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 2p37_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNSX XXTNALHFVF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SSDSHPADGI 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2 D N 1.127 121.519 120.400 -0.013 0.000 2.378 2 D HA 0.428 5.165 4.640 0.161 0.000 0.238 2 D C 0.216 176.521 176.300 0.010 0.000 1.180 2 D CA 0.920 54.908 54.000 -0.020 0.000 0.895 2 D CB 0.567 41.320 40.800 -0.077 0.000 1.192 2 D HN 0.406 nan 8.370 nan 0.000 0.438 3 T N 1.633 116.204 114.554 0.030 0.000 2.837 3 T HA 0.480 4.927 4.350 0.161 0.000 0.285 3 T C -0.033 174.692 174.700 0.043 0.000 0.984 3 T CA -0.533 61.606 62.100 0.066 0.000 1.049 3 T CB 0.620 69.542 68.868 0.090 0.000 0.947 3 T HN 0.101 nan 8.240 nan 0.000 0.472 4 I N 3.488 124.101 120.570 0.073 0.000 2.534 4 I HA 0.356 4.622 4.170 0.161 0.000 0.288 4 I C -0.557 175.645 176.117 0.141 0.000 1.077 4 I CA -0.820 60.494 61.300 0.023 0.000 1.051 4 I CB 1.897 39.719 38.000 -0.298 0.000 1.234 4 I HN 0.308 nan 8.210 nan 0.000 0.425 5 V N 5.433 125.413 119.914 0.109 0.000 2.347 5 V HA 0.810 5.027 4.120 0.161 0.000 0.280 5 V C 0.314 176.483 176.094 0.124 0.000 1.021 5 V CA -0.372 62.012 62.300 0.140 0.000 0.847 5 V CB 1.451 33.345 31.823 0.118 0.000 0.990 5 V HN 0.893 nan 8.190 nan 0.000 0.444 6 A N 4.560 127.488 122.820 0.180 0.000 2.469 6 A HA 0.896 5.313 4.320 0.161 0.000 0.299 6 A C -1.083 176.638 177.584 0.227 0.000 1.098 6 A CA -0.622 51.517 52.037 0.170 0.000 0.737 6 A CB 2.132 21.213 19.000 0.135 0.000 1.312 6 A HN 0.547 nan 8.150 nan 0.000 0.414 7 V N 2.366 122.450 119.914 0.282 0.000 2.347 7 V HA 0.353 4.569 4.120 0.161 0.000 0.280 7 V C -0.022 176.181 176.094 0.182 0.000 1.021 7 V CA -0.307 62.150 62.300 0.261 0.000 0.847 7 V CB 1.008 33.037 31.823 0.343 0.000 0.990 7 V HN 0.979 nan 8.190 nan 0.000 0.444 8 E N 5.559 125.821 120.200 0.104 0.000 2.191 8 E HA 0.613 5.059 4.350 0.161 0.000 0.278 8 E C -1.460 175.096 176.600 -0.074 0.000 0.972 8 E CA -0.952 55.469 56.400 0.036 0.000 0.804 8 E CB 1.765 31.498 29.700 0.054 0.000 1.110 8 E HN 0.345 nan 8.360 nan 0.000 0.394 9 L N 3.409 124.547 121.223 -0.142 0.000 2.297 9 L HA 0.272 4.708 4.340 0.161 0.000 0.277 9 L C -0.714 176.124 176.870 -0.054 0.000 1.040 9 L CA -0.311 54.338 54.840 -0.318 0.000 0.867 9 L CB 0.719 42.419 42.059 -0.598 0.000 1.244 9 L HN 0.617 nan 8.230 nan 0.000 0.433 10 D N 0.838 121.188 120.400 -0.084 0.000 2.392 10 D HA 0.241 4.978 4.640 0.161 0.000 0.228 10 D C 1.084 177.392 176.300 0.014 0.000 1.074 10 D CA -0.134 53.788 54.000 -0.131 0.000 0.838 10 D CB 1.473 41.995 40.800 -0.464 0.000 1.067 10 D HN 0.564 nan 8.370 nan 0.000 0.511 11 T N 0.999 115.643 114.554 0.151 0.000 3.057 11 T HA 0.046 4.492 4.350 0.161 0.000 0.254 11 T C 0.576 175.359 174.700 0.139 0.000 1.094 11 T CA 0.207 62.406 62.100 0.165 0.000 1.088 11 T CB -0.119 68.843 68.868 0.157 0.000 0.934 11 T HN 0.357 nan 8.240 nan 0.000 0.497 12 Y N 2.777 123.101 120.300 0.041 0.000 2.326 12 Y HA 0.510 5.156 4.550 0.160 0.000 0.331 12 Y C -3.126 172.829 175.900 0.092 0.000 0.962 12 Y CA -3.218 54.908 58.100 0.043 0.000 1.167 12 Y CB 1.940 40.420 38.460 0.034 0.000 1.148 12 Y HN -0.062 nan 8.280 nan 0.000 0.463 13 P HA 0.202 nan 4.420 nan 0.000 0.281 13 P C -1.282 175.850 177.300 -0.279 0.000 1.286 13 P CA 0.015 62.956 63.100 -0.265 0.000 0.772 13 P CB 0.368 31.899 31.700 -0.281 0.000 0.862 14 N N 1.176 119.873 118.700 -0.005 0.000 3.234 14 N HA 0.059 4.895 4.740 0.161 0.000 0.272 14 N C 1.182 176.687 175.510 -0.008 0.000 1.254 14 N CA -0.177 52.918 53.050 0.075 0.000 1.087 14 N CB 0.029 38.609 38.487 0.156 0.000 1.356 14 N HN 0.352 nan 8.380 nan 0.000 0.511 15 T N -2.914 111.606 114.554 -0.057 0.000 2.977 15 T HA -0.120 4.327 4.350 0.161 0.000 0.271 15 T C 0.967 175.638 174.700 -0.049 0.000 1.105 15 T CA 0.939 62.990 62.100 -0.082 0.000 1.116 15 T CB 0.072 68.882 68.868 -0.097 0.000 0.878 15 T HN 0.198 nan 8.240 nan 0.000 0.509 16 D N 1.617 122.008 120.400 -0.015 0.000 2.347 16 D HA 0.115 4.851 4.640 0.161 0.000 0.213 16 D C 1.368 177.660 176.300 -0.013 0.000 0.985 16 D CA 0.555 54.550 54.000 -0.008 0.000 0.879 16 D CB 0.090 40.897 40.800 0.011 0.000 0.919 16 D HN 0.734 nan 8.370 nan 0.000 0.526 17 I N -4.037 116.524 120.570 -0.015 0.000 3.654 17 I HA 0.481 4.748 4.170 0.161 0.000 0.337 17 I C 0.987 177.073 176.117 -0.052 0.000 1.568 17 I CA -0.455 60.828 61.300 -0.028 0.000 1.115 17 I CB 0.651 38.642 38.000 -0.016 0.000 1.300 17 I HN -0.108 nan 8.210 nan 0.000 0.471 18 G N 0.490 109.249 108.800 -0.068 0.000 2.179 18 G HA2 -0.257 3.799 3.960 0.161 0.000 0.260 18 G HA3 -0.257 3.799 3.960 0.161 0.000 0.260 18 G C -0.141 174.671 174.900 -0.146 0.000 0.977 18 G CA 0.199 45.240 45.100 -0.098 0.000 0.641 18 G HN 0.517 nan 8.290 nan 0.000 0.533 19 D N 1.933 122.248 120.400 -0.142 0.000 2.423 19 D HA 0.390 5.126 4.640 0.161 0.000 0.238 19 D C -1.058 175.016 176.300 -0.377 0.000 1.142 19 D CA -0.718 53.127 54.000 -0.259 0.000 0.884 19 D CB 0.980 41.714 40.800 -0.111 0.000 1.199 19 D HN 0.248 nan 8.370 nan 0.000 0.438 20 P HA 0.018 nan 4.420 nan 0.000 0.274 20 P C 0.112 177.014 177.300 -0.663 0.000 1.260 20 P CA -0.216 62.447 63.100 -0.729 0.000 0.793 20 P CB 0.389 31.361 31.700 -1.213 0.000 1.048 21 S N -1.567 113.740 115.700 -0.656 0.000 2.679 21 S HA 0.173 4.740 4.470 0.161 0.000 0.233 21 S C -0.015 174.467 174.600 -0.196 0.000 0.951 21 S CA -0.358 57.646 58.200 -0.326 0.000 0.973 21 S CB -1.381 61.721 63.200 -0.163 0.000 0.778 21 S HN 0.452 nan 8.310 nan 0.000 0.477 22 Y N -2.821 117.476 120.300 -0.005 0.000 2.615 22 Y HA 0.848 5.495 4.550 0.161 0.000 0.341 22 Y C -3.436 172.571 175.900 0.179 0.000 1.089 22 Y CA -3.703 54.421 58.100 0.041 0.000 1.049 22 Y CB -0.233 38.254 38.460 0.045 0.000 1.296 22 Y HN -0.160 nan 8.280 nan 0.000 0.470 23 P HA 0.196 nan 4.420 nan 0.000 0.272 23 P C -0.988 176.675 177.300 0.606 0.000 1.230 23 P CA 0.476 63.787 63.100 0.352 0.000 0.788 23 P CB 0.360 32.136 31.700 0.125 0.000 0.949 24 H N 0.236 119.599 119.070 0.487 0.000 3.064 24 H HA 0.404 5.056 4.556 0.160 0.000 0.352 24 H C -0.777 174.741 175.328 0.318 0.000 1.260 24 H CA -1.113 55.203 56.048 0.447 0.000 1.160 24 H CB 0.400 30.363 29.762 0.336 0.000 1.879 24 H HN 0.322 nan 8.280 nan 0.000 0.544 25 I N 0.152 120.835 120.570 0.189 0.000 2.428 25 I HA 0.754 5.020 4.170 0.161 0.000 0.289 25 I C 0.072 176.274 176.117 0.141 0.000 1.019 25 I CA -0.435 60.857 61.300 -0.014 0.000 1.351 25 I CB 1.445 39.350 38.000 -0.159 0.000 1.412 25 I HN 0.681 nan 8.210 nan 0.000 0.513 26 G N 6.509 115.380 108.800 0.119 0.000 2.571 26 G HA2 0.624 4.680 3.960 0.161 0.000 0.304 26 G HA3 0.624 4.680 3.960 0.161 0.000 0.304 26 G C -0.907 174.061 174.900 0.113 0.000 1.314 26 G CA -0.679 44.513 45.100 0.154 0.000 0.975 26 G HN 0.479 nan 8.290 nan 0.000 0.485 27 I N 1.994 122.615 120.570 0.085 0.000 2.304 27 I HA 0.291 4.558 4.170 0.161 0.000 0.291 27 I C -0.861 175.288 176.117 0.054 0.000 1.018 27 I CA -0.943 60.419 61.300 0.103 0.000 1.260 27 I CB 1.232 39.313 38.000 0.135 0.000 1.390 27 I HN 0.287 nan 8.210 nan 0.000 0.475 28 D N 7.418 127.892 120.400 0.122 0.000 2.256 28 D HA 0.435 5.171 4.640 0.161 0.000 0.240 28 D C -0.058 176.347 176.300 0.177 0.000 1.062 28 D CA -0.181 53.891 54.000 0.121 0.000 0.832 28 D CB 2.321 43.252 40.800 0.217 0.000 1.135 28 D HN 0.145 nan 8.370 nan 0.000 0.484 29 I N 2.506 123.153 120.570 0.128 0.000 2.464 29 I HA 0.146 4.412 4.170 0.161 0.000 0.277 29 I C 0.729 176.930 176.117 0.140 0.000 1.040 29 I CA -0.438 60.963 61.300 0.169 0.000 1.153 29 I CB 0.696 38.813 38.000 0.195 0.000 1.274 29 I HN 0.452 nan 8.210 nan 0.000 0.469 30 K N 1.306 121.851 120.400 0.241 0.000 3.407 30 K HA -0.183 4.234 4.320 0.161 0.000 0.312 30 K C 0.302 176.919 176.600 0.028 0.000 1.302 30 K CA 0.973 57.411 56.287 0.252 0.000 0.931 30 K CB -0.832 31.760 32.500 0.153 0.000 1.257 30 K HN 0.596 nan 8.250 nan 0.000 0.454 31 S N -0.456 115.067 115.700 -0.295 0.000 2.536 31 