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 2c2x_1_B DATA FIRST_RESID 2 DATA SEQUENCE GAIMLDGKAT RDEIFGDLKQ RVAALDAAGR TPGLGTILVG DDPGSQAYVR DATA SEQUENCE GKHADCAKVG ITSIRRDLPA DISTATLNET IDELNANPDC TGYIVQLPLP DATA SEQUENCE KHLDENAALE RVDPAKDADG LHPTNLGRLV LGTPAPLPCT PRGIVHLLRR DATA SEQUENCE YDISIAGAHV VVIGRGVTVG RPLGLLLTRR SENATVTLCH TGTRDLPALT DATA SEQUENCE RQADIVVAAV GVAHLLTADM VRPGAAVIDV GVSRTDDGLV GDVHPDVWEL DATA SEQUENCE AGHVSPNPGG VGPLTRAFLL TNVVELAERR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.470 3.960 -0.817 0.000 0.244 2 G C 0.000 174.960 174.900 0.100 0.000 0.946 2 G CA 0.000 45.166 45.100 0.111 0.000 0.502 3 A N -0.491 122.423 122.820 0.158 0.000 2.407 3 A HA 0.644 4.474 4.320 -0.817 0.000 0.248 3 A C 0.517 178.139 177.584 0.063 0.000 1.082 3 A CA -0.258 51.776 52.037 -0.004 0.000 0.785 3 A CB -0.031 18.837 19.000 -0.220 0.000 1.020 3 A HN 0.726 nan 8.150 nan 0.000 0.489 4 I N 1.994 122.484 120.570 -0.132 0.000 2.618 4 I HA -0.004 3.676 4.170 -0.817 0.000 0.284 4 I C 0.777 176.909 176.117 0.025 0.000 1.146 4 I CA 0.399 61.670 61.300 -0.048 0.000 1.425 4 I CB 0.572 38.470 38.000 -0.169 0.000 1.383 4 I HN 0.667 nan 8.210 nan 0.000 0.562 5 M N 6.952 126.667 119.600 0.190 0.000 2.217 5 M HA 0.163 4.153 4.480 -0.817 0.000 0.352 5 M C -0.273 175.994 176.300 -0.056 0.000 1.376 5 M CA -0.144 55.295 55.300 0.232 0.000 1.107 5 M CB 0.370 33.144 32.600 0.290 0.000 1.723 5 M HN 0.455 nan 8.290 nan 0.000 0.461 6 L N 4.382 125.477 121.223 -0.212 0.000 2.423 6 L HA 0.138 3.988 4.340 -0.817 0.000 0.249 6 L C -0.047 176.736 176.870 -0.144 0.000 1.276 6 L CA -0.507 54.003 54.840 -0.551 0.000 1.199 6 L CB -0.830 40.940 42.059 -0.483 0.000 1.407 6 L HN 0.576 nan 8.230 nan 0.000 0.410 7 D N 0.983 121.413 120.400 0.050 0.000 2.390 7 D HA 0.099 4.249 4.640 -0.817 0.000 0.249 7 D C 1.219 177.649 176.300 0.217 0.000 1.144 7 D CA 0.104 54.200 54.000 0.160 0.000 0.880 7 D CB 1.852 42.761 40.800 0.183 0.000 1.182 7 D HN 0.362 nan 8.370 nan 0.000 0.451 8 G N 3.178 112.070 108.800 0.154 0.000 2.939 8 G HA2 -0.121 3.349 3.960 -0.817 0.000 0.210 8 G HA3 -0.121 3.349 3.960 -0.817 0.000 0.210 8 G C 1.215 176.184 174.900 0.115 0.000 1.160 8 G CA 0.392 45.587 45.100 0.158 0.000 0.770 8 G HN 0.614 nan 8.290 nan 0.000 0.543 9 K N 0.334 120.784 120.400 0.084 0.000 2.062 9 K HA 0.325 4.155 4.320 -0.817 0.000 0.205 9 K C 2.478 179.086 176.600 0.013 0.000 1.051 9 K CA 1.120 57.423 56.287 0.027 0.000 0.941 9 K CB -0.317 32.188 32.500 0.008 0.000 0.719 9 K HN 0.030 nan 8.250 nan 0.000 0.440 10 A N 1.449 124.292 122.820 0.038 0.000 1.969 10 A HA -0.080 3.750 4.320 -0.817 0.000 0.218 10 A C 2.170 179.770 177.584 0.028 0.000 1.169 10 A CA 1.865 53.913 52.037 0.018 0.000 0.635 10 A CB -1.034 17.972 19.000 0.010 0.000 0.810 10 A HN 0.436 nan 8.150 nan 0.000 0.445 11 T N -0.768 113.824 114.554 0.062 0.000 2.777 11 T HA -0.110 3.750 4.350 -0.817 0.000 0.266 11 T C 2.088 176.854 174.700 0.109 0.000 1.040 11 T CA 1.182 63.343 62.100 0.101 0.000 1.141 11 T CB -0.237 68.723 68.868 0.154 0.000 0.868 11 T HN 0.497 nan 8.240 nan 0.000 0.444 12 R N 1.149 121.692 120.500 0.072 0.000 2.083 12 R HA -0.160 3.689 4.340 -0.817 0.000 0.237 12 R C 1.744 178.063 176.300 0.032 0.000 1.137 12 R CA 1.855 57.979 56.100 0.040 0.000 0.951 12 R CB -0.470 29.798 30.300 -0.052 0.000 0.851 12 R HN 0.285 nan 8.270 nan 0.000 0.434 13 D N 0.530 120.907 120.400 -0.040 0.000 2.123 13 D HA -0.158 3.992 4.640 -0.817 0.000 0.196 13 D C 1.843 178.183 176.300 0.068 0.000 0.992 13 D CA 1.344 55.325 54.000 -0.032 0.000 0.833 13 D CB -0.175 40.599 40.800 -0.044 0.000 0.954 13 D HN 0.441 nan 8.370 nan 0.000 0.455 14 E N 0.174 120.414 120.200 0.065 0.000 2.051 14 E HA -0.135 3.725 4.350 -0.817 0.000 0.192 14 E C 2.393 179.043 176.600 0.082 0.000 0.991 14 E CA 0.583 57.027 56.400 0.073 0.000 0.799 14 E CB -0.083 29.663 29.700 0.077 0.000 0.748 14 E HN 0.312 nan 8.360 nan 0.000 0.449 15 I N 0.336 120.955 120.570 0.082 0.000 2.208 15 I HA -0.275 3.405 4.170 -0.817 0.000 0.245 15 I C 2.101 178.246 176.117 0.045 0.000 1.097 15 I CA 1.098 62.396 61.300 -0.003 0.000 1.363 15 I CB -0.272 37.639 38.000 -0.149 0.000 1.051 15 I HN 0.050 nan 8.210 nan 0.000 0.413 16 F N 1.165 121.064 119.950 -0.086 0.000 2.171 16 F HA -0.097 3.921 4.527 -0.848 0.000 0.300 16 F C 2.494 178.270 175.800 -0.041 0.000 1.090 16 F CA 1.407 59.370 58.000 -0.062 0.000 1.293 16 F CB -1.251 37.723 39.000 -0.043 0.000 1.013 16 F HN 0.010 nan 8.300 nan 0.000 0.486 17 G N -0.674 108.214 108.800 0.146 0.000 2.433 17 G HA2 -0.328 3.142 3.960 -0.817 0.000 0.216 17 G HA3 -0.328 3.142 3.960 -0.817 0.000 0.216 17 G C 1.360 176.276 174.900 0.026 0.000 1.186 17 G CA 1.170 46.313 45.100 0.072 0.000 0.779 17 G HN 0.335 nan 8.290 nan 0.000 0.543 18 D N -0.096 120.312 120.400 0.013 0.000 2.104 18 D HA -0.114 4.036 4.640 -0.817 0.000 0.194 18 D C 2.393 178.669 176.300 -0.040 0.000 0.994 18 D CA 0.686 54.679 54.000 -0.011 0.000 0.830 18 D CB -0.238 40.553 40.800 -0.014 0.000 0.959 18 D HN 0.114 nan 8.370 nan 0.000 0.452 19 L N 0.372 121.546 121.223 -0.081 0.000 2.083 19 L HA -0.072 3.778 4.340 -0.817 0.000 0.209 19 L C 2.235 179.049 176.870 -0.094 0.000 1.083 19 L CA 1.441 56.206 54.840 -0.124 0.000 0.752 19 L CB -1.028 40.884 42.059 -0.245 0.000 0.899 19 L HN 0.036 nan 8.230 nan 0.000 0.433 20 K N -0.447 119.913 120.400 -0.067 0.000 2.097 20 K HA -0.180 3.650 4.320 -0.817 0.000 0.206 20 K C 2.073 178.661 176.600 -0.021 0.000 1.049 20 K CA 1.449 57.715 56.287 -0.034 0.000 0.933 20 K CB -0.082 32.420 32.500 0.003 0.000 0.717 20 K HN 0.392 nan 8.250 nan 0.000 0.442 21 Q N -0.251 119.540 119.800 -0.015 0.000 2.046 21 Q HA -0.099 3.751 4.340 -0.817 0.000 0.200 21 Q C 2.231 178.222 176.000 -0.015 0.000 0.975 21 Q CA 1.674 57.472 55.803 -0.009 0.000 0.836 21 Q CB -0.108 28.627 28.738 -0.004 0.000 0.896 21 Q HN 0.260 nan 8.270 nan 0.000 0.428 22 R N -0.180 120.306 120.500 -0.024 0.000 2.120 22 R HA -0.098 3.752 4.340 -0.817 0.000 0.234 22 R C 2.209 178.493 176.300 -0.026 0.000 1.123 22 R CA 1.028 57.114 56.100 -0.025 0.000 0.975 22 R CB -0.157 30.123 30.300 -0.032 0.000 0.866 22 R HN 0.088 nan 8.270 nan 0.000 0.446 23 V N 0.507 120.402 119.914 -0.033 0.000 2.591 23 V HA -0.136 3.493 4.120 -0.817 0.000 0.249 23 V C 2.289 178.373 176.094 -0.017 0.000 1.053 23 V CA 1.704 63.986 62.300 -0.029 0.000 1.068 23 V CB -0.336 31.463 31.823 -0.040 0.000 0.689 23 V HN 0.383 nan 8.190 nan 0.000 0.462 24 A N 0.207 123.019 122.820 -0.014 0.000 1.902 24 A HA -0.107 3.723 4.320 -0.817 0.000 0.217 24 A C 2.422 180.002 177.584 -0.006 0.000 1.181 24 A CA 1.978 54.010 52.037 -0.007 0.000 0.623 24 A CB -0.699 18.299 19.000 -0.004 0.000 0.818 24 A HN 0.544 nan 8.150 nan 0.000 0.443 25 A N -0.716 122.099 122.820 -0.007 0.000 1.902 25 A HA -0.005 3.825 4.320 -0.817 0.000 0.217 25 A C 2.021 179.601 177.584 -0.006 0.000 1.181 25 A CA 1.651 53.685 52.037 -0.006 0.000 0.623 25 A CB -0.494 18.503 19.000 -0.006 0.000 0.818 25 A HN 0.387 nan 8.150 nan 0.000 0.443 26 L N 0.352 121.570 121.223 -0.009 0.000 2.017 26 L HA -0.163 3.687 4.340 -0.817 0.000 0.208 26 L C 1.895 178.762 176.870 -0.005 0.000 1.073 26 L CA 2.102 56.937 54.840 -0.008 0.000 0.745 26 L CB -1.242 40.810 42.059 -0.011 0.000 0.894 26 L HN 0.361 nan 8.230 nan 0.000 0.432 27 D N -0.477 119.920 120.400 -0.005 0.000 2.123 27 D HA -0.170 3.980 4.640 -0.817 0.000 0.196 27 D C 2.209 178.508 176.300 -0.002 0.000 0.992 27 D CA 1.513 55.512 54.000 -0.003 0.000 0.833 27 D CB -0.146 40.652 40.800 -0.003 0.000 0.954 27 D HN 0.329 nan 8.370 nan 0.000 0.455 28 A N 0.876 123.695 122.820 -0.002 0.000 1.940 28 A HA -0.069 3.761 4.320 -0.817 0.000 0.219 28 A C 2.147 179.730 177.584 -0.001 0.000 1.176 28 A CA 2.053 54.089 52.037 -0.001 0.000 0.631 28 A CB -0.572 18.427 19.000 -0.001 0.000 0.814 28 A HN 0.242 nan 8.150 nan 0.000 0.446 29 A N -1.579 121.240 122.820 -0.002 0.000 2.259 29 A HA 0.423 4.253 4.320 -0.817 0.000 0.208 29 A C 1.651 179.234 177.584 -0.001 0.000 1.201 29 A CA 1.059 53.095 52.037 -0.002 0.000 0.824 29 A CB -1.168 17.831 19.000 -0.002 0.000 0.838 29 A HN 1.932 nan 8.150 nan 0.000 0.485 30 G N -0.599 108.200 108.800 -0.001 0.000 2.176 30 G HA2 -0.236 3.234 3.960 -0.817 0.000 0.252 30 G HA3 -0.236 3.234 3.960 -0.817 0.000 0.252 30 G C 0.325 175.224 174.900 -0.001 0.000 1.024 30 G CA 0.285 45.385 45.100 -0.001 0.000 0.755 30 G HN 0.353 nan 8.290 nan 0.000 0.507 31 R N 0.563 121.062 120.500 -0.001 0.000 2.903 31 R HA 0.212 4.062 4.340 -0.817 0.000 0.363 31 R C 0.424 176.723 176.300 -0.001 0.000 1.161 31 R CA -0.137 55.962 56.100 -0.001 0.000 1.109 31 R CB -0.242 30.057 30.300 -0.002 0.000 1.399 31 R HN 0.284 nan 8.270 nan 0.000 0.587 32 T N 4.643 119.197 114.554 -0.000 0.000 2.738 32 T HA 0.045 3.905 4.350 -0.817 0.000 0.277 32 T C -1.946 172.755 174.700 0.002 0.000 0.981 32 T CA -0.313 61.787 62.100 -0.000 0.000 1.211 32 T CB 0.381 69.249 68.868 0.002 0.000 0.932 32 T HN 0.185 nan 8.240 nan 0.000 0.522 33 P HA 0.395 nan 4.420 nan 0.000 0.272 33 P C -0.104 177.203 177.300 0.012 0.000 1.223 33 P CA -0.385 62.716 63.100 0.002 0.000 0.784 33 P CB 0.855 32.549 31.700 -0.009 0.000 0.923 34 G N 1.435 110.249 108.800 0.024 0.000 2.687 34 G HA2 0.508 3.977 3.960 -0.817 0.000 0.301 34 G HA3 0.508 3.977 3.960 -0.817 0.000 0.301 34 G C -1.803 173.134 174.900 0.061 0.000 1.416 34 G CA -0.508 44.617 45.100 0.042 0.000 1.005 34 G HN 0.519 nan 8.290 nan 0.000 0.509 35 L N 2.726 123.997 121.223 0.079 0.000 2.282 35 L HA 0.813 4.663 4.340 -0.817 0.000 0.288 35 L C 0.609 177.578 176.870 0.164 0.000 1.033 35 L CA -0.271 54.624 54.840 0.092 0.000 0.807 35 L CB 1.307 43.383 42.059 0.028 0.000 1.209 35 L HN 