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 3a6g_1_F DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YFDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.016 0.000 0.988 3 K CA 0.000 56.292 56.287 0.008 0.000 0.838 3 K CB 0.000 32.505 32.500 0.008 0.000 1.064 4 S N 0.368 116.093 115.700 0.041 0.000 2.592 4 S HA 0.272 4.743 4.470 0.001 0.000 0.271 4 S C 1.163 175.777 174.600 0.022 0.000 1.326 4 S CA 0.006 58.249 58.200 0.071 0.000 1.024 4 S CB 1.202 64.491 63.200 0.148 0.000 0.921 4 S HN 0.421 nan 8.310 nan 0.000 0.527 5 V N 1.874 121.745 119.914 -0.071 0.000 3.649 5 V HA 0.455 4.575 4.120 0.001 0.000 0.275 5 V C -0.024 175.932 176.094 -0.231 0.000 1.281 5 V CA -0.051 62.138 62.300 -0.185 0.000 1.143 5 V CB -1.159 30.483 31.823 -0.303 0.000 0.892 5 V HN 0.629 nan 8.190 nan 0.000 0.441 6 F N 0.426 120.397 119.950 0.035 0.000 2.424 6 F HA 0.482 5.010 4.527 0.001 0.000 0.356 6 F C 1.500 177.332 175.800 0.053 0.000 1.110 6 F CA -0.245 57.780 58.000 0.041 0.000 1.161 6 F CB 1.458 40.476 39.000 0.030 0.000 1.115 6 F HN -0.197 nan 8.300 nan 0.000 0.507 7 V N 3.502 123.556 119.914 0.233 0.000 2.324 7 V HA -0.295 3.825 4.120 0.001 0.000 0.250 7 V C 2.349 178.510 176.094 0.112 0.000 1.060 7 V CA 2.403 64.805 62.300 0.170 0.000 1.042 7 V CB -1.165 30.732 31.823 0.123 0.000 0.650 7 V HN 1.047 nan 8.190 nan 0.000 0.450 8 G N -0.660 108.215 108.800 0.126 0.000 2.470 8 G HA2 -0.203 3.757 3.960 0.001 0.000 0.220 8 G HA3 -0.203 3.757 3.960 0.001 0.000 0.220 8 G C 1.266 176.205 174.900 0.065 0.000 1.121 8 G CA 0.621 45.760 45.100 0.065 0.000 0.766 8 G HN 0.627 nan 8.290 nan 0.000 0.553 9 E N -0.456 119.811 120.200 0.112 0.000 2.463 9 E HA 0.264 4.615 4.350 0.001 0.000 0.193 9 E C 0.151 176.803 176.600 0.086 0.000 1.041 9 E CA -0.294 56.160 56.400 0.091 0.000 0.879 9 E CB 0.330 30.103 29.700 0.122 0.000 0.997 9 E HN 0.339 nan 8.360 nan 0.000 0.478 10 L N 0.777 122.055 121.223 0.092 0.000 2.334 10 L HA 0.337 4.677 4.340 0.001 0.000 0.270 10 L C 0.761 177.677 176.870 0.077 0.000 1.018 10 L CA -0.966 53.925 54.840 0.085 0.000 0.811 10 L CB 1.555 43.688 42.059 0.124 0.000 1.271 10 L HN -0.035 nan 8.230 nan 0.000 0.443 11 T N -3.343 111.244 114.554 0.055 0.000 2.849 11 T HA 0.066 4.417 4.350 0.001 0.000 0.284 11 T C 1.186 175.947 174.700 0.102 0.000 1.004 11 T CA -0.669 61.462 62.100 0.052 0.000 1.021 11 T CB 0.927 69.769 68.868 -0.043 0.000 1.013 11 T HN 0.814 nan 8.240 nan 0.000 0.527 12 W N 1.148 122.459 121.300 0.019 0.000 2.392 12 W HA -0.027 4.633 4.660 0.001 0.000 0.279 12 W C 0.953 177.518 176.519 0.075 0.000 1.225 12 W CA 0.488 57.852 57.345 0.032 0.000 1.233 12 W CB -0.762 28.693 29.460 -0.009 0.000 1.122 12 W HN 0.488 nan 8.180 nan 0.000 0.561 13 K N 1.457 121.472 120.400 -0.642 0.000 2.057 13 K HA -0.124 4.196 4.320 0.001 0.000 0.206 13 K C 1.826 178.281 176.600 -0.243 0.000 1.050 13 K CA 1.827 57.703 56.287 -0.685 0.000 0.935 13 K CB -0.581 31.478 32.500 -0.735 0.000 0.715 13 K HN 0.400 nan 8.250 nan 0.000 0.439 14 E N -0.286 119.838 120.200 -0.127 0.000 2.072 14 E HA -0.188 4.163 4.350 0.001 0.000 0.191 14 E C 2.007 178.619 176.600 0.021 0.000 0.985 14 E CA 0.929 57.302 56.400 -0.045 0.000 0.801 14 E CB -0.288 29.404 29.700 -0.012 0.000 0.750 14 E HN 0.318 nan 8.360 nan 0.000 0.452 15 Y N 2.082 122.366 120.300 -0.027 0.000 2.200 15 Y HA -0.218 4.333 4.550 0.001 0.000 0.290 15 Y C 2.448 178.351 175.900 0.006 0.000 1.137 15 Y CA 1.619 59.721 58.100 0.004 0.000 1.163 15 Y CB 0.159 38.636 38.460 0.029 0.000 0.988 15 Y HN -0.075 nan 8.280 nan 0.000 0.518 16 E N 0.899 121.155 120.200 0.094 0.000 2.085 16 E HA -0.242 4.109 4.350 0.001 0.000 0.194 16 E C 2.227 178.780 176.600 -0.079 0.000 0.994 16 E CA 1.338 57.758 56.400 0.034 0.000 0.801 16 E CB -0.356 29.445 29.700 0.168 0.000 0.743 16 E HN 0.586 nan 8.360 nan 0.000 0.453 17 A N 1.598 124.366 122.820 -0.087 0.000 1.902 17 A HA -0.149 4.171 4.320 0.001 0.000 0.217 17 A C 2.208 179.724 177.584 -0.113 0.000 1.181 17 A CA 1.282 53.265 52.037 -0.089 0.000 0.623 17 A CB -0.373 18.575 19.000 -0.086 0.000 0.818 17 A HN 0.098 nan 8.150 nan 0.000 0.443 18 R N -0.379 120.032 120.500 -0.150 0.000 2.081 18 R HA -0.071 4.269 4.340 0.001 0.000 0.235 18 R C 2.113 178.287 176.300 -0.211 0.000 1.131 18 R CA 1.475 57.474 56.100 -0.168 0.000 0.960 18 R CB -1.265 28.930 30.300 -0.176 0.000 0.856 18 R HN 0.444 nan 8.270 nan 0.000 0.436 19 V N 0.985 120.711 119.914 -0.312 0.000 2.379 19 V HA -0.117 4.003 4.120 0.001 0.000 0.245 19 V C 2.435 178.446 176.094 -0.139 0.000 1.044 19 V CA 1.674 63.812 62.300 -0.271 0.000 1.036 19 V CB -0.805 30.798 31.823 -0.367 0.000 0.664 19 V HN 0.288 nan 8.190 nan 0.000 0.453 20 A N 0.009 122.767 122.820 -0.104 0.000 2.067 20 A HA 0.007 4.328 4.320 0.001 0.000 0.219 20 A C 2.312 179.865 177.584 -0.053 0.000 1.158 20 A CA 1.575 53.581 52.037 -0.051 0.000 0.661 20 A CB -0.542 18.441 19.000 -0.027 0.000 0.801 20 A HN 0.554 nan 8.150 nan 0.000 0.452 21 A N -1.004 121.773 122.820 -0.072 0.000 2.067 21 A HA 0.404 4.725 4.320 0.001 0.000 0.219 21 A C 1.567 179.118 177.584 -0.055 0.000 1.158 21 A CA 1.395 53.396 52.037 -0.060 0.000 0.661 21 A CB -1.086 17.873 19.000 -0.068 0.000 0.801 21 A HN 2.143 nan 8.150 nan 0.000 0.452 22 G N -1.464 107.296 108.800 -0.067 0.000 2.712 22 G HA2 0.123 4.083 3.960 0.001 0.000 0.686 22 G HA3 0.123 4.083 3.960 0.001 0.000 0.686 22 G C -0.217 174.641 174.900 -0.071 0.000 1.321 22 G CA -0.131 44.932 45.100 -0.061 0.000 0.813 22 G HN 0.732 nan 8.290 nan 0.000 0.599 23 D N -2.548 117.808 120.400 -0.074 0.000 3.059 23 D HA -0.220 4.421 4.640 0.001 0.000 0.220 23 D C 0.951 177.178 176.300 -0.123 0.000 1.169 23 D CA 1.590 55.544 54.000 -0.076 0.000 0.902 23 D CB -1.698 39.079 40.800 -0.038 0.000 1.116 23 D HN 1.320 nan 8.370 nan 0.000 0.417 24 C N 1.539 120.749 119.300 -0.150 0.000 2.627 24 C HA 0.325 4.786 4.460 0.001 0.000 0.404 24 C C 0.730 175.575 174.990 -0.242 0.000 1.340 24 C CA -0.409 58.506 59.018 -0.173 0.000 1.758 24 C CB -0.190 27.443 27.740 -0.178 0.000 2.501 24 C HN 0.121 nan 8.230 nan 0.000 0.588 25 V N 8.890 128.656 119.914 -0.246 0.000 2.383 25 V HA 0.341 4.462 4.120 0.001 0.000 0.275 25 V C 0.274 176.245 176.094 -0.205 0.000 1.036 25 V CA -0.124 61.968 62.300 -0.347 0.000 0.889 25 V CB 1.056 32.667 31.823 -0.354 0.000 0.985 25 V HN 0.728 nan 8.190 nan 0.000 0.459 26 L N 6.130 127.246 121.223 -0.178 0.000 2.322 26 L HA 0.645 4.986 4.340 0.001 0.000 0.279 26 L C -0.188 176.667 176.870 -0.025 0.000 1.036 26 L CA -0.340 54.474 54.840 -0.042 0.000 0.807 26 L CB 1.594 43.681 42.059 0.048 0.000 1.226 26 L HN 0.496 nan 8.230 nan 0.000 0.433 27 M N 4.543 124.152 119.600 0.016 0.000 2.321 27 M HA 0.439 4.920 4.480 0.001 0.000 0.315 27 M C -1.296 175.051 176.300 0.079 0.000 1.052 27 M CA -0.643 54.681 55.300 0.039 0.000 0.936 27 M CB 2.645 35.253 32.600 0.014 0.000 1.639 27 M HN 0.290 nan 8.290 nan 0.000 0.433 28 L N 5.756 127.037 121.223 0.097 0.000 2.342 28 L HA 0.653 4.993 4.340 0.001 0.000 0.276 28 L C -2.738 174.203 176.870 0.117 0.000 0.997 28 L CA -1.525 53.382 54.840 0.111 0.000 0.838 28 L CB 1.526 43.652 42.059 0.112 0.000 1.224 28 L HN 0.308 nan 8.230 nan 0.000 0.416 29 P HA 0.238 nan 4.420 nan 0.000 0.280 29 P C -1.455 175.920 177.300 0.124 0.000 1.244 29 P CA -0.178 63.004 63.100 0.136 0.000 0.784 29 P CB 1.462 33.250 31.700 0.146 0.000 0.913 30 V N 3.849 123.842 119.914 0.132 0.000 2.443 30 V HA 0.775 4.896 4.120 0.001 0.000 0.293 30 V C 0.074 176.255 176.094 0.146 0.000 1.021 30 V CA 0.012 62.389 62.300 0.129 0.000 0.848 30 V CB 1.015 32.917 31.823 0.132 0.000 0.998 30 V HN 0.711 nan 8.190 nan 0.000 0.424 31 G N 4.632 113.499 108.800 0.111 0.000 3.286 31 G HA2 0.985 4.945 3.960 0.001 0.000 0.166 31 G HA3 0.985 4.945 3.960 0.001 0.000 0.166 31 G C -0.356 174.555 174.900 0.018 0.000 1.155 31 G CA -0.176 44.985 45.100 0.102 0.000 0.871 31 G HN 1.699 nan 8.290 nan 0.000 0.637 32 A N -1.864 120.900 122.820 -0.094 0.000 2.567 32 A HA 0.556 4.876 4.320 0.001 0.000 0.291 32 A C -2.232 175.231 177.584 -0.202 0.000 1.048 32 A CA -0.471 51.424 52.037 -0.236 0.000 0.661 32 A CB 1.213 19.805 19.000 -0.680 0.000 1.288 32 A HN 1.447 nan 8.150 nan 0.000 0.424 33 L N 1.176 122.277 121.223 -0.203 0.000 2.301 33 L HA 0.761 5.102 4.340 0.001 0.000 0.278 33 L C -0.160 176.681 176.870 -0.049 0.000 1.022 33 L CA 0.312 55.065 54.840 -0.145 0.000 0.854 33 L CB 0.620 42.566 42.059 -0.187 0.000 1.226 33 L HN 0.776 nan 8.230 nan 0.000 0.429 34 E N 2.549 122.771 120.200 0.037 0.000 2.343 34 E HA 0.335 4.685 4.350 0.001 0.000 0.278 34 E C -1.290 175.422 176.600 0.186 0.000 0.910 34 E CA -0.855 55.593 56.400 0.080 0.000 0.757 34 E CB 1.552 31.287 29.700 0.059 0.000 1.218 34 E HN 0.644 nan 8.360 nan 0.000 0.435 35 Q N 2.050 121.881 119.800 0.053 0.000 2.315 35 Q HA 0.059 4.399 4.340 0.001 