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 1tnz_1_D 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 0.089 0.000 1.165 18 L CA 0.000 54.877 54.840 0.061 0.000 0.813 18 L CB 0.000 42.090 42.059 0.051 0.000 0.961 19 D N -0.490 119.961 120.400 0.085 0.000 2.268 19 D HA 0.326 4.965 4.640 -0.001 0.000 0.249 19 D C -0.496 175.918 176.300 0.191 0.000 1.008 19 D CA -0.299 53.773 54.000 0.121 0.000 0.939 19 D CB 1.556 42.398 40.800 0.070 0.000 1.170 19 D HN 0.215 nan 8.370 nan 0.000 0.468 20 F N 1.256 121.250 119.950 0.073 0.000 2.368 20 F HA 0.213 4.740 4.527 -0.001 0.000 0.362 20 F C -0.291 175.549 175.800 0.067 0.000 1.137 20 F CA -1.232 56.844 58.000 0.128 0.000 1.161 20 F CB 0.178 39.270 39.000 0.153 0.000 1.265 20 F HN 0.094 nan 8.300 nan 0.000 0.530 21 L N 7.478 128.460 121.223 -0.402 0.000 2.679 21 L HA 0.082 4.421 4.340 -0.001 0.000 0.241 21 L C 2.008 178.373 176.870 -0.841 0.000 1.441 21 L CA 0.568 55.079 54.840 -0.548 0.000 1.181 21 L CB -1.546 40.195 42.059 -0.530 0.000 1.451 21 L HN 0.674 nan 8.230 nan 0.000 0.446 22 R N 0.396 120.428 120.500 -0.781 0.000 2.133 22 R HA -0.228 4.112 4.340 -0.001 0.000 0.245 22 R C 1.335 177.461 176.300 -0.290 0.000 1.137 22 R CA 2.173 57.942 56.100 -0.553 0.000 0.947 22 R CB 0.141 30.359 30.300 -0.137 0.000 0.865 22 R HN 0.463 nan 8.270 nan 0.000 0.437 23 D N -0.311 119.952 120.400 -0.228 0.000 2.123 23 D HA -0.178 4.462 4.640 -0.001 0.000 0.196 23 D C 1.992 178.174 176.300 -0.198 0.000 0.992 23 D CA 1.173 55.083 54.000 -0.150 0.000 0.833 23 D CB -0.276 40.453 40.800 -0.118 0.000 0.954 23 D HN 0.164 nan 8.370 nan 0.000 0.455 24 R N 0.176 120.473 120.500 -0.337 0.000 2.105 24 R HA -0.142 4.197 4.340 -0.001 0.000 0.239 24 R C 2.095 178.186 176.300 -0.349 0.000 1.135 24 R CA 1.365 57.245 56.100 -0.367 0.000 0.967 24 R CB -0.329 29.664 30.300 -0.512 0.000 0.861 24 R HN 0.342 nan 8.270 nan 0.000 0.442 25 H N -1.017 117.891 119.070 -0.271 0.000 2.428 25 H HA 0.020 4.576 4.556 -0.001 0.000 0.296 25 H C 2.000 177.220 175.328 -0.180 0.000 1.062 25 H CA 1.478 57.335 56.048 -0.318 0.000 1.350 25 H CB -0.144 29.430 29.762 -0.314 0.000 1.403 25 H HN 0.075 nan 8.280 nan 0.000 0.533 26 V N 0.842 120.789 119.914 0.055 0.000 2.427 26 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 26 V C 2.634 178.785 176.094 0.096 0.000 1.051 26 V CA 1.626 64.010 62.300 0.140 0.000 1.048 26 V CB -0.400 31.476 31.823 0.088 0.000 0.666 26 V HN 0.175 nan 8.190 nan 0.000 0.456 27 R N -0.503 120.007 120.500 0.017 0.000 2.073 27 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 27 R C 2.131 178.436 176.300 0.008 0.000 1.134 27 R CA 1.811 57.909 56.100 -0.004 0.000 0.952 27 R CB -0.596 29.676 30.300 -0.046 0.000 0.850 27 R HN 0.515 nan 8.270 nan 0.000 0.433 28 F N -0.185 119.661 119.950 -0.173 0.000 2.095 28 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 28 F C 1.586 177.290 175.800 -0.160 0.000 1.104 28 F CA 1.681 59.549 58.000 -0.219 0.000 1.232 28 F CB -0.266 38.530 39.000 -0.340 0.000 0.987 28 F HN 0.013 nan 8.300 nan 0.000 0.475 29 F N 0.229 120.369 119.950 0.317 0.000 2.216 29 F HA -0.230 4.297 4.527 -0.001 0.000 0.300 29 F C 2.583 178.381 175.800 -0.004 0.000 1.085 29 F CA 1.137 59.236 58.000 0.165 0.000 1.326 29 F CB -0.572 38.507 39.000 0.132 0.000 1.027 29 F HN 0.040 nan 8.300 nan 0.000 0.497 30 Q N 0.066 119.956 119.800 0.149 0.000 2.084 30 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 30 Q C 2.291 178.260 176.000 -0.052 0.000 0.978 30 Q CA 1.285 57.108 55.803 0.033 0.000 0.844 30 Q CB -0.128 28.619 28.738 0.014 0.000 0.898 30 Q HN 0.402 nan 8.270 nan 0.000 0.426 31 R N -0.525 119.907 120.500 -0.113 0.000 2.092 31 R HA -0.101 4.238 4.340 -0.001 0.000 0.231 31 R C 2.407 178.579 176.300 -0.213 0.000 1.119 31 R CA 1.176 57.165 56.100 -0.186 0.000 0.970 31 R CB -0.316 29.822 30.300 -0.269 0.000 0.864 31 R HN 0.318 nan 8.270 nan 0.000 0.440 32 C N 0.595 119.765 119.300 -0.216 0.000 2.422 32 C HA -0.039 4.420 4.460 -0.001 0.000 0.279 32 C C 2.228 177.135 174.990 -0.138 0.000 1.305 32 C CA 0.362 59.271 59.018 -0.182 0.000 1.757 32 C CB -0.676 27.034 27.740 -0.051 0.000 1.962 32 C HN 0.382 nan 8.230 nan 0.000 0.499 33 L N 0.524 121.679 121.223 -0.113 0.000 2.552 33 L HA -0.003 4.336 4.340 -0.001 0.000 0.227 33 L C 2.170 178.925 176.870 -0.190 0.000 1.146 33 L CA 1.434 56.180 54.840 -0.157 0.000 0.858 33 L CB -1.423 40.559 42.059 -0.127 0.000 0.969 33 L HN 0.555 nan 8.230 nan 0.000 0.451 34 Q N -1.267 118.436 119.800 -0.161 0.000 2.050 34 Q HA 0.174 4.514 4.340 -0.001 0.000 0.200 34 Q C -0.220 175.691 176.000 -0.149 0.000 0.988 34 Q CA 0.541 56.253 55.803 -0.152 0.000 0.845 34 Q CB 0.570 29.233 28.738 -0.125 0.000 0.917 34 Q HN 0.124 nan 8.270 nan 0.000 0.481 35 V N 1.089 120.921 119.914 -0.137 0.000 2.808 35 V HA 0.389 4.509 4.120 -0.001 0.000 0.308 35 V C -1.115 174.903 176.094 -0.127 0.000 1.099 35 V CA -0.640 61.593 62.300 -0.113 0.000 0.920 35 V CB 2.073 33.846 31.823 -0.082 0.000 1.014 35 V HN 0.234 nan 8.190 nan 0.000 0.425 36 L N 4.033 125.195 121.223 -0.101 0.000 2.333 36 L HA 0.687 5.027 4.340 -0.001 0.000 0.269 36 L C -2.463 174.425 176.870 0.029 0.000 1.010 36 L CA -1.911 52.858 54.840 -0.118 0.000 0.818 36 L CB 1.774 43.732 42.059 -0.168 0.000 1.306 36 L HN 0.415 nan 8.230 nan 0.000 0.430 37 P HA 0.077 nan 4.420 nan 0.000 0.275 37 P C 0.315 177.752 177.300 0.229 0.000 1.228 37 P CA -0.428 62.790 63.100 0.197 0.000 0.786 37 P CB 0.722 32.576 31.700 0.257 0.000 0.927 38 E N 1.931 122.200 120.200 0.115 0.000 2.333 38 E HA -0.255 4.095 4.350 -0.001 0.000 0.200 38 E C 1.304 177.935 176.600 0.052 0.000 1.010 38 E CA 0.684 57.133 56.400 0.081 0.000 0.841 38 E CB 0.108 29.835 29.700 0.046 0.000 0.757 38 E HN 0.359 nan 8.360 nan 0.000 0.508 39 R N -0.834 119.676 120.500 0.015 0.000 2.328 39 R HA -0.120 4.219 4.340 -0.001 0.000 0.207 39 R C 0.463 176.533 176.300 -0.383 0.000 1.056 39 R CA 0.914 56.905 56.100 -0.182 0.000 1.016 39 R CB -0.270 29.872 30.300 -0.264 0.000 0.872 39 R HN 0.213 nan 8.270 nan 0.000 0.471 40 Y N 1.135 121.456 120.300 0.034 0.000 2.681 40 Y HA 0.186 4.735 4.550 -0.001 0.000 0.267 40 Y C 1.823 177.743 175.900 0.034 0.000 1.166 40 Y CA -0.284 57.842 58.100 0.042 0.000 1.209 40 Y CB 0.666 39.151 38.460 0.043 0.000 1.161 40 Y HN 0.170 nan 8.280 nan 0.000 0.534 41 S N -0.768 114.986 115.700 0.089 0.000 2.419 41 S HA -0.217 4.252 4.470 -0.001 0.000 0.235 41 S C 2.001 176.626 174.600 0.043 0.000 1.019 41 S CA 1.381 59.620 58.200 0.065 0.000 0.982 41 S CB -0.649 62.572 63.200 0.036 0.000 0.789 41 S HN 0.468 nan 8.310 nan 0.000 0.490 42 S N 0.962 116.684 115.700 0.037 0.000 2.603 42 S HA 0.225 4.694 4.470 -0.001 0.000 0.229 42 S C 1.285 175.908 174.600 0.039 0.000 0.972 42 S CA 0.235 58.450 58.200 0.026 0.000 0.935 42 S CB -0.621 62.594 63.200 0.025 0.000 0.769 42 S HN 0.597 nan 8.310 nan 0.000 0.536 43 L N 0.301 121.567 121.223 0.072 0.000 2.693 43 L HA 0.360 4.700 4.340 -0.001 0.000 0.235 43 L C 2.244 179.134 176.870 0.032 0.000 1.127 43 L CA 0.102 54.986 54.840 0.073 0.000 0.914 43 L CB -0.091 42.054 42.059 0.143 0.000 1.193 43 L HN 0.203 nan 8.230 nan 0.000 0.502 44 E N 1.497 121.705 120.200 0.013 0.000 2.065 44 E HA -0.265 4.084 4.350 -0.001 0.000 0.201 44 E C 1.937 178.498 176.600 -0.065 0.000 1.016 44 E CA 2.446 58.847 56.400 0.002 0.000 0.818 44 E CB -0.184 29.509 29.700 -0.012 0.000 0.749 44 E HN 0.411 nan 8.360 nan 0.000 0.453 45 T N -2.657 111.761 114.554 -0.227 0.000 3.215 45 T HA 0.123 4.472 4.350 -0.001 0.000 0.254 45 T C 0.969 175.561 174.700 -0.181 0.000 1.149 45 T CA 0.652 62.547 62.100 -0.343 0.000 1.042 45 T CB -0.037 68.499 68.868 -0.553 0.000 0.966 45 T HN 0.006 nan 8.240 nan 0.000 0.534 46 S N 0.072 115.715 115.700 -0.095 0.000 2.952 46 S HA 0.322 4.791 4.470 -0.001 0.000 0.251 46 S C 1.381 175.968 174.600 -0.021 0.000 1.021 46 S CA -0.735 57.417 58.200 -0.081 0.000 1.067 46 S CB 0.312 63.476 63.200 -0.060 0.000 1.002 46 S HN 0.375 nan 8.310 nan 0.000 0.574 47 R N 0.837 121.366 120.500 0.048 0.000 2.127 47 R HA -0.022 4.318 4.340 -0.001 0.000 0.238 47 R C 1.999 178.399 176.300 0.166 0.000 1.134 47 R CA 0.978 57.153 56.100 0.125 0.000 0.975 47 R CB -0.347 30.092 30.300 0.232 0.000 0.865 47 R HN 0.270 nan 8.270 nan 0.000 0.447 48 L N 0.888 122.187 121.223 0.126 0.000 2.131 48 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 48 L C 2.316 179.157 176.870 -0.048 0.000 1.092 48 L CA 2.242 57.134 54.840 0.087 0.000 0.759 48 L CB -0.739 41.273 42.059 -0.078 0.000 0.903 48 L HN 0.262 nan 8.230 nan 0.000 0.435 49 T N -3.482 110.977 114.554 -0.159 0.000 3.023 49 T HA -0.053 4.296 4.350 -0.001 0.000 0.266 49 T C 1.867 176.224 174.700 -0.572 0.000 1.093 49 T CA 0.816 62.698 62.100 -0.363 0.000 1.129 49 T CB -0.344 68.294 68.868 -0.384 0.000 0.899 49 T HN 0.192 nan 8.240 nan 0.000 0.491 50 I N 2.060 122.452 120.570 -0.297 0.000 2.406 50 I HA 0.142 4.311 4.170 -0.001 0.000 0.249 50 I C 3.073 179.116 176.117 -0.123 0.000 1.122 50 I CA 0.855 62.042 61.300 -0.189 0.000 1.431 50 I CB -1.750 36.240 38.000 -0.017 0.000 1.087 50 I HN 0.388 nan 8.210 nan 0.000 0.424 51 A N 0.869 123.649 122.820 -0.067 0.000 1.902 51 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 51 A C 2.293 179.800 177.584 -0.129 0.000 1.181 51 A CA 1.415 53.427 52.037 -0.043 0.000 0.623 51 A CB -1.070 18.014 19.000 0.141 0.000 0.818 51 A HN 0.383 nan 8.150 nan 0.000 0.443 52 F N -0.073 119.687 119.950 -0.317 0.000 2.102 52 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 52 F C 1.978 177.480 175.800 -0.496 0.000 1.105 52 F CA 1.554 59.304 58.000 -0.418 0.000 1.239 52 F CB -0.473 38.221 39.000 -0.510 0.000 0.991 52 F HN 0.267 nan 8.300 nan 0.000 0.474 53 F N 0.181 119.717 119.950 -0.690 0.000 2.134 53 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 53 F C 2.623 177.837 175.800 -0.976 0.000 1.097 53 F CA 0.501 57.899 58.000 -1.003 0.000 1.264 53 F CB -0.844 37.940 39.000 -0.361 0.000 1.001 53 F HN 0.142 nan 8.300 nan 0.000 0.479 54 A N 0.554 123.150 122.820 -0.372 0.000 1.873 54 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 54 A C 2.151 179.403 177.584 -0.553 0.000 1.186 54 A CA 1.112 52.916 52.037 -0.387 0.000 0.616 54 A CB -0.953 18.024 19.000 -0.038 0.000 0.823 54 A HN 0.325 nan 8.150 nan 0.000 0.442 55 L N -1.039 119.919 121.223 -0.442 0.000 1.988 55 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 55 L C 2.891 179.476 176.870 -0.475 0.000 1.071 55 L CA 1.598 56.221 54.840 -0.361 0.000 0.744 55 L CB -0.617 41.293 42.059 -0.247 0.000 0.893 55 L HN 0.453 nan 8.230 nan 0.000 0.433 56 S N -0.099 115.160 115.700 -0.736 0.000 2.400 56 S HA -0.137 4.333 4.470 -0.001 0.000 0.232 56 S C 1.923 176.225 174.600 -0.497 0.000 1.025 56 S CA 1.305 59.085 58.200 -0.701 0.000 0.993 56 S CB -0.395 62.015 63.200 -1.318 0.000 0.808 56 S HN 0.551 nan 8.310 nan 0.000 0.478 57 G N 1.021 109.350 108.800 -0.785 0.000 2.408 57 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.217 57 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.217 57 G C 1.365 175.997 174.900 -0.446 0.000 1.150 57 G CA 0.605 45.244 45.100 -0.767 0.000 0.776 57 G HN 0.517 nan 8.290 nan 0.000 0.542 58 L N 0.214 121.192 121.223 -0.409 0.000 2.156 58 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 58 L C 2.485 179.328 176.870 -0.046 0.000 1.095 58 L CA 0.968 55.767 54.840 -0.067 0.000 0.770 58 L CB -0.221 41.813 42.059 -0.040 0.000 0.914 58 L HN 0.145 nan 8.230 nan 0.000 0.439 59 D N 0.268 120.600 120.400 -0.113 0.000 2.097 59 D HA -0.245 4.394 4.640 -0.001 0.000 0.195 59 D C 2.139 178.423 176.300 -0.027 0.000 0.989 59 D CA 1.383 55.344 54.000 -0.065 0.000 0.827 59 D CB 0.093 40.837 40.800 -0.094 0.000 0.966 59 D HN 0.018 nan 8.370 nan 0.000 0.456 60 M N -0.341 119.236 119.600 -0.039 0.000 2.279 60 M HA 0.034 4.513 4.480 -0.001 0.000 0.264 60 M C 1.542 177.868 176.300 0.043 0.000 1.062 60 M CA 1.069 56.361 55.300 -0.013 0.000 1.099 60 M CB -0.025 32.545 32.600 -0.049 0.000 1.394 60 M HN 0.078 nan 8.290 nan 0.000 0.426 61 L N -1.315 119.963 121.223 0.091 0.000 2.607 61 L HA 0.097 4.436 4.340 -0.001 0.000 0.228 61 L C 0.148 177.080 176.870 0.104 0.000 1.123 61 L CA -0.211 54.721 54.840 0.153 0.000 0.890 61 L CB -0.333 41.869 42.059 0.239 0.000 1.103 61 