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_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSXXX 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 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 D N 1.358 121.760 120.400 0.003 0.000 2.419 2 D HA 0.400 5.038 4.640 -0.004 0.000 0.236 2 D C 0.219 176.535 176.300 0.027 0.000 1.165 2 D CA 1.013 55.012 54.000 -0.003 0.000 0.882 2 D CB 0.506 41.275 40.800 -0.053 0.000 1.201 2 D HN 0.431 nan 8.370 nan 0.000 0.443 3 T N 2.902 117.481 114.554 0.042 0.000 2.767 3 T HA 0.232 4.580 4.350 -0.004 0.000 0.284 3 T C -0.191 174.542 174.700 0.054 0.000 0.973 3 T CA -0.771 61.371 62.100 0.071 0.000 0.996 3 T CB 0.444 69.366 68.868 0.091 0.000 0.927 3 T HN -0.133 nan 8.240 nan 0.000 0.456 4 I N 4.185 124.801 120.570 0.077 0.000 2.466 4 I HA 0.433 4.601 4.170 -0.004 0.000 0.289 4 I C -0.055 176.143 176.117 0.134 0.000 1.026 4 I CA -0.694 60.624 61.300 0.031 0.000 1.078 4 I CB 1.731 39.576 38.000 -0.259 0.000 1.249 4 I HN 0.031 nan 8.210 nan 0.000 0.429 5 V N 5.166 125.144 119.914 0.106 0.000 2.555 5 V HA 0.907 5.025 4.120 -0.004 0.000 0.302 5 V C 0.065 176.241 176.094 0.136 0.000 1.038 5 V CA -0.427 61.959 62.300 0.144 0.000 0.887 5 V CB 1.817 33.718 31.823 0.130 0.000 0.991 5 V HN 0.924 nan 8.190 nan 0.000 0.434 6 A N 3.882 126.820 122.820 0.197 0.000 2.594 6 A HA 0.841 5.159 4.320 -0.004 0.000 0.295 6 A C -1.459 176.280 177.584 0.257 0.000 1.071 6 A CA -0.520 51.637 52.037 0.199 0.000 0.685 6 A CB 2.129 21.222 19.000 0.154 0.000 1.285 6 A HN 0.606 nan 8.150 nan 0.000 0.405 7 V N 2.657 122.760 119.914 0.315 0.000 2.313 7 V HA 0.333 4.451 4.120 -0.004 0.000 0.278 7 V C -0.000 176.214 176.094 0.200 0.000 1.017 7 V CA -0.342 62.126 62.300 0.280 0.000 0.823 7 V CB 0.791 32.831 31.823 0.362 0.000 1.010 7 V HN 0.952 nan 8.190 nan 0.000 0.443 8 E N 5.266 125.541 120.200 0.125 0.000 2.283 8 E HA 0.555 4.903 4.350 -0.004 0.000 0.278 8 E C -1.256 175.313 176.600 -0.053 0.000 1.027 8 E CA -0.904 55.529 56.400 0.054 0.000 0.843 8 E CB 1.451 31.195 29.700 0.073 0.000 1.062 8 E HN 0.321 nan 8.360 nan 0.000 0.401 9 L N 3.433 124.578 121.223 -0.129 0.000 2.321 9 L HA 0.243 4.581 4.340 -0.004 0.000 0.272 9 L C -0.561 176.323 176.870 0.022 0.000 1.050 9 L CA -0.269 54.385 54.840 -0.311 0.000 0.893 9 L CB 0.506 42.190 42.059 -0.624 0.000 1.272 9 L HN 0.618 nan 8.230 nan 0.000 0.435 10 D N 0.995 121.391 120.400 -0.006 0.000 2.373 10 D HA 0.196 4.834 4.640 -0.004 0.000 0.227 10 D C 1.087 177.428 176.300 0.068 0.000 1.091 10 D CA -0.071 53.885 54.000 -0.074 0.000 0.840 10 D CB 1.469 42.011 40.800 -0.430 0.000 1.060 10 D HN 0.568 nan 8.370 nan 0.000 0.502 11 T N 0.993 115.672 114.554 0.208 0.000 3.065 11 T HA 0.055 4.403 4.350 -0.004 0.000 0.252 11 T C 0.510 175.376 174.700 0.276 0.000 1.099 11 T CA 0.098 62.338 62.100 0.233 0.000 1.063 11 T CB -0.122 68.878 68.868 0.221 0.000 0.948 11 T HN 0.351 nan 8.240 nan 0.000 0.506 12 Y N 2.385 122.733 120.300 0.080 0.000 2.326 12 Y HA 0.488 5.035 4.550 -0.004 0.000 0.329 12 Y C -3.091 172.803 175.900 -0.010 0.000 0.973 12 Y CA -3.110 54.976 58.100 -0.024 0.000 1.162 12 Y CB 2.043 40.485 38.460 -0.029 0.000 1.147 12 Y HN -0.079 nan 8.280 nan 0.000 0.456 13 P HA 0.138 nan 4.420 nan 0.000 0.268 13 P C -1.352 175.701 177.300 -0.412 0.000 1.282 13 P CA 0.240 63.114 63.100 -0.376 0.000 0.880 13 P CB 0.027 31.482 31.700 -0.408 0.000 0.971 14 N N 1.275 119.924 118.700 -0.086 0.000 2.918 14 N HA 0.069 4.807 4.740 -0.004 0.000 0.247 14 N C 1.149 176.626 175.510 -0.054 0.000 1.117 14 N CA -0.224 52.832 53.050 0.010 0.000 1.005 14 N CB 0.108 38.669 38.487 0.122 0.000 1.297 14 N HN 0.314 nan 8.380 nan 0.000 0.513 15 T N -2.948 111.543 114.554 -0.104 0.000 3.072 15 T HA -0.069 4.279 4.350 -0.004 0.000 0.266 15 T C 1.019 175.677 174.700 -0.071 0.000 1.127 15 T CA 0.709 62.741 62.100 -0.113 0.000 1.107 15 T CB 0.059 68.849 68.868 -0.130 0.000 0.910 15 T HN 0.118 nan 8.240 nan 0.000 0.513 16 D N 1.980 122.356 120.400 -0.040 0.000 2.269 16 D HA 0.046 4.684 4.640 -0.004 0.000 0.208 16 D C 1.417 177.698 176.300 -0.033 0.000 0.963 16 D CA 0.721 54.705 54.000 -0.026 0.000 0.864 16 D CB -0.150 40.647 40.800 -0.005 0.000 0.936 16 D HN 0.773 nan 8.370 nan 0.000 0.505 17 I N -4.987 115.562 120.570 -0.036 0.000 3.762 17 I HA 0.527 4.695 4.170 -0.004 0.000 0.333 17 I C 1.078 177.154 176.117 -0.068 0.000 1.566 17 I CA -0.250 61.023 61.300 -0.045 0.000 1.129 17 I CB 0.758 38.739 38.000 -0.032 0.000 1.218 17 I HN -0.055 nan 8.210 nan 0.000 0.456 18 G N 0.245 108.994 108.800 -0.084 0.000 2.175 18 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.244 18 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.244 18 G C -0.192 174.612 174.900 -0.160 0.000 0.982 18 G CA 0.029 45.063 45.100 -0.111 0.000 0.641 18 G HN 0.468 nan 8.290 nan 0.000 0.527 19 D N 2.341 122.643 120.400 -0.164 0.000 2.449 19 D HA 0.377 5.015 4.640 -0.004 0.000 0.236 19 D C -1.171 174.865 176.300 -0.439 0.000 1.149 19 D CA -0.495 53.326 54.000 -0.298 0.000 0.878 19 D CB 0.899 41.616 40.800 -0.139 0.000 1.198 19 D HN 0.272 nan 8.370 nan 0.000 0.446 20 P HA 0.016 nan 4.420 nan 0.000 0.271 20 P C -0.185 176.608 177.300 -0.845 0.000 1.244 20 P CA -0.321 62.278 63.100 -0.835 0.000 0.793 20 P CB 0.371 31.328 31.700 -1.237 0.000 0.984 21 S N -0.226 115.005 115.700 -0.781 0.000 2.849 21 S HA 0.344 4.812 4.470 -0.004 0.000 0.244 21 S C -0.379 174.116 174.600 -0.175 0.000 1.297 21 S CA -0.437 57.548 58.200 -0.359 0.000 1.241 21 S CB -1.548 61.572 63.200 -0.132 0.000 0.958 21 S HN 0.480 nan 8.310 nan 0.000 0.489 22 Y N -4.084 116.225 120.300 0.015 0.000 2.687 22 Y HA 0.620 5.169 4.550 -0.002 0.000 0.338 22 Y C -3.409 172.637 175.900 0.243 0.000 1.189 22 Y CA -2.826 55.325 58.100 0.084 0.000 1.097 22 Y CB -0.292 38.212 38.460 0.074 0.000 1.342 22 Y HN -0.080 nan 8.280 nan 0.000 0.461 23 P HA 0.138 nan 4.420 nan 0.000 0.267 23 P C -0.828 176.847 177.300 0.625 0.000 1.200 23 P CA 0.958 64.290 63.100 0.388 0.000 0.772 23 P CB 0.426 32.204 31.700 0.130 0.000 0.855 24 H N 0.840 120.235 119.070 0.541 0.000 3.042 24 H HA 0.497 5.050 4.556 -0.004 0.000 0.346 24 H C -0.537 175.024 175.328 0.389 0.000 1.294 24 H CA -1.151 55.197 56.048 0.501 0.000 1.141 24 H CB 0.553 30.523 29.762 0.347 0.000 1.872 24 H HN 0.355 nan 8.280 nan 0.000 0.541 25 I N -0.299 120.438 120.570 0.279 0.000 2.566 25 I HA 0.865 5.033 4.170 -0.004 0.000 0.303 25 I C 0.067 176.288 176.117 0.175 0.000 0.983 25 I CA -0.619 60.712 61.300 0.052 0.000 1.235 25 I CB 1.856 39.780 38.000 -0.128 0.000 1.386 25 I HN 0.769 nan 8.210 nan 0.000 0.494 26 G N 5.178 114.055 108.800 0.128 0.000 2.684 26 G HA2 0.622 4.580 3.960 -0.004 0.000 0.290 26 G HA3 0.622 4.580 3.960 -0.004 0.000 0.290 26 G C -1.400 173.567 174.900 0.112 0.000 1.425 26 G CA -0.648 44.539 45.100 0.144 0.000 0.822 26 G HN 0.444 nan 8.290 nan 0.000 0.482 27 I N 1.698 122.313 120.570 0.075 0.000 2.355 27 I HA 0.320 4.488 4.170 -0.004 0.000 0.288 27 I C -1.099 175.025 176.117 0.012 0.000 0.999 27 I CA -1.100 60.250 61.300 0.084 0.000 1.163 27 I CB 1.315 39.367 38.000 0.086 0.000 1.316 27 I HN 0.267 nan 8.210 nan 0.000 0.454 28 D N 7.383 127.842 120.400 0.097 0.000 2.373 28 D HA 0.372 5.010 4.640 -0.004 0.000 0.227 28 D C 0.048 176.437 176.300 0.148 0.000 1.091 28 D CA -0.171 53.891 54.000 0.104 0.000 0.840 28 D CB 1.954 42.901 40.800 0.245 0.000 1.060 28 D HN 0.151 nan 8.370 nan 0.000 0.502 29 I N 2.458 123.062 120.570 0.056 0.000 2.388 29 I HA 0.112 4.280 4.170 -0.004 0.000 0.281 29 I C 0.706 176.883 176.117 0.100 0.000 1.046 29 I CA -0.509 60.853 61.300 0.105 0.000 1.187 29 I CB 0.680 38.746 38.000 0.111 0.000 1.351 29 I HN 0.406 nan 8.210 nan 0.000 0.472 30 K N 1.741 122.257 120.400 0.193 0.000 3.130 30 K HA -0.211 4.107 4.320 -0.004 0.000 0.282 30 K C 0.143 176.805 176.600 0.104 0.000 1.145 30 K CA 1.010 57.423 56.287 0.210 0.000 0.831 30 K CB -0.811 31.763 32.500 0.124 0.000 1.226 30 K HN 0.608 nan 8.250 nan 0.000 0.478 31 S N -1.030 