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 2qa3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFENITAAPA XXXXXXADLF RADXXXXXIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE TTKNYLGIDG IPEFGRCTQE LLFGKGSALI NDKRARTAQT DATA SEQUENCE PGGTGALRVA ADFLAKNTSV KRVWVSNPSW PNHKSVFNSA GLEVREYAYY DATA SEQUENCE DAENHTLDFD ALINSLNEAQ AGDVVLFHGC CHNPTGIDPT LEQWQTLAQL DATA SEQUENCE SVEKGWLPLF DFAYQGFARG LEEDAEGLRA FAAMHKELIV ASSYSXNFGL DATA SEQUENCE YNERVGACTL VAADSETVDR AFSQMKAAIR ANYSNPPAHG ASVVATILSN DATA SEQUENCE DALRAIWEQE LTDMRQRIQR MRQLFVNTLQ EKGANRDFSF IIKQNGMFSF DATA SEQUENCE SGLTKEQVLR LREEFGVYAV ASGRVNVAGM TPDNMAPLCE AIVAVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.120 55.300 -0.301 0.000 0.988 1 M CB 0.000 32.281 32.600 -0.532 0.000 1.302 2 F N 1.872 121.821 119.950 -0.003 0.000 2.721 2 F HA 0.266 4.810 4.527 0.029 0.000 0.301 2 F C 2.209 178.007 175.800 -0.003 0.000 1.096 2 F CA 0.555 58.553 58.000 -0.003 0.000 1.308 2 F CB -0.436 38.562 39.000 -0.003 0.000 1.086 2 F HN 0.242 nan 8.300 nan 0.000 0.587 3 E N 0.191 120.468 120.200 0.128 0.000 2.209 3 E HA -0.199 4.168 4.350 0.028 0.000 0.196 3 E C 0.397 177.035 176.600 0.063 0.000 0.993 3 E CA 1.308 57.754 56.400 0.078 0.000 0.819 3 E CB -0.488 29.232 29.700 0.032 0.000 0.745 3 E HN 0.304 nan 8.360 nan 0.000 0.477 4 N N 0.544 119.283 118.700 0.065 0.000 2.203 4 N HA 0.233 4.990 4.740 0.028 0.000 0.207 4 N C 0.158 175.696 175.510 0.046 0.000 1.130 4 N CA -0.126 52.951 53.050 0.045 0.000 0.861 4 N CB 0.692 39.198 38.487 0.031 0.000 1.005 4 N HN 0.198 nan 8.380 nan 0.000 0.507 5 I N 1.861 122.470 120.570 0.065 0.000 2.618 5 I HA -0.048 4.139 4.170 0.028 0.000 0.284 5 I C 0.850 176.979 176.117 0.020 0.000 1.146 5 I CA 0.139 61.465 61.300 0.044 0.000 1.425 5 I CB 0.456 38.482 38.000 0.042 0.000 1.383 5 I HN 0.026 nan 8.210 nan 0.000 0.562 6 T N 3.576 118.135 114.554 0.009 0.000 2.856 6 T HA 0.591 4.958 4.350 0.028 0.000 0.292 6 T C 0.191 174.885 174.700 -0.010 0.000 0.980 6 T CA -1.042 61.058 62.100 -0.000 0.000 1.091 6 T CB 1.427 70.294 68.868 -0.002 0.000 0.936 6 T HN 0.676 nan 8.240 nan 0.000 0.503 7 A N 2.647 125.460 122.820 -0.012 0.000 2.531 7 A HA 0.564 4.901 4.320 0.028 0.000 0.236 7 A C 1.045 178.615 177.584 -0.024 0.000 1.062 7 A CA -0.257 51.769 52.037 -0.019 0.000 0.760 7 A CB -0.741 18.249 19.000 -0.015 0.000 0.995 7 A HN 1.524 nan 8.150 nan 0.000 0.501 8 A N 3.388 126.190 122.820 -0.031 0.000 2.466 8 A HA 0.496 4.833 4.320 0.028 0.000 0.238 8 A C -1.870 175.695 177.584 -0.032 0.000 1.074 8 A CA -0.814 51.202 52.037 -0.035 0.000 0.774 8 A CB -0.887 18.088 19.000 -0.042 0.000 1.015 8 A HN 0.722 nan 8.150 nan 0.000 0.498 9 P HA 0.298 nan 4.420 nan 0.000 0.264 9 P C 0.399 177.680 177.300 -0.032 0.000 1.193 9 P CA 0.576 63.657 63.100 -0.032 0.000 0.763 9 P CB 0.399 32.076 31.700 -0.039 0.000 0.810 18 D N 0.848 121.293 120.400 0.074 0.000 2.117 18 D HA -0.056 4.601 4.640 0.028 0.000 0.197 18 D C 1.865 178.203 176.300 0.062 0.000 0.987 18 D CA 1.447 55.480 54.000 0.055 0.000 0.829 18 D CB -0.129 40.697 40.800 0.043 0.000 0.961 18 D HN 0.478 nan 8.370 nan 0.000 0.460 19 L N -0.286 121.011 121.223 0.123 0.000 2.093 19 L HA -0.124 4.233 4.340 0.028 0.000 0.208 19 L C 2.279 179.236 176.870 0.144 0.000 1.085 19 L CA 0.562 55.510 54.840 0.180 0.000 0.755 19 L CB -0.336 41.905 42.059 0.304 0.000 0.904 19 L HN -0.027 nan 8.230 nan 0.000 0.435 20 F N 0.935 120.767 119.950 -0.197 0.000 2.095 20 F HA -0.227 4.316 4.527 0.027 0.000 0.298 20 F C 2.686 178.321 175.800 -0.276 0.000 1.104 20 F CA 1.557 59.168 58.000 -0.648 0.000 1.232 20 F CB -0.246 38.254 39.000 -0.834 0.000 0.987 20 F HN -0.131 nan 8.300 nan 0.000 0.475 21 R N 0.208 120.566 120.500 -0.238 0.000 2.083 21 R HA -0.137 4.220 4.340 0.028 0.000 0.237 21 R C 2.359 178.528 176.300 -0.218 0.000 1.137 21 R CA 1.388 57.338 56.100 -0.250 0.000 0.951 21 R CB -1.084 29.172 30.300 -0.073 0.000 0.851 21 R HN 0.376 nan 8.270 nan 0.000 0.434 22 A N 1.569 124.320 122.820 -0.115 0.000 2.234 22 A HA -0.151 4.186 4.320 0.028 0.000 0.216 22 A C 0.271 177.802 177.584 -0.088 0.000 1.167 22 A CA 1.216 53.210 52.037 -0.072 0.000 0.698 22 A CB -0.707 18.284 19.000 -0.015 0.000 0.779 22 A HN 0.671 nan 8.150 nan 0.000 0.475 30 N N 6.146 124.672 118.700 -0.291 0.000 2.527 30 N HA 0.470 5.227 4.740 0.028 0.000 0.236 30 N C -0.110 175.246 175.510 -0.257 0.000 0.999 30 N CA -0.273 52.423 53.050 -0.589 0.000 0.935 30 N CB 0.969 38.640 38.487 -1.361 0.000 1.132 30 N HN 0.588 nan 8.380 nan 0.000 0.511 31 L N 1.411 122.568 121.223 -0.108 0.000 2.741 31 L HA 0.331 4.688 4.340 0.028 0.000 0.237 31 L C 1.739 178.604 176.870 -0.008 0.000 1.178 31 L CA -0.150 54.655 54.840 -0.059 0.000 0.973 31 L CB 0.377 42.414 42.059 -0.036 0.000 1.255 31 L HN 0.489 nan 8.230 nan 0.000 0.498 32 G N 0.190 108.967 108.800 -0.038 0.000 2.880 32 G HA2 0.157 4.134 3.960 0.028 0.000 0.209 32 G HA3 0.157 4.134 3.960 0.028 0.000 0.209 32 G C 0.345 175.271 174.900 0.043 0.000 1.157 32 G CA 0.229 45.336 45.100 0.012 0.000 0.779 32 G HN 0.257 nan 8.290 nan 0.000 0.539 33 I N -1.833 118.788 120.570 0.085 0.000 2.994 33 I HA 0.567 4.754 4.170 0.028 0.000 0.306 33 I C 0.455 176.779 176.117 0.345 0.000 1.195 33 I CA -1.286 60.107 61.300 0.155 0.000 1.001 33 I CB 2.072 40.100 38.000 0.046 0.000 1.244 33 I HN -0.097 nan 8.210 nan 0.000 0.437 34 G N 4.835 113.956 108.800 0.536 0.000 3.471 34 G HA2 0.384 4.361 3.960 0.028 0.000 0.254 34 G HA3 0.384 4.361 3.960 0.028 0.000 0.254 34 G C -0.545 174.465 174.900 0.183 0.000 1.199 34 G CA 0.010 45.486 45.100 0.625 0.000 1.683 34 G HN 0.242 nan 8.290 nan 0.000 0.625 35 V N 0.646 120.580 119.914 0.033 0.000 2.459 35 V HA 0.284 4.421 4.120 0.028 0.000 0.295 35 V C -0.394 175.696 176.094 -0.008 0.000 1.029 35 V CA -1.347 60.910 62.300 -0.073 0.000 0.874 35 V CB 1.413 33.058 31.823 -0.297 0.000 0.985 35 V HN 0.461 nan 8.190 nan 0.000 0.438 36 Y N 5.302 125.637 120.300 0.058 0.000 2.411 36 Y HA 0.352 4.918 4.550 0.026 0.000 0.333 36 Y C 0.339 176.264 175.900 0.042 0.000 1.186 36 Y CA 0.327 58.464 58.100 0.062 0.000 1.381 36 Y CB 0.466 39.050 38.460 0.206 0.000 1.273 36 Y HN 0.550 nan 8.280 nan 0.000 0.546 37 K N 4.850 124.734 120.400 -0.859 0.000 2.371 37 K HA 0.215 4.552 4.320 0.028 0.000 0.251 37 K C -0.950 175.075 176.600 -0.959 0.000 0.934 37 K CA -1.062 54.843 56.287 -0.637 0.000 0.798 37 K CB 1.360 33.663 32.500 -0.329 0.000 1.204 37 K HN 0.767 nan 8.250 nan 0.000 0.427 38 D N 0.198 120.372 120.400 -0.378 0.000 2.440 38 D HA -0.058 4.599 4.640 0.028 0.000 0.269 38 D C 0.756 176.992 176.300 -0.107 0.000 1.249 38 D CA -0.207 53.717 54.000 -0.126 0.000 1.055 38 D CB 0.434 41.300 40.800 0.110 0.000 1.104 38 D HN 0.553 nan 8.370 nan 0.000 0.561 39 E N -1.528 118.661 120.200 -0.018 0.000 2.338 39 E HA -0.147 4.220 4.350 0.028 0.000 0.197 39 E C 1.122 177.711 176.600 -0.018 0.000 1.007 39 E CA 1.315 57.705 56.400 -0.017 0.000 0.849 39 E CB -0.066 29.640 29.700 0.010 0.000 0.774 39 E HN 0.635 nan 8.360 nan 0.000 0.506 40 T N -3.887 110.660 114.554 -0.012 0.000 3.086 40 T HA 0.266 4.633 4.350 0.028 0.000 0.250 40 T C 1.248 175.939 174.700 -0.016 0.000 1.074 40 T CA 0.520 62.616 62.100 -0.005 0.000 0.988 40 T CB 0.620 69.494 68.868 0.009 0.000 0.988 40 T HN 0.201 nan 8.240 nan 0.000 0.530 41 G N 1.190 109.964 108.800 -0.044 0.000 2.136 41 G HA2 -0.213 3.764 3.960 0.028 0.000 0.242 41 G HA3 -0.213 3.764 3.960 0.028 0.000 0.242 41 G C -0.166 174.707 174.900 -0.045 0.000 0.989 41 G CA 0.129 45.196 45.100 -0.054 0.000 0.682 41 G HN 0.690 nan 8.290 nan 0.000 0.522 42 K N -0.279 120.102 120.400 -0.032 0.000 2.238 42 K HA 0.696 5.033 4.320 0.028 0.000 0.239 42 K C -0.433 176.175 176.600 0.013 0.000 0.987 42 K CA -0.588 55.699 56.287 -0.001 0.000 0.857 42 K CB 1.539 34.055 32.500 0.027 0.000 1.154 42 K HN 0.019 nan 8.250 nan 0.000 0.439 43 T N 3.570 118.154 114.554 0.049 0.000 3.154 43 T HA 0.245 4.612 4.350 0.028 0.000 0.381 43 T C -2.241 172.558 174.700 0.165 0.000 1.368 43 T CA -1.347 60.828 62.100 0.126 0.000 1.155 43 T CB 0.463 69.374 68.868 0.071 0.000 1.120 43 T HN 0.435 nan 8.240 nan 0.000 0.570 44 P HA 0.358 nan 4.420 nan 0.000 0.276 44 P C -0.301 177.108 177.300 0.181 0.000 1.252 44 P CA -0.502 62.690 63.100 0.154 0.000 0.802 44 P CB 0.795 32.579 31.700 0.139 0.000 1.035 45 V N 1.908 121.911 119.914 0.148 0.000 2.555 45 V HA -0.009 4.128 4.120 0.028 0.000 0.286 45 V C 0.986 177.163 176.094 0.138 0.000 1.044 45 V CA -0.374 62.018 62.300 0.152 0.000 1.026 45 V CB 0.113 32.013 31.823 0.128 0.000 0.981 45 V HN 0.362 nan 8.190 nan 0.000 0.480 46 L N 4.511 125.823 121.223 0.148 0.000 2.483 46 L HA 0.072 4.429 4.340 0.028 0.000 0.276 46 L C 1.759 178.694 176.870 0.109 0.000 1.213 46 L CA 0.996 55.912 54.840 0.126 0.000 0.843 46 L CB 0.318 42.465 42.059 0.148 0.000 1.107 46 L HN 0.795 nan 8.230 nan 0.000 0.487 47 T N -0.134 114.471 114.554 0.085 0.000 2.746 47 T HA -0.177 4.190 4.350 0.028 0.000 0.267 47 T C 1.904 176.652 174.700 0.079 0.000 1.039 47 T CA 1.657 63.801 62.100 0.072 0.000 1.142 47 T CB -0.132 68.767 68.868 0.052 0.000 0.866 47 T HN 0.866 nan 8.240 nan 0.000 0.444 48 S N 1.371 117.128 115.700 0.096 0.000 2.383 48 S HA -0.121 4.366 4.470 0.028 0.000 0.229 48 S C 2.151 176.812 174.600 0.102 0.000 1.030 48 S CA 1.207 59.472 58.200 0.108 0.000 1.002 48 S CB -1.017 62.286 63.200 0.172 0.000 0.829 48 S HN 0.312 nan 8.310 nan 0.000 0.467 49 V N 2.327 122.315 119.914 0.124 0.000 2.307 49 V HA -0.123 4.014 4.120 0.028 0.000 0.245 49 V C 2.869 179.013 176.094 0.083 0.000 1.045 49 V CA 1.802 64.165 62.300 0.104 0.000 1.024 49 V CB -0.635 31.270 31.823 0.136 0.000 0.651 49 V HN 0.395 nan 8.190 nan 0.000 0.449 50 K N 0.471 120.925 120.400 0.091 0.000 2.063 50 K HA -0.190 4.147 4.320 0.028 0.000 0.208 50 K C 2.139 178.785 176.600 0.077 0.000 1.048 50 K CA 1.520 57.858 56.287 0.085 0.000 0.928 50 K CB -0.394 32.152 32.500 0.077 0.000 0.713 50 K HN 0.466 nan 8.250 nan 0.000 0.442 51 K N 0.293 120.735 120.400 0.069 0.000 2.057 51 K HA -0.088 4.249 4.320 0.028 0.000 0.207 51 K C 2.213 178.860 176.600 0.079 0.000 1.049 51 K CA 1.292 57.619 56.287 0.066 0.000 0.931 51 K CB -0.160 32.370 32.500 0.050 0.000 0.714 51 K HN 0.114 nan 8.250 nan 0.000 0.440 52 A N 1.669 124.523 122.820 0.057 0.000 1.898 52 A HA -0.200 4.137 4.320 0.028 0.000 0.216 52 A C 1.894 179.531 177.584 0.089 0.000 1.181 52 A CA 1.452 53.520 52.037 0.052 0.000 0.620 52 A CB -0.367 18.622 19.000 -0.019 0.000 0.819 52 A HN 0.287 nan 8.150 nan 0.000 0.442 53 E N -0.911 119.327 120.200 0.064 0.000 2.110 53 E HA -0.262 4.105 4.350 0.028 0.000 0.193 53 E C 2.205 178.871 176.600 0.111 0.000 0.988 53 E CA 1.364 57.822 56.400 0.097 0.000 0.804 53 E CB -0.116 29.677 29.700 0.155 0.000 0.745 53 E HN 0.746 nan 8.360 nan 0.000 0.458 54 Q N 0.325 120.187 119.800 0.103 0.000 2.050 54 Q HA -0.234 4.123 4.340 0.028 0.000 0.202 54 Q C 1.911 177.962 176.000 0.086 0.000 0.980 54 Q CA 1.639 57.493 55.803 0.085 0.000 0.840 54 Q CB -0.426 28.362 28.738 0.083 0.000 0.898 54 Q HN 0.428 nan 8.270 nan 0.000 0.424 55 Y N 0.189 120.493 120.300 0.005 0.000 2.128 55 Y HA -0.240 4.326 4.550 0.027 0.000 0.284 55 Y C 1.658 177.554 175.900 -0.006 0.000 1.154 55 Y CA 1.931 60.029 58.100 -0.004 0.000 1.149 55 Y CB -0.145 38.307 38.460 -0.014 0.000 0.976 55 Y HN 0.152 nan 8.280 nan 0.000 0.505 56 L N -0.573 120.656 121.223 0.010 0.000 2.046 56 L HA -0.224 4.133 4.340 0.028 0.000 0.208 56 L C 2.453 179.267 176.870 -0.095 0.000 1.077 56 L CA 1.222 56.019 54.840 -0.073 0.000 0.747 56 L CB -0.798 41.276 42.059 0.025 0.000 0.896 56 L HN 0.353 nan 8.230 nan 0.000 0.432 57 L N 0.129 121.333 121.223 -0.032 0.000 2.046 57 L HA -0.213 4.144 4.340 0.028 0.000 0.208 57 L C 2.338 179.158 176.870 -0.083 0.000 1.077 57 L CA 1.814 56.635 54.840 -0.032 0.000 0.747 57 L CB -0.426 41.634 42.059 0.001 0.000 0.896 57 L HN 0.207 nan 8.230 nan 0.000 0.432 58 E N -0.954 119.171 120.200 -0.126 0.000 2.208 58 E HA -0.124 4.242 4.350 0.028 0.000 0.193 58 E C 1.372 177.849 176.600 -0.205 0.000 0.988 58 E CA 1.309 57.622 56.400 -0.144 0.000 0.828 58 E CB 0.001 29.625 29.700 -0.128 0.000 0.763 58 E HN 0.631 nan 8.360 nan 0.000 0.478 59 N N -0.118 118.386 118.700 -0.327 0.000 2.332 59 N HA 0.012 4.769 4.740 0.028 0.000 0.190 59 N C -0.170 175.212 175.510 -0.213 0.000 1.117 59 N CA -0.109 52.733 53.050 -0.345 0.000 0.883 59 N CB 0.695 38.775 38.487 -0.679 0.000 1.089 59 N HN -0.024 nan 8.380 nan 0.000 0.480 60 E N 0.894 120.992 120.200 -0.171 0.000 2.415 60 E HA 0.002 4.369 4.350 0.028 0.000 0.263 60 E C 0.324 176.879 176.600 -0.075 0.000 0.995 60 E CA 0.403 56.745 56.400 -0.097 0.000 0.915 60 E CB 0.519 30.180 29.700 -0.065 0.000 0.951 60 E HN 0.308 nan 8.360 nan 0.000 0.449 61 T N 0.046 114.565 114.554 -0.058 0.000 3.040 61 T HA 0.169 4.536 4.350 0.028 0.000 0.266 61 T C 0.325 175.001 174.700 -0.041 0.000 1.005 61 T CA -0.204 61.868 62.100 -0.047 0.000 0.906 61 T CB 0.716 69.560 68.868 -0.040 0.000 1.082 61 T HN 0.307 nan 8.240 nan 0.000 0.531 62 T N 0.366 114.895 114.554 -0.042 0.000 2.840 62 T HA 0.443 4.810 4.350 0.028 0.000 0.317 62 T C -1.125 173.542 174.700 -0.054 0.000 1.401 62 T CA -0.714 61.359 62.100 -0.046 0.000 1.028 62 T CB 