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 2uur_1_A DATA FIRST_RESID 19 DATA SEQUENCE ELcPKIXXXX XDLPGFDLIS QFQVDKAASR RAIQRVVGSA TLQVAYKLGN DATA SEQUENCE NVDFRIPTRN LYPSGLPEEY SFLTTFRMTG STLKKNWNIW QIQDSSGKEQ DATA SEQUENCE VGIKINGQTQ SVVFSYKGLD GSLQTAAFSN LSSLFDSQWH KIMIGVERSS DATA SEQUENCE ATLFVDcNRI ESLPIKPRGP IDIDGFAVLG KLADNPQVSV PFELQWMLIH DATA SEQUENCE cDPLRPRRET cHELP 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.641 176.600 0.068 0.000 1.382 19 E CA 0.000 56.429 56.400 0.048 0.000 0.976 19 E CB 0.000 29.721 29.700 0.035 0.000 0.812 20 L N 1.906 123.169 121.223 0.068 0.000 2.079 20 L HA 0.084 4.427 4.340 0.004 0.000 0.210 20 L C 0.244 177.231 176.870 0.196 0.000 1.081 20 L CA 1.685 56.579 54.840 0.090 0.000 0.752 20 L CB 0.101 42.173 42.059 0.021 0.000 0.896 20 L HN 0.374 nan 8.230 nan 0.000 0.433 21 c N 1.677 120.360 118.600 0.139 0.000 2.534 21 c HA 0.481 5.053 4.570 0.004 0.000 0.309 21 c C -2.008 172.134 174.090 0.086 0.000 1.072 21 c CA -1.489 54.919 56.329 0.132 0.000 1.441 21 c CB 0.175 42.768 42.510 0.138 0.000 1.906 21 c HN 0.363 nan 8.230 nan 0.000 0.429 22 P HA 0.332 nan 4.420 nan 0.000 0.281 22 P C -0.594 176.730 177.300 0.041 0.000 1.249 22 P CA -0.218 62.912 63.100 0.049 0.000 0.810 22 P CB 1.122 32.847 31.700 0.041 0.000 1.008 23 K N 1.222 121.643 120.400 0.035 0.000 2.276 23 K HA 0.324 4.646 4.320 0.004 0.000 0.259 23 K C 0.493 177.107 176.600 0.024 0.000 1.001 23 K CA -0.189 56.117 56.287 0.031 0.000 0.927 23 K CB 0.367 32.883 32.500 0.028 0.000 0.969 23 K HN 0.411 nan 8.250 nan 0.000 0.490 31 L N 1.078 122.325 121.223 0.041 0.000 2.543 31 L HA 0.392 4.735 4.340 0.004 0.000 0.285 31 L C -1.356 175.421 176.870 -0.155 0.000 1.236 31 L CA -0.764 54.075 54.840 -0.003 0.000 0.871 31 L CB 0.189 42.294 42.059 0.077 0.000 1.121 31 L HN 0.538 nan 8.230 nan 0.000 0.501 32 P HA 0.281 nan 4.420 nan 0.000 0.276 32 P C -0.496 176.248 177.300 -0.927 0.000 1.261 32 P CA -0.308 62.490 63.100 -0.502 0.000 0.800 32 P CB 1.269 32.707 31.700 -0.437 0.000 1.066 33 G N -0.363 107.860 108.800 -0.962 0.000 2.672 33 G HA2 0.662 4.624 3.960 0.004 0.000 0.292 33 G HA3 0.662 4.624 3.960 0.004 0.000 0.292 33 G C -1.973 172.374 174.900 -0.921 0.000 1.375 33 G CA -0.631 43.951 45.100 -0.864 0.000 0.890 33 G HN 0.288 nan 8.290 nan 0.000 0.476 34 F N 0.366 120.258 119.950 -0.097 0.000 2.518 34 F HA 0.347 4.876 4.527 0.004 0.000 0.323 34 F C -0.329 175.436 175.800 -0.058 0.000 1.129 34 F CA -1.069 56.897 58.000 -0.056 0.000 0.920 34 F CB 2.499 41.478 39.000 -0.034 0.000 1.160 34 F HN 0.276 nan 8.300 nan 0.000 0.440 35 D N 4.072 124.539 120.400 0.111 0.000 2.352 35 D HA 0.184 4.826 4.640 0.004 0.000 0.245 35 D C 0.866 177.225 176.300 0.099 0.000 1.224 35 D CA 0.189 54.230 54.000 0.068 0.000 0.879 35 D CB 0.879 41.727 40.800 0.079 0.000 1.057 35 D HN 0.593 nan 8.370 nan 0.000 0.491 36 L N 3.913 125.182 121.223 0.077 0.000 2.217 36 L HA -0.064 4.279 4.340 0.004 0.000 0.211 36 L C 2.297 179.311 176.870 0.241 0.000 1.107 36 L CA 0.422 55.394 54.840 0.220 0.000 0.783 36 L CB -0.085 42.102 42.059 0.212 0.000 0.919 36 L HN 0.514 nan 8.230 nan 0.000 0.442 37 I N -0.892 119.730 120.570 0.088 0.000 2.315 37 I HA -0.283 3.889 4.170 0.004 0.000 0.248 37 I C 2.800 178.931 176.117 0.023 0.000 1.117 37 I CA 1.254 62.554 61.300 0.000 0.000 1.404 37 I CB -0.118 37.868 38.000 -0.024 0.000 1.071 37 I HN 0.228 nan 8.210 nan 0.000 0.419 38 S N 0.306 116.044 115.700 0.064 0.000 2.345 38 S HA -0.202 4.271 4.470 0.004 0.000 0.219 38 S C 1.991 176.635 174.600 0.073 0.000 1.031 38 S CA 1.268 59.505 58.200 0.060 0.000 0.984 38 S CB -0.120 63.118 63.200 0.063 0.000 0.874 38 S HN 0.413 nan 8.310 nan 0.000 0.451 39 Q N -0.661 119.189 119.800 0.083 0.000 2.096 39 Q HA -0.091 4.251 4.340 0.004 0.000 0.204 39 Q C 1.560 177.539 176.000 -0.036 0.000 0.982 39 Q CA 1.619 57.422 55.803 0.001 0.000 0.850 39 Q CB -0.303 28.405 28.738 -0.050 0.000 0.901 39 Q HN 0.623 nan 8.270 nan 0.000 0.422 40 F N 0.871 120.869 119.950 0.080 0.000 2.811 40 F HA 0.007 4.537 4.527 0.004 0.000 0.301 40 F C 0.345 176.251 175.800 0.177 0.000 1.151 40 F CA 0.401 58.490 58.000 0.149 0.000 1.412 40 F CB 0.087 39.167 39.000 0.133 0.000 1.113 40 F HN 0.048 nan 8.300 nan 0.000 0.579 41 Q N -0.863 119.065 119.800 0.214 0.000 2.468 41 Q HA -0.209 4.134 4.340 0.004 0.000 0.289 41 Q C 1.182 177.291 176.000 0.181 0.000 1.299 41 Q CA 0.254 56.153 55.803 0.159 0.000 0.838 41 Q CB -2.038 26.794 28.738 0.157 0.000 1.195 41 Q HN 0.324 nan 8.270 nan 0.000 0.456 42 V N 0.287 120.198 119.914 -0.004 0.000 2.358 42 V HA -0.263 3.860 4.120 0.004 0.000 0.246 42 V C 2.031 177.944 176.094 -0.302 0.000 1.047 42 V CA 2.410 64.558 62.300 -0.254 0.000 1.035 42 V CB -0.354 31.062 31.823 -0.679 0.000 0.658 42 V HN 0.619 nan 8.190 nan 0.000 0.452 43 D N 0.623 120.820 120.400 -0.338 0.000 2.117 43 D HA -0.249 4.393 4.640 0.004 0.000 0.197 43 D C 1.977 178.311 176.300 0.056 0.000 0.987 43 D CA 1.464 55.377 54.000 -0.145 0.000 0.829 43 D CB -0.448 40.344 40.800 -0.013 0.000 0.961 43 D HN 0.416 nan 8.370 nan 0.000 0.460 44 K N 0.642 121.076 120.400 0.057 0.000 2.057 44 K HA -0.047 4.275 4.320 0.004 0.000 0.207 44 K C 2.162 178.827 176.600 0.108 0.000 1.049 44 K CA 1.271 57.609 56.287 0.085 0.000 0.931 44 K CB -0.266 32.282 32.500 0.081 0.000 0.714 44 K HN 0.138 nan 8.250 nan 0.000 0.440 45 A N 0.763 123.670 122.820 0.144 0.000 2.019 45 A HA -0.094 4.228 4.320 0.004 0.000 0.219 45 A C 2.201 179.883 177.584 0.163 0.000 1.164 45 A CA 1.826 53.962 52.037 0.165 0.000 0.644 45 A CB -0.585 18.587 19.000 0.287 0.000 0.805 45 A HN 0.494 nan 8.150 nan 0.000 0.449 46 A N -1.369 121.564 122.820 0.188 0.000 1.975 46 A HA 0.073 4.395 4.320 0.004 0.000 0.215 46 A C 2.280 179.958 177.584 0.157 0.000 1.170 46 A CA 1.568 53.738 52.037 0.222 0.000 0.656 46 A CB -0.569 18.675 19.000 0.408 0.000 0.821 46 A HN 0.491 nan 8.150 nan 0.000 0.449 47 S N -1.037 114.746 115.700 0.138 0.000 2.603 47 S HA 0.032 4.505 4.470 0.004 0.000 0.220 47 S C 1.332 175.978 174.600 0.076 0.000 0.967 47 S CA 0.155 58.415 58.200 0.100 0.000 0.920 47 S CB -0.259 62.996 63.200 0.092 0.000 0.773 47 S HN 0.437 nan 8.310 nan 0.000 0.529 48 R N 0.626 121.174 120.500 0.079 0.000 2.508 48 R HA 0.355 4.697 4.340 0.004 0.000 0.300 48 R C 0.251 176.584 176.300 0.055 0.000 0.970 48 R CA -0.141 55.995 56.100 0.059 0.000 1.102 48 R CB -0.174 30.159 30.300 0.055 0.000 1.246 48 R HN 0.365 nan 8.270 nan 0.000 0.539 49 R N -1.000 119.540 120.500 0.067 0.000 3.951 49 R HA -0.225 4.117 4.340 0.004 0.000 0.352 49 R C 1.028 177.363 176.300 0.059 0.000 1.178 49 R CA 0.721 56.857 56.100 0.059 0.000 0.949 49 R CB -2.010 28.315 30.300 0.042 0.000 1.452 49 R HN 0.275 nan 8.270 nan 0.000 0.540 50 A N 0.923 123.785 122.820 0.070 0.000 1.929 50 A HA 0.123 4.445 4.320 0.004 0.000 0.216 50 A C 1.243 178.875 177.584 0.081 0.000 1.176 50 A CA 1.359 53.431 52.037 0.058 0.000 0.628 50 A CB -0.065 18.964 19.000 0.049 0.000 0.816 50 A HN 0.472 nan 8.150 nan 0.000 0.444 51 I N -4.222 116.425 120.570 0.128 0.000 3.042 51 I HA 0.673 4.846 4.170 0.004 0.000 0.310 51 I C -0.785 175.412 176.117 0.135 0.000 1.117 51 I CA -1.318 60.069 