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 1tnu_1_J DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.923 176.870 0.088 0.000 1.165 18 L CA 0.000 54.877 54.840 0.061 0.000 0.813 18 L CB 0.000 42.087 42.059 0.047 0.000 0.961 19 D N -0.331 120.124 120.400 0.093 0.000 2.423 19 D HA 0.340 4.980 4.640 0.000 0.000 0.235 19 D C -0.984 175.440 176.300 0.207 0.000 1.011 19 D CA -0.390 53.690 54.000 0.133 0.000 0.963 19 D CB 1.918 42.770 40.800 0.087 0.000 1.349 19 D HN 0.185 nan 8.370 nan 0.000 0.508 20 F N 1.169 121.168 119.950 0.082 0.000 2.423 20 F HA 0.235 4.762 4.527 0.000 0.000 0.356 20 F C -0.187 175.671 175.800 0.096 0.000 1.170 20 F CA -1.136 56.946 58.000 0.138 0.000 1.163 20 F CB 0.128 39.218 39.000 0.150 0.000 1.318 20 F HN 0.129 nan 8.300 nan 0.000 0.569 21 L N 7.202 128.226 121.223 -0.333 0.000 2.679 21 L HA 0.057 4.397 4.340 0.000 0.000 0.241 21 L C 2.084 178.496 176.870 -0.764 0.000 1.441 21 L CA 0.484 55.024 54.840 -0.500 0.000 1.181 21 L CB -1.438 40.316 42.059 -0.509 0.000 1.451 21 L HN 0.618 nan 8.230 nan 0.000 0.446 22 R N 0.841 120.895 120.500 -0.743 0.000 2.133 22 R HA -0.230 4.110 4.340 0.000 0.000 0.245 22 R C 1.092 177.238 176.300 -0.257 0.000 1.137 22 R CA 2.289 58.064 56.100 -0.542 0.000 0.947 22 R CB -0.003 30.209 30.300 -0.147 0.000 0.865 22 R HN 0.511 nan 8.270 nan 0.000 0.437 23 D N -0.334 119.944 120.400 -0.205 0.000 2.144 23 D HA -0.171 4.469 4.640 0.000 0.000 0.199 23 D C 2.029 178.222 176.300 -0.177 0.000 0.984 23 D CA 0.985 54.906 54.000 -0.131 0.000 0.834 23 D CB -0.259 40.479 40.800 -0.104 0.000 0.955 23 D HN 0.147 nan 8.370 nan 0.000 0.465 24 R N 0.592 120.901 120.500 -0.319 0.000 2.091 24 R HA -0.145 4.195 4.340 0.000 0.000 0.238 24 R C 2.129 178.215 176.300 -0.356 0.000 1.136 24 R CA 1.413 57.291 56.100 -0.370 0.000 0.959 24 R CB -0.514 29.466 30.300 -0.533 0.000 0.856 24 R HN 0.306 nan 8.270 nan 0.000 0.437 25 H N -0.747 118.168 119.070 -0.258 0.000 2.457 25 H HA -0.009 4.547 4.556 0.000 0.000 0.294 25 H C 1.979 177.239 175.328 -0.115 0.000 1.064 25 H CA 1.489 57.368 56.048 -0.282 0.000 1.330 25 H CB -0.072 29.529 29.762 -0.270 0.000 1.395 25 H HN 0.097 nan 8.280 nan 0.000 0.541 26 V N 0.865 120.831 119.914 0.088 0.000 2.379 26 V HA -0.194 3.926 4.120 0.000 0.000 0.245 26 V C 2.569 178.729 176.094 0.110 0.000 1.044 26 V CA 1.409 63.812 62.300 0.172 0.000 1.036 26 V CB -0.264 31.619 31.823 0.099 0.000 0.664 26 V HN 0.173 nan 8.190 nan 0.000 0.453 27 R N -0.330 120.181 120.500 0.019 0.000 2.073 27 R HA -0.113 4.227 4.340 0.000 0.000 0.234 27 R C 2.025 178.317 176.300 -0.013 0.000 1.134 27 R CA 1.698 57.791 56.100 -0.012 0.000 0.952 27 R CB -1.084 29.184 30.300 -0.053 0.000 0.850 27 R HN 0.531 nan 8.270 nan 0.000 0.433 28 F N -0.052 119.795 119.950 -0.172 0.000 2.043 28 F HA -0.237 4.290 4.527 0.000 0.000 0.297 28 F C 1.770 177.475 175.800 -0.159 0.000 1.121 28 F CA 1.708 59.573 58.000 -0.225 0.000 1.199 28 F CB -0.440 38.346 39.000 -0.357 0.000 0.968 28 F HN 0.003 nan 8.300 nan 0.000 0.478 29 F N 0.287 120.379 119.950 0.238 0.000 2.161 29 F HA -0.282 4.245 4.527 0.000 0.000 0.300 29 F C 2.721 178.485 175.800 -0.059 0.000 1.089 29 F CA 1.496 59.556 58.000 0.100 0.000 1.282 29 F CB -0.724 38.347 39.000 0.119 0.000 1.010 29 F HN 0.115 nan 8.300 nan 0.000 0.485 30 Q N 0.462 120.334 119.800 0.121 0.000 2.084 30 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 30 Q C 2.442 178.394 176.000 -0.080 0.000 0.978 30 Q CA 1.242 57.052 55.803 0.011 0.000 0.844 30 Q CB -0.092 28.646 28.738 -0.000 0.000 0.898 30 Q HN 0.289 nan 8.270 nan 0.000 0.426 31 R N -0.378 120.030 120.500 -0.152 0.000 2.091 31 R HA -0.151 4.189 4.340 0.000 0.000 0.238 31 R C 2.329 178.476 176.300 -0.254 0.000 1.136 31 R CA 1.534 57.497 56.100 -0.229 0.000 0.959 31 R CB -0.517 29.579 30.300 -0.340 0.000 0.856 31 R HN 0.428 nan 8.270 nan 0.000 0.437 32 C N 0.533 119.663 119.300 -0.283 0.000 2.411 32 C HA -0.078 4.382 4.460 0.000 0.000 0.279 32 C C 2.445 177.339 174.990 -0.159 0.000 1.288 32 C CA 0.301 59.182 59.018 -0.229 0.000 1.764 32 C CB -0.852 26.825 27.740 -0.105 0.000 1.974 32 C HN 0.388 nan 8.230 nan 0.000 0.498 33 L N 0.483 121.627 121.223 -0.130 0.000 2.395 33 L HA -0.008 4.332 4.340 0.000 0.000 0.218 33 L C 2.233 178.987 176.870 -0.192 0.000 1.130 33 L CA 1.433 56.177 54.840 -0.161 0.000 0.826 33 L CB -1.459 40.521 42.059 -0.132 0.000 0.941 33 L HN 0.556 nan 8.230 nan 0.000 0.451 34 Q N -0.994 118.706 119.800 -0.166 0.000 1.506 34 Q HA 0.103 4.443 4.340 0.000 0.000 0.553 34 Q C -0.134 175.775 176.000 -0.151 0.000 0.912 34 Q CA 0.546 56.257 55.803 -0.154 0.000 0.898 34 Q CB 0.207 28.868 28.738 -0.129 0.000 1.064 34 Q HN 0.102 nan 8.270 nan 0.000 0.369 35 V N 0.837 120.671 119.914 -0.132 0.000 2.823 35 V HA 0.431 4.551 4.120 0.000 0.000 0.312 35 V C -0.852 175.176 176.094 -0.110 0.000 1.072 35 V CA -0.631 61.606 62.300 -0.105 0.000 0.937 35 V CB 1.936 33.714 31.823 -0.075 0.000 1.013 35 V HN 0.284 nan 8.190 nan 0.000 0.430 36 L N 3.804 124.981 121.223 -0.076 0.000 2.354 36 L HA 0.629 4.969 4.340 0.000 0.000 0.269 36 L C -2.460 174.460 176.870 0.083 0.000 1.005 36 L CA -1.782 53.024 54.840 -0.057 0.000 0.819 36 L CB 2.060 44.045 42.059 -0.123 0.000 1.311 36 L HN 0.441 nan 8.230 nan 0.000 0.423 37 P HA 0.041 nan 4.420 nan 0.000 0.272 37 P C 0.393 177.805 177.300 0.187 0.000 1.230 37 P CA -0.387 62.822 63.100 0.181 0.000 0.788 37 P CB 0.674 32.498 31.700 0.206 0.000 0.949 38 E N 1.180 121.431 120.200 0.086 0.000 2.331 38 E HA -0.247 4.103 4.350 0.000 0.000 0.199 38 E C 1.362 177.968 176.600 0.011 0.000 1.008 38 E CA 0.810 57.243 56.400 0.056 0.000 0.843 38 E CB 0.016 29.734 29.700 0.029 0.000 0.761 38 E HN 0.281 nan 8.360 nan 0.000 0.507 39 R N -0.698 119.763 120.500 -0.064 0.000 2.159 39 R HA -0.165 4.175 4.340 0.000 0.000 0.237 39 R C 0.934 177.008 176.300 -0.378 0.000 1.131 39 R CA 1.324 57.260 56.100 -0.273 0.000 0.982 39 R CB -0.191 29.814 30.300 -0.492 0.000 0.868 39 R HN 0.348 nan 8.270 nan 0.000 0.453 40 Y N 0.315 120.634 120.300 0.032 0.000 2.537 40 Y HA 0.050 4.600 4.550 0.000 0.000 0.303 40 Y C 2.017 177.938 175.900 0.034 0.000 1.176 40 Y CA 0.012 58.136 58.100 0.040 0.000 1.273 40 Y CB -0.042 38.441 38.460 0.039 0.000 1.110 40 Y HN 0.081 nan 8.280 nan 0.000 0.518 41 S N -0.689 115.068 115.700 0.096 0.000 2.402 41 S HA -0.267 4.203 4.470 0.000 0.000 0.233 41 S C 2.082 176.714 174.600 0.054 0.000 1.030 41 S CA 1.494 59.736 58.200 0.070 0.000 1.003 41 S CB -0.801 62.422 63.200 0.038 0.000 0.813 41 S HN 0.534 nan 8.310 nan 0.000 0.477 42 S N 1.357 117.089 115.700 0.053 0.000 2.555 42 S HA 0.189 4.659 4.470 0.000 0.000 0.230 42 S C 1.460 176.091 174.600 0.052 0.000 0.978 42 S CA 0.417 58.642 58.200 0.042 0.000 0.934 42 S CB -0.694 62.534 63.200 0.046 0.000 0.766 42 S HN 0.588 nan 8.310 nan 0.000 0.533 43 L N 0.531 121.808 121.223 0.090 0.000 2.607 43 L HA 0.273 4.613 4.340 0.000 0.000 0.228 43 L C 2.459 179.355 176.870 0.044 0.000 1.123 43 L CA 0.221 55.116 54.840 0.091 0.000 0.890 43 L CB -0.287 41.864 42.059 0.153 0.000 1.103 43 L HN 0.234 nan 8.230 nan 0.000 0.468 44 E N 1.387 121.600 120.200 0.021 0.000 2.048 44 E HA -0.277 4.073 4.350 0.000 0.000 0.202 44 E C 2.026 178.585 176.600 -0.069 0.000 1.021 44 E CA 2.461 58.861 56.400 0.001 0.000 0.825 44 E CB -0.260 29.429 29.700 -0.019 0.000 0.756 44 E HN 0.410 nan 8.360 nan 0.000 0.454 45 T N -2.726 111.695 114.554 -0.223 0.000 3.163 45 T HA 0.102 4.452 4.350 0.000 0.000 0.260 45 T C 1.062 175.662 174.700 -0.167 0.000 1.156 45 T CA 0.769 62.669 62.100 -0.334 0.000 1.072 45 T CB -0.085 68.461 68.868 -0.536 0.000 0.937 45 T HN 0.006 nan 8.240 nan 0.000 0.528 46 S N 0.100 115.752 115.700 -0.080 0.000 2.846 46 S HA 0.328 4.798 4.470 0.000 0.000 0.249 46 S C 1.451 176.053 174.600 0.003 0.000 1.028 46 S CA -0.735 57.428 58.200 -0.061 0.000 1.043 46 S CB 0.268 63.451 63.200 -0.030 0.000 0.990 46 S HN 0.405 nan 8.310 nan 0.000 0.564 47 R N 0.911 121.449 120.500 0.064 0.000 2.105 47 R HA -0.068 4.272 4.340 0.000 0.000 0.239 47 R C 2.005 178.417 176.300 0.186 0.000 1.135 47 R CA 1.094 57.280 56.100 0.143 0.000 0.967 47 R CB -0.402 30.045 30.300 0.245 0.000 0.861 47 R HN 0.266 nan 8.270 nan 0.000 0.442 48 L N 0.912 122.222 121.223 0.145 0.000 2.083 48 L HA -0.154 4.186 4.340 0.000 0.000 0.209 48 L C 2.344 179.184 176.870 -0.049 0.000 1.083 48 L CA 2.331 57.224 54.840 0.088 0.000 0.752 48 L CB -0.848 41.165 42.059 -0.077 0.000 0.899 48 L HN 0.301 nan 8.230 nan 0.000 0.433 49 T N -3.595 110.871 114.554 -0.147 0.000 3.023 49 T HA -0.059 4.291 4.350 0.000 0.000 0.266 49 T C 1.934 176.343 174.700 -0.485 0.000 1.093 49 T CA 0.793 62.684 62.100 -0.347 0.000 1.129 49 T CB -0.366 68.286 68.868 -0.361 0.000 0.899 49 T HN 0.188 nan 8.240 nan 0.000 0.491 50 I N 2.207 122.664 120.570 -0.188 0.000 2.353 50 I HA 0.058 4.228 4.170 0.000 0.000 0.248 50 I C 3.108 179.191 176.117 -0.057 0.000 1.119 50 I CA 1.050 62.325 61.300 -0.042 0.000 1.417 50 I CB -1.725 36.310 38.000 0.059 0.000 1.078 50 I HN 0.390 nan 8.210 nan 0.000 0.421 51 A N 0.944 123.741 122.820 -0.039 0.000 1.877 51 A HA -0.276 4.044 4.320 0.000 0.000 0.216 51 A C 2.306 179.803 177.584 -0.145 0.000 1.186 51 A CA 1.561 53.576 52.037 -0.037 0.000 0.620 51 A CB -1.156 17.927 19.000 0.138 0.000 0.822 51 A HN 0.391 nan 8.150 nan 0.000 0.443 52 F N -0.013 119.735 119.950 -0.337 0.000 2.095 52 F HA -0.204 4.323 4.527 0.000 0.000 0.298 52 F C 1.977 177.441 175.800 -0.560 0.000 1.104 52 F CA 1.762 59.474 58.000 -0.480 0.000 1.232 52 F CB -0.560 38.063 39.000 -0.628 0.000 0.987 52 F HN 0.258 nan 8.300 nan 0.000 0.475 53 F N 0.189 119.727 119.950 -0.687 0.000 2.126 53 F HA -0.219 4.308 4.527 0.000 0.000 0.299 53 F C 2.603 177.903 175.800 -0.833 0.000 1.096 53 F CA 0.622 58.060 58.000 -0.937 0.000 1.255 53 F CB -0.832 37.977 39.000 -0.317 0.000 0.997 53 F HN 0.151 nan 8.300 nan 0.000 0.479 54 A N 0.453 123.093 122.820 -0.299 0.000 1.872 54 A HA -0.075 4.245 4.320 0.000 0.000 0.214 54 A C 2.134 179.393 177.584 -0.540 0.000 1.187 54 A CA 1.066 52.908 52.037 -0.325 0.000 0.614 54 A CB -0.951 18.040 19.000 -0.014 0.000 0.826 54 A HN 0.324 nan 8.150 nan 0.000 0.442 55 L N -0.838 120.127 121.223 -0.430 0.000 2.005 55 L HA -0.143 4.197 4.340 0.000 0.000 0.207 55 L C 2.891 179.484 176.870 -0.462 0.000 1.072 55 L CA 1.618 56.242 54.840 -0.361 0.000 0.744 55 L CB -0.597 41.308 42.059 -0.256 0.000 0.895 55 L HN 0.465 nan 8.230 nan 0.000 0.433 56 S N -0.040 115.236 115.700 -0.707 0.000 2.399 56 S HA -0.125 4.345 4.470 0.000 0.000 0.231 56 S C 1.960 176.295 174.600 -0.441 0.000 1.022 56 S CA 1.288 59.099 58.200 -0.647 0.000 0.983 56 S CB -0.409 62.059 63.200 -1.220 0.000 0.803 56 S HN 0.530 nan 8.310 nan 0.000 0.480 57 G N 1.378 109.758 108.800 -0.701 0.000 2.404 57 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 57 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 57 G C 1.409 175.975 174.900 -0.557 0.000 1.174 57 G CA 0.765 45.386 45.100 -0.797 0.000 0.780 57 G HN 0.505 nan 8.290 nan 0.000 0.537 58 L N 0.437 121.349 121.223 -0.519 0.000 2.017 58 L HA -0.068 4.272 4.340 0.000 0.000 0.208 58 L C 2.606 179.423 176.870 -0.089 0.000 1.073 58 L CA 1.529 56.280 54.840 -0.147 0.000 0.745 58 L CB -0.415 41.583 42.059 -0.102 0.000 0.894 58 L HN 0.229 nan 8.230 nan 0.000 0.432 59 D N 0.034 120.350 120.400 -0.140 0.000 2.133 59 D HA -0.289 4.351 4.640 0.000 0.000 0.195 59 D C 2.115 178.386 176.300 -0.049 0.000 0.997 59 D CA 1.508 55.456 54.000 -0.085 0.000 0.840 59 D CB 0.019 40.755 40.800 -0.108 0.000 0.947 59 D HN 0.051 nan 8.370 nan 0.000 0.452 60 M N -0.526 119.035 119.600 -0.065 0.000 2.279 60 M HA 0.076 4.556 4.480 0.000 0.000 0.264 60 M C 1.429 177.742 176.300 0.021 0.000 1.062 60 M CA 1.157 56.436 55.300 -0.035 0.000 1.099 60 M CB 0.032 32.587 32.600 -0.075 0.000 1.394 60 M HN 0.126 nan 8.290 nan 0.000 0.426 61 L N -1.203 120.057 121.223 0.062 0.000 2.607 61 L HA 0.117 4.457 4.340 0.000 0.000 0.228 61 L C 0.092 177.017 176.870 0.092 0.000 1.123 61 L CA -0.171 54.750 54.840 0.135 0.000 0.890 61 L CB -0.256 41.938 42.059 0.225 0.000 1.103 61 