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 1enq_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS XXXXPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 D N 1.158 121.558 120.400 -0.000 0.000 2.339 2 D HA 0.497 5.135 4.640 -0.003 0.000 0.245 2 D C -0.105 176.213 176.300 0.030 0.000 1.115 2 D CA 0.609 54.609 54.000 -0.000 0.000 0.917 2 D CB 0.906 41.677 40.800 -0.047 0.000 1.192 2 D HN 0.393 nan 8.370 nan 0.000 0.428 3 T N 1.828 116.411 114.554 0.048 0.000 2.806 3 T HA 0.458 4.806 4.350 -0.003 0.000 0.290 3 T C 0.065 174.807 174.700 0.069 0.000 0.966 3 T CA -0.467 61.679 62.100 0.076 0.000 1.060 3 T CB 0.572 69.495 68.868 0.092 0.000 0.927 3 T HN 0.118 nan 8.240 nan 0.000 0.485 4 I N 3.490 124.115 120.570 0.092 0.000 2.569 4 I HA 0.415 4.584 4.170 -0.003 0.000 0.290 4 I C -0.679 175.519 176.117 0.135 0.000 1.088 4 I CA -0.776 60.563 61.300 0.065 0.000 1.047 4 I CB 2.095 40.043 38.000 -0.087 0.000 1.237 4 I HN 0.321 nan 8.210 nan 0.000 0.421 5 V N 4.987 124.973 119.914 0.120 0.000 2.487 5 V HA 0.884 5.002 4.120 -0.003 0.000 0.298 5 V C 0.001 176.179 176.094 0.140 0.000 1.028 5 V CA -0.370 62.018 62.300 0.147 0.000 0.860 5 V CB 1.831 33.735 31.823 0.136 0.000 0.991 5 V HN 0.918 nan 8.190 nan 0.000 0.427 6 A N 4.253 127.180 122.820 0.179 0.000 2.556 6 A HA 0.919 5.238 4.320 -0.003 0.000 0.294 6 A C -1.511 176.207 177.584 0.222 0.000 1.091 6 A CA -0.587 51.555 52.037 0.174 0.000 0.704 6 A CB 2.246 21.320 19.000 0.123 0.000 1.300 6 A HN 0.599 nan 8.150 nan 0.000 0.406 7 V N 2.044 122.116 119.914 0.262 0.000 2.409 7 V HA 0.437 4.555 4.120 -0.003 0.000 0.291 7 V C -0.297 175.897 176.094 0.166 0.000 1.020 7 V CA -0.354 62.090 62.300 0.241 0.000 0.848 7 V CB 1.322 33.335 31.823 0.316 0.000 0.990 7 V HN 1.013 nan 8.190 nan 0.000 0.430 8 E N 6.072 126.331 120.200 0.099 0.000 2.202 8 E HA 0.749 5.098 4.350 -0.003 0.000 0.272 8 E C -1.315 175.240 176.600 -0.075 0.000 0.951 8 E CA -0.911 55.511 56.400 0.037 0.000 0.813 8 E CB 2.217 31.963 29.700 0.078 0.000 1.151 8 E HN 0.505 nan 8.360 nan 0.000 0.398 9 L N 2.526 123.662 121.223 -0.145 0.000 2.324 9 L HA 0.416 4.755 4.340 -0.003 0.000 0.274 9 L C -0.871 176.007 176.870 0.014 0.000 1.012 9 L CA -0.868 53.792 54.840 -0.299 0.000 0.859 9 L CB 1.121 42.777 42.059 -0.671 0.000 1.224 9 L HN 0.631 nan 8.230 nan 0.000 0.429 10 D N 1.644 122.045 120.400 0.000 0.000 2.425 10 D HA 0.258 4.896 4.640 -0.003 0.000 0.240 10 D C 0.745 177.068 176.300 0.039 0.000 1.080 10 D CA -0.219 53.766 54.000 -0.026 0.000 0.836 10 D CB 2.011 42.601 40.800 -0.350 0.000 1.125 10 D HN 0.549 nan 8.370 nan 0.000 0.525 11 T N 0.392 114.989 114.554 0.072 0.000 3.044 11 T HA 0.167 4.515 4.350 -0.003 0.000 0.260 11 T C 0.617 175.343 174.700 0.044 0.000 1.019 11 T CA -0.235 61.900 62.100 0.058 0.000 0.921 11 T CB -0.512 68.344 68.868 -0.020 0.000 1.053 11 T HN 0.169 nan 8.240 nan 0.000 0.533 12 Y N 3.489 123.873 120.300 0.141 0.000 2.712 12 Y HA 0.256 4.804 4.550 -0.003 0.000 0.333 12 Y C -1.445 174.539 175.900 0.140 0.000 1.225 12 Y CA -1.734 56.446 58.100 0.133 0.000 1.499 12 Y CB 0.437 38.962 38.460 0.107 0.000 1.288 12 Y HN 0.129 nan 8.280 nan 0.000 0.575 13 P HA -0.010 nan 4.420 nan 0.000 0.237 13 P C -1.008 176.369 177.300 0.128 0.000 1.723 13 P CA -0.147 63.053 63.100 0.167 0.000 0.882 13 P CB -0.769 31.014 31.700 0.138 0.000 1.810 14 N N -0.574 118.201 118.700 0.126 0.000 2.663 14 N HA 0.114 4.853 4.740 -0.003 0.000 0.250 14 N C -0.723 174.787 175.510 0.000 0.000 1.129 14 N CA -0.582 52.497 53.050 0.049 0.000 0.995 14 N CB -0.054 38.449 38.487 0.027 0.000 1.324 14 N HN -0.192 nan 8.380 nan 0.000 0.512 15 T N 1.284 115.835 114.554 -0.005 0.000 3.145 15 T HA 0.153 4.502 4.350 -0.003 0.000 0.348 15 T C -0.476 174.206 174.700 -0.030 0.000 1.299 15 T CA -0.539 61.538 62.100 -0.038 0.000 1.037 15 T CB 0.914 69.765 68.868 -0.027 0.000 1.122 15 T HN 0.460 nan 8.240 nan 0.000 0.600 16 D N 1.919 122.295 120.400 -0.041 0.000 2.626 16 D HA 0.219 4.857 4.640 -0.003 0.000 0.274 16 D C 0.816 177.090 176.300 -0.043 0.000 1.045 16 D CA 0.174 54.151 54.000 -0.037 0.000 0.925 16 D CB 0.829 41.608 40.800 -0.034 0.000 1.260 16 D HN 0.676 nan 8.370 nan 0.000 0.490 17 I N -4.052 116.485 120.570 -0.056 0.000 2.492 17 I HA 0.413 4.582 4.170 -0.003 0.000 0.246 17 I C 0.324 176.402 176.117 -0.064 0.000 1.394 17 I CA -0.221 61.047 61.300 -0.053 0.000 1.115 17 I CB 0.765 38.737 38.000 -0.046 0.000 1.520 17 I HN 0.195 nan 8.210 nan 0.000 0.466 18 G N 2.735 111.492 108.800 -0.070 0.000 2.225 18 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.254 18 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.254 18 G C -0.100 174.729 174.900 -0.118 0.000 0.988 18 G CA 0.457 45.511 45.100 -0.077 0.000 0.625 18 G HN 0.672 nan 8.290 nan 0.000 0.527 19 D N 2.389 122.708 120.400 -0.134 0.000 2.425 19 D HA 0.435 5.073 4.640 -0.003 0.000 0.247 19 D C -1.941 174.187 176.300 -0.287 0.000 1.147 19 D CA -0.611 53.273 54.000 -0.193 0.000 0.879 19 D CB 0.876 41.593 40.800 -0.139 0.000 1.179 19 D HN 0.138 nan 8.370 nan 0.000 0.456 20 P HA 0.039 nan 4.420 nan 0.000 0.268 20 P C 0.164 177.063 177.300 -0.668 0.000 1.205 20 P CA -0.087 62.532 63.100 -0.802 0.000 0.771 20 P CB 0.555 31.584 31.700 -1.118 0.000 0.858 21 S N 1.315 116.641 115.700 -0.625 0.000 2.618 21 S HA 0.232 4.700 4.470 -0.003 0.000 0.242 21 S C -0.147 174.394 174.600 -0.098 0.000 0.972 21 S CA -0.310 57.739 58.200 -0.252 0.000 1.004 21 S CB -1.005 62.120 63.200 -0.125 0.000 0.778 21 S HN 0.444 nan 8.310 nan 0.000 0.459 22 Y N -3.000 117.353 120.300 0.088 0.000 2.655 22 Y HA 0.803 5.352 4.550 -0.003 0.000 0.336 22 Y C -3.661 172.402 175.900 0.271 0.000 1.154 22 Y CA -3.987 54.191 58.100 0.130 0.000 1.055 22 Y CB -0.332 38.184 38.460 0.095 0.000 1.295 22 Y HN -0.215 nan 8.280 nan 0.000 0.465 23 P HA 0.183 nan 4.420 nan 0.000 0.267 23 P C -0.826 176.865 177.300 0.652 0.000 1.205 23 P CA 0.750 64.106 63.100 0.426 0.000 0.765 23 P CB 0.201 31.961 31.700 0.099 0.000 0.828 24 H N 2.578 121.966 119.070 0.530 0.000 2.977 24 H HA 0.574 5.129 4.556 -0.003 0.000 0.350 24 H C -0.842 174.734 175.328 0.414 0.000 1.238 24 H CA -1.216 55.135 56.048 0.504 0.000 1.124 24 H CB 1.347 31.387 29.762 0.463 0.000 1.866 24 H HN 0.294 nan 8.280 nan 0.000 0.550 25 I N -0.267 120.485 120.570 0.304 0.000 2.441 25 I HA 0.829 4.997 4.170 -0.003 0.000 0.295 25 I C -0.730 175.499 176.117 0.187 0.000 0.994 25 I CA -0.530 60.802 61.300 0.054 0.000 1.144 25 I CB 1.753 39.674 38.000 -0.133 0.000 1.314 25 I HN 0.784 nan 8.210 nan 0.000 0.445 26 G N 6.311 115.205 108.800 0.157 0.000 2.690 26 G HA2 0.637 4.595 3.960 -0.003 0.000 0.291 26 G HA3 0.637 4.595 3.960 -0.003 0.000 0.291 26 G C -1.476 173.500 174.900 0.128 0.000 1.403 26 G CA -0.829 44.382 45.100 0.186 0.000 0.864 26 G HN 0.647 nan 8.290 nan 0.000 0.480 27 I N 1.343 121.965 120.570 0.087 0.000 2.362 27 I HA 0.282 4.450 4.170 -0.003 0.000 0.289 27 I C -1.115 175.012 176.117 0.016 0.000 0.994 27 I CA -0.749 60.599 61.300 0.080 0.000 1.158 27 I CB 1.902 39.949 38.000 0.077 0.000 1.315 27 I HN 0.227 nan 8.210 nan 0.000 0.451 28 D N 7.713 128.161 120.400 0.081 0.000 2.308 28 D HA 0.423 5.061 4.640 -0.003 0.000 0.242 28 D C -0.301 176.059 176.300 0.101 0.000 1.059 28 D CA -0.194 53.845 54.000 0.066 0.000 0.830 28 D CB 2.398 43.304 40.800 0.176 0.000 1.161 28 D HN 0.179 nan 8.370 nan 0.000 0.494 29 I N 2.609 123.201 120.570 0.036 0.000 2.428 29 I HA 0.148 4.316 4.170 -0.003 0.000 0.279 29 I C 0.823 176.986 176.117 0.076 0.000 1.040 29 I CA -0.374 60.979 61.300 0.089 0.000 1.171 29 I CB 0.489 38.548 38.000 0.098 0.000 1.312 29 I HN 0.450 nan 8.210 nan 0.000 0.470 30 K N 1.559 122.052 120.400 0.154 0.000 3.500 30 K HA -0.182 4.136 4.320 -0.003 0.000 0.313 30 K C 0.266 176.889 176.600 0.038 0.000 1.338 30 K CA 1.081 57.465 56.287 0.160 0.000 0.963 30 K CB -0.927 31.628 32.500 0.093 0.000 1.267 30 K HN 0.691 nan 8.250 nan 0.000 0.448 31 S N -0.830 114.735 115.700 -0.226 0.000 2.547 31 S HA 0.330 4.798 4.470 -0.003 0.000 