S HA 0.345 4.911 4.470 0.161 0.000 0.271 31 S C 0.439 174.369 174.600 -1.116 0.000 1.134 31 S CA -0.376 57.359 58.200 -0.774 0.000 0.897 31 S CB 2.355 65.353 63.200 -0.336 0.000 1.094 31 S HN 0.063 nan 8.310 nan 0.000 0.473 32 V N 4.171 123.233 119.914 -1.419 0.000 2.867 32 V HA 0.076 4.292 4.120 0.161 0.000 0.260 32 V C 0.898 176.860 176.094 -0.220 0.000 1.099 32 V CA 1.475 63.439 62.300 -0.561 0.000 1.122 32 V CB -0.573 31.093 31.823 -0.261 0.000 0.708 32 V HN 0.689 nan 8.190 nan 0.000 0.490 33 R N 1.203 121.554 120.500 -0.249 0.000 2.220 33 R HA 0.269 4.706 4.340 0.161 0.000 0.340 33 R C 0.390 176.614 176.300 -0.126 0.000 1.076 33 R CA -0.078 55.936 56.100 -0.143 0.000 0.920 33 R CB 0.657 30.873 30.300 -0.140 0.000 1.062 33 R HN 0.296 nan 8.270 nan 0.000 0.469 34 S N 2.888 118.544 115.700 -0.073 0.000 2.560 34 S HA 0.001 4.567 4.470 0.161 0.000 0.284 34 S C 1.177 175.689 174.600 -0.147 0.000 1.327 34 S CA -0.318 57.843 58.200 -0.064 0.000 1.055 34 S CB 0.768 63.980 63.200 0.018 0.000 0.868 34 S HN 0.435 nan 8.310 nan 0.000 0.506 35 K N 1.557 121.806 120.400 -0.252 0.000 2.103 35 K HA 0.133 4.550 4.320 0.161 0.000 0.204 35 K C 0.510 176.853 176.600 -0.428 0.000 1.052 35 K CA 1.201 57.202 56.287 -0.476 0.000 0.945 35 K CB 0.068 31.912 32.500 -1.092 0.000 0.722 35 K HN 0.347 nan 8.250 nan 0.000 0.443 36 K N 0.902 121.129 120.400 -0.288 0.000 2.501 36 K HA 0.218 4.634 4.320 0.161 0.000 0.252 36 K C -0.883 175.714 176.600 -0.004 0.000 0.934 36 K CA -0.169 56.053 56.287 -0.108 0.000 0.797 36 K CB 2.257 34.736 32.500 -0.036 0.000 1.270 36 K HN 0.151 nan 8.250 nan 0.000 0.431 37 T N -1.158 113.424 114.554 0.046 0.000 2.916 37 T HA 0.889 5.336 4.350 0.161 0.000 0.292 37 T C -0.809 173.990 174.700 0.165 0.000 1.064 37 T CA -0.925 61.255 62.100 0.132 0.000 1.011 37 T CB 2.032 70.955 68.868 0.092 0.000 1.152 37 T HN 0.492 nan 8.240 nan 0.000 0.510 38 A N 1.238 124.193 122.820 0.226 0.000 2.449 38 A HA 0.723 5.139 4.320 0.161 0.000 0.302 38 A C -0.296 177.472 177.584 0.306 0.000 1.048 38 A CA -1.055 51.107 52.037 0.208 0.000 0.708 38 A CB 1.431 20.515 19.000 0.141 0.000 1.274 38 A HN 1.073 nan 8.150 nan 0.000 0.410 39 K N 1.096 121.598 120.400 0.169 0.000 2.448 39 K HA 0.172 4.588 4.320 0.161 0.000 0.278 39 K C -1.104 175.643 176.600 0.245 0.000 1.009 39 K CA 0.263 56.574 56.287 0.040 0.000 0.995 39 K CB 0.399 32.528 32.500 -0.618 0.000 0.917 39 K HN 0.650 nan 8.250 nan 0.000 0.481 40 W N 5.569 126.942 121.300 0.122 0.000 2.619 40 W HA 0.243 5.001 4.660 0.163 0.000 0.327 40 W C -1.175 175.419 176.519 0.125 0.000 1.027 40 W CA -1.215 56.207 57.345 0.128 0.000 1.233 40 W CB 0.740 30.290 29.460 0.150 0.000 1.370 40 W HN 0.634 nan 8.180 nan 0.000 0.453 41 N N 7.325 125.989 118.700 -0.060 0.000 2.605 41 N HA 0.019 4.855 4.740 0.161 0.000 0.258 41 N C 0.266 175.385 175.510 -0.652 0.000 1.156 41 N CA -0.241 52.641 53.050 -0.280 0.000 1.008 41 N CB 0.241 38.667 38.487 -0.102 0.000 1.354 41 N HN 0.418 nan 8.380 nan 0.000 0.509 42 M N 2.902 121.822 119.600 -1.134 0.000 2.327 42 M HA -0.061 4.515 4.480 0.161 0.000 0.353 42 M C -0.498 175.493 176.300 -0.516 0.000 1.539 42 M CA 0.918 55.558 55.300 -1.100 0.000 1.039 42 M CB 0.114 32.100 32.600 -1.022 0.000 1.967 42 M HN 0.486 nan 8.290 nan 0.000 0.459 43 Q N 4.646 124.070 119.800 -0.627 0.000 2.390 43 Q HA 0.226 4.663 4.340 0.161 0.000 0.249 43 Q C -0.138 175.637 176.000 -0.374 0.000 0.996 43 Q CA -0.275 55.114 55.803 -0.689 0.000 0.899 43 Q CB 0.662 28.698 28.738 -1.170 0.000 1.216 43 Q HN 0.614 nan 8.270 nan 0.000 0.465 44 N N 1.306 119.887 118.700 -0.198 0.000 2.483 44 N HA -0.000 4.836 4.740 0.161 0.000 0.264 44 N C 0.748 176.238 175.510 -0.034 0.000 1.197 44 N CA 0.986 53.998 53.050 -0.063 0.000 0.927 44 N CB 0.412 38.873 38.487 -0.044 0.000 1.065 44 N HN 0.894 nan 8.380 nan 0.000 0.461 45 G N 2.165 110.989 108.800 0.040 0.000 2.189 45 G HA2 -0.243 3.813 3.960 0.161 0.000 0.267 45 G HA3 -0.243 3.813 3.960 0.161 0.000 0.267 45 G C -0.168 174.758 174.900 0.045 0.000 0.975 45 G CA 0.303 45.432 45.100 0.049 0.000 0.644 45 G HN 0.561 nan 8.290 nan 0.000 0.537 46 K N 0.197 120.613 120.400 0.027 0.000 2.098 46 K HA 0.592 5.008 4.320 0.161 0.000 0.258 46 K C 0.466 177.195 176.600 0.215 0.000 0.973 46 K CA -0.819 55.506 56.287 0.062 0.000 0.898 46 K CB 1.926 34.366 32.500 -0.101 0.000 1.057 46 K HN 0.080 nan 8.250 nan 0.000 0.447 47 V N 2.200 122.201 119.914 0.145 0.000 2.415 47 V HA 0.167 4.384 4.120 0.161 0.000 0.267 47 V C 0.951 176.957 176.094 -0.147 0.000 1.042 47 V CA -0.235 62.062 62.300 -0.005 0.000 1.000 47 V CB 0.374 32.189 31.823 -0.014 0.000 1.015 47 V HN 0.811 nan 8.190 nan 0.000 0.478 48 G N 3.689 111.996 108.800 -0.821 0.000 2.462 48 G HA2 0.600 4.656 3.960 0.161 0.000 0.319 48 G HA3 0.600 4.656 3.960 0.161 0.000 0.319 48 G C -0.401 173.825 174.900 -1.123 0.000 1.171 48 G CA -0.370 43.869 45.100 -1.436 0.000 0.920 48 G HN 0.577 nan 8.290 nan 0.000 0.499 49 T N 0.170 114.362 114.554 -0.603 0.000 2.824 49 T HA 0.641 5.087 4.350 0.161 0.000 0.282 49 T C -0.092 174.411 174.700 -0.330 0.000 0.993 49 T CA -0.134 61.728 62.100 -0.398 0.000 0.967 49 T CB 1.662 70.353 68.868 -0.295 0.000 0.960 49 T HN 0.866 nan 8.240 nan 0.000 0.441 50 A N 3.264 125.764 122.820 -0.533 0.000 2.318 50 A HA 0.722 5.138 4.320 0.161 0.000 0.324 50 A C -0.717 176.503 177.584 -0.606 0.000 1.170 50 A CA -0.737 50.944 52.037 -0.592 0.000 0.810 50 A CB 0.692 19.104 19.000 -0.979 0.000 1.198 50 A HN 0.913 nan 8.150 nan 0.000 0.484 51 H N 1.682 120.650 119.070 -0.170 0.000 2.529 51 H HA 0.531 5.183 4.556 0.160 0.000 0.348 51 H C -1.451 173.853 175.328 -0.041 0.000 1.079 51 H CA -0.306 55.690 56.048 -0.087 0.000 1.198 51 H CB 1.779 31.501 29.762 -0.067 0.000 1.521 51 H HN 0.489 nan 8.280 nan 0.000 0.514 52 I N 4.175 124.807 120.570 0.104 0.000 2.466 52 I HA 0.281 4.548 4.170 0.161 0.000 0.289 52 I C -0.134 176.049 176.117 0.110 0.000 1.026 52 I CA -0.392 60.989 61.300 0.135 0.000 1.078 52 I CB 2.069 40.181 38.000 0.187 0.000 1.249 52 I HN 0.469 nan 8.210 nan 0.000 0.429 53 I N 6.007 126.619 120.570 0.069 0.000 2.608 53 I HA 0.653 4.919 4.170 0.161 0.000 0.295 53 I C -2.037 174.022 176.117 -0.097 0.000 1.049 53 I CA -0.658 60.616 61.300 -0.043 0.000 1.063 53 I CB 2.029 39.988 38.000 -0.069 0.000 1.248 53 I HN 0.612 nan 8.210 nan 0.000 0.424 54 Y N 6.167 126.133 120.300 -0.558 0.000 2.513 54 Y HA 0.577 5.221 4.550 0.157 0.000 0.340 54 Y C -1.574 174.042 175.900 -0.473 0.000 1.055 54 Y CA -0.705 57.035 58.100 -0.599 0.000 1.020 54 Y CB 1.724 39.502 38.460 -1.136 0.000 1.301 54 Y HN 0.861 nan 8.280 nan 0.000 0.453 55 N N -0.184 117.964 118.700 -0.920 0.000 2.357 55 N HA 0.360 5.197 4.740 0.161 0.000 0.284 55 N C -0.702 174.242 175.510 -0.944 0.000 1.236 55 N CA -0.352 52.276 53.050 -0.704 0.000 0.774 55 N CB 1.789 40.056 38.487 -0.367 0.000 1.534 55 N HN 0.376 nan 8.380 nan 0.000 0.478 56 S N -0.793 114.627 115.700 -0.465 0.000 2.650 56 S HA 0.050 4.617 4.470 0.161 0.000 0.219 56 S C 0.881 175.350 174.600 -0.219 0.000 0.960 56 S CA 0.008 58.034 58.200 -0.289 0.000 0.925 56 S CB -0.565 62.618 63.200 -0.028 0.000 0.775 56 S HN 0.384 nan 8.310 nan 0.000 0.525 57 V N 1.533 121.302 119.914 -0.241 0.000 2.341 57 V HA 0.190 4.406 4.120 0.161 0.000 0.240 57 V C 2.759 178.752 176.094 -0.169 0.000 1.035 57 V CA 1.619 63.821 62.300 -0.163 0.000 1.033 57 V CB -1.328 30.415 31.823 -0.134 0.000 0.678 57 V HN 0.593 nan 8.190 nan 0.000 0.464 58 G N -1.115 107.559 108.800 -0.211 0.000 2.511 58 G HA2 -0.119 3.938 3.960 0.161 0.000 0.217 58 G HA3 -0.119 3.938 3.960 0.161 0.000 0.217 58 G C 0.853 175.640 174.900 -0.189 0.000 1.133 58 G CA 0.387 45.382 45.100 -0.176 0.000 0.792 58 G HN 0.520 nan 8.290 nan 0.000 0.539 59 K N -0.745 119.468 120.400 -0.312 0.000 3.035 59 K HA -0.219 4.198 4.320 0.161 0.000 0.262 59 K C 0.326 176.900 176.600 -0.044 0.000 1.024 59 K CA 0.558 56.698 56.287 -0.245 0.000 0.748 59 K CB -0.921 31.549 32.500 -0.050 0.000 1.247 59 K HN 0.467 nan 8.250 nan 