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 2rii_1_A DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PNFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVC DATA SEQUENCE PTEIIAFSDR AEEFKKLNSQ VIGASVDSHF EHLAWVNTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TVNDLPVGRS DATA SEQUENCE VDETLRLVQA FQFTDKHGEV SPAGWKPGSD TIKP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.648 174.600 0.080 0.000 1.055 3 S CA 0.000 58.291 58.200 0.152 0.000 1.107 3 S CB 0.000 63.386 63.200 0.309 0.000 0.593 4 G N 5.454 114.283 108.800 0.048 0.000 2.634 4 G HA2 -0.390 3.680 3.960 0.183 0.000 0.309 4 G HA3 -0.390 3.680 3.960 0.183 0.000 0.309 4 G C 0.754 175.625 174.900 -0.047 0.000 1.265 4 G CA 1.158 46.252 45.100 -0.009 0.000 0.998 4 G HN 0.715 nan 8.290 nan 0.000 0.551 5 N N 1.338 119.973 118.700 -0.109 0.000 2.171 5 N HA 0.324 5.173 4.740 0.183 0.000 0.184 5 N C 1.568 176.988 175.510 -0.149 0.000 1.021 5 N CA 1.296 54.271 53.050 -0.126 0.000 0.854 5 N CB -0.330 38.071 38.487 -0.143 0.000 0.994 5 N HN 1.153 nan 8.380 nan 0.000 0.426 6 A N 0.996 123.647 122.820 -0.282 0.000 2.572 6 A HA -0.046 4.384 4.320 0.183 0.000 0.256 6 A C 0.164 177.740 177.584 -0.015 0.000 1.041 6 A CA 0.792 52.685 52.037 -0.241 0.000 0.790 6 A CB -0.277 18.483 19.000 -0.400 0.000 0.947 6 A HN 0.214 nan 8.150 nan 0.000 0.518 7 K N 2.958 123.382 120.400 0.041 0.000 2.426 7 K HA 0.523 4.953 4.320 0.183 0.000 0.254 7 K C -0.560 176.111 176.600 0.118 0.000 0.936 7 K CA -0.551 55.806 56.287 0.117 0.000 0.801 7 K CB 1.366 33.985 32.500 0.199 0.000 1.139 7 K HN 0.730 nan 8.250 nan 0.000 0.424 8 I N 2.277 122.904 120.570 0.095 0.000 2.692 8 I HA -0.033 4.247 4.170 0.183 0.000 0.284 8 I C 1.375 177.467 176.117 -0.042 0.000 1.159 8 I CA 1.225 62.556 61.300 0.051 0.000 1.423 8 I CB 0.794 38.833 38.000 0.064 0.000 1.380 8 I HN 1.080 nan 8.210 nan 0.000 0.580 9 G N 4.278 113.035 108.800 -0.072 0.000 2.234 9 G HA2 -0.211 3.859 3.960 0.183 0.000 0.260 9 G HA3 -0.211 3.859 3.960 0.183 0.000 0.260 9 G C 0.302 175.062 174.900 -0.233 0.000 0.987 9 G CA -0.258 44.742 45.100 -0.166 0.000 0.625 9 G HN 0.652 nan 8.290 nan 0.000 0.532 10 H N 0.955 120.025 119.070 0.001 0.000 2.567 10 H HA 0.497 5.163 4.556 0.183 0.000 0.345 10 H C -2.288 173.028 175.328 -0.019 0.000 1.169 10 H CA -1.960 54.082 56.048 -0.010 0.000 1.227 10 H CB 1.380 31.134 29.762 -0.012 0.000 1.607 10 H HN 0.062 nan 8.280 nan 0.000 0.534 11 P HA 0.046 nan 4.420 nan 0.000 0.267 11 P C -0.749 176.562 177.300 0.019 0.000 1.200 11 P CA -0.126 62.998 63.100 0.040 0.000 0.772 11 P CB 0.446 32.156 31.700 0.017 0.000 0.855 12 A N 4.597 127.424 122.820 0.011 0.000 2.409 12 A HA 0.349 4.779 4.320 0.183 0.000 0.262 12 A C -1.972 175.603 177.584 -0.015 0.000 1.113 12 A CA -1.320 50.726 52.037 0.016 0.000 0.790 12 A CB -1.093 17.962 19.000 0.090 0.000 1.046 12 A HN 0.410 nan 8.150 nan 0.000 0.496 13 P HA -0.039 nan 4.420 nan 0.000 0.252 13 P C 0.008 177.368 177.300 0.100 0.000 1.183 13 P CA 0.315 63.348 63.100 -0.112 0.000 0.973 13 P CB -0.182 31.276 31.700 -0.403 0.000 0.990 14 N N 3.180 121.909 118.700 0.047 0.000 2.273 14 N HA 0.221 5.071 4.740 0.183 0.000 0.227 14 N C -0.462 175.132 175.510 0.141 0.000 1.292 14 N CA 0.524 53.580 53.050 0.010 0.000 0.875 14 N CB 0.091 38.535 38.487 -0.071 0.000 1.105 14 N HN 0.241 nan 8.380 nan 0.000 0.434 15 F N -1.911 118.015 119.950 -0.039 0.000 2.719 15 F HA 0.518 5.152 4.527 0.179 0.000 0.309 15 F C -1.226 174.546 175.800 -0.048 0.000 1.138 15 F CA -1.188 56.792 58.000 -0.032 0.000 0.943 15 F CB 1.212 40.194 39.000 -0.031 0.000 1.304 15 F HN 0.401 nan 8.300 nan 0.000 0.445 16 K N 2.110 122.612 120.400 0.171 0.000 2.652 16 K HA 0.850 5.280 4.320 0.183 0.000 0.249 16 K C -1.938 174.741 176.600 0.132 0.000 0.986 16 K CA -0.385 55.940 56.287 0.063 0.000 0.867 16 K CB 1.613 34.102 32.500 -0.018 0.000 1.201 16 K HN 1.331 nan 8.250 nan 0.000 0.450 17 A N 2.032 124.947 122.820 0.159 0.000 2.593 17 A HA 0.613 5.043 4.320 0.183 0.000 0.290 17 A C -1.012 176.588 177.584 0.028 0.000 1.126 17 A CA -0.844 51.242 52.037 0.081 0.000 0.695 17 A CB 1.505 20.568 19.000 0.104 0.000 1.290 17 A HN 0.541 nan 8.150 nan 0.000 0.414 18 T N 1.573 116.078 114.554 -0.082 0.000 2.779 18 T HA 0.548 5.007 4.350 0.183 0.000 0.296 18 T C 0.170 174.875 174.700 0.007 0.000 0.938 18 T CA 0.598 62.619 62.100 -0.131 0.000 1.119 18 T CB 0.717 69.280 68.868 -0.510 0.000 0.891 18 T HN 1.315 nan 8.240 nan 0.000 0.526 19 A N 3.196 126.079 122.820 0.107 0.000 2.355 19 A HA 0.676 5.106 4.320 0.183 0.000 0.317 19 A C -0.195 177.506 177.584 0.195 0.000 1.094 19 A CA -0.802 51.339 52.037 0.173 0.000 0.764 19 A CB 1.133 20.233 19.000 0.167 0.000 1.230 19 A HN 0.680 nan 8.150 nan 0.000 0.448 20 V N 4.682 124.729 119.914 0.221 0.000 2.427 20 V HA 0.193 4.423 4.120 0.183 0.000 0.268 20 V C 0.216 176.363 176.094 0.087 0.000 1.046 20 V CA -0.262 62.114 62.300 0.127 0.000 0.970 20 V CB 0.387 32.313 31.823 0.172 0.000 1.001 20 V HN 0.851 nan 8.190 nan 0.000 0.476 21 M N 6.794 126.422 119.600 0.047 0.000 2.197 21 M HA 0.355 4.945 4.480 0.183 0.000 0.305 21 M C -1.200 175.115 176.300 0.026 0.000 1.162 21 M CA -2.880 52.451 55.300 0.052 0.000 1.099 21 M CB -0.322 32.311 32.600 0.056 0.000 1.430 21 M HN 0.174 nan 8.290 nan 0.000 0.481 22 P HA -0.177 nan 4.420 nan 0.000 0.220 22 P C 0.391 177.695 177.300 0.007 0.000 1.144 22 P CA 1.475 64.586 63.100 0.018 0.000 0.800 22 P CB -0.087 31.631 31.700 0.030 0.000 0.772 23 D N -2.720 117.685 120.400 0.008 0.000 2.271 23 D HA 0.098 4.848 4.640 0.183 0.000 0.206 23 D C 1.525 177.817 176.300 -0.013 0.000 0.967 23 D CA 1.086 55.087 54.000 0.002 0.000 0.867 23 D CB -0.558 40.248 40.800 0.011 0.000 0.960 23 D HN 0.191 nan 8.370 nan 0.000 0.509 24 G N -0.951 107.828 108.800 -0.035 0.000 2.367 24 G HA2 -0.190 3.880 3.960 0.183 0.000 0.181 24 G HA3 -0.190 3.880 3.960 0.183 0.000 0.181 24 G C -0.028 174.779 174.900 -0.155 0.000 1.000 24 G CA -0.349 44.709 45.100 -0.069 0.000 0.693 24 G HN 0.334 nan 8.290 nan 0.000 0.480 25 Q N -0.274 119.452 119.800 -0.122 0.000 2.226 25 Q HA 0.672 5.122 4.340 0.183 0.000 0.256 25 Q C -0.438 175.473 176.000 -0.149 0.000 0.962 25 Q CA -0.880 54.836 55.803 -0.144 0.000 0.887 25 Q CB 1.284 30.021 28.738 -0.002 0.000 1.282 25 Q HN 0.186 nan 8.270 nan 0.000 0.449 