0.270 31 S C 0.181 174.120 174.600 -1.101 0.000 1.150 31 S CA -0.275 57.528 58.200 -0.662 0.000 0.850 31 S CB 2.348 65.359 63.200 -0.314 0.000 1.118 31 S HN 0.087 nan 8.310 nan 0.000 0.461 32 V N 3.081 122.187 119.914 -1.346 0.000 3.305 32 V HA 0.228 4.347 4.120 -0.003 0.000 0.269 32 V C 0.897 176.786 176.094 -0.341 0.000 1.157 32 V CA 1.149 62.932 62.300 -0.862 0.000 1.157 32 V CB -0.787 30.737 31.823 -0.497 0.000 0.772 32 V HN 0.710 nan 8.190 nan 0.000 0.498 33 R N 1.562 121.881 120.500 -0.302 0.000 2.419 33 R HA 0.278 4.616 4.340 -0.003 0.000 0.305 33 R C 0.430 176.647 176.300 -0.138 0.000 1.242 33 R CA -0.066 55.933 56.100 -0.168 0.000 1.105 33 R CB 0.426 30.636 30.300 -0.149 0.000 1.116 33 R HN 0.403 nan 8.270 nan 0.000 0.523 34 S N 2.762 118.412 115.700 -0.084 0.000 2.593 34 S HA -0.053 4.416 4.470 -0.003 0.000 0.300 34 S C 1.167 175.692 174.600 -0.125 0.000 1.267 34 S CA -0.086 58.075 58.200 -0.065 0.000 1.065 34 S CB 0.652 63.870 63.200 0.030 0.000 0.807 34 S HN 0.445 nan 8.310 nan 0.000 0.499 35 K N 1.124 121.389 120.400 -0.226 0.000 2.439 35 K HA 0.098 4.416 4.320 -0.003 0.000 0.197 35 K C 0.442 176.855 176.600 -0.312 0.000 1.041 35 K CA 0.750 56.811 56.287 -0.377 0.000 0.970 35 K CB -0.111 31.898 32.500 -0.818 0.000 0.773 35 K HN 0.602 nan 8.250 nan 0.000 0.479 36 K N -0.291 120.007 120.400 -0.171 0.000 2.622 36 K HA 0.137 4.456 4.320 -0.003 0.000 0.273 36 K C -1.407 175.220 176.600 0.046 0.000 0.957 36 K CA -0.329 55.935 56.287 -0.038 0.000 0.861 36 K CB 1.172 33.673 32.500 0.003 0.000 1.405 36 K HN 0.008 nan 8.250 nan 0.000 0.406 37 T N -0.247 114.365 114.554 0.097 0.000 2.787 37 T HA 0.949 5.297 4.350 -0.003 0.000 0.297 37 T C -1.267 173.551 174.700 0.197 0.000 1.221 37 T CA -0.435 61.771 62.100 0.176 0.000 1.006 37 T CB 1.621 70.601 68.868 0.188 0.000 1.328 37 T HN 0.988 nan 8.240 nan 0.000 0.509 38 A N 0.778 123.755 122.820 0.262 0.000 2.604 38 A HA 0.740 5.059 4.320 -0.003 0.000 0.295 38 A C -0.868 176.877 177.584 0.269 0.000 1.067 38 A CA -0.987 51.180 52.037 0.216 0.000 0.683 38 A CB 1.578 20.672 19.000 0.156 0.000 1.281 38 A HN 1.015 nan 8.150 nan 0.000 0.407 39 K N 0.544 120.992 120.400 0.080 0.000 2.298 39 K HA 0.323 4.641 4.320 -0.003 0.000 0.280 39 K C -1.295 175.433 176.600 0.212 0.000 1.032 39 K CA -0.074 56.192 56.287 -0.034 0.000 0.958 39 K CB 0.624 32.822 32.500 -0.505 0.000 0.978 39 K HN 0.651 nan 8.250 nan 0.000 0.472 40 W N 4.638 125.981 121.300 0.072 0.000 2.785 40 W HA 0.338 4.996 4.660 -0.003 0.000 0.333 40 W C -1.289 175.300 176.519 0.116 0.000 1.062 40 W CA -1.031 56.378 57.345 0.108 0.000 1.233 40 W CB 1.045 30.586 29.460 0.135 0.000 1.413 40 W HN 0.455 nan 8.180 nan 0.000 0.489 41 N N 7.047 125.638 118.700 -0.182 0.000 2.767 41 N HA 0.073 4.811 4.740 -0.003 0.000 0.238 41 N C 0.232 175.363 175.510 -0.632 0.000 1.083 41 N CA -0.268 52.593 53.050 -0.315 0.000 0.964 41 N CB 0.676 39.106 38.487 -0.094 0.000 1.252 41 N HN 0.433 nan 8.380 nan 0.000 0.512 42 M N 1.372 120.358 119.600 -1.023 0.000 2.249 42 M HA -0.016 4.462 4.480 -0.003 0.000 0.340 42 M C -0.362 175.663 176.300 -0.459 0.000 1.166 42 M CA 0.746 55.510 55.300 -0.893 0.000 1.115 42 M CB 0.206 32.302 32.600 -0.839 0.000 1.606 42 M HN 0.370 nan 8.290 nan 0.000 0.448 43 Q N 3.551 123.065 119.800 -0.477 0.000 2.339 43 Q HA 0.274 4.612 4.340 -0.003 0.000 0.268 43 Q C -0.665 175.159 176.000 -0.293 0.000 1.027 43 Q CA -0.605 54.869 55.803 -0.547 0.000 0.759 43 Q CB 1.225 29.384 28.738 -0.966 0.000 1.244 43 Q HN 0.595 nan 8.270 nan 0.000 0.464 44 N N 1.116 119.698 118.700 -0.198 0.000 2.440 44 N HA 0.009 4.748 4.740 -0.003 0.000 0.265 44 N C 0.812 176.275 175.510 -0.079 0.000 1.239 44 N CA 1.820 54.808 53.050 -0.103 0.000 0.909 44 N CB 0.759 39.168 38.487 -0.130 0.000 1.066 44 N HN 0.937 nan 8.380 nan 0.000 0.474 45 G N 2.275 111.069 108.800 -0.011 0.000 2.179 45 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.260 45 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.260 45 G C 0.071 174.969 174.900 -0.004 0.000 0.977 45 G CA 0.238 45.336 45.100 -0.004 0.000 0.641 45 G HN 0.569 nan 8.290 nan 0.000 0.533 46 K N -0.095 120.297 120.400 -0.014 0.000 2.139 46 K HA 0.682 5.000 4.320 -0.003 0.000 0.243 46 K C 0.138 176.821 176.600 0.138 0.000 0.983 46 K CA -0.778 55.517 56.287 0.013 0.000 0.890 46 K CB 2.151 34.574 32.500 -0.129 0.000 1.090 46 K HN 0.076 nan 8.250 nan 0.000 0.445 47 V N 1.441 121.414 119.914 0.099 0.000 2.383 47 V HA 0.389 4.507 4.120 -0.003 0.000 0.275 47 V C 0.634 176.645 176.094 -0.139 0.000 1.036 47 V CA -0.481 61.795 62.300 -0.039 0.000 0.889 47 V CB 1.088 32.890 31.823 -0.035 0.000 0.985 47 V HN 0.864 nan 8.190 nan 0.000 0.459 48 G N 3.164 111.507 108.800 -0.762 0.000 2.489 48 G HA2 0.700 4.658 3.960 -0.003 0.000 0.327 48 G HA3 0.700 4.658 3.960 -0.003 0.000 0.327 48 G C -0.723 173.620 174.900 -0.928 0.000 1.189 48 G CA -0.459 43.933 45.100 -1.179 0.000 0.962 48 G HN 0.556 nan 8.290 nan 0.000 0.486 49 T N -0.183 114.052 114.554 -0.532 0.000 2.861 49 T HA 0.684 5.032 4.350 -0.003 0.000 0.287 49 T C -0.382 174.054 174.700 -0.440 0.000 1.003 49 T CA -0.148 61.710 62.100 -0.404 0.000 0.977 49 T CB 1.747 70.409 68.868 -0.342 0.000 0.996 49 T HN 0.970 nan 8.240 nan 0.000 0.448 50 A N 2.923 125.332 122.820 -0.686 0.000 2.343 50 A HA 0.743 5.061 4.320 -0.003 0.000 0.316 50 A C -0.971 176.186 177.584 -0.711 0.000 1.104 50 A CA -0.767 50.835 52.037 -0.726 0.000 0.768 50 A CB 0.851 19.202 19.000 -1.081 0.000 1.213 50 A HN 0.906 nan 8.150 nan 0.000 0.456 51 H N 1.815 120.765 119.070 -0.201 0.000 2.529 51 H HA 0.564 5.119 4.556 -0.003 0.000 0.348 51 H C -1.421 173.870 175.328 -0.062 0.000 1.079 51 H CA -0.339 55.645 56.048 -0.106 0.000 1.198 51 H CB 1.748 31.468 29.762 -0.070 0.000 1.521 51 H HN 0.483 nan 8.280 nan 0.000 0.514 52 I N 4.785 125.404 120.570 0.082 0.000 2.498 52 I HA 0.280 4.448 4.170 -0.003 0.000 0.290 52 I C 0.066 176.249 176.117 0.109 0.000 1.032 52 I CA -0.502 60.864 61.300 0.111 0.000 1.073 52 I CB 1.869 39.936 38.000 0.111 0.000 1.251 52 I HN 0.457 nan 8.210 nan 0.000 0.426 53 I N 3.393 123.995 120.570 0.054 0.000 2.865 53 I HA 0.672 4.841 4.170 -0.003 0.000 0.302 53 I C -2.055 173.976 176.117 -0.145 0.000 1.140 53 I CA -0.912 60.346 61.300 -0.070 0.000 1.021 53 I CB 2.561 40.519 38.000 -0.069 0.000 1.233 53 I HN 0.657 nan 8.210 nan 0.000 0.427 54 Y N 4.395 124.369 120.300 -0.543 0.000 2.558 54 Y HA 0.566 5.114 4.550 -0.003 0.000 0.333 54 Y C -1.881 173.783 175.900 -0.392 0.000 1.125 54 Y CA -0.655 57.141 58.100 -0.507 0.000 1.039 54 Y CB 1.884 39.818 38.460 -0.876 0.000 1.331 54 Y HN 0.959 nan 8.280 nan 0.000 0.456 55 N N 0.080 118.137 118.700 -1.071 0.000 2.396 55 N HA 0.362 5.100 4.740 -0.003 0.000 0.275 55 N C -0.720 174.221 175.510 -0.948 0.000 1.218 55 N CA -0.273 52.343 53.050 -0.723 0.000 0.812 55 N CB 1.831 40.095 38.487 -0.372 0.000 1.592 55 N HN 0.438 nan 8.380 nan 0.000 0.480 56 S N -0.368 115.046 115.700 -0.478 0.000 2.603 56 S HA 0.009 4.478 4.470 -0.003 0.000 0.220 56 S C 1.116 175.590 174.600 -0.210 0.000 0.967 56 S CA 0.303 58.332 58.200 -0.285 0.000 0.920 56 S CB -0.375 62.798 63.200 -0.045 0.000 0.773 56 S HN 0.370 nan 8.310 nan 0.000 0.529 57 V N 2.371 122.156 119.914 -0.215 0.000 2.302 57 V HA -0.070 4.048 4.120 -0.003 0.000 0.243 57 V C 2.250 178.247 176.094 -0.162 0.000 1.036 57 V CA 1.935 64.145 62.300 -0.150 0.000 1.020 57 V CB -0.593 31.154 31.823 -0.127 0.000 0.657 57 V HN 0.419 nan 8.190 nan 0.000 0.453 58 D N -0.288 119.988 120.400 -0.207 0.000 2.224 58 D HA -0.045 4.593 4.640 -0.003 0.000 0.205 58 D C 1.065 177.253 176.300 -0.186 0.000 0.965 58 D CA 0.448 54.340 54.000 -0.180 0.000 0.852 58 D CB -0.191 40.496 40.800 -0.188 0.000 0.947 58 D HN 0.417 nan 8.370 nan 0.000 0.494 59 K N -0.367 119.856 120.400 -0.295 0.000 3.125 59 K HA -0.245 4.074 4.320 -0.003 0.000 0.268 59 K C 0.020 176.603 176.600 -0.029 0.000 1.078 59 K CA 0.259 56.448 56.287 -0.163 0.000 0.775 59 K CB -1.164 31.306 32.500 -0.050 0.000 1.253 59 K HN 0.099 nan 8.250 