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 2r9q_1_A DATA FIRST_RESID 9 DATA SEQUENCE RTTGILADGA IRALFAGDKL KSEADLDVDQ VQPASLDLRL GSKAYRVRAS DATA SEQUENCE FMPGPGTRVI DKLNRFXLHE VDLSQGAVLE TGCVYIVPLM ESLALPADMS DATA SEQUENCE ASANPKSSTG RLDIFTRVMT DNAQEFDKIP AGYTGPLYLE ISPRTFPIVV DATA SEQUENCE RRGSRLSQIR FRIGHALLNE SEVLKLHETE TLVAXXXPNV TXXGIALSID DATA SEQUENCE LKGFGENGLI GYRGKHHTAV VDVDKKAQHD VLDFWEPLFA RGRAELILDP DATA SEQUENCE DEFYILVSRE AVHVPPLYAA EMTPFDPLVG EFRVHYAGFF DPGFGHXXXX DATA SEQUENCE XTGSRAVLEV RSHEVPFILE HGQIVGRLVY EHMLEKPE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.273 176.300 -0.045 0.000 0.893 9 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 9 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 10 T N -3.431 111.100 114.554 -0.038 0.000 2.990 10 T HA 0.038 4.388 4.350 -0.000 0.000 0.249 10 T C 0.887 175.584 174.700 -0.006 0.000 1.039 10 T CA 0.407 62.496 62.100 -0.018 0.000 1.036 10 T CB 0.342 69.202 68.868 -0.012 0.000 0.994 10 T HN 0.623 nan 8.240 nan 0.000 0.489 11 T N -0.885 113.664 114.554 -0.010 0.000 2.885 11 T HA 0.754 5.104 4.350 -0.000 0.000 0.285 11 T C 0.151 174.864 174.700 0.021 0.000 1.019 11 T CA -0.198 61.912 62.100 0.017 0.000 1.010 11 T CB 1.863 70.751 68.868 0.034 0.000 1.022 11 T HN 0.909 nan 8.240 nan 0.000 0.466 12 G N 1.120 109.954 108.800 0.056 0.000 2.357 12 G HA2 0.303 4.263 3.960 -0.000 0.000 0.289 12 G HA3 0.303 4.263 3.960 -0.000 0.000 0.289 12 G C -1.652 173.285 174.900 0.063 0.000 1.302 12 G CA -0.920 44.222 45.100 0.070 0.000 0.936 12 G HN 0.940 nan 8.290 nan 0.000 0.513 13 I N 0.464 121.066 120.570 0.054 0.000 2.392 13 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 13 I C 0.095 176.235 176.117 0.039 0.000 0.985 13 I CA -0.792 60.534 61.300 0.043 0.000 1.221 13 I CB 1.485 39.495 38.000 0.017 0.000 1.366 13 I HN 0.332 nan 8.210 nan 0.000 0.467 14 L N 5.585 126.845 121.223 0.061 0.000 2.453 14 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 14 L C 0.601 177.498 176.870 0.045 0.000 1.182 14 L CA 0.682 55.553 54.840 0.050 0.000 0.858 14 L CB 0.549 42.642 42.059 0.056 0.000 1.120 14 L HN 0.699 nan 8.230 nan 0.000 0.474 15 A N 1.773 124.607 122.820 0.024 0.000 2.256 15 A HA 0.454 4.774 4.320 -0.000 0.000 0.318 15 A C 0.881 178.476 177.584 0.018 0.000 1.103 15 A CA -0.210 51.840 52.037 0.022 0.000 0.860 15 A CB 0.302 19.313 19.000 0.018 0.000 1.182 15 A HN 0.859 nan 8.150 nan 0.000 0.501 16 D N 0.437 120.849 120.400 0.019 0.000 2.191 16 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 16 D C 1.512 177.813 176.300 0.001 0.000 1.003 16 D CA 2.068 56.075 54.000 0.012 0.000 0.867 16 D CB -0.987 39.819 40.800 0.011 0.000 0.926 16 D HN 0.570 nan 8.370 nan 0.000 0.450 17 G N 0.521 109.322 108.800 0.002 0.000 2.404 17 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.215 17 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.215 17 G C 1.810 176.704 174.900 -0.009 0.000 1.174 17 G CA 1.556 46.656 45.100 -0.000 0.000 0.780 17 G HN 0.544 nan 8.290 nan 0.000 0.537 18 A N 0.604 123.415 122.820 -0.015 0.000 1.933 18 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 18 A C 2.394 179.933 177.584 -0.074 0.000 1.175 18 A CA 1.282 53.298 52.037 -0.035 0.000 0.628 18 A CB -0.330 18.653 19.000 -0.028 0.000 0.814 18 A HN 0.393 nan 8.150 nan 0.000 0.444 19 I N -1.094 119.430 120.570 -0.077 0.000 2.252 19 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 19 I C 2.698 178.777 176.117 -0.063 0.000 1.102 19 I CA 1.133 62.352 61.300 -0.134 0.000 1.385 19 I CB -0.296 37.676 38.000 -0.048 0.000 1.064 19 I HN 0.242 nan 8.210 nan 0.000 0.414 20 R N 0.704 121.192 120.500 -0.020 0.000 2.115 20 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 20 R C 2.443 178.782 176.300 0.064 0.000 1.111 20 R CA 1.260 57.377 56.100 0.028 0.000 0.976 20 R CB -0.372 29.936 30.300 0.013 0.000 0.870 20 R HN 0.369 nan 8.270 nan 0.000 0.445 21 A N 1.294 124.122 122.820 0.013 0.000 1.877 21 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 21 A C 2.146 179.724 177.584 -0.009 0.000 1.186 21 A CA 1.113 53.150 52.037 0.001 0.000 0.620 21 A CB -0.524 18.464 19.000 -0.020 0.000 0.822 21 A HN 0.175 nan 8.150 nan 0.000 0.443 22 L N -2.176 119.020 121.223 -0.046 0.000 2.042 22 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 22 L C 2.469 179.339 176.870 0.001 0.000 1.076 22 L CA 1.710 56.506 54.840 -0.074 0.000 0.749 22 L CB -0.514 41.419 42.059 -0.210 0.000 0.893 22 L HN 0.490 nan 8.230 nan 0.000 0.432 23 F N 0.475 120.367 119.950 -0.098 0.000 2.146 23 F HA -0.168 4.358 4.527 -0.000 0.000 0.298 23 F C 2.420 178.194 175.800 -0.044 0.000 1.096 23 F CA 1.040 59.004 58.000 -0.060 0.000 1.275 23 F CB -0.293 38.680 39.000 -0.045 0.000 1.008 23 F HN -0.003 nan 8.300 nan 0.000 0.480 24 A N -0.071 122.763 122.820 0.023 0.000 1.902 24 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 24 A C 2.367 179.888 177.584 -0.105 0.000 1.181 24 A CA 1.674 53.678 52.037 -0.055 0.000 0.623 24 A CB -1.680 17.324 19.000 0.008 0.000 0.818 24 A HN 0.462 nan 8.150 nan 0.000 0.443 25 G N -2.074 106.677 108.800 -0.083 0.000 2.880 25 G HA2 0.231 4.191 3.960 -0.000 0.000 0.209 25 G HA3 0.231 4.191 3.960 -0.000 0.000 0.209 25 G C 0.202 175.041 174.900 -0.102 0.000 1.157 25 G CA 0.765 45.816 45.100 -0.081 0.000 0.779 25 G HN 0.429 nan 8.290 nan 0.000 0.539 26 D N -0.873 119.438 120.400 -0.148 0.000 2.981 26 D HA -0.133 4.507 4.640 -0.000 0.000 0.223 26 D C 1.463 177.713 176.300 -0.084 0.000 1.151 26 D CA 1.040 54.949 54.000 -0.151 0.000 0.827 26 D CB -0.787 39.927 40.800 -0.143 0.000 1.101 26 D HN 0.440 nan 8.370 nan 0.000 0.426 27 K N -0.412 119.948 120.400 -0.066 0.000 2.186 27 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 27 K C 1.057 177.648 176.600 -0.015 0.000 1.052 27 K CA 0.389 56.650 56.287 -0.042 0.000 0.965 27 K CB 0.456 32.922 32.500 -0.056 0.000 0.746 27 K HN 0.129 nan 8.250 nan 0.000 0.457 28 L N 1.314 122.533 121.223 -0.007 0.000 2.313 28 L HA 0.311 4.651 4.340 -0.000 0.000 0.283 28 L C -1.292 175.649 176.870 0.118 0.000 1.013 28 L CA -0.252 54.637 54.840 0.082 0.000 0.816 28 L CB 1.171 43.273 42.059 0.072 0.000 1.236 28 L HN -0.169 nan 8.230 nan 0.000 0.419 29 K N 2.952 123.427 120.400 0.124 0.000 2.340 29 K HA 0.775 5.095 4.320 -0.000 0.000 0.244 29 K C -1.229 175.497 176.600 0.209 0.000 0.973 29 K CA -0.859 55.488 56.287 0.099 0.000 0.828 29 K CB 2.111 34.617 32.500 0.011 0.000 1.226 29 K HN 0.580 nan 8.250 nan 0.000 0.437 30 S N -0.058 115.794 115.700 0.253 0.000 2.588 30 S HA 0.168 4.638 4.470 -0.000 0.000 0.275 30 S C -0.063 174.621 174.600 0.140 0.000 1.130 30 S CA -0.609 57.717 58.200 0.211 0.000 0.855 30 S CB 1.474 64.831 63.200 0.263 0.000 1.116 30 S HN 0.671 nan 8.310 nan 0.000 0.472 31 E N 0.710 120.965 120.200 0.091 0.000 2.347 31 E HA 0.179 4.529 4.350 -0.000 0.000 0.196 31 E C 0.530 177.172 176.600 0.069 0.000 1.008 31 E CA 0.712 57.150 56.400 0.063 0.000 0.852 31 E CB 0.204 29.930 29.700 0.042 0.000 0.783 31 E HN 0.548 nan 8.360 nan 0.000 0.505 32 A N 0.481 123.355 122.820 0.090 0.000 2.530 32 A HA 0.517 4.837 4.320 -0.000 0.000 0.288 32 A C -0.910 176.763 177.584 0.147 0.000 1.172 32 A CA -0.221 51.870 52.037 0.090 0.000 0.733 32 A CB 0.676 19.706 19.000 0.049 0.000 1.320 32 A HN 0.114 nan 8.150 nan 0.000 0.419 33 D N 0.080 120.561 120.400 0.135 0.000 2.399 33 D HA 0.478 5.118 4.640 -0.000 0.000 0.241 33 D C 0.232 176.517 176.300 -0.026 0.000 1.133 33 D CA -0.033 54.053 54.000 0.145 0.000 0.890 33 D CB 0.020 40.893 40.800 0.121 0.000 1.201 33 D HN 0.617 nan 8.370 nan 0.000 0.432 34 L N 1.650 122.741 121.223 -0.220 0.000 2.485 34 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 34 L C 0.529 177.318 176.870 -0.134 0.000 1.207 34 L CA -0.785 53.896 54.840 -0.264 0.000 0.855 34 L CB 0.435 42.210 42.059 -0.474 0.000 1.114 34 L HN 0.574 nan 8.230 nan 0.000 0.485 35 D N 0.972 121.313 120.400 -0.098 0.000 2.419 35 D HA -0.074 4.566 4.640 -0.000 0.000 0.236 35 D C 0.977 177.236 176.300 -0.067 0.000 1.165 35 D CA 0.032 53.994 54.000 -0.064 0.000 0.882 35 D CB 1.313 42.083 40.800 -0.050 0.000 1.201 35 D HN 0.359 nan 8.370 nan 0.000 0.443 36 V N 1.605 121.491 119.914 -0.046 0.000 2.407 36 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 36 V C 1.119 177.191 176.094 -0.037 0.000 1.055 36 V CA 2.243 64.520 62.300 -0.039 0.000 1.049 36 V CB -0.267 31.541 31.823 -0.025 0.000 0.662 36 V HN 0.564 nan 8.190 nan 0.000 0.455 37 D N -1.438 118.942 120.400 -0.034 0.000 2.388 37 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 37 D C 1.702 177.983 176.300 -0.031 0.000 1.133 37 D CA 0.151 54.135 54.000 -0.027 0.000 0.831 37 D CB 0.133 40.921 40.800 -0.021 0.000 0.962 37 D HN 0.566 nan 8.370 nan 0.000 0.502 38 Q N 0.177 119.949 119.800 -0.047 0.000 2.079 38 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 38 Q C 0.180 176.158 176.000 -0.036 0.000 0.974 38 Q CA 0.734 56.508 55.803 -0.049 0.000 0.840 38 Q CB 0.412 29.101 28.738 -0.081 0.000 0.898 38 Q HN 0.123 nan 8.270 nan 0.000 0.430 39 V N 2.796 122.684 119.914 -0.044 0.000 2.455 39 V HA 0.067 4.187 4.120 -0.000 0.000 0.273 39 V C -0.024 176.068 176.094 -0.004 0.000 1.045 39 V CA -0.232 62.055 62.300 -0.023 0.000 0.976 39 V CB 1.159 32.958 31.823 -0.039 0.000 0.993 39 V HN 0.257 nan 8.190 nan 0.000 0.475 40 Q N 5.955 125.761 119.800 0.011 0.000 2.180 40 Q HA 0.375 4.715 4.340 -0.000 0.000 0.241 40 Q C -1.655 174.357 176.000 0.020 0.000 0.970 40 Q CA -2.319 53.495 55.803 0.017 0.000 0.919 40 Q CB 0.628 29.378 28.738 0.021 0.000 1.222 40 Q HN 0.269 nan 8.270 nan 0.000 0.482 41 P HA -0.185 nan 4.420 nan 0.000 0.217 41 P C 0.100 177.415 177.300 0.024 0.000 1.158 41 P CA 2.364 65.484 63.100 0.033 0.000 0.887 41 P CB 0.293 32.023 31.700 0.050 0.000 0.792 42 A N -2.274 120.550 122.820 0.008 0.000 2.594 42 A HA 0.527 4.847 4.320 -0.000 0.000 0.292 42 A C 0.215 177.744 177.584 -0.091 0.000 1.026 42 A CA 0.252 52.273 52.037 -0.025 0.000 0.983 42 A CB 0.044 19.026 19.000 -0.030 0.000 1.233 42 A HN 0.228 nan 8.150 nan 0.000 0.519 43 S N -1.207 114.467 115.700 -0.043 0.000 2.636 43 S HA 0.712 5.182 4.470 -0.000 0.000 0.268 43 S C -1.634 172.986 174.600 0.034 0.000 1.159 43 S CA -0.655 57.505 58.200 -0.066 0.000 0.815 43 S CB 1.062 64.172 63.200 -0.150 0.000 1.130 43 S HN 1.095 nan 8.310 nan 0.000 0.471 44 L N 1.408 122.661 121.223 0.050 0.000 2.385 44 L HA 0.714 5.054 4.340 -0.000 0.000 0.273 44 L C -1.507 175.388 176.870 0.042 0.000 0.990 44 L CA -0.114 54.774 54.840 0.079 0.000 0.821 44 L CB 1.603 43.780 42.059 0.197 0.000 1.279 44 L HN 0.768 nan 8.230 nan 0.000 0.412 45 D N 4.224 124.638 120.400 0.024 0.000 2.382 45 D HA 0.402 5.042 4.640 -0.000 0.000 0.245 45 D C -0.474 175.831 176.300 0.010 0.000 1.120 45 D CA 0.494 54.502 54.000 0.013 0.000 0.890 45 D CB 0.982 41.781 40.800 -0.002 0.000 1.201 45 D HN 0.432 nan 8.370 nan 0.000 0.433 46 L N 2.288 123.514 121.223 0.006 0.000 2.322 46 L HA 0.520 4.859 4.340 -0.000 0.000 0.279 46 L C 0.619 177.486 176.870 -0.005 0.000 1.036 46 L CA -0.751 54.093 54.840 0.005 0.000 0.807 46 L CB 1.287 43.349 42.059 0.004 0.000 1.226 46 L HN 0.079 nan 8.230 nan 0.000 0.433 47 R N 2.592 123.090 120.500 -0.004 0.000 2.637 47 R HA 0.593 4.933 4.340 -0.000 0.000 0.291 47 R C -1.097 175.199 