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 2e2o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMIIVGVDAG GTKTKAVAYD cEGNFIGEGS SGPGNYHNVG LTRAIENIKE DATA SEQUENCE AVKIAAKGEA DVVGMGVAGL DSKFDWENFT PLASLIAPKV IIQHDGVIAL DATA SEQUENCE FAETLGEPGV VVIAGTGSVV EGYNGKEFLR VGGRGWLLSD DGSAYWVGRK DATA SEQUENCE ALRKVLKMMD GLENKTILYN KVLKTINVKD LDELVMWSYT SSCQIDLVAS DATA SEQUENCE IAKAVDEAAN EGDTVAMDIL KQGAELLASQ AVYLARKIGT NKVYLKGGMF DATA SEQUENCE RSNIYHKFFT LYLEKEGIIS DLGKRSPEIG AVILAYKEVG cDIKKLISD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 M N 2.293 121.888 119.600 -0.008 0.000 2.228 2 M HA 0.537 5.017 4.480 0.001 0.000 0.351 2 M C -1.652 174.656 176.300 0.013 0.000 1.233 2 M CA -0.102 55.194 55.300 -0.006 0.000 1.129 2 M CB 0.471 33.057 32.600 -0.023 0.000 1.604 2 M HN 0.521 nan 8.290 nan 0.000 0.457 3 I N 6.231 126.811 120.570 0.017 0.000 2.355 3 I HA 0.304 4.474 4.170 0.001 0.000 0.288 3 I C -1.107 175.045 176.117 0.058 0.000 0.999 3 I CA -0.704 60.614 61.300 0.031 0.000 1.163 3 I CB 1.230 39.232 38.000 0.004 0.000 1.316 3 I HN 0.590 nan 8.210 nan 0.000 0.454 4 I N 7.428 128.068 120.570 0.117 0.000 2.378 4 I HA 0.352 4.522 4.170 0.001 0.000 0.291 4 I C -0.188 176.029 176.117 0.167 0.000 0.992 4 I CA -0.524 60.870 61.300 0.156 0.000 1.154 4 I CB 1.780 39.937 38.000 0.261 0.000 1.315 4 I HN 0.144 nan 8.210 nan 0.000 0.448 5 V N 5.066 125.052 119.914 0.119 0.000 2.495 5 V HA 0.767 4.887 4.120 0.001 0.000 0.298 5 V C 0.457 176.616 176.094 0.108 0.000 1.031 5 V CA -0.667 61.699 62.300 0.110 0.000 0.871 5 V CB 1.634 33.494 31.823 0.061 0.000 0.988 5 V HN 0.859 nan 8.190 nan 0.000 0.432 6 G N 3.171 112.047 108.800 0.126 0.000 2.343 6 G HA2 0.636 4.597 3.960 0.001 0.000 0.319 6 G HA3 0.636 4.597 3.960 0.001 0.000 0.319 6 G C -1.100 173.849 174.900 0.083 0.000 1.126 6 G CA -0.405 44.752 45.100 0.096 0.000 0.889 6 G HN 0.566 nan 8.290 nan 0.000 0.457 7 V N 1.876 121.827 119.914 0.061 0.000 2.656 7 V HA 0.419 4.540 4.120 0.001 0.000 0.307 7 V C -1.168 174.944 176.094 0.031 0.000 1.051 7 V CA -0.833 61.497 62.300 0.050 0.000 0.893 7 V CB 2.226 34.080 31.823 0.051 0.000 0.999 7 V HN 0.766 nan 8.190 nan 0.000 0.426 8 D N 3.441 123.856 120.400 0.025 0.000 2.464 8 D HA 0.547 5.187 4.640 0.001 0.000 0.243 8 D C -0.024 176.277 176.300 0.003 0.000 1.104 8 D CA -0.266 53.735 54.000 0.003 0.000 0.883 8 D CB 1.496 42.298 40.800 0.004 0.000 1.050 8 D HN 0.758 nan 8.370 nan 0.000 0.524 9 A N 3.358 126.172 122.820 -0.009 0.000 2.798 9 A HA 0.643 4.964 4.320 0.001 0.000 0.316 9 A C 0.737 178.305 177.584 -0.027 0.000 1.506 9 A CA -0.231 51.806 52.037 -0.001 0.000 1.162 9 A CB 0.055 19.065 19.000 0.018 0.000 1.138 9 A HN 0.517 nan 8.150 nan 0.000 0.532 10 G N 0.347 109.141 108.800 -0.010 0.000 2.568 10 G HA2 0.456 4.417 3.960 0.001 0.000 0.293 10 G HA3 0.456 4.417 3.960 0.001 0.000 0.293 10 G C 0.963 175.868 174.900 0.008 0.000 1.347 10 G CA 0.010 45.103 45.100 -0.011 0.000 1.039 10 G HN 0.722 nan 8.290 nan 0.000 0.523 11 G N -1.471 107.339 108.800 0.016 0.000 2.421 11 G HA2 -0.002 3.959 3.960 0.001 0.000 0.217 11 G HA3 -0.002 3.959 3.960 0.001 0.000 0.217 11 G C 1.505 176.423 174.900 0.030 0.000 1.143 11 G CA 1.701 46.819 45.100 0.030 0.000 0.784 11 G HN 0.559 nan 8.290 nan 0.000 0.541 12 T N 0.048 114.617 114.554 0.024 0.000 2.852 12 T HA 0.170 4.521 4.350 0.001 0.000 0.256 12 T C 0.851 175.563 174.700 0.020 0.000 1.038 12 T CA 1.240 63.353 62.100 0.022 0.000 1.141 12 T CB -0.016 68.862 68.868 0.015 0.000 0.869 12 T HN 0.619 nan 8.240 nan 0.000 0.439 13 K N -0.402 120.009 120.400 0.019 0.000 2.556 13 K HA 0.537 4.858 4.320 0.001 0.000 0.289 13 K C -1.796 174.817 176.600 0.021 0.000 1.040 13 K CA -0.954 55.346 56.287 0.021 0.000 0.894 13 K CB 1.287 33.798 32.500 0.019 0.000 1.547 13 K HN -0.254 nan 8.250 nan 0.000 0.417 14 T N 0.962 115.531 114.554 0.025 0.000 2.792 14 T HA 0.403 4.754 4.350 0.001 0.000 0.280 14 T C -1.326 173.392 174.700 0.029 0.000 0.990 14 T CA -0.554 61.563 62.100 0.028 0.000 0.960 14 T CB 1.171 70.060 68.868 0.035 0.000 0.939 14 T HN 0.502 nan 8.240 nan 0.000 0.439 15 K N 2.164 122.583 120.400 0.032 0.000 2.345 15 K HA 0.809 5.130 4.320 0.001 0.000 0.255 15 K C -1.350 175.280 176.600 0.050 0.000 0.934 15 K CA -0.613 55.697 56.287 0.040 0.000 0.801 15 K CB 1.436 33.958 32.500 0.038 0.000 1.137 15 K HN 0.671 nan 8.250 nan 0.000 0.424 16 A N 2.757 125.612 122.820 0.058 0.000 2.435 16 A HA 0.740 5.060 4.320 0.001 0.000 0.304 16 A C -1.253 176.388 177.584 0.095 0.000 1.064 16 A CA -0.540 51.538 52.037 0.069 0.000 0.727 16 A CB 1.405 20.434 19.000 0.048 0.000 1.284 16 A HN 0.822 nan 8.150 nan 0.000 0.415 17 V N -1.055 118.939 119.914 0.133 0.000 2.638 17 V HA 0.934 5.055 4.120 0.001 0.000 0.306 17 V C -0.069 176.113 176.094 0.146 0.000 1.052 17 V CA -0.372 62.042 62.300 0.189 0.000 0.885 17 V CB 1.010 33.061 31.823 0.380 0.000 0.999 17 V HN 1.849 nan 8.190 nan 0.000 0.424 18 A N 4.013 126.782 122.820 -0.085 0.000 2.337 18 A HA 0.964 5.285 4.320 0.001 0.000 0.329 18 A C -1.317 176.117 177.584 -0.250 0.000 1.146 18 A CA -0.625 51.361 52.037 -0.085 0.000 0.800 18 A CB 1.140 20.043 19.000 -0.162 0.000 1.220 18 A HN 1.004 nan 8.150 nan 0.000 0.472 19 Y N 0.048 120.341 120.300 -0.012 0.000 2.615 19 Y HA 0.429 4.979 4.550 0.001 0.000 0.341 19 Y C 0.064 176.016 175.900 0.086 0.000 1.089 19 Y CA -0.765 57.368 58.100 0.056 0.000 1.049 19 Y CB 1.870 40.422 38.460 0.154 0.000 1.296 19 Y HN 0.873 nan 8.280 nan 0.000 0.470 20 D N -1.114 119.445 120.400 0.265 0.000 2.496 20 D HA 0.071 4.712 4.640 0.001 0.000 0.283 20 D C 0.608 177.021 176.300 0.189 0.000 1.214 20 D CA -0.426 53.669 54.000 0.159 0.000 1.089 20 D CB 0.132 40.985 40.800 0.089 0.000 1.141 20 D HN 0.552 nan 8.370 nan 0.000 0.580 21 c N -0.914 117.702 118.600 0.027 0.000 2.697 21 c HA 0.189 4.759 4.570 0.001 0.000 0.267 21 c C 0.755 174.776 174.090 -0.115 0.000 1.278 21 c CA -0.119 56.096 56.329 -0.190 0.000 1.708 21 c CB -1.464 40.925 42.510 -0.201 0.000 1.860 21 c HN 0.354 nan 8.230 nan 0.000 0.589 22 E N 0.075 120.313 120.200 0.064 0.000 2.499 22 E HA 0.229 4.579 4.350 0.001 0.000 0.199 22 E C 1.533 178.249 176.600 0.192 0.000 1.016 22 E CA 0.707 57.164 56.400 0.096 0.000 0.933 22 E CB 0.098 29.839 29.700 0.067 0.000 1.050 22 E HN 0.676 nan 8.360 nan 0.000 0.462 23 G N 1.735 110.739 108.800 0.339 0.000 2.159 23 G HA2 -0.299 3.662 3.960 0.001 0.000 0.256 23 G HA3 -0.299 3.662 3.960 0.001 0.000 0.256 23 G C 0.043 175.174 174.900 0.384 0.000 0.977 23 G CA 0.172 45.472 45.100 0.333 0.000 0.652 23 G HN 0.356 nan 8.290 nan 0.000 0.531 24 N N -0.173 118.742 118.700 0.357 0.000 2.455 24 N HA 0.545 5.285 4.740 0.001 0.000 0.280 24 N C -0.275 175.391 175.510 0.260 0.000 1.055 24 N CA -0.678 52.547 53.050 0.292 0.000 0.961 24 N CB 0.996 39.577 38.487 0.157 0.000 1.121 24 N HN 0.197 nan 8.380 nan 0.000 0.476 25 F N 3.121 123.023 119.950 -0.079 0.000 2.495 25 F HA 0.149 4.677 4.527 0.001 0.000 0.365 25 F C 0.630 176.255 175.800 -0.291 0.000 1.090 25 F CA -0.160 57.513 58.000 -0.546 0.000 1.235 25 F CB 0.415 39.150 39.000 -0.442 0.000 1.119 25 F HN 0.473 nan 8.300 nan 0.000 0.562 26 I N 3.543 123.501 120.570 -1.020 0.000 3.039 26 I HA 0.350 4.520 4.170 0.001 0.000 0.270 26 I C 1.111 176.674 176.117 -0.924 0.000 1.150 26 I CA 0.953 61.843 61.300 -0.684 0.000 1.448 26 I CB -0.710 37.052 38.000 -0.397 0.000 1.197 26 I HN 0.680 nan 8.210 nan 0.000 0.450 27 G N 1.080 108.986 108.800 -1.489 0.000 2.322 27 G HA2 0.392 4.352 3.960 0.001 0.000 0.295 27 G HA3 0.392 4.352 3.960 0.001 0.000 0.295 27 G C -1.597 172.998 174.900 -0.508 0.000 1.369 27 G CA -0.561 43.988 45.100 -0.918 0.000 0.821 27 G HN 0.202 nan 8.290 nan 0.000 0.536 28 E N -1.289 118.890 120.200 -0.034 0.000 2.369 28 E HA 0.797 5.148 4.350 0.001 0.000 0.270 28 E C -0.221 176.403 176.600 0.040 0.000 0.909 28 E CA -1.073 55.381 56.400 0.090 0.000 0.775 28 E CB 2.599 32.443 29.700 0.241 0.000 1.270 28 E HN 1.368 nan 8.360 nan 0.000 0.445 29 G N 0.215 109.040 108.800 0.041 0.000 2.718 29 G HA2 0.538 4.499 3.960 0.001 0.000 0.295 29 G HA3 0.538 4.499 3.960 0.001 0.000 0.295 29 G C -1.337 173.582 174.900 0.032 0.000 1.421 29 G CA -0.672 44.444 45.100 0.026 0.000 0.902 29 G HN 0.402 nan 8.290 nan 0.000 0.501 30 S N -0.714 115.002 115.700 0.026 0.000 2.595 30 S HA 0.919 5.389 4.470 0.001 0.000 0.281 30 S C -0.317 174.295 174.600 0.021 0.000 1.117 30 S CA -0.578 57.637 58.200 0.026 0.000 0.873 30 S CB 2.107 65.322 63.200 0.026 0.000 1.108 30 S HN 0.993 nan 8.310 nan 0.000 0.477 31 S N -0.258 115.455 115.700 0.022 0.000 2.790 31 S HA 0.770 5.240 4.470 0.001 0.000 0.292 31 S C 0.129 174.742 174.600 0.022 0.000 1.197 31 S CA -0.161 58.051 58.200 0.020 0.000 0.851 31 S CB 0.522 63.733 63.200 0.020 0.000 1.217 31 S HN 0.969 nan 8.310 nan 0.000 0.526 32 G N 0.941 109.754 108.800 0.022 0.000 2.631 32 G HA2 0.473 4.434 3.960 0.001 0.000 0.271 32 G HA3 0.473 4.434 3.960 0.001 0.000 0.271 32 G C -2.791 172.127 174.900 0.030 0.000 1.302 32 G CA -1.032 44.082 45.100 0.024 0.000 1.002 32 G HN 0.526 nan 8.290 nan 0.000 0.519 33 P HA 0.085 nan 4.420 nan 0.000 0.264 33 P C 0.726 178.054 177.300 0.048 0.000 1.179 33 P CA 0.727 63.848 63.100 0.035 0.000 0.763 33 P CB 0.764 32.484 31.700 0.033 0.000 0.806 34 G N 1.738 110.565 108.800 0.045 0.000 3.126 34 G HA2 -0.051 3.909 3.960 0.001 0.000 0.224 34 G HA3 -0.051 3.909 3.960 0.001 0.000 0.224 34 G C 0.461 175.396 174.900 0.059 0.000 1.142 34 G CA 0.150 45.289 45.100 0.065 0.000 0.759 34 G HN 0.440 nan 8.290 nan 0.000 0.550 35 N N 1.042 119.766 118.700 0.040 0.000 2.402 35 N HA 0.043 4.783 4.740 0.001 0.000 0.252 35 N C 1.123 176.662 175.510 0.047 0.000 1.118 35 N CA -0.818 52.248 53.050 0.026 0.000 0.945 35 N CB 0.560 39.067 38.487 0.033 0.000 1.147 35 N HN 0.396 nan 8.380 nan 0.000 0.495 36 Y N 3.501 123.752 120.300 -0.082 0.000 2.483 36 Y HA -0.063 4.487 4.550 0.001 0.000 0.291 36 Y C 1.321 177.175 175.900 -0.076 0.000 1.143 36 Y CA 1.198 59.256 58.100 -0.070 0.000 1.289 36 Y CB -0.253 38.171 38.460 -0.060 0.000 0.983 36 Y HN 0.554 nan 8.280 nan 0.000 0.556 37 H N 0.744 119.499 119.070 -0.526 0.000 2.457 37 H HA -0.033 4.524 4.556 0.001 0.000 0.294 37 H C 1.032 176.275 175.328 -0.140 0.000 1.064 37 H CA 1.405 57.189 56.048 -0.441 0.000 1.330 37 H CB -0.101 29.459 29.762 -0.336 0.000 1.395 37 H HN 0.675 nan 8.280 nan 0.000 0.541 38 N N 0.152 118.867 118.700 0.025 0.000 2.415 38 N HA -0.036 4.704 4.740 0.001 0.000 0.174 38 N C 1.457 176.979 175.510 