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 1t8y_1_D DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELXXXXXX DATA SEQUENCE XXXXXXXXXX FSPLSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGN WITAETEAPE EAISDLAWKK DATA SEQUENCE HQXPAWHLIT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLXIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKL DATA SEQUENCE VSGRPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDXESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG DRLHSRKLRT FNEPPFR 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.844 176.870 -0.044 0.000 1.165 8 L CA 0.000 54.847 54.840 0.011 0.000 0.813 8 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 9 T N 1.613 116.083 114.554 -0.140 0.000 2.936 9 T HA 0.721 5.071 4.350 0.000 0.000 0.282 9 T C -2.261 172.208 174.700 -0.386 0.000 1.003 9 T CA -1.599 60.228 62.100 -0.455 0.000 1.005 9 T CB 1.829 70.486 68.868 -0.351 0.000 1.097 9 T HN 0.472 nan 8.240 nan 0.000 0.532 10 P HA -0.169 nan 4.420 nan 0.000 0.206 10 P C 1.779 178.987 177.300 -0.152 0.000 1.142 10 P CA 2.285 65.220 63.100 -0.274 0.000 0.946 10 P CB -0.514 31.032 31.700 -0.258 0.000 0.777 11 A N -0.759 121.986 122.820 -0.126 0.000 1.927 11 A HA -0.356 3.964 4.320 0.000 0.000 0.220 11 A C 2.248 179.801 177.584 -0.051 0.000 1.185 11 A CA 2.355 54.352 52.037 -0.067 0.000 0.639 11 A CB -1.594 17.378 19.000 -0.048 0.000 0.820 11 A HN 0.314 nan 8.150 nan 0.000 0.451 12 Q N -0.946 118.814 119.800 -0.066 0.000 2.050 12 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 12 Q C 2.521 178.504 176.000 -0.027 0.000 0.980 12 Q CA 1.384 57.164 55.803 -0.038 0.000 0.840 12 Q CB -0.425 28.289 28.738 -0.039 0.000 0.898 12 Q HN 0.705 nan 8.270 nan 0.000 0.424 13 A N 1.187 123.978 122.820 -0.048 0.000 1.883 13 A HA -0.193 4.127 4.320 0.000 0.000 0.217 13 A C 2.125 179.711 177.584 0.002 0.000 1.186 13 A CA 1.284 53.307 52.037 -0.023 0.000 0.624 13 A CB -0.847 18.131 19.000 -0.036 0.000 0.822 13 A HN 0.295 nan 8.150 nan 0.000 0.444 14 L N -0.489 120.729 121.223 -0.008 0.000 2.042 14 L HA -0.231 4.109 4.340 0.000 0.000 0.210 14 L C 2.166 179.053 176.870 0.028 0.000 1.076 14 L CA 1.606 56.453 54.840 0.011 0.000 0.749 14 L CB -0.700 41.358 42.059 -0.002 0.000 0.893 14 L HN 0.362 nan 8.230 nan 0.000 0.432 15 D N -0.080 120.332 120.400 0.020 0.000 2.117 15 D HA -0.197 4.443 4.640 0.000 0.000 0.198 15 D C 2.107 178.434 176.300 0.045 0.000 0.982 15 D CA 1.162 55.181 54.000 0.031 0.000 0.828 15 D CB -0.050 40.763 40.800 0.021 0.000 0.967 15 D HN 0.232 nan 8.370 nan 0.000 0.464 16 K N 0.481 120.904 120.400 0.039 0.000 2.211 16 K HA -0.055 4.266 4.320 0.000 0.000 0.203 16 K C 2.233 178.877 176.600 0.074 0.000 1.050 16 K CA 0.437 56.754 56.287 0.050 0.000 0.945 16 K CB 0.001 32.524 32.500 0.039 0.000 0.732 16 K HN 0.074 nan 8.250 nan 0.000 0.451 17 L N 0.732 122.000 121.223 0.074 0.000 2.005 17 L HA -0.206 4.134 4.340 0.000 0.000 0.207 17 L C 2.157 179.110 176.870 0.139 0.000 1.072 17 L CA 1.264 56.164 54.840 0.100 0.000 0.744 17 L CB -0.538 41.565 42.059 0.074 0.000 0.895 17 L HN 0.261 nan 8.230 nan 0.000 0.433 18 D N 0.191 120.661 120.400 0.116 0.000 2.126 18 D HA -0.247 4.393 4.640 0.000 0.000 0.190 18 D C 2.072 178.468 176.300 0.161 0.000 1.001 18 D CA 1.816 55.903 54.000 0.144 0.000 0.841 18 D CB 0.010 40.868 40.800 0.096 0.000 0.949 18 D HN 0.353 nan 8.370 nan 0.000 0.446 19 A N 1.185 124.072 122.820 0.112 0.000 1.842 19 A HA -0.195 4.125 4.320 0.000 0.000 0.217 19 A C 2.542 180.192 177.584 0.109 0.000 1.206 19 A CA 1.388 53.481 52.037 0.093 0.000 0.630 19 A CB -1.173 17.869 19.000 0.068 0.000 0.839 19 A HN 0.249 nan 8.150 nan 0.000 0.447 20 L N -2.075 119.219 121.223 0.119 0.000 2.051 20 L HA -0.274 4.066 4.340 0.000 0.000 0.214 20 L C 2.604 179.577 176.870 0.172 0.000 1.076 20 L CA 2.149 57.066 54.840 0.129 0.000 0.758 20 L CB -0.566 41.572 42.059 0.133 0.000 0.890 20 L HN 0.657 nan 8.230 nan 0.000 0.433 21 Y N 0.936 121.284 120.300 0.080 0.000 2.070 21 Y HA -0.261 4.289 4.550 0.000 0.000 0.279 21 Y C 2.650 178.587 175.900 0.061 0.000 1.134 21 Y CA 1.710 59.861 58.100 0.085 0.000 1.113 21 Y CB -0.292 38.232 38.460 0.106 0.000 0.981 21 Y HN 0.144 nan 8.280 nan 0.000 0.487 22 E N 0.446 120.657 120.200 0.018 0.000 2.086 22 E HA -0.341 4.009 4.350 0.000 0.000 0.200 22 E C 2.166 178.711 176.600 -0.091 0.000 1.012 22 E CA 1.780 58.129 56.400 -0.085 0.000 0.812 22 E CB -0.716 28.999 29.700 0.026 0.000 0.743 22 E HN 0.669 nan 8.360 nan 0.000 0.453 23 Q N 0.370 120.160 119.800 -0.017 0.000 2.045 23 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 23 Q C 2.383 178.380 176.000 -0.006 0.000 0.991 23 Q CA 1.995 57.800 55.803 0.002 0.000 0.851 23 Q CB -0.004 28.753 28.738 0.032 0.000 0.911 23 Q HN 0.142 nan 8.270 nan 0.000 0.418 24 S N -0.222 115.467 115.700 -0.018 0.000 2.356 24 S HA -0.139 4.331 4.470 0.000 0.000 0.223 24 S C 1.875 176.444 174.600 -0.053 0.000 1.032 24 S CA 1.143 59.351 58.200 0.014 0.000 1.005 24 S CB -0.405 62.805 63.200 0.017 0.000 0.867 24 S HN 0.451 nan 8.310 nan 0.000 0.449 25 V N 1.734 121.504 119.914 -0.239 0.000 2.343 25 V HA -0.124 3.996 4.120 0.000 0.000 0.247 25 V C 2.007 178.018 176.094 -0.139 0.000 1.051 25 V CA 1.842 63.986 62.300 -0.260 0.000 1.036 25 V CB -0.548 31.003 31.823 -0.454 0.000 0.654 25 V HN 0.361 nan 8.190 nan 0.000 0.451 26 V N 0.786 120.639 119.914 -0.102 0.000 2.343 26 V HA -0.186 3.934 4.120 0.000 0.000 0.247 26 V C 2.957 179.052 176.094 0.002 0.000 1.051 26 V CA 2.200 64.472 62.300 -0.046 0.000 1.036 26 V CB -1.266 30.540 31.823 -0.028 0.000 0.654 26 V HN 0.698 nan 8.190 nan 0.000 0.451 27 A N -0.892 121.960 122.820 0.053 0.000 1.972 27 A HA -0.140 4.180 4.320 0.000 0.000 0.219 27 A C 2.256 179.973 177.584 0.223 0.000 1.169 27 A CA 1.697 53.831 52.037 0.161 0.000 0.635 27 A CB -0.406 18.724 19.000 0.218 0.000 0.810 27 A HN 0.484 nan 8.150 nan 0.000 0.446 28 L N -1.218 120.030 121.223 0.042 0.000 2.095 28 L HA -0.092 4.248 4.340 0.000 0.000 0.204 28 L C 2.801 179.540 176.870 -0.218 0.000 1.080 28 L CA 1.048 55.691 54.840 -0.329 0.000 0.759 28 L CB -0.335 41.445 42.059 -0.465 0.000 0.914 28 L HN 0.379 nan 8.230 nan 0.000 0.439 29 R N -0.196 120.224 120.500 -0.134 0.000 2.083 29 R HA -0.245 4.095 4.340 0.000 0.000 0.237 29 R C 2.009 178.265 176.300 -0.074 0.000 1.137 29 R CA 2.027 58.059 56.100 -0.112 0.000 0.951 29 R CB -0.452 29.801 30.300 -0.078 0.000 0.851 29 R HN 0.391 nan 8.270 nan 0.000 0.434 30 N N 0.320 119.010 118.700 -0.017 0.000 2.043 30 N HA -0.172 4.568 4.740 0.000 0.000 0.193 30 N C 1.647 177.188 175.510 0.052 0.000 1.037 30 N CA 1.774 54.838 53.050 0.023 0.000 0.851 30 N CB -0.184 38.337 38.487 0.056 0.000 1.027 30 N HN 0.251 nan 8.380 nan 0.000 0.422 31 A N 0.524 123.406 122.820 0.105 0.000 1.908 31 A HA -0.141 4.179 4.320 0.000 0.000 0.218 31 A C 2.285 179.941 177.584 0.120 0.000 1.181 31 A CA 1.358 53.529 52.037 0.224 0.000 0.627 31 A CB -0.866 18.393 19.000 0.432 0.000 0.818 31 A HN 0.414 nan 8.150 nan 0.000 0.445 32 I N -0.569 119.896 120.570 -0.175 0.000 2.226 32 I HA -0.193 3.977 4.170 0.000 0.000 0.245 32 I C 2.718 178.759 176.117 -0.126 0.000 1.100 32 I CA 1.101 62.162 61.300 -0.399 0.000 1.374 32 I CB -0.731 36.980 38.000 -0.482 0.000 1.057 32 I HN 0.411 nan 8.210 nan 0.000 0.413 33 G N 0.965 109.724 108.800 -0.069 0.000 2.433 33 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 33 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 33 G C 1.338 176.246 174.900 0.013 0.000 1.186 33 G CA 0.921 46.003 45.100 -0.030 0.000 0.779 33 G HN 0.311 nan 8.290 nan 0.000 0.543 34 N N -0.447 118.284 118.700 0.051 0.000 2.192 34 N HA -0.164 4.576 4.740 0.000 0.000 0.188 34 N C 1.697 177.267 175.510 0.099 0.000 1.013 34 N CA 1.288 54.382 53.050 0.073 0.000 0.863 34 N CB -0.427 38.124 38.487 0.106 0.000 0.990 34 N HN 0.532 nan 8.380 nan 0.000 0.430 35 Y N 0.956 121.285 120.300 0.047 0.000 2.184 35 Y HA 0.060 4.610 4.550 0.000 0.000 0.290 35 Y C 1.981 177.885 175.900 0.008 0.000 1.129 35 Y CA 1.126 59.272 58.100 0.076 0.000 1.144 35 Y CB -0.296 38.284 38.460 0.200 0.000 0.995 35 Y HN -0.025 nan 8.280 nan 0.000 0.513 36 I N 0.035 120.592 120.570 -0.023 0.000 2.163 36 I HA -0.358 3.812 4.170 0.000 0.000 0.243 36 I C 2.470 178.503 176.117 -0.140 0.000 1.085 36 I CA 2.124 63.359 61.300 -0.108 0.000 1.347 36 I CB -0.869 37.105 38.000 -0.043 0.000 1.044 36 I HN 0.419 nan 8.210 nan 0.000 0.408 37 T N -2.034 112.467 114.554 -0.090 0.000 2.732 37 T HA -0.095 4.255 4.350 0.000 0.000 0.261 37 T C 1.818 176.463 174.700 -0.092 0.000 1.040 37 T CA 1.404 63.458 62.100 -0.076 0.000 1.145 37 T CB -0.457 68.385 68.868 -0.044 0.000 0.866 37 T HN 0.435 nan 8.240 nan 0.000 0.427 38 S N -0.172 115.472 115.700 -0.094 0.000 2.506 38 S HA 0.517 4.987 4.470 0.000 0.000 0.219 38 S C 1.791 176.306 174.600 -0.142 0.000 1.031 38 S CA 0.430 58.575 58.200 -0.092 0.000 0.911 38 S CB 0.080 63.251 63.200 -0.048 0.000 0.812 38 S HN 1.414 nan 8.310 nan 0.000 0.497 39 G N 1.438 110.098 108.800 -0.233 0.000 2.130 39 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 39 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 39 G C -0.279 174.562 174.900 -0.099 0.000 0.999 39 G CA 0.129 45.012 45.100 -0.363 0.000 0.686 39 G HN 0.720 nan 8.290 nan 0.000 0.515 40 E N -0.084 120.125 120.200 0.016 0.000 2.354 40 E HA 0.526 4.876 4.350 0.000 0.000 0.269 40 E C -0.147 176.571 176.600 0.196 0.000 1.036 40 E CA -0.650 55.797 56.400 0.078 0.000 0.876 40 E CB 0.414 30.151 29.700 0.062 0.000 1.009 40 E HN 0.124 nan 8.360 nan 0.000 0.416 41 L N 5.164 126.428 121.223 0.068 0.000 2.334 41 L HA 0.454 4.794 4.340 0.000 0.000 0.272 41 L C -2.108 174.757 176.870 -0.007 0.000 1.020 41 L CA -1.976 52.851 54.840 -0.022 0.000 0.812 41 L CB 0.925 42.853 42.059 -0.218 0.000 1.264 41 L HN 0.577 nan 8.230 nan 0.000 0.439 42 P HA 0.170 nan 4.420 nan 0.000 0.274 42 P C -1.341 175.934 177.300 -0.043 0.000 1.231 42 P CA -0.530 62.593 63.100 0.037 0.000 0.790 42 P CB 0.337 32.129 31.700 0.153 0.000 0.951 43 D N 2.339 122.708 120.400 -0.050 0.000 2.316 43 D HA -0.013 4.627 4.640 0.000 0.000 0.245 43 D C 0.553 176.800 176.300 -0.089 0.000 1.171 43 D CA -0.305 53.657 54.000 -0.063 0.000 0.856 43 D CB 0.902 41.672 40.800 -0.050 0.000 1.090 43 D HN 0.206 nan 8.370 nan 0.000 0.476 44 E N 2.925 123.081 120.200 -0.074 0.000 2.208 44 E HA -0.287 4.063 4.350 0.000 0.000 0.202 44 E C 1.341 177.891 176.600 -0.083 0.000 1.014 44 E CA 1.168 57.524 56.400 -0.073 0.000 0.819 44 E CB -0.269 29.404 29.700 -0.045 0.000 0.735 44 E HN 0.668 nan 8.360 nan 0.000 0.469 45 N N 0.418 119.075 118.700 -0.073 0.000 2.106 45 N HA -0.103 4.638 4.740 0.000 0.000 0.188 45 N C 1.649 177.104 175.510 -0.091 0.000 1.029 45 N CA 1.713 54.722 53.050 -0.068 0.000 0.848 45 N CB -0.181 38.275 38.487 -0.052 0.000 1.007 45 N HN 0.148 nan 8.380 nan 0.000 0.423 46 A N 0.476 123.227 122.820 -0.114 0.000 1.972 46 A HA -0.078 4.242 4.320 0.000 0.000 0.219 46 A C 2.176 179.630 177.584 -0.216 0.000 1.169 46 A CA 1.018 52.969 52.037 -0.143 0.000 0.635 46 A CB -0.390 18.523 19.000 -0.146 0.000 0.810 46 A HN 0.322 nan 8.150 nan 0.000 0.446 47 R N -0.337 120.004 120.500 -0.266 0.000 2.062 47 R HA -0.067 4.273 4.340 0.000 0.000 0.231 47 R C 1.959 178.157 176.300 -0.169 0.000 1.136 47 R CA 1.295 57.200 56.100 -0.324 0.000 0.948 47 R CB -0.279 29.854 30.300 -0.279 0.000 0.845 47 R HN 0.236 nan 8.270 nan 0.000 0.430 48 K N 0.820 121.151 120.400 -0.114 0.000 2.160 48 K HA -0.210 4.110 4.320 0.000 0.000 0.206 48 K C 1.984 178.544 176.600 -0.067 0.000 1.047 48 K CA 1.308 57.551 56.287 -0.073 0.000 0.930 48 K CB -0.177 32.289 32.500 -0.057 0.000 0.720 48 K HN 0.102 nan 8.250 nan 0.000 0.450 49 Q N -0.055 119.698 119.800 -0.079 0.000 2.436 49 Q HA -0.025 4.315 4.340 0.000 0.000 0.209 49 Q C 0.354 176.322 176.000 -0.054 0.000 0.965 49 Q CA 1.103 56.869 55.803 -0.061 0.000 0.910 49 Q CB 0.135 28.836 28.738 -0.063 0.000 0.980 49 Q HN 0.471 nan 8.270 nan 0.000 0.491 50 G N -0.417 108.339 108.800 -0.073 0.000 2.237 50 G HA2 -0.198 3.762 3.960 0.000 0.000 0.153 50 G HA3 -0.198 3.762 3.960 0.000 0.000 0.153 50 G C 0.294 175.159 174.900 -0.059 0.000 1.039 50 G CA 0.203 45.279 45.100 -0.041 0.000 0.719 50 G HN 0.340 nan 8.290 nan 0.000 0.491 51 L N -0.844 120.272 121.223 -0.178 0.000 1.994 51 L HA 0.185 4.525 4.340 0.000 0.000 0.208 51 L C 2.328 179.166 176.870 -0.054 0.000 1.071 51 L CA 1.888 56.574 54.840 -0.256 0.000 0.745 51 L CB -0.113 41.564 42.059 -0.636 0.000 0.892 51 L HN 0.458 nan 8.230 nan 0.000 0.431 52 F N -1.593 118.367 119.950 0.016 0.000 2.695 52 F HA 0.127 4.654 4.527 0.000 0.000 0.303 52 F C 0.948 176.733 175.800 -0.026 0.000 1.091 52 F CA -0.946 57.054 58.000 -0.000 0.000 1.300 52 F CB 0.444 39.467 39.000 0.038 0.000 1.071 52 F HN -0.215 nan 8.300 nan 0.000 0.578 53 V N 0.937 120.948 119.914 0.163 0.000 2.999 53 V HA -0.138 3.982 4.120 0.000 0.000 0.307 53 V C 0.076 176.273 176.094 0.173 0.000 1.084 53 V CA -0.196 62.201 62.300 0.161 0.000 1.155 53 V CB 0.193 32.094 31.823 0.131 0.000 0.975 53 V HN 0.062 nan 8.190 nan 0.000 0.490 54 Y N 4.224 124.654 120.300 0.216 0.000 2.298 54 Y HA 0.319 4.869 4.550 0.000 0.000 0.329 54 Y C -1.735 174.277 175.900 0.187 0.000 1.293 54 Y CA -1.878 56.366 58.100 0.241 0.000 1.388 54 Y CB 0.273 38.861 38.460 0.213 0.000 1.309 54 Y HN 0.472 nan 8.280 nan 0.000 0.544 55 P HA 0.097 nan 4.420 nan 0.000 0.274 55 P C -1.080 176.331 177.300 0.185 0.000 1.256 55 P CA -0.446 62.789 63.100 0.225 0.000 0.795 55 P CB 0.853 32.670 31.700 0.195 0.000 1.038 56 S N 1.061 116.838 115.700 0.129 0.000 2.707 56 S HA 0.504 4.975 4.470 0.000 0.000 0.303 56 S C -1.203 173.441 174.600 0.072 0.000 1.132 56 S CA -0.643 57.616 58.200 0.099 0.000 1.046 56 S CB -0.301 62.957 63.200 0.096 0.000 1.004 56 S HN 0.288 nan 8.310 nan 0.000 0.483 57 L N 5.642 126.902 121.223 0.061 0.000 2.275 57 L HA 0.726 5.066 4.340 0.000 0.000 0.288 57 L C -0.447 176.448 176.870 0.042 0.000 1.046 57 L CA 0.585 55.460 54.840 0.058 0.000 0.805 57 L CB 1.328 43.438 42.059 0.086 0.000 1.193 57 L HN 0.676 nan 8.230 nan 0.000 0.426 58 T N 4.348 118.929 114.554 0.046 0.000 2.861 58 T HA 0.718 5.068 4.350 0.000 0.000 0.287 58 T C -0.993 173.755 174.700 0.080 0.000 1.003 58 T CA -0.492 61.644 62.100 0.060 0.000 0.977 58 T CB 1.780 70.685 68.868 0.062 0.000 0.996 58 T HN 0.354 nan 8.240 nan 0.000 0.448 59 V N 2.624 122.621 119.914 0.138 0.000 2.709 59 V HA 0.688 4.808 4.120 0.000 0.000 0.308 59 V C -0.205 176.063 176.094 0.290 0.000 1.062 59 V CA -0.684 61.737 62.300 0.201 0.000 0.901 59 V CB 2.306 34.256 31.823 0.212 0.000 1.003 59 V HN 1.020 nan 8.190 nan 0.000 0.425 60 T N 3.193 117.910 114.554 0.272 0.000 2.893 60 T HA 0.573 4.923 4.350 0.000 0.000 0.291 60 T C -1.704 173.116 174.700 0.200 0.000 1.028 60 T CA -0.408 61.841 62.100 0.248 0.000 0.995 60 T CB 1.856 70.863 68.868 0.232 0.000 1.051 60 T HN 0.674 nan 8.240 nan 0.000 0.470 61 W N 3.941 125.127 121.300 -0.190 0.000 2.715 61 W HA 0.364 5.024 4.660 0.000 0.000 0.331 61 W C 0.469 176.893 176.519 -0.159 0.000 1.031 61 W CA -1.461 55.687 57.345 -0.328 0.000 1.237 61 W CB 1.210 30.085 29.460 -0.975 0.000 1.378 61 W HN 0.785 nan 8.180 nan 0.000 0.454 62 D N 2.654 122.812 120.400 -0.404 0.000 2.348 62 D HA 0.018 4.658 4.640 0.000 0.000 0.216 62 D C 1.440 177.297 176.300 -0.738 0.000 0.970 62 D CA 1.005 54.750 54.000 -0.425 0.000 0.889 62 D CB -0.193 40.433 40.800 -0.289 0.000 0.912 62 D HN 0.892 nan 8.370 nan 0.000 0.524 63 G N 0.704 108.501 108.800 -1.673 0.000 2.149 63 