176.300 -0.008 0.000 0.963 47 R CA -0.939 55.155 56.100 -0.010 0.000 0.901 47 R CB 1.892 32.186 30.300 -0.010 0.000 1.160 47 R HN 0.471 nan 8.270 nan 0.000 0.457 48 L N 2.020 123.236 121.223 -0.012 0.000 2.416 48 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 48 L C 1.315 178.180 176.870 -0.009 0.000 1.161 48 L CA -0.122 54.711 54.840 -0.011 0.000 0.845 48 L CB 0.522 42.569 42.059 -0.020 0.000 1.119 48 L HN 0.788 nan 8.230 nan 0.000 0.464 49 G N 1.308 110.105 108.800 -0.004 0.000 2.489 49 G HA2 0.090 4.050 3.960 -0.000 0.000 0.271 49 G HA3 0.090 4.050 3.960 -0.000 0.000 0.271 49 G C 0.733 175.625 174.900 -0.013 0.000 1.427 49 G CA -0.399 44.700 45.100 -0.001 0.000 1.057 49 G HN 0.637 nan 8.290 nan 0.000 0.532 50 S N -0.588 115.105 115.700 -0.011 0.000 2.562 50 S HA 0.122 4.592 4.470 -0.000 0.000 0.221 50 S C 0.628 175.196 174.600 -0.053 0.000 0.975 50 S CA 0.641 58.828 58.200 -0.023 0.000 0.918 50 S CB -0.059 63.136 63.200 -0.008 0.000 0.772 50 S HN 0.398 nan 8.310 nan 0.000 0.531 51 K N 0.920 121.269 120.400 -0.083 0.000 2.378 51 K HA 0.702 5.022 4.320 -0.000 0.000 0.252 51 K C -1.120 175.312 176.600 -0.280 0.000 0.931 51 K CA -0.502 55.661 56.287 -0.207 0.000 0.794 51 K CB 2.170 34.510 32.500 -0.266 0.000 1.181 51 K HN 0.061 nan 8.250 nan 0.000 0.425 52 A N 2.372 125.007 122.820 -0.309 0.000 2.350 52 A HA 0.624 4.944 4.320 -0.000 0.000 0.324 52 A C -1.541 175.833 177.584 -0.349 0.000 1.118 52 A CA -0.631 51.278 52.037 -0.214 0.000 0.783 52 A CB 0.414 19.393 19.000 -0.035 0.000 1.236 52 A HN 0.632 nan 8.150 nan 0.000 0.457 53 Y N 1.422 121.857 120.300 0.225 0.000 2.369 53 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 53 Y C 0.841 176.877 175.900 0.226 0.000 0.961 53 Y CA -0.542 57.682 58.100 0.206 0.000 1.186 53 Y CB 1.003 39.566 38.460 0.171 0.000 1.139 53 Y HN 0.704 nan 8.280 nan 0.000 0.494 54 R N 4.021 124.723 120.500 0.336 0.000 2.351 54 R HA 0.360 4.700 4.340 -0.000 0.000 0.318 54 R C -0.820 175.533 176.300 0.089 0.000 1.055 54 R CA -0.052 56.110 56.100 0.103 0.000 0.968 54 R CB 0.004 30.368 30.300 0.107 0.000 0.974 54 R HN 0.635 nan 8.270 nan 0.000 0.439 55 V N 2.636 122.547 119.914 -0.005 0.000 2.919 55 V HA 0.464 4.584 4.120 -0.000 0.000 0.316 55 V C 1.163 177.220 176.094 -0.062 0.000 1.077 55 V CA -0.914 61.406 62.300 0.032 0.000 0.977 55 V CB 1.923 33.822 31.823 0.126 0.000 1.039 55 V HN 0.893 nan 8.190 nan 0.000 0.441 56 R N 2.000 122.465 120.500 -0.059 0.000 2.240 56 R HA 0.612 4.952 4.340 -0.000 0.000 0.203 56 R C 0.488 176.723 176.300 -0.108 0.000 1.011 56 R CA 0.811 56.857 56.100 -0.089 0.000 1.007 56 R CB 0.152 30.411 30.300 -0.070 0.000 0.911 56 R HN 1.133 nan 8.270 nan 0.000 0.468 57 A N 0.731 123.483 122.820 -0.112 0.000 2.572 57 A HA 0.446 4.766 4.320 -0.000 0.000 0.295 57 A C -0.909 176.681 177.584 0.010 0.000 1.072 57 A CA -0.655 51.326 52.037 -0.093 0.000 0.691 57 A CB 1.827 20.744 19.000 -0.138 0.000 1.291 57 A HN 0.151 nan 8.150 nan 0.000 0.404 58 S N -0.216 115.502 115.700 0.030 0.000 2.584 58 S HA 0.733 5.203 4.470 -0.000 0.000 0.270 58 S C -0.377 174.362 174.600 0.232 0.000 1.346 58 S CA 0.301 58.569 58.200 0.114 0.000 1.018 58 S CB -0.171 63.084 63.200 0.091 0.000 0.899 58 S HN 1.529 nan 8.310 nan 0.000 0.542 59 F N 1.036 121.079 119.950 0.155 0.000 2.711 59 F HA 0.743 5.270 4.527 -0.000 0.000 0.313 59 F C -1.113 174.785 175.800 0.164 0.000 1.141 59 F CA -1.484 56.581 58.000 0.108 0.000 0.941 59 F CB 1.311 40.324 39.000 0.023 0.000 1.349 59 F HN 0.453 nan 8.300 nan 0.000 0.464 60 M N 3.349 123.041 119.600 0.153 0.000 2.114 60 M HA 0.543 5.023 4.480 -0.000 0.000 0.332 60 M C -2.175 174.220 176.300 0.158 0.000 1.014 60 M CA -2.746 52.503 55.300 -0.085 0.000 0.956 60 M CB 1.486 33.974 32.600 -0.186 0.000 1.551 60 M HN 0.403 nan 8.290 nan 0.000 0.427 61 P HA 0.014 nan 4.420 nan 0.000 0.214 61 P C 0.058 177.431 177.300 0.121 0.000 1.169 61 P CA 1.797 65.022 63.100 0.207 0.000 0.908 61 P CB -0.105 31.670 31.700 0.125 0.000 0.791 62 G N -2.134 106.697 108.800 0.052 0.000 2.707 62 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 62 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 62 G C -3.071 171.850 174.900 0.035 0.000 1.315 62 G CA -0.795 44.325 45.100 0.032 0.000 0.832 62 G HN -0.002 nan 8.290 nan 0.000 0.573 63 P HA 0.382 nan 4.420 nan 0.000 0.268 63 P C 1.048 178.368 177.300 0.033 0.000 1.204 63 P CA 1.860 64.978 63.100 0.029 0.000 0.768 63 P CB 0.711 32.423 31.700 0.019 0.000 0.842 64 G N 1.696 110.520 108.800 0.040 0.000 2.258 64 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.274 64 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.274 64 G C -0.049 174.873 174.900 0.036 0.000 1.021 64 G CA 0.249 45.371 45.100 0.036 0.000 0.798 64 G HN 0.613 nan 8.290 nan 0.000 0.507 65 T N 0.207 114.791 114.554 0.049 0.000 2.824 65 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 65 T C 0.371 175.115 174.700 0.074 0.000 0.993 65 T CA -0.745 61.384 62.100 0.049 0.000 0.967 65 T CB 1.363 70.262 68.868 0.052 0.000 0.960 65 T HN 0.400 nan 8.240 nan 0.000 0.441 66 R N 1.943 122.482 120.500 0.065 0.000 2.410 66 R HA 0.355 4.695 4.340 -0.000 0.000 0.288 66 R C 1.298 177.639 176.300 0.068 0.000 1.051 66 R CA -0.541 55.612 56.100 0.088 0.000 1.021 66 R CB 0.867 31.214 30.300 0.079 0.000 1.032 66 R HN 0.387 nan 8.270 nan 0.000 0.481 67 V N 3.205 123.153 119.914 0.057 0.000 2.282 67 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 67 V C 2.100 178.146 176.094 -0.081 0.000 1.057 67 V CA 1.942 64.214 62.300 -0.046 0.000 1.032 67 V CB -0.526 31.002 31.823 -0.492 0.000 0.645 67 V HN 0.700 nan 8.190 nan 0.000 0.447 68 I N 0.409 120.931 120.570 -0.080 0.000 2.264 68 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 68 I C 2.065 178.134 176.117 -0.080 0.000 1.111 68 I CA 1.776 63.040 61.300 -0.060 0.000 1.382 68 I CB -0.415 37.605 38.000 0.033 0.000 1.060 68 I HN 0.325 nan 8.210 nan 0.000 0.418 69 D N -0.012 120.352 120.400 -0.059 0.000 2.117 69 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 69 D C 2.149 178.342 176.300 -0.178 0.000 0.982 69 D CA 1.070 55.012 54.000 -0.097 0.000 0.828 69 D CB -0.176 40.586 40.800 -0.064 0.000 0.967 69 D HN 0.327 nan 8.370 nan 0.000 0.464 70 K N 0.043 120.345 120.400 -0.162 0.000 2.103 70 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 70 K C 1.976 178.278 176.600 -0.497 0.000 1.052 70 K CA 0.210 56.306 56.287 -0.319 0.000 0.945 70 K CB -0.070 32.363 32.500 -0.111 0.000 0.722 70 K HN -0.078 nan 8.250 nan 0.000 0.443 71 L N 2.034 123.116 121.223 -0.234 0.000 2.043 71 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 71 L C 1.442 178.187 176.870 -0.208 0.000 1.075 71 L CA 1.778 56.533 54.840 -0.141 0.000 0.752 71 L CB -0.718 41.292 42.059 -0.082 0.000 0.891 71 L HN 0.278 nan 8.230 nan 0.000 0.432 72 N N -0.946 117.605 118.700 -0.248 0.000 2.409 72 N HA -0.113 4.627 4.740 -0.000 0.000 0.179 72 N C 1.880 177.220 175.510 -0.284 0.000 1.032 72 N CA 0.510 53.429 53.050 -0.219 0.000 0.898 72 N CB -0.228 38.157 38.487 -0.171 0.000 0.971 72 N HN 0.406 nan 8.380 nan 0.000 0.441 73 R N 0.070 120.281 120.500 -0.482 0.000 2.120 73 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 73 R C -0.125 175.767 176.300 -0.681 0.000 1.123 73 R CA 0.917 56.631 56.100 -0.644 0.000 0.975 73 R CB 0.081 29.840 30.300 -0.903 0.000 0.866 73 R HN -0.008 nan 8.270 nan 0.000 0.446 77 H N 0.828 119.993 119.070 0.159 0.000 2.547 77 H HA 0.686 5.242 4.556 -0.000 0.000 0.342 77 H C -0.665 174.795 175.328 0.219 0.000 1.048 77 H CA -0.090 56.053 56.048 0.158 0.000 1.204 77 H CB 1.568 31.396 29.762 0.110 0.000 1.493 77 H HN 0.564 nan 8.280 nan 0.000 0.511 78 E N 4.496 124.569 120.200 -0.212 0.000 2.227 78 E HA 0.389 4.739 4.350 -0.000 0.000 0.282 78 E C -1.132 175.402 176.600 -0.110 0.000 1.015 78 E CA -0.793 55.569 56.400 -0.064 0.000 0.823 78 E CB 0.930 30.643 29.700 0.021 0.000 1.081 78 E HN 0.361 nan 8.360 nan 0.000 0.396 79 V N 4.182 124.076 119.914 -0.033 0.000 2.495 79 V HA 0.140 4.260 4.120 -0.000 0.000 0.298 79 V C -0.337 175.729 176.094 -0.048 0.000 1.031 79 V CA -0.903 61.416 62.300 0.032 0.000 0.871 79 V CB 1.709 33.589 31.823 0.094 0.000 0.988 79 V HN 0.745 nan 8.190 nan 0.000 0.432 80 D N 3.519 123.907 120.400 -0.021 0.000 2.277 80 D HA 0.346 4.986 4.640 -0.000 0.000 0.249 80 D C 0.503 176.783 176.300 -0.034 0.000 1.134 80 D CA -0.017 53.964 54.000 -0.032 0.000 0.863 80 D CB 1.225 42.018 40.800 -0.013 0.000 1.143 80 D HN 0.446 nan 8.370 nan 0.000 0.458 81 L N 2.695 123.891 121.223 -0.045 0.000 2.693 81 L HA 0.113 4.453 4.340 -0.000 0.000 0.235 81 L C 1.844 178.695 176.870 -0.032 0.000 1.127 81 L CA -0.169 54.644 54.840 -0.046 0.000 0.914 81 L CB 0.100 42.125 42.059 -0.058 0.000 1.193 81 L HN 0.336 nan 8.230 nan 0.000 0.502 82 S N 0.320 116.006 115.700 -0.023 0.000 2.370 82 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 82 S C 1.821 176.412 174.600 -0.015 0.000 1.033 82 S CA 1.318 59.509 58.200 -0.016 0.000 1.011 82 S CB -0.021 63.174 63.200 -0.009 0.000 0.852 82 S HN 0.469 nan 8.310 nan 0.000 0.457 83 Q N -0.269 119.522 119.800 -0.014 0.000 2.392 83 Q HA 0.360 4.700 4.340 -0.000 0.000 0.219 83 Q C 0.865 176.855 176.000 -0.017 0.000 0.895 83 Q CA 0.520 56.315 55.803 -0.013 0.000 0.929 83 Q CB 0.875 29.608 28.738 -0.008 0.000 1.077 83 Q HN 0.520 nan 8.270 nan 0.000 0.532 84 G N 0.303 109.089 108.800 -0.023 0.000 2.435 84 G HA2 0.356 4.316 3.960 -0.000 0.000 0.603 84 G HA3 0.356 4.316 3.960 -0.000 0.000 0.603 84 G C -1.650 173.230 174.900 -0.033 0.000 1.496 84 G CA -0.448 44.634 45.100 -0.030 0.000 0.896 84 G HN 0.294 nan 8.290 nan 0.000 0.657 85 A N 0.640 123.428 122.820 -0.053 0.000 2.486 85 A HA 0.880 5.200 4.320 -0.000 0.000 0.300 85 A C -0.231 177.301 177.584 -0.087 0.000 1.048 85 A CA -0.492 51.507 52.037 -0.063 0.000 0.696 85 A CB 1.949 20.901 19.000 -0.080 0.000 1.278 85 A HN 1.953 nan 8.150 nan 0.000 0.405 86 V N 2.898 122.773 119.914 -0.065 0.000 2.455 86 V HA 0.248 4.368 4.120 -0.000 0.000 0.273 86 V C -0.050 175.964 176.094 -0.134 0.000 1.045 86 V CA 0.066 62.326 62.300 -0.066 0.000 0.976 86 V CB 0.510 32.324 31.823 -0.016 0.000 0.993 86 V HN 0.636 nan 8.190 nan 0.000 0.475 87 L N 5.182 126.287 121.223 -0.197 0.000 2.265 87 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 87 L C 0.324 177.189 176.870 -0.008 0.000 1.033 87 L CA -0.532 54.123 54.840 -0.308 0.000 0.814 87 L CB 0.950 42.691 42.059 -0.530 0.000 1.203 87 L HN 0.561 nan 8.230 nan 0.000 0.423 88 E N 1.724 122.014 120.200 0.149 0.000 2.349 88 E HA 0.190 4.540 4.350 -0.000 0.000 0.265 88 E C 0.148 176.826 176.600 0.131 0.000 1.064 88 E CA -0.305 56.172 56.400 0.129 0.000 0.886 88 E CB 1.325 31.098 29.700 0.122 0.000 1.036 88 E HN 0.593 nan 8.360 nan 0.000 0.413 89 T N -1.911 112.679 114.554 0.060 0.000 2.916 89 T HA 0.368 4.718 4.350 -0.000 0.000 0.303 89 T C 1.135 175.838 174.700 0.005 0.000 1.025 89 T CA 0.112 62.223 62.100 0.018 0.000 1.142 89 T CB 0.789 69.639 68.868 -0.029 0.000 0.947 89 T HN 0.673 nan 8.240 nan 0.000 0.544 90 G N 1.212 109.998 108.800 -0.023 0.000 2.176 90 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 90 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 90 G C 0.308 175.163 174.900 -0.075 0.000 0.979 90 G CA -0.067 44.998 