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 1tnb_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 0.000 176.919 176.870 0.082 0.000 1.165 18 L CA 0.000 54.872 54.840 0.053 0.000 0.813 18 L CB 0.000 42.083 42.059 0.040 0.000 0.961 19 D N -0.457 119.989 120.400 0.078 0.000 2.228 19 D HA 0.344 4.984 4.640 -0.001 0.000 0.247 19 D C -0.487 175.917 176.300 0.173 0.000 0.995 19 D CA -0.343 53.725 54.000 0.114 0.000 0.903 19 D CB 1.554 42.394 40.800 0.067 0.000 1.205 19 D HN 0.207 nan 8.370 nan 0.000 0.459 20 F N 1.425 121.416 119.950 0.068 0.000 2.439 20 F HA 0.188 4.715 4.527 -0.001 0.000 0.356 20 F C -0.230 175.604 175.800 0.056 0.000 1.161 20 F CA -1.111 56.961 58.000 0.121 0.000 1.151 20 F CB 0.215 39.304 39.000 0.148 0.000 1.222 20 F HN 0.122 nan 8.300 nan 0.000 0.558 21 L N 7.758 128.717 121.223 -0.440 0.000 2.436 21 L HA 0.111 4.450 4.340 -0.001 0.000 0.244 21 L C 1.932 178.297 176.870 -0.842 0.000 1.396 21 L CA 0.517 55.015 54.840 -0.571 0.000 1.217 21 L CB -1.443 40.274 42.059 -0.569 0.000 1.420 21 L HN 0.681 nan 8.230 nan 0.000 0.434 22 R N 0.505 120.565 120.500 -0.733 0.000 2.133 22 R HA -0.223 4.117 4.340 -0.001 0.000 0.245 22 R C 1.304 177.442 176.300 -0.270 0.000 1.137 22 R CA 2.214 58.020 56.100 -0.489 0.000 0.947 22 R CB 0.157 30.413 30.300 -0.074 0.000 0.865 22 R HN 0.470 nan 8.270 nan 0.000 0.437 23 D N -0.337 119.935 120.400 -0.214 0.000 2.123 23 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 23 D C 2.000 178.184 176.300 -0.194 0.000 0.992 23 D CA 1.180 55.093 54.000 -0.144 0.000 0.833 23 D CB -0.279 40.454 40.800 -0.113 0.000 0.954 23 D HN 0.181 nan 8.370 nan 0.000 0.455 24 R N 0.176 120.474 120.500 -0.336 0.000 2.105 24 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 24 R C 2.098 178.186 176.300 -0.353 0.000 1.135 24 R CA 1.321 57.199 56.100 -0.371 0.000 0.967 24 R CB -0.286 29.701 30.300 -0.521 0.000 0.861 24 R HN 0.323 nan 8.270 nan 0.000 0.442 25 H N -0.995 117.906 119.070 -0.283 0.000 2.436 25 H HA 0.022 4.578 4.556 -0.001 0.000 0.294 25 H C 2.026 177.232 175.328 -0.204 0.000 1.048 25 H CA 1.478 57.323 56.048 -0.337 0.000 1.353 25 H CB -0.197 29.355 29.762 -0.350 0.000 1.414 25 H HN 0.061 nan 8.280 nan 0.000 0.536 26 V N 0.956 120.895 119.914 0.043 0.000 2.343 26 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 26 V C 2.642 178.792 176.094 0.093 0.000 1.051 26 V CA 1.761 64.140 62.300 0.131 0.000 1.036 26 V CB -0.410 31.463 31.823 0.085 0.000 0.654 26 V HN 0.185 nan 8.190 nan 0.000 0.451 27 R N -0.662 119.847 120.500 0.015 0.000 2.091 27 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 27 R C 2.117 178.422 176.300 0.009 0.000 1.136 27 R CA 1.926 58.023 56.100 -0.004 0.000 0.959 27 R CB -0.649 29.626 30.300 -0.043 0.000 0.856 27 R HN 0.534 nan 8.270 nan 0.000 0.437 28 F N -0.097 119.758 119.950 -0.158 0.000 2.069 28 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 28 F C 1.626 177.362 175.800 -0.106 0.000 1.113 28 F CA 1.696 59.582 58.000 -0.190 0.000 1.214 28 F CB -0.339 38.474 39.000 -0.312 0.000 0.978 28 F HN 0.005 nan 8.300 nan 0.000 0.474 29 F N 0.399 120.506 119.950 0.261 0.000 2.171 29 F HA -0.245 4.282 4.527 -0.001 0.000 0.300 29 F C 2.545 178.316 175.800 -0.049 0.000 1.090 29 F CA 1.122 59.190 58.000 0.115 0.000 1.293 29 F CB -0.558 38.522 39.000 0.133 0.000 1.013 29 F HN 0.062 nan 8.300 nan 0.000 0.486 30 Q N 0.134 120.012 119.800 0.129 0.000 2.084 30 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 30 Q C 2.235 178.192 176.000 -0.071 0.000 0.978 30 Q CA 1.277 57.089 55.803 0.016 0.000 0.844 30 Q CB -0.277 28.461 28.738 0.001 0.000 0.898 30 Q HN 0.443 nan 8.270 nan 0.000 0.426 31 R N -0.155 120.267 120.500 -0.131 0.000 2.096 31 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 31 R C 2.437 178.591 176.300 -0.244 0.000 1.127 31 R CA 1.184 57.163 56.100 -0.202 0.000 0.968 31 R CB -0.355 29.786 30.300 -0.265 0.000 0.861 31 R HN 0.310 nan 8.270 nan 0.000 0.440 32 C N 0.587 119.728 119.300 -0.265 0.000 2.425 32 C HA -0.049 4.411 4.460 -0.001 0.000 0.277 32 C C 2.299 177.185 174.990 -0.173 0.000 1.280 32 C CA 0.349 59.227 59.018 -0.233 0.000 1.744 32 C CB -0.697 26.973 27.740 -0.117 0.000 1.989 32 C HN 0.379 nan 8.230 nan 0.000 0.491 33 L N 0.811 121.947 121.223 -0.144 0.000 2.465 33 L HA -0.051 4.288 4.340 -0.001 0.000 0.224 33 L C 2.295 179.040 176.870 -0.209 0.000 1.145 33 L CA 1.523 56.253 54.840 -0.183 0.000 0.834 33 L CB -1.472 40.495 42.059 -0.153 0.000 0.944 33 L HN 0.576 nan 8.230 nan 0.000 0.451 34 Q N -1.220 118.473 119.800 -0.178 0.000 1.962 34 Q HA 0.147 4.487 4.340 -0.001 0.000 0.204 34 Q C -0.071 175.831 176.000 -0.163 0.000 0.979 34 Q CA 0.585 56.289 55.803 -0.165 0.000 0.847 34 Q CB 0.322 28.978 28.738 -0.136 0.000 0.906 34 Q HN 0.158 nan 8.270 nan 0.000 0.458 35 V N 1.143 120.963 119.914 -0.156 0.000 2.841 35 V HA 0.405 4.524 4.120 -0.001 0.000 0.310 35 V C -1.049 174.944 176.094 -0.168 0.000 1.090 35 V CA -0.668 61.550 62.300 -0.137 0.000 0.930 35 V CB 2.285 34.047 31.823 -0.102 0.000 1.014 35 V HN 0.230 nan 8.190 nan 0.000 0.425 36 L N 4.859 125.994 121.223 -0.147 0.000 2.342 36 L HA 0.649 4.988 4.340 -0.001 0.000 0.271 36 L C -2.322 174.510 176.870 -0.063 0.000 1.008 36 L CA -1.708 53.007 54.840 -0.208 0.000 0.818 36 L CB 2.311 44.236 42.059 -0.223 0.000 1.296 36 L HN 0.451 nan 8.230 nan 0.000 0.427 37 P HA 0.059 nan 4.420 nan 0.000 0.275 37 P C 0.257 177.706 177.300 0.248 0.000 1.228 37 P CA -0.337 62.847 63.100 0.140 0.000 0.786 37 P CB 1.147 32.956 31.700 0.180 0.000 0.927 38 E N 2.044 122.327 120.200 0.139 0.000 2.352 38 E HA -0.252 4.097 4.350 -0.001 0.000 0.203 38 E C 1.453 178.118 176.600 0.108 0.000 1.024 38 E CA 0.981 57.447 56.400 0.111 0.000 0.842 38 E CB 0.101 29.840 29.700 0.066 0.000 0.753 38 E HN 0.413 nan 8.360 nan 0.000 0.508 39 R N -0.901 119.672 120.500 0.121 0.000 2.316 39 R HA -0.115 4.225 4.340 -0.001 0.000 0.202 39 R C 0.576 176.711 176.300 -0.274 0.000 1.029 39 R CA 0.907 56.964 56.100 -0.071 0.000 1.018 39 R CB -0.222 29.993 30.300 -0.141 0.000 0.888 39 R HN 0.223 nan 8.270 nan 0.000 0.471 40 Y N 1.133 121.455 120.300 0.036 0.000 2.607 40 Y HA 0.181 4.730 4.550 -0.001 0.000 0.266 40 Y C 1.914 177.837 175.900 0.038 0.000 1.178 40 Y CA -0.379 57.748 58.100 0.045 0.000 1.226 40 Y CB 0.502 38.989 38.460 0.045 0.000 1.144 40 Y HN 0.153 nan 8.280 nan 0.000 0.528 41 S N -0.737 115.028 115.700 0.108 0.000 2.440 41 S HA -0.219 4.251 4.470 -0.001 0.000 0.238 41 S C 1.906 176.533 174.600 0.046 0.000 1.010 41 S CA 1.390 59.635 58.200 0.075 0.000 0.972 41 S CB -0.727 62.504 63.200 0.050 0.000 0.774 41 S HN 0.464 nan 8.310 nan 0.000 0.501 42 S N 0.963 116.684 115.700 0.035 0.000 2.603 42 S HA 0.246 4.715 4.470 -0.001 0.000 0.229 42 S C 1.230 175.850 174.600 0.033 0.000 0.972 42 S CA 0.203 58.416 58.200 0.022 0.000 0.935 42 S CB -0.579 62.632 63.200 0.017 0.000 0.769 42 S HN 0.580 nan 8.310 nan 0.000 0.536 43 L N 0.359 121.620 121.223 0.065 0.000 2.766 43 L HA 0.355 4.695 4.340 -0.001 0.000 0.242 43 L C 2.208 179.098 176.870 0.032 0.000 1.136 43 L CA 0.053 54.935 54.840 0.071 0.000 0.933 43 L CB -0.027 42.120 42.059 0.146 0.000 1.241 43 L HN 0.177 nan 8.230 nan 0.000 0.522 44 E N 1.429 121.636 120.200 0.011 0.000 2.086 44 E HA -0.258 4.091 4.350 -0.001 0.000 0.200 44 E C 1.873 178.422 176.600 -0.084 0.000 1.012 44 E CA 2.342 58.739 56.400 -0.005 0.000 0.812 44 E CB -0.147 29.542 29.700 -0.017 0.000 0.743 44 E HN 0.398 nan 8.360 nan 0.000 0.453 45 T N -2.699 111.710 114.554 -0.241 0.000 3.252 45 T HA 0.188 4.538 4.350 -0.001 0.000 0.250 45 T C 0.883 175.458 174.700 -0.208 0.000 1.123 45 T CA 0.492 62.363 62.100 -0.382 0.000 1.006 45 T CB 0.012 68.523 68.868 -0.596 0.000 0.992 45 T HN -0.002 nan 8.240 nan 0.000 0.547 46 S N 0.031 115.668 115.700 -0.105 0.000 2.960 46 S HA 0.295 4.765 4.470 -0.001 0.000 0.256 46 S C 1.477 176.067 174.600 -0.017 0.000 1.017 46 S CA -0.719 57.430 58.200 -0.086 0.000 1.144 46 S CB 0.281 63.450 63.200 -0.052 0.000 1.109 46 S HN 0.373 nan 8.310 nan 0.000 0.638 47 R N 0.965 121.493 120.500 0.047 0.000 2.139 47 R HA -0.083 4.257 4.340 -0.001 0.000 0.243 47 R C 1.961 178.354 176.300 0.154 0.000 1.145 47 R CA 1.141 57.315 56.100 0.123 0.000 0.976 47 R CB -0.396 30.036 30.300 0.221 0.000 0.866 47 R HN 0.256 nan 8.270 nan 0.000 0.449 48 L N 0.927 122.221 121.223 0.119 0.000 2.131 48 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 48 L C 2.322 179.147 176.870 -0.075 0.000 1.092 48 L CA 2.257 57.144 54.840 0.078 0.000 0.759 48 L CB -0.820 41.196 42.059 -0.071 0.000 0.903 48 L HN 0.301 nan 8.230 nan 0.000 0.435 49 T N -3.631 110.819 114.554 -0.173 0.000 2.951 49 T HA -0.079 4.271 4.350 -0.001 0.000 0.268 49 T C 1.919 176.290 174.700 -0.548 0.000 1.073 49 T CA 0.919 62.785 62.100 -0.391 0.000 1.134 49 T CB -0.376 68.269 68.868 -0.371 0.000 0.884 49 T HN 0.185 nan 8.240 nan 0.000 0.479 50 I N 2.233 122.666 120.570 -0.228 0.000 2.353 50 I HA 0.085 4.255 4.170 -0.001 0.000 0.248 50 I C 3.108 179.173 176.117 -0.088 0.000 1.119 50 I CA 0.978 62.233 61.300 -0.074 0.000 1.417 50 I CB -1.754 36.281 38.000 0.058 0.000 1.078 50 I HN 0.382 nan 8.210 nan 0.000 0.421 51 A N 0.881 123.659 122.820 -0.069 0.000 1.902 51 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 51 A C 2.298 179.786 177.584 -0.160 0.000 1.181 51 A CA 1.448 53.443 52.037 -0.070 0.000 0.623 51 A CB -1.089 17.966 19.000 0.091 0.000 0.818 51 A HN 0.386 nan 8.150 nan 0.000 0.443 52 F N -0.040 119.689 119.950 -0.367 0.000 2.095 52 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 52 F C 1.981 177.432 175.800 -0.581 0.000 1.104 52 F CA 1.672 59.374 58.000 -0.498 0.000 1.232 52 F CB -0.538 38.077 39.000 -0.642 0.000 0.987 52 F HN 0.261 nan 8.300 nan 0.000 0.475 53 F N 0.284 119.823 119.950 -0.685 0.000 2.126 53 F HA -0.245 4.281 4.527 -0.001 0.000 0.299 53 F C 2.629 177.861 175.800 -0.948 0.000 1.096 53 F CA 0.675 58.090 58.000 -0.974 0.000 1.255 53 F CB -0.900 37.877 39.000 -0.370 0.000 0.997 53 F HN 0.144 nan 8.300 nan 0.000 0.479 54 A N 0.393 122.965 122.820 -0.414 0.000 1.872 54 A HA -0.086 4.233 4.320 -0.001 0.000 0.214 54 A C 2.148 179.366 177.584 -0.610 0.000 1.187 54 A CA 1.117 52.848 52.037 -0.511 0.000 0.614 54 A CB -0.945 17.992 19.000 -0.105 0.000 0.826 54 A HN 0.341 nan 8.150 nan 0.000 0.442 55 L N -0.972 119.972 121.223 -0.465 0.000 2.005 55 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 55 L C 2.885 179.480 176.870 -0.458 0.000 1.072 55 L CA 1.573 56.191 54.840 -0.370 0.000 0.744 55 L CB -0.520 41.384 42.059 -0.259 0.000 0.895 55 L HN 0.460 nan 8.230 nan 0.000 0.433 56 S N -0.140 115.129 115.700 -0.720 0.000 2.419 56 S HA -0.108 4.362 4.470 -0.001 0.000 0.233 56 S C 1.924 176.285 174.600 -0.399 0.000 1.016 56 S CA 1.205 59.013 58.200 -0.654 0.000 0.974 56 S CB -0.321 62.106 63.200 -1.288 0.000 0.786 56 S HN 0.529 nan 8.310 nan 0.000 0.492 57 G N 1.338 109.758 108.800 -0.633 0.000 2.404 57 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.215 57 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.215 57 G C 1.381 176.089 174.900 -0.320 0.000 1.174 57 G CA 0.636 45.379 45.100 -0.596 0.000 0.780 57 G HN 0.503 nan 8.290 nan 0.000 0.537 58 L N 0.372 121.382 121.223 -0.355 0.000 2.083 58 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 58 L C 2.555 179.411 176.870 -0.023 0.000 1.083 58 L CA 1.245 56.067 54.840 -0.030 0.000 0.752 58 L CB -0.302 41.736 42.059 -0.034 0.000 0.899 58 L HN 0.183 nan 8.230 nan 0.000 0.433 59 D N 0.120 120.463 120.400 -0.094 0.000 2.097 59 D HA -0.253 4.386 4.640 -0.001 0.000 0.195 59 D C 2.132 178.423 176.300 -0.016 0.000 0.989 59 D CA 1.419 55.386 54.000 -0.055 0.000 0.827 59 D CB 0.054 40.802 40.800 -0.087 0.000 0.966 59 D HN 0.021 nan 8.370 nan 0.000 0.456 60 M N -0.383 119.204 119.600 -0.022 0.000 2.279 60 M HA 0.034 4.514 4.480 -0.001 0.000 0.264 60 M C 1.508 177.839 176.300 0.052 0.000 1.062 60 M CA 1.044 56.343 55.300 -0.002 0.000 1.099 60 M CB -0.009 32.565 32.600 -0.043 0.000 1.394 60 M HN 0.086 nan 8.290 nan 0.000 0.426 61 L N -1.318 119.967 121.223 0.103 0.000 2.607 61 L HA 0.111 4.451 4.340 -0.001 0.000 0.228 61 L C 0.134 177.070 176.870 0.111 0.000 1.123 61 L CA -0.157 54.780 54.840 0.162 0.000 0.890 61 L CB -0.375 41.835 42.059 