0.574 nan 8.230 nan 0.000 0.423 36 G N 2.362 111.271 108.800 0.181 0.000 2.412 36 G HA2 0.609 4.079 3.960 -0.817 0.000 0.318 36 G HA3 0.609 4.079 3.960 -0.817 0.000 0.318 36 G C -0.906 174.127 174.900 0.221 0.000 1.146 36 G CA -0.061 45.155 45.100 0.194 0.000 0.882 36 G HN 0.750 nan 8.290 nan 0.000 0.501 37 T N -1.267 113.416 114.554 0.216 0.000 2.916 37 T HA 0.616 4.476 4.350 -0.817 0.000 0.298 37 T C -0.512 174.275 174.700 0.145 0.000 1.031 37 T CA -0.615 61.600 62.100 0.191 0.000 0.993 37 T CB 1.548 70.543 68.868 0.211 0.000 1.045 37 T HN 0.348 nan 8.240 nan 0.000 0.454 38 I N 3.383 124.037 120.570 0.139 0.000 2.330 38 I HA 0.424 4.104 4.170 -0.817 0.000 0.289 38 I C -0.966 175.203 176.117 0.087 0.000 1.001 38 I CA -1.008 60.347 61.300 0.091 0.000 1.193 38 I CB 1.567 39.621 38.000 0.090 0.000 1.345 38 I HN 0.464 nan 8.210 nan 0.000 0.461 39 L N 8.912 130.179 121.223 0.075 0.000 2.316 39 L HA 0.526 4.376 4.340 -0.817 0.000 0.280 39 L C -0.775 176.127 176.870 0.054 0.000 1.006 39 L CA -0.418 54.465 54.840 0.071 0.000 0.836 39 L CB 1.552 43.662 42.059 0.084 0.000 1.221 39 L HN 0.259 nan 8.230 nan 0.000 0.418 40 V N 6.158 126.101 119.914 0.048 0.000 2.347 40 V HA 0.908 4.538 4.120 -0.817 0.000 0.280 40 V C 0.825 176.946 176.094 0.045 0.000 1.021 40 V CA 0.324 62.649 62.300 0.041 0.000 0.847 40 V CB 0.215 32.055 31.823 0.028 0.000 0.990 40 V HN 1.128 nan 8.190 nan 0.000 0.444 41 G N 4.697 113.526 108.800 0.048 0.000 2.527 41 G HA2 -0.155 3.315 3.960 -0.817 0.000 0.227 41 G HA3 -0.155 3.315 3.960 -0.817 0.000 0.227 41 G C -0.206 174.721 174.900 0.045 0.000 1.291 41 G CA 0.155 45.285 45.100 0.050 0.000 0.904 41 G HN 0.608 nan 8.290 nan 0.000 0.577 42 D N 0.449 120.875 120.400 0.044 0.000 2.535 42 D HA 0.199 4.349 4.640 -0.817 0.000 0.229 42 D C 0.075 176.397 176.300 0.038 0.000 1.238 42 D CA 0.117 54.140 54.000 0.038 0.000 0.824 42 D CB 0.595 41.414 40.800 0.032 0.000 1.045 42 D HN 0.454 nan 8.370 nan 0.000 0.500 43 D N 1.688 122.115 120.400 0.046 0.000 2.382 43 D HA 0.048 4.198 4.640 -0.817 0.000 0.259 43 D C -1.451 174.879 176.300 0.049 0.000 1.224 43 D CA -1.340 52.689 54.000 0.049 0.000 0.894 43 D CB 1.762 42.598 40.800 0.061 0.000 1.127 43 D HN -0.133 nan 8.370 nan 0.000 0.487 44 P HA -0.024 nan 4.420 nan 0.000 0.217 44 P C 1.377 178.680 177.300 0.005 0.000 1.150 44 P CA 0.827 63.937 63.100 0.017 0.000 0.832 44 P CB 0.152 31.854 31.700 0.004 0.000 0.787 45 G N -0.473 108.333 108.800 0.011 0.000 2.421 45 G HA2 -0.248 3.222 3.960 -0.817 0.000 0.216 45 G HA3 -0.248 3.222 3.960 -0.817 0.000 0.216 45 G C 1.683 176.627 174.900 0.073 0.000 1.171 45 G CA 1.019 46.100 45.100 -0.031 0.000 0.775 45 G HN 0.189 nan 8.290 nan 0.000 0.543 46 S N 0.573 116.391 115.700 0.195 0.000 2.370 46 S HA -0.158 3.822 4.470 -0.817 0.000 0.226 46 S C 2.399 177.107 174.600 0.180 0.000 1.033 46 S CA 1.483 59.836 58.200 0.256 0.000 1.011 46 S CB -0.295 62.997 63.200 0.153 0.000 0.852 46 S HN 0.550 nan 8.310 nan 0.000 0.457 47 Q N 0.858 120.719 119.800 0.101 0.000 2.084 47 Q HA -0.089 3.761 4.340 -0.817 0.000 0.202 47 Q C 2.556 178.595 176.000 0.066 0.000 0.978 47 Q CA 1.477 57.327 55.803 0.078 0.000 0.844 47 Q CB -0.410 28.358 28.738 0.049 0.000 0.898 47 Q HN 0.613 nan 8.270 nan 0.000 0.426 48 A N 0.348 123.174 122.820 0.010 0.000 1.898 48 A HA -0.184 3.646 4.320 -0.817 0.000 0.216 48 A C 1.778 179.356 177.584 -0.011 0.000 1.181 48 A CA 1.108 53.120 52.037 -0.042 0.000 0.620 48 A CB -0.775 18.138 19.000 -0.145 0.000 0.819 48 A HN 0.314 nan 8.150 nan 0.000 0.442 49 Y N -0.079 120.241 120.300 0.035 0.000 2.128 49 Y HA -0.198 3.860 4.550 -0.821 0.000 0.284 49 Y C 2.683 178.600 175.900 0.030 0.000 1.154 49 Y CA 1.536 59.654 58.100 0.030 0.000 1.149 49 Y CB -0.777 37.698 38.460 0.025 0.000 0.976 49 Y HN 0.097 nan 8.280 nan 0.000 0.505 50 V N -0.103 119.940 119.914 0.216 0.000 2.358 50 V HA -0.281 3.349 4.120 -0.817 0.000 0.246 50 V C 2.348 178.553 176.094 0.184 0.000 1.047 50 V CA 1.744 64.138 62.300 0.157 0.000 1.035 50 V CB -0.493 31.436 31.823 0.176 0.000 0.658 50 V HN 0.334 nan 8.190 nan 0.000 0.452 51 R N 0.064 120.662 120.500 0.164 0.000 2.096 51 R HA -0.162 3.688 4.340 -0.817 0.000 0.240 51 R C 2.461 178.840 176.300 0.131 0.000 1.139 51 R CA 1.668 57.858 56.100 0.150 0.000 0.952 51 R CB -0.931 29.421 30.300 0.086 0.000 0.854 51 R HN 0.601 nan 8.270 nan 0.000 0.436 52 G N 1.381 110.242 108.800 0.102 0.000 2.421 52 G HA2 -0.273 3.197 3.960 -0.817 0.000 0.216 52 G HA3 -0.273 3.197 3.960 -0.817 0.000 0.216 52 G C 1.218 176.171 174.900 0.089 0.000 1.171 52 G CA 0.735 45.891 45.100 0.093 0.000 0.775 52 G HN 0.273 nan 8.290 nan 0.000 0.543 53 K N -0.422 120.008 120.400 0.050 0.000 2.063 53 K HA -0.112 3.718 4.320 -0.817 0.000 0.208 53 K C 2.242 178.793 176.600 -0.081 0.000 1.048 53 K CA 1.465 57.726 56.287 -0.044 0.000 0.928 53 K CB -0.300 32.109 32.500 -0.152 0.000 0.713 53 K HN 0.478 nan 8.250 nan 0.000 0.442 54 H N -0.282 118.830 119.070 0.069 0.000 2.428 54 H HA 0.022 4.093 4.556 -0.809 0.000 0.296 54 H C 2.013 177.375 175.328 0.057 0.000 1.062 54 H CA 0.931 57.011 56.048 0.054 0.000 1.350 54 H CB 0.100 29.889 29.762 0.046 0.000 1.403 54 H HN 0.268 nan 8.280 nan 0.000 0.533 55 A N 0.816 123.735 122.820 0.165 0.000 1.933 55 A HA -0.188 3.641 4.320 -0.817 0.000 0.218 55 A C 1.716 179.383 177.584 0.139 0.000 1.175 55 A CA 1.870 53.983 52.037 0.127 0.000 0.628 55 A CB -0.200 18.860 19.000 0.100 0.000 0.814 55 A HN 0.308 nan 8.150 nan 0.000 0.444 56 D N -0.272 120.219 120.400 0.152 0.000 2.097 56 D HA -0.128 4.022 4.640 -0.817 0.000 0.195 56 D C 2.069 178.437 176.300 0.113 0.000 0.989 56 D CA 1.404 55.539 54.000 0.226 0.000 0.827 56 D CB -0.800 40.132 40.800 0.219 0.000 0.966 56 D HN 0.432 nan 8.370 nan 0.000 0.456 57 C N 1.331 120.662 119.300 0.052 0.000 2.376 57 C HA -0.180 3.790 4.460 -0.817 0.000 0.275 57 C C 2.953 177.969 174.990 0.044 0.000 1.200 57 C CA 1.154 60.186 59.018 0.024 0.000 1.756 57 C CB -1.144 26.637 27.740 0.069 0.000 2.050 57 C HN 0.403 nan 8.230 nan 0.000 0.460 58 A N 0.153 123.022 122.820 0.081 0.000 1.978 58 A HA -0.201 3.629 4.320 -0.817 0.000 0.220 58 A C 2.116 179.743 177.584 0.071 0.000 1.170 58 A CA 1.742 53.821 52.037 0.070 0.000 0.636 58 A CB -0.369 18.676 19.000 0.075 0.000 0.810 58 A HN 0.608 nan 8.150 nan 0.000 0.448 59 K N -0.340 120.126 120.400 0.110 0.000 2.097 59 K HA -0.086 3.744 4.320 -0.817 0.000 0.206 59 K C 1.787 178.450 176.600 0.105 0.000 1.049 59 K CA 1.707 58.083 56.287 0.149 0.000 0.933 59 K CB -0.637 32.046 32.500 0.306 0.000 0.717 59 K HN 0.662 nan 8.250 nan 0.000 0.442 60 V N -3.809 116.118 119.914 0.022 0.000 3.621 60 V HA 0.409 4.039 4.120 -0.817 0.000 0.285 60 V C 0.960 177.034 176.094 -0.034 0.000 1.346 60 V CA 0.603 62.875 62.300 -0.047 0.000 1.104 60 V CB 0.110 31.808 31.823 -0.208 0.000 0.913 60 V HN 0.337 nan 8.190 nan 0.000 0.432 61 G N 0.915 109.710 108.800 -0.008 0.000 2.141 61 G HA2 -0.201 3.269 3.960 -0.817 0.000 0.231 61 G HA3 -0.201 3.269 3.960 -0.817 0.000 0.231 61 G C -0.104 174.794 174.900 -0.004 0.000 0.984 61 G CA 0.127 45.226 45.100 -0.001 0.000 0.660 61 G HN 0.584 nan 8.290 nan 0.000 0.525 62 I N 2.196 122.761 120.570 -0.009 0.000 2.441 62 I HA 0.223 3.903 4.170 -0.817 0.000 0.287 62 I C 1.157 177.292 176.117 0.031 0.000 1.049 62 I CA -0.247 61.053 61.300 -0.000 0.000 1.381 62 I CB 0.991 38.980 38.000 -0.017 0.000 1.409 62 I HN 0.042 nan 8.210 nan 0.000 0.523 63 T N 4.767 119.341 114.554 0.033 0.000 2.930 63 T HA 0.058 3.918 4.350 -0.817 0.000 0.306 63 T C 0.232 174.982 174.700 0.084 0.000 1.045 63 T CA -0.156 61.970 62.100 0.043 0.000 1.134 63 T CB 0.447 69.332 68.868 0.027 0.000 0.961 63 T HN 0.532 nan 8.240 nan 0.000 0.545 64 S N 2.239 117.991 115.700 0.087 0.000 2.442 64 S HA 0.503 4.483 4.470 -0.817 0.000 0.297 64 S C -0.080 174.529 174.600 0.015 0.000 1.131 64 S CA -0.677 57.606 58.200 0.139 0.000 1.092 64 S CB 0.270 63.487 63.200 0.029 0.000 0.998 64 S HN 0.483 nan 8.310 nan 0.000 0.478 65 I N 3.701 124.325 120.570 0.090 0.000 2.390 65 I HA 0.373 4.053 4.170 -0.817 0.000 0.283 65 I C 0.185 176.320 176.117 0.031 0.000 1.016 65 I CA -0.453 60.862 61.300 0.025 0.000 1.151 65 I CB 1.055 39.076 38.000 0.034 0.000 1.293 65 I HN 0.295 nan 8.210 nan 0.000 0.458 66 R N 5.779 126.234 120.500 -0.075 0.000 2.254 66 R HA 0.499 4.349 4.340 -0.817 0.000 0.318 66 R C -0.554 175.737 176.300 -0.015 0.000 1.031 66 R CA -0.872 55.198 56.100 -0.049 0.000 0.905 66 R CB 1.300 31.524 30.300 -0.127 0.000 1.050 66 R HN 0.384 nan 8.270 nan 0.000 0.456 67 R N 2.693 123.202 120.500 0.015 0.000 2.358 67 R HA 0.244 4.094 4.340 -0.817 0.000 0.309 67 R C -1.127 175.185 176.300 0.020 0.000 1.026 67 R CA -0.590 55.510 56.100 -0.002 0.000 0.909 67 R CB 1.097 31.380 30.300 -0.027 0.000 1.153 67 R HN 0.556 nan 8.270 nan 0.000 0.515 68 D N 4.042 124.450 120.400 0.014 0.000 2.280 68 D HA 0.386 4.536 4.640 -0.817 0.000 0.236 68 D C 0.160 176.473 176.300 0.020 0.000 1.082 68 D CA -0.286 53.729 54.000 0.024 0.000 0.834 68 D CB 2.129 42.941 40.800 0.021 0.000 1.100 68 D HN 0.204 nan 8.370 nan 0.000 0.486 69 L N 3.265 124.505 121.223 0.028 0.000 2.354 69 L HA 0.456 4.306 4.340 -0.817 0.000 0.269 69 L C -2.217 174.674 176.870 0.035 0.000 1.005 69 L CA -1.949 52.908 54.840 0.028 0.000 0.819 69 L CB 2.406 44.483 42.059 0.030 0.000 1.311 69 L HN 0.085 nan 8.230 nan 0.000 0.423 70 P HA 0.101 nan 4.420 nan 0.000 0.274 70 P C 0.072 177.407 177.300 0.058 0.000 1.246 70 P CA -0.381 62.742 63.100 0.039 0.000 0.795 70 P CB 1.076 32.794 31.700 0.030 0.000 1.006 71 A N 1.617 124.474 122.820 0.062 0.000 2.019 71 A HA -0.155 3.675 4.320 -0.817 0.000 0.219 71 A C 1.209 178.882 177.584 0.148 0.000 1.164 71 A CA 