0.000 0.482 60 R N 1.518 121.940 120.500 -0.130 0.000 2.265 60 R HA 0.256 4.692 4.340 0.161 0.000 0.328 60 R C -0.790 175.621 176.300 0.185 0.000 0.969 60 R CA -0.776 55.343 56.100 0.032 0.000 0.832 60 R CB 0.683 30.968 30.300 -0.025 0.000 1.139 60 R HN 0.099 nan 8.270 nan 0.000 0.457 61 L N 3.870 125.296 121.223 0.338 0.000 2.283 61 L HA 0.322 4.759 4.340 0.161 0.000 0.287 61 L C -1.097 175.908 176.870 0.226 0.000 1.073 61 L CA 0.551 55.597 54.840 0.343 0.000 0.822 61 L CB 1.234 43.485 42.059 0.319 0.000 1.186 61 L HN 0.531 nan 8.230 nan 0.000 0.436 62 S N 3.804 119.601 115.700 0.162 0.000 2.503 62 S HA 0.944 5.511 4.470 0.161 0.000 0.301 62 S C -0.582 174.091 174.600 0.121 0.000 1.087 62 S CA -0.449 57.822 58.200 0.118 0.000 1.042 62 S CB 1.779 65.015 63.200 0.060 0.000 1.043 62 S HN 0.881 nan 8.310 nan 0.000 0.489 63 A N 1.846 124.728 122.820 0.103 0.000 2.455 63 A HA 0.791 5.208 4.320 0.161 0.000 0.300 63 A C -0.806 176.801 177.584 0.040 0.000 1.040 63 A CA -0.802 51.285 52.037 0.083 0.000 0.697 63 A CB 1.056 20.114 19.000 0.096 0.000 1.265 63 A HN 0.908 nan 8.150 nan 0.000 0.407 64 V N -0.057 119.875 119.914 0.031 0.000 2.680 64 V HA 0.880 5.097 4.120 0.161 0.000 0.309 64 V C -0.494 175.571 176.094 -0.048 0.000 1.052 64 V CA -0.866 61.441 62.300 0.011 0.000 0.908 64 V CB 1.403 33.258 31.823 0.052 0.000 1.001 64 V HN 0.708 nan 8.190 nan 0.000 0.431 65 V N 3.210 123.062 119.914 -0.104 0.000 2.444 65 V HA 0.802 5.018 4.120 0.161 0.000 0.294 65 V C 0.140 176.219 176.094 -0.026 0.000 1.022 65 V CA 0.039 62.235 62.300 -0.174 0.000 0.850 65 V CB 1.483 33.005 31.823 -0.502 0.000 0.992 65 V HN 1.253 nan 8.190 nan 0.000 0.426 66 S N 3.910 119.575 115.700 -0.059 0.000 2.632 66 S HA 0.883 5.449 4.470 0.161 0.000 0.289 66 S C -1.469 173.034 174.600 -0.162 0.000 1.115 66 S CA -0.752 57.456 58.200 0.013 0.000 0.889 66 S CB 2.075 65.313 63.200 0.065 0.000 1.116 66 S HN 0.416 nan 8.310 nan 0.000 0.486 67 Y N 0.099 120.467 120.300 0.112 0.000 2.570 67 Y HA 0.492 5.139 4.550 0.162 0.000 0.345 67 Y C -1.953 173.972 175.900 0.041 0.000 1.014 67 Y CA -2.085 56.050 58.100 0.059 0.000 1.063 67 Y CB 1.686 40.194 38.460 0.080 0.000 1.272 67 Y HN 0.429 nan 8.280 nan 0.000 0.477 68 P HA -0.195 nan 4.420 nan 0.000 0.217 68 P C 0.819 178.179 177.300 0.100 0.000 1.148 68 P CA 2.148 65.316 63.100 0.113 0.000 0.828 68 P CB 0.057 31.810 31.700 0.088 0.000 0.783 69 N N -1.396 117.370 118.700 0.109 0.000 2.364 69 N HA -0.110 4.726 4.740 0.161 0.000 0.183 69 N C 1.349 176.907 175.510 0.080 0.000 1.022 69 N CA 1.186 54.279 53.050 0.073 0.000 0.883 69 N CB -0.479 38.034 38.487 0.042 0.000 0.965 69 N HN 0.179 nan 8.380 nan 0.000 0.438 70 G N 0.693 109.561 108.800 0.114 0.000 2.211 70 G HA2 -0.273 3.783 3.960 0.161 0.000 0.201 70 G HA3 -0.273 3.783 3.960 0.161 0.000 0.201 70 G C -0.357 174.614 174.900 0.117 0.000 0.997 70 G CA 0.004 45.164 45.100 0.100 0.000 0.652 70 G HN 0.611 nan 8.290 nan 0.000 0.500 71 D N 1.836 122.324 120.400 0.148 0.000 2.570 71 D HA 0.407 5.143 4.640 0.161 0.000 0.243 71 D C 0.711 177.153 176.300 0.238 0.000 1.171 71 D CA 1.385 55.497 54.000 0.186 0.000 0.879 71 D CB 0.166 41.097 40.800 0.218 0.000 1.143 71 D HN 0.779 nan 8.370 nan 0.000 0.511 72 S N 1.959 117.772 115.700 0.188 0.000 2.599 72 S HA 0.858 5.424 4.470 0.161 0.000 0.287 72 S C -0.872 173.840 174.600 0.186 0.000 1.105 72 S CA -0.944 57.369 58.200 0.187 0.000 0.899 72 S CB 1.967 65.235 63.200 0.113 0.000 1.100 72 S HN 0.668 nan 8.310 nan 0.000 0.482 73 A N 1.374 124.304 122.820 0.183 0.000 2.356 73 A HA 0.804 5.220 4.320 0.161 0.000 0.310 73 A C -0.334 177.288 177.584 0.062 0.000 1.075 73 A CA -0.700 51.427 52.037 0.149 0.000 0.746 73 A CB 1.272 20.423 19.000 0.251 0.000 1.221 73 A HN 0.781 nan 8.150 nan 0.000 0.443 74 T N 1.254 115.847 114.554 0.065 0.000 2.856 74 T HA 0.615 5.062 4.350 0.161 0.000 0.283 74 T C -1.001 173.737 174.700 0.063 0.000 1.008 74 T CA -0.474 61.656 62.100 0.049 0.000 0.997 74 T CB 1.550 70.445 68.868 0.045 0.000 0.992 74 T HN 0.903 nan 8.240 nan 0.000 0.454 75 V N 2.227 122.181 119.914 0.066 0.000 2.841 75 V HA 0.794 5.010 4.120 0.161 0.000 0.310 75 V C -1.193 174.966 176.094 0.109 0.000 1.090 75 V CA -0.298 62.056 62.300 0.091 0.000 0.930 75 V CB 2.377 34.258 31.823 0.097 0.000 1.014 75 V HN 0.975 nan 8.190 nan 0.000 0.425 76 S N 4.999 120.777 115.700 0.130 0.000 2.541 76 S HA 0.723 5.290 4.470 0.161 0.000 0.280 76 S C -1.964 172.786 174.600 0.249 0.000 1.112 76 S CA -0.427 57.870 58.200 0.161 0.000 0.925 76 S CB 1.792 65.058 63.200 0.111 0.000 1.067 76 S HN 0.766 nan 8.310 nan 0.000 0.479 77 Y N 1.928 122.285 120.300 0.095 0.000 2.361 77 Y HA 0.337 4.984 4.550 0.161 0.000 0.328 77 Y C -1.437 174.529 175.900 0.110 0.000 1.044 77 Y CA -1.402 56.753 58.100 0.092 0.000 1.085 77 Y CB 0.876 39.395 38.460 0.097 0.000 1.194 77 Y HN 0.557 nan 8.280 nan 0.000 0.438 78 D N 4.981 125.270 120.400 -0.185 0.000 2.401 78 D HA 0.348 5.084 4.640 0.161 0.000 0.254 78 D C -0.710 175.253 176.300 -0.561 0.000 1.192 78 D CA 0.739 54.586 54.000 -0.256 0.000 0.885 78 D CB 1.580 42.280 40.800 -0.168 0.000 1.147 78 D HN 0.343 nan 8.370 nan 0.000 0.478 79 V N 2.236 122.015 119.914 -0.226 0.000 2.924 79 V HA 0.142 4.358 4.120 0.161 0.000 0.300 79 V C -1.687 174.448 176.094 0.068 0.000 1.227 79 V CA -0.909 61.292 62.300 -0.164 0.000 0.954 79 V CB 2.608 34.375 31.823 -0.094 0.000 1.055 79 V HN 0.350 nan 8.190 nan 0.000 0.429 80 D N 5.113 125.537 120.400 0.040 0.000 2.441 80 D HA 0.303 5.039 4.640 0.161 0.000 0.221 80 D C 1.118 177.461 176.300 0.070 0.000 1.156 80 D CA -0.042 54.011 54.000 0.088 0.000 0.896 80 D CB 1.101 41.906 40.800 0.008 0.000 1.028 80 D HN 0.588 nan 8.370 nan 0.000 0.509 81 L N 2.383 123.674 121.223 0.113 0.000 2.456 81 L HA -0.092 4.345 4.340 0.161 0.000 0.224 81 L C 1.370 178.273 176.870 0.055 0.000 1.148 81 L CA 0.434 55.304 54.840 0.050 0.000 0.825 81 L CB -0.039 41.959 42.059 -0.102 0.000 0.937 81 L HN 0.245 nan 8.230 nan 0.000 0.450 82 D N 0.336 120.672 120.400 -0.107 0.000 2.263 82 D HA -0.151 4.585 4.640 0.161 0.000 0.208 82 D C 1.524 177.541 176.300 -0.471 0.000 0.971 82 D CA 1.153 54.770 54.000 -0.639 0.000 0.867 82 D CB -0.144 40.296 40.800 -0.600 0.000 0.929 82 D HN 0.458 nan 8.370 nan 0.000 0.492 83 N N -1.071 117.528 118.700 -0.168 0.000 2.254 83 N HA 0.053 4.890 4.740 0.161 0.000 0.190 83 N C 1.064 176.590 175.510 0.026 0.000 1.107 83 N CA -0.155 52.850 53.050 -0.075 0.000 0.869 83 N CB 1.358 39.816 38.487 -0.048 0.000 0.983 83 N HN -0.049 nan 8.380 nan 0.000 0.487 84 V N 0.625 120.582 119.914 0.072 0.000 2.721 84 V HA 0.185 4.401 4.120 0.161 0.000 0.236 84 V C 0.649 176.851 176.094 0.182 0.000 1.116 84 V CA 0.397 62.769 62.300 0.119 0.000 1.148 84 V CB 0.294 32.186 31.823 0.115 0.000 0.886 84 V HN 0.103 nan 8.190 nan 0.000 0.490 85 L N 2.793 124.171 121.223 0.258 0.000 2.375 85 L HA 0.343 4.780 4.340 0.161 0.000 0.271 85 L C -2.117 175.049 176.870 0.494 0.000 1.107 85 L CA -1.659 53.373 54.840 0.319 0.000 0.806 85 L CB 0.906 43.149 42.059 0.306 0.000 1.146 85 L HN 0.149 nan 8.230 nan 0.000 0.447 86 P HA -0.043 nan 4.420 nan 0.000 0.271 86 P C 0.186 177.433 177.300 -0.089 0.000 1.233 86 P CA -0.158 63.070 63.100 0.214 0.000 0.789 86 P CB 0.724 32.491 31.700 0.112 0.000 0.951 87 E N 0.562 120.449 120.200 -0.522 0.000 2.118 87 E HA -0.155 4.292 4.350 0.161 0.000 0.195 87 E C -0.355 175.803 176.600 -0.736 0.000 0.992 87 E CA 1.064 56.593 56.400 -1.452 0.000 0.804 87 E CB 0.045 29.015 29.700 -1.216 0.000 0.741 87 E HN 0.428 nan 8.360 nan 0.000 0.458 88 W N 0.079 121.177 121.300 -0.338 0.000 2.632 88 W HA 0.409 5.125 4.660 0.094 0.000 0.328 88 W C -0.655 175.782 176.519 -0.137 0.000 1.044 88 W CA -0.885 56.334 57.345 -0.210 0.000 1.225 88 W CB 1.752 31.071 29.460 -0.234 0.000 1.396 88 W HN -0.165 nan 8.180 nan 0.000 0.499 89 V N 0.248 120.268 119.914 0.176 0.000 3.182 89 V HA 0.686 4.902 4.120 0.161 0.000 0.308 89 V C -0.790 175.329 176.094 0.043 0.000 1.240 89 V CA -1.718 