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 3lk4_1_8 DATA FIRST_RESID 2 DATA SEQUENCE SDQQLDCALD LMRRLPPQQI EKNLSDLIDL VPSLCEDLLS SVDQPLKIAR DATA SEQUENCE DKVVGKDYLL CDYNRDGDSY RSPWSNKYDP PLEDGAMPSA RLRKLEVEAN DATA SEQUENCE NAFDQYRDLY FEGGVSSVYL WDLDHGFAGV ILIKKAGDGS KKIKGCWDSI DATA SEQUENCE HVVEVQEXXX XRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GLR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 D N 1.937 122.337 120.400 -0.000 0.000 2.117 3 D HA -0.104 4.536 4.640 0.000 0.000 0.198 3 D C 1.803 178.104 176.300 0.002 0.000 0.982 3 D CA 1.292 55.293 54.000 0.002 0.000 0.828 3 D CB -0.184 40.618 40.800 0.003 0.000 0.967 3 D HN 0.473 nan 8.370 nan 0.000 0.464 4 Q N 0.111 119.911 119.800 0.000 0.000 2.123 4 Q HA -0.139 4.201 4.340 0.000 0.000 0.199 4 Q C 2.158 178.158 176.000 -0.001 0.000 0.966 4 Q CA 0.923 56.726 55.803 0.000 0.000 0.845 4 Q CB 0.083 28.820 28.738 -0.000 0.000 0.907 4 Q HN 0.323 nan 8.270 nan 0.000 0.439 5 Q N -0.104 119.695 119.800 -0.002 0.000 2.119 5 Q HA -0.149 4.192 4.340 0.000 0.000 0.201 5 Q C 2.109 178.108 176.000 -0.003 0.000 0.972 5 Q CA 1.059 56.860 55.803 -0.003 0.000 0.847 5 Q CB -0.034 28.701 28.738 -0.004 0.000 0.903 5 Q HN 0.333 nan 8.270 nan 0.000 0.433 6 L N 1.388 122.610 121.223 -0.002 0.000 2.046 6 L HA -0.199 4.141 4.340 0.000 0.000 0.208 6 L C 1.772 178.643 176.870 0.001 0.000 1.077 6 L CA 1.975 56.814 54.840 -0.001 0.000 0.747 6 L CB -0.575 41.484 42.059 -0.000 0.000 0.896 6 L HN 0.132 nan 8.230 nan 0.000 0.432 7 D N -1.224 119.177 120.400 0.002 0.000 2.117 7 D HA -0.189 4.451 4.640 0.000 0.000 0.197 7 D C 2.191 178.492 176.300 0.002 0.000 0.987 7 D CA 1.568 55.570 54.000 0.003 0.000 0.829 7 D CB -0.187 40.614 40.800 0.003 0.000 0.961 7 D HN 0.484 nan 8.370 nan 0.000 0.460 8 C N 0.338 119.638 119.300 0.000 0.000 2.440 8 C HA 0.159 4.620 4.460 0.000 0.000 0.278 8 C C 2.860 177.850 174.990 -0.001 0.000 1.295 8 C CA 0.621 59.639 59.018 -0.001 0.000 1.738 8 C CB -1.099 26.640 27.740 -0.001 0.000 1.987 8 C HN 0.417 nan 8.230 nan 0.000 0.492 9 A N 0.844 123.663 122.820 -0.001 0.000 1.877 9 A HA -0.118 4.202 4.320 0.000 0.000 0.216 9 A C 2.104 179.688 177.584 0.001 0.000 1.186 9 A CA 1.540 53.577 52.037 -0.001 0.000 0.620 9 A CB -0.635 18.364 19.000 -0.003 0.000 0.822 9 A HN 0.605 nan 8.150 nan 0.000 0.443 10 L N -0.826 120.398 121.223 0.003 0.000 2.046 10 L HA -0.201 4.140 4.340 0.000 0.000 0.208 10 L C 2.389 179.261 176.870 0.003 0.000 1.077 10 L CA 1.847 56.690 54.840 0.005 0.000 0.747 10 L CB -0.710 41.353 42.059 0.007 0.000 0.896 10 L HN 0.493 nan 8.230 nan 0.000 0.432 11 D N 0.156 120.557 120.400 0.002 0.000 2.123 11 D HA -0.238 4.402 4.640 0.000 0.000 0.196 11 D C 2.118 178.417 176.300 -0.001 0.000 0.992 11 D CA 0.947 54.947 54.000 -0.001 0.000 0.833 11 D CB 0.105 40.904 40.800 -0.001 0.000 0.954 11 D HN 0.059 nan 8.370 nan 0.000 0.455 12 L N 0.110 121.333 121.223 0.000 0.000 2.083 12 L HA -0.066 4.274 4.340 0.000 0.000 0.209 12 L C 1.916 178.788 176.870 0.004 0.000 1.083 12 L CA 1.431 56.272 54.840 0.001 0.000 0.752 12 L CB -0.450 41.610 42.059 0.001 0.000 0.899 12 L HN 0.205 nan 8.230 nan 0.000 0.433 13 M N -1.215 118.389 119.600 0.007 0.000 2.549 13 M HA -0.056 4.424 4.480 0.000 0.000 0.260 13 M C 1.790 178.096 176.300 0.010 0.000 1.076 13 M CA 0.907 56.214 55.300 0.013 0.000 1.090 13 M CB -0.940 31.670 32.600 0.016 0.000 1.418 13 M HN 0.199 nan 8.290 nan 0.000 0.486 14 R N -0.071 120.430 120.500 0.002 0.000 2.299 14 R HA 0.072 4.412 4.340 0.000 0.000 0.197 14 R C 1.626 177.919 176.300 -0.011 0.000 0.971 14 R CA 0.518 56.614 56.100 -0.007 0.000 1.030 14 R CB 0.177 30.471 30.300 -0.010 0.000 0.932 14 R HN 0.480 nan 8.270 nan 0.000 0.477 15 R N -0.921 119.576 120.500 -0.005 0.000 2.350 15 R HA 0.281 4.621 4.340 0.000 0.000 0.199 15 R C 0.476 176.774 176.300 -0.003 0.000 0.876 15 R CA -0.226 55.869 56.100 -0.008 0.000 1.062 15 R CB 0.282 30.578 30.300 -0.008 0.000 1.263 15 R HN -0.027 nan 8.270 nan 0.000 0.641 16 L N 3.882 125.108 121.223 0.005 0.000 2.485 16 L HA 0.140 4.480 4.340 0.000 0.000 0.275 16 L C -2.079 174.803 176.870 0.021 0.000 1.207 16 L CA -1.740 53.106 54.840 0.011 0.000 0.855 16 L CB -0.004 42.063 42.059 0.014 0.000 1.114 16 L HN -0.221 nan 8.230 nan 0.000 0.485 17 P HA -0.006 nan 4.420 nan 0.000 0.261 17 P C -1.950 175.397 177.300 0.078 0.000 1.183 17 P CA -0.853 62.270 63.100 0.040 0.000 0.761 17 P CB 0.113 31.834 31.700 0.035 0.000 0.785 18 P HA -0.136 nan 4.420 nan 0.000 0.226 18 P C 1.062 178.559 177.300 0.328 0.000 1.153 18 P CA 1.171 64.419 63.100 0.247 0.000 0.777 18 P CB 0.216 32.057 31.700 0.235 0.000 0.794 19 Q N -0.131 119.804 119.800 0.226 0.000 2.234 19 Q HA -0.150 4.191 4.340 0.000 0.000 0.206 19 Q C 1.270 177.279 176.000 0.014 0.000 0.980 19 Q CA 1.432 57.313 55.803 0.129 0.000 0.869 19 Q CB -0.649 28.146 28.738 0.096 0.000 0.912 19 Q HN 0.300 nan 8.270 nan 0.000 0.436 20 Q N -0.879 118.939 119.800 0.031 0.000 2.206 20 Q HA 0.279 4.620 4.340 0.000 0.000 0.265 20 Q C 0.812 176.814 176.000 0.002 0.000 0.866 20 Q CA -0.100 55.700 55.803 -0.004 0.000 1.073 20 Q CB 0.180 28.920 28.738 0.003 0.000 1.165 20 Q HN 0.346 nan 8.270 nan 0.000 0.465 21 I N 0.115 120.697 120.570 0.018 0.000 2.194 21 I HA -0.404 3.766 4.170 0.000 0.000 0.246 21 I C 1.402 177.523 176.117 0.006 0.000 1.093 21 I CA 1.665 62.994 61.300 0.048 0.000 1.355 21 I CB 0.438 38.518 38.000 0.134 0.000 1.046 21 I HN 0.392 nan 8.210 nan 0.000 0.413 22 E N 0.140 120.318 120.200 -0.036 0.000 2.047 22 E HA -0.285 4.066 4.350 0.000 0.000 0.191 22 E C 2.084 178.670 176.600 -0.023 0.000 0.987 22 E CA 1.153 57.532 56.400 -0.036 0.000 0.799 22 E CB -0.101 29.561 29.700 -0.063 0.000 0.752 22 E HN 0.213 nan 8.360 nan 0.000 0.449 23 K N 1.191 121.576 120.400 -0.025 0.000 2.097 23 K HA -0.108 4.213 4.320 0.000 0.000 0.205 23 K C 1.656 178.251 176.600 -0.009 0.000 1.050 23 K CA 1.136 57.413 56.287 -0.017 0.000 0.938 23 K CB -0.083 32.406 32.500 -0.018 0.000 0.718 23 K HN -0.009 nan 8.250 nan 0.000 0.442 24 N N 0.729 119.428 118.700 -0.002 0.000 2.043 24 N HA -0.192 4.549 4.740 0.000 0.000 0.193 24 N C 1.577 177.088 175.510 0.001 0.000 1.037 24 N CA 1.416 54.468 53.050 0.004 0.000 0.851 24 N CB -0.542 37.953 38.487 0.014 0.000 1.027 24 N HN 0.164 nan 8.380 nan 0.000 0.422 25 L N 1.390 122.614 121.223 0.002 0.000 1.989 25 L HA -0.162 4.178 4.340 0.000 0.000 0.211 25 L C 2.334 179.199 176.870 -0.008 0.000 1.071 25 L CA 2.022 56.861 54.840 -0.002 0.000 0.749 25 L CB -1.232 40.826 42.059 -0.001 0.000 0.890 25 L HN 0.300 nan 8.230 nan 0.000 0.431 26 S N -1.722 113.972 115.700 -0.010 0.000 2.402 26 S HA -0.169 4.301 4.470 0.000 0.000 0.229 26 S C 1.737 176.331 174.600 -0.011 0.000 1.021 26 S CA 1.000 59.194 58.200 -0.012 0.000 0.974 26 S CB -0.804 62.389 63.200 -0.012 0.000 0.800 26 S HN 0.511 nan 8.310 nan 0.000 0.484 27 D N 1.566 121.961 120.400 -0.009 0.000 2.104 27 D HA -0.033 4.608 4.640 0.000 0.000 0.194 27 D C 1.886 178.182 176.300 -0.008 0.000 0.994 27 D CA 0.794 54.789 54.000 -0.008 0.000 0.830 27 D CB -0.556 40.240 40.800 -0.006 0.000 0.959 27 D HN 0.279 nan 8.370 nan 0.000 0.452 28 L N 1.105 122.324 121.223 -0.007 0.000 2.012 28 L HA -0.149 4.191 4.340 0.000 0.000 0.210 28 L C 2.101 178.965 176.870 -0.010 0.000 1.073 28 L CA 1.265 56.100 54.840 -0.007 0.000 0.748 28 L CB -0.677 41.378 42.059 -0.005 0.000 0.891 28 L HN 0.026 nan 8.230 nan 0.000 0.431 29 I N -0.403 120.160 120.570 -0.013 0.000 2.264 29 I HA -0.273 3.897 4.170 0.000 0.000 0.248 29 I C 2.122 178.230 176.117 -0.015 0.000 1.111 29 I CA 1.252 62.542 61.300 -0.016 0.000 1.382 29 I CB -1.441 36.548 38.000 -0.019 0.000 1.060 29 I HN 0.286 nan 8.210 nan 0.000 0.418 30 D N 0.638 121.030 120.400 -0.013 0.000 2.144 30 D HA -0.135 4.505 4.640 0.000 0.000 0.200 30 D C 2.189 178.483 176.300 -0.011 0.000 0.978 30 D CA 0.754 54.746 54.000 -0.012 0.000 0.833 30 D CB -0.237 40.556 40.800 -0.011 0.000 0.961 30 D HN 0.187 nan 8.370 nan 0.000 0.470 31 L N 0.157 121.374 121.223 -0.010 0.000 2.046 31 L HA -0.057 4.283 4.340 0.000 0.000 0.208 31 L C 0.674 177.538 176.870 -0.009 0.000 1.077 31 L CA 1.286 56.121 54.840 -0.008 0.000 0.747 31 L CB 0.266 42.321 42.059 -0.007 0.000 0.896 31 L HN -0.194 