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 1tno_1_H 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 0.000 176.914 176.870 0.073 0.000 1.165 18 L CA 0.000 54.867 54.840 0.044 0.000 0.813 18 L CB 0.000 42.084 42.059 0.043 0.000 0.961 19 D N 0.791 121.239 120.400 0.080 0.000 2.553 19 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 19 D C -0.583 175.839 176.300 0.204 0.000 1.062 19 D CA -0.546 53.532 54.000 0.131 0.000 1.085 19 D CB 1.254 42.112 40.800 0.098 0.000 1.350 19 D HN 0.139 nan 8.370 nan 0.000 0.575 20 F N 0.596 120.590 119.950 0.074 0.000 2.404 20 F HA 0.275 4.802 4.527 -0.000 0.000 0.359 20 F C -0.298 175.543 175.800 0.070 0.000 1.134 20 F CA -1.158 56.915 58.000 0.122 0.000 1.160 20 F CB 0.163 39.248 39.000 0.141 0.000 1.186 20 F HN 0.108 nan 8.300 nan 0.000 0.526 21 L N 7.608 128.588 121.223 -0.404 0.000 2.511 21 L HA 0.169 4.509 4.340 -0.000 0.000 0.239 21 L C 1.961 178.336 176.870 -0.825 0.000 1.400 21 L CA 0.430 54.945 54.840 -0.542 0.000 1.226 21 L CB -1.247 40.504 42.059 -0.513 0.000 1.475 21 L HN 0.652 nan 8.230 nan 0.000 0.428 22 R N 0.422 120.404 120.500 -0.864 0.000 2.159 22 R HA -0.243 4.097 4.340 -0.000 0.000 0.252 22 R C 1.324 177.440 176.300 -0.307 0.000 1.144 22 R CA 2.314 58.043 56.100 -0.618 0.000 0.961 22 R CB 0.104 30.288 30.300 -0.194 0.000 0.877 22 R HN 0.508 nan 8.270 nan 0.000 0.444 23 D N -0.420 119.829 120.400 -0.251 0.000 2.117 23 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 23 D C 1.993 178.169 176.300 -0.207 0.000 0.987 23 D CA 1.063 54.964 54.000 -0.165 0.000 0.829 23 D CB -0.285 40.437 40.800 -0.130 0.000 0.961 23 D HN 0.320 nan 8.370 nan 0.000 0.460 24 R N -0.147 120.144 120.500 -0.349 0.000 2.120 24 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 24 R C 2.150 178.233 176.300 -0.361 0.000 1.123 24 R CA 1.004 56.880 56.100 -0.373 0.000 0.975 24 R CB 0.010 30.013 30.300 -0.495 0.000 0.866 24 R HN 0.328 nan 8.270 nan 0.000 0.446 25 H N -0.976 117.938 119.070 -0.260 0.000 2.470 25 H HA -0.021 4.535 4.556 -0.000 0.000 0.289 25 H C 2.113 177.329 175.328 -0.187 0.000 1.033 25 H CA 1.121 56.988 56.048 -0.301 0.000 1.331 25 H CB 0.011 29.603 29.762 -0.283 0.000 1.414 25 H HN 0.042 nan 8.280 nan 0.000 0.545 26 V N 0.597 120.538 119.914 0.044 0.000 2.358 26 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 26 V C 2.802 178.949 176.094 0.088 0.000 1.047 26 V CA 1.816 64.196 62.300 0.133 0.000 1.035 26 V CB -0.636 31.237 31.823 0.084 0.000 0.658 26 V HN 0.239 nan 8.190 nan 0.000 0.452 27 R N -0.529 119.976 120.500 0.009 0.000 2.081 27 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 27 R C 2.138 178.431 176.300 -0.011 0.000 1.131 27 R CA 1.980 58.072 56.100 -0.013 0.000 0.960 27 R CB -1.211 29.060 30.300 -0.049 0.000 0.856 27 R HN 0.680 nan 8.270 nan 0.000 0.436 28 F N 0.250 120.101 119.950 -0.165 0.000 2.091 28 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 28 F C 1.950 177.676 175.800 -0.124 0.000 1.103 28 F CA 2.198 60.076 58.000 -0.203 0.000 1.228 28 F CB -0.492 38.311 39.000 -0.328 0.000 0.984 28 F HN 0.238 nan 8.300 nan 0.000 0.477 29 F N 0.273 120.340 119.950 0.195 0.000 2.234 29 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 29 F C 2.524 178.280 175.800 -0.072 0.000 1.087 29 F CA 1.019 59.062 58.000 0.071 0.000 1.340 29 F CB -0.543 38.528 39.000 0.117 0.000 1.031 29 F HN 0.046 nan 8.300 nan 0.000 0.500 30 Q N 0.250 120.115 119.800 0.108 0.000 2.050 30 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 30 Q C 2.223 178.175 176.000 -0.081 0.000 0.980 30 Q CA 1.427 57.233 55.803 0.004 0.000 0.840 30 Q CB -0.307 28.426 28.738 -0.009 0.000 0.898 30 Q HN 0.416 nan 8.270 nan 0.000 0.424 31 R N -0.064 120.349 120.500 -0.145 0.000 2.105 31 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 31 R C 2.488 178.641 176.300 -0.245 0.000 1.135 31 R CA 1.528 57.501 56.100 -0.212 0.000 0.967 31 R CB -0.465 29.664 30.300 -0.284 0.000 0.861 31 R HN 0.299 nan 8.270 nan 0.000 0.442 32 C N 0.324 119.463 119.300 -0.268 0.000 2.429 32 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 32 C C 2.227 177.119 174.990 -0.163 0.000 1.262 32 C CA 0.341 59.225 59.018 -0.223 0.000 1.733 32 C CB -0.708 26.965 27.740 -0.111 0.000 2.010 32 C HN 0.403 nan 8.230 nan 0.000 0.483 33 L N 0.805 121.949 121.223 -0.133 0.000 2.456 33 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 33 L C 2.217 178.970 176.870 -0.195 0.000 1.148 33 L CA 1.534 56.275 54.840 -0.166 0.000 0.825 33 L CB -1.471 40.506 42.059 -0.136 0.000 0.937 33 L HN 0.593 nan 8.230 nan 0.000 0.450 34 Q N -1.218 118.479 119.800 -0.171 0.000 1.957 34 Q HA 0.162 4.501 4.340 -0.000 0.000 0.251 34 Q C -0.102 175.802 176.000 -0.160 0.000 0.973 34 Q CA 0.422 56.129 55.803 -0.161 0.000 0.862 34 Q CB 0.303 28.961 28.738 -0.135 0.000 0.962 34 Q HN 0.125 nan 8.270 nan 0.000 0.473 35 V N 1.204 121.028 119.914 -0.149 0.000 2.789 35 V HA 0.414 4.534 4.120 -0.000 0.000 0.311 35 V C -0.927 175.076 176.094 -0.152 0.000 1.073 35 V CA -0.612 61.611 62.300 -0.129 0.000 0.921 35 V CB 2.097 33.862 31.823 -0.096 0.000 1.009 35 V HN 0.251 nan 8.190 nan 0.000 0.426 36 L N 4.138 125.282 121.223 -0.132 0.000 2.333 36 L HA 0.646 4.985 4.340 -0.000 0.000 0.269 36 L C -2.423 174.427 176.870 -0.033 0.000 1.010 36 L CA -1.833 52.902 54.840 -0.175 0.000 0.818 36 L CB 2.066 43.995 42.059 -0.216 0.000 1.306 36 L HN 0.443 nan 8.230 nan 0.000 0.430 37 P HA 0.062 nan 4.420 nan 0.000 0.271 37 P C 0.305 177.757 177.300 0.253 0.000 1.218 37 P CA -0.398 62.809 63.100 0.179 0.000 0.780 37 P CB 0.685 32.548 31.700 0.272 0.000 0.901 38 E N 1.963 122.245 120.200 0.137 0.000 2.393 38 E HA -0.276 4.074 4.350 -0.000 0.000 0.201 38 E C 1.741 178.395 176.600 0.089 0.000 1.025 38 E CA 0.861 57.323 56.400 0.104 0.000 0.856 38 E CB 0.031 29.767 29.700 0.060 0.000 0.771 38 E HN 0.394 nan 8.360 nan 0.000 0.526 39 R N -0.056 120.499 120.500 0.091 0.000 2.339 39 R HA -0.092 4.248 4.340 -0.000 0.000 0.199 39 R C 0.634 176.728 176.300 -0.343 0.000 1.018 39 R CA 1.113 57.143 56.100 -0.116 0.000 1.036 39 R CB -0.857 29.331 30.300 -0.186 0.000 0.899 39 R HN 0.291 nan 8.270 nan 0.000 0.473 40 Y N -0.249 120.072 120.300 0.034 0.000 2.696 40 Y HA 0.126 4.676 4.550 -0.000 0.000 0.260 40 Y C 2.273 178.194 175.900 0.035 0.000 1.165 40 Y CA -0.160 57.966 58.100 0.042 0.000 1.189 40 Y CB 0.371 38.856 38.460 0.042 0.000 1.180 40 Y HN 0.324 nan 8.280 nan 0.000 0.538 41 S N -0.806 114.956 115.700 0.103 0.000 2.419 41 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 41 S C 1.974 176.601 174.600 0.045 0.000 1.016 41 S CA 1.350 59.592 58.200 0.071 0.000 0.974 41 S CB -0.663 62.564 63.200 0.045 0.000 0.786 41 S HN 0.454 nan 8.310 nan 0.000 0.492 42 S N 1.006 116.727 115.700 0.035 0.000 2.603 42 S HA 0.227 4.697 4.470 -0.000 0.000 0.229 42 S C 1.282 175.902 174.600 0.035 0.000 0.972 42 S CA 0.204 58.417 58.200 0.023 0.000 0.935 42 S CB -0.626 62.586 63.200 0.019 0.000 0.769 42 S HN 0.577 nan 8.310 nan 0.000 0.536 43 L N 0.371 121.634 121.223 0.067 0.000 2.693 43 L HA 0.337 4.677 4.340 -0.000 0.000 0.235 43 L C 2.287 179.177 176.870 0.033 0.000 1.127 43 L CA 0.103 54.987 54.840 0.073 0.000 0.914 43 L CB -0.093 42.054 42.059 0.146 0.000 1.193 43 L HN 0.207 nan 8.230 nan 0.000 0.502 44 E N 1.403 121.609 120.200 0.010 0.000 2.065 44 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 44 E C 2.003 178.554 176.600 -0.082 0.000 1.016 44 E CA 2.522 58.916 56.400 -0.010 0.000 0.818 44 E CB -0.228 29.453 29.700 -0.031 0.000 0.749 44 E HN 0.421 nan 8.360 nan 0.000 0.453 45 T N -2.299 112.118 114.554 -0.229 0.000 3.163 45 T HA -0.008 4.342 4.350 -0.000 0.000 0.260 45 T C 1.009 175.603 174.700 -0.177 0.000 1.156 45 T CA 0.753 62.648 62.100 -0.343 0.000 1.072 45 T CB -0.368 68.198 68.868 -0.503 0.000 0.937 45 T HN 0.154 nan 8.240 nan 0.000 0.528 46 S N -0.705 114.937 115.700 -0.097 0.000 2.901 46 S HA 0.410 4.880 4.470 -0.000 0.000 0.248 46 S C 1.053 175.643 174.600 -0.016 0.000 1.021 46 S CA -0.971 57.178 58.200 -0.086 0.000 1.090 46 S CB 0.178 63.324 63.200 -0.090 0.000 1.039 46 S HN 0.320 nan 8.310 nan 0.000 0.514 47 R N 0.192 120.723 120.500 0.051 0.000 2.120 47 R HA 0.062 4.402 4.340 -0.000 0.000 0.234 47 R C 1.915 178.309 176.300 0.157 0.000 1.123 47 R CA 1.094 57.267 56.100 0.123 0.000 0.975 47 R CB -0.406 30.026 30.300 0.219 0.000 0.866 47 R HN 0.400 nan 8.270 nan 0.000 0.446 48 L N 0.960 122.259 121.223 0.127 0.000 2.131 48 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 48 L C 2.261 179.095 176.870 -0.060 0.000 1.092 48 L CA 2.241 57.132 54.840 0.085 0.000 0.759 48 L CB -0.793 41.226 42.059 -0.066 0.000 0.903 48 L HN 0.270 nan 8.230 nan 0.000 0.435 49 T N -3.746 110.710 114.554 -0.164 0.000 3.023 49 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 49 T C 1.906 176.290 174.700 -0.526 0.000 1.093 49 T CA 0.760 62.634 62.100 -0.376 0.000 1.129 49 T CB -0.363 68.269 68.868 -0.394 0.000 0.899 49 T HN 0.189 nan 8.240 nan 0.000 0.491 50 I N 2.138 122.576 120.570 -0.220 0.000 2.353 50 I HA 0.090 4.260 4.170 -0.000 0.000 0.248 50 I C 3.080 179.153 176.117 -0.074 0.000 1.119 50 I CA 0.981 62.237 61.300 -0.073 0.000 1.417 50 I CB -1.715 36.314 38.000 0.049 0.000 1.078 50 I HN 0.382 nan 8.210 nan 0.000 0.421 51 A N 0.920 123.705 122.820 -0.057 0.000 1.902 51 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 51 A C 2.303 179.799 177.584 -0.146 0.000 1.181 51 A CA 1.440 53.444 52.037 -0.056 0.000 0.623 51 A CB -1.118 17.940 19.000 0.096 0.000 0.818 51 A HN 0.389 nan 8.150 nan 0.000 0.443 52 F N -0.059 119.690 119.950 -0.334 0.000 2.095 52 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 52 F C 1.970 177.452 175.800 -0.530 0.000 1.104 52 F CA 1.703 59.431 58.000 -0.453 0.000 1.232 52 F CB -0.484 38.169 39.000 -0.579 0.000 0.987 52 F HN 0.260 nan 8.300 nan 0.000 0.475 53 F N 0.187 119.757 119.950 -0.634 0.000 2.126 53 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 53 F C 2.601 177.841 175.800 -0.933 0.000 1.096 53 F CA 0.558 57.998 58.000 -0.934 0.000 1.255 53 F CB -0.775 38.017 39.000 -0.348 0.000 0.997 53 F HN 0.157 nan 8.300 nan 0.000 0.479 54 A N 0.436 123.009 122.820 -0.412 0.000 1.872 54 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 54 A C 2.131 179.357 177.584 -0.596 0.000 1.187 54 A CA 1.014 52.752 52.037 -0.499 0.000 0.614 54 A CB -0.939 17.994 19.000 -0.112 0.000 0.826 54 A HN 0.316 nan 8.150 nan 0.000 0.442 55 L N -0.897 120.057 121.223 -0.448 0.000 2.005 55 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 55 L C 2.888 179.491 176.870 -0.445 0.000 1.072 55 L CA 1.626 56.251 54.840 -0.358 0.000 0.744 55 L CB -0.589 41.315 42.059 -0.259 0.000 0.895 55 L HN 0.454 nan 8.230 nan 0.000 0.433 56 S N -0.120 115.168 115.700 -0.687 0.000 2.399 56 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 56 S C 1.935 176.300 174.600 -0.393 0.000 1.022 56 S CA 1.271 59.090 58.200 -0.634 0.000 0.983 56 S CB -0.380 62.081 63.200 -1.232 0.000 0.803 56 S HN 0.544 nan 8.310 nan 0.000 0.480 57 G N 1.155 109.586 108.800 -0.615 0.000 2.402 57 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.216 57 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.216 57 G C 1.382 176.098 174.900 -0.307 0.000 1.162 57 G CA 0.625 45.392 45.100 -0.556 0.000 0.777 57 G HN 0.509 nan 8.290 nan 0.000 0.539 58 L N 0.307 121.328 121.223 -0.336 0.000 2.093 58 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 58 L C 2.515 179.367 176.870 -0.029 0.000 1.085 58 L CA 1.281 56.096 54.840 -0.043 0.000 0.755 58 L CB -0.261 41.773 42.059 -0.040 0.000 0.904 58 L HN 0.207 nan 8.230 nan 0.000 0.435 59 D N -0.019 120.324 120.400 -0.094 0.000 2.117 59 D HA -0.255 4.385 4.640 -0.000 0.000 0.197 59 D C 2.140 178.427 176.300 -0.021 0.000 0.987 59 D CA 1.245 55.211 54.000 -0.057 0.000 0.829 59 D CB 0.096 40.842 40.800 -0.090 0.000 0.961 59 D HN 0.004 nan 8.370 nan 0.000 0.460 60 M N -0.377 119.207 119.600 -0.028 0.000 2.213 60 M HA 0.068 4.548 4.480 -0.000 0.000 0.263 60 M C 1.434 177.759 176.300 0.043 0.000 1.062 60 M CA 1.173 56.468 55.300 -0.008 0.000 1.105 60 M CB -0.032 32.540 32.600 -0.047 0.000 1.385 60 M HN 0.114 nan 8.290 nan 0.000 0.417 61 L N -1.293 119.984 121.223 0.090 0.000 2.607 61 L HA 0.103 4.443 4.340 -0.000 0.000 0.228 61 L C 0.059 176.988 176.870 0.098 0.000 1.123 61 L CA -0.177 54.749 54.840 0.144 0.000 