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 1n2x_1_A DATA FIRST_RESID 8 DATA SEQUENCE HIPVXVREVI EFLKPEDEKI ILDCTVGEGG HSRAILEHCP GCRIIGIDVD DATA SEQUENCE SEVLRIAEEK LKEFSDRVSL FKVSYREADF LLKTLGIEKV DGILXDLGVS DATA SEQUENCE TYQLKGENRG FTFEREEPLD XRXDLESEVT AQKVLNELPE EELARIIFEY DATA SEQUENCE GEEKRFARRI ARKIVENRPL NTTLDLVKAV REALPSYEIR RRKRHFATKT DATA SEQUENCE FQAIRIYVNR ELENLKEFLK KAEDLLNPGG RIVVISFHSL EDRIVKETFR DATA SEQUENCE NSKKLRILTE KPVRPSEEEI RENPRARSGR LRAAERI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.301 175.328 -0.045 0.000 0.993 8 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 8 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 9 I N 5.391 125.624 120.570 -0.562 0.000 2.404 9 I HA 0.351 4.520 4.170 -0.001 0.000 0.293 9 I C -2.242 173.400 176.117 -0.793 0.000 0.992 9 I CA -2.267 58.735 61.300 -0.496 0.000 1.149 9 I CB 1.972 39.844 38.000 -0.213 0.000 1.315 9 I HN 0.420 nan 8.210 nan 0.000 0.446 10 P HA 0.036 nan 4.420 nan 0.000 0.263 10 P C -0.058 177.082 177.300 -0.266 0.000 1.195 10 P CA 0.054 62.774 63.100 -0.632 0.000 0.762 10 P CB 0.495 31.813 31.700 -0.637 0.000 0.799 14 R N 0.432 120.963 120.500 0.051 0.000 2.083 14 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 14 R C 1.841 178.154 176.300 0.022 0.000 1.137 14 R CA 2.280 58.391 56.100 0.019 0.000 0.951 14 R CB -0.110 30.203 30.300 0.021 0.000 0.851 14 R HN 0.582 nan 8.270 nan 0.000 0.434 15 E N -0.135 120.113 120.200 0.080 0.000 2.152 15 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 15 E C 1.941 178.669 176.600 0.213 0.000 0.983 15 E CA 0.626 57.126 56.400 0.166 0.000 0.818 15 E CB -0.038 29.796 29.700 0.224 0.000 0.758 15 E HN 0.046 nan 8.360 nan 0.000 0.467 16 V N 1.031 121.015 119.914 0.117 0.000 2.295 16 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 16 V C 2.034 178.145 176.094 0.028 0.000 1.049 16 V CA 1.278 63.619 62.300 0.067 0.000 1.024 16 V CB -0.348 31.474 31.823 -0.002 0.000 0.648 16 V HN 0.285 nan 8.190 nan 0.000 0.447 17 I N 0.186 120.731 120.570 -0.041 0.000 2.226 17 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 17 I C 2.552 178.567 176.117 -0.170 0.000 1.100 17 I CA 1.951 63.150 61.300 -0.168 0.000 1.374 17 I CB -1.229 36.588 38.000 -0.306 0.000 1.057 17 I HN 0.555 nan 8.210 nan 0.000 0.413 18 E N 0.918 121.024 120.200 -0.157 0.000 2.058 18 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 18 E C 2.251 178.636 176.600 -0.359 0.000 0.997 18 E CA 1.757 57.989 56.400 -0.281 0.000 0.801 18 E CB -0.191 29.284 29.700 -0.375 0.000 0.746 18 E HN 0.381 nan 8.360 nan 0.000 0.450 19 F N 0.347 120.265 119.950 -0.053 0.000 2.335 19 F HA 0.084 4.611 4.527 -0.001 0.000 0.296 19 F C 2.112 177.880 175.800 -0.054 0.000 1.091 19 F CA 0.456 58.428 58.000 -0.048 0.000 1.399 19 F CB -0.022 38.954 39.000 -0.039 0.000 1.067 19 F HN 0.043 nan 8.300 nan 0.000 0.520 20 L N -0.082 121.195 121.223 0.089 0.000 2.156 20 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 20 L C 0.709 177.578 176.870 -0.002 0.000 1.095 20 L CA 0.797 55.656 54.840 0.032 0.000 0.770 20 L CB -0.386 41.675 42.059 0.003 0.000 0.914 20 L HN 0.069 nan 8.230 nan 0.000 0.439 21 K N -0.781 119.598 120.400 -0.036 0.000 3.244 21 K HA -0.136 4.184 4.320 -0.001 0.000 0.270 21 K C -2.329 174.271 176.600 0.001 0.000 1.016 21 K CA -0.166 56.102 56.287 -0.031 0.000 0.754 21 K CB -1.480 31.006 32.500 -0.023 0.000 1.326 21 K HN 0.229 nan 8.250 nan 0.000 0.465 22 P HA -0.003 nan 4.420 nan 0.000 0.276 22 P C -0.523 176.846 177.300 0.114 0.000 1.264 22 P CA 0.579 63.706 63.100 0.045 0.000 0.769 22 P CB 0.670 32.391 31.700 0.034 0.000 0.840 23 E N 1.675 121.913 120.200 0.064 0.000 2.447 23 E HA 0.340 4.689 4.350 -0.001 0.000 0.279 23 E C -0.836 175.775 176.600 0.018 0.000 1.053 23 E CA -0.911 55.518 56.400 0.049 0.000 0.840 23 E CB 0.486 30.212 29.700 0.044 0.000 1.409 23 E HN 0.117 nan 8.360 nan 0.000 0.461 24 D N 0.536 120.938 120.400 0.004 0.000 3.771 24 D HA -0.268 4.372 4.640 -0.001 0.000 0.145 24 D C -0.126 176.175 176.300 0.002 0.000 0.892 24 D CA 1.941 55.940 54.000 -0.001 0.000 1.080 24 D CB -0.493 40.307 40.800 0.000 0.000 0.498 24 D HN 0.724 nan 8.370 nan 0.000 0.499 25 E N 1.106 121.308 120.200 0.004 0.000 3.388 25 E HA 0.221 4.570 4.350 -0.001 0.000 0.214 25 E C -0.411 176.193 176.600 0.007 0.000 1.040 25 E CA -0.201 56.203 56.400 0.006 0.000 1.327 25 E CB 0.749 30.453 29.700 0.006 0.000 1.243 25 E HN 0.133 nan 8.360 nan 0.000 0.444 26 K N 0.962 121.367 120.400 0.008 0.000 2.258 26 K HA 0.303 4.622 4.320 -0.001 0.000 0.264 26 K C 0.050 176.657 176.600 0.011 0.000 1.007 26 K CA 0.051 56.344 56.287 0.009 0.000 0.941 26 K CB 1.045 33.550 32.500 0.009 0.000 0.966 26 K HN 0.134 nan 8.250 nan 0.000 0.480 27 I N 3.731 124.309 120.570 0.013 0.000 2.354 27 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 27 I C -0.335 175.795 176.117 0.021 0.000 0.989 27 I CA -0.765 60.547 61.300 0.020 0.000 1.188 27 I CB 1.086 39.098 38.000 0.020 0.000 1.342 27 I HN 0.281 nan 8.210 nan 0.000 0.457 28 I N 6.737 127.323 120.570 0.028 0.000 2.433 28 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 28 I C -0.503 175.641 176.117 0.046 0.000 1.001 28 I CA -0.805 60.513 61.300 0.030 0.000 1.119 28 I CB 1.908 39.921 38.000 0.022 0.000 1.289 28 I HN 0.358 nan 8.210 nan 0.000 0.438 29 L N 6.246 127.500 121.223 0.051 0.000 2.262 29 L HA 0.442 4.782 4.340 -0.001 0.000 0.288 29 L C -0.330 176.576 176.870 0.060 0.000 1.035 29 L CA 0.122 55.002 54.840 0.067 0.000 0.820 29 L CB 0.701 42.808 42.059 0.081 0.000 1.204 29 L HN 0.405 nan 8.230 nan 0.000 0.424 30 D N 4.134 124.574 120.400 0.066 0.000 2.428 30 D HA 0.137 4.777 4.640 -0.001 0.000 0.221 30 D C 0.668 177.003 176.300 0.057 0.000 1.123 30 D CA -0.234 53.800 54.000 0.057 0.000 0.869 30 D CB 1.031 41.875 40.800 0.073 0.000 1.032 30 D HN 0.760 nan 8.370 nan 0.000 0.506 31 C N 2.143 121.452 119.300 0.016 0.000 2.437 31 C HA -0.005 4.454 4.460 -0.001 0.000 0.283 31 C C 1.432 176.469 174.990 0.080 0.000 1.424 31 C CA 0.833 59.846 59.018 -0.008 0.000 1.782 31 C CB -1.142 26.455 27.740 -0.238 0.000 1.833 31 C HN 0.759 nan 8.230 nan 0.000 0.532 32 T N -3.560 111.038 114.554 0.073 0.000 3.734 32 T HA 0.208 4.557 4.350 -0.001 0.000 0.238 32 T C 0.554 175.314 174.700 0.101 0.000 1.205 32 T CA -0.120 62.039 62.100 0.098 0.000 1.606 32 T CB 0.080 69.007 68.868 0.098 0.000 0.832 32 T HN -0.000 nan 8.240 nan 0.000 0.655 33 V N 1.992 121.962 119.914 0.093 0.000 2.469 33 V HA 0.113 4.232 4.120 -0.001 0.000 0.251 33 V C 2.039 178.189 176.094 0.093 0.000 1.064 33 V CA 2.896 65.254 62.300 0.097 0.000 1.066 33 V CB -1.056 30.815 31.823 0.080 0.000 0.667 33 V HN 1.268 nan 8.190 nan 0.000 0.461 34 G N -0.223 108.618 108.800 0.069 0.000 2.611 34 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.301 34 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.301 34 G C 0.472 175.397 174.900 0.041 0.000 1.233 34 G CA 0.646 45.778 45.100 0.053 0.000 0.993 34 G HN 0.510 nan 8.290 nan 0.000 0.553 35 E N 1.828 122.059 120.200 0.052 0.000 2.511 35 E HA 0.343 4.692 4.350 -0.001 0.000 0.196 35 E C 1.775 178.390 176.600 0.025 0.000 1.066 35 E CA 0.850 57.261 56.400 0.019 0.000 0.871 35 E CB -0.173 29.546 29.700 0.031 0.000 0.863 35 E HN 1.861 nan 8.360 nan 0.000 0.520 36 G N 0.350 109.180 108.800 0.050 0.000 2.157 36 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.239 36 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.239 36 G C 0.914 175.834 174.900 0.034 0.000 0.982 36 G CA 0.028 45.158 45.100 0.049 0.000 0.650 36 G HN 0.474 nan 8.290 nan 0.000 0.527 37 G N -0.017 108.780 108.800 -0.005 0.000 2.514 37 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 37 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 37 G C 1.311 176.144 174.900 -0.112 0.000 1.198 37 G CA 1.664 46.697 45.100 -0.111 0.000 0.780 37 G HN 0.587 nan 8.290 nan 0.000 0.565 38 H N 0.366 119.448 119.070 0.020 0.000 2.353 38 H HA 0.011 4.566 4.556 -0.001 0.000 0.300 38 H C 3.078 178.406 175.328 0.001 0.000 1.090 38 H CA 1.385 57.441 56.048 0.013 0.000 1.327 38 H CB -0.368 29.413 29.762 0.033 0.000 1.383 38 H HN 0.285 nan 8.280 nan 0.000 0.508 39 S N 0.342 116.120 115.700 0.130 0.000 2.368 39 S HA -0.163 4.307 4.470 -0.001 0.000 0.225 39 S C 2.215 176.812 174.600 -0.005 0.000 1.030 39 S CA 1.167 59.401 58.200 0.056 0.000 0.999 39 S CB 0.018 63.253 63.200 0.058 0.000 0.844 39 S HN 0.449 nan 8.310 nan 0.000 0.459 40 R N 1.301 121.814 120.500 0.022 0.000 2.091 40 R HA -0.093 4.247 4.340 -0.001 0.000 0.238 40 R C 2.280 178.564 176.300 -0.026 0.000 1.136 40 R CA 1.495 57.614 56.100 0.031 0.000 0.959 40 R CB -0.554 29.811 30.300 0.107 0.000 0.856 40 R HN 0.350 nan 8.270 nan 0.000 0.437 41 A N 1.190 124.011 122.820 0.003 0.000 1.902 41 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 41 A C 2.194 179.774 177.584 -0.006 0.000 1.181 41 A CA 1.525 53.569 52.037 0.012 0.000 0.623 41 A CB -0.482 18.533 19.000 0.025 0.000 0.818 41 A HN 0.403 nan 8.150 nan 0.000 0.443 42 I N -0.462 120.092 120.570 -0.027 0.000 2.179 42 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 42 I C 2.295 178.352 176.117 -0.101 0.000 1.088 42 I CA 1.154 62.433 61.300 -0.035 0.000 1.357 42 I CB -0.306 37.678 38.000 -0.027 0.000 1.051 42 I HN 0.276 nan 8.210 nan 0.000 0.409 43 L N 0.143 121.197 121.223 -0.282 0.000 2.141 43 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 43 L C 2.409 178.913 176.870 -0.610 0.000 1.094 43 L CA 1.323 55.802 54.840 -0.601 0.000 0.763 43 L CB -0.555 40.799 42.059 -1.174 0.000 0.908 43 L HN 0.254 nan 8.230 nan 0.000 0.437 44 E N -1.151 118.831 120.200 -0.364 0.000 2.107 44 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 44 E C 2.037 178.646 176.600 0.014 0.000 0.982 44 E CA 0.746 57.120 56.400 -0.042 0.000 0.809 44 E CB -0.128 29.631 