26 F N 1.374 121.382 119.950 0.097 0.000 2.444 26 F HA 0.306 4.943 4.527 0.183 0.000 0.331 26 F C 0.515 176.334 175.800 0.033 0.000 1.167 26 F CA 0.148 58.188 58.000 0.068 0.000 1.262 26 F CB 0.490 39.530 39.000 0.065 0.000 1.196 26 F HN 0.235 nan 8.300 nan 0.000 0.583 27 K N 1.580 122.108 120.400 0.213 0.000 2.610 27 K HA 0.173 4.603 4.320 0.183 0.000 0.274 27 K C -2.130 174.509 176.600 0.064 0.000 1.049 27 K CA -0.672 55.680 56.287 0.109 0.000 0.945 27 K CB 0.787 33.338 32.500 0.085 0.000 1.313 27 K HN 0.563 nan 8.250 nan 0.000 0.463 28 D N 4.658 125.068 120.400 0.017 0.000 2.401 28 D HA 0.205 4.954 4.640 0.183 0.000 0.254 28 D C 0.211 176.510 176.300 -0.001 0.000 1.192 28 D CA 0.466 54.459 54.000 -0.012 0.000 0.885 28 D CB 0.369 41.144 40.800 -0.042 0.000 1.147 28 D HN 0.443 nan 8.370 nan 0.000 0.478 29 I N -1.590 118.991 120.570 0.018 0.000 3.264 29 I HA 0.738 5.018 4.170 0.183 0.000 0.315 29 I C -0.685 175.396 176.117 -0.060 0.000 1.154 29 I CA -1.091 60.206 61.300 -0.005 0.000 0.962 29 I CB 2.295 40.334 38.000 0.064 0.000 1.265 29 I HN 0.218 nan 8.210 nan 0.000 0.463 30 S N 1.475 117.074 115.700 -0.168 0.000 2.569 30 S HA 0.449 5.029 4.470 0.183 0.000 0.280 30 S C 0.101 174.416 174.600 -0.474 0.000 1.111 30 S CA -0.749 57.212 58.200 -0.398 0.000 0.887 30 S CB 1.958 64.987 63.200 -0.285 0.000 1.095 30 S HN 0.831 nan 8.310 nan 0.000 0.476 31 L N 1.940 122.603 121.223 -0.932 0.000 2.191 31 L HA 0.027 4.476 4.340 0.183 0.000 0.212 31 L C 2.173 178.923 176.870 -0.200 0.000 1.103 31 L CA 1.844 56.329 54.840 -0.591 0.000 0.769 31 L CB -1.292 40.302 42.059 -0.775 0.000 0.908 31 L HN 0.832 nan 8.230 nan 0.000 0.438 32 S N -0.128 115.434 115.700 -0.231 0.000 2.383 32 S HA -0.194 4.386 4.470 0.183 0.000 0.229 32 S C 1.406 175.918 174.600 -0.147 0.000 1.030 32 S CA 1.438 59.549 58.200 -0.148 0.000 1.002 32 S CB -0.435 62.677 63.200 -0.147 0.000 0.829 32 S HN 0.584 nan 8.310 nan 0.000 0.467 33 D N -0.100 120.157 120.400 -0.238 0.000 2.311 33 D HA -0.098 4.652 4.640 0.183 0.000 0.212 33 D C 0.736 176.733 176.300 -0.506 0.000 0.972 33 D CA 1.040 54.799 54.000 -0.401 0.000 0.887 33 D CB -0.194 40.269 40.800 -0.563 0.000 0.915 33 D HN 0.585 nan 8.370 nan 0.000 0.497 34 Y N -0.251 120.001 120.300 -0.079 0.000 2.467 34 Y HA 0.201 4.867 4.550 0.193 0.000 0.250 34 Y C 0.737 176.618 175.900 -0.032 0.000 1.155 34 Y CA -0.678 57.400 58.100 -0.037 0.000 1.249 34 Y CB 0.223 38.669 38.460 -0.024 0.000 1.146 34 Y HN -0.322 nan 8.280 nan 0.000 0.524 35 K N 1.017 121.440 120.400 0.039 0.000 2.473 35 K HA 0.165 4.595 4.320 0.183 0.000 0.277 35 K C 1.095 177.705 176.600 0.016 0.000 1.052 35 K CA 1.602 57.891 56.287 0.005 0.000 1.114 35 K CB -0.413 32.067 32.500 -0.033 0.000 0.869 35 K HN 0.531 nan 8.250 nan 0.000 0.481 36 G N 3.010 111.827 108.800 0.028 0.000 2.231 36 G HA2 -0.212 3.858 3.960 0.183 0.000 0.206 36 G HA3 -0.212 3.858 3.960 0.183 0.000 0.206 36 G C -0.443 174.515 174.900 0.097 0.000 0.996 36 G CA -0.081 45.048 45.100 0.050 0.000 0.645 36 G HN 0.527 nan 8.290 nan 0.000 0.498 37 K N -0.334 120.140 120.400 0.123 0.000 2.375 37 K HA 0.580 5.010 4.320 0.183 0.000 0.249 37 K C -0.991 175.720 176.600 0.186 0.000 0.942 37 K CA -1.038 55.364 56.287 0.191 0.000 0.806 37 K CB 1.821 34.450 32.500 0.215 0.000 1.227 37 K HN 0.038 nan 8.250 nan 0.000 0.430 38 Y N 1.060 121.438 120.300 0.130 0.000 2.526 38 Y HA 0.057 4.717 4.550 0.183 0.000 0.330 38 Y C 0.170 176.154 175.900 0.140 0.000 1.156 38 Y CA 0.109 58.292 58.100 0.139 0.000 1.419 38 Y CB 0.663 39.224 38.460 0.168 0.000 1.250 38 Y HN 0.140 nan 8.280 nan 0.000 0.540 39 V N 5.353 125.389 119.914 0.203 0.000 2.417 39 V HA 0.308 4.538 4.120 0.183 0.000 0.291 39 V C -0.584 175.641 176.094 0.220 0.000 1.024 39 V CA -1.049 61.340 62.300 0.147 0.000 0.861 39 V CB 1.595 33.448 31.823 0.050 0.000 0.985 39 V HN 0.414 nan 8.190 nan 0.000 0.436 40 V N 5.895 125.926 119.914 0.195 0.000 2.364 40 V HA 0.385 4.615 4.120 0.183 0.000 0.272 40 V C -0.522 175.702 176.094 0.216 0.000 1.036 40 V CA -0.302 62.122 62.300 0.207 0.000 0.880 40 V CB 0.973 32.862 31.823 0.109 0.000 0.991 40 V HN 0.693 nan 8.190 nan 0.000 0.460 41 F N 8.410 128.411 119.950 0.085 0.000 2.449 41 F HA 0.781 5.416 4.527 0.181 0.000 0.342 41 F C -0.765 175.041 175.800 0.011 0.000 1.127 41 F CA -1.764 56.216 58.000 -0.033 0.000 0.975 41 F CB 1.285 40.225 39.000 -0.100 0.000 1.146 41 F HN 0.457 nan 8.300 nan 0.000 0.444 42 F N 5.172 124.625 119.950 -0.829 0.000 2.556 42 F HA 0.747 5.417 4.527 0.239 0.000 0.314 42 F C -2.017 173.302 175.800 -0.803 0.000 1.106 42 F CA -1.482 56.100 58.000 -0.696 0.000 0.911 42 F CB 0.930 39.623 39.000 -0.512 0.000 1.190 42 F HN 0.261 nan 8.300 nan 0.000 0.448 43 F N 3.079 122.766 119.950 -0.438 0.000 2.378 43 F HA 0.610 5.246 4.527 0.182 0.000 0.325 43 F C -0.437 175.320 175.800 -0.071 0.000 1.097 43 F CA -0.597 57.157 58.000 -0.409 0.000 1.079 43 F CB 1.438 40.285 39.000 -0.255 0.000 1.240 43 F HN 0.630 nan 8.300 nan 0.000 0.519 44 Y N 0.002 120.334 120.300 0.054 0.000 2.552 44 Y HA 0.438 5.096 4.550 0.179 0.000 0.337 44 Y C -2.626 173.318 175.900 0.073 0.000 1.094 44 Y CA -2.678 55.485 58.100 0.104 0.000 1.028 44 Y CB 0.739 39.275 38.460 0.127 0.000 1.321 44 Y HN 0.208 nan 8.280 nan 0.000 0.456 45 P HA -0.040 nan 4.420 nan 0.000 0.215 45 P C -0.375 176.933 177.300 0.013 0.000 1.157 45 P CA 1.412 64.541 63.100 0.047 0.000 0.863 45 P CB 1.125 32.868 31.700 0.072 0.000 0.787 46 L N -2.501 118.802 121.223 0.133 0.000 2.568 46 L HA 0.277 4.727 4.340 0.183 0.000 0.257 46 L C 0.551 177.404 176.870 -0.029 0.000 1.024 46 L CA -0.484 54.381 54.840 0.042 0.000 0.854 46 L CB 2.107 44.162 42.059 -0.006 0.000 1.460 46 L HN -0.436 nan 8.230 nan 0.000 0.409 47 D N 0.076 120.337 120.400 -0.232 0.000 2.216 47 D HA 0.110 4.860 4.640 0.183 0.000 0.208 47 D C 0.193 175.405 176.300 -1.813 0.000 0.960 47 D CA 1.509 54.937 54.000 -0.954 0.000 0.861 47 D CB 0.268 40.882 40.800 -0.310 0.000 0.985 47 D HN 0.233 nan 8.370 nan 0.000 0.493 48 F N 1.335 120.857 119.950 -0.714 0.000 2.578 48 F HA 0.244 4.884 4.527 0.188 0.000 0.314 48 F C 0.356 176.114 175.800 -0.070 0.000 1.225 48 F CA -0.582 57.133 58.000 -0.474 0.000 1.215 48 F CB 0.049 38.913 39.000 -0.226 0.000 1.448 48 F HN -0.350 nan 8.300 nan 0.000 0.548 49 T N -0.351 114.186 