0.000 0.289 35 Q C -0.987 175.012 176.000 -0.001 0.000 1.044 35 Q CA 0.889 56.706 55.803 0.023 0.000 0.920 35 Q CB 0.356 29.011 28.738 -0.138 0.000 1.214 35 Q HN 0.499 nan 8.270 nan 0.000 0.392 36 H N 1.907 120.947 119.070 -0.049 0.000 2.624 36 H HA 0.490 5.046 4.556 0.001 0.000 0.233 36 H C 0.222 175.452 175.328 -0.164 0.000 1.376 36 H CA 0.443 56.396 56.048 -0.158 0.000 1.137 36 H CB 0.633 30.282 29.762 -0.187 0.000 1.867 36 H HN 1.115 nan 8.280 nan 0.000 0.547 37 G N -0.393 108.415 108.800 0.012 0.000 2.741 37 G HA2 -0.289 3.671 3.960 0.001 0.000 0.222 37 G HA3 -0.289 3.671 3.960 0.001 0.000 0.222 37 G C 0.429 175.490 174.900 0.270 0.000 1.364 37 G CA -0.030 45.153 45.100 0.139 0.000 0.866 37 G HN 0.668 nan 8.290 nan 0.000 0.555 38 H N 0.209 119.398 119.070 0.198 0.000 2.535 38 H HA 0.009 4.565 4.556 0.001 0.000 0.273 38 H C 2.059 177.479 175.328 0.153 0.000 0.983 38 H CA 0.956 57.099 56.048 0.157 0.000 1.238 38 H CB 0.166 30.025 29.762 0.162 0.000 1.412 38 H HN 0.665 nan 8.280 nan 0.000 0.562 39 H N -0.823 118.349 119.070 0.169 0.000 2.622 39 H HA 0.257 4.814 4.556 0.001 0.000 0.269 39 H C 0.424 175.797 175.328 0.075 0.000 0.977 39 H CA -0.037 56.074 56.048 0.104 0.000 1.179 39 H CB 0.464 30.272 29.762 0.077 0.000 1.458 39 H HN 0.172 nan 8.280 nan 0.000 0.531 40 M N 1.095 120.458 119.600 -0.396 0.000 2.658 40 M HA 0.331 4.811 4.480 0.001 0.000 0.295 40 M C -0.038 176.182 176.300 -0.133 0.000 1.248 40 M CA -1.050 54.086 55.300 -0.273 0.000 0.843 40 M CB 3.102 35.473 32.600 -0.382 0.000 1.749 40 M HN 0.195 nan 8.290 nan 0.000 0.464 41 C N -0.328 118.899 119.300 -0.122 0.000 2.553 41 C HA 0.392 4.853 4.460 0.001 0.000 0.345 41 C C 1.334 176.259 174.990 -0.108 0.000 1.369 41 C CA -0.592 58.367 59.018 -0.098 0.000 2.447 41 C CB -0.038 27.633 27.740 -0.116 0.000 2.358 41 C HN 1.007 nan 8.230 nan 0.000 0.676 42 M N 1.911 121.472 119.600 -0.065 0.000 2.502 42 M HA 0.044 4.525 4.480 0.001 0.000 0.243 42 M C 1.175 177.423 176.300 -0.086 0.000 1.130 42 M CA 0.392 55.685 55.300 -0.011 0.000 1.055 42 M CB -0.491 32.123 32.600 0.024 0.000 1.457 42 M HN 0.925 nan 8.290 nan 0.000 0.488 43 N N 0.070 118.672 118.700 -0.162 0.000 2.268 43 N HA 0.022 4.762 4.740 0.001 0.000 0.204 43 N C 0.934 176.323 175.510 -0.202 0.000 1.124 43 N CA 0.007 52.950 53.050 -0.178 0.000 0.838 43 N CB -0.693 37.680 38.487 -0.190 0.000 0.994 43 N HN 0.030 nan 8.380 nan 0.000 0.489 44 V N 1.029 120.758 119.914 -0.308 0.000 2.278 44 V HA -0.295 3.825 4.120 0.001 0.000 0.251 44 V C 1.425 177.464 176.094 -0.092 0.000 1.062 44 V CA 2.285 64.400 62.300 -0.307 0.000 1.038 44 V CB -0.503 30.916 31.823 -0.673 0.000 0.646 44 V HN 0.303 nan 8.190 nan 0.000 0.447 45 D N -0.687 119.712 120.400 -0.002 0.000 2.309 45 D HA -0.086 4.554 4.640 0.001 0.000 0.212 45 D C 1.844 178.225 176.300 0.135 0.000 0.968 45 D CA 0.868 54.976 54.000 0.179 0.000 0.882 45 D CB 0.039 40.989 40.800 0.250 0.000 0.918 45 D HN 0.397 nan 8.370 nan 0.000 0.503 46 V N 0.039 119.971 119.914 0.029 0.000 2.581 46 V HA -0.018 4.103 4.120 0.001 0.000 0.240 46 V C 2.508 178.616 176.094 0.023 0.000 1.054 46 V CA 0.338 62.648 62.300 0.018 0.000 1.076 46 V CB -0.110 31.674 31.823 -0.064 0.000 0.748 46 V HN 0.130 nan 8.190 nan 0.000 0.474 47 L N -0.241 120.955 121.223 -0.045 0.000 2.012 47 L HA -0.208 4.132 4.340 0.001 0.000 0.210 47 L C 2.448 179.360 176.870 0.071 0.000 1.073 47 L CA 1.741 56.547 54.840 -0.056 0.000 0.748 47 L CB -0.534 41.380 42.059 -0.243 0.000 0.891 47 L HN 0.313 nan 8.230 nan 0.000 0.431 48 L N -0.221 121.039 121.223 0.062 0.000 1.994 48 L HA -0.132 4.209 4.340 0.001 0.000 0.208 48 L C -0.114 176.765 176.870 0.016 0.000 1.071 48 L CA 1.319 56.156 54.840 -0.006 0.000 0.745 48 L CB -2.088 39.914 42.059 -0.096 0.000 0.892 48 L HN 0.250 nan 8.230 nan 0.000 0.431 49 P HA -0.107 nan 4.420 nan 0.000 0.221 49 P C 1.452 178.858 177.300 0.177 0.000 1.150 49 P CA 1.367 64.654 63.100 0.312 0.000 0.800 49 P CB -0.082 31.842 31.700 0.374 0.000 0.787 50 T N 0.192 114.841 114.554 0.159 0.000 2.777 50 T HA -0.032 4.318 4.350 0.001 0.000 0.266 50 T C 2.088 176.898 174.700 0.183 0.000 1.040 50 T CA 1.630 63.842 62.100 0.186 0.000 1.141 50 T CB -0.712 68.264 68.868 0.180 0.000 0.868 50 T HN 0.073 nan 8.240 nan 0.000 0.444 51 A N 0.957 123.864 122.820 0.144 0.000 1.898 51 A HA -0.026 4.295 4.320 0.001 0.000 0.216 51 A C 2.566 180.159 177.584 0.015 0.000 1.181 51 A CA 1.227 53.324 52.037 0.100 0.000 0.620 51 A CB -0.975 18.071 19.000 0.076 0.000 0.819 51 A HN 0.344 nan 8.150 nan 0.000 0.442 52 V N -0.994 118.909 119.914 -0.019 0.000 2.343 52 V HA -0.299 3.822 4.120 0.001 0.000 0.247 52 V C 2.696 178.775 176.094 -0.025 0.000 1.051 52 V CA 1.900 64.169 62.300 -0.051 0.000 1.036 52 V CB -1.087 30.703 31.823 -0.054 0.000 0.654 52 V HN 0.805 nan 8.190 nan 0.000 0.451 53 C N 0.190 119.500 119.300 0.015 0.000 2.413 53 C HA -0.199 4.262 4.460 0.001 0.000 0.276 53 C C 2.877 177.816 174.990 -0.084 0.000 1.248 53 C CA 1.860 60.871 59.018 -0.011 0.000 1.742 53 C CB -0.961 26.799 27.740 0.033 0.000 2.017 53 C HN 0.636 nan 8.230 nan 0.000 0.481 54 K N 0.057 120.405 120.400 -0.087 0.000 2.009 54 K HA -0.187 4.133 4.320 0.001 0.000 0.210 54 K C 2.399 178.919 176.600 -0.134 0.000 1.049 54 K CA 1.722 57.894 56.287 -0.191 0.000 0.929 54 K CB -0.303 32.171 32.500 -0.044 0.000 0.714 54 K HN 0.528 nan 8.250 nan 0.000 0.440 55 R N 0.041 120.494 120.500 -0.079 0.000 2.096 55 R HA -0.081 4.260 4.340 0.001 0.000 0.235 55 R C 2.317 178.572 176.300 -0.076 0.000 1.127 55 R CA 1.310 57.365 56.100 -0.073 0.000 0.968 55 R CB -0.244 30.015 30.300 -0.068 0.000 0.861 55 R HN 0.071 nan 8.270 nan 0.000 0.440 56 V N 0.931 120.799 119.914 -0.077 0.000 2.358 56 V HA -0.215 3.905 4.120 0.001 0.000 0.246 56 V C 2.416 178.467 176.094 -0.072 0.000 1.047 56 V CA 1.927 64.185 62.300 -0.070 0.000 1.035 56 V CB -0.663 31.118 31.823 -0.069 0.000 0.658 56 V HN 0.405 nan 8.190 nan 0.000 0.452 57 A N -0.208 122.554 122.820 -0.096 0.000 1.940 57 A HA -0.264 4.057 4.320 0.001 0.000 0.219 57 A C 2.137 179.661 177.584 -0.100 0.000 1.176 57 A CA 1.982 53.953 52.037 -0.111 0.000 0.631 57 A CB -0.476 18.419 19.000 -0.173 0.000 0.814 57 A HN 0.652 nan 8.150 nan 0.000 0.446 58 E N -0.666 119.473 120.200 -0.101 0.000 2.150 58 E HA -0.149 4.201 4.350 0.001 0.000 0.193 58 E C 2.214 178.780 176.600 -0.057 0.000 0.985 58 E CA 0.969 57.322 56.400 -0.079 0.000 0.814 58 E CB -0.118 29.539 29.700 -0.072 0.000 0.752 58 E HN 0.573 nan 8.360 nan 0.000 0.466 59 R N 0.435 120.903 120.500 -0.053 0.000 2.173 59 R HA 0.074 4.415 4.340 0.001 0.000 0.208 59 R C 2.312 178.593 176.300 -0.032 0.000 1.035 59 R CA 0.866 56.943 56.100 -0.039 0.000 1.004 59 R CB 0.000 30.279 30.300 -0.036 0.000 0.917 59 R HN 0.296 nan 8.270 nan 0.000 0.462 60 I N -4.032 116.517 120.570 -0.035 0.000 4.082 60 I HA 0.440 4.610 4.170 0.001 0.000 0.337 60 I C 0.540 176.637 176.117 -0.034 0.000 1.352 60 I CA 0.175 61.460 61.300 -0.025 0.000 1.097 60 I CB 0.977 38.969 38.000 -0.012 0.000 1.048 60 I HN 0.119 nan 8.210 nan 0.000 0.393 61 G N 2.048 110.820 108.800 -0.047 0.000 2.248 61 G HA2 -0.072 3.888 3.960 0.001 0.000 0.263 61 G HA3 -0.072 3.888 3.960 0.001 0.000 0.263 61 G C 0.098 174.959 174.900 -0.066 0.000 1.082 61 G CA 0.089 45.157 45.100 -0.053 0.000 0.863 61 G HN 0.926 nan 8.290 nan 0.000 0.495 62 A N -0.818 121.957 122.820 -0.076 0.000 2.282 62 A HA 0.971 5.292 4.320 0.001 0.000 0.324 62 A C 0.142 177.673 177.584 -0.089 0.000 1.119 62 A CA -0.739 51.246 52.037 -0.087 0.000 0.880 62 A CB 1.152 20.100 19.000 -0.086 0.000 1.294 62 A HN 0.854 nan 8.150 nan 0.000 0.493 63 L N 0.102 121.283 121.223 -0.070 0.000 2.342 63 L HA 0.586 4.927 4.340 0.001 0.000 0.271 63 L C -1.075 175.774 176.870 -0.036 0.000 1.008 63 L CA -1.001 53.813 54.840 -0.042 0.000 0.818 63 L CB 2.025 44.110 42.059 0.043 0.000 1.296 63 L HN 0.395 nan 8.230 nan 0.000 0.427 64 V N 2.981 122.854 119.914 -0.068 0.000 2.384 64 V HA 0.405 4.525 4.120 0.001 0.000 0.287 64 V C 0.352 176.538 176.094 0.154 0.000 1.020 64 V CA -0.593 61.699 62.300 -0.014 0.000 0.850 64 V CB 1.576 33.274 31.823 -0.209 0.000 0.987 64 V HN 0.636 nan 8.190 nan 0.000 0.436 65 M N 5.006 124.699 119.600 0.155 0.000 2.247 65 M HA 0.409 4.889 4.480 0.001 0.000 0.326 65 M C -2.385 174.022 176.300 0.177 0.000 1.134 65 M CA -2.200 53.196 55.300 0.162 0.000 1.136 65 M CB 0.371 33.051 32.600 0.133 0.000 1.454 65 M HN 0.271 nan 8.290 nan 0.000 0.467 66 P HA 0.078 nan 4.420 nan 0.000 0.264 66 P C 0.015 177.372 177.300 0.094 0.000 1.193 66 P CA 0.140 63.298 63.100 0.097 0.000 0.763 66 P CB 0.256 31.989 31.700 0.056 0.000 0.810 67 G N 3.201 112.053 108.800 0.086 0.000 2.527 67 G HA2 0.318 4.279 3.960 0.001 0.000 0.248 67 G HA3 0.318 4.279 3.960 0.001 0.000 0.248 67 G C -0.487 174.449 174.900 0.061 0.000 1.231 67 G CA -0.665 