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 2ps0_1_A DATA FIRST_RESID 27 DATA SEQUENCE AVVASLKPVG FIASAIADGV TETEVLLPDG ASEHDYSLRP SDVKRLQNAD DATA SEQUENCE LVVWVGPEME AFMQKPVSKL PGAKQVTIAQ LEDVKPLLMK SXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGDFNMHLWL SPEIARATAV AIHGKLVELM PQSRAKLDAN DATA SEQUENCE LKDFEAQLAS TETQVGNELA PLKGKGYFVF HDAYGYFEKQ FGLTPLGHFT DATA SEQUENCE VNPEIQPGAQ RLHEIRTQLV EQKATcVFAE PQFRPAVVES VARGTSVRMG DATA SEQUENCE TLDPLGTNIK LGKTSYSEFL SQLANQYASc LKGD 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.568 177.584 -0.026 0.000 1.274 27 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 27 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 28 V N 1.088 120.986 119.914 -0.027 0.000 2.530 28 V HA 0.434 4.553 4.120 -0.001 0.000 0.282 28 V C -0.033 176.039 176.094 -0.036 0.000 1.048 28 V CA -0.262 62.019 62.300 -0.031 0.000 0.997 28 V CB 1.220 33.024 31.823 -0.033 0.000 0.987 28 V HN 0.695 nan 8.190 nan 0.000 0.477 29 V N 4.854 124.744 119.914 -0.040 0.000 2.357 29 V HA 0.716 4.835 4.120 -0.001 0.000 0.284 29 V C 0.386 176.452 176.094 -0.047 0.000 1.018 29 V CA -0.462 61.810 62.300 -0.046 0.000 0.841 29 V CB 1.398 33.193 31.823 -0.048 0.000 0.991 29 V HN 0.980 nan 8.190 nan 0.000 0.437 30 A N 3.458 126.242 122.820 -0.060 0.000 2.324 30 A HA 0.652 4.972 4.320 -0.001 0.000 0.330 30 A C 1.204 178.744 177.584 -0.074 0.000 1.165 30 A CA 0.151 52.147 52.037 -0.068 0.000 0.813 30 A CB 1.340 20.272 19.000 -0.113 0.000 1.197 30 A HN 1.003 nan 8.150 nan 0.000 0.484 31 S N 2.441 118.119 115.700 -0.037 0.000 2.348 31 S HA 0.004 4.473 4.470 -0.001 0.000 0.221 31 S C 0.577 175.116 174.600 -0.101 0.000 1.033 31 S CA 0.934 59.132 58.200 -0.004 0.000 1.010 31 S CB -0.701 62.535 63.200 0.059 0.000 0.891 31 S HN 0.582 nan 8.310 nan 0.000 0.442 32 L N 0.435 121.511 121.223 -0.245 0.000 2.341 32 L HA 0.511 4.851 4.340 -0.001 0.000 0.267 32 L C 1.183 177.726 176.870 -0.545 0.000 1.009 32 L CA -0.898 53.685 54.840 -0.429 0.000 0.819 32 L CB 1.650 43.310 42.059 -0.665 0.000 1.323 32 L HN -0.055 nan 8.230 nan 0.000 0.425 33 K N 1.380 121.405 120.400 -0.625 0.000 2.032 33 K HA -0.119 4.200 4.320 -0.001 0.000 0.209 33 K C -0.897 174.902 176.600 -1.334 0.000 1.048 33 K CA 1.798 57.586 56.287 -0.832 0.000 0.927 33 K CB -0.508 31.548 32.500 -0.741 0.000 0.712 33 K HN 0.454 nan 8.250 nan 0.000 0.441 34 P HA -0.119 nan 4.420 nan 0.000 0.218 34 P C 1.269 178.332 177.300 -0.396 0.000 1.149 34 P CA 0.895 63.413 63.100 -0.971 0.000 0.817 34 P CB 0.101 31.324 31.700 -0.795 0.000 0.785 35 V N 0.180 119.833 119.914 -0.436 0.000 2.332 35 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 35 V C 2.622 178.597 176.094 -0.199 0.000 1.055 35 V CA 2.495 64.661 62.300 -0.224 0.000 1.038 35 V CB -1.961 29.739 31.823 -0.205 0.000 0.651 35 V HN 0.179 nan 8.190 nan 0.000 0.450 36 G N -0.438 108.183 108.800 -0.298 0.000 2.442 36 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 36 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 36 G C 1.384 176.265 174.900 -0.033 0.000 1.141 36 G CA 0.854 45.834 45.100 -0.201 0.000 0.763 36 G HN 0.426 nan 8.290 nan 0.000 0.554 37 F N 1.043 120.973 119.950 -0.033 0.000 2.102 37 F HA 0.044 4.570 4.527 -0.001 0.000 0.298 37 F C 2.671 178.509 175.800 0.064 0.000 1.105 37 F CA 0.081 58.126 58.000 0.076 0.000 1.239 37 F CB -0.887 38.245 39.000 0.221 0.000 0.991 37 F HN 0.096 nan 8.300 nan 0.000 0.474 38 I N -0.059 120.586 120.570 0.125 0.000 2.179 38 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 38 I C 2.636 178.614 176.117 -0.232 0.000 1.088 38 I CA 1.324 62.508 61.300 -0.195 0.000 1.357 38 I CB -0.906 36.889 38.000 -0.342 0.000 1.051 38 I HN 0.071 nan 8.210 nan 0.000 0.409 39 A N 0.848 123.592 122.820 -0.126 0.000 1.933 39 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 39 A C 2.477 180.024 177.584 -0.061 0.000 1.175 39 A CA 2.258 54.233 52.037 -0.103 0.000 0.628 39 A CB -0.832 18.125 19.000 -0.072 0.000 0.814 39 A HN 0.547 nan 8.150 nan 0.000 0.444 40 S N -0.306 115.395 115.700 0.001 0.000 2.453 40 S HA 0.215 4.685 4.470 -0.001 0.000 0.231 40 S C 1.953 176.579 174.600 0.043 0.000 1.005 40 S CA 1.008 59.232 58.200 0.040 0.000 0.949 40 S CB -0.405 62.854 63.200 0.097 0.000 0.774 40 S HN 0.805 nan 8.310 nan 0.000 0.510 41 A N 2.250 125.085 122.820 0.025 0.000 1.898 41 A HA 0.112 4.431 4.320 -0.001 0.000 0.216 41 A C 2.149 179.731 177.584 -0.004 0.000 1.181 41 A CA 1.360 53.425 52.037 0.046 0.000 0.620 41 A CB -0.521 18.510 19.000 0.051 0.000 0.819 41 A HN 0.527 nan 8.150 nan 0.000 0.442 42 I N -0.653 119.864 120.570 -0.089 0.000 2.480 42 I HA -0.016 4.154 4.170 -0.001 0.000 0.251 42 I C 2.546 178.659 176.117 -0.007 0.000 1.124 42 I CA 1.265 62.535 61.300 -0.050 0.000 1.444 42 I CB -1.420 36.521 38.000 -0.097 0.000 1.098 42 I HN 0.320 nan 8.210 nan 0.000 0.428 43 A N 0.047 122.857 122.820 -0.017 0.000 2.251 43 A HA -0.058 4.262 4.320 -0.001 0.000 0.209 43 A C 0.703 178.291 177.584 0.008 0.000 1.187 43 A CA -0.085 51.947 52.037 -0.007 0.000 0.823 43 A CB -0.738 18.253 19.000 -0.016 0.000 0.846 43 A HN 0.324 nan 8.150 nan 0.000 0.486 44 D N -0.271 120.142 120.400 0.021 0.000 2.472 44 D HA 0.339 4.979 4.640 -0.001 0.000 0.248 44 D C 1.384 177.700 176.300 0.027 0.000 1.174 44 D CA 1.730 55.748 54.000 0.030 0.000 0.883 44 D CB 0.067 40.895 40.800 0.046 0.000 1.149 44 D HN 0.484 nan 8.370 nan 0.000 0.488 45 G N 1.943 110.755 108.800 0.021 0.000 2.162 45 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 45 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 45 G C 0.834 175.741 174.900 0.012 0.000 0.976 45 G CA 0.407 45.517 45.100 0.018 0.000 0.655 45 G HN 0.495 nan 8.290 nan 0.000 0.533 46 V N -1.475 118.444 119.914 0.008 0.000 2.948 46 V HA 0.529 4.649 4.120 -0.001 0.000 0.234 46 V C 1.126 177.217 176.094 -0.005 0.000 1.205 46 V CA 1.903 64.203 62.300 -0.000 0.000 1.234 46 V CB 1.087 32.907 31.823 -0.004 0.000 1.020 46 V HN 0.667 nan 8.190 nan 0.000 0.491 47 T N -0.974 113.577 114.554 -0.005 0.000 2.739 47 T HA 0.445 4.794 4.350 -0.001 0.000 0.303 47 T C -1.767 172.930 174.700 -0.004 0.000 1.389 47 T CA -0.528 61.567 62.100 -0.007 0.000 1.001 47 T CB 1.868 70.728 68.868 -0.014 0.000 1.436 47 T HN 0.244 nan 8.240 nan 0.000 0.500 48 E N 1.024 121.220 120.200 -0.006 0.000 2.373 48 E HA 0.526 4.875 4.350 -0.001 0.000 0.263 48 E C -0.510 176.085 176.600 -0.009 0.000 1.073 48 E CA -0.146 56.252 56.400 -0.004 0.000 0.894 48 E CB 0.800 30.497 29.700 -0.006 0.000 1.008 48 E HN 0.444 nan 8.360 nan 0.000 0.420 49 T N 2.145 116.696 114.554 -0.005 0.000 2.797 49 T HA 0.405 4.755 4.350 -0.001 0.000 0.279 49 T C -0.535 174.153 174.700 -0.020 0.000 0.991 49 T CA -0.824 61.267 62.100 -0.014 0.000 0.979 49 T CB 0.782 69.646 68.868 -0.006 0.000 0.943 49 T HN 0.305 nan 8.240 nan 0.000 0.444 50 E N 1.309 121.488 120.200 -0.035 0.000 2.277 50 E HA 0.658 5.008 4.350 -0.001 0.000 0.266 50 E C -1.161 175.399 176.600 -0.067 0.000 0.901 50 E CA -1.000 55.374 56.400 -0.043 0.000 0.782 50 E CB 2.432 32.111 29.700 -0.036 0.000 1.228 50 E HN 0.226 nan 8.360 nan 0.000 0.424 51 V N 3.383 123.247 119.914 -0.083 0.000 2.540 51 V HA 0.162 4.282 4.120 -0.001 0.000 0.302 51 V C 0.975 177.004 176.094 -0.108 0.000 1.035 51 V CA -0.395 61.831 62.300 -0.122 0.000 0.873 51 V CB 1.457 33.171 31.823 -0.181 0.000 0.992 51 V HN 0.719 nan 8.190 nan 0.000 0.428 52 L N 3.365 124.533 121.223 -0.092 0.000 2.023 52 L HA 0.054 4.394 4.340 -0.001 0.000 0.205 52 L C 1.085 177.846 176.870 -0.182 0.000 1.073 52 L CA 1.152 55.958 54.840 -0.058 0.000 0.745 52 L CB -0.024 42.067 42.059 0.053 0.000 0.900 52 L HN 0.451 nan 8.230 nan 0.000 0.435 53 L N 2.037 123.081 121.223 -0.298 0.000 2.433 53 L HA 0.223 4.563 4.340 -0.001 0.000 0.275 53 L C -2.131 174.478 176.870 -0.434 0.000 1.128 53 L CA -1.448 53.037 54.840 -0.592 0.000 0.875 53 L CB 0.204 41.958 42.059 -0.508 0.000 1.171 53 L HN -0.178 nan 8.230 nan 0.000 0.463 54 P HA 0.074 nan 4.420 nan 0.000 0.269 54 P C -1.145 176.023 177.300 -0.220 0.000 1.215 54 P CA -0.320 62.636 63.100 -0.239 0.000 0.780 54 P CB 0.376 31.977 31.700 -0.165 0.000 0.898 55 D N 0.881 121.191 120.400 -0.150 0.000 2.493 55 D HA 0.238 4.878 4.640 -0.001 0.000 0.240 55 D C 1.619 177.851 176.300 -0.113 0.000 1.142 55 D CA 1.791 55.720 54.000 -0.118 0.000 0.872 55 D CB 0.072 40.829 40.800 -0.072 0.000 1.173 55 D HN 0.677 nan 8.370 nan 0.000 0.467 56 G N 1.063 109.793 108.800 -0.116 0.000 2.284 56 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.230 56 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.230 56 G C 0.499 175.296 174.900 -0.171 0.000 1.021 56 G CA 0.235 45.260 45.100 -0.127 0.000 0.619 56 G HN 0.872 nan 8.290 nan 0.000 0.510 57 A N 0.036 122.744 122.820 -0.186 0.000 2.304 57 A HA 0.806 5.126 4.320 -0.001 0.000 0.271 57 A C 0.595 178.068 177.584 -0.185 0.000 1.091 57 A CA 1.012 52.928 52.037 -0.201 0.000 0.812 57 A CB 1.119 19.937 19.000 -0.303 0.000 1.056 57 A HN 1.578 nan 8.150 nan 0.000 0.489 58 S N -0.561 115.073 115.700 -0.110 0.000 2.475 58 S HA 0.303 4.772 4.470 -0.001 0.000 0.298 58 S C 1.165 175.792 174.600 0.045 0.000 1.119 58 S CA -0.112 58.104 58.200 0.026 0.000 1.085 58 S CB 0.821 64.146 63.200 0.208 0.000 1.028 58 S HN 0.746 