1.755 53.848 52.037 0.094 0.000 0.644 71 A CB -1.184 17.861 19.000 0.076 0.000 0.805 71 A HN 0.650 nan 8.150 nan 0.000 0.449 72 D N 0.330 120.780 120.400 0.083 0.000 2.434 72 D HA 0.135 4.284 4.640 -0.817 0.000 0.232 72 D C 0.587 176.919 176.300 0.054 0.000 1.166 72 D CA -0.452 53.565 54.000 0.029 0.000 0.830 72 D CB -1.166 39.619 40.800 -0.024 0.000 0.960 72 D HN 0.654 nan 8.370 nan 0.000 0.497 73 I N -1.357 119.299 120.570 0.143 0.000 2.779 73 I HA 0.220 3.900 4.170 -0.817 0.000 0.285 73 I C 0.563 176.805 176.117 0.209 0.000 1.134 73 I CA -0.906 60.472 61.300 0.130 0.000 1.398 73 I CB 0.811 38.870 38.000 0.097 0.000 1.404 73 I HN -0.067 nan 8.210 nan 0.000 0.587 74 S N 2.749 118.520 115.700 0.118 0.000 2.645 74 S HA 0.205 4.185 4.470 -0.817 0.000 0.266 74 S C 1.005 175.669 174.600 0.106 0.000 1.258 74 S CA -0.202 58.069 58.200 0.119 0.000 0.990 74 S CB 1.280 64.516 63.200 0.059 0.000 0.967 74 S HN 0.758 nan 8.310 nan 0.000 0.556 75 T N 1.643 116.253 114.554 0.093 0.000 2.720 75 T HA -0.097 3.763 4.350 -0.817 0.000 0.268 75 T C 2.151 176.874 174.700 0.039 0.000 1.037 75 T CA 1.674 63.805 62.100 0.052 0.000 1.144 75 T CB -0.955 67.940 68.868 0.045 0.000 0.864 75 T HN 0.811 nan 8.240 nan 0.000 0.444 76 A N 1.195 124.038 122.820 0.038 0.000 1.908 76 A HA -0.149 3.681 4.320 -0.817 0.000 0.218 76 A C 2.564 180.164 177.584 0.025 0.000 1.181 76 A CA 2.160 54.214 52.037 0.028 0.000 0.627 76 A CB -1.252 17.762 19.000 0.024 0.000 0.818 76 A HN 0.471 nan 8.150 nan 0.000 0.445 77 T N -0.071 114.501 114.554 0.030 0.000 2.746 77 T HA -0.116 3.744 4.350 -0.817 0.000 0.267 77 T C 1.826 176.539 174.700 0.023 0.000 1.039 77 T CA 1.475 63.591 62.100 0.026 0.000 1.142 77 T CB -0.328 68.559 68.868 0.032 0.000 0.866 77 T HN 0.318 nan 8.240 nan 0.000 0.444 78 L N 2.059 123.300 121.223 0.029 0.000 2.017 78 L HA -0.025 3.825 4.340 -0.817 0.000 0.208 78 L C 1.948 178.832 176.870 0.024 0.000 1.073 78 L CA 1.691 56.545 54.840 0.024 0.000 0.745 78 L CB -0.920 41.151 42.059 0.020 0.000 0.894 78 L HN 0.091 nan 8.230 nan 0.000 0.432 79 N N 0.051 118.766 118.700 0.025 0.000 2.104 79 N HA -0.256 3.994 4.740 -0.817 0.000 0.190 79 N C 1.818 177.339 175.510 0.018 0.000 1.024 79 N CA 1.638 54.704 53.050 0.027 0.000 0.853 79 N CB -0.296 38.206 38.487 0.025 0.000 1.008 79 N HN 0.580 nan 8.380 nan 0.000 0.424 80 E N 0.048 120.254 120.200 0.011 0.000 2.110 80 E HA -0.133 3.727 4.350 -0.817 0.000 0.193 80 E C 1.238 177.830 176.600 -0.014 0.000 0.988 80 E CA 1.359 57.760 56.400 0.001 0.000 0.804 80 E CB 0.075 29.776 29.700 0.001 0.000 0.745 80 E HN 0.268 nan 8.360 nan 0.000 0.458 81 T N 1.047 115.591 114.554 -0.017 0.000 2.737 81 T HA -0.097 3.763 4.350 -0.817 0.000 0.265 81 T C 1.902 176.552 174.700 -0.083 0.000 1.038 81 T CA 1.241 63.313 62.100 -0.046 0.000 1.144 81 T CB -0.169 68.680 68.868 -0.032 0.000 0.866 81 T HN 0.175 nan 8.240 nan 0.000 0.434 82 I N 1.331 121.884 120.570 -0.029 0.000 2.163 82 I HA -0.200 3.480 4.170 -0.817 0.000 0.243 82 I C 2.313 178.432 176.117 0.004 0.000 1.085 82 I CA 1.262 62.569 61.300 0.011 0.000 1.347 82 I CB -0.368 37.699 38.000 0.112 0.000 1.044 82 I HN 0.143 nan 8.210 nan 0.000 0.408 83 D N 0.473 120.878 120.400 0.009 0.000 2.097 83 D HA -0.218 3.932 4.640 -0.817 0.000 0.195 83 D C 2.070 178.358 176.300 -0.020 0.000 0.989 83 D CA 1.052 55.058 54.000 0.010 0.000 0.827 83 D CB -0.351 40.455 40.800 0.010 0.000 0.966 83 D HN 0.320 nan 8.370 nan 0.000 0.456 84 E N 0.772 120.944 120.200 -0.047 0.000 2.038 84 E HA -0.168 3.692 4.350 -0.817 0.000 0.195 84 E C 2.358 178.896 176.600 -0.103 0.000 1.000 84 E CA 0.730 57.092 56.400 -0.064 0.000 0.803 84 E CB -0.300 29.361 29.700 -0.065 0.000 0.750 84 E HN 0.281 nan 8.360 nan 0.000 0.448 85 L N 0.942 122.040 121.223 -0.209 0.000 2.083 85 L HA -0.200 3.649 4.340 -0.817 0.000 0.209 85 L C 2.389 179.176 176.870 -0.137 0.000 1.083 85 L CA 1.036 55.676 54.840 -0.334 0.000 0.752 85 L CB -0.610 40.895 42.059 -0.923 0.000 0.899 85 L HN 0.126 nan 8.230 nan 0.000 0.433 86 N N 0.487 119.177 118.700 -0.018 0.000 2.137 86 N HA -0.185 4.065 4.740 -0.817 0.000 0.190 86 N C 1.610 177.148 175.510 0.046 0.000 1.017 86 N CA 1.741 54.853 53.050 0.104 0.000 0.859 86 N CB -0.199 38.349 38.487 0.102 0.000 1.002 86 N HN 0.343 nan 8.380 nan 0.000 0.428 87 A N -0.411 122.414 122.820 0.009 0.000 2.267 87 A HA 0.072 3.902 4.320 -0.817 0.000 0.213 87 A C 0.777 178.359 177.584 -0.004 0.000 1.192 87 A CA -0.263 51.776 52.037 0.004 0.000 0.851 87 A CB -0.096 18.903 19.000 -0.001 0.000 0.881 87 A HN 0.122 nan 8.150 nan 0.000 0.494 88 N N 1.479 120.170 118.700 -0.014 0.000 2.399 88 N HA 0.124 4.374 4.740 -0.817 0.000 0.259 88 N C -1.699 173.810 175.510 -0.001 0.000 1.160 88 N CA -1.926 51.113 53.050 -0.018 0.000 0.946 88 N CB 1.274 39.736 38.487 -0.041 0.000 1.156 88 N HN 0.088 nan 8.380 nan 0.000 0.489 89 P HA -0.078 nan 4.420 nan 0.000 0.222 89 P C 0.154 177.459 177.300 0.008 0.000 1.147 89 P CA 0.936 64.040 63.100 0.006 0.000 0.790 89 P CB 0.519 32.220 31.700 0.002 0.000 0.780 90 D N -0.953 119.450 120.400 0.005 0.000 2.347 90 D HA -0.036 4.114 4.640 -0.817 0.000 0.215 90 D C 0.449 176.760 176.300 0.019 0.000 0.976 90 D CA 0.428 54.433 54.000 0.009 0.000 0.884 90 D CB -0.370 40.432 40.800 0.003 0.000 0.915 90 D HN 0.149 nan 8.370 nan 0.000 0.526 91 C N 1.365 120.679 119.300 0.024 0.000 2.223 91 C HA 0.270 4.239 4.460 -0.817 0.000 0.324 91 C C 1.948 176.978 174.990 0.068 0.000 1.196 91 C CA -0.379 58.669 59.018 0.050 0.000 1.628 91 C CB -0.482 27.280 27.740 0.037 0.000 2.229 91 C HN 0.211 nan 8.230 nan 0.000 0.486 92 T N 3.493 118.085 114.554 0.063 0.000 2.809 92 T HA 0.257 4.117 4.350 -0.817 0.000 0.260 92 T C 0.886 175.624 174.700 0.063 0.000 1.039 92 T CA 1.282 63.410 62.100 0.047 0.000 1.141 92 T CB -0.023 68.860 68.868 0.026 0.000 0.869 92 T HN 0.926 nan 8.240 nan 0.000 0.437 93 G N -0.183 108.670 108.800 0.089 0.000 2.684 93 G HA2 0.620 4.090 3.960 -0.817 0.000 0.290 93 G HA3 0.620 4.090 3.960 -0.817 0.000 0.290 93 G C -1.949 173.065 174.900 0.190 0.000 1.425 93 G CA -0.996 44.154 45.100 0.084 0.000 0.822 93 G HN 0.341 nan 8.290 nan 0.000 0.482 94 Y N -1.411 118.888 120.300 -0.001 0.000 2.705 94 Y HA 0.798 4.858 4.550 -0.816 0.000 0.332 94 Y C -1.099 174.802 175.900 0.001 0.000 1.221 94 Y CA -1.822 56.281 58.100 0.005 0.000 1.059 94 Y CB 1.068 39.539 38.460 0.019 0.000 1.298 94 Y HN 0.904 nan 8.280 nan 0.000 0.459 95 I N -0.776 119.884 120.570 0.149 0.000 2.785 95 I HA 0.806 4.486 4.170 -0.817 0.000 0.302 95 I C -1.544 174.670 176.117 0.163 0.000 1.069 95 I CA -1.368 59.956 61.300 0.039 0.000 1.045 95 I CB 2.238 40.238 38.000 -0.000 0.000 1.236 95 I HN 0.457 nan 8.210 nan 0.000 0.429 96 V N 3.943 123.911 119.914 0.090 0.000 2.333 96 V HA 0.374 4.004 4.120 -0.817 0.000 0.274 96 V C 0.098 176.217 176.094 0.042 0.000 1.028 96 V CA -0.396 61.965 62.300 0.101 0.000 0.851 96 V CB 0.812 32.689 31.823 0.089 0.000 1.000 96 V HN 0.856 nan 8.190 nan 0.000 0.456 97 Q N 4.820 124.649 119.800 0.049 0.000 2.297 97 Q HA 0.413 4.263 4.340 -0.817 0.000 0.267 97 Q C -0.966 175.041 176.000 0.013 0.000 1.006 97 Q CA 0.475 56.292 55.803 0.024 0.000 0.896 97 Q CB 0.726 29.497 28.738 0.054 0.000 1.186 97 Q HN 0.686 nan 8.270 nan 0.000 0.392 98 L N 6.208 127.422 121.223 -0.015 0.000 2.334 98 L HA 0.689 4.539 4.340 -0.817 0.000 0.270 98 L C -1.923 174.946 176.870 -0.001 0.000 1.018 98 L CA -2.307 52.524 54.840 -0.014 0.000 0.811 98 L CB 1.604 43.644 42.059 -0.032 0.000 1.271 98 L HN 0.694 nan 8.230 nan 0.000 0.443 99 P HA 0.323 nan 4.420 nan 0.000 0.284 99 P C -1.020 176.282 177.300 0.002 0.000 1.258 99 P CA -0.498 62.603 63.100 0.002 0.000 0.824 99 P CB 1.245 32.950 31.700 0.008 0.000 1.038 100 L N 2.619 123.832 121.223 -0.017 0.000 2.421 100 L HA 0.375 4.225 4.340 -0.817 0.000 0.263 100 L C -1.898 174.944 176.870 -0.047 0.000 1.122 100 L CA -2.194 52.626 54.840 -0.034 0.000 0.804 100 L CB 0.101 42.123 42.059 -0.063 0.000 1.150 100 L HN 0.229 nan 8.230 nan 0.000 0.457 101 P HA -0.009 nan 4.420 nan 0.000 0.266 101 P C -0.429 176.796 177.300 -0.126 0.000 1.193 101 P CA 0.010 63.086 63.100 -0.041 0.000 0.770 101 P CB 0.467 32.185 31.700 0.029 0.000 0.836 102 K N 1.166 121.563 120.400 -0.005 0.000 2.432 102 K HA -0.092 3.738 4.320 -0.817 0.000 0.196 102 K C 1.717 178.318 176.600 0.001 0.000 1.038 102 K CA 0.862 57.145 56.287 -0.007 0.000 0.986 102 K CB -0.648 31.871 32.500 0.032 0.000 0.782 102 K HN 0.615 nan 8.250 nan 0.000 0.485 103 H N -0.137 118.938 119.070 0.009 0.000 2.524 103 H HA 0.063 4.129 4.556 -0.816 0.000 0.282 103 H C 0.109 175.442 175.328 0.008 0.000 1.016 103 H CA 0.212 56.264 56.048 0.008 0.000 1.270 103 H CB -0.293 29.474 29.762 0.008 0.000 1.394 103 H HN 0.068 nan 8.280 nan 0.000 0.568 104 L N 2.155 123.112 121.223 -0.444 0.000 2.334 104 L HA 0.118 3.968 4.340 -0.817 0.000 0.277 104 L C 0.262 177.058 176.870 -0.123 0.000 1.075 104 L CA -0.726 53.947 54.840 -0.278 0.000 0.804 104 L CB 1.320 43.176 42.059 -0.339 0.000 1.174 104 L HN 0.028 nan 8.230 nan 0.000 0.438 105 D N 2.531 122.891 120.400 -0.066 0.000 2.352 105 D HA 0.024 4.174 4.640 -0.817 0.000 0.245 105 D C 0.839 177.115 176.300 -0.041 0.000 1.224 105 D CA 0.119 54.095 54.000 -0.040 0.000 0.879 105 D CB 0.965 41.753 40.800 -0.021 0.000 1.057 105 D HN 0.517 nan 8.370 nan 0.000 0.491 106 E N 2.828 123.003 120.200 -0.042 0.000 2.072 106 E HA -0.166 3.694 4.350 -0.817 0.000 0.191 106 E C 1.473 178.053 176.600 -0.034 0.000 0.985 106 E CA 0.432 56.810 56.400 -0.037 0.000 0.801 106 E CB 0.112 29.790 29.700 -0.037 0.000 0.750 106 E HN 0.587 nan 8.360 nan 0.000 0.452 107 N N 0.587 119.264 118.700 -0.037 0.000 2.142 107 N HA -0.132 4.118 4.740 -0.817 0.000 