114.597 115.700 -0.121 0.000 2.548 31 S HA 0.288 4.756 4.470 -0.004 0.000 0.278 31 S C 0.281 174.184 174.600 -1.161 0.000 1.150 31 S CA -0.432 57.405 58.200 -0.606 0.000 0.907 31 S CB 2.067 65.097 63.200 -0.283 0.000 1.108 31 S HN 0.057 nan 8.310 nan 0.000 0.459 32 V N 4.446 123.413 119.914 -1.578 0.000 2.759 32 V HA 0.115 4.233 4.120 -0.004 0.000 0.256 32 V C 1.058 176.944 176.094 -0.346 0.000 1.080 32 V CA 1.438 63.202 62.300 -0.894 0.000 1.101 32 V CB -0.480 31.057 31.823 -0.476 0.000 0.698 32 V HN 0.716 nan 8.190 nan 0.000 0.477 33 R N 1.511 121.819 120.500 -0.320 0.000 2.351 33 R HA 0.207 4.545 4.340 -0.004 0.000 0.321 33 R C 0.477 176.679 176.300 -0.164 0.000 1.182 33 R CA -0.081 55.907 56.100 -0.187 0.000 1.011 33 R CB 0.254 30.457 30.300 -0.162 0.000 1.048 33 R HN 0.342 nan 8.270 nan 0.000 0.490 34 S N 2.692 118.325 115.700 -0.112 0.000 2.558 34 S HA -0.035 4.433 4.470 -0.004 0.000 0.291 34 S C 1.238 175.738 174.600 -0.167 0.000 1.306 34 S CA -0.080 58.060 58.200 -0.099 0.000 1.056 34 S CB 0.656 63.846 63.200 -0.017 0.000 0.836 34 S HN 0.430 nan 8.310 nan 0.000 0.504 35 K N 1.610 121.837 120.400 -0.288 0.000 2.167 35 K HA 0.163 4.480 4.320 -0.004 0.000 0.203 35 K C 0.267 176.664 176.600 -0.339 0.000 1.052 35 K CA 1.161 57.174 56.287 -0.457 0.000 0.956 35 K CB 0.103 31.923 32.500 -1.133 0.000 0.735 35 K HN 0.431 nan 8.250 nan 0.000 0.451 36 K N 0.553 120.813 120.400 -0.233 0.000 2.527 36 K HA 0.264 4.582 4.320 -0.004 0.000 0.260 36 K C -0.587 176.027 176.600 0.024 0.000 0.937 36 K CA -0.321 55.939 56.287 -0.046 0.000 0.826 36 K CB 2.564 35.095 32.500 0.052 0.000 1.359 36 K HN 0.129 nan 8.250 nan 0.000 0.434 37 T N -1.996 112.601 114.554 0.071 0.000 2.896 37 T HA 0.857 5.205 4.350 -0.004 0.000 0.297 37 T C -1.078 173.731 174.700 0.181 0.000 1.108 37 T CA -0.887 61.299 62.100 0.144 0.000 1.004 37 T CB 2.128 71.058 68.868 0.103 0.000 1.159 37 T HN 0.550 nan 8.240 nan 0.000 0.499 38 A N 1.455 124.423 122.820 0.247 0.000 2.414 38 A HA 0.756 5.074 4.320 -0.004 0.000 0.306 38 A C -0.265 177.536 177.584 0.361 0.000 1.054 38 A CA -1.055 51.126 52.037 0.240 0.000 0.724 38 A CB 1.470 20.572 19.000 0.170 0.000 1.267 38 A HN 1.083 nan 8.150 nan 0.000 0.418 39 K N 0.917 121.461 120.400 0.240 0.000 2.484 39 K HA 0.137 4.455 4.320 -0.004 0.000 0.280 39 K C -1.095 175.696 176.600 0.319 0.000 1.013 39 K CA 0.354 56.722 56.287 0.136 0.000 1.029 39 K CB 0.342 32.575 32.500 -0.446 0.000 0.902 39 K HN 0.644 nan 8.250 nan 0.000 0.481 40 W N 6.083 127.498 121.300 0.192 0.000 2.619 40 W HA 0.240 4.896 4.660 -0.006 0.000 0.327 40 W C -1.122 175.490 176.519 0.155 0.000 1.027 40 W CA -1.182 56.264 57.345 0.169 0.000 1.233 40 W CB 0.731 30.301 29.460 0.184 0.000 1.370 40 W HN 0.578 nan 8.180 nan 0.000 0.453 41 N N 7.740 126.401 118.700 -0.066 0.000 2.555 41 N HA 0.029 4.767 4.740 -0.004 0.000 0.244 41 N C 0.064 175.168 175.510 -0.677 0.000 1.114 41 N CA -0.203 52.663 53.050 -0.307 0.000 0.963 41 N CB 0.310 38.726 38.487 -0.119 0.000 1.276 41 N HN 0.493 nan 8.380 nan 0.000 0.510 42 M N 3.020 121.886 119.600 -1.223 0.000 2.327 42 M HA -0.033 4.445 4.480 -0.004 0.000 0.353 42 M C -0.501 175.470 176.300 -0.548 0.000 1.539 42 M CA 0.723 55.401 55.300 -1.038 0.000 1.039 42 M CB 0.174 32.092 32.600 -1.137 0.000 1.967 42 M HN 0.469 nan 8.290 nan 0.000 0.459 43 Q N 4.574 123.936 119.800 -0.730 0.000 2.377 43 Q HA 0.208 4.546 4.340 -0.004 0.000 0.249 43 Q C -0.072 175.717 176.000 -0.351 0.000 1.005 43 Q CA -0.289 55.087 55.803 -0.712 0.000 0.912 43 Q CB 0.636 28.669 28.738 -1.175 0.000 1.223 43 Q HN 0.597 nan 8.270 nan 0.000 0.459 44 N N 1.601 120.181 118.700 -0.200 0.000 2.468 44 N HA -0.015 4.723 4.740 -0.004 0.000 0.265 44 N C 0.652 176.144 175.510 -0.030 0.000 1.199 44 N CA 1.005 54.011 53.050 -0.074 0.000 0.928 44 N CB 0.468 38.906 38.487 -0.081 0.000 1.059 44 N HN 0.912 nan 8.380 nan 0.000 0.467 45 G N 2.319 111.144 108.800 0.043 0.000 2.168 45 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.257 45 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.257 45 G C -0.096 174.837 174.900 0.055 0.000 0.997 45 G CA 0.354 45.486 45.100 0.055 0.000 0.708 45 G HN 0.585 nan 8.290 nan 0.000 0.520 46 K N -0.294 120.146 120.400 0.068 0.000 2.123 46 K HA 0.623 4.941 4.320 -0.004 0.000 0.248 46 K C 0.409 177.135 176.600 0.210 0.000 0.969 46 K CA -0.838 55.514 56.287 0.108 0.000 0.882 46 K CB 1.944 34.449 32.500 0.008 0.000 1.080 46 K HN 0.053 nan 8.250 nan 0.000 0.441 47 V N 1.662 121.650 119.914 0.123 0.000 2.432 47 V HA 0.309 4.427 4.120 -0.004 0.000 0.271 47 V C 0.828 176.760 176.094 -0.270 0.000 1.046 47 V CA -0.404 61.857 62.300 -0.064 0.000 0.945 47 V CB 0.848 32.641 31.823 -0.049 0.000 0.992 47 V HN 0.842 nan 8.190 nan 0.000 0.471 48 G N 3.275 111.467 108.800 -1.015 0.000 2.509 48 G HA2 0.671 4.629 3.960 -0.004 0.000 0.328 48 G HA3 0.671 4.629 3.960 -0.004 0.000 0.328 48 G C -0.655 173.554 174.900 -1.151 0.000 1.194 48 G CA -0.466 43.684 45.100 -1.585 0.000 0.967 48 G HN 0.571 nan 8.290 nan 0.000 0.488 49 T N 0.133 114.317 114.554 -0.617 0.000 2.881 49 T HA 0.629 4.977 4.350 -0.004 0.000 0.291 49 T C -0.160 174.331 174.700 -0.347 0.000 0.990 49 T CA -0.137 61.727 62.100 -0.392 0.000 0.976 49 T CB 1.545 70.230 68.868 -0.304 0.000 0.970 49 T HN 0.886 nan 8.240 nan 0.000 0.438 50 A N 3.176 125.663 122.820 -0.555 0.000 2.304 50 A HA 0.706 5.023 4.320 -0.004 0.000 0.323 50 A C -0.677 176.556 177.584 -0.585 0.000 1.195 50 A CA -0.662 50.994 52.037 -0.635 0.000 0.826 50 A CB 0.557 18.879 19.000 -1.131 0.000 1.184 50 A HN 0.874 nan 8.150 nan 0.000 0.496 51 H N 2.072 121.032 119.070 -0.182 0.000 2.589 51 H HA 0.477 5.031 4.556 -0.002 0.000 0.335 51 H C -1.304 173.992 175.328 -0.054 0.000 1.019 51 H CA -0.216 55.775 56.048 -0.095 0.000 1.213 51 H CB 1.473 31.192 29.762 -0.072 0.000 1.472 51 H HN 0.522 nan 8.280 nan 0.000 0.508 52 I N 5.036 125.657 120.570 0.085 0.000 2.406 52 I HA 0.206 4.374 4.170 -0.004 0.000 0.290 52 I C -0.134 176.030 176.117 0.078 0.000 0.999 52 I CA -0.525 60.836 61.300 0.102 0.000 1.124 52 I CB 2.035 40.111 38.000 0.127 0.000 1.289 52 I HN 0.398 nan 8.210 nan 0.000 0.441 53 I N 6.930 127.525 120.570 0.041 0.000 2.533 53 I HA 0.462 4.630 4.170 -0.004 0.000 0.290 53 I C -2.229 173.799 176.117 -0.148 0.000 1.056 53 I CA -0.799 60.456 61.300 -0.075 0.000 1.057 53 I CB 1.812 39.758 38.000 -0.089 0.000 1.240 53 I HN 0.629 nan 8.210 nan 0.000 0.423 54 Y N 7.744 127.666 120.300 -0.630 0.000 2.341 54 Y HA 0.516 5.064 4.550 -0.003 0.000 0.338 54 Y C -0.846 174.783 175.900 -0.452 0.000 0.965 54 Y CA -0.644 57.059 58.100 -0.661 0.000 1.108 54 Y CB 1.111 38.846 38.460 -1.209 0.000 1.180 54 Y HN 0.714 nan 8.280 nan 0.000 0.458 55 N N 3.491 121.652 118.700 -0.898 0.000 2.546 55 N HA 0.074 4.812 4.740 -0.004 0.000 0.238 55 N C 0.631 175.496 175.510 -1.074 0.000 0.984 55 N CA 0.447 53.069 53.050 -0.715 0.000 0.935 55 N CB 1.406 39.654 38.487 -0.400 0.000 1.122 55 N HN 0.762 nan 8.380 nan 0.000 0.510 56 S N 2.730 117.932 115.700 -0.829 0.000 2.400 56 S HA -0.121 4.347 4.470 -0.004 0.000 0.232 56 S C 1.408 175.849 174.600 -0.265 0.000 1.025 56 S CA 1.513 59.441 58.200 -0.453 0.000 0.993 56 S CB -0.142 62.991 63.200 -0.112 0.000 0.808 56 S HN 0.291 nan 8.310 nan 0.000 0.478 57 V N 1.246 121.017 119.914 -0.239 0.000 2.407 57 V HA 0.131 4.248 4.120 -0.004 0.000 0.245 57 V C 2.861 178.858 176.094 -0.162 0.000 1.041 57 V CA 1.595 63.801 62.300 -0.156 0.000 1.040 57 V CB -1.399 30.347 31.823 -0.127 0.000 0.671 57 V HN 0.635 nan 8.190 nan 0.000 0.455 58 G N -1.171 107.503 108.800 -0.211 0.000 2.572 58 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.216 58 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.216 58 G C 0.771 175.563 174.900 -0.180 0.000 1.133 58 G CA 0.086 45.080 45.100 -0.178 0.000 0.791 58 G HN 0.518 nan 8.290 nan 0.000 0.538 59 K N -0.706 119.546 120.400 -0.248 0.000 3.257 59 K HA -0.214 4.104 4.320 -0.004 0.000 0.270 59 K C 0.069 176.632 176.600 -0.062 0.000 