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 2e2q_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 cDIKKLI 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 M N 0.726 120.317 119.600 -0.014 0.000 2.426 2 M HA 0.653 5.131 4.480 -0.003 0.000 0.289 2 M C -2.114 174.186 176.300 -0.000 0.000 1.168 2 M CA -0.698 54.593 55.300 -0.014 0.000 0.933 2 M CB 1.701 34.284 32.600 -0.029 0.000 1.750 2 M HN 0.581 nan 8.290 nan 0.000 0.494 3 I N 4.542 125.115 120.570 0.005 0.000 2.330 3 I HA 0.428 4.596 4.170 -0.003 0.000 0.289 3 I C -0.662 175.482 176.117 0.046 0.000 1.001 3 I CA -0.890 60.422 61.300 0.019 0.000 1.193 3 I CB 1.301 39.298 38.000 -0.004 0.000 1.345 3 I HN 0.560 nan 8.210 nan 0.000 0.461 4 I N 7.321 127.951 120.570 0.101 0.000 2.359 4 I HA 0.440 4.608 4.170 -0.003 0.000 0.294 4 I C -0.012 176.205 176.117 0.167 0.000 0.987 4 I CA -0.805 60.583 61.300 0.147 0.000 1.225 4 I CB 1.461 39.615 38.000 0.256 0.000 1.366 4 I HN 0.147 nan 8.210 nan 0.000 0.466 5 V N 4.604 124.593 119.914 0.126 0.000 2.540 5 V HA 0.729 4.847 4.120 -0.003 0.000 0.302 5 V C 0.462 176.624 176.094 0.113 0.000 1.035 5 V CA -0.585 61.784 62.300 0.116 0.000 0.873 5 V CB 1.983 33.844 31.823 0.064 0.000 0.992 5 V HN 0.945 nan 8.190 nan 0.000 0.428 6 G N 3.090 111.965 108.800 0.125 0.000 2.372 6 G HA2 0.644 4.602 3.960 -0.003 0.000 0.323 6 G HA3 0.644 4.602 3.960 -0.003 0.000 0.323 6 G C -1.132 173.813 174.900 0.075 0.000 1.152 6 G CA -0.432 44.723 45.100 0.091 0.000 0.906 6 G HN 0.573 nan 8.290 nan 0.000 0.460 7 V N 1.979 121.924 119.914 0.051 0.000 2.656 7 V HA 0.407 4.525 4.120 -0.003 0.000 0.307 7 V C -1.152 174.949 176.094 0.012 0.000 1.051 7 V CA -0.858 61.465 62.300 0.038 0.000 0.893 7 V CB 2.137 33.984 31.823 0.041 0.000 0.999 7 V HN 0.763 nan 8.190 nan 0.000 0.426 8 D N 3.578 123.979 120.400 0.003 0.000 2.460 8 D HA 0.576 5.214 4.640 -0.003 0.000 0.232 8 D C -0.099 176.183 176.300 -0.029 0.000 1.079 8 D CA -0.197 53.787 54.000 -0.028 0.000 0.864 8 D CB 1.535 42.321 40.800 -0.023 0.000 1.048 8 D HN 0.786 nan 8.370 nan 0.000 0.523 9 A N 3.228 126.019 122.820 -0.050 0.000 2.366 9 A HA 0.676 4.994 4.320 -0.003 0.000 0.322 9 A C 0.668 178.209 177.584 -0.072 0.000 1.397 9 A CA -0.219 51.793 52.037 -0.042 0.000 0.984 9 A CB 0.549 19.532 19.000 -0.028 0.000 1.149 9 A HN 0.543 nan 8.150 nan 0.000 0.540 10 G N 0.818 109.592 108.800 -0.045 0.000 2.671 10 G HA2 0.464 4.422 3.960 -0.003 0.000 0.275 10 G HA3 0.464 4.422 3.960 -0.003 0.000 0.275 10 G C 0.848 175.734 174.900 -0.024 0.000 1.368 10 G CA 0.017 45.090 45.100 -0.045 0.000 1.044 10 G HN 0.915 nan 8.290 nan 0.000 0.543 11 G N -1.975 106.820 108.800 -0.009 0.000 2.777 11 G HA2 0.241 4.199 3.960 -0.003 0.000 0.211 11 G HA3 0.241 4.199 3.960 -0.003 0.000 0.211 11 G C 1.046 175.955 174.900 0.015 0.000 1.149 11 G CA 1.448 46.554 45.100 0.010 0.000 0.785 11 G HN 0.552 nan 8.290 nan 0.000 0.536 12 T N -0.731 113.828 114.554 0.010 0.000 3.058 12 T HA 0.211 4.559 4.350 -0.003 0.000 0.247 12 T C 0.630 175.336 174.700 0.009 0.000 0.987 12 T CA 0.399 62.506 62.100 0.012 0.000 1.062 12 T CB 0.489 69.364 68.868 0.011 0.000 1.048 12 T HN 0.502 nan 8.240 nan 0.000 0.468 13 K N 0.464 120.867 120.400 0.006 0.000 2.509 13 K HA 0.684 5.002 4.320 -0.003 0.000 0.266 13 K C -1.733 174.870 176.600 0.005 0.000 0.987 13 K CA -0.792 55.499 56.287 0.008 0.000 0.868 13 K CB 1.943 34.448 32.500 0.008 0.000 1.421 13 K HN -0.225 nan 8.250 nan 0.000 0.444 14 T N 1.597 116.157 114.554 0.011 0.000 2.812 14 T HA 0.378 4.726 4.350 -0.003 0.000 0.282 14 T C -1.291 173.420 174.700 0.017 0.000 0.990 14 T CA -0.761 61.346 62.100 0.012 0.000 0.960 14 T CB 1.058 69.938 68.868 0.020 0.000 0.948 14 T HN 0.443 nan 8.240 nan 0.000 0.438 15 K N 1.973 122.384 120.400 0.018 0.000 2.323 15 K HA 0.812 5.130 4.320 -0.003 0.000 0.259 15 K C -0.772 175.852 176.600 0.041 0.000 0.947 15 K CA -0.551 55.754 56.287 0.030 0.000 0.819 15 K CB 2.062 34.578 32.500 0.028 0.000 1.109 15 K HN 0.651 nan 8.250 nan 0.000 0.429 16 A N 1.873 124.724 122.820 0.052 0.000 2.435 16 A HA 0.780 5.098 4.320 -0.003 0.000 0.304 16 A C -1.470 176.170 177.584 0.093 0.000 1.064 16 A CA -0.821 51.255 52.037 0.064 0.000 0.727 16 A CB 1.741 20.768 19.000 0.045 0.000 1.284 16 A HN 0.475 nan 8.150 nan 0.000 0.415 17 V N 1.010 121.003 119.914 0.131 0.000 2.760 17 V HA 0.829 4.947 4.120 -0.003 0.000 0.309 17 V C -0.282 175.908 176.094 0.160 0.000 1.077 17 V CA 0.062 62.475 62.300 0.189 0.000 0.910 17 V CB 1.773 33.814 31.823 0.363 0.000 1.008 17 V HN 1.799 nan 8.190 nan 0.000 0.424 18 A N 5.636 128.431 122.820 -0.043 0.000 2.337 18 A HA 0.937 5.255 4.320 -0.003 0.000 0.329 18 A C -1.618 175.846 177.584 -0.200 0.000 1.146 18 A CA -0.418 51.586 52.037 -0.056 0.000 0.800 18 A CB 1.102 20.013 19.000 -0.148 0.000 1.220 18 A HN 0.923 nan 8.150 nan 0.000 0.472 19 Y N -0.013 120.287 120.300 -0.001 0.000 2.644 19 Y HA 0.385 4.933 4.550 -0.004 0.000 0.338 19 Y C 0.148 176.101 175.900 0.090 0.000 1.119 19 Y CA -0.712 57.425 58.100 0.062 0.000 1.060 19 Y CB 1.637 40.196 38.460 0.164 0.000 1.294 19 Y HN 0.701 nan 8.280 nan 0.000 0.472 20 D N -0.628 119.952 120.400 0.299 0.000 2.376 20 D HA 0.027 4.665 4.640 -0.003 0.000 0.268 20 D C 0.357 176.771 176.300 0.189 0.000 1.252 20 D CA -0.011 54.094 54.000 0.174 0.000 1.041 20 D CB 0.747 41.632 40.800 0.141 0.000 1.109 20 D HN 0.620 nan 8.370 nan 0.000 0.552 21 c N 0.036 118.654 118.600 0.029 0.000 2.906 21 c HA 0.205 4.773 4.570 -0.003 0.000 0.274 21 c C 0.464 174.517 174.090 -0.062 0.000 1.257 21 c CA -0.173 56.032 56.329 -0.208 0.000 1.695 21 c CB -0.767 41.620 42.510 -0.206 0.000 1.958 21 c HN 0.291 nan 8.230 nan 0.000 0.619 22 E N 0.387 120.648 120.200 0.102 0.000 2.499 22 E HA 0.232 4.580 4.350 -0.003 0.000 0.207 22 E C 1.329 178.057 176.600 0.213 0.000 1.034 22 E CA 0.575 57.054 56.400 0.131 0.000 1.098 22 E CB -0.002 29.748 29.700 0.083 0.000 1.148 22 E HN 0.648 nan 8.360 nan 0.000 0.447 23 G N 2.043 111.053 108.800 0.350 0.000 2.225 23 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.267 23 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.267 23 G C -0.121 175.007 174.900 0.380 0.000 1.024 23 G CA 0.358 45.643 45.100 0.309 0.000 0.784 23 G HN 0.351 nan 8.290 nan 0.000 0.507 24 N N -0.452 118.475 118.700 0.379 0.000 2.425 24 N HA 0.511 5.249 4.740 -0.003 0.000 0.268 24 N C -0.222 175.414 175.510 0.210 0.000 0.991 24 N CA -0.780 52.437 53.050 0.279 0.000 0.931 24 N CB 1.036 39.613 38.487 0.149 0.000 1.130 24 N HN 0.256 nan 8.380 nan 0.000 0.493 25 F N 3.425 123.298 119.950 -0.128 0.000 2.543 25 F HA 0.128 4.654 4.527 -0.002 0.000 0.375 25 F C 1.006 176.602 175.800 -0.340 0.000 1.075 25 F CA -0.245 57.356 58.000 -0.666 0.000 1.225 25 F CB 0.506 39.180 39.000 -0.545 0.000 1.099 25 F HN 0.551 nan 8.300 nan 0.000 0.561 26 I N 3.576 123.512 120.570 -1.056 0.000 3.616 26 I HA 0.646 4.814 4.170 -0.003 0.000 0.296 26 I C 0.548 176.086 176.117 -0.965 0.000 1.226 26 I CA 0.879 61.748 61.300 -0.718 0.000 1.394 26 I CB 0.244 38.022 38.000 -0.370 0.000 1.171 26 I HN 0.638 nan 8.210 nan 0.000 0.442 27 G N 0.574 108.485 108.800 -1.482 0.000 2.356 27 G HA2 0.540 4.498 3.960 -0.003 0.000 0.294 27 G HA3 0.540 4.498 3.960 -0.003 0.000 0.294 27 G C -2.020 172.600 174.900 -0.468 0.000 1.423 27 G CA -0.183 44.386 45.100 -0.885 0.000 0.806 27 G HN 0.451 nan 8.290 nan 0.000 0.527 28 E N -1.309 118.867 120.200 -0.040 0.000 2.393 28 E HA 0.844 5.192 4.350 -0.003 0.000 0.273 28 E C -0.102 176.525 176.600 0.045 0.000 0.918 28 E CA -0.641 55.816 56.400 0.095 0.000 0.773 28 E CB 1.786 31.630 29.700 0.241 0.000 1.275 28 E HN 1.566 nan 8.360 nan 0.000 0.451 29 G N -0.365 108.463 108.800 0.046 0.000 2.673 29 G HA2 0.587 4.545 3.960 -0.003 0.000 0.292 29 G HA3 0.587 4.545 3.960 -0.003 0.000 0.292 29 G C -1.193 173.726 174.900 0.032 0.000 1.450 29 G CA -0.407 44.710 45.100 0.028 0.000 0.837 29 G HN 1.086 nan 8.290 nan 0.000 0.505 30 S N -0.980 114.735 115.700 0.024 0.000 2.588 30 S HA 0.908 5.376 4.470 -0.003 0.000 0.275 30 S C -0.518 174.092 174.600 0.017 0.000 1.130 30 S CA -0.174 58.039 58.200 0.022 0.000 0.855 30 S CB 2.056 65.269 63.200 0.023 0.000 1.116 30 S HN 1.610 nan 8.310 nan 0.000 0.472 31 S N -0.161 115.549 115.700 0.016 0.000 2.843 31 S HA 0.820 5.288 4.470 -0.003 0.000 0.301 31 S C 0.414 175.023 174.600 0.015 0.000 1.206 31 S CA -0.217 57.992 58.200 0.015 0.000 0.875 31 S CB 0.659 63.868 63.200 0.015 0.000 1.248 31 S HN 1.470 nan 8.310 nan 0.000 0.555 32 G N 0.849 109.658 108.800 0.016 0.000 2.570 32 G HA2 0.485 4.443 3.960 -0.003 0.000 0.276 32 G HA3 0.485 4.443 3.960 -0.003 0.000 0.276 32 G C -2.787 172.125 174.900 0.019 0.000 1.346 32 G CA -1.110 44.000 45.100 0.016 0.000 1.034 32 G HN 0.535 nan 8.290 nan 0.000 0.512 33 P HA 0.111 nan 4.420 nan 0.000 0.265 33 P C 0.615 177.933 177.300 0.031 0.000 1.187 33 P CA 0.719 63.831 63.100 0.020 0.000 0.766 33 P CB 0.833 32.547 31.700 0.022 0.000 0.820 34 G N 1.752 110.565 108.800 0.022 0.000 3.192 34 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.239 34 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.239 34 G C 0.395 175.306 174.900 0.019 0.000 1.084 34 G CA 0.139 45.265 45.100 0.043 0.000 0.784 34 G HN 0.437 nan 8.290 nan 0.000 0.540 35 N N 1.244 119.937 118.700 -0.011 0.000 2.439 35 N HA 0.040 4.778 4.740 -0.003 0.000 0.243 35 N C 1.204 176.700 175.510 -0.023 0.000 1.088 35 N CA -0.843 52.171 53.050 -0.061 0.000 0.940 35 N CB 0.439 38.901 38.487 -0.042 0.000 1.180 35 N HN 0.419 nan 8.380 nan 0.000 0.505 36 Y N 2.742 122.954 120.300 -0.147 0.000 2.556 36 Y HA -0.118 4.430 4.550 -0.002 0.000 0.290 36 Y C 1.035 176.910 175.900 -0.042 0.000 1.149 36 Y CA 1.288 59.337 58.100 -0.085 0.000 1.329 36 Y CB -0.497 37.922 38.460 -0.068 0.000 0.975 36 Y HN 0.639 nan 8.280 nan 0.000 0.561 37 H N -0.397 118.396 119.070 -0.462 0.000 2.502 37 H HA -0.016 4.539 4.556 -0.003 0.000 0.283 37 H C 1.185 176.468 175.328 -0.075 0.000 1.015 37 H CA 0.825 56.652 56.048 -0.368 0.000 1.298 37 H CB 0.173 29.726 29.762 -0.348 0.000 1.411 37 H HN 0.362 nan 8.280 nan 0.000 0.556 38 N N -0.109 118.633 118.700 0.071 0.000 2.402 38 N HA -0.056 4.682 4.740 -0.003 0.000 0.174 38 N C 1.415 176.957 175.510 0.053 0.000 1.027 38 N CA 1.089 54.181 53.050 0.069 0.000 0.891 38 N CB 0.753 39.267 38.487 0.044 0.000 1.016 38 N HN 0.297 nan 8.380 nan 0.000 0.439 39 V N -4.481 115.470 119.914 0.061 0.000 3.398 39 V HA 0.639 4.757 4.120 -0.003 0.000 0.298 39 V C 0.561 176.706 176.094 0.084 0.000 1.496 39 V CA 0.007 62.343 