29.700 0.097 0.000 0.756 44 E HN 0.502 nan 8.360 nan 0.000 0.459 45 H N -0.256 118.770 119.070 -0.074 0.000 2.436 45 H HA 0.007 4.562 4.556 -0.001 0.000 0.294 45 H C -0.024 175.276 175.328 -0.045 0.000 1.048 45 H CA 0.768 56.791 56.048 -0.042 0.000 1.353 45 H CB 0.344 30.085 29.762 -0.035 0.000 1.414 45 H HN 0.129 nan 8.280 nan 0.000 0.536 46 C N 4.097 123.398 119.300 0.002 0.000 2.386 46 C HA 0.335 4.795 4.460 -0.001 0.000 0.318 46 C C -1.399 173.558 174.990 -0.055 0.000 1.128 46 C CA -1.739 57.263 59.018 -0.027 0.000 1.438 46 C CB 0.696 28.473 27.740 0.062 0.000 1.987 46 C HN 0.282 nan 8.230 nan 0.000 0.426 47 P HA 0.065 nan 4.420 nan 0.000 0.226 47 P C 1.150 178.450 177.300 -0.001 0.000 1.153 47 P CA 1.385 64.479 63.100 -0.011 0.000 0.777 47 P CB 0.161 31.866 31.700 0.008 0.000 0.794 48 G N -1.306 107.490 108.800 -0.008 0.000 3.126 48 G HA2 0.050 4.009 3.960 -0.001 0.000 0.224 48 G HA3 0.050 4.009 3.960 -0.001 0.000 0.224 48 G C 0.425 175.326 174.900 0.002 0.000 1.142 48 G CA -0.040 45.062 45.100 0.002 0.000 0.759 48 G HN 0.248 nan 8.290 nan 0.000 0.550 49 C N 0.163 119.458 119.300 -0.008 0.000 2.649 49 C HA 0.635 5.094 4.460 -0.001 0.000 0.377 49 C C 0.718 175.706 174.990 -0.003 0.000 1.321 49 C CA -0.556 58.459 59.018 -0.006 0.000 2.368 49 C CB 0.668 28.402 27.740 -0.010 0.000 2.597 49 C HN 0.482 nan 8.230 nan 0.000 0.678 50 R N 1.251 121.757 120.500 0.010 0.000 2.621 50 R HA 0.771 5.111 4.340 -0.001 0.000 0.292 50 R C -1.599 174.720 176.300 0.031 0.000 0.969 50 R CA -0.435 55.680 56.100 0.025 0.000 0.887 50 R CB 0.793 31.115 30.300 0.037 0.000 1.180 50 R HN 0.780 nan 8.270 nan 0.000 0.450 51 I N 4.968 125.564 120.570 0.042 0.000 2.509 51 I HA 0.375 4.545 4.170 -0.001 0.000 0.293 51 I C -0.456 175.724 176.117 0.105 0.000 1.020 51 I CA -1.124 60.210 61.300 0.057 0.000 1.088 51 I CB 2.147 40.169 38.000 0.036 0.000 1.267 51 I HN 0.484 nan 8.210 nan 0.000 0.430 52 I N 4.780 125.427 120.570 0.128 0.000 2.354 52 I HA 0.376 4.545 4.170 -0.001 0.000 0.286 52 I C 0.477 176.712 176.117 0.197 0.000 1.007 52 I CA -0.131 61.301 61.300 0.221 0.000 1.167 52 I CB 1.097 39.193 38.000 0.161 0.000 1.320 52 I HN 0.597 nan 8.210 nan 0.000 0.458 53 G N 7.689 116.620 108.800 0.218 0.000 2.416 53 G HA2 0.768 4.727 3.960 -0.001 0.000 0.324 53 G HA3 0.768 4.727 3.960 -0.001 0.000 0.324 53 G C -0.586 174.434 174.900 0.199 0.000 1.194 53 G CA -0.435 44.759 45.100 0.156 0.000 0.922 53 G HN 0.610 nan 8.290 nan 0.000 0.467 54 I N -0.880 119.784 120.570 0.158 0.000 2.934 54 I HA 0.821 4.991 4.170 -0.001 0.000 0.306 54 I C -1.668 174.508 176.117 0.099 0.000 1.110 54 I CA -1.055 60.339 61.300 0.157 0.000 1.019 54 I CB 3.032 41.123 38.000 0.152 0.000 1.227 54 I HN 0.346 nan 8.210 nan 0.000 0.434 55 D N 1.976 122.422 120.400 0.077 0.000 2.653 55 D HA 0.260 4.899 4.640 -0.001 0.000 0.258 55 D C -0.015 176.299 176.300 0.022 0.000 1.252 55 D CA -0.355 53.671 54.000 0.044 0.000 0.777 55 D CB 3.007 43.831 40.800 0.041 0.000 1.339 55 D HN 0.542 nan 8.370 nan 0.000 0.422 56 V N -1.218 118.693 119.914 -0.005 0.000 3.650 56 V HA 0.286 4.405 4.120 -0.001 0.000 0.271 56 V C 0.405 176.505 176.094 0.011 0.000 1.281 56 V CA 0.307 62.599 62.300 -0.013 0.000 1.120 56 V CB 0.187 31.980 31.823 -0.050 0.000 0.856 56 V HN 0.323 nan 8.190 nan 0.000 0.443 57 D N 0.858 121.271 120.400 0.022 0.000 2.428 57 D HA 0.288 4.927 4.640 -0.001 0.000 0.221 57 D C 1.309 177.632 176.300 0.039 0.000 1.123 57 D CA 0.581 54.607 54.000 0.042 0.000 0.869 57 D CB 1.589 42.422 40.800 0.056 0.000 1.032 57 D HN 0.134 nan 8.370 nan 0.000 0.506 58 S N 3.125 118.846 115.700 0.035 0.000 2.419 58 S HA -0.156 4.313 4.470 -0.001 0.000 0.235 58 S C 1.513 176.127 174.600 0.023 0.000 1.019 58 S CA 1.048 59.263 58.200 0.024 0.000 0.982 58 S CB 0.043 63.256 63.200 0.021 0.000 0.789 58 S HN 0.450 nan 8.310 nan 0.000 0.490 59 E N 0.487 120.717 120.200 0.051 0.000 2.106 59 E HA -0.031 4.319 4.350 -0.001 0.000 0.192 59 E C 2.137 178.739 176.600 0.004 0.000 0.984 59 E CA 0.728 57.163 56.400 0.060 0.000 0.806 59 E CB -0.768 29.026 29.700 0.157 0.000 0.750 59 E HN 0.431 nan 8.360 nan 0.000 0.458 60 V N 0.786 120.717 119.914 0.028 0.000 2.719 60 V HA -0.106 4.013 4.120 -0.001 0.000 0.252 60 V C 2.184 178.253 176.094 -0.043 0.000 1.065 60 V CA 0.715 63.001 62.300 -0.023 0.000 1.086 60 V CB -0.171 31.672 31.823 0.034 0.000 0.700 60 V HN 0.171 nan 8.190 nan 0.000 0.467 61 L N -0.522 120.690 121.223 -0.020 0.000 2.141 61 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 61 L C 2.716 179.558 176.870 -0.048 0.000 1.094 61 L CA 1.530 56.355 54.840 -0.026 0.000 0.763 61 L CB -0.522 41.527 42.059 -0.017 0.000 0.908 61 L HN 0.254 nan 8.230 nan 0.000 0.437 62 R N 0.039 120.506 120.500 -0.055 0.000 2.081 62 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 62 R C 2.257 178.505 176.300 -0.087 0.000 1.131 62 R CA 1.335 57.396 56.100 -0.065 0.000 0.960 62 R CB -0.352 29.910 30.300 -0.063 0.000 0.856 62 R HN 0.327 nan 8.270 nan 0.000 0.436 63 I N 0.493 120.986 120.570 -0.128 0.000 2.202 63 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 63 I C 2.620 178.685 176.117 -0.086 0.000 1.091 63 I CA 1.220 62.431 61.300 -0.150 0.000 1.368 63 I CB -0.442 37.407 38.000 -0.251 0.000 1.058 63 I HN 0.187 nan 8.210 nan 0.000 0.410 64 A N 0.354 123.138 122.820 -0.060 0.000 1.933 64 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 64 A C 2.282 179.853 177.584 -0.021 0.000 1.175 64 A CA 2.024 54.046 52.037 -0.025 0.000 0.628 64 A CB -0.666 18.329 19.000 -0.008 0.000 0.814 64 A HN 0.497 nan 8.150 nan 0.000 0.444 65 E N -0.556 119.622 120.200 -0.038 0.000 2.110 65 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 65 E C 1.946 178.527 176.600 -0.031 0.000 0.988 65 E CA 1.503 57.881 56.400 -0.038 0.000 0.804 65 E CB -0.065 29.604 29.700 -0.053 0.000 0.745 65 E HN 0.653 nan 8.360 nan 0.000 0.458 66 E N 0.579 120.755 120.200 -0.040 0.000 2.076 66 E HA -0.142 4.207 4.350 -0.001 0.000 0.190 66 E C 1.788 178.370 176.600 -0.031 0.000 0.979 66 E CA 1.243 57.619 56.400 -0.040 0.000 0.807 66 E CB -0.001 29.669 29.700 -0.050 0.000 0.761 66 E HN -0.024 nan 8.360 nan 0.000 0.454 67 K N -0.153 120.233 120.400 -0.024 0.000 2.152 67 K HA 0.013 4.332 4.320 -0.001 0.000 0.206 67 K C 1.515 178.132 176.600 0.028 0.000 1.048 67 K CA 1.075 57.359 56.287 -0.006 0.000 0.933 67 K CB -0.082 32.417 32.500 -0.002 0.000 0.721 67 K HN 0.207 nan 8.250 nan 0.000 0.447 68 L N 0.168 121.419 121.223 0.047 0.000 2.611 68 L HA 0.094 4.434 4.340 -0.001 0.000 0.229 68 L C 1.616 178.526 176.870 0.067 0.000 1.137 68 L CA -0.052 54.860 54.840 0.121 0.000 0.901 68 L CB -0.072 42.064 42.059 0.127 0.000 1.098 68 L HN 0.071 nan 8.230 nan 0.000 0.456 69 K N 1.404 121.796 120.400 -0.013 0.000 2.071 69 K HA -0.281 4.039 4.320 -0.001 0.000 0.217 69 K C 1.844 178.383 176.600 -0.101 0.000 1.054 69 K CA 2.533 58.789 56.287 -0.051 0.000 0.937 69 K CB -0.115 32.344 32.500 -0.068 0.000 0.719 69 K HN 0.570 nan 8.250 nan 0.000 0.454 70 E N -0.608 119.455 120.200 -0.228 0.000 2.401 70 E HA -0.160 4.190 4.350 -0.001 0.000 0.199 70 E C 0.876 177.199 176.600 -0.461 0.000 1.023 70 E CA 0.987 57.147 56.400 -0.400 0.000 0.859 70 E CB -0.124 29.213 29.700 -0.605 0.000 0.780 70 E HN 0.371 nan 8.360 nan 0.000 0.523 71 F N 1.227 121.174 119.950 -0.005 0.000 2.698 71 F HA 0.187 4.714 4.527 -0.001 0.000 0.304 71 F C 1.977 177.776 175.800 -0.002 0.000 1.108 71 F CA -0.187 57.814 58.000 0.001 0.000 1.263 71 F CB 0.786 39.790 39.000 0.007 0.000 1.013 71 F HN 0.041 nan 8.300 nan 0.000 0.532 72 S N -0.633 115.132 115.700 0.109 0.000 2.440 72 S HA -0.227 4.243 4.470 -0.001 0.000 0.240 72 S C 1.413 176.050 174.600 0.061 0.000 1.014 72 S CA 1.729 59.968 58.200 0.064 0.000 0.980 72 S CB -0.265 62.944 63.200 0.015 0.000 0.775 72 S HN 0.293 nan 8.310 nan 0.000 0.499 73 D N 1.237 121.681 120.400 0.073 0.000 2.347 73 D HA 0.096 4.735 4.640 -0.001 0.000 0.215 73 D C 1.834 178.177 176.300 0.073 0.000 0.976 73 D CA 0.585 54.622 54.000 0.062 0.000 0.884 73 D CB -0.052 40.781 40.800 0.055 0.000 0.915 73 D HN 0.554 nan 8.370 nan 0.000 0.526 74 R N -0.301 120.257 120.500 0.097 0.000 2.476 74 R HA 0.225 4.564 4.340 -0.001 0.000 0.276 74 R C -0.012 176.328 176.300 0.067 0.000 0.941 74 R CA -0.035 56.112 56.100 0.077 0.000 1.088 74 R CB 2.076 32.419 30.300 0.071 0.000 1.216 74 R HN -0.083 nan 8.270 nan 0.000 0.533 75 V N 0.361 120.321 119.914 0.076 0.000 2.709 75 V HA 0.541 4.661 4.120 -0.001 0.000 0.308 75 V C -1.286 174.829 176.094 0.034 0.000 1.062 75 V CA -0.451 61.886 62.300 0.062 0.000 0.901 75 V CB 2.309 34.168 31.823 0.061 0.000 1.003 75 V HN 0.016 nan 8.190 nan 0.000 0.425 76 S N 6.261 121.980 115.700 0.033 0.000 2.526 76 S HA 0.779 5.248 4.470 -0.001 0.000 0.293 76 S C -1.020 173.429 174.600 -0.253 0.000 1.092 76 S CA -0.552 57.582 58.200 -0.109 0.000 0.980 76 S CB 1.649 64.862 63.200 0.023 0.000 1.048 76 S HN 0.689 nan 8.310 nan 0.000 0.483 77 L N 2.705 123.581 121.223 -0.577 0.000 2.346 77 L HA 0.733 5.072 4.340 -0.001 0.000 0.274 77 L C -1.458 174.881 176.870 -0.884 0.000 1.007 77 L CA -0.609 53.951 54.840 -0.467 0.000 0.818 77 L CB 1.204 43.134 42.059 -0.216 0.000 1.284 77 L HN 0.572 nan 8.230 nan 0.000 0.424 78 F N 0.476 120.441 119.950 0.024 0.000 2.601 78 F HA 0.374 4.900 4.527 -0.001 0.000 0.309 78 F C -0.119 175.690 175.800 0.015 0.000 1.089 78 F CA -0.883 57.129 58.000 0.021 0.000 0.940 78 F CB 1.969 40.985 39.000 0.027 0.000 1.273 78 F HN 0.269 nan 8.300 nan 0.000 0.450 79 K N 2.929 123.436 120.400 0.177 0.000 2.231 79 K HA 0.642 4.961 4.320 -0.001 0.000 0.275 79 K C -1.682 174.975 176.600 0.095 0.000 1.105 79 K CA -0.159 56.188 56.287 0.100 0.000 0.931 79 K CB 0.758 33.293 32.500 0.059 0.000 1.296 79 K HN 0.617 nan 8.250 nan 0.000 0.446 80 V N 2.186 122.146 119.914 0.077 0.000 3.077 