nan 8.310 nan 0.000 0.489 59 E N 3.729 123.943 120.200 0.023 0.000 2.267 59 E HA -0.203 4.146 4.350 -0.001 0.000 0.197 59 E C 0.337 176.972 176.600 0.059 0.000 0.998 59 E CA 1.450 57.866 56.400 0.026 0.000 0.830 59 E CB -0.440 29.209 29.700 -0.085 0.000 0.751 59 E HN 0.822 nan 8.360 nan 0.000 0.491 60 H N -0.112 119.133 119.070 0.292 0.000 2.551 60 H HA 0.211 4.766 4.556 -0.001 0.000 0.271 60 H C -0.165 175.308 175.328 0.241 0.000 0.984 60 H CA 0.595 56.797 56.048 0.256 0.000 1.164 60 H CB 0.574 30.449 29.762 0.188 0.000 1.437 60 H HN 0.163 nan 8.280 nan 0.000 0.550 61 D N -0.003 120.585 120.400 0.313 0.000 2.978 61 D HA 0.088 4.727 4.640 -0.001 0.000 0.268 61 D C -1.568 174.839 176.300 0.177 0.000 1.252 61 D CA -0.318 53.822 54.000 0.234 0.000 0.771 61 D CB -0.150 40.796 40.800 0.243 0.000 1.361 61 D HN 0.019 nan 8.370 nan 0.000 0.558 62 Y N 0.109 120.360 120.300 -0.082 0.000 2.544 62 Y HA 0.656 5.205 4.550 -0.001 0.000 0.342 62 Y C -1.356 174.340 175.900 -0.341 0.000 1.062 62 Y CA -0.724 57.171 58.100 -0.340 0.000 1.023 62 Y CB 2.077 40.100 38.460 -0.728 0.000 1.308 62 Y HN 0.004 nan 8.280 nan 0.000 0.457 63 S N 4.767 119.867 115.700 -1.001 0.000 2.521 63 S HA 0.573 5.043 4.470 -0.001 0.000 0.295 63 S C -1.131 172.890 174.600 -0.966 0.000 1.098 63 S CA -0.869 56.929 58.200 -0.670 0.000 0.999 63 S CB 1.339 64.328 63.200 -0.353 0.000 1.034 63 S HN 0.626 nan 8.310 nan 0.000 0.483 64 L N 2.934 123.892 121.223 -0.441 0.000 2.490 64 L HA 0.210 4.549 4.340 -0.001 0.000 0.274 64 L C 0.977 177.714 176.870 -0.222 0.000 1.201 64 L CA -0.024 54.672 54.840 -0.240 0.000 0.869 64 L CB 0.135 42.195 42.059 0.001 0.000 1.123 64 L HN 0.512 nan 8.230 nan 0.000 0.484 65 R N 3.455 123.869 120.500 -0.144 0.000 2.679 65 R HA 0.111 4.450 4.340 -0.001 0.000 0.269 65 R C -1.455 174.813 176.300 -0.055 0.000 1.076 65 R CA -1.447 54.599 56.100 -0.091 0.000 1.160 65 R CB 0.061 30.337 30.300 -0.039 0.000 1.054 65 R HN 0.375 nan 8.270 nan 0.000 0.507 66 P HA -0.277 nan 4.420 nan 0.000 0.216 66 P C 1.238 178.522 177.300 -0.025 0.000 1.154 66 P CA 1.800 64.879 63.100 -0.035 0.000 0.865 66 P CB 0.116 31.796 31.700 -0.032 0.000 0.789 67 S N -1.388 114.300 115.700 -0.021 0.000 2.383 67 S HA -0.169 4.301 4.470 -0.001 0.000 0.227 67 S C 1.751 176.345 174.600 -0.010 0.000 1.026 67 S CA 1.359 59.550 58.200 -0.015 0.000 0.981 67 S CB -1.317 61.876 63.200 -0.013 0.000 0.818 67 S HN 0.033 nan 8.310 nan 0.000 0.472 68 D N 1.757 122.157 120.400 0.001 0.000 2.133 68 D HA -0.083 4.557 4.640 -0.001 0.000 0.195 68 D C 2.125 178.426 176.300 0.001 0.000 0.997 68 D CA 1.326 55.337 54.000 0.017 0.000 0.840 68 D CB -0.685 40.151 40.800 0.060 0.000 0.947 68 D HN 0.358 nan 8.370 nan 0.000 0.452 69 V N 0.626 120.534 119.914 -0.010 0.000 2.332 69 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 69 V C 2.389 178.465 176.094 -0.029 0.000 1.055 69 V CA 1.636 63.922 62.300 -0.023 0.000 1.038 69 V CB -0.398 31.409 31.823 -0.026 0.000 0.651 69 V HN 0.087 nan 8.190 nan 0.000 0.450 70 K N 0.343 120.728 120.400 -0.025 0.000 2.057 70 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 70 K C 2.269 178.852 176.600 -0.028 0.000 1.050 70 K CA 1.356 57.628 56.287 -0.025 0.000 0.935 70 K CB -0.266 32.221 32.500 -0.021 0.000 0.715 70 K HN 0.354 nan 8.250 nan 0.000 0.439 71 R N 0.050 120.535 120.500 -0.025 0.000 2.103 71 R HA -0.127 4.213 4.340 -0.001 0.000 0.242 71 R C 2.309 178.586 176.300 -0.038 0.000 1.142 71 R CA 1.730 57.813 56.100 -0.028 0.000 0.960 71 R CB -0.533 29.753 30.300 -0.024 0.000 0.858 71 R HN 0.187 nan 8.270 nan 0.000 0.439 72 L N 0.520 121.715 121.223 -0.046 0.000 2.017 72 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 72 L C 2.531 179.363 176.870 -0.065 0.000 1.073 72 L CA 1.531 56.331 54.840 -0.068 0.000 0.745 72 L CB -0.427 41.579 42.059 -0.088 0.000 0.894 72 L HN 0.260 nan 8.230 nan 0.000 0.432 73 Q N -0.365 119.402 119.800 -0.054 0.000 2.170 73 Q HA -0.144 4.196 4.340 -0.001 0.000 0.203 73 Q C 1.395 177.372 176.000 -0.039 0.000 0.976 73 Q CA 1.136 56.911 55.803 -0.047 0.000 0.858 73 Q CB 0.007 28.721 28.738 -0.039 0.000 0.907 73 Q HN 0.501 nan 8.270 nan 0.000 0.433 74 N N -0.301 118.377 118.700 -0.036 0.000 2.230 74 N HA 0.164 4.904 4.740 -0.001 0.000 0.202 74 N C -0.526 174.965 175.510 -0.031 0.000 1.119 74 N CA -0.023 53.009 53.050 -0.030 0.000 0.851 74 N CB 0.662 39.133 38.487 -0.026 0.000 0.990 74 N HN 0.066 nan 8.380 nan 0.000 0.497 75 A N 0.808 123.605 122.820 -0.037 0.000 2.462 75 A HA 0.059 4.379 4.320 -0.001 0.000 0.243 75 A C 0.930 178.494 177.584 -0.034 0.000 1.076 75 A CA -0.031 51.984 52.037 -0.037 0.000 0.773 75 A CB 0.535 19.507 19.000 -0.046 0.000 1.010 75 A HN 0.090 nan 8.150 nan 0.000 0.493 76 D N -0.285 120.097 120.400 -0.030 0.000 2.183 76 D HA 0.040 4.679 4.640 -0.001 0.000 0.203 76 D C 0.050 176.333 176.300 -0.029 0.000 0.969 76 D CA 1.461 55.444 54.000 -0.028 0.000 0.842 76 D CB 0.035 40.819 40.800 -0.027 0.000 0.957 76 D HN 0.338 nan 8.370 nan 0.000 0.484 77 L N -0.045 121.160 121.223 -0.030 0.000 2.505 77 L HA 0.294 4.634 4.340 -0.001 0.000 0.259 77 L C -1.638 175.214 176.870 -0.029 0.000 0.952 77 L CA -0.658 54.167 54.840 -0.026 0.000 0.840 77 L CB 2.470 44.515 42.059 -0.023 0.000 1.358 77 L HN -0.358 nan 8.230 nan 0.000 0.409 78 V N 4.693 124.591 119.914 -0.026 0.000 2.417 78 V HA 0.665 4.785 4.120 -0.001 0.000 0.291 78 V C -0.655 175.463 176.094 0.040 0.000 1.024 78 V CA -0.661 61.619 62.300 -0.034 0.000 0.861 78 V CB 1.869 33.625 31.823 -0.111 0.000 0.985 78 V HN 0.508 nan 8.190 nan 0.000 0.436 79 V N 5.250 125.198 119.914 0.057 0.000 2.448 79 V HA 0.686 4.806 4.120 -0.001 0.000 0.295 79 V C -0.690 175.536 176.094 0.221 0.000 1.025 79 V CA -0.412 61.962 62.300 0.123 0.000 0.859 79 V CB 1.621 33.459 31.823 0.025 0.000 0.988 79 V HN 0.983 nan 8.190 nan 0.000 0.431 80 W N 3.644 124.895 121.300 -0.083 0.000 3.074 80 W HA 0.616 5.276 4.660 -0.001 0.000 0.332 80 W C -0.309 176.171 176.519 -0.066 0.000 1.253 80 W CA -0.992 56.295 57.345 -0.096 0.000 1.180 80 W CB 0.614 30.003 29.460 -0.118 0.000 1.445 80 W HN 0.226 nan 8.180 nan 0.000 0.573 81 V N 2.296 122.090 119.914 -0.200 0.000 2.283 81 V HA 0.334 4.454 4.120 -0.001 0.000 0.243 81 V C 1.224 176.872 176.094 -0.743 0.000 1.039 81 V CA 2.798 64.906 62.300 -0.319 0.000 1.016 81 V CB -1.103 30.675 31.823 -0.075 0.000 0.650 81 V HN 1.213 nan 8.190 nan 0.000 0.449 82 G N -1.498 106.608 108.800 -1.157 0.000 2.368 82 G HA2 0.091 4.051 3.960 -0.001 0.000 0.302 82 G HA3 0.091 4.051 3.960 -0.001 0.000 0.302 82 G C -2.644 171.743 174.900 -0.856 0.000 1.329 82 G CA 0.012 44.185 45.100 -1.543 0.000 0.935 82 G HN -0.023 nan 8.290 nan 0.000 0.590 83 P HA -0.042 nan 4.420 nan 0.000 0.221 83 P C 0.891 178.188 177.300 -0.006 0.000 1.145 83 P CA 1.383 64.482 63.100 -0.002 0.000 0.795 83 P CB 0.161 31.903 31.700 0.070 0.000 0.775 84 E N -1.997 118.167 120.200 -0.060 0.000 2.489 84 E HA 0.026 4.376 4.350 -0.001 0.000 0.193 84 E C 1.553 178.158 176.600 0.009 0.000 1.057 84 E CA 0.174 56.574 56.400 -0.000 0.000 0.866 84 E CB -0.115 29.593 29.700 0.015 0.000 0.916 84 E HN 0.198 nan 8.360 nan 0.000 0.500 85 M N 0.430 120.005 119.600 -0.042 0.000 3.204 85 M HA 0.134 4.614 4.480 -0.001 0.000 0.189 85 M C -0.507 175.776 176.300 -0.029 0.000 1.723 85 M CA 0.984 56.271 55.300 -0.022 0.000 1.510 85 M CB 0.495 33.066 32.600 -0.048 0.000 0.954 85 M HN -0.311 nan 8.290 nan 0.000 0.583 86 E N 1.470 121.604 120.200 -0.109 0.000 1.979 86 E HA 0.434 4.783 4.350 -0.001 0.000 0.285 86 E C 0.836 177.232 176.600 -0.341 0.000 1.188 86 E CA 0.349 56.475 56.400 -0.458 0.000 1.214 86 E CB -0.246 29.096 29.700 -0.595 0.000 1.210 86 E HN 0.500 nan 8.360 nan 0.000 0.477 87 A N 1.985 124.739 122.820 -0.109 0.000 1.978 87 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 87 A C 1.663 179.259 177.584 0.021 0.000 1.170 87 A CA 1.111 53.169 52.037 0.035 0.000 0.636 87 A CB -0.837 18.228 19.000 0.108 0.000 0.810 87 A HN 0.689 nan 8.150 nan 0.000 0.448 88 F N -2.394 117.630 119.950 0.122 0.000 2.494 88 F HA 0.082 4.608 4.527 -0.001 0.000 0.298 88 F C 1.654 177.465 175.800 0.018 0.000 1.106 88 F CA 1.108 59.148 58.000 0.067 0.000 1.452 88 F CB -0.525 38.527 39.000 0.087 0.000 1.085 88 F HN 0.114 nan 8.300 nan 0.000 0.569 89 M N -0.295 119.161 119.600 -0.241 0.000 2.308 89 M HA 0.063 4.543 4.480 -0.001 0.000 0.269 89 M C 2.124 178.164 176.300 -0.433 0.000 1.040 89 M CA 0.130 55.250 55.300 -0.299 0.000 1.024 89 M CB 0.118 32.410 32.600 -0.513 0.000 1.465 89 M HN 0.305 nan 8.290 nan 0.000 0.517 90 Q N 1.452 121.117 119.800 -0.226 0.000 2.061 90 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 90 Q C 1.925 177.844 176.000 -0.136 0.000 0.984 90 Q CA 1.874 57.607 55.803 -0.117 0.000 0.846 90 Q CB 0.115 28.929 28.738 0.126 0.000 0.902 90 Q HN 0.382 nan 8.270 nan 0.000 0.421 91 K N -0.358 119.991 120.400 -0.085 0.000 2.001 91 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 91 K C -0.814 175.727 176.600 -0.097 0.000 1.048 91 K CA 1.325 57.576 56.287 -0.061 0.000 0.932 91 K CB -0.567 31.917 32.500 -0.028 0.000 0.715 91 K HN 0.282 nan 8.250 nan 0.000 0.437 92 P HA -0.105 nan 4.420 nan 0.000 0.217 92 P C 1.503 178.695 177.300 -0.181 0.000 1.150 92 P CA 1.041 64.064 63.100 -0.128 