nan 0.000 0.486 60 R N 1.286 121.721 120.500 -0.109 0.000 2.513 60 R HA 0.406 4.744 4.340 -0.003 0.000 0.301 60 R C -1.360 175.035 176.300 0.159 0.000 0.968 60 R CA -0.884 55.229 56.100 0.022 0.000 0.872 60 R CB 0.998 31.271 30.300 -0.044 0.000 1.177 60 R HN 0.135 nan 8.270 nan 0.000 0.444 61 L N 3.575 124.977 121.223 0.298 0.000 2.257 61 L HA 0.556 4.894 4.340 -0.003 0.000 0.290 61 L C -1.214 175.784 176.870 0.213 0.000 1.044 61 L CA 0.482 55.523 54.840 0.334 0.000 0.810 61 L CB 1.396 43.649 42.059 0.324 0.000 1.193 61 L HN 0.729 nan 8.230 nan 0.000 0.425 62 S N 3.501 119.289 115.700 0.147 0.000 2.600 62 S HA 0.991 5.459 4.470 -0.003 0.000 0.300 62 S C -0.807 173.861 174.600 0.114 0.000 1.087 62 S CA -0.406 57.862 58.200 0.114 0.000 0.965 62 S CB 1.864 65.101 63.200 0.062 0.000 1.089 62 S HN 0.949 nan 8.310 nan 0.000 0.496 63 A N 1.152 124.030 122.820 0.097 0.000 2.520 63 A HA 0.798 5.116 4.320 -0.003 0.000 0.298 63 A C -1.446 176.166 177.584 0.047 0.000 1.051 63 A CA -0.678 51.406 52.037 0.078 0.000 0.690 63 A CB 1.216 20.266 19.000 0.084 0.000 1.281 63 A HN 0.662 nan 8.150 nan 0.000 0.402 64 V N 0.924 120.861 119.914 0.040 0.000 2.789 64 V HA 0.726 4.845 4.120 -0.003 0.000 0.311 64 V C -0.597 175.486 176.094 -0.018 0.000 1.073 64 V CA -0.717 61.606 62.300 0.038 0.000 0.921 64 V CB 1.681 33.560 31.823 0.093 0.000 1.009 64 V HN 0.767 nan 8.190 nan 0.000 0.426 65 V N 2.909 122.787 119.914 -0.061 0.000 2.588 65 V HA 0.831 4.949 4.120 -0.003 0.000 0.304 65 V C -0.080 175.995 176.094 -0.031 0.000 1.042 65 V CA -0.252 61.959 62.300 -0.149 0.000 0.877 65 V CB 1.935 33.530 31.823 -0.380 0.000 0.996 65 V HN 1.109 nan 8.190 nan 0.000 0.425 66 S N 3.791 119.453 115.700 -0.065 0.000 2.595 66 S HA 0.866 5.334 4.470 -0.003 0.000 0.281 66 S C -1.589 172.945 174.600 -0.111 0.000 1.117 66 S CA -0.703 57.505 58.200 0.015 0.000 0.873 66 S CB 2.097 65.332 63.200 0.059 0.000 1.108 66 S HN 0.433 nan 8.310 nan 0.000 0.477 67 Y N 0.239 120.589 120.300 0.083 0.000 2.570 67 Y HA 0.615 5.163 4.550 -0.003 0.000 0.345 67 Y C -2.553 173.360 175.900 0.021 0.000 1.014 67 Y CA -2.123 55.996 58.100 0.031 0.000 1.063 67 Y CB 1.741 40.233 38.460 0.053 0.000 1.272 67 Y HN 0.522 nan 8.280 nan 0.000 0.477 68 P HA 0.134 nan 4.420 nan 0.000 0.271 68 P C -0.970 176.387 177.300 0.095 0.000 1.216 68 P CA 0.188 63.350 63.100 0.104 0.000 0.771 68 P CB 0.217 31.960 31.700 0.072 0.000 0.864 69 N N 0.226 118.968 118.700 0.071 0.000 2.746 69 N HA -0.052 4.687 4.740 -0.003 0.000 0.250 69 N C -0.407 175.138 175.510 0.058 0.000 1.055 69 N CA 0.699 53.780 53.050 0.051 0.000 0.699 69 N CB -1.109 37.397 38.487 0.031 0.000 0.919 69 N HN 0.620 nan 8.380 nan 0.000 0.548 70 A N -0.795 122.075 122.820 0.084 0.000 2.806 70 A HA 0.691 5.009 4.320 -0.003 0.000 0.310 70 A C -1.549 176.098 177.584 0.104 0.000 1.169 70 A CA -0.667 51.426 52.037 0.093 0.000 0.621 70 A CB 1.067 20.149 19.000 0.136 0.000 1.412 70 A HN 0.073 nan 8.150 nan 0.000 0.576 71 D N 0.387 120.860 120.400 0.122 0.000 2.384 71 D HA 0.656 5.295 4.640 -0.003 0.000 0.250 71 D C -0.276 176.122 176.300 0.164 0.000 1.029 71 D CA 0.184 54.254 54.000 0.117 0.000 0.990 71 D CB 1.766 42.624 40.800 0.096 0.000 1.175 71 D HN 0.594 nan 8.370 nan 0.000 0.532 72 S N -0.722 115.058 115.700 0.133 0.000 2.578 72 S HA 0.815 5.283 4.470 -0.003 0.000 0.301 72 S C -0.532 174.150 174.600 0.138 0.000 1.091 72 S CA -0.978 57.304 58.200 0.137 0.000 1.032 72 S CB 1.937 65.192 63.200 0.091 0.000 1.064 72 S HN 0.497 nan 8.310 nan 0.000 0.508 73 A N 1.633 124.541 122.820 0.146 0.000 2.318 73 A HA 0.824 5.143 4.320 -0.003 0.000 0.324 73 A C 0.167 177.796 177.584 0.075 0.000 1.170 73 A CA -0.649 51.470 52.037 0.137 0.000 0.810 73 A CB 0.921 20.047 19.000 0.209 0.000 1.198 73 A HN 1.115 nan 8.150 nan 0.000 0.484 74 T N -0.822 113.776 114.554 0.074 0.000 2.907 74 T HA 0.713 5.061 4.350 -0.003 0.000 0.292 74 T C -1.186 173.559 174.700 0.075 0.000 1.043 74 T CA -0.669 61.467 62.100 0.060 0.000 1.003 74 T CB 1.502 70.401 68.868 0.051 0.000 1.084 74 T HN 1.680 nan 8.240 nan 0.000 0.483 75 V N 1.676 121.638 119.914 0.080 0.000 2.891 75 V HA 0.753 4.872 4.120 -0.003 0.000 0.304 75 V C -1.058 175.108 176.094 0.120 0.000 1.171 75 V CA -0.287 62.075 62.300 0.104 0.000 0.943 75 V CB 2.372 34.264 31.823 0.115 0.000 1.037 75 V HN 1.245 nan 8.190 nan 0.000 0.427 76 S N 4.495 120.278 115.700 0.138 0.000 2.632 76 S HA 0.886 5.355 4.470 -0.003 0.000 0.289 76 S C -1.915 172.837 174.600 0.253 0.000 1.115 76 S CA -0.495 57.801 58.200 0.160 0.000 0.889 76 S CB 2.017 65.280 63.200 0.105 0.000 1.116 76 S HN 0.945 nan 8.310 nan 0.000 0.486 77 Y N 1.076 121.428 120.300 0.087 0.000 2.333 77 Y HA 0.236 4.784 4.550 -0.003 0.000 0.319 77 Y C -1.848 174.108 175.900 0.094 0.000 1.200 77 Y CA -0.903 57.248 58.100 0.085 0.000 1.084 77 Y CB 1.013 39.529 38.460 0.095 0.000 1.268 77 Y HN 0.627 nan 8.280 nan 0.000 0.422 78 D N 5.546 125.667 120.400 -0.465 0.000 2.339 78 D HA 0.370 5.008 4.640 -0.003 0.000 0.256 78 D C -0.938 175.013 176.300 -0.581 0.000 1.214 78 D CA 0.657 54.430 54.000 -0.378 0.000 0.877 78 D CB 1.769 42.431 40.800 -0.232 0.000 1.111 78 D HN 0.341 nan 8.370 nan 0.000 0.478 79 V N 2.731 122.502 119.914 -0.239 0.000 3.000 79 V HA 0.132 4.251 4.120 -0.003 0.000 0.300 79 V C -1.648 174.490 176.094 0.074 0.000 1.251 79 V CA -0.861 61.365 62.300 -0.123 0.000 0.972 79 V CB 2.659 34.453 31.823 -0.048 0.000 1.065 79 V HN 0.387 nan 8.190 nan 0.000 0.431 80 D N 5.401 125.821 120.400 0.034 0.000 2.443 80 D HA 0.301 4.939 4.640 -0.003 0.000 0.221 80 D C 1.122 177.418 176.300 -0.006 0.000 1.097 80 D CA -0.241 53.794 54.000 0.059 0.000 0.865 80 D CB 1.412 42.201 40.800 -0.019 0.000 1.034 80 D HN 0.596 nan 8.370 nan 0.000 0.511 81 L N 2.529 123.748 121.223 -0.007 0.000 2.349 81 L HA -0.161 4.177 4.340 -0.003 0.000 0.220 81 L C 1.283 178.034 176.870 -0.198 0.000 1.130 81 L CA 0.675 55.459 54.840 -0.092 0.000 0.791 81 L CB -0.094 41.854 42.059 -0.185 0.000 0.918 81 L HN 0.302 nan 8.230 nan 0.000 0.444 82 D N -0.123 120.026 120.400 -0.417 0.000 2.219 82 D HA -0.135 4.503 4.640 -0.003 0.000 0.205 82 D C 1.812 177.733 176.300 -0.631 0.000 0.970 82 D CA 0.855 54.216 54.000 -1.065 0.000 0.851 82 D CB -0.159 40.065 40.800 -0.960 0.000 0.943 82 D HN 0.294 nan 8.370 nan 0.000 0.488 83 N N -0.411 118.118 118.700 -0.286 0.000 2.424 83 N HA -0.016 4.722 4.740 -0.003 0.000 0.178 83 N C 1.567 177.056 175.510 -0.035 0.000 1.060 83 N CA 0.215 53.184 53.050 -0.135 0.000 0.901 83 N CB 0.725 39.161 38.487 -0.085 0.000 0.979 83 N HN 0.126 nan 8.380 nan 0.000 0.451 84 V N 0.304 120.214 119.914 -0.008 0.000 2.806 84 V HA 0.202 4.321 4.120 -0.003 0.000 0.239 84 V C 1.048 177.215 176.094 0.123 0.000 1.113 84 V CA 0.367 62.706 62.300 0.064 0.000 1.137 84 V CB 0.264 32.132 31.823 0.074 0.000 0.865 84 V HN 0.015 nan 8.190 nan 0.000 0.482 85 L N 1.835 123.162 121.223 0.172 0.000 2.399 85 L HA 0.389 4.727 4.340 -0.003 0.000 0.266 85 L C -2.222 174.920 176.870 0.452 0.000 1.114 85 L CA -1.677 53.328 54.840 0.276 0.000 0.804 85 L CB 0.779 43.014 42.059 0.294 0.000 1.146 85 L HN 0.115 nan 8.230 nan 0.000 0.451 86 P HA 0.065 nan 4.420 nan 0.000 0.276 86 P C 0.118 177.524 177.300 0.175 0.000 1.261 86 P CA -0.422 62.858 63.100 0.300 0.000 0.800 86 P CB 0.772 32.581 31.700 0.181 0.000 1.066 87 E N -0.105 119.962 120.200 -0.222 0.000 2.153 87 E HA -0.134 4.214 4.350 -0.003 0.000 0.194 87 E C -0.413 175.859 176.600 -0.546 0.000 0.988 87 E CA 0.964 56.776 56.400 -0.980 0.000 0.811 87 E CB 0.055 29.224 29.700 -0.884 0.000 0.746 87 E HN 0.395 nan 8.360 nan 0.000 0.466 88 W N 0.403 121.609 121.300 -0.157 0.000 2.529 88 W HA 0.383 5.042 4.660 -0.001 0.000 0.321 88 W C -0.416 176.081 176.519 -0.036 0.000 1.047 88 W CA -0.834 56.456 57.345 -0.091 0.000 1.216 88 W CB 1.534 30.908 29.460 -0.143 0.000 1.357 88 W HN -0.191 nan 8.180 nan 0.000 0.489 89 V N 0.264 120.309 119.914 0.218 0.000 3.103 89 V HA 0.695 4.813 4.120 -0.003 0.000 0.311 89 V C -0.796 175.356 176.094 0.098 0.000 