0.020 0.000 1.048 38 N CA 0.824 53.888 53.050 0.024 0.000 0.895 38 N CB 0.810 39.310 38.487 0.021 0.000 1.036 38 N HN 0.118 nan 8.380 nan 0.000 0.449 39 V N -3.475 116.462 119.914 0.039 0.000 3.398 39 V HA 0.544 4.665 4.120 0.001 0.000 0.298 39 V C 0.486 176.625 176.094 0.074 0.000 1.496 39 V CA -0.109 62.219 62.300 0.048 0.000 1.044 39 V CB 0.098 31.950 31.823 0.048 0.000 0.880 39 V HN 0.168 nan 8.190 nan 0.000 0.443 40 G N 0.655 109.520 108.800 0.109 0.000 2.705 40 G HA2 -0.089 3.872 3.960 0.001 0.000 0.686 40 G HA3 -0.089 3.872 3.960 0.001 0.000 0.686 40 G C -0.299 174.729 174.900 0.214 0.000 1.285 40 G CA -0.088 45.112 45.100 0.166 0.000 0.800 40 G HN 0.707 nan 8.290 nan 0.000 0.611 41 L N 1.293 122.659 121.223 0.238 0.000 2.046 41 L HA 0.033 4.373 4.340 0.001 0.000 0.208 41 L C 2.975 179.858 176.870 0.021 0.000 1.077 41 L CA 3.501 58.392 54.840 0.085 0.000 0.747 41 L CB -0.970 41.038 42.059 -0.084 0.000 0.896 41 L HN 0.880 nan 8.230 nan 0.000 0.432 42 T N -0.665 113.901 114.554 0.019 0.000 2.652 42 T HA -0.255 4.096 4.350 0.001 0.000 0.267 42 T C 2.026 176.730 174.700 0.007 0.000 1.039 42 T CA 1.826 63.923 62.100 -0.004 0.000 1.153 42 T CB -0.279 68.590 68.868 0.003 0.000 0.863 42 T HN 0.208 nan 8.240 nan 0.000 0.428 43 R N 1.645 122.165 120.500 0.032 0.000 2.092 43 R HA 0.180 4.521 4.340 0.001 0.000 0.231 43 R C 2.348 178.676 176.300 0.046 0.000 1.119 43 R CA 1.591 57.712 56.100 0.033 0.000 0.970 43 R CB -1.053 29.270 30.300 0.038 0.000 0.864 43 R HN 0.342 nan 8.270 nan 0.000 0.440 44 A N 0.944 123.812 122.820 0.080 0.000 1.883 44 A HA -0.117 4.203 4.320 0.001 0.000 0.217 44 A C 2.068 179.703 177.584 0.085 0.000 1.186 44 A CA 1.609 53.715 52.037 0.115 0.000 0.624 44 A CB -0.538 18.590 19.000 0.214 0.000 0.822 44 A HN 0.292 nan 8.150 nan 0.000 0.444 45 I N -0.062 120.521 120.570 0.022 0.000 2.315 45 I HA -0.195 3.975 4.170 0.001 0.000 0.248 45 I C 2.422 178.521 176.117 -0.031 0.000 1.117 45 I CA 1.722 62.989 61.300 -0.056 0.000 1.404 45 I CB -1.353 36.557 38.000 -0.150 0.000 1.071 45 I HN 0.593 nan 8.210 nan 0.000 0.419 46 E N 1.179 121.370 120.200 -0.015 0.000 2.077 46 E HA -0.243 4.108 4.350 0.001 0.000 0.193 46 E C 1.848 178.450 176.600 0.003 0.000 0.989 46 E CA 1.315 57.709 56.400 -0.010 0.000 0.800 46 E CB 0.107 29.805 29.700 -0.004 0.000 0.746 46 E HN 0.421 nan 8.360 nan 0.000 0.452 47 N N 0.630 119.341 118.700 0.018 0.000 2.120 47 N HA -0.130 4.610 4.740 0.001 0.000 0.188 47 N C 1.979 177.504 175.510 0.026 0.000 1.024 47 N CA 1.051 54.115 53.050 0.024 0.000 0.852 47 N CB -0.228 38.280 38.487 0.036 0.000 1.003 47 N HN 0.301 nan 8.380 nan 0.000 0.424 48 I N 1.215 121.805 120.570 0.033 0.000 2.252 48 I HA -0.217 3.953 4.170 0.001 0.000 0.245 48 I C 2.059 178.185 176.117 0.015 0.000 1.102 48 I CA 1.041 62.362 61.300 0.036 0.000 1.385 48 I CB -0.120 37.916 38.000 0.059 0.000 1.064 48 I HN 0.076 nan 8.210 nan 0.000 0.414 49 K N 0.499 120.898 120.400 -0.003 0.000 2.057 49 K HA -0.247 4.073 4.320 0.001 0.000 0.207 49 K C 2.075 178.672 176.600 -0.005 0.000 1.049 49 K CA 1.570 57.850 56.287 -0.012 0.000 0.931 49 K CB -0.180 32.306 32.500 -0.024 0.000 0.714 49 K HN 0.332 nan 8.250 nan 0.000 0.440 50 E N 0.653 120.852 120.200 -0.001 0.000 2.051 50 E HA -0.194 4.156 4.350 0.001 0.000 0.192 50 E C 1.998 178.600 176.600 0.004 0.000 0.991 50 E CA 1.064 57.464 56.400 0.001 0.000 0.799 50 E CB -0.047 29.655 29.700 0.004 0.000 0.748 50 E HN 0.311 nan 8.360 nan 0.000 0.449 51 A N 0.522 123.349 122.820 0.011 0.000 1.908 51 A HA -0.159 4.161 4.320 0.001 0.000 0.218 51 A C 2.408 179.998 177.584 0.011 0.000 1.181 51 A CA 1.567 53.613 52.037 0.015 0.000 0.627 51 A CB -0.723 18.292 19.000 0.025 0.000 0.818 51 A HN 0.238 nan 8.150 nan 0.000 0.445 52 V N 0.224 120.145 119.914 0.010 0.000 2.295 52 V HA -0.271 3.849 4.120 0.001 0.000 0.246 52 V C 2.552 178.642 176.094 -0.007 0.000 1.049 52 V CA 2.390 64.694 62.300 0.006 0.000 1.024 52 V CB -0.646 31.181 31.823 0.008 0.000 0.648 52 V HN 0.710 nan 8.190 nan 0.000 0.447 53 K N 0.012 120.406 120.400 -0.009 0.000 2.063 53 K HA -0.175 4.145 4.320 0.001 0.000 0.208 53 K C 2.086 178.673 176.600 -0.021 0.000 1.048 53 K CA 1.812 58.090 56.287 -0.015 0.000 0.928 53 K CB -0.239 32.252 32.500 -0.013 0.000 0.713 53 K HN 0.433 nan 8.250 nan 0.000 0.442 54 I N 0.826 121.386 120.570 -0.016 0.000 2.202 54 I HA -0.242 3.928 4.170 0.001 0.000 0.242 54 I C 2.528 178.622 176.117 -0.037 0.000 1.091 54 I CA 1.195 62.484 61.300 -0.020 0.000 1.368 54 I CB -0.394 37.601 38.000 -0.007 0.000 1.058 54 I HN 0.259 nan 8.210 nan 0.000 0.410 55 A N 0.652 123.450 122.820 -0.037 0.000 1.902 55 A HA -0.090 4.231 4.320 0.001 0.000 0.217 55 A C 2.408 179.921 177.584 -0.119 0.000 1.181 55 A CA 1.802 53.794 52.037 -0.075 0.000 0.623 55 A CB -0.698 18.276 19.000 -0.043 0.000 0.818 55 A HN 0.436 nan 8.150 nan 0.000 0.443 56 A N -1.583 121.191 122.820 -0.077 0.000 2.169 56 A HA 0.246 4.566 4.320 0.001 0.000 0.212 56 A C 1.061 178.602 177.584 -0.072 0.000 1.153 56 A CA 0.915 52.906 52.037 -0.077 0.000 0.756 56 A CB -0.357 18.619 19.000 -0.041 0.000 0.813 56 A HN 0.490 nan 8.150 nan 0.000 0.471 57 K N -1.686 118.676 120.400 -0.063 0.000 3.117 57 K HA -0.173 4.147 4.320 0.001 0.000 0.269 57 K C 0.551 177.128 176.600 -0.038 0.000 1.098 57 K CA 0.351 56.608 56.287 -0.051 0.000 0.785 57 K CB -2.023 30.440 32.500 -0.062 0.000 1.242 57 K HN 1.385 nan 8.250 nan 0.000 0.491 58 G N -0.408 108.373 108.800 -0.032 0.000 2.288 58 G HA2 -0.037 3.923 3.960 0.001 0.000 0.227 58 G HA3 -0.037 3.923 3.960 0.001 0.000 0.227 58 G C -1.618 173.269 174.900 -0.022 0.000 1.339 58 G CA -0.838 44.247 45.100 -0.025 0.000 1.057 58 G HN 0.000 nan 8.290 nan 0.000 0.470 59 E N 0.575 120.764 120.200 -0.019 0.000 2.366 59 E HA 0.581 4.932 4.350 0.001 0.000 0.266 59 E C 0.390 176.982 176.600 -0.014 0.000 1.051 59 E CA 0.383 56.773 56.400 -0.016 0.000 0.884 59 E CB 1.588 31.279 29.700 -0.015 0.000 1.006 59 E HN 0.983 nan 8.360 nan 0.000 0.417 60 A N 2.068 124.882 122.820 -0.009 0.000 2.337 60 A HA 0.341 4.662 4.320 0.001 0.000 0.331 60 A C 0.331 177.916 177.584 0.002 0.000 1.137 60 A CA -0.607 51.430 52.037 -0.001 0.000 0.807 60 A CB 0.898 19.902 19.000 0.007 0.000 1.250 60 A HN 0.512 nan 8.150 nan 0.000 0.468 61 D N -0.283 120.122 120.400 0.008 0.000 2.216 61 D HA 0.130 4.771 4.640 0.001 0.000 0.208 61 D C 0.006 176.313 176.300 0.012 0.000 0.960 61 D CA 1.505 55.509 54.000 0.006 0.000 0.861 61 D CB 0.482 41.283 40.800 0.003 0.000 0.985 61 D HN 0.239 nan 8.370 nan 0.000 0.493 62 V N 1.227 121.156 119.914 0.026 0.000 2.760 62 V HA 0.374 4.495 4.120 0.001 0.000 0.309 62 V C -0.382 175.741 176.094 0.049 0.000 1.077 62 V CA -0.816 61.505 62.300 0.036 0.000 0.910 62 V CB 2.948 34.799 31.823 0.046 0.000 1.008 62 V HN -0.259 nan 8.190 nan 0.000 0.424 63 V N 2.722 122.662 119.914 0.043 0.000 2.525 63 V HA 0.821 4.941 4.120 0.001 0.000 0.299 63 V C 0.439 176.565 176.094 0.053 0.000 1.034 63 V CA -0.259 62.070 62.300 0.048 0.000 0.863 63 V CB 1.983 33.825 31.823 0.033 0.000 0.999 63 V HN 1.021 nan 8.190 nan 0.000 0.423 64 G N 5.168 114.005 108.800 0.061 0.000 2.415 64 G HA2 0.804 4.764 3.960 0.001 0.000 0.327 64 G HA3 0.804 4.764 3.960 0.001 0.000 0.327 64 G C -0.763 174.169 174.900 0.053 0.000 1.182 64 G CA -0.676 44.456 45.100 0.055 0.000 0.924 64 G HN 0.794 nan 8.290 nan 0.000 0.470 65 M N 1.629 121.258 119.600 0.049 0.000 2.433 65 M HA 0.706 5.187 4.480 0.001 0.000 0.290 65 M C -0.427 175.877 176.300 0.008 0.000 1.173 65 M CA -0.904 54.421 55.300 0.041 0.000 0.905 65 M CB 2.436 35.079 32.600 0.071 0.000 1.692 65 M HN 0.585 nan 8.290 nan 0.000 0.462 66 G N 2.089 110.876 108.800 -0.023 0.000 2.335 66 G HA2 0.640 4.601 3.960 0.001 0.000 0.316 66 G HA3 0.640 4.601 3.960 0.001 0.000 0.316 66 G C -1.205 173.622 174.900 -0.122 0.000 1.129 66 G CA -0.662 44.392 45.100 -0.077 0.000 0.899 66 G HN 0.637 nan 8.290 nan 0.000 0.448 67 V N 1.566 121.355 119.914 -0.209 0.000 2.540 67 V HA 0.703 4.823 4.120 0.001 0.000 0.302 67 V C 0.506 176.442 176.094 -0.264 0.000 1.035 67 V CA -1.032 61.097 62.300 -0.284 0.000 0.873 67 V CB 1.403 32.890 31.823 -0.561 0.000 0.992 67 V HN 1.069 nan 8.190 nan 0.000 0.428 68 A N 2.967 125.679 122.820 -0.180 0.000 2.354 68 A HA 0.705 5.026 4.320 0.001 0.000 0.269 68 A C 1.283 178.840 177.584 -0.045 0.000 1.109 68 A CA 0.542 52.530 52.037 -0.082 0.000 0.800 68 A CB 0.375 19.353 19.000 -0.036 0.000 1.045 68 A HN 2.184 nan 8.150 nan 0.000 0.489 69 G N 0.674 109.520 108.800 0.076 0.000 2.195 69 G HA2 -0.172 3.789 3.960 0.001 0.000 0.224 69 G HA3 -0.172 3.789 3.960 0.001 0.000 0.224 69 G C 0.126 175.098 174.900 0.121 0.000 0.990 69 G CA 0.066 45.263 45.100 0.162 0.000 0.639 69 G HN 0.827 nan 8.290 nan 0.000 0.514 70 L N 1.967 123.143 121.223 -0.079 0.000 2.387 70 L HA 0.349 4.689 4.340 0.001 0.000 0.267 70 L C 0.144 177.034 176.870 0.033 0.000 1.197 70 L CA -0.332 54.328 54.840 -0.300 0.000 1.070 70 L CB 0.389 41.820 42.059 -1.047 0.000 1.349 70 L HN 0.012 nan 8.230 nan 0.000 0.422 71 D N -0.066 120.432 120.400 0.163 0.000 2.398 71 D HA 0.084 4.724 4.640 0.001 0.000 0.210 71 D C 0.597 177.009 176.300 0.187 0.000 1.094 71 D CA 0.354 54.435 54.000 0.135 0.000 0.839 71 D CB 0.824 41.663 40.800 0.066 0.000 0.963 71 D HN 0.490 nan 8.370 nan 0.000 0.506 72 S N -1.343 114.545 115.700 0.313 0.000 2.588 72 S HA 0.386 4.857 4.470 0.001 0.000 0.269 72 S C 0.462 175.318 174.600 0.426 0.000 1.157 72 S CA -0.747 57.633 58.200 0.300 0.000 0.824 72 S CB 2.373 65.728 63.200 0.259 0.000 1.126 72 S HN -0.354 nan 8.310 nan 0.000 0.464 73 K N 0.539 121.119 120.400 0.300 0.000 2.103 73 K HA 0.116 4.437 4.320 0.001 0.000 0.207 73 K C 1.453 178.251 176.600 0.330 0.000 1.048 73 K CA 1.616 58.061 56.287 0.264 0.000 0.930 73 K CB -0.815 31.773 32.500 0.146 0.000 0.716 73 K HN 0.590 nan 8.250 nan 0.000 0.444 74 F N 2.020 122.086 119.950 0.192 0.000 2.126 74 F HA -0.248 4.280 4.527 0.001 0.000 0.299 74 F C 1.407 177.333 175.800 0.210 0.000 1.096 74 F CA 1.665 59.770 58.000 0.175 0.000 1.255 74 F CB -0.136 38.957 39.000 0.154 0.000 0.997 74 F HN 0.028 nan 8.300 nan 0.000 0.479 75 D N -0.250 120.411 120.400 0.434 0.000 2.097 75 D HA -0.223 4.417 4.640 0.001 0.000 0.195 75 D C 2.015 178.346 176.300 0.051 0.000 0.989 75 D CA 1.758 55.932 54.000 0.291 0.000 0.827 75 D CB -0.838 40.188 40.800 0.377 0.000 0.966 75 D HN 0.429 nan 8.370 nan 0.000 0.456 76 W N 1.801 123.134 121.300 0.054 0.000 2.355 76 W HA -0.068 4.593 4.660 0.001 0.000 0.309 76 W C 