61.300 0.145 0.000 1.003 51 I CB 1.768 39.904 38.000 0.226 0.000 1.228 51 I HN -0.016 nan 8.210 nan 0.000 0.443 52 Q N 2.476 122.341 119.800 0.108 0.000 2.235 52 Q HA 0.471 4.814 4.340 0.004 0.000 0.250 52 Q C -1.148 174.895 176.000 0.071 0.000 0.909 52 Q CA -0.159 55.690 55.803 0.077 0.000 0.910 52 Q CB 1.354 30.121 28.738 0.048 0.000 1.223 52 Q HN 0.629 nan 8.270 nan 0.000 0.432 53 R N 1.639 122.152 120.500 0.021 0.000 2.474 53 R HA 0.677 5.019 4.340 0.004 0.000 0.295 53 R C -0.744 175.510 176.300 -0.077 0.000 0.980 53 R CA -0.672 55.370 56.100 -0.097 0.000 0.934 53 R CB 1.333 31.556 30.300 -0.128 0.000 1.101 53 R HN 0.594 nan 8.270 nan 0.000 0.469 54 V N -1.214 118.640 119.914 -0.101 0.000 3.181 54 V HA 0.497 4.619 4.120 0.004 0.000 0.308 54 V C -0.205 175.855 176.094 -0.057 0.000 1.214 54 V CA -1.143 61.135 62.300 -0.036 0.000 1.053 54 V CB 1.777 33.620 31.823 0.033 0.000 1.069 54 V HN 0.385 nan 8.190 nan 0.000 0.441 55 V N 2.009 121.907 119.914 -0.026 0.000 2.655 55 V HA 0.503 4.626 4.120 0.004 0.000 0.300 55 V C 1.361 177.427 176.094 -0.046 0.000 1.044 55 V CA 1.276 63.541 62.300 -0.057 0.000 1.095 55 V CB 0.485 32.286 31.823 -0.036 0.000 0.952 55 V HN 1.307 nan 8.190 nan 0.000 0.485 56 G N 2.609 111.281 108.800 -0.213 0.000 2.783 56 G HA2 0.210 4.172 3.960 0.004 0.000 0.182 56 G HA3 0.210 4.172 3.960 0.004 0.000 0.182 56 G C 1.286 175.720 174.900 -0.777 0.000 1.516 56 G CA 0.393 45.170 45.100 -0.538 0.000 1.079 56 G HN 0.857 nan 8.290 nan 0.000 0.573 57 S N -1.072 113.801 115.700 -1.379 0.000 2.474 57 S HA 0.370 4.842 4.470 0.004 0.000 0.235 57 S C 0.859 175.231 174.600 -0.380 0.000 0.997 57 S CA 1.028 58.648 58.200 -0.966 0.000 0.949 57 S CB -0.260 62.480 63.200 -0.767 0.000 0.766 57 S HN 1.331 nan 8.310 nan 0.000 0.517 58 A N -0.092 122.530 122.820 -0.330 0.000 2.539 58 A HA 0.665 4.987 4.320 0.004 0.000 0.296 58 A C 0.938 178.427 177.584 -0.159 0.000 1.073 58 A CA -0.227 51.697 52.037 -0.189 0.000 0.700 58 A CB 0.347 19.247 19.000 -0.166 0.000 1.296 58 A HN 0.056 nan 8.150 nan 0.000 0.405 59 T N 1.168 115.659 114.554 -0.105 0.000 2.680 59 T HA -0.181 4.172 4.350 0.004 0.000 0.268 59 T C 1.401 176.047 174.700 -0.091 0.000 1.033 59 T CA 2.327 64.378 62.100 -0.083 0.000 1.152 59 T CB -0.451 68.381 68.868 -0.060 0.000 0.859 59 T HN 0.458 nan 8.240 nan 0.000 0.452 60 L N 0.282 121.445 121.223 -0.099 0.000 2.592 60 L HA 0.145 4.487 4.340 0.004 0.000 0.227 60 L C 0.777 177.576 176.870 -0.119 0.000 1.127 60 L CA 0.044 54.828 54.840 -0.094 0.000 0.884 60 L CB -0.078 41.933 42.059 -0.080 0.000 1.065 60 L HN 0.180 nan 8.230 nan 0.000 0.457 61 Q N 0.854 120.558 119.800 -0.161 0.000 2.261 61 Q HA 0.288 4.630 4.340 0.004 0.000 0.252 61 Q C -0.465 175.408 176.000 -0.212 0.000 0.915 61 Q CA -0.065 55.616 55.803 -0.203 0.000 0.915 61 Q CB 2.987 31.549 28.738 -0.293 0.000 1.204 61 Q HN -0.075 nan 8.270 nan 0.000 0.421 62 V N 1.276 121.069 119.914 -0.201 0.000 2.472 62 V HA 0.799 4.921 4.120 0.004 0.000 0.290 62 V C -0.920 174.983 176.094 -0.318 0.000 1.037 62 V CA -0.315 61.832 62.300 -0.254 0.000 0.908 62 V CB 1.382 33.048 31.823 -0.263 0.000 0.985 62 V HN 0.885 nan 8.190 nan 0.000 0.454 63 A N 5.422 128.041 122.820 -0.335 0.000 2.423 63 A HA 0.892 5.214 4.320 0.004 0.000 0.304 63 A C -1.841 175.533 177.584 -0.350 0.000 1.104 63 A CA -0.574 51.357 52.037 -0.176 0.000 0.757 63 A CB 1.514 20.610 19.000 0.160 0.000 1.313 63 A HN 0.844 nan 8.150 nan 0.000 0.423 64 Y N 0.843 121.200 120.300 0.093 0.000 2.341 64 Y HA 0.413 4.965 4.550 0.004 0.000 0.338 64 Y C 0.381 176.262 175.900 -0.031 0.000 0.965 64 Y CA -0.538 57.574 58.100 0.021 0.000 1.108 64 Y CB 1.782 40.225 38.460 -0.028 0.000 1.180 64 Y HN 0.514 nan 8.280 nan 0.000 0.458 65 K N 3.885 124.340 120.400 0.092 0.000 2.312 65 K HA 0.402 4.725 4.320 0.004 0.000 0.287 65 K C -0.927 175.641 176.600 -0.055 0.000 1.062 65 K CA -0.250 56.036 56.287 -0.002 0.000 0.934 65 K CB 0.830 33.342 32.500 0.020 0.000 1.027 65 K HN 0.488 nan 8.250 nan 0.000 0.478 66 L N 1.067 122.148 121.223 -0.238 0.000 2.293 66 L HA 0.564 4.906 4.340 0.004 0.000 0.264 66 L C 0.862 177.690 176.870 -0.070 0.000 1.029 66 L CA 0.511 55.235 54.840 -0.193 0.000 0.897 66 L CB 1.420 43.189 42.059 -0.483 0.000 1.497 66 L HN 0.893 nan 8.230 nan 0.000 0.495 67 G N 0.072 108.903 108.800 0.051 0.000 2.488 67 G HA2 -0.317 3.646 3.960 0.004 0.000 0.237 67 G HA3 -0.317 3.646 3.960 0.004 0.000 0.237 67 G C 0.307 175.241 174.900 0.058 0.000 1.209 67 G CA 0.360 45.511 45.100 0.085 0.000 0.929 67 G HN 1.029 nan 8.290 nan 0.000 0.578 68 N N 0.068 118.785 118.700 0.029 0.000 2.708 68 N HA -0.273 4.469 4.740 0.004 0.000 0.251 68 N C 0.259 175.776 175.510 0.013 0.000 1.123 68 N CA 1.343 54.404 53.050 0.019 0.000 0.739 68 N CB -1.246 37.255 38.487 0.023 0.000 1.113 68 N HN 1.575 nan 8.380 nan 0.000 0.561 69 N N -1.936 116.772 118.700 0.012 0.000 2.806 69 N HA -0.139 4.603 4.740 0.004 0.000 0.248 69 N C -1.645 173.841 175.510 -0.039 0.000 1.081 69 N CA 0.633 53.677 53.050 -0.011 0.000 0.680 69 N CB -0.821 37.659 38.487 -0.012 0.000 0.941 69 N HN 0.070 nan 8.380 nan 0.000 0.554 70 V N 0.268 120.150 119.914 -0.052 0.000 2.656 70 V HA 0.405 4.527 4.120 0.004 0.000 0.307 70 V C -0.601 175.361 176.094 -0.222 0.000 1.051 70 V CA -0.505 61.686 62.300 -0.183 0.000 0.893 70 V CB 2.199 33.887 31.823 -0.226 0.000 0.999 70 V HN 0.220 nan 8.190 nan 0.000 0.426 71 D N 3.611 123.815 120.400 -0.328 0.000 2.427 71 D HA 0.425 5.067 4.640 0.004 0.000 0.226 71 D C -0.998 175.119 176.300 -0.305 0.000 1.076 71 D CA -0.042 53.826 54.000 -0.220 0.000 0.849 71 D CB 0.553 41.263 40.800 -0.151 0.000 1.052 71 D HN 0.277 nan 8.370 nan 0.000 0.515 72 F N 4.398 124.400 119.950 0.087 0.000 2.313 72 F HA 0.395 4.925 4.527 0.004 0.000 0.369 72 F C 0.748 176.744 175.800 0.325 0.000 1.109 72 F CA -0.745 57.374 58.000 0.198 0.000 1.132 72 F CB 0.582 39.632 39.000 0.084 0.000 1.291 72 F HN 0.211 nan 8.300 nan 0.000 0.496 73 R N 3.025 123.817 120.500 0.486 0.000 2.668 73 R HA 0.850 5.193 4.340 0.004 0.000 0.272 73 R C -2.002 174.503 176.300 0.343 0.000 1.019 73 R CA -0.858 55.514 56.100 0.453 0.000 0.894 73 R CB 1.948 32.307 30.300 0.099 0.000 1.228 73 R HN 0.519 nan 8.270 nan 0.000 0.460 74 I N 1.847 122.603 120.570 0.310 0.000 2.582 74 I HA 0.383 4.556 4.170 0.004 0.000 0.292 74 I C -2.404 173.823 176.117 0.185 0.000 1.066 74 I CA -2.947 58.419 61.300 0.109 0.000 1.053 74 I CB 2.898 40.747 38.000 -0.251 0.000 1.241 74 I HN 0.436 nan 8.210 nan 0.000 0.421 75 P HA 0.029 nan 4.420 nan 0.000 0.263 75 P C 0.605 177.793 177.300 -0.186 0.000 1.195 75 P CA 0.268 63.243 63.100 -0.208 0.000 0.762 75 P CB 0.547 32.132 31.700 -0.192 0.000 0.799 76 T N 3.552 117.984 114.554 -0.203 0.000 2.699 76 T HA -0.219 4.133 4.350 0.004 0.000 0.268 76 T C 1.641 176.269 174.700 -0.119 0.000 1.036 76 T CA 1.549 63.600 62.100 -0.082 0.000 1.147 76 T CB -0.383 68.471 68.868 -0.023 0.000 0.862 76 T HN 0.561 nan 8.240 nan 0.000 0.446 77 R N 1.724 122.136 120.500 -0.145 0.000 2.193 77 R HA 0.010 4.353 4.340 0.004 0.000 0.229 77 R C 1.790 178.006 176.300 -0.141 0.000 1.110 77 R CA 1.671 57.700 56.100 -0.119 0.000 0.988 77 R CB -0.692 29.539 30.300 -0.115 0.000 0.871 77 R HN 0.487 nan 8.270 nan 0.000 0.458 78 N N 0.279 118.875 118.700 -0.174 0.000 2.457 78 N HA 0.018 4.760 4.740 0.004 0.000 0.180 78 N C 1.350 176.701 175.510 -0.265 0.000 1.050 78 N CA 0.682 53.624 53.050 -0.180 0.000 0.906 78 N CB 0.139 38.532 38.487 -0.157 0.000 0.968 78 N HN 0.258 nan 8.380 nan 0.000 0.445 79 L N -1.245 119.730 121.223 -0.412 0.000 2.600 79 L HA 0.156 4.499 4.340 0.004 0.000 0.213 79 L C -0.345 176.069 176.870 -0.760 0.000 1.045 79 L CA 0.228 54.626 54.840 -0.737 0.000 0.863 79 L CB 0.444 41.764 42.059 -1.231 0.000 1.189 79 L HN 0.071 nan 8.230 nan 0.000 0.484 80 Y N 0.059 120.301 120.300 -0.096 0.000 2.562 80 Y HA 0.308 4.861 4.550 0.004 0.000 0.363 80 Y C -1.789 174.073 175.900 -0.065 0.000 0.991 80 Y CA -2.918 55.130 58.100 -0.086 0.000 1.121 80 Y CB -0.421 38.002 38.460 -0.062 0.000 1.159 80 Y HN -0.052 nan 8.280 nan 0.000 0.651 81 P HA -0.112 nan 4.420 nan 0.000 0.221 81 P C 0.605 177.919 177.300 0.023 0.000 1.145 81 P CA 1.276 64.377 63.100 0.001 0.000 0.795 81 P CB 0.519 32.205 31.700 -0.023 0.000 0.775 82 S N -1.079 114.647 115.700 0.044 0.000 2.664 82 S HA 0.477 4.949 4.470 0.004 0.000 0.245 82 S C 0.880 175.509 174.600 0.048 0.000 1.019 82 S CA 0.126 58.349 58.200 0.038 0.000 0.996 82 S CB 0.242 63.462 63.200 0.032 0.000 0.878 82 S HN 0.516 nan 8.310 nan 0.000 0.493 83 G N 1.702 110.545 108.800 0.072 0.000 2.693 83 G HA2 -0.214 3.749 3.960 0.004 0.000 0.226 83 G HA3 -0.214 3.749 3.960 0.004 0.000 0.226 83 G C -0.629 174.257 174.900 -0.024 0.000 1.354 83 G CA -0.775 44.349 45.100 0.040 0.000 0.873 83 G HN 0.366 nan 8.290 nan 0.000 0.562 84 L N 2.121 123.275 121.223 -0.115 0.000 2.379 84 L HA 0.493 4.835 4.340 0.004 0.000 0.269 84 L C -0.890 175.959 176.870 -0.035 0.000 1.084 84 L CA -1.673 53.038 54.840 -0.216 0.000 0.802 84 L CB 1.027 42.871 42.059 -0.358 0.000 1.175 84 L HN 0.642 nan 8.230 nan 0.000 0.448 85 P HA 0.016 nan 4.420 nan 0.000 0.273 85 P C 0.157 177.583 177.300 0.210 0.000 1.250 85 P CA -0.374 62.792 63.100 0.110 0.000 0.793 85 P CB 0.910 32.686 31.700 0.127 0.000 1.011 86 E N 0.084 120.375 120.200 0.152 0.000 2.077 86 E HA -0.152 4.201 4.350 0.004 0.000 0.193 86 E C -0.042 176.634 176.600 0.126 0.000 0.989 86 E CA 1.096 57.573 56.400 0.127 0.000 0.800 86 E CB 0.254 29.998 29.700 0.074 0.000 0.746 86 E HN 0.515 nan 8.360 nan 0.000 0.452 87 E N -1.238 119.048 120.200 0.143 0.000 2.238 87 E HA 0.410 4.762 4.350 0.004 0.000 0.267 87 E C -1.305 175.415 176.600 0.199 0.000 0.887 87 E CA -0.709 55.727 56.400 0.059 0.000 0.769 87 E CB 1.829 31.544 29.700 0.024 0.000 1.187 87 E HN 0.184 nan 8.360 nan 0.000 0.416 88 Y N -1.523 118.786 120.300 0.015 0.000 2.891 88 Y HA 0.492 5.044 4.550 0.005 0.000 0.361 88 Y C -1.521 174.383 175.900 0.007 0.000 1.255 88 Y CA -1.217 56.904 58.100 0.034 0.000 1.103 88 Y CB 0.558 39.041 38.460 0.039 0.000 1.454 88 Y HN 0.425 nan 8.280 nan 0.000 0.449 89 S N 0.871 116.690 115.700 0.198 0.000 2.549 89 S HA 0.783 5.256 4.470 0.004 0.000 0.280 89 S C -1.803 172.908 174.600 0.184 0.000 1.109 89 S CA -0.620 57.614 58.200 0.057 0.000 0.905 89 S CB 2.422 65.607 63.200 -0.026 0.000 1.081 89 S HN 1.031 nan 8.310 nan 0.000 0.477 90 F N 2.118 122.034 119.950 -0.057 0.000 2.467 90 F HA 0.779 5.308 4.527 0.003 0.000 0.336 90 F C -1.960 173.734 175.800 -0.177 0.000 1.123 90 F CA -0.946 56.975 58.000 -0.132 0.000 0.964 90 F CB 0.985 39.913 39.000 -0.120 0.000 1.136 90 F HN 0.555 nan 8.300 nan 0.000 0.447 91 L N 5.080 125.790 121.223 -0.855 0.000 2.408 91 L HA 0.745 5.088 4.340 0.004 0.000 0.268 91 L C -0.352 175.917 176.870 -1.003 0.000 0.986 91 L CA -0.451 53.957 54.840 -0.720 0.000 0.820 91 L CB 2.137 43.771 42.059 -0.709 0.000 1.303 91 L HN 0.654 nan 8.230 nan 0.000 0.411 92 T N 0.440 114.758 114.554 -0.393 0.000 2.942 92 T HA 0.648 5.001 4.350 0.004 0.000 0.327 92 T C -1.292 173.648 174.700 0.399 0.000 1.360 92 T CA -0.282 61.752 62.100 -0.110 0.000 1.055 92 T CB 1.438 70.273 68.868 -0.055 0.000 1.261 92 T HN 0.548 nan 8.240 nan 0.000 0.485 93 T N 4.905 119.799 114.554 0.566 0.000 2.786 93 T HA 0.746 5.098 4.350 0.004 0.000 0.283 93 T C -0.921 174.277 174.700 0.829 0.000 0.992 93 T CA -0.463 62.018 62.100 0.635 0.000 0.954 93 T CB 0.043 69.215 68.868 0.507 0.000 0.934 93 T HN 0.543 nan 8.240 nan 0.000 0.440 94 F N 0.610 120.908 119.950 0.581 0.000 2.715 94 F HA 0.847 5.376 4.527 0.003 0.000 0.318 94 F C -1.041 174.776 175.800 0.027 0.000 1.141 94 F CA -1.553 56.748 58.000 0.502 0.000 0.950 94 F CB 1.751 41.060 39.000 0.515 0.000 1.374 94 F HN 0.413 nan 8.300 nan 0.000 0.477 95 R N 2.436 122.709 120.500 -0.379 0.000 2.604 95 R HA 0.725 5.068 4.340 0.004 0.000 0.281 95 R C -1.631 174.594 176.300 -0.124 0.000 1.020 95 R CA -0.938 54.721 56.100 -0.736 0.000 0.899 95 R CB 2.325 31.626 30.300 -1.665 0.000 1.205 95 R HN 1.022 nan 8.270 nan 0.000 0.450 96 M N 0.546 120.107 119.600 -0.066 0.000 2.619 96 M HA 0.661 5.144 4.480 0.004 0.000 0.297 96 M C -1.087 175.220 176.300 0.012 0.000 1.229 96 M CA -0.727 54.632 55.300 0.098 0.000 0.860 96 M CB 2.575 35.362 32.600 0.312 0.000 1.741 96 M HN 0.543 nan 8.290 nan 0.000 0.462 97 T N -0.359 114.212 114.554 0.029 0.000 2.711 97 T HA 0.713 5.065 4.350 0.004 0.000 0.302 97 T C 0.262 174.986 174.700 0.040 0.000 1.373 97 T CA 0.679 62.795 62.100 0.026 0.000 1.000 97 T CB 1.236 70.096 68.868 -0.014 0.000 1.483 97 T HN 1.756 nan 8.240 nan 0.000 0.499 98 G N 1.818 110.643 108.800 0.042 0.000 2.627 98 G HA2 -0.348 3.614 3.960 0.004 0.000 0.312 98 G HA3 -0.348 3.614 3.960 0.004 0.000 0.312 98 G C 1.409 176.339 174.900 0.050 0.000 1.299 98 G CA 1.864 46.987 45.100 0.039 0.000 0.989 98 G HN 1.993 nan 8.290 nan 0.000 0.547 99 S N -1.382 114.337 115.700 0.032 0.000 2.440 99 S HA -0.115 4.357 4.470 0.004 0.000 0.238 99 S C 2.150 176.774 174.600 0.040 0.000 1.010 99 S CA 2.576 60.795 58.200 0.032 0.000 0.972 99 S CB -0.750 62.458 63.200 0.014 0.000 0.774 99 S HN 1.035 nan 8.310 nan 0.000 0.501 100 T N 3.017 117.584 114.554 0.022 0.000 2.833 100 T HA 0.114 4.466 4.350 0.004 0.000 0.269 100 T C 1.575 176.374 174.700 0.165 0.000 1.054 100 T CA 1.258 63.354 62.100 -0.007 0.000 1.135 100 T CB -0.540 68.266 68.868 -0.103 0.000 0.869 100 T HN 0.389 nan 8.240 nan 0.000 0.466 101 L N 0.267 121.620 121.223 0.217 0.000 2.261 101 L HA -0.057 4.286 4.340 0.004 0.000 0.216 101 L C 2.381 179.446 176.870 0.324 0.000 1.114 101 L CA 0.979 56.046 54.840 0.379 0.000 0.777 101 L CB -0.372 41.872 42.059 0.308 0.000 0.910 101 L HN 0.078 nan 8.230 nan 0.000 0.440 102 K N 0.035 120.546 120.400 0.184 0.000 2.374 102 K HA 0.171 4.494 4.320 0.004 0.000 0.196 102 K C 0.287 176.967 176.600 0.135 0.000 1.023 102 K CA 0.182 56.535 56.287 0.110 0.000 1.103 102 K CB 0.428 32.963 32.500 0.059 0.000 0.848 102 K HN 0.300 nan 8.250 nan 0.000 0.528 103 K N 1.483 122.006 120.400 0.205 0.000 2.087 103 K HA 0.223 4.545 4.320 0.004 0.000 0.255 103 K C -0.146 176.672 176.600 0.364 0.000 0.988 103 K CA -0.576 55.845 56.287 0.223 0.000 0.915 103 K CB 0.644 33.237 32.500 0.155 0.000 1.043 103 K HN -0.160 nan 8.250 nan 0.000 0.457 104 N N 2.676 121.542 118.700 0.278 0.000 2.469 104 N HA 0.302 5.045 4.740 0.004 0.000 