L HN 0.242 nan 8.230 nan 0.000 0.468 62 D N 0.607 121.036 120.400 0.047 0.000 2.828 62 D HA -0.196 4.444 4.640 0.000 0.000 0.241 62 D C 0.070 176.392 176.300 0.037 0.000 1.142 62 D CA 0.649 54.668 54.000 0.033 0.000 0.755 62 D CB -0.782 40.040 40.800 0.037 0.000 1.014 62 D HN 0.200 nan 8.370 nan 0.000 0.420 63 S N 0.514 116.232 115.700 0.031 0.000 3.093 63 S HA 0.171 4.641 4.470 0.000 0.000 0.251 63 S C 1.533 176.142 174.600 0.014 0.000 0.905 63 S CA -0.562 57.658 58.200 0.033 0.000 1.124 63 S CB 0.151 63.389 63.200 0.063 0.000 1.124 63 S HN 0.404 nan 8.310 nan 0.000 0.574 64 L N 2.248 123.469 121.223 -0.004 0.000 2.265 64 L HA -0.142 4.198 4.340 0.000 0.000 0.215 64 L C 2.382 179.248 176.870 -0.008 0.000 1.117 64 L CA 1.392 56.221 54.840 -0.018 0.000 0.782 64 L CB -0.287 41.756 42.059 -0.026 0.000 0.914 64 L HN 0.517 nan 8.230 nan 0.000 0.441 65 D N 0.101 120.502 120.400 0.000 0.000 2.263 65 D HA -0.160 4.480 4.640 0.000 0.000 0.208 65 D C 1.755 178.055 176.300 0.000 0.000 0.971 65 D CA 1.497 55.498 54.000 0.002 0.000 0.867 65 D CB -0.446 40.357 40.800 0.005 0.000 0.929 65 D HN 0.400 nan 8.370 nan 0.000 0.492 66 V N -0.545 119.370 119.914 0.002 0.000 3.541 66 V HA 0.073 4.193 4.120 0.000 0.000 0.272 66 V C 0.816 176.905 176.094 -0.009 0.000 1.215 66 V CA 0.327 62.627 62.300 -0.000 0.000 1.176 66 V CB -1.291 30.537 31.823 0.009 0.000 0.854 66 V HN 0.232 nan 8.190 nan 0.000 0.496 67 V N -2.647 117.261 119.914 -0.011 0.000 3.078 67 V HA 0.588 4.708 4.120 0.000 0.000 0.311 67 V C -0.221 175.867 176.094 -0.011 0.000 1.138 67 V CA -0.949 61.340 62.300 -0.019 0.000 1.007 67 V CB 1.875 33.681 31.823 -0.028 0.000 1.045 67 V HN 0.229 nan 8.190 nan 0.000 0.432 68 N N 2.320 121.014 118.700 -0.010 0.000 2.605 68 N HA 0.192 4.932 4.740 0.000 0.000 0.258 68 N C 0.924 176.445 175.510 0.019 0.000 1.156 68 N CA 0.083 53.135 53.050 0.004 0.000 1.008 68 N CB 0.614 39.102 38.487 0.002 0.000 1.354 68 N HN 0.823 nan 8.380 nan 0.000 0.509 69 K N 1.424 121.837 120.400 0.021 0.000 2.059 69 K HA -0.185 4.136 4.320 0.000 0.000 0.212 69 K C 0.786 177.425 176.600 0.064 0.000 1.050 69 K CA 1.539 57.846 56.287 0.034 0.000 0.927 69 K CB 0.174 32.691 32.500 0.028 0.000 0.714 69 K HN 0.505 nan 8.250 nan 0.000 0.447 70 D N 1.031 121.470 120.400 0.064 0.000 2.123 70 D HA -0.161 4.480 4.640 0.000 0.000 0.196 70 D C 1.624 177.994 176.300 0.117 0.000 0.992 70 D CA 1.159 55.211 54.000 0.088 0.000 0.833 70 D CB -0.256 40.585 40.800 0.069 0.000 0.954 70 D HN 0.202 nan 8.370 nan 0.000 0.455 71 D N 0.759 121.217 120.400 0.097 0.000 2.084 71 D HA -0.083 4.557 4.640 0.000 0.000 0.194 71 D C 2.412 178.822 176.300 0.183 0.000 0.990 71 D CA 0.445 54.517 54.000 0.119 0.000 0.826 71 D CB -0.210 40.626 40.800 0.060 0.000 0.971 71 D HN 0.259 nan 8.370 nan 0.000 0.453 72 I N 1.026 121.683 120.570 0.144 0.000 2.208 72 I HA -0.243 3.927 4.170 0.000 0.000 0.245 72 I C 2.481 178.761 176.117 0.273 0.000 1.097 72 I CA 0.737 62.159 61.300 0.203 0.000 1.363 72 I CB -0.196 37.868 38.000 0.107 0.000 1.051 72 I HN -0.021 nan 8.210 nan 0.000 0.413 73 I N 0.436 121.123 120.570 0.196 0.000 2.264 73 I HA -0.252 3.918 4.170 0.000 0.000 0.248 73 I C 2.500 178.791 176.117 0.290 0.000 1.111 73 I CA 1.182 62.599 61.300 0.195 0.000 1.382 73 I CB -0.392 37.726 38.000 0.197 0.000 1.060 73 I HN 0.262 nan 8.210 nan 0.000 0.418 74 E N -0.130 120.257 120.200 0.311 0.000 2.107 74 E HA -0.242 4.109 4.350 0.000 0.000 0.191 74 E C 1.724 178.535 176.600 0.351 0.000 0.982 74 E CA 1.070 57.673 56.400 0.338 0.000 0.809 74 E CB -0.388 29.518 29.700 0.345 0.000 0.756 74 E HN 0.603 nan 8.360 nan 0.000 0.459 75 W N 1.922 123.360 121.300 0.230 0.000 2.355 75 W HA -0.128 4.532 4.660 0.000 0.000 0.309 75 W C 1.983 178.571 176.519 0.115 0.000 1.206 75 W CA 1.389 58.871 57.345 0.229 0.000 1.284 75 W CB -0.502 29.062 29.460 0.172 0.000 1.145 75 W HN -0.073 nan 8.180 nan 0.000 0.502 76 I N -0.516 120.044 120.570 -0.016 0.000 2.127 76 I HA -0.389 3.781 4.170 0.000 0.000 0.241 76 I C 2.176 178.193 176.117 -0.167 0.000 1.075 76 I CA 1.631 62.773 61.300 -0.263 0.000 1.334 76 I CB -0.967 36.934 38.000 -0.164 0.000 1.040 76 I HN -0.064 nan 8.210 nan 0.000 0.405 77 Y N 1.092 121.382 120.300 -0.017 0.000 2.403 77 Y HA -0.217 4.333 4.550 0.000 0.000 0.291 77 Y C 2.915 178.657 175.900 -0.263 0.000 1.143 77 Y CA 1.402 59.466 58.100 -0.060 0.000 1.257 77 Y CB -0.602 37.833 38.460 -0.042 0.000 0.984 77 Y HN 0.285 nan 8.280 nan 0.000 0.550 78 S N -1.011 114.546 115.700 -0.238 0.000 2.515 78 S HA -0.052 4.418 4.470 0.000 0.000 0.231 78 S C 1.487 175.852 174.600 -0.393 0.000 0.987 78 S CA 0.600 58.514 58.200 -0.477 0.000 0.936 78 S CB -0.607 62.114 63.200 -0.799 0.000 0.766 78 S HN 0.491 nan 8.310 nan 0.000 0.528 79 L N 0.545 121.547 121.223 -0.369 0.000 2.592 79 L HA 0.287 4.627 4.340 0.000 0.000 0.227 79 L C 1.247 177.872 176.870 -0.409 0.000 1.127 79 L CA -0.061 54.584 54.840 -0.325 0.000 0.884 79 L CB -0.191 41.685 42.059 -0.305 0.000 1.065 79 L HN 0.408 nan 8.230 nan 0.000 0.457 80 Q N 1.361 120.777 119.800 -0.641 0.000 2.296 80 Q HA 0.184 4.524 4.340 0.000 0.000 0.262 80 Q C -0.669 175.005 176.000 -0.544 0.000 0.981 80 Q CA -0.225 54.951 55.803 -1.046 0.000 0.905 80 Q CB 1.428 29.528 28.738 -1.063 0.000 1.186 80 Q HN -0.022 nan 8.270 nan 0.000 0.399 81 V N 7.059 126.700 119.914 -0.455 0.000 2.356 81 V HA 0.152 4.272 4.120 0.000 0.000 0.258 81 V C 0.187 176.143 176.094 -0.230 0.000 1.065 81 V CA -0.116 62.025 62.300 -0.265 0.000 0.935 81 V CB -0.021 31.692 31.823 -0.183 0.000 1.061 81 V HN 0.743 nan 8.190 nan 0.000 0.484 82 L N 7.960 129.064 121.223 -0.200 0.000 2.399 82 L HA 0.463 4.803 4.340 0.000 0.000 0.266 82 L C -1.855 174.949 176.870 -0.110 0.000 1.114 82 L CA -1.803 52.945 54.840 -0.153 0.000 0.804 82 L CB 1.265 43.238 42.059 -0.142 0.000 1.146 82 L HN 0.373 nan 8.230 nan 0.000 0.451 83 P HA 0.076 nan 4.420 nan 0.000 0.275 83 P C -0.440 176.821 177.300 -0.065 0.000 1.227 83 P CA -0.369 62.688 63.100 -0.071 0.000 0.781 83 P CB 0.699 32.362 31.700 -0.062 0.000 0.906 84 T N -1.275 113.245 114.554 -0.057 0.000 2.698 84 T HA 0.227 4.577 4.350 0.000 0.000 0.295 84 T C 1.743 176.415 174.700 -0.046 0.000 1.007 84 T CA 0.389 62.459 62.100 -0.050 0.000 0.980 84 T CB -0.437 68.404 68.868 -0.044 0.000 1.036 84 T HN 0.434 nan 8.240 nan 0.000 0.526 85 E N 1.102 121.277 120.200 -0.041 0.000 2.033 85 E HA -0.244 4.106 4.350 0.000 0.000 0.199 85 E C 1.658 178.237 176.600 -0.035 0.000 1.011 85 E CA 1.988 58.365 56.400 -0.037 0.000 0.815 85 E CB -1.573 28.108 29.700 -0.033 0.000 0.755 85 E HN 0.971 nan 8.360 nan 0.000 0.451 86 D N -0.482 119.898 120.400 -0.034 0.000 2.371 86 D HA -0.114 4.526 4.640 0.000 0.000 0.221 86 D C 0.562 176.841 176.300 -0.034 0.000 0.986 86 D CA 0.623 54.604 54.000 -0.032 0.000 0.899 86 D CB -0.399 40.383 40.800 -0.031 0.000 0.902 86 D HN 0.539 nan 8.370 nan 0.000 0.530 87 R N -0.439 120.039 120.500 -0.037 0.000 3.641 87 R HA -0.158 4.182 4.340 0.000 0.000 0.286 87 R C 0.729 177.007 176.300 -0.037 0.000 1.153 87 R CA 0.882 56.958 56.100 -0.039 0.000 0.775 87 R CB -3.009 27.268 30.300 -0.037 0.000 1.215 87 R HN 0.468 nan 8.270 nan 0.000 0.474 88 S N 0.216 115.894 115.700 -0.037 0.000 2.593 88 S HA -0.031 4.439 4.470 0.000 0.000 0.217 88 S C 1.041 175.617 174.600 -0.040 0.000 0.966 88 S CA 0.380 58.558 58.200 -0.037 0.000 0.914 88 S CB 0.030 63.208 63.200 -0.037 0.000 0.776 88 S HN 0.546 nan 8.310 nan 0.000 0.523 89 N N 1.039 119.714 118.700 -0.042 0.000 2.338 89 N HA 0.200 4.940 4.740 0.000 0.000 0.251 89 N C 0.859 176.343 175.510 -0.045 0.000 1.199 89 N CA -0.374 52.649 53.050 -0.045 0.000 0.879 89 N CB -0.365 38.092 38.487 -0.049 0.000 1.159 89 N HN 0.324 nan 8.380 nan 0.000 0.514 90 L N 0.272 121.471 121.223 -0.040 0.000 2.083 90 L HA -0.115 4.225 4.340 0.000 0.000 0.209 90 L C 1.030 177.880 176.870 -0.032 0.000 1.083 90 L CA 1.328 56.145 54.840 -0.038 0.000 0.752 90 L CB -0.204 41.836 42.059 -0.033 0.000 0.899 90 L HN 0.090 nan 8.230 nan 0.000 0.433 91 D N 0.053 120.436 120.400 -0.029 0.000 2.392 91 D HA -0.099 4.541 4.640 0.000 0.000 0.228 91 D C 1.473 177.758 176.300 -0.026 0.000 1.003 91 D CA 0.814 54.800 54.000 -0.024 0.000 0.917 91 D CB 0.099 40.885 40.800 -0.024 0.000 0.890 91 D HN 0.414 nan 8.370 nan 0.000 0.532 92 R N -0.768 119.712 120.500 -0.034 0.000 2.565 92 R HA 0.215 4.555 4.340 0.000 0.000 0.347 92 R C 0.127 176.400 176.300 -0.045 0.000 1.010 92 R CA -0.247 55.831 56.100 -0.037 0.000 1.126 92 R CB 0.433 30.709 30.300 -0.040 0.000 1.331 92 R HN 0.006 nan 8.270 nan 0.000 0.552 93 C N 0.842 120.113 119.300 -0.047 0.000 2.520 93 C HA 0.774 5.234 4.460 0.000 0.000 0.376 93 C C 1.387 176.353 174.990 -0.041 0.000 1.268 93 C CA 0.337 59.316 59.018 -0.065 0.000 2.414 93 C CB 0.971 28.670 27.740 -0.068 0.000 2.521 93 C HN 0.789 nan 8.230 nan 0.000 0.618 94 G N 0.745 109.505 108.800 -0.066 0.000 2.439 94 G HA2 0.289 4.249 3.960 0.000 0.000 0.186 94 G HA3 0.289 4.249 3.960 0.000 0.000 0.186 94 G C -1.640 173.238 174.900 -0.038 0.000 1.260 94 G CA -0.483 44.648 45.100 0.051 0.000 1.020 94 G HN 0.419 nan 8.290 nan 0.000 0.470 95 F N 1.177 121.085 119.950 -0.071 0.000 2.561 95 F HA 0.779 5.306 4.527 0.000 0.000 0.321 95 F C 0.847 176.605 175.800 -0.069 0.000 1.065 95 F CA -0.720 57.220 58.000 -0.100 0.000 0.934 95 F CB 2.127 41.042 39.000 -0.142 0.000 1.215 95 F HN 0.391 nan 8.300 nan 0.000 0.471 96 R N 0.002 120.537 120.500 0.059 0.000 2.573 96 R HA 0.493 4.833 4.340 0.000 0.000 0.272 96 R C 0.955 177.282 176.300 0.045 0.000 1.009 96 R CA -0.382 55.748 56.100 0.051 0.000 1.059 96 R CB 0.728 31.015 30.300 -0.021 0.000 1.112 96 R HN 0.902 nan 8.270 nan 0.000 0.517 97 G N -0.160 108.686 108.800 0.076 0.000 2.511 97 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 97 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 97 G C 0.275 175.218 174.900 0.070 0.000 1.133 97 G CA 0.826 45.935 45.100 0.014 0.000 0.792 97 G HN 0.623 nan 8.290 nan 0.000 0.539 98 S N -1.884 113.912 115.700 0.160 0.000 2.694 98 S HA 0.342 4.812 4.470 0.000 0.000 0.273 98 S C 0.359 175.072 174.600 0.188 0.000 1.180 98 S CA 0.485 58.810 58.200 0.210 0.000 0.864 98 S CB 0.723 64.106 63.200 0.306 0.000 1.198 98 S HN 0.489 nan 8.310 nan 0.000 0.499 99 S N 0.248 116.063 115.700 0.193 0.000 2.622 99 S HA 0.125 4.595 4.470 0.000 0.000 0.236 99 S C 1.298 175.929 174.600 0.053 0.000 0.956 99 S CA 0.185 58.433 58.200 0.079 0.000 0.971 99 S CB -1.336 61.951 63.200 0.146 0.000 0.782 99 S HN 1.028 nan 8.310 nan 0.000 0.468 100 Y N 0.642 120.968 120.300 0.044 0.000 2.465 100 Y HA 0.086 4.636 4.550 0.000 0.000 0.289 100 Y C 1.446 177.358 175.900 0.021 0.000 1.150 100 Y CA 0.263 58.386 58.100 0.039 0.000 1.293 100 Y CB -0.696 37.785 38.460 0.035 0.000 0.977 100 Y HN 0.306 nan 8.280 nan 0.000 0.556 101 L N 0.427 121.258 121.223 -0.654 0.000 2.478 101 L HA 0.131 4.471 4.340 0.000 0.000 0.223 101 L C 1.816 178.592 176.870 -0.157 0.000 1.140 101 L CA 1.080 55.634 54.840 -0.477 0.000 0.842 101 L CB -0.657 41.001 42.059 -0.668 0.000 0.953 101 L HN 0.686 nan 8.230 nan 0.000 0.452 102 G N 0.674 109.421 108.800 -0.089 0.000 2.132 102 G HA2 -0.258 3.702 3.960 0.000 0.000 0.234 102 G HA3 -0.258 3.702 3.960 0.000 0.000 0.234 102 G C 0.218 175.131 174.900 0.021 0.000 0.989 102 G CA -0.297 44.807 45.100 0.007 0.000 0.676 102 G HN 0.265 nan 8.290 nan 0.000 0.522 103 I N 2.780 123.336 120.570 -0.025 0.000 2.529 103 I HA 0.219 4.389 4.170 0.000 0.000 0.284 103 I C -0.894 175.237 176.117 0.023 0.000 1.082 103 I CA -1.733 59.566 61.300 -0.002 0.000 1.406 103 I CB 0.709 38.670 38.000 -0.065 0.000 1.405 103 I HN 0.007 nan 8.210 nan 0.000 0.548 104 P HA -0.090 nan 4.420 nan 0.000 0.263 104 P C -0.385 176.973 177.300 0.097 0.000 1.195 104 P CA -0.084 63.064 63.100 0.080 0.000 0.762 104 P CB 0.247 31.983 31.700 0.061 0.000 0.799 105 F N 3.925 123.881 119.950 0.010 0.000 2.548 105 F HA -0.065 4.462 4.527 0.000 0.000 0.403 105 F C 0.522 176.324 175.800 0.004 0.000 1.004 105 F CA 0.956 58.965 58.000 0.015 0.000 1.177 105 F CB -0.063 38.963 39.000 0.042 0.000 0.974 105 F HN 0.373 nan 