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 1jyi_1_C 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 0.025 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 D N 1.410 121.825 120.400 0.024 0.000 2.349 2 D HA 0.563 5.203 4.640 0.000 0.000 0.232 2 D C -0.547 175.780 176.300 0.045 0.000 1.071 2 D CA 0.509 54.522 54.000 0.020 0.000 0.832 2 D CB 1.530 42.319 40.800 -0.018 0.000 1.086 2 D HN 0.344 nan 8.370 nan 0.000 0.504 3 T N 3.847 118.437 114.554 0.059 0.000 2.728 3 T HA 0.366 4.717 4.350 0.000 0.000 0.296 3 T C 0.172 174.923 174.700 0.085 0.000 0.940 3 T CA -0.484 61.666 62.100 0.084 0.000 1.013 3 T CB 0.298 69.221 68.868 0.091 0.000 0.912 3 T HN 0.152 nan 8.240 nan 0.000 0.484 4 I N 3.509 124.144 120.570 0.110 0.000 2.693 4 I HA 0.592 4.762 4.170 0.000 0.000 0.303 4 I C -0.283 175.923 176.117 0.149 0.000 1.025 4 I CA -1.005 60.353 61.300 0.096 0.000 1.086 4 I CB 2.076 40.050 38.000 -0.044 0.000 1.268 4 I HN 0.260 nan 8.210 nan 0.000 0.440 5 V N 3.686 123.674 119.914 0.123 0.000 2.612 5 V HA 0.797 4.917 4.120 0.000 0.000 0.301 5 V C -0.387 175.781 176.094 0.125 0.000 1.059 5 V CA -0.449 61.930 62.300 0.132 0.000 0.886 5 V CB 1.798 33.680 31.823 0.098 0.000 1.007 5 V HN 0.944 nan 8.190 nan 0.000 0.426 6 A N 4.188 127.110 122.820 0.170 0.000 2.572 6 A HA 0.920 5.240 4.320 0.000 0.000 0.295 6 A C -1.458 176.250 177.584 0.207 0.000 1.072 6 A CA -0.604 51.536 52.037 0.172 0.000 0.691 6 A CB 2.276 21.362 19.000 0.144 0.000 1.291 6 A HN 0.668 nan 8.150 nan 0.000 0.404 7 V N 2.530 122.599 119.914 0.259 0.000 2.334 7 V HA 0.388 4.508 4.120 0.000 0.000 0.281 7 V C -0.071 176.129 176.094 0.176 0.000 1.016 7 V CA -0.336 62.107 62.300 0.237 0.000 0.832 7 V CB 0.967 32.985 31.823 0.325 0.000 0.999 7 V HN 0.975 nan 8.190 nan 0.000 0.439 8 E N 5.227 125.487 120.200 0.099 0.000 2.204 8 E HA 0.650 5.001 4.350 0.000 0.000 0.276 8 E C -1.368 175.189 176.600 -0.071 0.000 0.974 8 E CA -0.977 55.445 56.400 0.037 0.000 0.815 8 E CB 1.933 31.666 29.700 0.055 0.000 1.119 8 E HN 0.344 nan 8.360 nan 0.000 0.393 9 L N 3.165 124.304 121.223 -0.139 0.000 2.297 9 L HA 0.269 4.609 4.340 0.000 0.000 0.277 9 L C -0.737 176.091 176.870 -0.070 0.000 1.040 9 L CA -0.271 54.371 54.840 -0.330 0.000 0.867 9 L CB 0.842 42.561 42.059 -0.567 0.000 1.244 9 L HN 0.614 nan 8.230 nan 0.000 0.433 10 D N 0.833 121.199 120.400 -0.057 0.000 2.274 10 D HA 0.238 4.878 4.640 0.000 0.000 0.239 10 D C 1.067 177.415 176.300 0.080 0.000 1.104 10 D CA 0.047 53.996 54.000 -0.085 0.000 0.840 10 D CB 1.638 42.158 40.800 -0.467 0.000 1.100 10 D HN 0.600 nan 8.370 nan 0.000 0.477 11 T N 0.765 115.410 114.554 0.152 0.000 3.037 11 T HA 0.074 4.425 4.350 0.000 0.000 0.251 11 T C 0.576 175.342 174.700 0.109 0.000 1.079 11 T CA 0.053 62.232 62.100 0.131 0.000 1.067 11 T CB -0.016 68.933 68.868 0.136 0.000 0.948 11 T HN 0.366 nan 8.240 nan 0.000 0.496 12 Y N 3.298 123.610 120.300 0.019 0.000 2.364 12 Y HA 0.495 5.046 4.550 0.000 0.000 0.340 12 Y C -2.785 173.143 175.900 0.046 0.000 0.975 12 Y CA -2.828 55.273 58.100 0.002 0.000 1.089 12 Y CB 2.282 40.749 38.460 0.012 0.000 1.192 12 Y HN -0.093 nan 8.280 nan 0.000 0.454 13 P HA 0.147 nan 4.420 nan 0.000 0.266 13 P C -1.451 175.860 177.300 0.018 0.000 1.586 13 P CA -0.146 62.880 63.100 -0.124 0.000 1.088 13 P CB -0.068 31.461 31.700 -0.284 0.000 1.584 14 N N 1.420 120.253 118.700 0.223 0.000 3.124 14 N HA 0.019 4.759 4.740 0.000 0.000 0.284 14 N C 1.552 177.106 175.510 0.073 0.000 1.209 14 N CA -0.085 53.092 53.050 0.212 0.000 1.149 14 N CB -0.093 38.512 38.487 0.196 0.000 1.434 14 N HN 0.333 nan 8.380 nan 0.000 0.529 15 T N -2.666 111.896 114.554 0.013 0.000 2.946 15 T HA -0.225 4.125 4.350 0.000 0.000 0.271 15 T C 1.199 175.889 174.700 -0.017 0.000 1.104 15 T CA 1.016 63.092 62.100 -0.039 0.000 1.114 15 T CB -0.144 68.683 68.868 -0.068 0.000 0.867 15 T HN 0.447 nan 8.240 nan 0.000 0.513 16 D N 2.066 122.475 120.400 0.015 0.000 2.371 16 D HA -0.052 4.588 4.640 0.000 0.000 0.221 16 D C 1.607 177.907 176.300 0.001 0.000 0.986 16 D CA 0.623 54.630 54.000 0.010 0.000 0.899 16 D CB -0.310 40.506 40.800 0.026 0.000 0.902 16 D HN 0.799 nan 8.370 nan 0.000 0.530 17 I N -5.981 114.589 120.570 -0.001 0.000 4.160 17 I HA 0.548 4.718 4.170 0.000 0.000 0.325 17 I C 1.062 177.160 176.117 -0.030 0.000 1.455 17 I CA -0.164 61.128 61.300 -0.013 0.000 1.142 17 I CB 1.258 39.256 38.000 -0.003 0.000 1.262 17 I HN 0.010 nan 8.210 nan 0.000 0.483 18 G N 0.660 109.435 108.800 -0.042 0.000 2.428 18 G HA2 -0.200 3.760 3.960 0.000 0.000 0.199 18 G HA3 -0.200 3.760 3.960 0.000 0.000 0.199 18 G C -0.278 174.555 174.900 -0.112 0.000 1.005 18 G CA -0.105 44.954 45.100 -0.068 0.000 0.671 18 G HN 0.383 nan 8.290 nan 0.000 0.485 19 D N 2.908 123.253 120.400 -0.091 0.000 2.472 19 D HA 0.408 5.049 4.640 0.000 0.000 0.237 19 D C -1.877 174.191 176.300 -0.387 0.000 1.141 19 D CA -0.308 53.571 54.000 -0.201 0.000 0.875 19 D CB 0.890 41.702 40.800 0.021 0.000 1.192 19 D HN 0.169 nan 8.370 nan 0.000 0.450 20 P HA 0.100 nan 4.420 nan 0.000 0.274 20 P C -0.089 176.710 177.300 -0.833 0.000 1.246 20 P CA -0.303 62.273 63.100 -0.874 0.000 0.795 20 P CB 0.555 31.422 31.700 -1.389 0.000 1.006 21 S N 0.928 116.225 115.700 -0.672 0.000 3.305 21 S HA 0.179 4.649 4.470 0.000 0.000 0.248 21 S C -0.567 173.927 174.600 -0.177 0.000 1.288 21 S CA 0.208 58.216 58.200 -0.319 0.000 1.249 21 S CB -1.679 61.465 63.200 -0.095 0.000 1.116 21 S HN 0.395 nan 8.310 nan 0.000 0.465 22 Y N -3.829 116.441 120.300 -0.049 0.000 2.810 22 Y HA 0.473 5.023 4.550 0.000 0.000 0.355 22 Y C -3.657 172.361 175.900 0.197 0.000 1.211 22 Y CA -2.865 55.237 58.100 0.003 0.000 1.112 22 Y CB -0.232 38.231 38.460 0.006 0.000 1.383 22 Y HN -0.173 nan 8.280 nan 0.000 0.458 23 P HA 0.228 nan 4.420 nan 0.000 0.269 23 P C -0.859 176.827 177.300 0.644 0.000 1.215 23 P CA 0.780 64.072 63.100 0.319 0.000 0.780 23 P CB 0.297 32.000 31.700 0.004 0.000 0.898 24 H N 0.378 119.748 119.070 0.500 0.000 2.967 24 H HA 0.537 5.093 4.556 0.000 0.000 0.318 24 H C -0.961 174.568 175.328 0.336 0.000 1.375 24 H CA -1.033 55.301 56.048 0.477 0.000 1.132 24 H CB 0.429 30.381 29.762 0.317 0.000 1.848 24 H HN 0.303 nan 8.280 nan 0.000 0.524 25 I N -0.861 119.852 120.570 0.238 0.000 2.530 25 I HA 0.901 5.072 4.170 0.000 0.000 0.297 25 I C -0.184 176.005 176.117 0.120 0.000 1.011 25 I CA -0.791 60.511 61.300 0.004 0.000 1.107 25 I CB 2.233 40.145 38.000 -0.146 0.000 1.285 25 I HN 0.816 nan 8.210 nan 0.000 0.436 26 G N 5.026 113.878 108.800 0.086 0.000 2.708 26 G HA2 0.695 4.656 3.960 0.000 0.000 0.289 26 G HA3 0.695 4.656 3.960 0.000 0.000 0.289 26 G C -1.496 173.452 174.900 0.081 0.000 1.416 26 G CA -0.849 44.315 45.100 0.106 0.000 0.829 26 G HN 0.628 nan 8.290 nan 0.000 0.480 27 I N 1.611 122.206 120.570 0.043 0.000 2.420 27 I HA 0.248 4.419 4.170 0.000 0.000 0.282 27 I C -1.161 174.949 176.117 -0.013 0.000 1.019 27 I CA -0.749 60.577 61.300 0.043 0.000 1.130 27 I CB 1.776 39.799 38.000 0.038 0.000 1.262 27 I HN 0.220 nan 8.210 nan 0.000 0.454 28 D N 7.575 128.018 120.400 0.072 0.000 2.249 28 D HA 0.395 5.035 4.640 0.000 0.000 0.246 28 D C -0.156 176.207 176.300 0.105 0.000 1.114 28 D CA -0.136 53.910 54.000 0.077 0.000 0.854 28 D CB 2.361 43.297 40.800 0.228 0.000 1.132 28 D HN 0.184 nan 8.370 nan 0.000 0.461 29 I N 2.345 122.939 120.570 0.039 0.000 2.502 29 I HA 0.104 4.274 4.170 0.000 0.000 0.276 29 I C 0.710 176.869 176.117 0.070 0.000 1.057 29 I CA -0.455 60.894 61.300 0.080 0.000 1.163 29 I CB 0.624 38.669 38.000 0.074 0.000 1.288 29 I HN 0.458 nan 8.210 nan 0.000 0.479 30 K N 1.563 122.061 120.400 0.162 0.000 3.130 30 K HA -0.203 4.117 4.320 0.000 0.000 0.282 30 K C 0.083 176.677 176.600 -0.010 0.000 1.145 30 K CA 1.062 57.458 56.287 0.181 0.000 0.831 30 K CB -0.631 31.933 32.500 0.106 0.000 1.226 30 K HN 0.603 nan 8.250 nan 0.000 0.478 31 S N -0.831 114.673 115.700 -0.326 0.000 2.563 31 S HA 0.246 4.716 4.470 0.000 0.000 0.279 31 S C 0.233 174.148 174.600 -1.142 0.000 1.155 31 S CA -0.376 57.348 58.200 -0.794 0.000 0.928 31 S CB 2.042 65.032 63.200 -0.351 0.000 1.107 31 S HN 0.099 nan 8.310 nan 0.000 0.462 