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 3jpt_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.720 174.700 0.033 0.000 1.109 10 T CA 0.000 62.114 62.100 0.023 0.000 1.349 10 T CB 0.000 68.881 68.868 0.021 0.000 0.612 11 L N 2.184 123.426 121.223 0.032 0.000 2.079 11 L HA 0.274 4.353 4.340 -0.436 0.000 0.210 11 L C 0.777 177.688 176.870 0.068 0.000 1.081 11 L CA 1.840 56.706 54.840 0.043 0.000 0.752 11 L CB -0.385 41.693 42.059 0.032 0.000 0.896 11 L HN 0.406 nan 8.230 nan 0.000 0.433 12 N N -0.956 117.787 118.700 0.071 0.000 2.480 12 N HA 0.184 4.662 4.740 -0.436 0.000 0.281 12 N C 1.249 176.789 175.510 0.049 0.000 1.381 12 N CA 0.681 53.781 53.050 0.083 0.000 0.903 12 N CB 0.622 39.168 38.487 0.099 0.000 1.274 12 N HN 0.365 nan 8.380 nan 0.000 0.505 13 G N 0.962 109.792 108.800 0.049 0.000 2.476 13 G HA2 -0.271 3.427 3.960 -0.436 0.000 0.218 13 G HA3 -0.271 3.427 3.960 -0.436 0.000 0.218 13 G C 1.495 176.398 174.900 0.006 0.000 1.164 13 G CA 1.302 46.419 45.100 0.029 0.000 0.768 13 G HN 0.389 nan 8.290 nan 0.000 0.560 14 G N 1.143 109.983 108.800 0.067 0.000 2.514 14 G HA2 -0.252 3.447 3.960 -0.436 0.000 0.217 14 G HA3 -0.252 3.447 3.960 -0.436 0.000 0.217 14 G C 1.797 176.430 174.900 -0.445 0.000 1.198 14 G CA 1.036 46.167 45.100 0.052 0.000 0.780 14 G HN 0.452 nan 8.290 nan 0.000 0.565 15 I N 1.419 121.763 120.570 -0.376 0.000 2.163 15 I HA -0.208 3.701 4.170 -0.436 0.000 0.243 15 I C 3.253 179.209 176.117 -0.268 0.000 1.085 15 I CA 1.891 62.927 61.300 -0.440 0.000 1.347 15 I CB -0.653 37.260 38.000 -0.146 0.000 1.044 15 I HN 0.381 nan 8.210 nan 0.000 0.408 16 T N -2.308 112.165 114.554 -0.134 0.000 2.867 16 T HA -0.163 3.925 4.350 -0.436 0.000 0.268 16 T C 1.537 176.183 174.700 -0.089 0.000 1.057 16 T CA 1.355 63.407 62.100 -0.078 0.000 1.136 16 T CB -0.388 68.463 68.868 -0.027 0.000 0.874 16 T HN 0.205 nan 8.240 nan 0.000 0.466 17 D N 0.993 121.327 120.400 -0.111 0.000 2.097 17 D HA -0.047 4.332 4.640 -0.436 0.000 0.197 17 D C 2.025 178.250 176.300 -0.124 0.000 0.984 17 D CA 1.236 55.185 54.000 -0.084 0.000 0.826 17 D CB -0.465 40.300 40.800 -0.058 0.000 0.973 17 D HN 0.446 nan 8.370 nan 0.000 0.460 18 M N 0.245 119.702 119.600 -0.237 0.000 2.080 18 M HA -0.183 4.036 4.480 -0.436 0.000 0.260 18 M C 1.947 178.128 176.300 -0.200 0.000 1.068 18 M CA 1.425 56.575 55.300 -0.250 0.000 1.109 18 M CB -0.126 32.211 32.600 -0.438 0.000 1.342 18 M HN -0.023 nan 8.290 nan 0.000 0.405 19 L N -0.414 120.708 121.223 -0.167 0.000 2.083 19 L HA -0.183 3.895 4.340 -0.436 0.000 0.209 19 L C 2.357 179.165 176.870 -0.105 0.000 1.083 19 L CA 1.606 56.378 54.840 -0.114 0.000 0.752 19 L CB -1.107 40.960 42.059 0.013 0.000 0.899 19 L HN 0.371 nan 8.230 nan 0.000 0.433 20 T N -1.083 113.436 114.554 -0.058 0.000 2.821 20 T HA -0.212 3.877 4.350 -0.436 0.000 0.267 20 T C 1.803 176.503 174.700 -0.001 0.000 1.046 20 T CA 1.274 63.370 62.100 -0.006 0.000 1.139 20 T CB -0.061 68.812 68.868 0.009 0.000 0.871 20 T HN 0.348 nan 8.240 nan 0.000 0.454 21 E N 0.474 120.650 120.200 -0.041 0.000 2.072 21 E HA -0.047 4.042 4.350 -0.436 0.000 0.191 21 E C 2.126 178.704 176.600 -0.036 0.000 0.985 21 E CA 0.677 57.068 56.400 -0.015 0.000 0.801 21 E CB -0.127 29.553 29.700 -0.033 0.000 0.750 21 E HN 0.415 nan 8.360 nan 0.000 0.452 22 L N 0.236 121.339 121.223 -0.200 0.000 2.083 22 L HA -0.169 3.910 4.340 -0.436 0.000 0.209 22 L C 2.589 179.329 176.870 -0.217 0.000 1.083 22 L CA 0.987 55.598 54.840 -0.382 0.000 0.752 22 L CB -0.413 41.059 42.059 -0.978 0.000 0.899 22 L HN 0.198 nan 8.230 nan 0.000 0.433 23 A N 0.295 123.054 122.820 -0.101 0.000 1.877 23 A HA -0.216 3.843 4.320 -0.436 0.000 0.216 23 A C 2.030 179.838 177.584 0.372 0.000 1.186 23 A CA 1.904 54.085 52.037 0.240 0.000 0.620 23 A CB -0.575 18.540 19.000 0.192 0.000 0.822 23 A HN 0.430 nan 8.150 nan 0.000 0.443 24 N N -1.033 117.816 118.700 0.248 0.000 2.223 24 N HA -0.135 4.344 4.740 -0.436 0.000 0.185 24 N C 1.401 176.993 175.510 0.137 0.000 1.016 24 N CA 1.502 54.663 53.050 0.185 0.000 0.863 24 N CB -0.576 37.995 38.487 0.140 0.000 0.983 24 N HN 0.610 nan 8.380 nan 0.000 0.429 25 F N 2.337 122.307 119.950 0.033 0.000 2.146 25 F HA -0.046 4.219 4.527 -0.437 0.000 0.298 25 F C 2.093 177.919 175.800 0.043 0.000 1.096 25 F CA 1.129 59.142 58.000 0.021 0.000 1.275 25 F CB 0.063 39.059 39.000 -0.006 0.000 1.008 25 F HN -0.137 nan 8.300 nan 0.000 0.480 26 E N 0.841 121.129 120.200 0.147 0.000 2.110 26 E HA -0.227 3.861 4.350 -0.436 0.000 0.193 26 E C 2.107 178.673 176.600 -0.058 0.000 0.988 26 E CA 1.156 57.601 56.400 0.075 0.000 0.804 26 E CB -0.432 29.468 29.700 0.334 0.000 0.745 26 E HN 0.508 nan 8.360 nan 0.000 0.458 27 K N 0.489 120.860 120.400 -0.050 0.000 2.021 27 K HA -0.067 3.992 4.320 -0.436 0.000 0.205 27 K C 1.702 178.162 176.600 -0.233 0.000 1.047 27 K CA 0.988 57.137 56.287 -0.229 0.000 0.943 27 K CB 0.142 32.293 32.500 -0.582 0.000 0.725 27 K HN -0.023 nan 8.250 nan 0.000 0.439 28 N N 0.345 118.924 118.700 -0.202 0.000 2.173 28 N HA -0.100 4.379 4.740 -0.436 0.000 0.184 28 N C 1.932 177.317 175.510 -0.208 0.000 1.025 28 N CA 1.278 54.225 53.050 -0.172 0.000 0.852 28 N CB -0.166 38.260 38.487 -0.101 0.000 0.998 28 N HN 0.030 nan 8.380 nan 0.000 0.427 29 V N 0.592 120.299 119.914 -0.345 0.000 2.374 29 V HA 0.021 3.880 4.120 -0.436 0.000 0.241 29 V C 2.033 177.886 176.094 -0.400 0.000 1.034 29 V CA 1.232 63.285 62.300 -0.411 0.000 1.037 29 V CB -0.493 30.936 31.823 -0.656 0.000 0.682 29 V HN 0.187 nan 8.190 nan 0.000 0.463 30 S N -1.156 114.228 115.700 -0.527 0.000 2.496 30 S HA -0.037 4.172 4.470 -0.436 0.000 0.224 30 S C 0.766 175.273 174.600 -0.155 0.000 0.996 30 S CA 0.119 58.149 58.200 -0.282 0.000 0.927 30 S CB -0.201 62.869 63.200 -0.215 0.000 0.774 30 S HN 0.676 nan 8.310 nan 0.000 0.524 31 Q N -0.462 119.237 119.800 -0.169 0.000 2.451 31 Q HA -0.215 3.864 4.340 -0.436 0.000 0.305 31 Q C -0.212 175.739 176.000 -0.082 0.000 1.345 31 Q CA 0.490 56.219 55.803 -0.125 0.000 0.854 31 Q CB -1.779 26.895 28.738 -0.106 0.000 1.162 31 Q HN 0.529 nan 8.270 nan 0.000 0.440 32 A N 0.528 123.316 122.820 -0.053 0.000 2.923 32 A HA 0.404 4.463 4.320 -0.436 0.000 0.343 32 A C 0.718 178.321 177.584 0.032 0.000 1.199 32 A CA -0.387 51.655 52.037 0.007 0.000 0.878 32 A CB 0.185 19.226 19.000 0.068 0.000 1.104 32 A HN 0.389 nan 8.150 nan 0.000 0.483 33 I N 0.964 121.495 120.570 -0.064 0.000 2.248 33 I HA -0.247 3.662 4.170 -0.436 0.000 0.248 33 I C 1.975 178.109 176.117 0.029 0.000 1.107 33 I CA 1.930 63.201 61.300 -0.049 0.000 1.373 33 I CB -0.165 37.714 38.000 -0.203 0.000 1.055 33 I HN 0.700 nan 8.210 nan 0.000 0.418 34 H N 0.405 119.547 119.070 0.119 0.000 2.428 34 H HA -0.012 4.282 4.556 -0.437 0.000 0.296 34 H C 2.158 177.527 175.328 0.069 0.000 1.062 34 H CA 1.064 57.161 56.048 0.081 0.000 1.350 34 H CB -0.159 29.627 29.762 0.041 0.000 1.403 34 H HN 0.406 nan 8.280 nan 0.000 0.533 35 K N 0.206 120.726 120.400 0.199 0.000 2.103 35 K HA -0.129 3.930 4.320 -0.436 0.000 0.204 35 K C 2.067 178.814 176.600 0.245 0.000 1.052 35 K CA 0.693 57.068 56.287 0.147 0.000 0.945 35 K CB -0.133 32.490 32.500 0.205 0.000 0.722 35 K HN 0.188 nan 8.250 nan 0.000 0.443 36 Y N 2.771 123.168 120.300 0.163 0.000 2.081 36 Y HA -0.273 4.017 4.550 -0.434 0.000 0.280 36 Y C 1.705 177.700 175.900 0.158 0.000 1.163 36 Y CA 1.650 59.855 58.100 0.175 0.000 1.135 36 Y CB -0.432 38.077 38.460 0.082 0.000 0.970 36 Y HN 0.062 nan 8.280 nan 0.000 0.498 37 N N 0.576 119.216 118.700 -0.099 0.000 2.244 37 N HA -0.120 4.359 4.740 -0.436 0.000 0.183 37 N C 2.012 177.459 175.510 -0.105 0.000 1.016 37 N CA 1.252 54.178 53.050 -0.207 0.000 0.866 37 N CB -0.634 37.843 38.487 -0.016 0.000 0.980 37 N HN 0.554 nan 8.380 nan 0.000 0.430 38 A N 0.572 123.357 122.820 -0.058 0.000 1.883 38 A HA -0.170 3.889 4.320 -0.436 0.000 0.217 38 A C 1.877 179.377 177.584 -0.139 0.000 1.186 38 A CA 1.181 53.142 52.037 -0.126 0.000 0.624 38 A CB -0.882 17.990 19.000 -0.214 0.000 0.822 38 A HN 0.251 nan 8.150 nan 0.000 0.444 39 Y N -0.320 119.957 120.300 -0.038 0.000 2.200 39 Y HA -0.094 4.193 4.550 -0.437 0.000 0.290 39 Y C 2.667 178.516 175.900 -0.084 0.000 1.137 39 Y CA 1.410 59.486 58.100 -0.039 0.000 1.163 39 Y CB -0.335 38.126 38.460 0.002 0.000 0.988 39 Y HN 0.208 nan 8.280 nan 0.000 0.518 40 R N 0.302 120.795 120.500 -0.012 0.000 2.073 40 R HA -0.206 3.873 4.340 -0.436 0.000 0.234 40 R C 2.309 178.581 176.300 -0.048 0.000 1.134 40 R CA 1.739 57.781 56.100 -0.098 0.000 0.952 40 R CB -0.318 29.803 30.300 -0.298 0.000 0.850 40 R HN 0.308 nan 8.270 nan 0.000 0.433 41 K N 0.717 121.087 120.400 -0.051 0.000 2.009 41 K HA -0.146 3.913 4.320 -0.436 0.000 0.210 41 K C 2.088 178.682 176.600 -0.011 0.000 1.049 41 K CA 1.619 57.891 56.287 -0.025 0.000 0.929 41 K CB -0.182 32.301 32.500 -0.028 0.000 0.714 41 K HN 0.129 nan 8.250 nan 0.000 0.440 42 A N 1.116 123.930 122.820 -0.009 0.000 1.908 42 A HA -0.143 3.916 4.320 -0.436 0.000 0.218 42 A C 2.389 179.977 177.584 0.008 0.000 1.181 42 A CA 2.099 54.135 52.037 -0.003 0.000 0.627 42 A CB -0.975 18.032 19.000 0.012 0.000 0.818 42 A HN 0.556 nan 8.150 nan 0.000 0.445 43 A N -0.978 121.855 122.820 0.022 0.000 1.902 43 A HA -0.108 3.950 4.320 -0.436 0.000 0.217 43 A C 2.488 180.078 177.584 0.010 0.000 1.181 43 A CA 2.222 54.266 52.037 0.012 0.000 0.623 43 A CB -0.968 18.039 19.000 0.012 0.000 0.818 43 A HN 0.566 nan 8.150 nan 0.000 0.443 44 S N -0.987 114.718 115.700 0.009 0.000 2.356 44 S HA -0.128 4.081 4.470 -0.436 0.000 0.223 44 S C 1.931 176.544 174.600 0.022 0.000 1.032 44 S CA 1.574 59.784 58.200 0.017 0.000 1.005 44 S CB -0.496 62.717 63.200 0.020 0.000 0.867 44 S HN 0.360 nan 8.310 nan 0.000 0.449 45 V N 1.402 121.324 119.914 0.014 0.000 2.490 45 V HA -0.058 3.801 4.120 -0.436 0.000 0.250 45 V C 2.020 178.127 176.094 0.022 0.000 1.061 45 V CA 1.742 64.050 62.300 0.014 0.000 1.064 45 V CB -0.381 31.438 31.823 -0.007 0.000 0.670 45 V HN 0.557 nan 8.190 nan 0.000 0.461 46 I N -0.185 120.392 120.570 0.012 0.000 2.406 46 I HA -0.086 3.822 4.170 -0.436 0.000 0.249 46 I C 2.557 178.724 176.117 0.083 0.000 1.122 46 I CA 1.113 62.431 61.300 0.029 0.000 1.431 46 I CB -0.492 37.508 38.000 0.000 0.000 1.087 46 I HN 0.321 nan 8.210 nan 0.000 0.424 47 A N 0.472 123.322 122.820 0.050 0.000 2.019 47 A HA -0.237 3.822 4.320 -0.436 0.000 0.219 47 A C 2.316 179.930 177.584 0.049 0.000 1.164 47 A CA 1.578 53.642 52.037 0.044 0.000 0.644 47 A CB -0.390 18.624 19.000 0.024 0.000 0.805 47 A HN 0.324 nan 8.150 nan 0.000 0.449 48 K N -2.050 118.385 120.400 0.059 0.000 2.361 48 K HA -0.010 4.048 4.320 -0.436 0.000 0.196 48 K C -0.178 176.467 176.600 0.076 0.000 1.039 48 K CA -0.284 56.030 56.287 0.045 0.000 1.001 48 K CB -0.072 32.449 32.500 0.036 0.000 0.795 48 K HN 0.384 nan 8.250 nan 0.000 0.495 49 Y N 3.258 123.537 120.300 -0.035 0.000 2.650 49 Y HA 0.031 4.318 4.550 -0.439 0.000 0.331 49 Y C -1.921 173.925 175.900 -0.090 0.000 1.165 49 Y CA -2.402 55.670 58.100 -0.047 0.000 1.473 49 Y CB 0.950 39.412 38.460 0.004 0.000 1.224 49 Y HN 0.086 nan 8.280 nan 0.000 0.533 50 P HA 0.013 nan 4.420 nan 0.000 0.258 50 P C -0.928 175.921 177.300 -0.751 0.000 1.403 50 P CA 0.847 63.614 63.100 -0.555 0.000 0.826 50 P CB 0.081 31.457 31.700 -0.540 0.000 1.414 51 H N -0.512 118.225 119.070 -0.556 0.000 2.851 51 H HA 0.289 4.586 