8.300 nan 0.000 0.541 106 N N 7.631 126.010 118.700 -0.534 0.000 2.664 106 N HA 0.285 5.025 4.740 0.000 0.000 0.268 106 N C -2.873 172.351 175.510 -0.477 0.000 1.222 106 N CA -1.792 51.042 53.050 -0.361 0.000 0.805 106 N CB 1.305 39.684 38.487 -0.179 0.000 1.399 106 N HN 0.160 nan 8.380 nan 0.000 0.547 107 P HA 0.070 nan 4.420 nan 0.000 0.237 107 P C -0.689 176.509 177.300 -0.170 0.000 1.701 107 P CA 0.199 63.131 63.100 -0.280 0.000 0.955 107 P CB -0.606 31.029 31.700 -0.108 0.000 1.937 108 S N -1.099 114.493 115.700 -0.180 0.000 3.549 108 S HA -0.222 4.248 4.470 0.000 0.000 0.366 108 S C 1.413 175.907 174.600 -0.178 0.000 1.012 108 S CA 1.603 59.701 58.200 -0.169 0.000 1.141 108 S CB -1.680 61.432 63.200 -0.146 0.000 0.910 108 S HN 0.717 nan 8.310 nan 0.000 0.471 109 K N -0.580 119.735 120.400 -0.141 0.000 2.225 109 K HA 0.444 4.764 4.320 0.000 0.000 0.204 109 K C 0.663 177.211 176.600 -0.086 0.000 1.047 109 K CA 1.315 57.538 56.287 -0.107 0.000 0.970 109 K CB -0.945 31.513 32.500 -0.070 0.000 0.939 109 K HN 0.964 nan 8.250 nan 0.000 0.472 110 N N 0.372 119.024 118.700 -0.080 0.000 2.485 110 N HA 0.657 5.397 4.740 0.000 0.000 0.280 110 N C -1.602 173.863 175.510 -0.075 0.000 1.205 110 N CA -0.910 52.101 53.050 -0.065 0.000 0.959 110 N CB 0.334 38.791 38.487 -0.048 0.000 1.206 110 N HN 0.568 nan 8.380 nan 0.000 0.545 111 P HA 0.533 nan 4.420 nan 0.000 0.272 111 P C 0.718 177.976 177.300 -0.071 0.000 1.240 111 P CA 0.636 63.696 63.100 -0.067 0.000 0.791 111 P CB -0.021 31.647 31.700 -0.054 0.000 0.978 112 G N 0.223 108.977 108.800 -0.076 0.000 2.441 112 G HA2 0.460 4.420 3.960 0.000 0.000 0.243 112 G HA3 0.460 4.420 3.960 0.000 0.000 0.243 112 G C 0.407 175.274 174.900 -0.055 0.000 1.281 112 G CA 0.784 45.837 45.100 -0.077 0.000 0.854 112 G HN 0.780 nan 8.290 nan 0.000 0.560 113 T N -0.234 114.292 114.554 -0.047 0.000 2.733 113 T HA 0.623 4.973 4.350 0.000 0.000 0.294 113 T C 0.592 175.289 174.700 -0.005 0.000 0.956 113 T CA -0.125 61.961 62.100 -0.024 0.000 0.987 113 T CB 1.423 70.283 68.868 -0.013 0.000 0.920 113 T HN 1.021 nan 8.240 nan 0.000 0.470 114 A N 3.163 125.977 122.820 -0.010 0.000 2.561 114 A HA 0.333 4.653 4.320 0.000 0.000 0.234 114 A C 0.311 177.921 177.584 0.044 0.000 1.055 114 A CA 0.084 52.119 52.037 -0.002 0.000 0.756 114 A CB -0.190 18.793 19.000 -0.029 0.000 0.986 114 A HN 1.071 nan 8.150 nan 0.000 0.505 115 H N 2.594 121.626 119.070 -0.063 0.000 3.154 115 H HA 0.280 4.836 4.556 0.000 0.000 0.330 115 H C -2.504 172.770 175.328 -0.089 0.000 1.033 115 H CA -1.230 54.788 56.048 -0.051 0.000 1.393 115 H CB 1.775 31.514 29.762 -0.038 0.000 1.951 115 H HN 0.362 nan 8.280 nan 0.000 0.466 116 P HA -0.116 nan 4.420 nan 0.000 0.218 116 P C 0.106 177.143 177.300 -0.439 0.000 1.146 116 P CA 1.491 64.434 63.100 -0.263 0.000 0.820 116 P CB 0.090 31.575 31.700 -0.358 0.000 0.778 117 Y N -2.605 117.909 120.300 0.358 0.000 2.641 117 Y HA 0.265 4.815 4.550 0.000 0.000 0.248 117 Y C 0.256 176.132 175.900 -0.040 0.000 1.170 117 Y CA -0.971 57.210 58.100 0.135 0.000 1.201 117 Y CB 0.003 38.544 38.460 0.136 0.000 1.232 117 Y HN -0.151 nan 8.280 nan 0.000 0.537 118 D N 1.447 121.832 120.400 -0.025 0.000 2.295 118 D HA 0.467 5.107 4.640 0.000 0.000 0.248 118 D C -0.225 176.029 176.300 -0.076 0.000 1.154 118 D CA 0.183 54.078 54.000 -0.176 0.000 0.857 118 D CB 0.724 41.355 40.800 -0.280 0.000 1.117 118 D HN 0.155 nan 8.370 nan 0.000 0.468 119 S N 1.492 117.158 115.700 -0.057 0.000 2.611 119 S HA 0.728 5.198 4.470 0.000 0.000 0.268 119 S C 0.141 174.734 174.600 -0.011 0.000 1.156 119 S CA -0.876 57.303 58.200 -0.035 0.000 0.817 119 S CB 0.797 63.989 63.200 -0.013 0.000 1.122 119 S HN 0.476 nan 8.310 nan 0.000 0.466 120 G N -0.013 108.781 108.800 -0.010 0.000 2.616 120 G HA2 0.492 4.452 3.960 0.000 0.000 0.268 120 G HA3 0.492 4.452 3.960 0.000 0.000 0.268 120 G C -0.775 174.168 174.900 0.070 0.000 1.213 120 G CA -0.268 44.852 45.100 0.033 0.000 0.926 120 G HN 0.873 nan 8.290 nan 0.000 0.523 121 H N 0.719 119.786 119.070 -0.006 0.000 2.744 121 H HA 0.221 4.777 4.556 0.000 0.000 0.339 121 H C 1.071 176.359 175.328 -0.067 0.000 1.004 121 H CA -0.712 55.306 56.048 -0.050 0.000 1.257 121 H CB 1.762 31.511 29.762 -0.022 0.000 1.552 121 H HN 0.385 nan 8.280 nan 0.000 0.522 122 I N 4.015 124.424 120.570 -0.268 0.000 2.236 122 I HA -0.347 3.823 4.170 0.000 0.000 0.249 122 I C 1.925 178.077 176.117 0.060 0.000 1.102 122 I CA 1.966 63.174 61.300 -0.153 0.000 1.365 122 I CB -0.052 37.757 38.000 -0.318 0.000 1.051 122 I HN 0.707 nan 8.210 nan 0.000 0.420 123 A N -0.232 122.750 122.820 0.271 0.000 2.066 123 A HA -0.129 4.191 4.320 0.000 0.000 0.218 123 A C 2.100 179.776 177.584 0.154 0.000 1.157 123 A CA 1.097 53.339 52.037 0.342 0.000 0.670 123 A CB -0.265 19.005 19.000 0.450 0.000 0.804 123 A HN 0.425 nan 8.150 nan 0.000 0.453 124 M N -0.882 118.809 119.600 0.151 0.000 2.287 124 M HA -0.003 4.477 4.480 0.000 0.000 0.266 124 M C 2.021 178.267 176.300 -0.090 0.000 1.079 124 M CA 1.553 56.844 55.300 -0.015 0.000 1.146 124 M CB -1.916 30.708 32.600 0.040 0.000 1.374 124 M HN 0.324 nan 8.290 nan 0.000 0.435 125 T N 0.503 115.066 114.554 0.016 0.000 2.746 125 T HA -0.170 4.180 4.350 0.000 0.000 0.267 125 T C 1.695 176.277 174.700 -0.197 0.000 1.039 125 T CA 1.471 63.546 62.100 -0.041 0.000 1.142 125 T CB -0.468 68.446 68.868 0.076 0.000 0.866 125 T HN 0.353 nan 8.240 nan 0.000 0.444 126 Y N 3.048 123.215 120.300 -0.222 0.000 2.070 126 Y HA -0.196 4.354 4.550 0.000 0.000 0.279 126 Y C 2.714 178.396 175.900 -0.364 0.000 1.134 126 Y CA 1.911 59.847 58.100 -0.273 0.000 1.113 126 Y CB -1.292 37.029 38.460 -0.232 0.000 0.981 126 Y HN 0.291 nan 8.280 nan 0.000 0.487 127 T N -1.888 112.085 114.554 -0.970 0.000 2.881 127 T HA -0.052 4.298 4.350 0.000 0.000 0.270 127 T C 2.196 176.511 174.700 -0.642 0.000 1.068 127 T CA 1.132 62.570 62.100 -1.104 0.000 1.131 127 T CB -1.377 66.987 68.868 -0.840 0.000 0.871 127 T HN 0.451 nan 8.240 nan 0.000 0.479 128 G N 1.989 110.423 108.800 -0.609 0.000 2.453 128 G HA2 -0.050 3.910 3.960 0.000 0.000 0.215 128 G HA3 -0.050 3.910 3.960 0.000 0.000 0.215 128 G C 1.490 175.958 174.900 -0.720 0.000 1.201 128 G CA 0.755 45.404 45.100 -0.752 0.000 0.784 128 G HN 0.506 nan 8.290 nan 0.000 0.545 129 L N 0.565 121.363 121.223 -0.709 0.000 2.042 129 L HA -0.138 4.203 4.340 0.000 0.000 0.210 129 L C 3.111 179.820 176.870 -0.268 0.000 1.076 129 L CA 1.397 55.984 54.840 -0.420 0.000 0.749 129 L CB -0.527 41.380 42.059 -0.253 0.000 0.893 129 L HN 0.337 nan 8.230 nan 0.000 0.432 130 S N -0.967 114.555 115.700 -0.296 0.000 2.370 130 S HA -0.235 4.235 4.470 0.000 0.000 0.226 130 S C 2.178 176.723 174.600 -0.091 0.000 1.033 130 S CA 1.676 59.767 58.200 -0.181 0.000 1.011 130 S CB -0.321 62.648 63.200 -0.385 0.000 0.852 130 S HN 0.507 nan 8.310 nan 0.000 0.457 131 C N 1.024 120.243 119.300 -0.136 0.000 2.432 131 C HA 0.044 4.504 4.460 0.000 0.000 0.277 131 C C 2.526 177.453 174.990 -0.104 0.000 1.249 131 C CA 0.623 59.588 59.018 -0.087 0.000 1.725 131 C CB -1.578 26.103 27.740 -0.098 0.000 2.028 131 C HN 0.586 nan 8.230 nan 0.000 0.477 132 L N 0.415 121.538 121.223 -0.167 0.000 2.013 132 L HA -0.211 4.130 4.340 0.000 0.000 0.212 132 L C 2.398 179.235 176.870 -0.055 0.000 1.073 132 L CA 1.722 56.484 54.840 -0.130 0.000 0.753 132 L CB -0.589 41.348 42.059 -0.203 0.000 0.890 132 L HN 0.368 nan 8.230 nan 0.000 0.432 133 I N -0.253 120.282 120.570 -0.058 0.000 2.226 133 I HA -0.323 3.847 4.170 0.000 0.000 0.245 133 I C 2.430 178.529 176.117 -0.031 0.000 1.100 133 I CA 1.496 62.773 61.300 -0.038 0.000 1.374 133 I CB -0.249 37.725 38.000 -0.044 0.000 1.057 133 I HN 0.194 nan 8.210 nan 0.000 0.413 134 I N 0.492 121.042 120.570 -0.034 0.000 2.286 134 I HA -0.283 3.887 4.170 0.000 0.000 0.248 134 I C 2.121 178.216 176.117 -0.035 0.000 1.115 134 I CA 1.450 62.727 61.300 -0.038 0.000 1.392 134 I CB -0.236 37.724 38.000 -0.066 0.000 1.065 134 I HN 0.231 nan 8.210 nan 0.000 0.418 135 L N 0.251 121.457 121.223 -0.028 0.000 2.599 135 L HA 0.124 4.464 4.340 0.000 0.000 0.230 135 L C 1.640 178.516 176.870 0.010 0.000 1.141 135 L CA 0.665 55.500 54.840 -0.009 0.000 0.877 135 L CB -0.290 41.771 42.059 0.003 0.000 1.009 135 L HN 0.527 nan 8.230 nan 0.000 0.447 136 G N -0.591 108.213 108.800 0.006 0.000 2.195 136 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 136 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 136 G C 0.256 175.180 174.900 0.041 0.000 0.984 136 G CA 0.130 45.240 45.100 0.016 0.000 0.633 136 G HN 0.391 nan 8.290 nan 0.000 0.525 137 D N 1.122 121.559 120.400 0.062 0.000 2.400 137 D HA 0.240 4.880 4.640 0.000 0.000 0.238 137 D C 1.052 177.421 176.300 0.116 0.000 1.157 137 D CA 0.699 54.770 54.000 0.117 0.000 0.889 137 D CB 0.684 41.587 40.800 0.171 0.000 1.199 137 D HN 0.294 nan 8.370 nan 0.000 0.436 138 D N 1.746 122.243 120.400 0.162 0.000 2.363 138 D HA -0.013 4.627 4.640 0.000 0.000 0.214 138 D C 1.173 177.666 176.300 0.322 0.000 1.093 138 D CA -0.308 53.809 54.000 0.196 0.000 0.837 138 D CB -0.121 40.794 40.800 0.191 0.000 0.948 138 D HN 0.265 nan 8.370 nan 0.000 0.507 139 L N 0.352 121.764 121.223 0.316 0.000 4.625 139 L HA -0.290 4.050 4.340 0.000 0.000 0.428 139 L C 1.789 178.837 176.870 0.296 0.000 1.129 139 L CA 1.013 56.074 54.840 0.368 0.000 0.978 139 L CB -2.955 39.357 42.059 0.423 0.000 2.043 139 L HN 0.288 nan 8.230 nan 0.000 0.847 140 S N -1.052 114.778 115.700 0.218 0.000 2.419 140 S HA -0.134 4.336 4.470 0.000 0.000 0.233 140 S C 1.657 176.264 174.600 0.011 0.000 1.016 140 S CA 1.322 59.571 58.200 0.081 0.000 0.974 140 S CB -0.254 62.978 63.200 0.054 0.000 0.786 140 S HN 0.677 nan 8.310 nan 0.000 0.492 141 R N 0.719 121.213 120.500 -0.009 0.000 2.310 141 R HA 0.311 4.651 4.340 0.000 0.000 0.202 141 R C -0.531 175.819 176.300 0.083 0.000 0.933 141 R CA -0.062 55.929 56.100 -0.182 0.000 1.054 141 R CB 0.086 29.889 30.300 -0.828 0.000 0.985 141 R HN 0.256 nan 8.270 nan 0.000 0.489 142 V N 2.159 122.226 119.914 0.255 0.000 2.432 142 V HA 0.003 4.123 4.120 0.000 0.000 0.271 142 V C 0.231 176.377 176.094 0.087 0.000 1.046 142 V CA -0.564 61.898 62.300 0.269 0.000 0.945 142 V CB 1.314 33.316 31.823 0.298 0.000 0.992 142 V HN 0.085 nan 8.190 nan 0.000 0.471 143 D N 4.752 125.176 120.400 0.039 0.000 2.545 143 D HA 0.087 4.727 4.640 0.000 0.000 0.227 143 D C 1.307 177.600 176.300 -0.012 0.000 1.150 143 D CA 0.063 54.051 54.000 -0.020 0.000 1.046 143 D CB 0.366 41.138 40.800 -0.047 0.000 1.098 143 D HN 0.507 nan 8.370 nan 0.000 0.502 144 K N 1.125 121.508 120.400 -0.027 0.000 2.059 144 K HA -0.201 4.119 4.320 0.000 0.000 0.212 144 K C 1.510 178.087 176.600 -0.039 0.000 1.050 144 K CA 1.144 57.410 56.287 -0.034 0.000 0.927 144 K CB 0.252 32.689 32.500 -0.105 0.000 0.714 144 K HN 0.327 nan 8.250 nan 0.000 0.447 145 E N 0.158 120.326 120.200 -0.053 0.000 2.106 145 E HA -0.138 4.212 4.350 0.000 0.000 0.192 145 E C 1.999 178.580 176.600 -0.032 0.000 0.984 145 E CA 1.104 57.478 56.400 -0.044 0.000 0.806 145 E CB -0.171 29.499 29.700 -0.050 0.000 0.750 145 E HN 0.346 nan 8.360 nan 0.000 0.458 146 A N 0.687 123.487 122.820 -0.034 0.000 1.898 146 A HA -0.167 4.153 4.320 0.000 0.000 0.216 146 A C 2.626 180.198 177.584 -0.021 0.000 1.181 146 A CA 1.307 53.324 52.037 -0.034 0.000 0.620 146 A CB -0.868 18.103 19.000 -0.048 0.000 0.819 146 A HN 0.332 nan 8.150 nan 0.000 0.442 147 C N -0.650 118.647 119.300 -0.004 0.000 2.432 147 C HA -0.066 4.394 4.460 0.000 0.000 0.277 147 C C 2.645 177.636 174.990 0.002 0.000 1.249 147 C CA 1.044 60.073 59.018 0.018 0.000 1.725 147 C CB -1.508 26.268 27.740 0.060 0.000 2.028 147 C HN 0.628 nan 8.230 nan 0.000 0.477 148 L N 1.016 122.233 121.223 -0.009 0.000 2.083 148 L HA -0.165 4.175 4.340 0.000 0.000 0.209 148 L C 2.867 179.740 176.870 0.004 0.000 1.083 148 L CA 1.592 56.425 54.840 -0.012 0.000 0.752 148 L CB -0.809 41.237 42.059 -0.020 0.000 0.899 148 L HN 0.359 nan 8.230 nan 0.000 0.433 149 A N 0.374 123.192 122.820 -0.003 0.000 1.898 149 A HA -0.104 4.216 4.320 0.000 0.000 0.216 149 A C 2.418 180.005 177.584 