32 V N 4.943 123.934 119.914 -1.539 0.000 3.026 32 V HA 0.107 4.227 4.120 0.000 0.000 0.265 32 V C 0.986 176.916 176.094 -0.274 0.000 1.121 32 V CA 1.468 63.335 62.300 -0.721 0.000 1.142 32 V CB -0.567 31.091 31.823 -0.276 0.000 0.730 32 V HN 0.711 nan 8.190 nan 0.000 0.503 33 R N 1.508 121.837 120.500 -0.285 0.000 2.608 33 R HA 0.270 4.611 4.340 0.000 0.000 0.277 33 R C 0.588 176.808 176.300 -0.134 0.000 1.341 33 R CA -0.085 55.923 56.100 -0.153 0.000 1.199 33 R CB 0.253 30.470 30.300 -0.139 0.000 1.156 33 R HN 0.390 nan 8.270 nan 0.000 0.558 34 S N 2.165 117.816 115.700 -0.082 0.000 2.574 34 S HA -0.105 4.365 4.470 0.000 0.000 0.302 34 S C 1.270 175.789 174.600 -0.136 0.000 1.270 34 S CA 0.134 58.288 58.200 -0.077 0.000 1.040 34 S CB 0.569 63.767 63.200 -0.003 0.000 0.767 34 S HN 0.462 nan 8.310 nan 0.000 0.494 35 K N 0.916 121.174 120.400 -0.237 0.000 2.166 35 K HA 0.176 4.497 4.320 0.000 0.000 0.201 35 K C 0.480 176.902 176.600 -0.296 0.000 1.052 35 K CA 0.917 56.978 56.287 -0.376 0.000 0.969 35 K CB -0.017 31.951 32.500 -0.887 0.000 0.761 35 K HN 0.472 nan 8.250 nan 0.000 0.459 36 K N 0.757 121.018 120.400 -0.232 0.000 2.513 36 K HA 0.209 4.529 4.320 0.000 0.000 0.251 36 K C -1.002 175.606 176.600 0.014 0.000 0.939 36 K CA -0.293 55.957 56.287 -0.063 0.000 0.793 36 K CB 1.648 34.152 32.500 0.006 0.000 1.241 36 K HN 0.064 nan 8.250 nan 0.000 0.431 37 T N -0.269 114.320 114.554 0.058 0.000 2.773 37 T HA 0.954 5.305 4.350 0.000 0.000 0.278 37 T C -0.904 173.889 174.700 0.155 0.000 1.011 37 T CA -0.869 61.305 62.100 0.123 0.000 1.014 37 T CB 1.724 70.654 68.868 0.103 0.000 1.293 37 T HN 0.693 nan 8.240 nan 0.000 0.554 38 A N 0.688 123.649 122.820 0.235 0.000 2.547 38 A HA 0.610 4.931 4.320 0.000 0.000 0.298 38 A C -0.571 177.220 177.584 0.344 0.000 1.062 38 A CA -0.969 51.207 52.037 0.232 0.000 0.748 38 A CB 1.029 20.128 19.000 0.165 0.000 1.288 38 A HN 1.077 nan 8.150 nan 0.000 0.396 39 K N 0.977 121.547 120.400 0.282 0.000 2.485 39 K HA 0.209 4.529 4.320 0.000 0.000 0.277 39 K C -0.791 176.003 176.600 0.323 0.000 0.990 39 K CA 0.497 56.907 56.287 0.206 0.000 0.994 39 K CB 0.391 32.713 32.500 -0.298 0.000 0.906 39 K HN 0.820 nan 8.250 nan 0.000 0.488 40 W N 5.661 127.049 121.300 0.148 0.000 2.802 40 W HA 0.318 4.978 4.660 0.000 0.000 0.331 40 W C -1.403 175.197 176.519 0.134 0.000 1.021 40 W CA -0.979 56.451 57.345 0.142 0.000 1.259 40 W CB 0.686 30.242 29.460 0.160 0.000 1.323 40 W HN 0.499 nan 8.180 nan 0.000 0.432 41 N N 7.254 125.955 118.700 0.002 0.000 2.819 41 N HA 0.014 4.755 4.740 0.000 0.000 0.284 41 N C 0.506 175.759 175.510 -0.428 0.000 1.196 41 N CA 0.016 52.952 53.050 -0.190 0.000 1.114 41 N CB 0.321 38.779 38.487 -0.048 0.000 1.437 41 N HN 0.525 nan 8.380 nan 0.000 0.518 42 M N 1.236 120.274 119.600 -0.938 0.000 2.250 42 M HA -0.061 4.419 4.480 0.000 0.000 0.337 42 M C -0.364 175.630 176.300 -0.511 0.000 1.161 42 M CA 0.800 55.513 55.300 -0.979 0.000 1.088 42 M CB 0.345 32.171 32.600 -1.291 0.000 1.639 42 M HN 0.313 nan 8.290 nan 0.000 0.447 43 Q N 3.850 123.332 119.800 -0.531 0.000 2.607 43 Q HA 0.200 4.540 4.340 0.000 0.000 0.247 43 Q C -0.753 175.116 176.000 -0.218 0.000 1.033 43 Q CA -0.596 54.909 55.803 -0.496 0.000 0.769 43 Q CB 0.429 28.658 28.738 -0.849 0.000 1.169 43 Q HN 0.648 nan 8.270 nan 0.000 0.508 44 N N 1.190 119.820 118.700 -0.117 0.000 2.223 44 N HA -0.093 4.648 4.740 0.000 0.000 0.271 44 N C 1.027 176.535 175.510 -0.004 0.000 1.315 44 N CA 2.285 55.324 53.050 -0.018 0.000 0.835 44 N CB 0.342 38.814 38.487 -0.024 0.000 1.066 44 N HN 0.799 nan 8.380 nan 0.000 0.486 45 G N 2.944 111.780 108.800 0.059 0.000 2.279 45 G HA2 -0.229 3.731 3.960 0.000 0.000 0.223 45 G HA3 -0.229 3.731 3.960 0.000 0.000 0.223 45 G C -0.230 174.716 174.900 0.078 0.000 1.015 45 G CA 0.193 45.328 45.100 0.058 0.000 0.621 45 G HN 0.667 nan 8.290 nan 0.000 0.506 46 K N 0.708 121.155 120.400 0.077 0.000 2.098 46 K HA 0.625 4.945 4.320 0.000 0.000 0.257 46 K C -0.097 176.661 176.600 0.263 0.000 0.999 46 K CA -0.593 55.770 56.287 0.125 0.000 0.924 46 K CB 2.467 34.987 32.500 0.034 0.000 1.028 46 K HN 0.098 nan 8.250 nan 0.000 0.466 47 V N 1.635 121.663 119.914 0.189 0.000 2.406 47 V HA 0.332 4.452 4.120 0.000 0.000 0.272 47 V C 0.595 176.666 176.094 -0.039 0.000 1.043 47 V CA -0.195 62.147 62.300 0.070 0.000 0.915 47 V CB 1.084 32.921 31.823 0.023 0.000 0.988 47 V HN 0.930 nan 8.190 nan 0.000 0.466 48 G N 3.345 111.847 108.800 -0.496 0.000 2.600 48 G HA2 0.697 4.657 3.960 0.000 0.000 0.303 48 G HA3 0.697 4.657 3.960 0.000 0.000 0.303 48 G C -0.701 173.509 174.900 -1.150 0.000 1.253 48 G CA -0.458 44.068 45.100 -0.957 0.000 0.974 48 G HN 0.554 nan 8.290 nan 0.000 0.483 49 T N -0.380 113.712 114.554 -0.769 0.000 2.912 49 T HA 0.736 5.086 4.350 0.000 0.000 0.288 49 T C -0.339 174.059 174.700 -0.503 0.000 1.030 49 T CA -0.126 61.608 62.100 -0.610 0.000 1.020 49 T CB 1.782 70.401 68.868 -0.415 0.000 1.056 49 T HN 1.059 nan 8.240 nan 0.000 0.480 50 A N 2.043 124.448 122.820 -0.692 0.000 2.422 50 A HA 0.701 5.021 4.320 0.000 0.000 0.302 50 A C -1.324 175.829 177.584 -0.718 0.000 1.041 50 A CA -0.739 50.904 52.037 -0.657 0.000 0.708 50 A CB 1.060 19.482 19.000 -0.964 0.000 1.257 50 A HN 0.899 nan 8.150 nan 0.000 0.414 51 H N 2.354 121.294 119.070 -0.216 0.000 2.906 51 H HA 0.415 4.972 4.556 0.000 0.000 0.324 51 H C -1.305 173.980 175.328 -0.071 0.000 0.973 51 H CA -0.308 55.665 56.048 -0.125 0.000 1.321 51 H CB 1.343 31.050 29.762 -0.092 0.000 1.535 51 H HN 0.492 nan 8.280 nan 0.000 0.518 52 I N 4.183 124.789 120.570 0.060 0.000 2.392 52 I HA 0.276 4.447 4.170 0.000 0.000 0.295 52 I C 0.317 176.485 176.117 0.085 0.000 0.985 52 I CA -0.098 61.268 61.300 0.110 0.000 1.221 52 I CB 1.296 39.401 38.000 0.175 0.000 1.366 52 I HN 0.395 nan 8.210 nan 0.000 0.467 53 I N 5.703 126.292 120.570 0.031 0.000 2.689 53 I HA 0.466 4.636 4.170 0.000 0.000 0.299 53 I C -1.522 174.494 176.117 -0.168 0.000 1.059 53 I CA -0.945 60.290 61.300 -0.108 0.000 1.055 53 I CB 2.340 40.292 38.000 -0.081 0.000 1.243 53 I HN 0.481 nan 8.210 nan 0.000 0.425 54 Y N 5.182 125.140 120.300 -0.570 0.000 2.565 54 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 54 Y C -1.671 173.991 175.900 -0.397 0.000 1.150 54 Y CA -1.020 56.759 58.100 -0.536 0.000 1.055 54 Y CB 1.711 39.670 38.460 -0.834 0.000 1.337 54 Y HN 0.705 nan 8.280 nan 0.000 0.457 55 N N 0.250 118.289 118.700 -1.102 0.000 2.446 55 N HA 0.296 5.037 4.740 0.000 0.000 0.272 55 N C -0.734 174.257 175.510 -0.864 0.000 1.127 55 N CA -0.190 52.443 53.050 -0.696 0.000 0.896 55 N CB 1.702 39.966 38.487 -0.370 0.000 1.658 55 N HN 0.442 nan 8.380 nan 0.000 0.483 56 S N 0.245 115.695 115.700 -0.417 0.000 2.561 56 S HA -0.027 4.444 4.470 0.000 0.000 0.225 56 S C 1.197 175.695 174.600 -0.170 0.000 0.977 56 S CA 0.580 58.650 58.200 -0.217 0.000 0.926 56 S CB -0.338 62.864 63.200 0.002 0.000 0.769 56 S HN 0.373 nan 8.310 nan 0.000 0.533 57 V N 2.483 122.284 119.914 -0.188 0.000 2.346 57 V HA -0.076 4.044 4.120 0.000 0.000 0.244 57 V C 2.099 178.109 176.094 -0.140 0.000 1.037 57 V CA 1.917 64.138 62.300 -0.133 0.000 1.029 57 V CB -0.467 31.286 31.823 -0.117 0.000 0.663 57 V HN 0.488 nan 8.190 nan 0.000 0.454 58 D N -0.563 119.724 120.400 -0.188 0.000 2.333 58 D HA 0.020 4.660 4.640 0.000 0.000 0.208 58 D C 0.844 177.045 176.300 -0.166 0.000 0.984 58 D CA 0.113 54.016 54.000 -0.160 0.000 0.873 58 D CB -0.057 40.648 40.800 -0.159 0.000 0.935 58 D HN 0.389 nan 8.370 nan 0.000 0.521 59 K N 0.650 120.903 120.400 -0.244 0.000 3.156 59 K HA -0.238 4.083 4.320 0.000 0.000 0.266 59 K C 0.216 176.797 176.600 -0.032 0.000 0.966 59 K CA 0.336 56.540 56.287 -0.138 0.000 0.719 59 K CB -1.179 31.305 32.500 -0.027 0.000 1.333 59 K HN 0.188 nan 8.250 nan 0.000 0.468 60 R N 1.253 121.684 120.500 -0.114 0.000 2.561 60 R HA 0.398 4.739 4.340 0.000 0.000 0.297 60 R C -1.400 174.984 176.300 0.140 0.000 0.969 60 R CA -0.897 55.210 56.100 0.011 0.000 0.879 60 R CB 0.994 31.265 30.300 -0.049 0.000 1.178 60 R HN 0.113 nan 8.270 nan 0.000 0.445 61 L N 3.343 124.727 121.223 0.269 0.000 2.280 61 L HA 0.465 4.806 4.340 0.000 