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 63 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 63 G C 0.080 174.264 174.900 -1.194 0.000 1.018 63 G CA 0.361 44.269 45.100 -1.986 0.000 0.728 63 G HN 0.912 nan 8.290 nan 0.000 0.508 64 S N -0.898 114.265 115.700 -0.895 0.000 2.721 64 S HA 0.725 5.195 4.470 0.000 0.000 0.264 64 S C -0.585 173.997 174.600 -0.030 0.000 1.161 64 S CA 0.103 58.127 58.200 -0.294 0.000 1.113 64 S CB 2.158 65.227 63.200 -0.219 0.000 1.079 64 S HN 0.701 nan 8.310 nan 0.000 0.479 65 T N 2.256 116.912 114.554 0.171 0.000 2.886 65 T HA 0.471 4.821 4.350 0.000 0.000 0.292 65 T C 1.525 176.288 174.700 0.105 0.000 1.012 65 T CA -0.376 61.840 62.100 0.195 0.000 0.982 65 T CB 1.886 70.943 68.868 0.315 0.000 1.018 65 T HN 0.707 nan 8.240 nan 0.000 0.451 66 T N 0.115 114.696 114.554 0.045 0.000 2.708 66 T HA -0.119 4.231 4.350 0.000 0.000 0.266 66 T C 0.882 175.589 174.700 0.011 0.000 1.037 66 T CA 1.059 63.171 62.100 0.021 0.000 1.146 66 T CB -0.257 68.613 68.868 0.003 0.000 0.865 66 T HN 0.689 nan 8.240 nan 0.000 0.435 67 N N 1.543 120.233 118.700 -0.017 0.000 2.813 67 N HA 0.334 5.074 4.740 0.000 0.000 0.282 67 N C -3.498 171.953 175.510 -0.097 0.000 1.748 67 N CA -1.615 51.411 53.050 -0.040 0.000 0.860 67 N CB 0.741 39.200 38.487 -0.047 0.000 1.204 67 N HN 0.205 nan 8.380 nan 0.000 0.490 68 P HA 0.245 nan 4.420 nan 0.000 0.267 68 P C -2.438 174.766 177.300 -0.159 0.000 1.209 68 P CA -0.577 62.404 63.100 -0.199 0.000 0.763 68 P CB 0.096 31.823 31.700 0.046 0.000 0.816 69 P HA 0.026 nan 4.420 nan 0.000 0.262 69 P C 0.437 177.704 177.300 -0.057 0.000 1.199 69 P CA 0.365 63.383 63.100 -0.135 0.000 0.763 69 P CB 0.400 32.007 31.700 -0.156 0.000 0.790 70 K N 1.384 121.755 120.400 -0.049 0.000 2.402 70 K HA 0.146 4.466 4.320 0.000 0.000 0.204 70 K C 0.994 177.566 176.600 -0.048 0.000 1.056 70 K CA 0.417 56.688 56.287 -0.027 0.000 1.069 70 K CB 0.378 32.874 32.500 -0.006 0.000 0.888 70 K HN 0.290 nan 8.250 nan 0.000 0.546 71 T N 0.243 114.756 114.554 -0.068 0.000 3.000 71 T HA 0.095 4.445 4.350 0.000 0.000 0.248 71 T C 0.861 175.495 174.700 -0.110 0.000 1.034 71 T CA -0.117 61.938 62.100 -0.075 0.000 1.060 71 T CB 0.562 69.391 68.868 -0.066 0.000 0.983 71 T HN 0.105 nan 8.240 nan 0.000 0.482 72 R N 1.179 121.585 120.500 -0.157 0.000 2.640 72 R HA 0.261 4.601 4.340 0.000 0.000 0.270 72 R C 1.324 177.468 176.300 -0.259 0.000 1.024 72 R CA 0.309 56.248 56.100 -0.268 0.000 1.085 72 R CB 0.302 30.392 30.300 -0.350 0.000 0.963 72 R HN 0.209 nan 8.270 nan 0.000 0.426 73 A N 5.009 127.646 122.820 -0.305 0.000 1.970 73 A HA 0.050 4.370 4.320 0.000 0.000 0.216 73 A C 0.239 177.795 177.584 -0.045 0.000 1.170 73 A CA 0.803 52.772 52.037 -0.113 0.000 0.645 73 A CB -0.215 18.826 19.000 0.069 0.000 0.816 73 A HN 0.662 nan 8.150 nan 0.000 0.447 74 F N -4.709 115.203 119.950 -0.063 0.000 2.691 74 F HA 0.666 5.193 4.527 0.000 0.000 0.334 74 F C 0.847 176.563 175.800 -0.139 0.000 1.107 74 F CA -1.323 56.623 58.000 -0.090 0.000 0.991 74 F CB 0.483 39.436 39.000 -0.079 0.000 1.400 74 F HN 0.423 nan 8.300 nan 0.000 0.503 75 G N 1.389 110.270 108.800 0.135 0.000 2.295 75 G HA2 -0.203 3.757 3.960 0.000 0.000 0.287 75 G HA3 -0.203 3.757 3.960 0.000 0.000 0.287 75 G C -0.254 174.455 174.900 -0.319 0.000 1.055 75 G CA 0.104 45.158 45.100 -0.076 0.000 0.922 75 G HN 0.774 nan 8.290 nan 0.000 0.503 76 R N -1.739 118.486 120.500 -0.458 0.000 2.939 76 R HA 0.782 5.122 4.340 0.000 0.000 0.254 76 R C -1.099 174.590 176.300 -1.018 0.000 1.123 76 R CA -0.893 54.875 56.100 -0.553 0.000 1.020 76 R CB 1.069 31.237 30.300 -0.221 0.000 1.206 76 R HN 0.077 nan 8.270 nan 0.000 0.491 77 F N -0.525 118.902 119.950 -0.871 0.000 2.493 77 F HA 0.287 4.814 4.527 0.000 0.000 0.329 77 F C 1.192 176.760 175.800 -0.387 0.000 1.126 77 F CA -0.484 56.992 58.000 -0.873 0.000 0.937 77 F CB 2.284 40.383 39.000 -1.501 0.000 1.146 77 F HN 0.447 nan 8.300 nan 0.000 0.442 78 T N 0.854 115.386 114.554 -0.037 0.000 2.809 78 T HA -0.037 4.313 4.350 0.000 0.000 0.260 78 T C 0.097 174.961 174.700 0.273 0.000 1.039 78 T CA 1.485 63.648 62.100 0.106 0.000 1.141 78 T CB -0.218 68.747 68.868 0.161 0.000 0.869 78 T HN 0.724 nan 8.240 nan 0.000 0.437 79 H N -1.119 118.186 119.070 0.391 0.000 2.960 79 H HA 0.814 5.370 4.556 0.000 0.000 0.303 79 H C -0.843 174.806 175.328 0.534 0.000 1.412 79 H CA -1.175 55.103 56.048 0.384 0.000 1.227 79 H CB 0.784 30.677 29.762 0.218 0.000 1.912 79 H HN 0.076 nan 8.280 nan 0.000 0.583 80 A N -0.197 122.910 122.820 0.479 0.000 2.303 80 A HA 0.817 5.137 4.320 0.000 0.000 0.317 80 A C 0.513 178.274 177.584 0.295 0.000 1.149 80 A CA 0.100 52.305 52.037 0.279 0.000 0.822 80 A CB 0.135 19.057 19.000 -0.131 0.000 1.131 80 A HN 1.521 nan 8.150 nan 0.000 0.493 81 G N -0.491 108.424 108.800 0.192 0.000 2.350 81 G HA2 0.423 4.383 3.960 0.000 0.000 0.276 81 G HA3 0.423 4.383 3.960 0.000 0.000 0.276 81 G C -0.872 174.065 174.900 0.060 0.000 1.313 81 G CA -0.175 44.973 45.100 0.081 0.000 0.903 81 G HN 1.118 nan 8.290 nan 0.000 0.490 82 S N -0.224 115.457 115.700 -0.033 0.000 2.437 82 S HA 0.714 5.184 4.470 0.000 0.000 0.305 82 S C -1.492 173.051 174.600 -0.096 0.000 1.109 82 S CA -0.256 57.975 58.200 0.051 0.000 1.099 82 S CB 0.952 64.205 63.200 0.090 0.000 1.004 82 S HN 0.451 nan 8.310 nan 0.000 0.475 83 Y N 1.131 121.495 120.300 0.106 0.000 2.328 83 Y HA 0.605 5.155 4.550 0.000 0.000 0.336 83 Y C 0.705 176.598 175.900 -0.012 0.000 0.960 83 Y CA -0.577 57.553 58.100 0.050 0.000 1.134 83 Y CB 1.884 40.358 38.460 0.023 0.000 1.166 83 Y HN 0.540 nan 8.280 nan 0.000 0.464 84 T N 1.065 115.676 114.554 0.095 0.000 2.888 84 T HA 0.811 5.161 4.350 0.000 0.000 0.288 84 T C -1.112 173.581 174.700 -0.012 0.000 1.063 84 T CA -0.382 61.738 62.100 0.034 0.000 1.010 84 T CB 1.901 70.792 68.868 0.038 0.000 1.214 84 T HN 0.674 nan 8.240 nan 0.000 0.533 85 T N 0.790 115.335 114.554 -0.016 0.000 2.927 85 T HA 0.463 4.813 4.350 0.000 0.000 0.350 85 T C -0.998 173.692 174.700 -0.017 0.000 1.746 85 T CA -0.295 61.782 62.100 -0.037 0.000 1.081 85 T CB 0.710 69.529 68.868 -0.080 0.000 1.551 85 T HN 0.984 nan 8.240 nan 0.000 0.489 86 T N 2.477 117.002 114.554 -0.048 0.000 2.904 86 T HA 0.745 5.095 4.350 0.000 0.000 0.290 86 T C 0.026 174.665 174.700 -0.101 0.000 1.018 86 T CA -0.815 61.258 62.100 -0.046 0.000 1.075 86 T CB 0.524 69.316 68.868 -0.127 0.000 0.986 86 T HN 0.472 nan 8.240 nan 0.000 0.523 87 I N 0.847 121.388 120.570 -0.048 0.000 2.740 87 I HA 0.621 4.791 4.170 0.000 0.000 0.303 87 I C 0.327 176.395 176.117 -0.081 0.000 1.044 87 I CA -0.494 60.760 61.300 -0.078 0.000 1.064 87 I CB 2.094 40.089 38.000 -0.009 0.000 1.249 87 I HN 0.880 nan 8.210 nan 0.000 0.433 88 T N 3.915 118.357 114.554 -0.187 0.000 2.864 88 T HA 0.388 4.738 4.350 0.000 0.000 0.299 88 T C -0.622 173.867 174.700 -0.351 0.000 1.166 88 T CA -0.504 61.432 62.100 -0.274 0.000 1.007 88 T CB 0.999 69.863 68.868 -0.007 0.000 1.219 88 T HN 0.609 nan 8.240 nan 0.000 0.506 89 R N 0.994 121.077 120.500 -0.695 0.000 3.109 89 R HA -0.140 4.200 4.340 0.000 0.000 0.241 89 R C -2.303 173.981 176.300 -0.028 0.000 0.882 89 R CA 0.461 56.427 56.100 -0.223 0.000 0.604 89 R CB -2.023 28.307 30.300 0.050 0.000 1.040 89 R HN 0.570 nan 8.270 nan 0.000 0.480 90 P HA -0.135 nan 4.420 nan 0.000 0.216 90 P C 1.329 178.671 177.300 0.070 0.000 1.150 90 P CA 1.254 64.368 63.100 0.023 0.000 0.837 90 P CB 0.156 31.861 31.700 0.007 0.000 0.786 91 T N 0.042 114.624 114.554 0.048 0.000 2.674 91 T HA -0.159 4.191 4.350 0.000 0.000 0.265 91 T C 1.667 176.356 174.700 -0.019 0.000 1.039 91 T CA 1.180 63.299 62.100 0.032 0.000 1.150 91 T CB -1.008 67.885 68.868 0.042 0.000 0.864 91 T HN 0.020 nan 8.240 nan 0.000 0.427 92 L N 0.416 121.588 121.223 -0.085 0.000 2.042 92 L HA 0.021 4.361 4.340 0.000 0.000 0.210 92 L C 1.415 178.070 176.870 -0.357 0.000 1.076 92 L CA 1.814 56.490 54.840 -0.272 0.000 0.749 92 L CB -0.707 41.082 42.059 -0.451 0.000 0.893 92 L HN 0.213 nan 8.230 nan 0.000 0.432 93 F N -0.902 119.026 119.950 -0.036 0.000 2.693 93 F HA 0.191 4.718 4.527 0.000 0.000 0.303 93 F C 2.161 177.979 175.800 0.030 0.000 1.097 93 F CA 0.238 58.239 58.000 0.001 0.000 1.330 93 F CB -0.420 38.581 39.000 0.002 0.000 1.067 93 F HN 0.076 nan 8.300 nan 0.000 0.565 94 R N 1.003 121.574 120.500 0.119 0.000 2.112 94 R HA -0.217 4.123 4.340 0.000 0.000 0.242 94 R C 1.981 178.309 176.300 0.046 0.000 1.137 94 R CA 2.517 58.658 56.100 0.067 0.000 0.944 94 R CB -1.030 29.290 30.300 0.033 0.000 0.857 94 R HN 0.145 nan 8.270 nan 0.000 0.435 95 S N -0.276 115.451 115.700 0.046 0.000 2.365 95 S HA -0.240 4.230 4.470 0.000 0.000 0.221 95 S C 1.708 176.321 174.600 0.021 0.000 1.037 95 S CA 1.462 59.679 58.200 0.029 0.000 1.060 95 S CB -1.025 62.197 63.200 0.037 0.000 0.974 95 S HN 0.538 nan 8.310 nan 0.000 0.427 96 Y N 2.434 122.705 120.300 -0.049 0.000 2.053 96 Y HA -0.197 4.353 4.550 0.000 0.000 0.277 96 Y C 2.124 177.897 175.900 -0.211 0.000 1.159 96 Y CA 1.513 59.552 58.100 -0.102 0.000 1.125 96 Y CB -0.694 37.769 38.460 0.006 0.000 0.969 96 Y HN 0.126 nan 8.280 nan 0.000 0.492 97 L N 0.275 121.433 121.223 -0.109 0.000 2.043 97 L HA -0.297 4.043 4.340 0.000 0.000 0.212 97 L C 2.361 179.022 176.870 -0.348 0.000 1.075 97 L CA 1.893 56.547 54.840 -0.311 0.000 0.752 97 L CB -0.726 41.318 42.059 -0.025 0.000 0.891 97 L HN 0.378 nan 8.230 nan 0.000 0.432 98 N N 0.145 118.726 118.700 -0.197 0.000 2.062 98 N HA -0.257 4.483 4.740 0.000 0.000 0.191 98 N C 1.828 177.215 175.510 -0.205 0.000 1.042 98 N CA 1.649 54.605 53.050 -0.158 0.000 0.845 98 N CB -0.153 38.283 38.487 -0.085 0.000 1.024 98 N HN 0.238 nan 8.380 nan 0.000 0.424 99 E N -0.566 119.503 120.200 -0.219 0.000 2.114 99 E HA -0.296 4.054 4.350 0.000 0.000 0.199 99 E C 1.496 177.929 176.600 -0.278 0.000 1.008 99 E CA 1.352 57.628 56.400 -0.207 0.000 0.810 99 E CB 0.002 29.579 29.700 -0.205 0.000 0.739 99 E HN 0.486 nan 8.360 nan 0.000 0.456 100 Q N 0.163 119.639 119.800 -0.539 0.000 2.033 100 Q HA -0.053 4.287 4.340 0.000 0.000 0.196 100 Q C 2.584 178.401 176.000 -0.305 0.000 0.970 100 Q CA 0.751 56.192 55.803 -0.604 0.000 0.828 100 Q CB -0.436 27.436 28.738 -1.442 0.000 0.895 100 Q HN 0.390 nan 8.270 nan 0.000 0.440 101 L N 0.650 121.697 121.223 -0.293 0.000 2.079 101 L HA -0.203 4.137 4.340 0.000 0.000 0.210 101 L C 2.418 179.312 176.870 0.041 0.000 1.081 101 L CA 1.352 56.185 54.840 -0.012 0.000 0.752 101 L CB -0.671 41.370 42.059 -0.030 0.000 0.896 101 L HN 0.246 nan 8.230 nan 0.000 0.433 102 T N 0.270 114.815 114.554 -0.015 0.000 2.652 102 T HA -0.200 4.150 4.350 0.000 0.000 0.267 102 T C 1.953 176.725 174.700 0.120 0.000 1.039 102 T CA 1.343 63.483 62.100 0.066 0.000 1.153 102 T CB -0.325 68.552 68.868 0.014 0.000 0.863 102 T HN 0.194 nan 8.240 nan 0.000 0.428 103 L N 0.453 121.707 121.223 0.051 0.000 2.043 103 L HA -0.144 4.196 4.340 0.000 0.000 0.212 103 L C 2.505 179.448 176.870 0.122 0.000 1.075 103 L CA 1.380 56.257 54.840 0.061 0.000 0.752 103 L CB -0.680 41.394 42.059 0.026 0.000 0.891 103 L HN 0.279 nan 8.230 nan 0.000 0.432 104 L N -2.286 119.008 121.223 0.118 0.000 2.109 104 L HA -0.213 4.127 4.340 0.000 0.000 0.207 104 L C 2.571 179.635 176.870 0.323 0.000 1.086 104 L CA 0.860 55.806 54.840 0.177 0.000 0.760 104 L CB -0.635 41.471 42.059 0.078 0.000 0.910 104 L HN 0.173 nan 8.230 nan 0.000 0.437 105 Y N 1.156 121.543 120.300 0.144 0.000 2.089 105 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 105 Y C 2.693 178.676 175.900 0.138 0.000 1.139 105 Y CA 1.671 59.856 58.100 0.143 0.000 1.123 105 Y CB -0.248 38.268 38.460 0.093 0.000 0.980 105 Y HN 0.169 nan 8.280 nan 0.000 0.493 106 Q N -0.283 119.606 119.800 0.149 0.000 1.946 106 Q HA -0.175 4.165 4.340 0.000 0.000 0.199 106 Q C 1.960 177.963 176.000 0.006 0.000 0.979 106 Q CA 1.439 57.255 55.803 0.021 0.000 0.834 106 Q CB -0.387 28.392 28.738 0.068 0.000 0.899 106 Q HN 0.478 nan 8.270 nan 0.000 0.431 107 D N -0.279 120.134 120.400 0.021 0.000 2.190 107 D HA -0.167 4.474 4.640 0.000 0.000 0.200 107 D C 1.301 177.482 176.300 -0.197 0.000 0.992 107 D CA 1.500 55.439 54.000 -0.100 0.000 0.854 107 D CB 0.069 40.792 40.800 -0.127 0.000 0.936 107 D HN 0.319 nan 8.370 nan 0.000 0.462 108 Y N -0.906 119.413 120.300 0.031 0.000 2.426 108 Y HA 0.291 4.841 4.550 0.000 0.000 0.249 108 Y C 1.440 177.466 175.900 0.209 0.000 1.103 108 Y CA 0.133 58.292 58.100 0.099 0.000 1.256 108 Y CB 0.955 39.347 38.460 -0.112 0.000 1.208 108 Y HN -0.078 nan 8.280 nan 0.000 0.519 109 G N 1.533 110.460 108.800 0.212 0.000 2.333 109 G HA2 -0.104 3.856 3.960 0.000 0.000 0.296 109 G HA3 -0.104 3.856 3.960 0.000 0.000 0.296 109 G C 0.145 175.174 174.900 0.214 0.000 1.059 109 G CA 0.088 45.234 45.100 0.077 0.000 1.050 109 G HN 0.592 nan 8.290 nan 0.000 0.508 110 A N -0.056 122.944 122.820 0.300 0.000 2.304 110 A HA 0.660 4.980 4.320 0.000 0.000 0.271 110 A C 0.262 178.078 177.584 0.386 0.000 1.091 110 A CA -0.122 52.135 52.037 0.367 0.000 0.812 110 A CB 0.538 19.779 19.000 0.402 0.000 1.056 110 A HN 1.255 nan 8.150 nan 0.000 0.489 111 H N 1.502 120.716 119.070 0.239 0.000 2.690 111 H HA 0.517 5.073 4.556 0.000 0.000 0.289 111 H C -0.394 175.055 175.328 0.202 0.000 1.089 111 H CA -0.411 55.763 56.048 0.210 0.000 1.299 111 H CB -0.279 29.570 29.762 0.144 0.000 1.405 111 H HN 0.457 nan 8.280 nan 0.000 0.463 112 I N 3.796 124.321 120.570 -0.076 0.000 2.532 112 I HA 0.273 4.443 4.170 0.000 0.000 0.292 112 I C -0.018 175.930 176.117 -0.281 0.000 1.014 112 I CA -0.420 60.819 61.300 -0.101 0.000 1.340 112 I CB 1.279 39.267 38.000 -0.020 0.000 1.422 112 I HN 0.698 nan 8.210 nan 0.000 0.528 113 S N 4.101 119.718 115.700 -0.139 0.000 2.548 113 S HA 0.658 5.128 4.470 0.000 0.000 0.278 113 S C -1.190 173.401 174.600 -0.016 0.000 1.150 113 S CA -0.809 57.330 58.200 -0.102 0.000 0.907 113 S CB 1.522 64.659 63.200 -0.105 0.000 1.108 113 S HN 0.273 nan 8.310 nan 0.000 0.459 114 V N 3.566 123.483 119.914 0.004 0.000 2.769 114 V HA 0.920 5.040 4.120 0.000 0.000 0.312 114 V C -0.941 175.178 176.094 0.042 0.000 1.061 114 V CA -0.405 61.915 62.300 0.033 0.000 0.931 114 V CB 1.614 33.461 31.823 0.040 0.000 1.010 114 V HN 1.116 nan 8.190 nan 0.000 0.433 115 Q N 2.704 122.537 119.800 0.056 0.000 2.791 115 Q HA 0.383 4.723 4.340 0.000 0.000 0.280 115 Q C -3.348 172.695 176.000 0.071 0.000 0.928 115 Q CA -1.905 53.932 55.803 0.056 0.000 0.819 115 Q CB 1.167 29.930 28.738 0.043 0.000 1.552 115 Q HN 0.391 nan 8.270 nan 0.000 0.410 116 P HA 0.002 nan 4.420 nan 0.000 0.262 116 P C 0.051 177.396 177.300 0.074 0.000 1.182 116 P CA 0.778 63.925 63.100 0.079 0.000 0.761 116 P CB 0.649 32.381 31.700 0.053 0.000 0.795 117 S N 3.236 119.003 115.700 0.113 0.000 2.552 117 S HA 0.174 4.644 4.470 0.000 0.000 0.271 117 S C 0.688 175.299 174.600 0.018 0.000 1.168 117 S CA -0.139 58.121 58.200 0.099 0.000 1.026 117 S CB 0.398 63.725 63.200 0.212 0.000 1.120 117 S HN 0.337 nan 8.310 nan 0.000 0.514 118 Q N 0.167 119.895 119.800 -0.121 0.000 2.179 118 Q HA 0.273 4.613 4.340 0.000 0.000 0.213 118 Q C -0.719 175.040 176.000 -0.401 0.000 0.833 118 Q CA 0.068 55.706 55.803 -0.274 0.000 0.990 118 Q CB 0.135 28.651 28.738 -0.369 0.000 1.132 118 Q HN 0.654 nan 8.270 nan 0.000 0.493 119 H N 0.682 119.850 119.070 0.163 0.000 2.511 119 H HA 0.358 4.914 4.556 0.000 0.000 0.328 119 H C -0.143 175.372 175.328 0.313 0.000 1.044 119 H CA -0.234 55.951 56.048 0.229 0.000 1.212 119 H CB 1.236 31.139 29.762 0.236 0.000 1.428 119 H HN 0.065 nan 8.280 nan 0.000 0.483 120 E N 2.700 