2.451 178.966 176.519 -0.006 0.000 1.206 76 W CA 0.787 58.155 57.345 0.038 0.000 1.284 76 W CB -0.389 29.095 29.460 0.040 0.000 1.145 76 W HN 0.061 nan 8.180 nan 0.000 0.502 77 E N -0.570 119.728 120.200 0.163 0.000 2.268 77 E HA -0.166 4.185 4.350 0.001 0.000 0.195 77 E C 1.436 177.975 176.600 -0.101 0.000 0.995 77 E CA 1.035 57.450 56.400 0.024 0.000 0.836 77 E CB -0.489 29.203 29.700 -0.013 0.000 0.763 77 E HN 0.555 nan 8.360 nan 0.000 0.491 78 N N -0.637 117.931 118.700 -0.221 0.000 2.405 78 N HA 0.001 4.741 4.740 0.001 0.000 0.175 78 N C 1.313 176.669 175.510 -0.256 0.000 1.051 78 N CA -0.032 52.838 53.050 -0.301 0.000 0.899 78 N CB 0.146 38.334 38.487 -0.498 0.000 1.000 78 N HN 0.018 nan 8.380 nan 0.000 0.451 79 F N 1.409 121.148 119.950 -0.353 0.000 2.179 79 F HA 0.025 4.553 4.527 0.001 0.000 0.292 79 F C 2.254 177.940 175.800 -0.190 0.000 1.089 79 F CA 1.011 58.810 58.000 -0.336 0.000 1.295 79 F CB -0.446 38.317 39.000 -0.394 0.000 1.041 79 F HN -0.146 nan 8.300 nan 0.000 0.487 80 T N 2.077 116.659 114.554 0.046 0.000 2.624 80 T HA -0.179 4.171 4.350 0.001 0.000 0.268 80 T C -0.511 174.127 174.700 -0.102 0.000 1.041 80 T CA 2.310 64.431 62.100 0.035 0.000 1.159 80 T CB -1.485 67.474 68.868 0.151 0.000 0.863 80 T HN 0.191 nan 8.240 nan 0.000 0.434 81 P HA -0.030 nan 4.420 nan 0.000 0.215 81 P C 1.625 178.824 177.300 -0.169 0.000 1.157 81 P CA 0.968 63.999 63.100 -0.116 0.000 0.874 81 P CB -0.196 31.442 31.700 -0.105 0.000 0.790 82 L N -1.150 119.920 121.223 -0.255 0.000 2.027 82 L HA -0.146 4.194 4.340 0.001 0.000 0.206 82 L C 2.474 179.152 176.870 -0.321 0.000 1.074 82 L CA 1.566 56.235 54.840 -0.284 0.000 0.745 82 L CB -1.199 40.652 42.059 -0.346 0.000 0.898 82 L HN -0.059 nan 8.230 nan 0.000 0.433 83 A N -0.860 121.671 122.820 -0.482 0.000 2.019 83 A HA -0.172 4.149 4.320 0.001 0.000 0.219 83 A C 2.386 179.861 177.584 -0.181 0.000 1.164 83 A CA 1.887 53.681 52.037 -0.404 0.000 0.644 83 A CB -0.462 18.223 19.000 -0.525 0.000 0.805 83 A HN 0.396 nan 8.150 nan 0.000 0.449 84 S N -0.376 115.239 115.700 -0.141 0.000 2.522 84 S HA 0.094 4.564 4.470 0.001 0.000 0.227 84 S C 1.343 175.902 174.600 -0.069 0.000 0.986 84 S CA 0.574 58.730 58.200 -0.074 0.000 0.929 84 S CB -0.242 62.927 63.200 -0.051 0.000 0.769 84 S HN 0.560 nan 8.310 nan 0.000 0.529 85 L N 0.261 121.430 121.223 -0.091 0.000 2.558 85 L HA 0.134 4.475 4.340 0.001 0.000 0.225 85 L C 1.325 178.157 176.870 -0.063 0.000 1.128 85 L CA 0.126 54.922 54.840 -0.073 0.000 0.868 85 L CB -0.409 41.601 42.059 -0.083 0.000 1.006 85 L HN 0.258 nan 8.230 nan 0.000 0.454 86 I N 0.218 120.748 120.570 -0.067 0.000 2.439 86 I HA -0.024 4.146 4.170 0.001 0.000 0.251 86 I C 1.112 177.210 176.117 -0.031 0.000 1.139 86 I CA 0.529 61.799 61.300 -0.050 0.000 1.438 86 I CB -0.360 37.610 38.000 -0.050 0.000 1.085 86 I HN 0.179 nan 8.210 nan 0.000 0.427 87 A N -1.380 121.425 122.820 -0.025 0.000 2.610 87 A HA 0.613 4.933 4.320 0.001 0.000 0.291 87 A C -2.104 175.472 177.584 -0.013 0.000 1.086 87 A CA -0.797 51.231 52.037 -0.014 0.000 0.677 87 A CB 0.122 19.119 19.000 -0.004 0.000 1.278 87 A HN -0.119 nan 8.150 nan 0.000 0.414 88 P HA -0.113 nan 4.420 nan 0.000 0.216 88 P C 0.118 177.415 177.300 -0.005 0.000 1.153 88 P CA 1.675 64.770 63.100 -0.009 0.000 0.858 88 P CB 0.213 31.908 31.700 -0.007 0.000 0.789 89 K N -0.339 120.062 120.400 0.001 0.000 2.463 89 K HA 0.465 4.785 4.320 0.001 0.000 0.255 89 K C -1.747 174.861 176.600 0.013 0.000 0.942 89 K CA -0.780 55.511 56.287 0.006 0.000 0.814 89 K CB 1.223 33.728 32.500 0.009 0.000 1.122 89 K HN -0.322 nan 8.250 nan 0.000 0.425 90 V N 5.582 125.505 119.914 0.015 0.000 2.638 90 V HA 0.549 4.670 4.120 0.001 0.000 0.306 90 V C -0.872 175.245 176.094 0.039 0.000 1.052 90 V CA -0.855 61.460 62.300 0.024 0.000 0.885 90 V CB 1.650 33.480 31.823 0.012 0.000 0.999 90 V HN 0.638 nan 8.190 nan 0.000 0.424 91 I N 5.673 126.272 120.570 0.048 0.000 2.378 91 I HA 0.557 4.728 4.170 0.001 0.000 0.291 91 I C -0.342 175.822 176.117 0.079 0.000 0.992 91 I CA -0.099 61.233 61.300 0.054 0.000 1.154 91 I CB 1.626 39.645 38.000 0.031 0.000 1.315 91 I HN 0.396 nan 8.210 nan 0.000 0.448 92 I N 5.804 126.449 120.570 0.125 0.000 2.498 92 I HA 0.529 4.700 4.170 0.001 0.000 0.290 92 I C -0.535 175.724 176.117 0.237 0.000 1.032 92 I CA -0.616 60.784 61.300 0.167 0.000 1.073 92 I CB 1.569 39.710 38.000 0.235 0.000 1.251 92 I HN 0.426 nan 8.210 nan 0.000 0.426 93 Q N 3.485 123.375 119.800 0.149 0.000 2.501 93 Q HA 0.347 4.687 4.340 0.001 0.000 0.288 93 Q C -0.910 175.160 176.000 0.117 0.000 1.051 93 Q CA -0.788 55.160 55.803 0.241 0.000 0.788 93 Q CB 2.419 31.186 28.738 0.047 0.000 1.469 93 Q HN 0.623 nan 8.270 nan 0.000 0.416 94 H N 1.984 121.137 119.070 0.139 0.000 2.790 94 H HA -0.044 4.513 4.556 0.001 0.000 0.358 94 H C 0.411 175.712 175.328 -0.045 0.000 1.103 94 H CA 0.435 56.489 56.048 0.010 0.000 1.426 94 H CB 1.111 30.962 29.762 0.149 0.000 1.424 94 H HN 0.685 nan 8.280 nan 0.000 0.599 95 D N 3.257 123.289 120.400 -0.613 0.000 2.178 95 D HA -0.123 4.517 4.640 0.001 0.000 0.201 95 D C 2.022 178.102 176.300 -0.367 0.000 0.980 95 D CA 1.177 54.927 54.000 -0.417 0.000 0.842 95 D CB -0.908 39.701 40.800 -0.318 0.000 0.948 95 D HN 0.693 nan 8.370 nan 0.000 0.472 96 G N 0.626 109.082 108.800 -0.574 0.000 2.408 96 G HA2 -0.168 3.793 3.960 0.001 0.000 0.217 96 G HA3 -0.168 3.793 3.960 0.001 0.000 0.217 96 G C 1.866 176.751 174.900 -0.024 0.000 1.150 96 G CA 1.035 46.059 45.100 -0.127 0.000 0.776 96 G HN 0.309 nan 8.290 nan 0.000 0.542 97 V N 1.510 121.371 119.914 -0.088 0.000 2.295 97 V HA -0.140 3.980 4.120 0.001 0.000 0.246 97 V C 2.778 178.779 176.094 -0.155 0.000 1.049 97 V CA 1.170 63.281 62.300 -0.315 0.000 1.024 97 V CB -0.307 31.188 31.823 -0.547 0.000 0.648 97 V HN 0.265 nan 8.190 nan 0.000 0.447 98 I N 0.549 121.061 120.570 -0.097 0.000 2.252 98 I HA -0.175 3.995 4.170 0.001 0.000 0.245 98 I C 2.709 178.852 176.117 0.045 0.000 1.102 98 I CA 1.852 63.155 61.300 0.005 0.000 1.385 98 I CB -1.648 36.341 38.000 -0.019 0.000 1.064 98 I HN 0.306 nan 8.210 nan 0.000 0.414 99 A N 0.755 123.571 122.820 -0.006 0.000 1.902 99 A HA -0.216 4.104 4.320 0.001 0.000 0.217 99 A C 2.326 179.908 177.584 -0.005 0.000 1.181 99 A CA 1.580 53.612 52.037 -0.008 0.000 0.623 99 A CB -0.856 18.139 19.000 -0.009 0.000 0.818 99 A HN 0.383 nan 8.150 nan 0.000 0.443 100 L N -1.774 119.484 121.223 0.058 0.000 2.044 100 L HA -0.003 4.338 4.340 0.001 0.000 0.205 100 L C 2.172 179.079 176.870 0.062 0.000 1.075 100 L CA 2.106 56.998 54.840 0.086 0.000 0.747 100 L CB -0.788 41.417 42.059 0.243 0.000 0.903 100 L HN 0.402 nan 8.230 nan 0.000 0.435 101 F N 0.710 120.658 119.950 -0.003 0.000 2.161 101 F HA -0.183 4.345 4.527 0.001 0.000 0.300 101 F C 2.301 178.046 175.800 -0.091 0.000 1.089 101 F CA 1.394 59.377 58.000 -0.028 0.000 1.282 101 F CB -0.735 38.252 39.000 -0.020 0.000 1.010 101 F HN 0.169 nan 8.300 nan 0.000 0.485 102 A N -0.072 122.650 122.820 -0.163 0.000 1.948 102 A HA -0.210 4.110 4.320 0.001 0.000 0.220 102 A C 2.198 179.553 177.584 -0.382 0.000 1.177 102 A CA 2.114 53.988 52.037 -0.272 0.000 0.636 102 A CB -0.593 18.325 19.000 -0.136 0.000 0.815 102 A HN 0.490 nan 8.150 nan 0.000 0.449 103 E N -1.217 118.735 120.200 -0.412 0.000 2.079 103 E HA -0.058 4.292 4.350 0.001 0.000 0.191 103 E C 2.321 178.637 176.600 -0.473 0.000 0.961 103 E CA 1.684 57.749 56.400 -0.559 0.000 0.823 103 E CB -0.764 28.289 29.700 -1.078 0.000 0.789 103 E HN 0.754 nan 8.360 nan 0.000 0.459 104 T N -0.762 113.567 114.554 -0.375 0.000 3.088 104 T HA 0.072 4.423 4.350 0.001 0.000 0.259 104 T C 1.241 175.813 174.700 -0.214 0.000 1.122 104 T CA -0.033 61.950 62.100 -0.195 0.000 1.095 104 T CB -0.333 68.515 68.868 -0.034 0.000 0.930 104 T HN 0.154 nan 8.240 nan 0.000 0.508 105 L N 0.965 121.924 121.223 -0.440 0.000 3.739 105 L HA -0.225 4.116 4.340 0.001 0.000 0.442 105 L C 1.408 178.182 176.870 -0.161 0.000 1.241 105 L CA 0.475 54.959 54.840 -0.595 0.000 0.819 105 L CB -2.238 39.569 42.059 -0.420 0.000 1.679 105 L HN 0.700 nan 8.230 nan 0.000 0.889 106 G N -2.467 106.348 108.800 0.025 0.000 2.213 106 G HA2 -0.180 3.781 3.960 0.001 0.000 0.226 106 G HA3 -0.180 3.781 3.960 0.001 0.000 0.226 106 G C 0.197 175.130 174.900 0.054 0.000 0.992 106 G CA 0.158 45.304 45.100 0.078 0.000 0.632 106 G HN 0.378 nan 8.290 nan 0.000 0.511 107 E N 1.041 121.279 120.200 0.063 0.000 2.250 107 E HA 0.522 4.873 4.350 0.001 0.000 0.265 107 E C -2.446 174.288 176.600 0.224 0.000 1.033 107 E CA -2.031 54.448 56.400 0.133 0.000 0.888 107 E CB 0.684 30.429 29.700 0.074 0.000 1.151 107 E HN 0.117 nan 8.360 nan 0.000 0.412 108 P HA 0.269 nan 4.420 nan 0.000 0.269 108 P C -0.338 177.065 177.300 0.172 0.000 1.209 108 P CA 0.263 63.479 63.100 0.194 0.000 0.776 108 P CB 0.604 32.340 31.700 0.060 0.000 0.876 109 G N -0.448 108.464 108.800 0.186 0.000 2.322 109 G HA2 0.447 4.407 3.960 0.001 0.000 0.295 109 G HA3 0.447 4.407 3.960 0.001 0.000 0.295 109 G C -2.114 172.916 174.900 0.216 0.000 1.369 109 G CA -0.446 44.776 45.100 0.203 0.000 0.821 109 G HN 0.396 nan 8.290 nan 0.000 0.536 110 V N -0.535 119.522 119.914 0.239 0.000 2.760 110 V HA 0.798 4.918 4.120 0.001 0.000 0.309 110 V C -0.640 175.615 176.094 0.268 0.000 1.077 110 V CA -0.756 61.680 62.300 0.226 0.000 0.910 110 V CB 1.596 33.520 31.823 0.168 0.000 1.008 110 V HN 1.124 nan 8.190 nan 0.000 0.424 111 V N 5.139 125.197 119.914 0.240 0.000 2.962 111 V HA 0.787 4.907 4.120 0.001 0.000 0.313 111 V C -1.136 175.070 176.094 0.186 0.000 1.099 111 V CA -0.351 62.078 62.300 0.215 0.000 0.971 111 V CB 2.589 34.512 31.823 0.168 0.000 1.028 111 V HN 0.638 nan 8.190 nan 0.000 0.430 112 V N 6.526 126.530 119.914 0.150 0.000 2.540 112 V HA 0.571 4.692 4.120 0.001 0.000 0.302 112 V C -0.398 175.809 176.094 0.188 0.000 1.035 112 V CA -0.467 61.946 62.300 0.190 0.000 0.873 112 V CB 1.774 33.727 31.823 0.217 0.000 0.992 112 V HN 0.696 nan 8.190 nan 0.000 0.428 113 I N 3.757 124.442 120.570 0.193 0.000 2.389 113 I HA 0.720 4.891 4.170 0.001 0.000 0.288 113 I C 0.081 176.297 176.117 0.165 0.000 0.999 113 I CA -0.540 60.860 61.300 0.167 0.000 1.129 113 I CB 1.846 39.897 38.000 0.085 0.000 1.288 113 I HN 0.693 nan 8.210 nan 0.000 0.444 114 A N 5.080 127.986 122.820 0.142 0.000 2.483 114 A HA 0.807 5.127 4.320 0.001 0.000 0.308 114 A C -0.032 177.482 177.584 -0.118 0.000 1.291 114 A CA -0.279 51.728 52.037 -0.050 0.000 0.774 114 A CB 0.760 19.562 19.000 -0.330 0.000 