0.000 0.832 92 P CB 0.013 31.643 31.700 -0.117 0.000 0.787 93 V N 1.471 121.201 119.914 -0.306 0.000 2.427 93 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 93 V C 2.919 178.898 176.094 -0.191 0.000 1.051 93 V CA 2.391 64.466 62.300 -0.374 0.000 1.048 93 V CB -1.659 29.652 31.823 -0.855 0.000 0.666 93 V HN 0.300 nan 8.190 nan 0.000 0.456 94 S N 0.163 115.786 115.700 -0.129 0.000 2.442 94 S HA -0.235 4.235 4.470 -0.001 0.000 0.236 94 S C 1.815 176.395 174.600 -0.034 0.000 1.007 94 S CA 1.398 59.575 58.200 -0.037 0.000 0.965 94 S CB -0.446 62.749 63.200 -0.009 0.000 0.773 94 S HN 0.669 nan 8.310 nan 0.000 0.504 95 K N 0.463 120.830 120.400 -0.055 0.000 2.366 95 K HA 0.252 4.572 4.320 -0.001 0.000 0.198 95 K C 0.385 176.961 176.600 -0.040 0.000 1.044 95 K CA 0.181 56.443 56.287 -0.042 0.000 0.973 95 K CB -0.228 32.244 32.500 -0.047 0.000 0.767 95 K HN 0.413 nan 8.250 nan 0.000 0.475 96 L N 1.960 123.152 121.223 -0.052 0.000 2.439 96 L HA 0.201 4.541 4.340 -0.001 0.000 0.261 96 L C -2.133 174.723 176.870 -0.023 0.000 1.153 96 L CA -2.348 52.465 54.840 -0.044 0.000 0.808 96 L CB -0.044 41.977 42.059 -0.063 0.000 1.126 96 L HN -0.187 nan 8.230 nan 0.000 0.460 97 P HA -0.002 nan 4.420 nan 0.000 0.266 97 P C 0.698 177.999 177.300 0.001 0.000 1.195 97 P CA 0.045 63.140 63.100 -0.008 0.000 0.768 97 P CB 0.709 32.403 31.700 -0.010 0.000 0.838 98 G N 2.450 111.256 108.800 0.010 0.000 2.475 98 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.220 98 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.220 98 G C 1.387 176.296 174.900 0.015 0.000 1.125 98 G CA 0.813 45.925 45.100 0.021 0.000 0.755 98 G HN 0.590 nan 8.290 nan 0.000 0.565 99 A N -0.180 122.643 122.820 0.005 0.000 2.172 99 A HA 0.145 4.465 4.320 -0.001 0.000 0.216 99 A C 1.990 179.571 177.584 -0.004 0.000 1.154 99 A CA 1.228 53.265 52.037 -0.001 0.000 0.701 99 A CB -0.086 18.910 19.000 -0.006 0.000 0.789 99 A HN 0.383 nan 8.150 nan 0.000 0.465 100 K N -0.343 120.055 120.400 -0.004 0.000 2.455 100 K HA 0.116 4.436 4.320 -0.001 0.000 0.206 100 K C -0.133 176.464 176.600 -0.004 0.000 1.027 100 K CA -0.027 56.253 56.287 -0.011 0.000 1.113 100 K CB 0.361 32.848 32.500 -0.021 0.000 0.850 100 K HN 0.812 nan 8.250 nan 0.000 0.503 101 Q N -0.616 119.196 119.800 0.021 0.000 2.379 101 Q HA 0.431 4.771 4.340 -0.001 0.000 0.278 101 Q C -1.212 174.840 176.000 0.087 0.000 1.068 101 Q CA -0.962 54.877 55.803 0.060 0.000 0.816 101 Q CB 2.142 30.928 28.738 0.080 0.000 1.387 101 Q HN -0.189 nan 8.270 nan 0.000 0.413 102 V N 2.155 122.141 119.914 0.120 0.000 2.350 102 V HA 0.350 4.469 4.120 -0.001 0.000 0.285 102 V C -0.528 175.651 176.094 0.141 0.000 1.014 102 V CA -0.417 61.939 62.300 0.092 0.000 0.831 102 V CB 1.575 33.420 31.823 0.038 0.000 1.000 102 V HN 0.908 nan 8.190 nan 0.000 0.433 103 T N 6.620 121.207 114.554 0.054 0.000 2.910 103 T HA 0.402 4.752 4.350 -0.001 0.000 0.323 103 T C 1.471 176.032 174.700 -0.232 0.000 1.091 103 T CA -0.162 61.827 62.100 -0.185 0.000 0.960 103 T CB 0.500 69.302 68.868 -0.110 0.000 1.024 103 T HN 0.409 nan 8.240 nan 0.000 0.509 104 I N 1.914 122.332 120.570 -0.253 0.000 2.163 104 I HA -0.228 3.942 4.170 -0.001 0.000 0.243 104 I C 2.761 178.767 176.117 -0.185 0.000 1.085 104 I CA 1.321 62.519 61.300 -0.169 0.000 1.347 104 I CB -0.357 37.566 38.000 -0.129 0.000 1.044 104 I HN 0.626 nan 8.210 nan 0.000 0.408 105 A N -0.198 122.474 122.820 -0.246 0.000 2.070 105 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 105 A C 2.116 179.594 177.584 -0.176 0.000 1.159 105 A CA 1.457 53.368 52.037 -0.211 0.000 0.656 105 A CB -0.470 18.393 19.000 -0.229 0.000 0.800 105 A HN 0.557 nan 8.150 nan 0.000 0.453 106 Q N -0.747 118.950 119.800 -0.172 0.000 2.319 106 Q HA 0.319 4.659 4.340 -0.001 0.000 0.202 106 Q C -0.413 175.535 176.000 -0.086 0.000 0.896 106 Q CA -0.377 55.356 55.803 -0.117 0.000 0.942 106 Q CB 0.189 28.866 28.738 -0.101 0.000 1.083 106 Q HN 0.581 nan 8.270 nan 0.000 0.510 107 L N 1.612 122.781 121.223 -0.091 0.000 2.453 107 L HA -0.020 4.320 4.340 -0.001 0.000 0.272 107 L C 1.474 178.307 176.870 -0.062 0.000 1.182 107 L CA -0.334 54.468 54.840 -0.064 0.000 0.858 107 L CB 0.538 42.560 42.059 -0.061 0.000 1.120 107 L HN 0.129 nan 8.230 nan 0.000 0.474 108 E N 1.288 121.462 120.200 -0.043 0.000 2.118 108 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 108 E C 1.120 177.694 176.600 -0.043 0.000 0.992 108 E CA 1.292 57.668 56.400 -0.040 0.000 0.804 108 E CB 0.056 29.741 29.700 -0.025 0.000 0.741 108 E HN 0.614 nan 8.360 nan 0.000 0.458 109 D N -0.247 120.130 120.400 -0.038 0.000 2.347 109 D HA -0.039 4.601 4.640 -0.001 0.000 0.215 109 D C 1.807 178.077 176.300 -0.050 0.000 0.976 109 D CA 0.224 54.203 54.000 -0.036 0.000 0.884 109 D CB 0.388 41.175 40.800 -0.022 0.000 0.915 109 D HN 0.026 nan 8.370 nan 0.000 0.526 110 V N 0.589 120.461 119.914 -0.070 0.000 2.685 110 V HA -0.079 4.041 4.120 -0.001 0.000 0.244 110 V C 2.244 178.263 176.094 -0.124 0.000 1.054 110 V CA 0.744 62.987 62.300 -0.095 0.000 1.076 110 V CB -0.066 31.689 31.823 -0.113 0.000 0.725 110 V HN 0.056 nan 8.190 nan 0.000 0.467 111 K N 0.848 121.169 120.400 -0.133 0.000 2.044 111 K HA -0.164 4.156 4.320 -0.001 0.000 0.210 111 K C -0.243 176.240 176.600 -0.195 0.000 1.049 111 K CA 2.008 58.184 56.287 -0.185 0.000 0.927 111 K CB -1.324 31.089 32.500 -0.145 0.000 0.713 111 K HN 0.465 nan 8.250 nan 0.000 0.443 112 P HA -0.109 nan 4.420 nan 0.000 0.230 112 P C 0.885 178.142 177.300 -0.071 0.000 1.158 112 P CA 1.141 64.190 63.100 -0.086 0.000 0.769 112 P CB 0.031 31.701 31.700 -0.050 0.000 0.807 113 L N -1.507 119.673 121.223 -0.071 0.000 2.585 113 L HA 0.155 4.495 4.340 -0.001 0.000 0.226 113 L C 1.236 178.137 176.870 0.052 0.000 1.113 113 L CA -0.244 54.591 54.840 -0.009 0.000 0.876 113 L CB -0.337 41.718 42.059 -0.006 0.000 1.072 113 L HN -0.111 nan 8.230 nan 0.000 0.468 114 L N 2.072 123.240 121.223 -0.091 0.000 2.453 114 L HA 0.111 4.450 4.340 -0.001 0.000 0.272 114 L C 0.232 177.134 176.870 0.053 0.000 1.182 114 L CA 0.449 55.236 54.840 -0.088 0.000 0.858 114 L CB 0.593 42.260 42.059 -0.653 0.000 1.120 114 L HN 0.217 nan 8.230 nan 0.000 0.474 115 M N 1.371 121.108 119.600 0.228 0.000 2.383 115 M HA 0.395 4.874 4.480 -0.001 0.000 0.325 115 M C 0.103 176.575 176.300 0.287 0.000 1.092 115 M CA -0.843 54.535 55.300 0.130 0.000 0.961 115 M CB 2.244 34.709 32.600 -0.225 0.000 1.672 115 M HN 0.279 nan 8.290 nan 0.000 0.438 116 K N 1.997 122.534 120.400 0.229 0.000 2.155 116 K HA 0.144 4.464 4.320 -0.001 0.000 0.203 116 K C 0.442 177.033 176.600 -0.015 0.000 1.052 116 K CA 1.283 57.589 56.287 0.032 0.000 0.948 116 K CB 0.050 32.495 32.500 -0.093 0.000 0.728 116 K HN 0.947 nan 8.250 nan 0.000 0.448 139 D N -1.777 118.593 120.400 -0.049 0.000 2.485 139 D HA 0.198 4.838 4.640 -0.001 0.000 0.068 139 D C -0.799 175.369 176.300 -0.219 0.000 1.457 139 D CA -0.330 53.555 54.000 -0.192 0.000 1.133 139 D CB -0.244 40.445 40.800 -0.185 0.000 2.781 139 D HN 0.062 nan 8.370 nan 0.000 0.220 140 F N 2.282 122.249 119.950 0.029 0.000 2.418 140 F HA 0.273 4.800 4.527 -0.001 0.000 0.341 140 F C 1.236 177.080 175.800 0.073 0.000 1.120 140 F CA -0.327 57.701 58.000 0.046 0.000 1.232 140 F CB 0.234 39.269 39.000 0.057 0.000 1.175 140 F HN -0.027 nan 8.300 nan 0.000 0.569 141 N N 2.806 121.682 118.700 0.293 0.000 2.483 141 N HA 0.007 4.747 4.740 -0.001 0.000 0.264 141 N C 0.116 175.839 175.510 0.355 0.000 1.197 141 N CA 0.198 53.419 53.050 0.284 0.000 0.927 141 N CB 0.652 39.260 38.487 0.202 0.000 1.065 141 N HN 0.509 nan 8.380 nan 0.000 0.461 142 M N 2.752 122.467 119.600 0.191 0.000 2.475 142 M HA 0.050 4.529 4.480 -0.001 0.000 0.283 142 M C -0.389 175.786 176.300 -0.209 0.000 1.165 142 M CA -0.119 55.184 55.300 0.004 0.000 0.976 142 M CB -0.851 31.731 32.600 -0.029 0.000 1.428 142 M HN 0.393 nan 8.290 nan 0.000 0.495 143 H N 0.673 119.648 119.070 -0.158 0.000 2.768 143 H HA 0.245 4.801 4.556 -0.001 0.000 0.219 143 H C 1.337 176.133 175.328 -0.888 0.000 1.898 143 H CA 0.020 55.595 56.048 -0.788 0.000 1.313 143 H CB -0.239 29.132 29.762 -0.652 0.000 1.701 143 H HN 0.225 nan 8.280 nan 0.000 0.534 144 L N -0.259 120.616 121.223 -0.580 0.000 2.291 144 L HA -0.082 4.257 4.340 -0.001 0.000 0.214 144 L C 1.551 178.283 176.870 -0.229 0.000 1.120 144 L CA 0.568 55.089 54.840 -0.531 0.000 0.799 144 L CB -0.302 41.565 42.059 -0.320 0.000 0.925 144 L HN 0.713 nan 8.230 nan 0.000 0.446 145 W N -0.553 120.770 121.300 0.038 0.000 2.825 145 W HA 0.053 4.712 4.660 -0.000 0.000 0.243 145 W C 1.346 178.130 176.519 0.441 0.000 1.293 145 W CA 0.046 57.507 57.345 0.193 0.000 1.403 145 W CB -0.742 28.825 29.460 0.178 0.000 1.134 145 W HN -0.049 nan 8.180 nan 0.000 0.666 146 L N 1.384 122.628 121.223 0.034 0.000 2.607 146 L HA 0.166 4.506 4.340 -0.001 0.000 0.228 146 L C 1.152 178.241 176.870 0.365 0.000 1.123 146 L CA 0.040 55.045 54.840 0.276 0.000 0.890 146 L CB -0.193 41.932 42.059 0.110 0.000 1.103 146 L HN -0.019 nan 8.230 nan 0.000 0.468 147 S N 0.044 115.869 115.700 0.208 0.000 2.420 147 S HA 0.297 4.767 4.470 -0.001 0.000 0.313 147 S C -1.632 173.108 174.600 0.233 0.000 1.079 147 S CA -1.515 56.789 58.200 0.174 0.000 1.104 147 S CB 1.223 64.417 63.200 -0.010 0.000 