123.103 120.200 0.338 0.000 2.349 120 E HA 0.260 4.610 4.350 0.000 0.000 0.265 120 E C 0.232 176.969 176.600 0.228 0.000 1.064 120 E CA -0.598 55.965 56.400 0.271 0.000 0.886 120 E CB 1.617 31.492 29.700 0.292 0.000 1.036 120 E HN 0.440 nan 8.360 nan 0.000 0.413 121 I N 3.224 123.766 120.570 -0.047 0.000 2.396 121 I HA 0.138 4.308 4.170 0.000 0.000 0.289 121 I C -2.150 174.023 176.117 0.093 0.000 1.056 121 I CA -2.163 59.035 61.300 -0.171 0.000 1.365 121 I CB 0.376 38.106 38.000 -0.450 0.000 1.407 121 I HN 0.115 nan 8.210 nan 0.000 0.509 122 P HA -0.096 nan 4.420 nan 0.000 0.264 122 P C 0.285 177.526 177.300 -0.097 0.000 1.193 122 P CA 0.085 63.219 63.100 0.056 0.000 0.763 122 P CB 0.221 31.926 31.700 0.009 0.000 0.810 123 Y N 5.453 125.680 120.300 -0.122 0.000 2.241 123 Y HA -0.154 4.397 4.550 0.000 0.000 0.286 123 Y C -1.135 174.634 175.900 -0.217 0.000 1.166 123 Y CA 1.358 59.337 58.100 -0.201 0.000 1.203 123 Y CB -2.917 35.387 38.460 -0.260 0.000 0.977 123 Y HN 0.352 nan 8.280 nan 0.000 0.529 124 P HA -0.156 nan 4.420 nan 0.000 0.218 124 P C 0.811 177.913 177.300 -0.330 0.000 1.148 124 P CA 1.755 64.505 63.100 -0.583 0.000 0.822 124 P CB -0.290 30.908 31.700 -0.837 0.000 0.784 125 Y N -1.218 119.021 120.300 -0.101 0.000 2.583 125 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 125 Y C 1.957 177.842 175.900 -0.026 0.000 1.157 125 Y CA 0.212 58.293 58.100 -0.031 0.000 1.315 125 Y CB -1.167 37.320 38.460 0.045 0.000 1.021 125 Y HN -0.077 nan 8.280 nan 0.000 0.536 126 V N -3.362 116.584 119.914 0.054 0.000 3.661 126 V HA 0.219 4.339 4.120 0.000 0.000 0.271 126 V C 0.702 176.782 176.094 -0.023 0.000 1.315 126 V CA -0.078 62.219 62.300 -0.006 0.000 1.072 126 V CB -0.281 31.498 31.823 -0.075 0.000 0.830 126 V HN 0.097 nan 8.190 nan 0.000 0.443 127 I N 2.698 123.258 120.570 -0.017 0.000 2.357 127 I HA 0.120 4.291 4.170 0.000 0.000 0.300 127 I C 1.455 177.561 176.117 -0.018 0.000 1.159 127 I CA 0.281 61.567 61.300 -0.023 0.000 1.339 127 I CB 0.352 38.345 38.000 -0.012 0.000 1.458 127 I HN 0.237 nan 8.210 nan 0.000 0.577 128 D N 4.658 125.047 120.400 -0.019 0.000 2.088 128 D HA -0.128 4.512 4.640 0.000 0.000 0.191 128 D C 1.814 178.103 176.300 -0.018 0.000 0.992 128 D CA 1.864 55.855 54.000 -0.015 0.000 0.831 128 D CB 0.091 40.880 40.800 -0.018 0.000 0.973 128 D HN 0.539 nan 8.370 nan 0.000 0.447 129 G N -0.683 108.104 108.800 -0.021 0.000 2.272 129 G HA2 -0.008 3.952 3.960 0.000 0.000 0.157 129 G HA3 -0.008 3.952 3.960 0.000 0.000 0.157 129 G C 0.046 174.935 174.900 -0.019 0.000 1.677 129 G CA 1.037 46.125 45.100 -0.019 0.000 0.982 129 G HN 0.465 nan 8.290 nan 0.000 0.382 130 S N -0.464 115.225 115.700 -0.018 0.000 2.608 130 S HA 0.527 4.997 4.470 0.000 0.000 0.291 130 S C -0.514 174.073 174.600 -0.020 0.000 1.146 130 S CA -0.724 57.466 58.200 -0.017 0.000 1.043 130 S CB 2.088 65.281 63.200 -0.011 0.000 1.037 130 S HN 0.497 nan 8.310 nan 0.000 0.520 131 E N 0.906 121.091 120.200 -0.025 0.000 2.537 131 E HA 0.068 4.418 4.350 0.000 0.000 0.269 131 E C -0.321 176.270 176.600 -0.014 0.000 1.038 131 E CA 0.367 56.751 56.400 -0.027 0.000 0.977 131 E CB 0.082 29.758 29.700 -0.039 0.000 0.973 131 E HN 0.481 nan 8.360 nan 0.000 0.456 132 L N 1.495 122.716 121.223 -0.003 0.000 2.436 132 L HA 0.215 4.556 4.340 0.000 0.000 0.265 132 L C 0.910 177.780 176.870 0.000 0.000 1.168 132 L CA -0.005 54.833 54.840 -0.004 0.000 0.815 132 L CB 0.602 42.659 42.059 -0.004 0.000 1.109 132 L HN 0.697 nan 8.230 nan 0.000 0.462 133 T N -1.123 113.429 114.554 -0.003 0.000 3.380 133 T HA 0.344 4.694 4.350 0.000 0.000 0.289 133 T C 0.003 174.704 174.700 0.002 0.000 1.012 133 T CA -0.618 61.482 62.100 0.000 0.000 0.944 133 T CB -0.190 68.677 68.868 -0.002 0.000 1.172 133 T HN 0.066 nan 8.240 nan 0.000 0.502 134 L N 3.519 124.744 121.223 0.004 0.000 2.503 134 L HA 0.243 4.583 4.340 0.000 0.000 0.287 134 L C 0.996 177.875 176.870 0.016 0.000 1.252 134 L CA 0.305 55.150 54.840 0.009 0.000 0.835 134 L CB 0.032 42.100 42.059 0.016 0.000 1.099 134 L HN 0.538 nan 8.230 nan 0.000 0.516 135 D N 0.256 120.666 120.400 0.017 0.000 2.356 135 D HA 0.118 4.758 4.640 0.000 0.000 0.258 135 D C 1.081 177.398 176.300 0.029 0.000 1.279 135 D CA -0.386 53.625 54.000 0.019 0.000 1.016 135 D CB 0.449 41.258 40.800 0.014 0.000 1.107 135 D HN 0.210 nan 8.370 nan 0.000 0.544 136 R N 0.006 120.523 120.500 0.028 0.000 2.096 136 R HA -0.044 4.296 4.340 0.000 0.000 0.229 136 R C 1.072 177.401 176.300 0.048 0.000 1.134 136 R CA 0.866 56.986 56.100 0.034 0.000 0.917 136 R CB -1.481 28.837 30.300 0.028 0.000 0.832 136 R HN 0.523 nan 8.270 nan 0.000 0.430 140 A N 1.737 124.597 122.820 0.067 0.000 1.903 140 A HA 0.022 4.342 4.320 0.000 0.000 0.219 140 A C 2.147 179.757 177.584 0.043 0.000 1.191 140 A CA 2.577 54.643 52.037 0.048 0.000 0.638 140 A CB -1.549 17.481 19.000 0.050 0.000 0.823 140 A HN 0.700 nan 8.150 nan 0.000 0.451 141 G N -0.734 108.146 108.800 0.135 0.000 2.422 141 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 141 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 141 G C 1.580 176.506 174.900 0.042 0.000 1.146 141 G CA 0.955 46.188 45.100 0.221 0.000 0.769 141 G HN 0.429 nan 8.290 nan 0.000 0.547 142 L N 0.910 122.117 121.223 -0.028 0.000 1.961 142 L HA -0.106 4.234 4.340 0.000 0.000 0.210 142 L C 3.388 180.253 176.870 -0.009 0.000 1.072 142 L CA 1.966 56.703 54.840 -0.171 0.000 0.749 142 L CB -0.771 41.024 42.059 -0.439 0.000 0.889 142 L HN 0.449 nan 8.230 nan 0.000 0.432 143 T N -2.918 111.667 114.554 0.052 0.000 3.025 143 T HA -0.240 4.110 4.350 0.000 0.000 0.270 143 T C 1.787 176.492 174.700 0.008 0.000 1.126 143 T CA 1.144 63.329 62.100 0.141 0.000 1.105 143 T CB -0.291 68.650 68.868 0.121 0.000 0.884 143 T HN 0.316 nan 8.240 nan 0.000 0.522 144 R N -0.700 119.717 120.500 -0.138 0.000 2.156 144 R HA 0.137 4.477 4.340 0.000 0.000 0.207 144 R C 0.976 176.948 176.300 -0.547 0.000 1.040 144 R CA 0.442 56.311 56.100 -0.386 0.000 1.013 144 R CB 0.134 30.063 30.300 -0.619 0.000 0.931 144 R HN 0.483 nan 8.270 nan 0.000 0.465 145 Y N -1.224 118.985 120.300 -0.150 0.000 2.467 145 Y HA 0.355 4.905 4.550 0.000 0.000 0.250 145 Y C -0.520 175.007 175.900 -0.623 0.000 1.155 145 Y CA -0.438 57.430 58.100 -0.386 0.000 1.249 145 Y CB 0.571 38.692 38.460 -0.565 0.000 1.146 145 Y HN -0.127 nan 8.280 nan 0.000 0.524 146 F N -0.425 119.521 119.950 -0.007 0.000 2.631 146 F HA 0.566 5.093 4.527 0.000 0.000 0.328 146 F C -2.392 173.471 175.800 0.105 0.000 1.067 146 F CA -3.168 54.843 58.000 0.019 0.000 0.969 146 F CB 0.894 39.804 39.000 -0.150 0.000 1.332 146 F HN -0.322 nan 8.300 nan 0.000 0.490 147 P HA 0.147 nan 4.420 nan 0.000 0.262 147 P C -0.733 176.701 177.300 0.224 0.000 1.199 147 P CA 0.169 63.419 63.100 0.250 0.000 0.763 147 P CB 0.335 32.166 31.700 0.218 0.000 0.790 148 T N -1.009 113.630 114.554 0.142 0.000 2.888 148 T HA 0.536 4.886 4.350 0.000 0.000 0.288 148 T C -0.348 174.367 174.700 0.025 0.000 1.063 148 T CA -0.888 61.232 62.100 0.033 0.000 1.010 148 T CB 0.751 69.658 68.868 0.065 0.000 1.214 148 T HN 0.223 nan 8.240 nan 0.000 0.533 149 T N 1.411 115.945 114.554 -0.034 0.000 2.776 149 T HA 0.379 4.729 4.350 0.000 0.000 0.292 149 T C -0.424 174.298 174.700 0.036 0.000 0.921 149 T CA -0.732 61.386 62.100 0.031 0.000 1.038 149 T CB -0.028 68.853 68.868 0.021 0.000 0.910 149 T HN 0.476 nan 8.240 nan 0.000 0.536 150 E N 2.992 123.224 120.200 0.054 0.000 2.146 150 E HA 0.496 4.846 4.350 0.000 0.000 0.282 150 E C -0.224 176.392 176.600 0.026 0.000 0.989 150 E CA -0.707 55.718 56.400 0.041 0.000 0.799 150 E CB 1.376 31.108 29.700 0.053 0.000 1.088 150 E HN 0.433 nan 8.360 nan 0.000 0.397 169 S N 2.779 118.511 115.700 0.053 0.000 2.585 169 S HA 0.510 4.980 4.470 0.000 0.000 0.277 169 S C -2.624 172.021 174.600 0.075 0.000 1.241 169 S CA -0.943 57.250 58.200 -0.012 0.000 1.041 169 S CB 1.650 64.723 63.200 -0.212 0.000 0.987 169 S HN -0.181 nan 8.310 nan 0.000 0.512 170 P HA 0.047 nan 4.420 nan 0.000 0.264 170 P C 0.460 177.767 177.300 0.011 0.000 1.193 170 P CA -0.175 62.936 63.100 0.018 0.000 0.763 170 P CB 0.437 32.113 31.700 -0.041 0.000 0.810 171 L N 3.825 124.981 121.223 -0.111 0.000 2.209 171 L HA 0.064 4.404 4.340 0.000 0.000 0.207 171 L C 0.718 177.234 176.870 -0.591 0.000 1.094 171 L CA 1.662 56.286 54.840 -0.361 0.000 0.790 171 L CB -0.441 41.347 42.059 -0.452 0.000 0.932 171 L HN 0.414 nan 8.230 nan 0.000 0.447 172 S N -3.435 112.048 115.700 -0.362 0.000 2.810 172 S HA 0.351 4.821 4.470 0.000 0.000 0.315 172 S C 0.891 175.302 174.600 -0.315 0.000 1.138 172 S CA -0.576 57.492 58.200 -0.220 0.000 0.889 172 S CB 0.390 63.633 63.200 0.072 0.000 1.236 172 S HN 0.247 nan 8.310 nan 0.000 0.548 173 H N -0.503 118.442 119.070 -0.207 0.000 2.403 173 H HA 0.252 4.808 4.556 0.000 0.000 0.298 173 H C -0.455 174.395 175.328 -0.797 0.000 1.059 173 H CA 1.113 56.830 56.048 -0.551 0.000 1.363 173 H CB -0.005 29.282 29.762 -0.791 0.000 1.410 173 H HN 0.448 nan 8.280 nan 0.000 0.528 174 F N 1.703 121.689 119.950 0.060 0.000 2.532 174 F HA 0.195 4.722 4.527 0.000 0.000 0.321 174 F C 0.446 176.181 175.800 -0.109 0.000 1.089 174 F CA -1.402 56.578 58.000 -0.033 0.000 0.926 174 F CB 1.409 40.370 39.000 -0.065 0.000 1.168 174 F HN -0.004 nan 8.300 nan 0.000 0.459 175 D N 1.539 121.958 120.400 0.032 0.000 2.432 175 D HA 0.355 4.995 4.640 0.000 0.000 0.258 175 D C 1.044 177.225 176.300 -0.198 0.000 1.146 175 D CA -0.194 53.742 54.000 -0.107 0.000 1.015 175 D CB 1.366 42.074 40.800 -0.154 0.000 1.107 175 D HN 0.586 nan 8.370 nan 0.000 0.529 176 A N 1.160 123.764 122.820 -0.359 0.000 1.881 176 A HA -0.287 4.033 4.320 0.000 0.000 0.219 176 A C 2.298 179.553 177.584 -0.549 0.000 1.215 176 A CA 1.894 53.564 52.037 -0.612 0.000 0.648 176 A CB -0.686 17.561 19.000 -1.256 0.000 0.832 176 A HN 0.680 nan 8.150 nan 0.000 0.455 177 R N -1.488 118.730 120.500 -0.471 0.000 2.081 177 R HA -0.157 4.183 4.340 0.000 0.000 0.235 177 R C 2.486 178.722 176.300 -0.107 0.000 1.131 177 R CA 1.637 57.628 56.100 -0.181 0.000 0.960 177 R CB -0.335 29.939 30.300 -0.044 0.000 0.856 177 R HN 0.515 nan 8.270 nan 0.000 0.436 178 R N 1.002 121.447 120.500 -0.092 0.000 2.091 178 R HA -0.100 4.240 4.340 0.000 0.000 0.238 178 R C 1.968 178.258 176.300 -0.016 0.000 1.136 178 R CA 1.549 57.639 56.100 -0.017 0.000 0.959 178 R CB -0.836 29.495 30.300 0.052 0.000 0.856 178 R HN 0.039 nan 8.270 nan 0.000 0.437 179 V N 1.143 120.995 119.914 -0.104 0.000 2.307 179 V HA -0.213 3.907 4.120 0.000 0.000 0.245 179 V C 1.807 177.816 176.094 -0.142 0.000 1.045 179 V CA 2.235 64.452 62.300 -0.138 0.000 1.024 179 V CB -0.603 31.121 31.823 -0.164 0.000 0.651 179 V HN 0.330 nan 8.190 nan 0.000 0.449 180 D N -0.449 119.805 120.400 -0.244 0.000 2.123 180 D HA -0.199 4.441 4.640 0.000 0.000 0.196 180 D C 1.894 177.910 176.300 -0.474 0.000 0.992 180 D CA 1.409 55.120 54.000 -0.482 0.000 0.833 180 D CB -0.324 39.901 40.800 -0.957 0.000 0.954 180 D HN 0.444 nan 8.370 nan 0.000 0.455 181 F N 1.611 121.309 119.950 -0.420 0.000 2.091 181 F HA -0.246 4.281 4.527 0.000 0.000 0.299 181 F C 2.397 178.135 175.800 -0.103 0.000 1.103 181 F CA 1.658 59.615 58.000 -0.072 0.000 1.228 181 F CB -0.196 38.822 39.000 0.029 0.000 0.984 181 F HN -0.155 nan 8.300 nan 0.000 0.477 182 S N 0.771 116.448 115.700 -0.039 0.000 2.414 182 S HA -0.041 4.429 4.470 0.000 0.000 0.227 182 S C 2.091 176.499 174.600 -0.320 0.000 1.022 182 S CA 1.004 59.110 58.200 -0.157 0.000 0.958 182 S CB -0.414 62.846 63.200 0.100 0.000 0.797 182 S HN 0.363 nan 8.310 nan 0.000 0.493 183 L N 1.285 122.367 121.223 -0.235 0.000 2.017 183 L HA -0.162 4.178 4.340 0.000 0.000 0.208 183 L C 2.855 179.574 176.870 -0.253 0.000 1.073 183 L CA 1.305 56.006 54.840 -0.232 0.000 0.745 183 L CB -0.797 41.167 42.059 -0.159 0.000 0.894 183 L HN 0.333 nan 8.230 nan 0.000 0.432 184 A N 0.088 122.765 122.820 -0.238 0.000 1.883 184 A HA -0.262 4.058 4.320 0.000 0.000 0.217 184 A C 2.314 179.691 177.584 -0.344 0.000 1.186 184 A CA 1.911 53.820 52.037 -0.214 0.000 0.624 184 A CB -0.461 18.471 19.000 -0.114 0.000 0.822 184 A HN 0.248 nan 8.150 nan 0.000 0.444 185 R N -0.514 119.642 120.500 -0.573 0.000 2.073 185 R HA 0.047 4.387 4.340 0.000 0.000 0.234 185 R C 2.112 178.146 176.300 -0.443 0.000 1.134 185 R CA 1.150 56.812 56.100 -0.731 0.000 0.952 185 R CB -0.839 28.684 30.300 -1.295 0.000 0.850 185 R HN 0.558 nan 8.270 nan 0.000 0.433 186 L N 0.222 121.236 121.223 -0.348 0.000 2.051 186 L HA -0.311 4.029 4.340 0.000 0.000 0.214 186 L C 2.600 179.435 176.870 -0.057 0.000 1.076 186 L CA 1.752 56.510 54.840 -0.137 0.000 0.758 186 L CB -0.297 41.579 42.059 -0.306 0.000 0.890 186 L HN 0.242 nan 8.230 nan 0.000 0.433 187 R N -1.055 119.372 120.500 -0.121 0.000 2.070 187 R HA -0.263 4.077 4.340 0.000 0.000 0.232 187 R C 2.424 178.677 176.300 -0.078 0.000 1.138 187 R CA 2.026 58.081 56.100 -0.075 0.000 0.936 187 R CB -0.413 29.832 30.300 -0.091 0.000 0.839 187 R HN 0.379 nan 8.270 nan 0.000 0.429 188 H N -0.682 118.264 119.070 -0.206 0.000 2.265 188 H HA -0.218 4.338 4.556 0.000 0.000 0.295 188 H C 1.695 176.984 175.328 -0.065 0.000 1.084 188 H CA 2.608 58.543 56.048 -0.188 0.000 1.261 188 H CB -0.445 29.092 29.762 -0.375 0.000 1.360 188 H HN 0.294 nan 8.280 nan 0.000 0.487 189 Y N -0.481 119.773 120.300 -0.076 0.000 2.200 189 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 189 Y C 3.038 178.864 175.900 -0.123 0.000 1.137 189 Y CA 1.631 59.673 58.100 -0.096 0.000 1.163 189 Y CB -0.869 37.601 38.460 0.016 0.000 0.988 189 Y HN 0.267 nan 8.280 nan 0.000 0.518 190 T N -1.613 112.964 114.554 0.038 0.000 2.942 190 T HA 0.119 4.469 4.350 0.000 0.000 0.265 190 T C 1.529 175.947 174.700 -0.470 0.000 1.062 190 T CA 1.206 63.253 62.100 -0.089 0.000 1.139 190 T CB -0.738 68.244 68.868 0.190 0.000 0.883 190 T HN 0.583 nan 8.240 nan 0.000 0.468 191 G N 1.555 109.946 108.800 -0.682 0.000 2.198 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 191 G C 0.190 174.799 174.900 -0.486 0.000 1.042 191 G CA 0.413 44.805 45.100 -1.179 0.000 0.791 191 G HN 0.572 nan 8.290 nan 0.000 0.502 192 T N -0.107 114.322 114.554 -0.209 0.000 2.883 192 T HA 0.611 4.961 4.350 0.000 0.000 0.301 192 T C -3.004 171.718 174.700 0.036 0.000 1.158 192 T CA -0.976 61.106 62.100 -0.029 0.000 1.007 192 T CB 2.925 71.841 68.868 0.079 0.000 1.186 192 T HN -0.021 nan 8.240 nan 0.000 0.499 193 P HA 0.180 nan 4.420 nan 0.000 0.282 193 P C 1.260 178.501 177.300 -0.098 0.000 1.262 193 P CA -0.548 62.433 63.100 -0.199 0.000 0.773 193 P CB 0.575 31.956 31.700 -0.531 0.000 0.879 194 V N 1.378 121.237 119.914 -0.092 0.000 2.688 194 V HA -0.259 3.861 4.120 0.000 0.000 0.256 194 V C 1.229 177.271 176.094 -0.085 0.000 1.084 194 V CA 1.724 63.940 62.300 -0.139 0.000 1.103 194 V CB -1.421 30.218 31.823 -0.306 0.000 0.688 194 V HN 0.357 nan 8.190 nan 0.000 0.480 195 E N -0.004 120.100 120.200 -0.161 0.000 2.347 195 E HA -0.047 4.303 4.350 0.000 0.000 0.196 195 E C 1.876 178.512 176.600 0.060 0.000 1.008 195 E CA 1.256 57.593 56.400 -0.105 0.000 0.852 195 E CB -0.569 29.058 29.700 -0.122 0.000 0.783 195 E HN 0.864 nan 8.360 nan 0.000 0.505 196 H N -1.249 117.810 119.070 -0.017 0.000 2.551 196 H HA 0.133 4.689 4.556 0.000 0.000 0.266 196 H C -0.175 174.921 175.328 -0.386 0.000 0.964 196 H CA -0.700 55.264 56.048 -0.139 0.000 1.180 196 H CB 0.142 29.805 29.762 -0.165 0.000 1.408 196 H HN 0.070 nan 8.280 nan 0.000 0.563 197 F N 2.712 122.429 119.950 -0.389 0.000 2.578 197 F HA -0.038 4.489 4.527 0.000 0.000 0.376 197 F C 