1.593 70.438 68.868 -0.038 0.000 1.317 62 T HN -0.163 nan 8.240 nan 0.000 0.495 63 K N 2.201 122.555 120.400 -0.076 0.000 2.498 63 K HA 0.256 4.593 4.320 0.028 0.000 0.207 63 K C 0.189 176.699 176.600 -0.150 0.000 1.033 63 K CA -0.449 55.780 56.287 -0.098 0.000 1.138 63 K CB -0.117 32.317 32.500 -0.109 0.000 0.860 63 K HN 0.417 nan 8.250 nan 0.000 0.490 64 N N 1.589 120.219 118.700 -0.118 0.000 2.293 64 N HA -0.118 4.639 4.740 0.028 0.000 0.253 64 N C -0.087 175.375 175.510 -0.080 0.000 1.248 64 N CA 0.581 53.559 53.050 -0.121 0.000 0.845 64 N CB 0.057 38.527 38.487 -0.029 0.000 1.073 64 N HN 0.028 nan 8.380 nan 0.000 0.464 65 Y N 1.190 121.490 120.300 -0.001 0.000 2.904 65 Y HA -0.108 4.461 4.550 0.032 0.000 0.336 65 Y C 1.252 177.153 175.900 0.001 0.000 1.263 65 Y CA 0.299 58.400 58.100 0.002 0.000 1.547 65 Y CB 0.039 38.501 38.460 0.004 0.000 1.272 65 Y HN 0.242 nan 8.280 nan 0.000 0.596 66 L N 2.685 124.013 121.223 0.176 0.000 2.472 66 L HA 0.290 4.647 4.340 0.028 0.000 0.260 66 L C 1.329 178.260 176.870 0.101 0.000 1.209 66 L CA -0.330 54.572 54.840 0.103 0.000 0.817 66 L CB 0.093 42.187 42.059 0.057 0.000 1.106 66 L HN 0.831 nan 8.230 nan 0.000 0.479 67 G N 0.388 109.229 108.800 0.067 0.000 2.690 67 G HA2 0.131 4.108 3.960 0.028 0.000 0.239 67 G HA3 0.131 4.108 3.960 0.028 0.000 0.239 67 G C 0.961 175.884 174.900 0.039 0.000 1.233 67 G CA -0.409 44.720 45.100 0.048 0.000 0.847 67 G HN 0.685 nan 8.290 nan 0.000 0.588 68 I N 0.334 120.906 120.570 0.003 0.000 2.264 68 I HA -0.173 4.014 4.170 0.028 0.000 0.248 68 I C 2.061 178.187 176.117 0.015 0.000 1.111 68 I CA 1.690 62.971 61.300 -0.032 0.000 1.382 68 I CB -0.093 37.846 38.000 -0.102 0.000 1.060 68 I HN 0.597 nan 8.210 nan 0.000 0.418 69 D N 0.319 120.756 120.400 0.062 0.000 2.340 69 D HA 0.177 4.834 4.640 0.028 0.000 0.220 69 D C 1.103 177.492 176.300 0.149 0.000 1.039 69 D CA 0.760 54.855 54.000 0.159 0.000 0.866 69 D CB -0.271 40.735 40.800 0.343 0.000 0.913 69 D HN 0.373 nan 8.370 nan 0.000 0.523 70 G N 0.749 109.602 108.800 0.088 0.000 2.542 70 G HA2 -0.241 3.735 3.960 0.028 0.000 0.235 70 G HA3 -0.241 3.735 3.960 0.028 0.000 0.235 70 G C -0.421 174.504 174.900 0.042 0.000 1.286 70 G CA -0.314 44.804 45.100 0.031 0.000 0.904 70 G HN 0.315 nan 8.290 nan 0.000 0.577 71 I N 2.792 123.361 120.570 -0.002 0.000 2.436 71 I HA 0.176 4.363 4.170 0.028 0.000 0.289 71 I C -0.945 175.237 176.117 0.107 0.000 1.083 71 I CA -1.468 59.853 61.300 0.035 0.000 1.372 71 I CB 1.524 39.521 38.000 -0.004 0.000 1.408 71 I HN 0.287 nan 8.210 nan 0.000 0.516 72 P HA -0.229 nan 4.420 nan 0.000 0.215 72 P C 1.443 178.782 177.300 0.066 0.000 1.157 72 P CA 1.092 64.236 63.100 0.074 0.000 0.874 72 P CB 0.284 32.012 31.700 0.047 0.000 0.790 73 E N -1.085 119.145 120.200 0.050 0.000 2.118 73 E HA -0.213 4.154 4.350 0.028 0.000 0.195 73 E C 1.762 178.373 176.600 0.019 0.000 0.992 73 E CA 1.115 57.525 56.400 0.018 0.000 0.804 73 E CB -1.166 28.534 29.700 0.000 0.000 0.741 73 E HN 0.162 nan 8.360 nan 0.000 0.458 74 F N 0.132 120.022 119.950 -0.101 0.000 2.126 74 F HA -0.076 4.467 4.527 0.027 0.000 0.299 74 F C 2.028 177.779 175.800 -0.082 0.000 1.096 74 F CA 2.112 60.029 58.000 -0.137 0.000 1.255 74 F CB -0.708 38.212 39.000 -0.133 0.000 0.997 74 F HN 0.122 nan 8.300 nan 0.000 0.479 75 G N 0.219 109.096 108.800 0.128 0.000 2.421 75 G HA2 -0.241 3.736 3.960 0.028 0.000 0.216 75 G HA3 -0.241 3.736 3.960 0.028 0.000 0.216 75 G C 1.814 176.669 174.900 -0.075 0.000 1.171 75 G CA 0.778 45.898 45.100 0.033 0.000 0.775 75 G HN 0.321 nan 8.290 nan 0.000 0.543 76 R N -0.555 119.911 120.500 -0.056 0.000 2.073 76 R HA -0.057 4.299 4.340 0.028 0.000 0.234 76 R C 2.723 178.959 176.300 -0.106 0.000 1.134 76 R CA 1.391 57.453 56.100 -0.063 0.000 0.952 76 R CB -0.768 29.507 30.300 -0.041 0.000 0.850 76 R HN 0.386 nan 8.270 nan 0.000 0.433 77 C N -0.058 119.148 119.300 -0.157 0.000 2.425 77 C HA -0.079 4.398 4.460 0.028 0.000 0.277 77 C C 2.736 177.588 174.990 -0.231 0.000 1.280 77 C CA 0.999 59.901 59.018 -0.194 0.000 1.744 77 C CB -0.838 26.750 27.740 -0.253 0.000 1.989 77 C HN 0.548 nan 8.230 nan 0.000 0.491 78 T N 0.598 114.958 114.554 -0.324 0.000 2.708 78 T HA -0.223 4.144 4.350 0.028 0.000 0.266 78 T C 1.840 176.387 174.700 -0.255 0.000 1.037 78 T CA 1.517 63.441 62.100 -0.293 0.000 1.146 78 T CB -0.325 68.316 68.868 -0.378 0.000 0.865 78 T HN 0.647 nan 8.240 nan 0.000 0.435 79 Q N 0.493 120.185 119.800 -0.181 0.000 2.124 79 Q HA -0.123 4.234 4.340 0.028 0.000 0.202 79 Q C 2.427 178.365 176.000 -0.104 0.000 0.977 79 Q CA 1.202 56.936 55.803 -0.114 0.000 0.850 79 Q CB -0.135 28.641 28.738 0.065 0.000 0.901 79 Q HN 0.635 nan 8.270 nan 0.000 0.429 80 E N 0.605 120.755 120.200 -0.084 0.000 2.077 80 E HA -0.164 4.203 4.350 0.028 0.000 0.193 80 E C 2.107 178.643 176.600 -0.107 0.000 0.989 80 E CA 0.711 57.075 56.400 -0.060 0.000 0.800 80 E CB -0.080 29.591 29.700 -0.048 0.000 0.746 80 E HN 0.340 nan 8.360 nan 0.000 0.452 81 L N 0.683 121.817 121.223 -0.149 0.000 2.046 81 L HA -0.215 4.142 4.340 0.028 0.000 0.208 81 L C 2.450 179.136 176.870 -0.307 0.000 1.077 81 L CA 1.009 55.754 54.840 -0.158 0.000 0.747 81 L CB -0.253 41.744 42.059 -0.104 0.000 0.896 81 L HN 0.185 nan 8.230 nan 0.000 0.432 82 L N -1.961 118.955 121.223 -0.512 0.000 2.044 82 L HA -0.149 4.208 4.340 0.028 0.000 0.205 82 L C 2.028 178.489 176.870 -0.682 0.000 1.075 82 L CA 1.151 55.480 54.840 -0.851 0.000 0.747 82 L CB -0.291 40.942 42.059 -1.377 0.000 0.903 82 L HN 0.161 nan 8.230 nan 0.000 0.435 83 F N -0.550 119.293 119.950 -0.177 0.000 2.717 83 F HA 0.427 4.972 4.527 0.029 0.000 0.297 83 F C 1.199 176.937 175.800 -0.102 0.000 1.113 83 F CA -0.018 57.900 58.000 -0.137 0.000 1.319 83 F CB -0.172 38.761 39.000 -0.113 0.000 1.097 83 F HN 0.044 nan 8.300 nan 0.000 0.595 84 G N 1.583 110.410 108.800 0.045 0.000 2.788 84 G HA2 -0.196 3.781 3.960 0.028 0.000 0.686 84 G HA3 -0.196 3.781 3.960 0.028 0.000 0.686 84 G C -0.474 174.442 174.900 0.027 0.000 1.147 84 G CA -0.924 44.187 45.100 0.018 0.000 0.755 84 G HN 0.284 nan 8.290 nan 0.000 0.634 85 K N 0.786 121.189 120.400 0.005 0.000 2.484 85 K HA 0.415 4.752 4.320 0.028 0.000 0.280 85 K C 1.633 178.236 176.600 0.004 0.000 1.013 85 K CA 1.446 57.734 56.287 0.002 0.000 1.029 85 K CB -0.080 32.417 32.500 -0.005 0.000 0.902 85 K HN 2.420 nan 8.250 nan 0.000 0.481 86 G N 2.123 110.924 108.800 0.001 0.000 2.162 86 G HA2 -0.322 3.655 3.960 0.028 0.000 0.260 86 G HA3 -0.322 3.655 3.960 0.028 0.000 0.260 86 G C 0.111 175.007 174.900 -0.006 0.000 0.976 86 G CA 0.485 45.583 45.100 -0.004 0.000 0.655 86 G HN 0.794 nan 8.290 nan 0.000 0.533 87 S N 0.223 115.926 115.700 0.004 0.000 2.558 87 S HA 0.463 4.950 4.470 0.028 0.000 0.293 87 S C 1.963 176.537 174.600 -0.042 0.000 1.292 87 S CA 0.712 58.907 58.200 -0.009 0.000 1.063 87 S CB 0.839 64.055 63.200 0.026 0.000 0.831 87 S HN 1.719 nan 8.310 nan 0.000 0.499 88 A N 5.055 127.840 122.820 -0.057 0.000 1.978 88 A HA -0.038 4.299 4.320 0.028 0.000 0.220 88 A C 1.973 179.495 177.584 -0.103 0.000 1.170 88 A CA 1.349 53.346 52.037 -0.068 0.000 0.636 88 A CB -0.623 18.341 19.000 -0.060 0.000 0.810 88 A HN 0.805 nan 8.150 nan 0.000 0.448 89 L N -0.423 120.697 121.223 -0.171 0.000 2.083 89 L HA -0.132 4.225 4.340 0.028 0.000 0.209 89 L C 2.344 179.100 176.870 -0.190 0.000 1.083 89 L CA 1.471 56.156 54.840 -0.260 0.000 0.752 89 L CB -0.400 41.317 42.059 -0.570 0.000 0.899 89 L HN 0.415 nan 8.230 nan 0.000 0.433 90 I N -1.181 119.314 120.570 -0.124 0.000 2.235 90 I HA -0.242 3.945 4.170 0.028 0.000 0.241 90 I C 2.243 178.329 176.117 -0.051 0.000 1.085 90 I CA 1.074 62.340 61.300 -0.057 0.000 1.378 90 I CB -0.345 37.654 38.000 -0.001 0.000 1.076 90 I HN 0.301 nan 8.210 nan 0.000 0.415 91 N N 1.286 119.958 118.700 -0.047 0.000 2.094 91 N HA -0.229 4.528 4.740 0.028 0.000 0.191 91 N C 1.183 176.669 175.510 -0.040 0.000 1.023 91 N CA 1.715 54.742 53.050 -0.037 0.000 0.857 91 N CB -0.115 38.352 38.487 -0.033 0.000 1.013 91 N HN 0.208 nan 8.380 nan 0.000 0.426 92 D N 0.159 120.527 120.400 -0.053 0.000 2.328 92 D HA 0.032 4.688 4.640 0.028 0.000 0.226 92 D C -0.096 176.173 176.300 -0.051 0.000 1.066 92 D CA 0.201 54.172 54.000 -0.048 0.000 0.861 92 D CB -0.012 40.757 40.800 -0.053 0.000 0.912 92 D HN 0.325 nan 8.370 nan 0.000 0.521 93 K N -0.031 120.334 120.400 -0.057 0.000 3.077 93 K HA -0.243 4.093 4.320 0.028 0.000 0.264 93 K C 0.748 177.307 176.600 -0.069 0.000 1.008 93 K CA 0.233 56.485 56.287 -0.059 0.000 0.740 93 K CB -1.146 31.329 32.500 -0.042 0.000 1.273 93 K HN 0.204 nan 8.250 nan 0.000 0.477 94 R N -0.192 120.253 120.500 -0.091 0.000 2.300 94 R HA 0.180 4.537 4.340 0.028 0.000 0.199 94 R C 0.509 176.746 176.300 -0.106 0.000 0.920 94 R CA 0.640 56.685 56.100 -0.091 0.000 1.046 94 R CB 0.645 30.881 30.300 -0.106 0.000 0.984 94 R HN 0.311 nan 8.270 nan 0.000 0.493 95 A N 1.040 123.787 122.820 -0.122 0.000 2.355 95 A HA 0.655 4.992 4.320 0.028 0.000 0.317 95 A C -0.729 176.750 177.584 -0.175 0.000 1.094 95 A CA -0.788 51.185 52.037 -0.106 0.000 0.764 95 A CB 1.240 20.221 19.000 -0.033 0.000 1.230 95 A HN -0.025 nan 8.150 nan 0.000 0.448 96 R N 0.917 121.237 120.500 -0.300 0.000 2.621 96 R HA 0.691 5.048 4.340 0.028 0.000 0.292 96 R C -1.254 174.703 176.300 -0.572 0.000 0.969 96 R CA -0.379 55.311 56.100 -0.682 0.000 0.887 96 R CB 1.911 31.341 30.300 -1.451 0.000 1.180 96 R HN 0.712 nan 8.270 nan 0.000 0.450 97 T N 1.135 115.455 114.554 -0.390 0.000 2.812 97 T HA 0.594 4.961 4.350 0.028 0.000 0.282 97 T C -0.601 174.243 174.700 0.240 0.000 0.990 97 T CA -0.579 61.510 62.100 -0.019 0.000 0.960 97 T CB 1.816 70.699 68.868 0.026 0.000 0.948 97 T HN 0.588 nan 8.240 nan 0.000 0.438 98 A N 3.240 126.308 122.820 0.413 0.000 2.260 98 A HA 0.533 4.870 4.320 0.028 0.000 0.314 98 A C 0.248 178.017 177.584 0.309 0.000 1.257 98 A CA -0.688 51.588 52.037 0.398 0.000 0.871 98 A CB 0.551 19.736 19.000 0.307 0.000 1.166 98 A HN 0.809 nan 8.150 nan 0.000 0.522 99 Q N 1.980 121.944 119.800 0.273 0.000 2.300 99 Q HA 0.309 4.666 4.340 0.028 0.000 0.280 99 Q C -0.004 176.055 176.000 0.098 0.000 1.033 99 Q CA 0.706 56.597 55.803 0.147 0.000 0.903 99 Q CB 0.384 28.990 28.738 -0.220 0.000 1.195 99 Q HN 0.817 nan 8.270 nan 0.000 0.386 100 T N 0.941 115.541 114.554 0.077 0.000 2.916 100 T HA 0.578 4.945 4.350 0.028 0.000 0.292 100 T C -2.698 171.932 174.700 -0.117 0.000 1.064 100 T CA -2.148 59.970 62.100 0.030 0.000 1.011 100 T CB 1.763 70.694 68.868 0.105 0.000 1.152 100 T HN 0.472 nan 8.240 nan 0.000 0.510 101 P HA 0.394 nan 4.420 nan 0.000 0.256 101 P C 0.746 177.979 177.300 -0.112 0.000 1.688 101 P CA 0.753 63.706 63.100 -0.245 0.000 1.162 101 P CB -0.518 30.935 31.700 -0.411 0.000 1.870 102 G N 2.663 111.433 108.800 -0.050 0.000 2.795 102 G HA2 -0.125 3.852 3.960 0.028 0.000 0.664 102 G HA3 -0.125 3.852 3.960 0.028 0.000 0.664 102 G C 0.927 175.820 174.900 -0.012 0.000 1.381 102 G CA -0.494 44.596 45.100 -0.017 0.000 0.853 102 G HN 0.433 nan 8.290 nan 0.000 0.545 103 G N -1.260 107.510 108.800 -0.051 0.000 2.422 103 G HA2 0.043 4.020 3.960 0.028 0.000 0.218 103 G HA3 0.043 4.020 3.960 0.028 0.000 0.218 103 G C 1.867 176.765 174.900 -0.002 0.000 1.146 103 G CA 2.445 47.507 45.100 -0.063 0.000 0.769 103 G HN 1.275 nan 8.290 nan 0.000 0.547 104 T N 1.006 115.576 114.554 0.027 0.000 2.708 104 T HA -0.053 4.313 4.350 0.028 0.000 0.266 104 T C 2.521 177.264 174.700 0.073 0.000 1.037 104 T CA 1.465 63.640 62.100 0.125 0.000 1.146 104 T CB -0.630 68.353 68.868 0.192 0.000 0.865 104 T HN 0.349 nan 8.240 nan 0.000 0.435 105 G N 1.114 109.937 108.800 0.038 0.000 2.442 105 G HA2 -0.084 3.893 3.960 0.028 0.000 0.219 105 G HA3 -0.084 3.893 3.960 0.028 0.000 0.219 105 G C 1.820 176.779 174.900 0.097 0.000 1.141 105 G CA 0.959 46.083 45.100 0.040 0.000 0.763 105 G HN 0.590 nan 8.290 nan 0.000 0.554 106 A N 0.477 123.351 122.820 0.089 0.000 1.902 106 A HA 0.118 4.455 4.320 0.028 0.000 0.217 106 A C 2.436 180.104 177.584 0.140 0.000 1.181 106 A CA 1.247 53.358 52.037 0.124 0.000 0.623 106 A CB -0.373 18.691 19.000 0.107 0.000 0.818 106 A HN 0.357 nan 8.150 nan 0.000 0.443 107 L N -1.042 120.251 121.223 0.118 0.000 2.046 107 L HA -0.179 4.178 4.340 0.028 0.000 0.208 107 L C 2.750 179.663 176.870 0.070 0.000 1.077 107 L CA 1.710 56.617 54.840 0.113 0.000 0.747 107 L CB -0.385 41.708 42.059 0.056 0.000 0.896 107 L HN 0.421 nan 8.230 nan 0.000 0.432 108 R N 0.192 120.721 120.500 0.049 0.000 2.066 108 R HA -0.102 4.255 4.340 0.028 0.000 0.232 108 R C 2.031 178.408 176.300 0.129 0.000 1.131 108 R CA 1.664 57.795 56.100 0.052 0.000 0.955 108 R CB -0.974 29.357 30.300 0.052 0.000 0.851 108 R HN 0.078 nan 8.270 nan 0.000 0.432 109 V N 1.305 121.315 119.914 0.160 0.000 2.287 109 V HA -0.260 3.877 4.120 0.028 0.000 0.248 109 V C 2.424 178.652 176.094 0.223 0.000 1.053 109 V CA 2.080 64.485 62.300 0.174 0.000 1.027 109 V CB -1.120 30.807 31.823 0.172 0.000 0.646 109 V HN 0.577 nan 8.190 nan 0.000 0.447 110 A N -0.106 122.860 122.820 0.243 0.000 1.883 110 A HA -0.179 4.158 4.320 0.028 0.000 0.217 110 A C 2.429 180.240 177.584 0.379 0.000 1.186 110 A CA 2.393 54.628 52.037 0.331 0.000 0.624 110 A CB -0.853 18.343 19.000 0.327 