L HN 0.214 nan 8.230 nan 0.000 0.468 62 D N 0.895 121.332 120.400 0.061 0.000 2.828 62 D HA -0.185 4.454 4.640 -0.001 0.000 0.241 62 D C 0.130 176.458 176.300 0.046 0.000 1.142 62 D CA 0.639 54.665 54.000 0.043 0.000 0.755 62 D CB -0.778 40.049 40.800 0.044 0.000 1.014 62 D HN 0.238 nan 8.370 nan 0.000 0.420 63 S N 0.259 115.984 115.700 0.043 0.000 3.073 63 S HA 0.177 4.647 4.470 -0.001 0.000 0.252 63 S C 1.620 176.236 174.600 0.026 0.000 0.953 63 S CA -0.568 57.657 58.200 0.043 0.000 1.105 63 S CB 0.201 63.443 63.200 0.070 0.000 1.070 63 S HN 0.384 nan 8.310 nan 0.000 0.574 64 L N 2.231 123.460 121.223 0.010 0.000 2.353 64 L HA -0.139 4.201 4.340 -0.001 0.000 0.220 64 L C 2.311 179.183 176.870 0.004 0.000 1.133 64 L CA 1.322 56.160 54.840 -0.003 0.000 0.798 64 L CB -0.307 41.745 42.059 -0.012 0.000 0.922 64 L HN 0.512 nan 8.230 nan 0.000 0.445 65 D N 0.123 120.529 120.400 0.010 0.000 2.264 65 D HA -0.141 4.498 4.640 -0.001 0.000 0.208 65 D C 1.704 178.008 176.300 0.008 0.000 0.966 65 D CA 1.321 55.326 54.000 0.010 0.000 0.864 65 D CB -0.370 40.437 40.800 0.011 0.000 0.933 65 D HN 0.389 nan 8.370 nan 0.000 0.499 66 V N -0.487 119.433 119.914 0.010 0.000 3.623 66 V HA 0.121 4.241 4.120 -0.001 0.000 0.274 66 V C 0.658 176.752 176.094 -0.001 0.000 1.244 66 V CA 0.110 62.414 62.300 0.007 0.000 1.182 66 V CB -1.286 30.546 31.823 0.015 0.000 0.925 66 V HN 0.213 nan 8.190 nan 0.000 0.462 67 V N -2.502 117.411 119.914 -0.003 0.000 2.971 67 V HA 0.593 4.712 4.120 -0.001 0.000 0.309 67 V C -0.375 175.718 176.094 -0.003 0.000 1.130 67 V CA -0.941 61.353 62.300 -0.010 0.000 0.964 67 V CB 1.910 33.722 31.823 -0.019 0.000 1.029 67 V HN 0.227 nan 8.190 nan 0.000 0.427 68 N N 2.808 121.506 118.700 -0.003 0.000 2.508 68 N HA 0.196 4.935 4.740 -0.001 0.000 0.253 68 N C 0.956 176.482 175.510 0.027 0.000 1.145 68 N CA 0.167 53.224 53.050 0.012 0.000 0.973 68 N CB 0.642 39.136 38.487 0.011 0.000 1.305 68 N HN 0.838 nan 8.380 nan 0.000 0.506 69 K N 1.314 121.732 120.400 0.030 0.000 2.127 69 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 69 K C 0.738 177.382 176.600 0.073 0.000 1.047 69 K CA 1.484 57.797 56.287 0.044 0.000 0.927 69 K CB 0.238 32.762 32.500 0.040 0.000 0.716 69 K HN 0.527 nan 8.250 nan 0.000 0.450 70 D N 0.907 121.350 120.400 0.071 0.000 2.097 70 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 70 D C 1.530 177.903 176.300 0.122 0.000 0.984 70 D CA 1.178 55.234 54.000 0.093 0.000 0.826 70 D CB -0.215 40.628 40.800 0.072 0.000 0.973 70 D HN 0.175 nan 8.370 nan 0.000 0.460 71 D N 0.858 121.318 120.400 0.100 0.000 2.097 71 D HA -0.090 4.549 4.640 -0.001 0.000 0.195 71 D C 2.321 178.733 176.300 0.187 0.000 0.989 71 D CA 0.460 54.533 54.000 0.122 0.000 0.827 71 D CB -0.367 40.469 40.800 0.061 0.000 0.966 71 D HN 0.273 nan 8.370 nan 0.000 0.456 72 I N 0.680 121.339 120.570 0.148 0.000 2.226 72 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 72 I C 2.350 178.637 176.117 0.284 0.000 1.100 72 I CA 0.720 62.145 61.300 0.208 0.000 1.374 72 I CB -0.195 37.871 38.000 0.111 0.000 1.057 72 I HN -0.018 nan 8.210 nan 0.000 0.413 73 I N 0.512 121.210 120.570 0.213 0.000 2.361 73 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 73 I C 2.482 178.792 176.117 0.322 0.000 1.133 73 I CA 1.143 62.579 61.300 0.226 0.000 1.413 73 I CB -0.373 37.762 38.000 0.225 0.000 1.073 73 I HN 0.264 nan 8.210 nan 0.000 0.424 74 E N -0.118 120.275 120.200 0.322 0.000 2.072 74 E HA -0.235 4.115 4.350 -0.001 0.000 0.190 74 E C 1.714 178.519 176.600 0.342 0.000 0.982 74 E CA 1.029 57.632 56.400 0.339 0.000 0.803 74 E CB -0.432 29.475 29.700 0.345 0.000 0.755 74 E HN 0.594 nan 8.360 nan 0.000 0.453 75 W N 1.978 123.413 121.300 0.225 0.000 2.335 75 W HA -0.138 4.522 4.660 -0.001 0.000 0.311 75 W C 1.991 178.564 176.519 0.090 0.000 1.213 75 W CA 1.470 58.941 57.345 0.210 0.000 1.274 75 W CB -0.486 29.077 29.460 0.173 0.000 1.148 75 W HN -0.069 nan 8.180 nan 0.000 0.498 76 I N -0.571 120.018 120.570 0.032 0.000 2.127 76 I HA -0.387 3.782 4.170 -0.001 0.000 0.241 76 I C 2.179 178.194 176.117 -0.169 0.000 1.075 76 I CA 1.633 62.800 61.300 -0.222 0.000 1.334 76 I CB -0.955 36.977 38.000 -0.114 0.000 1.040 76 I HN -0.059 nan 8.210 nan 0.000 0.405 77 Y N 1.114 121.396 120.300 -0.029 0.000 2.403 77 Y HA -0.220 4.330 4.550 -0.001 0.000 0.291 77 Y C 2.925 178.656 175.900 -0.283 0.000 1.143 77 Y CA 1.445 59.497 58.100 -0.079 0.000 1.257 77 Y CB -0.570 37.861 38.460 -0.049 0.000 0.984 77 Y HN 0.284 nan 8.280 nan 0.000 0.550 78 S N -1.002 114.537 115.700 -0.268 0.000 2.515 78 S HA -0.062 4.407 4.470 -0.001 0.000 0.231 78 S C 1.515 175.853 174.600 -0.437 0.000 0.987 78 S CA 0.631 58.515 58.200 -0.526 0.000 0.936 78 S CB -0.609 62.016 63.200 -0.958 0.000 0.766 78 S HN 0.492 nan 8.310 nan 0.000 0.528 79 L N 0.527 121.506 121.223 -0.407 0.000 2.592 79 L HA 0.280 4.620 4.340 -0.001 0.000 0.227 79 L C 1.300 177.912 176.870 -0.430 0.000 1.127 79 L CA -0.014 54.609 54.840 -0.362 0.000 0.884 79 L CB -0.149 41.700 42.059 -0.351 0.000 1.065 79 L HN 0.410 nan 8.230 nan 0.000 0.457 80 Q N 1.250 120.663 119.800 -0.645 0.000 2.304 80 Q HA 0.193 4.532 4.340 -0.001 0.000 0.260 80 Q C -0.699 174.967 176.000 -0.556 0.000 0.965 80 Q CA -0.274 54.901 55.803 -1.045 0.000 0.898 80 Q CB 1.526 29.596 28.738 -1.114 0.000 1.196 80 Q HN -0.024 nan 8.270 nan 0.000 0.402 81 V N 6.890 126.521 119.914 -0.472 0.000 2.338 81 V HA 0.164 4.284 4.120 -0.001 0.000 0.255 81 V C 0.221 176.170 176.094 -0.241 0.000 1.082 81 V CA -0.128 62.005 62.300 -0.279 0.000 0.951 81 V CB 0.012 31.716 31.823 -0.197 0.000 1.102 81 V HN 0.717 nan 8.190 nan 0.000 0.489 82 L N 7.018 128.115 121.223 -0.209 0.000 2.421 82 L HA 0.451 4.790 4.340 -0.001 0.000 0.263 82 L C -2.146 174.654 176.870 -0.117 0.000 1.122 82 L CA -1.827 52.917 54.840 -0.160 0.000 0.804 82 L CB 1.055 43.024 42.059 -0.149 0.000 1.150 82 L HN 0.364 nan 8.230 nan 0.000 0.457 83 P HA 0.096 nan 4.420 nan 0.000 0.271 83 P C -0.467 176.790 177.300 -0.070 0.000 1.216 83 P CA -0.417 62.637 63.100 -0.077 0.000 0.776 83 P CB 0.659 32.319 31.700 -0.067 0.000 0.881 84 T N -1.456 113.062 114.554 -0.061 0.000 2.732 84 T HA 0.308 4.657 4.350 -0.001 0.000 0.287 84 T C 1.652 176.323 174.700 -0.048 0.000 0.993 84 T CA 0.204 62.273 62.100 -0.053 0.000 0.966 84 T CB -0.229 68.611 68.868 -0.046 0.000 1.047 84 T HN 0.380 nan 8.240 nan 0.000 0.527 85 E N 1.174 121.349 120.200 -0.043 0.000 2.021 85 E HA -0.252 4.097 4.350 -0.001 0.000 0.200 85 E C 1.662 178.240 176.600 -0.037 0.000 1.015 85 E CA 1.999 58.376 56.400 -0.039 0.000 0.824 85 E CB -1.611 28.069 29.700 -0.034 0.000 0.762 85 E HN 0.969 nan 8.360 nan 0.000 0.454 86 D N -0.153 120.226 120.400 -0.035 0.000 2.378 86 D HA -0.132 4.507 4.640 -0.001 0.000 0.222 86 D C 0.507 176.786 176.300 -0.035 0.000 0.980 86 D CA 0.679 54.659 54.000 -0.033 0.000 0.907 86 D CB -0.527 40.254 40.800 -0.032 0.000 0.899 86 D HN 0.573 nan 8.370 nan 0.000 0.527 87 R N -0.358 120.118 120.500 -0.040 0.000 3.525 87 R HA -0.165 4.174 4.340 -0.001 0.000 0.276 87 R C 0.797 177.074 176.300 -0.039 0.000 1.116 87 R CA 0.856 56.931 56.100 -0.042 0.000 0.745 87 R CB -3.027 27.249 30.300 -0.040 0.000 1.185 87 R HN 0.458 nan 8.270 nan 0.000 0.454 88 S N 0.100 115.777 115.700 -0.039 0.000 2.593 88 S HA -0.042 4.428 4.470 -0.001 0.000 0.217 88 S C 1.050 175.626 174.600 -0.041 0.000 0.966 88 S CA 0.382 58.559 58.200 -0.038 0.000 0.914 88 S CB 0.067 63.245 63.200 -0.037 0.000 0.776 88 S HN 0.551 nan 8.310 nan 0.000 0.523 89 N N 1.188 119.861 118.700 -0.045 0.000 2.328 89 N HA 0.219 4.958 4.740 -0.001 0.000 0.247 89 N C 0.820 176.301 175.510 -0.048 0.000 1.165 89 N CA -0.390 52.631 53.050 -0.048 0.000 0.873 89 N CB -0.465 37.991 38.487 -0.052 0.000 1.125 89 N HN 0.332 nan 8.380 nan 0.000 0.513 90 L N 0.098 121.295 121.223 -0.044 0.000 2.046 90 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 90 L C 0.854 177.701 176.870 -0.037 0.000 1.077 90 L CA 1.325 56.140 54.840 -0.042 0.000 0.747 90 L CB -0.198 41.839 42.059 -0.037 0.000 0.896 90 L HN 0.090 nan 8.230 nan 0.000 0.432 91 D N -0.053 120.327 120.400 -0.033 0.000 2.403 91 D HA -0.100 4.540 4.640 -0.001 0.000 0.227 91 D C 1.542 177.824 176.300 -0.029 0.000 0.995 91 D CA 0.800 54.784 54.000 -0.027 0.000 0.928 91 D CB 0.050 40.835 40.800 -0.025 0.000 0.887 91 D HN 0.351 nan 8.370 nan 0.000 0.529 92 R N -0.833 119.644 120.500 -0.038 0.000 2.535 92 R HA 0.200 4.540 4.340 -0.001 0.000 0.323 92 R C 0.029 176.298 176.300 -0.051 0.000 0.979 92 R CA -0.222 55.854 56.100 -0.041 0.000 1.120 92 R CB 0.562 30.835 30.300 -0.043 0.000 1.306 92 R HN 0.045 nan 8.270 nan 0.000 0.540 93 C N 0.737 120.004 119.300 -0.054 0.000 2.534 93 C HA 0.768 5.227 4.460 -0.001 0.000 0.385 93 C C 1.378 176.339 174.990 -0.047 0.000 1.264 93 C CA 0.151 59.126 59.018 -0.072 0.000 2.342 93 C CB 0.914 28.608 27.740 -0.077 0.000 2.564 93 C HN 0.769 nan 8.230 nan 0.000 0.603 94 G N 0.743 109.500 108.800 -0.071 0.000 2.470 94 G HA2 0.310 4.270 3.960 -0.001 0.000 0.145 94 G HA3 0.310 4.270 3.960 -0.001 0.000 0.145 94 G C -1.624 173.263 174.900 -0.022 0.000 1.223 94 G CA -0.453 44.681 45.100 0.057 0.000 1.058 94 G HN 0.418 nan 8.290 nan 0.000 0.469 95 F N 1.089 120.987 119.950 -0.087 0.000 2.593 95 F HA 0.790 5.317 4.527 -0.001 0.000 0.320 95 F C 0.820 176.569 175.800 -0.084 0.000 1.060 95 F CA -0.743 57.188 58.000 -0.115 0.000 0.940 95 F CB 2.086 40.993 39.000 -0.156 0.000 1.268 95 F HN 0.393 nan 8.300 nan 0.000 0.475 96 R N -0.139 120.386 120.500 0.042 0.000 2.596 96 R HA 0.506 4.845 4.340 -0.001 0.000 0.267 96 R C 0.948 177.265 176.300 0.029 0.000 1.026 96 R CA -0.391 55.726 56.100 0.028 0.000 1.087 96 R CB 0.743 31.009 30.300 -0.056 0.000 1.132 96 R HN 0.894 nan 8.270 nan 0.000 0.531 97 G N -0.116 108.726 108.800 0.070 0.000 2.464 97 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.217 97 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.217 97 G C 0.319 175.253 174.900 0.056 0.000 1.138 97 G CA 0.895 46.004 45.100 0.015 0.000 0.793 97 G HN 0.625 nan 8.290 nan 0.000 0.539 98 S N -1.885 113.900 115.700 0.142 0.000 2.714 98 S HA 0.358 4.828 4.470 -0.001 0.000 0.280 98 S C 0.405 175.084 174.600 0.131 0.000 1.200 98 S CA 0.505 58.808 58.200 0.172 0.000 0.900 98 S CB 0.773 64.144 63.200 0.285 0.000 1.235 98 S HN 0.491 nan 8.310 nan 0.000 0.512 99 S N 0.176 115.964 115.700 0.147 0.000 2.614 99 S HA 0.126 4.596 4.470 -0.001 0.000 0.230 99 S C 1.325 175.929 174.600 0.007 0.000 0.952 99 S CA 0.167 58.388 58.200 0.035 0.000 0.949 99 S CB -1.309 61.956 63.200 0.107 0.000 0.786 99 S HN 0.996 nan 8.310 nan 0.000 0.478 100 Y N 0.801 121.121 120.300 0.034 0.000 2.446 100 Y HA 0.033 4.583 4.550 -0.001 0.000 0.287 100 Y C 1.447 177.360 175.900 0.021 0.000 1.159 100 Y CA 0.408 58.528 58.100 0.033 0.000 1.297 100 Y CB -0.710 37.766 38.460 0.026 0.000 0.974 100 Y HN 0.304 nan 8.280 nan 0.000 0.557 101 L N 0.440 121.270 121.223 -0.655 0.000 2.395 101 L HA 0.151 4.490 4.340 -0.001 0.000 0.218 101 L C 1.735 178.528 176.870 -0.129 0.000 1.130 101 L CA 1.022 55.601 54.840 -0.435 0.000 0.826 101 L CB -0.677 41.016 42.059 -0.612 0.000 0.941 101 L HN 0.672 nan 8.230 nan 0.000 0.451 102 G N 0.946 109.695 108.800 -0.086 0.000 2.142 102 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.225 102 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.225 102 G C 0.147 175.058 174.900 0.018 0.000 1.015 102 G CA -0.316 44.787 45.100 0.005 0.000 0.716 102 G HN 0.256 nan 8.290 nan 0.000 0.508 103 I N 2.301 122.854 120.570 -0.028 0.000 2.474 103 I HA 0.224 4.394 4.170 -0.001 0.000 0.287 103 I C -0.926 175.201 176.117 0.016 0.000 1.048 103 I CA -1.840 59.455 61.300 -0.009 0.000 1.383 103 I CB 0.849 38.804 38.000 -0.076 0.000 1.412 103 I HN 0.019 nan 8.210 nan 0.000 0.531 104 P HA -0.090 nan 4.420 nan 0.000 0.262 104 P C -0.390 176.965 177.300 0.091 0.000 1.199 104 P CA -0.044 63.099 63.100 0.073 0.000 0.763 104 P CB 0.180 31.912 31.700 0.054 0.000 0.790 105 F N 4.124 124.075 119.950 0.001 0.000 2.512 105 F HA -0.074 4.453 4.527 -0.001 0.000 0.406 105 F C 0.473 176.271 175.800 -0.003 0.000 0.990 105 F CA 0.812 58.816 58.000 0.006 0.000 1.137 105 F CB -0.042 38.979 39.000 0.035 0.000 0.960 105 F HN 0.356 nan 8.300 nan 