0.720 176.518 175.800 -0.003 0.000 1.085 197 F CA -0.134 57.718 58.000 -0.248 0.000 1.260 197 F CB 0.560 39.476 39.000 -0.139 0.000 1.095 197 F HN 0.133 nan 8.300 nan 0.000 0.573 198 Q N 5.333 125.278 119.800 0.242 0.000 2.205 198 Q HA 0.233 4.573 4.340 0.000 0.000 0.249 198 Q C -1.634 174.478 176.000 0.187 0.000 0.948 198 Q CA -2.049 53.896 55.803 0.237 0.000 0.895 198 Q CB 0.826 29.748 28.738 0.307 0.000 1.249 198 Q HN 0.293 nan 8.270 nan 0.000 0.458 199 P HA -0.083 nan 4.420 nan 0.000 0.219 199 P C -0.511 176.525 177.300 -0.441 0.000 1.146 199 P CA 1.223 64.186 63.100 -0.228 0.000 0.808 199 P CB 0.190 31.640 31.700 -0.417 0.000 0.779 200 F N -0.987 119.032 119.950 0.115 0.000 2.402 200 F HA 0.315 4.842 4.527 0.000 0.000 0.355 200 F C 0.229 176.062 175.800 0.056 0.000 1.123 200 F CA -1.169 56.882 58.000 0.086 0.000 1.021 200 F CB 0.899 39.956 39.000 0.095 0.000 1.160 200 F HN -0.421 nan 8.300 nan 0.000 0.451 201 V N 4.674 124.660 119.914 0.121 0.000 2.547 201 V HA 0.511 4.631 4.120 0.000 0.000 0.299 201 V C -0.689 175.282 176.094 -0.205 0.000 1.040 201 V CA -0.764 61.499 62.300 -0.061 0.000 0.913 201 V CB 2.067 33.823 31.823 -0.111 0.000 0.992 201 V HN 0.441 nan 8.190 nan 0.000 0.449 202 L N 4.243 125.246 121.223 -0.366 0.000 2.381 202 L HA 0.634 4.974 4.340 0.000 0.000 0.274 202 L C -1.020 175.599 176.870 -0.417 0.000 0.988 202 L CA -0.101 54.531 54.840 -0.347 0.000 0.824 202 L CB 1.501 43.368 42.059 -0.319 0.000 1.263 202 L HN 0.417 nan 8.230 nan 0.000 0.410 203 F N 1.574 121.457 119.950 -0.111 0.000 2.436 203 F HA 0.727 5.254 4.527 0.000 0.000 0.340 203 F C 0.534 176.224 175.800 -0.183 0.000 1.113 203 F CA -0.717 57.202 58.000 -0.135 0.000 1.022 203 F CB 2.065 40.974 39.000 -0.150 0.000 1.128 203 F HN 0.443 nan 8.300 nan 0.000 0.466 204 T N -1.001 113.583 114.554 0.049 0.000 2.893 204 T HA 0.380 4.730 4.350 0.000 0.000 0.293 204 T C -0.050 174.692 174.700 0.072 0.000 1.027 204 T CA -0.952 61.096 62.100 -0.087 0.000 0.988 204 T CB 1.660 70.425 68.868 -0.172 0.000 1.043 204 T HN 0.474 nan 8.240 nan 0.000 0.461 205 N N 0.138 118.888 118.700 0.083 0.000 2.214 205 N HA 0.155 4.895 4.740 0.000 0.000 0.214 205 N C -0.883 174.892 175.510 0.442 0.000 1.132 205 N CA -0.508 52.646 53.050 0.174 0.000 0.856 205 N CB 0.051 38.527 38.487 -0.018 0.000 1.020 205 N HN 0.635 nan 8.380 nan 0.000 0.509 206 Y N -0.055 120.484 120.300 0.399 0.000 2.386 206 Y HA 0.376 4.926 4.550 0.000 0.000 0.334 206 Y C 1.350 177.473 175.900 0.370 0.000 1.002 206 Y CA -1.578 56.798 58.100 0.461 0.000 1.068 206 Y CB 1.606 40.468 38.460 0.669 0.000 1.203 206 Y HN -0.025 nan 8.280 nan 0.000 0.443 207 T N 3.906 118.521 114.554 0.102 0.000 2.685 207 T HA -0.172 4.178 4.350 0.000 0.000 0.268 207 T C 1.849 176.344 174.700 -0.341 0.000 1.034 207 T CA 2.301 64.314 62.100 -0.146 0.000 1.149 207 T CB -0.036 68.580 68.868 -0.419 0.000 0.860 207 T HN 0.773 nan 8.240 nan 0.000 0.449 208 R N -0.818 119.177 120.500 -0.842 0.000 2.249 208 R HA -0.086 4.254 4.340 0.000 0.000 0.230 208 R C 2.048 178.093 176.300 -0.426 0.000 1.121 208 R CA 1.226 56.899 56.100 -0.711 0.000 0.997 208 R CB -0.424 29.267 30.300 -1.015 0.000 0.867 208 R HN 0.573 nan 8.270 nan 0.000 0.465 209 Y N -0.134 120.047 120.300 -0.198 0.000 2.263 209 Y HA -0.202 4.348 4.550 0.000 0.000 0.292 209 Y C 2.470 178.335 175.900 -0.058 0.000 1.130 209 Y CA 1.234 59.293 58.100 -0.068 0.000 1.179 209 Y CB -0.385 38.078 38.460 0.005 0.000 0.998 209 Y HN -0.099 nan 8.280 nan 0.000 0.532 210 V N -2.090 117.860 119.914 0.059 0.000 2.307 210 V HA -0.200 3.920 4.120 0.000 0.000 0.245 210 V C 1.815 177.811 176.094 -0.164 0.000 1.045 210 V CA 2.072 64.306 62.300 -0.110 0.000 1.024 210 V CB -0.638 30.966 31.823 -0.364 0.000 0.651 210 V HN 0.169 nan 8.190 nan 0.000 0.449 211 D N 0.572 120.877 120.400 -0.159 0.000 2.127 211 D HA -0.234 4.406 4.640 0.000 0.000 0.190 211 D C 2.173 178.411 176.300 -0.103 0.000 1.000 211 D CA 2.272 56.179 54.000 -0.155 0.000 0.839 211 D CB -0.357 40.340 40.800 -0.170 0.000 0.955 211 D HN 0.599 nan 8.370 nan 0.000 0.446 212 E N -0.419 119.736 120.200 -0.075 0.000 2.160 212 E HA -0.139 4.211 4.350 0.000 0.000 0.195 212 E C 1.789 178.434 176.600 0.075 0.000 0.991 212 E CA 0.408 56.796 56.400 -0.020 0.000 0.810 212 E CB -0.356 29.316 29.700 -0.047 0.000 0.742 212 E HN 0.247 nan 8.360 nan 0.000 0.466 213 F N -0.370 119.542 119.950 -0.064 0.000 2.128 213 F HA -0.122 4.405 4.527 0.000 0.000 0.295 213 F C 1.970 177.775 175.800 0.009 0.000 1.100 213 F CA 1.042 59.036 58.000 -0.010 0.000 1.260 213 F CB -0.527 38.437 39.000 -0.060 0.000 1.009 213 F HN -0.105 nan 8.300 nan 0.000 0.476 214 V N 1.555 121.356 119.914 -0.188 0.000 2.287 214 V HA -0.326 3.794 4.120 0.000 0.000 0.248 214 V C 2.657 178.612 176.094 -0.233 0.000 1.053 214 V CA 2.327 64.447 62.300 -0.299 0.000 1.027 214 V CB -0.912 30.739 31.823 -0.286 0.000 0.646 214 V HN 0.340 nan 8.190 nan 0.000 0.447 215 R N -1.008 119.411 120.500 -0.135 0.000 2.097 215 R HA -0.288 4.052 4.340 0.000 0.000 0.236 215 R C 2.220 178.467 176.300 -0.088 0.000 1.135 215 R CA 2.714 58.758 56.100 -0.093 0.000 0.934 215 R CB -0.634 29.638 30.300 -0.046 0.000 0.846 215 R HN 0.624 nan 8.270 nan 0.000 0.431 216 W N 1.087 122.252 121.300 -0.225 0.000 2.350 216 W HA -0.081 4.579 4.660 0.000 0.000 0.289 216 W C 1.810 178.140 176.519 -0.315 0.000 1.215 216 W CA 1.948 59.160 57.345 -0.223 0.000 1.236 216 W CB -0.629 28.716 29.460 -0.192 0.000 1.130 216 W HN 0.289 nan 8.180 nan 0.000 0.541 217 G N -0.082 108.450 108.800 -0.447 0.000 2.434 217 G HA2 -0.312 3.648 3.960 0.000 0.000 0.214 217 G HA3 -0.312 3.648 3.960 0.000 0.000 0.214 217 G C 1.400 175.980 174.900 -0.533 0.000 1.202 217 G CA 1.565 46.246 45.100 -0.697 0.000 0.788 217 G HN 0.355 nan 8.290 nan 0.000 0.539 218 C N 0.581 119.665 119.300 -0.361 0.000 2.398 218 C HA -0.082 4.378 4.460 0.000 0.000 0.276 218 C C 3.368 178.195 174.990 -0.270 0.000 1.222 218 C CA 1.373 60.233 59.018 -0.264 0.000 1.746 218 C CB -1.046 26.582 27.740 -0.186 0.000 2.039 218 C HN 0.526 nan 8.230 nan 0.000 0.470 219 S N 0.247 115.772 115.700 -0.292 0.000 2.368 219 S HA -0.285 4.185 4.470 0.000 0.000 0.226 219 S C 1.969 176.371 174.600 -0.331 0.000 1.044 219 S CA 2.042 60.078 58.200 -0.274 0.000 1.062 219 S CB -0.386 62.651 63.200 -0.272 0.000 0.931 219 S HN 0.628 nan 8.310 nan 0.000 0.440 220 Q N 0.728 120.209 119.800 -0.531 0.000 2.135 220 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 220 Q C 2.300 178.151 176.000 -0.249 0.000 0.981 220 Q CA 1.542 57.063 55.803 -0.470 0.000 0.856 220 Q CB -0.667 27.611 28.738 -0.767 0.000 0.902 220 Q HN 0.701 nan 8.270 nan 0.000 0.425 221 I N -0.038 120.386 120.570 -0.244 0.000 2.202 221 I HA -0.266 3.904 4.170 0.000 0.000 0.242 221 I C 1.812 177.854 176.117 -0.125 0.000 1.091 221 I CA 0.604 61.809 61.300 -0.159 0.000 1.368 221 I CB -0.279 37.618 38.000 -0.173 0.000 1.058 221 I HN 0.151 nan 8.210 nan 0.000 0.410 222 L N 0.327 121.469 121.223 -0.134 0.000 2.127 222 L HA -0.154 4.186 4.340 0.000 0.000 0.211 222 L C 1.089 177.906 176.870 -0.089 0.000 1.089 222 L CA 1.351 56.131 54.840 -0.100 0.000 0.757 222 L CB -1.211 40.789 42.059 -0.099 0.000 0.899 222 L HN 0.221 nan 8.230 nan 0.000 0.434 223 D N 0.529 120.865 120.400 -0.107 0.000 2.346 223 D HA 0.032 4.672 4.640 0.000 0.000 0.260 223 D C -1.967 174.289 176.300 -0.075 0.000 1.252 223 D CA -1.980 51.968 54.000 -0.087 0.000 0.895 223 D CB 1.206 41.947 40.800 -0.099 0.000 1.097 223 D HN 0.028 nan 8.370 nan 0.000 0.489 224 P HA 0.114 nan 4.420 nan 0.000 0.269 224 P C -0.340 176.931 177.300 -0.049 0.000 1.461 224 P CA 0.326 63.397 63.100 -0.050 0.000 0.809 224 P CB 0.345 32.022 31.700 -0.038 0.000 1.503 225 D N -2.899 117.466 120.400 -0.057 0.000 2.415 225 D HA 0.024 4.665 4.640 0.000 0.000 0.269 225 D C 0.328 176.581 176.300 -0.078 0.000 1.099 225 D CA 0.304 54.271 54.000 -0.056 0.000 0.865 225 D CB 0.118 40.893 40.800 -0.042 0.000 1.359 225 D HN -0.012 nan 8.370 nan 0.000 0.506 226 S N 2.099 117.746 115.700 -0.088 0.000 2.455 226 S HA 0.160 4.630 4.470 0.000 0.000 0.278 226 S C -1.660 172.829 174.600 -0.184 0.000 1.216 226 S CA -1.259 56.868 58.200 -0.120 0.000 1.055 226 S CB 1.416 64.571 63.200 -0.075 0.000 0.939 226 S HN -0.192 nan 8.310 nan 0.000 0.494 227 P HA -0.111 nan 4.420 nan 0.000 0.220 227 P C -0.579 176.548 177.300 -0.290 0.000 1.144 227 P CA 0.953 63.865 63.100 -0.313 0.000 0.800 227 P CB -0.067 31.398 31.700 -0.392 0.000 0.772 228 Y N 0.371 120.612 120.300 -0.099 0.000 2.650 228 Y HA 0.023 4.573 4.550 0.000 0.000 0.342 228 Y C 1.792 177.605 175.900 -0.146 0.000 1.110 228 Y CA -0.086 57.937 58.100 -0.130 0.000 1.438 228 Y CB -0.806 37.526 38.460 -0.214 0.000 1.181 228 Y HN 0.059 nan 8.280 nan 0.000 0.526 229 I N -0.371 120.204 120.570 0.008 0.000 4.082 229 I HA 0.724 4.894 4.170 0.000 0.000 0.337 229 I C 0.357 176.413 176.117 -0.101 0.000 1.352 229 I CA -0.059 61.218 61.300 -0.039 0.000 1.097 229 I CB 0.247 38.242 38.000 -0.010 0.000 1.048 229 I HN 0.445 nan 8.210 nan 0.000 0.393 230 A N 1.302 124.011 122.820 -0.184 0.000 2.586 230 A HA 0.787 5.107 4.320 0.000 0.000 0.290 230 A C -1.974 175.320 177.584 -0.484 0.000 1.086 230 A CA -0.518 51.246 52.037 -0.455 0.000 0.665 230 A CB 1.732 20.332 19.000 -0.667 0.000 1.279 230 A HN 0.249 nan 8.150 nan 0.000 0.423 231 L N 0.712 121.517 121.223 -0.697 0.000 2.595 231 L HA 0.545 4.885 4.340 0.000 0.000 0.259 231 L C -0.201 176.426 176.870 -0.405 0.000 1.033 231 L CA 0.221 54.807 54.840 -0.422 0.000 0.901 231 L CB 1.401 43.297 42.059 -0.271 0.000 1.151 231 L HN 0.777 nan 8.230 nan 0.000 0.453 232 S N 3.124 118.633 115.700 -0.318 0.000 2.531 232 S HA 0.513 4.983 4.470 0.000 0.000 0.279 232 S C -0.204 174.396 174.600 0.001 0.000 1.305 232 S CA -0.202 57.962 58.200 -0.059 0.000 1.058 232 S CB 0.009 63.323 63.200 0.190 0.000 0.899 232 S HN 0.743 nan 8.310 nan 0.000 0.493 233 C N 4.039 123.334 119.300 -0.008 0.000 2.456 233 C HA 0.771 5.231 4.460 0.000 0.000 0.325 233 C C 0.750 175.515 174.990 -0.375 0.000 1.217 233 C CA -1.180 57.729 59.018 -0.181 0.000 1.687 233 C CB 0.510 28.351 27.740 0.168 0.000 2.270 233 C HN 1.024 nan 8.230 nan 0.000 0.499 234 A N 2.004 124.261 122.820 -0.938 0.000 2.537 234 A HA 0.477 4.797 4.320 0.000 0.000 0.260 234 A C 1.306 178.710 177.584 -0.299 0.000 1.082 234 A CA 1.077 52.657 52.037 -0.763 0.000 0.765 234 A CB -0.814 17.458 19.000 -1.213 0.000 1.019 234 A HN 2.071 nan 8.150 nan 0.000 0.507 235 G N 1.089 109.805 108.800 -0.140 0.000 2.699 235 G HA2 0.285 4.245 3.960 0.000 0.000 0.198 235 G HA3 0.285 4.245 3.960 0.000 0.000 0.198 235 G C 1.225 176.159 174.900 0.056 0.000 1.033 235 G CA 0.895 46.032 45.100 0.062 0.000 0.728 235 G HN 2.468 nan 8.290 nan 0.000 0.484 236 G N 0.002 108.825 108.800 0.039 0.000 3.345 236 G HA2 -0.109 3.851 3.960 0.000 0.000 0.199 236 G HA3 -0.109 3.851 3.960 0.000 0.000 0.199 236 G C 0.024 175.010 174.900 0.143 0.000 1.057 236 G CA 0.465 45.618 45.100 0.088 0.000 0.865 236 G HN 0.999 nan 8.290 nan 0.000 0.449 237 N N 1.306 120.082 118.700 0.126 0.000 2.223 237 N HA 0.201 4.941 4.740 0.000 0.000 0.271 237 N C -0.365 175.267 175.510 0.203 0.000 1.315 237 N CA 0.577 53.718 53.050 0.152 0.000 0.835 237 N CB 0.180 38.741 38.487 0.123 0.000 1.066 237 N HN 0.425 nan 8.380 nan 0.000 0.486 238 W N 6.045 127.362 121.300 0.028 0.000 2.376 238 W HA 0.517 5.178 4.660 0.000 0.000 0.312 238 W C -1.436 175.083 176.519 0.000 0.000 1.060 238 W CA -0.647 56.702 57.345 0.005 0.000 1.221 238 W CB 0.490 29.950 29.460 0.000 0.000 1.281 238 W HN 0.325 nan 8.180 nan 0.000 0.456 239 I N 6.116 126.437 120.570 -0.416 0.000 2.389 239 I HA 0.214 4.384 4.170 0.000 0.000 0.288 239 I C 0.322 176.196 176.117 -0.404 0.000 0.999 239 I CA -0.228 60.906 61.300 -0.277 0.000 1.129 239 I CB 2.285 40.178 38.000 -0.179 0.000 1.288 239 I HN 0.254 nan 8.210 nan 0.000 0.444 240 T N 3.322 117.777 114.554 -0.165 0.000 2.910 240 T HA 0.564 4.914 4.350 0.000 0.000 0.287 240 T C 1.167 175.832 174.700 -0.057 0.000 1.050 240 T CA 0.232 62.273 62.100 -0.099 0.000 1.011 240 T CB 1.771 70.693 68.868 0.090 0.000 1.195 240 T HN 0.620 nan 8.240 nan 0.000 0.540 241 A N 1.146 123.940 122.820 -0.043 0.000 1.915 241 A HA -0.087 4.233 4.320 0.000 0.000 0.220 241 A C 1.080 178.650 177.584 -0.023 0.000 1.198 241 A CA 2.072 54.085 52.037 -0.040 0.000 0.647 241 A CB -0.708 18.275 19.000 -0.027 0.000 0.825 241 A HN 0.826 nan 8.150 nan 0.000 0.456 242 E N 0.508 120.709 120.200 0.002 0.000 2.136 242 E HA 0.319 4.669 4.350 0.000 0.000 0.246 242 E C -1.316 175.297 176.600 0.022 0.000 1.017 242 E CA -0.242 56.164 56.400 0.010 0.000 0.883 242 E CB -0.136 29.575 29.700 0.018 0.000 1.199 242 E HN 0.096 nan 8.360 nan 0.000 0.447 243 T N 4.338 118.897 114.554 0.008 0.000 2.963 243 T HA 0.054 4.404 4.350 0.000 0.000 0.328 243 T C 0.980 175.685 174.700 0.008 0.000 1.048 243 T CA -0.730 61.381 62.100 0.018 0.000 1.033 243 T CB 1.300 70.175 68.868 0.012 0.000 1.010 243 T HN 0.400 nan 8.240 nan 0.000 0.469 244 E N 3.674 123.883 120.200 0.014 0.000 2.237 244 E HA -0.257 4.093 4.350 0.000 0.000 0.249 244 E C 0.750 177.352 176.600 0.003 0.000 1.035 244 E CA 1.757 58.163 56.400 0.009 0.000 0.992 244 E CB -0.777 28.932 29.700 0.015 0.000 0.899 244 E HN 0.638 nan 8.360 nan 0.000 0.525 245 A N 1.896 124.721 122.820 0.008 0.000 2.394 245 A HA 0.482 4.802 4.320 0.000 0.000 0.333 245 A C -2.327 175.259 177.584 0.003 0.000 1.397 245 A CA -1.556 50.483 52.037 0.003 0.000 0.884 245 A CB 1.099 20.104 19.000 0.008 0.000 1.147 245 A HN 0.090 nan 8.150 nan 0.000 0.505 246 P HA 0.144 nan 4.420 nan 0.000 0.238 246 P C 0.210 177.503 177.300 -0.011 0.000 1.714 246 P CA 0.685 63.775 63.100 -0.017 0.000 0.908 246 P CB 0.431 32.105 31.700 -0.044 0.000 1.893 247 E N 0.097 120.301 120.200 0.007 0.000 2.175 247 E HA -0.036 4.314 4.350 0.000 0.000 0.195 247 E C 1.239 177.863 176.600 0.039 0.000 0.934 247 E CA 0.708 57.117 56.400 0.015 0.000 0.870 247 E CB -0.386 29.323 29.700 0.015 0.000 0.838 247 E HN 0.140 nan 8.360 nan 0.000 0.474 248 E N 0.967 121.199 120.200 0.052 0.000 2.533 248 E HA -0.050 4.300 4.350 0.000 0.000 0.203 248 E C 1.392 178.058 176.600 0.109 0.000 1.101 248 E CA 0.609 57.056 56.400 0.079 0.000 0.894 248 E CB -0.459 29.286 29.700 0.074 0.000 0.843 248 E HN 0.284 nan 8.360 nan 0.000 0.552 249 A N 0.658 123.534 122.820 0.093 0.000 1.948 249 A HA -0.150 4.170 4.320 0.000 0.000 0.220 249 A C 1.468 179.193 177.584 0.235 0.000 1.177 249 A CA 1.026 53.142 52.037 0.130 0.000 0.636 249 A CB -0.188 18.839 19.000 0.045 0.000 0.815 249 A HN 0.298 nan 8.150 nan 0.000 0.449 250 I N 0.364 121.041 120.570 0.178 0.000 3.004 250 I HA 0.088 4.258 4.170 0.000 0.000 0.328 250 I C 0.418 176.709 176.117 0.290 0.000 1.296 250 I CA -0.244 61.212 61.300 0.261 0.000 1.005 250 I CB 0.563 38.666 38.000 0.172 0.000 1.928 250 I HN 0.162 nan 8.210 nan 0.000 0.545 251 S N 1.736 117.582 115.700 0.243 0.000 2.643 251 S HA -0.072 4.398 4.470 0.000 0.000 0.329 251 S C 1.215 175.967 174.600 0.253 0.000 1.193 251 S CA -0.199 58.118 58.200 0.196 0.000 1.293 251 S CB -0.089 63.197 63.200 0.144 0.000 1.205 251 S HN 0.384 nan 8.310 nan 0.000 0.550 252 D N 3.714 124.284 120.400 0.283 0.000 2.244 252 D HA -0.174 4.466 4.640 0.000 0.000 0.197 252 D C 1.582 178.072 176.300 0.316 0.000 1.006 252 D CA 1.007 55.225 54.000 0.363 0.000 0.888 252 D CB -0.168 40.763 40.800 0.218 0.000 0.912 252 D HN 0.586 nan 8.370 nan 0.000 0.452 253 L N 0.243 121.577 121.223 0.186 0.000 2.261 253 L HA -0.084 4.256 4.340 0.000 0.000 0.216 253 L C 2.007 178.920 