0.969 147 S HN -0.114 nan 8.310 nan 0.000 0.471 148 P HA -0.132 nan 4.420 nan 0.000 0.216 148 P C 1.342 178.738 177.300 0.161 0.000 1.153 148 P CA 1.060 64.324 63.100 0.273 0.000 0.858 148 P CB 0.196 32.001 31.700 0.175 0.000 0.789 149 E N -0.734 119.513 120.200 0.078 0.000 2.072 149 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 149 E C 2.113 178.738 176.600 0.042 0.000 0.985 149 E CA 0.987 57.414 56.400 0.046 0.000 0.801 149 E CB -0.738 28.969 29.700 0.013 0.000 0.750 149 E HN 0.328 nan 8.360 nan 0.000 0.452 150 I N 0.821 121.403 120.570 0.020 0.000 2.315 150 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 150 I C 2.391 178.518 176.117 0.017 0.000 1.117 150 I CA 0.840 62.128 61.300 -0.021 0.000 1.404 150 I CB -0.269 37.659 38.000 -0.119 0.000 1.071 150 I HN -0.017 nan 8.210 nan 0.000 0.419 151 A N 0.792 123.657 122.820 0.076 0.000 1.933 151 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 151 A C 2.405 180.079 177.584 0.150 0.000 1.175 151 A CA 1.437 53.508 52.037 0.058 0.000 0.628 151 A CB -0.544 18.483 19.000 0.045 0.000 0.814 151 A HN 0.282 nan 8.150 nan 0.000 0.444 152 R N -0.710 119.913 120.500 0.205 0.000 2.080 152 R HA -0.156 4.184 4.340 -0.001 0.000 0.236 152 R C 2.508 178.870 176.300 0.104 0.000 1.137 152 R CA 1.456 57.684 56.100 0.213 0.000 0.943 152 R CB -0.479 29.903 30.300 0.137 0.000 0.846 152 R HN 0.514 nan 8.270 nan 0.000 0.431 153 A N 0.003 122.852 122.820 0.049 0.000 1.940 153 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 153 A C 2.143 179.724 177.584 -0.005 0.000 1.176 153 A CA 2.029 54.074 52.037 0.013 0.000 0.631 153 A CB -0.726 18.269 19.000 -0.009 0.000 0.814 153 A HN 0.356 nan 8.150 nan 0.000 0.446 154 T N 0.226 114.769 114.554 -0.019 0.000 2.708 154 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 154 T C 2.241 176.895 174.700 -0.078 0.000 1.037 154 T CA 1.559 63.628 62.100 -0.052 0.000 1.146 154 T CB -0.437 68.388 68.868 -0.071 0.000 0.865 154 T HN 0.604 nan 8.240 nan 0.000 0.435 155 A N 0.978 123.734 122.820 -0.107 0.000 1.902 155 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 155 A C 2.586 180.145 177.584 -0.042 0.000 1.181 155 A CA 1.276 53.203 52.037 -0.183 0.000 0.623 155 A CB -1.018 17.786 19.000 -0.327 0.000 0.818 155 A HN 0.347 nan 8.150 nan 0.000 0.443 156 V N -0.108 119.809 119.914 0.005 0.000 2.295 156 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 156 V C 3.071 179.204 176.094 0.065 0.000 1.049 156 V CA 2.028 64.348 62.300 0.033 0.000 1.024 156 V CB -1.263 30.572 31.823 0.020 0.000 0.648 156 V HN 0.621 nan 8.190 nan 0.000 0.447 157 A N -0.177 122.658 122.820 0.026 0.000 1.902 157 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 157 A C 2.185 179.780 177.584 0.018 0.000 1.181 157 A CA 1.990 54.039 52.037 0.020 0.000 0.623 157 A CB -0.548 18.451 19.000 -0.002 0.000 0.818 157 A HN 0.510 nan 8.150 nan 0.000 0.443 158 I N -1.333 119.237 120.570 0.001 0.000 2.142 158 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 158 I C 2.523 178.645 176.117 0.008 0.000 1.078 158 I CA 1.939 63.230 61.300 -0.014 0.000 1.343 158 I CB -0.619 37.348 38.000 -0.056 0.000 1.046 158 I HN 0.639 nan 8.210 nan 0.000 0.405 159 H N 0.903 119.942 119.070 -0.052 0.000 2.289 159 H HA -0.176 4.379 4.556 -0.001 0.000 0.296 159 H C 2.195 177.512 175.328 -0.019 0.000 1.091 159 H CA 2.195 58.223 56.048 -0.032 0.000 1.274 159 H CB -0.555 29.194 29.762 -0.022 0.000 1.364 159 H HN 0.271 nan 8.280 nan 0.000 0.490 160 G N 0.787 109.621 108.800 0.056 0.000 2.446 160 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 160 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 160 G C 1.622 176.486 174.900 -0.061 0.000 1.168 160 G CA 0.850 45.954 45.100 0.007 0.000 0.771 160 G HN 0.304 nan 8.290 nan 0.000 0.551 161 K N 0.199 120.576 120.400 -0.039 0.000 2.057 161 K HA 0.071 4.390 4.320 -0.001 0.000 0.207 161 K C 2.554 179.114 176.600 -0.067 0.000 1.049 161 K CA 0.621 56.883 56.287 -0.041 0.000 0.931 161 K CB -0.540 31.948 32.500 -0.021 0.000 0.714 161 K HN 0.340 nan 8.250 nan 0.000 0.440 162 L N 0.789 121.956 121.223 -0.092 0.000 2.141 162 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 162 L C 2.385 179.177 176.870 -0.130 0.000 1.094 162 L CA 0.441 55.221 54.840 -0.100 0.000 0.763 162 L CB -0.379 41.624 42.059 -0.093 0.000 0.908 162 L HN -0.113 nan 8.230 nan 0.000 0.437 163 V N -0.039 119.751 119.914 -0.206 0.000 2.343 163 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 163 V C 2.290 178.323 176.094 -0.101 0.000 1.051 163 V CA 1.768 63.955 62.300 -0.189 0.000 1.036 163 V CB -0.425 31.232 31.823 -0.278 0.000 0.654 163 V HN 0.476 nan 8.190 nan 0.000 0.451 164 E N -0.125 120.025 120.200 -0.082 0.000 2.150 164 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 164 E C 2.145 178.720 176.600 -0.041 0.000 0.985 164 E CA 1.004 57.375 56.400 -0.049 0.000 0.814 164 E CB -0.085 29.593 29.700 -0.037 0.000 0.752 164 E HN 0.512 nan 8.360 nan 0.000 0.466 165 L N -0.457 120.739 121.223 -0.046 0.000 2.249 165 L HA 0.080 4.420 4.340 -0.001 0.000 0.207 165 L C 1.258 178.107 176.870 -0.036 0.000 1.090 165 L CA 0.573 55.391 54.840 -0.037 0.000 0.802 165 L CB 0.222 42.259 42.059 -0.036 0.000 0.947 165 L HN 0.058 nan 8.230 nan 0.000 0.453 166 M N 0.418 119.991 119.600 -0.045 0.000 2.693 166 M HA 0.222 4.701 4.480 -0.001 0.000 0.224 166 M C -1.874 174.401 176.300 -0.042 0.000 1.149 166 M CA -1.194 54.083 55.300 -0.039 0.000 0.622 166 M CB 1.427 34.004 32.600 -0.039 0.000 1.443 166 M HN -0.223 nan 8.290 nan 0.000 0.431 167 P HA -0.214 nan 4.420 nan 0.000 0.225 167 P C 1.194 178.481 177.300 -0.022 0.000 1.148 167 P CA 1.251 64.332 63.100 -0.031 0.000 0.779 167 P CB -0.053 31.633 31.700 -0.023 0.000 0.780 168 Q N 0.156 119.945 119.800 -0.019 0.000 2.364 168 Q HA -0.035 4.304 4.340 -0.001 0.000 0.207 168 Q C 0.841 176.835 176.000 -0.010 0.000 0.970 168 Q CA 1.387 57.183 55.803 -0.012 0.000 0.888 168 Q CB -0.890 27.841 28.738 -0.010 0.000 0.951 168 Q HN 0.158 nan 8.270 nan 0.000 0.469 169 S N 0.589 116.279 115.700 -0.017 0.000 2.601 169 S HA 0.228 4.697 4.470 -0.001 0.000 0.244 169 S C 1.134 175.727 174.600 -0.013 0.000 1.001 169 S CA -0.372 57.821 58.200 -0.012 0.000 0.984 169 S CB 0.476 63.666 63.200 -0.016 0.000 0.842 169 S HN 0.371 nan 8.310 nan 0.000 0.474 170 R N 2.256 122.746 120.500 -0.015 0.000 2.091 170 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 170 R C 2.174 178.492 176.300 0.029 0.000 1.136 170 R CA 1.690 57.782 56.100 -0.013 0.000 0.959 170 R CB -0.455 29.839 30.300 -0.010 0.000 0.856 170 R HN 0.409 nan 8.270 nan 0.000 0.437 171 A N 0.989 123.826 122.820 0.029 0.000 1.902 171 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 171 A C 2.069 179.683 177.584 0.050 0.000 1.181 171 A CA 1.749 53.810 52.037 0.041 0.000 0.623 171 A CB -0.384 18.633 19.000 0.029 0.000 0.818 171 A HN 0.289 nan 8.150 nan 0.000 0.443 172 K N 0.006 120.429 120.400 0.040 0.000 2.062 172 K HA 0.068 4.388 4.320 -0.001 0.000 0.205 172 K C 1.739 178.378 176.600 0.065 0.000 1.051 172 K CA 1.221 57.535 56.287 0.044 0.000 0.941 172 K CB -0.570 31.947 32.500 0.029 0.000 0.719 172 K HN 0.439 nan 8.250 nan 0.000 0.440 173 L N 0.691 121.953 121.223 0.064 0.000 2.042 173 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 173 L C 1.837 178.861 176.870 0.257 0.000 1.076 173 L CA 1.499 56.406 54.840 0.112 0.000 0.749 173 L CB -0.520 41.530 42.059 -0.015 0.000 0.893 173 L HN 0.214 nan 8.230 nan 0.000 0.432 174 D N 0.054 120.597 120.400 0.239 0.000 2.117 174 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 174 D C 2.233 178.592 176.300 0.097 0.000 0.987 174 D CA 1.534 55.661 54.000 0.211 0.000 0.829 174 D CB -0.081 40.810 40.800 0.152 0.000 0.961 174 D HN 0.319 nan 8.370 nan 0.000 0.460 175 A N 0.916 123.788 122.820 0.087 0.000 1.898 175 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 175 A C 1.996 179.628 177.584 0.080 0.000 1.181 175 A CA 1.311 53.389 52.037 0.067 0.000 0.620 175 A CB -0.467 18.567 19.000 0.057 0.000 0.819 175 A HN 0.105 nan 8.150 nan 0.000 0.442 176 N N -0.158 118.598 118.700 0.094 0.000 2.104 176 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 176 N C 1.550 177.140 175.510 0.134 0.000 1.024 176 N CA 1.434 54.548 53.050 0.107 0.000 0.853 176 N CB -0.560 37.982 38.487 0.091 0.000 1.008 176 N HN 0.402 nan 8.380 nan 0.000 0.424 177 L N 1.657 122.944 121.223 0.107 0.000 2.017 177 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 177 L C 1.862 178.799 176.870 0.112 0.000 1.073 177 L CA 1.740 56.629 54.840 0.081 0.000 0.745 177 L CB -0.445 41.541 42.059 -0.122 0.000 0.894 177 L HN 0.029 nan 8.230 nan 0.000 0.432 178 K N -0.570 119.867 120.400 0.062 0.000 2.032 178 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 178 K C 1.766 178.412 176.600 0.077 0.000 1.048 178 K CA 1.701 58.020 56.287 0.053 0.000 0.927 178 K CB -0.321 32.199 32.500 0.034 0.000 0.712 178 K HN 0.334 nan 8.250 nan 0.000 0.441 179 D N 0.212 120.671 120.400 0.099 0.000 2.144 179 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 179 D C 1.559 177.946 176.300 0.145 0.000 0.984 179 D CA 0.813 54.876 54.000 0.104 0.000 0.834 179 D CB -0.205 40.659 40.800 0.107 0.000 0.955 179 D HN 0.124 nan 8.370 nan 0.000 0.465 180 F N 1.403 121.382 119.950 