0.004 0.000 1.181 149 A CA 1.680 53.716 52.037 -0.001 0.000 0.620 149 A CB -1.180 17.812 19.000 -0.013 0.000 0.819 149 A HN 0.430 nan 8.150 nan 0.000 0.442 150 G N -0.485 108.315 108.800 -0.001 0.000 2.408 150 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 150 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 150 G C 1.579 176.492 174.900 0.021 0.000 1.150 150 G CA 0.889 45.989 45.100 0.000 0.000 0.776 150 G HN 0.406 nan 8.290 nan 0.000 0.542 151 L N -0.105 121.137 121.223 0.031 0.000 1.994 151 L HA -0.060 4.280 4.340 0.000 0.000 0.208 151 L C 3.233 180.207 176.870 0.174 0.000 1.071 151 L CA 1.259 56.142 54.840 0.071 0.000 0.745 151 L CB -0.273 41.797 42.059 0.018 0.000 0.892 151 L HN 0.204 nan 8.230 nan 0.000 0.431 152 R N -0.393 120.179 120.500 0.119 0.000 2.103 152 R HA -0.210 4.131 4.340 0.000 0.000 0.242 152 R C 2.157 178.488 176.300 0.052 0.000 1.142 152 R CA 1.471 57.634 56.100 0.105 0.000 0.960 152 R CB -0.530 29.803 30.300 0.054 0.000 0.858 152 R HN 0.444 nan 8.270 nan 0.000 0.439 153 A N 0.755 123.595 122.820 0.034 0.000 2.125 153 A HA -0.076 4.244 4.320 0.000 0.000 0.219 153 A C 1.967 179.548 177.584 -0.006 0.000 1.156 153 A CA 1.012 53.050 52.037 0.001 0.000 0.671 153 A CB -0.290 18.707 19.000 -0.005 0.000 0.794 153 A HN 0.203 nan 8.150 nan 0.000 0.459 154 L N -1.159 120.091 121.223 0.045 0.000 2.446 154 L HA 0.065 4.405 4.340 0.000 0.000 0.219 154 L C 1.364 178.180 176.870 -0.090 0.000 1.116 154 L CA -0.021 54.850 54.840 0.052 0.000 0.844 154 L CB -0.185 41.978 42.059 0.173 0.000 0.970 154 L HN 0.485 nan 8.230 nan 0.000 0.457 155 Q N 1.419 121.027 119.800 -0.321 0.000 2.314 155 Q HA 0.325 4.665 4.340 0.000 0.000 0.258 155 Q C -0.614 175.130 176.000 -0.426 0.000 0.954 155 Q CA -0.080 55.218 55.803 -0.842 0.000 0.890 155 Q CB 0.932 29.077 28.738 -0.989 0.000 1.210 155 Q HN 0.230 nan 8.270 nan 0.000 0.410 156 L N 2.425 123.403 121.223 -0.408 0.000 2.400 156 L HA 0.322 4.662 4.340 0.000 0.000 0.264 156 L C 1.794 178.554 176.870 -0.182 0.000 1.061 156 L CA 0.019 54.725 54.840 -0.224 0.000 0.799 156 L CB 0.550 42.506 42.059 -0.172 0.000 1.240 156 L HN 0.908 nan 8.230 nan 0.000 0.461 157 E N 0.795 120.932 120.200 -0.105 0.000 2.130 157 E HA -0.268 4.082 4.350 0.000 0.000 0.196 157 E C 1.294 177.865 176.600 -0.050 0.000 0.998 157 E CA 1.731 58.091 56.400 -0.067 0.000 0.806 157 E CB -0.849 28.829 29.700 -0.037 0.000 0.738 157 E HN 0.882 nan 8.360 nan 0.000 0.459 158 D N -1.892 118.487 120.400 -0.036 0.000 2.363 158 D HA 0.226 4.866 4.640 0.000 0.000 0.226 158 D C 1.504 177.830 176.300 0.043 0.000 1.020 158 D CA 1.223 55.247 54.000 0.040 0.000 0.892 158 D CB -0.045 40.829 40.800 0.123 0.000 0.900 158 D HN 0.880 nan 8.370 nan 0.000 0.531 159 G N -0.194 108.544 108.800 -0.103 0.000 2.234 159 G HA2 -0.296 3.664 3.960 0.000 0.000 0.235 159 G HA3 -0.296 3.664 3.960 0.000 0.000 0.235 159 G C 0.566 175.272 174.900 -0.324 0.000 0.997 159 G CA 0.461 45.483 45.100 -0.130 0.000 0.623 159 G HN 0.829 nan 8.290 nan 0.000 0.514 160 S N -0.184 115.171 115.700 -0.575 0.000 2.640 160 S HA 0.811 5.281 4.470 0.000 0.000 0.262 160 S C -0.128 174.194 174.600 -0.464 0.000 1.232 160 S CA -0.243 57.553 58.200 -0.674 0.000 0.988 160 S CB 1.204 63.691 63.200 -1.187 0.000 1.034 160 S HN 0.574 nan 8.310 nan 0.000 0.569 161 F N -1.423 118.443 119.950 -0.140 0.000 2.593 161 F HA 0.596 5.123 4.527 0.000 0.000 0.320 161 F C 0.293 176.152 175.800 0.098 0.000 1.060 161 F CA -0.981 57.012 58.000 -0.011 0.000 0.940 161 F CB 1.539 40.557 39.000 0.031 0.000 1.268 161 F HN 0.669 nan 8.300 nan 0.000 0.475 162 C N 0.424 119.831 119.300 0.178 0.000 2.345 162 C HA 0.705 5.165 4.460 0.000 0.000 0.370 162 C C 1.435 176.225 174.990 -0.333 0.000 1.209 162 C CA -0.044 58.996 59.018 0.037 0.000 2.133 162 C CB 1.367 29.093 27.740 -0.022 0.000 2.293 162 C HN 0.970 nan 8.230 nan 0.000 0.544 163 A N 0.351 122.744 122.820 -0.712 0.000 1.997 163 A HA 0.387 4.707 4.320 0.000 0.000 0.212 163 A C 0.582 177.750 177.584 -0.692 0.000 1.178 163 A CA 1.123 52.449 52.037 -1.184 0.000 0.698 163 A CB -0.159 17.857 19.000 -1.641 0.000 0.842 163 A HN 1.291 nan 8.150 nan 0.000 0.458 164 V N -4.690 115.005 119.914 -0.366 0.000 2.925 164 V HA 0.509 4.629 4.120 0.000 0.000 0.311 164 V C -2.367 173.677 176.094 -0.084 0.000 1.104 164 V CA -1.645 60.549 62.300 -0.176 0.000 0.954 164 V CB 1.884 33.664 31.823 -0.071 0.000 1.022 164 V HN 0.071 nan 8.190 nan 0.000 0.427 165 P HA -0.122 nan 4.420 nan 0.000 0.219 165 P C 0.906 178.201 177.300 -0.007 0.000 1.146 165 P CA 1.397 64.481 63.100 -0.026 0.000 0.808 165 P CB 0.426 32.112 31.700 -0.023 0.000 0.779 166 E N -0.212 119.996 120.200 0.014 0.000 2.347 166 E HA 0.227 4.577 4.350 0.000 0.000 0.196 166 E C 1.132 177.754 176.600 0.035 0.000 1.008 166 E CA 0.858 57.283 56.400 0.041 0.000 0.852 166 E CB -0.579 29.175 29.700 0.090 0.000 0.783 166 E HN 0.362 nan 8.360 nan 0.000 0.505 167 G N -0.505 108.305 108.800 0.015 0.000 2.640 167 G HA2 0.240 4.200 3.960 0.000 0.000 0.686 167 G HA3 0.240 4.200 3.960 0.000 0.000 0.686 167 G C -0.340 174.577 174.900 0.028 0.000 1.229 167 G CA -0.501 44.610 45.100 0.018 0.000 0.796 167 G HN 0.620 nan 8.290 nan 0.000 0.654 168 S N -0.570 115.154 115.700 0.039 0.000 2.669 168 S HA 0.720 5.191 4.470 0.000 0.000 0.266 168 S C -0.445 174.224 174.600 0.114 0.000 1.149 168 S CA 0.137 58.383 58.200 0.076 0.000 0.842 168 S CB 1.338 64.573 63.200 0.058 0.000 1.160 168 S HN 2.093 nan 8.310 nan 0.000 0.487 169 E N 1.394 121.695 120.200 0.169 0.000 2.392 169 E HA 0.300 4.650 4.350 0.000 0.000 0.256 169 E C -0.819 175.926 176.600 0.241 0.000 1.145 169 E CA -0.386 56.113 56.400 0.164 0.000 0.929 169 E CB 0.098 29.884 29.700 0.143 0.000 0.998 169 E HN 0.755 nan 8.360 nan 0.000 0.442 170 N N 0.684 119.476 118.700 0.155 0.000 2.249 170 N HA 0.400 5.140 4.740 0.000 0.000 0.296 170 N C -1.357 174.181 175.510 0.046 0.000 1.051 170 N CA -0.524 52.622 53.050 0.160 0.000 0.815 170 N CB 2.138 40.666 38.487 0.069 0.000 1.487 170 N HN 0.640 nan 8.380 nan 0.000 0.475 171 D N -0.263 120.124 120.400 -0.022 0.000 2.879 171 D HA 0.113 4.753 4.640 0.000 0.000 0.346 171 D C 0.562 176.850 176.300 -0.020 0.000 1.390 171 D CA -0.654 53.336 54.000 -0.018 0.000 0.838 171 D CB 0.434 41.190 40.800 -0.074 0.000 1.416 171 D HN 0.212 nan 8.370 nan 0.000 0.493 172 M N 0.054 119.717 119.600 0.106 0.000 2.202 172 M HA 0.052 4.532 4.480 0.000 0.000 0.262 172 M C 1.836 178.146 176.300 0.017 0.000 1.063 172 M CA 1.772 57.150 55.300 0.130 0.000 1.097 172 M CB -0.396 32.267 32.600 0.105 0.000 1.382 172 M HN 0.459 nan 8.290 nan 0.000 0.413 173 R N -1.281 119.120 120.500 -0.164 0.000 2.096 173 R HA -0.177 4.163 4.340 0.000 0.000 0.240 173 R C 2.062 178.372 176.300 0.016 0.000 1.139 173 R CA 2.089 58.085 56.100 -0.173 0.000 0.952 173 R CB -0.732 29.293 30.300 -0.459 0.000 0.854 173 R HN 0.430 nan 8.270 nan 0.000 0.436 174 F N -0.386 119.615 119.950 0.085 0.000 2.456 174 F HA -0.078 4.449 4.527 0.000 0.000 0.298 174 F C 2.233 177.991 175.800 -0.069 0.000 1.104 174 F CA -0.142 57.872 58.000 0.025 0.000 1.435 174 F CB 0.030 39.065 39.000 0.058 0.000 1.078 174 F HN -0.164 nan 8.300 nan 0.000 0.546 175 V N -0.404 119.619 119.914 0.181 0.000 2.358 175 V HA -0.318 3.802 4.120 0.000 0.000 0.246 175 V C 2.033 178.133 176.094 0.010 0.000 1.047 175 V CA 1.728 64.105 62.300 0.128 0.000 1.035 175 V CB -0.739 31.227 31.823 0.238 0.000 0.658 175 V HN 0.384 nan 8.190 nan 0.000 0.452 176 Y N 0.249 120.521 120.300 -0.047 0.000 2.200 176 Y HA -0.256 4.294 4.550 0.000 0.000 0.290 176 Y C 2.523 178.284 175.900 -0.231 0.000 1.137 176 Y CA 1.606 59.644 58.100 -0.102 0.000 1.163 176 Y CB -0.710 37.726 38.460 -0.040 0.000 0.988 176 Y HN 0.238 nan 8.280 nan 0.000 0.518 177 C N 0.318 119.443 119.300 -0.292 0.000 2.432 177 C HA -0.131 4.329 4.460 0.000 0.000 0.277 177 C C 3.082 177.777 174.990 -0.491 0.000 1.249 177 C CA 1.264 60.002 59.018 -0.467 0.000 1.725 177 C CB -1.741 25.956 27.740 -0.071 0.000 2.028 177 C HN 0.736 nan 8.230 nan 0.000 0.477 178 A N 0.383 122.887 122.820 -0.527 0.000 1.877 178 A HA -0.173 4.147 4.320 0.000 0.000 0.216 178 A C 2.261 179.565 177.584 -0.466 0.000 1.186 178 A CA 2.381 54.021 52.037 -0.662 0.000 0.620 178 A CB -0.874 17.251 19.000 -1.458 0.000 0.822 178 A HN 0.561 nan 8.150 nan 0.000 0.443 179 S N -0.853 114.635 115.700 -0.353 0.000 2.359 179 S HA -0.224 4.246 4.470 0.000 0.000 0.224 179 S C 1.961 176.349 174.600 -0.354 0.000 1.035 179 S CA 1.519 59.614 58.200 -0.175 0.000 1.018 179 S CB -0.775 62.438 63.200 0.021 0.000 0.876 179 S HN 0.716 nan 8.310 nan 0.000 0.448 180 C N 1.250 120.230 119.300 -0.532 0.000 2.425 180 C HA -0.003 4.457 4.460 0.000 0.000 0.277 180 C C 2.445 177.288 174.990 -0.244 0.000 1.280 180 C CA 0.290 59.033 59.018 -0.458 0.000 1.744 180 C CB -1.404 25.832 27.740 -0.841 0.000 1.989 180 C HN 0.545 nan 8.230 nan 0.000 0.491 181 I N -0.085 120.312 120.570 -0.288 0.000 2.142 181 I HA -0.239 3.931 4.170 0.000 0.000 0.240 181 I C 2.618 178.570 176.117 -0.275 0.000 1.078 181 I CA 1.487 62.668 61.300 -0.198 0.000 1.343 181 I CB -0.582 37.304 38.000 -0.190 0.000 1.046 181 I HN 0.353 nan 8.210 nan 0.000 0.405 182 C N -0.147 118.857 119.300 -0.494 0.000 2.413 182 C HA -0.244 4.216 4.460 0.000 0.000 0.276 182 C C 2.817 177.276 174.990 -0.885 0.000 1.248 182 C CA 0.861 59.393 59.018 -0.809 0.000 1.742 182 C CB -1.043 25.888 27.740 -1.349 0.000 2.017 182 C HN 0.512 nan 8.230 nan 0.000 0.481 183 Y N 0.973 120.769 120.300 -0.840 0.000 2.145 183 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 183 Y C 2.488 178.344 175.900 -0.073 0.000 1.145 183 Y CA 1.823 59.722 58.100 -0.335 0.000 1.148 183 Y CB -0.362 38.058 38.460 -0.066 0.000 0.981 183 Y HN 0.247 nan 8.280 nan 0.000 0.507 184 M N -0.604 119.070 119.600 0.124 0.000 2.175 184 M HA -0.181 4.299 4.480 0.000 0.000 0.264 184 M C 1.701 178.134 176.300 0.222 0.000 1.063 184 M CA 1.413 56.824 55.300 0.185 0.000 1.119 184 M CB -0.279 32.395 32.600 0.123 0.000 1.377 184 M HN 0.247 nan 8.290 nan 0.000 0.415 185 L N 0.073 121.346 121.223 0.083 0.000 2.627 185 L HA 0.017 4.357 4.340 0.000 0.000 0.233 185 L C 0.380 177.303 176.870 0.088 0.000 1.144 185 L CA -0.165 54.784 54.840 0.182 0.000 0.892 185 L CB -0.988 41.093 42.059 0.038 0.000 1.039 185 L HN 0.439 nan 8.230 nan 0.000 0.442 186 N N 2.098 120.689 118.700 -0.182 0.000 2.707 186 N HA -0.271 4.469 4.740 0.000 0.000 0.253 186 N C -0.433 174.970 175.510 -0.180 0.000 0.998 186 N CA 0.429 53.238 53.050 -0.402 0.000 0.751 186 N CB -0.785 37.188 38.487 -0.856 0.000 0.920 186 N HN 0.451 nan 8.380 nan 0.000 0.539 187 N N -0.040 118.520 118.700 -0.234 0.000 2.616 187 N HA 0.161 4.901 4.740 0.000 0.000 0.281 187 N C -0.906 174.479 175.510 -0.209 0.000 1.145 187 N CA -0.553 52.434 53.050 -0.106 0.000 0.919 187 N CB 0.114 38.563 38.487 -0.063 0.000 1.509 187 N HN 0.269 nan 8.380 nan 0.000 0.537 188 W N 2.018 123.319 121.300 0.001 0.000 3.400 188 W HA 0.169 4.830 4.660 0.000 0.000 0.347 188 W C 1.799 178.335 176.519 0.027 0.000 1.218 188 W CA -0.168 57.189 57.345 0.020 0.000 1.837 188 W CB 0.090 29.565 29.460 0.025 0.000 1.067 188 W HN 0.644 nan 8.180 nan 0.000 0.701 189 S N -1.414 114.371 115.700 0.141 0.000 2.561 189 S HA 0.019 4.489 4.470 0.000 0.000 0.225 189 S C 1.951 176.603 174.600 0.086 0.000 0.977 189 S CA 0.787 59.050 58.200 0.104 0.000 0.926 189 S CB -0.353 62.881 63.200 0.057 0.000 0.769 189 S HN 0.266 nan 8.310 nan 0.000 0.533 190 G N 1.430 110.269 108.800 0.064 0.000 2.534 190 G HA2 0.283 4.243 3.960 0.000 0.000 0.217 190 G HA3 0.283 4.243 3.960 0.000 0.000 0.217 190 G C 0.416 175.410 174.900 0.158 0.000 1.128 190 G CA 0.617 45.750 45.100 0.055 0.000 0.784 190 G HN 0.739 nan 8.290 nan 0.000 0.542 191 M N -2.146 117.586 119.600 0.220 0.000 2.622 191 M HA 0.519 4.999 4.480 0.000 0.000 0.276 191 M C -2.086 174.351 176.300 0.229 0.000 1.265 191 M CA -1.047 54.444 55.300 0.319 0.000 0.850 191 M CB 2.211 35.112 32.600 0.502 0.000 1.720 191 M HN -0.183 nan 8.290 nan 0.000 0.465 192 D N 2.035 122.535 120.400 0.167 0.000 2.500 192 D HA 0.250 4.890 4.640 0.000 0.000 