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 3q1y_1_A DATA FIRST_RESID -2 DATA SEQUENCE SLXXIYTITL NPAIDRLLFI RGELEKRKTN RVIKTEFDCG GKGLHVSGVL DATA SEQUENCE SKFGIKNEAL GIAGSDNLDK LYAILKEKHI NHDFLVEAGT STRECFVVLS DATA SEQUENCE DDTNGSTMIP EAGFTVSQTN KDNLLKQIAK KVKKEDMVVI AGSPPPHYTL DATA SEQUENCE SDFKELLRTV KATGAFLGCD NSGEYLNLAV EMGVDFIKPN EDEVIAILDE DATA SEQUENCE KTNSLEENIR TLAEKIPYLV VSLGAKGSIC AHNGKLYQVI PPKVQERNDT DATA SEQUENCE GAGDVFVGAF IAGLAMNMPI TETLKVATGC SASAVMQQDS SSFDLEAAGK DATA SEQUENCE LKNQVSIIQL EE 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.563 174.600 -0.062 0.000 1.055 -2 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 -2 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3 Y N 3.309 123.608 120.300 -0.002 0.000 2.377 3 Y HA 0.632 5.198 4.550 0.026 0.000 0.339 3 Y C 0.630 176.535 175.900 0.008 0.000 1.011 3 Y CA -0.668 57.432 58.100 0.001 0.000 1.093 3 Y CB 2.233 40.691 38.460 -0.004 0.000 1.201 3 Y HN 0.496 nan 8.280 nan 0.000 0.455 4 T N 0.994 115.634 114.554 0.143 0.000 2.895 4 T HA 0.791 5.157 4.350 0.027 0.000 0.283 4 T C -0.674 174.057 174.700 0.052 0.000 1.014 4 T CA -0.739 61.417 62.100 0.094 0.000 1.037 4 T CB 1.218 70.134 68.868 0.079 0.000 1.006 4 T HN 0.480 nan 8.240 nan 0.000 0.468 5 I N 2.175 122.759 120.570 0.023 0.000 2.410 5 I HA 0.304 4.490 4.170 0.027 0.000 0.286 5 I C -0.311 175.777 176.117 -0.049 0.000 1.009 5 I CA -0.741 60.532 61.300 -0.044 0.000 1.111 5 I CB 2.110 40.083 38.000 -0.045 0.000 1.262 5 I HN 0.714 nan 8.210 nan 0.000 0.443 6 T N 6.997 121.498 114.554 -0.088 0.000 2.963 6 T HA 0.358 4.724 4.350 0.027 0.000 0.343 6 T C 1.274 175.920 174.700 -0.089 0.000 1.146 6 T CA -0.409 61.664 62.100 -0.045 0.000 1.016 6 T CB 0.802 69.711 68.868 0.068 0.000 1.046 6 T HN 0.423 nan 8.240 nan 0.000 0.496 7 L N 1.800 122.925 121.223 -0.164 0.000 2.275 7 L HA 0.092 4.448 4.340 0.027 0.000 0.215 7 L C 1.233 177.956 176.870 -0.245 0.000 1.119 7 L CA 0.842 55.520 54.840 -0.270 0.000 0.790 7 L CB 0.019 41.788 42.059 -0.484 0.000 0.919 7 L HN 0.426 nan 8.230 nan 0.000 0.443 8 N N -0.348 118.239 118.700 -0.188 0.000 2.733 8 N HA 0.205 4.962 4.740 0.027 0.000 0.271 8 N C -2.591 172.856 175.510 -0.105 0.000 1.720 8 N CA -1.684 51.245 53.050 -0.201 0.000 0.803 8 N CB 0.884 39.236 38.487 -0.224 0.000 1.208 8 N HN -0.116 nan 8.380 nan 0.000 0.498 9 P HA 0.382 nan 4.420 nan 0.000 0.273 9 P C -1.067 176.215 177.300 -0.030 0.000 1.250 9 P CA -0.393 62.718 63.100 0.019 0.000 0.793 9 P CB 1.330 33.111 31.700 0.134 0.000 1.011 10 A N 1.107 123.896 122.820 -0.051 0.000 2.572 10 A HA 0.628 4.964 4.320 0.027 0.000 0.295 10 A C -0.707 176.845 177.584 -0.052 0.000 1.072 10 A CA -0.814 51.189 52.037 -0.058 0.000 0.691 10 A CB 0.933 19.887 19.000 -0.077 0.000 1.291 10 A HN 0.419 nan 8.150 