114.554 -0.030 0.000 2.903 49 T HA -0.048 4.412 4.350 0.183 0.000 0.314 49 T C 0.827 175.808 174.700 0.469 0.000 1.078 49 T CA -0.129 62.085 62.100 0.191 0.000 1.114 49 T CB 0.855 69.825 68.868 0.169 0.000 0.987 49 T HN 0.141 nan 8.240 nan 0.000 0.548 50 F N 0.223 120.215 119.950 0.069 0.000 2.797 50 F HA 0.213 4.849 4.527 0.181 0.000 0.302 50 F C 0.952 176.800 175.800 0.080 0.000 1.130 50 F CA -0.944 57.102 58.000 0.078 0.000 1.387 50 F CB -0.490 38.546 39.000 0.060 0.000 1.107 50 F HN 0.223 nan 8.300 nan 0.000 0.577 51 V N 1.304 121.372 119.914 0.257 0.000 2.614 51 V HA -0.015 4.215 4.120 0.183 0.000 0.291 51 V C 0.614 176.801 176.094 0.155 0.000 1.049 51 V CA -1.566 60.838 62.300 0.173 0.000 1.038 51 V CB 0.473 32.388 31.823 0.153 0.000 0.980 51 V HN 0.384 nan 8.190 nan 0.000 0.481 52 C N 6.133 125.494 119.300 0.102 0.000 2.638 52 C HA 0.256 4.826 4.460 0.183 0.000 0.410 52 C C -0.454 174.578 174.990 0.069 0.000 1.404 52 C CA -1.186 57.874 59.018 0.070 0.000 1.651 52 C CB -0.424 27.336 27.740 0.034 0.000 2.495 52 C HN 0.814 nan 8.230 nan 0.000 0.606 53 P HA -0.012 nan 4.420 nan 0.000 0.258 53 P C 1.485 178.767 177.300 -0.029 0.000 1.319 53 P CA 0.811 63.928 63.100 0.028 0.000 0.785 53 P CB -0.250 31.396 31.700 -0.090 0.000 1.252 54 T N 0.325 114.871 114.554 -0.013 0.000 2.736 54 T HA -0.286 4.173 4.350 0.183 0.000 0.265 54 T C 1.688 176.382 174.700 -0.010 0.000 1.031 54 T CA 2.218 64.305 62.100 -0.022 0.000 1.155 54 T CB -0.411 68.451 68.868 -0.011 0.000 0.849 54 T HN 0.334 nan 8.240 nan 0.000 0.471 55 E N -0.300 119.917 120.200 0.029 0.000 2.033 55 E HA -0.148 4.312 4.350 0.183 0.000 0.199 55 E C 2.186 178.868 176.600 0.136 0.000 1.011 55 E CA 1.989 58.440 56.400 0.085 0.000 0.815 55 E CB -0.317 29.451 29.700 0.114 0.000 0.755 55 E HN 0.728 nan 8.360 nan 0.000 0.451 56 I N 1.214 121.815 120.570 0.051 0.000 2.252 56 I HA -0.249 4.030 4.170 0.183 0.000 0.245 56 I C 2.408 178.535 176.117 0.017 0.000 1.102 56 I CA 0.677 62.007 61.300 0.050 0.000 1.385 56 I CB -0.349 37.557 38.000 -0.157 0.000 1.064 56 I HN 0.227 nan 8.210 nan 0.000 0.414 57 I N 1.455 121.978 120.570 -0.079 0.000 2.315 57 I HA -0.324 3.956 4.170 0.183 0.000 0.251 57 I C 2.784 178.873 176.117 -0.046 0.000 1.125 57 I CA 1.724 62.970 61.300 -0.090 0.000 1.392 57 I CB -1.088 36.846 38.000 -0.110 0.000 1.065 57 I HN 0.262 nan 8.210 nan 0.000 0.424 58 A N 0.499 123.297 122.820 -0.037 0.000 1.929 58 A HA -0.128 4.302 4.320 0.183 0.000 0.216 58 A C 2.059 179.548 177.584 -0.158 0.000 1.176 58 A CA 1.088 53.056 52.037 -0.116 0.000 0.628 58 A CB -0.721 18.167 19.000 -0.186 0.000 0.816 58 A HN 0.295 nan 8.150 nan 0.000 0.444 59 F N -0.107 119.769 119.950 -0.122 0.000 2.234 59 F HA -0.065 4.578 4.527 0.194 0.000 0.296 59 F C 2.929 178.687 175.800 -0.069 0.000 1.089 59 F CA 1.387 59.305 58.000 -0.137 0.000 1.343 59 F CB -0.236 38.564 39.000 -0.333 0.000 1.040 59 F HN 0.287 nan 8.300 nan 0.000 0.498 60 S N -0.190 115.574 115.700 0.107 0.000 2.368 60 S HA -0.178 4.402 4.470 0.183 0.000 0.224 60 S C 1.908 176.524 174.600 0.026 0.000 1.029 60 S CA 1.673 59.901 58.200 0.047 0.000 0.988 60 S CB -0.401 62.795 63.200 -0.006 0.000 0.838 60 S HN 0.233 nan 8.310 nan 0.000 0.462 61 D N 1.149 121.549 120.400 0.000 0.000 2.117 61 D HA -0.014 4.736 4.640 0.183 0.000 0.197 61 D C 1.604 177.911 176.300 0.012 0.000 0.987 61 D CA 0.972 54.965 54.000 -0.011 0.000 0.829 61 D CB -0.176 40.602 40.800 -0.037 0.000 0.961 61 D HN 0.439 nan 8.370 nan 0.000 0.460 62 R N 0.463 120.980 120.500 0.029 0.000 2.568 62 R HA 0.356 4.805 4.340 0.183 0.000 0.288 62 R C 1.433 177.847 176.300 0.190 0.000 1.077 62 R CA -0.021 56.118 56.100 0.065 0.000 1.102 62 R CB 0.398 30.710 30.300 0.019 0.000 1.278 62 R HN 0.009 nan 8.270 nan 0.000 0.560 63 A N 1.545 124.465 122.820 0.167 0.000 1.986 63 A HA -0.235 4.194 4.320 0.183 0.000 0.220 63 A C 1.707 179.419 177.584 0.214 0.000 1.171 63 A CA 1.492 53.658 52.037 0.214 0.000 0.640 63 A CB -0.046 19.026 19.000 0.121 0.000 0.811 63 A HN 0.313 nan 8.150 nan 0.000 0.451 64 E N 0.577 120.852 120.200 0.125 0.000 2.110 64 E HA -0.175 4.285 4.350 0.183 0.000 0.193 64 E C 1.803 178.440 176.600 0.063 0.000 0.988 64 E CA 1.363 57.812 56.400 0.082 0.000 0.804 64 E CB -0.295 29.430 29.700 0.041 0.000 0.745 64 E HN 0.756 nan 8.360 nan 0.000 0.458 65 E N 0.052 120.273 120.200 0.036 0.000 2.110 65 E HA -0.159 4.301 4.350 0.183 0.000 0.193 65 E C 1.792 178.303 176.600 -0.148 0.000 0.988 65 E CA 0.927 57.270 56.400 -0.094 0.000 0.804 65 E CB -0.244 29.339 29.700 -0.195 0.000 0.745 65 E HN 0.313 nan 8.360 nan 0.000 0.458 66 F N 1.338 121.306 119.950 0.029 0.000 2.187 66 F HA -0.052 4.441 4.527 -0.056 0.000 0.295 66 F C 2.434 178.271 175.800 0.062 0.000 1.091 66 F CA 0.620 58.654 58.000 0.057 0.000 1.308 66 F CB -0.027 39.025 39.000 0.087 0.000 1.030 66 F HN -0.205 nan 8.300 nan 0.000 0.487 67 K N 0.771 121.310 120.400 0.232 0.000 2.059 67 K HA -0.228 4.202 4.320 0.183 0.000 0.212 67 K C 1.921 178.581 176.600 0.099 0.000 1.050 67 K CA 1.413 57.789 56.287 0.148 0.000 0.927 67 K CB -0.509 32.059 32.500 0.114 0.000 0.714 67 K HN 0.011 nan 8.250 nan 0.000 0.447 68 K N 0.585 121.021 120.400 0.060 0.000 2.515 68 K HA 0.023 4.453 4.320 0.183 0.000 0.196 68 K C 1.118 177.731 176.600 0.022 0.000 1.038 68 K CA 0.557 56.861 56.287 0.027 0.000 0.967 68 K CB 0.045 32.542 32.500 -0.004 0.000 0.780 68 K HN 0.123 nan 8.250 nan 0.000 0.483 69 L N -0.215 121.033 121.223 0.042 0.000 3.168 69 L HA 0.213 4.663 4.340 0.183 0.000 0.277 69 L C -0.117 176.809 176.870 0.094 0.000 1.245 69 L CA -0.375 54.487 54.840 0.036 0.000 1.035 69 L CB -0.080 41.971 42.059 -0.012 0.000 1.399 69 L HN 0.188 nan 8.230 nan 0.000 0.580 70 N N 1.428 120.199 118.700 0.117 0.000 2.714 70 N HA -0.158 4.692 4.740 0.183 0.000 0.253 70 N C -0.680 174.956 175.510 0.209 0.000 1.024 70 N CA 0.674 53.812 53.050 0.147 0.000 0.726 70 N CB -0.271 38.296 38.487 0.134 0.000 0.908 70 N HN 0.309 nan 8.380 nan 0.000 0.542 71 S N 0.461 116.298 115.700 0.229 0.000 2.569 71 S HA 0.471 5.051 4.470 0.183 0.000 0.280 71 S C -0.710 174.029 174.600 0.232 0.000 1.111 71 S CA -0.624 57.747 58.200 0.286 0.000 0.887 71 S CB 2.760 66.195 63.200 0.392 0.000 1.095 71 S HN 0.384 nan 8.310 nan 0.000 0.476 72 Q N 1.923 121.817 119.800 0.157 0.000 2.290 72 Q HA 0.535 