0.252 0.000 1.103 61 L HN 0.246 nan 8.230 nan 0.000 0.468 62 D N 0.600 121.041 120.400 0.069 0.000 2.746 62 D HA -0.199 4.440 4.640 -0.001 0.000 0.241 62 D C 0.145 176.476 176.300 0.051 0.000 1.140 62 D CA 0.671 54.700 54.000 0.049 0.000 0.707 62 D CB -0.747 40.082 40.800 0.048 0.000 1.034 62 D HN 0.199 nan 8.370 nan 0.000 0.423 63 S N 0.163 115.893 115.700 0.050 0.000 3.021 63 S HA 0.185 4.655 4.470 -0.001 0.000 0.252 63 S C 1.495 176.113 174.600 0.029 0.000 0.996 63 S CA -0.593 57.636 58.200 0.048 0.000 1.084 63 S CB 0.222 63.468 63.200 0.077 0.000 1.021 63 S HN 0.411 nan 8.310 nan 0.000 0.566 64 L N 2.135 123.366 121.223 0.012 0.000 2.450 64 L HA -0.106 4.234 4.340 -0.001 0.000 0.224 64 L C 2.052 178.923 176.870 0.001 0.000 1.149 64 L CA 1.112 55.950 54.840 -0.004 0.000 0.816 64 L CB -0.256 41.794 42.059 -0.015 0.000 0.932 64 L HN 0.494 nan 8.230 nan 0.000 0.449 65 D N -0.068 120.338 120.400 0.009 0.000 2.317 65 D HA -0.117 4.522 4.640 -0.001 0.000 0.211 65 D C 1.729 178.032 176.300 0.005 0.000 0.966 65 D CA 1.067 55.071 54.000 0.008 0.000 0.876 65 D CB -0.177 40.629 40.800 0.010 0.000 0.927 65 D HN 0.382 nan 8.370 nan 0.000 0.519 66 V N -0.532 119.387 119.914 0.008 0.000 3.592 66 V HA 0.103 4.222 4.120 -0.001 0.000 0.272 66 V C 0.757 176.848 176.094 -0.005 0.000 1.228 66 V CA 0.087 62.389 62.300 0.004 0.000 1.173 66 V CB -1.107 30.723 31.823 0.013 0.000 0.873 66 V HN 0.182 nan 8.190 nan 0.000 0.476 67 V N -2.353 117.557 119.914 -0.008 0.000 3.040 67 V HA 0.619 4.738 4.120 -0.001 0.000 0.312 67 V C -0.354 175.735 176.094 -0.009 0.000 1.115 67 V CA -0.960 61.330 62.300 -0.017 0.000 0.998 67 V CB 1.920 33.726 31.823 -0.028 0.000 1.042 67 V HN 0.236 nan 8.190 nan 0.000 0.433 68 N N 2.258 120.953 118.700 -0.009 0.000 2.555 68 N HA 0.251 4.990 4.740 -0.001 0.000 0.244 68 N C 0.871 176.392 175.510 0.019 0.000 1.114 68 N CA -0.020 53.033 53.050 0.006 0.000 0.963 68 N CB 0.837 39.327 38.487 0.006 0.000 1.276 68 N HN 0.822 nan 8.380 nan 0.000 0.510 69 K N 1.459 121.873 120.400 0.023 0.000 2.127 69 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 69 K C 0.681 177.320 176.600 0.065 0.000 1.047 69 K CA 1.367 57.675 56.287 0.036 0.000 0.927 69 K CB 0.249 32.768 32.500 0.031 0.000 0.716 69 K HN 0.517 nan 8.250 nan 0.000 0.450 70 D N 1.051 121.490 120.400 0.065 0.000 2.097 70 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 70 D C 1.584 177.955 176.300 0.118 0.000 0.989 70 D CA 1.176 55.230 54.000 0.089 0.000 0.827 70 D CB -0.219 40.624 40.800 0.071 0.000 0.966 70 D HN 0.166 nan 8.370 nan 0.000 0.456 71 D N 0.802 121.259 120.400 0.095 0.000 2.092 71 D HA -0.100 4.539 4.640 -0.001 0.000 0.193 71 D C 2.351 178.758 176.300 0.178 0.000 0.994 71 D CA 0.489 54.559 54.000 0.117 0.000 0.828 71 D CB -0.378 40.456 40.800 0.056 0.000 0.963 71 D HN 0.277 nan 8.370 nan 0.000 0.450 72 I N 0.801 121.451 120.570 0.134 0.000 2.286 72 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 72 I C 2.409 178.688 176.117 0.269 0.000 1.115 72 I CA 0.717 62.130 61.300 0.189 0.000 1.392 72 I CB -0.214 37.839 38.000 0.087 0.000 1.065 72 I HN -0.021 nan 8.210 nan 0.000 0.418 73 I N 0.471 121.158 120.570 0.195 0.000 2.286 73 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 73 I C 2.509 178.799 176.117 0.287 0.000 1.115 73 I CA 1.162 62.578 61.300 0.193 0.000 1.392 73 I CB -0.398 37.721 38.000 0.198 0.000 1.065 73 I HN 0.248 nan 8.210 nan 0.000 0.418 74 E N -0.076 120.312 120.200 0.314 0.000 2.106 74 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 74 E C 1.727 178.538 176.600 0.352 0.000 0.984 74 E CA 1.095 57.699 56.400 0.340 0.000 0.806 74 E CB -0.402 29.506 29.700 0.346 0.000 0.750 74 E HN 0.610 nan 8.360 nan 0.000 0.458 75 W N 1.847 123.287 121.300 0.233 0.000 2.355 75 W HA -0.123 4.537 4.660 -0.001 0.000 0.309 75 W C 1.973 178.556 176.519 0.107 0.000 1.206 75 W CA 1.396 58.881 57.345 0.233 0.000 1.284 75 W CB -0.421 29.145 29.460 0.177 0.000 1.145 75 W HN -0.071 nan 8.180 nan 0.000 0.502 76 I N -0.583 120.009 120.570 0.038 0.000 2.179 76 I HA -0.370 3.800 4.170 -0.001 0.000 0.242 76 I C 2.111 178.131 176.117 -0.162 0.000 1.088 76 I CA 1.486 62.644 61.300 -0.236 0.000 1.357 76 I CB -0.951 36.954 38.000 -0.157 0.000 1.051 76 I HN -0.067 nan 8.210 nan 0.000 0.409 77 Y N 1.164 121.458 120.300 -0.010 0.000 2.403 77 Y HA -0.206 4.344 4.550 -0.001 0.000 0.291 77 Y C 2.913 178.667 175.900 -0.244 0.000 1.143 77 Y CA 1.351 59.425 58.100 -0.042 0.000 1.257 77 Y CB -0.598 37.843 38.460 -0.032 0.000 0.984 77 Y HN 0.271 nan 8.280 nan 0.000 0.550 78 S N -1.060 114.495 115.700 -0.242 0.000 2.555 78 S HA -0.040 4.429 4.470 -0.001 0.000 0.230 78 S C 1.425 175.786 174.600 -0.399 0.000 0.978 78 S CA 0.564 58.465 58.200 -0.499 0.000 0.934 78 S CB -0.600 62.033 63.200 -0.945 0.000 0.766 78 S HN 0.487 nan 8.310 nan 0.000 0.533 79 L N 0.447 121.460 121.223 -0.349 0.000 2.607 79 L HA 0.310 4.649 4.340 -0.001 0.000 0.228 79 L C 1.177 177.843 176.870 -0.339 0.000 1.123 79 L CA -0.072 54.590 54.840 -0.297 0.000 0.890 79 L CB -0.063 41.819 42.059 -0.295 0.000 1.103 79 L HN 0.392 nan 8.230 nan 0.000 0.468 80 Q N 1.308 120.784 119.800 -0.540 0.000 2.288 80 Q HA 0.199 4.538 4.340 -0.001 0.000 0.258 80 Q C -0.676 175.006 176.000 -0.530 0.000 0.957 80 Q CA -0.273 54.948 55.803 -0.969 0.000 0.919 80 Q CB 1.562 29.680 28.738 -1.033 0.000 1.185 80 Q HN -0.024 nan 8.270 nan 0.000 0.408 81 V N 7.009 126.646 119.914 -0.463 0.000 2.338 81 V HA 0.145 4.264 4.120 -0.001 0.000 0.255 81 V C 0.202 176.148 176.094 -0.247 0.000 1.082 81 V CA -0.095 62.038 62.300 -0.278 0.000 0.951 81 V CB -0.058 31.646 31.823 -0.198 0.000 1.102 81 V HN 0.721 nan 8.190 nan 0.000 0.489 82 L N 7.872 128.966 121.223 -0.215 0.000 2.418 82 L HA 0.437 4.777 4.340 -0.001 0.000 0.265 82 L C -1.803 174.992 176.870 -0.124 0.000 1.143 82 L CA -1.762 52.977 54.840 -0.169 0.000 0.809 82 L CB 1.040 43.006 42.059 -0.155 0.000 1.124 82 L HN 0.364 nan 8.230 nan 0.000 0.456 83 P HA 0.069 nan 4.420 nan 0.000 0.271 83 P C -0.478 176.777 177.300 -0.075 0.000 1.216 83 P CA -0.360 62.690 63.100 -0.083 0.000 0.776 83 P CB 0.636 32.292 31.700 -0.073 0.000 0.881 84 T N -1.658 112.857 114.554 -0.065 0.000 2.754 84 T HA 0.278 4.627 4.350 -0.001 0.000 0.286 84 T C 1.744 176.413 174.700 -0.052 0.000 0.997 84 T CA 0.254 62.319 62.100 -0.057 0.000 0.982 84 T CB -0.308 68.529 68.868 -0.050 0.000 1.027 84 T HN 0.438 nan 8.240 nan 0.000 0.529 85 E N 1.196 121.368 120.200 -0.047 0.000 2.048 85 E HA -0.276 4.073 4.350 -0.001 0.000 0.202 85 E C 1.607 178.183 176.600 -0.040 0.000 1.021 85 E CA 2.077 58.452 56.400 -0.042 0.000 0.825 85 E CB -1.611 28.067 29.700 -0.037 0.000 0.756 85 E HN 0.982 nan 8.360 nan 0.000 0.454 86 D N -0.442 119.935 120.400 -0.038 0.000 2.371 86 D HA -0.101 4.539 4.640 -0.001 0.000 0.221 86 D C 0.569 176.846 176.300 -0.038 0.000 0.986 86 D CA 0.584 54.562 54.000 -0.036 0.000 0.899 86 D CB -0.460 40.320 40.800 -0.035 0.000 0.902 86 D HN 0.560 nan 8.370 nan 0.000 0.530 87 R N -0.427 120.047 120.500 -0.043 0.000 3.627 87 R HA -0.170 4.170 4.340 -0.001 0.000 0.281 87 R C 0.794 177.069 176.300 -0.043 0.000 1.140 87 R CA 0.865 56.938 56.100 -0.045 0.000 0.761 87 R CB -2.960 27.314 30.300 -0.043 0.000 1.181 87 R HN 0.468 nan 8.270 nan 0.000 0.472 88 S N 0.103 115.778 115.700 -0.042 0.000 2.593 88 S HA -0.043 4.426 4.470 -0.001 0.000 0.217 88 S C 1.095 175.668 174.600 -0.044 0.000 0.966 88 S CA 0.418 58.593 58.200 -0.041 0.000 0.914 88 S CB 0.060 63.236 63.200 -0.040 0.000 0.776 88 S HN 0.554 nan 8.310 nan 0.000 0.523 89 N N 1.194 119.865 118.700 -0.048 0.000 2.328 89 N HA 0.207 4.946 4.740 -0.001 0.000 0.247 89 N C 0.924 176.403 175.510 -0.053 0.000 1.165 89 N CA -0.357 52.662 53.050 -0.052 0.000 0.873 89 N CB -0.442 38.011 38.487 -0.057 0.000 1.125 89 N HN 0.330 nan 8.380 nan 0.000 0.513 90 L N 0.275 121.469 121.223 -0.048 0.000 2.042 90 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 90 L C 0.974 177.819 176.870 -0.042 0.000 1.076 90 L CA 1.444 56.256 54.840 -0.047 0.000 0.749 90 L CB -0.283 41.752 42.059 -0.041 0.000 0.893 90 L HN 0.084 nan 8.230 nan 0.000 0.432 91 D N -0.094 120.284 120.400 -0.037 0.000 2.403 91 D HA -0.109 4.530 4.640 -0.001 0.000 0.227 91 D C 1.628 177.908 176.300 -0.033 0.000 0.995 91 D CA 0.841 54.822 54.000 -0.031 0.000 0.928 91 D CB 0.036 40.819 40.800 -0.028 0.000 0.887 91 D HN 0.353 nan 8.370 nan 0.000 0.529 92 R N -0.885 119.590 120.500 -0.042 0.000 2.535 92 R HA 0.203 4.542 4.340 -0.001 0.000 0.323 92 R C 0.129 176.395 176.300 -0.057 0.000 0.979 92 R CA -0.229 55.844 56.100 -0.045 0.000 1.120 92 R CB 0.519 30.791 30.300 -0.047 0.000 1.306 92 R HN 0.050 nan 8.270 nan 0.000 0.540 93 C N 0.751 120.015 119.300 -0.061 0.000 2.595 93 C HA 0.737 5.196 4.460 -0.001 0.000 0.384 93 C C 1.409 176.361 174.990 -0.063 0.000 1.289 93 C CA 0.302 59.269 59.018 -0.084 0.000 2.372 93 C CB 0.905 28.592 27.740 -0.088 0.000 2.593 93 C HN 0.776 nan 8.230 nan 0.000 0.639 94 G N 0.571 109.311 108.800 -0.099 0.000 2.366 94 G HA2 0.270 4.229 3.960 -0.001 0.000 0.190 94 G HA3 0.270 4.229 3.960 -0.001 0.000 0.190 94 G C -1.598 173.239 174.900 -0.105 0.000 1.299 94 G CA -0.546 44.561 45.100 0.011 0.000 1.056 94 G HN 0.431 nan 8.290 nan 0.000 0.468 95 F N 1.158 121.062 119.950 -0.075 0.000 2.561 95 F HA 0.778 5.305 4.527 -0.001 0.000 0.321 95 F C 0.887 176.643 175.800 -0.074 0.000 1.065 95 F CA -0.738 57.200 58.000 -0.103 0.000 0.934 95 F CB 2.059 40.973 39.000 -0.143 0.000 1.215 95 F HN 0.417 nan 8.300 nan 0.000 0.471 96 R N 0.000 120.539 120.500 0.065 0.000 2.573 96 R HA 0.484 4.823 4.340 -0.001 0.000 0.272 96 R C 0.991 177.317 176.300 0.044 0.000 1.009 96 R CA -0.340 55.789 56.100 0.048 0.000 1.059 96 R CB 0.652 30.933 30.300 -0.031 0.000 1.112 96 R HN 0.902 nan 8.270 nan 0.000 0.517 97 G N -0.036 108.812 108.800 0.080 0.000 2.464 97 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.217 97 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.217 97 G C 0.309 175.245 174.900 0.059 0.000 1.138 97 G CA 0.921 46.027 45.100 0.010 0.000 0.793 97 G HN 0.638 nan 8.290 nan 0.000 0.539 98 S N -1.967 113.826 115.700 0.154 0.000 2.694 98 S HA 0.343 4.813 4.470 -0.001 0.000 0.273 98 S C 0.426 175.124 174.600 0.164 0.000 1.180 98 S CA 0.488 58.797 58.200 0.182 0.000 0.864 98 S CB 0.733 64.100 63.200 0.278 0.000 1.198 98 S HN 0.490 nan 8.310 nan 0.000 0.499 99 S N 0.230 116.031 115.700 0.170 0.000 2.660 99 S HA 0.116 4.585 4.470 -0.001 0.000 0.227 99 S C 1.335 175.966 174.600 0.052 0.000 0.948 99 S CA 0.194 58.435 58.200 0.069 0.000 0.948 99 S CB -1.332 61.947 63.200 0.132 0.000 0.779 99 S HN 0.996 nan 8.310 nan 0.000 0.487 100 Y N 0.788 121.110 120.300 0.037 0.000 2.446 100 Y HA 0.052 4.601 4.550 -0.001 0.000 0.287 100 Y C 1.448 177.361 175.900 0.022 0.000 1.159 100 Y CA 0.377 58.498 58.100 0.035 0.000 1.297 100 Y CB -0.689 37.789 38.460 0.030 0.000 0.974 100 Y HN 0.304 nan 8.280 nan 0.000 0.557 101 L N 0.374 121.230 121.223 -0.612 0.000 2.478 101 L HA 0.157 4.496 4.340 -0.001 0.000 0.223 101 L C 1.800 178.591 176.870 -0.132 0.000 1.140 101 L CA 1.020 55.599 54.840 -0.434 0.000 0.842 101 L CB -0.624 41.060 42.059 -0.625 0.000 0.953 101 L HN 0.678 nan 8.230 nan 0.000 0.452 102 G N 0.743 109.496 108.800 -0.078 0.000 2.132 102 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.234 102 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.234 102 G C 0.234 175.146 174.900 0.021 0.000 0.989 102 G CA -0.313 44.792 45.100 0.010 0.000 0.676 102 G HN 0.261 nan 8.290 nan 0.000 0.522 103 I N 2.753 123.308 120.570 -0.025 0.000 2.556 103 I HA 0.201 4.370 4.170 -0.001 0.000 0.284 103 I C -0.831 175.298 176.117 0.019 0.000 1.114 103 I CA -1.648 59.649 61.300 -0.005 0.000 1.418 103 I CB 0.662 38.621 38.000 -0.069 0.000 1.394 103 I HN 0.021 nan 8.210 nan 0.000 0.552 104 P HA -0.093 nan 4.420 nan 0.000 0.264 104 P C -0.411 176.945 177.300 0.093 0.000 1.193 104 P CA -0.080 63.065 63.100 0.076 0.000 0.763 104 P CB 0.289 32.024 31.700 0.058 0.000 0.810 105 F N 3.853 123.806 119.950 0.005 0.000 2.580 105 F HA -0.041 4.485 4.527 -0.001 0.000 0.398 105 F C 0.533 176.333 175.800 -0.000 0.000 1.023 105 F CA 0.893 58.898 58.000 0.009 0.000 1.188 105 F CB -0.079 38.943 39.000 0.037 0.000 1.005 105 F HN 