0.186 107 N C 1.953 177.436 175.510 -0.045 0.000 1.023 107 N CA 0.937 53.959 53.050 -0.047 0.000 0.852 107 N CB 0.059 38.517 38.487 -0.048 0.000 0.998 107 N HN 0.048 nan 8.380 nan 0.000 0.424 108 A N 1.213 124.016 122.820 -0.029 0.000 1.883 108 A HA -0.082 3.748 4.320 -0.817 0.000 0.217 108 A C 2.392 179.974 177.584 -0.003 0.000 1.186 108 A CA 1.908 53.935 52.037 -0.016 0.000 0.624 108 A CB -1.000 17.995 19.000 -0.008 0.000 0.822 108 A HN 0.464 nan 8.150 nan 0.000 0.444 109 A N -0.111 122.709 122.820 -0.000 0.000 1.865 109 A HA -0.120 3.710 4.320 -0.817 0.000 0.217 109 A C 2.186 179.789 177.584 0.032 0.000 1.191 109 A CA 1.693 53.743 52.037 0.022 0.000 0.623 109 A CB -0.739 18.270 19.000 0.015 0.000 0.826 109 A HN 0.507 nan 8.150 nan 0.000 0.444 110 L N -0.807 120.415 121.223 -0.003 0.000 2.083 110 L HA -0.183 3.666 4.340 -0.817 0.000 0.209 110 L C 2.481 179.332 176.870 -0.033 0.000 1.083 110 L CA 1.544 56.373 54.840 -0.018 0.000 0.752 110 L CB -0.702 41.321 42.059 -0.059 0.000 0.899 110 L HN 0.460 nan 8.230 nan 0.000 0.433 111 E N -0.111 120.039 120.200 -0.083 0.000 2.274 111 E HA -0.184 3.676 4.350 -0.817 0.000 0.194 111 E C 2.183 178.865 176.600 0.137 0.000 0.996 111 E CA 0.389 56.722 56.400 -0.112 0.000 0.840 111 E CB 0.009 29.639 29.700 -0.117 0.000 0.772 111 E HN 0.358 nan 8.360 nan 0.000 0.491 112 R N 1.081 121.644 120.500 0.105 0.000 2.193 112 R HA -0.002 3.848 4.340 -0.817 0.000 0.213 112 R C 0.401 176.794 176.300 0.154 0.000 1.055 112 R CA 0.065 56.236 56.100 0.118 0.000 0.995 112 R CB 0.260 30.611 30.300 0.084 0.000 0.893 112 R HN -0.084 nan 8.270 nan 0.000 0.459 113 V N 2.935 122.954 119.914 0.175 0.000 2.617 113 V HA -0.115 3.515 4.120 -0.817 0.000 0.304 113 V C 0.223 176.331 176.094 0.023 0.000 1.040 113 V CA 0.263 62.636 62.300 0.122 0.000 1.149 113 V CB 0.661 32.476 31.823 -0.013 0.000 0.914 113 V HN 0.219 nan 8.190 nan 0.000 0.487 114 D N 8.171 128.564 120.400 -0.013 0.000 2.401 114 D HA 0.088 4.238 4.640 -0.817 0.000 0.254 114 D C -1.128 174.992 176.300 -0.300 0.000 1.192 114 D CA -1.845 52.085 54.000 -0.117 0.000 0.885 114 D CB 1.696 42.487 40.800 -0.015 0.000 1.147 114 D HN 0.279 nan 8.370 nan 0.000 0.478 115 P HA -0.129 nan 4.420 nan 0.000 0.221 115 P C 0.850 178.000 177.300 -0.249 0.000 1.145 115 P CA 0.770 63.533 63.100 -0.562 0.000 0.795 115 P CB 0.098 31.438 31.700 -0.600 0.000 0.775 116 A N 0.005 122.722 122.820 -0.171 0.000 2.172 116 A HA -0.091 3.738 4.320 -0.817 0.000 0.216 116 A C 1.788 179.328 177.584 -0.073 0.000 1.154 116 A CA 1.130 53.110 52.037 -0.094 0.000 0.701 116 A CB -0.700 18.264 19.000 -0.059 0.000 0.789 116 A HN 0.205 nan 8.150 nan 0.000 0.465 117 K N -0.151 120.189 120.400 -0.101 0.000 2.506 117 K HA 0.072 3.902 4.320 -0.817 0.000 0.204 117 K C -0.814 175.654 176.600 -0.220 0.000 1.045 117 K CA -0.120 56.119 56.287 -0.080 0.000 1.074 117 K CB 0.429 32.963 32.500 0.058 0.000 0.842 117 K HN 0.311 nan 8.250 nan 0.000 0.514 118 D N 1.083 121.357 120.400 -0.210 0.000 2.435 118 D HA 0.137 4.287 4.640 -0.817 0.000 0.230 118 D C 0.909 177.128 176.300 -0.135 0.000 1.215 118 D CA -0.194 53.678 54.000 -0.213 0.000 0.947 118 D CB 1.051 41.767 40.800 -0.139 0.000 1.048 118 D HN 0.202 nan 8.370 nan 0.000 0.512 119 A N 3.616 126.352 122.820 -0.140 0.000 2.014 119 A HA -0.108 3.722 4.320 -0.817 0.000 0.218 119 A C 1.799 179.353 177.584 -0.050 0.000 1.163 119 A CA 0.751 52.745 52.037 -0.072 0.000 0.652 119 A CB -0.068 18.902 19.000 -0.050 0.000 0.808 119 A HN 0.501 nan 8.150 nan 0.000 0.449 120 D N -0.685 119.677 120.400 -0.062 0.000 2.269 120 D HA 0.100 4.249 4.640 -0.817 0.000 0.208 120 D C 1.515 177.797 176.300 -0.031 0.000 0.963 120 D CA 1.314 55.288 54.000 -0.042 0.000 0.864 120 D CB -0.239 40.529 40.800 -0.052 0.000 0.936 120 D HN 0.562 nan 8.370 nan 0.000 0.505 121 G N 0.387 109.168 108.800 -0.033 0.000 2.198 121 G HA2 -0.283 3.187 3.960 -0.817 0.000 0.260 121 G HA3 -0.283 3.187 3.960 -0.817 0.000 0.260 121 G C 0.740 175.632 174.900 -0.014 0.000 1.025 121 G CA 0.456 45.542 45.100 -0.023 0.000 0.769 121 G HN 0.428 nan 8.290 nan 0.000 0.507 122 L N -0.737 120.480 121.223 -0.009 0.000 2.858 122 L HA 0.285 4.135 4.340 -0.817 0.000 0.251 122 L C 1.124 177.993 176.870 -0.002 0.000 1.149 122 L CA -0.638 54.194 54.840 -0.014 0.000 0.955 122 L CB 0.244 42.283 42.059 -0.034 0.000 1.289 122 L HN 0.397 nan 8.230 nan 0.000 0.542 123 H N 2.655 121.685 119.070 -0.067 0.000 2.928 123 H HA 0.008 4.073 4.556 -0.819 0.000 0.338 123 H C -1.337 173.964 175.328 -0.045 0.000 1.047 123 H CA -0.787 55.225 56.048 -0.061 0.000 1.435 123 H CB 1.111 30.831 29.762 -0.071 0.000 1.428 123 H HN -0.120 nan 8.280 nan 0.000 0.590 124 P HA -0.247 nan 4.420 nan 0.000 0.216 124 P C 1.409 178.743 177.300 0.057 0.000 1.150 124 P CA 2.112 65.157 63.100 -0.091 0.000 0.843 124 P CB -0.031 31.567 31.700 -0.170 0.000 0.787 125 T N -2.283 112.432 114.554 0.268 0.000 2.867 125 T HA -0.085 3.775 4.350 -0.817 0.000 0.268 125 T C 1.769 176.528 174.700 0.100 0.000 1.057 125 T CA 1.208 63.418 62.100 0.184 0.000 1.136 125 T CB -0.830 68.142 68.868 0.174 0.000 0.874 125 T HN -0.054 nan 8.240 nan 0.000 0.466 126 N N 1.215 119.983 118.700 0.113 0.000 2.216 126 N HA 0.102 4.352 4.740 -0.817 0.000 0.183 126 N C 1.930 177.452 175.510 0.020 0.000 1.017 126 N CA 0.923 53.995 53.050 0.038 0.000 0.861 126 N CB -0.432 38.069 38.487 0.023 0.000 0.986 126 N HN 0.414 nan 8.380 nan 0.000 0.428 127 L N 0.291 121.528 121.223 0.022 0.000 2.141 127 L HA -0.033 3.817 4.340 -0.817 0.000 0.209 127 L C 2.331 179.201 176.870 -0.001 0.000 1.094 127 L CA 1.064 55.904 54.840 0.000 0.000 0.763 127 L CB -0.572 41.480 42.059 -0.011 0.000 0.908 127 L HN 0.195 nan 8.230 nan 0.000 0.437 128 G N -0.512 108.293 108.800 0.008 0.000 2.403 128 G HA2 -0.180 3.289 3.960 -0.817 0.000 0.216 128 G HA3 -0.180 3.289 3.960 -0.817 0.000 0.216 128 G C 1.731 176.633 174.900 0.003 0.000 1.154 128 G CA 0.133 45.236 45.100 0.005 0.000 0.784 128 G HN 0.238 nan 8.290 nan 0.000 0.538 129 R N -0.621 119.882 120.500 0.005 0.000 2.096 129 R HA 0.002 3.852 4.340 -0.817 0.000 0.235 129 R C 2.411 178.707 176.300 -0.007 0.000 1.127 129 R CA 1.014 57.112 56.100 -0.002 0.000 0.968 129 R CB -0.414 29.884 30.300 -0.004 0.000 0.861 129 R HN 0.370 nan 8.270 nan 0.000 0.440 130 L N 0.590 121.807 121.223 -0.009 0.000 2.046 130 L HA -0.143 3.707 4.340 -0.817 0.000 0.208 130 L C 1.930 178.793 176.870 -0.012 0.000 1.077 130 L CA 1.599 56.431 54.840 -0.014 0.000 0.747 130 L CB -0.321 41.727 42.059 -0.019 0.000 0.896 130 L HN -0.088 nan 8.230 nan 0.000 0.432 131 V N -0.209 119.699 119.914 -0.010 0.000 2.287 131 V HA -0.303 3.326 4.120 -0.817 0.000 0.248 131 V C 2.502 178.591 176.094 -0.008 0.000 1.053 131 V CA 2.203 64.498 62.300 -0.009 0.000 1.027 131 V CB -0.609 31.210 31.823 -0.007 0.000 0.646 131 V HN 0.460 nan 8.190 nan 0.000 0.447 132 L N -0.110 121.109 121.223 -0.006 0.000 2.418 132 L HA 0.248 4.098 4.340 -0.817 0.000 0.218 132 L C 1.703 178.569 176.870 -0.007 0.000 1.125 132 L CA 0.953 55.789 54.840 -0.006 0.000 0.835 132 L CB -0.367 41.690 42.059 -0.004 0.000 0.953 132 L HN 0.599 nan 8.230 nan 0.000 0.454 133 G N 0.078 108.873 108.800 -0.008 0.000 2.130 133 G HA2 -0.217 3.253 3.960 -0.817 0.000 0.216 133 G HA3 -0.217 3.253 3.960 -0.817 0.000 0.216 133 G C 0.179 175.073 174.900 -0.008 0.000 0.999 133 G CA 0.023 45.117 45.100 -0.009 0.000 0.686 133 G HN 0.220 nan 8.290 nan 0.000 0.515 134 T N 2.450 116.998 114.554 -0.009 0.000 2.771 134 T HA 0.515 4.375 4.350 -0.817 0.000 0.291 134 T C -2.092 172.601 174.700 -0.011 0.000 0.954 134 T CA -0.771 61.324 62.100 -0.009 0.000 1.045 134 T CB 1.754 70.617 68.868 -0.008 0.000 0.917 134 T HN 0.086 nan 8.240 nan 0.000 0.484 135 P HA 0.445 nan 4.420 nan 0.000 0.264 135 P C -0.930 176.360 177.300 -0.016 0.000 1.193 135 P CA -0.010 63.082 63.100 -0.013 0.000 0.763 135 P CB 0.443 32.138 31.700 -0.010 0.000 0.810 136 A N 4.356 127.165 122.820 -0.018 0.000 2.566 136 A HA 0.641 4.471 4.320 -0.817 0.000 0.290 136 A C -3.003 174.567 177.584 -0.024 0.000 1.071 136 A CA -1.437 50.586 52.037 -0.022 0.000 0.658 136 A CB 0.117 19.104 19.000 -0.022 0.000 1.285 136 A HN 0.237 nan 8.150 nan 0.000 0.427 137 P HA 0.317 nan 4.420 nan 0.000 0.265 137 P C -0.879 176.404 177.300 -0.028 0.000 1.187 137 P CA 0.220 63.305 63.100 -0.025 0.000 0.766 137 P CB 0.186 31.866 31.700 -0.033 0.000 0.820 138 L N 4.842 126.045 121.223 -0.034 0.000 2.342 138 L HA 0.499 4.349 4.340 -0.817 0.000 0.271 138 L C -2.246 174.592 176.870 -0.053 0.000 1.008 138 L CA -2.787 52.021 54.840 -0.053 0.000 0.818 138 L CB 1.059 43.065 42.059 -0.089 0.000 1.296 138 L HN 0.198 nan 8.230 nan 0.000 0.427 139 P HA 0.092 nan 4.420 nan 0.000 0.268 139 P C 0.585 177.849 177.300 -0.060 0.000 1.204 139 P CA -0.133 62.940 63.100 -0.045 0.000 0.768 139 P CB 0.620 32.295 31.700 -0.042 0.000 0.842 140 C N 1.777 121.066 119.300 -0.019 0.000 2.457 140 C HA -0.097 3.873 4.460 -0.817 0.000 0.278 140 C C 2.634 177.631 174.990 0.013 0.000 1.309 140 C CA 1.337 60.370 59.018 0.025 0.000 1.735 140 C CB -1.645 26.152 27.740 0.095 0.000 1.992 140 C HN 0.585 nan 8.230 nan 0.000 0.493 141 T N 1.926 116.486 114.554 0.009 0.000 2.674 141 T HA -0.095 3.764 4.350 -0.817 0.000 0.265 141 T C -0.294 174.395 174.700 -0.018 0.000 1.039 141 T CA 1.794 63.905 62.100 0.019 0.000 1.150 141 T CB -1.469 67.409 68.868 0.017 0.000 0.864 141 T HN 0.372 nan 8.240 nan 0.000 0.427 142 P HA -0.072 nan 4.420 nan 0.000 0.215 142 P C 1.572 178.790 177.300 -0.137 0.000 1.157 142 P CA 1.253 64.310 63.100 -0.071 0.000 0.874 142 P CB -0.047 31.612 31.700 -0.069 0.000 0.790 143 R N -0.885 119.457 120.500 -0.262 0.000 2.083 143 R HA -0.098 3.752 4.340 -0.817 0.000 0.237 143 R C 2.533 178.529 176.300 -0.508 0.000 1.137 143 R CA 1.777 57.538 56.100 -0.564 0.000 0.951 143 R CB -1.443 28.206 30.300 -1.086 0.000 0.851 143 R HN 0.249 nan 8.270 nan 0.000 0.434 144 G N 1.170 109.848 108.800 -0.204 0.000 2.446 144 G HA2 -0.253 3.217 3.960 -0.817 0.000 0.217 144 G HA3 -0.253 3.217 3.960 -0.817 0.000 0.217 144 G C 1.449 176.445 174.900 0.159 0.000 1.168 144 G CA 0.812 46.039 45.100 0.212 0.000 0.771 144 G HN 0.183 nan 8.290 nan 0.000 0.551 145 I N 0.287 120.893 120.570 0.060 0.000 2.127 145 I HA -0.206 3.474 4.170 -0.817 0.000 0.241 145 I C 2.816 178.958 176.117 0.042 0.000 1.075 145 I CA 0.821 62.147 61.300 0.043 0.000 1.334 145 I CB -0.404 37.601 38.000 0.008 0.000 1.040 145 I HN 0.044 nan 8.210 nan 0.000 0.405 146 V N 0.162 120.087 119.914 0.017 0.000 2.343 146 V HA -0.334 3.296 4.120 -0.817 0.000 0.247 146 V C 2.492 178.640 176.094 0.089 0.000 1.051 146 V CA 2.087 64.401 62.300 0.023 0.000 1.036 146 V CB -0.956 30.857 31.823 -0.016 0.000 0.654 146 V HN 0.512 nan 8.190 nan 0.000 0.451 147 H N -0.643 118.455 119.070 0.047 0.000 2.389 147 H HA -0.081 4.023 4.556 -0.753 0.000 0.299 147 H C 2.385 177.808 175.328 0.158 0.000 1.081 147 H CA 1.582 57.719 56.048 0.148 0.000 1.345 147 H CB 0.171 30.144 29.762 0.352 0.000 1.393 147 H HN 0.294 nan 8.280 nan 0.000 0.520 148 L N 0.705 122.041 121.223 0.188 0.000 2.017 148 L HA -0.193 3.657 4.340 -0.817 0.000 0.208 148 L C 2.512 179.453 176.870 0.118 0.000 1.073 148 L CA 1.050 55.987 54.840 0.162 0.000 0.745 148 L CB -0.468 41.678 42.059 0.145 0.000 0.894 148 L HN 0.312 nan 8.230 nan 0.000 0.432 149 L N -0.510 120.738 121.223 0.042 0.000 1.989 149 L HA -0.284 3.566 4.340 -0.817 0.000 0.211 149 L C 2.858 179.723 176.870 -0.009 0.000 1.071 149 L CA 1.537 56.370 54.840 -0.011 0.000 0.749 149 L CB -0.580 41.461 42.059 -0.031 0.000 0.890 149 L HN 0.253 nan 8.230 nan 0.000 0.431 150 R N -0.442 120.040 120.500 -0.029 0.000 2.091 150 R HA -0.213 3.637 4.340 -0.817 0.000 0.238 150 R C 2.403 178.648 176.300 -0.092 0.000 1.136 150 R CA 1.440 57.505 56.100 -0.059 0.000 0.959 150 R CB -0.394 29.868 30.300 -0.063 0.000 0.856 150 R HN 0.141 nan 8.270 nan 0.000 0.437 151 R N 0.120 120.531 120.500 -0.149 0.000 2.193 151 R HA -0.121 3.729 4.340 -0.817 0.000 0.229 151 R C 0.769 176.960 176.300 -0.183 0.000 1.110 151 R CA 1.346 57.332 56.100 -0.190 0.000 0.988 151 R CB -0.207 29.951 30.300 -0.238 0.000 0.871 151 R HN 0.261 nan 8.270 nan 0.000 0.458 152 Y N 0.866 121.102 120.300 -0.107 0.000 2.532 152 Y HA 0.156 4.211 4.550 -0.825 0.000 0.283 152 Y C -0.051 175.774 175.900 -0.125 0.000 1.181 152 Y CA -0.014 58.027 58.100 -0.098 0.000 1.256 152 Y CB 0.278 38.660 38.460 -0.130 0.000 1.112 152 Y HN 0.109 nan 8.280 nan 0.000 0.521 153 D N -0.045 120.345 120.400 -0.015 0.000 2.945 153 D HA -0.229 3.921 4.640 -0.817 0.000 0.225 153 D C -0.341 175.934 176.300 -0.042 0.000 1.158 153 D CA 0.777 54.761 54.000 -0.026 0.000 0.805 153 D CB -1.474 39.321 40.800 -0.009 0.000 1.098 153 D HN 0.353 nan 8.370 nan 0.000 0.426 154 I N 0.919 121.443 120.570 -0.076 0.000 2.352 154 I HA 0.028 3.708 4.170 -0.817 0.000 0.290 154 I C 0.912 176.998 176.117 -0.053 0.000 1.036 154 I CA -0.166 61.073 61.300 -0.102 0.000 1.336 154 I CB 1.023 38.916 38.000 -0.179 0.000 1.407 154 I HN -0.195 nan 8.210 nan 0.000 0.497 155 S N 6.425 122.105 115.700 -0.034 0.000 2.552 155 S HA 0.131 4.111 4.470 -0.817 0.000 0.289 155 S C 1.196 175.786 174.600 -0.016 0.000 1.304 155 S CA -0.350 57.840 58.200 -0.018 0.000 1.063 155 S CB 0.909 64.104 63.200 -0.007 0.000 0.848 155 S HN 0.405 nan 8.310 nan 0.000 0.499 156 I N 1.490 122.054 120.570 -0.010 0.000 2.899 156 I HA 0.153 3.833 4.170 -0.817 0.000 0.257 156 I C 1.483 177.600 176.117 0.001 0.000 1.115 156 I CA 0.305 61.602 61.300 -0.005 0.000 1.451 156 I CB -1.511 36.487 38.000 -0.004 0.000 1.251 156 I HN 0.611 nan 8.210 nan 0.000 0.456 157 A N 0.986 123.806 122.820 0.000 0.000 2.548 157 A HA 0.360 4.190 4.320 -0.817 0.000 0.247 157 A C 1.497 179.083 177.584 0.003 0.000 1.067 157 A CA 0.939 52.977 52.037 0.001 0.000 0.757 157 A CB -0.615 18.385 19.000 0.000 0.000 0.996 157 A HN 0.869 nan 8.150 nan 0.000 0.504 158 G N 1.075 109.877 108.800 0.003 0.000 2.184 158 G HA2 0.086 3.556 3.960 -0.817 0.000 0.264 158 G HA3 0.086 3.556 3.960 -0.817 0.000 0.264 158 G C 0.660 175.571 174.900 0.017 0.000 0.975 158 G CA 0.639 45.741 45.100 0.004 0.000 0.642 158 G HN 2.244 nan 8.290 nan 0.000 0.536 159 A N 0.011 122.846 122.820 0.024 0.000 2.407 159 A HA 0.559 4.389 4.320 -0.817 0.000 0.248 159 A C 0.213 177.855 177.584 0.097 0.000 1.082 159 A CA 0.427 52.491 52.037 0.045 0.000 0.785 159 A CB 0.172 19.186 19.000 0.024 0.000 1.020 159 A HN 0.849 nan 8.150 nan 0.000 0.489 160 H N 2.068 121.128 119.070 -0.016 0.000 2.690 160 H HA 0.470 4.536 4.556 -0.818 0.000 0.289 160 H C -1.101 174.215 175.328 -0.020 0.000 1.089 160 H CA -0.644 55.394 56.048 -0.017 0.000 1.299 160 H CB 0.488 30.241 29.762 -0.016 0.000 1.405 160 H HN 0.358 nan 8.280 nan 0.000 0.463 161 V N 6.774 126.781 119.914 0.155 0.000 2.407 161 V HA 0.100 3.730 4.120 -0.817 0.000 0.278 161 V C -0.007 176.075 176.094 -0.019 0.000 1.037 161 V CA -0.711 61.597 62.300 0.014 0.000 0.900 161 V CB 1.383 33.220 31.823 0.023 0.000 0.983 161 V HN 0.497 nan 8.190 nan 0.000 0.459 162 V N 6.206 126.045 119.914 -0.124 0.000 2.350 162 V HA 0.338 3.968 4.120 -0.817 0.000 0.276 162 V C -0.007 176.054 176.094 -0.055 0.000 1.028 162 V CA -0.429 61.808 62.300 -0.105 0.000 0.860 162 V CB 1.705 33.421 31.823 -0.179 0.000 0.990 162 V HN 0.627 nan 8.190 nan 0.000 0.453 163 V N 7.142 127.043 119.914 -0.022 0.000 2.370 163 V HA 0.459 4.088 4.120 -0.817 0.000 0.279 163 V C -0.020 176.068 176.094 -0.009 0.000 1.029 163 V CA -0.350 61.944 62.300 -0.010 0.000 0.870 163 V CB 1.502 33.329 31.823 0.007 0.000 0.984 163 V HN 0.670 nan 8.190 nan 0.000 0.451 164 I N 4.782 125.347 120.570 -0.008 0.000 2.328 164 I HA 0.779 4.459 4.170 -0.817 0.000 0.287 164 I C 0.666 176.796 176.117 0.023 0.000 1.012 164 I CA -0.078 61.221 61.300 -0.001 0.000 1.195 164 I CB 1.183 39.179 38.000 -0.007 0.000 1.350 164 I HN 0.844 nan 8.210 nan 0.000 0.464 165 G N 5.286 114.116 108.800 0.050 0.000 2.592 165 G HA2 -0.041 3.429 3.960 -0.817 0.000 0.685 165 G HA3 -0.041 3.429 3.960 -0.817 0.000 0.685 165 G C -0.361 174.578 174.900 0.064 0.000 1.278 165 G CA -0.961 44.176 45.100 0.061 0.000 0.822 165 G HN 0.875 nan 8.290 nan 0.000 0.652 166 R N 0.816 121.350 120.500 0.057 0.000 2.668 166 R HA 0.522 4.372 4.340 -0.817 0.000 0.435 166 R C 0.856 177.160 176.300 0.007 0.000 1.059 166 R CA -0.054 56.067 56.100 0.034 0.000 1.073 166 R CB 0.607 30.924 30.300 0.027 0.000 1.401 166 R HN 1.263 nan 8.270 nan 0.000 0.590 167 G N 0.690 109.494 108.800 0.007 0.000 2.484 167 G HA2 0.149 3.619 3.960 -0.817 0.000 0.235 167 G HA3 0.149 3.619 3.960 -0.817 0.000 0.235 167 G C 1.095 175.989 174.900 -0.010 0.000 1.282 167 G CA -0.077 45.021 45.100 -0.003 0.000 0.857 167 G HN 0.202 nan 8.290 nan 0.000 0.571 168 V N -0.070 119.833 119.914 -0.018 0.000 2.970 168 V HA -0.024 3.606 4.120 -0.817 0.000 0.260 168 V C 2.176 178.256 176.094 -0.024 0.000 1.100 168 V CA 2.049 64.335 62.300 -0.023 0.000 1.122 168 V CB -0.748 31.057 31.823 -0.030 0.000 0.721 168 V HN 0.847 nan 8.190 nan 0.000 0.483 169 T N -3.560 110.980 114.554 -0.023 0.000 3.040 169 T HA 0.288 4.148 4.350 -0.817 0.000 0.250 169 T C 1.097 175.786 174.700 -0.019 0.000 1.058 169 T CA 0.877 62.963 62.100 -0.024 0.000 0.988 169 T CB 0.738 69.588 68.868 -0.029 0.000 0.993 169 T HN 0.336 nan 8.240 nan 0.000 0.519 170 V N 0.689 120.596 119.914 -0.012 0.000 4.508 170 V HA 0.472 4.102 4.120 -0.817 0.000 0.169 170 V C 2.813 178.904 176.094 -0.005 0.000 1.084 170 V CA 0.452 62.748 62.300 -0.007 0.000 1.371 170 V CB -0.968 30.856 31.823 0.001 0.000 1.878 170 V HN 0.343 nan 8.190 nan 0.000 0.506 171 G N -0.117 108.685 108.800 0.003 0.000 2.469 171 G HA2 -0.285 3.185 3.960 -0.817 0.000 0.219 171 G HA3 -0.285 3.185 3.960 -0.817 0.000 0.219 171 G C 1.623 176.528 174.900 0.008 0.000 1.150 171 G CA 1.463 46.569 45.100 0.009 0.000 0.763 171 G HN 0.343 nan 8.290 nan 0.000 0.561 172 R N 0.607 121.109 120.500 0.004 0.000 2.061 172 R HA -0.028 3.822 4.340 -0.817 0.000 0.230 172 R C 0.153 176.449 176.300 -0.007 0.000 1.140 172 R CA 1.528 57.628 56.100 0.000 0.000 0.940 172 R CB -0.546 29.749 30.300 -0.007 0.000 0.839 172 R HN 0.337 nan 8.270 nan 0.000 0.429 173 P HA -0.154 nan 4.420 nan 0.000 0.220 173 P C 1.275 178.562 177.300 -0.022 0.000 1.148 173 P CA 0.871 63.959 63.100 -0.020 0.000 0.803 173 P CB -0.018 31.666 31.700 -0.027 0.000 0.782 174 L N 0.775 121.987 121.223 -0.018 0.000 2.046 174 L HA -0.007 3.843 4.340 -0.817 0.000 0.208 174 L C 2.514 179.378 176.870 -0.011 0.000 1.077 174 L CA 2.348 57.176 54.840 -0.019 0.000 0.747 174 L CB -1.707 40.343 42.059 -0.013 0.000 0.896 174 L HN -0.030 nan 8.230 nan 0.000 0.432 175 G N -0.469 108.329 108.800 -0.002 0.000 2.442 175 G HA2 -0.261 3.209 3.960 -0.817 0.000 0.219 175 G HA3 -0.261 3.209 3.960 -0.817 0.000 0.219 175 G C 1.621 176.519 174.900 -0.002 0.000 1.141 175 G CA 1.205 46.307 45.100 0.004 0.000 0.763 175 G HN 0.447 nan 8.290 nan 0.000 0.554 176 L N -0.669 120.550 121.223 -0.008 0.000 2.056 176 L HA 0.027 3.877 4.340 -0.817 0.000 0.207 176 L C 2.695 179.555 176.870 -0.016 0.000 1.078 176 L CA 0.392 55.225 54.840 -0.011 0.000 0.749 176 L CB -0.359 41.692 42.059 -0.014 0.000 0.901 176 L HN 0.212 nan 8.230 nan 0.000 0.433 177 L N -0.202 121.007 121.223 -0.023 0.000 2.017 177 L HA -0.189 3.661 4.340 -0.817 0.000 0.208 177 L C 2.264 179.120 176.870 -0.023 0.000 1.073 177 L CA 1.683 56.505 54.840 -0.031 0.000 0.745 177 L CB -0.345 41.685 42.059 -0.047 0.000 0.894 177 L HN 0.107 nan 8.230 nan 0.000 0.432 178 L N -1.538 119.675 121.223 -0.016 0.000 2.362 178 L HA -0.156 3.694 4.340 -0.817 0.000 0.219 178 L C 1.930 178.796 176.870 -0.006 0.000 1.134 178 L CA 1.296 56.131 54.840 -0.009 0.000 0.807 178 L CB -0.433 41.624 42.059 -0.002 0.000 0.927 178 L HN 0.281 nan 8.230 nan 0.000 0.447 179 T N -1.308 113.242 114.554 -0.007 0.000 3.023 179 T HA 0.140 3.999 4.350 -0.817 0.000 0.253 179 T C 0.898 175.593 174.700 -0.008 0.000 1.038 179 T CA -0.370 61.726 62.100 -0.006 0.000 0.962 179 T CB 0.144 69.009 68.868 -0.004 0.000 1.018 179 T HN 0.137 nan 8.240 nan 0.000 0.521 180 R N 1.264 121.758 120.500 -0.010 0.000 2.756 180 R HA 0.189 4.038 4.340 -0.817 0.000 0.264 180 R C 1.406 177.701 176.300 -0.008 0.000 1.026 180 R CA 0.013 56.107 56.100 -0.010 0.000 1.121 180 R CB 0.517 30.809 30.300 -0.013 0.000 0.999 180 R HN 0.237 nan 8.270 nan 0.000 0.449 181 R N 0.553 121.049 120.500 -0.007 0.000 2.152 181 R HA -0.122 3.728 4.340 -0.817 0.000 0.232 181 R C 2.041 178.339 176.300 -0.003 0.000 1.117 181 R CA 1.759 57.856 56.100 -0.005 0.000 0.981 181 R CB -0.097 30.200 30.300 -0.005 0.000 0.870 181 R HN 0.685 nan 8.270 nan 0.000 0.451 182 S N -0.105 115.592 115.700 -0.004 0.000 2.515 182 S HA -0.031 3.949 4.470 -0.817 0.000 0.231 182 S C 1.235 175.835 174.600 0.000 0.000 0.987 182 S CA 0.772 58.972 58.200 -0.001 0.000 0.936 182 S CB 0.197 63.397 63.200 -0.001 0.000 0.766 182 S HN 0.218 nan 8.310 nan 0.000 0.528 183 E N 1.384 121.582 120.200 -0.003 0.000 2.290 183 E HA 0.289 4.149 4.350 -0.817 0.000 0.195 183 E C 0.441 177.040 176.600 -0.002 0.000 0.938 183 E CA 0.146 56.544 56.400 -0.003 0.000 1.018 183 E CB -0.148 29.548 29.700 -0.007 0.000 1.042 183 E HN 0.492 nan 8.360 nan 0.000 0.483 184 N N -0.596 118.102 118.700 -0.003 0.000 2.862 184 N HA -0.172 4.078 4.740 -0.817 0.000 0.248 184 N C -1.084 174.424 175.510 -0.002 0.000 1.116 184 N CA 0.037 53.085 53.050 -0.004 0.000 0.727 184 N CB -0.701 37.784 38.487 -0.004 0.000 1.083 184 N HN 0.206 nan 8.380 nan 0.000 0.555 185 A N 0.151 122.972 122.820 0.001 0.000 2.293 185 A HA 0.567 4.397 4.320 -0.817 0.000 0.302 185 A C 0.450 178.039 177.584 0.008 0.000 1.119 185 A CA 0.096 52.139 52.037 0.010 0.000 0.823 185 A CB 0.852 19.861 19.000 0.016 0.000 1.097 185 A HN 0.227 nan 8.150 nan 0.000 0.491 186 T N 1.331 115.892 114.554 0.011 0.000 2.856 186 T HA 0.485 4.345 4.350 -0.817 0.000 0.292 186 T C -0.372 174.368 174.700 0.066 0.000 0.980 186 T CA -0.007 62.085 62.100 -0.013 0.000 1.091 186 T CB 0.605 69.407 68.868 -0.110 0.000 0.936 186 T HN 0.451 nan 8.240 nan 0.000 0.503 187 V N 3.737 123.682 119.914 0.052 0.000 2.525 187 V HA 0.356 3.986 4.120 -0.817 0.000 0.299 187 V C 0.133 176.286 176.094 0.098 0.000 1.034 187 V CA -0.903 61.453 62.300 0.093 0.000 0.863 187 V CB 2.039 33.889 31.823 0.046 0.000 0.999 187 V HN 0.929 nan 8.190 nan 0.000 0.423 188 T N 6.622 121.274 114.554 0.163 0.000 2.733 188 T HA 0.545 4.405 4.350 -0.817 0.000 0.294 188 T C -0.126 174.604 174.700 0.050 0.000 0.956 188 T CA -0.182 61.990 62.100 0.121 0.000 0.987 188 T CB 0.419 69.407 68.868 0.201 0.000 0.920 188 T HN 0.371 nan 8.240 nan 0.000 0.470 189 L N 3.913 125.158 121.223 0.037 0.000 2.261 189 L HA 0.435 4.285 4.340 -0.817 0.000 0.289 189 L C -0.069 176.796 176.870 -0.008 0.000 1.059 189 L CA -0.670 54.193 54.840 0.039 0.000 0.816 189 L CB 0.307 42.410 42.059 0.073 0.000 1.191 189 L HN 0.668 nan 8.230 nan 0.000 0.431 190 C N 1.658 120.926 119.300 -0.054 0.000 2.595 190 C HA 0.890 4.860 4.460 -0.817 0.000 0.338 190 C C -0.033 174.866 174.990 -0.152 0.000 1.219 190 C CA -0.496 58.387 59.018 -0.224 0.000 1.811 190 C CB 1.366 29.019 27.740 -0.144 0.000 2.313 190 C HN 0.978 nan 8.230 nan 0.000 0.499 191 H N -2.966 116.106 119.070 0.003 0.000 2.888 191 H HA 0.331 4.396 4.556 -0.818 0.000 0.267 191 H C 0.620 175.951 175.328 0.004 0.000 1.482 191 H CA 0.131 56.181 56.048 0.003 0.000 1.165 191 H CB -0.423 29.340 29.762 0.002 0.000 1.866 191 H HN 0.434 nan 8.280 nan 0.000 0.599 192 T N -2.992 111.699 114.554 0.229 0.000 3.007 192 T HA 0.001 3.860 4.350 -0.817 0.000 0.270 192 T C 1.792 176.586 174.700 0.157 0.000 1.107 192 T CA 1.012 63.191 62.100 0.132 0.000 1.118 192 T CB -0.860 68.063 68.868 0.092 0.000 0.889 192 T HN 0.770 nan 8.240 nan 0.000 0.506 193 G N 0.812 109.841 108.800 0.381 0.000 2.813 193 G HA2 0.145 3.615 3.960 -0.817 0.000 0.209 193 G HA3 0.145 3.615 3.960 -0.817 0.000 0.209 193 G C 0.494 175.440 174.900 0.077 0.000 1.150 193 G CA -0.124 45.142 45.100 0.278 0.000 0.785 193 G HN 0.502 nan 8.290 nan 0.000 0.535 194 T N 1.885 116.374 114.554 -0.109 0.000 2.814 194 T HA 0.331 4.191 4.350 -0.817 0.000 0.297 194 T C 0.489 175.150 174.700 -0.065 0.000 0.956 194 T CA -0.168 61.830 62.100 -0.171 0.000 1.123 194 T CB 1.009 69.722 68.868 -0.257 0.000 0.902 194 T HN 0.206 nan 8.240 nan 0.000 0.528 195 R N 2.252 122.726 120.500 -0.042 0.000 2.500 195 R HA 0.208 4.058 4.340 -0.817 0.000 0.275 195 R C 0.195 176.478 176.300 -0.028 0.000 1.051 195 R CA -0.753 55.334 56.100 -0.022 0.000 1.088 195 R CB 0.311 30.605 30.300 -0.010 0.000 1.063 195 R HN 0.588 nan 8.270 nan 0.000 0.511 196 D N 1.537 121.926 120.400 -0.020 0.000 2.740 196 D HA -0.168 3.982 4.640 -0.817 0.000 0.231 196 D C 0.618 176.901 176.300 -0.028 0.000 1.194 196 D CA 0.240 54.228 54.000 -0.020 0.000 0.673 196 D CB -0.165 40.626 40.800 -0.015 0.000 0.995 196 D HN 0.394 nan 8.370 nan 0.000 0.411 197 L N 1.787 122.990 121.223 -0.033 0.000 2.012 197 L HA -0.038 3.812 4.340 -0.817 0.000 0.210 197 L C -0.801 176.046 176.870 -0.038 0.000 1.073 197 L CA 2.168 56.983 54.840 -0.041 0.000 0.748 197 L CB -1.079 40.957 42.059 -0.038 0.000 0.891 197 L HN 0.199 nan 8.230 nan 0.000 0.431 198 P HA -0.131 nan 4.420 nan 0.000 0.218 198 P C 1.539 178.819 177.300 -0.032 0.000 1.148 198 P CA 1.860 64.941 63.100 -0.031 0.000 0.822 198 P CB -0.223 31.462 31.700 -0.025 0.000 0.784 199 A N -0.896 121.908 122.820 -0.026 0.000 1.972 199 A HA -0.152 3.678 4.320 -0.817 0.000 0.219 199 A C 2.152 179.723 177.584 -0.022 0.000 1.169 199 A CA 1.434 53.459 52.037 -0.020 0.000 0.635 199 A CB -1.514 17.478 19.000 -0.013 0.000 0.810 199 A HN 0.150 nan 8.150 nan 0.000 0.446 200 L N -0.763 120.441 121.223 -0.032 0.000 2.145 200 L HA -0.074 3.776 4.340 -0.817 0.000 0.201 200 L C 2.977 179.794 176.870 -0.089 0.000 1.075 200 L CA 1.550 56.366 54.840 -0.040 0.000 0.773 200 L CB -0.747 41.289 42.059 -0.037 0.000 0.936 200 L HN 0.582 nan 8.230 nan 0.000 0.451 201 T N -2.657 111.847 114.554 -0.084 0.000 2.867 201 T HA -0.204 3.656 4.350 -0.817 0.000 0.268 201 T C 1.975 176.612 174.700 -0.105 0.000 1.057 201 T CA 0.791 62.828 62.100 -0.105 0.000 1.136 201 T CB -0.298 68.524 68.868 -0.076 0.000 0.874 201 T HN 0.103 nan 8.240 nan 0.000 0.466 202 R N 1.051 121.507 120.500 -0.075 0.000 2.241 202 R HA 0.037 3.887 4.340 -0.817 0.000 0.224 202 R C 2.568 178.831 176.300 -0.063 0.000 1.101 202 R CA 1.161 57.225 56.100 -0.060 0.000 0.995 202 R CB -0.207 30.069 30.300 -0.040 0.000 0.870 202 R HN 0.623 nan 8.270 nan 0.000 0.463 203 Q N -0.844 118.904 119.800 -0.086 0.000 2.402 203 Q HA 0.197 4.047 4.340 -0.817 0.000 0.206 203 Q C 0.043 175.955 176.000 -0.147 0.000 0.919 203 Q CA 0.136 55.900 55.803 -0.064 0.000 0.923 203 Q CB 0.665 29.407 28.738 0.006 0.000 1.048 203 Q HN 0.202 nan 8.270 nan 0.000 0.515 204 A N 1.353 124.023 122.820 -0.250 0.000 2.440 204 A HA 0.014 3.844 4.320 -0.817 0.000 0.251 204 A C 0.266 177.773 177.584 -0.128 0.000 1.089 204 A CA -0.283 51.578 52.037 -0.293 0.000 0.779 204 A CB 0.343 19.180 19.000 -0.271 0.000 1.022 204 A HN 0.105 nan 8.150 nan 0.000 0.492 205 D N 0.951 121.304 120.400 -0.079 0.000 2.194 205 D HA 0.053 4.203 4.640 -0.817 0.000 0.204 205 D C 0.155 176.424 176.300 -0.050 0.000 0.964 205 D CA 1.534 55.513 54.000 -0.035 0.000 0.846 205 D CB 0.146 40.947 40.800 0.002 0.000 0.962 205 D HN 0.561 nan 8.370 nan 0.000 0.490 206 I N 0.863 121.391 120.570 -0.070 0.000 2.571 206 I HA 0.165 3.844 4.170 -0.817 0.000 0.289 206 I C -0.910 175.155 176.117 -0.087 0.000 1.115 206 I CA -0.755 60.502 61.300 -0.071 0.000 1.045 206 I CB 3.043 41.012 38.000 -0.053 0.000 1.238 206 I HN -0.406 nan 8.210 nan 0.000 0.424 207 V N 6.604 126.466 119.914 -0.087 0.000 2.398 207 V HA 0.408 4.038 4.120 -0.817 0.000 0.286 207 V C -0.109 175.947 176.094 -0.063 0.000 1.026 207 V CA -0.731 61.519 62.300 -0.082 0.000 0.868 207 V CB 2.003 33.775 31.823 -0.084 0.000 0.982 207 V HN 0.406 nan 8.190 nan 0.000 0.443 208 V N 4.305 124.191 119.914 -0.047 0.000 2.328 208 V HA 0.603 4.233 4.120 -0.817 0.000 0.278 208 V C 0.537 176.620 176.094 -0.018 0.000 1.021 208 V CA -0.519 61.763 62.300 -0.030 0.000 0.838 208 V CB 1.431 33.242 31.823 -0.020 0.000 0.999 208 V HN 0.963 nan 8.190 nan 0.000 0.447 209 A N 4.374 127.187 122.820 -0.011 0.000 2.391 209 A HA 0.751 4.581 4.320 -0.817 0.000 0.316 209 A C 0.616 178.210 177.584 0.017 0.000 1.381 209 A CA 0.133 52.173 52.037 0.005 0.000 0.998 209 A CB 0.360 19.368 19.000 0.014 0.000 1.147 209 A HN 1.321 nan 8.150 nan 0.000 0.545 210 A N 2.711 125.541 122.820 0.018 0.000 2.992 210 A HA 0.476 4.306 4.320 -0.817 0.000 0.263 210 A C 0.554 178.153 177.584 0.025 0.000 0.928 210 A CA 0.322 52.371 52.037 0.021 0.000 1.061 210 A CB -0.234 18.775 19.000 0.016 0.000 1.173 210 A HN 1.414 nan 8.150 nan 0.000 0.482 211 V N -3.479 116.452 119.914 0.028 0.000 3.635 211 V HA 0.480 4.110 4.120 -0.817 0.000 0.266 211 V C 1.321 177.431 176.094 0.028 0.000 1.316 211 V CA 0.356 62.675 62.300 0.032 0.000 1.060 211 V CB -0.702 31.142 31.823 0.035 0.000 0.820 211 V HN 1.618 nan 8.190 nan 0.000 