60.619 62.300 0.062 0.000 1.063 89 V CB 2.141 33.953 31.823 -0.019 0.000 1.076 89 V HN 0.571 nan 8.190 nan 0.000 0.446 90 R N 0.342 120.817 120.500 -0.041 0.000 2.732 90 R HA 0.832 5.268 4.340 0.161 0.000 0.278 90 R C -0.958 175.195 176.300 -0.245 0.000 0.976 90 R CA -0.540 55.506 56.100 -0.089 0.000 0.963 90 R CB 2.214 32.462 30.300 -0.086 0.000 1.150 90 R HN 1.024 nan 8.270 nan 0.000 0.478 91 V N -1.152 118.604 119.914 -0.263 0.000 2.667 91 V HA 1.001 5.217 4.120 0.161 0.000 0.308 91 V C -0.025 175.876 176.094 -0.321 0.000 1.048 91 V CA -0.342 61.696 62.300 -0.437 0.000 0.928 91 V CB 1.630 33.148 31.823 -0.508 0.000 1.004 91 V HN 0.913 nan 8.190 nan 0.000 0.444 92 G N 2.440 110.713 108.800 -0.877 0.000 2.606 92 G HA2 0.635 4.691 3.960 0.161 0.000 0.300 92 G HA3 0.635 4.691 3.960 0.161 0.000 0.300 92 G C -1.902 172.491 174.900 -0.844 0.000 1.360 92 G CA -1.020 43.627 45.100 -0.756 0.000 0.783 92 G HN 0.881 nan 8.290 nan 0.000 0.484 93 L N 0.383 121.258 121.223 -0.581 0.000 2.362 93 L HA 0.800 5.236 4.340 0.161 0.000 0.271 93 L C -0.151 176.661 176.870 -0.096 0.000 1.002 93 L CA -0.907 53.638 54.840 -0.491 0.000 0.818 93 L CB 2.218 43.715 42.059 -0.936 0.000 1.298 93 L HN 0.594 nan 8.230 nan 0.000 0.420 94 S N 1.242 116.876 115.700 -0.110 0.000 2.546 94 S HA 0.938 5.505 4.470 0.161 0.000 0.274 94 S C -1.279 173.219 174.600 -0.170 0.000 1.121 94 S CA -0.163 57.952 58.200 -0.141 0.000 0.887 94 S CB 2.036 65.047 63.200 -0.314 0.000 1.094 94 S HN 0.812 nan 8.310 nan 0.000 0.474 95 A N 1.778 124.509 122.820 -0.148 0.000 2.583 95 A HA 0.971 5.388 4.320 0.161 0.000 0.289 95 A C -0.719 176.811 177.584 -0.091 0.000 1.151 95 A CA -0.292 51.681 52.037 -0.107 0.000 0.695 95 A CB 1.332 20.281 19.000 -0.085 0.000 1.290 95 A HN 1.833 nan 8.150 nan 0.000 0.419 96 S N -0.923 114.742 115.700 -0.059 0.000 2.565 96 S HA 0.858 5.425 4.470 0.161 0.000 0.269 96 S C -0.620 173.959 174.600 -0.036 0.000 1.153 96 S CA 0.156 58.323 58.200 -0.054 0.000 0.835 96 S CB 1.308 64.473 63.200 -0.059 0.000 1.122 96 S HN 2.231 nan 8.310 nan 0.000 0.462 97 T N -1.537 112.990 114.554 -0.045 0.000 2.896 97 T HA 0.909 5.356 4.350 0.161 0.000 0.297 97 T C 0.413 175.065 174.700 -0.080 0.000 1.108 97 T CA -0.195 61.872 62.100 -0.054 0.000 1.004 97 T CB 1.293 70.141 68.868 -0.032 0.000 1.159 97 T HN 1.344 nan 8.240 nan 0.000 0.499 98 G N 0.159 108.886 108.800 -0.122 0.000 3.259 98 G HA2 0.442 4.499 3.960 0.161 0.000 0.193 98 G HA3 0.442 4.499 3.960 0.161 0.000 0.193 98 G C 0.614 175.396 174.900 -0.197 0.000 1.457 98 G CA -0.004 45.009 45.100 -0.145 0.000 0.771 98 G HN 0.796 nan 8.290 nan 0.000 0.765 99 L N -0.282 120.760 121.223 -0.301 0.000 2.017 99 L HA 0.265 4.702 4.340 0.161 0.000 0.208 99 L C 0.662 177.171 176.870 -0.601 0.000 1.073 99 L CA 1.093 55.650 54.840 -0.473 0.000 0.745 99 L CB -0.700 40.968 42.059 -0.652 0.000 0.894 99 L HN 0.329 nan 8.230 nan 0.000 0.432 100 Y N 0.645 120.799 120.300 -0.243 0.000 2.458 100 Y HA 0.562 5.208 4.550 0.161 0.000 0.322 100 Y C 0.332 176.030 175.900 -0.335 0.000 1.259 100 Y CA -0.971 56.948 58.100 -0.303 0.000 1.302 100 Y CB 0.685 38.858 38.460 -0.480 0.000 1.314 100 Y HN 0.029 nan 8.280 nan 0.000 0.509 101 K N 0.196 120.380 120.400 -0.360 0.000 2.578 101 K HA 0.620 5.036 4.320 0.161 0.000 0.287 101 K C -1.791 174.850 176.600 0.068 0.000 1.010 101 K CA -0.909 55.357 56.287 -0.034 0.000 0.889 101 K CB 3.045 35.626 32.500 0.136 0.000 1.514 101 K HN 0.841 nan 8.250 nan 0.000 0.424 102 E N -0.353 119.923 120.200 0.127 0.000 2.396 102 E HA 0.211 4.658 4.350 0.161 0.000 0.280 102 E C -1.193 175.480 176.600 0.122 0.000 1.065 102 E CA -0.884 55.609 56.400 0.154 0.000 0.831 102 E CB 1.294 31.063 29.700 0.116 0.000 1.272 102 E HN 0.687 nan 8.360 nan 0.000 0.443 103 T N 0.213 114.842 114.554 0.126 0.000 2.913 103 T HA 0.328 4.774 4.350 0.161 0.000 0.297 103 T C 0.039 174.810 174.700 0.119 0.000 1.029 103 T CA -0.692 61.470 62.100 0.103 0.000 1.104 103 T CB 0.340 69.269 68.868 0.102 0.000 0.964 103 T HN 0.440 nan 8.240 nan 0.000 0.532 104 N N 2.312 121.064 118.700 0.086 0.000 2.886 104 N HA 0.197 5.034 4.740 0.161 0.000 0.285 104 N C -0.828 174.728 175.510 0.077 0.000 1.706 104 N CA -0.331 52.774 53.050 0.092 0.000 0.904 104 N CB 1.196 39.701 38.487 0.030 0.000 1.224 104 N HN 0.651 nan 8.380 nan 0.000 0.488 105 T N 1.507 116.142 114.554 0.134 0.000 2.780 105 T HA 0.344 4.790 4.350 0.161 0.000 0.294 105 T C 0.676 175.474 174.700 0.163 0.000 0.949 105 T CA -0.174 61.990 62.100 0.107 0.000 1.074 105 T CB 1.155 70.093 68.868 0.116 0.000 0.910 105 T HN 0.077 nan 8.240 nan 0.000 0.501 106 I N 4.592 125.195 120.570 0.056 0.000 2.336 106 I HA 0.241 4.507 4.170 0.161 0.000 0.292 106 I C 0.437 176.683 176.117 0.214 0.000 0.991 106 I CA -0.700 60.679 61.300 0.132 0.000 1.227 106 I CB 1.335 39.286 38.000 -0.083 0.000 1.366 106 I HN 0.560 nan 8.210 nan 0.000 0.466 107 L N 4.616 126.057 121.223 0.364 0.000 2.556 107 L HA 0.174 4.610 4.340 0.161 0.000 0.226 107 L C 0.633 177.824 176.870 0.534 0.000 1.089 107 L CA 0.422 55.504 54.840 0.403 0.000 0.864 107 L CB -0.146 42.060 42.059 0.244 0.000 1.067 107 L HN 0.765 nan 8.230 nan 0.000 0.477 108 S N -2.669 113.395 115.700 0.607 0.000 2.567 108 S HA 0.573 5.140 4.470 0.161 0.000 0.270 108 S C -2.146 172.910 174.600 0.760 0.000 1.152 108 S CA -0.751 57.779 58.200 0.551 0.000 0.835 108 S CB 1.650 65.038 63.200 0.312 0.000 1.115 108 S HN 0.090 nan 8.310 nan 0.000 0.459 109 W N 2.561 124.157 121.300 0.494 0.000 3.326 109 W HA 0.673 5.429 4.660 0.159 0.000 0.333 109 W C -1.259 175.495 176.519 0.392 0.000 1.108 109 W CA -0.325 57.344 57.345 0.541 0.000 1.245 109 W CB 1.553 31.454 29.460 0.735 0.000 1.331 109 W HN 1.220 nan 8.180 nan 0.000 0.464 110 S N 4.419 120.252 115.700 0.221 0.000 2.566 110 S HA 0.893 5.459 4.470 0.161 0.000 0.298 110 S C -1.510 172.837 174.600 -0.420 0.000 1.083 110 S CA -0.636 57.426 58.200 -0.230 0.000 0.978 110 S CB 2.744 65.911 63.200 -0.054 0.000 1.073 110 S HN 0.624 nan 8.310 nan 0.000 0.491 111 F N 0.568 119.896 119.950 -1.035 0.000 2.596 111 F HA 0.645 5.266 4.527 0.156 0.000 0.311 111 F C -1.290 174.150 175.800 -0.600 0.000 1.116 111 F CA -0.009 57.439 58.000 -0.920 0.000 0.957 111 F CB 2.038 40.152 39.000 -1.477 0.000 1.250 111 F HN 0.741 nan 8.300 nan 0.000 0.444 112 T N 3.770 117.651 114.554 -1.122 0.000 2.881 112 T HA 0.548 4.995 4.350 0.161 0.000 0.290 112 T C -1.330 172.805 174.700 -0.942 0.000 1.000 112 T CA -0.737 60.916 62.100 -0.745 0.000 0.978 112 T CB 1.682 70.294 68.868 -0.427 0.000 0.997 112 T HN 0.571 nan 8.240 nan 0.000 0.443 113 S N 2.211 117.613 115.700 -0.497 0.000 2.526 113 S HA 0.749 5.315 4.470 0.161 0.000 0.293 113 S C -1.426 173.149 174.600 -0.040 0.000 1.092 113 S CA -0.819 57.287 58.200 -0.156 0.000 0.980 113 S CB 0.620 63.926 63.200 0.176 0.000 1.048 113 S HN 0.621 nan 8.310 nan 0.000 0.483 114 K N 3.063 123.457 120.400 -0.011 0.000 2.498 114 K HA 0.524 4.941 4.320 0.161 0.000 0.254 114 K C -1.612 174.980 176.600 -0.014 0.000 0.933 114 K CA -0.709 55.564 56.287 -0.022 0.000 0.806 114 K CB 1.880 34.347 32.500 -0.054 0.000 1.301 114 K HN 0.451 nan 8.250 nan 0.000 0.432 115 L N 2.947 124.149 121.223 -0.035 0.000 2.342 115 L HA 0.452 4.889 4.340 0.161 0.000 0.276 115 L C -0.650 176.195 176.870 -0.040 0.000 0.997 115 L CA -0.749 54.058 54.840 -0.054 0.000 0.838 115 L CB 1.336 43.320 42.059 -0.125 0.000 1.224 115 L HN 0.411 nan 8.230 nan 0.000 0.416 116 K N 1.714 122.093 120.400 -0.034 0.000 2.164 116 K HA 0.637 5.053 4.320 0.161 0.000 0.258 116 K C -0.366 176.219 176.600 -0.024 0.000 0.951 116 K CA -0.538 55.731 56.287 -0.030 0.000 0.844 116 K CB 2.515 34.993 32.500 -0.037 0.000 1.099 116 K HN 0.512 nan 8.250 nan 0.000 0.435 117 S N 0.992 116.682 115.700 -0.018 0.000 3.446 117 S HA 0.125 4.692 4.470 0.161 0.000 0.177 117 S C 0.478 175.069 174.600 -0.015 0.000 0.834 117 S CA -0.587 57.606 58.200 -0.013 0.000 1.201 117 S CB 0.026 63.224 63.200 -0.004 0.000 0.765 117 S HN 0.562 nan 8.310 nan 0.000 