0.253 104 N C -1.185 174.500 175.510 0.292 0.000 0.970 104 N CA -0.442 52.743 53.050 0.225 0.000 0.940 104 N CB 0.867 39.416 38.487 0.104 0.000 1.128 104 N HN 0.543 nan 8.380 nan 0.000 0.503 105 W N 0.816 122.113 121.300 -0.006 0.000 3.107 105 W HA 0.448 5.110 4.660 0.004 0.000 0.331 105 W C -1.324 175.140 176.519 -0.091 0.000 1.204 105 W CA -0.886 56.429 57.345 -0.051 0.000 1.184 105 W CB 0.164 29.584 29.460 -0.068 0.000 1.421 105 W HN 0.193 nan 8.180 nan 0.000 0.544 106 N N 2.285 120.983 118.700 -0.004 0.000 2.414 106 N HA 0.224 4.966 4.740 0.004 0.000 0.256 106 N C 1.109 176.518 175.510 -0.169 0.000 1.029 106 N CA -0.429 52.514 53.050 -0.179 0.000 0.948 106 N CB 2.474 40.895 38.487 -0.111 0.000 1.102 106 N HN 0.481 nan 8.380 nan 0.000 0.496 107 I N 1.645 121.932 120.570 -0.472 0.000 2.394 107 I HA 0.003 4.175 4.170 0.004 0.000 0.251 107 I C -0.252 175.892 176.117 0.044 0.000 1.136 107 I CA 1.049 62.127 61.300 -0.370 0.000 1.425 107 I CB 0.313 37.897 38.000 -0.694 0.000 1.079 107 I HN 0.609 nan 8.210 nan 0.000 0.425 108 W N 1.587 122.774 121.300 -0.187 0.000 3.372 108 W HA 0.416 5.078 4.660 0.003 0.000 0.315 108 W C -1.620 174.830 176.519 -0.116 0.000 1.223 108 W CA -0.497 56.794 57.345 -0.089 0.000 1.202 108 W CB 0.573 30.014 29.460 -0.033 0.000 1.367 108 W HN 0.148 nan 8.180 nan 0.000 0.531 109 Q N 4.435 123.549 119.800 -1.144 0.000 2.702 109 Q HA 0.571 4.914 4.340 0.004 0.000 0.289 109 Q C -2.068 173.333 176.000 -0.999 0.000 0.923 109 Q CA -1.032 54.127 55.803 -1.074 0.000 0.787 109 Q CB 2.008 30.478 28.738 -0.447 0.000 1.476 109 Q HN 0.564 nan 8.270 nan 0.000 0.402 110 I N 2.175 122.341 120.570 -0.674 0.000 2.389 110 I HA 0.325 4.497 4.170 0.004 0.000 0.288 110 I C -0.658 175.355 176.117 -0.173 0.000 0.999 110 I CA -0.616 60.496 61.300 -0.312 0.000 1.129 110 I CB 1.931 39.807 38.000 -0.206 0.000 1.288 110 I HN 0.655 nan 8.210 nan 0.000 0.444 111 Q N 4.444 124.207 119.800 -0.062 0.000 2.399 111 Q HA 0.486 4.829 4.340 0.004 0.000 0.276 111 Q C -1.385 174.629 176.000 0.024 0.000 1.098 111 Q CA -1.037 54.752 55.803 -0.022 0.000 0.827 111 Q CB 2.485 31.226 28.738 0.006 0.000 1.386 111 Q HN 0.580 nan 8.270 nan 0.000 0.443 112 D N 0.774 121.181 120.400 0.011 0.000 2.440 112 D HA -0.008 4.634 4.640 0.004 0.000 0.269 112 D C 0.996 177.333 176.300 0.061 0.000 1.249 112 D CA 0.086 54.094 54.000 0.012 0.000 1.055 112 D CB 0.264 41.060 40.800 -0.007 0.000 1.104 112 D HN 0.642 nan 8.370 nan 0.000 0.561 113 S N -1.138 114.587 115.700 0.042 0.000 2.419 113 S HA -0.162 4.310 4.470 0.004 0.000 0.235 113 S C 1.637 176.297 174.600 0.099 0.000 1.019 113 S CA 1.083 59.338 58.200 0.091 0.000 0.982 113 S CB -0.641 62.584 63.200 0.042 0.000 0.789 113 S HN 0.390 nan 8.310 nan 0.000 0.490 114 S N 0.291 116.024 115.700 0.054 0.000 2.548 114 S HA 0.474 4.947 4.470 0.004 0.000 0.215 114 S C 1.420 176.039 174.600 0.031 0.000 0.976 114 S CA 0.345 58.567 58.200 0.037 0.000 0.908 114 S CB 0.254 63.463 63.200 0.016 0.000 0.781 114 S HN 1.071 nan 8.310 nan 0.000 0.519 115 G N 1.577 110.402 108.800 0.042 0.000 2.163 115 G HA2 -0.178 3.785 3.960 0.004 0.000 0.213 115 G HA3 -0.178 3.785 3.960 0.004 0.000 0.213 115 G C -0.268 174.631 174.900 -0.001 0.000 0.991 115 G CA -0.548 44.567 45.100 0.025 0.000 0.653 115 G HN 0.270 nan 8.290 nan 0.000 0.518 116 K N 1.359 121.754 120.400 -0.008 0.000 2.322 116 K HA 0.351 4.674 4.320 0.004 0.000 0.283 116 K C 0.515 177.086 176.600 -0.049 0.000 1.042 116 K CA -0.513 55.756 56.287 -0.030 0.000 0.958 116 K CB 1.344 33.826 32.500 -0.031 0.000 0.984 116 K HN 0.612 nan 8.250 nan 0.000 0.473 117 E N 2.418 122.575 120.200 -0.071 0.000 2.414 117 E HA -0.103 4.249 4.350 0.004 0.000 0.263 117 E C 0.195 176.729 176.600 -0.109 0.000 1.000 117 E CA 0.153 56.490 56.400 -0.104 0.000 0.914 117 E CB 0.591 30.217 29.700 -0.123 0.000 0.948 117 E HN 0.291 nan 8.360 nan 0.000 0.444 118 Q N 2.389 122.118 119.800 -0.118 0.000 2.481 118 Q HA 0.191 4.534 4.340 0.004 0.000 0.219 118 Q C -0.145 175.790 176.000 -0.110 0.000 0.920 118 Q CA 0.509 56.254 55.803 -0.097 0.000 0.915 118 Q CB 1.021 29.717 28.738 -0.070 0.000 1.057 118 Q HN 0.403 nan 8.270 nan 0.000 0.581 119 V N -0.749 119.077 119.914 -0.147 0.000 3.012 119 V HA 0.855 4.977 4.120 0.004 0.000 0.307 119 V C -0.431 175.531 176.094 -0.219 0.000 1.166 119 V CA -0.436 61.787 62.300 -0.128 0.000 0.974 119 V CB 2.120 33.965 31.823 0.037 0.000 1.040 119 V HN 0.371 nan 8.190 nan 0.000 0.428 120 G N 2.342 111.055 108.800 -0.145 0.000 2.489 120 G HA2 0.618 4.580 3.960 0.004 0.000 0.291 120 G HA3 0.618 4.580 3.960 0.004 0.000 0.291 120 G C -1.993 172.922 174.900 0.025 0.000 1.487 120 G CA -0.600 44.425 45.100 -0.126 0.000 0.795 120 G HN 0.596 nan 8.290 nan 0.000 0.513 121 I N 1.114 121.681 120.570 -0.005 0.000 2.411 121 I HA 0.374 4.546 4.170 0.004 0.000 0.284 121 I C -0.112 175.903 176.117 -0.171 0.000 1.012 121 I CA -0.662 60.614 61.300 -0.039 0.000 1.119 121 I CB 1.903 39.774 38.000 -0.215 0.000 1.261 121 I HN 0.378 nan 8.210 nan 0.000 0.448 122 K N 7.120 127.440 120.400 -0.133 0.000 2.206 122 K HA 0.492 4.814 4.320 0.004 0.000 0.264 122 K C -0.786 175.661 176.600 -0.256 0.000 0.967 122 K CA -0.664 55.488 56.287 -0.224 0.000 0.844 122 K CB 1.330 33.755 32.500 -0.125 0.000 1.099 122 K HN 0.437 nan 8.250 nan 0.000 0.441 123 I N 4.095 124.346 120.570 -0.532 0.000 2.281 123 I HA 0.078 4.251 4.170 0.004 0.000 0.293 123 I C -0.284 175.752 176.117 -0.134 0.000 1.085 123 I CA -0.489 60.550 61.300 -0.434 0.000 1.257 123 I CB 0.046 37.452 38.000 -0.989 0.000 1.430 123 I HN 0.612 nan 8.210 nan 0.000 0.489 124 N N 4.488 123.235 118.700 0.077 0.000 2.868 124 N HA 0.253 4.996 4.740 0.004 0.000 0.252 124 N C 1.514 177.118 175.510 0.156 0.000 1.130 124 N CA 0.012 53.128 53.050 0.110 0.000 1.026 124 N CB 0.860 39.383 38.487 0.060 0.000 1.335 124 N HN 0.698 nan 8.380 nan 0.000 0.516 125 G N 0.935 109.876 108.800 0.235 0.000 2.432 125 G HA2 -0.246 3.717 3.960 0.004 0.000 0.219 125 G HA3 -0.246 3.717 3.960 0.004 0.000 0.219 125 G C 1.312 176.135 174.900 -0.129 0.000 1.135 125 G CA 0.480 45.623 45.100 0.071 0.000 0.767 125 G HN 0.449 nan 8.290 nan 0.000 0.550 126 Q N 0.175 119.961 119.800 -0.023 0.000 2.234 126 Q HA -0.089 4.253 4.340 0.004 0.000 0.206 126 Q C 2.371 178.320 176.000 -0.084 0.000 0.980 126 Q CA 1.762 57.539 55.803 -0.043 0.000 0.869 126 Q CB -0.274 28.461 28.738 -0.005 0.000 0.912 126 Q HN 0.686 nan 8.270 nan 0.000 0.436 127 T N -4.192 110.305 114.554 -0.095 0.000 3.170 127 T HA 0.170 4.523 4.350 0.004 0.000 0.288 127 T C 0.024 174.639 174.700 -0.140 0.000 0.992 127 T CA -0.317 61.728 62.100 -0.091 0.000 0.909 127 T CB 0.326 69.172 68.868 -0.036 0.000 1.133 127 T HN 0.166 nan 8.240 nan 0.000 0.530 128 Q N 1.131 120.733 119.800 -0.329 0.000 2.423 128 Q HA -0.148 4.194 4.340 0.004 0.000 0.332 128 Q C -0.656 175.361 176.000 0.028 0.000 1.355 128 Q CA 0.536 56.007 55.803 -0.553 0.000 0.947 128 Q CB -1.845 26.555 28.738 -0.563 0.000 1.189 128 Q HN 0.665 nan 8.270 nan 0.000 0.418 129 S N -0.940 114.853 115.700 0.154 0.000 2.704 129 S HA 0.754 5.226 4.470 0.004 0.000 0.296 129 S C -0.431 174.314 174.600 0.241 0.000 1.138 129 S CA -0.781 57.541 