62.300 0.061 0.000 1.044 39 V CB -0.013 31.840 31.823 0.049 0.000 0.880 39 V HN 0.190 nan 8.190 nan 0.000 0.443 40 G N 0.525 109.401 108.800 0.127 0.000 2.705 40 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.686 40 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.686 40 G C -0.301 174.705 174.900 0.176 0.000 1.285 40 G CA -0.128 45.069 45.100 0.162 0.000 0.800 40 G HN 0.499 nan 8.290 nan 0.000 0.611 41 L N 1.273 122.599 121.223 0.170 0.000 2.042 41 L HA -0.001 4.337 4.340 -0.003 0.000 0.210 41 L C 3.117 179.992 176.870 0.008 0.000 1.076 41 L CA 3.431 58.303 54.840 0.053 0.000 0.749 41 L CB -0.949 41.068 42.059 -0.069 0.000 0.893 41 L HN 0.872 nan 8.230 nan 0.000 0.432 42 T N -1.033 113.528 114.554 0.011 0.000 2.708 42 T HA -0.164 4.184 4.350 -0.003 0.000 0.266 42 T C 2.091 176.794 174.700 0.005 0.000 1.037 42 T CA 1.059 63.155 62.100 -0.007 0.000 1.146 42 T CB -0.116 68.751 68.868 -0.002 0.000 0.865 42 T HN 0.154 nan 8.240 nan 0.000 0.435 43 R N 0.980 121.498 120.500 0.029 0.000 2.066 43 R HA 0.162 4.500 4.340 -0.003 0.000 0.232 43 R C 2.722 179.047 176.300 0.042 0.000 1.131 43 R CA 1.414 57.533 56.100 0.032 0.000 0.955 43 R CB -1.183 29.140 30.300 0.039 0.000 0.851 43 R HN 0.427 nan 8.270 nan 0.000 0.432 44 A N 1.676 124.541 122.820 0.074 0.000 1.859 44 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 44 A C 2.159 179.793 177.584 0.084 0.000 1.198 44 A CA 1.546 53.648 52.037 0.110 0.000 0.629 44 A CB -0.571 18.552 19.000 0.206 0.000 0.830 44 A HN 0.155 nan 8.150 nan 0.000 0.446 45 I N -0.259 120.324 120.570 0.022 0.000 2.208 45 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 45 I C 2.437 178.532 176.117 -0.037 0.000 1.097 45 I CA 2.038 63.300 61.300 -0.065 0.000 1.363 45 I CB -1.463 36.441 38.000 -0.160 0.000 1.051 45 I HN 0.454 nan 8.210 nan 0.000 0.413 46 E N 1.537 121.724 120.200 -0.021 0.000 2.077 46 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 46 E C 1.925 178.524 176.600 -0.001 0.000 0.989 46 E CA 1.433 57.824 56.400 -0.015 0.000 0.800 46 E CB -0.071 29.624 29.700 -0.008 0.000 0.746 46 E HN 0.370 nan 8.360 nan 0.000 0.452 47 N N -0.001 118.707 118.700 0.013 0.000 2.106 47 N HA -0.096 4.641 4.740 -0.003 0.000 0.188 47 N C 1.966 177.488 175.510 0.021 0.000 1.029 47 N CA 1.273 54.335 53.050 0.019 0.000 0.848 47 N CB -0.266 38.238 38.487 0.028 0.000 1.007 47 N HN 0.264 nan 8.380 nan 0.000 0.423 48 I N 1.349 121.938 120.570 0.031 0.000 2.127 48 I HA -0.306 3.862 4.170 -0.003 0.000 0.241 48 I C 2.410 178.534 176.117 0.012 0.000 1.075 48 I CA 1.264 62.585 61.300 0.035 0.000 1.334 48 I CB -0.271 37.767 38.000 0.063 0.000 1.040 48 I HN 0.158 nan 8.210 nan 0.000 0.405 49 K N 1.410 121.806 120.400 -0.006 0.000 2.103 49 K HA -0.268 4.050 4.320 -0.003 0.000 0.207 49 K C 1.995 178.590 176.600 -0.008 0.000 1.048 49 K CA 1.978 58.255 56.287 -0.016 0.000 0.930 49 K CB -0.270 32.211 32.500 -0.032 0.000 0.716 49 K HN 0.368 nan 8.250 nan 0.000 0.444 50 E N -0.127 120.071 120.200 -0.004 0.000 2.047 50 E HA -0.168 4.180 4.350 -0.003 0.000 0.191 50 E C 1.938 178.539 176.600 0.002 0.000 0.987 50 E CA 1.032 57.431 56.400 -0.002 0.000 0.799 50 E CB -0.246 29.455 29.700 0.001 0.000 0.752 50 E HN 0.466 nan 8.360 nan 0.000 0.449 51 A N 0.693 123.518 122.820 0.008 0.000 1.908 51 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 51 A C 2.403 179.993 177.584 0.010 0.000 1.181 51 A CA 1.569 53.614 52.037 0.013 0.000 0.627 51 A CB -0.720 18.292 19.000 0.020 0.000 0.818 51 A HN 0.233 nan 8.150 nan 0.000 0.445 52 V N 0.308 120.227 119.914 0.009 0.000 2.261 52 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 52 V C 2.552 178.643 176.094 -0.005 0.000 1.047 52 V CA 2.384 64.688 62.300 0.007 0.000 1.015 52 V CB -0.684 31.143 31.823 0.008 0.000 0.642 52 V HN 0.722 nan 8.190 nan 0.000 0.446 53 K N -0.001 120.394 120.400 -0.009 0.000 2.074 53 K HA -0.203 4.115 4.320 -0.003 0.000 0.209 53 K C 2.082 178.670 176.600 -0.019 0.000 1.048 53 K CA 1.930 58.208 56.287 -0.015 0.000 0.926 53 K CB -0.261 32.230 32.500 -0.014 0.000 0.713 53 K HN 0.444 nan 8.250 nan 0.000 0.444 54 I N 0.828 121.389 120.570 -0.014 0.000 2.163 54 I HA -0.242 3.926 4.170 -0.003 0.000 0.240 54 I C 2.548 178.646 176.117 -0.031 0.000 1.081 54 I CA 1.245 62.535 61.300 -0.017 0.000 1.353 54 I CB -0.479 37.518 38.000 -0.005 0.000 1.054 54 I HN 0.261 nan 8.210 nan 0.000 0.407 55 A N 0.581 123.383 122.820 -0.029 0.000 1.972 55 A HA -0.106 4.212 4.320 -0.003 0.000 0.219 55 A C 2.348 179.870 177.584 -0.104 0.000 1.169 55 A CA 1.912 53.914 52.037 -0.059 0.000 0.635 55 A CB -0.614 18.370 19.000 -0.026 0.000 0.810 55 A HN 0.475 nan 8.150 nan 0.000 0.446 56 A N -1.737 121.042 122.820 -0.068 0.000 2.195 56 A HA 0.342 4.660 4.320 -0.003 0.000 0.210 56 A C 1.021 178.564 177.584 -0.068 0.000 1.165 56 A CA 0.791 52.785 52.037 -0.072 0.000 0.806 56 A CB -0.198 18.779 19.000 -0.038 0.000 0.847 56 A HN 0.431 nan 8.150 nan 0.000 0.482 57 K N -1.398 118.967 120.400 -0.059 0.000 3.071 57 K HA -0.163 4.155 4.320 -0.003 0.000 0.265 57 K C 0.561 177.138 176.600 -0.037 0.000 1.060 57 K CA 0.558 56.816 56.287 -0.048 0.000 0.767 57 K CB -1.814 30.650 32.500 -0.060 0.000 1.241 57 K HN 1.363 nan 8.250 nan 0.000 0.486 58 G N -0.845 107.936 108.800 -0.031 0.000 2.384 58 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.150 58 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.150 58 G C -1.648 173.239 174.900 -0.022 0.000 1.269 58 G CA -0.815 44.270 45.100 -0.025 0.000 1.094 58 G HN 0.002 nan 8.290 nan 0.000 0.467 59 E N 0.653 120.841 120.200 -0.020 0.000 2.319 59 E HA 0.635 4.983 4.350 -0.003 0.000 0.268 59 E C 0.250 176.841 176.600 -0.015 0.000 1.050 59 E CA 0.176 56.566 56.400 -0.017 0.000 0.878 59 E CB 1.690 31.381 29.700 -0.015 0.000 1.066 59 E HN 0.968 nan 8.360 nan 0.000 0.406 60 A N 1.845 124.659 122.820 -0.009 0.000 2.340 60 A HA 0.374 4.692 4.320 -0.003 0.000 0.331 60 A C 0.215 177.799 177.584 0.001 0.000 1.140 60 A CA -0.604 51.432 52.037 -0.002 0.000 0.801 60 A CB 0.829 19.833 19.000 0.007 0.000 1.234 60 A HN 0.456 nan 8.150 nan 0.000 0.469 61 D N -0.145 120.257 120.400 0.005 0.000 2.216 61 D HA 0.099 4.737 4.640 -0.003 0.000 0.208 61 D C 0.299 176.605 176.300 0.010 0.000 0.960 61 D CA 1.478 55.480 54.000 0.003 0.000 0.861 61 D CB 0.626 41.425 40.800 -0.002 0.000 0.985 61 D HN 0.313 nan 8.370 nan 0.000 0.493 62 V N 0.545 120.473 119.914 0.022 0.000 2.841 62 V HA 0.484 4.602 4.120 -0.003 0.000 0.310 62 V C -1.605 174.520 176.094 0.051 0.000 1.090 62 V CA -0.615 61.706 62.300 0.034 0.000 0.930 62 V CB 2.512 34.357 31.823 0.037 0.000 1.014 62 V HN -0.207 nan 8.190 nan 0.000 0.425 63 V N 5.465 125.410 119.914 0.051 0.000 2.569 63 V HA 0.785 4.903 4.120 -0.003 0.000 0.301 63 V C 0.466 176.601 176.094 0.068 0.000 1.044 63 V CA 0.043 62.378 62.300 0.058 0.000 0.874 63 V CB 1.638 33.486 31.823 0.041 0.000 1.002 63 V HN 1.129 nan 8.190 nan 0.000 0.424 64 G N 5.215 114.062 108.800 0.078 0.000 2.379 64 G HA2 0.782 4.740 3.960 -0.003 0.000 0.327 64 G HA3 0.782 4.740 3.960 -0.003 0.000 0.327 64 G C -0.664 174.275 174.900 0.064 0.000 1.145 64 G CA -0.649 44.499 45.100 0.079 0.000 0.905 64 G HN 0.786 nan 8.290 nan 0.000 0.466 65 M N 1.845 121.480 119.600 0.059 0.000 2.446 65 M HA 0.716 5.194 4.480 -0.003 0.000 0.294 65 M C -0.340 175.952 176.300 -0.013 0.000 1.158 65 M CA -0.931 54.389 55.300 0.033 0.000 0.899 65 M CB 2.521 35.158 32.600 0.061 0.000 1.687 65 M HN 0.533 nan 8.290 nan 0.000 0.455 66 G N 2.062 110.826 108.800 -0.059 0.000 2.335 66 G HA2 0.630 4.588 3.960 -0.003 0.000 0.316 66 G HA3 0.630 4.588 3.960 -0.003 0.000 0.316 66 G C -1.190 173.597 174.900 -0.188 0.000 1.129 66 G CA -0.642 44.377 45.100 -0.134 0.000 0.899 66 G HN 0.628 nan 8.290 nan 0.000 0.448 67 V N 1.729 121.471 119.914 -0.287 0.000 2.487 67 V HA 0.683 4.801 4.120 -0.003 0.000 0.298 67 V C 0.561 176.434 176.094 -0.370 0.000 1.028 67 V CA -1.051 61.030 62.300 -0.365 0.000 0.860 67 V CB 1.357 32.800 31.823 -0.634 0.000 0.991 67 V HN 1.066 nan 8.190 nan 0.000 0.427 68 A N 3.116 125.766 122.820 -0.284 0.000 2.401 68 A HA 0.668 4.986 4.320 -0.003 0.000 0.259 68 A C 1.344 178.830 177.584 -0.163 0.000 1.103 68 A CA 0.640 52.560 52.037 -0.196 0.000 0.789 68 A CB 0.195 19.121 19.000 -0.123 0.000 1.035 68 A HN 2.187 nan 8.150 nan 0.000 0.491 69 G N 0.753 109.533 108.800 -0.033 0.000 2.213 69 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.226 69 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.226 69 G C 0.153 175.017 174.900 -0.059 0.000 0.992 69 G CA 0.047 45.123 45.100 -0.039 0.000 0.632 69 G HN 0.835 nan 8.290 nan 0.000 0.511 70 L N 2.118 123.259 121.223 -0.137 0.000 2.395 70 L HA 0.337 4.675 4.340 -0.003 0.000 0.268 70 L C -0.089 176.787 176.870 0.010 0.000 1.223 70 L CA -0.168 54.506 54.840 -0.277 0.000 1.093 70 L CB 0.288 41.863 42.059 -0.806 0.000 1.349 70 L HN 0.043 nan 8.230 nan 0.000 0.427 71 D N 0.724 121.201 120.400 0.129 0.000 2.501 71 D HA 0.123 4.761 4.640 -0.003 0.000 0.224 71 D C 0.303 176.712 176.300 0.182 0.000 1.202 71 D CA 0.283 54.355 54.000 0.120 0.000 0.829 71 D CB 0.886 41.738 40.800 0.086 0.000 1.023 71 D HN 0.474 nan 8.370 nan 0.000 0.499 72 S N -0.789 115.093 115.700 0.302 0.000 2.586 72 S HA 0.150 4.618 4.470 -0.003 0.000 0.277 72 S C 0.829 175.685 174.600 0.427 0.000 1.131 72 S CA -0.942 57.441 58.200 0.306 0.000 0.848 72 S CB 1.859 65.229 63.200 0.284 0.000 1.091 72 S HN -0.027 nan 8.310 nan 0.000 0.453 73 K N 0.776 121.363 120.400 0.311 0.000 2.127 73 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 73 K C 1.565 178.387 176.600 0.369 0.000 1.047 73 K CA 1.785 58.239 56.287 0.279 0.000 0.927 73 K CB -0.700 31.899 32.500 0.165 0.000 0.716 73 K HN 0.442 nan 8.250 nan 0.000 0.450 74 F N 3.407 123.479 119.950 0.202 0.000 2.065 74 F HA -0.236 4.290 4.527 -0.003 0.000 0.298 74 F C 1.704 177.646 175.800 0.236 0.000 1.112 74 F CA 1.973 60.087 58.000 0.190 0.000 1.212 74 F CB -0.442 38.659 39.000 0.168 0.000 0.975 74 F HN 0.067 nan 8.300 nan 0.000 0.476 75 D N -0.644 119.917 120.400 0.269 0.000 2.123 75 D HA -0.256 4.382 4.640 -0.003 0.000 0.196 75 D C 2.166 178.472 176.300 0.011 0.000 0.992 75 D CA 1.811 55.899 54.000 0.147 0.000 0.833 75 D CB -0.940 40.011 40.800 0.252 0.000 0.954 75 D HN 0.444 nan 8.370 nan 0.000 0.455 76 W N 1.714 123.040 121.300 0.044 0.000 2.363 76 W HA -0.076 4.581 4.660 -0.004 0.000 0.296 76 W C 2.506 179.031 176.519 0.010 0.000 1.212 76 W CA 0.750 58.123 57.345 0.045 0.000 1.260 76 W CB -0.300 29.191 29.460 0.053 0.000 1.131 76 W HN 