0.890 61 L CB -0.351 41.844 42.059 0.227 0.000 1.103 61 L HN 0.249 nan 8.230 nan 0.000 0.468 62 D N 0.498 120.934 120.400 0.059 0.000 2.828 62 D HA -0.197 4.443 4.640 -0.000 0.000 0.241 62 D C 0.098 176.425 176.300 0.045 0.000 1.142 62 D CA 0.656 54.681 54.000 0.042 0.000 0.755 62 D CB -0.668 40.158 40.800 0.042 0.000 1.014 62 D HN 0.203 nan 8.370 nan 0.000 0.420 63 S N 0.336 116.062 115.700 0.042 0.000 3.093 63 S HA 0.166 4.636 4.470 -0.000 0.000 0.251 63 S C 1.479 176.094 174.600 0.025 0.000 0.905 63 S CA -0.588 57.637 58.200 0.042 0.000 1.124 63 S CB 0.189 63.431 63.200 0.069 0.000 1.124 63 S HN 0.401 nan 8.310 nan 0.000 0.574 64 L N 2.214 123.442 121.223 0.008 0.000 2.353 64 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 64 L C 2.332 179.201 176.870 -0.001 0.000 1.133 64 L CA 1.294 56.129 54.840 -0.007 0.000 0.798 64 L CB -0.287 41.761 42.059 -0.018 0.000 0.922 64 L HN 0.517 nan 8.230 nan 0.000 0.445 65 D N 0.134 120.537 120.400 0.006 0.000 2.263 65 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 65 D C 1.725 178.027 176.300 0.003 0.000 0.971 65 D CA 1.400 55.403 54.000 0.005 0.000 0.867 65 D CB -0.369 40.436 40.800 0.008 0.000 0.929 65 D HN 0.392 nan 8.370 nan 0.000 0.492 66 V N -0.485 119.432 119.914 0.005 0.000 3.623 66 V HA 0.107 4.226 4.120 -0.000 0.000 0.274 66 V C 0.714 176.804 176.094 -0.007 0.000 1.244 66 V CA 0.183 62.483 62.300 0.001 0.000 1.182 66 V CB -1.252 30.577 31.823 0.009 0.000 0.925 66 V HN 0.221 nan 8.190 nan 0.000 0.462 67 V N -2.568 117.340 119.914 -0.009 0.000 3.078 67 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 67 V C -0.355 175.734 176.094 -0.009 0.000 1.138 67 V CA -0.968 61.322 62.300 -0.017 0.000 1.007 67 V CB 1.933 33.740 31.823 -0.027 0.000 1.045 67 V HN 0.234 nan 8.190 nan 0.000 0.432 68 N N 2.303 120.997 118.700 -0.010 0.000 2.555 68 N HA 0.235 4.975 4.740 -0.000 0.000 0.244 68 N C 0.896 176.417 175.510 0.019 0.000 1.114 68 N CA -0.024 53.029 53.050 0.005 0.000 0.963 68 N CB 0.836 39.325 38.487 0.004 0.000 1.276 68 N HN 0.818 nan 8.380 nan 0.000 0.510 69 K N 1.501 121.914 120.400 0.022 0.000 2.113 69 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 69 K C 1.557 178.194 176.600 0.062 0.000 1.047 69 K CA 2.137 58.445 56.287 0.034 0.000 0.928 69 K CB -0.088 32.429 32.500 0.029 0.000 0.716 69 K HN 0.646 nan 8.250 nan 0.000 0.446 70 D N 1.738 122.175 120.400 0.062 0.000 2.117 70 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 70 D C 1.681 178.047 176.300 0.111 0.000 0.982 70 D CA 1.389 55.440 54.000 0.084 0.000 0.828 70 D CB -0.344 40.496 40.800 0.066 0.000 0.967 70 D HN 0.149 nan 8.370 nan 0.000 0.464 71 D N 0.076 120.530 120.400 0.091 0.000 2.097 71 D HA -0.064 4.575 4.640 -0.000 0.000 0.195 71 D C 2.301 178.704 176.300 0.171 0.000 0.989 71 D CA 0.598 54.665 54.000 0.112 0.000 0.827 71 D CB -0.263 40.569 40.800 0.054 0.000 0.966 71 D HN 0.522 nan 8.370 nan 0.000 0.456 72 I N 0.948 121.598 120.570 0.133 0.000 2.286 72 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 72 I C 2.414 178.689 176.117 0.263 0.000 1.115 72 I CA 0.663 62.076 61.300 0.189 0.000 1.392 72 I CB -0.161 37.895 38.000 0.093 0.000 1.065 72 I HN -0.036 nan 8.210 nan 0.000 0.418 73 I N 0.437 121.124 120.570 0.196 0.000 2.394 73 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 73 I C 2.463 178.758 176.117 0.296 0.000 1.136 73 I CA 1.085 62.505 61.300 0.199 0.000 1.425 73 I CB -0.348 37.773 38.000 0.201 0.000 1.079 73 I HN 0.235 nan 8.210 nan 0.000 0.425 74 E N -0.092 120.294 120.200 0.310 0.000 2.107 74 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 74 E C 1.731 178.541 176.600 0.350 0.000 0.982 74 E CA 1.042 57.641 56.400 0.332 0.000 0.809 74 E CB -0.368 29.530 29.700 0.329 0.000 0.756 74 E HN 0.600 nan 8.360 nan 0.000 0.459 75 W N 1.831 123.265 121.300 0.223 0.000 2.355 75 W HA -0.105 4.555 4.660 -0.000 0.000 0.309 75 W C 1.971 178.559 176.519 0.116 0.000 1.206 75 W CA 1.301 58.780 57.345 0.223 0.000 1.284 75 W CB -0.433 29.127 29.460 0.166 0.000 1.145 75 W HN -0.077 nan 8.180 nan 0.000 0.502 76 I N -0.535 120.056 120.570 0.034 0.000 2.163 76 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 76 I C 2.105 178.126 176.117 -0.160 0.000 1.085 76 I CA 1.508 62.671 61.300 -0.228 0.000 1.347 76 I CB -0.888 37.025 38.000 -0.144 0.000 1.044 76 I HN -0.069 nan 8.210 nan 0.000 0.408 77 Y N 1.060 121.350 120.300 -0.017 0.000 2.403 77 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 77 Y C 2.886 178.640 175.900 -0.244 0.000 1.143 77 Y CA 1.351 59.419 58.100 -0.053 0.000 1.257 77 Y CB -0.566 37.870 38.460 -0.039 0.000 0.984 77 Y HN 0.273 nan 8.280 nan 0.000 0.550 78 S N -1.103 114.465 115.700 -0.220 0.000 2.561 78 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 78 S C 1.443 175.818 174.600 -0.375 0.000 0.977 78 S CA 0.536 58.466 58.200 -0.450 0.000 0.926 78 S CB -0.586 62.153 63.200 -0.769 0.000 0.769 78 S HN 0.484 nan 8.310 nan 0.000 0.533 79 L N 0.497 121.513 121.223 -0.345 0.000 2.607 79 L HA 0.294 4.634 4.340 -0.000 0.000 0.228 79 L C 1.225 177.877 176.870 -0.365 0.000 1.123 79 L CA -0.054 54.605 54.840 -0.301 0.000 0.890 79 L CB -0.135 41.750 42.059 -0.290 0.000 1.103 79 L HN 0.403 nan 8.230 nan 0.000 0.468 80 Q N 1.368 120.821 119.800 -0.578 0.000 2.296 80 Q HA 0.198 4.538 4.340 -0.000 0.000 0.262 80 Q C -0.718 174.958 176.000 -0.540 0.000 0.981 80 Q CA -0.250 54.950 55.803 -1.005 0.000 0.905 80 Q CB 1.507 29.630 28.738 -1.025 0.000 1.186 80 Q HN -0.021 nan 8.270 nan 0.000 0.399 81 V N 6.950 126.583 119.914 -0.469 0.000 2.356 81 V HA 0.172 4.292 4.120 -0.000 0.000 0.258 81 V C 0.185 176.133 176.094 -0.244 0.000 1.065 81 V CA -0.152 61.981 62.300 -0.277 0.000 0.935 81 V CB 0.105 31.811 31.823 -0.195 0.000 1.061 81 V HN 0.727 nan 8.190 nan 0.000 0.484 82 L N 7.803 128.901 121.223 -0.208 0.000 2.421 82 L HA 0.484 4.824 4.340 -0.000 0.000 0.263 82 L C -1.848 174.951 176.870 -0.119 0.000 1.122 82 L CA -1.825 52.918 54.840 -0.162 0.000 0.804 82 L CB 1.321 43.289 42.059 -0.151 0.000 1.150 82 L HN 0.378 nan 8.230 nan 0.000 0.457 83 P HA 0.074 nan 4.420 nan 0.000 0.271 83 P C -0.463 176.795 177.300 -0.071 0.000 1.216 83 P CA -0.349 62.704 63.100 -0.078 0.000 0.776 83 P CB 0.715 32.373 31.700 -0.070 0.000 0.881 84 T N -1.406 113.111 114.554 -0.062 0.000 2.698 84 T HA 0.247 4.597 4.350 -0.000 0.000 0.295 84 T C 1.747 176.417 174.700 -0.050 0.000 1.007 84 T CA 0.346 62.413 62.100 -0.054 0.000 0.980 84 T CB -0.379 68.460 68.868 -0.048 0.000 1.036 84 T HN 0.432 nan 8.240 nan 0.000 0.526 85 E N 1.026 121.200 120.200 -0.044 0.000 2.049 85 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 85 E C 1.622 178.199 176.600 -0.038 0.000 1.007 85 E CA 1.939 58.315 56.400 -0.040 0.000 0.809 85 E CB -1.482 28.196 29.700 -0.036 0.000 0.749 85 E HN 0.966 nan 8.360 nan 0.000 0.450 86 D N -0.470 119.908 120.400 -0.037 0.000 2.363 86 D HA -0.076 4.564 4.640 -0.000 0.000 0.226 86 D C 0.445 176.723 176.300 -0.037 0.000 1.020 86 D CA 0.486 54.465 54.000 -0.035 0.000 0.892 86 D CB -0.473 40.307 40.800 -0.033 0.000 0.900 86 D HN 0.537 nan 8.370 nan 0.000 0.531 87 R N -0.193 120.282 120.500 -0.041 0.000 3.516 87 R HA -0.160 4.180 4.340 -0.000 0.000 0.271 87 R C 0.534 176.810 176.300 -0.040 0.000 1.098 87 R CA 0.880 56.954 56.100 -0.043 0.000 0.732 87 R CB -2.997 27.278 30.300 -0.041 0.000 1.152 87 R HN 0.446 nan 8.270 nan 0.000 0.455 88 S N -0.094 115.582 115.700 -0.041 0.000 2.605 88 S HA 0.003 4.473 4.470 -0.000 0.000 0.217 88 S C 0.931 175.506 174.600 -0.042 0.000 0.958 88 S CA 0.129 58.306 58.200 -0.039 0.000 0.919 88 S CB 0.126 63.303 63.200 -0.038 0.000 0.780 88 S HN 0.546 nan 8.310 nan 0.000 0.507 89 N N 1.009 119.682 118.700 -0.046 0.000 2.351 89 N HA 0.209 4.949 4.740 -0.000 0.000 0.254 89 N C 0.828 176.309 175.510 -0.049 0.000 1.241 89 N CA -0.402 52.619 53.050 -0.049 0.000 0.883 89 N CB -0.493 37.962 38.487 -0.053 0.000 1.202 89 N HN 0.317 nan 8.380 nan 0.000 0.512 90 L N 0.303 121.499 121.223 -0.045 0.000 2.042 90 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 90 L C 0.790 177.637 176.870 -0.039 0.000 1.076 90 L CA 1.568 56.382 54.840 -0.044 0.000 0.749 90 L CB -0.276 41.760 42.059 -0.039 0.000 0.893 90 L HN 0.059 nan 8.230 nan 0.000 0.432 91 D N -0.341 120.038 120.400 -0.034 0.000 2.403 91 D HA -0.098 4.542 4.640 -0.000 0.000 0.227 91 D C 1.530 177.812 176.300 -0.031 0.000 0.995 91 D CA 0.771 54.753 54.000 -0.029 0.000 0.928 91 D CB 0.046 40.829 40.800 -0.027 0.000 0.887 91 D HN 0.232 nan 8.370 nan 0.000 0.529 92 R N -0.864 119.612 120.500 -0.039 0.000 2.565 92 R HA 0.238 4.578 4.340 -0.000 0.000 0.347 92 R C -0.255 176.014 176.300 -0.052 0.000 1.010 92 R CA -0.228 55.847 56.100 -0.041 0.000 1.126 92 R CB 0.495 30.769 30.300 -0.043 0.000 1.331 92 R HN 0.109 nan 8.270 nan 0.000 0.552 93 C N 0.542 119.809 119.300 -0.056 0.000 2.520 93 C HA 0.779 5.239 4.460 -0.000 0.000 0.376 93 C C 1.394 176.352 174.990 -0.053 0.000 1.268 93 C CA 0.190 59.162 59.018 -0.076 0.000 2.414 93 C CB 0.968 28.660 27.740 -0.081 0.000 2.521 93 C HN 0.775 nan 8.230 nan 0.000 0.618 94 G N 0.564 109.314 108.800 -0.084 0.000 2.384 94 G HA2 0.276 4.236 3.960 -0.000 0.000 0.150 94 G HA3 0.276 4.236 3.960 -0.000 0.000 0.150 94 G C -1.602 173.263 174.900 -0.059 0.000 1.269 94 G CA -0.492 44.632 45.100 0.040 0.000 1.094 94 G HN 0.430 nan 8.290 nan 0.000 0.467 95 F N 1.047 120.951 119.950 -0.076 0.000 2.593 95 F HA 0.795 5.322 4.527 -0.000 0.000 0.320 95 F C 0.799 176.555 175.800 -0.073 0.000 1.060 95 F CA -0.728 57.211 58.000 -0.103 0.000 0.940 95 F CB 2.123 41.038 39.000 -0.142 0.000 1.268 95 F HN 0.412 nan 8.300 nan 0.000 0.475 96 R N -0.153 120.385 120.500 0.062 0.000 2.573 96 R HA 0.502 4.842 4.340 -0.000 0.000 0.272 96 R C 0.979 177.303 176.300 0.039 0.000 1.009 96 R CA -0.379 55.747 56.100 0.044 0.000 1.059 96 R CB 0.760 31.042 30.300 -0.029 0.000 1.112 96 R HN 0.899 nan 8.270 nan 0.000 0.517 97 G N -0.173 108.668 108.800 0.068 0.000 2.464 97 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 97 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 97 G C 0.316 175.254 174.900 0.062 0.000 1.138 97 G CA 0.903 46.009 45.100 0.010 0.000 0.793 97 G HN 0.621 nan 8.290 nan 0.000 0.539 98 S N -1.858 113.931 115.700 0.148 0.000 2.714 98 S HA 0.357 4.827 4.470 -0.000 0.000 0.280 98 S C 0.351 175.051 174.600 0.166 0.000 1.200 98 S CA 0.525 58.840 58.200 0.192 0.000 0.900 98 S CB 0.724 64.096 63.200 0.286 0.000 1.235 98 S HN 0.487 nan 8.310 nan 0.000 0.512 99 S N 0.235 116.046 115.700 0.184 0.000 2.583 99 S HA 0.148 4.618 4.470 -0.000 0.000 0.239 99 S C 1.263 175.893 174.600 0.050 0.000 0.966 99 S CA 0.157 58.401 58.200 0.073 0.000 0.973 99 S CB -1.251 62.030 63.200 0.133 0.000 0.794 99 S HN 1.006 nan 8.310 nan 0.000 0.463 100 Y N 0.706 121.030 120.300 0.039 0.000 2.446 100 Y HA 0.092 4.642 4.550 -0.000 0.000 0.287 100 Y C 1.403 177.316 175.900 0.022 0.000 1.159 100 Y CA 0.235 58.357 58.100 0.036 0.000 1.297 100 Y CB -0.721 37.758 38.460 0.031 0.000 0.974 100 Y HN 0.308 nan 8.280 nan 0.000 0.557 101 L N 0.353 121.207 121.223 -0.615 0.000 2.395 101 L HA 0.155 4.494 4.340 -0.000 0.000 0.218 101 L C 1.817 178.604 176.870 -0.139 0.000 1.130 101 L CA 1.017 55.594 54.840 -0.439 0.000 0.826 101 L CB -0.580 41.109 42.059 -0.616 0.000 0.941 101 L HN 0.662 nan 8.230 nan 0.000 0.451 102 G N 0.695 109.445 108.800 -0.083 0.000 2.131 102 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 102 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 102 G C 0.208 175.120 174.900 0.019 0.000 0.990 102 G CA -0.327 44.777 45.100 0.006 0.000 0.671 102 G HN 0.254 nan 8.290 nan 0.000 0.521 103 I N 2.746 123.301 120.570 -0.026 0.000 2.496 103 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 103 I C -0.857 175.272 176.117 0.020 0.000 1.080 103 I CA -1.698 59.598 61.300 -0.007 0.000 1.404 103 I CB 0.682 38.639 38.000 -0.072 0.000 1.403 103 I HN 0.015 nan 8.210 nan 0.000 0.539 104 P HA -0.082 nan 4.420 nan 0.000 0.264 104 P C -0.391 176.965 177.300 0.094 0.000 1.193 104 P CA -0.101 63.045 63.100 0.076 0.000 0.763 104 P CB 0.289 32.023 31.700 0.057 0.000 0.810 105 F N 3.731 123.684 119.950 0.005 0.000 2.579 105 F HA -0.044 4.483 4.527 -0.000 0.000 0.397 105 F C 0.583 176.382 175.800 -0.001 0.000 1.027 105 F CA 1.058 59.064 58.000 0.010 0.000 1.217 105 F CB -0.036 38.986 