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 2nra_1_C DATA FIRST_RESID 9 DATA SEQUENCE VNKKTKIRHR NELNHTLAQL PLPAKRVMYM ALALIDSKEP LERGRVFKIR DATA SEQUENCE AEDLAALAKI TPSLAYRQLK EGGKLLGASK ISLRGDDIIA LAKELNXXXX DATA SEQUENCE XXXXSEELDL NIIEWIAYSP DEGYLSLKFT RTIEPYISSL IGKKNKFTTQ DATA SEQUENCE LLTASLRLSS QYSSSLYQLI RKHYSNFKKK NYFIISVDEL KEELIAYTFD DATA SEQUENCE KDGNIEYKYP DFPIFKRDVL NKAIAEIKKK TEISFVGFTV HEKEGRKISK DATA SEQUENCE LKFEFVVDED 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.106 176.094 0.021 0.000 1.182 9 V CA 0.000 62.317 62.300 0.028 0.000 1.235 9 V CB 0.000 31.841 31.823 0.030 0.000 1.184 10 N N 2.767 121.475 118.700 0.015 0.000 6.535 10 N HA -0.084 4.656 4.740 -0.000 0.000 0.409 10 N C 0.448 175.962 175.510 0.008 0.000 0.975 10 N CA 1.643 54.699 53.050 0.010 0.000 1.813 10 N CB -0.661 37.832 38.487 0.009 0.000 0.751 10 N HN 1.730 nan 8.380 nan 0.000 0.467 11 K N -0.378 120.025 120.400 0.004 0.000 2.374 11 K HA 0.484 4.804 4.320 -0.000 0.000 0.202 11 K C 1.770 178.369 176.600 -0.001 0.000 1.040 11 K CA 0.907 57.194 56.287 -0.000 0.000 1.085 11 K CB 0.683 33.181 32.500 -0.004 0.000 0.873 11 K HN 0.886 nan 8.250 nan 0.000 0.539 12 K N 1.149 121.552 120.400 0.004 0.000 2.514 12 K HA 0.161 4.481 4.320 -0.000 0.000 0.207 12 K C 0.178 176.784 176.600 0.010 0.000 1.035 12 K CA -0.110 56.181 56.287 0.007 0.000 1.113 12 K CB -0.255 32.249 32.500 0.008 0.000 0.846 12 K HN 0.072 nan 8.250 nan 0.000 0.491 13 T N 2.067 116.627 114.554 0.010 0.000 2.932 13 T HA 0.237 4.587 4.350 -0.000 0.000 0.312 13 T C -0.053 174.654 174.700 0.012 0.000 1.071 13 T CA 0.169 62.277 62.100 0.014 0.000 1.128 13 T CB 0.602 69.481 68.868 0.019 0.000 0.984 13 T HN 0.410 nan 8.240 nan 0.000 0.549 14 K N 1.783 122.190 120.400 0.013 0.000 2.371 14 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 14 K C -0.368 176.237 176.600 0.008 0.000 0.934 14 K CA -0.841 55.450 56.287 0.007 0.000 0.798 14 K CB 2.127 34.630 32.500 0.005 0.000 1.204 14 K HN 0.643 nan 8.250 nan 0.000 0.427 15 I N -1.323 119.249 120.570 0.003 0.000 2.693 15 I HA 0.678 4.848 4.170 -0.000 0.000 0.303 15 I C -0.909 175.218 176.117 0.015 0.000 1.025 15 I CA -0.988 60.331 61.300 0.030 0.000 1.086 15 I CB 2.175 40.207 38.000 0.053 0.000 1.268 15 I HN 0.570 nan 8.210 nan 0.000 0.440 16 R N 4.015 124.538 120.500 0.038 0.000 2.584 16 R HA 0.564 4.904 4.340 -0.000 0.000 0.276 16 R C -1.694 174.645 176.300 0.065 0.000 1.046 16 R CA -0.436 55.639 56.100 -0.041 0.000 0.906 16 R CB 1.612 31.850 30.300 -0.104 0.000 1.215 16 R HN 1.043 nan 8.270 nan 0.000 0.449 17 H N 1.412 120.527 119.070 0.074 0.000 3.014 17 H HA 0.381 4.937 4.556 -0.000 0.000 0.337 17 H C -1.133 174.329 175.328 0.224 0.000 1.320 17 H CA -1.110 55.014 56.048 0.126 0.000 1.128 17 H CB 1.131 30.938 29.762 0.076 0.000 1.862 17 H HN 0.446 nan 8.280 nan 0.000 0.536 18 R N 0.734 121.479 120.500 0.408 0.000 2.590 18 R HA 0.036 4.376 4.340 -0.000 0.000 0.274 18 R C 1.009 177.394 176.300 0.141 0.000 1.061 18 R CA 0.186 56.451 56.100 0.275 0.000 1.081 18 R CB 0.608 31.122 30.300 0.356 0.000 0.984 18 R HN 0.707 nan 8.270 nan 0.000 0.448 19 N N 1.681 120.374 118.700 -0.011 0.000 2.137 19 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 19 N C 0.673 176.158 175.510 -0.041 0.000 1.017 19 N CA 1.211 54.236 53.050 -0.042 0.000 0.859 19 N CB 0.073 38.487 38.487 -0.122 0.000 1.002 19 N HN 0.517 nan 8.380 nan 0.000 0.428 20 E N 0.338 120.485 120.200 -0.089 0.000 2.396 20 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 20 E C 1.279 177.702 176.600 -0.294 0.000 1.023 20 E CA 0.490 56.787 56.400 -0.171 0.000 0.857 20 E CB 0.065 29.675 29.700 -0.150 0.000 0.775 20 E HN 0.268 nan 8.360 nan 0.000 0.525 21 L N 0.094 121.161 121.223 -0.260 0.000 2.585 21 L HA 0.139 4.479 4.340 -0.000 0.000 0.226 21 L C 0.936 177.728 176.870 -0.130 0.000 1.113 21 L CA 0.529 55.195 54.840 -0.289 0.000 0.876 21 L CB 0.048 41.917 42.059 -0.318 0.000 1.072 21 L HN -0.036 nan 8.230 nan 0.000 0.468 22 N N -0.669 118.032 118.700 0.001 0.000 2.069 22 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 22 N C 1.849 177.389 175.510 0.050 0.000 1.031 22 N CA 1.655 54.740 53.050 0.058 0.000 0.852 22 N CB -0.433 38.106 38.487 0.087 0.000 1.018 22 N HN 0.446 nan 8.380 nan 0.000 0.423 23 H N 0.118 119.173 119.070 -0.025 0.000 2.387 23 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 23 H C 1.121 176.444 175.328 -0.008 0.000 1.099 23 H CA 1.655 57.709 56.048 0.009 0.000 1.315 23 H CB 0.173 29.951 29.762 0.028 0.000 1.380 23 H HN 0.203 nan 8.280 nan 0.000 0.513 24 T N 1.288 115.842 114.554 0.000 0.000 2.708 24 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 24 T C 2.393 177.020 174.700 -0.122 0.000 1.037 24 T CA 1.248 63.309 62.100 -0.064 0.000 1.146 24 T CB -0.293 68.535 68.868 -0.067 0.000 0.865 24 T HN 0.223 nan 8.240 nan 0.000 0.435 25 L N 0.879 122.020 121.223 -0.136 0.000 2.046 25 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 25 L C 3.067 179.861 176.870 -0.126 0.000 1.077 25 L CA 1.259 56.006 54.840 -0.155 0.000 0.747 25 L CB -0.744 41.228 42.059 -0.145 0.000 0.896 25 L HN 0.227 nan 8.230 nan 0.000 0.432 26 A N -0.474 122.284 122.820 -0.103 0.000 1.908 26 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 26 A C 2.237 179.726 177.584 -0.157 0.000 1.181 26 A CA 1.863 53.841 52.037 -0.099 0.000 0.627 26 A CB -0.588 18.363 19.000 -0.082 0.000 0.818 26 A HN 0.418 nan 8.150 nan 0.000 0.445 27 Q N -0.638 119.030 119.800 -0.219 0.000 2.234 27 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 27 Q C -0.044 175.873 176.000 -0.139 0.000 0.980 27 Q CA 0.617 56.306 55.803 -0.190 0.000 0.869 27 Q CB -0.511 28.128 28.738 -0.166 0.000 0.912 27 Q HN 0.683 nan 8.270 nan 0.000 0.436 28 L N 2.621 123.762 121.223 -0.137 0.000 2.410 28 L HA 0.175 4.515 4.340 -0.000 0.000 0.273 28 L C -1.991 174.803 176.870 -0.127 0.000 1.144 28 L CA -1.969 52.794 54.840 -0.129 0.000 0.863 28 L CB -0.001 41.964 42.059 -0.156 0.000 1.140 28 L HN -0.001 nan 8.230 nan 0.000 0.463 29 P HA -0.151 nan 4.420 nan 0.000 0.264 29 P C 0.902 178.138 177.300 -0.107 0.000 1.173 29 P CA 0.138 63.175 63.100 -0.106 0.000 0.761 29 P CB 0.726 32.373 31.700 -0.089 0.000 0.794 30 L N 4.986 126.150 121.223 -0.098 0.000 2.064 30 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 30 L C -0.916 175.905 176.870 -0.081 0.000 1.077 30 L CA 2.654 57.444 54.840 -0.084 0.000 0.766 30 L CB -1.866 40.151 42.059 -0.070 0.000 0.890 30 L HN 0.335 nan 8.230 nan 0.000 0.435 31 P HA -0.101 nan 4.420 nan 0.000 0.216 31 P C 1.508 178.756 177.300 -0.085 0.000 1.153 31 P CA 1.880 64.938 63.100 -0.069 0.000 0.844 31 P CB -0.159 31.503 31.700 -0.063 0.000 0.787 32 A N -0.062 122.698 122.820 -0.100 0.000 1.902 32 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 32 A C 2.258 179.741 177.584 -0.169 0.000 1.181 32 A CA 1.717 53.685 52.037 -0.115 0.000 0.623 32 A CB -1.235 17.701 19.000 -0.108 0.000 0.818 32 A HN 0.060 nan 8.150 nan 0.000 0.443 33 K N -0.508 119.767 120.400 -0.207 0.000 2.034 33 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 33 K C 2.368 178.737 176.600 -0.386 0.000 1.051 33 K CA 1.895 57.963 56.287 -0.365 0.000 0.931 33 K CB -0.207 32.133 32.500 -0.267 0.000 0.715 33 K HN 0.436 nan 8.250 nan 0.000 0.446 34 R N -0.026 120.377 120.500 -0.161 0.000 2.083 34 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 34 R C 2.387 178.660 176.300 -0.044 0.000 1.137 34 R CA 1.755 57.828 56.100 -0.045 0.000 0.951 34 R CB -0.593 29.702 30.300 -0.009 0.000 0.851 34 R HN 0.269 nan 8.270 nan 0.000 0.434 35 V N 0.345 120.217 119.914 -0.069 0.000 2.427 35 V HA -0.224 3.895 4.120 -0.000 0.000 0.248 35 V C 2.054 178.119 176.094 -0.047 0.000 1.051 35 V CA 1.916 64.192 62.300 -0.040 0.000 1.048 35 V CB -0.249 31.549 31.823 -0.042 0.000 0.666 35 V HN 0.276 nan 8.190 nan 0.000 0.456 36 M N 0.201 119.730 119.600 -0.118 0.000 2.108 36 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 36 M C 1.996 178.294 176.300 -0.002 0.000 1.066 36 M CA 2.223 57.463 55.300 -0.100 0.000 1.107 36 M CB -0.888 31.560 32.600 -0.253 0.000 1.356 36 M HN 0.571 nan 8.290 nan 0.000 0.406 37 Y N -1.234 119.075 120.300 0.015 0.000 2.200 37 Y HA -0.225 4.324 4.550 -0.000 0.000 0.290 37 Y C 2.324 178.244 175.900 0.033 0.000 1.137 37 Y CA 0.757 58.873 58.100 0.026 0.000 1.163 37 Y CB -0.311 38.167 38.460 0.030 0.000 0.988 37 Y HN 0.193 nan 8.280 nan 0.000 0.518 38 M N -0.045 119.665 119.600 0.184 0.000 2.073 38 M HA -0.282 4.198 4.480 -0.000 0.000 0.258 38 M C 2.587 178.955 176.300 0.113 0.000 1.070 38 M CA 1.789 57.163 55.300 0.124 0.000 1.103 38 M CB -1.300 31.351 32.600 0.086 0.000 1.321 38 M HN 0.360 nan 8.290 nan 0.000 0.405 39 A N 0.645 123.507 122.820 0.070 0.000 1.883 39 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 39 A C 2.237 179.839 177.584 0.031 0.000 1.186 39 A CA 1.513 53.541 52.037 -0.015 0.000 0.624 39 