nan 8.230 nan 0.000 0.432 32 V N 0.440 120.348 119.914 -0.011 0.000 2.384 32 V HA 0.247 4.367 4.120 0.000 0.000 0.257 32 V C -1.650 174.435 176.094 -0.014 0.000 0.969 32 V CA -0.774 61.520 62.300 -0.011 0.000 0.910 32 V CB 0.644 32.461 31.823 -0.010 0.000 1.150 32 V HN 0.091 nan 8.190 nan 0.000 0.481 33 P HA -0.194 nan 4.420 nan 0.000 0.217 33 P C 1.855 179.143 177.300 -0.020 0.000 1.148 33 P CA 1.935 65.025 63.100 -0.018 0.000 0.834 33 P CB 0.198 31.888 31.700 -0.017 0.000 0.783 34 S N -1.574 114.115 115.700 -0.018 0.000 2.481 34 S HA -0.040 4.430 4.470 0.000 0.000 0.231 34 S C 1.564 176.152 174.600 -0.021 0.000 0.996 34 S CA 0.719 58.908 58.200 -0.019 0.000 0.942 34 S CB -1.204 61.987 63.200 -0.015 0.000 0.768 34 S HN 0.132 nan 8.310 nan 0.000 0.520 35 L N 0.840 122.051 121.223 -0.020 0.000 2.653 35 L HA 0.226 4.566 4.340 0.000 0.000 0.231 35 L C 2.311 179.164 176.870 -0.028 0.000 1.153 35 L CA -0.240 54.588 54.840 -0.021 0.000 0.933 35 L CB -0.335 41.714 42.059 -0.017 0.000 1.175 35 L HN 0.509 nan 8.230 nan 0.000 0.473 36 C N 0.551 119.832 119.300 -0.032 0.000 2.393 36 C HA -0.254 4.206 4.460 0.000 0.000 0.276 36 C C 2.676 177.636 174.990 -0.051 0.000 1.215 36 C CA 2.008 61.002 59.018 -0.039 0.000 1.743 36 C CB -0.234 27.482 27.740 -0.040 0.000 2.044 36 C HN 0.697 nan 8.230 nan 0.000 0.464 37 E N -0.245 119.922 120.200 -0.055 0.000 2.072 37 E HA -0.213 4.137 4.350 0.000 0.000 0.191 37 E C 1.708 178.266 176.600 -0.071 0.000 0.985 37 E CA 1.681 58.038 56.400 -0.071 0.000 0.801 37 E CB -0.204 29.456 29.700 -0.068 0.000 0.750 37 E HN 0.624 nan 8.360 nan 0.000 0.452 38 D N 0.457 120.828 120.400 -0.050 0.000 2.097 38 D HA -0.154 4.486 4.640 0.000 0.000 0.195 38 D C 2.140 178.415 176.300 -0.041 0.000 0.989 38 D CA 0.877 54.854 54.000 -0.039 0.000 0.827 38 D CB -0.227 40.559 40.800 -0.023 0.000 0.966 38 D HN 0.231 nan 8.370 nan 0.000 0.456 39 L N 0.300 121.500 121.223 -0.038 0.000 2.017 39 L HA -0.135 4.206 4.340 0.000 0.000 0.208 39 L C 2.598 179.438 176.870 -0.049 0.000 1.073 39 L CA 0.635 55.455 54.840 -0.033 0.000 0.745 39 L CB -0.394 41.650 42.059 -0.026 0.000 0.894 39 L HN 0.040 nan 8.230 nan 0.000 0.432 40 L N -0.350 120.833 121.223 -0.067 0.000 2.189 40 L HA -0.221 4.119 4.340 0.000 0.000 0.214 40 L C 2.661 179.442 176.870 -0.148 0.000 1.097 40 L CA 1.623 56.406 54.840 -0.094 0.000 0.764 40 L CB -0.514 41.482 42.059 -0.105 0.000 0.900 40 L HN 0.450 nan 8.230 nan 0.000 0.436 41 S N -2.336 113.271 115.700 -0.154 0.000 2.492 41 S HA -0.019 4.451 4.470 0.000 0.000 0.218 41 S C 1.796 176.326 174.600 -0.117 0.000 1.016 41 S CA 0.358 58.419 58.200 -0.231 0.000 0.916 41 S CB 0.165 63.236 63.200 -0.214 0.000 0.791 41 S HN 0.425 nan 8.310 nan 0.000 0.513 42 S N 0.350 116.023 115.700 -0.046 0.000 2.512 42 S HA 0.345 4.815 4.470 0.000 0.000 0.216 42 S C 0.245 174.855 174.600 0.016 0.000 1.006 42 S CA -0.302 57.904 58.200 0.010 0.000 0.915 42 S CB -0.026 63.184 63.200 0.017 0.000 0.824 42 S HN 0.246 nan 8.310 nan 0.000 0.497 43 V N 4.141 124.053 119.914 -0.002 0.000 2.334 43 V HA 0.294 4.414 4.120 0.000 0.000 0.267 43 V C -0.427 175.681 176.094 0.024 0.000 1.040 43 V CA -0.826 61.482 62.300 0.012 0.000 0.866 43 V CB 0.507 32.333 31.823 0.005 0.000 1.019 43 V HN 0.310 nan 8.190 nan 0.000 0.468 44 D N 4.195 124.624 120.400 0.048 0.000 2.423 44 D HA 0.258 4.898 4.640 0.000 0.000 0.238 44 D C 0.061 176.407 176.300 0.077 0.000 1.142 44 D CA 0.303 54.344 54.000 0.069 0.000 0.884 44 D CB 0.877 41.722 40.800 0.074 0.000 1.199 44 D HN 0.447 nan 8.370 nan 0.000 0.438 45 Q N 0.782 120.632 119.800 0.083 0.000 2.421 45 Q HA 0.383 4.724 4.340 0.000 0.000 0.280 45 Q C -2.508 173.549 176.000 0.095 0.000 1.085 45 Q CA -1.782 54.068 55.803 0.077 0.000 0.807 45 Q CB 1.862 30.621 28.738 0.034 0.000 1.405 45 Q HN 0.092 nan 8.270 nan 0.000 0.419 46 P HA 0.032 nan 4.420 nan 0.000 0.265 46 P C -0.439 176.883 177.300 0.036 0.000 1.187 46 P CA 0.197 63.345 63.100 0.079 0.000 0.766 46 P CB 0.410 32.052 31.700 -0.095 0.000 0.820 47 L N 2.829 124.089 121.223 0.061 0.000 2.397 47 L HA 0.246 4.586 4.340 0.000 0.000 0.271 47 L C 0.994 177.851 176.870 -0.023 0.000 1.148 47 L CA -0.028 54.832 54.840 0.032 0.000 0.825 47 L CB 0.135 42.235 42.059 0.068 0.000 1.117 47 L HN 0.259 nan 8.230 nan 0.000 0.456 48 K N 3.339 123.692 120.400 -0.078 0.000 2.156 48 K HA 0.593 4.913 4.320 0.000 0.000 0.254 48 K C -0.823 175.685 176.600 -0.154 0.000 0.950 48 K CA -0.670 55.542 56.287 -0.126 0.000 0.849 48 K CB 2.144 34.535 32.500 -0.182 0.000 1.100 48 K HN 0.416 nan 8.250 nan 0.000 0.434 49 I N 2.231 122.717 120.570 -0.141 0.000 2.331 49 I HA 0.296 4.466 4.170 0.000 0.000 0.292 49 I C -0.087 175.883 176.117 -0.244 0.000 0.998 49 I CA -0.327 60.878 61.300 -0.159 0.000 1.267 49 I CB 1.571 39.525 38.000 -0.077 0.000 1.386 49 I HN 0.640 nan 8.210 nan 0.000 0.476 50 A N 5.903 128.464 122.820 -0.433 0.000 2.350 50 A HA 0.875 5.195 4.320 0.000 0.000 0.318 50 A C -0.648 176.752 177.584 -0.307 0.000 1.132 50 A CA -0.712 51.048 52.037 -0.461 0.000 0.811 50 A CB 1.550 20.105 19.000 -0.742 0.000 1.313 50 A HN 0.692 nan 8.150 nan 0.000 0.454 51 R N 0.931 121.406 120.500 -0.043 0.000 2.343 51 R HA 0.391 4.731 4.340 0.000 0.000 0.320 51 R C -1.289 175.218 176.300 0.346 0.000 0.956 51 R CA -0.300 55.886 56.100 0.143 0.000 0.836 51 R CB 1.040 31.388 30.300 0.080 0.000 1.151 51 R HN 0.599 nan 8.270 nan 0.000 0.450 52 D N 3.901 124.582 120.400 0.469 0.000 2.402 52 D HA 0.079 4.719 4.640 0.000 0.000 0.235 52 D C -0.036 176.373 176.300 0.182 0.000 1.226 52 D CA 0.119 54.327 54.000 0.347 0.000 0.918 52 D CB 0.808 41.795 40.800 0.313 0.000 1.043 52 D HN 0.656 nan 8.370 nan 0.000 0.506 53 K N 1.838 122.325 120.400 0.146 0.000 2.147 53 K HA -0.087 4.233 4.320 0.000 0.000 0.205 53 K C 1.859 178.500 176.600 0.068 0.000 1.049 53 K CA 0.780 57.123 56.287 0.092 0.000 0.936 53 K CB 0.292 32.841 32.500 0.081 0.000 0.722 53 K HN 0.271 nan 8.250 nan 0.000 0.446 54 V N 0.600 120.557 119.914 0.072 0.000 2.270 54 V HA -0.190 3.930 4.120 0.000 0.000 0.245 54 V C 2.025 178.145 176.094 0.042 0.000 1.043 54 V CA 1.564 63.896 62.300 0.054 0.000 1.014 54 V CB -0.164 31.692 31.823 0.055 0.000 0.645 54 V HN 0.072 nan 8.190 nan 0.000 0.447 55 V N -0.100 119.845 119.914 0.051 0.000 3.506 55 V HA 0.344 4.465 4.120 0.000 0.000 0.263 55 V C 1.556 177.632 176.094 -0.030 0.000 1.203 55 V CA 0.848 63.157 62.300 0.015 0.000 1.133 55 V CB -0.561 31.284 31.823 0.036 0.000 0.802 55 V HN 0.758 nan 8.190 nan 0.000 0.459 56 G N 1.364 110.163 108.800 -0.001 0.000 2.333 56 G HA2 -0.263 3.697 3.960 0.000 0.000 0.296 56 G HA3 -0.263 3.697 3.960 0.000 0.000 0.296 56 G C -0.125 174.733 174.900 -0.069 0.000 1.059 56 G CA 0.434 45.524 45.100 -0.017 0.000 1.050 56 G HN 0.513 nan 8.290 nan 0.000 0.508 57 K N -0.352 120.014 120.400 -0.057 0.000 2.502 57 K HA 0.363 4.683 4.320 0.000 0.000 0.257 57 K C -1.007 175.665 176.600 0.120 0.000 0.938 57 K CA -1.129 55.071 56.287 -0.145 0.000 0.819 57 K CB 1.635 33.738 32.500 -0.661 0.000 1.333 57 K HN 0.085 nan 8.250 nan 0.000 0.434 58 D N 1.501 121.988 120.400 0.145 0.000 2.313 58 D HA 0.255 4.895 4.640 0.000 0.000 0.247 58 D C -0.598 176.038 176.300 0.560 0.000 1.094 58 D CA 0.482 54.638 54.000 0.259 0.000 0.925 58 D CB 0.643 41.518 40.800 0.125 0.000 1.188 58 D HN 0.324 nan 8.370 nan 0.000 0.430 59 Y N -1.686 118.790 120.300 0.293 0.000 2.625 59 Y HA 0.595 5.146 4.550 0.001 0.000 0.338 59 Y C -1.704 174.294 175.900 0.162 0.000 1.123 59 Y CA -1.315 56.956 58.100 0.285 0.000 1.046 59 Y CB 0.758 39.369 38.460 0.251 0.000 1.299 59 Y HN 0.148 nan 8.280 nan 0.000 0.464 60 L N 3.174 124.532 121.223 0.226 0.000 2.317 60 L HA 0.560 4.901 4.340 0.000 0.000 0.281 60 L C -0.744 176.194 176.870 0.114 0.000 1.024 60 L CA -0.914 53.981 54.840 0.093 0.000 0.810 60 L CB 1.645 43.789 42.059 0.141 0.000 1.240 60 L HN 0.574 nan 8.230 nan 0.000 0.427 61 L N 3.284 124.437 121.223 -0.117 0.000 2.295 61 L HA 0.664 5.004 4.340 0.000 0.000 0.285 61 L C -0.118 176.707 176.870 -0.076 0.000 1.035 61 L CA -0.526 54.159 54.840 -0.259 0.000 0.806 61 L CB 1.445 43.039 42.059 -0.775 0.000 1.214 61 L HN 0.821 nan 8.230 nan 0.000 0.426 62 C N -0.616 118.732 119.300 0.080 0.000 3.293 62 C HA 0.341 