0.359 nan 8.300 nan 0.000 0.546 106 N N 7.815 126.222 118.700 -0.488 0.000 2.664 106 N HA 0.275 5.014 4.740 -0.001 0.000 0.268 106 N C -2.898 172.344 175.510 -0.446 0.000 1.222 106 N CA -1.924 50.928 53.050 -0.330 0.000 0.805 106 N CB 1.302 39.690 38.487 -0.165 0.000 1.399 106 N HN 0.165 nan 8.380 nan 0.000 0.547 107 P HA 0.059 nan 4.420 nan 0.000 0.238 107 P C -0.664 176.538 177.300 -0.164 0.000 1.649 107 P CA 0.208 63.149 63.100 -0.265 0.000 0.960 107 P CB -0.643 31.000 31.700 -0.096 0.000 1.911 108 S N -0.931 114.663 115.700 -0.177 0.000 3.549 108 S HA -0.232 4.238 4.470 -0.001 0.000 0.366 108 S C 1.441 175.933 174.600 -0.180 0.000 1.012 108 S CA 1.635 59.731 58.200 -0.173 0.000 1.141 108 S CB -1.679 61.423 63.200 -0.163 0.000 0.910 108 S HN 0.724 nan 8.310 nan 0.000 0.471 109 K N 0.281 120.596 120.400 -0.142 0.000 2.190 109 K HA 0.192 4.512 4.320 -0.001 0.000 0.202 109 K C 0.560 177.106 176.600 -0.089 0.000 1.045 109 K CA 1.087 57.309 56.287 -0.108 0.000 0.976 109 K CB -0.101 32.357 32.500 -0.070 0.000 0.849 109 K HN 0.597 nan 8.250 nan 0.000 0.468 110 N N 0.705 119.356 118.700 -0.083 0.000 2.502 110 N HA 0.383 5.123 4.740 -0.001 0.000 0.280 110 N C -2.664 172.798 175.510 -0.080 0.000 1.223 110 N CA -1.770 51.239 53.050 -0.069 0.000 0.966 110 N CB 0.871 39.327 38.487 -0.052 0.000 1.203 110 N HN 0.151 nan 8.380 nan 0.000 0.565 111 P HA 0.118 nan 4.420 nan 0.000 0.272 111 P C 0.111 177.365 177.300 -0.076 0.000 1.240 111 P CA -0.250 62.807 63.100 -0.072 0.000 0.791 111 P CB 0.208 31.872 31.700 -0.059 0.000 0.978 112 G N 0.454 109.205 108.800 -0.081 0.000 2.380 112 G HA2 0.328 4.288 3.960 -0.001 0.000 0.242 112 G HA3 0.328 4.288 3.960 -0.001 0.000 0.242 112 G C 0.183 175.046 174.900 -0.061 0.000 1.298 112 G CA -0.179 44.872 45.100 -0.082 0.000 0.878 112 G HN 0.629 nan 8.290 nan 0.000 0.542 113 T N 0.229 114.752 114.554 -0.053 0.000 2.738 113 T HA 0.620 4.969 4.350 -0.001 0.000 0.298 113 T C 0.669 175.363 174.700 -0.011 0.000 0.962 113 T CA -0.063 62.019 62.100 -0.030 0.000 0.972 113 T CB 1.192 70.048 68.868 -0.020 0.000 0.928 113 T HN 1.077 nan 8.240 nan 0.000 0.474 114 A N 3.310 126.121 122.820 -0.015 0.000 2.586 114 A HA 0.326 4.645 4.320 -0.001 0.000 0.231 114 A C 0.358 177.973 177.584 0.050 0.000 1.055 114 A CA 0.150 52.184 52.037 -0.004 0.000 0.756 114 A CB -0.174 18.808 19.000 -0.030 0.000 0.988 114 A HN 1.110 nan 8.150 nan 0.000 0.509 115 H N 3.074 122.099 119.070 -0.074 0.000 3.163 115 H HA 0.218 4.774 4.556 -0.001 0.000 0.322 115 H C -2.314 172.948 175.328 -0.110 0.000 1.047 115 H CA -0.823 55.185 56.048 -0.065 0.000 1.418 115 H CB 1.767 31.499 29.762 -0.050 0.000 2.016 115 H HN 0.440 nan 8.280 nan 0.000 0.454 116 P HA -0.149 nan 4.420 nan 0.000 0.218 116 P C 0.192 177.211 177.300 -0.468 0.000 1.146 116 P CA 1.448 64.379 63.100 -0.283 0.000 0.820 116 P CB 0.270 31.722 31.700 -0.414 0.000 0.778 117 Y N -1.428 119.092 120.300 0.366 0.000 2.675 117 Y HA 0.315 4.864 4.550 -0.001 0.000 0.248 117 Y C 0.261 176.107 175.900 -0.090 0.000 1.161 117 Y CA -1.073 57.095 58.100 0.114 0.000 1.203 117 Y CB 0.023 38.561 38.460 0.129 0.000 1.262 117 Y HN -0.114 nan 8.280 nan 0.000 0.544 118 D N 0.883 121.224 120.400 -0.098 0.000 2.313 118 D HA 0.496 5.135 4.640 -0.001 0.000 0.239 118 D C -0.443 175.796 176.300 -0.101 0.000 1.142 118 D CA 0.370 54.235 54.000 -0.226 0.000 0.847 118 D CB 0.748 41.349 40.800 -0.333 0.000 1.082 118 D HN -0.001 nan 8.370 nan 0.000 0.480 119 S N 1.287 116.947 115.700 -0.067 0.000 2.638 119 S HA 0.801 5.270 4.470 -0.001 0.000 0.274 119 S C 0.044 174.634 174.600 -0.017 0.000 1.157 119 S CA -0.879 57.298 58.200 -0.039 0.000 0.826 119 S CB 1.624 64.820 63.200 -0.007 0.000 1.139 119 S HN 0.492 nan 8.310 nan 0.000 0.474 120 G N 0.106 108.897 108.800 -0.015 0.000 2.580 120 G HA2 0.489 4.448 3.960 -0.001 0.000 0.278 120 G HA3 0.489 4.448 3.960 -0.001 0.000 0.278 120 G C -1.017 173.924 174.900 0.068 0.000 1.212 120 G CA -0.088 45.028 45.100 0.026 0.000 0.939 120 G HN 0.631 nan 8.290 nan 0.000 0.513 121 H N 0.821 119.886 119.070 -0.008 0.000 2.658 121 H HA 0.224 4.780 4.556 -0.001 0.000 0.337 121 H C 1.079 176.367 175.328 -0.067 0.000 1.009 121 H CA -0.692 55.325 56.048 -0.052 0.000 1.231 121 H CB 1.797 31.544 29.762 -0.025 0.000 1.508 121 H HN 0.394 nan 8.280 nan 0.000 0.517 122 I N 4.006 124.399 120.570 -0.296 0.000 2.181 122 I HA -0.361 3.808 4.170 -0.001 0.000 0.247 122 I C 1.920 178.066 176.117 0.048 0.000 1.081 122 I CA 2.012 63.209 61.300 -0.171 0.000 1.340 122 I CB -0.058 37.744 38.000 -0.329 0.000 1.036 122 I HN 0.708 nan 8.210 nan 0.000 0.417 123 A N -0.213 122.760 122.820 0.256 0.000 2.014 123 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 123 A C 2.098 179.779 177.584 0.161 0.000 1.163 123 A CA 1.114 53.361 52.037 0.350 0.000 0.652 123 A CB -0.273 19.011 19.000 0.473 0.000 0.808 123 A HN 0.432 nan 8.150 nan 0.000 0.449 124 M N -0.764 118.936 119.600 0.167 0.000 2.334 124 M HA -0.003 4.476 4.480 -0.001 0.000 0.266 124 M C 1.977 178.229 176.300 -0.081 0.000 1.082 124 M CA 1.491 56.785 55.300 -0.010 0.000 1.141 124 M CB -1.920 30.703 32.600 0.038 0.000 1.380 124 M HN 0.317 nan 8.290 nan 0.000 0.440 125 T N 0.427 114.995 114.554 0.023 0.000 2.777 125 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 125 T C 1.691 176.282 174.700 -0.181 0.000 1.040 125 T CA 1.333 63.421 62.100 -0.020 0.000 1.141 125 T CB -0.422 68.506 68.868 0.100 0.000 0.868 125 T HN 0.354 nan 8.240 nan 0.000 0.444 126 Y N 3.121 123.297 120.300 -0.207 0.000 2.070 126 Y HA -0.203 4.347 4.550 -0.001 0.000 0.279 126 Y C 2.679 178.373 175.900 -0.342 0.000 1.134 126 Y CA 1.942 59.888 58.100 -0.257 0.000 1.113 126 Y CB -1.325 37.004 38.460 -0.220 0.000 0.981 126 Y HN 0.287 nan 8.280 nan 0.000 0.487 127 T N -1.838 112.144 114.554 -0.953 0.000 2.881 127 T HA -0.058 4.291 4.350 -0.001 0.000 0.270 127 T C 2.202 176.530 174.700 -0.621 0.000 1.068 127 T CA 1.144 62.606 62.100 -1.063 0.000 1.131 127 T CB -1.377 66.993 68.868 -0.831 0.000 0.871 127 T HN 0.458 nan 8.240 nan 0.000 0.479 128 G N 1.917 110.358 108.800 -0.598 0.000 2.453 128 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.215 128 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.215 128 G C 1.490 175.965 174.900 -0.708 0.000 1.201 128 G CA 0.715 45.368 45.100 -0.744 0.000 0.784 128 G HN 0.503 nan 8.290 nan 0.000 0.545 129 L N 0.559 121.373 121.223 -0.683 0.000 2.012 129 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 129 L C 3.113 179.841 176.870 -0.238 0.000 1.073 129 L CA 1.407 56.010 54.840 -0.395 0.000 0.748 129 L CB -0.558 41.365 42.059 -0.227 0.000 0.891 129 L HN 0.342 nan 8.230 nan 0.000 0.431 130 S N -0.905 114.642 115.700 -0.256 0.000 2.359 130 S HA -0.244 4.226 4.470 -0.001 0.000 0.224 130 S C 2.186 176.746 174.600 -0.068 0.000 1.035 130 S CA 1.728 59.844 58.200 -0.141 0.000 1.018 130 S CB -0.347 62.662 63.200 -0.318 0.000 0.876 130 S HN 0.506 nan 8.310 nan 0.000 0.448 131 C N 1.019 120.248 119.300 -0.118 0.000 2.429 131 C HA 0.029 4.488 4.460 -0.001 0.000 0.277 131 C C 2.539 177.474 174.990 -0.092 0.000 1.262 131 C CA 0.692 59.665 59.018 -0.075 0.000 1.733 131 C CB -1.589 26.098 27.740 -0.089 0.000 2.010 131 C HN 0.591 nan 8.230 nan 0.000 0.483 132 L N 0.378 121.508 121.223 -0.155 0.000 2.012 132 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 132 L C 2.393 179.240 176.870 -0.039 0.000 1.073 132 L CA 1.686 56.453 54.840 -0.121 0.000 0.748 132 L CB -0.567 41.372 42.059 -0.201 0.000 0.891 132 L HN 0.373 nan 8.230 nan 0.000 0.431 133 I N -0.254 120.296 120.570 -0.033 0.000 2.179 133 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 133 I C 2.432 178.543 176.117 -0.010 0.000 1.088 133 I CA 1.501 62.797 61.300 -0.006 0.000 1.357 133 I CB -0.271 37.726 38.000 -0.004 0.000 1.051 133 I HN 0.190 nan 8.210 nan 0.000 0.409 134 I N 0.554 121.113 120.570 -0.017 0.000 2.264 134 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 134 I C 2.150 178.252 176.117 -0.024 0.000 1.111 134 I CA 1.470 62.755 61.300 -0.026 0.000 1.382 134 I CB -0.230 37.738 38.000 -0.054 0.000 1.060 134 I HN 0.234 nan 8.210 nan 0.000 0.418 135 L N 0.231 121.443 121.223 -0.018 0.000 2.599 135 L HA 0.112 4.452 4.340 -0.001 0.000 0.230 135 L C 1.642 178.523 176.870 0.018 0.000 1.141 135 L CA 0.675 55.514 54.840 -0.002 0.000 0.877 135 L CB -0.298 41.765 42.059 0.007 0.000 1.009 135 L HN 0.528 nan 8.230 nan 0.000 0.447 136 G N -0.623 108.188 108.800 0.017 0.000 2.195 136 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.246 136 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.246 136 G C 0.264 175.196 174.900 0.054 0.000 0.984 136 G CA 0.129 45.246 45.100 0.028 0.000 0.633 136 G HN 0.392 nan 8.290 nan 0.000 0.525 137 D N 1.052 121.496 120.400 0.074 0.000 2.378 137 D HA 0.250 4.890 4.640 -0.001 0.000 0.238 137 D C 1.136 177.517 176.300 0.136 0.000 1.180 137 D CA 0.835 54.912 54.000 0.128 0.000 0.895 137 D CB 0.573 41.479 40.800 0.176 0.000 1.192 137 D HN 0.405 nan 8.370 nan 0.000 0.438 138 D N 0.766 121.274 120.400 0.180 0.000 2.368 138 D HA 0.064 4.704 4.640 -0.001 0.000 0.218 138 D C 0.935 177.437 176.300 0.336 0.000 1.112 138 D CA -0.339 53.793 54.000 0.219 0.000 0.834 138 D CB -0.002 40.917 40.800 0.198 0.000 0.953 138 D HN 0.237 nan 8.370 nan 0.000 0.505 139 L N 0.313 121.729 121.223 0.321 0.000 4.429 139 L HA -0.307 4.032 4.340 -0.001 0.000 0.422 139 L C 1.777 178.797 176.870 0.250 0.000 1.149 139 L CA 1.071 56.118 54.840 0.346 0.000 0.972 139 L CB -2.925 39.372 42.059 0.398 0.000 2.059 139 L HN 0.373 nan 8.230 nan 0.000 0.870 140 S N -1.364 114.450 115.700 0.191 0.000 2.402 140 S HA -0.115 4.355 4.470 -0.001 0.000 0.229 140 S C 1.695 176.290 174.600 -0.009 0.000 1.021 140 S CA 1.212 59.447 58.200 0.059 0.000 0.974 140 S CB -0.198 63.029 63.200 0.045 0.000 0.800 140 S HN 0.638 nan 8.310 nan 0.000 0.484 141 R N 0.703 121.185 120.500 -0.030 0.000 2.310 141 R HA 0.318 4.657 4.340 -0.001 0.000 0.202 141 R C -0.551 175.778 176.300 0.048 0.000 0.933 141 R CA -0.064 55.917 56.100 -0.198 0.000 1.054 141 R CB 0.154 29.962 30.300 -0.821 0.000 0.985 141 R HN 0.256 nan 8.270 nan 0.000 0.489 142 V N 1.733 121.774 119.914 0.212 0.000 2.461 142 V HA 0.009 4.129 4.120 -0.001 0.000 0.275 142 V C 0.301 176.422 176.094 0.046 0.000 1.047 142 V CA -0.548 61.891 62.300 0.231 0.000 0.955 142 V CB 1.421 33.404 31.823 0.267 0.000 0.988 142 V HN 0.109 nan 8.190 nan 0.000 0.471 143 D N 4.783 125.184 120.400 0.001 0.000 2.608 143 D HA 0.086 4.725 4.640 -0.001 0.000 0.224 143 D C 1.326 177.596 176.300 -0.050 0.000 1.123 143 D CA -0.030 53.938 54.000 -0.053 0.000 1.030 143 D CB 0.346 41.100 40.800 -0.076 0.000 1.093 143 D HN 0.520 nan 8.370 nan 0.000 0.497 144 K N 0.950 121.307 120.400 -0.072 0.000 2.077 144 K HA -0.218 4.102 4.320 -0.001 0.000 0.213 144 K C 1.530 178.082 176.600 -0.080 0.000 1.051 144 K CA 1.154 57.388 56.287 -0.089 0.000 0.929 144 K CB 0.231 32.621 32.500 -0.182 0.000 0.715 144 K HN 0.321 nan 8.250 nan 0.000 0.451 145 E N 0.254 120.402 120.200 -0.087 0.000 2.072 145 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 145 E C 2.076 178.643 176.600 -0.055 0.000 0.985 145 E CA 1.179 57.537 56.400 -0.070 0.000 0.801 145 E CB -0.229 29.428 29.700 -0.071 0.000 0.750 145 E HN 0.354 nan 8.360 nan 0.000 0.452 146 A N 0.799 123.585 122.820 -0.057 0.000 1.902 146 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 146 A C 2.657 180.215 177.584 -0.043 0.000 1.181 146 A CA 1.497 53.501 52.037 -0.055 0.000 0.623 146 A CB -0.949 18.009 19.000 -0.071 0.000 0.818 146 A HN 0.345 nan 8.150 nan 0.000 0.443 147 C N -0.733 118.549 119.300 -0.031 0.000 2.432 147 C HA -0.071 4.389 4.460 -0.001 0.000 0.277 147 C C 2.643 177.622 174.990 -0.017 0.000 1.249 147 C CA 1.047 60.062 59.018 -0.006 0.000 1.725 147 C CB -1.537 26.225 27.740 0.037 0.000 2.028 147 C HN 0.630 nan 8.230 nan 0.000 0.477 148 L N 1.009 122.213 121.223 -0.031 0.000 2.083 148 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 148 L C 2.858 179.721 176.870 -0.011 0.000 1.083 148 L CA 1.542 56.364 54.840 -0.031 0.000 0.752 148 L CB -0.766 41.267 42.059 -0.044 0.000 0.899 148 L HN 0.364 nan 8.230 nan 0.000 0.433 149 A N 0.353 123.162 122.820 -0.018 0.000 1.902 149 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 