0.000 0.287 61 L C -1.219 175.773 176.870 0.203 0.000 1.023 61 L CA 0.253 55.282 54.840 0.315 0.000 0.819 61 L CB 1.666 43.935 42.059 0.350 0.000 1.212 61 L HN 0.613 nan 8.230 nan 0.000 0.420 62 S N 3.155 118.936 115.700 0.134 0.000 2.648 62 S HA 0.996 5.466 4.470 0.000 0.000 0.305 62 S C -0.762 173.897 174.600 0.098 0.000 1.094 62 S CA -0.361 57.898 58.200 0.099 0.000 0.983 62 S CB 1.868 65.095 63.200 0.045 0.000 1.101 62 S HN 0.903 nan 8.310 nan 0.000 0.514 63 A N 0.873 123.740 122.820 0.079 0.000 2.549 63 A HA 0.794 5.114 4.320 0.000 0.000 0.297 63 A C -1.675 175.928 177.584 0.033 0.000 1.061 63 A CA -0.634 51.440 52.037 0.062 0.000 0.690 63 A CB 1.293 20.334 19.000 0.068 0.000 1.287 63 A HN 0.632 nan 8.150 nan 0.000 0.402 64 V N 1.123 121.052 119.914 0.024 0.000 2.686 64 V HA 0.638 4.758 4.120 0.000 0.000 0.306 64 V C -0.707 175.367 176.094 -0.034 0.000 1.065 64 V CA -0.596 61.718 62.300 0.022 0.000 0.894 64 V CB 1.625 33.489 31.823 0.068 0.000 1.004 64 V HN 0.825 nan 8.190 nan 0.000 0.424 65 V N 3.234 123.102 119.914 -0.077 0.000 2.656 65 V HA 0.946 5.066 4.120 0.000 0.000 0.307 65 V C -0.094 175.982 176.094 -0.030 0.000 1.051 65 V CA -0.269 61.942 62.300 -0.149 0.000 0.893 65 V CB 1.977 33.550 31.823 -0.416 0.000 0.999 65 V HN 1.123 nan 8.190 nan 0.000 0.426 66 S N 3.069 118.715 115.700 -0.090 0.000 2.615 66 S HA 0.817 5.287 4.470 0.000 0.000 0.269 66 S C -1.815 172.649 174.600 -0.225 0.000 1.161 66 S CA -0.822 57.372 58.200 -0.010 0.000 0.817 66 S CB 1.687 64.918 63.200 0.052 0.000 1.131 66 S HN 0.454 nan 8.310 nan 0.000 0.467 67 Y N -0.043 120.326 120.300 0.114 0.000 2.512 67 Y HA 0.610 5.161 4.550 0.000 0.000 0.348 67 Y C -2.627 173.300 175.900 0.045 0.000 0.990 67 Y CA -2.135 56.006 58.100 0.069 0.000 1.033 67 Y CB 1.624 40.142 38.460 0.097 0.000 1.259 67 Y HN 0.482 nan 8.280 nan 0.000 0.461 68 P HA -0.054 nan 4.420 nan 0.000 0.263 68 P C -0.844 176.518 177.300 0.104 0.000 1.175 68 P CA 0.637 63.800 63.100 0.106 0.000 0.761 68 P CB 0.131 31.879 31.700 0.081 0.000 0.794 69 N N 0.382 119.128 118.700 0.076 0.000 2.650 69 N HA -0.039 4.701 4.740 0.000 0.000 0.272 69 N C -0.399 175.156 175.510 0.075 0.000 1.058 69 N CA 0.787 53.874 53.050 0.063 0.000 0.765 69 N CB -1.027 37.488 38.487 0.045 0.000 0.902 69 N HN 0.587 nan 8.380 nan 0.000 0.551 70 A N -0.166 122.713 122.820 0.098 0.000 2.540 70 A HA 0.551 4.871 4.320 0.000 0.000 0.291 70 A C -1.380 176.280 177.584 0.128 0.000 1.083 70 A CA -0.843 51.260 52.037 0.111 0.000 0.650 70 A CB 0.882 19.972 19.000 0.149 0.000 1.292 70 A HN 0.214 nan 8.150 nan 0.000 0.435 71 D N 0.719 121.196 120.400 0.129 0.000 2.423 71 D HA 0.437 5.077 4.640 0.000 0.000 0.238 71 D C 0.519 176.931 176.300 0.187 0.000 1.142 71 D CA 1.430 55.509 54.000 0.131 0.000 0.884 71 D CB 0.610 41.477 40.800 0.112 0.000 1.199 71 D HN 0.790 nan 8.370 nan 0.000 0.438 72 S N 1.354 117.143 115.700 0.147 0.000 2.501 72 S HA 0.796 5.267 4.470 0.000 0.000 0.301 72 S C -0.573 174.114 174.600 0.146 0.000 1.096 72 S CA -0.986 57.304 58.200 0.150 0.000 1.063 72 S CB 1.815 65.073 63.200 0.095 0.000 1.042 72 S HN 0.561 nan 8.310 nan 0.000 0.494 73 A N 1.982 124.892 122.820 0.151 0.000 2.312 73 A HA 0.780 5.100 4.320 0.000 0.000 0.326 73 A C -0.014 177.608 177.584 0.064 0.000 1.172 73 A CA -0.639 51.476 52.037 0.129 0.000 0.821 73 A CB 0.928 20.028 19.000 0.167 0.000 1.166 73 A HN 0.820 nan 8.150 nan 0.000 0.493 74 T N 1.027 115.622 114.554 0.069 0.000 2.916 74 T HA 0.576 4.927 4.350 0.000 0.000 0.298 74 T C -1.425 173.315 174.700 0.068 0.000 1.031 74 T CA -0.333 61.800 62.100 0.055 0.000 0.993 74 T CB 1.447 70.344 68.868 0.048 0.000 1.045 74 T HN 1.111 nan 8.240 nan 0.000 0.454 75 V N 2.705 122.661 119.914 0.070 0.000 2.851 75 V HA 0.821 4.941 4.120 0.000 0.000 0.307 75 V C -1.197 174.961 176.094 0.106 0.000 1.129 75 V CA -0.228 62.126 62.300 0.091 0.000 0.932 75 V CB 2.396 34.277 31.823 0.095 0.000 1.024 75 V HN 0.947 nan 8.190 nan 0.000 0.426 76 S N 4.737 120.514 115.700 0.128 0.000 2.632 76 S HA 0.871 5.341 4.470 0.000 0.000 0.289 76 S C -1.883 172.867 174.600 0.250 0.000 1.115 76 S CA -0.522 57.769 58.200 0.152 0.000 0.889 76 S CB 2.033 65.290 63.200 0.095 0.000 1.116 76 S HN 0.932 nan 8.310 nan 0.000 0.486 77 Y N 0.998 121.344 120.300 0.076 0.000 2.333 77 Y HA 0.285 4.835 4.550 0.000 0.000 0.319 77 Y C -1.870 174.082 175.900 0.087 0.000 1.200 77 Y CA -0.956 57.189 58.100 0.076 0.000 1.084 77 Y CB 0.862 39.373 38.460 0.084 0.000 1.268 77 Y HN 0.661 nan 8.280 nan 0.000 0.422 78 D N 4.454 124.565 120.400 -0.482 0.000 2.371 78 D HA 0.456 5.097 4.640 0.000 0.000 0.256 78 D C -1.071 174.946 176.300 -0.472 0.000 1.193 78 D CA 0.750 54.536 54.000 -0.357 0.000 0.881 78 D CB 1.365 41.994 40.800 -0.285 0.000 1.143 78 D HN 0.360 nan 8.370 nan 0.000 0.473 79 V N 2.682 122.532 119.914 -0.106 0.000 2.882 79 V HA 0.184 4.305 4.120 0.000 0.000 0.295 79 V C -1.832 174.335 176.094 0.122 0.000 1.273 79 V CA -0.874 61.429 62.300 0.005 0.000 0.949 79 V CB 2.315 34.228 31.823 0.150 0.000 1.071 79 V HN 0.444 nan 8.190 nan 0.000 0.432 80 D N 5.632 126.065 120.400 0.055 0.000 2.468 80 D HA 0.312 4.952 4.640 0.000 0.000 0.218 80 D C 1.305 177.597 176.300 -0.013 0.000 1.155 80 D CA -0.129 53.900 54.000 0.048 0.000 0.924 80 D CB 1.181 41.965 40.800 -0.026 0.000 1.029 80 D HN 0.647 nan 8.370 nan 0.000 0.515 81 L N 2.354 123.574 121.223 -0.005 0.000 2.261 81 L HA -0.202 4.138 4.340 0.000 0.000 0.216 81 L C 1.399 178.126 176.870 -0.239 0.000 1.114 81 L CA 0.909 55.692 54.840 -0.095 0.000 0.777 81 L CB -0.178 41.789 42.059 -0.155 0.000 0.910 81 L HN 0.271 nan 8.230 nan 0.000 0.440 82 D N 0.154 120.295 120.400 -0.431 0.000 2.123 82 D HA -0.178 4.462 4.640 0.000 0.000 0.196 82 D C 1.652 177.556 176.300 -0.660 0.000 0.992 82 D CA 1.119 54.505 54.000 -1.023 0.000 0.833 82 D CB -0.154 40.145 40.800 -0.835 0.000 0.954 82 D HN 0.289 nan 8.370 nan 0.000 0.455 83 N N -0.207 118.304 118.700 -0.314 0.000 2.398 83 N HA 0.013 4.754 4.740 0.000 0.000 0.188 83 N C 0.780 176.253 175.510 -0.062 0.000 1.122 83 N CA 0.188 53.144 53.050 -0.158 0.000 0.866 83 N CB 1.219 39.648 38.487 -0.096 0.000 0.970 83 N HN 0.159 nan 8.380 nan 0.000 0.462 84 V N -0.376 119.508 119.914 -0.050 0.000 3.371 84 V HA 0.261 4.381 4.120 0.000 0.000 0.246 84 V C 0.686 176.829 176.094 0.081 0.000 1.303 84 V CA 0.440 62.757 62.300 0.028 0.000 1.156 84 V CB 0.653 32.501 31.823 0.041 0.000 0.929 84 V HN -0.005 nan 8.190 nan 0.000 0.459 85 L N 1.408 122.700 121.223 0.116 0.000 2.303 85 L HA 0.560 4.900 4.340 0.000 0.000 0.266 85 L C -2.526 174.602 176.870 0.430 0.000 1.011 85 L CA -1.945 53.028 54.840 0.222 0.000 0.818 85 L CB 2.058 44.245 42.059 0.214 0.000 1.326 85 L HN -0.007 nan 8.230 nan 0.000 0.435 86 P HA 0.084 nan 4.420 nan 0.000 0.276 86 P C -0.400 177.081 177.300 0.302 0.000 1.252 86 P CA -0.432 62.889 63.100 0.369 0.000 0.802 86 P CB 0.646 32.474 31.700 0.213 0.000 1.035 87 E N -0.231 119.864 120.200 -0.176 0.000 2.347 87 E HA -0.079 4.272 4.350 0.000 0.000 0.196 87 E C -0.481 175.808 176.600 -0.519 0.000 1.008 87 E CA 0.465 56.285 56.400 -0.967 0.000 0.852 87 E CB -0.180 28.568 29.700 -1.587 0.000 0.783 87 E HN 0.377 nan 8.360 nan 0.000 0.505 88 W N 1.346 122.564 121.300 -0.136 0.000 2.532 88 W HA 0.434 5.095 4.660 0.000 0.000 0.321 88 W C -0.449 176.055 176.519 -0.025 0.000 1.037 88 W CA -0.741 56.550 57.345 -0.089 0.000 1.220 88 W CB 1.839 31.208 29.460 -0.152 0.000 1.361 88 W HN -0.099 nan 8.180 nan 0.000 0.468 89 V N 0.646 120.666 119.914 0.176 0.000 3.165 89 V HA 0.707 4.827 4.120 0.000 0.000 0.309 89 V C -1.083 175.056 176.094 0.074 0.000 1.267 89 V CA -1.821 60.540 62.300 0.102 0.000 1.067 89 V CB 2.130 33.981 31.823 0.046 0.000 1.082 89 V HN 0.497 nan 8.190 nan 0.000 0.451 90 R N -0.071 120.429 120.500 0.000 0.000 2.670 90 R HA 0.845 5.186 4.340 0.000 0.000 0.289 90 R C -0.920 175.265 176.300 -0.193 0.000 0.965 90 R CA -0.429 55.650 56.100 -0.035 0.000 0.899 90 R CB 2.194 32.479 30.300 -0.025 0.000 1.173 90 R HN 1.094 nan 8.270 nan 0.000 0.456 91 V N -0.154 119.627 119.914 -0.221 0.000 2.850 91 V HA 1.047 5.167 4.120 0.000 0.000 0.315 91 V C 0.040 175.921 