4.556 -0.432 0.000 0.372 51 H C -0.235 175.063 175.328 -0.051 0.000 1.158 51 H CA -0.930 54.904 56.048 -0.357 0.000 1.159 51 H CB 2.133 31.583 29.762 -0.520 0.000 1.757 51 H HN -0.079 nan 8.280 nan 0.000 0.546 52 K N 3.370 123.860 120.400 0.150 0.000 2.315 52 K HA 0.199 4.258 4.320 -0.436 0.000 0.291 52 K C 0.030 176.746 176.600 0.192 0.000 1.074 52 K CA -0.326 56.049 56.287 0.146 0.000 0.936 52 K CB -0.088 32.468 32.500 0.094 0.000 1.049 52 K HN 0.451 nan 8.250 nan 0.000 0.471 53 I N 5.044 125.760 120.570 0.243 0.000 2.845 53 I HA -0.165 3.744 4.170 -0.436 0.000 0.296 53 I C 1.061 177.262 176.117 0.140 0.000 1.216 53 I CA 0.773 62.205 61.300 0.220 0.000 1.438 53 I CB 0.539 38.640 38.000 0.167 0.000 1.342 53 I HN 0.715 nan 8.210 nan 0.000 0.577 54 K N 3.330 123.798 120.400 0.112 0.000 2.399 54 K HA 0.140 4.199 4.320 -0.436 0.000 0.196 54 K C 0.038 176.675 176.600 0.062 0.000 1.103 54 K CA 0.177 56.509 56.287 0.075 0.000 0.986 54 K CB 0.534 33.066 32.500 0.053 0.000 0.952 54 K HN 0.784 nan 8.250 nan 0.000 0.541 55 S N -2.038 113.698 115.700 0.060 0.000 2.588 55 S HA 0.363 4.572 4.470 -0.436 0.000 0.269 55 S C 0.847 175.469 174.600 0.037 0.000 1.157 55 S CA -0.564 57.664 58.200 0.046 0.000 0.824 55 S CB 1.198 64.417 63.200 0.032 0.000 1.126 55 S HN 0.057 nan 8.310 nan 0.000 0.464 56 G N 0.966 109.787 108.800 0.035 0.000 2.418 56 G HA2 0.055 3.754 3.960 -0.436 0.000 0.217 56 G HA3 0.055 3.754 3.960 -0.436 0.000 0.217 56 G C 1.520 176.423 174.900 0.004 0.000 1.158 56 G CA 1.093 46.207 45.100 0.023 0.000 0.771 56 G HN 1.364 nan 8.290 nan 0.000 0.545 57 A N 0.853 123.678 122.820 0.008 0.000 1.892 57 A HA -0.142 3.917 4.320 -0.436 0.000 0.218 57 A C 2.172 179.750 177.584 -0.010 0.000 1.188 57 A CA 2.162 54.200 52.037 0.000 0.000 0.631 57 A CB -0.595 18.409 19.000 0.007 0.000 0.822 57 A HN 0.498 nan 8.150 nan 0.000 0.447 58 E N -0.300 119.898 120.200 -0.003 0.000 2.118 58 E HA -0.145 3.944 4.350 -0.436 0.000 0.195 58 E C 2.056 178.604 176.600 -0.086 0.000 0.992 58 E CA 1.082 57.477 56.400 -0.009 0.000 0.804 58 E CB -0.237 29.485 29.700 0.036 0.000 0.741 58 E HN 0.563 nan 8.360 nan 0.000 0.458 59 A N 1.208 123.976 122.820 -0.087 0.000 1.929 59 A HA -0.120 3.939 4.320 -0.436 0.000 0.216 59 A C 2.071 179.585 177.584 -0.117 0.000 1.176 59 A CA 1.258 53.208 52.037 -0.145 0.000 0.628 59 A CB -0.343 18.609 19.000 -0.081 0.000 0.816 59 A HN 0.154 nan 8.150 nan 0.000 0.444 60 K N 0.112 120.473 120.400 -0.064 0.000 2.442 60 K HA -0.106 3.953 4.320 -0.436 0.000 0.198 60 K C 1.578 178.147 176.600 -0.050 0.000 1.044 60 K CA 1.153 57.412 56.287 -0.047 0.000 0.948 60 K CB -0.105 32.380 32.500 -0.025 0.000 0.762 60 K HN 0.437 nan 8.250 nan 0.000 0.472 61 K N 0.201 120.563 120.400 -0.064 0.000 2.288 61 K HA 0.017 4.075 4.320 -0.436 0.000 0.201 61 K C 0.388 176.953 176.600 -0.058 0.000 1.048 61 K CA 0.359 56.617 56.287 -0.047 0.000 0.956 61 K CB 0.069 32.550 32.500 -0.033 0.000 0.746 61 K HN 0.150 nan 8.250 nan 0.000 0.461 62 L N 3.029 124.188 121.223 -0.107 0.000 2.395 62 L HA 0.203 4.282 4.340 -0.436 0.000 0.269 62 L C -2.071 174.766 176.870 -0.055 0.000 1.133 62 L CA -2.192 52.591 54.840 -0.096 0.000 0.812 62 L CB 0.260 42.218 42.059 -0.168 0.000 1.125 62 L HN -0.078 nan 8.230 nan 0.000 0.452 63 P HA 0.116 nan 4.420 nan 0.000 0.276 63 P C 0.557 177.844 177.300 -0.023 0.000 1.235 63 P CA 0.379 63.469 63.100 -0.016 0.000 0.772 63 P CB 1.490 33.192 31.700 0.004 0.000 0.871 64 G N 1.841 110.625 108.800 -0.028 0.000 2.238 64 G HA2 -0.176 3.522 3.960 -0.436 0.000 0.217 64 G HA3 -0.176 3.522 3.960 -0.436 0.000 0.217 64 G C -0.247 174.623 174.900 -0.049 0.000 0.996 64 G CA -0.169 44.909 45.100 -0.036 0.000 0.632 64 G HN 0.525 nan 8.290 nan 0.000 0.503 65 V N 2.049 121.935 119.914 -0.047 0.000 2.311 65 V HA 0.722 4.581 4.120 -0.436 0.000 0.275 65 V C 1.070 177.139 176.094 -0.041 0.000 1.022 65 V CA 0.195 62.467 62.300 -0.047 0.000 0.830 65 V CB 0.783 32.574 31.823 -0.055 0.000 1.012 65 V HN 0.688 nan 8.190 nan 0.000 0.452 66 G N 3.071 111.846 108.800 -0.042 0.000 2.736 66 G HA2 0.359 4.058 3.960 -0.436 0.000 0.229 66 G HA3 0.359 4.058 3.960 -0.436 0.000 0.229 66 G C 0.960 175.848 174.900 -0.019 0.000 1.380 66 G CA 0.385 45.465 45.100 -0.033 0.000 1.040 66 G HN 0.492 nan 8.290 nan 0.000 0.568 67 T N 0.718 115.264 114.554 -0.014 0.000 2.708 67 T HA -0.074 4.015 4.350 -0.436 0.000 0.266 67 T C 2.412 177.116 174.700 0.008 0.000 1.037 67 T CA 1.184 63.283 62.100 -0.002 0.000 1.146 67 T CB -0.110 68.758 68.868 -0.000 0.000 0.865 67 T HN 0.212 nan 8.240 nan 0.000 0.435 68 K N 1.187 121.590 120.400 0.005 0.000 2.032 68 K HA 0.062 4.121 4.320 -0.436 0.000 0.209 68 K C 2.251 178.880 176.600 0.049 0.000 1.048 68 K CA 1.144 57.446 56.287 0.026 0.000 0.927 68 K CB -0.753 31.758 32.500 0.018 0.000 0.712 68 K HN 0.403 nan 8.250 nan 0.000 0.441 69 I N 0.867 121.459 120.570 0.036 0.000 2.439 69 I HA -0.196 3.713 4.170 -0.436 0.000 0.251 69 I C 2.407 178.553 176.117 0.048 0.000 1.139 69 I CA 0.795 62.137 61.300 0.069 0.000 1.438 69 I CB -0.385 37.644 38.000 0.048 0.000 1.085 69 I HN 0.030 nan 8.210 nan 0.000 0.427 70 A N 0.570 123.405 122.820 0.025 0.000 1.902 70 A HA -0.257 3.802 4.320 -0.436 0.000 0.217 70 A C 2.267 179.873 177.584 0.037 0.000 1.181 70 A CA 1.825 53.875 52.037 0.021 0.000 0.623 70 A CB -0.590 18.415 19.000 0.008 0.000 0.818 70 A HN 0.413 nan 8.150 nan 0.000 0.443 71 E N -0.326 119.897 120.200 0.038 0.000 2.077 71 E HA -0.182 3.906 4.350 -0.436 0.000 0.193 71 E C 2.011 178.647 176.600 0.060 0.000 0.989 71 E CA 1.340 57.766 56.400 0.043 0.000 0.800 71 E CB -0.056 29.667 29.700 0.038 0.000 0.746 71 E HN 0.594 nan 8.360 nan 0.000 0.452 72 K N 0.078 120.520 120.400 0.071 0.000 2.148 72 K HA -0.092 3.967 4.320 -0.436 0.000 0.204 72 K C 2.080 178.748 176.600 0.114 0.000 1.050 72 K CA 0.878 57.217 56.287 0.087 0.000 0.942 72 K CB -0.016 32.538 32.500 0.088 0.000 0.724 72 K HN 0.210 nan 8.250 nan 0.000 0.446 73 I N 1.365 121.993 120.570 0.097 0.000 2.315 73 I HA -0.260 3.648 4.170 -0.436 0.000 0.248 73 I C 1.714 177.923 176.117 0.153 0.000 1.117 73 I CA 1.099 62.474 61.300 0.125 0.000 1.404 73 I CB -0.231 37.814 38.000 0.075 0.000 1.071 73 I HN 0.146 nan 8.210 nan 0.000 0.419 74 D N 0.589 121.049 120.400 0.100 0.000 2.117 74 D HA -0.213 4.166 4.640 -0.436 0.000 0.198 74 D C 1.999 178.344 176.300 0.076 0.000 0.982 74 D CA 1.174 55.220 54.000 0.076 0.000 0.828 74 D CB -0.157 40.673 40.800 0.049 0.000 0.967 74 D HN 0.397 nan 8.370 nan 0.000 0.464 75 E N -0.294 119.957 120.200 0.086 0.000 2.085 75 E HA -0.196 3.893 4.350 -0.436 0.000 0.194 75 E C 2.046 178.697 176.600 0.084 0.000 0.994 75 E CA 0.644 57.086 56.400 0.071 0.000 0.801 75 E CB -0.165 29.580 29.700 0.075 0.000 0.743 75 E HN 0.160 nan 8.360 nan 0.000 0.453 76 F N 1.093 121.048 119.950 0.008 0.000 2.134 76 F HA -0.141 4.126 4.527 -0.434 0.000 0.299 76 F C 1.924 177.730 175.800 0.011 0.000 1.097 76 F CA 1.257 59.262 58.000 0.008 0.000 1.264 76 F CB -0.114 38.893 39.000 0.011 0.000 1.001 76 F HN 0.003 nan 8.300 nan 0.000 0.479 77 L N -0.450 120.807 121.223 0.057 0.000 2.093 77 L HA -0.172 3.906 4.340 -0.436 0.000 0.208 77 L C 2.739 179.550 176.870 -0.098 0.000 1.085 77 L CA 1.045 55.870 54.840 -0.025 0.000 0.755 77 L CB -1.152 40.949 42.059 0.070 0.000 0.904 77 L HN 0.241 nan 8.230 nan 0.000 0.435 78 A N 0.241 123.024 122.820 -0.062 0.000 1.841 78 A HA -0.195 3.863 4.320 -0.436 0.000 0.214 78 A C 2.400 179.924 177.584 -0.100 0.000 1.195 78 A CA 2.339 54.340 52.037 -0.060 0.000 0.611 78 A CB -0.916 18.068 19.000 -0.026 0.000 0.835 78 A HN 0.473 nan 8.150 nan 0.000 0.443 79 T N -4.946 109.534 114.554 -0.123 0.000 3.044 79 T HA 0.407 4.495 4.350 -0.436 0.000 0.255 79 T C 1.403 175.967 174.700 -0.228 0.000 1.073 79 T CA 1.202 63.222 62.100 -0.133 0.000 1.125 79 T CB 0.193 69.013 68.868 -0.080 0.000 0.908 79 T HN 1.833 nan 8.240 nan 0.000 0.480 80 G N 2.062 110.595 108.800 -0.446 0.000 2.132 80 G HA2 -0.182 3.516 3.960 -0.436 0.000 0.234 80 G HA3 -0.182 3.516 3.960 -0.436 0.000 0.234 80 G C -0.127 174.431 174.900 -0.571 0.000 0.989 80 G CA 0.383 45.051 45.100 -0.720 0.000 0.676 80 G HN 1.022 nan 8.290 nan 0.000 0.522 81 K N -2.099 118.132 120.400 -0.281 0.000 2.614 81 K HA 0.812 4.870 4.320 -0.436 0.000 0.293 81 K C -1.975 174.738 176.600 0.189 0.000 1.045 81 K CA -1.340 55.008 56.287 0.101 0.000 0.880 81 K CB 1.148 33.669 32.500 0.035 0.000 1.552 81 K HN 0.604 nan 8.250 nan 0.000 0.404 82 L N 1.520 122.842 121.223 0.165 0.000 2.381 82 L HA 0.494 4.573 4.340 -0.436 0.000 0.274 82 L C 0.728 177.619 176.870 0.034 0.000 0.988 82 L CA -0.309 54.591 54.840 0.101 0.000 0.824 82 L CB 1.872 43.981 42.059 0.083 0.000 1.263 82 L HN 0.774 nan 8.230 nan 0.000 0.410 83 R N 2.051 122.561 120.500 0.017 0.000 2.081 83 R HA -0.126 3.952 4.340 -0.436 0.000 0.235 83 R C 1.684 177.967 176.300 -0.029 0.000 1.131 83 R CA 1.726 57.824 56.100 -0.004 0.000 0.960 83 R CB -0.073 30.226 30.300 -0.002 0.000 0.856 83 R HN 0.613 nan 8.270 nan 0.000 0.436 84 K N 1.079 121.454 120.400 -0.043 0.000 2.074 84 K HA -0.168 3.891 4.320 -0.436 0.000 0.209 84 K C 1.905 178.416 176.600 -0.149 0.000 1.048 84 K CA 1.371 57.601 56.287 -0.095 0.000 0.926 84 K CB -0.061 32.378 32.500 -0.100 0.000 0.713 84 K HN 0.163 nan 8.250 nan 0.000 0.444 85 L N 0.665 121.818 121.223 -0.117 0.000 2.179 85 L HA -0.107 3.972 4.340 -0.436 0.000 0.208 85 L C 2.457 179.285 176.870 -0.070 0.000 1.096 85 L CA 0.658 55.425 54.840 -0.122 0.000 0.779 85 L CB -0.274 41.738 42.059 -0.078 0.000 0.922 85 L HN 0.205 nan 8.230 nan 0.000 0.443 86 E N 0.720 120.898 120.200 -0.038 0.000 2.058 86 E HA -0.229 3.860 4.350 -0.436 0.000 0.194 86 E C 2.104 178.689 176.600 -0.025 0.000 0.997 86 E CA 1.305 57.694 56.400 -0.018 0.000 0.801 86 E CB -0.081 29.615 29.700 -0.007 0.000 0.746 86 E HN 0.487 nan 8.360 nan 0.000 0.450 87 K N 0.273 120.648 120.400 -0.041 0.000 2.097 87 K HA -0.006 4.053 4.320 -0.436 0.000 0.205 87 K C 2.362 178.938 176.600 -0.040 0.000 1.050 87 K CA 0.691 56.957 56.287 -0.035 0.000 0.938 87 K CB -0.124 32.353 32.500 -0.039 0.000 0.718 87 K HN 0.106 nan 8.250 nan 0.000 0.442 88 I N 1.180 121.695 120.570 -0.092 0.000 2.286 88 I HA -0.285 3.624 4.170 -0.436 0.000 0.248 88 I C 2.368 178.490 176.117 0.008 0.000 1.115 88 I CA 1.287 62.536 61.300 -0.085 0.000 1.392 88 I CB -0.188 37.657 38.000 -0.259 0.000 1.065 88 I HN 0.156 nan 8.210 nan 0.000 0.418 89 R N 0.288 120.787 120.500 -0.002 0.000 2.092 89 R HA -0.154 3.925 4.340 -0.436 0.000 0.231 89 R C 2.238 178.553 176.300 0.025 0.000 1.119 89 R CA 1.131 57.245 56.100 0.024 0.000 0.970 89 R CB -0.316 29.994 30.300 0.016 0.000 0.864 89 R HN 0.500 nan 8.270 nan 0.000 0.440 90 Q N 0.731 120.540 119.800 0.014 0.000 2.167 90 Q HA -0.117 3.961 4.340 -0.436 0.000 0.202 90 Q C 0.125 176.139 176.000 0.024 0.000 0.970 90 Q CA 0.675 56.487 55.803 0.015 0.000 0.855 90 Q CB -0.129 28.614 28.738 0.008 0.000 0.911 90 Q HN 0.237 nan 8.270 nan 0.000 0.438 91 D N 0.955 121.376 120.400 0.035 0.000 2.412 91 D HA -0.074 4.304 4.640 -0.436 0.000 0.257 91 D C 0.307 176.640 176.300 0.055 0.000 1.217 91 D CA 0.084 54.114 54.000 0.050 0.000 0.897 91 D CB 0.604 41.450 40.800 0.076 0.000 1.132 91 D HN 0.009 nan 8.370 nan 0.000 0.493 92 D N 2.413 122.838 120.400 0.042 0.000 2.178 92 D HA -0.115 4.263 4.640 -0.436 0.000 0.202 92 D C 1.615 177.946 176.300 0.051 