1.322 89 V CA -1.770 60.603 62.300 0.121 0.000 1.063 89 V CB 2.162 34.019 31.823 0.056 0.000 1.090 89 V HN 0.528 nan 8.190 nan 0.000 0.462 90 R N -0.084 120.424 120.500 0.013 0.000 2.750 90 R HA 0.845 5.184 4.340 -0.003 0.000 0.281 90 R C -1.253 174.938 176.300 -0.183 0.000 0.972 90 R CA -0.540 55.541 56.100 -0.031 0.000 0.912 90 R CB 2.324 32.601 30.300 -0.037 0.000 1.187 90 R HN 1.009 nan 8.270 nan 0.000 0.464 91 V N -1.181 118.595 119.914 -0.230 0.000 2.815 91 V HA 1.025 5.143 4.120 -0.003 0.000 0.314 91 V C -0.042 175.818 176.094 -0.389 0.000 1.064 91 V CA -0.445 61.578 62.300 -0.461 0.000 0.952 91 V CB 1.740 33.264 31.823 -0.499 0.000 1.020 91 V HN 0.923 nan 8.190 nan 0.000 0.439 92 G N 1.782 110.046 108.800 -0.894 0.000 2.548 92 G HA2 0.629 4.588 3.960 -0.003 0.000 0.301 92 G HA3 0.629 4.588 3.960 -0.003 0.000 0.301 92 G C -1.938 172.402 174.900 -0.933 0.000 1.349 92 G CA -0.967 43.700 45.100 -0.722 0.000 0.792 92 G HN 0.869 nan 8.290 nan 0.000 0.481 93 L N -0.005 120.847 121.223 -0.618 0.000 2.323 93 L HA 0.862 5.201 4.340 -0.003 0.000 0.265 93 L C 0.072 176.908 176.870 -0.056 0.000 1.012 93 L CA -0.945 53.610 54.840 -0.476 0.000 0.820 93 L CB 2.280 43.828 42.059 -0.852 0.000 1.334 93 L HN 0.626 nan 8.230 nan 0.000 0.427 94 S N 0.501 116.154 115.700 -0.079 0.000 2.550 94 S HA 0.928 5.396 4.470 -0.003 0.000 0.270 94 S C -1.704 172.827 174.600 -0.116 0.000 1.145 94 S CA -0.150 57.999 58.200 -0.084 0.000 0.852 94 S CB 1.995 65.095 63.200 -0.166 0.000 1.119 94 S HN 0.858 nan 8.310 nan 0.000 0.465 95 A N 1.687 124.453 122.820 -0.090 0.000 2.612 95 A HA 0.876 5.195 4.320 -0.003 0.000 0.293 95 A C -0.945 176.636 177.584 -0.006 0.000 1.075 95 A CA -0.333 51.681 52.037 -0.038 0.000 0.680 95 A CB 1.403 20.382 19.000 -0.035 0.000 1.279 95 A HN 1.710 nan 8.150 nan 0.000 0.411 96 S N -0.170 115.572 115.700 0.070 0.000 2.540 96 S HA 0.820 5.289 4.470 -0.003 0.000 0.275 96 S C -0.408 174.314 174.600 0.203 0.000 1.123 96 S CA 0.033 58.296 58.200 0.106 0.000 0.907 96 S CB 1.364 64.620 63.200 0.093 0.000 1.081 96 S HN 1.861 nan 8.310 nan 0.000 0.476 97 T N 0.210 114.851 114.554 0.144 0.000 2.925 97 T HA 0.800 5.149 4.350 -0.003 0.000 0.285 97 T C 0.894 175.689 174.700 0.159 0.000 1.021 97 T CA -0.285 61.891 62.100 0.127 0.000 1.042 97 T CB 1.163 70.070 68.868 0.065 0.000 1.037 97 T HN 0.961 nan 8.240 nan 0.000 0.481 98 G N 0.634 109.503 108.800 0.115 0.000 2.928 98 G HA2 0.369 4.327 3.960 -0.003 0.000 0.163 98 G HA3 0.369 4.327 3.960 -0.003 0.000 0.163 98 G C 0.384 175.174 174.900 -0.184 0.000 1.573 98 G CA -0.652 44.481 45.100 0.056 0.000 1.084 98 G HN 0.577 nan 8.290 nan 0.000 0.569 99 L N -0.245 120.659 121.223 -0.532 0.000 2.599 99 L HA 0.351 4.689 4.340 -0.003 0.000 0.230 99 L C 0.040 176.574 176.870 -0.560 0.000 1.141 99 L CA -0.401 54.114 54.840 -0.542 0.000 0.877 99 L CB -1.166 40.566 42.059 -0.545 0.000 1.009 99 L HN 0.222 nan 8.230 nan 0.000 0.447 100 Y N 0.302 120.623 120.300 0.034 0.000 2.374 100 Y HA 0.339 4.888 4.550 -0.003 0.000 0.322 100 Y C 0.974 176.884 175.900 0.017 0.000 1.275 100 Y CA -1.650 56.461 58.100 0.019 0.000 1.307 100 Y CB 0.308 38.772 38.460 0.008 0.000 1.282 100 Y HN -0.023 nan 8.280 nan 0.000 0.509 101 K N 1.873 122.391 120.400 0.198 0.000 2.234 101 K HA 0.442 4.760 4.320 -0.003 0.000 0.277 101 K C -1.085 175.578 176.600 0.105 0.000 1.038 101 K CA -0.394 55.958 56.287 0.108 0.000 0.888 101 K CB 1.058 33.605 32.500 0.079 0.000 1.091 101 K HN 0.955 nan 8.250 nan 0.000 0.467 102 E N 1.314 121.564 120.200 0.084 0.000 2.416 102 E HA 0.285 4.634 4.350 -0.003 0.000 0.280 102 E C -1.379 175.259 176.600 0.063 0.000 1.055 102 E CA -1.057 55.388 56.400 0.074 0.000 0.825 102 E CB 1.422 31.175 29.700 0.089 0.000 1.312 102 E HN 0.655 nan 8.360 nan 0.000 0.452 103 T N -0.982 113.611 114.554 0.064 0.000 2.887 103 T HA 0.551 4.899 4.350 -0.003 0.000 0.288 103 T C -0.751 173.997 174.700 0.080 0.000 1.021 103 T CA -1.003 61.132 62.100 0.059 0.000 1.000 103 T CB 0.893 69.792 68.868 0.053 0.000 1.034 103 T HN 0.481 nan 8.240 nan 0.000 0.467 104 N N 1.291 120.030 118.700 0.065 0.000 2.800 104 N HA 0.399 5.137 4.740 -0.003 0.000 0.240 104 N C -1.077 174.469 175.510 0.059 0.000 1.096 104 N CA -0.554 52.546 53.050 0.082 0.000 0.877 104 N CB 1.231 39.745 38.487 0.045 0.000 1.138 104 N HN 0.604 nan 8.380 nan 0.000 0.509 105 T N 2.368 116.983 114.554 0.102 0.000 2.767 105 T HA 0.378 4.726 4.350 -0.003 0.000 0.284 105 T C 0.089 174.863 174.700 0.124 0.000 0.973 105 T CA -0.404 61.742 62.100 0.076 0.000 0.996 105 T CB 0.924 69.842 68.868 0.083 0.000 0.927 105 T HN 0.171 nan 8.240 nan 0.000 0.456 106 I N 4.912 125.508 120.570 0.044 0.000 2.312 106 I HA 0.189 4.357 4.170 -0.003 0.000 0.290 106 I C 0.815 177.035 176.117 0.171 0.000 1.008 106 I CA -0.485 60.874 61.300 0.099 0.000 1.226 106 I CB 1.405 39.354 38.000 -0.084 0.000 1.371 106 I HN 0.547 nan 8.210 nan 0.000 0.468 107 L N 3.992 125.378 121.223 0.271 0.000 2.249 107 L HA 0.091 4.430 4.340 -0.003 0.000 0.207 107 L C 0.965 178.106 176.870 0.452 0.000 1.090 107 L CA 0.899 55.922 54.840 0.304 0.000 0.802 107 L CB -0.456 41.720 42.059 0.196 0.000 0.947 107 L HN 0.758 nan 8.230 nan 0.000 0.453 108 S N -2.509 113.491 115.700 0.500 0.000 2.565 108 S HA 0.517 4.986 4.470 -0.003 0.000 0.269 108 S C -2.148 172.880 174.600 0.714 0.000 1.153 108 S CA -0.686 57.843 58.200 0.548 0.000 0.835 108 S CB 2.566 65.965 63.200 0.331 0.000 1.122 108 S HN 0.134 nan 8.310 nan 0.000 0.462 109 W N 2.310 123.908 121.300 0.497 0.000 3.615 109 W HA 0.666 5.324 4.660 -0.003 0.000 0.319 109 W C -1.432 175.374 176.519 0.478 0.000 1.172 109 W CA -0.174 57.486 57.345 0.526 0.000 1.240 109 W CB 1.442 31.280 29.460 0.630 0.000 1.313 109 W HN 1.362 nan 8.180 nan 0.000 0.487 110 S N 4.907 120.848 115.700 0.403 0.000 2.569 110 S HA 0.894 5.362 4.470 -0.003 0.000 0.280 110 S C -1.728 172.720 174.600 -0.254 0.000 1.111 110 S CA -0.565 57.571 58.200 -0.107 0.000 0.887 110 S CB 2.729 65.915 63.200 -0.023 0.000 1.095 110 S HN 0.652 nan 8.310 nan 0.000 0.476 111 F N 0.551 119.903 119.950 -0.995 0.000 2.619 111 F HA 0.745 5.271 4.527 -0.003 0.000 0.308 111 F C -1.236 174.225 175.800 -0.565 0.000 1.097 111 F CA 0.001 57.508 58.000 -0.821 0.000 0.953 111 F CB 2.235 40.432 39.000 -1.339 0.000 1.287 111 F HN 0.790 nan 8.300 nan 0.000 0.446 112 T N 2.849 116.718 114.554 -1.142 0.000 3.032 112 T HA 0.547 4.895 4.350 -0.003 0.000 0.312 112 T C -1.532 172.659 174.700 -0.848 0.000 1.078 112 T CA -0.799 60.898 62.100 -0.671 0.000 1.028 112 T CB 1.478 70.173 68.868 -0.288 0.000 1.091 112 T HN 0.710 nan 8.240 nan 0.000 0.457 113 S N 3.078 118.490 115.700 -0.479 0.000 2.541 113 S HA 0.809 5.277 4.470 -0.003 0.000 0.280 113 S C -1.508 173.069 174.600 -0.039 0.000 1.112 113 S CA -0.830 57.258 58.200 -0.185 0.000 0.925 113 S CB 1.311 64.517 63.200 0.009 0.000 1.067 113 S HN 0.609 nan 8.310 nan 0.000 0.479 114 K N 2.449 122.851 120.400 0.002 0.000 2.469 114 K HA 0.584 4.902 4.320 -0.003 0.000 0.254 114 K C -1.535 175.068 176.600 0.006 0.000 0.939 114 K CA -0.724 55.562 56.287 -0.002 0.000 0.812 114 K CB 2.153 34.640 32.500 -0.021 0.000 1.301 114 K HN 0.600 nan 8.250 nan 0.000 0.433 115 L N 3.291 124.507 121.223 -0.012 0.000 2.388 115 L HA 0.364 4.702 4.340 -0.003 0.000 0.267 115 L C -0.689 176.172 176.870 -0.014 0.000 0.995 115 L CA -0.963 53.858 54.840 -0.031 0.000 0.864 115 L CB 1.134 43.133 42.059 -0.100 0.000 1.216 115 L HN 0.329 nan 8.230 nan 0.000 0.430 116 K N 2.195 122.592 120.400 -0.006 0.000 2.258 116 K HA 0.454 4.773 4.320 -0.003 0.000 0.284 116 K C -0.197 176.403 176.600 -0.001 0.000 1.051 116 K CA -0.309 55.980 56.287 0.003 0.000 0.923 116 K CB 2.136 34.636 32.500 -0.000 0.000 1.046 116 K HN 0.341 nan 8.250 nan 0.000 0.474 117 S N 1.151 116.854 115.700 0.004 0.000 2.713 117 S HA 0.076 4.545 4.470 -0.003 0.000 0.283 117 S C 1.252 175.844 174.600 -0.013 0.000 1.161 117 S CA -0.690 57.510 58.200 0.001 0.000 0.999 117 S CB 0.803 64.010 63.200 0.011 0.000 1.039 117 S HN 0.784 nan 8.310 