80 V HA 0.224 4.343 4.120 -0.001 0.000 0.299 80 V C -1.091 174.993 176.094 -0.017 0.000 1.276 80 V CA -0.701 61.620 62.300 0.036 0.000 0.993 80 V CB 2.299 34.154 31.823 0.053 0.000 1.076 80 V HN 0.771 nan 8.190 nan 0.000 0.434 81 S N 3.840 119.495 115.700 -0.075 0.000 2.564 81 S HA 0.261 4.731 4.470 -0.001 0.000 0.278 81 S C 0.869 175.362 174.600 -0.178 0.000 1.333 81 S CA 0.481 58.556 58.200 -0.208 0.000 1.048 81 S CB 0.584 63.641 63.200 -0.240 0.000 0.900 81 S HN 1.082 nan 8.310 nan 0.000 0.505 82 Y N 3.494 123.686 120.300 -0.181 0.000 2.483 82 Y HA 0.077 4.627 4.550 -0.000 0.000 0.291 82 Y C 1.945 177.691 175.900 -0.256 0.000 1.143 82 Y CA 0.746 58.632 58.100 -0.357 0.000 1.289 82 Y CB -0.685 37.333 38.460 -0.737 0.000 0.983 82 Y HN 0.613 nan 8.280 nan 0.000 0.556 83 R N 0.461 120.954 120.500 -0.011 0.000 2.193 83 R HA -0.105 4.235 4.340 -0.001 0.000 0.229 83 R C 0.571 176.990 176.300 0.198 0.000 1.110 83 R CA 1.436 57.653 56.100 0.194 0.000 0.988 83 R CB -0.081 30.259 30.300 0.066 0.000 0.871 83 R HN 0.379 nan 8.270 nan 0.000 0.458 84 E N -0.615 119.656 120.200 0.119 0.000 2.499 84 E HA 0.171 4.520 4.350 -0.001 0.000 0.199 84 E C 0.874 177.561 176.600 0.145 0.000 1.016 84 E CA -0.052 56.437 56.400 0.147 0.000 0.933 84 E CB 0.854 30.608 29.700 0.091 0.000 1.050 84 E HN 0.231 nan 8.360 nan 0.000 0.462 85 A N 1.394 124.306 122.820 0.155 0.000 1.933 85 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 85 A C 1.714 179.352 177.584 0.090 0.000 1.175 85 A CA 1.856 53.965 52.037 0.120 0.000 0.628 85 A CB -0.401 18.702 19.000 0.173 0.000 0.814 85 A HN 0.370 nan 8.150 nan 0.000 0.444 86 D N -0.572 119.892 120.400 0.105 0.000 2.104 86 D HA -0.215 4.425 4.640 -0.001 0.000 0.194 86 D C 1.507 177.711 176.300 -0.161 0.000 0.994 86 D CA 1.393 55.367 54.000 -0.044 0.000 0.830 86 D CB -0.858 39.883 40.800 -0.098 0.000 0.959 86 D HN 0.406 nan 8.370 nan 0.000 0.452 87 F N 0.035 119.992 119.950 0.012 0.000 2.259 87 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 87 F C 2.287 178.058 175.800 -0.049 0.000 1.088 87 F CA 0.256 58.249 58.000 -0.013 0.000 1.358 87 F CB -0.387 38.609 39.000 -0.006 0.000 1.040 87 F HN -0.025 nan 8.300 nan 0.000 0.505 88 L N 0.145 121.414 121.223 0.077 0.000 2.012 88 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 88 L C 2.019 178.808 176.870 -0.135 0.000 1.073 88 L CA 1.868 56.661 54.840 -0.078 0.000 0.748 88 L CB -0.952 41.008 42.059 -0.165 0.000 0.891 88 L HN 0.124 nan 8.230 nan 0.000 0.431 89 L N -0.543 120.618 121.223 -0.103 0.000 2.042 89 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 89 L C 2.658 179.482 176.870 -0.077 0.000 1.076 89 L CA 1.697 56.479 54.840 -0.097 0.000 0.749 89 L CB -0.640 41.380 42.059 -0.064 0.000 0.893 89 L HN 0.294 nan 8.230 nan 0.000 0.432 90 K N -0.383 119.973 120.400 -0.074 0.000 2.057 90 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 90 K C 2.078 178.679 176.600 0.001 0.000 1.049 90 K CA 1.934 58.192 56.287 -0.048 0.000 0.931 90 K CB -0.401 32.051 32.500 -0.080 0.000 0.714 90 K HN 0.481 nan 8.250 nan 0.000 0.440 91 T N -0.508 114.056 114.554 0.016 0.000 3.007 91 T HA -0.056 4.293 4.350 -0.001 0.000 0.270 91 T C 1.627 176.321 174.700 -0.010 0.000 1.107 91 T CA 0.812 62.921 62.100 0.016 0.000 1.118 91 T CB -0.157 68.718 68.868 0.011 0.000 0.889 91 T HN 0.099 nan 8.240 nan 0.000 0.506 92 L N 0.264 121.461 121.223 -0.043 0.000 2.607 92 L HA 0.417 4.756 4.340 -0.001 0.000 0.228 92 L C 1.969 178.837 176.870 -0.004 0.000 1.123 92 L CA 0.327 55.151 54.840 -0.027 0.000 0.890 92 L CB -0.239 41.780 42.059 -0.066 0.000 1.103 92 L HN 0.558 nan 8.230 nan 0.000 0.468 93 G N 1.064 109.859 108.800 -0.008 0.000 2.132 93 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.234 93 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.234 93 G C 0.064 174.957 174.900 -0.011 0.000 0.989 93 G CA -0.217 44.881 45.100 -0.003 0.000 0.676 93 G HN 0.279 nan 8.290 nan 0.000 0.522 94 I N 0.505 121.062 120.570 -0.022 0.000 2.362 94 I HA 0.381 4.551 4.170 -0.001 0.000 0.289 94 I C 0.953 177.045 176.117 -0.041 0.000 0.994 94 I CA -0.949 60.336 61.300 -0.024 0.000 1.158 94 I CB 1.518 39.506 38.000 -0.020 0.000 1.315 94 I HN -0.085 nan 8.210 nan 0.000 0.451 95 E N 4.611 124.787 120.200 -0.039 0.000 2.251 95 E HA 0.191 4.541 4.350 -0.001 0.000 0.194 95 E C 0.006 176.575 176.600 -0.051 0.000 0.964 95 E CA 0.767 57.134 56.400 -0.055 0.000 0.868 95 E CB 0.525 30.196 29.700 -0.048 0.000 0.828 95 E HN 0.528 nan 8.360 nan 0.000 0.481 96 K N 0.071 120.451 120.400 -0.034 0.000 2.512 96 K HA 0.469 4.788 4.320 -0.001 0.000 0.263 96 K C -0.655 175.936 176.600 -0.015 0.000 0.966 96 K CA -0.692 55.578 56.287 -0.028 0.000 0.851 96 K CB 3.106 35.588 32.500 -0.031 0.000 1.395 96 K HN -0.115 nan 8.250 nan 0.000 0.440 97 V N -2.469 117.439 119.914 -0.009 0.000 3.126 97 V HA 0.466 4.585 4.120 -0.001 0.000 0.314 97 V C -0.337 175.755 176.094 -0.003 0.000 1.138 97 V CA -0.596 61.705 62.300 0.002 0.000 1.034 97 V CB 1.982 33.815 31.823 0.017 0.000 1.075 97 V HN 0.762 nan 8.190 nan 0.000 0.442 98 D N 0.854 121.255 120.400 0.001 0.000 2.367 98 D HA 0.334 4.973 4.640 -0.001 0.000 0.207 98 D C 0.650 176.949 176.300 -0.002 0.000 1.034 98 D CA 1.320 55.317 54.000 -0.004 0.000 0.861 98 D CB 1.320 42.119 40.800 -0.001 0.000 0.943 98 D HN 0.984 nan 8.370 nan 0.000 0.515 99 G N 0.505 109.309 108.800 0.007 0.000 2.759 99 G HA2 0.576 4.536 3.960 -0.001 0.000 0.297 99 G HA3 0.576 4.536 3.960 -0.001 0.000 0.297 99 G C -1.450 173.465 174.900 0.025 0.000 1.434 99 G CA -0.558 44.548 45.100 0.010 0.000 0.980 99 G HN -0.015 nan 8.290 nan 0.000 0.531 100 I N 1.371 121.959 120.570 0.031 0.000 2.499 100 I HA 0.502 4.672 4.170 -0.001 0.000 0.288 100 I C -0.708 175.435 176.117 0.043 0.000 1.048 100 I CA -0.785 60.551 61.300 0.060 0.000 1.062 100 I CB 2.135 40.197 38.000 0.103 0.000 1.238 100 I HN 0.466 nan 8.210 nan 0.000 0.426 104 L N 2.413 123.784 121.223 0.247 0.000 2.456 104 L HA 0.888 5.227 4.340 -0.001 0.000 0.257 104 L C 1.708 178.709 176.870 0.219 0.000 1.162 104 L CA 0.367 55.336 54.840 0.214 0.000 0.808 104 L CB 0.814 42.980 42.059 0.179 0.000 1.136 104 L HN 0.712 nan 8.230 nan 0.000 0.466 105 G N 0.449 109.282 108.800 0.055 0.000 2.378 105 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.198 105 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.198 105 G C -1.292 173.476 174.900 -0.221 0.000 1.223 105 G CA -0.540 44.493 45.100 -0.112 0.000 1.088 105 G HN 0.528 nan 8.290 nan 0.000 0.530 106 V N 0.749 120.455 119.914 -0.347 0.000 2.555 106 V HA 0.712 4.831 4.120 -0.001 0.000 0.302 106 V C 0.927 176.753 176.094 -0.446 0.000 1.038 106 V CA 0.043 62.078 62.300 -0.442 0.000 0.887 106 V CB 1.371 32.864 31.823 -0.550 0.000 0.991 106 V HN 1.778 nan 8.190 nan 0.000 0.434 107 S N 1.770 117.224 115.700 -0.411 0.000 2.580 107 S HA 0.106 4.575 4.470 -0.001 0.000 0.274 107 S C 1.465 175.832 174.600 -0.388 0.000 1.329 107 S CA 0.317 58.248 58.200 -0.450 0.000 1.036 107 S CB 1.269 64.326 63.200 -0.239 0.000 0.919 107 S HN 1.135 nan 8.310 nan 0.000 0.515 108 T N 0.386 114.684 114.554 -0.427 0.000 2.803 108 T HA -0.227 4.123 4.350 -0.001 0.000 0.269 108 T C 1.454 176.093 174.700 -0.102 0.000 1.052 108 T CA 1.547 63.524 62.100 -0.205 0.000 1.136 108 T CB -0.919 67.912 68.868 -0.062 0.000 0.864 108 T HN 0.797 nan 8.240 nan 0.000 0.467 109 Y N 2.002 122.222 120.300 -0.133 0.000 2.242 109 Y HA -0.003 4.547 4.550 -0.001 0.000 0.291 109 Y C 2.626 178.484 175.900 -0.071 0.000 1.137 109 Y CA 1.255 59.310 58.100 -0.074 0.000 1.181 109 Y CB -0.413 38.019 38.460 -0.046 0.000 0.989 109 Y HN 0.272 nan 8.280 nan 0.000 0.527 110 Q N -0.168 119.529 119.800 -0.172 0.000 2.119 110 Q HA -0.155 4.184 4.340 -0.001 0.000 0.201 110 Q C 2.278 178.187 176.000 -0.152 0.000 0.972 110 Q CA 1.773 57.450 55.803 -0.209 0.000 0.847 110 Q CB -0.152 28.358 28.738 -0.379 0.000 0.903 110 Q HN 0.504 nan 8.270 nan 0.000 0.433 111 L N 0.246 121.338 121.223 -0.219 0.000 2.044 111 L HA -0.172 4.167 4.340 -0.001 0.000 0.205 111 L C 2.035 178.815 176.870 -0.150 0.000 1.075 111 L CA 1.339 56.089 54.840 -0.151 0.000 0.747 111 L CB -0.068 41.862 42.059 -0.215 0.000 0.903 111 L HN 0.088 nan 8.230 nan 0.000 0.435 112 K N -1.291 118.993 120.400 -0.192 0.000 2.348 112 K HA 0.139 4.458 4.320 -0.001 0.000 0.194 112 K C 1.559 178.026 176.600 -0.221 0.000 1.052 112 K CA 0.639 56.820 56.287 -0.177 0.000 1.004 112 K CB 0.507 32.932 32.500 -0.125 0.000 0.873 112 K HN 0.278 nan 8.250 nan 0.000 0.523 113 G N 0.495 109.041 108.800 -0.423 0.000 3.104 113 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.237 113 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.237 113 G C 0.761 175.332 174.900 -0.548 0.000 1.035 113 G CA -0.198 44.594 45.100 -0.514 0.000 0.844 113 G HN 0.089 nan 8.290 nan 0.000 0.531 114 E N 0.343 120.247 120.200 -0.493 0.000 2.447 114 E HA 0.020 4.370 4.350 -0.001 0.000 0.195 114 E C 0.796 177.332 176.600 -0.106 0.000 1.028 114 E CA -0.120 56.136 56.400 -0.239 0.000 0.876 114 E CB 0.142 29.778 29.700 -0.107 0.000 0.885 114 E HN 0.264 nan 8.360 nan 0.000 0.500 115 N N 1.166 119.801 118.700 -0.109 0.000 2.740 115 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 115 N C -0.202 175.250 175.510 -0.096 0.000 1.062 115 N CA 0.489 53.489 53.050 -0.083 0.000 0.704 115 N CB -0.742 37.707 38.487 -0.063 0.000 0.968 115 N HN 0.150 nan 8.380 nan 0.000 0.547 116 R N -0.330 120.090 120.500 -0.133 0.000 2.432 116 R HA 0.298 4.638 4.340 -0.001 0.000 0.260 116 R C 1.384 177.465 176.300 -0.366 0.000 0.935 116 R CA 0.408 56.348 56.100 -0.267 0.000 1.080 116 R CB 0.144 30.214 30.300 -0.384 0.000 1.155 116 R HN 0.352 nan 8.270 nan 0.000 0.531 117 G N 0.938 109.618 108.800 -0.199 0.000 2.160 117 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.251 117 