45.100 -0.059 0.000 0.641 90 G HN 1.046 nan 8.290 nan 0.000 0.530 91 C N 0.244 119.519 119.300 -0.042 0.000 2.365 91 C HA 0.779 5.238 4.460 -0.000 0.000 0.349 91 C C 0.673 175.519 174.990 -0.239 0.000 1.191 91 C CA -0.747 58.172 59.018 -0.164 0.000 2.114 91 C CB 1.633 29.282 27.740 -0.152 0.000 2.367 91 C HN 0.418 nan 8.230 nan 0.000 0.530 92 V N 2.149 121.789 119.914 -0.458 0.000 2.448 92 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 92 V C -1.173 174.644 176.094 -0.461 0.000 1.025 92 V CA -0.489 61.639 62.300 -0.288 0.000 0.859 92 V CB 0.863 32.598 31.823 -0.147 0.000 0.988 92 V HN 0.828 nan 8.190 nan 0.000 0.431 93 Y N 4.127 124.478 120.300 0.086 0.000 2.425 93 Y HA 0.648 5.198 4.550 0.000 0.000 0.344 93 Y C -0.178 175.802 175.900 0.133 0.000 0.969 93 Y CA -1.103 57.063 58.100 0.110 0.000 1.052 93 Y CB 1.970 40.474 38.460 0.074 0.000 1.215 93 Y HN 0.355 nan 8.280 nan 0.000 0.451 94 I N 4.305 125.075 120.570 0.334 0.000 2.339 94 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 94 I C -0.715 175.605 176.117 0.338 0.000 0.994 94 I CA -0.891 60.601 61.300 0.319 0.000 1.191 94 I CB 1.242 39.454 38.000 0.353 0.000 1.343 94 I HN 0.308 nan 8.210 nan 0.000 0.458 95 V N 8.350 128.428 119.914 0.273 0.000 2.349 95 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 95 V C -2.287 173.951 176.094 0.241 0.000 1.014 95 V CA -1.840 60.577 62.300 0.196 0.000 0.826 95 V CB 1.731 33.608 31.823 0.090 0.000 1.009 95 V HN 0.550 nan 8.190 nan 0.000 0.431 96 P HA 0.126 nan 4.420 nan 0.000 0.262 96 P C -0.320 176.978 177.300 -0.003 0.000 1.182 96 P CA 0.312 63.486 63.100 0.122 0.000 0.761 96 P CB 0.511 32.334 31.700 0.205 0.000 0.795 97 L N 3.010 124.175 121.223 -0.097 0.000 2.439 97 L HA 0.331 4.671 4.340 -0.000 0.000 0.259 97 L C 2.062 178.910 176.870 -0.035 0.000 1.129 97 L CA -0.545 54.267 54.840 -0.047 0.000 0.803 97 L CB 0.303 42.338 42.059 -0.041 0.000 1.161 97 L HN 0.380 nan 8.230 nan 0.000 0.462 98 M N -0.251 119.346 119.600 -0.005 0.000 2.254 98 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 98 M C 0.089 176.408 176.300 0.031 0.000 1.066 98 M CA 1.274 56.583 55.300 0.014 0.000 1.123 98 M CB 0.035 32.647 32.600 0.020 0.000 1.388 98 M HN 0.532 nan 8.290 nan 0.000 0.425 99 E N 0.538 120.759 120.200 0.035 0.000 2.277 99 E HA 0.290 4.640 4.350 -0.000 0.000 0.274 99 E C -0.422 176.216 176.600 0.063 0.000 1.022 99 E CA -0.323 56.120 56.400 0.072 0.000 0.853 99 E CB 1.190 30.945 29.700 0.092 0.000 1.086 99 E HN 0.156 nan 8.360 nan 0.000 0.397 100 S N 1.473 117.230 115.700 0.094 0.000 2.685 100 S HA 0.769 5.239 4.470 -0.000 0.000 0.282 100 S C -0.921 173.759 174.600 0.134 0.000 1.159 100 S CA -1.025 57.234 58.200 0.099 0.000 0.833 100 S CB 0.825 64.056 63.200 0.052 0.000 1.151 100 S HN 0.309 nan 8.310 nan 0.000 0.485 101 L N -0.041 121.268 121.223 0.143 0.000 2.350 101 L HA 0.910 5.250 4.340 -0.000 0.000 0.260 101 L C -0.736 176.158 176.870 0.040 0.000 1.015 101 L CA -1.181 53.751 54.840 0.154 0.000 0.821 101 L CB 2.286 44.535 42.059 0.317 0.000 1.370 101 L HN 1.014 nan 8.230 nan 0.000 0.416 102 A N 2.771 125.612 122.820 0.034 0.000 2.872 102 A HA 0.577 4.897 4.320 -0.000 0.000 0.305 102 A C -1.000 176.593 177.584 0.015 0.000 1.171 102 A CA -0.325 51.703 52.037 -0.016 0.000 0.782 102 A CB 0.363 19.342 19.000 -0.034 0.000 1.329 102 A HN 0.542 nan 8.150 nan 0.000 0.432 103 L N 1.710 122.966 121.223 0.055 0.000 2.379 103 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 103 L C -2.074 174.822 176.870 0.044 0.000 1.084 103 L CA -2.247 52.636 54.840 0.072 0.000 0.802 103 L CB 1.259 43.411 42.059 0.155 0.000 1.175 103 L HN 0.330 nan 8.230 nan 0.000 0.448 104 P HA -0.007 nan 4.420 nan 0.000 0.267 104 P C 0.077 177.399 177.300 0.038 0.000 1.200 104 P CA -0.039 63.075 63.100 0.023 0.000 0.772 104 P CB 0.751 32.460 31.700 0.015 0.000 0.855 105 A N 3.212 126.049 122.820 0.029 0.000 2.032 105 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 105 A C 1.545 179.151 177.584 0.038 0.000 1.165 105 A CA 2.106 54.163 52.037 0.033 0.000 0.645 105 A CB -0.987 18.026 19.000 0.023 0.000 0.807 105 A HN 0.688 nan 8.150 nan 0.000 0.453 106 D N -2.180 118.240 120.400 0.034 0.000 2.349 106 D HA 0.104 4.744 4.640 -0.000 0.000 0.214 106 D C 0.615 176.941 176.300 0.043 0.000 1.063 106 D CA -0.056 53.965 54.000 0.034 0.000 0.847 106 D CB -0.161 40.654 40.800 0.026 0.000 0.933 106 D HN 0.456 nan 8.370 nan 0.000 0.513 107 M N 1.724 121.357 119.600 0.056 0.000 2.205 107 M HA 0.281 4.761 4.480 -0.000 0.000 0.344 107 M C -0.590 175.771 176.300 0.101 0.000 1.085 107 M CA -0.370 54.977 55.300 0.079 0.000 1.001 107 M CB 1.696 34.346 32.600 0.083 0.000 1.626 107 M HN 0.006 nan 8.290 nan 0.000 0.442 108 S N 3.981 119.733 115.700 0.088 0.000 2.798 108 S HA 1.027 5.497 4.470 -0.000 0.000 0.312 108 S C -0.814 173.824 174.600 0.064 0.000 1.122 108 S CA -0.551 57.688 58.200 0.065 0.000 0.949 108 S CB 2.090 65.291 63.200 0.001 0.000 1.235 108 S HN 0.932 nan 8.310 nan 0.000 0.552 109 A N 0.319 123.129 122.820 -0.017 0.000 2.606 109 A HA 0.853 5.173 4.320 -0.000 0.000 0.293 109 A C -0.508 177.001 177.584 -0.125 0.000 1.082 109 A CA -0.299 51.662 52.037 -0.127 0.000 0.685 109 A CB 1.154 19.994 19.000 -0.266 0.000 1.284 109 A HN 1.994 nan 8.150 nan 0.000 0.408 110 S N -0.248 115.378 115.700 -0.123 0.000 2.595 110 S HA 0.928 5.398 4.470 -0.000 0.000 0.281 110 S C -0.520 174.143 174.600 0.105 0.000 1.117 110 S CA -0.057 58.139 58.200 -0.007 0.000 0.873 110 S CB 1.772 65.004 63.200 0.054 0.000 1.108 110 S HN 2.414 nan 8.310 nan 0.000 0.477 111 A N 1.701 124.590 122.820 0.114 0.000 2.401 111 A HA 0.891 5.211 4.320 -0.000 0.000 0.310 111 A C -0.962 176.586 177.584 -0.061 0.000 1.075 111 A CA -0.768 51.332 52.037 0.104 0.000 0.746 111 A CB 1.229 20.226 19.000 -0.006 0.000 1.277 111 A HN 0.772 nan 8.150 nan 0.000 0.425 112 N N 0.741 119.314 118.700 -0.212 0.000 2.329 112 N HA 0.618 5.358 4.740 -0.000 0.000 0.282 112 N C -3.146 172.214 175.510 -0.250 0.000 1.198 112 N CA -1.260 51.533 53.050 -0.428 0.000 0.790 112 N CB 2.716 40.590 38.487 -1.021 0.000 1.579 112 N HN 0.390 nan 8.380 nan 0.000 0.475 113 P HA 0.096 nan 4.420 nan 0.000 0.270 113 P C -0.464 176.769 177.300 -0.113 0.000 1.223 113 P CA 0.017 63.047 63.100 -0.116 0.000 0.785 113 P CB 1.085 32.749 31.700 -0.060 0.000 0.923 114 K N 0.597 120.949 120.400 -0.079 0.000 2.319 114 K HA 0.068 4.388 4.320 -0.000 0.000 0.265 114 K C 1.778 178.332 176.600 -0.076 0.000 1.000 114 K CA 0.042 56.289 56.287 -0.067 0.000 0.943 114 K CB 0.121 32.591 32.500 -0.050 0.000 0.950 114 K HN 0.416 nan 8.250 nan 0.000 0.485 115 S N 0.441 116.094 115.700 -0.080 0.000 2.370 115 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 115 S C 1.990 176.561 174.600 -0.049 0.000 1.033 115 S CA 1.626 59.784 58.200 -0.070 0.000 1.011 115 S CB -0.575 62.567 63.200 -0.098 0.000 0.852 115 S HN 0.728 nan 8.310 nan 0.000 0.457 116 S N 1.850 117.518 115.700 -0.054 0.000 2.400 116 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 116 S C 1.839 176.402 174.600 -0.061 0.000 1.025 116 S CA 1.606 59.777 58.200 -0.048 0.000 0.993 116 S CB -1.552 61.618 63.200 -0.051 0.000 0.808 116 S HN 0.590 nan 8.310 nan 0.000 0.478 117 T N 2.007 116.505 114.554 -0.093 0.000 2.708 117 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 117 T C 2.105 176.629 174.700 -0.294 0.000 1.037 117 T CA 1.399 63.407 62.100 -0.152 0.000 1.146 117 T CB -1.270 67.514 68.868 -0.140 0.000 0.865 117 T HN 0.628 nan 8.240 nan 0.000 0.435 118 G N 2.235 110.863 108.800 -0.287 0.000 2.476 118 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 118 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 118 G C 1.658 176.496 174.900 -0.103 0.000 1.164 118 G CA 0.398 45.247 45.100 -0.418 0.000 0.768 118 G HN 0.350 nan 8.290 nan 0.000 0.560 119 R N -0.471 120.091 120.500 0.103 0.000 2.285 119 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 119 R C 1.490 178.112 176.300 0.537 0.000 1.068 119 R CA 0.258 56.570 56.100 0.353 0.000 1.004 119 R CB -0.380 30.006 30.300 0.143 0.000 0.873 119 R HN 0.313 nan 8.270 nan 0.000 0.467 120 L N 0.622 121.956 121.223 0.185 0.000 2.640 120 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 120 L C -0.128 176.679 176.870 -0.106 0.000 1.123 120 L CA 0.196 55.160 54.840 0.205 0.000 0.900 120 L CB -0.602 41.489 42.059 0.053 0.000 1.146 120 L HN 0.097 nan 8.230 nan 0.000 0.484 121 D N 0.349 120.411 120.400 -0.563 0.000 2.723 121 D HA -0.256 4.384 4.640 -0.000 0.000 0.236 121 D C -0.090 175.931 176.300 -0.465 0.000 1.138 121 D CA 0.558 54.009 54.000 -0.915 0.000 0.676 121 D CB -1.099 38.848 40.800 -1.421 0.000 1.069 121 D HN 0.281 nan 8.370 nan 0.000 0.430 122 I N 1.235 121.526 120.570 -0.465 0.000 2.304 122 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 122 I C 0.792 176.908 176.117 -0.001 0.000 1.018 122 I CA -1.066 60.137 61.300 -0.161 0.000 1.260 122 I CB 0.726 38.652 38.000 -0.124 0.000 1.390 122 I HN 0.048 nan 8.210 nan 0.000 0.475 123 F N 7.514 127.500 119.950 0.059 0.000 2.543 123 F HA 0.275 4.802 4.527 -0.000 0.000 0.375 123 F C 0.567 176.385 175.800 0.030 0.000 1.075 123 F CA 0.103 58.187 58.000 0.141 0.000 1.225 123 F CB 0.501 39.548 39.000 0.079 0.000 1.099 123 F HN 0.539 nan 8.300 nan 0.000 0.561 124 T N 5.173 119.457 114.554 -0.449 0.000 2.912 124 T HA 0.678 5.028 4.350 -0.000 0.000 0.299 124 T C -0.974 173.345 174.700 -0.636 0.000 1.052 124 T CA -1.201 60.660 62.100 -0.398 0.000 0.996 124 T CB 1.910 70.670 68.868 -0.180 0.000 1.070 124 T HN 0.608 nan 8.240 nan 0.000 0.465 125 R N 1.952 122.133 120.500 -0.531 0.000 2.533 125 R HA 0.485 4.825 4.340 -0.000 0.000 0.288 125 R C -1.180 174.931 176.300 -0.316 0.000 1.039 125 R CA -0.726 55.029 56.100 -0.574 0.000 0.909 125 R CB 2.060 31.670 30.300 -1.150 0.000 1.195 125 R HN 0.664 nan 8.270 nan 0.000 0.438 126 V N 5.269 125.090 119.914 -0.154 0.000 2.488 126 V HA 0.337 4.457 4.120 -0.000 0.000 0.277 126 V C 0.776 176.927 176.094 0.095 0.000 1.046 126 V CA -0.064 62.222 62.300 -0.024 0.000 0.986 126 V CB 0.814 32.624 31.823 -0.022 0.000 0.989 126 V HN 0.604 nan 8.190 nan 0.000 0.475 127 M N 4.249 123.946 119.600 0.163 0.000 2.456 127 M HA 0.732 5.212 4.480 -0.000 0.000 0.324 127 M C -0.218 176.217 176.300 0.224 0.000 1.124 127 M CA -0.480 54.967 55.300 0.246 0.000 0.959 127 M CB 1.919 34.681 32.600 0.270 0.000 1.692 127 M HN 0.584 nan 8.290 nan 0.000 0.444 128 T N -2.239 112.380 114.554 0.110 0.000 2.950 128 T HA 0.441 4.791 4.350 -0.000 0.000 0.288 128 T C -0.342 174.481 174.700 0.206 0.000 1.035 128 T CA -0.913 61.233 62.100 0.076 0.000 1.028 128 T CB 1.361 69.945 68.868 -0.473 0.000 1.109 128 T HN 0.620 nan 8.240 nan 0.000 0.514 129 D N 2.162 122.789 120.400 0.379 0.000 2.472 129 D HA 0.132 4.772 4.640 -0.000 0.000 0.237 129 D C 0.736 177.179 176.300 0.239 0.000 1.141 129 D CA 0.723 54.905 54.000 0.303 0.000 0.875 129 D CB 0.023 41.010 40.800 0.311 0.000 1.192 129 D HN 0.690 nan 8.370 nan 0.000 0.450 130 N N -0.896 117.894 118.700 0.150 0.000 2.800 130 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 130 N C -0.436 175.105 175.510 0.053 0.000 1.078 130 N CA 0.930 54.041 53.050 0.102 0.000 0.804 130 N CB -1.485 37.074 38.487 0.120 0.000 1.135 130 N HN 0.523 nan 8.380 nan 0.000 