nan 0.000 0.548 118 N N -0.079 118.612 118.700 -0.015 0.000 2.422 118 N HA -0.029 4.709 4.740 -0.003 0.000 0.181 118 N C -0.287 175.194 175.510 -0.049 0.000 1.080 118 N CA 0.076 53.106 53.050 -0.034 0.000 0.893 118 N CB 0.069 38.541 38.487 -0.024 0.000 0.973 118 N HN 0.254 nan 8.380 nan 0.000 0.456 119 S N 1.223 116.905 115.700 -0.030 0.000 2.498 119 S HA 0.059 4.527 4.470 -0.003 0.000 0.314 119 S C -0.262 174.307 174.600 -0.051 0.000 1.141 119 S CA -0.191 57.993 58.200 -0.028 0.000 1.087 119 S CB -0.816 62.384 63.200 -0.001 0.000 1.178 119 S HN 0.442 nan 8.310 nan 0.000 0.533 120 T N 2.251 116.736 114.554 -0.115 0.000 2.452 120 T HA -0.260 4.088 4.350 -0.003 0.000 0.437 120 T C 0.192 174.764 174.700 -0.213 0.000 1.090 120 T CA 0.958 62.900 62.100 -0.263 0.000 3.910 120 T CB -1.631 67.121 68.868 -0.193 0.000 0.584 120 T HN 0.973 nan 8.240 nan 0.000 0.203 121 H N -1.508 117.559 119.070 -0.004 0.000 3.071 121 H HA -0.093 4.461 4.556 -0.003 0.000 0.243 121 H C -0.174 175.154 175.328 -0.000 0.000 1.221 121 H CA 0.646 56.692 56.048 -0.004 0.000 1.109 121 H CB -1.230 28.529 29.762 -0.005 0.000 1.236 121 H HN 0.624 nan 8.280 nan 0.000 0.332 122 E N 1.559 121.808 120.200 0.082 0.000 1.972 122 E HA 0.117 4.466 4.350 -0.003 0.000 0.292 122 E C 0.007 176.638 176.600 0.052 0.000 1.193 122 E CA 0.075 56.514 56.400 0.065 0.000 1.228 122 E CB -0.027 29.701 29.700 0.046 0.000 1.167 122 E HN 0.277 nan 8.360 nan 0.000 0.479 123 T N 2.153 116.744 114.554 0.060 0.000 2.780 123 T HA 0.279 4.628 4.350 -0.003 0.000 0.294 123 T C 0.293 175.015 174.700 0.036 0.000 0.949 123 T CA -0.563 61.561 62.100 0.040 0.000 1.074 123 T CB 0.478 69.369 68.868 0.038 0.000 0.910 123 T HN 0.069 nan 8.240 nan 0.000 0.501 124 N N 1.473 120.191 118.700 0.030 0.000 2.370 124 N HA 0.779 5.517 4.740 -0.003 0.000 0.303 124 N C -0.927 174.606 175.510 0.038 0.000 1.103 124 N CA -0.610 52.468 53.050 0.046 0.000 0.848 124 N CB 1.825 40.348 38.487 0.060 0.000 1.235 124 N HN 0.826 nan 8.380 nan 0.000 0.496 125 A N 0.834 123.687 122.820 0.056 0.000 2.574 125 A HA 0.691 5.009 4.320 -0.003 0.000 0.297 125 A C -1.870 175.765 177.584 0.086 0.000 1.062 125 A CA -0.531 51.534 52.037 0.046 0.000 0.686 125 A CB 1.054 20.062 19.000 0.013 0.000 1.285 125 A HN 0.550 nan 8.150 nan 0.000 0.403 126 L N 1.573 122.852 121.223 0.094 0.000 2.408 126 L HA 0.897 5.235 4.340 -0.003 0.000 0.268 126 L C -1.075 175.860 176.870 0.109 0.000 0.986 126 L CA -0.119 54.813 54.840 0.154 0.000 0.820 126 L CB 2.060 44.269 42.059 0.250 0.000 1.303 126 L HN 0.990 nan 8.230 nan 0.000 0.411 127 H N 4.048 123.100 119.070 -0.029 0.000 2.947 127 H HA 0.696 5.250 4.556 -0.003 0.000 0.354 127 H C -1.883 173.370 175.328 -0.125 0.000 1.085 127 H CA -0.630 55.315 56.048 -0.172 0.000 1.253 127 H CB 1.363 31.029 29.762 -0.159 0.000 1.757 127 H HN 0.559 nan 8.280 nan 0.000 0.523 128 F N 3.048 122.458 119.950 -0.899 0.000 2.599 128 F HA 0.678 5.203 4.527 -0.002 0.000 0.311 128 F C -1.616 173.563 175.800 -1.035 0.000 1.076 128 F CA -1.394 56.051 58.000 -0.924 0.000 0.937 128 F CB 1.885 40.311 39.000 -0.956 0.000 1.282 128 F HN 0.611 nan 8.300 nan 0.000 0.460 129 M N 3.361 122.605 119.600 -0.594 0.000 2.277 129 M HA 0.589 5.068 4.480 -0.003 0.000 0.282 129 M C -2.555 173.459 176.300 -0.477 0.000 1.074 129 M CA -0.289 54.766 55.300 -0.408 0.000 0.954 129 M CB 1.864 34.312 32.600 -0.253 0.000 1.672 129 M HN 0.700 nan 8.290 nan 0.000 0.471 130 F N 3.807 123.725 119.950 -0.055 0.000 2.449 130 F HA 0.463 4.988 4.527 -0.003 0.000 0.342 130 F C 0.725 176.413 175.800 -0.186 0.000 1.127 130 F CA -0.528 57.324 58.000 -0.245 0.000 0.975 130 F CB 1.332 40.004 39.000 -0.547 0.000 1.146 130 F HN 0.603 nan 8.300 nan 0.000 0.444 131 N N 1.738 120.424 118.700 -0.023 0.000 2.171 131 N HA 0.029 4.767 4.740 -0.003 0.000 0.212 131 N C -0.699 174.818 175.510 0.013 0.000 1.184 131 N CA 0.292 53.368 53.050 0.043 0.000 0.888 131 N CB 0.974 39.490 38.487 0.049 0.000 1.038 131 N HN 0.624 nan 8.380 nan 0.000 0.517 132 Q N 0.183 119.913 119.800 -0.117 0.000 2.313 132 Q HA 0.235 4.573 4.340 -0.003 0.000 0.255 132 Q C -1.751 174.170 176.000 -0.131 0.000 0.944 132 Q CA -0.332 55.455 55.803 -0.027 0.000 0.881 132 Q CB 1.042 29.798 28.738 0.030 0.000 1.375 132 Q HN -0.129 nan 8.270 nan 0.000 0.422 133 F N 0.943 120.987 119.950 0.156 0.000 2.432 133 F HA 0.583 5.108 4.527 -0.003 0.000 0.329 133 F C 0.829 176.685 175.800 0.093 0.000 1.076 133 F CA -0.319 57.758 58.000 0.127 0.000 1.018 133 F CB 1.938 40.971 39.000 0.056 0.000 1.201 133 F HN 0.490 nan 8.300 nan 0.000 0.489 134 S N 0.572 116.421 115.700 0.248 0.000 2.648 134 S HA 0.399 4.867 4.470 -0.003 0.000 0.305 134 S C 0.693 175.368 174.600 0.125 0.000 1.094 134 S CA -0.804 57.488 58.200 0.154 0.000 0.983 134 S CB 1.914 65.180 63.200 0.109 0.000 1.101 134 S HN 0.624 nan 8.310 nan 0.000 0.514 135 K N 0.785 121.237 120.400 0.086 0.000 2.113 135 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 135 K C 0.047 176.676 176.600 0.050 0.000 1.047 135 K CA 2.152 58.475 56.287 0.061 0.000 0.928 135 K CB -0.454 32.073 32.500 0.045 0.000 0.716 135 K HN 0.734 nan 8.250 nan 0.000 0.446 136 D N 0.282 120.712 120.400 0.049 0.000 2.434 136 D HA 0.117 4.755 4.640 -0.003 0.000 0.275 136 D C -1.422 174.902 176.300 0.041 0.000 1.172 136 D CA -0.372 53.648 54.000 0.033 0.000 0.916 136 D CB 0.653 41.464 40.800 0.018 0.000 1.041 136 D HN 0.023 nan 8.370 nan 0.000 0.501 137 Q N 2.495 122.329 119.800 0.057 0.000 2.681 137 Q HA 0.185 4.523 4.340 -0.003 0.000 0.222 137 Q C 0.628 176.645 176.000 0.029 0.000 1.258 137 Q CA -0.011 55.840 55.803 0.081 0.000 1.014 137 Q CB 0.483 29.301 28.738 0.134 0.000 1.384 137 Q HN 0.306 nan 8.270 nan 0.000 0.570 138 K N 0.941 121.330 120.400 -0.019 0.000 2.362 138 K HA -0.114 4.204 4.320 -0.003 0.000 0.200 138 K C 0.228 176.698 176.600 -0.216 0.000 1.046 138 K CA 1.222 57.445 56.287 -0.107 0.000 0.952 138 K CB 0.338 32.753 32.500 -0.142 0.000 0.753 138 K HN 0.559 nan 8.250 nan 0.000 0.466 139 D N 0.164 120.485 120.400 -0.132 0.000 2.328 139 D HA 0.011 4.650 4.640 -0.003 0.000 0.226 139 D C 0.286 176.509 176.300 -0.128 0.000 1.066 139 D CA 0.182 54.040 54.000 -0.237 0.000 0.861 139 D CB 0.031 40.758 40.800 -0.122 0.000 0.912 139 D HN 0.062 nan 8.370 nan 0.000 0.521 140 L N 0.353 121.572 121.223 -0.007 0.000 2.342 140 L HA 0.488 4.826 4.340 -0.003 0.000 0.271 140 L C -0.301 176.609 176.870 0.067 0.000 1.008 140 L CA -1.097 53.767 54.840 0.039 0.000 0.818 140 L CB 2.486 44.566 42.059 0.035 0.000 1.296 140 L HN -0.195 nan 8.230 nan 0.000 0.427 141 I N 3.643 124.253 120.570 0.066 0.000 2.330 141 I HA 0.339 4.507 4.170 -0.003 0.000 0.289 141 I C -0.522 175.609 176.117 0.024 0.000 1.001 141 I CA -0.359 60.972 61.300 0.052 0.000 1.193 141 I CB 1.428 39.434 38.000 0.011 0.000 1.345 141 I HN 0.310 nan 8.210 nan 0.000 0.461 142 L N 6.890 128.119 121.223 0.011 0.000 2.309 142 L HA 0.519 4.857 4.340 -0.003 0.000 0.282 142 L C -0.380 176.483 176.870 -0.013 0.000 1.036 142 L CA -0.519 54.315 54.840 -0.009 0.000 0.806 142 L CB 1.477 43.525 42.059 -0.018 0.000 1.220 142 L HN 0.566 nan 8.230 nan 0.000 0.429 143 Q N 1.055 120.842 119.800 -0.021 0.000 2.397 143 Q HA 0.622 4.960 4.340 -0.003 0.000 0.275 143 Q C 0.196 176.174 176.000 -0.037 0.000 1.090 143 Q CA -0.128 55.659 55.803 -0.026 0.000 0.809 143 Q CB 2.670 31.394 28.738 -0.023 0.000 1.362 143 Q HN 0.833 nan 8.270 nan 0.000 0.431 144 G N 1.990 110.767 108.800 -0.038 0.000 2.528 144 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.262 144 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.262 144 G C -0.121 174.758 174.900 -0.036 0.000 1.200 144 G CA 0.164 45.239 45.100 -0.041 0.000 0.951 144 G HN 0.720 nan 8.290 nan 0.000 0.566 145 D N 1.810 122.188 120.400 -0.036 0.000 2.349 145 D HA 0.403 5.041 4.640 -0.003 0.000 0.224 145 D C 1.525 177.803 176.300 -0.037 0.000 1.029 145 D CA 1.034 55.016 54.000 -0.031 0.000 0.879 145 D CB -0.295 40.489 40.800 -0.025 0.000 0.906 145 D HN 0.897 nan 8.370 nan 0.000 0.528 