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 1qgl_1_A 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 SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 D N 1.454 121.861 120.400 0.012 0.000 2.360 2 D HA 0.435 5.074 4.640 -0.001 0.000 0.242 2 D C 0.242 176.567 176.300 0.041 0.000 1.184 2 D CA 0.642 54.650 54.000 0.014 0.000 0.930 2 D CB 0.946 41.730 40.800 -0.025 0.000 1.161 2 D HN 0.395 nan 8.370 nan 0.000 0.447 3 T N 1.383 115.972 114.554 0.058 0.000 2.794 3 T HA 0.462 4.812 4.350 -0.001 0.000 0.280 3 T C -0.011 174.739 174.700 0.082 0.000 0.987 3 T CA -0.584 61.568 62.100 0.086 0.000 0.993 3 T CB 0.743 69.671 68.868 0.100 0.000 0.939 3 T HN 0.119 nan 8.240 nan 0.000 0.449 4 I N 3.463 124.098 120.570 0.108 0.000 2.533 4 I HA 0.486 4.656 4.170 -0.001 0.000 0.290 4 I C -0.571 175.641 176.117 0.159 0.000 1.056 4 I CA -0.907 60.447 61.300 0.089 0.000 1.057 4 I CB 1.958 39.914 38.000 -0.072 0.000 1.240 4 I HN 0.326 nan 8.210 nan 0.000 0.423 5 V N 4.854 124.851 119.914 0.138 0.000 2.531 5 V HA 0.909 5.029 4.120 -0.001 0.000 0.301 5 V C -0.085 176.105 176.094 0.161 0.000 1.034 5 V CA -0.402 61.993 62.300 0.158 0.000 0.865 5 V CB 1.829 33.735 31.823 0.138 0.000 0.995 5 V HN 0.943 nan 8.190 nan 0.000 0.424 6 A N 4.093 127.032 122.820 0.198 0.000 2.606 6 A HA 0.888 5.208 4.320 -0.001 0.000 0.293 6 A C -1.584 176.138 177.584 0.230 0.000 1.082 6 A CA -0.552 51.607 52.037 0.204 0.000 0.685 6 A CB 2.149 21.241 19.000 0.152 0.000 1.284 6 A HN 0.608 nan 8.150 nan 0.000 0.408 7 V N 2.162 122.240 119.914 0.274 0.000 2.357 7 V HA 0.441 4.560 4.120 -0.001 0.000 0.284 7 V C -0.201 175.991 176.094 0.163 0.000 1.018 7 V CA -0.322 62.118 62.300 0.232 0.000 0.841 7 V CB 1.215 33.216 31.823 0.298 0.000 0.991 7 V HN 0.966 nan 8.190 nan 0.000 0.437 8 E N 5.315 125.567 120.200 0.087 0.000 2.179 8 E HA 0.625 4.975 4.350 -0.001 0.000 0.275 8 E C -1.411 175.125 176.600 -0.106 0.000 0.945 8 E CA -0.970 55.441 56.400 0.019 0.000 0.792 8 E CB 1.883 31.610 29.700 0.046 0.000 1.125 8 E HN 0.356 nan 8.360 nan 0.000 0.397 9 L N 3.405 124.520 121.223 -0.180 0.000 2.314 9 L HA 0.221 4.561 4.340 -0.001 0.000 0.275 9 L C -0.477 176.340 176.870 -0.088 0.000 1.068 9 L CA -0.174 54.425 54.840 -0.400 0.000 0.894 9 L CB 0.501 42.188 42.059 -0.620 0.000 1.275 9 L HN 0.617 nan 8.230 nan 0.000 0.432 10 D N 0.910 121.246 120.400 -0.107 0.000 2.380 10 D HA 0.116 4.756 4.640 -0.001 0.000 0.230 10 D C 1.239 177.594 176.300 0.092 0.000 1.154 10 D CA 0.035 53.970 54.000 -0.108 0.000 0.859 10 D CB 1.314 41.798 40.800 -0.526 0.000 1.045 10 D HN 0.580 nan 8.370 nan 0.000 0.495 11 T N 1.130 115.816 114.554 0.220 0.000 3.067 11 T HA -0.002 4.348 4.350 -0.001 0.000 0.257 11 T C 0.597 175.434 174.700 0.227 0.000 1.105 11 T CA 0.213 62.449 62.100 0.226 0.000 1.104 11 T CB -0.106 68.885 68.868 0.206 0.000 0.925 11 T HN 0.353 nan 8.240 nan 0.000 0.498 12 Y N 2.325 122.689 120.300 0.107 0.000 2.326 12 Y HA 0.512 5.061 4.550 -0.001 0.000 0.331 12 Y C -3.125 172.854 175.900 0.132 0.000 0.962 12 Y CA -3.164 55.000 58.100 0.107 0.000 1.167 12 Y CB 1.965 40.487 38.460 0.103 0.000 1.148 12 Y HN -0.071 nan 8.280 nan 0.000 0.463 13 P HA 0.134 nan 4.420 nan 0.000 0.269 13 P C -1.378 175.805 177.300 -0.194 0.000 1.252 13 P CA 0.291 63.285 63.100 -0.176 0.000 0.780 13 P CB 0.195 31.752 31.700 -0.238 0.000 0.829 14 N N 1.343 120.073 118.700 0.051 0.000 2.949 14 N HA 0.073 4.812 4.740 -0.001 0.000 0.243 14 N C 1.268 176.785 175.510 0.012 0.000 1.113 14 N CA -0.251 52.863 53.050 0.106 0.000 0.980 14 N CB 0.246 38.842 38.487 0.181 0.000 1.256 14 N HN 0.333 nan 8.380 nan 0.000 0.508 15 T N -2.219 112.311 114.554 -0.041 0.000 2.881 15 T HA -0.159 4.191 4.350 -0.001 0.000 0.270 15 T C 0.969 175.645 174.700 -0.040 0.000 1.068 15 T CA 1.163 63.223 62.100 -0.067 0.000 1.131 15 T CB -0.141 68.678 68.868 -0.082 0.000 0.871 15 T HN 0.234 nan 8.240 nan 0.000 0.479 16 D N 1.544 121.938 120.400 -0.010 0.000 2.348 16 D HA 0.083 4.723 4.640 -0.001 0.000 0.216 16 D C 1.464 177.756 176.300 -0.013 0.000 0.970 16 D CA 0.811 54.806 54.000 -0.008 0.000 0.889 16 D CB -0.230 40.574 40.800 0.007 0.000 0.912 16 D HN 0.778 nan 8.370 nan 0.000 0.524 17 I N -5.100 115.463 120.570 -0.012 0.000 3.856 17 I HA 0.513 4.683 4.170 -0.001 0.000 0.330 17 I C 1.112 177.205 176.117 -0.041 0.000 1.546 17 I CA -0.244 61.043 61.300 -0.021 0.000 1.132 17 I CB 0.519 38.514 38.000 -0.008 0.000 1.157 17 I HN 0.018 nan 8.210 nan 0.000 0.440 18 G N 0.612 109.378 108.800 -0.055 0.000 2.238 18 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 18 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 18 G C -0.165 174.660 174.900 -0.126 0.000 0.996 18 G CA -0.036 45.015 45.100 -0.081 0.000 0.632 18 G HN 0.448 nan 8.290 nan 0.000 0.503 19 D N 2.620 122.949 120.400 -0.119 0.000 2.449 19 D HA 0.417 5.057 4.640 -0.001 0.000 0.236 19 D C -1.680 174.395 176.300 -0.376 0.000 1.149 19 D CA -0.395 53.462 54.000 -0.237 0.000 0.878 19 D CB 0.778 41.533 40.800 -0.075 0.000 1.198 19 D HN 0.195 nan 8.370 nan 0.000 0.446 20 P HA 0.064 nan 4.420 nan 0.000 0.273 20 P C -0.069 176.785 177.300 -0.744 0.000 1.250 20 P CA -0.309 62.346 63.100 -0.741 0.000 0.793 20 P CB 0.436 31.486 31.700 -1.083 0.000 1.011 21 S N 0.217 115.505 115.700 -0.687 0.000 2.994 21 S HA 0.311 4.780 4.470 -0.001 0.000 0.247 21 S C -0.509 173.945 174.600 -0.245 0.000 1.323 21 S CA -0.259 57.721 58.200 -0.368 0.000 1.246 21 S CB -1.460 61.643 63.200 -0.161 0.000 0.994 21 S HN 0.438 nan 8.310 nan 0.000 0.484 22 Y N -4.735 115.570 120.300 0.009 0.000 2.702 22 Y HA 0.672 5.222 4.550 -0.001 0.000 0.336 22 Y C -3.628 172.402 175.900 0.217 0.000 1.203 22 Y CA -3.133 55.003 58.100 0.060 0.000 1.072 22 Y CB -0.344 38.144 38.460 0.046 0.000 1.327 22 Y HN -0.096 nan 8.280 nan 0.000 0.456 23 P HA 0.172 nan 4.420 nan 0.000 0.265 23 P C -0.816 176.902 177.300 0.698 0.000 1.187 23 P CA 0.960 64.311 63.100 0.420 0.000 0.766 23 P CB 0.188 31.967 31.700 0.132 0.000 0.820 24 H N 1.189 120.575 119.070 0.528 0.000 3.014 24 H HA 0.517 5.073 4.556 -0.000 0.000 0.337 24 H C -0.956 174.557 175.328 0.309 0.000 1.320 24 H CA -1.127 55.202 56.048 0.469 0.000 1.128 24 H CB 0.620 30.587 29.762 0.342 0.000 1.862 24 H HN 0.298 nan 8.280 nan 0.000 0.536 25 I N -0.463 120.227 120.570 0.201 0.000 2.493 25 I HA 0.883 5.053 4.170 -0.001 0.000 0.298 25 I C -0.224 175.962 176.117 0.115 0.000 0.998 25 I CA -0.769 60.505 61.300 -0.042 0.000 1.137 25 I CB 2.054 39.928 38.000 -0.210 0.000 1.310 25 I HN 0.774 nan 8.210 nan 0.000 0.445 26 G N 5.399 114.252 108.800 0.087 0.000 2.690 26 G HA2 0.673 4.632 3.960 -0.001 0.000 0.291 26 G HA3 0.673 4.632 3.960 -0.001 0.000 0.291 26 G C -1.444 173.509 174.900 0.087 0.000 1.403 26 G CA -0.861 44.312 45.100 0.121 0.000 0.864 26 G HN 0.640 nan 8.290 nan 0.000 0.480 27 I N 1.499 122.101 120.570 0.053 0.000 2.330 27 I HA 0.260 4.430 4.170 -0.001 0.000 0.289 27 I C -1.054 175.064 176.117 0.002 0.000 1.001 27 I CA -0.730 60.602 61.300 0.053 0.000 1.193 27 I CB 1.742 39.769 38.000 0.046 0.000 1.345 27 I HN 0.204 nan 8.210 nan 0.000 0.461 28 D N 7.890 128.340 120.400 0.082 0.000 2.303 28 D HA 0.399 5.039 4.640 -0.001 0.000 0.236 28 D C -0.292 176.080 176.300 0.120 0.000 1.068 28 D CA -0.205 53.844 54.000 0.082 0.000 0.830 28 D CB 2.222 43.147 40.800 0.209 0.000 1.109 28 D HN 0.158 nan 8.370 nan 0.000 0.496 29 I N 2.488 123.087 120.570 0.048 0.000 2.371 29 I HA 0.121 4.291 4.170 -0.001 0.000 0.282 29 I C 0.943 177.107 176.117 0.080 0.000 1.031 29 I CA -0.481 60.876 61.300 0.094 0.000 1.180 29 I CB 0.680 38.736 38.000 0.093 0.000 1.336 29 I HN 0.446 nan 8.210 nan 0.000 0.467 30 K N 1.748 122.250 120.400 0.170 0.000 3.363 30 K HA -0.213 4.107 4.320 -0.001 0.000 0.313 30 K C 0.344 176.943 176.600 -0.002 0.000 1.259 30 K CA 1.165 57.557 56.287 0.176 0.000 0.942 30 K CB -0.813 31.746 32.500 0.100 0.000 1.229 30 K HN 0.619 nan 8.250 nan 0.000 0.440 31 S N -0.778 114.750 115.700 -0.286 0.000 2.537 31 S HA 0.346 4.816 4.470 -0.001 0.000 0.270 31 S C 0.247 174.180 174.600 -1.112 0.000 1.142 31 S CA -0.363 57.395 58.200 -0.736 0.000 0.870 31 S CB 2.341 65.338 63.200 -0.338 0.000 1.112 31 S HN 0.084 nan 8.310 nan 0.000 0.466 32 V N 3.864 122.987 119.914 -1.319 0.000 2.970 32 V HA 0.211 4.331 4.120 -0.001 0.000 0.260 32 V C 0.861 176.795 176.094 -0.267 0.000 1.100 32 V CA 1.272 63.155 62.300 -0.694 0.000 1.122 32 V CB -0.574 31.049 31.823 -0.334 0.000 0.721 32 V HN 0.722 nan 8.190 nan 0.000 0.483 33 R N 1.607 121.946 120.500 -0.269 0.000 2.419 33 R HA 0.271 4.611 4.340 -0.001 0.000 0.305 33 R C 0.474 176.697 176.300 -0.129 0.000 1.242 33 R CA -0.040 55.971 56.100 -0.149 0.000 1.105 33 R CB 0.292 30.511 30.300 -0.135 0.000 1.116 33 R HN 0.365 nan 8.270 nan 0.000 0.523 34 S N 2.847 118.501 115.700 -0.076 0.000 2.642 34 S HA -0.075 4.395 4.470 -0.001 0.000 0.308 34 S C 1.212 175.733 174.600 -0.132 0.000 1.255 34 S CA 0.011 58.169 58.200 -0.070 0.000 1.057 34 S CB 0.514 63.720 63.200 0.010 0.000 0.785 34 S HN 0.456 nan 8.310 nan 0.000 0.500 35 K N 1.302 121.561 120.400 -0.236 0.000 2.211 35 K HA 0.064 4.384 4.320 -0.001 0.000 0.203 35 K C 0.551 176.972 176.600 -0.299 0.000 1.050 35 K CA 1.034 57.099 56.287 -0.369 0.000 0.945 35 K CB -0.071 31.903 32.500 -0.876 0.000 0.732 35 K HN 0.503 nan 8.250 nan 0.000 0.451 36 K N 0.065 120.336 120.400 -0.215 0.000 2.557 36 K HA 0.198 4.517 4.320 -0.001 0.000 0.261 36 K C -1.393 175.214 176.600 0.010 0.000 0.932 36 K CA -0.375 55.873 56.287 -0.066 0.000 0.829 36 K CB 1.649 34.139 32.500 -0.016 0.000 1.358 36 K HN 0.029 nan 8.250 nan 0.000 0.430 37 T N -0.340 114.249 114.554 0.059 0.000 2.841 37 T HA 0.936 5.285 4.350 -0.001 0.000 0.296 37 T C -1.168 173.626 174.700 0.156 0.000 1.166 37 T CA -0.735 61.440 62.100 0.126 0.000 1.007 37 T CB 1.720 70.654 68.868 0.108 0.000 1.253 37 T HN 0.719 nan 8.240 nan 0.000 0.511 38 A N 0.990 123.942 122.820 0.221 0.000 2.549 38 A HA 0.754 5.074 4.320 -0.001 0.000 0.297 38 A C -0.512 177.262 177.584 0.316 0.000 1.061 38 A CA -1.033 51.133 52.037 0.215 0.000 0.690 38 A CB 1.583 20.675 19.000 0.153 0.000 1.287 38 A HN 1.072 nan 8.150 nan 0.000 0.402 39 K N 0.622 121.163 120.400 0.235 0.000 2.382 39 K HA 0.232 4.552 4.320 -0.001 0.000 0.275 39 K C -1.183 175.589 176.600 0.286 0.000 1.009 39 K CA 0.184 56.561 56.287 0.149 0.000 0.970 39 K CB 0.457 32.788 32.500 -0.283 0.000 0.934 39 K HN 0.658 nan 8.250 nan 0.000 0.479 40 W N 5.432 126.802 121.300 0.118 0.000 2.647 40 W HA 0.319 4.978 4.660 -0.000 0.000 0.328 40 W C -1.324 175.267 176.519 0.120 0.000 1.018 40 W CA -1.014 56.407 57.345 0.128 0.000 1.245 40 W CB 0.856 30.408 29.460 0.154 0.000 1.356 40 W HN 0.488 nan 8.180 nan 0.000 0.443 41 N N 7.137 125.820 118.700 -0.028 0.000 2.739 41 N HA 0.030 4.770 4.740 -0.001 0.000 0.266 41 N C 0.270 175.484 175.510 -0.494 0.000 1.168 41 N CA -0.061 52.863 53.050 -0.210 0.000 1.055 41 N CB 0.486 38.929 38.487 -0.073 0.000 1.393 41 N HN 0.431 nan 8.380 nan 0.000 0.514 42 M N 1.627 120.677 119.600 -0.917 0.000 2.269 42 M HA -0.010 4.470 4.480 -0.001 0.000 0.350 42 M C -0.331 175.672 176.300 -0.495 0.000 1.429 42 M CA 0.542 55.222 55.300 -1.033 0.000 1.063 42 M CB 0.083 31.945 32.600 -1.231 0.000 1.841 42 M HN 0.330 nan 8.290 nan 0.000 0.455 43 Q N 4.158 123.646 119.800 -0.521 0.000 2.400 43 Q HA 0.239 4.578 4.340 -0.001 0.000 0.255 43 Q C -0.355 175.471 176.000 -0.289 0.000 1.008 43 Q CA -0.504 54.977 55.803 -0.537 0.000 0.841 43 Q CB 0.747 28.930 28.738 -0.924 0.000 1.220 43 Q HN 0.578 nan 8.270 nan 0.000 0.474 44 N N 1.366 119.965 118.700 -0.168 0.000 2.411 44 N HA -0.053 4.686 4.740 -0.001 0.000 0.265 44 N C 0.818 176.303 175.510 -0.042 0.000 1.266 44 N CA 1.809 54.821 53.050 -0.064 0.000 0.889 44 N CB 0.639 39.091 38.487 -0.060 0.000 1.069 44 N HN 0.939 nan 8.380 nan 0.000 0.476 45 G N 2.699 111.513 108.800 0.023 0.000 2.195 45 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.246 45 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.246 45 G C -0.046 174.877 174.900 0.038 0.000 0.984 45 G CA 0.118 45.236 45.100 0.030 0.000 0.633 45 G HN 0.606 nan 8.290 nan 0.000 0.525 46 K N 0.229 120.648 120.400 0.031 0.000 2.118 46 K HA 0.628 4.947 4.320 -0.001 0.000 0.254 46 K C 0.165 176.892 176.600 0.212 0.000 0.961 46 K CA -0.833 55.493 56.287 0.065 0.000 0.876 46 K CB 2.581 35.034 32.500 -0.079 0.000 1.077 46 K HN 0.002 nan 8.250 nan 0.000 0.440 47 V N 2.197 122.187 119.914 0.125 0.000 2.508 47 V HA 0.230 4.350 4.120 -0.001 0.000 0.281 47 V C 0.669 176.669 176.094 -0.157 0.000 1.041 47 V CA -0.098 62.189 62.300 -0.022 0.000 1.016 47 V CB 0.867 32.674 31.823 -0.027 0.000 0.984 47 V HN 0.936 nan 8.190 nan 0.000 0.478 48 G N 3.364 111.668 108.800 -0.826 0.000 2.644 48 G HA2 0.706 4.665 3.960 -0.001 0.000 0.307 48 G HA3 0.706 4.665 3.960 -0.001 0.000 0.307 48 G C -0.769 173.445 174.900 -1.144 0.000 1.250 48 G CA -0.480 43.832 45.100 -1.314 0.000 0.996 48 G HN 0.572 nan 8.290 nan 0.000 0.489 49 T N -0.265 113.883 114.554 -0.678 0.000 2.886 49 T HA 0.682 5.032 4.350 -0.001 0.000 0.292 49 T C -0.437 174.004 174.700 -0.431 0.000 1.012 49 T CA -0.114 61.702 62.100 -0.472 0.000 0.982 49 T CB 1.708 70.360 68.868 -0.359 0.000 1.018 49 T HN 0.988 nan 8.240 nan 0.000 0.451 50 A N 2.801 125.228 122.820 -0.655 0.000 2.355 50 A HA 0.764 5.083 4.320 -0.001 0.000 0.317 50 A C -1.116 176.069 177.584 -0.665 0.000 1.094 50 A CA -0.731 50.903 52.037 -0.673 0.000 0.764 50 A CB 0.917 19.322 19.000 -0.992 0.000 1.230 50 A HN 0.877 nan 8.150 nan 0.000 0.448 51 H N 1.750 120.721 119.070 -0.164 0.000 2.609 51 H HA 0.524 5.080 4.556 -0.001 0.000 0.344 51 H C -1.422 173.883 175.328 -0.040 0.000 1.040 51 H CA -0.349 55.651 56.048 -0.080 0.000 1.216 51 H CB 1.597 31.322 29.762 -0.061 0.000 1.529 51 H HN 0.480 nan 8.280 nan 0.000 0.519 52 I N 4.945 125.575 120.570 0.101 0.000 2.436 52 I HA 0.305 4.475 4.170 -0.001 0.000 0.289 52 I C 0.300 176.470 176.117 0.088 0.000 1.010 52 I CA -0.447 60.918 61.300 0.108 0.000 1.098 52 I CB 1.553 39.620 38.000 0.111 0.000 1.266 52 I HN 0.421 nan 8.210 nan 0.000 0.434 53 I N 2.989 123.582 120.570 0.038 0.000 2.828 53 I HA 0.733 4.903 4.170 -0.001 0.000 0.302 53 I C -1.674 174.358 176.117 -0.142 0.000 1.101 53 I CA -1.087 60.161 61.300 -0.087 0.000 1.031 53 I CB 2.566 40.513 38.000 -0.088 0.000 1.231 53 I HN 0.593 nan 8.210 nan 0.000 0.427 54 Y N 3.552 123.537 120.300 -0.525 0.000 2.521 54 Y HA 0.494 5.044 4.550 -0.001 0.000 0.328 54 Y C -1.983 173.662 175.900 -0.425 0.000 1.151 54 Y CA -0.713 57.071 58.100 -0.527 0.000 1.054 54 Y CB 1.804 39.735 38.460 -0.882 0.000 1.338 54 Y HN 0.964 nan 8.280 nan 0.000 0.453 55 N N 0.338 118.440 118.700 -0.997 0.000 2.331 55 N HA 0.335 5.074 4.740 -0.001 0.000 0.280 55 N C -0.540 174.500 175.510 -0.782 0.000 1.155 55 N CA -0.242 52.436 53.050 -0.620 0.000 0.822 55 N CB 1.785 40.061 38.487 -0.351 0.000 1.619 55 N HN 0.434 nan 8.380 nan 0.000 0.476 56 S N -0.197 115.292 115.700 -0.351 0.000 2.515 56 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 56 S C 1.233 175.723 174.600 -0.182 0.000 0.987 56 S CA 0.620 58.703 58.200 -0.195 0.000 0.936 56 S CB -0.458 62.740 63.200 -0.004 0.000 0.766 56 S HN 0.374 nan 8.310 nan 0.000 0.528 57 V N 2.383 122.179 119.914 -0.198 0.000 2.346 57 V HA -0.075 4.044 4.120 -0.001 0.000 0.244 57 V C 2.210 178.207 176.094 -0.161 0.000 1.037 57 V CA 1.849 64.061 62.300 -0.147 0.000 1.029 57 V CB -0.547 31.200 31.823 -0.126 0.000 0.663 57 V HN 0.451 nan 8.190 nan 0.000 0.454 58 D N -0.334 119.935 120.400 -0.219 0.000 2.249 58 D HA 0.001 4.641 4.640 -0.001 0.000 0.205 58 D C 0.886 177.062 176.300 -0.206 0.000 0.962 58 D CA 0.256 54.139 54.000 -0.195 0.000 0.860 58 D CB -0.080 40.599 40.800 -0.201 0.000 0.955 58 D HN 0.410 nan 8.370 nan 0.000 0.505 59 K N 0.191 120.401 120.400 -0.317 0.000 3.150 59 K HA -0.230 4.090 4.320 -0.001 0.000 0.267 59 K C -0.034 176.517 176.600 -0.083 0.000 1.028 59 K CA 0.269 56.437 56.287 -0.198 0.000 0.753 59 K CB -1.008 31.457 32.500 -0.059 0.000 1.288 59 K HN -0.004 nan 8.250 nan 0.000 0.473 60 R N 1.310 121.695 120.500 -0.191 0.000 2.439 60 R HA 0.410 4.749 4.340 -0.001 0.000 0.310 60 R C -1.420 174.957 176.300 0.128 0.000 0.955 60 R CA -0.822 55.261 56.100 -0.028 0.000 0.853 60 R CB 0.995 31.243 30.300 -0.086 0.000 1.171 60 R HN 0.192 nan 8.270 nan 0.000 0.449 61 L N 3.065 124.464 121.223 0.292 0.000 2.265 61 L HA 0.597 4.936 4.340 -0.001 0.000 0.289 61 L C -1.143 175.856 