0.000 0.822 110 A HN 0.600 nan 8.150 nan 0.000 0.444 111 A N -0.211 122.807 122.820 0.331 0.000 1.873 111 A HA -0.165 4.172 4.320 0.028 0.000 0.215 111 A C 1.819 179.534 177.584 0.219 0.000 1.186 111 A CA 1.866 54.101 52.037 0.330 0.000 0.616 111 A CB -0.599 18.591 19.000 0.316 0.000 0.823 111 A HN 0.461 nan 8.150 nan 0.000 0.442 112 D N -0.980 119.533 120.400 0.187 0.000 2.117 112 D HA -0.136 4.521 4.640 0.028 0.000 0.197 112 D C 1.634 178.023 176.300 0.149 0.000 0.987 112 D CA 1.359 55.441 54.000 0.137 0.000 0.829 112 D CB -0.517 40.350 40.800 0.112 0.000 0.961 112 D HN 0.448 nan 8.370 nan 0.000 0.460 113 F N 1.567 121.560 119.950 0.072 0.000 2.065 113 F HA -0.196 4.349 4.527 0.029 0.000 0.298 113 F C 2.107 177.954 175.800 0.078 0.000 1.112 113 F CA 1.365 59.405 58.000 0.067 0.000 1.212 113 F CB -0.515 38.536 39.000 0.085 0.000 0.975 113 F HN -0.103 nan 8.300 nan 0.000 0.476 114 L N -0.061 121.108 121.223 -0.091 0.000 2.056 114 L HA -0.160 4.197 4.340 0.028 0.000 0.207 114 L C 2.851 179.638 176.870 -0.138 0.000 1.078 114 L CA 1.176 55.899 54.840 -0.195 0.000 0.749 114 L CB -1.245 40.849 42.059 0.057 0.000 0.901 114 L HN 0.288 nan 8.230 nan 0.000 0.433 115 A N -0.275 122.525 122.820 -0.032 0.000 1.902 115 A HA -0.172 4.164 4.320 0.028 0.000 0.217 115 A C 2.253 179.807 177.584 -0.051 0.000 1.181 115 A CA 1.486 53.512 52.037 -0.018 0.000 0.623 115 A CB -0.214 18.802 19.000 0.026 0.000 0.818 115 A HN 0.205 nan 8.150 nan 0.000 0.443 116 K N -0.398 119.960 120.400 -0.071 0.000 2.314 116 K HA 0.091 4.428 4.320 0.028 0.000 0.198 116 K C 0.540 177.077 176.600 -0.105 0.000 1.045 116 K CA 0.615 56.864 56.287 -0.064 0.000 0.988 116 K CB -0.052 32.431 32.500 -0.029 0.000 0.783 116 K HN 0.520 nan 8.250 nan 0.000 0.484 117 N N 0.532 119.103 118.700 -0.215 0.000 2.159 117 N HA -0.000 4.757 4.740 0.028 0.000 0.217 117 N C 0.283 175.661 175.510 -0.221 0.000 1.223 117 N CA 0.229 53.136 53.050 -0.238 0.000 0.896 117 N CB 1.483 39.746 38.487 -0.373 0.000 1.064 117 N HN 0.226 nan 8.380 nan 0.000 0.518 118 T N -2.456 111.978 114.554 -0.200 0.000 2.804 118 T HA 0.269 4.636 4.350 0.028 0.000 0.290 118 T C 0.876 175.541 174.700 -0.058 0.000 1.099 118 T CA -0.527 61.502 62.100 -0.119 0.000 1.011 118 T CB 1.519 70.313 68.868 -0.123 0.000 1.291 118 T HN -0.080 nan 8.240 nan 0.000 0.523 119 S N -0.480 115.209 115.700 -0.019 0.000 2.593 119 S HA 0.202 4.688 4.470 0.028 0.000 0.217 119 S C 0.657 175.263 174.600 0.011 0.000 0.966 119 S CA -0.465 57.736 58.200 0.001 0.000 0.914 119 S CB -0.656 62.556 63.200 0.019 0.000 0.776 119 S HN 0.655 nan 8.310 nan 0.000 0.523 120 V N 2.455 122.372 119.914 0.005 0.000 2.617 120 V HA 0.084 4.221 4.120 0.028 0.000 0.304 120 V C 0.975 177.073 176.094 0.006 0.000 1.040 120 V CA 0.672 62.983 62.300 0.018 0.000 1.149 120 V CB 0.669 32.503 31.823 0.019 0.000 0.914 120 V HN 0.499 nan 8.190 nan 0.000 0.487 121 K N 3.833 124.238 120.400 0.008 0.000 2.464 121 K HA 0.348 4.685 4.320 0.028 0.000 0.206 121 K C 0.352 176.927 176.600 -0.042 0.000 1.186 121 K CA -0.072 56.209 56.287 -0.009 0.000 0.990 121 K CB 0.783 33.282 32.500 -0.001 0.000 1.003 121 K HN 0.535 nan 8.250 nan 0.000 0.562 122 R N 0.668 121.135 120.500 -0.055 0.000 2.651 122 R HA 0.451 4.807 4.340 0.028 0.000 0.278 122 R C -1.467 174.724 176.300 -0.183 0.000 1.010 122 R CA -0.686 55.325 56.100 -0.149 0.000 0.896 122 R CB 2.751 32.949 30.300 -0.170 0.000 1.211 122 R HN -0.202 nan 8.270 nan 0.000 0.456 123 V N 2.069 121.779 119.914 -0.340 0.000 2.487 123 V HA 0.395 4.532 4.120 0.028 0.000 0.298 123 V C -1.054 174.784 176.094 -0.427 0.000 1.028 123 V CA -0.865 61.188 62.300 -0.412 0.000 0.860 123 V CB 1.480 32.795 31.823 -0.846 0.000 0.991 123 V HN 0.640 nan 8.190 nan 0.000 0.427 124 W N 4.701 125.824 121.300 -0.294 0.000 2.338 124 W HA 0.641 5.318 4.660 0.028 0.000 0.307 124 W C -0.033 176.413 176.519 -0.122 0.000 1.167 124 W CA -0.483 56.754 57.345 -0.179 0.000 1.208 124 W CB 1.592 30.912 29.460 -0.232 0.000 1.228 124 W HN 0.523 nan 8.180 nan 0.000 0.499 125 V N 1.050 120.979 119.914 0.025 0.000 2.823 125 V HA 0.707 4.843 4.120 0.028 0.000 0.312 125 V C 0.166 175.901 176.094 -0.598 0.000 1.072 125 V CA -1.347 60.848 62.300 -0.175 0.000 0.937 125 V CB 1.189 32.942 31.823 -0.116 0.000 1.013 125 V HN 0.523 nan 8.190 nan 0.000 0.430 126 S N 2.289 117.430 115.700 -0.932 0.000 2.572 126 S HA 0.259 4.746 4.470 0.028 0.000 0.279 126 S C -0.008 174.335 174.600 -0.428 0.000 1.341 126 S CA -0.119 57.397 58.200 -1.139 0.000 1.043 126 S CB 0.327 62.961 63.200 -0.943 0.000 0.887 126 S HN 1.162 nan 8.310 nan 0.000 0.516 127 N N 3.187 121.734 118.700 -0.256 0.000 2.485 127 N HA 0.479 5.236 4.740 0.028 0.000 0.243 127 N C -2.584 172.974 175.510 0.080 0.000 0.987 127 N CA -2.021 51.003 53.050 -0.042 0.000 0.940 127 N CB 0.939 39.431 38.487 0.008 0.000 1.122 127 N HN 0.449 nan 8.380 nan 0.000 0.509 128 P HA 0.348 nan 4.420 nan 0.000 0.280 128 P C -0.714 176.593 177.300 0.011 0.000 1.272 128 P CA -0.448 62.701 63.100 0.082 0.000 0.819 128 P CB 1.712 33.527 31.700 0.192 0.000 1.122 129 S N -0.920 114.793 115.700 0.022 0.000 2.840 129 S HA 0.469 4.956 4.470 0.028 0.000 0.307 129 S C -1.753 172.924 174.600 0.127 0.000 1.180 129 S CA -0.674 57.572 58.200 0.078 0.000 0.846 129 S CB 0.103 63.476 63.200 0.287 0.000 1.233 129 S HN 0.443 nan 8.310 nan 0.000 0.548 130 W N 3.212 124.489 121.300 -0.039 0.000 2.308 130 W HA 0.359 5.036 4.660 0.028 0.000 0.324 130 W C -2.328 174.087 176.519 -0.173 0.000 1.387 130 W CA -1.508 55.713 57.345 -0.205 0.000 1.250 130 W CB 0.323 29.536 29.460 -0.412 0.000 1.257 130 W HN 0.509 nan 8.180 nan 0.000 0.554 131 P HA -0.207 nan 4.420 nan 0.000 0.222 131 P C 1.225 178.177 177.300 -0.581 0.000 1.147 131 P CA 1.601 64.476 63.100 -0.376 0.000 0.790 131 P CB 0.287 31.805 31.700 -0.304 0.000 0.780 132 N N -1.538 116.435 118.700 -1.212 0.000 2.494 132 N HA -0.103 4.654 4.740 0.028 0.000 0.182 132 N C 1.430 176.491 175.510 -0.747 0.000 1.076 132 N CA 0.689 53.038 53.050 -1.169 0.000 0.908 132 N CB -0.545 36.849 38.487 -1.821 0.000 0.967 132 N HN 0.287 nan 8.380 nan 0.000 0.449 133 H N -0.270 118.537 119.070 -0.438 0.000 2.319 133 H HA -0.108 4.465 4.556 0.028 0.000 0.299 133 H C 1.974 177.266 175.328 -0.060 0.000 1.092 133 H CA 1.584 57.570 56.048 -0.103 0.000 1.302 133 H CB 0.176 30.058 29.762 0.199 0.000 1.373 133 H HN 0.158 nan 8.280 nan 0.000 0.497 134 K N 0.492 120.943 120.400 0.085 0.000 2.063 134 K HA -0.154 4.183 4.320 0.028 0.000 0.208 134 K C 2.315 178.904 176.600 -0.017 0.000 1.048 134 K CA 1.664 57.990 56.287 0.065 0.000 0.928 134 K CB 0.036 32.531 32.500 -0.008 0.000 0.713 134 K HN 0.117 nan 8.250 nan 0.000 0.442 135 S N 0.343 115.967 115.700 -0.128 0.000 2.356 135 S HA -0.126 4.361 4.470 0.028 0.000 0.223 135 S C 1.968 176.482 174.600 -0.144 0.000 1.032 135 S CA 1.399 59.514 58.200 -0.141 0.000 1.005 135 S CB -0.222 62.857 63.200 -0.202 0.000 0.867 135 S HN 0.140 nan 8.310 nan 0.000 0.449 136 V N 1.229 120.997 119.914 -0.243 0.000 2.261 136 V HA -0.161 3.975 4.120 0.028 0.000 0.246 136 V C 2.006 177.947 176.094 -0.254 0.000 1.047 136 V CA 1.790 63.907 62.300 -0.304 0.000 1.015 136 V CB -0.880 30.658 31.823 -0.475 0.000 0.642 136 V HN 0.384 nan 8.190 nan 0.000 0.446 137 F N 0.805 120.767 119.950 0.019 0.000 2.146 137 F HA -0.089 4.455 4.527 0.029 0.000 0.298 137 F C 2.249 178.042 175.800 -0.012 0.000 1.096 137 F CA 1.512 59.517 58.000 0.009 0.000 1.275 137 F CB -1.222 37.774 39.000 -0.007 0.000 1.008 137 F HN 0.191 nan 8.300 nan 0.000 0.480 138 N N -0.349 118.428 118.700 0.128 0.000 2.149 138 N HA -0.171 4.586 4.740 0.028 0.000 0.188 138 N C 1.808 177.335 175.510 0.028 0.000 1.019 138 N CA 1.272 54.354 53.050 0.053 0.000 0.857 138 N CB -0.231 38.263 38.487 0.011 0.000 0.997 138 N HN 0.122 nan 8.380 nan 0.000 0.426 139 S N 0.309 116.014 115.700 0.007 0.000 2.442 139 S HA -0.045 4.442 4.470 0.028 0.000 0.236 139 S C 1.765 176.378 174.600 0.021 0.000 1.007 139 S CA 0.794 58.994 58.200 -0.000 0.000 0.965 139 S CB 0.001 63.188 63.200 -0.022 0.000 0.773 139 S HN 0.435 nan 8.310 nan 0.000 0.504 140 A N 0.138 122.987 122.820 0.048 0.000 2.275 140 A HA 0.533 4.869 4.320 0.028 0.000 0.212 140 A C 1.529 179.146 177.584 0.056 0.000 1.201 140 A CA 0.614 52.690 52.037 0.064 0.000 0.843 140 A CB -0.545 18.520 19.000 0.108 0.000 0.873 140 A HN 0.795 nan 8.150 nan 0.000 0.492 141 G N -1.166 107.661 108.800 0.046 0.000 2.141 141 G HA2 -0.183 3.794 3.960 0.028 0.000 0.242 141 G HA3 -0.183 3.794 3.960 0.028 0.000 0.242 141 G C -0.054 174.863 174.900 0.028 0.000 0.982 141 G CA 0.212 45.329 45.100 0.029 0.000 0.662 141 G HN 0.423 nan 8.290 nan 0.000 0.527 142 L N 0.630 121.886 121.223 0.054 0.000 2.309 142 L HA 0.529 4.886 4.340 0.028 0.000 0.282 142 L C 0.669 177.540 176.870 0.002 0.000 1.036 142 L CA -0.906 53.954 54.840 0.032 0.000 0.806 142 L CB 1.243 43.343 42.059 0.068 0.000 1.220 142 L HN 0.169 nan 8.230 nan 0.000 0.429 143 E N 1.535 121.700 120.200 -0.058 0.000 2.366 143 E HA 0.304 4.671 4.350 0.028 0.000 0.266 143 E C -1.000 175.496 176.600 -0.174 0.000 1.051 143 E CA -0.393 55.944 56.400 -0.105 0.000 0.884 143 E CB 1.723 31.344 29.700 -0.133 0.000 1.006 143 E HN 0.206 nan 8.360 nan 0.000 0.417 144 V N 3.871 123.676 119.914 -0.181 0.000 2.448 144 V HA 0.376 4.513 4.120 0.028 0.000 0.295 144 V C -0.087 175.791 176.094 -0.360 0.000 1.025 144 V CA -0.792 61.361 62.300 -0.245 0.000 0.859 144 V CB 1.358 33.127 31.823 -0.090 0.000 0.988 144 V HN 0.553 nan 8.190 nan 0.000 0.431 145 R N 2.732 122.865 120.500 -0.611 0.000 2.778 145 R HA 0.636 4.992 4.340 0.028 0.000 0.277 145 R C -0.625 175.396 176.300 -0.465 0.000 0.977 145 R CA -0.745 54.904 56.100 -0.752 0.000 0.950 145 R CB 2.285 31.642 30.300 -1.572 0.000 1.165 145 R HN 0.716 nan 8.270 nan 0.000 0.474 146 E N 1.485 121.562 120.200 -0.206 0.000 2.191 146 E HA 0.288 4.655 4.350 0.028 0.000 0.274 146 E C -0.981 175.792 176.600 0.288 0.000 0.948 146 E CA -0.694 55.706 56.400 0.001 0.000 0.802 146 E CB 1.640 31.317 29.700 -0.038 0.000 1.137 146 E HN 0.422 nan 8.360 nan 0.000 0.397 147 Y N -0.219 120.204 120.300 0.205 0.000 2.409 147 Y HA 0.715 5.282 4.550 0.028 0.000 0.339 147 Y C -0.173 175.802 175.900 0.125 0.000 1.033 147 Y CA -1.519 56.682 58.100 0.168 0.000 1.094 147 Y CB 0.754 39.259 38.460 0.075 0.000 1.210 147 Y HN 0.479 nan 8.280 nan 0.000 0.456 148 A N 2.584 125.564 122.820 0.267 0.000 2.483 148 A HA 0.255 4.592 4.320 0.028 0.000 0.238 148 A C -0.625 177.131 177.584 0.286 0.000 1.070 148 A CA 0.383 52.537 52.037 0.195 0.000 0.770 148 A CB -0.161 18.913 19.000 0.123 0.000 1.008 148 A HN 1.062 nan 8.150 nan 0.000 0.497 149 Y N 0.216 120.555 120.300 0.066 0.000 2.856 149 Y HA 0.213 4.780 4.550 0.028 0.000 0.252 149 Y C -0.344 175.603 175.900 0.078 0.000 1.145 149 Y CA 0.110 58.235 58.100 0.042 0.000 1.204 149 Y CB 0.260 38.669 38.460 -0.085 0.000 1.403 149 Y HN 0.666 nan 8.280 nan 0.000 0.462 150 Y N 2.812 123.154 120.300 0.071 0.000 2.335 150 Y HA 0.407 4.974 4.550 0.029 0.000 0.339 150 Y C -0.767 175.123 175.900 -0.017 0.000 0.987 150 Y CA -1.641 56.482 58.100 0.037 0.000 1.140 150 Y CB 0.685 39.264 38.460 0.198 0.000 1.173 150 Y HN 0.087 nan 8.280 nan 0.000 0.486 151 D N 5.126 125.243 120.400 -0.471 0.000 2.411 151 D HA 0.253 4.910 4.640 0.028 0.000 0.225 151 D C 0.521 176.249 176.300 -0.952 0.000 1.156 151 D CA 0.108 53.792 54.000 -0.527 0.000 0.874 151 D CB 1.141 41.752 40.800 -0.315 0.000 1.034 151 D HN 0.757 nan 8.370 nan 0.000 0.502 152 A N 3.664 125.922 122.820 -0.936 0.000 2.216 152 A HA -0.101 4.236 4.320 0.028 0.000 0.214 152 A C 1.746 178.868 177.584 -0.771 0.000 1.160 152 A CA 1.000 52.489 52.037 -0.914 0.000 0.725 152 A CB -0.242 18.529 19.000 -0.382 0.000 0.784 152 A HN 0.686 nan 8.150 nan 0.000 0.472 153 E N -0.225 119.607 120.200 -0.613 0.000 2.127 153 E HA -0.031 4.336 4.350 0.028 0.000 0.191 153 E C 1.189 177.492 176.600 -0.495 0.000 0.964 153 E CA 0.829 56.944 56.400 -0.475 0.000 0.832 153 E CB -0.040 29.499 29.700 -0.269 0.000 0.790 153 E HN 0.677 nan 8.360 nan 0.000 0.465 154 N N -0.677 117.773 118.700 -0.418 0.000 2.280 154 N HA 0.064 4.821 4.740 0.028 0.000 0.192 154 N C -0.832 174.555 175.510 -0.205 0.000 1.109 154 N CA 0.203 53.118 53.050 -0.226 0.000 0.855 154 N CB 0.303 38.710 38.487 -0.132 0.000 0.974 154 N HN 0.182 nan 8.380 nan 0.000 0.482 155 H N -0.625 118.207 119.070 -0.396 0.000 2.713 155 H HA -0.172 4.401 4.556 0.028 0.000 0.311 155 H C -0.218 175.031 175.328 -0.132 0.000 1.175 155 H CA 0.974 56.781 56.048 -0.402 0.000 1.143 155 H CB -2.206 26.964 29.762 -0.986 0.000 1.434 155 H HN 0.322 nan 8.280 nan 0.000 0.418 156 T N -3.310 111.178 114.554 -0.110 0.000 2.831 156 T HA 0.581 4.948 4.350 0.028 0.000 0.287 156 T C 0.133 174.781 174.700 -0.085 0.000 1.070 156 T CA -1.300 60.779 62.100 -0.034 0.000 1.010 156 T CB 2.089 70.926 68.868 -0.051 0.000 1.264 156 T HN 0.233 nan 8.240 nan 0.000 0.532 157 L N 1.286 122.437 121.223 -0.122 0.000 2.367 157 L HA 0.345 4.702 4.340 0.028 0.000 0.275 157 L C -0.334 176.439 176.870 -0.162 0.000 1.129 157 L CA -0.251 54.433 54.840 -0.261 0.000 0.839 157 L CB 0.575 42.454 42.059 -0.301 0.000 1.133 157 L HN 0.740 nan 8.230 nan 0.000 0.453 158 D N 4.140 124.434 