44.484 45.100 0.082 0.000 0.838 67 G HN 0.430 nan 8.290 nan 0.000 0.570 68 L N 2.017 123.284 121.223 0.073 0.000 2.315 68 L HA 0.123 4.463 4.340 0.001 0.000 0.283 68 L C 1.328 178.218 176.870 0.034 0.000 1.089 68 L CA -0.601 54.286 54.840 0.077 0.000 0.833 68 L CB 1.361 43.480 42.059 0.099 0.000 1.170 68 L HN 0.559 nan 8.230 nan 0.000 0.442 69 Q N 2.547 122.341 119.800 -0.009 0.000 2.311 69 Q HA -0.002 4.338 4.340 0.001 0.000 0.203 69 Q C -0.490 175.258 176.000 -0.419 0.000 0.954 69 Q CA 1.107 56.771 55.803 -0.232 0.000 0.885 69 Q CB 0.003 28.529 28.738 -0.353 0.000 0.963 69 Q HN 0.505 nan 8.270 nan 0.000 0.471 70 Y N -0.460 119.837 120.300 -0.005 0.000 2.364 70 Y HA 0.618 5.168 4.550 0.001 0.000 0.340 70 Y C 0.787 176.686 175.900 -0.002 0.000 0.975 70 Y CA -0.751 57.336 58.100 -0.021 0.000 1.089 70 Y CB 1.862 40.309 38.460 -0.022 0.000 1.192 70 Y HN -0.103 nan 8.280 nan 0.000 0.454 71 G N 0.701 109.559 108.800 0.097 0.000 3.016 71 G HA2 0.296 4.257 3.960 0.001 0.000 0.270 71 G HA3 0.296 4.257 3.960 0.001 0.000 0.270 71 G C -1.835 173.164 174.900 0.165 0.000 1.352 71 G CA -0.722 44.465 45.100 0.145 0.000 1.060 71 G HN 0.494 nan 8.290 nan 0.000 0.538 72 Y N 0.711 121.105 120.300 0.157 0.000 2.357 72 Y HA 0.346 4.897 4.550 0.001 0.000 0.340 72 Y C 1.118 177.117 175.900 0.164 0.000 1.260 72 Y CA -0.120 58.005 58.100 0.042 0.000 1.425 72 Y CB 0.559 38.999 38.460 -0.033 0.000 1.326 72 Y HN 0.367 nan 8.280 nan 0.000 0.580 73 K N 2.567 122.330 120.400 -1.062 0.000 2.530 73 K HA 0.022 4.343 4.320 0.001 0.000 0.280 73 K C -0.106 176.413 176.600 -0.135 0.000 1.004 73 K CA 0.433 56.369 56.287 -0.584 0.000 1.071 73 K CB 0.007 32.052 32.500 -0.758 0.000 0.876 73 K HN 0.567 nan 8.250 nan 0.000 0.487 74 S N 3.397 119.122 115.700 0.041 0.000 2.533 74 S HA 0.026 4.497 4.470 0.001 0.000 0.282 74 S C -0.023 174.633 174.600 0.094 0.000 1.304 74 S CA -0.668 57.600 58.200 0.114 0.000 1.063 74 S CB 0.577 63.814 63.200 0.061 0.000 0.881 74 S HN 0.330 nan 8.310 nan 0.000 0.493 75 Q N 2.009 121.861 119.800 0.088 0.000 2.245 75 Q HA 0.227 4.568 4.340 0.001 0.000 0.256 75 Q C 1.110 177.108 176.000 -0.002 0.000 0.942 75 Q CA -0.420 55.444 55.803 0.101 0.000 0.896 75 Q CB 1.185 30.007 28.738 0.138 0.000 1.272 75 Q HN 0.829 nan 8.270 nan 0.000 0.442 76 Q N 2.530 122.314 119.800 -0.026 0.000 2.062 76 Q HA -0.220 4.120 4.340 0.001 0.000 0.209 76 Q C 0.728 176.550 176.000 -0.297 0.000 0.996 76 Q CA 2.055 57.803 55.803 -0.091 0.000 0.859 76 Q CB 0.227 28.876 28.738 -0.147 0.000 0.920 76 Q HN 0.452 nan 8.270 nan 0.000 0.415 77 K N -0.491 119.603 120.400 -0.510 0.000 2.504 77 K HA -0.033 4.287 4.320 0.001 0.000 0.195 77 K C 1.806 178.217 176.600 -0.315 0.000 1.036 77 K CA 1.063 56.909 56.287 -0.736 0.000 0.984 77 K CB 0.278 32.357 32.500 -0.702 0.000 0.788 77 K HN 0.318 nan 8.250 nan 0.000 0.488 78 S N -1.874 113.708 115.700 -0.197 0.000 2.741 78 S HA 0.096 4.566 4.470 0.001 0.000 0.245 78 S C 1.597 176.062 174.600 -0.225 0.000 1.083 78 S CA 0.073 58.174 58.200 -0.164 0.000 0.873 78 S CB 0.790 63.951 63.200 -0.065 0.000 0.814 78 S HN 0.208 nan 8.310 nan 0.000 0.476 79 G N -0.409 108.206 108.800 -0.308 0.000 3.528 79 G HA2 0.521 4.481 3.960 0.001 0.000 0.266 79 G HA3 0.521 4.481 3.960 0.001 0.000 0.266 79 G C 0.934 175.478 174.900 -0.594 0.000 1.004 79 G CA 0.016 44.666 45.100 -0.750 0.000 0.853 79 G HN 1.292 nan 8.290 nan 0.000 0.501 80 G N -0.762 107.911 108.800 -0.212 0.000 2.317 80 G HA2 0.319 4.280 3.960 0.001 0.000 0.227 80 G HA3 0.319 4.280 3.960 0.001 0.000 0.227 80 G C 0.904 175.948 174.900 0.241 0.000 1.042 80 G CA 0.761 45.854 45.100 -0.012 0.000 0.623 80 G HN 2.254 nan 8.290 nan 0.000 0.509 81 G N -0.921 107.973 108.800 0.156 0.000 2.465 81 G HA2 0.292 4.253 3.960 0.001 0.000 0.681 81 G HA3 0.292 4.253 3.960 0.001 0.000 0.681 81 G C -0.391 174.704 174.900 0.325 0.000 1.340 81 G CA 0.363 45.675 45.100 0.354 0.000 0.884 81 G HN 1.093 nan 8.290 nan 0.000 0.650 82 N N 0.020 118.900 118.700 0.299 0.000 2.362 82 N HA 0.090 4.830 4.740 0.001 0.000 0.211 82 N C 1.628 177.268 175.510 0.217 0.000 1.170 82 N CA 0.741 53.904 53.050 0.189 0.000 0.828 82 N CB -0.004 38.541 38.487 0.096 0.000 1.034 82 N HN 0.671 nan 8.380 nan 0.000 0.475 83 H N -2.134 117.032 119.070 0.160 0.000 2.575 83 H HA 0.119 4.676 4.556 0.001 0.000 0.267 83 H C -0.230 175.117 175.328 0.033 0.000 0.966 83 H CA -0.361 55.722 56.048 0.059 0.000 1.165 83 H CB -0.441 29.311 29.762 -0.016 0.000 1.433 83 H HN 0.019 nan 8.280 nan 0.000 0.544 84 F N 3.058 122.773 119.950 -0.391 0.000 2.418 84 F HA 0.332 4.859 4.527 0.001 0.000 0.341 84 F C -1.650 174.100 175.800 -0.084 0.000 1.120 84 F CA -2.027 55.821 58.000 -0.254 0.000 1.232 84 F CB 0.479 39.345 39.000 -0.223 0.000 1.175 84 F HN 0.030 nan 8.300 nan 0.000 0.569 85 P HA 0.330 nan 4.420 nan 0.000 0.274 85 P C 0.584 177.952 177.300 0.114 0.000 1.246 85 P CA 0.448 63.603 63.100 0.092 0.000 0.795 85 P CB 0.994 32.733 31.700 0.065 0.000 1.006 86 G N 0.116 108.964 108.800 0.079 0.000 2.900 86 G HA2 -0.258 3.703 3.960 0.001 0.000 0.223 86 G HA3 -0.258 3.703 3.960 0.001 0.000 0.223 86 G C 0.328 175.269 174.900 0.068 0.000 1.293 86 G CA 0.363 45.505 45.100 0.071 0.000 0.792 86 G HN 0.669 nan 8.290 nan 0.000 0.527 87 T N 2.801 117.401 114.554 0.076 0.000 2.831 87 T HA 0.451 4.802 4.350 0.001 0.000 0.291 87 T C 0.088 174.824 174.700 0.060 0.000 0.981 87 T CA 1.380 63.513 62.100 0.055 0.000 1.174 87 T CB 0.687 69.586 68.868 0.053 0.000 0.929 87 T HN 0.497 nan 8.240 nan 0.000 0.532 88 T N 4.091 118.690 114.554 0.074 0.000 2.892 88 T HA 0.430 4.780 4.350 0.001 0.000 0.311 88 T C -0.205 174.570 174.700 0.125 0.000 1.033 88 T CA -0.718 61.450 62.100 0.113 0.000 0.991 88 T CB 0.890 69.886 68.868 0.213 0.000 0.981 88 T HN 0.473 nan 8.240 nan 0.000 0.457 89 S N 2.996 118.714 115.700 0.030 0.000 2.578 89 S HA 0.693 5.164 4.470 0.001 0.000 0.301 89 S C -0.058 174.507 174.600 -0.059 0.000 1.091 89 S CA -0.953 57.235 58.200 -0.021 0.000 1.032 89 S CB 1.110 64.239 63.200 -0.118 0.000 1.064 89 S HN 0.484 nan 8.310 nan 0.000 0.508 90 L N 1.367 122.559 121.223 -0.052 0.000 2.375 90 L HA 0.489 4.830 4.340 0.001 0.000 0.268 90 L C -0.062 176.751 176.870 -0.094 0.000 1.058 90 L CA -1.054 53.749 54.840 -0.062 0.000 0.803 90 L CB 0.601 42.653 42.059 -0.012 0.000 1.212 90 L HN 0.483 nan 8.230 nan 0.000 0.451 91 D N 0.642 121.000 120.400 -0.070 0.000 2.344 91 D HA 0.110 4.751 4.640 0.001 0.000 0.244 91 D C 0.982 177.238 176.300 -0.073 0.000 1.134 91 D CA 0.285 54.257 54.000 -0.047 0.000 0.930 91 D CB 1.677 42.456 40.800 -0.035 0.000 1.175 91 D HN 0.690 nan 8.370 nan 0.000 0.437 92 G N 1.041 109.747 108.800 -0.157 0.000 2.469 92 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 92 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 92 G C 1.397 176.185 174.900 -0.187 0.000 1.150 92 G CA 1.210 45.905 45.100 -0.675 0.000 0.763 92 G HN 0.541 nan 8.290 nan 0.000 0.561 93 A N 0.136 122.930 122.820 -0.043 0.000 1.972 93 A HA -0.002 4.319 4.320 0.001 0.000 0.219 93 A C 2.533 180.119 177.584 0.004 0.000 1.169 93 A CA 2.420 54.466 52.037 0.015 0.000 0.635 93 A CB -0.787 18.222 19.000 0.015 0.000 0.810 93 A HN 0.321 nan 8.150 nan 0.000 0.446 94 T N -0.005 114.538 114.554 -0.018 0.000 2.737 94 T HA -0.107 4.243 4.350 0.001 0.000 0.265 94 T C 1.838 176.543 174.700 0.008 0.000 1.038 94 T CA 1.435 63.528 62.100 -0.012 0.000 1.144 94 T CB -0.346 68.505 68.868 -0.028 0.000 0.866 94 T HN 0.323 nan 8.240 nan 0.000 0.434 95 L N 1.940 123.167 121.223 0.007 0.000 2.027 95 L HA -0.082 4.258 4.340 0.001 0.000 0.206 95 L C 2.744 179.660 176.870 0.076 0.000 1.074 95 L CA 2.352 57.223 54.840 0.052 0.000 0.745 95 L CB -1.436 40.661 42.059 0.063 0.000 0.898 95 L HN 0.447 nan 8.230 nan 0.000 0.433 96 T N -3.446 111.163 114.554 0.092 0.000 2.746 96 T HA -0.109 4.242 4.350 0.001 0.000 0.267 96 T C 1.989 176.719 174.700 0.050 0.000 1.039 96 T CA 1.063 63.222 62.100 0.100 0.000 1.142 96 T CB -1.567 67.377 68.868 0.128 0.000 0.866 96 T HN 0.395 nan 8.240 nan 0.000 0.444 97 G N 0.941 109.762 108.800 0.035 0.000 2.432 97 G HA2 -0.135 3.826 3.960 0.001 0.000 0.219 97 G HA3 -0.135 3.826 3.960 0.001 0.000 0.219 97 G C 1.700 176.608 174.900 0.014 0.000 1.135 97 G CA 1.301 46.410 45.100 0.017 0.000 0.767 97 G HN 0.546 nan 8.290 nan 0.000 0.550 98 T N 0.755 115.324 114.554 0.025 0.000 2.737 98 T HA -0.087 4.263 4.350 0.001 0.000 0.265 98 T C 2.560 177.277 174.700 0.028 0.000 1.038 98 T CA 1.162 63.279 62.100 0.028 0.000 1.144 98 T CB -0.237 68.657 68.868 0.044 0.000 0.866 98 T HN 0.058 nan 8.240 nan 0.000 0.434 99 V N 1.556 121.493 119.914 0.038 0.000 2.343 99 V HA -0.213 3.907 4.120 0.001 0.000 0.247 99 V C 2.655 178.748 176.094 -0.002 0.000 1.051 99 V CA 1.816 64.136 62.300 0.033 0.000 1.036 99 V CB -0.679 31.174 31.823 0.049 0.000 0.654 99 V HN 0.496 