176.870 0.071 0.000 1.114 253 L CA 1.351 56.259 54.840 0.113 0.000 0.777 253 L CB -0.709 41.389 42.059 0.064 0.000 0.910 253 L HN 0.001 nan 8.230 nan 0.000 0.440 254 A N -0.837 122.034 122.820 0.086 0.000 1.865 254 A HA -0.249 4.071 4.320 0.000 0.000 0.217 254 A C 2.023 179.565 177.584 -0.071 0.000 1.191 254 A CA 1.811 53.827 52.037 -0.035 0.000 0.623 254 A CB -1.274 17.635 19.000 -0.152 0.000 0.826 254 A HN 0.669 nan 8.150 nan 0.000 0.444 255 W N -0.065 121.305 121.300 0.118 0.000 2.747 255 W HA -0.012 4.648 4.660 0.000 0.000 0.244 255 W C 1.921 178.466 176.519 0.043 0.000 1.270 255 W CA 1.359 58.765 57.345 0.103 0.000 1.333 255 W CB -0.111 29.420 29.460 0.120 0.000 1.139 255 W HN 0.529 nan 8.180 nan 0.000 0.662 256 K N 0.339 120.824 120.400 0.142 0.000 2.399 256 K HA 0.004 4.324 4.320 0.000 0.000 0.196 256 K C 1.644 178.216 176.600 -0.047 0.000 1.117 256 K CA 0.409 56.738 56.287 0.069 0.000 0.965 256 K CB 0.310 32.848 32.500 0.062 0.000 0.983 256 K HN -0.071 nan 8.250 nan 0.000 0.531 257 K N -0.477 119.796 120.400 -0.211 0.000 2.352 257 K HA 0.086 4.406 4.320 0.000 0.000 0.194 257 K C -0.434 175.803 176.600 -0.606 0.000 1.038 257 K CA 0.321 56.338 56.287 -0.450 0.000 1.023 257 K CB 0.532 32.622 32.500 -0.684 0.000 0.840 257 K HN 0.170 nan 8.250 nan 0.000 0.519 258 H N 0.775 119.789 119.070 -0.094 0.000 2.906 258 H HA 0.188 4.744 4.556 0.000 0.000 0.324 258 H C -0.671 174.626 175.328 -0.052 0.000 0.973 258 H CA -0.779 55.190 56.048 -0.132 0.000 1.321 258 H CB 1.288 30.927 29.762 -0.205 0.000 1.535 258 H HN -0.031 nan 8.280 nan 0.000 0.518 262 A N 1.108 123.453 122.820 -0.793 0.000 2.423 262 A HA 0.919 5.239 4.320 0.000 0.000 0.304 262 A C -1.771 175.153 177.584 -1.101 0.000 1.104 262 A CA -0.555 51.081 52.037 -0.670 0.000 0.757 262 A CB 1.631 20.304 19.000 -0.545 0.000 1.313 262 A HN 0.429 nan 8.150 nan 0.000 0.423 263 W N 1.605 122.558 121.300 -0.578 0.000 2.900 263 W HA 0.378 5.038 4.660 0.000 0.000 0.336 263 W C -1.094 175.125 176.519 -0.500 0.000 1.064 263 W CA -0.280 56.843 57.345 -0.370 0.000 1.237 263 W CB 1.618 31.110 29.460 0.053 0.000 1.391 263 W HN 0.694 nan 8.180 nan 0.000 0.468 264 H N 4.381 123.515 119.070 0.107 0.000 2.638 264 H HA 0.293 4.849 4.556 0.000 0.000 0.317 264 H C -0.195 175.164 175.328 0.051 0.000 1.006 264 H CA -0.621 55.460 56.048 0.056 0.000 1.222 264 H CB 2.233 31.951 29.762 -0.074 0.000 1.419 264 H HN 0.150 nan 8.280 nan 0.000 0.489 265 L N 5.786 127.139 121.223 0.217 0.000 2.375 265 L HA 0.242 4.582 4.340 0.000 0.000 0.276 265 L C 0.116 177.092 176.870 0.177 0.000 1.162 265 L CA -0.296 54.567 54.840 0.039 0.000 0.991 265 L CB -0.281 41.676 42.059 -0.170 0.000 1.315 265 L HN 0.445 nan 8.230 nan 0.000 0.431 266 I N 2.311 122.931 120.570 0.082 0.000 2.720 266 I HA 0.208 4.378 4.170 0.000 0.000 0.287 266 I C 0.836 177.039 176.117 0.143 0.000 1.090 266 I CA 0.038 61.407 61.300 0.115 0.000 1.384 266 I CB 1.448 39.452 38.000 0.008 0.000 1.420 266 I HN 0.476 nan 8.210 nan 0.000 0.575 267 T N 0.940 115.572 114.554 0.129 0.000 2.865 267 T HA 0.613 4.963 4.350 0.000 0.000 0.294 267 T C 0.667 175.402 174.700 0.058 0.000 1.119 267 T CA -0.213 61.923 62.100 0.059 0.000 1.007 267 T CB 1.658 70.520 68.868 -0.010 0.000 1.225 267 T HN 0.604 nan 8.240 nan 0.000 0.515 268 A N 1.660 124.497 122.820 0.028 0.000 1.859 268 A HA -0.151 4.169 4.320 0.000 0.000 0.218 268 A C 1.792 179.406 177.584 0.049 0.000 1.209 268 A CA 2.375 54.435 52.037 0.038 0.000 0.639 268 A CB -1.365 17.644 19.000 0.015 0.000 0.835 268 A HN 1.011 nan 8.150 nan 0.000 0.450 269 D N -1.083 119.342 120.400 0.042 0.000 2.352 269 D HA 0.227 4.867 4.640 0.000 0.000 0.232 269 D C 1.068 177.417 176.300 0.082 0.000 1.055 269 D CA 0.853 54.885 54.000 0.054 0.000 0.891 269 D CB -1.113 39.713 40.800 0.044 0.000 0.897 269 D HN 1.045 nan 8.370 nan 0.000 0.529 270 G N 1.089 109.948 108.800 0.098 0.000 2.273 270 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 270 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 270 G C 0.363 175.372 174.900 0.182 0.000 1.047 270 G CA -0.041 45.138 45.100 0.131 0.000 0.869 270 G HN 0.359 nan 8.290 nan 0.000 0.502 271 Q N -0.215 119.703 119.800 0.197 0.000 2.206 271 Q HA 0.334 4.674 4.340 0.000 0.000 0.265 271 Q C 1.540 177.731 176.000 0.319 0.000 0.866 271 Q CA 0.368 56.358 55.803 0.312 0.000 1.073 271 Q CB 0.510 29.382 28.738 0.223 0.000 1.165 271 Q HN 0.600 nan 8.270 nan 0.000 0.465 272 G N 0.649 109.651 108.800 0.336 0.000 2.481 272 G HA2 0.426 4.386 3.960 0.000 0.000 0.251 272 G HA3 0.426 4.386 3.960 0.000 0.000 0.251 272 G C -0.073 175.111 174.900 0.474 0.000 1.492 272 G CA -0.314 45.051 45.100 0.440 0.000 1.060 272 G HN 0.268 nan 8.290 nan 0.000 0.553 273 I N -0.714 120.113 120.570 0.428 0.000 2.534 273 I HA 0.274 4.444 4.170 0.000 0.000 0.288 273 I C -0.712 175.580 176.117 0.292 0.000 1.077 273 I CA -0.388 61.127 61.300 0.359 0.000 1.051 273 I CB 2.620 40.829 38.000 0.348 0.000 1.234 273 I HN 0.244 nan 8.210 nan 0.000 0.425 274 T N 6.778 121.435 114.554 0.171 0.000 2.794 274 T HA 0.572 4.922 4.350 0.000 0.000 0.280 274 T C -0.681 173.893 174.700 -0.211 0.000 0.987 274 T CA -0.350 61.772 62.100 0.038 0.000 0.993 274 T CB 1.495 70.458 68.868 0.159 0.000 0.939 274 T HN 0.345 nan 8.240 nan 0.000 0.449 275 L N 4.522 125.514 121.223 -0.385 0.000 2.356 275 L HA 0.804 5.144 4.340 0.000 0.000 0.277 275 L C -1.340 175.407 176.870 -0.205 0.000 0.996 275 L CA -0.633 53.928 54.840 -0.465 0.000 0.822 275 L CB 1.197 42.666 42.059 -0.982 0.000 1.256 275 L HN 0.389 nan 8.230 nan 0.000 0.413 276 V N 3.681 123.543 119.914 -0.086 0.000 2.540 276 V HA 0.375 4.495 4.120 0.000 0.000 0.302 276 V C -0.458 175.757 176.094 0.201 0.000 1.035 276 V CA -0.704 61.656 62.300 0.100 0.000 0.873 276 V CB 1.783 33.758 31.823 0.254 0.000 0.992 276 V HN 0.776 nan 8.190 nan 0.000 0.428 277 N N 3.806 122.650 118.700 0.241 0.000 2.645 277 N HA 0.274 5.014 4.740 0.000 0.000 0.233 277 N C 1.041 176.679 175.510 0.214 0.000 1.058 277 N CA -0.484 52.734 53.050 0.280 0.000 0.942 277 N CB 0.452 39.212 38.487 0.454 0.000 1.210 277 N HN 0.746 nan 8.380 nan 0.000 0.512 278 I N 0.101 120.751 120.570 0.134 0.000 3.083 278 I HA 0.200 4.370 4.170 0.000 0.000 0.273 278 I C 1.122 177.265 176.117 0.045 0.000 1.297 278 I CA 0.186 61.496 61.300 0.016 0.000 1.452 278 I CB -1.038 36.861 38.000 -0.167 0.000 1.078 278 I HN 0.464 nan 8.210 nan 0.000 0.484 279 G N 1.185 110.065 108.800 0.134 0.000 2.601 279 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 279 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 279 G C -0.432 174.523 174.900 0.091 0.000 1.294 279 G CA -0.144 45.049 45.100 0.155 0.000 0.912 279 G HN 0.282 nan 8.290 nan 0.000 0.574 280 V N 1.095 121.064 119.914 0.092 0.000 2.628 280 V HA 0.860 4.980 4.120 0.000 0.000 0.306 280 V C 0.848 176.963 176.094 0.035 0.000 1.045 280 V CA 1.025 63.365 62.300 0.066 0.000 0.905 280 V CB 0.946 32.839 31.823 0.115 0.000 0.997 280 V HN 2.770 nan 8.190 nan 0.000 0.436 281 G N 5.439 114.245 108.800 0.010 0.000 2.653 281 G HA2 0.045 4.005 3.960 0.000 0.000 0.656 281 G HA3 0.045 4.005 3.960 0.000 0.000 0.656 281 G C -2.772 172.102 174.900 -0.043 0.000 1.419 281 G CA -0.452 44.648 45.100 0.001 0.000 0.862 281 G HN 0.497 nan 8.290 nan 0.000 0.639 282 P HA 0.009 nan 4.420 nan 0.000 0.221 282 P C 2.063 179.313 177.300 -0.082 0.000 1.150 282 P CA 1.632 64.685 63.100 -0.079 0.000 0.800 282 P CB 0.211 31.872 31.700 -0.064 0.000 0.787 283 S N -0.541 115.131 115.700 -0.046 0.000 2.374 283 S HA -0.228 4.242 4.470 0.000 0.000 0.227 283 S C 1.855 176.403 174.600 -0.087 0.000 1.037 283 S CA 1.493 59.667 58.200 -0.042 0.000 1.024 283 S CB -1.244 61.950 63.200 -0.011 0.000 0.861 283 S HN 0.337 nan 8.310 nan 0.000 0.456 284 N N 0.985 119.622 118.700 -0.104 0.000 2.171 284 N HA 0.004 4.744 4.740 0.000 0.000 0.184 284 N C 2.030 177.403 175.510 -0.228 0.000 1.021 284 N CA 0.851 53.805 53.050 -0.159 0.000 0.854 284 N CB -0.205 38.209 38.487 -0.122 0.000 0.994 284 N HN 0.431 nan 8.380 nan 0.000 0.426 285 A N 1.841 124.517 122.820 -0.241 0.000 1.877 285 A HA -0.205 4.115 4.320 0.000 0.000 0.216 285 A C 2.075 179.458 177.584 -0.335 0.000 1.186 285 A CA 1.398 53.218 52.037 -0.363 0.000 0.620 285 A CB -0.508 18.290 19.000 -0.338 0.000 0.822 285 A HN 0.241 nan 8.150 nan 0.000 0.443 286 K N -0.860 119.411 120.400 -0.215 0.000 1.991 286 K HA -0.165 4.155 4.320 0.000 0.000 0.212 286 K C 2.069 178.575 176.600 -0.158 0.000 1.049 286 K CA 2.053 58.252 56.287 -0.146 0.000 0.932 286 K CB -0.548 31.905 32.500 -0.079 0.000 0.717 286 K HN 0.419 nan 8.250 nan 0.000 0.441 287 T N 1.801 116.254 114.554 -0.168 0.000 2.624 287 T HA -0.218 4.132 4.350 0.000 0.000 0.268 287 T C 1.819 176.369 174.700 -0.249 0.000 1.041 287 T CA 1.722 63.707 62.100 -0.193 0.000 1.159 287 T CB -0.319 68.429 68.868 -0.201 0.000 0.863 287 T HN 0.247 nan 8.240 nan 0.000 0.434 288 I N 0.657 121.076 120.570 -0.251 0.000 2.226 288 I HA -0.128 4.042 4.170 0.000 0.000 0.245 288 I C 2.413 178.411 176.117 -0.198 0.000 1.100 288 I CA 0.867 62.062 61.300 -0.174 0.000 1.374 288 I CB -0.524 37.338 38.000 -0.231 0.000 1.057 288 I HN 0.316 nan 8.210 nan 0.000 0.413 289 C N 0.360 119.466 119.300 -0.323 0.000 2.435 289 C HA -0.115 4.345 4.460 0.000 0.000 0.279 289 C C 2.369 177.282 174.990 -0.128 0.000 1.321 289 C CA 0.663 59.514 59.018 -0.278 0.000 1.752 289 C CB -1.233 26.342 27.740 -0.275 0.000 1.959 289 C HN 0.510 nan 8.230 nan 0.000 0.500 290 D N -0.025 120.257 120.400 -0.196 0.000 2.158 290 D HA -0.120 4.520 4.640 0.000 0.000 0.197 290 D C 1.926 177.924 176.300 -0.503 0.000 0.995 290 D CA 1.411 55.209 54.000 -0.336 0.000 0.846 290 D CB -0.326 40.272 40.800 -0.337 0.000 0.941 290 D HN 0.624 nan 8.370 nan 0.000 0.456 291 H N -0.599 118.381 119.070 -0.149 0.000 2.361 291 H HA 0.052 4.608 4.556 0.000 0.000 0.308 291 H C 2.104 177.297 175.328 -0.225 0.000 1.053 291 H CA 0.090 56.026 56.048 -0.187 0.000 1.377 291 H CB -0.693 29.015 29.762 -0.091 0.000 1.434 291 H HN 0.057 nan 8.280 nan 0.000 0.548 292 L N 1.747 122.975 121.223 0.007 0.000 2.189 292 L HA -0.093 4.247 4.340 0.000 0.000 0.214 292 L C 2.342 179.268 176.870 0.093 0.000 1.097 292 L CA 1.506 56.382 54.840 0.059 0.000 0.764 292 L CB -0.909 41.292 42.059 0.238 0.000 0.900 292 L HN 0.207 nan 8.230 nan 0.000 0.436 293 A N -0.832 121.985 122.820 -0.003 0.000 1.933 293 A HA -0.170 4.151 4.320 0.000 0.000 0.218 293 A C 2.240 179.669 177.584 -0.258 0.000 1.175 293 A CA 1.903 53.880 52.037 -0.100 0.000 0.628 293 A CB -1.234 17.418 19.000 -0.581 0.000 0.814 293 A HN 0.512 nan 8.150 nan 0.000 0.444 294 V N -2.408 117.195 119.914 -0.518 0.000 3.078 294 V HA -0.018 4.102 4.120 0.000 0.000 0.265 294 V C 1.702 177.732 176.094 -0.106 0.000 1.122 294 V CA 1.627 63.648 62.300 -0.465 0.000 1.141 294 V CB -0.769 30.758 31.823 -0.493 0.000 0.735 294 V HN 0.445 nan 8.190 nan 0.000 0.498 295 L N -0.297 120.870 121.223 -0.093 0.000 2.591 295 L HA 0.327 4.667 4.340 0.000 0.000 0.228 295 L C 0.836 177.649 176.870 -0.095 0.000 1.133 295 L CA -0.245 54.563 54.840 -0.053 0.000 0.880 295 L CB -0.213 41.770 42.059 -0.127 0.000 1.033 295 L HN 0.299 nan 8.230 nan 0.000 0.450 296 R N -1.097 119.338 120.500 -0.108 0.000 3.127 296 R HA -0.148 4.192 4.340 0.000 0.000 0.247 296 R C -2.266 173.959 176.300 -0.124 0.000 0.896 296 R CA 0.043 56.055 56.100 -0.147 0.000 0.624 296 R CB -2.167 27.943 30.300 -0.317 0.000 1.154 296 R HN 0.242 nan 8.270 nan 0.000 0.474 297 P HA 0.048 nan 4.420 nan 0.000 0.272 297 P C 0.666 177.862 177.300 -0.173 0.000 1.254 297 P CA -0.271 62.763 63.100 -0.111 0.000 0.795 297 P CB 0.539 32.225 31.700 -0.022 0.000 1.022 298 D N -1.160 119.080 120.400 -0.266 0.000 2.355 298 D HA 0.154 4.794 4.640 0.000 0.000 0.206 298 D C -0.073 176.064 176.300 -0.272 0.000 1.010 298 D CA 0.761 54.636 54.000 -0.209 0.000 0.875 298 D CB 0.716 41.273 40.800 -0.406 0.000 0.966 298 D HN 0.062 nan 8.370 nan 0.000 0.512 299 V N 0.751 120.510 119.914 -0.257 0.000 2.946 299 V HA 0.357 4.477 4.120 0.000 0.000 0.258 299 V C -2.196 173.902 176.094 0.007 0.000 1.726 299 V CA -0.927 61.269 62.300 -0.175 0.000 0.940 299 V CB 1.217 33.008 31.823 -0.053 0.000 1.309 299 V HN 0.129 nan 8.190 nan 0.000 0.458 300 W N 6.757 128.091 121.300 0.057 0.000 2.785 300 W HA 0.905 5.565 4.660 0.000 0.000 0.333 300 W C -1.891 174.682 176.519 0.091 0.000 1.062 300 W CA -1.438 55.901 57.345 -0.009 0.000 1.233 300 W CB 0.819 30.269 29.460 -0.017 0.000 1.413 300 W HN 0.510 nan 8.180 nan 0.000 0.489 304 G N 3.908 112.651 108.800 -0.095 0.000 2.749 304 G HA2 0.664 4.624 3.960 0.000 0.000 0.300 304 G HA3 0.664 4.624 3.960 0.000 0.000 0.300 304 G C -1.010 174.065 174.900 0.292 0.000 1.352 304 G CA -0.564 44.517 45.100 -0.031 0.000 0.789 304 G HN 0.644 nan 8.290 nan 0.000 0.509 305 H N -2.302 116.954 119.070 0.310 0.000 2.509 305 H HA 0.789 5.345 4.556 0.000 0.000 0.359 305 H C 0.512 175.850 175.328 0.016 0.000 1.253 305 H CA -0.660 55.451 56.048 0.104 0.000 1.373 305 H CB 1.250 30.914 29.762 -0.164 0.000 1.555 305 H HN 1.090 nan 8.280 nan 0.000 0.586 306 C N -0.636 118.753 119.300 0.148 0.000 3.249 306 C HA 0.832 5.292 4.460 0.000 0.000 0.350 306 C C 0.187 175.218 174.990 0.068 0.000 1.431 306 C CA -0.467 58.617 59.018 0.111 0.000 1.209 306 C CB 0.944 28.706 27.740 0.037 0.000 1.546 306 C HN 1.270 nan 8.230 nan 0.000 0.450 307 G N 0.203 109.050 108.800 0.078 0.000 2.343 307 G HA2 0.621 4.581 3.960 0.000 0.000 0.319 307 G HA3 0.621 4.581 3.960 0.000 0.000 0.319 307 G C 0.129 175.059 174.900 0.050 0.000 1.126 307 G CA 0.110 45.264 45.100 0.090 0.000 0.889 307 G HN 1.629 nan 8.290 nan 0.000 0.457 308 G N 0.833 109.657 108.800 0.040 0.000 2.333 308 G HA2 0.420 4.380 3.960 0.000 0.000 0.290 308 G HA3 0.420 4.380 3.960 0.000 0.000 0.290 308 G C 0.733 175.686 174.900 0.088 0.000 1.150 308 G CA -0.562 44.551 45.100 0.022 0.000 0.895 308 G HN 0.566 nan 8.290 nan 0.000 0.444 309 L N 1.855 123.123 121.223 0.075 0.000 2.554 309 L HA 0.263 4.603 4.340 0.000 0.000 0.225 309 L C 0.898 177.887 176.870 0.199 0.000 1.104 309 L CA -0.047 54.883 54.840 0.150 0.000 0.866 309 L CB -0.116 42.004 42.059 0.101 0.000 1.047 309 L HN 0.237 nan 8.230 nan 0.000 0.468 310 R N 0.946 121.502 120.500 0.093 0.000 2.312 310 R HA 0.104 4.444 4.340 0.000 0.000 0.311 310 R C 0.989 177.231 176.300 -0.097 0.000 1.004 310 R CA -0.302 55.830 56.100 0.054 0.000 0.902 310 R CB 1.391 31.691 30.300 0.001 0.000 1.073 310 R HN 0.082 nan 8.270 nan 0.000 0.457 311 E N 1.393 121.511 120.200 -0.137 0.000 2.160 311 E HA -0.190 4.160 4.350 0.000 0.000 0.195 311 E C 0.888 177.318 176.600 -0.284 0.000 0.991 311 E CA 2.014 58.128 56.400 -0.477 0.000 0.810 311 E CB -0.211 29.381 29.700 -0.180 0.000 0.742 311 E HN 0.516 nan 8.360 nan 0.000 0.466 312 S N -0.620 114.994 115.700 -0.144 0.000 2.537 312 S HA -0.143 4.327 4.470 0.000 0.000 0.240 312 S C 0.814 175.340 174.600 -0.122 0.000 0.981 312 S CA 0.242 58.375 58.200 -0.111 0.000 0.948 312 S CB -0.421 62.739 63.200 -0.066 0.000 0.759 312 S HN 0.333 nan 8.310 nan 0.000 0.531 313 Q N 0.936 120.649 119.800 -0.144 0.000 2.293 313 Q HA 0.672 5.012 4.340 0.000 0.000 0.251 313 Q C -0.517 175.391 176.000 -0.155 0.000 0.930 313 Q CA -0.259 55.466 55.803 -0.130 0.000 0.893 313 Q CB 1.393 30.067 28.738 -0.107 0.000 1.215 313 Q HN 0.502 nan 8.270 nan 0.000 0.425 314 A N 2.893 125.625 122.820 -0.147 0.000 2.365 314 A HA 0.505 4.825 4.320 0.000 0.000 0.318 314 A C -0.429 177.063 177.584 -0.153 0.000 1.091 314 A CA -0.798 51.140 52.037 -0.165 0.000 0.763 314 A CB 0.725 19.618 