0.000 0.533 106 N N 7.980 126.406 118.700 -0.457 0.000 2.621 106 N HA 0.289 5.029 4.740 -0.001 0.000 0.271 106 N C -2.901 172.353 175.510 -0.426 0.000 1.181 106 N CA -2.030 50.840 53.050 -0.299 0.000 0.805 106 N CB 1.340 39.737 38.487 -0.150 0.000 1.351 106 N HN 0.158 nan 8.380 nan 0.000 0.539 107 P HA 0.056 nan 4.420 nan 0.000 0.235 107 P C -0.631 176.573 177.300 -0.159 0.000 1.670 107 P CA 0.204 63.156 63.100 -0.246 0.000 1.017 107 P CB -0.626 31.033 31.700 -0.068 0.000 1.945 108 S N -0.825 114.773 115.700 -0.170 0.000 3.521 108 S HA -0.243 4.227 4.470 -0.001 0.000 0.362 108 S C 1.480 175.979 174.600 -0.170 0.000 1.044 108 S CA 1.683 59.786 58.200 -0.161 0.000 1.091 108 S CB -1.660 61.463 63.200 -0.129 0.000 0.908 108 S HN 0.724 nan 8.310 nan 0.000 0.473 109 K N 0.252 120.572 120.400 -0.134 0.000 2.190 109 K HA 0.184 4.504 4.320 -0.001 0.000 0.202 109 K C 0.568 177.118 176.600 -0.083 0.000 1.045 109 K CA 1.105 57.331 56.287 -0.101 0.000 0.976 109 K CB -0.099 32.363 32.500 -0.063 0.000 0.849 109 K HN 0.594 nan 8.250 nan 0.000 0.468 110 N N 0.606 119.260 118.700 -0.077 0.000 2.502 110 N HA 0.387 5.126 4.740 -0.001 0.000 0.280 110 N C -2.666 172.799 175.510 -0.075 0.000 1.223 110 N CA -1.811 51.200 53.050 -0.064 0.000 0.966 110 N CB 0.912 39.371 38.487 -0.047 0.000 1.203 110 N HN 0.137 nan 8.380 nan 0.000 0.565 111 P HA 0.100 nan 4.420 nan 0.000 0.273 111 P C 0.061 177.318 177.300 -0.072 0.000 1.250 111 P CA -0.230 62.829 63.100 -0.067 0.000 0.793 111 P CB 0.192 31.859 31.700 -0.055 0.000 1.011 112 G N 0.356 109.110 108.800 -0.077 0.000 2.361 112 G HA2 0.346 4.305 3.960 -0.001 0.000 0.260 112 G HA3 0.346 4.305 3.960 -0.001 0.000 0.260 112 G C 0.233 175.099 174.900 -0.057 0.000 1.261 112 G CA -0.229 44.824 45.100 -0.079 0.000 0.897 112 G HN 0.611 nan 8.290 nan 0.000 0.499 113 T N 0.497 115.021 114.554 -0.050 0.000 2.723 113 T HA 0.590 4.940 4.350 -0.001 0.000 0.297 113 T C 0.749 175.445 174.700 -0.007 0.000 0.925 113 T CA -0.102 61.982 62.100 -0.026 0.000 1.030 113 T CB 1.153 70.011 68.868 -0.017 0.000 0.905 113 T HN 1.021 nan 8.240 nan 0.000 0.502 114 A N 3.352 126.166 122.820 -0.010 0.000 2.586 114 A HA 0.315 4.634 4.320 -0.001 0.000 0.231 114 A C 0.378 177.997 177.584 0.058 0.000 1.055 114 A CA 0.110 52.148 52.037 0.001 0.000 0.756 114 A CB -0.184 18.801 19.000 -0.024 0.000 0.988 114 A HN 1.108 nan 8.150 nan 0.000 0.509 115 H N 3.354 122.384 119.070 -0.066 0.000 3.163 115 H HA 0.222 4.778 4.556 -0.001 0.000 0.322 115 H C -2.345 172.927 175.328 -0.093 0.000 1.047 115 H CA -0.900 55.116 56.048 -0.054 0.000 1.418 115 H CB 1.798 31.536 29.762 -0.040 0.000 2.016 115 H HN 0.440 nan 8.280 nan 0.000 0.454 116 P HA -0.143 nan 4.420 nan 0.000 0.219 116 P C 0.123 177.163 177.300 -0.434 0.000 1.144 116 P CA 1.393 64.343 63.100 -0.250 0.000 0.806 116 P CB 0.244 31.716 31.700 -0.379 0.000 0.771 117 Y N -1.509 119.007 120.300 0.361 0.000 2.675 117 Y HA 0.309 4.858 4.550 -0.001 0.000 0.248 117 Y C 0.283 176.131 175.900 -0.085 0.000 1.161 117 Y CA -1.064 57.108 58.100 0.120 0.000 1.203 117 Y CB 0.096 38.643 38.460 0.144 0.000 1.262 117 Y HN -0.111 nan 8.280 nan 0.000 0.544 118 D N 1.529 121.872 120.400 -0.095 0.000 2.280 118 D HA 0.498 5.137 4.640 -0.001 0.000 0.243 118 D C -0.310 175.929 176.300 -0.102 0.000 1.129 118 D CA 0.182 54.044 54.000 -0.230 0.000 0.848 118 D CB 0.758 41.343 40.800 -0.360 0.000 1.107 118 D HN 0.144 nan 8.370 nan 0.000 0.471 119 S N 1.422 117.078 115.700 -0.075 0.000 2.595 119 S HA 0.696 5.166 4.470 -0.001 0.000 0.270 119 S C 0.157 174.746 174.600 -0.019 0.000 1.145 119 S CA -0.909 57.263 58.200 -0.046 0.000 0.825 119 S CB 0.737 63.925 63.200 -0.020 0.000 1.107 119 S HN 0.479 nan 8.310 nan 0.000 0.461 120 G N 0.182 108.972 108.800 -0.018 0.000 2.634 120 G HA2 0.458 4.418 3.960 -0.001 0.000 0.255 120 G HA3 0.458 4.418 3.960 -0.001 0.000 0.255 120 G C -0.666 174.272 174.900 0.064 0.000 1.205 120 G CA -0.248 44.868 45.100 0.026 0.000 0.884 120 G HN 0.871 nan 8.290 nan 0.000 0.549 121 H N 1.022 120.084 119.070 -0.013 0.000 2.658 121 H HA 0.212 4.768 4.556 -0.001 0.000 0.337 121 H C 1.124 176.409 175.328 -0.072 0.000 1.009 121 H CA -0.698 55.316 56.048 -0.057 0.000 1.231 121 H CB 1.699 31.441 29.762 -0.033 0.000 1.508 121 H HN 0.394 nan 8.280 nan 0.000 0.517 122 I N 4.061 124.440 120.570 -0.318 0.000 2.229 122 I HA -0.352 3.818 4.170 -0.001 0.000 0.250 122 I C 1.930 178.052 176.117 0.009 0.000 1.096 122 I CA 1.940 63.124 61.300 -0.194 0.000 1.358 122 I CB -0.029 37.770 38.000 -0.334 0.000 1.047 122 I HN 0.704 nan 8.210 nan 0.000 0.422 123 A N -0.174 122.758 122.820 0.186 0.000 2.014 123 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 123 A C 2.121 179.810 177.584 0.175 0.000 1.163 123 A CA 1.142 53.382 52.037 0.338 0.000 0.652 123 A CB -0.276 19.014 19.000 0.482 0.000 0.808 123 A HN 0.423 nan 8.150 nan 0.000 0.449 124 M N -0.709 118.993 119.600 0.171 0.000 2.287 124 M HA -0.015 4.465 4.480 -0.001 0.000 0.266 124 M C 2.047 178.287 176.300 -0.100 0.000 1.079 124 M CA 1.632 56.932 55.300 -0.000 0.000 1.146 124 M CB -1.968 30.669 32.600 0.061 0.000 1.374 124 M HN 0.339 nan 8.290 nan 0.000 0.435 125 T N 0.570 115.118 114.554 -0.010 0.000 2.746 125 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 125 T C 1.699 176.257 174.700 -0.236 0.000 1.039 125 T CA 1.529 63.572 62.100 -0.095 0.000 1.142 125 T CB -0.536 68.359 68.868 0.046 0.000 0.866 125 T HN 0.341 nan 8.240 nan 0.000 0.444 126 Y N 3.182 123.347 120.300 -0.225 0.000 2.049 126 Y HA -0.239 4.310 4.550 -0.001 0.000 0.277 126 Y C 2.711 178.404 175.900 -0.344 0.000 1.143 126 Y CA 2.020 59.962 58.100 -0.263 0.000 1.115 126 Y CB -1.365 36.967 38.460 -0.214 0.000 0.975 126 Y HN 0.312 nan 8.280 nan 0.000 0.487 127 T N -1.840 112.111 114.554 -1.005 0.000 2.881 127 T HA -0.055 4.294 4.350 -0.001 0.000 0.270 127 T C 2.164 176.483 174.700 -0.635 0.000 1.068 127 T CA 1.118 62.556 62.100 -1.103 0.000 1.131 127 T CB -1.366 67.005 68.868 -0.827 0.000 0.871 127 T HN 0.471 nan 8.240 nan 0.000 0.479 128 G N 2.014 110.449 108.800 -0.607 0.000 2.464 128 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.214 128 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.214 128 G C 1.469 175.949 174.900 -0.701 0.000 1.218 128 G CA 0.709 45.366 45.100 -0.739 0.000 0.794 128 G HN 0.506 nan 8.290 nan 0.000 0.542 129 L N 0.605 121.402 121.223 -0.710 0.000 2.042 129 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 129 L C 3.103 179.826 176.870 -0.244 0.000 1.076 129 L CA 1.366 55.957 54.840 -0.414 0.000 0.749 129 L CB -0.551 41.351 42.059 -0.262 0.000 0.893 129 L HN 0.335 nan 8.230 nan 0.000 0.432 130 S N -0.901 114.633 115.700 -0.276 0.000 2.359 130 S HA -0.247 4.223 4.470 -0.001 0.000 0.224 130 S C 2.195 176.758 174.600 -0.060 0.000 1.035 130 S CA 1.730 59.837 58.200 -0.155 0.000 1.018 130 S CB -0.353 62.615 63.200 -0.387 0.000 0.876 130 S HN 0.508 nan 8.310 nan 0.000 0.448 131 C N 0.998 120.234 119.300 -0.106 0.000 2.429 131 C HA 0.025 4.485 4.460 -0.001 0.000 0.277 131 C C 2.538 177.485 174.990 -0.072 0.000 1.262 131 C CA 0.714 59.701 59.018 -0.052 0.000 1.733 131 C CB -1.578 26.122 27.740 -0.067 0.000 2.010 131 C HN 0.593 nan 8.230 nan 0.000 0.483 132 L N 0.321 121.462 121.223 -0.136 0.000 2.012 132 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 132 L C 2.387 179.246 176.870 -0.019 0.000 1.073 132 L CA 1.705 56.486 54.840 -0.099 0.000 0.748 132 L CB -0.571 41.381 42.059 -0.178 0.000 0.891 132 L HN 0.368 nan 8.230 nan 0.000 0.431 133 I N -0.221 120.340 120.570 -0.016 0.000 2.226 133 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 133 I C 2.429 178.551 176.117 0.009 0.000 1.100 133 I CA 1.493 62.802 61.300 0.013 0.000 1.374 133 I CB -0.274 37.736 38.000 0.016 0.000 1.057 133 I HN 0.196 nan 8.210 nan 0.000 0.413 134 I N 0.543 121.113 120.570 -0.001 0.000 2.335 134 I HA -0.289 3.880 4.170 -0.001 0.000 0.251 134 I C 2.166 178.276 176.117 -0.012 0.000 1.129 134 I CA 1.475 62.767 61.300 -0.012 0.000 1.402 134 I CB -0.247 37.727 38.000 -0.043 0.000 1.069 134 I HN 0.246 nan 8.210 nan 0.000 0.424 135 L N 0.073 121.295 121.223 -0.003 0.000 2.554 135 L HA 0.126 4.466 4.340 -0.001 0.000 0.226 135 L C 1.672 178.561 176.870 0.031 0.000 1.137 135 L CA 0.707 55.555 54.840 0.013 0.000 0.863 135 L CB -0.189 41.886 42.059 0.026 0.000 0.985 135 L HN 0.519 nan 8.230 nan 0.000 0.451 136 G N -0.746 108.074 108.800 0.033 0.000 2.213 136 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.236 136 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.236 136 G C 0.263 175.205 174.900 0.069 0.000 0.991 136 G CA 0.058 45.184 45.100 0.043 0.000 0.629 136 G HN 0.358 nan 8.290 nan 0.000 0.517 137 D N 1.229 121.684 120.400 0.091 0.000 2.390 137 D HA 0.221 4.861 4.640 -0.001 0.000 0.236 137 D C 0.944 177.335 176.300 0.151 0.000 1.189 137 D CA 0.812 54.899 54.000 0.144 0.000 0.887 137 D CB 0.629 41.550 40.800 0.201 0.000 1.198 137 D HN 0.319 nan 8.370 nan 0.000 0.444 138 D N 1.606 122.119 120.400 0.189 0.000 2.368 138 D HA 0.005 4.644 4.640 -0.001 0.000 0.218 138 D C 1.125 177.624 176.300 0.331 0.000 1.112 138 D CA -0.342 53.796 54.000 0.231 0.000 0.834 138 D CB -0.146 40.778 40.800 0.207 0.000 0.953 138 D HN 0.262 nan 8.370 nan 0.000 0.505 139 L N 0.460 121.870 121.223 0.311 0.000 4.429 139 L HA -0.296 4.044 4.340 -0.001 0.000 0.422 139 L C 1.799 178.797 176.870 0.213 0.000 1.149 139 L CA 1.032 56.063 54.840 0.319 0.000 0.972 139 L CB -2.933 39.338 42.059 0.353 0.000 2.059 139 L HN 0.289 nan 8.230 nan 0.000 0.870 140 S N -1.203 114.597 115.700 0.166 0.000 2.399 140 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 140 S C 1.675 176.265 174.600 -0.017 0.000 1.022 140 S CA 1.245 59.467 58.200 0.037 0.000 0.983 140 S CB -0.212 63.006 63.200 0.029 0.000 0.803 140 S HN 0.646 nan 8.310 nan 0.000 0.480 141 R N 0.770 121.254 120.500 -0.026 0.000 2.320 141 R HA 0.311 4.651 4.340 -0.001 0.000 0.211 141 R C -0.608 175.752 176.300 0.100 0.000 0.931 141 R CA -0.054 55.950 56.100 -0.160 0.000 1.071 141 R CB 0.129 29.977 30.300 -0.753 0.000 1.025 141 R HN 0.256 nan 8.270 nan 0.000 0.495 142 V N 1.859 121.906 119.914 0.222 0.000 2.406 142 V HA 0.015 4.134 4.120 -0.001 0.000 0.272 142 V C 0.253 176.372 176.094 0.042 0.000 1.043 142 V CA -0.637 61.797 62.300 0.223 0.000 0.915 142 V CB 1.343 33.311 31.823 0.241 0.000 0.988 142 V HN 0.116 nan 8.190 nan 0.000 0.466 143 D N 5.087 125.489 120.400 0.004 0.000 2.545 143 D HA 0.059 4.698 4.640 -0.001 0.000 0.227 143 D C 1.337 177.608 176.300 -0.049 0.000 1.150 143 D CA 0.042 54.013 54.000 -0.050 0.000 1.046 143 D CB 0.417 41.176 40.800 -0.067 0.000 1.098 143 D HN 0.525 nan 8.370 nan 0.000 0.502 144 K N 1.342 121.695 120.400 -0.079 0.000 2.059 144 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 144 K C 1.499 178.051 176.600 -0.079 0.000 1.050 144 K CA 1.014 57.245 56.287 -0.093 0.000 0.927 144 K CB 0.226 32.615 32.500 -0.186 0.000 0.714 144 K HN 0.330 nan 8.250 nan 0.000 0.447 145 E N 0.451 120.601 120.200 -0.084 0.000 2.110 145 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 145 E C 2.057 178.626 176.600 -0.050 0.000 0.988 145 E CA 1.171 57.531 56.400 -0.066 0.000 0.804 145 E CB -0.233 29.427 29.700 -0.065 0.000 0.745 145 E HN 0.352 nan 8.360 nan 0.000 0.458 146 A N 0.830 123.619 122.820 -0.052 0.000 1.873 146 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 146 A C 2.659 180.222 177.584 -0.036 0.000 1.186 146 A CA 1.430 53.438 52.037 -0.048 0.000 0.616 146 A CB -0.959 18.005 19.000 -0.061 0.000 0.823 146 A HN 0.344 nan 8.150 nan 0.000 0.442 147 C N -0.612 118.673 119.300 -0.024 0.000 2.413 147 C HA -0.098 4.361 4.460 -0.001 0.000 0.277 147 C C 2.647 177.628 174.990 -0.015 0.000 1.228 147 C CA 1.113 60.131 59.018 -0.001 0.000 1.731 147 C CB -1.568 26.193 27.740 0.035 0.000 2.042 147 C HN 0.628 nan 8.230 nan 0.000 0.468 148 L N 0.987 122.193 121.223 -0.030 0.000 2.131 148 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 148 L C 2.846 179.710 176.870 -0.009 0.000 1.092 148 L CA 1.518 56.341 54.840 -0.030 0.000 0.759 148 L CB -0.788 41.246 42.059 -0.042 0.000 0.903 148 L HN 0.374 nan 8.230 nan 0.000 0.435 149 A N 0.402 123.213 122.820 -0.015 0.000 1.898 149 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 