nan 8.190 nan 0.000 0.451 100 Q N -0.215 119.578 119.800 -0.011 0.000 2.061 100 Q HA -0.268 4.072 4.340 0.001 0.000 0.204 100 Q C 1.974 177.939 176.000 -0.057 0.000 0.984 100 Q CA 2.189 57.966 55.803 -0.044 0.000 0.846 100 Q CB -0.139 28.579 28.738 -0.033 0.000 0.902 100 Q HN 0.626 nan 8.270 nan 0.000 0.421 101 D N 0.356 120.735 120.400 -0.034 0.000 2.117 101 D HA -0.152 4.488 4.640 0.001 0.000 0.197 101 D C 1.890 178.162 176.300 -0.046 0.000 0.987 101 D CA 0.824 54.802 54.000 -0.037 0.000 0.829 101 D CB -0.117 40.673 40.800 -0.017 0.000 0.961 101 D HN 0.296 nan 8.370 nan 0.000 0.460 102 I N 0.903 121.457 120.570 -0.028 0.000 2.179 102 I HA -0.186 3.984 4.170 0.001 0.000 0.242 102 I C 2.520 178.606 176.117 -0.051 0.000 1.088 102 I CA 0.755 62.044 61.300 -0.018 0.000 1.357 102 I CB -0.900 37.114 38.000 0.023 0.000 1.051 102 I HN 0.042 nan 8.210 nan 0.000 0.409 103 I N 0.244 120.762 120.570 -0.086 0.000 2.226 103 I HA -0.298 3.873 4.170 0.001 0.000 0.245 103 I C 2.820 178.774 176.117 -0.272 0.000 1.100 103 I CA 1.097 62.274 61.300 -0.204 0.000 1.374 103 I CB -0.419 37.401 38.000 -0.302 0.000 1.057 103 I HN 0.214 nan 8.210 nan 0.000 0.413 104 R N 0.941 121.322 120.500 -0.199 0.000 2.091 104 R HA -0.193 4.148 4.340 0.001 0.000 0.238 104 R C 2.163 178.372 176.300 -0.151 0.000 1.136 104 R CA 1.526 57.525 56.100 -0.168 0.000 0.959 104 R CB -0.049 30.184 30.300 -0.112 0.000 0.856 104 R HN 0.319 nan 8.270 nan 0.000 0.437 105 E N 0.636 120.737 120.200 -0.165 0.000 2.072 105 E HA -0.158 4.192 4.350 0.001 0.000 0.191 105 E C 2.152 178.419 176.600 -0.556 0.000 0.985 105 E CA 0.936 57.170 56.400 -0.277 0.000 0.801 105 E CB -0.127 29.449 29.700 -0.208 0.000 0.750 105 E HN 0.420 nan 8.360 nan 0.000 0.452 106 L N 0.516 121.556 121.223 -0.305 0.000 2.083 106 L HA -0.150 4.190 4.340 0.001 0.000 0.209 106 L C 2.562 179.492 176.870 0.100 0.000 1.083 106 L CA 1.060 55.841 54.840 -0.098 0.000 0.752 106 L CB -0.547 41.645 42.059 0.221 0.000 0.899 106 L HN 0.060 nan 8.230 nan 0.000 0.433 107 A N 0.147 123.038 122.820 0.118 0.000 1.930 107 A HA -0.234 4.086 4.320 0.001 0.000 0.217 107 A C 2.444 180.092 177.584 0.107 0.000 1.175 107 A CA 1.625 53.787 52.037 0.208 0.000 0.627 107 A CB -0.551 18.470 19.000 0.036 0.000 0.815 107 A HN 0.354 nan 8.150 nan 0.000 0.443 108 R N -0.842 119.660 120.500 0.004 0.000 2.096 108 R HA -0.177 4.164 4.340 0.001 0.000 0.235 108 R C 1.872 178.270 176.300 0.164 0.000 1.127 108 R CA 1.820 57.947 56.100 0.046 0.000 0.968 108 R CB -0.485 29.818 30.300 0.004 0.000 0.861 108 R HN 0.796 nan 8.270 nan 0.000 0.440 109 H N -1.898 117.260 119.070 0.146 0.000 2.457 109 H HA 0.016 4.572 4.556 0.001 0.000 0.294 109 H C 1.157 176.562 175.328 0.128 0.000 1.064 109 H CA 0.435 56.591 56.048 0.180 0.000 1.330 109 H CB 0.312 30.257 29.762 0.304 0.000 1.395 109 H HN 0.614 nan 8.280 nan 0.000 0.541 110 G N -0.139 108.798 108.800 0.228 0.000 2.192 110 G HA2 -0.191 3.769 3.960 0.001 0.000 0.193 110 G HA3 -0.191 3.769 3.960 0.001 0.000 0.193 110 G C 0.319 175.270 174.900 0.085 0.000 0.999 110 G CA -0.104 45.076 45.100 0.134 0.000 0.659 110 G HN 0.613 nan 8.290 nan 0.000 0.503 111 A N -0.038 122.855 122.820 0.121 0.000 2.386 111 A HA 0.774 5.094 4.320 0.001 0.000 0.248 111 A C 1.197 178.688 177.584 -0.154 0.000 1.082 111 A CA 0.297 52.331 52.037 -0.005 0.000 0.789 111 A CB 0.377 19.421 19.000 0.073 0.000 1.025 111 A HN 0.310 nan 8.150 nan 0.000 0.490 112 R N 0.190 120.415 120.500 -0.459 0.000 2.519 112 R HA 0.147 4.487 4.340 0.001 0.000 0.375 112 R C -0.672 175.022 176.300 -1.010 0.000 0.926 112 R CA 0.141 55.735 56.100 -0.842 0.000 1.166 112 R CB 0.527 30.647 30.300 -0.301 0.000 1.626 112 R HN 0.779 nan 8.270 nan 0.000 0.529 113 R N 0.821 120.828 120.500 -0.822 0.000 2.483 113 R HA 0.477 4.818 4.340 0.001 0.000 0.303 113 R C -1.362 174.592 176.300 -0.576 0.000 0.987 113 R CA -0.776 54.880 56.100 -0.739 0.000 0.881 113 R CB 2.184 31.921 30.300 -0.939 0.000 1.177 113 R HN -0.157 nan 8.270 nan 0.000 0.451 114 L N 2.609 123.658 121.223 -0.291 0.000 2.431 114 L HA 0.549 4.889 4.340 0.001 0.000 0.266 114 L C -1.502 175.430 176.870 0.103 0.000 0.978 114 L CA -0.731 54.096 54.840 -0.021 0.000 0.822 114 L CB 2.477 44.684 42.059 0.245 0.000 1.310 114 L HN 0.362 nan 8.230 nan 0.000 0.409 115 V N 6.036 125.999 119.914 0.081 0.000 2.378 115 V HA 0.466 4.586 4.120 0.001 0.000 0.288 115 V C -0.462 175.708 176.094 0.128 0.000 1.016 115 V CA -0.423 61.968 62.300 0.151 0.000 0.840 115 V CB 1.524 33.427 31.823 0.133 0.000 0.994 115 V HN 0.575 nan 8.190 nan 0.000 0.431 116 L N 5.597 126.904 121.223 0.140 0.000 2.257 116 L HA 0.547 4.887 4.340 0.001 0.000 0.290 116 L C -0.027 176.915 176.870 0.121 0.000 1.044 116 L CA 0.202 55.116 54.840 0.124 0.000 0.810 116 L CB 1.313 43.443 42.059 0.117 0.000 1.193 116 L HN 0.626 nan 8.230 nan 0.000 0.425 117 M N 4.207 123.878 119.600 0.119 0.000 2.047 117 M HA 0.337 4.817 4.480 0.001 0.000 0.342 117 M C -0.593 175.780 176.300 0.123 0.000 1.058 117 M CA -0.492 54.882 55.300 0.123 0.000 0.991 117 M CB 0.546 33.231 32.600 0.141 0.000 1.474 117 M HN 0.528 nan 8.290 nan 0.000 0.419 118 N N 2.835 121.588 118.700 0.089 0.000 2.444 118 N HA 0.422 5.162 4.740 0.001 0.000 0.271 118 N C 0.505 176.044 175.510 0.048 0.000 1.069 118 N CA 0.127 53.232 53.050 0.091 0.000 0.965 118 N CB 1.494 40.028 38.487 0.077 0.000 1.092 118 N HN 0.750 nan 8.380 nan 0.000 0.476 119 G N 1.170 110.062 108.800 0.155 0.000 3.192 119 G HA2 -0.030 3.930 3.960 0.001 0.000 0.239 119 G HA3 -0.030 3.930 3.960 0.001 0.000 0.239 119 G C -0.402 174.702 174.900 0.340 0.000 1.084 119 G CA 0.032 45.263 45.100 0.219 0.000 0.784 119 G HN 0.681 nan 8.290 nan 0.000 0.540 120 H N -0.685 118.493 119.070 0.180 0.000 2.762 120 H HA 0.359 4.916 4.556 0.001 0.000 0.310 120 H C 0.641 176.076 175.328 0.179 0.000 1.004 120 H CA -1.376 54.794 56.048 0.203 0.000 1.267 120 H CB 0.691 30.561 29.762 0.180 0.000 1.437 120 H HN 0.003 nan 8.280 nan 0.000 0.498 121 Y N 3.844 124.045 120.300 -0.165 0.000 2.096 121 Y HA -0.311 4.239 4.550 0.001 0.000 0.278 121 Y C 1.530 177.310 175.900 -0.200 0.000 1.192 121 Y CA 2.538 60.524 58.100 -0.191 0.000 1.143 121 Y CB 0.134 38.470 38.460 -0.207 0.000 0.963 121 Y HN 0.728 nan 8.280 nan 0.000 0.505 122 E N 0.020 119.967 120.200 -0.422 0.000 2.331 122 E HA -0.178 4.173 4.350 0.001 0.000 0.199 122 E C 1.694 178.320 176.600 0.042 0.000 1.008 122 E CA 1.098 57.377 56.400 -0.200 0.000 0.843 122 E CB -0.267 29.418 29.700 -0.026 0.000 0.761 122 E HN 0.507 nan 8.360 nan 0.000 0.507 123 N N -0.092 118.646 118.700 0.063 0.000 2.331 123 N HA -0.118 4.622 4.740 0.001 0.000 0.180 123 N C 1.625 177.190 175.510 0.092 0.000 1.019 123 N CA 1.138 54.325 53.050 0.229 0.000 0.881 123 N CB -0.374 38.259 38.487 0.243 0.000 0.972 123 N HN 0.230 nan 8.380 nan 0.000 0.435 124 S N 1.522 117.166 115.700 -0.093 0.000 2.412 124 S HA -0.262 4.208 4.470 0.001 0.000 0.246 124 S C 1.858 176.346 174.600 -0.186 0.000 1.073 124 S CA 1.576 59.684 58.200 -0.153 0.000 1.186 124 S CB -0.459 62.574 63.200 -0.279 0.000 1.084 124 S HN 0.112 nan 8.310 nan 0.000 0.434 125 M N 0.389 119.779 119.600 -0.349 0.000 2.296 125 M HA 0.158 4.638 4.480 0.001 0.000 0.265 125 M C 1.973 177.953 176.300 -0.534 0.000 1.064 125 M CA 0.966 55.977 55.300 -0.482 0.000 1.109 125 M CB -1.605 30.594 32.600 -0.668 0.000 1.396 125 M HN 0.374 nan 8.290 nan 0.000 0.430 126 F N -0.030 119.828 119.950 -0.154 0.000 2.367 126 F HA 0.015 4.542 4.527 0.001 0.000 0.298 126 F C 2.275 178.041 175.800 -0.056 0.000 1.094 126 F CA 0.617 58.548 58.000 -0.115 0.000 1.409 126 F CB -0.853 38.072 39.000 -0.126 0.000 1.064 126 F HN 0.028 nan 8.300 nan 0.000 0.528 127 I N -0.842 119.778 120.570 0.084 0.000 2.252 127 I HA -0.230 3.940 4.170 0.001 0.000 0.245 127 I C 2.290 178.414 176.117 0.012 0.000 1.102 127 I CA 0.763 62.100 61.300 0.062 0.000 1.385 127 I CB -0.505 37.531 38.000 0.059 0.000 1.064 127 I HN -0.099 nan 8.210 nan 0.000 0.414 128 V N 0.891 120.781 119.914 -0.040 0.000 2.287 128 V HA -0.314 3.807 4.120 0.001 0.000 0.248 128 V C 2.539 178.600 176.094 -0.056 0.000 1.053 128 V CA 2.318 64.585 62.300 -0.056 0.000 1.027 128 V CB -0.600 31.163 31.823 -0.101 0.000 0.646 128 V HN 0.444 nan 8.190 nan 0.000 0.447 129 E N 0.713 120.869 120.200 -0.074 0.000 2.106 129 E HA -0.105 4.246 4.350 0.001 0.000 0.192 129 E C 2.179 178.766 176.600 -0.021 0.000 0.984 129 E CA 1.502 57.870 56.400 -0.054 0.000 0.806 129 E CB -0.751 28.915 29.700 -0.056 0.000 0.750 129 E HN 0.479 nan 8.360 nan 0.000 0.458 130 G N 0.711 109.514 108.800 0.004 0.000 2.418 130 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 130 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 130 G C 1.681 176.565 174.900 -0.027 0.000 1.158 130 G CA 1.012 46.114 45.100 0.004 0.000 0.771 130 G HN 0.329 nan 8.290 nan 