39.000 0.036 0.000 0.986 105 F HN 0.377 nan 8.300 nan 0.000 0.551 106 N N 7.421 125.790 118.700 -0.552 0.000 2.747 106 N HA 0.253 4.993 4.740 -0.000 0.000 0.262 106 N C -2.908 172.315 175.510 -0.478 0.000 1.261 106 N CA -1.702 51.126 53.050 -0.370 0.000 0.809 106 N CB 1.258 39.633 38.487 -0.186 0.000 1.450 106 N HN 0.165 nan 8.380 nan 0.000 0.560 107 P HA 0.089 nan 4.420 nan 0.000 0.237 107 P C -0.705 176.487 177.300 -0.180 0.000 1.701 107 P CA 0.180 63.109 63.100 -0.285 0.000 0.955 107 P CB -0.617 31.006 31.700 -0.129 0.000 1.937 108 S N -1.045 114.544 115.700 -0.185 0.000 3.631 108 S HA -0.212 4.258 4.470 -0.000 0.000 0.366 108 S C 1.315 175.805 174.600 -0.183 0.000 0.993 108 S CA 1.574 59.668 58.200 -0.177 0.000 1.167 108 S CB -1.636 61.463 63.200 -0.169 0.000 0.909 108 S HN 0.738 nan 8.310 nan 0.000 0.478 109 K N -0.191 120.121 120.400 -0.146 0.000 2.218 109 K HA 0.489 4.809 4.320 -0.000 0.000 0.214 109 K C 0.695 177.240 176.600 -0.092 0.000 1.033 109 K CA 1.169 57.389 56.287 -0.112 0.000 0.949 109 K CB -1.132 31.321 32.500 -0.079 0.000 0.993 109 K HN 0.930 nan 8.250 nan 0.000 0.464 110 N N 2.317 120.968 118.700 -0.081 0.000 2.408 110 N HA 0.493 5.233 4.740 -0.000 0.000 0.260 110 N C -2.112 173.350 175.510 -0.079 0.000 1.242 110 N CA -0.997 52.013 53.050 -0.067 0.000 0.959 110 N CB -0.021 38.435 38.487 -0.052 0.000 1.201 110 N HN 0.484 nan 8.380 nan 0.000 0.511 111 P HA 0.258 nan 4.420 nan 0.000 0.274 111 P C 0.336 177.591 177.300 -0.076 0.000 1.256 111 P CA -0.021 63.036 63.100 -0.072 0.000 0.795 111 P CB -0.052 31.613 31.700 -0.059 0.000 1.038 112 G N -0.535 108.217 108.800 -0.080 0.000 2.365 112 G HA2 0.440 4.400 3.960 -0.000 0.000 0.249 112 G HA3 0.440 4.400 3.960 -0.000 0.000 0.249 112 G C 0.283 175.147 174.900 -0.059 0.000 1.288 112 G CA 0.126 45.177 45.100 -0.081 0.000 0.887 112 G HN 0.747 nan 8.290 nan 0.000 0.524 113 T N 0.731 115.254 114.554 -0.052 0.000 2.728 113 T HA 0.684 5.034 4.350 -0.000 0.000 0.296 113 T C 0.762 175.458 174.700 -0.007 0.000 0.940 113 T CA 0.153 62.236 62.100 -0.027 0.000 1.013 113 T CB 0.459 69.317 68.868 -0.017 0.000 0.912 113 T HN 1.240 nan 8.240 nan 0.000 0.484 114 A N 3.447 126.261 122.820 -0.010 0.000 2.561 114 A HA 0.491 4.811 4.320 -0.000 0.000 0.234 114 A C 0.232 177.847 177.584 0.052 0.000 1.055 114 A CA 0.230 52.267 52.037 -0.001 0.000 0.756 114 A CB -0.085 18.899 19.000 -0.027 0.000 0.986 114 A HN 1.035 nan 8.150 nan 0.000 0.505 115 H N 2.509 121.538 119.070 -0.068 0.000 3.129 115 H HA 0.291 4.847 4.556 -0.000 0.000 0.342 115 H C -2.494 172.775 175.328 -0.099 0.000 1.092 115 H CA -1.211 54.802 56.048 -0.059 0.000 1.310 115 H CB 1.786 31.521 29.762 -0.044 0.000 1.932 115 H HN 0.371 nan 8.280 nan 0.000 0.507 116 P HA -0.087 nan 4.420 nan 0.000 0.218 116 P C 0.073 177.128 177.300 -0.409 0.000 1.146 116 P CA 1.408 64.351 63.100 -0.262 0.000 0.813 116 P CB 0.106 31.561 31.700 -0.409 0.000 0.778 117 Y N -2.291 118.224 120.300 0.358 0.000 2.682 117 Y HA 0.281 4.831 4.550 -0.000 0.000 0.251 117 Y C 0.142 176.008 175.900 -0.056 0.000 1.172 117 Y CA -1.032 57.145 58.100 0.128 0.000 1.186 117 Y CB -0.001 38.540 38.460 0.136 0.000 1.216 117 Y HN -0.154 nan 8.280 nan 0.000 0.540 118 D N 1.430 121.802 120.400 -0.047 0.000 2.280 118 D HA 0.479 5.119 4.640 -0.000 0.000 0.243 118 D C -0.275 175.974 176.300 -0.086 0.000 1.129 118 D CA 0.132 54.019 54.000 -0.189 0.000 0.848 118 D CB 0.720 41.330 40.800 -0.317 0.000 1.107 118 D HN 0.161 nan 8.370 nan 0.000 0.471 119 S N 1.429 117.093 115.700 -0.061 0.000 2.615 119 S HA 0.771 5.241 4.470 -0.000 0.000 0.269 119 S C 0.178 174.768 174.600 -0.015 0.000 1.161 119 S CA -0.941 57.236 58.200 -0.039 0.000 0.817 119 S CB 0.902 64.094 63.200 -0.013 0.000 1.131 119 S HN 0.431 nan 8.310 nan 0.000 0.467 120 G N -0.089 108.703 108.800 -0.014 0.000 2.562 120 G HA2 0.495 4.455 3.960 -0.000 0.000 0.275 120 G HA3 0.495 4.455 3.960 -0.000 0.000 0.275 120 G C -0.822 174.118 174.900 0.066 0.000 1.196 120 G CA -0.287 44.831 45.100 0.029 0.000 0.908 120 G HN 0.846 nan 8.290 nan 0.000 0.524 121 H N 0.869 119.934 119.070 -0.009 0.000 2.658 121 H HA 0.225 4.781 4.556 -0.000 0.000 0.337 121 H C 1.060 176.347 175.328 -0.068 0.000 1.009 121 H CA -0.701 55.316 56.048 -0.052 0.000 1.231 121 H CB 1.796 31.543 29.762 -0.025 0.000 1.508 121 H HN 0.386 nan 8.280 nan 0.000 0.517 122 I N 4.011 124.408 120.570 -0.289 0.000 2.236 122 I HA -0.342 3.828 4.170 -0.000 0.000 0.249 122 I C 1.930 178.072 176.117 0.041 0.000 1.102 122 I CA 1.952 63.150 61.300 -0.170 0.000 1.365 122 I CB -0.046 37.753 38.000 -0.335 0.000 1.051 122 I HN 0.707 nan 8.210 nan 0.000 0.420 123 A N -0.270 122.694 122.820 0.240 0.000 2.066 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 123 A C 2.087 179.767 177.584 0.160 0.000 1.157 123 A CA 1.036 53.273 52.037 0.334 0.000 0.670 123 A CB -0.257 19.015 19.000 0.454 0.000 0.804 123 A HN 0.421 nan 8.150 nan 0.000 0.453 124 M N -0.878 118.818 119.600 0.160 0.000 2.394 124 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 124 M C 1.986 178.229 176.300 -0.095 0.000 1.098 124 M CA 1.471 56.762 55.300 -0.014 0.000 1.149 124 M CB -1.857 30.763 32.600 0.034 0.000 1.369 124 M HN 0.322 nan 8.290 nan 0.000 0.450 125 T N 0.468 115.024 114.554 0.003 0.000 2.746 125 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 125 T C 1.697 176.275 174.700 -0.203 0.000 1.039 125 T CA 1.432 63.496 62.100 -0.061 0.000 1.142 125 T CB -0.462 68.447 68.868 0.068 0.000 0.866 125 T HN 0.349 nan 8.240 nan 0.000 0.444 126 Y N 3.087 123.255 120.300 -0.219 0.000 2.089 126 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 126 Y C 2.700 178.396 175.900 -0.341 0.000 1.139 126 Y CA 1.944 59.887 58.100 -0.260 0.000 1.123 126 Y CB -1.299 37.029 38.460 -0.221 0.000 0.980 126 Y HN 0.296 nan 8.280 nan 0.000 0.493 127 T N -1.941 112.052 114.554 -0.935 0.000 2.881 127 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 127 T C 2.197 176.534 174.700 -0.604 0.000 1.068 127 T CA 1.102 62.570 62.100 -1.054 0.000 1.131 127 T CB -1.353 67.008 68.868 -0.845 0.000 0.871 127 T HN 0.449 nan 8.240 nan 0.000 0.479 128 G N 1.959 110.410 108.800 -0.583 0.000 2.453 128 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 128 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 128 G C 1.491 175.984 174.900 -0.678 0.000 1.201 128 G CA 0.711 45.385 45.100 -0.710 0.000 0.784 128 G HN 0.504 nan 8.290 nan 0.000 0.545 129 L N 0.584 121.406 121.223 -0.669 0.000 2.042 129 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 129 L C 3.109 179.835 176.870 -0.239 0.000 1.076 129 L CA 1.351 55.954 54.840 -0.394 0.000 0.749 129 L CB -0.502 41.415 42.059 -0.238 0.000 0.893 129 L HN 0.333 nan 8.230 nan 0.000 0.432 130 S N -0.932 114.611 115.700 -0.261 0.000 2.370 130 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 130 S C 2.173 176.733 174.600 -0.067 0.000 1.033 130 S CA 1.651 59.765 58.200 -0.143 0.000 1.011 130 S CB -0.307 62.711 63.200 -0.303 0.000 0.852 130 S HN 0.508 nan 8.310 nan 0.000 0.457 131 C N 1.029 120.262 119.300 -0.111 0.000 2.429 131 C HA 0.054 4.514 4.460 -0.000 0.000 0.277 131 C C 2.517 177.452 174.990 -0.092 0.000 1.262 131 C CA 0.565 59.538 59.018 -0.076 0.000 1.733 131 C CB -1.560 26.129 27.740 -0.086 0.000 2.010 131 C HN 0.582 nan 8.230 nan 0.000 0.483 132 L N 0.363 121.497 121.223 -0.148 0.000 2.042 132 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 132 L C 2.378 179.225 176.870 -0.039 0.000 1.076 132 L CA 1.651 56.423 54.840 -0.113 0.000 0.749 132 L CB -0.531 41.416 42.059 -0.185 0.000 0.893 132 L HN 0.367 nan 8.230 nan 0.000 0.432 133 I N -0.329 120.218 120.570 -0.038 0.000 2.252 133 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 133 I C 2.390 178.497 176.117 -0.017 0.000 1.102 133 I CA 1.358 62.649 61.300 -0.014 0.000 1.385 133 I CB -0.194 37.798 38.000 -0.014 0.000 1.064 133 I HN 0.186 nan 8.210 nan 0.000 0.414 134 I N 0.535 121.089 120.570 -0.027 0.000 2.286 134 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 134 I C 2.137 178.236 176.117 -0.030 0.000 1.115 134 I CA 1.428 62.707 61.300 -0.036 0.000 1.392 134 I CB -0.228 37.730 38.000 -0.069 0.000 1.065 134 I HN 0.224 nan 8.210 nan 0.000 0.418 135 L N 0.259 121.468 121.223 -0.022 0.000 2.599 135 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 135 L C 1.657 178.536 176.870 0.015 0.000 1.141 135 L CA 0.714 55.551 54.840 -0.004 0.000 0.877 135 L CB -0.318 41.745 42.059 0.007 0.000 1.009 135 L HN 0.530 nan 8.230 nan 0.000 0.447 136 G N -0.638 108.170 108.800 0.014 0.000 2.194 136 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 136 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 136 G C 0.247 175.176 174.900 0.048 0.000 0.987 136 G CA 0.104 45.219 45.100 0.024 0.000 0.635 136 G HN 0.383 nan 8.290 nan 0.000 0.520 137 D N 1.046 121.487 120.400 0.068 0.000 2.378 137 D HA 0.254 4.893 4.640 -0.000 0.000 0.238 137 D C 1.131 177.505 176.300 0.123 0.000 1.180 137 D CA 0.857 54.928 54.000 0.119 0.000 0.895 137 D CB 0.573 41.473 40.800 0.168 0.000 1.192 137 D HN 0.421 nan 8.370 nan 0.000 0.438 138 D N 0.523 121.021 120.400 0.164 0.000 2.395 138 D HA 0.079 4.719 4.640 -0.000 0.000 0.213 138 D C 0.851 177.331 176.300 0.300 0.000 1.110 138 D CA -0.351 53.767 54.000 0.195 0.000 0.835 138 D CB 0.023 40.929 40.800 0.176 0.000 0.965 138 D HN 0.226 nan 8.370 nan 0.000 0.505 139 L N 0.417 121.815 121.223 0.291 0.000 4.429 139 L HA -0.294 4.046 4.340 -0.000 0.000 0.422 139 L C 1.723 178.737 176.870 0.241 0.000 1.149 139 L CA 1.048 56.078 54.840 0.317 0.000 0.972 139 L CB -2.969 39.298 42.059 0.347 0.000 2.059 139 L HN 0.377 nan 8.230 nan 0.000 0.870 140 S N -1.553 114.259 115.700 0.187 0.000 2.423 140 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 140 S C 1.677 176.279 174.600 0.004 0.000 1.014 140 S CA 1.115 59.357 58.200 0.069 0.000 0.965 140 S CB -0.169 63.063 63.200 0.052 0.000 0.785 140 S HN 0.638 nan 8.310 nan 0.000 0.495 141 R N 0.683 121.177 120.500 -0.010 0.000 2.317 141 R HA 0.326 4.666 4.340 -0.000 0.000 0.208 141 R C -0.570 175.772 176.300 0.069 0.000 0.914 141 R CA -0.073 55.926 56.100 -0.168 0.000 1.060 141 R CB 0.227 30.074 30.300 -0.756 0.000 1.015 141 R HN 0.249 nan 8.270 nan 0.000 0.498 142 V N 1.805 121.850 119.914 0.218 0.000 2.461 142 V HA 0.013 4.133 4.120 -0.000 0.000 0.275 142 V C 0.225 176.350 176.094 0.051 0.000 1.047 142 V CA -0.589 61.847 62.300 0.227 0.000 0.955 142 V CB 1.426 33.401 31.823 0.252 0.000 0.988 142 V HN 0.111 nan 8.190 nan 0.000 0.471 143 D N 5.519 125.925 120.400 0.010 0.000 2.551 143 D HA 0.074 4.714 4.640 -0.000 0.000 0.223 143 D C 1.309 177.583 176.300 -0.045 0.000 1.144 143 D CA -0.295 53.678 54.000 -0.045 0.000 1.025 143 D CB 0.517 41.277 40.800 -0.067 0.000 1.085 143 D HN 0.438 nan 8.370 nan 0.000 0.506 144 K N 1.942 122.299 120.400 -0.072 0.000 2.052 144 K HA -0.211 4.109 4.320 -0.000 0.000 0.215 144 K C 1.421 177.974 176.600 -0.079 0.000 1.053 144 K CA 1.104 57.337 56.287 -0.091 0.000 0.934 144 K CB -0.025 32.365 32.500 -0.184 0.000 0.717 144 K HN 0.439 nan 8.250 nan 0.000 0.450 145 E N 0.543 120.691 120.200 -0.086 0.000 2.110 145 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 145 E C 2.075 178.643 176.600 -0.053 0.000 0.988 145 E CA 1.159 57.518 56.400 -0.069 0.000 0.804 145 E CB -0.211 29.448 29.700 -0.069 0.000 0.745 145 E HN 0.370 nan 8.360 nan 0.000 0.458 146 A N 0.735 123.523 122.820 -0.054 0.000 1.898 146 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 146 A C 2.637 180.198 177.584 -0.038 0.000 1.181 146 A CA 1.306 53.313 52.037 -0.050 0.000 0.620 146 A CB -0.872 18.090 19.000 -0.063 0.000 0.819 146 A HN 0.333 nan 8.150 nan 0.000 0.442 147 C N -0.639 118.646 119.300 -0.026 0.000 2.432 147 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 147 C C 2.634 177.615 174.990 -0.015 0.000 1.249 147 C CA 1.062 60.079 59.018 -0.002 0.000 1.725 147 C CB -1.513 26.249 27.740 0.037 0.000 2.028 147 C HN 0.623 nan 8.230 nan 0.000 0.477 148 L N 0.927 122.133 121.223 -0.029 0.000 2.131 148 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 148 L C 2.834 179.699 176.870 -0.010 0.000 1.092 148 L CA 1.442 56.265 54.840 -0.029 0.000 0.759 148 L CB -0.721 41.312 42.059 -0.043 0.000 0.903 148 L HN 0.347 nan 8.230 nan 0.000 0.435 149 A N 0.331 123.141 122.820 -0.016 0.000 1.898 149 