120.400 -0.177 0.000 2.524 158 D HA -0.003 4.654 4.640 0.028 0.000 0.222 158 D C 0.751 177.033 176.300 -0.030 0.000 1.142 158 D CA -0.092 53.858 54.000 -0.084 0.000 0.973 158 D CB 0.237 40.985 40.800 -0.086 0.000 1.025 158 D HN 0.476 nan 8.370 nan 0.000 0.519 159 F N 1.605 121.482 119.950 -0.122 0.000 2.333 159 F HA -0.172 4.371 4.527 0.028 0.000 0.300 159 F C 1.579 177.356 175.800 -0.038 0.000 1.083 159 F CA 1.088 59.037 58.000 -0.084 0.000 1.395 159 F CB 0.519 39.472 39.000 -0.077 0.000 1.056 159 F HN 0.234 nan 8.300 nan 0.000 0.529 160 D N 0.064 120.489 120.400 0.041 0.000 2.085 160 D HA -0.094 4.563 4.640 0.028 0.000 0.199 160 D C 2.395 178.666 176.300 -0.049 0.000 0.981 160 D CA 1.442 55.440 54.000 -0.002 0.000 0.834 160 D CB -0.627 40.183 40.800 0.017 0.000 0.992 160 D HN 0.276 nan 8.370 nan 0.000 0.457 161 A N 0.863 123.662 122.820 -0.035 0.000 1.972 161 A HA -0.117 4.220 4.320 0.028 0.000 0.219 161 A C 2.263 179.837 177.584 -0.016 0.000 1.169 161 A CA 0.893 52.919 52.037 -0.017 0.000 0.635 161 A CB -0.713 18.286 19.000 -0.001 0.000 0.810 161 A HN 0.286 nan 8.150 nan 0.000 0.446 162 L N -0.401 120.783 121.223 -0.066 0.000 1.988 162 L HA -0.128 4.229 4.340 0.028 0.000 0.207 162 L C 2.277 179.036 176.870 -0.184 0.000 1.071 162 L CA 1.353 56.153 54.840 -0.066 0.000 0.744 162 L CB -0.246 41.728 42.059 -0.142 0.000 0.893 162 L HN 0.285 nan 8.230 nan 0.000 0.433 163 I N 0.478 120.864 120.570 -0.306 0.000 2.208 163 I HA -0.324 3.862 4.170 0.028 0.000 0.245 163 I C 2.281 178.332 176.117 -0.110 0.000 1.097 163 I CA 1.833 62.996 61.300 -0.229 0.000 1.363 163 I CB -1.745 36.105 38.000 -0.251 0.000 1.051 163 I HN 0.485 nan 8.210 nan 0.000 0.413 164 N N 1.144 119.795 118.700 -0.081 0.000 2.084 164 N HA -0.193 4.564 4.740 0.028 0.000 0.190 164 N C 2.047 177.532 175.510 -0.043 0.000 1.030 164 N CA 2.135 55.160 53.050 -0.041 0.000 0.849 164 N CB -0.010 38.466 38.487 -0.019 0.000 1.012 164 N HN 0.389 nan 8.380 nan 0.000 0.423 165 S N 0.094 115.773 115.700 -0.036 0.000 2.368 165 S HA -0.102 4.385 4.470 0.028 0.000 0.225 165 S C 1.996 176.476 174.600 -0.200 0.000 1.030 165 S CA 0.866 59.057 58.200 -0.015 0.000 0.999 165 S CB -0.755 62.507 63.200 0.104 0.000 0.844 165 S HN 0.351 nan 8.310 nan 0.000 0.459 166 L N 1.554 122.592 121.223 -0.309 0.000 2.376 166 L HA 0.017 4.374 4.340 0.028 0.000 0.219 166 L C 2.134 178.808 176.870 -0.327 0.000 1.133 166 L CA 0.373 54.851 54.840 -0.604 0.000 0.816 166 L CB -0.735 40.918 42.059 -0.677 0.000 0.933 166 L HN 0.288 nan 8.230 nan 0.000 0.449 167 N N 0.359 118.987 118.700 -0.120 0.000 2.137 167 N HA -0.202 4.555 4.740 0.028 0.000 0.190 167 N C 1.581 177.054 175.510 -0.061 0.000 1.017 167 N CA 1.187 54.224 53.050 -0.023 0.000 0.859 167 N CB -0.065 38.414 38.487 -0.013 0.000 1.002 167 N HN 0.300 nan 8.380 nan 0.000 0.428 168 E N 0.261 120.364 120.200 -0.161 0.000 2.482 168 E HA 0.096 4.462 4.350 0.028 0.000 0.196 168 E C 0.266 176.799 176.600 -0.112 0.000 1.047 168 E CA -0.056 56.306 56.400 -0.063 0.000 0.869 168 E CB -0.204 29.545 29.700 0.081 0.000 0.836 168 E HN 0.253 nan 8.360 nan 0.000 0.520 169 A N 1.632 124.126 122.820 -0.543 0.000 2.450 169 A HA 0.145 4.482 4.320 0.028 0.000 0.255 169 A C 0.272 177.881 177.584 0.041 0.000 1.096 169 A CA -0.158 51.549 52.037 -0.551 0.000 0.778 169 A CB 0.191 18.304 19.000 -1.478 0.000 1.031 169 A HN 0.021 nan 8.150 nan 0.000 0.494 170 Q N 1.009 120.920 119.800 0.185 0.000 2.256 170 Q HA 0.538 4.895 4.340 0.028 0.000 0.232 170 Q C 0.360 176.518 176.000 0.263 0.000 0.965 170 Q CA -0.400 55.525 55.803 0.202 0.000 0.908 170 Q CB 1.138 29.979 28.738 0.172 0.000 1.209 170 Q HN 0.901 nan 8.270 nan 0.000 0.489 171 A N 0.629 123.571 122.820 0.203 0.000 2.546 171 A HA 0.387 4.724 4.320 0.028 0.000 0.243 171 A C 1.137 178.832 177.584 0.185 0.000 1.063 171 A CA 0.804 52.955 52.037 0.190 0.000 0.757 171 A CB -0.862 18.200 19.000 0.102 0.000 0.991 171 A HN 0.991 nan 8.150 nan 0.000 0.503 172 G N 2.178 111.106 108.800 0.213 0.000 2.175 172 G HA2 -0.186 3.791 3.960 0.028 0.000 0.244 172 G HA3 -0.186 3.791 3.960 0.028 0.000 0.244 172 G C -0.063 174.946 174.900 0.181 0.000 0.982 172 G CA 0.302 45.507 45.100 0.175 0.000 0.641 172 G HN 0.819 nan 8.290 nan 0.000 0.527 173 D N 0.092 120.629 120.400 0.229 0.000 2.339 173 D HA 0.499 5.155 4.640 0.028 0.000 0.245 173 D C 0.688 177.102 176.300 0.191 0.000 1.115 173 D CA -0.101 54.029 54.000 0.217 0.000 0.917 173 D CB 1.694 42.681 40.800 0.311 0.000 1.192 173 D HN 0.146 nan 8.370 nan 0.000 0.428 174 V N 1.658 121.646 119.914 0.123 0.000 2.481 174 V HA 0.313 4.450 4.120 0.028 0.000 0.286 174 V C 0.132 176.224 176.094 -0.003 0.000 1.042 174 V CA -0.615 61.723 62.300 0.064 0.000 0.928 174 V CB 1.791 33.596 31.823 -0.030 0.000 0.986 174 V HN 0.217 nan 8.190 nan 0.000 0.462 175 V N 5.918 125.783 119.914 -0.082 0.000 2.409 175 V HA 0.419 4.556 4.120 0.028 0.000 0.291 175 V C -0.263 175.543 176.094 -0.480 0.000 1.020 175 V CA -0.525 61.567 62.300 -0.347 0.000 0.848 175 V CB 1.663 33.082 31.823 -0.673 0.000 0.990 175 V HN 0.710 nan 8.190 nan 0.000 0.430 176 L N 5.591 126.548 121.223 -0.443 0.000 2.290 176 L HA 0.612 4.968 4.340 0.028 0.000 0.284 176 L C -1.228 175.321 176.870 -0.535 0.000 1.078 176 L CA 0.114 54.721 54.840 -0.387 0.000 0.815 176 L CB 0.528 42.415 42.059 -0.286 0.000 1.162 176 L HN 0.497 nan 8.230 nan 0.000 0.435 177 F N 2.919 122.721 119.950 -0.247 0.000 2.495 177 F HA 0.406 4.949 4.527 0.028 0.000 0.327 177 F C 0.220 175.964 175.800 -0.094 0.000 1.103 177 F CA -0.633 57.242 58.000 -0.209 0.000 0.949 177 F CB 1.182 39.718 39.000 -0.773 0.000 1.142 177 F HN 0.388 nan 8.300 nan 0.000 0.457 178 H N 1.967 121.146 119.070 0.181 0.000 2.742 178 H HA 0.120 4.693 4.556 0.028 0.000 0.302 178 H C 1.048 176.463 175.328 0.144 0.000 1.069 178 H CA 0.148 56.272 56.048 0.127 0.000 1.446 178 H CB 1.462 31.324 29.762 0.166 0.000 1.462 178 H HN 0.986 nan 8.280 nan 0.000 0.499 179 G N 3.083 111.728 108.800 -0.258 0.000 2.440 179 G HA2 -0.181 3.796 3.960 0.028 0.000 0.218 179 G HA3 -0.181 3.796 3.960 0.028 0.000 0.218 179 G C 0.595 175.440 174.900 -0.092 0.000 1.154 179 G CA 1.176 45.747 45.100 -0.881 0.000 0.767 179 G HN 0.771 nan 8.290 nan 0.000 0.552 180 C N -5.073 114.285 119.300 0.098 0.000 3.306 180 C HA 0.520 4.997 4.460 0.028 0.000 0.335 180 C C 0.419 175.606 174.990 0.328 0.000 1.382 180 C CA -0.941 58.277 59.018 0.332 0.000 1.254 180 C CB 0.730 28.681 27.740 0.353 0.000 1.555 180 C HN 0.937 nan 8.230 nan 0.000 0.463 181 C N 1.587 121.055 119.300 0.281 0.000 3.514 181 C HA -0.143 4.334 4.460 0.028 0.000 0.286 181 C C 0.474 175.553 174.990 0.149 0.000 1.302 181 C CA 1.208 60.312 59.018 0.144 0.000 2.239 181 C CB -3.516 24.220 27.740 -0.007 0.000 1.429 181 C HN 1.471 nan 8.230 nan 0.000 0.565 182 H N 1.479 120.630 119.070 0.135 0.000 3.140 182 H HA 0.222 4.795 4.556 0.029 0.000 0.316 182 H C 0.470 175.792 175.328 -0.009 0.000 0.986 182 H CA 1.513 57.581 56.048 0.033 0.000 1.397 182 H CB 0.488 30.199 29.762 -0.086 0.000 1.377 182 H HN 0.624 nan 8.280 nan 0.000 0.585 183 N N 6.147 124.616 118.700 -0.384 0.000 2.444 183 N HA 0.194 4.951 4.740 0.028 0.000 0.262 183 N C -2.322 172.895 175.510 -0.488 0.000 0.974 183 N CA -2.470 50.430 53.050 -0.250 0.000 0.933 183 N CB 1.658 40.147 38.487 0.003 0.000 1.137 183 N HN 0.451 nan 8.380 nan 0.000 0.498 184 P HA 0.115 nan 4.420 nan 0.000 0.267 184 P C 0.674 177.689 177.300 -0.475 0.000 1.289 184 P CA 0.341 63.167 63.100 -0.456 0.000 0.866 184 P CB 0.329 31.728 31.700 -0.500 0.000 1.309 185 T N -4.800 109.571 114.554 -0.306 0.000 3.054 185 T HA 0.216 4.583 4.350 0.028 0.000 0.259 185 T C 1.724 176.411 174.700 -0.022 0.000 1.092 185 T CA 1.038 62.929 62.100 -0.347 0.000 1.121 185 T CB -1.208 67.529 68.868 -0.219 0.000 0.912 185 T HN 0.149 nan 8.240 nan 0.000 0.489 186 G N 1.550 110.403 108.800 0.089 0.000 2.175 186 G HA2 -0.237 3.739 3.960 0.028 0.000 0.265 186 G HA3 -0.237 3.739 3.960 0.028 0.000 0.265 186 G C 0.046 175.052 174.900 0.176 0.000 0.979 186 G CA 0.393 45.569 45.100 0.126 0.000 0.663 186 G HN 0.686 nan 8.290 nan 0.000 0.533 187 I N 1.660 122.350 120.570 0.201 0.000 2.304 187 I HA 0.358 4.545 4.170 0.028 0.000 0.291 187 I C -0.660 175.583 176.117 0.209 0.000 1.018 187 I CA -0.688 60.719 61.300 0.179 0.000 1.260 187 I CB 1.064 39.150 38.000 0.142 0.000 1.390 187 I HN -0.078 nan 8.210 nan 0.000 0.475 188 D N 7.881 128.388 120.400 0.177 0.000 2.252 188 D HA 0.401 5.058 4.640 0.028 0.000 0.245 188 D C -2.396 173.909 176.300 0.007 0.000 1.009 188 D CA -1.559 52.556 54.000 0.192 0.000 0.870 188 D CB 1.513 42.499 40.800 0.310 0.000 1.251 188 D HN 0.136 nan 8.370 nan 0.000 0.460 189 P HA 0.028 nan 4.420 nan 0.000 0.267 189 P C 0.194 177.350 177.300 -0.241 0.000 1.200 189 P CA -0.009 62.813 63.100 -0.463 0.000 0.772 189 P CB 0.258 31.185 31.700 -1.289 0.000 0.855 190 T N 0.224 114.699 114.554 -0.131 0.000 2.766 190 T HA 0.038 4.405 4.350 0.028 0.000 0.295 190 T C 1.147 175.936 174.700 0.148 0.000 1.024 190 T CA -0.570 61.545 62.100 0.026 0.000 1.018 190 T CB 0.213 69.067 68.868 -0.022 0.000 1.002 190 T HN 0.163 nan 8.240 nan 0.000 0.532 191 L N 0.668 122.042 121.223 0.251 0.000 2.042 191 L HA -0.030 4.327 4.340 0.028 0.000 0.210 191 L C 2.584 179.590 176.870 0.227 0.000 1.076 191 L CA 1.855 56.894 54.840 0.332 0.000 0.749 191 L CB -1.230 40.958 42.059 0.215 0.000 0.893 191 L HN 0.875 nan 8.230 nan 0.000 0.432 192 E N -1.084 119.170 120.200 0.090 0.000 2.110 192 E HA -0.264 4.103 4.350 0.028 0.000 0.193 192 E C 2.160 178.739 176.600 -0.035 0.000 0.988 192 E CA 1.445 57.857 56.400 0.019 0.000 0.804 192 E CB -0.125 29.551 29.700 -0.039 0.000 0.745 192 E HN 0.655 nan 8.360 nan 0.000 0.458 193 Q N -0.436 119.279 119.800 -0.141 0.000 2.079 193 Q HA -0.168 4.189 4.340 0.028 0.000 0.200 193 Q C 1.856 177.911 176.000 0.093 0.000 0.974 193 Q CA 1.316 56.938 55.803 -0.302 0.000 0.840 193 Q CB -0.201 28.234 28.738 -0.505 0.000 0.898 193 Q HN 0.420 nan 8.270 nan 0.000 0.430 194 W N 1.349 122.756 121.300 0.179 0.000 2.338 194 W HA -0.237 4.440 4.660 0.028 0.000 0.304 194 W C 2.379 179.028 176.519 0.216 0.000 1.212 194 W CA 0.922 58.442 57.345 0.292 0.000 1.264 194 W CB 0.014 29.645 29.460 0.285 0.000 1.142 194 W HN 0.252 nan 8.180 nan 0.000 0.512 195 Q N -0.749 119.261 119.800 0.351 0.000 2.084 195 Q HA -0.170 4.187 4.340 0.028 0.000 0.202 195 Q C 2.066 178.124 176.000 0.097 0.000 0.978 195 Q CA 2.127 58.028 55.803 0.163 0.000 0.844 195 Q CB -0.701 28.103 28.738 0.110 0.000 0.898 195 Q HN 0.199 nan 8.270 nan 0.000 0.426 196 T N 1.599 116.230 114.554 0.128 0.000 2.684 196 T HA -0.144 4.223 4.350 0.028 0.000 0.267 196 T C 1.870 176.695 174.700 0.207 0.000 1.036 196 T CA 1.039 63.234 62.100 0.158 0.000 1.148 196 T CB -0.262 68.729 68.868 0.205 0.000 0.863 196 T HN 0.171 nan 8.240 nan 0.000 0.436 197 L N 0.631 122.056 121.223 0.337 0.000 2.083 197 L HA -0.094 4.263 4.340 0.028 0.000 0.209 197 L C 3.019 179.893 176.870 0.006 0.000 1.083 197 L CA 1.153 56.201 54.840 0.346 0.000 0.752 197 L CB -0.653 41.742 42.059 0.560 0.000 0.899 197 L HN 0.250 nan 8.230 nan 0.000 0.433 198 A N -0.425 122.172 122.820 -0.372 0.000 1.902 198 A HA -0.282 4.055 4.320 0.028 0.000 0.217 198 A C 2.215 179.570 177.584 -0.383 0.000 1.181 198 A CA 1.897 53.377 52.037 -0.929 0.000 0.623 198 A CB -0.501 18.074 19.000 -0.709 0.000 0.818 198 A HN 0.397 nan 8.150 nan 0.000 0.443 199 Q N -0.789 118.882 119.800 -0.215 0.000 2.079 199 Q HA -0.106 4.250 4.340 0.028 0.000 0.200 199 Q C 1.874 177.751 176.000 -0.206 0.000 0.974 199 Q CA 1.611 57.305 55.803 -0.182 0.000 0.840 199 Q CB -0.446 28.229 28.738 -0.105 0.000 0.898 199 Q HN 0.493 nan 8.270 nan 0.000 0.430 200 L N -0.118 121.002 121.223 -0.172 0.000 2.042 200 L HA -0.160 4.196 4.340 0.028 0.000 0.210 200 L C 2.131 178.644 176.870 -0.595 0.000 1.076 200 L CA 2.108 56.777 54.840 -0.284 0.000 0.749 200 L CB -0.892 41.077 42.059 -0.150 0.000 0.893 200 L HN 0.168 nan 8.230 nan 0.000 0.432 201 S N -1.232 114.206 115.700 -0.436 0.000 2.370 201 S HA -0.179 4.308 4.470 0.028 0.000 0.226 201 S C 1.964 176.399 174.600 -0.274 0.000 1.033 201 S CA 1.447 59.436 58.200 -0.351 0.000 1.011 201 S CB -0.453 63.056 63.200 0.514 0.000 0.852 201 S HN 0.354 nan 8.310 nan 0.000 0.457 202 V N 1.804 121.539 119.914 -0.298 0.000 2.295 202 V HA -0.193 3.944 4.120 0.028 0.000 0.246 202 V C 2.298 178.225 176.094 -0.279 0.000 1.049 202 V CA 1.754 63.845 62.300 -0.349 0.000 1.024 202 V CB -0.679 30.895 31.823 -0.415 0.000 0.648 202 V HN 0.499 nan 8.190 nan 0.000 0.447 203 E N -0.208 119.808 120.200 -0.307 0.000 2.110 203 E HA -0.175 4.192 4.350 0.028 0.000 0.193 203 E C 2.040 178.468 176.600 -0.286 0.000 0.988 203 E CA 0.845 57.092 56.400 -0.255 0.000 0.804 203 E CB -0.058 29.506 29.700 -0.228 0.000 0.745 203 E HN 0.426 nan 8.360 nan 0.000 0.458 204 K N -0.658 119.446 120.400 -0.493 0.000 2.393 204 K HA 0.076 4.413 4.320 0.028 0.000 0.193 204 K C 0.984 177.380 176.600 -0.340 0.000 1.026 204 K CA 0.720 56.697 56.287 -0.518 0.000 1.064 204 K CB 0.943 32.851 32.500 -0.987 0.000 0.833 204 K HN 0.250 nan 8.250 nan 0.000 0.521 205 G N 1.901 110.545 108.800 -0.260 0.000 2.198 205 G HA2 -0.171 3.806 3.960 0.028 0.000 0.257 205 G HA3 -0.171 3.806 3.960 0.028 0.000 0.257 205 G C -0.433 174.580 174.900 0.188 0.000 1.042 205 G CA -0.210 44.884 45.100 -0.011 0.000 0.791 205 G HN 0.084 nan 8.290 nan 0.000 0.502 206 W N -0.921 120.473 121.300 0.156 0.000 2.202 206 W HA 0.648 5.325 4.660 0.028 0.000 0.332 206 W C 0.370 177.033 176.519 0.241 0.000 1.263 206 W CA -1.742 55.708 57.345 0.175 0.000 1.223 206 W CB 0.452 30.020 29.460 0.179 0.000 1.128 206 W HN 0.206 nan 8.180 nan 0.000 0.573 207 L N 5.752 127.234 121.223 0.431 0.000 2.261 207 L HA 0.431 4.788 4.340 0.028 0.000 0.289 207 L C -2.335 174.738 176.870 0.339 0.000 1.059 207 L CA -1.990 53.058 54.840 0.346 0.000 0.816 207 L CB 0.422 42.636 42.059 0.259 0.000 1.191 207 L HN 0.002 nan 8.230 nan 0.000 0.431 208 P HA 0.223 nan 4.420 nan 0.000 0.280 208 P C -1.397 176.089 177.300 0.310 0.000 1.244 208 P CA -0.305 63.030 63.100 0.392 0.000 0.784 208 P CB 1.042 33.001 31.700 0.432 0.000 0.913 209 L N 5.220 126.564 121.223 0.202 0.000 2.318 209 L HA 0.523 4.880 4.340 0.028 0.000 0.277 209 L C -1.503 175.448 176.870 0.135 0.000 1.008 209 L CA -0.576 54.382 54.840 0.196 0.000 0.846 209 L CB -0.151 41.976 42.059 0.115 0.000 1.220 209 L HN 0.105 nan 8.230 nan 0.000 0.423 210 F N 3.326 123.381 119.950 0.176 0.000 2.410 210 F HA 0.352 4.896 4.527 0.028 0.000 0.348 210 F C 0.555 176.436 175.800 0.136 0.000 1.106 210 F CA -0.077 58.015 58.000 0.153 0.000 1.163 210 F CB 1.001 40.117 39.000 0.193 0.000 1.129 210 F HN 0.470 nan 8.300 nan 0.000 0.516 211 D N 4.317 124.789 120.400 0.120 0.000 2.349 211 D HA 0.201 4.858 4.640 0.028 0.000 0.232 211 D C -1.333 174.958 176.300 -0.015 0.000 1.071 211 D CA -0.222 53.815 54.000 0.061 0.000 0.832 211 D CB 0.343 41.120 40.800 -0.037 0.000 1.086 211 D HN 0.321 nan 8.370 nan 0.000 0.504 212 F N 2.716 122.677 119.950 0.018 0.000 2.453 212 F HA 0.412 4.956 4.527 0.028 0.000 0.358 212 F C 0.910 176.622 175.800 -0.146 0.000 1.129 212 F CA -0.537 57.464 58.000 0.001 0.000 1.200 212 F CB 1.464 40.447 39.000 -0.029 0.000 1.431 212 F HN 0.550 nan 8.300 nan 0.000 0.503 213 A N 1.680 124.433 122.820 -0.112 0.000 2.267 213 A HA 0.145 4.482 4.320 0.028 0.000 0.213 213 A C 0.069 177.241 177.584 -0.686 0.000 1.192 213 A CA 0.499 52.230 52.037 -0.511 0.000 0.851 213 A CB -0.220 18.260 19.000 -0.867 0.000 0.881 213 A HN 0.640 nan 8.150 nan 0.000 0.494 214 Y N -0.391 120.013 120.300 0.173 0.000 2.721 214 Y HA 0.290 4.857 4.550 0.029 0.000 0.251 214 Y C 0.516 176.668 175.900 0.420 0.000 1.136 214 Y CA -0.880 57.390 58.100 0.284 0.000 1.142 214 Y CB -0.143 38.397 38.460 0.133 0.000 1.212 214 Y HN 0.350 nan 8.280 nan 0.000 0.565 215 Q N 0.956 121.002 119.800 0.411 0.000 2.247 215 Q HA 0.330 4.687 4.340 0.028 0.000 0.288 215 Q C 1.185 177.310 176.000 0.208 0.000 1.079 215 Q CA 1.582 57.579 55.803 0.322 0.000 0.932 215 Q CB 0.273 29.107 28.738 0.159 0.000 1.133 215 Q HN 0.799 nan 8.270 nan 0.000 0.377 216 G N 3.309 112.183 108.800 0.124 0.000 2.213 216 G HA2 -0.267 3.710 3.960 0.028 0.000 0.226 216 G HA3 -0.267 3.710 3.960 0.028 0.000 0.226 216 G C 0.170 174.959 174.900 -0.184 0.000 0.992 216 G CA 0.089 45.128 45.100 -0.100 0.000 0.632 216 G HN 0.658 nan 8.290 nan 0.000 0.511 217 F N 1.281 121.274 119.950 0.072 0.000 2.754 217 F HA 0.584 5.126 4.527 0.026 0.000 0.297 217 F C 2.435 178.262 175.800 0.045 0.000 1.122 217 F CA 1.290 59.318 58.000 0.046 0.000 1.400 217 F CB 0.287 39.344 39.000 0.094 0.000 1.117 217 F HN 0.365 nan 8.300 nan 0.000 0.587 218 A N 0.337 123.295 122.820 0.230 0.000 1.922 218 A HA 0.164 4.501 4.320 0.028 0.000 0.216 218 A C 2.073 179.725 177.584 0.113 0.000 1.370 218 A CA 0.707 52.851 52.037 0.178 0.000 0.627 218 A CB -0.060 19.066 19.000 0.209 0.000 1.060 218 A HN 0.215 nan 8.150 nan 0.000 0.487 219 R N -2.132 118.425 120.500 0.095 0.000 2.350 219 R HA 0.397 4.754 4.340 0.028 0.000 0.199 219 R C 0.502 176.805 176.300 0.006 0.000 0.876 219 R CA 0.624 56.756 56.100 0.053 0.000 1.062 219 R CB 1.154 31.497 30.300 0.072 0.000 1.263 219 R HN 0.616 nan 8.270 nan 0.000 0.641 220 G N -0.689 108.115 108.800 0.008 0.000 2.328 220 G HA2 0.158 4.135 3.960 0.028 0.000 0.295 220 G HA3 0.158 4.135 3.960 0.028 0.000 0.295 220 G C -0.081 174.803 174.900 -0.026 0.000 1.413 220 G CA -0.878 44.194 45.100 -0.047 0.000 0.817 220 G HN -0.044 nan 8.290 nan 0.000 0.546 221 L N -0.042 121.142 121.223 -0.065 0.000 2.017 221 L HA -0.046 4.311 4.340 0.028 0.000 0.208 221 L C 2.800 179.661 176.870 -0.015 0.000 1.073 221 L CA 1.392 56.214 54.840 -0.031 0.000 0.745 221 L CB -0.202 41.838 42.059 -0.032 0.000 0.894 221 L HN 0.546 nan 8.230 nan 0.000 0.432 222 E N 0.148 120.336 120.200 -0.020 0.000 2.046 222 E HA -0.186 4.181 4.350 0.028 0.000 0.190 222 E C 2.082 178.688 176.600 0.010 0.000 0.982 222 E CA 1.042 57.433 56.400 -0.015 0.000 0.800 222 E CB -0.146 29.545 29.700 -0.014 0.000 0.756 222 E HN 0.541 nan 8.360 nan 0.000 0.449 223 E N 0.845 121.062 120.200 0.028 0.000 2.085 223 E HA -0.181 4.186 4.350 0.028 0.000 0.194 223 E C 1.553 178.216 176.600 0.105 0.000 0.994 223 E CA 1.152 57.589 56.400 0.062 0.000 0.801 223 E CB -0.039 29.700 29.700 0.064 0.000 0.743 223 E HN 0.164 nan 8.360 nan 0.000 0.453 224 D N 0.066 120.538 120.400 0.120 0.000 2.264 224 D HA -0.076 4.581 4.640 0.028 0.000 0.208 224 D C 1.378 177.832 176.300 0.257 0.000 0.966 224 D CA 0.897 55.025 54.000 0.214 0.000 0.864 224 D CB -0.013 40.932 40.800 0.241 0.000 0.933 224 D HN 0.164 nan 8.370 nan 0.000 0.499 225 A N 0.202 123.082 122.820 0.100 0.000 2.275 225 A HA 0.024 4.360 4.320 0.028 0.000 0.212 225 A C 1.794 179.352 177.584 -0.044 0.000 1.201 225 A CA 0.069 52.100 52.037 -0.010 0.000 0.843 225 A CB -0.130 18.746 19.000 -0.205 0.000 0.873 225 A HN 0.076 nan 8.150 nan 0.000 0.492 226 E N 0.072 120.268 120.200 -0.007 0.000 2.085 226 E HA -0.182 4.185 4.350 0.028 0.000 0.194 226 E C 2.107 178.617 176.600 -0.150 0.000 0.994 226 E CA 1.075 57.459 56.400 -0.026 0.000 0.801 226 E CB -0.256 29.478 29.700 0.056 0.000 0.743 226 E HN 0.617 nan 8.360 nan 0.000 0.453 227 G N 1.598 110.137 108.800 -0.435 0.000 2.433 227 G HA2 -0.274 3.703 3.960 0.028 0.000 0.216 227 G HA3 -0.274 3.703 3.960 0.028 0.000 0.216 227 G C 1.557 176.017 174.900 -0.733 0.000 1.186 227 G CA 0.805 45.192 45.100 -1.188 0.000 0.779 227 G HN 0.189 nan 8.290 nan 0.000 0.543 228 L N 0.771 121.563 121.223 -0.718 0.000 2.013 228 L HA -0.067 4.290 4.340 0.028 0.000 0.212 228 L C 2.832 179.501 176.870 -0.336 0.000 1.073 228 L CA 1.976 56.283 54.840 -0.889 0.000 0.753 228 L CB -0.571 41.180 42.059 -0.514 0.000 0.890 228 L HN 0.175 nan 8.230 nan 0.000 0.432 229 R N -0.610 119.796 120.500 -0.156 0.000 2.115 229 R HA -0.040 4.316 4.340 0.028 0.000 0.230 229 R C 2.267 178.582 176.300 0.026 0.000 1.111 229 R CA 1.042 57.136 56.100 -0.011 0.000 0.976 229 R CB -0.596 29.704 30.300 -0.000 0.000 0.870 229 R HN 0.560 nan 8.270 nan 0.000 0.445 230 A N 0.784 123.624 122.820 0.034 0.000 1.902 230 A HA -0.167 4.170 4.320 0.028 0.000 0.217 230 A C 1.842 179.514 177.584 0.146 0.000 1.181 230 A CA 1.219 53.315 52.037 0.099 0.000 0.623 230 A CB -0.565 18.530 19.000 0.158 0.000 0.818 230 A HN 0.188 nan 8.150 nan 0.000 0.443 231 F N 0.109 120.069 119.950 0.016 0.000 2.134 231 F HA -0.069 4.475 4.527 0.029 0.000 0.299 231 F C 2.780 178.678 175.800 0.163 0.000 1.097 231 F CA 1.065 59.152 58.000 0.145 0.000 1.264 231 F CB -0.505 38.538 39.000 0.073 0.000 1.001 231 F HN 0.252 nan 8.300 nan 0.000 0.479 232 A N -0.360 122.583 122.820 0.204 0.000 2.015 232 A HA -0.009 4.328 4.320 0.028 0.000 0.219 232 A C 2.324 179.943 177.584 0.058 0.000 1.163 232 A CA 1.448 53.546 52.037 0.102 0.000 0.646 232 A CB -1.171 17.836 19.000 0.010 0.000 0.806 232 A HN 0.295 nan 8.150 nan 0.000 0.448 233 A N -1.354 121.499 122.820 0.055 0.000 2.014 233 A HA 0.022 4.359 4.320 0.028 0.000 0.218 233 A C 2.003 179.591 177.584 0.006 0.000 1.163 233 A CA 1.621 53.666 52.037 0.014 0.000 0.652 233 A CB -0.278 18.728 19.000 0.010 0.000 0.808 233 A HN 0.421 nan 8.150 nan 0.000 0.449 234 M N -0.887 118.734 119.600 0.035 0.000 2.514 234 M HA 0.187 4.684 4.480 0.028 0.000 0.258 234 M C 0.062 176.280 176.300 -0.137 0.000 1.159 234 M CA 0.588 55.846 55.300 -0.071 0.000 1.116 234 M CB -0.466 32.044 32.600 -0.150 0.000 1.333 234 M HN 0.338 nan 8.290 nan 0.000 0.487 235 H N 0.364 119.444 119.070 0.017 0.000 2.492 235 H HA 0.292 4.865 4.556 0.028 0.000 0.345 235 H C 0.444 175.796 175.328 0.041 0.000 1.136 235 H CA -0.286 55.796 56.048 0.058 0.000 1.202 235 H CB 2.102 31.958 29.762 0.158 0.000 1.524 235 H HN 0.022 nan 8.280 nan 0.000 0.506 236 K N 1.266 121.750 120.400 0.141 0.000 2.103 236 K HA -0.031 4.306 4.320 0.028 0.000 0.204 236 K C -0.058 176.621 176.600 0.132 0.000 1.052 236 K CA 1.119 57.465 56.287 0.099 0.000 0.945 236 K CB 0.356 32.901 32.500 0.075 0.000 0.722 236 K HN 0.597 nan 8.250 nan 0.000 0.443 237 E N 0.388 120.716 120.200 0.212 0.000 2.272 237 E HA 0.424 4.790 4.350 0.028 0.000 0.269 237 E C -1.251 175.493 176.600 0.241 0.000 0.877 237 E CA -0.696 55.827 56.400 0.206 0.000 0.755 237 E CB 1.897 31.723 29.700 0.210 0.000 1.192 237 E HN -0.032 nan 8.360 nan 0.000 0.422 238 L N -1.010 120.343 121.223 0.216 0.000 2.999 238 L HA 0.654 5.011 4.340 0.028 0.000 0.274 238 L C -1.600 175.420 176.870 0.251 0.000 1.044 238 L CA -0.848 54.140 54.840 0.246 0.000 0.943 238 L CB 1.029 43.239 42.059 0.251 0.000 1.522 238 L HN 0.513 nan 8.230 nan 0.000 0.400 239 I N 0.636 121.378 120.570 0.286 0.000 2.647 239 I HA 0.732 4.919 4.170 0.028 0.000 0.295 239 I C -1.118 175.182 176.117 0.306 0.000 1.078 239 I CA -1.130 60.331 61.300 0.268 0.000 1.048 239 I CB 2.358 40.517 38.000 0.266 0.000 1.239 239 I HN 0.401 nan 8.210 nan 0.000 0.421 240 V N 4.277 124.346 119.914 0.259 0.000 2.487 240 V HA 0.637 4.774 4.120 0.028 0.000 0.298 240 V C 0.030 176.240 176.094 0.194 0.000 1.028 240 V CA -0.621 61.835 62.300 0.259 0.000 0.860 240 V CB 1.642 33.553 31.823 0.146 0.000 0.991 240 V HN 0.814 nan 8.190 nan 0.000 0.427 241 A N 3.877 126.825 122.820 0.212 0.000 2.273 241 A HA 0.773 5.110 4.320 0.028 0.000 0.320 241 A C 0.292 177.936 177.584 0.099 0.000 1.358 241 A CA -0.332 51.794 52.037 0.148 0.000 0.910 241 A CB 0.482 19.581 19.000 0.164 0.000 1.159 241 A HN 0.985 nan 8.150 nan 0.000 0.526 242 S N 1.452 117.159 115.700 0.013 0.000 2.621 242 S HA 0.839 5.326 4.470 0.028 0.000 0.302 242 S C -0.110 174.364 174.600 -0.210 0.000 1.093 242 S CA -0.548 57.590 58.200 -0.103 0.000 1.017 242 S CB 1.758 64.817 63.200 -0.235 0.000 1.077 242 S HN 1.050 nan 8.310 nan 0.000 0.517 243 S N 0.074 115.580 115.700 -0.323 0.000 2.538 243 S HA 0.573 5.060 4.470 0.028 0.000 0.288 243 S C -1.305 173.044 174.600 -0.418 0.000 1.108 243 S CA -0.624 57.394 58.200 -0.304 0.000 0.971 243 S CB 0.698 63.745 63.200 -0.255 0.000 1.041 243 S HN 0.676 nan 8.310 nan 0.000 0.483 244 Y N 2.153 122.453 120.300 -0.000 0.000 2.524 244 Y HA 0.361 4.930 4.550 0.032 0.000 0.266 244 Y C 1.635 177.545 175.900 0.015 0.000 1.180 244 Y CA -0.134 58.004 58.100 0.063 0.000 1.244 244 Y CB 0.022 38.451 38.460 -0.051 0.000 1.125 244 Y HN 0.626 nan 8.280 nan 0.000 0.524 248 F N 1.478 121.578 119.950 0.249 0.000 2.682 248 F HA 0.570 5.111 4.527 0.023 0.000 0.308 248 F C 1.609 177.438 175.800 0.047 0.000 1.093 248 F CA 0.314 58.414 58.000 0.166 0.000 1.244 248 F CB 0.739 39.720 39.000 -0.033 0.000 1.052 248 F HN 0.237 nan 8.300 nan 0.000 0.573 249 G N 1.460 110.293 108.800 0.055 0.000 2.305 249 G HA2 -0.309 3.668 3.960 0.028 0.000 0.287 249 G HA3 -0.309 3.668 3.960 0.028 0.000 0.287 249 G C 0.538 175.385 174.900 -0.087 0.000 1.036 249 G CA 0.364 45.411 45.100 -0.088 0.000 0.887 249 G HN 0.442 nan 8.290 nan 0.000 0.505 250 L N -0.622 120.497 121.223 -0.173 0.000 2.872 250 L HA 0.268 4.625 4.340 0.028 0.000 0.245 250 L C 2.182 179.055 176.870 0.005 0.000 1.211 250 L CA -0.769 54.068 54.840 -0.005 0.000 1.013 250 L CB -0.265 41.811 42.059 0.028 0.000 1.326 250 L HN 0.340 nan 8.230 nan 0.000 0.525 251 Y N 0.953 121.324 120.300 0.118 0.000 2.024 251 Y HA -0.441 4.124 4.550 0.026 0.000 0.257 251 Y C 2.460 178.395 175.900 0.058 0.000 1.233 251 Y CA 2.188 60.337 58.100 0.082 0.000 1.087 251 Y CB -0.898 37.611 38.460 0.082 0.000 0.905 251 Y HN 0.547 nan 8.280 nan 0.000 0.503 252 N N -0.336 118.510 118.700 0.244 0.000 2.461 252 N HA -0.091 4.665 4.740 0.028 0.000 0.188 252 N C 0.808 176.370 175.510 0.086 0.000 1.134 252 N CA 1.009 54.142 53.050 0.138 0.000 0.878 252 N CB -0.359 38.198 38.487 0.116 0.000 0.972 252 N HN 0.427 nan 8.380 nan 0.000 0.456 253 E N 0.569 120.820 120.200 0.085 0.000 2.442 253 E HA 0.045 4.412 4.350 0.028 0.000 0.195 253 E C -0.233 176.371 176.600 0.007 0.000 1.030 253 E CA 0.025 56.457 56.400 0.054 0.000 0.869 253 E CB 0.072 29.821 29.700 0.082 0.000 0.857 253 E HN 0.166 nan 8.360 nan 0.000 0.505 254 R N -0.331 120.175 120.500 0.010 0.000 2.958 254 R HA -0.103 4.254 4.340 0.028 0.000 0.277 254 R C -0.979 175.293 176.300 -0.046 0.000 0.940 254 R CA 0.172 56.258 56.100 -0.022 0.000 0.664 254 R CB -3.014 27.251 30.300 -0.057 0.000 1.551 254 R HN -0.071 nan 8.270 nan 0.000 0.455 255 V N 0.595 120.511 119.914 0.002 0.000 2.349 255 V HA 0.866 5.003 4.120 0.028 0.000 0.284 255 V C 1.011 177.225 176.094 0.201 0.000 1.014 255 V