4.984 4.340 0.183 0.000 0.269 72 Q C -1.756 174.207 176.000 -0.061 0.000 1.016 72 Q CA -0.472 55.348 55.803 0.028 0.000 0.754 72 Q CB 1.262 29.958 28.738 -0.071 0.000 1.247 72 Q HN 0.444 nan 8.270 nan 0.000 0.451 73 V N 6.199 126.054 119.914 -0.098 0.000 2.432 73 V HA 0.424 4.654 4.120 0.183 0.000 0.271 73 V C 0.038 176.101 176.094 -0.052 0.000 1.046 73 V CA -0.130 62.090 62.300 -0.133 0.000 0.945 73 V CB 0.585 32.249 31.823 -0.266 0.000 0.992 73 V HN 0.735 nan 8.190 nan 0.000 0.471 74 I N 4.061 124.629 120.570 -0.003 0.000 2.465 74 I HA 0.669 4.949 4.170 0.183 0.000 0.291 74 I C 0.713 176.738 176.117 -0.155 0.000 1.014 74 I CA -0.232 61.062 61.300 -0.011 0.000 1.093 74 I CB 1.979 40.006 38.000 0.044 0.000 1.267 74 I HN 0.686 nan 8.210 nan 0.000 0.431 75 G N 3.747 112.324 108.800 -0.371 0.000 2.509 75 G HA2 0.888 4.958 3.960 0.183 0.000 0.328 75 G HA3 0.888 4.958 3.960 0.183 0.000 0.328 75 G C -1.336 173.192 174.900 -0.620 0.000 1.194 75 G CA -0.631 43.831 45.100 -1.063 0.000 0.967 75 G HN 0.838 nan 8.290 nan 0.000 0.488 76 A N -0.432 121.925 122.820 -0.772 0.000 2.594 76 A HA 0.843 5.273 4.320 0.183 0.000 0.296 76 A C -0.290 176.819 177.584 -0.791 0.000 1.061 76 A CA 0.175 51.852 52.037 -0.600 0.000 0.689 76 A CB 1.379 19.914 19.000 -0.774 0.000 1.280 76 A HN 2.121 nan 8.150 nan 0.000 0.406 77 S N -0.361 115.040 115.700 -0.499 0.000 2.705 77 S HA 0.603 5.182 4.470 0.183 0.000 0.280 77 S C 0.741 175.269 174.600 -0.121 0.000 1.174 77 S CA 0.100 58.013 58.200 -0.478 0.000 0.823 77 S CB 0.815 63.549 63.200 -0.776 0.000 1.162 77 S HN 2.053 nan 8.310 nan 0.000 0.487 78 V N -1.520 118.336 119.914 -0.096 0.000 3.217 78 V HA 0.219 4.449 4.120 0.183 0.000 0.264 78 V C 0.366 176.445 176.094 -0.026 0.000 1.135 78 V CA 0.889 63.160 62.300 -0.048 0.000 1.142 78 V CB -1.175 30.611 31.823 -0.062 0.000 0.754 78 V HN 0.719 nan 8.190 nan 0.000 0.484 79 D N 1.878 122.290 120.400 0.021 0.000 2.358 79 D HA 0.309 5.059 4.640 0.183 0.000 0.244 79 D C 0.706 176.958 176.300 -0.080 0.000 1.163 79 D CA 0.850 54.874 54.000 0.040 0.000 0.945 79 D CB 1.622 42.506 40.800 0.140 0.000 1.152 79 D HN 0.614 nan 8.370 nan 0.000 0.451 80 S N -0.124 115.525 115.700 -0.084 0.000 2.600 80 S HA 0.018 4.598 4.470 0.183 0.000 0.265 80 S C 1.287 175.680 174.600 -0.345 0.000 1.325 80 S CA 0.011 58.101 58.200 -0.183 0.000 1.002 80 S CB 0.317 63.424 63.200 -0.154 0.000 0.921 80 S HN 0.595 nan 8.310 nan 0.000 0.554 81 H N -0.161 118.674 119.070 -0.392 0.000 2.521 81 H HA 0.124 4.789 4.556 0.182 0.000 0.286 81 H C 1.214 176.620 175.328 0.130 0.000 1.034 81 H CA 1.175 57.078 56.048 -0.240 0.000 1.278 81 H CB -0.562 29.124 29.762 -0.127 0.000 1.386 81 H HN 0.588 nan 8.280 nan 0.000 0.567 82 F N 1.524 121.403 119.950 -0.117 0.000 2.234 82 F HA -0.046 4.591 4.527 0.184 0.000 0.296 82 F C 2.399 178.304 175.800 0.175 0.000 1.089 82 F CA 0.268 58.311 58.000 0.071 0.000 1.343 82 F CB 0.101 39.050 39.000 -0.084 0.000 1.040 82 F HN 0.147 nan 8.300 nan 0.000 0.498 83 E N 0.089 120.482 120.200 0.321 0.000 2.058 83 E HA -0.218 4.241 4.350 0.183 0.000 0.194 83 E C 1.945 178.908 176.600 0.605 0.000 0.997 83 E CA 1.486 58.141 56.400 0.425 0.000 0.801 83 E CB -0.504 29.401 29.700 0.342 0.000 0.746 83 E HN 0.479 nan 8.360 nan 0.000 0.450 84 H N 1.190 120.474 119.070 0.356 0.000 2.254 84 H HA -0.107 4.560 4.556 0.186 0.000 0.294 84 H C 2.395 177.911 175.328 0.313 0.000 1.071 84 H CA 1.034 57.294 56.048 0.353 0.000 1.228 84 H CB -1.021 28.912 29.762 0.284 0.000 1.358 84 H HN 0.060 nan 8.280 nan 0.000 0.495 85 L N -0.267 121.188 121.223 0.386 0.000 2.113 85 L HA -0.396 4.054 4.340 0.183 0.000 0.237 85 L C 2.471 179.509 176.870 0.281 0.000 1.113 85 L CA 2.008 56.996 54.840 0.246 0.000 0.837 85 L CB -0.684 41.535 42.059 0.266 0.000 0.929 85 L HN 0.429 nan 8.230 nan 0.000 0.449 86 A N -2.143 120.909 122.820 0.387 0.000 1.969 86 A HA -0.261 4.169 4.320 0.183 0.000 0.218 86 A C 1.836 179.767 177.584 0.577 0.000 1.169 86 A CA 1.463 53.754 52.037 0.423 0.000 0.635 86 A CB -0.827 18.425 19.000 0.420 0.000 0.810 86 A HN 0.713 nan 8.150 nan 0.000 0.445 87 W N 0.408 121.892 121.300 0.307 0.000 2.409 87 W HA -0.063 4.707 4.660 0.183 0.000 0.299 87 W C 2.096 178.592 176.519 -0.038 0.000 1.203 87 W CA 1.336 58.648 57.345 -0.054 0.000 1.298 87 W CB -0.607 28.616 29.460 -0.395 0.000 1.127 87 W HN 0.114 nan 8.180 nan 0.000 0.528 88 V N 0.966 120.930 119.914 0.084 0.000 2.490 88 V HA -0.289 3.941 4.120 0.183 0.000 0.250 88 V C 1.266 177.363 176.094 0.005 0.000 1.061 88 V CA 2.162 64.434 62.300 -0.045 0.000 1.064 88 V CB -0.933 30.882 31.823 -0.014 0.000 0.670 88 V HN 0.197 nan 8.190 nan 0.000 0.461 89 N N -0.847 117.911 118.700 0.096 0.000 2.370 89 N HA 0.016 4.866 4.740 0.183 0.000 0.198 89 N C -0.077 175.500 175.510 0.112 0.000 1.156 89 N CA 0.020 53.125 53.050 0.092 0.000 0.839 89 N CB 0.259 38.809 38.487 0.105 0.000 0.989 89 N HN 0.350 nan 8.380 nan 0.000 0.468 90 T N 2.080 116.714 114.554 0.133 0.000 2.770 90 T HA 0.269 4.729 4.350 0.183 0.000 0.297 90 T C -2.570 172.156 174.700 0.044 0.000 0.997 90 T CA -1.619 60.566 62.100 0.143 0.000 0.949 90 T CB 1.633 70.683 68.868 0.303 0.000 0.941 90 T HN -0.150 nan 8.240 nan 0.000 0.457 91 P HA 0.029 nan 4.420 nan 0.000 0.261 91 P C 0.937 178.224 177.300 -0.023 0.000 1.173 91 P CA -0.016 63.078 63.100 -0.009 0.000 0.760 91 P CB 0.636 32.338 31.700 0.004 0.000 0.783 92 K N 3.149 123.512 120.400 -0.061 0.000 2.030 92 K HA -0.291 4.139 4.320 0.183 0.000 0.222 92 K C 1.687 178.268 176.600 -0.032 0.000 1.056 92 K CA 2.072 58.315 56.287 -0.073 0.000 0.957 92 K CB -0.387 32.064 32.500 -0.080 0.000 0.727 92 K HN 0.426 nan 8.250 nan 0.000 0.452 93 K N 0.931 121.318 120.400 -0.022 0.000 2.127 93 K HA -0.222 4.208 4.320 0.183 0.000 0.208 93 K C 1.930 178.532 176.600 0.003 0.000 1.047 93 K CA 1.566 57.847 56.287 -0.010 0.000 0.927 93 K CB -0.084 32.411 32.500 -0.009 0.000 0.716 93 K HN 0.259 nan 8.250 nan 0.000 0.450 94 Q N -0.452 119.358 119.800 0.017 0.000 2.373 94 Q HA 0.059 4.509 4.340 0.183 0.000 0.206 94 Q C -0.093 175.945 176.000 0.062 0.000 0.942 94 Q CA 0.222 56.047 55.803 0.038 0.000 0.953 94 Q CB 0.608 29.379 28.738 0.055 0.000 1.022 94 Q HN 0.458 nan 8.270 nan 0.000 0.502 95 G N -0.154 108.675 108.800 0.048 0.000 2.546 95 G HA2 -0.095 3.975 3.960 0.183 