0.984 59 K CA 0.598 56.799 56.287 -0.144 0.000 0.739 59 K CB -0.856 31.609 32.500 -0.058 0.000 1.351 59 K HN 0.545 nan 8.250 nan 0.000 0.463 60 R N 1.266 121.688 120.500 -0.131 0.000 2.510 60 R HA 0.338 4.676 4.340 -0.004 0.000 0.287 60 R C -1.738 174.633 176.300 0.119 0.000 1.084 60 R CA -0.903 55.195 56.100 -0.005 0.000 0.934 60 R CB 0.996 31.258 30.300 -0.063 0.000 1.201 60 R HN 0.109 nan 8.270 nan 0.000 0.431 61 L N 3.133 124.521 121.223 0.275 0.000 2.272 61 L HA 0.559 4.897 4.340 -0.004 0.000 0.289 61 L C -1.286 175.709 176.870 0.210 0.000 1.032 61 L CA 0.242 55.270 54.840 0.313 0.000 0.810 61 L CB 1.828 44.105 42.059 0.364 0.000 1.205 61 L HN 0.601 nan 8.230 nan 0.000 0.422 62 S N 3.631 119.417 115.700 0.143 0.000 2.526 62 S HA 0.957 5.425 4.470 -0.004 0.000 0.293 62 S C -0.813 173.850 174.600 0.106 0.000 1.092 62 S CA -0.434 57.828 58.200 0.103 0.000 0.980 62 S CB 1.781 65.006 63.200 0.042 0.000 1.048 62 S HN 0.930 nan 8.310 nan 0.000 0.483 63 A N 2.118 124.995 122.820 0.095 0.000 2.449 63 A HA 0.852 5.170 4.320 -0.004 0.000 0.302 63 A C -0.883 176.725 177.584 0.040 0.000 1.048 63 A CA -0.755 51.327 52.037 0.074 0.000 0.708 63 A CB 1.086 20.134 19.000 0.079 0.000 1.274 63 A HN 0.751 nan 8.150 nan 0.000 0.410 64 V N -0.069 119.865 119.914 0.033 0.000 2.769 64 V HA 0.856 4.974 4.120 -0.004 0.000 0.312 64 V C -0.487 175.581 176.094 -0.044 0.000 1.061 64 V CA -0.861 61.450 62.300 0.018 0.000 0.931 64 V CB 1.532 33.391 31.823 0.060 0.000 1.010 64 V HN 0.715 nan 8.190 nan 0.000 0.433 65 V N 2.477 122.340 119.914 -0.085 0.000 2.569 65 V HA 0.770 4.888 4.120 -0.004 0.000 0.301 65 V C -0.050 176.040 176.094 -0.005 0.000 1.044 65 V CA -0.050 62.156 62.300 -0.156 0.000 0.874 65 V CB 1.588 33.124 31.823 -0.478 0.000 1.002 65 V HN 1.224 nan 8.190 nan 0.000 0.424 66 S N 3.900 119.577 115.700 -0.040 0.000 2.667 66 S HA 0.899 5.367 4.470 -0.004 0.000 0.292 66 S C -1.493 173.007 174.600 -0.165 0.000 1.126 66 S CA -0.750 57.469 58.200 0.032 0.000 0.881 66 S CB 2.254 65.493 63.200 0.064 0.000 1.132 66 S HN 0.418 nan 8.310 nan 0.000 0.492 67 Y N -0.158 120.199 120.300 0.095 0.000 2.576 67 Y HA 0.494 5.040 4.550 -0.005 0.000 0.346 67 Y C -1.994 173.924 175.900 0.031 0.000 1.018 67 Y CA -2.050 56.077 58.100 0.045 0.000 1.050 67 Y CB 1.765 40.269 38.460 0.073 0.000 1.280 67 Y HN 0.427 nan 8.280 nan 0.000 0.474 68 P HA -0.187 nan 4.420 nan 0.000 0.217 68 P C 0.637 177.993 177.300 0.094 0.000 1.148 68 P CA 2.083 65.246 63.100 0.104 0.000 0.828 68 P CB 0.040 31.789 31.700 0.083 0.000 0.783 69 N N -1.685 117.080 118.700 0.108 0.000 2.573 69 N HA -0.067 4.671 4.740 -0.004 0.000 0.187 69 N C 1.297 176.851 175.510 0.074 0.000 1.107 69 N CA 0.871 53.964 53.050 0.072 0.000 0.918 69 N CB -0.459 38.056 38.487 0.048 0.000 0.966 69 N HN 0.149 nan 8.380 nan 0.000 0.448 70 G N 0.270 109.129 108.800 0.098 0.000 2.213 70 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.226 70 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.226 70 G C -0.716 174.249 174.900 0.108 0.000 0.992 70 G CA 0.003 45.154 45.100 0.086 0.000 0.632 70 G HN 0.415 nan 8.290 nan 0.000 0.511 71 D N 1.787 122.272 120.400 0.141 0.000 2.401 71 D HA 0.505 5.143 4.640 -0.004 0.000 0.254 71 D C 0.700 177.137 176.300 0.228 0.000 1.192 71 D CA 1.196 55.296 54.000 0.167 0.000 0.885 71 D CB 1.125 42.026 40.800 0.169 0.000 1.147 71 D HN 0.626 nan 8.370 nan 0.000 0.478 72 S N 0.675 116.486 115.700 0.185 0.000 2.568 72 S HA 0.886 5.354 4.470 -0.004 0.000 0.293 72 S C -0.722 173.996 174.600 0.197 0.000 1.089 72 S CA -1.062 57.250 58.200 0.187 0.000 0.945 72 S CB 2.203 65.473 63.200 0.115 0.000 1.077 72 S HN 0.394 nan 8.310 nan 0.000 0.485 73 A N 1.158 124.092 122.820 0.190 0.000 2.374 73 A HA 0.865 5.183 4.320 -0.004 0.000 0.317 73 A C -0.385 177.246 177.584 0.078 0.000 1.094 73 A CA -0.756 51.377 52.037 0.160 0.000 0.765 73 A CB 1.584 20.734 19.000 0.250 0.000 1.268 73 A HN 0.806 nan 8.150 nan 0.000 0.438 74 T N 0.856 115.458 114.554 0.081 0.000 2.886 74 T HA 0.598 4.946 4.350 -0.004 0.000 0.292 74 T C -1.421 173.325 174.700 0.077 0.000 1.012 74 T CA -0.390 61.748 62.100 0.062 0.000 0.982 74 T CB 1.496 70.396 68.868 0.054 0.000 1.018 74 T HN 1.028 nan 8.240 nan 0.000 0.451 75 V N 2.449 122.410 119.914 0.079 0.000 2.808 75 V HA 0.779 4.897 4.120 -0.004 0.000 0.308 75 V C -1.129 175.034 176.094 0.114 0.000 1.099 75 V CA -0.295 62.066 62.300 0.102 0.000 0.920 75 V CB 2.430 34.321 31.823 0.113 0.000 1.014 75 V HN 0.942 nan 8.190 nan 0.000 0.425 76 S N 4.918 120.696 115.700 0.131 0.000 2.542 76 S HA 0.763 5.231 4.470 -0.004 0.000 0.293 76 S C -1.867 172.876 174.600 0.238 0.000 1.089 76 S CA -0.409 57.880 58.200 0.149 0.000 0.961 76 S CB 1.770 65.025 63.200 0.090 0.000 1.062 76 S HN 0.757 nan 8.310 nan 0.000 0.483 77 Y N 1.570 121.920 120.300 0.083 0.000 2.386 77 Y HA 0.374 4.922 4.550 -0.004 0.000 0.334 77 Y C -1.456 174.497 175.900 0.089 0.000 1.002 77 Y CA -1.262 56.887 58.100 0.081 0.000 1.068 77 Y CB 1.073 39.588 38.460 0.092 0.000 1.203 77 Y HN 0.514 nan 8.280 nan 0.000 0.443 78 D N 4.968 125.111 120.400 -0.429 0.000 2.339 78 D HA 0.390 5.028 4.640 -0.004 0.000 0.256 78 D C -0.990 174.945 176.300 -0.608 0.000 1.214 78 D CA 0.714 54.484 54.000 -0.383 0.000 0.877 78 D CB 1.365 42.009 40.800 -0.260 0.000 1.111 78 D HN 0.366 nan 8.370 nan 0.000 0.478 79 V N 2.589 122.361 119.914 -0.237 0.000 2.950 79 V HA 0.156 4.274 4.120 -0.004 0.000 0.295 79 V C -1.801 174.339 176.094 0.077 0.000 1.297 79 V CA -0.878 61.348 62.300 -0.123 0.000 0.962 79 V CB 2.577 34.393 31.823 -0.010 0.000 1.081 79 V HN 0.311 nan 8.190 nan 0.000 0.432 80 D N 5.118 125.531 120.400 0.022 0.000 2.396 80 D HA 0.350 4.988 4.640 -0.004 0.000 0.225 80 D C 0.957 177.232 176.300 -0.041 0.000 1.121 80 D CA -0.089 53.933 54.000 0.036 0.000 0.853 80 D CB 1.447 42.225 40.800 -0.037 0.000 1.043 80 D HN 0.572 nan 8.370 nan 0.000 0.500 81 L N 2.612 123.806 121.223 -0.048 0.000 2.478 81 L HA -0.044 4.293 4.340 -0.004 0.000 0.223 81 L C 1.312 177.955 176.870 -0.378 0.000 1.140 81 L CA 0.266 54.993 54.840 -0.189 0.000 0.842 81 L CB 0.027 41.869 42.059 -0.362 0.000 0.953 81 L HN 0.310 nan 8.230 nan 0.000 0.452 82 D N 0.699 120.759 120.400 -0.568 0.000 2.190 82 D HA -0.187 4.451 4.640 -0.004 0.000 0.200 82 D C 1.370 177.085 176.300 -0.975 0.000 0.992 82 D CA 1.305 54.512 54.000 -1.322 0.000 0.854 82 D CB -0.225 40.059 40.800 -0.860 0.000 0.936 82 D HN 0.460 nan 8.370 nan 0.000 0.462 83 N N -0.970 117.472 118.700 -0.431 0.000 2.270 83 N HA 0.066 4.804 4.740 -0.004 0.000 0.198 83 N C 0.889 176.349 175.510 -0.083 0.000 1.117 83 N CA -0.222 52.705 53.050 -0.205 0.000 0.845 83 N CB 1.281 39.697 38.487 -0.119 0.000 0.980 83 N HN -0.026 nan 8.380 nan 0.000 0.486 84 V N -0.000 119.869 119.914 -0.074 0.000 3.054 84 V HA 0.193 4.310 4.120 -0.004 0.000 0.227 84 V C 0.527 176.682 176.094 0.101 0.000 1.252 84 V CA 0.117 62.434 62.300 0.028 0.000 1.279 84 V CB 0.339 32.183 31.823 0.036 0.000 1.118 84 V HN 0.077 nan 8.190 nan 0.000 0.504 85 L N 2.908 124.214 121.223 0.137 0.000 2.418 85 L HA 0.333 4.671 4.340 -0.004 0.000 0.265 85 L C -2.082 175.068 176.870 0.467 0.000 1.143 85 L CA -1.485 53.514 54.840 0.265 0.000 0.809 85 L CB 0.768 42.992 42.059 0.275 0.000 1.124 85 L HN 0.189 nan 8.230 nan 0.000 0.456 86 P HA 0.008 nan 4.420 nan 0.000 0.274 86 P C 0.040 177.489 177.300 0.248 0.000 1.256 86 P CA -0.357 62.939 63.100 0.326 0.000 0.795 86 P CB 0.728 32.541 31.700 0.189 0.000 1.038 87 E N 0.514 120.633 120.200 -0.136 0.000 2.110 87 E HA -0.140 4.208 4.350 -0.004 0.000 0.193 87 E C -0.333 176.030 176.600 -0.395 0.000 0.988 87 E CA 0.972 56.920 56.400 -0.754 0.000 0.804 87 E CB -0.064 29.157 29.700 -0.799 0.000 0.745 87 E HN 0.400 nan 8.360 nan 0.000 0.458 88 W N 0.417 121.647 121.300 -0.116 0.000 2.551 88 W HA 0.443 5.101 4.660 -0.003 0.000 0.330 88 W C -0.582 175.924 176.519 -0.021 0.000 1.063 88 W CA -0.749 56.553 57.345 -0.071 0.000 1.222 88 W CB 1.742 31.116 29.460 -0.142 0.000 1.349 