149 A C 2.422 180.002 177.584 -0.007 0.000 1.181 149 A CA 1.704 53.733 52.037 -0.014 0.000 0.623 149 A CB -1.209 17.775 19.000 -0.026 0.000 0.818 149 A HN 0.428 nan 8.150 nan 0.000 0.443 150 G N -0.436 108.357 108.800 -0.012 0.000 2.418 150 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 150 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 150 G C 1.589 176.497 174.900 0.013 0.000 1.158 150 G CA 0.909 46.004 45.100 -0.010 0.000 0.771 150 G HN 0.406 nan 8.290 nan 0.000 0.545 151 L N -0.139 121.097 121.223 0.021 0.000 1.989 151 L HA -0.093 4.246 4.340 -0.001 0.000 0.211 151 L C 3.234 180.203 176.870 0.164 0.000 1.071 151 L CA 1.377 56.255 54.840 0.063 0.000 0.749 151 L CB -0.284 41.782 42.059 0.012 0.000 0.890 151 L HN 0.207 nan 8.230 nan 0.000 0.431 152 R N -0.528 120.038 120.500 0.111 0.000 2.103 152 R HA -0.224 4.115 4.340 -0.001 0.000 0.242 152 R C 2.203 178.531 176.300 0.047 0.000 1.142 152 R CA 1.530 57.688 56.100 0.098 0.000 0.960 152 R CB -0.547 29.781 30.300 0.048 0.000 0.858 152 R HN 0.467 nan 8.270 nan 0.000 0.439 153 A N 0.862 123.699 122.820 0.028 0.000 2.076 153 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 153 A C 2.044 179.623 177.584 -0.008 0.000 1.160 153 A CA 1.172 53.208 52.037 -0.002 0.000 0.653 153 A CB -0.385 18.610 19.000 -0.008 0.000 0.801 153 A HN 0.217 nan 8.150 nan 0.000 0.455 154 L N -1.130 120.118 121.223 0.042 0.000 2.341 154 L HA 0.019 4.359 4.340 -0.001 0.000 0.214 154 L C 1.484 178.309 176.870 -0.075 0.000 1.115 154 L CA 0.055 54.925 54.840 0.051 0.000 0.820 154 L CB -0.296 41.859 42.059 0.161 0.000 0.944 154 L HN 0.513 nan 8.230 nan 0.000 0.452 155 Q N 1.335 120.956 119.800 -0.297 0.000 2.352 155 Q HA 0.282 4.622 4.340 -0.001 0.000 0.260 155 Q C -0.578 175.167 176.000 -0.424 0.000 0.976 155 Q CA -0.018 55.278 55.803 -0.844 0.000 0.881 155 Q CB 0.886 29.001 28.738 -1.039 0.000 1.235 155 Q HN 0.231 nan 8.270 nan 0.000 0.419 156 L N 2.278 123.257 121.223 -0.406 0.000 2.416 156 L HA 0.331 4.670 4.340 -0.001 0.000 0.263 156 L C 1.781 178.543 176.870 -0.180 0.000 1.065 156 L CA -0.006 54.702 54.840 -0.219 0.000 0.798 156 L CB 0.469 42.430 42.059 -0.163 0.000 1.267 156 L HN 0.894 nan 8.230 nan 0.000 0.467 157 E N 0.684 120.823 120.200 -0.102 0.000 2.118 157 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 157 E C 1.282 177.855 176.600 -0.046 0.000 0.992 157 E CA 1.668 58.029 56.400 -0.065 0.000 0.804 157 E CB -0.843 28.836 29.700 -0.035 0.000 0.741 157 E HN 0.873 nan 8.360 nan 0.000 0.458 158 D N -1.943 118.440 120.400 -0.029 0.000 2.363 158 D HA 0.230 4.870 4.640 -0.001 0.000 0.226 158 D C 1.498 177.834 176.300 0.061 0.000 1.020 158 D CA 1.186 55.217 54.000 0.051 0.000 0.892 158 D CB -0.013 40.870 40.800 0.140 0.000 0.900 158 D HN 0.856 nan 8.370 nan 0.000 0.531 159 G N -0.135 108.609 108.800 -0.093 0.000 2.258 159 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.233 159 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.233 159 G C 0.580 175.286 174.900 -0.323 0.000 1.006 159 G CA 0.429 45.455 45.100 -0.124 0.000 0.620 159 G HN 0.814 nan 8.290 nan 0.000 0.511 160 S N -0.081 115.281 115.700 -0.564 0.000 2.640 160 S HA 0.810 5.279 4.470 -0.001 0.000 0.262 160 S C -0.105 174.229 174.600 -0.443 0.000 1.232 160 S CA -0.172 57.632 58.200 -0.659 0.000 0.988 160 S CB 1.147 63.635 63.200 -1.187 0.000 1.034 160 S HN 0.598 nan 8.310 nan 0.000 0.569 161 F N -1.518 118.350 119.950 -0.136 0.000 2.620 161 F HA 0.612 5.138 4.527 -0.001 0.000 0.320 161 F C 0.241 176.096 175.800 0.092 0.000 1.069 161 F CA -1.072 56.919 58.000 -0.015 0.000 0.953 161 F CB 1.430 40.442 39.000 0.020 0.000 1.322 161 F HN 0.664 nan 8.300 nan 0.000 0.479 162 C N 0.364 119.768 119.300 0.172 0.000 2.407 162 C HA 0.706 5.165 4.460 -0.001 0.000 0.366 162 C C 1.438 176.202 174.990 -0.376 0.000 1.213 162 C CA -0.092 58.941 59.018 0.026 0.000 2.011 162 C CB 1.393 29.121 27.740 -0.021 0.000 2.306 162 C HN 0.969 nan 8.230 nan 0.000 0.527 163 A N 0.470 122.816 122.820 -0.791 0.000 1.984 163 A HA 0.362 4.681 4.320 -0.001 0.000 0.214 163 A C 0.626 177.781 177.584 -0.716 0.000 1.173 163 A CA 1.244 52.529 52.037 -1.253 0.000 0.673 163 A CB -0.186 17.794 19.000 -1.699 0.000 0.830 163 A HN 1.281 nan 8.150 nan 0.000 0.453 164 V N -5.026 114.666 119.914 -0.370 0.000 3.007 164 V HA 0.507 4.626 4.120 -0.001 0.000 0.311 164 V C -2.358 173.684 176.094 -0.085 0.000 1.120 164 V CA -1.611 60.585 62.300 -0.174 0.000 0.980 164 V CB 1.828 33.614 31.823 -0.062 0.000 1.033 164 V HN 0.059 nan 8.190 nan 0.000 0.429 165 P HA -0.104 nan 4.420 nan 0.000 0.220 165 P C 0.949 178.246 177.300 -0.005 0.000 1.148 165 P CA 1.374 64.459 63.100 -0.027 0.000 0.803 165 P CB 0.415 32.102 31.700 -0.023 0.000 0.782 166 E N -0.157 120.053 120.200 0.017 0.000 2.409 166 E HA 0.207 4.556 4.350 -0.001 0.000 0.198 166 E C 1.115 177.739 176.600 0.039 0.000 1.024 166 E CA 0.909 57.337 56.400 0.047 0.000 0.861 166 E CB -0.667 29.090 29.700 0.096 0.000 0.788 166 E HN 0.378 nan 8.360 nan 0.000 0.521 167 G N -0.557 108.253 108.800 0.017 0.000 2.640 167 G HA2 0.238 4.198 3.960 -0.001 0.000 0.686 167 G HA3 0.238 4.198 3.960 -0.001 0.000 0.686 167 G C -0.352 174.565 174.900 0.029 0.000 1.229 167 G CA -0.497 44.615 45.100 0.020 0.000 0.796 167 G HN 0.636 nan 8.290 nan 0.000 0.654 168 S N -0.454 115.271 115.700 0.041 0.000 2.660 168 S HA 0.723 5.192 4.470 -0.001 0.000 0.264 168 S C -0.422 174.248 174.600 0.117 0.000 1.131 168 S CA 0.126 58.373 58.200 0.079 0.000 0.846 168 S CB 1.389 64.625 63.200 0.060 0.000 1.151 168 S HN 2.090 nan 8.310 nan 0.000 0.486 169 E N 1.325 121.629 120.200 0.173 0.000 2.392 169 E HA 0.323 4.673 4.350 -0.001 0.000 0.256 169 E C -0.798 175.952 176.600 0.250 0.000 1.145 169 E CA -0.415 56.086 56.400 0.168 0.000 0.929 169 E CB 0.110 29.896 29.700 0.144 0.000 0.998 169 E HN 0.774 nan 8.360 nan 0.000 0.442 170 N N 0.428 119.227 118.700 0.165 0.000 2.249 170 N HA 0.394 5.134 4.740 -0.001 0.000 0.296 170 N C -1.433 174.109 175.510 0.054 0.000 1.051 170 N CA -0.528 52.627 53.050 0.174 0.000 0.815 170 N CB 2.154 40.693 38.487 0.087 0.000 1.487 170 N HN 0.623 nan 8.380 nan 0.000 0.475 171 D N -0.280 120.106 120.400 -0.023 0.000 2.792 171 D HA 0.122 4.761 4.640 -0.001 0.000 0.335 171 D C 0.557 176.840 176.300 -0.029 0.000 1.353 171 D CA -0.663 53.325 54.000 -0.020 0.000 0.839 171 D CB 0.450 41.199 40.800 -0.085 0.000 1.396 171 D HN 0.214 nan 8.370 nan 0.000 0.479 172 M N 0.074 119.736 119.600 0.102 0.000 2.260 172 M HA 0.035 4.515 4.480 -0.001 0.000 0.261 172 M C 1.784 178.099 176.300 0.024 0.000 1.066 172 M CA 1.729 57.108 55.300 0.132 0.000 1.082 172 M CB -0.384 32.285 32.600 0.115 0.000 1.388 172 M HN 0.460 nan 8.290 nan 0.000 0.419 173 R N -1.285 119.122 120.500 -0.155 0.000 2.096 173 R HA -0.167 4.173 4.340 -0.001 0.000 0.240 173 R C 2.069 178.384 176.300 0.025 0.000 1.139 173 R CA 2.095 58.099 56.100 -0.161 0.000 0.952 173 R CB -0.708 29.319 30.300 -0.455 0.000 0.854 173 R HN 0.430 nan 8.270 nan 0.000 0.436 174 F N -0.248 119.753 119.950 0.086 0.000 2.407 174 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 174 F C 2.269 178.022 175.800 -0.079 0.000 1.097 174 F CA -0.087 57.925 58.000 0.020 0.000 1.422 174 F CB -0.026 39.002 39.000 0.047 0.000 1.067 174 F HN -0.160 nan 8.300 nan 0.000 0.539 175 V N -0.394 119.623 119.914 0.172 0.000 2.358 175 V HA -0.324 3.796 4.120 -0.001 0.000 0.246 175 V C 2.033 178.138 176.094 0.018 0.000 1.047 175 V CA 1.780 64.149 62.300 0.115 0.000 1.035 175 V CB -0.753 31.207 31.823 0.228 0.000 0.658 175 V HN 0.384 nan 8.190 nan 0.000 0.452 176 Y N 0.226 120.504 120.300 -0.037 0.000 2.200 176 Y HA -0.249 4.301 4.550 -0.001 0.000 0.290 176 Y C 2.535 178.308 175.900 -0.212 0.000 1.137 176 Y CA 1.559 59.609 58.100 -0.084 0.000 1.163 176 Y CB -0.727 37.724 38.460 -0.015 0.000 0.988 176 Y HN 0.236 nan 8.280 nan 0.000 0.518 177 C N 0.365 119.507 119.300 -0.263 0.000 2.413 177 C HA -0.155 4.304 4.460 -0.001 0.000 0.276 177 C C 3.080 177.789 174.990 -0.469 0.000 1.236 177 C CA 1.293 60.053 59.018 -0.430 0.000 1.735 177 C CB -1.756 25.962 27.740 -0.036 0.000 2.031 177 C HN 0.737 nan 8.230 nan 0.000 0.474 178 A N 0.378 122.897 122.820 -0.501 0.000 1.883 178 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 178 A C 2.262 179.579 177.584 -0.446 0.000 1.186 178 A CA 2.406 54.061 52.037 -0.637 0.000 0.624 178 A CB -0.902 17.262 19.000 -1.394 0.000 0.822 178 A HN 0.563 nan 8.150 nan 0.000 0.444 179 S N -0.845 114.657 115.700 -0.329 0.000 2.359 179 S HA -0.229 4.240 4.470 -0.001 0.000 0.224 179 S C 1.970 176.368 174.600 -0.336 0.000 1.035 179 S CA 1.522 59.635 58.200 -0.144 0.000 1.018 179 S CB -0.796 62.434 63.200 0.050 0.000 0.876 179 S HN 0.715 nan 8.310 nan 0.000 0.448 180 C N 1.311 120.295 119.300 -0.527 0.000 2.413 180 C HA -0.023 4.437 4.460 -0.001 0.000 0.276 180 C C 2.454 177.291 174.990 -0.255 0.000 1.248 180 C CA 0.327 59.063 59.018 -0.470 0.000 1.742 180 C CB -1.416 25.782 27.740 -0.903 0.000 2.017 180 C HN 0.548 nan 8.230 nan 0.000 0.481 181 I N -0.043 120.350 120.570 -0.295 0.000 2.142 181 I HA -0.252 3.917 4.170 -0.001 0.000 0.240 181 I C 2.626 178.570 176.117 -0.288 0.000 1.078 181 I CA 1.529 62.706 61.300 -0.204 0.000 1.343 181 I CB -0.598 37.287 38.000 -0.192 0.000 1.046 181 I HN 0.370 nan 8.210 nan 0.000 0.405 182 C N -0.170 118.826 119.300 -0.507 0.000 2.413 182 C HA -0.243 4.217 4.460 -0.001 0.000 0.276 182 C C 2.815 177.256 174.990 -0.914 0.000 1.248 182 C CA 0.840 59.354 59.018 -0.841 0.000 1.742 182 C CB -1.041 25.849 27.740 -1.418 0.000 2.017 182 C HN 0.508 nan 8.230 nan 0.000 0.481 183 Y N 0.997 120.786 120.300 -0.851 0.000 2.145 183 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 183 Y C 2.511 178.364 175.900 -0.079 0.000 1.145 183 Y CA 1.872 59.772 58.100 -0.334 0.000 1.148 183 Y CB -0.377 38.039 38.460 -0.074 0.000 0.981 183 Y HN 0.245 nan 8.280 nan 0.000 0.507 184 M N -0.613 119.057 119.600 0.117 0.000 2.175 184 M HA -0.198 4.281 4.480 -0.001 0.000 0.264 184 M C 1.776 178.199 176.300 0.205 0.000 1.063 184 M CA 1.450 56.872 55.300 0.204 0.000 1.119 184 M CB -0.293 32.397 32.600 0.150 0.000 1.377 184 M HN 0.265 nan 8.290 nan 0.000 0.415 185 L N 0.029 121.271 121.223 0.031 0.000 2.599 185 L HA 0.004 4.344 4.340 -0.001 0.000 0.230 185 L C 0.465 177.308 176.870 -0.045 0.000 1.141 185 L CA -0.148 54.736 54.840 0.074 0.000 0.877 185 L CB -0.822 41.203 42.059 -0.056 0.000 1.009 185 L HN 0.441 nan 8.230 nan 0.000 0.447 186 N N 2.037 120.562 118.700 -0.291 0.000 2.714 186 N HA -0.265 4.475 4.740 -0.001 0.000 0.252 186 N C -0.506 174.866 175.510 -0.230 0.000 1.014 186 N CA 0.457 53.238 53.050 -0.448 0.000 0.735 186 N CB -0.967 36.978 38.487 -0.903 0.000 0.924 186 N HN 0.466 nan 8.380 nan 0.000 0.540 187 N N 0.003 118.528 118.700 -0.291 0.000 2.616 187 N HA 0.173 4.912 4.740 -0.001 0.000 0.281 187 N C -0.801 174.564 175.510 -0.242 0.000 1.145 187 N CA -0.524 52.434 53.050 -0.152 0.000 0.919 187 N CB 0.059 38.478 38.487 -0.114 0.000 1.509 187 N HN 0.273 nan 8.380 nan 0.000 0.537 188 W N 2.062 123.355 121.300 -0.011 0.000 3.400 188 W HA 0.164 4.823 4.660 -0.001 0.000 0.347 188 W C 1.828 178.358 176.519 0.018 0.000 1.218 188 W CA -0.162 57.189 57.345 0.010 0.000 1.837 188 W CB 0.103 29.575 29.460 0.020 0.000 1.067 188 W HN 0.645 nan 8.180 nan 0.000 0.701 189 S N -1.413 114.364 115.700 0.129 0.000 2.561 189 S HA 0.004 4.473 4.470 -0.001 0.000 0.225 189 S C 1.960 176.606 174.600 0.077 0.000 0.977 189 S CA 0.831 59.088 58.200 0.094 0.000 0.926 189 S CB -0.395 62.832 63.200 0.045 0.000 0.769 189 S HN 0.265 nan 8.310 nan 0.000 0.533 190 G N 1.428 110.258 108.800 0.051 0.000 2.598 190 G HA2 0.291 4.251 3.960 -0.001 0.000 0.215 190 G HA3 0.291 4.251 3.960 -0.001 0.000 0.215 190 G C 0.379 175.369 174.900 0.150 0.000 1.131 190 G CA 0.626 45.753 45.100 0.045 0.000 0.785 190 G HN 0.752 nan 8.290 nan 0.000 0.539 191 M N -2.401 117.327 119.600 0.214 0.000 2.644 191 M HA 0.490 4.969 4.480 -0.001 0.000 0.273 191 M C -2.126 174.309 176.300 0.225 0.000 1.253 191 M CA -1.043 54.444 55.300 0.313 0.000 0.852 191 M CB 2.096 34.995 32.600 0.499 0.000 1.708 191 M HN -0.180 nan 8.290 nan 0.000 0.471 192 D N 2.052 122.551 120.400 0.165 0.000 2.500 192 D HA 0.253 