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 3pj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKTLSIIKP DAVKKGVIGK ILDRFESNGL RIAAMKKVQL SKEQAENFYA DATA SEQUENCE VHKERPFFKD LVEFMISGPV VVSILEGEGA VLKNRDLMGA TNPKEAKAGT DATA SEQUENCE IRADFAESID ANAVHGSDSL ENAKIEIEFF FKPNEIC 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 1.074 121.269 120.200 -0.009 0.000 2.390 2 E HA 0.731 5.081 4.350 0.000 0.000 0.249 2 E C -1.113 175.476 176.600 -0.020 0.000 0.981 2 E CA -1.053 55.341 56.400 -0.010 0.000 0.860 2 E CB 2.039 31.736 29.700 -0.004 0.000 1.278 2 E HN 0.508 nan 8.360 nan 0.000 0.416 3 K N -0.169 120.221 120.400 -0.018 0.000 2.259 3 K HA 0.480 4.800 4.320 0.000 0.000 0.249 3 K C -0.938 175.652 176.600 -0.016 0.000 0.942 3 K CA -0.677 55.592 56.287 -0.029 0.000 0.816 3 K CB 2.247 34.727 32.500 -0.034 0.000 1.155 3 K HN 0.484 nan 8.250 nan 0.000 0.428 4 T N 1.222 115.757 114.554 -0.032 0.000 2.864 4 T HA 0.358 4.708 4.350 0.000 0.000 0.299 4 T C -1.755 172.946 174.700 0.001 0.000 1.166 4 T CA -0.752 61.343 62.100 -0.010 0.000 1.007 4 T CB 1.011 69.857 68.868 -0.036 0.000 1.219 4 T HN 0.310 nan 8.240 nan 0.000 0.506 5 L N 3.428 124.699 121.223 0.079 0.000 2.289 5 L HA 0.687 5.027 4.340 0.000 0.000 0.285 5 L C -0.217 176.712 176.870 0.099 0.000 1.049 5 L CA -0.117 54.810 54.840 0.145 0.000 0.804 5 L CB 1.261 43.511 42.059 0.319 0.000 1.195 5 L HN 0.756 nan 8.230 nan 0.000 0.428 6 S N 5.954 121.667 115.700 0.022 0.000 2.503 6 S HA 0.737 5.207 4.470 0.000 0.000 0.301 6 S C -0.724 173.899 174.600 0.037 0.000 1.087 6 S CA -0.644 57.553 58.200 -0.006 0.000 1.042 6 S CB 1.307 64.372 63.200 -0.225 0.000 1.043 6 S HN 0.512 nan 8.310 nan 0.000 0.489 7 I N 4.585 125.220 120.570 0.108 0.000 2.447 7 I HA 0.415 4.585 4.170 0.000 0.000 0.287 7 I C -0.685 175.479 176.117 0.079 0.000 1.023 7 I CA -0.656 60.647 61.300 0.004 0.000 1.083 7 I CB 1.873 39.822 38.000 -0.084 0.000 1.245 7 I HN 0.578 nan 8.210 nan 0.000 0.434 8 I N 6.705 127.299 120.570 0.041 0.000 2.337 8 I HA 0.196 4.367 4.170 0.000 0.000 0.291 8 I C 0.464 176.582 176.117 0.002 0.000 1.046 8 I CA -0.391 60.939 61.300 0.051 0.000 1.324 8 I CB 0.327 38.343 38.000 0.026 0.000 1.409 8 I HN 0.509 nan 8.210 nan 0.000 0.494 9 K N 7.392 127.816 120.400 0.040 0.000 2.149 9 K HA 0.191 4.511 4.320 0.000 0.000 0.245 9 K C -1.598 174.952 176.600 -0.083 0.000 1.024 9 K CA -1.280 54.999 56.287 -0.014 0.000 0.899 9 K CB 0.262 32.843 32.500 0.135 0.000 1.038 9 K HN 0.218 nan 8.250 nan 0.000 0.496 10 P HA -0.200 nan 4.420 nan 0.000 0.218 10 P C 0.534 177.792 177.300 -0.070 0.000 1.149 10 P CA 1.323 64.288 63.100 -0.225 0.000 0.817 10 P CB 0.054 31.502 31.700 -0.420 0.000 0.785 11 D N 0.184 120.626 120.400 0.070 0.000 2.097 11 D HA -0.169 4.471 4.640 0.000 0.000 0.195 11 D C 1.803 178.162 176.300 0.098 0.000 0.989 11 D CA 1.847 55.959 54.000 0.187 0.000 0.827 11 D CB -1.161 39.848 40.800 0.349 0.000 0.966 11 D HN 0.124 nan 8.370 nan 0.000 0.456 12 A N 0.827 123.696 122.820 0.081 0.000 1.929 12 A HA 0.015 4.335 4.320 0.000 0.000 0.216 12 A C 2.671 180.232 177.584 -0.039 0.000 1.176 12 A CA 1.249 53.294 52.037 0.015 0.000 0.628 12 A CB -0.743 18.258 19.000 0.001 0.000 0.816 12 A HN 0.174 nan 8.150 nan 0.000 0.444 13 V N 0.364 120.255 119.914 -0.037 0.000 2.287 13 V HA -0.304 3.816 4.120 0.000 0.000 0.248 13 V C 2.450 178.522 176.094 -0.037 0.000 1.053 13 V CA 2.437 64.707 62.300 -0.050 0.000 1.027 13 V CB -0.678 31.111 31.823 -0.057 0.000 0.646 13 V HN 0.550 nan 8.190 nan 0.000 0.447 14 K N -0.100 120.288 120.400 -0.020 0.000 2.097 14 K HA -0.181 4.139 4.320 0.000 0.000 0.206 14 K C 2.124 178.723 176.600 -0.002 0.000 1.049 14 K CA 1.331 57.613 56.287 -0.008 0.000 0.933 14 K CB -0.205 32.300 32.500 0.009 0.000 0.717 14 K HN 0.408 nan 8.250 nan 0.000 0.442 15 K N -0.365 120.037 120.400 0.003 0.000 2.442 15 K HA -0.038 4.282 4.320 0.000 0.000 0.198 15 K C 0.745 177.333 176.600 -0.020 0.000 1.042 15 K CA 0.655 56.946 56.287 0.007 0.000 0.958 15 K CB 0.140 32.658 32.500 0.030 0.000 0.766 15 K HN 0.368 nan 8.250 nan 0.000 0.474 16 G N 1.438 110.212 108.800 -0.044 0.000 2.225 16 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 16 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 16 G C 0.304 175.146 174.900 -0.096 0.000 1.060 16 G CA 0.306 45.372 45.100 -0.056 0.000 0.833 16 G HN 0.296 nan 8.290 nan 0.000 0.498 17 V N -2.801 117.012 119.914 -0.169 0.000 3.085 17 V HA 0.537 4.658 4.120 0.000 0.000 0.345 17 V C 1.956 177.848 176.094 -0.338 0.000 1.397 17 V CA 0.526 62.636 62.300 -0.316 0.000 1.165 17 V CB -0.375 31.093 31.823 -0.591 0.000 1.153 17 V HN 0.320 nan 8.190 nan 0.000 0.495 18 I N 2.174 122.627 120.570 -0.195 0.000 2.163 18 I HA -0.110 