4.801 4.460 0.000 0.000 0.362 62 C C 1.141 176.237 174.990 0.177 0.000 1.539 62 C CA -0.675 58.425 59.018 0.136 0.000 1.201 62 C CB 1.449 29.302 27.740 0.189 0.000 1.770 62 C HN 0.879 nan 8.230 nan 0.000 0.440 63 D N -0.956 119.452 120.400 0.014 0.000 2.218 63 D HA -0.063 4.577 4.640 0.000 0.000 0.204 63 D C 1.359 177.508 176.300 -0.251 0.000 0.976 63 D CA 1.642 55.551 54.000 -0.153 0.000 0.853 63 D CB -0.197 40.412 40.800 -0.317 0.000 0.939 63 D HN 0.677 nan 8.370 nan 0.000 0.481 64 Y N 0.082 120.331 120.300 -0.085 0.000 2.439 64 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 64 Y C 1.569 177.312 175.900 -0.262 0.000 1.130 64 Y CA 0.924 58.899 58.100 -0.208 0.000 1.254 64 Y CB -0.182 38.216 38.460 -0.104 0.000 1.000 64 Y HN 0.131 nan 8.280 nan 0.000 0.554 65 N N 0.192 118.788 118.700 -0.173 0.000 2.273 65 N HA 0.042 4.782 4.740 0.000 0.000 0.231 65 N C -0.127 175.305 175.510 -0.131 0.000 1.134 65 N CA -0.112 52.706 53.050 -0.388 0.000 0.856 65 N CB 0.046 37.823 38.487 -1.183 0.000 1.068 65 N HN 0.200 nan 8.380 nan 0.000 0.510 66 R N 0.324 120.734 120.500 -0.150 0.000 2.428 66 R HA 0.299 4.639 4.340 0.000 0.000 0.294 66 R C -1.560 174.624 176.300 -0.194 0.000 1.000 66 R CA -0.371 55.509 56.100 -0.366 0.000 0.960 66 R CB 0.859 30.843 30.300 -0.526 0.000 1.076 66 R HN -0.038 nan 8.270 nan 0.000 0.475 67 D N 2.367 122.645 120.400 -0.205 0.000 2.736 67 D HA 0.331 4.972 4.640 0.000 0.000 0.243 67 D C 0.430 176.550 176.300 -0.299 0.000 1.304 67 D CA 0.857 54.704 54.000 -0.255 0.000 0.934 67 D CB 1.607 42.175 40.800 -0.386 0.000 1.382 67 D HN 0.768 nan 8.370 nan 0.000 0.571 68 G N 4.508 113.164 108.800 -0.240 0.000 2.629 68 G HA2 -0.304 3.657 3.960 0.000 0.000 0.313 68 G HA3 -0.304 3.657 3.960 0.000 0.000 0.313 68 G C 0.456 175.231 174.900 -0.208 0.000 1.217 68 G CA 0.569 45.551 45.100 -0.197 0.000 0.994 68 G HN 0.597 nan 8.290 nan 0.000 0.549 69 D N 1.288 121.588 120.400 -0.167 0.000 2.402 69 D HA 0.359 4.999 4.640 0.000 0.000 0.216 69 D C 0.548 176.779 176.300 -0.114 0.000 1.128 69 D CA 0.634 54.556 54.000 -0.130 0.000 0.833 69 D CB 0.567 41.337 40.800 -0.050 0.000 0.971 69 D HN 0.266 nan 8.370 nan 0.000 0.503 70 S N -0.113 115.486 115.700 -0.167 0.000 2.681 70 S HA 0.565 5.036 4.470 0.000 0.000 0.299 70 S C -0.687 173.870 174.600 -0.070 0.000 1.113 70 S CA -0.536 57.667 58.200 0.006 0.000 1.013 70 S CB 1.423 64.671 63.200 0.078 0.000 1.076 70 S HN 0.043 nan 8.310 nan 0.000 0.534 71 Y N 0.318 120.782 120.300 0.274 0.000 2.462 71 Y HA 0.507 5.057 4.550 0.001 0.000 0.346 71 Y C 0.227 176.100 175.900 -0.045 0.000 0.976 71 Y CA -0.885 57.315 58.100 0.165 0.000 1.044 71 Y CB 1.395 39.941 38.460 0.144 0.000 1.230 71 Y HN 0.495 nan 8.280 nan 0.000 0.455 72 R N 1.602 121.914 120.500 -0.315 0.000 2.254 72 R HA 0.406 4.747 4.340 0.000 0.000 0.318 72 R C -0.170 175.904 176.300 -0.377 0.000 1.031 72 R CA -0.262 55.424 56.100 -0.690 0.000 0.905 72 R CB 0.889 30.577 30.300 -1.021 0.000 1.050 72 R HN 0.713 nan 8.270 nan 0.000 0.456 73 S N 4.889 120.271 115.700 -0.530 0.000 2.548 73 S HA 0.202 4.672 4.470 0.000 0.000 0.277 73 S C -1.472 172.884 174.600 -0.407 0.000 1.315 73 S CA -1.487 56.217 58.200 -0.827 0.000 1.050 73 S CB 1.103 63.838 63.200 -0.775 0.000 0.918 73 S HN 0.618 nan 8.310 nan 0.000 0.497 74 P HA 0.075 nan 4.420 nan 0.000 0.236 74 P C 0.399 177.364 177.300 -0.557 0.000 1.177 74 P CA 0.596 63.366 63.100 -0.550 0.000 0.773 74 P CB -0.020 31.091 31.700 -0.982 0.000 0.878 75 W N 1.215 122.453 121.300 -0.102 0.000 2.526 75 W HA 0.017 4.677 4.660 0.000 0.000 0.294 75 W C 2.567 179.048 176.519 -0.063 0.000 1.181 75 W CA 1.020 58.326 57.345 -0.064 0.000 1.373 75 W CB -0.978 28.455 29.460 -0.044 0.000 1.112 75 W HN -0.041 nan 8.180 nan 0.000 0.545 76 S N -0.279 115.476 115.700 0.092 0.000 2.517 76 S HA 0.076 4.546 4.470 0.000 0.000 0.214 76 S C 0.878 175.469 174.600 -0.015 0.000 0.991 76 S CA 0.433 58.659 58.200 0.043 0.000 0.906 76 S CB -0.451 62.769 63.200 0.033 0.000 0.789 76 S HN 0.306 nan 8.310 nan 0.000 0.513 77 N N 1.418 120.074 118.700 -0.074 0.000 2.725 77 N HA -0.154 4.587 4.740 0.000 0.000 0.249 77 N C -1.013 174.443 175.510 -0.091 0.000 1.103 77 N CA 0.864 53.859 53.050 -0.090 0.000 0.707 77 N CB -1.240 37.225 38.487 -0.036 0.000 1.043 77 N HN 0.599 nan 8.380 nan 0.000 0.553 78 K N 0.220 120.554 120.400 -0.111 0.000 2.328 78 K HA 0.288 4.608 4.320 0.000 0.000 0.246 78 K C -0.507 176.028 176.600 -0.109 0.000 0.955 78 K CA -0.597 55.660 56.287 -0.050 0.000 0.817 78 K CB 1.064 33.572 32.500 0.014 0.000 1.208 78 K HN 0.041 nan 8.250 nan 0.000 0.432 79 Y N 0.588 120.890 120.300 0.004 0.000 2.304 79 Y HA 0.107 4.657 4.550 0.000 0.000 0.327 79 Y C 0.294 176.228 175.900 0.056 0.000 1.209 79 Y CA 0.253 58.366 58.100 0.022 0.000 1.299 79 Y CB 0.955 39.414 38.460 -0.002 0.000 1.249 79 Y HN 0.504 nan 8.280 nan 0.000 0.519 80 D N 3.854 124.416 120.400 0.270 0.000 2.686 80 D HA 0.358 4.998 4.640 0.000 0.000 0.249 80 D C -2.971 173.476 176.300 0.245 0.000 1.260 80 D CA -2.384 51.752 54.000 0.228 0.000 0.910 80 D CB 1.737 42.675 40.800 0.230 0.000 1.323 80 D HN 0.061 nan 8.370 nan 0.000 0.561 81 P HA 0.209 nan 4.420 nan 0.000 0.269 81 P C -2.491 174.877 177.300 0.113 0.000 1.209 81 P CA -0.877 62.292 63.100 0.115 0.000 0.776 81 P CB 0.081 31.824 31.700 0.071 0.000 0.876 82 P HA 0.054 nan 4.420 nan 0.000 0.269 82 P C -0.799 176.523 177.300 0.037 0.000 1.211 82 P CA 0.596 63.749 63.100 0.089 0.000 0.781 82 P CB 0.302 32.039 31.700 0.062 0.000 0.877 83 L N 1.587 122.821 121.223 0.018 0.000 2.434 83 L HA 0.236 4.576 4.340 0.000 0.000 0.260 83 L C 0.886 177.724 176.870 -0.053 0.000 0.983 83 L CA -0.242 54.549 54.840 -0.081 0.000 0.820 83 L CB 1.742 43.635 42.059 -0.276 0.000 1.361 83 L HN 0.244 nan 8.230 nan 0.000 0.410 84 E N 0.249 120.410 120.200 -0.065 0.000 2.112 84 E HA -0.025 4.325 4.350 0.000 0.000 0.190 84 E C -0.153 176.421 176.600 -0.044 0.000 0.979 84 E CA 1.121 57.497 56.400 -0.040 0.000 0.814 84 E CB 0.016 29.694 29.700 -0.038 0.000 0.762 84 E HN 0.566 nan 8.360 nan 0.000 0.460 85 D N -0.539 119.812 120.400 -0.081 0.000 2.940 85 D HA 0.177 4.818 4.640 0.000 0.000 0.366 85 D C 0.312 176.536 176.300 -0.127 0.000 1.446 85 D CA -0.459 53.497 54.000 -0.072 0.000 0.780 85 D CB -0.394 40.370 40.800 -0.060 0.000 1.206 85 D HN 0.052 nan 8.370 nan 0.000 0.454 86 G N 0.263 108.942 108.800 -0.203 0.000 2.484 86 G HA2 0.394 4.355 3.960 0.000 0.000 0.235 86 G HA3 0.394 4.355 3.960 0.000 0.000 0.235 86 G C 0.372 175.229 174.900 -0.071 0.000 1.282 86 G CA -0.181 44.659 45.100 -0.434 0.000 0.857 86 G HN 0.516 nan 8.290 nan 0.000 0.571 87 A N 3.120 125.919 122.820 -0.035 0.000 2.491 87 A HA 0.530 4.851 4.320 0.000 0.000 0.261 87 A C 0.511 178.225 177.584 0.218 0.000 1.101 87 A CA 0.145 52.236 52.037 0.090 0.000 0.772 87 A CB 0.034 19.062 19.000 0.047 0.000 1.043 87 A HN 0.557 nan 8.150 nan 0.000 0.501 88 M N 3.423 123.109 119.600 0.143 0.000 2.598 88 M HA 0.443 4.923 4.480 0.000 0.000 0.317 88 M C -2.319 174.040 176.300 0.098 0.000 1.179 88 M CA -2.183 53.192 55.300 0.124 0.000 0.936 88 M CB 1.113 33.773 32.600 0.100 0.000 1.713 88 M HN 0.505 nan 8.290 nan 0.000 0.460 89 P HA 0.226 nan 4.420 nan 0.000 0.274 89 P C -0.270 177.059 177.300 0.049 0.000 1.231 89 P CA -0.268 62.880 63.100 0.080 0.000 0.790 89 P CB 0.334 32.074 31.700 0.067 0.000 0.951 90 S N 0.485 116.208 115.700 0.038 0.000 2.587 90 S HA 0.193 4.663 4.470 0.000 0.000 0.260 90 S C 1.505 176.110 174.600 0.007 0.000 1.353 90 S CA 0.035 58.248 58.200 0.021 0.000 0.995 90 S CB 0.043 63.252 63.200 0.015 0.000 0.912 90 S HN 0.581 nan 8.310 nan 0.000 0.568 91 A N 1.174 123.997 122.820 0.005 0.000 1.902 91 A HA -0.106 4.215 4.320 0.000 0.000 0.217 91 A C 2.338 179.914 177.584 -0.014 0.000 1.181 91 A CA 1.677 53.714 52.037 -0.000 0.000 0.623 91 A CB -0.887 18.115 19.000 0.003 0.000 0.818 91 A HN 0.936 nan 8.150 nan 0.000 0.443 92 R N -1.057 119.431 120.500 -0.020 0.000 2.070 92 R HA -0.111 4.229 4.340 0.000 0.000 0.233 92 R C 2.005 178.260 176.300 -0.075 0.000 1.137 92 R CA 1.688 57.765 56.100 -0.038 0.000 0.945 92 R CB -0.420 29.860 30.300 -0.033 0.000 0.845 92 R HN 0.391 nan 8.270 nan 0.000 0.430 93 L N 1.149 122.320 121.223 -0.087 0.000 2.093 