0.219 192 D C 0.640 177.010 176.300 0.118 0.000 1.137 192 D CA -0.177 53.882 54.000 0.099 0.000 0.946 192 D CB 0.876 41.696 40.800 0.032 0.000 1.022 192 D HN 0.852 nan 8.370 nan 0.000 0.518 193 M N 2.794 122.474 119.600 0.134 0.000 2.144 193 M HA -0.266 4.214 4.480 0.000 0.000 0.260 193 M C 2.023 178.350 176.300 0.045 0.000 1.067 193 M CA 1.539 56.900 55.300 0.101 0.000 1.095 193 M CB 0.170 32.783 32.600 0.023 0.000 1.365 193 M HN 0.198 nan 8.290 nan 0.000 0.406 194 K N 0.550 120.964 120.400 0.023 0.000 2.032 194 K HA -0.176 4.144 4.320 0.000 0.000 0.209 194 K C 1.749 178.359 176.600 0.016 0.000 1.048 194 K CA 2.066 58.354 56.287 0.002 0.000 0.927 194 K CB -0.488 32.010 32.500 -0.003 0.000 0.712 194 K HN 0.625 nan 8.250 nan 0.000 0.441 195 K N -0.329 120.086 120.400 0.026 0.000 2.097 195 K HA 0.029 4.349 4.320 0.000 0.000 0.205 195 K C 2.444 179.087 176.600 0.071 0.000 1.050 195 K CA 1.159 57.463 56.287 0.029 0.000 0.938 195 K CB -0.373 32.124 32.500 -0.005 0.000 0.718 195 K HN 0.384 nan 8.250 nan 0.000 0.442 196 A N 1.767 124.648 122.820 0.101 0.000 1.877 196 A HA -0.148 4.172 4.320 0.000 0.000 0.216 196 A C 2.124 179.804 177.584 0.160 0.000 1.186 196 A CA 1.268 53.411 52.037 0.177 0.000 0.620 196 A CB -0.600 18.555 19.000 0.258 0.000 0.822 196 A HN 0.165 nan 8.150 nan 0.000 0.443 197 I N -0.459 120.157 120.570 0.076 0.000 2.286 197 I HA -0.228 3.942 4.170 0.000 0.000 0.248 197 I C 2.836 178.947 176.117 -0.009 0.000 1.115 197 I CA 1.495 62.797 61.300 0.002 0.000 1.392 197 I CB -0.266 37.698 38.000 -0.060 0.000 1.065 197 I HN 0.451 nan 8.210 nan 0.000 0.418 198 S N 0.279 115.991 115.700 0.021 0.000 2.368 198 S HA -0.274 4.196 4.470 0.000 0.000 0.225 198 S C 2.194 176.820 174.600 0.043 0.000 1.030 198 S CA 1.358 59.565 58.200 0.013 0.000 0.999 198 S CB -0.455 62.762 63.200 0.027 0.000 0.844 198 S HN 0.498 nan 8.310 nan 0.000 0.459 199 Y N 1.819 122.117 120.300 -0.005 0.000 2.181 199 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 199 Y C 1.946 177.856 175.900 0.018 0.000 1.146 199 Y CA 1.814 59.920 58.100 0.011 0.000 1.164 199 Y CB -0.380 38.099 38.460 0.031 0.000 0.982 199 Y HN 0.307 nan 8.280 nan 0.000 0.515 200 I N -0.309 120.320 120.570 0.099 0.000 2.226 200 I HA -0.330 3.840 4.170 0.000 0.000 0.245 200 I C 2.563 178.681 176.117 0.001 0.000 1.100 200 I CA 1.409 62.736 61.300 0.046 0.000 1.374 200 I CB -0.451 37.601 38.000 0.087 0.000 1.057 200 I HN 0.174 nan 8.210 nan 0.000 0.413 201 R N 0.731 121.201 120.500 -0.050 0.000 2.073 201 R HA -0.107 4.233 4.340 0.000 0.000 0.234 201 R C 2.390 178.683 176.300 -0.011 0.000 1.134 201 R CA 1.282 57.371 56.100 -0.019 0.000 0.952 201 R CB -0.289 29.945 30.300 -0.111 0.000 0.850 201 R HN 0.342 nan 8.270 nan 0.000 0.433 202 R N 0.460 120.903 120.500 -0.095 0.000 2.241 202 R HA -0.068 4.272 4.340 0.000 0.000 0.224 202 R C 2.146 178.336 176.300 -0.183 0.000 1.101 202 R CA 1.418 57.442 56.100 -0.128 0.000 0.995 202 R CB -0.117 30.095 30.300 -0.148 0.000 0.870 202 R HN 0.260 nan 8.270 nan 0.000 0.463 203 S N -0.083 115.476 115.700 -0.234 0.000 2.562 203 S HA -0.013 4.458 4.470 0.000 0.000 0.221 203 S C 0.940 175.437 174.600 -0.171 0.000 0.975 203 S CA -0.220 57.833 58.200 -0.244 0.000 0.918 203 S CB -0.027 63.000 63.200 -0.288 0.000 0.772 203 S HN 0.199 nan 8.310 nan 0.000 0.531 204 M N 3.074 122.606 119.600 -0.112 0.000 2.246 204 M HA 0.229 4.709 4.480 0.000 0.000 0.350 204 M C 0.345 176.548 176.300 -0.162 0.000 1.406 204 M CA 0.006 55.216 55.300 -0.149 0.000 1.089 204 M CB 0.753 33.309 32.600 -0.073 0.000 1.782 204 M HN 0.312 nan 8.290 nan 0.000 0.457 205 S N 3.463 119.007 115.700 -0.261 0.000 2.681 205 S HA 0.191 4.661 4.470 0.000 0.000 0.270 205 S C 0.732 175.197 174.600 -0.224 0.000 1.209 205 S CA -0.427 57.616 58.200 -0.262 0.000 0.988 205 S CB 0.493 63.427 63.200 -0.444 0.000 1.006 205 S HN 0.743 nan 8.310 nan 0.000 0.558 206 Y N 0.727 120.985 120.300 -0.069 0.000 2.352 206 Y HA 0.060 4.610 4.550 0.000 0.000 0.292 206 Y C 1.496 177.382 175.900 -0.024 0.000 1.136 206 Y CA 1.298 59.376 58.100 -0.038 0.000 1.227 206 Y CB -0.808 37.640 38.460 -0.019 0.000 0.991 206 Y HN 0.638 nan 8.280 nan 0.000 0.545 207 D N -0.962 119.008 120.400 -0.716 0.000 2.340 207 D HA -0.058 4.582 4.640 0.000 0.000 0.220 207 D C 0.220 176.420 176.300 -0.167 0.000 1.039 207 D CA 0.493 54.297 54.000 -0.326 0.000 0.866 207 D CB -0.665 39.925 40.800 -0.349 0.000 0.913 207 D HN 0.489 nan 8.370 nan 0.000 0.523 208 N N -1.140 117.392 118.700 -0.281 0.000 2.965 208 N HA -0.098 4.642 4.740 0.000 0.000 0.232 208 N C 0.685 175.888 175.510 -0.512 0.000 0.913 208 N CA 1.106 53.992 53.050 -0.274 0.000 0.981 208 N CB -1.523 36.909 38.487 -0.092 0.000 1.077 208 N HN 0.485 nan 8.380 nan 0.000 0.589 209 G N 0.093 108.277 108.800 -1.028 0.000 2.557 209 G HA2 0.603 4.563 3.960 0.000 0.000 0.292 209 G HA3 0.603 4.563 3.960 0.000 0.000 0.292 209 G C -0.282 174.102 174.900 -0.860 0.000 1.237 209 G CA -0.359 43.800 45.100 -1.568 0.000 0.978 209 G HN 0.029 nan 8.290 nan 0.000 0.498 210 L N 0.302 121.100 121.223 -0.708 0.000 2.307 210 L HA 0.691 5.031 4.340 0.000 0.000 0.284 210 L C 0.751 177.433 176.870 -0.314 0.000 1.023 210 L CA -0.534 54.076 54.840 -0.382 0.000 0.810 210 L CB 1.216 43.137 42.059 -0.230 0.000 1.231 210 L HN 0.714 nan 8.230 nan 0.000 0.423 211 A N 2.157 124.839 122.820 -0.229 0.000 2.263 211 A HA 0.515 4.835 4.320 0.000 0.000 0.318 211 A C 0.740 178.259 177.584 -0.109 0.000 1.111 211 A CA -0.340 51.605 52.037 -0.154 0.000 0.901 211 A CB 0.613 19.529 19.000 -0.139 0.000 1.280 211 A HN 0.688 nan 8.150 nan 0.000 0.503 212 Q N -0.634 119.115 119.800 -0.085 0.000 2.291 212 Q HA 0.102 4.442 4.340 0.000 0.000 0.205 212 Q C 0.725 176.745 176.000 0.032 0.000 0.970 212 Q CA 1.316 57.092 55.803 -0.045 0.000 0.876 212 Q CB -0.028 28.662 28.738 -0.079 0.000 0.935 212 Q HN 0.901 nan 8.270 nan 0.000 0.455 213 G N -1.348 107.421 108.800 -0.052 0.000 2.576 213 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 213 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 213 G C -1.530 173.271 174.900 -0.165 0.000 1.442 213 G CA -0.392 44.639 45.100 -0.115 0.000 0.792 213 G HN 0.134 nan 8.290 nan 0.000 0.491 214 A N -0.770 121.921 122.820 -0.215 0.000 2.565 214 A HA 0.515 4.835 4.320 0.000 0.000 0.237 214 A C 1.807 179.353 177.584 -0.063 0.000 1.053 214 A CA 1.826 53.780 52.037 -0.139 0.000 0.755 214 A CB -0.330 18.600 19.000 -0.118 0.000 0.980 214 A HN 2.857 nan 8.150 nan 0.000 0.506 215 G N 0.734 109.508 108.800 -0.043 0.000 2.304 215 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 215 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 215 G C 0.238 175.141 174.900 0.004 0.000 1.014 215 G CA 0.467 45.565 45.100 -0.003 0.000 0.619 215 G HN 0.784 nan 8.290 nan 0.000 0.525 216 L N 1.266 122.476 121.223 -0.022 0.000 2.476 216 L HA 0.455 4.795 4.340 0.000 0.000 0.255 216 L C 1.085 177.938 176.870 -0.028 0.000 1.218 216 L CA -0.464 54.366 54.840 -0.017 0.000 0.819 216 L CB 0.551 42.592 42.059 -0.031 0.000 1.119 216 L HN 0.488 nan 8.230 nan 0.000 0.485 217 E N 0.365 120.560 120.200 -0.008 0.000 2.366 217 E HA 0.104 4.454 4.350 0.000 0.000 0.266 217 E C -0.254 176.316 176.600 -0.049 0.000 1.015 217 E CA -0.413 55.981 56.400 -0.009 0.000 0.906 217 E CB 0.656 30.379 29.700 0.038 0.000 0.979 217 E HN 0.629 nan 8.360 nan 0.000 0.443 218 S N 4.527 120.137 115.700 -0.151 0.000 2.563 218 S HA 0.001 4.471 4.470 0.000 0.000 0.284 218 S C -0.178 174.389 174.600 -0.055 0.000 1.331 218 S CA -0.357 57.666 58.200 -0.294 0.000 1.047 218 S CB 0.800 63.571 63.200 -0.714 0.000 0.859 218 S HN 0.689 nan 8.310 nan 0.000 0.514 219 H N 0.566 119.516 119.070 -0.200 0.000 2.996 219 H HA 0.350 4.906 4.556 0.000 0.000 0.368 219 H C 1.114 176.520 175.328 0.129 0.000 1.185 219 H CA 0.009 56.080 56.048 0.038 0.000 1.160 219 H CB 1.494 31.239 29.762 -0.029 0.000 1.820 219 H HN 0.720 nan 8.280 nan 0.000 0.547 220 G N 1.846 110.625 108.800 -0.035 0.000 2.469 220 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 220 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 220 G C 1.450 176.506 174.900 0.260 0.000 1.150 220 G CA 0.907 46.136 45.100 0.215 0.000 0.763 220 G HN 0.657 nan 8.290 nan 0.000 0.561 221 G N 0.852 109.842 108.800 0.317 0.000 2.404 221 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 221 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 221 G C 2.217 177.078 174.900 -0.065 0.000 1.174 221 G CA 1.796 46.807 45.100 -0.149 0.000 0.780 221 G HN 0.647 nan 8.290 nan 0.000 0.537 222 S N 0.052 115.785 115.700 0.055 0.000 2.406 222 S HA -0.073 4.397 4.470 0.000 0.000 0.228 222 S C 2.216 176.802 174.600 -0.023 0.000 1.020 222 S CA 1.759 59.942 58.200 -0.029 0.000 0.965 222 S CB -0.564 62.602 63.200 -0.055 0.000 0.798 222 S HN 0.259 nan 8.310 nan 0.000 0.488 223 T N 2.068 116.622 114.554 -0.001 0.000 2.777 223 T HA 0.020 4.370 4.350 0.000 0.000 0.266 223 T C 1.279 175.986 174.700 0.011 0.000 1.040 223 T CA 1.371 63.449 62.100 -0.037 0.000 1.141 223 T CB -0.530 68.326 68.868 -0.021 0.000 0.868 223 T HN 0.501 nan 8.240 nan 0.000 0.444 224 F N 1.501 121.434 119.950 -0.028 0.000 2.075 224 F HA -0.153 4.374 4.527 0.000 0.000 0.297 224 F C 2.429 178.162 175.800 -0.112 0.000 1.113 224 F CA 0.728 58.698 58.000 -0.049 0.000 1.218 224 F CB -0.896 38.118 39.000 0.023 0.000 0.984 224 F HN 0.142 nan 8.300 nan 0.000 0.472 225 C N 1.093 120.252 119.300 -0.235 0.000 2.413 225 C HA -0.124 4.336 4.460 0.000 0.000 0.276 225 C C 3.100 177.994 174.990 -0.161 0.000 1.248 225 C CA 1.338 60.169 59.018 -0.310 0.000 1.742 225 C CB -1.972 25.732 27.740 -0.060 0.000 2.017 225 C HN 0.760 nan 8.230 nan 0.000 0.481 226 G N 0.537 109.290 108.800 -0.079 0.000 2.434 226 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 226 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 226 G C 1.379 176.280 174.900 0.001 0.000 1.202 226 G CA 0.765 45.872 45.100 0.011 0.000 0.788 226 G HN 0.346 nan 8.290 nan 0.000 0.539 227 I N 2.106 122.642 120.570 -0.055 0.000 2.163 227 I HA -0.160 4.010 4.170 0.000 0.000 0.243 227 I C 3.300 179.356 176.117 -0.102 0.000 1.085 227 I CA 1.294 62.574 61.300 -0.034 0.000 1.347 227 I CB -1.416 36.551 38.000 -0.055 0.000 1.044 227 I HN 0.263 nan 8.210 nan 0.000 0.408 228 A N 0.143 122.773 122.820 -0.316 0.000 1.940 228 A HA -0.185 4.135 4.320 0.000 0.000 0.219 228 A C 2.598 180.163 177.584 -0.032 0.000 1.176 228 A CA 2.126 53.989 52.037 -0.291 0.000 0.631 228 A CB -0.750 17.758 19.000 -0.820 0.000 0.814 228 A HN 0.430 nan 8.150 nan 0.000 0.446 229 S N -0.229 115.491 115.700 0.034 0.000 2.356 229 S HA -0.082 4.388 4.470 0.000 0.000 0.223 229 S C 1.835 176.486 174.600 0.085 0.000 1.032 229 S CA 1.412 59.684 58.200 0.121 0.000 1.005 229 S CB -0.435 62.852 63.200 0.145 0.000 0.867 229 S HN 0.526 nan 8.310 nan 0.000 0.449 230 L N 0.658 121.908 121.223 0.046 0.000 2.046 230 L HA -0.171 4.169 4.340 0.000 0.000 0.208 230 L C 2.607 179.485 176.870 0.014 0.000 1.077 230 L CA 0.939 55.788 54.840 0.015 0.000 0.747 230 L CB -0.769 41.308 42.059 0.030 0.000 0.896 230 L HN 0.417 nan 8.230 nan 0.000 0.432 231 C N -0.484 118.836 119.300 0.033 0.000 2.413 231 C HA -0.160 4.300 4.460 0.000 0.000 0.276 231 C C 2.649 177.681 174.990 0.070 0.000 1.248 231 C CA 0.222 59.269 59.018 0.048 0.000 1.742 231 C CB -0.784 26.986 27.740 0.050 0.000 2.017 231 C HN 0.401 nan 8.230 nan 0.000 0.481 232 L N 0.155 121.423 121.223 0.074 0.000 2.191 232 L HA -0.051 4.289 4.340 0.000 0.000 0.212 232 L C 2.252 179.302 176.870 0.300 0.000 1.103 232 L CA 1.771 56.696 54.840 0.142 0.000 0.769 232 L CB -0.657 41.480 42.059 0.130 0.000 0.908 232 L HN 0.382 nan 8.230 nan 0.000 0.438 233 M N -1.762 117.842 119.600 0.006 0.000 2.556 233 M HA 0.243 4.723 4.480 0.000 0.000 0.245 233 M C 1.208 177.370 176.300 -0.229 0.000 1.128 233 M CA 0.638 55.682 55.300 -0.426 0.000 1.069 233 M CB 0.001 32.308 32.600 -0.487 0.000 1.469 233 M HN 0.276 nan 8.290 nan 0.000 0.494 234 G N 2.226 110.995 108.800 -0.051 0.000 2.272 234 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 234 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 