1.134 114 A HN 0.857 nan 8.150 nan 0.000 0.471 115 G N 0.006 108.779 108.800 -0.045 0.000 3.377 115 G HA2 0.392 4.352 3.960 0.001 0.000 0.182 115 G HA3 0.392 4.352 3.960 0.001 0.000 0.182 115 G C 0.834 175.733 174.900 -0.003 0.000 1.166 115 G CA 0.714 45.791 45.100 -0.039 0.000 0.771 115 G HN 0.301 nan 8.290 nan 0.000 0.701 116 T N 0.393 114.967 114.554 0.033 0.000 2.821 116 T HA 0.199 4.550 4.350 0.001 0.000 0.267 116 T C 1.102 175.877 174.700 0.126 0.000 1.046 116 T CA 1.599 63.746 62.100 0.079 0.000 1.139 116 T CB -0.346 68.565 68.868 0.071 0.000 0.871 116 T HN 0.654 nan 8.240 nan 0.000 0.454 117 G N 0.102 108.961 108.800 0.099 0.000 3.013 117 G HA2 0.613 4.574 3.960 0.001 0.000 0.278 117 G HA3 0.613 4.574 3.960 0.001 0.000 0.278 117 G C -1.040 173.918 174.900 0.097 0.000 1.353 117 G CA -0.364 44.808 45.100 0.120 0.000 1.043 117 G HN 0.379 nan 8.290 nan 0.000 0.523 118 S N -2.539 113.226 115.700 0.107 0.000 2.607 118 S HA 0.818 5.289 4.470 0.001 0.000 0.273 118 S C -1.420 173.256 174.600 0.126 0.000 1.148 118 S CA -0.720 57.544 58.200 0.108 0.000 0.833 118 S CB 1.911 65.174 63.200 0.105 0.000 1.130 118 S HN 1.761 nan 8.310 nan 0.000 0.470 119 V N 0.443 120.445 119.914 0.148 0.000 3.177 119 V HA 0.662 4.782 4.120 0.001 0.000 0.287 119 V C -1.928 174.282 176.094 0.193 0.000 1.465 119 V CA -0.515 61.889 62.300 0.173 0.000 1.020 119 V CB 2.056 34.008 31.823 0.214 0.000 1.152 119 V HN 1.081 nan 8.190 nan 0.000 0.448 120 V N 4.009 124.045 119.914 0.203 0.000 2.444 120 V HA 0.680 4.800 4.120 0.001 0.000 0.294 120 V C -0.573 175.657 176.094 0.227 0.000 1.022 120 V CA -0.452 61.980 62.300 0.219 0.000 0.850 120 V CB 1.626 33.582 31.823 0.223 0.000 0.992 120 V HN 0.932 nan 8.190 nan 0.000 0.426 121 E N 2.787 123.128 120.200 0.236 0.000 2.222 121 E HA 0.785 5.135 4.350 0.001 0.000 0.267 121 E C -0.125 176.648 176.600 0.287 0.000 0.884 121 E CA -0.173 56.390 56.400 0.273 0.000 0.764 121 E CB 2.117 31.982 29.700 0.276 0.000 1.169 121 E HN 0.822 nan 8.360 nan 0.000 0.413 122 G N 1.810 110.799 108.800 0.314 0.000 2.680 122 G HA2 0.511 4.472 3.960 0.001 0.000 0.290 122 G HA3 0.511 4.472 3.960 0.001 0.000 0.290 122 G C -2.030 173.068 174.900 0.331 0.000 1.355 122 G CA -0.610 44.658 45.100 0.280 0.000 0.903 122 G HN 0.368 nan 8.290 nan 0.000 0.474 123 Y N 0.936 121.261 120.300 0.041 0.000 2.386 123 Y HA 0.384 4.935 4.550 0.001 0.000 0.334 123 Y C 0.159 175.991 175.900 -0.113 0.000 1.002 123 Y CA -1.467 56.529 58.100 -0.174 0.000 1.068 123 Y CB 2.000 40.256 38.460 -0.341 0.000 1.203 123 Y HN 0.544 nan 8.280 nan 0.000 0.443 124 N N 2.464 120.798 118.700 -0.610 0.000 2.251 124 N HA 0.300 5.041 4.740 0.001 0.000 0.217 124 N C 1.073 176.256 175.510 -0.545 0.000 1.124 124 N CA 0.439 53.233 53.050 -0.426 0.000 0.843 124 N CB 0.885 39.209 38.487 -0.273 0.000 1.024 124 N HN 1.010 nan 8.380 nan 0.000 0.501 125 G N -0.121 108.052 108.800 -1.044 0.000 2.234 125 G HA2 -0.344 3.617 3.960 0.001 0.000 0.235 125 G HA3 -0.344 3.617 3.960 0.001 0.000 0.235 125 G C 0.948 175.517 174.900 -0.552 0.000 0.997 125 G CA 0.574 45.321 45.100 -0.589 0.000 0.623 125 G HN 0.449 nan 8.290 nan 0.000 0.514 126 K N 0.259 120.245 120.400 -0.690 0.000 2.424 126 K HA 0.402 4.722 4.320 0.001 0.000 0.200 126 K C 0.784 177.224 176.600 -0.266 0.000 1.279 126 K CA 1.113 57.206 56.287 -0.323 0.000 0.918 126 K CB 0.547 32.931 32.500 -0.194 0.000 1.287 126 K HN 0.735 nan 8.250 nan 0.000 0.502 127 E N -0.776 119.169 120.200 -0.425 0.000 2.449 127 E HA 0.377 4.727 4.350 0.001 0.000 0.278 127 E C -1.220 175.303 176.600 -0.128 0.000 0.992 127 E CA -0.909 55.419 56.400 -0.120 0.000 0.807 127 E CB 0.961 30.656 29.700 -0.008 0.000 1.350 127 E HN -0.216 nan 8.360 nan 0.000 0.462 128 F N 0.917 121.019 119.950 0.253 0.000 2.396 128 F HA 0.355 4.882 4.527 0.001 0.000 0.343 128 F C -0.247 175.639 175.800 0.145 0.000 1.104 128 F CA -0.577 57.584 58.000 0.267 0.000 1.161 128 F CB 0.957 40.102 39.000 0.242 0.000 1.146 128 F HN 0.206 nan 8.300 nan 0.000 0.522 129 L N 3.654 125.067 121.223 0.317 0.000 2.365 129 L HA 0.557 4.897 4.340 0.001 0.000 0.273 129 L C -0.291 176.718 176.870 0.231 0.000 1.000 129 L CA -0.740 54.226 54.840 0.209 0.000 0.819 129 L CB 1.779 43.919 42.059 0.135 0.000 1.284 129 L HN 0.638 nan 8.230 nan 0.000 0.418 130 R N 1.434 122.046 120.500 0.185 0.000 2.670 130 R HA 0.818 5.158 4.340 0.001 0.000 0.289 130 R C -1.687 174.708 176.300 0.158 0.000 0.965 130 R CA -0.508 55.698 56.100 0.177 0.000 0.899 130 R CB 2.321 32.696 30.300 0.125 0.000 1.173 130 R HN 0.417 nan 8.270 nan 0.000 0.456 131 V N 3.796 123.811 119.914 0.168 0.000 2.531 131 V HA 0.573 4.694 4.120 0.001 0.000 0.301 131 V C 0.613 176.778 176.094 0.117 0.000 1.034 131 V CA 0.249 62.636 62.300 0.145 0.000 0.865 131 V CB 1.134 33.074 31.823 0.195 0.000 0.995 131 V HN 1.154 nan 8.190 nan 0.000 0.424 132 G N 3.668 112.513 108.800 0.075 0.000 2.539 132 G HA2 0.267 4.227 3.960 0.001 0.000 0.256 132 G HA3 0.267 4.227 3.960 0.001 0.000 0.256 132 G C 0.820 175.767 174.900 0.078 0.000 1.233 132 G CA 0.040 45.178 45.100 0.064 0.000 0.936 132 G HN 2.445 nan 8.290 nan 0.000 0.571 133 G N -1.761 107.094 108.800 0.092 0.000 2.295 133 G HA2 -0.030 3.930 3.960 0.001 0.000 0.287 133 G HA3 -0.030 3.930 3.960 0.001 0.000 0.287 133 G C 0.571 175.511 174.900 0.067 0.000 1.055 133 G CA 1.296 46.467 45.100 0.117 0.000 0.922 133 G HN 1.330 nan 8.290 nan 0.000 0.503 134 R N -0.203 120.306 120.500 0.015 0.000 2.690 134 R HA 0.506 4.847 4.340 0.001 0.000 0.419 134 R C 1.002 177.230 176.300 -0.120 0.000 1.090 134 R CA 0.272 56.345 56.100 -0.046 0.000 1.064 134 R CB 0.190 30.456 30.300 -0.056 0.000 1.391 134 R HN 1.807 nan 8.270 nan 0.000 0.586 135 G N 0.975 109.723 108.800 -0.086 0.000 2.663 135 G HA2 -0.217 3.743 3.960 0.001 0.000 0.686 135 G HA3 -0.217 3.743 3.960 0.001 0.000 0.686 135 G C 0.581 175.397 174.900 -0.141 0.000 1.288 135 G CA -0.326 44.680 45.100 -0.157 0.000 0.836 135 G HN 0.258 nan 8.290 nan 0.000 0.584 136 W N 0.335 121.515 121.300 -0.199 0.000 2.388 136 W HA 0.063 4.723 4.660 0.000 0.000 0.294 136 W C 1.723 178.172 176.519 -0.116 0.000 1.212 136 W CA 1.629 58.810 57.345 -0.273 0.000 1.271 136 W CB -0.788 28.158 29.460 -0.857 0.000 1.126 136 W HN 0.658 nan 8.180 nan 0.000 0.535 137 L N 1.120 121.744 121.223 -0.999 0.000 2.068 137 L HA 0.010 4.350 4.340 0.001 0.000 0.204 137 L C 2.336 179.021 176.870 -0.308 0.000 1.076 137 L CA 1.647 56.035 54.840 -0.754 0.000 0.753 137 L CB -1.140 40.194 42.059 -1.208 0.000 0.910 137 L HN -0.144 nan 8.230 nan 0.000 0.439 138 L N -1.167 119.867 121.223 -0.315 0.000 2.179 138 L HA 0.092 4.433 4.340 0.001 0.000 0.208 138 L C 1.603 178.436 176.870 -0.061 0.000 1.096 138 L CA 1.209 55.951 54.840 -0.162 0.000 0.779 138 L CB -0.599 41.356 42.059 -0.173 0.000 0.922 138 L HN 0.639 nan 8.230 nan 0.000 0.443 139 S N -4.001 111.680 115.700 -0.033 0.000 4.261 139 S HA 0.326 4.797 4.470 0.001 0.000 0.232 139 S C -0.586 174.088 174.600 0.123 0.000 1.122 139 S CA -0.120 58.105 58.200 0.041 0.000 1.487 139 S CB 0.865 64.075 63.200 0.017 0.000 1.550 139 S HN -0.005 nan 8.310 nan 0.000 0.699 140 D N 2.016 122.480 120.400 0.107 0.000 2.723 140 D HA -0.066 4.574 4.640 0.001 0.000 0.236 140 D C -1.269 175.114 176.300 0.139 0.000 1.138 140 D CA 1.107 55.197 54.000 0.151 0.000 0.676 140 D CB -1.881 39.048 40.800 0.215 0.000 1.069 140 D HN 0.465 nan 8.370 nan 0.000 0.430 141 D N -0.074 120.318 120.400 -0.013 0.000 2.472 141 D HA 0.367 5.008 4.640 0.001 0.000 0.237 141 D C 1.798 177.858 176.300 -0.401 0.000 1.141 141 D CA 1.554 55.331 54.000 -0.372 0.000 0.875 141 D CB 0.431 41.037 40.800 -0.324 0.000 1.192 141 D HN 0.366 nan 8.370 nan 0.000 0.450 142 G N 1.515 109.802 108.800 -0.855 0.000 2.187 142 G HA2 -0.278 3.683 3.960 0.001 0.000 0.261 142 G HA3 -0.278 3.683 3.960 0.001 0.000 0.261 142 G C 0.509 175.427 174.900 0.029 0.000 1.000 142 G CA 0.945 45.864 45.100 -0.301 0.000 0.718 142 G HN 0.714 nan 8.290 nan 0.000 0.519 143 S N -1.205 114.563 115.700 0.113 0.000 2.681 143 S HA 0.798 5.269 4.470 0.001 0.000 0.270 143 S C 1.763 176.455 174.600 0.154 0.000 1.209 143 S CA 0.335 58.604 58.200 0.115 0.000 0.988 143 S CB 1.744 65.062 63.200 0.197 0.000 1.006 143 S HN 1.533 nan 8.310 nan 0.000 0.558 144 A N 0.129 122.995 122.820 0.077 0.000 1.933 144 A HA -0.025 4.296 4.320 0.001 0.000 0.218 144 A C 1.939 179.602 177.584 0.133 0.000 1.175 144 A CA 1.597 53.671 52.037 0.062 0.000 0.628 144 A CB -1.421 17.591 19.000 0.021 0.000 0.814 144 A HN 0.991 nan 8.150 nan 0.000 0.444 145 Y N -1.485 118.882 120.300 0.111 0.000 2.145 145 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 145 Y C 2.174 178.172 175.900 0.163 0.000 1.145 145 Y CA 1.978 60.145 58.100 0.112 0.000 1.148 145 Y CB -0.544 37.995 38.460 0.131 0.000 0.981 145 Y HN 0.504 nan 8.280 nan 0.000 0.507 146 W N 0.075 121.460 121.300 0.140 0.000 2.335 146 W HA -0.239 4.422 4.660 0.001 0.000 0.311 146 W C 2.163 178.662 176.519 -0.033 0.000 1.213 146 W CA 2.765 60.160 57.345 0.083 0.000 1.274 146 W CB -0.541 29.006 29.460 0.145 0.000 1.148 146 W HN -0.082 nan 8.180 nan 0.000 0.498 147 V N 0.903 121.028 119.914 0.352 0.000 2.358 147 V HA -0.215 3.906 4.120 0.001 0.000 0.246 147 V C 2.451 178.495 176.094 -0.083 0.000 1.047 147 V CA 2.082 64.493 62.300 0.186 0.000 1.035 147 V CB -1.634 30.322 31.823 0.222 0.000 0.658 147 V HN 0.426 nan 8.190 nan 0.000 0.452 148 G N -0.271 108.456 108.800 -0.122 0.000 2.440 148 G HA2 -0.316 3.645 3.960 0.001 0.000 0.218 148 G HA3 -0.316 3.645 3.960 0.001 0.000 0.218 148 G C 1.706 176.439 174.900 -0.279 0.000 1.154 148 G CA 1.026 46.014 45.100 -0.187 0.000 0.767 148 G HN 0.459 nan 8.290 nan 0.000 0.552 149 R N 0.202 120.445 120.500 -0.428 0.000 2.081 149 R HA -0.053 4.288 4.340 0.001 0.000 0.235 149 R C 2.439 178.531 176.300 -0.347 0.000 1.131 149 R CA 1.293 57.145 56.100 -0.413 0.000 0.960 149 R CB -0.139 29.860 30.300 -0.501 0.000 0.856 149 R HN 0.074 nan 8.270 nan 0.000 0.436 150 K N 0.462 120.591 120.400 -0.451 0.000 2.057 150 K HA -0.096 4.225 4.320 0.001 0.000 0.207 150 K C 2.000 178.458 176.600 -0.236 0.000 1.049 150 K CA 1.475 57.515 56.287 -0.412 0.000 0.931 150 K CB -0.434 31.719 32.500 -0.579 0.000 0.714 150 K HN 0.313 nan 8.250 nan 0.000 0.440 151 A N 1.341 124.044 122.820 -0.195 0.000 1.877 151 A HA -0.111 4.210 4.320 0.001 0.000 0.216 151 A C 2.378 179.876 177.584 -0.144 0.000 1.186 151 A CA 1.164 53.119 52.037 -0.136 0.000 0.620 151 A CB -0.641 18.287 19.000 -0.121 0.000 0.822 151 