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.251 117 G C 0.421 175.302 174.900 -0.032 0.000 1.008 117 G CA 0.006 45.048 45.100 -0.096 0.000 0.724 117 G HN 0.294 nan 8.290 nan 0.000 0.514 118 F N 0.572 120.537 119.950 0.024 0.000 2.293 118 F HA 0.173 4.700 4.527 0.000 0.000 0.300 118 F C 2.141 177.949 175.800 0.014 0.000 1.086 118 F CA 1.657 59.681 58.000 0.039 0.000 1.375 118 F CB -0.107 38.858 39.000 -0.059 0.000 1.045 118 F HN 0.261 nan 8.300 nan 0.000 0.516 119 T N -0.581 113.983 114.554 0.017 0.000 2.928 119 T HA 0.308 4.658 4.350 -0.001 0.000 0.284 119 T C 0.398 174.770 174.700 -0.547 0.000 1.008 119 T CA -0.643 61.213 62.100 -0.406 0.000 1.057 119 T CB 0.952 69.558 68.868 -0.436 0.000 1.018 119 T HN 0.092 nan 8.240 nan 0.000 0.493 120 F N 0.886 120.391 119.950 -0.743 0.000 2.664 120 F HA 0.525 5.051 4.527 -0.001 0.000 0.303 120 F C 1.459 176.945 175.800 -0.524 0.000 1.092 120 F CA -0.528 56.928 58.000 -0.906 0.000 1.305 120 F CB -0.459 37.636 39.000 -1.508 0.000 1.054 120 F HN 0.571 nan 8.300 nan 0.000 0.565 121 E N 1.593 121.482 120.200 -0.518 0.000 2.299 121 E HA 0.038 4.387 4.350 -0.001 0.000 0.193 121 E C 0.596 177.115 176.600 -0.134 0.000 0.998 121 E CA 0.282 56.523 56.400 -0.265 0.000 0.851 121 E CB 0.219 29.723 29.700 -0.327 0.000 0.795 121 E HN 0.543 nan 8.360 nan 0.000 0.492 122 R N 0.575 120.998 120.500 -0.128 0.000 2.836 122 R HA 0.373 4.713 4.340 -0.001 0.000 0.269 122 R C -0.827 175.453 176.300 -0.034 0.000 1.010 122 R CA -0.799 55.261 56.100 -0.065 0.000 0.930 122 R CB 0.981 31.238 30.300 -0.071 0.000 1.218 122 R HN -0.200 nan 8.270 nan 0.000 0.473 123 E N 1.505 121.698 120.200 -0.012 0.000 2.265 123 E HA 0.060 4.410 4.350 -0.001 0.000 0.272 123 E C -0.958 175.637 176.600 -0.007 0.000 1.067 123 E CA 0.211 56.615 56.400 0.006 0.000 0.900 123 E CB 0.629 30.334 29.700 0.010 0.000 1.017 123 E HN 0.500 nan 8.360 nan 0.000 0.431 124 E N 4.622 124.822 120.200 -0.000 0.000 2.429 124 E HA 0.379 4.729 4.350 -0.001 0.000 0.276 124 E C -2.544 174.044 176.600 -0.020 0.000 0.953 124 E CA -2.321 54.067 56.400 -0.020 0.000 0.787 124 E CB 2.003 31.680 29.700 -0.038 0.000 1.307 124 E HN 0.421 nan 8.360 nan 0.000 0.458 125 P HA 0.067 nan 4.420 nan 0.000 0.272 125 P C -0.345 176.911 177.300 -0.073 0.000 1.223 125 P CA -0.033 63.037 63.100 -0.049 0.000 0.784 125 P CB 0.659 32.325 31.700 -0.056 0.000 0.923 126 L N 2.220 123.398 121.223 -0.074 0.000 2.387 126 L HA 0.213 4.552 4.340 -0.001 0.000 0.267 126 L C 1.035 177.827 176.870 -0.130 0.000 1.197 126 L CA 0.157 54.932 54.840 -0.107 0.000 1.070 126 L CB -0.614 41.385 42.059 -0.100 0.000 1.349 126 L HN 0.360 nan 8.230 nan 0.000 0.422 132 L N 1.943 123.182 121.223 0.027 0.000 2.549 132 L HA -0.049 4.291 4.340 -0.001 0.000 0.230 132 L C 1.751 178.623 176.870 0.004 0.000 1.162 132 L CA 0.749 55.597 54.840 0.013 0.000 0.834 132 L CB 0.035 42.104 42.059 0.017 0.000 0.947 132 L HN 0.383 nan 8.230 nan 0.000 0.452 133 E N -0.077 120.126 120.200 0.004 0.000 2.435 133 E HA 0.003 4.353 4.350 -0.001 0.000 0.195 133 E C 1.132 177.728 176.600 -0.006 0.000 1.029 133 E CA 0.224 56.623 56.400 -0.001 0.000 0.865 133 E CB 0.132 29.832 29.700 0.000 0.000 0.833 133 E HN 0.480 nan 8.360 nan 0.000 0.510 134 S N 0.780 116.475 115.700 -0.009 0.000 2.593 134 S HA 0.141 4.611 4.470 -0.001 0.000 0.269 134 S C 1.017 175.609 174.600 -0.013 0.000 1.334 134 S CA -0.546 57.645 58.200 -0.015 0.000 1.015 134 S CB 1.550 64.737 63.200 -0.021 0.000 0.912 134 S HN -0.117 nan 8.310 nan 0.000 0.541 135 E N 0.525 120.717 120.200 -0.013 0.000 2.122 135 E HA 0.091 4.440 4.350 -0.001 0.000 0.190 135 E C 0.341 176.938 176.600 -0.005 0.000 0.977 135 E CA 0.488 56.883 56.400 -0.009 0.000 0.820 135 E CB -0.346 29.350 29.700 -0.006 0.000 0.770 135 E HN 0.522 nan 8.360 nan 0.000 0.462 136 V N 3.419 123.331 119.914 -0.004 0.000 2.508 136 V HA 0.096 4.216 4.120 -0.001 0.000 0.281 136 V C 0.635 176.734 176.094 0.007 0.000 1.041 136 V CA -0.051 62.256 62.300 0.012 0.000 1.016 136 V CB 0.775 32.613 31.823 0.024 0.000 0.984 136 V HN 0.218 nan 8.190 nan 0.000 0.478 137 T N 1.975 116.532 114.554 0.006 0.000 2.950 137 T HA 0.661 5.010 4.350 -0.001 0.000 0.288 137 T C 1.138 175.833 174.700 -0.009 0.000 1.035 137 T CA -0.101 61.987 62.100 -0.019 0.000 1.028 137 T CB 1.979 70.825 68.868 -0.037 0.000 1.109 137 T HN 0.644 nan 8.240 nan 0.000 0.514 138 A N 0.258 123.051 122.820 -0.046 0.000 1.933 138 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 138 A C 2.358 179.906 177.584 -0.060 0.000 1.175 138 A CA 1.879 53.883 52.037 -0.054 0.000 0.628 138 A CB -1.134 17.794 19.000 -0.120 0.000 0.814 138 A HN 0.972 nan 8.150 nan 0.000 0.444 139 Q N -0.294 119.469 119.800 -0.062 0.000 2.061 139 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 139 Q C 2.199 178.179 176.000 -0.033 0.000 0.984 139 Q CA 2.142 57.913 55.803 -0.052 0.000 0.846 139 Q CB -0.182 28.528 28.738 -0.046 0.000 0.902 139 Q HN 0.697 nan 8.270 nan 0.000 0.421 140 K N -0.439 119.951 120.400 -0.018 0.000 2.057 140 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 140 K C 1.966 178.567 176.600 0.001 0.000 1.049 140 K CA 1.428 57.713 56.287 -0.003 0.000 0.931 140 K CB -0.018 32.488 32.500 0.011 0.000 0.714 140 K HN 0.110 nan 8.250 nan 0.000 0.440 141 V N 1.665 121.586 119.914 0.012 0.000 2.261 141 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 141 V C 2.317 178.376 176.094 -0.059 0.000 1.047 141 V CA 1.760 64.057 62.300 -0.005 0.000 1.015 141 V CB -0.358 31.482 31.823 0.028 0.000 0.642 141 V HN 0.328 nan 8.190 nan 0.000 0.446 142 L N 0.218 121.404 121.223 -0.062 0.000 2.083 142 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 142 L C 2.201 179.039 176.870 -0.052 0.000 1.083 142 L CA 1.367 56.164 54.840 -0.071 0.000 0.752 142 L CB -0.552 41.457 42.059 -0.083 0.000 0.899 142 L HN 0.384 nan 8.230 nan 0.000 0.433 143 N N -0.631 118.046 118.700 -0.039 0.000 2.415 143 N HA -0.056 4.683 4.740 -0.001 0.000 0.176 143 N C 1.278 176.774 175.510 -0.024 0.000 1.042 143 N CA 0.739 53.772 53.050 -0.029 0.000 0.902 143 N CB 0.342 38.816 38.487 -0.023 0.000 0.986 143 N HN 0.460 nan 8.380 nan 0.000 0.447 144 E N -0.472 119.714 120.200 -0.023 0.000 2.453 144 E HA 0.201 4.551 4.350 -0.001 0.000 0.211 144 E C 0.108 176.695 176.600 -0.022 0.000 0.897 144 E CA -0.201 56.189 56.400 -0.017 0.000 1.063 144 E CB 1.045 30.742 29.700 -0.005 0.000 1.080 144 E HN 0.115 nan 8.360 nan 0.000 0.512 145 L N 3.094 124.293 121.223 -0.040 0.000 2.461 145 L HA 0.171 4.511 4.340 -0.001 0.000 0.272 145 L C -2.096 174.743 176.870 -0.051 0.000 1.197 145 L CA -1.720 53.087 54.840 -0.055 0.000 0.836 145 L CB 0.010 41.997 42.059 -0.121 0.000 1.105 145 L HN -0.212 nan 8.230 nan 0.000 0.477 146 P HA -0.021 nan 4.420 nan 0.000 0.269 146 P C 0.377 177.649 177.300 -0.048 0.000 1.209 146 P CA -0.040 63.039 63.100 -0.036 0.000 0.776 146 P CB 0.582 32.265 31.700 -0.029 0.000 0.876 147 E N 1.937 122.115 120.200 -0.038 0.000 2.118 147 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 147 E C 1.211 177.786 176.600 -0.042 0.000 0.992 147 E CA 1.232 57.610 56.400 -0.037 0.000 0.804 147 E CB 0.059 29.744 29.700 -0.025 0.000 0.741 147 E HN 0.381 nan 8.360 nan 0.000 0.458 148 E N 0.317 120.492 120.200 -0.041 0.000 2.150 148 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 148 E C 1.827 178.393 176.600 -0.057 0.000 0.985 148 E CA 0.867 57.239 56.400 -0.045 0.000 0.814 148 E CB -0.084 29.591 29.700 -0.041 0.000 0.752 148 E HN 0.457 nan 8.360 nan 0.000 0.466 149 E N 0.536 120.696 120.200 -0.066 0.000 2.107 149 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 149 E C 2.243 178.766 176.600 -0.129 0.000 0.982 149 E CA 0.277 56.623 56.400 -0.090 0.000 0.809 149 E CB 0.048 29.693 29.700 -0.092 0.000 0.756 149 E HN 0.142 nan 8.360 nan 0.000 0.459 150 L N 0.477 121.627 121.223 -0.121 0.000 2.046 150 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 150 L C 2.650 179.481 176.870 -0.065 0.000 1.077 150 L CA 1.128 55.896 54.840 -0.120 0.000 0.747 150 L CB -0.487 41.518 42.059 -0.089 0.000 0.896 150 L HN 0.236 nan 8.230 nan 0.000 0.432 151 A N -0.131 122.666 122.820 -0.039 0.000 1.902 151 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 151 A C 2.469 180.065 177.584 0.020 0.000 1.181 151 A CA 1.626 53.663 52.037 -0.000 0.000 0.623 151 A CB -0.584 18.406 19.000 -0.016 0.000 0.818 151 A HN 0.298 nan 8.150 nan 0.000 0.443 152 R N 0.170 120.653 120.500 -0.028 0.000 2.081 152 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 152 R C 1.922 178.204 176.300 -0.030 0.000 1.131 152 R CA 1.919 58.008 56.100 -0.018 0.000 0.960 152 R CB -0.604 29.659 30.300 -0.063 0.000 0.856 152 R HN 0.573 nan 8.270 nan 0.000 0.436 153 I N 0.607 121.106 120.570 -0.119 0.000 2.226 153 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 153 I C 2.366 178.461 176.117 -0.038 0.000 1.100 153 I CA 1.225 62.405 61.300 -0.199 0.000 1.374 153 I CB -0.173 37.708 38.000 -0.197 0.000 1.057 153 I HN 0.134 nan 8.210 nan 0.000 0.413 154 I N -0.239 120.352 120.570 0.036 0.000 2.315 154 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 154 I C 2.416 178.614 176.117 0.136 0.000 1.117 154 I CA 1.350 62.709 61.300 0.099 0.000 1.404 154 I CB -0.279 37.777 38.000 0.094 0.000 1.071 154 I HN 0.179 nan 8.210 nan 0.000 0.419 155 F N 1.539 121.499 119.950 0.016 0.000 2.128 155 F HA -0.179 4.348 4.527 -0.001 0.000 0.295 155 F C 2.494 178.323 175.800 0.049 0.000 1.100 155 F CA 1.804 59.823 58.000 0.031 0.000 1.260 155 F CB -0.133 38.866 39.000 -0.001 0.000 1.009 155 F HN -0.018 nan 8.300 nan 0.000 0.476 156 E N -1.044 119.215 120.200 0.098 0.000 2.033 156 E HA -0.189 4.160 4.350 -0.001 0.000 0.189 156 E C 2.027 178.739 176.600 0.188 0.000 0.979 156 E CA 1.282 57.701 56.400 0.032 0.000 0.802 156 E CB -0.289 29.390 29.700 -0.036 0.000 0.763 