149 A C 2.428 180.009 177.584 -0.004 0.000 1.181 149 A CA 1.676 53.706 52.037 -0.011 0.000 0.620 149 A CB -1.182 17.805 19.000 -0.022 0.000 0.819 149 A HN 0.422 nan 8.150 nan 0.000 0.442 150 G N -0.418 108.376 108.800 -0.009 0.000 2.418 150 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.217 150 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.217 150 G C 1.591 176.500 174.900 0.015 0.000 1.158 150 G CA 0.904 46.000 45.100 -0.007 0.000 0.771 150 G HN 0.403 nan 8.290 nan 0.000 0.545 151 L N -0.135 121.101 121.223 0.023 0.000 1.970 151 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 151 L C 3.237 180.203 176.870 0.160 0.000 1.071 151 L CA 1.429 56.308 54.840 0.066 0.000 0.751 151 L CB -0.282 41.788 42.059 0.019 0.000 0.889 151 L HN 0.195 nan 8.230 nan 0.000 0.432 152 R N -0.606 119.961 120.500 0.111 0.000 2.133 152 R HA -0.230 4.109 4.340 -0.001 0.000 0.247 152 R C 2.180 178.505 176.300 0.042 0.000 1.151 152 R CA 1.480 57.638 56.100 0.095 0.000 0.971 152 R CB -0.523 29.806 30.300 0.048 0.000 0.866 152 R HN 0.475 nan 8.270 nan 0.000 0.447 153 A N 0.786 123.623 122.820 0.028 0.000 2.019 153 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 153 A C 2.050 179.629 177.584 -0.008 0.000 1.164 153 A CA 1.090 53.126 52.037 -0.002 0.000 0.644 153 A CB -0.326 18.671 19.000 -0.007 0.000 0.805 153 A HN 0.207 nan 8.150 nan 0.000 0.449 154 L N -1.023 120.224 121.223 0.041 0.000 2.341 154 L HA 0.005 4.345 4.340 -0.001 0.000 0.214 154 L C 1.518 178.344 176.870 -0.074 0.000 1.115 154 L CA 0.098 54.969 54.840 0.051 0.000 0.820 154 L CB -0.285 41.872 42.059 0.164 0.000 0.944 154 L HN 0.509 nan 8.230 nan 0.000 0.452 155 Q N 1.341 120.960 119.800 -0.303 0.000 2.332 155 Q HA 0.259 4.598 4.340 -0.001 0.000 0.263 155 Q C -0.593 175.148 176.000 -0.433 0.000 0.979 155 Q CA -0.010 55.272 55.803 -0.869 0.000 0.885 155 Q CB 0.847 28.941 28.738 -1.072 0.000 1.218 155 Q HN 0.239 nan 8.270 nan 0.000 0.405 156 L N 2.348 123.325 121.223 -0.409 0.000 2.416 156 L HA 0.314 4.654 4.340 -0.001 0.000 0.263 156 L C 1.766 178.527 176.870 -0.182 0.000 1.065 156 L CA 0.011 54.719 54.840 -0.220 0.000 0.798 156 L CB 0.540 42.502 42.059 -0.162 0.000 1.267 156 L HN 0.887 nan 8.230 nan 0.000 0.467 157 E N 0.625 120.764 120.200 -0.102 0.000 2.160 157 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 157 E C 1.264 177.836 176.600 -0.045 0.000 0.991 157 E CA 1.596 57.956 56.400 -0.066 0.000 0.810 157 E CB -0.785 28.894 29.700 -0.035 0.000 0.742 157 E HN 0.862 nan 8.360 nan 0.000 0.466 158 D N -2.021 118.361 120.400 -0.030 0.000 2.363 158 D HA 0.230 4.870 4.640 -0.001 0.000 0.226 158 D C 1.508 177.844 176.300 0.061 0.000 1.020 158 D CA 1.186 55.215 54.000 0.050 0.000 0.892 158 D CB 0.042 40.922 40.800 0.133 0.000 0.900 158 D HN 0.824 nan 8.370 nan 0.000 0.531 159 G N -0.043 108.701 108.800 -0.093 0.000 2.279 159 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.223 159 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.223 159 G C 0.566 175.268 174.900 -0.329 0.000 1.015 159 G CA 0.381 45.406 45.100 -0.125 0.000 0.621 159 G HN 0.797 nan 8.290 nan 0.000 0.506 160 S N 0.023 115.381 115.700 -0.571 0.000 2.641 160 S HA 0.799 5.268 4.470 -0.001 0.000 0.261 160 S C -0.129 174.219 174.600 -0.421 0.000 1.257 160 S CA -0.166 57.644 58.200 -0.651 0.000 0.983 160 S CB 1.146 63.646 63.200 -1.166 0.000 0.990 160 S HN 0.586 nan 8.310 nan 0.000 0.572 161 F N -1.473 118.395 119.950 -0.138 0.000 2.611 161 F HA 0.604 5.131 4.527 -0.001 0.000 0.324 161 F C 0.320 176.178 175.800 0.096 0.000 1.061 161 F CA -1.086 56.906 58.000 -0.014 0.000 0.954 161 F CB 1.389 40.401 39.000 0.021 0.000 1.301 161 F HN 0.660 nan 8.300 nan 0.000 0.482 162 C N 0.357 119.770 119.300 0.188 0.000 2.345 162 C HA 0.707 5.167 4.460 -0.001 0.000 0.370 162 C C 1.444 176.238 174.990 -0.327 0.000 1.209 162 C CA -0.049 58.998 59.018 0.048 0.000 2.133 162 C CB 1.381 29.115 27.740 -0.009 0.000 2.293 162 C HN 0.968 nan 8.230 nan 0.000 0.544 163 A N 0.337 122.734 122.820 -0.705 0.000 1.997 163 A HA 0.383 4.703 4.320 -0.001 0.000 0.212 163 A C 0.587 177.756 177.584 -0.693 0.000 1.178 163 A CA 1.130 52.454 52.037 -1.188 0.000 0.698 163 A CB -0.158 17.849 19.000 -1.656 0.000 0.842 163 A HN 1.283 nan 8.150 nan 0.000 0.458 164 V N -4.803 114.903 119.914 -0.346 0.000 2.925 164 V HA 0.511 4.631 4.120 -0.001 0.000 0.311 164 V C -2.359 173.691 176.094 -0.074 0.000 1.104 164 V CA -1.627 60.580 62.300 -0.156 0.000 0.954 164 V CB 1.876 33.675 31.823 -0.040 0.000 1.022 164 V HN 0.062 nan 8.190 nan 0.000 0.427 165 P HA -0.111 nan 4.420 nan 0.000 0.219 165 P C 0.912 178.212 177.300 -0.001 0.000 1.146 165 P CA 1.374 64.461 63.100 -0.022 0.000 0.808 165 P CB 0.414 32.102 31.700 -0.019 0.000 0.779 166 E N -0.214 119.998 120.200 0.021 0.000 2.409 166 E HA 0.233 4.582 4.350 -0.001 0.000 0.198 166 E C 1.072 177.698 176.600 0.042 0.000 1.024 166 E CA 0.810 57.239 56.400 0.049 0.000 0.861 166 E CB -0.653 29.105 29.700 0.097 0.000 0.788 166 E HN 0.366 nan 8.360 nan 0.000 0.521 167 G N -0.394 108.419 108.800 0.022 0.000 2.674 167 G HA2 0.209 4.168 3.960 -0.001 0.000 0.686 167 G HA3 0.209 4.168 3.960 -0.001 0.000 0.686 167 G C -0.297 174.625 174.900 0.036 0.000 1.195 167 G CA -0.473 44.642 45.100 0.025 0.000 0.776 167 G HN 0.617 nan 8.290 nan 0.000 0.654 168 S N -0.326 115.402 115.700 0.047 0.000 2.669 168 S HA 0.738 5.207 4.470 -0.001 0.000 0.266 168 S C -0.415 174.257 174.600 0.120 0.000 1.149 168 S CA 0.129 58.379 58.200 0.084 0.000 0.842 168 S CB 1.416 64.658 63.200 0.069 0.000 1.160 168 S HN 2.073 nan 8.310 nan 0.000 0.487 169 E N 1.334 121.640 120.200 0.176 0.000 2.392 169 E HA 0.309 4.658 4.350 -0.001 0.000 0.256 169 E C -0.827 175.922 176.600 0.248 0.000 1.145 169 E CA -0.430 56.072 56.400 0.169 0.000 0.929 169 E CB 0.133 29.921 29.700 0.146 0.000 0.998 169 E HN 0.759 nan 8.360 nan 0.000 0.442 170 N N 0.638 119.435 118.700 0.162 0.000 2.249 170 N HA 0.386 5.126 4.740 -0.001 0.000 0.296 170 N C -1.401 174.140 175.510 0.051 0.000 1.051 170 N CA -0.527 52.623 53.050 0.166 0.000 0.815 170 N CB 2.092 40.628 38.487 0.081 0.000 1.487 170 N HN 0.623 nan 8.380 nan 0.000 0.475 171 D N -0.135 120.250 120.400 -0.025 0.000 2.792 171 D HA 0.114 4.754 4.640 -0.001 0.000 0.335 171 D C 0.605 176.882 176.300 -0.038 0.000 1.353 171 D CA -0.661 53.325 54.000 -0.023 0.000 0.839 171 D CB 0.426 41.182 40.800 -0.072 0.000 1.396 171 D HN 0.214 nan 8.370 nan 0.000 0.479 172 M N 0.044 119.704 119.600 0.100 0.000 2.195 172 M HA 0.018 4.498 4.480 -0.001 0.000 0.260 172 M C 1.815 178.121 176.300 0.009 0.000 1.066 172 M CA 1.778 57.151 55.300 0.121 0.000 1.089 172 M CB -0.371 32.292 32.600 0.104 0.000 1.377 172 M HN 0.456 nan 8.290 nan 0.000 0.411 173 R N -1.330 119.065 120.500 -0.175 0.000 2.096 173 R HA -0.169 4.170 4.340 -0.001 0.000 0.240 173 R C 2.027 178.324 176.300 -0.005 0.000 1.139 173 R CA 2.043 58.029 56.100 -0.190 0.000 0.952 173 R CB -0.669 29.332 30.300 -0.497 0.000 0.854 173 R HN 0.435 nan 8.270 nan 0.000 0.436 174 F N -0.508 119.488 119.950 0.078 0.000 2.615 174 F HA -0.055 4.471 4.527 -0.001 0.000 0.297 174 F C 2.189 177.929 175.800 -0.099 0.000 1.124 174 F CA -0.204 57.801 58.000 0.007 0.000 1.451 174 F CB 0.082 39.103 39.000 0.035 0.000 1.103 174 F HN -0.173 nan 8.300 nan 0.000 0.569 175 V N -0.428 119.574 119.914 0.147 0.000 2.453 175 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 175 V C 2.004 178.093 176.094 -0.008 0.000 1.048 175 V CA 1.659 64.008 62.300 0.082 0.000 1.049 175 V CB -0.708 31.241 31.823 0.211 0.000 0.672 175 V HN 0.402 nan 8.190 nan 0.000 0.457 176 Y N -0.034 120.235 120.300 -0.052 0.000 2.293 176 Y HA -0.219 4.330 4.550 -0.001 0.000 0.291 176 Y C 2.456 178.229 175.900 -0.211 0.000 1.137 176 Y CA 1.485 59.528 58.100 -0.094 0.000 1.202 176 Y CB -0.585 37.855 38.460 -0.033 0.000 0.990 176 Y HN 0.234 nan 8.280 nan 0.000 0.537 177 C N 0.261 119.387 119.300 -0.289 0.000 2.453 177 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 177 C C 3.074 177.789 174.990 -0.457 0.000 1.262 177 C CA 1.214 59.976 59.018 -0.427 0.000 1.718 177 C CB -1.654 26.054 27.740 -0.054 0.000 2.031 177 C HN 0.732 nan 8.230 nan 0.000 0.480 178 A N 0.364 122.878 122.820 -0.510 0.000 1.877 178 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 178 A C 2.262 179.586 177.584 -0.433 0.000 1.186 178 A CA 2.371 54.029 52.037 -0.630 0.000 0.620 178 A CB -0.866 17.295 19.000 -1.398 0.000 0.822 178 A HN 0.553 nan 8.150 nan 0.000 0.443 179 S N -0.849 114.657 115.700 -0.324 0.000 2.353 179 S HA -0.225 4.245 4.470 -0.001 0.000 0.222 179 S C 1.973 176.392 174.600 -0.302 0.000 1.035 179 S CA 1.527 59.651 58.200 -0.127 0.000 1.025 179 S CB -0.775 62.444 63.200 0.032 0.000 0.902 179 S HN 0.717 nan 8.310 nan 0.000 0.440 180 C N 1.239 120.243 119.300 -0.493 0.000 2.413 180 C HA -0.024 4.435 4.460 -0.001 0.000 0.277 180 C C 2.443 177.307 174.990 -0.210 0.000 1.265 180 C CA 0.330 59.102 59.018 -0.411 0.000 1.752 180 C CB -1.417 25.863 27.740 -0.767 0.000 1.998 180 C HN 0.541 nan 8.230 nan 0.000 0.489 181 I N -0.068 120.345 120.570 -0.263 0.000 2.142 181 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 181 I C 2.616 178.562 176.117 -0.285 0.000 1.078 181 I CA 1.536 62.720 61.300 -0.193 0.000 1.343 181 I CB -0.583 37.303 38.000 -0.189 0.000 1.046 181 I HN 0.346 nan 8.210 nan 0.000 0.405 182 C N -0.177 118.822 119.300 -0.501 0.000 2.403 182 C HA -0.242 4.217 4.460 -0.001 0.000 0.277 182 C C 2.800 177.217 174.990 -0.955 0.000 1.248 182 C CA 0.879 59.385 59.018 -0.854 0.000 1.762 182 C CB -1.075 25.831 27.740 -1.391 0.000 2.014 182 C HN 0.515 nan 8.230 nan 0.000 0.486 183 Y N 0.829 120.642 120.300 -0.811 0.000 2.133 183 Y HA -0.156 4.393 4.550 -0.001 0.000 0.287 183 Y C 2.495 178.371 175.900 -0.039 0.000 1.134 183 Y CA 1.760 59.685 58.100 -0.291 0.000 1.133 183 Y CB -0.421 38.026 38.460 -0.022 0.000 0.987 183 Y HN 0.221 nan 8.280 nan 0.000 0.502 184 M N -0.482 119.183 119.600 0.109 0.000 2.117 184 M HA -0.213 4.267 4.480 -0.001 0.000 0.262 184 M C 1.767 178.192 176.300 0.208 0.000 1.065 184 M CA 1.538 56.951 55.300 0.188 0.000 1.114 184 M CB -0.355 32.333 32.600 0.145 0.000 1.361 184 M HN 0.259 nan 8.290 nan 0.000 0.408 185 L N 0.171 121.418 121.223 0.040 0.000 2.599 185 L HA -0.009 4.330 4.340 -0.001 0.000 0.230 185 L C 0.512 177.371 176.870 -0.019 0.000 1.141 185 L CA -0.166 54.724 54.840 0.083 0.000 0.877 185 L CB -0.937 41.091 42.059 -0.052 0.000 1.009 185 L HN 0.451 nan 8.230 nan 0.000 0.447 186 N N 2.040 120.581 118.700 -0.265 0.000 2.707 186 N HA -0.270 4.470 4.740 -0.001 0.000 0.253 186 N C -0.489 174.892 175.510 -0.214 0.000 0.998 186 N CA 0.485 53.271 53.050 -0.441 0.000 0.751 186 N CB -0.970 36.931 38.487 -0.976 0.000 0.920 186 N HN 0.482 nan 8.380 nan 0.000 0.539 187 N N -0.056 118.478 118.700 -0.278 0.000 2.542 187 N HA 0.172 4.912 4.740 -0.001 0.000 0.288 187 N C -0.806 174.550 175.510 -0.257 0.000 1.115 187 N CA -0.512 52.450 53.050 -0.147 0.000 0.924 187 N CB 0.099 38.526 38.487 -0.101 0.000 1.526 187 N HN 0.265 nan 8.380 nan 0.000 0.515 188 W N 2.063 123.367 121.300 0.006 0.000 3.391 188 W HA 0.174 4.833 4.660 -0.001 0.000 0.372 188 W C 1.808 178.344 176.519 0.028 0.000 1.171 188 W CA -0.211 57.148 57.345 0.024 0.000 1.862 188 W CB 0.113 29.592 29.460 0.033 0.000 1.048 188 W HN 0.639 nan 8.180 nan 0.000 0.726 189 S N -1.443 114.336 115.700 0.132 0.000 2.561 189 S HA 0.015 4.484 4.470 -0.001 0.000 0.225 189 S C 1.965 176.614 174.600 0.080 0.000 0.977 189 S CA 0.794 59.053 58.200 0.099 0.000 0.926 189 S CB -0.367 62.863 63.200 0.050 0.000 0.769 189 S HN 0.265 nan 8.310 nan 0.000 0.533 190 G N 1.455 110.287 108.800 0.053 0.000 2.559 190 G HA2 0.272 4.231 3.960 -0.001 0.000 0.216 190 G HA3 0.272 4.231 3.960 -0.001 0.000 0.216 190 G C 0.398 175.390 174.900 0.152 0.000 1.126 190 G CA 0.684 45.812 45.100 0.046 0.000 0.778 190 G HN 0.751 nan 8.290 nan 0.000 0.543 191 M N -2.389 117.342 119.600 0.218 0.000 2.644 191 M HA 0.482 4.962 4.480 -0.001 0.000 0.273 191 M C -2.077 174.360 176.300 0.228 0.000 1.253 191 M CA -1.038 54.451 55.300 0.315 0.000 0.852 191 M CB 2.057 34.962 32.600 0.508 0.000 1.708 191 M HN -0.178 nan 8.290 nan 0.000 0.471 192 D N 2.032 122.530 120.400 0.163 