93 L HA -0.100 4.240 4.340 0.000 0.000 0.208 93 L C 2.465 179.276 176.870 -0.098 0.000 1.085 93 L CA 1.623 56.378 54.840 -0.141 0.000 0.755 93 L CB -0.583 41.413 42.059 -0.106 0.000 0.904 93 L HN 0.113 nan 8.230 nan 0.000 0.435 94 R N 0.019 120.490 120.500 -0.047 0.000 2.096 94 R HA -0.152 4.188 4.340 0.000 0.000 0.235 94 R C 2.184 178.461 176.300 -0.038 0.000 1.127 94 R CA 1.673 57.755 56.100 -0.031 0.000 0.968 94 R CB -0.307 29.987 30.300 -0.010 0.000 0.861 94 R HN 0.290 nan 8.270 nan 0.000 0.440 95 K N -0.362 120.016 120.400 -0.037 0.000 2.057 95 K HA -0.129 4.191 4.320 0.000 0.000 0.207 95 K C 1.876 178.451 176.600 -0.041 0.000 1.049 95 K CA 1.439 57.709 56.287 -0.028 0.000 0.931 95 K CB -0.311 32.176 32.500 -0.022 0.000 0.714 95 K HN 0.085 nan 8.250 nan 0.000 0.440 96 L N 1.813 122.988 121.223 -0.081 0.000 2.083 96 L HA -0.168 4.173 4.340 0.000 0.000 0.209 96 L C 2.201 179.021 176.870 -0.083 0.000 1.083 96 L CA 1.744 56.522 54.840 -0.104 0.000 0.752 96 L CB -0.393 41.529 42.059 -0.228 0.000 0.899 96 L HN 0.199 nan 8.230 nan 0.000 0.433 97 E N -1.147 118.999 120.200 -0.089 0.000 2.077 97 E HA -0.181 4.169 4.350 0.000 0.000 0.193 97 E C 2.081 178.643 176.600 -0.063 0.000 0.989 97 E CA 1.536 57.889 56.400 -0.078 0.000 0.800 97 E CB 0.017 29.675 29.700 -0.069 0.000 0.746 97 E HN 0.358 nan 8.360 nan 0.000 0.452 98 V N 1.219 121.111 119.914 -0.038 0.000 2.343 98 V HA -0.251 3.869 4.120 0.000 0.000 0.247 98 V C 2.355 178.471 176.094 0.036 0.000 1.051 98 V CA 2.206 64.507 62.300 0.002 0.000 1.036 98 V CB -0.577 31.262 31.823 0.026 0.000 0.654 98 V HN 0.348 nan 8.190 nan 0.000 0.451 99 E N 0.038 120.251 120.200 0.023 0.000 2.058 99 E HA -0.260 4.091 4.350 0.000 0.000 0.194 99 E C 2.275 178.910 176.600 0.057 0.000 0.997 99 E CA 1.535 57.956 56.400 0.035 0.000 0.801 99 E CB -0.275 29.436 29.700 0.017 0.000 0.746 99 E HN 0.577 nan 8.360 nan 0.000 0.450 100 A N 1.072 123.930 122.820 0.064 0.000 1.933 100 A HA -0.191 4.129 4.320 0.000 0.000 0.218 100 A C 1.933 179.645 177.584 0.213 0.000 1.175 100 A CA 1.417 53.550 52.037 0.160 0.000 0.628 100 A CB -0.532 18.556 19.000 0.147 0.000 0.814 100 A HN 0.258 nan 8.150 nan 0.000 0.444 101 N N 0.308 119.058 118.700 0.084 0.000 2.188 101 N HA -0.128 4.612 4.740 0.000 0.000 0.184 101 N C 1.246 176.902 175.510 0.244 0.000 1.018 101 N CA 1.222 54.317 53.050 0.075 0.000 0.858 101 N CB -0.313 38.064 38.487 -0.184 0.000 0.989 101 N HN 0.459 nan 8.380 nan 0.000 0.426 102 N N 1.396 120.219 118.700 0.205 0.000 2.142 102 N HA -0.067 4.673 4.740 0.000 0.000 0.186 102 N C 1.739 177.325 175.510 0.126 0.000 1.023 102 N CA 0.961 54.120 53.050 0.182 0.000 0.852 102 N CB -0.387 38.172 38.487 0.121 0.000 0.998 102 N HN 0.192 nan 8.380 nan 0.000 0.424 103 A N 0.344 123.206 122.820 0.069 0.000 1.873 103 A HA -0.043 4.277 4.320 0.000 0.000 0.215 103 A C 1.885 179.417 177.584 -0.086 0.000 1.186 103 A CA 1.007 53.009 52.037 -0.059 0.000 0.616 103 A CB -0.817 18.070 19.000 -0.189 0.000 0.823 103 A HN 0.198 nan 8.150 nan 0.000 0.442 104 F N -0.155 119.852 119.950 0.094 0.000 2.558 104 F HA -0.023 4.504 4.527 0.000 0.000 0.298 104 F C 1.977 177.910 175.800 0.222 0.000 1.119 104 F CA 0.973 59.050 58.000 0.129 0.000 1.451 104 F CB -0.084 38.920 39.000 0.008 0.000 1.091 104 F HN 0.193 nan 8.300 nan 0.000 0.563 105 D N 0.168 120.771 120.400 0.338 0.000 2.117 105 D HA -0.158 4.483 4.640 0.000 0.000 0.197 105 D C 2.041 178.468 176.300 0.213 0.000 0.987 105 D CA 1.272 55.442 54.000 0.283 0.000 0.829 105 D CB -0.034 40.930 40.800 0.273 0.000 0.961 105 D HN 0.341 nan 8.370 nan 0.000 0.460 106 Q N -1.164 118.738 119.800 0.169 0.000 2.123 106 Q HA -0.155 4.185 4.340 0.000 0.000 0.199 106 Q C 2.005 178.101 176.000 0.161 0.000 0.966 106 Q CA 0.815 56.689 55.803 0.117 0.000 0.845 106 Q CB -0.231 28.544 28.738 0.063 0.000 0.907 106 Q HN 0.426 nan 8.270 nan 0.000 0.439 107 Y N 1.937 122.288 120.300 0.086 0.000 2.128 107 Y HA -0.298 4.252 4.550 0.001 0.000 0.284 107 Y C 2.521 178.613 175.900 0.319 0.000 1.154 107 Y CA 1.951 60.158 58.100 0.178 0.000 1.149 107 Y CB -0.085 38.468 38.460 0.155 0.000 0.976 107 Y HN -0.069 nan 8.280 nan 0.000 0.505 108 R N 0.200 120.979 120.500 0.464 0.000 2.080 108 R HA -0.232 4.109 4.340 0.000 0.000 0.236 108 R C 1.990 178.456 176.300 0.276 0.000 1.137 108 R CA 2.322 58.664 56.100 0.403 0.000 0.943 108 R CB -0.804 29.660 30.300 0.273 0.000 0.846 108 R HN 0.422 nan 8.270 nan 0.000 0.431 109 D N 0.133 120.632 120.400 0.164 0.000 2.117 109 D HA -0.135 4.505 4.640 0.000 0.000 0.197 109 D C 2.104 178.411 176.300 0.012 0.000 0.987 109 D CA 1.174 55.223 54.000 0.083 0.000 0.829 109 D CB -0.057 40.773 40.800 0.050 0.000 0.961 109 D HN 0.291 nan 8.370 nan 0.000 0.460 110 L N -1.039 120.160 121.223 -0.040 0.000 2.046 110 L HA -0.179 4.161 4.340 0.000 0.000 0.208 110 L C 2.005 178.673 176.870 -0.336 0.000 1.077 110 L CA 1.083 55.804 54.840 -0.197 0.000 0.747 110 L CB -0.384 41.522 42.059 -0.255 0.000 0.896 110 L HN 0.175 nan 8.230 nan 0.000 0.432 111 Y N -2.451 117.676 120.300 -0.288 0.000 2.441 111 Y HA 0.018 4.568 4.550 0.000 0.000 0.288 111 Y C 1.847 177.406 175.900 -0.569 0.000 1.118 111 Y CA 0.672 58.469 58.100 -0.504 0.000 1.215 111 Y CB 0.294 38.273 38.460 -0.802 0.000 1.118 111 Y HN -0.033 nan 8.280 nan 0.000 0.547 112 F N -0.604 119.297 119.950 -0.082 0.000 2.717 112 F HA 0.155 4.682 4.527 0.000 0.000 0.297 112 F C 0.496 176.251 175.800 -0.076 0.000 1.113 112 F CA -0.050 57.881 58.000 -0.114 0.000 1.319 112 F CB 0.066 38.996 39.000 -0.117 0.000 1.097 112 F HN -0.167 nan 8.300 nan 0.000 0.595 113 E N 0.756 121.014 120.200 0.097 0.000 2.360 113 E HA -0.106 4.244 4.350 0.000 0.000 0.238 113 E C 0.556 177.191 176.600 0.059 0.000 1.186 113 E CA 0.347 56.771 56.400 0.039 0.000 0.719 113 E CB -1.602 28.092 29.700 -0.010 0.000 1.236 113 E HN 0.633 nan 8.360 nan 0.000 0.386 114 G N -1.725 107.128 108.800 0.088 0.000 2.339 114 G HA2 0.477 4.437 3.960 0.000 0.000 0.275 114 G HA3 0.477 4.437 3.960 0.000 0.000 0.275 114 G C 0.247 175.190 174.900 0.071 0.000 1.323 114 G CA -0.007 45.135 45.100 0.070 0.000 0.927 114 G HN 1.054 nan 8.290 nan 0.000 0.486 115 G N -2.290 106.539 108.800 0.049 0.000 2.645 115 G HA2 0.306 4.266 3.960 0.000 0.000 0.239 115 G HA3 0.306 4.266 3.960 0.000 0.000 0.239 115 G C -0.265 174.650 174.900 0.026 0.000 1.331 115 G CA 0.615 45.727 45.100 0.020 0.000 0.890 115 G HN 1.935 nan 8.290 nan 0.000 0.572 116 V N 0.183 120.107 119.914 0.017 0.000 2.925 116 V HA 0.821 4.941 4.120 0.000 0.000 0.311 116 V C 0.402 176.541 176.094 0.075 0.000 1.104 116 V CA 0.151 62.497 62.300 0.077 0.000 0.954 116 V CB 1.948 33.830 31.823 0.097 0.000 1.022 116 V HN 1.892 nan 8.190 nan 0.000 0.427 117 S N 1.865 117.662 115.700 0.161 0.000 2.634 117 S HA 0.941 5.412 4.470 0.000 0.000 0.296 117 S C -0.746 173.935 174.600 0.136 0.000 1.104 117 S CA -0.691 57.593 58.200 0.140 0.000 0.920 117 S CB 2.184 65.498 63.200 0.189 0.000 1.111 117 S HN 0.721 nan 8.310 nan 0.000 0.493 118 S N 0.049 115.725 115.700 -0.040 0.000 2.535 118 S HA 0.621 5.092 4.470 0.000 0.000 0.272 118 S C -1.557 172.751 174.600 -0.486 0.000 1.149 118 S CA -0.717 57.284 58.200 -0.331 0.000 0.888 118 S CB 1.653 64.667 63.200 -0.310 0.000 1.110 118 S HN 0.823 nan 8.310 nan 0.000 0.463 119 V N 2.929 122.414 119.914 -0.715 0.000 2.531 119 V HA 0.561 4.682 4.120 0.000 0.000 0.301 119 V C -1.743 173.926 176.094 -0.708 0.000 1.034 119 V CA -0.613 61.358 62.300 -0.549 0.000 0.865 119 V CB 1.248 32.889 31.823 -0.302 0.000 0.995 119 V HN 0.910 nan 8.190 nan 0.000 0.424 120 Y N 4.575 124.870 120.300 -0.009 0.000 2.376 120 Y HA 0.740 5.290 4.550 0.000 0.000 0.340 120 Y C -0.116 175.886 175.900 0.170 0.000 0.965 120 Y CA -0.808 57.333 58.100 0.068 0.000 1.078 120 Y CB 1.785 40.321 38.460 0.125 0.000 1.193 120 Y HN 0.407 nan 8.280 nan 0.000 0.452 121 L N 2.815 124.208 121.223 0.284 0.000 2.322 121 L HA 0.649 4.989 4.340 0.000 0.000 0.269 121 L C -1.094 176.015 176.870 0.399 0.000 1.012 121 L CA -0.936 54.027 54.840 0.204 0.000 0.815 121 L CB 1.970 44.024 42.059 -0.008 0.000 1.295 121 L HN 0.837 nan 8.230 nan 0.000 0.438 122 W N -0.332 121.032 121.300 0.107 0.000 3.213 122 W HA 0.472 5.132 4.660 0.000 0.000 0.318 122 W C -1.334 175.256 176.519 0.118 0.000 1.248 122 W CA -0.823 56.579 57.345 0.095 0.000 1.187 122 W CB 0.508 30.028 29.460 0.100 0.000 1.403 122 W HN 0.232 nan 8.180 nan 0.000 0.556 123 D N 2.393 122.942 120.400 0.248 0.000 2.382 123 D HA 0.340 4.980 4.640 0.000 0.000 0.245 123 D C -0.086 176.295 176.300 0.135 0.000 1.120 123 D CA 0.399 54.483 54.000 0.139 0.000 0.890 123 D CB 1.357 42.229 40.800 0.119 0.000 1.201 123 D HN 0.379 nan 8.370 nan 0.000 0.433 124 L N 1.071 122.323 121.223 0.048 0.000 2.256 124 L HA 0.160 4.500 4.340 0.000 0.000 0.261 124 L C 1.345 178.206 176.870 -0.016 0.000 1.022 124 L CA -0.918 53.940 54.840 0.030 0.000 0.828 124 L CB 1.487 43.525 42.059 -0.036 0.000 1.374 124 L HN 0.213 nan 8.230 nan 0.000 0.436 125 D N -0.567 119.798 120.400 -0.059 0.000 2.103 125 D HA -0.190 4.450 4.640 0.000 0.000 0.190 125 D C 1.208 177.291 176.300 -0.362 0.000 0.997 125 D CA 1.834 55.694 54.000 -0.233 0.000 0.833 125 D CB 0.217 40.848 40.800 -0.281 0.000 0.961 125 D HN 0.374 nan 8.370 nan 0.000 0.447 126 H N -1.445 117.617 119.070 -0.012 0.000 2.469 126 H HA 0.511 5.067 4.556 0.000 0.000 0.286 126 H C 0.885 176.185 175.328 -0.048 0.000 1.106 126 H CA 0.418 56.453 56.048 -0.022 0.000 1.055 126 H CB 0.768 30.512 29.762 -0.031 0.000 1.618 126 H HN 0.212 nan 8.280 nan 0.000 0.559 127 G N 0.715 109.525 108.800 0.016 0.000 2.601 127 G HA2 0.206 4.166 3.960 0.000 0.000 0.080 127 G HA3 0.206 4.166 3.960 0.000 0.000 0.080 127 G C -1.594 173.324 174.900 0.031 0.000 1.046 127 G CA -0.208 44.875 45.100 -0.029 0.000 1.143 127 G HN 0.204 nan 8.290 nan 0.000 0.507 128 F N -1.244 118.569 119.950 -0.230 0.000 2.741 128 F HA 0.921 5.449 4.527 0.000 0.000 0.311 128 F C -0.395 175.133 175.800 -0.455 0.000 1.149 128 F CA -0.853 56.959 58.000 -0.314 0.000 0.930 128 F CB 1.070 39.905 39.000 -0.275 0.000 1.312 128 F HN 1.381 nan 8.300 nan 0.000 0.450 129 A N 0.277 122.739 122.820 -0.596 0.000 2.437 129 A HA 1.056 5.376 4.320 0.000 0.000 0.292 129 A C -0.506 176.502 177.584 -0.960 0.000 1.173 129 A CA -0.611 50.855 52.037 -0.950 0.000 0.785 129 A CB 1.375 19.546 19.000 -1.382 0.000 1.351 129 A HN 2.111 nan 8.150 nan 0.000 0.431 130 G N -1.757 106.565 108.800 -0.797 0.000 2.576 130 G HA2 0.609 4.570 3.960 0.000 0.000 0.290 130 G HA3 0.609 4.570 3.960 0.000 0.000 0.290 130 G C -1.960 172.841 174.900 -0.166 0.000 1.442 130 G CA 0.093 44.973 45.100 -0.366 0.000 0.792 130 G HN 1.712 nan 8.290 nan 0.000 0.491 131 V N 0.292 120.220 119.914 0.023 0.000 2.588 131 V HA 0.762 4.883 4.120 0.000 0.000 0.304 131 V C -1.151 174.890 176.094 -0.089 0.000 1.042 131 V CA -0.876 61.395 62.300 -0.048 0.000 0.877 131 V CB 1.458 33.229 31.823 -0.086 0.000 0.996 131 V HN 0.609 nan 8.190 nan 0.000 0.425 132 I N 7.396 127.874 120.570 -0.154 0.000 2.339 132 I HA 0.494 4.664 4.170 0.000 0.000 0.290 132 I C -0.343 175.725 176.117 -0.082 0.000 0.994 132 I CA 0.053 61.177 61.300 -0.292 0.000 1.191 132 I CB 1.533 39.123 38.000 -0.682 0.000 1.343 132 I HN 0.429 nan 8.210 nan 0.000 0.458 133 L N 7.305 128.491 121.223 -0.062 0.000 2.346 133 L HA 0.676 5.017 4.340 0.000 0.000 0.276 133 L C -0.647 176.246 176.870 0.039 0.000 1.006 133 L CA -0.551 54.312 54.840 0.038 0.000 0.817 133 L CB 1.597 43.709 42.059 0.090 0.000 1.272 133 L HN 0.432 nan 8.230 nan 0.000 0.421 134 I N 2.787 123.396 120.570 0.065 0.000 2.582 134 I HA 0.417 4.587 4.170 0.000 0.000 0.292 134 I C -0.698 175.422 176.117 0.005 0.000 1.066 134 I CA -0.676 60.602 61.300 -0.036 0.000 1.053 134 I CB 2.412 40.286 38.000 -0.209 0.000 1.241 134 I HN 0.409 nan 8.210 nan 0.000 0.421 135 K N 5.282 125.663 120.400 -0.032 0.000 2.463 135 K HA 0.605 4.925 4.320 0.000 0.000 0.255 135 K C -1.305 175.303 176.600 0.014 0.000 0.942 135 K CA -0.665 55.656 56.287 0.057 0.000 0.814 135 K CB 1.440 33.978 32.500 0.064 0.000 1.122 135 K HN 0.407 nan 8.250 nan 0.000 0.425 136 K N 2.713 123.177 120.400 0.107 0.000 2.541 136 K HA 0.723 5.043 4.320 0.000 0.000 0.250 136 K C -1.670 175.041 176.600 0.185 0.000 0.950 136 K CA -0.475 55.876 56.287 0.107 0.000 0.805 136 K CB 1.799 34.359 32.500 0.100 0.000 1.166 136 K HN 0.602 nan 8.250 nan 0.000 0.430 137 A N 2.795 125.696 122.820 0.134 0.000 2.306 137 A HA 0.706 5.026 4.320 0.000 0.000 0.314 137 A C 0.291 177.951 177.584 0.127 0.000 1.164 137 A CA -0.208 51.909 52.037 0.134 0.000 0.822 137 A CB 0.761 19.815 19.000 0.090 0.000 1.130 137 A HN 0.827 nan 8.150 nan 0.000 0.496 138 G N 0.362 109.244 108.800 0.136 0.000 2.569 138 G HA2 0.364 4.325 3.960 0.000 0.000 0.249 138 G HA3 0.364 4.325 3.960 0.000 0.000 0.249 138 G C 0.223 175.171 174.900 0.080 0.000 1.216 138 G CA 0.313 45.480 45.100 0.113 0.000 0.845 138 G HN 0.805 nan 8.290 nan 0.000 0.568 139 D N -1.252 119.186 120.400 0.063 0.000 2.349 139 D HA 0.154 4.795 4.640 0.000 0.000 0.224 139 D C 1.655 177.981 176.300 0.043 0.000 1.029 139 D CA 0.629 54.657 54.000 0.047 0.000 0.879 139 D CB -0.140 40.682 40.800 0.035 0.000 0.906 139 D HN 1.028 nan 8.370 nan 0.000 0.528 140 G N -0.453 108.378 108.800 0.052 0.000 2.143 140 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 140 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 140 G C 0.371 175.295 174.900 0.040 0.000 0.981 140 G CA 0.198 45.327 45.100 0.048 0.000 0.665 140 G HN 0.425 nan 8.290 nan 0.000 0.528 141 S N 0.292 116.013 115.700 0.036 0.000 2.566 141 S HA 0.358 4.828 4.470 0.000 0.000 0.280 141 S C 1.286 175.902 174.600 0.027 0.000 1.343 141 S CA 0.773 58.989 58.200 0.026 0.000 1.036 141 S CB 0.505 63.717 63.200 0.020 0.000 0.866 141 S HN 0.608 nan 8.310 nan 0.000 0.526 142 K N 1.023 121.436 120.400 0.021 0.000 3.020 142 K HA -0.238 4.083 4.320 0.000 0.000 0.266 142 K C -0.147 176.469 176.600 0.027 0.000 1.067 142 K CA 0.963 57.262 56.287 0.020 0.000 0.780 142 K CB -1.487 31.022 32.500 0.015 0.000 1.220 142 K HN 0.770 nan 8.250 nan 0.000 0.483 143 K N -1.336 119.082 120.400 0.030 0.000 3.209 143 K HA -0.204 4.116 4.320 0.000 0.000 0.289 143 K C -0.201 176.426 176.600 0.045 0.000 1.191 143 K CA 1.334 57.642 56.287 0.034 0.000 0.851 143 K CB -1.056 31.462 32.500 0.030 0.000 1.242 143 K HN 0.292 nan 8.250 nan 0.000 0.480 144 I N 1.451 122.053 120.570 0.052 0.000 2.362 144 I HA 0.211 4.381 4.170 0.000 0.000 0.289 144 I C 0.213 176.379 176.117 0.081 0.000 0.994 144 I CA -0.604 60.739 61.300 0.071 0.000 1.158 144 I CB 1.502 39.548 38.000 0.077 0.000 1.315 144 I HN -0.060 nan 8.210 nan 0.000 0.451 145 K N 4.049 124.504 120.400 0.091 0.000 2.227 145 K HA 0.631 4.951 4.320 0.000 0.000 0.280 145 K C 0.208 176.892 176.600 0.141 0.000 1.041 145 K CA -0.116 56.231 56.287 0.099 0.000 0.905 145 K CB 1.631 34.180 32.500 0.082 0.000 1.068 145 K HN 0.857 nan 8.250 nan 0.000 0.470 146 G N 0.662 109.554 108.800 0.154 0.000 2.563 146 G HA2 0.590 4.550 3.960 0.000 0.000 0.302 146 G HA3 0.590 4.550 3.960 0.000 0.000 0.302 146 G C -1.525 173.516 174.900 0.234 0.000 1.301 146 G CA -0.476 44.749 45.100 0.207 0.000 0.965 146 G HN 0.670 nan 8.290 nan 0.000 0.480 147 C N 2.045 121.537 119.300 0.321 0.000 2.880 147 C HA 0.835 5.296 4.460 0.000 0.000 0.320 147 C C -1.871 173.392 174.990 0.456 0.000 1.176 147 C CA -0.794 58.444 59.018 0.366 0.000 1.390 147 C CB 1.235 29.171 27.740 0.327 0.000 1.846 147 C HN 0.816 nan 8.230 nan 0.000 0.478 148 W N 5.165 126.594 121.300 0.215 0.000 2.538 148 W HA 0.572 5.232 4.660 0.000 0.000 0.322 148 W C -1.652 174.957 176.519 0.151 0.000 1.028 148 W CA -0.432 57.014 57.345 0.169 0.000 1.228 148 W CB 1.511 31.094 29.460 0.204 0.000 1.356 148 W HN 0.786 nan 8.180 nan 0.000 0.452 149 D N 3.232 123.717 120.400 0.142 0.000 2.278 149 D HA 0.358 4.998 4.640 0.000 0.000 0.245 149 D C -0.708 175.604 176.300 0.020 0.000 1.052 149 D CA -0.237 53.869 54.000 0.177 0.000 0.834 149 D CB 2.048 42.948 40.800 0.167 0.000 1.194 149 D HN -0.018 nan 8.370 nan 0.000 0.481 150 S N 1.480 117.305 115.700 0.209 0.000 2.437 150 S HA 0.544 5.014 4.470 0.000 0.000 0.305 150 S C -0.342 174.241 174.600 -0.027 0.000 1.109 150 S CA -0.639 57.617 58.200 0.093 0.000 1.099 150 S CB 0.505 63.933 63.200 0.380 0.000 1.004 150 S HN 0.337 nan 8.310 nan 0.000 0.475 151 I N 4.544 125.001 120.570 -0.188 0.000 2.495 151 I HA 0.266 4.436 4.170 0.000 0.000 0.277 151 I C -0.682 175.300 