156 E HN 0.456 nan 8.360 nan 0.000 0.449 157 Y N -0.804 119.560 120.300 0.108 0.000 2.448 157 Y HA 0.227 4.776 4.550 -0.002 0.000 0.289 157 Y C 2.202 178.163 175.900 0.102 0.000 1.114 157 Y CA 0.857 59.013 58.100 0.093 0.000 1.235 157 Y CB -0.436 38.063 38.460 0.064 0.000 1.045 157 Y HN 0.136 nan 8.280 nan 0.000 0.554 158 G N -0.787 108.161 108.800 0.248 0.000 2.744 158 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.211 158 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.211 158 G C 0.392 175.386 174.900 0.156 0.000 1.146 158 G CA 0.218 45.437 45.100 0.197 0.000 0.787 158 G HN 0.353 nan 8.290 nan 0.000 0.534 159 E N 0.054 120.285 120.200 0.053 0.000 2.637 159 E HA -0.135 4.215 4.350 -0.001 0.000 0.265 159 E C -0.676 175.882 176.600 -0.070 0.000 1.073 159 E CA 0.355 56.698 56.400 -0.095 0.000 0.778 159 E CB -0.788 28.897 29.700 -0.024 0.000 1.362 159 E HN 0.401 nan 8.360 nan 0.000 0.413 160 E N 0.754 120.944 120.200 -0.016 0.000 1.861 160 E HA 0.071 4.420 4.350 -0.001 0.000 0.263 160 E C 0.605 177.260 176.600 0.092 0.000 1.137 160 E CA 0.010 56.466 56.400 0.093 0.000 0.944 160 E CB 0.576 30.377 29.700 0.168 0.000 1.092 160 E HN 0.254 nan 8.360 nan 0.000 0.420 161 K N 1.029 121.450 120.400 0.035 0.000 2.486 161 K HA -0.037 4.283 4.320 -0.001 0.000 0.194 161 K C 1.751 178.456 176.600 0.176 0.000 1.033 161 K CA 0.552 56.908 56.287 0.115 0.000 1.004 161 K CB 0.583 33.100 32.500 0.028 0.000 0.798 161 K HN 0.111 nan 8.250 nan 0.000 0.495 162 R N -0.717 119.828 120.500 0.075 0.000 2.320 162 R HA 0.132 4.471 4.340 -0.001 0.000 0.193 162 R C 0.638 176.752 176.300 -0.311 0.000 0.885 162 R CA 0.142 56.145 56.100 -0.162 0.000 1.085 162 R CB 0.430 30.525 30.300 -0.342 0.000 1.253 162 R HN 0.017 nan 8.270 nan 0.000 0.636 163 F N 0.770 120.770 119.950 0.083 0.000 2.664 163 F HA 0.404 4.930 4.527 -0.001 0.000 0.303 163 F C 1.715 177.558 175.800 0.072 0.000 1.092 163 F CA 0.203 58.239 58.000 0.060 0.000 1.305 163 F CB 0.686 39.705 39.000 0.032 0.000 1.054 163 F HN 0.121 nan 8.300 nan 0.000 0.565 164 A N 0.911 123.866 122.820 0.225 0.000 1.892 164 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 164 A C 2.415 180.074 177.584 0.124 0.000 1.188 164 A CA 1.663 53.814 52.037 0.191 0.000 0.631 164 A CB -0.462 18.692 19.000 0.257 0.000 0.822 164 A HN 0.336 nan 8.150 nan 0.000 0.447 165 R N -1.265 119.285 120.500 0.084 0.000 2.096 165 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 165 R C 2.515 178.851 176.300 0.060 0.000 1.127 165 R CA 1.473 57.599 56.100 0.043 0.000 0.968 165 R CB -0.289 30.014 30.300 0.005 0.000 0.861 165 R HN 0.559 nan 8.270 nan 0.000 0.440 166 R N 0.926 121.487 120.500 0.101 0.000 2.090 166 R HA -0.035 4.304 4.340 -0.001 0.000 0.228 166 R C 2.133 178.492 176.300 0.097 0.000 1.110 166 R CA 1.037 57.204 56.100 0.112 0.000 0.973 166 R CB -0.076 30.340 30.300 0.193 0.000 0.869 166 R HN 0.163 nan 8.270 nan 0.000 0.440 167 I N 0.463 121.103 120.570 0.118 0.000 2.252 167 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 167 I C 2.495 178.644 176.117 0.054 0.000 1.102 167 I CA 1.209 62.561 61.300 0.087 0.000 1.385 167 I CB -0.319 37.746 38.000 0.110 0.000 1.064 167 I HN 0.245 nan 8.210 nan 0.000 0.414 168 A N 0.853 123.701 122.820 0.047 0.000 1.902 168 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 168 A C 2.338 179.928 177.584 0.010 0.000 1.181 168 A CA 2.041 54.087 52.037 0.016 0.000 0.623 168 A CB -0.576 18.428 19.000 0.006 0.000 0.818 168 A HN 0.329 nan 8.150 nan 0.000 0.443 169 R N -0.086 120.425 120.500 0.019 0.000 2.073 169 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 169 R C 1.886 178.194 176.300 0.013 0.000 1.134 169 R CA 1.848 57.956 56.100 0.014 0.000 0.952 169 R CB -0.206 30.106 30.300 0.020 0.000 0.850 169 R HN 0.279 nan 8.270 nan 0.000 0.433 170 K N 0.348 120.760 120.400 0.021 0.000 2.148 170 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 170 K C 2.103 178.711 176.600 0.013 0.000 1.050 170 K CA 1.283 57.581 56.287 0.018 0.000 0.942 170 K CB -0.294 32.219 32.500 0.022 0.000 0.724 170 K HN 0.325 nan 8.250 nan 0.000 0.446 171 I N 0.498 121.074 120.570 0.010 0.000 2.179 171 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 171 I C 2.217 178.329 176.117 -0.008 0.000 1.088 171 I CA 0.935 62.233 61.300 -0.002 0.000 1.357 171 I CB -0.291 37.700 38.000 -0.016 0.000 1.051 171 I HN -0.168 nan 8.210 nan 0.000 0.409 172 V N 0.604 120.512 119.914 -0.009 0.000 2.332 172 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 172 V C 2.243 178.334 176.094 -0.005 0.000 1.055 172 V CA 1.944 64.238 62.300 -0.010 0.000 1.038 172 V CB -0.680 31.136 31.823 -0.011 0.000 0.651 172 V HN 0.447 nan 8.190 nan 0.000 0.450 173 E N -0.023 120.177 120.200 -0.001 0.000 2.268 173 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 173 E C 1.441 178.042 176.600 0.002 0.000 0.995 173 E CA 1.077 57.478 56.400 0.001 0.000 0.836 173 E CB -0.169 29.533 29.700 0.004 0.000 0.763 173 E HN 0.656 nan 8.360 nan 0.000 0.491 174 N N 0.060 118.762 118.700 0.003 0.000 2.270 174 N HA 0.050 4.790 4.740 -0.001 0.000 0.198 174 N C -0.414 175.096 175.510 0.000 0.000 1.117 174 N CA -0.116 52.937 53.050 0.005 0.000 0.845 174 N CB 0.451 38.945 38.487 0.012 0.000 0.980 174 N HN -0.079 nan 8.380 nan 0.000 0.486 175 R N 1.606 122.103 120.500 -0.004 0.000 2.594 175 R HA 0.173 4.513 4.340 -0.001 0.000 0.272 175 R C -2.042 174.255 176.300 -0.005 0.000 1.074 175 R CA -1.027 55.069 56.100 -0.008 0.000 1.105 175 R CB 0.037 30.330 30.300 -0.011 0.000 1.008 175 R HN 0.104 nan 8.270 nan 0.000 0.472 176 P HA 0.179 nan 4.420 nan 0.000 0.285 176 P C -1.065 176.229 177.300 -0.009 0.000 1.259 176 P CA -0.460 62.634 63.100 -0.010 0.000 0.794 176 P CB 0.865 32.559 31.700 -0.009 0.000 0.940 177 L N 3.292 124.506 121.223 -0.016 0.000 2.334 177 L HA 0.325 4.664 4.340 -0.001 0.000 0.277 177 L C 1.539 178.398 176.870 -0.019 0.000 1.075 177 L CA 0.277 55.108 54.840 -0.016 0.000 0.804 177 L CB 0.346 42.388 42.059 -0.028 0.000 1.174 177 L HN 0.362 nan 8.230 nan 0.000 0.438 178 N N -0.721 117.972 118.700 -0.012 0.000 2.325 178 N HA 0.087 4.826 4.740 -0.001 0.000 0.220 178 N C 0.095 175.597 175.510 -0.013 0.000 1.176 178 N CA 0.525 53.567 53.050 -0.014 0.000 0.861 178 N CB 1.084 39.566 38.487 -0.008 0.000 1.230 178 N HN 0.764 nan 8.380 nan 0.000 0.479 179 T N -2.043 112.511 114.554 0.001 0.000 2.887 179 T HA 0.272 4.621 4.350 -0.001 0.000 0.292 179 T C 1.341 176.070 174.700 0.048 0.000 1.087 179 T CA -0.208 61.901 62.100 0.015 0.000 1.009 179 T CB 1.614 70.497 68.868 0.024 0.000 1.203 179 T HN 0.041 nan 8.240 nan 0.000 0.518 180 T N 0.183 114.793 114.554 0.093 0.000 2.759 180 T HA -0.093 4.257 4.350 -0.001 0.000 0.269 180 T C 1.978 176.838 174.700 0.267 0.000 1.042 180 T CA 1.226 63.473 62.100 0.245 0.000 1.140 180 T CB -0.815 68.216 68.868 0.271 0.000 0.864 180 T HN 0.531 nan 8.240 nan 0.000 0.455 181 L N 0.919 122.232 121.223 0.151 0.000 2.201 181 L HA -0.051 4.289 4.340 -0.001 0.000 0.212 181 L C 2.498 179.446 176.870 0.130 0.000 1.105 181 L CA 1.264 56.186 54.840 0.136 0.000 0.775 181 L CB -0.650 41.461 42.059 0.087 0.000 0.913 181 L HN 0.214 nan 8.230 nan 0.000 0.440 182 D N 0.167 120.624 120.400 0.095 0.000 2.144 182 D HA -0.155 4.484 4.640 -0.001 0.000 0.200 182 D C 2.098 178.447 176.300 0.081 0.000 0.978 182 D CA 0.937 54.979 54.000 0.069 0.000 0.833 182 D CB -0.013 40.806 40.800 0.033 0.000 0.961 182 D HN 0.155 nan 8.370 nan 0.000 0.470 183 L N 0.749 122.024 121.223 0.087 0.000 2.056 183 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 183 L C 2.205 179.204 176.870 0.216 0.000 1.078 183 L CA 1.173 56.051 54.840 0.063 0.000 0.749 183 L CB -0.488 41.473 42.059 -0.163 0.000 0.901 183 L HN -0.157 nan 8.230 nan 0.000 0.433 184 V N 0.145 120.257 119.914 0.331 0.000 2.332 184 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 184 V C 2.660 178.945 176.094 0.319 0.000 1.055 184 V CA 2.167 64.671 62.300 0.341 0.000 1.038 184 V CB -0.777 31.196 31.823 0.250 0.000 0.651 184 V HN 0.555 nan 8.190 nan 0.000 0.450 185 K N 0.319 120.845 120.400 0.210 0.000 2.032 185 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 185 K C 2.191 178.858 176.600 0.111 0.000 1.048 185 K CA 1.699 58.072 56.287 0.144 0.000 0.927 185 K CB -0.367 32.190 32.500 0.094 0.000 0.712 185 K HN 0.417 nan 8.250 nan 0.000 0.441 186 A N 0.669 123.552 122.820 0.104 0.000 1.877 186 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 186 A C 2.251 179.886 177.584 0.084 0.000 1.186 186 A CA 1.821 53.901 52.037 0.071 0.000 0.620 186 A CB -0.702 18.330 19.000 0.052 0.000 0.822 186 A HN 0.190 nan 8.150 nan 0.000 0.443 187 V N 0.045 120.056 119.914 0.160 0.000 2.427 187 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 187 V C 2.617 178.758 176.094 0.079 0.000 1.051 187 V CA 2.173 64.583 62.300 0.183 0.000 1.048 187 V CB -0.876 31.147 31.823 0.333 0.000 0.666 187 V HN 0.651 nan 8.190 nan 0.000 0.456 188 R N 0.353 120.910 120.500 0.096 0.000 2.081 188 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 188 R C 2.209 178.365 176.300 -0.241 0.000 1.131 188 R CA 1.875 57.789 56.100 -0.309 0.000 0.960 188 R CB -0.161 30.034 30.300 -0.175 0.000 0.856 188 R HN 0.632 nan 8.270 nan 0.000 0.436 189 E N -0.495 119.646 120.200 -0.099 0.000 2.274 189 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 189 E C 1.611 178.159 176.600 -0.086 0.000 0.996 189 E CA 0.825 57.176 56.400 -0.083 0.000 0.840 189 E CB 0.102 29.784 29.700 -0.030 0.000 0.772 189 E HN 0.438 nan 8.360 nan 0.000 0.491 190 A N 0.762 123.530 122.820 -0.086 0.000 2.081 190 A HA 0.097 4.416 4.320 -0.001 0.000 0.214 190 A C 0.990 178.459 177.584 -0.193 0.000 1.158 190 A CA 0.218 52.216 52.037 -0.065 0.000 0.724 190 A CB 0.137 19.138 19.000 0.001 0.000 0.826 190 A HN 0.046 nan 8.150 nan 0.000 0.463 191 L N 0.960 