4.060 4.170 0.000 0.000 0.243 18 I C 2.692 178.721 176.117 -0.147 0.000 1.085 18 I CA 2.351 63.563 61.300 -0.148 0.000 1.347 18 I CB -0.591 37.360 38.000 -0.082 0.000 1.044 18 I HN 0.485 nan 8.210 nan 0.000 0.408 19 G N 0.331 109.057 108.800 -0.123 0.000 2.418 19 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 19 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 19 G C 1.734 176.559 174.900 -0.126 0.000 1.158 19 G CA 0.584 45.628 45.100 -0.093 0.000 0.771 19 G HN 0.291 nan 8.290 nan 0.000 0.545 20 K N -0.262 120.030 120.400 -0.180 0.000 2.097 20 K HA 0.043 4.363 4.320 0.000 0.000 0.206 20 K C 2.412 178.871 176.600 -0.236 0.000 1.049 20 K CA 0.897 57.082 56.287 -0.171 0.000 0.933 20 K CB -0.189 32.185 32.500 -0.210 0.000 0.717 20 K HN 0.337 nan 8.250 nan 0.000 0.442 21 I N 0.811 121.153 120.570 -0.380 0.000 2.233 21 I HA -0.257 3.913 4.170 0.000 0.000 0.243 21 I C 2.075 177.876 176.117 -0.527 0.000 1.093 21 I CA 0.978 62.014 61.300 -0.440 0.000 1.380 21 I CB -0.169 37.587 38.000 -0.405 0.000 1.067 21 I HN 0.111 nan 8.210 nan 0.000 0.413 22 L N 0.413 121.478 121.223 -0.263 0.000 2.042 22 L HA -0.276 4.064 4.340 0.000 0.000 0.210 22 L C 2.217 179.037 176.870 -0.083 0.000 1.076 22 L CA 1.608 56.403 54.840 -0.076 0.000 0.749 22 L CB -0.716 41.363 42.059 0.034 0.000 0.893 22 L HN 0.303 nan 8.230 nan 0.000 0.432 23 D N -0.181 120.155 120.400 -0.106 0.000 2.178 23 D HA -0.180 4.460 4.640 0.000 0.000 0.201 23 D C 2.304 178.555 176.300 -0.080 0.000 0.980 23 D CA 0.974 54.938 54.000 -0.060 0.000 0.842 23 D CB 0.156 40.930 40.800 -0.043 0.000 0.948 23 D HN 0.023 nan 8.370 nan 0.000 0.472 24 R N -0.337 120.046 120.500 -0.194 0.000 2.091 24 R HA -0.137 4.203 4.340 0.000 0.000 0.238 24 R C 2.266 178.506 176.300 -0.099 0.000 1.136 24 R CA 0.835 56.825 56.100 -0.184 0.000 0.959 24 R CB -1.028 29.102 30.300 -0.284 0.000 0.856 24 R HN 0.351 nan 8.270 nan 0.000 0.437 25 F N 1.327 121.290 119.950 0.023 0.000 2.084 25 F HA -0.073 4.454 4.527 0.000 0.000 0.296 25 F C 2.329 178.135 175.800 0.009 0.000 1.111 25 F CA 0.920 58.928 58.000 0.014 0.000 1.224 25 F CB -0.986 38.019 39.000 0.008 0.000 0.991 25 F HN 0.072 nan 8.300 nan 0.000 0.471 26 E N -0.362 119.948 120.200 0.184 0.000 2.204 26 E HA -0.116 4.234 4.350 0.000 0.000 0.194 26 E C 1.983 178.623 176.600 0.067 0.000 0.989 26 E CA 1.274 57.737 56.400 0.105 0.000 0.824 26 E CB -0.274 29.469 29.700 0.072 0.000 0.756 26 E HN 0.219 nan 8.360 nan 0.000 0.477 27 S N 0.619 116.351 115.700 0.053 0.000 2.593 27 S HA 0.074 4.544 4.470 0.000 0.000 0.217 27 S C 0.779 175.404 174.600 0.042 0.000 0.966 27 S CA 0.112 58.333 58.200 0.035 0.000 0.914 27 S CB 0.181 63.393 63.200 0.020 0.000 0.776 27 S HN 0.204 nan 8.310 nan 0.000 0.523 28 N N 0.682 119.421 118.700 0.064 0.000 2.497 28 N HA 0.240 4.981 4.740 0.000 0.000 0.284 28 N C 0.613 176.164 175.510 0.068 0.000 1.459 28 N CA 0.358 53.447 53.050 0.065 0.000 0.899 28 N CB 1.159 39.692 38.487 0.077 0.000 1.316 28 N HN 0.389 nan 8.380 nan 0.000 0.500 29 G N 0.707 109.540 108.800 0.056 0.000 2.141 29 G HA2 -0.239 3.722 3.960 0.000 0.000 0.242 29 G HA3 -0.239 3.722 3.960 0.000 0.000 0.242 29 G C -0.203 174.722 174.900 0.041 0.000 0.982 29 G CA -0.093 45.032 45.100 0.041 0.000 0.662 29 G HN 0.287 nan 8.290 nan 0.000 0.527 30 L N -0.110 121.150 121.223 0.062 0.000 2.346 30 L HA 0.671 5.011 4.340 0.000 0.000 0.276 30 L C 0.602 177.497 176.870 0.041 0.000 1.006 30 L CA -1.081 53.783 54.840 0.041 0.000 0.817 30 L CB 1.939 44.024 42.059 0.044 0.000 1.272 30 L HN 0.212 nan 8.230 nan 0.000 0.421 31 R N 2.692 123.196 120.500 0.007 0.000 2.474 31 R HA 0.551 4.891 4.340 0.000 0.000 0.295 31 R C -0.726 175.562 176.300 -0.019 0.000 0.980 31 R CA -0.687 55.416 56.100 0.004 0.000 0.934 31 R CB 1.208 31.504 30.300 -0.007 0.000 1.101 31 R HN 0.576 nan 8.270 nan 0.000 0.469 32 I N 4.737 125.304 120.570 -0.005 0.000 2.329 32 I HA 0.067 4.237 4.170 0.000 0.000 0.295 32 I C 1.071 177.156 176.117 -0.054 0.000 1.109 32 I CA 0.074 61.359 61.300 -0.026 0.000 1.297 32 I CB 1.370 39.377 38.000 0.012 0.000 1.433 32 I HN 0.805 nan 8.210 nan 0.000 0.509 33 A N 5.473 128.237 122.820 -0.094 0.000 1.975 33 A HA 0.539 4.860 4.320 0.000 0.000 0.215 33 A C 1.060 178.550 177.584 -0.156 0.000 1.170 33 A CA 0.959 52.927 52.037 -0.114 0.000 0.656 33 A CB 0.142 19.065 19.000 -0.129 0.000 0.821 33 A HN 0.712 nan 8.150 nan 0.000 0.449 34 A N -1.368 121.324 122.820 -0.212 0.000 2.589 34 A HA 0.741 5.062 4.320 0.000 0.000 0.296 34 A C -0.853 176.643 177.584 -0.146 0.000 1.062 34 A CA -0.110 51.766 52.037 -0.269 0.000 0.686 34 A CB 1.036 19.622 19.000 -0.689 0.000 1.282 34 A HN 0.691 nan 8.150 nan 0.000 0.404 35 M N 1.850 121.464 119.600 0.024 0.000 