176.870 0.215 0.000 1.033 61 L CA 0.436 55.484 54.840 0.348 0.000 0.814 61 L CB 1.518 43.797 42.059 0.365 0.000 1.203 61 L HN 0.629 nan 8.230 nan 0.000 0.423 62 S N 3.499 119.288 115.700 0.150 0.000 2.542 62 S HA 0.970 5.440 4.470 -0.001 0.000 0.293 62 S C -0.816 173.849 174.600 0.107 0.000 1.089 62 S CA -0.438 57.828 58.200 0.110 0.000 0.961 62 S CB 1.854 65.086 63.200 0.054 0.000 1.062 62 S HN 0.917 nan 8.310 nan 0.000 0.483 63 A N 1.634 124.509 122.820 0.092 0.000 2.449 63 A HA 0.848 5.167 4.320 -0.001 0.000 0.302 63 A C -1.371 176.237 177.584 0.040 0.000 1.048 63 A CA -0.665 51.415 52.037 0.073 0.000 0.708 63 A CB 1.264 20.309 19.000 0.075 0.000 1.274 63 A HN 0.625 nan 8.150 nan 0.000 0.410 64 V N 1.442 121.376 119.914 0.033 0.000 2.709 64 V HA 0.649 4.769 4.120 -0.001 0.000 0.308 64 V C -0.718 175.356 176.094 -0.033 0.000 1.062 64 V CA -0.592 61.726 62.300 0.030 0.000 0.901 64 V CB 1.729 33.604 31.823 0.087 0.000 1.003 64 V HN 0.736 nan 8.190 nan 0.000 0.425 65 V N 3.525 123.400 119.914 -0.065 0.000 2.577 65 V HA 0.837 4.957 4.120 -0.001 0.000 0.303 65 V C -0.166 175.922 176.094 -0.010 0.000 1.042 65 V CA -0.230 61.992 62.300 -0.130 0.000 0.872 65 V CB 2.022 33.636 31.823 -0.349 0.000 0.998 65 V HN 1.091 nan 8.190 nan 0.000 0.423 66 S N 3.809 119.471 115.700 -0.063 0.000 2.638 66 S HA 0.867 5.337 4.470 -0.001 0.000 0.274 66 S C -1.639 172.869 174.600 -0.153 0.000 1.157 66 S CA -0.805 57.398 58.200 0.006 0.000 0.826 66 S CB 2.021 65.256 63.200 0.057 0.000 1.139 66 S HN 0.401 nan 8.310 nan 0.000 0.474 67 Y N -0.043 120.310 120.300 0.089 0.000 2.536 67 Y HA 0.620 5.170 4.550 -0.000 0.000 0.347 67 Y C -2.619 173.296 175.900 0.024 0.000 1.000 67 Y CA -2.127 55.995 58.100 0.036 0.000 1.051 67 Y CB 1.473 39.966 38.460 0.056 0.000 1.259 67 Y HN 0.492 nan 8.280 nan 0.000 0.468 68 P HA 0.063 nan 4.420 nan 0.000 0.266 68 P C -0.676 176.678 177.300 0.090 0.000 1.195 68 P CA 0.512 63.672 63.100 0.100 0.000 0.768 68 P CB 0.214 31.958 31.700 0.072 0.000 0.838 69 N N -0.802 117.937 118.700 0.066 0.000 2.708 69 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 69 N C -0.293 175.251 175.510 0.057 0.000 1.097 69 N CA 0.385 53.465 53.050 0.050 0.000 0.710 69 N CB -1.054 37.453 38.487 0.033 0.000 1.032 69 N HN 0.540 nan 8.380 nan 0.000 0.551 70 A N -0.406 122.467 122.820 0.088 0.000 2.532 70 A HA 0.585 4.904 4.320 -0.001 0.000 0.290 70 A C -0.863 176.787 177.584 0.110 0.000 1.143 70 A CA -0.769 51.327 52.037 0.098 0.000 0.728 70 A CB 1.375 20.457 19.000 0.136 0.000 1.317 70 A HN 0.075 nan 8.150 nan 0.000 0.414 71 D N 1.118 121.581 120.400 0.104 0.000 2.360 71 D HA 0.433 5.073 4.640 -0.001 0.000 0.242 71 D C 0.493 176.882 176.300 0.149 0.000 1.184 71 D CA 0.614 54.675 54.000 0.102 0.000 0.930 71 D CB 1.211 42.060 40.800 0.081 0.000 1.161 71 D HN 0.614 nan 8.370 nan 0.000 0.447 72 S N -1.023 114.754 115.700 0.129 0.000 2.664 72 S HA 0.755 5.225 4.470 -0.001 0.000 0.304 72 S C -0.579 174.109 174.600 0.146 0.000 1.099 72 S CA -0.995 57.292 58.200 0.146 0.000 1.003 72 S CB 1.952 65.212 63.200 0.100 0.000 1.092 72 S HN 0.516 nan 8.310 nan 0.000 0.525 73 A N 1.282 124.195 122.820 0.155 0.000 2.304 73 A HA 0.757 5.077 4.320 -0.001 0.000 0.323 73 A C -0.112 177.512 177.584 0.067 0.000 1.195 73 A CA -0.655 51.464 52.037 0.136 0.000 0.826 73 A CB 0.822 19.941 19.000 0.198 0.000 1.184 73 A HN 0.793 nan 8.150 nan 0.000 0.496 74 T N 1.009 115.605 114.554 0.070 0.000 2.893 74 T HA 0.638 4.988 4.350 -0.001 0.000 0.291 74 T C -1.164 173.577 174.700 0.068 0.000 1.028 74 T CA -0.464 61.670 62.100 0.056 0.000 0.995 74 T CB 1.602 70.501 68.868 0.053 0.000 1.051 74 T HN 1.046 nan 8.240 nan 0.000 0.470 75 V N 1.738 121.694 119.914 0.070 0.000 2.851 75 V HA 0.829 4.949 4.120 -0.001 0.000 0.307 75 V C -1.265 174.893 176.094 0.108 0.000 1.129 75 V CA -0.275 62.081 62.300 0.092 0.000 0.932 75 V CB 2.284 34.162 31.823 0.092 0.000 1.024 75 V HN 0.918 nan 8.190 nan 0.000 0.426 76 S N 5.082 120.861 115.700 0.131 0.000 2.546 76 S HA 0.841 5.311 4.470 -0.001 0.000 0.274 76 S C -2.072 172.672 174.600 0.240 0.000 1.121 76 S CA -0.392 57.899 58.200 0.151 0.000 0.887 76 S CB 1.780 65.036 63.200 0.094 0.000 1.094 76 S HN 1.082 nan 8.310 nan 0.000 0.474 77 Y N 2.017 122.365 120.300 0.080 0.000 2.479 77 Y HA 0.393 4.943 4.550 -0.001 0.000 0.338 77 Y C -1.384 174.569 175.900 0.088 0.000 1.055 77 Y CA -0.943 57.204 58.100 0.079 0.000 1.023 77 Y CB 1.555 40.068 38.460 0.088 0.000 1.287 77 Y HN 0.630 nan 8.280 nan 0.000 0.447 78 D N 4.947 125.004 120.400 -0.571 0.000 2.325 78 D HA 0.380 5.020 4.640 -0.001 0.000 0.251 78 D C -1.079 174.917 176.300 -0.507 0.000 1.196 78 D CA 0.497 54.247 54.000 -0.418 0.000 0.866 78 D CB 1.765 42.371 40.800 -0.323 0.000 1.101 78 D HN 0.348 nan 8.370 nan 0.000 0.476 79 V N 2.636 122.478 119.914 -0.120 0.000 2.891 79 V HA 0.140 4.260 4.120 -0.001 0.000 0.304 79 V C -1.626 174.539 176.094 0.118 0.000 1.171 79 V CA -0.844 61.457 62.300 0.002 0.000 0.943 79 V CB 2.634 34.554 31.823 0.161 0.000 1.037 79 V HN 0.365 nan 8.190 nan 0.000 0.427 80 D N 5.420 125.852 120.400 0.054 0.000 2.428 80 D HA 0.304 4.944 4.640 -0.001 0.000 0.221 80 D C 1.162 177.456 176.300 -0.010 0.000 1.123 80 D CA -0.216 53.814 54.000 0.050 0.000 0.869 80 D CB 1.387 42.168 40.800 -0.030 0.000 1.032 80 D HN 0.620 nan 8.370 nan 0.000 0.506 81 L N 2.562 123.788 121.223 0.003 0.000 2.450 81 L HA -0.152 4.187 4.340 -0.001 0.000 0.224 81 L C 1.228 177.933 176.870 -0.274 0.000 1.149 81 L CA 0.624 55.407 54.840 -0.095 0.000 0.816 81 L CB -0.115 41.858 42.059 -0.143 0.000 0.932 81 L HN 0.267 nan 8.230 nan 0.000 0.449 82 D N 0.053 120.155 120.400 -0.497 0.000 2.144 82 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 82 D C 1.742 177.649 176.300 -0.654 0.000 0.978 82 D CA 0.924 54.246 54.000 -1.131 0.000 0.833 82 D CB -0.104 40.134 40.800 -0.936 0.000 0.961 82 D HN 0.247 nan 8.370 nan 0.000 0.470 83 N N -0.212 118.304 118.700 -0.306 0.000 2.461 83 N HA -0.004 4.736 4.740 -0.001 0.000 0.188 83 N C 1.082 176.564 175.510 -0.047 0.000 1.134 83 N CA 0.182 53.147 53.050 -0.142 0.000 0.878 83 N CB 1.005 39.442 38.487 -0.083 0.000 0.972 83 N HN 0.144 nan 8.380 nan 0.000 0.456 84 V N -0.054 119.839 119.914 -0.035 0.000 2.911 84 V HA 0.228 4.348 4.120 -0.001 0.000 0.237 84 V C 0.810 176.971 176.094 0.112 0.000 1.156 84 V CA 0.392 62.721 62.300 0.048 0.000 1.180 84 V CB 0.543 32.403 31.823 0.061 0.000 0.932 84 V HN 0.010 nan 8.190 nan 0.000 0.483 85 L N 2.377 123.696 121.223 0.160 0.000 2.344 85 L HA 0.461 4.801 4.340 -0.001 0.000 0.272 85 L C -2.257 174.911 176.870 0.497 0.000 1.035 85 L CA -1.820 53.185 54.840 0.276 0.000 0.807 85 L CB 1.441 43.663 42.059 0.272 0.000 1.237 85 L HN 0.100 nan 8.230 nan 0.000 0.442 86 P HA 0.008 nan 4.420 nan 0.000 0.273 86 P C 0.090 177.511 177.300 0.202 0.000 1.250 86 P CA -0.266 63.033 63.100 0.333 0.000 0.793 86 P CB 0.967 32.783 31.700 0.192 0.000 1.011 87 E N 0.152 120.205 120.200 -0.246 0.000 2.118 87 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 87 E C -0.256 176.031 176.600 -0.522 0.000 0.992 87 E CA 1.104 56.905 56.400 -0.998 0.000 0.804 87 E CB -0.000 29.171 29.700 -0.881 0.000 0.741 87 E HN 0.410 nan 8.360 nan 0.000 0.458 88 W N 0.085 121.289 121.300 -0.160 0.000 2.606 88 W HA 0.415 5.075 4.660 -0.001 0.000 0.332 88 W C -0.352 176.149 176.519 -0.030 0.000 1.052 88 W CA -0.745 56.550 57.345 -0.083 0.000 1.223 88 W CB 1.490 30.869 29.460 -0.136 0.000 1.383 88 W HN -0.173 nan 8.180 nan 0.000 0.524 89 V N -0.389 119.654 119.914 0.214 0.000 3.203 89 V HA 0.677 4.797 4.120 -0.001 0.000 0.305 89 V C -0.921 175.221 176.094 0.080 0.000 1.361 89 V CA -1.803 60.565 62.300 0.113 0.000 1.066 89 V CB 2.133 33.987 31.823 0.053 0.000 1.085 89 V HN 0.556 nan 8.190 nan 0.000 0.456 90 R N 0.052 120.550 120.500 -0.003 0.000 2.750 90 R HA 0.856 5.196 4.340 -0.001 0.000 0.281 90 R C -1.253 174.922 176.300 -0.208 0.000 0.972 90 R CA -0.517 55.554 56.100 -0.048 0.000 0.912 90 R CB 2.344 32.614 30.300 -0.049 0.000 1.187 90 R HN 1.036 nan 8.270 nan 0.000 0.464 91 V N -1.281 118.486 119.914 -0.245 0.000 2.815 91 V HA 1.015 5.135 4.120 -0.001 0.000 0.314 91 V C 0.040 175.905 176.094 -0.381 0.000 1.064 91 V CA -0.475 61.536 62.300 -0.482 0.000 0.952 91 V CB 1.733 33.254 31.823 -0.503 0.000 1.020 91 V HN 0.937 nan 8.190 nan 0.000 0.439 92 G N 1.797 110.049 108.800 -0.913 0.000 2.554 92 G HA2 0.639 4.599 3.960 -0.001 0.000 0.306 92 G HA3 0.639 4.599 3.960 -0.001 0.000 0.306 92 G C -2.004 172.377 174.900 -0.865 0.000 1.320 92 G CA -0.969 43.714 45.100 -0.694 0.000 0.800 92 G HN 0.851 nan 8.290 nan 0.000 0.481 93 L N 0.392 121.277 121.223 -0.563 0.000 2.381 93 L HA 0.789 5.129 4.340 -0.001 0.000 0.268 93 L C -0.062 176.773 176.870 -0.058 0.000 0.997 93 L CA -0.834 53.745 54.840 -0.436 0.000 0.818 93 L CB 2.261 43.842 42.059 -0.798 0.000 1.310 93 L HN 0.595 nan 8.230 nan 0.000 0.416 94 S N 1.363 117.035 115.700 -0.047 0.000 2.595 94 S HA 0.969 5.438 4.470 -0.001 0.000 0.281 94 S C -1.363 173.160 174.600 -0.129 0.000 1.117 94 S CA -0.126 58.017 58.200 -0.096 0.000 0.873 94 S CB 2.063 65.118 63.200 -0.242 0.000 1.108 94 S HN 0.826 nan 8.310 nan 0.000 0.477 95 A N 1.537 124.286 122.820 -0.118 0.000 2.601 95 A HA 0.898 5.218 4.320 -0.001 0.000 0.291 95 A C -0.735 176.807 177.584 -0.071 0.000 1.075 95 A CA -0.196 51.792 52.037 -0.081 0.000 0.671 95 A CB 1.065 20.027 19.000 -0.064 0.000 1.277 95 A HN 1.827 nan 8.150 nan 0.000 0.417 96 S N -0.852 114.823 115.700 -0.042 0.000 2.643 96 S HA 0.925 5.394 4.470 -0.001 0.000 0.270 96 S C -0.538 174.052 174.600 -0.017 0.000 1.166 96 S CA 0.109 58.286 58.200 -0.039 0.000 0.815 96 S CB 1.330 64.501 63.200 -0.049 0.000 1.139 96 S HN 2.321 nan 8.310 nan 0.000 0.472 97 T N -2.359 112.179 114.554 -0.027 0.000 2.864 97 T HA 0.896 5.246 4.350 -0.001 0.000 0.299 97 T C 0.335 175.001 174.700 -0.057 0.000 1.166 97 T CA -0.227 61.857 62.100 -0.026 0.000 1.007 97 T CB 1.217 70.076 68.868 -0.015 0.000 1.219 97 T HN 1.385 nan 8.240 nan 0.000 0.506 98 G N -0.079 108.667 108.800 -0.089 0.000 3.259 98 G HA2 0.459 4.418 3.960 -0.001 0.000 0.193 98 G HA3 0.459 4.418 3.960 -0.001 0.000 0.193 98 G C 0.432 175.225 174.900 -0.178 0.000 1.457 98 G CA -0.054 44.970 45.100 -0.127 0.000 0.771 98 G HN 0.749 nan 8.290 nan 0.000 0.765 99 L N -0.497 120.556 121.223 -0.284 0.000 2.109 99 L HA 0.387 4.726 4.340 -0.001 0.000 0.207 99 L C 0.394 176.931 176.870 -0.555 0.000 1.086 99 L CA 0.720 55.298 54.840 -0.438 0.000 0.760 99 L CB -0.602 41.106 42.059 -0.585 0.000 0.910 99 L HN 0.296 nan 8.230 nan 0.000 0.437 100 Y N 1.036 121.236 120.300 -0.165 0.000 2.403 100 Y HA 0.531 5.080 4.550 -0.001 0.000 0.323 100 Y C 0.341 176.201 175.900 -0.068 0.000 1.226 100 Y CA -1.005 57.035 58.100 -0.101 0.000 1.235 100 Y CB 0.814 39.201 38.460 -0.121 0.000 1.248 100 Y HN 0.003 nan 8.280 nan 0.000 0.489 101 K N 0.678 121.172 120.400 0.157 0.000 2.495 101 K HA 0.691 5.011 4.320 -0.001 0.000 0.268 101 K C -1.573 175.088 176.600 0.103 0.000 1.008 101 K CA -0.961 55.380 56.287 0.090 0.000 0.882 101 K CB 3.003 35.530 32.500 0.045 0.000 1.443 101 K HN 0.835 nan 8.250 nan 0.000 0.447 102 E N -0.731 119.517 120.200 0.080 0.000 2.401 102 E HA 0.254 4.604 4.350 -0.001 0.000 0.280 102 E C -1.184 175.460 176.600 0.074 0.000 1.039 102 E CA -0.976 55.476 56.400 0.087 0.000 0.814 102 E CB 1.238 31.003 29.700 0.109 0.000 1.275 102 E HN 0.635 nan 8.360 nan 0.000 0.448 103 T N -0.369 114.233 114.554 0.081 0.000 2.897 103 T HA 0.403 4.753 4.350 -0.001 0.000 0.294 103 T C -0.254 174.503 174.700 0.096 0.000 1.004 103 T CA -0.729 61.415 62.100 0.073 0.000 1.106 103 T CB 0.232 69.146 68.868 0.076 0.000 0.949 103 T HN 0.494 nan 8.240 nan 0.000 0.520 104 N N 1.411 120.155 118.700 0.073 0.000 2.904 104 N HA 0.300 5.040 4.740 -0.001 0.000 0.257 104 N C -1.065 174.490 175.510 0.075 0.000 1.363 104 N CA -0.548 52.553 53.050 0.084 0.000 0.856 104 N CB 1.126 39.634 38.487 0.034 0.000 1.166 104 N HN 0.603 nan 8.380 nan 0.000 0.499 105 T N 1.789 116.422 114.554 0.131 0.000 2.771 105 T HA 0.339 4.689 4.350 -0.001 0.000 0.291 105 T C 0.193 174.998 174.700 0.176 0.000 0.954 105 T CA -0.280 61.890 62.100 0.116 0.000 1.045 105 T CB 0.881 69.822 68.868 0.121 0.000 0.917 105 T HN 0.135 nan 8.240 nan 0.000 0.484 106 I N 4.692 125.320 120.570 0.098 0.000 2.339 106 I HA 0.219 4.388 4.170 -0.001 0.000 0.290 106 I C 0.427 176.710 176.117 0.276 0.000 0.994 106 I CA -0.599 60.807 61.300 0.177 0.000 1.191 106 I CB 1.346 39.340 38.000 -0.010 0.000 1.343 106 I HN 0.531 nan 8.210 nan 0.000 0.458 107 L N 4.597 126.035 121.223 0.358 0.000 2.354 107 L HA 0.120 4.460 4.340 -0.001 0.000 0.212 107 L C 0.868 178.028 176.870 0.482 0.000 1.091 107 L CA 0.742 55.803 54.840 0.368 0.000 0.828 107 L CB -0.242 41.952 42.059 0.225 0.000 0.973 107 L HN 0.796 nan 8.230 nan 0.000 0.461 108 S N -3.035 112.989 115.700 0.541 0.000 2.587 108 S HA 0.556 5.026 4.470 -0.001 0.000 0.269 108 S C -2.053 172.982 174.600 0.725 0.000 1.154 108 S CA -0.797 57.713 58.200 0.516 0.000 0.824 108 S CB 1.712 65.094 63.200 0.302 0.000 1.118 108 S HN 0.079 nan 8.310 nan 0.000 0.462 109 W N 2.022 123.609 121.300 0.478 0.000 3.624 109 W HA 0.672 5.332 4.660 0.000 0.000 0.312 109 W C -1.519 175.234 176.519 0.390 0.000 1.203 109 W CA -0.112 57.553 57.345 0.533 0.000 1.225 109 W CB 1.421 31.312 29.460 0.718 0.000 1.321 109 W HN 1.360 nan 8.180 nan 0.000 0.506 110 S N 4.623 120.505 115.700 0.304 0.000 2.569 110 S HA 0.884 5.354 4.470 -0.001 0.000 0.280 110 S C -1.709 172.715 174.600 -0.292 0.000 1.111 110 S CA -0.636 57.460 58.200 -0.175 0.000 0.887 110 S CB 2.666 65.847 63.200 -0.030 0.000 1.095 110 S HN 0.684 nan 8.310 nan 0.000 0.476 111 F N 0.677 120.029 119.950 -0.998 0.000 2.608 111 F HA 0.714 5.241 4.527 -0.001 0.000 0.309 111 F C -1.179 174.278 175.800 -0.572 0.000 1.103 111 F CA 0.029 57.535 58.000 -0.824 0.000 0.954 111 F CB 2.235 40.429 39.000 -1.343 0.000 1.267 111 F HN 0.776 nan 8.300 nan 0.000 0.444 112 T N 3.244 117.179 114.554 -1.032 0.000 2.916 112 T HA 0.577 4.927 4.350 -0.001 0.000 0.298 112 T C -1.516 172.704 174.700 -0.799 0.000 1.031 112 T CA -0.797 60.931 62.100 -0.620 0.000 0.993 112 T CB 1.641 70.339 68.868 -0.282 0.000 1.045 112 T HN 0.593 nan 8.240 nan 0.000 0.454 113 S N 2.324 117.772 115.700 -0.420 0.000 2.575 113 S HA 0.687 5.157 4.470 -0.001 0.000 0.278 113 S C -1.575 172.996 174.600 -0.048 0.000 1.139 113 S CA -0.794 57.304 58.200 -0.170 0.000 0.954 113 S CB 0.702 63.920 63.200 0.030 0.000 1.054 113 S HN 0.599 nan 8.310 nan 0.000 0.483 114 K N 3.279 123.670 120.400 -0.015 0.000 2.422 114 K HA 0.587 4.906 4.320 -0.001 0.000 0.251 114 K C -1.515 175.075 176.600 -0.018 0.000 0.933 114 K CA -0.699 55.572 56.287 -0.026 0.000 0.798 114 K CB 2.063 34.527 32.500 -0.059 0.000 1.238 114 K HN 0.517 nan 8.250 nan 0.000 0.428 115 L N 3.116 124.316 121.223 -0.038 0.000 2.372 115 L HA 0.430 4.770 4.340 -0.001 0.000 0.273 115 L C -0.818 176.021 176.870 -0.051 0.000 0.989 115 L CA -0.705 54.099 54.840 -0.059 0.000 0.841 115 L CB 1.556 43.540 42.059 -0.125 0.000 1.225 115 L HN 0.392 nan 8.230 nan 0.000 0.414 116 K N 2.145 122.516 120.400 -0.049 0.000 2.265 116 K HA 0.517 4.837 4.320 -0.001 0.000 0.267 116 K C -0.431 176.149 176.600 -0.034 0.000 0.994 116 K CA -0.311 55.945 56.287 -0.052 0.000 0.860 116 K CB 2.468 34.927 32.500 -0.068 0.000 1.099 116 K HN 0.434 nan 8.250 nan 0.000 0.448 117 S N 1.350 117.036 115.700 -0.022 0.000 2.745 117 S HA 0.216 4.686 4.470 -0.001 0.000 0.292 117 S C 0.105 174.703 174.600 -0.002 0.000 1.127 117 S CA -0.783 57.413 58.200 -0.007 0.000 1.007 117 S CB 0.514 63.717 63.200 0.005 0.000 1.165 117 S HN 0.584 nan 8.310 nan 0.000 0.544 118 N N 1.309 120.014 118.700 0.008 0.000 2.906 118 N HA 0.263 5.003 4.740 -0.001 0.000 0.282 118 N C -1.066 174.452 175.510 0.014 0.000 1.293 118 N CA 0.078 53.133 53.050 0.009 0.000 1.059 118 N CB 0.052 38.547 38.487 0.014 0.000 1.388 118 N HN 0.196 nan 8.380 nan 0.000 0.533 119 S N -1.314 114.394 115.700 0.015 0.000 2.627 119 S HA 0.400 4.870 4.470 -0.001 0.000 0.283 119 S C -0.318 174.301 174.600 0.031 0.000 1.127 119 S CA -1.115 57.100 58.200 0.025 0.000 0.863 119 S CB 1.285 64.504 63.200 0.032 0.000 1.121 119 S HN 0.377 nan 8.310 nan 0.000 0.479 120 T N 1.029 115.609 114.554 0.043 0.000 2.761 120 T HA 0.171 4.521 4.350 -0.001 0.000 0.287 120 T C 0.410 175.187 174.700 0.128 0.000 0.931 120 T CA 0.173 62.312 62.100 0.065 0.000 1.164 120 T CB -0.378 68.522 68.868 0.054 0.000 0.876 120 T HN 0.790 nan 8.240 nan 0.000 0.534 121 H N 1.666 120.735 119.070 -0.003 0.000 2.655 121 H HA -0.164 4.393 4.556 0.000 0.000 0.313 121 H C -0.593 174.735 175.328 -0.000 0.000 1.141 121 H CA 1.157 57.202 56.048 -0.004 0.000 1.138 121 H CB -1.242 28.517 29.762 -0.005 0.000 1.446 121 H HN 0.898 nan 8.280 nan 0.000 0.415 122 E N 1.471 121.721 120.200 0.084 0.000 2.261 122 E HA 0.200 4.550 4.350 -0.001 0.000 0.239 122 E C -0.209 176.404 176.600 0.021 0.000 0.991 122 E CA -0.325 56.123 56.400 0.081 0.000 0.847 122 E CB 0.768 30.506 29.700 0.062 0.000 1.223 122 E HN 0.221 nan 8.360 nan 0.000 0.446 123 T N 2.037 116.594 114.554 0.006 0.000 2.824 123 T HA 0.320 4.670 4.350 -0.001 0.000 0.280 123 T C -0.158 174.550 174.700 0.013 0.000 0.995 123 T CA -0.753 61.329 62.100 -0.030 0.000 1.009 123 T CB 0.822 69.627 68.868 -0.104 0.000 0.955 123 T HN 0.152 nan 8.240 nan 0.000 0.452 124 N N 1.555 120.261 118.700 0.010 0.000 2.399 124 N HA 0.760 5.500 4.740 -0.001 0.000 0.295 124 N C -0.943 174.582 175.510 0.026 0.000 1.048 124 N CA -0.441 52.632 53.050 0.038 0.000 0.886 124 N CB 1.652 40.170 38.487 0.051 0.000 1.185 124 N HN 0.832 nan 8.380 nan 0.000 0.487 125 A N 1.171 124.020 122.820 0.048 0.000 2.549 125 A HA 0.729 5.049 4.320 -0.001 0.000 0.297 125 A C -1.873 175.757 177.584 0.077 0.000 1.061 125 A CA -0.514 51.546 52.037 0.037 0.000 0.690 125 A CB 1.152 20.154 19.000 0.003 0.000 1.287 125 A HN 0.529 nan 8.150 nan 0.000 0.402 126 L N 1.372 122.640 121.223 0.076 0.000 2.410 126 L HA 0.848 5.188 4.340 -0.001 0.000 0.270 126 L C -1.171 175.730 176.870 0.051 0.000 0.983 126 L CA -0.104 54.807 54.840 0.118 0.000 0.822 126 L CB 1.999 44.183 42.059 0.209 0.000 1.285 126 L HN 0.940 nan 8.230 nan 0.000 0.409 127 H N 4.396 123.416 119.070 -0.083 0.000 2.966 127 H HA 0.667 5.223 4.556 -0.001 0.000 0.347 127 H C -1.848 173.349 175.328 -0.217 0.000 1.048 127 H CA -0.672 55.238 56.048 -0.230 0.000 1.295 127 H CB 1.165 30.816 29.762 -0.185 0.000 1.744 127 H HN 0.501 nan 8.280 nan 0.000 0.513 128 F N 3.242 122.576 119.950 -1.026 0.000 2.576 128 F HA 0.659 5.186 4.527 -0.001 0.000 0.313 128 F C -1.532 173.559 175.800 -1.181 0.000 1.078 128 F CA -1.450 55.889 58.000 -1.101 0.000 0.921 128 F CB 1.767 40.049 39.000 -1.196 0.000 1.232 128 F HN 0.554 nan 8.300 nan 0.000 0.459 129 M N 3.874 123.043 119.600 -0.718 0.000 2.224 129 M HA 0.595 5.075 4.480 -0.001 0.000 0.281 129 M C -2.525 173.504 176.300 -0.451 0.000 1.025 129 M CA -0.335 54.683 55.300 -0.471 0.000 0.954 129 M CB 1.571 34.032 32.600 -0.232 0.000 1.639 129 M HN 0.661 nan 8.290 nan 0.000 0.461 130 F N 3.913 123.855 119.950 -0.014 0.000 2.427 130 F HA 0.466 4.992 4.527 -0.000 0.000 0.348 130 F C 0.736 176.416 175.800 -0.199 0.000 1.125 130 F CA -0.623 57.259 58.000 -0.196 0.000 0.989 130 F CB 1.187 39.944 39.000 -0.406 0.000 1.165 130 F HN 0.608 nan 8.300 nan 0.000 0.442 131 N N 1.512 120.203 118.700 -0.015 0.000 2.227 131 N HA 0.010 4.750 4.740 -0.001 0.000 0.196 131 N C -0.437 175.052 175.510 -0.036 0.000 1.142 131 N CA 0.276 53.332 53.050 0.010 0.000 0.887 131 N CB 0.976 39.487 38.487 0.039 0.000 1.022 131 N HN 0.650 nan 8.380 nan 0.000 0.500 132 Q N 0.057 119.771 119.800 -0.143 0.000 2.268 132 Q HA 0.309 4.649 4.340 -0.001 0.000 0.266 132 Q C -1.729 174.135 176.000 -0.227 0.000 1.006 132 Q CA -0.420 55.330 55.803 -0.088 0.000 0.824 132 Q CB 1.203 29.945 28.738 0.007 0.000 1.306 132 Q HN -0.157 nan 8.270 nan 0.000 0.424 133 F N 1.243 121.244 119.950 0.085 0.000 2.425 133 F HA 0.544 5.070 4.527 -0.000 0.000 0.331 133 F C 0.633 176.443 175.800 0.016 0.000 1.085 133 F CA -0.251 57.758 58.000 0.015 0.000 1.028 133 F CB 2.000 40.992 39.000 -0.014 0.000 1.177 133 F HN 0.548 nan 8.300 nan 0.000 0.487 134 S N 1.149 116.946 115.700 0.162 0.000 2.648 134 S HA 0.377 4.847 4.470 -0.001 0.000 0.305 134 S C 0.833 175.478 174.600 0.075 0.000 1.094 134 S CA -0.974 57.284 58.200 0.098 0.000 0.983 134 S CB 1.898 65.135 63.200 0.062 0.000 1.101 134 S HN 0.750 nan 8.310 nan 0.000 0.514 135 K N 0.130 120.561 120.400 0.051 0.000 2.089 135 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 135 K C -0.241 176.370 176.600 0.019 0.000 1.048 135 K CA 2.063 58.369 56.287 0.031 0.000 0.926 135 K CB -0.256 32.258 32.500 0.023 0.000 0.714 135 K HN 0.741 nan 8.250 nan 0.000 0.448 136 D N 0.520 120.930 120.400 0.016 0.000 2.432 136 D HA 0.065 4.705 4.640 -0.001 0.000 0.265 136 D C -1.489 174.811 176.300 0.000 0.000 1.160 136 D CA -0.376 53.625 54.000 0.002 0.000 0.911 136 D CB 0.998 41.795 40.800 -0.005 0.000 1.052 136 D HN -0.018 nan 8.370 nan 0.000 0.508 137 Q N 2.587 122.388 119.800 0.001 0.000 2.566 137 Q HA 0.179 4.519 4.340 -0.001 0.000 0.221 137 Q C 0.598 176.576 176.000 -0.036 0.000 1.195 137 Q CA 0.035 55.835 55.803 -0.005 0.000 0.967 137 Q CB 0.505 29.245 28.738 0.004 0.000 1.337 137 Q HN 0.297 nan 8.270 nan 0.000 0.553 138 K N 1.169 121.533 120.400 -0.060 0.000 2.442 138 K HA -0.099 4.221 4.320 -0.001 0.000 0.198 138 K C 0.067 176.527 176.600 -0.233 0.000 1.042 138 K CA 1.146 57.353 56.287 -0.134 0.000 0.958 138 K CB 0.392 32.798 32.500 -0.156 0.000 0.766 138 K HN 0.589 nan 8.250 nan 0.000 0.474 139 D N 0.113 120.429 120.400 -0.139 0.000 2.358 139 D HA 0.046 4.686 4.640 -0.001 0.000 0.224 139 D C -0.007 176.248 176.300 -0.074 0.000 1.123 139 D CA 0.030 53.925 54.000 -0.174 0.000 0.833 139 D CB -0.034 40.755 40.800 -0.019 0.000 0.946 139 D HN 0.018 nan 8.370 nan 0.000 0.505 140 L N 0.363 121.584 121.223 -0.003 0.000 2.408 140 L HA 0.471 4.811 4.340 -0.001 0.000 0.268 140 L C -0.433 176.487 176.870 0.082 0.000 0.986 140 L CA -1.027 53.843 54.840 0.050 0.000 0.820 140 L CB 2.709 44.777 42.059 0.014 0.000 1.303 140 L HN -0.170 nan 8.230 nan 0.000 0.411 141 I N 4.302 124.917 120.570 0.075 0.000 2.291 141 I HA 0.281 4.451 4.170 -0.001 0.000 0.290 141 I C -0.334 175.795 176.117 0.020 0.000 1.050 141 I CA -0.325 61.002 61.300 0.046 0.000 1.245 141 I CB 0.950 38.940 38.000 -0.017 0.000 1.405 141 I HN 0.328 nan 8.210 nan 0.000 0.478 142 L N 7.336 128.561 121.223 0.005 0.000 2.292 142 L HA 0.408 4.747 4.340 -0.001 0.000 0.284 142 L C -0.098 176.759 176.870 -0.022 0.000 1.065 142 L CA -0.338 54.491 54.840 -0.018 0.000 0.806 142 L CB 0.831 42.872 42.059 -0.031 0.000 1.175 142 L HN 0.581 nan 8.230 nan 0.000 0.431 143 Q N 1.594 121.376 119.800 -0.029 0.000 2.413 143 Q HA 0.629 4.968 4.340 -0.001 0.000 0.276 143 Q C 0.393 176.364 176.000 -0.049 0.000 1.099 143 Q CA -0.318 55.464 55.803 -0.036 0.000 0.814 143 Q CB 2.516 31.233 28.738 -0.035 0.000 1.379 143 Q HN 0.804 nan 8.270 nan 0.000 0.436 144 G N 1.863 110.634 108.800 -0.050 0.000 2.550 144 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.277 144 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.277 144 G C -0.143 174.728 174.900 -0.048 0.000 1.190 144 G CA 0.335 45.403 45.100 -0.053 0.000 0.971 144 G HN 0.755 nan 8.290 nan 0.000 0.559 145 D N 1.885 122.255 120.400 -0.051 0.000 2.328 145 D HA 0.425 5.065 4.640 -0.001 0.000 0.226 145 D C 1.437 177.707 176.300 -0.051 0.000 1.066 145 D CA 0.884 54.857 54.000 -0.046 0.000 0.861 145 D CB -0.257 40.518 40.800 -0.042 0.000 0.912 145 D HN 0.881 nan 8.370 nan 0.000 0.521 146 A N 1.120 123.903 122.820 -0.061 0.000 2.511 146 A HA 0.415 4.735 4.320 -0.001 0.000 0.242 146 A C 0.833 178.375 177.584 -0.071 0.000 1.069 146 A CA 0.195 52.186 52.037 -0.077 0.000 0.763 146 A CB 0.084 19.030 19.000 -0.090 0.000 1.001 146 A HN 0.193 nan 8.150 nan 0.000 0.498 147 T N -0.879 113.626 114.554 -0.082 0.000 2.868 147 T HA 0.791 5.141 4.350 -0.001 0.000 0.306 147 T C -0.289 174.357 174.700 -0.089 0.000 1.224 147 T CA -0.039 62.020 62.100 -0.067 0.000 1.012 147 T CB 1.518 70.360 68.868 -0.042 0.000 1.221 147 T HN 1.372 nan 8.240 nan 0.000 0.499 148 T N -2.593 111.925 114.554 -0.060 0.000 2.858 148 T HA 0.797 5.147 4.350 -0.001 0.000 0.285 148 T C 1.157 175.866 174.700 0.014 0.000 1.052 148 T CA -0.042 62.032 62.100 -0.042 0.000 1.009 148 T CB 1.113 69.973 68.868 -0.013 0.000 1.241 148 T HN 2.182 nan 8.240 nan 0.000 0.542 149 G N 0.304 109.141 108.800 0.062 0.000 2.336 149 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.233 149 