58.200 0.203 0.000 0.875 129 S CB 2.640 65.909 63.200 0.116 0.000 1.151 129 S HN 0.122 nan 8.310 nan 0.000 0.500 130 V N 1.806 121.864 119.914 0.240 0.000 2.540 130 V HA 0.603 4.725 4.120 0.004 0.000 0.302 130 V C -0.967 175.296 176.094 0.282 0.000 1.035 130 V CA -0.520 61.907 62.300 0.211 0.000 0.873 130 V CB 1.704 33.642 31.823 0.190 0.000 0.992 130 V HN 0.665 nan 8.190 nan 0.000 0.428 131 V N 5.206 125.227 119.914 0.179 0.000 2.487 131 V HA 0.465 4.587 4.120 0.004 0.000 0.298 131 V C -0.796 175.429 176.094 0.219 0.000 1.028 131 V CA -0.631 61.769 62.300 0.167 0.000 0.860 131 V CB 1.763 33.614 31.823 0.046 0.000 0.991 131 V HN 0.710 nan 8.190 nan 0.000 0.427 132 F N 4.078 124.113 119.950 0.141 0.000 2.385 132 F HA 0.698 5.227 4.527 0.003 0.000 0.360 132 F C 0.295 176.194 175.800 0.164 0.000 1.122 132 F CA -0.037 58.060 58.000 0.163 0.000 1.090 132 F CB 1.305 40.453 39.000 0.247 0.000 1.150 132 F HN 0.449 nan 8.300 nan 0.000 0.472 133 S N 6.060 121.486 115.700 -0.457 0.000 2.537 133 S HA 0.738 5.211 4.470 0.004 0.000 0.301 133 S C -1.515 172.751 174.600 -0.557 0.000 1.092 133 S CA -0.479 57.460 58.200 -0.436 0.000 1.048 133 S CB 1.425 64.461 63.200 -0.274 0.000 1.053 133 S HN 0.655 nan 8.310 nan 0.000 0.501 134 Y N -0.860 119.148 120.300 -0.487 0.000 2.592 134 Y HA 0.599 5.151 4.550 0.003 0.000 0.334 134 Y C -1.154 174.645 175.900 -0.167 0.000 1.136 134 Y CA -1.425 56.470 58.100 -0.342 0.000 1.042 134 Y CB 0.601 38.853 38.460 -0.346 0.000 1.325 134 Y HN 0.177 nan 8.280 nan 0.000 0.457 135 K N 2.213 122.591 120.400 -0.036 0.000 2.322 135 K HA 0.428 4.751 4.320 0.004 0.000 0.283 135 K C 0.281 176.905 176.600 0.040 0.000 1.042 135 K CA 0.379 56.629 56.287 -0.061 0.000 0.958 135 K CB 1.225 33.716 32.500 -0.015 0.000 0.984 135 K HN 1.019 nan 8.250 nan 0.000 0.473 136 G N 1.676 110.447 108.800 -0.047 0.000 2.557 136 G HA2 0.230 4.192 3.960 0.004 0.000 0.292 136 G HA3 0.230 4.192 3.960 0.004 0.000 0.292 136 G C 1.226 176.152 174.900 0.043 0.000 1.237 136 G CA -0.690 44.436 45.100 0.044 0.000 0.978 136 G HN 0.557 nan 8.290 nan 0.000 0.498 137 L N -0.068 121.189 121.223 0.056 0.000 2.129 137 L HA -0.094 4.248 4.340 0.004 0.000 0.212 137 L C 2.185 179.064 176.870 0.016 0.000 1.087 137 L CA 1.637 56.500 54.840 0.039 0.000 0.757 137 L CB -0.259 41.823 42.059 0.039 0.000 0.896 137 L HN 0.678 nan 8.230 nan 0.000 0.434 138 D N -0.908 119.494 120.400 0.004 0.000 2.328 138 D HA 0.049 4.691 4.640 0.004 0.000 0.226 138 D C 1.444 177.733 176.300 -0.018 0.000 1.066 138 D CA 0.734 54.730 54.000 -0.008 0.000 0.861 138 D CB 0.269 41.061 40.800 -0.012 0.000 0.912 138 D HN 0.282 nan 8.370 nan 0.000 0.521 139 G N 0.328 109.115 108.800 -0.021 0.000 2.199 139 G HA2 -0.299 3.664 3.960 0.004 0.000 0.254 139 G HA3 -0.299 3.664 3.960 0.004 0.000 0.254 139 G C 0.437 175.303 174.900 -0.056 0.000 0.982 139 G CA 0.429 45.510 45.100 -0.032 0.000 0.632 139 G HN 0.826 nan 8.290 nan 0.000 0.529 140 S N -0.131 115.528 115.700 -0.069 0.000 2.592 140 S HA 0.655 5.127 4.470 0.004 0.000 0.271 140 S C 0.122 174.630 174.600 -0.154 0.000 1.326 140 S CA -0.438 57.704 58.200 -0.097 0.000 1.024 140 S CB 2.128 65.273 63.200 -0.091 0.000 0.921 140 S HN 1.203 nan 8.310 nan 0.000 0.527 141 L N 2.752 123.871 121.223 -0.174 0.000 2.268 141 L HA 0.370 4.712 4.340 0.004 0.000 0.289 141 L C -0.081 176.586 176.870 -0.339 0.000 1.064 141 L CA 0.167 54.857 54.840 -0.250 0.000 0.824 141 L CB 0.366 42.309 42.059 -0.193 0.000 1.202 141 L HN 0.660 nan 8.230 nan 0.000 0.433 142 Q N 2.778 122.226 119.800 -0.586 0.000 2.221 142 Q HA 0.601 4.943 4.340 0.004 0.000 0.242 142 Q C -0.167 175.433 176.000 -0.668 0.000 0.940 142 Q CA -0.243 55.151 55.803 -0.680 0.000 0.896 142 Q CB 1.724 29.866 28.738 -0.993 0.000 1.226 142 Q HN 0.734 nan 8.270 nan 0.000 0.463 143 T N -3.061 111.293 114.554 -0.334 0.000 2.903 143 T HA 0.815 5.167 4.350 0.004 0.000 0.299 143 T C -1.186 173.518 174.700 0.007 0.000 1.093 143 T CA -0.992 61.020 62.100 -0.147 0.000 1.002 143 T CB 1.801 70.593 68.868 -0.127 0.000 1.127 143 T HN 0.520 nan 8.240 nan 0.000 0.488 144 A N 1.349 124.204 122.820 0.057 0.000 2.409 144 A HA 0.821 5.144 4.320 0.004 0.000 0.300 144 A C 0.060 177.471 177.584 -0.288 0.000 1.273 144 A CA -0.741 51.245 52.037 -0.086 0.000 0.774 144 A CB 0.214 19.245 19.000 0.053 0.000 1.144 144 A HN 1.476 nan 8.150 nan 0.000 0.472 145 A N 2.459 125.094 122.820 -0.308 0.000 2.253 145 A HA 0.708 5.030 4.320 0.004 0.000 0.316 145 A C -0.895 176.508 177.584 -0.302 0.000 1.327 145 A CA -0.312 51.592 52.037 -0.221 0.000 0.917 145 A CB -0.296 18.648 19.000 -0.093 0.000 1.162 145 A HN 0.643 nan 8.150 nan 0.000 0.535 146 F N 2.572 122.554 119.950 0.053 0.000 2.350 146 F HA 0.371 4.898 4.527 0.001 0.000 0.365 146 F C 0.995 176.821 175.800 0.042 0.000 1.122 146 F CA 0.273 58.297 58.000 0.039 0.000 1.139 146 F CB 1.241 40.264 39.000 0.038 0.000 1.220 146 F HN 0.490 nan 8.300 nan 0.000 0.499 147 S N 1.297 117.090 115.700 0.155 0.000 2.690 147 S HA 0.320 4.793 4.470 0.004 0.000 0.285 147 S C -0.084 174.578 174.600 0.104 0.000 1.135 147 S CA -0.970 57.294 58.200 0.107 0.000 1.020 147 S CB 0.494 63.722 63.200 0.048 0.000 1.159 147 S HN 0.709 nan 8.310 nan 0.000 0.534 148 N N 0.107 118.849 118.700 0.069 0.000 2.727 148 N HA -0.135 4.607 4.740 0.004 0.000 0.251 148 N C -0.955 174.605 175.510 0.083 0.000 1.040 148 N CA 0.305 53.391 53.050 0.059 0.000 0.712 148 N CB -1.580 36.935 38.487 0.047 0.000 0.912 148 N HN 0.437 nan 8.380 nan 0.000 0.545 149 L N -0.333 120.964 121.223 0.125 0.000 3.141 149 L HA 0.215 4.557 4.340 0.004 0.000 0.263 149 L C 1.555 178.578 176.870 0.254 0.000 1.312 149 L CA -0.060 54.881 54.840 0.168 0.000 1.012 149 L CB 0.192 42.380 42.059 0.214 0.000 1.408 149 L HN 0.371 nan 8.230 nan 0.000 0.559 150 S N -1.127 114.669 115.700 0.161 0.000 2.400 150 S HA -0.223 4.249 4.470 0.004 0.000 0.232 150 S C 2.129 176.855 174.600 0.209 0.000 1.025 150 S CA 1.509 59.814 58.200 0.176 0.000 0.993 150 S CB -0.372 62.872 63.200 0.073 0.000 0.808 150 S HN 0.625 nan 8.310 nan 0.000 0.478 151 S N 1.626 117.388 115.700 0.103 0.000 2.469 151 S HA 0.035 4.507 4.470 0.004 0.000 0.238 151 S C 1.631 176.148 174.600 -0.138 0.000 0.998 151 S CA 0.855 59.071 58.200 0.027 0.000 0.957 151 S CB -0.645 62.554 63.200 -0.002 0.000 0.764 151 S HN 0.422 nan 8.310 nan 0.000 0.514 152 L N 0.110 121.233 121.223 -0.167 0.000 2.395 152 L HA 0.421 4.763 4.340 0.004 0.000 0.218 152 L C 0.091 176.689 176.870 -0.454 0.000 1.130 152 L CA 0.871 55.381 54.840 -0.550 0.000 0.826 152 L CB -0.581 41.216 42.059 -0.436 0.000 0.941 152 L HN 0.287 nan 8.230 nan 0.000 0.451 153 F N 0.155 120.095 119.950 -0.017 0.000 2.883 153 F HA 0.267 4.797 4.527 0.004 0.000 0.312 153 F C 0.721 176.564 175.800 0.072 0.000 1.246 153 F CA -0.725 57.311 58.000 0.061 0.000 1.238 153 F CB -0.289 38.751 39.000 0.067 0.000 1.195 153 F HN 0.180 nan 8.300 nan 0.000 0.526 154 D N -2.640 117.876 120.400 0.193 0.000 2.479 154 D HA 0.102 4.744 4.640 0.004 0.000 0.218 154 D C 0.837 177.195 176.300 0.096 0.000 1.177 154 D CA -0.124 53.970 54.000 0.158 0.000 0.830 154 D CB 0.094 40.995 40.800 0.169 0.000 1.014 154 D HN 0.044 nan 8.370 nan 0.000 