0.000 2.522 192 D HA 0.241 4.880 4.640 -0.001 0.000 0.218 192 D C 0.726 177.095 176.300 0.115 0.000 1.149 192 D CA -0.172 53.886 54.000 0.097 0.000 0.981 192 D CB 0.753 41.570 40.800 0.028 0.000 1.041 192 D HN 0.847 nan 8.370 nan 0.000 0.518 193 M N 2.529 122.211 119.600 0.137 0.000 2.143 193 M HA -0.295 4.185 4.480 -0.001 0.000 0.258 193 M C 2.026 178.352 176.300 0.043 0.000 1.071 193 M CA 1.698 57.058 55.300 0.100 0.000 1.088 193 M CB 0.148 32.763 32.600 0.025 0.000 1.360 193 M HN 0.202 nan 8.290 nan 0.000 0.404 194 K N 0.461 120.875 120.400 0.024 0.000 2.026 194 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 194 K C 1.750 178.360 176.600 0.017 0.000 1.048 194 K CA 2.029 58.318 56.287 0.003 0.000 0.929 194 K CB -0.486 32.013 32.500 -0.001 0.000 0.713 194 K HN 0.627 nan 8.250 nan 0.000 0.439 195 K N -0.323 120.093 120.400 0.027 0.000 2.097 195 K HA 0.037 4.357 4.320 -0.001 0.000 0.205 195 K C 2.440 179.085 176.600 0.074 0.000 1.050 195 K CA 1.146 57.451 56.287 0.031 0.000 0.938 195 K CB -0.374 32.124 32.500 -0.004 0.000 0.718 195 K HN 0.393 nan 8.250 nan 0.000 0.442 196 A N 1.762 124.643 122.820 0.102 0.000 1.877 196 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 196 A C 2.111 179.790 177.584 0.159 0.000 1.186 196 A CA 1.245 53.390 52.037 0.179 0.000 0.620 196 A CB -0.589 18.566 19.000 0.259 0.000 0.822 196 A HN 0.162 nan 8.150 nan 0.000 0.443 197 I N -0.389 120.225 120.570 0.073 0.000 2.264 197 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 197 I C 2.856 178.968 176.117 -0.008 0.000 1.111 197 I CA 1.537 62.836 61.300 -0.001 0.000 1.382 197 I CB -0.284 37.679 38.000 -0.061 0.000 1.060 197 I HN 0.468 nan 8.210 nan 0.000 0.418 198 S N 0.308 116.022 115.700 0.024 0.000 2.356 198 S HA -0.280 4.189 4.470 -0.001 0.000 0.223 198 S C 2.189 176.816 174.600 0.045 0.000 1.032 198 S CA 1.414 59.625 58.200 0.017 0.000 1.005 198 S CB -0.479 62.740 63.200 0.032 0.000 0.867 198 S HN 0.486 nan 8.310 nan 0.000 0.449 199 Y N 1.955 122.254 120.300 -0.001 0.000 2.097 199 Y HA -0.083 4.467 4.550 -0.001 0.000 0.282 199 Y C 2.024 177.936 175.900 0.020 0.000 1.152 199 Y CA 1.981 60.090 58.100 0.014 0.000 1.136 199 Y CB -0.486 37.995 38.460 0.035 0.000 0.975 199 Y HN 0.301 nan 8.280 nan 0.000 0.498 200 I N -0.163 120.481 120.570 0.122 0.000 2.194 200 I HA -0.374 3.796 4.170 -0.001 0.000 0.246 200 I C 2.565 178.689 176.117 0.011 0.000 1.093 200 I CA 1.591 62.928 61.300 0.060 0.000 1.355 200 I CB -0.491 37.562 38.000 0.088 0.000 1.046 200 I HN 0.227 nan 8.210 nan 0.000 0.413 201 R N 0.628 121.107 120.500 -0.035 0.000 2.062 201 R HA -0.090 4.250 4.340 -0.001 0.000 0.231 201 R C 2.380 178.678 176.300 -0.004 0.000 1.136 201 R CA 1.184 57.288 56.100 0.007 0.000 0.948 201 R CB -0.293 29.961 30.300 -0.077 0.000 0.845 201 R HN 0.324 nan 8.270 nan 0.000 0.430 202 R N 0.534 120.981 120.500 -0.089 0.000 2.303 202 R HA -0.074 4.266 4.340 -0.001 0.000 0.225 202 R C 2.042 178.232 176.300 -0.182 0.000 1.114 202 R CA 1.410 57.435 56.100 -0.125 0.000 1.007 202 R CB -0.098 30.113 30.300 -0.148 0.000 0.861 202 R HN 0.258 nan 8.270 nan 0.000 0.471 203 S N -0.388 115.177 115.700 -0.224 0.000 2.548 203 S HA 0.022 4.492 4.470 -0.001 0.000 0.215 203 S C 0.856 175.357 174.600 -0.165 0.000 0.976 203 S CA -0.364 57.694 58.200 -0.236 0.000 0.908 203 S CB 0.037 63.064 63.200 -0.288 0.000 0.781 203 S HN 0.178 nan 8.310 nan 0.000 0.519 204 M N 3.010 122.545 119.600 -0.108 0.000 2.238 204 M HA 0.267 4.746 4.480 -0.001 0.000 0.350 204 M C 0.324 176.527 176.300 -0.162 0.000 1.321 204 M CA 0.017 55.227 55.300 -0.150 0.000 1.097 204 M CB 0.867 33.415 32.600 -0.086 0.000 1.713 204 M HN 0.301 nan 8.290 nan 0.000 0.455 205 S N 3.267 118.813 115.700 -0.257 0.000 2.681 205 S HA 0.210 4.680 4.470 -0.001 0.000 0.270 205 S C 0.700 175.165 174.600 -0.225 0.000 1.209 205 S CA -0.448 57.595 58.200 -0.261 0.000 0.988 205 S CB 0.494 63.435 63.200 -0.431 0.000 1.006 205 S HN 0.749 nan 8.310 nan 0.000 0.558 206 Y N 0.691 120.952 120.300 -0.064 0.000 2.421 206 Y HA 0.078 4.627 4.550 -0.001 0.000 0.292 206 Y C 1.431 177.320 175.900 -0.019 0.000 1.136 206 Y CA 1.246 59.325 58.100 -0.035 0.000 1.255 206 Y CB -0.746 37.703 38.460 -0.017 0.000 0.991 206 Y HN 0.619 nan 8.280 nan 0.000 0.552 207 D N -1.066 118.926 120.400 -0.679 0.000 2.328 207 D HA -0.034 4.606 4.640 -0.001 0.000 0.221 207 D C 0.135 176.347 176.300 -0.147 0.000 1.072 207 D CA 0.356 54.174 54.000 -0.304 0.000 0.850 207 D CB -0.694 39.911 40.800 -0.325 0.000 0.922 207 D HN 0.431 nan 8.370 nan 0.000 0.516 208 N N -0.984 117.561 118.700 -0.258 0.000 2.965 208 N HA -0.103 4.637 4.740 -0.001 0.000 0.232 208 N C 0.692 175.904 175.510 -0.496 0.000 0.913 208 N CA 1.211 54.103 53.050 -0.263 0.000 0.981 208 N CB -1.547 36.882 38.487 -0.096 0.000 1.077 208 N HN 0.503 nan 8.380 nan 0.000 0.589 209 G N -0.116 108.100 108.800 -0.973 0.000 2.557 209 G HA2 0.610 4.570 3.960 -0.001 0.000 0.292 209 G HA3 0.610 4.570 3.960 -0.001 0.000 0.292 209 G C -0.286 174.104 174.900 -0.849 0.000 1.237 209 G CA -0.373 43.813 45.100 -1.524 0.000 0.978 209 G HN 0.036 nan 8.290 nan 0.000 0.498 210 L N 0.198 120.994 121.223 -0.711 0.000 2.317 210 L HA 0.706 5.045 4.340 -0.001 0.000 0.281 210 L C 0.729 177.414 176.870 -0.308 0.000 1.024 210 L CA -0.512 54.099 54.840 -0.381 0.000 0.810 210 L CB 1.313 43.235 42.059 -0.228 0.000 1.240 210 L HN 0.723 nan 8.230 nan 0.000 0.427 211 A N 1.855 124.544 122.820 -0.219 0.000 2.284 211 A HA 0.533 4.853 4.320 -0.001 0.000 0.317 211 A C 0.708 178.231 177.584 -0.102 0.000 1.120 211 A CA -0.340 51.609 52.037 -0.146 0.000 0.900 211 A CB 0.654 19.575 19.000 -0.131 0.000 1.319 211 A HN 0.669 nan 8.150 nan 0.000 0.494 212 Q N -0.638 119.113 119.800 -0.081 0.000 2.291 212 Q HA 0.106 4.445 4.340 -0.001 0.000 0.206 212 Q C 0.738 176.762 176.000 0.041 0.000 0.976 212 Q CA 1.369 57.147 55.803 -0.041 0.000 0.875 212 Q CB -0.066 28.627 28.738 -0.075 0.000 0.927 212 Q HN 0.931 nan 8.270 nan 0.000 0.450 213 G N -1.535 107.238 108.800 -0.044 0.000 2.506 213 G HA2 0.504 4.464 3.960 -0.001 0.000 0.292 213 G HA3 0.504 4.464 3.960 -0.001 0.000 0.292 213 G C -1.554 173.247 174.900 -0.165 0.000 1.425 213 G CA -0.420 44.610 45.100 -0.115 0.000 0.788 213 G HN 0.133 nan 8.290 nan 0.000 0.490 214 A N -0.747 121.942 122.820 -0.217 0.000 2.567 214 A HA 0.514 4.833 4.320 -0.001 0.000 0.240 214 A C 1.802 179.348 177.584 -0.062 0.000 1.053 214 A CA 1.911 53.865 52.037 -0.138 0.000 0.755 214 A CB -0.390 18.539 19.000 -0.119 0.000 0.978 214 A HN 2.866 nan 8.150 nan 0.000 0.507 215 G N 1.007 109.781 108.800 -0.042 0.000 2.304 215 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.252 215 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.252 215 G C 0.252 175.156 174.900 0.007 0.000 1.014 215 G CA 0.367 45.466 45.100 -0.002 0.000 0.619 215 G HN 0.770 nan 8.290 nan 0.000 0.525 216 L N 1.321 122.533 121.223 -0.018 0.000 2.476 216 L HA 0.434 4.773 4.340 -0.001 0.000 0.255 216 L C 1.093 177.951 176.870 -0.020 0.000 1.218 216 L CA -0.336 54.497 54.840 -0.012 0.000 0.819 216 L CB 0.385 42.428 42.059 -0.025 0.000 1.119 216 L HN 0.495 nan 8.230 nan 0.000 0.485 217 E N 0.453 120.653 120.200 -0.001 0.000 2.366 217 E HA 0.089 4.438 4.350 -0.001 0.000 0.266 217 E C -0.194 176.382 176.600 -0.039 0.000 1.015 217 E CA -0.407 55.993 56.400 -0.001 0.000 0.906 217 E CB 0.699 30.426 29.700 0.044 0.000 0.979 217 E HN 0.635 nan 8.360 nan 0.000 0.443 218 S N 4.514 120.132 115.700 -0.137 0.000 2.563 218 S HA -0.016 4.454 4.470 -0.001 0.000 0.284 218 S C -0.199 174.368 174.600 -0.055 0.000 1.331 218 S CA -0.316 57.719 58.200 -0.275 0.000 1.047 218 S CB 0.799 63.607 63.200 -0.654 0.000 0.859 218 S HN 0.682 nan 8.310 nan 0.000 0.514 219 H N 0.727 119.668 119.070 -0.215 0.000 2.974 219 H HA 0.344 4.899 4.556 -0.001 0.000 0.366 219 H C 1.125 176.509 175.328 0.093 0.000 1.155 219 H CA 0.028 56.086 56.048 0.017 0.000 1.186 219 H CB 1.447 31.188 29.762 -0.035 0.000 1.799 219 H HN 0.726 nan 8.280 nan 0.000 0.541 220 G N 2.070 110.875 108.800 0.008 0.000 2.469 220 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 220 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 220 G C 1.452 176.520 174.900 0.279 0.000 1.150 220 G CA 0.959 46.202 45.100 0.237 0.000 0.763 220 G HN 0.664 nan 8.290 nan 0.000 0.561 221 G N 0.858 109.886 108.800 0.381 0.000 2.404 221 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.215 221 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.215 221 G C 2.233 177.099 174.900 -0.056 0.000 1.174 221 G CA 1.871 46.907 45.100 -0.106 0.000 0.780 221 G HN 0.671 nan 8.290 nan 0.000 0.537 222 S N 0.088 115.813 115.700 0.041 0.000 2.402 222 S HA -0.087 4.383 4.470 -0.001 0.000 0.229 222 S C 2.223 176.812 174.600 -0.018 0.000 1.021 222 S CA 1.841 60.020 58.200 -0.034 0.000 0.974 222 S CB -0.632 62.530 63.200 -0.064 0.000 0.800 222 S HN 0.273 nan 8.310 nan 0.000 0.484 223 T N 2.074 116.627 114.554 -0.001 0.000 2.777 223 T HA 0.011 4.361 4.350 -0.001 0.000 0.266 223 T C 1.284 175.999 174.700 0.025 0.000 1.040 223 T CA 1.375 63.452 62.100 -0.038 0.000 1.141 223 T CB -0.566 68.267 68.868 -0.057 0.000 0.868 223 T HN 0.493 nan 8.240 nan 0.000 0.444 224 F N 1.647 121.586 119.950 -0.018 0.000 2.069 224 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 224 F C 2.430 178.177 175.800 -0.088 0.000 1.113 224 F CA 0.796 58.777 58.000 -0.032 0.000 1.214 224 F CB -0.920 38.107 39.000 0.045 0.000 0.978 224 F HN 0.157 nan 8.300 nan 0.000 0.474 225 C N 1.067 120.250 119.300 -0.195 0.000 2.398 225 C HA -0.141 4.319 4.460 -0.001 0.000 0.276 225 C C 3.113 178.024 174.990 -0.131 0.000 1.222 225 C CA 1.341 60.199 59.018 -0.267 0.000 1.746 225 C CB -1.992 25.726 27.740 -0.036 0.000 2.039 225 C HN 0.758 nan 8.230 nan 0.000 0.470 226 G N 0.558 109.323 108.800 -0.058 0.000 2.433 226 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.216 226 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.216 226 G C 1.374 176.278 174.900 0.007 0.000 1.186 226 G CA 0.817 45.931 45.100 0.022 0.000 0.779 226 G HN 0.351 nan 8.290 nan 0.000 0.543 227 I N 2.084 122.626 120.570 -0.046 0.000 2.142 227 I HA -0.144 4.026 4.170 -0.001 0.000 0.240 227 I C 3.334 179.391 176.117 -0.099 0.000 1.078 227 I CA 1.257 62.541 61.300 -0.026 0.000 1.343 227 I CB -1.475 36.502 38.000 -0.037 0.000 1.046 227 I HN 0.263 nan 8.210 nan 0.000 0.405 228 A N 0.306 122.937 122.820 -0.315 0.000 1.948 228 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 228 A C 2.603 180.166 177.584 -0.034 0.000 1.177 228 A CA 2.325 54.184 52.037 -0.295 0.000 0.636 228 A CB -0.854 17.643 19.000 -0.838 0.000 0.815 228 A HN 0.446 nan 8.150 nan 0.000 0.449 229 S N -0.263 115.458 115.700 0.036 0.000 2.356 229 S HA -0.100 4.370 4.470 -0.001 0.000 0.223 229 S C 1.826 176.466 174.600 0.067 0.000 1.032 229 S CA 1.484 59.751 58.200 0.111 0.000 1.005 229 S CB -0.453 62.829 63.200 0.136 0.000 0.867 229 S HN 0.528 nan 8.310 nan 0.000 0.449 230 L N 0.611 121.851 121.223 0.030 0.000 2.046 230 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 230 L C 2.591 179.457 176.870 -0.006 0.000 1.077 230 L CA 0.874 55.710 54.840 -0.006 0.000 0.747 230 L CB -0.765 41.296 42.059 0.003 0.000 0.896 230 L HN 0.422 nan 8.230 nan 0.000 0.432 231 C N -0.495 118.815 119.300 0.015 0.000 2.429 231 C HA -0.150 4.309 4.460 -0.001 0.000 0.277 231 C C 2.658 177.672 174.990 0.040 0.000 1.262 231 C CA 0.181 59.216 59.018 0.029 0.000 1.733 231 C CB -0.753 27.009 27.740 0.036 0.000 2.010 231 C HN 0.394 nan 8.230 nan 0.000 0.483 232 L N 0.172 121.418 121.223 0.038 0.000 2.131 232 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 232 L C 2.288 179.300 176.870 0.236 0.000 1.092 232 L CA 1.815 56.700 54.840 0.075 0.000 0.759 232 L CB -0.661 41.448 42.059 0.084 0.000 0.903 232 L HN 0.371 nan 8.230 nan 0.000 0.435 233 M N -1.608 117.975 119.600 -0.029 0.000 2.556 233 M HA 0.207 4.686 4.480 -0.001 0.000 0.245 233 M C 1.157 177.318 176.300 -0.233 0.000 1.128 233 M CA 0.643 55.678 55.300 -0.441 0.000 1.069 233 M CB -0.064 32.229 32.600 -0.512 0.000 1.469 233 M HN 0.305 nan 8.290 nan 0.000 0.494 234 G N 2.156 110.921 108.800 -0.060 0.000 2.314 234 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.292 234 