176.094 -0.355 0.000 1.064 91 V CA -0.226 61.807 62.300 -0.445 0.000 0.979 91 V CB 1.566 33.081 31.823 -0.514 0.000 1.039 91 V HN 0.901 nan 8.190 nan 0.000 0.452 92 G N 1.354 109.707 108.800 -0.744 0.000 2.349 92 G HA2 0.522 4.483 3.960 0.000 0.000 0.294 92 G HA3 0.522 4.483 3.960 0.000 0.000 0.294 92 G C -1.989 172.425 174.900 -0.810 0.000 1.380 92 G CA -1.007 43.739 45.100 -0.590 0.000 0.811 92 G HN 0.893 nan 8.290 nan 0.000 0.519 93 L N 0.615 121.565 121.223 -0.455 0.000 2.346 93 L HA 0.780 5.120 4.340 0.000 0.000 0.276 93 L C 0.203 177.109 176.870 0.060 0.000 1.006 93 L CA -0.862 53.791 54.840 -0.312 0.000 0.817 93 L CB 2.030 43.670 42.059 -0.699 0.000 1.272 93 L HN 0.576 nan 8.230 nan 0.000 0.421 94 S N 1.405 117.128 115.700 0.038 0.000 2.634 94 S HA 0.976 5.446 4.470 0.000 0.000 0.296 94 S C -1.084 173.441 174.600 -0.126 0.000 1.104 94 S CA -0.151 57.987 58.200 -0.103 0.000 0.920 94 S CB 2.063 65.056 63.200 -0.345 0.000 1.111 94 S HN 0.815 nan 8.310 nan 0.000 0.493 95 A N 1.305 124.050 122.820 -0.125 0.000 2.597 95 A HA 0.806 5.126 4.320 0.000 0.000 0.292 95 A C -0.896 176.644 177.584 -0.074 0.000 1.057 95 A CA -0.226 51.760 52.037 -0.085 0.000 0.674 95 A CB 0.849 19.809 19.000 -0.067 0.000 1.278 95 A HN 1.806 nan 8.150 nan 0.000 0.416 96 S N -0.773 114.902 115.700 -0.043 0.000 2.595 96 S HA 0.898 5.368 4.470 0.000 0.000 0.270 96 S C -0.543 174.051 174.600 -0.009 0.000 1.145 96 S CA 0.104 58.283 58.200 -0.036 0.000 0.825 96 S CB 1.238 64.408 63.200 -0.051 0.000 1.107 96 S HN 2.383 nan 8.310 nan 0.000 0.461 97 T N -1.900 112.646 114.554 -0.013 0.000 2.901 97 T HA 0.926 5.277 4.350 0.000 0.000 0.293 97 T C 0.393 175.078 174.700 -0.024 0.000 1.084 97 T CA -0.180 61.921 62.100 0.001 0.000 1.008 97 T CB 1.292 70.166 68.868 0.010 0.000 1.170 97 T HN 1.440 nan 8.240 nan 0.000 0.509 98 G N -0.073 108.708 108.800 -0.033 0.000 3.382 98 G HA2 0.425 4.385 3.960 0.000 0.000 0.183 98 G HA3 0.425 4.385 3.960 0.000 0.000 0.183 98 G C 0.658 175.488 174.900 -0.116 0.000 1.246 98 G CA -0.621 44.434 45.100 -0.074 0.000 0.828 98 G HN 0.689 nan 8.290 nan 0.000 0.728 99 L N -0.271 120.831 121.223 -0.202 0.000 2.093 99 L HA 0.150 4.490 4.340 0.000 0.000 0.208 99 L C 0.674 177.288 176.870 -0.427 0.000 1.085 99 L CA 0.773 55.401 54.840 -0.353 0.000 0.755 99 L CB -0.358 41.385 42.059 -0.526 0.000 0.904 99 L HN 0.199 nan 8.230 nan 0.000 0.435 100 Y N 0.408 120.662 120.300 -0.076 0.000 2.376 100 Y HA 0.373 4.923 4.550 0.000 0.000 0.325 100 Y C 0.346 176.240 175.900 -0.010 0.000 1.199 100 Y CA -0.941 57.147 58.100 -0.019 0.000 1.206 100 Y CB 0.939 39.408 38.460 0.014 0.000 1.229 100 Y HN -0.024 nan 8.280 nan 0.000 0.480 101 K N 0.415 120.925 120.400 0.184 0.000 2.433 101 K HA 0.823 5.143 4.320 0.000 0.000 0.252 101 K C -1.498 175.169 176.600 0.113 0.000 1.015 101 K CA -1.022 55.329 56.287 0.107 0.000 0.860 101 K CB 3.023 35.560 32.500 0.061 0.000 1.359 101 K HN 0.748 nan 8.250 nan 0.000 0.452 102 E N -0.432 119.821 120.200 0.088 0.000 2.447 102 E HA 0.247 4.597 4.350 0.000 0.000 0.279 102 E C -1.351 175.295 176.600 0.077 0.000 1.053 102 E CA -1.161 55.293 56.400 0.091 0.000 0.840 102 E CB 1.386 31.151 29.700 0.108 0.000 1.409 102 E HN 0.713 nan 8.360 nan 0.000 0.461 103 T N -1.183 113.424 114.554 0.089 0.000 2.909 103 T HA 0.465 4.815 4.350 0.000 0.000 0.286 103 T C -0.260 174.500 174.700 0.100 0.000 1.002 103 T CA -0.790 61.359 62.100 0.082 0.000 1.074 103 T CB 0.389 69.310 68.868 0.089 0.000 0.984 103 T HN 0.527 nan 8.240 nan 0.000 0.495 104 N N 1.125 119.870 118.700 0.076 0.000 2.696 104 N HA 0.242 4.982 4.740 0.000 0.000 0.308 104 N C -0.971 174.582 175.510 0.072 0.000 1.915 104 N CA -0.542 52.555 53.050 0.078 0.000 0.906 104 N CB 0.905 39.409 38.487 0.028 0.000 1.284 104 N HN 0.581 nan 8.380 nan 0.000 0.488 105 T N 1.221 115.846 114.554 0.118 0.000 2.832 105 T HA 0.283 4.633 4.350 0.000 0.000 0.296 105 T C 0.170 174.969 174.700 0.165 0.000 0.968 105 T CA -0.075 62.090 62.100 0.108 0.000 1.107 105 T CB 1.076 70.014 68.868 0.116 0.000 0.916 105 T HN 0.084 nan 8.240 nan 0.000 0.517 106 I N 4.517 125.153 120.570 0.109 0.000 2.355 106 I HA 0.241 4.411 4.170 0.000 0.000 0.288 106 I C 0.527 176.818 176.117 0.291 0.000 0.999 106 I CA -0.713 60.706 61.300 0.198 0.000 1.163 106 I CB 1.272 39.313 38.000 0.069 0.000 1.316 106 I HN 0.572 nan 8.210 nan 0.000 0.454 107 L N 4.562 125.982 121.223 0.328 0.000 2.477 107 L HA 0.124 4.464 4.340 0.000 0.000 0.220 107 L C 0.742 177.854 176.870 0.404 0.000 1.106 107 L CA 0.547 55.583 54.840 0.327 0.000 0.851 107 L CB -0.182 41.996 42.059 0.199 0.000 0.994 107 L HN 0.792 nan 8.230 nan 0.000 0.462 108 S N -2.591 113.395 115.700 0.477 0.000 2.578 108 S HA 0.520 4.990 4.470 0.000 0.000 0.272 108 S C -2.159 172.835 174.600 0.657 0.000 1.145 108 S CA -0.837 57.638 58.200 0.458 0.000 0.835 108 S CB 1.363 64.721 63.200 0.263 0.000 1.104 108 S HN 0.112 nan 8.310 nan 0.000 0.458 109 W N 2.339 123.900 121.300 0.435 0.000 3.573 109 W HA 0.703 5.363 4.660 0.000 0.000 0.306 109 W C -1.616 175.160 176.519 0.428 0.000 1.227 109 W CA 0.044 57.690 57.345 0.502 0.000 1.212 109 W CB 1.366 31.204 29.460 0.631 0.000 1.331 109 W HN 1.477 nan 8.180 nan 0.000 0.524 110 S N 5.005 120.894 115.700 0.315 0.000 2.546 110 S HA 0.870 5.341 4.470 0.000 0.000 0.274 110 S C -1.874 172.552 174.600 -0.290 0.000 1.121 110 S CA -0.580 57.516 58.200 -0.173 0.000 0.887 110 S CB 2.429 65.611 63.200 -0.031 0.000 1.094 110 S HN 0.701 nan 8.310 nan 0.000 0.474 111 F N 0.875 120.150 119.950 -1.124 0.000 2.601 111 F HA 0.752 5.280 4.527 0.000 0.000 0.309 111 F C -1.144 174.321 175.800 -0.558 0.000 1.089 111 F CA -0.055 57.438 58.000 -0.845 0.000 0.940 111 F CB 2.421 40.635 39.000 -1.311 0.000 1.273 111 F HN 0.780 nan 8.300 nan 0.000 0.450 112 T N 2.861 116.901 114.554 -0.857 0.000 3.109 112 T HA 0.441 4.791 4.350 0.000 0.000 0.311 112 T C -1.365 172.992 174.700 -0.571 0.000 1.011 112 T CA -0.723 61.104 62.100 -0.455 0.000 1.026 112 T CB 1.400 70.154 68.868 -0.191 0.000 1.047 112 T HN 0.587 nan 8.240 nan 0.000 0.448 113 S N 2.784 118.307 115.700 -0.295 0.000 2.503 113 S HA 0.768 5.238 4.470 0.000 0.000 0.301 113 S C -1.202 173.387 174.600 -0.019 0.000 1.087 113 S CA -0.758 57.383 58.200 -0.099 0.000 1.042 113 S CB 0.686 63.934 63.200 0.080 0.000 1.043 113 S HN 0.596 nan 8.310 nan 0.000 0.489 114 K N 3.042 123.448 120.400 0.010 0.000 2.464 114 K HA 0.549 4.869 4.320 0.000 0.000 0.253 114 K C -1.609 174.995 176.600 0.006 0.000 0.933 114 K CA -0.604 55.683 56.287 -0.001 0.000 0.801 114 K CB 2.035 34.520 32.500 -0.024 0.000 1.271 114 K HN 0.520 nan 8.250 nan 0.000 0.430 115 L N 2.955 124.172 121.223 -0.011 0.000 2.415 115 L HA 0.326 4.667 4.340 0.000 0.000 0.268 115 L C -0.894 175.965 176.870 -0.019 0.000 0.984 115 L CA -0.853 53.969 54.840 -0.031 0.000 0.853 115 L CB 1.570 43.574 42.059 -0.091 0.000 1.215 115 L HN 0.389 nan 8.230 nan 0.000 0.419 116 K N 2.682 123.073 120.400 -0.016 0.000 2.231 116 K HA 0.311 4.631 4.320 0.000 0.000 0.255 116 K C -0.352 176.242 176.600 -0.010 0.000 1.108 116 K CA -0.098 56.182 56.287 -0.012 0.000 0.997 116 K CB 0.603 33.092 32.500 -0.018 0.000 1.549 116 K HN 0.361 nan 8.250 nan 0.000 0.419 117 S N 2.843 118.540 115.700 -0.005 0.000 2.572 117 S HA 0.047 4.517 4.470 0.000 0.000 0.279 117 S C 0.115 174.717 174.600 0.004 0.000 1.341 117 S CA -0.547 57.654 58.200 0.001 0.000 1.043 117 S CB 0.299 63.505 63.200 0.010 0.000 0.887 117 S HN 0.621 nan 8.310 nan 0.000 0.516 118 N N 2.768 121.472 118.700 0.007 0.000 2.349 118 N HA -0.023 4.717 4.740 0.000 0.000 0.296 118 N C -1.052 174.460 175.510 0.003 0.000 1.304 118 N CA 0.565 53.617 53.050 0.002 0.000 1.051 118 N CB -0.594 37.898 38.487 0.009 0.000 1.466 118 N HN 0.420 nan 8.380 nan 0.000 0.487 119 S N 0.282 115.978 115.700 -0.006 0.000 2.580 119 S HA 0.148 4.618 4.470 0.000 0.000 0.281 119 S C -0.864 173.719 174.600 -0.029 0.000 1.129 119 S CA -0.778 57.419 58.200 -0.005 0.000 0.862 119 S CB 1.284 64.493 63.200 0.016 0.000 1.090 119 S HN 0.276 nan 8.310 nan 0.000 0.451 120 T N 3.453 117.978 114.554 -0.048 0.000 2.737 120 T HA 0.343 4.693 4.350 0.000 0.000 0.296 120 T C 0.109 