0.503 155 S N -0.955 114.783 115.700 0.062 0.000 2.929 155 S HA -0.180 4.293 4.470 0.004 0.000 0.271 155 S C 0.308 174.837 174.600 -0.119 0.000 1.295 155 S CA 0.807 58.993 58.200 -0.023 0.000 1.277 155 S CB -1.049 62.151 63.200 -0.001 0.000 1.557 155 S HN 0.487 nan 8.310 nan 0.000 0.666 156 Q N -0.867 118.858 119.800 -0.125 0.000 2.180 156 Q HA 0.431 4.774 4.340 0.004 0.000 0.241 156 Q C 0.129 175.828 176.000 -0.503 0.000 0.970 156 Q CA -0.418 55.237 55.803 -0.247 0.000 0.919 156 Q CB 0.456 29.080 28.738 -0.189 0.000 1.222 156 Q HN 0.468 nan 8.270 nan 0.000 0.482 157 W N 1.478 122.545 121.300 -0.389 0.000 2.210 157 W HA 0.081 4.743 4.660 0.004 0.000 0.330 157 W C 0.542 176.671 176.519 -0.650 0.000 1.334 157 W CA 0.696 57.815 57.345 -0.377 0.000 1.227 157 W CB 0.474 29.818 29.460 -0.192 0.000 1.178 157 W HN 0.320 nan 8.180 nan 0.000 0.560 158 H N 1.598 120.676 119.070 0.014 0.000 2.980 158 H HA 0.342 4.901 4.556 0.005 0.000 0.367 158 H C -1.099 174.260 175.328 0.051 0.000 1.206 158 H CA -1.242 54.781 56.048 -0.042 0.000 1.126 158 H CB 2.362 31.995 29.762 -0.214 0.000 1.838 158 H HN 0.275 nan 8.280 nan 0.000 0.552 159 K N 2.780 123.338 120.400 0.265 0.000 2.413 159 K HA 0.447 4.770 4.320 0.004 0.000 0.257 159 K C -0.827 175.936 176.600 0.271 0.000 0.946 159 K CA -0.561 55.906 56.287 0.300 0.000 0.823 159 K CB 0.937 33.593 32.500 0.260 0.000 1.109 159 K HN 0.603 nan 8.250 nan 0.000 0.427 160 I N 1.598 122.359 120.570 0.320 0.000 2.530 160 I HA 0.551 4.724 4.170 0.004 0.000 0.297 160 I C -1.004 175.235 176.117 0.203 0.000 1.011 160 I CA -1.010 60.438 61.300 0.247 0.000 1.107 160 I CB 1.913 40.075 38.000 0.270 0.000 1.285 160 I HN 0.520 nan 8.210 nan 0.000 0.436 161 M N 6.603 126.304 119.600 0.168 0.000 2.386 161 M HA 0.577 5.059 4.480 0.004 0.000 0.293 161 M C -1.224 175.167 176.300 0.152 0.000 1.120 161 M CA -0.403 54.966 55.300 0.115 0.000 0.909 161 M CB 3.100 35.701 32.600 0.002 0.000 1.661 161 M HN 0.516 nan 8.290 nan 0.000 0.452 162 I N 1.421 122.050 120.570 0.098 0.000 2.447 162 I HA 0.492 4.665 4.170 0.004 0.000 0.287 162 I C 0.144 176.222 176.117 -0.064 0.000 1.023 162 I CA -0.676 60.623 61.300 -0.001 0.000 1.083 162 I CB 2.170 40.111 38.000 -0.097 0.000 1.245 162 I HN 0.869 nan 8.210 nan 0.000 0.434 163 G N 6.000 114.791 108.800 -0.015 0.000 2.356 163 G HA2 0.479 4.442 3.960 0.004 0.000 0.312 163 G HA3 0.479 4.442 3.960 0.004 0.000 0.312 163 G C -0.501 174.258 174.900 -0.235 0.000 1.096 163 G CA -0.256 44.795 45.100 -0.082 0.000 0.950 163 G HN 0.348 nan 8.290 nan 0.000 0.428 164 V N 3.931 123.578 119.914 -0.446 0.000 2.320 164 V HA 0.228 4.350 4.120 0.004 0.000 0.265 164 V C 0.365 176.253 176.094 -0.344 0.000 1.048 164 V CA -0.267 61.692 62.300 -0.568 0.000 0.865 164 V CB 0.402 31.582 31.823 -1.072 0.000 1.043 164 V HN 0.758 nan 8.190 nan 0.000 0.474 165 E N 2.871 122.948 120.200 -0.205 0.000 2.254 165 E HA 0.417 4.770 4.350 0.004 0.000 0.258 165 E C 0.964 177.511 176.600 -0.088 0.000 1.033 165 E CA -0.866 55.467 56.400 -0.111 0.000 0.893 165 E CB 1.575 31.238 29.700 -0.062 0.000 1.204 165 E HN 0.443 nan 8.360 nan 0.000 0.425 166 R N 0.350 120.823 120.500 -0.045 0.000 2.133 166 R HA -0.212 4.130 4.340 0.004 0.000 0.245 166 R C 1.262 177.542 176.300 -0.034 0.000 1.137 166 R CA 2.515 58.600 56.100 -0.026 0.000 0.947 166 R CB -0.096 30.199 30.300 -0.007 0.000 0.865 166 R HN 0.468 nan 8.270 nan 0.000 0.437 167 S N -1.634 114.047 115.700 -0.033 0.000 2.937 167 S HA 0.213 4.685 4.470 0.004 0.000 0.252 167 S C -0.456 174.128 174.600 -0.028 0.000 1.022 167 S CA -0.263 57.921 58.200 -0.026 0.000 1.079 167 S CB 0.851 64.048 63.200 -0.005 0.000 1.035 167 S HN 0.316 nan 8.310 nan 0.000 0.594 168 S N 0.174 115.846 115.700 -0.046 0.000 2.570 168 S HA 0.890 5.363 4.470 0.004 0.000 0.270 168 S C -1.040 173.523 174.600 -0.062 0.000 1.149 168 S CA -0.647 57.534 58.200 -0.031 0.000 0.837 168 S CB 1.439 64.632 63.200 -0.012 0.000 1.124 168 S HN 1.093 nan 8.310 nan 0.000 0.465 169 A N 1.222 124.035 122.820 -0.011 0.000 2.359 169 A HA 0.794 5.116 4.320 0.004 0.000 0.303 169 A C -0.470 177.191 177.584 0.129 0.000 1.066 169 A CA -0.688 51.334 52.037 -0.024 0.000 0.730 169 A CB 1.377 20.369 19.000 -0.014 0.000 1.211 169 A HN 0.801 nan 8.150 nan 0.000 0.439 170 T N 2.692 117.252 114.554 0.010 0.000 2.792 170 T HA 0.506 4.858 4.350 0.004 0.000 0.280 170 T C -0.629 173.904 174.700 -0.279 0.000 0.990 170 T CA -0.261 61.782 62.100 -0.095 0.000 0.960 170 T CB 1.070 69.869 68.868 -0.115 0.000 0.939 170 T HN 0.633 nan 8.240 nan 0.000 0.439 171 L N 4.111 124.951 121.223 -0.638 0.000 2.289 171 L HA 0.740 5.083 4.340 0.004 0.000 0.285 171 L C -1.651 174.893 176.870 -0.542 0.000 1.049 171 L CA -0.336 54.084 54.840 -0.699 0.000 0.804 171 L CB 0.138 41.382 42.059 -1.358 0.000 1.195 171 L HN 0.489 nan 8.230 nan 0.000 0.428 172 F N 4.291 124.122 119.950 -0.199 0.000 2.520 172 F HA 0.688 5.219 4.527 0.007 0.000 0.322 172 F C -0.328 175.437 175.800 -0.059 0.000 1.103 172 F CA -0.832 57.109 58.000 -0.097 0.000 0.926 172 F CB 2.148 41.115 39.000 -0.055 0.000 1.154 172 F HN 0.107 nan 8.300 nan 0.000 0.453 173 V N 2.241 122.230 119.914 0.126 0.000 2.525 173 V HA 0.299 4.422 4.120 0.004 0.000 0.299 173 V C -0.891 175.274 176.094 0.118 0.000 1.034 173 V CA -1.153 61.204 62.300 0.094 0.000 0.863 173 V CB 1.564 33.395 31.823 0.014 0.000 0.999 173 V HN 0.798 nan 8.190 nan 0.000 0.423 174 D N 2.782 123.270 120.400 0.147 0.000 2.708 174 D HA -0.222 4.420 4.640 0.004 0.000 0.236 174 D C 0.879 177.247 176.300 0.114 0.000 1.146 174 D CA 1.159 55.245 54.000 0.143 0.000 0.662 174 D CB -1.160 39.738 40.800 0.163 0.000 1.059 174 D HN 0.950 nan 8.370 nan 0.000 0.428 175 c N -1.260 117.415 118.600 0.124 0.000 4.417 175 c HA -0.230 4.343 4.570 0.004 0.000 0.284 175 c C 0.440 174.620 174.090 0.150 0.000 1.379 175 c CA -0.026 56.370 56.329 0.111 0.000 1.918 175 c CB -2.007 40.530 42.510 0.045 0.000 1.280 175 c HN 0.502 nan 8.230 nan 0.000 0.783 176 N N 0.552 119.351 118.700 0.165 0.000 2.342 176 N HA 0.366 5.108 4.740 0.004 0.000 0.293 176 N C -0.195 175.371 175.510 0.094 0.000 1.026 176 N CA -0.468 52.653 53.050 0.119 0.000 0.857 176 N CB 1.284 39.808 38.487 0.063 0.000 1.256 176 N HN 0.524 nan 8.380 nan 0.000 0.484 177 R N 2.997 123.508 120.500 0.019 0.000 2.401 177 R HA 0.138 4.480 4.340 0.004 0.000 0.299 177 R C 0.613 176.765 176.300 -0.245 0.000 1.064 177 R CA -0.121 55.783 56.100 -0.326 0.000 1.000 177 R CB 0.349 30.467 30.300 -0.302 0.000 0.973 177 R HN 0.481 nan 8.270 nan 0.000 0.438 178 I N 2.152 122.532 120.570 -0.317 0.000 2.685 178 I HA 0.149 4.321 4.170 0.004 0.000 0.251 178 I C 0.580 176.621 176.117 -0.128 0.000 1.102 178 I CA 0.970 62.166 61.300 -0.172 0.000 1.442 178 I CB -0.722 37.189 38.000 -0.149 0.000 1.194 178 I HN 0.738 nan 8.210 nan 0.000 0.448 179 E N -0.405 119.695 120.200 -0.167 0.000 2.388 179 E HA 0.258 4.611 4.350 0.004 0.000 0.281 179 E C -1.535 175.090 176.600 0.041 0.000 1.046 179 E CA -0.248 56.145 56.400 -0.010 0.000 0.825 179 E CB 1.914 31.705 29.700 0.152 0.000 1.243 179 E HN -0.079 nan 8.360 nan 0.000 0.438 180 S N 3.089 118.837 115.700 0.081 0.000 2.532 180 S HA 0.673 5.145 4.470 0.004 