88 W HN -0.086 nan 8.180 nan 0.000 0.536 89 V N 0.214 120.270 119.914 0.237 0.000 3.206 89 V HA 0.672 4.790 4.120 -0.004 0.000 0.305 89 V C -0.839 175.306 176.094 0.085 0.000 1.257 89 V CA -1.834 60.533 62.300 0.112 0.000 1.057 89 V CB 2.117 33.960 31.823 0.033 0.000 1.075 89 V HN 0.582 nan 8.190 nan 0.000 0.443 90 R N 0.551 121.046 120.500 -0.008 0.000 2.664 90 R HA 0.845 5.183 4.340 -0.004 0.000 0.286 90 R C -0.866 175.285 176.300 -0.248 0.000 0.967 90 R CA -0.577 55.483 56.100 -0.066 0.000 0.933 90 R CB 2.209 32.470 30.300 -0.065 0.000 1.146 90 R HN 1.007 nan 8.270 nan 0.000 0.468 91 V N -1.112 118.650 119.914 -0.253 0.000 2.769 91 V HA 1.008 5.126 4.120 -0.004 0.000 0.312 91 V C 0.112 175.991 176.094 -0.357 0.000 1.058 91 V CA -0.392 61.632 62.300 -0.460 0.000 0.952 91 V CB 1.623 33.125 31.823 -0.534 0.000 1.019 91 V HN 0.932 nan 8.190 nan 0.000 0.445 92 G N 1.989 110.249 108.800 -0.900 0.000 2.554 92 G HA2 0.586 4.544 3.960 -0.004 0.000 0.306 92 G HA3 0.586 4.544 3.960 -0.004 0.000 0.306 92 G C -1.961 172.407 174.900 -0.887 0.000 1.320 92 G CA -1.013 43.618 45.100 -0.782 0.000 0.800 92 G HN 0.859 nan 8.290 nan 0.000 0.481 93 L N 0.530 121.371 121.223 -0.637 0.000 2.362 93 L HA 0.779 5.117 4.340 -0.004 0.000 0.271 93 L C -0.118 176.683 176.870 -0.116 0.000 1.002 93 L CA -0.867 53.669 54.840 -0.508 0.000 0.818 93 L CB 2.153 43.687 42.059 -0.875 0.000 1.298 93 L HN 0.553 nan 8.230 nan 0.000 0.420 94 S N 1.444 117.067 115.700 -0.129 0.000 2.541 94 S HA 0.930 5.398 4.470 -0.004 0.000 0.280 94 S C -1.203 173.280 174.600 -0.195 0.000 1.112 94 S CA -0.273 57.819 58.200 -0.181 0.000 0.925 94 S CB 1.943 64.912 63.200 -0.384 0.000 1.067 94 S HN 0.762 nan 8.310 nan 0.000 0.479 95 A N 2.025 124.747 122.820 -0.164 0.000 2.594 95 A HA 0.934 5.251 4.320 -0.004 0.000 0.291 95 A C -0.733 176.797 177.584 -0.090 0.000 1.105 95 A CA -0.494 51.474 52.037 -0.114 0.000 0.694 95 A CB 1.536 20.481 19.000 -0.092 0.000 1.291 95 A HN 1.544 nan 8.150 nan 0.000 0.410 96 S N -0.556 115.112 115.700 -0.053 0.000 2.579 96 S HA 0.881 5.349 4.470 -0.004 0.000 0.272 96 S C -0.379 174.211 174.600 -0.016 0.000 1.141 96 S CA 0.085 58.259 58.200 -0.043 0.000 0.843 96 S CB 1.406 64.578 63.200 -0.048 0.000 1.122 96 S HN 2.003 nan 8.310 nan 0.000 0.468 97 T N -1.664 112.877 114.554 -0.021 0.000 2.926 97 T HA 0.922 5.270 4.350 -0.004 0.000 0.289 97 T C 0.510 175.185 174.700 -0.042 0.000 1.054 97 T CA -0.170 61.921 62.100 -0.016 0.000 1.015 97 T CB 1.306 70.170 68.868 -0.007 0.000 1.167 97 T HN 1.237 nan 8.240 nan 0.000 0.526 98 G N -0.255 108.507 108.800 -0.063 0.000 3.190 98 G HA2 0.409 4.367 3.960 -0.004 0.000 0.191 98 G HA3 0.409 4.367 3.960 -0.004 0.000 0.191 98 G C 0.299 175.122 174.900 -0.128 0.000 1.523 98 G CA -0.154 44.891 45.100 -0.092 0.000 0.842 98 G HN 0.683 nan 8.290 nan 0.000 0.782 99 L N -0.261 120.843 121.223 -0.199 0.000 2.240 99 L HA 0.430 4.768 4.340 -0.004 0.000 0.211 99 L C 0.073 176.654 176.870 -0.482 0.000 1.106 99 L CA 0.499 55.145 54.840 -0.322 0.000 0.793 99 L CB -0.600 41.245 42.059 -0.356 0.000 0.927 99 L HN 0.317 nan 8.230 nan 0.000 0.446 100 Y N -0.191 120.002 120.300 -0.178 0.000 2.587 100 Y HA 0.547 5.095 4.550 -0.003 0.000 0.337 100 Y C 0.157 176.010 175.900 -0.079 0.000 1.065 100 Y CA -1.073 56.957 58.100 -0.116 0.000 1.126 100 Y CB 1.119 39.500 38.460 -0.132 0.000 1.279 100 Y HN -0.097 nan 8.280 nan 0.000 0.489 101 K N 0.234 120.733 120.400 0.165 0.000 2.533 101 K HA 0.727 5.045 4.320 -0.004 0.000 0.272 101 K C -1.824 174.835 176.600 0.099 0.000 0.985 101 K CA -0.973 55.367 56.287 0.088 0.000 0.876 101 K CB 3.312 35.838 32.500 0.044 0.000 1.452 101 K HN 0.768 nan 8.250 nan 0.000 0.439 102 E N -0.011 120.237 120.200 0.079 0.000 2.390 102 E HA 0.159 4.507 4.350 -0.004 0.000 0.280 102 E C -1.144 175.501 176.600 0.075 0.000 0.992 102 E CA -0.969 55.483 56.400 0.087 0.000 0.790 102 E CB 1.481 31.248 29.700 0.112 0.000 1.248 102 E HN 0.708 nan 8.360 nan 0.000 0.447 103 T N 0.641 115.243 114.554 0.081 0.000 2.928 103 T HA 0.173 4.521 4.350 -0.004 0.000 0.305 103 T C 0.056 174.819 174.700 0.104 0.000 1.035 103 T CA -0.471 61.677 62.100 0.079 0.000 1.145 103 T CB 0.103 69.023 68.868 0.087 0.000 0.963 103 T HN 0.448 nan 8.240 nan 0.000 0.545 104 N N 2.877 121.622 118.700 0.075 0.000 2.914 104 N HA 0.191 4.929 4.740 -0.004 0.000 0.304 104 N C -0.741 174.807 175.510 0.064 0.000 1.727 104 N CA -0.330 52.767 53.050 0.078 0.000 0.986 104 N CB 1.139 39.638 38.487 0.019 0.000 1.297 104 N HN 0.662 nan 8.380 nan 0.000 0.490 105 T N 1.359 115.987 114.554 0.123 0.000 2.780 105 T HA 0.361 4.709 4.350 -0.004 0.000 0.294 105 T C 0.714 175.508 174.700 0.157 0.000 0.949 105 T CA -0.288 61.868 62.100 0.093 0.000 1.074 105 T CB 1.293 70.225 68.868 0.107 0.000 0.910 105 T HN 0.060 nan 8.240 nan 0.000 0.501 106 I N 4.582 125.180 120.570 0.047 0.000 2.315 106 I HA 0.205 4.373 4.170 -0.004 0.000 0.291 106 I C 0.512 176.743 176.117 0.190 0.000 1.006 106 I CA -0.599 60.769 61.300 0.113 0.000 1.265 106 I CB 1.087 39.016 38.000 -0.119 0.000 1.387 106 I HN 0.563 nan 8.210 nan 0.000 0.475 107 L N 4.735 126.164 121.223 0.343 0.000 2.513 107 L HA 0.136 4.473 4.340 -0.004 0.000 0.222 107 L C 0.725 177.922 176.870 0.546 0.000 1.096 107 L CA 0.568 55.637 54.840 0.381 0.000 0.857 107 L CB -0.127 42.071 42.059 0.232 0.000 1.026 107 L HN 0.790 nan 8.230 nan 0.000 0.469 108 S N -2.753 113.320 115.700 0.622 0.000 2.552 108 S HA 0.561 5.029 4.470 -0.004 0.000 0.272 108 S C -2.032 173.047 174.600 0.800 0.000 1.150 108 S CA -0.769 57.785 58.200 0.590 0.000 0.849 108 S CB 1.675 65.072 63.200 0.328 0.000 1.113 108 S HN 0.086 nan 8.310 nan 0.000 0.458 109 W N 2.540 124.176 121.300 0.560 0.000 3.405 109 W HA 0.681 5.338 4.660 -0.005 0.000 0.329 109 W C -1.144 175.666 176.519 0.486 0.000 1.142 109 W CA -0.238 57.464 57.345 0.596 0.000 1.235 109 W CB 1.529 31.437 29.460 0.747 0.000 1.341 109 W HN 1.245 nan 8.180 nan 0.000 0.481 110 S N 4.337 120.155 115.700 0.197 0.000 2.634 110 S HA 0.915 5.383 4.470 -0.004 0.000 0.296 110 S C -1.519 172.818 174.600 -0.437 0.000 1.104 110 S CA -0.649 57.411 58.200 -0.233 0.000 0.920 110 S CB 2.830 65.991 63.200 -0.065 0.000 1.111 110 S HN 0.756 nan 8.310 nan 0.000 0.493 111 F N 0.084 119.441 119.950 -0.989 0.000 2.635 111 F HA 0.612 5.138 4.527 -0.003 0.000 0.314 111 F C -1.518 173.955 175.800 -0.545 0.000 1.119 111 F CA 0.017 57.506 58.000 -0.852 0.000 1.000 111 F CB 1.819 39.975 39.000 -1.407 0.000 1.278 111 F HN 0.779 nan 8.300 nan 0.000 0.446 112 T N 3.532 117.432 114.554 -1.089 0.000 2.921 112 T HA 0.635 4.983 4.350 -0.004 0.000 0.297 112 T C -1.212 172.927 174.700 -0.935 0.000 1.013 112 T CA -0.784 60.898 62.100 -0.697 0.000 0.990 112 T CB 1.592 70.266 68.868 -0.323 0.000 1.023 112 T HN 0.707 nan 8.240 nan 0.000 0.447 113 S N 2.613 117.995 115.700 -0.529 0.000 2.548 113 S HA 0.835 5.303 4.470 -0.004 0.000 0.286 113 S C -1.354 173.220 174.600 -0.043 0.000 1.098 113 S CA -1.060 57.040 58.200 -0.166 0.000 0.930 113 S CB 1.954 65.222 63.200 0.113 0.000 1.070 113 S HN 0.604 nan 8.310 nan 0.000 0.480 114 K N 1.544 121.946 120.400 0.004 0.000 2.513 114 K HA 0.509 4.826 4.320 -0.004 0.000 0.251 114 K C -1.631 174.973 176.600 0.008 0.000 0.939 114 K CA -0.522 55.761 56.287 -0.008 0.000 0.793 114 K CB 2.157 34.633 32.500 -0.039 0.000 1.241 114 K HN 0.578 nan 8.250 nan 0.000 0.431 115 L N 3.842 125.054 121.223 -0.018 0.000 2.316 115 L HA 0.435 4.773 4.340 -0.004 0.000 0.280 115 L C -0.360 176.489 176.870 -0.034 0.000 1.006 115 L CA -0.734 54.081 54.840 -0.042 0.000 0.836 115 L CB 1.119 43.100 42.059 -0.131 0.000 1.221 115 L HN 0.438 nan 8.230 nan 0.000 0.418 116 K N 1.937 122.323 120.400 -0.023 0.000 2.185 116 K HA 0.733 5.051 4.320 -0.004 0.000 0.240 116 K C -0.619 175.972 176.600 -0.014 0.000 0.983 116 K CA -0.769 55.506 56.287 -0.020 0.000 0.873 116 K CB 2.412 34.898 32.500 -0.023 0.000 1.118 116 K HN 0.366 nan 8.250 nan 0.000 0.441 124 N N 1.252 119.958 118.700 0.010 0.000 