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 149 A C 2.413 179.994 177.584 -0.005 0.000 1.181 149 A CA 1.571 53.600 52.037 -0.012 0.000 0.620 149 A CB -1.103 17.884 19.000 -0.023 0.000 0.819 149 A HN 0.416 nan 8.150 nan 0.000 0.442 150 G N -0.431 108.363 108.800 -0.010 0.000 2.402 150 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 150 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 150 G C 1.579 176.488 174.900 0.014 0.000 1.162 150 G CA 0.875 45.970 45.100 -0.007 0.000 0.777 150 G HN 0.400 nan 8.290 nan 0.000 0.539 151 L N -0.148 121.089 121.223 0.023 0.000 1.989 151 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 151 L C 3.220 180.188 176.870 0.163 0.000 1.071 151 L CA 1.237 56.117 54.840 0.066 0.000 0.749 151 L CB -0.263 41.807 42.059 0.018 0.000 0.890 151 L HN 0.194 nan 8.230 nan 0.000 0.431 152 R N -0.550 120.014 120.500 0.107 0.000 2.117 152 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 152 R C 2.153 178.476 176.300 0.039 0.000 1.143 152 R CA 1.436 57.590 56.100 0.090 0.000 0.968 152 R CB -0.457 29.869 30.300 0.043 0.000 0.863 152 R HN 0.443 nan 8.270 nan 0.000 0.444 153 A N 0.714 123.549 122.820 0.025 0.000 2.067 153 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 153 A C 1.995 179.573 177.584 -0.011 0.000 1.158 153 A CA 0.973 53.007 52.037 -0.004 0.000 0.661 153 A CB -0.274 18.721 19.000 -0.009 0.000 0.801 153 A HN 0.200 nan 8.150 nan 0.000 0.452 154 L N -0.999 120.247 121.223 0.039 0.000 2.418 154 L HA 0.032 4.372 4.340 -0.000 0.000 0.218 154 L C 1.417 178.240 176.870 -0.079 0.000 1.125 154 L CA 0.045 54.915 54.840 0.049 0.000 0.835 154 L CB -0.226 41.931 42.059 0.164 0.000 0.953 154 L HN 0.500 nan 8.230 nan 0.000 0.454 155 Q N 1.397 121.013 119.800 -0.306 0.000 2.314 155 Q HA 0.306 4.646 4.340 -0.000 0.000 0.258 155 Q C -0.561 175.193 176.000 -0.411 0.000 0.954 155 Q CA -0.084 55.239 55.803 -0.801 0.000 0.890 155 Q CB 0.896 29.043 28.738 -0.985 0.000 1.210 155 Q HN 0.234 nan 8.270 nan 0.000 0.410 156 L N 2.316 123.305 121.223 -0.390 0.000 2.416 156 L HA 0.222 4.562 4.340 -0.000 0.000 0.263 156 L C 1.378 178.141 176.870 -0.178 0.000 1.065 156 L CA -1.006 53.705 54.840 -0.214 0.000 0.798 156 L CB 0.477 42.440 42.059 -0.160 0.000 1.267 156 L HN 0.704 nan 8.230 nan 0.000 0.467 157 E N 1.166 121.305 120.200 -0.102 0.000 2.118 157 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 157 E C 1.243 177.815 176.600 -0.046 0.000 0.992 157 E CA 1.516 57.876 56.400 -0.066 0.000 0.804 157 E CB -0.226 29.453 29.700 -0.036 0.000 0.741 157 E HN 0.722 nan 8.360 nan 0.000 0.458 158 D N -1.260 119.122 120.400 -0.030 0.000 2.363 158 D HA 0.008 4.648 4.640 -0.000 0.000 0.226 158 D C 1.322 177.656 176.300 0.055 0.000 1.020 158 D CA 0.982 55.011 54.000 0.048 0.000 0.892 158 D CB 0.026 40.906 40.800 0.132 0.000 0.900 158 D HN 0.208 nan 8.370 nan 0.000 0.531 159 G N -0.272 108.472 108.800 -0.094 0.000 2.234 159 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.235 159 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.235 159 G C 0.574 175.286 174.900 -0.312 0.000 0.997 159 G CA 0.385 45.411 45.100 -0.122 0.000 0.623 159 G HN 0.823 nan 8.290 nan 0.000 0.514 160 S N -0.161 115.204 115.700 -0.558 0.000 2.640 160 S HA 0.814 5.284 4.470 -0.000 0.000 0.262 160 S C -0.137 174.219 174.600 -0.408 0.000 1.232 160 S CA -0.251 57.563 58.200 -0.643 0.000 0.988 160 S CB 1.210 63.716 63.200 -1.157 0.000 1.034 160 S HN 0.572 nan 8.310 nan 0.000 0.569 161 F N -1.441 118.426 119.950 -0.138 0.000 2.593 161 F HA 0.599 5.126 4.527 -0.000 0.000 0.320 161 F C 0.277 176.130 175.800 0.089 0.000 1.060 161 F CA -0.998 56.993 58.000 -0.015 0.000 0.940 161 F CB 1.539 40.553 39.000 0.024 0.000 1.268 161 F HN 0.663 nan 8.300 nan 0.000 0.475 162 C N 0.485 119.895 119.300 0.183 0.000 2.407 162 C HA 0.700 5.160 4.460 -0.000 0.000 0.366 162 C C 1.428 176.221 174.990 -0.328 0.000 1.213 162 C CA -0.078 58.962 59.018 0.037 0.000 2.011 162 C CB 1.382 29.113 27.740 -0.015 0.000 2.306 162 C HN 0.972 nan 8.230 nan 0.000 0.527 163 A N 0.571 122.965 122.820 -0.709 0.000 1.984 163 A HA 0.371 4.691 4.320 -0.000 0.000 0.214 163 A C 0.590 177.763 177.584 -0.684 0.000 1.173 163 A CA 1.169 52.507 52.037 -1.165 0.000 0.673 163 A CB -0.147 17.876 19.000 -1.629 0.000 0.830 163 A HN 1.297 nan 8.150 nan 0.000 0.453 164 V N -4.920 114.780 119.914 -0.356 0.000 2.925 164 V HA 0.507 4.627 4.120 -0.000 0.000 0.311 164 V C -2.397 173.648 176.094 -0.081 0.000 1.104 164 V CA -1.639 60.558 62.300 -0.171 0.000 0.954 164 V CB 1.846 33.630 31.823 -0.066 0.000 1.022 164 V HN 0.058 nan 8.190 nan 0.000 0.427 165 P HA -0.112 nan 4.420 nan 0.000 0.219 165 P C 0.894 178.192 177.300 -0.003 0.000 1.146 165 P CA 1.379 64.465 63.100 -0.024 0.000 0.808 165 P CB 0.422 32.110 31.700 -0.020 0.000 0.779 166 E N -0.261 119.950 120.200 0.019 0.000 2.347 166 E HA 0.244 4.594 4.350 -0.000 0.000 0.196 166 E C 1.103 177.725 176.600 0.037 0.000 1.008 166 E CA 0.804 57.232 56.400 0.046 0.000 0.852 166 E CB -0.550 29.207 29.700 0.094 0.000 0.783 166 E HN 0.347 nan 8.360 nan 0.000 0.505 167 G N -0.413 108.397 108.800 0.017 0.000 2.640 167 G HA2 0.229 4.189 3.960 -0.000 0.000 0.686 167 G HA3 0.229 4.189 3.960 -0.000 0.000 0.686 167 G C -0.289 174.627 174.900 0.028 0.000 1.229 167 G CA -0.471 44.640 45.100 0.019 0.000 0.796 167 G HN 0.580 nan 8.290 nan 0.000 0.654 168 S N -0.410 115.313 115.700 0.039 0.000 2.694 168 S HA 0.764 5.234 4.470 -0.000 0.000 0.273 168 S C -0.419 174.248 174.600 0.111 0.000 1.180 168 S CA 0.102 58.346 58.200 0.075 0.000 0.864 168 S CB 1.479 64.714 63.200 0.059 0.000 1.198 168 S HN 2.009 nan 8.310 nan 0.000 0.499 169 E N 1.354 121.653 120.200 0.166 0.000 2.392 169 E HA 0.316 4.666 4.350 -0.000 0.000 0.256 169 E C -0.845 175.898 176.600 0.238 0.000 1.145 169 E CA -0.452 56.044 56.400 0.161 0.000 0.929 169 E CB 0.126 29.910 29.700 0.140 0.000 0.998 169 E HN 0.753 nan 8.360 nan 0.000 0.442 170 N N 0.620 119.416 118.700 0.159 0.000 2.249 170 N HA 0.381 5.121 4.740 -0.000 0.000 0.296 170 N C -1.371 174.175 175.510 0.060 0.000 1.051 170 N CA -0.519 52.632 53.050 0.167 0.000 0.815 170 N CB 2.117 40.651 38.487 0.078 0.000 1.487 170 N HN 0.626 nan 8.380 nan 0.000 0.475 171 D N -0.032 120.365 120.400 -0.005 0.000 2.865 171 D HA 0.123 4.763 4.640 -0.000 0.000 0.343 171 D C 0.586 176.876 176.300 -0.016 0.000 1.372 171 D CA -0.648 53.346 54.000 -0.009 0.000 0.862 171 D CB 0.435 41.196 40.800 -0.064 0.000 1.425 171 D HN 0.213 nan 8.370 nan 0.000 0.501 172 M N 0.024 119.683 119.600 0.098 0.000 2.202 172 M HA 0.066 4.546 4.480 -0.000 0.000 0.262 172 M C 1.840 178.147 176.300 0.013 0.000 1.063 172 M CA 1.744 57.119 55.300 0.124 0.000 1.097 172 M CB -0.377 32.286 32.600 0.105 0.000 1.382 172 M HN 0.452 nan 8.290 nan 0.000 0.413 173 R N -1.269 119.131 120.500 -0.167 0.000 2.096 173 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 173 R C 2.051 178.348 176.300 -0.005 0.000 1.139 173 R CA 2.082 58.074 56.100 -0.180 0.000 0.952 173 R CB -0.715 29.305 30.300 -0.466 0.000 0.854 173 R HN 0.427 nan 8.270 nan 0.000 0.436 174 F N -0.363 119.633 119.950 0.076 0.000 2.456 174 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 174 F C 2.226 177.968 175.800 -0.097 0.000 1.104 174 F CA -0.118 57.885 58.000 0.006 0.000 1.435 174 F CB 0.020 39.042 39.000 0.036 0.000 1.078 174 F HN -0.165 nan 8.300 nan 0.000 0.546 175 V N -0.425 119.581 119.914 0.155 0.000 2.427 175 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 175 V C 2.031 178.130 176.094 0.009 0.000 1.051 175 V CA 1.715 64.075 62.300 0.099 0.000 1.048 175 V CB -0.761 31.195 31.823 0.222 0.000 0.666 175 V HN 0.384 nan 8.190 nan 0.000 0.456 176 Y N 0.293 120.564 120.300 -0.048 0.000 2.200 176 Y HA -0.255 4.295 4.550 -0.000 0.000 0.290 176 Y C 2.527 178.294 175.900 -0.221 0.000 1.137 176 Y CA 1.599 59.642 58.100 -0.094 0.000 1.163 176 Y CB -0.720 37.721 38.460 -0.032 0.000 0.988 176 Y HN 0.236 nan 8.280 nan 0.000 0.518 177 C N 0.342 119.461 119.300 -0.301 0.000 2.432 177 C HA -0.127 4.332 4.460 -0.000 0.000 0.277 177 C C 3.082 177.785 174.990 -0.478 0.000 1.249 177 C CA 1.249 59.982 59.018 -0.475 0.000 1.725 177 C CB -1.748 25.939 27.740 -0.088 0.000 2.028 177 C HN 0.735 nan 8.230 nan 0.000 0.477 178 A N 0.371 122.887 122.820 -0.507 0.000 1.908 178 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 178 A C 2.262 179.591 177.584 -0.425 0.000 1.181 178 A CA 2.377 54.039 52.037 -0.624 0.000 0.627 178 A CB -0.834 17.352 19.000 -1.355 0.000 0.818 178 A HN 0.563 nan 8.150 nan 0.000 0.445 179 S N -0.915 114.594 115.700 -0.317 0.000 2.356 179 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 179 S C 1.950 176.372 174.600 -0.296 0.000 1.032 179 S CA 1.460 59.578 58.200 -0.136 0.000 1.005 179 S CB -0.723 62.505 63.200 0.046 0.000 0.867 179 S HN 0.718 nan 8.310 nan 0.000 0.449 180 C N 1.281 120.290 119.300 -0.485 0.000 2.425 180 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 180 C C 2.437 177.302 174.990 -0.208 0.000 1.280 180 C CA 0.257 59.029 59.018 -0.411 0.000 1.744 180 C CB -1.376 25.897 27.740 -0.779 0.000 1.989 180 C HN 0.548 nan 8.230 nan 0.000 0.491 181 I N -0.035 120.380 120.570 -0.259 0.000 2.142 181 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 181 I C 2.592 178.550 176.117 -0.264 0.000 1.078 181 I CA 1.452 62.642 61.300 -0.183 0.000 1.343 181 I CB -0.569 37.323 38.000 -0.180 0.000 1.046 181 I HN 0.353 nan 8.210 nan 0.000 0.405 182 C N -0.170 118.846 119.300 -0.474 0.000 2.413 182 C HA -0.234 4.226 4.460 -0.000 0.000 0.276 182 C C 2.811 177.287 174.990 -0.856 0.000 1.248 182 C CA 0.772 59.310 59.018 -0.800 0.000 1.742 182 C CB -1.037 25.886 27.740 -1.361 0.000 2.017 182 C HN 0.510 nan 8.230 nan 0.000 0.481 183 Y N 1.021 120.864 120.300 -0.763 0.000 2.145 183 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 183 Y C 2.491 178.374 175.900 -0.027 0.000 1.145 183 Y CA 1.779 59.713 58.100 -0.277 0.000 1.148 183 Y CB -0.369 38.073 38.460 -0.031 0.000 0.981 183 Y HN 0.239 nan 8.280 nan 0.000 0.507 184 M N -0.601 119.080 119.600 0.135 0.000 2.175 184 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 184 M C 1.677 178.131 176.300 0.257 0.000 1.063 184 M CA 1.439 56.864 55.300 0.208 0.000 1.119 184 M CB -0.286 32.401 32.600 0.146 0.000 1.377 184 M HN 0.253 nan 8.290 nan 0.000 0.415 185 L N 0.057 121.324 121.223 0.073 0.000 2.599 185 L HA 0.031 4.371 4.340 -0.000 0.000 0.230 185 L C 0.426 177.298 176.870 0.003 0.000 1.141 185 L CA -0.194 54.708 54.840 0.104 0.000 0.877 185 L CB -0.916 41.115 42.059 -0.046 0.000 1.009 185 L HN 0.436 nan 8.230 nan 0.000 0.447 186 N N 2.158 120.723 118.700 -0.225 0.000 2.707 186 N HA -0.273 4.467 4.740 -0.000 0.000 0.253 186 N C -0.459 174.927 175.510 -0.208 0.000 0.998 186 N CA 0.447 53.246 53.050 -0.419 0.000 0.751 186 N CB -0.869 37.074 38.487 -0.907 0.000 0.920 186 N HN 0.481 nan 8.380 nan 0.000 0.539 187 N N 0.031 118.568 118.700 -0.273 0.000 2.616 187 N HA 0.152 4.892 4.740 -0.000 0.000 0.281 187 N C -0.849 174.511 175.510 -0.250 0.000 1.145 187 N CA -0.539 52.423 53.050 -0.148 0.000 0.919 187 N CB 0.062 38.483 38.487 -0.110 0.000 1.509 187 N HN 0.281 nan 8.380 nan 0.000 0.537 188 W N 2.064 123.364 121.300 -0.000 0.000 3.400 188 W HA 0.162 4.822 4.660 -0.000 0.000 0.347 188 W C 1.833 178.367 176.519 0.024 0.000 1.218 188 W CA -0.160 57.197 57.345 0.020 0.000 1.837 188 W CB 0.126 29.603 29.460 0.029 0.000 1.067 188 W HN 0.644 nan 8.180 nan 0.000 0.701 189 S N -1.429 114.346 115.700 0.125 0.000 2.561 189 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 189 S C 1.930 176.574 174.600 0.074 0.000 0.977 189 S CA 0.775 59.031 58.200 0.093 0.000 0.926 189 S CB -0.340 62.887 63.200 0.045 0.000 0.769 189 S HN 0.257 nan 8.310 nan 0.000 0.533 190 G N 1.422 110.252 108.800 0.050 0.000 2.679 190 G HA2 0.315 4.275 3.960 -0.000 0.000 0.212 190 G HA3 0.315 4.275 3.960 -0.000 0.000 0.212 190 G C 0.365 175.355 174.900 0.150 0.000 1.137 190 G CA 0.558 45.686 45.100 0.047 0.000 0.787 190 G HN 0.746 nan 8.290 nan 0.000 0.534 191 M N -2.304 117.421 119.600 0.209 0.000 2.644 191 M HA 0.503 4.983 4.480 -0.000 0.000 0.273 191 M C -2.186 174.242 176.300 0.215 0.000 1.253 191 M CA -1.038 54.439 55.300 0.295 0.000 0.852 191 M CB 2.074 34.959 32.600 0.476 0.000 1.708 191 M HN -0.172 nan 8.290 nan 0.000 0.471 192 D N 1.935 122.428 120.400 0.154 