0.447 212 G N 1.081 109.897 108.800 0.026 0.000 2.298 212 G HA2 -0.158 3.312 3.960 -0.817 0.000 0.287 212 G HA3 -0.158 3.312 3.960 -0.817 0.000 0.287 212 G C -0.213 174.698 174.900 0.018 0.000 1.075 212 G CA 0.312 45.424 45.100 0.020 0.000 0.960 212 G HN 0.931 nan 8.290 nan 0.000 0.502 213 V N 0.211 120.140 119.914 0.024 0.000 2.419 213 V HA 0.724 4.354 4.120 -0.817 0.000 0.287 213 V C 0.785 176.894 176.094 0.026 0.000 1.017 213 V CA -0.736 61.577 62.300 0.023 0.000 0.844 213 V CB 1.396 33.238 31.823 0.031 0.000 1.011 213 V HN 1.494 nan 8.190 nan 0.000 0.429 214 A N 3.610 126.424 122.820 -0.010 0.000 2.563 214 A HA 0.164 3.994 4.320 -0.817 0.000 0.256 214 A C 0.938 178.543 177.584 0.034 0.000 1.056 214 A CA 0.940 52.934 52.037 -0.072 0.000 0.775 214 A CB -1.083 17.825 19.000 -0.154 0.000 0.973 214 A HN 1.270 nan 8.150 nan 0.000 0.516 215 H N 0.131 119.224 119.070 0.038 0.000 2.861 215 H HA -0.172 3.893 4.556 -0.818 0.000 0.289 215 H C 1.077 176.463 175.328 0.096 0.000 1.176 215 H CA 0.274 56.366 56.048 0.074 0.000 1.146 215 H CB -0.853 28.948 29.762 0.064 0.000 1.330 215 H HN 0.649 nan 8.280 nan 0.000 0.379 216 L N 0.342 121.667 121.223 0.170 0.000 2.042 216 L HA -0.089 3.761 4.340 -0.817 0.000 0.210 216 L C 1.080 178.001 176.870 0.085 0.000 1.076 216 L CA 1.729 56.632 54.840 0.104 0.000 0.749 216 L CB -0.446 41.653 42.059 0.066 0.000 0.893 216 L HN 0.284 nan 8.230 nan 0.000 0.432 217 L N 1.505 122.779 121.223 0.084 0.000 2.325 217 L HA 0.211 4.061 4.340 -0.817 0.000 0.284 217 L C 0.254 177.154 176.870 0.051 0.000 1.089 217 L CA 0.149 55.016 54.840 0.045 0.000 0.836 217 L CB 0.731 42.803 42.059 0.022 0.000 1.184 217 L HN 0.273 nan 8.230 nan 0.000 0.444 218 T N 1.297 115.856 114.554 0.009 0.000 2.949 218 T HA 0.666 4.526 4.350 -0.817 0.000 0.287 218 T C 1.189 175.851 174.700 -0.065 0.000 1.034 218 T CA -0.291 61.782 62.100 -0.045 0.000 1.018 218 T CB 1.436 70.243 68.868 -0.100 0.000 1.135 218 T HN 0.530 nan 8.240 nan 0.000 0.532 219 A N 1.280 124.041 122.820 -0.098 0.000 1.908 219 A HA -0.157 3.673 4.320 -0.817 0.000 0.218 219 A C 2.021 179.568 177.584 -0.062 0.000 1.181 219 A CA 2.009 54.004 52.037 -0.071 0.000 0.627 219 A CB -1.251 17.706 19.000 -0.072 0.000 0.818 219 A HN 1.011 nan 8.150 nan 0.000 0.445 220 D N -0.583 119.776 120.400 -0.068 0.000 2.311 220 D HA -0.187 3.962 4.640 -0.817 0.000 0.212 220 D C 1.616 177.890 176.300 -0.045 0.000 0.972 220 D CA 1.357 55.326 54.000 -0.052 0.000 0.887 220 D CB -0.331 40.438 40.800 -0.050 0.000 0.915 220 D HN 0.566 nan 8.370 nan 0.000 0.497 221 M N 0.405 119.977 119.600 -0.047 0.000 2.502 221 M HA 0.110 4.100 4.480 -0.817 0.000 0.243 221 M C 0.011 176.280 176.300 -0.051 0.000 1.130 221 M CA 0.112 55.386 55.300 -0.044 0.000 1.055 221 M CB 1.316 33.894 32.600 -0.038 0.000 1.457 221 M HN -0.203 nan 8.290 nan 0.000 0.488 222 V N 0.854 120.735 119.914 -0.054 0.000 2.495 222 V HA 0.336 3.966 4.120 -0.817 0.000 0.298 222 V C 0.038 176.100 176.094 -0.054 0.000 1.031 222 V CA -1.029 61.234 62.300 -0.062 0.000 0.871 222 V CB 1.806 33.587 31.823 -0.071 0.000 0.988 222 V HN 0.256 nan 8.190 nan 0.000 0.432 223 R N 5.458 125.926 120.500 -0.054 0.000 2.489 223 R HA 0.193 4.043 4.340 -0.817 0.000 0.287 223 R C -2.399 173.878 176.300 -0.040 0.000 1.053 223 R CA -1.111 54.964 56.100 -0.042 0.000 1.036 223 R CB 0.598 30.874 30.300 -0.040 0.000 0.966 223 R HN 0.421 nan 8.270 nan 0.000 0.432 224 P HA -0.001 nan 4.420 nan 0.000 0.262 224 P C 0.243 177.528 177.300 -0.026 0.000 1.182 224 P CA 1.141 64.223 63.100 -0.030 0.000 0.761 224 P CB 0.777 32.464 31.700 -0.022 0.000 0.795 225 G N 1.619 110.400 108.800 -0.032 0.000 2.199 225 G HA2 -0.209 3.261 3.960 -0.817 0.000 0.254 225 G HA3 -0.209 3.261 3.960 -0.817 0.000 0.254 225 G C 0.511 175.410 174.900 -0.001 0.000 0.982 225 G CA 0.046 45.135 45.100 -0.018 0.000 0.632 225 G HN 0.859 nan 8.290 nan 0.000 0.529 226 A N 0.170 122.975 122.820 -0.024 0.000 2.406 226 A HA 0.765 4.595 4.320 -0.817 0.000 0.243 226 A C 0.894 178.462 177.584 -0.027 0.000 1.082 226 A CA 1.109 53.130 52.037 -0.028 0.000 0.786 226 A CB 0.429 19.396 19.000 -0.055 0.000 1.029 226 A HN 2.099 nan 8.150 nan 0.000 0.495 227 A N 0.765 123.567 122.820 -0.030 0.000 2.309 227 A HA 0.592 4.422 4.320 -0.817 0.000 0.298 227 A C -0.477 177.046 177.584 -0.101 0.000 1.165 227 A CA -0.379 51.628 52.037 -0.050 0.000 0.821 227 A CB 0.527 19.480 19.000 -0.080 0.000 1.102 227 A HN 1.124 nan 8.150 nan 0.000 0.500 228 V N 4.287 124.113 119.914 -0.147 0.000 2.483 228 V HA 0.324 3.954 4.120 -0.817 0.000 0.297 228 V C -0.633 175.371 176.094 -0.150 0.000 1.027 228 V CA -0.486 61.721 62.300 -0.156 0.000 0.855 228 V CB 1.500 33.200 31.823 -0.205 0.000 0.995 228 V HN 0.730 nan 8.190 nan 0.000 0.424 229 I N 3.730 124.243 120.570 -0.096 0.000 2.339 229 I HA 0.391 4.071 4.170 -0.817 0.000 0.290 229 I C -0.335 175.762 176.117 -0.034 0.000 0.994 229 I CA -0.113 61.148 61.300 -0.064 0.000 1.191 229 I CB 1.605 39.581 38.000 -0.041 0.000 1.343 229 I HN 0.608 nan 8.210 nan 0.000 0.458 230 D N 6.470 126.863 120.400 -0.011 0.000 2.427 230 D HA 0.310 4.460 4.640 -0.817 0.000 0.226 230 D C 0.307 176.632 176.300 0.042 0.000 1.076 230 D CA -0.149 53.867 54.000 0.026 0.000 0.849 230 D CB 1.692 42.529 40.800 0.062 0.000 1.052 230 D HN 0.239 nan 8.370 nan 0.000 0.515 231 V N 2.611 122.547 119.914 0.037 0.000 3.359 231 V HA 0.310 3.940 4.120 -0.817 0.000 0.245 231 V C 1.362 177.481 176.094 0.041 0.000 1.247 231 V CA 0.468 62.792 62.300 0.040 0.000 1.145 231 V CB 0.555 32.395 31.823 0.029 0.000 0.906 231 V HN 0.596 nan 8.190 nan 0.000 0.464 232 G N 1.335 110.159 108.800 0.039 0.000 2.406 232 G HA2 0.471 3.941 3.960 -0.817 0.000 0.251 232 G HA3 0.471 3.941 3.960 -0.817 0.000 0.251 232 G C -0.625 174.298 174.900 0.039 0.000 1.271 232 G CA 0.392 45.514 45.100 0.036 0.000 0.859 232 G HN 0.526 nan 8.290 nan 0.000 0.540 233 V N -0.167 119.765 119.914 0.031 0.000 2.841 233 V HA 0.905 4.535 4.120 -0.817 0.000 0.310 233 V C -0.202 175.900 176.094 0.012 0.000 1.090 233 V CA -0.804 61.510 62.300 0.023 0.000 0.930 233 V CB 1.526 33.368 31.823 0.031 0.000 1.014 233 V HN 1.082 nan 8.190 nan 0.000 0.425 234 S N 2.627 118.325 115.700 -0.003 0.000 2.568 234 S HA 0.770 4.750 4.470 -0.817 0.000 0.293 234 S C -0.551 174.039 174.600 -0.016 0.000 1.089 234 S CA -0.986 57.209 58.200 -0.008 0.000 0.945 234 S CB 2.056 65.247 63.200 -0.015 0.000 1.077 234 S HN 1.116 nan 8.310 nan 0.000 0.485 235 R N 1.188 121.683 120.500 -0.009 0.000 2.267 235 R HA 0.527 4.377 4.340 -0.817 0.000 0.319 235 R C -0.292 175.997 176.300 -0.020 0.000 1.067 235 R CA 0.277 56.371 56.100 -0.010 0.000 0.936 235 R CB 0.036 30.335 30.300 -0.001 0.000 1.006 235 R HN 0.830 nan 8.270 nan 0.000 0.452 236 T N 1.741 116.278 114.554 -0.029 0.000 2.708 236 T HA 0.331 4.191 4.350 -0.817 0.000 0.256 236 T C -0.832 173.854 174.700 -0.023 0.000 0.946 236 T CA -0.637 61.444 62.100 -0.033 0.000 1.039 236 T CB 0.928 69.763 68.868 -0.055 0.000 1.557 236 T HN 0.754 nan 8.240 nan 0.000 0.576 237 D N 0.054 120.440 120.400 -0.023 0.000 4.082 237 D HA 0.001 4.151 4.640 -0.817 0.000 0.255 237 D C -0.334 175.957 176.300 -0.015 0.000 1.427 237 D CA -0.389 53.601 54.000 -0.016 0.000 0.804 237 D CB -1.156 39.637 40.800 -0.010 0.000 1.364 237 D HN 0.625 nan 8.370 nan 0.000 0.809 238 D N 1.242 121.631 120.400 -0.018 0.000 2.715 238 D HA 0.014 4.164 4.640 -0.817 0.000 0.230 238 D C 1.139 177.422 176.300 -0.027 0.000 1.245 238 D CA 1.349 55.336 54.000 -0.023 0.000 1.229 238 D CB -1.182 39.602 40.800 -0.027 0.000 1.111 238 D HN 0.695 nan 8.370 nan 0.000 0.454 239 G N 0.059 108.846 108.800 -0.022 0.000 2.633 239 G HA2 -0.302 3.168 3.960 -0.817 0.000 0.263 239 G HA3 -0.302 3.168 3.960 -0.817 0.000 0.263 239 G C -0.108 174.777 174.900 -0.026 0.000 1.310 239 G CA -0.079 45.009 45.100 -0.019 0.000 0.914 239 G HN 0.471 nan 8.290 nan 0.000 0.569 240 L N -0.258 120.954 121.223 -0.018 0.000 2.410 240 L HA 0.474 4.324 4.340 -0.817 0.000 0.273 240 L C 0.454 177.305 176.870 -0.033 0.000 1.152 240 L CA -0.392 54.438 54.840 -0.017 0.000 0.855 240 L CB 0.828 42.887 42.059 0.001 0.000 1.129 240 L HN 0.462 nan 8.230 nan 0.000 0.463 241 V N 2.129 122.011 119.914 -0.053 0.000 2.841 241 V HA 0.605 4.235 4.120 -0.817 0.000 0.310 241 V C 0.471 176.529 176.094 -0.060 0.000 1.090 241 V CA -0.683 61.558 62.300 -0.099 0.000 0.930 241 V CB 1.827 33.513 31.823 -0.228 0.000 1.014 241 V HN 0.849 nan 8.190 nan 0.000 0.425 242 G N 0.747 109.545 108.800 -0.003 0.000 2.547 242 G HA2 0.394 3.864 3.960 -0.817 0.000 0.291 242 G HA3 0.394 3.864 3.960 -0.817 0.000 0.291 242 G C 0.099 175.067 174.900 0.113 0.000 1.211 242 G CA -0.285 44.857 45.100 0.069 0.000 0.950 242 G HN 0.697 nan 8.290 nan 0.000 0.504 243 D N -1.126 119.342 120.400 0.114 0.000 2.363 243 D HA 0.009 4.159 4.640 -0.817 0.000 0.220 243 D C 0.762 177.167 176.300 0.176 0.000 0.994 243 D CA 0.582 54.654 54.000 0.121 0.000 0.890 243 D CB 0.381 41.225 40.800 0.072 0.000 0.906 243 D HN 0.017 nan 8.370 nan 0.000 0.530 244 V N 0.641 120.682 119.914 0.213 0.000 2.409 244 V HA 0.135 3.765 4.120 -0.817 0.000 0.291 244 V C -0.176 175.985 176.094 0.112 0.000 1.020 244 V CA -0.937 61.455 62.300 0.153 0.000 0.848 244 V CB 1.597 33.474 31.823 0.090 0.000 0.990 244 V HN 0.080 nan 8.190 nan 0.000 0.430 245 H N 8.133 127.127 119.070 -0.127 0.000 2.848 245 H HA 0.166 4.232 4.556 -0.817 0.000 0.341 245 H C -1.335 173.890 175.328 -0.171 0.000 1.060 245 H CA -1.026 54.739 56.048 -0.471 0.000 1.444 245 H CB 1.585 31.180 29.762 -0.279 0.000 1.446 245 H HN 0.400 nan 8.280 nan 0.000 0.583 246 P HA -0.217 nan 4.420 nan 0.000 0.218 246 P C 0.855 178.347 177.300 0.320 0.000 1.146 246 P CA 1.438 