176.117 -0.226 0.000 1.045 151 I CA -0.445 60.793 61.300 -0.103 0.000 1.135 151 I CB 0.762 38.764 38.000 0.004 0.000 1.241 151 I HN 0.518 nan 8.210 nan 0.000 0.469 152 H N 5.768 124.826 119.070 -0.020 0.000 2.581 152 H HA 0.404 4.960 4.556 0.000 0.000 0.308 152 H C -0.626 174.645 175.328 -0.095 0.000 1.040 152 H CA -0.497 55.517 56.048 -0.056 0.000 1.231 152 H CB 2.152 31.852 29.762 -0.104 0.000 1.396 152 H HN 0.177 nan 8.280 nan 0.000 0.467 153 V N 4.844 124.771 119.914 0.023 0.000 2.370 153 V HA 0.165 4.285 4.120 0.000 0.000 0.283 153 V C 0.183 176.253 176.094 -0.040 0.000 1.023 153 V CA -0.671 61.602 62.300 -0.046 0.000 0.857 153 V CB 1.972 33.777 31.823 -0.030 0.000 0.985 153 V HN 0.411 nan 8.190 nan 0.000 0.443 154 V N 4.971 124.821 119.914 -0.107 0.000 2.555 154 V HA 0.593 4.713 4.120 0.000 0.000 0.302 154 V C -0.371 175.591 176.094 -0.221 0.000 1.038 154 V CA -0.325 61.907 62.300 -0.112 0.000 0.887 154 V CB 1.919 33.698 31.823 -0.073 0.000 0.991 154 V HN 1.024 nan 8.190 nan 0.000 0.434 155 E N 4.745 124.829 120.200 -0.193 0.000 2.158 155 E HA 0.621 4.971 4.350 0.000 0.000 0.271 155 E C -1.855 174.524 176.600 -0.370 0.000 0.911 155 E CA -0.572 55.660 56.400 -0.279 0.000 0.767 155 E CB 2.070 31.684 29.700 -0.143 0.000 1.120 155 E HN 0.534 nan 8.360 nan 0.000 0.405 156 V N 5.009 124.541 119.914 -0.636 0.000 2.409 156 V HA 0.231 4.351 4.120 0.000 0.000 0.291 156 V C -0.670 175.057 176.094 -0.613 0.000 1.020 156 V CA -0.714 61.080 62.300 -0.843 0.000 0.848 156 V CB 1.534 32.456 31.823 -1.502 0.000 0.990 156 V HN 0.715 nan 8.190 nan 0.000 0.430 157 Q N 3.936 123.494 119.800 -0.404 0.000 2.400 157 Q HA 0.456 4.796 4.340 0.000 0.000 0.255 157 Q C -0.356 175.550 176.000 -0.157 0.000 1.008 157 Q CA -0.324 55.361 55.803 -0.197 0.000 0.841 157 Q CB 2.006 30.692 28.738 -0.086 0.000 1.220 157 Q HN 0.702 nan 8.270 nan 0.000 0.474 164 T N -2.292 112.278 114.554 0.027 0.000 2.865 164 T HA 0.912 5.262 4.350 0.000 0.000 0.294 164 T C -0.491 174.239 174.700 0.050 0.000 1.119 164 T CA -0.065 62.063 62.100 0.047 0.000 1.007 164 T CB 1.829 70.727 68.868 0.051 0.000 1.225 164 T HN 1.848 nan 8.240 nan 0.000 0.515 165 A N 0.606 123.466 122.820 0.068 0.000 2.556 165 A HA 0.728 5.048 4.320 0.000 0.000 0.294 165 A C -1.457 176.074 177.584 -0.087 0.000 1.091 165 A CA -0.831 51.172 52.037 -0.057 0.000 0.704 165 A CB 1.196 20.102 19.000 -0.157 0.000 1.300 165 A HN 1.144 nan 8.150 nan 0.000 0.406 166 H N 0.045 118.952 119.070 -0.271 0.000 2.517 166 H HA 0.634 5.191 4.556 0.001 0.000 0.317 166 H C -1.739 173.366 175.328 -0.371 0.000 1.080 166 H CA 0.110 56.045 56.048 -0.189 0.000 1.301 166 H CB 0.407 30.099 29.762 -0.117 0.000 1.425 166 H HN 0.490 nan 8.280 nan 0.000 0.471 167 Y N 3.359 123.359 120.300 -0.499 0.000 2.352 167 Y HA 0.302 4.852 4.550 0.001 0.000 0.339 167 Y C 0.092 175.744 175.900 -0.413 0.000 0.992 167 Y CA -0.830 57.056 58.100 -0.356 0.000 1.100 167 Y CB 1.486 39.816 38.460 -0.217 0.000 1.192 167 Y HN 0.497 nan 8.280 nan 0.000 0.458 168 K N 3.691 124.027 120.400 -0.107 0.000 2.413 168 K HA 0.606 4.926 4.320 0.000 0.000 0.257 168 K C -2.062 174.527 176.600 -0.019 0.000 0.946 168 K CA -0.866 55.388 56.287 -0.056 0.000 0.823 168 K CB 1.136 33.634 32.500 -0.003 0.000 1.109 168 K HN 0.633 nan 8.250 nan 0.000 0.427 169 L N 3.460 124.683 121.223 -0.000 0.000 2.325 169 L HA 0.491 4.832 4.340 0.000 0.000 0.281 169 L C -1.320 175.574 176.870 0.039 0.000 1.004 169 L CA 0.174 55.025 54.840 0.018 0.000 0.823 169 L CB 2.047 44.117 42.059 0.017 0.000 1.236 169 L HN 0.582 nan 8.230 nan 0.000 0.415 170 T N 3.368 117.949 114.554 0.046 0.000 2.809 170 T HA 0.551 4.901 4.350 0.000 0.000 0.296 170 T C -0.529 174.202 174.700 0.051 0.000 1.015 170 T CA -0.414 61.716 62.100 0.050 0.000 0.954 170 T CB 0.873 69.773 68.868 0.052 0.000 0.950 170 T HN 0.615 nan 8.240 nan 0.000 0.450 171 S N 2.528 118.256 115.700 0.046 0.000 2.473 171 S HA 0.645 5.115 4.470 0.000 0.000 0.307 171 S C -0.054 174.497 174.600 -0.081 0.000 1.094 171 S CA -0.768 57.423 58.200 -0.016 0.000 1.070 171 S CB 1.515 64.789 63.200 0.122 0.000 1.019 171 S HN 0.620 nan 8.310 nan 0.000 0.480 172 T N 2.569 117.033 114.554 -0.151 0.000 2.807 172 T HA 0.556 4.906 4.350 0.000 0.000 0.279 172 T C -0.581 173.988 174.700 -0.219 0.000 0.993 172 T CA -0.471 61.548 62.100 -0.135 0.000 0.970 172 T CB 1.195 70.019 68.868 -0.073 0.000 0.950 172 T HN 0.341 nan 8.240 nan 0.000 0.441 173 V N 4.748 124.512 119.914 -0.251 0.000 2.495 173 V HA 0.508 4.629 4.120 0.000 0.000 0.298 173 V C -0.240 175.591 176.094 -0.440 0.000 1.031 173 V CA -0.810 61.249 62.300 -0.401 0.000 0.871 173 V CB 1.668 33.164 31.823 -0.545 0.000 0.988 173 V HN 0.853 nan 8.190 nan 0.000 0.432 174 M N 5.652 124.980 119.600 -0.453 0.000 2.336 174 M HA 0.622 5.102 4.480 0.000 0.000 0.342 174 M C -1.200 174.668 176.300 -0.721 0.000 1.128 174 M CA -0.668 54.322 55.300 -0.516 0.000 1.016 174 M CB 1.917 34.426 32.600 -0.151 0.000 1.665 174 M HN 0.465 nan 8.290 nan 0.000 0.445 175 L N 3.730 124.399 121.223 -0.924 0.000 2.406 175 L HA 0.641 4.982 4.340 0.000 0.000 0.272 175 L C -2.334 174.139 176.870 -0.662 0.000 0.980 175 L CA 0.008 54.424 54.840 -0.707 0.000 0.831 175 L CB 1.393 42.962 42.059 -0.816 0.000 1.253 175 L HN 0.679 nan 8.230 nan 0.000 0.406 176 W N 6.404 127.739 121.300 0.058 0.000 2.600 176 W HA 0.748 5.408 4.660 0.000 0.000 0.325 176 W C -1.277 175.318 176.519 0.128 0.000 1.034 176 W CA -0.539 56.869 57.345 0.105 0.000 1.226 176 W CB 1.509 31.013 29.460 0.073 0.000 1.379 176 W HN 0.262 nan 8.180 nan 0.000 0.466 177 L N 4.704 126.135 121.223 0.347 0.000 2.410 177 L HA 0.578 4.919 4.340 0.000 0.000 0.270 177 L C -0.478 176.528 176.870 0.227 0.000 0.983 177 L CA -0.993 54.011 54.840 0.274 0.000 0.822 177 L CB 1.789 44.023 42.059 0.292 0.000 1.285 177 L HN 0.407 nan 8.230 nan 0.000 0.409 178 Q N 1.692 121.600 119.800 0.179 0.000 2.320 178 Q HA 0.655 4.996 4.340 0.000 0.000 0.272 178 Q C -1.348 174.715 176.000 0.104 0.000 1.023 178 Q CA -0.676 55.208 55.803 0.135 0.000 0.855 178 Q CB 3.025 31.835 28.738 0.121 0.000 1.367 178 Q HN 0.494 nan 8.270 nan 0.000 0.406 179 T N 0.869 115.475 114.554 0.086 0.000 2.894 179 T HA 0.477 4.827 4.350 0.000 0.000 0.309 179 T C -1.224 173.508 174.700 0.053 0.000 1.208 179 T CA -0.405 61.735 62.100 0.067 0.000 1.016 179 T CB 1.143 70.050 68.868 0.066 0.000 1.192 179 T HN 0.579 nan 8.240 nan 0.000 0.491 180 N N 2.388 121.114 118.700 0.043 0.000 2.541 180 N HA 0.273 5.013 4.740 0.000 0.000 0.297 180 N C -0.635 174.893 175.510 0.029 0.000 1.503 180 N CA -0.318 52.752 53.050 0.034 0.000 0.919 180 N CB 0.642 39.146 38.487 0.029 0.000 1.305 180 N HN 0.503 nan 8.380 nan 0.000 0.501 181 K N -0.176 120.243 120.400 0.031 0.000 2.319 181 K HA 0.060 4.381 4.320 0.000 0.000 0.265 181 K C 1.332 177.946 176.600 0.023 0.000 1.000 181 K CA 0.115 56.418 56.287 0.026 0.000 0.943 181 K CB 0.642 33.158 32.500 0.028 0.000 0.950 181 K HN 0.176 nan 8.250 nan 0.000 0.485 182 T N -1.025 113.540 114.554 0.019 0.000 3.139 182 T HA -0.077 4.273 4.350 0.000 0.000 0.267 182 T C 1.695 176.405 174.700 0.018 0.000 1.164 182 T CA 0.586 62.696 62.100 0.017 0.000 1.075 182 T CB -0.492 68.385 68.868 0.014 0.000 0.904 182 T HN 0.688 nan 8.240 nan 0.000 0.540 183 G N 1.409 110.221 108.800 0.020 0.000 2.838 183 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 183 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 183 G C 1.125 176.037 174.900 0.019 0.000 1.327 183 G CA 2.276 47.389 45.100 0.020 0.000 0.802 183 G HN 1.121 nan 8.290 nan 0.000 0.658 184 S N -3.613 112.099 115.700 0.022 0.000 1.226 184 S HA -0.048 4.422 4.470 0.000 0.000 0.253 184 S C 2.015 176.631 174.600 0.026 0.000 0.581 184 S CA 1.593 59.809 58.200 0.026 0.000 0.983 184 S CB -1.632 61.586 63.200 0.030 0.000 0.923 184 S HN 2.566 nan 8.310 nan 0.000 0.488 185 G N 1.654 110.468 108.800 0.023 0.000 2.582 185 G HA2 -0.313 3.647 3.960 0.000 0.000 0.300 185 G HA3 -0.313 3.647 3.960 0.000 0.000 0.300 185 G C -0.028 174.888 174.900 0.027 0.000 1.300 185 G CA 0.668 45.781 45.100 0.022 0.000 0.959 185 G HN 1.661 nan 8.290 nan 0.000 0.548 186 T N 1.161 115.732 114.554 0.027 0.000 2.814 186 T HA 0.465 4.815 4.350 0.000 0.000 0.297 186 T C 0.393 