0.000 2.500 192 D HA 0.279 4.919 4.640 -0.000 0.000 0.219 192 D C 0.656 177.023 176.300 0.111 0.000 1.137 192 D CA -0.188 53.867 54.000 0.091 0.000 0.946 192 D CB 0.811 41.626 40.800 0.025 0.000 1.022 192 D HN 0.825 nan 8.370 nan 0.000 0.518 193 M N 2.792 122.469 119.600 0.129 0.000 2.144 193 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 193 M C 1.861 178.186 176.300 0.042 0.000 1.067 193 M CA 1.336 56.694 55.300 0.097 0.000 1.095 193 M CB 0.170 32.783 32.600 0.021 0.000 1.365 193 M HN 0.169 nan 8.290 nan 0.000 0.406 194 K N 0.594 121.007 120.400 0.022 0.000 2.026 194 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 194 K C 1.737 178.346 176.600 0.015 0.000 1.048 194 K CA 1.683 57.971 56.287 0.002 0.000 0.929 194 K CB -0.174 32.324 32.500 -0.003 0.000 0.713 194 K HN 0.422 nan 8.250 nan 0.000 0.439 195 K N -0.175 120.241 120.400 0.026 0.000 2.148 195 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 195 K C 2.132 178.776 176.600 0.073 0.000 1.050 195 K CA 0.957 57.262 56.287 0.030 0.000 0.942 195 K CB -0.059 32.438 32.500 -0.004 0.000 0.724 195 K HN 0.146 nan 8.250 nan 0.000 0.446 196 A N 1.534 124.413 122.820 0.099 0.000 1.873 196 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 196 A C 2.079 179.758 177.584 0.158 0.000 1.186 196 A CA 1.213 53.355 52.037 0.174 0.000 0.616 196 A CB -0.550 18.599 19.000 0.248 0.000 0.823 196 A HN 0.159 nan 8.150 nan 0.000 0.442 197 I N -0.502 120.112 120.570 0.074 0.000 2.286 197 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 197 I C 2.838 178.951 176.117 -0.007 0.000 1.115 197 I CA 1.510 62.810 61.300 0.001 0.000 1.392 197 I CB -0.251 37.712 38.000 -0.060 0.000 1.065 197 I HN 0.435 nan 8.210 nan 0.000 0.418 198 S N 0.164 115.878 115.700 0.023 0.000 2.368 198 S HA -0.276 4.194 4.470 -0.000 0.000 0.225 198 S C 2.180 176.806 174.600 0.045 0.000 1.030 198 S CA 1.407 59.618 58.200 0.017 0.000 0.999 198 S CB -0.444 62.774 63.200 0.030 0.000 0.844 198 S HN 0.496 nan 8.310 nan 0.000 0.459 199 Y N 1.804 122.103 120.300 -0.002 0.000 2.145 199 Y HA -0.044 4.506 4.550 -0.000 0.000 0.286 199 Y C 1.947 177.859 175.900 0.020 0.000 1.145 199 Y CA 1.820 59.928 58.100 0.014 0.000 1.148 199 Y CB -0.385 38.096 38.460 0.034 0.000 0.981 199 Y HN 0.303 nan 8.280 nan 0.000 0.507 200 I N -0.294 120.333 120.570 0.095 0.000 2.226 200 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 200 I C 2.567 178.680 176.117 -0.005 0.000 1.100 200 I CA 1.425 62.749 61.300 0.040 0.000 1.374 200 I CB -0.460 37.588 38.000 0.079 0.000 1.057 200 I HN 0.172 nan 8.210 nan 0.000 0.413 201 R N 0.703 121.175 120.500 -0.047 0.000 2.073 201 R HA -0.121 4.218 4.340 -0.000 0.000 0.234 201 R C 2.400 178.695 176.300 -0.008 0.000 1.134 201 R CA 1.334 57.429 56.100 -0.008 0.000 0.952 201 R CB -0.301 29.947 30.300 -0.086 0.000 0.850 201 R HN 0.336 nan 8.270 nan 0.000 0.433 202 R N 0.416 120.861 120.500 -0.092 0.000 2.241 202 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 202 R C 2.147 178.341 176.300 -0.177 0.000 1.101 202 R CA 1.436 57.461 56.100 -0.125 0.000 0.995 202 R CB -0.105 30.104 30.300 -0.152 0.000 0.870 202 R HN 0.257 nan 8.270 nan 0.000 0.463 203 S N -0.182 115.383 115.700 -0.226 0.000 2.562 203 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 203 S C 0.900 175.403 174.600 -0.161 0.000 0.975 203 S CA -0.234 57.827 58.200 -0.233 0.000 0.918 203 S CB -0.022 63.011 63.200 -0.278 0.000 0.772 203 S HN 0.192 nan 8.310 nan 0.000 0.531 204 M N 3.071 122.606 119.600 -0.107 0.000 2.246 204 M HA 0.244 4.724 4.480 -0.000 0.000 0.350 204 M C 0.332 176.539 176.300 -0.154 0.000 1.406 204 M CA -0.014 55.200 55.300 -0.143 0.000 1.089 204 M CB 0.801 33.357 32.600 -0.074 0.000 1.782 204 M HN 0.318 nan 8.290 nan 0.000 0.457 205 S N 3.497 119.049 115.700 -0.247 0.000 2.681 205 S HA 0.203 4.673 4.470 -0.000 0.000 0.270 205 S C 0.737 175.204 174.600 -0.222 0.000 1.209 205 S CA -0.451 57.602 58.200 -0.245 0.000 0.988 205 S CB 0.509 63.464 63.200 -0.409 0.000 1.006 205 S HN 0.749 nan 8.310 nan 0.000 0.558 206 Y N 0.700 120.961 120.300 -0.065 0.000 2.403 206 Y HA 0.058 4.608 4.550 -0.000 0.000 0.291 206 Y C 1.459 177.345 175.900 -0.023 0.000 1.143 206 Y CA 1.296 59.374 58.100 -0.036 0.000 1.257 206 Y CB -0.747 37.702 38.460 -0.018 0.000 0.984 206 Y HN 0.636 nan 8.280 nan 0.000 0.550 207 D N -1.066 118.907 120.400 -0.711 0.000 2.328 207 D HA -0.040 4.600 4.640 -0.000 0.000 0.221 207 D C 0.220 176.413 176.300 -0.178 0.000 1.072 207 D CA 0.421 54.225 54.000 -0.327 0.000 0.850 207 D CB -0.649 39.949 40.800 -0.336 0.000 0.922 207 D HN 0.473 nan 8.370 nan 0.000 0.516 208 N N -1.080 117.449 118.700 -0.284 0.000 2.984 208 N HA -0.099 4.641 4.740 -0.000 0.000 0.227 208 N C 0.721 175.921 175.510 -0.516 0.000 0.903 208 N CA 1.146 54.026 53.050 -0.283 0.000 0.995 208 N CB -1.521 36.901 38.487 -0.108 0.000 1.065 208 N HN 0.485 nan 8.380 nan 0.000 0.585 209 G N 0.110 108.310 108.800 -1.000 0.000 2.557 209 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 209 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 209 G C -0.283 174.125 174.900 -0.818 0.000 1.237 209 G CA -0.341 43.870 45.100 -1.483 0.000 0.978 209 G HN 0.028 nan 8.290 nan 0.000 0.498 210 L N 0.285 121.104 121.223 -0.674 0.000 2.307 210 L HA 0.687 5.027 4.340 -0.000 0.000 0.284 210 L C 0.770 177.467 176.870 -0.287 0.000 1.023 210 L CA -0.601 54.023 54.840 -0.360 0.000 0.810 210 L CB 1.162 43.093 42.059 -0.213 0.000 1.231 210 L HN 0.711 nan 8.230 nan 0.000 0.423 211 A N 2.181 124.875 122.820 -0.209 0.000 2.263 211 A HA 0.504 4.824 4.320 -0.000 0.000 0.318 211 A C 0.779 178.305 177.584 -0.096 0.000 1.111 211 A CA -0.321 51.634 52.037 -0.137 0.000 0.901 211 A CB 0.587 19.513 19.000 -0.123 0.000 1.280 211 A HN 0.695 nan 8.150 nan 0.000 0.503 212 Q N -0.651 119.105 119.800 -0.073 0.000 2.291 212 Q HA 0.098 4.438 4.340 -0.000 0.000 0.205 212 Q C 0.731 176.753 176.000 0.037 0.000 0.970 212 Q CA 1.341 57.123 55.803 -0.035 0.000 0.876 212 Q CB 0.003 28.700 28.738 -0.067 0.000 0.935 212 Q HN 0.901 nan 8.270 nan 0.000 0.455 213 G N -1.371 107.404 108.800 -0.042 0.000 2.576 213 G HA2 0.511 4.471 3.960 -0.000 0.000 0.290 213 G HA3 0.511 4.471 3.960 -0.000 0.000 0.290 213 G C -1.546 173.264 174.900 -0.149 0.000 1.442 213 G CA -0.388 44.651 45.100 -0.102 0.000 0.792 213 G HN 0.128 nan 8.290 nan 0.000 0.491 214 A N -0.727 121.975 122.820 -0.195 0.000 2.567 214 A HA 0.516 4.836 4.320 -0.000 0.000 0.240 214 A C 1.759 179.310 177.584 -0.055 0.000 1.053 214 A CA 1.823 53.783 52.037 -0.127 0.000 0.755 214 A CB -0.381 18.553 19.000 -0.110 0.000 0.978 214 A HN 2.850 nan 8.150 nan 0.000 0.507 215 G N 0.977 109.755 108.800 -0.037 0.000 2.284 215 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.247 215 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.247 215 G C 0.179 175.086 174.900 0.011 0.000 1.012 215 G CA 0.348 45.449 45.100 0.002 0.000 0.618 215 G HN 0.777 nan 8.290 nan 0.000 0.521 216 L N 1.360 122.575 121.223 -0.014 0.000 2.466 216 L HA 0.475 4.815 4.340 -0.000 0.000 0.257 216 L C 1.060 177.920 176.870 -0.017 0.000 1.189 216 L CA -0.554 54.281 54.840 -0.009 0.000 0.813 216 L CB 0.701 42.747 42.059 -0.022 0.000 1.118 216 L HN 0.479 nan 8.230 nan 0.000 0.471 217 E N 0.431 120.633 120.200 0.003 0.000 2.366 217 E HA 0.101 4.451 4.350 -0.000 0.000 0.266 217 E C -0.271 176.308 176.600 -0.034 0.000 1.015 217 E CA -0.410 55.992 56.400 0.003 0.000 0.906 217 E CB 0.673 30.400 29.700 0.046 0.000 0.979 217 E HN 0.639 nan 8.360 nan 0.000 0.443 218 S N 4.463 120.087 115.700 -0.127 0.000 2.568 218 S HA 0.020 4.490 4.470 -0.000 0.000 0.282 218 S C -0.176 174.408 174.600 -0.027 0.000 1.338 218 S CA -0.386 57.662 58.200 -0.252 0.000 1.045 218 S CB 0.835 63.651 63.200 -0.639 0.000 0.873 218 S HN 0.680 nan 8.310 nan 0.000 0.516 219 H N 0.458 119.425 119.070 -0.171 0.000 2.974 219 H HA 0.349 4.905 4.556 -0.000 0.000 0.366 219 H C 1.112 176.517 175.328 0.129 0.000 1.155 219 H CA 0.006 56.080 56.048 0.043 0.000 1.186 219 H CB 1.537 31.285 29.762 -0.022 0.000 1.799 219 H HN 0.728 nan 8.280 nan 0.000 0.541 220 G N 1.874 110.670 108.800 -0.005 0.000 2.442 220 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 220 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 220 G C 1.448 176.522 174.900 0.289 0.000 1.141 220 G CA 0.887 46.138 45.100 0.251 0.000 0.763 220 G HN 0.654 nan 8.290 nan 0.000 0.554 221 G N 0.875 109.897 108.800 0.371 0.000 2.404 221 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 221 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 221 G C 2.215 177.089 174.900 -0.044 0.000 1.174 221 G CA 1.785 46.819 45.100 -0.111 0.000 0.780 221 G HN 0.651 nan 8.290 nan 0.000 0.537 222 S N -0.044 115.691 115.700 0.059 0.000 2.428 222 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 222 S C 2.204 176.799 174.600 -0.009 0.000 1.014 222 S CA 1.750 59.938 58.200 -0.019 0.000 0.957 222 S CB -0.535 62.636 63.200 -0.048 0.000 0.784 222 S HN 0.246 nan 8.310 nan 0.000 0.499 223 T N 2.027 116.588 114.554 0.012 0.000 2.777 223 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 223 T C 1.260 175.978 174.700 0.032 0.000 1.040 223 T CA 1.368 63.453 62.100 -0.025 0.000 1.141 223 T CB -0.526 68.324 68.868 -0.029 0.000 0.868 223 T HN 0.502 nan 8.240 nan 0.000 0.444 224 F N 1.446 121.390 119.950 -0.011 0.000 2.102 224 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 224 F C 2.429 178.178 175.800 -0.084 0.000 1.105 224 F CA 0.723 58.707 58.000 -0.026 0.000 1.239 224 F CB -0.872 38.158 39.000 0.051 0.000 0.991 224 F HN 0.146 nan 8.300 nan 0.000 0.474 225 C N 0.998 120.178 119.300 -0.200 0.000 2.413 225 C HA -0.121 4.339 4.460 -0.000 0.000 0.276 225 C C 3.104 178.008 174.990 -0.143 0.000 1.248 225 C CA 1.357 60.208 59.018 -0.278 0.000 1.742 225 C CB -1.956 25.756 27.740 -0.046 0.000 2.017 225 C HN 0.752 nan 8.230 nan 0.000 0.481 226 G N 0.444 109.206 108.800 -0.064 0.000 2.414 226 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 226 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 226 G C 1.380 176.283 174.900 0.005 0.000 1.188 226 G CA 0.702 45.812 45.100 0.018 0.000 0.783 226 G HN 0.357 nan 8.290 nan 0.000 0.537 227 I N 2.027 122.568 120.570 -0.049 0.000 2.226 227 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 227 I C 3.252 179.313 176.117 -0.092 0.000 1.100 227 I CA 1.201 62.486 61.300 -0.025 0.000 1.374 227 I CB -1.343 36.636 38.000 -0.036 0.000 1.057 227 I HN 0.258 nan 8.210 nan 0.000 0.413 228 A N 0.135 122.778 122.820 -0.295 0.000 1.933 228 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 228 A C 2.598 180.177 177.584 -0.008 0.000 1.175 228 A CA 1.969 53.849 52.037 -0.261 0.000 0.628 228 A CB -0.703 17.844 19.000 -0.756 0.000 0.814 228 A HN 0.405 nan 8.150 nan 0.000 0.444 229 S N -0.152 115.578 115.700 0.050 0.000 2.356 229 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 229 S C 1.833 176.485 174.600 0.087 0.000 1.032 229 S CA 1.453 59.730 58.200 0.129 0.000 1.005 229 S CB -0.441 62.848 63.200 0.148 0.000 0.867 229 S HN 0.525 nan 8.310 nan 0.000 0.449 230 L N 0.572 121.823 121.223 0.046 0.000 2.046 230 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 230 L C 2.567 179.445 176.870 0.013 0.000 1.077 230 L CA 0.872 55.718 54.840 0.011 0.000 0.747 230 L CB -0.716 41.354 42.059 0.017 0.000 0.896 230 L HN 0.420 nan 8.230 nan 0.000 0.432 231 C N -0.566 118.754 119.300 0.033 0.000 2.425 231 C HA -0.137 4.322 4.460 -0.000 0.000 0.277 231 C C 2.650 177.681 174.990 0.069 0.000 1.280 231 C CA 0.177 59.222 59.018 0.046 0.000 1.744 231 C CB -0.703 27.065 27.740 0.046 0.000 1.989 231 C HN 0.394 nan 8.230 nan 0.000 0.491 232 L N 0.239 121.509 121.223 0.077 0.000 2.141 232 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 232 L C 2.299 179.335 176.870 0.278 0.000 1.094 232 L CA 1.801 56.721 54.840 0.132 0.000 0.763 232 L CB -0.659 41.478 42.059 0.130 0.000 0.908 232 L HN 0.368 nan 8.230 nan 0.000 0.437 233 M N -1.588 118.021 119.600 0.014 0.000 2.595 233 M HA 0.213 4.693 4.480 -0.000 0.000 0.248 233 M C 1.202 177.373 176.300 -0.215 0.000 1.119 233 M CA 0.685 55.748 55.300 -0.393 0.000 1.079 233 M CB -0.152 32.170 32.600 -0.463 0.000 1.472 233 M HN 0.307 nan 8.290 nan 0.000 0.501 234 G N 2.246 111.020 108.800 -0.044 0.000 2.272 234 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 234 