174.759 174.700 -0.084 0.000 0.922 120 T CA 0.235 62.245 62.100 -0.149 0.000 1.079 120 T CB -0.114 68.649 68.868 -0.175 0.000 0.892 120 T HN 0.752 nan 8.240 nan 0.000 0.514 121 H N 0.440 119.510 119.070 -0.001 0.000 3.049 121 H HA -0.102 4.454 4.556 0.000 0.000 0.250 121 H C -0.298 175.032 175.328 0.003 0.000 1.219 121 H CA 0.587 56.634 56.048 -0.000 0.000 1.117 121 H CB -1.079 28.683 29.762 0.001 0.000 1.251 121 H HN 0.596 nan 8.280 nan 0.000 0.338 122 E N 1.310 121.560 120.200 0.083 0.000 2.141 122 E HA 0.533 4.884 4.350 0.000 0.000 0.259 122 E C -0.039 176.584 176.600 0.038 0.000 0.883 122 E CA -0.240 56.196 56.400 0.060 0.000 0.744 122 E CB 1.868 31.597 29.700 0.048 0.000 1.150 122 E HN 0.190 nan 8.360 nan 0.000 0.420 123 T N 2.307 116.885 114.554 0.040 0.000 3.032 123 T HA 0.389 4.739 4.350 0.000 0.000 0.312 123 T C -0.392 174.327 174.700 0.032 0.000 1.078 123 T CA -0.941 61.174 62.100 0.025 0.000 1.028 123 T CB 1.259 70.138 68.868 0.017 0.000 1.091 123 T HN 0.098 nan 8.240 nan 0.000 0.457 124 N N 1.473 120.191 118.700 0.030 0.000 2.443 124 N HA 0.823 5.564 4.740 0.000 0.000 0.295 124 N C -0.843 174.689 175.510 0.038 0.000 1.076 124 N CA -0.489 52.590 53.050 0.047 0.000 0.919 124 N CB 1.836 40.363 38.487 0.067 0.000 1.176 124 N HN 0.920 nan 8.380 nan 0.000 0.487 125 A N 1.045 123.896 122.820 0.051 0.000 2.539 125 A HA 0.723 5.043 4.320 0.000 0.000 0.296 125 A C -1.736 175.893 177.584 0.075 0.000 1.073 125 A CA -0.532 51.531 52.037 0.043 0.000 0.700 125 A CB 1.273 20.282 19.000 0.014 0.000 1.296 125 A HN 0.514 nan 8.150 nan 0.000 0.405 126 L N 1.255 122.525 121.223 0.079 0.000 2.410 126 L HA 0.848 5.188 4.340 0.000 0.000 0.270 126 L C -1.136 175.784 176.870 0.083 0.000 0.983 126 L CA -0.117 54.792 54.840 0.115 0.000 0.822 126 L CB 1.967 44.132 42.059 0.177 0.000 1.285 126 L HN 0.926 nan 8.230 nan 0.000 0.409 127 H N 4.286 123.324 119.070 -0.052 0.000 2.856 127 H HA 0.686 5.242 4.556 0.000 0.000 0.355 127 H C -1.823 173.407 175.328 -0.162 0.000 1.079 127 H CA -0.654 55.293 56.048 -0.169 0.000 1.240 127 H CB 1.307 30.981 29.762 -0.147 0.000 1.701 127 H HN 0.519 nan 8.280 nan 0.000 0.527 128 F N 3.421 122.753 119.950 -1.030 0.000 2.588 128 F HA 0.647 5.174 4.527 0.000 0.000 0.310 128 F C -1.748 173.378 175.800 -1.124 0.000 1.082 128 F CA -1.399 55.960 58.000 -1.068 0.000 0.929 128 F CB 1.684 39.972 39.000 -1.187 0.000 1.254 128 F HN 0.574 nan 8.300 nan 0.000 0.455 129 M N 4.314 123.513 119.600 -0.669 0.000 2.224 129 M HA 0.604 5.084 4.480 0.000 0.000 0.281 129 M C -2.533 173.497 176.300 -0.449 0.000 1.025 129 M CA -0.310 54.728 55.300 -0.437 0.000 0.954 129 M CB 1.582 34.046 32.600 -0.227 0.000 1.639 129 M HN 0.667 nan 8.290 nan 0.000 0.461 130 F N 3.909 123.820 119.950 -0.064 0.000 2.427 130 F HA 0.469 4.996 4.527 0.000 0.000 0.348 130 F C 0.665 176.323 175.800 -0.237 0.000 1.125 130 F CA -0.570 57.279 58.000 -0.252 0.000 0.989 130 F CB 1.275 39.987 39.000 -0.480 0.000 1.165 130 F HN 0.609 nan 8.300 nan 0.000 0.442 131 N N 0.884 119.560 118.700 -0.039 0.000 2.210 131 N HA 0.025 4.765 4.740 0.000 0.000 0.203 131 N C -0.360 175.125 175.510 -0.041 0.000 1.175 131 N CA 0.356 53.402 53.050 -0.006 0.000 0.894 131 N CB 0.773 39.274 38.487 0.022 0.000 1.041 131 N HN 0.478 nan 8.380 nan 0.000 0.506 132 Q N 0.152 119.869 119.800 -0.138 0.000 2.284 132 Q HA 0.291 4.631 4.340 0.000 0.000 0.269 132 Q C -1.800 174.091 176.000 -0.182 0.000 1.026 132 Q CA -0.385 55.379 55.803 -0.065 0.000 0.831 132 Q CB 1.362 30.106 28.738 0.011 0.000 1.322 132 Q HN -0.092 nan 8.270 nan 0.000 0.419 133 F N 0.933 120.931 119.950 0.079 0.000 2.420 133 F HA 0.432 4.959 4.527 0.000 0.000 0.342 133 F C 0.851 176.660 175.800 0.015 0.000 1.113 133 F CA -0.158 57.851 58.000 0.016 0.000 1.059 133 F CB 1.809 40.797 39.000 -0.021 0.000 1.128 133 F HN 0.274 nan 8.300 nan 0.000 0.475 134 S N 2.349 118.150 115.700 0.169 0.000 2.645 134 S HA 0.207 4.678 4.470 0.000 0.000 0.266 134 S C 1.241 175.892 174.600 0.084 0.000 1.258 134 S CA -0.867 57.394 58.200 0.101 0.000 0.990 134 S CB 1.523 64.763 63.200 0.067 0.000 0.967 134 S HN 0.710 nan 8.310 nan 0.000 0.556 135 K N 0.523 120.954 120.400 0.052 0.000 2.044 135 K HA -0.039 4.281 4.320 0.000 0.000 0.204 135 K C 0.196 176.806 176.600 0.016 0.000 1.049 135 K CA 1.166 57.471 56.287 0.031 0.000 0.945 135 K CB -0.008 32.505 32.500 0.023 0.000 0.724 135 K HN 0.557 nan 8.250 nan 0.000 0.440 136 D N 1.050 121.457 120.400 0.012 0.000 2.564 136 D HA 0.023 4.663 4.640 0.000 0.000 0.226 136 D C -1.200 175.097 176.300 -0.005 0.000 1.149 136 D CA -0.232 53.766 54.000 -0.004 0.000 0.994 136 D CB 0.613 41.408 40.800 -0.009 0.000 1.029 136 D HN -0.034 nan 8.370 nan 0.000 0.517 137 Q N 2.471 122.269 119.800 -0.003 0.000 2.553 137 Q HA 0.150 4.490 4.340 0.000 0.000 0.221 137 Q C 0.661 176.633 176.000 -0.047 0.000 1.219 137 Q CA -0.000 55.800 55.803 -0.004 0.000 0.955 137 Q CB 0.462 29.207 28.738 0.012 0.000 1.399 137 Q HN 0.269 nan 8.270 nan 0.000 0.551 138 K N 1.328 121.683 120.400 -0.074 0.000 2.442 138 K HA -0.107 4.213 4.320 0.000 0.000 0.198 138 K C 0.066 176.499 176.600 -0.278 0.000 1.042 138 K CA 1.189 57.377 56.287 -0.164 0.000 0.958 138 K CB 0.384 32.779 32.500 -0.174 0.000 0.766 138 K HN 0.601 nan 8.250 nan 0.000 0.474 139 D N -0.259 120.036 120.400 -0.175 0.000 2.340 139 D HA 0.038 4.678 4.640 0.000 0.000 0.217 139 D C 0.238 176.429 176.300 -0.182 0.000 1.081 139 D CA 0.072 53.927 54.000 -0.241 0.000 0.842 139 D CB 0.130 40.889 40.800 -0.068 0.000 0.934 139 D HN 0.012 nan 8.370 nan 0.000 0.511 140 L N 0.364 121.540 121.223 -0.078 0.000 2.342 140 L HA 0.498 4.838 4.340 0.000 0.000 0.271 140 L C -0.455 176.437 176.870 0.036 0.000 1.008 140 L CA -1.125 53.708 54.840 -0.011 0.000 0.818 140 L CB 2.564 44.605 42.059 -0.031 0.000 1.296 140 L HN -0.165 nan 8.230 nan 0.000 0.427 141 I N 3.768 124.375 120.570 0.063 0.000 2.328 141 I HA 0.313 4.483 4.170 0.000 0.000 0.287 141 I C -0.596 175.539 176.117 0.030 0.000 1.012 141 I CA -0.331 61.003 61.300 0.058 0.000 1.195 141 I CB 1.279 39.304 38.000 0.042 0.000 1.350 141 I HN 0.306 nan 8.210 nan 0.000 0.464 142 L N 7.271 128.499 121.223 0.007 0.000 2.289 142 L HA 0.469 4.809 4.340 0.000 0.000 0.285 142 L C -0.194 176.667 176.870 -0.016 0.000 1.049 142 L CA -0.375 54.457 54.840 -0.015 0.000 0.804 142 L CB 1.094 43.132 42.059 -0.034 0.000 1.195 142 L HN 0.574 nan 8.230 nan 0.000 0.428 143 Q N 1.398 121.185 119.800 -0.022 0.000 2.458 143 Q HA 0.667 5.007 4.340 0.000 0.000 0.282 143 Q C 0.435 176.408 176.000 -0.045 0.000 1.106 143 Q CA -0.399 55.386 55.803 -0.031 0.000 0.814 143 Q CB 2.328 31.048 28.738 -0.030 0.000 1.425 143 Q HN 0.773 nan 8.270 nan 0.000 0.437 144 G N 1.421 110.192 108.800 -0.047 0.000 2.582 144 G HA2 -0.308 3.652 3.960 0.000 0.000 0.288 144 G HA3 -0.308 3.652 3.960 0.000 0.000 0.288 144 G C -0.163 174.709 174.900 -0.046 0.000 1.247 144 G CA 0.360 45.429 45.100 -0.052 0.000 0.972 144 G HN 0.787 nan 8.290 nan 0.000 0.557 145 D N 1.874 122.245 120.400 -0.049 0.000 2.319 145 D HA 0.388 5.028 4.640 0.000 0.000 0.230 145 D C 1.403 177.673 176.300 -0.050 0.000 1.094 145 D CA 0.821 54.795 54.000 -0.044 0.000 0.856 145 D CB -0.243 40.534 40.800 -0.039 0.000 0.915 145 D HN 0.855 nan 8.370 nan 0.000 0.517 146 A N 1.328 124.112 122.820 -0.059 0.000 2.546 146 A HA 0.352 4.672 4.320 0.000 0.000 0.243 146 A C 0.780 178.320 177.584 -0.074 0.000 1.063 146 A CA 0.215 52.207 52.037 -0.076 0.000 0.757 146 A CB 0.018 18.969 19.000 -0.082 0.000 0.991 146 A HN 0.170 nan 8.150 nan 0.000 0.503 147 T N -0.304 114.198 114.554 -0.087 0.000 2.916 147 T HA 0.775 5.125 4.350 0.000 0.000 0.305 147 T C -0.268 174.371 174.700 -0.101 0.000 1.119 147 T CA -0.077 61.979 62.100 -0.074 0.000 1.008 147 T CB 1.581 70.421 68.868 -0.047 0.000 1.129 147 T HN 1.232 nan 8.240 nan 0.000 0.480 148 T N -2.319 112.190 114.554 -0.075 0.000 2.910 148 T HA 0.775 5.125 4.350 0.000 0.000 0.287 148 T C 1.123 175.826 174.700 0.004 0.000 1.050 148 T CA -0.095 61.968 62.100 -0.063 0.000 1.011 148 T CB 1.194 70.033 68.868 -0.048 0.000 1.195 148 T HN 2.105 nan 8.240 nan 0.000 0.540 149 G N 0.516 109.350 108.800 0.056 