0.080 nan 8.180 nan 0.000 0.530 77 E N -0.239 120.075 120.200 0.190 0.000 2.072 77 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 77 E C 1.662 178.217 176.600 -0.075 0.000 0.985 77 E CA 1.358 57.796 56.400 0.063 0.000 0.801 77 E CB -0.532 29.204 29.700 0.060 0.000 0.750 77 E HN 0.505 nan 8.360 nan 0.000 0.452 78 N N -0.192 118.366 118.700 -0.236 0.000 2.216 78 N HA -0.118 4.620 4.740 -0.003 0.000 0.183 78 N C 1.617 176.937 175.510 -0.317 0.000 1.017 78 N CA 0.705 53.538 53.050 -0.361 0.000 0.861 78 N CB -0.050 38.058 38.487 -0.632 0.000 0.986 78 N HN 0.049 nan 8.380 nan 0.000 0.428 79 F N 1.497 121.181 119.950 -0.444 0.000 2.262 79 F HA 0.067 4.592 4.527 -0.002 0.000 0.292 79 F C 2.333 177.999 175.800 -0.223 0.000 1.081 79 F CA 0.814 58.573 58.000 -0.402 0.000 1.355 79 F CB -0.467 38.251 39.000 -0.469 0.000 1.069 79 F HN -0.170 nan 8.300 nan 0.000 0.506 80 T N 2.192 116.787 114.554 0.068 0.000 2.653 80 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 80 T C -0.601 174.047 174.700 -0.088 0.000 1.035 80 T CA 2.316 64.451 62.100 0.058 0.000 1.154 80 T CB -1.328 67.665 68.868 0.207 0.000 0.862 80 T HN 0.189 nan 8.240 nan 0.000 0.441 81 P HA -0.016 nan 4.420 nan 0.000 0.215 81 P C 1.564 178.764 177.300 -0.167 0.000 1.157 81 P CA 0.980 64.018 63.100 -0.104 0.000 0.868 81 P CB -0.203 31.445 31.700 -0.088 0.000 0.788 82 L N -1.206 119.861 121.223 -0.260 0.000 2.056 82 L HA -0.114 4.224 4.340 -0.003 0.000 0.207 82 L C 2.489 179.151 176.870 -0.347 0.000 1.078 82 L CA 1.535 56.199 54.840 -0.293 0.000 0.749 82 L CB -1.309 40.543 42.059 -0.345 0.000 0.901 82 L HN -0.068 nan 8.230 nan 0.000 0.433 83 A N -0.560 121.937 122.820 -0.538 0.000 2.019 83 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 83 A C 2.407 179.865 177.584 -0.211 0.000 1.164 83 A CA 1.737 53.487 52.037 -0.478 0.000 0.644 83 A CB -0.469 18.119 19.000 -0.686 0.000 0.805 83 A HN 0.378 nan 8.150 nan 0.000 0.449 84 S N -0.228 115.377 115.700 -0.158 0.000 2.515 84 S HA 0.058 4.526 4.470 -0.003 0.000 0.231 84 S C 1.435 175.994 174.600 -0.069 0.000 0.987 84 S CA 0.669 58.824 58.200 -0.074 0.000 0.936 84 S CB -0.286 62.887 63.200 -0.045 0.000 0.766 84 S HN 0.551 nan 8.310 nan 0.000 0.528 85 L N 1.183 122.348 121.223 -0.096 0.000 2.418 85 L HA 0.146 4.484 4.340 -0.003 0.000 0.218 85 L C 2.164 178.996 176.870 -0.063 0.000 1.125 85 L CA 0.490 55.285 54.840 -0.075 0.000 0.835 85 L CB -0.521 41.485 42.059 -0.088 0.000 0.953 85 L HN 0.410 nan 8.230 nan 0.000 0.454 86 I N -1.702 118.826 120.570 -0.069 0.000 2.614 86 I HA 0.092 4.260 4.170 -0.003 0.000 0.258 86 I C 0.885 176.984 176.117 -0.029 0.000 1.189 86 I CA 0.508 61.778 61.300 -0.050 0.000 1.462 86 I CB -0.050 37.919 38.000 -0.051 0.000 1.092 86 I HN 0.075 nan 8.210 nan 0.000 0.442 87 A N 0.236 123.042 122.820 -0.022 0.000 2.606 87 A HA 0.615 4.933 4.320 -0.003 0.000 0.293 87 A C -2.243 175.336 177.584 -0.008 0.000 1.082 87 A CA -1.038 50.993 52.037 -0.011 0.000 0.685 87 A CB 0.613 19.613 19.000 0.000 0.000 1.284 87 A HN -0.053 nan 8.150 nan 0.000 0.408 88 P HA -0.125 nan 4.420 nan 0.000 0.216 88 P C 0.162 177.464 177.300 0.002 0.000 1.150 88 P CA 1.669 64.767 63.100 -0.004 0.000 0.843 88 P CB 0.194 31.891 31.700 -0.004 0.000 0.787 89 K N -0.266 120.139 120.400 0.008 0.000 2.463 89 K HA 0.479 4.797 4.320 -0.003 0.000 0.255 89 K C -1.755 174.861 176.600 0.027 0.000 0.942 89 K CA -0.748 55.550 56.287 0.018 0.000 0.814 89 K CB 1.250 33.761 32.500 0.018 0.000 1.122 89 K HN -0.314 nan 8.250 nan 0.000 0.425 90 V N 5.806 125.740 119.914 0.034 0.000 2.686 90 V HA 0.531 4.649 4.120 -0.003 0.000 0.306 90 V C -0.848 175.289 176.094 0.070 0.000 1.065 90 V CA -0.891 61.436 62.300 0.046 0.000 0.894 90 V CB 1.668 33.508 31.823 0.029 0.000 1.004 90 V HN 0.657 nan 8.190 nan 0.000 0.424 91 I N 4.895 125.517 120.570 0.086 0.000 2.404 91 I HA 0.619 4.787 4.170 -0.003 0.000 0.293 91 I C -0.467 175.728 176.117 0.130 0.000 0.992 91 I CA -0.779 60.587 61.300 0.111 0.000 1.149 91 I CB 1.538 39.603 38.000 0.108 0.000 1.315 91 I HN 0.427 nan 8.210 nan 0.000 0.446 92 I N 5.183 125.863 120.570 0.184 0.000 2.436 92 I HA 0.434 4.602 4.170 -0.003 0.000 0.289 92 I C -0.163 176.122 176.117 0.279 0.000 1.010 92 I CA -0.476 60.941 61.300 0.194 0.000 1.098 92 I CB 1.968 40.104 38.000 0.226 0.000 1.266 92 I HN 0.494 nan 8.210 nan 0.000 0.434 93 Q N 3.504 123.387 119.800 0.139 0.000 2.544 93 Q HA 0.391 4.729 4.340 -0.003 0.000 0.291 93 Q C -0.898 175.111 176.000 0.015 0.000 1.068 93 Q CA -0.762 55.154 55.803 0.188 0.000 0.785 93 Q CB 2.426 31.181 28.738 0.029 0.000 1.481 93 Q HN 0.597 nan 8.270 nan 0.000 0.430 94 H N 1.642 120.689 119.070 -0.039 0.000 2.690 94 H HA -0.021 4.533 4.556 -0.004 0.000 0.365 94 H C 0.467 175.685 175.328 -0.183 0.000 1.142 94 H CA 0.234 56.199 56.048 -0.138 0.000 1.417 94 H CB 1.151 30.876 29.762 -0.061 0.000 1.446 94 H HN 0.686 nan 8.280 nan 0.000 0.599 95 D N 2.687 122.634 120.400 -0.754 0.000 2.264 95 D HA -0.103 4.535 4.640 -0.003 0.000 0.208 95 D C 1.897 177.933 176.300 -0.441 0.000 0.966 95 D CA 0.993 54.685 54.000 -0.514 0.000 0.864 95 D CB -0.752 39.792 40.800 -0.426 0.000 0.933 95 D HN 0.695 nan 8.370 nan 0.000 0.499 96 G N 0.768 109.241 108.800 -0.546 0.000 2.422 96 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.218 96 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.218 96 G C 1.842 176.587 174.900 -0.258 0.000 1.140 96 G CA 0.952 45.926 45.100 -0.211 0.000 0.775 96 G HN 0.301 nan 8.290 nan 0.000 0.545 97 V N 2.327 122.005 119.914 -0.394 0.000 2.261 97 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 97 V C 2.827 178.609 176.094 -0.521 0.000 1.047 97 V CA 1.885 63.769 62.300 -0.693 0.000 1.015 97 V CB -0.623 30.687 31.823 -0.855 0.000 0.642 97 V HN 0.627 nan 8.190 nan 0.000 0.446 98 I N -0.144 120.251 120.570 -0.292 0.000 2.361 98 I HA -0.090 4.078 4.170 -0.003 0.000 0.251 98 I C 2.421 178.479 176.117 -0.099 0.000 1.133 98 I CA 1.768 62.988 61.300 -0.134 0.000 1.413 98 I CB -0.747 37.201 38.000 -0.087 0.000 1.073 98 I HN 0.141 nan 8.210 nan 0.000 0.424 99 A N 1.617 124.359 122.820 -0.130 0.000 1.902 99 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 99 A C 2.284 179.820 177.584 -0.081 0.000 1.181 99 A CA 1.914 53.900 52.037 -0.086 0.000 0.623 99 A CB -0.838 18.120 19.000 -0.071 0.000 0.818 99 A HN 0.532 nan 8.150 nan 0.000 0.443 100 L N -1.152 120.014 121.223 -0.094 0.000 2.044 100 L HA 0.056 4.393 4.340 -0.003 0.000 0.205 100 L C 2.210 179.135 176.870 0.092 0.000 1.075 100 L CA 1.716 56.533 54.840 -0.037 0.000 0.747 100 L CB -0.700 41.358 42.059 -0.001 0.000 0.903 100 L HN 0.454 nan 8.230 nan 0.000 0.435 101 F N -0.495 119.425 119.950 -0.050 0.000 2.333 101 F HA -0.180 4.345 4.527 -0.004 0.000 0.300 101 F C 2.386 178.133 175.800 -0.088 0.000 1.083 101 F CA 0.152 58.130 58.000 -0.035 0.000 1.395 101 F CB -0.324 38.675 39.000 -0.001 0.000 1.056 101 F HN 0.305 nan 8.300 nan 0.000 0.529 102 A N -0.035 122.827 122.820 0.069 0.000 2.019 102 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 102 A C 2.049 179.579 177.584 -0.089 0.000 1.164 102 A CA 1.452 53.473 52.037 -0.026 0.000 0.644 102 A CB -0.250 18.721 19.000 -0.049 0.000 0.805 102 A HN 0.239 nan 8.150 nan 0.000 0.449 103 E N -1.715 118.382 120.200 -0.173 0.000 2.094 103 E HA -0.030 4.318 4.350 -0.003 0.000 0.193 103 E C 1.846 178.318 176.600 -0.213 0.000 0.950 103 E CA 1.323 57.529 56.400 -0.325 0.000 0.842 103 E CB -0.998 28.156 29.700 -0.910 0.000 0.816 103 E HN 0.394 nan 8.360 nan 0.000 0.465 104 T N 1.086 115.556 114.554 -0.141 0.000 3.160 104 T HA 0.059 4.407 4.350 -0.003 0.000 0.257 104 T C 1.109 175.796 174.700 -0.023 0.000 1.147 104 T CA 0.099 62.203 62.100 0.008 0.000 1.064 104 T CB -0.375 68.593 68.868 0.166 0.000 0.949 104 T HN 0.182 nan 8.240 nan 0.000 0.526 105 L N -0.540 120.652 121.223 -0.052 0.000 4.312 105 L HA -0.307 4.031 4.340 -0.003 0.000 0.427 105 L C 1.266 177.945 176.870 -0.317 0.000 1.149 105 L CA 0.522 55.287 54.840 -0.125 0.000 0.978 105 L CB -2.289 39.715 42.059 -0.091 0.000 1.963 105 L HN 0.537 nan 8.230 nan 0.000 0.970 106 G N -2.502 105.928 108.800 -0.617 0.000 2.255 106 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.196 106 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.196 106 G C 0.196 174.859 174.900 -0.395 0.000 0.998 106 G CA 0.056 44.447 45.100 -1.182 0.000 0.656 106 G HN 0.271 nan 8.290 nan 0.000 0.490 107 E N 1.244 121.388 120.200 -0.092 0.000 2.369 107 E HA 0.423 4.771 4.350 -0.003 0.000 0.255 107 E C -2.253 174.473 176.600 0.209 0.000 1.172 107 E CA -1.717 54.711 56.400 0.046 0.000 0.932 107 E CB 0.244 29.960 29.700 0.026 0.000 1.040 107 E HN 0.142 nan 8.360 nan 0.000 0.454 108 P HA 0.209 nan 4.420 nan 0.000 0.268 108 P C -0.353 177.072 177.300 0.207 0.000 1.208 108 P CA 0.422 63.570 63.100 0.080 0.000 0.777 108 P CB 0.551 32.213 31.700 -0.063 0.000 0.875 109 G N -0.609 108.343 108.800 0.254 0.000 2.320 109 G HA2 0.383 4.341 3.960 -0.003 0.000 0.297 109 G HA3 0.383 4.341 3.960 -0.003 0.000 0.297 109 G C -2.101 172.969 174.900 0.284 0.000 1.344 109 G CA -0.507 44.760 45.100 0.278 0.000 0.851 109 G HN 0.393 nan 8.290 nan 0.000 0.567 110 V N -0.323 119.755 119.914 0.273 0.000 2.638 110 V HA 0.787 4.905 4.120 -0.003 0.000 0.306 110 V C -0.466 175.790 176.094 0.270 0.000 1.052 110 V CA -0.783 61.658 62.300 0.236 0.000 0.885 110 V CB 1.530 33.456 31.823 0.172 0.000 0.999 110 V HN 1.179 nan 8.190 nan 0.000 0.424 111 V N 5.756 125.806 119.914 0.226 0.000 2.823 111 V HA 0.726 4.844 4.120 -0.003 0.000 0.312 111 V C -0.938 175.259 176.094 0.172 0.000 1.072 111 V CA -0.337 62.088 62.300 0.209 0.000 0.937 111 V CB 2.462 34.374 31.823 0.148 0.000 1.013 111 V HN 0.622 nan 8.190 nan 0.000 0.430 112 V N 7.472 127.483 119.914 0.162 0.000 2.417 112 V HA 0.543 4.661 4.120 -0.003 0.000 0.291 112 V C -0.148 176.069 176.094 0.206 0.000 1.024 112 V CA -0.417 62.002 62.300 0.198 0.000 0.861 112 V CB 1.567 33.532 31.823 0.237 0.000 0.985 112 V HN 0.701 nan 8.190 nan 0.000 0.436 113 I N 3.955 124.639 120.570 0.189 0.000 2.378 113 I HA 0.706 4.874 4.170 -0.003 0.000 0.291 113 I C 0.178 176.380 176.117 0.141 0.000 0.992 113 I CA -0.515 60.882 61.300 0.161 0.000 1.154 113 I CB 1.857 39.900 38.000 0.071 0.000 1.315 113 I HN 0.684 nan 8.210 nan 0.000 0.448 114 A N 5.189 128.066 122.820 0.096 0.000 2.763 114 A HA 0.764 5.082 4.320 -0.003 0.000 0.325 114 A C -0.034 177.465 177.584 -0.143 0.000 1.209 114 A CA -0.306 51.667 52.037 -0.108 0.000 0.764 114 A CB 0.581 19.293 19.000 -0.480 0.000 1.120 114 