0.761 118 N N 2.340 121.034 118.700 -0.010 0.000 2.451 118 N HA 0.293 5.130 4.740 0.161 0.000 0.264 118 N C -0.410 175.093 175.510 -0.012 0.000 1.167 118 N CA 0.076 53.120 53.050 -0.011 0.000 0.898 118 N CB 0.407 38.890 38.487 -0.007 0.000 1.176 118 N HN 0.509 nan 8.380 nan 0.000 0.507 124 N N 0.339 119.044 118.700 0.009 0.000 2.405 124 N HA 0.775 5.612 4.740 0.161 0.000 0.299 124 N C -0.839 174.688 175.510 0.028 0.000 1.075 124 N CA -0.830 52.241 53.050 0.035 0.000 0.884 124 N CB 1.804 40.321 38.487 0.050 0.000 1.194 124 N HN 0.879 nan 8.380 nan 0.000 0.491 125 A N 1.512 124.366 122.820 0.056 0.000 2.589 125 A HA 0.573 4.989 4.320 0.161 0.000 0.296 125 A C -1.921 175.721 177.584 0.096 0.000 1.062 125 A CA -0.512 51.554 52.037 0.048 0.000 0.686 125 A CB 1.403 20.406 19.000 0.006 0.000 1.282 125 A HN 0.515 nan 8.150 nan 0.000 0.404 126 L N 1.646 122.935 121.223 0.111 0.000 2.362 126 L HA 0.849 5.285 4.340 0.161 0.000 0.275 126 L C -1.034 175.884 176.870 0.080 0.000 0.998 126 L CA -0.121 54.812 54.840 0.155 0.000 0.820 126 L CB 1.792 44.022 42.059 0.285 0.000 1.270 126 L HN 0.919 nan 8.230 nan 0.000 0.415 127 H N 4.389 123.412 119.070 -0.079 0.000 2.759 127 H HA 0.689 5.341 4.556 0.160 0.000 0.354 127 H C -1.784 173.403 175.328 -0.235 0.000 1.074 127 H CA -0.846 55.058 56.048 -0.241 0.000 1.226 127 H CB 1.268 30.905 29.762 -0.209 0.000 1.648 127 H HN 0.472 nan 8.280 nan 0.000 0.529 128 F N 2.940 122.360 119.950 -0.883 0.000 2.578 128 F HA 0.735 5.356 4.527 0.158 0.000 0.311 128 F C -1.925 173.239 175.800 -1.059 0.000 1.094 128 F CA -1.169 56.203 58.000 -1.047 0.000 0.923 128 F CB 0.907 39.200 39.000 -1.179 0.000 1.230 128 F HN 0.268 nan 8.300 nan 0.000 0.450 129 V N 2.945 122.401 119.914 -0.763 0.000 2.588 129 V HA 0.508 4.725 4.120 0.161 0.000 0.304 129 V C -1.182 174.582 176.094 -0.551 0.000 1.042 129 V CA -0.831 61.169 62.300 -0.499 0.000 0.877 129 V CB 1.717 33.374 31.823 -0.277 0.000 0.996 129 V HN 0.704 nan 8.190 nan 0.000 0.425 130 F N 2.989 122.899 119.950 -0.066 0.000 2.403 130 F HA 0.517 5.140 4.527 0.160 0.000 0.355 130 F C 1.187 176.841 175.800 -0.243 0.000 1.119 130 F CA -0.487 57.358 58.000 -0.258 0.000 1.007 130 F CB 1.454 40.095 39.000 -0.600 0.000 1.194 130 F HN 0.419 nan 8.300 nan 0.000 0.443 131 N N 1.584 120.266 118.700 -0.030 0.000 2.282 131 N HA 0.005 4.841 4.740 0.161 0.000 0.185 131 N C -0.281 175.229 175.510 -0.000 0.000 1.099 131 N CA 0.421 53.481 53.050 0.017 0.000 0.878 131 N CB 0.710 39.220 38.487 0.038 0.000 0.993 131 N HN 0.623 nan 8.380 nan 0.000 0.481 132 Q N -0.013 119.739 119.800 -0.079 0.000 2.271 132 Q HA 0.304 4.741 4.340 0.161 0.000 0.268 132 Q C -1.672 174.287 176.000 -0.069 0.000 1.021 132 Q CA -0.441 55.365 55.803 0.005 0.000 0.802 132 Q CB 1.308 30.078 28.738 0.053 0.000 1.282 132 Q HN -0.104 nan 8.270 nan 0.000 0.431 133 F N 1.076 121.108 119.950 0.136 0.000 2.399 133 F HA 0.490 5.112 4.527 0.160 0.000 0.334 133 F C 0.595 176.432 175.800 0.062 0.000 1.097 133 F CA -0.316 57.732 58.000 0.080 0.000 1.076 133 F CB 1.838 40.853 39.000 0.025 0.000 1.162 133 F HN 0.407 nan 8.300 nan 0.000 0.495 134 S N 1.496 117.321 115.700 0.209 0.000 2.607 134 S HA 0.346 4.912 4.470 0.161 0.000 0.303 134 S C 0.894 175.557 174.600 0.104 0.000 1.086 134 S CA -1.081 57.197 58.200 0.131 0.000 0.995 134 S CB 2.018 65.274 63.200 0.093 0.000 1.084 134 S HN 0.756 nan 8.310 nan 0.000 0.507 135 K N 0.488 120.932 120.400 0.073 0.000 2.059 135 K HA -0.236 4.181 4.320 0.161 0.000 0.212 135 K C -0.129 176.492 176.600 0.035 0.000 1.050 135 K CA 2.284 58.600 56.287 0.048 0.000 0.927 135 K CB -0.334 32.188 32.500 0.037 0.000 0.714 135 K HN 0.790 nan 8.250 nan 0.000 0.447 136 D N 0.760 121.179 120.400 0.031 0.000 2.434 136 D HA 0.046 4.783 4.640 0.161 0.000 0.275 136 D C -1.345 174.965 176.300 0.017 0.000 1.172 136 D CA -0.438 53.571 54.000 0.016 0.000 0.916 136 D CB 0.935 41.738 40.800 0.005 0.000 1.041 136 D HN 0.034 nan 8.370 nan 0.000 0.501 137 Q N 2.734 122.550 119.800 0.026 0.000 2.423 137 Q HA 0.213 4.649 4.340 0.161 0.000 0.235 137 Q C 0.606 176.604 176.000 -0.003 0.000 1.100 137 Q CA -0.015 55.809 55.803 0.035 0.000 0.908 137 Q CB 0.769 29.536 28.738 0.048 0.000 1.312 137 Q HN 0.319 nan 8.270 nan 0.000 0.497 138 K N 1.727 122.106 120.400 -0.034 0.000 2.288 138 K HA -0.086 4.331 4.320 0.161 0.000 0.201 138 K C 0.234 176.700 176.600 -0.224 0.000 1.048 138 K CA 1.159 57.372 56.287 -0.124 0.000 0.956 138 K CB 0.411 32.818 32.500 -0.156 0.000 0.746 138 K HN 0.666 nan 8.250 nan 0.000 0.461 139 D N 0.260 120.584 120.400 -0.128 0.000 2.319 139 D HA -0.004 4.732 4.640 0.161 0.000 0.230 139 D C 0.080 176.321 176.300 -0.098 0.000 1.094 139 D CA 0.210 54.099 54.000 -0.185 0.000 0.856 139 D CB -0.128 40.638 40.800 -0.057 0.000 0.915 139 D HN 0.047 nan 8.370 nan 0.000 0.517 140 L N 0.263 121.482 121.223 -0.007 0.000 2.365 140 L HA 0.464 4.901 4.340 0.161 0.000 0.273 140 L C -0.271 176.641 176.870 0.070 0.000 1.000 140 L CA -1.095 53.760 54.840 0.026 0.000 0.819 140 L CB 2.490 44.545 42.059 -0.007 0.000 1.284 140 L HN -0.202 nan 8.230 nan 0.000 0.418 141 I N 4.180 124.781 120.570 0.052 0.000 2.297 141 I HA 0.261 4.527 4.170 0.161 0.000 0.291 141 I C -0.383 175.740 176.117 0.011 0.000 1.033 141 I CA -0.183 61.133 61.300 0.027 0.000 1.253 141 I CB 0.823 38.792 38.000 -0.051 0.000 1.396 141 I HN 0.311 nan 8.210 nan 0.000 0.476 142 L N 7.463 128.687 121.223 0.001 0.000 2.275 142 L HA 0.440 4.876 4.340 0.161 0.000 0.288 142 L C -0.182 176.672 176.870 -0.026 0.000 1.046 142 L CA -0.452 54.376 54.840 -0.020 0.000 0.805 142 L CB 0.769 42.810 42.059 -0.029 0.000 1.193 142 L HN 0.585 nan 8.230 nan 0.000 0.426 143 Q N 1.549 121.329 119.800 -0.034 0.000 2.348 143 Q HA 0.611 5.047 4.340 0.161 0.000 0.271 143 Q C 0.647 176.615 176.000 -0.055 0.000 1.067 143 Q CA -0.234 55.544 55.803 -0.042 0.000 0.839 143 Q CB 2.413 31.126 28.738 -0.041 0.000 1.354 143 Q HN 0.790 nan 8.270 nan 0.000 0.447 144 G N 1.953 110.720 108.800 -0.055 0.000 2.629 144 G HA2 -0.343 3.713 3.960 0.161 0.000 0.313 144 G HA3 -0.343 3.713 3.960 0.161 0.000 0.313 144 G C 0.036 174.905 174.900 -0.051 0.000 1.217 144 G CA 0.625 45.691 45.100 -0.057 0.000 0.994 144 G HN 0.740 nan 8.290 nan 0.000 0.549 145 D N 2.072 122.439 120.400 -0.055 0.000 2.340 145 D HA 0.495 5.231 4.640 0.161 0.000 0.217 145 D C 1.277 177.544 176.300 -0.054 0.000 1.081 145 D CA 0.802 54.773 54.000 -0.048 0.000 0.842 145 D CB 0.032 40.804 40.800 -0.046 0.000 0.934 145 D HN 0.806 nan 8.370 nan 0.000 0.511 146 A N 0.955 123.736 122.820 -0.065 0.000 2.477 146 A HA 0.476 4.892 4.320 0.161 0.000 0.246 146 A C 0.718 178.260 177.584 -0.070 0.000 1.078 146 A CA 0.048 52.036 52.037 -0.081 0.000 0.770 146 A CB 0.110 19.053 19.000 -0.096 0.000 1.011 146 A HN 0.146 nan 8.150 nan 0.000 0.494 147 T N -0.657 113.850 114.554 -0.078 0.000 2.900 147 T HA 0.759 5.205 4.350 0.161 0.000 0.303 147 T C -0.277 174.377 174.700 -0.077 0.000 1.142 147 T CA -0.093 61.971 62.100 -0.059 0.000 1.007 147 T CB 1.460 70.307 68.868 -0.036 0.000 1.156 147 T HN 1.113 nan 8.240 nan 0.000 0.490 148 T N -1.333 113.195 114.554 -0.043 0.000 2.950 148 T HA 0.791 5.237 4.350 0.161 0.000 0.288 148 T C 0.743 175.460 174.700 0.028 0.000 1.035 148 T CA -0.242 61.848 62.100 -0.016 0.000 1.028 148 T CB 0.872 69.764 68.868 0.041 0.000 1.109 148 T HN 2.147 nan 8.240 nan 0.000 0.514 149 G N 0.270 109.111 108.800 0.068 0.000 3.051 149 G HA2 -0.163 3.894 3.960 0.161 0.000 0.686 149 G HA3 -0.163 3.894 3.960 0.161 0.000 0.686 149 G C 0.327 175.261 174.900 0.056 0.000 1.461 149 G CA -0.027 45.126 45.100 0.088 0.000 1.129 149 G HN 1.017 nan 8.290 nan 0.000 0.601 150 T N 0.560 115.147 114.554 0.055 0.000 3.001 150 T HA 0.091 4.538 4.350 0.161 0.000 0.251 150 T C 1.923 176.665 174.700 0.070 0.000 1.040 150 T CA 1.202 63.337 62.100 0.059 0.000 0.985 150 T CB -0.115 68.778 68.868 0.043 0.000 1.011 150 T HN 0.861 nan 8.240 nan 0.000 0.509 151 D N 0.881 121.324 120.400 0.071 0.000 2.378 151 D HA 