0.000 0.974 92 D CA 1.033 55.056 54.000 0.038 0.000 0.841 92 D CB 0.133 40.947 40.800 0.023 0.000 0.953 92 D HN 0.457 nan 8.370 nan 0.000 0.478 93 T N 0.510 115.097 114.554 0.056 0.000 2.737 93 T HA -0.088 4.001 4.350 -0.436 0.000 0.265 93 T C 2.253 176.999 174.700 0.076 0.000 1.038 93 T CA 1.167 63.303 62.100 0.059 0.000 1.144 93 T CB -0.163 68.736 68.868 0.051 0.000 0.866 93 T HN 0.027 nan 8.240 nan 0.000 0.434 94 S N 1.570 117.331 115.700 0.102 0.000 2.370 94 S HA -0.106 4.103 4.470 -0.436 0.000 0.226 94 S C 2.504 177.185 174.600 0.134 0.000 1.033 94 S CA 1.203 59.487 58.200 0.140 0.000 1.011 94 S CB -0.425 62.928 63.200 0.256 0.000 0.852 94 S HN 0.429 nan 8.310 nan 0.000 0.457 95 S N 1.705 117.476 115.700 0.118 0.000 2.356 95 S HA -0.079 4.130 4.470 -0.436 0.000 0.223 95 S C 2.254 176.936 174.600 0.136 0.000 1.032 95 S CA 1.265 59.533 58.200 0.114 0.000 1.005 95 S CB -0.456 62.788 63.200 0.073 0.000 0.867 95 S HN 0.484 nan 8.310 nan 0.000 0.449 96 S N 1.688 117.456 115.700 0.113 0.000 2.353 96 S HA -0.029 4.180 4.470 -0.436 0.000 0.222 96 S C 1.842 176.544 174.600 0.170 0.000 1.035 96 S CA 1.187 59.474 58.200 0.145 0.000 1.025 96 S CB -0.511 62.747 63.200 0.098 0.000 0.902 96 S HN 0.404 nan 8.310 nan 0.000 0.440 97 I N 2.098 122.735 120.570 0.111 0.000 2.163 97 I HA -0.246 3.663 4.170 -0.436 0.000 0.243 97 I C 2.301 178.460 176.117 0.070 0.000 1.085 97 I CA 1.043 62.387 61.300 0.074 0.000 1.347 97 I CB -0.530 37.487 38.000 0.028 0.000 1.044 97 I HN 0.273 nan 8.210 nan 0.000 0.408 98 N N 0.656 119.415 118.700 0.098 0.000 2.120 98 N HA -0.210 4.269 4.740 -0.436 0.000 0.188 98 N C 1.811 177.395 175.510 0.123 0.000 1.024 98 N CA 1.413 54.523 53.050 0.101 0.000 0.852 98 N CB -0.392 38.178 38.487 0.138 0.000 1.003 98 N HN 0.275 nan 8.380 nan 0.000 0.424 99 F N 2.066 122.042 119.950 0.044 0.000 2.075 99 F HA -0.065 4.201 4.527 -0.435 0.000 0.297 99 F C 2.183 177.996 175.800 0.021 0.000 1.113 99 F CA 1.103 59.127 58.000 0.040 0.000 1.218 99 F CB -0.642 38.361 39.000 0.006 0.000 0.984 99 F HN -0.076 nan 8.300 nan 0.000 0.472 100 L N 0.176 121.272 121.223 -0.211 0.000 2.079 100 L HA -0.250 3.828 4.340 -0.436 0.000 0.210 100 L C 2.439 179.183 176.870 -0.211 0.000 1.081 100 L CA 1.904 56.569 54.840 -0.291 0.000 0.752 100 L CB -1.475 40.574 42.059 -0.017 0.000 0.896 100 L HN 0.376 nan 8.230 nan 0.000 0.433 101 T N -3.174 111.317 114.554 -0.105 0.000 3.098 101 T HA -0.138 3.950 4.350 -0.436 0.000 0.266 101 T C 1.753 176.422 174.700 -0.052 0.000 1.145 101 T CA 0.588 62.651 62.100 -0.062 0.000 1.092 101 T CB -0.292 68.550 68.868 -0.043 0.000 0.908 101 T HN 0.336 nan 8.240 nan 0.000 0.526 102 R N 0.463 120.905 120.500 -0.097 0.000 2.276 102 R HA 0.214 4.293 4.340 -0.436 0.000 0.203 102 R C 0.076 176.448 176.300 0.121 0.000 1.017 102 R CA -0.008 56.106 56.100 0.024 0.000 1.010 102 R CB 0.026 30.371 30.300 0.075 0.000 0.900 102 R HN 0.317 nan 8.270 nan 0.000 0.469 103 V N 1.417 121.331 119.914 -0.001 0.000 2.461 103 V HA 0.023 3.881 4.120 -0.436 0.000 0.275 103 V C 0.510 176.669 176.094 0.107 0.000 1.047 103 V CA -0.340 62.010 62.300 0.084 0.000 0.955 103 V CB 1.542 33.315 31.823 -0.084 0.000 0.988 103 V HN 0.115 nan 8.190 nan 0.000 0.471 104 S N 4.064 119.899 115.700 0.224 0.000 2.544 104 S HA 0.394 4.603 4.470 -0.436 0.000 0.290 104 S C 1.271 175.947 174.600 0.127 0.000 1.276 104 S CA 0.820 59.179 58.200 0.265 0.000 1.075 104 S CB -0.139 63.338 63.200 0.462 0.000 0.849 104 S HN 1.656 nan 8.310 nan 0.000 0.494 105 G N 4.166 112.824 108.800 -0.238 0.000 2.238 105 G HA2 -0.187 3.511 3.960 -0.436 0.000 0.217 105 G HA3 -0.187 3.511 3.960 -0.436 0.000 0.217 105 G C 0.108 174.875 174.900 -0.221 0.000 0.996 105 G CA -0.035 44.685 45.100 -0.632 0.000 0.632 105 G HN 0.717 nan 8.290 nan 0.000 0.503 106 I N 2.506 123.028 120.570 -0.080 0.000 2.307 106 I HA 0.551 4.460 4.170 -0.436 0.000 0.289 106 I C 1.167 177.263 176.117 -0.036 0.000 1.021 106 I CA -0.086 61.214 61.300 0.001 0.000 1.224 106 I CB 1.177 39.213 38.000 0.060 0.000 1.376 106 I HN 0.200 nan 8.210 nan 0.000 0.470 107 G N 6.311 115.077 108.800 -0.056 0.000 2.642 107 G HA2 0.382 4.080 3.960 -0.436 0.000 0.291 107 G HA3 0.382 4.080 3.960 -0.436 0.000 0.291 107 G C -2.120 172.736 174.900 -0.073 0.000 1.345 107 G CA -1.085 43.971 45.100 -0.074 0.000 1.043 107 G HN 0.317 nan 8.290 nan 0.000 0.528 108 P HA -0.113 nan 4.420 nan 0.000 0.216 108 P C 2.186 179.429 177.300 -0.094 0.000 1.150 108 P CA 1.838 64.879 63.100 -0.098 0.000 0.837 108 P CB 0.249 31.874 31.700 -0.125 0.000 0.786 109 S N -0.951 114.687 115.700 -0.103 0.000 2.345 109 S HA -0.102 4.106 4.470 -0.436 0.000 0.219 109 S C 2.016 176.522 174.600 -0.156 0.000 1.031 109 S CA 1.283 59.413 58.200 -0.116 0.000 0.984 109 S CB -1.104 62.030 63.200 -0.110 0.000 0.874 109 S HN 0.048 nan 8.310 nan 0.000 0.451 110 A N 1.497 124.211 122.820 -0.176 0.000 1.940 110 A HA 0.142 4.201 4.320 -0.436 0.000 0.219 110 A C 2.440 179.869 177.584 -0.257 0.000 1.176 110 A CA 1.987 53.833 52.037 -0.318 0.000 0.631 110 A CB -1.386 17.491 19.000 -0.205 0.000 0.814 110 A HN 0.763 nan 8.150 nan 0.000 0.446 111 A N -0.243 122.559 122.820 -0.029 0.000 1.877 111 A HA -0.187 3.871 4.320 -0.436 0.000 0.216 111 A C 2.261 179.871 177.584 0.044 0.000 1.186 111 A CA 1.853 53.947 52.037 0.095 0.000 0.620 111 A CB -0.523 18.501 19.000 0.041 0.000 0.822 111 A HN 0.564 nan 8.150 nan 0.000 0.443 112 R N -0.192 120.288 120.500 -0.034 0.000 2.096 112 R HA -0.156 3.922 4.340 -0.436 0.000 0.235 112 R C 2.258 178.525 176.300 -0.054 0.000 1.127 112 R CA 1.901 57.980 56.100 -0.035 0.000 0.968 112 R CB -0.246 30.019 30.300 -0.059 0.000 0.861 112 R HN 0.564 nan 8.270 nan 0.000 0.440 113 K N -0.399 119.914 120.400 -0.145 0.000 2.002 113 K HA -0.156 3.903 4.320 -0.436 0.000 0.209 113 K C 1.826 178.349 176.600 -0.129 0.000 1.048 113 K CA 1.711 57.881 56.287 -0.196 0.000 0.930 113 K CB -0.191 32.098 32.500 -0.350 0.000 0.714 113 K HN 0.058 nan 8.250 nan 0.000 0.438 114 F N 1.004 120.940 119.950 -0.024 0.000 2.091 114 F HA -0.216 4.049 4.527 -0.436 0.000 0.299 114 F C 2.308 178.102 175.800 -0.010 0.000 1.103 114 F CA 0.962 58.951 58.000 -0.019 0.000 1.228 114 F CB -0.934 38.052 39.000 -0.024 0.000 0.984 114 F HN -0.148 nan 8.300 nan 0.000 0.477 115 V N -0.068 119.956 119.914 0.183 0.000 2.568 115 V HA -0.269 3.590 4.120 -0.436 0.000 0.253 115 V C 1.712 177.846 176.094 0.066 0.000 1.072 115 V CA 1.960 64.324 62.300 0.106 0.000 1.084 115 V CB -0.606 31.264 31.823 0.079 0.000 0.676 115 V HN 0.234 nan 8.190 nan 0.000 0.469 116 D N -0.165 120.262 120.400 0.045 0.000 2.312 116 D HA -0.078 4.301 4.640 -0.436 0.000 0.211 116 D C 1.929 178.248 176.300 0.031 0.000 0.964 116 D CA 0.727 54.740 54.000 0.022 0.000 0.877 116 D CB 0.017 40.814 40.800 -0.006 0.000 0.924 116 D HN 0.583 nan 8.370 nan 0.000 0.515 117 E N -0.916 119.320 120.200 0.060 0.000 2.481 117 E HA 0.271 4.360 4.350 -0.436 0.000 0.198 117 E C 1.129 177.764 176.600 0.059 0.000 1.027 117 E CA 0.244 56.682 56.400 0.064 0.000 0.900 117 E CB 0.864 30.625 29.700 0.102 0.000 0.993 117 E HN 0.176 nan 8.360 nan 0.000 0.482 118 G N 1.828 110.663 108.800 0.058 0.000 2.175 118 G HA2 -0.265 3.433 3.960 -0.436 0.000 0.244 118 G HA3 -0.265 3.433 3.960 -0.436 0.000 0.244 118 G C 0.246 175.168 174.900 0.037 0.000 0.982 118 G CA -0.264 44.859 45.100 0.039 0.000 0.641 118 G HN 0.238 nan 8.290 nan 0.000 0.527 119 I N 0.927 121.535 120.570 0.063 0.000 2.269 119 I HA 0.299 4.207 4.170 -0.436 0.000 0.293 119 I C 1.084 177.224 176.117 0.040 0.000 1.106 119 I CA -0.007 61.308 61.300 0.026 0.000 1.248 119 I CB 0.855 38.859 38.000 0.008 0.000 1.444 119 I HN 0.078 nan 8.210 nan 0.000 0.497 120 K N 2.957 123.371 120.400 0.022 0.000 2.440 120 K HA 0.152 4.211 4.320 -0.436 0.000 0.207 120 K C 0.493 177.125 176.600 0.054 0.000 1.112 120 K CA 0.072 56.389 56.287 0.050 0.000 1.036 120 K CB 0.970 33.490 32.500 0.034 0.000 0.935 120 K HN 0.684 nan 8.250 nan 0.000 0.564 121 T N -2.547 112.011 114.554 0.007 0.000 2.864 121 T HA 0.257 4.345 4.350 -0.436 0.000 0.289 121 T C 0.691 175.406 174.700 0.025 0.000 1.082 121 T CA -0.871 61.211 62.100 -0.030 0.000 1.009 121 T CB 1.322 70.117 68.868 -0.122 0.000 1.234 121 T HN -0.102 nan 8.240 nan 0.000 0.526 122 L N 1.434 122.665 121.223 0.014 0.000 2.083 122 L HA 0.114 4.192 4.340 -0.436 0.000 0.209 122 L C 3.036 179.859 176.870 -0.079 0.000 1.083 122 L CA 2.911 57.737 54.840 -0.023 0.000 0.752 122 L CB -1.338 40.691 42.059 -0.051 0.000 0.899 122 L HN 1.041 nan 8.230 nan 0.000 0.433 123 E N -0.795 119.359 120.200 -0.077 0.000 2.077 123 E HA -0.253 3.836 4.350 -0.436 0.000 0.193 123 E C 1.858 178.413 176.600 -0.075 0.000 0.989 123 E CA 1.640 57.997 56.400 -0.071 0.000 0.800 123 E CB -0.952 28.710 29.700 -0.064 0.000 0.746 123 E HN 0.648 nan 8.360 nan 0.000 0.452 124 D N 0.308 120.663 120.400 -0.076 0.000 2.117 124 D HA -0.068 4.310 4.640 -0.436 0.000 0.197 124 D C 2.170 178.395 176.300 -0.125 0.000 0.987 124 D CA 0.964 54.915 54.000 -0.082 0.000 0.829 124 D CB -0.235 40.524 40.800 -0.068 0.000 0.961 124 D HN 0.418 nan 8.370 nan 0.000 0.460 125 L N 0.492 121.617 121.223 -0.162 0.000 2.017 125 L HA -0.155 3.924 4.340 -0.436 0.000 0.208 125 L C 2.682 179.445 176.870 -0.177 0.000 1.073 125 L CA 1.188 55.887 54.840 -0.235 0.000 0.745 125 L CB -0.276 41.623 42.059 -0.266 0.000 0.894 125 L HN -0.051 nan 8.230 nan 0.000 0.432 126 R N 0.718 121.136 120.500 -0.137 0.000 2.083 126 R HA -0.192 3.887 4.340 -0.436 0.000 0.237 126 R C 2.214 178.460 176.300 -0.090 0.000 1.137 126 R CA 1.822 57.856 56.100 -0.110 0.000 0.951 126 R CB -0.333 29.912 30.300 -0.091 0.000 0.851 126 R HN 0.456 nan 8.270 nan 0.000 0.434 127 K N -0.203 120.149 120.400 -0.079 0.000 2.504 127 K HA -0.012 4.046 4.320 -0.436 0.000 0.195 127 K C 0.614 177.179 176.600 -0.058 0.000 1.036 127 K CA 1.049 57.300 56.287 -0.060 0.000 0.984 127 K CB 0.184 32.654 32.500 -0.050 0.000 0.788 127 K HN 0.059 nan 8.250 nan 0.000 0.488 128 N N 1.535 120.187 118.700 -0.080 0.000 2.401 128 N HA 0.065 4.543 4.740 -0.436 0.000 0.264 128 N C -0.035 175.429 175.510 -0.075 0.000 1.238 128 N CA -0.023 52.985 53.050 -0.070 0.000 0.889 128 N CB 0.807 39.243 38.487 -0.084 0.000 1.196 128 N HN 0.307 nan 8.380 nan 0.000 0.511 129 E N 0.986 121.142 120.200 -0.073 0.000 2.147 129 E HA -0.223 3.866 4.350 -0.436 0.000 0.199 129 E C 1.114 177.698 176.600 -0.026 0.000 1.005 129 E CA 1.292 57.653 56.400 -0.065 0.000 0.810 129 E CB 0.089 29.753 29.700 -0.060 0.000 0.736 129 E HN 0.499 nan 8.360 nan 0.000 0.460 130 D N 1.129 121.522 120.400 -0.012 0.000 2.190 130 D HA -0.220 4.159 4.640 -0.436 0.000 0.200 130 D C 1.165 177.486 176.300 0.035 0.000 0.992 130 D CA 1.164 55.171 54.000 0.011 0.000 0.854 130 D CB -0.318 40.488 40.800 0.010 0.000 0.936 130 D HN 0.153 nan 8.370 nan 0.000 0.462 131 K N -0.112 120.315 120.400 0.045 0.000 2.476 131 K HA 0.228 4.287 4.320 -0.436 0.000 0.196 131 K C 0.308 177.010 176.600 0.170 0.000 1.025 131 K CA -0.072 56.283 56.287 0.114 0.000 1.138 131 K CB 0.446 33.047 32.500 0.169 0.000 0.860 131 K HN 0.224 nan 8.250 nan 0.000 0.515 132 L N 1.848 123.126 121.223 0.092 0.000 2.334 132 L HA 0.235 4.314 4.340 -0.436 0.000 0.273 132 L C 0.084 177.011 176.870 0.094 0.000 1.013 132 L CA -1.243 53.660 54.840 0.106 0.000 0.816 132 L CB 1.293 43.361 42.059 0.014 0.000 1.278 132 L HN 0.127 nan 