0.565 131 A N 0.535 123.370 122.820 0.025 0.000 2.450 131 A HA 0.245 4.565 4.320 -0.000 0.000 0.255 131 A C 1.210 178.736 177.584 -0.096 0.000 1.096 131 A CA 0.174 52.181 52.037 -0.050 0.000 0.778 131 A CB 0.358 19.313 19.000 -0.074 0.000 1.031 131 A HN 0.309 nan 8.150 nan 0.000 0.494 132 Q N 0.786 120.524 119.800 -0.103 0.000 2.281 132 Q HA 0.132 4.472 4.340 -0.000 0.000 0.215 132 Q C -0.340 175.553 176.000 -0.179 0.000 0.867 132 Q CA 0.427 56.156 55.803 -0.123 0.000 0.940 132 Q CB 0.813 29.511 28.738 -0.066 0.000 1.111 132 Q HN 0.870 nan 8.270 nan 0.000 0.513 133 E N -0.081 120.003 120.200 -0.192 0.000 2.343 133 E HA 0.353 4.703 4.350 -0.000 0.000 0.270 133 E C -1.276 175.197 176.600 -0.212 0.000 0.895 133 E CA -0.701 55.579 56.400 -0.200 0.000 0.767 133 E CB 1.642 31.290 29.700 -0.086 0.000 1.248 133 E HN -0.101 nan 8.360 nan 0.000 0.440 134 F N 1.472 121.388 119.950 -0.056 0.000 2.382 134 F HA 0.122 4.649 4.527 0.000 0.000 0.331 134 F C 0.968 176.719 175.800 -0.082 0.000 1.121 134 F CA -0.136 57.819 58.000 -0.075 0.000 1.183 134 F CB 0.463 39.413 39.000 -0.084 0.000 1.207 134 F HN 0.481 nan 8.300 nan 0.000 0.555 135 D N -0.204 120.281 120.400 0.142 0.000 3.076 135 D HA -0.186 4.454 4.640 -0.000 0.000 0.218 135 D C -0.488 175.808 176.300 -0.006 0.000 1.156 135 D CA 0.745 54.762 54.000 0.028 0.000 0.921 135 D CB -0.724 40.073 40.800 -0.004 0.000 1.113 135 D HN 0.265 nan 8.370 nan 0.000 0.418 136 K N 0.355 120.740 120.400 -0.026 0.000 2.502 136 K HA 0.468 4.788 4.320 -0.000 0.000 0.254 136 K C -0.083 176.449 176.600 -0.113 0.000 0.947 136 K CA -0.776 55.475 56.287 -0.060 0.000 0.834 136 K CB 1.517 33.987 32.500 -0.050 0.000 1.112 136 K HN -0.054 nan 8.250 nan 0.000 0.427 137 I N 5.067 125.555 120.570 -0.137 0.000 2.325 137 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 137 I C -2.080 173.983 176.117 -0.090 0.000 1.019 137 I CA -2.173 59.003 61.300 -0.205 0.000 1.302 137 I CB 0.584 38.473 38.000 -0.184 0.000 1.401 137 I HN 0.271 nan 8.210 nan 0.000 0.485 138 P HA 0.167 nan 4.420 nan 0.000 0.271 138 P C -0.599 176.760 177.300 0.100 0.000 1.218 138 P CA -0.544 62.578 63.100 0.036 0.000 0.780 138 P CB 0.490 32.239 31.700 0.081 0.000 0.901 139 A N 2.629 125.491 122.820 0.071 0.000 2.580 139 A HA 0.340 4.660 4.320 -0.000 0.000 0.244 139 A C 1.495 179.143 177.584 0.107 0.000 1.045 139 A CA 0.813 52.898 52.037 0.081 0.000 0.761 139 A CB -1.641 17.390 19.000 0.052 0.000 0.962 139 A HN 0.948 nan 8.150 nan 0.000 0.512 140 G N 0.942 109.810 108.800 0.114 0.000 2.198 140 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 140 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 140 G C 0.021 174.991 174.900 0.117 0.000 1.025 140 G CA 0.561 45.718 45.100 0.096 0.000 0.769 140 G HN 1.691 nan 8.290 nan 0.000 0.507 141 Y N 1.679 122.009 120.300 0.051 0.000 2.526 141 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 141 Y C 0.535 176.469 175.900 0.056 0.000 1.156 141 Y CA 0.820 58.953 58.100 0.054 0.000 1.419 141 Y CB 0.927 39.425 38.460 0.064 0.000 1.250 141 Y HN 0.139 nan 8.280 nan 0.000 0.540 142 T N 5.041 119.201 114.554 -0.658 0.000 2.848 142 T HA 0.753 5.103 4.350 -0.000 0.000 0.285 142 T C -0.307 173.884 174.700 -0.848 0.000 0.995 142 T CA -0.097 61.685 62.100 -0.530 0.000 0.970 142 T CB 1.217 69.942 68.868 -0.238 0.000 0.976 142 T HN 1.151 nan 8.240 nan 0.000 0.441 143 G N 3.529 112.010 108.800 -0.531 0.000 2.369 143 G HA2 0.368 4.328 3.960 -0.000 0.000 0.293 143 G HA3 0.368 4.328 3.960 -0.000 0.000 0.293 143 G C -3.463 171.480 174.900 0.072 0.000 1.301 143 G CA -1.018 43.925 45.100 -0.263 0.000 0.913 143 G HN 0.580 nan 8.290 nan 0.000 0.540 144 P HA 0.644 nan 4.420 nan 0.000 0.276 144 P C -0.459 176.899 177.300 0.097 0.000 1.252 144 P CA -0.475 62.663 63.100 0.063 0.000 0.802 144 P CB 0.883 32.560 31.700 -0.038 0.000 1.035 145 L N 1.423 122.562 121.223 -0.139 0.000 2.346 145 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 145 L C -0.611 176.032 176.870 -0.378 0.000 1.006 145 L CA -0.773 54.008 54.840 -0.098 0.000 0.817 145 L CB 1.182 43.240 42.059 -0.002 0.000 1.272 145 L HN 0.373 nan 8.230 nan 0.000 0.421 146 Y N 2.353 122.707 120.300 0.091 0.000 2.485 146 Y HA 0.553 5.103 4.550 0.000 0.000 0.345 146 Y C -0.562 175.361 175.900 0.038 0.000 0.998 146 Y CA -0.911 57.241 58.100 0.087 0.000 1.059 146 Y CB 2.123 40.655 38.460 0.119 0.000 1.234 146 Y HN 0.284 nan 8.280 nan 0.000 0.461 147 L N 2.602 123.927 121.223 0.170 0.000 2.287 147 L HA 0.386 4.725 4.340 -0.000 0.000 0.287 147 L C -0.263 176.655 176.870 0.080 0.000 1.022 147 L CA -0.547 54.335 54.840 0.070 0.000 0.814 147 L CB 1.241 43.319 42.059 0.031 0.000 1.217 147 L HN 0.674 nan 8.230 nan 0.000 0.420 148 E N 4.765 124.956 120.200 -0.014 0.000 2.259 148 E HA 0.420 4.770 4.350 -0.000 0.000 0.281 148 E C -1.146 175.494 176.600 0.065 0.000 1.037 148 E CA -0.205 56.203 56.400 0.012 0.000 0.854 148 E CB 0.673 30.295 29.700 -0.129 0.000 1.051 148 E HN 0.551 nan 8.360 nan 0.000 0.409 149 I N 2.920 123.598 120.570 0.180 0.000 2.498 149 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 149 I C -0.471 175.837 176.117 0.318 0.000 1.032 149 I CA -0.632 60.796 61.300 0.214 0.000 1.073 149 I CB 2.181 40.267 38.000 0.143 0.000 1.251 149 I HN 0.293 nan 8.210 nan 0.000 0.426 150 S N 6.792 122.692 115.700 0.332 0.000 2.775 150 S HA 0.490 4.960 4.470 -0.000 0.000 0.277 150 S C -2.754 171.937 174.600 0.152 0.000 1.156 150 S CA -1.273 57.054 58.200 0.212 0.000 1.081 150 S CB 1.181 64.382 63.200 0.003 0.000 1.054 150 S HN 0.191 nan 8.310 nan 0.000 0.482 151 P HA 0.317 nan 4.420 nan 0.000 0.267 151 P C 0.187 177.471 177.300 -0.027 0.000 1.209 151 P CA -0.256 62.861 63.100 0.028 0.000 0.763 151 P CB 0.728 32.448 31.700 0.034 0.000 0.816 152 R N 1.670 122.114 120.500 -0.093 0.000 2.103 152 R HA 0.124 4.464 4.340 -0.000 0.000 0.212 152 R C 1.655 177.811 176.300 -0.239 0.000 1.107 152 R CA 1.625 57.640 56.100 -0.142 0.000 1.025 152 R CB -1.032 29.193 30.300 -0.125 0.000 0.929 152 R HN 0.379 nan 8.270 nan 0.000 0.456 153 T N -0.547 113.760 114.554 -0.412 0.000 3.085 153 T HA 0.323 4.673 4.350 -0.000 0.000 0.241 153 T C -0.341 173.951 174.700 -0.679 0.000 0.988 153 T CA 0.349 62.056 62.100 -0.655 0.000 1.117 153 T CB 0.192 68.410 68.868 -1.083 0.000 0.978 153 T HN -0.127 nan 8.240 nan 0.000 0.454 154 F N 2.818 122.665 119.950 -0.172 0.000 2.469 154 F HA 0.497 5.024 4.527 0.000 0.000 0.332 154 F C -2.416 173.335 175.800 -0.083 0.000 1.103 154 F CA -3.375 54.554 58.000 -0.120 0.000 0.979 154 F CB 0.712 39.623 39.000 -0.148 0.000 1.137 154 F HN -0.159 nan 8.300 nan 0.000 0.463 155 P HA 0.289 nan 4.420 nan 0.000 0.271 155 P C -0.738 176.591 177.300 0.048 0.000 1.218 155 P CA -0.025 63.118 63.100 0.072 0.000 0.780 155 P CB 1.274 33.013 31.700 0.066 0.000 0.901 156 I N -0.608 119.963 120.570 0.002 0.000 2.828 156 I HA 0.615 4.785 4.170 -0.000 0.000 0.302 156 I C -0.964 175.123 176.117 -0.049 0.000 1.101 156 I CA -1.497 59.784 61.300 -0.032 0.000 1.031 156 I CB 2.465 40.439 38.000 -0.043 0.000 1.231 156 I HN 0.079 nan 8.210 nan 0.000 0.427 157 V N 6.508 126.397 119.914 -0.042 0.000 2.398 157 V HA 0.728 4.848 4.120 -0.000 0.000 0.286 157 V C -0.306 175.753 176.094 -0.058 0.000 1.026 157 V CA -0.232 62.040 62.300 -0.047 0.000 0.868 157 V CB 1.556 33.367 31.823 -0.020 0.000 0.982 157 V HN 0.729 nan 8.190 nan 0.000 0.443 158 V N 5.430 125.298 119.914 -0.078 0.000 2.960 158 V HA 0.871 4.991 4.120 -0.000 0.000 0.315 158 V C -0.528 175.528 176.094 -0.064 0.000 1.087 158 V CA -0.858 61.398 62.300 -0.073 0.000 0.982 158 V CB 1.865 33.634 31.823 -0.091 0.000 1.039 158 V HN 1.159 nan 8.190 nan 0.000 0.437 159 R N 1.544 122.014 120.500 -0.051 0.000 2.846 159 R HA 0.592 4.932 4.340 -0.000 0.000 0.263 159 R C -0.460 175.818 176.300 -0.036 0.000 1.080 159 R CA -1.123 54.952 56.100 -0.043 0.000 0.961 159 R CB 1.476 31.756 30.300 -0.034 0.000 1.231 159 R HN 0.767 nan 8.270 nan 0.000 0.465 160 R N -0.084 120.398 120.500 -0.030 0.000 2.504 160 R HA 0.076 4.416 4.340 -0.000 0.000 0.291 160 R C 0.471 176.759 176.300 -0.020 0.000 0.974 160 R CA 2.314 58.401 56.100 -0.022 0.000 1.077 160 R CB -0.130 30.161 30.300 -0.016 0.000 0.926 160 R HN 0.955 nan 8.270 nan 0.000 0.407 161 G N 2.200 110.989 108.800 -0.018 0.000 2.258 161 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.233 161 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.233 161 G C -0.006 174.880 174.900 -0.024 0.000 1.006 161 G CA 0.116 45.205 45.100 -0.019 0.000 0.620 161 G HN 0.635 nan 8.290 nan 0.000 0.511 162 S N 1.051 116.734 115.700 -0.028 0.000 2.546 162 S HA 0.423 4.893 4.470 -0.000 0.000 0.290 162 S C 0.599 175.181 174.600 -0.030 0.000 1.290 162 S CA 0.263 58.443 58.200 -0.032 0.000 1.069 162 S CB 0.657 63.834 63.200 -0.039 0.000 0.846 162 S HN 0.504 nan 8.310 nan 0.000 0.495 163 R N 2.728 123.209 120.500 -0.031 0.000 2.310 163 R HA 0.420 4.760 4.340 -0.000 0.000 0.324 163 R C -0.215 176.064 176.300 -0.035 0.000 0.955 163 R CA -0.314 55.769 56.100 -0.029 0.000 0.830 163 R CB 0.696 30.981 30.300 -0.026 0.000 1.154 163 R HN 0.488 nan 8.270 nan 0.000 0.458 164 L N 0.333 121.534 121.223 -0.037 0.000 2.840 164 L HA 0.314 4.654 4.340 -0.000 0.000 0.249 164 L C 0.218 177.057 176.870 -0.052 0.000 1.119 164 L CA 0.365 55.175 54.840 -0.050 0.000 0.930 164 L CB 1.152 43.179 42.059 -0.052 0.000 1.295 164 L HN 0.413 nan 8.230 nan 0.000 0.534 165 S N -0.524 115.154 115.700 -0.036 0.000 2.618 165 S HA 0.767 5.237 4.470 -0.000 0.000 0.277 165 S C -1.787 172.814 174.600 0.001 0.000 1.138 165 S CA -0.550 57.631 58.200 -0.033 0.000 0.844 165 S CB 1.495 64.669 63.200 -0.044 0.000 1.127 165 S HN 0.204 nan 8.310 nan 0.000 0.474 166 Q N 1.473 121.295 119.800 0.037 0.000 2.418 166 Q HA 0.678 5.018 4.340 -0.000 0.000 0.282 166 Q C -1.521 174.563 176.000 0.140 0.000 1.044 166 Q CA -0.858 54.999 55.803 0.089 0.000 0.813 166 Q CB 1.956 30.777 28.738 0.138 0.000 1.428 166 Q HN 0.658 nan 8.270 nan 0.000 0.402 167 I N 1.114 121.678 120.570 -0.010 0.000 2.498 167 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 167 I C -1.378 174.447 176.117 -0.488 0.000 1.032 167 I CA -0.969 60.197 61.300 -0.223 0.000 1.073 167 I CB 1.915 39.699 38.000 -0.359 0.000 1.251 167 I HN 0.770 nan 8.210 nan 0.000 0.426 168 R N 6.990 127.136 120.500 -0.590 0.000 2.343 168 R HA 0.501 4.841 4.340 -0.000 0.000 0.320 168 R C -1.744 174.251 176.300 -0.507 0.000 0.956 168 R CA -0.428 55.307 56.100 -0.607 0.000 0.836 168 R CB 0.926 30.683 30.300 -0.904 0.000 1.151 168 R HN 0.434 nan 8.270 nan 0.000 0.450 169 F N 3.735 123.620 119.950 -0.109 0.000 2.377 169 F HA 0.534 5.061 4.527 -0.000 0.000 0.328 169 F C 0.643 176.411 175.800 -0.054 0.000 1.094 169 F CA -0.430 57.537 58.000 -0.056 0.000 1.093 169 F CB 1.179 40.163 39.000 -0.026 0.000 1.214 169 F HN 0.464 nan 8.300 nan 0.000 0.518 170 R N 0.952 121.541 120.500 0.147 0.000 2.692 170 R HA 0.768 5.108 4.340 -0.000 0.000 0.269 170 R C -2.255 174.088 176.300 0.072 0.000 1.030 170 R CA -0.905 55.244 56.100 0.081 0.000 0.882 170 R CB 1.382 31.705 30.300 0.039 0.000 1.250 170 R HN 0.647 nan 8.270 nan 0.000 0.465 171 I N 2.136 122.743 120.570 0.062 0.000 2.410 171 I HA 0.507 4.677 4.170 -0.000 0.000 0.286 171 I C 0.680 176.833 176.117 