0.000 0.285 95 G HA3 -0.095 3.975 3.960 0.183 0.000 0.285 95 G C -0.063 174.942 174.900 0.175 0.000 1.105 95 G CA -0.170 44.980 45.100 0.083 0.000 1.189 95 G HN 0.514 nan 8.290 nan 0.000 0.534 96 G N -1.482 107.354 108.800 0.060 0.000 2.782 96 G HA2 0.681 4.751 3.960 0.183 0.000 0.304 96 G HA3 0.681 4.751 3.960 0.183 0.000 0.304 96 G C 0.690 175.310 174.900 -0.467 0.000 1.315 96 G CA -0.224 44.825 45.100 -0.084 0.000 0.791 96 G HN 0.575 nan 8.290 nan 0.000 0.519 97 L N 0.270 121.025 121.223 -0.781 0.000 2.253 97 L HA 0.372 4.822 4.340 0.183 0.000 0.205 97 L C 1.757 178.415 176.870 -0.354 0.000 1.078 97 L CA 1.211 55.622 54.840 -0.715 0.000 0.805 97 L CB -0.440 41.068 42.059 -0.919 0.000 0.963 97 L HN 1.157 nan 8.230 nan 0.000 0.459 98 G N 0.316 108.973 108.800 -0.239 0.000 2.750 98 G HA2 -0.216 3.854 3.960 0.183 0.000 0.228 98 G HA3 -0.216 3.854 3.960 0.183 0.000 0.228 98 G C -2.570 172.256 174.900 -0.123 0.000 1.367 98 G CA -0.728 44.292 45.100 -0.133 0.000 0.871 98 G HN 0.088 nan 8.290 nan 0.000 0.560 99 P HA 0.291 nan 4.420 nan 0.000 0.264 99 P C -0.188 177.068 177.300 -0.074 0.000 1.193 99 P CA 0.402 63.465 63.100 -0.061 0.000 0.763 99 P CB 0.570 32.248 31.700 -0.037 0.000 0.810 100 M N 3.489 123.049 119.600 -0.066 0.000 2.364 100 M HA 0.208 4.798 4.480 0.183 0.000 0.334 100 M C 0.967 177.253 176.300 -0.023 0.000 1.107 100 M CA -0.487 54.775 55.300 -0.064 0.000 0.988 100 M CB 1.483 34.033 32.600 -0.083 0.000 1.673 100 M HN 0.197 nan 8.290 nan 0.000 0.441 101 N N 2.234 120.929 118.700 -0.008 0.000 2.336 101 N HA 0.165 5.014 4.740 0.183 0.000 0.189 101 N C -0.312 175.217 175.510 0.031 0.000 1.113 101 N CA 0.324 53.385 53.050 0.017 0.000 0.858 101 N CB 0.175 38.678 38.487 0.028 0.000 0.970 101 N HN 0.589 nan 8.380 nan 0.000 0.471 102 I N -2.453 118.132 120.570 0.025 0.000 2.582 102 I HA 0.518 4.798 4.170 0.183 0.000 0.292 102 I C -2.723 173.411 176.117 0.028 0.000 1.066 102 I CA -2.734 58.585 61.300 0.033 0.000 1.053 102 I CB 2.114 40.141 38.000 0.045 0.000 1.241 102 I HN -0.287 nan 8.210 nan 0.000 0.421 103 P HA 0.117 nan 4.420 nan 0.000 0.267 103 P C -1.039 176.286 177.300 0.042 0.000 1.201 103 P CA 0.170 63.306 63.100 0.059 0.000 0.775 103 P CB 0.607 32.358 31.700 0.085 0.000 0.854 104 L N 2.027 123.302 121.223 0.087 0.000 2.343 104 L HA 0.316 4.766 4.340 0.183 0.000 0.278 104 L C 0.145 177.146 176.870 0.218 0.000 0.996 104 L CA -1.220 53.678 54.840 0.096 0.000 0.831 104 L CB 1.919 44.010 42.059 0.053 0.000 1.232 104 L HN 0.077 nan 8.230 nan 0.000 0.413 105 V N 1.985 121.973 119.914 0.124 0.000 2.715 105 V HA 0.160 4.390 4.120 0.183 0.000 0.299 105 V C 0.592 176.785 176.094 0.164 0.000 1.054 105 V CA 0.068 62.443 62.300 0.126 0.000 1.077 105 V CB 1.607 33.453 31.823 0.039 0.000 0.972 105 V HN 0.839 nan 8.190 nan 0.000 0.484 106 S N 2.127 117.871 115.700 0.073 0.000 2.472 106 S HA 0.512 5.092 4.470 0.183 0.000 0.303 106 S C -0.627 173.959 174.600 -0.023 0.000 1.099 106 S CA -0.601 57.581 58.200 -0.030 0.000 1.077 106 S CB 1.370 64.457 63.200 -0.189 0.000 1.031 106 S HN 0.889 nan 8.310 nan 0.000 0.487 107 D N 3.892 124.279 120.400 -0.022 0.000 2.772 107 D HA 0.388 5.138 4.640 0.183 0.000 0.326 107 D C -1.643 174.650 176.300 -0.012 0.000 1.207 107 D CA -1.626 52.371 54.000 -0.004 0.000 0.777 107 D CB 1.062 41.878 40.800 0.027 0.000 1.169 107 D HN 0.335 nan 8.370 nan 0.000 0.506 108 P HA -0.135 nan 4.420 nan 0.000 0.222 108 P C 0.771 178.061 177.300 -0.016 0.000 1.147 108 P CA 0.736 63.823 63.100 -0.021 0.000 0.790 108 P CB 0.279 31.968 31.700 -0.019 0.000 0.780 109 K N -0.230 120.165 120.400 -0.009 0.000 2.486 109 K HA 0.052 4.481 4.320 0.183 0.000 0.194 109 K C 0.504 177.099 176.600 -0.010 0.000 1.033 109 K CA 0.005 56.288 56.287 -0.007 0.000 1.004 109 K CB -0.056 32.444 32.500 0.001 0.000 0.798 109 K HN -0.068 nan 8.250 nan 0.000 0.495 110 R N -0.505 119.988 120.500 -0.012 0.000 3.951 110 R HA -0.169 4.280 4.340 0.183 0.000 0.352 110 R C 1.154 177.448 176.300 -0.010 0.000 1.178 110 R CA 1.527 57.612 56.100 -0.025 0.000 0.949 110 R CB -3.110 27.163 30.300 -0.045 0.000 1.452 110 R HN 0.549 nan 8.270 nan 0.000 0.540 111 T N -2.633 111.931 114.554 0.017 0.000 3.009 111 T HA 0.200 4.660 4.350 0.183 0.000 0.258 111 T C 2.015 176.762 174.700 0.078 0.000 1.063 111 T CA 0.711 62.831 62.100 0.034 0.000 1.139 111 T CB -0.005 68.884 68.868 0.034 0.000 0.890 111 T HN 0.289 nan 8.240 nan 0.000 0.471 112 I N 2.111 122.747 120.570 0.109 0.000 2.252 112 I HA -0.010 4.270 4.170 0.183 0.000 0.245 112 I C 3.245 179.529 176.117 0.278 0.000 1.102 112 I CA 1.029 62.453 61.300 0.206 0.000 1.385 112 I CB -0.716 37.351 38.000 0.111 0.000 1.064 112 I HN 0.327 nan 8.210 nan 0.000 0.414 113 A N 0.502 123.381 122.820 0.098 0.000 1.873 113 A HA -0.304 4.126 4.320 0.183 0.000 0.218 113 A C 2.307 179.822 177.584 -0.116 0.000 1.193 113 A CA 1.935 53.827 52.037 -0.242 0.000 0.629 113 A CB -0.787 18.055 19.000 -0.264 0.000 0.826 113 A HN 0.462 nan 8.150 nan 0.000 0.447 114 Q N -1.344 118.438 119.800 -0.029 0.000 2.170 114 Q HA -0.189 4.261 4.340 0.183 0.000 0.203 114 Q C 1.399 177.410 176.000 0.018 0.000 0.976 114 Q CA 1.389 57.186 55.803 -0.010 0.000 0.858 114 Q CB -0.106 28.628 28.738 -0.007 0.000 0.907 114 Q HN 0.620 nan 8.270 nan 0.000 0.433 115 D N -1.255 119.184 120.400 0.064 0.000 2.347 115 D HA -0.094 4.656 4.640 0.183 0.000 0.215 115 D C 0.443 176.679 176.300 -0.106 0.000 0.976 115 D CA 0.768 54.777 54.000 0.014 0.000 0.884 115 D CB 0.258 41.106 40.800 0.081 0.000 0.915 115 D HN 0.273 nan 8.370 nan 0.000 0.526 116 Y N -1.049 119.221 120.300 -0.050 0.000 2.444 116 Y HA 0.279 4.940 4.550 0.185 0.000 0.249 116 Y C 1.761 177.666 175.900 0.008 0.000 1.134 116 Y CA 0.406 58.446 58.100 -0.100 0.000 1.261 116 Y CB 0.990 39.354 38.460 -0.160 0.000 1.143 116 Y HN -0.007 nan 8.280 nan 0.000 0.523 117 G N 0.649 109.501 108.800 0.086 0.000 2.143 117 G HA2 -0.284 3.786 3.960 0.183 0.000 0.248 117 G HA3 -0.284 3.786 3.960 0.183 0.000 0.248 117 G C 0.610 175.579 174.900 0.116 0.000 0.991 117 G CA 0.627 45.780 45.100 0.089 0.000 0.689 117 G HN 0.650 nan 8.290 nan 0.000 0.522 118 V N -2.369 117.565 119.914 0.035 0.000 3.176 118 V HA 0.764 4.994 4.120 0.183 0.000 0.332 118 V C 0.558 176.579 176.094 -0.122 0.000 1.414 118 V CA 0.037 62.354 62.300 0.029 0.000 1.133 