A HN 0.851 nan 8.150 nan 0.000 0.463 115 G N -0.077 108.691 108.800 -0.054 0.000 3.356 115 G HA2 0.414 4.372 3.960 -0.003 0.000 0.178 115 G HA3 0.414 4.372 3.960 -0.003 0.000 0.178 115 G C 0.897 175.791 174.900 -0.009 0.000 1.130 115 G CA 0.680 45.754 45.100 -0.043 0.000 0.800 115 G HN 0.283 nan 8.290 nan 0.000 0.669 116 T N 0.368 114.935 114.554 0.021 0.000 2.720 116 T HA 0.123 4.471 4.350 -0.003 0.000 0.268 116 T C 1.204 175.973 174.700 0.115 0.000 1.037 116 T CA 1.677 63.818 62.100 0.067 0.000 1.144 116 T CB -0.405 68.497 68.868 0.056 0.000 0.864 116 T HN 0.690 nan 8.240 nan 0.000 0.444 117 G N 0.027 108.879 108.800 0.086 0.000 3.175 117 G HA2 0.616 4.574 3.960 -0.003 0.000 0.255 117 G HA3 0.616 4.574 3.960 -0.003 0.000 0.255 117 G C -0.998 173.952 174.900 0.083 0.000 1.352 117 G CA -0.224 44.942 45.100 0.110 0.000 1.037 117 G HN 0.456 nan 8.290 nan 0.000 0.556 118 S N -2.634 113.121 115.700 0.092 0.000 2.607 118 S HA 0.803 5.271 4.470 -0.003 0.000 0.273 118 S C -1.436 173.227 174.600 0.105 0.000 1.148 118 S CA -0.627 57.626 58.200 0.088 0.000 0.833 118 S CB 1.845 65.096 63.200 0.085 0.000 1.130 118 S HN 1.800 nan 8.310 nan 0.000 0.470 119 V N 0.394 120.382 119.914 0.124 0.000 3.236 119 V HA 0.666 4.784 4.120 -0.003 0.000 0.287 119 V C -1.970 174.219 176.094 0.160 0.000 1.491 119 V CA -0.523 61.862 62.300 0.142 0.000 1.037 119 V CB 2.034 33.969 31.823 0.186 0.000 1.160 119 V HN 1.103 nan 8.190 nan 0.000 0.453 120 V N 4.401 124.412 119.914 0.161 0.000 2.407 120 V HA 0.648 4.766 4.120 -0.003 0.000 0.291 120 V C -0.385 175.810 176.094 0.168 0.000 1.018 120 V CA -0.343 62.065 62.300 0.179 0.000 0.842 120 V CB 1.474 33.413 31.823 0.193 0.000 0.996 120 V HN 0.923 nan 8.190 nan 0.000 0.426 121 E N 2.927 123.225 120.200 0.164 0.000 2.293 121 E HA 0.787 5.135 4.350 -0.003 0.000 0.270 121 E C -0.340 176.372 176.600 0.187 0.000 0.879 121 E CA -0.471 56.025 56.400 0.160 0.000 0.756 121 E CB 2.391 32.168 29.700 0.128 0.000 1.208 121 E HN 0.799 nan 8.360 nan 0.000 0.428 122 G N 2.123 111.065 108.800 0.237 0.000 2.680 122 G HA2 0.405 4.363 3.960 -0.003 0.000 0.290 122 G HA3 0.405 4.363 3.960 -0.003 0.000 0.290 122 G C -2.134 173.036 174.900 0.450 0.000 1.355 122 G CA -0.613 44.661 45.100 0.290 0.000 0.903 122 G HN 0.500 nan 8.290 nan 0.000 0.474 123 Y N 0.911 121.366 120.300 0.259 0.000 2.361 123 Y HA 0.335 4.883 4.550 -0.003 0.000 0.337 123 Y C 0.296 176.243 175.900 0.078 0.000 0.965 123 Y CA -1.177 57.034 58.100 0.185 0.000 1.091 123 Y CB 2.014 40.678 38.460 0.340 0.000 1.182 123 Y HN 0.467 nan 8.280 nan 0.000 0.450 124 N N 3.222 121.846 118.700 -0.127 0.000 2.398 124 N HA 0.115 4.853 4.740 -0.003 0.000 0.188 124 N C 1.257 176.444 175.510 -0.539 0.000 1.122 124 N CA 1.084 53.986 53.050 -0.246 0.000 0.866 124 N CB 0.815 39.232 38.487 -0.117 0.000 0.970 124 N HN 1.067 nan 8.380 nan 0.000 0.462 125 G N 1.156 109.130 108.800 -1.377 0.000 2.195 125 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.246 125 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.246 125 G C 0.979 175.505 174.900 -0.623 0.000 0.984 125 G CA 0.916 45.300 45.100 -1.194 0.000 0.633 125 G HN 0.556 nan 8.290 nan 0.000 0.525 126 K N -0.094 120.074 120.400 -0.385 0.000 2.493 126 K HA 0.415 4.733 4.320 -0.003 0.000 0.201 126 K C 0.637 177.276 176.600 0.064 0.000 1.355 126 K CA 0.625 56.878 56.287 -0.057 0.000 0.953 126 K CB 0.434 32.891 32.500 -0.072 0.000 1.316 126 K HN 0.595 nan 8.250 nan 0.000 0.522 127 E N 0.418 120.652 120.200 0.058 0.000 2.433 127 E HA 0.373 4.721 4.350 -0.003 0.000 0.278 127 E C -1.503 175.101 176.600 0.007 0.000 0.976 127 E CA -1.027 55.371 56.400 -0.004 0.000 0.793 127 E CB 1.204 30.918 29.700 0.024 0.000 1.311 127 E HN -0.090 nan 8.360 nan 0.000 0.460 128 F N 0.903 120.962 119.950 0.182 0.000 2.420 128 F HA 0.477 5.001 4.527 -0.004 0.000 0.342 128 F C -0.134 175.723 175.800 0.095 0.000 1.113 128 F CA -0.616 57.461 58.000 0.127 0.000 1.059 128 F CB 1.219 40.219 39.000 0.001 0.000 1.128 128 F HN 0.261 nan 8.300 nan 0.000 0.475 129 L N 3.885 125.291 121.223 0.305 0.000 2.354 129 L HA 0.768 5.106 4.340 -0.003 0.000 0.269 129 L C -0.465 176.513 176.870 0.180 0.000 1.005 129 L CA -1.029 53.928 54.840 0.195 0.000 0.819 129 L CB 2.590 44.741 42.059 0.154 0.000 1.311 129 L HN 0.676 nan 8.230 nan 0.000 0.423 130 R N 1.287 121.871 120.500 0.140 0.000 2.739 130 R HA 0.852 5.190 4.340 -0.003 0.000 0.271 130 R C -2.237 174.137 176.300 0.123 0.000 1.010 130 R CA -0.722 55.452 56.100 0.124 0.000 0.897 130 R CB 2.350 32.691 30.300 0.069 0.000 1.236 130 R HN 0.361 nan 8.270 nan 0.000 0.466 131 V N 2.381 122.372 119.914 0.128 0.000 2.789 131 V HA 0.781 4.899 4.120 -0.003 0.000 0.311 131 V C 0.320 176.461 176.094 0.078 0.000 1.073 131 V CA 0.773 63.137 62.300 0.107 0.000 0.921 131 V CB 1.288 33.199 31.823 0.147 0.000 1.009 131 V HN 1.292 nan 8.190 nan 0.000 0.426 132 G N 4.319 113.144 108.800 0.042 0.000 2.601 132 G HA2 0.284 4.242 3.960 -0.003 0.000 0.252 132 G HA3 0.284 4.242 3.960 -0.003 0.000 0.252 132 G C 1.006 175.934 174.900 0.047 0.000 1.294 132 G CA 0.229 45.351 45.100 0.037 0.000 0.912 132 G HN 2.655 nan 8.290 nan 0.000 0.574 133 G N -1.907 106.931 108.800 0.062 0.000 2.295 133 G HA2 -0.031 3.926 3.960 -0.003 0.000 0.287 133 G HA3 -0.031 3.926 3.960 -0.003 0.000 0.287 133 G C 0.553 175.479 174.900 0.043 0.000 1.055 133 G CA 1.254 46.403 45.100 0.082 0.000 0.922 133 G HN 1.325 nan 8.290 nan 0.000 0.503 134 R N -0.161 120.342 120.500 0.006 0.000 2.727 134 R HA 0.511 4.849 4.340 -0.003 0.000 0.410 134 R C 0.975 177.208 176.300 -0.112 0.000 1.101 134 R CA 0.241 56.315 56.100 -0.042 0.000 1.045 134 R CB 0.195 30.463 30.300 -0.053 0.000 1.380 134 R HN 1.812 nan 8.270 nan 0.000 0.587 135 G N 0.997 109.746 108.800 -0.085 0.000 2.662 135 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.686 135 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.686 135 G C 0.556 175.356 174.900 -0.167 0.000 1.271 135 G CA -0.323 44.668 45.100 -0.181 0.000 0.816 135 G HN 0.290 nan 8.290 nan 0.000 0.608 136 W N 0.520 121.688 121.300 -0.220 0.000 2.436 136 W HA 0.110 4.767 4.660 -0.004 0.000 0.284 136 W C 1.681 178.094 176.519 -0.176 0.000 1.225 136 W CA 1.381 58.528 57.345 -0.329 0.000 1.271 136 W CB -0.681 28.218 29.460 -0.935 0.000 1.114 136 W HN 0.608 nan 8.180 nan 0.000 0.559 137 L N 1.564 122.331 121.223 -0.760 0.000 2.068 137 L HA 0.042 4.380 4.340 -0.003 0.000 0.204 137 L C 2.489 179.230 176.870 -0.216 0.000 1.076 137 L CA 1.746 56.270 54.840 -0.527 0.000 0.753 137 L CB -0.945 40.553 42.059 -0.935 0.000 0.910 137 L HN -0.100 nan 8.230 nan 0.000 0.439 138 L N -1.470 119.603 121.223 -0.250 0.000 2.162 138 L HA 0.039 4.377 4.340 -0.003 0.000 0.205 138 L C 1.531 178.377 176.870 -0.040 0.000 1.086 138 L CA 0.794 55.557 54.840 -0.129 0.000 0.778 138 L CB -0.419 41.549 42.059 -0.151 0.000 0.928 138 L HN 0.502 nan 8.230 nan 0.000 0.446 139 S N -3.225 112.464 115.700 -0.018 0.000 4.341 139 S HA 0.252 4.720 4.470 -0.003 0.000 0.220 139 S C -0.409 174.265 174.600 0.124 0.000 1.133 139 S CA -0.265 57.962 58.200 0.045 0.000 1.679 139 S CB 0.917 64.126 63.200 0.015 0.000 1.237 139 S HN 0.106 nan 8.310 nan 0.000 0.744 140 D N 1.863 122.325 120.400 0.104 0.000 2.800 140 D HA -0.071 4.567 4.640 -0.003 0.000 0.232 140 D C -1.264 175.122 176.300 0.143 0.000 1.137 140 D CA 1.071 55.160 54.000 0.148 0.000 0.718 140 D CB -1.945 38.981 40.800 0.210 0.000 1.084 140 D HN 0.465 nan 8.370 nan 0.000 0.432 141 D N -0.069 120.327 120.400 -0.007 0.000 2.472 141 D HA 0.357 4.995 4.640 -0.003 0.000 0.237 141 D C 1.799 177.845 176.300 -0.425 0.000 1.141 141 D CA 1.619 55.403 54.000 -0.359 0.000 0.875 141 D CB 0.395 41.016 40.800 -0.298 0.000 1.192 141 D HN 0.361 nan 8.370 nan 0.000 0.450 142 G N 1.673 109.908 108.800 -0.941 0.000 2.212 142 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.267 142 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.267 142 G C 0.541 175.453 174.900 0.021 0.000 1.002 142 G CA 1.013 45.889 45.100 -0.374 0.000 0.729 142 G HN 0.718 nan 8.290 nan 0.000 0.517 143 S N -1.140 114.622 115.700 0.103 0.000 2.655 143 S HA 0.776 5.244 4.470 -0.003 0.000 0.265 143 S C 1.773 176.467 174.600 0.156 0.000 1.240 143 S CA 0.364 58.633 58.200 0.116 0.000 0.986 143 S CB 1.700 65.017 63.200 0.195 0.000 0.985 143 S HN 1.527 nan 8.310 nan 0.000 0.562 144 A N 0.107 122.970 122.820 0.072 0.000 1.930 144 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 144 A C 1.938 179.600 177.584 0.130 0.000 1.175 144 A CA 1.482 53.550 52.037 0.052 0.000 0.627 144 A CB -1.381 17.619 19.000 0.000 0.000 0.815 144 A HN 1.002 nan 8.150 nan 0.000 0.443 145 Y N -1.554 118.801 120.300 0.092 0.000 2.200 145 Y HA -0.211 4.337 4.550 -0.003 0.000 0.290 145 Y C 2.158 178.144 175.900 0.143 0.000 1.137 145 Y CA 1.927 60.077 58.100 0.084 0.000 1.163 145 Y CB -0.443 38.071 38.460 0.090 0.000 0.988 145 Y HN 0.500 nan 8.280 nan 0.000 0.518 146 W N 0.245 121.668 121.300 0.206 0.000 2.335 146 W HA -0.247 4.411 4.660 -0.004 0.000 0.311 146 W C 2.162 178.677 176.519 -0.006 0.000 1.213 146 W CA 2.853 60.280 57.345 0.137 0.000 1.274 146 W CB -0.629 28.928 29.460 0.162 0.000 1.148 146 W HN -0.083 nan 8.180 nan 0.000 0.498 147 V N 1.131 121.282 119.914 0.395 0.000 2.295 147 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 147 V C 2.469 178.515 176.094 -0.080 0.000 1.049 147 V CA 2.161 64.587 62.300 0.209 0.000 1.024 147 V CB -1.730 30.229 31.823 0.227 0.000 0.648 147 V HN 0.448 nan 8.190 nan 0.000 0.447 148 G N -0.363 108.361 108.800 -0.126 0.000 2.440 148 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.218 148 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.218 148 G C 1.710 176.424 174.900 -0.311 0.000 1.154 148 G CA 1.076 46.048 45.100 -0.213 0.000 0.767 148 G HN 0.472 nan 8.290 nan 0.000 0.552 149 R N 0.226 120.454 120.500 -0.453 0.000 2.075 149 R HA -0.042 4.296 4.340 -0.003 0.000 0.232 149 R C 2.467 178.557 176.300 -0.351 0.000 1.126 149 R CA 1.280 57.123 56.100 -0.428 0.000 0.963 149 R CB -0.159 29.848 30.300 -0.490 0.000 0.858 149 R HN 0.085 nan 8.270 nan 0.000 0.435 150 K N 0.483 120.616 120.400 -0.446 0.000 2.063 150 K HA -0.117 4.201 4.320 -0.003 0.000 0.208 150 K C 2.026 178.475 176.600 -0.251 0.000 1.048 150 K CA 1.527 57.563 56.287 -0.419 0.000 0.928 150 K CB -0.435 31.708 32.500 -0.595 0.000 0.713 150 K HN 0.316 nan 8.250 nan 0.000 0.442 151 A N 1.357 124.049 122.820 -0.213 0.000 1.902 151 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 151 A C 2.374 179.852 