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 234 G C 0.268 175.137 174.900 -0.051 0.000 1.067 234 G CA 0.298 45.390 45.100 -0.013 0.000 0.902 234 G HN 0.555 nan 8.290 nan 0.000 0.500 235 K N -0.773 119.590 120.400 -0.062 0.000 2.644 235 K HA 0.339 4.659 4.320 -0.000 0.000 0.198 235 K C 1.986 178.554 176.600 -0.053 0.000 1.113 235 K CA -0.510 55.733 56.287 -0.073 0.000 1.073 235 K CB 0.328 32.757 32.500 -0.119 0.000 0.811 235 K HN 0.328 nan 8.250 nan 0.000 0.508 236 L N 1.451 122.670 121.223 -0.005 0.000 1.970 236 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 236 L C 1.817 178.721 176.870 0.057 0.000 1.071 236 L CA 1.797 56.665 54.840 0.047 0.000 0.751 236 L CB 0.037 42.144 42.059 0.080 0.000 0.889 236 L HN 0.322 nan 8.230 nan 0.000 0.432 237 E N -0.340 119.887 120.200 0.044 0.000 2.160 237 E HA -0.309 4.041 4.350 -0.000 0.000 0.195 237 E C 1.873 178.484 176.600 0.019 0.000 0.991 237 E CA 1.428 57.855 56.400 0.046 0.000 0.810 237 E CB -0.224 29.496 29.700 0.033 0.000 0.742 237 E HN 0.614 nan 8.360 nan 0.000 0.466 238 E N 0.713 120.902 120.200 -0.018 0.000 2.216 238 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 238 E C 1.917 178.464 176.600 -0.087 0.000 0.988 238 E CA 0.544 56.917 56.400 -0.044 0.000 0.834 238 E CB 0.400 30.066 29.700 -0.057 0.000 0.772 238 E HN 0.027 nan 8.360 nan 0.000 0.479 239 V N 0.217 120.039 119.914 -0.152 0.000 2.599 239 V HA 0.053 4.172 4.120 -0.000 0.000 0.245 239 V C 0.652 176.512 176.094 -0.390 0.000 1.046 239 V CA 0.846 62.945 62.300 -0.335 0.000 1.065 239 V CB -0.086 31.415 31.823 -0.537 0.000 0.703 239 V HN 0.091 nan 8.190 nan 0.000 0.464 240 F N 0.606 120.548 119.950 -0.012 0.000 2.469 240 F HA 0.497 5.024 4.527 -0.000 0.000 0.332 240 F C 0.874 176.672 175.800 -0.004 0.000 1.103 240 F CA -0.764 57.230 58.000 -0.011 0.000 0.979 240 F CB 1.629 40.622 39.000 -0.012 0.000 1.137 240 F HN -0.017 nan 8.300 nan 0.000 0.463 241 S N 0.986 116.811 115.700 0.209 0.000 2.608 241 S HA 0.059 4.529 4.470 -0.000 0.000 0.261 241 S C 1.101 175.759 174.600 0.097 0.000 1.314 241 S CA -0.419 57.848 58.200 0.112 0.000 0.992 241 S CB 1.197 64.446 63.200 0.082 0.000 0.935 241 S HN 0.877 nan 8.310 nan 0.000 0.564 242 E N 0.493 120.731 120.200 0.064 0.000 2.110 242 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 242 E C 2.062 178.684 176.600 0.036 0.000 0.988 242 E CA 1.279 57.709 56.400 0.049 0.000 0.804 242 E CB -0.171 29.552 29.700 0.038 0.000 0.745 242 E HN 0.557 nan 8.360 nan 0.000 0.458 243 K N 0.461 120.881 120.400 0.033 0.000 2.057 243 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 243 K C 1.859 178.463 176.600 0.007 0.000 1.049 243 K CA 1.811 58.110 56.287 0.021 0.000 0.931 243 K CB -0.319 32.194 32.500 0.022 0.000 0.714 243 K HN 0.384 nan 8.250 nan 0.000 0.440 244 E N 0.036 120.246 120.200 0.015 0.000 2.051 244 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 244 E C 2.182 178.712 176.600 -0.117 0.000 0.991 244 E CA 1.666 58.042 56.400 -0.040 0.000 0.799 244 E CB -0.186 29.537 29.700 0.039 0.000 0.748 244 E HN 0.318 nan 8.360 nan 0.000 0.449 245 L N 1.263 122.454 121.223 -0.053 0.000 2.131 245 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 245 L C 2.031 178.882 176.870 -0.031 0.000 1.092 245 L CA 0.616 55.421 54.840 -0.058 0.000 0.759 245 L CB -0.393 41.682 42.059 0.027 0.000 0.903 245 L HN 0.174 nan 8.230 nan 0.000 0.435 246 N N 0.218 118.913 118.700 -0.008 0.000 2.188 246 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 246 N C 1.935 177.448 175.510 0.005 0.000 1.018 246 N CA 1.117 54.171 53.050 0.007 0.000 0.858 246 N CB -0.142 38.352 38.487 0.010 0.000 0.989 246 N HN 0.344 nan 8.380 nan 0.000 0.426 247 R N 0.534 121.024 120.500 -0.017 0.000 2.075 247 R HA 0.098 4.438 4.340 -0.000 0.000 0.232 247 R C 2.289 178.592 176.300 0.005 0.000 1.126 247 R CA 0.741 56.836 56.100 -0.008 0.000 0.963 247 R CB -0.240 30.040 30.300 -0.034 0.000 0.858 247 R HN 0.215 nan 8.270 nan 0.000 0.435 248 I N 1.099 121.628 120.570 -0.069 0.000 2.226 248 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 248 I C 2.094 178.258 176.117 0.079 0.000 1.100 248 I CA 1.453 62.716 61.300 -0.062 0.000 1.374 248 I CB -0.234 37.634 38.000 -0.220 0.000 1.057 248 I HN 0.136 nan 8.210 nan 0.000 0.413 249 K N 0.368 120.802 120.400 0.057 0.000 2.063 249 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 249 K C 2.255 178.925 176.600 0.116 0.000 1.048 249 K CA 1.385 57.730 56.287 0.097 0.000 0.928 249 K CB -0.239 32.308 32.500 0.080 0.000 0.713 249 K HN 0.078 nan 8.250 nan 0.000 0.442 250 R N 0.613 121.170 120.500 0.095 0.000 2.081 250 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 250 R C 1.858 178.219 176.300 0.102 0.000 1.131 250 R CA 1.636 57.783 56.100 0.078 0.000 0.960 250 R CB -0.780 29.556 30.300 0.060 0.000 0.856 250 R HN 0.387 nan 8.270 nan 0.000 0.436 251 W N -0.169 121.118 121.300 -0.022 0.000 2.358 251 W HA -0.213 4.447 4.660 -0.000 0.000 0.303 251 W C 2.004 178.532 176.519 0.014 0.000 1.208 251 W CA 1.703 59.034 57.345 -0.023 0.000 1.274 251 W CB -0.526 28.896 29.460 -0.063 0.000 1.138 251 W HN 0.156 nan 8.180 nan 0.000 0.515 252 C N -0.207 119.280 119.300 0.312 0.000 2.436 252 C HA -0.194 4.266 4.460 -0.000 0.000 0.277 252 C C 2.670 177.705 174.990 0.075 0.000 1.241 252 C CA 1.188 60.334 59.018 0.213 0.000 1.721 252 C CB -1.529 26.377 27.740 0.276 0.000 2.043 252 C HN 0.444 nan 8.230 nan 0.000 0.472 253 I N 0.554 121.180 120.570 0.093 0.000 2.700 253 I HA -0.164 4.006 4.170 -0.000 0.000 0.261 253 I C 2.016 178.116 176.117 -0.028 0.000 1.219 253 I CA 1.183 62.535 61.300 0.086 0.000 1.463 253 I CB -0.073 37.981 38.000 0.090 0.000 1.092 253 I HN 0.282 nan 8.210 nan 0.000 0.452 254 M N -0.274 119.257 119.600 -0.116 0.000 2.619 254 M HA -0.012 4.468 4.480 -0.000 0.000 0.251 254 M C 1.654 177.803 176.300 -0.252 0.000 1.106 254 M CA 0.816 56.004 55.300 -0.187 0.000 1.086 254 M CB -0.816 31.654 32.600 -0.216 0.000 1.465 254 M HN 0.162 nan 8.290 nan 0.000 0.506 255 R N 0.307 120.665 120.500 -0.237 0.000 2.236 255 R HA 0.043 4.383 4.340 -0.000 0.000 0.208 255 R C 0.874 176.897 176.300 -0.460 0.000 1.036 255 R CA 0.182 56.145 56.100 -0.228 0.000 1.001 255 R CB -0.545 29.745 30.300 -0.016 0.000 0.896 255 R HN 0.536 nan 8.270 nan 0.000 0.464 256 Q N 1.126 120.635 119.800 -0.485 0.000 2.295 256 Q HA 0.002 4.342 4.340 -0.000 0.000 0.259 256 Q C 0.221 175.865 176.000 -0.594 0.000 0.976 256 Q CA 0.006 55.293 55.803 -0.861 0.000 0.923 256 Q CB 0.919 29.124 28.738 -0.889 0.000 1.185 256 Q HN -0.025 nan 8.270 nan 0.000 0.410 257 Q N 2.738 122.183 119.800 -0.592 0.000 2.462 257 Q HA 0.093 4.433 4.340 -0.000 0.000 0.224 257 Q C 0.238 176.055 176.000 -0.305 0.000 0.911 257 Q CA 1.430 56.987 55.803 -0.411 0.000 0.925 257 Q CB 0.571 29.065 28.738 -0.407 0.000 1.063 257 Q HN 0.869 nan 8.270 nan 0.000 0.572 258 N N -1.152 117.347 118.700 -0.336 0.000 2.539 258 N HA 0.055 4.795 4.740 -0.000 0.000 0.326 258 N C 0.766 176.140 175.510 -0.226 0.000 0.622 258 N CA 0.478 53.409 53.050 -0.197 0.000 1.237 258 N CB -0.266 38.163 38.487 -0.096 0.000 1.806 258 N HN 0.098 nan 8.380 nan 0.000 1.552 259 G N -0.996 107.603 108.800 -0.335 0.000 2.641 259 G HA2 0.569 4.529 3.960 -0.000 0.000 0.239 259 G HA3 0.569 4.529 3.960 -0.000 0.000 0.239 259 G C -1.421 173.261 174.900 -0.364 0.000 1.402 259 G CA -0.311 44.636 45.100 -0.255 0.000 1.046 259 G HN 0.122 nan 8.290 nan 0.000 0.565 260 Y N -0.649 119.572 120.300 -0.131 0.000 2.485 260 Y HA 0.454 5.004 4.550 -0.000 0.000 0.345 260 Y C 0.615 176.513 175.900 -0.003 0.000 0.998 260 Y CA -0.842 57.210 58.100 -0.079 0.000 1.059 260 Y CB 1.801 40.301 38.460 0.066 0.000 1.234 260 Y HN 0.717 nan 8.280 nan 0.000 0.461 261 H N -1.510 117.545 119.070 -0.025 0.000 2.651 261 H HA 0.626 5.182 4.556 -0.000 0.000 0.353 261 H C 0.386 175.402 175.328 -0.521 0.000 1.178 261 H CA -0.936 54.988 56.048 -0.207 0.000 1.224 261 H CB 2.043 31.691 29.762 -0.191 0.000 1.702 261 H HN 0.818 nan 8.280 nan 0.000 0.550 262 G N 0.236 108.507 108.800 -0.881 0.000 2.838 262 G HA2 0.127 4.087 3.960 -0.000 0.000 0.210 262 G HA3 0.127 4.087 3.960 -0.000 0.000 0.210 262 G C 0.379 174.859 174.900 -0.701 0.000 1.153 262 G CA -0.223 44.143 45.100 -1.223 0.000 0.778 262 G HN 0.548 nan 8.290 nan 0.000 0.539 263 R N -0.742 119.347 120.500 -0.685 0.000 2.680 263 R HA 0.317 4.657 4.340 -0.000 0.000 0.269 263 R C -3.137 172.660 176.300 -0.840 0.000 1.026 263 R CA -1.824 53.982 56.100 -0.490 0.000 0.889 263 R CB 1.896 32.060 30.300 -0.227 0.000 1.241 263 R HN -0.148 nan 8.270 nan 0.000 0.463 264 P HA -0.051 nan 4.420 nan 0.000 0.265 264 P C -0.534 176.602 177.300 -0.274 0.000 1.187 264 P CA 0.413 63.291 63.100 -0.370 0.000 0.766 264 P CB 0.337 31.956 31.700 -0.136 0.000 0.820 265 N N -0.662 117.955 118.700 -0.138 0.000 2.741 265 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 265 N C -0.351 175.120 175.510 -0.066 0.000 1.112 265 N CA 1.281 54.298 53.050 -0.055 0.000 0.750 265 N CB -0.758 37.707 38.487 -0.037 0.000 1.119 265 N HN 0.487 nan 8.380 nan 0.000 0.561 266 K N 0.600 120.918 120.400 -0.137 0.000 2.208 266 K HA 0.479 4.799 4.320 -0.000 0.000 0.247 266 K C -2.184 174.458 176.600 0.069 0.000 0.953 266 K CA -1.449 54.798 56.287 -0.066 0.000 0.837 266 K CB 1.807 34.209 32.500 -0.164 0.000 1.131 266 K HN -0.078 nan 8.250 nan 0.000 0.431 267 P HA 0.011 nan 4.420 nan 0.000 0.271 267 P C 0.171 177.582 177.300 0.184 0.000 1.218 267 P CA -0.439 62.713 63.100 0.087 0.000 0.780 267 P CB 0.501 32.205 31.700 0.006 0.000 0.901 268 V N -0.894 119.067 119.914 0.078 0.000 3.096 268 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 268 V C 0.079 176.368 176.094 0.325 0.000 1.088 268 V CA 0.056 62.383 62.300 0.044 0.000 1.129 268 V CB 0.413 32.009 31.823 -0.379 0.000 1.014 268 V HN 0.622 nan 8.190 nan 0.000 0.486 269 D N 1.570 122.200 120.400 0.384 0.000 2.970 269 D HA 0.305 4.945 4.640 -0.000 0.000 0.230 269 D C 0.799 177.409 176.300 0.518 0.000 1.276 269 D CA -0.027 54.288 54.000 0.524 0.000 0.910 269 D CB 2.245 43.401 40.800 0.594 0.000 1.590 269 D HN 0.650 nan 8.370 nan 0.000 0.551 270 T N 1.911 116.793 114.554 0.546 0.000 2.649 270 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 270 T C 2.017 176.855 174.700 0.230 0.000 1.036 270 T CA 2.351 64.713 62.100 0.437 0.000 1.157 270 T CB -0.622 68.435 68.868 0.315 0.000 0.861 270 T HN 0.785 nan 8.240 nan 0.000 0.445 271 C N 0.256 119.671 119.300 0.192 0.000 2.409 271 C HA -0.043 4.417 4.460 -0.000 0.000 0.284 271 C C 2.183 176.922 174.990 -0.418 0.000 1.354 271 C CA -0.223 58.667 59.018 -0.214 0.000 1.787 271 C CB -2.135 25.382 27.740 -0.372 0.000 1.900 271 C HN 0.505 nan 8.230 nan 0.000 0.520 272 Y N 1.753 122.146 120.300 0.156 0.000 2.561 272 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 272 Y C 2.803 178.659 175.900 -0.073 0.000 1.141 272 Y CA 1.292 59.487 58.100 0.159 0.000 1.303 272 Y CB -0.517 38.083 38.460 0.233 0.000 1.015 272 Y HN 0.331 nan 8.280 nan 0.000 0.547 273 S N -0.453 115.249 115.700 0.003 0.000 2.447 273 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 273 S C 1.630 176.031 174.600 -0.330 0.000 1.006 273 S CA 1.067 59.176 58.200 -0.153 0.000 0.957 273 S CB -0.334 62.877 63.200 0.018 0.000 0.773 273 S HN 0.549 nan 8.310 nan 0.000 0.507 274 F N 0.104 119.764 119.950 -0.483 0.000 2.315 274 F HA 0.201 4.728 4.527 -0.000 0.000 0.284 274 F C 1.575 177.021 175.800 -0.590 0.000 1.049 274 F CA 0.092 57.733 58.000 -0.599 0.000 1.323 274 F CB -0.694 37.884 39.000 -0.703 0.000 1.113 274 F HN 0.160 nan 8.300 nan 0.000 0.544 275 W N 0.474 121.382 121.300 -0.654 0.000 2.302 275 W HA -0.256 4.404 4.660 -0.000 0.000 0.320 275 W C 2.333 178.626 176.519 -0.377 0.000 1.241 275 W CA 1.653 58.598 57.345 -0.667 0.000 1.264 275 W CB -0.951 28.277 29.460 -0.386 0.000 1.154 275 W HN -0.143 nan 8.180 nan 0.000 0.483 276 V N 0.139 120.052 119.914 -0.002 0.000 2.379 276 V HA -0.073 4.047 4.120 -0.000 0.000 0.243 276 V C 2.392 178.335 176.094 -0.251 0.000 1.035 276 V CA 1.901 64.185 62.300 -0.026 0.000 1.035 276 V CB -1.540 30.299 31.823 0.027 0.000 0.673 276 V HN 0.371 nan 8.190 nan 0.000 0.457 277 G N 0.163 108.633 108.800 -0.550 0.000 2.469 277 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 277 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 277 G C 1.738 176.241 174.900 -0.661 0.000 