118 V CB 0.525 32.280 31.823 -0.114 0.000 1.088 118 V HN 0.655 nan 8.190 nan 0.000 0.473 119 L N 2.942 124.084 121.223 -0.135 0.000 2.292 119 L HA 0.553 5.003 4.340 0.183 0.000 0.284 119 L C 0.241 176.980 176.870 -0.218 0.000 1.065 119 L CA -0.293 54.418 54.840 -0.215 0.000 0.806 119 L CB 1.197 43.165 42.059 -0.153 0.000 1.175 119 L HN 0.532 nan 8.230 nan 0.000 0.431 120 K N 4.457 124.595 120.400 -0.437 0.000 2.263 120 K HA 0.628 5.058 4.320 0.183 0.000 0.272 120 K C 0.513 176.987 176.600 -0.210 0.000 1.033 120 K CA -0.059 56.002 56.287 -0.376 0.000 0.884 120 K CB 1.513 33.543 32.500 -0.784 0.000 1.107 120 K HN 0.627 nan 8.250 nan 0.000 0.460 121 A N 4.296 127.057 122.820 -0.099 0.000 1.873 121 A HA -0.294 4.136 4.320 0.183 0.000 0.218 121 A C 1.257 178.799 177.584 -0.070 0.000 1.193 121 A CA 2.249 54.245 52.037 -0.068 0.000 0.629 121 A CB -0.938 18.044 19.000 -0.030 0.000 0.826 121 A HN 0.995 nan 8.150 nan 0.000 0.447 122 D N 0.016 120.381 120.400 -0.059 0.000 2.170 122 D HA -0.204 4.546 4.640 0.183 0.000 0.193 122 D C 1.568 177.828 176.300 -0.066 0.000 1.004 122 D CA 1.734 55.705 54.000 -0.049 0.000 0.860 122 D CB -0.138 40.643 40.800 -0.032 0.000 0.931 122 D HN 0.603 nan 8.370 nan 0.000 0.448 123 E N -1.200 118.939 120.200 -0.102 0.000 2.399 123 E HA 0.180 4.639 4.350 0.183 0.000 0.205 123 E C 1.531 178.067 176.600 -0.106 0.000 0.906 123 E CA 0.691 57.028 56.400 -0.105 0.000 0.998 123 E CB 0.540 30.161 29.700 -0.132 0.000 1.002 123 E HN 0.306 nan 8.360 nan 0.000 0.501 124 G N 2.730 111.457 108.800 -0.122 0.000 2.225 124 G HA2 -0.250 3.820 3.960 0.183 0.000 0.264 124 G HA3 -0.250 3.820 3.960 0.183 0.000 0.264 124 G C 0.267 175.089 174.900 -0.130 0.000 1.060 124 G CA 0.829 45.863 45.100 -0.110 0.000 0.833 124 G HN 0.352 nan 8.290 nan 0.000 0.498 125 I N -3.575 116.883 120.570 -0.187 0.000 3.095 125 I HA 0.835 5.115 4.170 0.183 0.000 0.310 125 I C 0.195 176.135 176.117 -0.295 0.000 1.196 125 I CA -1.117 60.065 61.300 -0.197 0.000 0.985 125 I CB 1.909 39.813 38.000 -0.160 0.000 1.250 125 I HN 0.161 nan 8.210 nan 0.000 0.446 126 S N 1.583 117.135 115.700 -0.247 0.000 2.562 126 S HA 0.573 5.153 4.470 0.183 0.000 0.275 126 S C -0.467 174.010 174.600 -0.204 0.000 1.281 126 S CA -0.568 57.464 58.200 -0.280 0.000 1.045 126 S CB 0.495 63.566 63.200 -0.215 0.000 0.962 126 S HN 0.428 nan 8.310 nan 0.000 0.503 127 F N 1.084 120.985 119.950 -0.082 0.000 2.440 127 F HA 0.246 4.882 4.527 0.180 0.000 0.323 127 F C 1.660 177.479 175.800 0.032 0.000 1.192 127 F CA -0.773 57.216 58.000 -0.017 0.000 1.252 127 F CB 0.673 39.659 39.000 -0.023 0.000 1.214 127 F HN 0.396 nan 8.300 nan 0.000 0.578 128 R N 1.778 122.459 120.500 0.301 0.000 3.206 128 R HA 0.164 4.614 4.340 0.183 0.000 0.209 128 R C 0.075 176.485 176.300 0.183 0.000 1.632 128 R CA -0.240 56.002 56.100 0.237 0.000 1.234 128 R CB -0.847 29.573 30.300 0.199 0.000 1.270 128 R HN 0.696 nan 8.270 nan 0.000 0.665 129 G N 1.674 110.608 108.800 0.224 0.000 2.389 129 G HA2 0.574 4.644 3.960 0.183 0.000 0.328 129 G HA3 0.574 4.644 3.960 0.183 0.000 0.328 129 G C -1.204 173.761 174.900 0.108 0.000 1.133 129 G CA -0.600 44.579 45.100 0.131 0.000 0.891 129 G HN 0.396 nan 8.290 nan 0.000 0.485 130 L N 0.690 121.760 121.223 -0.255 0.000 2.464 130 L HA 0.801 5.251 4.340 0.183 0.000 0.266 130 L C -1.843 174.802 176.870 -0.375 0.000 0.965 130 L CA -0.846 53.904 54.840 -0.151 0.000 0.833 130 L CB 1.737 43.759 42.059 -0.062 0.000 1.296 130 L HN 0.428 nan 8.230 nan 0.000 0.405 131 F N 5.190 125.242 119.950 0.171 0.000 2.547 131 F HA 0.559 5.200 4.527 0.190 0.000 0.316 131 F C -0.275 175.673 175.800 0.247 0.000 1.121 131 F CA -0.491 57.664 58.000 0.258 0.000 0.911 131 F CB 1.993 41.232 39.000 0.399 0.000 1.179 131 F HN 0.184 nan 8.300 nan 0.000 0.443 132 I N 5.030 125.818 120.570 0.364 0.000 2.330 132 I HA 0.423 4.703 4.170 0.183 0.000 0.289 132 I C -0.617 175.628 176.117 0.213 0.000 1.001 132 I CA -0.309 61.176 61.300 0.309 0.000 1.193 132 I CB 0.941 39.135 38.000 0.323 0.000 1.345 132 I HN 0.444 nan 8.210 nan 0.000 0.461 133 I N 5.482 126.156 120.570 0.174 0.000 2.562 133 I HA 0.311 4.591 4.170 0.183 0.000 0.301 133 I C -0.235 175.716 176.117 -0.277 0.000 1.003 133 I CA -0.747 60.556 61.300 0.006 0.000 1.127 133 I CB 1.676 39.715 38.000 0.064 0.000 1.304 133 I HN 0.530 nan 8.210 nan 0.000 0.446 134 D N 2.910 122.994 120.400 -0.527 0.000 2.466 134 D HA 0.066 4.816 4.640 0.183 0.000 0.262 134 D C 0.525 176.452 176.300 -0.621 0.000 1.177 134 D CA -0.525 52.751 54.000 -1.207 0.000 1.035 134 D CB 0.495 40.741 40.800 -0.923 0.000 1.105 134 D HN 0.621 nan 8.370 nan 0.000 0.551 135 D N -0.475 119.611 120.400 -0.524 0.000 2.264 135 D HA -0.185 4.565 4.640 0.183 0.000 0.208 135 D C 0.773 177.024 176.300 -0.083 0.000 0.966 135 D CA 0.773 54.696 54.000 -0.129 0.000 0.864 135 D CB -0.136 40.691 40.800 0.044 0.000 0.933 135 D HN 0.397 nan 8.370 nan 0.000 0.499 136 K N -0.175 120.159 120.400 -0.111 0.000 2.446 136 K HA 0.257 4.687 4.320 0.183 0.000 0.203 136 K C 0.897 177.455 176.600 -0.071 0.000 1.027 136 K CA 0.304 56.553 56.287 -0.063 0.000 1.166 136 K CB 0.568 33.045 32.500 -0.038 0.000 0.869 136 K HN 0.234 nan 8.250 nan 0.000 0.504 137 G N 1.469 110.210 108.800 -0.098 0.000 2.155 137 G HA2 -0.239 3.831 3.960 0.183 0.000 0.257 137 G HA3 -0.239 3.831 3.960 0.183 0.000 0.257 137 G C 0.155 175.022 174.900 -0.055 0.000 0.983 137 G CA -0.158 44.901 45.100 -0.069 0.000 0.676 137 G HN 0.224 nan 8.290 nan 0.000 0.528 138 I N 0.594 121.115 120.570 -0.082 0.000 2.396 138 I HA 0.389 4.669 4.170 0.183 0.000 0.292 138 I C 0.802 176.885 176.117 -0.056 0.000 0.999 138 I CA -1.010 60.258 61.300 -0.053 0.000 1.310 138 I CB 1.366 39.330 38.000 -0.060 0.000 1.404 138 I HN 0.113 nan 8.210 nan 0.000 0.496 139 L N 7.870 129.095 121.223 0.003 0.000 2.410 139 L HA 0.158 4.608 4.340 0.183 0.000 0.273 139 L C 1.131 177.987 176.870 -0.023 0.000 1.152 139 L CA 0.744 55.613 54.840 0.048 0.000 0.855 139 L CB 0.115 42.245 42.059 0.118 0.000 1.129 139 L HN 0.552 nan 8.230 nan 0.000 0.463 140 R N 2.176 122.629 120.500 -0.079 0.000 2.369 140 R HA 0.211 4.661 4.340 0.183 0.000 0.210 140 R C -0.625 175.556 176.300 -0.198 0.000 0.881 140 R CA -0.021 55.897 56.100 -0.305 0.000 1.031 140 R CB 0.582 30.455 30.300 -0.712 0.000 1.184 140 R HN 0.749 