0.059 0.000 1.009 171 I CA 0.342 61.673 61.300 0.052 0.000 1.111 171 I CB 1.761 39.785 38.000 0.039 0.000 1.262 171 I HN 1.052 nan 8.210 nan 0.000 0.443 172 G N 4.967 113.802 108.800 0.058 0.000 2.682 172 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 172 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 172 G C -0.351 174.640 174.900 0.151 0.000 1.333 172 G CA -0.202 44.949 45.100 0.085 0.000 0.904 172 G HN 0.835 nan 8.290 nan 0.000 0.569 173 H N -0.011 119.084 119.070 0.042 0.000 2.569 173 H HA 0.513 5.069 4.556 -0.000 0.000 0.247 173 H C 0.624 175.992 175.328 0.066 0.000 1.346 173 H CA -0.118 55.959 56.048 0.050 0.000 1.502 173 H CB 0.042 29.830 29.762 0.043 0.000 1.512 173 H HN 0.899 nan 8.280 nan 0.000 0.502 174 A N 6.068 128.988 122.820 0.167 0.000 3.135 174 A HA 0.166 4.486 4.320 -0.000 0.000 0.253 174 A C 0.069 177.733 177.584 0.133 0.000 1.638 174 A CA -0.443 51.678 52.037 0.141 0.000 1.295 174 A CB -0.586 18.515 19.000 0.168 0.000 1.106 174 A HN 0.405 nan 8.150 nan 0.000 0.648 175 L N -0.154 121.060 121.223 -0.014 0.000 2.472 175 L HA 0.260 4.599 4.340 -0.000 0.000 0.260 175 L C 0.203 177.103 176.870 0.050 0.000 1.209 175 L CA -0.119 54.702 54.840 -0.032 0.000 0.817 175 L CB 0.004 41.965 42.059 -0.163 0.000 1.106 175 L HN 0.323 nan 8.230 nan 0.000 0.479 176 L N 1.479 122.729 121.223 0.045 0.000 2.289 176 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 176 L C 0.356 177.243 176.870 0.028 0.000 1.049 176 L CA -0.218 54.651 54.840 0.048 0.000 0.804 176 L CB 0.728 42.802 42.059 0.024 0.000 1.195 176 L HN 0.715 nan 8.230 nan 0.000 0.428 177 N N 0.969 119.685 118.700 0.027 0.000 2.366 177 N HA 0.341 5.081 4.740 -0.000 0.000 0.277 177 N C 1.053 176.569 175.510 0.009 0.000 1.275 177 N CA 0.090 53.149 53.050 0.015 0.000 0.964 177 N CB 0.133 38.630 38.487 0.016 0.000 1.167 177 N HN 0.555 nan 8.380 nan 0.000 0.568 178 E N -0.589 119.616 120.200 0.008 0.000 2.187 178 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 178 E C 1.898 178.496 176.600 -0.002 0.000 1.004 178 E CA 1.957 58.358 56.400 0.003 0.000 0.813 178 E CB -1.175 28.529 29.700 0.007 0.000 0.736 178 E HN 0.609 nan 8.360 nan 0.000 0.468 179 S N 0.012 115.715 115.700 0.004 0.000 2.338 179 S HA -0.174 4.296 4.470 -0.000 0.000 0.218 179 S C 2.132 176.732 174.600 -0.001 0.000 1.032 179 S CA 1.552 59.756 58.200 0.006 0.000 0.999 179 S CB -0.218 62.991 63.200 0.015 0.000 0.905 179 S HN 0.703 nan 8.310 nan 0.000 0.439 180 E N 0.284 120.486 120.200 0.005 0.000 2.208 180 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 180 E C 2.163 178.718 176.600 -0.076 0.000 0.988 180 E CA 1.031 57.431 56.400 0.001 0.000 0.828 180 E CB -0.189 29.544 29.700 0.055 0.000 0.763 180 E HN 0.379 nan 8.360 nan 0.000 0.478 181 V N 1.840 121.696 119.914 -0.096 0.000 2.261 181 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 181 V C 2.839 178.846 176.094 -0.146 0.000 1.047 181 V CA 2.077 64.263 62.300 -0.191 0.000 1.015 181 V CB -1.095 30.651 31.823 -0.128 0.000 0.642 181 V HN 0.388 nan 8.190 nan 0.000 0.446 182 L N -0.631 120.557 121.223 -0.059 0.000 2.083 182 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 182 L C 2.436 179.310 176.870 0.007 0.000 1.083 182 L CA 2.731 57.574 54.840 0.004 0.000 0.752 182 L CB -1.419 40.647 42.059 0.011 0.000 0.899 182 L HN 0.363 nan 8.230 nan 0.000 0.433 183 K N -0.520 119.866 120.400 -0.024 0.000 2.002 183 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 183 K C 2.163 178.731 176.600 -0.054 0.000 1.048 183 K CA 1.503 57.773 56.287 -0.029 0.000 0.930 183 K CB -0.326 32.166 32.500 -0.012 0.000 0.714 183 K HN 0.556 nan 8.250 nan 0.000 0.438 184 L N 0.902 122.062 121.223 -0.105 0.000 2.201 184 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 184 L C 2.342 179.134 176.870 -0.131 0.000 1.105 184 L CA 1.681 56.414 54.840 -0.177 0.000 0.775 184 L CB -0.479 41.338 42.059 -0.402 0.000 0.913 184 L HN 0.351 nan 8.230 nan 0.000 0.440 185 H N 0.921 119.867 119.070 -0.207 0.000 2.387 185 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 185 H C 2.076 177.354 175.328 -0.083 0.000 1.090 185 H CA 2.323 58.283 56.048 -0.147 0.000 1.332 185 H CB -0.036 29.650 29.762 -0.127 0.000 1.386 185 H HN 0.493 nan 8.280 nan 0.000 0.516 186 E N -0.233 119.850 120.200 -0.196 0.000 2.015 186 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 186 E C 2.455 178.967 176.600 -0.147 0.000 0.991 186 E CA 1.982 58.243 56.400 -0.232 0.000 0.802 186 E CB -1.659 27.964 29.700 -0.130 0.000 0.759 186 E HN 0.622 nan 8.360 nan 0.000 0.447 187 T N -0.571 113.934 114.554 -0.082 0.000 2.607 187 T HA 0.034 4.384 4.350 -0.000 0.000 0.267 187 T C 1.022 175.704 174.700 -0.031 0.000 1.049 187 T CA 2.673 64.747 62.100 -0.043 0.000 1.162 187 T CB -0.433 68.427 68.868 -0.013 0.000 0.863 187 T HN 0.808 nan 8.240 nan 0.000 0.424 188 E N 1.005 121.194 120.200 -0.019 0.000 2.191 188 E HA 0.526 4.876 4.350 -0.000 0.000 0.263 188 E C -0.227 176.424 176.600 0.085 0.000 0.881 188 E CA -0.603 55.822 56.400 0.042 0.000 0.757 188 E CB 0.919 30.672 29.700 0.088 0.000 1.147 188 E HN 0.507 nan 8.360 nan 0.000 0.414 189 T N 3.025 117.643 114.554 0.107 0.000 2.761 189 T HA 0.172 4.522 4.350 -0.000 0.000 0.287 189 T C 1.251 176.117 174.700 0.276 0.000 0.931 189 T CA -0.245 61.980 62.100 0.209 0.000 1.164 189 T CB -0.139 68.796 68.868 0.112 0.000 0.876 189 T HN 0.506 nan 8.240 nan 0.000 0.534 190 L N 2.885 124.275 121.223 0.277 0.000 2.492 190 L HA 0.167 4.507 4.340 -0.000 0.000 0.223 190 L C 0.684 177.574 176.870 0.033 0.000 1.132 190 L CA 0.010 54.891 54.840 0.069 0.000 0.850 190 L CB -0.202 41.747 42.059 -0.184 0.000 0.966 190 L HN 0.544 nan 8.230 nan 0.000 0.454 191 V N -4.449 115.464 119.914 -0.001 0.000 2.971 191 V HA 0.858 4.978 4.120 -0.000 0.000 0.309 191 V C -0.251 175.887 176.094 0.073 0.000 1.130 191 V CA -1.003 61.303 62.300 0.011 0.000 0.964 191 V CB 1.427 33.198 31.823 -0.087 0.000 1.029 191 V HN -0.063 nan 8.190 nan 0.000 0.427 197 N N 0.948 119.621 118.700 -0.044 0.000 2.386 197 N HA 0.148 4.888 4.740 -0.000 0.000 0.273 197 N C 0.193 175.691 175.510 -0.021 0.000 1.331 197 N CA 0.454 53.489 53.050 -0.025 0.000 0.891 197 N CB 0.429 38.900 38.487 -0.027 0.000 1.139 197 N HN 0.087 nan 8.380 nan 0.000 0.487 198 V N 1.924 121.833 119.914 -0.008 0.000 2.737 198 V HA 0.105 4.225 4.120 -0.000 0.000 0.320 198 V C 1.057 177.161 176.094 0.016 0.000 1.174 198 V CA -0.542 61.755 62.300 -0.005 0.000 1.355 198 V CB 0.067 31.877 31.823 -0.020 0.000 1.558 198 V HN 0.615 nan 8.190 nan 0.000 0.618 203 I N -0.456 120.140 120.570 0.045 0.000 2.519 203 I HA 0.726 4.896 4.170 -0.000 0.000 0.287 203 I C 0.729 176.826 176.117 -0.033 0.000 1.047 203 I CA -0.683 60.611 61.300 -0.010 0.000 1.381 203 I CB 1.377 39.357 38.000 -0.034 0.000 1.417 203 I HN 0.754 nan 8.210 nan 0.000 0.540 204 A N 6.493 129.280 122.820 -0.054 0.000 2.407 204 A HA 0.657 4.977 4.320 -0.000 0.000 0.248 204 A C -0.544 176.975 177.584 -0.108 0.000 1.082 204 A CA -0.245 51.731 52.037 -0.101 0.000 0.785 204 A CB 0.352 19.259 19.000 -0.155 0.000 1.020 204 A HN 0.667 nan 8.150 nan 0.000 0.489 205 L N 1.481 122.630 121.223 -0.124 0.000 2.385 205 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 205 L C 0.418 177.223 176.870 -0.108 0.000 0.990 205 L CA 0.256 55.042 54.840 -0.089 0.000 0.821 205 L CB 2.114 44.142 42.059 -0.052 0.000 1.279 205 L HN 0.866 nan 8.230 nan 0.000 0.412 206 S N 1.879 117.522 115.700 -0.095 0.000 2.677 206 S HA 0.806 5.276 4.470 -0.000 0.000 0.304 206 S C -0.674 173.871 174.600 -0.092 0.000 1.108 206 S CA -0.775 57.356 58.200 -0.115 0.000 0.944 206 S CB 1.917 65.024 63.200 -0.154 0.000 1.127 206 S HN 0.354 nan 8.310 nan 0.000 0.511 207 I N 1.569 122.069 120.570 -0.116 0.000 2.385 207 I HA 0.395 4.565 4.170 -0.000 0.000 0.294 207 I C -0.674 175.372 176.117 -0.118 0.000 0.988 207 I CA -0.295 60.955 61.300 -0.084 0.000 1.265 207 I CB 1.170 39.112 38.000 -0.097 0.000 1.388 207 I HN 0.751 nan 8.210 nan 0.000 0.480 208 D N 7.572 127.977 120.400 0.008 0.000 2.467 208 D HA 0.217 4.857 4.640 -0.000 0.000 0.220 208 D C 0.136 176.503 176.300 0.111 0.000 1.103 208 D CA -0.088 53.974 54.000 0.103 0.000 0.886 208 D CB 0.605 41.511 40.800 0.178 0.000 1.025 208 D HN 0.495 nan 8.370 nan 0.000 0.514 209 L N 3.201 124.555 121.223 0.219 0.000 2.685 209 L HA 0.192 4.532 4.340 -0.000 0.000 0.233 209 L C 2.032 178.848 176.870 -0.089 0.000 1.173 209 L CA -0.107 54.756 54.840 0.038 0.000 0.961 209 L CB 0.254 42.324 42.059 0.017 0.000 1.217 209 L HN 0.135 nan 8.230 nan 0.000 0.478 210 K N 0.642 120.931 120.400 -0.186 0.000 2.044 210 K HA 0.281 4.601 4.320 -0.000 0.000 0.204 210 K C 0.765 177.164 176.600 -0.335 0.000 1.045 210 K CA 0.908 56.974 56.287 -0.368 0.000 0.951 210 K CB 0.346 32.535 32.500 -0.519 0.000 0.738 210 K HN 0.291 nan 8.250 nan 0.000 0.443 211 G N -1.086 107.394 108.800 -0.534 0.000 2.353 211 G HA2 0.227 4.187 3.960 -0.000 0.000 0.308 211 G HA3 0.227 4.187 3.960 -0.000 0.000 0.308 211 G C -1.714 172.677 174.900 -0.849 0.000 1.418 211 G CA -1.033 43.756 45.100 -0.518 0.000 0.966 211 G HN 0.065 nan 8.290 nan 0.000 0.638 212 F N 0.661 120.623 119.950 0.019 0.000 2.561 212 F HA 0.675 5.202 4.527 -0.000 0.000 0.313 212 F C 0.960 176.783 175.800 0.037 0.000 1.126 212 F CA 0.432 58.446 58.000 0.023 0.000 0.918 212 F CB 2.172 41.182 39.000 0.017 0.000 1.199 212 F HN 1.741 nan 8.300 nan 0.000 0.444 213 G N 1.237 110.159 108.800 0.203 0.000 2.601 213 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.261 213 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.261 213 G C 0.703 175.654 174.900 0.084 0.000 1.289 213 G CA 0.532 45.709 45.100 0.128 0.000 0.920 213 G HN 1.011 nan 8.290 nan 0.000 0.571 214 E N -0.651 119.590 120.200 0.069 0.000 2.028 214 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 214 E C 2.297 178.910 176.600 0.021 0.000 0.988 214 E CA 2.023 58.444 56.400 0.034 0.000 0.799 214 E CB -0.627 29.087 29.700 0.023 0.000 0.755 214 E HN 0.638 nan 8.360 nan 0.000 0.447 215 N N -0.414 118.313 118.700 0.045 0.000 2.457 215 N HA 0.159 4.899 4.740 -0.000 0.000 0.180 215 N C 1.228 176.801 175.510 0.104 0.000 1.050 215 N CA 1.086 54.125 53.050 -0.018 0.000 0.906 215 N CB 0.628 39.063 38.487 -0.087 0.000 0.968 215 N HN 0.721 nan 8.380 nan 0.000 0.445 216 G N 0.677 109.571 108.800 0.157 0.000 2.303 216 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 216 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 216 G C -0.444 174.578 174.900 0.204 0.000 1.106 216 G CA -0.302 44.873 45.100 0.125 0.000 0.900 216 G HN 0.329 nan 8.290 nan 0.000 0.495 217 L N -0.019 121.342 121.223 0.229 0.000 2.418 217 L HA 0.575 4.915 4.340 -0.000 0.000 0.274 217 L C 1.393 178.275 176.870 0.020 0.000 1.135 217 L CA -0.043 54.818 54.840 0.035 0.000 0.870 217 L CB 0.611 42.684 42.059 0.023 0.000 1.154 217 L HN 0.158 nan 8.230 nan 0.000 0.462 218 I N 3.495 123.984 120.570 -0.134 0.000 2.731 218 I HA 0.407 4.577 4.170 -0.000 0.000 0.260 218 I C 1.188 177.278 176.117 -0.046 0.000 1.138 218 I CA 1.016 62.281 61.300 -0.059 0.000 1.461 218 I CB -0.273 37.666 38.000 -0.103 0.000 1.128 218 I HN 0.819 nan 8.210 nan 0.000 0.438 219 G N -1.781 106.858 108.800 -0.267 0.000 2.404 219 G HA2 0.162 4.122 3.960 -0.000 0.000 0.253 219 