19.000 -0.177 0.000 1.248 314 A HN 0.787 nan 8.150 nan 0.000 0.442 315 I N 1.676 122.161 120.570 -0.142 0.000 2.826 315 I HA 0.174 4.345 4.170 0.000 0.000 0.295 315 I C 1.493 177.573 176.117 -0.061 0.000 1.213 315 I CA 2.100 63.352 61.300 -0.080 0.000 1.436 315 I CB 0.268 38.257 38.000 -0.019 0.000 1.348 315 I HN 1.131 nan 8.210 nan 0.000 0.570 316 G N 4.025 112.793 108.800 -0.054 0.000 2.218 316 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 316 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 316 G C 0.066 174.718 174.900 -0.413 0.000 0.994 316 G CA -0.417 44.620 45.100 -0.105 0.000 0.637 316 G HN 0.570 nan 8.290 nan 0.000 0.505 317 D N -0.060 120.129 120.400 -0.351 0.000 2.363 317 D HA 0.541 5.181 4.640 0.000 0.000 0.240 317 D C 0.210 176.176 176.300 -0.557 0.000 1.236 317 D CA 0.371 54.115 54.000 -0.427 0.000 0.927 317 D CB 0.312 40.986 40.800 -0.209 0.000 1.150 317 D HN 0.202 nan 8.370 nan 0.000 0.458 318 Y N -0.966 119.295 120.300 -0.064 0.000 2.528 318 Y HA 0.527 5.077 4.550 0.000 0.000 0.335 318 Y C 0.126 175.996 175.900 -0.049 0.000 1.093 318 Y CA -0.961 57.092 58.100 -0.078 0.000 1.134 318 Y CB 1.455 39.871 38.460 -0.073 0.000 1.253 318 Y HN -0.087 nan 8.280 nan 0.000 0.478 319 V N 3.364 123.368 119.914 0.150 0.000 2.569 319 V HA 0.309 4.429 4.120 0.000 0.000 0.301 319 V C -1.302 174.842 176.094 0.084 0.000 1.044 319 V CA -0.739 61.602 62.300 0.069 0.000 0.874 319 V CB 1.902 33.740 31.823 0.026 0.000 1.002 319 V HN 0.516 nan 8.190 nan 0.000 0.424 320 L N 5.269 126.525 121.223 0.056 0.000 2.277 320 L HA 0.836 5.176 4.340 0.000 0.000 0.284 320 L C 0.598 177.474 176.870 0.009 0.000 1.028 320 L CA -0.118 54.763 54.840 0.068 0.000 0.835 320 L CB 0.878 43.002 42.059 0.108 0.000 1.215 320 L HN 0.779 nan 8.230 nan 0.000 0.425 321 A N 3.829 126.654 122.820 0.008 0.000 2.488 321 A HA 0.320 4.640 4.320 0.000 0.000 0.249 321 A C 0.498 178.050 177.584 -0.053 0.000 1.083 321 A CA 0.337 52.309 52.037 -0.109 0.000 0.768 321 A CB -0.209 18.654 19.000 -0.229 0.000 1.017 321 A HN 0.956 nan 8.150 nan 0.000 0.496 322 H N 0.409 119.340 119.070 -0.232 0.000 2.923 322 H HA 0.622 5.178 4.556 0.000 0.000 0.268 322 H C -0.247 174.961 175.328 -0.200 0.000 1.148 322 H CA 0.078 56.033 56.048 -0.154 0.000 1.146 322 H CB -0.478 29.231 29.762 -0.087 0.000 1.607 322 H HN 1.114 nan 8.280 nan 0.000 0.566 323 A N -0.003 122.640 122.820 -0.295 0.000 2.522 323 A HA 0.571 4.891 4.320 0.000 0.000 0.291 323 A C -2.287 174.967 177.584 -0.550 0.000 1.039 323 A CA -0.850 50.971 52.037 -0.359 0.000 0.643 323 A CB 0.629 19.428 19.000 -0.335 0.000 1.310 323 A HN 0.157 nan 8.150 nan 0.000 0.436 324 Y N -0.662 119.613 120.300 -0.042 0.000 2.457 324 Y HA 0.598 5.148 4.550 0.000 0.000 0.343 324 Y C -0.447 175.397 175.900 -0.094 0.000 0.994 324 Y CA -0.672 57.389 58.100 -0.065 0.000 1.031 324 Y CB 2.145 40.562 38.460 -0.072 0.000 1.246 324 Y HN 0.627 nan 8.280 nan 0.000 0.449 325 L N 4.160 125.395 121.223 0.021 0.000 2.259 325 L HA 0.499 4.839 4.340 0.000 0.000 0.288 325 L C -0.212 176.630 176.870 -0.046 0.000 1.051 325 L CA -0.605 54.212 54.840 -0.039 0.000 0.824 325 L CB 0.360 42.353 42.059 -0.109 0.000 1.206 325 L HN 0.540 nan 8.230 nan 0.000 0.429 326 R N 3.489 123.960 120.500 -0.047 0.000 2.878 326 R HA 0.127 4.467 4.340 0.000 0.000 0.239 326 R C -0.410 175.800 176.300 -0.149 0.000 1.515 326 R CA 0.040 56.083 56.100 -0.095 0.000 1.210 326 R CB -0.161 30.080 30.300 -0.098 0.000 1.209 326 R HN 0.545 nan 8.270 nan 0.000 0.610 327 D N 0.913 121.198 120.400 -0.191 0.000 2.587 327 D HA -0.038 4.602 4.640 0.000 0.000 0.233 327 D C 0.370 176.344 176.300 -0.543 0.000 1.213 327 D CA 0.249 54.055 54.000 -0.324 0.000 0.827 327 D CB 0.563 41.275 40.800 -0.147 0.000 1.006 327 D HN 0.466 nan 8.370 nan 0.000 0.490 328 D N -1.221 118.936 120.400 -0.403 0.000 2.346 328 D HA -0.121 4.519 4.640 0.000 0.000 0.206 328 D C 0.994 177.157 176.300 -0.228 0.000 1.001 328 D CA 0.397 54.225 54.000 -0.286 0.000 0.871 328 D CB -0.073 40.626 40.800 -0.167 0.000 0.943 328 D HN 0.088 nan 8.370 nan 0.000 0.518 329 H N -0.709 118.352 119.070 -0.016 0.000 5.117 329 H HA -0.224 4.332 4.556 0.000 0.000 0.093 329 H C 1.830 177.148 175.328 -0.017 0.000 0.582 329 H CA 1.467 57.509 56.048 -0.010 0.000 1.162 329 H CB -1.603 28.161 29.762 0.003 0.000 0.636 329 H HN 0.277 nan 8.280 nan 0.000 0.609 330 V N 1.448 121.408 119.914 0.076 0.000 2.660 330 V HA -0.163 3.957 4.120 0.000 0.000 0.257 330 V C 2.058 178.158 176.094 0.010 0.000 1.088 330 V CA 2.287 64.608 62.300 0.035 0.000 1.106 330 V CB -0.372 31.451 31.823 -0.000 0.000 0.686 330 V HN 0.365 nan 8.190 nan 0.000 0.481 331 L N -0.976 120.241 121.223 -0.011 0.000 2.906 331 L HA 0.242 4.582 4.340 0.000 0.000 0.255 331 L C 1.464 178.325 176.870 -0.014 0.000 1.166 331 L CA -0.080 54.747 54.840 -0.022 0.000 0.977 331 L CB 0.211 42.234 42.059 -0.060 0.000 1.313 331 L HN 0.199 nan 8.230 nan 0.000 0.549 332 D N 1.237 121.643 120.400 0.010 0.000 2.149 332 D HA -0.181 4.459 4.640 0.000 0.000 0.198 332 D C 2.196 178.505 176.300 0.014 0.000 0.990 332 D CA 1.436 55.446 54.000 0.017 0.000 0.839 332 D CB 0.186 41.018 40.800 0.053 0.000 0.948 332 D HN 0.346 nan 8.370 nan 0.000 0.460 333 A N 0.469 123.300 122.820 0.017 0.000 1.845 333 A HA -0.142 4.178 4.320 0.000 0.000 0.215 333 A C 2.396 179.987 177.584 0.012 0.000 1.195 333 A CA 2.248 54.294 52.037 0.016 0.000 0.616 333 A CB -0.991 18.021 19.000 0.019 0.000 0.832 333 A HN 0.231 nan 8.150 nan 0.000 0.443 334 V N -3.750 116.170 119.914 0.010 0.000 2.970 334 V HA 0.247 4.367 4.120 0.000 0.000 0.260 334 V C 0.720 176.816 176.094 0.003 0.000 1.100 334 V CA 1.247 63.552 62.300 0.008 0.000 1.122 334 V CB -0.401 31.426 31.823 0.007 0.000 0.721 334 V HN 0.388 nan 8.190 nan 0.000 0.483 335 L N 1.436 122.655 121.223 -0.006 0.000 2.534 335 L HA 0.654 4.994 4.340 0.000 0.000 0.259 335 L C -2.899 173.958 176.870 -0.022 0.000 1.108 335 L CA -1.839 52.995 54.840 -0.010 0.000 0.905 335 L CB 1.371 43.410 42.059 -0.032 0.000 1.138 335 L HN -0.011 nan 8.230 nan 0.000 0.475 336 P HA 0.073 nan 4.420 nan 0.000 0.263 336 P C -2.052 175.235 177.300 -0.023 0.000 1.175 336 P CA -0.565 62.530 63.100 -0.007 0.000 0.761 336 P CB 0.223 31.924 31.700 0.002 0.000 0.794 337 P HA -0.194 nan 4.420 nan 0.000 0.222 337 P C 0.754 178.037 177.300 -0.028 0.000 1.142 337 P CA 1.412 64.496 63.100 -0.027 0.000 0.788 337 P CB -0.185 31.511 31.700 -0.006 0.000 0.767 338 D N -1.874 118.515 120.400 -0.018 0.000 2.340 338 D HA -0.036 4.604 4.640 0.000 0.000 0.220 338 D C 0.424 176.712 176.300 -0.021 0.000 1.039 338 D CA 0.183 54.174 54.000 -0.015 0.000 0.866 338 D CB -0.161 40.637 40.800 -0.004 0.000 0.913 338 D HN 0.076 nan 8.370 nan 0.000 0.523 339 I N 3.377 123.926 120.570 -0.035 0.000 2.416 339 I HA 0.162 4.332 4.170 0.000 0.000 0.288 339 I C -2.002 174.055 176.117 -0.100 0.000 1.051 339 I CA -2.695 58.580 61.300 -0.042 0.000 1.375 339 I CB 0.433 38.411 38.000 -0.037 0.000 1.407 339 I HN -0.123 nan 8.210 nan 0.000 0.516 340 P HA 0.229 nan 4.420 nan 0.000 0.276 340 P C -0.707 176.476 177.300 -0.196 0.000 1.264 340 P CA -0.265 62.782 63.100 -0.088 0.000 0.769 340 P CB 0.941 32.630 31.700 -0.019 0.000 0.840 341 I N 6.621 127.061 120.570 -0.218 0.000 2.306 341 I HA 0.255 4.425 4.170 0.000 0.000 0.288 341 I C -1.238 174.911 176.117 0.052 0.000 1.036 341 I CA -2.554 58.585 61.300 -0.268 0.000 1.221 341 I CB 0.482 38.327 38.000 -0.258 0.000 1.385 341 I HN 0.264 nan 8.210 nan 0.000 0.472 342 P HA 0.328 nan 4.420 nan 0.000 0.282 342 P C -0.385 177.058 177.300 0.237 0.000 1.287 342 P CA -0.403 62.794 63.100 0.162 0.000 0.792 342 P CB 1.068 32.856 31.700 0.147 0.000 1.163 343 S N -0.105 115.663 115.700 0.113 0.000 2.585 343 S HA 0.389 4.859 4.470 0.000 0.000 0.277 343 S C 0.264 174.845 174.600 -0.031 0.000 1.241 343 S CA -0.544 57.702 58.200 0.076 0.000 1.041 343 S CB 0.243 63.469 63.200 0.043 0.000 0.987 343 S HN 0.228 nan 8.310 nan 0.000 0.512 344 I N 3.127 123.607 120.570 -0.150 0.000 2.287 344 I HA 0.218 4.388 4.170 0.000 0.000 0.290 344 I C 1.439 177.499 176.117 -0.094 0.000 1.069 344 I CA -0.645 60.548 61.300 -0.178 0.000 1.237 344 I CB -0.407 37.389 38.000 -0.340 0.000 1.418 344 I HN 0.805 nan 8.210 nan 0.000 0.481 345 A N 6.204 128.989 122.820 -0.058 0.000 1.909 345 A HA -0.264 4.056 4.320 0.000 0.000 0.221 345 A C 1.991 179.555 177.584 -0.034 0.000 1.223 345 A CA 2.129 54.142 52.037 -0.039 0.000 0.658 345 A CB -0.412 18.569 19.000 -0.032 0.000 0.831 345 A HN 0.675 nan 8.150 nan 0.000 0.462 346 E N -0.451 119.725 120.200 -0.041 0.000 2.085 346 E HA -0.123 4.227 4.350 0.000 0.000 0.194 346 E C 1.922 178.512 176.600 -0.017 0.000 0.994 346 E CA 1.398 57.782 56.400 -0.025 0.000 0.801 346 E CB -0.610 29.071 29.700 -0.031 0.000 0.743 346 E HN 0.418 nan 8.360 nan 0.000 0.453 347 V N 1.133 121.022 119.914 -0.042 0.000 2.515 347 V HA -0.220 3.900 4.120 0.000 0.000 0.250 347 V C 2.199 178.305 176.094 0.020 0.000 1.058 347 V CA 1.426 63.716 62.300 -0.017 0.000 1.064 347 V CB -0.510 31.279 31.823 -0.056 0.000 0.675 347 V HN 0.227 nan 8.190 nan 0.000 0.461 348 Q N 0.362 120.170 119.800 0.012 0.000 2.050 348 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 348 Q C 2.459 178.500 176.000 0.069 0.000 0.980 348 Q CA 1.629 57.457 55.803 0.043 0.000 0.840 348 Q CB -0.366 28.381 28.738 0.016 0.000 0.898 348 Q HN 0.621 nan 8.270 nan 0.000 0.424 349 R N 0.525 121.048 120.500 0.038 0.000 2.080 349 R HA -0.137 4.203 4.340 0.000 0.000 0.236 349 R C 2.380 178.743 176.300 0.105 0.000 1.137 349 R CA 1.388 57.527 56.100 0.064 0.000 0.943 349 R CB -0.643 29.674 30.300 0.029 0.000 0.846 349 R HN 0.252 nan 8.270 nan 0.000 0.431 350 A N 1.518 124.379 122.820 0.068 0.000 1.873 350 A HA -0.202 4.118 4.320 0.000 0.000 0.218 350 A C 2.115 179.739 177.584 0.066 0.000 1.193 350 A CA 1.401 53.474 52.037 0.059 0.000 0.629 350 A CB -0.621 18.407 19.000 0.046 0.000 0.826 350 A HN 0.119 nan 8.150 nan 0.000 0.447 351 L N -1.958 119.311 121.223 0.077 0.000 2.042 351 L HA -0.178 4.162 4.340 0.000 0.000 0.210 351 L C 2.351 179.270 176.870 0.081 0.000 1.076 351 L CA 2.012 56.894 54.840 0.069 0.000 0.749 351 L CB -1.687 40.426 42.059 0.090 0.000 0.893 351 L HN 0.597 nan 8.230 nan 0.000 0.432 352 Y N 1.031 121.330 120.300 -0.002 0.000 2.070 352 Y HA -0.278 4.272 4.550 0.000 0.000 0.279 352 Y C 2.534 178.430 175.900 -0.008 0.000 1.134 352 Y CA 2.025 60.123 58.100 -0.003 0.000 1.113 352 Y CB -0.251 38.211 38.460 0.003 0.000 0.981 352 Y HN 0.282 nan 8.280 nan 0.000 0.487 353 D N -0.059 120.432 120.400 0.153 0.000 2.123 353 D HA -0.223 4.417 4.640 0.000 0.000 0.196 353 D C 2.244 178.527 176.300 -0.027 0.000 0.992 353 D CA 1.493 55.525 54.000 0.053 0.000 0.833 353 D CB -0.735 40.114 40.800 0.082 0.000 0.954 353 D HN 0.478 nan 8.370 nan 0.000 0.455 354 A N 0.387 123.193 122.820 -0.022 0.000 1.940 354 A HA -0.183 4.137 4.320 0.000 0.000 0.219 354 A C 2.366 179.889 177.584 -0.101 0.000 1.176 354 A CA 2.145 54.151 52.037 -0.051 0.000 0.631 354 A CB -0.840 18.133 19.000 -0.045 0.000 0.814 354 A HN 0.242 nan 8.150 nan 0.000 0.446 355 T N -0.522 113.942 114.554 -0.150 0.000 2.904 355 T HA -0.071 4.279 4.350 0.000 0.000 0.267 355 T C 1.923 176.523 174.700 -0.167 0.000 1.059 355 T CA 1.481 63.458 62.100 -0.205 0.000 1.137 355 T CB -0.095 68.621 68.868 -0.253 0.000 0.879 355 T HN 0.519 nan 8.240 nan 0.000 0.467 356 K N 0.676 120.963 120.400 -0.188 0.000 2.002 356 K HA 0.019 4.339 4.320 0.000 0.000 0.209 356 K C 2.195 178.754 176.600 -0.069 0.000 1.048 356 K CA 1.100 57.303 56.287 -0.140 0.000 0.930 356 K CB -0.300 32.127 32.500 -0.123 0.000 0.714 356 K HN 0.279 nan 8.250 nan 0.000 0.438 357 L N 0.337 121.529 121.223 -0.053 0.000 1.988 357 L HA -0.176 4.164 4.340 0.000 0.000 0.207 357 L C 2.371 179.226 176.870 -0.024 0.000 1.071 357 L CA 0.984 55.808 54.840 -0.027 0.000 0.744 357 L CB -0.736 41.312 42.059 -0.017 0.000 0.893 357 L HN -0.018 nan 8.230 nan 0.000 0.433 358 V N 0.044 119.936 119.914 -0.038 0.000 2.490 358 V HA -0.233 3.887 4.120 0.000 0.000 0.250 358 V C 2.548 178.639 176.094 -0.005 0.000 1.061 358 V CA 1.994 64.278 62.300 -0.028 0.000 1.064 358 V CB -0.635 31.155 31.823 -0.055 0.000 0.670 358 V HN 0.639 nan 8.190 nan 0.000 0.461 359 S N -0.634 115.062 115.700 -0.007 0.000 2.593 359 S HA 0.269 4.739 4.470 0.000 0.000 0.217 359 S C 1.719 176.333 174.600 0.023 0.000 0.966 359 S CA 0.975 59.198 58.200 0.038 0.000 0.914 359 S CB 0.371 63.613 63.200 0.069 0.000 0.776 359 S HN 1.008 nan 8.310 nan 0.000 0.523 360 G N 2.381 111.185 108.800 0.006 0.000 3.078 360 G HA2 -0.323 3.637 3.960 0.000 0.000 0.227 360 G HA3 -0.323 3.637 3.960 0.000 0.000 0.227 360 G C 0.215 175.114 174.900 -0.001 0.000 1.306 360 G CA 0.049 45.153 45.100 0.006 0.000 0.841 360 G HN 0.580 nan 8.290 nan 0.000 0.530 361 R N 2.508 123.007 120.500 -0.002 0.000 2.770 361 R HA 0.171 4.511 4.340 0.000 0.000 0.361 361 R C -2.096 174.191 176.300 -0.023 0.000 0.860 361 R CA 0.189 56.284 56.100 -0.009 0.000 1.071 361 R CB -0.312 29.982 30.300 -0.009 0.000 0.907 361 R HN 0.505 nan 8.270 nan 0.000 0.403 362 P HA 0.298 nan 4.420 nan 0.000 0.284 362 P C 0.601 177.903 177.300 0.003 0.000 1.287 362 P CA -0.039 63.056 63.100 -0.009 0.000 0.824 362 P CB 1.239 32.941 31.700 0.002 0.000 1.180 363 G N 1.411 110.224 108.800 0.021 0.000 2.596 363 G HA2 -0.279 3.681 3.960 0.000 0.000 0.304 363 G HA3 -0.279 3.681 3.960 0.000 0.000 0.304 363 G C 0.673 175.609 174.900 0.061 0.000 1.189 363 G CA 0.805 45.932 45.100 0.045 0.000 0.986 363 G HN 0.690 nan 8.290 nan 0.000 0.548 364 E N 1.511 121.742 120.200 0.051 0.000 2.481 364 E HA 0.160 4.510 4.350 0.000 0.000 0.198 364 E C 1.731 178.350 176.600 0.032 0.000 1.027 364 E CA 1.127 57.563 56.400 0.060 0.000 0.900 364 E CB 0.252 29.984 29.700 0.053 0.000 0.993 364 E HN 0.789 nan 8.360 nan 0.000 0.482 365 E N 1.419 121.627 120.200 0.015 0.000 2.150 365 E HA -0.133 4.217 4.350 0.000 0.000 0.193 365 E C 1.997 178.593 176.600 -0.007 0.000 0.985 365 E CA 1.530 57.932 56.400 0.004 0.000 0.814 365 E CB 0.055 29.755 29.700 0.001 0.000 0.752 365 E HN 0.187 nan 8.360 nan 0.000 0.466 366 V N 0.005 119.903 119.914 -0.028 0.000 2.380 366 V HA -0.275 3.845 4.120 0.000 0.000 0.251 366 V C 1.919 177.996 176.094 -0.029 0.000 1.063 366 V CA 1.846 64.109 62.300 -0.061 0.000 1.055 366 V CB -0.718 30.989 31.823 -0.193 0.000 0.657 366 V HN 0.144 nan 8.190 nan 0.000 0.455 367 K N 0.199 120.601 120.400 0.004 0.000 2.442 367 K HA -0.171 4.149 4.320 0.000 0.000 0.199 367 K C 2.113 178.715 176.600 0.003 0.000 1.044 367 K CA 1.570 57.871 56.287 0.023 0.000 0.941 367 K CB -0.203 32.323 32.500 0.043 0.000 0.759 367 K HN 0.671 nan 8.250 nan 0.000 0.472 368 Q N -0.444 119.353 119.800 -0.005 0.000 2.424 368 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 368 Q C 1.683 177.667 176.000 -0.027 0.000 0.933 368 Q CA 0.569 56.362 55.803 -0.017 0.000 0.929 368 Q CB 0.334 29.063 28.738 -0.016 0.000 1.037 368 Q HN 0.039 nan 8.270 nan 0.000 0.511 369 R N -0.427 120.065 120.500 -0.013 0.000 2.453 369 R HA 0.207 4.547 4.340 0.000 0.000 0.233 369 R C -0.808 175.505 176.300 0.021 0.000 0.895 369 R CA 0.086 56.176 56.100 -0.016 0.000 1.028 369 R CB 0.739 31.055 30.300 0.025 0.000 1.255 369 R HN 0.052 nan 8.270 nan 0.000 0.571 370 L N 1.047 122.293 121.223 0.038 0.000 2.381 370 L HA 0.627 4.967 4.340 0.000 0.000 0.274 370 L C -1.451 175.443 176.870 0.039 0.000 0.988 370 L CA -0.817 54.064 54.840 0.068 0.000 0.824 370 L CB 1.664 43.748 42.059 0.041 0.000 1.263 370 L HN -0.026 nan 8.230 nan 0.000 0.410 371 R N 