177.584 -0.178 0.000 1.181 151 A CA 1.153 53.095 52.037 -0.159 0.000 0.623 151 A CB -0.614 18.303 19.000 -0.139 0.000 0.818 151 A HN 0.178 nan 8.150 nan 0.000 0.443 152 L N -1.003 120.095 121.223 -0.208 0.000 2.046 152 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 152 L C 2.872 179.645 176.870 -0.163 0.000 1.077 152 L CA 1.569 56.281 54.840 -0.213 0.000 0.747 152 L CB -0.452 41.488 42.059 -0.198 0.000 0.896 152 L HN 0.355 nan 8.230 nan 0.000 0.432 153 R N -0.243 120.168 120.500 -0.148 0.000 2.096 153 R HA -0.173 4.165 4.340 -0.003 0.000 0.235 153 R C 2.278 178.523 176.300 -0.092 0.000 1.127 153 R CA 1.072 57.105 56.100 -0.112 0.000 0.968 153 R CB -0.193 30.034 30.300 -0.120 0.000 0.861 153 R HN 0.102 nan 8.270 nan 0.000 0.440 154 K N 0.374 120.715 120.400 -0.099 0.000 2.057 154 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 154 K C 1.870 178.448 176.600 -0.038 0.000 1.050 154 K CA 0.822 57.072 56.287 -0.062 0.000 0.935 154 K CB -0.126 32.337 32.500 -0.060 0.000 0.715 154 K HN -0.069 nan 8.250 nan 0.000 0.439 155 V N 0.926 120.793 119.914 -0.078 0.000 2.407 155 V HA -0.204 3.914 4.120 -0.003 0.000 0.248 155 V C 2.072 178.142 176.094 -0.039 0.000 1.055 155 V CA 1.430 63.680 62.300 -0.083 0.000 1.049 155 V CB -0.394 31.268 31.823 -0.268 0.000 0.662 155 V HN 0.275 nan 8.190 nan 0.000 0.455 156 L N 0.153 121.337 121.223 -0.066 0.000 2.093 156 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 156 L C 2.329 179.199 176.870 0.002 0.000 1.085 156 L CA 1.913 56.730 54.840 -0.037 0.000 0.755 156 L CB -0.701 41.327 42.059 -0.052 0.000 0.904 156 L HN 0.198 nan 8.230 nan 0.000 0.435 157 K N -1.107 119.292 120.400 -0.003 0.000 2.148 157 K HA -0.108 4.210 4.320 -0.003 0.000 0.204 157 K C 1.995 178.610 176.600 0.025 0.000 1.050 157 K CA 1.638 57.928 56.287 0.004 0.000 0.942 157 K CB -0.185 32.311 32.500 -0.008 0.000 0.724 157 K HN 0.401 nan 8.250 nan 0.000 0.446 158 M N 0.045 119.681 119.600 0.061 0.000 2.156 158 M HA -0.090 4.388 4.480 -0.003 0.000 0.264 158 M C 2.266 178.619 176.300 0.089 0.000 1.067 158 M CA 1.465 56.814 55.300 0.082 0.000 1.131 158 M CB -0.206 32.506 32.600 0.186 0.000 1.368 158 M HN 0.128 nan 8.290 nan 0.000 0.416 159 M N 0.085 119.783 119.600 0.163 0.000 2.213 159 M HA -0.202 4.276 4.480 -0.003 0.000 0.263 159 M C 0.843 177.174 176.300 0.052 0.000 1.062 159 M CA 1.306 56.693 55.300 0.144 0.000 1.105 159 M CB -0.314 32.360 32.600 0.123 0.000 1.385 159 M HN 0.136 nan 8.290 nan 0.000 0.417 160 D N -0.592 119.826 120.400 0.031 0.000 2.355 160 D HA 0.079 4.717 4.640 -0.003 0.000 0.218 160 D C 1.329 177.630 176.300 0.002 0.000 1.004 160 D CA 0.981 54.988 54.000 0.012 0.000 0.880 160 D CB 0.117 40.921 40.800 0.006 0.000 0.911 160 D HN 0.530 nan 8.370 nan 0.000 0.528 161 G N 0.650 109.449 108.800 -0.001 0.000 2.159 161 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.256 161 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.256 161 G C 1.077 175.969 174.900 -0.012 0.000 0.977 161 G CA 0.372 45.464 45.100 -0.015 0.000 0.652 161 G HN 0.410 nan 8.290 nan 0.000 0.531 162 L N -0.519 120.701 121.223 -0.006 0.000 2.395 162 L HA 0.295 4.633 4.340 -0.003 0.000 0.218 162 L C 1.205 178.070 176.870 -0.007 0.000 1.130 162 L CA 0.985 55.821 54.840 -0.006 0.000 0.826 162 L CB -0.017 42.039 42.059 -0.004 0.000 0.941 162 L HN 0.408 nan 8.230 nan 0.000 0.451 163 E N -0.974 119.222 120.200 -0.008 0.000 2.392 163 E HA 0.249 4.597 4.350 -0.003 0.000 0.279 163 E C -1.068 175.522 176.600 -0.017 0.000 0.964 163 E CA -0.876 55.519 56.400 -0.009 0.000 0.777 163 E CB 1.272 30.971 29.700 -0.002 0.000 1.249 163 E HN -0.017 nan 8.360 nan 0.000 0.449 164 N N 1.938 120.625 118.700 -0.021 0.000 2.492 164 N HA 0.049 4.787 4.740 -0.003 0.000 0.262 164 N C -0.567 174.919 175.510 -0.041 0.000 1.202 164 N CA 0.358 53.386 53.050 -0.037 0.000 0.926 164 N CB 0.584 39.053 38.487 -0.030 0.000 1.078 164 N HN 0.242 nan 8.380 nan 0.000 0.454 165 K N 0.963 121.308 120.400 -0.092 0.000 2.350 165 K HA 0.143 4.461 4.320 -0.003 0.000 0.279 165 K C 0.715 177.283 176.600 -0.054 0.000 1.027 165 K CA -0.078 56.137 56.287 -0.118 0.000 0.969 165 K CB 0.511 32.787 32.500 -0.372 0.000 0.954 165 K HN 0.613 nan 8.250 nan 0.000 0.474 166 T N -1.456 113.108 114.554 0.017 0.000 2.807 166 T HA 0.289 4.637 4.350 -0.003 0.000 0.277 166 T C 1.327 176.060 174.700 0.054 0.000 1.006 166 T CA -0.860 61.255 62.100 0.024 0.000 1.006 166 T CB 0.444 69.330 68.868 0.030 0.000 1.274 166 T HN 0.272 nan 8.240 nan 0.000 0.569 167 I N 0.442 121.036 120.570 0.040 0.000 2.185 167 I HA -0.109 4.059 4.170 -0.003 0.000 0.246 167 I C 2.440 178.591 176.117 0.057 0.000 1.088 167 I CA 1.157 62.483 61.300 0.043 0.000 1.347 167 I CB -1.152 36.865 38.000 0.030 0.000 1.041 167 I HN 0.602 nan 8.210 nan 0.000 0.415 168 L N -0.326 120.927 121.223 0.050 0.000 2.051 168 L HA -0.309 4.029 4.340 -0.003 0.000 0.214 168 L C 2.495 179.381 176.870 0.026 0.000 1.076 168 L CA 1.905 56.761 54.840 0.027 0.000 0.758 168 L CB -0.887 41.183 42.059 0.019 0.000 0.890 168 L HN 0.324 nan 8.230 nan 0.000 0.433 169 Y N 0.644 120.912 120.300 -0.054 0.000 2.040 169 Y HA -0.370 4.178 4.550 -0.003 0.000 0.275 169 Y C 2.527 178.382 175.900 -0.075 0.000 1.171 169 Y CA 2.482 60.542 58.100 -0.067 0.000 1.123 169 Y CB -0.418 38.008 38.460 -0.055 0.000 0.963 169 Y HN 0.385 nan 8.280 nan 0.000 0.493 170 N N 0.077 118.891 118.700 0.190 0.000 2.106 170 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 170 N C 1.750 177.237 175.510 -0.037 0.000 1.029 170 N CA 1.273 54.369 53.050 0.078 0.000 0.848 170 N CB -0.305 38.241 38.487 0.098 0.000 1.007 170 N HN 0.299 nan 8.380 nan 0.000 0.423 171 K N 1.084 121.468 120.400 -0.027 0.000 2.044 171 K HA -0.080 4.238 4.320 -0.003 0.000 0.210 171 K C 2.150 178.686 176.600 -0.106 0.000 1.049 171 K CA 0.687 56.943 56.287 -0.052 0.000 0.927 171 K CB -0.850 31.631 32.500 -0.032 0.000 0.713 171 K HN 0.045 nan 8.250 nan 0.000 0.443 172 V N 1.917 121.740 119.914 -0.151 0.000 2.270 172 V HA -0.215 3.903 4.120 -0.003 0.000 0.245 172 V C 2.535 178.455 176.094 -0.291 0.000 1.043 172 V CA 1.414 63.580 62.300 -0.224 0.000 1.014 172 V CB -0.444 31.218 31.823 -0.267 0.000 0.645 172 V HN 0.211 nan 8.190 nan 0.000 0.447 173 L N -0.110 120.916 121.223 -0.328 0.000 2.012 173 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 173 L C 2.611 179.341 176.870 -0.233 0.000 1.073 173 L CA 2.217 56.855 54.840 -0.336 0.000 0.748 173 L CB -0.731 41.127 42.059 -0.334 0.000 0.891 173 L HN 0.355 nan 8.230 nan 0.000 0.431 174 K N -0.089 120.216 120.400 -0.159 0.000 2.009 174 K HA -0.197 4.121 4.320 -0.003 0.000 0.210 174 K C 2.022 178.556 176.600 -0.110 0.000 1.049 174 K CA 2.144 58.367 56.287 -0.106 0.000 0.929 174 K CB -0.145 32.313 32.500 -0.068 0.000 0.714 174 K HN 0.192 nan 8.250 nan 0.000 0.440 175 T N 1.918 116.398 114.554 -0.123 0.000 2.685 175 T HA -0.176 4.172 4.350 -0.003 0.000 0.268 175 T C 1.643 176.273 174.700 -0.117 0.000 1.034 175 T CA 1.846 63.882 62.100 -0.106 0.000 1.149 175 T CB -0.314 68.487 68.868 -0.112 0.000 0.860 175 T HN 0.537 nan 8.240 nan 0.000 0.449 176 I N -1.389 119.054 120.570 -0.211 0.000 3.875 176 I HA 0.325 4.493 4.170 -0.003 0.000 0.329 176 I C 0.413 176.424 176.117 -0.176 0.000 1.295 176 I CA -0.271 60.883 61.300 -0.244 0.000 1.129 176 I CB -0.289 37.302 38.000 -0.682 0.000 1.008 176 I HN 0.030 nan 8.210 nan 0.000 0.413 177 N N 2.029 120.648 118.700 -0.134 0.000 2.727 177 N HA -0.141 4.597 4.740 -0.003 0.000 0.251 177 N C -1.102 174.352 175.510 -0.093 0.000 1.040 177 N CA 0.495 53.498 53.050 -0.078 0.000 0.712 177 N CB -0.799 37.680 38.487 -0.014 0.000 0.912 177 N HN 0.330 nan 8.380 nan 0.000 0.545 178 V N 1.659 121.476 119.914 -0.162 0.000 2.680 178 V HA 0.361 4.479 4.120 -0.003 0.000 0.309 178 V C 1.201 177.220 176.094 -0.124 0.000 1.052 178 V CA -0.281 61.926 62.300 -0.155 0.000 0.908 178 V CB 2.054 33.713 31.823 -0.274 0.000 1.001 178 V HN 0.414 nan 8.190 nan 0.000 0.431 179 K N 1.231 121.589 120.400 -0.070 0.000 2.399 179 K HA 0.301 4.619 4.320 -0.003 0.000 0.196 179 K C -0.264 176.332 176.600 -0.008 0.000 1.103 179 K CA 0.301 56.568 56.287 -0.033 0.000 0.986 179 K CB 0.691 33.186 32.500 -0.008 0.000 0.952 179 K HN 0.789 nan 8.250 nan 0.000 0.541 180 D N -0.673 119.713 120.400 -0.022 0.000 2.677 180 D HA 0.031 4.669 4.640 -0.003 0.000 0.298 180 D C 0.518 176.806 176.300 -0.020 0.000 1.250 180 D CA -0.834 53.169 54.000 0.005 0.000 0.888 180 D CB 0.649 41.461 40.800 0.021 0.000 1.397 180 D HN -0.069 nan 8.370 nan 0.000 0.461 181 L N -0.153 121.070 121.223 0.000 0.000 2.127 181 L HA -0.111 4.227 4.340 -0.003 0.000 0.211 181 L C 1.242 178.102 176.870 -0.017 0.000 1.089 181 L CA 1.861 56.692 54.840 -0.015 0.000 0.757 181 L CB -0.227 41.834 42.059 0.003 0.000 0.899 181 L HN 0.502 nan 8.230 nan 0.000 0.434 182 D N -0.391 120.009 120.400 -0.001 0.000 2.097 182 D HA -0.205 4.433 4.640 -0.003 0.000 0.197 182 D C 2.056 178.364 176.300 0.013 0.000 0.984 182 D CA 1.386 55.392 54.000 0.010 0.000 0.826 182 D CB 0.119 40.932 40.800 0.022 0.000 0.973 182 D HN 0.436 nan 8.370 nan 0.000 0.460 183 E N -0.376 119.831 120.200 0.011 0.000 2.208 183 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 183 E C 1.918 178.543 176.600 0.043 0.000 0.988 183 E CA 0.180 56.598 56.400 0.030 0.000 0.828 183 E CB 0.047 29.754 29.700 0.013 0.000 0.763 183 E HN 0.247 nan 8.360 nan 0.000 0.478 184 L N 0.890 122.105 121.223 -0.013 0.000 2.056 184 L HA -0.121 4.217 4.340 -0.003 0.000 0.207 184 L C 2.189 179.078 176.870 0.032 0.000 1.078 184 L CA 1.240 56.071 54.840 -0.015 0.000 0.749 184 L CB -0.277 41.720 42.059 -0.103 0.000 0.901 184 L HN -0.100 nan 8.230 nan 0.000 0.433 185 V N -0.342 119.532 119.914 -0.067 0.000 2.295 185 V HA -0.350 3.768 4.120 -0.003 0.000 0.246 185 V C 2.586 178.432 176.094 -0.413 0.000 1.049 185 V CA 2.357 64.510 62.300 -0.246 0.000 1.024 185 V CB -0.544 31.153 31.823 -0.211 0.000 0.648 185 V HN 0.432 nan 8.190 nan 0.000 0.447 186 M N -1.613 117.915 119.600 -0.121 0.000 2.117 186 M HA -0.233 4.245 4.480 -0.003 0.000 0.262 186 M C 2.081 178.420 176.300 0.064 0.000 1.065 186 M CA 2.389 57.725 55.300 0.061 0.000 1.114 186 M CB -0.535 32.153 32.600 0.147 0.000 1.361 186 M HN 0.581 nan 8.290 nan 0.000 0.408 187 W N 1.552 122.797 121.300 -0.091 0.000 2.338 187 W HA -0.267 4.391 4.660 -0.003 0.000 0.304 187 W C 2.740 179.204 176.519 -0.091 0.000 1.212 187 W CA 2.395 59.695 57.345 -0.074 0.000 1.264 187 W CB -0.388 29.017 29.460 -0.093 0.000 1.142 187 W HN 0.354 nan 8.180 nan 