0.000 2.234 149 G HA2 -0.236 3.725 3.960 0.000 0.000 0.235 149 G HA3 -0.236 3.725 3.960 0.000 0.000 0.235 149 G C 0.287 175.222 174.900 0.057 0.000 0.997 149 G CA 0.073 45.211 45.100 0.063 0.000 0.623 149 G HN 1.218 nan 8.290 nan 0.000 0.514 150 T N 1.755 116.335 114.554 0.044 0.000 2.978 150 T HA 0.455 4.806 4.350 0.000 0.000 0.278 150 T C 0.538 175.276 174.700 0.063 0.000 0.945 150 T CA 0.741 62.865 62.100 0.041 0.000 1.070 150 T CB 0.316 69.198 68.868 0.025 0.000 0.948 150 T HN 0.437 nan 8.240 nan 0.000 0.617 151 D N 1.624 122.064 120.400 0.067 0.000 3.077 151 D HA -0.136 4.504 4.640 0.000 0.000 0.212 151 D C 1.154 177.518 176.300 0.107 0.000 1.125 151 D CA 1.681 55.727 54.000 0.077 0.000 0.970 151 D CB -1.371 39.474 40.800 0.075 0.000 1.110 151 D HN 1.057 nan 8.370 nan 0.000 0.419 152 G N -0.586 108.291 108.800 0.128 0.000 2.182 152 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 152 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 152 G C -0.190 174.895 174.900 0.307 0.000 1.042 152 G CA 0.201 45.412 45.100 0.185 0.000 0.775 152 G HN 0.426 nan 8.290 nan 0.000 0.501 153 N N -0.895 117.958 118.700 0.254 0.000 2.312 153 N HA 0.621 5.362 4.740 0.000 0.000 0.296 153 N C -0.790 174.692 175.510 -0.047 0.000 1.193 153 N CA -0.793 52.405 53.050 0.247 0.000 0.773 153 N CB 1.980 40.558 38.487 0.151 0.000 1.435 153 N HN 0.249 nan 8.380 nan 0.000 0.484 154 L N 1.202 122.199 121.223 -0.377 0.000 2.265 154 L HA 0.312 4.653 4.340 0.000 0.000 0.288 154 L C -0.188 176.538 176.870 -0.240 0.000 1.058 154 L CA 0.099 54.594 54.840 -0.575 0.000 0.809 154 L CB 0.397 41.842 42.059 -1.022 0.000 1.179 154 L HN 0.330 nan 8.230 nan 0.000 0.429 155 E N 6.458 126.561 120.200 -0.163 0.000 2.167 155 E HA 0.148 4.498 4.350 0.000 0.000 0.247 155 E C 1.020 177.566 176.600 -0.091 0.000 0.961 155 E CA -0.144 56.206 56.400 -0.083 0.000 0.797 155 E CB 0.979 30.652 29.700 -0.045 0.000 1.182 155 E HN 0.777 nan 8.360 nan 0.000 0.437 156 L N 0.894 122.059 121.223 -0.097 0.000 2.021 156 L HA -0.189 4.152 4.340 0.000 0.000 0.215 156 L C 1.561 178.390 176.870 -0.067 0.000 1.074 156 L CA 1.564 56.347 54.840 -0.096 0.000 0.760 156 L CB -0.763 41.236 42.059 -0.100 0.000 0.889 156 L HN 0.349 nan 8.230 nan 0.000 0.433 157 T N -3.159 111.369 114.554 -0.044 0.000 2.938 157 T HA 0.419 4.769 4.350 0.000 0.000 0.285 157 T C 0.265 174.952 174.700 -0.023 0.000 1.028 157 T CA -1.075 61.006 62.100 -0.033 0.000 1.005 157 T CB 1.829 70.685 68.868 -0.020 0.000 1.157 157 T HN -0.120 nan 8.240 nan 0.000 0.550 158 R N 0.286 120.774 120.500 -0.020 0.000 2.623 158 R HA 0.496 4.836 4.340 0.000 0.000 0.271 158 R C -0.813 175.485 176.300 -0.003 0.000 1.043 158 R CA -0.257 55.835 56.100 -0.014 0.000 1.083 158 R CB 0.267 30.558 30.300 -0.016 0.000 0.974 158 R HN 0.598 nan 8.270 nan 0.000 0.436 159 V N 1.920 121.834 119.914 -0.001 0.000 2.777 159 V HA 0.169 4.289 4.120 0.000 0.000 0.306 159 V C 0.303 176.400 176.094 0.006 0.000 1.112 159 V CA -1.005 61.299 62.300 0.007 0.000 0.917 159 V CB 2.001 33.832 31.823 0.013 0.000 1.018 159 V HN 0.974 nan 8.190 nan 0.000 0.426 160 S N 3.133 118.838 115.700 0.008 0.000 2.598 160 S HA 0.114 4.584 4.470 0.000 0.000 0.256 160 S C 1.335 175.940 174.600 0.008 0.000 1.350 160 S CA 0.372 58.576 58.200 0.006 0.000 0.984 160 S CB 0.726 63.930 63.200 0.007 0.000 0.930 160 S HN 0.752 nan 8.310 nan 0.000 0.577 161 S N 1.764 117.468 115.700 0.007 0.000 2.368 161 S HA -0.150 4.320 4.470 0.000 0.000 0.224 161 S C 1.605 176.212 174.600 0.011 0.000 1.029 161 S CA 1.417 59.621 58.200 0.008 0.000 0.988 161 S CB -0.967 62.236 63.200 0.006 0.000 0.838 161 S HN 0.962 nan 8.310 nan 0.000 0.462 162 N N 0.924 119.630 118.700 0.011 0.000 2.521 162 N HA 0.227 4.967 4.740 0.000 0.000 0.188 162 N C 1.037 176.558 175.510 0.017 0.000 1.146 162 N CA 0.831 53.889 53.050 0.014 0.000 0.893 162 N CB -0.272 38.222 38.487 0.012 0.000 0.975 162 N HN 0.404 nan 8.380 nan 0.000 0.451 163 G N -0.791 108.020 108.800 0.018 0.000 2.194 163 G HA2 -0.298 3.662 3.960 0.000 0.000 0.236 163 G HA3 -0.298 3.662 3.960 0.000 0.000 0.236 163 G C 0.080 174.995 174.900 0.026 0.000 0.987 163 G CA 0.230 45.344 45.100 0.024 0.000 0.635 163 G HN 0.824 nan 8.290 nan 0.000 0.520 164 S N 1.615 117.328 115.700 0.022 0.000 2.562 164 S HA 0.723 5.193 4.470 0.000 0.000 0.275 164 S C -1.555 173.059 174.600 0.024 0.000 1.281 164 S CA -0.858 57.357 58.200 0.025 0.000 1.045 164 S CB 2.544 65.757 63.200 0.022 0.000 0.962 164 S HN 0.369 nan 8.310 nan 0.000 0.503 165 P HA 0.177 nan 4.420 nan 0.000 0.272 165 P C -0.995 176.316 177.300 0.019 0.000 1.254 165 P CA -0.225 62.892 63.100 0.028 0.000 0.795 165 P CB 0.400 32.125 31.700 0.042 0.000 1.022 166 Q N -0.697 119.110 119.800 0.012 0.000 2.397 166 Q HA 0.540 4.880 4.340 0.000 0.000 0.275 166 Q C 0.244 176.242 176.000 -0.004 0.000 1.090 166 Q CA -0.647 55.157 55.803 0.001 0.000 0.809 166 Q CB 2.314 31.049 28.738 -0.006 0.000 1.362 166 Q HN 0.592 nan 8.270 nan 0.000 0.431 167 G N -0.140 108.651 108.800 -0.015 0.000 2.547 167 G HA2 0.351 4.311 3.960 0.000 0.000 0.291 167 G HA3 0.351 4.311 3.960 0.000 0.000 0.291 167 G C -0.257 174.622 174.900 -0.036 0.000 1.211 167 G CA -0.327 44.756 45.100 -0.028 0.000 0.950 167 G HN 0.597 nan 8.290 nan 0.000 0.504 168 S N -1.588 114.085 115.700 -0.045 0.000 3.550 168 S HA -0.152 4.319 4.470 0.000 0.000 0.372 168 S C 0.308 174.885 174.600 -0.039 0.000 0.966 168 S CA 0.992 59.165 58.200 -0.046 0.000 1.229 168 S CB -1.330 61.841 63.200 -0.048 0.000 0.917 168 S HN 1.153 nan 8.310 nan 0.000 0.496 169 S N 0.038 115.717 115.700 -0.036 0.000 2.568 169 S HA 0.880 5.350 4.470 0.000 0.000 0.293 169 S C -0.588 173.985 174.600 -0.045 0.000 1.089 169 S CA -0.320 57.858 58.200 -0.036 0.000 0.945 169 S CB 1.718 64.901 63.200 -0.028 0.000 1.077 169 S HN 0.645 nan 8.310 nan 0.000 0.485 170 V N 0.952 120.834 119.914 -0.053 0.000 2.969 170 V HA 0.939 5.059 4.120 0.000 0.000 0.304 170 V C 0.105 176.155 176.094 -0.074 0.000 1.192 170 V CA -0.445 61.813 62.300 -0.070 0.000 0.962 170 V CB 1.391 33.165 31.823 -0.081 0.000 1.045 170 V HN 1.221 nan 8.190 nan 0.000 0.428 171 G N 2.394 111.141 108.800 -0.088 0.000 2.733 171 G HA2 0.708 4.668 3.960 0.000 0.000 0.297 171 G HA3 0.708 4.668 3.960 0.000 0.000 0.297 171 G C -1.547 173.296 174.900 -0.095 0.000 1.452 171 G CA -0.836 44.213 45.100 -0.084 0.000 0.940 171 G HN 0.656 nan 8.290 nan 0.000 0.547 172 R N -0.337 120.118 120.500 -0.075 0.000 2.930 172 R HA 0.895 5.235 4.340 0.000 0.000 0.257 172 R C -0.821 175.475 176.300 -0.006 0.000 1.107 172 R CA -0.888 55.194 56.100 -0.030 0.000 0.999 172 R CB 2.527 32.827 30.300 -0.000 0.000 1.209 172 R HN 0.935 nan 8.270 nan 0.000 0.486 173 A N 1.576 124.419 122.820 0.038 0.000 2.497 173 A HA 0.506 4.826 4.320 0.000 0.000 0.280 173 A C -1.648 176.004 177.584 0.114 0.000 1.065 173 A CA -0.600 51.458 52.037 0.034 0.000 0.781 173 A CB 0.697 19.672 19.000 -0.042 0.000 1.289 173 A HN 0.334 nan 8.150 nan 0.000 0.415 174 L N 1.982 123.289 121.223 0.140 0.000 2.334 174 L HA 0.635 4.975 4.340 0.000 0.000 0.276 174 L C -0.121 176.873 176.870 0.206 0.000 1.014 174 L CA -0.470 54.462 54.840 0.153 0.000 0.815 174 L CB 1.208 43.304 42.059 0.062 0.000 1.268 174 L HN 0.670 nan 8.230 nan 0.000 0.428 175 F N 1.209 121.199 119.950 0.067 0.000 2.484 175 F HA 0.086 4.613 4.527 0.000 0.000 0.360 175 F C 1.135 176.939 175.800 0.007 0.000 1.101 175 F CA 0.090 58.038 58.000 -0.087 0.000 1.251 175 F CB 0.438 39.218 39.000 -0.366 0.000 1.132 175 F HN 0.486 nan 8.300 nan 0.000 0.570 176 Y N 4.821 124.641 120.300 -0.799 0.000 1.979 176 Y HA -0.150 4.400 4.550 0.000 0.000 0.262 176 Y C 1.422 177.110 175.900 -0.354 0.000 1.142 176 Y CA 1.839 59.613 58.100 -0.544 0.000 1.096 176 Y CB -0.912 37.197 38.460 -0.586 0.000 0.958 176 Y HN 0.616 nan 8.280 nan 0.000 0.484 177 A N 1.437 124.070 122.820 -0.312 0.000 2.511 177 A HA 0.241 4.561 4.320 0.000 0.000 0.242 177 A C -2.258 175.424 177.584 0.163 0.000 1.069 177 A CA -0.995 51.043 52.037 0.002 0.000 0.763 177 A CB -0.782 18.345 19.000 0.211 0.000 1.001 177 A HN 0.291 nan 8.150 nan 0.000 0.498 178 P HA 0.313 nan 4.420 nan 0.000 0.271 178 