A CB -1.015 17.922 19.000 -0.106 0.000 0.822 39 A HN 0.510 nan 8.150 nan 0.000 0.444 40 L N -0.897 120.379 121.223 0.089 0.000 2.131 40 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 40 L C 3.034 179.977 176.870 0.120 0.000 1.092 40 L CA 0.850 55.747 54.840 0.095 0.000 0.759 40 L CB -0.660 41.479 42.059 0.135 0.000 0.903 40 L HN 0.449 nan 8.230 nan 0.000 0.435 41 A N -0.004 122.893 122.820 0.128 0.000 1.978 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 41 A C 1.976 179.638 177.584 0.130 0.000 1.170 41 A CA 1.429 53.532 52.037 0.110 0.000 0.636 41 A CB -0.486 18.574 19.000 0.100 0.000 0.810 41 A HN 0.299 nan 8.150 nan 0.000 0.448 42 L N -0.535 120.802 121.223 0.190 0.000 2.610 42 L HA 0.261 4.601 4.340 -0.000 0.000 0.232 42 L C 0.242 177.279 176.870 0.278 0.000 1.149 42 L CA 0.654 55.647 54.840 0.254 0.000 0.872 42 L CB -0.565 41.749 42.059 0.425 0.000 0.992 42 L HN 0.308 nan 8.230 nan 0.000 0.447 43 I N -0.543 120.160 120.570 0.221 0.000 2.378 43 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 43 I C -0.009 176.174 176.117 0.109 0.000 0.992 43 I CA -0.769 60.655 61.300 0.206 0.000 1.154 43 I CB 1.477 39.590 38.000 0.187 0.000 1.315 43 I HN -0.148 nan 8.210 nan 0.000 0.448 44 D N 4.705 125.158 120.400 0.088 0.000 2.367 44 D HA -0.023 4.617 4.640 -0.000 0.000 0.255 44 D C 1.263 177.579 176.300 0.025 0.000 1.300 44 D CA 0.491 54.517 54.000 0.042 0.000 0.959 44 D CB 0.920 41.737 40.800 0.028 0.000 1.064 44 D HN 0.517 nan 8.370 nan 0.000 0.509 45 S N 3.155 118.857 115.700 0.004 0.000 2.423 45 S HA -0.280 4.190 4.470 -0.000 0.000 0.238 45 S C 2.006 176.571 174.600 -0.059 0.000 1.028 45 S CA 2.253 60.436 58.200 -0.029 0.000 1.000 45 S CB -0.008 63.152 63.200 -0.066 0.000 0.797 45 S HN 0.634 nan 8.310 nan 0.000 0.487 46 K N 0.831 121.197 120.400 -0.056 0.000 2.314 46 K HA 0.164 4.483 4.320 -0.000 0.000 0.198 46 K C 0.795 177.377 176.600 -0.030 0.000 1.045 46 K CA 0.799 57.047 56.287 -0.064 0.000 0.988 46 K CB -0.210 32.252 32.500 -0.064 0.000 0.783 46 K HN 0.673 nan 8.250 nan 0.000 0.484 47 E N 0.562 120.756 120.200 -0.010 0.000 2.239 47 E HA 0.340 4.690 4.350 -0.000 0.000 0.261 47 E C -2.570 174.039 176.600 0.014 0.000 1.016 47 E CA -2.459 53.943 56.400 0.002 0.000 0.882 47 E CB 1.025 30.729 29.700 0.007 0.000 1.190 47 E HN 0.106 nan 8.360 nan 0.000 0.415 48 P HA 0.135 nan 4.420 nan 0.000 0.272 48 P C -0.264 177.063 177.300 0.045 0.000 1.254 48 P CA -0.162 62.954 63.100 0.026 0.000 0.795 48 P CB 0.632 32.343 31.700 0.020 0.000 1.022 49 L N 0.761 122.022 121.223 0.063 0.000 2.309 49 L HA 0.229 4.569 4.340 -0.000 0.000 0.282 49 L C 1.590 178.500 176.870 0.067 0.000 1.036 49 L CA -0.430 54.467 54.840 0.095 0.000 0.806 49 L CB 0.638 42.794 42.059 0.163 0.000 1.220 49 L HN 0.375 nan 8.230 nan 0.000 0.429 50 E N 1.775 122.002 120.200 0.045 0.000 2.516 50 E HA -0.246 4.104 4.350 -0.000 0.000 0.206 50 E C 0.481 177.103 176.600 0.037 0.000 1.107 50 E CA 0.381 56.794 56.400 0.023 0.000 0.903 50 E CB -0.098 29.596 29.700 -0.010 0.000 0.838 50 E HN 0.504 nan 8.360 nan 0.000 0.574 51 R N -2.390 118.154 120.500 0.072 0.000 1.396 51 R HA -0.228 4.112 4.340 -0.000 0.000 0.053 51 R C 1.442 177.792 176.300 0.084 0.000 0.951 51 R CA 1.795 57.945 56.100 0.083 0.000 1.960 51 R CB -2.110 28.222 30.300 0.053 0.000 0.309 51 R HN 0.303 nan 8.270 nan 0.000 0.719 52 G N 1.246 110.072 108.800 0.043 0.000 3.574 52 G HA2 0.175 4.134 3.960 -0.000 0.000 0.262 52 G HA3 0.175 4.134 3.960 -0.000 0.000 0.262 52 G C -0.403 174.506 174.900 0.014 0.000 1.231 52 G CA -0.373 44.741 45.100 0.024 0.000 1.608 52 G HN 0.020 nan 8.290 nan 0.000 0.628 53 R N 0.715 121.242 120.500 0.046 0.000 2.338 53 R HA 0.462 4.801 4.340 -0.000 0.000 0.317 53 R C -1.224 175.051 176.300 -0.042 0.000 0.968 53 R CA -0.331 55.746 56.100 -0.038 0.000 0.849 53 R CB 1.835 32.088 30.300 -0.079 0.000 1.128 53 R HN 0.032 nan 8.270 nan 0.000 0.448 54 V N 5.767 125.616 119.914 -0.109 0.000 2.472 54 V HA 0.417 4.537 4.120 -0.000 0.000 0.290 54 V C -0.610 175.381 176.094 -0.171 0.000 1.037 54 V CA -0.486 61.819 62.300 0.008 0.000 0.908 54 V CB 1.478 33.364 31.823 0.105 0.000 0.985 54 V HN 0.529 nan 8.190 nan 0.000 0.454 55 F N 3.899 123.896 119.950 0.080 0.000 2.361 55 F HA 0.480 5.007 4.527 -0.000 0.000 0.364 55 F C 0.585 176.416 175.800 0.053 0.000 1.117 55 F CA -0.652 57.383 58.000 0.058 0.000 1.071 55 F CB 1.065 40.092 39.000 0.045 0.000 1.188 55 F HN 0.279 nan 8.300 nan 0.000 0.464 56 K N 4.335 124.824 120.400 0.148 0.000 2.249 56 K HA 0.561 4.880 4.320 -0.000 0.000 0.280 56 K C -0.567 176.111 176.600 0.129 0.000 1.033 56 K CA -0.143 56.205 56.287 0.102 0.000 0.946 56 K CB 1.044 33.464 32.500 -0.133 0.000 1.005 56 K HN 0.561 nan 8.250 nan 0.000 0.469 57 I N 3.292 123.957 120.570 0.158 0.000 2.498 57 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 57 I C -0.247 175.952 176.117 0.136 0.000 1.032 57 I CA -0.878 60.496 61.300 0.125 0.000 1.073 57 I CB 1.938 40.001 38.000 0.104 0.000 1.251 57 I HN 0.400 nan 8.210 nan 0.000 0.426 58 R N 3.749 124.305 120.500 0.094 0.000 2.343 58 R HA 0.510 4.850 4.340 -0.000 0.000 0.320 58 R C 0.727 177.054 176.300 0.045 0.000 0.956 58 R CA -0.430 55.728 56.100 0.097 0.000 0.836 58 R CB 2.083 32.418 30.300 0.059 0.000 1.151 58 R HN 0.847 nan 8.270 nan 0.000 0.450 59 A N 3.024 125.865 122.820 0.034 0.000 1.917 59 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 59 A C 1.894 179.355 177.584 -0.205 0.000 1.182 59 A CA 1.638 53.593 52.037 -0.137 0.000 0.633 59 A CB -0.323 18.458 19.000 -0.365 0.000 0.819 59 A HN 0.913 nan 8.150 nan 0.000 0.448 60 E N -0.348 119.766 120.200 -0.144 0.000 2.068 60 E HA -0.285 4.065 4.350 -0.000 0.000 0.207 60 E C 1.530 178.098 176.600 -0.053 0.000 1.032 60 E CA 1.771 58.122 56.400 -0.083 0.000 0.839 60 E CB -0.197 29.506 29.700 0.005 0.000 0.758 60 E HN 0.642 nan 8.360 nan 0.000 0.457 61 D N 0.529 120.916 120.400 -0.022 0.000 2.117 61 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 61 D C 2.123 178.415 176.300 -0.014 0.000 0.982 61 D CA 0.429 54.425 54.000 -0.007 0.000 0.828 61 D CB -0.470 40.338 40.800 0.013 0.000 0.967 61 D HN 0.221 nan 8.370 nan 0.000 0.464 62 L N 0.813 122.023 121.223 -0.022 0.000 1.997 62 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 62 L C 2.319 179.165 176.870 -0.039 0.000 1.074 62 L CA 1.802 56.629 54.840 -0.023 0.000 0.763 62 L CB -0.284 41.755 42.059 -0.034 0.000 0.890 62 L HN -0.015 nan 8.230 nan 0.000 0.434 63 A N -0.412 122.364 122.820 -0.073 0.000 1.858 63 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 63 A C 2.457 180.015 177.584 -0.043 0.000 1.190 63 A CA 1.917 53.910 52.037 -0.074 0.000 0.617 63 A CB -1.012 17.920 19.000 -0.113 0.000 0.827 63 A HN 0.580 nan 8.150 nan 0.000 0.443 64 A N -0.818 121.981 122.820 -0.035 0.000 1.892 64 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 64 A C 2.053 179.628 177.584 -0.016 0.000 1.188 64 A CA 1.994 54.019 52.037 -0.020 0.000 0.631 64 A CB -0.618 18.374 19.000 -0.013 0.000 0.822 64 A HN 0.422 nan 8.150 nan 0.000 0.447 65 L N -1.203 120.012 121.223 -0.013 0.000 2.109 65 L HA 0.046 4.385 4.340 -0.000 0.000 0.207 65 L C 2.566 179.427 176.870 -0.014 0.000 1.086 65 L CA 1.815 56.650 54.840 -0.008 0.000 0.760 65 L CB -0.696 41.364 42.059 0.003 0.000 0.910 65 L HN 0.400 nan 8.230 nan 0.000 0.437 66 A N -1.855 120.955 122.820 -0.016 0.000 2.387 66 A HA 0.118 4.438 4.320 -0.000 0.000 0.234 66 A C 0.631 178.200 177.584 -0.024 0.000 1.253 66 A CA -0.235 51.791 52.037 -0.019 0.000 0.894 66 A CB -0.271 18.721 19.000 -0.013 0.000 0.963 66 A HN 0.293 nan 8.150 nan 0.000 0.508 67 K N -0.282 120.104 120.400 -0.024 0.000 3.393 67 K HA -0.146 4.174 4.320 -0.000 0.000 0.272 67 K C -0.917 175.670 176.600 -0.022 0.000 1.004 67 K CA 0.612 56.886 56.287 -0.022 0.000 0.764 67 K CB -1.410 31.077 32.500 -0.022 0.000 1.373 67 K HN 0.353 nan 8.250 nan 0.000 0.458 68 I N 0.836 121.390 120.570 -0.027 0.000 2.647 68 I HA 0.114 4.284 4.170 -0.000 0.000 0.295 68 I C 1.042 177.141 176.117 -0.029 0.000 1.078 68 I CA -0.614 60.669 61.300 -0.028 0.000 1.048 68 I CB 1.859 39.838 38.000 -0.035 0.000 1.239 68 I HN 0.258 nan 8.210 nan 0.000 0.421 69 T N 3.131 117.675 114.554 -0.018 0.000 2.940 69 T HA 0.173 4.523 4.350 -0.000 0.000 0.309 69 T C -1.896 172.790 174.700 -0.024 0.000 1.056 69 T CA -0.869 61.226 62.100 -0.008 0.000 1.137 69 T CB 0.594 69.468 68.868 0.011 0.000 0.976 69 T HN 0.355 nan 8.240 nan 0.000 0.547 70 P HA -0.188 nan 4.420 nan 0.000 0.216 70 P C 1.995 179.282 177.300 -0.021 0.000 1.157 70 P CA 1.406 64.435 63.100 -0.118 0.000 0.880 70 P CB -0.179 31.528 31.700 0.012 0.000 0.791 71 S N -1.014 114.800 115.700 0.191 0.000 2.390 71 S HA -0.242 4.228 4.470 -0.000 0.000 0.234 71 S C 1.817 176.516 174.600 0.165 0.000 1.063 71 S CA 1.437 59.794 58.200 0.262 0.000 1.108 71 S CB -1.106 62.173 63.200 0.132 0.000 0.975 71 S HN 0.011 nan 8.310 nan 