0.000 0.299 180 S C -1.207 173.464 174.600 0.118 0.000 1.105 180 S CA -0.574 57.693 58.200 0.110 0.000 1.018 180 S CB 0.603 63.806 63.200 0.006 0.000 1.021 180 S HN 0.427 nan 8.310 nan 0.000 0.483 181 L N 5.573 126.872 121.223 0.127 0.000 2.354 181 L HA 0.654 4.996 4.340 0.004 0.000 0.269 181 L C -2.165 174.711 176.870 0.010 0.000 1.005 181 L CA -2.482 52.359 54.840 0.001 0.000 0.819 181 L CB 2.542 44.493 42.059 -0.179 0.000 1.311 181 L HN 0.501 nan 8.230 nan 0.000 0.423 182 P HA 0.308 nan 4.420 nan 0.000 0.278 182 P C -1.280 176.042 177.300 0.036 0.000 1.238 182 P CA -0.169 62.939 63.100 0.014 0.000 0.794 182 P CB 1.285 32.993 31.700 0.013 0.000 0.955 183 I N -1.899 118.688 120.570 0.029 0.000 2.730 183 I HA 0.560 4.733 4.170 0.004 0.000 0.298 183 I C -0.400 175.749 176.117 0.053 0.000 1.089 183 I CA -1.504 59.828 61.300 0.054 0.000 1.041 183 I CB 2.655 40.575 38.000 -0.133 0.000 1.235 183 I HN 0.094 nan 8.210 nan 0.000 0.423 184 K N 3.384 123.899 120.400 0.192 0.000 2.102 184 K HA 0.454 4.776 4.320 0.004 0.000 0.244 184 K C -2.487 174.194 176.600 0.136 0.000 1.021 184 K CA -1.402 54.986 56.287 0.169 0.000 0.913 184 K CB 0.052 32.682 32.500 0.216 0.000 1.062 184 K HN 0.385 nan 8.250 nan 0.000 0.485 185 P HA 0.030 nan 4.420 nan 0.000 0.265 185 P C -0.886 176.498 177.300 0.140 0.000 1.193 185 P CA 0.122 63.271 63.100 0.082 0.000 0.765 185 P CB 0.511 32.251 31.700 0.066 0.000 0.823 186 R N 1.840 122.408 120.500 0.114 0.000 2.390 186 R HA 0.563 4.905 4.340 0.004 0.000 0.291 186 R C 1.010 177.385 176.300 0.126 0.000 1.070 186 R CA 0.142 56.347 56.100 0.174 0.000 1.014 186 R CB 0.212 30.605 30.300 0.154 0.000 1.007 186 R HN 0.574 nan 8.270 nan 0.000 0.466 187 G N 2.929 111.802 108.800 0.121 0.000 2.531 187 G HA2 0.474 4.436 3.960 0.004 0.000 0.313 187 G HA3 0.474 4.436 3.960 0.004 0.000 0.313 187 G C -2.204 172.732 174.900 0.059 0.000 1.238 187 G CA -1.268 43.875 45.100 0.071 0.000 0.994 187 G HN 0.473 nan 8.290 nan 0.000 0.493 188 P HA 0.224 nan 4.420 nan 0.000 0.269 188 P C -0.194 177.119 177.300 0.022 0.000 1.215 188 P CA 0.090 63.208 63.100 0.030 0.000 0.780 188 P CB 1.107 32.819 31.700 0.020 0.000 0.898 189 I N -2.034 118.547 120.570 0.018 0.000 2.863 189 I HA 0.540 4.712 4.170 0.004 0.000 0.311 189 I C -0.235 175.880 176.117 -0.003 0.000 1.026 189 I CA -1.108 60.195 61.300 0.004 0.000 1.077 189 I CB 1.673 39.675 38.000 0.003 0.000 1.262 189 I HN 0.035 nan 8.210 nan 0.000 0.461 190 D N 3.356 123.748 120.400 -0.014 0.000 2.295 190 D HA 0.278 4.920 4.640 0.004 0.000 0.248 190 D C 0.546 176.832 176.300 -0.023 0.000 1.154 190 D CA -0.371 53.617 54.000 -0.019 0.000 0.857 190 D CB 1.199 41.985 40.800 -0.023 0.000 1.117 190 D HN 0.653 nan 8.370 nan 0.000 0.468 191 I N 0.463 121.017 120.570 -0.027 0.000 3.904 191 I HA 0.221 4.393 4.170 0.004 0.000 0.333 191 I C 0.474 176.536 176.117 -0.092 0.000 1.361 191 I CA -0.344 60.933 61.300 -0.039 0.000 1.116 191 I CB 0.153 38.141 38.000 -0.020 0.000 1.028 191 I HN 0.042 nan 8.210 nan 0.000 0.398 192 D N 0.961 121.305 120.400 -0.093 0.000 2.336 192 D HA 0.146 4.788 4.640 0.004 0.000 0.229 192 D C 1.050 177.220 176.300 -0.216 0.000 1.061 192 D CA 0.199 54.118 54.000 -0.134 0.000 0.875 192 D CB 0.076 40.828 40.800 -0.080 0.000 0.904 192 D HN 0.395 nan 8.370 nan 0.000 0.525 193 G N -1.020 107.649 108.800 -0.218 0.000 3.310 193 G HA2 0.587 4.550 3.960 0.004 0.000 0.176 193 G HA3 0.587 4.550 3.960 0.004 0.000 0.176 193 G C -0.873 173.682 174.900 -0.575 0.000 1.307 193 G CA -0.728 44.222 45.100 -0.250 0.000 0.935 193 G HN 0.105 nan 8.290 nan 0.000 0.628 194 F N -0.795 119.159 119.950 0.007 0.000 2.626 194 F HA 0.699 5.228 4.527 0.004 0.000 0.311 194 F C 0.234 176.058 175.800 0.039 0.000 1.088 194 F CA -1.137 56.881 58.000 0.030 0.000 0.949 194 F CB 2.010 41.039 39.000 0.048 0.000 1.322 194 F HN 0.541 nan 8.300 nan 0.000 0.461 195 A N 1.471 124.478 122.820 0.312 0.000 2.274 195 A HA 0.833 5.155 4.320 0.004 0.000 0.309 195 A C -1.128 176.722 177.584 0.444 0.000 1.226 195 A CA -0.508 51.701 52.037 0.287 0.000 0.853 195 A CB 0.561 19.846 19.000 0.474 0.000 1.146 195 A HN 0.571 nan 8.150 nan 0.000 0.518 196 V N 2.926 122.963 119.914 0.206 0.000 3.007 196 V HA 0.503 4.625 4.120 0.004 0.000 0.311 196 V C -0.361 175.746 176.094 0.022 0.000 1.120 196 V CA -0.590 61.830 62.300 0.200 0.000 0.980 196 V CB 1.899 33.785 31.823 0.106 0.000 1.033 196 V HN 0.817 nan 8.190 nan 0.000 0.429 197 L N 1.695 122.919 121.223 0.002 0.000 2.331 197 L HA 0.702 5.045 4.340 0.004 0.000 0.275 197 L C 1.172 178.170 176.870 0.213 0.000 1.022 197 L CA -0.427 54.437 54.840 0.040 0.000 0.812 197 L CB 1.560 43.547 42.059 -0.119 0.000 1.257 197 L HN 0.988 nan 8.230 nan 0.000 0.435 198 G N 1.644 110.618 108.800 0.290 0.000 2.412 198 G HA2 -0.230 3.733 3.960 0.004 0.000 0.297 198 G HA3 -0.230 3.733 3.960 0.004 0.000 0.297 198 G C -0.071 174.991 174.900 0.269 0.000 0.965 198 G CA 0.150 45.474 45.100 0.374 0.000 1.134 198 G HN 0.395 nan 8.290 nan 0.000 0.511 199 K N -0.336 120.188 120.400 0.207 0.000 2.164 199 K HA 0.495 4.818 4.320 0.004 0.000 0.258 199 K C 0.391 177.088 176.600 0.160 0.000 0.951 199 K CA -1.465 54.903 56.287 0.136 0.000 0.844 199 K CB 2.059 34.602 32.500 0.072 0.000 1.099 199 K HN 0.192 nan 8.250 nan 0.000 0.435 200 L N 2.412 123.708 121.223 0.122 0.000 2.525 200 L HA -0.056 4.287 4.340 0.004 0.000 0.278 200 L C 1.438 178.366 176.870 0.097 0.000 1.218 200 L CA 0.776 55.694 54.840 0.130 0.000 0.878 200 L CB 0.503 42.606 42.059 0.073 0.000 1.127 200 L HN 0.887 nan 8.230 nan 0.000 0.492 201 A N 3.281 126.165 122.820 0.106 0.000 1.917 201 A HA -0.270 4.052 4.320 0.004 0.000 0.219 201 A C 1.640 179.237 177.584 0.022 0.000 1.182 201 A CA 2.097 54.162 52.037 0.047 0.000 0.633 201 A CB -0.955 18.069 19.000 0.041 0.000 0.819 201 A HN 0.998 nan 8.150 nan 0.000 0.448 202 D N -1.405 119.012 120.400 0.029 0.000 2.162 202 D HA -0.042 4.601 4.640 0.004 0.000 0.205 202 D C 0.791 177.097 176.300 0.010 0.000 0.964 202 D CA 0.763 54.771 54.000 0.013 0.000 0.847 202 D CB -0.256 40.553 40.800 0.014 0.000 0.988 202 D HN 0.289 nan 8.370 nan 0.000 0.480 203 N N 0.473 119.183 118.700 0.017 0.000 2.558 203 N HA 0.145 4.887 4.740 0.004 0.000 0.242 203 N C -1.899 173.618 175.510 0.012 0.000 0.979 203 N CA -1.877 51.179 53.050 0.011 0.000 0.931 203 N CB 1.710 40.203 38.487 0.010 0.000 1.122 203 N HN -0.091 nan 8.380 nan 0.000 0.508 204 P HA -0.117 nan 4.420 nan 0.000 0.226 204 P C 0.472 177.767 177.300 -0.008 0.000 1.146 204 P CA 1.126 64.225 63.100 -0.000 0.000 0.773 204 P CB 0.532 32.228 31.700 -0.006 0.000 0.772 205 Q N -0.731 119.063 119.800 -0.010 0.000 2.392 205 Q HA 0.118 4.460 4.340 0.004 0.000 0.203 205 Q C 0.185 176.181 176.000 -0.007 0.000 0.917 205 Q CA 0.154 55.946 55.803 -0.019 0.000 0.939 205 Q CB 0.522 29.247 28.738 -0.021 0.000 1.063 205 Q HN 0.120 nan 8.270 nan 0.000 0.516 206 V N 1.180 121.098 119.914 0.007 0.000 2.370 206 V HA 0.234 4.356 4.120 0.004 0.000 0.283 206 V C -0.062 176.049 176.094 0.029 0.000 1.023 206 V CA -0.511 61.797 62.300 0.012 0.000 0.857 206 V CB 1.719 33.549 31.823 0.012 0.000 0.985 206 V HN 0.012 nan 8.190 nan 0.000 0.443 207 S N 3.435 119.153 