2.570 123.087 120.500 0.028 0.000 2.437 371 R HA 0.672 5.012 4.340 0.000 0.000 0.310 371 R C -1.284 175.001 176.300 -0.025 0.000 0.955 371 R CA -0.188 55.908 56.100 -0.006 0.000 0.851 371 R CB 1.491 31.770 30.300 -0.034 0.000 1.161 371 R HN 0.720 nan 8.270 nan 0.000 0.446 372 T N 3.024 117.544 114.554 -0.057 0.000 2.744 372 T HA 0.745 5.095 4.350 0.000 0.000 0.291 372 T C -0.216 174.245 174.700 -0.398 0.000 0.957 372 T CA 0.043 62.051 62.100 -0.153 0.000 1.002 372 T CB 1.341 70.147 68.868 -0.103 0.000 0.919 372 T HN 0.772 nan 8.240 nan 0.000 0.468 373 G N 1.787 110.284 108.800 -0.505 0.000 2.561 373 G HA2 0.505 4.465 3.960 0.000 0.000 0.310 373 G HA3 0.505 4.465 3.960 0.000 0.000 0.310 373 G C -0.978 173.779 174.900 -0.239 0.000 1.292 373 G CA -0.703 44.015 45.100 -0.637 0.000 0.811 373 G HN 0.511 nan 8.290 nan 0.000 0.482 374 T N 0.380 114.933 114.554 -0.003 0.000 2.869 374 T HA 0.514 4.864 4.350 0.000 0.000 0.295 374 T C -0.020 174.607 174.700 -0.122 0.000 0.987 374 T CA -0.010 62.093 62.100 0.006 0.000 1.109 374 T CB 1.274 70.153 68.868 0.018 0.000 0.932 374 T HN 0.465 nan 8.240 nan 0.000 0.518 375 V N 4.137 123.949 119.914 -0.171 0.000 2.513 375 V HA 0.429 4.549 4.120 0.000 0.000 0.299 375 V C -0.027 175.994 176.094 -0.121 0.000 1.035 375 V CA -0.820 61.397 62.300 -0.139 0.000 0.889 375 V CB 1.947 33.730 31.823 -0.066 0.000 0.988 375 V HN 0.668 nan 8.190 nan 0.000 0.440 376 V N 3.332 123.107 119.914 -0.231 0.000 2.427 376 V HA 0.470 4.590 4.120 0.000 0.000 0.286 376 V C 0.301 176.282 176.094 -0.188 0.000 1.034 376 V CA -0.209 61.926 62.300 -0.275 0.000 0.893 376 V CB 1.613 33.086 31.823 -0.583 0.000 0.982 376 V HN 0.953 nan 8.190 nan 0.000 0.452 377 T N 3.481 117.963 114.554 -0.119 0.000 2.797 377 T HA 0.590 4.940 4.350 0.000 0.000 0.279 377 T C -0.137 174.488 174.700 -0.125 0.000 0.991 377 T CA -0.269 61.770 62.100 -0.101 0.000 0.979 377 T CB 1.622 70.441 68.868 -0.082 0.000 0.943 377 T HN 0.851 nan 8.240 nan 0.000 0.444 378 T N 0.626 115.125 114.554 -0.093 0.000 2.896 378 T HA 0.426 4.776 4.350 0.000 0.000 0.297 378 T C -0.282 174.418 174.700 0.001 0.000 1.108 378 T CA -0.798 61.264 62.100 -0.062 0.000 1.004 378 T CB 1.447 70.312 68.868 -0.005 0.000 1.159 378 T HN 0.599 nan 8.240 nan 0.000 0.499 379 D N 0.900 121.319 120.400 0.031 0.000 2.369 379 D HA 0.146 4.786 4.640 0.000 0.000 0.211 379 D C 0.040 176.422 176.300 0.137 0.000 1.077 379 D CA -0.126 53.925 54.000 0.085 0.000 0.842 379 D CB 0.187 41.058 40.800 0.118 0.000 0.947 379 D HN 0.404 nan 8.370 nan 0.000 0.509 380 D N 0.847 121.354 120.400 0.178 0.000 2.467 380 D HA 0.145 4.785 4.640 0.000 0.000 0.220 380 D C 1.220 177.687 176.300 0.278 0.000 1.103 380 D CA -0.550 53.575 54.000 0.209 0.000 0.886 380 D CB 1.027 41.968 40.800 0.235 0.000 1.025 380 D HN -0.052 nan 8.370 nan 0.000 0.514 381 R N 3.072 123.697 120.500 0.207 0.000 2.120 381 R HA -0.014 4.326 4.340 0.000 0.000 0.234 381 R C 0.223 176.604 176.300 0.136 0.000 1.123 381 R CA 1.018 57.250 56.100 0.220 0.000 0.975 381 R CB 0.093 30.472 30.300 0.132 0.000 0.866 381 R HN 0.222 nan 8.270 nan 0.000 0.446 382 N N 1.496 120.228 118.700 0.052 0.000 2.802 382 N HA -0.029 4.711 4.740 0.000 0.000 0.288 382 N C 0.291 175.737 175.510 -0.107 0.000 1.268 382 N CA 0.073 53.063 53.050 -0.100 0.000 1.035 382 N CB 0.001 38.451 38.487 -0.062 0.000 1.353 382 N HN 0.463 nan 8.380 nan 0.000 0.522 383 W N 0.535 121.872 121.300 0.061 0.000 2.392 383 W HA -0.062 4.598 4.660 -0.000 0.000 0.279 383 W C 0.477 177.031 176.519 0.057 0.000 1.225 383 W CA 0.267 57.657 57.345 0.074 0.000 1.233 383 W CB -0.525 29.010 29.460 0.125 0.000 1.122 383 W HN 0.068 nan 8.180 nan 0.000 0.561 384 E N 1.660 121.252 120.200 -1.013 0.000 2.160 384 E HA -0.173 4.177 4.350 0.000 0.000 0.195 384 E C 2.194 178.631 176.600 -0.272 0.000 0.991 384 E CA 1.745 57.637 56.400 -0.847 0.000 0.810 384 E CB -0.828 28.319 29.700 -0.922 0.000 0.742 384 E HN 0.280 nan 8.360 nan 0.000 0.466 385 L N 0.115 121.219 121.223 -0.198 0.000 2.642 385 L HA -0.071 4.269 4.340 0.000 0.000 0.236 385 L C 1.241 178.100 176.870 -0.018 0.000 1.169 385 L CA 0.894 55.682 54.840 -0.087 0.000 0.851 385 L CB -0.147 41.871 42.059 -0.068 0.000 0.968 385 L HN 0.056 nan 8.230 nan 0.000 0.453 386 R N -2.667 117.850 120.500 0.029 0.000 2.592 386 R HA 0.034 4.374 4.340 0.000 0.000 0.439 386 R C 1.048 177.393 176.300 0.075 0.000 0.995 386 R CA -0.274 55.857 56.100 0.051 0.000 1.141 386 R CB 0.164 30.505 30.300 0.068 0.000 1.495 386 R HN -0.002 nan 8.270 nan 0.000 0.579 387 Y N 2.647 122.932 120.300 -0.024 0.000 2.029 387 Y HA -0.430 4.120 4.550 0.000 0.000 0.269 387 Y C 2.410 178.252 175.900 -0.097 0.000 1.201 387 Y CA 2.344 60.423 58.100 -0.035 0.000 1.115 387 Y CB -0.628 37.813 38.460 -0.032 0.000 0.945 387 Y HN 0.157 nan 8.280 nan 0.000 0.497 388 S N 0.185 115.700 115.700 -0.307 0.000 2.389 388 S HA -0.353 4.117 4.470 0.000 0.000 0.231 388 S C 2.231 176.639 174.600 -0.320 0.000 1.052 388 S CA 2.029 60.004 58.200 -0.375 0.000 1.053 388 S CB -1.502 61.600 63.200 -0.164 0.000 0.886 388 S HN 0.637 nan 8.310 nan 0.000 0.456 389 A N 1.476 124.179 122.820 -0.195 0.000 1.930 389 A HA 0.061 4.381 4.320 0.000 0.000 0.217 389 A C 2.453 179.936 177.584 -0.167 0.000 1.175 389 A CA 1.668 53.624 52.037 -0.134 0.000 0.627 389 A CB -0.946 18.020 19.000 -0.057 0.000 0.815 389 A HN 0.590 nan 8.150 nan 0.000 0.443 390 S N 0.112 115.658 115.700 -0.256 0.000 2.357 390 S HA 0.071 4.541 4.470 0.000 0.000 0.221 390 S C 2.349 176.673 174.600 -0.459 0.000 1.031 390 S CA 0.936 58.928 58.200 -0.346 0.000 0.982 390 S CB -0.636 62.205 63.200 -0.597 0.000 0.853 390 S HN 0.856 nan 8.310 nan 0.000 0.458 391 A N 2.052 124.442 122.820 -0.717 0.000 1.957 391 A HA -0.258 4.062 4.320 0.000 0.000 0.224 391 A C 2.111 179.610 177.584 -0.142 0.000 1.287 391 A CA 2.139 53.847 52.037 -0.549 0.000 0.682 391 A CB -1.102 17.380 19.000 -0.863 0.000 0.833 391 A HN 0.434 nan 8.150 nan 0.000 0.482 392 L N -0.587 120.562 121.223 -0.124 0.000 1.994 392 L HA -0.160 4.180 4.340 0.000 0.000 0.208 392 L C 2.504 179.409 176.870 0.057 0.000 1.071 392 L CA 2.449 57.274 54.840 -0.024 0.000 0.745 392 L CB -0.652 41.388 42.059 -0.032 0.000 0.892 392 L HN 0.414 nan 8.230 nan 0.000 0.431 393 R N -1.650 118.907 120.500 0.094 0.000 2.081 393 R HA -0.159 4.181 4.340 0.000 0.000 0.235 393 R C 2.208 178.654 176.300 0.243 0.000 1.131 393 R CA 1.581 57.773 56.100 0.153 0.000 0.960 393 R CB -0.542 29.861 30.300 0.173 0.000 0.856 393 R HN 0.268 nan 8.270 nan 0.000 0.436 394 F N 1.244 121.190 119.950 -0.007 0.000 2.091 394 F HA -0.252 4.275 4.527 0.000 0.000 0.299 394 F C 2.234 178.045 175.800 0.018 0.000 1.103 394 F CA 1.193 59.198 58.000 0.008 0.000 1.228 394 F CB -0.931 38.106 39.000 0.062 0.000 0.984 394 F HN 0.159 nan 8.300 nan 0.000 0.477 395 N N 0.032 118.871 118.700 0.232 0.000 2.106 395 N HA -0.171 4.569 4.740 0.000 0.000 0.188 395 N C 1.967 177.526 175.510 0.082 0.000 1.029 395 N CA 0.680 53.809 53.050 0.132 0.000 0.848 395 N CB -0.184 38.362 38.487 0.098 0.000 1.007 395 N HN 0.071 nan 8.380 nan 0.000 0.423 396 L N 1.399 122.666 121.223 0.074 0.000 2.081 396 L HA -0.153 4.187 4.340 0.000 0.000 0.212 396 L C 2.175 179.064 176.870 0.033 0.000 1.080 396 L CA 1.724 56.591 54.840 0.046 0.000 0.754 396 L CB -0.870 41.215 42.059 0.043 0.000 0.893 396 L HN 0.273 nan 8.230 nan 0.000 0.433 397 S N -1.666 114.051 115.700 0.029 0.000 2.605 397 S HA 0.093 4.563 4.470 0.000 0.000 0.217 397 S C 0.635 175.233 174.600 -0.003 0.000 0.958 397 S CA -0.500 57.700 58.200 -0.001 0.000 0.919 397 S CB -0.040 63.142 63.200 -0.030 0.000 0.780 397 S HN 0.392 nan 8.310 nan 0.000 0.507 398 R N 0.485 120.995 120.500 0.016 0.000 3.516 398 R HA -0.134 4.206 4.340 0.000 0.000 0.271 398 R C 0.384 176.674 176.300 -0.017 0.000 1.098 398 R CA 0.773 56.884 56.100 0.017 0.000 0.732 398 R CB -3.087 27.230 30.300 0.030 0.000 1.152 398 R HN 0.759 nan 8.270 nan 0.000 0.455 399 A N -0.164 122.620 122.820 -0.061 0.000 2.555 399 A HA 0.243 4.563 4.320 0.000 0.000 0.233 399 A C 1.424 178.943 177.584 -0.109 0.000 1.060 399 A CA 0.671 52.609 52.037 -0.164 0.000 0.759 399 A CB 0.679 19.443 19.000 -0.394 0.000 0.995 399 A HN 0.200 nan 8.150 nan 0.000 0.506 400 V N 0.660 120.496 119.914 -0.130 0.000 3.480 400 V HA 0.545 4.665 4.120 0.000 0.000 0.263 400 V C 0.699 176.742 176.094 -0.084 0.000 1.442 400 V CA 1.398 63.648 62.300 -0.084 0.000 1.053 400 V CB 0.113 31.883 31.823 -0.088 0.000 0.846 400 V HN 1.509 nan 8.190 nan 0.000 0.440 401 A N -0.151 122.590 122.820 -0.131 0.000 2.599 401 A HA 0.814 5.134 4.320 0.000 0.000 0.290 401 A C -1.810 175.658 177.584 -0.194 0.000 1.101 401 A CA -0.352 51.618 52.037 -0.111 0.000 0.674 401 A CB 1.838 20.800 19.000 -0.062 0.000 1.277 401 A HN 0.237 nan 8.150 nan 0.000 0.419 402 I N 0.894 121.366 120.570 -0.163 0.000 2.656 402 I HA 0.590 4.760 4.170 0.000 0.000 0.292 402 I C -1.811 174.249 176.117 -0.096 0.000 1.144 402 I CA -0.332 60.826 61.300 -0.237 0.000 1.038 402 I CB 1.883 39.602 38.000 -0.470 0.000 1.244 402 I HN 0.966 nan 8.210 nan 0.000 0.420 406 S N 1.382 117.033 115.700 -0.082 0.000 2.429 406 S HA -0.384 4.086 4.470 0.000 0.000 0.263 406 S C 2.077 176.495 174.600 -0.302 0.000 1.084 406 S CA 2.378 60.557 58.200 -0.036 0.000 1.284 406 S CB -0.817 62.492 63.200 0.182 0.000 1.192 406 S HN 0.486 nan 8.310 nan 0.000 0.436 407 A N 0.505 123.105 122.820 -0.367 0.000 1.978 407 A HA -0.143 4.177 4.320 0.000 0.000 0.220 407 A C 2.301 179.598 177.584 -0.479 0.000 1.170 407 A CA 2.253 53.892 52.037 -0.664 0.000 0.636 407 A CB -1.194 17.632 19.000 -0.290 0.000 0.810 407 A HN 0.595 nan 8.150 nan 0.000 0.448 408 T N 0.193 114.557 114.554 -0.317 0.000 2.770 408 T HA -0.037 4.313 4.350 0.000 0.000 0.263 408 T C 1.791 176.328 174.700 -0.272 0.000 1.039 408 T CA 1.194 63.138 62.100 -0.260 0.000 1.142 408 T CB -0.221 68.518 68.868 -0.216 0.000 0.868 408 T HN 0.303 nan 8.240 nan 0.000 0.435 409 I N 2.004 122.398 120.570 -0.294 0.000 2.179 409 I HA -0.120 4.050 4.170 0.000 0.000 0.242 409 I C 2.929 178.995 176.117 -0.084 0.000 1.088 409 I CA 1.144 62.288 61.300 -0.259 0.000 1.357 409 I CB -1.675 36.184 38.000 -0.235 0.000 1.051 409 I HN 0.182 nan 8.210 nan 0.000 0.409 410 A N 1.033 123.669 122.820 -0.307 0.000 1.865 410 A HA -0.173 4.147 4.320 0.000 0.000 0.217 410 A C 2.595 179.718 177.584 -0.769 0.000 1.191 410 A CA 2.418 54.060 52.037 -0.658 0.000 0.623 410 A CB -1.022 17.441 19.000 -0.895 0.000 0.826 410 A HN 0.416 nan 8.150 nan 0.000 0.444 411 A N -1.382 121.132 122.820 -0.509 0.000 1.908 411 A HA -0.218 4.102 4.320 0.000 0.000 0.218 411 A C 2.141 179.633 177.584 -0.154 0.000 1.181 411 A CA 1.790 53.629 52.037 -0.330 0.000 0.627 411 A CB -0.520 18.312 19.000 -0.279 0.000 0.818 411 A HN 0.541 nan 8.150 nan 0.000 0.445 412 Q N -0.677 119.080 119.800 -0.070 0.000 2.084 412 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 412 Q C 2.276 178.472 176.000 0.326 0.000 0.978 412 Q CA 1.562 57.428 55.803 0.105 0.000 0.844 412 Q CB -0.887 28.004 28.738 0.255 0.000 0.898 412 Q HN 0.668 nan 8.270 nan 0.000 0.426 413 G N -0.093 108.971 108.800 0.439 0.000 2.446 413 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 413 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 413 G C 1.389 176.403 174.900 0.189 0.000 1.168 413 G CA 0.917 46.220 45.100 0.338 0.000 0.771 413 G HN 0.416 nan 8.290 nan 0.000 0.551 414 Y N 1.616 121.847 120.300 -0.116 0.000 2.114 414 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 414 Y C 3.071 178.941 175.900 -0.049 0.000 1.165 414 Y CA 2.215 60.325 58.100 0.017 0.000 1.148 414 Y CB -0.140 38.257 38.460 -0.106 0.000 0.972 414 Y HN 0.042 nan 8.280 nan 0.000 0.504 415 R N -0.843 119.644 120.500 -0.021 0.000 2.083 415 R HA -0.171 4.169 4.340 0.000 0.000 0.237 415 R C 1.610 177.697 176.300 -0.356 0.000 1.137 415 R CA 1.831 57.749 56.100 -0.302 0.000 0.951 415 R CB -0.747 29.180 30.300 -0.621 0.000 0.851 415 R HN 0.359 nan 8.270 nan 0.000 0.434 416 F N 0.447 120.454 119.950 0.094 0.000 2.692 416 F HA 0.212 4.739 4.527 0.000 0.000 0.303 416 F C 0.150 175.872 175.800 -0.130 0.000 1.114 416 F CA -0.419 57.606 58.000 0.042 0.000 1.361 416 F CB -0.155 38.969 39.000 0.207 0.000 1.063 416 F HN -0.164 nan 8.300 nan 0.000 0.550 417 R N -0.186 120.308 120.500 -0.009 0.000 3.209 417 R HA -0.113 4.227 4.340 0.000 0.000 0.252 417 R C -1.604 174.640 176.300 -0.093 0.000 0.958 417 R CA 0.087 56.152 56.100 -0.058 0.000 0.651 417 R CB -2.318 27.933 30.300 -0.082 0.000 1.142 417 R HN 0.059 nan 8.270 nan 0.000 0.441 418 V N 1.050 120.880 119.914 -0.140 0.000 2.447 418 V HA 0.367 4.487 4.120 0.000 0.000 0.292 418 V C -2.002 173.921 176.094 -0.285 0.000 1.021 418 V CA -2.133 59.948 62.300 -0.365 0.000 0.850 418 V CB 2.348 33.617 31.823 -0.923 0.000 1.005 418 V HN 0.070 nan 8.190 nan 0.000 0.426 419 P HA 0.081 nan 4.420 nan 0.000 0.264 419 P C -1.296 175.884 177.300 -0.201 0.000 1.179 419 P CA 0.554 63.475 63.100 -0.299 0.000 0.763 419 P CB 0.056 31.538 31.700 -0.364 0.000 0.806 420 Y N 0.240 120.519 120.300 -0.034 0.000 2.615 420 Y HA 0.900 5.450 4.550 0.000 0.000 0.341 420 Y C -0.189 175.818 175.900 0.177 0.000 1.089 420 Y CA -1.452 56.722 58.100 0.123 0.000 1.049 420 Y CB 1.106 39.716 38.460 0.250 0.000 1.296 420 Y HN 0.579 nan 8.280 nan 0.000 0.470 421 G N -0.124 108.921 108.800 0.409 0.000 2.703 421 G HA2 0.532 4.492 3.960 0.000 0.000 0.294 421 G HA3 0.532 4.492 3.960 0.000 0.000 0.294 421 G C -1.966 173.138 174.900 0.339 0.000 1.451 421 G CA -1.031 44.258 45.100 0.314 0.000 0.869 421 G HN 0.677 nan 8.290 nan 0.000 0.516 422 T N 0.634 115.376 114.554 0.313 0.000 2.841 422 T HA 0.567 4.917 4.350 0.000 0.000 0.285 422 T C -1.139 173.677 174.700 0.194 0.000 0.991 422 T CA -0.306 61.957 62.100 0.272 0.000 0.966 422 T CB 1.512 70.597 68.868 0.362 0.000 0.962 422 T HN 0.582 nan 8.240 nan 0.000 0.438 423 L N 5.050 126.385 121.223 0.187 0.000 2.485 423 L HA 0.572 4.912 4.340 0.000 0.000 0.260 423 L C -1.304 175.763 176.870 0.328 0.000 0.998 423 L CA -0.398 54.561 54.840 0.199 0.000 0.883 423 L CB 0.463 42.614 42.059 0.153 0.000 1.196 423 L HN 0.582 nan 8.230 nan 0.000 0.443 424 L N 2.850 124.227 121.223 0.256 0.000 2.400 424 L HA 0.614 4.954 4.340 0.000 0.000 0.264 424 L C -0.343 176.627 176.870 0.166 0.000 1.061 424 L CA -0.785 54.216 54.840 0.269 0.000 0.799 424 L CB 1.746 43.892 42.059 0.147 0.000 1.240 424 L HN 0.588 nan 8.230 nan 0.000 0.461 425 C N 1.330 120.701 119.300 0.119 0.000 2.369 425 C HA 0.531 4.991 4.460 0.000 0.000 0.322 425 C C 0.141 175.121 174.990 -0.016 0.000 1.258 425 C CA -0.613 58.392 59.018 -0.022 0.000 1.487 425 C CB 0.832 28.554 27.740 -0.029 0.000 2.165 425 C HN 0.500 nan 8.230 nan 0.000 0.483 426 V N 7.113 126.971 119.914 -0.092 0.000 2.434 426 V HA 0.113 4.233 4.120 0.000 0.000 0.281 426 V C 1.382 177.369 176.094 -0.179 0.000 1.005 426 V CA 1.184 63.419 62.300 -0.107 0.000 1.089 426 V CB 0.733 32.494 31.823 -0.103 0.000 0.978 426 V HN 1.059 nan 8.190 nan 0.000 0.474 427 S N 2.184 117.690 115.700 -0.322 0.000 2.540 427 S HA 0.189 4.659 4.470 0.000 0.000 0.218 427 S C 0.239 174.694 174.600 -0.243 0.000 0.977 427 S CA 0.097 57.954 58.200 -0.572 0.000 0.918 427 S CB -0.055 62.436 63.200 -1.182 0.000 0.806 427 S HN 0.949 nan 8.310 nan 0.000 0.496 428 D N -0.253 120.071 120.400 -0.127 0.000 2.926 428 D HA 0.102 4.742 4.640 0.000 0.000 0.272 428 D C -1.909 174.392 176.300 0.001 0.000 1.172 428 D CA -0.629 53.340 54.000 -0.053 0.000 0.731 428 D CB 0.482 41.246 40.800 -0.059 0.000 1.282 428 D HN 0.106 nan 8.370 