121.972 121.223 -0.352 0.000 2.296 191 L HA 0.385 4.725 4.340 -0.001 0.000 0.286 191 L C -2.625 173.931 176.870 -0.524 0.000 1.023 191 L CA -2.268 52.203 54.840 -0.616 0.000 0.812 191 L CB 1.582 43.245 42.059 -0.660 0.000 1.223 191 L HN -0.030 nan 8.230 nan 0.000 0.421 192 P HA 0.128 nan 4.420 nan 0.000 0.269 192 P C 0.446 177.458 177.300 -0.480 0.000 1.215 192 P CA -0.157 62.695 63.100 -0.413 0.000 0.780 192 P CB 0.802 32.261 31.700 -0.402 0.000 0.898 193 S N 0.898 116.432 115.700 -0.276 0.000 2.374 193 S HA -0.235 4.234 4.470 -0.001 0.000 0.227 193 S C 1.730 176.209 174.600 -0.201 0.000 1.037 193 S CA 1.891 59.959 58.200 -0.220 0.000 1.024 193 S CB -1.242 61.901 63.200 -0.096 0.000 0.861 193 S HN 0.703 nan 8.310 nan 0.000 0.456 194 Y N 2.059 122.305 120.300 -0.090 0.000 2.333 194 Y HA 0.001 4.550 4.550 -0.001 0.000 0.290 194 Y C 2.078 177.938 175.900 -0.067 0.000 1.144 194 Y CA 1.404 59.468 58.100 -0.060 0.000 1.228 194 Y CB -0.719 37.725 38.460 -0.028 0.000 0.985 194 Y HN 0.189 nan 8.280 nan 0.000 0.542 195 E N 1.220 120.884 120.200 -0.892 0.000 2.072 195 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 195 E C 1.918 178.316 176.600 -0.336 0.000 0.982 195 E CA 1.544 57.586 56.400 -0.597 0.000 0.803 195 E CB -0.529 28.671 29.700 -0.835 0.000 0.755 195 E HN 0.615 nan 8.360 nan 0.000 0.453 196 I N 0.395 120.735 120.570 -0.384 0.000 2.226 196 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 196 I C 2.471 178.499 176.117 -0.148 0.000 1.100 196 I CA 1.321 62.445 61.300 -0.294 0.000 1.374 196 I CB -0.224 37.505 38.000 -0.452 0.000 1.057 196 I HN 0.086 nan 8.210 nan 0.000 0.413 197 R N 0.053 120.480 120.500 -0.121 0.000 2.092 197 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 197 R C 2.412 178.704 176.300 -0.012 0.000 1.119 197 R CA 0.936 57.008 56.100 -0.047 0.000 0.970 197 R CB -0.388 29.901 30.300 -0.019 0.000 0.864 197 R HN 0.323 nan 8.270 nan 0.000 0.440 198 R N 1.494 121.993 120.500 -0.001 0.000 2.096 198 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 198 R C 0.329 176.643 176.300 0.023 0.000 1.127 198 R CA 0.949 57.071 56.100 0.036 0.000 0.968 198 R CB 0.076 30.424 30.300 0.081 0.000 0.861 198 R HN 0.088 nan 8.270 nan 0.000 0.440 199 R N 0.821 121.322 120.500 0.001 0.000 2.623 199 R HA -0.051 4.288 4.340 -0.001 0.000 0.271 199 R C 0.949 177.259 176.300 0.017 0.000 1.043 199 R CA -0.121 55.986 56.100 0.012 0.000 1.083 199 R CB 0.633 30.934 30.300 0.001 0.000 0.974 199 R HN -0.016 nan 8.270 nan 0.000 0.436 200 K N 2.616 123.033 120.400 0.029 0.000 2.021 200 K HA -0.019 4.300 4.320 -0.001 0.000 0.205 200 K C 0.259 176.882 176.600 0.038 0.000 1.047 200 K CA 1.419 57.726 56.287 0.034 0.000 0.943 200 K CB 0.245 32.769 32.500 0.040 0.000 0.725 200 K HN 0.362 nan 8.250 nan 0.000 0.439 201 R N 0.697 121.222 120.500 0.043 0.000 2.560 201 R HA 0.099 4.438 4.340 -0.001 0.000 0.270 201 R C -0.060 176.248 176.300 0.012 0.000 1.074 201 R CA -0.659 55.473 56.100 0.054 0.000 1.140 201 R CB 0.264 30.607 30.300 0.072 0.000 1.073 201 R HN 0.334 nan 8.270 nan 0.000 0.527 202 H N 2.994 121.985 119.070 -0.131 0.000 3.064 202 H HA -0.119 4.437 4.556 -0.001 0.000 0.329 202 H C 0.821 175.879 175.328 -0.451 0.000 1.020 202 H CA 0.563 56.389 56.048 -0.369 0.000 1.402 202 H CB 0.498 29.820 29.762 -0.733 0.000 1.379 202 H HN 0.629 nan 8.280 nan 0.000 0.594 203 F N 3.235 122.880 119.950 -0.508 0.000 2.250 203 F HA -0.080 4.446 4.527 -0.001 0.000 0.301 203 F C 1.902 177.613 175.800 -0.149 0.000 1.077 203 F CA 0.917 58.737 58.000 -0.300 0.000 1.348 203 F CB -0.646 38.141 39.000 -0.355 0.000 1.040 203 F HN 0.421 nan 8.300 nan 0.000 0.509 204 A N 0.079 122.538 122.820 -0.602 0.000 2.218 204 A HA 0.060 4.379 4.320 -0.001 0.000 0.209 204 A C 2.021 179.521 177.584 -0.139 0.000 1.168 204 A CA 0.953 52.809 52.037 -0.303 0.000 0.804 204 A CB -1.250 17.454 19.000 -0.493 0.000 0.834 204 A HN 0.416 nan 8.150 nan 0.000 0.482 205 T N 0.844 115.234 114.554 -0.274 0.000 2.597 205 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 205 T C 1.909 176.720 174.700 0.185 0.000 1.053 205 T CA 2.127 64.251 62.100 0.039 0.000 1.165 205 T CB -0.232 68.680 68.868 0.073 0.000 0.863 205 T HN 0.585 nan 8.240 nan 0.000 0.427 206 K N 0.291 120.779 120.400 0.148 0.000 2.057 206 K HA -0.064 4.255 4.320 -0.001 0.000 0.207 206 K C 2.669 179.387 176.600 0.197 0.000 1.049 206 K CA 1.495 57.886 56.287 0.173 0.000 0.931 206 K CB -0.351 32.236 32.500 0.145 0.000 0.714 206 K HN 0.272 nan 8.250 nan 0.000 0.440 207 T N 0.854 115.533 114.554 0.208 0.000 2.777 207 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 207 T C 1.531 176.344 174.700 0.188 0.000 1.040 207 T CA 1.156 63.365 62.100 0.181 0.000 1.141 207 T CB -0.277 68.691 68.868 0.167 0.000 0.868 207 T HN 0.058 nan 8.240 nan 0.000 0.444 208 F N 1.558 121.569 119.950 0.102 0.000 2.134 208 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 208 F C 2.734 178.606 175.800 0.120 0.000 1.097 208 F CA 1.181 59.254 58.000 0.121 0.000 1.264 208 F CB -0.537 38.573 39.000 0.183 0.000 1.001 208 F HN 0.177 nan 8.300 nan 0.000 0.479 209 Q N 0.227 120.205 119.800 0.297 0.000 2.050 209 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 209 Q C 2.349 178.427 176.000 0.130 0.000 0.980 209 Q CA 1.683 57.593 55.803 0.178 0.000 0.840 209 Q CB -0.306 28.519 28.738 0.144 0.000 0.898 209 Q HN 0.365 nan 8.270 nan 0.000 0.424 210 A N 1.116 124.033 122.820 0.162 0.000 1.883 210 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 210 A C 1.983 179.703 177.584 0.227 0.000 1.186 210 A CA 1.476 53.644 52.037 0.218 0.000 0.624 210 A CB -0.595 18.522 19.000 0.195 0.000 0.822 210 A HN 0.489 nan 8.150 nan 0.000 0.444 211 I N -0.525 120.124 120.570 0.131 0.000 2.252 211 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 211 I C 2.504 178.713 176.117 0.153 0.000 1.102 211 I CA 1.496 62.859 61.300 0.105 0.000 1.385 211 I CB -1.287 36.690 38.000 -0.038 0.000 1.064 211 I HN 0.434 nan 8.210 nan 0.000 0.414 212 R N 1.189 121.769 120.500 0.135 0.000 2.073 212 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 212 R C 2.394 178.756 176.300 0.105 0.000 1.134 212 R CA 1.489 57.683 56.100 0.156 0.000 0.952 212 R CB -0.194 30.236 30.300 0.218 0.000 0.850 212 R HN 0.257 nan 8.270 nan 0.000 0.433 213 I N -0.121 120.474 120.570 0.042 0.000 2.226 213 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 213 I C 2.255 178.333 176.117 -0.064 0.000 1.100 213 I CA 1.339 62.568 61.300 -0.119 0.000 1.374 213 I CB -0.433 37.341 38.000 -0.376 0.000 1.057 213 I HN 0.270 nan 8.210 nan 0.000 0.413 214 Y N 1.267 121.601 120.300 0.058 0.000 2.145 214 Y HA -0.229 4.320 4.550 -0.002 0.000 0.286 214 Y C 2.477 178.424 175.900 0.078 0.000 1.145 214 Y CA 1.651 59.861 58.100 0.182 0.000 1.148 214 Y CB -0.372 38.233 38.460 0.243 0.000 0.981 214 Y HN -0.154 nan 8.280 nan 0.000 0.507 215 V N 1.096 121.096 119.914 0.143 0.000 2.392 215 V HA -0.306 3.813 4.120 -0.001 0.000 0.249 215 V C 1.407 177.474 176.094 -0.046 0.000 1.059 215 V CA 2.277 64.602 62.300 0.041 0.000 1.051 215 V CB -0.536 31.339 31.823 0.087 0.000 0.658 215 V HN 0.516 nan 8.190 nan 0.000 0.455 216 N N -0.361 118.321 118.700 -0.031 0.000 2.230 216 N HA 0.137 4.876 4.740 -0.001 0.000 0.202 216 N C 0.347 175.797 175.510 -0.101 0.000 1.119 216 N CA -0.089 52.931 53.050 -0.050 0.000 0.851 216 N CB 0.343 38.830 38.487 -0.001 0.000 0.990 216 N HN 0.399 nan 8.380 nan 0.000 0.497 217 R N 0.899 121.315 120.500 -0.140 0.000 3.502 217 R HA -0.202 4.138 4.340 -0.001 0.000 0.266 217 R C 0.577 176.805 176.300 -0.120 0.000 1.077 217 R CA 0.544 56.560 56.100 -0.141 0.000 0.718 217 R CB -1.663 28.562 30.300 -0.125 0.000 1.120 217 R HN 0.459 nan 8.270 nan 0.000 0.457 218 E N 0.038 120.152 120.200 -0.143 0.000 2.085 218 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 218 E C 1.450 178.009 176.600 -0.069 0.000 0.994 218 E CA 1.239 57.579 56.400 -0.099 0.000 0.801 218 E CB -0.027 29.604 29.700 -0.116 0.000 0.743 218 E HN 0.231 nan 8.360 nan 0.000 0.453 219 L N 0.975 122.099 121.223 -0.165 0.000 2.131 219 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 219 L C 2.307 179.191 176.870 0.022 0.000 1.087 219 L CA 1.481 56.276 54.840 -0.075 0.000 0.767 219 L CB -0.481 41.494 42.059 -0.141 0.000 0.917 219 L HN 0.107 nan 8.230 nan 0.000 0.441 220 E N -0.468 119.742 120.200 0.017 0.000 2.072 220 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 220 E C 1.743 178.391 176.600 0.080 0.000 0.985 220 E CA 1.102 57.536 56.400 0.058 0.000 0.801 220 E CB 0.134 29.859 29.700 0.041 0.000 0.750 220 E HN 0.458 nan 8.360 nan 0.000 0.452 221 N N 0.986 119.724 118.700 0.064 0.000 2.084 221 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 221 N C 1.955 177.667 175.510 0.338 0.000 1.030 221 N CA 0.871 53.995 53.050 0.123 0.000 0.849 221 N CB -0.566 37.894 38.487 -0.046 0.000 1.012 221 N HN 0.188 nan 8.380 nan 0.000 0.423 222 L N 1.841 123.244 121.223 0.301 0.000 1.989 222 L HA -0.152 4.188 4.340 -0.001 0.000 0.211 222 L C 1.894 178.886 176.870 0.203 0.000 1.071 222 L CA 1.827 56.828 54.840 0.268 0.000 0.749 222 L CB -0.537 41.606 42.059 0.140 0.000 0.890 222 L HN 0.040 nan 8.230 nan 0.000 0.431 223 K N -0.709 119.774 120.400 0.139 0.000 2.032 223 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 223 K C 2.002 178.670 176.600 0.113 0.000 1.048 223 K CA 1.611 57.957 56.287 0.099 0.000 0.927 223 K CB -0.266 32.283 32.500 0.082 0.000 0.712 223 K HN 0.326 nan 8.250 nan 0.000 0.441 224 E N 0.392 120.681 120.200 0.147 0.000 2.077 224 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 224 E C 1.851 178.561 176.600 0.183 0.000 0.989 224 E CA 0.989 57.476 56.400 0.144 0.000 0.800 224 E CB -0.315 29.472 29.700 0.144 0.000 0.746 224 E HN 0.246 nan 8.360 nan 0.000 0.452 225 F N 1.328 121.354 119.950 0.127 0.000 2.113 225 