8.230 nan 0.000 0.431 133 N N -0.896 117.870 118.700 0.110 0.000 2.364 133 N HA -0.005 4.474 4.740 -0.436 0.000 0.264 133 N C 0.783 176.376 175.510 0.138 0.000 1.263 133 N CA -0.241 52.879 53.050 0.117 0.000 0.959 133 N CB 0.242 38.795 38.487 0.111 0.000 1.204 133 N HN 0.577 nan 8.380 nan 0.000 0.550 134 H N -1.117 118.002 119.070 0.083 0.000 2.289 134 H HA -0.241 4.054 4.556 -0.436 0.000 0.294 134 H C 1.918 177.324 175.328 0.131 0.000 1.095 134 H CA 2.624 58.723 56.048 0.086 0.000 1.256 134 H CB -0.564 29.242 29.762 0.074 0.000 1.359 134 H HN 0.823 nan 8.280 nan 0.000 0.487 135 H N -0.430 118.643 119.070 0.005 0.000 2.290 135 H HA -0.162 4.132 4.556 -0.436 0.000 0.298 135 H C 2.308 177.613 175.328 -0.038 0.000 1.087 135 H CA 1.758 57.790 56.048 -0.027 0.000 1.291 135 H CB 0.120 29.913 29.762 0.053 0.000 1.369 135 H HN 0.540 nan 8.280 nan 0.000 0.492 136 Q N -0.042 119.868 119.800 0.184 0.000 2.170 136 Q HA -0.184 3.894 4.340 -0.436 0.000 0.203 136 Q C 2.480 178.491 176.000 0.017 0.000 0.976 136 Q CA 1.326 57.184 55.803 0.091 0.000 0.858 136 Q CB -0.086 28.689 28.738 0.061 0.000 0.907 136 Q HN 0.447 nan 8.270 nan 0.000 0.433 137 R N 0.540 121.022 120.500 -0.030 0.000 2.092 137 R HA -0.126 3.952 4.340 -0.436 0.000 0.231 137 R C 1.900 178.109 176.300 -0.151 0.000 1.119 137 R CA 1.082 57.123 56.100 -0.099 0.000 0.970 137 R CB 0.081 30.321 30.300 -0.101 0.000 0.864 137 R HN 0.187 nan 8.270 nan 0.000 0.440 138 I N 0.215 120.689 120.570 -0.159 0.000 2.500 138 I HA -0.034 3.875 4.170 -0.436 0.000 0.252 138 I C 2.392 178.489 176.117 -0.033 0.000 1.142 138 I CA 1.258 62.476 61.300 -0.137 0.000 1.451 138 I CB -1.577 36.373 38.000 -0.083 0.000 1.093 138 I HN 0.346 nan 8.210 nan 0.000 0.430 139 G N 1.336 110.192 108.800 0.094 0.000 2.418 139 G HA2 -0.249 3.450 3.960 -0.436 0.000 0.217 139 G HA3 -0.249 3.450 3.960 -0.436 0.000 0.217 139 G C 1.734 176.656 174.900 0.037 0.000 1.158 139 G CA 0.603 45.810 45.100 0.179 0.000 0.771 139 G HN 0.316 nan 8.290 nan 0.000 0.545 140 L N 0.686 121.882 121.223 -0.045 0.000 2.072 140 L HA 0.167 4.246 4.340 -0.436 0.000 0.205 140 L C 2.611 179.387 176.870 -0.158 0.000 1.079 140 L CA 2.255 57.041 54.840 -0.090 0.000 0.752 140 L CB -0.613 41.360 42.059 -0.144 0.000 0.906 140 L HN 0.223 nan 8.230 nan 0.000 0.436 141 K N -1.202 119.015 120.400 -0.305 0.000 2.074 141 K HA -0.234 3.825 4.320 -0.436 0.000 0.209 141 K C 0.855 177.054 176.600 -0.669 0.000 1.048 141 K CA 1.998 57.962 56.287 -0.539 0.000 0.926 141 K CB -0.216 31.807 32.500 -0.796 0.000 0.713 141 K HN 0.425 nan 8.250 nan 0.000 0.444 142 Y N -0.576 119.471 120.300 -0.420 0.000 2.658 142 Y HA 0.104 4.394 4.550 -0.435 0.000 0.276 142 Y C 0.978 176.502 175.900 -0.627 0.000 1.167 142 Y CA -0.920 56.773 58.100 -0.678 0.000 1.230 142 Y CB -0.340 37.328 38.460 -1.319 0.000 1.144 142 Y HN 0.056 nan 8.280 nan 0.000 0.529 143 F N 1.138 120.910 119.950 -0.296 0.000 2.063 143 F HA -0.250 4.016 4.527 -0.435 0.000 0.298 143 F C 2.182 177.953 175.800 -0.049 0.000 1.105 143 F CA 2.207 60.122 58.000 -0.141 0.000 1.215 143 F CB -0.616 38.334 39.000 -0.084 0.000 0.972 143 F HN 0.160 nan 8.300 nan 0.000 0.483 144 G N -0.566 108.131 108.800 -0.171 0.000 2.421 144 G HA2 -0.261 3.437 3.960 -0.436 0.000 0.216 144 G HA3 -0.261 3.437 3.960 -0.436 0.000 0.216 144 G C 1.385 176.201 174.900 -0.141 0.000 1.171 144 G CA 0.970 45.951 45.100 -0.198 0.000 0.775 144 G HN 0.360 nan 8.290 nan 0.000 0.543 145 D N 0.530 120.893 120.400 -0.062 0.000 2.104 145 D HA -0.088 4.290 4.640 -0.436 0.000 0.194 145 D C 2.102 178.506 176.300 0.174 0.000 0.994 145 D CA 0.578 54.610 54.000 0.053 0.000 0.830 145 D CB -0.390 40.470 40.800 0.101 0.000 0.959 145 D HN 0.233 nan 8.370 nan 0.000 0.452 146 F N 1.298 121.220 119.950 -0.046 0.000 2.583 146 F HA -0.036 4.231 4.527 -0.433 0.000 0.297 146 F C 2.121 177.851 175.800 -0.116 0.000 1.131 146 F CA 0.432 58.392 58.000 -0.067 0.000 1.467 146 F CB -0.485 38.495 39.000 -0.034 0.000 1.097 146 F HN 0.016 nan 8.300 nan 0.000 0.586 147 E N 0.339 120.533 120.200 -0.011 0.000 2.385 147 E HA -0.026 4.063 4.350 -0.436 0.000 0.194 147 E C 0.636 177.227 176.600 -0.016 0.000 1.013 147 E CA 0.224 56.575 56.400 -0.082 0.000 0.866 147 E CB 0.129 29.697 29.700 -0.221 0.000 0.832 147 E HN 0.347 nan 8.360 nan 0.000 0.500 148 K N 1.556 121.967 120.400 0.018 0.000 2.237 148 K HA 0.193 4.252 4.320 -0.436 0.000 0.270 148 K C 0.515 177.134 176.600 0.032 0.000 1.015 148 K CA -0.433 55.872 56.287 0.030 0.000 0.949 148 K CB 1.009 33.537 32.500 0.048 0.000 0.976 148 K HN -0.198 nan 8.250 nan 0.000 0.472 149 R N 1.643 122.159 120.500 0.027 0.000 2.560 149 R HA 0.349 4.428 4.340 -0.436 0.000 0.270 149 R C 0.226 176.543 176.300 0.029 0.000 1.074 149 R CA -0.383 55.730 56.100 0.022 0.000 1.140 149 R CB 0.347 30.660 30.300 0.022 0.000 1.073 149 R HN 0.562 nan 8.270 nan 0.000 0.527 150 I N 3.346 123.928 120.570 0.021 0.000 2.354 150 I HA 0.247 4.156 4.170 -0.436 0.000 0.286 150 I C -2.114 174.024 176.117 0.035 0.000 1.007 150 I CA -2.368 58.945 61.300 0.022 0.000 1.167 150 I CB 1.789 39.786 38.000 -0.005 0.000 1.320 150 I HN 0.111 nan 8.210 nan 0.000 0.458 151 P HA 0.085 nan 4.420 nan 0.000 0.269 151 P C 0.568 177.906 177.300 0.063 0.000 1.209 151 P CA -0.224 62.907 63.100 0.053 0.000 0.776 151 P CB 0.732 32.468 31.700 0.060 0.000 0.876 152 R N 2.428 122.978 120.500 0.083 0.000 2.120 152 R HA -0.210 3.869 4.340 -0.436 0.000 0.234 152 R C 1.913 178.289 176.300 0.126 0.000 1.123 152 R CA 1.699 57.886 56.100 0.144 0.000 0.975 152 R CB -0.214 30.159 30.300 0.123 0.000 0.866 152 R HN 0.565 nan 8.270 nan 0.000 0.446 153 E N 0.510 120.756 120.200 0.077 0.000 2.085 153 E HA -0.233 3.856 4.350 -0.436 0.000 0.194 153 E C 1.463 178.078 176.600 0.025 0.000 0.994 153 E CA 1.570 58.005 56.400 0.058 0.000 0.801 153 E CB 0.067 29.799 29.700 0.053 0.000 0.743 153 E HN 0.454 nan 8.360 nan 0.000 0.453 154 E N -0.471 119.735 120.200 0.010 0.000 2.152 154 E HA -0.143 3.946 4.350 -0.436 0.000 0.192 154 E C 2.092 178.634 176.600 -0.096 0.000 0.983 154 E CA 0.839 57.200 56.400 -0.064 0.000 0.818 154 E CB 0.031 29.694 29.700 -0.062 0.000 0.758 154 E HN 0.359 nan 8.360 nan 0.000 0.467 155 M N 0.270 119.830 119.600 -0.065 0.000 2.159 155 M HA -0.135 4.084 4.480 -0.436 0.000 0.263 155 M C 2.256 178.392 176.300 -0.273 0.000 1.063 155 M CA 1.268 56.455 55.300 -0.189 0.000 1.110 155 M CB -0.668 31.845 32.600 -0.144 0.000 1.374 155 M HN 0.185 nan 8.290 nan 0.000 0.411 156 L N -0.346 120.828 121.223 -0.082 0.000 2.093 156 L HA -0.235 3.844 4.340 -0.436 0.000 0.208 156 L C 2.565 179.378 176.870 -0.095 0.000 1.085 156 L CA 1.148 55.965 54.840 -0.039 0.000 0.755 156 L CB -0.563 41.542 42.059 0.076 0.000 0.904 156 L HN 0.387 nan 8.230 nan 0.000 0.435 157 Q N -0.527 119.213 119.800 -0.101 0.000 2.079 157 Q HA -0.182 3.897 4.340 -0.436 0.000 0.200 157 Q C 2.265 178.155 176.000 -0.182 0.000 0.974 157 Q CA 1.371 57.100 55.803 -0.123 0.000 0.840 157 Q CB -0.218 28.442 28.738 -0.129 0.000 0.898 157 Q HN 0.499 nan 8.270 nan 0.000 0.430 158 M N 0.707 120.195 119.600 -0.187 0.000 2.117 158 M HA -0.243 3.976 4.480 -0.436 0.000 0.262 158 M C 2.427 178.549 176.300 -0.296 0.000 1.065 158 M CA 1.602 56.779 55.300 -0.205 0.000 1.114 158 M CB -0.288 32.280 32.600 -0.054 0.000 1.361 158 M HN 0.243 nan 8.290 nan 0.000 0.408 159 Q N 0.569 120.204 119.800 -0.275 0.000 2.061 159 Q HA -0.263 3.816 4.340 -0.436 0.000 0.204 159 Q C 1.830 177.709 176.000 -0.202 0.000 0.984 159 Q CA 1.914 57.562 55.803 -0.257 0.000 0.846 159 Q CB -0.219 28.349 28.738 -0.283 0.000 0.902 159 Q HN 0.488 nan 8.270 nan 0.000 0.421 160 D N 0.093 120.387 120.400 -0.177 0.000 2.123 160 D HA -0.176 4.202 4.640 -0.436 0.000 0.196 160 D C 1.945 178.129 176.300 -0.194 0.000 0.992 160 D CA 1.299 55.212 54.000 -0.144 0.000 0.833 160 D CB -0.109 40.625 40.800 -0.109 0.000 0.954 160 D HN 0.407 nan 8.370 nan 0.000 0.455 161 I N 0.293 120.686 120.570 -0.294 0.000 2.202 161 I HA -0.243 3.666 4.170 -0.436 0.000 0.242 161 I C 2.684 178.557 176.117 -0.405 0.000 1.091 161 I CA 0.501 61.568 61.300 -0.389 0.000 1.368 161 I CB -0.181 37.434 38.000 -0.642 0.000 1.058 161 I HN -0.071 nan 8.210 nan 0.000 0.410 162 V N 0.767 120.409 119.914 -0.454 0.000 2.287 162 V HA -0.287 3.571 4.120 -0.436 0.000 0.248 162 V C 2.397 178.376 176.094 -0.192 0.000 1.053 162 V CA 1.723 63.831 62.300 -0.319 0.000 1.027 162 V CB -0.486 31.201 31.823 -0.228 0.000 0.646 162 V HN 0.281 nan 8.190 nan 0.000 0.447 163 L N 0.201 121.334 121.223 -0.150 0.000 2.046 163 L HA -0.123 3.956 4.340 -0.436 0.000 0.208 163 L C 2.272 179.093 176.870 -0.080 0.000 1.077 163 L CA 1.781 56.568 54.840 -0.088 0.000 0.747 163 L CB -1.040 40.985 42.059 -0.057 0.000 0.896 163 L HN 0.333 nan 8.230 nan 0.000 0.432 164 N N -0.584 118.056 118.700 -0.100 0.000 2.188 164 N HA -0.158 4.321 4.740 -0.436 0.000 0.184 164 N C 1.705 177.167 175.510 -0.080 0.000 1.018 164 N CA 0.990 53.992 53.050 -0.079 0.000 0.858 164 N CB 0.036 38.471 38.487 -0.087 0.000 0.989 164 N HN 0.351 nan 8.380 nan 0.000 0.426 165 E N 0.811 120.939 120.200 -0.120 0.000 2.072 165 E HA -0.054 4.035 4.350 -0.436 0.000 0.191 165 E C 2.213 178.757 176.600 -0.094 0.000 0.985 165 E CA 0.365 56.698 56.400 -0.112 0.000 0.801 165 E CB -0.423 29.186 29.700 -0.153 0.000 0.750 165 E HN 0.101 nan 8.360 nan 0.000 0.452 166 V N 1.723 121.568 119.914 -0.115 0.000 2.343 166 V HA -0.243 3.616 4.120 -0.436 0.000 0.247 166 V C 2.546 178.649 176.094 0.015 0.000 1.051 166 V CA 1.853 64.076 62.300 -0.129 0.000 1.036 166 V CB -0.403 31.321 31.823 -0.166 0.000 0.654 166 V HN 0.237 nan 8.190 nan 0.000 0.451 167 K N 0.223 120.635 120.400 0.019 0.000 2.103 167 K HA -0.234 3.825 4.320 -0.436 0.000 0.207 167 K C 2.156 178.793 176.600 0.062 0.000 1.048 167 K CA 1.639 57.960 56.287 0.057 0.000 0.930 167 K CB -0.110 32.401 32.500 0.019 0.000 0.716 167 K HN 0.410 nan 8.250 nan 0.000 0.444 168 K N 0.067 120.483 120.400 0.028 0.000 2.209 168 K HA -0.080 3.979 4.320 -0.436 0.000 0.204 168 K C 1.900 178.533 176.600 0.055 0.000 1.048 168 K CA 1.087 57.389 56.287 0.025 0.000 0.940 168 K CB 0.136 32.634 32.500 -0.004 0.000 0.729 168 K HN -0.001 nan 8.250 nan 0.000 0.451 169 V N 0.629 120.597 119.914 0.090 0.000 2.346 169 V HA -0.098 3.761 4.120 -0.436 0.000 0.244 169 V C 0.578 176.803 176.094 0.219 0.000 1.037 169 V CA 1.107 63.496 62.300 0.149 0.000 1.029 169 V CB -0.089 31.836 31.823 0.171 0.000 0.663 169 V HN 0.338 nan 8.190 nan 0.000 0.454 170 D N -1.479 119.104 120.400 0.304 0.000 2.548 170 D HA 0.087 4.465 4.640 -0.436 0.000 0.214 170 D C 0.904 177.302 176.300 0.163 0.000 1.345 170 D CA 0.633 54.747 54.000 0.191 0.000 0.945 170 D CB 1.832 42.678 40.800 0.077 0.000 1.499 170 D HN 0.145 nan 8.370 nan 0.000 0.579 171 S N 2.563 118.305 115.700 0.069 0.000 2.440 171 S HA -0.194 4.014 4.470 -0.436 0.000 0.240 171 S C 1.065 175.661 174.600 -0.007 0.000 1.014 171 S CA 1.066 59.288 58.200 0.036 0.000 0.980 171 S CB -0.104 63.101 63.200 0.008 0.000 0.775 171 S HN 0.582 nan 8.310 nan 0.000 0.499 172 E N -0.415 119.730 120.200 -0.092 0.000 2.481 172 E HA 0.087 4.176 4.350 -0.436 0.000 0.195 172 E C -0.526 175.925 176.600 -0.249 0.000 1.047 172 E CA -0.113 56.144 56.400 -0.238 0.000 0.867 172 E CB -0.010 29.433 29.700 -0.429 0.000 0.858 172 E HN 0.611 nan 8.360 nan 0.000 0.513 173 Y N 0.663 120.913 120.300 -0.084 0.000 