1.150 277 G CA 1.222 45.932 45.100 -0.650 0.000 0.763 277 G HN 0.601 nan 8.290 nan 0.000 0.561 278 A N -0.029 122.371 122.820 -0.700 0.000 1.969 278 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 278 A C 2.522 179.999 177.584 -0.178 0.000 1.169 278 A CA 2.342 54.045 52.037 -0.557 0.000 0.635 278 A CB -0.726 17.660 19.000 -1.024 0.000 0.810 278 A HN 0.309 nan 8.150 nan 0.000 0.445 279 T N 0.438 114.957 114.554 -0.058 0.000 2.777 279 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 279 T C 1.791 176.516 174.700 0.042 0.000 1.040 279 T CA 1.377 63.510 62.100 0.056 0.000 1.141 279 T CB -0.348 68.598 68.868 0.130 0.000 0.868 279 T HN 0.368 nan 8.240 nan 0.000 0.444 280 L N 0.663 121.915 121.223 0.048 0.000 2.083 280 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 280 L C 2.603 179.554 176.870 0.136 0.000 1.083 280 L CA 1.121 56.049 54.840 0.147 0.000 0.752 280 L CB -0.388 41.850 42.059 0.298 0.000 0.899 280 L HN 0.163 nan 8.230 nan 0.000 0.433 281 K N 0.800 121.210 120.400 0.017 0.000 2.057 281 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 281 K C 1.934 178.546 176.600 0.020 0.000 1.050 281 K CA 1.445 57.737 56.287 0.009 0.000 0.935 281 K CB -0.279 32.120 32.500 -0.169 0.000 0.715 281 K HN 0.176 nan 8.250 nan 0.000 0.439 282 L N 0.256 121.484 121.223 0.008 0.000 2.201 282 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 282 L C 1.719 178.615 176.870 0.044 0.000 1.105 282 L CA 0.756 55.609 54.840 0.022 0.000 0.775 282 L CB -0.200 41.870 42.059 0.018 0.000 0.913 282 L HN 0.165 nan 8.230 nan 0.000 0.440 283 L N -0.552 120.708 121.223 0.062 0.000 2.612 283 L HA 0.031 4.371 4.340 -0.000 0.000 0.230 283 L C 0.579 177.504 176.870 0.092 0.000 1.140 283 L CA 0.064 54.951 54.840 0.077 0.000 0.896 283 L CB -0.215 41.895 42.059 0.086 0.000 1.065 283 L HN 0.193 nan 8.230 nan 0.000 0.447 284 K N 0.679 121.130 120.400 0.085 0.000 3.069 284 K HA -0.200 4.120 4.320 -0.000 0.000 0.267 284 K C 0.622 177.274 176.600 0.087 0.000 1.082 284 K CA 0.980 57.313 56.287 0.077 0.000 0.782 284 K CB -1.451 31.088 32.500 0.065 0.000 1.230 284 K HN 0.611 nan 8.250 nan 0.000 0.488 285 I N -4.562 116.088 120.570 0.133 0.000 4.160 285 I HA 0.166 4.336 4.170 -0.000 0.000 0.325 285 I C 1.204 177.409 176.117 0.147 0.000 1.455 285 I CA -0.669 60.732 61.300 0.167 0.000 1.142 285 I CB 0.083 38.274 38.000 0.318 0.000 1.262 285 I HN -0.011 nan 8.210 nan 0.000 0.483 286 F N 3.452 123.417 119.950 0.025 0.000 2.216 286 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 286 F C 2.551 178.433 175.800 0.138 0.000 1.085 286 F CA 2.377 60.428 58.000 0.084 0.000 1.326 286 F CB -0.098 38.929 39.000 0.045 0.000 1.027 286 F HN 0.381 nan 8.300 nan 0.000 0.497 287 Q N -1.322 118.407 119.800 -0.118 0.000 2.297 287 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 287 Q C 1.149 176.874 176.000 -0.459 0.000 0.981 287 Q CA 1.957 57.559 55.803 -0.336 0.000 0.876 287 Q CB -1.080 27.369 28.738 -0.482 0.000 0.921 287 Q HN 0.619 nan 8.270 nan 0.000 0.446 288 Y N 2.059 122.304 120.300 -0.091 0.000 2.457 288 Y HA 0.124 4.674 4.550 -0.000 0.000 0.263 288 Y C 1.175 177.013 175.900 -0.103 0.000 1.164 288 Y CA -0.109 57.932 58.100 -0.098 0.000 1.274 288 Y CB 0.503 38.938 38.460 -0.042 0.000 1.097 288 Y HN 0.179 nan 8.280 nan 0.000 0.523 289 T N -1.809 112.728 114.554 -0.029 0.000 2.824 289 T HA 0.063 4.413 4.350 -0.000 0.000 0.277 289 T C 0.085 174.790 174.700 0.009 0.000 0.975 289 T CA -0.977 61.118 62.100 -0.008 0.000 0.966 289 T CB 1.161 70.003 68.868 -0.043 0.000 1.054 289 T HN 0.123 nan 8.240 nan 0.000 0.533 290 N N 0.529 119.254 118.700 0.042 0.000 2.437 290 N HA 0.140 4.880 4.740 -0.000 0.000 0.243 290 N C 0.358 175.994 175.510 0.211 0.000 1.041 290 N CA -0.513 52.575 53.050 0.062 0.000 0.940 290 N CB -0.090 38.398 38.487 0.001 0.000 1.133 290 N HN 0.715 nan 8.380 nan 0.000 0.506 291 F N 1.488 121.383 119.950 -0.091 0.000 2.102 291 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 291 F C 2.228 178.033 175.800 0.008 0.000 1.105 291 F CA 0.626 58.600 58.000 -0.044 0.000 1.239 291 F CB 0.236 39.206 39.000 -0.050 0.000 0.991 291 F HN 0.483 nan 8.300 nan 0.000 0.474 292 E N 1.312 121.635 120.200 0.205 0.000 2.058 292 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 292 E C 1.857 178.516 176.600 0.097 0.000 0.997 292 E CA 1.689 58.163 56.400 0.122 0.000 0.801 292 E CB -0.212 29.537 29.700 0.080 0.000 0.746 292 E HN 0.197 nan 8.360 nan 0.000 0.450 293 K N -0.121 120.326 120.400 0.078 0.000 2.147 293 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 293 K C 2.069 178.731 176.600 0.102 0.000 1.049 293 K CA 1.172 57.498 56.287 0.065 0.000 0.936 293 K CB -0.212 32.295 32.500 0.012 0.000 0.722 293 K HN 0.102 nan 8.250 nan 0.000 0.446 294 N N 1.570 120.336 118.700 0.111 0.000 2.080 294 N HA -0.181 4.559 4.740 -0.000 0.000 0.189 294 N C 1.716 177.328 175.510 0.170 0.000 1.036 294 N CA 1.410 54.563 53.050 0.173 0.000 0.846 294 N CB -0.057 38.569 38.487 0.233 0.000 1.015 294 N HN 0.061 nan 8.380 nan 0.000 0.423 295 R N 0.177 120.739 120.500 0.105 0.000 2.091 295 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 295 R C 1.993 178.347 176.300 0.091 0.000 1.136 295 R CA 1.894 58.033 56.100 0.066 0.000 0.959 295 R CB -0.511 29.818 30.300 0.048 0.000 0.856 295 R HN 0.345 nan 8.270 nan 0.000 0.437 296 N N -0.664 118.100 118.700 0.105 0.000 2.104 296 N HA -0.256 4.484 4.740 -0.000 0.000 0.190 296 N C 1.702 177.275 175.510 0.104 0.000 1.024 296 N CA 1.609 54.717 53.050 0.098 0.000 0.853 296 N CB -0.305 38.238 38.487 0.093 0.000 1.008 296 N HN 0.361 nan 8.380 nan 0.000 0.424 297 Y N 0.869 121.211 120.300 0.070 0.000 2.163 297 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 297 Y C 1.928 177.899 175.900 0.118 0.000 1.136 297 Y CA 1.560 59.712 58.100 0.087 0.000 1.147 297 Y CB -0.366 38.142 38.460 0.080 0.000 0.987 297 Y HN 0.118 nan 8.280 nan 0.000 0.509 298 I N -0.030 120.572 120.570 0.053 0.000 2.151 298 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 298 I C 2.342 178.503 176.117 0.073 0.000 1.080 298 I CA 1.663 62.956 61.300 -0.011 0.000 1.339 298 I CB -0.604 37.368 38.000 -0.047 0.000 1.039 298 I HN 0.269 nan 8.210 nan 0.000 0.409 299 L N 0.544 121.842 121.223 0.124 0.000 2.191 299 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 299 L C 2.671 179.597 176.870 0.093 0.000 1.103 299 L CA 1.488 56.461 54.840 0.221 0.000 0.769 299 L CB -0.655 41.507 42.059 0.172 0.000 0.908 299 L HN 0.402 nan 8.230 nan 0.000 0.438 300 S N -1.551 114.128 115.700 -0.035 0.000 2.547 300 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 300 S C 1.659 176.204 174.600 -0.093 0.000 0.980 300 S CA 1.045 59.197 58.200 -0.079 0.000 0.941 300 S CB -0.585 62.541 63.200 -0.124 0.000 0.763 300 S HN 0.561 nan 8.310 nan 0.000 0.532 301 T N -1.868 112.645 114.554 -0.069 0.000 3.092 301 T HA 0.252 4.601 4.350 -0.000 0.000 0.258 301 T C 0.318 175.038 174.700 0.035 0.000 1.031 301 T CA -0.524 61.574 62.100 -0.002 0.000 0.925 301 T CB -0.222 68.651 68.868 0.007 0.000 1.036 301 T HN 0.475 nan 8.240 nan 0.000 0.544 302 Q N 1.741 121.518 119.800 -0.039 0.000 2.304 302 Q HA 0.096 4.436 4.340 -0.000 0.000 0.260 302 Q C -0.840 175.004 176.000 -0.260 0.000 0.965 302 Q CA -0.295 55.270 55.803 -0.396 0.000 0.898 302 Q CB 0.550 29.090 28.738 -0.331 0.000 1.196 302 Q HN 0.294 nan 8.270 nan 0.000 0.402 303 D N 4.170 124.385 120.400 -0.308 0.000 2.411 303 D HA 0.083 4.723 4.640 -0.000 0.000 0.225 303 D C 0.402 176.575 176.300 -0.212 0.000 1.156 303 D CA -0.038 53.851 54.000 -0.184 0.000 0.874 303 D CB 0.608 41.327 40.800 -0.136 0.000 1.034 303 D HN 0.616 nan 8.370 nan 0.000 0.502 304 R N 2.568 122.970 120.500 -0.164 0.000 2.237 304 R HA -0.053 4.287 4.340 -0.000 0.000 0.219 304 R C 1.571 177.780 176.300 -0.150 0.000 1.080 304 R CA 0.235 56.232 56.100 -0.171 0.000 0.995 304 R CB 0.371 30.600 30.300 -0.118 0.000 0.875 304 R HN 0.481 nan 8.270 nan 0.000 0.462 305 L N 0.311 121.467 121.223 -0.113 0.000 2.185 305 L HA -0.015 4.325 4.340 -0.000 0.000 0.198 305 L C 2.063 178.881 176.870 -0.085 0.000 1.079 305 L CA 1.455 56.244 54.840 -0.086 0.000 0.780 305 L CB -0.478 41.549 42.059 -0.053 0.000 0.955 305 L HN 0.064 nan 8.230 nan 0.000 0.462 306 V N -1.242 118.634 119.914 -0.063 0.000 3.471 306 V HA 0.454 4.574 4.120 -0.000 0.000 0.258 306 V C 0.863 176.972 176.094 0.026 0.000 1.192 306 V CA 0.669 62.964 62.300 -0.008 0.000 1.116 306 V CB -0.234 31.617 31.823 0.046 0.000 0.792 306 V HN 0.641 nan 8.190 nan 0.000 0.459 307 G N -0.858 107.864 108.800 -0.130 0.000 2.655 307 G HA2 0.411 4.371 3.960 -0.000 0.000 0.680 307 G HA3 0.411 4.371 3.960 -0.000 0.000 0.680 307 G C 0.519 175.125 174.900 -0.490 0.000 1.302 307 G CA -0.297 44.639 45.100 -0.273 0.000 0.872 307 G HN 2.427 nan 8.290 nan 0.000 0.540 308 G N -1.910 106.549 108.800 -0.569 0.000 2.828 308 G HA2 0.363 4.323 3.960 -0.000 0.000 0.463 308 G HA3 0.363 4.323 3.960 -0.000 0.000 0.463 308 G C -0.404 174.048 174.900 -0.746 0.000 1.394 308 G CA 0.309 44.748 45.100 -1.103 0.000 0.862 308 G HN 1.814 nan 8.290 nan 0.000 0.540 309 F N -0.032 119.684 119.950 -0.390 0.000 2.593 309 F HA 0.841 5.368 4.527 -0.000 0.000 0.320 309 F C 0.841 176.591 175.800 -0.083 0.000 1.060 309 F CA 0.044 57.942 58.000 -0.170 0.000 0.940 309 F CB 2.076 40.998 39.000 -0.131 0.000 1.268 309 F HN 1.002 nan 8.300 nan 0.000 0.475 310 A N 0.989 123.881 122.820 0.120 0.000 2.344 310 A HA 0.548 4.868 4.320 -0.000 0.000 0.307 310 A C 0.766 178.231 177.584 -0.199 0.000 1.151 310 A CA -0.564 51.450 52.037 -0.038 0.000 0.842 310 A CB 1.345 20.339 19.000 -0.010 0.000 1.350 310 A HN 0.892 nan 8.150 nan 0.000 0.459 311 K N -1.057 118.976 120.400 -0.611 0.000 2.116 311 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 311 K C -0.445 176.098 176.600 -0.095 0.000 1.052 311 K CA 0.637 56.551 56.287 -0.621 0.000 0.952 311 K CB 0.044 31.929 32.500 -1.025 0.000 0.729 311 K HN 0.563 nan 8.250 nan 0.000 0.446 312 W N 1.180 122.499 121.300 0.032 0.000 2.902 312 W HA 0.423 5.083 4.660 -0.000 0.000 0.346 312 W C -2.742 173.787 176.519 0.017 0.000 1.139 312 W CA -3.257 54.150 57.345 0.104 0.000 1.139 312 W CB 0.171 29.690 29.460 0.099 0.000 1.439 312 W HN -0.232 nan 8.180 nan 0.000 0.558 313 P HA 0.202 nan 4.420 nan 0.000 0.272 313 P C 0.035 177.403 177.300 0.114 0.000 1.223 313 P CA 1.292 64.448 63.100 0.093 0.000 0.784 313 P CB 0.118 31.845 31.700 0.045 0.000 0.923 314 D N -0.888 119.554 120.400 0.069 0.000 2.737 314 D HA -0.055 4.585 4.640 -0.000 0.000 0.238 314 D C 0.033 176.379 176.300 0.077 0.000 1.157 314 D CA 1.080 55.118 54.000 0.064 0.000 0.694 314 D CB -1.891 38.938 40.800 0.049 0.000 1.021 314 D HN 0.468 nan 8.370 nan 0.000 0.420 315 S N -1.539 114.211 115.700 0.083 0.000 2.556 315 S HA 0.583 5.053 4.470 -0.000 0.000 0.271 315 S C -0.623 174.037 174.600 0.100 0.000 1.135 315 S CA -0.465 57.765 58.200 0.050 0.000 0.858 315 S CB 1.270 64.538 63.200 0.113 0.000 1.114 315 S HN 0.585 nan 8.310 nan 0.000 0.468 316 H N 2.886 121.990 119.070 0.056 0.000 2.764 316 H HA 0.277 4.833 4.556 -0.000 0.000 0.341 316 H C -1.863 173.504 175.328 0.065 0.000 1.072 316 H CA -1.342 54.746 56.048 0.066 0.000 1.444 316 H CB 0.576 30.393 29.762 0.092 0.000 1.458 316 H HN 0.434 nan 8.280 nan 0.000 0.572 317 P HA 0.063 nan 4.420 nan 0.000 0.276 317 P C -1.001 176.461 177.300 0.270 0.000 1.252 317 P CA -0.357 62.819 63.100 0.128 0.000 0.802 317 P CB 1.397 33.072 31.700 -0.041 0.000 1.035 318 D N -1.773 118.802 120.400 0.291 0.000 2.615 318 D HA 0.448 5.088 4.640 -0.000 0.000 0.267 318 D C 0.747 177.304 176.300 0.429 0.000 1.236 318 D CA -0.957 53.300 54.000 0.429 0.000 0.839 318 D CB 0.316 41.353 40.800 0.394 0.000 1.380 318 D HN 0.170 nan 8.370 nan 0.000 0.433 319 A N 0.210 123.320 122.820 0.484 0.000 1.940 319 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 319 A C 1.973 179.619 177.584 0.103 0.000 1.176 319 A CA 1.521 53.851 52.037 0.488 0.000 0.631 319 A CB -0.951 18.348 19.000 0.498 0.000 0.814 319 A HN 0.631 nan 8.150 nan 0.000 0.446 320 L N -1.437 119.737 121.223 -0.080 0.000 1.994 320 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 320 L C 2.453 179.087 176.870 -0.393 0.000 1.071 320 L CA 2.185 56.647 54.840 -0.629 0.000 0.745 320 L CB -0.369 41.547 42.059 -0.238 0.000 0.892 320 L HN 0.547 nan 8.230 nan 0.000 0.431 321 H N -0.719 