0.000 0.512 188 S N -1.005 114.681 115.700 -0.025 0.000 2.399 188 S HA -0.284 4.184 4.470 -0.003 0.000 0.231 188 S C 1.712 176.171 174.600 -0.235 0.000 1.022 188 S CA 1.393 59.466 58.200 -0.213 0.000 0.983 188 S CB -1.286 61.850 63.200 -0.107 0.000 0.803 188 S HN 0.358 nan 8.310 nan 0.000 0.480 189 Y N 3.022 123.252 120.300 -0.116 0.000 2.224 189 Y HA -0.031 4.517 4.550 -0.003 0.000 0.289 189 Y C 3.267 179.067 175.900 -0.166 0.000 1.146 189 Y CA 1.092 59.129 58.100 -0.106 0.000 1.182 189 Y CB -1.328 37.098 38.460 -0.057 0.000 0.983 189 Y HN 0.642 nan 8.280 nan 0.000 0.524 190 T N -5.204 109.304 114.554 -0.077 0.000 3.040 190 T HA 0.059 4.407 4.350 -0.003 0.000 0.252 190 T C 1.520 176.016 174.700 -0.341 0.000 1.064 190 T CA 0.936 62.936 62.100 -0.167 0.000 1.110 190 T CB -0.354 68.440 68.868 -0.124 0.000 0.921 190 T HN 0.112 nan 8.240 nan 0.000 0.480 191 S N 0.899 116.194 115.700 -0.675 0.000 2.559 191 S HA 0.273 4.741 4.470 -0.003 0.000 0.226 191 S C 1.840 175.981 174.600 -0.766 0.000 1.000 191 S CA -0.154 57.535 58.200 -0.851 0.000 0.948 191 S CB 0.135 62.443 63.200 -1.486 0.000 0.870 191 S HN 0.428 nan 8.310 nan 0.000 0.497 192 S N 1.084 116.431 115.700 -0.589 0.000 2.419 192 S HA -0.118 4.350 4.470 -0.003 0.000 0.235 192 S C 1.323 175.763 174.600 -0.267 0.000 1.019 192 S CA 1.009 58.993 58.200 -0.360 0.000 0.982 192 S CB -0.306 62.777 63.200 -0.196 0.000 0.789 192 S HN 0.676 nan 8.310 nan 0.000 0.490 193 C N 1.357 120.516 119.300 -0.236 0.000 2.884 193 C HA 0.325 4.783 4.460 -0.003 0.000 0.287 193 C C 0.610 175.478 174.990 -0.203 0.000 1.310 193 C CA -0.725 58.166 59.018 -0.212 0.000 1.725 193 C CB -1.200 26.494 27.740 -0.078 0.000 2.060 193 C HN 0.484 nan 8.230 nan 0.000 0.618 194 Q N 1.327 121.005 119.800 -0.203 0.000 2.566 194 Q HA 0.219 4.557 4.340 -0.003 0.000 0.221 194 Q C 0.950 176.884 176.000 -0.111 0.000 1.195 194 Q CA -0.279 55.442 55.803 -0.136 0.000 0.967 194 Q CB 0.489 29.152 28.738 -0.125 0.000 1.337 194 Q HN 0.431 nan 8.270 nan 0.000 0.553 195 I N 2.004 122.487 120.570 -0.145 0.000 2.118 195 I HA -0.321 3.847 4.170 -0.003 0.000 0.241 195 I C 1.984 178.122 176.117 0.036 0.000 1.070 195 I CA 1.602 62.833 61.300 -0.115 0.000 1.327 195 I CB -1.192 36.677 38.000 -0.218 0.000 1.034 195 I HN 0.621 nan 8.210 nan 0.000 0.405 196 D N 1.185 121.593 120.400 0.014 0.000 2.178 196 D HA -0.205 4.433 4.640 -0.003 0.000 0.201 196 D C 2.183 178.507 176.300 0.040 0.000 0.980 196 D CA 0.860 54.881 54.000 0.034 0.000 0.842 196 D CB -0.857 39.955 40.800 0.021 0.000 0.948 196 D HN 0.305 nan 8.370 nan 0.000 0.472 197 L N 0.765 122.010 121.223 0.037 0.000 2.027 197 L HA -0.086 4.252 4.340 -0.003 0.000 0.206 197 L C 2.361 179.287 176.870 0.092 0.000 1.074 197 L CA 1.238 56.121 54.840 0.072 0.000 0.745 197 L CB -0.569 41.544 42.059 0.090 0.000 0.898 197 L HN -0.061 nan 8.230 nan 0.000 0.433 198 V N 0.268 120.227 119.914 0.075 0.000 2.343 198 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 198 V C 2.816 178.873 176.094 -0.061 0.000 1.051 198 V CA 1.622 63.923 62.300 0.003 0.000 1.036 198 V CB -1.367 30.364 31.823 -0.153 0.000 0.654 198 V HN 0.610 nan 8.190 nan 0.000 0.451 199 A N 0.699 123.529 122.820 0.017 0.000 2.019 199 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 199 A C 2.510 180.094 177.584 -0.000 0.000 1.164 199 A CA 1.988 54.044 52.037 0.031 0.000 0.644 199 A CB -0.696 18.367 19.000 0.106 0.000 0.805 199 A HN 0.705 nan 8.150 nan 0.000 0.449 200 S N 0.219 115.921 115.700 0.004 0.000 2.419 200 S HA -0.124 4.344 4.470 -0.003 0.000 0.233 200 S C 1.702 176.283 174.600 -0.032 0.000 1.016 200 S CA 1.345 59.540 58.200 -0.008 0.000 0.974 200 S CB -0.812 62.391 63.200 0.005 0.000 0.786 200 S HN 0.509 nan 8.310 nan 0.000 0.492 201 I N 2.099 122.638 120.570 -0.052 0.000 2.567 201 I HA -0.131 4.037 4.170 -0.003 0.000 0.257 201 I C 2.902 178.979 176.117 -0.068 0.000 1.184 201 I CA 0.793 62.043 61.300 -0.085 0.000 1.451 201 I CB -0.614 37.306 38.000 -0.133 0.000 1.089 201 I HN 0.424 nan 8.210 nan 0.000 0.441 202 A N 0.747 123.537 122.820 -0.049 0.000 1.940 202 A HA -0.225 4.093 4.320 -0.003 0.000 0.219 202 A C 2.371 179.938 177.584 -0.028 0.000 1.176 202 A CA 1.492 53.510 52.037 -0.032 0.000 0.631 202 A CB -0.374 18.604 19.000 -0.037 0.000 0.814 202 A HN 0.253 nan 8.150 nan 0.000 0.446 203 K N -0.452 119.929 120.400 -0.032 0.000 2.063 203 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 203 K C 2.300 178.888 176.600 -0.019 0.000 1.048 203 K CA 1.256 57.529 56.287 -0.024 0.000 0.928 203 K CB -0.423 32.062 32.500 -0.024 0.000 0.713 203 K HN 0.474 nan 8.250 nan 0.000 0.442 204 A N 0.909 123.709 122.820 -0.033 0.000 1.933 204 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 204 A C 2.391 179.964 177.584 -0.020 0.000 1.175 204 A CA 1.372 53.388 52.037 -0.036 0.000 0.628 204 A CB -0.531 18.428 19.000 -0.068 0.000 0.814 204 A HN 0.078 nan 8.150 nan 0.000 0.444 205 V N 0.485 120.391 119.914 -0.014 0.000 2.343 205 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 205 V C 2.355 178.475 176.094 0.042 0.000 1.051 205 V CA 2.466 64.775 62.300 0.014 0.000 1.036 205 V CB -0.824 31.015 31.823 0.027 0.000 0.654 205 V HN 0.692 nan 8.190 nan 0.000 0.451 206 D N -0.005 120.419 120.400 0.041 0.000 2.097 206 D HA -0.197 4.441 4.640 -0.003 0.000 0.195 206 D C 2.183 178.510 176.300 0.045 0.000 0.989 206 D CA 1.614 55.648 54.000 0.057 0.000 0.827 206 D CB -0.091 40.734 40.800 0.041 0.000 0.966 206 D HN 0.521 nan 8.370 nan 0.000 0.456 207 E N -0.261 119.953 120.200 0.024 0.000 2.070 207 E HA -0.231 4.117 4.350 -0.003 0.000 0.197 207 E C 2.118 178.733 176.600 0.025 0.000 1.004 207 E CA 1.105 57.517 56.400 0.019 0.000 0.805 207 E CB -0.216 29.486 29.700 0.005 0.000 0.744 207 E HN 0.373 nan 8.360 nan 0.000 0.451 208 A N 1.352 124.187 122.820 0.025 0.000 1.877 208 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 208 A C 2.393 180.005 177.584 0.046 0.000 1.186 208 A CA 1.824 53.879 52.037 0.030 0.000 0.620 208 A CB -0.704 18.312 19.000 0.027 0.000 0.822 208 A HN 0.317 nan 8.150 nan 0.000 0.443 209 A N 0.160 123.018 122.820 0.062 0.000 1.908 209 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 209 A C 1.874 179.500 177.584 0.070 0.000 1.181 209 A CA 1.824 53.912 52.037 0.085 0.000 0.627 209 A CB -0.629 18.445 19.000 0.123 0.000 0.818 209 A HN 0.542 nan 8.150 nan 0.000 0.445 210 N N -0.020 118.713 118.700 0.056 0.000 2.396 210 N HA -0.072 4.666 4.740 -0.003 0.000 0.180 210 N C 0.785 176.316 175.510 0.034 0.000 1.028 210 N CA 0.909 53.984 53.050 0.042 0.000 0.893 210 N CB -0.167 38.341 38.487 0.035 0.000 0.967 210 N HN 0.664 nan 8.380 nan 0.000 0.440 211 E N -0.463 119.757 120.200 0.033 0.000 2.394 211 E HA 0.227 4.575 4.350 -0.003 0.000 0.191 211 E C 0.441 177.059 176.600 0.030 0.000 1.044 211 E CA -0.225 56.191 56.400 0.027 0.000 0.939 211 E CB 0.121 29.834 29.700 0.022 0.000 1.089 211 E HN 0.281 nan 8.360 nan 0.000 0.456 212 G N 2.102 110.924 108.800 0.038 0.000 2.143 212 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.249 212 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.249 212 G C -0.135 174.791 174.900 0.044 0.000 0.981 212 G CA 0.077 45.201 45.100 0.040 0.000 0.665 212 G HN 0.348 nan 8.290 nan 0.000 0.528 213 D N 1.229 121.658 120.400 0.049 0.000 2.352 213 D HA 0.382 5.020 4.640 -0.003 0.000 0.245 213 D C 2.030 178.368 176.300 0.062 0.000 1.224 213 D CA 0.559 54.588 54.000 0.048 0.000 0.879 213 D CB 0.663 41.489 40.800 0.044 0.000 1.057 213 D HN 0.300 nan 8.370 nan 0.000 0.491 214 T N 0.250 114.838 114.554 0.057 0.000 2.915 214 T HA -0.116 4.232 4.350 -0.003 0.000 0.269 214 T C 1.991 176.725 174.700 0.057 0.000 1.071 214 T CA 0.702 62.842 62.100 0.066 0.000 1.132 214 T CB -0.175 68.724 68.868 0.052 0.000 0.878 214 T HN 0.205 nan 8.240 nan 0.000 0.479 215 V N 2.039 121.979 119.914 0.043 0.000 2.427 215 V HA -0.042 4.076 4.120 -0.003 0.000 0.248 215 V C 3.228 179.347 176.094 0.043 0.000 1.051 215 V CA 1.548 63.868 62.300 0.033 0.000 1.048 215 V CB -1.397 30.440 31.823 0.024 0.000 0.666 215 V HN 0.680 nan 8.190 nan 0.000 0.456 216 A N -0.709 122.144 122.820 0.056 0.000 1.929 216 A HA -0.144 4.174 4.320 -0.003 0.000 0.216 216 A C 2.249 179.903 177.584 0.116 0.000 1.176 216 A CA 1.780 53.860 52.037 0.072 0.000 0.628 216 A CB -0.424 18.617 19.000 0.067 0.000 0.816 216 A HN 0.466 nan 8.150 nan 0.000 0.444 217 M N -0.426 119.254 119.600 0.135 0.000 2.117 217 M HA -0.174 4.304 4.480 -0.003 0.000 0.262 217 M C 1.509 177.876 176.300 0.111 0.000 1.065 217 M CA 1.747 57.177 55.300 0.216 0.000 1.114 217 M CB -0.568 32.179 32.600 0.246 0.000 1.361 217 M HN 0.297 nan 8.290 nan 0.000 0.408 218 D N 0.677 121.102 120.400 0.041 0.000 2.123 218 D HA -0.121 4.517 4.640 -0.003 0.000 0.196 218 D C 1.823 178.124 176.300 0.003 0.000 0.992 218 D CA 1.280 55.261 54.000 -0.033 0.000 0.833 218 D CB -0.290 40.506 40.800 -0.007 0.000 0.954 218 D HN 0.365 nan 8.370 nan 0.000 0.455 219 I N 0.212 120.827 120.570 0.074 0.000 2.202 219 I HA -0.225 3.942 4.170 -0.003 0.000 0.242 219 I C 2.325 178.599 176.117 0.262 0.000 1.091 219 I CA 0.678 62.073 61.300 0.159 0.000 1.368 219 I CB -0.154 37.913 38.000 0.112 0.000 1.058 219 I HN 0.000 nan 8.210 nan 0.000 0.410 220 L N 0.603 121.964 121.223 0.230 0.000 2.042 220 L HA -0.260 4.078 4.340 -0.003 0.000 0.210 220 L C 2.646 179.596 176.870 0.134 0.000 1.076 220 L CA 1.546 56.581 54.840 0.326 0.000 0.749 220 L CB -0.627 41.678 42.059 0.410 0.000 0.893 220 L HN 0.236 nan 8.230 nan 0.000 0.432 221 K N 0.155 120.447 120.400 -0.179 0.000 2.026 221 K HA -0.282 4.036 4.320 -0.003 0.000 0.208 221 K C 2.232 178.619 176.600 -0.355 0.000 1.048 221 K CA 1.839 57.712 56.287 -0.690 0.000 0.929 221 K CB -0.114 31.614 32.500 -1.287 0.000 0.713 221 K HN 0.254 nan 8.250 nan 0.000 0.439 222 Q N -0.375 119.327 119.800 -0.164 0.000 2.050 222 Q HA -0.140 4.198 4.340 -0.003 0.000 0.202 222 Q C 1.973 177.840 176.000 -0.222 0.000 0.980 222 Q CA 1.981 57.737 55.803 -0.078 0.000 0.840 222 Q CB -0.368 28.466 28.738 0.159 0.000 0.898 222 Q HN 0.482 nan 8.270 nan 0.000 0.424 223 G N 0.262 108.919 108.800 -0.239 0.000 2.421 223 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.216 223 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.216 223 G C 1.480 176.125 174.900 -0.425 0.000 1.171 223 G CA 0.912 45.562 45.100 -0.749 0.000 0.775 223 G HN 0.516 nan 8.290 nan 0.000 0.543 224 A N 0.867 123.477 122.820 -0.350 0.000 1.902 224 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 224 A C 2.177 179.382 177.584 -0.632 