4.892 4.640 -0.001 0.000 0.219 192 D C 0.639 177.009 176.300 0.116 0.000 1.137 192 D CA -0.180 53.878 54.000 0.096 0.000 0.946 192 D CB 0.852 41.669 40.800 0.028 0.000 1.022 192 D HN 0.855 nan 8.370 nan 0.000 0.518 193 M N 2.604 122.284 119.600 0.133 0.000 2.192 193 M HA -0.266 4.213 4.480 -0.001 0.000 0.259 193 M C 1.978 178.303 176.300 0.041 0.000 1.071 193 M CA 1.489 56.847 55.300 0.097 0.000 1.082 193 M CB 0.193 32.803 32.600 0.017 0.000 1.373 193 M HN 0.187 nan 8.290 nan 0.000 0.408 194 K N 0.448 120.862 120.400 0.022 0.000 2.026 194 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 194 K C 1.746 178.355 176.600 0.016 0.000 1.048 194 K CA 1.867 58.155 56.287 0.002 0.000 0.929 194 K CB -0.377 32.121 32.500 -0.004 0.000 0.713 194 K HN 0.603 nan 8.250 nan 0.000 0.439 195 K N -0.387 120.029 120.400 0.027 0.000 2.097 195 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 195 K C 2.413 179.058 176.600 0.076 0.000 1.050 195 K CA 1.059 57.364 56.287 0.031 0.000 0.938 195 K CB -0.322 32.176 32.500 -0.004 0.000 0.718 195 K HN 0.363 nan 8.250 nan 0.000 0.442 196 A N 1.807 124.690 122.820 0.104 0.000 1.877 196 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 196 A C 2.114 179.797 177.584 0.165 0.000 1.186 196 A CA 1.282 53.430 52.037 0.185 0.000 0.620 196 A CB -0.625 18.533 19.000 0.265 0.000 0.822 196 A HN 0.160 nan 8.150 nan 0.000 0.443 197 I N -0.408 120.208 120.570 0.078 0.000 2.264 197 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 197 I C 2.850 178.963 176.117 -0.008 0.000 1.111 197 I CA 1.545 62.846 61.300 0.002 0.000 1.382 197 I CB -0.279 37.684 38.000 -0.061 0.000 1.060 197 I HN 0.456 nan 8.210 nan 0.000 0.418 198 S N 0.240 115.954 115.700 0.023 0.000 2.356 198 S HA -0.278 4.191 4.470 -0.001 0.000 0.223 198 S C 2.186 176.811 174.600 0.041 0.000 1.032 198 S CA 1.411 59.620 58.200 0.015 0.000 1.005 198 S CB -0.472 62.746 63.200 0.030 0.000 0.867 198 S HN 0.492 nan 8.310 nan 0.000 0.449 199 Y N 1.863 122.163 120.300 -0.002 0.000 2.128 199 Y HA -0.083 4.466 4.550 -0.001 0.000 0.284 199 Y C 1.974 177.887 175.900 0.021 0.000 1.154 199 Y CA 1.914 60.023 58.100 0.014 0.000 1.149 199 Y CB -0.419 38.062 38.460 0.035 0.000 0.976 199 Y HN 0.309 nan 8.280 nan 0.000 0.505 200 I N -0.272 120.361 120.570 0.105 0.000 2.226 200 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 200 I C 2.571 178.687 176.117 -0.002 0.000 1.100 200 I CA 1.501 62.831 61.300 0.050 0.000 1.374 200 I CB -0.465 37.589 38.000 0.089 0.000 1.057 200 I HN 0.187 nan 8.210 nan 0.000 0.413 201 R N 0.672 121.144 120.500 -0.047 0.000 2.070 201 R HA -0.111 4.229 4.340 -0.001 0.000 0.233 201 R C 2.373 178.667 176.300 -0.010 0.000 1.137 201 R CA 1.296 57.389 56.100 -0.011 0.000 0.945 201 R CB -0.307 29.937 30.300 -0.095 0.000 0.845 201 R HN 0.330 nan 8.270 nan 0.000 0.430 202 R N 0.514 120.959 120.500 -0.092 0.000 2.303 202 R HA -0.072 4.267 4.340 -0.001 0.000 0.225 202 R C 2.077 178.270 176.300 -0.178 0.000 1.114 202 R CA 1.391 57.417 56.100 -0.123 0.000 1.007 202 R CB -0.125 30.090 30.300 -0.143 0.000 0.861 202 R HN 0.273 nan 8.270 nan 0.000 0.471 203 S N -0.232 115.335 115.700 -0.223 0.000 2.558 203 S HA 0.006 4.475 4.470 -0.001 0.000 0.217 203 S C 0.907 175.411 174.600 -0.161 0.000 0.975 203 S CA -0.301 57.759 58.200 -0.233 0.000 0.912 203 S CB 0.008 63.041 63.200 -0.279 0.000 0.776 203 S HN 0.190 nan 8.310 nan 0.000 0.526 204 M N 3.058 122.595 119.600 -0.105 0.000 2.246 204 M HA 0.250 4.729 4.480 -0.001 0.000 0.350 204 M C 0.323 176.531 176.300 -0.154 0.000 1.406 204 M CA 0.006 55.221 55.300 -0.142 0.000 1.089 204 M CB 0.812 33.371 32.600 -0.068 0.000 1.782 204 M HN 0.311 nan 8.290 nan 0.000 0.457 205 S N 3.402 118.953 115.700 -0.248 0.000 2.681 205 S HA 0.212 4.682 4.470 -0.001 0.000 0.270 205 S C 0.711 175.184 174.600 -0.212 0.000 1.209 205 S CA -0.451 57.603 58.200 -0.243 0.000 0.988 205 S CB 0.504 63.459 63.200 -0.409 0.000 1.006 205 S HN 0.750 nan 8.310 nan 0.000 0.558 206 Y N 0.654 120.916 120.300 -0.063 0.000 2.421 206 Y HA 0.068 4.618 4.550 -0.001 0.000 0.292 206 Y C 1.500 177.388 175.900 -0.019 0.000 1.136 206 Y CA 1.263 59.342 58.100 -0.034 0.000 1.255 206 Y CB -0.740 37.711 38.460 -0.016 0.000 0.991 206 Y HN 0.629 nan 8.280 nan 0.000 0.552 207 D N -1.059 118.914 120.400 -0.711 0.000 2.340 207 D HA -0.055 4.585 4.640 -0.001 0.000 0.220 207 D C 0.153 176.351 176.300 -0.170 0.000 1.039 207 D CA 0.466 54.265 54.000 -0.334 0.000 0.866 207 D CB -0.645 39.949 40.800 -0.344 0.000 0.913 207 D HN 0.432 nan 8.370 nan 0.000 0.523 208 N N -1.066 117.465 118.700 -0.282 0.000 2.965 208 N HA -0.100 4.640 4.740 -0.001 0.000 0.232 208 N C 0.693 175.885 175.510 -0.530 0.000 0.913 208 N CA 1.201 54.081 53.050 -0.284 0.000 0.981 208 N CB -1.609 36.814 38.487 -0.107 0.000 1.077 208 N HN 0.497 nan 8.380 nan 0.000 0.589 209 G N -0.139 108.037 108.800 -1.040 0.000 2.557 209 G HA2 0.600 4.559 3.960 -0.001 0.000 0.292 209 G HA3 0.600 4.559 3.960 -0.001 0.000 0.292 209 G C -0.303 174.078 174.900 -0.865 0.000 1.237 209 G CA -0.354 43.788 45.100 -1.597 0.000 0.978 209 G HN 0.041 nan 8.290 nan 0.000 0.498 210 L N 0.235 121.033 121.223 -0.708 0.000 2.317 210 L HA 0.696 5.035 4.340 -0.001 0.000 0.281 210 L C 0.739 177.432 176.870 -0.295 0.000 1.024 210 L CA -0.527 54.089 54.840 -0.374 0.000 0.810 210 L CB 1.284 43.209 42.059 -0.223 0.000 1.240 210 L HN 0.716 nan 8.230 nan 0.000 0.427 211 A N 2.049 124.743 122.820 -0.211 0.000 2.263 211 A HA 0.513 4.832 4.320 -0.001 0.000 0.318 211 A C 0.741 178.268 177.584 -0.095 0.000 1.111 211 A CA -0.352 51.603 52.037 -0.137 0.000 0.901 211 A CB 0.621 19.547 19.000 -0.122 0.000 1.280 211 A HN 0.693 nan 8.150 nan 0.000 0.503 212 Q N -0.606 119.149 119.800 -0.074 0.000 2.291 212 Q HA 0.081 4.420 4.340 -0.001 0.000 0.206 212 Q C 0.754 176.779 176.000 0.041 0.000 0.976 212 Q CA 1.391 57.171 55.803 -0.038 0.000 0.875 212 Q CB -0.111 28.583 28.738 -0.073 0.000 0.927 212 Q HN 0.918 nan 8.270 nan 0.000 0.450 213 G N -1.470 107.306 108.800 -0.039 0.000 2.523 213 G HA2 0.513 4.473 3.960 -0.001 0.000 0.291 213 G HA3 0.513 4.473 3.960 -0.001 0.000 0.291 213 G C -1.555 173.251 174.900 -0.157 0.000 1.450 213 G CA -0.406 44.631 45.100 -0.105 0.000 0.790 213 G HN 0.142 nan 8.290 nan 0.000 0.496 214 A N -0.799 121.897 122.820 -0.207 0.000 2.565 214 A HA 0.519 4.838 4.320 -0.001 0.000 0.237 214 A C 1.801 179.351 177.584 -0.057 0.000 1.053 214 A CA 1.830 53.788 52.037 -0.132 0.000 0.755 214 A CB -0.331 18.600 19.000 -0.115 0.000 0.980 214 A HN 2.858 nan 8.150 nan 0.000 0.506 215 G N 0.775 109.553 108.800 -0.037 0.000 2.304 215 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.252 215 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.252 215 G C 0.240 175.147 174.900 0.012 0.000 1.014 215 G CA 0.436 45.537 45.100 0.002 0.000 0.619 215 G HN 0.762 nan 8.290 nan 0.000 0.525 216 L N 1.249 122.464 121.223 -0.014 0.000 2.476 216 L HA 0.450 4.790 4.340 -0.001 0.000 0.255 216 L C 1.081 177.943 176.870 -0.014 0.000 1.218 216 L CA -0.449 54.387 54.840 -0.007 0.000 0.819 216 L CB 0.512 42.559 42.059 -0.021 0.000 1.119 216 L HN 0.497 nan 8.230 nan 0.000 0.485 217 E N 0.473 120.677 120.200 0.006 0.000 2.366 217 E HA 0.087 4.436 4.350 -0.001 0.000 0.266 217 E C -0.187 176.397 176.600 -0.026 0.000 1.015 217 E CA -0.394 56.012 56.400 0.009 0.000 0.906 217 E CB 0.676 30.407 29.700 0.051 0.000 0.979 217 E HN 0.629 nan 8.360 nan 0.000 0.443 218 S N 4.571 120.200 115.700 -0.119 0.000 2.563 218 S HA -0.011 4.458 4.470 -0.001 0.000 0.284 218 S C -0.221 174.371 174.600 -0.013 0.000 1.331 218 S CA -0.346 57.705 58.200 -0.249 0.000 1.047 218 S CB 0.799 63.615 63.200 -0.640 0.000 0.859 218 S HN 0.689 nan 8.310 nan 0.000 0.514 219 H N 0.804 119.776 119.070 -0.164 0.000 2.974 219 H HA 0.352 4.907 4.556 -0.001 0.000 0.366 219 H C 1.123 176.538 175.328 0.146 0.000 1.155 219 H CA 0.021 56.105 56.048 0.061 0.000 1.186 219 H CB 1.480 31.237 29.762 -0.009 0.000 1.799 219 H HN 0.729 nan 8.280 nan 0.000 0.541 220 G N 1.937 110.763 108.800 0.042 0.000 2.469 220 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.220 220 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.220 220 G C 1.436 176.514 174.900 0.296 0.000 1.136 220 G CA 0.913 46.171 45.100 0.263 0.000 0.759 220 G HN 0.659 nan 8.290 nan 0.000 0.562 221 G N 0.869 109.906 108.800 0.395 0.000 2.404 221 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.215 221 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.215 221 G C 2.229 177.104 174.900 -0.041 0.000 1.174 221 G CA 1.807 46.851 45.100 -0.094 0.000 0.780 221 G HN 0.658 nan 8.290 nan 0.000 0.537 222 S N 0.072 115.810 115.700 0.065 0.000 2.402 222 S HA -0.084 4.385 4.470 -0.001 0.000 0.229 222 S C 2.221 176.816 174.600 -0.009 0.000 1.021 222 S CA 1.839 60.028 58.200 -0.018 0.000 0.974 222 S CB -0.637 62.535 63.200 -0.047 0.000 0.800 222 S HN 0.257 nan 8.310 nan 0.000 0.484 223 T N 2.041 116.601 114.554 0.010 0.000 2.777 223 T HA 0.011 4.360 4.350 -0.001 0.000 0.266 223 T C 1.274 175.987 174.700 0.023 0.000 1.040 223 T CA 1.407 63.488 62.100 -0.031 0.000 1.141 223 T CB -0.555 68.291 68.868 -0.038 0.000 0.868 223 T HN 0.499 nan 8.240 nan 0.000 0.444 224 F N 1.577 121.513 119.950 -0.023 0.000 2.075 224 F HA -0.172 4.355 4.527 -0.001 0.000 0.297 224 F C 2.453 178.191 175.800 -0.103 0.000 1.113 224 F CA 0.789 58.763 58.000 -0.043 0.000 1.218 224 F CB -0.931 38.084 39.000 0.026 0.000 0.984 224 F HN 0.150 nan 8.300 nan 0.000 0.472 225 C N 1.106 120.286 119.300 -0.201 0.000 2.398 225 C HA -0.151 4.308 4.460 -0.001 0.000 0.276 225 C C 3.099 177.999 174.990 -0.151 0.000 1.222 225 C CA 1.360 60.206 59.018 -0.286 0.000 1.746 225 C CB -1.996 25.722 27.740 -0.036 0.000 2.039 225 C HN 0.765 nan 8.230 nan 0.000 0.470 226 G N 0.503 109.263 108.800 -0.067 0.000 2.434 226 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.214 226 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.214 226 G C 1.377 176.279 174.900 0.004 0.000 1.202 226 G CA 0.786 45.897 45.100 0.018 0.000 0.788 226 G HN 0.360 nan 8.290 nan 0.000 0.539 227 I N 2.095 122.636 120.570 -0.049 0.000 2.163 227 I HA -0.157 4.012 4.170 -0.001 0.000 0.243 227 I C 3.315 179.376 176.117 -0.093 0.000 1.085 227 I CA 1.318 62.603 61.300 -0.025 0.000 1.347 227 I CB -1.442 36.533 38.000 -0.040 0.000 1.044 227 I HN 0.263 nan 8.210 nan 0.000 0.408 228 A N 0.291 122.925 122.820 -0.310 0.000 1.940 228 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 228 A C 2.610 180.191 177.584 -0.006 0.000 1.176 228 A CA 2.214 54.082 52.037 -0.283 0.000 0.631 228 A CB -0.769 17.717 19.000 -0.856 0.000 0.814 228 A HN 0.434 nan 8.150 nan 0.000 0.446 229 S N -0.252 115.481 115.700 0.056 0.000 2.356 229 S HA -0.086 4.383 4.470 -0.001 0.000 0.223 229 S C 1.840 176.498 174.600 0.097 0.000 1.032 229 S CA 1.430 59.716 58.200 0.144 0.000 1.005 229 S CB -0.451 62.846 63.200 0.162 0.000 0.867 229 S HN 0.527 nan 8.310 nan 0.000 0.449 230 L N 0.677 121.931 121.223 0.052 0.000 2.046 230 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 230 L C 2.597 179.477 176.870 0.018 0.000 1.077 230 L CA 0.935 55.784 54.840 0.015 0.000 0.747 230 L CB -0.765 41.308 42.059 0.024 0.000 0.896 230 L HN 0.428 nan 8.230 nan 0.000 0.432 231 C N -0.590 118.734 119.300 0.040 0.000 2.429 231 C HA -0.148 4.312 4.460 -0.001 0.000 0.277 231 C C 2.655 177.696 174.990 0.085 0.000 1.262 231 C CA 0.179 59.230 59.018 0.056 0.000 1.733 231 C CB -0.734 27.040 27.740 0.055 0.000 2.010 231 C HN 0.398 nan 8.230 nan 0.000 0.483 232 L N 0.212 121.494 121.223 0.099 0.000 2.131 232 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 232 L C 2.311 179.378 176.870 0.328 0.000 1.092 232 L CA 1.802 56.746 54.840 0.174 0.000 0.759 232 L CB -0.707 41.454 42.059 0.169 0.000 0.903 232 L HN 0.370 nan 8.230 nan 0.000 0.435 233 M N -1.615 118.000 119.600 0.026 0.000 2.558 233 M HA 0.186 4.666 4.480 -0.001 0.000 0.255 233 M C 1.201 177.370 176.300 -0.219 0.000 1.113 233 M CA 0.733 55.782 55.300 -0.420 0.000 1.097 233 M CB -0.144 32.155 32.600 -0.503 0.000 1.426 233 M HN 0.323 nan 8.290 nan 0.000 0.488 234 G N 2.084 110.859 108.800 -0.041 0.000 2.272 234 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.280 234 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.280 