2.487 124 N HA 0.805 5.543 4.740 -0.004 0.000 0.292 124 N C -0.432 175.095 175.510 0.028 0.000 1.108 124 N CA -0.875 52.196 53.050 0.034 0.000 0.956 124 N CB 1.573 40.092 38.487 0.053 0.000 1.176 124 N HN 0.744 nan 8.380 nan 0.000 0.484 125 A N 1.173 124.024 122.820 0.052 0.000 2.606 125 A HA 0.700 5.018 4.320 -0.004 0.000 0.293 125 A C -1.909 175.730 177.584 0.092 0.000 1.082 125 A CA -0.487 51.578 52.037 0.046 0.000 0.685 125 A CB 1.511 20.516 19.000 0.008 0.000 1.284 125 A HN 0.508 nan 8.150 nan 0.000 0.408 126 L N 0.993 122.274 121.223 0.097 0.000 2.464 126 L HA 0.832 5.170 4.340 -0.004 0.000 0.266 126 L C -1.271 175.646 176.870 0.079 0.000 0.965 126 L CA -0.069 54.860 54.840 0.148 0.000 0.833 126 L CB 2.086 44.307 42.059 0.269 0.000 1.296 126 L HN 1.000 nan 8.230 nan 0.000 0.405 127 H N 4.042 123.066 119.070 -0.077 0.000 2.865 127 H HA 0.751 5.305 4.556 -0.003 0.000 0.362 127 H C -1.806 173.392 175.328 -0.216 0.000 1.114 127 H CA -0.701 55.209 56.048 -0.230 0.000 1.208 127 H CB 1.399 31.046 29.762 -0.191 0.000 1.727 127 H HN 0.505 nan 8.280 nan 0.000 0.534 128 F N 2.399 121.780 119.950 -0.950 0.000 2.613 128 F HA 0.745 5.270 4.527 -0.002 0.000 0.310 128 F C -2.002 173.155 175.800 -1.073 0.000 1.085 128 F CA -1.175 56.193 58.000 -1.052 0.000 0.945 128 F CB 0.879 39.190 39.000 -1.150 0.000 1.298 128 F HN 0.295 nan 8.300 nan 0.000 0.455 129 V N 2.299 121.818 119.914 -0.660 0.000 2.623 129 V HA 0.487 4.605 4.120 -0.004 0.000 0.304 129 V C -1.295 174.493 176.094 -0.509 0.000 1.054 129 V CA -0.777 61.261 62.300 -0.436 0.000 0.882 129 V CB 1.660 33.327 31.823 -0.260 0.000 1.002 129 V HN 0.698 nan 8.190 nan 0.000 0.424 130 F N 3.246 123.157 119.950 -0.066 0.000 2.402 130 F HA 0.540 5.065 4.527 -0.004 0.000 0.355 130 F C 1.177 176.829 175.800 -0.246 0.000 1.123 130 F CA -0.430 57.406 58.000 -0.274 0.000 1.021 130 F CB 1.592 40.243 39.000 -0.581 0.000 1.160 130 F HN 0.416 nan 8.300 nan 0.000 0.451 131 N N 1.682 120.343 118.700 -0.065 0.000 2.250 131 N HA 0.031 4.769 4.740 -0.004 0.000 0.190 131 N C -0.391 175.106 175.510 -0.022 0.000 1.116 131 N CA 0.286 53.337 53.050 0.002 0.000 0.881 131 N CB 0.778 39.282 38.487 0.029 0.000 1.006 131 N HN 0.633 nan 8.380 nan 0.000 0.491 132 Q N -0.244 119.472 119.800 -0.140 0.000 2.289 132 Q HA 0.370 4.708 4.340 -0.004 0.000 0.270 132 Q C -1.788 174.098 176.000 -0.190 0.000 1.038 132 Q CA -0.464 55.309 55.803 -0.050 0.000 0.812 132 Q CB 1.443 30.199 28.738 0.030 0.000 1.300 132 Q HN -0.112 nan 8.270 nan 0.000 0.427 133 F N 1.200 121.236 119.950 0.144 0.000 2.415 133 F HA 0.474 4.998 4.527 -0.004 0.000 0.348 133 F C 0.371 176.214 175.800 0.072 0.000 1.119 133 F CA -0.570 57.487 58.000 0.096 0.000 1.069 133 F CB 1.854 40.875 39.000 0.036 0.000 1.124 133 F HN 0.347 nan 8.300 nan 0.000 0.472 134 S N 2.300 118.125 115.700 0.208 0.000 2.592 134 S HA 0.114 4.582 4.470 -0.004 0.000 0.271 134 S C 1.296 175.967 174.600 0.118 0.000 1.326 134 S CA -0.966 57.314 58.200 0.133 0.000 1.024 134 S CB 1.103 64.362 63.200 0.098 0.000 0.921 134 S HN 0.772 nan 8.310 nan 0.000 0.527 135 K N 0.737 121.186 120.400 0.081 0.000 2.147 135 K HA -0.113 4.205 4.320 -0.004 0.000 0.205 135 K C 0.095 176.722 176.600 0.044 0.000 1.049 135 K CA 1.657 57.978 56.287 0.057 0.000 0.936 135 K CB -0.146 32.380 32.500 0.042 0.000 0.722 135 K HN 0.540 nan 8.250 nan 0.000 0.446 136 D N 1.198 121.624 120.400 0.042 0.000 2.458 136 D HA 0.039 4.677 4.640 -0.004 0.000 0.258 136 D C -1.284 175.039 176.300 0.038 0.000 1.134 136 D CA -0.539 53.478 54.000 0.030 0.000 0.915 136 D CB 1.031 41.840 40.800 0.015 0.000 1.028 136 D HN 0.019 nan 8.370 nan 0.000 0.508 137 Q N 2.966 122.798 119.800 0.053 0.000 2.490 137 Q HA 0.206 4.544 4.340 -0.004 0.000 0.226 137 Q C 0.612 176.633 176.000 0.035 0.000 1.132 137 Q CA -0.101 55.748 55.803 0.077 0.000 0.928 137 Q CB 0.722 29.530 28.738 0.117 0.000 1.299 137 Q HN 0.360 nan 8.270 nan 0.000 0.528 138 K N 1.358 121.755 120.400 -0.004 0.000 2.283 138 K HA -0.103 4.215 4.320 -0.004 0.000 0.202 138 K C 0.060 176.549 176.600 -0.184 0.000 1.048 138 K CA 1.261 57.489 56.287 -0.097 0.000 0.948 138 K CB 0.418 32.839 32.500 -0.131 0.000 0.742 138 K HN 0.583 nan 8.250 nan 0.000 0.458 139 D N 0.214 120.570 120.400 -0.073 0.000 2.336 139 D HA 0.040 4.678 4.640 -0.004 0.000 0.228 139 D C 0.059 176.334 176.300 -0.041 0.000 1.120 139 D CA 0.065 53.987 54.000 -0.131 0.000 0.839 139 D CB -0.147 40.650 40.800 -0.006 0.000 0.932 139 D HN 0.027 nan 8.370 nan 0.000 0.509 140 L N 0.517 121.762 121.223 0.035 0.000 2.356 140 L HA 0.443 4.781 4.340 -0.004 0.000 0.277 140 L C -0.238 176.683 176.870 0.086 0.000 0.996 140 L CA -1.048 53.824 54.840 0.054 0.000 0.822 140 L CB 2.479 44.545 42.059 0.011 0.000 1.256 140 L HN -0.193 nan 8.230 nan 0.000 0.413 141 I N 4.689 125.298 120.570 0.065 0.000 2.294 141 I HA 0.164 4.332 4.170 -0.004 0.000 0.295 141 I C -0.141 175.980 176.117 0.007 0.000 1.098 141 I CA -0.027 61.289 61.300 0.028 0.000 1.277 141 I CB 0.322 38.289 38.000 -0.055 0.000 1.434 141 I HN 0.328 nan 8.210 nan 0.000 0.498 142 L N 7.405 128.629 121.223 0.002 0.000 2.290 142 L HA 0.373 4.711 4.340 -0.004 0.000 0.284 142 L C 0.022 176.876 176.870 -0.027 0.000 1.078 142 L CA -0.244 54.583 54.840 -0.022 0.000 0.815 142 L CB 0.502 42.544 42.059 -0.028 0.000 1.162 142 L HN 0.577 nan 8.230 nan 0.000 0.435 143 Q N 2.608 122.385 119.800 -0.038 0.000 2.365 143 Q HA 0.313 4.651 4.340 -0.004 0.000 0.269 143 Q C 0.942 176.908 176.000 -0.057 0.000 1.061 143 Q CA -0.684 55.092 55.803 -0.044 0.000 0.816 143 Q CB 2.312 31.025 28.738 -0.042 0.000 1.325 143 Q HN 0.741 nan 8.270 nan 0.000 0.446 144 G N 4.375 113.142 108.800 -0.055 0.000 2.561 144 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.289 144 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.289 144 G C -0.457 174.412 174.900 -0.052 0.000 1.169 144 G CA 0.018 45.084 45.100 -0.058 0.000 0.980 144 G HN 0.623 nan 8.290 nan 0.000 0.550 145 D N 2.163 122.529 120.400 -0.057 0.000 2.328 145 D HA 0.492 5.130 4.640 -0.004 0.000 0.221 145 D C 1.194 177.460 176.300 -0.056 0.000 1.072 145 D CA 0.907 54.877 54.000 -0.050 0.000 0.850 145 D CB 0.074 40.846 40.800 -0.047 0.000 0.922 145 D HN 0.808 nan 8.370 nan 0.000 0.516 146 A N 0.196 122.975 122.820 -0.067 0.000 2.316 146 A HA 0.621 4.939 4.320 -0.004 0.000 0.284 146 A C 0.173 177.720 177.584 -0.063 0.000 1.115 146 A CA 0.012 52.001 52.037 -0.080 0.000 0.812 146 A CB 0.661 19.599 19.000 -0.104 0.000 1.064 146 A HN 0.065 nan 8.150 nan 0.000 0.489 147 T N 0.805 115.323 114.554 -0.060 0.000 3.169 147 T HA 0.064 4.412 4.350 -0.004 0.000 0.430 147 T C -0.393 174.260 174.700 -0.079 0.000 0.768 147 T CA 0.109 62.175 62.100 -0.057 0.000 2.245 147 T CB -1.607 67.234 68.868 -0.044 0.000 1.727 147 T HN 1.751 nan 8.240 nan 0.000 0.730 148 T N 0.123 114.652 114.554 -0.041 0.000 2.926 148 T HA 0.930 5.278 4.350 -0.004 0.000 0.289 148 T C 0.862 175.586 174.700 0.039 0.000 1.054 148 T CA 0.355 62.446 62.100 -0.014 0.000 1.015 148 T CB 2.089 70.985 68.868 0.047 0.000 1.167 148 T HN 2.057 nan 8.240 nan 0.000 0.526 149 G N 0.170 109.025 108.800 0.093 0.000 2.645 149 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.246 149 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.246 149 G C 0.654 175.592 174.900 0.064 0.000 1.322 149 G CA 0.258 45.415 45.100 0.096 0.000 0.898 149 G HN 1.228 nan 8.290 nan 0.000 0.573 150 T N 0.151 114.739 114.554 0.056 0.000 3.081 150 T HA 0.120 4.467 4.350 -0.004 0.000 0.255 150 T C 1.828 176.571 174.700 0.071 0.000 1.113 150 T CA 1.666 63.803 62.100 0.061 0.000 1.082 150 T CB -0.447 68.447 68.868 0.044 0.000 0.939 150 T HN 0.719 nan 8.240 nan 0.000 0.506 151 D N 0.117 120.561 120.400 0.073 0.000 2.390 151 D HA 0.210 4.848 4.640 -0.004 0.000 0.235 151 D C 1.472 177.839 176.300 0.112 0.000 1.040 151 D CA 0.685 54.733 54.000 0.080 0.000 0.923 151 D CB -0.715 40.128 40.800 0.071 0.000 0.886 151 D HN 0.355 nan 8.370 nan 0.000 0.532 152 G N -0.575 108.309 108.800 