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.233 149 G C 0.415 175.350 174.900 0.058 0.000 1.053 149 G CA 0.122 45.260 45.100 0.063 0.000 0.625 149 G HN 1.167 nan 8.290 nan 0.000 0.511 150 T N 2.752 117.331 114.554 0.043 0.000 2.891 150 T HA 0.415 4.765 4.350 -0.001 0.000 0.258 150 T C 0.620 175.356 174.700 0.060 0.000 0.942 150 T CA 0.982 63.106 62.100 0.041 0.000 1.200 150 T CB -0.039 68.845 68.868 0.026 0.000 0.922 150 T HN 0.516 nan 8.240 nan 0.000 0.585 151 D N 2.150 122.588 120.400 0.063 0.000 3.090 151 D HA -0.196 4.444 4.640 -0.001 0.000 0.215 151 D C 1.220 177.580 176.300 0.100 0.000 1.140 151 D CA 1.379 55.422 54.000 0.072 0.000 0.937 151 D CB -1.393 39.449 40.800 0.069 0.000 1.108 151 D HN 1.016 nan 8.370 nan 0.000 0.420 152 G N -0.480 108.391 108.800 0.118 0.000 2.159 152 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.256 152 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.256 152 G C 0.213 175.283 174.900 0.284 0.000 0.977 152 G CA 0.502 45.703 45.100 0.170 0.000 0.652 152 G HN 0.434 nan 8.290 nan 0.000 0.531 153 N N -0.579 118.253 118.700 0.219 0.000 2.485 153 N HA 0.668 5.408 4.740 -0.001 0.000 0.280 153 N C -0.508 175.004 175.510 0.004 0.000 1.205 153 N CA -0.622 52.562 53.050 0.222 0.000 0.959 153 N CB 1.600 40.167 38.487 0.133 0.000 1.206 153 N HN 0.298 nan 8.380 nan 0.000 0.545 154 L N 1.050 122.105 121.223 -0.281 0.000 2.280 154 L HA 0.344 4.683 4.340 -0.001 0.000 0.287 154 L C -0.586 176.140 176.870 -0.240 0.000 1.023 154 L CA -0.270 54.258 54.840 -0.520 0.000 0.819 154 L CB 0.601 41.967 42.059 -1.155 0.000 1.212 154 L HN 0.289 nan 8.230 nan 0.000 0.420 155 E N 6.187 126.295 120.200 -0.154 0.000 2.055 155 E HA 0.183 4.533 4.350 -0.001 0.000 0.274 155 E C 0.822 177.363 176.600 -0.099 0.000 0.949 155 E CA -0.156 56.193 56.400 -0.084 0.000 0.775 155 E CB 1.498 31.171 29.700 -0.044 0.000 1.097 155 E HN 0.771 nan 8.360 nan 0.000 0.404 156 L N 1.440 122.604 121.223 -0.098 0.000 2.201 156 L HA -0.085 4.254 4.340 -0.001 0.000 0.212 156 L C 1.242 178.070 176.870 -0.071 0.000 1.105 156 L CA 1.104 55.883 54.840 -0.102 0.000 0.775 156 L CB -0.188 41.804 42.059 -0.111 0.000 0.913 156 L HN 0.400 nan 8.230 nan 0.000 0.440 157 T N -3.576 110.950 114.554 -0.047 0.000 2.916 157 T HA 0.423 4.773 4.350 -0.001 0.000 0.292 157 T C -0.146 174.539 174.700 -0.025 0.000 1.064 157 T CA -0.954 61.125 62.100 -0.036 0.000 1.011 157 T CB 1.970 70.823 68.868 -0.025 0.000 1.152 157 T HN -0.102 nan 8.240 nan 0.000 0.510 158 R N 0.464 120.950 120.500 -0.023 0.000 2.502 158 R HA 0.444 4.784 4.340 -0.001 0.000 0.292 158 R C -0.811 175.485 176.300 -0.007 0.000 0.998 158 R CA 0.157 56.247 56.100 -0.017 0.000 1.056 158 R CB -0.053 30.235 30.300 -0.020 0.000 0.939 158 R HN 0.508 nan 8.270 nan 0.000 0.411 159 V N 3.071 122.982 119.914 -0.003 0.000 2.709 159 V HA 0.276 4.396 4.120 -0.001 0.000 0.308 159 V C -0.078 176.019 176.094 0.004 0.000 1.062 159 V CA -0.845 61.458 62.300 0.005 0.000 0.901 159 V CB 2.080 33.910 31.823 0.011 0.000 1.003 159 V HN 0.972 nan 8.190 nan 0.000 0.425 160 S N 2.116 117.820 115.700 0.007 0.000 2.632 160 S HA 0.223 4.693 4.470 -0.001 0.000 0.267 160 S C 1.568 176.172 174.600 0.008 0.000 1.276 160 S CA 0.163 58.366 58.200 0.005 0.000 0.998 160 S CB 1.362 64.565 63.200 0.005 0.000 0.953 160 S HN 1.229 nan 8.310 nan 0.000 0.547 161 S N 1.824 117.528 115.700 0.007 0.000 2.389 161 S HA -0.320 4.150 4.470 -0.001 0.000 0.231 161 S C 1.252 175.859 174.600 0.012 0.000 1.052 161 S CA 1.809 60.014 58.200 0.009 0.000 1.053 161 S CB -1.515 61.689 63.200 0.007 0.000 0.886 161 S HN 1.001 nan 8.310 nan 0.000 0.456 162 N N 1.478 120.185 118.700 0.012 0.000 2.501 162 N HA 0.318 5.058 4.740 -0.001 0.000 0.195 162 N C 1.142 176.662 175.510 0.017 0.000 1.213 162 N CA 0.603 53.662 53.050 0.014 0.000 0.864 162 N CB -0.615 37.880 38.487 0.013 0.000 0.999 162 N HN 0.717 nan 8.380 nan 0.000 0.454 163 G N -0.723 108.088 108.800 0.018 0.000 2.162 163 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 163 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 163 G C 0.016 174.931 174.900 0.025 0.000 0.976 163 G CA 0.487 45.601 45.100 0.023 0.000 0.655 163 G HN 0.852 nan 8.290 nan 0.000 0.533 164 S N 1.061 116.774 115.700 0.022 0.000 2.525 164 S HA 0.733 5.203 4.470 -0.001 0.000 0.278 164 S C -1.630 172.983 174.600 0.023 0.000 1.234 164 S CA -1.116 57.099 58.200 0.024 0.000 1.058 164 S CB 2.760 65.973 63.200 0.022 0.000 0.983 164 S HN 0.345 nan 8.310 nan 0.000 0.495 165 P HA 0.149 nan 4.420 nan 0.000 0.272 165 P C -0.983 176.327 177.300 0.017 0.000 1.230 165 P CA -0.259 62.857 63.100 0.026 0.000 0.788 165 P CB 0.494 32.218 31.700 0.041 0.000 0.949 166 Q N -0.018 119.786 119.800 0.006 0.000 2.413 166 Q HA 0.569 4.909 4.340 -0.001 0.000 0.276 166 Q C 0.291 176.281 176.000 -0.017 0.000 1.099 166 Q CA -0.961 54.838 55.803 -0.007 0.000 0.814 166 Q CB 2.311 31.041 28.738 -0.012 0.000 1.379 166 Q HN 0.522 nan 8.270 nan 0.000 0.436 167 G N -0.222 108.558 108.800 -0.033 0.000 2.562 167 G HA2 0.307 4.266 3.960 -0.001 0.000 0.275 167 G HA3 0.307 4.266 3.960 -0.001 0.000 0.275 167 G C -0.194 174.672 174.900 -0.055 0.000 1.196 167 G CA -0.378 44.689 45.100 -0.054 0.000 0.908 167 G HN 0.613 nan 8.290 nan 0.000 0.524 168 S N -1.556 114.104 115.700 -0.066 0.000 3.559 168 S HA -0.169 4.301 4.470 -0.001 0.000 0.369 168 S C 0.385 174.955 174.600 -0.050 0.000 0.987 168 S CA 1.000 59.164 58.200 -0.060 0.000 1.187 168 S CB -1.400 61.763 63.200 -0.061 0.000 0.914 168 S HN 1.066 nan 8.310 nan 0.000 0.480 169 S N -0.167 115.506 115.700 -0.046 0.000 2.532 169 S HA 0.830 5.300 4.470 -0.001 0.000 0.301 169 S C -0.621 173.949 174.600 -0.049 0.000 1.083 169 S CA -0.257 57.917 58.200 -0.043 0.000 1.025 169 S CB 2.065 65.244 63.200 -0.034 0.000 1.056 169 S HN 0.861 nan 8.310 nan 0.000 0.494 170 V N 3.252 123.132 119.914 -0.056 0.000 2.851 170 V HA 0.912 5.031 4.120 -0.001 0.000 0.307 170 V C -0.298 175.752 176.094 -0.074 0.000 1.129 170 V CA 0.380 62.638 62.300 -0.070 0.000 0.932 170 V CB 1.504 33.279 31.823 -0.080 0.000 1.024 170 V HN 1.155 nan 8.190 nan 0.000 0.426 171 G N 5.465 114.214 108.800 -0.085 0.000 2.718 171 G HA2 0.791 4.751 3.960 -0.001 0.000 0.295 171 G HA3 0.791 4.751 3.960 -0.001 0.000 0.295 171 G C -1.693 173.151 174.900 -0.093 0.000 1.421 171 G CA -0.874 44.176 45.100 -0.083 0.000 0.902 171 G HN 0.811 nan 8.290 nan 0.000 0.501 172 R N -0.652 119.804 120.500 -0.074 0.000 2.774 172 R HA 0.806 5.146 4.340 -0.001 0.000 0.272 172 R C -1.068 175.213 176.300 -0.032 0.000 1.000 172 R CA -0.896 55.181 56.100 -0.037 0.000 0.906 172 R CB 2.685 32.992 30.300 0.012 0.000 1.227 172 R HN 0.845 nan 8.270 nan 0.000 0.468 173 A N 2.260 125.061 122.820 -0.031 0.000 2.385 173 A HA 0.619 4.939 4.320 -0.001 0.000 0.290 173 A C -1.493 176.119 177.584 0.048 0.000 1.094 173 A CA -0.575 51.450 52.037 -0.021 0.000 0.729 173 A CB 0.744 19.686 19.000 -0.097 0.000 1.194 173 A HN 0.374 nan 8.150 nan 0.000 0.442 174 L N 2.097 123.380 121.223 0.101 0.000 2.346 174 L HA 0.583 4.923 4.340 -0.001 0.000 0.274 174 L C -0.119 176.874 176.870 0.206 0.000 1.007 174 L CA -0.440 54.475 54.840 0.125 0.000 0.818 174 L CB 1.250 43.320 42.059 0.019 0.000 1.284 174 L HN 0.681 nan 8.230 nan 0.000 0.424 175 F N 1.053 121.058 119.950 0.090 0.000 2.529 175 F HA 0.019 4.546 4.527 -0.001 0.000 0.365 175 F C 1.132 176.925 175.800 -0.012 0.000 1.102 175 F CA 0.057 58.006 58.000 -0.085 0.000 1.271 175 F CB 0.425 39.217 39.000 -0.347 0.000 1.120 175 F HN 0.503 nan 8.300 nan 0.000 0.579 176 Y N 4.253 124.028 120.300 -0.875 0.000 2.165 176 Y HA -0.017 4.533 4.550 -0.001 0.000 0.286 176 Y C 1.198 176.811 175.900 -0.480 0.000 1.155 176 Y CA 1.488 59.226 58.100 -0.603 0.000 1.164 176 Y CB -0.464 37.653 38.460 -0.572 0.000 0.978 176 Y HN 0.583 nan 8.280 nan 0.000 0.513 177 A N 0.678 123.177 122.820 -0.535 0.000 2.327 177 A HA 0.434 4.753 4.320 -0.001 0.000 0.283 177 A C -2.460 175.188 177.584 0.107 0.000 1.127 177 A CA -1.525 50.456 52.037 -0.093 0.000 0.810 177 A CB -0.138 18.929 19.000 0.112 0.000 1.066 177 A HN 0.140 nan 8.150 nan 0.000 0.492 178 P HA 0.313 nan 4.420 nan 0.000 0.272 178 P C -0.852 176.702 177.300 0.423 0.000 1.223 178 P CA -0.138 63.093 63.100 0.217 