2.397 173 Y HA 0.126 4.414 4.550 -0.437 0.000 0.335 173 Y C 0.548 176.440 175.900 -0.012 0.000 1.213 173 Y CA 0.266 58.372 58.100 0.010 0.000 1.391 173 Y CB 0.526 39.041 38.460 0.093 0.000 1.293 173 Y HN -0.119 nan 8.280 nan 0.000 0.557 174 I N 2.989 123.689 120.570 0.216 0.000 2.468 174 I HA 0.443 4.352 4.170 -0.436 0.000 0.284 174 I C -0.795 175.402 176.117 0.134 0.000 1.038 174 I CA -0.742 60.622 61.300 0.108 0.000 1.083 174 I CB 1.212 39.222 38.000 0.016 0.000 1.223 174 I HN 0.617 nan 8.210 nan 0.000 0.443 175 A N 4.502 127.381 122.820 0.098 0.000 2.288 175 A HA 0.829 4.888 4.320 -0.436 0.000 0.320 175 A C -0.311 177.340 177.584 0.111 0.000 1.217 175 A CA -0.347 51.749 52.037 0.097 0.000 0.840 175 A CB 0.860 19.878 19.000 0.030 0.000 1.179 175 A HN 0.583 nan 8.150 nan 0.000 0.504 176 T N 2.011 116.665 114.554 0.167 0.000 2.812 176 T HA 0.434 4.523 4.350 -0.436 0.000 0.282 176 T C -0.372 174.425 174.700 0.162 0.000 0.990 176 T CA -0.375 61.837 62.100 0.186 0.000 0.960 176 T CB 1.344 70.382 68.868 0.284 0.000 0.948 176 T HN 0.400 nan 8.240 nan 0.000 0.438 177 V N 3.482 123.470 119.914 0.123 0.000 2.455 177 V HA 0.203 4.062 4.120 -0.436 0.000 0.273 177 V C 0.557 176.734 176.094 0.138 0.000 1.045 177 V CA -0.260 62.078 62.300 0.064 0.000 0.976 177 V CB -0.149 31.617 31.823 -0.095 0.000 0.993 177 V HN 1.094 nan 8.190 nan 0.000 0.475 178 C N 3.335 122.638 119.300 0.006 0.000 2.496 178 C HA 0.925 5.124 4.460 -0.436 0.000 0.148 178 C C 1.489 176.404 174.990 -0.125 0.000 2.859 178 C CA 0.354 59.348 59.018 -0.040 0.000 1.950 178 C CB -0.028 27.676 27.740 -0.060 0.000 2.862 178 C HN 1.220 nan 8.230 nan 0.000 0.345 179 G N 0.914 109.557 108.800 -0.262 0.000 2.598 179 G HA2 -0.281 3.418 3.960 -0.436 0.000 0.269 179 G HA3 -0.281 3.418 3.960 -0.436 0.000 0.269 179 G C 0.940 175.789 174.900 -0.084 0.000 1.289 179 G CA 1.056 46.026 45.100 -0.215 0.000 0.926 179 G HN 1.563 nan 8.290 nan 0.000 0.567 180 S N -0.975 114.691 115.700 -0.056 0.000 2.419 180 S HA -0.040 4.168 4.470 -0.436 0.000 0.233 180 S C 2.101 176.700 174.600 -0.002 0.000 1.016 180 S CA 2.026 60.206 58.200 -0.034 0.000 0.974 180 S CB -0.276 62.909 63.200 -0.025 0.000 0.786 180 S HN 1.321 nan 8.310 nan 0.000 0.492 181 F N 2.969 122.863 119.950 -0.092 0.000 2.069 181 F HA -0.016 4.252 4.527 -0.432 0.000 0.298 181 F C 2.647 178.412 175.800 -0.060 0.000 1.113 181 F CA 1.789 59.747 58.000 -0.070 0.000 1.214 181 F CB -0.453 38.505 39.000 -0.070 0.000 0.978 181 F HN 0.134 nan 8.300 nan 0.000 0.474 182 R N 0.343 120.853 120.500 0.017 0.000 2.193 182 R HA -0.069 4.010 4.340 -0.436 0.000 0.229 182 R C 1.930 178.146 176.300 -0.139 0.000 1.110 182 R CA 1.050 57.110 56.100 -0.068 0.000 0.988 182 R CB -0.173 30.151 30.300 0.040 0.000 0.871 182 R HN 0.266 nan 8.270 nan 0.000 0.458 183 R N -0.708 119.713 120.500 -0.131 0.000 2.319 183 R HA 0.084 4.163 4.340 -0.436 0.000 0.204 183 R C 0.738 176.940 176.300 -0.163 0.000 0.954 183 R CA 0.626 56.641 56.100 -0.141 0.000 1.066 183 R CB 0.472 30.698 30.300 -0.123 0.000 0.991 183 R HN 0.472 nan 8.270 nan 0.000 0.486 184 G N 0.789 109.452 108.800 -0.228 0.000 2.143 184 G HA2 -0.332 3.366 3.960 -0.436 0.000 0.249 184 G HA3 -0.332 3.366 3.960 -0.436 0.000 0.249 184 G C 0.299 175.095 174.900 -0.172 0.000 0.981 184 G CA 0.123 45.083 45.100 -0.235 0.000 0.665 184 G HN 0.529 nan 8.290 nan 0.000 0.528 185 A N -0.123 122.619 122.820 -0.132 0.000 2.498 185 A HA 0.557 4.615 4.320 -0.436 0.000 0.239 185 A C 1.300 178.857 177.584 -0.044 0.000 1.068 185 A CA 0.718 52.715 52.037 -0.067 0.000 0.766 185 A CB 0.329 19.310 19.000 -0.033 0.000 1.003 185 A HN 0.252 nan 8.150 nan 0.000 0.497 186 E N 0.267 120.452 120.200 -0.024 0.000 2.481 186 E HA 0.029 4.117 4.350 -0.436 0.000 0.195 186 E C 0.205 176.821 176.600 0.027 0.000 1.047 186 E CA 1.066 57.465 56.400 -0.002 0.000 0.867 186 E CB -0.119 29.577 29.700 -0.007 0.000 0.858 186 E HN 0.734 nan 8.360 nan 0.000 0.513 187 S N -1.343 114.375 115.700 0.030 0.000 2.537 187 S HA 0.617 4.826 4.470 -0.436 0.000 0.271 187 S C -0.513 174.108 174.600 0.036 0.000 1.148 187 S CA -0.867 57.357 58.200 0.039 0.000 0.868 187 S CB 2.156 65.372 63.200 0.027 0.000 1.115 187 S HN -0.136 nan 8.310 nan 0.000 0.461 188 S N 0.397 116.119 115.700 0.036 0.000 2.599 188 S HA 0.734 4.943 4.470 -0.436 0.000 0.294 188 S C 1.027 175.622 174.600 -0.008 0.000 1.094 188 S CA -0.466 57.744 58.200 0.017 0.000 0.931 188 S CB 1.644 64.864 63.200 0.033 0.000 1.093 188 S HN 1.139 nan 8.310 nan 0.000 0.488 189 G N 0.405 109.189 108.800 -0.026 0.000 2.623 189 G HA2 0.289 3.987 3.960 -0.436 0.000 0.214 189 G HA3 0.289 3.987 3.960 -0.436 0.000 0.214 189 G C -0.059 174.795 174.900 -0.078 0.000 1.138 189 G CA 0.525 45.602 45.100 -0.039 0.000 0.794 189 G HN 0.790 nan 8.290 nan 0.000 0.535 190 D N -2.224 118.121 120.400 -0.091 0.000 2.809 190 D HA 0.255 4.633 4.640 -0.436 0.000 0.336 190 D C -0.828 175.398 176.300 -0.124 0.000 1.367 190 D CA -0.812 53.109 54.000 -0.130 0.000 0.815 190 D CB 0.412 41.108 40.800 -0.173 0.000 1.381 190 D HN -0.034 nan 8.370 nan 0.000 0.471 191 M N 0.319 119.840 119.600 -0.132 0.000 2.294 191 M HA 0.444 4.662 4.480 -0.436 0.000 0.335 191 M C -1.770 174.444 176.300 -0.144 0.000 1.079 191 M CA -0.441 54.780 55.300 -0.132 0.000 0.982 191 M CB 1.454 34.001 32.600 -0.090 0.000 1.651 191 M HN 0.250 nan 8.290 nan 0.000 0.437 192 D N 4.879 125.142 120.400 -0.229 0.000 2.408 192 D HA 0.420 4.799 4.640 -0.436 0.000 0.243 192 D C -1.164 175.021 176.300 -0.193 0.000 1.075 192 D CA -0.173 53.586 54.000 -0.402 0.000 0.832 192 D CB 2.367 42.582 40.800 -0.974 0.000 1.162 192 D HN 0.358 nan 8.370 nan 0.000 0.515 193 V N 3.077 123.074 119.914 0.138 0.000 2.409 193 V HA 0.262 4.121 4.120 -0.436 0.000 0.291 193 V C -0.122 176.253 176.094 0.469 0.000 1.020 193 V CA -0.874 61.572 62.300 0.243 0.000 0.848 193 V CB 1.839 33.756 31.823 0.157 0.000 0.990 193 V HN 0.357 nan 8.190 nan 0.000 0.430 194 L N 5.885 127.363 121.223 0.425 0.000 2.312 194 L HA 0.733 4.812 4.340 -0.436 0.000 0.281 194 L C -0.775 176.252 176.870 0.263 0.000 1.070 194 L CA 0.024 55.084 54.840 0.366 0.000 0.805 194 L CB 1.362 43.639 42.059 0.363 0.000 1.174 194 L HN 0.642 nan 8.230 nan 0.000 0.434 195 L N 4.394 125.757 121.223 0.234 0.000 2.381 195 L HA 0.870 4.949 4.340 -0.436 0.000 0.268 195 L C -0.580 176.462 176.870 0.286 0.000 0.997 195 L CA 0.220 55.196 54.840 0.227 0.000 0.818 195 L CB 2.301 44.461 42.059 0.169 0.000 1.310 195 L HN 0.858 nan 8.230 nan 0.000 0.416 196 T N -0.080 114.659 114.554 0.309 0.000 2.883 196 T HA 0.574 4.662 4.350 -0.436 0.000 0.301 196 T C -1.315 173.596 174.700 0.351 0.000 1.158 196 T CA -0.655 61.631 62.100 0.310 0.000 1.007 196 T CB 1.503 70.488 68.868 0.194 0.000 1.186 196 T HN 0.771 nan 8.240 nan 0.000 0.499 197 H N 1.500 120.688 119.070 0.197 0.000 2.974 197 H HA 0.377 4.672 4.556 -0.436 0.000 0.366 197 H C -2.380 172.973 175.328 0.041 0.000 1.155 197 H CA -1.951 54.131 56.048 0.057 0.000 1.186 197 H CB 2.888 32.626 29.762 -0.041 0.000 1.799 197 H HN 0.449 nan 8.280 nan 0.000 0.541 198 P HA -0.141 nan 4.420 nan 0.000 0.222 198 P C 0.959 178.348 177.300 0.148 0.000 1.147 198 P CA 1.159 64.249 63.100 -0.017 0.000 0.790 198 P CB 0.201 31.824 31.700 -0.128 0.000 0.780 199 S N -2.016 113.926 115.700 0.403 0.000 2.603 199 S HA 0.041 4.250 4.470 -0.436 0.000 0.220 199 S C 0.293 175.052 174.600 0.265 0.000 0.967 199 S CA -0.428 57.928 58.200 0.259 0.000 0.920 199 S CB -0.904 62.396 63.200 0.166 0.000 0.773 199 S HN 0.039 nan 8.310 nan 0.000 0.529 200 F N 3.075 123.085 119.950 0.101 0.000 2.610 200 F HA 0.589 4.855 4.527 -0.435 0.000 0.355 200 F C -0.218 175.617 175.800 0.059 0.000 1.140 200 F CA -0.846 57.191 58.000 0.061 0.000 1.037 200 F CB 1.181 40.223 39.000 0.071 0.000 1.287 200 F HN 0.197 nan 8.300 nan 0.000 0.457 201 T N 0.237 114.644 114.554 -0.244 0.000 2.773 201 T HA 0.371 4.459 4.350 -0.436 0.000 0.278 201 T C 0.872 175.357 174.700 -0.359 0.000 1.011 201 T CA 0.014 61.916 62.100 -0.330 0.000 1.014 201 T CB 1.174 69.971 68.868 -0.118 0.000 1.293 201 T HN 0.411 nan 8.240 nan 0.000 0.554 202 S N -0.859 114.690 115.700 -0.252 0.000 2.481 202 S HA -0.036 4.172 4.470 -0.436 0.000 0.231 202 S C 1.575 176.115 174.600 -0.099 0.000 0.996 202 S CA 0.970 59.055 58.200 -0.191 0.000 0.942 202 S CB -0.540 62.574 63.200 -0.142 0.000 0.768 202 S HN 0.755 nan 8.310 nan 0.000 0.520 203 E N 2.319 122.477 120.200 -0.070 0.000 2.230 203 E HA 0.116 4.205 4.350 -0.436 0.000 0.192 203 E C 0.458 177.057 176.600 -0.003 0.000 0.987 203 E CA 0.671 57.053 56.400 -0.029 0.000 0.841 203 E CB 0.325 30.014 29.700 -0.019 0.000 0.783 203 E HN 0.694 nan 8.360 nan 0.000 0.481 204 S N -2.766 112.943 115.700 0.016 0.000 2.686 204 S HA 0.297 4.506 4.470 -0.436 0.000 0.273 204 S C -0.934 173.757 174.600 0.152 0.000 1.060 204 S CA -0.896 57.343 58.200 0.066 0.000 0.845 204 S CB 0.989 64.215 63.200 0.044 0.000 1.086 204 S HN -0.130 nan 8.310 nan 0.000 0.461 205 T N 1.914 116.567 114.554 0.164 0.000 2.821 205 T HA 0.450 4.538 4.350 -0.436 0.000 0.307 205 T C 0.534 175.285 174.700 0.084 0.000 1.034 205 T CA -0.742 61.476 62.100 0.197 0.000 0.953 205 T CB 1.132 70.068 68.868 0.113 0.000 0.968 205 T HN 0.622 nan 8.240 nan 0.000 0.462 206 K N 1.885 122.333 120.400 0.079 0.000 2.393 206 K HA 0.149 4.207 4.320 -0.436 0.000 0.193 206 K C 0.429 177.027 176.600 -0.004 0.000 1.026 206 K CA 0.478 56.786 56.287 0.035 0.000 1.064 206 K CB 0.507 33.034 32.500 0.044 0.000 0.833 206 K HN 0.575 nan 8.250 nan 0.000 0.521 207 Q N 0.773 120.554 119.800 -0.031 0.000 2.284 207 Q HA 0.297 4.375 4.340 -0.436 0.000 0.269 207 Q C -2.724 173.216 176.000 -0.100 0.000 1.026 207 Q CA -1.929 53.827 55.803 -0.078 0.000 0.831 207 Q CB 2.589 31.242 28.738 -0.142 0.000 1.322 207 Q HN -0.061 nan 8.270 nan 0.000 0.419 208 P HA 0.219 nan 4.420 nan 0.000 0.281 208 P C -0.717 176.535 177.300 -0.080 0.000 1.281 208 P CA -0.295 62.749 63.100 -0.093 0.000 0.811 208 P CB 0.943 32.598 31.700 -0.075 0.000 1.154 209 K N -0.992 119.365 120.400 -0.070 0.000 3.193 209 K HA -0.176 3.883 4.320 -0.436 0.000 0.294 209 K C 1.388 178.015 176.600 0.044 0.000 1.185 209 K CA 0.219 56.504 56.287 -0.003 0.000 0.866 209 K CB -1.895 30.609 32.500 0.006 0.000 1.227 209 K HN 0.347 nan 8.250 nan 0.000 0.467 210 L N -0.089 121.124 121.223 -0.018 0.000 2.012 210 L HA -0.236 3.843 4.340 -0.436 0.000 0.210 210 L C 2.328 179.280 176.870 0.136 0.000 1.073 210 L CA 1.795 56.668 54.840 0.055 0.000 0.748 210 L CB -0.321 41.719 42.059 -0.031 0.000 0.891 210 L HN 0.331 nan 8.230 nan 0.000 0.431 211 L N -0.894 120.363 121.223 0.057 0.000 2.072 211 L HA -0.205 3.874 4.340 -0.436 0.000 0.205 211 L C 2.504 179.381 176.870 0.011 0.000 1.079 211 L CA 1.772 56.635 54.840 0.037 0.000 0.752 211 L CB -0.717 41.372 42.059 0.049 0.000 0.906 211 L HN 0.216 nan 8.230 nan 0.000 0.436 212 H N -0.452 118.593 119.070 -0.041 0.000 2.319 212 H HA -0.231 4.064 4.556 -0.436 0.000 0.297 212 H C 2.255 177.542 175.328 -0.069 0.000 1.097 212 H CA 2.532 58.548 56.048 -0.052 0.000 1.285 212 H CB -0.010 29.733 29.762 -0.032 0.000 1.368 212 H HN 0.496 nan 8.280 nan 0.000 0.495 213 Q N -0.644 119.164 119.800 0.012 0.000 2.096 213 Q HA -0.143 3.936 4.340 -0.436 0.000 0.204 213 Q C 2.556 178.473 176.000 -0.137 0.000 0.982 213 Q CA 1.785 57.566 55.803 -0.036 0.000 0.850 213 Q CB -0.025 28.768 28.738 