0.139 0.000 2.159 152 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.256 152 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.256 152 G C -0.094 175.007 174.900 0.336 0.000 0.977 152 G CA -0.049 45.172 45.100 0.201 0.000 0.652 152 G HN 0.395 nan 8.290 nan 0.000 0.531 153 N N -0.648 118.203 118.700 0.252 0.000 2.432 153 N HA 0.715 5.452 4.740 -0.004 0.000 0.292 153 N C -0.603 174.875 175.510 -0.053 0.000 1.193 153 N CA -0.723 52.448 53.050 0.201 0.000 0.878 153 N CB 1.802 40.355 38.487 0.110 0.000 1.252 153 N HN 0.375 nan 8.380 nan 0.000 0.520 154 L N 0.604 121.558 121.223 -0.448 0.000 2.287 154 L HA 0.441 4.779 4.340 -0.004 0.000 0.287 154 L C -0.535 176.152 176.870 -0.305 0.000 1.022 154 L CA -0.113 54.353 54.840 -0.623 0.000 0.814 154 L CB 0.811 42.058 42.059 -1.353 0.000 1.217 154 L HN 0.301 nan 8.230 nan 0.000 0.420 155 E N 5.932 126.019 120.200 -0.188 0.000 2.070 155 E HA 0.197 4.545 4.350 -0.004 0.000 0.261 155 E C 0.838 177.369 176.600 -0.115 0.000 0.926 155 E CA -0.110 56.227 56.400 -0.105 0.000 0.760 155 E CB 1.355 31.021 29.700 -0.056 0.000 1.133 155 E HN 0.809 nan 8.360 nan 0.000 0.420 156 L N 1.596 122.744 121.223 -0.124 0.000 2.131 156 L HA -0.113 4.225 4.340 -0.004 0.000 0.210 156 L C 1.025 177.841 176.870 -0.089 0.000 1.092 156 L CA 0.713 55.476 54.840 -0.127 0.000 0.759 156 L CB -0.153 41.817 42.059 -0.148 0.000 0.903 156 L HN 0.058 nan 8.230 nan 0.000 0.435 157 T N -4.741 109.777 114.554 -0.061 0.000 2.804 157 T HA 0.314 4.662 4.350 -0.004 0.000 0.290 157 T C -0.475 174.208 174.700 -0.029 0.000 1.099 157 T CA -1.154 60.919 62.100 -0.045 0.000 1.011 157 T CB 1.468 70.315 68.868 -0.035 0.000 1.291 157 T HN -0.608 nan 8.240 nan 0.000 0.523 158 R N 1.125 121.612 120.500 -0.022 0.000 2.338 158 R HA 0.672 5.010 4.340 -0.004 0.000 0.317 158 R C -0.826 175.469 176.300 -0.009 0.000 0.968 158 R CA -0.606 55.481 56.100 -0.020 0.000 0.849 158 R CB 1.028 31.315 30.300 -0.021 0.000 1.128 158 R HN 0.757 nan 8.270 nan 0.000 0.448 159 V N 0.071 119.982 119.914 -0.004 0.000 2.735 159 V HA 0.735 4.853 4.120 -0.004 0.000 0.310 159 V C -0.310 175.787 176.094 0.005 0.000 1.061 159 V CA -1.000 61.303 62.300 0.005 0.000 0.913 159 V CB 2.052 33.883 31.823 0.013 0.000 1.005 159 V HN 0.764 nan 8.190 nan 0.000 0.428 160 S N 1.166 116.871 115.700 0.008 0.000 2.707 160 S HA 0.660 5.128 4.470 -0.004 0.000 0.303 160 S C 0.055 174.661 174.600 0.010 0.000 1.132 160 S CA 0.151 58.355 58.200 0.007 0.000 1.046 160 S CB 1.627 64.829 63.200 0.003 0.000 1.004 160 S HN 1.382 nan 8.310 nan 0.000 0.483 161 S N 2.507 118.215 115.700 0.012 0.000 2.744 161 S HA 0.076 4.544 4.470 -0.004 0.000 0.265 161 S C 0.863 175.473 174.600 0.016 0.000 1.065 161 S CA 0.240 58.448 58.200 0.013 0.000 1.191 161 S CB -0.484 62.722 63.200 0.011 0.000 1.150 161 S HN 0.880 nan 8.310 nan 0.000 0.646 162 N N 1.079 119.788 118.700 0.016 0.000 2.485 162 N HA 0.294 5.032 4.740 -0.004 0.000 0.199 162 N C 1.097 176.620 175.510 0.022 0.000 1.236 162 N CA 0.790 53.851 53.050 0.018 0.000 0.852 162 N CB -0.167 38.330 38.487 0.016 0.000 1.018 162 N HN 0.432 nan 8.380 nan 0.000 0.457 163 G N -0.793 108.021 108.800 0.023 0.000 2.132 163 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.234 163 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.234 163 G C -0.065 174.851 174.900 0.028 0.000 0.989 163 G CA 0.129 45.246 45.100 0.028 0.000 0.676 163 G HN 0.633 nan 8.290 nan 0.000 0.522 164 S N 2.074 117.787 115.700 0.022 0.000 2.448 164 S HA 0.604 5.072 4.470 -0.004 0.000 0.279 164 S C -1.343 173.269 174.600 0.020 0.000 1.195 164 S CA -0.785 57.428 58.200 0.022 0.000 1.051 164 S CB 1.205 64.416 63.200 0.017 0.000 0.948 164 S HN 0.327 nan 8.310 nan 0.000 0.493 165 P HA 0.118 nan 4.420 nan 0.000 0.272 165 P C -0.980 176.328 177.300 0.014 0.000 1.223 165 P CA -0.334 62.781 63.100 0.024 0.000 0.784 165 P CB 0.496 32.219 31.700 0.038 0.000 0.923 166 Q N 0.927 120.731 119.800 0.005 0.000 2.274 166 Q HA 0.513 4.851 4.340 -0.004 0.000 0.260 166 Q C 0.098 176.091 176.000 -0.011 0.000 0.974 166 Q CA -0.832 54.967 55.803 -0.006 0.000 0.876 166 Q CB 1.390 30.120 28.738 -0.012 0.000 1.297 166 Q HN 0.590 nan 8.270 nan 0.000 0.446 167 G N 0.615 109.401 108.800 -0.022 0.000 2.634 167 G HA2 0.157 4.115 3.960 -0.004 0.000 0.255 167 G HA3 0.157 4.115 3.960 -0.004 0.000 0.255 167 G C 0.001 174.876 174.900 -0.043 0.000 1.205 167 G CA 0.108 45.185 45.100 -0.038 0.000 0.884 167 G HN 0.785 nan 8.290 nan 0.000 0.549 168 S N -1.910 113.759 115.700 -0.053 0.000 3.521 168 S HA -0.196 4.272 4.470 -0.004 0.000 0.362 168 S C 0.563 175.136 174.600 -0.044 0.000 1.044 168 S CA 0.967 59.136 58.200 -0.052 0.000 1.091 168 S CB -1.167 62.001 63.200 -0.053 0.000 0.908 168 S HN 1.151 nan 8.310 nan 0.000 0.473 169 S N 0.241 115.916 115.700 -0.041 0.000 2.451 169 S HA 0.746 5.214 4.470 -0.004 0.000 0.301 169 S C -0.558 174.012 174.600 -0.050 0.000 1.116 169 S CA -0.197 57.978 58.200 -0.041 0.000 1.093 169 S CB 1.847 65.027 63.200 -0.034 0.000 1.017 169 S HN 0.653 nan 8.310 nan 0.000 0.482 170 V N 4.310 124.188 119.914 -0.059 0.000 2.638 170 V HA 0.924 5.042 4.120 -0.004 0.000 0.306 170 V C -0.086 175.958 176.094 -0.084 0.000 1.052 170 V CA 0.072 62.326 62.300 -0.076 0.000 0.885 170 V CB 1.548 33.320 31.823 -0.085 0.000 0.999 170 V HN 1.054 nan 8.190 nan 0.000 0.424 171 G N 8.472 117.213 108.800 -0.099 0.000 2.733 171 G HA2 0.488 4.446 3.960 -0.004 0.000 0.289 171 G HA3 0.488 4.446 3.960 -0.004 0.000 0.289 171 G C -2.681 172.147 174.900 -0.120 0.000 1.473 171 G CA -0.256 44.784 45.100 -0.100 0.000 1.123 171 G HN 0.250 nan 8.290 nan 0.000 0.544 172 R N 0.248 120.684 120.500 -0.106 0.000 2.875 172 R HA 0.379 nan 4.340 nan 0.000 0.251 172 R C -0.015 176.252 176.300 -0.055 0.000 1.123 172 R CA -0.803 55.251 56.100 -0.077 0.000 1.064 172 R CB 2.563 32.864 30.300 0.002 0.000 1.205 172 R HN 0.201 8.418 8.270 -0.089 0.000 0.503 173 A N 1.952 124.728 122.820 -0.073 0.000 2.319 173 A HA 0.632 4.950 4.320 -0.004 0.000 0.310 173 A C -1.311 176.259 177.584 -0.024 0.000 1.152 173 A CA -0.525 51.472 52.037 -0.066 0.000 0.783 173 A CB 0.490 19.409 19.000 -0.134 0.000 1.184 173 A HN 0.344 nan 8.150 nan 0.000 0.474 174 L N 2.169 123.420 121.223 0.047 0.000 2.346 174 L HA 0.516 4.854 4.340 -0.004 0.000 0.276 174 L C -0.103 176.873 176.870 0.176 0.000 1.006 174 L CA -0.408 54.472 54.840 0.067 0.000 0.817 174 L CB 1.291 43.337 42.059 -0.022 0.000 1.272 174 L HN 0.692 nan 8.230 nan 0.000 0.421 175 F N 1.353 121.375 119.950 0.121 0.000 2.607 175 F HA -0.070 4.455 4.527 -0.002 0.000 0.374 175 F C 1.096 176.892 175.800 -0.007 0.000 1.104 175 F CA 0.263 58.215 58.000 -0.080 0.000 1.296 175 F CB 0.398 39.146 39.000 -0.419 0.000 1.085 175 F HN 0.512 nan 8.300 nan 0.000 0.584 176 Y N 4.643 124.388 120.300 -0.925 0.000 2.242 176 Y HA 0.131 4.679 4.550 -0.004 0.000 0.291 176 Y C 1.170 176.818 175.900 -0.420 0.000 1.137 176 Y CA 1.055 58.823 58.100 -0.554 0.000 1.181 176 Y CB -0.476 37.668 38.460 -0.527 0.000 0.989 176 Y HN 0.570 nan 8.280 nan 0.000 0.527 177 A N 1.656 124.239 122.820 -0.396 0.000 2.401 177 A HA 0.366 4.684 4.320 -0.004 0.000 0.259 177 A C -2.429 175.252 177.584 0.162 0.000 1.103 177 A CA -1.444 50.603 52.037 0.017 0.000 0.789 177 A CB -0.459 18.699 19.000 0.264 0.000 1.035 177 A HN 0.191 nan 8.150 nan 0.000 0.491 178 P HA 0.290 nan 4.420 nan 0.000 0.269 178 P C -0.822 176.772 177.300 0.489 0.000 1.215 178 P CA -0.094 63.165 63.100 0.265 0.000 0.780 178 P CB 0.649 32.459 31.700 0.183 0.000 0.898 179 V N 1.969 122.151 119.914 0.447 0.000 2.487 179 V HA 0.197 4.314 4.120 -0.004 0.000 0.298 179 V C -0.022 176.082 176.094 0.017 0.000 1.028 179 V CA -0.505 61.977 62.300 0.304 0.000 0.860 179 V CB 1.166 33.128 31.823 0.232 0.000 0.991 179 V HN 0.581 nan 8.190 nan 0.000 0.427 180 H N 3.876 122.613 119.070 -0.556 0.000 2.969 180 H HA 0.275 4.829 4.556 -0.003 0.000 0.269 180 H C 0.689 175.747 175.328 -0.450 0.000 1.223 180 H CA -0.385 54.981 56.048 -1.137 0.000 