146 A N 0.931 123.722 122.820 -0.047 0.000 2.477 146 A HA 0.432 4.750 4.320 -0.003 0.000 0.246 146 A C 0.750 178.300 177.584 -0.056 0.000 1.078 146 A CA 0.105 52.104 52.037 -0.064 0.000 0.770 146 A CB 0.124 19.076 19.000 -0.080 0.000 1.011 146 A HN 0.168 nan 8.150 nan 0.000 0.494 147 T N -0.779 113.734 114.554 -0.067 0.000 2.894 147 T HA 0.740 5.088 4.350 -0.003 0.000 0.309 147 T C -0.365 174.291 174.700 -0.073 0.000 1.208 147 T CA -0.079 61.990 62.100 -0.052 0.000 1.016 147 T CB 1.421 70.272 68.868 -0.029 0.000 1.192 147 T HN 1.231 nan 8.240 nan 0.000 0.491 148 T N -1.824 112.705 114.554 -0.041 0.000 2.942 148 T HA 0.761 5.109 4.350 -0.003 0.000 0.289 148 T C 1.179 175.905 174.700 0.043 0.000 1.044 148 T CA -0.071 62.020 62.100 -0.015 0.000 1.023 148 T CB 1.135 70.032 68.868 0.048 0.000 1.123 148 T HN 2.171 nan 8.240 nan 0.000 0.512 149 G N 0.669 109.525 108.800 0.094 0.000 2.232 149 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.226 149 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.226 149 G C 0.283 175.228 174.900 0.075 0.000 0.996 149 G CA -0.032 45.125 45.100 0.095 0.000 0.626 149 G HN 1.074 nan 8.290 nan 0.000 0.509 150 T N 2.133 116.721 114.554 0.055 0.000 2.775 150 T HA 0.451 4.799 4.350 -0.003 0.000 0.287 150 T C 0.560 175.299 174.700 0.065 0.000 0.909 150 T CA 0.919 63.048 62.100 0.048 0.000 1.081 150 T CB 0.331 69.218 68.868 0.031 0.000 0.891 150 T HN 0.466 nan 8.240 nan 0.000 0.544 151 D N 2.135 122.575 120.400 0.068 0.000 3.090 151 D HA -0.145 4.494 4.640 -0.003 0.000 0.215 151 D C 1.098 177.462 176.300 0.106 0.000 1.140 151 D CA 1.487 55.533 54.000 0.076 0.000 0.937 151 D CB -1.434 39.407 40.800 0.068 0.000 1.108 151 D HN 1.040 nan 8.370 nan 0.000 0.420 152 G N -0.959 107.918 108.800 0.128 0.000 2.176 152 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.252 152 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.252 152 G C 0.036 175.115 174.900 0.298 0.000 1.024 152 G CA 0.281 45.493 45.100 0.188 0.000 0.755 152 G HN 0.453 nan 8.290 nan 0.000 0.507 153 N N -1.106 117.731 118.700 0.228 0.000 2.545 153 N HA 0.743 5.481 4.740 -0.003 0.000 0.289 153 N C -0.791 174.686 175.510 -0.056 0.000 1.279 153 N CA -0.838 52.328 53.050 0.194 0.000 0.824 153 N CB 1.541 40.094 38.487 0.109 0.000 1.395 153 N HN 0.288 nan 8.380 nan 0.000 0.526 154 L N 1.032 122.036 121.223 -0.364 0.000 2.298 154 L HA 0.397 4.736 4.340 -0.003 0.000 0.284 154 L C -0.720 175.995 176.870 -0.258 0.000 1.013 154 L CA -0.258 54.270 54.840 -0.520 0.000 0.824 154 L CB 0.686 42.123 42.059 -1.035 0.000 1.221 154 L HN 0.301 nan 8.230 nan 0.000 0.418 155 E N 6.056 126.160 120.200 -0.160 0.000 2.055 155 E HA 0.190 4.539 4.350 -0.003 0.000 0.274 155 E C 0.728 177.268 176.600 -0.099 0.000 0.949 155 E CA -0.185 56.162 56.400 -0.089 0.000 0.775 155 E CB 1.708 31.382 29.700 -0.044 0.000 1.097 155 E HN 0.761 nan 8.360 nan 0.000 0.404 156 L N 1.514 122.677 121.223 -0.099 0.000 2.027 156 L HA -0.089 4.249 4.340 -0.003 0.000 0.206 156 L C 1.416 178.250 176.870 -0.060 0.000 1.074 156 L CA 1.218 55.999 54.840 -0.099 0.000 0.745 156 L CB -0.155 41.840 42.059 -0.107 0.000 0.898 156 L HN 0.415 nan 8.230 nan 0.000 0.433 157 T N -2.496 112.037 114.554 -0.035 0.000 2.925 157 T HA 0.287 4.636 4.350 -0.003 0.000 0.285 157 T C 0.030 174.724 174.700 -0.012 0.000 1.021 157 T CA -0.876 61.213 62.100 -0.017 0.000 1.042 157 T CB 1.977 70.847 68.868 0.003 0.000 1.037 157 T HN 0.042 nan 8.240 nan 0.000 0.481 158 R N 1.231 121.726 120.500 -0.009 0.000 2.522 158 R HA 0.290 4.629 4.340 -0.003 0.000 0.284 158 R C -0.447 175.856 176.300 0.004 0.000 1.032 158 R CA -0.302 55.795 56.100 -0.006 0.000 1.049 158 R CB 0.227 30.523 30.300 -0.006 0.000 0.956 158 R HN 0.614 nan 8.270 nan 0.000 0.422 159 V N 3.327 123.244 119.914 0.005 0.000 2.427 159 V HA 0.762 4.881 4.120 -0.003 0.000 0.286 159 V C -0.341 175.761 176.094 0.013 0.000 1.034 159 V CA 0.832 63.140 62.300 0.012 0.000 0.893 159 V CB 0.880 32.711 31.823 0.013 0.000 0.982 159 V HN 1.144 nan 8.190 nan 0.000 0.452 166 Q N -0.006 119.795 119.800 0.000 0.000 2.293 166 Q HA 0.795 5.134 4.340 -0.003 0.000 0.216 166 Q C 0.378 176.370 176.000 -0.013 0.000 1.003 166 Q CA 0.409 56.210 55.803 -0.003 0.000 0.995 166 Q CB 1.571 30.309 28.738 0.000 0.000 1.172 166 Q HN 1.065 nan 8.270 nan 0.000 0.518 167 G N 0.058 108.845 108.800 -0.021 0.000 2.406 167 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.680 167 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.680 167 G C -0.557 174.327 174.900 -0.028 0.000 1.338 167 G CA -0.281 44.799 45.100 -0.033 0.000 0.941 167 G HN 0.511 nan 8.290 nan 0.000 0.633 168 S N -1.030 114.650 115.700 -0.034 0.000 2.525 168 S HA 0.438 4.906 4.470 -0.003 0.000 0.282 168 S C 0.758 175.353 174.600 -0.008 0.000 1.324 168 S CA 1.412 59.601 58.200 -0.018 0.000 1.025 168 S CB 0.496 63.684 63.200 -0.020 0.000 0.820 168 S HN 2.066 nan 8.310 nan 0.000 0.514 169 S N 1.204 116.907 115.700 0.004 0.000 2.564 169 S HA 0.734 5.202 4.470 -0.003 0.000 0.274 169 S C -1.656 172.942 174.600 -0.004 0.000 1.124 169 S CA -0.642 57.556 58.200 -0.002 0.000 0.869 169 S CB 1.467 64.668 63.200 0.002 0.000 1.105 169 S HN 0.636 nan 8.310 nan 0.000 0.472 170 V N 2.091 121.992 119.914 -0.022 0.000 2.777 170 V HA 0.861 4.979 4.120 -0.003 0.000 0.306 170 V C 0.229 176.293 176.094 -0.050 0.000 1.112 170 V CA -0.114 62.162 62.300 -0.039 0.000 0.917 170 V CB 1.657 33.446 31.823 -0.056 0.000 1.018 170 V HN 1.126 nan 8.190 nan 0.000 0.426 171 G N 4.004 112.768 108.800 -0.061 0.000 2.733 171 G HA2 0.791 4.750 3.960 -0.003 0.000 0.297 171 G HA3 0.791 4.750 3.960 -0.003 0.000 0.297 171 G C -1.583 173.273 174.900 -0.073 0.000 1.422 171 G CA -0.825 44.237 45.100 -0.063 0.000 0.942 171 G HN 0.575 nan 8.290 nan 0.000 0.510 172 R N -0.258 120.208 120.500 -0.057 0.000 2.771 172 R HA 0.791 5.129 4.340 -0.003 0.000 0.274 172 R C -1.084 175.204 176.300 -0.020 0.000 0.987 172 R CA -1.002 55.087 56.100 -0.018 0.000 0.908 172 R CB 2.663 32.988 30.300 0.041 0.000 1.213 172 R HN 0.801 nan 8.270 nan 0.000 0.468 173 A N 2.622 125.420 122.820 -0.037 0.000 2.359 173 A HA 0.678 4.996 4.320 -0.003 0.000 0.303 173 A C -1.354 176.242 177.584 0.019 0.000 1.066 173 A CA -0.618 51.401 52.037 -0.030 0.000 0.730 173 A CB 0.882 19.827 19.000 -0.092 0.000 1.211 173 A HN 0.398 nan 8.150 nan 0.000 0.439 174 L N 2.052 123.318 121.223 0.073 0.000 2.362 174 L HA 0.560 4.898 4.340 -0.003 0.000 0.271 174 L C -0.181 176.788 176.870 0.165 0.000 1.002 174 L CA -0.373 54.522 54.840 0.091 0.000 0.818 174 L CB 1.368 43.424 42.059 -0.005 0.000 1.298 174 L HN 0.695 nan 8.230 nan 0.000 0.420 175 F N 0.946 120.906 119.950 0.017 0.000 2.553 175 F HA -0.018 4.507 4.527 -0.002 0.000 0.356 175 F C 1.081 176.863 175.800 -0.029 0.000 1.142 175 F CA 0.238 58.145 58.000 -0.155 0.000 1.322 175 F CB 0.464 39.201 39.000 -0.438 0.000 1.126 175 F HN 0.529 nan 8.300 nan 0.000 0.599 176 Y N 3.755 123.509 120.300 -0.909 0.000 2.314 176 Y HA 0.196 4.744 4.550 -0.003 0.000 0.293 176 Y C 1.056 176.706 175.900 -0.416 0.000 1.129 176 Y CA 0.984 58.740 58.100 -0.574 0.000 1.201 176 Y CB -0.353 37.770 38.460 -0.562 0.000 0.999 176 Y HN 0.558 nan 8.280 nan 0.000 0.541 177 A N 1.136 123.741 122.820 -0.358 0.000 2.331 177 A HA 0.430 4.748 4.320 -0.003 0.000 0.283 177 A C -2.471 175.209 177.584 0.160 0.000 1.142 177 A CA -1.533 50.512 52.037 0.014 0.000 0.812 177 A CB -0.175 18.948 19.000 0.205 0.000 1.074 177 A HN 0.144 nan 8.150 nan 0.000 0.497 178 P HA 0.308 nan 4.420 nan 0.000 0.270 178 P C -0.839 176.733 177.300 0.453 0.000 1.223 178 P CA -0.078 63.163 63.100 0.236 0.000 0.785 178 P CB 0.756 32.542 31.700 0.144 0.000 0.923 179 V N 1.650 121.821 119.914 0.430 0.000 2.604 179 V HA 0.207 4.325 4.120 -0.003 0.000 0.305 179 V C -0.068 176.081 176.094 0.091 0.000 1.043 179 V CA -0.496 62.004 62.300 0.333 0.000 0.888 179 V CB 1.420 33.397 31.823 0.257 0.000 0.995 179 V HN 0.565 nan 8.190 nan 0.000 0.429 180 H N 4.108 122.910 119.070 -0.447 0.000 3.008 180 H HA 0.206 