118.346 119.070 -0.009 0.000 2.462 321 H HA 0.039 4.595 4.556 -0.000 0.000 0.292 321 H C 2.166 177.480 175.328 -0.022 0.000 1.049 321 H CA 1.006 57.062 56.048 0.015 0.000 1.334 321 H CB -0.091 29.705 29.762 0.057 0.000 1.404 321 H HN 0.516 nan 8.280 nan 0.000 0.544 322 A N 0.377 123.256 122.820 0.099 0.000 1.873 322 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 322 A C 2.069 179.710 177.584 0.096 0.000 1.186 322 A CA 1.545 53.639 52.037 0.095 0.000 0.616 322 A CB -0.902 18.012 19.000 -0.143 0.000 0.823 322 A HN 0.524 nan 8.150 nan 0.000 0.442 323 Y N -0.582 119.651 120.300 -0.111 0.000 2.133 323 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 323 Y C 1.938 177.471 175.900 -0.612 0.000 1.134 323 Y CA 1.720 59.588 58.100 -0.388 0.000 1.133 323 Y CB -0.578 37.404 38.460 -0.796 0.000 0.987 323 Y HN 0.280 nan 8.280 nan 0.000 0.502 324 F N -0.307 119.267 119.950 -0.627 0.000 2.325 324 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 324 F C 2.534 177.959 175.800 -0.625 0.000 1.090 324 F CA 0.795 58.321 58.000 -0.791 0.000 1.392 324 F CB -0.629 37.933 39.000 -0.731 0.000 1.053 324 F HN 0.155 nan 8.300 nan 0.000 0.521 325 G N 0.319 108.866 108.800 -0.422 0.000 2.408 325 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 325 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 325 G C 1.685 176.125 174.900 -0.767 0.000 1.150 325 G CA 0.630 45.329 45.100 -0.668 0.000 0.776 325 G HN 0.326 nan 8.290 nan 0.000 0.542 326 I N 0.292 120.458 120.570 -0.672 0.000 2.252 326 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 326 I C 2.659 178.483 176.117 -0.487 0.000 1.102 326 I CA 0.529 61.528 61.300 -0.501 0.000 1.385 326 I CB -0.139 37.730 38.000 -0.218 0.000 1.064 326 I HN 0.181 nan 8.210 nan 0.000 0.414 327 C N 0.722 119.655 119.300 -0.612 0.000 2.435 327 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 327 C C 2.904 177.723 174.990 -0.284 0.000 1.321 327 C CA 0.926 59.633 59.018 -0.518 0.000 1.752 327 C CB -1.680 25.546 27.740 -0.858 0.000 1.959 327 C HN 0.664 nan 8.230 nan 0.000 0.500 328 G N 0.313 108.935 108.800 -0.295 0.000 2.402 328 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 328 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 328 G C 1.404 176.146 174.900 -0.263 0.000 1.162 328 G CA 0.563 45.519 45.100 -0.238 0.000 0.777 328 G HN 0.342 nan 8.290 nan 0.000 0.539 329 L N 1.253 122.279 121.223 -0.327 0.000 2.083 329 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 329 L C 3.066 179.772 176.870 -0.273 0.000 1.083 329 L CA 1.846 56.491 54.840 -0.324 0.000 0.752 329 L CB -1.018 40.755 42.059 -0.478 0.000 0.899 329 L HN 0.333 nan 8.230 nan 0.000 0.433 330 S N -0.811 114.728 115.700 -0.268 0.000 2.370 330 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 330 S C 2.009 176.515 174.600 -0.156 0.000 1.033 330 S CA 0.896 58.980 58.200 -0.192 0.000 1.011 330 S CB -0.133 62.959 63.200 -0.180 0.000 0.852 330 S HN 0.254 nan 8.310 nan 0.000 0.457 331 L N 1.180 122.276 121.223 -0.212 0.000 2.127 331 L HA 0.076 4.416 4.340 -0.000 0.000 0.211 331 L C 2.197 179.013 176.870 -0.092 0.000 1.089 331 L CA 1.693 56.374 54.840 -0.264 0.000 0.757 331 L CB -1.090 40.561 42.059 -0.680 0.000 0.899 331 L HN 0.502 nan 8.230 nan 0.000 0.434 332 M N -1.319 118.190 119.600 -0.152 0.000 2.495 332 M HA 0.058 4.538 4.480 -0.000 0.000 0.237 332 M C -0.313 175.984 176.300 -0.006 0.000 1.131 332 M CA 0.050 55.197 55.300 -0.254 0.000 1.032 332 M CB 0.107 32.355 32.600 -0.586 0.000 1.513 332 M HN 0.108 nan 8.290 nan 0.000 0.488 333 E N 1.764 121.949 120.200 -0.024 0.000 2.442 333 E HA -0.171 4.179 4.350 -0.000 0.000 0.177 333 E C -0.277 176.313 176.600 -0.017 0.000 1.505 333 E CA 0.142 56.542 56.400 -0.000 0.000 0.662 333 E CB -0.868 28.869 29.700 0.062 0.000 1.117 333 E HN 0.319 nan 8.360 nan 0.000 0.375 334 E N 1.044 121.193 120.200 -0.085 0.000 2.301 334 E HA 0.235 4.585 4.350 -0.000 0.000 0.275 334 E C -0.420 176.145 176.600 -0.058 0.000 1.030 334 E CA -0.345 55.991 56.400 -0.107 0.000 0.852 334 E CB 1.280 30.820 29.700 -0.267 0.000 1.060 334 E HN 0.185 nan 8.360 nan 0.000 0.401 335 S N 3.294 118.994 115.700 -0.001 0.000 2.596 335 S HA 0.318 4.788 4.470 -0.000 0.000 0.298 335 S C 0.897 175.548 174.600 0.086 0.000 1.255 335 S CA 1.109 59.338 58.200 0.048 0.000 1.083 335 S CB -0.705 62.539 63.200 0.072 0.000 0.837 335 S HN 0.998 nan 8.310 nan 0.000 0.499 336 G N 4.106 112.954 108.800 0.081 0.000 2.132 336 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.234 336 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.234 336 G C -0.067 174.905 174.900 0.120 0.000 0.989 336 G CA 0.141 45.314 45.100 0.122 0.000 0.676 336 G HN 0.761 nan 8.290 nan 0.000 0.522 337 I N 0.625 121.219 120.570 0.041 0.000 2.478 337 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 337 I C 0.945 177.055 176.117 -0.011 0.000 1.042 337 I CA -1.171 60.132 61.300 0.005 0.000 1.067 337 I CB 1.633 39.568 38.000 -0.108 0.000 1.233 337 I HN 0.084 nan 8.210 nan 0.000 0.431 338 C N 4.502 123.803 119.300 0.003 0.000 2.702 338 C HA 0.045 4.505 4.460 -0.000 0.000 0.411 338 C C 1.020 176.001 174.990 -0.015 0.000 1.286 338 C CA -0.475 58.545 59.018 0.002 0.000 1.979 338 C CB -0.514 27.233 27.740 0.010 0.000 2.728 338 C HN 0.650 nan 8.230 nan 0.000 0.652 339 K N 1.114 121.515 120.400 0.000 0.000 2.412 339 K HA 0.307 4.627 4.320 -0.000 0.000 0.281 339 K C -0.148 176.463 176.600 0.018 0.000 1.027 339 K CA -0.063 56.224 56.287 0.000 0.000 0.989 339 K CB 0.678 33.186 32.500 0.013 0.000 0.935 339 K HN 0.528 nan 8.250 nan 0.000 0.475 340 V N 4.305 124.227 119.914 0.014 0.000 2.567 340 V HA 0.057 4.177 4.120 -0.000 0.000 0.289 340 V C -0.327 175.856 176.094 0.148 0.000 1.049 340 V CA -0.547 61.795 62.300 0.069 0.000 0.969 340 V CB 1.201 33.046 31.823 0.036 0.000 0.995 340 V HN 0.740 nan 8.190 nan 0.000 0.471 341 H N 8.995 128.129 119.070 0.106 0.000 2.911 341 H HA 0.363 4.919 4.556 -0.000 0.000 0.273 341 H C -1.752 173.696 175.328 0.200 0.000 1.157 341 H CA -2.073 54.049 56.048 0.123 0.000 1.402 341 H CB 1.513 31.347 29.762 0.120 0.000 1.463 341 H HN 0.543 nan 8.280 nan 0.000 0.475 342 P HA -0.186 nan 4.420 nan 0.000 0.218 342 P C 0.837 178.437 177.300 0.501 0.000 1.146 342 P CA 1.708 65.004 63.100 0.326 0.000 0.820 342 P CB 0.327 32.072 31.700 0.076 0.000 0.778 343 A N -1.017 122.152 122.820 0.582 0.000 2.014 343 A HA 0.169 4.489 4.320 -0.000 0.000 0.210 343 A C 2.260 180.075 177.584 0.385 0.000 1.188 343 A CA 0.170 52.461 52.037 0.424 0.000 0.731 343 A CB -0.918 18.252 19.000 0.283 0.000 0.858 343 A HN 0.116 nan 8.150 nan 0.000 0.464 344 L N -1.143 120.171 121.223 0.152 0.000 2.446 344 L HA 0.044 4.384 4.340 -0.000 0.000 0.219 344 L C 0.643 177.722 176.870 0.348 0.000 1.116 344 L CA 0.616 55.464 54.840 0.015 0.000 0.844 344 L CB 0.021 41.839 42.059 -0.400 0.000 0.970 344 L HN 0.576 nan 8.230 nan 0.000 0.457 345 N N 0.233 119.224 118.700 0.485 0.000 2.780 345 N HA -0.163 4.577 4.740 -0.000 0.000 0.247 345 N C -0.843 174.924 175.510 0.428 0.000 1.076 345 N CA 0.871 54.241 53.050 0.534 0.000 0.688 345 N CB -1.156 37.768 38.487 0.729 0.000 0.957 345 N HN 0.218 nan 8.380 nan 0.000 0.551 346 V N -3.072 117.012 119.914 0.283 0.000 3.188 346 V HA 0.849 4.969 4.120 -0.000 0.000 0.305 346 V C 0.596 176.778 176.094 0.145 0.000 1.232 346 V CA -0.430 61.985 62.300 0.192 0.000 1.043 346 V CB 1.461 33.370 31.823 0.144 0.000 1.068 346 V HN 0.512 nan 8.190 nan 0.000 0.439 347 S N 0.347 116.096 115.700 0.082 0.000 2.579 347 S HA 0.158 4.628 4.470 -0.000 0.000 0.275 347 S C 1.357 176.019 174.600 0.103 0.000 1.345 347 S CA 0.435 58.676 58.200 0.068 0.000 1.031 347 S CB 0.862 64.078 63.200 0.027 0.000 0.892 347 S HN 1.819 nan 8.310 nan 0.000 0.529 348 T N -0.298 114.319 114.554 0.106 0.000 2.881 348 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 348 T C 1.763 176.513 174.700 0.084 0.000 1.068 348 T CA 1.088 63.262 62.100 0.123 0.000 1.131 348 T CB -0.446 68.474 68.868 0.085 0.000 0.871 348 T HN 0.727 nan 8.240 nan 0.000 0.479 349 R N 1.269 121.801 120.500 0.053 0.000 2.080 349 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 349 R C 2.355 178.670 176.300 0.024 0.000 1.137 349 R CA 2.097 58.216 56.100 0.032 0.000 0.943 349 R CB -1.073 29.240 30.300 0.020 0.000 0.846 349 R HN 0.408 nan 8.270 nan 0.000 0.431 350 T N 0.359 114.928 114.554 0.025 0.000 2.759 350 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 350 T C 1.854 176.560 174.700 0.011 0.000 1.042 350 T CA 1.637 63.743 62.100 0.011 0.000 1.140 350 T CB -0.369 68.509 68.868 0.016 0.000 0.864 350 T HN 0.352 nan 8.240 nan 0.000 0.455 351 S N 0.668 116.400 115.700 0.052 0.000 2.365 351 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 351 S C 2.059 176.683 174.600 0.040 0.000 1.039 351 S CA 1.292 59.541 58.200 0.081 0.000 1.033 351 S CB -0.310 63.024 63.200 0.224 0.000 0.887 351 S HN 0.434 nan 8.310 nan 0.000 0.447 352 E N 1.123 121.343 120.200 0.033 0.000 2.023 352 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 352 E C 2.330 178.898 176.600 -0.053 0.000 1.003 352 E CA 0.997 57.398 56.400 0.002 0.000 0.809 352 E CB -0.610 29.096 29.700 0.009 0.000 0.755 352 E HN 0.550 nan 8.360 nan 0.000 0.449 353 R N 0.583 121.049 120.500 -0.057 0.000 2.096 353 R HA -0.186 4.153 4.340 -0.000 0.000 0.240 353 R C 2.520 178.713 176.300 -0.178 0.000 1.139 353 R CA 1.327 57.373 56.100 -0.091 0.000 0.952 353 R CB -0.436 29.826 30.300 -0.063 0.000 0.854 353 R HN 0.112 nan 8.270 nan 0.000 0.436 354 L N 1.087 122.185 121.223 -0.208 0.000 2.079 354 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 354 L C 2.841 179.332 176.870 -0.631 0.000 1.081 354 L CA 2.531 57.120 54.840 -0.418 0.000 0.752 354 L CB -0.795 41.065 42.059 -0.331 0.000 0.896 354 L HN 0.207 nan 8.230 nan 0.000 0.433 355 R N -0.403 119.891 120.500 -0.344 0.000 2.070 355 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 355 R C 1.970 178.144 176.300 -0.210 0.000 1.137 355 R CA 1.888 57.843 56.100 -0.242 0.000 0.945 355 R CB -1.843 28.408 30.300 -0.081 0.000 0.845 355 R HN 0.570 nan 8.270 nan 0.000 0.430 356 D N 0.852 121.148 120.400 -0.173 0.000 2.092 356 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 356 D C 2.087 178.254 176.300 -0.221 0.000 0.994 356 D CA 1.412 55.327 54.000 -0.141 0.000 0.828 356 D CB -0.479 40.260 40.800 -0.103 0.000 0.963 356 D HN 0.329 nan 8.370 nan 0.000 0.450 357 L N 0.465 121.493 121.223 -0.324 0.000 2.021 357 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 357 L C 2.489 178.866 176.870 -0.821 0.000 1.074 357 L CA 1.711 56.239 54.840 -0.520 0.000 0.760 357 L CB -0.312 41.425 42.059 -0.538 0.000 0.889 357 L HN 0.240 nan 8.230 nan 0.000 0.433 358 H N -1.551 117.066 119.070 -0.754 0.000 2.293 358 H HA -0.222 4.334 4.556 -0.000 0.000 0.300 358 H C 2.431 177.581 175.328 -0.296 0.000 1.082 358 H CA 1.201 56.871 56.048 -0.630 0.000 1.308 358 H CB -0.085 29.469 29.762 -0.346 0.000 1.375 358 H HN 0.505 nan 8.280 nan 0.000 0.495 359 Q N 0.843 120.606 119.800 -0.061 0.000 2.181 359 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 359 Q C 2.314 178.308 176.000 -0.010 0.000 0.980 359 Q CA 1.750 57.545 55.803 -0.015 0.000 0.862 359 Q CB -0.945 27.782 28.738 -0.019 0.000 0.905 359 Q HN 0.450 nan 8.270 nan 0.000 0.429 360 S N -1.018 114.634 115.700 -0.080 0.000 2.368 360 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 360 S C 1.621 176.303 174.600 0.136 0.000 1.030 360 S CA 1.348 59.540 58.200 -0.014 0.000 0.999 360 S CB -0.431 62.723 63.200 -0.076 0.000 0.844 360 S HN 0.853 nan 8.310 nan 0.000 0.459 361 W N 1.952 123.277 121.300 0.041 0.000 2.611 361 W HA 0.224 4.884 4.660 -0.000 0.000 0.251 361 W C 1.282 177.807 176.519 0.011 0.000 1.265 361 W CA 0.503 57.861 57.345 0.022 0.000 1.295 361 W CB -1.175 28.293 29.460 0.013 0.000 1.129 361 W HN 0.387 nan 8.180 nan 0.000 0.630 362 K N 1.511 122.035 120.400 0.207 0.000 2.206 362 K HA 0.479 4.799 4.320 -0.000 0.000 0.268 362 K C 0.243 176.897 176.600 0.091 0.000 1.111 362 K CA 0.221 56.583 56.287 0.125 0.000 0.955 362 K CB -0.530 32.023 32.500 0.089 0.000 1.406 362 K HN 0.152 nan 8.250 nan 0.000 0.427 363 T N 0.000 114.605 114.554 0.085 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.137 62.100 0.061 0.000 1.349 363 T CB 0.000 68.908 68.868 0.067 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658