0.000 1.181 224 A CA 1.893 53.607 52.037 -0.538 0.000 0.623 224 A CB -0.348 18.249 19.000 -0.671 0.000 0.818 224 A HN 0.471 nan 8.150 nan 0.000 0.443 225 E N -0.385 119.468 120.200 -0.578 0.000 2.152 225 E HA -0.042 4.306 4.350 -0.003 0.000 0.192 225 E C 1.906 178.027 176.600 -0.798 0.000 0.983 225 E CA 0.597 56.510 56.400 -0.812 0.000 0.818 225 E CB -0.204 29.185 29.700 -0.519 0.000 0.758 225 E HN 0.605 nan 8.360 nan 0.000 0.467 226 L N 0.528 121.430 121.223 -0.534 0.000 2.056 226 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 226 L C 2.442 179.090 176.870 -0.371 0.000 1.078 226 L CA 0.549 55.140 54.840 -0.415 0.000 0.749 226 L CB -0.174 41.636 42.059 -0.414 0.000 0.901 226 L HN 0.191 nan 8.230 nan 0.000 0.433 227 L N -0.205 120.812 121.223 -0.343 0.000 2.072 227 L HA -0.046 4.292 4.340 -0.003 0.000 0.205 227 L C 2.594 179.352 176.870 -0.187 0.000 1.079 227 L CA 1.919 56.689 54.840 -0.117 0.000 0.752 227 L CB -0.778 41.389 42.059 0.180 0.000 0.906 227 L HN 0.126 nan 8.230 nan 0.000 0.436 228 A N -1.519 120.858 122.820 -0.737 0.000 1.978 228 A HA -0.246 4.072 4.320 -0.003 0.000 0.220 228 A C 2.536 179.873 177.584 -0.411 0.000 1.170 228 A CA 1.914 53.386 52.037 -0.941 0.000 0.636 228 A CB -1.088 16.989 19.000 -1.538 0.000 0.810 228 A HN 0.537 nan 8.150 nan 0.000 0.448 229 S N -0.728 114.657 115.700 -0.524 0.000 2.382 229 S HA -0.230 4.238 4.470 -0.003 0.000 0.228 229 S C 2.102 176.712 174.600 0.017 0.000 1.027 229 S CA 1.724 59.831 58.200 -0.154 0.000 0.991 229 S CB -0.360 62.721 63.200 -0.199 0.000 0.823 229 S HN 0.711 nan 8.310 nan 0.000 0.469 230 Q N 0.129 119.918 119.800 -0.018 0.000 2.172 230 Q HA 0.077 4.415 4.340 -0.003 0.000 0.200 230 Q C 2.526 178.639 176.000 0.189 0.000 0.964 230 Q CA 1.195 57.047 55.803 0.082 0.000 0.855 230 Q CB -0.328 28.435 28.738 0.043 0.000 0.918 230 Q HN 0.689 nan 8.270 nan 0.000 0.444 231 A N 0.480 123.400 122.820 0.165 0.000 1.898 231 A HA -0.122 4.196 4.320 -0.003 0.000 0.216 231 A C 2.324 180.017 177.584 0.183 0.000 1.181 231 A CA 1.139 53.303 52.037 0.212 0.000 0.620 231 A CB -0.632 18.544 19.000 0.293 0.000 0.819 231 A HN 0.194 nan 8.150 nan 0.000 0.442 232 V N -1.193 118.826 119.914 0.174 0.000 2.343 232 V HA -0.294 3.824 4.120 -0.003 0.000 0.247 232 V C 2.332 178.516 176.094 0.150 0.000 1.051 232 V CA 2.173 64.566 62.300 0.155 0.000 1.036 232 V CB -1.045 30.888 31.823 0.183 0.000 0.654 232 V HN 0.733 nan 8.190 nan 0.000 0.451 233 Y N 0.504 120.844 120.300 0.066 0.000 2.070 233 Y HA -0.276 4.272 4.550 -0.004 0.000 0.280 233 Y C 2.232 178.166 175.900 0.057 0.000 1.148 233 Y CA 2.134 60.266 58.100 0.053 0.000 1.125 233 Y CB -0.432 38.056 38.460 0.046 0.000 0.975 233 Y HN 0.198 nan 8.280 nan 0.000 0.492 234 L N 0.583 121.850 121.223 0.074 0.000 2.191 234 L HA -0.048 4.290 4.340 -0.003 0.000 0.212 234 L C 2.421 179.270 176.870 -0.035 0.000 1.103 234 L CA 1.831 56.654 54.840 -0.030 0.000 0.769 234 L CB -1.172 40.977 42.059 0.151 0.000 0.908 234 L HN 0.374 nan 8.230 nan 0.000 0.438 235 A N -0.649 122.182 122.820 0.019 0.000 1.873 235 A HA -0.207 4.111 4.320 -0.003 0.000 0.215 235 A C 2.361 179.929 177.584 -0.026 0.000 1.186 235 A CA 1.633 53.683 52.037 0.021 0.000 0.616 235 A CB -0.433 18.596 19.000 0.048 0.000 0.823 235 A HN 0.365 nan 8.150 nan 0.000 0.442 236 R N -0.256 120.210 120.500 -0.057 0.000 2.073 236 R HA -0.081 4.257 4.340 -0.003 0.000 0.234 236 R C 2.185 178.414 176.300 -0.117 0.000 1.134 236 R CA 1.756 57.811 56.100 -0.074 0.000 0.952 236 R CB -0.417 29.839 30.300 -0.073 0.000 0.850 236 R HN 0.516 nan 8.270 nan 0.000 0.433 237 K N 0.672 120.941 120.400 -0.219 0.000 2.044 237 K HA -0.094 4.224 4.320 -0.003 0.000 0.210 237 K C 1.671 178.204 176.600 -0.112 0.000 1.049 237 K CA 1.700 57.846 56.287 -0.235 0.000 0.927 237 K CB -0.296 31.966 32.500 -0.396 0.000 0.713 237 K HN 0.172 nan 8.250 nan 0.000 0.443 238 I N -1.388 119.139 120.570 -0.070 0.000 2.761 238 I HA 0.023 4.191 4.170 -0.003 0.000 0.261 238 I C 1.158 177.260 176.117 -0.024 0.000 1.198 238 I CA 0.807 62.091 61.300 -0.026 0.000 1.482 238 I CB -0.030 37.981 38.000 0.018 0.000 1.100 238 I HN 0.573 nan 8.210 nan 0.000 0.445 239 G N 1.292 110.075 108.800 -0.028 0.000 2.134 239 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.209 239 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.209 239 G C 0.383 175.278 174.900 -0.009 0.000 0.993 239 G CA 0.259 45.346 45.100 -0.022 0.000 0.669 239 G HN 0.336 nan 8.290 nan 0.000 0.519 240 T N -0.247 114.308 114.554 0.002 0.000 2.895 240 T HA 0.573 4.921 4.350 -0.003 0.000 0.283 240 T C 1.175 175.878 174.700 0.005 0.000 1.014 240 T CA 0.088 62.194 62.100 0.011 0.000 1.037 240 T CB 0.585 69.475 68.868 0.036 0.000 1.006 240 T HN 0.530 nan 8.240 nan 0.000 0.468 241 N N 2.584 121.282 118.700 -0.003 0.000 2.238 241 N HA 0.222 4.960 4.740 -0.003 0.000 0.222 241 N C -0.165 175.332 175.510 -0.022 0.000 1.133 241 N CA -0.684 52.360 53.050 -0.009 0.000 0.854 241 N CB 0.432 38.911 38.487 -0.013 0.000 1.041 241 N HN 0.325 nan 8.380 nan 0.000 0.510 242 K N 1.373 121.753 120.400 -0.034 0.000 2.468 242 K HA 0.382 4.700 4.320 -0.003 0.000 0.252 242 K C -1.394 175.140 176.600 -0.110 0.000 0.932 242 K CA -0.766 55.464 56.287 -0.095 0.000 0.794 242 K CB 2.465 34.879 32.500 -0.144 0.000 1.241 242 K HN 0.020 nan 8.250 nan 0.000 0.428 243 V N 0.121 119.943 119.914 -0.153 0.000 2.962 243 V HA 0.585 4.703 4.120 -0.003 0.000 0.313 243 V C -1.481 174.469 176.094 -0.241 0.000 1.099 243 V CA -0.925 61.320 62.300 -0.091 0.000 0.971 243 V CB 1.191 33.051 31.823 0.061 0.000 1.028 243 V HN 0.703 nan 8.190 nan 0.000 0.430 244 Y N 2.754 123.065 120.300 0.019 0.000 2.334 244 Y HA 0.736 5.285 4.550 -0.003 0.000 0.328 244 Y C 0.157 175.986 175.900 -0.119 0.000 1.130 244 Y CA -0.712 57.367 58.100 -0.036 0.000 1.163 244 Y CB 1.755 40.213 38.460 -0.004 0.000 1.207 244 Y HN 0.557 nan 8.280 nan 0.000 0.471 245 L N 4.968 126.108 121.223 -0.138 0.000 2.305 245 L HA 0.552 4.890 4.340 -0.003 0.000 0.284 245 L C -0.542 176.088 176.870 -0.400 0.000 1.013 245 L CA -0.796 53.702 54.840 -0.570 0.000 0.819 245 L CB 0.953 42.304 42.059 -1.181 0.000 1.227 245 L HN 0.492 nan 8.230 nan 0.000 0.417 246 K N 2.453 122.792 120.400 -0.103 0.000 2.477 246 K HA 0.879 5.197 4.320 -0.003 0.000 0.255 246 K C -0.298 176.505 176.600 0.338 0.000 0.952 246 K CA -0.715 55.637 56.287 0.108 0.000 0.826 246 K CB 2.665 35.202 32.500 0.061 0.000 1.331 246 K HN 0.743 nan 8.250 nan 0.000 0.437 247 G N -0.356 108.588 108.800 0.239 0.000 2.428 247 G HA2 0.017 3.975 3.960 -0.003 0.000 0.681 247 G HA3 0.017 3.975 3.960 -0.003 0.000 0.681 247 G C 0.575 175.522 174.900 0.079 0.000 1.340 247 G CA -0.272 44.913 45.100 0.141 0.000 0.915 247 G HN 0.562 nan 8.290 nan 0.000 0.645 248 G N -0.311 108.478 108.800 -0.018 0.000 2.450 248 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.220 248 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.220 248 G C 1.845 176.657 174.900 -0.146 0.000 1.130 248 G CA 1.970 47.038 45.100 -0.053 0.000 0.760 248 G HN 0.575 nan 8.290 nan 0.000 0.557 249 M N 0.072 119.474 119.600 -0.329 0.000 2.213 249 M HA 0.099 4.577 4.480 -0.003 0.000 0.263 249 M C 1.864 177.797 176.300 -0.612 0.000 1.062 249 M CA 0.532 55.433 55.300 -0.664 0.000 1.105 249 M CB -1.013 30.881 32.600 -1.177 0.000 1.385 249 M HN 0.243 nan 8.290 nan 0.000 0.417 250 F N -0.256 119.610 119.950 -0.139 0.000 2.771 250 F HA 0.004 4.529 4.527 -0.004 0.000 0.299 250 F C 2.148 177.953 175.800 0.008 0.000 1.177 250 F CA 0.530 58.552 58.000 0.037 0.000 1.450 250 F CB -0.655 38.372 39.000 0.045 0.000 1.114 250 F HN 0.135 nan 8.300 nan 0.000 0.587 251 R N -0.668 119.878 120.500 0.076 0.000 2.276 251 R HA 0.012 4.350 4.340 -0.003 0.000 0.203 251 R C 0.975 177.305 176.300 0.051 0.000 1.017 251 R CA 0.327 56.452 56.100 0.043 0.000 1.010 251 R CB -0.122 30.182 30.300 0.007 0.000 0.900 251 R HN 0.076 nan 8.270 nan 0.000 0.469 252 S N 1.235 116.976 115.700 0.068 0.000 2.448 252 S HA 0.089 4.557 4.470 -0.003 0.000 0.279 252 S C 0.861 175.581 174.600 0.199 0.000 1.195 252 S CA -0.763 57.505 58.200 0.114 0.000 1.051 252 S CB 0.575 63.849 63.200 0.124 0.000 0.948 252 S HN 0.160 nan 8.310 nan 0.000 0.493 253 N N 4.901 123.683 118.700 0.138 0.000 2.120 253 N HA -0.092 4.646 4.740 -0.003 0.000 0.188 253 N C 1.423 177.023 175.510 0.150 0.000 1.024 253 N CA 1.251 54.386 53.050 0.140 0.000 0.852 253 N CB -0.442 38.087 38.487 0.070 0.000 1.003 253 N HN 0.597 nan 8.380 nan 0.000 0.424 254 I N 0.282 120.918 120.570 0.111 0.000 2.226 254 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 254 I C 2.215 178.406 176.117 0.124 0.000 1.100 254 I CA 0.896 62.204 61.300 0.013 0.000 1.374 254 I CB -0.486 37.576 38.000 0.103 0.000 1.057 254 I HN 0.110 nan 8.210 nan 0.000 0.413 255 Y N 0.528 120.946 120.300 0.196 0.000 2.097 255 Y HA -0.360 4.188 4.550 -0.003 0.000 0.282 255 Y C 2.903 179.003 175.900 0.333 0.000 1.152 255 Y CA 2.254 60.524 58.100 0.283 0.000 1.136 255 Y CB -0.536 38.015 38.460 0.151 0.000 0.975 255 Y HN 0.261 nan 8.280 nan 0.000 0.498 256 H N 0.153 119.492 119.070 0.450 0.000 2.352 256 H HA -0.209 4.345 4.556 -0.003 0.000 0.299 256 H C 2.156 177.629 175.328 0.241 0.000 1.097 256 H CA 2.047 58.354 56.048 0.431 0.000 1.311 256 H CB 0.024 29.993 29.762 0.344 0.000 1.377 256 H HN 0.260 nan 8.280 nan 0.000 0.504 257 K N 0.524 120.962 120.400 0.064 0.000 2.002 257 K HA -0.136 4.182 4.320 -0.003 0.000 0.209 257 K C 2.223 178.762 176.600 -0.102 0.000 1.048 257 K CA 1.675 57.897 56.287 -0.109 0.000 0.930 257 K CB -0.841 31.514 32.500 -0.241 0.000 0.714 257 K HN 0.139 nan 8.250 nan 0.000 0.438 258 F N -0.243 119.722 119.950 0.026 0.000 2.171 258 F HA -0.038 4.487 4.527 -0.003 0.000 0.300 258 F C 2.147 177.923 175.800 -0.040 0.000 1.090 258 F CA 0.966 58.954 58.000 -0.020 0.000 1.293 258 F CB -0.835 38.125 39.000 -0.067 0.000 1.013 258 F HN 0.023 nan 8.300 nan 0.000 0.486 259 F N 1.056 121.000 119.950 -0.010 0.000 2.075 259 F HA -0.247 4.278 4.527 -0.003 0.000 0.297 259 F C 2.817 178.619 175.800 0.004 0.000 1.113 259 F CA 2.115 60.087 58.000 -0.046 0.000 1.218 259 F CB -0.609 38.396 39.000 0.009 0.000 0.984 259 F HN 0.033 nan 8.300 nan 0.000 0.472 260 T N -1.289 113.356 114.554 0.150 0.000 2.904 260 T HA -0.142 4.206 4.350 -0.003 0.000 0.267 260 T C 2.054 176.780 174.700 0.044 0.000 1.059 260 T CA 1.348 63.476 62.100 0.047 0.000 1.137 260 T CB -0.872 67.910 68.868 -0.144 0.000 0.879 260 T HN 0.332 nan 8.240 nan 0.000 0.467 261 L N -0.872 120.381 121.223 0.051 0.000 2.093 