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 1kyq_1_C DATA FIRST_RESID 2 DATA SEQUENCE VKSLQLAHQL KDKRILLIGG GEVGLTRLYK LXPTGCKLTL VSPDLHKSII DATA SEQUENCE PKFGKFIQXX XXXXXXXXXK RFINPNWDPT KNEIYEYIRS DFKDEYLDLE DATA SEQUENCE NENDAWYIIX TCIPDHPESA RIYHLCKERF GKQQLVNVAD KPDLCDFYFG DATA SEQUENCE ANLEIGDRLQ ILISTNGLSP RFGALVRDEI RNLFTQXGDL ALEDAVVKLG DATA SEQUENCE ELRRGIRLLA PDDKDVKYRX DWARRCTDLF GIQHCHNIDV KRLLDLFKVX DATA SEQUENCE FQEQNCSLQF PPRERLLSEY CS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.103 176.094 0.015 0.000 1.182 2 V CA 0.000 62.306 62.300 0.011 0.000 1.235 2 V CB 0.000 31.829 31.823 0.010 0.000 1.184 3 K N 1.456 121.863 120.400 0.012 0.000 2.123 3 K HA 0.711 5.031 4.320 -0.000 0.000 0.248 3 K C 0.088 176.696 176.600 0.013 0.000 0.969 3 K CA -0.402 55.896 56.287 0.017 0.000 0.882 3 K CB 1.771 34.279 32.500 0.014 0.000 1.080 3 K HN 0.854 nan 8.250 nan 0.000 0.441 4 S N 0.891 116.603 115.700 0.020 0.000 2.593 4 S HA 0.196 4.666 4.470 -0.000 0.000 0.269 4 S C -0.194 174.409 174.600 0.004 0.000 1.334 4 S CA -0.852 57.351 58.200 0.005 0.000 1.015 4 S CB 0.539 63.752 63.200 0.022 0.000 0.912 4 S HN 0.433 nan 8.310 nan 0.000 0.541 5 L N 1.996 123.216 121.223 -0.005 0.000 2.255 5 L HA 0.367 4.706 4.340 -0.000 0.000 0.289 5 L C -0.301 176.571 176.870 0.002 0.000 1.046 5 L CA -0.004 54.834 54.840 -0.002 0.000 0.816 5 L CB 0.687 42.742 42.059 -0.007 0.000 1.197 5 L HN 0.760 nan 8.230 nan 0.000 0.427 6 Q N 5.958 125.762 119.800 0.006 0.000 2.274 6 Q HA 0.585 4.924 4.340 -0.000 0.000 0.256 6 Q C -1.231 174.759 176.000 -0.017 0.000 0.927 6 Q CA -0.181 55.628 55.803 0.010 0.000 0.939 6 Q CB 1.608 30.359 28.738 0.023 0.000 1.201 6 Q HN 0.615 nan 8.270 nan 0.000 0.426 7 L N 0.942 122.147 121.223 -0.030 0.000 2.371 7 L HA 0.784 5.123 4.340 -0.000 0.000 0.262 7 L C -0.714 176.087 176.870 -0.115 0.000 1.006 7 L CA -1.213 53.552 54.840 -0.125 0.000 0.818 7 L CB 1.986 43.885 42.059 -0.267 0.000 1.354 7 L HN 0.577 nan 8.230 nan 0.000 0.415 8 A N 1.031 123.755 122.820 -0.161 0.000 2.322 8 A HA 0.468 4.787 4.320 -0.000 0.000 0.327 8 A C -0.629 176.867 177.584 -0.147 0.000 1.394 8 A CA -0.485 51.504 52.037 -0.080 0.000 0.921 8 A CB -0.157 18.817 19.000 -0.045 0.000 1.153 8 A HN 0.676 nan 8.150 nan 0.000 0.523 9 H N 2.096 121.162 119.070 -0.006 0.000 2.610 9 H HA 0.187 4.743 4.556 -0.001 0.000 0.336 9 H C -0.357 174.963 175.328 -0.013 0.000 1.087 9 H CA 0.051 56.110 56.048 0.019 0.000 1.405 9 H CB 1.142 30.966 29.762 0.104 0.000 1.460 9 H HN 0.597 nan 8.280 nan 0.000 0.538 10 Q N 3.775 123.590 119.800 0.025 0.000 2.421 10 Q HA 0.175 4.515 4.340 -0.000 0.000 0.242 10 Q C 0.801 176.754 176.000 -0.078 0.000 1.024 10 Q CA -0.222 55.564 55.803 -0.028 0.000 0.891 10 Q CB 1.014 29.715 28.738 -0.061 0.000 1.222 10 Q HN 0.594 nan 8.270 nan 0.000 0.483 11 L N 0.865 122.076 121.223 -0.021 0.000 2.667 11 L HA 0.204 4.544 4.340 -0.000 0.000 0.232 11 L C 0.880 177.749 176.870 -0.002 0.000 1.138 11 L CA -0.175 54.643 54.840 -0.035 0.000 0.921 11 L CB 0.128 42.224 42.059 0.062 0.000 1.180 11 L HN 0.357 nan 8.230 nan 0.000 0.487 12 K N 1.827 122.229 120.400 0.002 0.000 2.466 12 K HA -0.123 4.197 4.320 -0.000 0.000 0.278 12 K C 0.115 176.744 176.600 0.048 0.000 1.048 12 K CA 0.532 56.843 56.287 0.039 0.000 1.088 12 K CB 0.179 32.686 32.500 0.012 0.000 0.884 12 K HN 0.155 nan 8.250 nan 0.000 0.478 13 D N 1.755 122.242 120.400 0.144 0.000 3.079 13 D HA -0.176 4.464 4.640 -0.000 0.000 0.214 13 D C -0.709 175.579 176.300 -0.020 0.000 1.145 13 D CA 1.196 55.270 54.000 0.122 0.000 0.958 13 D CB -0.255 40.590 40.800 0.075 0.000 1.117 13 D HN 0.603 nan 8.370 nan 0.000 0.416 14 K N 0.781 121.161 120.400 -0.034 0.000 2.174 14 K HA 0.282 4.601 4.320 -0.000 0.000 0.275 14 K C 0.647 177.223 176.600 -0.040 0.000 1.015 14 K CA -0.623 55.620 56.287 -0.073 0.000 0.933 14 K CB 1.165 33.587 32.500 -0.130 0.000 1.025 14 K HN -0.105 nan 8.250 nan 0.000 0.463 15 R N 2.445 122.905 120.500 -0.066 0.000 2.442 15 R HA 0.265 4.605 4.340 -0.000 0.000 0.291 15 R C 0.103 176.560 176.300 0.263 0.000 1.069 15 R CA -0.188 55.898 56.100 -0.024 0.000 1.022 15 R CB 0.112 30.226 30.300 -0.309 0.000 0.976 15 R HN 0.447 nan 8.270 nan 0.000 0.443 16 I N 4.119 124.889 120.570 0.333 0.000 2.545 16 I HA 0.283 4.452 4.170 -0.000 0.000 0.292 16 I C -0.403 175.882 176.117 0.279 0.000 1.040 16 I CA -1.215 60.274 61.300 0.315 0.000 1.068 16 I CB 1.708 39.816 38.000 0.179 0.000 1.251 16 I HN 0.304 nan 8.210 nan 0.000 0.424 17 L N 7.392 128.629 121.223 0.023 0.000 2.305 17 L HA 0.589 4.928 4.340 -0.000 0.000 0.284 17 L C -1.257 175.521 176.870 -0.152 0.000 1.013 17 L CA -0.455 54.184 54.840 -0.336 0.000 0.819 17 L CB 1.395 42.818 42.059 -1.061 0.000 1.227 17 L HN 0.477 nan 8.230 nan 0.000 0.417 18 L N 6.689 127.869 121.223 -0.071 0.000 2.325 18 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 18 L C -1.105 175.761 176.870 -0.006 0.000 1.004 18 L CA -0.100 54.727 54.840 -0.023 0.000 0.823 18 L CB 1.369 43.431 42.059 0.006 0.000 1.236 18 L HN 0.559 nan 8.230 nan 0.000 0.415 19 I N 5.419 125.980 120.570 -0.015 0.000 2.355 19 I HA 0.732 4.902 4.170 -0.000 0.000 0.288 19 I C 0.327 176.467 176.117 0.038 0.000 0.999 19 I CA -0.380 60.936 61.300 0.026 0.000 1.163 19 I CB 1.440 39.416 38.000 -0.040 0.000 1.316 19 I HN 0.808 nan 8.210 nan 0.000 0.454 20 G N 3.665 112.509 108.800 0.074 0.000 3.448 20 G HA2 0.096 4.056 3.960 -0.000 0.000 0.685 20 G HA3 0.096 4.056 3.960 -0.000 0.000 0.685 20 G C -0.161 174.773 174.900 0.056 0.000 1.151 20 G CA -0.506 44.634 45.100 0.068 0.000 1.023 20 G HN 1.016 nan 8.290 nan 0.000 0.499 21 G N 0.786 109.628 108.800 0.069 0.000 4.804 21 G HA2 0.709 4.669 3.960 -0.000 0.000 0.310 21 G HA3 0.709 4.669 3.960 -0.000 0.000 0.310 21 G C 0.753 175.684 174.900 0.052 0.000 1.389 21 G CA 0.785 45.909 45.100 0.040 0.000 1.106 21 G HN 1.255 nan 8.290 nan 0.000 0.595 22 G N -0.153 108.681 108.800 0.058 0.000 2.945 22 G HA2 0.357 4.317 3.960 -0.000 0.000 0.156 22 G HA3 0.357 4.317 3.960 -0.000 0.000 0.156 22 G C 0.855 175.809 174.900 0.089 0.000 1.375 22 G CA -0.156 45.002 45.100 0.096 0.000 1.039 22 G HN 0.120 nan 8.290 nan 0.000 0.586 23 E N -0.486 119.779 120.200 0.108 0.000 2.051 23 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 23 E C 2.765 179.363 176.600 -0.003 0.000 0.991 23 E CA 1.034 57.474 56.400 0.066 0.000 0.799 23 E CB -0.543 29.210 29.700 0.089 0.000 0.748 23 E HN 0.156 nan 8.360 nan 0.000 0.449 24 V N 1.099 121.014 119.914 0.001 0.000 2.453 24 V HA -0.117 4.002 4.120 -0.000 0.000 0.247 24 V C 2.458 178.526 176.094 -0.044 0.000 1.048 24 V CA 1.763 64.050 62.300 -0.022 0.000 1.049 24 V CB -1.053 30.761 31.823 -0.015 0.000 0.672 24 V HN 0.313 nan 8.190 nan 0.000 0.457 25 G N 0.273 109.053 108.800 -0.034 0.000 2.440 25 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 25 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 25 G C 1.591 176.427 174.900 -0.108 0.000 1.154 25 G CA 1.259 46.328 45.100 -0.052 0.000 0.767 25 G HN 0.437 nan 8.290 nan 0.000 0.552 26 L N 1.655 122.803 121.223 -0.124 0.000 2.012 26 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 26 L C 3.195 179.950 176.870 -0.192 0.000 1.073 26 L CA 3.020 57.732 54.840 -0.214 0.000 0.748 26 L CB -1.100 40.781 42.059 -0.296 0.000 0.891 26 L HN 0.398 nan 8.230 nan 0.000 0.431 27 T N -3.353 111.183 114.554 -0.031 0.000 2.788 27 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 27 T C 2.052 176.708 174.700 -0.074 0.000 1.044 27 T CA 0.812 62.962 62.100 0.085 0.000 1.139 27 T CB -0.416 68.458 68.868 0.009 0.000 0.867 27 T HN 0.256 nan 8.240 nan 0.000 0.454 28 R N 1.387 121.786 120.500 -0.169 0.000 2.081 28 R HA 0.161 4.501 4.340 -0.000 0.000 0.235 28 R C 2.580 178.759 176.300 -0.201 0.000 1.131 28 R CA 0.919 56.884 56.100 -0.224 0.000 0.960 28 R CB -1.407 28.809 30.300 -0.140 0.000 0.856 28 R HN 0.453 nan 8.270 nan 0.000 0.436 29 L N -0.515 120.536 121.223 -0.286 0.000 2.079 29 L HA -0.195 4.144 4.340 -0.000 0.000 0.210 29 L C 2.334 178.866 176.870 -0.563 0.000 1.081 29 L CA 1.390 55.921 54.840 -0.515 0.000 0.752 29 L CB -0.587 41.019 42.059 -0.755 0.000 0.896 29 L HN 0.147 nan 8.230 nan 0.000 0.433 30 Y N 0.376 120.559 120.300 -0.194 0.000 2.165 30 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 30 Y C 2.617 178.478 175.900 -0.065 0.000 1.155 30 Y CA 1.299 59.371 58.100 -0.048 0.000 1.164 30 Y CB -0.172 38.297 38.460 0.016 0.000 0.978 30 Y HN 0.096 nan 8.280 nan 0.000 0.513 31 K N -0.028 120.400 120.400 0.046 0.000 2.103 31 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 31 K C 0.602 177.233 176.600 0.053 0.000 1.052 31 K CA 0.569 56.882 56.287 0.043 0.000 