0.000 0.545 131 I N 0.654 121.211 120.570 -0.022 0.000 2.179 131 I HA -0.143 4.028 4.170 0.001 0.000 0.242 131 I C 2.431 178.513 176.117 -0.058 0.000 1.088 131 I CA 1.616 62.895 61.300 -0.034 0.000 1.357 131 I CB -0.237 37.765 38.000 0.002 0.000 1.051 131 I HN 0.145 nan 8.210 nan 0.000 0.409 132 D N 0.906 121.276 120.400 -0.049 0.000 2.117 132 D HA -0.159 4.482 4.640 0.001 0.000 0.197 132 D C 2.266 178.516 176.300 -0.083 0.000 0.987 132 D CA 1.240 55.204 54.000 -0.060 0.000 0.829 132 D CB -0.002 40.767 40.800 -0.051 0.000 0.961 132 D HN 0.208 nan 8.370 nan 0.000 0.460 133 L N -0.089 121.091 121.223 -0.073 0.000 2.093 133 L HA -0.082 4.258 4.340 0.001 0.000 0.208 133 L C 2.546 179.343 176.870 -0.123 0.000 1.085 133 L CA 1.018 55.809 54.840 -0.082 0.000 0.755 133 L CB -0.525 41.506 42.059 -0.048 0.000 0.904 133 L HN 0.091 nan 8.230 nan 0.000 0.435 134 A N 0.305 123.048 122.820 -0.128 0.000 1.873 134 A HA -0.119 4.202 4.320 0.001 0.000 0.215 134 A C 2.235 179.685 177.584 -0.223 0.000 1.186 134 A CA 1.158 53.090 52.037 -0.177 0.000 0.616 134 A CB -0.626 18.256 19.000 -0.197 0.000 0.823 134 A HN 0.332 nan 8.150 nan 0.000 0.442 135 L N -0.870 120.236 121.223 -0.196 0.000 2.131 135 L HA -0.180 4.160 4.340 0.001 0.000 0.210 135 L C 2.776 179.513 176.870 -0.220 0.000 1.092 135 L CA 1.651 56.383 54.840 -0.179 0.000 0.759 135 L CB -0.521 41.478 42.059 -0.100 0.000 0.903 135 L HN 0.501 nan 8.230 nan 0.000 0.435 136 R N 0.683 121.027 120.500 -0.261 0.000 2.073 136 R HA -0.197 4.143 4.340 0.001 0.000 0.234 136 R C 2.083 177.909 176.300 -0.790 0.000 1.134 136 R CA 1.746 57.585 56.100 -0.436 0.000 0.952 136 R CB -0.110 29.990 30.300 -0.334 0.000 0.850 136 R HN 0.399 nan 8.270 nan 0.000 0.433 137 E N 0.439 120.320 120.200 -0.531 0.000 2.077 137 E HA -0.175 4.176 4.350 0.001 0.000 0.193 137 E C 2.126 178.570 176.600 -0.261 0.000 0.989 137 E CA 1.303 57.457 56.400 -0.411 0.000 0.800 137 E CB -0.070 29.528 29.700 -0.171 0.000 0.746 137 E HN 0.391 nan 8.360 nan 0.000 0.452 138 L N 0.424 121.515 121.223 -0.221 0.000 2.079 138 L HA -0.201 4.140 4.340 0.001 0.000 0.210 138 L C 2.717 179.542 176.870 -0.074 0.000 1.081 138 L CA 1.142 55.908 54.840 -0.123 0.000 0.752 138 L CB -0.431 41.550 42.059 -0.131 0.000 0.896 138 L HN 0.087 nan 8.230 nan 0.000 0.433 139 R N -0.544 119.872 120.500 -0.140 0.000 2.096 139 R HA -0.200 4.140 4.340 0.001 0.000 0.235 139 R C 2.339 178.696 176.300 0.094 0.000 1.127 139 R CA 1.523 57.595 56.100 -0.046 0.000 0.968 139 R CB -0.191 30.056 30.300 -0.088 0.000 0.861 139 R HN 0.210 nan 8.270 nan 0.000 0.440 140 Y N -0.364 119.935 120.300 -0.002 0.000 2.352 140 Y HA 0.057 4.607 4.550 0.001 0.000 0.292 140 Y C 2.070 177.971 175.900 0.002 0.000 1.136 140 Y CA 0.464 58.563 58.100 -0.002 0.000 1.227 140 Y CB -0.611 37.845 38.460 -0.007 0.000 0.991 140 Y HN 0.202 nan 8.280 nan 0.000 0.545 141 A N -0.763 122.139 122.820 0.138 0.000 2.251 141 A HA 0.447 4.768 4.320 0.001 0.000 0.209 141 A C 1.983 179.608 177.584 0.068 0.000 1.187 141 A CA 0.739 52.826 52.037 0.084 0.000 0.823 141 A CB -0.832 18.197 19.000 0.049 0.000 0.846 141 A HN 0.536 nan 8.150 nan 0.000 0.486 142 G N -0.833 108.012 108.800 0.075 0.000 2.132 142 G HA2 -0.196 3.764 3.960 0.001 0.000 0.234 142 G HA3 -0.196 3.764 3.960 0.001 0.000 0.234 142 G C -0.051 174.883 174.900 0.057 0.000 0.989 142 G CA 0.233 45.370 45.100 0.063 0.000 0.676 142 G HN 0.472 nan 8.290 nan 0.000 0.522 143 I N 0.276 120.878 120.570 0.054 0.000 2.355 143 I HA 0.379 4.550 4.170 0.001 0.000 0.288 143 I C 0.842 176.998 176.117 0.065 0.000 0.999 143 I CA -0.427 60.913 61.300 0.067 0.000 1.163 143 I CB 1.703 39.752 38.000 0.080 0.000 1.316 143 I HN 0.103 nan 8.210 nan 0.000 0.454 144 Q N 3.563 123.408 119.800 0.074 0.000 2.118 144 Q HA 0.052 4.393 4.340 0.001 0.000 0.219 144 Q C -0.120 175.935 176.000 0.090 0.000 0.794 144 Q CA -0.026 55.819 55.803 0.071 0.000 1.035 144 Q CB 0.815 29.583 28.738 0.051 0.000 1.177 144 Q HN 0.725 nan 8.270 nan 0.000 0.478 145 D N -0.520 119.947 120.400 0.111 0.000 2.462 145 D HA 0.009 4.649 4.640 0.001 0.000 0.221 145 D C -0.232 176.145 176.300 0.128 0.000 1.173 145 D CA -0.402 53.657 54.000 0.099 0.000 0.831 145 D CB -0.198 40.641 40.800 0.064 0.000 1.001 145 D HN -0.028 nan 8.370 nan 0.000 0.499 146 F N 2.104 122.080 119.950 0.042 0.000 2.424 146 F HA 0.350 4.878 4.527 0.001 0.000 0.356 146 F C 0.225 176.073 175.800 0.081 0.000 1.110 146 F CA -0.716 57.317 58.000 0.054 0.000 1.161 146 F CB 1.018 40.035 39.000 0.028 0.000 1.115 146 F HN -0.277 nan 8.300 nan 0.000 0.507 147 K N 5.499 125.993 120.400 0.156 0.000 2.270 147 K HA 0.705 5.026 4.320 0.001 0.000 0.255 147 K C -1.965 174.858 176.600 0.372 0.000 0.936 147 K CA -0.685 55.767 56.287 0.274 0.000 0.809 147 K CB 1.655 34.303 32.500 0.246 0.000 1.131 147 K HN 0.496 nan 8.250 nan 0.000 0.427 148 V N 3.832 123.955 119.914 0.347 0.000 2.604 148 V HA 0.436 4.557 4.120 0.001 0.000 0.305 148 V C -0.770 175.479 176.094 0.257 0.000 1.043 148 V CA -0.946 61.558 62.300 0.341 0.000 0.888 148 V CB 1.870 33.863 31.823 0.283 0.000 0.995 148 V HN 0.543 nan 8.190 nan 0.000 0.429 149 V N 4.677 124.766 119.914 0.292 0.000 2.495 149 V HA 0.572 4.693 4.120 0.001 0.000 0.298 149 V C -0.477 175.727 176.094 0.183 0.000 1.031 149 V CA -0.604 61.821 62.300 0.207 0.000 0.871 149 V CB 2.058 34.027 31.823 0.244 0.000 0.988 149 V HN 0.643 nan 8.190 nan 0.000 0.432 150 V N 7.818 127.816 119.914 0.140 0.000 2.540 150 V HA 0.867 4.987 4.120 0.001 0.000 0.302 150 V C -0.986 175.190 176.094 0.137 0.000 1.035 150 V CA -0.265 62.110 62.300 0.125 0.000 0.873 150 V CB 1.530 33.406 31.823 0.088 0.000 0.992 150 V HN 0.847 nan 8.190 nan 0.000 0.428 151 L N 3.753 125.068 121.223 0.153 0.000 2.630 151 L HA 0.926 5.267 4.340 0.001 0.000 0.258 151 L C -0.730 176.237 176.870 0.161 0.000 1.072 151 L CA -0.562 54.402 54.840 0.206 0.000 0.885 151 L CB 1.556 43.828 42.059 0.354 0.000 1.502 151 L HN 0.602 nan 8.230 nan 0.000 0.406 152 S N -1.408 114.411 115.700 0.198 0.000 2.571 152 S HA 0.538 5.008 4.470 0.001 0.000 0.284 152 S C 0.301 174.989 174.600 0.146 0.000 1.128 152 S CA -0.382 57.834 58.200 0.027 0.000 0.970 152 S CB 0.806 64.017 63.200 0.019 0.000 1.039 152 S HN 0.795 nan 8.310 nan 0.000 0.485 153 Y N 3.361 123.791 120.300 0.217 0.000 2.384 153 Y HA 0.048 4.599 4.550 0.001 0.000 0.289 153 Y C 1.340 177.354 175.900 0.190 0.000 1.152 153 Y CA 0.761 58.962 58.100 0.169 0.000 1.258 153 Y CB -1.000 37.470 38.460 0.017 0.000 0.979 153 Y HN 0.600 nan 8.280 nan 0.000 0.549 154 F N 1.652 121.582 119.950 -0.033 0.000 2.126 154 F HA -0.193 4.334 4.527 0.000 0.000 0.299 154 F C 1.921 177.656 175.800 -0.108 0.000 1.096 154 F CA 1.865 59.611 58.000 -0.423 0.000 1.255 154 F CB -0.412 38.111 39.000 -0.795 0.000 0.997 154 F HN 0.125 nan 8.300 nan 0.000 0.479 155 D N -0.987 119.583 120.400 0.283 0.000 2.392 155 D HA -0.113 4.528 4.640 0.001 0.000 0.228 155 D C 1.387 177.722 176.300 0.058 0.000 1.003 155 D CA 0.850 54.974 54.000 0.207 0.000 0.917 155 D CB -0.274 40.561 40.800 0.058 0.000 0.890 155 D HN 0.281 nan 8.370 nan 0.000 0.532 156 F N 0.095 120.178 119.950 0.220 0.000 2.727 156 F HA 0.089 4.616 4.527 0.001 0.000 0.302 156 F C 0.885 176.820 175.800 0.225 0.000 1.097 156 F CA -0.051 58.066 58.000 0.196 0.000 1.330 156 F CB 0.646 39.743 39.000 0.161 0.000 1.084 156 F HN -0.307 nan 8.300 nan 0.000 0.578 157 V N 1.024 121.206 119.914 0.445 0.000 2.240 157 V HA 0.435 4.556 4.120 0.001 0.000 0.265 157 V C 0.518 176.872 176.094 0.434 0.000 1.073 157 V CA 0.210 62.781 62.300 0.451 0.000 0.857 157 V CB 0.228 32.424 31.823 0.622 0.000 1.114 157 V HN 0.278 nan 8.190 nan 0.000 0.469 158 K N 2.402 122.951 120.400 0.248 0.000 2.443 158 K HA 0.182 4.502 4.320 0.001 0.000 0.200 158 K C 0.698 177.343 176.600 0.075 0.000 1.278 158 K CA 0.399 56.776 56.287 0.150 0.000 0.925 158 K CB -0.133 32.435 32.500 0.112 0.000 1.225 158 K HN 0.617 nan 8.250 nan 0.000 0.514 159 D N 1.464 121.913 120.400 0.082 0.000 2.662 159 D HA 0.014 4.654 4.640 0.001 0.000 0.237 159 D C -1.686 174.630 176.300 0.027 0.000 1.154 159 D CA -1.211 52.820 54.000 0.051 0.000 0.861 159 D CB 1.311 42.146 40.800 0.058 0.000 1.146 159 D HN 0.127 nan 8.370 nan 0.000 0.518 160 P HA -0.216 nan 4.420 nan 0.000 0.216 160 P C 0.967 178.270 177.300 0.006 0.000 1.150 160 P CA 1.864 64.962 63.100 -0.003 0.000 0.843 160 P CB 0.073 31.776 31.700 0.006 0.000 0.787 161 A N -0.873 121.956 122.820 0.015 0.000 1.940 161 A HA -0.173 4.147 4.320 0.001 0.000 0.219 161 A C 2.287 179.881 177.584 0.016 0.000 1.176 161 A CA 1.934 53.980 52.037 0.016 0.000 0.631 161 A CB -1.624 17.385 19.000 0.016 0.000 0.814 161 A HN 0.066 nan 8.150 nan 0.000 0.446 162 V N 0.354 120.283 119.914 0.025 0.000 2.346 162 V HA -0.167 3.953 4.120 0.001 0.000 0.244 162 V C 2.343 178.457 176.094 0.033 0.000 1.037 