64.638 63.100 0.166 0.000 0.813 246 P CB 0.159 31.841 31.700 -0.029 0.000 0.778 247 D N 0.401 121.024 120.400 0.370 0.000 2.263 247 D HA -0.141 4.009 4.640 -0.817 0.000 0.208 247 D C 1.790 178.159 176.300 0.115 0.000 0.971 247 D CA 0.927 55.024 54.000 0.162 0.000 0.867 247 D CB -1.479 39.300 40.800 -0.036 0.000 0.929 247 D HN 0.210 nan 8.370 nan 0.000 0.492 248 V N -1.378 118.609 119.914 0.123 0.000 2.970 248 V HA -0.049 3.581 4.120 -0.817 0.000 0.260 248 V C 1.730 177.820 176.094 -0.006 0.000 1.100 248 V CA 0.781 63.091 62.300 0.017 0.000 1.122 248 V CB -1.001 30.794 31.823 -0.047 0.000 0.721 248 V HN 0.172 nan 8.190 nan 0.000 0.483 249 W N 1.148 122.438 121.300 -0.016 0.000 2.392 249 W HA -0.022 4.146 4.660 -0.820 0.000 0.279 249 W C 2.429 178.931 176.519 -0.028 0.000 1.225 249 W CA 1.709 59.041 57.345 -0.023 0.000 1.233 249 W CB -0.200 29.249 29.460 -0.019 0.000 1.122 249 W HN 0.342 nan 8.180 nan 0.000 0.561 250 E N -0.204 120.102 120.200 0.177 0.000 2.051 250 E HA -0.170 3.690 4.350 -0.817 0.000 0.192 250 E C 1.876 178.500 176.600 0.040 0.000 0.991 250 E CA 1.284 57.741 56.400 0.094 0.000 0.799 250 E CB -0.477 29.260 29.700 0.061 0.000 0.748 250 E HN 0.295 nan 8.360 nan 0.000 0.449 251 L N -0.191 121.037 121.223 0.009 0.000 2.701 251 L HA 0.297 4.147 4.340 -0.817 0.000 0.238 251 L C 0.826 177.668 176.870 -0.046 0.000 1.106 251 L CA -0.526 54.303 54.840 -0.018 0.000 0.898 251 L CB 0.377 42.424 42.059 -0.019 0.000 1.188 251 L HN -0.036 nan 8.230 nan 0.000 0.508 252 A N 0.179 122.952 122.820 -0.078 0.000 2.425 252 A HA 0.405 4.235 4.320 -0.817 0.000 0.242 252 A C 1.393 178.901 177.584 -0.128 0.000 1.077 252 A CA 0.564 52.529 52.037 -0.120 0.000 0.781 252 A CB 0.401 19.277 19.000 -0.207 0.000 1.020 252 A HN 0.294 nan 8.150 nan 0.000 0.494 253 G N -0.521 108.214 108.800 -0.108 0.000 2.408 253 G HA2 0.255 3.725 3.960 -0.817 0.000 0.215 253 G HA3 0.255 3.725 3.960 -0.817 0.000 0.215 253 G C 0.340 174.994 174.900 -0.410 0.000 1.156 253 G CA 0.906 45.906 45.100 -0.168 0.000 0.793 253 G HN 0.834 nan 8.290 nan 0.000 0.535 254 H N -2.385 116.574 119.070 -0.186 0.000 2.865 254 H HA 0.607 4.674 4.556 -0.815 0.000 0.362 254 H C -1.341 173.739 175.328 -0.413 0.000 1.114 254 H CA -0.636 55.257 56.048 -0.258 0.000 1.208 254 H CB 2.664 32.300 29.762 -0.210 0.000 1.727 254 H HN 0.019 nan 8.280 nan 0.000 0.534 255 V N 1.820 121.422 119.914 -0.520 0.000 2.760 255 V HA 0.398 4.028 4.120 -0.817 0.000 0.309 255 V C -0.322 175.494 176.094 -0.464 0.000 1.077 255 V CA -1.024 60.833 62.300 -0.738 0.000 0.910 255 V CB 2.006 32.821 31.823 -1.680 0.000 1.008 255 V HN 0.920 nan 8.190 nan 0.000 0.424 256 S N 5.199 120.761 115.700 -0.229 0.000 2.537 256 S HA 0.622 4.602 4.470 -0.817 0.000 0.275 256 S C -2.249 172.421 174.600 0.118 0.000 1.272 256 S CA -1.159 57.012 58.200 -0.048 0.000 1.050 256 S CB 1.404 64.580 63.200 -0.040 0.000 0.961 256 S HN 0.603 nan 8.310 nan 0.000 0.496 257 P HA 0.320 nan 4.420 nan 0.000 0.274 257 P C -1.069 176.325 177.300 0.157 0.000 1.246 257 P CA -0.608 62.654 63.100 0.270 0.000 0.795 257 P CB 0.392 32.219 31.700 0.213 0.000 1.006 258 N N 1.437 120.222 118.700 0.142 0.000 2.558 258 N HA 0.298 4.548 4.740 -0.817 0.000 0.285 258 N C -2.455 173.104 175.510 0.082 0.000 1.112 258 N CA -1.535 51.576 53.050 0.101 0.000 0.857 258 N CB 0.523 39.069 38.487 0.098 0.000 1.376 258 N HN 0.263 nan 8.380 nan 0.000 0.526 259 P HA 0.545 nan 4.420 nan 0.000 0.282 259 P C 0.573 177.915 177.300 0.070 0.000 1.287 259 P CA 0.030 63.170 63.100 0.066 0.000 0.792 259 P CB 0.692 32.424 31.700 0.053 0.000 1.163 260 G N -2.184 106.658 108.800 0.069 0.000 2.179 260 G HA2 -0.131 3.339 3.960 -0.817 0.000 0.220 260 G HA3 -0.131 3.339 3.960 -0.817 0.000 0.220 260 G C 0.592 175.542 174.900 0.084 0.000 0.990 260 G CA 0.463 45.604 45.100 0.068 0.000 0.646 260 G HN 0.909 nan 8.290 nan 0.000 0.517 261 G N -0.212 108.642 108.800 0.089 0.000 2.543 261 G HA2 0.385 3.855 3.960 -0.817 0.000 0.221 261 G HA3 0.385 3.855 3.960 -0.817 0.000 0.221 261 G C 1.482 176.439 174.900 0.097 0.000 1.902 261 G CA 1.191 46.343 45.100 0.087 0.000 0.838 261 G HN 0.725 nan 8.290 nan 0.000 0.650 262 V N 1.966 121.934 119.914 0.090 0.000 2.453 262 V HA 0.013 3.643 4.120 -0.817 0.000 0.247 262 V C 3.159 179.327 176.094 0.124 0.000 1.048 262 V CA 1.897 64.263 62.300 0.110 0.000 1.049 262 V CB -1.001 30.874 31.823 0.087 0.000 0.672 262 V HN 0.512 nan 8.190 nan 0.000 0.457 263 G N 1.246 110.108 108.800 0.104 0.000 2.574 263 G HA2 -0.274 3.196 3.960 -0.817 0.000 0.220 263 G HA3 -0.274 3.196 3.960 -0.817 0.000 0.220 263 G C -0.168 174.798 174.900 0.111 0.000 1.173 263 G CA 1.506 46.669 45.100 0.104 0.000 0.772 263 G HN 0.524 nan 8.290 nan 0.000 0.585 264 P HA -0.015 nan 4.420 nan 0.000 0.218 264 P C 2.040 179.408 177.300 0.114 0.000 1.149 264 P CA 0.701 63.850 63.100 0.081 0.000 0.817 264 P CB -0.090 31.637 31.700 0.046 0.000 0.785 265 L N -1.578 119.736 121.223 0.152 0.000 2.072 265 L HA -0.096 3.754 4.340 -0.817 0.000 0.205 265 L C 2.257 179.299 176.870 0.287 0.000 1.079 265 L CA 1.607 56.566 54.840 0.198 0.000 0.752 265 L CB -1.641 40.618 42.059 0.332 0.000 0.906 265 L HN 0.022 nan 8.230 nan 0.000 0.436 266 T N -0.224 114.481 114.554 0.253 0.000 2.665 266 T HA -0.227 3.633 4.350 -0.817 0.000 0.268 266 T C 2.041 176.850 174.700 0.181 0.000 1.035 266 T CA 1.441 63.674 62.100 0.221 0.000 1.151 266 T CB -0.196 68.755 68.868 0.138 0.000 0.862 266 T HN 0.300 nan 8.240 nan 0.000 0.438 267 R N 0.796 121.385 120.500 0.148 0.000 2.081 267 R HA 0.056 3.906 4.340 -0.817 0.000 0.235 267 R C 2.847 179.226 176.300 0.132 0.000 1.131 267 R CA 1.252 57.433 56.100 0.136 0.000 0.960 267 R CB -0.486 29.902 30.300 0.147 0.000 0.856 267 R HN 0.378 nan 8.270 nan 0.000 0.436 268 A N 0.548 123.450 122.820 0.136 0.000 1.933 268 A HA -0.128 3.702 4.320 -0.817 0.000 0.218 268 A C 1.738 179.207 177.584 -0.191 0.000 1.175 268 A CA 1.121 53.168 52.037 0.017 0.000 0.628 268 A CB -0.486 18.524 19.000 0.017 0.000 0.814 268 A HN 0.200 nan 8.150 nan 0.000 0.444 269 F N -0.738 119.219 119.950 0.012 0.000 2.502 269 F HA -0.002 4.511 4.527 -0.023 0.000 0.298 269 F C 1.853 177.629 175.800 -0.041 0.000 1.111 269 F CA 0.726 58.707 58.000 -0.032 0.000 1.445 269 F CB -0.309 38.675 39.000 -0.026 0.000 1.081 269 F HN 0.280 nan 8.300 nan 0.000 0.558 270 L N -0.019 121.265 121.223 0.102 0.000 2.027 270 L HA -0.164 3.686 4.340 -0.817 0.000 0.206 270 L C 1.985 178.847 176.870 -0.014 0.000 1.074 270 L CA 1.853 56.714 54.840 0.036 0.000 0.745 270 L CB -0.705 41.362 42.059 0.014 0.000 0.898 270 L HN 0.100 nan 8.230 nan 0.000 0.433 271 L N -1.082 120.099 121.223 -0.070 0.000 2.093 271 L HA -0.178 3.672 4.340 -0.817 0.000 0.208 271 L C 2.378 179.178 176.870 -0.116 0.000 1.085 271 L CA 1.672 56.431 54.840 -0.136 0.000 0.755 271 L CB -1.315 40.573 42.059 -0.284 0.000 0.904 271 L HN 0.305 nan 8.230 nan 0.000 0.435 272 T N -0.433 114.062 114.554 -0.099 0.000 2.684 272 T HA -0.197 3.663 4.350 -0.817 0.000 0.267 272 T C 1.633 176.340 174.700 0.012 0.000 1.036 272 T CA 1.809 63.886 62.100 -0.039 0.000 1.148 272 T CB -0.451 68.451 68.868 0.057 0.000 0.863 272 T HN 0.405 nan 8.240 nan 0.000 0.436 273 N N 0.357 119.079 118.700 0.037 0.000 2.061 273 N HA -0.128 4.122 4.740 -0.817 0.000 0.193 273 N C 1.840 177.344 175.510 -0.009 0.000 1.030 273 N CA 1.218 54.278 53.050 0.016 0.000 0.856 273 N CB -0.274 38.219 38.487 0.010 0.000 1.023 273 N HN 0.144 nan 8.380 nan 0.000 0.424 274 V N 0.515 120.416 119.914 -0.021 0.000 2.295 274 V HA -0.180 3.450 4.120 -0.817 0.000 0.246 274 V C 2.239 178.318 176.094 -0.024 0.000 1.049 274 V CA 1.300 63.587 62.300 -0.022 0.000 1.024 274 V CB -0.488 31.319 31.823 -0.026 0.000 0.648 274 V HN 0.156 nan 8.190 nan 0.000 0.447 275 V N -0.011 119.880 119.914 -0.037 0.000 2.287 275 V HA -0.301 3.328 4.120 -0.817 0.000 0.248 275 V C 2.443 178.523 176.094 -0.022 0.000 1.053 275 V CA 2.232 64.510 62.300 -0.037 0.000 1.027 275 V CB -0.711 31.077 31.823 -0.058 0.000 0.646 275 V HN 0.617 nan 8.190 nan 0.000 0.447 276 E N -0.150 120.041 120.200 -0.015 0.000 2.110 276 E HA -0.201 3.658 4.350 -0.817 0.000 0.193 276 E C 2.250 178.844 176.600 -0.011 0.000 0.988 276 E CA 1.230 57.625 56.400 -0.008 0.000 0.804 276 E CB -0.211 29.489 29.700 0.000 0.000 0.745 276 E HN 0.505 nan 8.360 nan 0.000 0.458 277 L N 0.501 121.717 121.223 -0.013 0.000 2.017 277 L HA -0.223 3.627 4.340 -0.817 0.000 0.208 277 L C 2.595 179.459 176.870 -0.010 0.000 1.073 277 L CA 1.145 55.977 54.840 -0.014 0.000 0.745 277 L CB -0.480 41.569 42.059 -0.016 0.000 0.894 277 L HN 0.169 nan 8.230 nan 0.000 0.432 278 A N -0.124 122.691 122.820 -0.009 0.000 1.877 278 A HA -0.231 3.599 4.320 -0.817 0.000 0.216 278 A C 2.134 179.714 177.584 -0.008 0.000 1.186 278 A CA 1.768 53.801 52.037 -0.007 0.000 0.620 278 A CB -0.492 18.503 19.000 -0.008 0.000 0.822 278 A HN 0.465 nan 8.150 nan 0.000 0.443 279 E N -0.515 119.679 120.200 -0.009 0.000 2.051 279 E HA -0.188 3.671 4.350 -0.817 0.000 0.192 279 E C 2.284 178.880 176.600 -0.007 0.000 0.991 279 E CA 1.204 57.600 56.400 -0.008 0.000 0.799 279 E CB -0.204 29.491 29.700 -0.008 0.000 0.748 279 E HN 0.505 nan 8.360 nan 0.000 0.449 280 R N 0.677 121.173 120.500 -0.007 0.000 2.189 280 R HA -0.020 3.830 4.340 -0.817 0.000 0.218 280 R C 0.771 177.067 176.300 -0.008 0.000 1.074 280 R CA 0.601 56.696 56.100 -0.008 0.000 0.991 280 R CB -0.454 29.840 30.300 -0.009 0.000 0.883 280 R HN 0.193 nan 8.270 nan 0.000 0.457 281 R N 0.000 120.496 120.500 -0.007 0.000 2.786 281 R HA 0.000 3.850 4.340 -0.817 0.000 0.208 281 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 281 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535