0.945 31 K CB -0.101 32.383 32.500 -0.027 0.000 0.722 31 K HN 0.186 nan 8.250 nan 0.000 0.443 35 T N -3.256 111.347 114.554 0.082 0.000 3.081 35 T HA 0.423 4.773 4.350 -0.000 0.000 0.250 35 T C 1.515 176.268 174.700 0.088 0.000 1.100 35 T CA 0.998 63.146 62.100 0.080 0.000 1.038 35 T CB -0.004 68.918 68.868 0.091 0.000 0.962 35 T HN 0.456 nan 8.240 nan 0.000 0.516 36 G N 1.251 110.119 108.800 0.114 0.000 2.162 36 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.260 36 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.260 36 G C 0.489 175.553 174.900 0.272 0.000 0.976 36 G CA 0.067 45.255 45.100 0.146 0.000 0.655 36 G HN 1.344 nan 8.290 nan 0.000 0.533 37 C N -0.479 118.955 119.300 0.224 0.000 2.689 37 C HA 0.709 5.169 4.460 -0.000 0.000 0.409 37 C C 0.848 175.968 174.990 0.217 0.000 1.293 37 C CA -0.867 58.262 59.018 0.186 0.000 2.136 37 C CB 1.092 28.909 27.740 0.128 0.000 2.719 37 C HN 0.534 nan 8.230 nan 0.000 0.644 38 K N 2.670 123.045 120.400 -0.042 0.000 2.300 38 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 38 K C -1.011 175.464 176.600 -0.208 0.000 1.083 38 K CA -0.334 55.651 56.287 -0.503 0.000 0.958 38 K CB 0.397 32.344 32.500 -0.921 0.000 1.318 38 K HN 0.867 nan 8.250 nan 0.000 0.448 39 L N 3.006 124.192 121.223 -0.061 0.000 2.322 39 L HA 0.414 4.753 4.340 -0.000 0.000 0.279 39 L C -0.731 176.243 176.870 0.174 0.000 1.036 39 L CA -0.196 54.703 54.840 0.098 0.000 0.807 39 L CB 1.886 43.996 42.059 0.085 0.000 1.226 39 L HN 0.435 nan 8.230 nan 0.000 0.433 40 T N 5.665 120.354 114.554 0.226 0.000 2.770 40 T HA 0.443 4.792 4.350 -0.000 0.000 0.283 40 T C -0.826 173.946 174.700 0.120 0.000 0.988 40 T CA -0.235 61.993 62.100 0.214 0.000 0.957 40 T CB 1.104 70.158 68.868 0.309 0.000 0.930 40 T HN 0.367 nan 8.240 nan 0.000 0.443 41 L N 5.826 127.142 121.223 0.155 0.000 2.287 41 L HA 0.657 4.997 4.340 -0.000 0.000 0.287 41 L C -0.955 176.026 176.870 0.185 0.000 1.022 41 L CA -0.508 54.430 54.840 0.163 0.000 0.814 41 L CB 1.121 43.295 42.059 0.192 0.000 1.217 41 L HN 0.396 nan 8.230 nan 0.000 0.420 42 V N 4.557 124.544 119.914 0.122 0.000 2.347 42 V HA 0.767 4.887 4.120 -0.000 0.000 0.280 42 V C -0.048 176.146 176.094 0.167 0.000 1.021 42 V CA -0.232 62.123 62.300 0.092 0.000 0.847 42 V CB 1.019 32.929 31.823 0.145 0.000 0.990 42 V HN 0.857 nan 8.190 nan 0.000 0.444 43 S N 6.023 121.839 115.700 0.193 0.000 2.570 43 S HA 0.446 4.916 4.470 -0.000 0.000 0.286 43 S C -2.256 172.477 174.600 0.221 0.000 1.143 43 S CA -0.585 57.747 58.200 0.220 0.000 0.921 43 S CB 2.418 65.760 63.200 0.237 0.000 1.108 43 S HN 0.453 nan 8.310 nan 0.000 0.456 44 P HA 0.084 nan 4.420 nan 0.000 0.219 44 P C -0.223 177.174 177.300 0.161 0.000 1.150 44 P CA 1.047 64.226 63.100 0.131 0.000 0.814 44 P CB 0.073 31.831 31.700 0.098 0.000 0.787 45 D N -0.733 119.754 120.400 0.146 0.000 2.477 45 D HA 0.516 5.156 4.640 -0.000 0.000 0.234 45 D C -0.347 176.002 176.300 0.082 0.000 1.048 45 D CA -0.485 53.579 54.000 0.106 0.000 0.959 45 D CB 2.402 43.238 40.800 0.060 0.000 1.408 45 D HN -0.089 nan 8.370 nan 0.000 0.496 46 L N 0.711 121.942 121.223 0.014 0.000 2.401 46 L HA 0.220 4.559 4.340 -0.000 0.000 0.266 46 L C 0.193 177.065 176.870 0.003 0.000 0.991 46 L CA -0.894 53.929 54.840 -0.027 0.000 0.818 46 L CB 2.572 44.527 42.059 -0.173 0.000 1.321 46 L HN 0.406 nan 8.230 nan 0.000 0.413 47 H N 2.961 121.997 119.070 -0.056 0.000 2.929 47 H HA 0.019 4.575 4.556 -0.000 0.000 0.358 47 H C 0.426 175.717 175.328 -0.063 0.000 1.111 47 H CA 0.879 56.903 56.048 -0.041 0.000 1.409 47 H CB 1.216 30.963 29.762 -0.024 0.000 1.373 47 H HN 0.578 nan 8.280 nan 0.000 0.610 48 K N 2.037 122.309 120.400 -0.212 0.000 2.147 48 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 48 K C 2.082 178.719 176.600 0.061 0.000 1.049 48 K CA 1.287 57.525 56.287 -0.081 0.000 0.936 48 K CB 0.217 32.619 32.500 -0.164 0.000 0.722 48 K HN 0.456 nan 8.250 nan 0.000 0.446 49 S N 1.222 117.103 115.700 0.302 0.000 2.453 49 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 49 S C 1.829 176.410 174.600 -0.031 0.000 1.005 49 S CA 0.637 58.902 58.200 0.109 0.000 0.949 49 S CB -0.130 63.134 63.200 0.107 0.000 0.774 49 S HN 0.224 nan 8.310 nan 0.000 0.510 50 I N 1.513 122.090 120.570 0.011 0.000 2.142 50 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 50 I C 2.086 178.143 176.117 -0.101 0.000 1.078 50 I CA 1.336 62.626 61.300 -0.018 0.000 1.343 50 I CB -0.412 37.566 38.000 -0.037 0.000 1.046 50 I HN 0.269 nan 8.210 nan 0.000 0.405 51 I N 0.807 121.277 120.570 -0.166 0.000 2.142 51 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 51 I C -0.306 175.711 176.117 -0.167 0.000 1.078 51 I CA 1.509 62.679 61.300 -0.217 0.000 1.343 51 I CB -2.100 35.742 38.000 -0.263 0.000 1.046 51 I HN 0.172 nan 8.210 nan 0.000 0.405 52 P HA -0.179 nan 4.420 nan 0.000 0.215 52 P C 1.406 178.588 177.300 -0.196 0.000 1.157 52 P CA 1.720 64.738 63.100 -0.137 0.000 0.868 52 P CB -0.128 31.505 31.700 -0.111 0.000 0.788 53 K N -1.522 118.677 120.400 -0.335 0.000 2.062 53 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 53 K C 1.656 177.883 176.600 -0.622 0.000 1.051 53 K CA 1.309 57.204 56.287 -0.654 0.000 0.941 53 K CB -0.222 31.558 32.500 -1.199 0.000 0.719 53 K HN 0.220 nan 8.250 nan 0.000 0.440 54 F N -1.296 118.630 119.950 -0.040 0.000 2.798 54 F HA 0.268 4.795 4.527 -0.000 0.000 0.328 54 F C 0.669 176.506 175.800 0.063 0.000 1.098 54 F CA -0.651 57.354 58.000 0.008 0.000 1.172 54 F CB 1.999 40.974 39.000 -0.041 0.000 1.072 54 F HN -0.042 nan 8.300 nan 0.000 0.555 55 G N 0.685 109.545 108.800 0.099 0.000 4.485 55 G HA2 0.117 4.077 3.960 -0.000 0.000 0.238 55 G HA3 0.117 4.077 3.960 -0.000 0.000 0.238 55 G C 0.368 175.108 174.900 -0.267 0.000 1.216 55 G CA -0.410 44.675 45.100 -0.024 0.000 0.611 55 G HN 0.020 nan 8.290 nan 0.000 0.422 56 K N 0.192 120.574 120.400 -0.031 0.000 2.209 56 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 56 K C 2.124 178.693 176.600 -0.053 0.000 1.048 56 K CA 1.585 57.838 56.287 -0.058 0.000 0.940 56 K CB -0.235 32.273 32.500 0.013 0.000 0.729 56 K HN 0.623 nan 8.250 nan 0.000 0.451 57 F N 0.170 120.129 119.950 0.015 0.000 2.250 57 F HA -0.151 4.375 4.527 -0.001 0.000 0.301 57 F C 1.601 177.411 175.800 0.016 0.000 1.077 57 F CA 0.928 58.952 58.000 0.040 0.000 1.348 57 F CB -0.735 38.312 39.000 0.079 0.000 1.040 57 F HN -0.135 nan 8.300 nan 0.000 0.509 58 I N 1.517 121.474 120.570 -1.022 0.000 2.335 58 I HA -0.288 3.881 4.170 -0.000 0.000 0.251 58 I C 1.532 177.353 176.117 -0.493 0.000 1.129 58 I CA 1.295 62.046 61.300 -0.916 0.000 1.402 58 I CB -1.081 36.282 38.000 -1.062 0.000 1.069 58 I HN 0.462 nan 8.210 nan 0.000 0.424 72 R N 0.800 121.062 120.500 -0.397 0.000 2.445 72 R HA 0.450 4.790 4.340 -0.000 0.000 0.308 72 R C -1.322 174.741 176.300 -0.394 0.000 0.961 72 R CA -0.433 55.481 56.100 -0.309 0.000 0.862 72 R CB 0.857 31.042 30.300 -0.192 0.000 1.144 72 R HN -0.150 nan 8.270 nan 0.000 0.447 73 F N 3.835 123.796 119.950 0.018 0.000 2.460 73 F HA 0.429 4.956 4.527 -0.000 0.000 0.341 73 F C 0.047 175.979 175.800 0.220 0.000 1.130 73 F CA -0.885 57.224 58.000 0.183 0.000 0.962 73 F CB 1.244 40.412 39.000 0.281 0.000 1.171 73 F HN 0.126 nan 8.300 nan 0.000 0.436 74 I N 2.945 123.625 120.570 0.183 0.000 2.336 74 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 74 I C -0.007 175.893 176.117 -0.362 0.000 0.991 74 I CA -0.619 60.570 61.300 -0.185 0.000 1.227 74 I CB 1.263 39.144 38.000 -0.198 0.000 1.366 74 I HN 0.525 nan 8.210 nan 0.000 0.466 75 N N 9.765 127.917 118.700 -0.914 0.000 2.431 75 N HA 0.123 4.863 4.740 -0.000 0.000 0.265 75 N C -1.501 173.808 175.510 -0.335 0.000 1.184 75 N CA -1.438 50.917 53.050 -1.159 0.000 0.943 75 N CB 1.287 39.047 38.487 -1.212 0.000 1.080 75 N HN 0.356 nan 8.380 nan 0.000 0.477 76 P HA -0.016 nan 4.420 nan 0.000 0.225 76 P C -0.466 176.857 177.300 0.038 0.000 1.156 76 P CA 1.027 64.118 63.100 -0.016 0.000 0.787 76 P CB 0.373 32.081 31.700 0.014 0.000 0.802 77 N N -1.411 117.307 118.700 0.029 0.000 2.467 77 N HA 0.111 4.851 4.740 -0.000 0.000 0.278 77 N C -0.620 174.927 175.510 0.061 0.000 1.306 77 N CA -0.624 52.453 53.050 0.046 0.000 0.905 77 N CB -0.191 38.308 38.487 0.021 0.000 1.236 77 N HN 0.110 nan 8.380 nan 0.000 0.509 78 W N 2.807 124.106 121.300 -0.001 0.000 2.223 78 W HA 0.087 4.747 4.660 0.000 0.000 0.334 78 W C 0.018 176.555 176.519 0.030 0.000 1.334 78 W CA 0.364 57.736 57.345 0.045 0.000 1.246 78 W CB 0.343 29.920 29.460 0.195 0.000 1.184 78 W HN 0.289 nan 8.180 nan 0.000 0.563 79 D N 3.837 123.429 120.400 -1.347 0.000 2.623 79 D HA 0.348 4.988 4.640 -0.000 0.000 0.241 79 D C -2.456 172.821 