0.000 0.442 72 L N 0.658 121.913 121.223 0.053 0.000 2.056 72 L HA -0.062 4.277 4.340 -0.000 0.000 0.207 72 L C 2.774 179.637 176.870 -0.011 0.000 1.078 72 L CA 1.608 56.457 54.840 0.016 0.000 0.749 72 L CB -1.084 40.971 42.059 -0.007 0.000 0.901 72 L HN 0.514 nan 8.230 nan 0.000 0.433 73 A N -0.529 122.241 122.820 -0.084 0.000 1.908 73 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 73 A C 1.934 179.451 177.584 -0.111 0.000 1.181 73 A CA 1.777 53.730 52.037 -0.141 0.000 0.627 73 A CB -1.072 17.779 19.000 -0.249 0.000 0.818 73 A HN 0.530 nan 8.150 nan 0.000 0.445 74 Y N -0.451 119.868 120.300 0.031 0.000 2.097 74 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 74 Y C 2.683 178.544 175.900 -0.066 0.000 1.152 74 Y CA 2.091 60.210 58.100 0.032 0.000 1.136 74 Y CB -0.327 38.150 38.460 0.028 0.000 0.975 74 Y HN 0.389 nan 8.280 nan 0.000 0.498 75 R N 0.613 121.167 120.500 0.090 0.000 2.080 75 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 75 R C 2.124 178.396 176.300 -0.047 0.000 1.137 75 R CA 2.115 58.204 56.100 -0.017 0.000 0.943 75 R CB -0.413 29.882 30.300 -0.009 0.000 0.846 75 R HN 0.396 nan 8.270 nan 0.000 0.431 76 Q N 0.386 120.170 119.800 -0.026 0.000 2.084 76 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 76 Q C 2.337 178.320 176.000 -0.029 0.000 0.978 76 Q CA 1.623 57.405 55.803 -0.035 0.000 0.844 76 Q CB -0.180 28.539 28.738 -0.032 0.000 0.898 76 Q HN 0.440 nan 8.270 nan 0.000 0.426 77 L N 0.875 122.101 121.223 0.005 0.000 1.971 77 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 77 L C 2.595 179.481 176.870 0.027 0.000 1.072 77 L CA 1.768 56.644 54.840 0.061 0.000 0.758 77 L CB -0.398 41.776 42.059 0.191 0.000 0.889 77 L HN 0.236 nan 8.230 nan 0.000 0.433 78 K N -0.489 119.841 120.400 -0.117 0.000 2.009 78 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 78 K C 2.077 178.590 176.600 -0.146 0.000 1.049 78 K CA 1.613 57.725 56.287 -0.292 0.000 0.929 78 K CB -0.026 32.098 32.500 -0.626 0.000 0.714 78 K HN 0.171 nan 8.250 nan 0.000 0.440 79 E N -0.276 119.850 120.200 -0.123 0.000 2.077 79 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 79 E C 1.985 178.540 176.600 -0.074 0.000 0.989 79 E CA 1.365 57.710 56.400 -0.092 0.000 0.800 79 E CB -0.360 29.292 29.700 -0.080 0.000 0.746 79 E HN 0.540 nan 8.360 nan 0.000 0.452 80 G N 0.359 109.121 108.800 -0.064 0.000 2.422 80 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 80 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 80 G C 1.647 176.507 174.900 -0.067 0.000 1.146 80 G CA 1.001 46.063 45.100 -0.064 0.000 0.769 80 G HN 0.411 nan 8.290 nan 0.000 0.547 81 G N 0.810 109.576 108.800 -0.056 0.000 2.459 81 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 81 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 81 G C 1.755 176.603 174.900 -0.087 0.000 1.183 81 G CA 1.272 46.330 45.100 -0.070 0.000 0.776 81 G HN 0.464 nan 8.290 nan 0.000 0.552 82 K N -0.220 120.132 120.400 -0.080 0.000 2.015 82 K HA -0.060 4.260 4.320 -0.000 0.000 0.216 82 K C 2.577 179.137 176.600 -0.068 0.000 1.052 82 K CA 1.419 57.661 56.287 -0.075 0.000 0.937 82 K CB -0.411 32.047 32.500 -0.070 0.000 0.719 82 K HN 0.258 nan 8.250 nan 0.000 0.446 83 L N 0.802 121.985 121.223 -0.066 0.000 2.079 83 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 83 L C 2.446 179.281 176.870 -0.059 0.000 1.081 83 L CA 0.936 55.740 54.840 -0.059 0.000 0.752 83 L CB -0.345 41.676 42.059 -0.064 0.000 0.896 83 L HN 0.287 nan 8.230 nan 0.000 0.433 84 L N -0.427 120.754 121.223 -0.070 0.000 2.046 84 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 84 L C 2.537 179.373 176.870 -0.057 0.000 1.077 84 L CA 1.468 56.267 54.840 -0.068 0.000 0.747 84 L CB -0.816 41.191 42.059 -0.087 0.000 0.896 84 L HN 0.333 nan 8.230 nan 0.000 0.432 85 G N -0.555 108.203 108.800 -0.070 0.000 2.476 85 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 85 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 85 G C 1.633 176.515 174.900 -0.030 0.000 1.164 85 G CA 0.907 45.970 45.100 -0.063 0.000 0.768 85 G HN 0.542 nan 8.290 nan 0.000 0.560 86 A N 0.151 122.953 122.820 -0.029 0.000 1.969 86 A HA 0.247 4.567 4.320 -0.000 0.000 0.218 86 A C 1.816 179.399 177.584 -0.002 0.000 1.169 86 A CA 1.146 53.175 52.037 -0.013 0.000 0.635 86 A CB -0.335 18.655 19.000 -0.016 0.000 0.810 86 A HN 0.307 nan 8.150 nan 0.000 0.445 87 S N 1.144 116.839 115.700 -0.008 0.000 2.562 87 S HA 0.337 4.807 4.470 -0.000 0.000 0.281 87 S C 0.091 174.702 174.600 0.019 0.000 1.333 87 S CA -0.207 57.992 58.200 -0.001 0.000 1.052 87 S CB 0.528 63.716 63.200 -0.019 0.000 0.884 87 S HN 0.428 nan 8.310 nan 0.000 0.506 88 K N 1.655 122.071 120.400 0.027 0.000 2.238 88 K HA 0.497 4.817 4.320 -0.000 0.000 0.239 88 K C -0.273 176.354 176.600 0.045 0.000 0.987 88 K CA -0.773 55.540 56.287 0.043 0.000 0.857 88 K CB 1.139 33.667 32.500 0.046 0.000 1.154 88 K HN 0.485 nan 8.250 nan 0.000 0.439 89 I N 1.212 121.818 120.570 0.060 0.000 2.471 89 I HA -0.029 4.141 4.170 -0.000 0.000 0.286 89 I C 0.736 176.891 176.117 0.063 0.000 1.079 89 I CA -0.040 61.295 61.300 0.057 0.000 1.398 89 I CB 0.843 38.900 38.000 0.094 0.000 1.403 89 I HN 0.420 nan 8.210 nan 0.000 0.530 90 S N 8.244 123.986 115.700 0.071 0.000 2.464 90 S HA 0.472 4.942 4.470 -0.000 0.000 0.313 90 S C -0.581 174.077 174.600 0.096 0.000 1.078 90 S CA -0.636 57.640 58.200 0.127 0.000 1.096 90 S CB -0.196 63.154 63.200 0.250 0.000 1.032 90 S HN 0.460 nan 8.310 nan 0.000 0.498 91 L N 5.574 126.831 121.223 0.057 0.000 2.329 91 L HA 0.716 5.056 4.340 -0.000 0.000 0.279 91 L C -0.190 176.682 176.870 0.004 0.000 1.014 91 L CA -0.783 54.072 54.840 0.026 0.000 0.814 91 L CB 1.735 43.823 42.059 0.047 0.000 1.257 91 L HN 0.720 nan 8.230 nan 0.000 0.424 92 R N 1.855 122.340 120.500 -0.024 0.000 2.912 92 R HA 0.556 4.896 4.340 -0.000 0.000 0.278 92 R C -0.310 175.968 176.300 -0.037 0.000 1.533 92 R CA -0.502 55.574 56.100 -0.040 0.000 1.061 92 R CB 0.868 31.119 30.300 -0.081 0.000 1.313 92 R HN 0.673 nan 8.270 nan 0.000 0.443 93 G N 0.207 108.995 108.800 -0.019 0.000 3.079 93 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.157 93 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.157 93 G C 0.636 175.536 174.900 -0.001 0.000 1.447 93 G CA 0.494 45.589 45.100 -0.009 0.000 0.753 93 G HN 0.492 nan 8.290 nan 0.000 0.989 94 D N 0.673 121.070 120.400 -0.004 0.000 2.317 94 D HA 0.215 4.854 4.640 -0.000 0.000 0.211 94 D C 1.784 178.088 176.300 0.008 0.000 0.966 94 D CA 1.854 55.854 54.000 0.001 0.000 0.876 94 D CB -0.933 39.865 40.800 -0.003 0.000 0.927 94 D HN 0.484 nan 8.370 nan 0.000 0.519 95 D N -0.560 119.845 120.400 0.008 0.000 2.310 95 D HA 0.224 4.864 4.640 -0.000 0.000 0.212 95 D C 2.118 178.448 176.300 0.051 0.000 0.965 95 D CA 1.640 55.655 54.000 0.025 0.000 0.879 95 D CB -0.786 40.022 40.800 0.012 0.000 0.921 95 D HN 0.832 nan 8.370 nan 0.000 0.510 96 I N -0.160 120.433 120.570 0.037 0.000 2.876 96 I HA 0.338 4.508 4.170 -0.000 0.000 0.264 96 I C 3.047 179.184 176.117 0.033 0.000 1.204 96 I CA 1.464 62.791 61.300 0.044 0.000 1.485 96 I CB -1.317 36.702 38.000 0.032 0.000 1.103 96 I HN 0.630 nan 8.210 nan 0.000 0.446 97 I N 0.551 121.135 120.570 0.023 0.000 2.142 97 I HA 0.079 4.248 4.170 -0.000 0.000 0.240 97 I C 2.951 179.079 176.117 0.017 0.000 1.078 97 I CA 2.532 63.842 61.300 0.016 0.000 1.343 97 I CB -1.702 36.304 38.000 0.009 0.000 1.046 97 I HN 0.732 nan 8.210 nan 0.000 0.405 98 A N 0.206 123.040 122.820 0.023 0.000 1.852 98 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 98 A C 2.479 180.075 177.584 0.021 0.000 1.215 98 A CA 2.136 54.187 52.037 0.023 0.000 0.641 98 A CB -1.160 17.863 19.000 0.039 0.000 0.838 98 A HN 0.768 nan 8.150 nan 0.000 0.450 99 L N -0.756 120.493 121.223 0.043 0.000 1.978 99 L HA -0.290 4.050 4.340 -0.000 0.000 0.218 99 L C 2.920 179.789 176.870 -0.001 0.000 1.075 99 L CA 2.638 57.492 54.840 0.024 0.000 0.767 99 L CB -1.209 40.902 42.059 0.086 0.000 0.890 99 L HN 0.508 nan 8.230 nan 0.000 0.434 100 A N -0.052 122.776 122.820 0.014 0.000 1.884 100 A HA -0.350 3.970 4.320 -0.000 0.000 0.219 100 A C 2.571 180.154 177.584 -0.001 0.000 1.197 100 A CA 3.480 55.522 52.037 0.007 0.000 0.637 100 A CB -1.065 17.942 19.000 0.012 0.000 0.827 100 A HN 0.531 nan 8.150 nan 0.000 0.450 101 K N -0.309 120.091 120.400 -0.001 0.000 1.985 101 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 101 K C 1.818 178.411 176.600 -0.012 0.000 1.047 101 K CA 1.823 58.107 56.287 -0.005 0.000 0.932 101 K CB -1.087 31.412 32.500 -0.002 0.000 0.716 101 K HN 0.743 nan 8.250 nan 0.000 0.439 102 E N 0.352 120.541 120.200 -0.019 0.000 2.068 102 E HA -0.202 4.148 4.350 -0.000 0.000 0.207 102 E C 2.031 178.609 176.600 -0.037 0.000 1.032 102 E CA 1.614 57.994 56.400 -0.033 0.000 0.839 102 E CB -0.377 29.288 29.700 -0.059 0.000 0.758 102 E HN 0.450 nan 8.360 nan 0.000 0.457 103 