F HA -0.097 4.430 4.527 -0.001 0.000 0.297 225 F C 2.185 178.015 175.800 0.049 0.000 1.103 225 F CA 1.052 59.124 58.000 0.120 0.000 1.248 225 F CB -0.365 38.748 39.000 0.189 0.000 0.999 225 F HN -0.085 nan 8.300 nan 0.000 0.475 226 L N 0.205 121.406 121.223 -0.037 0.000 2.187 226 L HA -0.244 4.096 4.340 -0.001 0.000 0.213 226 L C 2.362 179.156 176.870 -0.127 0.000 1.100 226 L CA 1.356 56.113 54.840 -0.137 0.000 0.765 226 L CB -0.615 41.438 42.059 -0.009 0.000 0.904 226 L HN 0.168 nan 8.230 nan 0.000 0.437 227 K N 0.613 120.969 120.400 -0.074 0.000 2.097 227 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 227 K C 1.894 178.439 176.600 -0.092 0.000 1.049 227 K CA 1.735 57.993 56.287 -0.049 0.000 0.933 227 K CB -0.012 32.481 32.500 -0.012 0.000 0.717 227 K HN 0.437 nan 8.250 nan 0.000 0.442 228 K N -0.697 119.607 120.400 -0.160 0.000 2.353 228 K HA 0.288 4.607 4.320 -0.001 0.000 0.195 228 K C 1.910 178.340 176.600 -0.285 0.000 1.031 228 K CA 0.537 56.719 56.287 -0.175 0.000 1.079 228 K CB 0.454 32.882 32.500 -0.120 0.000 0.857 228 K HN -0.060 nan 8.250 nan 0.000 0.535 229 A N 3.374 125.900 122.820 -0.490 0.000 1.958 229 A HA -0.298 4.022 4.320 -0.001 0.000 0.221 229 A C 2.143 179.575 177.584 -0.253 0.000 1.178 229 A CA 2.084 53.783 52.037 -0.562 0.000 0.642 229 A CB -0.679 17.939 19.000 -0.638 0.000 0.816 229 A HN 0.697 nan 8.150 nan 0.000 0.453 230 E N -0.380 119.713 120.200 -0.178 0.000 2.160 230 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 230 E C 0.691 177.229 176.600 -0.103 0.000 0.991 230 E CA 1.311 57.637 56.400 -0.122 0.000 0.810 230 E CB -0.571 29.070 29.700 -0.098 0.000 0.742 230 E HN 0.558 nan 8.360 nan 0.000 0.466 231 D N 0.888 121.224 120.400 -0.108 0.000 2.350 231 D HA -0.035 4.604 4.640 -0.001 0.000 0.216 231 D C 1.825 178.077 176.300 -0.080 0.000 0.968 231 D CA 0.658 54.607 54.000 -0.086 0.000 0.894 231 D CB 0.090 40.840 40.800 -0.083 0.000 0.909 231 D HN 0.334 nan 8.370 nan 0.000 0.520 232 L N -0.062 121.110 121.223 -0.084 0.000 2.567 232 L HA 0.161 4.500 4.340 -0.001 0.000 0.225 232 L C 0.711 177.555 176.870 -0.042 0.000 1.119 232 L CA 0.038 54.844 54.840 -0.056 0.000 0.871 232 L CB 0.225 42.267 42.059 -0.028 0.000 1.036 232 L HN -0.146 nan 8.230 nan 0.000 0.459 233 L N 0.596 121.787 121.223 -0.053 0.000 2.312 233 L HA 0.258 4.598 4.340 -0.001 0.000 0.281 233 L C 0.181 177.026 176.870 -0.042 0.000 1.070 233 L CA -0.459 54.353 54.840 -0.045 0.000 0.805 233 L CB 0.790 42.814 42.059 -0.059 0.000 1.174 233 L HN 0.106 nan 8.230 nan 0.000 0.434 234 N N 2.923 121.603 118.700 -0.032 0.000 2.399 234 N HA 0.230 4.970 4.740 -0.001 0.000 0.250 234 N C -2.352 173.138 175.510 -0.033 0.000 1.272 234 N CA -1.283 51.750 53.050 -0.029 0.000 0.928 234 N CB 0.394 38.868 38.487 -0.022 0.000 1.158 234 N HN 0.260 nan 8.380 nan 0.000 0.463 235 P HA 0.037 nan 4.420 nan 0.000 0.264 235 P C 0.658 177.940 177.300 -0.030 0.000 1.183 235 P CA 0.781 63.863 63.100 -0.031 0.000 0.763 235 P CB 0.282 31.966 31.700 -0.026 0.000 0.807 236 G N 1.904 110.683 108.800 -0.035 0.000 2.184 236 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.264 236 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.264 236 G C 0.692 175.572 174.900 -0.033 0.000 0.975 236 G CA -0.075 45.006 45.100 -0.032 0.000 0.642 236 G HN 0.896 nan 8.290 nan 0.000 0.536 237 G N -0.402 108.376 108.800 -0.038 0.000 2.554 237 G HA2 0.480 4.439 3.960 -0.001 0.000 0.238 237 G HA3 0.480 4.439 3.960 -0.001 0.000 0.238 237 G C 0.115 174.986 174.900 -0.047 0.000 1.259 237 G CA -0.286 44.793 45.100 -0.036 0.000 0.843 237 G HN 0.376 nan 8.290 nan 0.000 0.582 238 R N 0.132 120.611 120.500 -0.035 0.000 2.637 238 R HA 0.469 4.808 4.340 -0.001 0.000 0.291 238 R C -0.873 175.404 176.300 -0.039 0.000 0.963 238 R CA -0.862 55.215 56.100 -0.039 0.000 0.901 238 R CB 2.137 32.437 30.300 0.000 0.000 1.160 238 R HN 0.542 nan 8.270 nan 0.000 0.457 239 I N 1.861 122.385 120.570 -0.078 0.000 2.436 239 I HA 0.395 4.564 4.170 -0.001 0.000 0.289 239 I C -1.212 174.911 176.117 0.010 0.000 1.010 239 I CA -0.831 60.452 61.300 -0.028 0.000 1.098 239 I CB 1.677 39.656 38.000 -0.036 0.000 1.266 239 I HN 0.183 nan 8.210 nan 0.000 0.434 240 V N 7.496 127.441 119.914 0.052 0.000 2.588 240 V HA 0.550 4.670 4.120 -0.001 0.000 0.304 240 V C -0.558 175.558 176.094 0.036 0.000 1.042 240 V CA -0.599 61.726 62.300 0.042 0.000 0.877 240 V CB 1.853 33.682 31.823 0.010 0.000 0.996 240 V HN 0.493 nan 8.190 nan 0.000 0.425 241 V N 5.793 125.723 119.914 0.026 0.000 2.638 241 V HA 0.555 4.675 4.120 -0.001 0.000 0.306 241 V C -0.504 175.522 176.094 -0.113 0.000 1.052 241 V CA -0.463 61.813 62.300 -0.040 0.000 0.885 241 V CB 2.146 33.931 31.823 -0.063 0.000 0.999 241 V HN 0.711 nan 8.190 nan 0.000 0.424 242 I N 4.149 124.646 120.570 -0.123 0.000 2.355 242 I HA 0.520 4.690 4.170 -0.001 0.000 0.288 242 I C 0.365 176.298 176.117 -0.307 0.000 0.999 242 I CA -0.087 61.074 61.300 -0.232 0.000 1.163 242 I CB 1.900 39.799 38.000 -0.168 0.000 1.316 242 I HN 0.756 nan 8.210 nan 0.000 0.454 243 S N 4.506 119.946 115.700 -0.434 0.000 2.681 243 S HA 0.659 5.129 4.470 -0.001 0.000 0.299 243 S C -0.333 173.875 174.600 -0.653 0.000 1.113 243 S CA -0.479 57.530 58.200 -0.318 0.000 1.013 243 S CB 1.704 64.811 63.200 -0.156 0.000 1.076 243 S HN 0.489 nan 8.310 nan 0.000 0.534 244 F N -0.745 119.234 119.950 0.048 0.000 2.880 244 F HA 0.355 4.881 4.527 -0.001 0.000 0.328 244 F C 0.112 175.982 175.800 0.116 0.000 1.146 244 F CA -0.465 57.572 58.000 0.062 0.000 1.135 244 F CB 0.433 39.464 39.000 0.052 0.000 1.151 244 F HN 0.753 nan 8.300 nan 0.000 0.523 245 H N -1.220 117.911 119.070 0.101 0.000 2.667 245 H HA 0.435 4.991 4.556 -0.001 0.000 0.353 245 H C 0.743 176.081 175.328 0.015 0.000 1.072 245 H CA -0.508 55.581 56.048 0.069 0.000 1.214 245 H CB 1.846 31.651 29.762 0.072 0.000 1.600 245 H HN -0.080 nan 8.280 nan 0.000 0.527 246 S N 3.569 119.036 115.700 -0.389 0.000 2.370 246 S HA -0.160 4.309 4.470 -0.001 0.000 0.226 246 S C 1.853 176.273 174.600 -0.299 0.000 1.033 246 S CA 1.378 59.401 58.200 -0.295 0.000 1.011 246 S CB -0.150 62.902 63.200 -0.246 0.000 0.852 246 S HN 0.609 nan 8.310 nan 0.000 0.457 247 L N 1.938 122.843 121.223 -0.530 0.000 2.141 247 L HA -0.020 4.320 4.340 -0.001 0.000 0.209 247 L C 1.993 178.895 176.870 0.053 0.000 1.094 247 L CA 1.683 56.447 54.840 -0.126 0.000 0.763 247 L CB -0.684 41.435 42.059 0.100 0.000 0.908 247 L HN 0.261 nan 8.230 nan 0.000 0.437 248 E N -0.643 119.656 120.200 0.166 0.000 2.028 248 E HA -0.266 4.084 4.350 -0.001 0.000 0.191 248 E C 1.782 178.368 176.600 -0.025 0.000 0.988 248 E CA 1.413 57.879 56.400 0.110 0.000 0.799 248 E CB -0.180 29.609 29.700 0.149 0.000 0.755 248 E HN 0.569 nan 8.360 nan 0.000 0.447 249 D N 0.613 120.974 120.400 -0.064 0.000 2.149 249 D HA -0.186 4.454 4.640 -0.001 0.000 0.198 249 D C 2.018 178.240 176.300 -0.130 0.000 0.990 249 D CA 1.052 54.977 54.000 -0.124 0.000 0.839 249 D CB 0.046 40.772 40.800 -0.124 0.000 0.948 249 D HN -0.050 nan 8.370 nan 0.000 0.460 250 R N -0.137 120.305 120.500 -0.096 0.000 2.092 250 R HA -0.058 4.282 4.340 -0.001 0.000 0.231 250 R C 2.393 178.643 176.300 -0.083 0.000 1.119 250 R CA 0.954 57.005 56.100 -0.081 0.000 0.970 250 R CB -0.238 30.029 30.300 -0.055 0.000 0.864 250 R HN 0.311 nan 8.270 nan 0.000 0.440 251 I N 0.270 120.798 120.570 -0.070 0.000 2.226 251 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 251 I C 2.210 178.232 176.117 -0.157 0.000 1.100 251 I CA 0.998 62.257 61.300 -0.068 0.000 1.374 251 I CB -0.128 37.858 38.000 -0.024 0.000 1.057 251 I HN 0.027 nan 8.210 nan 0.000 0.413 252 V N 0.930 120.696 119.914 -0.246 0.000 2.270 252 V HA -0.311 3.809 4.120 -0.001 0.000 0.245 252 V C 2.521 178.270 176.094 -0.575 0.000 1.043 252 V CA 1.970 63.963 62.300 -0.513 0.000 1.014 252 V CB -0.770 30.725 31.823 -0.547 0.000 0.645 252 V HN 0.407 nan 8.190 nan 0.000 0.447 253 K N 0.184 120.381 120.400 -0.337 0.000 2.034 253 K HA -0.288 4.031 4.320 -0.001 0.000 0.214 253 K C 2.163 178.704 176.600 -0.098 0.000 1.051 253 K CA 2.385 58.559 56.287 -0.189 0.000 0.931 253 K CB -0.224 32.209 32.500 -0.113 0.000 0.715 253 K HN 0.580 nan 8.250 nan 0.000 0.446 254 E N -0.547 119.601 120.200 -0.087 0.000 2.077 254 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 254 E C 2.007 178.602 176.600 -0.008 0.000 0.989 254 E CA 1.793 58.173 56.400 -0.033 0.000 0.800 254 E CB -0.056 29.628 29.700 -0.027 0.000 0.746 254 E HN 0.412 nan 8.360 nan 0.000 0.452 255 T N 1.057 115.585 114.554 -0.045 0.000 2.708 255 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 255 T C 1.508 176.308 174.700 0.166 0.000 1.037 255 T CA 0.976 63.088 62.100 0.019 0.000 1.146 255 T CB -0.279 68.571 68.868 -0.031 0.000 0.865 255 T HN 0.071 nan 8.240 nan 0.000 0.435 256 F N 1.830 121.753 119.950 -0.045 0.000 2.134 256 F HA 0.026 4.552 4.527 -0.001 0.000 0.299 256 F C 2.492 178.268 175.800 -0.040 0.000 1.097 256 F CA 0.626 58.597 58.000 -0.049 0.000 1.264 256 F CB -0.868 38.097 39.000 -0.058 0.000 1.001 256 F HN 0.112 nan 8.300 nan 0.000 0.479 257 R N 0.063 120.662 120.500 0.165 0.000 2.066 257 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 257 R C 1.719 178.050 176.300 0.051 0.000 1.131 257 R CA 1.364 57.512 56.100 0.079 0.000 0.955 257 R CB -0.423 29.906 30.300 0.048 0.000 0.851 257 R HN 0.226 nan 8.270 nan 0.000 0.432 258 N N 0.668 119.396 118.700 0.048 0.000 2.512 258 N HA -0.067 4.673 4.740 -0.001 0.000 0.183 258 N C 0.547 176.072 175.510 0.025 0.000 1.073 258 N CA 0.372 53.440 53.050 0.030 0.000 0.911 258 N CB 0.028 38.530 38.487 0.024 0.000 0.964 258 N HN 0.015 nan 8.380 nan 0.000 0.447 259 S N 0.717 116.439 115.700 0.036 0.000 2.564 259 S HA 0.111 4.580 4.470 -0.001 0.000 0.278 259 S C 1.131 175.728 174.600 -0.004 0.000 1.333 259 S CA -0.282 57.927 58.200 0.014 0.000 1.048 259 S CB 0.851 64.060 63.200 0.015 0.000 0.900 259 S HN -0.034 nan 8.310 nan 0.000 0.505 260 K N 3.256 123.648 120.400 -0.013 0.000 2.361 260 K HA 0.189 4.508 4.320 -0.001 0.000 0.194 260 K C 0.850 177.433 176.600 -0.029 0.000 1.032 260 K CA 0.490 56.767 56.287 -0.018 0.000 1.048 260 K CB 0.128 32.619 32.500 -0.014 0.000 0.842 260 K HN 0.603 nan 8.250 nan 0.000 0.526 261 K N 0.335 120.712 120.400 -0.039 0.000 2.358 261 K HA 0.269 4.588 4.320 -0.001 0.000 0.200 261 K C 0.123 176.679 176.600 -0.073 0.000 1.030 261 K CA 0.018 56.274 56.287 -0.051 0.000 1.097 261 K CB 0.703 33.171 32.500 -0.053 0.000 0.862 261 K HN -0.077 nan 8.250 nan 0.000 0.534 262 L N 1.154 122.327 121.223 -0.083 0.000 2.346 262 L HA 0.452 4.791 4.340 -0.001 0.000 0.276 262 L C -0.426 176.372 176.870 -0.120 0.000 1.006 262 L CA -0.953 53.806 54.840 -0.136 0.000 0.817 262 L CB 1.911 43.846 42.059 -0.206 0.000 1.272 262 L HN -0.057 nan 8.230 nan 0.000 0.421 263 R N 3.596 124.017 120.500 -0.131 0.000 2.265 263 R HA 0.510 4.849 4.340 -0.001 0.000 0.328 263 R C -0.575 175.649 176.300 -0.127 0.000 0.969 263 R CA -0.602 55.441 56.100 -0.095 0.000 0.832 263 R CB 0.801 31.061 30.300 -0.066 0.000 1.139 263 R HN 0.575 nan 8.270 nan 0.000 0.457 264 I N 6.126 126.640 120.570 -0.093 0.000 2.683 264 I HA -0.111 4.058 4.170 -0.001 0.000 0.286 264 I C 1.040 177.129 176.117 -0.047 0.000 1.175 264 I CA 0.340 61.592 61.300 -0.080 0.000 1.429 264 I CB 0.805 38.811 38.000 0.010 0.000 1.371 264 I HN 0.695 nan 8.210 nan 0.000 0.569 265 L N 4.589 125.781 121.223 -0.052 0.000 2.609 265 L HA 0.117 4.456 4.340 -0.001 0.000 0.230 265 L C 0.601 177.488 176.870 0.029 0.000 1.087 265 L CA 0.317 55.172 54.840 0.025 0.000 0.874 265 L CB -0.026 42.093 42.059 0.099 0.000 1.114 265 L HN 0.718 nan 8.230 nan 0.000 0.488 266 T N -4.262 110.265 114.554 -0.045 0.000 3.009 266 T HA 0.282 4.631 4.350 -0.001 0.000 0.346 266 T C 0.598 175.286 174.700 -0.020 0.000 1.092 266 T CA -0.632 61.428 62.100 -0.066 0.000 1.080 266 T CB 1.391 70.122 68.868 -0.229 0.000 1.037 266 T HN -0.137 nan 8.240 nan 0.000 0.487 267 E N 2.303 122.504 120.200 0.001 0.000 2.077 267 E HA 0.009 4.358 4.350 -0.001 0.000 0.193 267 E C 0.409 177.004 176.600 -0.008 0.000 0.989 267 E CA 1.128 57.531 56.400 0.005 0.000 0.800 267 E CB 0.212 29.917 29.700 0.009 0.000 0.746 267 E HN 0.681 nan 8.360 nan 0.000 0.452 268 K N 1.024 121.415 120.400 -0.014 0.000 2.164 268 K HA 0.346 4.666 4.320 -0.001 0.000 0.258 268 K C -2.562 174.010 176.600 -0.046 0.000 0.951 268 K CA -2.094 54.179 56.287 -0.023 0.000 0.844 268 K CB 1.403 33.897 32.500 -0.011 0.000 1.099 268 K HN -0.172 nan 8.250 nan 0.000 0.435 269 P HA -0.009 nan 4.420 nan 0.000 0.268 269 P C -0.716 176.539 177.300 -0.075 0.000 1.204 269 P CA -0.303 62.744 63.100 -0.089 0.000 0.768 269 P CB 0.498 32.143 31.700 -0.092 0.000 0.842 270 V N 5.503 125.357 119.914 -0.100 0.000 2.488 270 V HA 0.193 4.312 4.120 -0.001 0.000 0.277 270 V C 0.950 177.018 176.094 -0.043 0.000 1.046 270 V CA 0.018 62.289 62.300 -0.049 0.000 0.986 270 V CB 0.061 31.860 31.823 -0.041 0.000 0.989 270 V HN 0.482 nan 8.190 nan 0.000 0.475 271 R N 4.441 124.933 120.500 -0.013 0.000 2.787 271 R HA 0.554 4.893 4.340 -0.001 0.000 0.271 271 R C -2.603 173.707 176.300 0.017 0.000 0.993 271 R CA -1.902 54.192 56.100 -0.011 0.000 0.993 271 R CB 1.109 31.405 30.300 -0.007 0.000 1.155 271 R HN 0.427 nan 8.270 nan 0.000 0.486 272 P HA 0.015 nan 4.420 nan 0.000 0.272 272 P C -0.521 176.803 177.300 0.039 0.000 1.223 272 P CA -0.305 62.821 63.100 0.044 0.000 0.784 272 P CB 0.712 32.448 31.700 0.061 0.000 0.923 273 S N 0.429 116.153 115.700 0.040 0.000 2.601 273 S HA 0.158 4.627 4.470 -0.001 0.000 0.271 273 S C 1.053 175.673 174.600 0.034 0.000 1.305 273 S CA -0.375 57.845 58.200 0.034 0.000 1.022 273 S CB 0.853 64.071 63.200 0.031 0.000 0.940 273 S HN 0.259 nan 8.310 nan 0.000 0.525 274 E N 0.961 121.179 120.200 0.030 0.000 2.233 274 E HA -0.195 4.154 4.350 -0.001 0.000 0.199 274 E C 1.702 178.319 176.600 0.029 0.000 1.004 274 E CA 1.759 58.177 56.400 0.030 0.000 0.819 274 E CB -0.183 29.532 29.700 0.025 0.000 0.738 274 E HN 0.913 nan 8.360 nan 0.000 0.478 275 E N 0.231 120.447 120.200 0.027 0.000 2.122 275 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 275 E C 1.521 178.138 176.600 0.028 0.000 0.977 275 E CA 0.598 57.013 56.400 0.025 0.000 0.820 275 E CB 0.081 29.794 29.700 0.021 0.000 0.770 275 E HN 0.287 nan 8.360 nan 0.000 0.462 276 E N 0.356 120.576 120.200 0.033 0.000 2.204 276 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 276 E C 1.926 178.554 176.600 0.046 0.000 0.990 276 E CA 0.551 56.975 56.400 0.040 0.000 0.821 276 E CB 0.090 29.819 29.700 0.049 0.000 0.750 276 E HN 0.370 nan 8.360 nan 0.000 0.477 277 I N 0.944 121.542 120.570 0.047 0.000 2.315 277 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 277 I C 2.203 178.345 176.117 0.041 0.000 1.117 277 I CA 1.292 62.623 61.300 0.052 0.000 1.404 277 I CB -0.856 37.174 38.000 0.050 0.000 1.071 277 I HN 0.102 nan 8.210 nan 0.000 0.419 278 R N 0.724 121.242 120.500 0.031 0.000 2.066 278 R HA -0.170 4.170 4.340 -0.001 0.000 0.232 278 R C 2.050 178.361 176.300 0.019 0.000 1.131 278 R CA 1.202 57.316 56.100 0.024 0.000 0.955 278 R CB -0.426 29.886 30.300 0.019 0.000 0.851 278 R HN 0.363 nan 8.270 nan 0.000 0.432 279 E N 0.871 121.082 120.200 0.017 0.000 2.401 279 E HA -0.119 4.231 4.350 -0.001 0.000 0.199 279 E C -0.311 176.290 176.600 0.001 0.000 1.023 279 E CA 0.516 56.920 56.400 0.006 0.000 0.859 279 E CB 0.103 29.806 29.700 0.004 0.000 0.780 279 E HN 0.229 nan 8.360 nan 0.000 0.523 280 N N -1.371 117.340 118.700 0.018 0.000 3.570 280 N HA 0.033 4.772 4.740 -0.001 0.000 0.193 280 N C -2.657 172.885 175.510 0.053 0.000 1.465 280 N CA -0.817 52.250 53.050 0.027 0.000 0.791 280 N CB 0.901 39.396 38.487 0.014 0.000 1.677 280 N HN -0.204 nan 8.380 nan 0.000 0.678 281 P HA -0.141 nan 4.420 nan 0.000 0.224 281 P C 1.208 178.543 177.300 0.058 0.000 1.142 281 P CA 0.634 63.762 63.100 0.047 0.000 0.778 281 P CB 0.069 31.786 31.700 0.029 0.000 0.764 282 R N -0.249 120.287 120.500 0.060 0.000 2.235 282 R HA 0.047 4.387 4.340 -0.001 0.000 0.213 282 R C 1.813 178.203 176.300 0.149 0.000 1.059 282 R CA 1.044 57.164 56.100 0.034 0.000 0.997 282 R CB -0.611 29.703 30.300 0.022 0.000 0.884 282 R HN 0.099 nan 8.270 nan 0.000 0.462 283 A N 0.942 123.879 122.820 0.196 0.000 2.015 283 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 283 A C 1.317 179.055 177.584 0.256 0.000 1.163 283 A CA 0.258 52.459 52.037 0.273 0.000 0.646 283 A CB -0.338 18.761 19.000 0.165 0.000 0.806 283 A HN 0.195 nan 8.150 nan 0.000 0.448 284 R N 0.078 120.688 120.500 0.183 0.000 2.522 284 R HA 0.206 4.545 4.340 -0.001 0.000 0.284 284 R C 0.234 176.663 176.300 0.216 0.000 1.032 284 R CA 0.884 57.074 56.100 0.149 0.000 1.049 284 R CB 0.018 30.381 30.300 0.105 0.000 0.956 284 R HN 0.405 nan 8.270 nan 0.000 0.422 285 S N 0.530 116.329 115.700 0.164 0.000 2.659 285 S HA -0.134 4.336 4.470 -0.001 0.000 0.264 285 S C 0.276 174.943 174.600 0.112 0.000 1.310 285 S CA 0.800 59.103 58.200 0.173 0.000 1.262 285 S CB -1.210 62.142 63.200 0.253 0.000 1.548 285 S HN 0.963 nan 8.310 nan 0.000 0.657 286 G N 1.065 109.900 108.800 0.058 0.000 2.380 286 G HA2 0.536 4.495 3.960 -0.001 0.000 0.262 286 G HA3 0.536 4.495 3.960 -0.001 0.000 0.262 286 G C -0.308 174.416 174.900 -0.292 0.000 1.243 286 G CA -0.436 44.424 45.100 -0.399 0.000 0.865 286 G HN 0.362 nan 8.290 nan 0.000 0.513 287 R N 2.135 122.395 120.500 -0.400 0.000 2.451 287 R HA 0.323 4.662 4.340 -0.001 0.000 0.307 287 R C -0.953 175.190 176.300 -0.261 0.000 0.965 287 R CA -0.733 55.219 56.100 -0.245 0.000 0.865 287 R CB 2.233 32.416 30.300 -0.194 0.000 1.174 287 R HN 0.483 nan 8.270 nan 0.000 0.455 288 L N 3.538 124.641 121.223 -0.200 0.000 2.289 288 L HA 0.534 4.874 4.340 -0.001 0.000 0.285 288 L C -0.540 176.200 176.870 -0.217 0.000 1.049 288 L CA -0.545 54.177 54.840 -0.197 0.000 0.804 288 L CB 0.622 42.588 42.059 -0.154 0.000 1.195 288 L HN 0.499 nan 8.230 nan 0.000 0.428 289 R N 4.211 124.602 120.500 -0.181 0.000 2.750 289 R HA 0.861 5.200 4.340 -0.001 0.000 0.281 289 R C -1.345 174.951 176.300 -0.006 0.000 0.972 289 R CA -0.868 55.170 56.100 -0.104 0.000 0.912 289 R CB 2.058 32.324 30.300 -0.057 0.000 1.187 289 R HN 0.717 nan 8.270 nan 0.000 0.464 290 A N 0.663 123.448 122.820 -0.058 0.000 2.539 290 A HA 0.881 5.200 4.320 -0.001 0.000 0.296 290 A C -1.563 175.864 177.584 -0.263 0.000 1.073 290 A CA -0.450 51.506 52.037 -0.135 0.000 0.700 290 A CB 2.174 20.969 19.000 -0.341 0.000 1.296 290 A HN 0.785 nan 8.150 nan 0.000 0.405 291 A N 0.493 123.040 122.820 -0.455 0.000 2.587 291 A HA 0.812 5.132 4.320 -0.001 0.000 0.293 291 A C -0.961 176.433 177.584 -0.317 0.000 1.087 291 A CA -0.323 51.385 52.037 -0.547 0.000 0.692 291 A CB 1.414 19.699 19.000 -1.191 0.000 1.291 291 A HN 0.947 nan 8.150 nan 0.000 0.407 292 E N 0.370 120.436 120.200 -0.223 0.000 2.238 292 E HA 0.545 4.895 4.350 -0.001 0.000 0.267 292 E C -0.566 175.954 176.600 -0.133 0.000 0.887 292 E CA -0.952 55.365 56.400 -0.137 0.000 0.769 292 E CB 1.429 31.083 29.700 -0.075 0.000 1.187 292 E HN 0.573 nan 8.360 nan 0.000 0.416 293 R N 4.355 124.791 120.500 -0.107 0.000 2.401 293 R HA 0.252 4.592 4.340 -0.001 0.000 0.299 293 R C -0.344 175.915 176.300 -0.068 0.000 1.064 293 R CA 0.186 56.232 56.100 -0.090 0.000 1.000 293 R CB -0.109 30.146 30.300 -0.075 0.000 0.973 293 R HN 0.534 nan 8.270 nan 0.000 0.438 294 I N 0.000 120.532 120.570 -0.063 0.000 2.984 294 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 294 I CA 0.000 61.272 61.300 -0.048 0.000 1.566 294 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 294 I HN 0.000 nan 8.210 nan 0.000 0.494