234 G C 0.282 175.151 174.900 -0.051 0.000 1.067 234 G CA 0.228 45.322 45.100 -0.009 0.000 0.902 234 G HN 0.541 nan 8.290 nan 0.000 0.500 235 K N -0.711 119.651 120.400 -0.063 0.000 2.564 235 K HA 0.327 4.646 4.320 -0.001 0.000 0.201 235 K C 2.006 178.575 176.600 -0.052 0.000 1.086 235 K CA -0.493 55.749 56.287 -0.074 0.000 1.062 235 K CB 0.369 32.795 32.500 -0.123 0.000 0.849 235 K HN 0.342 nan 8.250 nan 0.000 0.529 236 L N 1.434 122.656 121.223 -0.002 0.000 1.956 236 L HA -0.253 4.086 4.340 -0.001 0.000 0.216 236 L C 1.862 178.769 176.870 0.062 0.000 1.073 236 L CA 2.011 56.883 54.840 0.052 0.000 0.762 236 L CB -0.009 42.099 42.059 0.083 0.000 0.889 236 L HN 0.274 nan 8.230 nan 0.000 0.433 237 E N -0.385 119.845 120.200 0.050 0.000 2.160 237 E HA -0.290 4.059 4.350 -0.001 0.000 0.195 237 E C 1.983 178.596 176.600 0.021 0.000 0.991 237 E CA 1.435 57.865 56.400 0.051 0.000 0.810 237 E CB 0.048 29.771 29.700 0.039 0.000 0.742 237 E HN 0.465 nan 8.360 nan 0.000 0.466 238 E N -0.647 119.543 120.200 -0.017 0.000 2.216 238 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 238 E C 1.586 178.134 176.600 -0.088 0.000 0.988 238 E CA 0.774 57.147 56.400 -0.044 0.000 0.834 238 E CB 0.355 30.021 29.700 -0.056 0.000 0.772 238 E HN 0.124 nan 8.360 nan 0.000 0.479 239 V N 0.266 120.089 119.914 -0.153 0.000 2.599 239 V HA 0.048 4.168 4.120 -0.001 0.000 0.245 239 V C 0.584 176.430 176.094 -0.414 0.000 1.046 239 V CA 0.868 62.966 62.300 -0.337 0.000 1.065 239 V CB -0.086 31.425 31.823 -0.520 0.000 0.703 239 V HN 0.099 nan 8.190 nan 0.000 0.464 240 F N 0.485 120.427 119.950 -0.013 0.000 2.495 240 F HA 0.489 5.016 4.527 -0.001 0.000 0.327 240 F C 0.870 176.668 175.800 -0.004 0.000 1.103 240 F CA -0.761 57.232 58.000 -0.011 0.000 0.949 240 F CB 1.637 40.630 39.000 -0.013 0.000 1.142 240 F HN -0.024 nan 8.300 nan 0.000 0.457 241 S N 1.053 116.880 115.700 0.211 0.000 2.608 241 S HA 0.047 4.517 4.470 -0.001 0.000 0.261 241 S C 1.113 175.774 174.600 0.100 0.000 1.314 241 S CA -0.383 57.886 58.200 0.114 0.000 0.992 241 S CB 1.153 64.403 63.200 0.084 0.000 0.935 241 S HN 0.881 nan 8.310 nan 0.000 0.564 242 E N 0.768 121.007 120.200 0.066 0.000 2.077 242 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 242 E C 1.947 178.571 176.600 0.040 0.000 0.989 242 E CA 1.248 57.679 56.400 0.052 0.000 0.800 242 E CB -0.189 29.535 29.700 0.040 0.000 0.746 242 E HN 0.758 nan 8.360 nan 0.000 0.452 243 K N 0.417 120.839 120.400 0.036 0.000 2.057 243 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 243 K C 2.039 178.647 176.600 0.012 0.000 1.049 243 K CA 1.699 58.000 56.287 0.024 0.000 0.931 243 K CB 0.066 32.581 32.500 0.025 0.000 0.714 243 K HN 0.144 nan 8.250 nan 0.000 0.440 244 E N 0.413 120.626 120.200 0.023 0.000 2.051 244 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 244 E C 2.032 178.568 176.600 -0.106 0.000 0.991 244 E CA 1.255 57.639 56.400 -0.026 0.000 0.799 244 E CB -0.060 29.679 29.700 0.064 0.000 0.748 244 E HN 0.262 nan 8.360 nan 0.000 0.449 245 L N 0.972 122.169 121.223 -0.044 0.000 2.131 245 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 245 L C 1.971 178.823 176.870 -0.029 0.000 1.092 245 L CA 1.155 55.963 54.840 -0.055 0.000 0.759 245 L CB -0.457 41.620 42.059 0.030 0.000 0.903 245 L HN 0.203 nan 8.230 nan 0.000 0.435 246 N N -0.371 118.326 118.700 -0.005 0.000 2.142 246 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 246 N C 1.906 177.421 175.510 0.008 0.000 1.023 246 N CA 0.859 53.915 53.050 0.011 0.000 0.852 246 N CB -0.028 38.468 38.487 0.014 0.000 0.998 246 N HN 0.284 nan 8.380 nan 0.000 0.424 247 R N 0.765 121.257 120.500 -0.013 0.000 2.081 247 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 247 R C 2.160 178.464 176.300 0.006 0.000 1.131 247 R CA 0.972 57.069 56.100 -0.005 0.000 0.960 247 R CB -0.343 29.939 30.300 -0.031 0.000 0.856 247 R HN 0.276 nan 8.270 nan 0.000 0.436 248 I N 1.085 121.614 120.570 -0.069 0.000 2.226 248 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 248 I C 2.173 178.336 176.117 0.076 0.000 1.100 248 I CA 1.448 62.707 61.300 -0.068 0.000 1.374 248 I CB -0.254 37.605 38.000 -0.237 0.000 1.057 248 I HN 0.138 nan 8.210 nan 0.000 0.413 249 K N 0.404 120.837 120.400 0.055 0.000 2.032 249 K HA -0.254 4.066 4.320 -0.001 0.000 0.209 249 K C 2.259 178.931 176.600 0.121 0.000 1.048 249 K CA 1.549 57.895 56.287 0.098 0.000 0.927 249 K CB -0.258 32.291 32.500 0.082 0.000 0.712 249 K HN 0.064 nan 8.250 nan 0.000 0.441 250 R N 0.594 121.153 120.500 0.098 0.000 2.083 250 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 250 R C 1.868 178.233 176.300 0.109 0.000 1.137 250 R CA 1.810 57.960 56.100 0.083 0.000 0.951 250 R CB -0.835 29.503 30.300 0.064 0.000 0.851 250 R HN 0.410 nan 8.270 nan 0.000 0.434 251 W N -0.218 121.069 121.300 -0.022 0.000 2.358 251 W HA -0.226 4.434 4.660 -0.001 0.000 0.303 251 W C 1.987 178.515 176.519 0.014 0.000 1.208 251 W CA 1.692 59.022 57.345 -0.024 0.000 1.274 251 W CB -0.464 28.956 29.460 -0.065 0.000 1.138 251 W HN 0.170 nan 8.180 nan 0.000 0.515 252 C N -0.380 119.112 119.300 0.321 0.000 2.462 252 C HA -0.181 4.278 4.460 -0.001 0.000 0.278 252 C C 2.589 177.628 174.990 0.083 0.000 1.253 252 C CA 0.988 60.138 59.018 0.219 0.000 1.713 252 C CB -1.575 26.332 27.740 0.280 0.000 2.049 252 C HN 0.430 nan 8.230 nan 0.000 0.477 253 I N 0.711 121.343 120.570 0.105 0.000 2.530 253 I HA -0.170 3.999 4.170 -0.001 0.000 0.257 253 I C 2.095 178.204 176.117 -0.014 0.000 1.179 253 I CA 1.570 62.928 61.300 0.097 0.000 1.440 253 I CB -0.190 37.865 38.000 0.092 0.000 1.087 253 I HN 0.233 nan 8.210 nan 0.000 0.440 254 M N -0.468 119.069 119.600 -0.104 0.000 2.619 254 M HA 0.007 4.486 4.480 -0.001 0.000 0.251 254 M C 1.672 177.823 176.300 -0.248 0.000 1.106 254 M CA 0.785 55.975 55.300 -0.183 0.000 1.086 254 M CB -0.870 31.598 32.600 -0.220 0.000 1.465 254 M HN 0.162 nan 8.290 nan 0.000 0.506 255 R N 0.306 120.671 120.500 -0.226 0.000 2.236 255 R HA 0.042 4.381 4.340 -0.001 0.000 0.208 255 R C 0.862 176.896 176.300 -0.443 0.000 1.036 255 R CA 0.173 56.147 56.100 -0.210 0.000 1.001 255 R CB -0.581 29.727 30.300 0.013 0.000 0.896 255 R HN 0.536 nan 8.270 nan 0.000 0.464 256 Q N 1.152 120.672 119.800 -0.468 0.000 2.295 256 Q HA -0.002 4.337 4.340 -0.001 0.000 0.259 256 Q C 0.214 175.859 176.000 -0.593 0.000 0.976 256 Q CA 0.042 55.332 55.803 -0.856 0.000 0.923 256 Q CB 0.890 29.120 28.738 -0.847 0.000 1.185 256 Q HN -0.032 nan 8.270 nan 0.000 0.410 257 Q N 2.715 122.156 119.800 -0.599 0.000 2.442 257 Q HA 0.103 4.443 4.340 -0.001 0.000 0.228 257 Q C 0.239 176.052 176.000 -0.313 0.000 0.902 257 Q CA 1.464 57.016 55.803 -0.420 0.000 0.933 257 Q CB 0.620 29.102 28.738 -0.426 0.000 1.071 257 Q HN 0.898 nan 8.270 nan 0.000 0.562 258 N N -1.454 117.038 118.700 -0.347 0.000 2.532 258 N HA 0.029 4.768 4.740 -0.001 0.000 0.324 258 N C 0.762 176.136 175.510 -0.226 0.000 0.609 258 N CA 0.432 53.360 53.050 -0.203 0.000 1.102 258 N CB -0.229 38.196 38.487 -0.103 0.000 2.059 258 N HN 0.090 nan 8.380 nan 0.000 1.570 259 G N -1.030 107.568 108.800 -0.336 0.000 2.736 259 G HA2 0.590 4.550 3.960 -0.001 0.000 0.229 259 G HA3 0.590 4.550 3.960 -0.001 0.000 0.229 259 G C -1.496 173.190 174.900 -0.356 0.000 1.380 259 G CA -0.348 44.597 45.100 -0.258 0.000 1.040 259 G HN 0.120 nan 8.290 nan 0.000 0.568 260 Y N -0.602 119.619 120.300 -0.131 0.000 2.446 260 Y HA 0.442 4.991 4.550 -0.001 0.000 0.345 260 Y C 0.579 176.482 175.900 0.004 0.000 0.984 260 Y CA -0.853 57.202 58.100 -0.074 0.000 1.058 260 Y CB 1.800 40.300 38.460 0.068 0.000 1.220 260 Y HN 0.723 nan 8.280 nan 0.000 0.455 261 H N -1.386 117.662 119.070 -0.036 0.000 2.595 261 H HA 0.620 5.175 4.556 -0.001 0.000 0.346 261 H C 0.451 175.456 175.328 -0.540 0.000 1.181 261 H CA -0.893 55.022 56.048 -0.221 0.000 1.242 261 H CB 2.011 31.652 29.762 -0.202 0.000 1.652 261 H HN 0.823 nan 8.280 nan 0.000 0.548 262 G N 0.256 108.500 108.800 -0.928 0.000 2.683 262 G HA2 0.113 4.072 3.960 -0.001 0.000 0.213 262 G HA3 0.113 4.072 3.960 -0.001 0.000 0.213 262 G C 0.402 174.859 174.900 -0.739 0.000 1.142 262 G CA -0.211 44.128 45.100 -1.268 0.000 0.793 262 G HN 0.552 nan 8.290 nan 0.000 0.534 263 R N -0.761 119.304 120.500 -0.726 0.000 2.680 263 R HA 0.326 4.666 4.340 -0.001 0.000 0.269 263 R C -3.117 172.650 176.300 -0.889 0.000 1.026 263 R CA -1.835 53.950 56.100 -0.526 0.000 0.889 263 R CB 1.917 32.075 30.300 -0.236 0.000 1.241 263 R HN -0.143 nan 8.270 nan 0.000 0.463 264 P HA -0.044 nan 4.420 nan 0.000 0.265 264 P C -0.564 176.576 177.300 -0.267 0.000 1.187 264 P CA 0.330 63.204 63.100 -0.376 0.000 0.766 264 P CB 0.346 31.959 31.700 -0.145 0.000 0.820 265 N N -0.777 117.856 118.700 -0.111 0.000 2.741 265 N HA -0.175 4.564 4.740 -0.001 0.000 0.251 265 N C -0.367 175.107 175.510 -0.060 0.000 1.112 265 N CA 1.316 54.339 53.050 -0.044 0.000 0.750 265 N CB -0.787 37.680 38.487 -0.032 0.000 1.119 265 N HN 0.488 nan 8.380 nan 0.000 0.561 266 K N 0.516 120.842 120.400 -0.122 0.000 2.259 266 K HA 0.466 4.785 4.320 -0.001 0.000 0.249 266 K C -2.204 174.436 176.600 0.066 0.000 0.942 266 K CA -1.492 54.756 56.287 -0.066 0.000 0.816 266 K CB 2.035 34.434 32.500 -0.168 0.000 1.155 266 K HN -0.090 nan 8.250 nan 0.000 0.428 267 P HA -0.006 nan 4.420 nan 0.000 0.269 267 P C 0.203 177.603 177.300 0.166 0.000 1.215 267 P CA -0.396 62.745 63.100 0.069 0.000 0.780 267 P CB 0.456 32.144 31.700 -0.019 0.000 0.898 268 V N -1.100 118.848 119.914 0.057 0.000 3.096 268 V HA 0.374 4.493 4.120 -0.001 0.000 0.306 268 V C 0.094 176.386 176.094 0.329 0.000 1.088 268 V CA 0.002 62.321 62.300 0.031 0.000 1.129 268 V CB 0.460 32.038 31.823 -0.408 0.000 1.014 268 V HN 0.613 nan 8.190 nan 0.000 0.486 269 D N 1.345 121.986 120.400 0.401 0.000 2.970 269 D HA 0.307 4.947 4.640 -0.001 0.000 0.230 269 D C 0.789 177.420 176.300 0.551 0.000 1.276 269 D CA -0.062 54.274 54.000 0.560 0.000 0.910 269 D CB 2.269 43.452 40.800 0.638 0.000 1.590 269 D HN 0.647 nan 8.370 nan 0.000 0.551 270 T N 1.880 116.786 114.554 0.587 0.000 2.649 270 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 270 T C 2.030 176.878 174.700 0.247 0.000 1.036 270 T CA 2.323 64.706 62.100 0.472 0.000 1.157 270 T CB -0.597 68.477 68.868 0.343 0.000 0.861 270 T HN 0.786 nan 8.240 nan 0.000 0.445 271 C N 0.327 119.751 119.300 0.206 0.000 2.409 271 C HA -0.061 4.398 4.460 -0.001 0.000 0.284 271 C C 2.189 176.917 174.990 -0.437 0.000 1.354 271 C CA -0.156 58.730 59.018 -0.220 0.000 1.787 271 C CB -2.137 25.375 27.740 -0.379 0.000 1.900 271 C HN 0.513 nan 8.230 nan 0.000 0.520 272 Y N 1.798 122.185 120.300 0.146 0.000 2.571 272 Y HA 0.024 4.574 4.550 -0.001 0.000 0.294 272 Y C 2.799 178.646 175.900 -0.088 0.000 1.141 272 Y CA 1.308 59.495 58.100 0.146 0.000 1.308 272 Y CB -0.518 38.079 38.460 0.229 0.000 1.002 272 Y HN 0.335 nan 8.280 nan 0.000 0.551 273 S N -0.452 115.245 115.700 -0.005 0.000 2.447 273 S HA -0.144 4.325 4.470 -0.001 0.000 0.233 273 S C 1.601 175.989 174.600 -0.354 0.000 1.006 273 S CA 1.040 59.141 58.200 -0.165 0.000 0.957 273 S CB -0.329 62.883 63.200 0.019 0.000 0.773 273 S HN 0.552 nan 8.310 nan 0.000 0.507 274 F N 0.103 119.749 119.950 -0.507 0.000 2.298 274 F HA 0.212 4.739 4.527 -0.001 0.000 0.282 274 F C 1.577 177.013 175.800 -0.608 0.000 1.045 274 F CA 0.014 57.637 58.000 -0.629 0.000 1.280 274 F CB -0.735 37.811 39.000 -0.757 0.000 1.114 274 F HN 0.153 nan 8.300 nan 0.000 0.546 275 W N 0.572 121.441 121.300 -0.719 0.000 2.301 275 W HA -0.264 4.395 4.660 -0.001 0.000 0.325 275 W C 2.347 178.627 176.519 -0.399 0.000 1.250 275 W CA 1.666 58.586 57.345 -0.708 0.000 1.261 275 W CB -0.980 28.228 29.460 -0.421 0.000 1.157 275 W HN -0.143 nan 8.180 nan 0.000 0.473 276 V N 0.251 120.160 119.914 -0.008 0.000 2.407 276 V HA -0.094 4.026 4.120 -0.001 0.000 0.245 276 V C 2.389 178.316 176.094 -0.279 0.000 1.041 276 V CA 1.906 64.182 62.300 -0.040 0.000 1.040 276 V CB -1.564 30.270 31.823 0.019 0.000 0.671 276 V HN 0.390 nan 8.190 nan 0.000 0.455 277 G N 0.175 108.621 108.800 -0.590 0.000 2.476 277 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 277 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 277 G C 1.758 176.231 174.900 -0.711 0.000 