A HN 0.182 nan 8.150 nan 0.000 0.443 152 L N -0.973 120.146 121.223 -0.172 0.000 2.042 152 L HA -0.224 4.116 4.340 0.001 0.000 0.210 152 L C 2.887 179.685 176.870 -0.121 0.000 1.076 152 L CA 1.675 56.417 54.840 -0.163 0.000 0.749 152 L CB -0.439 41.535 42.059 -0.142 0.000 0.893 152 L HN 0.362 nan 8.230 nan 0.000 0.432 153 R N -0.289 120.137 120.500 -0.123 0.000 2.115 153 R HA -0.180 4.161 4.340 0.001 0.000 0.230 153 R C 2.275 178.532 176.300 -0.071 0.000 1.111 153 R CA 1.089 57.132 56.100 -0.095 0.000 0.976 153 R CB -0.211 30.022 30.300 -0.113 0.000 0.870 153 R HN 0.090 nan 8.270 nan 0.000 0.445 154 K N 0.881 121.236 120.400 -0.076 0.000 2.062 154 K HA -0.054 4.267 4.320 0.001 0.000 0.205 154 K C 1.811 178.407 176.600 -0.006 0.000 1.051 154 K CA 1.086 57.348 56.287 -0.042 0.000 0.941 154 K CB -0.240 32.234 32.500 -0.042 0.000 0.719 154 K HN -0.072 nan 8.250 nan 0.000 0.440 155 V N 1.229 121.135 119.914 -0.012 0.000 2.332 155 V HA -0.221 3.900 4.120 0.001 0.000 0.248 155 V C 2.249 178.385 176.094 0.071 0.000 1.055 155 V CA 1.724 64.054 62.300 0.051 0.000 1.038 155 V CB -0.553 31.228 31.823 -0.069 0.000 0.651 155 V HN 0.358 nan 8.190 nan 0.000 0.450 156 L N 0.251 121.476 121.223 0.004 0.000 2.046 156 L HA -0.147 4.194 4.340 0.001 0.000 0.208 156 L C 2.334 179.214 176.870 0.016 0.000 1.077 156 L CA 1.940 56.784 54.840 0.008 0.000 0.747 156 L CB -0.751 41.295 42.059 -0.021 0.000 0.896 156 L HN 0.211 nan 8.230 nan 0.000 0.432 157 K N -1.079 119.323 120.400 0.002 0.000 2.211 157 K HA -0.120 4.200 4.320 0.001 0.000 0.203 157 K C 1.986 178.581 176.600 -0.008 0.000 1.050 157 K CA 1.675 57.959 56.287 -0.005 0.000 0.945 157 K CB -0.202 32.290 32.500 -0.014 0.000 0.732 157 K HN 0.421 nan 8.250 nan 0.000 0.451 158 M N 0.022 119.627 119.600 0.008 0.000 2.156 158 M HA -0.092 4.389 4.480 0.001 0.000 0.264 158 M C 2.217 178.479 176.300 -0.064 0.000 1.067 158 M CA 1.535 56.809 55.300 -0.042 0.000 1.131 158 M CB -0.257 32.325 32.600 -0.030 0.000 1.368 158 M HN 0.124 nan 8.290 nan 0.000 0.416 159 M N 0.042 119.665 119.600 0.038 0.000 2.159 159 M HA -0.194 4.287 4.480 0.001 0.000 0.263 159 M C 1.100 177.400 176.300 0.000 0.000 1.063 159 M CA 1.253 56.579 55.300 0.044 0.000 1.110 159 M CB -0.590 32.075 32.600 0.108 0.000 1.374 159 M HN 0.141 nan 8.290 nan 0.000 0.411 160 D N -0.223 120.176 120.400 -0.001 0.000 2.348 160 D HA 0.011 4.652 4.640 0.001 0.000 0.216 160 D C 1.501 177.788 176.300 -0.021 0.000 0.970 160 D CA 1.261 55.257 54.000 -0.007 0.000 0.889 160 D CB -0.005 40.793 40.800 -0.005 0.000 0.912 160 D HN 0.574 nan 8.370 nan 0.000 0.524 161 G N 0.257 109.035 108.800 -0.037 0.000 2.157 161 G HA2 -0.302 3.658 3.960 0.001 0.000 0.248 161 G HA3 -0.302 3.658 3.960 0.001 0.000 0.248 161 G C 1.131 176.008 174.900 -0.038 0.000 0.979 161 G CA 0.391 45.463 45.100 -0.046 0.000 0.650 161 G HN 0.391 nan 8.290 nan 0.000 0.529 162 L N 0.136 121.340 121.223 -0.030 0.000 2.141 162 L HA 0.257 4.597 4.340 0.001 0.000 0.209 162 L C 1.375 178.228 176.870 -0.028 0.000 1.094 162 L CA 1.824 56.649 54.840 -0.024 0.000 0.763 162 L CB 0.017 42.066 42.059 -0.018 0.000 0.908 162 L HN 0.681 nan 8.230 nan 0.000 0.437 163 E N -1.103 119.075 120.200 -0.037 0.000 2.393 163 E HA 0.243 4.593 4.350 0.001 0.000 0.273 163 E C -0.882 175.681 176.600 -0.061 0.000 0.918 163 E CA -0.879 55.498 56.400 -0.039 0.000 0.773 163 E CB 1.133 30.816 29.700 -0.028 0.000 1.275 163 E HN -0.066 nan 8.360 nan 0.000 0.451 164 N N 2.207 120.873 118.700 -0.058 0.000 2.492 164 N HA 0.080 4.821 4.740 0.001 0.000 0.260 164 N C -0.767 174.680 175.510 -0.105 0.000 1.215 164 N CA 0.069 53.071 53.050 -0.080 0.000 0.923 164 N CB 0.619 39.072 38.487 -0.056 0.000 1.092 164 N HN 0.390 nan 8.380 nan 0.000 0.448 165 K N 0.943 121.237 120.400 -0.177 0.000 2.339 165 K HA 0.136 4.457 4.320 0.001 0.000 0.286 165 K C 0.722 177.264 176.600 -0.097 0.000 1.050 165 K CA -0.146 55.995 56.287 -0.243 0.000 0.956 165 K CB 0.515 32.692 32.500 -0.537 0.000 0.990 165 K HN 0.614 nan 8.250 nan 0.000 0.475 166 T N -1.311 113.237 114.554 -0.011 0.000 2.844 166 T HA 0.352 4.703 4.350 0.001 0.000 0.274 166 T C 1.533 176.272 174.700 0.066 0.000 0.991 166 T CA -0.896 61.217 62.100 0.022 0.000 0.983 166 T CB 0.457 69.340 68.868 0.026 0.000 1.310 166 T HN 0.418 nan 8.240 nan 0.000 0.596 167 I N 0.276 120.875 120.570 0.050 0.000 2.194 167 I HA -0.140 4.030 4.170 0.001 0.000 0.246 167 I C 2.476 178.628 176.117 0.058 0.000 1.093 167 I CA 1.276 62.606 61.300 0.050 0.000 1.355 167 I CB -0.533 37.488 38.000 0.034 0.000 1.046 167 I HN 0.494 nan 8.210 nan 0.000 0.413 168 L N 0.366 121.622 121.223 0.055 0.000 2.081 168 L HA -0.300 4.041 4.340 0.001 0.000 0.212 168 L C 2.460 179.352 176.870 0.037 0.000 1.080 168 L CA 1.916 56.777 54.840 0.035 0.000 0.754 168 L CB -0.932 41.148 42.059 0.034 0.000 0.893 168 L HN 0.225 nan 8.230 nan 0.000 0.433 169 Y N 0.461 120.732 120.300 -0.048 0.000 2.040 169 Y HA -0.361 4.189 4.550 0.001 0.000 0.275 169 Y C 2.680 178.539 175.900 -0.068 0.000 1.171 169 Y CA 2.505 60.569 58.100 -0.060 0.000 1.123 169 Y CB -0.544 37.887 38.460 -0.049 0.000 0.963 169 Y HN 0.374 nan 8.280 nan 0.000 0.493 170 N N -0.098 118.612 118.700 0.016 0.000 2.331 170 N HA -0.135 4.605 4.740 0.001 0.000 0.180 170 N C 1.619 177.056 175.510 -0.122 0.000 1.019 170 N CA 0.869 53.865 53.050 -0.089 0.000 0.881 170 N CB 0.017 38.519 38.487 0.024 0.000 0.972 170 N HN 0.337 nan 8.380 nan 0.000 0.435 171 K N 0.748 121.100 120.400 -0.081 0.000 2.057 171 K HA -0.053 4.268 4.320 0.001 0.000 0.207 171 K C 2.078 178.596 176.600 -0.137 0.000 1.049 171 K CA 0.634 56.872 56.287 -0.082 0.000 0.931 171 K CB -0.720 31.751 32.500 -0.048 0.000 0.714 171 K HN 0.051 nan 8.250 nan 0.000 0.440 172 V N 1.508 121.312 119.914 -0.183 0.000 2.270 172 V HA -0.217 3.904 4.120 0.001 0.000 0.245 172 V C 2.424 178.326 176.094 -0.321 0.000 1.043 172 V CA 1.286 63.436 62.300 -0.250 0.000 1.014 172 V CB -0.456 31.204 31.823 -0.271 0.000 0.645 172 V HN 0.072 nan 8.190 nan 0.000 0.447 173 L N -0.104 120.895 121.223 -0.373 0.000 2.081 173 L HA -0.203 4.137 4.340 0.001 0.000 0.212 173 L C 2.382 179.097 176.870 -0.259 0.000 1.080 173 L CA 1.913 56.532 54.840 -0.369 0.000 0.754 173 L CB -0.854 40.954 42.059 -0.419 0.000 0.893 173 L HN 0.295 nan 8.230 nan 0.000 0.433 174 K N -1.461 118.821 120.400 -0.197 0.000 2.062 174 K HA -0.088 4.232 4.320 0.001 0.000 0.205 174 K C 2.011 178.534 176.600 -0.130 0.000 1.051 174 K CA 1.603 57.809 56.287 -0.134 0.000 0.941 174 K CB -0.373 32.070 32.500 -0.095 0.000 0.719 174 K HN 0.289 nan 8.250 nan 0.000 0.440 175 T N 2.169 116.634 114.554 -0.149 0.000 2.720 175 T HA -0.126 4.225 4.350 0.001 0.000 0.268 175 T C 1.776 176.391 174.700 -0.142 0.000 1.037 175 T CA 1.537 63.559 62.100 -0.129 0.000 1.144 175 T CB -0.194 68.592 68.868 -0.137 0.000 0.864 175 T HN 0.400 nan 8.240 nan 0.000 0.444 176 I N -1.242 119.173 120.570 -0.258 0.000 3.928 176 I HA 0.355 4.525 4.170 0.001 0.000 0.335 176 I C 0.342 176.328 176.117 -0.218 0.000 1.325 176 I CA -0.306 60.806 61.300 -0.312 0.000 1.107 176 I CB -0.675 36.785 38.000 -0.900 0.000 1.014 176 I HN 0.178 nan 8.210 nan 0.000 0.400 177 N N 1.520 120.123 118.700 -0.162 0.000 2.671 177 N HA -0.142 4.598 4.740 0.001 0.000 0.261 177 N C -1.090 174.355 175.510 -0.107 0.000 1.053 177 N CA 0.017 53.006 53.050 -0.101 0.000 0.732 177 N CB -0.211 38.256 38.487 -0.033 0.000 0.887 177 N HN 0.323 nan 8.380 nan 0.000 0.546 178 V N 1.832 121.643 119.914 -0.171 0.000 2.735 178 V HA 0.304 4.424 4.120 0.001 0.000 0.310 178 V C 0.917 176.928 176.094 -0.139 0.000 1.061 178 V CA -0.576 61.634 62.300 -0.150 0.000 0.913 178 V CB 1.978 33.663 31.823 -0.231 0.000 1.005 178 V HN 0.395 nan 8.190 nan 0.000 0.428 179 K N 1.080 121.431 120.400 -0.083 0.000 2.391 179 K HA 0.312 4.632 4.320 0.001 0.000 0.197 179 K C -0.301 176.279 176.600 -0.033 0.000 1.087 179 K CA 0.054 56.304 56.287 -0.061 0.000 1.012 179 K CB 0.719 33.202 32.500 -0.028 0.000 0.925 179 K HN 0.765 nan 8.250 nan 0.000 0.547 180 D N -0.271 120.111 120.400 -0.029 0.000 2.759 180 D HA 0.016 4.657 4.640 0.001 0.000 0.321 180 D C 0.664 176.964 176.300 -0.000 0.000 1.267 180 D CA -0.829 53.174 54.000 0.006 0.000 0.933 180 D CB 0.631 41.444 40.800 0.021 0.000 1.431 180 D HN -0.064 nan 8.370 nan 0.000 0.504 181 L N -0.050 121.186 121.223 0.023 0.000 2.042 181 L HA -0.149 4.191 4.340 0.001 0.000 0.210 181 L C 1.750 178.632 176.870 0.019 0.000 1.076 181 L CA 2.046 56.896 54.840 0.018 0.000 0.749 181 L CB -0.251 41.825 42.059 0.028 0.000 0.893 181 L HN 0.529 nan 8.230 nan 0.000 0.432 182 D N -0.338 120.079 120.400 0.028 0.000 2.104 182 D HA -0.262 4.379 4.640 0.001 0.000 0.194 182 D C 1.841 178.170 176.300 0.048 0.000 0.994 182 D CA 1.796 55.821 54.000 0.040 0.000 0.830 182 D CB 0.078 40.900 40.800 0.038 0.000 0.959 182 D HN 0.560 nan 8.370 nan 0.000 0.452 183 E N -0.136 120.085 120.200 0.035 0.000 2.150 183 E HA -0.151 4.199 4.350 0.001 0.000 0.193 183 E C 2.154 178.795 176.600 0.068 0.000 0.985 183 E CA 0.139 56.568 56.400 0.048 0.000 0.814 183 E CB -0.011 29.702 29.700 0.021 0.000 0.752 183 E HN 0.205 nan 8.360 nan 0.000 0.466 184 L N 0.738 121.972 121.223 0.017 0.000 2.046 184 L HA -0.150 4.191 4.340 0.001 0.000 0.208 184 L C 2.166 179.080 176.870 0.074 0.000 1.077 184 L CA 1.320 56.164 54.840 0.006 0.000 0.747 184 L CB -0.256 41.762 42.059 -0.068 0.000 0.896 184 L HN -0.076 nan 8.230 nan 0.000 0.432 185 V N -0.403 119.529 119.914 0.029 0.000 2.295 185 V HA -0.343 3.777 4.120 0.001 0.000 0.246 185 V C 2.576 178.686 176.094 0.027 0.000 1.049 185 V CA 2.324 64.605 62.300 -0.032 0.000 1.024 185 V CB -0.553 31.291 31.823 0.034 0.000 0.648 185 V HN 0.446 nan 8.190 nan 0.000 0.447 186 M N -1.644 118.035 119.600 0.132 0.000 2.117 186 M HA -0.228 4.252 4.480 0.001 0.000 0.262 186 M C 2.090 178.477 176.300 0.145 0.000 1.065 186 M CA 2.400 57.800 55.300 0.167 0.000 1.114 186 M CB -0.505 32.174 32.600 0.131 0.000 1.361 186 M HN 0.575 nan 8.290 nan 0.000 0.408 187 W N 0.614 121.897 121.300 -0.028 0.000 2.335 187 W HA -0.236 4.425 4.660 0.000 0.000 0.311 187 W C 2.751 179.228 176.519 -0.070 0.000 1.213 187 W CA 2.114 59.432 57.345 -0.046 0.000 1.274 187 W CB -0.405 29.014 29.460 -0.068 0.000 1.148 187 W HN 0.138 nan 8.180 nan 0.000 0.498 188 S N -0.774 115.026 115.700 0.167 0.000 2.359 188 S HA -0.284 4.186 4.470 0.001 0.000 0.224 188 S C 1.778 176.236 174.600 -0.237 0.000 1.035 188 S CA 1.721 59.873 58.200 -0.080 0.000 1.018 188 S CB -0.941 62.180 