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.292 234 G C 0.268 175.133 174.900 -0.059 0.000 1.059 234 G CA 0.277 45.364 45.100 -0.022 0.000 0.982 234 G HN 0.549 nan 8.290 nan 0.000 0.505 235 K N -0.710 119.648 120.400 -0.071 0.000 2.644 235 K HA 0.317 4.636 4.320 -0.001 0.000 0.198 235 K C 1.979 178.543 176.600 -0.059 0.000 1.113 235 K CA -0.523 55.716 56.287 -0.080 0.000 1.073 235 K CB 0.338 32.762 32.500 -0.127 0.000 0.811 235 K HN 0.338 nan 8.250 nan 0.000 0.508 236 L N 1.601 122.817 121.223 -0.012 0.000 1.956 236 L HA -0.239 4.100 4.340 -0.001 0.000 0.216 236 L C 1.875 178.775 176.870 0.049 0.000 1.073 236 L CA 1.891 56.754 54.840 0.039 0.000 0.762 236 L CB -0.018 42.084 42.059 0.072 0.000 0.889 236 L HN 0.338 nan 8.230 nan 0.000 0.433 237 E N -0.438 119.787 120.200 0.042 0.000 2.160 237 E HA -0.313 4.037 4.350 -0.001 0.000 0.195 237 E C 1.868 178.477 176.600 0.016 0.000 0.991 237 E CA 1.463 57.889 56.400 0.045 0.000 0.810 237 E CB -0.173 29.548 29.700 0.034 0.000 0.742 237 E HN 0.625 nan 8.360 nan 0.000 0.466 238 E N 0.814 121.001 120.200 -0.022 0.000 2.158 238 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 238 E C 1.996 178.542 176.600 -0.090 0.000 0.982 238 E CA 0.576 56.948 56.400 -0.047 0.000 0.823 238 E CB 0.381 30.045 29.700 -0.060 0.000 0.766 238 E HN 0.022 nan 8.360 nan 0.000 0.468 239 V N 0.261 120.081 119.914 -0.157 0.000 2.500 239 V HA 0.031 4.151 4.120 -0.001 0.000 0.243 239 V C 0.673 176.533 176.094 -0.390 0.000 1.039 239 V CA 0.904 63.003 62.300 -0.335 0.000 1.053 239 V CB -0.126 31.373 31.823 -0.539 0.000 0.695 239 V HN 0.104 nan 8.190 nan 0.000 0.463 240 F N 0.658 120.600 119.950 -0.013 0.000 2.458 240 F HA 0.477 5.004 4.527 -0.001 0.000 0.336 240 F C 0.917 176.714 175.800 -0.005 0.000 1.114 240 F CA -0.752 57.241 58.000 -0.012 0.000 0.987 240 F CB 1.568 40.560 39.000 -0.013 0.000 1.130 240 F HN -0.003 nan 8.300 nan 0.000 0.458 241 S N 1.221 117.046 115.700 0.209 0.000 2.596 241 S HA 0.028 4.498 4.470 -0.001 0.000 0.260 241 S C 1.126 175.786 174.600 0.099 0.000 1.336 241 S CA -0.393 57.875 58.200 0.113 0.000 0.993 241 S CB 1.110 64.359 63.200 0.082 0.000 0.923 241 S HN 0.877 nan 8.310 nan 0.000 0.567 242 E N 0.717 120.955 120.200 0.064 0.000 2.110 242 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 242 E C 1.942 178.564 176.600 0.038 0.000 0.988 242 E CA 1.190 57.620 56.400 0.051 0.000 0.804 242 E CB -0.174 29.549 29.700 0.038 0.000 0.745 242 E HN 0.754 nan 8.360 nan 0.000 0.458 243 K N 0.397 120.817 120.400 0.034 0.000 2.057 243 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 243 K C 2.049 178.655 176.600 0.009 0.000 1.049 243 K CA 1.626 57.926 56.287 0.021 0.000 0.931 243 K CB 0.068 32.581 32.500 0.022 0.000 0.714 243 K HN 0.132 nan 8.250 nan 0.000 0.440 244 E N 0.461 120.672 120.200 0.019 0.000 2.051 244 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 244 E C 2.020 178.554 176.600 -0.109 0.000 0.991 244 E CA 1.216 57.596 56.400 -0.034 0.000 0.799 244 E CB -0.046 29.684 29.700 0.050 0.000 0.748 244 E HN 0.253 nan 8.360 nan 0.000 0.449 245 L N 0.946 122.144 121.223 -0.043 0.000 2.131 245 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 245 L C 1.928 178.782 176.870 -0.026 0.000 1.092 245 L CA 1.112 55.923 54.840 -0.048 0.000 0.759 245 L CB -0.423 41.659 42.059 0.038 0.000 0.903 245 L HN 0.208 nan 8.230 nan 0.000 0.435 246 N N -0.415 118.282 118.700 -0.006 0.000 2.188 246 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 246 N C 1.882 177.395 175.510 0.005 0.000 1.018 246 N CA 0.671 53.725 53.050 0.008 0.000 0.858 246 N CB 0.024 38.517 38.487 0.010 0.000 0.989 246 N HN 0.294 nan 8.380 nan 0.000 0.426 247 R N 0.663 121.153 120.500 -0.016 0.000 2.090 247 R HA 0.041 4.381 4.340 -0.001 0.000 0.228 247 R C 2.054 178.358 176.300 0.006 0.000 1.110 247 R CA 0.802 56.897 56.100 -0.007 0.000 0.973 247 R CB -0.178 30.103 30.300 -0.033 0.000 0.869 247 R HN 0.256 nan 8.270 nan 0.000 0.440 248 I N 1.015 121.547 120.570 -0.063 0.000 2.252 248 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 248 I C 2.057 178.224 176.117 0.083 0.000 1.102 248 I CA 1.370 62.635 61.300 -0.058 0.000 1.385 248 I CB -0.187 37.680 38.000 -0.222 0.000 1.064 248 I HN 0.115 nan 8.210 nan 0.000 0.414 249 K N 0.438 120.873 120.400 0.059 0.000 2.063 249 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 249 K C 2.253 178.921 176.600 0.114 0.000 1.048 249 K CA 1.417 57.763 56.287 0.099 0.000 0.928 249 K CB -0.236 32.312 32.500 0.081 0.000 0.713 249 K HN 0.060 nan 8.250 nan 0.000 0.442 250 R N 0.539 121.093 120.500 0.090 0.000 2.091 250 R HA -0.187 4.153 4.340 -0.001 0.000 0.238 250 R C 1.855 178.209 176.300 0.091 0.000 1.136 250 R CA 1.626 57.768 56.100 0.071 0.000 0.959 250 R CB -0.724 29.607 30.300 0.052 0.000 0.856 250 R HN 0.388 nan 8.270 nan 0.000 0.437 251 W N -0.183 121.101 121.300 -0.026 0.000 2.358 251 W HA -0.215 4.445 4.660 -0.001 0.000 0.303 251 W C 1.979 178.503 176.519 0.010 0.000 1.208 251 W CA 1.700 59.027 57.345 -0.029 0.000 1.274 251 W CB -0.494 28.925 29.460 -0.069 0.000 1.138 251 W HN 0.157 nan 8.180 nan 0.000 0.515 252 C N -0.317 119.161 119.300 0.297 0.000 2.473 252 C HA -0.197 4.262 4.460 -0.001 0.000 0.279 252 C C 2.581 177.615 174.990 0.074 0.000 1.250 252 C CA 0.974 60.117 59.018 0.207 0.000 1.713 252 C CB -1.619 26.288 27.740 0.279 0.000 2.066 252 C HN 0.428 nan 8.230 nan 0.000 0.474 253 I N 0.731 121.358 120.570 0.094 0.000 2.530 253 I HA -0.182 3.988 4.170 -0.001 0.000 0.257 253 I C 2.115 178.208 176.117 -0.039 0.000 1.179 253 I CA 1.601 62.949 61.300 0.080 0.000 1.440 253 I CB -0.198 37.847 38.000 0.075 0.000 1.087 253 I HN 0.241 nan 8.210 nan 0.000 0.440 254 M N -0.554 118.969 119.600 -0.128 0.000 2.619 254 M HA 0.008 4.487 4.480 -0.001 0.000 0.251 254 M C 1.678 177.807 176.300 -0.285 0.000 1.106 254 M CA 0.760 55.935 55.300 -0.208 0.000 1.086 254 M CB -0.864 31.593 32.600 -0.239 0.000 1.465 254 M HN 0.154 nan 8.290 nan 0.000 0.506 255 R N 0.308 120.645 120.500 -0.271 0.000 2.236 255 R HA 0.054 4.394 4.340 -0.001 0.000 0.208 255 R C 0.864 176.839 176.300 -0.541 0.000 1.036 255 R CA 0.194 56.125 56.100 -0.280 0.000 1.001 255 R CB -0.514 29.770 30.300 -0.026 0.000 0.896 255 R HN 0.533 nan 8.270 nan 0.000 0.464 256 Q N 1.108 120.564 119.800 -0.574 0.000 2.295 256 Q HA 0.002 4.342 4.340 -0.001 0.000 0.259 256 Q C 0.177 175.806 176.000 -0.619 0.000 0.976 256 Q CA 0.020 55.265 55.803 -0.930 0.000 0.923 256 Q CB 0.889 29.056 28.738 -0.952 0.000 1.185 256 Q HN -0.006 nan 8.270 nan 0.000 0.410 257 Q N 2.608 122.047 119.800 -0.603 0.000 2.442 257 Q HA 0.104 4.444 4.340 -0.001 0.000 0.228 257 Q C 0.203 176.022 176.000 -0.301 0.000 0.902 257 Q CA 1.353 56.908 55.803 -0.413 0.000 0.933 257 Q CB 0.642 29.134 28.738 -0.411 0.000 1.071 257 Q HN 0.876 nan 8.270 nan 0.000 0.562 258 N N -1.292 117.210 118.700 -0.329 0.000 2.532 258 N HA 0.013 4.753 4.740 -0.001 0.000 0.324 258 N C 0.771 176.163 175.510 -0.197 0.000 0.609 258 N CA 0.388 53.328 53.050 -0.182 0.000 1.102 258 N CB -0.316 38.119 38.487 -0.088 0.000 2.059 258 N HN 0.091 nan 8.380 nan 0.000 1.570 259 G N -0.984 107.630 108.800 -0.309 0.000 2.641 259 G HA2 0.571 4.531 3.960 -0.001 0.000 0.239 259 G HA3 0.571 4.531 3.960 -0.001 0.000 0.239 259 G C -1.456 173.267 174.900 -0.295 0.000 1.402 259 G CA -0.277 44.683 45.100 -0.234 0.000 1.046 259 G HN 0.136 nan 8.290 nan 0.000 0.565 260 Y N -0.604 119.619 120.300 -0.129 0.000 2.446 260 Y HA 0.433 4.982 4.550 -0.001 0.000 0.345 260 Y C 0.608 176.517 175.900 0.014 0.000 0.984 260 Y CA -0.845 57.213 58.100 -0.071 0.000 1.058 260 Y CB 1.780 40.282 38.460 0.070 0.000 1.220 260 Y HN 0.718 nan 8.280 nan 0.000 0.455 261 H N -1.358 117.691 119.070 -0.036 0.000 2.595 261 H HA 0.630 5.185 4.556 -0.001 0.000 0.346 261 H C 0.410 175.410 175.328 -0.547 0.000 1.181 261 H CA -0.913 55.009 56.048 -0.210 0.000 1.242 261 H CB 2.017 31.663 29.762 -0.194 0.000 1.652 261 H HN 0.820 nan 8.280 nan 0.000 0.548 262 G N 0.196 108.443 108.800 -0.922 0.000 2.838 262 G HA2 0.134 4.094 3.960 -0.001 0.000 0.210 262 G HA3 0.134 4.094 3.960 -0.001 0.000 0.210 262 G C 0.375 174.834 174.900 -0.735 0.000 1.153 262 G CA -0.237 44.099 45.100 -1.272 0.000 0.778 262 G HN 0.547 nan 8.290 nan 0.000 0.539 263 R N -0.697 119.376 120.500 -0.711 0.000 2.643 263 R HA 0.314 4.653 4.340 -0.001 0.000 0.269 263 R C -3.124 172.658 176.300 -0.862 0.000 1.037 263 R CA -1.794 54.001 56.100 -0.509 0.000 0.894 263 R CB 1.966 32.122 30.300 -0.239 0.000 1.238 263 R HN -0.142 nan 8.270 nan 0.000 0.459 264 P HA -0.054 nan 4.420 nan 0.000 0.265 264 P C -0.577 176.557 177.300 -0.277 0.000 1.187 264 P CA 0.352 63.230 63.100 -0.371 0.000 0.766 264 P CB 0.343 31.959 31.700 -0.140 0.000 0.820 265 N N -0.719 117.904 118.700 -0.128 0.000 2.714 265 N HA -0.176 4.564 4.740 -0.001 0.000 0.250 265 N C -0.387 175.077 175.510 -0.077 0.000 1.117 265 N CA 1.310 54.326 53.050 -0.056 0.000 0.719 265 N CB -0.831 37.633 38.487 -0.039 0.000 1.081 265 N HN 0.491 nan 8.380 nan 0.000 0.557 266 K N 0.480 120.789 120.400 -0.152 0.000 2.259 266 K HA 0.459 4.779 4.320 -0.001 0.000 0.249 266 K C -2.250 174.382 176.600 0.054 0.000 0.942 266 K CA -1.515 54.719 56.287 -0.087 0.000 0.816 266 K CB 2.137 34.522 32.500 -0.193 0.000 1.155 266 K HN -0.100 nan 8.250 nan 0.000 0.428 267 P HA -0.016 nan 4.420 nan 0.000 0.269 267 P C 0.213 177.621 177.300 0.180 0.000 1.209 267 P CA -0.368 62.776 63.100 0.073 0.000 0.776 267 P CB 0.438 32.130 31.700 -0.013 0.000 0.876 268 V N -0.826 119.137 119.914 0.081 0.000 2.963 268 V HA 0.362 4.482 4.120 -0.001 0.000 0.306 268 V C 0.115 176.422 176.094 0.354 0.000 1.077 268 V CA -0.026 62.312 62.300 0.063 0.000 1.124 268 V CB 0.547 32.152 31.823 -0.363 0.000 0.987 268 V HN 0.594 nan 8.190 nan 0.000 0.487 269 D N 1.623 122.285 120.400 0.436 0.000 2.936 269 D HA 0.316 4.955 4.640 -0.001 0.000 0.238 269 D C 0.838 177.463 176.300 0.541 0.000 1.248 269 D CA -0.097 54.246 54.000 0.572 0.000 0.903 269 D CB 2.335 43.523 40.800 0.647 0.000 1.544 269 D HN 0.650 nan 8.370 nan 0.000 0.543 270 T N 1.912 116.816 114.554 0.584 0.000 2.649 270 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 270 T C 2.016 176.848 174.700 0.220 0.000 1.036 270 T CA 2.281 64.660 62.100 0.466 0.000 1.157 270 T CB -0.604 68.471 68.868 0.346 0.000 0.861 270 T HN 0.784 nan 8.240 nan 0.000 0.445 271 C N 0.381 119.768 119.300 0.145 0.000 2.409 271 C HA -0.055 4.405 4.460 -0.001 0.000 0.284 271 C C 2.181 176.909 174.990 -0.437 0.000 1.354 271 C CA -0.178 58.670 59.018 -0.282 0.000 1.787 271 C CB -2.125 25.312 27.740 -0.504 0.000 1.900 271 C HN 0.508 nan 8.230 nan 0.000 0.520 272 Y N 1.813 122.200 120.300 0.145 0.000 2.561 272 Y HA 0.037 4.586 4.550 -0.001 0.000 0.291 272 Y C 2.787 178.635 175.900 -0.087 0.000 1.141 272 Y CA 1.301 59.494 58.100 0.154 0.000 1.303 272 Y CB -0.524 38.075 38.460 0.232 0.000 1.015 272 Y HN 0.339 nan 8.280 nan 0.000 0.547 273 S N -0.426 115.262 115.700 -0.020 0.000 2.447 273 S HA -0.147 4.322 4.470 -0.001 0.000 0.233 273 S C 1.612 175.991 174.600 -0.369 0.000 1.006 273 S CA 1.062 59.138 58.200 -0.208 0.000 0.957 273 S CB -0.341 62.848 63.200 -0.017 0.000 0.773 273 S HN 0.552 nan 8.310 nan 0.000 0.507 274 F N 0.122 119.772 119.950 -0.499 0.000 2.298 274 F HA 0.214 4.740 4.527 -0.001 0.000 0.282 274 F C 1.588 177.040 175.800 -0.580 0.000 1.045 274 F CA 0.007 57.640 58.000 -0.612 0.000 1.280 274 F CB -0.712 37.852 39.000 -0.727 0.000 1.114 274 F HN 0.147 nan 8.300 nan 0.000 0.546 275 W N 0.543 121.443 121.300 -0.667 0.000 2.302 275 W HA -0.257 4.402 4.660 -0.001 0.000 0.320 275 W C 2.340 178.638 176.519 -0.369 0.000 1.241 275 W CA 1.666 58.614 57.345 -0.662 0.000 1.264 275 W CB -0.930 28.317 29.460 -0.356 0.000 1.154 275 W HN -0.139 nan 8.180 nan 0.000 0.483 276 V N 0.149 120.073 119.914 0.016 0.000 2.446 276 V HA -0.081 4.038 4.120 -0.001 0.000 0.244 276 V C 2.384 178.340 176.094 -0.230 0.000 1.039 276 V CA 1.903 64.200 62.300 -0.005 0.000 1.045 276 V CB -1.541 30.320 31.823 0.064 0.000 0.681 276 V HN 0.377 nan 8.190 nan 0.000 0.459 277 G N 0.152 108.625 108.800 -0.546 0.000 2.476 277 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 277 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 277 G C 1.749 176.256 