234 G C 0.287 175.154 174.900 -0.055 0.000 1.067 234 G CA 0.342 45.431 45.100 -0.019 0.000 0.902 234 G HN 0.550 nan 8.290 nan 0.000 0.500 235 K N -0.761 119.601 120.400 -0.063 0.000 2.564 235 K HA 0.357 4.677 4.320 0.000 0.000 0.201 235 K C 2.034 178.605 176.600 -0.047 0.000 1.086 235 K CA -0.493 55.751 56.287 -0.072 0.000 1.062 235 K CB 0.352 32.781 32.500 -0.119 0.000 0.849 235 K HN 0.321 nan 8.250 nan 0.000 0.529 236 L N 1.393 122.617 121.223 0.002 0.000 1.956 236 L HA -0.261 4.079 4.340 0.000 0.000 0.216 236 L C 1.723 178.633 176.870 0.067 0.000 1.073 236 L CA 2.025 56.900 54.840 0.058 0.000 0.762 236 L CB 0.012 42.122 42.059 0.086 0.000 0.889 236 L HN 0.288 nan 8.230 nan 0.000 0.433 237 E N -0.429 119.802 120.200 0.052 0.000 2.209 237 E HA -0.282 4.068 4.350 0.000 0.000 0.196 237 E C 1.970 178.583 176.600 0.022 0.000 0.993 237 E CA 1.332 57.764 56.400 0.052 0.000 0.819 237 E CB 0.034 29.758 29.700 0.040 0.000 0.745 237 E HN 0.465 nan 8.360 nan 0.000 0.477 238 E N -0.455 119.736 120.200 -0.016 0.000 2.285 238 E HA -0.096 4.254 4.350 0.000 0.000 0.194 238 E C 1.453 178.000 176.600 -0.088 0.000 0.997 238 E CA 0.667 57.041 56.400 -0.044 0.000 0.845 238 E CB 0.395 30.061 29.700 -0.056 0.000 0.782 238 E HN 0.122 nan 8.360 nan 0.000 0.491 239 V N 0.181 120.005 119.914 -0.149 0.000 2.685 239 V HA 0.090 4.210 4.120 0.000 0.000 0.244 239 V C 0.542 176.393 176.094 -0.404 0.000 1.054 239 V CA 0.731 62.833 62.300 -0.331 0.000 1.076 239 V CB -0.003 31.511 31.823 -0.515 0.000 0.725 239 V HN 0.089 nan 8.190 nan 0.000 0.467 240 F N 0.662 120.604 119.950 -0.013 0.000 2.469 240 F HA 0.499 5.026 4.527 0.000 0.000 0.332 240 F C 0.887 176.685 175.800 -0.004 0.000 1.103 240 F CA -0.737 57.257 58.000 -0.011 0.000 0.979 240 F CB 1.637 40.629 39.000 -0.012 0.000 1.137 240 F HN -0.015 nan 8.300 nan 0.000 0.463 241 S N 1.109 116.934 115.700 0.208 0.000 2.608 241 S HA 0.058 4.529 4.470 0.000 0.000 0.261 241 S C 1.092 175.753 174.600 0.102 0.000 1.314 241 S CA -0.469 57.800 58.200 0.114 0.000 0.992 241 S CB 1.175 64.425 63.200 0.083 0.000 0.935 241 S HN 0.870 nan 8.310 nan 0.000 0.564 242 E N 0.734 120.974 120.200 0.067 0.000 2.110 242 E HA -0.219 4.131 4.350 0.000 0.000 0.193 242 E C 1.938 178.563 176.600 0.041 0.000 0.988 242 E CA 1.274 57.706 56.400 0.053 0.000 0.804 242 E CB -0.184 29.541 29.700 0.041 0.000 0.745 242 E HN 0.774 nan 8.360 nan 0.000 0.458 243 K N 0.495 120.918 120.400 0.038 0.000 2.057 243 K HA -0.185 4.135 4.320 0.000 0.000 0.207 243 K C 1.978 178.587 176.600 0.016 0.000 1.049 243 K CA 1.634 57.937 56.287 0.026 0.000 0.931 243 K CB 0.063 32.578 32.500 0.027 0.000 0.714 243 K HN 0.117 nan 8.250 nan 0.000 0.440 244 E N 0.493 120.710 120.200 0.028 0.000 2.051 244 E HA -0.170 4.180 4.350 0.000 0.000 0.192 244 E C 2.040 178.581 176.600 -0.098 0.000 0.991 244 E CA 1.282 57.671 56.400 -0.018 0.000 0.799 244 E CB -0.054 29.693 29.700 0.078 0.000 0.748 244 E HN 0.263 nan 8.360 nan 0.000 0.449 245 L N 1.015 122.215 121.223 -0.038 0.000 2.127 245 L HA -0.223 4.117 4.340 0.000 0.000 0.211 245 L C 1.993 178.848 176.870 -0.025 0.000 1.089 245 L CA 1.125 55.935 54.840 -0.050 0.000 0.757 245 L CB -0.466 41.613 42.059 0.034 0.000 0.899 245 L HN 0.211 nan 8.230 nan 0.000 0.434 246 N N -0.393 118.306 118.700 -0.002 0.000 2.188 246 N HA -0.142 4.598 4.740 0.000 0.000 0.184 246 N C 1.909 177.425 175.510 0.009 0.000 1.018 246 N CA 0.719 53.776 53.050 0.012 0.000 0.858 246 N CB 0.021 38.516 38.487 0.014 0.000 0.989 246 N HN 0.322 nan 8.380 nan 0.000 0.426 247 R N 0.735 121.228 120.500 -0.011 0.000 2.075 247 R HA 0.017 4.357 4.340 0.000 0.000 0.232 247 R C 2.138 178.444 176.300 0.010 0.000 1.126 247 R CA 0.842 56.940 56.100 -0.002 0.000 0.963 247 R CB -0.250 30.034 30.300 -0.027 0.000 0.858 247 R HN 0.254 nan 8.270 nan 0.000 0.435 248 I N 1.134 121.666 120.570 -0.063 0.000 2.226 248 I HA -0.278 3.892 4.170 0.000 0.000 0.245 248 I C 2.113 178.279 176.117 0.082 0.000 1.100 248 I CA 1.443 62.708 61.300 -0.058 0.000 1.374 248 I CB -0.231 37.632 38.000 -0.229 0.000 1.057 248 I HN 0.120 nan 8.210 nan 0.000 0.413 249 K N 0.383 120.817 120.400 0.057 0.000 2.063 249 K HA -0.242 4.078 4.320 0.000 0.000 0.208 249 K C 2.254 178.922 176.600 0.114 0.000 1.048 249 K CA 1.428 57.773 56.287 0.097 0.000 0.928 249 K CB -0.216 32.333 32.500 0.082 0.000 0.713 249 K HN 0.062 nan 8.250 nan 0.000 0.442 250 R N 0.492 121.048 120.500 0.094 0.000 2.073 250 R HA -0.182 4.158 4.340 0.000 0.000 0.234 250 R C 1.848 178.204 176.300 0.094 0.000 1.134 250 R CA 1.664 57.810 56.100 0.077 0.000 0.952 250 R CB -0.781 29.555 30.300 0.060 0.000 0.850 250 R HN 0.389 nan 8.270 nan 0.000 0.433 251 W N -0.128 121.159 121.300 -0.022 0.000 2.355 251 W HA -0.221 4.439 4.660 0.000 0.000 0.309 251 W C 2.033 178.559 176.519 0.012 0.000 1.206 251 W CA 1.742 59.072 57.345 -0.026 0.000 1.284 251 W CB -0.570 28.849 29.460 -0.068 0.000 1.145 251 W HN 0.157 nan 8.180 nan 0.000 0.502 252 C N -0.174 119.297 119.300 0.284 0.000 2.436 252 C HA -0.205 4.255 4.460 0.000 0.000 0.277 252 C C 2.677 177.705 174.990 0.062 0.000 1.241 252 C CA 1.220 60.350 59.018 0.186 0.000 1.721 252 C CB -1.546 26.351 27.740 0.262 0.000 2.043 252 C HN 0.446 nan 8.230 nan 0.000 0.472 253 I N 0.517 121.142 120.570 0.090 0.000 2.700 253 I HA -0.155 4.016 4.170 0.000 0.000 0.261 253 I C 2.001 178.100 176.117 -0.029 0.000 1.219 253 I CA 1.146 62.500 61.300 0.091 0.000 1.463 253 I CB -0.079 37.982 38.000 0.101 0.000 1.092 253 I HN 0.287 nan 8.210 nan 0.000 0.452 254 M N -0.265 119.262 119.600 -0.122 0.000 2.619 254 M HA -0.007 4.473 4.480 0.000 0.000 0.251 254 M C 1.683 177.830 176.300 -0.255 0.000 1.106 254 M CA 0.795 55.981 55.300 -0.190 0.000 1.086 254 M CB -0.794 31.676 32.600 -0.216 0.000 1.465 254 M HN 0.164 nan 8.290 nan 0.000 0.506 255 R N 0.361 120.713 120.500 -0.247 0.000 2.235 255 R HA 0.022 4.362 4.340 0.000 0.000 0.213 255 R C 0.894 176.914 176.300 -0.467 0.000 1.059 255 R CA 0.208 56.172 56.100 -0.226 0.000 0.997 255 R CB -0.629 29.654 30.300 -0.027 0.000 0.884 255 R HN 0.535 nan 8.270 nan 0.000 0.462 256 Q N 1.209 120.712 119.800 -0.494 0.000 2.293 256 Q HA -0.006 4.334 4.340 0.000 0.000 0.263 256 Q C 0.218 175.864 176.000 -0.590 0.000 1.002 256 Q CA 0.040 55.331 55.803 -0.855 0.000 0.910 256 Q CB 0.897 29.107 28.738 -0.882 0.000 1.185 256 Q HN -0.039 nan 8.270 nan 0.000 0.401 257 Q N 2.829 122.275 119.800 -0.590 0.000 2.442 257 Q HA 0.110 4.450 4.340 0.000 0.000 0.228 257 Q C 0.196 176.014 176.000 -0.303 0.000 0.902 257 Q CA 1.407 56.964 55.803 -0.411 0.000 0.933 257 Q CB 0.580 29.071 28.738 -0.411 0.000 1.071 257 Q HN 0.885 nan 8.270 nan 0.000 0.562 258 N N -1.196 117.303 118.700 -0.334 0.000 2.529 258 N HA 0.044 4.784 4.740 0.000 0.000 0.328 258 N C 0.766 176.145 175.510 -0.218 0.000 0.606 258 N CA 0.458 53.392 53.050 -0.193 0.000 1.182 258 N CB -0.289 38.141 38.487 -0.095 0.000 1.946 258 N HN 0.098 nan 8.380 nan 0.000 1.584 259 G N -0.997 107.609 108.800 -0.323 0.000 2.641 259 G HA2 0.568 4.528 3.960 0.000 0.000 0.239 259 G HA3 0.568 4.528 3.960 0.000 0.000 0.239 259 G C -1.439 173.257 174.900 -0.339 0.000 1.402 259 G CA -0.314 44.648 45.100 -0.231 0.000 1.046 259 G HN 0.124 nan 8.290 nan 0.000 0.565 260 Y N -0.535 119.693 120.300 -0.120 0.000 2.446 260 Y HA 0.435 4.985 4.550 0.000 0.000 0.345 260 Y C 0.648 176.553 175.900 0.008 0.000 0.984 260 Y CA -0.858 57.200 58.100 -0.071 0.000 1.058 260 Y CB 1.700 40.203 38.460 0.071 0.000 1.220 260 Y HN 0.711 nan 8.280 nan 0.000 0.455 261 H N -1.383 117.665 119.070 -0.037 0.000 2.615 261 H HA 0.630 5.186 4.556 0.000 0.000 0.346 261 H C 0.423 175.412 175.328 -0.564 0.000 1.200 261 H CA -0.910 55.008 56.048 -0.216 0.000 1.264 261 H CB 1.977 31.624 29.762 -0.192 0.000 1.699 261 H HN 0.825 nan 8.280 nan 0.000 0.567 262 G N 0.171 108.400 108.800 -0.952 0.000 2.838 262 G HA2 0.143 4.103 3.960 0.000 0.000 0.210 262 G HA3 0.143 4.103 3.960 0.000 0.000 0.210 262 G C 0.350 174.820 174.900 -0.717 0.000 1.153 262 G CA -0.251 44.079 45.100 -1.282 0.000 0.778 262 G HN 0.549 nan 8.290 nan 0.000 0.539 263 R N -0.706 119.378 120.500 -0.694 0.000 2.643 263 R HA 0.309 4.649 4.340 0.000 0.000 0.269 263 R C -3.141 172.650 176.300 -0.849 0.000 1.037 263 R CA -1.782 54.023 56.100 -0.491 0.000 0.894 263 R CB 1.950 32.119 30.300 -0.218 0.000 1.238 263 R HN -0.146 nan 8.270 nan 0.000 0.459 264 P HA -0.055 nan 4.420 nan 0.000 0.265 264 P C -0.533 176.607 177.300 -0.266 0.000 1.187 264 P CA 0.415 63.298 63.100 -0.363 0.000 0.766 264 P CB 0.338 31.961 31.700 -0.128 0.000 0.820 265 N N -0.660 117.966 118.700 -0.124 0.000 2.741 265 N HA -0.168 4.572 4.740 0.000 0.000 0.251 265 N C -0.342 175.134 175.510 -0.058 0.000 1.112 265 N CA 1.286 54.309 53.050 -0.045 0.000 0.750 265 N CB -0.770 37.698 38.487 -0.031 0.000 1.119 265 N HN 0.487 nan 8.380 nan 0.000 0.561 266 K N 0.592 120.916 120.400 -0.127 0.000 2.203 266 K HA 0.471 4.791 4.320 0.000 0.000 0.251 266 K C -2.200 174.449 176.600 0.081 0.000 0.944 266 K CA -1.487 54.766 56.287 -0.057 0.000 0.829 266 K CB 1.858 34.268 32.500 -0.151 0.000 1.125 266 K HN -0.083 nan 8.250 nan 0.000 0.430 267 P HA -0.004 nan 4.420 nan 0.000 0.271 267 P C 0.217 177.634 177.300 0.195 0.000 1.218 267 P CA -0.408 62.745 63.100 0.087 0.000 0.780 267 P CB 0.478 32.171 31.700 -0.012 0.000 0.901 268 V N -0.853 119.108 119.914 0.078 0.000 3.139 268 V HA 0.335 4.455 4.120 0.000 0.000 0.307 268 V C 0.100 176.403 176.094 0.348 0.000 1.095 268 V CA 0.089 62.417 62.300 0.047 0.000 1.160 268 V CB 0.369 31.955 31.823 -0.394 0.000 1.003 268 V HN 0.621 nan 8.190 nan 0.000 0.489 269 D N 1.433 122.081 120.400 0.413 0.000 2.890 269 D HA 0.294 4.934 4.640 0.000 0.000 0.233 269 D C 0.794 177.421 176.300 0.545 0.000 1.306 269 D CA -0.036 54.304 54.000 0.567 0.000 0.929 269 D CB 2.241 43.431 40.800 0.649 0.000 1.512 269 D HN 0.663 nan 8.370 nan 0.000 0.568 270 T N 1.895 116.804 114.554 0.593 0.000 2.649 270 T HA -0.236 4.114 4.350 0.000 0.000 0.268 270 T C 2.024 176.851 174.700 0.212 0.000 1.036 270 T CA 2.369 64.742 62.100 0.456 0.000 1.157 270 T CB -0.599 68.464 68.868 0.325 0.000 0.861 270 T HN 0.787 nan 8.240 nan 0.000 0.445 271 C N 0.292 119.674 119.300 0.137 0.000 2.409 271 C HA -0.044 4.416 4.460 0.000 0.000 0.288 271 C C 2.182 176.885 174.990 -0.478 0.000 1.395 271 C CA -0.203 58.644 59.018 -0.284 0.000 1.792 271 C CB -2.126 25.325 27.740 -0.480 0.000 1.847 271 C HN 0.508 nan 8.230 nan 0.000 0.534 272 Y N 1.719 122.093 120.300 0.123 0.000 2.561 272 Y HA 0.033 4.583 4.550 0.000 0.000 0.291 272 Y C 2.816 178.658 175.900 -0.096 0.000 1.141 272 Y CA 1.321 59.504 58.100 0.138 0.000 1.303 272 Y CB -0.534 38.064 38.460 0.229 0.000 1.015 272 Y HN 0.330 nan 8.280 nan 0.000 0.547 273 S N -0.415 115.279 115.700 -0.010 0.000 2.442 273 S HA -0.159 4.311 4.470 0.000 0.000 0.236 273 S C 1.639 176.022 174.600 -0.362 0.000 1.007 273 S CA 1.150 59.242 58.200 -0.179 0.000 0.965 273 S CB -0.352 62.851 63.200 0.006 0.000 0.773 273 S HN 0.551 nan 8.310 nan 0.000 0.504 274 F N 0.016 119.663 119.950 -0.505 0.000 2.315 274 F HA 0.211 4.738 4.527 0.000 0.000 0.284 274 F C 1.585 177.028 175.800 -0.595 0.000 1.049 274 F CA 0.016 57.646 58.000 -0.615 0.000 1.323 274 F CB -0.659 37.916 39.000 -0.708 0.000 1.113 274 F HN 0.157 nan 8.300 nan 0.000 0.544 275 W N 0.493 121.409 121.300 -0.641 0.000 2.301 275 W HA -0.255 4.405 4.660 0.000 0.000 0.325 275 W C 2.355 178.653 176.519 -0.369 0.000 1.250 275 W CA 1.654 58.610 57.345 -0.649 0.000 1.261 275 W CB -0.962 28.283 29.460 -0.358 0.000 1.157 275 W HN -0.156 nan 8.180 nan 0.000 0.473 276 V N 0.285 120.207 119.914 0.013 0.000 2.346 276 V HA -0.108 4.012 4.120 0.000 0.000 0.244 276 V C 2.405 178.334 176.094 -0.276 0.000 1.037 276 V CA 1.959 64.242 62.300 -0.029 0.000 1.029 276 V CB -1.591 30.252 31.823 0.033 0.000 0.663 276 V HN 0.388 nan 8.190 nan 0.000 0.454 277 G N 0.109 108.547 108.800 -0.604 0.000 2.476 277 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 277 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 277 G C 1.735 176.195 174.900 -0.733 0.000 