nan 8.270 nan 0.000 0.581 141 Q N 0.244 120.064 119.800 0.032 0.000 2.574 141 Q HA 0.344 4.794 4.340 0.183 0.000 0.265 141 Q C -1.913 174.195 176.000 0.181 0.000 0.975 141 Q CA -0.443 55.459 55.803 0.165 0.000 0.923 141 Q CB 0.985 29.909 28.738 0.310 0.000 1.518 141 Q HN 0.048 nan 8.270 nan 0.000 0.401 142 I N 2.540 123.182 120.570 0.120 0.000 2.436 142 I HA 0.705 4.985 4.170 0.183 0.000 0.289 142 I C -0.766 175.283 176.117 -0.113 0.000 1.010 142 I CA -0.643 60.637 61.300 -0.033 0.000 1.098 142 I CB 2.454 40.523 38.000 0.114 0.000 1.266 142 I HN 0.822 nan 8.210 nan 0.000 0.434 143 T N 4.533 118.922 114.554 -0.274 0.000 2.879 143 T HA 0.762 5.222 4.350 0.183 0.000 0.290 143 T C -1.028 173.557 174.700 -0.192 0.000 0.993 143 T CA -0.567 61.439 62.100 -0.156 0.000 0.975 143 T CB 1.381 70.210 68.868 -0.064 0.000 0.981 143 T HN 0.210 nan 8.240 nan 0.000 0.439 144 V N 4.202 124.050 119.914 -0.110 0.000 2.588 144 V HA 0.610 4.839 4.120 0.183 0.000 0.304 144 V C -0.776 175.271 176.094 -0.079 0.000 1.042 144 V CA -0.996 61.258 62.300 -0.078 0.000 0.877 144 V CB 1.928 33.717 31.823 -0.058 0.000 0.996 144 V HN 0.917 nan 8.190 nan 0.000 0.425 145 N N 2.092 120.768 118.700 -0.041 0.000 2.342 145 N HA 0.388 5.238 4.740 0.183 0.000 0.293 145 N C -0.692 174.785 175.510 -0.055 0.000 1.026 145 N CA -0.581 52.446 53.050 -0.038 0.000 0.857 145 N CB 1.623 40.125 38.487 0.026 0.000 1.256 145 N HN 0.744 nan 8.380 nan 0.000 0.484 146 D N 0.842 121.173 120.400 -0.116 0.000 2.419 146 D HA 0.022 4.772 4.640 0.183 0.000 0.236 146 D C 1.394 177.759 176.300 0.108 0.000 1.165 146 D CA 0.022 53.981 54.000 -0.068 0.000 0.882 146 D CB 0.860 41.622 40.800 -0.063 0.000 1.201 146 D HN 0.377 nan 8.370 nan 0.000 0.443 147 L N 3.165 124.525 121.223 0.229 0.000 2.021 147 L HA -0.162 4.288 4.340 0.183 0.000 0.215 147 L C -0.513 176.434 176.870 0.130 0.000 1.074 147 L CA 1.171 56.131 54.840 0.200 0.000 0.760 147 L CB -1.675 40.495 42.059 0.185 0.000 0.889 147 L HN 0.535 nan 8.230 nan 0.000 0.433 148 P HA -0.114 nan 4.420 nan 0.000 0.216 148 P C 0.457 177.799 177.300 0.069 0.000 1.153 148 P CA 1.451 64.597 63.100 0.076 0.000 0.858 148 P CB -0.398 31.336 31.700 0.057 0.000 0.789 149 V N -2.918 117.033 119.914 0.062 0.000 2.539 149 V HA 0.832 5.062 4.120 0.183 0.000 0.292 149 V C 0.405 176.538 176.094 0.066 0.000 1.045 149 V CA -0.567 61.764 62.300 0.052 0.000 0.945 149 V CB 1.083 32.925 31.823 0.032 0.000 0.993 149 V HN 0.104 nan 8.190 nan 0.000 0.464 150 G N 3.706 112.544 108.800 0.063 0.000 2.531 150 G HA2 0.682 4.752 3.960 0.183 0.000 0.313 150 G HA3 0.682 4.752 3.960 0.183 0.000 0.313 150 G C -0.617 174.326 174.900 0.073 0.000 1.238 150 G CA -1.077 44.071 45.100 0.079 0.000 0.994 150 G HN 0.820 nan 8.290 nan 0.000 0.493 151 R N -0.779 119.783 120.500 0.103 0.000 2.604 151 R HA 0.560 5.010 4.340 0.183 0.000 0.287 151 R C 0.039 176.395 176.300 0.093 0.000 0.970 151 R CA -0.463 55.707 56.100 0.117 0.000 0.946 151 R CB 1.775 32.181 30.300 0.176 0.000 1.127 151 R HN 0.495 nan 8.270 nan 0.000 0.473 152 S N 0.994 116.725 115.700 0.050 0.000 2.475 152 S HA 0.129 4.709 4.470 0.183 0.000 0.281 152 S C 1.224 175.770 174.600 -0.090 0.000 1.198 152 S CA -0.730 57.450 58.200 -0.032 0.000 1.063 152 S CB 0.831 64.013 63.200 -0.031 0.000 0.972 152 S HN 0.394 nan 8.310 nan 0.000 0.486 153 V N 4.880 124.607 119.914 -0.312 0.000 2.287 153 V HA -0.149 4.081 4.120 0.183 0.000 0.248 153 V C 2.163 178.164 176.094 -0.154 0.000 1.053 153 V CA 2.170 64.230 62.300 -0.401 0.000 1.027 153 V CB -0.661 30.849 31.823 -0.522 0.000 0.646 153 V HN 0.838 nan 8.190 nan 0.000 0.447 154 D N -0.242 120.074 120.400 -0.141 0.000 2.133 154 D HA -0.244 4.506 4.640 0.183 0.000 0.195 154 D C 2.175 178.433 176.300 -0.071 0.000 0.997 154 D CA 1.953 55.888 54.000 -0.110 0.000 0.840 154 D CB -0.108 40.635 40.800 -0.095 0.000 0.947 154 D HN 0.597 nan 8.370 nan 0.000 0.452 155 E N 0.333 120.512 120.200 -0.036 0.000 2.208 155 E HA -0.094 4.366 4.350 0.183 0.000 0.193 155 E C 1.794 178.422 176.600 0.046 0.000 0.988 155 E CA 1.227 57.624 56.400 -0.004 0.000 0.828 155 E CB -0.071 29.634 29.700 0.008 0.000 0.763 155 E HN 0.103 nan 8.360 nan 0.000 0.478 156 T N 0.958 115.574 114.554 0.104 0.000 2.737 156 T HA -0.072 4.388 4.350 0.183 0.000 0.265 156 T C 1.838 176.642 174.700 0.174 0.000 1.038 156 T CA 1.264 63.502 62.100 0.229 0.000 1.144 156 T CB -0.299 68.834 68.868 0.441 0.000 0.866 156 T HN 0.109 nan 8.240 nan 0.000 0.434 157 L N 0.804 122.028 121.223 0.001 0.000 1.990 157 L HA -0.161 4.289 4.340 0.183 0.000 0.213 157 L C 2.982 179.793 176.870 -0.098 0.000 1.072 157 L CA 1.591 56.314 54.840 -0.195 0.000 0.755 157 L CB -0.595 41.260 42.059 -0.340 0.000 0.889 157 L HN 0.176 nan 8.230 nan 0.000 0.432 158 R N 0.560 121.012 120.500 -0.080 0.000 2.117 158 R HA -0.209 4.241 4.340 0.183 0.000 0.243 158 R C 2.201 178.452 176.300 -0.083 0.000 1.143 158 R CA 1.613 57.661 56.100 -0.086 0.000 0.968 158 R CB -0.295 29.956 30.300 -0.082 0.000 0.863 158 R HN 0.360 nan 8.270 nan 0.000 0.444 159 L N -0.148 121.064 121.223 -0.018 0.000 2.007 159 L HA -0.141 4.309 4.340 0.183 0.000 0.205 159 L C 2.607 179.515 176.870 0.063 0.000 1.073 159 L CA 0.920 55.754 54.840 -0.011 0.000 0.744 159 L CB -0.636 41.522 42.059 0.165 0.000 0.898 159 L HN -0.030 nan 8.230 nan 0.000 0.435 160 V N -0.025 119.999 119.914 0.183 0.000 2.236 160 V HA -0.431 3.799 4.120 0.183 0.000 0.255 160 V C 2.554 178.626 176.094 -0.037 0.000 1.068 160 V CA 2.243 64.624 62.300 0.136 0.000 1.044 160 V CB -0.796 31.107 31.823 0.134 0.000 0.653 160 V HN 0.524 nan 8.190 nan 0.000 0.448 161 Q N -0.681 119.082 119.800 -0.061 0.000 2.135 161 Q HA -0.209 4.241 4.340 0.183 0.000 0.204 161 Q C 2.370 178.356 176.000 -0.024 0.000 0.981 161 Q CA 1.801 57.569 55.803 -0.057 0.000 0.856 161 Q CB -0.404 28.294 28.738 -0.066 0.000 0.902 161 Q HN 0.731 nan 8.270 nan 0.000 0.425 162 A N 0.017 122.770 122.820 -0.111 0.000 1.930 162 A HA -0.113 4.317 4.320 0.183 0.000 0.217 162 A C 1.717 179.238 177.584 -0.105 0.000 1.175 162 A CA 0.915 52.848 52.037 -0.173 0.000 0.627 162 A CB -0.630 18.158 19.000 -0.352 0.000 0.815 162 A HN 0.340 nan 8.150 nan 0.000 0.443 163 F N -0.407 119.577 119.950 0.056 0.000 2.325 163 F HA -0.112 4.514 4.527 0.165 0.000 0.299 163 F C 2.710 178.553 175.800 0.072 