162 V CA 1.373 63.692 62.300 0.032 0.000 1.029 162 V CB -0.605 31.256 31.823 0.062 0.000 0.663 162 V HN 0.497 nan 8.190 nan 0.000 0.454 163 I N 0.429 121.010 120.570 0.017 0.000 2.423 163 I HA -0.243 3.928 4.170 0.001 0.000 0.254 163 I C 2.489 178.640 176.117 0.057 0.000 1.151 163 I CA 1.611 62.900 61.300 -0.018 0.000 1.421 163 I CB -1.095 36.749 38.000 -0.260 0.000 1.079 163 I HN 0.424 nan 8.210 nan 0.000 0.431 164 Q N 1.361 121.181 119.800 0.034 0.000 2.016 164 Q HA -0.194 4.146 4.340 0.001 0.000 0.200 164 Q C 2.199 178.221 176.000 0.037 0.000 0.978 164 Q CA 1.766 57.598 55.803 0.049 0.000 0.833 164 Q CB -0.230 28.526 28.738 0.029 0.000 0.895 164 Q HN 0.496 nan 8.270 nan 0.000 0.427 165 Q N -0.536 119.268 119.800 0.006 0.000 2.224 165 Q HA -0.071 4.269 4.340 0.001 0.000 0.203 165 Q C 2.042 178.000 176.000 -0.070 0.000 0.970 165 Q CA 1.114 56.903 55.803 -0.023 0.000 0.865 165 Q CB 0.033 28.754 28.738 -0.029 0.000 0.922 165 Q HN 0.404 nan 8.270 nan 0.000 0.445 166 L N -1.273 119.888 121.223 -0.103 0.000 2.095 166 L HA -0.067 4.273 4.340 0.001 0.000 0.204 166 L C 0.319 176.876 176.870 -0.522 0.000 1.080 166 L CA 0.772 55.414 54.840 -0.330 0.000 0.759 166 L CB 0.148 41.996 42.059 -0.352 0.000 0.914 166 L HN 0.184 nan 8.230 nan 0.000 0.439 167 Y N -0.447 119.907 120.300 0.090 0.000 2.658 167 Y HA 0.262 4.812 4.550 0.000 0.000 0.362 167 Y C -1.621 174.330 175.900 0.084 0.000 1.017 167 Y CA -2.175 56.000 58.100 0.125 0.000 1.134 167 Y CB -0.005 38.593 38.460 0.229 0.000 1.144 167 Y HN -0.040 nan 8.280 nan 0.000 0.655 168 P HA -0.139 nan 4.420 nan 0.000 0.225 168 P C 0.900 178.259 177.300 0.098 0.000 1.148 168 P CA 1.717 64.871 63.100 0.090 0.000 0.779 168 P CB 0.354 32.081 31.700 0.044 0.000 0.780 169 E N 0.121 120.397 120.200 0.127 0.000 2.476 169 E HA 0.445 4.796 4.350 0.001 0.000 0.196 169 E C 0.897 177.566 176.600 0.115 0.000 1.029 169 E CA 0.273 56.734 56.400 0.102 0.000 0.896 169 E CB -0.270 29.484 29.700 0.090 0.000 1.012 169 E HN 0.409 nan 8.360 nan 0.000 0.475 170 G N -0.402 108.496 108.800 0.164 0.000 2.764 170 G HA2 0.219 4.179 3.960 0.001 0.000 0.678 170 G HA3 0.219 4.179 3.960 0.001 0.000 0.678 170 G C -0.922 174.092 174.900 0.189 0.000 1.341 170 G CA -0.490 44.696 45.100 0.143 0.000 0.836 170 G HN 0.656 nan 8.290 nan 0.000 0.632 171 F N 2.420 122.328 119.950 -0.069 0.000 2.450 171 F HA 0.796 5.323 4.527 0.000 0.000 0.332 171 F C 0.894 176.536 175.800 -0.263 0.000 1.093 171 F CA -1.559 56.278 58.000 -0.272 0.000 1.003 171 F CB 1.501 40.339 39.000 -0.269 0.000 1.151 171 F HN 0.340 nan 8.300 nan 0.000 0.474 172 L N 3.725 124.332 121.223 -1.027 0.000 2.717 172 L HA 0.524 4.864 4.340 0.001 0.000 0.239 172 L C 0.626 176.852 176.870 -1.073 0.000 1.086 172 L CA 0.352 54.719 54.840 -0.790 0.000 0.897 172 L CB 0.185 41.986 42.059 -0.430 0.000 1.214 172 L HN 0.887 nan 8.230 nan 0.000 0.508 173 G N -1.579 106.093 108.800 -1.881 0.000 2.357 173 G HA2 -0.150 3.811 3.960 0.001 0.000 0.643 173 G HA3 -0.150 3.811 3.960 0.001 0.000 0.643 173 G C -0.857 173.665 174.900 -0.630 0.000 1.358 173 G CA -0.562 43.736 45.100 -1.337 0.000 0.986 173 G HN 0.139 nan 8.290 nan 0.000 0.620 174 W N 0.247 121.418 121.300 -0.216 0.000 2.678 174 W HA 0.059 4.720 4.660 0.001 0.000 0.256 174 W C 2.478 178.809 176.519 -0.314 0.000 1.280 174 W CA 0.487 57.700 57.345 -0.219 0.000 1.345 174 W CB 0.189 29.458 29.460 -0.319 0.000 1.118 174 W HN 0.790 nan 8.180 nan 0.000 0.629 175 D N 0.991 121.330 120.400 -0.102 0.000 2.239 175 D HA -0.227 4.413 4.640 0.001 0.000 0.202 175 D C 1.492 177.746 176.300 -0.077 0.000 0.993 175 D CA 1.275 55.180 54.000 -0.159 0.000 0.874 175 D CB -0.410 40.300 40.800 -0.151 0.000 0.922 175 D HN 0.264 nan 8.370 nan 0.000 0.464 176 I N 0.087 120.648 120.570 -0.015 0.000 4.009 176 I HA 0.032 4.203 4.170 0.001 0.000 0.331 176 I C 1.163 177.367 176.117 0.146 0.000 1.462 176 I CA -0.121 61.222 61.300 0.073 0.000 1.117 176 I CB 0.303 38.333 38.000 0.049 0.000 1.091 176 I HN -0.297 nan 8.210 nan 0.000 0.410 177 E N -0.036 120.263 120.200 0.166 0.000 2.478 177 E HA -0.144 4.206 4.350 0.001 0.000 0.198 177 E C 0.268 177.044 176.600 0.293 0.000 1.046 177 E CA 0.181 56.756 56.400 0.291 0.000 0.870 177 E CB -0.512 29.423 29.700 0.391 0.000 0.818 177 E HN 0.499 nan 8.360 nan 0.000 0.527 178 H N 0.398 119.547 119.070 0.132 0.000 3.217 178 H HA 0.112 4.668 4.556 0.001 0.000 0.272 178 H C 1.230 176.659 175.328 0.167 0.000 0.929 178 H CA 1.101 57.221 56.048 0.121 0.000 1.425 178 H CB -0.288 29.481 29.762 0.011 0.000 1.505 178 H HN 0.265 nan 8.280 nan 0.000 0.542 179 G N 3.023 111.715 108.800 -0.181 0.000 2.155 179 G HA2 -0.244 3.716 3.960 0.001 0.000 0.257 179 G HA3 -0.244 3.716 3.960 0.001 0.000 0.257 179 G C 0.750 175.787 174.900 0.228 0.000 0.983 179 G CA 0.498 45.592 45.100 -0.011 0.000 0.676 179 G HN 1.042 nan 8.290 nan 0.000 0.528 180 G N -1.125 107.826 108.800 0.251 0.000 2.574 180 G HA2 0.532 4.493 3.960 0.001 0.000 0.248 180 G HA3 0.532 4.493 3.960 0.001 0.000 0.248 180 G C 1.339 176.417 174.900 0.297 0.000 1.422 180 G CA 0.536 45.793 45.100 0.262 0.000 1.051 180 G HN 0.676 nan 8.290 nan 0.000 0.560 181 V N -0.436 119.666 119.914 0.314 0.000 2.282 181 V HA -0.177 3.944 4.120 0.001 0.000 0.249 181 V C 2.312 178.566 176.094 0.266 0.000 1.057 181 V CA 2.200 64.650 62.300 0.249 0.000 1.032 181 V CB -0.832 31.134 31.823 0.237 0.000 0.645 181 V HN 0.514 nan 8.190 nan 0.000 0.447 182 F N 1.087 121.217 119.950 0.300 0.000 2.026 182 F HA -0.198 4.329 4.527 0.001 0.000 0.296 182 F C 2.545 178.400 175.800 0.091 0.000 1.133 182 F CA 2.332 60.463 58.000 0.217 0.000 1.188 182 F CB -0.333 38.882 39.000 0.358 0.000 0.968 182 F HN 0.183 nan 8.300 nan 0.000 0.476 183 E N -0.877 119.626 120.200 0.504 0.000 2.077 183 E HA -0.182 4.168 4.350 0.001 0.000 0.193 183 E C 2.090 178.774 176.600 0.140 0.000 0.989 183 E CA 1.821 58.406 56.400 0.309 0.000 0.800 183 E CB -0.453 29.471 29.700 0.373 0.000 0.746 183 E HN 0.399 nan 8.360 nan 0.000 0.452 184 T N 0.731 115.394 114.554 0.181 0.000 2.788 184 T HA -0.120 4.231 4.350 0.001 0.000 0.268 184 T C 2.152 176.882 174.700 0.049 0.000 1.044 184 T CA 1.287 63.476 62.100 0.148 0.000 1.139 184 T CB -0.158 68.853 68.868 0.239 0.000 0.867 184 T HN 0.034 nan 8.240 nan 0.000 0.454 185 S N 1.209 116.906 115.700 -0.005 0.000 2.368 185 S HA 0.060 4.531 4.470 0.001 0.000 0.225 185 S C 2.019 176.538 174.600 -0.134 0.000 1.030 185 S CA 0.771 58.919 58.200 -0.087 0.000 0.999 185 S CB -0.429 62.680 63.200 -0.152 0.000 0.844 185 S HN 0.345 nan 8.310 nan 0.000 0.459 186 L N 0.783 121.897 121.223 -0.182 0.000 2.046 186 L HA -0.097 4.243 4.340 0.001 0.000 0.208 186 L C 2.540 179.345 176.870 -0.110 0.000 1.077 186 L CA 0.902 55.619 54.840 -0.206 0.000 0.747 186 L CB -0.393 41.502 42.059 -0.274 0.000 0.896 186 L HN 0.332 nan 8.230 nan 0.000 0.432 187 M N -0.708 118.870 119.600 -0.037 0.000 2.175 187 M HA -0.176 4.305 4.480 0.001 0.000 0.264 187 M C 2.323 178.628 176.300 0.009 0.000 1.063 187 M CA 1.640 56.959 55.300 0.031 0.000 1.119 187 M CB -0.830 31.796 32.600 0.043 0.000 1.377 187 M HN 0.264 nan 8.290 nan 0.000 0.415 188 L N -0.498 120.716 121.223 -0.015 0.000 2.131 188 L HA -0.154 4.186 4.340 0.001 0.000 0.210 188 L C 2.547 179.380 176.870 -0.062 0.000 1.092 188 L CA 1.031 55.857 54.840 -0.023 0.000 0.759 188 L CB -0.693 41.353 42.059 -0.022 0.000 0.903 188 L HN 0.253 nan 8.230 nan 0.000 0.435 189 A N -0.724 122.037 122.820 -0.098 0.000 1.975 189 A HA 0.046 4.366 4.320 0.001 0.000 0.215 189 A C 2.099 179.574 177.584 -0.182 0.000 1.170 189 A CA 0.808 52.767 52.037 -0.129 0.000 0.656 189 A CB -0.090 18.824 19.000 -0.144 0.000 0.821 189 A HN 0.345 nan 8.150 nan 0.000 0.449 190 L N -3.163 117.921 121.223 -0.230 0.000 2.362 190 L HA 0.178 4.519 4.340 0.001 0.000 0.204 190 L C 0.054 176.499 176.870 -0.708 0.000 1.060 190 L CA 0.514 55.068 54.840 -0.476 0.000 0.827 190 L CB 0.297 42.045 42.059 -0.517 0.000 1.027 190 L HN 0.385 nan 8.230 nan 0.000 0.474 191 Y N -1.319 118.946 120.300 -0.058 0.000 2.477 191 Y HA 0.291 4.841 4.550 0.001 0.000 0.340 191 Y C -1.948 173.928 175.900 -0.041 0.000 0.987 191 Y CA -2.042 56.029 58.100 -0.049 0.000 1.127 191 Y CB 0.088 38.515 38.460 -0.056 0.000 1.139 191 Y HN -0.078 nan 8.280 nan 0.000 0.637 192 P HA -0.170 nan 4.420 nan 0.000 0.216 192 P C 0.964 178.290 177.300 0.044 0.000 1.150 192 P CA 1.723 64.841 63.100 0.030 0.000 0.843 192 P CB 0.446 32.145 31.700 -0.002 0.000 0.787 193 D N -1.118 119.314 120.400 0.054 0.000 2.350 193 D HA -0.030 4.611 4.640 0.001 0.000 0.216 193 D C 1.335 177.657 176.300 0.036 0.000 0.968 193 D CA 0.810 54.834 54.000 0.042 0.000 0.894 193 D CB -0.090 40.735 40.800 0.040 0.000 0.909 193 D HN 0.289 nan 8.370 nan 0.000 0.520 194 L N 0.499 121.749 121.223 0.046 0.000 2.741 194 L HA 0.180 4.520 4.340 0.001 0.000 0.237 