115.700 0.030 0.000 2.585 207 S HA 0.631 5.103 4.470 0.004 0.000 0.277 207 S C -0.115 174.495 174.600 0.017 0.000 1.241 207 S CA -0.591 57.643 58.200 0.056 0.000 1.041 207 S CB 1.733 64.979 63.200 0.077 0.000 0.987 207 S HN 0.785 nan 8.310 nan 0.000 0.512 208 V N 0.678 120.584 119.914 -0.013 0.000 2.547 208 V HA 0.697 4.819 4.120 0.004 0.000 0.299 208 V C -2.658 173.391 176.094 -0.076 0.000 1.040 208 V CA -2.792 59.411 62.300 -0.161 0.000 0.913 208 V CB 1.208 32.733 31.823 -0.497 0.000 0.992 208 V HN 0.643 nan 8.190 nan 0.000 0.449 209 P HA 0.482 nan 4.420 nan 0.000 0.280 209 P C -1.029 176.307 177.300 0.060 0.000 1.244 209 P CA 0.171 63.270 63.100 -0.001 0.000 0.784 209 P CB 0.737 32.423 31.700 -0.025 0.000 0.913 210 F N -0.959 118.911 119.950 -0.134 0.000 2.807 210 F HA 0.534 5.063 4.527 0.005 0.000 0.316 210 F C -1.646 174.178 175.800 0.040 0.000 1.162 210 F CA -1.162 56.794 58.000 -0.073 0.000 0.910 210 F CB 1.235 40.176 39.000 -0.097 0.000 1.314 210 F HN 0.145 nan 8.300 nan 0.000 0.454 211 E N 1.853 122.063 120.200 0.016 0.000 2.171 211 E HA 0.576 4.929 4.350 0.004 0.000 0.271 211 E C -1.789 174.954 176.600 0.239 0.000 0.916 211 E CA -1.095 55.300 56.400 -0.009 0.000 0.774 211 E CB 2.802 32.509 29.700 0.012 0.000 1.128 211 E HN 0.585 nan 8.360 nan 0.000 0.403 212 L N 2.604 123.971 121.223 0.240 0.000 2.333 212 L HA 0.204 4.546 4.340 0.004 0.000 0.280 212 L C 0.276 177.462 176.870 0.526 0.000 1.004 212 L CA 0.273 55.377 54.840 0.440 0.000 0.820 212 L CB 1.595 43.765 42.059 0.185 0.000 1.247 212 L HN 0.648 nan 8.230 nan 0.000 0.416 213 Q N 3.418 123.552 119.800 0.558 0.000 2.369 213 Q HA 0.179 4.522 4.340 0.004 0.000 0.254 213 Q C -1.141 175.098 176.000 0.398 0.000 0.858 213 Q CA -0.080 55.923 55.803 0.334 0.000 0.961 213 Q CB 0.960 29.697 28.738 -0.001 0.000 1.119 213 Q HN 0.660 nan 8.270 nan 0.000 0.538 214 W N 0.630 122.038 121.300 0.180 0.000 3.573 214 W HA 0.548 5.210 4.660 0.003 0.000 0.306 214 W C -2.050 174.505 176.519 0.059 0.000 1.227 214 W CA -0.819 56.579 57.345 0.089 0.000 1.212 214 W CB 1.464 30.947 29.460 0.038 0.000 1.331 214 W HN -0.049 nan 8.180 nan 0.000 0.524 215 M N 7.759 127.126 119.600 -0.387 0.000 2.234 215 M HA 0.508 4.990 4.480 0.004 0.000 0.267 215 M C -2.413 173.460 176.300 -0.711 0.000 1.022 215 M CA -0.748 54.196 55.300 -0.594 0.000 0.993 215 M CB 1.290 33.746 32.600 -0.239 0.000 1.836 215 M HN 0.484 nan 8.290 nan 0.000 0.479 216 L N 5.709 126.336 121.223 -0.994 0.000 2.422 216 L HA 0.747 5.089 4.340 0.004 0.000 0.264 216 L C -2.075 174.482 176.870 -0.522 0.000 0.984 216 L CA -0.267 54.187 54.840 -0.643 0.000 0.819 216 L CB 2.337 43.999 42.059 -0.662 0.000 1.330 216 L HN 0.754 nan 8.230 nan 0.000 0.410 217 I N 4.512 124.974 120.570 -0.179 0.000 2.389 217 I HA 0.384 4.556 4.170 0.004 0.000 0.288 217 I C -1.028 175.182 176.117 0.155 0.000 0.999 217 I CA -0.587 60.702 61.300 -0.018 0.000 1.129 217 I CB 1.275 39.273 38.000 -0.004 0.000 1.288 217 I HN 0.594 nan 8.210 nan 0.000 0.444 218 H N 5.215 124.320 119.070 0.060 0.000 2.524 218 H HA 0.241 4.799 4.556 0.004 0.000 0.353 218 H C 0.275 175.679 175.328 0.126 0.000 1.136 218 H CA -0.539 55.539 56.048 0.050 0.000 1.193 218 H CB 2.367 32.113 29.762 -0.026 0.000 1.558 218 H HN 0.738 nan 8.280 nan 0.000 0.515 219 c N 1.587 120.208 118.600 0.035 0.000 2.432 219 c HA -0.092 4.481 4.570 0.004 0.000 0.282 219 c C 0.918 175.144 174.090 0.227 0.000 1.388 219 c CA 0.465 56.886 56.329 0.155 0.000 1.777 219 c CB -0.703 41.834 42.510 0.046 0.000 1.882 219 c HN 0.632 nan 8.230 nan 0.000 0.520 220 D N 1.028 121.670 120.400 0.404 0.000 2.339 220 D HA 0.111 4.753 4.640 0.004 0.000 0.241 220 D C -1.138 175.226 176.300 0.107 0.000 1.183 220 D CA -2.157 51.975 54.000 0.221 0.000 0.859 220 D CB 1.018 41.916 40.800 0.164 0.000 1.067 220 D HN 0.190 nan 8.370 nan 0.000 0.484 221 P HA -0.088 nan 4.420 nan 0.000 0.225 221 P C 1.171 178.443 177.300 -0.047 0.000 1.148 221 P CA 0.628 63.718 63.100 -0.018 0.000 0.779 221 P CB 0.371 32.048 31.700 -0.038 0.000 0.780 222 L N -1.196 119.999 121.223 -0.046 0.000 2.592 222 L HA 0.225 4.568 4.340 0.004 0.000 0.227 222 L C 2.627 179.400 176.870 -0.162 0.000 1.127 222 L CA -0.170 54.624 54.840 -0.075 0.000 0.884 222 L CB -0.596 41.440 42.059 -0.038 0.000 1.065 222 L HN -0.103 nan 8.230 nan 0.000 0.457 223 R N 2.109 122.490 120.500 -0.198 0.000 2.133 223 R HA -0.156 4.186 4.340 0.004 0.000 0.247 223 R C -0.746 175.369 176.300 -0.308 0.000 1.151 223 R CA 1.887 57.801 56.100 -0.308 0.000 0.971 223 R CB -1.436 28.589 30.300 -0.459 0.000 0.866 223 R HN 0.162 nan 8.270 nan 0.000 0.447 224 P HA -0.096 nan 4.420 nan 0.000 0.220 224 P C 0.472 177.379 177.300 -0.656 0.000 1.148 224 P CA 1.418 64.151 63.100 -0.611 0.000 0.803 224 P CB -0.055 31.016 31.700 -1.049 0.000 0.782 225 R N 0.076 120.281 120.500 -0.491 0.000 2.120 225 R HA -0.073 4.270 4.340 0.004 0.000 0.234 225 R C 2.067 178.272 176.300 -0.159 0.000 1.123 225 R CA 1.099 57.047 56.100 -0.254 0.000 0.975 225 R CB -0.462 29.778 30.300 -0.101 0.000 0.866 225 R HN 0.340 nan 8.270 nan 0.000 0.446 226 R N 0.877 121.276 120.500 -0.169 0.000 2.359 226 R HA 0.128 4.471 4.340 0.004 0.000 0.231 226 R C -0.152 176.064 176.300 -0.140 0.000 0.913 226 R CA -0.146 55.878 56.100 -0.126 0.000 1.075 226 R CB 0.208 30.439 30.300 -0.115 0.000 1.087 226 R HN -0.079 nan 8.270 nan 0.000 0.515 227 E N 2.339 122.442 120.200 -0.161 0.000 2.331 227 E HA 0.105 4.457 4.350 0.004 0.000 0.272 227 E C -0.569 175.933 176.600 -0.164 0.000 1.036 227 E CA -0.133 56.173 56.400 -0.158 0.000 0.864 227 E CB 1.180 30.810 29.700 -0.116 0.000 1.035 227 E HN 0.292 nan 8.360 nan 0.000 0.408 228 T N 0.042 114.450 114.554 -0.243 0.000 2.940 228 T HA 0.508 4.861 4.350 0.004 0.000 0.288 228 T C -0.069 174.450 174.700 -0.301 0.000 1.045 228 T CA -0.829 61.088 62.100 -0.304 0.000 1.018 228 T CB 1.174 69.684 68.868 -0.596 0.000 1.151 228 T HN 0.431 nan 8.240 nan 0.000 0.529 229 c N 1.283 119.758 118.600 -0.207 0.000 2.955 229 c HA 0.372 4.944 4.570 0.004 0.000 0.229 229 c C 1.563 175.657 174.090 0.006 0.000 1.842 229 c CA -0.534 55.736 56.329 -0.099 0.000 1.539 229 c CB -2.273 40.234 42.510 -0.004 0.000 2.869 229 c HN 1.072 nan 8.230 nan 0.000 0.503 230 H N 0.966 119.985 119.070 -0.084 0.000 2.491 230 H HA -0.101 4.457 4.556 0.003 0.000 0.290 230 H C 2.144 177.415 175.328 -0.094 0.000 1.050 230 H CA 1.240 57.240 56.048 -0.079 0.000 1.309 230 H CB 0.389 30.100 29.762 -0.084 0.000 1.392 230 H HN 0.592 nan 8.280 nan 0.000 0.554 231 E N 1.708 121.893 120.200 -0.025 0.000 2.502 231 E HA -0.054 4.299 4.350 0.004 0.000 0.194 231 E C 0.129 176.668 176.600 -0.102 0.000 1.062 231 E CA 0.223 56.564 56.400 -0.097 0.000 0.867 231 E CB 0.003 29.594 29.700 -0.182 0.000 0.888 231 E HN 0.505 nan 8.360 nan 0.000 0.510 232 L N 2.743 123.939 121.223 -0.045 0.000 2.589 232 L HA 0.372 4.715 4.340 0.004 0.000 0.244 232 L C -1.997 174.869 176.870 -0.006 0.000 1.159 232 L CA -1.735 53.091 54.840 -0.024 0.000 1.074 232 L CB 0.458 42.525 42.059 0.014 0.000 1.391 232 L HN -0.111 nan 8.230 nan 0.000 0.423 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 233 P CB 0.000 31.685 31.700 -0.025 0.000 0.726