176.300 -1.705 0.000 1.241 79 D CA -1.565 51.602 54.000 -1.388 0.000 0.788 79 D CB 1.825 42.291 40.800 -0.556 0.000 1.413 79 D HN 0.058 nan 8.370 nan 0.000 0.429 80 P HA -0.114 nan 4.420 nan 0.000 0.219 80 P C 1.216 178.353 177.300 -0.272 0.000 1.146 80 P CA 1.831 64.630 63.100 -0.503 0.000 0.808 80 P CB -0.106 31.480 31.700 -0.188 0.000 0.779 81 T N -4.263 110.127 114.554 -0.273 0.000 3.088 81 T HA 0.067 4.416 4.350 -0.000 0.000 0.259 81 T C 1.630 176.260 174.700 -0.117 0.000 1.122 81 T CA 0.408 62.422 62.100 -0.144 0.000 1.095 81 T CB -0.500 68.297 68.868 -0.119 0.000 0.930 81 T HN -0.020 nan 8.240 nan 0.000 0.508 82 K N 1.332 121.616 120.400 -0.194 0.000 2.211 82 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 82 K C 0.358 176.984 176.600 0.043 0.000 1.050 82 K CA 0.518 56.749 56.287 -0.092 0.000 0.945 82 K CB -0.478 31.923 32.500 -0.165 0.000 0.732 82 K HN 0.441 nan 8.250 nan 0.000 0.451 83 N N 1.472 120.221 118.700 0.082 0.000 2.756 83 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 83 N C -1.234 174.459 175.510 0.304 0.000 1.062 83 N CA 0.842 54.007 53.050 0.192 0.000 0.696 83 N CB -0.904 37.709 38.487 0.209 0.000 0.946 83 N HN 0.344 nan 8.380 nan 0.000 0.548 84 E N -0.291 120.117 120.200 0.347 0.000 2.292 84 E HA 0.403 4.753 4.350 -0.000 0.000 0.272 84 E C 0.027 176.944 176.600 0.527 0.000 0.881 84 E CA -0.945 55.718 56.400 0.439 0.000 0.754 84 E CB 1.836 31.786 29.700 0.416 0.000 1.201 84 E HN 0.131 nan 8.360 nan 0.000 0.425 85 I N 2.605 123.430 120.570 0.425 0.000 2.948 85 I HA -0.227 3.943 4.170 -0.000 0.000 0.303 85 I C 0.837 177.182 176.117 0.380 0.000 1.224 85 I CA 0.773 62.285 61.300 0.354 0.000 1.442 85 I CB 0.142 38.342 38.000 0.333 0.000 1.328 85 I HN 0.723 nan 8.210 nan 0.000 0.578 86 Y N 5.239 125.532 120.300 -0.013 0.000 2.343 86 Y HA 0.209 4.758 4.550 -0.001 0.000 0.294 86 Y C 0.751 176.620 175.900 -0.051 0.000 1.122 86 Y CA 0.507 58.441 58.100 -0.277 0.000 1.173 86 Y CB 0.467 38.443 38.460 -0.805 0.000 1.077 86 Y HN 0.615 nan 8.280 nan 0.000 0.542 87 E N -0.073 120.067 120.200 -0.099 0.000 2.278 87 E HA 0.197 4.546 4.350 -0.000 0.000 0.272 87 E C -2.280 174.461 176.600 0.236 0.000 0.890 87 E CA -0.982 55.383 56.400 -0.059 0.000 0.770 87 E CB 1.451 31.055 29.700 -0.159 0.000 1.212 87 E HN 0.116 nan 8.360 nan 0.000 0.415 88 Y N 5.574 125.988 120.300 0.189 0.000 2.328 88 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 88 Y C -1.387 174.610 175.900 0.161 0.000 0.960 88 Y CA -1.022 57.167 58.100 0.148 0.000 1.134 88 Y CB 0.810 39.316 38.460 0.076 0.000 1.166 88 Y HN 0.469 nan 8.280 nan 0.000 0.464 89 I N 7.397 127.699 120.570 -0.447 0.000 2.354 89 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 89 I C -0.019 175.651 176.117 -0.745 0.000 1.007 89 I CA -0.726 60.246 61.300 -0.547 0.000 1.167 89 I CB 1.185 38.820 38.000 -0.609 0.000 1.320 89 I HN 0.508 nan 8.210 nan 0.000 0.458 90 R N 5.430 125.517 120.500 -0.689 0.000 2.429 90 R HA 0.381 4.721 4.340 -0.000 0.000 0.302 90 R C -0.489 175.735 176.300 -0.127 0.000 1.268 90 R CA 0.261 56.103 56.100 -0.430 0.000 1.090 90 R CB 0.268 30.504 30.300 -0.108 0.000 1.102 90 R HN 0.753 nan 8.270 nan 0.000 0.522 91 S N 2.322 117.994 115.700 -0.047 0.000 2.686 91 S HA 0.101 4.570 4.470 -0.000 0.000 0.273 91 S C -1.696 172.982 174.600 0.130 0.000 1.060 91 S CA -1.033 57.205 58.200 0.063 0.000 0.845 91 S CB 0.869 64.135 63.200 0.110 0.000 1.086 91 S HN 0.520 nan 8.310 nan 0.000 0.461 92 D N 1.403 121.887 120.400 0.140 0.000 2.362 92 D HA 0.275 4.914 4.640 -0.000 0.000 0.242 92 D C -0.008 176.440 176.300 0.247 0.000 1.132 92 D CA 0.127 54.229 54.000 0.170 0.000 0.907 92 D CB 0.150 41.024 40.800 0.123 0.000 1.195 92 D HN 0.440 nan 8.370 nan 0.000 0.429 93 F N 1.545 121.582 119.950 0.145 0.000 2.607 93 F HA 0.032 4.558 4.527 -0.001 0.000 0.374 93 F C 0.397 176.215 175.800 0.030 0.000 1.104 93 F CA 0.462 58.569 58.000 0.179 0.000 1.296 93 F CB 0.330 39.391 39.000 0.102 0.000 1.085 93 F HN 0.020 nan 8.300 nan 0.000 0.584 94 K N 4.907 124.565 120.400 -1.237 0.000 2.318 94 K HA 0.185 4.505 4.320 -0.000 0.000 0.249 94 K C 0.251 175.970 176.600 -1.467 0.000 0.942 94 K CA -0.866 54.710 56.287 -1.185 0.000 0.808 94 K CB 1.725 33.538 32.500 -1.145 0.000 1.189 94 K HN 0.501 nan 8.250 nan 0.000 0.428 95 D N 1.748 121.704 120.400 -0.739 0.000 2.149 95 D HA -0.228 4.411 4.640 -0.000 0.000 0.198 95 D C 1.481 177.609 176.300 -0.286 0.000 0.990 95 D CA 1.440 55.227 54.000 -0.354 0.000 0.839 95 D CB 0.179 40.922 40.800 -0.095 0.000 0.948 95 D HN 0.713 nan 8.370 nan 0.000 0.460 96 E N 0.380 120.360 120.200 -0.367 0.000 2.267 96 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 96 E C 1.461 178.046 176.600 -0.025 0.000 0.998 96 E CA 0.771 57.059 56.400 -0.187 0.000 0.830 96 E CB -0.783 28.794 29.700 -0.205 0.000 0.751 96 E HN 0.522 nan 8.360 nan 0.000 0.491 97 Y N 0.892 121.125 120.300 -0.112 0.000 2.639 97 Y HA -0.008 4.542 4.550 -0.000 0.000 0.297 97 Y C 2.104 178.156 175.900 0.254 0.000 1.151 97 Y CA -0.152 57.967 58.100 0.031 0.000 1.335 97 Y CB -0.009 38.406 38.460 -0.075 0.000 0.994 97 Y HN 0.039 nan 8.280 nan 0.000 0.548 98 L N -0.417 121.065 121.223 0.432 0.000 2.313 98 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 98 L C 0.116 177.456 176.870 0.783 0.000 1.119 98 L CA 0.315 55.545 54.840 0.651 0.000 0.809 98 L CB -0.345 42.050 42.059 0.560 0.000 0.933 98 L HN 0.106 nan 8.230 nan 0.000 0.449 99 D N 1.332 122.011 120.400 0.465 0.000 2.425 99 D HA 0.281 4.921 4.640 -0.000 0.000 0.247 99 D C -0.132 176.335 176.300 0.278 0.000 1.147 99 D CA 0.420 54.617 54.000 0.328 0.000 0.879 99 D CB 1.424 42.339 40.800 0.192 0.000 1.179 99 D HN -0.013 nan 8.370 nan 0.000 0.456 100 L N 2.353 123.650 121.223 0.124 0.000 2.309 100 L HA 0.132 4.472 4.340 -0.000 0.000 0.282 100 L C 1.494 178.357 176.870 -0.011 0.000 1.036 100 L CA -0.673 54.139 54.840 -0.047 0.000 0.806 100 L CB 1.385 43.254 42.059 -0.316 0.000 1.220 100 L HN 0.213 nan 8.230 nan 0.000 0.429 101 E N 1.182 121.376 120.200 -0.010 0.000 2.013 101 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 101 E C 0.539 177.127 176.600 -0.019 0.000 1.018 101 E CA 1.062 57.463 56.400 0.002 0.000 0.834 101 E CB -0.346 29.359 29.700 0.009 0.000 0.770 101 E HN 0.484 nan 8.360 nan 0.000 0.459 102 N N 0.964 119.636 118.700 -0.048 0.000 2.483 102 N HA -0.072 4.668 4.740 -0.000 0.000 0.264 102 N C 0.459 175.936 175.510 -0.054 0.000 1.197 102 N CA 0.146 53.166 53.050 -0.051 0.000 0.927 102 N CB 1.107 39.553 38.487 -0.069 0.000 1.065 102 N HN 0.110 nan 8.380 nan 0.000 0.461 103 E N 2.559 122.740 120.200 -0.032 0.000 2.358 103 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 103 E C 0.564 177.151 176.600 -0.022 0.000 1.010 103 E CA 0.927 57.316 56.400 -0.018 0.000 0.856 103 E CB 0.024 29.722 29.700 -0.003 0.000 0.795 103 E HN 0.529 nan 8.360 nan 0.000 0.504 104 N N 0.610 119.287 118.700 -0.038 0.000 2.280 104 N HA -0.035 4.704 4.740 -0.000 0.000 0.192 104 N C -0.597 174.876 175.510 -0.061 0.000 1.109 104 N CA 0.068 53.097 53.050 -0.035 0.000 0.855 104 N CB 0.204 38.670 38.487 -0.034 0.000 0.974 104 N HN 0.145 nan 8.380 nan 0.000 0.482 105 D N 0.437 120.777 120.400 -0.100 0.000 2.313 105 D HA 0.523 5.162 4.640 -0.000 0.000 0.247 105 D C -0.800 175.355 176.300 -0.242 0.000 1.094 105 D CA -0.131 53.766 54.000 -0.172 0.000 0.925 105 D CB 1.536 42.224 40.800 -0.187 0.000 1.188 105 D HN 0.190 nan 8.370 nan 0.000 0.430 106 A N 2.007 124.632 122.820 -0.325 0.000 2.609 106 A HA 0.533 4.853 4.320 -0.000 0.000 0.291 106 A C -1.752 175.552 177.584 -0.466 0.000 1.096 106 A CA -0.906 50.885 52.037 -0.411 0.000 0.684 106 A CB 0.525 19.396 19.000 -0.216 0.000 1.282 106 A HN 0.564 nan 8.150 nan 0.000 0.412 107 W N 1.142 122.266 121.300 -0.292 0.000 2.335 107 W HA 0.431 5.090 4.660 -0.001 0.000 0.306 107 W C 0.763 177.220 176.519 -0.103 0.000 1.216 107 W CA 0.148 57.379 57.345 -0.190 0.000 1.237 107 W CB 0.478 29.791 29.460 -0.246 0.000 1.243 107 W HN 0.843 nan 8.180 nan 0.000 0.493 108 Y N 3.226 123.569 120.300 0.072 0.000 2.220 108 Y HA 0.157 4.706 4.550 -0.001 0.000 0.291 108 Y C 0.517 176.428 175.900 0.018 0.000 1.129 108 Y CA 1.169 59.275 58.100 0.010 0.000 1.161 108 Y CB 0.152 38.607 38.460 -0.008 0.000 0.997 108 Y HN 0.167 nan 8.280 nan 0.000 0.522 109 I N 0.324 120.910 120.570 0.027 0.000 2.686 109 I HA 0.303 4.473 4.170 -0.000 0.000 0.295 109 I C -0.898 175.234 176.117 0.025 0.000 1.114 109 I CA -0.712 60.547 61.300 -0.068 0.000 1.038 109 I CB 2.638 40.583 38.000 -0.092 0.000 1.238 109 I HN -0.221 nan 8.210 nan 0.000 0.420 113 C N 2.844 122.147 119.300 0.005 0.000 3.319 113 C HA 0.656 5.115 4.460 -0.000 0.000 0.200 