L N 1.035 122.233 121.223 -0.041 0.000 2.549 103 L HA -0.083 4.257 4.340 -0.000 0.000 0.229 103 L C 0.895 177.754 176.870 -0.017 0.000 1.158 103 L CA 0.272 55.091 54.840 -0.034 0.000 0.842 103 L CB -0.438 41.602 42.059 -0.033 0.000 0.952 103 L HN 0.153 nan 8.230 nan 0.000 0.452 114 E N 0.939 121.144 120.200 0.009 0.000 2.433 114 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 114 E C -1.171 175.437 176.600 0.013 0.000 0.976 114 E CA -0.828 55.579 56.400 0.011 0.000 0.793 114 E CB 1.731 31.439 29.700 0.012 0.000 1.311 114 E HN 0.556 nan 8.360 nan 0.000 0.460 115 E N 0.615 120.825 120.200 0.016 0.000 2.318 115 E HA 0.303 4.653 4.350 -0.000 0.000 0.265 115 E C -0.804 175.809 176.600 0.022 0.000 1.069 115 E CA -0.643 55.767 56.400 0.018 0.000 0.893 115 E CB 0.691 30.402 29.700 0.018 0.000 1.076 115 E HN 0.169 nan 8.360 nan 0.000 0.414 116 L N 2.374 123.610 121.223 0.023 0.000 2.281 116 L HA 0.316 4.656 4.340 -0.000 0.000 0.285 116 L C -0.994 175.896 176.870 0.034 0.000 1.074 116 L CA -0.118 54.739 54.840 0.028 0.000 0.817 116 L CB 0.452 42.528 42.059 0.028 0.000 1.168 116 L HN 0.483 nan 8.230 nan 0.000 0.434 117 D N 4.403 124.828 120.400 0.042 0.000 2.505 117 D HA 0.288 4.928 4.640 -0.000 0.000 0.249 117 D C -0.413 175.923 176.300 0.060 0.000 1.082 117 D CA -0.323 53.706 54.000 0.048 0.000 0.839 117 D CB 1.201 42.031 40.800 0.049 0.000 1.317 117 D HN 0.569 nan 8.370 nan 0.000 0.497 118 L N 2.326 123.586 121.223 0.061 0.000 2.928 118 L HA 0.308 4.648 4.340 -0.000 0.000 0.246 118 L C 0.162 177.077 176.870 0.076 0.000 1.239 118 L CA -0.555 54.329 54.840 0.073 0.000 1.035 118 L CB -0.364 41.735 42.059 0.066 0.000 1.360 118 L HN 0.292 nan 8.230 nan 0.000 0.529 119 N N 0.449 119.195 118.700 0.077 0.000 2.520 119 N HA 0.205 4.945 4.740 -0.000 0.000 0.273 119 N C 1.251 176.827 175.510 0.109 0.000 1.155 119 N CA -0.040 53.057 53.050 0.078 0.000 0.967 119 N CB 1.762 40.292 38.487 0.072 0.000 1.092 119 N HN 0.096 nan 8.380 nan 0.000 0.457 120 I N 1.220 121.857 120.570 0.112 0.000 2.226 120 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 120 I C 0.466 176.717 176.117 0.223 0.000 1.100 120 I CA 1.162 62.569 61.300 0.178 0.000 1.374 120 I CB 0.061 38.154 38.000 0.154 0.000 1.057 120 I HN 0.398 nan 8.210 nan 0.000 0.413 121 I N 0.148 120.784 120.570 0.111 0.000 2.378 121 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 121 I C 1.183 177.347 176.117 0.078 0.000 0.992 121 I CA 0.152 61.482 61.300 0.050 0.000 1.154 121 I CB 1.621 39.585 38.000 -0.060 0.000 1.315 121 I HN -0.048 nan 8.210 nan 0.000 0.448 122 E N 4.433 124.703 120.200 0.117 0.000 2.122 122 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 122 E C -0.810 175.935 176.600 0.242 0.000 0.977 122 E CA 0.691 57.187 56.400 0.161 0.000 0.820 122 E CB 0.507 30.312 29.700 0.176 0.000 0.770 122 E HN 0.592 nan 8.360 nan 0.000 0.462 123 W N -0.286 121.008 121.300 -0.010 0.000 3.363 123 W HA 0.499 5.159 4.660 -0.000 0.000 0.306 123 W C -1.864 174.635 176.519 -0.034 0.000 1.253 123 W CA -0.663 56.675 57.345 -0.011 0.000 1.195 123 W CB 0.783 30.246 29.460 0.004 0.000 1.366 123 W HN -0.167 nan 8.180 nan 0.000 0.551 124 I N 4.157 124.078 120.570 -1.082 0.000 2.753 124 I HA 0.728 4.898 4.170 -0.000 0.000 0.291 124 I C -1.682 173.811 176.117 -1.039 0.000 1.425 124 I CA -0.554 60.182 61.300 -0.940 0.000 1.039 124 I CB 1.670 39.411 38.000 -0.432 0.000 1.349 124 I HN 0.789 nan 8.210 nan 0.000 0.430 125 A N 5.505 127.832 122.820 -0.821 0.000 2.491 125 A HA 0.494 4.814 4.320 -0.000 0.000 0.293 125 A C -2.008 175.415 177.584 -0.270 0.000 1.047 125 A CA -0.354 51.396 52.037 -0.479 0.000 0.735 125 A CB 0.820 19.550 19.000 -0.450 0.000 1.281 125 A HN 0.716 nan 8.150 nan 0.000 0.398 126 Y N 1.768 121.919 120.300 -0.247 0.000 2.299 126 Y HA 0.499 5.049 4.550 -0.000 0.000 0.335 126 Y C 0.520 176.261 175.900 -0.265 0.000 1.287 126 Y CA 0.701 58.662 58.100 -0.231 0.000 1.424 126 Y CB 1.226 39.590 38.460 -0.160 0.000 1.326 126 Y HN 0.560 nan 8.280 nan 0.000 0.567 127 S N 6.169 121.405 115.700 -0.775 0.000 2.667 127 S HA 0.229 4.699 4.470 -0.000 0.000 0.304 127 S C -2.203 172.250 174.600 -0.245 0.000 1.135 127 S CA -1.069 56.826 58.200 -0.509 0.000 1.125 127 S CB 1.335 64.010 63.200 -0.875 0.000 0.996 127 S HN 0.562 nan 8.310 nan 0.000 0.474 128 P HA -0.082 nan 4.420 nan 0.000 0.218 128 P C 0.628 177.985 177.300 0.095 0.000 1.148 128 P CA 0.966 64.178 63.100 0.187 0.000 0.822 128 P CB 0.202 31.953 31.700 0.084 0.000 0.784 129 D N -1.290 119.116 120.400 0.010 0.000 2.340 129 D HA 0.004 4.644 4.640 -0.000 0.000 0.217 129 D C 0.935 177.238 176.300 0.004 0.000 1.081 129 D CA 0.410 54.412 54.000 0.004 0.000 0.842 129 D CB 0.309 41.108 40.800 -0.000 0.000 0.934 129 D HN 0.120 nan 8.370 nan 0.000 0.511 130 E N -0.772 119.411 120.200 -0.027 0.000 2.562 130 E HA 0.163 4.513 4.350 -0.000 0.000 0.214 130 E C 1.196 177.873 176.600 0.129 0.000 0.979 130 E CA -0.000 56.424 56.400 0.040 0.000 1.002 130 E CB 1.107 30.833 29.700 0.044 0.000 1.048 130 E HN 0.204 nan 8.360 nan 0.000 0.488 131 G N 1.921 110.766 108.800 0.074 0.000 2.153 131 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 131 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 131 G C -0.029 174.993 174.900 0.202 0.000 0.994 131 G CA 1.314 46.585 45.100 0.285 0.000 0.698 131 G HN 0.357 nan 8.290 nan 0.000 0.521 132 Y N -3.130 116.993 120.300 -0.296 0.000 2.705 132 Y HA 0.826 5.376 4.550 -0.000 0.000 0.332 132 Y C -1.112 174.435 175.900 -0.587 0.000 1.221 132 Y CA -2.151 55.768 58.100 -0.301 0.000 1.059 132 Y CB 0.991 39.371 38.460 -0.133 0.000 1.298 132 Y HN 0.628 nan 8.280 nan 0.000 0.459 133 L N 1.380 122.526 121.223 -0.128 0.000 2.370 133 L HA 0.872 5.212 4.340 -0.000 0.000 0.266 133 L C -1.113 175.813 176.870 0.093 0.000 1.002 133 L CA -0.260 54.490 54.840 -0.150 0.000 0.818 133 L CB 2.474 44.535 42.059 0.004 0.000 1.325 133 L HN 0.829 nan 8.230 nan 0.000 0.418 134 S N 4.297 119.987 115.700 -0.017 0.000 2.600 134 S HA 0.888 5.358 4.470 -0.000 0.000 0.300 134 S C -1.240 173.293 174.600 -0.113 0.000 1.087 134 S CA -0.646 57.601 58.200 0.079 0.000 0.965 134 S CB 1.842 65.194 63.200 0.254 0.000 1.089 134 S HN 0.809 nan 8.310 nan 0.000 0.496 135 L N 0.766 122.027 121.223 0.064 0.000 2.556 135 L HA 0.656 4.996 4.340 -0.000 0.000 0.257 135 L C -2.121 174.850 176.870 0.168 0.000 0.955 135 L CA -0.477 54.342 54.840 -0.035 0.000 0.850 135 L CB 1.765 43.712 42.059 -0.188 0.000 1.398 135 L HN 0.512 nan 8.230 nan 0.000 0.412 136 K N 3.608 124.050 120.400 0.070 0.000 2.581 136 K HA 0.423 4.743 4.320 -0.000 0.000 0.249 136 K C -1.557 175.055 176.600 0.020 0.000 0.966 136 K CA -0.382 56.015 56.287 0.183 0.000 0.811 136 K CB 1.655 34.363 32.500 0.347 0.000 1.223 136 K HN 0.498 nan 8.250 nan 0.000 0.438 137 F N 1.092 121.172 119.950 0.217 0.000 2.380 137 F HA 0.140 4.667 4.527 -0.000 0.000 0.325 137 F C 1.664 177.538 175.800 0.123 0.000 1.136 137 F CA -0.026 58.051 58.000 0.127 0.000 1.171 137 F CB 0.918 39.977 39.000 0.098 0.000 1.230 137 F HN 0.414 nan 8.300 nan 0.000 0.554 138 T N -1.020 113.729 114.554 0.324 0.000 2.913 138 T HA 0.307 4.657 4.350 -0.000 0.000 0.287 138 T C 1.152 175.952 174.700 0.168 0.000 1.008 138 T CA -0.781 61.440 62.100 0.201 0.000 1.067 138 T CB 1.277 70.238 68.868 0.156 0.000 0.996 138 T HN 0.605 nan 8.240 nan 0.000 0.513 139 R N 0.507 121.075 120.500 0.113 0.000 2.103 139 R HA -0.118 4.221 4.340 -0.000 0.000 0.242 139 R C 2.630 178.952 176.300 0.037 0.000 1.142 139 R CA 2.118 58.259 56.100 0.069 0.000 0.960 139 R CB -1.188 29.140 30.300 0.048 0.000 0.858 139 R HN 0.825 nan 8.270 nan 0.000 0.439 140 T N 1.450 116.033 114.554 0.049 0.000 2.620 140 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 140 T C 1.779 176.484 174.700 0.009 0.000 1.044 140 T CA 1.768 63.886 62.100 0.032 0.000 1.161 140 T CB -0.334 68.579 68.868 0.074 0.000 0.862 140 T HN 0.216 nan 8.240 nan 0.000 0.438 141 I N 1.061 121.677 120.570 0.077 0.000 2.454 141 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 141 I C 2.336 178.430 176.117 -0.038 0.000 1.156 141 I CA 1.331 62.686 61.300 0.092 0.000 1.433 141 I CB -0.287 37.757 38.000 0.074 0.000 1.082 141 I HN 0.278 nan 8.210 nan 0.000 0.432 142 E N 0.796 120.963 120.200 -0.055 0.000 2.065 142 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 142 E C -0.669 175.864 176.600 -0.112 0.000 1.016 142 E CA 1.867 58.227 56.400 -0.066 0.000 0.818 142 E CB -1.325 28.368 29.700 -0.011 0.000 0.749 142 E HN 0.458 nan 8.360 nan 0.000 0.453 143 P HA -0.153 nan 4.420 nan 0.000 0.234 143 P C 0.037 177.167 177.300 -0.284 0.000 1.162 143 P CA 1.255 64.182 63.100 -0.288 0.000 0.759 143 P CB -0.242 31.172 31.700 -0.476 0.000 0.813 144 Y N -1.440 118.866 120.300 0.010 0.000 2.458 144 Y HA 0.277 4.827 4.550 -0.000 0.000 0.256 144 Y C 0.720 176.640 175.900 0.032 0.000 1.159 144 Y CA -0.505 57.616 58.100 0.035 0.000 