2.389 35 M HA 0.508 4.989 4.480 0.000 0.000 0.291 35 M C -2.182 174.203 176.300 0.142 0.000 1.128 35 M CA -0.292 55.073 55.300 0.108 0.000 0.942 35 M CB 1.909 34.534 32.600 0.042 0.000 1.783 35 M HN 0.882 nan 8.290 nan 0.000 0.501 36 K N 2.781 123.257 120.400 0.127 0.000 2.542 36 K HA 0.477 4.797 4.320 0.000 0.000 0.259 36 K C -1.935 174.660 176.600 -0.008 0.000 0.932 36 K CA -1.159 55.162 56.287 0.057 0.000 0.820 36 K CB 2.470 35.007 32.500 0.061 0.000 1.345 36 K HN 0.608 nan 8.250 nan 0.000 0.432 37 K N 2.454 122.843 120.400 -0.017 0.000 2.227 37 K HA 0.360 4.680 4.320 0.000 0.000 0.280 37 K C -0.655 175.916 176.600 -0.047 0.000 1.041 37 K CA -0.614 55.649 56.287 -0.040 0.000 0.905 37 K CB 1.162 33.644 32.500 -0.030 0.000 1.068 37 K HN 0.601 nan 8.250 nan 0.000 0.470 38 V N 0.760 120.633 119.914 -0.068 0.000 3.049 38 V HA 0.427 4.547 4.120 0.000 0.000 0.309 38 V C -1.480 174.580 176.094 -0.058 0.000 1.148 38 V CA -1.134 61.131 62.300 -0.058 0.000 0.990 38 V CB 1.707 33.493 31.823 -0.061 0.000 1.039 38 V HN 0.767 nan 8.190 nan 0.000 0.430 39 Q N 2.405 122.181 119.800 -0.039 0.000 2.340 39 Q HA 0.628 4.968 4.340 0.000 0.000 0.259 39 Q C -1.069 174.920 176.000 -0.018 0.000 0.964 39 Q CA -0.315 55.466 55.803 -0.037 0.000 0.900 39 Q CB 1.166 29.886 28.738 -0.030 0.000 1.228 39 Q HN 0.847 nan 8.270 nan 0.000 0.449 40 L N 2.867 124.081 121.223 -0.015 0.000 2.380 40 L HA 0.343 4.683 4.340 0.000 0.000 0.273 40 L C 0.565 177.445 176.870 0.017 0.000 1.138 40 L CA -0.542 54.312 54.840 0.024 0.000 0.832 40 L CB 0.846 42.929 42.059 0.040 0.000 1.124 40 L HN 0.805 nan 8.230 nan 0.000 0.454 41 S N 1.859 117.577 115.700 0.030 0.000 2.614 41 S HA 0.143 4.613 4.470 0.000 0.000 0.265 41 S C 0.883 175.507 174.600 0.040 0.000 1.303 41 S CA -0.655 57.560 58.200 0.025 0.000 1.000 41 S CB 1.529 64.742 63.200 0.022 0.000 0.935 41 S HN 0.727 nan 8.310 nan 0.000 0.551 42 K N 0.776 121.194 120.400 0.030 0.000 2.032 42 K HA -0.223 4.097 4.320 0.000 0.000 0.209 42 K C 2.157 178.794 176.600 0.061 0.000 1.048 42 K CA 1.918 58.224 56.287 0.031 0.000 0.927 42 K CB -0.405 32.107 32.500 0.020 0.000 0.712 42 K HN 0.863 nan 8.250 nan 0.000 0.441 43 E N 0.424 120.662 120.200 0.064 0.000 2.049 43 E HA -0.288 4.063 4.350 0.000 0.000 0.198 43 E C 2.074 178.750 176.600 0.127 0.000 1.007 43 E CA 1.889 58.340 56.400 0.085 0.000 0.809 43 E CB 0.014 29.747 29.700 0.056 0.000 0.749 43 E HN 0.406 nan 8.360 nan 0.000 0.450 44 Q N -0.137 119.736 119.800 0.121 0.000 2.050 44 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 44 Q C 2.248 178.411 176.000 0.272 0.000 0.980 44 Q CA 1.492 57.413 55.803 0.196 0.000 0.840 44 Q CB -0.219 28.601 28.738 0.136 0.000 0.898 44 Q HN 0.378 nan 8.270 nan 0.000 0.424 45 A N 1.193 124.130 122.820 0.195 0.000 1.933 45 A HA -0.232 4.088 4.320 0.000 0.000 0.218 45 A C 1.829 179.593 177.584 0.301 0.000 1.175 45 A CA 1.489 53.670 52.037 0.240 0.000 0.628 45 A CB -0.375 18.733 19.000 0.180 0.000 0.814 45 A HN 0.338 nan 8.150 nan 0.000 0.444 46 E N -0.054 120.277 120.200 0.218 0.000 2.077 46 E HA -0.174 4.177 4.350 0.000 0.000 0.193 46 E C 1.748 178.575 176.600 0.378 0.000 0.989 46 E CA 1.152 57.740 56.400 0.314 0.000 0.800 46 E CB -0.152 29.721 29.700 0.288 0.000 0.746 46 E HN 0.554 nan 8.360 nan 0.000 0.452 47 N N 0.389 119.266 118.700 0.295 0.000 2.142 47 N HA -0.153 4.587 4.740 0.000 0.000 0.186 47 N C 1.609 177.198 175.510 0.132 0.000 1.023 47 N CA 0.794 54.011 53.050 0.279 0.000 0.852 47 N CB -0.428 38.280 38.487 0.368 0.000 0.998 47 N HN 0.108 nan 8.380 nan 0.000 0.424 48 F N 0.683 120.494 119.950 -0.231 0.000 2.134 48 F HA -0.151 4.376 4.527 0.000 0.000 0.299 48 F C 1.123 176.640 175.800 -0.471 0.000 1.097 48 F CA 1.274 58.760 58.000 -0.857 0.000 1.264 48 F CB -0.245 38.124 39.000 -1.051 0.000 1.001 48 F HN 0.002 nan 8.300 nan 0.000 0.479 49 Y N -0.179 120.166 120.300 0.076 0.000 2.532 49 Y HA 0.400 4.951 4.550 0.000 0.000 0.283 49 Y C 1.900 177.974 175.900 0.289 0.000 1.181 49 Y CA 0.030 58.254 58.100 0.208 0.000 1.256 49 Y CB -0.902 37.789 38.460 0.385 0.000 1.112 49 Y HN 0.134 nan 8.280 nan 0.000 0.521 50 A N -0.509 122.441 122.820 0.215 0.000 2.019 50 A HA -0.132 4.188 4.320 0.000 0.000 0.219 50 A C 2.198 179.742 177.584 -0.066 0.000 1.164 50 A CA 1.708 53.804 52.037 0.098 0.000 0.644 50 A CB -0.819 18.210 19.000 0.049 0.000 0.805 50 A HN 0.278 nan 8.150 nan 0.000 0.449 51 V N -0.124 119.720 119.914 -0.116 0.000 2.720 51 V HA -0.188 3.932 4.120 0.000 0.000 0.256 51 V C 1.607 177.526 176.094 -0.291 0.000 1.082 51 V CA 1.637 63.794 62.300 -0.240 0.000 1.101 51 V CB -1.055 30.573 31.823 -0.325 0.000 0.693 51 V HN 0.692 nan 8.190 nan 0.000 0.479 52 H N 0.430 119.505 119.070 0.008 0.000 2.519 