113 C C 0.074 175.076 174.990 0.020 0.000 1.332 113 C CA -1.099 57.925 59.018 0.010 0.000 1.170 113 C CB -2.262 25.481 27.740 0.005 0.000 1.855 113 C HN 1.115 nan 8.230 nan 0.000 0.593 114 I N -2.020 118.565 120.570 0.025 0.000 2.797 114 I HA 0.702 4.872 4.170 -0.000 0.000 0.307 114 I C -1.843 174.296 176.117 0.037 0.000 1.033 114 I CA -2.133 59.190 61.300 0.038 0.000 1.071 114 I CB 1.591 39.621 38.000 0.049 0.000 1.255 114 I HN -0.112 nan 8.210 nan 0.000 0.445 115 P HA -0.005 nan 4.420 nan 0.000 0.229 115 P C -0.206 177.125 177.300 0.052 0.000 1.160 115 P CA 0.756 63.878 63.100 0.036 0.000 0.777 115 P CB -0.060 31.660 31.700 0.033 0.000 0.814 116 D N -0.466 119.972 120.400 0.064 0.000 2.393 116 D HA -0.023 4.617 4.640 -0.000 0.000 0.232 116 D C 1.032 177.401 176.300 0.115 0.000 1.192 116 D CA -0.177 53.869 54.000 0.076 0.000 0.882 116 D CB 0.206 41.043 40.800 0.062 0.000 1.038 116 D HN 0.028 nan 8.370 nan 0.000 0.499 117 H N 5.210 124.283 119.070 0.004 0.000 2.293 117 H HA -0.015 4.540 4.556 -0.000 0.000 0.300 117 H C -1.194 174.136 175.328 0.002 0.000 1.082 117 H CA 1.312 57.358 56.048 -0.003 0.000 1.308 117 H CB -0.761 28.995 29.762 -0.009 0.000 1.375 117 H HN 0.370 nan 8.280 nan 0.000 0.495 118 P HA -0.117 nan 4.420 nan 0.000 0.215 118 P C 1.387 178.651 177.300 -0.060 0.000 1.153 118 P CA 1.943 64.957 63.100 -0.143 0.000 0.853 118 P CB 0.061 31.716 31.700 -0.075 0.000 0.788 119 E N -0.366 119.834 120.200 0.001 0.000 2.150 119 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 119 E C 1.920 178.534 176.600 0.023 0.000 0.985 119 E CA 1.431 57.849 56.400 0.029 0.000 0.814 119 E CB -0.907 28.826 29.700 0.055 0.000 0.752 119 E HN 0.010 nan 8.360 nan 0.000 0.466 120 S N 0.039 115.759 115.700 0.034 0.000 2.368 120 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 120 S C 2.007 176.639 174.600 0.053 0.000 1.030 120 S CA 1.034 59.259 58.200 0.041 0.000 0.999 120 S CB -0.459 62.806 63.200 0.107 0.000 0.844 120 S HN 0.519 nan 8.310 nan 0.000 0.459 121 A N 1.723 124.555 122.820 0.021 0.000 1.930 121 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 121 A C 2.074 179.793 177.584 0.225 0.000 1.175 121 A CA 1.432 53.519 52.037 0.083 0.000 0.627 121 A CB -0.532 18.427 19.000 -0.068 0.000 0.815 121 A HN 0.421 nan 8.150 nan 0.000 0.443 122 R N -0.224 120.337 120.500 0.101 0.000 2.091 122 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 122 R C 1.917 178.288 176.300 0.118 0.000 1.136 122 R CA 1.831 57.994 56.100 0.106 0.000 0.959 122 R CB -0.390 29.945 30.300 0.058 0.000 0.856 122 R HN 0.574 nan 8.270 nan 0.000 0.437 123 I N -0.294 120.302 120.570 0.043 0.000 2.202 123 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 123 I C 2.252 178.361 176.117 -0.014 0.000 1.091 123 I CA 1.283 62.534 61.300 -0.081 0.000 1.368 123 I CB -0.511 37.292 38.000 -0.329 0.000 1.058 123 I HN 0.247 nan 8.210 nan 0.000 0.410 124 Y N 1.583 121.830 120.300 -0.088 0.000 2.081 124 Y HA -0.378 4.172 4.550 0.000 0.000 0.280 124 Y C 2.665 178.472 175.900 -0.155 0.000 1.163 124 Y CA 2.165 60.183 58.100 -0.138 0.000 1.135 124 Y CB -0.520 37.834 38.460 -0.177 0.000 0.970 124 Y HN 0.175 nan 8.280 nan 0.000 0.498 125 H N -0.823 118.357 119.070 0.183 0.000 2.387 125 H HA -0.149 4.406 4.556 -0.001 0.000 0.299 125 H C 1.951 177.264 175.328 -0.025 0.000 1.090 125 H CA 1.699 57.793 56.048 0.076 0.000 1.332 125 H CB -0.341 29.495 29.762 0.124 0.000 1.386 125 H HN 0.410 nan 8.280 nan 0.000 0.516 126 L N -0.092 121.184 121.223 0.088 0.000 2.056 126 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 126 L C 1.939 178.783 176.870 -0.044 0.000 1.078 126 L CA 1.442 56.299 54.840 0.028 0.000 0.749 126 L CB -0.669 41.430 42.059 0.066 0.000 0.901 126 L HN 0.334 nan 8.230 nan 0.000 0.433 127 C N -0.081 119.192 119.300 -0.044 0.000 2.429 127 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 127 C C 2.662 177.635 174.990 -0.029 0.000 1.262 127 C CA 0.513 59.541 59.018 0.015 0.000 1.733 127 C CB -0.938 26.816 27.740 0.023 0.000 2.010 127 C HN 0.466 nan 8.230 nan 0.000 0.483 128 K N 0.792 121.086 120.400 -0.177 0.000 2.217 128 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 128 K C 1.906 178.458 176.600 -0.079 0.000 1.051 128 K CA 0.951 57.135 56.287 -0.172 0.000 0.952 128 K CB -0.391 31.909 32.500 -0.333 0.000 0.736 128 K HN 0.676 nan 8.250 nan 0.000 0.453 129 E N 0.876 121.033 120.200 -0.072 0.000 2.046 129 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 129 E C 2.172 178.702 176.600 -0.116 0.000 0.982 129 E CA 0.498 56.864 56.400 -0.057 0.000 0.800 129 E CB 0.196 29.878 29.700 -0.028 0.000 0.756 129 E HN 0.014 nan 8.360 nan 0.000 0.449 130 R N -0.336 120.023 120.500 -0.235 0.000 2.073 130 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 130 R C 1.737 177.763 176.300 -0.457 0.000 1.134 130 R CA 1.463 57.279 56.100 -0.473 0.000 0.952 130 R CB -0.273 29.479 30.300 -0.913 0.000 0.850 130 R HN 0.292 nan 8.270 nan 0.000 0.433 131 F N -0.523 119.442 119.950 0.025 0.000 2.678 131 F HA 0.284 4.812 4.527 0.001 0.000 0.305 131 F C 1.038 176.840 175.800 0.003 0.000 1.090 131 F CA 0.117 58.135 58.000 0.030 0.000 1.272 131 F CB 0.794 39.828 39.000 0.057 0.000 1.060 131 F HN 0.180 nan 8.300 nan 0.000 0.576 132 G N 1.038 109.900 108.800 0.103 0.000 2.730 132 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.686 132 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.686 132 G C 0.172 175.085 174.900 0.023 0.000 1.343 132 G CA -0.775 44.358 45.100 0.054 0.000 0.826 132 G HN 0.259 nan 8.290 nan 0.000 0.582 133 K N 0.446 120.846 120.400 0.000 0.000 2.555 133 K HA -0.064 4.256 4.320 -0.000 0.000 0.193 133 K C 2.501 179.092 176.600 -0.015 0.000 1.032 133 K CA 1.266 57.537 56.287 -0.027 0.000 1.004 133 K CB 0.020 32.513 32.500 -0.011 0.000 0.804 133 K HN 0.622 nan 8.250 nan 0.000 0.496 134 Q N 0.723 120.529 119.800 0.010 0.000 2.435 134 Q HA -0.105 4.235 4.340 -0.000 0.000 0.207 134 Q C 0.461 176.460 176.000 -0.001 0.000 0.956 134 Q CA 0.629 56.439 55.803 0.012 0.000 0.917 134 Q CB -0.145 28.611 28.738 0.029 0.000 0.997 134 Q HN 0.115 nan 8.270 nan 0.000 0.497 135 Q N 1.713 121.516 119.800 0.006 0.000 2.271 135 Q HA 0.228 4.567 4.340 -0.000 0.000 0.273 135 Q C -0.922 175.042 176.000 -0.061 0.000 1.051 135 Q CA 0.048 55.846 55.803 -0.008 0.000 0.901 135 Q CB 0.452 29.237 28.738 0.077 0.000 1.174 135 Q HN 0.342 nan 8.270 nan 0.000 0.385 136 L N 4.608 125.775 121.223 -0.094 0.000 2.410 136 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 136 L C -0.564 176.301 176.870 -0.009 0.000 1.152 136 L CA -0.478 54.331 54.840 -0.051 0.000 0.855 136 L CB 0.591 42.564 42.059 -0.143 0.000 1.129 136 L HN 0.459 nan 8.230 nan 0.000 0.463 137 V N 3.057 122.970 119.914 -0.002 0.000 2.841 137 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 137 V C -0.579 175.436 176.094 -0.133 0.000 1.090 137 V CA -0.824 61.453 62.300 -0.039 0.000 0.930 137 V CB 2.300 34.056 31.823 -0.113 0.000 1.014 137 V HN 0.806 nan 8.190 nan 0.000 0.425 138 N N 2.471 121.076 118.700 -0.158 0.000 2.454 138 N HA 0.419 5.159 4.740 -0.000 0.000 0.291 138 N C -1.863 173.599 175.510 -0.080 0.000 1.079 138 N CA -0.160 52.706 53.050 -0.307 0.000 0.893 138 N CB 2.363 40.431 38.487 -0.697 0.000 1.512 138 N HN 0.382 nan 8.380 nan 0.000 0.497 139 V N 2.588 122.471 119.914 -0.052 0.000 2.311 139 V HA 0.478 4.598 4.120 -0.000 0.000 0.275 139 V C 0.763 176.845 176.094 -0.019 0.000 1.022 139 V CA -0.993 61.298 62.300 -0.015 0.000 0.830 139 V CB 0.600 32.420 31.823 -0.006 0.000 1.012 139 V HN 0.806 nan 8.190 nan 0.000 0.452 140 A N 4.199 127.020 122.820 0.002 0.000 2.580 140 A HA 0.184 4.504 4.320 -0.000 0.000 0.244 140 A C 0.997 178.561 177.584 -0.032 0.000 1.045 140 A CA 0.520 52.560 52.037 0.006 0.000 0.761 140 A CB -0.372 18.633 19.000 0.008 0.000 0.962 140 A HN 1.034 nan 8.150 nan 0.000 0.512 141 D N 0.072 120.447 120.400 -0.040 0.000 3.012 141 D HA -0.109 4.530 4.640 -0.000 0.000 0.222 141 D C -0.464 175.773 176.300 -0.106 0.000 1.167 141 D CA 1.534 55.488 54.000 -0.077 0.000 0.854 141 D CB -0.586 40.168 40.800 -0.076 0.000 1.107 141 D HN 0.613 nan 8.370 nan 0.000 0.421 142 K N -0.364 119.982 120.400 -0.090 0.000 2.592 142 K HA 0.295 4.615 4.320 -0.000 0.000 0.212 142 K C -1.909 174.661 176.600 -0.050 0.000 1.013 142 K CA -1.623 54.605 56.287 -0.098 0.000 1.034 142 K CB 1.921 34.360 32.500 -0.102 0.000 1.292 142 K HN -0.112 nan 8.250 nan 0.000 0.521 143 P HA -0.160 nan 4.420 nan 0.000 0.217 143 P C 0.490 177.821 177.300 0.052 0.000 1.148 143 P CA 1.201 64.352 63.100 0.085 0.000 0.828 143 P CB 0.406 32.145 31.700 0.064 0.000 0.783 144 D N -0.968 119.421 120.400 -0.018 0.000 2.310 144 D HA -0.038 