G HA3 0.162 4.122 3.960 -0.000 0.000 0.253 219 G C -1.812 172.723 174.900 -0.608 0.000 1.253 219 G CA -0.725 44.191 45.100 -0.307 0.000 0.917 219 G HN -0.174 nan 8.290 nan 0.000 0.480 220 Y N 0.052 120.335 120.300 -0.030 0.000 2.442 220 Y HA 0.759 5.309 4.550 -0.000 0.000 0.344 220 Y C 0.463 176.467 175.900 0.173 0.000 0.976 220 Y CA -0.738 57.394 58.100 0.054 0.000 1.040 220 Y CB 2.323 40.741 38.460 -0.069 0.000 1.228 220 Y HN 0.569 nan 8.280 nan 0.000 0.451 221 R N 1.211 121.906 120.500 0.324 0.000 2.346 221 R HA 0.565 4.905 4.340 -0.000 0.000 0.311 221 R C 0.199 176.649 176.300 0.251 0.000 0.983 221 R CA -0.669 55.498 56.100 0.111 0.000 0.880 221 R CB 0.895 31.183 30.300 -0.021 0.000 1.100 221 R HN 0.964 nan 8.270 nan 0.000 0.453 222 G N 3.391 112.254 108.800 0.104 0.000 2.380 222 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.242 222 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.242 222 G C -0.492 174.222 174.900 -0.309 0.000 1.298 222 G CA -0.304 44.708 45.100 -0.147 0.000 0.878 222 G HN 0.544 nan 8.290 nan 0.000 0.542 223 K N 1.180 121.456 120.400 -0.207 0.000 2.270 223 K HA 0.142 4.462 4.320 -0.000 0.000 0.276 223 K C 0.490 176.888 176.600 -0.337 0.000 1.023 223 K CA -0.295 55.871 56.287 -0.202 0.000 0.955 223 K CB 1.071 33.523 32.500 -0.079 0.000 0.975 223 K HN 0.687 nan 8.250 nan 0.000 0.471 224 H N 0.314 119.218 119.070 -0.275 0.000 2.548 224 H HA 0.027 4.583 4.556 -0.000 0.000 0.268 224 H C -0.242 174.685 175.328 -0.668 0.000 0.975 224 H CA 0.626 56.366 56.048 -0.513 0.000 1.195 224 H CB 0.267 29.651 29.762 -0.630 0.000 1.397 224 H HN 0.353 nan 8.280 nan 0.000 0.572 225 H N -0.110 118.973 119.070 0.023 0.000 2.924 225 H HA 0.327 4.883 4.556 -0.000 0.000 0.333 225 H C -0.307 174.981 175.328 -0.067 0.000 0.979 225 H CA -0.424 55.617 56.048 -0.010 0.000 1.326 225 H CB 1.398 31.156 29.762 -0.006 0.000 1.600 225 H HN 0.209 nan 8.280 nan 0.000 0.520 226 T N -0.613 113.960 114.554 0.030 0.000 2.816 226 T HA 0.755 5.105 4.350 -0.000 0.000 0.299 226 T C 0.237 174.895 174.700 -0.071 0.000 1.230 226 T CA -0.698 61.319 62.100 -0.138 0.000 1.007 226 T CB 2.001 70.787 68.868 -0.136 0.000 1.289 226 T HN 0.572 nan 8.240 nan 0.000 0.508 227 A N 0.828 123.547 122.820 -0.169 0.000 2.281 227 A HA 0.650 4.970 4.320 -0.000 0.000 0.271 227 A C 0.337 178.038 177.584 0.196 0.000 1.196 227 A CA -0.536 51.516 52.037 0.026 0.000 0.807 227 A CB -0.313 18.719 19.000 0.052 0.000 1.138 227 A HN 1.004 nan 8.150 nan 0.000 0.506 228 V N -0.223 119.783 119.914 0.154 0.000 2.567 228 V HA 0.363 4.483 4.120 -0.000 0.000 0.289 228 V C -0.119 175.963 176.094 -0.020 0.000 1.049 228 V CA -0.402 61.953 62.300 0.091 0.000 0.969 228 V CB 1.285 33.148 31.823 0.066 0.000 0.995 228 V HN 0.515 nan 8.190 nan 0.000 0.471 229 V N 3.320 123.129 119.914 -0.174 0.000 2.370 229 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 229 V C 0.075 176.128 176.094 -0.069 0.000 1.023 229 V CA -0.588 61.472 62.300 -0.401 0.000 0.857 229 V CB 1.499 32.942 31.823 -0.633 0.000 0.985 229 V HN 0.879 nan 8.190 nan 0.000 0.443 230 D N 3.723 124.204 120.400 0.135 0.000 2.338 230 D HA 0.058 4.698 4.640 -0.000 0.000 0.255 230 D C 1.154 177.451 176.300 -0.004 0.000 1.237 230 D CA -0.021 54.009 54.000 0.049 0.000 0.883 230 D CB 1.953 42.779 40.800 0.043 0.000 1.087 230 D HN 0.469 nan 8.370 nan 0.000 0.485 231 V N 1.656 121.548 119.914 -0.037 0.000 2.759 231 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 231 V C 1.013 177.080 176.094 -0.045 0.000 1.080 231 V CA 1.203 63.473 62.300 -0.050 0.000 1.101 231 V CB -0.112 31.678 31.823 -0.056 0.000 0.698 231 V HN 0.296 nan 8.190 nan 0.000 0.477 232 D N 0.608 120.984 120.400 -0.040 0.000 2.333 232 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 232 D C 1.116 177.387 176.300 -0.048 0.000 0.984 232 D CA 0.833 54.807 54.000 -0.042 0.000 0.873 232 D CB 0.138 40.915 40.800 -0.038 0.000 0.935 232 D HN 0.543 nan 8.370 nan 0.000 0.521 233 K N 0.246 120.613 120.400 -0.054 0.000 3.350 233 K HA 0.204 4.524 4.320 -0.000 0.000 0.181 233 K C 0.717 177.255 176.600 -0.103 0.000 1.064 233 K CA -0.088 56.149 56.287 -0.083 0.000 0.839 233 K CB 0.968 33.405 32.500 -0.104 0.000 0.819 233 K HN -0.170 nan 8.250 nan 0.000 0.523 234 K N 0.273 120.640 120.400 -0.054 0.000 2.209 234 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 234 K C 1.839 178.416 176.600 -0.039 0.000 1.048 234 K CA 1.360 57.645 56.287 -0.003 0.000 0.940 234 K CB 0.034 32.508 32.500 -0.044 0.000 0.729 234 K HN 0.240 nan 8.250 nan 0.000 0.451 235 A N 1.967 124.736 122.820 -0.085 0.000 2.168 235 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 235 A C 2.063 179.574 177.584 -0.122 0.000 1.152 235 A CA 1.011 52.998 52.037 -0.083 0.000 0.716 235 A CB -0.496 18.464 19.000 -0.068 0.000 0.794 235 A HN 0.490 nan 8.150 nan 0.000 0.465 236 Q N -0.453 119.205 119.800 -0.237 0.000 2.437 236 Q HA -0.125 4.215 4.340 -0.000 0.000 0.210 236 Q C -0.176 175.635 176.000 -0.315 0.000 0.972 236 Q CA 0.768 56.388 55.803 -0.306 0.000 0.903 236 Q CB -0.313 28.183 28.738 -0.404 0.000 0.967 236 Q HN 0.694 nan 8.270 nan 0.000 0.486 237 H N 1.399 120.442 119.070 -0.046 0.000 2.473 237 H HA 0.265 4.821 4.556 -0.000 0.000 0.327 237 H C -1.044 174.319 175.328 0.057 0.000 1.105 237 H CA -0.816 55.233 56.048 0.003 0.000 1.280 237 H CB 1.141 30.763 29.762 -0.234 0.000 1.450 237 H HN 0.218 nan 8.280 nan 0.000 0.492 238 D N 1.654 122.211 120.400 0.262 0.000 2.351 238 D HA -0.007 4.633 4.640 -0.000 0.000 0.251 238 D C 1.741 178.205 176.300 0.274 0.000 1.137 238 D CA -0.200 53.919 54.000 0.198 0.000 0.879 238 D CB 1.620 42.512 40.800 0.153 0.000 1.181 238 D HN 0.342 nan 8.370 nan 0.000 0.448 239 V N 1.133 121.171 119.914 0.207 0.000 2.469 239 V HA -0.228 3.892 4.120 -0.000 0.000 0.251 239 V C 1.615 177.921 176.094 0.353 0.000 1.064 239 V CA 1.301 63.761 62.300 0.268 0.000 1.066 239 V CB -0.585 31.279 31.823 0.069 0.000 0.667 239 V HN 0.424 nan 8.190 nan 0.000 0.461 240 L N 0.682 122.053 121.223 0.248 0.000 2.552 240 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 240 L C 1.777 178.717 176.870 0.117 0.000 1.146 240 L CA 1.241 56.206 54.840 0.208 0.000 0.858 240 L CB -1.116 41.042 42.059 0.166 0.000 0.969 240 L HN 0.332 nan 8.230 nan 0.000 0.451 241 D N -1.586 118.869 120.400 0.092 0.000 2.323 241 D HA -0.029 4.611 4.640 -0.000 0.000 0.209 241 D C 1.565 177.517 176.300 -0.579 0.000 0.973 241 D CA 0.989 54.876 54.000 -0.189 0.000 0.874 241 D CB 0.179 40.871 40.800 -0.180 0.000 0.930 241 D HN 0.291 nan 8.370 nan 0.000 0.521 242 F N -2.377 117.487 119.950 -0.143 0.000 2.834 242 F HA 0.284 4.811 4.527 -0.000 0.000 0.332 242 F C -0.079 175.374 175.800 -0.579 0.000 1.056 242 F CA -0.510 57.218 58.000 -0.453 0.000 1.178 242 F CB 0.638 39.115 39.000 -0.871 0.000 1.037 242 F HN -0.198 nan 8.300 nan 0.000 0.580 243 W N 0.984 122.396 121.300 0.187 0.000 2.844 243 W HA 0.550 5.210 4.660 -0.000 0.000 0.340 243 W C -0.665 175.976 176.519 0.204 0.000 1.093 243 W CA -0.685 56.781 57.345 0.201 0.000 1.212 243 W CB 1.012 30.535 29.460 0.105 0.000 1.422 243 W HN -0.343 nan 8.180 nan 0.000 0.515 244 E N 3.841 124.310 120.200 0.449 0.000 2.114 244 E HA 0.255 4.605 4.350 -0.000 0.000 0.266 244 E C -2.206 174.542 176.600 0.246 0.000 0.896 244 E CA -1.993 54.580 56.400 0.288 0.000 0.750 244 E CB 1.429 31.229 29.700 0.167 0.000 1.121 244 E HN -0.085 nan 8.360 nan 0.000 0.413 245 P HA 0.054 nan 4.420 nan 0.000 0.271 245 P C -0.722 176.229 177.300 -0.582 0.000 1.216 245 P CA 0.072 62.925 63.100 -0.411 0.000 0.776 245 P CB 0.882 32.363 31.700 -0.365 0.000 0.881 246 L N 3.432 124.205 121.223 -0.751 0.000 2.341 246 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 246 L C 0.026 176.491 176.870 -0.674 0.000 1.005 246 L CA -0.699 53.842 54.840 -0.498 0.000 0.818 246 L CB 0.916 42.856 42.059 -0.200 0.000 1.259 246 L HN 0.278 nan 8.230 nan 0.000 0.418 247 F N 0.864 120.788 119.950 -0.043 0.000 2.538 247 F HA 0.671 5.198 4.527 -0.000 0.000 0.325 247 F C 0.629 176.398 175.800 -0.053 0.000 1.066 247 F CA -0.876 57.095 58.000 -0.048 0.000 0.946 247 F CB 1.724 40.705 39.000 -0.031 0.000 1.199 247 F HN 0.457 nan 8.300 nan 0.000 0.473 248 A N 1.746 124.647 122.820 0.135 0.000 2.462 248 A HA 0.758 5.078 4.320 -0.000 0.000 0.243 248 A C 0.106 177.711 177.584 0.036 0.000 1.076 248 A CA 0.065 52.119 52.037 0.028 0.000 0.773 248 A CB 0.057 19.039 19.000 -0.031 0.000 1.010 248 A HN 1.066 nan 8.150 nan 0.000 0.493 249 R N 1.240 121.741 120.500 0.002 0.000 2.604 249 R HA 0.664 5.004 4.340 -0.000 0.000 0.261 249 R C 0.879 177.163 176.300 -0.026 0.000 1.080 249 R CA 0.378 56.473 56.100 -0.008 0.000 0.917 249 R CB 0.035 30.340 30.300 0.008 0.000 1.252 249 R HN 2.874 nan 8.270 nan 0.000 0.456 250 G N -0.006 108.774 108.800 -0.033 0.000 2.583 250 G HA2 0.222 4.182 3.960 -0.000 0.000 0.292 250 G HA3 0.222 4.182 3.960 -0.000 0.000 0.292 250 G C 0.807 175.676 174.900 -0.051 0.000 1.203 250 G CA 1.653 46.730 45.100 -0.038 0.000 0.987 250 G HN 2.343 nan 8.290 nan 0.000 0.554 251 R N -0.050 120.420 120.500 -0.049 0.000 2.623 251 R HA 0.694 5.034 4.340 -0.000 0.000 0.271 251 R C 0.953 177.212 176.300 -0.068 0.000 1.043 251 R CA 1.213 57.279 56.100 -0.057 0.000 1.083 251 R CB -0.370 29.900 30.300 -0.049 0.000 0.974 251 R HN 2.428 nan 8.270 nan 0.000 0.436 252 A N 2.959 125.729 122.820 -0.082 0.000 2.906 252 A HA 0.432 4.752 4.320 -0.000 0.000 0.289 252 A C 0.170 177.727 177.584 -0.045 0.000 1.675 252 A CA 0.275 52.256 52.037 -0.094 0.000 1.372 252 A CB -0.767 18.125 19.000 -0.181 0.000 1.091 252 A HN 0.914 nan 8.150 nan 0.000 0.579 253 E N 0.585 120.748 120.200 -0.061 0.000 2.375 253 E HA 0.630 4.980 4.350 -0.000 0.000 0.280 253 E C -1.840 174.705 176.600 -0.091 0.000 0.972 253 E CA -0.979 55.375 56.400 -0.076 0.000 0.782 253 E CB 1.283 30.933 29.700 -0.083 0.000 1.229 253 E HN 0.287 nan 8.360 nan 0.000 0.439 254 L N 2.537 123.686 121.223 -0.125 0.000 2.438 254 L HA 0.502 4.842 4.340 -0.000 0.000 0.270 254 L C -1.603 175.168 176.870 -0.165 0.000 0.972 254 L CA -0.594 54.157 54.840 -0.149 0.000 0.831 254 L CB 1.716 43.650 42.059 -0.209 0.000 1.273 254 L HN 0.736 nan 8.230 nan 0.000 0.405 255 I N 6.062 126.563 120.570 -0.114 0.000 2.421 255 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 255 I C -0.226 175.847 176.117 -0.074 0.000 1.089 255 I CA 0.128 61.383 61.300 -0.075 0.000 1.354 255 I CB 0.319 38.306 38.000 -0.021 0.000 1.413 255 I HN 0.440 nan 8.210 nan 0.000 0.513 256 L N 6.946 128.133 121.223 -0.061 0.000 2.342 256 L HA 0.224 4.564 4.340 -0.000 0.000 0.285 256 L C 0.002 176.981 176.870 0.182 0.000 1.095 256 L CA -0.165 54.679 54.840 0.006 0.000 0.843 256 L CB -0.237 41.844 42.059 0.036 0.000 1.201 256 L HN 0.532 nan 8.230 nan 0.000 0.445 257 D N 4.790 125.343 120.400 0.255 0.000 2.225 257 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 257 D C -1.521 174.910 176.300 0.218 0.000 1.052 257 D CA -1.459 52.666 54.000 0.209 0.000 0.909 257 D CB 2.024 42.930 40.800 0.178 0.000 1.186 257 D HN 0.184 nan 8.370 nan 0.000 0.431 258 P HA -0.091 nan 4.420 nan 0.000 0.215 258 P C 0.598 177.967 177.300 0.115 0.000 1.153 258 P CA 1.456 64.635 63.100 0.132 0.000 0.853 258 P CB 0.096 31.850 31.700 0.090 0.000 0.788 259 D N -0.496 119.965 