1.261 144 Y CB 0.278 38.745 38.460 0.012 0.000 1.119 144 Y HN -0.156 nan 8.280 nan 0.000 0.524 145 I N -1.295 119.325 120.570 0.082 0.000 2.914 145 I HA 0.246 4.416 4.170 -0.000 0.000 0.303 145 I C -0.348 175.778 176.117 0.016 0.000 1.553 145 I CA -0.089 61.235 61.300 0.039 0.000 0.799 145 I CB 0.758 38.733 38.000 -0.042 0.000 2.056 145 I HN -0.193 nan 8.210 nan 0.000 0.613 146 S N 0.402 116.118 115.700 0.027 0.000 2.630 146 S HA 0.232 4.702 4.470 -0.000 0.000 0.173 146 S C 0.003 174.612 174.600 0.015 0.000 1.048 146 S CA -0.477 57.731 58.200 0.013 0.000 1.172 146 S CB 0.587 63.792 63.200 0.010 0.000 1.638 146 S HN 0.238 nan 8.310 nan 0.000 0.429 147 S N 3.247 118.942 115.700 -0.009 0.000 2.457 147 S HA 0.311 4.781 4.470 -0.000 0.000 0.216 147 S C 0.223 174.823 174.600 -0.000 0.000 1.392 147 S CA -0.800 57.419 58.200 0.032 0.000 1.102 147 S CB -0.339 62.839 63.200 -0.037 0.000 1.114 147 S HN 0.579 nan 8.310 nan 0.000 0.484 148 L N 1.041 122.314 121.223 0.084 0.000 2.776 148 L HA 0.036 4.376 4.340 -0.000 0.000 0.283 148 L C 1.126 178.051 176.870 0.093 0.000 1.194 148 L CA 0.571 55.452 54.840 0.069 0.000 0.947 148 L CB -0.848 41.259 42.059 0.079 0.000 1.255 148 L HN 0.518 nan 8.230 nan 0.000 0.481 149 I N 1.760 122.313 120.570 -0.028 0.000 2.623 149 I HA -0.141 4.028 4.170 -0.000 0.000 0.261 149 I C 1.551 177.693 176.117 0.042 0.000 1.204 149 I CA 1.442 62.672 61.300 -0.118 0.000 1.444 149 I CB -0.167 37.765 38.000 -0.112 0.000 1.094 149 I HN 0.970 nan 8.210 nan 0.000 0.451 150 G N -0.337 108.558 108.800 0.158 0.000 2.644 150 G HA2 0.376 4.336 3.960 -0.000 0.000 0.307 150 G HA3 0.376 4.336 3.960 -0.000 0.000 0.307 150 G C -1.024 174.028 174.900 0.254 0.000 1.250 150 G CA -0.571 44.660 45.100 0.219 0.000 0.996 150 G HN -0.102 nan 8.290 nan 0.000 0.489 151 K N 0.374 120.844 120.400 0.117 0.000 2.379 151 K HA 0.155 4.475 4.320 -0.000 0.000 0.284 151 K C 1.603 178.284 176.600 0.135 0.000 1.044 151 K CA -0.179 56.156 56.287 0.080 0.000 0.974 151 K CB 1.069 33.568 32.500 -0.002 0.000 0.962 151 K HN 0.490 nan 8.250 nan 0.000 0.474 152 K N 2.877 123.377 120.400 0.166 0.000 2.169 152 K HA -0.341 3.979 4.320 -0.000 0.000 0.213 152 K C 0.818 177.501 176.600 0.140 0.000 1.050 152 K CA 2.385 58.790 56.287 0.197 0.000 0.935 152 K CB -0.154 32.382 32.500 0.060 0.000 0.722 152 K HN 0.840 nan 8.250 nan 0.000 0.468 153 N N 0.298 118.991 118.700 -0.013 0.000 2.461 153 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 153 N C 0.415 175.800 175.510 -0.208 0.000 1.134 153 N CA 0.627 53.625 53.050 -0.087 0.000 0.878 153 N CB 0.188 38.629 38.487 -0.077 0.000 0.972 153 N HN 0.166 nan 8.380 nan 0.000 0.456 154 K N -0.103 120.043 120.400 -0.422 0.000 2.487 154 K HA 0.112 4.432 4.320 -0.000 0.000 0.192 154 K C -0.353 175.794 176.600 -0.755 0.000 1.027 154 K CA 0.217 56.101 56.287 -0.672 0.000 1.054 154 K CB -0.045 31.881 32.500 -0.956 0.000 0.824 154 K HN 0.269 nan 8.250 nan 0.000 0.510 155 F N 0.051 119.945 119.950 -0.093 0.000 2.579 155 F HA 0.300 4.827 4.527 -0.000 0.000 0.324 155 F C 0.331 176.005 175.800 -0.211 0.000 1.058 155 F CA -1.103 56.816 58.000 -0.135 0.000 0.944 155 F CB 1.879 40.813 39.000 -0.111 0.000 1.245 155 F HN -0.390 nan 8.300 nan 0.000 0.477 156 T N 0.661 115.135 114.554 -0.133 0.000 2.792 156 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 156 T C -0.563 173.943 174.700 -0.323 0.000 0.990 156 T CA -0.649 61.279 62.100 -0.287 0.000 0.960 156 T CB 1.452 70.064 68.868 -0.427 0.000 0.939 156 T HN 0.482 nan 8.240 nan 0.000 0.439 157 T N 4.497 118.946 114.554 -0.175 0.000 2.823 157 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 157 T C -0.365 174.273 174.700 -0.103 0.000 0.998 157 T CA -0.907 61.120 62.100 -0.122 0.000 0.994 157 T CB 1.268 70.102 68.868 -0.056 0.000 0.960 157 T HN 0.694 nan 8.240 nan 0.000 0.448 158 Q N 1.394 121.146 119.800 -0.079 0.000 2.553 158 Q HA 0.682 5.022 4.340 -0.000 0.000 0.293 158 Q C -1.634 174.380 176.000 0.022 0.000 1.038 158 Q CA -1.279 54.497 55.803 -0.044 0.000 0.777 158 Q CB 1.295 29.969 28.738 -0.107 0.000 1.487 158 Q HN 0.263 nan 8.270 nan 0.000 0.426 159 L N 2.173 123.464 121.223 0.114 0.000 2.260 159 L HA 0.105 4.445 4.340 -0.000 0.000 0.289 159 L C 0.986 177.848 176.870 -0.015 0.000 1.057 159 L CA -0.056 54.814 54.840 0.050 0.000 0.811 159 L CB 0.998 43.092 42.059 0.058 0.000 1.184 159 L HN 0.792 nan 8.230 nan 0.000 0.429 160 L N 2.499 123.702 121.223 -0.035 0.000 2.013 160 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 160 L C 1.951 178.786 176.870 -0.057 0.000 1.073 160 L CA 2.452 57.258 54.840 -0.056 0.000 0.753 160 L CB -0.207 41.849 42.059 -0.005 0.000 0.890 160 L HN 0.882 nan 8.230 nan 0.000 0.432 161 T N -0.652 113.876 114.554 -0.045 0.000 2.867 161 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 161 T C 1.886 176.528 174.700 -0.097 0.000 1.057 161 T CA 1.351 63.421 62.100 -0.050 0.000 1.136 161 T CB -0.088 68.757 68.868 -0.037 0.000 0.874 161 T HN 0.558 nan 8.240 nan 0.000 0.466 162 A N 0.714 123.442 122.820 -0.152 0.000 1.877 162 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 162 A C 2.692 180.075 177.584 -0.335 0.000 1.186 162 A CA 2.176 54.029 52.037 -0.307 0.000 0.620 162 A CB -1.112 17.595 19.000 -0.489 0.000 0.822 162 A HN 0.550 nan 8.150 nan 0.000 0.443 163 S N -0.049 115.500 115.700 -0.253 0.000 2.387 163 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 163 S C 1.733 176.328 174.600 -0.008 0.000 1.035 163 S CA 1.648 59.734 58.200 -0.190 0.000 1.014 163 S CB -0.451 62.433 63.200 -0.527 0.000 0.836 163 S HN 0.499 nan 8.310 nan 0.000 0.466 164 L N 0.146 121.365 121.223 -0.008 0.000 2.240 164 L HA 0.094 4.434 4.340 -0.000 0.000 0.211 164 L C 2.326 179.197 176.870 0.003 0.000 1.106 164 L CA 0.785 55.656 54.840 0.051 0.000 0.793 164 L CB -0.208 41.873 42.059 0.036 0.000 0.927 164 L HN 0.142 nan 8.230 nan 0.000 0.446 165 R N -0.501 119.969 120.500 -0.050 0.000 2.310 165 R HA 0.082 4.422 4.340 -0.000 0.000 0.202 165 R C 1.981 178.247 176.300 -0.058 0.000 0.933 165 R CA 0.140 56.206 56.100 -0.057 0.000 1.054 165 R CB 0.177 30.430 30.300 -0.078 0.000 0.985 165 R HN 0.323 nan 8.270 nan 0.000 0.489 166 L N -0.011 121.180 121.223 -0.053 0.000 2.095 166 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 166 L C 1.226 178.076 176.870 -0.034 0.000 1.080 166 L CA 1.222 56.029 54.840 -0.056 0.000 0.759 166 L CB -0.187 41.839 42.059 -0.056 0.000 0.914 166 L HN 0.372 nan 8.230 nan 0.000 0.439 167 S N -1.257 114.428 115.700 -0.024 0.000 3.476 167 S HA -0.213 4.257 4.470 -0.000 0.000 0.309 167 S C 0.144 174.719 174.600 -0.043 0.000 1.222 167 S CA 0.762 58.942 58.200 -0.033 0.000 0.922 167 S CB -2.000 61.181 63.200 -0.031 0.000 1.023 167 S HN 0.507 nan 8.310 nan 0.000 0.591 168 S N -0.929 114.744 115.700 -0.045 0.000 2.603 168 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 168 S C 0.345 174.886 174.600 -0.097 0.000 1.168 168 S CA 0.178 58.334 58.200 -0.074 0.000 0.963 168 S CB 1.868 65.043 63.200 -0.041 0.000 1.078 168 S HN 0.304 nan 8.310 nan 0.000 0.477 169 Q N 3.065 122.737 119.800 -0.212 0.000 2.112 169 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 169 Q C 1.011 176.928 176.000 -0.138 0.000 0.987 169 Q CA 2.472 58.128 55.803 -0.244 0.000 0.858 169 Q CB -0.480 27.995 28.738 -0.438 0.000 0.905 169 Q HN 0.924 nan 8.270 nan 0.000 0.420 170 Y N -1.176 119.115 120.300 -0.015 0.000 2.130 170 Y HA -0.164 4.386 4.550 -0.000 0.000 0.287 170 Y C 2.623 178.513 175.900 -0.017 0.000 1.124 170 Y CA 0.568 58.657 58.100 -0.018 0.000 1.118 170 Y CB -0.491 37.943 38.460 -0.043 0.000 0.994 170 Y HN 0.002 nan 8.280 nan 0.000 0.497 171 S N 0.124 115.900 115.700 0.127 0.000 2.425 171 S HA -0.324 4.146 4.470 -0.000 0.000 0.256 171 S C 2.209 176.865 174.600 0.092 0.000 1.101 171 S CA 1.995 60.236 58.200 0.068 0.000 1.188 171 S CB -0.705 62.509 63.200 0.024 0.000 1.085 171 S HN 0.408 nan 8.310 nan 0.000 0.439 172 S N 0.782 116.536 115.700 0.090 0.000 2.343 172 S HA -0.089 4.381 4.470 -0.000 0.000 0.219 172 S C 2.258 176.952 174.600 0.158 0.000 1.033 172 S CA 1.358 59.646 58.200 0.147 0.000 1.014 172 S CB -0.545 62.733 63.200 0.130 0.000 0.915 172 S HN 0.522 nan 8.310 nan 0.000 0.435 173 S N 1.445 117.212 115.700 0.111 0.000 2.374 173 S HA -0.068 4.401 4.470 -0.000 0.000 0.227 173 S C 1.761 176.390 174.600 0.048 0.000 1.037 173 S CA 0.958 59.210 58.200 0.087 0.000 1.024 173 S CB -0.487 62.778 63.200 0.109 0.000 0.861 173 S HN 0.348 nan 8.310 nan 0.000 0.456 174 L N -0.182 121.072 121.223 0.052 0.000 2.017 174 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 174 L C 2.246 179.095 176.870 -0.035 0.000 1.073 174 L CA 1.776 56.605 54.840 -0.019 0.000 0.745 174 L CB -0.471 41.574 42.059 -0.023 0.000 0.894 174 L HN 0.437 nan 8.230 nan 0.000 0.432 175 Y N 0.541 120.792 120.300 -0.081 0.000 2.151 175 Y HA -0.408 4.142 4.550 -0.000 0.000 0.284 175 Y C 2.809 178.638 