0.091 0.000 0.901 213 Q HN 0.362 nan 8.270 nan 0.000 0.422 214 V N -0.080 119.725 119.914 -0.183 0.000 2.307 214 V HA -0.235 3.624 4.120 -0.436 0.000 0.245 214 V C 2.235 178.159 176.094 -0.284 0.000 1.045 214 V CA 1.407 63.539 62.300 -0.281 0.000 1.024 214 V CB -0.472 31.123 31.823 -0.381 0.000 0.651 214 V HN 0.191 nan 8.190 nan 0.000 0.449 215 V N -0.097 119.607 119.914 -0.350 0.000 2.255 215 V HA -0.359 3.500 4.120 -0.436 0.000 0.247 215 V C 2.449 178.314 176.094 -0.381 0.000 1.051 215 V CA 2.546 64.553 62.300 -0.487 0.000 1.018 215 V CB -0.635 30.824 31.823 -0.608 0.000 0.641 215 V HN 0.665 nan 8.190 nan 0.000 0.445 216 E N -0.314 119.643 120.200 -0.405 0.000 2.065 216 E HA -0.376 3.712 4.350 -0.436 0.000 0.201 216 E C 2.261 178.738 176.600 -0.204 0.000 1.016 216 E CA 2.147 58.352 56.400 -0.325 0.000 0.818 216 E CB -0.176 29.313 29.700 -0.351 0.000 0.749 216 E HN 0.589 nan 8.360 nan 0.000 0.453 217 Q N 0.529 120.223 119.800 -0.177 0.000 2.096 217 Q HA -0.135 3.944 4.340 -0.436 0.000 0.204 217 Q C 2.121 178.046 176.000 -0.124 0.000 0.982 217 Q CA 1.622 57.346 55.803 -0.131 0.000 0.850 217 Q CB -0.311 28.358 28.738 -0.115 0.000 0.901 217 Q HN 0.428 nan 8.270 nan 0.000 0.422 218 L N -0.138 121.007 121.223 -0.130 0.000 2.201 218 L HA -0.179 3.900 4.340 -0.436 0.000 0.212 218 L C 2.441 179.291 176.870 -0.034 0.000 1.105 218 L CA 1.225 56.038 54.840 -0.045 0.000 0.775 218 L CB -0.321 41.734 42.059 -0.005 0.000 0.913 218 L HN 0.356 nan 8.230 nan 0.000 0.440 219 Q N -0.233 119.502 119.800 -0.108 0.000 2.137 219 Q HA -0.189 3.889 4.340 -0.436 0.000 0.198 219 Q C 2.157 178.052 176.000 -0.176 0.000 0.960 219 Q CA 0.920 56.664 55.803 -0.097 0.000 0.847 219 Q CB 0.007 28.688 28.738 -0.095 0.000 0.915 219 Q HN 0.335 nan 8.270 nan 0.000 0.448 220 K N 1.002 121.290 120.400 -0.186 0.000 2.074 220 K HA -0.147 3.911 4.320 -0.436 0.000 0.209 220 K C 1.633 177.987 176.600 -0.410 0.000 1.048 220 K CA 1.658 57.799 56.287 -0.243 0.000 0.926 220 K CB 0.028 32.440 32.500 -0.147 0.000 0.713 220 K HN 0.237 nan 8.250 nan 0.000 0.444 221 V N -2.130 117.627 119.914 -0.262 0.000 3.577 221 V HA 0.092 3.950 4.120 -0.436 0.000 0.294 221 V C -0.219 175.828 176.094 -0.079 0.000 1.317 221 V CA 0.109 62.303 62.300 -0.178 0.000 1.169 221 V CB -0.964 30.833 31.823 -0.043 0.000 1.011 221 V HN 0.422 nan 8.190 nan 0.000 0.426 222 H N -2.436 116.673 119.070 0.065 0.000 2.958 222 H HA -0.252 4.043 4.556 -0.436 0.000 0.274 222 H C 0.852 176.237 175.328 0.095 0.000 1.184 222 H CA 1.430 57.519 56.048 0.068 0.000 1.143 222 H CB -2.002 27.795 29.762 0.058 0.000 1.297 222 H HN 0.646 nan 8.280 nan 0.000 0.356 223 F N 0.952 120.905 119.950 0.006 0.000 2.147 223 F HA 0.216 4.481 4.527 -0.437 0.000 0.291 223 F C 1.429 177.224 175.800 -0.008 0.000 1.093 223 F CA 0.524 58.512 58.000 -0.020 0.000 1.263 223 F CB 0.276 39.238 39.000 -0.063 0.000 1.036 223 F HN 0.063 nan 8.300 nan 0.000 0.481 224 I N 1.637 122.171 120.570 -0.061 0.000 2.396 224 I HA 0.053 3.962 4.170 -0.436 0.000 0.289 224 I C 1.161 177.280 176.117 0.002 0.000 1.056 224 I CA 0.399 61.640 61.300 -0.097 0.000 1.365 224 I CB 1.203 39.175 38.000 -0.046 0.000 1.407 224 I HN 0.259 nan 8.210 nan 0.000 0.509 225 T N 0.372 114.943 114.554 0.028 0.000 3.000 225 T HA 0.247 4.336 4.350 -0.436 0.000 0.248 225 T C 0.133 174.942 174.700 0.181 0.000 1.034 225 T CA 0.000 62.177 62.100 0.128 0.000 1.060 225 T CB 0.173 69.155 68.868 0.190 0.000 0.983 225 T HN 0.513 nan 8.240 nan 0.000 0.482 226 D N -0.122 120.393 120.400 0.192 0.000 2.583 226 D HA 0.559 4.938 4.640 -0.436 0.000 0.248 226 D C -1.443 175.008 176.300 0.251 0.000 1.209 226 D CA -0.520 53.621 54.000 0.234 0.000 0.848 226 D CB 1.973 42.941 40.800 0.280 0.000 1.431 226 D HN -0.051 nan 8.370 nan 0.000 0.436 227 T N 1.009 115.719 114.554 0.261 0.000 2.840 227 T HA 0.311 4.399 4.350 -0.436 0.000 0.287 227 T C 0.864 175.644 174.700 0.134 0.000 0.991 227 T CA -0.511 61.698 62.100 0.182 0.000 0.964 227 T CB 0.989 70.037 68.868 0.299 0.000 0.954 227 T HN 0.243 nan 8.240 nan 0.000 0.438 228 L N 1.894 123.033 121.223 -0.139 0.000 2.127 228 L HA 0.214 4.292 4.340 -0.436 0.000 0.203 228 L C 1.103 177.940 176.870 -0.056 0.000 1.080 228 L CA 0.340 55.060 54.840 -0.201 0.000 0.768 228 L CB 0.054 41.779 42.059 -0.556 0.000 0.924 228 L HN 0.735 nan 8.230 nan 0.000 0.444 229 S N -0.991 114.622 115.700 -0.145 0.000 2.565 229 S HA 0.506 4.714 4.470 -0.436 0.000 0.274 229 S C -0.983 173.567 174.600 -0.085 0.000 1.144 229 S CA -0.952 57.221 58.200 -0.045 0.000 0.849 229 S CB 2.597 65.800 63.200 0.005 0.000 1.103 229 S HN 0.121 nan 8.310 nan 0.000 0.455 230 K N 0.777 121.202 120.400 0.042 0.000 2.565 230 K HA 0.637 4.695 4.320 -0.436 0.000 0.251 230 K C -0.269 176.404 176.600 0.121 0.000 0.956 230 K CA -0.336 56.039 56.287 0.147 0.000 0.809 230 K CB 1.413 34.090 32.500 0.294 0.000 1.267 230 K HN 1.073 nan 8.250 nan 0.000 0.438 231 G N 1.289 110.162 108.800 0.122 0.000 3.222 231 G HA2 0.202 3.901 3.960 -0.436 0.000 0.263 231 G HA3 0.202 3.901 3.960 -0.436 0.000 0.263 231 G C -0.174 174.770 174.900 0.073 0.000 1.312 231 G CA -0.385 44.763 45.100 0.080 0.000 0.934 231 G HN 0.557 nan 8.290 nan 0.000 0.577 232 E N -0.449 119.769 120.200 0.030 0.000 2.208 232 E HA -0.067 4.022 4.350 -0.436 0.000 0.193 232 E C 2.206 178.790 176.600 -0.027 0.000 0.988 232 E CA 1.843 58.232 56.400 -0.018 0.000 0.828 232 E CB 0.111 29.775 29.700 -0.061 0.000 0.763 232 E HN 0.565 nan 8.360 nan 0.000 0.478 233 T N -3.146 111.426 114.554 0.031 0.000 3.058 233 T HA 0.261 4.349 4.350 -0.436 0.000 0.278 233 T C 0.446 175.213 174.700 0.112 0.000 0.974 233 T CA -0.430 61.712 62.100 0.070 0.000 0.893 233 T CB 0.642 69.586 68.868 0.127 0.000 1.138 233 T HN -0.143 nan 8.240 nan 0.000 0.529 234 K N 0.503 120.974 120.400 0.117 0.000 2.541 234 K HA 0.577 4.635 4.320 -0.436 0.000 0.250 234 K C -2.146 174.562 176.600 0.180 0.000 0.950 234 K CA -1.018 55.351 56.287 0.136 0.000 0.805 234 K CB 1.670 34.226 32.500 0.093 0.000 1.166 234 K HN 0.137 nan 8.250 nan 0.000 0.430 235 F N 5.215 125.206 119.950 0.068 0.000 2.458 235 F HA 0.505 4.770 4.527 -0.437 0.000 0.336 235 F C -1.084 174.753 175.800 0.062 0.000 1.114 235 F CA -0.777 57.258 58.000 0.059 0.000 0.987 235 F CB 1.480 40.508 39.000 0.046 0.000 1.130 235 F HN 0.514 nan 8.300 nan 0.000 0.458 236 M N 6.832 125.927 119.600 -0.841 0.000 2.085 236 M HA 0.642 4.860 4.480 -0.436 0.000 0.309 236 M C -0.814 174.904 176.300 -0.971 0.000 0.947 236 M CA -0.075 54.852 55.300 -0.621 0.000 0.918 236 M CB 0.925 33.349 32.600 -0.294 0.000 1.504 236 M HN 0.840 nan 8.290 nan 0.000 0.420 237 G N 2.768 111.130 108.800 -0.728 0.000 2.871 237 G HA2 0.715 4.414 3.960 -0.436 0.000 0.282 237 G HA3 0.715 4.414 3.960 -0.436 0.000 0.282 237 G C -1.884 172.947 174.900 -0.114 0.000 1.212 237 G CA -0.491 44.368 45.100 -0.402 0.000 0.812 237 G HN 0.511 nan 8.290 nan 0.000 0.547 238 V N -0.070 119.861 119.914 0.028 0.000 2.709 238 V HA 0.633 4.492 4.120 -0.436 0.000 0.308 238 V C 0.017 176.047 176.094 -0.106 0.000 1.062 238 V CA -0.642 61.642 62.300 -0.027 0.000 0.901 238 V CB 0.861 32.706 31.823 0.037 0.000 1.003 238 V HN 1.356 nan 8.190 nan 0.000 0.425 239 C N 2.649 121.784 119.300 -0.275 0.000 3.154 239 C HA 0.955 5.153 4.460 -0.436 0.000 0.312 239 C C -0.900 173.743 174.990 -0.578 0.000 1.349 239 C CA -0.658 57.986 59.018 -0.623 0.000 1.518 239 C CB 1.634 28.654 27.740 -1.199 0.000 1.934 239 C HN 1.032 nan 8.230 nan 0.000 0.462 240 Q N 0.929 120.323 119.800 -0.677 0.000 2.295 240 Q HA 0.566 4.645 4.340 -0.436 0.000 0.268 240 Q C -1.730 174.171 176.000 -0.165 0.000 1.010 240 Q CA -0.528 55.025 55.803 -0.416 0.000 0.856 240 Q CB 1.748 30.162 28.738 -0.541 0.000 1.349 240 Q HN 0.896 nan 8.270 nan 0.000 0.412 241 L N 4.781 125.943 121.223 -0.101 0.000 2.452 241 L HA 0.410 4.488 4.340 -0.436 0.000 0.267 241 L C -1.871 175.031 176.870 0.054 0.000 1.188 241 L CA -1.489 53.317 54.840 -0.057 0.000 0.821 241 L CB 0.454 42.182 42.059 -0.551 0.000 1.102 241 L HN 0.548 nan 8.230 nan 0.000 0.470 242 P HA 0.165 nan 4.420 nan 0.000 0.284 242 P C -1.242 176.191 177.300 0.222 0.000 1.253 242 P CA -0.485 62.697 63.100 0.137 0.000 0.800 242 P CB 1.568 33.330 31.700 0.104 0.000 0.961 243 S N 1.962 117.778 115.700 0.193 0.000 2.638 243 S HA 0.510 4.719 4.470 -0.436 0.000 0.298 243 S C 0.074 174.722 174.600 0.080 0.000 1.111 243 S CA -0.848 57.450 58.200 0.164 0.000 1.027 243 S CB 1.541 64.770 63.200 0.048 0.000 1.064 243 S HN 0.272 nan 8.310 nan 0.000 0.525 244 K N 0.751 121.183 120.400 0.054 0.000 2.117 244 K HA 0.284 4.343 4.320 -0.436 0.000 0.240 244 K C -0.059 176.548 176.600 0.011 0.000 1.031 244 K CA -0.814 55.492 56.287 0.032 0.000 0.909 244 K CB 0.175 32.691 32.500 0.028 0.000 1.097 244 K HN 0.520 nan 8.250 nan 0.000 0.492 245 N N 2.245 120.950 118.700 0.009 0.000 2.412 245 N HA -0.085 4.393 4.740 -0.436 0.000 0.254 245 N C -0.315 175.192 175.510 -0.005 0.000 1.232 245 N CA 0.857 53.908 53.050 0.002 0.000 0.880 245 N CB 0.290 38.779 38.487 0.004 0.000 1.076 245 N HN 0.548 nan 8.380 nan 0.000 0.458 246 D N -1.342 119.054 120.400 -0.008 0.000 2.978 246 D HA -0.214 4.165 4.640 -0.436 0.000 0.205 246 D C 0.034 176.320 176.300 -0.024 0.000 1.093 246 D CA 1.444 55.436 54.000 -0.013 0.000 1.006 246 D CB -0.983 39.811 40.800 -0.010 0.000 1.116 246 D HN 0.874 nan 8.370 nan 0.000 0.419 247 E N -0.370 119.811 120.200 -0.032 0.000 2.266 247 E HA 0.579 4.668 4.350 -0.436 0.000 0.277 247 E C 0.331 176.885 176.600 -0.076 0.000 1.018 247 E CA -0.609 55.755 56.400 -0.059 0.000 0.840 247 E CB 0.954 30.608 29.700 -0.077 0.000 1.082 247 E HN 0.177 nan 8.360 nan 0.000 0.395 248 K N 3.102 123.446 120.400 -0.094 0.000 2.485 248 K HA 0.018 4.077 4.320 -0.436 0.000 0.277 248 K C 0.232 176.746 176.600 -0.143 0.000 0.990 248 K CA 0.483 56.715 56.287 -0.092 0.000 0.994 248 K CB -0.322 32.125 32.500 -0.088 0.000 0.906 248 K HN 0.742 nan 8.250 nan 0.000 0.488 249 E N 0.786 120.939 120.200 -0.078 0.000 2.349 249 E HA 0.281 4.370 4.350 -0.436 0.000 0.265 249 E C -0.781 175.775 176.600 -0.074 0.000 1.064 249 E CA -0.707 55.655 56.400 -0.063 0.000 0.886 249 E CB 0.352 30.063 29.700 0.017 0.000 1.036 249 E HN 0.529 nan 8.360 nan 0.000 0.413 250 Y N 1.110 121.390 120.300 -0.032 0.000 2.511 250 Y HA 0.104 4.393 4.550 -0.435 0.000 0.347 250 Y C -1.735 174.135 175.900 -0.051 0.000 1.257 250 Y CA -1.526 56.552 58.100 -0.036 0.000 1.469 250 Y CB -0.079 38.354 38.460 -0.046 0.000 1.353 250 Y HN 0.465 nan 8.280 nan 0.000 0.617 251 P HA 0.089 nan 4.420 nan 0.000 0.274 251 P C -1.208 176.126 177.300 0.056 0.000 1.237 251 P CA -0.147 63.033 63.100 0.133 0.000 0.793 251 P CB 0.464 32.241 31.700 0.129 0.000 0.977 252 H N 1.189 120.252 119.070 -0.013 0.000 2.629 252 H HA 0.347 4.642 4.556 -0.436 0.000 0.357 252 H C 0.537 175.875 175.328 0.017 0.000 1.121 252 H CA 0.478 56.444 56.048 -0.137 0.000 1.406 252 H CB 0.461 29.887 29.762 -0.559 0.000 1.456 252 H HN 0.132 nan 8.280 nan 0.000 0.579 253 R N 2.104 122.610 120.500 0.009 0.000 2.803 253 R HA 0.429 4.508 4.340 -0.436 0.000 0.276 253 R C -0.144 176.013 176.300 -0.238 0.000 0.978 253 R CA -1.084 54.977 56.100 -0.064 0.000 0.939 253 R CB 1.534 31.762 30.300 -0.119 0.000 1.179 253 R HN 0.537 nan 8.270 nan 0.000 0.472 254 R N 1.470 121.683 120.500 -0.480 0.000 2.390 254 R HA 0.397 4.476 4.340 -0.436 0.000 0.291 254 R C -0.028 176.108 176.300 -0.273 0.000 1.070 254 R CA -0.276 55.489 56.100 -0.558 0.000 1.014 254 R CB 0.601 30.466 30.300 -0.726 0.000 1.007 254 R HN 0.627 nan 8.270 nan 0.000 0.466 255 I N 2.161 122.625 120.570 -0.177 0.000 2.619 255 I HA 0.280 4.189 4.170 -0.436 0.000 0.292 255 I C -1.361 174.773 176.117 0.027 0.000 1.100 255 I CA -0.640 60.634 61.300 -0.045 0.000 1.043 255 I CB 2.320 40.339 38.000 0.032 0.000 1.239 255 I HN 0.423 nan 8.210 nan 0.000 0.420 256 D N 8.374 128.827 120.400 0.087 0.000 2.498 256 D HA 0.547 4.926 4.640 -0.436 0.000 0.247 256 D C -0.757 175.743 176.300 0.334 0.000 1.070 256 D CA 0.018 54.133 54.000 0.193 0.000 0.842 256 D CB 2.791 43.727 40.800 0.227 0.000 1.361 256 D HN 0.361 nan 8.370 nan 0.000 0.484 257 I N 1.560 122.356 120.570 0.378 0.000 2.447 257 I HA 0.309 4.217 4.170 -0.436 0.000 0.287 257 I C -0.287 175.990 176.117 0.267 0.000 1.023 257 I CA -0.813 60.691 61.300 0.339 0.000 1.083 257 I CB 1.915 40.077 38.000 0.270 0.000 1.245 257 I HN -0.071 nan 8.210 nan 0.000 0.434 258 R N 5.658 126.276 120.500 0.196 0.000 2.310 258 R HA 0.513 4.592 4.340 -0.436 0.000 0.324 258 R C -1.525 174.841 176.300 0.109 0.000 0.955 258 R CA -0.624 55.500 56.100 0.040 0.000 0.830 258 R CB 1.153 31.254 30.300 -0.332 0.000 1.154 258 R HN 0.549 nan 8.270 nan 0.000 0.458 259 L N 6.354 127.675 121.223 0.164 0.000 2.260 259 L HA 0.515 4.593 4.340 -0.436 0.000 0.289 259 L C -0.996 176.095 176.870 0.368 0.000 1.057 259 L CA 0.154 55.149 54.840 0.257 0.000 0.811 259 L CB 0.386 42.575 42.059 0.218 0.000 1.184 259 L HN 0.679 nan 8.230 nan 0.000 0.429 260 I N 6.458 127.235 120.570 0.344 0.000 2.603 260 I HA 0.431 4.340 4.170 -0.436 0.000 0.300 260 I C -2.121 174.065 176.117 0.115 0.000 1.017 260 I CA -2.326 59.145 61.300 0.286 0.000 1.098 260 I CB 2.073 40.182 38.000 0.181 0.000 1.279 260 I HN 0.470 nan 8.210 nan 0.000 0.437 261 P HA -0.021 nan 4.420 nan 0.000 0.264 261 P C 0.223 177.424 177.300 -0.165 0.000 1.193 261 P CA 0.043 62.793 63.100 -0.583 0.000 0.763 261 P CB 0.619 31.977 31.700 -0.571 0.000 0.810 262 K N 4.335 124.665 120.400 -0.116 0.000 2.113 262 K HA -0.214 3.844 4.320 -0.436 0.000 0.208 262 K C 1.163 177.761 176.600 -0.004 0.000 1.047 262 K CA 2.076 58.355 56.287 -0.013 0.000 0.928 262 K CB -0.436 32.055 32.500 -0.016 0.000 0.716 262 K HN 0.487 nan 8.250 nan 0.000 0.446 263 D N -0.509 119.873 120.400 -0.030 0.000 2.363 263 D HA -0.119 4.260 4.640 -0.436 0.000 0.226 263 D C 0.392 176.730 176.300 0.063 0.000 1.020 263 D CA 0.551 54.562 54.000 0.017 0.000 0.892 263 D CB 0.112 40.911 40.800 -0.002 0.000 0.900 263 D HN 0.431 nan 8.370 nan 0.000 0.531 264 Q N -0.734 119.102 119.800 0.060 0.000 2.135 264 Q HA 0.066 4.145 4.340 -0.436 0.000 0.231 264 Q C 0.432 176.501 176.000 0.115 0.000 0.817 264 Q CA -0.508 55.359 55.803 0.107 0.000 1.073 264 Q CB 0.334 29.135 28.738 0.105 0.000 1.176 264 Q HN 0.218 nan 8.270 nan 0.000 0.478 265 Y N 0.237 120.499 120.300 -0.064 0.000 2.081 265 Y HA -0.365 3.927 4.550 -0.428 0.000 0.280 265 Y C 1.267 177.090 175.900 -0.128 0.000 1.163 265 Y CA 2.005 60.015 58.100 -0.149 0.000 1.135 265 Y CB -0.071 38.187 38.460 -0.337 0.000 0.970 265 Y HN 0.156 nan 8.280 nan 0.000 0.498 266 Y N -0.994 119.359 120.300 0.089 0.000 2.165 266 Y HA -0.284 4.000 4.550 -0.444 0.000 0.286 266 Y C 2.930 178.834 175.900 0.006 0.000 1.155 266 Y CA 1.552 59.657 58.100 0.009 0.000 1.164 266 Y CB -1.325 37.230 38.460 0.159 0.000 0.978 266 Y HN 0.231 nan 8.280 nan 0.000 0.513 267 C N -0.503 118.904 119.300 0.178 0.000 2.440 267 C HA -0.068 4.130 4.460 -0.436 0.000 0.278 267 C C 3.009 178.045 174.990 0.077 0.000 1.295 267 C CA 1.129 60.224 59.018 0.129 0.000 1.738 267 C CB -1.524 26.281 27.740 0.108 0.000 1.987 267 C HN 0.761 nan 8.230 nan 0.000 0.492 268 G N -0.401 108.407 108.800 0.013 0.000 2.404 268 G HA2 -0.166 3.533 3.960 -0.436 0.000 0.215 268 G HA3 -0.166 3.533 3.960 -0.436 0.000 0.215 268 G C 1.771 176.696 174.900 0.041 0.000 1.174 268 G CA 1.073 46.182 45.100 0.015 0.000 0.780 268 G HN 0.400 nan 8.290 nan 0.000 0.537 269 V N 0.422 120.230 119.914 -0.177 0.000 2.667 269 V HA -0.001 3.858 4.120 -0.436 0.000 0.252 269 V C 2.600 178.735 176.094 0.069 0.000 1.065 269 V CA 1.669 63.893 62.300 -0.126 0.000 1.083 269 V CB -0.006 31.543 31.823 -0.457 0.000 0.692 269 V HN 0.326 nan 8.190 nan 0.000 0.468 270 L N -0.017 121.284 121.223 0.131 0.000 2.027 270 L HA -0.125 3.954 4.340 -0.436 0.000 0.206 270 L C 2.306 179.318 176.870 0.236 0.000 1.074 270 L CA 2.870 57.847 54.840 0.230 0.000 0.745 270 L CB -1.193 41.023 42.059 0.262 0.000 0.898 270 L HN 0.565 nan 8.230 nan 0.000 0.433 271 Y N -0.795 119.574 120.300 0.116 0.000 2.097 271 Y HA -0.295 3.993 4.550 -0.436 0.000 0.282 271 Y C 2.186 178.228 175.900 0.237 0.000 1.152 271 Y CA 1.957 60.127 58.100 0.118 0.000 1.136 271 Y CB -0.843 37.614 38.460 -0.004 0.000 0.975 271 Y HN 0.214 nan 8.280 nan 0.000 0.498 272 F N 0.758 120.454 119.950 -0.424 0.000 2.604 272 F HA -0.040 4.221 4.527 -0.443 0.000 0.298 272 F C 2.194 177.853 175.800 -0.234 0.000 1.131 272 F CA 1.386 59.089 58.000 -0.494 0.000 1.457 272 F CB -0.820 38.071 39.000 -0.182 0.000 1.095 272 F HN 0.111 nan 8.300 nan 0.000 0.574 273 T N -0.707 113.856 114.554 0.016 0.000 2.978 273 T HA 0.248 4.336 4.350 -0.436 0.000 0.262 273 T C 1.401 176.071 174.700 -0.050 0.000 1.063 273 T CA 0.777 62.861 62.100 -0.027 0.000 1.140 273 T CB -0.683 68.195 68.868 0.017 0.000 0.886 273 T HN 0.453 nan 8.240 nan 0.000 0.470 274 G N 1.779 110.586 108.800 0.013 0.000 2.564 274 G HA2 -0.289 3.410 3.960 -0.436 0.000 0.273 274 G HA3 -0.289 3.410 3.960 -0.436 0.000 0.273 274 G C 0.438 175.368 174.900 0.050 0.000 1.242 274 G CA 0.052 45.201 45.100 0.082 0.000 0.951 274 G HN 0.974 nan 8.290 nan 0.000 0.564 275 S N 0.461 116.212 115.700 0.086 0.000 2.634 275 S HA 0.341 4.550 4.470 -0.436 0.000 0.254 275 S C 1.608 176.310 174.600 0.170 0.000 1.299 275 S CA 1.025 59.287 58.200 0.103 0.000 0.974 275 S CB 0.779 64.031 63.200 0.086 0.000 1.001 275 S HN 1.330 nan 8.310 nan 0.000 0.584 276 D N 0.599 121.068 120.400 0.114 0.000 2.117 276 D HA -0.153 4.226 4.640 -0.436 0.000 0.198 276 D C 1.832 178.211 176.300 0.131 0.000 0.982 276 D CA 1.244 55.318 54.000 0.123 0.000 0.828 276 D CB -0.629 40.235 40.800 0.105 0.000 0.967 276 D HN 0.587 nan 8.370 nan 0.000 0.464 277 I N -0.372 120.271 120.570 0.121 0.000 2.394 277 I HA -0.157 3.752 4.170 -0.436 0.000 0.251 277 I C 2.357 178.555 176.117 0.135 0.000 1.136 277 I CA 0.667 62.027 61.300 0.101 0.000 1.425 277 I CB -0.300 37.746 38.000 0.076 0.000 1.079 277 I HN -0.113 nan 8.210 nan 0.000 0.425 278 F N 2.236 122.226 119.950 0.066 0.000 2.102 278 F HA -0.238 4.099 4.527 -0.316 0.000 0.298 278 F C 2.271 178.143 175.800 0.121 0.000 1.105 278 F CA 1.701 59.762 58.000 0.100 0.000 1.239 278 F CB -0.301 38.751 39.000 0.088 0.000 0.991 278 F HN 0.054 nan 8.300 nan 0.000 0.474 279 N N 1.013 119.797 118.700 0.141 0.000 2.069 279 N HA -0.181 4.297 4.740 -0.436 0.000 0.191 279 N C 1.708 177.187 175.510 -0.051 0.000 1.031 279 N CA 1.715 54.789 53.050 0.041 0.000 0.852 279 N CB -0.432 38.156 38.487 0.169 0.000 1.018 279 N HN 0.378 nan 8.380 nan 0.000 0.423 280 K N 0.490 120.893 120.400 0.005 0.000 2.057 280 K HA -0.018 4.041 4.320 -0.436 0.000 0.207 280 K C 1.573 178.149 176.600 -0.040 0.000 1.049 280 K CA 0.985 57.272 56.287 -0.001 0.000 0.931 280 K CB -0.067 32.453 32.500 0.034 0.000 0.714 280 K HN 0.192 nan 8.250 nan 0.000 0.440 281 N N 0.973 119.644 118.700 -0.048 0.000 2.084 281 N HA -0.169 4.309 4.740 -0.436 0.000 0.190 281 N C 1.768 177.225 175.510 -0.089 0.000 1.030 281 N CA 1.246 54.289 53.050 -0.012 0.000 0.849 281 N CB -0.176 38.345 38.487 0.057 0.000 1.012 281 N HN 0.190 nan 8.380 nan 0.000 0.423 282 M N 0.938 120.362 119.600 -0.293 0.000 2.117 282 M HA -0.098 4.121 4.480 -0.436 0.000 0.262 282 M C 1.898 177.940 176.300 -0.430 0.000 1.065 282 M CA 1.459 56.399 55.300 -0.600 0.000 1.114 282 M CB 0.087 32.243 32.600 -0.740 0.000 1.361 282 M HN 0.018 nan 8.290 nan 0.000 0.408 283 R N -0.237 120.114 120.500 -0.250 0.000 2.115 283 R HA -0.042 4.036 4.340 -0.436 0.000 0.230 283 R C 2.211 178.433 176.300 -0.129 0.000 1.111 283 R CA 1.174 57.175 56.100 -0.164 0.000 0.976 283 R CB -0.432 29.815 30.300 -0.088 0.000 0.870 283 R HN 0.461 nan 8.270 nan 0.000 0.445 284 A N 0.437 123.196 122.820 -0.101 0.000 1.872 284 A HA -0.206 3.852 4.320 -0.436 0.000 0.214 284 A C 1.909 179.445 177.584 -0.080 0.000 1.187 284 A CA 1.587 53.588 52.037 -0.061 0.000 0.614 284 A CB -0.654 18.336 19.000 -0.018 0.000 0.826 284 A HN 0.371 nan 8.150 nan 0.000 0.442 285 H N 0.250 119.190 119.070 -0.215 0.000 2.352 285 H HA -0.026 4.275 4.556 -0.425 0.000 0.299 285 H C 2.160 177.326 175.328 -0.269 0.000 1.097 285 H CA 2.025 57.913 56.048 -0.267 0.000 1.311 285 H CB -0.318 29.113 29.762 -0.552 0.000 1.377 285 H HN 0.384 nan 8.280 nan 0.000 0.504 286 A N 0.859 123.482 122.820 -0.328 0.000 1.892 286 A HA -0.192 3.867 4.320 -0.436 0.000 0.218 286 A C 2.614 180.134 177.584 -0.107 0.000 1.188 286 A CA 1.884 53.782 52.037 -0.233 0.000 0.631 286 A CB -1.113 17.780 19.000 -0.179 0.000 0.822 286 A HN 0.500 nan 8.150 nan 0.000 0.447 287 L N -0.937 120.219 121.223 -0.111 0.000 2.012 287 L HA -0.262 3.816 4.340 -0.436 0.000 0.210 287 L C 2.661 179.468 176.870 -0.105 0.000 1.073 287 L CA 1.992 56.783 54.840 -0.082 0.000 0.748 287 L CB -0.755 41.262 42.059 -0.072 0.000 0.891 287 L HN 0.494 nan 8.230 nan 0.000 0.431 288 E N -0.088 120.022 120.200 -0.150 0.000 2.118 288 E HA -0.209 3.880 4.350 -0.436 0.000 0.195 288 E C 1.706 178.214 176.600 -0.154 0.000 0.992 288 E CA 0.950 57.260 56.400 -0.150 0.000 0.804 288 E CB 0.051 29.647 29.700 -0.174 0.000 0.741 288 E HN 0.247 nan 8.360 nan 0.000 0.458 289 K N -0.411 119.872 120.400 -0.196 0.000 2.505 289 K HA 0.044 4.103 4.320 -0.436 0.000 0.192 289 K C 0.791 177.421 176.600 0.050 0.000 1.025 289 K CA 0.679 56.941 56.287 -0.042 0.000 1.086 289 K CB 0.653 33.128 32.500 -0.041 0.000 0.840 289 K HN 0.294 nan 8.250 nan 0.000 0.514 290 G N 1.211 109.962 108.800 -0.082 0.000 2.149 290 G HA2 -0.255 3.444 3.960 -0.436 0.000 0.235 290 G HA3 -0.255 3.444 3.960 -0.436 0.000 0.235 290 G C -0.218 174.392 174.900 -0.484 0.000 1.018 290 G CA -0.106 44.831 45.100 -0.272 0.000 0.728 290 G HN 0.216 nan 8.290 nan 0.000 0.508 291 F N -1.163 118.704 119.950 -0.139 0.000 2.640 291 F HA 0.845 5.119 4.527 -0.422 0.000 0.324 291 F C 0.373 176.093 175.800 -0.135 0.000 1.077 291 F CA -0.526 57.390 58.000 -0.141 0.000 0.965 291 F CB 2.285 41.188 39.000 -0.161 0.000 1.351 291 F HN 0.057 nan 8.300 nan 0.000 0.487 292 T N 2.178 116.787 114.554 0.091 0.000 2.928 292 T HA 0.729 4.818 4.350 -0.436 0.000 0.296 292 T C -1.268 173.431 174.700 -0.001 0.000 1.000 292 T CA -0.342 61.765 62.100 0.011 0.000 0.989 292 T CB 0.509 69.370 68.868 -0.012 0.000 1.005 292 T HN 0.444 nan 8.240 nan 0.000 0.442 293 I N 5.422 125.972 120.570 -0.033 0.000 2.465 293 I HA 0.513 4.422 4.170 -0.436 0.000 0.291 293 I C -0.301 175.788 176.117 -0.048 0.000 1.014 293 I CA -0.961 60.313 61.300 -0.043 0.000 1.093 293 I CB 2.006 39.961 38.000 -0.076 0.000 1.267 293 I HN 0.725 nan 8.210 nan 0.000 0.431 294 N N 3.954 122.621 118.700 -0.056 0.000 3.038 294 N HA 0.204 4.682 4.740 -0.436 0.000 0.307 294 N C 0.211 175.601 175.510 -0.201 0.000 1.441 294 N CA -0.885 52.085 53.050 -0.133 