120.400 0.101 0.000 2.395 259 D HA 0.107 4.747 4.640 -0.000 0.000 0.226 259 D C 0.276 176.702 176.300 0.209 0.000 1.146 259 D CA -0.081 53.973 54.000 0.090 0.000 0.830 259 D CB -0.447 40.354 40.800 0.001 0.000 0.958 259 D HN 0.298 nan 8.370 nan 0.000 0.501 260 E N -1.087 119.221 120.200 0.180 0.000 2.235 260 E HA 0.673 5.023 4.350 -0.000 0.000 0.265 260 E C -1.343 175.246 176.600 -0.018 0.000 0.940 260 E CA -0.872 55.555 56.400 0.046 0.000 0.819 260 E CB 2.540 32.251 29.700 0.019 0.000 1.206 260 E HN 0.306 nan 8.360 nan 0.000 0.409 261 F N 2.025 121.703 119.950 -0.454 0.000 2.547 261 F HA 0.454 4.981 4.527 -0.000 0.000 0.316 261 F C -1.839 173.715 175.800 -0.410 0.000 1.121 261 F CA -0.652 57.185 58.000 -0.270 0.000 0.911 261 F CB 0.900 39.801 39.000 -0.163 0.000 1.179 261 F HN 0.354 nan 8.300 nan 0.000 0.443 262 Y N 6.089 126.077 120.300 -0.520 0.000 2.425 262 Y HA 0.629 5.179 4.550 -0.000 0.000 0.344 262 Y C -0.560 175.058 175.900 -0.469 0.000 0.969 262 Y CA -1.056 56.837 58.100 -0.346 0.000 1.052 262 Y CB 1.857 40.240 38.460 -0.128 0.000 1.215 262 Y HN 0.384 nan 8.280 nan 0.000 0.451 263 I N 5.016 125.523 120.570 -0.105 0.000 2.339 263 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 263 I C -0.690 175.445 176.117 0.029 0.000 0.994 263 I CA -0.167 61.089 61.300 -0.074 0.000 1.191 263 I CB 0.734 38.649 38.000 -0.141 0.000 1.343 263 I HN 0.427 nan 8.210 nan 0.000 0.458 264 L N 6.291 127.533 121.223 0.032 0.000 2.322 264 L HA 0.734 5.074 4.340 -0.000 0.000 0.252 264 L C -0.972 175.938 176.870 0.066 0.000 1.055 264 L CA -1.121 53.749 54.840 0.050 0.000 0.849 264 L CB 2.452 44.528 42.059 0.027 0.000 1.446 264 L HN 0.285 nan 8.230 nan 0.000 0.416 265 V N -0.069 119.908 119.914 0.104 0.000 2.876 265 V HA 0.633 4.753 4.120 -0.000 0.000 0.312 265 V C -0.369 175.805 176.094 0.133 0.000 1.085 265 V CA -0.324 62.042 62.300 0.111 0.000 0.945 265 V CB 2.443 34.306 31.823 0.067 0.000 1.017 265 V HN 0.872 nan 8.190 nan 0.000 0.428 266 S N 5.864 121.630 115.700 0.111 0.000 2.584 266 S HA 0.418 4.888 4.470 -0.000 0.000 0.273 266 S C 0.913 175.583 174.600 0.117 0.000 1.311 266 S CA -0.391 57.861 58.200 0.087 0.000 1.034 266 S CB 1.188 64.431 63.200 0.071 0.000 0.939 266 S HN 0.834 nan 8.310 nan 0.000 0.513 267 R N 0.753 121.292 120.500 0.066 0.000 2.081 267 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 267 R C -0.102 176.239 176.300 0.069 0.000 1.131 267 R CA 1.166 57.308 56.100 0.070 0.000 0.960 267 R CB -0.368 29.914 30.300 -0.031 0.000 0.856 267 R HN 0.683 nan 8.270 nan 0.000 0.436 268 E N 0.633 120.856 120.200 0.040 0.000 2.376 268 E HA 0.154 4.504 4.350 -0.000 0.000 0.266 268 E C -0.783 175.867 176.600 0.083 0.000 1.009 268 E CA 0.048 56.474 56.400 0.043 0.000 0.902 268 E CB 0.991 30.698 29.700 0.012 0.000 0.972 268 E HN 0.225 nan 8.360 nan 0.000 0.439 269 A N 3.269 126.140 122.820 0.085 0.000 2.289 269 A HA 0.483 4.803 4.320 -0.000 0.000 0.298 269 A C -0.503 177.159 177.584 0.130 0.000 1.208 269 A CA -0.576 51.524 52.037 0.106 0.000 0.845 269 A CB 0.801 19.845 19.000 0.072 0.000 1.125 269 A HN 0.447 nan 8.150 nan 0.000 0.517 270 V N 2.894 122.938 119.914 0.217 0.000 2.919 270 V HA 0.674 4.794 4.120 -0.000 0.000 0.316 270 V C -1.078 175.252 176.094 0.394 0.000 1.077 270 V CA -0.593 61.860 62.300 0.254 0.000 0.977 270 V CB 2.119 34.049 31.823 0.178 0.000 1.039 270 V HN 1.077 nan 8.190 nan 0.000 0.441 271 H N 2.730 121.942 119.070 0.237 0.000 2.679 271 H HA 0.727 5.283 4.556 -0.000 0.000 0.360 271 H C -1.469 174.050 175.328 0.317 0.000 1.105 271 H CA -0.469 55.728 56.048 0.249 0.000 1.196 271 H CB 2.022 31.864 29.762 0.134 0.000 1.636 271 H HN 0.435 nan 8.280 nan 0.000 0.531 272 V N 7.477 127.330 119.914 -0.102 0.000 2.409 272 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 272 V C -2.373 173.481 176.094 -0.399 0.000 1.020 272 V CA -1.797 60.477 62.300 -0.044 0.000 0.848 272 V CB 1.381 33.294 31.823 0.149 0.000 0.990 272 V HN 0.757 nan 8.190 nan 0.000 0.430 273 P HA 0.350 nan 4.420 nan 0.000 0.282 273 P C -2.229 175.173 177.300 0.170 0.000 1.249 273 P CA -1.967 61.086 63.100 -0.079 0.000 0.806 273 P CB 0.743 32.448 31.700 0.007 0.000 0.984 274 P HA -0.203 nan 4.420 nan 0.000 0.222 274 P C 0.842 178.227 177.300 0.142 0.000 1.155 274 P CA 1.735 64.925 63.100 0.151 0.000 0.890 274 P CB -0.270 31.511 31.700 0.135 0.000 0.790 275 L N -4.307 117.023 121.223 0.178 0.000 2.627 275 L HA 0.093 4.433 4.340 -0.000 0.000 0.232 275 L C 0.181 176.928 176.870 -0.205 0.000 1.150 275 L CA 0.045 54.892 54.840 0.012 0.000 0.917 275 L CB -0.504 41.539 42.059 -0.027 0.000 1.104 275 L HN -0.002 nan 8.230 nan 0.000 0.445 276 Y N -0.866 119.479 120.300 0.075 0.000 2.545 276 Y HA 0.721 5.271 4.550 -0.000 0.000 0.348 276 Y C 0.099 176.043 175.900 0.073 0.000 1.002 276 Y CA -1.102 57.042 58.100 0.073 0.000 1.039 276 Y CB 1.641 40.159 38.460 0.097 0.000 1.271 276 Y HN -0.169 nan 8.280 nan 0.000 0.467 277 A N 1.075 124.013 122.820 0.196 0.000 2.354 277 A HA 0.983 5.303 4.320 -0.000 0.000 0.321 277 A C -1.141 176.462 177.584 0.031 0.000 1.125 277 A CA -0.255 51.847 52.037 0.109 0.000 0.799 277 A CB 1.206 20.236 19.000 0.050 0.000 1.293 277 A HN 0.912 nan 8.150 nan 0.000 0.452 278 A N 0.016 122.806 122.820 -0.049 0.000 2.486 278 A HA 0.894 5.214 4.320 -0.000 0.000 0.289 278 A C -0.729 176.863 177.584 0.013 0.000 1.176 278 A CA -0.365 51.510 52.037 -0.270 0.000 0.757 278 A CB 1.482 19.987 19.000 -0.826 0.000 1.337 278 A HN 1.006 nan 8.150 nan 0.000 0.423 279 E N 0.736 120.894 120.200 -0.070 0.000 2.343 279 E HA 0.322 4.672 4.350 -0.000 0.000 0.288 279 E C -1.339 175.258 176.600 -0.005 0.000 0.907 279 E CA -0.646 55.824 56.400 0.115 0.000 0.792 279 E CB 1.002 30.807 29.700 0.174 0.000 1.275 279 E HN 0.626 nan 8.360 nan 0.000 0.402 280 M N 3.273 122.937 119.600 0.106 0.000 2.246 280 M HA 0.124 4.604 4.480 -0.000 0.000 0.350 280 M C -0.076 176.233 176.300 0.014 0.000 1.406 280 M CA 0.743 56.075 55.300 0.053 0.000 1.089 280 M CB 0.245 32.958 32.600 0.189 0.000 1.782 280 M HN 0.705 nan 8.290 nan 0.000 0.457 281 T N 3.349 117.904 114.554 0.000 0.000 2.900 281 T HA 0.735 5.085 4.350 -0.000 0.000 0.295 281 T C -2.838 171.870 174.700 0.013 0.000 1.044 281 T CA -1.970 60.128 62.100 -0.003 0.000 0.995 281 T CB 1.829 70.697 68.868 -0.000 0.000 1.072 281 T HN 0.308 nan 8.240 nan 0.000 0.473 282 P HA 0.203 nan 4.420 nan 0.000 0.268 282 P C -0.826 176.498 177.300 0.040 0.000 1.205 282 P CA -0.474 62.619 63.100 -0.012 0.000 0.771 282 P CB 0.080 31.725 31.700 -0.092 0.000 0.858 283 F N 3.500 123.383 119.950 -0.111 0.000 2.468 283 F HA 0.057 4.584 4.527 0.000 0.000 0.356 283 F C 1.011 176.713 175.800 -0.162 0.000 1.167 283 F CA -0.058 57.875 58.000 -0.112 0.000 1.135 283 F CB -0.325 38.622 39.000 -0.089 0.000 1.197 283 F HN 0.258 nan 8.300 nan 0.000 0.569 284 D N 6.127 126.278 120.400 -0.415 0.000 2.116 284 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 284 D C -0.209 175.813 176.300 -0.463 0.000 0.998 284 D CA 1.793 55.567 54.000 -0.377 0.000 0.836 284 D CB -1.216 39.413 40.800 -0.285 0.000 0.951 284 D HN 0.407 nan 8.370 nan 0.000 0.449 285 P HA -0.137 nan 4.420 nan 0.000 0.217 285 P C 0.970 178.063 177.300 -0.345 0.000 1.158 285 P CA 0.891 63.676 63.100 -0.525 0.000 0.887 285 P CB 0.088 31.355 31.700 -0.722 0.000 0.792 286 L N -2.139 118.867 121.223 -0.362 0.000 2.685 286 L HA 0.114 4.454 4.340 -0.000 0.000 0.233 286 L C 2.298 178.840 176.870 -0.546 0.000 1.173 286 L CA 0.298 54.883 54.840 -0.424 0.000 0.961 286 L CB -1.474 40.250 42.059 -0.558 0.000 1.217 286 L HN -0.130 nan 8.230 nan 0.000 0.478 287 V N 0.646 120.331 119.914 -0.382 0.000 2.278 287 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 287 V C 2.317 178.264 176.094 -0.245 0.000 1.062 287 V CA 2.759 64.880 62.300 -0.298 0.000 1.038 287 V CB -0.904 30.791 31.823 -0.214 0.000 0.646 287 V HN 0.416 nan 8.190 nan 0.000 0.447 288 G N -1.340 107.338 108.800 -0.203 0.000 2.598 288 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.215 288 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.215 288 G C 1.411 176.228 174.900 -0.140 0.000 1.131 288 G CA 0.973 45.992 45.100 -0.134 0.000 0.785 288 G HN 0.644 nan 8.290 nan 0.000 0.539 289 E N -0.436 119.608 120.200 -0.259 0.000 2.057 289 E HA 0.282 4.632 4.350 -0.000 0.000 0.191 289 E C 0.363 176.825 176.600 -0.230 0.000 0.959 289 E CA 0.452 56.657 56.400 -0.325 0.000 0.828 289 E CB 0.028 29.376 29.700 -0.587 0.000 0.800 289 E HN 0.493 nan 8.360 nan 0.000 0.460 290 F N -2.645 117.124 119.950 -0.302 0.000 2.645 290 F HA 0.866 5.393 4.527 0.000 0.000 0.310 290 F C -0.516 175.248 175.800 -0.061 0.000 1.102 290 F CA -1.387 56.527 58.000 -0.144 0.000 0.952 290 F CB 0.834 39.728 39.000 -0.177 0.000 1.326 290 F HN -0.146 nan 8.300 nan 0.000 0.456 291 R N 0.828 121.432 120.500 0.173 0.000 2.686 291 R HA 0.792 5.132 4.340 -0.000 0.000 0.286 291 R C -1.768 174.672 176.300 0.234 0.000 0.969 291 R CA -0.704 55.410 56.100 0.023 0.000 0.898 291 R CB 1.284 31.460 30.300 -0.207 0.000 1.183 291 R HN 0.883 nan 8.270 nan 0.000 0.456 292 V N 4.806 124.808 119.914 0.147 0.000 2.479 292 V HA 0.163 4.283 4.120 -0.000 0.000 0.281 292 V C 0.331 176.408 176.094 -0.028 0.000 1.031 292 V CA 0.010 62.397 62.300 0.144 0.000 1.038 292 V CB 0.181 32.077 31.823 0.121 0.000 0.981 292 V HN 0.803 nan 8.190 nan 0.000 0.478 293 H N 4.617 123.690 119.070 0.005 0.000 2.508 293 H HA 0.273 4.829 4.556 -0.000 0.000 0.344 293 H C 0.049 175.290 175.328 -0.144 0.000 1.192 293 H CA -0.305 55.587 56.048 -0.260 0.000 1.290 293 H CB 0.987 30.423 29.762 -0.543 0.000 1.571 293 H HN 0.677 nan 8.280 nan 0.000 0.555 294 Y N -2.687 117.695 120.300 0.137 0.000 4.177 294 Y HA -0.230 4.320 4.550 0.000 0.000 0.227 294 Y C 0.776 176.661 175.900 -0.025 0.000 1.154 294 Y CA -0.045 58.082 58.100 0.046 0.000 1.887 294 Y CB -2.406 36.120 38.460 0.109 0.000 1.594 294 Y HN 0.693 nan 8.280 nan 0.000 0.668 295 A N 0.689 123.524 122.820 0.026 0.000 2.537 295 A HA 0.502 4.822 4.320 -0.000 0.000 0.260 295 A C 1.161 178.673 177.584 -0.120 0.000 1.082 295 A CA 0.887 52.915 52.037 -0.016 0.000 0.765 295 A CB -0.223 18.758 19.000 -0.033 0.000 1.019 295 A HN 0.813 nan 8.150 nan 0.000 0.507 296 G N 0.951 109.661 108.800 -0.151 0.000 3.217 296 G HA2 0.640 4.599 3.960 -0.000 0.000 0.213 296 G HA3 0.640 4.599 3.960 -0.000 0.000 0.213 296 G C -0.820 173.904 174.900 -0.292 0.000 1.294 296 G CA -0.789 44.095 45.100 -0.360 0.000 0.987 296 G HN 0.430 nan 8.290 nan 0.000 0.584 297 F N -0.082 119.820 119.950 -0.080 0.000 2.385 297 F HA 0.565 5.092 4.527 -0.000 0.000 0.336 297 F C -0.231 175.459 175.800 -0.183 0.000 1.100 297 F CA -0.805 57.165 58.000 -0.051 0.000 1.116 297 F CB 1.144 40.115 39.000 -0.048 0.000 1.166 297 F HN 0.044 nan 8.300 nan 0.000 0.511 298 F N 2.132 122.095 119.950 0.022 0.000 2.415 298 F HA 0.290 4.817 4.527 -0.000 0.000 0.348 298 F C 0.442 176.228 175.800 -0.024 0.000 1.119 298 F CA -0.836 57.083 58.000 -0.135 0.000 1.069 298 F CB 0.760 39.573 39.000 -0.312 0.000 1.124 298 F HN 0.371 nan 8.300 nan 0.000 0.472 299 D N 4.943 125.429 120.400 0.143 0.000 2.339 299 D HA 0.158 4.798 4.640 -0.000 0.000 0.245 299 D C -2.311 174.104 176.300 0.192 0.000 1.115 299 D CA -1.272 52.815 54.000 0.146 0.000 0.917 299 