0.048 0.000 2.113 180 F HA -0.184 4.342 4.527 -0.001 0.000 0.297 180 F C 2.322 178.166 175.800 0.073 0.000 1.103 180 F CA 1.373 59.414 58.000 0.069 0.000 1.248 180 F CB 0.130 39.168 39.000 0.063 0.000 0.999 180 F HN -0.193 nan 8.300 nan 0.000 0.475 181 E N 1.002 121.204 120.200 0.003 0.000 2.077 181 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 181 E C 2.086 178.621 176.600 -0.108 0.000 0.989 181 E CA 1.637 57.980 56.400 -0.096 0.000 0.800 181 E CB -0.626 29.083 29.700 0.016 0.000 0.746 181 E HN 0.410 nan 8.360 nan 0.000 0.452 182 A N 0.239 123.031 122.820 -0.046 0.000 1.877 182 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 182 A C 2.277 179.830 177.584 -0.051 0.000 1.186 182 A CA 1.930 53.947 52.037 -0.032 0.000 0.620 182 A CB -0.853 18.146 19.000 -0.002 0.000 0.822 182 A HN 0.353 nan 8.150 nan 0.000 0.443 183 Q N -0.677 119.086 119.800 -0.062 0.000 2.084 183 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 183 Q C 1.874 177.812 176.000 -0.104 0.000 0.978 183 Q CA 1.714 57.482 55.803 -0.058 0.000 0.844 183 Q CB -0.550 28.182 28.738 -0.011 0.000 0.898 183 Q HN 0.517 nan 8.270 nan 0.000 0.426 184 L N 0.100 121.183 121.223 -0.233 0.000 2.017 184 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 184 L C 2.080 178.905 176.870 -0.075 0.000 1.073 184 L CA 2.263 56.983 54.840 -0.200 0.000 0.745 184 L CB -1.179 40.633 42.059 -0.412 0.000 0.894 184 L HN 0.224 nan 8.230 nan 0.000 0.432 185 A N -1.477 121.298 122.820 -0.076 0.000 1.908 185 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 185 A C 2.412 179.989 177.584 -0.011 0.000 1.181 185 A CA 2.176 54.198 52.037 -0.026 0.000 0.627 185 A CB -1.053 17.931 19.000 -0.026 0.000 0.818 185 A HN 0.537 nan 8.150 nan 0.000 0.445 186 S N -0.627 115.060 115.700 -0.022 0.000 2.368 186 S HA -0.131 4.339 4.470 -0.001 0.000 0.225 186 S C 2.069 176.658 174.600 -0.018 0.000 1.030 186 S CA 1.818 60.008 58.200 -0.017 0.000 0.999 186 S CB -0.537 62.651 63.200 -0.019 0.000 0.844 186 S HN 0.718 nan 8.310 nan 0.000 0.459 187 T N 2.067 116.609 114.554 -0.020 0.000 2.746 187 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 187 T C 1.700 176.391 174.700 -0.014 0.000 1.039 187 T CA 1.174 63.257 62.100 -0.027 0.000 1.142 187 T CB -0.297 68.554 68.868 -0.028 0.000 0.866 187 T HN 0.483 nan 8.240 nan 0.000 0.444 188 E N 0.495 120.730 120.200 0.060 0.000 2.085 188 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 188 E C 2.454 179.121 176.600 0.112 0.000 0.994 188 E CA 1.443 57.952 56.400 0.181 0.000 0.801 188 E CB -0.198 29.614 29.700 0.186 0.000 0.743 188 E HN 0.389 nan 8.360 nan 0.000 0.453 189 T N 1.078 115.658 114.554 0.042 0.000 2.708 189 T HA -0.198 4.151 4.350 -0.001 0.000 0.266 189 T C 1.856 176.539 174.700 -0.029 0.000 1.037 189 T CA 1.360 63.468 62.100 0.013 0.000 1.146 189 T CB -0.189 68.680 68.868 0.002 0.000 0.865 189 T HN 0.198 nan 8.240 nan 0.000 0.435 190 Q N 0.166 119.934 119.800 -0.053 0.000 2.020 190 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 190 Q C 2.600 178.512 176.000 -0.146 0.000 0.982 190 Q CA 1.224 56.979 55.803 -0.081 0.000 0.838 190 Q CB -0.423 28.272 28.738 -0.072 0.000 0.899 190 Q HN 0.311 nan 8.270 nan 0.000 0.423 191 V N 0.592 120.359 119.914 -0.244 0.000 2.343 191 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 191 V C 2.240 178.017 176.094 -0.528 0.000 1.051 191 V CA 1.971 63.987 62.300 -0.473 0.000 1.036 191 V CB -1.238 30.104 31.823 -0.802 0.000 0.654 191 V HN 0.577 nan 8.190 nan 0.000 0.451 192 G N -0.150 108.432 108.800 -0.364 0.000 2.469 192 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.219 192 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.219 192 G C 1.441 176.292 174.900 -0.082 0.000 1.150 192 G CA 1.399 46.449 45.100 -0.082 0.000 0.763 192 G HN 0.576 nan 8.290 nan 0.000 0.561 193 N N 0.373 119.023 118.700 -0.084 0.000 2.106 193 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 193 N C 2.081 177.548 175.510 -0.073 0.000 1.029 193 N CA 1.604 54.617 53.050 -0.061 0.000 0.848 193 N CB -0.286 38.172 38.487 -0.048 0.000 1.007 193 N HN 0.307 nan 8.380 nan 0.000 0.423 194 E N -0.021 120.118 120.200 -0.101 0.000 2.171 194 E HA -0.109 4.240 4.350 -0.001 0.000 0.197 194 E C 1.508 178.057 176.600 -0.085 0.000 0.997 194 E CA 1.227 57.575 56.400 -0.088 0.000 0.810 194 E CB -0.161 29.477 29.700 -0.104 0.000 0.738 194 E HN 0.503 nan 8.360 nan 0.000 0.467 195 L N -0.934 120.214 121.223 -0.125 0.000 2.513 195 L HA 0.292 4.632 4.340 -0.001 0.000 0.222 195 L C 2.283 179.114 176.870 -0.064 0.000 1.096 195 L CA 0.375 55.147 54.840 -0.114 0.000 0.857 195 L CB -0.278 41.659 42.059 -0.203 0.000 1.026 195 L HN 0.159 nan 8.230 nan 0.000 0.469 196 A N 1.899 124.689 122.820 -0.051 0.000 1.884 196 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 196 A C -0.033 177.543 177.584 -0.014 0.000 1.197 196 A CA 2.000 54.022 52.037 -0.025 0.000 0.637 196 A CB -1.919 17.069 19.000 -0.020 0.000 0.827 196 A HN 0.291 nan 8.150 nan 0.000 0.450 197 P HA -0.090 nan 4.420 nan 0.000 0.225 197 P C 1.091 178.399 177.300 0.012 0.000 1.148 197 P CA 0.865 63.965 63.100 0.001 0.000 0.779 197 P CB -0.169 31.532 31.700 0.001 0.000 0.780 198 L N -1.342 119.888 121.223 0.011 0.000 2.477 198 L HA 0.101 4.440 4.340 -0.001 0.000 0.220 198 L C 0.987 177.886 176.870 0.049 0.000 1.106 198 L CA 0.046 54.907 54.840 0.035 0.000 0.851 198 L CB -0.579 41.496 42.059 0.027 0.000 0.994 198 L HN -0.118 nan 8.230 nan 0.000 0.462 199 K N 1.005 121.419 120.400 0.023 0.000 2.511 199 K HA 0.167 4.486 4.320 -0.001 0.000 0.280 199 K C 1.136 177.755 176.600 0.031 0.000 1.008 199 K CA 0.844 57.145 56.287 0.023 0.000 1.050 199 K CB 0.228 32.729 32.500 0.003 0.000 0.889 199 K HN 0.256 nan 8.250 nan 0.000 0.484 200 G N 2.383 111.203 108.800 0.034 0.000 2.234 200 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.235 200 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.235 200 G C -0.270 174.656 174.900 0.044 0.000 0.997 200 G CA -0.323 44.791 45.100 0.024 0.000 0.623 200 G HN 0.519 nan 8.290 nan 0.000 0.514 201 K N 1.338 121.794 120.400 0.093 0.000 2.276 201 K HA 0.496 4.816 4.320 -0.001 0.000 0.283 201 K C 0.840 177.549 176.600 0.181 0.000 1.044 201 K CA 0.187 56.557 56.287 0.138 0.000 0.944 201 K CB 1.302 33.907 32.500 0.176 0.000 1.012 201 K HN 0.293 nan 8.250 nan 0.000 0.472 202 G N 2.413 111.279 108.800 0.110 0.000 2.420 202 G HA2 0.450 4.410 3.960 -0.001 0.000 0.284 202 G HA3 0.450 4.410 3.960 -0.001 0.000 0.284 202 G C -0.984 174.022 174.900 0.177 0.000 1.177 202 G CA -0.264 44.838 45.100 0.003 0.000 0.841 202 G HN 0.668 nan 8.290 nan 0.000 0.527 203 Y N -1.160 119.187 120.300 0.080 0.000 2.677 203 Y HA 0.702 5.251 4.550 -0.001 0.000 0.334 203 Y C -1.866 174.110 175.900 0.128 0.000 1.196 203 Y CA -2.153 56.074 58.100 0.211 0.000 1.059 203 Y CB 1.033 39.720 38.460 0.377 0.000 1.315 203 Y HN 0.401 nan 8.280 nan 0.000 0.455 204 F N 1.811 122.028 119.950 0.444 0.000 2.508 204 F HA 0.716 5.242 4.527 -0.001 0.000 0.325 204 F C 0.131 176.351 175.800 0.699 0.000 1.090 204 F CA -0.944 57.309 58.000 0.421 0.000 0.945 204 F CB 2.231 41.401 39.000 0.283 0.000 1.156 204 F HN 0.599 nan 8.300 nan 0.000 0.463 205 V N 0.437 120.813 119.914 0.769 0.000 2.994 205 V HA 0.447 4.567 4.120 -0.001 0.000 0.318 205 V C 0.412 176.946 176.094 0.733 0.000 1.085 205 V CA -0.590 62.100 62.300 0.651 0.000 0.998 205 V CB 1.583 33.636 31.823 0.382 0.000 1.063 205 V HN 0.869 nan 8.190 nan 0.000 0.447 206 F N 1.317 121.516 119.950 0.415 0.000 2.060 206 F HA 0.074 4.600 4.527 -0.001 0.000 0.295 206 F C 1.319 177.370 175.800 0.419 0.000 1.120 206 F CA 1.891 60.066 58.000 0.291 0.000 1.205 206 F CB 0.116 39.204 39.000 0.147 0.000 0.986 206 F HN 0.908 nan 8.300 nan 0.000 0.470 207 H N -1.018 118.204 119.070 0.253 0.000 2.834 207 H HA 0.206 4.762 4.556 -0.001 0.000 0.369 207 H C -1.192 174.165 175.328 0.048 0.000 1.174 207 H CA -0.829 55.243 56.048 0.040 0.000 1.165 207 H CB 0.997 30.703 29.762 -0.094 0.000 1.820 207 H HN -0.051 nan 8.280 nan 0.000 0.558 208 D N 1.641 121.876 120.400 -0.274 0.000 2.662 208 D HA 0.237 4.876 4.640 -0.001 0.000 0.228 208 D C 0.584 176.499 176.300 -0.642 0.000 1.093 208 D CA 0.430 54.133 54.000 -0.495 0.000 1.075 208 D CB -0.637 39.688 40.800 -0.792 0.000 1.122 208 D HN 0.594 nan 8.370 nan 0.000 0.475 209 A N 1.376 123.624 122.820 -0.954 0.000 2.288 209 A HA 0.084 4.404 4.320 -0.001 0.000 0.216 209 A C 0.646 177.663 177.584 -0.946 0.000 1.199 209 A CA -0.051 51.050 52.037 -1.560 0.000 0.891 209 A CB -0.017 17.934 19.000 -1.747 0.000 0.923 209 A HN 0.428 nan 8.150 nan 0.000 0.500 210 Y N -1.071 119.115 120.300 -0.190 0.000 2.481 210 Y HA 0.260 4.810 4.550 -0.001 0.000 0.247 210 Y C 2.274 178.249 175.900 0.126 0.000 1.151 210 Y CA -0.235 57.886 58.100 0.035 0.000 1.238 210 Y CB -0.191 38.364 38.460 0.157 0.000 1.179 210 Y HN 0.256 nan 8.280 nan 0.000 0.524 211 G N 0.200 109.071 108.800 0.118 0.000 2.469 211 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 211 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 211 G C 1.215 176.099 174.900 -0.027 0.000 1.150 211 G CA 1.281 46.388 45.100 0.011 0.000 0.763 211 G HN 0.410 nan 8.290 nan 0.000 0.561 212 Y N -0.785 119.553 120.300 0.064 0.000 2.181 212 Y HA 0.003 4.552 