52 H HA 0.115 4.671 4.556 0.000 0.000 0.289 52 H C 1.885 177.003 175.328 -0.350 0.000 1.040 52 H CA 0.304 56.322 56.048 -0.049 0.000 1.165 52 H CB 0.078 29.949 29.762 0.182 0.000 1.462 52 H HN 0.619 nan 8.280 nan 0.000 0.555 53 K N 0.576 120.651 120.400 -0.542 0.000 2.432 53 K HA -0.023 4.297 4.320 0.000 0.000 0.196 53 K C 0.813 177.007 176.600 -0.675 0.000 1.038 53 K CA 0.852 56.378 56.287 -1.269 0.000 0.986 53 K CB 0.386 32.185 32.500 -1.170 0.000 0.782 53 K HN -0.004 nan 8.250 nan 0.000 0.485 54 E N 0.855 120.829 120.200 -0.377 0.000 2.472 54 E HA 0.074 4.424 4.350 0.000 0.000 0.196 54 E C 0.009 176.478 176.600 -0.218 0.000 1.033 54 E CA 0.104 56.361 56.400 -0.238 0.000 0.886 54 E CB 0.227 29.830 29.700 -0.162 0.000 0.944 54 E HN 0.143 nan 8.360 nan 0.000 0.492 55 R N 1.768 122.088 120.500 -0.300 0.000 2.582 55 R HA 0.092 4.432 4.340 0.000 0.000 0.271 55 R C -1.309 174.744 176.300 -0.411 0.000 1.078 55 R CA -1.228 54.615 56.100 -0.428 0.000 1.127 55 R CB 0.167 29.981 30.300 -0.810 0.000 1.038 55 R HN -0.084 nan 8.270 nan 0.000 0.500 56 P HA -0.074 nan 4.420 nan 0.000 0.227 56 P C 0.369 177.650 177.300 -0.031 0.000 1.161 56 P CA 0.963 64.004 63.100 -0.099 0.000 0.788 56 P CB 0.084 31.785 31.700 0.003 0.000 0.822 57 F N -3.690 116.302 119.950 0.070 0.000 2.797 57 F HA 0.275 4.802 4.527 0.000 0.000 0.302 57 F C 1.777 177.613 175.800 0.060 0.000 1.130 57 F CA -1.010 57.010 58.000 0.035 0.000 1.387 57 F CB -1.563 37.425 39.000 -0.020 0.000 1.107 57 F HN -0.286 nan 8.300 nan 0.000 0.577 58 F N 2.052 121.890 119.950 -0.186 0.000 2.065 58 F HA -0.197 4.330 4.527 0.000 0.000 0.298 58 F C 2.495 178.306 175.800 0.018 0.000 1.112 58 F CA 1.944 59.897 58.000 -0.079 0.000 1.212 58 F CB -0.453 38.479 39.000 -0.114 0.000 0.975 58 F HN -0.010 nan 8.300 nan 0.000 0.476 59 K N 0.081 120.498 120.400 0.028 0.000 1.991 59 K HA -0.218 4.102 4.320 0.000 0.000 0.212 59 K C 1.833 178.398 176.600 -0.058 0.000 1.049 59 K CA 2.135 58.391 56.287 -0.051 0.000 0.932 59 K CB -0.523 32.000 32.500 0.037 0.000 0.717 59 K HN 0.254 nan 8.250 nan 0.000 0.441 60 D N 0.940 121.348 120.400 0.013 0.000 2.117 60 D HA -0.177 4.463 4.640 0.000 0.000 0.197 60 D C 1.852 178.167 176.300 0.024 0.000 0.987 60 D CA 0.629 54.644 54.000 0.025 0.000 0.829 60 D CB -0.355 40.466 40.800 0.035 0.000 0.961 60 D HN 0.099 nan 8.370 nan 0.000 0.460 61 L N 0.847 122.066 121.223 -0.005 0.000 1.990 61 L HA -0.174 4.166 4.340 0.000 0.000 0.213 61 L C 2.261 179.067 176.870 -0.107 0.000 1.072 61 L CA 1.491 56.290 54.840 -0.068 0.000 0.755 61 L CB -0.764 41.209 42.059 -0.144 0.000 0.889 61 L HN -0.092 nan 8.230 nan 0.000 0.432 62 V N 0.133 119.914 119.914 -0.222 0.000 2.287 62 V HA -0.279 3.841 4.120 0.000 0.000 0.248 62 V C 2.687 178.743 176.094 -0.064 0.000 1.053 62 V CA 2.035 64.222 62.300 -0.188 0.000 1.027 62 V CB -0.693 30.906 31.823 -0.374 0.000 0.646 62 V HN 0.508 nan 8.190 nan 0.000 0.447 63 E N -0.546 119.632 120.200 -0.036 0.000 2.085 63 E HA -0.250 4.100 4.350 0.000 0.000 0.194 63 E C 2.051 178.685 176.600 0.056 0.000 0.994 63 E CA 1.619 58.026 56.400 0.011 0.000 0.801 63 E CB -0.394 29.322 29.700 0.027 0.000 0.743 63 E HN 0.671 nan 8.360 nan 0.000 0.453 64 F N 1.170 121.091 119.950 -0.048 0.000 2.146 64 F HA -0.114 4.413 4.527 0.000 0.000 0.298 64 F C 2.101 177.894 175.800 -0.012 0.000 1.096 64 F CA 1.073 59.054 58.000 -0.030 0.000 1.275 64 F CB -0.061 38.916 39.000 -0.039 0.000 1.008 64 F HN -0.111 nan 8.300 nan 0.000 0.480 65 M N 0.654 120.142 119.600 -0.187 0.000 2.557 65 M HA 0.043 4.523 4.480 0.000 0.000 0.259 65 M C 1.855 178.049 176.300 -0.176 0.000 1.086 65 M CA 1.012 56.172 55.300 -0.234 0.000 1.096 65 M CB -1.168 31.472 32.600 0.066 0.000 1.424 65 M HN 0.479 nan 8.290 nan 0.000 0.488 66 I N -2.814 117.682 120.570 -0.125 0.000 4.018 66 I HA 0.133 4.303 4.170 0.000 0.000 0.337 66 I C 1.638 177.699 176.117 -0.094 0.000 1.327 66 I CA 0.171 61.420 61.300 -0.085 0.000 1.100 66 I CB -0.232 37.748 38.000 -0.033 0.000 1.025 66 I HN 0.036 nan 8.210 nan 0.000 0.396 67 S N 0.487 116.105 115.700 -0.136 0.000 2.515 67 S HA 0.368 4.838 4.470 0.000 0.000 0.231 67 S C 0.973 175.520 174.600 -0.089 0.000 0.987 67 S CA 0.365 58.514 58.200 -0.085 0.000 0.936 67 S CB -0.311 62.860 63.200 -0.049 0.000 0.766 67 S HN 0.674 nan 8.310 nan 0.000 0.528 68 G N 0.747 109.469 108.800 -0.131 0.000 2.600 68 G HA2 0.569 4.529 3.960 0.000 0.000 0.293 68 G HA3 0.569 4.529 3.960 0.000 0.000 0.293 68 G C -3.532 171.302 174.900 -0.110 0.000 1.408 68 G CA -1.254 43.787 45.100 -0.099 0.000 0.782 68 G HN 0.070 nan 8.290 nan 0.000 0.482 69 P HA 0.483 nan 4.420 nan 0.000 0.274 69 P C -0.036 177.202 177.300 -0.104 0.000 1.246 69 P CA -0.303 62.747 63.100 -0.084 0.000 