0.000 0.784 178 P CB 0.816 32.597 31.700 0.135 0.000 0.923 179 V N 2.206 122.351 119.914 0.386 0.000 2.495 179 V HA 0.191 4.310 4.120 -0.001 0.000 0.298 179 V C 0.023 176.181 176.094 0.107 0.000 1.031 179 V CA -0.461 62.023 62.300 0.307 0.000 0.871 179 V CB 1.193 33.152 31.823 0.226 0.000 0.988 179 V HN 0.579 nan 8.190 nan 0.000 0.432 180 H N 3.896 122.751 119.070 -0.358 0.000 2.908 180 H HA 0.243 4.798 4.556 -0.001 0.000 0.269 180 H C 0.802 175.889 175.328 -0.401 0.000 1.303 180 H CA -0.530 54.932 56.048 -0.977 0.000 1.341 180 H CB 0.920 29.918 29.762 -1.273 0.000 1.519 180 H HN 0.657 nan 8.280 nan 0.000 0.505 181 I N 5.927 126.408 120.570 -0.149 0.000 2.500 181 I HA -0.054 4.116 4.170 -0.001 0.000 0.252 181 I C 0.085 176.293 176.117 0.151 0.000 1.142 181 I CA 0.590 61.927 61.300 0.061 0.000 1.451 181 I CB 0.090 38.178 38.000 0.146 0.000 1.093 181 I HN 0.556 nan 8.210 nan 0.000 0.430 182 W N -0.271 120.950 121.300 -0.132 0.000 3.025 182 W HA 0.618 5.278 4.660 -0.000 0.000 0.343 182 W C -1.227 175.140 176.519 -0.253 0.000 1.246 182 W CA -0.826 56.444 57.345 -0.125 0.000 1.178 182 W CB 0.710 30.174 29.460 0.006 0.000 1.463 182 W HN -0.105 nan 8.180 nan 0.000 0.578 183 E N 0.577 120.884 120.200 0.178 0.000 2.388 183 E HA 0.199 4.548 4.350 -0.001 0.000 0.289 183 E C 0.594 177.356 176.600 0.270 0.000 0.944 183 E CA 0.104 56.503 56.400 -0.003 0.000 0.792 183 E CB 2.144 31.662 29.700 -0.303 0.000 1.239 183 E HN 0.461 nan 8.360 nan 0.000 0.412 184 S N 1.821 117.721 115.700 0.334 0.000 2.420 184 S HA -0.227 4.243 4.470 -0.001 0.000 0.237 184 S C 1.549 176.233 174.600 0.140 0.000 1.023 184 S CA 1.723 60.086 58.200 0.271 0.000 0.991 184 S CB -0.369 62.981 63.200 0.251 0.000 0.792 184 S HN 0.493 nan 8.310 nan 0.000 0.488 185 S N 0.936 116.694 115.700 0.097 0.000 2.605 185 S HA 0.624 5.094 4.470 -0.001 0.000 0.217 185 S C 0.559 175.182 174.600 0.039 0.000 0.958 185 S CA -0.175 58.061 58.200 0.060 0.000 0.919 185 S CB -0.303 62.928 63.200 0.051 0.000 0.780 185 S HN 0.752 nan 8.310 nan 0.000 0.507 186 A N 1.001 123.846 122.820 0.042 0.000 2.401 186 A HA 0.595 4.915 4.320 -0.001 0.000 0.259 186 A C 1.150 178.744 177.584 0.016 0.000 1.103 186 A CA -0.543 51.504 52.037 0.017 0.000 0.789 186 A CB 0.484 19.492 19.000 0.014 0.000 1.035 186 A HN 0.246 nan 8.150 nan 0.000 0.491 187 V N 2.451 122.363 119.914 -0.002 0.000 2.535 187 V HA 0.028 4.148 4.120 -0.001 0.000 0.246 187 V C 0.775 176.857 176.094 -0.021 0.000 1.045 187 V CA 1.788 64.081 62.300 -0.011 0.000 1.058 187 V CB 0.076 31.887 31.823 -0.020 0.000 0.689 187 V HN 0.759 nan 8.190 nan 0.000 0.461 188 V N -0.678 119.221 119.914 -0.025 0.000 2.817 188 V HA 0.849 4.968 4.120 -0.001 0.000 0.303 188 V C -1.381 174.702 176.094 -0.018 0.000 1.151 188 V CA -0.021 62.259 62.300 -0.034 0.000 0.929 188 V CB 1.737 33.524 31.823 -0.060 0.000 1.030 188 V HN 0.251 nan 8.190 nan 0.000 0.427 189 A N 4.726 127.552 122.820 0.009 0.000 2.371 189 A HA 1.045 5.364 4.320 -0.001 0.000 0.311 189 A C -0.364 177.264 177.584 0.073 0.000 1.068 189 A CA 0.090 52.166 52.037 0.065 0.000 0.744 189 A CB 1.991 21.082 19.000 0.152 0.000 1.239 189 A HN 2.042 nan 8.150 nan 0.000 0.435 190 S N 0.316 116.070 115.700 0.090 0.000 2.567 190 S HA 0.866 5.336 4.470 -0.001 0.000 0.270 190 S C -0.861 173.807 174.600 0.114 0.000 1.152 190 S CA -0.641 57.583 58.200 0.041 0.000 0.835 190 S CB 1.040 64.182 63.200 -0.096 0.000 1.115 190 S HN 1.897 nan 8.310 nan 0.000 0.459 191 F N -0.956 119.017 119.950 0.038 0.000 2.662 191 F HA 0.918 5.445 4.527 -0.001 0.000 0.312 191 F C -0.932 174.791 175.800 -0.128 0.000 1.113 191 F CA -0.806 57.108 58.000 -0.143 0.000 0.951 191 F CB 1.445 40.416 39.000 -0.047 0.000 1.344 191 F HN 0.905 nan 8.300 nan 0.000 0.462 192 E N 1.214 121.392 120.200 -0.037 0.000 2.343 192 E HA 0.763 5.113 4.350 -0.001 0.000 0.278 192 E C -1.995 174.607 176.600 0.002 0.000 0.910 192 E CA -1.105 55.281 56.400 -0.024 0.000 0.757 192 E CB 2.316 31.950 29.700 -0.110 0.000 1.218 192 E HN 1.178 nan 8.360 nan 0.000 0.435 193 A N 2.456 125.340 122.820 0.106 0.000 2.449 193 A HA 0.777 5.096 4.320 -0.001 0.000 0.302 193 A C -1.077 176.605 177.584 0.163 0.000 1.048 193 A CA -0.514 51.606 52.037 0.138 0.000 0.708 193 A CB 2.234 21.132 19.000 -0.169 0.000 1.274 193 A HN 0.456 nan 8.150 nan 0.000 0.410 194 T N 1.794 116.522 114.554 0.289 0.000 2.952 194 T HA 0.728 5.078 4.350 -0.001 0.000 0.305 194 T C -1.164 173.805 174.700 0.449 0.000 1.064 194 T CA -0.202 62.023 62.100 0.207 0.000 1.008 194 T CB 0.921 69.897 68.868 0.180 0.000 1.078 194 T HN 1.172 nan 8.240 nan 0.000 0.459 195 F N -0.694 119.342 119.950 0.143 0.000 2.641 195 F HA 0.773 5.299 4.527 -0.001 0.000 0.308 195 F C -0.387 175.512 175.800 0.164 0.000 1.105 195 F CA -1.161 56.978 58.000 0.232 0.000 0.964 195 F CB 0.911 40.036 39.000 0.208 0.000 1.294 195 F HN 0.532 nan 8.300 nan 0.000 0.442 196 T N 0.728 115.450 114.554 0.279 0.000 2.855 196 T HA 0.830 5.180 4.350 -0.001 0.000 0.281 196 T C -0.938 173.910 174.700 0.246 0.000 1.007 196 T CA -0.532 61.599 62.100 0.051 0.000 1.009 196 T CB 1.554 70.422 68.868 0.001 0.000 0.983 196 T HN 0.922 nan 8.240 nan 0.000 0.455 197 F N 1.027 121.060 119.950 0.138 0.000 2.629 197 F HA 0.874 5.401 4.527 -0.001 0.000 0.316 197 F C -1.707 174.198 175.800 0.175 0.000 1.081 197 F CA -2.006 56.113 58.000 0.198 0.000 0.954 197 F CB 1.487 40.644 39.000 0.260 0.000 1.337 197 F HN 0.601 nan 8.300 nan 0.000 0.474 198 L N 3.140 124.580 121.223 0.360 0.000 2.457 198 L HA 0.590 4.929 4.340 -0.001 0.000 0.266 198 L C -1.680 175.388 176.870 0.330 0.000 0.979 198 L CA -0.733 54.270 54.840 0.272 0.000 0.857 198 L CB 1.125 43.281 42.059 0.161 0.000 1.213 198 L HN 0.693 nan 8.230 nan 0.000 0.418 199 I N 4.853 125.667 120.570 0.408 0.000 2.312 199 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 199 I C -0.173 176.063 176.117 0.198 0.000 1.008 199 I CA -0.406 61.077 61.300 0.305 0.000 1.226 199 I CB 1.208 39.426 38.000 0.363 0.000 1.371 199 I HN 0.552 nan 8.210 nan 0.000 0.468 200 K N 4.680 125.163 120.400 0.139 0.000 2.397 200 K HA 0.581 4.900 4.320 -0.001 0.000 0.253 200 K C -1.264 175.381 176.600 0.076 0.000 0.932 200 K CA -0.399 55.943 56.287 0.092 0.000 0.795 200 K CB 2.070 34.616 32.500 0.078 0.000 1.159 200 K HN 0.524 nan 8.250 nan 0.000 0.424 201 S N 3.748 119.483 115.700 0.058 0.000 2.538 201 S HA 0.429 4.899 4.470 -0.001 0.000 0.288 201 S C -2.180 172.445 174.600 0.041 0.000 1.108 201 S CA -1.673 56.562 58.200 0.059 0.000 0.971 201 S CB 1.512 64.752 63.200 0.067 0.000 1.041 201 S HN 0.507 nan 8.310 nan 0.000 0.483 202 P HA -0.029 nan 4.420 nan 0.000 0.218 202 P C 0.190 177.507 177.300 0.028 0.000 1.149 202 P CA 0.990 64.111 63.100 0.036 0.000 0.817 202 P CB 0.066 31.793 31.700 0.044 0.000 0.785 203 D N -1.579 118.843 120.400 0.037 0.000 2.570 203 D HA 0.093 4.733 4.640 -0.001 0.000 0.266 203 D C 0.491 176.763 176.300 -0.047 0.000 1.182 203 D CA -0.190 53.818 54.000 0.013 0.000 1.088 203 D CB 0.186 41.025 40.800 0.065 0.000 1.186 203 D HN -0.040 nan 8.370 nan 0.000 0.618 204 S N -2.030 113.584 115.700 -0.143 0.000 2.575 204 S HA 0.119 4.589 4.470 -0.001 0.000 0.237 204 S C -0.097 174.234 174.600 -0.449 0.000 0.975 204 S CA -0.524 57.508 58.200 -0.280 0.000 0.960 204 S CB -0.458 62.535 63.200 -0.346 0.000 0.822 204 S HN 0.424 nan 8.310 nan 0.000 0.472 205 H N 2.155 121.187 119.070 -0.064 0.000 2.569 205 H HA 0.453 5.009 4.556 -0.001 0.000 0.247 205 H C -3.134 172.186 175.328 -0.014 0.000 1.346 205 H CA -1.811 54.160 56.048 -0.128 0.000 1.502 205 H CB 0.924 30.419 29.762 -0.445 0.000 1.512 205 H HN 0.301 nan 8.280 nan 0.000 0.502 206 P HA 0.457 nan 4.420 nan 0.000 0.277 206 P C -0.714 176.729 177.300 0.238 0.000 1.240 206 P CA -0.354 62.843 63.100 0.162 0.000 0.798 206 P CB 1.479 33.243 31.700 0.107 0.000 0.979 207 A N 1.211 124.145 122.820 0.190 0.000 2.605 207 A HA 0.396 4.715 4.320 -0.001 0.000 0.294 207 A C -0.344 177.297 177.584 0.095 0.000 1.062 207 A CA -0.378 51.753 52.037 0.156 0.000 0.682 207 A CB 0.837 19.839 19.000 0.003 0.000 1.278 207 A HN 0.464 nan 8.150 nan 0.000 0.410 208 D N -0.083 120.362 120.400 0.074 0.000 2.454 208 D HA 0.408 5.047 4.640 -0.001 0.000 0.219 208 D C 0.754 177.124 176.300 