175.900 -0.118 0.000 1.166 175 Y CA 2.257 60.294 58.100 -0.105 0.000 1.163 175 Y CB -0.120 38.297 38.460 -0.072 0.000 0.974 175 Y HN 0.302 nan 8.280 nan 0.000 0.511 176 Q N 0.201 119.862 119.800 -0.232 0.000 2.050 176 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 176 Q C 2.397 178.215 176.000 -0.303 0.000 0.980 176 Q CA 1.810 57.441 55.803 -0.286 0.000 0.840 176 Q CB -0.325 28.387 28.738 -0.044 0.000 0.898 176 Q HN 0.669 nan 8.270 nan 0.000 0.424 177 L N 0.585 121.669 121.223 -0.232 0.000 2.012 177 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 177 L C 2.315 178.951 176.870 -0.390 0.000 1.073 177 L CA 1.461 56.138 54.840 -0.272 0.000 0.748 177 L CB -0.410 41.531 42.059 -0.197 0.000 0.891 177 L HN 0.442 nan 8.230 nan 0.000 0.431 178 I N -0.652 119.673 120.570 -0.410 0.000 2.163 178 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 178 I C 2.707 178.520 176.117 -0.506 0.000 1.085 178 I CA 1.224 62.176 61.300 -0.580 0.000 1.347 178 I CB -0.391 37.207 38.000 -0.671 0.000 1.044 178 I HN 0.275 nan 8.210 nan 0.000 0.408 179 R N 1.311 121.522 120.500 -0.481 0.000 2.073 179 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 179 R C 2.290 178.478 176.300 -0.188 0.000 1.134 179 R CA 1.443 57.344 56.100 -0.331 0.000 0.952 179 R CB -0.447 29.534 30.300 -0.531 0.000 0.850 179 R HN 0.172 nan 8.270 nan 0.000 0.433 180 K N -0.343 119.875 120.400 -0.303 0.000 2.089 180 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 180 K C 0.403 176.779 176.600 -0.373 0.000 1.048 180 K CA 1.556 57.630 56.287 -0.355 0.000 0.926 180 K CB -0.146 32.067 32.500 -0.478 0.000 0.714 180 K HN 0.415 nan 8.250 nan 0.000 0.448 181 H N -0.977 117.977 119.070 -0.193 0.000 2.704 181 H HA -0.017 4.539 4.556 -0.000 0.000 0.315 181 H C -0.876 174.614 175.328 0.270 0.000 1.117 181 H CA -0.089 55.915 56.048 -0.072 0.000 1.129 181 H CB -0.398 29.186 29.762 -0.297 0.000 1.439 181 H HN 0.136 nan 8.280 nan 0.000 0.528 182 Y N 2.182 122.570 120.300 0.146 0.000 2.931 182 Y HA 0.171 4.721 4.550 -0.000 0.000 0.330 182 Y C 1.092 177.044 175.900 0.087 0.000 1.115 182 Y CA -1.331 56.903 58.100 0.224 0.000 1.283 182 Y CB 0.172 38.754 38.460 0.203 0.000 1.215 182 Y HN 0.059 nan 8.280 nan 0.000 0.534 183 S N 1.729 117.393 115.700 -0.059 0.000 2.441 183 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 183 S C 1.610 176.055 174.600 -0.258 0.000 1.043 183 S CA 0.775 58.870 58.200 -0.174 0.000 0.948 183 S CB -0.165 62.992 63.200 -0.071 0.000 0.810 183 S HN 0.564 nan 8.310 nan 0.000 0.504 184 N N 1.243 119.836 118.700 -0.179 0.000 2.244 184 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 184 N C 1.362 176.797 175.510 -0.125 0.000 1.016 184 N CA 1.569 54.554 53.050 -0.108 0.000 0.866 184 N CB -0.840 37.633 38.487 -0.024 0.000 0.980 184 N HN 0.809 nan 8.380 nan 0.000 0.430 185 F N -3.260 116.557 119.950 -0.223 0.000 2.825 185 F HA -0.212 4.315 4.527 -0.000 0.000 0.358 185 F C 0.755 176.606 175.800 0.084 0.000 0.639 185 F CA 1.651 59.597 58.000 -0.090 0.000 1.153 185 F CB -2.440 36.483 39.000 -0.129 0.000 1.610 185 F HN 0.603 nan 8.300 nan 0.000 0.305 186 K N -0.819 119.635 120.400 0.090 0.000 2.349 186 K HA 1.044 5.364 4.320 -0.000 0.000 0.243 186 K C 1.276 177.931 176.600 0.091 0.000 1.058 186 K CA 0.953 57.288 56.287 0.079 0.000 0.871 186 K CB -0.020 32.504 32.500 0.039 0.000 1.337 186 K HN 2.047 nan 8.250 nan 0.000 0.469 187 K N 0.179 120.612 120.400 0.055 0.000 2.200 187 K HA -0.061 4.259 4.320 -0.000 0.000 0.232 187 K C 1.609 178.222 176.600 0.021 0.000 0.841 187 K CA 3.102 59.411 56.287 0.036 0.000 1.002 187 K CB -1.948 30.569 32.500 0.029 0.000 0.576 187 K HN 1.728 nan 8.250 nan 0.000 0.748 188 K N 2.514 122.926 120.400 0.019 0.000 2.273 188 K HA 0.344 4.664 4.320 -0.000 0.000 0.287 188 K C -0.225 176.352 176.600 -0.038 0.000 1.089 188 K CA -0.177 56.109 56.287 -0.002 0.000 0.909 188 K CB -0.489 32.041 32.500 0.049 0.000 1.123 188 K HN 0.612 nan 8.250 nan 0.000 0.473 189 N N 1.130 119.668 118.700 -0.270 0.000 2.443 189 N HA 0.742 5.482 4.740 -0.000 0.000 0.293 189 N C -0.855 174.443 175.510 -0.355 0.000 1.159 189 N CA -0.414 52.389 53.050 -0.411 0.000 0.904 189 N CB 1.487 39.564 38.487 -0.683 0.000 1.214 189 N HN 0.750 nan 8.380 nan 0.000 0.513 190 Y N -0.832 119.415 120.300 -0.087 0.000 2.677 190 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 190 Y C -1.871 174.237 175.900 0.347 0.000 1.196 190 Y CA -1.365 56.828 58.100 0.154 0.000 1.059 190 Y CB 0.852 39.343 38.460 0.052 0.000 1.315 190 Y HN 0.477 nan 8.280 nan 0.000 0.455 191 F N 2.027 122.167 119.950 0.317 0.000 2.678 191 F HA 0.761 5.288 4.527 -0.000 0.000 0.308 191 F C -1.658 174.243 175.800 0.167 0.000 1.118 191 F CA -1.798 56.232 58.000 0.051 0.000 0.959 191 F CB 1.429 40.188 39.000 -0.401 0.000 1.305 191 F HN 0.679 nan 8.300 nan 0.000 0.443 192 I N 2.520 123.163 120.570 0.122 0.000 2.392 192 I HA 0.800 4.970 4.170 -0.000 0.000 0.295 192 I C -1.282 174.919 176.117 0.141 0.000 0.985 192 I CA -0.745 60.557 61.300 0.003 0.000 1.221 192 I CB 1.557 39.435 38.000 -0.203 0.000 1.366 192 I HN 0.922 nan 8.210 nan 0.000 0.467 193 I N 4.416 125.081 120.570 0.157 0.000 2.841 193 I HA 0.329 4.499 4.170 -0.000 0.000 0.298 193 I C -0.185 176.045 176.117 0.187 0.000 1.304 193 I CA -0.285 61.152 61.300 0.228 0.000 1.019 193 I CB 2.430 40.655 38.000 0.375 0.000 1.282 193 I HN 0.889 nan 8.210 nan 0.000 0.432 194 S N 5.203 120.991 115.700 0.146 0.000 2.565 194 S HA 0.156 4.626 4.470 -0.000 0.000 0.274 194 S C 1.133 175.801 174.600 0.113 0.000 1.309 194 S CA -0.048 58.217 58.200 0.107 0.000 1.043 194 S CB 1.786 65.026 63.200 0.066 0.000 0.939 194 S HN 0.762 nan 8.310 nan 0.000 0.504 195 V N 2.084 122.058 119.914 0.101 0.000 2.277 195 V HA -0.262 3.858 4.120 -0.000 0.000 0.253 195 V C 1.789 177.849 176.094 -0.055 0.000 1.067 195 V CA 2.723 65.082 62.300 0.098 0.000 1.047 195 V CB -0.888 30.988 31.823 0.088 0.000 0.649 195 V HN 1.002 nan 8.190 nan 0.000 0.447 196 D N -0.847 119.476 120.400 -0.129 0.000 2.123 196 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 196 D C 2.128 178.349 176.300 -0.132 0.000 0.976 196 D CA 1.522 55.347 54.000 -0.292 0.000 0.831 196 D CB -0.126 40.490 40.800 -0.307 0.000 0.974 196 D HN 0.622 nan 8.370 nan 0.000 0.469 197 E N 1.442 121.636 120.200 -0.010 0.000 2.130 197 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 197 E C 2.166 178.824 176.600 0.097 0.000 0.998 197 E CA 0.567 57.002 56.400 0.058 0.000 0.806 197 E CB -0.510 29.240 29.700 0.083 0.000 0.738 197 E HN 0.249 nan 8.360 nan 0.000 0.459 198 L N 0.116 121.404 121.223 0.109 0.000 1.994 198 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 198 L C 2.264 179.214 176.870 0.132 0.000 1.071 198 L CA 1.684 56.616 54.840 0.154 0.000 0.745 198 L CB -0.242 41.959 42.059 0.236 0.000 0.892 198 L HN 0.146 nan 8.230 nan 0.000 0.431 199 K N -0.282 120.128 120.400 0.017 0.000 2.103 199 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 199 K C 1.852 178.604 176.600 0.253 0.000 1.048 199 K CA 1.730 58.024 56.287 0.011 0.000 0.930 199 K CB -0.089 32.226 32.500 -0.309 0.000 0.716 199 K HN 0.451 nan 8.250 nan 0.000 0.444 200 E N 0.603 120.948 120.200 0.242 0.000 2.047 200 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 200 E C 1.980 178.823 176.600 0.405 0.000 0.987 200 E CA 0.838 57.478 56.400 0.400 0.000 0.799 200 E CB 0.130 29.960 29.700 0.216 0.000 0.752 200 E HN 0.205 nan 8.360 nan 0.000 0.449 201 E N 0.462 120.816 120.200 0.257 0.000 2.118 201 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 201 E C 2.011 178.735 176.600 0.207 0.000 0.992 201 E CA 0.867 57.398 56.400 0.219 0.000 0.804 201 E CB -0.013 29.770 29.700 0.138 0.000 0.741 201 E HN 0.346 nan 8.360 nan 0.000 0.458 202 L N 0.644 121.994 121.223 0.213 0.000 2.558 202 L HA 0.012 4.352 4.340 -0.000 0.000 0.225 202 L C 0.255 177.257 176.870 0.220 0.000 1.128 202 L CA -0.149 54.819 54.840 0.214 0.000 0.868 202 L CB 0.069 42.248 42.059 0.201 0.000 1.006 202 L HN 0.037 nan 8.230 nan 0.000 0.454 203 I N 0.031 120.694 120.570 0.155 0.000 6.379 203 I HA -0.249 3.921 4.170 -0.000 0.000 0.126 203 I C 0.852 176.907 176.117 -0.104 0.000 1.821 203 I CA 0.820 61.984 61.300 -0.227 0.000 2.063 203 I CB -2.641 35.165 38.000 -0.324 0.000 3.472 203 I HN 0.248 nan 8.210 nan 0.000 0.177 204 A N 2.452 125.383 122.820 0.185 0.000 3.118 204 A HA 0.521 4.841 4.320 -0.000 0.000 0.256 204 A C 0.126 177.921 177.584 0.352 0.000 1.667 204 A CA 0.030 52.230 52.037 0.271 0.000 1.338 204 A CB -0.494 18.628 19.000 0.203 0.000 1.127 204 A HN 0.752 nan 8.150 nan 0.000 0.634 205 Y N -2.745 117.679 120.300 0.207 0.000 2.741 205 Y HA 0.767 5.317 4.550 -0.000 0.000 0.339 205 Y C -0.567 175.276 175.900 -0.095 0.000 1.226 205 Y CA -0.571 57.589 58.100 0.100 0.000 1.072 205 Y CB 0.602 39.154 38.460 0.152 0.000 1.331 205 Y HN 0.164 nan 8.280 nan 0.000 0.453 206 T N 0.504 115.113 114.554 0.092 