4.602 4.640 -0.000 0.000 0.212 144 D C 1.213 177.397 176.300 -0.193 0.000 0.965 144 D CA 0.880 54.843 54.000 -0.062 0.000 0.879 144 D CB -0.121 40.651 40.800 -0.047 0.000 0.921 144 D HN 0.289 nan 8.370 nan 0.000 0.510 145 L N 0.295 121.369 121.223 -0.249 0.000 2.928 145 L HA 0.241 4.581 4.340 -0.000 0.000 0.246 145 L C -0.362 176.396 176.870 -0.187 0.000 1.239 145 L CA -0.241 54.277 54.840 -0.537 0.000 1.035 145 L CB 0.612 42.356 42.059 -0.526 0.000 1.360 145 L HN -0.123 nan 8.230 nan 0.000 0.529 146 C N -0.426 118.819 119.300 -0.092 0.000 2.396 146 C HA 0.283 4.742 4.460 -0.000 0.000 0.321 146 C C 1.248 176.136 174.990 -0.169 0.000 1.233 146 C CA -0.801 58.131 59.018 -0.144 0.000 1.440 146 C CB 1.836 29.509 27.740 -0.112 0.000 2.110 146 C HN 0.375 nan 8.230 nan 0.000 0.473 147 D N 1.152 121.432 120.400 -0.201 0.000 2.277 147 D HA 0.076 4.715 4.640 -0.000 0.000 0.208 147 D C 0.201 176.433 176.300 -0.113 0.000 0.962 147 D CA 1.313 55.260 54.000 -0.089 0.000 0.865 147 D CB 0.272 41.100 40.800 0.046 0.000 0.939 147 D HN 0.664 nan 8.370 nan 0.000 0.510 148 F N -1.783 118.013 119.950 -0.256 0.000 2.685 148 F HA 0.561 5.087 4.527 -0.001 0.000 0.315 148 F C -1.310 174.309 175.800 -0.301 0.000 1.126 148 F CA -1.566 56.218 58.000 -0.360 0.000 0.950 148 F CB 0.816 39.634 39.000 -0.303 0.000 1.360 148 F HN -0.307 nan 8.300 nan 0.000 0.469 149 Y N 0.118 120.468 120.300 0.084 0.000 2.570 149 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 149 Y C -0.819 175.127 175.900 0.077 0.000 1.014 149 Y CA -1.344 56.776 58.100 0.032 0.000 1.063 149 Y CB 2.090 40.587 38.460 0.062 0.000 1.272 149 Y HN 0.484 nan 8.280 nan 0.000 0.477 150 F N 0.210 120.383 119.950 0.370 0.000 2.380 150 F HA 0.709 5.236 4.527 -0.000 0.000 0.319 150 F C 0.884 176.795 175.800 0.186 0.000 1.113 150 F CA -0.038 58.109 58.000 0.245 0.000 1.056 150 F CB 1.079 40.191 39.000 0.188 0.000 1.289 150 F HN 0.564 nan 8.300 nan 0.000 0.515 151 G N -0.736 108.252 108.800 0.314 0.000 2.911 151 G HA2 0.599 4.559 3.960 -0.000 0.000 0.299 151 G HA3 0.599 4.559 3.960 -0.000 0.000 0.299 151 G C -1.792 173.197 174.900 0.147 0.000 1.283 151 G CA -0.635 44.586 45.100 0.200 0.000 0.805 151 G HN 0.774 nan 8.290 nan 0.000 0.548 152 A N 0.045 122.929 122.820 0.106 0.000 2.401 152 A HA 0.608 4.928 4.320 -0.000 0.000 0.259 152 A C 0.140 177.770 177.584 0.077 0.000 1.103 152 A CA -0.285 51.797 52.037 0.076 0.000 0.789 152 A CB -0.049 18.987 19.000 0.060 0.000 1.035 152 A HN 0.577 nan 8.150 nan 0.000 0.491 153 N N 0.403 119.139 118.700 0.061 0.000 2.453 153 N HA 0.780 5.520 4.740 -0.000 0.000 0.290 153 N C -1.004 174.521 175.510 0.025 0.000 1.250 153 N CA -0.409 52.672 53.050 0.051 0.000 0.815 153 N CB 2.039 40.559 38.487 0.055 0.000 1.381 153 N HN 0.770 nan 8.380 nan 0.000 0.510 154 L N -2.875 118.354 121.223 0.010 0.000 2.653 154 L HA 0.616 4.955 4.340 -0.000 0.000 0.257 154 L C -1.440 175.409 176.870 -0.035 0.000 0.969 154 L CA -0.954 53.880 54.840 -0.011 0.000 0.869 154 L CB 2.280 44.333 42.059 -0.010 0.000 1.439 154 L HN 0.351 nan 8.230 nan 0.000 0.414 155 E N 2.482 122.655 120.200 -0.046 0.000 2.187 155 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 155 E C -1.146 175.391 176.600 -0.105 0.000 0.896 155 E CA -0.587 55.775 56.400 -0.064 0.000 0.766 155 E CB 3.029 32.707 29.700 -0.036 0.000 1.142 155 E HN 0.525 nan 8.360 nan 0.000 0.408 156 I N 3.150 123.621 120.570 -0.166 0.000 2.307 156 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 156 I C 0.864 176.897 176.117 -0.140 0.000 1.054 156 I CA 0.262 61.421 61.300 -0.234 0.000 1.218 156 I CB 0.455 38.159 38.000 -0.493 0.000 1.398 156 I HN 0.854 nan 8.210 nan 0.000 0.475 157 G N 5.694 114.442 108.800 -0.087 0.000 2.498 157 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.245 157 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.245 157 G C 0.085 174.958 174.900 -0.044 0.000 1.204 157 G CA 0.032 45.099 45.100 -0.055 0.000 0.933 157 G HN 0.570 nan 8.290 nan 0.000 0.574 158 D N 0.190 120.569 120.400 -0.035 0.000 2.469 158 D HA 0.255 4.895 4.640 -0.000 0.000 0.215 158 D C 1.907 178.194 176.300 -0.022 0.000 1.154 158 D CA 0.065 54.052 54.000 -0.022 0.000 0.832 158 D CB 1.012 41.803 40.800 -0.014 0.000 1.008 158 D HN 0.354 nan 8.370 nan 0.000 0.506 159 R N -0.383 120.097 120.500 -0.034 0.000 2.531 159 R HA 0.330 4.670 4.340 -0.000 0.000 0.316 159 R C -0.114 176.161 176.300 -0.041 0.000 0.955 159 R CA 0.055 56.137 56.100 -0.030 0.000 1.120 159 R CB 1.234 31.518 30.300 -0.027 0.000 1.361 159 R HN -0.070 nan 8.270 nan 0.000 0.534 160 L N 1.282 122.467 121.223 -0.063 0.000 2.341 160 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 160 L C -0.713 176.110 176.870 -0.078 0.000 1.005 160 L CA -0.487 54.304 54.840 -0.081 0.000 0.818 160 L CB 2.007 43.989 42.059 -0.129 0.000 1.259 160 L HN -0.055 nan 8.230 nan 0.000 0.418 161 Q N 4.138 123.906 119.800 -0.054 0.000 2.353 161 Q HA 0.675 5.015 4.340 -0.000 0.000 0.268 161 Q C -1.238 174.744 176.000 -0.031 0.000 1.045 161 Q CA -0.590 55.192 55.803 -0.034 0.000 0.811 161 Q CB 3.277 32.014 28.738 -0.002 0.000 1.305 161 Q HN 0.497 nan 8.270 nan 0.000 0.447 162 I N 2.664 123.220 120.570 -0.024 0.000 2.465 162 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 162 I C -1.261 174.871 176.117 0.026 0.000 1.014 162 I CA -1.020 60.276 61.300 -0.007 0.000 1.093 162 I CB 1.776 39.761 38.000 -0.024 0.000 1.267 162 I HN 0.375 nan 8.210 nan 0.000 0.431 163 L N 7.973 129.220 121.223 0.040 0.000 2.341 163 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 163 L C -1.169 175.741 176.870 0.068 0.000 1.005 163 L CA -0.095 54.784 54.840 0.065 0.000 0.818 163 L CB 1.502 43.607 42.059 0.076 0.000 1.259 163 L HN 0.399 nan 8.230 nan 0.000 0.418 164 I N 3.902 124.519 120.570 0.080 0.000 2.378 164 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 164 I C -0.261 175.915 176.117 0.097 0.000 0.992 164 I CA 0.086 61.434 61.300 0.081 0.000 1.154 164 I CB 1.830 39.877 38.000 0.079 0.000 1.315 164 I HN 0.570 nan 8.210 nan 0.000 0.448 165 S N 2.962 118.719 115.700 0.094 0.000 2.513 165 S HA 0.645 5.114 4.470 -0.000 0.000 0.299 165 S C -0.260 174.399 174.600 0.098 0.000 1.087 165 S CA -0.815 57.452 58.200 0.112 0.000 1.012 165 S CB 1.870 65.141 63.200 0.118 0.000 1.044 165 S HN 0.697 nan 8.310 nan 0.000 0.485 166 T N 0.551 115.169 114.554 0.108 0.000 2.867 166 T HA 0.510 4.860 4.350 -0.000 0.000 0.282 166 T C -0.651 174.099 174.700 0.082 0.000 1.000 166 T CA -0.973 61.177 62.100 0.084 0.000 1.042 166 T CB 0.564 69.489 68.868 0.095 0.000 0.973 166 T HN 0.418 nan 8.240 nan 0.000 0.465 167 N N 1.825 120.555 118.700 0.049 0.000 2.800 167 N HA 0.401 5.140 4.740 -0.000 0.000 0.240 167 N C 0.680 176.206 175.510 0.027 0.000 1.096 167 N CA -0.138 52.943 53.050 0.052 0.000 0.877 167 N CB 1.015 39.525 38.487 0.039 0.000 1.138 167 N HN 1.252 nan 8.380 nan 0.000 0.509 168 G N 1.821 110.645 108.800 0.040 0.000 2.353 168 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.294 168 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.294 168 G C -0.514 174.378 174.900 -0.013 0.000 1.077 168 G CA -0.069 45.042 45.100 0.018 0.000 1.098 168 G HN 0.460 nan 8.290 nan 0.000 0.511 169 L N -0.237 120.985 121.223 -0.001 0.000 2.505 169 L HA 0.605 4.945 4.340 -0.000 0.000 0.259 169 L C 0.846 177.788 176.870 0.121 0.000 0.952 169 L CA -0.752 54.074 54.840 -0.025 0.000 0.840 169 L CB 2.001 43.941 42.059 -0.199 0.000 1.358 169 L HN 0.490 nan 8.230 nan 0.000 0.409 170 S N 0.972 116.815 115.700 0.239 0.000 2.576 170 S HA 0.191 4.661 4.470 -0.000 0.000 0.272 170 S C -1.566 173.168 174.600 0.222 0.000 1.352 170 S CA -0.687 57.631 58.200 0.197 0.000 1.021 170 S CB 0.433 63.731 63.200 0.163 0.000 0.887 170 S HN 0.611 nan 8.310 nan 0.000 0.542 171 P HA -0.134 nan 4.420 nan 0.000 0.221 171 P C 1.484 178.812 177.300 0.046 0.000 1.145 171 P CA 0.724 63.866 63.100 0.070 0.000 0.795 171 P CB -0.012 31.698 31.700 0.017 0.000 0.775 172 R N -0.416 120.077 120.500 -0.012 0.000 2.112 172 R HA -0.161 4.179 4.340 -0.000 0.000 0.242 172 R C 2.310 178.501 176.300 -0.182 0.000 1.137 172 R CA 1.530 57.539 56.100 -0.151 0.000 0.944 172 R CB -1.468 28.638 30.300 -0.322 0.000 0.857 172 R HN 0.285 nan 8.270 nan 0.000 0.435 173 F N -0.325 119.630 119.950 0.008 0.000 2.126 173 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 173 F C 2.630 178.442 175.800 0.019 0.000 1.096 173 F CA 1.427 59.435 58.000 0.013 0.000 1.255 173 F CB -0.865 38.143 39.000 0.014 0.000 0.997 173 F HN 0.218 nan 8.300 nan 0.000 0.479 174 G N -0.380 108.531 108.800 0.185 0.000 2.446 174 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 174 