CA 0.029 62.358 62.300 0.048 0.000 0.826 255 V CB 2.047 33.897 31.823 0.044 0.000 1.009 255 V HN 0.725 nan 8.190 nan 0.000 0.431 256 G N 2.833 111.755 108.800 0.204 0.000 2.749 256 G HA2 0.932 4.909 3.960 0.028 0.000 0.300 256 G HA3 0.932 4.909 3.960 0.028 0.000 0.300 256 G C -1.438 173.651 174.900 0.315 0.000 1.352 256 G CA -0.223 44.991 45.100 0.191 0.000 0.789 256 G HN 1.135 nan 8.290 nan 0.000 0.509 257 A N -1.570 121.365 122.820 0.192 0.000 2.547 257 A HA 0.592 4.929 4.320 0.028 0.000 0.297 257 A C -1.170 176.502 177.584 0.147 0.000 1.056 257 A CA -0.354 51.828 52.037 0.243 0.000 0.688 257 A CB 1.333 20.468 19.000 0.226 0.000 1.282 257 A HN 1.678 nan 8.150 nan 0.000 0.400 258 C N 2.181 121.589 119.300 0.180 0.000 2.281 258 C HA 0.785 5.262 4.460 0.028 0.000 0.323 258 C C 0.126 175.216 174.990 0.167 0.000 1.270 258 C CA 0.102 59.220 59.018 0.166 0.000 1.559 258 C CB -0.493 27.351 27.740 0.174 0.000 2.239 258 C HN 0.791 nan 8.230 nan 0.000 0.488 259 T N 6.812 121.444 114.554 0.130 0.000 2.770 259 T HA 0.452 4.819 4.350 0.028 0.000 0.283 259 T C -0.616 174.162 174.700 0.130 0.000 0.988 259 T CA -0.223 61.943 62.100 0.110 0.000 0.957 259 T CB 1.078 69.998 68.868 0.087 0.000 0.930 259 T HN 0.594 nan 8.240 nan 0.000 0.443 260 L N 5.467 126.734 121.223 0.074 0.000 2.295 260 L HA 0.708 5.064 4.340 0.028 0.000 0.285 260 L C -0.956 175.940 176.870 0.044 0.000 1.035 260 L CA -0.396 54.481 54.840 0.062 0.000 0.806 260 L CB 1.178 43.250 42.059 0.022 0.000 1.214 260 L HN 0.417 nan 8.230 nan 0.000 0.426 261 V N 5.070 125.034 119.914 0.084 0.000 2.540 261 V HA 0.937 5.074 4.120 0.028 0.000 0.302 261 V C 0.052 176.187 176.094 0.069 0.000 1.035 261 V CA -0.126 62.196 62.300 0.036 0.000 0.873 261 V CB 1.069 32.900 31.823 0.012 0.000 0.992 261 V HN 1.019 nan 8.190 nan 0.000 0.428 262 A N 3.237 126.081 122.820 0.040 0.000 2.483 262 A HA 0.923 5.260 4.320 0.028 0.000 0.286 262 A C 1.084 178.689 177.584 0.035 0.000 1.207 262 A CA 0.075 52.152 52.037 0.067 0.000 0.764 262 A CB 1.198 20.250 19.000 0.086 0.000 1.341 262 A HN 1.157 nan 8.150 nan 0.000 0.428 263 A N -0.641 122.206 122.820 0.045 0.000 1.972 263 A HA 0.270 4.607 4.320 0.028 0.000 0.219 263 A C 0.516 178.103 177.584 0.006 0.000 1.169 263 A CA 2.323 54.376 52.037 0.026 0.000 0.635 263 A CB -0.752 18.268 19.000 0.033 0.000 0.810 263 A HN 1.067 nan 8.150 nan 0.000 0.446 264 D N -4.856 115.550 120.400 0.009 0.000 2.665 264 D HA 0.388 5.045 4.640 0.028 0.000 0.287 264 D C 0.473 176.774 176.300 0.001 0.000 1.266 264 D CA 0.075 54.075 54.000 -0.001 0.000 0.830 264 D CB 0.262 41.065 40.800 0.005 0.000 1.356 264 D HN -0.143 nan 8.370 nan 0.000 0.437 265 S N -0.638 115.059 115.700 -0.006 0.000 2.368 265 S HA -0.202 4.285 4.470 0.028 0.000 0.225 265 S C 1.479 176.087 174.600 0.014 0.000 1.030 265 S CA 1.104 59.301 58.200 -0.006 0.000 0.999 265 S CB -0.403 62.792 63.200 -0.010 0.000 0.844 265 S HN 0.621 nan 8.310 nan 0.000 0.459 266 E N 1.525 121.737 120.200 0.020 0.000 2.058 266 E HA -0.153 4.214 4.350 0.028 0.000 0.194 266 E C 1.957 178.586 176.600 0.049 0.000 0.997 266 E CA 1.674 58.093 56.400 0.033 0.000 0.801 266 E CB -0.500 29.217 29.700 0.029 0.000 0.746 266 E HN 0.518 nan 8.360 nan 0.000 0.450 267 T N 0.763 115.346 114.554 0.049 0.000 2.737 267 T HA -0.094 4.273 4.350 0.028 0.000 0.265 267 T C 1.948 176.702 174.700 0.090 0.000 1.038 267 T CA 1.181 63.323 62.100 0.071 0.000 1.144 267 T CB -0.398 68.511 68.868 0.068 0.000 0.866 267 T HN 0.049 nan 8.240 nan 0.000 0.434 268 V N 2.002 121.955 119.914 0.065 0.000 2.343 268 V HA -0.180 3.957 4.120 0.028 0.000 0.247 268 V C 2.013 178.167 176.094 0.100 0.000 1.051 268 V CA 2.008 64.347 62.300 0.065 0.000 1.036 268 V CB -0.550 31.272 31.823 -0.002 0.000 0.654 268 V HN 0.373 nan 8.190 nan 0.000 0.451 269 D N -0.371 120.078 120.400 0.081 0.000 2.117 269 D HA -0.194 4.462 4.640 0.028 0.000 0.197 269 D C 2.241 178.638 176.300 0.162 0.000 0.987 269 D CA 1.662 55.737 54.000 0.124 0.000 0.829 269 D CB -0.323 40.525 40.800 0.080 0.000 0.961 269 D HN 0.432 nan 8.370 nan 0.000 0.460 270 R N 0.560 121.136 120.500 0.127 0.000 2.073 270 R HA -0.073 4.284 4.340 0.028 0.000 0.234 270 R C 2.132 178.531 176.300 0.166 0.000 1.134 270 R CA 1.530 57.705 56.100 0.124 0.000 0.952 270 R CB -0.202 30.158 30.300 0.100 0.000 0.850 270 R HN 0.116 nan 8.270 nan 0.000 0.433 271 A N 0.157 123.099 122.820 0.203 0.000 1.902 271 A HA -0.186 4.150 4.320 0.028 0.000 0.217 271 A C 2.000 179.739 177.584 0.259 0.000 1.181 271 A CA 1.244 53.461 52.037 0.301 0.000 0.623 271 A CB -0.784 18.420 19.000 0.341 0.000 0.818 271 A HN 0.514 nan 8.150 nan 0.000 0.443 272 F N 0.779 120.736 119.950 0.012 0.000 2.216 272 F HA -0.099 4.444 4.527 0.027 0.000 0.300 272 F C 2.659 178.454 175.800 -0.009 0.000 1.085 272 F CA 1.212 59.174 58.000 -0.063 0.000 1.326 272 F CB -0.416 38.558 39.000 -0.043 0.000 1.027 272 F HN 0.242 nan 8.300 nan 0.000 0.497 273 S N -0.442 115.296 115.700 0.063 0.000 2.370 273 S HA -0.225 4.262 4.470 0.028 0.000 0.226 273 S C 2.055 176.628 174.600 -0.045 0.000 1.033 273 S CA 1.521 59.710 58.200 -0.017 0.000 1.011 273 S CB -0.260 62.969 63.200 0.050 0.000 0.852 273 S HN 0.483 nan 8.310 nan 0.000 0.457 274 Q N 0.063 119.900 119.800 0.063 0.000 2.172 274 Q HA 0.013 4.370 4.340 0.028 0.000 0.200 274 Q C 2.123 178.203 176.000 0.133 0.000 0.964 274 Q CA 0.942 56.825 55.803 0.133 0.000 0.855 274 Q CB -0.403 28.488 28.738 0.255 0.000 0.918 274 Q HN 0.662 nan 8.270 nan 0.000 0.444 275 M N 0.841 120.429 119.600 -0.020 0.000 2.117 275 M HA -0.202 4.294 4.480 0.028 0.000 0.262 275 M C 1.793 177.913 176.300 -0.301 0.000 1.065 275 M CA 1.590 56.757 55.300 -0.222 0.000 1.114 275 M CB 0.079 32.353 32.600 -0.544 0.000 1.361 275 M HN -0.030 nan 8.290 nan 0.000 0.408 276 K N 0.208 120.322 120.400 -0.477 0.000 2.032 276 K HA -0.153 4.184 4.320 0.028 0.000 0.209 276 K C 2.014 178.486 176.600 -0.213 0.000 1.048 276 K CA 1.599 57.658 56.287 -0.380 0.000 0.927 276 K CB -0.422 31.852 32.500 -0.376 0.000 0.712 276 K HN 0.478 nan 8.250 nan 0.000 0.441 277 A N 1.500 124.237 122.820 -0.138 0.000 1.908 277 A HA -0.161 4.176 4.320 0.028 0.000 0.218 277 A C 2.376 179.910 177.584 -0.083 0.000 1.181 277 A CA 1.946 53.931 52.037 -0.087 0.000 0.627 277 A CB -0.754 18.224 19.000 -0.037 0.000 0.818 277 A HN 0.359 nan 8.150 nan 0.000 0.445 278 A N -0.339 122.450 122.820 -0.051 0.000 1.933 278 A HA -0.068 4.269 4.320 0.028 0.000 0.218 278 A C 2.104 179.618 177.584 -0.116 0.000 1.175 278 A CA 1.542 53.561 52.037 -0.030 0.000 0.628 278 A CB -0.540 18.498 19.000 0.064 0.000 0.814 278 A HN 0.514 nan 8.150 nan 0.000 0.444 279 I N -1.442 119.009 120.570 -0.199 0.000 2.286 279 I HA -0.175 4.012 4.170 0.028 0.000 0.245 279 I C 2.673 178.510 176.117 -0.467 0.000 1.104 279 I CA 1.174 62.231 61.300 -0.404 0.000 1.397 279 I CB -0.277 37.505 38.000 -0.363 0.000 1.072 279 I HN 0.314 nan 8.210 nan 0.000 0.417 280 R N 1.169 121.495 120.500 -0.290 0.000 2.105 280 R HA -0.165 4.191 4.340 0.028 0.000 0.239 280 R C 2.031 178.215 176.300 -0.194 0.000 1.135 280 R CA 1.665 57.625 56.100 -0.233 0.000 0.967 280 R CB -0.179 30.024 30.300 -0.162 0.000 0.861 280 R HN 0.362 nan 8.270 nan 0.000 0.442 281 A N 0.144 122.871 122.820 -0.156 0.000 2.238 281 A HA -0.037 4.299 4.320 0.028 0.000 0.208 281 A C 1.341 178.868 177.584 -0.095 0.000 1.177 281 A CA 0.525 52.501 52.037 -0.101 0.000 0.804 281 A CB -0.210 18.751 19.000 -0.064 0.000 0.823 281 A HN 0.350 nan 8.150 nan 0.000 0.482 282 N N -0.707 117.893 118.700 -0.167 0.000 2.831 282 N HA 0.039 4.796 4.740 0.028 0.000 0.233 282 N C 0.876 176.357 175.510 -0.048 0.000 1.031 282 N CA 1.529 54.521 53.050 -0.097 0.000 1.198 282 N CB 0.027 38.461 38.487 -0.087 0.000 1.595 282 N HN 0.432 nan 8.380 nan 0.000 0.588 283 Y N -1.439 118.857 120.300 -0.007 0.000 2.626 283 Y HA 0.589 5.156 4.550 0.029 0.000 0.248 283 Y C 1.143 177.037 175.900 -0.010 0.000 1.147 283 Y CA 0.295 58.394 58.100 -0.003 0.000 1.219 283 Y CB -0.004 38.459 38.460 0.004 0.000 1.279 283 Y HN 0.138 nan 8.280 nan 0.000 0.541 284 S N 0.987 116.505 115.700 -0.304 0.000 1.411 284 S HA -0.299 4.187 4.470 0.028 0.000 0.245 284 S C -0.147 174.354 174.600 -0.166 0.000 0.674 284 S CA 1.895 59.974 58.200 -0.201 0.000 1.197 284 S CB -1.837 61.299 63.200 -0.106 0.000 1.384 284 S HN 1.047 nan 8.310 nan 0.000 0.504 285 N N 0.787 119.516 118.700 0.048 0.000 2.859 285 N HA 0.682 5.439 4.740 0.028 0.000 0.250 285 N C -3.397 172.319 175.510 0.344 0.000 1.341 285 N CA -1.081 52.057 53.050 0.147 0.000 0.881 285 N CB 1.460 39.996 38.487 0.082 0.000 1.516 285 N HN 0.301 nan 8.380 nan 0.000 0.503 286 P HA 0.459 nan 4.420 nan 0.000 0.283 286 P C -2.752 174.552 177.300 0.008 0.000 1.271 286 P CA -1.522 61.651 63.100 0.122 0.000 0.841 286 P CB 0.383 32.112 31.700 0.048 0.000 1.122 287 P HA 0.124 nan 4.420 nan 0.000 0.276 287 P C 0.382 177.631 177.300 -0.085 0.000 1.243 287 P CA -0.020 63.046 63.100 -0.057 0.000 0.768 287 P CB 0.672 32.330 31.700 -0.071 0.000 0.856 288 A N 3.248 126.039 122.820 -0.050 0.000 1.897 288 A HA -0.205 4.132 4.320 0.028 0.000 0.215 288 A C 2.145 179.683 177.584 -0.077 0.000 1.181 288 A CA 1.598 53.590 52.037 -0.076 0.000 0.620 288 A CB -1.581 17.396 19.000 -0.039 0.000 0.821 288 A HN 0.665 nan 8.150 nan 0.000 0.443 289 H N -0.236 118.773 119.070 -0.103 0.000 2.290 289 H HA -0.080 4.476 4.556 0.000 0.000 0.298 289 H C 2.181 177.443 175.328 -0.111 0.000 1.087 289 H CA 2.344 58.340 56.048 -0.087 0.000 1.291 289 H CB -0.518 29.208 29.762 -0.060 0.000 1.369 289 H HN 0.340 nan 8.280 nan 0.000 0.492 290 G N -0.425 108.313 108.800 -0.103 0.000 2.402 290 G HA2 -0.208 3.768 3.960 0.028 0.000 0.216 290 G HA3 -0.208 3.768 3.960 0.028 0.000 0.216 290 G C 1.887 176.608 174.900 -0.299 0.000 1.162 290 G CA 0.827 45.818 45.100 -0.181 0.000 0.777 290 G HN 0.617 nan 8.290 nan 0.000 0.539 291 A N 0.642 123.250 122.820 -0.353 0.000 1.930 291 A HA 0.066 4.403 4.320 0.028 0.000 0.217 291 A C 2.676 180.062 177.584 -0.331 0.000 1.175 291 A CA 2.115 53.830 52.037 -0.538 0.000 0.627 291 A CB -0.526 17.883 19.000 -0.984 0.000 0.815 291 A HN 0.294 nan 8.150 nan 0.000 0.443 292 S N -0.397 115.136 115.700 -0.279 0.000 2.368 292 S HA -0.140 4.346 4.470 0.028 0.000 0.225 292 S C 1.923 176.391 174.600 -0.221 0.000 1.030 292 S CA 1.435 59.517 58.200 -0.197 0.000 0.999 292 S CB -0.468 62.633 63.200 -0.165 0.000 0.844 292 S HN 0.359 nan 8.310 nan 0.000 0.459 293 V N 1.453 121.178 119.914 -0.315 0.000 2.287 293 V HA -0.177 3.960 4.120 0.028 0.000 0.248 293 V C 2.320 178.200 176.094 -0.357 0.000 1.053 293 V CA 1.658 63.778 62.300 -0.300 0.000 1.027 293 V CB -0.790 30.841 31.823 -0.319 0.000 0.646 293 V HN 0.337 nan 8.190 nan 0.000 0.447 294 V N 0.141 119.734 119.914 -0.534 0.000 2.295 294 V HA -0.276 3.861 4.120 0.028 0.000 0.246 294 V C 2.699 178.473 176.094 -0.533 0.000 1.049 294 V CA 2.143 63.906 62.300 -0.895 0.000 1.024 294 V CB -1.166 29.933 31.823 -1.207 0.000 0.648 294 V HN 0.573 nan 8.190 nan 0.000 0.447 295 A N -0.406 122.258 122.820 -0.260 0.000 1.902 295 A HA -0.240 4.097 4.320 0.028 0.000 0.217 295 A C 2.397 179.880 177.584 -0.168 0.000 1.181 295 A CA 2.563 54.504 52.037 -0.161 0.000 0.623 295 A CB -1.062 17.920 19.000 -0.030 0.000 0.818 295 A HN 0.506 nan 8.150 nan 0.000 0.443 296 T N 0.292 114.750 114.554 -0.161 0.000 2.720 296 T HA -0.125 4.242 4.350 0.028 0.000 0.268 296 T C 1.794 176.393 174.700 -0.169 0.000 1.037 296 T CA 1.635 63.640 62.100 -0.159 0.000 1.144 296 T CB -0.399 68.392 68.868 -0.129 0.000 0.864 296 T HN 0.431 nan 8.240 nan 0.000 0.444 297 I N 0.426 120.896 120.570 -0.166 0.000 2.193 297 I HA -0.080 4.106 4.170 0.028 0.000 0.240 297 I C 2.250 178.304 176.117 -0.105 0.000 1.084 297 I CA 1.137 62.374 61.300 -0.105 0.000 1.365 297 I CB -0.304 37.669 38.000 -0.045 0.000 1.064 297 I HN 0.173 nan 8.210 nan 0.000 0.410 298 L N 0.330 121.444 121.223 -0.182 0.000 2.191 298 L HA -0.158 4.199 4.340 0.028 0.000 0.212 298 L C 2.371 179.184 176.870 -0.094 0.000 1.103 298 L CA 1.468 56.218 54.840 -0.150 0.000 0.769 298 L CB -0.490 41.420 42.059 -0.248 0.000 0.908 298 L HN 0.369 nan 8.230 nan 0.000 0.438 299 S N -2.086 113.549 115.700 -0.109 0.000 2.577 299 S HA 0.019 4.506 4.470 0.028 0.000 0.219 299 S C 0.588 175.142 174.600 -0.078 0.000 0.962 299 S CA -0.508 57.641 58.200 -0.085 0.000 0.921 299 S CB -0.259 62.888 63.200 -0.088 0.000 0.789 299 S HN 0.376 nan 8.310 nan 0.000 0.497 300 N N 0.792 119.445 118.700 -0.078 0.000 2.399 300 N HA 0.186 4.943 4.740 0.028 0.000 0.280 300 N C -0.737 174.749 175.510 -0.040 0.000 1.008 300 N CA -0.248 52.756 53.050 -0.077 0.000 0.894 300 N CB 1.855 40.270 38.487 -0.120 0.000 1.273 300 N HN -0.096 nan 8.380 nan 0.000 0.486 301 D N 2.987 123.368 120.400 -0.031 0.000 2.123 301 D HA -0.123 4.534 4.640 0.028 0.000 0.196 301 D C 1.686 177.983 176.300 -0.005 0.000 0.992 301 D CA 1.304 55.297 54.000 -0.012 0.000 0.833 301 D CB -0.062 40.729 40.800 -0.015 0.000 0.954 301 D HN 0.694 nan 8.370 nan 0.000 0.455 302 A N 0.716 123.526 122.820 -0.016 0.000 1.855 302 A HA -0.103 4.234 4.320 0.028 0.000 0.215 302 A C 2.431 180.019 177.584 0.005 0.000 1.191 302 A CA 0.921 52.952 52.037 -0.010 0.000 0.613 302 A CB -0.872 18.116 19.000 -0.019 