4.760 4.556 -0.002 0.000 0.268 180 H C 0.893 175.961 175.328 -0.433 0.000 1.323 180 H CA -0.822 54.586 56.048 -1.068 0.000 1.401 180 H CB 0.747 29.789 29.762 -1.199 0.000 1.556 180 H HN 0.698 nan 8.280 nan 0.000 0.502 181 I N 3.200 123.690 120.570 -0.134 0.000 2.928 181 I HA 0.011 4.180 4.170 -0.003 0.000 0.266 181 I C 0.294 176.516 176.117 0.174 0.000 1.234 181 I CA 0.039 61.396 61.300 0.094 0.000 1.483 181 I CB -0.511 37.628 38.000 0.231 0.000 1.097 181 I HN 0.404 nan 8.210 nan 0.000 0.455 182 W N 1.764 123.000 121.300 -0.108 0.000 3.153 182 W HA 0.678 5.337 4.660 -0.002 0.000 0.316 182 W C -1.471 174.907 176.519 -0.236 0.000 1.255 182 W CA -0.927 56.347 57.345 -0.117 0.000 1.192 182 W CB 0.633 30.105 29.460 0.018 0.000 1.400 182 W HN 0.209 nan 8.180 nan 0.000 0.568 183 E N -0.205 120.040 120.200 0.076 0.000 2.343 183 E HA 0.362 4.710 4.350 -0.003 0.000 0.278 183 E C 0.361 177.138 176.600 0.294 0.000 0.910 183 E CA -0.439 55.936 56.400 -0.041 0.000 0.757 183 E CB 2.108 31.628 29.700 -0.301 0.000 1.218 183 E HN 0.343 nan 8.360 nan 0.000 0.435 184 S N 1.917 117.840 115.700 0.371 0.000 2.462 184 S HA -0.219 4.249 4.470 -0.003 0.000 0.243 184 S C 1.380 176.074 174.600 0.157 0.000 1.003 184 S CA 1.532 59.916 58.200 0.308 0.000 0.970 184 S CB -0.604 62.761 63.200 0.276 0.000 0.762 184 S HN 0.546 nan 8.310 nan 0.000 0.510 185 S N 0.961 116.728 115.700 0.111 0.000 2.535 185 S HA 0.607 5.076 4.470 -0.003 0.000 0.214 185 S C 0.723 175.348 174.600 0.041 0.000 0.980 185 S CA -0.061 58.178 58.200 0.065 0.000 0.907 185 S CB -0.170 63.063 63.200 0.055 0.000 0.790 185 S HN 0.721 nan 8.310 nan 0.000 0.510 186 A N 1.733 124.579 122.820 0.042 0.000 2.440 186 A HA 0.549 4.868 4.320 -0.003 0.000 0.251 186 A C 1.168 178.764 177.584 0.020 0.000 1.089 186 A CA -0.280 51.770 52.037 0.021 0.000 0.779 186 A CB 0.498 19.508 19.000 0.016 0.000 1.022 186 A HN 0.499 nan 8.150 nan 0.000 0.492 187 V N 2.954 122.870 119.914 0.002 0.000 2.951 187 V HA 0.242 4.361 4.120 -0.003 0.000 0.255 187 V C 0.560 176.645 176.094 -0.016 0.000 1.088 187 V CA 1.865 64.159 62.300 -0.009 0.000 1.109 187 V CB -0.056 31.756 31.823 -0.019 0.000 0.724 187 V HN 1.341 nan 8.190 nan 0.000 0.471 188 V N 0.348 120.255 119.914 -0.013 0.000 2.697 188 V HA 0.866 4.985 4.120 -0.003 0.000 0.300 188 V C -0.684 175.408 176.094 -0.003 0.000 1.115 188 V CA 0.066 62.352 62.300 -0.023 0.000 0.912 188 V CB 1.194 32.988 31.823 -0.048 0.000 1.024 188 V HN 0.656 nan 8.190 nan 0.000 0.431 189 A N 5.024 127.857 122.820 0.022 0.000 2.355 189 A HA 1.050 5.368 4.320 -0.003 0.000 0.317 189 A C -0.158 177.476 177.584 0.083 0.000 1.094 189 A CA 0.060 52.146 52.037 0.081 0.000 0.764 189 A CB 1.901 21.001 19.000 0.165 0.000 1.230 189 A HN 2.203 nan 8.150 nan 0.000 0.448 190 S N 0.395 116.160 115.700 0.110 0.000 2.552 190 S HA 0.857 5.326 4.470 -0.003 0.000 0.272 190 S C -0.807 173.890 174.600 0.162 0.000 1.150 190 S CA -0.656 57.584 58.200 0.067 0.000 0.849 190 S CB 0.981 64.136 63.200 -0.075 0.000 1.113 190 S HN 1.814 nan 8.310 nan 0.000 0.458 191 F N -0.904 119.102 119.950 0.092 0.000 2.692 191 F HA 0.937 5.463 4.527 -0.002 0.000 0.320 191 F C -0.853 174.903 175.800 -0.074 0.000 1.123 191 F CA -0.816 57.140 58.000 -0.072 0.000 0.961 191 F CB 1.388 40.427 39.000 0.065 0.000 1.383 191 F HN 0.957 nan 8.300 nan 0.000 0.483 192 E N 1.121 121.389 120.200 0.114 0.000 2.354 192 E HA 0.690 5.038 4.350 -0.003 0.000 0.283 192 E C -2.201 174.432 176.600 0.056 0.000 0.938 192 E CA -0.914 55.529 56.400 0.072 0.000 0.777 192 E CB 2.158 31.826 29.700 -0.052 0.000 1.222 192 E HN 1.270 nan 8.360 nan 0.000 0.423 193 A N 2.484 125.374 122.820 0.117 0.000 2.498 193 A HA 0.849 5.168 4.320 -0.003 0.000 0.298 193 A C -1.039 176.616 177.584 0.119 0.000 1.075 193 A CA -0.511 51.599 52.037 0.121 0.000 0.714 193 A CB 2.372 21.278 19.000 -0.157 0.000 1.299 193 A HN 0.455 nan 8.150 nan 0.000 0.407 194 T N 1.266 115.967 114.554 0.245 0.000 2.956 194 T HA 0.722 5.070 4.350 -0.003 0.000 0.312 194 T C -1.221 173.687 174.700 0.345 0.000 1.151 194 T CA -0.197 61.974 62.100 0.119 0.000 1.024 194 T CB 1.011 69.944 68.868 0.107 0.000 1.140 194 T HN 1.231 nan 8.240 nan 0.000 0.473 195 F N -0.765 119.242 119.950 0.095 0.000 2.654 195 F HA 0.802 5.328 4.527 -0.002 0.000 0.308 195 F C -0.504 175.382 175.800 0.143 0.000 1.108 195 F CA -1.122 56.990 58.000 0.187 0.000 0.957 195 F CB 1.042 40.102 39.000 0.100 0.000 1.309 195 F HN 0.552 nan 8.300 nan 0.000 0.446 196 T N 0.540 115.282 114.554 0.312 0.000 2.856 196 T HA 0.839 5.187 4.350 -0.003 0.000 0.283 196 T C -1.065 173.819 174.700 0.307 0.000 1.008 196 T CA -0.590 61.587 62.100 0.128 0.000 0.997 196 T CB 1.812 70.704 68.868 0.040 0.000 0.992 196 T HN 0.992 nan 8.240 nan 0.000 0.454 197 F N 0.411 120.433 119.950 0.119 0.000 2.613 197 F HA 0.816 5.341 4.527 -0.003 0.000 0.314 197 F C -1.748 174.143 175.800 0.151 0.000 1.075 197 F CA -1.971 56.128 58.000 0.164 0.000 0.945 197 F CB 1.682 40.814 39.000 0.220 0.000 1.310 197 F HN 0.677 nan 8.300 nan 0.000 0.467 198 L N 3.754 125.117 121.223 0.234 0.000 2.406 198 L HA 0.572 4.910 4.340 -0.003 0.000 0.270 198 L C -1.518 175.510 176.870 0.262 0.000 0.982 198 L CA -0.602 54.339 54.840 0.168 0.000 0.843 198 L CB 1.452 43.575 42.059 0.107 0.000 1.225 198 L HN 0.717 nan 8.230 nan 0.000 0.412 199 I N 5.155 125.921 120.570 0.328 0.000 2.312 199 I HA 0.357 4.525 4.170 -0.003 0.000 0.290 199 I C -0.236 175.970 176.117 0.148 0.000 1.008 199 I CA -0.326 61.131 61.300 0.262 0.000 1.226 199 I CB 1.496 39.690 38.000 0.322 0.000 1.371 199 I HN 0.458 nan 8.210 nan 0.000 0.468 200 K N 4.827 125.287 120.400 0.099 0.000 2.397 200 K HA 0.653 4.972 4.320 -0.003 0.000 0.253 200 K C -1.259 175.362 176.600 0.036 0.000 0.932 200 K CA -0.352 55.967 56.287 0.053 0.000 0.795 200 K CB 2.007 34.537 32.500 0.049 0.000 1.159 200 K HN 0.576 nan 8.250 nan 0.000 0.424 201 S N 3.455 119.158 115.700 0.005 0.000 2.537 201 S HA 0.460 4.928 4.470 -0.003 0.000 0.270 201 S C -2.262 172.317 174.600 -0.035 0.000 1.142 201 S CA -1.380 56.817 58.200 -0.004 0.000 0.870 201 S CB 1.539 64.730 63.200 -0.015 0.000 1.112 201 S HN 0.586 nan 8.310 nan 0.000 0.466 202 P HA 0.056 nan 4.420 nan 0.000 0.218 202 P C -0.453 176.800 177.300 -0.079 0.000 1.152 202 P CA 0.691 63.767 63.100 -0.040 0.000 0.826 202 P CB -0.318 31.374 31.700 -0.013 0.000 0.790 203 D N 0.404 120.735 120.400 -0.115 0.000 2.350 203 D HA 0.058 4.696 4.640 -0.003 0.000 0.249 203 D C 0.622 176.801 176.300 -0.202 0.000 1.119 203 D CA -0.198 53.690 54.000 -0.188 0.000 0.886 203 D CB 1.163 41.743 40.800 -0.367 0.000 1.195 203 D HN -0.030 nan 8.370 nan 0.000 0.437 204 S N 0.455 116.022 115.700 -0.222 0.000 2.561 204 S HA -0.070 4.398 4.470 -0.003 0.000 0.225 204 S C 0.101 174.388 174.600 -0.522 0.000 0.977 204 S CA 0.274 58.273 58.200 -0.334 0.000 0.926 204 S CB -0.238 62.754 63.200 -0.347 0.000 0.769 204 S HN 0.452 nan 8.310 nan 0.000 0.533 205 H N 0.889 119.852 119.070 -0.178 0.000 2.423 205 H HA 0.330 4.885 4.556 -0.003 0.000 0.237 205 H C -2.839 172.355 175.328 -0.222 0.000 1.391 205 H CA -1.604 54.346 56.048 -0.164 0.000 1.453 205 H CB 0.573 30.258 29.762 -0.129 0.000 1.484 205 H HN 0.170 nan 8.280 nan 0.000 0.505 206 P HA 0.314 nan 4.420 nan 0.000 0.286 206 P C -0.611 176.705 177.300 0.027 0.000 1.261 206 P CA -0.737 62.332 63.100 -0.051 0.000 0.821 206 P CB 1.407 33.098 31.700 -0.014 0.000 1.013 207 A N 1.748 124.672 122.820 0.173 0.000 2.276 207 A HA 0.597 4.916 4.320 -0.003 0.000 0.300 207 A C -0.363 176.916 177.584 -0.509 0.000 1.235 207 A CA 0.139 52.079 52.037 -0.162 0.000 0.867 207 A CB -0.391 18.635 19.000 0.043 0.000 1.137 207 A HN 0.565 nan 8.150 nan 0.000 0.527 208 D N 0.330 120.229 120.400 -0.835 0.000 2.622 208 D HA 0.660 5.298 4.640 -0.003 0.000 0.255 208 D C -0.540 175.572 176.300 -0.314 0.000 1.246 208 D CA 0.527 54.215 54.000 -0.519 0.000 0.795 208 D CB 1.844 42.575 40.800 -0.117 0.000 1.369 208 D HN 0.825 nan 8.370 nan 0.000 0.425 209 G N 0.795 109.634 108.800 0.066 0.000 