4.550 -0.000 0.000 0.288 212 Y C 2.396 178.343 175.900 0.078 0.000 1.146 212 Y CA 1.273 59.400 58.100 0.045 0.000 1.164 212 Y CB -0.490 37.985 38.460 0.025 0.000 0.982 212 Y HN 0.230 nan 8.280 nan 0.000 0.515 213 F N 0.977 121.037 119.950 0.184 0.000 2.113 213 F HA -0.175 4.352 4.527 -0.001 0.000 0.297 213 F C 2.085 177.965 175.800 0.133 0.000 1.103 213 F CA 1.698 59.811 58.000 0.189 0.000 1.248 213 F CB -0.178 38.983 39.000 0.269 0.000 0.999 213 F HN 0.012 nan 8.300 nan 0.000 0.475 214 E N 0.009 120.363 120.200 0.256 0.000 2.106 214 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 214 E C 1.998 178.571 176.600 -0.044 0.000 0.984 214 E CA 1.379 57.830 56.400 0.084 0.000 0.806 214 E CB -0.159 29.638 29.700 0.162 0.000 0.750 214 E HN 0.267 nan 8.360 nan 0.000 0.458 215 K N 1.304 121.668 120.400 -0.059 0.000 2.057 215 K HA -0.243 4.076 4.320 -0.001 0.000 0.206 215 K C 2.206 178.691 176.600 -0.191 0.000 1.050 215 K CA 1.546 57.767 56.287 -0.110 0.000 0.935 215 K CB -0.032 32.400 32.500 -0.113 0.000 0.715 215 K HN -0.069 nan 8.250 nan 0.000 0.439 216 Q N -0.456 119.160 119.800 -0.306 0.000 2.096 216 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 216 Q C 0.921 176.498 176.000 -0.704 0.000 0.982 216 Q CA 2.030 57.476 55.803 -0.596 0.000 0.850 216 Q CB -0.127 28.053 28.738 -0.931 0.000 0.901 216 Q HN 0.413 nan 8.270 nan 0.000 0.422 217 F N -1.315 118.457 119.950 -0.296 0.000 2.653 217 F HA 0.434 4.960 4.527 -0.001 0.000 0.304 217 F C 1.336 177.004 175.800 -0.220 0.000 1.092 217 F CA 0.226 58.038 58.000 -0.313 0.000 1.279 217 F CB 0.823 39.510 39.000 -0.522 0.000 1.044 217 F HN 0.228 nan 8.300 nan 0.000 0.564 218 G N 0.957 109.724 108.800 -0.055 0.000 2.136 218 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 218 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 218 G C 0.212 175.096 174.900 -0.027 0.000 0.989 218 G CA -0.253 44.822 45.100 -0.041 0.000 0.682 218 G HN 0.265 nan 8.290 nan 0.000 0.522 219 L N 1.054 122.258 121.223 -0.033 0.000 2.439 219 L HA 0.501 4.841 4.340 -0.001 0.000 0.269 219 L C 1.203 178.096 176.870 0.038 0.000 1.179 219 L CA 0.745 55.595 54.840 0.017 0.000 0.828 219 L CB 0.953 42.985 42.059 -0.044 0.000 1.106 219 L HN 0.366 nan 8.230 nan 0.000 0.467 220 T N -0.349 114.241 114.554 0.059 0.000 3.327 220 T HA 0.371 4.720 4.350 -0.001 0.000 0.373 220 T C -2.421 172.079 174.700 -0.333 0.000 1.589 220 T CA -1.803 60.248 62.100 -0.083 0.000 1.497 220 T CB 0.527 69.361 68.868 -0.056 0.000 1.032 220 T HN 0.261 nan 8.240 nan 0.000 0.640 221 P HA 0.224 nan 4.420 nan 0.000 0.271 221 P C 0.908 177.822 177.300 -0.643 0.000 1.216 221 P CA -0.582 61.944 63.100 -0.956 0.000 0.776 221 P CB 1.503 32.919 31.700 -0.473 0.000 0.881 222 L N 1.121 121.861 121.223 -0.805 0.000 2.217 222 L HA 0.151 4.490 4.340 -0.001 0.000 0.211 222 L C 1.472 177.788 176.870 -0.923 0.000 1.107 222 L CA 1.446 55.814 54.840 -0.786 0.000 0.783 222 L CB -0.543 40.999 42.059 -0.863 0.000 0.919 222 L HN 0.692 nan 8.230 nan 0.000 0.442 223 G N -1.690 106.476 108.800 -1.056 0.000 2.345 223 G HA2 0.156 4.116 3.960 -0.001 0.000 0.285 223 G HA3 0.156 4.116 3.960 -0.001 0.000 0.285 223 G C -1.659 173.128 174.900 -0.188 0.000 1.297 223 G CA -0.690 44.037 45.100 -0.621 0.000 0.875 223 G HN 0.168 nan 8.290 nan 0.000 0.506 224 H N -1.228 117.956 119.070 0.190 0.000 2.747 224 H HA 0.638 5.193 4.556 -0.001 0.000 0.371 224 H C 0.242 175.772 175.328 0.336 0.000 1.161 224 H CA -0.910 55.346 56.048 0.347 0.000 1.167 224 H CB 1.593 31.476 29.762 0.202 0.000 1.732 224 H HN 0.245 nan 8.280 nan 0.000 0.544 225 F N 1.588 121.683 119.950 0.242 0.000 2.084 225 F HA -0.102 4.425 4.527 -0.000 0.000 0.296 225 F C 1.648 177.413 175.800 -0.059 0.000 1.111 225 F CA 1.828 59.843 58.000 0.025 0.000 1.224 225 F CB 0.125 39.086 39.000 -0.065 0.000 0.991 225 F HN 0.666 nan 8.300 nan 0.000 0.471 226 T N -3.773 110.825 114.554 0.074 0.000 2.916 226 T HA 0.547 4.896 4.350 -0.001 0.000 0.292 226 T C 0.528 175.279 174.700 0.085 0.000 1.055 226 T CA -0.681 61.398 62.100 -0.035 0.000 1.009 226 T CB 1.929 70.592 68.868 -0.341 0.000 1.118 226 T HN -0.191 nan 8.240 nan 0.000 0.497 227 V N 0.931 120.871 119.914 0.044 0.000 2.326 227 V HA 0.167 4.287 4.120 -0.001 0.000 0.238 227 V C 1.390 177.417 176.094 -0.112 0.000 1.038 227 V CA 0.775 63.061 62.300 -0.024 0.000 1.032 227 V CB -0.517 31.310 31.823 0.007 0.000 0.675 227 V HN 0.951 nan 8.190 nan 0.000 0.467 228 N N 2.144 120.748 118.700 -0.159 0.000 2.420 228 N HA 0.138 4.878 4.740 -0.001 0.000 0.249 228 N C -1.985 173.351 175.510 -0.291 0.000 1.033 228 N CA -1.447 51.441 53.050 -0.271 0.000 0.944 228 N CB 1.933 40.330 38.487 -0.149 0.000 1.113 228 N HN 0.172 nan 8.380 nan 0.000 0.502 229 P HA -0.015 nan 4.420 nan 0.000 0.239 229 P C 0.091 177.094 177.300 -0.494 0.000 1.184 229 P CA 0.866 63.559 63.100 -0.679 0.000 0.760 229 P CB 0.552 31.560 31.700 -1.153 0.000 0.884 230 E N 0.588 120.693 120.200 -0.158 0.000 2.140 230 E HA 0.024 4.374 4.350 -0.001 0.000 0.191 230 E C 1.297 177.916 176.600 0.030 0.000 0.973 230 E CA 0.160 56.591 56.400 0.051 0.000 0.829 230 E CB -0.689 29.097 29.700 0.144 0.000 0.781 230 E HN 0.381 nan 8.360 nan 0.000 0.466 231 I N 1.197 121.759 120.570 -0.015 0.000 2.453 231 I HA 0.027 4.196 4.170 -0.001 0.000 0.300 231 I C 0.107 176.219 176.117 -0.007 0.000 1.159 231 I CA -0.467 60.833 61.300 0.000 0.000 1.379 231 I CB -0.067 37.931 38.000 -0.003 0.000 1.460 231 I HN -0.073 nan 8.210 nan 0.000 0.601 232 Q N 8.541 128.363 119.800 0.037 0.000 2.283 232 Q HA 0.199 4.539 4.340 -0.001 0.000 0.301 232 Q C -2.055 173.979 176.000 0.055 0.000 1.063 232 Q CA -1.082 54.761 55.803 0.067 0.000 0.952 232 Q CB 0.570 29.368 28.738 0.101 0.000 1.166 232 Q HN 0.575 nan 8.270 nan 0.000 0.381 233 P HA 0.162 nan 4.420 nan 0.000 0.275 233 P C -0.289 177.051 177.300 0.068 0.000 1.227 233 P CA -0.239 62.900 63.100 0.064 0.000 0.781 233 P CB 1.058 32.816 31.700 0.098 0.000 0.906 234 G N 1.123 109.949 108.800 0.043 0.000 2.616 234 G HA2 0.336 4.296 3.960 -0.001 0.000 0.268 234 G HA3 0.336 4.296 3.960 -0.001 0.000 0.268 234 G C 1.116 176.038 174.900 0.038 0.000 1.213 234 G CA -0.090 45.033 45.100 0.039 0.000 0.926 234 G HN 0.500 nan 8.290 nan 0.000 0.523 235 A N -0.940 121.901 122.820 0.035 0.000 2.070 235 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 235 A C 2.138 179.746 177.584 0.040 0.000 1.159 235 A CA 1.899 53.957 52.037 0.036 0.000 0.656 235 A CB -0.582 18.432 19.000 0.023 0.000 0.800 235 A HN 0.773 nan 8.150 nan 0.000 0.453 236 Q N -1.622 118.196 119.800 0.030 0.000 2.028 236 Q HA -0.357 3.983 4.340 -0.001 0.000 0.213 236 Q C 1.605 177.648 176.000 0.071 0.000 1.017 236 Q CA 2.764 58.588 55.803 0.036 0.000 0.875 236 Q CB -0.005 28.744 28.738 0.018 0.000 0.962 236 Q HN 0.565 nan 8.270 nan 0.000 0.413 237 R N -3.394 117.117 120.500 0.018 0.000 1.167 237 R HA -0.123 4.216 4.340 -0.001 0.000 0.009 237 R C 1.330 177.569 176.300 -0.103 0.000 0.962 237 R CA 1.490 57.563 56.100 -0.044 0.000 1.989 237 R CB -1.780 28.508 30.300 -0.019 0.000 0.114 237 R HN 0.282 nan 8.270 nan 0.000 0.733 238 L N 1.798 122.993 121.223 -0.048 0.000 2.131 238 L HA -0.030 4.310 4.340 -0.001 0.000 0.210 238 L C 2.503 179.332 176.870 -0.067 0.000 1.092 238 L CA 2.257 57.055 54.840 -0.070 0.000 0.759 238 L CB -0.580 41.499 42.059 0.033 0.000 0.903 238 L HN 0.494 nan 8.230 nan 0.000 0.435 239 H N -0.179 118.833 119.070 -0.097 0.000 2.363 239 H HA -0.135 4.420 4.556 -0.001 0.000 0.301 239 H C 1.914 177.172 175.328 -0.116 0.000 1.074 239 H CA 1.670 57.666 56.048 -0.087 0.000 1.354 239 H CB 0.393 30.123 29.762 -0.054 0.000 1.397 239 H HN 0.437 nan 8.280 nan 0.000 0.516 240 E N 0.545 120.583 120.200 -0.269 0.000 2.058 240 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 240 E C 2.472 178.866 176.600 -0.344 0.000 0.997 240 E CA 1.356 57.570 56.400 -0.310 0.000 0.801 240 E CB 0.046 29.642 29.700 -0.174 0.000 0.746 240 E HN 0.509 nan 8.360 nan 0.000 0.450 241 I N 0.661 120.971 120.570 -0.432 0.000 2.163 241 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 241 I C 2.761 178.538 176.117 -0.568 0.000 1.085 241 I CA 1.139 61.992 61.300 -0.745 0.000 1.347 241 I CB -0.235 37.107 38.000 -1.096 0.000 1.044 241 I HN 0.033 nan 8.210 nan 0.000 0.408 242 R N 0.370 120.649 120.500 -0.368 0.000 2.115 242 R HA -0.135 4.205 4.340 -0.001 0.000 0.230 242 R C 2.232 178.425 176.300 -0.178 0.000 1.111 242 R CA 1.819 57.788 56.100 -0.217 0.000 0.976 242 R CB -0.212 30.027 30.300 -0.103 0.000 0.870 242 R HN 0.328 nan 8.270 nan 0.000 0.445 243 T N 1.005 115.404 114.554 -0.257 0.000 2.708 243 T HA -0.172 4.178 4.350 -0.001 0.000 0.266 243 T C 1.769 176.393 174.700 -0.126 0.000 1.037 243 T CA 1.264 63.235 62.100 -0.216 0.000 1.146 243 T CB -0.165 68.493 68.868 -0.349 0.000 0.865 243 T HN 0.374 nan 8.240 nan 0.000 0.435 244 Q N 0.101 119.827 119.800 -0.124 0.000 2.077 244 Q HA -0.119 4.221 4.340 -0.001 0.000 0.206 244 Q C 2.394 178.425 176.000 0.051 0.000 0.989 244 Q CA 1.193 56.995 55.803 -0.002 0.000 0.853 244 Q CB -0.432 28.376 28.738 0.118 0.000 0.907 244 Q HN 0.319 nan 8.270 nan 0.000 0.418 245 L N -0.260 120.972 121.223 0.014 0.000 1.997 245 L HA -0.243 4.097 4.340 -0.001 0.000 0.216 245 L C 2.327 179.219 176.870 0.038 