261 L HA 0.023 4.361 4.340 -0.003 0.000 0.208 261 L C 2.601 179.500 176.870 0.048 0.000 1.085 261 L CA 1.636 56.505 54.840 0.048 0.000 0.755 261 L CB -0.656 41.451 42.059 0.080 0.000 0.904 261 L HN 0.241 nan 8.230 nan 0.000 0.435 262 Y N 0.554 120.823 120.300 -0.051 0.000 2.200 262 Y HA -0.209 4.339 4.550 -0.003 0.000 0.290 262 Y C 2.362 178.206 175.900 -0.093 0.000 1.137 262 Y CA 1.404 59.444 58.100 -0.100 0.000 1.163 262 Y CB 0.038 38.374 38.460 -0.206 0.000 0.988 262 Y HN -0.002 nan 8.280 nan 0.000 0.518 263 L N -0.174 121.117 121.223 0.113 0.000 2.027 263 L HA -0.202 4.136 4.340 -0.003 0.000 0.206 263 L C 2.302 179.165 176.870 -0.010 0.000 1.074 263 L CA 1.706 56.591 54.840 0.075 0.000 0.745 263 L CB -0.603 41.531 42.059 0.125 0.000 0.898 263 L HN 0.247 nan 8.230 nan 0.000 0.433 264 E N 0.272 120.465 120.200 -0.013 0.000 2.118 264 E HA -0.288 4.060 4.350 -0.003 0.000 0.195 264 E C 2.126 178.686 176.600 -0.067 0.000 0.992 264 E CA 1.229 57.611 56.400 -0.031 0.000 0.804 264 E CB -0.076 29.612 29.700 -0.020 0.000 0.741 264 E HN 0.323 nan 8.360 nan 0.000 0.458 265 K N 0.816 121.148 120.400 -0.113 0.000 2.209 265 K HA -0.154 4.164 4.320 -0.003 0.000 0.204 265 K C 1.208 177.706 176.600 -0.170 0.000 1.048 265 K CA 1.018 57.212 56.287 -0.156 0.000 0.940 265 K CB 0.274 32.633 32.500 -0.236 0.000 0.729 265 K HN -0.052 nan 8.250 nan 0.000 0.451 266 E N -0.517 119.576 120.200 -0.179 0.000 2.444 266 E HA 0.071 4.419 4.350 -0.003 0.000 0.191 266 E C 0.550 177.111 176.600 -0.065 0.000 1.041 266 E CA 0.539 56.859 56.400 -0.133 0.000 0.883 266 E CB 0.806 30.424 29.700 -0.136 0.000 1.024 266 E HN 0.524 nan 8.360 nan 0.000 0.470 267 G N 1.637 110.404 108.800 -0.055 0.000 2.160 267 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.251 267 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.251 267 G C 0.174 175.062 174.900 -0.021 0.000 1.008 267 G CA 0.009 45.088 45.100 -0.034 0.000 0.724 267 G HN 0.186 nan 8.290 nan 0.000 0.514 268 I N 0.654 121.216 120.570 -0.013 0.000 2.404 268 I HA 0.492 4.660 4.170 -0.003 0.000 0.293 268 I C 0.759 176.875 176.117 -0.002 0.000 0.992 268 I CA -1.492 59.809 61.300 0.002 0.000 1.149 268 I CB 1.457 39.477 38.000 0.032 0.000 1.315 268 I HN -0.016 nan 8.210 nan 0.000 0.446 269 I N 5.069 125.628 120.570 -0.020 0.000 2.396 269 I HA 0.225 4.393 4.170 -0.003 0.000 0.292 269 I C 0.613 176.696 176.117 -0.057 0.000 0.999 269 I CA -0.029 61.249 61.300 -0.036 0.000 1.310 269 I CB 1.343 39.312 38.000 -0.052 0.000 1.404 269 I HN 0.647 nan 8.210 nan 0.000 0.496 270 S N 3.421 119.092 115.700 -0.049 0.000 2.578 270 S HA 0.659 5.127 4.470 -0.003 0.000 0.301 270 S C -1.046 173.493 174.600 -0.103 0.000 1.091 270 S CA -0.799 57.358 58.200 -0.073 0.000 1.032 270 S CB 2.411 65.603 63.200 -0.014 0.000 1.064 270 S HN 0.587 nan 8.310 nan 0.000 0.508 271 D N 0.777 121.081 120.400 -0.160 0.000 2.855 271 D HA 0.284 4.922 4.640 -0.003 0.000 0.241 271 D C 0.376 176.662 176.300 -0.023 0.000 1.277 271 D CA -0.602 53.335 54.000 -0.105 0.000 0.918 271 D CB 1.435 42.100 40.800 -0.225 0.000 1.462 271 D HN 0.530 nan 8.370 nan 0.000 0.559 272 L N 2.543 123.764 121.223 -0.003 0.000 2.551 272 L HA 0.205 4.543 4.340 -0.003 0.000 0.228 272 L C 1.417 178.317 176.870 0.050 0.000 1.153 272 L CA 0.827 55.644 54.840 -0.039 0.000 0.851 272 L CB -0.828 41.183 42.059 -0.080 0.000 0.959 272 L HN 0.740 nan 8.230 nan 0.000 0.451 273 G N 0.219 109.112 108.800 0.155 0.000 2.828 273 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.463 273 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.463 273 G C 0.130 175.071 174.900 0.069 0.000 1.394 273 G CA 0.095 45.308 45.100 0.188 0.000 0.862 273 G HN 0.213 nan 8.290 nan 0.000 0.540 274 K N -0.096 120.326 120.400 0.037 0.000 2.306 274 K HA 0.204 4.522 4.320 -0.003 0.000 0.200 274 K C 1.298 177.890 176.600 -0.013 0.000 1.083 274 K CA 0.605 56.898 56.287 0.009 0.000 0.959 274 K CB 0.371 32.876 32.500 0.009 0.000 0.994 274 K HN 0.524 nan 8.250 nan 0.000 0.492 275 R N 0.316 120.798 120.500 -0.030 0.000 2.668 275 R HA 0.331 4.669 4.340 -0.003 0.000 0.279 275 R C -0.428 175.853 176.300 -0.031 0.000 0.976 275 R CA -0.478 55.601 56.100 -0.035 0.000 0.978 275 R CB 1.890 32.159 30.300 -0.052 0.000 1.133 275 R HN -0.109 nan 8.270 nan 0.000 0.484 276 S N 1.302 116.991 115.700 -0.018 0.000 2.592 276 S HA 0.145 4.613 4.470 -0.003 0.000 0.271 276 S C -1.581 173.009 174.600 -0.016 0.000 1.326 276 S CA -1.604 56.590 58.200 -0.010 0.000 1.024 276 S CB 0.697 63.901 63.200 0.006 0.000 0.921 276 S HN 0.374 nan 8.310 nan 0.000 0.527 277 P HA -0.142 nan 4.420 nan 0.000 0.216 277 P C 1.384 178.674 177.300 -0.017 0.000 1.150 277 P CA 0.946 64.029 63.100 -0.029 0.000 0.837 277 P CB 0.000 31.677 31.700 -0.039 0.000 0.786 278 E N -0.236 119.966 120.200 0.004 0.000 2.204 278 E HA -0.154 4.193 4.350 -0.003 0.000 0.195 278 E C 1.763 178.377 176.600 0.023 0.000 0.990 278 E CA 1.176 57.592 56.400 0.026 0.000 0.821 278 E CB -1.099 28.637 29.700 0.060 0.000 0.750 278 E HN 0.208 nan 8.360 nan 0.000 0.477 279 I N 1.886 122.457 120.570 0.002 0.000 2.394 279 I HA -0.084 4.084 4.170 -0.003 0.000 0.251 279 I C 2.520 178.591 176.117 -0.077 0.000 1.136 279 I CA 1.317 62.583 61.300 -0.057 0.000 1.425 279 I CB -1.525 36.433 38.000 -0.069 0.000 1.079 279 I HN 0.216 nan 8.210 nan 0.000 0.425 280 G N 0.538 109.318 108.800 -0.034 0.000 2.422 280 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.218 280 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.218 280 G C 1.827 176.739 174.900 0.021 0.000 1.140 280 G CA 0.777 45.878 45.100 0.003 0.000 0.775 280 G HN 0.468 nan 8.290 nan 0.000 0.545 281 A N 0.161 122.985 122.820 0.008 0.000 1.968 281 A HA 0.177 4.495 4.320 -0.003 0.000 0.217 281 A C 2.524 180.129 177.584 0.035 0.000 1.169 281 A CA 1.497 53.551 52.037 0.028 0.000 0.638 281 A CB -0.356 18.660 19.000 0.025 0.000 0.812 281 A HN 0.220 nan 8.150 nan 0.000 0.446 282 V N 0.136 120.044 119.914 -0.010 0.000 2.427 282 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 282 V C 2.361 178.399 176.094 -0.094 0.000 1.051 282 V CA 1.736 64.007 62.300 -0.048 0.000 1.048 282 V CB -0.647 31.049 31.823 -0.211 0.000 0.666 282 V HN 0.560 nan 8.190 nan 0.000 0.456 283 I N -0.468 120.025 120.570 -0.128 0.000 2.179 283 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 283 I C 2.357 178.504 176.117 0.050 0.000 1.088 283 I CA 1.675 62.916 61.300 -0.098 0.000 1.357 283 I CB -0.221 37.734 38.000 -0.074 0.000 1.051 283 I HN 0.266 nan 8.210 nan 0.000 0.409 284 L N 0.241 121.516 121.223 0.088 0.000 2.046 284 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 284 L C 2.809 179.760 176.870 0.135 0.000 1.077 284 L CA 1.390 56.308 54.840 0.129 0.000 0.747 284 L CB -0.622 41.523 42.059 0.143 0.000 0.896 284 L HN 0.250 nan 8.230 nan 0.000 0.432 285 A N -0.970 121.936 122.820 0.144 0.000 1.902 285 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 285 A C 2.063 179.769 177.584 0.203 0.000 1.181 285 A CA 1.412 53.545 52.037 0.160 0.000 0.623 285 A CB -0.831 18.272 19.000 0.171 0.000 0.818 285 A HN 0.336 nan 8.150 nan 0.000 0.443 286 Y N 0.722 121.029 120.300 0.011 0.000 2.128 286 Y HA -0.200 4.348 4.550 -0.003 0.000 0.284 286 Y C 2.442 178.346 175.900 0.008 0.000 1.154 286 Y CA 1.725 59.827 58.100 0.002 0.000 1.149 286 Y CB -0.143 38.306 38.460 -0.019 0.000 0.976 286 Y HN 0.213 nan 8.280 nan 0.000 0.505 287 K N -0.156 120.349 120.400 0.174 0.000 2.097 287 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 287 K C 2.001 178.641 176.600 0.067 0.000 1.049 287 K CA 1.499 57.844 56.287 0.096 0.000 0.933 287 K CB -0.323 32.226 32.500 0.082 0.000 0.717 287 K HN 0.270 nan 8.250 nan 0.000 0.442 288 E N 0.886 121.131 120.200 0.076 0.000 2.106 288 E HA -0.102 4.246 4.350 -0.003 0.000 0.192 288 E C 1.504 178.121 176.600 0.027 0.000 0.984 288 E CA 0.595 57.029 56.400 0.056 0.000 0.806 288 E CB 0.088 29.829 29.700 0.067 0.000 0.750 288 E HN 0.014 nan 8.360 nan 0.000 0.458 289 V N -1.050 118.868 119.914 0.007 0.000 3.483 289 V HA 0.324 4.442 4.120 -0.003 0.000 0.301 289 V C 0.978 177.037 176.094 -0.058 0.000 1.389 289 V CA 0.885 63.166 62.300 -0.031 0.000 1.101 289 V CB 0.007 31.796 31.823 -0.057 0.000 0.971 289 V HN 0.486 nan 8.190 nan 0.000 0.434 290 G N 0.161 108.937 108.800 -0.040 0.000 2.148 290 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.254 290 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.254 290 G C 0.294 175.142 174.900 -0.086 0.000 0.981 290 G CA 0.177 45.251 45.100 -0.043 0.000 0.670 290 G HN 0.603 nan 8.290 nan 0.000 0.528 291 c N 0.970 119.455 118.600 -0.191 0.000 2.536 291 c HA 0.471 5.039 4.570 -0.003 0.000 0.396 291 c C 0.806 174.869 174.090 -0.046 0.000 1.279 291 c CA -0.951 55.172 56.329 -0.343 0.000 2.148 291 c CB 1.031 42.890 42.510 -1.084 0.000 2.584 291 c HN 0.509 nan 8.230 nan 0.000 0.579 292 D N 1.849 122.279 120.400 0.050 0.000 2.358 292 D HA 0.025 4.663 4.640 -0.003 0.000 0.258 292 D C 0.944 177.417 176.300 0.288 0.000 1.223 292 D CA 0.181 54.271 54.000 0.150 0.000 0.886 292 D CB 0.515 41.365 40.800 0.084 0.000 1.120 292 D HN 0.652 nan 8.370 nan 0.000 0.482 293 I N 3.858 124.549 120.570 0.203 0.000 2.567 293 I HA -0.265 3.903 4.170 -0.003 0.000 0.257 293 I C 1.510 177.630 176.117 0.005 0.000 1.184 293 I CA 0.956 62.293 61.300 0.062 0.000 1.451 293 I CB 0.278 38.278 38.000 0.000 0.000 1.089 293 I HN 0.181 nan 8.210 nan 0.000 0.441 294 K N 1.303 121.727 120.400 0.040 0.000 2.057 294 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 294 K C 1.951 178.567 176.600 0.026 0.000 1.049 294 K CA 1.507 57.807 56.287 0.022 0.000 0.931 294 K CB -0.226 32.292 32.500 0.029 0.000 0.714 294 K HN 0.242 nan 8.250 nan 0.000 0.440 295 K N 0.049 120.489 120.400 0.067 0.000 2.283 295 K HA -0.032 4.286 4.320 -0.003 0.000 0.202 295 K C 1.885 178.509 176.600 0.041 0.000 1.048 295 K CA 0.704 57.038 56.287 0.080 0.000 0.948 295 K CB -0.005 32.578 32.500 0.138 0.000 0.742 295 K HN 0.055 nan 8.250 nan 0.000 0.458 296 L N 0.559 121.754 121.223 -0.046 0.000 1.982 296 L HA -0.033 4.305 4.340 -0.003 0.000 0.206 296 L C 0.984 177.772 176.870 -0.136 0.000 1.078 296 L CA 0.571 55.287 54.840 -0.206 0.000 0.749 296 L CB -0.135 41.632 42.059 -0.487 0.000 0.894 296 L HN 0.129 nan 8.230 nan 0.000 0.436 297 I N 0.000 120.499 120.570 -0.118 0.000 2.984 297 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 297 I CA 0.000 61.254 61.300 -0.077 0.000 1.566 297 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 297 I HN 0.000 nan 8.210 nan 0.000 0.494