2.760 209 G HA2 0.612 4.571 3.960 -0.003 0.000 0.296 209 G HA3 0.612 4.571 3.960 -0.003 0.000 0.296 209 G C -1.349 173.604 174.900 0.087 0.000 1.427 209 G CA -0.450 44.761 45.100 0.185 0.000 1.109 209 G HN 0.448 nan 8.290 nan 0.000 0.553 210 I N 0.776 121.354 120.570 0.013 0.000 2.730 210 I HA 0.799 4.967 4.170 -0.003 0.000 0.298 210 I C -0.026 176.045 176.117 -0.076 0.000 1.089 210 I CA -1.096 60.161 61.300 -0.070 0.000 1.041 210 I CB 2.466 40.375 38.000 -0.151 0.000 1.235 210 I HN 0.731 nan 8.210 nan 0.000 0.423 211 A N 4.229 126.992 122.820 -0.095 0.000 2.547 211 A HA 0.671 4.989 4.320 -0.003 0.000 0.297 211 A C -1.608 175.962 177.584 -0.023 0.000 1.056 211 A CA -0.423 51.606 52.037 -0.013 0.000 0.688 211 A CB 1.511 20.513 19.000 0.003 0.000 1.282 211 A HN 0.573 nan 8.150 nan 0.000 0.400 212 F N 2.913 122.828 119.950 -0.058 0.000 2.404 212 F HA 0.798 5.323 4.527 -0.003 0.000 0.339 212 F C -0.726 175.144 175.800 0.117 0.000 1.105 212 F CA -1.191 56.743 58.000 -0.110 0.000 1.087 212 F CB 0.732 39.784 39.000 0.087 0.000 1.143 212 F HN 0.654 nan 8.300 nan 0.000 0.491 213 F N 4.655 124.005 119.950 -0.999 0.000 2.643 213 F HA 0.800 5.325 4.527 -0.003 0.000 0.314 213 F C -2.043 173.274 175.800 -0.805 0.000 1.096 213 F CA -1.680 55.885 58.000 -0.726 0.000 0.953 213 F CB 1.266 40.022 39.000 -0.406 0.000 1.345 213 F HN 0.303 nan 8.300 nan 0.000 0.468 214 I N 2.484 122.890 120.570 -0.275 0.000 2.499 214 I HA 0.584 4.753 4.170 -0.003 0.000 0.288 214 I C -0.710 175.427 176.117 0.033 0.000 1.048 214 I CA -0.530 60.617 61.300 -0.254 0.000 1.062 214 I CB 2.072 39.953 38.000 -0.199 0.000 1.238 214 I HN 0.918 nan 8.210 nan 0.000 0.426 215 S N 4.342 120.079 115.700 0.060 0.000 2.806 215 S HA 0.532 5.000 4.470 -0.003 0.000 0.306 215 S C -0.900 173.742 174.600 0.071 0.000 1.167 215 S CA -1.068 57.200 58.200 0.112 0.000 0.847 215 S CB 1.612 64.936 63.200 0.206 0.000 1.216 215 S HN 0.631 nan 8.310 nan 0.000 0.532 216 N N 1.082 119.822 118.700 0.067 0.000 2.508 216 N HA 0.088 4.827 4.740 -0.003 0.000 0.264 216 N C 1.716 177.250 175.510 0.039 0.000 1.216 216 N CA -0.168 52.917 53.050 0.059 0.000 0.943 216 N CB 0.315 38.832 38.487 0.049 0.000 1.113 216 N HN 0.923 nan 8.380 nan 0.000 0.447 217 I N -1.641 118.948 120.570 0.032 0.000 2.399 217 I HA -0.261 3.908 4.170 -0.003 0.000 0.254 217 I C 0.366 176.463 176.117 -0.033 0.000 1.146 217 I CA 1.740 63.038 61.300 -0.003 0.000 1.412 217 I CB -0.406 37.584 38.000 -0.017 0.000 1.076 217 I HN 0.427 nan 8.210 nan 0.000 0.432 218 D N 1.090 121.475 120.400 -0.025 0.000 2.388 218 D HA 0.067 4.706 4.640 -0.003 0.000 0.221 218 D C 0.876 177.161 176.300 -0.024 0.000 1.133 218 D CA -0.157 53.821 54.000 -0.037 0.000 0.831 218 D CB -0.196 40.581 40.800 -0.039 0.000 0.962 218 D HN 0.282 nan 8.370 nan 0.000 0.502 219 S N 0.549 116.246 115.700 -0.004 0.000 2.558 219 S HA 0.258 4.726 4.470 -0.003 0.000 0.291 219 S C 0.139 174.726 174.600 -0.022 0.000 1.306 219 S CA -0.096 58.100 58.200 -0.006 0.000 1.056 219 S CB 0.173 63.399 63.200 0.043 0.000 0.836 219 S HN 0.434 nan 8.310 nan 0.000 0.504 220 S N 3.947 119.615 115.700 -0.054 0.000 2.579 220 S HA 0.510 4.979 4.470 -0.003 0.000 0.272 220 S C -0.484 174.054 174.600 -0.102 0.000 1.141 220 S CA -1.074 57.089 58.200 -0.063 0.000 0.843 220 S CB 0.551 63.720 63.200 -0.051 0.000 1.122 220 S HN 0.724 nan 8.310 nan 0.000 0.468 221 I N 3.114 123.619 120.570 -0.108 0.000 2.828 221 I HA 0.086 4.255 4.170 -0.003 0.000 0.292 221 I C -1.792 174.257 176.117 -0.114 0.000 1.206 221 I CA -0.748 60.470 61.300 -0.137 0.000 1.420 221 I CB -0.225 37.708 38.000 -0.112 0.000 1.368 221 I HN 0.467 nan 8.210 nan 0.000 0.556 222 P HA 0.113 nan 4.420 nan 0.000 0.279 222 P C -0.533 176.723 177.300 -0.073 0.000 1.239 222 P CA -0.434 62.611 63.100 -0.092 0.000 0.789 222 P CB 0.797 32.441 31.700 -0.094 0.000 0.933 223 S N 1.504 117.172 115.700 -0.054 0.000 2.626 223 S HA 0.242 4.710 4.470 -0.003 0.000 0.303 223 S C 1.541 176.116 174.600 -0.043 0.000 1.256 223 S CA 1.031 59.204 58.200 -0.045 0.000 1.069 223 S CB -0.807 62.372 63.200 -0.035 0.000 0.807 223 S HN 0.941 nan 8.310 nan 0.000 0.500 224 G N 2.557 111.330 108.800 -0.045 0.000 2.198 224 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.260 224 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.260 224 G C 0.409 175.278 174.900 -0.052 0.000 1.025 224 G CA 0.298 45.371 45.100 -0.044 0.000 0.769 224 G HN 1.208 nan 8.290 nan 0.000 0.507 225 S N -0.193 115.469 115.700 -0.064 0.000 2.667 225 S HA 0.469 4.938 4.470 -0.003 0.000 0.251 225 S C 1.045 175.592 174.600 -0.088 0.000 1.075 225 S CA 0.631 58.787 58.200 -0.073 0.000 1.130 225 S CB -0.002 63.137 63.200 -0.101 0.000 0.795 225 S HN 1.359 nan 8.310 nan 0.000 0.462 226 T N -1.782 112.723 114.554 -0.081 0.000 2.698 226 T HA 0.618 4.967 4.350 -0.003 0.000 0.295 226 T C 1.385 176.006 174.700 -0.132 0.000 1.007 226 T CA 0.049 62.098 62.100 -0.084 0.000 0.980 226 T CB 0.026 68.856 68.868 -0.063 0.000 1.036 226 T HN 1.161 nan 8.240 nan 0.000 0.526 227 G N 1.914 110.641 108.800 -0.120 0.000 2.652 227 G HA2 -0.425 3.533 3.960 -0.003 0.000 0.318 227 G HA3 -0.425 3.533 3.960 -0.003 0.000 0.318 227 G C 0.903 175.364 174.900 -0.732 0.000 1.295 227 G CA 1.079 46.009 45.100 -0.282 0.000 0.999 227 G HN 1.260 nan 8.290 nan 0.000 0.548 228 R N 0.588 120.454 120.500 -1.057 0.000 2.293 228 R HA 0.157 4.496 4.340 -0.003 0.000 0.219 228 R C 2.215 178.311 176.300 -0.340 0.000 1.091 228 R CA 1.628 57.139 56.100 -0.981 0.000 1.004 228 R CB -0.411 29.542 30.300 -0.578 0.000 0.865 228 R HN 0.463 nan 8.270 nan 0.000 0.469 229 L N 1.326 122.426 121.223 -0.205 0.000 2.612 229 L HA 0.172 4.511 4.340 -0.003 0.000 0.230 229 L C 0.487 177.354 176.870 -0.005 0.000 1.140 229 L CA -0.023 54.812 54.840 -0.007 0.000 0.896 229 L CB -0.269 41.792 42.059 0.003 0.000 1.065 229 L HN 0.218 nan 8.230 nan 0.000 0.447 230 L N 0.483 121.660 121.223 -0.077 0.000 3.970 230 L HA -0.330 4.009 4.340 -0.003 0.000 0.425 230 L C 1.286 178.050 176.870 -0.178 0.000 1.162 230 L CA 0.451 55.244 54.840 -0.077 0.000 0.968 230 L CB -2.462 39.572 42.059 -0.041 0.000 1.896 230 L HN 0.577 nan 8.230 nan 0.000 1.006 231 G N -1.312 107.378 108.800 -0.182 0.000 2.168 231 G HA2 -0.339 3.620 3.960 -0.003 0.000 0.263 231 G HA3 -0.339 3.620 3.960 -0.003 0.000 0.263 231 G C 0.690 175.354 174.900 -0.394 0.000 0.977 231 G CA 0.669 45.628 45.100 -0.236 0.000 0.659 231 G HN 0.449 nan 8.290 nan 0.000 0.533 232 L N -2.204 118.715 121.223 -0.507 0.000 2.445 232 L HA 0.476 4.815 4.340 -0.003 0.000 0.207 232 L C 0.754 177.102 176.870 -0.870 0.000 1.053 232 L CA 0.161 54.470 54.840 -0.885 0.000 0.841 232 L CB 0.142 41.392 42.059 -1.348 0.000 1.074 232 L HN 0.110 nan 8.230 nan 0.000 0.479 233 F N 0.194 120.048 119.950 -0.161 0.000 2.492 233 F HA 0.390 4.915 4.527 -0.003 0.000 0.327 233 F C -1.618 174.120 175.800 -0.104 0.000 1.079 233 F CA -2.326 55.603 58.000 -0.118 0.000 0.967 233 F CB 0.486 39.426 39.000 -0.100 0.000 1.169 233 F HN -0.271 nan 8.300 nan 0.000 0.472 234 P HA 0.037 nan 4.420 nan 0.000 0.235 234 P C -0.795 176.518 177.300 0.022 0.000 1.177 234 P CA 0.898 64.016 63.100 0.030 0.000 0.785 234 P CB 0.321 32.030 31.700 0.015 0.000 0.885 235 D N -2.026 118.396 120.400 0.037 0.000 2.639 235 D HA 0.374 5.013 4.640 -0.003 0.000 0.271 235 D C -0.656 175.621 176.300 -0.037 0.000 1.254 235 D CA -1.114 52.882 54.000 -0.007 0.000 0.810 235 D CB 0.095 40.885 40.800 -0.017 0.000 1.351 235 D HN -0.157 nan 8.370 nan 0.000 0.427 236 A N 0.514 123.297 122.820 -0.062 0.000 2.648 236 A HA 0.204 4.522 4.320 -0.003 0.000 0.269 236 A C -0.014 177.501 177.584 -0.115 0.000 1.392 236 A CA -0.394 51.583 52.037 -0.099 0.000 1.019 236 A CB -1.429 17.523 19.000 -0.080 0.000 1.009 236 A HN 0.453 nan 8.150 nan 0.000 0.565 237 N N 0.000 118.629 118.700 -0.118 0.000 1.763 237 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 237 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 237 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667