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 174 G C 1.875 176.819 174.900 0.073 0.000 1.168 174 G CA 0.890 46.061 45.100 0.119 0.000 0.771 174 G HN 0.459 nan 8.290 nan 0.000 0.551 175 A N 0.399 123.242 122.820 0.038 0.000 1.933 175 A HA 0.132 4.451 4.320 -0.000 0.000 0.218 175 A C 2.446 180.033 177.584 0.005 0.000 1.175 175 A CA 1.208 53.252 52.037 0.012 0.000 0.628 175 A CB -0.360 18.631 19.000 -0.016 0.000 0.814 175 A HN 0.360 nan 8.150 nan 0.000 0.444 176 L N -0.634 120.583 121.223 -0.010 0.000 2.046 176 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 176 L C 2.506 179.397 176.870 0.035 0.000 1.077 176 L CA 1.031 55.865 54.840 -0.010 0.000 0.747 176 L CB -0.516 41.511 42.059 -0.053 0.000 0.896 176 L HN 0.249 nan 8.230 nan 0.000 0.432 177 V N -0.235 119.719 119.914 0.067 0.000 2.358 177 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 177 V C 2.665 178.798 176.094 0.064 0.000 1.047 177 V CA 1.706 64.051 62.300 0.075 0.000 1.035 177 V CB -0.669 31.209 31.823 0.091 0.000 0.658 177 V HN 0.462 nan 8.190 nan 0.000 0.452 178 R N 0.328 120.862 120.500 0.057 0.000 2.083 178 R HA -0.216 4.123 4.340 -0.000 0.000 0.237 178 R C 1.989 178.317 176.300 0.048 0.000 1.137 178 R CA 2.335 58.465 56.100 0.051 0.000 0.951 178 R CB -0.428 29.896 30.300 0.040 0.000 0.851 178 R HN 0.500 nan 8.270 nan 0.000 0.434 179 D N 0.353 120.773 120.400 0.034 0.000 2.144 179 D HA -0.140 4.499 4.640 -0.000 0.000 0.199 179 D C 1.894 178.217 176.300 0.038 0.000 0.984 179 D CA 0.871 54.888 54.000 0.028 0.000 0.834 179 D CB -0.241 40.565 40.800 0.010 0.000 0.955 179 D HN 0.210 nan 8.370 nan 0.000 0.465 180 E N 0.624 120.848 120.200 0.041 0.000 2.058 180 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 180 E C 2.398 179.036 176.600 0.063 0.000 0.997 180 E CA 0.434 56.859 56.400 0.042 0.000 0.801 180 E CB -0.395 29.331 29.700 0.043 0.000 0.746 180 E HN 0.385 nan 8.360 nan 0.000 0.450 181 I N 0.237 120.863 120.570 0.093 0.000 2.226 181 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 181 I C 2.690 178.944 176.117 0.229 0.000 1.100 181 I CA 1.091 62.491 61.300 0.167 0.000 1.374 181 I CB -0.242 37.862 38.000 0.173 0.000 1.057 181 I HN 0.037 nan 8.210 nan 0.000 0.413 182 R N 1.293 121.879 120.500 0.144 0.000 2.081 182 R HA -0.238 4.101 4.340 -0.000 0.000 0.235 182 R C 2.148 178.521 176.300 0.120 0.000 1.131 182 R CA 2.196 58.374 56.100 0.131 0.000 0.960 182 R CB -0.295 30.045 30.300 0.066 0.000 0.856 182 R HN 0.291 nan 8.270 nan 0.000 0.436 183 N N 0.194 118.937 118.700 0.073 0.000 2.120 183 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 183 N C 1.677 177.197 175.510 0.017 0.000 1.024 183 N CA 1.322 54.395 53.050 0.038 0.000 0.852 183 N CB -0.233 38.265 38.487 0.019 0.000 1.003 183 N HN 0.251 nan 8.380 nan 0.000 0.424 184 L N -0.392 120.830 121.223 -0.002 0.000 2.013 184 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 184 L C 1.533 178.255 176.870 -0.247 0.000 1.073 184 L CA 1.810 56.565 54.840 -0.141 0.000 0.753 184 L CB -1.004 40.931 42.059 -0.207 0.000 0.890 184 L HN 0.194 nan 8.230 nan 0.000 0.432 185 F N -1.037 118.907 119.950 -0.009 0.000 2.615 185 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 185 F C 2.249 178.039 175.800 -0.016 0.000 1.124 185 F CA 1.064 59.055 58.000 -0.014 0.000 1.451 185 F CB -0.786 38.206 39.000 -0.014 0.000 1.103 185 F HN 0.022 nan 8.300 nan 0.000 0.569 186 T N -0.771 113.852 114.554 0.115 0.000 2.812 186 T HA -0.090 4.259 4.350 -0.000 0.000 0.264 186 T C 1.136 175.849 174.700 0.023 0.000 1.042 186 T CA 0.670 62.807 62.100 0.063 0.000 1.140 186 T CB -0.145 68.750 68.868 0.045 0.000 0.870 186 T HN 0.180 nan 8.240 nan 0.000 0.445 190 D N 0.005 120.389 120.400 -0.027 0.000 2.487 190 D HA 0.152 4.791 4.640 -0.000 0.000 0.243 190 D C 1.494 177.717 176.300 -0.128 0.000 1.154 190 D CA 0.099 54.059 54.000 -0.067 0.000 0.876 190 D CB 0.727 41.473 40.800 -0.089 0.000 1.161 190 D HN 0.272 nan 8.370 nan 0.000 0.478 191 L N 3.353 124.519 121.223 -0.095 0.000 2.567 191 L HA 0.224 4.564 4.340 -0.000 0.000 0.225 191 L C 1.475 178.228 176.870 -0.195 0.000 1.119 191 L CA 0.159 54.942 54.840 -0.096 0.000 0.871 191 L CB -0.418 41.656 42.059 0.024 0.000 1.036 191 L HN 0.609 nan 8.230 nan 0.000 0.459 192 A N 1.368 124.057 122.820 -0.218 0.000 2.409 192 A HA -0.209 4.110 4.320 -0.000 0.000 0.290 192 A C 0.533 178.089 177.584 -0.046 0.000 1.440 192 A CA 0.470 52.405 52.037 -0.169 0.000 0.775 192 A CB -2.289 16.535 19.000 -0.292 0.000 1.069 192 A HN 0.392 nan 8.150 nan 0.000 0.389 193 L N -1.293 119.917 121.223 -0.023 0.000 2.482 193 L HA 0.365 4.704 4.340 -0.000 0.000 0.273 193 L C 1.611 178.483 176.870 0.005 0.000 1.228 193 L CA 0.660 55.505 54.840 0.008 0.000 0.827 193 L CB 0.256 42.312 42.059 -0.004 0.000 1.099 193 L HN 0.733 nan 8.230 nan 0.000 0.494 194 E N -0.102 120.103 120.200 0.009 0.000 4.646 194 E HA -0.240 4.110 4.350 -0.000 0.000 0.164 194 E C 1.060 177.668 176.600 0.012 0.000 0.971 194 E CA 1.738 58.141 56.400 0.004 0.000 2.508 194 E CB -1.148 28.549 29.700 -0.004 0.000 1.645 194 E HN 0.879 nan 8.360 nan 0.000 0.567 195 D N -0.076 120.339 120.400 0.025 0.000 2.097 195 D HA 0.068 4.708 4.640 -0.000 0.000 0.197 195 D C 1.812 178.142 176.300 0.049 0.000 0.984 195 D CA 2.139 56.166 54.000 0.045 0.000 0.826 195 D CB -0.676 40.172 40.800 0.081 0.000 0.973 195 D HN 0.422 nan 8.370 nan 0.000 0.460 196 A N 0.598 123.460 122.820 0.071 0.000 1.883 196 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 196 A C 2.522 180.115 177.584 0.015 0.000 1.186 196 A CA 1.500 53.567 52.037 0.050 0.000 0.624 196 A CB -0.901 18.139 19.000 0.067 0.000 0.822 196 A HN 0.153 nan 8.150 nan 0.000 0.444 197 V N -0.445 119.476 119.914 0.013 0.000 2.332 197 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 197 V C 2.595 178.687 176.094 -0.003 0.000 1.055 197 V CA 2.049 64.350 62.300 0.002 0.000 1.038 197 V CB -0.722 31.100 31.823 -0.001 0.000 0.651 197 V HN 0.393 nan 8.190 nan 0.000 0.450 198 V N -0.322 119.592 119.914 -0.000 0.000 2.261 198 V HA -0.288 3.831 4.120 -0.000 0.000 0.246 198 V C 2.416 178.505 176.094 -0.009 0.000 1.047 198 V CA 2.199 64.496 62.300 -0.004 0.000 1.015 198 V CB -0.700 31.123 31.823 -0.000 0.000 0.642 198 V HN 0.529 nan 8.190 nan 0.000 0.446 199 K N -0.144 120.249 120.400 -0.011 0.000 2.063 199 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 199 K C 2.091 178.676 176.600 -0.024 0.000 1.048 199 K CA 1.419 57.692 56.287 -0.023 0.000 0.928 199 K CB -0.354 32.120 32.500 -0.042 0.000 0.713 199 K HN 0.358 nan 8.250 nan 0.000 0.442 200 L N 0.071 121.281 121.223 -0.022 0.000 2.083 200 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 200 L C 2.546 179.407 176.870 -0.015 0.000 1.083 200 L CA 1.361 56.191 54.840 -0.015 0.000 0.752 200 L CB -0.963 41.089 42.059 -0.011 0.000 0.899 200 L HN 0.374 nan 8.230 nan 0.000 0.433 201 G N -0.186 108.604 108.800 -0.016 0.000 2.421 201 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 201 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 201 G C 1.423 176.307 174.900 -0.026 0.000 1.171 201 G CA 0.543 45.630 45.100 -0.020 0.000 0.775 201 G HN 0.381 nan 8.290 nan 0.000 0.543 202 E N -0.349 119.838 120.200 -0.022 0.000 2.058 202 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 202 E C 2.376 178.958 176.600 -0.031 0.000 0.997 202 E CA 0.845 57.231 56.400 -0.023 0.000 0.801 202 E CB -0.209 29.483 29.700 -0.015 0.000 0.746 202 E HN 0.309 nan 8.360 nan 0.000 0.450 203 L N 1.384 122.595 121.223 -0.020 0.000 1.989 203 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 203 L C 2.163 178.990 176.870 -0.073 0.000 1.071 203 L CA 1.826 56.657 54.840 -0.014 0.000 0.749 203 L CB -0.278 41.807 42.059 0.043 0.000 0.890 203 L HN -0.051 nan 8.230 nan 0.000 0.431 204 R N -0.922 119.541 120.500 -0.062 0.000 2.083 204 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 204 R C 2.375 178.601 176.300 -0.123 0.000 1.137 204 R CA 2.036 58.079 56.100 -0.095 0.000 0.951 204 R CB -0.331 29.934 30.300 -0.059 0.000 0.851 204 R HN 0.417 nan 8.270 nan 0.000 0.434 205 R N -0.639 119.808 120.500 -0.090 0.000 2.081 205 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 205 R C 2.442 178.675 176.300 -0.111 0.000 1.131 205 R CA 1.285 57.333 56.100 -0.086 0.000 0.960 205 R CB -0.550 29.717 30.300 -0.055 0.000 0.856 205 R HN 0.341 nan 8.270 nan 0.000 0.436 206 G N 1.519 110.252 108.800 -0.112 0.000 2.446 206 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.217 206 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.217 206 G C 1.470 176.232 174.900 -0.230 0.000 1.168 206 G CA 0.753 45.779 45.100 -0.123 0.000 0.771 206 G HN 0.164 nan 8.290 nan 0.000 0.551 207 I N 0.242 120.576 120.570 -0.392 0.000 2.226 207 I HA -0.171 3.998 4.170 -0.000 0.000 0.245 207 I C 2.826 178.637 176.117 -0.510 0.000 1.100 207 I CA 1.427 62.256 61.300 -0.785 0.000 1.374 207 I CB -0.206 37.179 38.000 -1.024 0.000 1.057 207 I HN 0.142 nan 8.210 nan 0.000 0.413 208 R N 1.341 121.657 120.500 -0.307 0.000 2.083 208 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 208 R C 2.279 178.505 176.300 -0.124 0.000 1.137 208 R CA 1.617 57.605 56.100 -0.186 0.000 0.951 208 R CB -0.375 29.852 30.300 -0.123 0.000 0.851 208 R HN 0.274 nan 8.270 nan 0.000 0.434 209 L N 0.266 121.427 121.223 -0.103 0.000 2.042 209 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 209 L C 2.354 179.211 176.870 -0.022 0.000 1.076 209 L CA 1.320 56.131 54.840 -0.049 0.000 0.749 209 L CB -0.330 41.707 42.059 -0.037 0.000 0.893 209 L HN 0.288 nan 8.230 nan 0.000 0.432 210 L N -0.821 120.385 121.223 -0.028 0.000 2.217 210 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 210 L C 1.192 178.095 176.870 0.055 0.000 1.107 210 L CA 0.502 55.383 54.840 0.069 0.000 0.783 210 L CB -0.225 41.942 42.059 0.179 0.000 0.919 210 L HN 0.184 nan 8.230 nan 0.000 0.442 211 A N -0.613 122.151 122.820 -0.093 0.000 3.258 211 A HA 0.386 4.706 4.320 -0.000 0.000 0.318 211 A C -1.871 175.667 177.584 -0.077 0.000 0.990 211 A CA -0.784 51.123 52.037 -0.216 0.000 0.885 211 A CB -0.041 18.545 19.000 -0.690 0.000 1.090 211 A HN -0.053 nan 8.150 nan 0.000 0.479 212 P HA -0.010 nan 4.420 nan 0.000 0.227 212 P C -0.404 176.910 177.300 0.024 0.000 1.161 212 P CA 0.582 63.682 63.100 -0.001 0.000 0.788 212 P CB 0.016 31.722 31.700 0.010 0.000 0.822 213 D N 2.607 123.042 120.400 0.059 0.000 2.458 213 D HA 0.010 4.650 4.640 -0.000 0.000 0.243 213 D C 0.512 176.847 176.300 0.058 0.000 1.146 213 D CA 0.515 54.552 54.000 0.063 0.000 0.877 213 D CB 0.347 41.199 40.800 0.087 0.000 1.176 213 D HN 0.317 nan 8.370 nan 0.000 0.461 214 D N 1.668 122.093 120.400 0.043 0.000 2.399 214 D HA 0.054 4.694 4.640 -0.000 0.000 0.241 214 D C 1.102 177.438 176.300 0.060 0.000 1.133 214 D CA -0.177 53.850 54.000 0.045 0.000 0.890 214 D CB 1.850 42.669 40.800 0.033 0.000 1.201 214 D HN 0.693 nan 8.370 nan 0.000 0.432 215 K N 0.557 120.999 120.400 0.071 0.000 3.045 215 K HA -0.131 4.189 4.320 -0.000 0.000 0.356 215 K C -0.662 176.009 176.600 0.117 0.000 0.623 215 K CA 0.104 56.439 56.287 0.080 0.000 1.518 215 K CB -1.421 31.123 32.500 0.073 0.000 0.985 215 K HN 0.320 nan 8.250 nan 0.000 0.568 216 D N 1.803 122.287 120.400 0.140 0.000 2.395 216 D HA 0.207 4.847 4.640 -0.000 0.000 0.213 216 D C 1.659 178.065 176.300 0.176 0.000 1.110 216 D CA 0.395 54.521 54.000 0.210 0.000 0.835 216 D CB 0.937 41.891 40.800 0.257 0.000 0.965 216 D HN 0.130 nan 8.370 nan 0.000 0.505 217 V N 1.259 121.239 119.914 0.110 0.000 2.252 217 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 217 V C 2.560 178.710 176.094 0.092 0.000 1.056 217 V CA 1.759 64.102 62.300 0.072 0.000 1.022 217 V CB -0.339 31.514 31.823 0.050 0.000 0.641 217 V HN 0.180 nan 8.190 nan 0.000 0.445 218 K N -1.105 119.368 120.400 0.120 0.000 2.063 218 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 218 K C 2.267 178.979 176.600 0.186 0.000 1.048 218 K CA 2.045 58.410 56.287 0.130 0.000 0.928 218 K CB -0.345 32.232 32.500 0.128 0.000 0.713 218 K HN 0.542 nan 8.250 nan 0.000 0.442 219 Y N 1.783 122.162 120.300 0.132 0.000 2.181 219 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 219 Y C 0.844 176.884 175.900 0.233 0.000 1.146 219 Y CA 1.205 59.423 58.100 0.197 0.000 1.164 219 Y CB -0.096 38.498 38.460 0.224 0.000 0.982 219 Y HN -0.032 nan 8.280 nan 0.000 0.515 223 W N 2.718 123.940 121.300 -0.130 0.000 2.379 223 W HA 0.110 4.770 4.660 -0.001 0.000 0.307 223 W C 2.314 178.885 176.519 0.087 0.000 1.200 223 W CA 2.727 60.078 57.345 0.010 0.000 1.297 223 W CB -0.056 29.313 29.460 -0.152 0.000 1.140 223 W HN 0.041 nan 8.180 nan 0.000 0.507 224 A N 0.449 123.490 122.820 0.369 0.000 1.933 224 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 224 A C 2.058 179.652 177.584 0.016 0.000 1.175 224 A CA 1.771 53.938 52.037 0.216 0.000 0.628 224 A CB -0.900 18.184 19.000 0.141 0.000 0.814 224 A HN 0.387 nan 8.150 nan 0.000 0.444 225 R N -0.868 119.636 120.500 0.006 0.000 2.070 225 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 225 R C 2.456 178.683 176.300 -0.122 0.000 1.137 225 R CA 1.844 57.922 56.100 -0.038 0.000 0.945 225 R CB -0.233 30.061 30.300 -0.010 0.000 0.845 225 R HN 0.425 nan 8.270 nan 0.000 0.430 226 R N 0.420 120.819 120.500 -0.168 0.000 2.073 226 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 226 R C 2.394 178.301 176.300 -0.655 0.000 1.134 226 R CA 1.966 57.869 56.100 -0.328 0.000 0.952 226 R CB -1.301 28.867 30.300 -0.219 0.000 0.850 226 R HN 0.379 nan 8.270 nan 0.000 0.433 227 C N 0.231 119.010 119.300 -0.868 0.000 2.393 227 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 227 C C 2.782 177.597 174.990 -0.292 0.000 1.215 227 C CA 2.204 60.689 59.018 -0.889 0.000 1.743 227 C CB -1.334 25.973 27.740 -0.722 0.000 2.044 227 C HN 0.801 nan 8.230 nan 0.000 0.464 228 T N -1.618 112.858 114.554 -0.130 0.000 2.867 228 T HA -0.119 4.230 4.350 -0.000 0.000 0.268 228 T C 1.285 175.971 174.700 -0.022 0.000 1.057 228 T CA 1.859 63.965 62.100 0.010 0.000 1.136 228 T CB -0.539 68.330 68.868 0.002 0.000 0.874 228 T HN 0.513 nan 8.240 nan 0.000 0.466 229 D N 1.576 121.908 120.400 -0.114 0.000 2.117 229 D HA 0.021 4.661 4.640 -0.000 0.000 0.197 229 D C 2.142 178.363 176.300 -0.131 0.000 0.987 229 D CA 0.761 54.699 54.000 -0.103 0.000 0.829 229 D CB -0.428 40.300 40.800 -0.120 0.000 0.961 229 D HN 0.361 nan 8.370 nan 0.000 0.460 230 L N -0.477 120.588 121.223 -0.263 0.000 2.046 230 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 230 L C 2.355 179.065 176.870 -0.268 0.000 1.077 230 L CA 0.959 55.595 54.840 -0.340 0.000 0.747 230 L CB -0.348 41.352 42.059 -0.599 0.000 0.896 230 L HN -0.016 nan 8.230 nan 0.000 0.432 231 F N -0.320 119.556 119.950 -0.124 0.000 2.206 231 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 231 F C 1.692 177.523 175.800 0.052 0.000 1.090 231 F CA 0.746 58.739 58.000 -0.012 0.000 1.323 231 F CB -0.511 38.478 39.000 -0.018 0.000 1.028 231 F HN 0.181 nan 8.300 nan 0.000 0.492 232 G N 0.522 109.414 108.800 0.154 0.000 2.795 232 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.664 232 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.664 232 G C 0.328 175.275 174.900 0.080 0.000 1.381 232 G CA -0.226 44.923 45.100 0.082 0.000 0.853 232 G HN 0.238 nan 8.290 nan 0.000 0.545 233 I N 0.177 120.779 120.570 0.054 0.000 2.394 233 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 233 I C 2.663 178.809 176.117 0.048 0.000 1.136 233 I CA 2.728 64.072 61.300 0.073 0.000 1.425 233 I CB -0.194 37.883 38.000 0.127 0.000 1.079 233 I HN 0.737 nan 8.210 nan 0.000 0.425 234 Q N -0.615 119.144 119.800 -0.068 0.000 2.124 234 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 234 Q C 1.395 177.263 176.000 -0.219 0.000 0.977 234 Q CA 1.550 57.224 55.803 -0.214 0.000 0.850 234 Q CB -0.009 28.446 28.738 -0.472 0.000 0.901 234 Q HN 0.603 nan 8.270 nan 0.000 0.429 235 H N -2.063 117.093 119.070 0.144 0.000 2.652 235 H HA 0.139 4.695 4.556 -0.000 0.000 0.274 235 H C 1.787 177.053 175.328 -0.103 0.000 1.021 235 H CA -0.112 55.963 56.048 0.045 0.000 1.187 235 H CB 0.065 29.921 29.762 0.157 0.000 1.505 235 H HN 0.315 nan 8.280 nan 0.000 0.530 236 C N 1.659 121.002 119.300 0.071 0.000 2.410 236 C HA -0.128 4.332 4.460 -0.000 0.000 0.281 236 C C 2.824 177.750 174.990 -0.106 0.000 1.318 236 C CA 1.267 60.254 59.018 -0.052 0.000 1.776 236 C CB -0.938 26.815 27.740 0.021 0.000 1.942 236 C HN 0.719 nan 8.230 nan 0.000 0.508 237 H N -0.423 118.634 119.070 -0.022 0.000 2.524 237 H HA 0.001 4.557 4.556 -0.000 0.000 0.282 237 H C 1.268 176.579 175.328 -0.028 0.000 1.016 237 H CA 1.445 57.480 56.048 -0.023 0.000 1.270 237 H CB -0.478 29.283 29.762 -0.001 0.000 1.394 237 H HN 0.412 nan 8.280 nan 0.000 0.568 238 N N 1.066 119.308 118.700 -0.763 0.000 2.235 238 N HA 0.110 4.850 4.740 -0.000 0.000 0.209 238 N C 0.379 175.712 175.510 -0.296 0.000 1.122 238 N CA -0.359 52.399 53.050 -0.488 0.000 0.845 238 N CB -0.030 38.137 38.487 -0.533 0.000 1.004 238 N HN 0.509 nan 8.380 nan 0.000 0.499 239 I N -2.660 117.690 120.570 -0.367 0.000 2.779 239 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 239 I C 0.044 176.055 176.117 -0.176 0.000 1.134 239 I CA -0.394 60.645 61.300 -0.435 0.000 1.398 239 I CB 0.663 38.248 38.000 -0.691 0.000 1.404 239 I HN -0.107 nan 8.210 nan 0.000 0.587 240 D N 5.015 125.375 120.400 -0.066 0.000 2.479 240 