63.200 -0.131 0.000 0.876 188 S HN 0.486 nan 8.310 nan 0.000 0.448 189 Y N 0.897 121.159 120.300 -0.064 0.000 2.421 189 Y HA -0.057 4.493 4.550 0.000 0.000 0.292 189 Y C 2.835 178.654 175.900 -0.135 0.000 1.136 189 Y CA 1.111 59.164 58.100 -0.079 0.000 1.255 189 Y CB -0.055 38.385 38.460 -0.034 0.000 0.991 189 Y HN 0.517 nan 8.280 nan 0.000 0.552 190 T N -4.818 109.693 114.554 -0.071 0.000 3.023 190 T HA 0.101 4.451 4.350 0.001 0.000 0.253 190 T C 1.242 175.753 174.700 -0.314 0.000 1.038 190 T CA 0.577 62.589 62.100 -0.147 0.000 0.962 190 T CB 0.020 68.815 68.868 -0.122 0.000 1.018 190 T HN 0.047 nan 8.240 nan 0.000 0.521 191 S N 0.249 115.627 115.700 -0.536 0.000 2.578 191 S HA 0.262 4.733 4.470 0.001 0.000 0.228 191 S C 1.890 176.162 174.600 -0.547 0.000 1.022 191 S CA -0.027 57.721 58.200 -0.753 0.000 0.967 191 S CB 0.127 62.288 63.200 -1.731 0.000 0.914 191 S HN 0.415 nan 8.310 nan 0.000 0.515 192 S N 1.238 116.716 115.700 -0.369 0.000 2.381 192 S HA -0.197 4.273 4.470 0.001 0.000 0.230 192 S C 1.474 175.937 174.600 -0.228 0.000 1.052 192 S CA 1.517 59.584 58.200 -0.221 0.000 1.068 192 S CB -0.311 62.837 63.200 -0.088 0.000 0.918 192 S HN 0.680 nan 8.310 nan 0.000 0.448 193 C N 1.387 120.558 119.300 -0.216 0.000 2.780 193 C HA 0.318 4.779 4.460 0.001 0.000 0.287 193 C C 0.511 175.342 174.990 -0.265 0.000 1.288 193 C CA -0.627 58.241 59.018 -0.251 0.000 1.713 193 C CB -1.247 26.422 27.740 -0.118 0.000 1.955 193 C HN 0.505 nan 8.230 nan 0.000 0.613 194 Q N 0.626 120.276 119.800 -0.249 0.000 2.509 194 Q HA 0.220 4.561 4.340 0.001 0.000 0.230 194 Q C 0.636 176.537 176.000 -0.165 0.000 1.089 194 Q CA -0.375 55.312 55.803 -0.193 0.000 0.901 194 Q CB 0.761 29.390 28.738 -0.181 0.000 1.208 194 Q HN 0.366 nan 8.270 nan 0.000 0.529 195 I N 2.185 122.629 120.570 -0.209 0.000 2.185 195 I HA -0.382 3.788 4.170 0.001 0.000 0.246 195 I C 2.225 178.371 176.117 0.047 0.000 1.088 195 I CA 1.794 63.018 61.300 -0.125 0.000 1.347 195 I CB -0.423 37.423 38.000 -0.256 0.000 1.041 195 I HN 0.661 nan 8.210 nan 0.000 0.415 196 D N 0.555 120.958 120.400 0.005 0.000 2.144 196 D HA -0.213 4.427 4.640 0.001 0.000 0.199 196 D C 2.113 178.447 176.300 0.057 0.000 0.984 196 D CA 1.404 55.425 54.000 0.035 0.000 0.834 196 D CB -0.720 40.090 40.800 0.016 0.000 0.955 196 D HN 0.379 nan 8.370 nan 0.000 0.465 197 L N 0.403 121.653 121.223 0.046 0.000 2.093 197 L HA -0.112 4.229 4.340 0.001 0.000 0.208 197 L C 2.867 179.870 176.870 0.222 0.000 1.085 197 L CA 0.605 55.522 54.840 0.129 0.000 0.755 197 L CB -0.281 41.803 42.059 0.041 0.000 0.904 197 L HN -0.039 nan 8.230 nan 0.000 0.435 198 V N 0.098 120.098 119.914 0.144 0.000 2.379 198 V HA -0.202 3.919 4.120 0.001 0.000 0.245 198 V C 2.747 178.839 176.094 -0.003 0.000 1.044 198 V CA 1.666 64.015 62.300 0.081 0.000 1.036 198 V CB -0.759 30.989 31.823 -0.125 0.000 0.664 198 V HN 0.446 nan 8.190 nan 0.000 0.453 199 A N 0.864 123.723 122.820 0.065 0.000 1.972 199 A HA -0.201 4.120 4.320 0.001 0.000 0.219 199 A C 2.508 180.109 177.584 0.029 0.000 1.169 199 A CA 2.041 54.116 52.037 0.063 0.000 0.635 199 A CB -0.720 18.355 19.000 0.126 0.000 0.810 199 A HN 0.696 nan 8.150 nan 0.000 0.446 200 S N 0.132 115.856 115.700 0.040 0.000 2.442 200 S HA -0.100 4.371 4.470 0.001 0.000 0.236 200 S C 1.667 176.261 174.600 -0.009 0.000 1.007 200 S CA 1.319 59.533 58.200 0.023 0.000 0.965 200 S CB -0.784 62.443 63.200 0.045 0.000 0.773 200 S HN 0.525 nan 8.310 nan 0.000 0.504 201 I N 1.867 122.420 120.570 -0.028 0.000 2.756 201 I HA -0.051 4.120 4.170 0.001 0.000 0.262 201 I C 2.860 178.941 176.117 -0.059 0.000 1.225 201 I CA 0.709 61.963 61.300 -0.075 0.000 1.472 201 I CB -0.594 37.331 38.000 -0.124 0.000 1.094 201 I HN 0.411 nan 8.210 nan 0.000 0.454 202 A N 0.988 123.786 122.820 -0.037 0.000 2.024 202 A HA -0.188 4.132 4.320 0.001 0.000 0.220 202 A C 2.277 179.849 177.584 -0.020 0.000 1.164 202 A CA 1.377 53.400 52.037 -0.023 0.000 0.643 202 A CB -0.263 18.723 19.000 -0.024 0.000 0.806 202 A HN 0.197 nan 8.150 nan 0.000 0.451 203 K N -0.036 120.350 120.400 -0.024 0.000 2.097 203 K HA -0.042 4.278 4.320 0.001 0.000 0.206 203 K C 2.221 178.810 176.600 -0.017 0.000 1.049 203 K CA 1.324 57.600 56.287 -0.018 0.000 0.933 203 K CB -0.799 31.690 32.500 -0.018 0.000 0.717 203 K HN 0.467 nan 8.250 nan 0.000 0.442 204 A N 1.045 123.845 122.820 -0.034 0.000 1.930 204 A HA -0.100 4.220 4.320 0.001 0.000 0.217 204 A C 2.498 180.070 177.584 -0.019 0.000 1.175 204 A CA 1.417 53.430 52.037 -0.040 0.000 0.627 204 A CB -0.568 18.386 19.000 -0.078 0.000 0.815 204 A HN 0.056 nan 8.150 nan 0.000 0.443 205 V N 0.450 120.358 119.914 -0.010 0.000 2.343 205 V HA -0.253 3.867 4.120 0.001 0.000 0.247 205 V C 2.337 178.460 176.094 0.047 0.000 1.051 205 V CA 2.453 64.766 62.300 0.021 0.000 1.036 205 V CB -0.807 31.037 31.823 0.036 0.000 0.654 205 V HN 0.703 nan 8.190 nan 0.000 0.451 206 D N 0.001 120.427 120.400 0.042 0.000 2.117 206 D HA -0.189 4.451 4.640 0.001 0.000 0.197 206 D C 2.170 178.498 176.300 0.046 0.000 0.987 206 D CA 1.552 55.586 54.000 0.057 0.000 0.829 206 D CB -0.057 40.767 40.800 0.040 0.000 0.961 206 D HN 0.540 nan 8.370 nan 0.000 0.460 207 E N -0.175 120.040 120.200 0.026 0.000 2.051 207 E HA -0.171 4.179 4.350 0.001 0.000 0.192 207 E C 2.147 178.763 176.600 0.026 0.000 0.991 207 E CA 0.987 57.399 56.400 0.020 0.000 0.799 207 E CB -0.188 29.515 29.700 0.005 0.000 0.748 207 E HN 0.365 nan 8.360 nan 0.000 0.449 208 A N 1.449 124.285 122.820 0.026 0.000 1.933 208 A HA -0.097 4.224 4.320 0.001 0.000 0.218 208 A C 2.379 179.992 177.584 0.049 0.000 1.175 208 A CA 1.630 53.687 52.037 0.032 0.000 0.628 208 A CB -0.564 18.453 19.000 0.029 0.000 0.814 208 A HN 0.292 nan 8.150 nan 0.000 0.444 209 A N 0.319 123.178 122.820 0.066 0.000 1.902 209 A HA -0.189 4.132 4.320 0.001 0.000 0.217 209 A C 1.871 179.496 177.584 0.069 0.000 1.181 209 A CA 1.683 53.774 52.037 0.089 0.000 0.623 209 A CB -0.628 18.449 19.000 0.129 0.000 0.818 209 A HN 0.526 nan 8.150 nan 0.000 0.443 210 N N 0.158 118.891 118.700 0.055 0.000 2.364 210 N HA -0.114 4.627 4.740 0.001 0.000 0.183 210 N C 1.036 176.565 175.510 0.032 0.000 1.022 210 N CA 1.138 54.212 53.050 0.040 0.000 0.883 210 N CB -0.249 38.259 38.487 0.036 0.000 0.965 210 N HN 0.671 nan 8.380 nan 0.000 0.438 211 E N -0.541 119.678 120.200 0.033 0.000 2.437 211 E HA 0.178 4.528 4.350 0.001 0.000 0.189 211 E C 0.553 177.171 176.600 0.030 0.000 1.054 211 E CA -0.072 56.345 56.400 0.027 0.000 0.874 211 E CB 0.165 29.880 29.700 0.024 0.000 1.011 211 E HN 0.319 nan 8.360 nan 0.000 0.474 212 G N 2.530 111.352 108.800 0.038 0.000 2.132 212 G HA2 -0.242 3.719 3.960 0.001 0.000 0.234 212 G HA3 -0.242 3.719 3.960 0.001 0.000 0.234 212 G C -0.195 174.733 174.900 0.047 0.000 0.989 212 G CA 0.130 45.255 45.100 0.041 0.000 0.676 212 G HN 0.308 nan 8.290 nan 0.000 0.522 213 D N 1.188 121.619 120.400 0.052 0.000 2.352 213 D HA 0.424 5.065 4.640 0.001 0.000 0.245 213 D C 2.028 178.368 176.300 0.067 0.000 1.224 213 D CA 0.534 54.564 54.000 0.051 0.000 0.879 213 D CB 0.603 41.431 40.800 0.047 0.000 1.057 213 D HN 0.292 nan 8.370 nan 0.000 0.491 214 T N 0.412 115.004 114.554 0.062 0.000 2.849 214 T HA -0.150 4.200 4.350 0.001 0.000 0.270 214 T C 1.944 176.683 174.700 0.065 0.000 1.066 214 T CA 0.945 63.090 62.100 0.074 0.000 1.130 214 T CB -0.268 68.635 68.868 0.058 0.000 0.864 214 T HN 0.209 nan 8.240 nan 0.000 0.481 215 V N 1.991 121.934 119.914 0.049 0.000 2.358 215 V HA -0.040 4.080 4.120 0.001 0.000 0.246 215 V C 3.234 179.358 176.094 0.050 0.000 1.047 215 V CA 1.581 63.904 62.300 0.038 0.000 1.035 215 V CB -1.387 30.452 31.823 0.027 0.000 0.658 215 V HN 0.684 nan 8.190 nan 0.000 0.452 216 A N -0.564 122.293 122.820 0.062 0.000 1.898 216 A HA -0.188 4.132 4.320 0.001 0.000 0.216 216 A C 2.235 179.892 177.584 0.123 0.000 1.181 216 A CA 1.973 54.056 52.037 0.078 0.000 0.620 216 A CB -0.457 18.587 19.000 0.072 0.000 0.819 216 A HN 0.490 nan 8.150 nan 0.000 0.442 217 M N -0.373 119.316 119.600 0.147 0.000 2.117 217 M HA -0.159 4.321 4.480 0.001 0.000 0.262 217 M C 1.442 177.824 176.300 0.136 0.000 1.065 217 M CA 1.570 57.017 55.300 0.246 0.000 1.114 217 M CB -0.592 32.181 32.600 0.288 0.000 1.361 217 M HN 0.305 nan 8.290 nan 0.000 0.408 218 D N 0.657 121.091 120.400 0.056 0.000 2.149 218 D HA -0.134 4.506 4.640 0.001 0.000 0.198 218 D C 1.962 178.263 176.300 0.002 0.000 0.990 218 D CA 1.212 55.196 54.000 -0.027 0.000 0.839 218 D CB -0.165 40.635 40.800 -0.000 0.000 0.948 218 D HN 0.276 nan 8.370 nan 0.000 0.460 219 I N 0.836 121.452 120.570 0.076 0.000 2.179 219 I HA -0.192 3.978 4.170 0.001 0.000 0.242 219 I C 2.558 178.832 176.117 0.262 0.000 1.088 219 I CA 0.737 62.134 61.300 0.161 0.000 1.357 219 I CB -0.934 37.136 38.000 0.115 0.000 1.051 219 I HN 0.058 nan 8.210 nan 0.000 0.409 220 L N 0.359 121.717 121.223 0.224 0.000 2.083 220 L HA -0.217 4.123 4.340 0.001 0.000 0.209 220 L C 2.628 179.554 176.870 0.093 0.000 1.083 220 L CA 1.309 56.341 54.840 0.319 0.000 0.752 220 L CB -0.629 41.685 42.059 0.425 0.000 0.899 220 L HN 0.250 nan 8.230 nan 0.000 0.433 221 K N 0.344 120.582 120.400 -0.271 0.000 2.026 221 K HA -0.266 4.054 4.320 0.001 0.000 0.208 221 K C 2.221 178.591 176.600 -0.385 0.000 1.048 221 K CA 1.683 57.492 56.287 -0.796 0.000 0.929 221 K CB -0.074 31.591 32.500 -1.392 0.000 0.713 221 K HN 0.241 nan 8.250 nan 0.000 0.439 222 Q N -0.322 119.374 119.800 -0.174 0.000 2.084 222 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 222 Q C 1.938 177.801 176.000 -0.228 0.000 0.978 222 Q CA 1.965 57.722 55.803 -0.077 0.000 0.844 222 Q CB -0.328 28.514 28.738 0.174 0.000 0.898 222 Q HN 0.483 nan 8.270 nan 0.000 0.426 223 G N 0.177 108.824 108.800 -0.255 0.000 2.404 223 G HA2 -0.227 3.733 3.960 0.001 0.000 0.215 223 G HA3 -0.227 3.733 3.960 0.001 0.000 0.215 223 G C 1.467 176.117 174.900 -0.417 0.000 1.174 223 G CA 0.837 45.485 45.100 -0.753 0.000 0.780 223 G HN 0.506 nan 8.290 nan 0.000 0.537 224 A N 0.989 123.609 122.820 -0.333 0.000 1.902 224 A HA -0.028 4.292 4.320 0.001 0.000 0.217 224 A C 2.178 179.354 177.584 -0.681 0.000 1.181 224 A CA 1.890 53.605 52.037 -0.536 0.000 0.623 224 A CB -0.374 18.221 19.000 -0.675 0.000 0.818 224 A HN 0.461 nan 8.150 nan 0.000 0.443 225 E N -0.254 119.578 120.200 -0.614 0.000 2.150 225 E HA -0.085 4.265 4.350 0.001 0.000 0.193 225 E C 1.945 178.080 176.600 -0.775 0.000 0.985 225 E CA 0.775 56.667 56.400 -0.846 0.000 0.814 225 E CB -0.261 29.102 