0.795 69 P CB 1.589 33.253 31.700 -0.061 0.000 1.006 70 V N -1.869 117.979 119.914 -0.110 0.000 3.126 70 V HA 0.667 4.787 4.120 0.000 0.000 0.314 70 V C -0.598 175.429 176.094 -0.111 0.000 1.138 70 V CA -1.078 61.148 62.300 -0.122 0.000 1.034 70 V CB 1.933 33.657 31.823 -0.164 0.000 1.075 70 V HN 0.215 nan 8.190 nan 0.000 0.442 71 V N 1.784 121.640 119.914 -0.096 0.000 2.378 71 V HA 0.513 4.633 4.120 0.000 0.000 0.288 71 V C -0.251 175.780 176.094 -0.105 0.000 1.016 71 V CA -0.398 61.857 62.300 -0.075 0.000 0.840 71 V CB 1.513 33.320 31.823 -0.028 0.000 0.994 71 V HN 0.759 nan 8.190 nan 0.000 0.431 72 V N 4.388 124.211 119.914 -0.152 0.000 2.394 72 V HA 0.648 4.768 4.120 0.000 0.000 0.282 72 V C 0.144 176.270 176.094 0.053 0.000 1.031 72 V CA -0.075 62.098 62.300 -0.212 0.000 0.881 72 V CB 1.728 33.184 31.823 -0.612 0.000 0.982 72 V HN 0.919 nan 8.190 nan 0.000 0.451 73 S N 4.592 120.330 115.700 0.063 0.000 2.569 73 S HA 0.688 5.158 4.470 0.000 0.000 0.280 73 S C -0.635 173.957 174.600 -0.012 0.000 1.111 73 S CA -0.603 57.628 58.200 0.051 0.000 0.887 73 S CB 1.963 65.152 63.200 -0.018 0.000 1.095 73 S HN 0.525 nan 8.310 nan 0.000 0.476 74 I N 2.451 122.916 120.570 -0.174 0.000 2.315 74 I HA 0.336 4.506 4.170 0.000 0.000 0.291 74 I C -0.884 175.132 176.117 -0.168 0.000 1.006 74 I CA -0.435 60.750 61.300 -0.192 0.000 1.265 74 I CB 0.661 38.463 38.000 -0.331 0.000 1.387 74 I HN 0.299 nan 8.210 nan 0.000 0.475 75 L N 6.652 127.775 121.223 -0.167 0.000 2.295 75 L HA 0.512 4.852 4.340 0.000 0.000 0.285 75 L C -0.083 176.718 176.870 -0.115 0.000 1.035 75 L CA -0.404 54.331 54.840 -0.177 0.000 0.806 75 L CB 1.546 43.418 42.059 -0.312 0.000 1.214 75 L HN 0.615 nan 8.230 nan 0.000 0.426 76 E N 1.926 122.076 120.200 -0.082 0.000 2.222 76 E HA 0.752 5.102 4.350 0.000 0.000 0.267 76 E C -0.687 175.892 176.600 -0.035 0.000 0.884 76 E CA -0.510 55.857 56.400 -0.055 0.000 0.764 76 E CB 2.304 31.973 29.700 -0.051 0.000 1.169 76 E HN 0.760 nan 8.360 nan 0.000 0.413 77 G N 2.604 111.389 108.800 -0.025 0.000 2.316 77 G HA2 0.047 4.007 3.960 0.000 0.000 0.296 77 G HA3 0.047 4.007 3.960 0.000 0.000 0.296 77 G C -1.412 173.484 174.900 -0.007 0.000 1.399 77 G CA -0.945 44.149 45.100 -0.011 0.000 0.833 77 G HN 0.525 nan 8.290 nan 0.000 0.565 78 E N 0.136 120.335 120.200 -0.000 0.000 2.417 78 E HA 0.374 4.724 4.350 0.000 0.000 0.261 78 E C 1.146 177.748 176.600 0.003 0.000 1.000 78 E CA 0.588 56.989 56.400 0.002 0.000 0.919 78 E CB 0.785 30.488 29.700 0.005 0.000 0.955 78 E HN 1.864 nan 8.360 nan 0.000 0.455 79 G N 3.053 111.854 108.800 0.002 0.000 2.341 79 G HA2 -0.352 3.608 3.960 0.000 0.000 0.292 79 G HA3 -0.352 3.608 3.960 0.000 0.000 0.292 79 G C 0.991 175.891 174.900 0.000 0.000 1.021 79 G CA 0.427 45.529 45.100 0.003 0.000 0.905 79 G HN 0.712 nan 8.290 nan 0.000 0.508 80 A N -1.133 121.682 122.820 -0.008 0.000 1.917 80 A HA 0.032 4.352 4.320 0.000 0.000 0.219 80 A C 2.628 180.197 177.584 -0.024 0.000 1.182 80 A CA 2.533 54.557 52.037 -0.022 0.000 0.633 80 A CB -0.341 18.636 19.000 -0.039 0.000 0.819 80 A HN 1.119 nan 8.150 nan 0.000 0.448 81 V N -0.611 119.294 119.914 -0.015 0.000 2.261 81 V HA -0.229 3.891 4.120 0.000 0.000 0.246 81 V C 2.478 178.568 176.094 -0.007 0.000 1.047 81 V CA 2.047 64.339 62.300 -0.013 0.000 1.015 81 V CB -0.736 31.086 31.823 -0.001 0.000 0.642 81 V HN 0.585 nan 8.190 nan 0.000 0.446 82 L N 0.076 121.300 121.223 0.002 0.000 2.056 82 L HA -0.085 4.255 4.340 0.000 0.000 0.207 82 L C 2.354 179.235 176.870 0.018 0.000 1.078 82 L CA 2.026 56.872 54.840 0.010 0.000 0.749 82 L CB -0.737 41.329 42.059 0.011 0.000 0.901 82 L HN 0.209 nan 8.230 nan 0.000 0.433 83 K N 0.062 120.473 120.400 0.018 0.000 2.063 83 K HA -0.235 4.085 4.320 0.000 0.000 0.208 83 K C 2.079 178.712 176.600 0.056 0.000 1.048 83 K CA 1.997 58.304 56.287 0.035 0.000 0.928 83 K CB -0.551 31.967 32.500 0.030 0.000 0.713 83 K HN 0.558 nan 8.250 nan 0.000 0.442 84 N N -0.126 118.591 118.700 0.028 0.000 2.120 84 N HA -0.185 4.555 4.740 0.000 0.000 0.188 84 N C 1.701 177.256 175.510 0.074 0.000 1.024 84 N CA 1.035 54.108 53.050 0.038 0.000 0.852 84 N CB 0.036 38.470 38.487 -0.089 0.000 1.003 84 N HN 0.162 nan 8.380 nan 0.000 0.424 85 R N 0.344 120.864 120.500 0.034 0.000 2.096 85 R HA -0.139 4.202 4.340 0.000 0.000 0.235 85 R C 1.784 178.114 176.300 0.050 0.000 1.127 85 R CA 1.516 57.636 56.100 0.035 0.000 0.968 85 R CB -0.404 29.905 30.300 0.015 0.000 0.861 85 R HN 0.347 nan 8.270 nan 0.000 0.440 86 D N 0.933 121.363 120.400 0.051 0.000 2.106 86 D HA -0.163 4.477 4.640 0.000 0.000 0.191 86 D C 1.805 178.144 176.300 0.065 0.000 0.997 86 D CA 1.340 55.369 54.000 0.049 0.000 0.834 86 D CB -0.038 40.788 40.800 0.045 