0.000 2.738 206 T HA 0.769 5.119 4.350 -0.000 0.000 0.292 206 T C -1.488 173.063 174.700 -0.249 0.000 1.122 206 T CA -0.480 61.476 62.100 -0.240 0.000 1.016 206 T CB 1.058 69.783 68.868 -0.238 0.000 1.359 206 T HN 0.830 nan 8.240 nan 0.000 0.515 207 F N -0.103 119.901 119.950 0.089 0.000 3.043 207 F HA 0.909 5.436 4.527 -0.000 0.000 0.357 207 F C -0.845 174.962 175.800 0.010 0.000 1.302 207 F CA -0.876 57.135 58.000 0.019 0.000 1.069 207 F CB 0.747 39.756 39.000 0.014 0.000 1.539 207 F HN 0.571 nan 8.300 nan 0.000 0.505 208 D N -0.197 120.414 120.400 0.351 0.000 2.819 208 D HA 0.074 4.714 4.640 -0.000 0.000 0.116 208 D C -0.711 175.657 176.300 0.114 0.000 0.919 208 D CA -0.191 53.935 54.000 0.210 0.000 1.623 208 D CB -0.023 40.843 40.800 0.111 0.000 2.576 208 D HN 0.821 nan 8.370 nan 0.000 0.827 209 K N 1.923 122.375 120.400 0.086 0.000 3.274 209 K HA -0.291 4.029 4.320 -0.000 0.000 0.305 209 K C -0.141 176.471 176.600 0.019 0.000 1.225 209 K CA 2.354 58.663 56.287 0.037 0.000 0.904 209 K CB -1.585 30.935 32.500 0.034 0.000 1.227 209 K HN 0.390 nan 8.250 nan 0.000 0.453 210 D N -2.223 118.189 120.400 0.020 0.000 2.510 210 D HA 0.197 4.837 4.640 -0.000 0.000 0.234 210 D C 1.193 177.488 176.300 -0.007 0.000 1.178 210 D CA 0.654 54.659 54.000 0.007 0.000 0.816 210 D CB 0.477 41.285 40.800 0.014 0.000 1.143 210 D HN 0.528 nan 8.370 nan 0.000 0.526 211 G N 1.800 110.589 108.800 -0.018 0.000 3.662 211 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 211 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 211 G C 0.056 174.942 174.900 -0.024 0.000 1.815 211 G CA -0.028 45.044 45.100 -0.046 0.000 1.373 211 G HN 0.510 nan 8.290 nan 0.000 0.571 212 N N 2.486 121.179 118.700 -0.012 0.000 2.294 212 N HA 0.423 5.163 4.740 -0.000 0.000 0.248 212 N C 1.146 176.647 175.510 -0.014 0.000 1.300 212 N CA 0.252 53.288 53.050 -0.023 0.000 0.925 212 N CB 0.822 39.285 38.487 -0.040 0.000 1.188 212 N HN 0.899 nan 8.380 nan 0.000 0.512 213 I N -2.977 117.523 120.570 -0.117 0.000 2.948 213 I HA 0.067 4.237 4.170 -0.000 0.000 0.290 213 I C 0.049 175.979 176.117 -0.311 0.000 1.226 213 I CA 0.374 61.497 61.300 -0.296 0.000 1.413 213 I CB 0.077 37.700 38.000 -0.628 0.000 1.352 213 I HN 0.606 nan 8.210 nan 0.000 0.597 214 E N 4.061 124.054 120.200 -0.346 0.000 2.409 214 E HA 0.353 4.703 4.350 -0.000 0.000 0.259 214 E C -1.530 174.947 176.600 -0.205 0.000 0.932 214 E CA -0.535 55.725 56.400 -0.234 0.000 0.809 214 E CB 1.017 30.666 29.700 -0.086 0.000 1.341 214 E HN 0.556 nan 8.360 nan 0.000 0.405 215 Y N 2.114 122.444 120.300 0.049 0.000 2.397 215 Y HA 0.076 4.626 4.550 -0.000 0.000 0.335 215 Y C 1.623 177.529 175.900 0.010 0.000 1.213 215 Y CA 0.049 58.178 58.100 0.049 0.000 1.391 215 Y CB 0.982 39.450 38.460 0.012 0.000 1.293 215 Y HN 0.437 nan 8.280 nan 0.000 0.557 216 K N 1.280 121.815 120.400 0.225 0.000 2.242 216 K HA 0.038 4.358 4.320 -0.000 0.000 0.200 216 K C -0.844 175.646 176.600 -0.182 0.000 1.050 216 K CA 0.573 56.873 56.287 0.021 0.000 0.981 216 K CB 0.327 32.887 32.500 0.101 0.000 0.795 216 K HN 0.537 nan 8.250 nan 0.000 0.477 217 Y N 0.328 120.669 120.300 0.068 0.000 2.837 217 Y HA 0.237 4.787 4.550 -0.000 0.000 0.356 217 Y C -2.153 173.776 175.900 0.047 0.000 1.035 217 Y CA -2.577 55.580 58.100 0.095 0.000 1.165 217 Y CB 1.130 39.723 38.460 0.222 0.000 1.147 217 Y HN 0.036 nan 8.280 nan 0.000 0.628 218 P HA -0.154 nan 4.420 nan 0.000 0.216 218 P C -0.241 177.138 177.300 0.131 0.000 1.153 218 P CA 1.618 64.785 63.100 0.111 0.000 0.858 218 P CB 0.216 31.968 31.700 0.087 0.000 0.789 219 D N -1.325 119.171 120.400 0.159 0.000 2.280 219 D HA 0.048 4.688 4.640 -0.000 0.000 0.236 219 D C 0.707 177.159 176.300 0.254 0.000 1.082 219 D CA -0.960 53.150 54.000 0.184 0.000 0.834 219 D CB 0.288 41.174 40.800 0.144 0.000 1.100 219 D HN -0.002 nan 8.370 nan 0.000 0.486 220 F N 3.413 123.446 119.950 0.138 0.000 2.065 220 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 220 F C -0.936 174.991 175.800 0.210 0.000 1.112 220 F CA 1.328 59.450 58.000 0.203 0.000 1.212 220 F CB -1.042 38.049 39.000 0.153 0.000 0.975 220 F HN 0.296 nan 8.300 nan 0.000 0.476 221 P HA -0.167 nan 4.420 nan 0.000 0.219 221 P C 1.782 179.079 177.300 -0.006 0.000 1.146 221 P CA 1.723 64.896 63.100 0.121 0.000 0.808 221 P CB -0.131 31.669 31.700 0.166 0.000 0.779 222 I N -2.482 118.122 120.570 0.057 0.000 2.406 222 I HA -0.160 4.010 4.170 -0.000 0.000 0.249 222 I C 2.117 178.233 176.117 -0.002 0.000 1.122 222 I CA 0.858 62.198 61.300 0.066 0.000 1.431 222 I CB -0.338 37.756 38.000 0.156 0.000 1.087 222 I HN -0.123 nan 8.210 nan 0.000 0.424 223 F N 1.829 121.670 119.950 -0.181 0.000 2.102 223 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 223 F C 2.559 178.053 175.800 -0.511 0.000 1.105 223 F CA 1.763 59.543 58.000 -0.367 0.000 1.239 223 F CB -0.113 38.721 39.000 -0.277 0.000 0.991 223 F HN -0.179 nan 8.300 nan 0.000 0.474 224 K N 0.502 120.448 120.400 -0.757 0.000 2.063 224 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 224 K C 2.481 178.811 176.600 -0.450 0.000 1.048 224 K CA 1.742 57.596 56.287 -0.722 0.000 0.928 224 K CB -0.303 31.869 32.500 -0.548 0.000 0.713 224 K HN 0.301 nan 8.250 nan 0.000 0.442 225 R N 0.002 120.312 120.500 -0.317 0.000 2.075 225 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 225 R C 0.968 177.122 176.300 -0.243 0.000 1.114 225 R CA 1.834 57.815 56.100 -0.199 0.000 0.972 225 R CB 0.033 30.270 30.300 -0.105 0.000 0.869 225 R HN 0.161 nan 8.270 nan 0.000 0.437 226 D N -0.558 119.640 120.400 -0.336 0.000 2.305 226 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 226 D C 1.479 177.485 176.300 -0.489 0.000 0.974 226 D CA 0.548 54.347 54.000 -0.334 0.000 0.871 226 D CB 0.749 41.395 40.800 -0.256 0.000 0.947 226 D HN 0.090 nan 8.370 nan 0.000 0.516 227 V N -0.193 119.277 119.914 -0.739 0.000 3.001 227 V HA 0.066 4.186 4.120 -0.000 0.000 0.228 227 V C 2.381 178.108 176.094 -0.613 0.000 1.204 227 V CA 0.047 61.882 62.300 -0.775 0.000 1.247 227 V CB -0.198 30.906 31.823 -1.198 0.000 1.093 227 V HN 0.033 nan 8.190 nan 0.000 0.504 228 L N 0.942 121.682 121.223 -0.805 0.000 1.989 228 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 228 L C 2.502 179.199 176.870 -0.287 0.000 1.071 228 L CA 1.843 56.344 54.840 -0.564 0.000 0.749 228 L CB -0.823 40.818 42.059 -0.697 0.000 0.890 228 L HN 0.430 nan 8.230 nan 0.000 0.431 229 N N 0.280 118.857 118.700 -0.204 0.000 2.028 229 N HA -0.156 4.584 4.740 -0.000 0.000 0.194 229 N C 1.711 177.180 175.510 -0.069 0.000 1.050 229 N CA 1.105 54.113 53.050 -0.070 0.000 0.848 229 N CB -0.402 38.059 38.487 -0.045 0.000 1.038 229 N HN 0.202 nan 8.380 nan 0.000 0.423 230 K N 1.203 121.545 120.400 -0.096 0.000 2.052 230 K HA -0.174 4.146 4.320 -0.000 0.000 0.215 230 K C 2.022 178.598 176.600 -0.040 0.000 1.053 230 K CA 1.453 57.706 56.287 -0.058 0.000 0.934 230 K CB -0.592 31.872 32.500 -0.060 0.000 0.717 230 K HN 0.221 nan 8.250 nan 0.000 0.450 231 A N 1.655 124.436 122.820 -0.064 0.000 1.834 231 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 231 A C 2.331 179.909 177.584 -0.010 0.000 1.203 231 A CA 1.839 53.858 52.037 -0.031 0.000 0.621 231 A CB -0.875 18.086 19.000 -0.064 0.000 0.841 231 A HN 0.241 nan 8.150 nan 0.000 0.446 232 I N -0.110 120.453 120.570 -0.012 0.000 2.145 232 I HA -0.384 3.786 4.170 -0.000 0.000 0.244 232 I C 2.987 179.134 176.117 0.050 0.000 1.075 232 I CA 1.275 62.602 61.300 0.044 0.000 1.332 232 I CB -0.472 37.580 38.000 0.087 0.000 1.033 232 I HN 0.427 nan 8.210 nan 0.000 0.410 233 A N 0.568 123.406 122.820 0.030 0.000 1.881 233 A HA -0.375 3.945 4.320 -0.000 0.000 0.219 233 A C 2.306 179.903 177.584 0.022 0.000 1.215 233 A CA 2.637 54.690 52.037 0.026 0.000 0.648 233 A CB -0.956 18.049 19.000 0.009 0.000 0.832 233 A HN 0.605 nan 8.150 nan 0.000 0.455 234 E N -0.611 119.594 120.200 0.008 0.000 2.152 234 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 234 E C 1.864 178.457 176.600 -0.012 0.000 0.983 234 E CA 0.893 57.290 56.400 -0.005 0.000 0.818 234 E CB -0.243 29.451 29.700 -0.011 0.000 0.758 234 E HN 0.666 nan 8.360 nan 0.000 0.467 235 I N 1.000 121.572 120.570 0.003 0.000 2.090 235 I HA -0.298 3.872 4.170 -0.000 0.000 0.236 235 I C 2.460 178.581 176.117 0.007 0.000 1.064 235 I CA 1.466 62.763 61.300 -0.004 0.000 1.324 235 I CB -0.242 37.784 38.000 0.043 0.000 1.044 235 I HN 0.072 nan 8.210 nan 0.000 0.399 236 K N 0.510 120.942 120.400 0.053 0.000 2.107 236 K HA -0.299 4.021 4.320 -0.000 0.000 0.211 236 K C 2.159 178.783 176.600 0.040 0.000 1.049 236 K CA 1.743 58.075 56.287 0.075 0.000 0.927 236 K CB -0.210 32.357 32.500 0.112 0.000 0.714 236 K HN 0.215 nan 8.250 nan 0.000 0.452 237 K N 0.856 121.267 120.400 0.019 0.000 2.228 237 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 237 K C 0.848 177.437 176.600 -0.018 0.000 1.051 237 K CA 1.172 57.462 56.287 0.006 