0.134 4.871 4.640 0.161 0.000 0.227 151 D C 1.543 177.910 176.300 0.112 0.000 1.012 151 D CA 0.811 54.858 54.000 0.079 0.000 0.905 151 D CB -0.808 40.033 40.800 0.068 0.000 0.895 151 D HN 0.388 nan 8.370 nan 0.000 0.532 152 G N -0.495 108.388 108.800 0.139 0.000 2.162 152 G HA2 -0.286 3.771 3.960 0.161 0.000 0.260 152 G HA3 -0.286 3.771 3.960 0.161 0.000 0.260 152 G C 0.006 175.101 174.900 0.324 0.000 0.976 152 G CA 0.115 45.336 45.100 0.201 0.000 0.655 152 G HN 0.463 nan 8.290 nan 0.000 0.533 153 N N -0.505 118.337 118.700 0.236 0.000 2.443 153 N HA 0.652 5.488 4.740 0.161 0.000 0.293 153 N C -0.562 174.909 175.510 -0.064 0.000 1.159 153 N CA -0.721 52.440 53.050 0.185 0.000 0.904 153 N CB 1.697 40.244 38.487 0.100 0.000 1.214 153 N HN 0.251 nan 8.380 nan 0.000 0.513 154 L N 1.291 122.223 121.223 -0.485 0.000 2.265 154 L HA 0.311 4.748 4.340 0.161 0.000 0.289 154 L C -0.356 176.339 176.870 -0.291 0.000 1.033 154 L CA -0.185 54.276 54.840 -0.633 0.000 0.814 154 L CB 0.311 41.576 42.059 -1.323 0.000 1.203 154 L HN 0.315 nan 8.230 nan 0.000 0.423 155 E N 6.349 126.447 120.200 -0.170 0.000 2.014 155 E HA 0.127 4.573 4.350 0.161 0.000 0.275 155 E C 0.968 177.504 176.600 -0.107 0.000 0.997 155 E CA -0.133 56.210 56.400 -0.096 0.000 0.804 155 E CB 1.227 30.899 29.700 -0.046 0.000 1.090 155 E HN 0.769 nan 8.360 nan 0.000 0.401 156 L N 1.553 122.707 121.223 -0.116 0.000 2.083 156 L HA -0.144 4.292 4.340 0.161 0.000 0.209 156 L C 1.415 178.236 176.870 -0.082 0.000 1.083 156 L CA 1.333 56.102 54.840 -0.118 0.000 0.752 156 L CB -0.340 41.641 42.059 -0.131 0.000 0.899 156 L HN 0.411 nan 8.230 nan 0.000 0.433 157 T N -3.555 110.966 114.554 -0.054 0.000 2.930 157 T HA 0.420 4.866 4.350 0.161 0.000 0.290 157 T C 0.016 174.703 174.700 -0.022 0.000 1.052 157 T CA -1.095 60.983 62.100 -0.038 0.000 1.017 157 T CB 1.778 70.630 68.868 -0.027 0.000 1.137 157 T HN -0.144 nan 8.240 nan 0.000 0.511 158 R N 0.948 121.437 120.500 -0.018 0.000 2.502 158 R HA 0.371 4.807 4.340 0.161 0.000 0.292 158 R C -0.733 175.571 176.300 0.005 0.000 0.998 158 R CA -0.083 56.011 56.100 -0.009 0.000 1.056 158 R CB 0.067 30.360 30.300 -0.011 0.000 0.939 158 R HN 0.556 nan 8.270 nan 0.000 0.411 159 V N 2.644 122.563 119.914 0.007 0.000 2.540 159 V HA 0.212 4.428 4.120 0.161 0.000 0.302 159 V C 0.319 176.420 176.094 0.012 0.000 1.035 159 V CA -0.711 61.599 62.300 0.017 0.000 0.873 159 V CB 2.183 34.020 31.823 0.023 0.000 0.992 159 V HN 0.751 nan 8.190 nan 0.000 0.428 160 S N 2.099 117.807 115.700 0.013 0.000 2.593 160 S HA 0.106 4.673 4.470 0.161 0.000 0.269 160 S C 1.543 176.149 174.600 0.010 0.000 1.334 160 S CA 0.146 58.351 58.200 0.009 0.000 1.015 160 S CB 1.310 64.514 63.200 0.007 0.000 0.912 160 S HN 0.901 nan 8.310 nan 0.000 0.541 161 S N 1.947 117.651 115.700 0.007 0.000 2.389 161 S HA -0.212 4.355 4.470 0.161 0.000 0.231 161 S C 1.636 176.242 174.600 0.010 0.000 1.052 161 S CA 2.028 60.233 58.200 0.008 0.000 1.053 161 S CB -0.599 62.604 63.200 0.005 0.000 0.886 161 S HN 0.824 nan 8.310 nan 0.000 0.456 162 N N 0.044 118.749 118.700 0.008 0.000 2.383 162 N HA 0.206 5.042 4.740 0.161 0.000 0.192 162 N C 1.090 176.607 175.510 0.012 0.000 1.141 162 N CA 1.112 54.167 53.050 0.009 0.000 0.851 162 N CB -0.434 38.056 38.487 0.005 0.000 0.976 162 N HN 0.494 nan 8.380 nan 0.000 0.465 163 G N -0.357 108.452 108.800 0.016 0.000 2.217 163 G HA2 -0.303 3.754 3.960 0.161 0.000 0.246 163 G HA3 -0.303 3.754 3.960 0.161 0.000 0.246 163 G C 0.028 174.943 174.900 0.025 0.000 0.990 163 G CA 0.296 45.409 45.100 0.022 0.000 0.627 163 G HN 0.863 nan 8.290 nan 0.000 0.522 164 S N 2.273 117.984 115.700 0.018 0.000 2.488 164 S HA 0.569 5.136 4.470 0.161 0.000 0.278 164 S C -1.685 172.934 174.600 0.033 0.000 1.259 164 S CA -0.731 57.481 58.200 0.019 0.000 1.061 164 S CB 1.761 64.963 63.200 0.004 0.000 0.910 164 S HN 0.448 nan 8.310 nan 0.000 0.491 165 P HA 0.088 nan 4.420 nan 0.000 0.269 165 P C -0.736 176.603 177.300 0.065 0.000 1.209 165 P CA -0.150 62.992 63.100 0.070 0.000 0.776 165 P CB 0.468 32.238 31.700 0.117 0.000 0.876 166 Q N 0.739 120.564 119.800 0.041 0.000 2.235 166 Q HA 0.515 4.951 4.340 0.161 0.000 0.256 166 Q C 0.883 176.896 176.000 0.021 0.000 0.951 166 Q CA -0.794 55.024 55.803 0.026 0.000 0.890 166 Q CB 1.454 30.195 28.738 0.005 0.000 1.279 166 Q HN 0.513 nan 8.270 nan 0.000 0.444 167 G N -0.081 108.724 108.800 0.008 0.000 2.616 167 G HA2 0.201 4.258 3.960 0.161 0.000 0.268 167 G HA3 0.201 4.258 3.960 0.161 0.000 0.268 167 G C -0.172 174.701 174.900 -0.044 0.000 1.213 167 G CA -0.361 44.722 45.100 -0.027 0.000 0.926 167 G HN 0.685 nan 8.290 nan 0.000 0.523 168 S N -1.790 113.871 115.700 -0.065 0.000 3.614 168 S HA -0.175 4.391 4.470 0.161 0.000 0.360 168 S C 0.391 174.961 174.600 -0.050 0.000 1.023 168 S CA 0.985 59.148 58.200 -0.062 0.000 1.114 168 S CB -1.540 61.625 63.200 -0.060 0.000 0.907 168 S HN 1.049 nan 8.310 nan 0.000 0.470 169 S N -0.220 115.452 115.700 -0.047 0.000 2.503 169 S HA 0.815 5.382 4.470 0.161 0.000 0.301 169 S C -0.573 173.994 174.600 -0.054 0.000 1.087 169 S CA -0.238 57.935 58.200 -0.044 0.000 1.042 169 S CB 2.018 65.198 63.200 -0.032 0.000 1.043 169 S HN 0.861 nan 8.310 nan 0.000 0.489 170 V N 3.412 123.289 119.914 -0.061 0.000 2.851 170 V HA 0.921 5.138 4.120 0.161 0.000 0.307 170 V C -0.238 175.807 176.094 -0.082 0.000 1.129 170 V CA 0.333 62.586 62.300 -0.078 0.000 0.932 170 V CB 1.531 33.302 31.823 -0.088 0.000 1.024 170 V HN 1.116 nan 8.190 nan 0.000 0.426 171 G N 5.513 114.257 108.800 -0.094 0.000 2.704 171 G HA2 0.809 4.865 3.960 0.161 0.000 0.293 171 G HA3 0.809 4.865 3.960 0.161 0.000 0.293 171 G C -1.729 173.106 174.900 -0.108 0.000 1.421 171 G CA -0.942 44.102 45.100 -0.093 0.000 0.870 171 G HN 0.819 nan 8.290 nan 0.000 0.492 172 R N -0.545 119.902 120.500 -0.088 0.000 2.698 172 R HA 0.742 5.179 4.340 0.161 0.000 0.275 172 R C -1.039 175.238 176.300 -0.038 0.000 1.001 172 R CA -0.956 55.112 56.100 -0.053 0.000 0.896 172 R CB 2.590 32.887 30.300 -0.005 0.000 1.218 172 R HN 0.773 nan 8.270 nan 0.000 0.462 173 A N 2.849 125.637 122.820 -0.054 0.000 2.304 173 A HA 0.666 5.083 4.320 0.161 0.000 0.314 173 A C -1.076 176.530 177.584 0.036 0.000 1.187 173 A CA -0.620 51.401 52.037 -0.027 0.000 0.810 173 A CB 0.631 19.587 19.000 -0.074 0.000 1.183 173 A HN 0.446 nan 8.150 nan 0.000 0.487 174 L N 2.109 123.387 121.223 0.093 0.000 2.346 174 L HA 0.512 4.948 4.340 0.161 0.000 0.274 174 L C -0.156 176.822 176.870 0.180 0.000 1.007 174 L CA -0.392 54.516 54.840 0.114 0.000 0.818 174 L CB 1.389 43.447 42.059 -0.001 0.000 1.284 174 L HN 0.697 nan 8.230 nan 0.000 0.424 175 F N 1.247 121.238 119.950 0.068 0.000 2.572 175 F HA -0.005 4.616 4.527 0.157 0.000 0.370 175 F C 1.141 176.893 175.800 -0.080 0.000 1.103 175 F CA 0.179 58.078 58.000 -0.168 0.000 1.286 175 F CB 0.426 39.053 39.000 -0.622 0.000 1.105 175 F HN 0.496 nan 8.300 nan 0.000 0.583 176 Y N 4.454 124.142 120.300 -1.019 0.000 2.128 176 Y HA -0.031 4.616 4.550 0.162 0.000 0.284 176 Y C 1.280 176.907 175.900 -0.454 0.000 1.154 176 Y CA 1.485 59.194 58.100 -0.653 0.000 1.149 176 Y CB -0.488 37.593 38.460 -0.632 0.000 0.976 176 Y HN 0.593 nan 8.280 nan 0.000 0.505 177 A N 0.861 123.435 122.820 -0.411 0.000 2.354 177 A HA 0.366 4.782 4.320 0.161 0.000 0.269 177 A C -2.458 175.191 177.584 0.109 0.000 1.109 177 A CA -1.482 50.547 52.037 -0.013 0.000 0.800 177 A CB -0.334 18.809 19.000 0.238 0.000 1.045 177 A HN 0.167 nan 8.150 nan 0.000 0.489 178 P HA 0.206 nan 4.420 nan 0.000 0.266 178 P C -0.740 176.825 177.300 0.441 0.000 1.195 178 P CA 0.082 63.289 63.100 0.179 0.000 0.768 178 P CB 0.595 32.299 31.700 0.007 0.000 0.838 179 V N 3.239 123.396 119.914 0.405 0.000 2.483 179 V HA 0.169 4.386 4.120 0.161 0.000 0.295 179 V C 0.310 176.504 176.094 0.166 0.000 1.035 179 V CA -0.414 62.098 62.300 0.353 0.000 0.896 179 V CB 0.999 32.954 31.823 0.220 0.000 0.986 179 V HN 0.569 nan 8.190 nan 0.000 0.447 180 H N 3.516 122.371 119.070 -0.358 0.000 3.008 180 H HA 0.263 4.898 4.556 0.130 0.000 0.268 180 H C 0.789 175.850 175.328 -0.446 0.000 1.323 180 H CA -0.451 54.968 56.048 -1.049 0.000 1.401 180 H CB 0.830 29.813 29.762 -1.298 0.000 1.556 180 H HN 0.675 nan 8.280 nan 0.000 0.502 181 I N 5.267 125.728 120.570 -0.182 0.000 2.480 181 I HA -0.019 4.247 4.170 0.161 0.000 0.251 181 I C 0.178 176.364 176.117 0.115 0.000 1.124 181 I CA 0.385 61.702 61.300 0.028 0.000 1.444 181 I CB 0.206 38.251 38.000 0.075 0.000 1.098 181 I HN 0.523 nan 8.210 nan 0.000 0.428 182 W N -0.111 121.165 121.300 -0.040 0.000 2.962 182 W HA 0.687 5.421 4.660 0.123 0.000 0.341 182 W C -0.930 175.447 176.519 -0.236 0.000 1.155 182 W CA -0.735 56.567 57.345 -0.071 0.000 1.165 182 W CB 0.934 30.419 29.460 0.042 0.000 1.435 182 W HN -0.260 nan 8.180 nan 0.000 0.546 183 E N 0.800 121.125 120.200 0.208 0.000 2.311 183 E HA 0.203 4.650 4.350 0.161 0.000 0.281 183 E C 0.076 176.820 176.600 0.239 0.000 0.905 183 E CA -0.336 56.123 56.400 0.098 0.000 0.778 183 E CB 2.756 32.270 29.700 -0.310 0.000 1.240 183 E HN 0.470 nan 8.360 nan 0.000 0.410 184 S N 1.340 117.231 115.700 0.317 0.000 2.383 184 S HA -0.175 4.392 4.470 0.161 0.000 0.229 184 S C 1.600 176.256 174.600 0.093 0.000 1.030 184 S CA 1.786 60.095 58.200 0.182 0.000 1.002 184 S CB -0.029 63.280 63.200 0.181 0.000 0.829 184 S HN 0.619 nan 8.310 nan 0.000 0.467 185 S N 1.182 116.931 115.700 0.082 0.000 2.562 185 S HA 0.384 4.951 4.470 0.161 0.000 0.221 185 S C 0.636 175.251 174.600 0.025 0.000 0.975 185 S CA 0.107 58.335 58.200 0.048 0.000 0.918 185 S CB -0.248 62.982 63.200 0.050 0.000 0.772 185 S HN 0.437 nan 8.310 nan 0.000 0.531 186 A N 1.455 124.288 122.820 0.021 0.000 2.388 186 A HA 0.574 4.991 4.320 0.161 0.000 0.257 186 A C 1.287 178.871 177.584 0.000 0.000 1.095 186 A CA -0.078 51.959 52.037 0.000 0.000 0.791 186 A CB 0.678 19.668 19.000 -0.016 0.000 1.029 186 A HN 0.976 nan 8.150 nan 0.000 0.489 187 V N 1.913 121.820 119.914 -0.011 0.000 2.878 187 V HA 0.200 4.417 4.120 0.161 0.000 0.250 187 V C 0.342 176.418 176.094 -0.030 0.000 1.075 187 V CA 1.182 63.471 62.300 -0.020 0.000 1.096 187 V CB -0.414 31.396 31.823 -0.022 0.000 0.724 187 V HN 0.513 nan 8.190 nan 0.000 0.467 188 V N 1.172 121.067 119.914 -0.032 0.000 2.638 188 V HA 0.871 5.088 4.120 0.161 0.000 0.306 188 V C -0.106 175.975 176.094 -0.022 0.000 1.052 188 V CA -0.159 62.115 62.300 -0.045 0.000 0.885 188 V CB 1.180 32.966 31.823 -0.063 0.000 0.999 188 V HN 0.559 nan 8.190 nan 0.000 0.424 189 A N 3.593 126.414 122.820 0.003 0.000 2.318 189 A HA 0.938 5.354 4.320 0.161 0.000 0.317 189 A C -0.053 177.559 177.584 0.047 0.000 1.159 189 A CA -0.334 51.741 52.037 0.063 0.000 0.799 189 A CB 1.368 20.468 19.000 0.167 0.000 1.194 189 A HN 1.134 nan 8.150 nan 0.000 0.479 190 S N 0.947 116.675 115.700 0.047 0.000 2.599 190 S HA 0.918 5.485 4.470 0.161 0.000 0.287 190 S C -0.712 173.958 174.600 0.117 0.000 1.105 190 S CA -0.678 57.515 58.200 -0.012 0.000 0.899 190 S CB 1.424 64.553 63.200 -0.118 0.000 1.100 190 S HN 1.587 nan 8.310 nan 0.000 0.482 191 F N -0.841 119.146 119.950 0.063 0.000 2.601 191 F HA 0.893 5.515 4.527 0.158 0.000 0.309 191 F C -1.628 174.115 175.800 -0.094 0.000 1.089 191 F CA -1.018 56.933 58.000 -0.082 0.000 0.940 191 F CB 1.026 40.078 39.000 0.088 0.000 1.273 191 F HN 0.681 nan 8.300 nan 0.000 0.450 192 D N 1.039 121.399 120.400 -0.067 0.000 2.581 192 D HA 0.790 5.527 4.640 0.161 0.000 0.232 192 D C -1.456 174.778 176.300 -0.109 0.000 1.143 192 D CA -0.930 53.055 54.000 -0.025 0.000 0.881 192 D CB 2.052 42.799 40.800 -0.089 0.000 1.500 192 D HN 0.919 nan 8.370 nan 0.000 0.458 193 A N 0.271 123.068 122.820 -0.037 0.000 2.475 193 A HA 0.830 5.246 4.320 0.161 0.000 0.301 193 A C -0.993 176.610 177.584 0.031 0.000 1.059 193 A CA -0.650 51.349 52.037 -0.064 0.000 0.710 193 A CB 1.986 20.652 19.000 -0.556 0.000 1.288 193 A HN 0.466 nan 8.150 nan 0.000 0.408 194 T N 1.580 116.227 114.554 0.156 0.000 2.952 194 T HA 0.692 5.139 4.350 0.161 0.000 0.305 194 T C -1.134 173.785 174.700 0.365 0.000 1.064 194 T CA -0.171 61.968 62.100 0.066 0.000 1.008 194 T CB 0.843 69.718 68.868 0.010 0.000 1.078 194 T HN 1.086 nan 8.240 nan 0.000 0.459 195 F N -0.251 119.776 119.950 0.128 0.000 2.613 195 F HA 0.838 5.461 4.527 0.160 0.000 0.310 195 F C -0.206 175.703 175.800 0.181 0.000 1.085 195 F CA -1.097 57.053 58.000 0.250 0.000 0.945 195 F CB 1.134 40.289 39.000 0.257 0.000 1.298 195 F HN 0.538 nan 8.300 nan 0.000 0.455 196 T N 0.523 115.275 114.554 0.330 0.000 2.918 196 T HA 0.851 5.297 4.350 0.161 0.000 0.286 196 T C -0.991 173.910 174.700 0.334 0.000 1.026 196 T CA -0.578 61.593 62.100 0.118 0.000 1.031 196 T CB 1.741 70.625 68.868 0.026 0.000 1.046 196 T HN 1.013 nan 8.240 nan 0.000 0.479 197 F N -0.064 119.999 119.950 0.189 0.000 2.662 197 F HA 0.772 5.396 4.527 0.161 0.000 0.312 197 F C -1.872 174.055 175.800 0.212 0.000 1.113 197 F CA -1.768 56.379 58.000 0.246 0.000 0.951 197 F CB 1.783 40.988 39.000 0.342 0.000 1.344 197 F HN 0.712 nan 8.300 nan 0.000 0.462 198 L N 3.408 124.830 121.223 0.332 0.000 2.471 198 L HA 0.581 5.017 4.340 0.161 0.000 0.263 198 L C -1.773 175.298 176.870 0.335 0.000 0.985 198 L CA -0.493 54.497 54.840 0.250 0.000 0.868 198 L CB 1.149 43.301 42.059 0.155 0.000 1.203 198 L HN 0.736 nan 8.230 nan 0.000 0.429 199 I N 5.137 125.969 120.570 0.436 0.000 2.307 199 I HA 0.340 4.607 4.170 0.161 0.000 0.289 199 I C -0.143 176.111 176.117 0.228 0.000 1.021 199 I CA -0.087 61.417 61.300 0.341 0.000 1.224 199 I CB 1.240 39.485 38.000 0.408 0.000 1.376 199 I HN 0.443 nan 8.210 nan 0.000 0.470 200 K N 4.817 125.321 120.400 0.172 0.000 2.324 200 K HA 0.663 5.079 4.320 0.161 0.000 0.253 200 K C -1.132 175.553 176.600 0.141 0.000 0.932 200 K CA -0.409 55.956 56.287 0.129 0.000 0.799 200 K CB 2.042 34.602 32.500 0.100 0.000 1.154 200 K HN 0.557 nan 8.250 nan 0.000 0.425 201 S N 1.422 117.206 115.700 0.140 0.000 2.564 201 S HA 0.336 4.903 4.470 0.161 0.000 0.274 201 S C -0.125 174.541 174.600 0.110 0.000 1.124 201 S CA -0.514 57.818 58.200 0.219 0.000 0.869 201 S CB 1.990 65.392 63.200 0.337 0.000 1.105 201 S HN 0.558 nan 8.310 nan 0.000 0.472 202 S N 1.526 117.233 115.700 0.012 0.000 2.497 202 S HA 0.169 4.736 4.470 0.161 0.000 0.218 202 S C 0.475 175.023 174.600 -0.086 0.000 1.023 202 S CA 0.330 58.491 58.200 -0.065 0.000 0.913 202 S CB -0.132 63.009 63.200 -0.098 0.000 0.800 202 S HN 0.886 nan 8.310 nan 0.000 0.505 203 D N 0.007 120.328 120.400 -0.132 0.000 2.855 203 D HA 0.124 4.860 4.640 0.161 0.000 0.231 203 D C 0.009 176.348 176.300 0.064 0.000 1.225 203 D CA -0.313 53.655 54.000 -0.054 0.000 1.074 203 D CB 0.353 41.084 40.800 -0.115 0.000 1.235 203 D HN -0.016 nan 8.370 nan 0.000 0.635 204 S N -0.833 114.899 115.700 0.054 0.000 4.175 204 S HA 0.113 4.680 4.470 0.161 0.000 0.193 204 S C -0.051 174.482 174.600 -0.111 0.000 1.373 204 S CA 0.128 58.324 58.200 -0.007 0.000 0.908 204 S CB -1.102 62.088 63.200 -0.016 0.000 1.547 204 S HN 0.569 nan 8.310 nan 0.000 0.440 205 H N 1.235 120.209 119.070 -0.160 0.000 3.051 205 H HA 0.344 4.997 4.556 0.161 0.000 0.218 205 H C -2.524 172.814 175.328 0.016 0.000 0.898 205 H CA 0.110 56.084 56.048 -0.124 0.000 0.989 205 H CB 0.484 30.249 29.762 0.006 0.000 1.343 205 H HN 0.444 nan 8.280 nan 0.000 0.499 206 P HA 0.370 nan 4.420 nan 0.000 0.271 206 P C -0.958 176.320 177.300 -0.037 0.000 1.216 206 P CA 0.459 63.512 63.100 -0.078 0.000 0.771 206 P CB 1.934 33.658 31.700 0.040 0.000 0.864 207 A N 2.535 125.293 122.820 -0.104 0.000 2.612 207 A HA 0.403 4.820 4.320 0.161 0.000 0.293 207 A C 0.124 177.695 177.584 -0.023 0.000 1.075 207 A CA -0.496 51.533 52.037 -0.014 0.000 0.680 207 A CB 0.902 19.805 19.000 -0.162 0.000 1.279 207 A HN 0.452 nan 8.150 nan 0.000 0.411 208 D N -0.217 120.188 120.400 0.008 0.000 2.388 208 D HA 0.394 5.131 4.640 0.161 0.000 0.208 208 D C 0.811 177.162 176.300 0.085 0.000 1.035 208 D CA 1.652 55.688 54.000 0.060 0.000 0.875 208 D CB 1.193 