175.116 174.700 0.039 0.000 0.956 186 T CA 0.889 63.009 62.100 0.032 0.000 1.123 186 T CB 0.759 69.644 68.868 0.028 0.000 0.902 186 T HN 0.620 nan 8.240 nan 0.000 0.528 187 M N 4.454 124.084 119.600 0.050 0.000 2.204 187 M HA 0.408 4.888 4.480 0.000 0.000 0.293 187 M C -1.379 174.967 176.300 0.077 0.000 0.994 187 M CA -0.700 54.636 55.300 0.059 0.000 0.925 187 M CB 1.192 33.830 32.600 0.063 0.000 1.577 187 M HN 0.395 nan 8.290 nan 0.000 0.439 188 N N 5.146 123.893 118.700 0.077 0.000 2.399 188 N HA 0.466 5.207 4.740 0.000 0.000 0.284 188 N C -2.354 173.217 175.510 0.101 0.000 1.025 188 N CA -0.396 52.717 53.050 0.105 0.000 0.885 188 N CB 1.955 40.503 38.487 0.102 0.000 1.339 188 N HN 0.724 nan 8.380 nan 0.000 0.487 189 L N 3.331 124.635 121.223 0.135 0.000 2.345 189 L HA 0.832 5.172 4.340 0.000 0.000 0.274 189 L C -0.226 176.735 176.870 0.152 0.000 0.999 189 L CA -0.216 54.674 54.840 0.084 0.000 0.849 189 L CB 1.068 43.194 42.059 0.113 0.000 1.220 189 L HN 0.639 nan 8.230 nan 0.000 0.422 190 G N 1.662 110.496 108.800 0.056 0.000 2.649 190 G HA2 0.785 4.745 3.960 0.000 0.000 0.290 190 G HA3 0.785 4.745 3.960 0.000 0.000 0.290 190 G C -0.691 174.049 174.900 -0.266 0.000 1.426 190 G CA -0.047 45.070 45.100 0.028 0.000 0.794 190 G HN 1.127 nan 8.290 nan 0.000 0.483 191 G N -0.984 107.340 108.800 -0.793 0.000 2.288 191 G HA2 0.630 4.590 3.960 0.000 0.000 0.227 191 G HA3 0.630 4.590 3.960 0.000 0.000 0.227 191 G C -0.377 174.144 174.900 -0.632 0.000 1.339 191 G CA 0.818 45.549 45.100 -0.616 0.000 1.057 191 G HN 2.375 nan 8.290 nan 0.000 0.470 192 S N -1.349 114.162 115.700 -0.315 0.000 2.588 192 S HA 0.809 5.279 4.470 0.000 0.000 0.269 192 S C -1.305 173.205 174.600 -0.151 0.000 1.157 192 S CA -0.839 57.209 58.200 -0.254 0.000 0.824 192 S CB 1.887 64.969 63.200 -0.197 0.000 1.126 192 S HN 1.139 nan 8.310 nan 0.000 0.464 193 L N 1.032 122.167 121.223 -0.146 0.000 2.381 193 L HA 0.732 5.073 4.340 0.000 0.000 0.268 193 L C -0.707 176.109 176.870 -0.090 0.000 0.997 193 L CA -0.547 54.234 54.840 -0.098 0.000 0.818 193 L CB 2.618 44.627 42.059 -0.084 0.000 1.310 193 L HN 0.836 nan 8.230 nan 0.000 0.416 194 T N 2.515 117.036 114.554 -0.055 0.000 2.841 194 T HA 0.674 5.025 4.350 0.000 0.000 0.283 194 T C -0.611 174.080 174.700 -0.015 0.000 1.000 194 T CA -0.798 61.280 62.100 -0.036 0.000 0.977 194 T CB 1.830 70.686 68.868 -0.020 0.000 0.979 194 T HN 0.383 nan 8.240 nan 0.000 0.446 195 R N 1.595 122.094 120.500 -0.001 0.000 2.799 195 R HA 0.603 4.943 4.340 0.000 0.000 0.270 195 R C -1.134 175.183 176.300 0.028 0.000 1.010 195 R CA -0.905 55.204 56.100 0.015 0.000 0.916 195 R CB 2.281 32.594 30.300 0.021 0.000 1.228 195 R HN 0.655 nan 8.270 nan 0.000 0.469 196 Q N 1.093 120.911 119.800 0.030 0.000 2.345 196 Q HA 0.617 4.958 4.340 0.000 0.000 0.275 196 Q C -1.523 174.495 176.000 0.031 0.000 1.063 196 Q CA -0.455 55.368 55.803 0.034 0.000 0.819 196 Q CB 2.647 31.404 28.738 0.033 0.000 1.356 196 Q HN 0.558 nan 8.270 nan 0.000 0.418 197 M N 1.712 121.329 119.600 0.028 0.000 2.550 197 M HA 0.486 4.967 4.480 0.000 0.000 0.292 197 M C -1.531 174.774 176.300 0.008 0.000 1.221 197 M CA -0.299 55.012 55.300 0.019 0.000 0.873 197 M CB 2.851 35.459 32.600 0.013 0.000 1.727 197 M HN 0.579 nan 8.290 nan 0.000 0.459 198 E N 1.420 121.623 120.200 0.005 0.000 2.343 198 E HA 0.720 5.070 4.350 0.000 0.000 0.270 198 E C -1.644 174.926 176.600 -0.050 0.000 0.895 198 E CA -0.957 55.420 56.400 -0.039 0.000 0.767 198 E CB 2.992 32.732 29.700 0.066 0.000 1.248 198 E HN 0.403 nan 8.360 nan 0.000 0.440 199 K N 1.235 121.530 120.400 -0.174 0.000 2.610 199 K HA 0.172 4.492 4.320 0.000 0.000 0.267 199 K C -2.105 174.471 176.600 -0.041 0.000 0.943 199 K CA -0.480 55.778 56.287 -0.049 0.000 0.862 199 K CB 1.217 33.703 32.500 -0.023 0.000 1.376 199 K HN 0.331 nan 8.250 nan 0.000 0.412 200 D N 2.657 123.128 120.400 0.118 0.000 2.210 200 D HA 0.279 4.919 4.640 0.000 0.000 0.249 200 D C -0.752 175.639 176.300 0.151 0.000 1.078 200 D CA -0.123 53.986 54.000 0.182 0.000 0.875 200 D CB 1.953 42.864 40.800 0.185 0.000 1.175 200 D HN 0.475 nan 8.370 nan 0.000 0.440 201 E N 0.097 120.423 120.200 0.211 0.000 2.383 201 E HA 0.270 4.620 4.350 0.000 0.000 0.275 201 E C -1.089 175.596 176.600 0.141 0.000 0.918 201 E CA -0.645 55.840 56.400 0.142 0.000 0.764 201 E CB 1.731 31.476 29.700 0.075 0.000 1.252 201 E HN 0.141 nan 8.360 nan 0.000 0.449 202 T N 1.144 115.741 114.554 0.072 0.000 2.919 202 T HA 0.267 4.617 4.350 0.000 0.000 0.302 202 T C -0.425 174.296 174.700 0.034 0.000 1.031 202 T CA -0.383 61.745 62.100 0.047 0.000 1.127 202 T CB 0.662 69.543 68.868 0.022 0.000 0.952 202 T HN 0.170 nan 8.240 nan 0.000 0.540 203 V N 3.452 123.367 119.914 0.002 0.000 2.417 203 V HA 0.755 4.876 4.120 0.000 0.000 0.291 203 V C 0.113 176.173 176.094 -0.056 0.000 1.024 203 V CA -0.540 61.718 62.300 -0.069 0.000 0.861 203 V CB 1.197 32.915 31.823 -0.174 0.000 0.985 203 V HN 1.168 nan 8.190 nan 0.000 0.436 204 S N 1.700 117.367 115.700 -0.055 0.000 2.661 204 S HA 0.364 4.834 4.470 0.000 0.000 0.268 204 S C 0.115 174.698 174.600 -0.029 0.000 1.162 204 S CA -0.673 57.507 58.200 -0.033 0.000 0.817 204 S CB 1.533 64.722 63.200 -0.019 0.000 1.141 204 S HN 0.413 nan 8.310 nan 0.000 0.477 205 D N 1.984 122.373 120.400 -0.018 0.000 2.133 205 D HA -0.112 4.529 4.640 0.000 0.000 0.192 205 D C 2.158 178.450 176.300 -0.014 0.000 1.001 205 D CA 2.440 56.432 54.000 -0.013 0.000 0.844 205 D CB -0.570 40.225 40.800 -0.009 0.000 0.944 205 D HN 0.676 nan 8.370 nan 0.000 0.447 206 S N -1.510 114.182 115.700 -0.014 0.000 2.496 206 S HA 0.052 4.523 4.470 0.000 0.000 0.224 206 S C 1.278 175.867 174.600 -0.019 0.000 0.996 206 S CA 0.123 58.314 58.200 -0.014 0.000 0.927 206 S CB 0.376 63.568 63.200 -0.012 0.000 0.774 206 S HN 0.011 nan 8.310 nan 0.000 0.524 207 S N 3.463 119.149 115.700 -0.023 0.000 2.128 207 S HA 0.432 4.902 4.470 0.000 0.000 0.157 207 S C -2.788 171.790 174.600 -0.037 0.000 1.650 207 S CA -1.565 56.619 58.200 -0.028 0.000 1.269 207 S CB 0.594 63.779 63.200 -0.025 0.000 1.227 207 S HN 0.315 nan 8.310 nan 0.000 0.405 208 P HA 0.209 nan 4.420 nan 0.000 0.274 208 P C 0.794 178.109 177.300 0.025 0.000 1.256 208 P CA -0.297 62.783 63.100 -0.033 0.000 0.795 208 P CB 0.530 32.232 31.700 0.003 0.000 1.038 209 H N 0.389 119.547 119.070 0.147 0.000 2.321 209 H HA -0.130 4.426 4.556 0.000 0.000 0.295 209 H C 1.853 177.275 175.328 0.157 0.000 1.102 209 H CA 1.646 57.843 56.048 0.248 0.000 1.266 209 H CB -0.426 29.560 29.762 0.373 0.000 1.363 209 H HN 0.268 nan 8.280 nan 0.000 0.492 210 I N 0.420 121.126 120.570 0.226 0.000 2.286 210 I HA -0.173 3.997 4.170 0.000 0.000 0.248 210 I C 2.719 178.851 176.117 0.025 0.000 1.115 210 I CA 1.021 62.399 61.300 0.131 0.000 1.392 210 I CB -1.314 36.730 38.000 0.073 0.000 1.065 210 I HN 0.122 nan 8.210 nan 0.000 0.418 211 A N 1.268 124.087 122.820 -0.002 0.000 1.898 211 A HA -0.189 4.131 4.320 0.000 0.000 0.216 211 A C 2.108 179.642 177.584 -0.083 0.000 1.181 211 A CA 1.604 53.610 52.037 -0.051 0.000 0.620 211 A CB -0.602 18.374 19.000 -0.041 0.000 0.819 211 A HN 0.396 nan 8.150 nan 0.000 0.442 212 N N 0.341 118.978 118.700 -0.105 0.000 2.084 212 N HA -0.113 4.627 4.740 0.000 0.000 0.190 212 N C 1.677 176.976 175.510 -0.352 0.000 1.030 212 N CA 1.693 54.572 53.050 -0.284 0.000 0.849 212 N CB -0.506 37.698 38.487 -0.472 0.000 1.012 212 N HN 0.565 nan 8.380 nan 0.000 0.423 213 I N 0.732 121.171 120.570 -0.219 0.000 2.226 213 I HA -0.167 4.003 4.170 0.000 0.000 0.245 213 I C 2.471 178.581 176.117 -0.012 0.000 1.100 213 I CA 1.245 62.486 61.300 -0.098 0.000 1.374 213 I CB -0.738 37.325 38.000 0.105 0.000 1.057 213 I HN 0.142 nan 8.210 nan 0.000 0.413 214 G N 0.923 109.721 108.800 -0.003 0.000 2.491 214 G HA2 -0.257 3.704 3.960 0.000 0.000 0.218 214 G HA3 -0.257 3.704 3.960 0.000 0.000 0.218 214 G C 1.809 176.663 174.900 -0.077 0.000 1.180 214 G CA 0.663 45.707 45.100 -0.094 0.000 0.774 214 G HN 0.304 nan 8.290 nan 0.000 0.562 215 R N -0.334 120.120 120.500 -0.078 0.000 2.081 215 R HA 0.104 4.445 4.340 0.000 0.000 0.235 215 R C 2.684 178.950 176.300 -0.057 0.000 1.131 215 R CA 0.779 56.849 56.100 -0.049 0.000 0.960 215 R CB -0.513 29.751 