29.700 -0.561 0.000 0.752 225 E HN 0.611 nan 8.360 nan 0.000 0.466 226 L N 0.523 121.434 121.223 -0.521 0.000 2.046 226 L HA -0.192 4.148 4.340 0.001 0.000 0.208 226 L C 2.492 179.152 176.870 -0.351 0.000 1.077 226 L CA 0.598 55.202 54.840 -0.394 0.000 0.747 226 L CB -0.200 41.623 42.059 -0.394 0.000 0.896 226 L HN 0.181 nan 8.230 nan 0.000 0.432 227 L N -0.324 120.694 121.223 -0.341 0.000 2.095 227 L HA -0.021 4.319 4.340 0.001 0.000 0.204 227 L C 2.570 179.330 176.870 -0.184 0.000 1.080 227 L CA 1.810 56.576 54.840 -0.124 0.000 0.759 227 L CB -0.648 41.494 42.059 0.139 0.000 0.914 227 L HN 0.112 nan 8.230 nan 0.000 0.439 228 A N -0.809 121.577 122.820 -0.723 0.000 1.972 228 A HA -0.208 4.112 4.320 0.001 0.000 0.219 228 A C 2.462 179.816 177.584 -0.384 0.000 1.169 228 A CA 1.893 53.391 52.037 -0.897 0.000 0.635 228 A CB -1.043 17.054 19.000 -1.505 0.000 0.810 228 A HN 0.651 nan 8.150 nan 0.000 0.446 229 S N -0.307 115.098 115.700 -0.492 0.000 2.382 229 S HA -0.258 4.212 4.470 0.001 0.000 0.228 229 S C 1.900 176.526 174.600 0.044 0.000 1.027 229 S CA 1.443 59.570 58.200 -0.123 0.000 0.991 229 S CB -0.546 62.560 63.200 -0.157 0.000 0.823 229 S HN 0.706 nan 8.310 nan 0.000 0.469 230 Q N 1.071 120.877 119.800 0.011 0.000 2.123 230 Q HA 0.131 4.472 4.340 0.001 0.000 0.199 230 Q C 2.603 178.736 176.000 0.222 0.000 0.966 230 Q CA 1.219 57.094 55.803 0.120 0.000 0.845 230 Q CB -0.480 28.306 28.738 0.081 0.000 0.907 230 Q HN 0.772 nan 8.270 nan 0.000 0.439 231 A N 0.407 123.342 122.820 0.192 0.000 1.898 231 A HA -0.114 4.206 4.320 0.001 0.000 0.216 231 A C 2.314 180.014 177.584 0.194 0.000 1.181 231 A CA 1.106 53.281 52.037 0.230 0.000 0.620 231 A CB -0.587 18.605 19.000 0.319 0.000 0.819 231 A HN 0.195 nan 8.150 nan 0.000 0.442 232 V N -1.112 118.916 119.914 0.191 0.000 2.343 232 V HA -0.282 3.839 4.120 0.001 0.000 0.247 232 V C 2.365 178.547 176.094 0.147 0.000 1.051 232 V CA 2.098 64.498 62.300 0.166 0.000 1.036 232 V CB -1.055 30.890 31.823 0.204 0.000 0.654 232 V HN 0.750 nan 8.190 nan 0.000 0.451 233 Y N 0.477 120.823 120.300 0.077 0.000 2.128 233 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 233 Y C 2.184 178.120 175.900 0.060 0.000 1.154 233 Y CA 2.030 60.166 58.100 0.059 0.000 1.149 233 Y CB -0.357 38.134 38.460 0.051 0.000 0.976 233 Y HN 0.201 nan 8.280 nan 0.000 0.505 234 L N 0.584 121.765 121.223 -0.071 0.000 2.109 234 L HA 0.012 4.352 4.340 0.001 0.000 0.207 234 L C 2.538 179.346 176.870 -0.103 0.000 1.086 234 L CA 1.870 56.613 54.840 -0.162 0.000 0.760 234 L CB -1.296 40.817 42.059 0.090 0.000 0.910 234 L HN 0.347 nan 8.230 nan 0.000 0.437 235 A N -0.538 122.275 122.820 -0.012 0.000 1.902 235 A HA -0.223 4.098 4.320 0.001 0.000 0.217 235 A C 2.427 179.986 177.584 -0.042 0.000 1.181 235 A CA 1.773 53.812 52.037 0.003 0.000 0.623 235 A CB -0.490 18.535 19.000 0.042 0.000 0.818 235 A HN 0.447 nan 8.150 nan 0.000 0.443 236 R N -0.624 119.835 120.500 -0.068 0.000 2.092 236 R HA -0.095 4.245 4.340 0.001 0.000 0.231 236 R C 2.365 178.591 176.300 -0.123 0.000 1.119 236 R CA 1.532 57.586 56.100 -0.077 0.000 0.970 236 R CB -0.243 30.023 30.300 -0.056 0.000 0.864 236 R HN 0.615 nan 8.270 nan 0.000 0.440 237 K N 0.739 121.002 120.400 -0.229 0.000 2.057 237 K HA -0.144 4.177 4.320 0.001 0.000 0.207 237 K C 1.679 178.195 176.600 -0.139 0.000 1.049 237 K CA 1.363 57.508 56.287 -0.236 0.000 0.931 237 K CB 0.047 32.296 32.500 -0.417 0.000 0.714 237 K HN -0.023 nan 8.250 nan 0.000 0.440 238 I N 0.124 120.626 120.570 -0.113 0.000 2.617 238 I HA 0.024 4.194 4.170 0.001 0.000 0.256 238 I C 1.334 177.419 176.117 -0.054 0.000 1.167 238 I CA 1.331 62.587 61.300 -0.073 0.000 1.469 238 I CB 0.023 38.002 38.000 -0.036 0.000 1.098 238 I HN 0.527 nan 8.210 nan 0.000 0.436 239 G N 0.316 109.088 108.800 -0.047 0.000 2.130 239 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 239 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 239 G C 0.543 175.435 174.900 -0.014 0.000 0.999 239 G CA 0.250 45.331 45.100 -0.031 0.000 0.686 239 G HN 0.445 nan 8.290 nan 0.000 0.515 240 T N -0.006 114.546 114.554 -0.004 0.000 2.895 240 T HA 0.542 4.893 4.350 0.001 0.000 0.283 240 T C 1.346 176.047 174.700 0.003 0.000 1.014 240 T CA 0.058 62.164 62.100 0.011 0.000 1.037 240 T CB 0.732 69.623 68.868 0.038 0.000 1.006 240 T HN 0.433 nan 8.240 nan 0.000 0.468 241 N N 3.012 121.709 118.700 -0.004 0.000 2.270 241 N HA 0.090 4.831 4.740 0.001 0.000 0.198 241 N C -0.101 175.393 175.510 -0.027 0.000 1.117 241 N CA -0.387 52.656 53.050 -0.012 0.000 0.845 241 N CB 0.080 38.559 38.487 -0.015 0.000 0.980 241 N HN 0.762 nan 8.380 nan 0.000 0.486 242 K N -0.901 119.474 120.400 -0.041 0.000 2.477 242 K HA 0.620 4.941 4.320 0.001 0.000 0.255 242 K C -1.612 174.923 176.600 -0.108 0.000 0.952 242 K CA -0.879 55.345 56.287 -0.106 0.000 0.826 242 K CB 2.368 34.748 32.500 -0.199 0.000 1.331 242 K HN -0.193 nan 8.250 nan 0.000 0.437 243 V N 2.153 121.976 119.914 -0.151 0.000 2.638 243 V HA 0.339 4.459 4.120 0.001 0.000 0.306 243 V C -1.434 174.533 176.094 -0.211 0.000 1.052 243 V CA -0.838 61.421 62.300 -0.068 0.000 0.885 243 V CB 1.357 33.228 31.823 0.081 0.000 0.999 243 V HN 0.679 nan 8.190 nan 0.000 0.424 244 Y N 4.315 124.606 120.300 -0.016 0.000 2.299 244 Y HA 0.624 5.175 4.550 0.001 0.000 0.326 244 Y C 0.203 175.989 175.900 -0.190 0.000 1.164 244 Y CA -0.510 57.537 58.100 -0.088 0.000 1.234 244 Y CB 1.176 39.601 38.460 -0.058 0.000 1.219 244 Y HN 0.391 nan 8.280 nan 0.000 0.497 245 L N 4.903 125.982 121.223 -0.241 0.000 2.325 245 L HA 0.560 4.901 4.340 0.001 0.000 0.281 245 L C -0.606 175.949 176.870 -0.526 0.000 1.004 245 L CA -0.866 53.545 54.840 -0.716 0.000 0.823 245 L CB 1.100 42.266 42.059 -1.489 0.000 1.236 245 L HN 0.504 nan 8.230 nan 0.000 0.415 246 K N 2.393 122.668 120.400 -0.208 0.000 2.435 246 K HA 0.891 5.211 4.320 0.001 0.000 0.251 246 K C -0.268 176.492 176.600 0.265 0.000 0.954 246 K CA -0.753 55.548 56.287 0.023 0.000 0.820 246 K CB 2.701 35.213 32.500 0.020 0.000 1.292 246 K HN 0.742 nan 8.250 nan 0.000 0.436 247 G N -0.458 108.457 108.800 0.192 0.000 2.484 247 G HA2 0.002 3.963 3.960 0.001 0.000 0.685 247 G HA3 0.002 3.963 3.960 0.001 0.000 0.685 247 G C 0.571 175.518 174.900 0.079 0.000 1.294 247 G CA -0.298 44.882 45.100 0.134 0.000 0.879 247 G HN 0.578 nan 8.290 nan 0.000 0.646 248 G N -0.235 108.559 108.800 -0.011 0.000 2.462 248 G HA2 -0.043 3.918 3.960 0.001 0.000 0.220 248 G HA3 -0.043 3.918 3.960 0.001 0.000 0.220 248 G C 1.801 176.618 174.900 -0.139 0.000 1.121 248 G CA 1.880 46.952 45.100 -0.048 0.000 0.758 248 G HN 0.580 nan 8.290 nan 0.000 0.559 249 M N -0.048 119.366 119.600 -0.310 0.000 2.296 249 M HA 0.149 4.629 4.480 0.001 0.000 0.265 249 M C 1.801 177.765 176.300 -0.559 0.000 1.064 249 M CA 0.502 55.431 55.300 -0.619 0.000 1.109 249 M CB -0.933 31.009 32.600 -1.097 0.000 1.396 249 M HN 0.303 nan 8.290 nan 0.000 0.430 250 F N -0.316 119.562 119.950 -0.120 0.000 2.802 250 F HA -0.012 4.515 4.527 0.001 0.000 0.300 250 F C 1.932 177.701 175.800 -0.052 0.000 1.168 250 F CA 0.187 58.155 58.000 -0.053 0.000 1.433 250 F CB -0.182 38.695 39.000 -0.204 0.000 1.115 250 F HN 0.043 nan 8.300 nan 0.000 0.582 251 R N -0.266 120.271 120.500 0.062 0.000 2.299 251 R HA 0.055 4.395 4.340 0.001 0.000 0.197 251 R C 0.835 177.178 176.300 0.071 0.000 0.971 251 R CA 0.166 56.300 56.100 0.055 0.000 1.030 251 R CB -0.459 29.853 30.300 0.020 0.000 0.932 251 R HN 0.057 nan 8.270 nan 0.000 0.477 252 S N 1.732 117.477 115.700 0.075 0.000 2.416 252 S HA 0.125 4.595 4.470 0.001 0.000 0.287 252 S C 0.969 175.699 174.600 0.217 0.000 1.139 252 S CA -0.641 57.628 58.200 0.116 0.000 1.058 252 S CB 0.377 63.635 63.200 0.098 0.000 0.967 252 S HN 0.126 nan 8.310 nan 0.000 0.495 253 N N 5.177 123.979 118.700 0.170 0.000 2.104 253 N HA -0.100 4.640 4.740 0.001 0.000 0.190 253 N C 1.542 177.143 175.510 0.151 0.000 1.024 253 N CA 1.552 54.709 53.050 0.179 0.000 0.853 253 N CB -0.277 38.271 38.487 0.103 0.000 1.008 253 N HN 0.679 nan 8.380 nan 0.000 0.424 254 I N -0.120 120.522 120.570 0.121 0.000 2.252 254 I HA -0.265 3.906 4.170 0.001 0.000 0.245 254 I C 2.281 178.502 176.117 0.174 0.000 1.102 254 I CA 0.821 62.142 61.300 0.035 0.000 1.385 254 I CB -0.318 37.727 38.000 0.075 0.000 1.064 254 I HN 0.051 nan 8.210 nan 0.000 0.414 255 Y N 1.129 121.555 120.300 0.210 0.000 2.145 255 Y HA -0.357 4.194 4.550 0.001 0.000 0.286 255 Y C 2.814 178.941 175.900 0.379 0.000 1.145 255 Y CA 2.161 60.437 58.100 0.294 0.000 1.148 255 Y CB -0.581 37.967 38.460 0.147 0.000 0.981 255 Y HN 0.187 nan 8.280 nan 0.000 0.507 256 H N -0.503 118.820 119.070 0.421 0.000 2.352 256 H HA -0.209 4.348 4.556 0.001 0.000 0.299 256 H C 2.219 177.701 175.328 0.256 0.000 1.097 256 H CA 1.538 57.842 56.048 0.426 0.000 1.311 256 H CB 0.087 30.064 29.762 0.360 0.000 1.377 256 H HN 0.208 nan 8.280 nan 0.000 0.504 257 K N 0.742 121.166 120.400 0.040 0.000 2.026 257 K HA -0.134 4.186 4.320 0.001 0.000 0.208 257 K C 2.124 178.696 176.600 -0.046 0.000 1.048 257 K CA 1.671 57.869 56.287 -0.149 0.000 0.929 257 K CB -0.752 31.592 32.500 -0.261 0.000 0.713 257 K HN 0.301 nan 8.250 nan 0.000 0.439 258 F N -0.907 119.074 119.950 0.051 0.000 2.171 258 F HA -0.107 4.421 4.527 0.001 0.000 0.300 258 F C 2.012 177.827 175.800 0.026 0.000 1.090 258 F CA 0.789 58.797 58.000 0.013 0.000 1.293 258 F CB -0.251 38.723 39.000 -0.043 0.000 1.013 258 F HN 0.027 nan 8.300 nan 0.000 0.486 259 F N 1.112 121.124 119.950 0.103 0.000 2.113 259 F HA -0.253 4.275 4.527 0.001 0.000 0.297 259 F C 2.848 178.744 175.800 0.161 0.000 1.103 259 F CA 1.949 60.005 58.000 0.093 0.000 1.248 259 F CB -0.569 38.547 39.000 0.194 0.000 0.999 259 F HN -0.040 nan 8.300 nan 0.000 0.475 260 T N -1.160 113.624 114.554 0.383 0.000 2.821 260 T HA -0.182 4.168 4.350 0.001 0.000 0.267 260 T C 2.072 176.852 174.700 0.132 0.000 1.046 260 T CA 1.453 63.682 62.100 0.215 0.000 1.139 260 T CB -0.946 67.936 68.868 0.022 0.000 0.871 260 T HN 0.328 nan 8.240 nan 0.000 0.454 261 L N -0.807 120.484 121.223 0.113 0.000 2.046 261 L HA -0.014 4.326 4.340 0.001 0.000 0.208 261 L C 2.639 179.564 176.870 0.091 0.000 1.077 261 L CA 1.760 56.651 54.840 0.084 0.000 0.747 261 L CB -0.652 41.468 42.059 0.101 0.000 0.896 261 L HN 0.242 nan 8.230 nan 0.000 0.432 262 Y N 0.575 120.877 120.300 0.005 0.000 2.163 262 Y HA -0.229 4.322 4.550 0.001 0.000 0.288 262 Y C 2.381 178.256 175.900 -0.043 0.000 1.136 262 Y CA 1.461 59.530 58.100 -0.051 0.000 