42.009 40.800 0.028 0.000 0.984 208 D HN 1.206 nan 8.370 nan 0.000 0.508 209 G N 0.417 109.253 108.800 0.060 0.000 2.369 209 G HA2 0.184 4.240 3.960 0.161 0.000 0.293 209 G HA3 0.184 4.240 3.960 0.161 0.000 0.293 209 G C -1.777 173.128 174.900 0.008 0.000 1.301 209 G CA -0.901 44.238 45.100 0.065 0.000 0.913 209 G HN 0.022 nan 8.290 nan 0.000 0.540 210 I N 0.462 121.013 120.570 -0.030 0.000 2.608 210 I HA 0.699 4.965 4.170 0.161 0.000 0.295 210 I C 0.329 176.402 176.117 -0.074 0.000 1.049 210 I CA -0.997 60.250 61.300 -0.088 0.000 1.063 210 I CB 2.178 40.108 38.000 -0.117 0.000 1.248 210 I HN 0.977 nan 8.210 nan 0.000 0.424 211 A N 4.974 127.737 122.820 -0.095 0.000 2.365 211 A HA 0.693 5.109 4.320 0.161 0.000 0.318 211 A C -1.225 176.338 177.584 -0.035 0.000 1.091 211 A CA -0.419 51.612 52.037 -0.010 0.000 0.763 211 A CB 1.191 20.189 19.000 -0.004 0.000 1.248 211 A HN 0.573 nan 8.150 nan 0.000 0.442 212 F N 3.579 123.516 119.950 -0.022 0.000 2.410 212 F HA 0.670 5.292 4.527 0.159 0.000 0.348 212 F C -0.709 175.178 175.800 0.145 0.000 1.106 212 F CA -1.166 56.819 58.000 -0.025 0.000 1.163 212 F CB 0.446 39.562 39.000 0.194 0.000 1.129 212 F HN 0.546 nan 8.300 nan 0.000 0.516 213 F N 5.463 124.817 119.950 -0.993 0.000 2.629 213 F HA 0.827 5.451 4.527 0.160 0.000 0.316 213 F C -1.865 173.435 175.800 -0.833 0.000 1.081 213 F CA -1.841 55.728 58.000 -0.718 0.000 0.954 213 F CB 1.169 39.923 39.000 -0.410 0.000 1.337 213 F HN 0.265 nan 8.300 nan 0.000 0.474 214 I N 1.931 122.255 120.570 -0.411 0.000 2.533 214 I HA 0.561 4.828 4.170 0.161 0.000 0.290 214 I C -0.616 175.452 176.117 -0.081 0.000 1.056 214 I CA -0.561 60.504 61.300 -0.392 0.000 1.057 214 I CB 1.881 39.683 38.000 -0.331 0.000 1.240 214 I HN 0.788 nan 8.210 nan 0.000 0.423 215 S N 4.101 119.760 115.700 -0.068 0.000 2.685 215 S HA 0.427 4.994 4.470 0.161 0.000 0.282 215 S C -1.083 173.528 174.600 0.018 0.000 1.159 215 S CA -0.880 57.349 58.200 0.049 0.000 0.833 215 S CB 1.535 64.845 63.200 0.183 0.000 1.151 215 S HN 0.770 nan 8.310 nan 0.000 0.485 216 N N 1.545 120.265 118.700 0.032 0.000 2.283 216 N HA -0.032 4.805 4.740 0.161 0.000 0.236 216 N C 1.353 176.866 175.510 0.005 0.000 1.252 216 N CA 0.092 53.156 53.050 0.025 0.000 0.856 216 N CB 0.197 38.698 38.487 0.024 0.000 1.099 216 N HN 0.644 nan 8.380 nan 0.000 0.444 217 I N 0.054 120.622 120.570 -0.004 0.000 2.194 217 I HA -0.308 3.958 4.170 0.161 0.000 0.246 217 I C 1.264 177.344 176.117 -0.062 0.000 1.093 217 I CA 1.704 62.981 61.300 -0.038 0.000 1.355 217 I CB -0.355 37.612 38.000 -0.054 0.000 1.046 217 I HN 0.628 nan 8.210 nan 0.000 0.413 218 D N -0.064 120.305 120.400 -0.051 0.000 2.370 218 D HA -0.002 4.735 4.640 0.161 0.000 0.230 218 D C 0.738 177.014 176.300 -0.040 0.000 1.143 218 D CA -0.037 53.928 54.000 -0.058 0.000 0.834 218 D CB -0.305 40.461 40.800 -0.055 0.000 0.944 218 D HN 0.027 nan 8.370 nan 0.000 0.504 219 S N -0.187 115.502 115.700 -0.018 0.000 2.558 219 S HA 0.205 4.771 4.470 0.161 0.000 0.288 219 S C -0.064 174.522 174.600 -0.024 0.000 1.318 219 S CA -0.183 58.013 58.200 -0.007 0.000 1.056 219 S CB 0.471 63.709 63.200 0.062 0.000 0.853 219 S HN 0.251 nan 8.310 nan 0.000 0.505 220 S N 3.253 118.916 115.700 -0.061 0.000 2.569 220 S HA 0.514 5.081 4.470 0.161 0.000 0.280 220 S C -0.419 174.108 174.600 -0.123 0.000 1.111 220 S CA -0.878 57.277 58.200 -0.075 0.000 0.887 220 S CB 0.680 63.842 63.200 -0.065 0.000 1.095 220 S HN 0.729 nan 8.310 nan 0.000 0.476 221 I N 4.165 124.658 120.570 -0.128 0.000 2.752 221 I HA 0.087 4.354 4.170 0.161 0.000 0.286 221 I C -2.027 174.013 176.117 -0.129 0.000 1.180 221 I CA -1.014 60.191 61.300 -0.158 0.000 1.404 221 I CB 0.070 37.992 38.000 -0.130 0.000 1.389 221 I HN 0.424 nan 8.210 nan 0.000 0.549 222 P HA -0.002 nan 4.420 nan 0.000 0.268 222 P C -0.129 177.127 177.300 -0.074 0.000 1.204 222 P CA -0.113 62.928 63.100 -0.097 0.000 0.768 222 P CB 0.642 32.284 31.700 -0.096 0.000 0.842 223 S N 2.853 118.520 115.700 -0.055 0.000 2.593 223 S HA 0.229 4.795 4.470 0.161 0.000 0.300 223 S C 1.559 176.136 174.600 -0.038 0.000 1.267 223 S CA 1.116 59.289 58.200 -0.045 0.000 1.065 223 S CB -1.152 62.027 63.200 -0.035 0.000 0.807 223 S HN 0.915 nan 8.310 nan 0.000 0.499 224 G N 3.080 111.856 108.800 -0.040 0.000 2.155 224 G HA2 -0.301 3.756 3.960 0.161 0.000 0.257 224 G HA3 -0.301 3.756 3.960 0.161 0.000 0.257 224 G C 0.615 175.493 174.900 -0.037 0.000 0.983 224 G CA 0.772 45.851 45.100 -0.035 0.000 0.676 224 G HN 1.612 nan 8.290 nan 0.000 0.528 225 S N 0.146 115.816 115.700 -0.050 0.000 2.754 225 S HA 0.347 4.914 4.470 0.161 0.000 0.223 225 S C 1.312 175.875 174.600 -0.060 0.000 0.951 225 S CA 0.940 59.108 58.200 -0.053 0.000 0.954 225 S CB -0.356 62.792 63.200 -0.087 0.000 0.780 225 S HN 1.588 nan 8.310 nan 0.000 0.509 226 T N -1.198 113.322 114.554 -0.057 0.000 2.663 226 T HA 0.500 4.947 4.350 0.161 0.000 0.325 226 T C 1.366 176.038 174.700 -0.046 0.000 1.059 226 T CA 0.081 62.147 62.100 -0.057 0.000 1.039 226 T CB -0.422 68.411 68.868 -0.058 0.000 0.996 226 T HN 1.322 nan 8.240 nan 0.000 0.539 227 G N 1.724 110.492 108.800 -0.053 0.000 2.574 227 G HA2 -0.376 3.681 3.960 0.161 0.000 0.286 227 G HA3 -0.376 3.681 3.960 0.161 0.000 0.286 227 G C 0.785 175.680 174.900 -0.008 0.000 1.212 227 G CA 0.788 45.858 45.100 -0.050 0.000 0.979 227 G HN 1.260 nan 8.290 nan 0.000 0.557 228 R N 0.729 121.242 120.500 0.021 0.000 2.328 228 R HA 0.203 4.640 4.340 0.161 0.000 0.207 228 R C 2.173 178.516 176.300 0.071 0.000 1.056 228 R CA 1.529 57.672 56.100 0.071 0.000 1.016 228 R CB -0.291 30.067 30.300 0.096 0.000 0.872 228 R HN 0.498 nan 8.270 nan 0.000 0.471 229 L N 0.835 122.089 121.223 0.052 0.000 2.567 229 L HA 0.187 4.624 4.340 0.161 0.000 0.225 229 L C 0.732 177.633 176.870 0.052 0.000 1.119 229 L CA 0.062 54.953 54.840 0.086 0.000 0.871 229 L CB -0.209 41.888 42.059 0.063 0.000 1.036 229 L HN 0.182 nan 8.230 nan 0.000 0.459 230 L N 0.367 121.589 121.223 -0.001 0.000 4.232 230 L HA -0.285 4.151 4.340 0.161 0.000 0.415 230 L C 1.138 177.918 176.870 -0.150 0.000 1.168 230 L CA 0.341 55.150 54.840 -0.052 0.000 0.966 230 L CB -2.430 39.618 42.059 -0.018 0.000 2.052 230 L HN 0.530 nan 8.230 nan 0.000 0.887 231 G N -1.688 107.017 108.800 -0.158 0.000 2.155 231 G HA2 -0.331 3.726 3.960 0.161 0.000 0.257 231 G HA3 -0.331 3.726 3.960 0.161 0.000 0.257 231 G C 0.460 175.121 174.900 -0.399 0.000 0.983 231 G CA 0.470 45.426 45.100 -0.240 0.000 0.676 231 G HN 0.256 nan 8.290 nan 0.000 0.528 232 L N -1.830 119.146 121.223 -0.411 0.000 2.467 232 L HA 0.601 5.038 4.340 0.161 0.000 0.213 232 L C 0.692 177.047 176.870 -0.857 0.000 1.053 232 L CA 0.746 55.139 54.840 -0.745 0.000 0.847 232 L CB -0.168 41.449 42.059 -0.736 0.000 1.075 232 L HN 0.175 nan 8.230 nan 0.000 0.479 233 F N -0.095 119.770 119.950 -0.142 0.000 2.546 233 F HA 0.444 5.067 4.527 0.160 0.000 0.320 233 F C -1.459 174.295 175.800 -0.076 0.000 1.076 233 F CA -1.969 55.976 58.000 -0.091 0.000 0.928 233 F CB 1.117 40.078 39.000 -0.064 0.000 1.189 233 F HN -0.204 nan 8.300 nan 0.000 0.465 234 P HA 0.031 nan 4.420 nan 0.000 0.236 234 P C -0.878 176.455 177.300 0.055 0.000 1.177 234 P CA 1.016 64.148 63.100 0.053 0.000 0.773 234 P CB 0.196 31.919 31.700 0.038 0.000 0.878 235 D N -2.675 117.775 120.400 0.083 0.000 2.725 235 D HA 0.384 5.121 4.640 0.161 0.000 0.292 235 D C -0.538 175.771 176.300 0.016 0.000 1.288 235 D CA -0.867 53.155 54.000 0.036 0.000 0.784 235 D CB -0.094 40.716 40.800 0.018 0.000 1.308 235 D HN -0.188 nan 8.370 nan 0.000 0.429 236 A N -0.081 122.728 122.820 -0.018 0.000 2.379 236 A HA 0.239 4.655 4.320 0.161 0.000 0.236 236 A C 0.277 177.805 177.584 -0.093 0.000 1.272 236 A CA -0.360 51.645 52.037 -0.055 0.000 0.886 236 A CB -0.872 18.112 19.000 -0.027 0.000 0.962 236 A HN 0.406 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.648 118.700 -0.086 0.000 1.763 237 N HA 0.000 4.837 4.740 0.161 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667