1.164 277 G CA 1.228 45.889 45.100 -0.732 0.000 0.768 277 G HN 0.601 nan 8.290 nan 0.000 0.560 278 A N 0.065 122.452 122.820 -0.723 0.000 1.933 278 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 278 A C 2.538 180.009 177.584 -0.188 0.000 1.175 278 A CA 2.420 54.127 52.037 -0.551 0.000 0.628 278 A CB -0.799 17.627 19.000 -0.958 0.000 0.814 278 A HN 0.324 nan 8.150 nan 0.000 0.444 279 T N 0.444 114.955 114.554 -0.073 0.000 2.777 279 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 279 T C 1.807 176.525 174.700 0.030 0.000 1.040 279 T CA 1.368 63.491 62.100 0.039 0.000 1.141 279 T CB -0.368 68.567 68.868 0.112 0.000 0.868 279 T HN 0.356 nan 8.240 nan 0.000 0.444 280 L N 0.609 121.853 121.223 0.034 0.000 2.083 280 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 280 L C 2.637 179.587 176.870 0.134 0.000 1.083 280 L CA 1.158 56.081 54.840 0.139 0.000 0.752 280 L CB -0.384 41.847 42.059 0.286 0.000 0.899 280 L HN 0.172 nan 8.230 nan 0.000 0.433 281 K N 0.804 121.214 120.400 0.016 0.000 2.025 281 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 281 K C 1.954 178.569 176.600 0.024 0.000 1.049 281 K CA 1.511 57.808 56.287 0.017 0.000 0.933 281 K CB -0.370 32.038 32.500 -0.154 0.000 0.714 281 K HN 0.154 nan 8.250 nan 0.000 0.438 282 L N 0.384 121.611 121.223 0.007 0.000 2.131 282 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 282 L C 1.802 178.698 176.870 0.045 0.000 1.092 282 L CA 0.887 55.741 54.840 0.023 0.000 0.759 282 L CB -0.288 41.782 42.059 0.018 0.000 0.903 282 L HN 0.182 nan 8.230 nan 0.000 0.435 283 L N -0.499 120.760 121.223 0.061 0.000 2.612 283 L HA 0.011 4.350 4.340 -0.001 0.000 0.230 283 L C 0.628 177.553 176.870 0.091 0.000 1.140 283 L CA 0.069 54.954 54.840 0.076 0.000 0.896 283 L CB -0.288 41.821 42.059 0.084 0.000 1.065 283 L HN 0.203 nan 8.230 nan 0.000 0.447 284 K N 0.492 120.941 120.400 0.082 0.000 3.069 284 K HA -0.204 4.115 4.320 -0.001 0.000 0.267 284 K C 0.658 177.305 176.600 0.079 0.000 1.082 284 K CA 1.035 57.365 56.287 0.073 0.000 0.782 284 K CB -1.431 31.107 32.500 0.064 0.000 1.230 284 K HN 0.626 nan 8.250 nan 0.000 0.488 285 I N -4.670 115.976 120.570 0.127 0.000 4.310 285 I HA 0.174 4.344 4.170 -0.001 0.000 0.328 285 I C 1.257 177.461 176.117 0.145 0.000 1.406 285 I CA -0.659 60.735 61.300 0.157 0.000 1.174 285 I CB 0.096 38.289 38.000 0.322 0.000 1.279 285 I HN -0.011 nan 8.210 nan 0.000 0.471 286 F N 3.516 123.481 119.950 0.026 0.000 2.269 286 F HA -0.193 4.333 4.527 -0.001 0.000 0.301 286 F C 2.535 178.424 175.800 0.148 0.000 1.082 286 F CA 2.380 60.430 58.000 0.084 0.000 1.360 286 F CB -0.119 38.902 39.000 0.036 0.000 1.041 286 F HN 0.383 nan 8.300 nan 0.000 0.512 287 Q N -1.281 118.452 119.800 -0.112 0.000 2.297 287 Q HA -0.255 4.084 4.340 -0.001 0.000 0.208 287 Q C 1.237 176.987 176.000 -0.416 0.000 0.981 287 Q CA 2.006 57.616 55.803 -0.322 0.000 0.876 287 Q CB -1.119 27.325 28.738 -0.490 0.000 0.921 287 Q HN 0.619 nan 8.270 nan 0.000 0.446 288 Y N 2.174 122.433 120.300 -0.068 0.000 2.466 288 Y HA 0.112 4.662 4.550 -0.001 0.000 0.272 288 Y C 1.180 177.033 175.900 -0.078 0.000 1.169 288 Y CA -0.076 57.978 58.100 -0.077 0.000 1.285 288 Y CB 0.442 38.884 38.460 -0.029 0.000 1.078 288 Y HN 0.178 nan 8.280 nan 0.000 0.523 289 T N -1.732 112.825 114.554 0.005 0.000 2.788 289 T HA 0.060 4.409 4.350 -0.001 0.000 0.280 289 T C 0.073 174.797 174.700 0.041 0.000 0.984 289 T CA -0.971 61.138 62.100 0.015 0.000 0.972 289 T CB 1.154 70.004 68.868 -0.031 0.000 1.039 289 T HN 0.097 nan 8.240 nan 0.000 0.530 290 N N 0.569 119.302 118.700 0.055 0.000 2.420 290 N HA 0.148 4.888 4.740 -0.001 0.000 0.249 290 N C 0.294 175.933 175.510 0.216 0.000 1.033 290 N CA -0.514 52.580 53.050 0.074 0.000 0.944 290 N CB -0.062 38.430 38.487 0.007 0.000 1.113 290 N HN 0.717 nan 8.380 nan 0.000 0.502 291 F N 1.255 121.148 119.950 -0.095 0.000 2.128 291 F HA -0.107 4.420 4.527 -0.001 0.000 0.295 291 F C 2.357 178.161 175.800 0.007 0.000 1.100 291 F CA 0.365 58.334 58.000 -0.051 0.000 1.260 291 F CB 0.187 39.151 39.000 -0.059 0.000 1.009 291 F HN 0.520 nan 8.300 nan 0.000 0.476 292 E N 1.538 121.860 120.200 0.205 0.000 2.049 292 E HA -0.243 4.106 4.350 -0.001 0.000 0.198 292 E C 1.928 178.587 176.600 0.099 0.000 1.007 292 E CA 1.591 58.065 56.400 0.123 0.000 0.809 292 E CB -0.161 29.587 29.700 0.080 0.000 0.749 292 E HN 0.393 nan 8.360 nan 0.000 0.450 293 K N 0.334 120.781 120.400 0.078 0.000 2.097 293 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 293 K C 2.121 178.783 176.600 0.103 0.000 1.049 293 K CA 1.306 57.632 56.287 0.065 0.000 0.933 293 K CB -0.221 32.285 32.500 0.011 0.000 0.717 293 K HN 0.048 nan 8.250 nan 0.000 0.442 294 N N 1.721 120.487 118.700 0.110 0.000 2.080 294 N HA -0.196 4.544 4.740 -0.001 0.000 0.189 294 N C 1.762 177.379 175.510 0.179 0.000 1.036 294 N CA 1.486 54.642 53.050 0.175 0.000 0.846 294 N CB -0.097 38.531 38.487 0.236 0.000 1.015 294 N HN 0.079 nan 8.380 nan 0.000 0.423 295 R N 0.156 120.723 120.500 0.113 0.000 2.091 295 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 295 R C 2.001 178.361 176.300 0.100 0.000 1.136 295 R CA 1.932 58.078 56.100 0.077 0.000 0.959 295 R CB -0.544 29.791 30.300 0.059 0.000 0.856 295 R HN 0.355 nan 8.270 nan 0.000 0.437 296 N N -0.638 118.129 118.700 0.112 0.000 2.104 296 N HA -0.257 4.482 4.740 -0.001 0.000 0.190 296 N C 1.688 177.263 175.510 0.107 0.000 1.024 296 N CA 1.643 54.755 53.050 0.103 0.000 0.853 296 N CB -0.321 38.224 38.487 0.096 0.000 1.008 296 N HN 0.376 nan 8.380 nan 0.000 0.424 297 Y N 0.912 121.257 120.300 0.075 0.000 2.133 297 Y HA -0.046 4.503 4.550 -0.001 0.000 0.287 297 Y C 1.947 177.925 175.900 0.129 0.000 1.134 297 Y CA 1.594 59.749 58.100 0.093 0.000 1.133 297 Y CB -0.400 38.111 38.460 0.085 0.000 0.987 297 Y HN 0.118 nan 8.280 nan 0.000 0.502 298 I N -0.044 120.560 120.570 0.055 0.000 2.151 298 I HA -0.376 3.793 4.170 -0.001 0.000 0.243 298 I C 2.348 178.516 176.117 0.084 0.000 1.080 298 I CA 1.631 62.932 61.300 0.003 0.000 1.339 298 I CB -0.577 37.407 38.000 -0.026 0.000 1.039 298 I HN 0.286 nan 8.210 nan 0.000 0.409 299 L N 0.479 121.779 121.223 0.127 0.000 2.141 299 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 299 L C 2.736 179.659 176.870 0.088 0.000 1.094 299 L CA 1.452 56.427 54.840 0.225 0.000 0.763 299 L CB -0.602 41.564 42.059 0.178 0.000 0.908 299 L HN 0.389 nan 8.230 nan 0.000 0.437 300 S N -1.347 114.328 115.700 -0.041 0.000 2.500 300 S HA -0.139 4.331 4.470 -0.001 0.000 0.239 300 S C 1.674 176.216 174.600 -0.097 0.000 0.989 300 S CA 1.255 59.404 58.200 -0.086 0.000 0.951 300 S CB -0.673 62.445 63.200 -0.136 0.000 0.759 300 S HN 0.570 nan 8.310 nan 0.000 0.523 301 T N -1.828 112.677 114.554 -0.082 0.000 3.092 301 T HA 0.252 4.602 4.350 -0.001 0.000 0.258 301 T C 0.298 175.016 174.700 0.031 0.000 1.031 301 T CA -0.544 61.552 62.100 -0.007 0.000 0.925 301 T CB -0.204 68.671 68.868 0.010 0.000 1.036 301 T HN 0.488 nan 8.240 nan 0.000 0.544 302 Q N 1.772 121.541 119.800 -0.052 0.000 2.304 302 Q HA 0.095 4.435 4.340 -0.001 0.000 0.260 302 Q C -0.836 174.985 176.000 -0.298 0.000 0.965 302 Q CA -0.341 55.190 55.803 -0.453 0.000 0.898 302 Q CB 0.595 29.107 28.738 -0.377 0.000 1.196 302 Q HN 0.297 nan 8.270 nan 0.000 0.402 303 D N 4.246 124.440 120.400 -0.344 0.000 2.411 303 D HA 0.070 4.710 4.640 -0.001 0.000 0.225 303 D C 0.394 176.557 176.300 -0.228 0.000 1.156 303 D CA -0.025 53.855 54.000 -0.201 0.000 0.874 303 D CB 0.558 41.269 40.800 -0.148 0.000 1.034 303 D HN 0.611 nan 8.370 nan 0.000 0.502 304 R N 2.508 122.900 120.500 -0.180 0.000 2.241 304 R HA -0.068 4.271 4.340 -0.001 0.000 0.224 304 R C 1.603 177.805 176.300 -0.163 0.000 1.101 304 R CA 0.245 56.233 56.100 -0.186 0.000 0.995 304 R CB 0.364 30.587 30.300 -0.128 0.000 0.870 304 R HN 0.460 nan 8.270 nan 0.000 0.463 305 L N 0.274 121.424 121.223 -0.123 0.000 2.187 305 L HA -0.011 4.329 4.340 -0.001 0.000 0.197 305 L C 2.114 178.928 176.870 -0.092 0.000 1.090 305 L CA 1.473 56.257 54.840 -0.094 0.000 0.781 305 L CB -0.528 41.496 42.059 -0.060 0.000 0.956 305 L HN 0.090 nan 8.230 nan 0.000 0.463 306 V N -1.216 118.658 119.914 -0.066 0.000 3.354 306 V HA 0.441 4.561 4.120 -0.001 0.000 0.258 306 V C 0.866 176.974 176.094 0.023 0.000 1.159 306 V CA 0.710 63.004 62.300 -0.010 0.000 1.125 306 V CB -0.199 31.651 31.823 0.046 0.000 0.774 306 V HN 0.648 nan 8.190 nan 0.000 0.464 307 G N -0.948 107.776 108.800 -0.127 0.000 2.655 307 G HA2 0.415 4.374 3.960 -0.001 0.000 0.680 307 G HA3 0.415 4.374 3.960 -0.001 0.000 0.680 307 G C 0.518 175.142 174.900 -0.461 0.000 1.302 307 G CA -0.299 44.647 45.100 -0.257 0.000 0.872 307 G HN 2.408 nan 8.290 nan 0.000 0.540 308 G N -1.906 106.561 108.800 -0.555 0.000 2.828 308 G HA2 0.367 4.326 3.960 -0.001 0.000 0.463 308 G HA3 0.367 4.326 3.960 -0.001 0.000 0.463 308 G C -0.409 174.022 174.900 -0.781 0.000 1.394 308 G CA 0.343 44.782 45.100 -1.102 0.000 0.862 308 G HN 1.835 nan 8.290 nan 0.000 0.540 309 F N -0.111 119.601 119.950 -0.396 0.000 2.593 309 F HA 0.838 5.365 4.527 -0.001 0.000 0.320 309 F C 0.805 176.560 175.800 -0.076 0.000 1.060 309 F CA 0.007 57.906 58.000 -0.169 0.000 0.940 309 F CB 2.077 41.000 39.000 -0.128 0.000 1.268 309 F HN 1.022 nan 8.300 nan 0.000 0.475 310 A N 0.997 123.892 122.820 0.125 0.000 2.344 310 A HA 0.550 4.869 4.320 -0.001 0.000 0.307 310 A C 0.775 178.268 177.584 -0.151 0.000 1.151 310 A CA -0.601 51.422 52.037 -0.022 0.000 0.842 310 A CB 1.360 20.358 19.000 -0.003 0.000 1.350 310 A HN 0.892 nan 8.150 nan 0.000 0.459 311 K N -0.903 119.149 120.400 -0.581 0.000 2.155 311 K HA -0.016 4.303 4.320 -0.001 0.000 0.203 311 K C -0.466 176.110 176.600 -0.039 0.000 1.052 311 K CA 0.699 56.647 56.287 -0.565 0.000 0.948 311 K CB 0.027 31.914 32.500 -1.022 0.000 0.728 311 K HN 0.566 nan 8.250 nan 0.000 0.448 312 W N 1.605 122.932 121.300 0.044 0.000 2.882 312 W HA 0.408 5.067 4.660 -0.001 0.000 0.345 312 W C -2.622 173.911 176.519 0.023 0.000 1.125 312 W CA -3.166 54.248 57.345 0.114 0.000 1.167 312 W CB 0.339 29.861 29.460 0.104 0.000 1.431 312 W HN -0.196 nan 8.180 nan 0.000 0.543 313 P HA -0.000 nan 4.420 nan 0.000 0.272 313 P C -0.159 177.209 177.300 0.114 0.000 1.223 313 P CA 0.439 63.595 63.100 0.092 0.000 0.784 313 P CB 0.599 32.322 31.700 0.038 0.000 0.923 314 D N -2.162 118.279 120.400 0.069 0.000 2.812 314 D HA -0.083 4.556 4.640 -0.001 0.000 0.237 314 D C 0.046 176.394 176.300 0.081 0.000 1.162 314 D CA 1.424 55.463 54.000 0.066 0.000 0.740 314 D CB -1.789 39.041 40.800 0.050 0.000 1.000 314 D HN 0.710 nan 8.370 nan 0.000 0.416 315 S N -1.514 114.237 115.700 0.085 0.000 2.547 315 S HA 0.434 4.903 4.470 -0.001 0.000 0.270 315 S C -0.858 173.803 174.600 0.102 0.000 1.150 315 S CA -0.813 57.414 58.200 0.046 0.000 0.850 315 S CB 1.398 64.666 63.200 0.115 0.000 1.118 315 S HN 0.494 nan 8.310 nan 0.000 0.461 316 H N 2.996 122.100 119.070 0.056 0.000 2.848 316 H HA 0.284 4.839 4.556 -0.001 0.000 0.341 316 H C -1.885 173.482 175.328 0.065 0.000 1.060 316 H CA -1.306 54.782 56.048 0.066 0.000 1.444 316 H CB 0.527 30.344 29.762 0.091 0.000 1.446 316 H HN 0.431 nan 8.280 nan 0.000 0.583 317 P HA 0.076 nan 4.420 nan 0.000 0.276 317 P C -0.976 176.494 177.300 0.284 0.000 1.252 317 P CA -0.380 62.801 63.100 0.135 0.000 0.802 317 P CB 1.421 33.101 31.700 -0.032 0.000 1.035 318 D N -1.908 118.673 120.400 0.303 0.000 2.615 318 D HA 0.431 5.070 4.640 -0.001 0.000 0.267 318 D C 0.790 177.356 176.300 0.445 0.000 1.236 318 D CA -0.923 53.352 54.000 0.458 0.000 0.839 318 D CB 0.227 41.272 40.800 0.410 0.000 1.380 318 D HN 0.186 nan 8.370 nan 0.000 0.433 319 A N 0.192 123.317 122.820 0.508 0.000 1.908 319 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 319 A C 2.016 179.636 177.584 0.061 0.000 1.181 319 A CA 1.730 54.066 52.037 0.499 0.000 0.627 319 A CB -1.015 18.296 19.000 0.518 0.000 0.818 319 A HN 0.634 nan 8.150 nan 0.000 0.445 320 L N -1.374 119.746 121.223 -0.171 0.000 1.994 320 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 320 L C 2.500 179.066 176.870 -0.508 0.000 1.071 320 L CA 2.375 56.723 54.840 -0.820 0.000 0.745 320 L CB -0.410 41.439 42.059 -0.350 0.000 0.892 320 L HN 0.562 nan 8.230 nan 0.000 0.431 321 H N -0.703 118.334 