0.000 0.956 86 D HN 0.117 nan 8.370 nan 0.000 0.448 87 L N -0.524 120.759 121.223 0.100 0.000 2.156 87 L HA -0.072 4.268 4.340 0.000 0.000 0.208 87 L C 2.685 179.626 176.870 0.117 0.000 1.095 87 L CA 0.598 55.509 54.840 0.118 0.000 0.770 87 L CB -0.325 41.853 42.059 0.199 0.000 0.914 87 L HN 0.166 nan 8.230 nan 0.000 0.439 88 M N -0.652 119.032 119.600 0.141 0.000 2.132 88 M HA 0.039 4.519 4.480 0.000 0.000 0.263 88 M C 1.221 177.570 176.300 0.081 0.000 1.065 88 M CA 1.192 56.570 55.300 0.130 0.000 1.122 88 M CB -0.438 32.236 32.600 0.125 0.000 1.365 88 M HN 0.402 nan 8.290 nan 0.000 0.411 89 G N -0.008 108.827 108.800 0.059 0.000 2.757 89 G HA2 -0.031 3.929 3.960 0.000 0.000 0.638 89 G HA3 -0.031 3.929 3.960 0.000 0.000 0.638 89 G C -0.456 174.461 174.900 0.029 0.000 1.344 89 G CA -0.653 44.468 45.100 0.035 0.000 0.855 89 G HN 0.735 nan 8.290 nan 0.000 0.537 90 A N -0.442 122.388 122.820 0.016 0.000 2.531 90 A HA 0.534 4.854 4.320 0.000 0.000 0.236 90 A C 1.881 179.471 177.584 0.009 0.000 1.062 90 A CA 1.598 53.641 52.037 0.009 0.000 0.760 90 A CB -0.125 18.875 19.000 0.000 0.000 0.995 90 A HN 1.843 nan 8.150 nan 0.000 0.501 91 T N 1.346 115.903 114.554 0.004 0.000 2.665 91 T HA -0.161 4.189 4.350 0.000 0.000 0.268 91 T C 1.109 175.798 174.700 -0.018 0.000 1.035 91 T CA 1.903 64.001 62.100 -0.002 0.000 1.151 91 T CB -0.359 68.501 68.868 -0.014 0.000 0.862 91 T HN 0.735 nan 8.240 nan 0.000 0.438 92 N N 1.943 120.629 118.700 -0.024 0.000 2.406 92 N HA 0.150 4.890 4.740 0.000 0.000 0.251 92 N C -2.188 173.309 175.510 -0.023 0.000 1.069 92 N CA -2.382 50.649 53.050 -0.032 0.000 0.947 92 N CB 1.558 40.025 38.487 -0.034 0.000 1.111 92 N HN -0.065 nan 8.380 nan 0.000 0.497 93 P HA -0.164 nan 4.420 nan 0.000 0.219 93 P C 1.012 178.296 177.300 -0.026 0.000 1.146 93 P CA 1.108 64.197 63.100 -0.019 0.000 0.808 93 P CB 0.328 32.016 31.700 -0.019 0.000 0.779 94 K N 0.075 120.458 120.400 -0.028 0.000 2.283 94 K HA -0.124 4.196 4.320 0.000 0.000 0.202 94 K C 1.256 177.841 176.600 -0.024 0.000 1.048 94 K CA 1.130 57.400 56.287 -0.028 0.000 0.948 94 K CB 0.042 32.526 32.500 -0.027 0.000 0.742 94 K HN 0.249 nan 8.250 nan 0.000 0.458 95 E N -0.286 119.902 120.200 -0.021 0.000 2.481 95 E HA 0.109 4.459 4.350 0.000 0.000 0.198 95 E C -0.266 176.325 176.600 -0.014 0.000 1.027 95 E CA -0.351 56.039 56.400 -0.017 0.000 0.900 95 E CB 0.807 30.498 29.700 -0.015 0.000 0.993 95 E HN 0.164 nan 8.360 nan 0.000 0.482 96 A N 2.216 125.027 122.820 -0.016 0.000 2.450 96 A HA 0.147 4.467 4.320 0.000 0.000 0.255 96 A C 0.326 177.899 177.584 -0.019 0.000 1.096 96 A CA -0.394 51.635 52.037 -0.012 0.000 0.778 96 A CB 0.386 19.380 19.000 -0.010 0.000 1.031 96 A HN -0.122 nan 8.150 nan 0.000 0.494 97 K N 1.104 121.496 120.400 -0.013 0.000 2.187 97 K HA 0.412 4.732 4.320 0.000 0.000 0.247 97 K C 0.613 177.197 176.600 -0.027 0.000 1.019 97 K CA 0.215 56.492 56.287 -0.017 0.000 0.893 97 K CB 0.257 32.752 32.500 -0.009 0.000 1.025 97 K HN 0.769 nan 8.250 nan 0.000 0.500 98 A N -0.246 122.556 122.820 -0.029 0.000 2.407 98 A HA 0.459 4.779 4.320 0.000 0.000 0.248 98 A C 1.177 178.738 177.584 -0.038 0.000 1.082 98 A CA 0.539 52.551 52.037 -0.042 0.000 0.785 98 A CB -0.414 18.563 19.000 -0.038 0.000 1.020 98 A HN 0.863 nan 8.150 nan 0.000 0.489 99 G N 0.821 109.587 108.800 -0.056 0.000 2.184 99 G HA2 -0.203 3.757 3.960 0.000 0.000 0.264 99 G HA3 -0.203 3.757 3.960 0.000 0.000 0.264 99 G C 0.575 175.455 174.900 -0.033 0.000 0.975 99 G CA 1.293 46.366 45.100 -0.045 0.000 0.642 99 G HN 2.080 nan 8.290 nan 0.000 0.536 100 T N -1.647 112.886 114.554 -0.035 0.000 2.899 100 T HA 0.692 5.042 4.350 0.000 0.000 0.284 100 T C 1.738 176.431 174.700 -0.011 0.000 1.004 100 T CA -0.196 61.899 62.100 -0.008 0.000 1.043 100 T CB 1.590 70.463 68.868 0.008 0.000 1.013 100 T HN 0.183 nan 8.240 nan 0.000 0.518 101 I N 0.723 121.328 120.570 0.057 0.000 2.163 101 I HA -0.160 4.010 4.170 0.000 0.000 0.243 101 I C 3.062 179.262 176.117 0.137 0.000 1.085 101 I CA 1.382 62.781 61.300 0.165 0.000 1.347 101 I CB -0.306 37.789 38.000 0.158 0.000 1.044 101 I HN 0.684 nan 8.210 nan 0.000 0.408 102 R N 0.521 121.069 120.500 0.081 0.000 2.115 102 R HA -0.072 4.268 4.340 0.000 0.000 0.230 102 R C 2.429 178.724 176.300 -0.009 0.000 1.111 102 R CA 1.255 57.389 56.100 0.056 0.000 0.976 102 R CB -0.417 29.912 30.300 0.047 0.000 0.870 102 R HN 0.366 nan 8.270 nan 0.000 0.445 103 A N 1.201 123.993 122.820 -0.046 0.000 1.972 103 A HA -0.175 4.146 4.320 0.000 0.000 0.219 103 A C 1.310 178.789 177.584 -0.175 0.000 1.169 103 A CA 1.734 53.717 52.037 -0.090 0.000 0.635 103 A CB -0.138 18.812 19.000 -0.085 0.000 0.810 103 A HN 0.152 nan 8.150 nan 0.000 0.446 104 D N -2.035 