0.000 1.074 245 L CA 1.608 56.482 54.840 0.055 0.000 0.763 245 L CB -0.968 41.085 42.059 -0.010 0.000 0.890 245 L HN 0.067 nan 8.230 nan 0.000 0.434 246 V N -1.136 118.778 119.914 0.001 0.000 2.255 246 V HA -0.236 3.883 4.120 -0.001 0.000 0.243 246 V C 2.359 178.457 176.094 0.007 0.000 1.038 246 V CA 1.688 63.991 62.300 0.004 0.000 1.008 246 V CB -0.629 31.190 31.823 -0.006 0.000 0.645 246 V HN 0.445 nan 8.190 nan 0.000 0.449 247 E N 0.045 120.243 120.200 -0.004 0.000 2.058 247 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 247 E C 2.168 178.772 176.600 0.006 0.000 0.997 247 E CA 1.382 57.780 56.400 -0.004 0.000 0.801 247 E CB -0.148 29.542 29.700 -0.016 0.000 0.746 247 E HN 0.630 nan 8.360 nan 0.000 0.450 248 Q N 0.194 120.004 119.800 0.016 0.000 2.444 248 Q HA 0.016 4.355 4.340 -0.001 0.000 0.206 248 Q C -0.544 175.473 176.000 0.028 0.000 0.948 248 Q CA 0.073 55.887 55.803 0.018 0.000 0.946 248 Q CB 0.196 28.945 28.738 0.018 0.000 1.027 248 Q HN 0.141 nan 8.270 nan 0.000 0.513 249 K N -0.246 120.174 120.400 0.034 0.000 3.244 249 K HA -0.177 4.143 4.320 -0.001 0.000 0.270 249 K C -0.438 176.197 176.600 0.058 0.000 1.016 249 K CA 0.231 56.541 56.287 0.039 0.000 0.754 249 K CB -1.940 30.577 32.500 0.028 0.000 1.326 249 K HN 0.279 nan 8.250 nan 0.000 0.465 250 A N 0.473 123.343 122.820 0.084 0.000 2.425 250 A HA 0.267 4.587 4.320 -0.001 0.000 0.242 250 A C 1.446 179.098 177.584 0.114 0.000 1.077 250 A CA 0.388 52.499 52.037 0.123 0.000 0.781 250 A CB 0.409 19.526 19.000 0.195 0.000 1.020 250 A HN 0.351 nan 8.150 nan 0.000 0.494 251 T N 0.099 114.737 114.554 0.140 0.000 2.983 251 T HA 0.104 4.454 4.350 -0.001 0.000 0.250 251 T C 0.373 175.115 174.700 0.070 0.000 1.037 251 T CA 0.893 63.056 62.100 0.104 0.000 1.142 251 T CB -0.167 68.771 68.868 0.117 0.000 0.876 251 T HN 0.689 nan 8.240 nan 0.000 0.455 252 c N 1.601 120.267 118.600 0.110 0.000 2.994 252 c HA 0.830 5.400 4.570 -0.001 0.000 0.304 252 c C -0.612 173.505 174.090 0.045 0.000 1.273 252 c CA -1.262 55.023 56.329 -0.073 0.000 1.537 252 c CB 1.778 44.040 42.510 -0.414 0.000 2.001 252 c HN 0.420 nan 8.230 nan 0.000 0.471 253 V N -0.365 119.489 119.914 -0.100 0.000 2.680 253 V HA 0.789 4.909 4.120 -0.001 0.000 0.309 253 V C -1.219 174.771 176.094 -0.175 0.000 1.052 253 V CA -0.559 61.817 62.300 0.126 0.000 0.908 253 V CB 1.577 33.575 31.823 0.292 0.000 1.001 253 V HN 0.706 nan 8.190 nan 0.000 0.431 254 F N 2.270 122.344 119.950 0.205 0.000 2.467 254 F HA 0.861 5.388 4.527 -0.001 0.000 0.336 254 F C 0.757 176.573 175.800 0.027 0.000 1.123 254 F CA -0.206 57.824 58.000 0.049 0.000 0.964 254 F CB 2.041 41.007 39.000 -0.057 0.000 1.136 254 F HN 0.934 nan 8.300 nan 0.000 0.447 255 A N 2.859 125.746 122.820 0.112 0.000 2.257 255 A HA 0.761 5.080 4.320 -0.001 0.000 0.290 255 A C -0.659 176.975 177.584 0.084 0.000 1.201 255 A CA -0.431 51.590 52.037 -0.028 0.000 0.863 255 A CB 0.588 19.519 19.000 -0.115 0.000 1.256 255 A HN 0.790 nan 8.150 nan 0.000 0.506 256 E N -0.690 119.523 120.200 0.022 0.000 2.308 256 E HA 0.320 4.669 4.350 -0.001 0.000 0.275 256 E C -2.251 174.398 176.600 0.082 0.000 0.890 256 E CA -1.705 54.796 56.400 0.169 0.000 0.754 256 E CB 2.251 32.209 29.700 0.431 0.000 1.207 256 E HN 0.365 nan 8.360 nan 0.000 0.426 257 P HA -0.137 nan 4.420 nan 0.000 0.226 257 P C 0.659 177.921 177.300 -0.064 0.000 1.153 257 P CA 1.011 64.115 63.100 0.005 0.000 0.777 257 P CB 0.412 32.124 31.700 0.019 0.000 0.794 258 Q N -1.390 118.356 119.800 -0.091 0.000 2.435 258 Q HA 0.124 4.464 4.340 -0.001 0.000 0.207 258 Q C -0.010 175.519 176.000 -0.785 0.000 0.956 258 Q CA 0.758 56.319 55.803 -0.402 0.000 0.917 258 Q CB -0.268 28.195 28.738 -0.458 0.000 0.997 258 Q HN 0.274 nan 8.270 nan 0.000 0.497 259 F N -0.027 119.893 119.950 -0.050 0.000 2.578 259 F HA 0.361 4.888 4.527 -0.001 0.000 0.311 259 F C -0.232 175.441 175.800 -0.212 0.000 1.094 259 F CA -1.654 56.274 58.000 -0.120 0.000 0.923 259 F CB 1.188 40.090 39.000 -0.164 0.000 1.230 259 F HN -0.196 nan 8.300 nan 0.000 0.450 260 R N 2.857 123.375 120.500 0.030 0.000 2.484 260 R HA 0.199 4.538 4.340 -0.001 0.000 0.293 260 R C -2.179 174.045 176.300 -0.127 0.000 1.023 260 R CA -0.866 55.213 56.100 -0.034 0.000 1.037 260 R CB 0.054 30.362 30.300 0.013 0.000 0.951 260 R HN 0.325 nan 8.270 nan 0.000 0.418 261 P HA 0.016 nan 4.420 nan 0.000 0.249 261 P C 0.674 177.906 177.300 -0.112 0.000 1.241 261 P CA 0.518 63.505 63.100 -0.189 0.000 0.781 261 P CB 0.375 31.995 31.700 -0.133 0.000 1.088 262 A N 1.275 124.065 122.820 -0.050 0.000 1.892 262 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 262 A C 2.270 179.873 177.584 0.032 0.000 1.188 262 A CA 2.482 54.519 52.037 0.001 0.000 0.631 262 A CB -1.635 17.380 19.000 0.025 0.000 0.822 262 A HN 0.205 nan 8.150 nan 0.000 0.447 263 V N -2.599 117.353 119.914 0.062 0.000 2.626 263 V HA -0.124 3.996 4.120 -0.001 0.000 0.252 263 V C 2.121 178.311 176.094 0.159 0.000 1.067 263 V CA 1.912 64.303 62.300 0.151 0.000 1.081 263 V CB -1.120 30.858 31.823 0.258 0.000 0.686 263 V HN 0.210 nan 8.190 nan 0.000 0.468 264 V N 0.968 120.855 119.914 -0.046 0.000 2.323 264 V HA -0.160 3.960 4.120 -0.001 0.000 0.244 264 V C 2.721 178.845 176.094 0.049 0.000 1.041 264 V CA 2.244 64.478 62.300 -0.111 0.000 1.025 264 V CB -0.726 30.926 31.823 -0.285 0.000 0.656 264 V HN 0.561 nan 8.190 nan 0.000 0.451 265 E N 0.250 120.455 120.200 0.010 0.000 2.110 265 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 265 E C 2.368 178.999 176.600 0.051 0.000 0.988 265 E CA 1.527 57.940 56.400 0.022 0.000 0.804 265 E CB -0.276 29.426 29.700 0.002 0.000 0.745 265 E HN 0.528 nan 8.360 nan 0.000 0.458 266 S N 0.333 116.076 115.700 0.072 0.000 2.368 266 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 266 S C 2.150 176.805 174.600 0.092 0.000 1.030 266 S CA 0.897 59.144 58.200 0.079 0.000 0.999 266 S CB -0.155 63.099 63.200 0.089 0.000 0.844 266 S HN 0.108 nan 8.310 nan 0.000 0.459 267 V N 1.869 121.871 119.914 0.146 0.000 2.343 267 V HA -0.101 4.019 4.120 -0.001 0.000 0.247 267 V C 2.830 178.971 176.094 0.079 0.000 1.051 267 V CA 1.841 64.216 62.300 0.126 0.000 1.036 267 V CB -1.109 30.854 31.823 0.233 0.000 0.654 267 V HN 0.636 nan 8.190 nan 0.000 0.451 268 A N -0.501 122.373 122.820 0.090 0.000 2.066 268 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 268 A C 1.583 179.188 177.584 0.035 0.000 1.157 268 A CA 0.286 52.356 52.037 0.056 0.000 0.670 268 A CB -0.355 18.672 19.000 0.047 0.000 0.804 268 A HN 0.498 nan 8.150 nan 0.000 0.453 269 R N -0.289 120.233 120.500 0.037 0.000 2.504 269 R HA 0.265 4.605 4.340 -0.001 0.000 0.291 269 R C 1.209 177.523 176.300 0.023 0.000 0.974 269 R CA 1.192 57.308 56.100 0.027 0.000 1.077 269 R CB -0.243 30.075 30.300 0.029 0.000 0.926 269 R HN 0.808 nan 8.270 nan 0.000 0.407 270 G N 2.392 111.203 108.800 0.018 0.000 2.162 270 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 270 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 270 G C 0.113 175.022 174.900 0.015 0.000 0.976 270 G CA 0.610 45.720 45.100 0.016 0.000 0.655 270 G HN 0.870 nan 8.290 nan 0.000 0.533 271 T N -3.170 111.393 114.554 0.016 0.000 2.807 271 T HA 0.722 5.072 4.350 -0.001 0.000 0.277 271 T C 1.302 176.010 174.700 0.014 0.000 1.006 271 T CA 0.742 62.851 62.100 0.015 0.000 1.006 271 T CB 1.520 70.398 68.868 0.017 0.000 1.274 271 T HN 0.994 nan 8.240 nan 0.000 0.569 272 S N -0.777 114.933 115.700 0.015 0.000 2.557 272 S HA 0.288 4.758 4.470 -0.001 0.000 0.223 272 S C 0.409 175.017 174.600 0.014 0.000 0.969 272 S CA -0.572 57.636 58.200 0.014 0.000 0.927 272 S CB -0.493 62.715 63.200 0.014 0.000 0.806 272 S HN 0.610 nan 8.310 nan 0.000 0.489 273 V N 3.328 123.254 119.914 0.019 0.000 2.521 273 V HA 0.227 4.346 4.120 -0.001 0.000 0.286 273 V C 0.799 176.890 176.094 -0.005 0.000 1.034 273 V CA -0.346 61.966 62.300 0.021 0.000 1.045 273 V CB 0.161 32.010 31.823 0.044 0.000 0.974 273 V HN 0.442 nan 8.190 nan 0.000 0.480 274 R N 4.325 124.807 120.500 -0.030 0.000 2.615 274 R HA 0.564 4.904 4.340 -0.001 0.000 0.270 274 R C -0.436 175.788 176.300 -0.127 0.000 1.081 274 R CA -0.397 55.663 56.100 -0.066 0.000 1.154 274 R CB 0.704 30.962 30.300 -0.071 0.000 1.063 274 R HN 0.600 nan 8.270 nan 0.000 0.519 275 M N 0.667 120.189 119.600 -0.129 0.000 2.311 275 M HA 0.405 4.885 4.480 -0.001 0.000 0.325 275 M C 0.158 176.335 176.300 -0.205 0.000 1.061 275 M CA -0.462 54.739 55.300 -0.166 0.000 0.957 275 M CB 2.363 34.913 32.600 -0.084 0.000 1.646 275 M HN 0.783 nan 8.290 nan 0.000 0.434 276 G N 1.038 109.648 108.800 -0.317 0.000 3.022 276 G HA2 0.844 4.804 3.960 -0.001 0.000 0.284 276 G HA3 0.844 4.804 3.960 -0.001 0.000 0.284 276 G C -1.501 173.439 174.900 0.068 0.000 1.375 276 G CA -0.438 44.574 45.100 -0.148 0.000 0.902 276 G HN 0.522 nan 8.290 nan 0.000 0.538 277 T N 0.426 115.104 114.554 0.208 0.000 2.971 277 T HA 0.554 4.904 4.350 -0.001 0.000 0.304 277 T C -0.681 174.070 174.700 0.086 0.000 1.038 277 T CA -0.244 61.953 62.100 0.162 0.000 1.007 277 T CB 1.348 70.255 68.868 0.066 0.000 1.055 277 T HN 0.382 nan 8.240 nan 0.000 0.451 278 L N 2.408 123.627 121.223 -0.007 0.000 2.334 278 L HA 0.669 5.008 4.340 -0.001 0.000 0.276 278 L C -0.570 176.358 176.870 0.097 