1.164 277 G CA 1.247 45.895 45.100 -0.754 0.000 0.768 277 G HN 0.611 nan 8.290 nan 0.000 0.560 278 A N -0.092 122.289 122.820 -0.733 0.000 1.969 278 A HA 0.045 4.365 4.320 0.000 0.000 0.218 278 A C 2.522 179.991 177.584 -0.192 0.000 1.169 278 A CA 2.338 54.031 52.037 -0.572 0.000 0.635 278 A CB -0.692 17.692 19.000 -1.027 0.000 0.810 278 A HN 0.315 nan 8.150 nan 0.000 0.445 279 T N 0.445 114.952 114.554 -0.078 0.000 2.737 279 T HA -0.047 4.303 4.350 0.000 0.000 0.265 279 T C 1.810 176.529 174.700 0.033 0.000 1.038 279 T CA 1.350 63.472 62.100 0.037 0.000 1.144 279 T CB -0.363 68.570 68.868 0.109 0.000 0.866 279 T HN 0.365 nan 8.240 nan 0.000 0.434 280 L N 0.777 122.023 121.223 0.038 0.000 2.079 280 L HA -0.137 4.203 4.340 0.000 0.000 0.210 280 L C 2.630 179.586 176.870 0.142 0.000 1.081 280 L CA 1.203 56.130 54.840 0.145 0.000 0.752 280 L CB -0.438 41.797 42.059 0.294 0.000 0.896 280 L HN 0.177 nan 8.230 nan 0.000 0.433 281 K N 0.936 121.354 120.400 0.029 0.000 2.026 281 K HA -0.156 4.164 4.320 0.000 0.000 0.208 281 K C 1.935 178.567 176.600 0.054 0.000 1.048 281 K CA 1.632 57.943 56.287 0.039 0.000 0.929 281 K CB -0.470 31.955 32.500 -0.126 0.000 0.713 281 K HN 0.176 nan 8.250 nan 0.000 0.439 282 L N 0.329 121.573 121.223 0.035 0.000 2.191 282 L HA -0.089 4.251 4.340 0.000 0.000 0.212 282 L C 1.768 178.678 176.870 0.065 0.000 1.103 282 L CA 0.829 55.700 54.840 0.053 0.000 0.769 282 L CB -0.267 41.815 42.059 0.038 0.000 0.908 282 L HN 0.170 nan 8.230 nan 0.000 0.438 283 L N -0.382 120.887 121.223 0.076 0.000 2.627 283 L HA 0.035 4.375 4.340 0.000 0.000 0.232 283 L C 0.554 177.488 176.870 0.107 0.000 1.150 283 L CA 0.022 54.915 54.840 0.088 0.000 0.917 283 L CB -0.301 41.812 42.059 0.092 0.000 1.104 283 L HN 0.197 nan 8.230 nan 0.000 0.445 284 K N 0.606 121.067 120.400 0.102 0.000 3.016 284 K HA -0.208 4.112 4.320 0.000 0.000 0.262 284 K C 0.656 177.319 176.600 0.106 0.000 1.043 284 K CA 1.087 57.431 56.287 0.095 0.000 0.761 284 K CB -1.593 30.957 32.500 0.084 0.000 1.230 284 K HN 0.641 nan 8.250 nan 0.000 0.485 285 I N -4.745 115.914 120.570 0.148 0.000 4.160 285 I HA 0.180 4.350 4.170 0.000 0.000 0.325 285 I C 1.215 177.428 176.117 0.160 0.000 1.455 285 I CA -0.666 60.746 61.300 0.186 0.000 1.142 285 I CB 0.129 38.330 38.000 0.335 0.000 1.262 285 I HN -0.009 nan 8.210 nan 0.000 0.483 286 F N 3.408 123.377 119.950 0.032 0.000 2.269 286 F HA -0.167 4.360 4.527 0.000 0.000 0.301 286 F C 2.489 178.374 175.800 0.142 0.000 1.082 286 F CA 2.309 60.362 58.000 0.088 0.000 1.360 286 F CB -0.126 38.902 39.000 0.047 0.000 1.041 286 F HN 0.367 nan 8.300 nan 0.000 0.512 287 Q N -1.335 118.380 119.800 -0.141 0.000 2.297 287 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 287 Q C 1.203 176.920 176.000 -0.471 0.000 0.981 287 Q CA 1.993 57.578 55.803 -0.364 0.000 0.876 287 Q CB -1.099 27.326 28.738 -0.521 0.000 0.921 287 Q HN 0.608 nan 8.270 nan 0.000 0.446 288 Y N 2.182 122.439 120.300 -0.072 0.000 2.461 288 Y HA 0.116 4.666 4.550 0.000 0.000 0.277 288 Y C 1.136 176.988 175.900 -0.079 0.000 1.182 288 Y CA -0.072 57.980 58.100 -0.080 0.000 1.276 288 Y CB 0.398 38.840 38.460 -0.030 0.000 1.087 288 Y HN 0.150 nan 8.280 nan 0.000 0.519 289 T N -1.859 112.695 114.554 -0.001 0.000 2.824 289 T HA 0.081 4.431 4.350 0.000 0.000 0.277 289 T C 0.049 174.770 174.700 0.035 0.000 0.975 289 T CA -0.988 61.127 62.100 0.025 0.000 0.966 289 T CB 1.206 70.078 68.868 0.006 0.000 1.054 289 T HN 0.091 nan 8.240 nan 0.000 0.533 290 N N 0.580 119.316 118.700 0.060 0.000 2.437 290 N HA 0.162 4.902 4.740 0.000 0.000 0.243 290 N C 0.317 175.959 175.510 0.221 0.000 1.041 290 N CA -0.644 52.449 53.050 0.072 0.000 0.940 290 N CB -0.264 38.228 38.487 0.008 0.000 1.133 290 N HN 0.720 nan 8.380 nan 0.000 0.506 291 F N 1.475 121.370 119.950 -0.091 0.000 2.113 291 F HA -0.137 4.390 4.527 0.000 0.000 0.297 291 F C 2.299 178.105 175.800 0.010 0.000 1.103 291 F CA 0.620 58.592 58.000 -0.047 0.000 1.248 291 F CB 0.188 39.152 39.000 -0.061 0.000 0.999 291 F HN 0.560 nan 8.300 nan 0.000 0.475 292 E N 1.281 121.606 120.200 0.208 0.000 2.049 292 E HA -0.275 4.075 4.350 0.000 0.000 0.198 292 E C 1.997 178.659 176.600 0.103 0.000 1.007 292 E CA 1.658 58.134 56.400 0.126 0.000 0.809 292 E CB -0.091 29.658 29.700 0.081 0.000 0.749 292 E HN 0.364 nan 8.360 nan 0.000 0.450 293 K N 0.198 120.648 120.400 0.084 0.000 2.097 293 K HA -0.167 4.153 4.320 0.000 0.000 0.206 293 K C 2.118 178.786 176.600 0.113 0.000 1.049 293 K CA 1.299 57.629 56.287 0.071 0.000 0.933 293 K CB -0.207 32.303 32.500 0.017 0.000 0.717 293 K HN 0.092 nan 8.250 nan 0.000 0.442 294 N N 1.568 120.341 118.700 0.122 0.000 2.080 294 N HA -0.179 4.561 4.740 0.000 0.000 0.189 294 N C 1.740 177.360 175.510 0.183 0.000 1.036 294 N CA 1.416 54.579 53.050 0.188 0.000 0.846 294 N CB -0.064 38.572 38.487 0.249 0.000 1.015 294 N HN 0.059 nan 8.380 nan 0.000 0.423 295 R N 0.055 120.625 120.500 0.116 0.000 2.091 295 R HA -0.090 4.250 4.340 0.000 0.000 0.238 295 R C 1.622 177.982 176.300 0.102 0.000 1.136 295 R CA 1.801 57.947 56.100 0.076 0.000 0.959 295 R CB -0.320 30.015 30.300 0.059 0.000 0.856 295 R HN 0.244 nan 8.270 nan 0.000 0.437 296 N N -0.418 118.351 118.700 0.115 0.000 2.069 296 N HA -0.216 4.524 4.740 0.000 0.000 0.191 296 N C 1.378 176.955 175.510 0.112 0.000 1.031 296 N CA 1.567 54.681 53.050 0.107 0.000 0.852 296 N CB -0.490 38.057 38.487 0.100 0.000 1.018 296 N HN 0.309 nan 8.380 nan 0.000 0.423 297 Y N 1.276 121.624 120.300 0.078 0.000 2.114 297 Y HA -0.082 4.468 4.550 0.000 0.000 0.284 297 Y C 2.012 177.989 175.900 0.129 0.000 1.143 297 Y CA 1.395 59.552 58.100 0.096 0.000 1.135 297 Y CB -0.452 38.061 38.460 0.089 0.000 0.980 297 Y HN 0.024 nan 8.280 nan 0.000 0.499 298 I N -0.033 120.570 120.570 0.056 0.000 2.151 298 I HA -0.390 3.780 4.170 0.000 0.000 0.243 298 I C 2.371 178.535 176.117 0.079 0.000 1.080 298 I CA 1.753 63.045 61.300 -0.013 0.000 1.339 298 I CB -0.627 37.347 38.000 -0.043 0.000 1.039 298 I HN 0.284 nan 8.210 nan 0.000 0.409 299 L N 0.519 121.824 121.223 0.137 0.000 2.131 299 L HA -0.172 4.168 4.340 0.000 0.000 0.210 299 L C 2.702 179.630 176.870 0.097 0.000 1.092 299 L CA 1.519 56.502 54.840 0.237 0.000 0.759 299 L CB -0.674 41.496 42.059 0.185 0.000 0.903 299 L HN 0.398 nan 8.230 nan 0.000 0.435 300 S N -1.450 114.231 115.700 -0.032 0.000 2.507 300 S HA -0.124 4.346 4.470 0.000 0.000 0.235 300 S C 1.661 176.205 174.600 -0.094 0.000 0.988 300 S CA 1.139 59.293 58.200 -0.078 0.000 0.944 300 S CB -0.646 62.483 63.200 -0.118 0.000 0.762 300 S HN 0.570 nan 8.310 nan 0.000 0.526 301 T N -1.839 112.668 114.554 -0.078 0.000 3.092 301 T HA 0.259 4.609 4.350 0.000 0.000 0.258 301 T C 0.265 174.989 174.700 0.039 0.000 1.031 301 T CA -0.551 61.544 62.100 -0.008 0.000 0.925 301 T CB -0.200 68.664 68.868 -0.006 0.000 1.036 301 T HN 0.479 nan 8.240 nan 0.000 0.544 302 Q N 1.630 121.407 119.800 -0.038 0.000 2.304 302 Q HA 0.127 4.467 4.340 0.000 0.000 0.260 302 Q C -0.894 174.939 176.000 -0.277 0.000 0.965 302 Q CA -0.418 55.139 55.803 -0.410 0.000 0.898 302 Q CB 0.617 29.138 28.738 -0.362 0.000 1.196 302 Q HN 0.241 nan 8.270 nan 0.000 0.402 303 D N 3.873 124.073 120.400 -0.333 0.000 2.411 303 D HA 0.077 4.717 4.640 0.000 0.000 0.225 303 D C 0.400 176.558 176.300 -0.238 0.000 1.156 303 D CA -0.002 53.874 54.000 -0.207 0.000 0.874 303 D CB 0.586 41.290 40.800 -0.161 0.000 1.034 303 D HN 0.606 nan 8.370 nan 0.000 0.502 304 R N 2.570 122.960 120.500 -0.183 0.000 2.237 304 R HA -0.061 4.279 4.340 0.000 0.000 0.219 304 R C 1.566 177.767 176.300 -0.164 0.000 1.080 304 R CA 0.233 56.221 56.100 -0.187 0.000 0.995 304 R CB 0.403 30.628 30.300 -0.126 0.000 0.875 304 R HN 0.431 nan 8.270 nan 0.000 0.462 305 L N 0.312 121.459 121.223 -0.128 0.000 2.185 305 L HA 0.018 4.358 4.340 0.000 0.000 0.198 305 L C 2.038 178.850 176.870 -0.097 0.000 1.079 305 L CA 1.359 56.140 54.840 -0.099 0.000 0.780 305 L CB -0.391 41.627 42.059 -0.067 0.000 0.955 305 L HN 0.088 nan 8.230 nan 0.000 0.462 306 V N -0.902 118.967 119.914 -0.075 0.000 3.590 306 V HA 0.443 4.563 4.120 0.000 0.000 0.265 306 V C 0.861 176.976 176.094 0.035 0.000 1.239 306 V CA 0.702 62.993 62.300 -0.016 0.000 1.117 306 V CB -0.258 31.585 31.823 0.033 0.000 0.818 306 V HN 0.636 nan 8.190 nan 0.000 0.451 307 G N -0.776 107.944 108.800 -0.133 0.000 2.710 307 G HA2 0.403 4.363 3.960 0.000 0.000 0.668 307 G HA3 0.403 4.363 3.960 0.000 0.000 0.668 307 G C 0.570 175.156 174.900 -0.523 0.000 1.320 307 G CA -0.296 44.625 45.100 -0.298 0.000 0.860 307 G HN 2.416 nan 8.290 nan 0.000 0.538 308 G N -1.911 106.495 108.800 -0.657 0.000 2.782 308 G HA2 0.364 4.324 3.960 0.000 0.000 0.228 308 G HA3 0.364 4.324 3.960 0.000 0.000 0.228 308 G C -0.389 174.021 174.900 -0.818 0.000 1.372 308 G CA 0.331 44.688 45.100 -1.238 0.000 0.862 308 G HN 1.827 nan 8.290 nan 0.000 0.547 309 F N -0.096 119.584 119.950 -0.449 0.000 2.611 309 F HA 0.842 5.369 4.527 0.000 0.000 0.324 309 F C 0.821 176.552 175.800 -0.115 0.000 1.061 309 F CA 0.041 57.921 58.000 -0.200 0.000 0.954 309 F CB 2.078 40.989 39.000 -0.148 0.000 1.301 309 F HN 1.022 nan 8.300 nan 0.000 0.482 310 A N 0.888 123.769 122.820 0.101 0.000 2.344 310 A HA 0.553 4.873 4.320 0.000 0.000 0.307 310 A C 0.715 178.168 177.584 -0.218 0.000 1.151 310 A CA -0.582 51.411 52.037 -0.072 0.000 0.842 310 A CB 1.387 20.368 19.000 -0.032 0.000 1.350 310 A HN 0.886 nan 8.150 nan 0.000 0.459 311 K N -1.016 118.990 120.400 -0.656 0.000 2.103 311 K HA -0.003 4.317 4.320 0.000 0.000 0.204 311 K C -0.417 176.148 176.600 -0.058 0.000 1.052 311 K CA 0.684 56.623 56.287 -0.580 0.000 0.945 311 K CB 0.022 31.948 32.500 -0.958 0.000 0.722 311 K HN 0.561 nan 8.250 nan 0.000 0.443 312 W N 1.624 122.952 121.300 0.047 0.000 2.882 312 W HA 0.412 5.072 4.660 0.000 0.000 0.345 312 W C -2.614 173.920 176.519 0.026 0.000 1.125 312 W CA -3.148 54.270 57.345 0.121 0.000 1.167 312 W CB 0.317 29.846 29.460 0.115 0.000 1.431 312 W HN -0.187 nan 8.180 nan 0.000 0.543 313 P HA 0.137 nan 4.420 nan 0.000 0.272 313 P C 0.191 177.564 177.300 0.122 0.000 1.223 313 P CA 1.058 64.218 63.100 0.100 0.000 0.784 313 P CB 0.272 31.999 31.700 0.045 0.000 0.923 314 D N -1.631 118.816 120.400 0.078 0.000 2.723 314 D HA -0.142 4.498 4.640 0.000 0.000 0.236 314 D C 0.093 176.450 176.300 0.095 0.000 1.138 314 D CA 1.251 55.298 54.000 0.077 0.000 0.676 314 D CB -1.962 38.875 40.800 0.061 0.000 1.069 314 D HN 0.563 nan 8.370 nan 0.000 0.430 315 S N -2.155 113.609 115.700 0.107 0.000 2.599 315 S HA 0.620 5.090 4.470 0.000 0.000 0.287 315 S C -0.501 174.177 174.600 0.130 0.000 1.105 315 S CA -0.438 57.806 58.200 0.073 0.000 0.899 315 S CB 1.281 64.549 63.200 0.113 0.000 1.100 315 S HN 0.543 nan 8.310 nan 0.000 0.482 316 H N 2.529 121.624 119.070 0.042 0.000 2.683 316 H HA 0.293 4.849 4.556 0.000 0.000 0.339 316 H C -1.930 173.426 175.328 0.046 0.000 1.081 316 H CA -1.557 54.523 56.048 0.053 0.000 1.432 316 H CB 0.672 30.483 29.762 0.082 0.000 1.462 316 H HN 0.441 nan 8.280 nan 0.000 0.557 317 P HA 0.062 nan 4.420 nan 0.000 0.276 317 P C -1.078 176.376 177.300 0.257 0.000 1.244 317 P CA -0.383 62.777 63.100 0.101 0.000 0.801 317 P CB 1.504 33.162 31.700 -0.070 0.000 1.006 318 D N -1.009 119.549 120.400 0.264 0.000 2.596 318 D HA 0.462 5.102 4.640 0.000 0.000 0.262 318 D C 0.862 177.393 176.300 0.384 0.000 1.210 318 D CA -0.989 53.247 54.000 0.394 0.000 0.873 318 D CB 0.403 41.413 40.800 0.349 0.000 1.408 318 D HN 0.170 nan 8.370 nan 0.000 0.441 319 A N 0.241 123.314 122.820 0.423 0.000 1.940 319 A HA -0.123 4.197 4.320 0.000 0.000 0.219 319 A C 1.966 179.568 177.584 0.030 0.000 1.176 319 A CA 1.521 53.812 52.037 0.424 0.000 0.631 319 A CB -0.971 18.301 19.000 0.452 0.000 0.814 319 A HN 0.636 nan 8.150 nan 0.000 0.446 320 L N -1.463 119.644 121.223 -0.193 0.000 1.994 320 L HA -0.193 4.147 4.340 0.000 0.000 0.208 320 L C 2.468 179.070 176.870 -0.447 0.000 1.071 320 L CA 2.196 56.562 54.840 -0.789 0.000 0.745 320 L CB -0.375 41.471 42.059 -0.355 0.000 0.892 320 L HN 0.541 nan 8.230 nan 0.000 0.431 321 H N -0.637 