118.175 120.400 -0.316 0.000 2.277 104 D HA 0.119 4.759 4.640 0.000 0.000 0.209 104 D C 0.499 176.352 176.300 -0.747 0.000 0.970 104 D CA 0.825 54.424 54.000 -0.668 0.000 0.874 104 D CB 0.022 40.128 40.800 -1.157 0.000 0.982 104 D HN 0.480 nan 8.370 nan 0.000 0.504 105 F N 0.130 120.073 119.950 -0.011 0.000 2.798 105 F HA 0.444 4.971 4.527 0.000 0.000 0.328 105 F C 0.477 176.282 175.800 0.009 0.000 1.098 105 F CA -0.701 57.297 58.000 -0.003 0.000 1.172 105 F CB 0.408 39.404 39.000 -0.007 0.000 1.072 105 F HN -0.234 nan 8.300 nan 0.000 0.555 106 A N 0.221 123.115 122.820 0.124 0.000 2.324 106 A HA 0.667 4.987 4.320 0.000 0.000 0.330 106 A C 0.936 178.540 177.584 0.035 0.000 1.165 106 A CA -0.322 51.768 52.037 0.088 0.000 0.813 106 A CB 1.111 20.153 19.000 0.070 0.000 1.197 106 A HN 0.067 nan 8.150 nan 0.000 0.484 107 E N 0.447 120.659 120.200 0.020 0.000 2.166 107 E HA 0.085 4.435 4.350 0.000 0.000 0.192 107 E C 0.581 177.159 176.600 -0.036 0.000 0.967 107 E CA 1.426 57.822 56.400 -0.008 0.000 0.840 107 E CB 0.246 29.943 29.700 -0.006 0.000 0.795 107 E HN 0.816 nan 8.360 nan 0.000 0.470 108 S N -1.574 114.091 115.700 -0.060 0.000 2.636 108 S HA 0.320 4.791 4.470 0.000 0.000 0.268 108 S C 0.898 175.435 174.600 -0.105 0.000 1.159 108 S CA -0.687 57.464 58.200 -0.083 0.000 0.815 108 S CB 0.044 63.181 63.200 -0.104 0.000 1.130 108 S HN -0.042 nan 8.310 nan 0.000 0.471 109 I N 0.960 121.464 120.570 -0.110 0.000 2.194 109 I HA -0.206 3.964 4.170 0.000 0.000 0.246 109 I C 1.685 177.690 176.117 -0.187 0.000 1.093 109 I CA 1.778 63.002 61.300 -0.127 0.000 1.355 109 I CB -0.635 37.288 38.000 -0.129 0.000 1.046 109 I HN 0.598 nan 8.210 nan 0.000 0.413 110 D N 1.337 121.589 120.400 -0.247 0.000 2.103 110 D HA 0.012 4.653 4.640 0.000 0.000 0.199 110 D C 1.180 177.081 176.300 -0.665 0.000 0.978 110 D CA 1.240 55.002 54.000 -0.398 0.000 0.829 110 D CB -0.084 40.493 40.800 -0.371 0.000 0.981 110 D HN 0.314 nan 8.370 nan 0.000 0.464 111 A N 1.393 123.894 122.820 -0.531 0.000 2.838 111 A HA 0.264 4.584 4.320 0.000 0.000 0.337 111 A C 0.094 177.616 177.584 -0.104 0.000 1.383 111 A CA -0.597 51.149 52.037 -0.485 0.000 0.985 111 A CB -0.532 18.293 19.000 -0.292 0.000 1.157 111 A HN 0.147 nan 8.150 nan 0.000 0.497 112 N N 0.925 119.615 118.700 -0.016 0.000 2.401 112 N HA 0.387 5.127 4.740 0.000 0.000 0.264 112 N C 0.651 176.244 175.510 0.139 0.000 1.238 112 N CA 0.391 53.473 53.050 0.054 0.000 0.889 112 N CB 0.316 38.813 38.487 0.017 0.000 1.196 112 N HN 1.097 nan 8.380 nan 0.000 0.511 113 A N -1.050 121.888 122.820 0.196 0.000 2.617 113 A HA -0.246 4.074 4.320 0.000 0.000 0.236 113 A C 0.329 178.021 177.584 0.180 0.000 0.551 113 A CA 1.785 53.934 52.037 0.187 0.000 1.144 113 A CB -2.310 16.801 19.000 0.184 0.000 1.384 113 A HN 1.177 nan 8.150 nan 0.000 0.694 114 V N -3.641 116.392 119.914 0.197 0.000 3.012 114 V HA 0.775 4.896 4.120 0.000 0.000 0.307 114 V C -0.663 175.577 176.094 0.243 0.000 1.166 114 V CA -0.001 62.425 62.300 0.210 0.000 0.974 114 V CB 1.573 33.526 31.823 0.216 0.000 1.040 114 V HN 1.498 nan 8.190 nan 0.000 0.428 115 H N 1.276 120.442 119.070 0.160 0.000 2.569 115 H HA 0.894 5.450 4.556 0.000 0.000 0.357 115 H C -0.119 175.293 175.328 0.140 0.000 1.153 115 H CA 0.392 56.545 56.048 0.176 0.000 1.193 115 H CB 2.181 32.069 29.762 0.210 0.000 1.602 115 H HN 1.314 nan 8.280 nan 0.000 0.523 116 G N 1.847 110.262 108.800 -0.641 0.000 2.638 116 G HA2 0.385 4.345 3.960 0.000 0.000 0.302 116 G HA3 0.385 4.345 3.960 0.000 0.000 0.302 116 G C -1.095 173.484 174.900 -0.536 0.000 1.365 116 G CA -0.885 43.959 45.100 -0.427 0.000 0.987 116 G HN 0.719 nan 8.290 nan 0.000 0.495 117 S N 0.435 116.040 115.700 -0.158 0.000 2.558 117 S HA 0.093 4.563 4.470 0.000 0.000 0.291 117 S C 0.939 175.523 174.600 -0.026 0.000 1.306 117 S CA 0.469 58.673 58.200 0.007 0.000 1.056 117 S CB 1.146 64.401 63.200 0.091 0.000 0.836 117 S HN 0.821 nan 8.310 nan 0.000 0.504 118 D N -0.337 120.071 120.400 0.014 0.000 2.349 118 D HA 0.094 4.734 4.640 0.000 0.000 0.214 118 D C 0.425 176.737 176.300 0.020 0.000 1.063 118 D CA -0.008 54.001 54.000 0.014 0.000 0.847 118 D CB 0.004 40.824 40.800 0.034 0.000 0.933 118 D HN 0.435 nan 8.370 nan 0.000 0.513 119 S N -1.776 113.939 115.700 0.025 0.000 2.611 119 S HA 0.322 4.792 4.470 0.000 0.000 0.268 119 S C 0.504 175.119 174.600 0.025 0.000 1.156 119 S CA -0.872 57.341 58.200 0.022 0.000 0.817 119 S CB 0.483 63.695 63.200 0.021 0.000 1.122 119 S HN -0.041 nan 8.310 nan 0.000 0.466 120 L N 1.107 122.342 121.223 0.021 0.000 2.046 120 L HA -0.049 4.291 4.340 0.000 0.000 0.208 120 L C 2.887 179.774 176.870 0.029 0.000 1.077 120 L CA 2.126 56.979 54.840 0.023 0.000 0.747 120 L CB -0.426 