0.000 1.090 163 F CA 1.266 59.328 58.000 0.104 0.000 1.392 163 F CB -0.062 39.044 39.000 0.177 0.000 1.053 163 F HN 0.244 nan 8.300 nan 0.000 0.521 164 Q N -0.559 119.296 119.800 0.091 0.000 2.123 164 Q HA -0.166 4.284 4.340 0.183 0.000 0.199 164 Q C 2.018 178.102 176.000 0.140 0.000 0.966 164 Q CA 1.274 57.094 55.803 0.027 0.000 0.845 164 Q CB -0.264 28.402 28.738 -0.118 0.000 0.907 164 Q HN 0.417 nan 8.270 nan 0.000 0.439 165 F N 0.833 120.805 119.950 0.035 0.000 2.095 165 F HA -0.291 4.345 4.527 0.181 0.000 0.298 165 F C 2.560 178.478 175.800 0.195 0.000 1.104 165 F CA 1.968 60.020 58.000 0.087 0.000 1.232 165 F CB -0.381 38.638 39.000 0.032 0.000 0.987 165 F HN 0.111 nan 8.300 nan 0.000 0.475 166 T N -2.741 112.008 114.554 0.325 0.000 2.978 166 T HA -0.090 4.370 4.350 0.183 0.000 0.262 166 T C 1.694 176.517 174.700 0.205 0.000 1.063 166 T CA 1.276 63.523 62.100 0.245 0.000 1.140 166 T CB -0.513 68.486 68.868 0.218 0.000 0.886 166 T HN 0.147 nan 8.240 nan 0.000 0.470 167 D N 1.525 122.054 120.400 0.214 0.000 2.123 167 D HA -0.034 4.716 4.640 0.183 0.000 0.196 167 D C 2.090 178.453 176.300 0.105 0.000 0.992 167 D CA 1.117 55.227 54.000 0.183 0.000 0.833 167 D CB -0.134 40.809 40.800 0.239 0.000 0.954 167 D HN 0.491 nan 8.370 nan 0.000 0.455 168 K N -0.809 119.618 120.400 0.045 0.000 2.432 168 K HA -0.013 4.416 4.320 0.183 0.000 0.196 168 K C 0.203 176.678 176.600 -0.208 0.000 1.038 168 K CA 0.245 56.478 56.287 -0.091 0.000 0.986 168 K CB 0.122 32.513 32.500 -0.181 0.000 0.782 168 K HN 0.310 nan 8.250 nan 0.000 0.485 169 H N -1.334 117.661 119.070 -0.125 0.000 2.495 169 H HA 0.310 4.975 4.556 0.181 0.000 0.350 169 H C 1.137 176.449 175.328 -0.026 0.000 1.202 169 H CA 0.654 56.649 56.048 -0.089 0.000 1.322 169 H CB 1.429 31.136 29.762 -0.092 0.000 1.544 169 H HN 0.176 nan 8.280 nan 0.000 0.565 170 G N 0.650 109.509 108.800 0.099 0.000 2.157 170 G HA2 -0.283 3.787 3.960 0.183 0.000 0.239 170 G HA3 -0.283 3.787 3.960 0.183 0.000 0.239 170 G C 0.649 175.568 174.900 0.032 0.000 0.982 170 G CA 0.210 45.349 45.100 0.065 0.000 0.650 170 G HN 0.641 nan 8.290 nan 0.000 0.527 171 E N 0.078 120.280 120.200 0.004 0.000 2.451 171 E HA 0.354 4.814 4.350 0.183 0.000 0.194 171 E C 1.252 177.846 176.600 -0.010 0.000 1.027 171 E CA 0.258 56.652 56.400 -0.009 0.000 0.914 171 E CB 0.608 30.290 29.700 -0.030 0.000 1.054 171 E HN 0.732 nan 8.360 nan 0.000 0.461 172 V N -1.279 118.639 119.914 0.007 0.000 3.036 172 V HA 0.628 4.858 4.120 0.183 0.000 0.308 172 V C 0.125 176.233 176.094 0.022 0.000 1.070 172 V CA -0.678 61.630 62.300 0.013 0.000 1.056 172 V CB 1.652 33.498 31.823 0.038 0.000 1.084 172 V HN 0.097 nan 8.190 nan 0.000 0.471 173 S N 0.346 116.060 115.700 0.024 0.000 2.596 173 S HA 0.706 5.286 4.470 0.183 0.000 0.270 173 S C -3.055 171.568 174.600 0.038 0.000 1.155 173 S CA -1.161 57.056 58.200 0.028 0.000 0.827 173 S CB 0.327 63.540 63.200 0.021 0.000 1.130 173 S HN 0.877 nan 8.310 nan 0.000 0.467 174 P HA 0.176 nan 4.420 nan 0.000 0.262 174 P C 0.705 178.047 177.300 0.070 0.000 1.151 174 P CA 0.248 63.382 63.100 0.058 0.000 0.757 174 P CB 0.127 31.857 31.700 0.049 0.000 0.754 175 A N 3.227 126.106 122.820 0.100 0.000 2.206 175 A HA 0.302 4.731 4.320 0.183 0.000 0.211 175 A C 1.710 179.382 177.584 0.147 0.000 1.158 175 A CA 0.786 52.893 52.037 0.116 0.000 0.761 175 A CB -0.975 18.110 19.000 0.142 0.000 0.801 175 A HN 0.858 nan 8.150 nan 0.000 0.473 176 G N -2.576 106.303 108.800 0.131 0.000 2.225 176 G HA2 -0.303 3.767 3.960 0.183 0.000 0.267 176 G HA3 -0.303 3.767 3.960 0.183 0.000 0.267 176 G C -0.168 174.842 174.900 0.183 0.000 1.024 176 G CA 0.759 45.929 45.100 0.118 0.000 0.784 176 G HN 0.880 nan 8.290 nan 0.000 0.507 177 W N -0.432 120.873 121.300 0.007 0.000 2.781 177 W HA 0.773 5.544 4.660 0.184 0.000 0.345 177 W C -0.363 176.160 176.519 0.007 0.000 1.085 177 W CA -1.441 55.908 57.345 0.007 0.000 1.198 177 W CB 1.560 31.025 29.460 0.008 0.000 1.423 177 W HN 0.049 nan 8.180 nan 0.000 0.532 178 K N 4.923 124.755 120.400 -0.945 0.000 2.550 178 K HA 0.449 4.879 4.320 0.183 0.000 0.252 178 K C -2.687 173.200 176.600 -1.188 0.000 0.943 178 K CA -1.509 54.304 56.287 -0.789 0.000 0.806 178 K CB 2.107 34.378 32.500 -0.382 0.000 1.289 178 K HN 0.155 nan 8.250 nan 0.000 0.435 179 P HA 0.642 nan 4.420 nan 0.000 0.284 179 P C -0.845 176.287 177.300 -0.280 0.000 1.258 179 P CA -0.594 62.182 63.100 -0.541 0.000 0.824 179 P CB 1.649 33.194 31.700 -0.257 0.000 1.038 180 G N -0.055 108.638 108.800 -0.179 0.000 2.341 180 G HA2 0.317 4.387 3.960 0.183 0.000 0.300 180 G HA3 0.317 4.387 3.960 0.183 0.000 0.300 180 G C -0.822 174.037 174.900 -0.068 0.000 1.706 180 G CA -0.545 44.478 45.100 -0.128 0.000 0.916 180 G HN 0.403 nan 8.290 nan 0.000 0.716 181 S N -0.129 115.543 115.700 -0.048 0.000 2.640 181 S HA 0.345 4.925 4.470 0.183 0.000 0.262 181 S C 0.260 174.827 174.600 -0.055 0.000 1.232 181 S CA -0.303 57.876 58.200 -0.035 0.000 0.988 181 S CB 0.690 63.881 63.200 -0.015 0.000 1.034 181 S HN 0.584 nan 8.310 nan 0.000 0.569 182 D N 0.992 121.376 120.400 -0.027 0.000 3.038 182 D HA 0.218 4.967 4.640 0.183 0.000 0.243 182 D C 0.576 176.900 176.300 0.040 0.000 1.245 182 D CA 0.210 54.215 54.000 0.008 0.000 0.871 182 D CB -0.358 40.451 40.800 0.016 0.000 1.089 182 D HN 0.366 nan 8.370 nan 0.000 0.464 183 T N -0.643 113.932 114.554 0.035 0.000 3.040 183 T HA 0.101 4.561 4.350 0.183 0.000 0.252 183 T C 1.162 175.918 174.700 0.093 0.000 1.064 183 T CA -0.201 61.962 62.100 0.105 0.000 1.110 183 T CB 0.512 69.435 68.868 0.090 0.000 0.921 183 T HN 0.161 nan 8.240 nan 0.000 0.480 184 I N 2.448 123.048 120.570 0.050 0.000 2.752 184 I HA 0.139 4.419 4.170 0.183 0.000 0.287 184 I C 0.520 176.663 176.117 0.043 0.000 1.188 184 I CA 0.161 61.487 61.300 0.043 0.000 1.427 184 I CB 0.003 38.017 38.000 0.023 0.000 1.365 184 I HN 0.055 nan 8.210 nan 0.000 0.585 185 K N 5.618 126.042 120.400 0.041 0.000 2.206 185 K HA 0.483 4.913 4.320 0.183 0.000 0.264 185 K C -1.884 174.731 176.600 0.024 0.000 0.967 185 K CA -1.358 54.949 56.287 0.034 0.000 0.844 185 K CB 1.180 33.701 32.500 0.035 0.000 1.099 185 K HN 0.433 nan 8.250 nan 0.000 0.441 186 P HA 0.000 nan 4.420 nan 0.000 0.216 186 P CA 0.000 63.109 63.100 0.015 0.000 0.800 186 P CB 0.000 31.708 31.700 0.014 0.000 0.726