1.400 180 H CB 0.930 29.865 29.762 -1.379 0.000 1.500 180 H HN 0.675 nan 8.280 nan 0.000 0.486 181 I N 6.068 126.549 120.570 -0.148 0.000 3.228 181 I HA 0.047 4.215 4.170 -0.004 0.000 0.279 181 I C -0.246 175.995 176.117 0.206 0.000 1.221 181 I CA 0.133 61.486 61.300 0.088 0.000 1.458 181 I CB 0.225 38.313 38.000 0.148 0.000 1.105 181 I HN 0.527 nan 8.210 nan 0.000 0.445 182 W N -0.227 121.028 121.300 -0.075 0.000 3.042 182 W HA 0.638 5.296 4.660 -0.004 0.000 0.342 182 W C -1.189 175.190 176.519 -0.232 0.000 1.240 182 W CA -0.721 56.574 57.345 -0.084 0.000 1.166 182 W CB 0.697 30.177 29.460 0.035 0.000 1.469 182 W HN -0.277 nan 8.180 nan 0.000 0.579 183 E N 0.529 120.713 120.200 -0.026 0.000 2.343 183 E HA 0.199 4.547 4.350 -0.004 0.000 0.278 183 E C 0.108 176.841 176.600 0.223 0.000 0.910 183 E CA -0.366 55.915 56.400 -0.199 0.000 0.757 183 E CB 3.034 32.507 29.700 -0.378 0.000 1.218 183 E HN 0.443 nan 8.360 nan 0.000 0.435 184 S N 1.329 117.164 115.700 0.226 0.000 2.380 184 S HA -0.190 4.278 4.470 -0.004 0.000 0.229 184 S C 1.459 176.166 174.600 0.178 0.000 1.043 184 S CA 2.350 60.738 58.200 0.314 0.000 1.038 184 S CB -0.068 63.270 63.200 0.230 0.000 0.872 184 S HN 0.522 nan 8.310 nan 0.000 0.456 185 S N -0.102 115.660 115.700 0.103 0.000 2.572 185 S HA 0.592 5.060 4.470 -0.004 0.000 0.228 185 S C 0.260 174.885 174.600 0.042 0.000 0.963 185 S CA 0.047 58.285 58.200 0.064 0.000 0.939 185 S CB 0.212 63.441 63.200 0.048 0.000 0.804 185 S HN 0.500 nan 8.310 nan 0.000 0.480 186 A N 1.104 123.953 122.820 0.049 0.000 2.409 186 A HA 0.581 4.899 4.320 -0.004 0.000 0.267 186 A C 1.153 178.761 177.584 0.040 0.000 1.127 186 A CA -0.244 51.810 52.037 0.028 0.000 0.795 186 A CB 0.652 19.671 19.000 0.030 0.000 1.061 186 A HN 0.792 nan 8.150 nan 0.000 0.502 187 V N 3.605 123.529 119.914 0.017 0.000 2.649 187 V HA 0.093 4.211 4.120 -0.004 0.000 0.248 187 V C 0.380 176.473 176.094 -0.002 0.000 1.054 187 V CA 1.678 63.982 62.300 0.008 0.000 1.073 187 V CB -0.065 31.757 31.823 -0.002 0.000 0.699 187 V HN 0.579 nan 8.190 nan 0.000 0.463 188 V N 1.065 120.977 119.914 -0.003 0.000 2.525 188 V HA 0.836 4.954 4.120 -0.004 0.000 0.299 188 V C -0.198 175.906 176.094 0.016 0.000 1.034 188 V CA -0.057 62.234 62.300 -0.015 0.000 0.863 188 V CB 1.076 32.875 31.823 -0.041 0.000 0.999 188 V HN 0.361 nan 8.190 nan 0.000 0.423 189 A N 3.373 126.226 122.820 0.055 0.000 2.842 189 A HA 0.766 5.084 4.320 -0.004 0.000 0.339 189 A C 0.135 177.840 177.584 0.203 0.000 1.177 189 A CA -0.227 51.896 52.037 0.144 0.000 0.797 189 A CB 0.599 19.744 19.000 0.243 0.000 1.094 189 A HN 0.986 nan 8.150 nan 0.000 0.474 190 S N 0.735 116.504 115.700 0.115 0.000 2.664 190 S HA 0.958 5.426 4.470 -0.004 0.000 0.304 190 S C -0.459 174.249 174.600 0.180 0.000 1.099 190 S CA -0.649 57.583 58.200 0.053 0.000 1.003 190 S CB 1.451 64.583 63.200 -0.113 0.000 1.092 190 S HN 1.392 nan 8.310 nan 0.000 0.525 191 F N -1.244 118.757 119.950 0.086 0.000 2.654 191 F HA 0.830 5.355 4.527 -0.003 0.000 0.308 191 F C -1.853 173.901 175.800 -0.076 0.000 1.108 191 F CA -1.117 56.832 58.000 -0.085 0.000 0.957 191 F CB 0.763 39.777 39.000 0.024 0.000 1.309 191 F HN 0.612 nan 8.300 nan 0.000 0.446 192 D N 0.919 121.290 120.400 -0.048 0.000 2.547 192 D HA 0.796 5.434 4.640 -0.004 0.000 0.231 192 D C -1.333 174.945 176.300 -0.037 0.000 1.099 192 D CA -0.920 53.072 54.000 -0.013 0.000 0.901 192 D CB 2.155 42.910 40.800 -0.075 0.000 1.478 192 D HN 0.936 nan 8.370 nan 0.000 0.471 193 A N 0.449 123.278 122.820 0.016 0.000 2.515 193 A HA 0.821 5.139 4.320 -0.004 0.000 0.298 193 A C -1.019 176.604 177.584 0.064 0.000 1.059 193 A CA -0.669 51.374 52.037 0.010 0.000 0.698 193 A CB 1.911 20.661 19.000 -0.417 0.000 1.289 193 A HN 0.454 nan 8.150 nan 0.000 0.404 194 T N 1.658 116.324 114.554 0.187 0.000 2.916 194 T HA 0.696 5.044 4.350 -0.004 0.000 0.298 194 T C -1.063 173.878 174.700 0.403 0.000 1.031 194 T CA -0.173 61.990 62.100 0.104 0.000 0.993 194 T CB 0.804 69.692 68.868 0.034 0.000 1.045 194 T HN 1.056 nan 8.240 nan 0.000 0.454 195 F N -0.301 119.750 119.950 0.168 0.000 2.601 195 F HA 0.834 5.361 4.527 -0.001 0.000 0.309 195 F C -0.190 175.741 175.800 0.218 0.000 1.089 195 F CA -1.106 57.069 58.000 0.292 0.000 0.940 195 F CB 1.184 40.345 39.000 0.269 0.000 1.273 195 F HN 0.544 nan 8.300 nan 0.000 0.450 196 T N 0.588 115.366 114.554 0.374 0.000 2.888 196 T HA 0.849 5.197 4.350 -0.004 0.000 0.284 196 T C -1.005 173.914 174.700 0.365 0.000 1.017 196 T CA -0.600 61.596 62.100 0.160 0.000 1.022 196 T CB 1.781 70.679 68.868 0.050 0.000 1.013 196 T HN 1.010 nan 8.240 nan 0.000 0.465 197 F N 0.003 120.049 119.950 0.159 0.000 2.645 197 F HA 0.798 5.323 4.527 -0.003 0.000 0.310 197 F C -1.978 173.932 175.800 0.184 0.000 1.102 197 F CA -1.777 56.354 58.000 0.217 0.000 0.952 197 F CB 1.649 40.839 39.000 0.317 0.000 1.326 197 F HN 0.697 nan 8.300 nan 0.000 0.456 198 L N 3.406 124.826 121.223 0.328 0.000 2.406 198 L HA 0.607 4.944 4.340 -0.004 0.000 0.270 198 L C -1.528 175.551 176.870 0.348 0.000 0.982 198 L CA -0.534 54.459 54.840 0.256 0.000 0.843 198 L CB 1.356 43.506 42.059 0.152 0.000 1.225 198 L HN 0.705 nan 8.230 nan 0.000 0.412 199 I N 4.995 125.824 120.570 0.431 0.000 2.330 199 I HA 0.381 4.549 4.170 -0.004 0.000 0.289 199 I C -0.347 175.894 176.117 0.207 0.000 1.001 199 I CA -0.359 61.142 61.300 0.335 0.000 1.193 199 I CB 1.499 39.746 38.000 0.413 0.000 1.345 199 I HN 0.479 nan 8.210 nan 0.000 0.461 200 K N 4.173 124.658 120.400 0.142 0.000 2.378 200 K HA 0.700 5.018 4.320 -0.004 0.000 0.252 200 K C -1.175 175.468 176.600 0.072 0.000 0.931 200 K CA -0.431 55.909 56.287 0.089 0.000 0.794 200 K CB 2.042 34.586 32.500 0.073 0.000 1.181 200 K HN 0.521 nan 8.250 nan 0.000 0.425 201 S N 0.582 116.310 115.700 0.047 0.000 2.537 201 S HA 0.337 4.805 4.470 -0.004 0.000 0.270 201 S C -0.538 174.078 174.600 0.027 0.000 1.142 201 S CA -0.593 57.634 58.200 0.045 0.000 0.870 201 S CB 1.443 64.674 63.200 0.051 0.000 1.112 201 S HN 0.654 nan 8.310 nan 0.000 0.466 202 S N 1.382 117.103 115.700 0.035 0.000 2.666 202 S HA 0.317 4.785 4.470 -0.004 0.000 0.239 202 S C -0.003 174.622 174.600 0.042 0.000 1.031 202 S CA -0.395 57.820 58.200 0.026 0.000 1.015 202 S CB -0.128 63.087 63.200 0.025 0.000 0.981 202 S HN 0.616 nan 8.310 nan 0.000 0.547 203 D N 2.529 122.970 120.400 0.070 0.000 2.352 203 D HA 0.303 4.941 4.640 -0.004 0.000 0.238 203 D C 1.160 177.520 176.300 0.099 0.000 1.286 203 D CA 0.152 54.228 54.000 0.126 0.000 0.923 203 D CB 0.567 41.490 40.800 0.206 0.000 1.146 203 D HN 0.057 nan 8.370 nan 0.000 0.471 204 S N -0.812 114.988 115.700 0.166 0.000 2.345 204 S HA -0.108 4.359 4.470 -0.004 0.000 0.220 204 S C 0.793 175.379 174.600 -0.024 0.000 1.031 204 S CA 0.844 59.101 58.200 0.096 0.000 0.996 204 S CB -0.233 63.096 63.200 0.215 0.000 0.882 204 S HN 0.430 nan 8.310 nan 0.000 0.445 205 H N 1.792 120.696 119.070 -0.276 0.000 2.511 205 H HA 0.261 4.815 4.556 -0.003 0.000 0.346 205 H C -2.522 172.765 175.328 -0.068 0.000 1.128 205 H CA -1.771 54.140 56.048 -0.227 0.000 1.342 205 H CB 0.858 30.429 29.762 -0.319 0.000 1.470 205 H HN 0.156 nan 8.280 nan 0.000 0.546 206 P HA 0.269 nan 4.420 nan 0.000 0.275 206 P C -1.326 176.148 177.300 0.290 0.000 1.228 206 P CA -0.279 62.920 63.100 0.166 0.000 0.786 206 P CB 1.159 32.914 31.700 0.090 0.000 0.927 207 A N 1.788 124.726 122.820 0.198 0.000 2.605 207 A HA 0.472 4.790 4.320 -0.004 0.000 0.294 207 A C -0.506 177.136 177.584 0.097 0.000 1.062 207 A CA -0.390 51.741 52.037 0.157 0.000 0.682 207 A CB 0.701 19.684 19.000 -0.028 0.000 1.278 207 A HN 0.385 nan 8.150 nan 0.000 0.410 208 D N -0.455 119.993 120.400 0.079 0.000 2.454 208 D HA 0.453 5.091 4.640 -0.004 0.000 0.214 208 D C 0.628 177.000 176.300 0.120 0.000 1.088 208 D CA 1.431 55.493 54.000 0.103 0.000 0.855 208 D CB 1.028 41.860 40.800 0.053 0.000 1.025 208 D HN 1.374 nan 8.370 nan 0.000 0.502 209 G N 0.047 108.906 108.800 0.099 0.000 2.347 209 G HA2 