41.644 42.059 0.017 0.000 0.896 120 L HN 0.990 nan 8.230 nan 0.000 0.432 121 E N 0.120 120.335 120.200 0.024 0.000 2.051 121 E HA -0.242 4.108 4.350 0.000 0.000 0.192 121 E C 1.862 178.481 176.600 0.031 0.000 0.991 121 E CA 1.396 57.810 56.400 0.024 0.000 0.799 121 E CB 0.092 29.801 29.700 0.014 0.000 0.748 121 E HN 0.437 nan 8.360 nan 0.000 0.449 122 N N 0.434 119.153 118.700 0.033 0.000 2.270 122 N HA -0.080 4.661 4.740 0.000 0.000 0.181 122 N C 1.608 177.167 175.510 0.081 0.000 1.016 122 N CA 1.081 54.155 53.050 0.041 0.000 0.870 122 N CB -0.397 38.112 38.487 0.037 0.000 0.979 122 N HN 0.267 nan 8.380 nan 0.000 0.431 123 A N 1.641 124.510 122.820 0.081 0.000 1.873 123 A HA -0.237 4.083 4.320 0.000 0.000 0.218 123 A C 2.187 179.840 177.584 0.116 0.000 1.193 123 A CA 1.877 53.975 52.037 0.102 0.000 0.629 123 A CB -0.640 18.398 19.000 0.064 0.000 0.826 123 A HN 0.321 nan 8.150 nan 0.000 0.447 124 K N -0.428 120.022 120.400 0.084 0.000 2.032 124 K HA -0.136 4.184 4.320 0.000 0.000 0.209 124 K C 1.918 178.586 176.600 0.113 0.000 1.048 124 K CA 1.744 58.083 56.287 0.087 0.000 0.927 124 K CB -0.358 32.176 32.500 0.058 0.000 0.712 124 K HN 0.518 nan 8.250 nan 0.000 0.441 125 I N 1.227 121.855 120.570 0.097 0.000 2.163 125 I HA -0.293 3.877 4.170 0.000 0.000 0.243 125 I C 2.210 178.434 176.117 0.178 0.000 1.085 125 I CA 1.643 63.003 61.300 0.100 0.000 1.347 125 I CB -0.255 37.768 38.000 0.038 0.000 1.044 125 I HN 0.302 nan 8.210 nan 0.000 0.408 126 E N 0.684 121.011 120.200 0.211 0.000 2.106 126 E HA -0.177 4.174 4.350 0.000 0.000 0.192 126 E C 2.298 179.197 176.600 0.499 0.000 0.984 126 E CA 1.136 57.765 56.400 0.382 0.000 0.806 126 E CB -0.064 29.906 29.700 0.451 0.000 0.750 126 E HN 0.487 nan 8.360 nan 0.000 0.458 127 I N 1.410 122.212 120.570 0.386 0.000 2.179 127 I HA -0.264 3.906 4.170 0.000 0.000 0.242 127 I C 2.177 178.545 176.117 0.419 0.000 1.088 127 I CA 1.312 62.872 61.300 0.434 0.000 1.357 127 I CB -0.152 38.003 38.000 0.258 0.000 1.051 127 I HN 0.078 nan 8.210 nan 0.000 0.409 128 E N 0.066 120.431 120.200 0.275 0.000 2.204 128 E HA -0.227 4.123 4.350 0.000 0.000 0.194 128 E C 1.997 178.688 176.600 0.151 0.000 0.989 128 E CA 0.984 57.500 56.400 0.193 0.000 0.824 128 E CB -0.111 29.664 29.700 0.125 0.000 0.756 128 E HN 0.434 nan 8.360 nan 0.000 0.477 129 F N 0.119 120.085 119.950 0.026 0.000 2.102 129 F HA -0.206 4.321 4.527 0.000 0.000 0.298 129 F C 1.624 177.229 175.800 -0.324 0.000 1.105 129 F CA 1.465 59.367 58.000 -0.162 0.000 1.239 129 F CB 0.003 38.884 39.000 -0.199 0.000 0.991 129 F HN -0.078 nan 8.300 nan 0.000 0.474 130 F N -1.433 118.604 119.950 0.146 0.000 2.473 130 F HA 0.141 4.668 4.527 0.000 0.000 0.294 130 F C 0.284 175.747 175.800 -0.561 0.000 1.103 130 F CA 0.459 58.297 58.000 -0.271 0.000 1.442 130 F CB -0.232 38.506 39.000 -0.436 0.000 1.097 130 F HN -0.266 nan 8.300 nan 0.000 0.547 131 F N 1.178 121.241 119.950 0.188 0.000 2.451 131 F HA 0.355 4.882 4.527 0.000 0.000 0.367 131 F C 0.090 175.919 175.800 0.047 0.000 1.100 131 F CA -1.057 57.006 58.000 0.104 0.000 1.171 131 F CB 0.432 39.494 39.000 0.104 0.000 1.405 131 F HN -0.382 nan 8.300 nan 0.000 0.482 132 K N 2.002 122.471 120.400 0.116 0.000 2.106 132 K HA 0.502 4.822 4.320 0.000 0.000 0.246 132 K C -2.466 174.176 176.600 0.070 0.000 0.987 132 K CA -1.911 54.412 56.287 0.059 0.000 0.904 132 K CB 0.717 33.204 32.500 -0.021 0.000 1.071 132 K HN 0.126 nan 8.250 nan 0.000 0.453 133 P HA 0.047 nan 4.420 nan 0.000 0.261 133 P C -0.633 176.683 177.300 0.028 0.000 1.203 133 P CA 0.326 63.449 63.100 0.038 0.000 0.767 133 P CB 0.293 32.007 31.700 0.024 0.000 0.785 134 N N 1.437 120.158 118.700 0.036 0.000 2.142 134 N HA -0.007 4.733 4.740 0.000 0.000 0.233 134 N C -0.336 175.189 175.510 0.025 0.000 1.335 134 N CA -0.034 53.031 53.050 0.026 0.000 0.837 134 N CB 0.601 39.105 38.487 0.027 0.000 1.238 134 N HN 0.471 nan 8.380 nan 0.000 0.501 135 E N 2.085 122.301 120.200 0.026 0.000 1.941 135 E HA 0.180 4.531 4.350 0.000 0.000 0.275 135 E C -0.128 176.480 176.600 0.013 0.000 1.113 135 E CA -0.296 56.116 56.400 0.020 0.000 0.878 135 E CB 0.133 29.846 29.700 0.020 0.000 1.070 135 E HN 0.190 nan 8.360 nan 0.000 0.399 136 I N 3.759 124.335 120.570 0.010 0.000 2.692 136 I HA 0.019 4.189 4.170 0.000 0.000 0.284 136 I C 0.504 176.624 176.117 0.006 0.000 1.159 136 I CA -0.040 61.263 61.300 0.006 0.000 1.423 136 I CB 0.536 38.539 38.000 0.004 0.000 1.380 136 I HN 0.568 nan 8.210 nan 0.000 0.580 137 C N 0.000 119.303 119.300 0.004 0.000 2.653 137 C HA 0.000 4.460 4.460 0.000 0.000 0.325 137 C CA 0.000 59.020 59.018 0.004 0.000 1.963 137 C CB 0.000 27.743 27.740 0.005 0.000 2.134 137 C HN 0.000 nan 8.230 nan 0.000 0.568