P C -0.849 176.701 177.300 0.418 0.000 1.233 178 P CA -0.163 63.087 63.100 0.250 0.000 0.789 178 P CB 0.619 32.449 31.700 0.217 0.000 0.951 179 V N 1.045 121.177 119.914 0.362 0.000 2.531 179 V HA 0.183 4.303 4.120 0.000 0.000 0.301 179 V C -0.283 175.765 176.094 -0.076 0.000 1.034 179 V CA -0.491 61.941 62.300 0.219 0.000 0.865 179 V CB 1.358 33.293 31.823 0.187 0.000 0.995 179 V HN 0.565 nan 8.190 nan 0.000 0.424 180 H N 3.941 122.654 119.070 -0.595 0.000 3.004 180 H HA 0.224 4.781 4.556 0.000 0.000 0.267 180 H C 0.775 175.833 175.328 -0.451 0.000 1.165 180 H CA -0.447 54.948 56.048 -1.088 0.000 1.450 180 H CB 1.014 30.031 29.762 -1.242 0.000 1.488 180 H HN 0.651 nan 8.280 nan 0.000 0.478 181 I N 6.658 127.118 120.570 -0.185 0.000 3.059 181 I HA -0.003 4.167 4.170 0.000 0.000 0.270 181 I C -0.179 176.031 176.117 0.156 0.000 1.238 181 I CA 0.440 61.761 61.300 0.035 0.000 1.478 181 I CB 0.011 38.089 38.000 0.130 0.000 1.097 181 I HN 0.578 nan 8.210 nan 0.000 0.455 182 W N -0.621 120.584 121.300 -0.158 0.000 2.926 182 W HA 0.571 5.232 4.660 0.000 0.000 0.361 182 W C -1.370 174.980 176.519 -0.282 0.000 1.195 182 W CA -0.795 56.464 57.345 -0.145 0.000 1.177 182 W CB 0.613 30.072 29.460 -0.003 0.000 1.453 182 W HN -0.116 nan 8.180 nan 0.000 0.571 183 E N -0.004 120.322 120.200 0.209 0.000 2.388 183 E HA 0.271 4.621 4.350 0.000 0.000 0.282 183 E C -0.011 176.780 176.600 0.318 0.000 1.026 183 E CA -0.307 56.112 56.400 0.032 0.000 0.820 183 E CB 2.190 31.727 29.700 -0.271 0.000 1.226 183 E HN 0.322 nan 8.360 nan 0.000 0.432 184 S N 0.672 116.572 115.700 0.333 0.000 2.387 184 S HA -0.172 4.298 4.470 0.000 0.000 0.230 184 S C 1.352 176.041 174.600 0.147 0.000 1.035 184 S CA 1.685 60.049 58.200 0.273 0.000 1.014 184 S CB -0.198 63.143 63.200 0.236 0.000 0.836 184 S HN 0.572 nan 8.310 nan 0.000 0.466 185 S N 0.537 116.299 115.700 0.103 0.000 2.573 185 S HA 0.664 5.134 4.470 0.000 0.000 0.244 185 S C 0.054 174.680 174.600 0.043 0.000 0.984 185 S CA -0.448 57.791 58.200 0.065 0.000 1.001 185 S CB 0.134 63.367 63.200 0.056 0.000 0.788 185 S HN 0.411 nan 8.310 nan 0.000 0.456 186 A N 0.578 123.427 122.820 0.049 0.000 2.290 186 A HA 0.715 5.035 4.320 0.000 0.000 0.310 186 A C 0.958 178.557 177.584 0.024 0.000 1.202 186 A CA -0.696 51.356 52.037 0.025 0.000 0.837 186 A CB 0.938 19.949 19.000 0.018 0.000 1.139 186 A HN 0.240 nan 8.150 nan 0.000 0.509 187 V N 2.354 122.272 119.914 0.007 0.000 2.302 187 V HA -0.016 4.104 4.120 0.000 0.000 0.243 187 V C 0.498 176.586 176.094 -0.010 0.000 1.036 187 V CA 1.497 63.795 62.300 -0.003 0.000 1.020 187 V CB -0.165 31.650 31.823 -0.014 0.000 0.657 187 V HN 0.619 nan 8.190 nan 0.000 0.453 188 V N -0.549 119.358 119.914 -0.012 0.000 2.686 188 V HA 0.856 4.977 4.120 0.000 0.000 0.306 188 V C -0.613 175.479 176.094 -0.004 0.000 1.065 188 V CA -0.389 61.899 62.300 -0.021 0.000 0.894 188 V CB 1.460 33.259 31.823 -0.040 0.000 1.004 188 V HN 0.260 nan 8.190 nan 0.000 0.424 189 A N 3.250 126.080 122.820 0.017 0.000 2.381 189 A HA 0.976 5.296 4.320 0.000 0.000 0.299 189 A C -0.305 177.332 177.584 0.087 0.000 1.049 189 A CA -0.154 51.925 52.037 0.070 0.000 0.715 189 A CB 1.791 20.874 19.000 0.138 0.000 1.222 189 A HN 1.353 nan 8.150 nan 0.000 0.428 190 S N 0.776 116.529 115.700 0.088 0.000 2.607 190 S HA 0.931 5.401 4.470 0.000 0.000 0.273 190 S C -0.853 173.829 174.600 0.137 0.000 1.148 190 S CA -0.658 57.575 58.200 0.054 0.000 0.833 190 S CB 1.562 64.706 63.200 -0.094 0.000 1.130 190 S HN 1.900 nan 8.310 nan 0.000 0.470 191 F N -1.005 118.965 119.950 0.034 0.000 2.650 191 F HA 0.831 5.359 4.527 0.000 0.000 0.310 191 F C -1.343 174.387 175.800 -0.116 0.000 1.112 191 F CA -0.849 57.069 58.000 -0.137 0.000 0.986 191 F CB 1.155 40.097 39.000 -0.097 0.000 1.285 191 F HN 0.910 nan 8.300 nan 0.000 0.440 192 E N 2.696 122.848 120.200 -0.081 0.000 2.272 192 E HA 0.845 5.195 4.350 0.000 0.000 0.269 192 E C -1.850 174.758 176.600 0.012 0.000 0.877 192 E CA -1.347 55.032 56.400 -0.035 0.000 0.755 192 E CB 2.269 31.918 29.700 -0.085 0.000 1.192 192 E HN 1.083 nan 8.360 nan 0.000 0.422 193 A N 2.584 125.499 122.820 0.157 0.000 2.365 193 A HA 0.764 5.084 4.320 0.000 0.000 0.318 193 A C -0.748 176.917 177.584 0.135 0.000 1.091 193 A CA -0.621 51.536 52.037 0.200 0.000 0.763 193 A CB 1.954 20.934 19.000 -0.034 0.000 1.248 193 A HN 0.599 nan 8.150 nan 0.000 0.442 194 T N 1.632 116.341 114.554 0.258 0.000 2.933 194 T HA 0.738 5.088 4.350 0.000 0.000 0.305 194 T C -0.930 174.024 174.700 0.423 0.000 1.092 194 T CA -0.236 61.959 62.100 0.159 0.000 1.008 194 T CB 0.972 69.909 68.868 0.114 0.000 1.102 194 T HN 1.165 nan 8.240 nan 0.000 0.469 195 F N -1.098 118.902 119.950 0.084 0.000 2.713 195 F HA 0.789 5.317 4.527 0.000 0.000 0.311 195 F C -0.898 174.936 175.800 0.056 0.000 1.141 195 F CA -1.156 56.949 58.000 0.175 0.000 0.939 195 F CB 1.184 40.283 39.000 0.165 0.000 1.325 195 F HN 0.573 nan 8.300 nan 0.000 0.453 196 T N 0.581 115.305 114.554 0.284 0.000 2.841 196 T HA 0.754 5.104 4.350 0.000 0.000 0.285 196 T C -1.068 173.718 174.700 0.143 0.000 0.991 196 T CA -0.533 61.543 62.100 -0.040 0.000 0.966 196 T CB 1.093 69.921 68.868 -0.068 0.000 0.962 196 T HN 0.885 nan 8.240 nan 0.000 0.438 197 F N 1.790 121.856 119.950 0.193 0.000 2.523 197 F HA 0.906 5.433 4.527 0.000 0.000 0.329 197 F C -1.126 174.785 175.800 0.186 0.000 1.061 197 F CA -2.131 56.006 58.000 0.228 0.000 0.967 197 F CB 1.208 40.380 39.000 0.286 0.000 1.218 197 F HN 0.546 nan 8.300 nan 0.000 0.480 198 L N 3.359 124.803 121.223 0.369 0.000 2.415 198 L HA 0.564 4.904 4.340 0.000 0.000 0.268 198 L C -1.562 175.503 176.870 0.326 0.000 0.984 198 L CA -0.633 54.381 54.840 0.290 0.000 0.853 198 L CB 1.078 43.243 42.059 0.177 0.000 1.215 198 L HN 0.694 nan 8.230 nan 0.000 0.419 199 I N 5.108 125.911 120.570 0.388 0.000 2.337 199 I HA 0.359 4.529 4.170 0.000 0.000 0.285 199 I C 0.015 176.250 176.117 0.197 0.000 1.041 199 I CA -0.423 61.049 61.300 0.286 0.000 1.199 199 I CB 0.813 39.004 38.000 0.319 0.000 1.370 199 I HN 0.525 nan 8.210 nan 0.000 0.470 200 K N 3.613 124.099 120.400 0.143 0.000 2.118 200 K HA 0.675 4.995 4.320 0.000 0.000 0.254 200 K C -0.579 176.072 176.600 0.084 0.000 0.961 200 K CA -0.524 55.823 56.287 0.100 0.000 0.876 200 K CB 2.035 34.585 32.500 0.084 0.000 1.077 200 K HN 0.431 nan 8.250 nan 0.000 0.440 201 S N 1.226 116.964 115.700 0.063 0.000 2.536 201 S HA 0.416 4.887 4.470 0.000 0.000 0.271 201 S C -2.220 172.405 174.600 0.042 0.000 1.134 201 S CA -1.250 56.986 58.200 0.060 0.000 0.897 201 S CB 1.311 64.550 63.200 0.065 0.000 1.094 201 S HN 0.556 nan 8.310 nan 0.000 0.473 202 P HA 0.185 nan 4.420 nan 0.000 0.215 202 P C -0.082 177.235 177.300 0.028 0.000 1.134 202 P CA 0.393 63.512 63.100 0.031 0.000 0.894 202 P CB -0.322 31.398 31.700 0.033 0.000 0.805 203 D N 1.006 121.437 120.400 0.051 0.000 2.346 203 D HA -0.059 4.581 4.640 0.000 0.000 0.249 203 D C 1.461 177.766 176.300 0.010 0.000 1.308 203 D CA 0.305 54.342 54.000 0.061 0.000 0.987 203 D CB -0.263 40.621 40.800 0.140 0.000 1.114 203 D HN 0.094 nan 8.370 nan 0.000 0.529 204 S N -0.810 114.878 115.700 -0.020 0.000 2.444 204 S HA -0.228 4.242 4.470 0.000 0.000 0.225 204 S C 0.731 175.097 174.600 -0.389 0.000 1.042 204 S CA 0.946 59.004 58.200 -0.237 0.000 1.132 204 S CB -0.984 62.062 63.200 -0.257 0.000 1.099 204 S HN 0.660 nan 8.310 nan 0.000 0.417 205 H N 2.499 121.505 119.070 -0.107 0.000 2.495 205 H HA 0.563 5.119 4.556 0.000 0.000 0.348 205 H C -2.672 172.606 175.328 -0.084 0.000 1.113 205 H CA -2.120 53.831 56.048 -0.162 0.000 1.195 205 H CB 1.446 31.027 29.762 -0.301 0.000 1.521 205 H HN 0.402 nan 8.280 nan 0.000 0.509 206 P HA 0.451 nan 4.420 nan 0.000 0.277 206 P C -1.025 176.397 177.300 0.203 0.000 1.240 206 P CA -0.458 62.728 63.100 0.144 0.000 0.798 206 P CB 1.656 33.416 31.700 0.100 0.000 0.979 207 A N 1.405 124.342 122.820 0.195 0.000 2.594 207 A HA 0.475 4.796 4.320 0.000 0.000 0.296 207 A C -0.772 176.880 177.584 0.113 0.000 1.056 207 A CA -0.406 51.738 52.037 0.179 0.000 0.693 207 A CB 0.669 19.756 19.000 0.145 0.000 1.278 207 A HN 0.401 nan 8.150 nan 0.000 0.408 