174.900 -0.654 0.000 1.164 277 G CA 1.209 45.912 45.100 -0.662 0.000 0.768 277 G HN 0.599 nan 8.290 nan 0.000 0.560 278 A N 0.047 122.453 122.820 -0.689 0.000 1.972 278 A HA 0.022 4.341 4.320 -0.001 0.000 0.219 278 A C 2.532 180.022 177.584 -0.157 0.000 1.169 278 A CA 2.389 54.107 52.037 -0.531 0.000 0.635 278 A CB -0.756 17.659 19.000 -0.975 0.000 0.810 278 A HN 0.317 nan 8.150 nan 0.000 0.446 279 T N 0.450 114.979 114.554 -0.042 0.000 2.737 279 T HA -0.047 4.302 4.350 -0.001 0.000 0.265 279 T C 1.807 176.541 174.700 0.057 0.000 1.038 279 T CA 1.340 63.478 62.100 0.063 0.000 1.144 279 T CB -0.370 68.578 68.868 0.133 0.000 0.866 279 T HN 0.359 nan 8.240 nan 0.000 0.434 280 L N 0.492 121.757 121.223 0.070 0.000 2.079 280 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 280 L C 2.647 179.614 176.870 0.162 0.000 1.081 280 L CA 1.177 56.119 54.840 0.169 0.000 0.752 280 L CB -0.390 41.860 42.059 0.319 0.000 0.896 280 L HN 0.158 nan 8.230 nan 0.000 0.433 281 K N 0.661 121.094 120.400 0.056 0.000 2.026 281 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 281 K C 1.982 178.614 176.600 0.052 0.000 1.048 281 K CA 1.416 57.730 56.287 0.045 0.000 0.929 281 K CB -0.322 32.105 32.500 -0.122 0.000 0.713 281 K HN 0.134 nan 8.250 nan 0.000 0.439 282 L N 0.335 121.580 121.223 0.035 0.000 2.127 282 L HA -0.138 4.202 4.340 -0.001 0.000 0.211 282 L C 1.727 178.634 176.870 0.062 0.000 1.089 282 L CA 0.893 55.762 54.840 0.048 0.000 0.757 282 L CB -0.282 41.799 42.059 0.037 0.000 0.899 282 L HN 0.188 nan 8.230 nan 0.000 0.434 283 L N -0.539 120.731 121.223 0.078 0.000 2.612 283 L HA 0.020 4.359 4.340 -0.001 0.000 0.230 283 L C 0.606 177.539 176.870 0.106 0.000 1.140 283 L CA 0.037 54.931 54.840 0.090 0.000 0.896 283 L CB -0.258 41.859 42.059 0.097 0.000 1.065 283 L HN 0.195 nan 8.230 nan 0.000 0.447 284 K N 0.554 121.015 120.400 0.100 0.000 3.069 284 K HA -0.203 4.117 4.320 -0.001 0.000 0.267 284 K C 0.639 177.304 176.600 0.108 0.000 1.082 284 K CA 1.036 57.379 56.287 0.093 0.000 0.782 284 K CB -1.449 31.098 32.500 0.079 0.000 1.230 284 K HN 0.628 nan 8.250 nan 0.000 0.488 285 I N -4.661 116.002 120.570 0.154 0.000 4.160 285 I HA 0.179 4.349 4.170 -0.001 0.000 0.325 285 I C 1.241 177.456 176.117 0.164 0.000 1.455 285 I CA -0.669 60.748 61.300 0.195 0.000 1.142 285 I CB 0.102 38.307 38.000 0.342 0.000 1.262 285 I HN -0.006 nan 8.210 nan 0.000 0.483 286 F N 3.498 123.474 119.950 0.044 0.000 2.269 286 F HA -0.191 4.335 4.527 -0.001 0.000 0.301 286 F C 2.525 178.416 175.800 0.152 0.000 1.082 286 F CA 2.380 60.438 58.000 0.097 0.000 1.360 286 F CB -0.103 38.928 39.000 0.051 0.000 1.041 286 F HN 0.379 nan 8.300 nan 0.000 0.512 287 Q N -1.262 118.458 119.800 -0.133 0.000 2.297 287 Q HA -0.256 4.084 4.340 -0.001 0.000 0.208 287 Q C 1.277 176.991 176.000 -0.477 0.000 0.981 287 Q CA 2.027 57.615 55.803 -0.357 0.000 0.876 287 Q CB -1.133 27.298 28.738 -0.512 0.000 0.921 287 Q HN 0.612 nan 8.270 nan 0.000 0.446 288 Y N 2.253 122.495 120.300 -0.096 0.000 2.466 288 Y HA 0.105 4.655 4.550 -0.001 0.000 0.272 288 Y C 1.123 176.960 175.900 -0.105 0.000 1.169 288 Y CA 0.008 58.047 58.100 -0.102 0.000 1.285 288 Y CB 0.373 38.805 38.460 -0.046 0.000 1.078 288 Y HN 0.158 nan 8.280 nan 0.000 0.523 289 T N -1.612 112.926 114.554 -0.028 0.000 2.816 289 T HA 0.045 4.394 4.350 -0.001 0.000 0.282 289 T C 0.088 174.800 174.700 0.019 0.000 0.993 289 T CA -0.976 61.121 62.100 -0.004 0.000 0.994 289 T CB 1.122 69.962 68.868 -0.046 0.000 1.025 289 T HN 0.101 nan 8.240 nan 0.000 0.529 290 N N 0.762 119.490 118.700 0.047 0.000 2.406 290 N HA 0.131 4.870 4.740 -0.001 0.000 0.251 290 N C 0.326 175.970 175.510 0.223 0.000 1.069 290 N CA -0.470 52.620 53.050 0.067 0.000 0.947 290 N CB -0.143 38.349 38.487 0.008 0.000 1.111 290 N HN 0.719 nan 8.380 nan 0.000 0.497 291 F N 1.236 121.133 119.950 -0.088 0.000 2.113 291 F HA -0.114 4.413 4.527 -0.001 0.000 0.297 291 F C 2.350 178.158 175.800 0.014 0.000 1.103 291 F CA 0.363 58.339 58.000 -0.041 0.000 1.248 291 F CB 0.176 39.145 39.000 -0.051 0.000 0.999 291 F HN 0.520 nan 8.300 nan 0.000 0.475 292 E N 1.556 121.882 120.200 0.210 0.000 2.049 292 E HA -0.241 4.109 4.350 -0.001 0.000 0.198 292 E C 1.921 178.584 176.600 0.106 0.000 1.007 292 E CA 1.571 58.047 56.400 0.128 0.000 0.809 292 E CB -0.159 29.591 29.700 0.084 0.000 0.749 292 E HN 0.395 nan 8.360 nan 0.000 0.450 293 K N 0.338 120.791 120.400 0.088 0.000 2.097 293 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 293 K C 2.122 178.793 176.600 0.118 0.000 1.049 293 K CA 1.251 57.584 56.287 0.076 0.000 0.933 293 K CB -0.208 32.306 32.500 0.023 0.000 0.717 293 K HN 0.046 nan 8.250 nan 0.000 0.442 294 N N 1.773 120.551 118.700 0.130 0.000 2.080 294 N HA -0.190 4.550 4.740 -0.001 0.000 0.189 294 N C 1.753 177.375 175.510 0.187 0.000 1.036 294 N CA 1.465 54.634 53.050 0.197 0.000 0.846 294 N CB -0.098 38.544 38.487 0.259 0.000 1.015 294 N HN 0.083 nan 8.380 nan 0.000 0.423 295 R N 0.196 120.765 120.500 0.116 0.000 2.083 295 R HA -0.145 4.195 4.340 -0.001 0.000 0.237 295 R C 1.996 178.355 176.300 0.098 0.000 1.137 295 R CA 1.909 58.052 56.100 0.073 0.000 0.951 295 R CB -0.539 29.793 30.300 0.053 0.000 0.851 295 R HN 0.306 nan 8.270 nan 0.000 0.434 296 N N -0.619 118.149 118.700 0.114 0.000 2.104 296 N HA -0.260 4.480 4.740 -0.001 0.000 0.190 296 N C 1.641 177.219 175.510 0.112 0.000 1.024 296 N CA 1.751 54.865 53.050 0.107 0.000 0.853 296 N CB -0.328 38.221 38.487 0.103 0.000 1.008 296 N HN 0.369 nan 8.380 nan 0.000 0.424 297 Y N 0.943 121.291 120.300 0.080 0.000 2.133 297 Y HA -0.056 4.493 4.550 -0.001 0.000 0.287 297 Y C 1.994 177.971 175.900 0.128 0.000 1.134 297 Y CA 1.616 59.775 58.100 0.099 0.000 1.133 297 Y CB -0.460 38.057 38.460 0.095 0.000 0.987 297 Y HN 0.109 nan 8.280 nan 0.000 0.502 298 I N 0.002 120.604 120.570 0.054 0.000 2.185 298 I HA -0.386 3.784 4.170 -0.001 0.000 0.246 298 I C 2.350 178.498 176.117 0.053 0.000 1.088 298 I CA 1.664 62.952 61.300 -0.021 0.000 1.347 298 I CB -0.590 37.375 38.000 -0.059 0.000 1.041 298 I HN 0.304 nan 8.210 nan 0.000 0.415 299 L N 0.433 121.720 121.223 0.106 0.000 2.141 299 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 299 L C 2.750 179.677 176.870 0.095 0.000 1.094 299 L CA 1.457 56.426 54.840 0.216 0.000 0.763 299 L CB -0.622 41.542 42.059 0.175 0.000 0.908 299 L HN 0.382 nan 8.230 nan 0.000 0.437 300 S N -1.247 114.431 115.700 -0.036 0.000 2.500 300 S HA -0.146 4.324 4.470 -0.001 0.000 0.239 300 S C 1.679 176.230 174.600 -0.081 0.000 0.989 300 S CA 1.319 59.475 58.200 -0.073 0.000 0.951 300 S CB -0.728 62.400 63.200 -0.120 0.000 0.759 300 S HN 0.579 nan 8.310 nan 0.000 0.523 301 T N -1.631 112.881 114.554 -0.071 0.000 3.105 301 T HA 0.236 4.585 4.350 -0.001 0.000 0.253 301 T C 0.330 175.073 174.700 0.073 0.000 1.047 301 T CA -0.533 61.573 62.100 0.011 0.000 0.944 301 T CB -0.233 68.643 68.868 0.014 0.000 1.016 301 T HN 0.561 nan 8.240 nan 0.000 0.544 302 Q N 1.576 121.387 119.800 0.017 0.000 2.314 302 Q HA 0.105 4.445 4.340 -0.001 0.000 0.258 302 Q C -0.878 174.977 176.000 -0.241 0.000 0.954 302 Q CA -0.402 55.189 55.803 -0.353 0.000 0.890 302 Q CB 0.602 29.156 28.738 -0.307 0.000 1.210 302 Q HN 0.249 nan 8.270 nan 0.000 0.410 303 D N 4.005 124.226 120.400 -0.299 0.000 2.411 303 D HA 0.098 4.738 4.640 -0.001 0.000 0.225 303 D C 0.343 176.523 176.300 -0.199 0.000 1.156 303 D CA -0.086 53.813 54.000 -0.169 0.000 0.874 303 D CB 0.596 41.328 40.800 -0.114 0.000 1.034 303 D HN 0.643 nan 8.370 nan 0.000 0.502 304 R N 2.447 122.853 120.500 -0.156 0.000 2.241 304 R HA -0.066 4.273 4.340 -0.001 0.000 0.224 304 R C 1.642 177.854 176.300 -0.147 0.000 1.101 304 R CA 0.258 56.259 56.100 -0.166 0.000 0.995 304 R CB 0.366 30.599 30.300 -0.112 0.000 0.870 304 R HN 0.456 nan 8.270 nan 0.000 0.463 305 L N 0.358 121.516 121.223 -0.109 0.000 2.121 305 L HA -0.013 4.326 4.340 -0.001 0.000 0.200 305 L C 2.103 178.923 176.870 -0.083 0.000 1.077 305 L CA 1.506 56.295 54.840 -0.085 0.000 0.766 305 L CB -0.497 41.528 42.059 -0.056 0.000 0.931 305 L HN 0.097 nan 8.230 nan 0.000 0.452 306 V N -1.247 118.633 119.914 -0.055 0.000 3.354 306 V HA 0.447 4.567 4.120 -0.001 0.000 0.258 306 V C 0.867 176.998 176.094 0.061 0.000 1.159 306 V CA 0.707 63.007 62.300 0.000 0.000 1.125 306 V CB -0.163 31.686 31.823 0.043 0.000 0.774 306 V HN 0.650 nan 8.190 nan 0.000 0.464 307 G N -0.874 107.877 108.800 -0.081 0.000 2.655 307 G HA2 0.409 4.368 3.960 -0.001 0.000 0.680 307 G HA3 0.409 4.368 3.960 -0.001 0.000 0.680 307 G C 0.555 175.217 174.900 -0.397 0.000 1.302 307 G CA -0.289 44.684 45.100 -0.211 0.000 0.872 307 G HN 2.390 nan 8.290 nan 0.000 0.540 308 G N -1.939 106.528 108.800 -0.555 0.000 2.796 308 G HA2 0.351 4.310 3.960 -0.001 0.000 0.226 308 G HA3 0.351 4.310 3.960 -0.001 0.000 0.226 308 G C -0.350 174.044 174.900 -0.844 0.000 1.381 308 G CA 0.415 44.811 45.100 -1.173 0.000 0.867 308 G HN 1.839 nan 8.290 nan 0.000 0.552 309 F N -0.216 119.499 119.950 -0.391 0.000 2.620 309 F HA 0.839 5.366 4.527 -0.001 0.000 0.320 309 F C 0.797 176.559 175.800 -0.063 0.000 1.069 309 F CA -0.018 57.889 58.000 -0.155 0.000 0.953 309 F CB 2.016 40.946 39.000 -0.117 0.000 1.322 309 F HN 1.023 nan 8.300 nan 0.000 0.479 310 A N 0.780 123.686 122.820 0.144 0.000 2.344 310 A HA 0.555 4.875 4.320 -0.001 0.000 0.307 310 A C 0.713 178.206 177.584 -0.152 0.000 1.151 310 A CA -0.623 51.403 52.037 -0.019 0.000 0.842 310 A CB 1.407 20.411 19.000 0.007 0.000 1.350 310 A HN 0.883 nan 8.150 nan 0.000 0.459 311 K N -0.832 119.208 120.400 -0.600 0.000 2.103 311 K HA -0.016 4.303 4.320 -0.001 0.000 0.204 311 K C -0.415 176.164 176.600 -0.036 0.000 1.052 311 K CA 0.696 56.652 56.287 -0.552 0.000 0.945 311 K CB 0.003 31.907 32.500 -0.993 0.000 0.722 311 K HN 0.575 nan 8.250 nan 0.000 0.443 312 W N 1.755 123.093 121.300 0.063 0.000 2.882 312 W HA 0.409 5.068 4.660 -0.001 0.000 0.345 312 W C -2.606 173.939 176.519 0.042 0.000 1.125 312 W CA -3.184 54.242 57.345 0.135 0.000 1.167 312 W CB 0.277 29.810 29.460 0.121 0.000 1.431 312 W HN -0.185 nan 8.180 nan 0.000 0.543 313 P HA -0.005 nan 4.420 nan 0.000 0.272 313 P C -0.143 177.239 177.300 0.135 0.000 1.223 313 P CA 0.449 63.616 63.100 0.111 0.000 0.784 313 P CB 0.609 32.344 31.700 0.057 0.000 0.923 314 D N -2.080 118.376 120.400 0.093 0.000 2.737 314 D HA -0.090 4.549 4.640 -0.001 0.000 0.238 314 D C 0.056 176.423 176.300 0.112 0.000 1.157 314 D CA 1.430 55.485 54.000 0.091 0.000 0.694 314 D CB -1.755 39.089 40.800 0.072 0.000 1.021 314 D HN 0.698 nan 8.370 nan 0.000 0.420 315 S N -1.669 114.103 115.700 0.120 0.000 2.570 315 S HA 0.461 4.930 4.470 -0.001 0.000 0.270 315 S C -0.892 173.795 174.600 0.146 0.000 1.149 315 S CA -0.799 57.450 58.200 0.082 0.000 0.837 315 S CB 1.449 64.729 63.200 0.133 0.000 1.124 315 S HN 0.491 nan 8.310 nan 0.000 0.465 316 H N 2.676 121.785 119.070 0.065 0.000 2.764 316 H HA 0.303 4.859 4.556 -0.001 0.000 0.341 316 H C -1.891 173.484 175.328 0.078 0.000 1.072 316 H CA -1.524 54.570 56.048 0.076 0.000 1.444 316 H CB 0.591 30.413 29.762 0.100 0.000 1.458 316 H HN 0.433 nan 8.280 nan 0.000 0.572 317 P HA 0.056 nan 4.420 nan 0.000 0.274 317 P C -0.919 176.570 177.300 0.314 0.000 1.256 317 P CA -0.262 62.938 63.100 0.166 0.000 0.795 317 P CB 1.210 32.932 31.700 0.038 0.000 1.038 318 D N -2.657 117.940 120.400 0.328 0.000 2.653 318 D HA 0.398 5.038 4.640 -0.001 0.000 0.258 318 D C 0.668 177.242 176.300 0.456 0.000 1.252 318 D CA -0.865 53.420 54.000 0.474 0.000 0.777 318 D CB 0.201 41.251 40.800 0.417 0.000 1.339 318 D HN 0.178 nan 8.370 nan 0.000 0.422 319 A N 0.433 123.575 122.820 0.537 0.000 1.917 319 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 319 A C 2.004 179.728 177.584 0.233 0.000 1.182 319 A CA 1.801 54.171 52.037 0.555 0.000 0.633 319 A CB -0.953 18.389 19.000 0.570 0.000 0.819 319 A HN 0.642 nan 8.150 nan 0.000 0.448 320 L N -1.497 119.789 121.223 0.105 0.000 1.976 320 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 320 L C 2.489 179.162 176.870 -0.328 0.000 1.071 320 L CA 2.306 56.861 54.840 -0.474 0.000 0.746 320 L CB -0.413 41.607 42.059 -0.064 0.000 0.890 320 L HN 0.542 nan 8.230 nan 0.000 0.432 321 H N -0.568 118.514 119.070 0.019 0.000 