nan 0.000 0.404 11 I N 2.187 122.729 120.570 -0.046 0.000 2.301 11 I HA 0.172 4.358 4.170 0.027 0.000 0.292 11 I C -0.770 175.344 176.117 -0.005 0.000 1.046 11 I CA -0.404 60.895 61.300 -0.001 0.000 1.282 11 I CB 0.933 38.939 38.000 0.010 0.000 1.409 11 I HN 0.465 nan 8.210 nan 0.000 0.484 12 D N 6.921 127.344 120.400 0.037 0.000 2.325 12 D HA 0.135 4.791 4.640 0.027 0.000 0.251 12 D C 0.207 176.529 176.300 0.036 0.000 1.196 12 D CA -0.046 53.957 54.000 0.005 0.000 0.866 12 D CB 0.879 41.707 40.800 0.047 0.000 1.101 12 D HN 0.345 nan 8.370 nan 0.000 0.476 13 R N 3.458 123.923 120.500 -0.058 0.000 2.215 13 R HA 0.254 4.610 4.340 0.027 0.000 0.337 13 R C -0.924 175.305 176.300 -0.118 0.000 1.010 13 R CA -0.786 55.236 56.100 -0.130 0.000 0.871 13 R CB 0.210 30.528 30.300 0.030 0.000 1.134 13 R HN 0.200 nan 8.270 nan 0.000 0.477 14 L N 6.188 127.299 121.223 -0.187 0.000 2.278 14 L HA 0.271 4.627 4.340 0.027 0.000 0.287 14 L C -0.316 176.439 176.870 -0.191 0.000 1.072 14 L CA 0.187 54.906 54.840 -0.202 0.000 0.819 14 L CB 1.199 43.144 42.059 -0.191 0.000 1.176 14 L HN 0.486 nan 8.230 nan 0.000 0.435 15 L N 4.909 126.009 121.223 -0.206 0.000 2.283 15 L HA 0.399 4.755 4.340 0.027 0.000 0.281 15 L C -0.595 176.177 176.870 -0.164 0.000 1.033 15 L CA -0.311 54.470 54.840 -0.099 0.000 0.848 15 L CB 0.181 42.217 42.059 -0.038 0.000 1.226 15 L HN 0.356 nan 8.230 nan 0.000 0.429 16 F N 4.646 124.577 119.950 -0.032 0.000 2.445 16 F HA 0.427 4.967 4.527 0.022 0.000 0.359 16 F C 0.712 176.503 175.800 -0.016 0.000 1.101 16 F CA -0.432 57.556 58.000 -0.021 0.000 1.177 16 F CB 0.740 39.727 39.000 -0.022 0.000 1.110 16 F HN 0.332 nan 8.300 nan 0.000 0.522 17 I N 0.110 120.748 120.570 0.115 0.000 3.170 17 I HA 0.653 4.840 4.170 0.027 0.000 0.312 17 I C -0.621 175.539 176.117 0.071 0.000 1.085 17 I CA -1.438 59.904 61.300 0.069 0.000 0.999 17 I CB 1.889 39.902 38.000 0.023 0.000 1.233 17 I HN 0.339 nan 8.210 nan 0.000 0.467 18 R N 1.925 122.452 120.500 0.046 0.000 2.254 18 R HA 0.515 4.871 4.340 0.027 0.000 0.318 18 R C 0.451 176.766 176.300 0.027 0.000 1.031 18 R CA 0.609 56.732 56.100 0.038 0.000 0.905 18 R CB 1.107 31.423 30.300 0.027 0.000 1.050 18 R HN 1.071 nan 8.270 nan 0.000 0.456 19 G N 2.734 111.550 108.800 0.027 0.000 2.575 19 G HA2 -0.282 3.694 3.960 0.027 0.000 0.267 19 G HA3 -0.282 3.694 3.960 0.027 0.000 0.267 19 G C -0.434 174.474 174.900 0.013 0.000 1.264 19 G CA -0.458 44.654 45.100 0.019 0.000 0.935 19 G HN 0.542 nan 8.290 nan 0.000 0.568 20 E N -0.233 119.972 120.200 0.008 0.000 2.390 20 E HA 0.327 4.693 4.350 0.027 0.000 0.261 20 E C 0.483 177.083 176.600 -0.000 0.000 1.076 20 E CA -0.656 55.745 56.400 0.003 0.000 0.905 20 E CB 1.316 31.017 29.700 0.002 0.000 0.984 20 E HN 0.641 nan 8.360 nan 0.000 0.427 21 L N 3.247 