208 D N -0.326 120.123 120.400 0.082 0.000 2.514 208 D HA 0.461 5.101 4.640 0.000 0.000 0.225 208 D C 0.543 176.894 176.300 0.086 0.000 1.159 208 D CA 1.320 55.372 54.000 0.087 0.000 0.823 208 D CB 1.225 42.048 40.800 0.038 0.000 1.097 208 D HN 1.487 nan 8.370 nan 0.000 0.519 209 G N 0.126 108.969 108.800 0.072 0.000 2.355 209 G HA2 0.072 4.032 3.960 0.000 0.000 0.619 209 G HA3 0.072 4.032 3.960 0.000 0.000 0.619 209 G C -1.457 173.447 174.900 0.007 0.000 1.337 209 G CA -1.004 44.130 45.100 0.057 0.000 0.993 209 G HN 0.028 nan 8.290 nan 0.000 0.599 210 I N 0.321 120.874 120.570 -0.028 0.000 2.797 210 I HA 0.798 4.968 4.170 0.000 0.000 0.307 210 I C 0.454 176.539 176.117 -0.054 0.000 1.033 210 I CA -0.865 60.398 61.300 -0.062 0.000 1.071 210 I CB 2.138 40.091 38.000 -0.079 0.000 1.255 210 I HN 1.245 nan 8.210 nan 0.000 0.445 211 A N 3.772 126.561 122.820 -0.052 0.000 2.517 211 A HA 0.608 4.928 4.320 0.000 0.000 0.297 211 A C -1.614 176.018 177.584 0.080 0.000 1.050 211 A CA -0.384 51.671 52.037 0.030 0.000 0.694 211 A CB 1.302 20.308 19.000 0.010 0.000 1.277 211 A HN 0.532 nan 8.150 nan 0.000 0.400 212 F N 3.944 123.907 119.950 0.022 0.000 2.405 212 F HA 0.725 5.252 4.527 0.000 0.000 0.355 212 F C -0.781 175.098 175.800 0.131 0.000 1.121 212 F CA -1.378 56.615 58.000 -0.013 0.000 1.112 212 F CB 0.456 39.528 39.000 0.120 0.000 1.126 212 F HN 0.547 nan 8.300 nan 0.000 0.481 213 F N 5.642 125.148 119.950 -0.740 0.000 2.611 213 F HA 0.849 5.376 4.527 0.000 0.000 0.324 213 F C -1.681 173.712 175.800 -0.680 0.000 1.061 213 F CA -1.998 55.654 58.000 -0.579 0.000 0.954 213 F CB 1.037 39.829 39.000 -0.347 0.000 1.301 213 F HN 0.234 nan 8.300 nan 0.000 0.482 214 I N 2.056 122.416 120.570 -0.350 0.000 2.545 214 I HA 0.672 4.842 4.170 0.000 0.000 0.292 214 I C -0.718 175.377 176.117 -0.036 0.000 1.040 214 I CA -0.512 60.593 61.300 -0.325 0.000 1.068 214 I CB 2.248 40.100 38.000 -0.247 0.000 1.251 214 I HN 0.965 nan 8.210 nan 0.000 0.424 215 S N 3.514 119.206 115.700 -0.013 0.000 2.703 215 S HA 0.411 4.881 4.470 0.000 0.000 0.273 215 S C -1.272 173.364 174.600 0.059 0.000 1.178 215 S CA -1.206 57.040 58.200 0.076 0.000 0.838 215 S CB 1.242 64.543 63.200 0.168 0.000 1.178 215 S HN 0.653 nan 8.310 nan 0.000 0.494 216 N N 0.481 119.222 118.700 0.068 0.000 2.441 216 N HA 0.118 4.858 4.740 0.000 0.000 0.251 216 N C 1.177 176.714 175.510 0.044 0.000 1.242 216 N CA -0.308 52.779 53.050 0.062 0.000 0.898 216 N CB 0.409 38.929 38.487 0.054 0.000 1.100 216 N HN 0.672 nan 8.380 nan 0.000 0.443 217 I N 0.162 120.754 120.570 0.037 0.000 2.194 217 I HA -0.309 3.861 4.170 0.000 0.000 0.246 217 I C 1.626 177.732 176.117 -0.018 0.000 1.093 217 I CA 1.673 62.976 61.300 0.005 0.000 1.355 217 I CB -0.430 37.563 38.000 -0.011 0.000 1.046 217 I HN 0.647 nan 8.210 nan 0.000 0.413 218 D N 0.462 120.854 120.400 -0.014 0.000 2.319 218 D HA -0.032 4.608 4.640 0.000 0.000 0.230 218 D C 0.876 177.169 176.300 -0.012 0.000 1.094 218 D CA 0.016 54.002 54.000 -0.024 0.000 0.856 218 D CB -0.109 40.676 40.800 -0.025 0.000 0.915 218 D HN 0.139 nan 8.370 nan 0.000 0.517 219 S N 0.369 116.073 115.700 0.007 0.000 2.566 219 S HA 0.268 4.738 4.470 0.000 0.000 0.280 219 S C 0.071 174.665 174.600 -0.010 0.000 1.343 219 S CA 0.020 58.224 58.200 0.007 0.000 1.036 219 S CB 0.317 63.549 63.200 0.054 0.000 0.866 219 S HN 0.505 nan 8.310 nan 0.000 0.526 220 S N 2.915 118.588 115.700 -0.046 0.000 2.567 220 S HA 0.423 4.893 4.470 0.000 0.000 0.270 220 S C -0.739 173.796 174.600 -0.107 0.000 1.152 220 S CA -1.053 57.109 58.200 -0.063 0.000 0.835 220 S CB 0.116 63.289 63.200 -0.046 0.000 1.115 220 S HN 0.732 nan 8.310 nan 0.000 0.459 221 I N 2.289 122.788 120.570 -0.119 0.000 2.828 221 I HA 0.118 4.288 4.170 0.000 0.000 0.292 221 I C -2.068 173.984 176.117 -0.108 0.000 1.206 221 I CA -0.784 60.431 61.300 -0.142 0.000 1.420 221 I CB -0.322 37.604 38.000 -0.122 0.000 1.368 221 I HN 0.462 nan 8.210 nan 0.000 0.556 222 P HA 0.127 nan 4.420 nan 0.000 0.275 222 P C -0.557 176.706 177.300 -0.063 0.000 1.228 222 P CA -0.340 62.714 63.100 -0.076 0.000 0.786 222 P CB 0.631 32.289 31.700 -0.071 0.000 0.927 223 S N 1.189 116.862 115.700 -0.045 0.000 2.549 223 S HA 0.361 4.832 4.470 0.000 0.000 0.283 223 S C 1.451 176.030 174.600 -0.034 0.000 1.320 223 S CA 0.918 59.095 58.200 -0.039 0.000 1.058 223 S CB -0.330 62.852 63.200 -0.030 0.000 0.882 223 S HN 0.904 nan 8.310 nan 0.000 0.498 224 G N 2.276 111.054 108.800 -0.037 0.000 2.155 224 G HA2 -0.311 3.650 3.960 0.000 0.000 0.257 224 G HA3 -0.311 3.650 3.960 0.000 0.000 0.257 224 G C 0.501 175.381 174.900 -0.033 0.000 0.983 224 G CA 0.406 45.486 45.100 -0.032 0.000 0.676 224 G HN 1.155 nan 8.290 nan 0.000 0.528 225 S N -0.181 115.492 115.700 -0.044 0.000 2.930 225 S HA 0.510 4.981 4.470 0.000 0.000 0.257 225 S C 0.735 175.301 174.600 -0.057 0.000 1.208 225 S CA 0.819 58.990 58.200 -0.048 0.000 1.233 225 S CB 0.563 63.713 63.200 -0.082 0.000 0.900 225 S HN 0.566 nan 8.310 nan 0.000 0.472 226 T N 0.890 115.417 114.554 -0.046 0.000 2.814 226 T HA 0.611 4.961 4.350 0.000 0.000 0.284 226 T C 1.363 176.040 174.700 -0.039 0.000 0.998 226 T CA 0.677 62.748 62.100 -0.048 0.000 0.935 226 T CB 0.210 69.050 68.868 -0.047 0.000 1.167 226 T HN 0.895 nan 8.240 nan 0.000 0.545 227 G N 1.786 110.562 108.800 -0.041 0.000 2.672 227 G HA2 -0.395 3.566 3.960 0.000 0.000 0.324 227 G HA3 -0.395 3.566 3.960 0.000 0.000 0.324 227 G C 0.808 175.697 174.900 -0.019 0.000 1.286 227 G CA 1.260 46.336 45.100 -0.040 0.000 1.004 227 G HN 1.020 nan 8.290 nan 0.000 0.548 228 R N 0.712 121.205 120.500 -0.013 0.000 2.357 228 R HA 0.299 4.640 4.340 0.000 0.000 0.202 228 R C 2.182 178.516 176.300 0.057 0.000 1.047 228 R CA 1.591 57.708 56.100 0.028 0.000 1.034 228 R CB -0.333 29.989 30.300 0.037 0.000 0.875 228 R HN 0.462 nan 8.270 nan 0.000 0.473 229 L N 0.903 122.152 121.223 0.043 0.000 2.592 229 L HA 0.210 4.550 4.340 0.000 0.000 0.227 229 L C 0.576 177.475 176.870 0.048 0.000 1.127 229 L CA -0.001 54.891 54.840 0.087 0.000 0.884 229 L CB -0.128 41.968 42.059 0.062 0.000 1.065 229 L HN 0.274 nan 8.230 nan 0.000 0.457 230 L N 0.202 121.425 121.223 0.001 0.000 4.491 230 L HA -0.327 4.013 4.340 0.000 0.000 0.433 230 L C 1.227 178.000 176.870 -0.163 0.000 1.135 230 L CA 0.477 55.281 54.840 -0.060 0.000 0.971 230 L CB -2.378 39.661 42.059 -0.033 0.000 1.949 230 L HN 0.577 nan 8.230 nan 0.000 0.953 231 G N -0.965 107.737 108.800 -0.164 0.000 2.153 231 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 231 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 231 G C 0.635 175.302 174.900 -0.388 0.000 0.994 231 G CA 0.628 45.590 45.100 -0.230 0.000 0.698 231 G HN 0.429 nan 8.290 nan 0.000 0.521 232 L N -2.255 118.682 121.223 -0.477 0.000 2.515 232 L HA 0.466 4.806 4.340 0.000 0.000 0.202 232 L C 0.940 177.283 176.870 -0.878 0.000 1.056 232 L CA 0.158 54.491 54.840 -0.844 0.000 0.847 232 L CB 0.091 41.436 42.059 -1.191 0.000 1.131 232 L HN 0.121 nan 8.230 nan 0.000 0.484 233 F N 0.386 120.265 119.950 -0.118 0.000 2.470 233 F HA 0.366 4.894 4.527 0.000 0.000 0.329 233 F C -1.515 174.245 175.800 -0.067 0.000 1.072 233 F CA -2.271 55.681 58.000 -0.080 0.000 0.989 233 F CB 0.165 39.131 39.000 -0.057 0.000 1.193 233 F HN -0.238 nan 8.300 nan 0.000 0.481 234 P HA 0.040 nan 4.420 nan 0.000 0.239 234 P C -0.743 176.590 177.300 0.055 0.000 1.188 234 P CA 0.875 64.008 63.100 0.054 0.000 0.794 234 P CB 0.395 32.117 31.700 0.037 0.000 0.937 235 D N -1.615 118.834 120.400 0.081 0.000 2.759 235 D HA 0.447 5.088 4.640 0.000 0.000 0.321 235 D C -0.624 175.691 176.300 0.024 0.000 1.267 235 D CA -0.971 53.052 54.000 0.039 0.000 0.933 235 D CB 0.004 40.814 40.800 0.017 0.000 1.431 235 D HN -0.167 nan 8.370 nan 0.000 0.504 236 A N -0.299 122.514 122.820 -0.012 0.000 2.610 236 A HA 0.304 4.624 4.320 0.000 0.000 0.286 236 A C -0.057 177.478 177.584 -0.083 0.000 1.306 236 A CA -0.534 51.473 52.037 -0.050 0.000 0.942 236 A CB -1.318 17.666 19.000 -0.026 0.000 1.112 236 A HN 0.446 nan 8.150 nan 0.000 0.527 237 N N 0.000 118.651 118.700 -0.082 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667