0.000 0.772 294 N CB 0.390 38.801 38.487 -0.127 0.000 1.651 294 N HN 0.521 nan 8.380 nan 0.000 0.593 295 E N -0.941 118.973 120.200 -0.477 0.000 2.515 295 E HA -0.130 3.958 4.350 -0.436 0.000 0.201 295 E C -0.132 176.215 176.600 -0.422 0.000 1.071 295 E CA 1.028 57.115 56.400 -0.523 0.000 0.880 295 E CB -0.420 28.661 29.700 -1.032 0.000 0.828 295 E HN 0.671 nan 8.360 nan 0.000 0.540 296 Y N 1.171 121.429 120.300 -0.069 0.000 2.609 296 Y HA 0.167 4.459 4.550 -0.431 0.000 0.281 296 Y C 1.404 177.299 175.900 -0.010 0.000 1.132 296 Y CA 0.682 58.757 58.100 -0.042 0.000 1.264 296 Y CB 0.378 38.806 38.460 -0.053 0.000 1.325 296 Y HN 0.128 nan 8.280 nan 0.000 0.514 297 T N -2.061 112.577 114.554 0.140 0.000 2.711 297 T HA 0.522 4.611 4.350 -0.436 0.000 0.302 297 T C -1.428 173.293 174.700 0.034 0.000 1.373 297 T CA -0.725 61.427 62.100 0.086 0.000 1.000 297 T CB 1.664 70.577 68.868 0.075 0.000 1.483 297 T HN 0.053 nan 8.240 nan 0.000 0.499 298 I N 0.509 121.079 120.570 0.000 0.000 2.447 298 I HA 0.690 4.599 4.170 -0.436 0.000 0.287 298 I C -0.987 175.097 176.117 -0.054 0.000 1.023 298 I CA -0.908 60.365 61.300 -0.046 0.000 1.083 298 I CB 1.252 39.177 38.000 -0.125 0.000 1.245 298 I HN 0.677 nan 8.210 nan 0.000 0.434 299 R N 7.644 128.145 120.500 0.003 0.000 2.854 299 R HA 0.631 4.709 4.340 -0.436 0.000 0.271 299 R C -2.718 173.595 176.300 0.021 0.000 0.996 299 R CA -1.736 54.362 56.100 -0.003 0.000 0.961 299 R CB 1.784 32.073 30.300 -0.017 0.000 1.182 299 R HN 0.384 nan 8.270 nan 0.000 0.479 300 P HA 0.223 nan 4.420 nan 0.000 0.282 300 P C -0.892 176.265 177.300 -0.239 0.000 1.259 300 P CA -0.425 62.481 63.100 -0.322 0.000 0.826 300 P CB 1.087 32.590 31.700 -0.329 0.000 1.064 301 L N 1.683 122.728 121.223 -0.298 0.000 2.265 301 L HA 0.432 4.511 4.340 -0.436 0.000 0.289 301 L C 1.369 178.136 176.870 -0.171 0.000 1.033 301 L CA -0.550 54.178 54.840 -0.187 0.000 0.814 301 L CB 1.082 43.042 42.059 -0.164 0.000 1.203 301 L HN 0.486 nan 8.230 nan 0.000 0.423 302 G N 1.598 110.325 108.800 -0.121 0.000 2.684 302 G HA2 0.322 4.021 3.960 -0.436 0.000 0.255 302 G HA3 0.322 4.021 3.960 -0.436 0.000 0.255 302 G C 1.251 176.098 174.900 -0.087 0.000 1.219 302 G CA 0.080 45.120 45.100 -0.100 0.000 0.901 302 G HN 0.607 nan 8.290 nan 0.000 0.548 303 V N -0.429 119.442 119.914 -0.072 0.000 2.317 303 V HA -0.207 3.652 4.120 -0.436 0.000 0.251 303 V C 2.805 178.867 176.094 -0.053 0.000 1.065 303 V CA 3.642 65.906 62.300 -0.060 0.000 1.049 303 V CB -1.062 30.733 31.823 -0.048 0.000 0.651 303 V HN 0.819 nan 8.190 nan 0.000 0.450 304 T N -1.204 113.321 114.554 -0.049 0.000 2.777 304 T HA 0.233 4.321 4.350 -0.436 0.000 0.266 304 T C 1.500 176.174 174.700 -0.045 0.000 1.040 304 T CA 2.466 64.541 62.100 -0.041 0.000 1.141 304 T CB -0.267 68.580 68.868 -0.036 0.000 0.868 304 T HN 2.062 nan 8.240 nan 0.000 0.444 305 G N -0.188 108.579 108.800 -0.055 0.000 2.183 305 G HA2 -0.098 3.600 3.960 -0.436 0.000 0.168 305 G HA3 -0.098 3.600 3.960 -0.436 0.000 0.168 305 G C -0.042 174.826 174.900 -0.054 0.000 1.008 305 G CA -0.041 45.025 45.100 -0.057 0.000 0.677 305 G HN 0.626 nan 8.290 nan 0.000 0.498 306 V N 1.504 121.388 119.914 -0.051 0.000 2.567 306 V HA 0.737 4.595 4.120 -0.436 0.000 0.289 306 V C 1.142 177.204 176.094 -0.054 0.000 1.049 306 V CA -0.206 62.067 62.300 -0.044 0.000 0.969 306 V CB 1.474 33.275 31.823 -0.037 0.000 0.995 306 V HN 1.076 nan 8.190 nan 0.000 0.471 307 A N 3.773 126.566 122.820 -0.045 0.000 2.511 307 A HA 0.579 4.637 4.320 -0.436 0.000 0.242 307 A C 0.893 178.450 177.584 -0.046 0.000 1.069 307 A CA 0.541 52.550 52.037 -0.048 0.000 0.763 307 A CB 0.009 18.991 19.000 -0.030 0.000 1.001 307 A HN 1.097 nan 8.150 nan 0.000 0.498 308 G N 0.751 109.517 108.800 -0.057 0.000 2.531 308 G HA2 0.471 4.169 3.960 -0.436 0.000 0.253 308 G HA3 0.471 4.169 3.960 -0.436 0.000 0.253 308 G C -0.184 174.696 174.900 -0.034 0.000 1.439 308 G CA -0.484 44.587 45.100 -0.049 0.000 1.056 308 G HN 0.699 nan 8.290 nan 0.000 0.555 309 E N 0.629 120.812 120.200 -0.028 0.000 2.373 309 E HA 0.244 4.333 4.350 -0.436 0.000 0.263 309 E C -2.134 174.456 176.600 -0.017 0.000 1.073 309 E CA -1.537 54.852 56.400 -0.017 0.000 0.894 309 E CB 0.835 30.529 29.700 -0.010 0.000 1.008 309 E HN 0.039 nan 8.360 nan 0.000 0.420 310 P HA 0.012 nan 4.420 nan 0.000 0.264 310 P C -0.355 176.942 177.300 -0.005 0.000 1.193 310 P CA 0.387 63.485 63.100 -0.004 0.000 0.763 310 P CB 0.382 32.090 31.700 0.013 0.000 0.810 311 L N 5.611 126.808 121.223 -0.043 0.000 2.399 311 L HA 0.388 4.467 4.340 -0.436 0.000 0.266 311 L C -1.597 175.317 176.870 0.073 0.000 1.114 311 L CA -2.096 52.720 54.840 -0.040 0.000 0.804 311 L CB 0.225 42.085 42.059 -0.333 0.000 1.146 311 L HN 0.270 nan 8.230 nan 0.000 0.451 312 P HA 0.137 nan 4.420 nan 0.000 0.271 312 P C -1.063 176.387 177.300 0.249 0.000 1.216 312 P CA -0.059 63.148 63.100 0.177 0.000 0.771 312 P CB 1.359 33.149 31.700 0.150 0.000 0.864 313 V N 3.120 123.152 119.914 0.196 0.000 2.686 313 V HA 0.192 4.051 4.120 -0.436 0.000 0.306 313 V C 0.047 176.224 176.094 0.139 0.000 1.065 313 V CA -0.079 62.335 62.300 0.191 0.000 0.894 313 V CB 2.019 33.984 31.823 0.238 0.000 1.004 313 V HN 0.470 nan 8.190 nan 0.000 0.424 314 D N 1.584 121.966 120.400 -0.030 0.000 2.527 314 D HA 0.316 4.694 4.640 -0.436 0.000 0.224 314 D C 0.146 175.987 176.300 -0.765 0.000 1.217 314 D CA 0.561 54.476 54.000 -0.142 0.000 0.819 314 D CB 0.911 41.676 40.800 -0.058 0.000 1.061 314 D HN 0.715 nan 8.370 nan 0.000 0.515 315 S N -1.815 113.328 115.700 -0.929 0.000 2.595 315 S HA 0.216 4.425 4.470 -0.436 0.000 0.270 315 S C 0.370 174.708 174.600 -0.436 0.000 1.145 315 S CA -0.841 56.693 58.200 -1.110 0.000 0.825 315 S CB 1.293 64.174 63.200 -0.532 0.000 1.107 315 S HN -0.104 nan 8.310 nan 0.000 0.461 316 E N 0.825 120.959 120.200 -0.110 0.000 2.110 316 E HA -0.142 3.946 4.350 -0.436 0.000 0.193 316 E C 1.681 178.468 176.600 0.312 0.000 0.988 316 E CA 1.133 57.693 56.400 0.266 0.000 0.804 316 E CB -0.160 29.809 29.700 0.448 0.000 0.745 316 E HN 0.650 nan 8.360 nan 0.000 0.458 317 K N 0.994 121.356 120.400 -0.064 0.000 2.103 317 K HA -0.214 3.845 4.320 -0.436 0.000 0.207 317 K C 1.551 178.198 176.600 0.079 0.000 1.048 317 K CA 1.646 57.873 56.287 -0.101 0.000 0.930 317 K CB 0.073 32.279 32.500 -0.489 0.000 0.716 317 K HN 0.003 nan 8.250 nan 0.000 0.444 318 D N 0.694 121.075 120.400 -0.032 0.000 2.158 318 D HA -0.180 4.199 4.640 -0.436 0.000 0.197 318 D C 1.842 178.160 176.300 0.031 0.000 0.995 318 D CA 1.215 55.162 54.000 -0.088 0.000 0.846 318 D CB -0.091 40.651 40.800 -0.098 0.000 0.941 318 D HN 0.349 nan 8.370 nan 0.000 0.456 319 I N -0.134 120.567 120.570 0.219 0.000 2.202 319 I HA -0.243 3.665 4.170 -0.436 0.000 0.242 319 I C 2.137 178.355 176.117 0.170 0.000 1.091 319 I CA 0.711 62.155 61.300 0.241 0.000 1.368 319 I CB -0.313 37.794 38.000 0.179 0.000 1.058 319 I HN -0.127 nan 8.210 nan 0.000 0.410 320 F N 1.297 121.345 119.950 0.164 0.000 2.161 320 F HA -0.256 3.976 4.527 -0.492 0.000 0.300 320 F C 2.314 178.193 175.800 0.131 0.000 1.089 320 F CA 1.554 59.689 58.000 0.226 0.000 1.282 320 F CB -0.605 38.619 39.000 0.373 0.000 1.010 320 F HN 0.124 nan 8.300 nan 0.000 0.485 321 D N -0.997 119.530 120.400 0.211 0.000 2.117 321 D HA -0.208 4.171 4.640 -0.436 0.000 0.197 321 D C 2.246 178.522 176.300 -0.040 0.000 0.987 321 D CA 1.379 55.405 54.000 0.043 0.000 0.829 321 D CB -0.712 40.025 40.800 -0.106 0.000 0.961 321 D HN 0.326 nan 8.370 nan 0.000 0.460 322 Y N 1.098 121.314 120.300 -0.140 0.000 2.193 322 Y HA -0.166 4.119 4.550 -0.442 0.000 0.285 322 Y C 2.282 177.834 175.900 -0.580 0.000 1.166 322 Y CA 0.723 58.574 58.100 -0.416 0.000 1.181 322 Y CB -0.196 37.874 38.460 -0.650 0.000 0.976 322 Y HN 0.066 nan 8.280 nan 0.000 0.520 323 I N -1.841 118.583 120.570 -0.243 0.000 3.861 323 I HA 0.152 4.061 4.170 -0.436 0.000 0.329 323 I C -0.060 176.106 176.117 0.082 0.000 1.321 323 I CA 0.039 61.217 61.300 -0.202 0.000 1.126 323 I CB -0.295 37.517 38.000 -0.313 0.000 1.018 323 I HN 0.140 nan 8.210 nan 0.000 0.407 324 Q N 0.312 120.198 119.800 0.144 0.000 2.463 324 Q HA -0.180 3.899 4.340 -0.436 0.000 0.299 324 Q C -1.256 175.001 176.000 0.428 0.000 1.353 324 Q CA 0.580 56.532 55.803 0.249 0.000 0.828 324 Q CB -1.340 27.535 28.738 0.230 0.000 1.157 324 Q HN 0.691 nan 8.270 nan 0.000 0.436 325 W N 1.224 122.626 121.300 0.171 0.000 2.587 325 W HA 0.418 4.795 4.660 -0.472 0.000 0.324 325 W C 0.276 176.933 176.519 0.229 0.000 1.040 325 W CA -1.185 56.260 57.345 0.168 0.000 1.222 325 W CB 1.032 30.606 29.460 0.190 0.000 1.381 325 W HN -0.079 nan 8.180 nan 0.000 0.483 326 K N 2.713 123.271 120.400 0.263 0.000 2.382 326 K HA -0.020 4.039 4.320 -0.436 0.000 0.275 326 K C -0.278 176.404 176.600 0.137 0.000 1.009 326 K CA -0.447 55.932 56.287 0.154 0.000 0.970 326 K CB 0.574 33.095 32.500 0.034 0.000 0.934 326 K HN 0.343 nan 8.250 nan 0.000 0.479 327 Y N 2.646 122.872 120.300 -0.123 0.000 2.712 327 Y HA -0.092 4.432 4.550 -0.043 0.000 0.333 327 Y C -0.197 175.424 175.900 -0.466 0.000 1.225 327 Y CA 0.563 58.355 58.100 -0.513 0.000 1.499 327 Y CB 0.466 38.684 38.460 -0.403 0.000 1.288 327 Y HN 0.411 nan 8.280 nan 0.000 0.575 328 R N 4.917 124.562 120.500 -1.425 0.000 2.439 328 R HA 0.234 4.312 4.340 -0.436 0.000 0.310 328 R C -0.457 175.108 176.300 -1.226 0.000 0.955 328 R CA -1.008 54.553 56.100 -0.899 0.000 0.853 328 R CB 1.378 31.477 30.300 -0.335 0.000 1.171 328 R HN 0.641 nan 8.270 nan 0.000 0.449 329 E N 2.887 122.592 120.200 -0.825 0.000 2.425 329 E HA -0.014 4.075 4.350 -0.436 0.000 0.258 329 E C -1.623 174.744 176.600 -0.388 0.000 1.151 329 E CA -1.589 54.489 56.400 -0.537 0.000 0.958 329 E CB 0.429 29.977 29.700 -0.254 0.000 0.968 329 E HN 0.311 nan 8.360 nan 0.000 0.451 330 P HA -0.214 nan 4.420 nan 0.000 0.216 330 P C 1.154 178.321 177.300 -0.222 0.000 1.153 330 P CA 2.128 65.106 63.100 -0.203 0.000 0.858 330 P CB 0.074 31.711 31.700 -0.105 0.000 0.789 331 K N -0.868 119.421 120.400 -0.185 0.000 2.360 331 K HA -0.121 3.938 4.320 -0.436 0.000 0.201 331 K C 0.528 177.023 176.600 -0.175 0.000 1.046 331 K CA 1.514 57.703 56.287 -0.165 0.000 0.940 331 K CB -0.565 31.852 32.500 -0.138 0.000 0.748 331 K HN 0.129 nan 8.250 nan 0.000 0.465 332 D N 1.031 121.298 120.400 -0.221 0.000 2.463 332 D HA 0.085 4.463 4.640 -0.436 0.000 0.224 332 D C 0.336 176.484 176.300 -0.253 0.000 1.174 332 D CA 0.032 53.908 54.000 -0.207 0.000 0.829 332 D CB 0.541 41.218 40.800 -0.205 0.000 0.993 332 D HN 0.285 nan 8.370 nan 0.000 0.497 333 R N -0.132 120.161 120.500 -0.345 0.000 2.546 333 R HA 0.190 4.269 4.340 -0.436 0.000 0.320 333 R C 0.343 176.496 176.300 -0.247 0.000 1.021 333 R CA -0.109 55.656 56.100 -0.558 0.000 1.088 333 R CB 0.651 30.319 30.300 -1.052 0.000 1.278 333 R HN -0.187 nan 8.270 nan 0.000 0.557 334 S N 2.012 117.633 115.700 -0.132 0.000 4.087 334 S HA 0.113 4.322 4.470 -0.436 0.000 0.213 334 S C -0.093 174.509 174.600 0.003 0.000 1.415 334 S CA -0.030 58.138 58.200 -0.054 0.000 0.893 334 S CB -0.020 63.142 63.200 -0.062 0.000 1.529 334 S HN 0.225 nan 8.310 nan 0.000 0.457 335 E N 0.000 120.239 120.200 0.065 0.000 2.725 335 E HA 0.000 4.089 4.350 -0.436 0.000 0.291 335 E CA 0.000 56.450 56.400 0.083 0.000 0.976 335 E CB 0.000 29.790 29.700 0.149 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440