119.070 -0.055 0.000 2.462 321 H HA 0.020 4.575 4.556 -0.001 0.000 0.292 321 H C 2.135 177.439 175.328 -0.040 0.000 1.049 321 H CA 1.016 57.060 56.048 -0.007 0.000 1.334 321 H CB -0.150 29.641 29.762 0.049 0.000 1.404 321 H HN 0.525 nan 8.280 nan 0.000 0.544 322 A N 0.392 123.249 122.820 0.062 0.000 1.873 322 A HA -0.227 4.093 4.320 -0.001 0.000 0.215 322 A C 2.084 179.707 177.584 0.066 0.000 1.186 322 A CA 1.570 53.636 52.037 0.048 0.000 0.616 322 A CB -0.938 17.928 19.000 -0.223 0.000 0.823 322 A HN 0.523 nan 8.150 nan 0.000 0.442 323 Y N -0.543 119.678 120.300 -0.131 0.000 2.114 323 Y HA -0.176 4.373 4.550 -0.001 0.000 0.284 323 Y C 1.966 177.508 175.900 -0.596 0.000 1.143 323 Y CA 1.770 59.638 58.100 -0.387 0.000 1.135 323 Y CB -0.607 37.388 38.460 -0.776 0.000 0.980 323 Y HN 0.282 nan 8.280 nan 0.000 0.499 324 F N -0.257 119.314 119.950 -0.632 0.000 2.293 324 F HA -0.038 4.489 4.527 -0.001 0.000 0.300 324 F C 2.538 177.963 175.800 -0.627 0.000 1.086 324 F CA 0.738 58.260 58.000 -0.798 0.000 1.375 324 F CB -0.635 37.913 39.000 -0.752 0.000 1.045 324 F HN 0.168 nan 8.300 nan 0.000 0.516 325 G N 0.441 108.994 108.800 -0.413 0.000 2.402 325 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.216 325 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.216 325 G C 1.679 176.126 174.900 -0.756 0.000 1.162 325 G CA 0.683 45.393 45.100 -0.651 0.000 0.777 325 G HN 0.320 nan 8.290 nan 0.000 0.539 326 I N 0.337 120.501 120.570 -0.677 0.000 2.252 326 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 326 I C 2.693 178.524 176.117 -0.476 0.000 1.102 326 I CA 0.602 61.607 61.300 -0.492 0.000 1.385 326 I CB -0.207 37.668 38.000 -0.208 0.000 1.064 326 I HN 0.185 nan 8.210 nan 0.000 0.414 327 C N 0.787 119.728 119.300 -0.598 0.000 2.435 327 C HA -0.065 4.395 4.460 -0.001 0.000 0.279 327 C C 2.911 177.729 174.990 -0.288 0.000 1.321 327 C CA 0.923 59.636 59.018 -0.509 0.000 1.752 327 C CB -1.676 25.562 27.740 -0.838 0.000 1.959 327 C HN 0.666 nan 8.230 nan 0.000 0.500 328 G N 0.268 108.890 108.800 -0.297 0.000 2.402 328 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.216 328 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.216 328 G C 1.414 176.160 174.900 -0.257 0.000 1.162 328 G CA 0.556 45.511 45.100 -0.242 0.000 0.777 328 G HN 0.345 nan 8.290 nan 0.000 0.539 329 L N 1.217 122.251 121.223 -0.314 0.000 2.046 329 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 329 L C 3.080 179.794 176.870 -0.260 0.000 1.077 329 L CA 1.897 56.554 54.840 -0.306 0.000 0.747 329 L CB -1.015 40.772 42.059 -0.452 0.000 0.896 329 L HN 0.322 nan 8.230 nan 0.000 0.432 330 S N -0.877 114.665 115.700 -0.262 0.000 2.370 330 S HA -0.179 4.290 4.470 -0.001 0.000 0.226 330 S C 2.027 176.539 174.600 -0.146 0.000 1.033 330 S CA 0.952 59.039 58.200 -0.188 0.000 1.011 330 S CB -0.209 62.883 63.200 -0.180 0.000 0.852 330 S HN 0.255 nan 8.310 nan 0.000 0.457 331 L N 1.079 122.182 121.223 -0.200 0.000 2.127 331 L HA 0.074 4.414 4.340 -0.001 0.000 0.211 331 L C 2.170 178.997 176.870 -0.072 0.000 1.089 331 L CA 1.791 56.478 54.840 -0.256 0.000 0.757 331 L CB -0.957 40.727 42.059 -0.625 0.000 0.899 331 L HN 0.500 nan 8.230 nan 0.000 0.434 332 M N -1.510 118.021 119.600 -0.116 0.000 2.428 332 M HA 0.108 4.587 4.480 -0.001 0.000 0.239 332 M C -0.506 175.822 176.300 0.046 0.000 1.121 332 M CA -0.010 55.173 55.300 -0.194 0.000 1.019 332 M CB 0.300 32.541 32.600 -0.599 0.000 1.485 332 M HN 0.076 nan 8.290 nan 0.000 0.484 333 E N 1.686 121.882 120.200 -0.007 0.000 7.387 333 E HA -0.158 4.192 4.350 -0.001 0.000 0.318 333 E C -0.505 176.081 176.600 -0.024 0.000 0.824 333 E CA 0.273 56.675 56.400 0.003 0.000 1.347 333 E CB -0.379 29.361 29.700 0.067 0.000 0.927 333 E HN 0.260 nan 8.360 nan 0.000 0.269 334 E N 1.984 122.133 120.200 -0.085 0.000 2.234 334 E HA 0.361 4.711 4.350 -0.001 0.000 0.266 334 E C -1.011 175.545 176.600 -0.074 0.000 0.877 334 E CA -0.569 55.759 56.400 -0.119 0.000 0.758 334 E CB 1.952 31.472 29.700 -0.301 0.000 1.170 334 E HN 0.261 nan 8.360 nan 0.000 0.415 335 S N 3.060 118.752 115.700 -0.013 0.000 2.525 335 S HA 0.414 4.883 4.470 -0.001 0.000 0.285 335 S C 1.050 175.692 174.600 0.070 0.000 1.283 335 S CA 1.298 59.518 58.200 0.033 0.000 1.072 335 S CB -0.195 63.038 63.200 0.055 0.000 0.867 335 S HN 1.060 nan 8.310 nan 0.000 0.492 336 G N 3.847 112.696 108.800 0.081 0.000 2.195 336 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.224 336 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.224 336 G C 0.018 175.002 174.900 0.141 0.000 0.990 336 G CA 0.086 45.274 45.100 0.147 0.000 0.639 336 G HN 0.725 nan 8.290 nan 0.000 0.514 337 I N 0.799 121.392 120.570 0.039 0.000 2.603 337 I HA 0.479 4.648 4.170 -0.001 0.000 0.300 337 I C 0.691 176.801 176.117 -0.013 0.000 1.017 337 I CA -1.161 60.137 61.300 -0.003 0.000 1.098 337 I CB 1.999 39.911 38.000 -0.146 0.000 1.279 337 I HN 0.120 nan 8.210 nan 0.000 0.437 338 C N 2.981 122.277 119.300 -0.007 0.000 2.422 338 C HA 0.235 4.695 4.460 -0.001 0.000 0.364 338 C C 0.616 175.594 174.990 -0.021 0.000 1.251 338 C CA -0.719 58.297 59.018 -0.003 0.000 2.441 338 C CB 0.810 28.556 27.740 0.009 0.000 2.393 338 C HN 0.689 nan 8.230 nan 0.000 0.606 339 K N 1.383 121.781 120.400 -0.003 0.000 2.378 339 K HA 0.330 4.649 4.320 -0.001 0.000 0.288 339 K C -0.477 176.134 176.600 0.018 0.000 1.057 339 K CA -0.069 56.217 56.287 -0.001 0.000 0.971 339 K CB 0.416 32.923 32.500 0.011 0.000 0.975 339 K HN 0.582 nan 8.250 nan 0.000 0.475 340 V N 5.766 125.686 119.914 0.009 0.000 2.546 340 V HA 0.072 4.191 4.120 -0.001 0.000 0.284 340 V C -0.331 175.848 176.094 0.141 0.000 1.050 340 V CA -0.583 61.754 62.300 0.063 0.000 0.981 340 V CB 0.978 32.807 31.823 0.010 0.000 0.990 340 V HN 0.844 nan 8.190 nan 0.000 0.474 341 H N 8.382 127.515 119.070 0.104 0.000 2.878 341 H HA 0.315 4.870 4.556 -0.001 0.000 0.290 341 H C -2.026 173.423 175.328 0.201 0.000 1.065 341 H CA -1.709 54.413 56.048 0.123 0.000 1.477 341 H CB 1.727 31.559 29.762 0.117 0.000 1.484 341 H HN 0.502 nan 8.280 nan 0.000 0.504 342 P HA -0.164 nan 4.420 nan 0.000 0.215 342 P C 0.919 178.531 177.300 0.519 0.000 1.157 342 P CA 2.433 65.729 63.100 0.326 0.000 0.874 342 P CB 0.244 31.996 31.700 0.086 0.000 0.790 343 A N -1.818 121.324 122.820 0.538 0.000 1.984 343 A HA 0.005 4.325 4.320 -0.001 0.000 0.214 343 A C 1.987 179.794 177.584 0.370 0.000 1.173 343 A CA 0.765 53.033 52.037 0.385 0.000 0.673 343 A CB -1.220 17.917 19.000 0.228 0.000 0.830 343 A HN 0.112 nan 8.150 nan 0.000 0.453 344 L N -0.704 120.592 121.223 0.123 0.000 2.375 344 L HA 0.164 4.504 4.340 -0.001 0.000 0.215 344 L C 0.580 177.635 176.870 0.308 0.000 1.108 344 L CA 1.136 55.950 54.840 -0.044 0.000 0.830 344 L CB -0.685 41.055 42.059 -0.532 0.000 0.959 344 L HN 0.563 nan 8.230 nan 0.000 0.457 345 N N -0.312 118.674 118.700 0.476 0.000 2.756 345 N HA -0.167 4.572 4.740 -0.001 0.000 0.248 345 N C -0.924 174.855 175.510 0.448 0.000 1.062 345 N CA 0.933 54.307 53.050 0.541 0.000 0.696 345 N CB -1.236 37.692 38.487 0.735 0.000 0.946 345 N HN 0.256 nan 8.380 nan 0.000 0.548 346 V N -2.843 117.251 119.914 0.300 0.000 3.178 346 V HA 0.817 4.936 4.120 -0.001 0.000 0.302 346 V C 0.606 176.797 176.094 0.162 0.000 1.262 346 V CA -0.490 61.938 62.300 0.213 0.000 1.030 346 V CB 1.412 33.332 31.823 0.161 0.000 1.074 346 V HN 0.520 nan 8.190 nan 0.000 0.438 347 S N 0.558 116.315 115.700 0.096 0.000 2.569 347 S HA 0.135 4.605 4.470 -0.001 0.000 0.274 347 S C 1.402 176.067 174.600 0.109 0.000 1.353 347 S CA 0.480 58.726 58.200 0.076 0.000 1.023 347 S CB 0.817 64.038 63.200 0.034 0.000 0.876 347 S HN 1.860 nan 8.310 nan 0.000 0.540 348 T N -0.281 114.336 114.554 0.106 0.000 2.821 348 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 348 T C 1.796 176.545 174.700 0.081 0.000 1.046 348 T CA 1.080 63.252 62.100 0.121 0.000 1.139 348 T CB -0.496 68.421 68.868 0.082 0.000 0.871 348 T HN 0.732 nan 8.240 nan 0.000 0.454 349 R N 1.161 121.693 120.500 0.052 0.000 2.096 349 R HA -0.157 4.182 4.340 -0.001 0.000 0.240 349 R C 2.375 178.690 176.300 0.025 0.000 1.139 349 R CA 2.195 58.314 56.100 0.032 0.000 0.952 349 R CB -1.008 29.305 30.300 0.022 0.000 0.854 349 R HN 0.413 nan 8.270 nan 0.000 0.436 350 T N 0.247 114.819 114.554 0.030 0.000 2.746 350 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 350 T C 1.837 176.545 174.700 0.014 0.000 1.039 350 T CA 1.625 63.735 62.100 0.017 0.000 1.142 350 T CB -0.259 68.623 68.868 0.024 0.000 0.866 350 T HN 0.575 nan 8.240 nan 0.000 0.444 351 S N 1.411 117.143 115.700 0.054 0.000 2.442 351 S HA -0.088 4.381 4.470 -0.001 0.000 0.236 351 S C 1.790 176.410 174.600 0.033 0.000 1.007 351 S CA 1.009 59.247 58.200 0.063 0.000 0.965 351 S CB -0.324 62.987 63.200 0.185 0.000 0.773 351 S HN 0.584 nan 8.310 nan 0.000 0.504 352 E N 0.520 120.735 120.200 0.025 0.000 2.122 352 E HA 0.079 4.428 4.350 -0.001 0.000 0.190 352 E C 2.316 178.881 176.600 -0.060 0.000 0.977 352 E CA 0.067 56.464 56.400 -0.005 0.000 0.820 352 E CB -0.100 29.608 29.700 0.014 0.000 0.770 352 E HN 0.216 nan 8.360 nan 0.000 0.462 353 R N 1.329 121.797 120.500 -0.054 0.000 2.091 353 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 353 R C 2.251 178.457 176.300 -0.157 0.000 1.136 353 R CA 1.095 57.149 56.100 -0.077 0.000 0.959 353 R CB -0.696 29.575 30.300 -0.048 0.000 0.856 353 R HN 0.227 nan 8.270 nan 0.000 0.437 354 L N 0.912 122.020 121.223 -0.192 0.000 2.093 354 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 354 L C 2.699 179.193 176.870 -0.626 0.000 1.085 354 L CA 2.019 56.629 54.840 -0.383 0.000 0.755 354 L CB -0.707 41.174 42.059 -0.297 0.000 0.904 354 L HN -0.024 nan 8.230 nan 0.000 0.435 355 R N -0.370 119.909 120.500 -0.369 0.000 2.091 355 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 355 R C 1.978 178.131 176.300 -0.245 0.000 1.136 355 R CA 1.839 57.769 56.100 -0.284 0.000 0.959 355 R CB -1.242 29.001 30.300 -0.094 0.000 0.856 355 R HN 0.660 nan 8.270 nan 0.000 0.437 356 D N 0.331 120.607 120.400 -0.208 0.000 2.084 356 D HA -0.067 4.573 4.640 -0.001 0.000 0.194 356 D C 2.107 178.258 176.300 -0.249 0.000 0.990 356 D CA 1.559 55.461 54.000 -0.164 0.000 0.826 356 D CB -0.501 40.231 40.800 -0.114 0.000 0.971 356 D HN 0.295 nan 8.370 nan 0.000 0.453 357 L N 0.404 121.406 121.223 -0.370 0.000 2.021 357 L HA -0.261 4.078 4.340 -0.001 0.000 0.215 357 L C 2.406 178.723 176.870 -0.922 0.000 1.074 357 L CA 1.578 56.062 54.840 -0.594 0.000 0.760 357 L CB -0.354 41.327 42.059 -0.630 0.000 0.889 357 L HN 0.272 nan 8.230 nan 0.000 0.433 358 H N -1.770 116.810 119.070 -0.816 0.000 2.387 358 H HA -0.199 4.356 4.556 -0.001 0.000 0.299 358 H C 2.471 177.644 175.328 -0.258 0.000 1.090 358 H CA 0.955 56.638 56.048 -0.608 0.000 1.332 358 H CB 0.068 29.629 29.762 -0.335 0.000 1.386 358 H HN 0.520 nan 8.280 nan 0.000 0.516 359 Q N 1.147 120.901 119.800 -0.076 0.000 2.050 359 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 359 Q C 2.468 178.476 176.000 0.015 0.000 0.980 359 Q CA 1.773 57.569 55.803 -0.012 0.000 0.840 359 Q CB -1.036 27.688 28.738 -0.023 0.000 0.898 359 Q HN 0.632 nan 8.270 nan 0.000 0.424 360 S N -1.367 114.314 115.700 -0.032 0.000 2.469 360 S HA -0.123 4.346 4.470 -0.001 0.000 0.238 360 S C 1.670 176.405 174.600 0.225 0.000 0.998 360 S CA 1.110 59.345 58.200 0.059 0.000 0.957 360 S CB -0.457 62.765 63.200 0.036 0.000 0.764 360 S HN 0.753 nan 8.310 nan 0.000 0.514 361 W N 2.023 123.348 121.300 0.042 0.000 2.523 361 W HA 0.321 4.980 4.660 -0.001 0.000 0.278 361 W C 2.967 179.492 176.519 0.011 0.000 1.236 361 W CA 0.243 57.602 57.345 0.023 0.000 1.306 361 W CB -1.041 28.427 29.460 0.014 0.000 1.101 361 W HN 0.535 nan 8.180 nan 0.000 0.577 362 K N 0.676 121.218 120.400 0.237 0.000 2.280 362 K HA -0.074 4.246 4.320 -0.001 0.000 0.202 362 K C 1.236 177.896 176.600 0.100 0.000 1.047 362 K CA 1.679 58.048 56.287 0.137 0.000 0.942 362 K CB -1.548 31.010 32.500 0.097 0.000 0.739 362 K HN 0.312 nan 8.250 nan 0.000 0.457 363 T N 0.000 114.617 114.554 0.106 0.000 3.816 363 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 363 T CA 0.000 62.145 62.100 0.076 0.000 1.349 363 T CB 0.000 68.909 68.868 0.069 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658