0.000 0.829 302 A HN 0.188 nan 8.150 nan 0.000 0.442 303 L N -1.061 120.160 121.223 -0.003 0.000 2.046 303 L HA -0.181 4.176 4.340 0.028 0.000 0.208 303 L C 2.842 179.767 176.870 0.092 0.000 1.077 303 L CA 1.712 56.567 54.840 0.026 0.000 0.747 303 L CB -0.487 41.564 42.059 -0.013 0.000 0.896 303 L HN 0.455 nan 8.230 nan 0.000 0.432 304 R N 0.277 120.830 120.500 0.090 0.000 2.096 304 R HA -0.176 4.180 4.340 0.028 0.000 0.235 304 R C 2.286 178.692 176.300 0.177 0.000 1.127 304 R CA 1.371 57.589 56.100 0.197 0.000 0.968 304 R CB -0.166 30.221 30.300 0.145 0.000 0.861 304 R HN 0.357 nan 8.270 nan 0.000 0.440 305 A N 1.059 123.922 122.820 0.070 0.000 1.902 305 A HA -0.131 4.205 4.320 0.028 0.000 0.217 305 A C 2.126 179.702 177.584 -0.014 0.000 1.181 305 A CA 1.284 53.328 52.037 0.010 0.000 0.623 305 A CB -0.422 18.575 19.000 -0.005 0.000 0.818 305 A HN 0.326 nan 8.150 nan 0.000 0.443 306 I N -2.323 118.259 120.570 0.020 0.000 2.179 306 I HA -0.264 3.923 4.170 0.028 0.000 0.242 306 I C 2.423 178.536 176.117 -0.006 0.000 1.088 306 I CA 1.671 62.974 61.300 0.005 0.000 1.357 306 I CB -0.369 37.650 38.000 0.032 0.000 1.051 306 I HN 0.739 nan 8.210 nan 0.000 0.409 307 W N 2.336 123.561 121.300 -0.124 0.000 2.355 307 W HA -0.193 4.484 4.660 0.028 0.000 0.309 307 W C 2.351 178.717 176.519 -0.255 0.000 1.206 307 W CA 1.544 58.762 57.345 -0.212 0.000 1.284 307 W CB -0.333 28.975 29.460 -0.253 0.000 1.145 307 W HN 0.050 nan 8.180 nan 0.000 0.502 308 E N -0.222 119.630 120.200 -0.580 0.000 2.118 308 E HA -0.337 4.030 4.350 0.028 0.000 0.195 308 E C 2.004 178.243 176.600 -0.603 0.000 0.992 308 E CA 1.677 57.572 56.400 -0.841 0.000 0.804 308 E CB -0.360 29.084 29.700 -0.427 0.000 0.741 308 E HN 0.259 nan 8.360 nan 0.000 0.458 309 Q N 1.214 120.793 119.800 -0.368 0.000 2.119 309 Q HA -0.156 4.201 4.340 0.028 0.000 0.201 309 Q C 1.554 177.373 176.000 -0.302 0.000 0.972 309 Q CA 1.526 57.164 55.803 -0.274 0.000 0.847 309 Q CB 0.049 28.689 28.738 -0.162 0.000 0.903 309 Q HN 0.288 nan 8.270 nan 0.000 0.433 310 E N -0.398 119.608 120.200 -0.323 0.000 2.077 310 E HA -0.189 4.178 4.350 0.028 0.000 0.193 310 E C 1.803 178.145 176.600 -0.429 0.000 0.989 310 E CA 1.111 57.336 56.400 -0.292 0.000 0.800 310 E CB -0.206 29.373 29.700 -0.202 0.000 0.746 310 E HN 0.262 nan 8.360 nan 0.000 0.452 311 L N 0.991 121.804 121.223 -0.683 0.000 2.056 311 L HA -0.135 4.222 4.340 0.028 0.000 0.207 311 L C 2.194 178.693 176.870 -0.618 0.000 1.078 311 L CA 1.928 56.297 54.840 -0.785 0.000 0.749 311 L CB -0.796 40.594 42.059 -1.115 0.000 0.901 311 L HN 0.015 nan 8.230 nan 0.000 0.433 312 T N -0.188 114.065 114.554 -0.502 0.000 2.684 312 T HA -0.190 4.177 4.350 0.028 0.000 0.267 312 T C 1.477 176.027 174.700 -0.250 0.000 1.036 312 T CA 1.655 63.552 62.100 -0.337 0.000 1.148 312 T CB -0.396 68.309 68.868 -0.271 0.000 0.863 312 T HN 0.406 nan 8.240 nan 0.000 0.436 313 D N 0.890 121.152 120.400 -0.230 0.000 2.123 313 D HA -0.064 4.593 4.640 0.028 0.000 0.196 313 D C 2.098 178.318 176.300 -0.133 0.000 0.992 313 D CA 1.094 55.008 54.000 -0.143 0.000 0.833 313 D CB -0.323 40.410 40.800 -0.112 0.000 0.954 313 D HN 0.399 nan 8.370 nan 0.000 0.455 314 M N -0.067 119.366 119.600 -0.278 0.000 2.086 314 M HA -0.130 4.367 4.480 0.028 0.000 0.261 314 M C 2.388 178.623 176.300 -0.108 0.000 1.067 314 M CA 1.127 56.209 55.300 -0.363 0.000 1.116 314 M CB -0.212 31.939 32.600 -0.750 0.000 1.348 314 M HN -0.077 nan 8.290 nan 0.000 0.407 315 R N 0.617 120.991 120.500 -0.211 0.000 2.083 315 R HA -0.209 4.148 4.340 0.028 0.000 0.237 315 R C 2.047 178.346 176.300 -0.001 0.000 1.137 315 R CA 1.977 58.032 56.100 -0.075 0.000 0.951 315 R CB -0.188 30.005 30.300 -0.178 0.000 0.851 315 R HN 0.485 nan 8.270 nan 0.000 0.434 316 Q N -0.409 119.368 119.800 -0.038 0.000 2.119 316 Q HA -0.158 4.199 4.340 0.028 0.000 0.201 316 Q C 2.284 178.305 176.000 0.035 0.000 0.972 316 Q CA 1.327 57.126 55.803 -0.006 0.000 0.847 316 Q CB -0.158 28.562 28.738 -0.030 0.000 0.903 316 Q HN 0.325 nan 8.270 nan 0.000 0.433 317 R N 0.713 121.255 120.500 0.069 0.000 2.096 317 R HA -0.129 4.227 4.340 0.028 0.000 0.235 317 R C 2.129 178.497 176.300 0.114 0.000 1.127 317 R CA 1.089 57.256 56.100 0.111 0.000 0.968 317 R CB -0.156 30.262 30.300 0.197 0.000 0.861 317 R HN 0.248 nan 8.270 nan 0.000 0.440 318 I N 0.444 121.106 120.570 0.154 0.000 2.226 318 I HA -0.289 3.898 4.170 0.028 0.000 0.245 318 I C 2.553 178.708 176.117 0.063 0.000 1.100 318 I CA 1.212 62.581 61.300 0.115 0.000 1.374 318 I CB -0.236 37.856 38.000 0.154 0.000 1.057 318 I HN 0.202 nan 8.210 nan 0.000 0.413 319 Q N 1.138 120.975 119.800 0.062 0.000 2.084 319 Q HA -0.181 4.176 4.340 0.028 0.000 0.202 319 Q C 2.235 178.259 176.000 0.040 0.000 0.978 319 Q CA 1.712 57.544 55.803 0.048 0.000 0.844 319 Q CB -0.127 28.635 28.738 0.040 0.000 0.898 319 Q HN 0.309 nan 8.270 nan 0.000 0.426 320 R N -1.035 119.488 120.500 0.038 0.000 2.096 320 R HA -0.086 4.271 4.340 0.028 0.000 0.235 320 R C 2.102 178.422 176.300 0.034 0.000 1.127 320 R CA 1.503 57.622 56.100 0.032 0.000 0.968 320 R CB -0.218 30.100 30.300 0.029 0.000 0.861 320 R HN 0.358 nan 8.270 nan 0.000 0.440 321 M N 0.174 119.792 119.600 0.030 0.000 2.175 321 M HA -0.102 4.395 4.480 0.028 0.000 0.264 321 M C 2.040 178.366 176.300 0.044 0.000 1.063 321 M CA 1.510 56.822 55.300 0.020 0.000 1.119 321 M CB -0.776 31.811 32.600 -0.022 0.000 1.377 321 M HN 0.087 nan 8.290 nan 0.000 0.415 322 R N -0.184 120.339 120.500 0.040 0.000 2.083 322 R HA -0.214 4.142 4.340 0.028 0.000 0.237 322 R C 2.301 178.660 176.300 0.099 0.000 1.137 322 R CA 1.655 57.799 56.100 0.074 0.000 0.951 322 R CB -0.427 29.907 30.300 0.056 0.000 0.851 322 R HN 0.308 nan 8.270 nan 0.000 0.434 323 Q N 0.881 120.718 119.800 0.061 0.000 2.046 323 Q HA -0.136 4.221 4.340 0.028 0.000 0.200 323 Q C 1.916 177.939 176.000 0.037 0.000 0.975 323 Q CA 1.339 57.166 55.803 0.040 0.000 0.836 323 Q CB -0.261 28.494 28.738 0.028 0.000 0.896 323 Q HN 0.218 nan 8.270 nan 0.000 0.428 324 L N -0.302 120.951 121.223 0.051 0.000 2.083 324 L HA -0.055 4.302 4.340 0.028 0.000 0.209 324 L C 1.978 178.887 176.870 0.065 0.000 1.083 324 L CA 1.571 56.437 54.840 0.043 0.000 0.752 324 L CB -0.823 41.261 42.059 0.042 0.000 0.899 324 L HN 0.354 nan 8.230 nan 0.000 0.433 325 F N -0.624 119.275 119.950 -0.086 0.000 2.069 325 F HA -0.232 4.313 4.527 0.029 0.000 0.298 325 F C 2.274 177.971 175.800 -0.172 0.000 1.113 325 F CA 2.098 60.019 58.000 -0.133 0.000 1.214 325 F CB -0.777 38.144 39.000 -0.132 0.000 0.978 325 F HN -0.077 nan 8.300 nan 0.000 0.474 326 V N 0.921 120.749 119.914 -0.144 0.000 2.295 326 V HA -0.352 3.785 4.120 0.028 0.000 0.246 326 V C 2.261 178.238 176.094 -0.195 0.000 1.049 326 V CA 2.199 64.354 62.300 -0.241 0.000 1.024 326 V CB -0.917 30.847 31.823 -0.098 0.000 0.648 326 V HN 0.345 nan 8.190 nan 0.000 0.447 327 N N 0.231 118.866 118.700 -0.107 0.000 2.069 327 N HA -0.148 4.609 4.740 0.028 0.000 0.191 327 N C 1.892 177.337 175.510 -0.108 0.000 1.031 327 N CA 2.089 55.090 53.050 -0.081 0.000 0.852 327 N CB -0.795 37.667 38.487 -0.042 0.000 1.018 327 N HN 0.481 nan 8.380 nan 0.000 0.423 328 T N 1.601 116.076 114.554 -0.131 0.000 2.857 328 T HA 0.072 4.439 4.350 0.028 0.000 0.266 328 T C 2.133 176.710 174.700 -0.206 0.000 1.048 328 T CA 0.403 62.424 62.100 -0.132 0.000 1.139 328 T CB -0.177 68.637 68.868 -0.089 0.000 0.874 328 T HN 0.116 nan 8.240 nan 0.000 0.455 329 L N 0.838 121.845 121.223 -0.360 0.000 2.046 329 L HA -0.154 4.203 4.340 0.028 0.000 0.208 329 L C 2.975 179.713 176.870 -0.221 0.000 1.077 329 L CA 1.411 55.993 54.840 -0.430 0.000 0.747 329 L CB -0.507 41.047 42.059 -0.841 0.000 0.896 329 L HN 0.304 nan 8.230 nan 0.000 0.432 330 Q N 0.214 119.919 119.800 -0.158 0.000 2.050 330 Q HA -0.241 4.116 4.340 0.028 0.000 0.202 330 Q C 2.002 177.965 176.000 -0.061 0.000 0.980 330 Q CA 1.727 57.487 55.803 -0.072 0.000 0.840 330 Q CB 0.062 28.771 28.738 -0.048 0.000 0.898 330 Q HN 0.549 nan 8.270 nan 0.000 0.424 331 E N -0.117 120.041 120.200 -0.071 0.000 2.204 331 E HA -0.134 4.233 4.350 0.028 0.000 0.195 331 E C 1.434 178.003 176.600 -0.053 0.000 0.990 331 E CA 0.660 57.028 56.400 -0.053 0.000 0.821 331 E CB 0.201 29.872 29.700 -0.049 0.000 0.750 331 E HN 0.088 nan 8.360 nan 0.000 0.477 332 K N -0.336 120.019 120.400 -0.076 0.000 2.458 332 K HA 0.090 4.427 4.320 0.028 0.000 0.194 332 K C 0.788 177.354 176.600 -0.056 0.000 1.024 332 K CA 0.604 56.849 56.287 -0.070 0.000 1.108 332 K CB 0.867 33.309 32.500 -0.096 0.000 0.846 332 K HN 0.253 nan 8.250 nan 0.000 0.518 333 G N 0.941 109.714 108.800 -0.044 0.000 2.142 333 G HA2 -0.297 3.680 3.960 0.028 0.000 0.225 333 G HA3 -0.297 3.680 3.960 0.028 0.000 0.225 333 G C 0.930 175.826 174.900 -0.007 0.000 1.015 333 G CA 0.356 45.444 45.100 -0.021 0.000 0.716 333 G HN 0.348 nan 8.290 nan 0.000 0.508 334 A N -0.264 122.552 122.820 -0.007 0.000 1.969 334 A HA 0.131 4.468 4.320 0.028 0.000 0.218 334 A C 2.005 179.640 177.584 0.086 0.000 1.169 334 A CA 2.209 54.280 52.037 0.056 0.000 0.635 334 A CB -0.394 18.663 19.000 0.094 0.000 0.810 334 A HN 1.276 nan 8.150 nan 0.000 0.445 335 N N -2.077 116.658 118.700 0.058 0.000 1.904 335 N HA -0.216 4.541 4.740 0.028 0.000 0.217 335 N C 0.376 175.917 175.510 0.052 0.000 1.020 335 N CA 1.554 54.631 53.050 0.045 0.000 3.606 335 N CB -0.899 37.609 38.487 0.034 0.000 0.733 335 N HN 0.568 nan 8.380 nan 0.000 0.351 336 R N 1.808 122.353 120.500 0.074 0.000 2.758 336 R HA -0.023 4.334 4.340 0.028 0.000 0.263 336 R C -0.105 176.176 176.300 -0.032 0.000 1.010 336 R CA 0.299 56.385 56.100 -0.024 0.000 1.114 336 R CB 0.129 30.330 30.300 -0.166 0.000 0.985 336 R HN 0.177 nan 8.270 nan 0.000 0.439 337 D N 2.057 122.398 120.400 -0.099 0.000 2.352 337 D HA 0.012 4.669 4.640 0.028 0.000 0.245 337 D C -0.406 175.788 176.300 -0.176 0.000 1.224 337 D CA 0.138 54.108 54.000 -0.049 0.000 0.879 337 D CB 0.189 41.002 40.800 0.022 0.000 1.057 337 D HN 0.352 nan 8.370 nan 0.000 0.491 338 F N 1.283 121.134 119.950 -0.165 0.000 2.678 338 F HA 0.035 4.579 4.527 0.028 0.000 0.305 338 F C 2.427 177.835 175.800 -0.655 0.000 1.090 338 F CA -0.141 57.562 58.000 -0.496 0.000 1.272 338 F CB 0.251 38.975 39.000 -0.461 0.000 1.060 338 F HN 0.380 nan 8.300 nan 0.000 0.576 339 S N 0.540 116.148 115.700 -0.152 0.000 2.465 339 S HA -0.274 4.213 4.470 0.028 0.000 0.241 339 S C 2.013 176.566 174.600 -0.079 0.000 1.000 339 S CA 1.221 59.369 58.200 -0.088 0.000 0.964 339 S CB -1.334 61.869 63.200 0.005 0.000 0.763 339 S HN 0.508 nan 8.310 nan 0.000 0.512 340 F N 1.418 121.398 119.950 0.051 0.000 2.202 340 F HA 0.099 4.642 4.527 0.028 0.000 0.301 340 F C 1.769 177.634 175.800 0.109 0.000 1.082 340 F CA 0.282 58.323 58.000 0.068 0.000 1.313 340 F CB -0.968 38.058 39.000 0.043 0.000 1.024 340 F HN 0.167 nan 8.300 nan 0.000 0.495 341 I N 0.763 121.120 120.570 -0.355 0.000 2.335 341 I HA -0.280 3.907 4.170 0.028 0.000 0.251 341 I C 2.398 178.552 176.117 0.063 0.000 1.129 341 I CA 1.365 62.633 61.300 -0.053 0.000 1.402 341 I CB -0.512 37.438 38.000 -0.084 0.000 1.069 341 I HN 0.169 nan 8.210 nan 0.000 0.424 342 I N 0.472 121.061 120.570 0.032 0.000 2.361 342 I HA -0.287 3.899 4.170 0.028 0.000 0.251 342 I C 2.128 178.297 176.117 0.085 0.000 1.133 342 I CA 1.547 62.881 61.300 0.056 0.000 1.413 342 I CB -0.219 37.804 38.000 0.039 0.000 1.073 342 I HN 0.130 nan 8.210 nan 0.000 0.424 343 K N -0.162 120.309 120.400 0.117 0.000 2.379 343 K HA 0.084 4.420 4.320 0.028 0.000 0.194 343 K C 0.518 177.205 176.600 0.145 0.000 1.031 343 K CA 0.039 56.401 56.287 0.126 0.000 1.037 343 K CB 0.205 32.785 32.500 0.134 0.000 0.824 343 K HN 0.339 nan 8.250 nan 0.000 0.516 344 Q N 0.770 120.672 119.800 0.170 0.000 2.382 344 Q HA 0.146 4.503 4.340 0.028 0.000 0.229 344 Q C -0.593 175.484 176.000 0.129 0.000 1.006 344 Q CA -0.201 55.705 55.803 0.172 0.000 0.916 344 Q CB 0.739 29.609 28.738 0.219 0.000 1.235 344 Q HN 0.014 nan 8.270 nan 0.000 0.512 345 N N 0.266 119.040 118.700 0.124 0.000 2.372 345 N HA 0.582 5.339 4.740 0.028 0.000 0.285 345 N C -0.259 175.282 175.510 0.052 0.000 1.008 345 N CA 0.333 53.448 53.050 0.109 0.000 0.880 345 N CB 1.808 40.386 38.487 0.151 0.000 1.239 345 N HN 0.842 nan 8.380 nan 0.000 0.484 346 G N 0.820 109.636 108.800 0.027 0.000 2.500 346 G HA2 -0.214 3.763 3.960 0.028 0.000 0.209 346 G HA3 -0.214 3.763 3.960 0.028 0.000 0.209 346 G C 0.649 175.410 174.900 -0.232 0.000 1.283 346 G CA -0.238 44.800 45.100 -0.104 0.000 0.960 346 G HN 0.428 nan 8.290 nan 0.000 0.528 347 M N -0.497 118.766 119.600 -0.561 0.000 2.319 347 M HA 0.266 4.762 4.480 0.028 0.000 0.265 347 M C 0.320 176.251 176.300 -0.616 0.000 1.068 347 M CA 1.310 56.193 55.300 -0.695 0.000 1.118 347 M CB -0.015 31.858 32.600 -1.212 0.000 1.395 347 M HN 0.211 nan 8.290 nan 0.000 0.435 348 F N -0.288 119.546 119.950 -0.194 0.000 2.480 348 F HA 0.516 5.060 4.527 0.028 0.000 0.329 348 F C 0.128 175.866 175.800 -0.103 0.000 1.091 348 F CA -1.074 56.832 58.000 -0.156 0.000 0.972 348 F CB 1.617 40.495 39.000 -0.202 0.000 1.150 348 F HN -0.269 nan 8.300 nan 0.000 0.467 349 S N 1.399 117.193 115.700 0.157 0.000 2.564 349 S HA 0.583 5.070 4.470 0.028 0.000 0.274 349 S C -1.419 173.307 