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 240 D C 1.045 177.384 176.300 0.064 0.000 1.131 240 D CA -0.348 53.663 54.000 0.019 0.000 0.916 240 D CB 1.419 42.255 40.800 0.060 0.000 1.022 240 D HN 0.529 nan 8.370 nan 0.000 0.515 241 V N 4.474 124.406 119.914 0.029 0.000 2.282 241 V HA -0.304 3.815 4.120 -0.000 0.000 0.249 241 V C 2.439 178.594 176.094 0.101 0.000 1.057 241 V CA 1.662 63.996 62.300 0.056 0.000 1.032 241 V CB -0.357 31.479 31.823 0.021 0.000 0.645 241 V HN 0.405 nan 8.190 nan 0.000 0.447 242 K N -0.187 120.261 120.400 0.080 0.000 2.032 242 K HA -0.129 4.190 4.320 -0.000 0.000 0.209 242 K C 2.308 178.993 176.600 0.141 0.000 1.048 242 K CA 1.311 57.650 56.287 0.087 0.000 0.927 242 K CB -0.325 32.208 32.500 0.055 0.000 0.712 242 K HN 0.192 nan 8.250 nan 0.000 0.441 243 R N 0.250 120.850 120.500 0.167 0.000 2.096 243 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 243 R C 2.301 178.902 176.300 0.501 0.000 1.127 243 R CA 1.143 57.398 56.100 0.258 0.000 0.968 243 R CB -0.787 29.583 30.300 0.117 0.000 0.861 243 R HN 0.273 nan 8.270 nan 0.000 0.440 244 L N 0.484 121.994 121.223 0.478 0.000 2.131 244 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 244 L C 2.335 179.445 176.870 0.400 0.000 1.092 244 L CA 0.883 56.024 54.840 0.502 0.000 0.759 244 L CB -0.358 41.982 42.059 0.469 0.000 0.903 244 L HN 0.114 nan 8.230 nan 0.000 0.435 245 L N -0.834 120.536 121.223 0.245 0.000 2.217 245 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 245 L C 2.095 179.070 176.870 0.174 0.000 1.107 245 L CA 0.700 55.626 54.840 0.143 0.000 0.783 245 L CB -0.562 41.540 42.059 0.073 0.000 0.919 245 L HN 0.279 nan 8.230 nan 0.000 0.442 246 D N 0.292 120.815 120.400 0.205 0.000 2.097 246 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 246 D C 2.105 178.524 176.300 0.199 0.000 0.984 246 D CA 1.057 55.167 54.000 0.185 0.000 0.826 246 D CB -0.097 40.819 40.800 0.193 0.000 0.973 246 D HN 0.137 nan 8.370 nan 0.000 0.460 247 L N 0.292 121.691 121.223 0.293 0.000 2.012 247 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 247 L C 2.167 179.149 176.870 0.187 0.000 1.073 247 L CA 1.377 56.373 54.840 0.260 0.000 0.748 247 L CB -0.790 41.416 42.059 0.246 0.000 0.891 247 L HN -0.055 nan 8.230 nan 0.000 0.431 248 F N 0.454 120.383 119.950 -0.035 0.000 2.095 248 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 248 F C 2.532 178.224 175.800 -0.179 0.000 1.104 248 F CA 2.241 59.946 58.000 -0.491 0.000 1.232 248 F CB -0.367 38.018 39.000 -1.025 0.000 0.987 248 F HN 0.080 nan 8.300 nan 0.000 0.475 249 K N 0.218 120.561 120.400 -0.096 0.000 2.044 249 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 249 K C 0.972 177.512 176.600 -0.099 0.000 1.049 249 K CA 1.302 57.554 56.287 -0.058 0.000 0.927 249 K CB -0.505 32.030 32.500 0.059 0.000 0.713 249 K HN 0.125 nan 8.250 nan 0.000 0.443 253 Q N 0.558 120.099 119.800 -0.432 0.000 2.089 253 Q HA -0.024 4.316 4.340 -0.000 0.000 0.195 253 Q C 1.415 177.242 176.000 -0.289 0.000 0.963 253 Q CA 1.774 57.314 55.803 -0.437 0.000 0.834 253 Q CB 0.105 28.722 28.738 -0.202 0.000 0.906 253 Q HN 0.435 nan 8.270 nan 0.000 0.452 254 E N 0.087 120.174 120.200 -0.189 0.000 2.276 254 E HA -0.067 4.282 4.350 -0.000 0.000 0.193 254 E C 0.850 177.371 176.600 -0.133 0.000 0.983 254 E CA 0.602 56.920 56.400 -0.135 0.000 0.861 254 E CB 0.187 29.837 29.700 -0.083 0.000 0.817 254 E HN 0.389 nan 8.360 nan 0.000 0.485 255 Q N 1.120 120.835 119.800 -0.142 0.000 2.189 255 Q HA 0.114 4.454 4.340 -0.000 0.000 0.221 255 Q C -0.591 175.319 176.000 -0.150 0.000 0.848 255 Q CA -0.373 55.361 55.803 -0.115 0.000 1.007 255 Q CB 0.049 28.742 28.738 -0.075 0.000 1.116 255 Q HN 0.060 nan 8.270 nan 0.000 0.481 256 N N 0.662 119.226 118.700 -0.227 0.000 2.642 256 N HA -0.217 4.523 4.740 -0.000 0.000 0.269 256 N C -1.100 174.234 175.510 -0.294 0.000 1.073 256 N CA 0.665 53.552 53.050 -0.273 0.000 0.748 256 N CB -1.599 36.777 38.487 -0.185 0.000 0.894 256 N HN 0.489 nan 8.380 nan 0.000 0.548 257 C N -0.327 118.716 119.300 -0.428 0.000 3.896 257 C HA -0.180 4.280 4.460 -0.000 0.000 0.300 257 C C 1.034 175.913 174.990 -0.185 0.000 1.322 257 C CA 0.667 59.280 59.018 -0.675 0.000 2.130 257 C CB -2.734 24.459 27.740 -0.911 0.000 1.363 257 C HN 0.853 nan 8.230 nan 0.000 0.642 258 S N -0.573 115.135 115.700 0.013 0.000 2.617 258 S HA 0.683 5.153 4.470 -0.000 0.000 0.269 258 S C 0.569 175.328 174.600 0.266 0.000 1.292 258 S CA -0.491 57.769 58.200 0.101 0.000 1.010 258 S CB 0.549 63.759 63.200 0.017 0.000 0.944 258 S HN 0.569 nan 8.310 nan 0.000 0.536 259 L N 2.531 123.864 121.223 0.184 0.000 3.122 259 L HA 0.296 4.636 4.340 -0.000 0.000 0.274 259 L C 0.051 176.976 176.870 0.091 0.000 1.222 259 L CA -0.167 54.777 54.840 0.172 0.000 1.028 259 L CB 0.429 42.648 42.059 0.266 0.000 1.386 259 L HN 0.512 nan 8.230 nan 0.000 0.578 260 Q N 1.007 120.810 119.800 0.006 0.000 2.423 260 Q HA 0.287 4.627 4.340 -0.000 0.000 0.235 260 Q C -0.574 175.390 176.000 -0.059 0.000 1.100 260 Q CA 0.195 56.010 55.803 0.021 0.000 0.908 260 Q CB 0.395 29.141 28.738 0.015 0.000 1.312 260 Q HN 0.061 nan 8.270 nan 0.000 0.497 261 F N 2.717 122.631 119.950 -0.059 0.000 2.378 261 F HA 0.304 4.831 4.527 -0.000 0.000 0.319 261 F C -1.195 174.550 175.800 -0.093 0.000 1.155 261 F CA -1.764 56.170 58.000 -0.109 0.000 1.157 261 F CB -0.077 38.788 39.000 -0.225 0.000 1.252 261 F HN 0.367 nan 8.300 nan 0.000 0.550 262 P HA 0.037 nan 4.420 nan 0.000 0.270 262 P C -2.524 174.789 177.300 0.022 0.000 1.221 262 P CA -0.728 62.402 63.100 0.051 0.000 0.788 262 P CB -0.523 31.211 31.700 0.057 0.000 0.904 263 P HA 0.036 nan 4.420 nan 0.000 0.267 263 P C 0.766 178.026 177.300 -0.067 0.000 1.200 263 P CA -0.016 63.071 63.100 -0.022 0.000 0.772 263 P CB 0.710 32.405 31.700 -0.008 0.000 0.855 264 R N 1.734 122.171 120.500 -0.105 0.000 2.103 264 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 264 R C 1.862 178.080 176.300 -0.137 0.000 1.142 264 R CA 1.919 57.917 56.100 -0.170 0.000 0.960 264 R CB -0.306 29.900 30.300 -0.156 0.000 0.858 264 R HN 0.426 nan 8.270 nan 0.000 0.439 265 E N -0.174 119.979 120.200 -0.077 0.000 2.268 265 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 265 E C 1.872 178.455 176.600 -0.029 0.000 0.995 265 E CA 0.870 57.236 56.400 -0.055 0.000 0.836 265 E CB 0.152 29.832 29.700 -0.034 0.000 0.763 265 E HN 0.230 nan 8.360 nan 0.000 0.491 266 R N -0.532 119.965 120.500 -0.005 0.000 2.093 266 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 266 R C 2.060 178.431 176.300 0.117 0.000 1.101 266 R CA 0.562 56.694 56.100 0.055 0.000 0.979 266 R CB -0.245 30.107 30.300 0.087 0.000 0.877 266 R HN 0.206 nan 8.270 nan 0.000 0.441 267 L N 1.189 122.431 121.223 0.032 0.000 2.042 267 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 267 L C 2.127 179.022 176.870 0.043 0.000 1.076 267 L CA 1.626 56.461 54.840 -0.007 0.000 0.749 267 L CB -0.437 41.377 42.059 -0.408 0.000 0.893 267 L HN 0.138 nan 8.230 nan 0.000 0.432 268 L N -1.520 119.662 121.223 -0.069 0.000 2.093 268 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 268 L C 2.518 179.406 176.870 0.030 0.000 1.085 268 L CA 1.324 56.149 54.840 -0.025 0.000 0.755 268 L CB -0.691 41.260 42.059 -0.180 0.000 0.904 268 L HN 0.389 nan 8.230 nan 0.000 0.435 269 S N -0.431 115.284 115.700 0.025 0.000 2.357 269 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 269 S C 1.696 176.314 174.600 0.031 0.000 1.031 269 S CA 0.783 58.995 58.200 0.020 0.000 0.982 269 S CB -0.324 62.881 63.200 0.009 0.000 0.853 269 S HN 0.459 nan 8.310 nan 0.000 0.458 270 E N -0.026 120.206 120.200 0.053 0.000 2.250 270 E HA 0.049 4.398 4.350 -0.000 0.000 0.192 270 E C 0.451 176.949 176.600 -0.170 0.000 0.986 270 E CA 0.671 57.023 56.400 -0.080 0.000 0.849 270 E CB -0.084 29.532 29.700 -0.140 0.000 0.797 270 E HN 0.651 nan 8.360 nan 0.000 0.482 271 Y N -0.245 120.146 120.300 0.151 0.000 2.658 271 Y HA 0.217 4.767 4.550 -0.000 0.000 0.276 271 Y C 0.192 176.210 175.900 0.196 0.000 1.167 271 Y CA -0.656 57.577 58.100 0.223 0.000 1.230 271 Y CB 0.501 39.175 38.460 0.358 0.000 1.144 271 Y HN -0.025 nan 8.280 nan 0.000 0.529 272 C N -0.303 119.118 119.300 0.202 0.000 2.397 272 C HA 0.596 5.056 4.460 -0.000 0.000 0.343 272 C C 0.973 175.972 174.990 0.014 0.000 1.188 272 C CA -0.525 58.538 59.018 0.075 0.000 1.992 272 C CB 1.132 28.911 27.740 0.064 0.000 2.358 272 C HN 0.330 nan 8.230 nan 0.000 0.518 273 S N 0.000 115.687 115.700 -0.022 0.000 2.498 273 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 273 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 273 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517