0.117 0.000 1.081 208 D CA 1.540 55.600 54.000 0.101 0.000 0.867 208 D CB 1.327 42.157 40.800 0.049 0.000 1.054 208 D HN 1.355 nan 8.370 nan 0.000 0.500 209 G N 0.579 109.432 108.800 0.088 0.000 2.351 209 G HA2 0.119 4.078 3.960 -0.001 0.000 0.353 209 G HA3 0.119 4.078 3.960 -0.001 0.000 0.353 209 G C -1.564 173.345 174.900 0.015 0.000 1.358 209 G CA -0.890 44.256 45.100 0.078 0.000 0.995 209 G HN 0.021 nan 8.290 nan 0.000 0.611 210 I N 0.231 120.786 120.570 -0.025 0.000 2.846 210 I HA 0.799 4.969 4.170 -0.001 0.000 0.307 210 I C 0.392 176.469 176.117 -0.066 0.000 1.053 210 I CA -0.958 60.300 61.300 -0.071 0.000 1.050 210 I CB 2.187 40.127 38.000 -0.101 0.000 1.239 210 I HN 1.178 nan 8.210 nan 0.000 0.439 211 A N 3.615 126.389 122.820 -0.076 0.000 2.520 211 A HA 0.666 4.986 4.320 -0.001 0.000 0.298 211 A C -1.637 175.951 177.584 0.006 0.000 1.051 211 A CA -0.385 51.652 52.037 -0.000 0.000 0.690 211 A CB 1.436 20.434 19.000 -0.003 0.000 1.281 211 A HN 0.545 nan 8.150 nan 0.000 0.402 212 F N 3.217 123.153 119.950 -0.023 0.000 2.420 212 F HA 0.789 5.316 4.527 -0.001 0.000 0.342 212 F C -0.855 175.022 175.800 0.130 0.000 1.113 212 F CA -1.290 56.672 58.000 -0.064 0.000 1.059 212 F CB 0.805 39.848 39.000 0.071 0.000 1.128 212 F HN 0.609 nan 8.300 nan 0.000 0.475 213 F N 5.042 124.374 119.950 -1.031 0.000 2.643 213 F HA 0.807 5.334 4.527 -0.000 0.000 0.314 213 F C -1.973 173.383 175.800 -0.740 0.000 1.096 213 F CA -1.876 55.706 58.000 -0.697 0.000 0.953 213 F CB 1.095 39.858 39.000 -0.395 0.000 1.345 213 F HN 0.275 nan 8.300 nan 0.000 0.468 214 I N 2.433 122.814 120.570 -0.315 0.000 2.436 214 I HA 0.636 4.806 4.170 -0.001 0.000 0.289 214 I C -0.586 175.534 176.117 0.006 0.000 1.010 214 I CA -0.486 60.650 61.300 -0.274 0.000 1.098 214 I CB 2.111 39.998 38.000 -0.187 0.000 1.266 214 I HN 0.919 nan 8.210 nan 0.000 0.434 215 S N 4.118 119.831 115.700 0.021 0.000 2.720 215 S HA 0.518 4.988 4.470 -0.001 0.000 0.287 215 S C -0.963 173.679 174.600 0.069 0.000 1.168 215 S CA -1.118 57.146 58.200 0.106 0.000 0.832 215 S CB 1.484 64.810 63.200 0.210 0.000 1.166 215 S HN 0.636 nan 8.310 nan 0.000 0.493 216 N N 0.334 119.077 118.700 0.072 0.000 2.479 216 N HA 0.138 4.877 4.740 -0.001 0.000 0.257 216 N C 1.150 176.685 175.510 0.042 0.000 1.232 216 N CA -0.448 52.641 53.050 0.064 0.000 0.920 216 N CB 0.327 38.847 38.487 0.055 0.000 1.105 216 N HN 0.698 nan 8.380 nan 0.000 0.444 217 I N 0.041 120.631 120.570 0.034 0.000 2.185 217 I HA -0.323 3.846 4.170 -0.001 0.000 0.246 217 I C 1.411 177.509 176.117 -0.032 0.000 1.088 217 I CA 1.785 63.083 61.300 -0.003 0.000 1.347 217 I CB -0.353 37.636 38.000 -0.019 0.000 1.041 217 I HN 0.655 nan 8.210 nan 0.000 0.415 218 D N 0.081 120.465 120.400 -0.027 0.000 2.370 218 D HA -0.008 4.632 4.640 -0.001 0.000 0.230 218 D C 0.724 177.009 176.300 -0.026 0.000 1.143 218 D CA -0.015 53.962 54.000 -0.039 0.000 0.834 218 D CB -0.061 40.715 40.800 -0.040 0.000 0.944 218 D HN 0.083 nan 8.370 nan 0.000 0.504 219 S N 0.471 116.168 115.700 -0.006 0.000 2.568 219 S HA 0.280 4.749 4.470 -0.001 0.000 0.282 219 S C 0.148 174.735 174.600 -0.023 0.000 1.338 219 S CA -0.228 57.968 58.200 -0.007 0.000 1.045 219 S CB 0.423 63.644 63.200 0.034 0.000 0.873 219 S HN 0.465 nan 8.310 nan 0.000 0.516 220 S N 3.836 119.503 115.700 -0.054 0.000 2.651 220 S HA 0.548 5.018 4.470 -0.001 0.000 0.279 220 S C -0.513 174.022 174.600 -0.108 0.000 1.148 220 S CA -1.059 57.101 58.200 -0.066 0.000 0.837 220 S CB 0.460 63.628 63.200 -0.054 0.000 1.138 220 S HN 0.698 nan 8.310 nan 0.000 0.478 221 I N 2.337 122.840 120.570 -0.112 0.000 2.752 221 I HA 0.133 4.303 4.170 -0.001 0.000 0.286 221 I C -2.099 173.949 176.117 -0.115 0.000 1.180 221 I CA -1.107 60.110 61.300 -0.139 0.000 1.404 221 I CB -0.279 37.651 38.000 -0.116 0.000 1.389 221 I HN 0.459 nan 8.210 nan 0.000 0.549 222 P HA -0.004 nan 4.420 nan 0.000 0.268 222 P C -0.254 177.005 177.300 -0.068 0.000 1.208 222 P CA -0.148 62.899 63.100 -0.089 0.000 0.777 222 P CB 0.564 32.209 31.700 -0.091 0.000 0.875 223 S N 1.509 117.181 115.700 -0.047 0.000 2.549 223 S HA 0.372 4.842 4.470 -0.001 0.000 0.283 223 S C 1.070 175.649 174.600 -0.034 0.000 1.320 223 S CA 0.608 58.785 58.200 -0.039 0.000 1.058 223 S CB -0.984 62.199 63.200 -0.030 0.000 0.882 223 S HN 0.879 nan 8.310 nan 0.000 0.498 224 G N 3.310 112.089 108.800 -0.036 0.000 2.338 224 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.296 224 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.296 224 G C 0.290 175.172 174.900 -0.029 0.000 1.040 224 G CA 0.515 45.596 45.100 -0.031 0.000 1.004 224 G HN 1.439 nan 8.290 nan 0.000 0.509 225 S N -1.159 114.516 115.700 -0.043 0.000 2.624 225 S HA 0.511 4.981 4.470 -0.001 0.000 0.246 225 S C 0.857 175.427 174.600 -0.050 0.000 1.072 225 S CA 0.541 58.716 58.200 -0.042 0.000 1.045 225 S CB 0.416 63.573 63.200 -0.073 0.000 0.851 225 S HN 1.303 nan 8.310 nan 0.000 0.480 226 T N -1.696 112.831 114.554 -0.045 0.000 2.788 226 T HA 0.713 5.063 4.350 -0.001 0.000 0.280 226 T C 1.236 175.914 174.700 -0.037 0.000 0.984 226 T CA 0.086 62.157 62.100 -0.048 0.000 0.972 226 T CB 0.364 69.201 68.868 -0.051 0.000 1.039 226 T HN 1.301 nan 8.240 nan 0.000 0.530 227 G N 1.979 110.755 108.800 -0.042 0.000 2.574 227 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.286 227 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.286 227 G C 0.841 175.742 174.900 0.002 0.000 1.212 227 G CA 1.027 46.104 45.100 -0.039 0.000 0.979 227 G HN 1.255 nan 8.290 nan 0.000 0.557 228 R N 0.231 120.746 120.500 0.025 0.000 2.204 228 R HA -0.013 4.326 4.340 -0.001 0.000 0.253 228 R C 2.407 178.759 176.300 0.087 0.000 1.172 228 R CA 2.292 58.440 56.100 0.078 0.000 0.994 228 R CB -0.595 29.759 30.300 0.090 0.000 0.874 228 R HN 0.493 nan 8.270 nan 0.000 0.462 229 L N 1.039 122.303 121.223 0.068 0.000 2.599 229 L HA 0.182 4.522 4.340 -0.001 0.000 0.230 229 L C 0.637 177.547 176.870 0.066 0.000 1.141 229 L CA 0.061 54.970 54.840 0.114 0.000 0.877 229 L CB -0.295 41.819 42.059 0.092 0.000 1.009 229 L HN 0.233 nan 8.230 nan 0.000 0.447 230 L N 0.361 121.592 121.223 0.012 0.000 4.312 230 L HA -0.309 4.030 4.340 -0.001 0.000 0.427 230 L C 1.196 177.970 176.870 -0.160 0.000 1.149 230 L CA 0.448 55.257 54.840 -0.053 0.000 0.978 230 L CB -2.388 39.656 42.059 -0.025 0.000 1.963 230 L HN 0.574 nan 8.230 nan 0.000 0.970 231 G N -0.967 107.737 108.800 -0.162 0.000 2.179 231 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.257 231 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.257 231 G C 0.605 175.267 174.900 -0.397 0.000 1.010 231 G CA 0.580 45.542 45.100 -0.230 0.000 0.736 231 G HN 0.451 nan 8.290 nan 0.000 0.513 232 L N -2.514 118.422 121.223 -0.477 0.000 2.624 232 L HA 0.472 4.811 4.340 -0.001 0.000 0.222 232 L C 0.626 176.942 176.870 -0.923 0.000 1.046 232 L CA 0.113 54.434 54.840 -0.865 0.000 0.872 232 L CB 0.226 41.567 42.059 -1.197 0.000 1.190 232 L HN 0.117 nan 8.230 nan 0.000 0.487 233 F N 0.347 120.217 119.950 -0.134 0.000 2.522 233 F HA 0.397 4.924 4.527 -0.000 0.000 0.324 233 F C -1.530 174.227 175.800 -0.072 0.000 1.077 233 F CA -2.252 55.694 58.000 -0.090 0.000 0.944 233 F CB 0.548 39.509 39.000 -0.065 0.000 1.175 233 F HN -0.289 nan 8.300 nan 0.000 0.468 234 P HA -0.040 nan 4.420 nan 0.000 0.220 234 P C -0.600 176.734 177.300 0.057 0.000 1.152 234 P CA 1.280 64.412 63.100 0.053 0.000 0.812 234 P CB 0.340 32.064 31.700 0.039 0.000 0.792 235 D N -2.005 118.443 120.400 0.081 0.000 2.752 235 D HA 0.440 5.079 4.640 -0.001 0.000 0.313 235 D C -0.413 175.896 176.300 0.016 0.000 1.225 235 D CA -0.904 53.119 54.000 0.039 0.000 0.976 235 D CB -0.088 40.721 40.800 0.015 0.000 1.443 235 D HN -0.141 nan 8.370 nan 0.000 0.515 236 A N -0.466 122.344 122.820 -0.016 0.000 2.462 236 A HA 0.257 4.577 4.320 -0.001 0.000 0.261 236 A C 0.075 177.609 177.584 -0.084 0.000 1.323 236 A CA -0.462 51.542 52.037 -0.055 0.000 0.913 236 A CB -1.452 17.531 19.000 -0.029 0.000 1.028 236 A HN 0.449 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.653 118.700 -0.078 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.004 53.050 -0.076 0.000 0.885 237 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667