0.000 0.960 237 K CB 0.297 32.798 32.500 0.002 0.000 0.743 237 K HN 0.026 nan 8.250 nan 0.000 0.458 238 K N 0.439 120.813 120.400 -0.043 0.000 2.501 238 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 238 K C -0.359 176.171 176.600 -0.117 0.000 1.067 238 K CA -0.062 56.180 56.287 -0.074 0.000 1.060 238 K CB 1.589 34.037 32.500 -0.086 0.000 0.873 238 K HN 0.173 nan 8.250 nan 0.000 0.540 239 T N -2.928 111.564 114.554 -0.103 0.000 2.812 239 T HA 0.156 4.506 4.350 -0.000 0.000 0.294 239 T C 0.788 175.451 174.700 -0.062 0.000 1.159 239 T CA -0.861 61.155 62.100 -0.140 0.000 1.008 239 T CB 1.570 70.303 68.868 -0.225 0.000 1.289 239 T HN 0.064 nan 8.240 nan 0.000 0.514 240 E N 0.350 120.523 120.200 -0.046 0.000 2.204 240 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 240 E C 0.648 177.246 176.600 -0.003 0.000 0.990 240 E CA 0.564 56.954 56.400 -0.017 0.000 0.821 240 E CB -0.324 29.375 29.700 -0.001 0.000 0.750 240 E HN 0.515 nan 8.360 nan 0.000 0.477 241 I N 3.224 123.816 120.570 0.036 0.000 2.573 241 I HA -0.073 4.097 4.170 -0.000 0.000 0.295 241 I C 1.544 177.707 176.117 0.077 0.000 1.141 241 I CA 0.407 61.750 61.300 0.072 0.000 1.364 241 I CB -0.150 37.915 38.000 0.107 0.000 1.447 241 I HN 0.157 nan 8.210 nan 0.000 0.571 242 S N 7.509 123.222 115.700 0.022 0.000 2.345 242 S HA 0.026 4.496 4.470 -0.000 0.000 0.220 242 S C 0.644 175.345 174.600 0.167 0.000 1.031 242 S CA 0.790 58.955 58.200 -0.058 0.000 0.996 242 S CB 0.057 63.057 63.200 -0.333 0.000 0.882 242 S HN 0.460 nan 8.310 nan 0.000 0.445 243 F N 1.047 121.074 119.950 0.128 0.000 2.520 243 F HA 0.662 5.189 4.527 -0.000 0.000 0.322 243 F C -1.145 174.785 175.800 0.218 0.000 1.103 243 F CA -1.334 56.750 58.000 0.141 0.000 0.926 243 F CB 2.486 41.554 39.000 0.114 0.000 1.154 243 F HN -0.084 nan 8.300 nan 0.000 0.453 244 V N 1.765 121.919 119.914 0.401 0.000 2.569 244 V HA 0.841 4.961 4.120 -0.000 0.000 0.301 244 V C -0.255 176.041 176.094 0.336 0.000 1.044 244 V CA -0.628 61.906 62.300 0.390 0.000 0.874 244 V CB 1.321 33.346 31.823 0.335 0.000 1.002 244 V HN 0.952 nan 8.190 nan 0.000 0.424 245 G N 2.936 111.945 108.800 0.349 0.000 2.733 245 G HA2 0.954 4.913 3.960 -0.000 0.000 0.288 245 G HA3 0.954 4.913 3.960 -0.000 0.000 0.288 245 G C -1.563 173.523 174.900 0.309 0.000 1.373 245 G CA -0.723 44.547 45.100 0.283 0.000 0.895 245 G HN 1.085 nan 8.290 nan 0.000 0.479 246 F N -1.396 118.433 119.950 -0.202 0.000 2.678 246 F HA 0.851 5.378 4.527 -0.000 0.000 0.308 246 F C -0.492 175.132 175.800 -0.294 0.000 1.118 246 F CA -1.263 56.464 58.000 -0.456 0.000 0.959 246 F CB 1.483 39.782 39.000 -1.167 0.000 1.305 246 F HN 0.765 nan 8.300 nan 0.000 0.443 247 T N -0.793 113.581 114.554 -0.300 0.000 2.883 247 T HA 0.636 4.986 4.350 -0.000 0.000 0.301 247 T C -0.663 173.949 174.700 -0.147 0.000 1.158 247 T CA -0.705 61.229 62.100 -0.276 0.000 1.007 247 T CB 1.224 69.981 68.868 -0.186 0.000 1.186 247 T HN 1.510 nan 8.240 nan 0.000 0.499 248 V N 0.951 120.781 119.914 -0.140 0.000 2.485 248 V HA 0.183 4.303 4.120 -0.000 0.000 0.287 248 V C 1.393 177.458 176.094 -0.049 0.000 1.022 248 V CA 0.052 62.296 62.300 -0.093 0.000 1.067 248 V CB -0.124 31.619 31.823 -0.133 0.000 0.967 248 V HN 1.078 nan 8.190 nan 0.000 0.479 249 H N 4.520 123.544 119.070 -0.077 0.000 2.344 249 H HA 0.160 4.716 4.556 -0.000 0.000 0.307 249 H C 0.792 176.089 175.328 -0.051 0.000 1.057 249 H CA 1.232 57.245 56.048 -0.059 0.000 1.373 249 H CB 0.716 30.461 29.762 -0.027 0.000 1.421 249 H HN 0.937 nan 8.280 nan 0.000 0.532 250 E N 0.283 120.428 120.200 -0.092 0.000 2.277 250 E HA 0.261 4.611 4.350 -0.000 0.000 0.266 250 E C 0.302 176.849 176.600 -0.088 0.000 0.901 250 E CA -0.944 55.370 56.400 -0.143 0.000 0.782 250 E CB 2.402 32.087 29.700 -0.024 0.000 1.228 250 E HN -0.137 nan 8.360 nan 0.000 0.424 251 K N 0.881 121.224 120.400 -0.095 0.000 1.976 251 K HA -0.282 4.038 4.320 -0.000 0.000 0.233 251 K C 0.288 176.850 176.600 -0.064 0.000 1.012 251 K CA 2.371 58.613 56.287 -0.076 0.000 1.049 251 K CB -0.357 32.106 32.500 -0.061 0.000 0.722 251 K HN 0.836 nan 8.250 nan 0.000 0.465 252 E N -1.847 118.326 120.200 -0.045 0.000 2.833 252 E HA -0.165 4.185 4.350 -0.000 0.000 0.289 252 E C 0.457 177.035 176.600 -0.036 0.000 0.980 252 E CA 1.611 57.988 56.400 -0.038 0.000 0.897 252 E CB -1.648 28.023 29.700 -0.048 0.000 1.440 252 E HN 0.602 nan 8.360 nan 0.000 0.410 253 G N -0.826 107.954 108.800 -0.033 0.000 3.099 253 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.331 253 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.331 253 G C 1.047 175.927 174.900 -0.034 0.000 1.216 253 G CA 2.867 47.950 45.100 -0.029 0.000 0.977 253 G HN 1.300 nan 8.290 nan 0.000 0.600 254 R N 0.184 120.665 120.500 -0.031 0.000 2.140 254 R HA 0.539 4.879 4.340 -0.000 0.000 0.200 254 R C 1.625 177.899 176.300 -0.043 0.000 1.069 254 R CA 1.866 57.947 56.100 -0.032 0.000 1.088 254 R CB -0.557 29.731 30.300 -0.019 0.000 1.012 254 R HN 0.850 nan 8.270 nan 0.000 0.500 255 K N -0.308 120.069 120.400 -0.039 0.000 2.188 255 K HA 0.359 4.679 4.320 -0.000 0.000 0.246 255 K C -0.724 175.817 176.600 -0.097 0.000 1.026 255 K CA 0.024 56.279 56.287 -0.052 0.000 0.871 255 K CB 0.293 32.776 32.500 -0.028 0.000 1.042 255 K HN 0.234 nan 8.250 nan 0.000 0.509 256 I N 1.323 121.801 120.570 -0.153 0.000 2.404 256 I HA 0.047 4.217 4.170 -0.000 0.000 0.293 256 I C 0.483 176.493 176.117 -0.180 0.000 0.992 256 I CA 0.261 61.413 61.300 -0.247 0.000 1.149 256 I CB 1.786 39.457 38.000 -0.549 0.000 1.315 256 I HN 0.833 nan 8.210 nan 0.000 0.446 257 S N 5.120 120.750 115.700 -0.116 0.000 2.807 257 S HA 0.406 4.876 4.470 -0.000 0.000 0.247 257 S C 0.304 174.908 174.600 0.008 0.000 1.078 257 S CA -0.270 57.906 58.200 -0.040 0.000 0.867 257 S CB 0.299 63.490 63.200 -0.015 0.000 0.797 257 S HN 0.479 nan 8.310 nan 0.000 0.515 258 K N 0.656 121.072 120.400 0.027 0.000 2.501 258 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 258 K C -1.818 174.842 176.600 0.101 0.000 0.934 258 K CA -0.405 55.937 56.287 0.090 0.000 0.797 258 K CB 2.433 35.010 32.500 0.128 0.000 1.270 258 K HN 0.158 nan 8.250 nan 0.000 0.431 259 L N 2.042 123.342 121.223 0.127 0.000 2.334 259 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 259 L C -0.345 176.537 176.870 0.020 0.000 1.013 259 L CA -0.860 54.024 54.840 0.074 0.000 0.816 259 L CB 1.685 43.788 42.059 0.075 0.000 1.278 259 L HN 0.456 nan 8.230 nan 0.000 0.431 260 K N 2.234 122.608 120.400 -0.043 0.000 2.293 260 K HA 0.458 4.778 4.320 -0.000 0.000 0.267 260 K C -1.432 175.073 176.600 -0.158 0.000 1.010 260 K CA -0.399 55.846 56.287 -0.069 0.000 0.875 260 K CB 0.726 33.225 32.500 -0.002 0.000 1.106 260 K HN 0.251 nan 8.250 nan 0.000 0.450 261 F N 2.543 122.339 119.950 -0.257 0.000 2.408 261 F HA 0.305 4.832 4.527 -0.000 0.000 0.344 261 F C 0.585 176.430 175.800 0.074 0.000 1.112 261 F CA -0.279 57.635 58.000 -0.143 0.000 1.096 261 F CB 1.533 40.211 39.000 -0.537 0.000 1.129 261 F HN 0.521 nan 8.300 nan 0.000 0.486 262 E N 3.517 123.939 120.200 0.371 0.000 2.299 262 E HA 0.658 5.008 4.350 -0.000 0.000 0.265 262 E C -1.660 175.257 176.600 0.527 0.000 0.911 262 E CA -0.832 55.795 56.400 0.379 0.000 0.789 262 E CB 2.384 32.199 29.700 0.192 0.000 1.246 262 E HN 0.433 nan 8.360 nan 0.000 0.427 263 F N 0.278 120.397 119.950 0.281 0.000 2.672 263 F HA 0.473 5.000 4.527 -0.000 0.000 0.311 263 F C -1.525 174.385 175.800 0.183 0.000 1.113 263 F CA -1.128 57.020 58.000 0.246 0.000 0.996 263 F CB 0.272 39.415 39.000 0.239 0.000 1.286 263 F HN 0.174 nan 8.300 nan 0.000 0.441 264 V N 1.262 121.315 119.914 0.232 0.000 3.019 264 V HA 0.979 5.099 4.120 -0.000 0.000 0.317 264 V C -0.920 175.225 176.094 0.085 0.000 1.094 264 V CA -0.598 61.742 62.300 0.066 0.000 1.000 264 V CB 1.542 33.354 31.823 -0.020 0.000 1.060 264 V HN 1.691 nan 8.190 nan 0.000 0.443 265 V N -0.415 119.491 119.914 -0.012 0.000 2.656 265 V HA 0.616 4.735 4.120 -0.000 0.000 0.307 265 V C -0.646 175.402 176.094 -0.077 0.000 1.051 265 V CA -0.510 61.749 62.300 -0.068 0.000 0.893 265 V CB 1.703 33.373 31.823 -0.255 0.000 0.999 265 V HN 0.940 nan 8.190 nan 0.000 0.426 266 D N 3.380 123.737 120.400 -0.071 0.000 2.338 266 D HA 0.191 4.831 4.640 -0.000 0.000 0.255 266 D C -0.345 175.939 176.300 -0.026 0.000 1.237 266 D CA 0.389 54.354 54.000 -0.057 0.000 0.883 266 D CB 1.660 42.424 40.800 -0.059 0.000 1.087 266 D HN 0.764 nan 8.370 nan 0.000 0.485 267 E N 2.487 122.683 120.200 -0.007 0.000 1.941 267 E HA 0.114 4.464 4.350 -0.000 0.000 0.275 267 E C -0.629 175.976 176.600 0.008 0.000 1.113 267 E CA -0.172 56.238 56.400 0.018 0.000 0.878 267 E CB 0.420 30.147 29.700 0.045 0.000 1.070 267 E HN 0.247 nan 8.360 nan 0.000 0.399 268 D N 0.000 120.402 120.400 0.004 0.000 6.856 268 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 268 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683