124.467 121.223 -0.005 0.000 2.369 21 L HA 0.063 4.420 4.340 0.027 0.000 0.279 21 L C -0.161 176.706 176.870 -0.006 0.000 1.108 21 L CA 0.287 55.122 54.840 -0.008 0.000 0.852 21 L CB 0.279 42.331 42.059 -0.013 0.000 1.169 21 L HN 0.199 nan 8.230 nan 0.000 0.452 22 E N 5.710 125.907 120.200 -0.006 0.000 2.081 22 E HA 0.178 4.544 4.350 0.027 0.000 0.276 22 E C -0.532 176.063 176.600 -0.007 0.000 0.950 22 E CA -0.511 55.886 56.400 -0.005 0.000 0.776 22 E CB 0.848 30.546 29.700 -0.003 0.000 1.094 22 E HN 0.608 nan 8.360 nan 0.000 0.402 23 K N 1.772 122.168 120.400 -0.007 0.000 2.355 23 K HA 0.228 4.564 4.320 0.027 0.000 0.270 23 K C 0.138 176.733 176.600 -0.007 0.000 1.003 23 K CA -0.403 55.880 56.287 -0.008 0.000 0.957 23 K CB 1.085 33.581 32.500 -0.006 0.000 0.939 23 K HN 0.405 nan 8.250 nan 0.000 0.482 24 R N -0.146 120.349 120.500 -0.009 0.000 3.951 24 R HA -0.181 4.175 4.340 0.027 0.000 0.352 24 R C -0.769 175.526 176.300 -0.008 0.000 1.178 24 R CA 1.229 57.324 56.100 -0.008 0.000 0.949 24 R CB -1.607 28.690 30.300 -0.006 0.000 1.452 24 R HN 0.746 nan 8.270 nan 0.000 0.540 25 K N -0.401 119.994 120.400 -0.009 0.000 2.466 25 K HA 0.394 4.730 4.320 0.027 0.000 0.260 25 K C -0.427 176.166 176.600 -0.011 0.000 1.011 25 K CA -0.772 55.510 56.287 -0.008 0.000 0.871 25 K CB 1.857 34.353 32.500 -0.006 0.000 1.404 25 K HN -0.158 nan 8.250 nan 0.000 0.450 26 T N 1.795 116.344 114.554 -0.009 0.000 2.794 26 T HA 0.210 4.576 4.350 0.027 0.000 0.296 26 T C -0.353 174.342 174.700 -0.008 0.000 0.949 26 T CA -0.383 61.711 62.100 -0.011 0.000 1.101 26 T CB 0.010 68.873 68.868 -0.009 0.000 0.905 26 T HN 0.339 nan 8.240 nan 0.000 0.516 27 N N 3.853 122.547 118.700 -0.011 0.000 2.706 27 N HA 0.177 4.933 4.740 0.027 0.000 0.240 27 N C -0.249 175.258 175.510 -0.004 0.000 1.039 27 N CA -0.504 52.542 53.050 -0.007 0.000 0.888 27 N CB 1.377 39.858 38.487 -0.010 0.000 1.128 27 N HN 0.354 nan 8.380 nan 0.000 0.512 28 R N 0.617 121.119 120.500 0.003 0.000 2.522 28 R HA 0.125 4.482 4.340 0.027 0.000 0.284 28 R C 0.041 176.352 176.300 0.018 0.000 1.032 28 R CA -0.002 56.103 56.100 0.007 0.000 1.049 28 R CB 0.763 31.069 30.300 0.009 0.000 0.956 28 R HN 0.172 nan 8.270 nan 0.000 0.422 29 V N 6.158 126.084 119.914 0.020 0.000 2.455 29 V HA 0.028 4.164 4.120 0.027 0.000 0.273 29 V C 1.521 177.644 176.094 0.048 0.000 1.045 29 V CA 0.145 62.468 62.300 0.039 0.000 0.976 29 V CB 0.993 32.834 31.823 0.031 0.000 0.993 29 V HN 0.736 nan 8.190 nan 0.000 0.475 30 I N 3.915 124.527 120.570 0.071 0.000 2.333 30 I HA 0.014 4.200 4.170 0.027 0.000 0.246 30 I C 0.978 177.116 176.117 0.035 0.000 1.106 30 I CA 1.039 62.368 61.300 0.049 0.000 1.411 30 I CB -0.002 38.029 38.000 0.051 0.000 1.082 30 I HN 0.683 nan 8.210 nan 0.000 0.420 31 K N -0.307 120.138 120.400 0.074 