118.393 119.070 -0.067 0.000 2.462 321 H HA 0.026 4.582 4.556 0.000 0.000 0.292 321 H C 2.170 177.464 175.328 -0.055 0.000 1.049 321 H CA 1.061 57.093 56.048 -0.026 0.000 1.334 321 H CB -0.147 29.631 29.762 0.026 0.000 1.404 321 H HN 0.518 nan 8.280 nan 0.000 0.544 322 A N 0.396 123.251 122.820 0.058 0.000 1.877 322 A HA -0.234 4.086 4.320 0.000 0.000 0.216 322 A C 2.093 179.733 177.584 0.094 0.000 1.186 322 A CA 1.629 53.697 52.037 0.051 0.000 0.620 322 A CB -0.954 17.870 19.000 -0.294 0.000 0.822 322 A HN 0.524 nan 8.150 nan 0.000 0.443 323 Y N -0.586 119.656 120.300 -0.096 0.000 2.133 323 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 323 Y C 1.966 177.506 175.900 -0.600 0.000 1.134 323 Y CA 1.753 59.642 58.100 -0.352 0.000 1.133 323 Y CB -0.617 37.417 38.460 -0.711 0.000 0.987 323 Y HN 0.279 nan 8.280 nan 0.000 0.502 324 F N -0.259 119.306 119.950 -0.642 0.000 2.293 324 F HA -0.029 4.498 4.527 0.000 0.000 0.300 324 F C 2.541 177.948 175.800 -0.654 0.000 1.086 324 F CA 0.831 58.334 58.000 -0.829 0.000 1.375 324 F CB -0.654 37.873 39.000 -0.788 0.000 1.045 324 F HN 0.161 nan 8.300 nan 0.000 0.516 325 G N 0.309 108.844 108.800 -0.442 0.000 2.408 325 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 325 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 325 G C 1.685 176.124 174.900 -0.770 0.000 1.150 325 G CA 0.663 45.354 45.100 -0.681 0.000 0.776 325 G HN 0.326 nan 8.290 nan 0.000 0.542 326 I N 0.274 120.448 120.570 -0.659 0.000 2.252 326 I HA -0.162 4.008 4.170 0.000 0.000 0.245 326 I C 2.690 178.520 176.117 -0.479 0.000 1.102 326 I CA 0.529 61.545 61.300 -0.474 0.000 1.385 326 I CB -0.169 37.724 38.000 -0.178 0.000 1.064 326 I HN 0.175 nan 8.210 nan 0.000 0.414 327 C N 0.813 119.743 119.300 -0.618 0.000 2.422 327 C HA -0.089 4.371 4.460 0.000 0.000 0.279 327 C C 2.904 177.717 174.990 -0.295 0.000 1.305 327 C CA 0.995 59.692 59.018 -0.534 0.000 1.757 327 C CB -1.716 25.478 27.740 -0.910 0.000 1.962 327 C HN 0.673 nan 8.230 nan 0.000 0.499 328 G N 0.171 108.788 108.800 -0.306 0.000 2.402 328 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 328 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 328 G C 1.410 176.152 174.900 -0.262 0.000 1.162 328 G CA 0.541 45.493 45.100 -0.246 0.000 0.777 328 G HN 0.346 nan 8.290 nan 0.000 0.539 329 L N 1.261 122.291 121.223 -0.323 0.000 2.046 329 L HA -0.004 4.336 4.340 0.000 0.000 0.208 329 L C 3.080 179.788 176.870 -0.270 0.000 1.077 329 L CA 1.887 56.536 54.840 -0.319 0.000 0.747 329 L CB -1.036 40.740 42.059 -0.471 0.000 0.896 329 L HN 0.333 nan 8.230 nan 0.000 0.432 330 S N -0.823 114.717 115.700 -0.267 0.000 2.383 330 S HA -0.192 4.278 4.470 0.000 0.000 0.229 330 S C 2.037 176.554 174.600 -0.139 0.000 1.030 330 S CA 1.043 59.130 58.200 -0.188 0.000 1.002 330 S CB -0.191 62.902 63.200 -0.178 0.000 0.829 330 S HN 0.254 nan 8.310 nan 0.000 0.467 331 L N 1.143 122.254 121.223 -0.185 0.000 2.127 331 L HA 0.142 4.482 4.340 0.000 0.000 0.211 331 L C 2.085 178.938 176.870 -0.028 0.000 1.089 331 L CA 1.651 56.365 54.840 -0.209 0.000 0.757 331 L CB -0.723 40.982 42.059 -0.589 0.000 0.899 331 L HN 0.473 nan 8.230 nan 0.000 0.434 332 M N -1.275 118.250 119.600 -0.125 0.000 2.493 332 M HA 0.099 4.579 4.480 0.000 0.000 0.244 332 M C -0.286 176.019 176.300 0.008 0.000 1.182 332 M CA -0.048 55.102 55.300 -0.251 0.000 0.981 332 M CB -0.048 32.185 32.600 -0.612 0.000 1.551 332 M HN 0.059 nan 8.290 nan 0.000 0.476 333 E N 2.300 122.501 120.200 0.001 0.000 2.513 333 E HA -0.196 4.154 4.350 0.000 0.000 0.156 333 E C -0.207 176.385 176.600 -0.014 0.000 1.740 333 E CA 0.325 56.732 56.400 0.011 0.000 0.646 333 E CB -0.568 29.174 29.700 0.070 0.000 1.080 333 E HN 0.363 nan 8.360 nan 0.000 0.345 334 E N 1.224 121.370 120.200 -0.090 0.000 2.259 334 E HA 0.231 4.581 4.350 0.000 0.000 0.281 334 E C -0.542 176.008 176.600 -0.083 0.000 1.027 334 E CA -0.398 55.927 56.400 -0.125 0.000 0.838 334 E CB 1.275 30.794 29.700 -0.301 0.000 1.066 334 E HN 0.179 nan 8.360 nan 0.000 0.401 335 S N 3.370 119.056 115.700 -0.023 0.000 2.546 335 S HA 0.344 4.814 4.470 0.000 0.000 0.290 335 S C 0.998 175.632 174.600 0.057 0.000 1.262 335 S CA 1.133 59.349 58.200 0.026 0.000 1.083 335 S CB -0.534 62.698 63.200 0.054 0.000 0.859 335 S HN 0.964 nan 8.310 nan 0.000 0.495 336 G N 3.971 112.810 108.800 0.066 0.000 2.195 336 G HA2 -0.178 3.782 3.960 0.000 0.000 0.224 336 G HA3 -0.178 3.782 3.960 0.000 0.000 0.224 336 G C -0.015 174.952 174.900 0.112 0.000 0.990 336 G CA 0.045 45.219 45.100 0.123 0.000 0.639 336 G HN 0.754 nan 8.290 nan 0.000 0.514 337 I N 1.308 121.889 120.570 0.018 0.000 2.436 337 I HA 0.379 4.549 4.170 0.000 0.000 0.289 337 I C 1.041 177.145 176.117 -0.022 0.000 1.010 337 I CA -1.254 60.038 61.300 -0.013 0.000 1.098 337 I CB 1.582 39.499 38.000 -0.138 0.000 1.266 337 I HN 0.081 nan 8.210 nan 0.000 0.434 338 C N 4.085 123.380 119.300 -0.007 0.000 2.741 338 C HA 0.031 4.491 4.460 0.000 0.000 0.403 338 C C 1.009 175.987 174.990 -0.021 0.000 1.282 338 C CA -0.294 58.720 59.018 -0.006 0.000 2.053 338 C CB -0.317 27.424 27.740 0.001 0.000 2.731 338 C HN 0.712 nan 8.230 nan 0.000 0.680 339 K N 0.850 121.247 120.400 -0.004 0.000 2.298 339 K HA 0.440 4.760 4.320 0.000 0.000 0.280 339 K C -0.538 176.072 176.600 0.016 0.000 1.032 339 K CA -0.221 56.066 56.287 -0.001 0.000 0.958 339 K CB 0.713 33.220 32.500 0.012 0.000 0.978 339 K HN 0.548 nan 8.250 nan 0.000 0.472 340 V N 4.553 124.480 119.914 0.022 0.000 2.532 340 V HA 0.136 4.256 4.120 0.000 0.000 0.295 340 V C -0.636 175.562 176.094 0.173 0.000 1.041 340 V CA -0.685 61.661 62.300 0.077 0.000 0.926 340 V CB 1.313 33.155 31.823 0.031 0.000 0.992 340 V HN 0.833 nan 8.190 nan 0.000 0.457 341 H N 9.356 128.488 119.070 0.104 0.000 3.157 341 H HA 0.334 4.890 4.556 0.000 0.000 0.260 341 H C -1.669 173.782 175.328 0.205 0.000 1.232 341 H CA -2.134 53.990 56.048 0.126 0.000 1.488 341 H CB 1.101 30.937 29.762 0.123 0.000 1.548 341 H HN 0.502 nan 8.280 nan 0.000 0.487 342 P HA -0.208 nan 4.420 nan 0.000 0.218 342 P C 0.881 178.437 177.300 0.428 0.000 1.146 342 P CA 1.807 65.124 63.100 0.363 0.000 0.820 342 P CB 0.308 32.101 31.700 0.155 0.000 0.778 343 A N -0.907 122.120 122.820 0.345 0.000 1.924 343 A HA 0.052 4.372 4.320 0.000 0.000 0.211 343 A C 2.060 179.699 177.584 0.092 0.000 1.198 343 A CA 0.513 52.651 52.037 0.167 0.000 0.657 343 A CB -1.170 17.887 19.000 0.095 0.000 0.852 343 A HN 0.154 nan 8.150 nan 0.000 0.454 344 L N -0.361 120.601 121.223 -0.433 0.000 2.492 344 L HA 0.168 4.508 4.340 0.000 0.000 0.223 344 L C 0.584 177.570 176.870 0.194 0.000 1.132 344 L CA 1.080 55.764 54.840 -0.260 0.000 0.850 344 L CB -0.905 40.791 42.059 -0.606 0.000 0.966 344 L HN 0.583 nan 8.230 nan 0.000 0.454 345 N N -0.442 118.460 118.700 0.337 0.000 2.738 345 N HA -0.174 4.566 4.740 0.000 0.000 0.249 345 N C -0.785 174.956 175.510 0.386 0.000 1.047 345 N CA 0.957 54.278 53.050 0.452 0.000 0.707 345 N CB -1.132 37.746 38.487 0.651 0.000 0.937 345 N HN 0.277 nan 8.380 nan 0.000 0.545 346 V N -3.285 116.787 119.914 0.263 0.000 3.206 346 V HA 0.828 4.948 4.120 0.000 0.000 0.305 346 V C 0.439 176.631 176.094 0.163 0.000 1.257 346 V CA -0.491 61.934 62.300 0.209 0.000 1.057 346 V CB 1.496 33.428 31.823 0.182 0.000 1.075 346 V HN 0.485 nan 8.190 nan 0.000 0.443 347 S N 0.019 115.777 115.700 0.096 0.000 2.564 347 S HA 0.205 4.675 4.470 0.000 0.000 0.278 347 S C 1.418 176.078 174.600 0.100 0.000 1.333 347 S CA 0.369 58.611 58.200 0.071 0.000 1.048 347 S CB 0.906 64.120 63.200 0.024 0.000 0.900 347 S HN 1.836 nan 8.310 nan 0.000 0.505 348 T N 0.677 115.286 114.554 0.091 0.000 2.685 348 T HA -0.301 4.049 4.350 0.000 0.000 0.268 348 T C 1.795 176.527 174.700 0.055 0.000 1.034 348 T CA 1.420 63.565 62.100 0.076 0.000 1.149 348 T CB -0.626 68.261 68.868 0.033 0.000 0.860 348 T HN 0.760 nan 8.240 nan 0.000 0.449 349 R N 1.285 121.807 120.500 0.037 0.000 2.096 349 R HA -0.159 4.181 4.340 0.000 0.000 0.240 349 R C 2.289 178.601 176.300 0.020 0.000 1.139 349 R CA 2.243 58.356 56.100 0.021 0.000 0.952 349 R CB -1.091 29.217 30.300 0.013 0.000 0.854 349 R HN 0.493 nan 8.270 nan 0.000 0.436 350 T N 0.379 114.951 114.554 0.031 0.000 2.904 350 T HA -0.105 4.245 4.350 0.000 0.000 0.267 350 T C 1.893 176.618 174.700 0.042 0.000 1.059 350 T CA 1.376 63.491 62.100 0.025 0.000 1.137 350 T CB -0.159 68.727 68.868 0.031 0.000 0.879 350 T HN 0.546 nan 8.240 nan 0.000 0.467 351 S N 1.981 117.741 115.700 0.099 0.000 2.368 351 S HA -0.090 4.380 4.470 0.000 0.000 0.224 351 S C 1.881 176.526 174.600 0.074 0.000 1.029 351 S CA 0.913 59.211 58.200 0.163 0.000 0.988 351 S CB -0.371 63.025 63.200 0.327 0.000 0.838 351 S HN 0.558 nan 8.310 nan 0.000 0.462 352 E N 0.828 121.051 120.200 0.038 0.000 2.107 352 E HA -0.003 4.347 4.350 0.000 0.000 0.191 352 E C 2.349 178.921 176.600 -0.046 0.000 0.982 352 E CA 0.474 56.874 56.400 -0.000 0.000 0.809 352 E CB -0.153 29.549 29.700 0.003 0.000 0.756 352 E HN 0.282 nan 8.360 nan 0.000 0.459 353 R N 1.131 121.604 120.500 -0.045 0.000 2.193 353 R HA -0.139 4.201 4.340 0.000 0.000 0.229 353 R C 2.136 178.344 176.300 -0.152 0.000 1.110 353 R CA 0.715 56.771 56.100 -0.074 0.000 0.988 353 R CB -0.265 30.006 30.300 -0.048 0.000 0.871 353 R HN 0.211 nan 8.270 nan 0.000 0.458 354 L N 0.747 121.862 121.223 -0.179 0.000 2.095 354 L HA -0.041 4.299 4.340 0.000 0.000 0.204 354 L C 2.852 179.375 176.870 -0.578 0.000 1.080 354 L CA 2.292 56.905 54.840 -0.378 0.000 0.759 354 L CB -0.796 41.101 42.059 -0.270 0.000 0.914 354 L HN 0.069 nan 8.230 nan 0.000 0.439 355 R N -0.012 120.310 120.500 -0.296 0.000 2.096 355 R HA -0.212 4.128 4.340 0.000 0.000 0.240 355 R C 1.907 178.095 176.300 -0.186 0.000 1.139 355 R CA 2.160 58.151 56.100 -0.182 0.000 0.952 355 R CB -2.060 28.217 30.300 -0.039 0.000 0.854 355 R HN 0.601 nan 8.270 nan 0.000 0.436 356 D N 0.713 121.012 120.400 -0.169 0.000 2.092 356 D HA -0.130 4.510 4.640 0.000 0.000 0.193 356 D C 2.026 178.190 176.300 -0.227 0.000 0.994 356 D CA 1.326 55.244 54.000 -0.137 0.000 0.828 356 D CB -0.517 40.224 40.800 -0.098 0.000 0.963 356 D HN 0.352 nan 8.370 nan 0.000 0.450 357 L N 0.181 121.186 121.223 -0.364 0.000 2.189 357 L HA -0.237 4.103 4.340 0.000 0.000 0.214 357 L C 2.186 178.453 176.870 -1.005 0.000 1.097 357 L CA 1.430 55.918 54.840 -0.587 0.000 0.764 357 L CB -0.179 41.511 42.059 -0.614 0.000 0.900 357 L HN 0.236 nan 8.230 nan 0.000 0.436 358 H N -2.235 116.406 119.070 -0.714 0.000 2.415 358 H HA -0.091 4.465 4.556 0.000 0.000 0.297 358 H C 2.211 177.428 175.328 -0.184 0.000 1.048 358 H CA 0.355 56.071 56.048 -0.553 0.000 1.365 358 H CB 0.413 29.987 29.762 -0.314 0.000 1.421 358 H HN 0.297 nan 8.280 nan 0.000 0.533 359 Q N 0.407 120.197 119.800 -0.016 0.000 2.020 359 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 359 Q C 2.472 178.521 176.000 0.082 0.000 0.982 359 Q CA 1.077 56.904 55.803 0.039 0.000 0.838 359 Q CB -0.640 28.105 28.738 0.011 0.000 0.899 359 Q HN 0.249 nan 8.270 nan 0.000 0.423 360 S N -0.393 115.334 115.700 0.045 0.000 2.488 360 S HA -0.136 4.334 4.470 0.000 0.000 0.246 360 S C 0.992 175.806 174.600 0.355 0.000 0.992 360 S CA 0.723 59.008 58.200 0.142 0.000 0.963 360 S CB -0.110 63.154 63.200 0.107 0.000 0.754 360 S HN 0.388 nan 8.310 nan 0.000 0.519 361 W N 0.886 122.216 121.300 0.051 0.000 2.683 361 W HA 0.363 5.024 4.660 0.000 0.000 0.267 361 W C 2.488 179.021 176.519 0.024 0.000 1.243 361 W CA 0.263 57.632 57.345 0.039 0.000 1.380 361 W CB -0.966 28.526 29.460 0.053 0.000 1.063 361 W HN 0.309 nan 8.180 nan 0.000 0.599 362 K N 1.018 121.570 120.400 0.253 0.000 2.633 362 K HA 0.080 4.400 4.320 0.000 0.000 0.193 362 K C 0.814 177.476 176.600 0.104 0.000 1.033 362 K CA 1.544 57.917 56.287 0.143 0.000 0.980 362 K CB -1.471 31.091 32.500 0.104 0.000 0.800 362 K HN 0.304 nan 8.250 nan 0.000 0.493 363 T N 0.000 114.623 114.554 0.115 0.000 3.816 363 T HA 0.000 4.350 4.350 0.000 0.000 0.228 363 T CA 0.000 62.147 62.100 0.079 0.000 1.349 363 T CB 0.000 68.912 68.868 0.073 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658