0.000 1.014 278 L CA -0.939 53.793 54.840 -0.180 0.000 0.815 278 L CB 1.676 43.351 42.059 -0.640 0.000 1.268 278 L HN 0.537 nan 8.230 nan 0.000 0.428 279 D N 3.445 123.932 120.400 0.144 0.000 2.440 279 D HA 0.279 4.919 4.640 -0.001 0.000 0.252 279 D C -1.895 174.654 176.300 0.415 0.000 1.180 279 D CA -1.867 52.292 54.000 0.266 0.000 0.894 279 D CB 1.897 42.819 40.800 0.204 0.000 1.111 279 D HN 0.151 nan 8.370 nan 0.000 0.544 280 P HA 0.037 nan 4.420 nan 0.000 0.237 280 P C 0.938 178.626 177.300 0.647 0.000 1.178 280 P CA 0.320 63.754 63.100 0.558 0.000 0.766 280 P CB 0.522 32.375 31.700 0.255 0.000 0.876 281 L N -1.771 119.657 121.223 0.341 0.000 2.766 281 L HA 0.376 4.716 4.340 -0.001 0.000 0.242 281 L C 1.197 177.997 176.870 -0.116 0.000 1.136 281 L CA 0.221 55.053 54.840 -0.013 0.000 0.933 281 L CB -0.527 41.501 42.059 -0.052 0.000 1.241 281 L HN -0.016 nan 8.230 nan 0.000 0.522 282 G N 1.507 110.412 108.800 0.176 0.000 2.356 282 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.296 282 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.296 282 G C 1.127 176.168 174.900 0.234 0.000 1.022 282 G CA 0.799 46.086 45.100 0.312 0.000 0.961 282 G HN 0.473 nan 8.290 nan 0.000 0.510 283 T N -1.533 113.095 114.554 0.123 0.000 2.737 283 T HA -0.252 4.098 4.350 -0.001 0.000 0.269 283 T C 2.071 176.825 174.700 0.090 0.000 1.040 283 T CA 1.834 63.972 62.100 0.064 0.000 1.142 283 T CB -0.297 68.585 68.868 0.023 0.000 0.861 283 T HN 0.826 nan 8.240 nan 0.000 0.456 284 N N 1.016 119.779 118.700 0.105 0.000 2.398 284 N HA 0.080 4.819 4.740 -0.001 0.000 0.188 284 N C 0.301 175.858 175.510 0.078 0.000 1.122 284 N CA -0.094 53.002 53.050 0.076 0.000 0.866 284 N CB -0.260 38.262 38.487 0.058 0.000 0.970 284 N HN 0.466 nan 8.380 nan 0.000 0.462 285 I N 1.670 122.314 120.570 0.123 0.000 2.365 285 I HA 0.110 4.280 4.170 -0.001 0.000 0.291 285 I C 0.325 176.505 176.117 0.105 0.000 1.004 285 I CA -0.631 60.690 61.300 0.035 0.000 1.311 285 I CB 1.039 38.948 38.000 -0.151 0.000 1.401 285 I HN -0.237 nan 8.210 nan 0.000 0.491 286 K N 6.697 127.119 120.400 0.037 0.000 2.218 286 K HA 0.412 4.731 4.320 -0.001 0.000 0.276 286 K C -0.355 176.312 176.600 0.112 0.000 1.022 286 K CA -0.662 55.678 56.287 0.089 0.000 0.946 286 K CB 1.077 33.603 32.500 0.043 0.000 1.000 286 K HN 0.478 nan 8.250 nan 0.000 0.468 287 L N 1.123 122.481 121.223 0.224 0.000 2.554 287 L HA 0.066 4.405 4.340 -0.001 0.000 0.293 287 L C 1.061 178.000 176.870 0.115 0.000 1.252 287 L CA 0.870 55.852 54.840 0.237 0.000 0.862 287 L CB -0.006 42.152 42.059 0.165 0.000 1.113 287 L HN 0.896 nan 8.230 nan 0.000 0.510 288 G N 1.461 110.330 108.800 0.115 0.000 2.336 288 G HA2 0.018 3.977 3.960 -0.001 0.000 0.300 288 G HA3 0.018 3.977 3.960 -0.001 0.000 0.300 288 G C -0.217 174.736 174.900 0.089 0.000 1.375 288 G CA -0.262 44.883 45.100 0.074 0.000 0.885 288 G HN 0.536 nan 8.290 nan 0.000 0.599 289 K N -1.037 119.412 120.400 0.081 0.000 2.074 289 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 289 K C 2.216 178.904 176.600 0.147 0.000 1.048 289 K CA 2.578 58.930 56.287 0.108 0.000 0.926 289 K CB -0.220 32.333 32.500 0.087 0.000 0.713 289 K HN 0.662 nan 8.250 nan 0.000 0.444 290 T N -2.120 112.495 114.554 0.102 0.000 3.145 290 T HA 0.084 4.434 4.350 -0.001 0.000 0.255 290 T C 1.439 176.176 174.700 0.062 0.000 1.039 290 T CA 0.310 62.472 62.100 0.103 0.000 0.928 290 T CB 0.397 69.299 68.868 0.056 0.000 1.029 290 T HN 0.218 nan 8.240 nan 0.000 0.554 291 S N 0.307 116.020 115.700 0.021 0.000 2.402 291 S HA -0.151 4.318 4.470 -0.001 0.000 0.229 291 S C 1.717 176.192 174.600 -0.209 0.000 1.021 291 S CA 0.384 58.450 58.200 -0.224 0.000 0.974 291 S CB -1.007 61.969 63.200 -0.373 0.000 0.800 291 S HN 0.627 nan 8.310 nan 0.000 0.484 292 Y N 2.241 122.595 120.300 0.090 0.000 2.163 292 Y HA -0.108 4.442 4.550 -0.001 0.000 0.288 292 Y C 2.734 178.807 175.900 0.287 0.000 1.136 292 Y CA 1.664 59.973 58.100 0.349 0.000 1.147 292 Y CB -0.541 38.257 38.460 0.562 0.000 0.987 292 Y HN 0.290 nan 8.280 nan 0.000 0.509 293 S N 0.277 116.060 115.700 0.138 0.000 2.359 293 S HA -0.247 4.223 4.470 -0.001 0.000 0.224 293 S C 1.716 176.279 174.600 -0.061 0.000 1.035 293 S CA 1.779 59.974 58.200 -0.008 0.000 1.018 293 S CB -0.358 62.859 63.200 0.028 0.000 0.876 293 S HN 0.559 nan 8.310 nan 0.000 0.448 294 E N 0.114 120.285 120.200 -0.048 0.000 2.085 294 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 294 E C 1.772 178.340 176.600 -0.053 0.000 0.994 294 E CA 1.340 57.700 56.400 -0.068 0.000 0.801 294 E CB -0.292 29.351 29.700 -0.096 0.000 0.743 294 E HN 0.623 nan 8.360 nan 0.000 0.453 295 F N 1.469 121.281 119.950 -0.231 0.000 2.069 295 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 295 F C 1.992 177.732 175.800 -0.102 0.000 1.113 295 F CA 1.308 59.227 58.000 -0.136 0.000 1.214 295 F CB -0.061 38.939 39.000 -0.000 0.000 0.978 295 F HN -0.079 nan 8.300 nan 0.000 0.474 296 L N -0.308 120.646 121.223 -0.449 0.000 2.079 296 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 296 L C 2.543 179.280 176.870 -0.222 0.000 1.081 296 L CA 1.440 56.030 54.840 -0.416 0.000 0.752 296 L CB -0.933 41.007 42.059 -0.197 0.000 0.896 296 L HN 0.169 nan 8.230 nan 0.000 0.433 297 S N -0.817 114.787 115.700 -0.160 0.000 2.368 297 S HA -0.243 4.227 4.470 -0.001 0.000 0.224 297 S C 1.896 176.439 174.600 -0.096 0.000 1.029 297 S CA 1.237 59.372 58.200 -0.108 0.000 0.988 297 S CB -0.165 62.986 63.200 -0.081 0.000 0.838 297 S HN 0.436 nan 8.310 nan 0.000 0.462 298 Q N 0.494 120.232 119.800 -0.102 0.000 2.050 298 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 298 Q C 2.212 178.147 176.000 -0.108 0.000 0.980 298 Q CA 1.241 57.004 55.803 -0.068 0.000 0.840 298 Q CB -0.241 28.494 28.738 -0.006 0.000 0.898 298 Q HN 0.418 nan 8.270 nan 0.000 0.424 299 L N 0.737 121.818 121.223 -0.236 0.000 2.017 299 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 299 L C 2.290 179.099 176.870 -0.103 0.000 1.073 299 L CA 2.232 56.888 54.840 -0.308 0.000 0.745 299 L CB -0.873 40.779 42.059 -0.678 0.000 0.894 299 L HN 0.290 nan 8.230 nan 0.000 0.432 300 A N -0.454 122.375 122.820 0.015 0.000 1.908 300 A HA -0.323 3.996 4.320 -0.001 0.000 0.218 300 A C 2.202 179.831 177.584 0.075 0.000 1.181 300 A CA 2.157 54.286 52.037 0.154 0.000 0.627 300 A CB -1.128 17.891 19.000 0.031 0.000 0.818 300 A HN 0.648 nan 8.150 nan 0.000 0.445 301 N N -0.645 118.058 118.700 0.005 0.000 2.166 301 N HA -0.184 4.556 4.740 -0.001 0.000 0.186 301 N C 1.905 177.423 175.510 0.014 0.000 1.019 301 N CA 1.783 54.836 53.050 0.004 0.000 0.856 301 N CB -0.247 38.231 38.487 -0.014 0.000 0.993 301 N HN 0.651 nan 8.380 nan 0.000 0.426 302 Q N -1.239 118.546 119.800 -0.026 0.000 2.084 302 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 302 Q C 1.549 177.521 176.000 -0.046 0.000 0.978 302 Q CA 1.528 57.295 55.803 -0.059 0.000 0.844 302 Q CB -0.198 28.442 28.738 -0.164 0.000 0.898 302 Q HN 0.560 nan 8.270 nan 0.000 0.426 303 Y N 0.139 120.342 120.300 -0.162 0.000 2.114 303 Y HA -0.285 4.265 4.550 -0.001 0.000 0.284 303 Y C 2.479 178.392 175.900 0.021 0.000 1.143 303 Y CA 1.179 59.164 58.100 -0.192 0.000 1.135 303 Y CB -0.295 38.014 38.460 -0.251 0.000 0.980 303 Y HN 0.164 nan 8.280 nan 0.000 0.499 304 A N -1.149 121.772 122.820 0.168 0.000 1.930 304 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 304 A C 2.385 180.020 177.584 0.085 0.000 1.175 304 A CA 1.719 53.816 52.037 0.100 0.000 0.627 304 A CB -1.223 17.805 19.000 0.048 0.000 0.815 304 A HN 0.413 nan 8.150 nan 0.000 0.443 305 S N -1.316 114.430 115.700 0.077 0.000 2.372 305 S HA -0.270 4.200 4.470 -0.001 0.000 0.227 305 S C 2.043 176.677 174.600 0.056 0.000 1.044 305 S CA 1.960 60.194 58.200 0.057 0.000 1.050 305 S CB -0.833 62.398 63.200 0.051 0.000 0.901 305 S HN 0.746 nan 8.310 nan 0.000 0.447 306 c N 0.286 118.942 118.600 0.094 0.000 2.538 306 c HA 0.350 4.919 4.570 -0.001 0.000 0.281 306 c C 2.441 176.553 174.090 0.036 0.000 1.320 306 c CA 0.247 56.587 56.329 0.017 0.000 1.714 306 c CB -1.460 40.973 42.510 -0.129 0.000 2.095 306 c HN 0.674 nan 8.230 nan 0.000 0.497 307 L N 0.665 121.959 121.223 0.118 0.000 2.291 307 L HA 0.022 4.362 4.340 -0.001 0.000 0.214 307 L C 1.365 178.279 176.870 0.074 0.000 1.120 307 L CA 0.791 55.699 54.840 0.113 0.000 0.799 307 L CB -0.521 41.633 42.059 0.158 0.000 0.925 307 L HN 0.309 nan 8.230 nan 0.000 0.446 308 K N 0.589 121.024 120.400 0.058 0.000 2.276 308 K HA 0.273 4.593 4.320 -0.001 0.000 0.259 308 K C 0.475 177.093 176.600 0.029 0.000 1.001 308 K CA 0.646 56.956 56.287 0.038 0.000 0.927 308 K CB 0.374 32.892 32.500 0.030 0.000 0.969 308 K HN 0.155 nan 8.250 nan 0.000 0.490 309 G N 2.666 111.481 108.800 0.024 0.000 2.828 309 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.262 309 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.262 309 G C -0.518 174.396 174.900 0.023 0.000 1.033 309 G CA -0.373 44.738 45.100 0.019 0.000 1.248 309 G HN 0.652 nan 8.290 nan 0.000 0.551 310 D N 0.000 120.413 120.400 0.022 0.000 6.856 310 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 310 D CA 0.000 54.015 54.000 0.025 0.000 0.868 310 D CB 0.000 40.815 40.800 0.025 0.000 0.688 310 D HN 0.000 nan 8.370 nan 0.000 0.683