194 L C -0.205 176.669 176.870 0.006 0.000 1.178 194 L CA -0.092 54.753 54.840 0.009 0.000 0.973 194 L CB 0.811 42.855 42.059 -0.024 0.000 1.255 194 L HN -0.275 nan 8.230 nan 0.000 0.498 195 V N -0.892 119.041 119.914 0.033 0.000 2.760 195 V HA 0.358 4.478 4.120 0.001 0.000 0.309 195 V C -1.130 175.006 176.094 0.070 0.000 1.077 195 V CA -0.605 61.727 62.300 0.053 0.000 0.910 195 V CB 2.744 34.610 31.823 0.073 0.000 1.008 195 V HN -0.064 nan 8.190 nan 0.000 0.424 196 D N 3.349 123.811 120.400 0.104 0.000 2.378 196 D HA 0.270 4.911 4.640 0.001 0.000 0.265 196 D C 0.592 176.970 176.300 0.130 0.000 1.229 196 D CA -0.459 53.599 54.000 0.096 0.000 0.914 196 D CB 1.573 42.423 40.800 0.083 0.000 1.140 196 D HN 0.314 nan 8.370 nan 0.000 0.516 197 L N 2.308 123.590 121.223 0.099 0.000 2.263 197 L HA -0.105 4.235 4.340 0.001 0.000 0.216 197 L C 1.487 178.377 176.870 0.034 0.000 1.111 197 L CA 1.542 56.417 54.840 0.059 0.000 0.773 197 L CB -0.079 41.995 42.059 0.026 0.000 0.906 197 L HN 0.371 nan 8.230 nan 0.000 0.439 198 D N -0.864 119.565 120.400 0.048 0.000 2.310 198 D HA -0.116 4.525 4.640 0.001 0.000 0.212 198 D C 1.901 178.237 176.300 0.061 0.000 0.965 198 D CA 0.670 54.694 54.000 0.041 0.000 0.879 198 D CB 0.126 40.949 40.800 0.040 0.000 0.921 198 D HN 0.439 nan 8.370 nan 0.000 0.510 199 R N 0.101 120.660 120.500 0.098 0.000 2.300 199 R HA 0.113 4.454 4.340 0.001 0.000 0.199 199 R C 0.567 176.951 176.300 0.141 0.000 0.920 199 R CA -0.132 56.056 56.100 0.146 0.000 1.046 199 R CB 0.656 31.072 30.300 0.194 0.000 0.984 199 R HN -0.064 nan 8.270 nan 0.000 0.493 200 V N 2.105 122.040 119.914 0.034 0.000 2.694 200 V HA -0.048 4.072 4.120 0.001 0.000 0.306 200 V C 0.420 176.479 176.094 -0.060 0.000 1.054 200 V CA 0.416 62.643 62.300 -0.121 0.000 1.161 200 V CB 1.337 32.989 31.823 -0.286 0.000 0.916 200 V HN -0.066 nan 8.190 nan 0.000 0.490 201 V N 4.340 124.211 119.914 -0.072 0.000 2.318 201 V HA 0.166 4.286 4.120 0.001 0.000 0.271 201 V C 0.349 176.394 176.094 -0.081 0.000 1.030 201 V CA -0.415 61.873 62.300 -0.020 0.000 0.844 201 V CB 1.297 33.132 31.823 0.019 0.000 1.015 201 V HN 0.955 nan 8.190 nan 0.000 0.460 202 D N 4.342 124.697 120.400 -0.075 0.000 2.600 202 D HA 0.106 4.747 4.640 0.001 0.000 0.226 202 D C 0.423 176.674 176.300 -0.082 0.000 1.119 202 D CA -0.117 53.810 54.000 -0.121 0.000 1.051 202 D CB -0.263 40.497 40.800 -0.066 0.000 1.106 202 D HN 0.802 nan 8.370 nan 0.000 0.491 203 H N -0.505 118.554 119.070 -0.018 0.000 2.508 203 H HA 0.687 5.243 4.556 0.001 0.000 0.344 203 H C -2.480 172.841 175.328 -0.012 0.000 1.192 203 H CA -2.403 53.636 56.048 -0.015 0.000 1.290 203 H CB -0.269 29.483 29.762 -0.017 0.000 1.571 203 H HN -0.017 nan 8.280 nan 0.000 0.555 204 P HA 0.115 nan 4.420 nan 0.000 0.272 204 P C -2.463 174.941 177.300 0.172 0.000 1.230 204 P CA -1.210 61.948 63.100 0.096 0.000 0.788 204 P CB -0.059 31.671 31.700 0.050 0.000 0.949 205 P HA 0.036 nan 4.420 nan 0.000 0.265 205 P C -0.600 176.705 177.300 0.008 0.000 1.193 205 P CA 0.107 63.248 63.100 0.068 0.000 0.765 205 P CB 0.318 32.025 31.700 0.012 0.000 0.823 206 A N 3.799 126.615 122.820 -0.007 0.000 2.498 206 A HA 0.442 4.763 4.320 0.001 0.000 0.239 206 A C 0.717 178.072 177.584 -0.383 0.000 1.068 206 A CA 0.341 52.227 52.037 -0.252 0.000 0.766 206 A CB -0.504 18.348 19.000 -0.246 0.000 1.003 206 A HN 0.665 nan 8.150 nan 0.000 0.497 207 T N -0.482 113.701 114.554 -0.618 0.000 2.893 207 T HA 0.768 5.119 4.350 0.001 0.000 0.293 207 T C -0.702 173.563 174.700 -0.725 0.000 1.027 207 T CA -0.507 61.320 62.100 -0.455 0.000 0.988 207 T CB 0.920 69.650 68.868 -0.230 0.000 1.043 207 T HN 0.389 nan 8.240 nan 0.000 0.461 208 F N 1.108 120.996 119.950 -0.104 0.000 2.620 208 F HA 0.708 5.235 4.527 0.001 0.000 0.320 208 F C -2.026 173.652 175.800 -0.204 0.000 1.069 208 F CA -2.170 55.739 58.000 -0.152 0.000 0.953 208 F CB 1.023 39.928 39.000 -0.158 0.000 1.322 208 F HN 0.496 nan 8.300 nan 0.000 0.479 209 P HA 0.167 nan 4.420 nan 0.000 0.272 209 P C -2.458 174.641 177.300 -0.334 0.000 1.240 209 P CA -1.249 61.656 63.100 -0.325 0.000 0.791 209 P CB 0.281 31.558 31.700 -0.705 0.000 0.978 210 P HA 0.062 nan 4.420 nan 0.000 0.261 210 P C -0.930 176.417 177.300 0.079 0.000 1.650 210 P CA 0.334 63.418 63.100 -0.027 0.000 0.846 210 P CB -0.931 30.807 31.700 0.063 0.000 1.758 211 Y N -3.309 116.996 120.300 0.009 0.000 2.741 211 Y HA 0.589 5.140 4.550 0.001 0.000 0.339 211 Y C -1.401 174.476 175.900 -0.039 0.000 1.226 211 Y CA -1.530 56.568 58.100 -0.003 0.000 1.072 211 Y CB 0.221 38.684 38.460 0.005 0.000 1.331 211 Y HN -0.290 nan 8.280 nan 0.000 0.453 212 D N 0.896 121.408 120.400 0.186 0.000 2.342 212 D HA 0.632 5.273 4.640 0.001 0.000 0.243 212 D C -1.202 175.086 176.300 -0.021 0.000 1.019 212 D CA -0.429 53.551 54.000 -0.033 0.000 0.864 212 D CB 3.049 43.801 40.800 -0.080 0.000 1.315 212 D HN 0.444 nan 8.370 nan 0.000 0.468 213 V N 2.146 121.891 119.914 -0.282 0.000 2.604 213 V HA 0.524 4.644 4.120 0.001 0.000 0.305 213 V C -0.918 174.850 176.094 -0.543 0.000 1.043 213 V CA -0.632 61.546 62.300 -0.204 0.000 0.888 213 V CB 1.522 33.321 31.823 -0.039 0.000 0.995 213 V HN 0.381 nan 8.190 nan 0.000 0.429 214 F N 2.681 122.658 119.950 0.044 0.000 2.569 214 F HA 0.657 5.184 4.527 0.001 0.000 0.312 214 F C -1.890 173.922 175.800 0.019 0.000 1.109 214 F CA -1.942 56.075 58.000 0.028 0.000 0.919 214 F CB 1.189 40.210 39.000 0.035 0.000 1.211 214 F HN 0.357 nan 8.300 nan 0.000 0.446 215 P HA 0.135 nan 4.420 nan 0.000 0.267 215 P C -0.623 176.696 177.300 0.032 0.000 1.200 215 P CA -0.402 62.791 63.100 0.155 0.000 0.772 215 P CB 0.649 32.396 31.700 0.079 0.000 0.855 216 V N 2.126 122.045 119.914 0.008 0.000 2.694 216 V HA -0.048 4.072 4.120 0.001 0.000 0.306 216 V C 0.103 176.074 176.094 -0.205 0.000 1.054 216 V CA 0.274 62.481 62.300 -0.155 0.000 1.161 216 V CB 0.321 32.077 31.823 -0.111 0.000 0.916 216 V HN 0.561 nan 8.190 nan 0.000 0.490 217 D N 7.809 128.088 120.400 -0.202 0.000 2.396 217 D HA 0.395 5.036 4.640 0.001 0.000 0.225 217 D C -1.654 174.517 176.300 -0.216 0.000 1.121 217 D CA -2.235 51.665 54.000 -0.166 0.000 0.853 217 D CB 1.857 42.604 40.800 -0.087 0.000 1.043 217 D HN 0.336 nan 8.370 nan 0.000 0.500 218 P HA -0.131 nan 4.420 nan 0.000 0.217 218 P C 0.911 178.184 177.300 -0.045 0.000 1.148 218 P CA 1.132 64.070 63.100 -0.271 0.000 0.828 218 P CB 0.238 31.818 31.700 -0.200 0.000 0.783 219 A N -0.296 122.496 122.820 -0.046 0.000 2.172 219 A HA -0.137 4.183 4.320 0.001 0.000 0.216 219 A C 1.947 179.533 177.584 0.004 0.000 1.154 219 A CA 0.999 53.028 52.037 -0.014 0.000 0.701 219 A CB -0.784 18.203 19.000 -0.022 0.000 0.789 219 A HN 0.176 nan 8.150 nan 0.000 0.465 220 R N -0.643 119.872 120.500 0.026 0.000 2.317 220 R HA 0.087 4.427 4.340 0.001 0.000 0.208 220 R C -0.398 176.005 176.300 0.172 0.000 0.914 220 R CA 0.363 56.507 56.100 0.074 0.000 1.060 220 R CB 0.074 30.441 30.300 0.113 0.000 1.015 220 R HN 0.279 nan 8.270 nan 0.000 0.498 221 T N 2.381 117.048 114.554 0.187 0.000 2.823 221 T HA 0.316 4.667 4.350 0.001 0.000 0.279 221 T C -2.519 172.267 174.700 0.145 0.000 0.998 221 T CA -1.670 60.592 62.100 0.270 0.000 0.994 221 T CB 2.225 71.364 68.868 0.450 0.000 0.960 221 T HN -0.171 nan 8.240 nan 0.000 0.448 222 P HA 0.141 nan 4.420 nan 0.000 0.264 222 P C 0.623 177.944 177.300 0.035 0.000 1.183 222 P CA -0.086 62.933 63.100 -0.135 0.000 0.763 222 P CB 0.395 31.804 31.700 -0.484 0.000 0.807 223 A N 6.310 129.143 122.820 0.022 0.000 1.940 223 A HA -0.190 4.130 4.320 0.001 0.000 0.221 223 A C -0.358 177.365 177.584 0.232 0.000 1.190 223 A CA 1.994 54.106 52.037 0.126 0.000 0.647 223 A CB -2.466 16.586 19.000 0.087 0.000 0.821 223 A HN 0.529 nan 8.150 nan 0.000 0.457 224 P HA 0.123 nan 4.420 nan 0.000 0.226 224 P C 1.076 178.468 177.300 0.153 0.000 1.153 224 P CA 1.532 64.605 63.100 -0.045 0.000 0.777 224 P CB 0.007 31.529 31.700 -0.298 0.000 0.794 225 G N -1.706 107.200 108.800 0.176 0.000 2.234 225 G HA2 -0.214 3.746 3.960 0.001 0.000 0.235 225 G HA3 -0.214 3.746 3.960 0.001 0.000 0.235 225 G C 0.446 175.364 174.900 0.031 0.000 0.997 225 G CA 0.251 45.297 45.100 -0.090 0.000 0.623 225 G HN 0.516 nan 8.290 nan 0.000 0.514 226 T N -0.442 114.199 114.554 0.145 0.000 2.910 226 T HA 0.659 5.009 4.350 0.001 0.000 0.293 226 T C 1.166 176.056 174.700 0.315 0.000 1.015 226 T CA -0.219 62.021 62.100 0.233 0.000 1.094 226 T CB 1.955 70.991 68.868 0.279 0.000 0.968 226 T HN 0.133 nan 8.240 nan 0.000 0.521 227 L N 1.587 122.994 121.223 0.307 0.000 2.477 227 L HA 0.302 4.642 4.340 0.001 0.000 0.220 227 L C 1.168 178.223 176.870 0.309 0.000 1.106 227 L CA 0.633 55.653 54.840 0.299 0.000 0.851 227 L CB -0.420 41.804 42.059 0.275 0.000 0.994 227 L HN 1.054 nan 8.230 nan 0.000 0.462 228 S N -3.523 112.329 115.700 0.252 0.000 