30.300 -0.059 0.000 0.856 215 R HN 0.315 nan 8.270 nan 0.000 0.436 216 L N 0.269 121.430 121.223 -0.102 0.000 2.012 216 L HA -0.221 4.119 4.340 0.000 0.000 0.210 216 L C 2.365 179.183 176.870 -0.087 0.000 1.073 216 L CA 1.251 56.033 54.840 -0.097 0.000 0.748 216 L CB -0.324 41.650 42.059 -0.141 0.000 0.891 216 L HN 0.048 nan 8.230 nan 0.000 0.431 217 V N -0.396 119.440 119.914 -0.130 0.000 2.358 217 V HA -0.302 3.818 4.120 0.000 0.000 0.246 217 V C 2.406 178.393 176.094 -0.179 0.000 1.047 217 V CA 2.015 64.144 62.300 -0.284 0.000 1.035 217 V CB -0.455 31.127 31.823 -0.401 0.000 0.658 217 V HN 0.525 nan 8.190 nan 0.000 0.452 218 E N 0.184 120.355 120.200 -0.049 0.000 2.031 218 E HA -0.279 4.072 4.350 0.000 0.000 0.193 218 E C 1.881 178.500 176.600 0.032 0.000 0.994 218 E CA 1.775 58.226 56.400 0.086 0.000 0.800 218 E CB -0.120 29.699 29.700 0.198 0.000 0.752 218 E HN 0.589 nan 8.360 nan 0.000 0.447 219 D N 0.245 120.658 120.400 0.022 0.000 2.104 219 D HA -0.203 4.437 4.640 0.000 0.000 0.194 219 D C 1.911 178.232 176.300 0.035 0.000 0.994 219 D CA 1.398 55.413 54.000 0.025 0.000 0.830 219 D CB -0.330 40.477 40.800 0.011 0.000 0.959 219 D HN 0.238 nan 8.370 nan 0.000 0.452 220 M N 0.722 120.342 119.600 0.034 0.000 2.117 220 M HA -0.130 4.350 4.480 0.000 0.000 0.262 220 M C 1.837 178.218 176.300 0.134 0.000 1.065 220 M CA 1.649 56.996 55.300 0.079 0.000 1.114 220 M CB -0.126 32.533 32.600 0.099 0.000 1.361 220 M HN -0.052 nan 8.290 nan 0.000 0.408 221 E N -0.808 119.483 120.200 0.152 0.000 2.112 221 E HA -0.164 4.187 4.350 0.000 0.000 0.190 221 E C 1.605 178.294 176.600 0.148 0.000 0.979 221 E CA 0.957 57.507 56.400 0.251 0.000 0.814 221 E CB 0.017 29.907 29.700 0.316 0.000 0.762 221 E HN 0.536 nan 8.360 nan 0.000 0.460 222 N N 1.114 119.838 118.700 0.040 0.000 2.069 222 N HA -0.197 4.543 4.740 0.000 0.000 0.191 222 N C 1.577 177.128 175.510 0.069 0.000 1.031 222 N CA 1.171 54.238 53.050 0.028 0.000 0.852 222 N CB -0.252 38.247 38.487 0.020 0.000 1.018 222 N HN 0.091 nan 8.380 nan 0.000 0.423 223 K N 0.726 121.168 120.400 0.068 0.000 2.009 223 K HA -0.020 4.300 4.320 0.000 0.000 0.210 223 K C 1.955 178.598 176.600 0.071 0.000 1.049 223 K CA 1.128 57.453 56.287 0.063 0.000 0.929 223 K CB -0.213 32.319 32.500 0.054 0.000 0.714 223 K HN 0.100 nan 8.250 nan 0.000 0.440 224 I N 0.586 121.210 120.570 0.089 0.000 2.286 224 I HA -0.271 3.899 4.170 0.000 0.000 0.248 224 I C 2.706 178.869 176.117 0.077 0.000 1.115 224 I CA 0.976 62.315 61.300 0.065 0.000 1.392 224 I CB -0.298 37.736 38.000 0.057 0.000 1.065 224 I HN 0.273 nan 8.210 nan 0.000 0.418 225 R N 0.568 121.171 120.500 0.172 0.000 2.083 225 R HA -0.225 4.115 4.340 0.000 0.000 0.237 225 R C 2.471 178.852 176.300 0.135 0.000 1.137 225 R CA 2.143 58.385 56.100 0.238 0.000 0.951 225 R CB -0.359 30.095 30.300 0.258 0.000 0.851 225 R HN 0.233 nan 8.270 nan 0.000 0.434 226 S N -0.688 115.073 115.700 0.101 0.000 2.382 226 S HA -0.109 4.361 4.470 0.000 0.000 0.228 226 S C 1.702 176.343 174.600 0.068 0.000 1.027 226 S CA 1.903 60.152 58.200 0.081 0.000 0.991 226 S CB -0.220 63.019 63.200 0.064 0.000 0.823 226 S HN 0.529 nan 8.310 nan 0.000 0.469 227 T N 2.501 117.085 114.554 0.050 0.000 2.857 227 T HA 0.107 4.457 4.350 0.000 0.000 0.266 227 T C 1.715 176.429 174.700 0.024 0.000 1.048 227 T CA 1.132 63.251 62.100 0.032 0.000 1.139 227 T CB -0.290 68.589 68.868 0.019 0.000 0.874 227 T HN 0.307 nan 8.240 nan 0.000 0.455 228 L N 1.414 122.633 121.223 -0.007 0.000 2.046 228 L HA -0.106 4.234 4.340 0.000 0.000 0.208 228 L C 2.710 179.554 176.870 -0.045 0.000 1.077 228 L CA 1.185 55.978 54.840 -0.079 0.000 0.747 228 L CB -0.643 41.252 42.059 -0.272 0.000 0.896 228 L HN 0.377 nan 8.230 nan 0.000 0.432 229 N N 0.186 118.927 118.700 0.069 0.000 2.069 229 N HA -0.240 4.500 4.740 0.000 0.000 0.191 229 N C 1.709 177.333 175.510 0.191 0.000 1.031 229 N CA 1.617 54.808 53.050 0.236 0.000 0.852 229 N CB 0.102 38.726 38.487 0.227 0.000 1.018 229 N HN 0.443 nan 8.380 nan 0.000 0.423 230 E N 0.112 120.377 120.200 0.108 0.000 2.051 230 E HA -0.138 4.213 4.350 0.000 0.000 0.192 230 E C 2.112 178.739 176.600 0.044 0.000 0.991 230 E CA 0.841 57.289 56.400 0.080 0.000 0.799 230 E CB 0.096 29.829 29.700 0.054 0.000 0.748 230 E HN 0.390 nan 8.360 nan 0.000 0.449 231 I N 0.105 120.689 120.570 0.024 0.000 2.233 231 I HA -0.211 3.959 4.170 0.000 0.000 0.243 231 I C 2.133 178.191 176.117 -0.098 0.000 1.093 231 I CA 1.481 62.767 61.300 -0.023 0.000 1.380 231 I CB -1.083 36.910 38.000 -0.011 0.000 1.067 231 I HN 0.124 nan 8.210 nan 0.000 0.413 232 Y N 0.334 120.398 120.300 -0.392 0.000 2.163 232 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 232 Y C 2.353 177.910 175.900 -0.571 0.000 1.136 232 Y CA 1.713 59.416 58.100 -0.661 0.000 1.147 232 Y CB -0.642 37.069 38.460 -1.249 0.000 0.987 232 Y HN 0.029 nan 8.280 nan 0.000 0.509 233 F N -2.522 117.526 119.950 0.164 0.000 2.731 233 F HA 0.289 4.817 4.527 0.001 0.000 0.298 233 F C 2.053 177.888 175.800 0.058 0.000 1.106 233 F CA 0.326 58.385 58.000 0.097 0.000 1.329 233 F CB -0.087 38.967 39.000 0.089 0.000 1.100 233 F HN -0.055 nan 8.300 nan 0.000 0.592 234 G N 0.111 109.001 108.800 0.151 0.000 2.760 234 G HA2 -0.042 3.918 3.960 0.000 0.000 0.214 234 G HA3 -0.042 3.918 3.960 0.000 0.000 0.214 234 G C 1.398 176.323 174.900 0.041 0.000 1.212 234 G CA 0.158 45.313 45.100 0.093 0.000 0.858 234 G HN -0.024 nan 8.290 nan 0.000 0.611 235 K N 0.664 121.068 120.400 0.006 0.000 1.984 235 K HA -0.077 4.243 4.320 0.000 0.000 0.209 235 K C 2.819 179.395 176.600 -0.039 0.000 1.046 235 K CA 2.262 58.536 56.287 -0.021 0.000 0.934 235 K CB -0.877 31.600 32.500 -0.038 0.000 0.717 235 K HN 0.383 nan 8.250 nan 0.000 0.438 236 T N -1.375 113.132 114.554 -0.078 0.000 2.833 236 T HA -0.131 4.219 4.350 0.000 0.000 0.269 236 T C 1.931 176.610 174.700 -0.035 0.000 1.054 236 T CA 1.466 63.512 62.100 -0.089 0.000 1.135 236 T CB -0.229 68.539 68.868 -0.167 0.000 0.869 236 T HN 0.083 nan 8.240 nan 0.000 0.466 237 K N 1.555 121.956 120.400 0.002 0.000 2.057 237 K HA -0.085 4.235 4.320 0.000 0.000 0.206 237 K C 1.888 178.502 176.600 0.023 0.000 1.050 237 K CA 1.660 57.968 56.287 0.034 0.000 0.935 237 K CB -0.705 31.843 32.500 0.080 0.000 0.715 237 K HN 0.311 nan 8.250 nan 0.000 0.439 238 D N 0.219 120.630 120.400 0.018 0.000 2.149 238 D HA -0.147 4.493 4.640 0.000 0.000 0.198 238 D C 1.894 178.195 176.300 0.002 0.000 0.990 238 D CA 1.234 55.241 54.000 0.012 0.000 0.839 238 D CB -0.116 40.691 40.800 0.010 0.000 0.948 238 D HN 0.291 nan 8.370 nan 0.000 0.460 239 I N 0.254 120.819 120.570 -0.008 0.000 2.202 239 I HA -0.222 3.949 4.170 0.000 0.000 0.242 239 I C 2.425 178.537 176.117 -0.008 0.000 1.091 239 I CA 0.545 61.837 61.300 -0.014 0.000 1.368 239 I CB -0.181 37.803 38.000 -0.028 0.000 1.058 239 I HN -0.115 nan 8.210 nan 0.000 0.410 240 V N 1.355 121.266 119.914 -0.005 0.000 2.287 240 V HA -0.306 3.814 4.120 0.000 0.000 0.248 240 V C 2.099 178.197 176.094 0.006 0.000 1.053 240 V CA 2.097 64.398 62.300 0.001 0.000 1.027 240 V CB -0.881 30.947 31.823 0.008 0.000 0.646 240 V HN 0.465 nan 8.190 nan 0.000 0.447 241 N N 0.796 119.502 118.700 0.010 0.000 2.348 241 N HA -0.104 4.636 4.740 0.000 0.000 0.185 241 N C 1.599 177.114 175.510 0.008 0.000 1.019 241 N CA 1.478 54.535 53.050 0.012 0.000 0.880 241 N CB -0.430 38.066 38.487 0.015 0.000 0.965 241 N HN 0.561 nan 8.380 nan 0.000 0.437 242 G N -0.616 108.186 108.800 0.004 0.000 3.088 242 G HA2 0.125 4.086 3.960 0.000 0.000 0.217 242 G HA3 0.125 4.086 3.960 0.000 0.000 0.217 242 G C 1.442 176.343 174.900 0.001 0.000 1.159 242 G CA -0.294 44.807 45.100 0.002 0.000 0.760 242 G HN 0.157 nan 8.290 nan 0.000 0.550 243 L N -0.571 120.652 121.223 0.001 0.000 2.017 243 L HA 0.078 4.418 4.340 0.000 0.000 0.208 243 L C 2.038 178.909 176.870 0.001 0.000 1.073 243 L CA 1.018 55.858 54.840 -0.001 0.000 0.745 243 L CB -0.118 41.941 42.059 -0.001 0.000 0.894 243 L HN 0.127 nan 8.230 nan 0.000 0.432 244 R N 0.000 120.502 120.500 0.003 0.000 2.786 244 R HA 0.000 4.340 4.340 0.000 0.000 0.208 244 R CA 0.000 56.103 56.100 0.004 0.000 0.921 244 R CB 0.000 30.303 30.300 0.005 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535