1.147 262 Y CB -0.137 38.230 38.460 -0.154 0.000 0.987 262 Y HN -0.024 nan 8.280 nan 0.000 0.509 263 L N -0.053 121.289 121.223 0.198 0.000 2.012 263 L HA -0.255 4.086 4.340 0.001 0.000 0.210 263 L C 2.343 179.228 176.870 0.026 0.000 1.073 263 L CA 1.976 56.900 54.840 0.140 0.000 0.748 263 L CB -0.619 41.560 42.059 0.201 0.000 0.891 263 L HN 0.280 nan 8.230 nan 0.000 0.431 264 E N 0.321 120.533 120.200 0.021 0.000 2.110 264 E HA -0.267 4.083 4.350 0.001 0.000 0.193 264 E C 2.103 178.671 176.600 -0.053 0.000 0.988 264 E CA 1.451 57.843 56.400 -0.013 0.000 0.804 264 E CB -0.082 29.615 29.700 -0.005 0.000 0.745 264 E HN 0.473 nan 8.360 nan 0.000 0.458 265 K N 0.834 121.176 120.400 -0.096 0.000 2.283 265 K HA -0.106 4.214 4.320 0.001 0.000 0.202 265 K C 1.124 177.629 176.600 -0.159 0.000 1.048 265 K CA 1.083 57.290 56.287 -0.133 0.000 0.948 265 K CB 0.269 32.662 32.500 -0.179 0.000 0.742 265 K HN -0.076 nan 8.250 nan 0.000 0.458 266 E N 0.420 120.514 120.200 -0.176 0.000 2.444 266 E HA 0.078 4.428 4.350 0.001 0.000 0.191 266 E C 0.546 177.108 176.600 -0.063 0.000 1.041 266 E CA 0.488 56.804 56.400 -0.140 0.000 0.883 266 E CB 0.778 30.378 29.700 -0.166 0.000 1.024 266 E HN 0.601 nan 8.360 nan 0.000 0.470 267 G N 1.553 110.322 108.800 -0.051 0.000 2.147 267 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 267 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 267 G C 0.202 175.093 174.900 -0.016 0.000 1.005 267 G CA 0.015 45.097 45.100 -0.030 0.000 0.713 267 G HN 0.190 nan 8.290 nan 0.000 0.515 268 I N 0.693 121.260 120.570 -0.004 0.000 2.441 268 I HA 0.503 4.673 4.170 0.001 0.000 0.295 268 I C 0.800 176.921 176.117 0.008 0.000 0.994 268 I CA -1.622 59.684 61.300 0.010 0.000 1.144 268 I CB 1.554 39.580 38.000 0.044 0.000 1.314 268 I HN -0.017 nan 8.210 nan 0.000 0.445 269 I N 4.462 125.022 120.570 -0.017 0.000 2.396 269 I HA 0.190 4.361 4.170 0.001 0.000 0.292 269 I C 0.665 176.749 176.117 -0.055 0.000 0.999 269 I CA -0.193 61.086 61.300 -0.035 0.000 1.310 269 I CB 1.503 39.468 38.000 -0.059 0.000 1.404 269 I HN 0.652 nan 8.210 nan 0.000 0.496 270 S N 3.826 119.506 115.700 -0.033 0.000 2.608 270 S HA 0.587 5.058 4.470 0.001 0.000 0.291 270 S C -0.902 173.634 174.600 -0.107 0.000 1.146 270 S CA -0.696 57.476 58.200 -0.047 0.000 1.043 270 S CB 2.240 65.476 63.200 0.060 0.000 1.037 270 S HN 0.607 nan 8.310 nan 0.000 0.520 271 D N 1.066 121.354 120.400 -0.187 0.000 2.891 271 D HA 0.275 4.916 4.640 0.001 0.000 0.224 271 D C 0.530 176.767 176.300 -0.105 0.000 1.321 271 D CA -0.580 53.323 54.000 -0.162 0.000 0.929 271 D CB 1.259 41.869 40.800 -0.316 0.000 1.551 271 D HN 0.515 nan 8.370 nan 0.000 0.574 272 L N 2.410 123.589 121.223 -0.072 0.000 2.217 272 L HA 0.225 4.565 4.340 0.001 0.000 0.211 272 L C 1.453 178.324 176.870 0.001 0.000 1.107 272 L CA 0.972 55.742 54.840 -0.117 0.000 0.783 272 L CB -0.723 41.261 42.059 -0.124 0.000 0.919 272 L HN 0.739 nan 8.230 nan 0.000 0.442 273 G N 0.298 109.147 108.800 0.082 0.000 2.814 273 G HA2 -0.264 3.696 3.960 0.001 0.000 0.677 273 G HA3 -0.264 3.696 3.960 0.001 0.000 0.677 273 G C 0.096 175.010 174.900 0.023 0.000 1.429 273 G CA -0.085 45.089 45.100 0.122 0.000 0.868 273 G HN 0.258 nan 8.290 nan 0.000 0.553 274 K N -0.188 120.211 120.400 -0.002 0.000 2.360 274 K HA 0.144 4.465 4.320 0.001 0.000 0.196 274 K C 1.017 177.584 176.600 -0.055 0.000 1.049 274 K CA 0.257 56.527 56.287 -0.028 0.000 1.049 274 K CB 0.720 33.203 32.500 -0.028 0.000 0.881 274 K HN 0.425 nan 8.250 nan 0.000 0.542 275 R N 1.670 122.120 120.500 -0.083 0.000 2.393 275 R HA 0.188 4.529 4.340 0.001 0.000 0.315 275 R C -0.274 175.973 176.300 -0.088 0.000 0.952 275 R CA -0.362 55.677 56.100 -0.101 0.000 0.842 275 R CB 1.808 32.015 30.300 -0.154 0.000 1.163 275 R HN 0.047 nan 8.270 nan 0.000 0.450 276 S N 2.460 118.127 115.700 -0.056 0.000 2.600 276 S HA 0.199 4.669 4.470 0.001 0.000 0.265 276 S C -1.793 172.787 174.600 -0.033 0.000 1.325 276 S CA -1.065 57.115 58.200 -0.034 0.000 1.002 276 S CB 1.188 64.384 63.200 -0.007 0.000 0.921 276 S HN 0.285 nan 8.310 nan 0.000 0.554 277 P HA -0.138 nan 4.420 nan 0.000 0.217 277 P C 1.696 178.999 177.300 0.006 0.000 1.150 277 P CA 1.269 64.362 63.100 -0.012 0.000 0.832 277 P CB -0.057 31.635 31.700 -0.014 0.000 0.787 278 E N -0.193 120.019 120.200 0.019 0.000 2.110 278 E HA -0.184 4.166 4.350 0.001 0.000 0.193 278 E C 1.902 178.529 176.600 0.045 0.000 0.988 278 E CA 1.240 57.666 56.400 0.044 0.000 0.804 278 E CB -1.321 28.420 29.700 0.068 0.000 0.745 278 E HN 0.207 nan 8.360 nan 0.000 0.458 279 I N 2.136 122.717 120.570 0.019 0.000 2.761 279 I HA 0.029 4.199 4.170 0.001 0.000 0.261 279 I C 2.205 178.277 176.117 -0.076 0.000 1.198 279 I CA 1.065 62.341 61.300 -0.040 0.000 1.482 279 I CB -0.411 37.547 38.000 -0.070 0.000 1.100 279 I HN 0.154 nan 8.210 nan 0.000 0.445 280 G N 0.006 108.788 108.800 -0.030 0.000 2.422 280 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 280 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 280 G C 1.729 176.708 174.900 0.132 0.000 1.146 280 G CA 0.652 45.769 45.100 0.029 0.000 0.769 280 G HN 0.527 nan 8.290 nan 0.000 0.547 281 A N 0.066 122.929 122.820 0.071 0.000 1.969 281 A HA 0.168 4.488 4.320 0.001 0.000 0.218 281 A C 2.559 180.176 177.584 0.055 0.000 1.169 281 A CA 1.550 53.626 52.037 0.066 0.000 0.635 281 A CB -0.401 18.628 19.000 0.048 0.000 0.810 281 A HN 0.228 nan 8.150 nan 0.000 0.445 282 V N 0.278 120.195 119.914 0.005 0.000 2.358 282 V HA -0.254 3.867 4.120 0.001 0.000 0.246 282 V C 2.401 178.428 176.094 -0.112 0.000 1.047 282 V CA 1.972 64.237 62.300 -0.058 0.000 1.035 282 V CB -0.654 31.030 31.823 -0.231 0.000 0.658 282 V HN 0.577 nan 8.190 nan 0.000 0.452 283 I N -0.509 119.985 120.570 -0.127 0.000 2.226 283 I HA -0.254 3.916 4.170 0.001 0.000 0.245 283 I C 2.397 178.639 176.117 0.208 0.000 1.100 283 I CA 1.392 62.665 61.300 -0.045 0.000 1.374 283 I CB -0.361 37.618 38.000 -0.035 0.000 1.057 283 I HN 0.307 nan 8.210 nan 0.000 0.413 284 L N 1.108 122.483 121.223 0.253 0.000 2.083 284 L HA -0.133 4.207 4.340 0.001 0.000 0.209 284 L C 2.540 179.457 176.870 0.078 0.000 1.083 284 L CA 2.046 56.934 54.840 0.080 0.000 0.752 284 L CB -0.717 41.271 42.059 -0.119 0.000 0.899 284 L HN 0.182 nan 8.230 nan 0.000 0.433 285 A N -1.561 121.329 122.820 0.116 0.000 1.898 285 A HA -0.238 4.082 4.320 0.001 0.000 0.216 285 A C 2.246 179.954 177.584 0.207 0.000 1.181 285 A CA 1.707 53.826 52.037 0.137 0.000 0.620 285 A CB -1.101 17.990 19.000 0.151 0.000 0.819 285 A HN 0.564 nan 8.150 nan 0.000 0.442 286 Y N 0.181 120.496 120.300 0.025 0.000 2.128 286 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 286 Y C 2.586 178.501 175.900 0.025 0.000 1.154 286 Y CA 1.756 59.868 58.100 0.021 0.000 1.149 286 Y CB -0.091 38.377 38.460 0.012 0.000 0.976 286 Y HN 0.269 nan 8.280 nan 0.000 0.505 287 K N -0.272 120.252 120.400 0.207 0.000 2.057 287 K HA -0.248 4.072 4.320 0.001 0.000 0.207 287 K C 1.911 178.548 176.600 0.062 0.000 1.049 287 K CA 1.690 58.049 56.287 0.120 0.000 0.931 287 K CB -0.170 32.399 32.500 0.116 0.000 0.714 287 K HN 0.154 nan 8.250 nan 0.000 0.440 288 E N 0.825 121.056 120.200 0.052 0.000 2.051 288 E HA -0.151 4.199 4.350 0.001 0.000 0.192 288 E C 1.643 178.252 176.600 0.016 0.000 0.991 288 E CA 1.507 57.921 56.400 0.025 0.000 0.799 288 E CB 0.118 29.832 29.700 0.022 0.000 0.748 288 E HN 0.206 nan 8.360 nan 0.000 0.449 289 V N -3.493 116.428 119.914 0.012 0.000 3.647 289 V HA 0.458 4.579 4.120 0.001 0.000 0.279 289 V C 1.251 177.322 176.094 -0.038 0.000 1.314 289 V CA 0.505 62.795 62.300 -0.016 0.000 1.125 289 V CB -0.120 31.686 31.823 -0.027 0.000 0.907 289 V HN 0.340 nan 8.190 nan 0.000 0.434 290 G N -0.301 108.481 108.800 -0.030 0.000 2.142 290 G HA2 -0.216 3.745 3.960 0.001 0.000 0.225 290 G HA3 -0.216 3.745 3.960 0.001 0.000 0.225 290 G C -0.001 174.843 174.900 -0.093 0.000 1.015 290 G CA -0.097 44.979 45.100 -0.039 0.000 0.716 290 G HN 0.690 nan 8.290 nan 0.000 0.508 291 c N 0.455 118.943 118.600 -0.187 0.000 2.365 291 c HA 0.554 5.124 4.570 0.001 0.000 0.351 291 c C 0.664 174.671 174.090 -0.140 0.000 1.240 291 c CA -0.715 55.387 56.329 -0.378 0.000 2.062 291 c CB 1.271 43.136 42.510 -1.076 0.000 2.387 291 c HN 0.564 nan 8.230 nan 0.000 0.537 292 D N 1.661 122.035 120.400 -0.043 0.000 2.342 292 D HA 0.123 4.764 4.640 0.001 0.000 0.260 292 D C 0.890 177.357 176.300 0.277 0.000 1.278 292 D CA -0.173 53.889 54.000 0.103 0.000 0.910 292 D CB 0.410 41.245 40.800 0.058 0.000 1.079 292 D HN 0.347 nan 8.370 nan 0.000 0.496 293 I N 4.200 124.939 120.570 0.283 0.000 2.335 293 I HA -0.294 3.876 4.170 0.001 0.000 0.251 293 I C 2.360 178.514 176.117 0.063 0.000 1.129 293 I CA 1.300 62.707 61.300 0.179 0.000 1.402 293 I CB -0.438 37.602 38.000 0.067 0.000 1.069 293 I HN 0.572 nan 8.210 nan 0.000 0.424 294 K N 0.880 121.319 120.400 0.064 0.000 2.360 294 K HA -0.163 4.157 4.320 0.001 0.000 0.201 294 K C 1.748 178.376 176.600 0.045 0.000 1.046 294 K CA 1.196 57.502 56.287 0.032 0.000 0.945 294 K CB -0.414 32.103 32.500 0.029 0.000 0.750 294 K HN 0.261 nan 8.250 nan 0.000 0.464 295 K N 0.912 121.367 120.400 0.092 0.000 2.442 295 K HA 0.022 4.342 4.320 0.001 0.000 0.198 295 K C 1.686 178.343 176.600 0.094 0.000 1.042 295 K CA 0.598 56.947 56.287 0.104 0.000 0.958 295 K CB -0.085 32.504 32.500 0.147 0.000 0.766 295 K HN 0.178 nan 8.250 nan 0.000 0.474 296 L N 1.040 122.284 121.223 0.035 0.000 2.478 296 L HA -0.011 4.330 4.340 0.001 0.000 0.223 296 L C 0.630 177.495 176.870 -0.007 0.000 1.140 296 L CA -0.024 54.795 54.840 -0.036 0.000 0.842 296 L CB -0.111 41.803 42.059 -0.241 0.000 0.953 296 L HN 0.102 nan 8.230 nan 0.000 0.452 297 I N 0.106 120.676 120.570 -0.001 0.000 2.710 297 I HA -0.029 4.142 4.170 0.001 0.000 0.286 297 I C 0.602 176.731 176.117 0.021 0.000 1.181 297 I CA 0.991 62.291 61.300 0.000 0.000 1.430 297 I CB 0.608 38.608 38.000 0.001 0.000 1.367 297 I HN 0.007 nan 8.210 nan 0.000 0.577 298 S N 4.973 120.682 115.700 0.015 0.000 2.550 298 S HA 0.667 5.137 4.470 0.001 0.000 0.270 298 S C -1.399 173.206 174.600 0.008 0.000 1.145 298 S CA -0.687 57.526 58.200 0.022 0.000 0.852 298 S CB 1.984 65.207 63.200 0.039 0.000 1.119 298 S HN 0.793 nan 8.310 nan 0.000 0.465 299 D N 0.000 120.405 120.400 0.009 0.000 6.856 299 D HA 0.000 4.640 4.640 0.001 0.000 0.175 299 D CA 0.000 54.001 54.000 0.002 0.000 0.868 299 D CB 0.000 40.801 40.800 0.002 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683