2.457 321 H HA 0.007 4.562 4.556 -0.001 0.000 0.294 321 H C 2.122 177.443 175.328 -0.011 0.000 1.064 321 H CA 1.047 57.111 56.048 0.025 0.000 1.330 321 H CB -0.170 29.632 29.762 0.066 0.000 1.395 321 H HN 0.531 nan 8.280 nan 0.000 0.541 322 A N 0.357 123.234 122.820 0.094 0.000 1.855 322 A HA -0.222 4.098 4.320 -0.001 0.000 0.215 322 A C 2.084 179.724 177.584 0.093 0.000 1.191 322 A CA 1.545 53.627 52.037 0.076 0.000 0.613 322 A CB -0.955 17.874 19.000 -0.285 0.000 0.829 322 A HN 0.510 nan 8.150 nan 0.000 0.442 323 Y N -0.453 119.778 120.300 -0.116 0.000 2.114 323 Y HA -0.194 4.355 4.550 -0.001 0.000 0.284 323 Y C 1.994 177.512 175.900 -0.637 0.000 1.143 323 Y CA 1.757 59.607 58.100 -0.417 0.000 1.135 323 Y CB -0.712 37.235 38.460 -0.855 0.000 0.980 323 Y HN 0.281 nan 8.280 nan 0.000 0.499 324 F N -0.155 119.380 119.950 -0.691 0.000 2.234 324 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 324 F C 2.579 177.978 175.800 -0.669 0.000 1.087 324 F CA 0.893 58.370 58.000 -0.873 0.000 1.340 324 F CB -0.738 37.767 39.000 -0.825 0.000 1.031 324 F HN 0.171 nan 8.300 nan 0.000 0.500 325 G N 0.375 108.922 108.800 -0.421 0.000 2.418 325 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 325 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 325 G C 1.691 176.126 174.900 -0.775 0.000 1.158 325 G CA 0.786 45.491 45.100 -0.658 0.000 0.771 325 G HN 0.329 nan 8.290 nan 0.000 0.545 326 I N 0.284 120.453 120.570 -0.668 0.000 2.202 326 I HA -0.177 3.992 4.170 -0.001 0.000 0.242 326 I C 2.715 178.533 176.117 -0.499 0.000 1.091 326 I CA 0.606 61.606 61.300 -0.500 0.000 1.368 326 I CB -0.208 37.675 38.000 -0.195 0.000 1.058 326 I HN 0.179 nan 8.210 nan 0.000 0.410 327 C N 0.861 119.781 119.300 -0.633 0.000 2.419 327 C HA -0.092 4.368 4.460 -0.001 0.000 0.281 327 C C 2.891 177.687 174.990 -0.324 0.000 1.336 327 C CA 0.963 59.647 59.018 -0.557 0.000 1.770 327 C CB -1.742 25.442 27.740 -0.926 0.000 1.929 327 C HN 0.677 nan 8.230 nan 0.000 0.509 328 G N 0.210 108.810 108.800 -0.335 0.000 2.404 328 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.215 328 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.215 328 G C 1.403 176.130 174.900 -0.288 0.000 1.174 328 G CA 0.527 45.464 45.100 -0.271 0.000 0.780 328 G HN 0.341 nan 8.290 nan 0.000 0.537 329 L N 1.323 122.339 121.223 -0.344 0.000 2.046 329 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 329 L C 3.094 179.794 176.870 -0.283 0.000 1.077 329 L CA 1.935 56.575 54.840 -0.334 0.000 0.747 329 L CB -1.045 40.723 42.059 -0.486 0.000 0.896 329 L HN 0.338 nan 8.230 nan 0.000 0.432 330 S N -0.899 114.631 115.700 -0.283 0.000 2.370 330 S HA -0.188 4.282 4.470 -0.001 0.000 0.226 330 S C 2.042 176.543 174.600 -0.165 0.000 1.033 330 S CA 0.986 59.063 58.200 -0.205 0.000 1.011 330 S CB -0.222 62.860 63.200 -0.197 0.000 0.852 330 S HN 0.258 nan 8.310 nan 0.000 0.457 331 L N 1.153 122.242 121.223 -0.224 0.000 2.127 331 L HA 0.108 4.447 4.340 -0.001 0.000 0.211 331 L C 2.216 179.016 176.870 -0.117 0.000 1.089 331 L CA 1.811 56.481 54.840 -0.284 0.000 0.757 331 L CB -0.913 40.764 42.059 -0.636 0.000 0.899 331 L HN 0.498 nan 8.230 nan 0.000 0.434 332 M N -1.436 118.071 119.600 -0.155 0.000 2.428 332 M HA 0.102 4.581 4.480 -0.001 0.000 0.239 332 M C -0.513 175.787 176.300 -0.001 0.000 1.121 332 M CA 0.020 55.174 55.300 -0.242 0.000 1.019 332 M CB 0.235 32.455 32.600 -0.634 0.000 1.485 332 M HN 0.084 nan 8.290 nan 0.000 0.484 333 E N 1.679 121.859 120.200 -0.033 0.000 7.439 333 E HA -0.151 4.199 4.350 -0.001 0.000 0.300 333 E C -0.533 176.046 176.600 -0.035 0.000 0.813 333 E CA 0.252 56.645 56.400 -0.012 0.000 1.419 333 E CB -0.378 29.355 29.700 0.055 0.000 0.921 333 E HN 0.267 nan 8.360 nan 0.000 0.266 334 E N 1.783 121.930 120.200 -0.089 0.000 2.238 334 E HA 0.399 4.749 4.350 -0.001 0.000 0.267 334 E C -1.049 175.515 176.600 -0.061 0.000 0.887 334 E CA -0.596 55.735 56.400 -0.116 0.000 0.769 334 E CB 2.013 31.537 29.700 -0.293 0.000 1.187 334 E HN 0.239 nan 8.360 nan 0.000 0.416 335 S N 2.658 118.357 115.700 -0.001 0.000 2.516 335 S HA 0.451 4.921 4.470 -0.001 0.000 0.282 335 S C 0.976 175.635 174.600 0.097 0.000 1.286 335 S CA 1.133 59.362 58.200 0.049 0.000 1.066 335 S CB -0.138 63.104 63.200 0.069 0.000 0.884 335 S HN 1.005 nan 8.310 nan 0.000 0.491 336 G N 3.920 112.780 108.800 0.101 0.000 2.213 336 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.226 336 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.226 336 G C 0.016 175.014 174.900 0.162 0.000 0.992 336 G CA 0.082 45.282 45.100 0.166 0.000 0.632 336 G HN 0.711 nan 8.290 nan 0.000 0.511 337 I N 1.081 121.689 120.570 0.063 0.000 2.530 337 I HA 0.446 4.615 4.170 -0.001 0.000 0.297 337 I C 0.822 176.934 176.117 -0.008 0.000 1.011 337 I CA -1.161 60.147 61.300 0.013 0.000 1.107 337 I CB 1.854 39.778 38.000 -0.126 0.000 1.285 337 I HN 0.118 nan 8.210 nan 0.000 0.436 338 C N 3.573 122.870 119.300 -0.004 0.000 2.500 338 C HA 0.180 4.639 4.460 -0.001 0.000 0.367 338 C C 0.726 175.701 174.990 -0.025 0.000 1.283 338 C CA -0.649 58.367 59.018 -0.005 0.000 2.456 338 C CB 0.527 28.270 27.740 0.006 0.000 2.457 338 C HN 0.692 nan 8.230 nan 0.000 0.632 339 K N 1.432 121.827 120.400 -0.009 0.000 2.349 339 K HA 0.337 4.657 4.320 -0.001 0.000 0.289 339 K C -0.472 176.134 176.600 0.009 0.000 1.064 339 K CA -0.114 56.168 56.287 -0.009 0.000 0.947 339 K CB 0.487 32.989 32.500 0.004 0.000 1.007 339 K HN 0.579 nan 8.250 nan 0.000 0.478 340 V N 5.540 125.454 119.914 0.000 0.000 2.546 340 V HA 0.063 4.182 4.120 -0.001 0.000 0.284 340 V C -0.377 175.805 176.094 0.146 0.000 1.050 340 V CA -0.548 61.784 62.300 0.053 0.000 0.981 340 V CB 0.952 32.770 31.823 -0.008 0.000 0.990 340 V HN 0.839 nan 8.190 nan 0.000 0.474 341 H N 9.555 128.678 119.070 0.089 0.000 2.934 341 H HA 0.342 4.898 4.556 -0.001 0.000 0.273 341 H C -1.677 173.761 175.328 0.184 0.000 1.121 341 H CA -2.080 54.035 56.048 0.112 0.000 1.451 341 H CB 1.349 31.179 29.762 0.114 0.000 1.469 341 H HN 0.529 nan 8.280 nan 0.000 0.476 342 P HA -0.245 nan 4.420 nan 0.000 0.217 342 P C 1.031 178.627 177.300 0.493 0.000 1.158 342 P CA 2.221 65.549 63.100 0.381 0.000 0.887 342 P CB 0.193 31.991 31.700 0.164 0.000 0.792 343 A N -1.144 121.950 122.820 0.457 0.000 1.935 343 A HA -0.021 4.298 4.320 -0.001 0.000 0.214 343 A C 2.209 179.922 177.584 0.216 0.000 1.178 343 A CA 0.883 53.081 52.037 0.268 0.000 0.640 343 A CB -1.243 17.851 19.000 0.157 0.000 0.825 343 A HN 0.146 nan 8.150 nan 0.000 0.447 344 L N -0.839 120.284 121.223 -0.167 0.000 2.375 344 L HA 0.140 4.479 4.340 -0.001 0.000 0.215 344 L C 0.659 177.684 176.870 0.258 0.000 1.108 344 L CA 1.159 55.920 54.840 -0.132 0.000 0.830 344 L CB -0.714 41.028 42.059 -0.528 0.000 0.959 344 L HN 0.587 nan 8.230 nan 0.000 0.457 345 N N -0.375 118.549 118.700 0.373 0.000 2.783 345 N HA -0.168 4.571 4.740 -0.001 0.000 0.247 345 N C -0.877 174.874 175.510 0.402 0.000 1.089 345 N CA 0.927 54.251 53.050 0.457 0.000 0.690 345 N CB -1.260 37.623 38.487 0.661 0.000 0.991 345 N HN 0.210 nan 8.380 nan 0.000 0.552 346 V N -2.742 117.328 119.914 0.261 0.000 3.087 346 V HA 0.812 4.932 4.120 -0.001 0.000 0.306 346 V C 0.671 176.854 176.094 0.149 0.000 1.187 346 V CA -0.450 61.969 62.300 0.199 0.000 0.999 346 V CB 1.427 33.357 31.823 0.178 0.000 1.049 346 V HN 0.525 nan 8.190 nan 0.000 0.431 347 S N 1.157 116.909 115.700 0.087 0.000 2.560 347 S HA 0.080 4.549 4.470 -0.001 0.000 0.276 347 S C 1.408 176.074 174.600 0.110 0.000 1.350 347 S CA 0.580 58.823 58.200 0.071 0.000 1.024 347 S CB 0.766 63.983 63.200 0.029 0.000 0.864 347 S HN 1.898 nan 8.310 nan 0.000 0.536 348 T N 0.086 114.701 114.554 0.102 0.000 2.867 348 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 348 T C 1.772 176.517 174.700 0.074 0.000 1.057 348 T CA 1.091 63.255 62.100 0.106 0.000 1.136 348 T CB -0.483 68.418 68.868 0.055 0.000 0.874 348 T HN 0.761 nan 8.240 nan 0.000 0.466 349 R N 1.342 121.871 120.500 0.049 0.000 2.094 349 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 349 R C 2.366 178.685 176.300 0.032 0.000 1.137 349 R CA 2.287 58.405 56.100 0.031 0.000 0.943 349 R CB -1.076 29.237 30.300 0.022 0.000 0.850 349 R HN 0.397 nan 8.270 nan 0.000 0.433 350 T N 0.174 114.752 114.554 0.041 0.000 2.777 350 T HA -0.143 4.206 4.350 -0.001 0.000 0.266 350 T C 1.855 176.582 174.700 0.046 0.000 1.040 350 T CA 1.603 63.725 62.100 0.036 0.000 1.141 350 T CB -0.308 68.587 68.868 0.044 0.000 0.868 350 T HN 0.584 nan 8.240 nan 0.000 0.444 351 S N 1.604 117.364 115.700 0.100 0.000 2.419 351 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 351 S C 1.799 176.444 174.600 0.075 0.000 1.019 351 S CA 1.086 59.375 58.200 0.150 0.000 0.982 351 S CB -0.367 63.049 63.200 0.360 0.000 0.789 351 S HN 0.586 nan 8.310 nan 0.000 0.490 352 E N 0.851 121.076 120.200 0.041 0.000 2.122 352 E HA 0.043 4.392 4.350 -0.001 0.000 0.190 352 E C 2.214 178.784 176.600 -0.049 0.000 0.977 352 E CA 0.471 56.870 56.400 -0.002 0.000 0.820 352 E CB -0.095 29.610 29.700 0.009 0.000 0.770 352 E HN 0.405 nan 8.360 nan 0.000 0.462 353 R N 1.319 121.796 120.500 -0.039 0.000 2.105 353 R HA -0.168 4.171 4.340 -0.001 0.000 0.239 353 R C 2.089 178.312 176.300 -0.129 0.000 1.135 353 R CA 1.102 57.167 56.100 -0.059 0.000 0.967 353 R CB -0.616 29.666 30.300 -0.029 0.000 0.861 353 R HN 0.199 nan 8.270 nan 0.000 0.442 354 L N 0.276 121.402 121.223 -0.160 0.000 2.093 354 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 354 L C 2.467 178.988 176.870 -0.580 0.000 1.085 354 L CA 1.902 56.540 54.840 -0.337 0.000 0.755 354 L CB -0.762 41.139 42.059 -0.264 0.000 0.904 354 L HN 0.107 nan 8.230 nan 0.000 0.435 355 R N -0.284 120.006 120.500 -0.350 0.000 2.073 355 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 355 R C 2.003 178.160 176.300 -0.239 0.000 1.134 355 R CA 1.877 57.808 56.100 -0.283 0.000 0.952 355 R CB -1.250 28.989 30.300 -0.102 0.000 0.850 355 R HN 0.659 nan 8.270 nan 0.000 0.433 356 D N 0.363 120.649 120.400 -0.190 0.000 2.084 356 D HA -0.114 4.525 4.640 -0.001 0.000 0.194 356 D C 2.112 178.275 176.300 -0.228 0.000 0.990 356 D CA 1.661 55.571 54.000 -0.150 0.000 0.826 356 D CB -0.565 40.174 40.800 -0.102 0.000 0.971 356 D HN 0.291 nan 8.370 nan 0.000 0.453 357 L N 0.347 121.379 121.223 -0.318 0.000 2.051 357 L HA -0.263 4.076 4.340 -0.001 0.000 0.214 357 L C 2.422 178.753 176.870 -0.898 0.000 1.076 357 L CA 1.555 56.090 54.840 -0.508 0.000 0.758 357 L CB -0.238 41.544 42.059 -0.461 0.000 0.890 357 L HN 0.256 nan 8.230 nan 0.000 0.433 358 H N -1.886 116.701 119.070 -0.805 0.000 2.326 358 H HA -0.186 4.370 4.556 -0.001 0.000 0.301 358 H C 2.461 177.579 175.328 -0.350 0.000 1.081 358 H CA 0.995 56.624 56.048 -0.698 0.000 1.334 358 H CB 0.010 29.533 29.762 -0.397 0.000 1.385 358 H HN 0.487 nan 8.280 nan 0.000 0.504 359 Q N 1.052 120.791 119.800 -0.102 0.000 2.112 359 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 359 Q C 2.356 178.337 176.000 -0.031 0.000 0.987 359 Q CA 1.881 57.659 55.803 -0.042 0.000 0.858 359 Q CB -1.090 27.623 28.738 -0.040 0.000 0.905 359 Q HN 0.446 nan 8.270 nan 0.000 0.420 360 S N -0.740 114.906 115.700 -0.090 0.000 2.354 360 S HA -0.167 4.303 4.470 -0.001 0.000 0.219 360 S C 1.746 176.429 174.600 0.139 0.000 1.035 360 S CA 1.883 60.081 58.200 -0.004 0.000 1.037 360 S CB -0.580 62.598 63.200 -0.037 0.000 0.956 360 S HN 0.855 nan 8.310 nan 0.000 0.428 361 W N 2.221 123.544 121.300 0.038 0.000 2.341 361 W HA -0.044 4.615 4.660 -0.001 0.000 0.283 361 W C 2.890 179.414 176.519 0.008 0.000 1.215 361 W CA 1.099 58.454 57.345 0.017 0.000 1.211 361 W CB -1.534 27.928 29.460 0.003 0.000 1.131 361 W HN 0.577 nan 8.180 nan 0.000 0.552 362 K N 0.811 121.335 120.400 0.206 0.000 2.113 362 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 362 K C 1.394 178.052 176.600 0.097 0.000 1.047 362 K CA 1.922 58.282 56.287 0.122 0.000 0.928 362 K CB -1.620 30.922 32.500 0.070 0.000 0.716 362 K HN 0.388 nan 8.250 nan 0.000 0.446 363 T N 0.000 114.611 114.554 0.096 0.000 3.816 363 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 363 T CA 0.000 62.143 62.100 0.071 0.000 1.349 363 T CB 0.000 68.905 68.868 0.062 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658