D CB 0.815 41.691 40.800 0.126 0.000 1.192 299 D HN 0.142 nan 8.370 nan 0.000 0.428 300 P HA 0.093 nan 4.420 nan 0.000 0.267 300 P C 0.597 177.993 177.300 0.161 0.000 1.209 300 P CA 0.153 63.343 63.100 0.151 0.000 0.763 300 P CB 0.552 32.324 31.700 0.120 0.000 0.816 301 G N 2.459 111.359 108.800 0.168 0.000 2.130 301 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 301 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 301 G C -0.305 174.742 174.900 0.245 0.000 0.999 301 G CA -0.567 44.651 45.100 0.196 0.000 0.686 301 G HN 0.525 nan 8.290 nan 0.000 0.515 302 F N 1.715 121.754 119.950 0.148 0.000 2.467 302 F HA 0.460 4.987 4.527 0.000 0.000 0.362 302 F C 1.255 177.225 175.800 0.283 0.000 1.090 302 F CA 0.926 59.042 58.000 0.193 0.000 1.202 302 F CB 0.787 39.941 39.000 0.256 0.000 1.113 302 F HN 1.170 nan 8.300 nan 0.000 0.541 303 G N 3.418 111.992 108.800 -0.377 0.000 2.351 303 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.297 303 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.297 303 G C -0.188 174.744 174.900 0.052 0.000 1.054 303 G CA 0.291 45.288 45.100 -0.171 0.000 1.123 303 G HN 1.503 nan 8.290 nan 0.000 0.512 311 G N -0.289 108.467 108.800 -0.073 0.000 2.515 311 G HA2 0.515 4.475 3.960 -0.000 0.000 0.686 311 G HA3 0.515 4.475 3.960 -0.000 0.000 0.686 311 G C -0.517 174.371 174.900 -0.021 0.000 1.274 311 G CA 0.467 45.576 45.100 0.014 0.000 0.874 311 G HN 1.558 nan 8.290 nan 0.000 0.631 312 S N -0.746 114.957 115.700 0.006 0.000 2.549 312 S HA 0.753 5.223 4.470 -0.000 0.000 0.280 312 S C 0.267 174.977 174.600 0.184 0.000 1.109 312 S CA -0.632 57.546 58.200 -0.037 0.000 0.905 312 S CB 1.234 64.205 63.200 -0.383 0.000 1.081 312 S HN 0.788 nan 8.310 nan 0.000 0.477 313 R N 1.639 122.221 120.500 0.138 0.000 2.543 313 R HA 0.495 4.835 4.340 -0.000 0.000 0.277 313 R C 0.057 176.533 176.300 0.293 0.000 1.074 313 R CA -0.077 56.128 56.100 0.175 0.000 1.076 313 R CB 0.540 30.879 30.300 0.066 0.000 0.993 313 R HN 0.611 nan 8.270 nan 0.000 0.459 314 A N 3.224 126.210 122.820 0.277 0.000 2.354 314 A HA 0.254 4.574 4.320 -0.000 0.000 0.281 314 A C 0.006 177.684 177.584 0.158 0.000 1.174 314 A CA -0.577 51.624 52.037 0.272 0.000 0.828 314 A CB 0.630 19.791 19.000 0.268 0.000 1.099 314 A HN 0.484 nan 8.150 nan 0.000 0.516 315 V N 4.454 124.439 119.914 0.117 0.000 2.555 315 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 315 V C 0.129 176.267 176.094 0.074 0.000 1.044 315 V CA 0.322 62.660 62.300 0.064 0.000 1.026 315 V CB 0.492 32.329 31.823 0.024 0.000 0.981 315 V HN 0.698 nan 8.190 nan 0.000 0.480 316 L N 4.492 125.761 121.223 0.077 0.000 2.386 316 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 316 L C -0.579 176.352 176.870 0.102 0.000 0.993 316 L CA -0.793 54.109 54.840 0.102 0.000 0.819 316 L CB 2.392 44.511 42.059 0.100 0.000 1.294 316 L HN 0.488 nan 8.230 nan 0.000 0.414 317 E N 1.853 122.157 120.200 0.173 0.000 2.174 317 E HA 0.545 4.895 4.350 -0.000 0.000 0.282 317 E C -1.114 175.632 176.600 0.243 0.000 0.992 317 E CA -0.258 56.263 56.400 0.203 0.000 0.803 317 E CB 2.052 32.078 29.700 0.543 0.000 1.090 317 E HN 0.207 nan 8.360 nan 0.000 0.396 318 V N 3.932 123.954 119.914 0.180 0.000 2.656 318 V HA 0.598 4.718 4.120 -0.000 0.000 0.307 318 V C -0.092 176.210 176.094 0.346 0.000 1.051 318 V CA -0.931 61.532 62.300 0.273 0.000 0.893 318 V CB 1.822 33.734 31.823 0.149 0.000 0.999 318 V HN 0.577 nan 8.190 nan 0.000 0.426 319 R N 1.624 122.362 120.500 0.396 0.000 2.867 319 R HA 0.788 5.128 4.340 -0.000 0.000 0.268 319 R C -0.794 175.708 176.300 0.336 0.000 1.014 319 R CA -0.688 55.608 56.100 0.326 0.000 0.946 319 R CB 2.433 32.789 30.300 0.093 0.000 1.208 319 R HN 0.846 nan 8.270 nan 0.000 0.477 320 S N -1.506 114.360 115.700 0.277 0.000 2.578 320 S HA 0.436 4.906 4.470 -0.000 0.000 0.301 320 S C -0.083 174.624 174.600 0.178 0.000 1.091 320 S CA -0.750 57.594 58.200 0.240 0.000 1.032 320 S CB 1.302 64.649 63.200 0.245 0.000 1.064 320 S HN 0.827 nan 8.310 nan 0.000 0.508 321 H N -0.518 118.630 119.070 0.130 0.000 2.726 321 H HA 0.736 5.292 4.556 -0.000 0.000 0.244 321 H C 1.312 176.687 175.328 0.079 0.000 1.669 321 H CA 0.662 56.765 56.048 0.092 0.000 1.293 321 H CB -1.238 28.555 29.762 0.051 0.000 1.640 321 H HN 1.855 nan 8.280 nan 0.000 0.553 322 E N -0.725 119.527 120.200 0.086 0.000 4.514 322 E HA -0.169 4.181 4.350 -0.000 0.000 0.249 322 E C 0.282 176.926 176.600 0.074 0.000 0.749 322 E CA 1.185 57.625 56.400 0.066 0.000 2.189 322 E CB -2.211 27.517 29.700 0.047 0.000 1.732 322 E HN 1.190 nan 8.360 nan 0.000 0.540 323 V N 2.900 122.870 119.914 0.093 0.000 2.513 323 V HA 0.652 4.772 4.120 -0.000 0.000 0.299 323 V C -2.203 173.986 176.094 0.157 0.000 1.035 323 V CA -1.215 61.151 62.300 0.110 0.000 0.889 323 V CB 1.661 33.549 31.823 0.110 0.000 0.988 323 V HN 0.474 nan 8.190 nan 0.000 0.440 324 P HA 0.170 nan 4.420 nan 0.000 0.268 324 P C -1.140 176.301 177.300 0.236 0.000 1.205 324 P CA 0.101 63.302 63.100 0.169 0.000 0.771 324 P CB 0.516 32.282 31.700 0.109 0.000 0.858 325 F N 2.700 122.683 119.950 0.055 0.000 2.557 325 F HA 0.425 4.952 4.527 -0.000 0.000 0.316 325 F C -0.375 175.419 175.800 -0.010 0.000 1.141 325 F CA -1.164 56.864 58.000 0.047 0.000 0.922 325 F CB 1.193 40.256 39.000 0.105 0.000 1.194 325 F HN 0.093 nan 8.300 nan 0.000 0.443 326 I N 7.345 127.551 120.570 -0.605 0.000 2.311 326 I HA 0.114 4.284 4.170 -0.000 0.000 0.297 326 I C -0.361 175.389 176.117 -0.612 0.000 1.131 326 I CA -0.262 60.754 61.300 -0.474 0.000 1.289 326 I CB 0.207 37.987 38.000 -0.367 0.000 1.446 326 I HN 0.390 nan 8.210 nan 0.000 0.524 327 L N 7.532 128.604 121.223 -0.252 0.000 2.416 327 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 327 L C -0.013 176.768 176.870 -0.148 0.000 1.161 327 L CA 0.683 55.441 54.840 -0.136 0.000 0.845 327 L CB 0.357 42.301 42.059 -0.190 0.000 1.119 327 L HN 0.519 nan 8.230 nan 0.000 0.464 328 E N 2.088 122.231 120.200 -0.095 0.000 2.266 328 E HA 0.200 4.550 4.350 -0.000 0.000 0.268 328 E C -1.301 175.289 176.600 -0.017 0.000 0.879 328 E CA -1.032 55.336 56.400 -0.053 0.000 0.762 328 E CB 1.383 31.055 29.700 -0.047 0.000 1.199 328 E HN 0.639 nan 8.360 nan 0.000 0.422 329 H N 0.759 119.781 119.070 -0.081 0.000 3.140 329 H HA 0.042 4.598 4.556 -0.000 0.000 0.316 329 H C 1.248 176.545 175.328 -0.051 0.000 0.986 329 H CA 2.367 58.373 56.048 -0.071 0.000 1.397 329 H CB 0.267 29.984 29.762 -0.075 0.000 1.377 329 H HN 0.741 nan 8.280 nan 0.000 0.585 330 G N 3.115 111.613 108.800 -0.502 0.000 2.253 330 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.251 330 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.251 330 G C 0.407 175.210 174.900 -0.161 0.000 0.998 330 G CA 0.353 45.263 45.100 -0.317 0.000 0.621 330 G HN 0.891 nan 8.290 nan 0.000 0.524 331 Q N 1.276 121.012 119.800 -0.108 0.000 2.263 331 Q HA 0.467 4.807 4.340 -0.000 0.000 0.289 331 Q C 0.703 176.662 176.000 -0.068 0.000 1.061 331 Q CA 0.045 55.827 55.803 -0.036 0.000 0.927 331 Q CB 0.058 28.802 28.738 0.009 0.000 1.154 331 Q HN 0.487 nan 8.270 nan 0.000 0.378 332 I N 5.222 125.720 120.570 -0.120 0.000 2.533 332 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 332 I C 0.945 176.984 176.117 -0.131 0.000 1.109 332 I CA 0.010 61.121 61.300 -0.315 0.000 1.412 332 I CB 0.565 38.093 38.000 -0.785 0.000 1.396 332 I HN 0.745 nan 8.210 nan 0.000 0.543 333 V N 2.481 122.372 119.914 -0.037 0.000 3.562 333 V HA 0.609 4.729 4.120 -0.000 0.000 0.270 333 V C 0.540 176.730 176.094 0.160 0.000 1.418 333 V CA 0.437 62.897 62.300 0.268 0.000 1.033 333 V CB 0.226 32.202 31.823 0.255 0.000 0.820 333 V HN 0.794 nan 8.190 nan 0.000 0.441 334 G N -0.329 108.481 108.800 0.016 0.000 2.600 334 G HA2 0.773 4.733 3.960 -0.000 0.000 0.293 334 G HA3 0.773 4.733 3.960 -0.000 0.000 0.293 334 G C -1.299 173.613 174.900 0.019 0.000 1.408 334 G CA -0.272 44.865 45.100 0.061 0.000 0.782 334 G HN 0.687 nan 8.290 nan 0.000 0.482 335 R N -0.838 119.688 120.500 0.043 0.000 2.621 335 R HA 0.819 5.159 4.340 -0.000 0.000 0.292 335 R C -1.537 174.729 176.300 -0.057 0.000 0.969 335 R CA -0.795 55.314 56.100 0.014 0.000 0.887 335 R CB 1.603 31.949 30.300 0.076 0.000 1.180 335 R HN 1.113 nan 8.270 nan 0.000 0.450 336 L N 2.577 123.731 121.223 -0.115 0.000 2.276 336 L HA 0.616 4.956 4.340 -0.000 0.000 0.286 336 L C -0.791 175.952 176.870 -0.211 0.000 1.024 336 L CA -0.910 53.769 54.840 -0.268 0.000 0.826 336 L CB 1.841 43.633 42.059 -0.446 0.000 1.211 336 L HN 0.511 nan 8.230 nan 0.000 0.422 337 V N 5.994 125.790 119.914 -0.197 0.000 2.439 337 V HA 0.343 4.463 4.120 -0.000 0.000 0.282 337 V C -0.532 175.469 176.094 -0.155 0.000 1.039 337 V CA -0.492 61.761 62.300 -0.078 0.000 0.913 337 V CB 1.081 32.893 31.823 -0.019 0.000 0.983 337 V HN 0.514 nan 8.190 nan 0.000 0.460 338 Y N 2.954 123.225 120.300 -0.048 0.000 2.342 338 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 338 Y C 0.365 176.274 175.900 0.015 0.000 1.067 338 Y CA -0.273 57.814 58.100 -0.022 0.000 1.128 338 Y CB 1.561 39.974 38.460 -0.079 0.000 1.200 338 Y HN 0.648 nan 8.280 nan 0.000 0.464 339 E N 1.639 121.951 120.200 0.186 0.000 2.317 339 E HA 0.268 4.618 4.350 -0.000 0.000 0.270 339 E C -1.340 175.309 176.600 0.082 0.000 0.885 339 E CA -0.865 55.605 56.400 0.117 0.000 0.760 339 E CB 1.035 30.802 29.700 0.111 0.000 1.227 339 E HN 0.642 nan 8.360 nan 0.000 0.434 340 H N 3.268 122.359 119.070 0.036 0.000 2.764 340 H HA 0.105 4.661 4.556 -0.000 0.000 0.341 340 H C 0.244 175.503 175.328 -0.114 0.000 1.072 340 H CA 0.282 56.223 56.048 -0.178 0.000 1.444 340 H CB 0.614 30.280 29.762 -0.160 0.000 1.458 340 H HN 0.408 nan 8.280 nan 0.000 0.572 341 M N 3.721 123.299 119.600 -0.037 0.000 2.250 341 M HA -0.004 4.476 4.480 -0.000 0.000 0.344 341 M C 1.731 178.023 176.300 -0.013 0.000 1.150 341 M CA -0.186 55.108 55.300 -0.010 0.000 1.147 341 M CB 0.848 33.439 32.600 -0.016 0.000 1.498 341 M HN 0.558 nan 8.290 nan 0.000 0.461 342 L N 0.567 121.789 121.223 -0.002 0.000 2.046 342 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 342 L C 0.840 177.698 176.870 -0.021 0.000 1.077 342 L CA 1.488 56.321 54.840 -0.013 0.000 0.747 342 L CB -0.055 42.003 42.059 -0.002 0.000 0.896 342 L HN 0.704 nan 8.230 nan 0.000 0.432 343 E N -1.659 118.535 120.200 -0.010 0.000 2.446 343 E HA 0.270 4.620 4.350 -0.000 0.000 0.267 343 E C -0.933 175.669 176.600 0.004 0.000 0.955 343 E CA -0.945 55.452 56.400 -0.006 0.000 0.842 343 E CB 1.661 31.361 29.700 -0.001 0.000 1.504 343 E HN -0.095 nan 8.360 nan 0.000 0.438 344 K N 2.173 122.581 120.400 0.013 0.000 2.382 344 K HA 0.179 4.499 4.320 -0.000 0.000 0.275 344 K C -2.132 174.484 176.600 0.026 0.000 1.009 344 K CA -1.368 54.935 56.287 0.027 0.000 0.970 344 K CB 0.331 32.851 32.500 0.033 0.000 0.934 344 K HN 0.206 nan 8.250 nan 0.000 0.479 345 P HA 0.091 nan 4.420 nan 0.000 0.276 345 P C -0.939 176.378 177.300 0.029 0.000 1.244 345 P CA -0.181 62.937 63.100 0.030 0.000 0.801 345 P CB 0.853 32.575 31.700 0.037 0.000 1.006 346 E N 0.000 120.214 120.200 0.023 0.000 2.725 346 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 346 E CA 0.000 56.412 56.400 0.020 0.000 0.976 346 E CB 0.000 29.709 29.700 0.014 0.000 0.812 346 E HN 0.000 nan 8.360 nan 0.000 0.440