nan 0.000 0.430 429 K N 1.016 121.435 120.400 0.032 0.000 2.540 429 K HA 0.353 4.673 4.320 0.000 0.000 0.218 429 K C -2.127 174.545 176.600 0.120 0.000 1.017 429 K CA -1.651 54.700 56.287 0.107 0.000 1.029 429 K CB 2.114 34.677 32.500 0.105 0.000 1.348 429 K HN 0.033 nan 8.250 nan 0.000 0.508 430 P HA -0.209 nan 4.420 nan 0.000 0.216 430 P C 0.772 178.029 177.300 -0.072 0.000 1.154 430 P CA 1.003 64.122 63.100 0.031 0.000 0.865 430 P CB 0.252 32.057 31.700 0.176 0.000 0.789 431 L N -2.668 118.509 121.223 -0.076 0.000 2.610 431 L HA -0.040 4.300 4.340 0.000 0.000 0.232 431 L C 0.409 176.895 176.870 -0.641 0.000 1.149 431 L CA 1.406 56.009 54.840 -0.395 0.000 0.872 431 L CB -1.584 40.198 42.059 -0.461 0.000 0.992 431 L HN 0.131 nan 8.230 nan 0.000 0.447 432 H N -1.822 117.215 119.070 -0.054 0.000 2.535 432 H HA 0.503 5.059 4.556 0.000 0.000 0.232 432 H C 1.359 176.660 175.328 -0.044 0.000 1.405 432 H CA -0.005 56.017 56.048 -0.044 0.000 1.224 432 H CB 0.189 29.930 29.762 -0.035 0.000 1.763 432 H HN 0.064 nan 8.280 nan 0.000 0.529 433 G N 0.838 109.636 108.800 -0.004 0.000 2.228 433 G HA2 -0.366 3.594 3.960 0.000 0.000 0.270 433 G HA3 -0.366 3.594 3.960 0.000 0.000 0.270 433 G C 0.385 175.280 174.900 -0.009 0.000 0.976 433 G CA 0.493 45.586 45.100 -0.011 0.000 0.636 433 G HN 0.546 nan 8.290 nan 0.000 0.542 434 E N -0.015 120.187 120.200 0.004 0.000 3.170 434 E HA 0.420 4.770 4.350 0.000 0.000 0.212 434 E C 0.853 177.443 176.600 -0.017 0.000 1.143 434 E CA -0.504 55.894 56.400 -0.003 0.000 1.139 434 E CB 0.271 29.975 29.700 0.007 0.000 1.346 434 E HN 0.473 nan 8.360 nan 0.000 0.432 435 I N 1.612 122.156 120.570 -0.044 0.000 3.702 435 I HA -0.015 4.155 4.170 0.000 0.000 0.305 435 I C 0.654 176.733 176.117 -0.063 0.000 1.346 435 I CA -0.127 61.132 61.300 -0.068 0.000 1.258 435 I CB -0.608 37.322 38.000 -0.116 0.000 1.121 435 I HN 0.076 nan 8.210 nan 0.000 0.437 436 K N 2.010 122.381 120.400 -0.047 0.000 2.544 436 K HA -0.038 4.282 4.320 0.000 0.000 0.274 436 K C -0.231 176.322 176.600 -0.079 0.000 0.962 436 K CA 0.471 56.725 56.287 -0.054 0.000 0.946 436 K CB 0.417 32.888 32.500 -0.048 0.000 0.905 436 K HN 0.162 nan 8.250 nan 0.000 0.521 437 L N 1.189 122.364 121.223 -0.081 0.000 2.457 437 L HA 0.332 4.672 4.340 0.000 0.000 0.252 437 L C -2.403 174.387 176.870 -0.133 0.000 1.132 437 L CA -2.010 52.773 54.840 -0.096 0.000 0.938 437 L CB 0.634 42.657 42.059 -0.060 0.000 1.246 437 L HN 0.218 nan 8.230 nan 0.000 0.476 438 P HA 0.198 nan 4.420 nan 0.000 0.252 438 P C 1.080 178.222 177.300 -0.263 0.000 1.147 438 P CA 1.045 63.918 63.100 -0.378 0.000 0.779 438 P CB 0.284 31.512 31.700 -0.787 0.000 0.733 439 G N 1.389 110.126 108.800 -0.106 0.000 2.215 439 G HA2 -0.100 3.860 3.960 0.000 0.000 0.187 439 G HA3 -0.100 3.860 3.960 0.000 0.000 0.187 439 G C -0.096 174.826 174.900 0.037 0.000 1.039 439 G CA -0.493 44.643 45.100 0.061 0.000 0.771 439 G HN 0.464 nan 8.290 nan 0.000 0.507 440 Q N -1.192 118.618 119.800 0.017 0.000 3.249 440 Q HA 0.738 5.078 4.340 0.000 0.000 0.356 440 Q C -0.231 175.780 176.000 0.019 0.000 0.851 440 Q CA -0.108 55.701 55.803 0.010 0.000 0.846 440 Q CB 1.203 29.935 28.738 -0.010 0.000 1.530 440 Q HN 0.698 nan 8.270 nan 0.000 0.443 441 A N 2.308 125.133 122.820 0.008 0.000 3.094 441 A HA 0.232 4.552 4.320 0.000 0.000 0.288 441 A C -0.286 177.310 177.584 0.019 0.000 1.519 441 A CA -0.106 51.934 52.037 0.007 0.000 1.227 441 A CB -0.824 18.174 19.000 -0.004 0.000 1.175 441 A HN 0.348 nan 8.150 nan 0.000 0.568 442 N N 1.503 120.228 118.700 0.042 0.000 2.817 442 N HA 0.140 4.880 4.740 0.000 0.000 0.234 442 N C 1.042 176.595 175.510 0.073 0.000 1.066 442 N CA -0.283 52.816 53.050 0.082 0.000 0.926 442 N CB 0.344 38.900 38.487 0.115 0.000 1.176 442 N HN 0.635 nan 8.380 nan 0.000 0.506 443 R N 1.732 122.232 120.500 -0.000 0.000 2.143 443 R HA -0.202 4.138 4.340 0.000 0.000 0.239 443 R C 1.028 177.198 176.300 -0.216 0.000 1.126 443 R CA 2.204 58.197 56.100 -0.177 0.000 0.927 443 R CB -0.150 29.930 30.300 -0.367 0.000 0.860 443 R HN 0.440 nan 8.270 nan 0.000 0.433 444 F N -1.292 118.672 119.950 0.023 0.000 2.269 444 F HA -0.198 4.329 4.527 0.000 0.000 0.301 444 F C 2.184 178.023 175.800 0.065 0.000 1.082 444 F CA 0.968 58.982 58.000 0.024 0.000 1.360 444 F CB -0.509 38.498 39.000 0.012 0.000 1.041 444 F HN 0.204 nan 8.300 nan 0.000 0.512 445 Y N 1.396 121.766 120.300 0.118 0.000 2.220 445 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 445 Y C 2.251 178.184 175.900 0.056 0.000 1.129 445 Y CA 1.179 59.320 58.100 0.069 0.000 1.161 445 Y CB -0.569 37.910 38.460 0.031 0.000 0.997 445 Y HN -0.060 nan 8.280 nan 0.000 0.522 446 E N 0.112 120.216 120.200 -0.161 0.000 2.070 446 E HA -0.214 4.136 4.350 0.000 0.000 0.197 446 E C 2.468 178.943 176.600 -0.209 0.000 1.004 446 E CA 1.361 57.620 56.400 -0.235 0.000 0.805 446 E CB -1.095 28.532 29.700 -0.122 0.000 0.744 446 E HN 0.602 nan 8.360 nan 0.000 0.451 447 G N 1.212 109.933 108.800 -0.131 0.000 2.469 447 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 447 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 447 G C 1.760 176.627 174.900 -0.055 0.000 1.150 447 G CA 1.621 46.666 45.100 -0.092 0.000 0.763 447 G HN 0.415 nan 8.290 nan 0.000 0.561 448 A N 0.763 123.566 122.820 -0.030 0.000 1.930 448 A HA 0.057 4.377 4.320 0.000 0.000 0.217 448 A C 2.350 179.975 177.584 0.068 0.000 1.175 448 A CA 1.175 53.240 52.037 0.047 0.000 0.627 448 A CB -0.350 18.704 19.000 0.091 0.000 0.815 448 A HN 0.392 nan 8.150 nan 0.000 0.443 449 I N -0.449 120.051 120.570 -0.117 0.000 2.121 449 I HA -0.377 3.793 4.170 0.000 0.000 0.243 449 I C 2.846 178.957 176.117 -0.010 0.000 1.047 449 I CA 1.943 63.141 61.300 -0.169 0.000 1.308 449 I CB -0.477 37.213 38.000 -0.517 0.000 1.015 449 I HN 0.440 nan 8.210 nan 0.000 0.410 450 S N -0.085 115.592 115.700 -0.039 0.000 2.359 450 S HA -0.286 4.184 4.470 0.000 0.000 0.224 450 S C 2.038 176.668 174.600 0.049 0.000 1.035 450 S CA 2.036 60.232 58.200 -0.007 0.000 1.018 450 S CB -0.309 62.878 63.200 -0.021 0.000 0.876 450 S HN 0.493 nan 8.310 nan 0.000 0.448 451 E N -0.363 119.896 120.200 0.098 0.000 2.085 451 E HA -0.248 4.102 4.350 0.000 0.000 0.194 451 E C 1.965 178.664 176.600 0.165 0.000 0.994 451 E CA 1.359 57.832 56.400 0.121 0.000 0.801 451 E CB -0.383 29.426 29.700 0.181 0.000 0.743 451 E HN 0.812 nan 8.360 nan 0.000 0.453 452 H N -0.183 118.991 119.070 0.173 0.000 2.253 452 H HA -0.188 4.368 4.556 0.000 0.000 0.296 452 H C 2.410 177.786 175.328 0.081 0.000 1.074 452 H CA 1.398 57.553 56.048 0.178 0.000 1.263 452 H CB -0.060 29.988 29.762 0.477 0.000 1.363 452 H HN 0.222 nan 8.280 nan 0.000 0.489 453 L N 1.272 122.600 121.223 0.175 0.000 2.137 453 L HA -0.241 4.099 4.340 0.000 0.000 0.213 453 L C 2.202 178.990 176.870 -0.137 0.000 1.085 453 L CA 1.561 56.398 54.840 -0.005 0.000 0.760 453 L CB -0.659 41.450 42.059 0.083 0.000 0.893 453 L HN 0.393 nan 8.230 nan 0.000 0.434 454 Q N -0.438 119.287 119.800 -0.125 0.000 2.119 454 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 454 Q C 2.350 178.257 176.000 -0.155 0.000 0.972 454 Q CA 1.879 57.559 55.803 -0.206 0.000 0.847 454 Q CB -0.237 28.414 28.738 -0.145 0.000 0.903 454 Q HN 0.646 nan 8.270 nan 0.000 0.433 455 I N -0.122 120.381 120.570 -0.112 0.000 2.226 455 I HA -0.193 3.977 4.170 0.000 0.000 0.245 455 I C 2.286 178.341 176.117 -0.104 0.000 1.100 455 I CA 1.182 62.409 61.300 -0.122 0.000 1.374 455 I CB -0.747 37.139 38.000 -0.189 0.000 1.057 455 I HN 0.186 nan 8.210 nan 0.000 0.413 456 G N 1.659 110.389 108.800 -0.117 0.000 2.459 456 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 456 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 456 G C 1.696 176.531 174.900 -0.107 0.000 1.183 456 G CA 0.757 45.788 45.100 -0.115 0.000 0.776 456 G HN 0.317 nan 8.290 nan 0.000 0.552 457 I N 0.252 120.721 120.570 -0.168 0.000 2.226 457 I HA -0.151 4.019 4.170 0.000 0.000 0.245 457 I C 2.822 178.882 176.117 -0.095 0.000 1.100 457 I CA 1.313 62.508 61.300 -0.175 0.000 1.374 457 I CB -0.211 37.534 38.000 -0.426 0.000 1.057 457 I HN 0.089 nan 8.210 nan 0.000 0.413 458 R N 1.728 122.171 120.500 -0.095 0.000 2.096 458 R HA -0.099 4.241 4.340 0.000 0.000 0.235 458 R C 2.212 178.495 176.300 -0.028 0.000 1.127 458 R CA 1.759 57.831 56.100 -0.045 0.000 0.968 458 R CB -0.716 29.556 30.300 -0.047 0.000 0.861 458 R HN 0.346 nan 8.270 nan 0.000 0.440 459 A N 0.499 123.301 122.820 -0.030 0.000 1.908 459 A HA -0.124 4.196 4.320 0.000 0.000 0.218 459 A C 2.294 179.883 177.584 0.009 0.000 1.181 459 A CA 1.681 53.717 52.037 -0.002 0.000 0.627 459 A CB -0.606 18.398 19.000 0.006 0.000 0.818 459 A HN 0.379 nan 8.150 nan 0.000 0.445 460 I N -0.332 120.237 120.570 -0.001 0.000 2.179 460 I HA -0.242 3.928 4.170 0.000 0.000 0.242 460 I C 2.028 178.077 176.117 -0.113 0.000 1.088 460 I CA 1.536 62.830 61.300 -0.011 0.000 1.357 460 I CB -0.570 37.431 38.000 0.000 0.000 1.051 460 I HN 0.258 nan 8.210 nan 0.000 0.409 461 D N 1.074 121.427 120.400 -0.077 0.000 2.106 461 D HA -0.197 4.443 4.640 0.000 0.000 0.191 461 D C 2.315 178.577 176.300 -0.063 0.000 0.997 461 D CA 1.359 55.312 54.000 -0.077 0.000 0.834 461 D CB -0.487 40.308 40.800 -0.007 0.000 0.956 461 D HN 0.241 nan 8.370 nan 0.000 0.448 462 L N 0.160 121.369 121.223 -0.023 0.000 2.013 462 L HA -0.210 4.130 4.340 0.000 0.000 0.212 462 L C 2.611 179.489 176.870 0.013 0.000 1.073 462 L CA 0.925 55.765 54.840 0.000 0.000 0.753 462 L CB -0.366 41.702 42.059 0.014 0.000 0.890 462 L HN 0.088 nan 8.230 nan 0.000 0.432 463 L N -1.045 120.193 121.223 0.025 0.000 2.141 463 L HA -0.185 4.155 4.340 0.000 0.000 0.209 463 L C 2.789 179.730 176.870 0.117 0.000 1.094 463 L CA 0.902 55.793 54.840 0.084 0.000 0.763 463 L CB -0.493 41.648 42.059 0.135 0.000 0.908 463 L HN 0.252 nan 8.230 nan 0.000 0.437 464 R N 0.513 120.991 120.500 -0.037 0.000 2.081 464 R HA -0.156 4.184 4.340 0.000 0.000 0.235 464 R C 2.282 178.597 176.300 0.025 0.000 1.131 464 R CA 1.386 57.424 56.100 -0.104 0.000 0.960 464 R CB -0.180 29.778 30.300 -0.569 0.000 0.856 464 R HN 0.331 nan 8.270 nan 0.000 0.436 465 A N 1.079 123.895 122.820 -0.006 0.000 2.019 465 A HA -0.116 4.204 4.320 0.000 0.000 0.219 465 A C 1.724 179.338 177.584 0.049 0.000 1.164 465 A CA 1.103 53.150 52.037 0.017 0.000 0.644 465 A CB -0.289 18.713 19.000 0.003 0.000 0.805 465 A HN 0.368 nan 8.150 nan 0.000 0.449 466 E N -0.498 119.743 120.200 0.067 0.000 2.331 466 E HA 0.008 4.358 4.350 0.000 0.000 0.199 466 E C 1.593 178.253 176.600 0.100 0.000 1.008 466 E CA 0.609 57.055 56.400 0.078 0.000 0.843 466 E CB -0.441 29.311 29.700 0.086 0.000 0.761 466 E HN 0.684 nan 8.360 nan 0.000 0.507 467 G N 1.910 110.785 108.800 0.125 0.000 2.591 467 G HA2 -0.396 3.564 3.960 0.000 0.000 0.298 467 G HA3 -0.396 3.564 3.960 0.000 0.000 0.298 467 G C 0.549 175.556 174.900 0.179 0.000 1.195 467 G CA 0.612 45.794 45.100 0.137 0.000 0.989 467 G HN 0.280 nan 8.290 nan 0.000 0.551 468 D N 0.255 120.747 120.400 0.153 0.000 2.317 468 D HA 0.150 4.790 4.640 0.000 0.000 0.211 468 D C 2.478 178.889 176.300 0.185 0.000 0.966 468 D CA 0.612 54.729 54.000 0.195 0.000 0.876 468 D CB -0.083 40.790 40.800 0.122 0.000 0.927 468 D HN 0.299 nan 8.370 nan 0.000 0.519 469 R N 0.441 121.013 120.500 0.120 0.000 2.133 469 R HA -0.152 4.188 4.340 0.000 0.000 0.247 469 R C 1.957 178.316 176.300 0.098 0.000 1.151 469 R CA 0.521 56.672 56.100 0.085 0.000 0.971 469 R CB -0.873 29.462 30.300 0.059 0.000 0.866 469 R HN 0.199 nan 8.270 nan 0.000 0.447 470 L N 0.178 121.479 121.223 0.129 0.000 2.034 470 L HA -0.219 4.121 4.340 0.000 0.000 0.217 470 L C -0.012 176.841 176.870 -0.028 0.000 1.077 470 L CA 1.913 56.789 54.840 0.061 0.000 0.769 470 L CB -0.718 41.408 42.059 0.111 0.000 0.890 470 L HN 0.258 nan 8.230 nan 0.000 0.435 471 H N -0.309 118.813 119.070 0.086 0.000 2.668 471 H HA 0.487 5.043 4.556 0.000 0.000 0.303 471 H C 0.517 175.876 175.328 0.052 0.000 1.074 471 H CA 0.180 56.287 56.048 0.098 0.000 1.406 471 H CB 0.556 30.471 29.762 0.255 0.000 1.442 471 H HN 0.422 nan 8.280 nan 0.000 0.482 472 S N 2.243 117.995 115.700 0.086 0.000 2.798 472 S HA 0.448 4.918 4.470 0.000 0.000 0.312 472 S C 0.807 175.427 174.600 0.032 0.000 1.122 472 S CA -1.169 57.052 58.200 0.034 0.000 0.949 472 S CB 1.755 64.952 63.200 -0.005 0.000 1.235 472 S HN 0.661 nan 8.310 nan 0.000 0.552 473 R N 0.252 120.750 120.500 -0.003 0.000 2.334 473 R HA 0.221 4.561 4.340 0.000 0.000 0.220 473 R C 1.217 177.501 176.300 -0.026 0.000 0.917 473 R CA -0.059 56.031 56.100 -0.017 0.000 1.073 473 R CB -0.159 30.115 30.300 -0.042 0.000 1.056 473 R HN 0.589 nan 8.270 nan 0.000 0.506 474 K N 0.584 120.974 120.400 -0.017 0.000 2.360 474 K HA -0.099 4.222 4.320 0.000 0.000 0.201 474 K C 1.139 177.729 176.600 -0.016 0.000 1.046 474 K CA 0.961 57.243 56.287 -0.009 0.000 0.940 474 K CB 0.109 32.608 32.500 -0.002 0.000 0.748 474 K HN 0.262 nan 8.250 nan 0.000 0.465 475 L N 0.036 121.235 121.223 -0.041 0.000 2.858 475 L HA 0.152 4.492 4.340 0.000 0.000 0.251 475 L C 0.323 177.128 176.870 -0.108 0.000 1.149 475 L CA -0.354 54.421 54.840 -0.108 0.000 0.955 475 L CB 0.272 42.284 42.059 -0.079 0.000 1.289 475 L HN -0.014 nan 8.230 nan 0.000 0.542 476 R N 1.409 121.870 120.500 -0.064 0.000 2.570 476 R HA 0.122 4.462 4.340 0.000 0.000 0.277 476 R C 0.532 176.777 176.300 -0.093 0.000 1.039 476 R CA 0.230 56.295 56.100 -0.058 0.000 1.065 476 R CB 0.626 30.883 30.300 -0.072 0.000 0.964 476 R HN 0.128 nan 8.270 nan 0.000 0.428 477 T N -1.057 113.469 114.554 -0.045 0.000 2.879 477 T HA 0.225 4.575 4.350 0.000 0.000 0.277 477 T C 1.053 175.754 174.700 0.001 0.000 0.979 477 T CA -0.675 61.434 62.100 0.014 0.000 0.944 477 T CB 0.394 69.307 68.868 0.074 0.000 1.148 477 T HN 0.352 nan 8.240 nan 0.000 0.564 478 F N 1.694 121.654 119.950 0.016 0.000 2.186 478 F HA 0.064 4.591 4.527 0.000 0.000 0.299 478 F C 2.105 177.936 175.800 0.052 0.000 1.090 478 F CA 1.060 59.081 58.000 0.034 0.000 1.307 478 F CB -0.676 38.345 39.000 0.035 0.000 1.019 478 F HN 0.620 nan 8.300 nan 0.000 0.489 479 N N -0.128 118.714 118.700 0.235 0.000 2.313 479 N HA -0.009 4.731 4.740 0.000 0.000 0.207 479 N C -0.058 175.497 175.510 0.075 0.000 1.141 479 N CA -0.053 53.096 53.050 0.165 0.000 0.830 479 N CB -0.659 37.906 38.487 0.130 0.000 1.008 479 N HN 0.001 nan 8.380 nan 0.000 0.481 480 E N 1.967 122.187 120.200 0.034 0.000 2.966 480 E HA -0.003 4.347 4.350 0.000 0.000 0.254 480 E C -2.163 174.369 176.600 -0.112 0.000 0.923 480 E CA -0.989 55.391 56.400 -0.033 0.000 0.960 480 E CB 0.154 29.839 29.700 -0.026 0.000 0.901 480 E HN 0.278 nan 8.360 nan 0.000 0.525 481 P HA 0.033 nan 4.420 nan 0.000 0.269 481 P C -2.153 174.951 177.300 -0.327 0.000 1.215 481 P CA -0.927 61.982 63.100 -0.319 0.000 0.780 481 P CB 0.524 31.896 31.700 -0.547 0.000 0.898 482 P HA -0.136 nan 4.420 nan 0.000 0.214 482 P C 0.215 177.424 177.300 -0.152 0.000 1.163 482 P CA 1.283 64.042 63.100 -0.569 0.000 0.889 482 P CB -0.159 30.977 31.700 -0.940 0.000 0.790 483 F N 0.046 119.844 119.950 -0.254 0.000 2.563 483 F HA 0.090 4.617 4.527 0.000 0.000 0.363 483 F C 1.707 177.526 175.800 0.032 0.000 1.123 483 F CA -0.920 57.000 58.000 -0.134 0.000 1.307 483 F CB -0.819 38.152 39.000 -0.048 0.000 1.115 483 F HN -0.145 nan 8.300 nan 0.000 0.592 484 R N 0.000 120.583 120.500 0.138 0.000 2.786 484 R HA 0.000 4.340 4.340 0.000 0.000 0.208 484 R CA 0.000 56.107 56.100 0.012 0.000 0.921 484 R CB 0.000 29.879 30.300 -0.702 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535