2.570 228 S HA 0.474 4.945 4.470 0.001 0.000 0.270 228 S C -0.427 174.119 174.600 -0.091 0.000 1.149 228 S CA -0.730 57.528 58.200 0.096 0.000 0.837 228 S CB 1.359 64.634 63.200 0.124 0.000 1.124 228 S HN -0.098 nan 8.310 nan 0.000 0.465 229 S N 0.244 115.803 115.700 -0.235 0.000 2.548 229 S HA 0.564 5.034 4.470 0.001 0.000 0.277 229 S C 0.771 175.314 174.600 -0.095 0.000 1.315 229 S CA -0.088 57.955 58.200 -0.263 0.000 1.050 229 S CB 0.501 63.538 63.200 -0.272 0.000 0.918 229 S HN 1.470 nan 8.310 nan 0.000 0.497 230 A N 4.648 127.379 122.820 -0.149 0.000 2.460 230 A HA 0.282 4.602 4.320 0.001 0.000 0.258 230 A C 1.702 179.219 177.584 -0.111 0.000 1.300 230 A CA -0.245 51.738 52.037 -0.089 0.000 0.913 230 A CB -0.264 18.664 19.000 -0.120 0.000 1.031 230 A HN 0.934 nan 8.150 nan 0.000 0.512 231 K N 0.463 120.796 120.400 -0.111 0.000 2.113 231 K HA -0.165 4.155 4.320 0.001 0.000 0.208 231 K C 1.588 178.161 176.600 -0.044 0.000 1.047 231 K CA 1.937 58.175 56.287 -0.082 0.000 0.928 231 K CB -0.122 32.337 32.500 -0.068 0.000 0.716 231 K HN 0.571 nan 8.250 nan 0.000 0.446 232 T N -1.767 112.772 114.554 -0.024 0.000 3.219 232 T HA 0.344 4.695 4.350 0.001 0.000 0.249 232 T C 0.352 175.033 174.700 -0.031 0.000 1.099 232 T CA -0.134 61.954 62.100 -0.019 0.000 0.988 232 T CB 0.206 69.073 68.868 -0.002 0.000 0.999 232 T HN 0.207 nan 8.240 nan 0.000 0.550 233 A N 1.734 124.539 122.820 -0.025 0.000 2.407 233 A HA 0.650 4.970 4.320 0.001 0.000 0.248 233 A C 0.602 178.164 177.584 -0.036 0.000 1.082 233 A CA -0.301 51.720 52.037 -0.026 0.000 0.785 233 A CB 0.241 19.245 19.000 0.007 0.000 1.020 233 A HN 0.954 nan 8.150 nan 0.000 0.489 234 S N 0.564 116.232 115.700 -0.054 0.000 2.565 234 S HA 0.465 4.936 4.470 0.001 0.000 0.269 234 S C 0.495 175.053 174.600 -0.069 0.000 1.153 234 S CA -0.355 57.813 58.200 -0.053 0.000 0.835 234 S CB 1.265 64.432 63.200 -0.055 0.000 1.122 234 S HN 0.869 nan 8.310 nan 0.000 0.462 235 R N 0.426 120.890 120.500 -0.061 0.000 2.096 235 R HA -0.093 4.247 4.340 0.001 0.000 0.235 235 R C 1.182 177.431 176.300 -0.086 0.000 1.127 235 R CA 2.037 58.093 56.100 -0.073 0.000 0.968 235 R CB -0.407 29.857 30.300 -0.060 0.000 0.861 235 R HN 0.769 nan 8.270 nan 0.000 0.440 236 E N 0.651 120.806 120.200 -0.076 0.000 2.051 236 E HA -0.144 4.206 4.350 0.001 0.000 0.192 236 E C 1.869 178.410 176.600 -0.097 0.000 0.991 236 E CA 1.521 57.875 56.400 -0.077 0.000 0.799 236 E CB 0.009 29.672 29.700 -0.062 0.000 0.748 236 E HN 0.330 nan 8.360 nan 0.000 0.449 237 K N -0.216 120.117 120.400 -0.111 0.000 2.057 237 K HA -0.054 4.267 4.320 0.001 0.000 0.207 237 K C 2.229 178.717 176.600 -0.187 0.000 1.049 237 K CA 1.170 57.370 56.287 -0.146 0.000 0.931 237 K CB -0.386 32.017 32.500 -0.162 0.000 0.714 237 K HN 0.230 nan 8.250 nan 0.000 0.440 238 G N 1.662 110.352 108.800 -0.182 0.000 2.418 238 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 238 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 238 G C 1.200 175.979 174.900 -0.202 0.000 1.158 238 G CA 0.727 45.694 45.100 -0.221 0.000 0.771 238 G HN 0.331 nan 8.290 nan 0.000 0.545 239 E N -0.341 119.769 120.200 -0.151 0.000 2.110 239 E HA -0.087 4.264 4.350 0.001 0.000 0.193 239 E C 2.359 178.886 176.600 -0.121 0.000 0.988 239 E CA 0.668 56.990 56.400 -0.129 0.000 0.804 239 E CB -0.134 29.506 29.700 -0.100 0.000 0.745 239 E HN 0.368 nan 8.360 nan 0.000 0.458 240 L N 1.126 122.277 121.223 -0.120 0.000 2.005 240 L HA -0.133 4.207 4.340 0.001 0.000 0.207 240 L C 2.035 178.839 176.870 -0.110 0.000 1.072 240 L CA 1.535 56.317 54.840 -0.097 0.000 0.744 240 L CB -0.315 41.692 42.059 -0.087 0.000 0.895 240 L HN 0.081 nan 8.230 nan 0.000 0.433 241 I N -0.907 119.554 120.570 -0.180 0.000 2.163 241 I HA -0.310 3.860 4.170 0.001 0.000 0.243 241 I C 2.440 178.446 176.117 -0.186 0.000 1.085 241 I CA 1.402 62.563 61.300 -0.232 0.000 1.347 241 I CB -0.514 37.166 38.000 -0.535 0.000 1.044 241 I HN 0.348 nan 8.210 nan 0.000 0.408 242 L N 1.116 122.213 121.223 -0.210 0.000 1.989 242 L HA -0.258 4.082 4.340 0.001 0.000 0.211 242 L C 2.465 179.268 176.870 -0.112 0.000 1.071 242 L CA 2.077 56.810 54.840 -0.178 0.000 0.749 242 L CB -0.666 41.285 42.059 -0.179 0.000 0.890 242 L HN 0.173 nan 8.230 nan 0.000 0.431 243 E N -0.949 119.197 120.200 -0.089 0.000 2.106 243 E HA -0.149 4.202 4.350 0.001 0.000 0.192 243 E C 2.079 178.663 176.600 -0.027 0.000 0.984 243 E CA 1.555 57.920 56.400 -0.057 0.000 0.806 243 E CB -0.342 29.329 29.700 -0.049 0.000 0.750 243 E HN 0.358 nan 8.360 nan 0.000 0.458 244 V N -0.266 119.641 119.914 -0.011 0.000 2.295 244 V HA -0.332 3.789 4.120 0.001 0.000 0.246 244 V C 2.514 178.651 176.094 0.072 0.000 1.049 244 V CA 1.819 64.145 62.300 0.043 0.000 1.024 244 V CB -0.544 31.322 31.823 0.070 0.000 0.648 244 V HN 0.455 nan 8.190 nan 0.000 0.447 245 C N -0.802 118.525 119.300 0.047 0.000 2.446 245 C HA -0.087 4.374 4.460 0.001 0.000 0.277 245 C C 2.752 177.692 174.990 -0.083 0.000 1.275 245 C CA 0.690 59.729 59.018 0.035 0.000 1.727 245 C CB -0.798 26.964 27.740 0.036 0.000 2.010 245 C HN 0.430 nan 8.230 nan 0.000 0.486 246 V N 0.473 120.342 119.914 -0.075 0.000 2.255 246 V HA -0.253 3.867 4.120 0.001 0.000 0.247 246 V C 2.682 178.735 176.094 -0.069 0.000 1.051 246 V CA 1.871 64.119 62.300 -0.087 0.000 1.018 246 V CB -0.693 31.086 31.823 -0.074 0.000 0.641 246 V HN 0.527 nan 8.190 nan 0.000 0.445 247 Q N -0.121 119.661 119.800 -0.029 0.000 2.172 247 Q HA -0.079 4.262 4.340 0.001 0.000 0.200 247 Q C 2.325 178.339 176.000 0.024 0.000 0.964 247 Q CA 1.602 57.403 55.803 -0.003 0.000 0.855 247 Q CB -0.662 28.083 28.738 0.012 0.000 0.918 247 Q HN 0.704 nan 8.270 nan 0.000 0.444 248 G N 0.726 109.558 108.800 0.053 0.000 2.404 248 G HA2 -0.199 3.762 3.960 0.001 0.000 0.215 248 G HA3 -0.199 3.762 3.960 0.001 0.000 0.215 248 G C 1.553 176.486 174.900 0.055 0.000 1.174 248 G CA 0.477 45.687 45.100 0.184 0.000 0.780 248 G HN 0.310 nan 8.290 nan 0.000 0.537 249 I N 1.368 121.725 120.570 -0.355 0.000 2.315 249 I HA -0.116 4.054 4.170 0.001 0.000 0.248 249 I C 3.279 179.319 176.117 -0.128 0.000 1.117 249 I CA 0.809 61.808 61.300 -0.502 0.000 1.404 249 I CB -0.179 37.460 38.000 -0.602 0.000 1.071 249 I HN 0.240 nan 8.210 nan 0.000 0.419 250 A N 0.668 123.442 122.820 -0.078 0.000 1.883 250 A HA -0.246 4.074 4.320 0.001 0.000 0.217 250 A C 1.974 179.573 177.584 0.025 0.000 1.186 250 A CA 2.118 54.144 52.037 -0.019 0.000 0.624 250 A CB -0.581 18.406 19.000 -0.022 0.000 0.822 250 A HN 0.345 nan 8.150 nan 0.000 0.444 251 D N -0.084 120.342 120.400 0.044 0.000 2.144 251 D HA -0.005 4.635 4.640 0.001 0.000 0.200 251 D C 2.220 178.574 176.300 0.089 0.000 0.978 251 D CA 1.355 55.394 54.000 0.066 0.000 0.833 251 D CB -0.387 40.458 40.800 0.075 0.000 0.961 251 D HN 0.432 nan 8.370 nan 0.000 0.470 252 A N 0.896 123.796 122.820 0.133 0.000 1.902 252 A HA -0.123 4.197 4.320 0.001 0.000 0.217 252 A C 2.357 180.005 177.584 0.106 0.000 1.181 252 A CA 0.815 52.947 52.037 0.159 0.000 0.623 252 A CB -0.653 18.537 19.000 0.316 0.000 0.818 252 A HN 0.174 nan 8.150 nan 0.000 0.443 253 I N -0.921 119.721 120.570 0.120 0.000 2.252 253 I HA -0.254 3.917 4.170 0.001 0.000 0.245 253 I C 2.740 178.958 176.117 0.168 0.000 1.102 253 I CA 1.194 62.606 61.300 0.187 0.000 1.385 253 I CB -0.364 37.749 38.000 0.189 0.000 1.064 253 I HN 0.293 nan 8.210 nan 0.000 0.414 254 R N 0.532 121.094 120.500 0.104 0.000 2.105 254 R HA -0.234 4.106 4.340 0.001 0.000 0.239 254 R C 2.207 178.539 176.300 0.054 0.000 1.135 254 R CA 1.755 57.903 56.100 0.081 0.000 0.967 254 R CB -0.353 29.978 30.300 0.052 0.000 0.861 254 R HN 0.450 nan 8.270 nan 0.000 0.442 255 E N 0.662 120.881 120.200 0.032 0.000 2.072 255 E HA -0.163 4.188 4.350 0.001 0.000 0.191 255 E C 1.529 178.089 176.600 -0.066 0.000 0.985 255 E CA 0.966 57.364 56.400 -0.003 0.000 0.801 255 E CB 0.270 29.974 29.700 0.006 0.000 0.750 255 E HN 0.190 nan 8.360 nan 0.000 0.452 256 E N -0.486 119.629 120.200 -0.142 0.000 2.299 256 E HA -0.052 4.299 4.350 0.001 0.000 0.193 256 E C -0.141 176.102 176.600 -0.595 0.000 0.998 256 E CA 0.518 56.679 56.400 -0.399 0.000 0.851 256 E CB 0.237 29.594 29.700 -0.571 0.000 0.795 256 E HN 0.237 nan 8.360 nan 0.000 0.492 257 F N 1.781 121.732 119.950 0.002 0.000 2.523 257 F HA 0.281 4.808 4.527 0.001 0.000 0.322 257 F C -2.095 173.696 175.800 -0.015 0.000 1.361 257 F CA -2.579 55.412 58.000 -0.015 0.000 1.151 257 F CB 0.921 39.906 39.000 -0.025 0.000 1.391 257 F HN -0.195 nan 8.300 nan 0.000 0.566 258 P HA 0.317 nan 4.420 nan 0.000 0.277 258 P C -2.301 175.037 177.300 0.062 0.000 1.240 258 P CA -1.082 62.058 63.100 0.066 0.000 0.798 258 P CB 0.712 32.430 31.700 0.030 0.000 0.979 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.114 63.100 0.023 0.000 0.800 259 P CB 0.000 31.707 31.700 0.012 0.000 0.726