174.600 0.211 0.000 1.124 349 S CA -0.636 57.652 58.200 0.147 0.000 0.869 349 S CB 1.217 64.554 63.200 0.230 0.000 1.105 349 S HN 0.232 nan 8.310 nan 0.000 0.472 350 F N 2.762 122.806 119.950 0.158 0.000 2.467 350 F HA 0.190 4.734 4.527 0.028 0.000 0.362 350 F C 1.986 177.993 175.800 0.346 0.000 1.090 350 F CA -0.948 57.145 58.000 0.155 0.000 1.202 350 F CB 0.784 39.794 39.000 0.018 0.000 1.113 350 F HN 0.702 nan 8.300 nan 0.000 0.541 351 S N 1.337 117.353 115.700 0.527 0.000 2.489 351 S HA 0.155 4.642 4.470 0.028 0.000 0.228 351 S C 1.731 176.691 174.600 0.600 0.000 0.995 351 S CA 0.466 59.008 58.200 0.570 0.000 0.934 351 S CB -0.365 63.099 63.200 0.440 0.000 0.771 351 S HN 1.220 nan 8.310 nan 0.000 0.522 352 G N 0.731 109.796 108.800 0.441 0.000 2.175 352 G HA2 -0.219 3.758 3.960 0.028 0.000 0.244 352 G HA3 -0.219 3.758 3.960 0.028 0.000 0.244 352 G C -0.018 175.009 174.900 0.211 0.000 0.982 352 G CA 0.163 45.465 45.100 0.336 0.000 0.641 352 G HN 0.529 nan 8.290 nan 0.000 0.527 353 L N 2.116 123.463 121.223 0.207 0.000 2.439 353 L HA 0.462 4.819 4.340 0.028 0.000 0.269 353 L C 1.673 178.578 176.870 0.057 0.000 1.179 353 L CA 0.151 55.074 54.840 0.138 0.000 0.828 353 L CB 0.708 42.857 42.059 0.150 0.000 1.106 353 L HN 0.423 nan 8.230 nan 0.000 0.467 354 T N -1.341 113.239 114.554 0.042 0.000 2.788 354 T HA 0.144 4.511 4.350 0.028 0.000 0.287 354 T C 1.033 175.735 174.700 0.004 0.000 1.007 354 T CA -0.643 61.461 62.100 0.007 0.000 1.005 354 T CB 0.959 69.834 68.868 0.011 0.000 1.012 354 T HN 0.764 nan 8.240 nan 0.000 0.530 355 K N 0.401 120.793 120.400 -0.014 0.000 2.152 355 K HA -0.191 4.146 4.320 0.028 0.000 0.206 355 K C 1.609 178.210 176.600 0.002 0.000 1.048 355 K CA 1.706 57.986 56.287 -0.010 0.000 0.933 355 K CB -0.247 32.242 32.500 -0.019 0.000 0.721 355 K HN 0.621 nan 8.250 nan 0.000 0.447 356 E N 1.224 121.428 120.200 0.008 0.000 2.112 356 E HA -0.090 4.277 4.350 0.028 0.000 0.190 356 E C 2.142 178.759 176.600 0.028 0.000 0.979 356 E CA 1.126 57.535 56.400 0.014 0.000 0.814 356 E CB -0.014 29.695 29.700 0.014 0.000 0.762 356 E HN 0.399 nan 8.360 nan 0.000 0.460 357 Q N 0.046 119.870 119.800 0.039 0.000 2.084 357 Q HA -0.134 4.223 4.340 0.028 0.000 0.202 357 Q C 2.187 178.223 176.000 0.059 0.000 0.978 357 Q CA 1.384 57.223 55.803 0.060 0.000 0.844 357 Q CB -0.057 28.723 28.738 0.070 0.000 0.898 357 Q HN 0.159 nan 8.270 nan 0.000 0.426 358 V N 0.832 120.771 119.914 0.042 0.000 2.295 358 V HA -0.251 3.886 4.120 0.028 0.000 0.246 358 V C 2.144 178.240 176.094 0.002 0.000 1.049 358 V CA 1.441 63.759 62.300 0.030 0.000 1.024 358 V CB -0.528 31.309 31.823 0.024 0.000 0.648 358 V HN 0.328 nan 8.190 nan 0.000 0.447 359 L N 0.420 121.642 121.223 -0.002 0.000 2.012 359 L HA -0.195 4.162 4.340 0.028 0.000 0.210 359 L C 2.573 179.436 176.870 -0.012 0.000 1.073 359 L CA 2.231 57.059 54.840 -0.021 0.000 0.748 359 L CB -0.793 41.259 42.059 -0.011 0.000 0.891 359 L HN 0.222 nan 8.230 nan 0.000 0.431 360 R N -0.844 119.673 120.500 0.028 0.000 2.081 360 R HA -0.162 4.194 4.340 0.028 0.000 0.235 360 R C 2.384 178.764 176.300 0.133 0.000 1.131 360 R CA 1.779 57.919 56.100 0.066 0.000 0.960 360 R CB -0.380 29.981 30.300 0.102 0.000 0.856 360 R HN 0.447 nan 8.270 nan 0.000 0.436 361 L N 0.388 121.697 121.223 0.144 0.000 2.013 361 L HA -0.243 4.113 4.340 0.028 0.000 0.212 361 L C 2.981 179.912 176.870 0.102 0.000 1.073 361 L CA 1.549 56.508 54.840 0.199 0.000 0.753 361 L CB -0.471 41.645 42.059 0.094 0.000 0.890 361 L HN 0.299 nan 8.230 nan 0.000 0.432 362 R N 0.275 120.721 120.500 -0.090 0.000 2.062 362 R HA -0.168 4.189 4.340 0.028 0.000 0.231 362 R C 2.088 178.275 176.300 -0.188 0.000 1.136 362 R CA 1.782 57.675 56.100 -0.346 0.000 0.948 362 R CB -0.147 29.839 30.300 -0.523 0.000 0.845 362 R HN 0.458 nan 8.270 nan 0.000 0.430 363 E N -0.261 119.874 120.200 -0.107 0.000 2.072 363 E HA -0.182 4.185 4.350 0.028 0.000 0.191 363 E C 1.881 178.417 176.600 -0.106 0.000 0.985 363 E CA 1.144 57.495 56.400 -0.081 0.000 0.801 363 E CB 0.049 29.712 29.700 -0.062 0.000 0.750 363 E HN 0.425 nan 8.360 nan 0.000 0.452 364 E N -0.879 119.227 120.200 -0.157 0.000 2.216 364 E HA -0.016 4.350 4.350 0.028 0.000 0.192 364 E C 0.833 177.060 176.600 -0.621 0.000 0.973 364 E CA 0.460 56.599 56.400 -0.435 0.000 0.851 364 E CB 0.336 29.669 29.700 -0.613 0.000 0.804 364 E HN 0.135 nan 8.360 nan 0.000 0.477 365 F N -1.505 118.450 119.950 0.007 0.000 2.767 365 F HA 0.344 4.888 4.527 0.028 0.000 0.323 365 F C 1.245 177.086 175.800 0.067 0.000 1.091 365 F CA 0.282 58.302 58.000 0.032 0.000 1.192 365 F CB 1.373 40.392 39.000 0.033 0.000 1.056 365 F HN 0.043 nan 8.300 nan 0.000 0.571 366 G N 1.545 110.462 108.800 0.195 0.000 2.198 366 G HA2 -0.257 3.720 3.960 0.028 0.000 0.260 366 G HA3 -0.257 3.720 3.960 0.028 0.000 0.260 366 G C -0.166 174.985 174.900 0.419 0.000 1.025 366 G CA 0.285 45.560 45.100 0.291 0.000 0.769 366 G HN 0.181 nan 8.290 nan 0.000 0.507 367 V N 0.576 120.648 119.914 0.263 0.000 2.370 367 V HA 0.543 4.680 4.120 0.028 0.000 0.279 367 V C -0.234 175.950 176.094 0.150 0.000 1.029 367 V CA -0.871 61.587 62.300 0.262 0.000 0.870 367 V CB 1.035 32.954 31.823 0.161 0.000 0.984 367 V HN 0.227 nan 8.190 nan 0.000 0.451 368 Y N 3.460 123.803 120.300 0.071 0.000 2.342 368 Y HA 0.742 5.309 4.550 0.029 0.000 0.338 368 Y C 0.446 176.340 175.900 -0.010 0.000 0.965 368 Y CA -0.365 57.754 58.100 0.031 0.000 1.159 368 Y CB 1.671 40.121 38.460 -0.017 0.000 1.157 368 Y HN 0.746 nan 8.280 nan 0.000 0.486 369 A N 2.264 125.145 122.820 0.101 0.000 2.437 369 A HA 0.859 5.196 4.320 0.028 0.000 0.292 369 A C -0.907 176.718 177.584 0.068 0.000 1.173 369 A CA -0.803 51.282 52.037 0.080 0.000 0.785 369 A CB 0.682 19.728 19.000 0.077 0.000 1.351 369 A HN 0.421 nan 8.150 nan 0.000 0.431 370 V N 0.311 120.261 119.914 0.060 0.000 3.185 370 V HA 0.357 4.493 4.120 0.028 0.000 0.305 370 V C 1.840 177.956 176.094 0.037 0.000 1.090 370 V CA 0.517 62.843 62.300 0.043 0.000 1.107 370 V CB 0.976 32.815 31.823 0.027 0.000 1.061 370 V HN 1.226 nan 8.190 nan 0.000 0.480 371 A N 1.894 124.725 122.820 0.018 0.000 2.019 371 A HA -0.101 4.236 4.320 0.028 0.000 0.219 371 A C 2.164 179.734 177.584 -0.023 0.000 1.164 371 A CA 1.720 53.757 52.037 -0.000 0.000 0.644 371 A CB -0.606 18.389 19.000 -0.007 0.000 0.805 371 A HN 1.080 nan 8.150 nan 0.000 0.449 372 S N -1.790 113.899 115.700 -0.018 0.000 2.607 372 S HA 0.347 4.834 4.470 0.028 0.000 0.224 372 S C 1.409 175.899 174.600 -0.183 0.000 0.969 372 S CA 1.014 59.136 58.200 -0.129 0.000 0.927 372 S CB -0.466 62.734 63.200 -0.001 0.000 0.772 372 S HN 1.886 nan 8.310 nan 0.000 0.533 373 G N 1.370 110.171 108.800 0.002 0.000 2.159 373 G HA2 -0.309 3.668 3.960 0.028 0.000 0.256 373 G HA3 -0.309 3.668 3.960 0.028 0.000 0.256 373 G C 0.079 175.123 174.900 0.240 0.000 0.977 373 G CA 0.105 45.255 45.100 0.083 0.000 0.652 373 G HN 0.710 nan 8.290 nan 0.000 0.531 374 R N 0.264 120.949 120.500 0.309 0.000 2.489 374 R HA 0.466 4.822 4.340 0.028 0.000 0.287 374 R C 0.558 176.966 176.300 0.180 0.000 1.053 374 R CA 0.481 56.771 56.100 0.316 0.000 1.036 374 R CB 0.611 31.011 30.300 0.167 0.000 0.966 374 R HN 0.708 nan 8.270 nan 0.000 0.432 375 V N 1.323 121.342 119.914 0.175 0.000 2.769 375 V HA 0.388 4.524 4.120 0.028 0.000 0.312 375 V C -0.484 175.697 176.094 0.145 0.000 1.061 375 V CA -1.073 61.286 62.300 0.098 0.000 0.931 375 V CB 1.859 33.667 31.823 -0.024 0.000 1.010 375 V HN 0.888 nan 8.190 nan 0.000 0.433 376 N N 2.373 121.135 118.700 0.102 0.000 2.469 376 N HA 0.267 5.024 4.740 0.028 0.000 0.239 376 N C 1.062 176.482 175.510 -0.150 0.000 1.053 376 N CA -0.130 52.925 53.050 0.009 0.000 0.937 376 N CB 1.773 40.280 38.487 0.033 0.000 1.163 376 N HN 0.892 nan 8.380 nan 0.000 0.509 377 V N 2.102 121.897 119.914 -0.198 0.000 2.720 377 V HA -0.093 4.044 4.120 0.028 0.000 0.256 377 V C 1.974 177.956 176.094 -0.186 0.000 1.082 377 V CA 1.755 63.916 62.300 -0.232 0.000 1.101 377 V CB -0.906 30.793 31.823 -0.207 0.000 0.693 377 V HN 0.636 nan 8.190 nan 0.000 0.479 378 A N 1.109 123.816 122.820 -0.188 0.000 2.168 378 A HA 0.207 4.544 4.320 0.028 0.000 0.215 378 A C 2.205 179.637 177.584 -0.253 0.000 1.152 378 A CA 1.178 53.084 52.037 -0.219 0.000 0.716 378 A CB -1.084 17.778 19.000 -0.229 0.000 0.794 378 A HN 0.726 nan 8.150 nan 0.000 0.465 379 G N -0.866 107.814 108.800 -0.200 0.000 2.679 379 G HA2 0.166 4.143 3.960 0.028 0.000 0.212 379 G HA3 0.166 4.143 3.960 0.028 0.000 0.212 379 G C 0.646 175.462 174.900 -0.140 0.000 1.137 379 G CA 0.025 45.023 45.100 -0.170 0.000 0.787 379 G HN 0.495 nan 8.290 nan 0.000 0.534 380 M N 1.342 120.854 119.600 -0.147 0.000 2.277 380 M HA 0.450 4.946 4.480 0.028 0.000 0.350 380 M C 0.086 176.339 176.300 -0.080 0.000 1.180 380 M CA -0.295 54.941 55.300 -0.108 0.000 1.103 380 M CB 1.951 34.470 32.600 -0.134 0.000 1.577 380 M HN 0.063 nan 8.290 nan 0.000 0.459 381 T N -1.383 113.144 114.554 -0.044 0.000 2.883 381 T HA 0.484 4.851 4.350 0.028 0.000 0.296 381 T C -2.563 172.134 174.700 -0.006 0.000 1.117 381 T CA -1.831 60.253 62.100 -0.028 0.000 1.006 381 T CB 1.865 70.718 68.868 -0.026 0.000 1.191 381 T HN 0.266 nan 8.240 nan 0.000 0.508 382 P HA -0.095 nan 4.420 nan 0.000 0.216 382 P C 0.928 178.232 177.300 0.008 0.000 1.150 382 P CA 1.146 64.250 63.100 0.007 0.000 0.843 382 P CB 0.054 31.758 31.700 0.007 0.000 0.787 383 D N -1.217 119.187 120.400 0.007 0.000 2.103 383 D HA -0.112 4.545 4.640 0.028 0.000 0.199 383 D C 1.568 177.877 176.300 0.015 0.000 0.978 383 D CA 1.189 55.195 54.000 0.010 0.000 0.829 383 D CB -0.906 39.900 40.800 0.010 0.000 0.981 383 D HN 0.462 nan 8.370 nan 0.000 0.464 384 N N -0.228 118.481 118.700 0.015 0.000 2.412 384 N HA -0.059 4.698 4.740 0.028 0.000 0.184 384 N C 1.772 177.299 175.510 0.028 0.000 1.101 384 N CA -0.048 53.017 53.050 0.025 0.000 0.881 384 N CB 0.006 38.510 38.487 0.028 0.000 0.969 384 N HN -0.056 nan 8.380 nan 0.000 0.459 385 M N 1.961 121.576 119.600 0.026 0.000 2.086 385 M HA -0.004 4.493 4.480 0.028 0.000 0.261 385 M C 2.204 178.520 176.300 0.027 0.000 1.067 385 M CA 1.425 56.750 55.300 0.042 0.000 1.116 385 M CB -0.412 32.215 32.600 0.044 0.000 1.348 385 M HN 0.322 nan 8.290 nan 0.000 0.407 386 A N 0.807 123.633 122.820 0.010 0.000 1.858 386 A HA -0.089 4.248 4.320 0.028 0.000 0.216 386 A C -0.253 177.327 177.584 -0.007 0.000 1.190 386 A CA 1.815 53.848 52.037 -0.006 0.000 0.617 386 A CB -2.383 16.614 19.000 -0.004 0.000 0.827 386 A HN 0.492 nan 8.150 nan 0.000 0.443 387 P HA -0.174 nan 4.420 nan 0.000 0.215 387 P C 1.887 179.188 177.300 0.002 0.000 1.153 387 P CA 1.169 64.279 63.100 0.018 0.000 0.853 387 P CB -0.246 31.482 31.700 0.046 0.000 0.788 388 L N -0.153 121.083 121.223 0.021 0.000 1.990 388 L HA -0.223 4.134 4.340 0.028 0.000 0.213 388 L C 2.381 179.244 176.870 -0.011 0.000 1.072 388 L CA 2.197 57.055 54.840 0.030 0.000 0.755 388 L CB -0.887 41.212 42.059 0.067 0.000 0.889 388 L HN 0.000 nan 8.230 nan 0.000 0.432 389 C N -0.080 119.204 119.300 -0.025 0.000 2.450 389 C HA -0.089 4.388 4.460 0.028 0.000 0.279 389 C C 2.473 177.371 174.990 -0.153 0.000 1.335 389 C CA 0.645 59.595 59.018 -0.113 0.000 1.749 389 C CB -0.860 26.790 27.740 -0.150 0.000 1.963 389 C HN 0.582 nan 8.230 nan 0.000 0.501 390 E N 1.175 121.300 120.200 -0.124 0.000 2.077 390 E HA -0.173 4.194 4.350 0.028 0.000 0.193 390 E C 2.358 178.790 176.600 -0.281 0.000 0.989 390 E CA 1.401 57.716 56.400 -0.143 0.000 0.800 390 E CB -0.220 29.433 29.700 -0.077 0.000 0.746 390 E HN 0.668 nan 8.360 nan 0.000 0.452 391 A N 1.139 123.732 122.820 -0.378 0.000 1.877 391 A HA -0.193 4.144 4.320 0.028 0.000 0.216 391 A C 2.185 179.387 177.584 -0.637 0.000 1.186 391 A CA 1.193 52.721 52.037 -0.850 0.000 0.620 391 A CB -0.633 18.041 19.000 -0.543 0.000 0.822 391 A HN 0.144 nan 8.150 nan 0.000 0.443 392 I N -0.458 119.933 120.570 -0.298 0.000 2.127 392 I HA -0.238 3.949 4.170 0.028 0.000 0.241 392 I C 2.379 178.413 176.117 -0.138 0.000 1.075 392 I CA 1.324 62.528 61.300 -0.160 0.000 1.334 392 I CB -0.442 37.498 38.000 -0.100 0.000 1.040 392 I HN 0.155 nan 8.210 nan 0.000 0.405 393 V N 1.199 121.018 119.914 -0.158 0.000 2.380 393 V HA -0.355 3.782 4.120 0.028 0.000 0.251 393 V C 2.682 178.730 176.094 -0.075 0.000 1.063 393 V CA 2.107 64.352 62.300 -0.092 0.000 1.055 393 V CB -1.048 30.718 31.823 -0.095 0.000 0.657 393 V HN 0.544 nan 8.190 nan 0.000 0.455 394 A N 0.112 122.836 122.820 -0.159 0.000 2.019 394 A HA -0.106 4.231 4.320 0.028 0.000 0.219 394 A C 2.190 179.785 177.584 0.018 0.000 1.164 394 A CA 1.937 53.925 52.037 -0.081 0.000 0.644 394 A CB -0.472 18.425 19.000 -0.173 0.000 0.805 394 A HN 0.784 nan 8.150 nan 0.000 0.449 395 V N -2.807 117.097 119.914 -0.016 0.000 3.647 395 V HA 0.330 4.467 4.120 0.028 0.000 0.279 395 V C 0.940 177.073 176.094 0.065 0.000 1.314 395 V CA -0.240 62.101 62.300 0.069 0.000 1.125 395 V CB -0.986 30.892 31.823 0.090 0.000 0.907 395 V HN 0.330 nan 8.190 nan 0.000 0.434 396 L N 0.000 121.256 121.223 0.055 0.000 2.949 396 L HA 0.000 4.357 4.340 0.028 0.000 0.249 396 L CA 0.000 54.884 54.840 0.074 0.000 0.813 396 L CB 0.000 42.112 42.059 0.089 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502