0.102 4.060 3.960 -0.004 0.000 0.477 209 G HA3 0.102 4.060 3.960 -0.004 0.000 0.477 209 G C -1.629 173.280 174.900 0.016 0.000 1.349 209 G CA -1.014 44.140 45.100 0.091 0.000 1.000 209 G HN 0.027 nan 8.290 nan 0.000 0.605 210 I N 0.551 121.105 120.570 -0.027 0.000 2.509 210 I HA 0.701 4.869 4.170 -0.004 0.000 0.293 210 I C 0.445 176.507 176.117 -0.093 0.000 1.020 210 I CA -0.932 60.304 61.300 -0.106 0.000 1.088 210 I CB 2.063 39.971 38.000 -0.154 0.000 1.267 210 I HN 1.013 nan 8.210 nan 0.000 0.430 211 A N 5.331 128.079 122.820 -0.121 0.000 2.386 211 A HA 0.693 5.011 4.320 -0.004 0.000 0.311 211 A C -1.213 176.339 177.584 -0.053 0.000 1.068 211 A CA -0.440 51.582 52.037 -0.025 0.000 0.743 211 A CB 1.255 20.247 19.000 -0.013 0.000 1.258 211 A HN 0.598 nan 8.150 nan 0.000 0.429 212 F N 3.118 123.044 119.950 -0.041 0.000 2.396 212 F HA 0.690 5.217 4.527 -0.001 0.000 0.343 212 F C -0.692 175.212 175.800 0.172 0.000 1.104 212 F CA -0.892 57.098 58.000 -0.016 0.000 1.161 212 F CB 0.588 39.697 39.000 0.181 0.000 1.146 212 F HN 0.571 nan 8.300 nan 0.000 0.522 213 F N 5.692 125.037 119.950 -1.008 0.000 2.626 213 F HA 0.787 5.312 4.527 -0.004 0.000 0.311 213 F C -2.000 173.306 175.800 -0.823 0.000 1.088 213 F CA -1.665 55.904 58.000 -0.720 0.000 0.949 213 F CB 1.192 39.935 39.000 -0.429 0.000 1.322 213 F HN 0.271 nan 8.300 nan 0.000 0.461 214 I N 2.745 123.089 120.570 -0.376 0.000 2.498 214 I HA 0.637 4.805 4.170 -0.004 0.000 0.290 214 I C -0.775 175.310 176.117 -0.053 0.000 1.032 214 I CA -0.593 60.501 61.300 -0.345 0.000 1.073 214 I CB 2.069 39.907 38.000 -0.270 0.000 1.251 214 I HN 0.928 nan 8.210 nan 0.000 0.426 215 S N 4.141 119.817 115.700 -0.040 0.000 2.671 215 S HA 0.468 4.936 4.470 -0.004 0.000 0.277 215 S C -0.868 173.759 174.600 0.045 0.000 1.165 215 S CA -1.098 57.144 58.200 0.070 0.000 0.822 215 S CB 1.813 65.135 63.200 0.203 0.000 1.150 215 S HN 0.672 nan 8.310 nan 0.000 0.479 216 N N 1.032 119.765 118.700 0.056 0.000 2.344 216 N HA 0.014 4.752 4.740 -0.004 0.000 0.236 216 N C 1.237 176.768 175.510 0.035 0.000 1.279 216 N CA -0.208 52.875 53.050 0.055 0.000 0.882 216 N CB 0.401 38.917 38.487 0.048 0.000 1.110 216 N HN 0.097 nan 8.380 nan 0.000 0.436 217 I N 0.044 120.634 120.570 0.033 0.000 2.335 217 I HA -0.235 3.933 4.170 -0.004 0.000 0.251 217 I C 1.228 177.324 176.117 -0.035 0.000 1.129 217 I CA 1.086 62.386 61.300 0.001 0.000 1.402 217 I CB 0.078 38.075 38.000 -0.005 0.000 1.069 217 I HN 0.199 nan 8.210 nan 0.000 0.424 218 D N -0.125 120.258 120.400 -0.028 0.000 2.369 218 D HA -0.020 4.617 4.640 -0.004 0.000 0.211 218 D C 0.994 177.276 176.300 -0.029 0.000 1.077 218 D CA -0.081 53.894 54.000 -0.042 0.000 0.842 218 D CB -0.144 40.632 40.800 -0.039 0.000 0.947 218 D HN 0.032 nan 8.370 nan 0.000 0.509 219 S N 1.275 116.969 115.700 -0.010 0.000 2.626 219 S HA -0.042 4.426 4.470 -0.004 0.000 0.303 219 S C 0.728 175.315 174.600 -0.021 0.000 1.256 219 S CA -0.127 58.070 58.200 -0.005 0.000 1.069 219 S CB 0.493 63.721 63.200 0.047 0.000 0.807 219 S HN -0.080 nan 8.310 nan 0.000 0.500 220 S N 3.594 119.262 115.700 -0.052 0.000 2.638 220 S HA 0.358 4.826 4.470 -0.004 0.000 0.302 220 S C 0.411 174.945 174.600 -0.111 0.000 1.096 220 S CA -0.658 57.502 58.200 -0.067 0.000 0.953 220 S CB 0.770 63.936 63.200 -0.058 0.000 1.107 220 S HN 0.026 nan 8.310 nan 0.000 0.503 221 I N 3.828 124.326 120.570 -0.118 0.000 2.742 221 I HA 0.120 4.288 4.170 -0.004 0.000 0.287 221 I C -1.920 174.129 176.117 -0.114 0.000 1.186 221 I CA -0.916 60.295 61.300 -0.148 0.000 1.417 221 I CB 0.285 38.207 38.000 -0.129 0.000 1.377 221 I HN 0.114 nan 8.210 nan 0.000 0.556 222 P HA 0.057 nan 4.420 nan 0.000 0.275 222 P C -0.318 176.944 177.300 -0.063 0.000 1.228 222 P CA -0.374 62.677 63.100 -0.081 0.000 0.786 222 P CB 0.729 32.385 31.700 -0.074 0.000 0.927 223 S N 2.070 117.743 115.700 -0.045 0.000 2.544 223 S HA 0.311 4.779 4.470 -0.004 0.000 0.290 223 S C 1.017 175.599 174.600 -0.032 0.000 1.276 223 S CA 0.921 59.099 58.200 -0.037 0.000 1.075 223 S CB -1.307 61.877 63.200 -0.028 0.000 0.849 223 S HN 0.902 nan 8.310 nan 0.000 0.494 224 G N 3.578 112.357 108.800 -0.034 0.000 2.370 224 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.295 224 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.295 224 G C 0.317 175.202 174.900 -0.025 0.000 1.045 224 G CA 0.376 45.459 45.100 -0.029 0.000 1.199 224 G HN 1.483 nan 8.290 nan 0.000 0.513 225 S N -1.476 114.201 115.700 -0.038 0.000 2.846 225 S HA 0.436 4.904 4.470 -0.004 0.000 0.249 225 S C 1.075 175.647 174.600 -0.048 0.000 1.028 225 S CA 0.789 58.967 58.200 -0.037 0.000 1.043 225 S CB 0.308 63.467 63.200 -0.068 0.000 0.990 225 S HN 1.657 nan 8.310 nan 0.000 0.564 226 T N -0.502 114.025 114.554 -0.046 0.000 2.640 226 T HA 0.557 4.905 4.350 -0.004 0.000 0.316 226 T C 1.361 176.042 174.700 -0.031 0.000 1.036 226 T CA 0.362 62.435 62.100 -0.045 0.000 1.009 226 T CB -0.406 68.434 68.868 -0.047 0.000 1.017 226 T HN 1.531 nan 8.240 nan 0.000 0.530 227 G N 1.525 110.305 108.800 -0.034 0.000 2.550 227 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.277 227 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.277 227 G C 0.763 175.667 174.900 0.007 0.000 1.190 227 G CA 0.741 45.824 45.100 -0.028 0.000 0.971 227 G HN 1.234 nan 8.290 nan 0.000 0.559 228 R N 0.732 121.251 120.500 0.032 0.000 2.280 228 R HA 0.196 4.534 4.340 -0.004 0.000 0.207 228 R C 2.175 178.523 176.300 0.079 0.000 1.043 228 R CA 1.579 57.725 56.100 0.077 0.000 1.006 228 R CB -0.315 30.042 30.300 0.095 0.000 0.885 228 R HN 0.505 nan 8.270 nan 0.000 0.467 229 L N 1.025 122.287 121.223 0.065 0.000 2.591 229 L HA 0.175 4.513 4.340 -0.004 0.000 0.228 229 L C 0.761 177.692 176.870 0.102 0.000 1.133 229 L CA 0.021 54.932 54.840 0.118 0.000 0.880 229 L CB -0.183 41.934 42.059 0.097 0.000 1.033 229 L HN 0.190 nan 8.230 nan 0.000 0.450 230 L N -0.381 120.860 121.223 0.029 0.000 4.179 230 L HA -0.294 4.043 4.340 -0.004 0.000 0.418 230 L C 0.814 177.592 176.870 -0.153 0.000 1.168 230 L CA -0.679 54.140 54.840 -0.035 0.000 0.972 230 L CB -1.225 40.840 42.059 0.009 0.000 2.005 230 L HN 0.203 nan 8.230 nan 0.000 0.935 231 G N -0.596 108.110 108.800 -0.157 0.000 2.166 231 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.260 231 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.260 231 G C -0.022 174.640 174.900 -0.397 0.000 0.986 231 G CA -0.061 44.894 45.100 -0.241 0.000 0.683 231 G HN 0.356 nan 8.290 nan 0.000 0.527 232 L N -1.306 119.659 121.223 -0.431 0.000 2.467 232 L HA 0.352 4.690 4.340 -0.004 0.000 0.213 232 L C -0.277 176.075 176.870 -0.864 0.000 1.053 232 L CA -0.124 54.221 54.840 -0.824 0.000 0.847 232 L CB 0.298 41.716 42.059 -1.069 0.000 1.075 232 L HN -0.329 nan 8.230 nan 0.000 0.479 233 F N -1.076 118.790 119.950 -0.140 0.000 2.563 233 F HA 0.432 4.957 4.527 -0.004 0.000 0.316 233 F C -1.406 174.349 175.800 -0.074 0.000 1.076 233 F CA -1.843 56.102 58.000 -0.091 0.000 0.921 233 F CB 1.356 40.315 39.000 -0.068 0.000 1.209 233 F HN -0.755 nan 8.300 nan 0.000 0.462 234 P HA 0.008 nan 4.420 nan 0.000 0.224 234 P C -0.685 176.646 177.300 0.051 0.000 1.157 234 P CA 1.173 64.305 63.100 0.054 0.000 0.799 234 P CB 0.315 32.038 31.700 0.039 0.000 0.809 235 D N -2.090 118.352 120.400 0.070 0.000 2.677 235 D HA 0.454 5.092 4.640 -0.004 0.000 0.298 235 D C -0.676 175.624 176.300 -0.000 0.000 1.250 235 D CA -0.999 53.018 54.000 0.027 0.000 0.888 235 D CB 0.011 40.817 40.800 0.010 0.000 1.397 235 D HN -0.142 nan 8.370 nan 0.000 0.461 236 A N -0.050 122.749 122.820 -0.035 0.000 2.610 236 A HA 0.276 4.594 4.320 -0.004 0.000 0.286 236 A C 0.009 177.532 177.584 -0.102 0.000 1.306 236 A CA -0.518 51.469 52.037 -0.082 0.000 0.942 236 A CB -0.912 18.057 19.000 -0.052 0.000 1.112 236 A HN 0.387 nan 8.150 nan 0.000 0.527 237 N N 0.000 118.646 118.700 -0.089 0.000 1.763 237 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 237 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667