0.000 2.532 31 K HA 0.519 4.855 4.320 0.027 0.000 0.265 31 K C -1.115 175.574 176.600 0.148 0.000 0.948 31 K CA -0.736 55.576 56.287 0.041 0.000 0.842 31 K CB 1.759 34.196 32.500 -0.105 0.000 1.392 31 K HN -0.329 nan 8.250 nan 0.000 0.436 32 T N 1.753 116.346 114.554 0.065 0.000 2.797 32 T HA 0.308 4.674 4.350 0.027 0.000 0.279 32 T C -1.016 173.643 174.700 -0.069 0.000 0.991 32 T CA -0.574 61.518 62.100 -0.013 0.000 0.979 32 T CB 1.101 69.901 68.868 -0.112 0.000 0.943 32 T HN 0.543 nan 8.240 nan 0.000 0.444 33 E N 1.446 121.603 120.200 -0.071 0.000 2.299 33 E HA 0.599 4.965 4.350 0.027 0.000 0.265 33 E C -1.244 175.150 176.600 -0.343 0.000 0.911 33 E CA -0.753 55.607 56.400 -0.068 0.000 0.789 33 E CB 1.769 31.581 29.700 0.187 0.000 1.246 33 E HN 0.399 nan 8.360 nan 0.000 0.427 34 F N 0.836 120.846 119.950 0.100 0.000 2.532 34 F HA 0.409 4.953 4.527 0.029 0.000 0.321 34 F C 0.019 175.856 175.800 0.062 0.000 1.089 34 F CA -0.624 57.416 58.000 0.066 0.000 0.926 34 F CB 1.804 40.830 39.000 0.043 0.000 1.168 34 F HN 0.301 nan 8.300 nan 0.000 0.459 35 D N 0.537 121.079 120.400 0.237 0.000 2.570 35 D HA 0.485 5.141 4.640 0.027 0.000 0.244 35 D C -1.297 175.089 176.300 0.144 0.000 1.178 35 D CA -0.489 53.613 54.000 0.170 0.000 0.881 35 D CB 1.876 42.765 40.800 0.150 0.000 1.453 35 D HN 0.633 nan 8.370 nan 0.000 0.447 36 C N 0.727 120.101 119.300 0.122 0.000 2.401 36 C HA 1.038 5.514 4.460 0.027 0.000 0.365 36 C C 0.805 175.816 174.990 0.034 0.000 1.250 36 C CA -0.464 58.587 59.018 0.055 0.000 2.131 36 C CB 0.207 27.959 27.740 0.020 0.000 2.445 36 C HN 0.476 nan 8.230 nan 0.000 0.550 37 G N 0.541 109.305 108.800 -0.061 0.000 2.644 37 G HA2 0.878 4.854 3.960 0.027 0.000 0.307 37 G HA3 0.878 4.854 3.960 0.027 0.000 0.307 37 G C -0.076 174.672 174.900 -0.253 0.000 1.250 37 G CA -0.255 44.743 45.100 -0.169 0.000 0.996 37 G HN 2.379 nan 8.290 nan 0.000 0.489 38 G N -0.760 107.872 108.800 -0.280 0.000 3.209 38 G HA2 -0.125 3.851 3.960 0.027 0.000 0.686 38 G HA3 -0.125 3.851 3.960 0.027 0.000 0.686 38 G C 0.494 175.227 174.900 -0.279 0.000 1.065 38 G CA 0.168 45.151 45.100 -0.194 0.000 0.812 38 G HN 0.731 nan 8.290 nan 0.000 0.573 39 K N 1.252 121.589 120.400 -0.105 0.000 2.063 39 K HA -0.107 4.229 4.320 0.027 0.000 0.208 39 K C 2.834 179.454 176.600 0.032 0.000 1.048 39 K CA 1.713 58.007 56.287 0.012 0.000 0.928 39 K CB -0.159 32.385 32.500 0.074 0.000 0.713 39 K HN 0.773 nan 8.250 nan 0.000 0.442 40 G N 1.606 110.418 108.800 0.020 0.000 2.442 40 G HA2 -0.231 3.745 3.960 0.027 0.000 0.219 40 G HA3 -0.231 3.745 3.960 0.027 0.000 0.219 40 G C 1.495 176.438 174.900 0.072 0.000 1.141 40 G CA 0.599 45.733 45.100 0.056 0.000 0.763 40 G HN 0.104 nan 8.290 nan 0.000 0.554 41 L N -0.443 120.798 121.223 0.029 0.000 2.093 41 L HA -0.039 4.317 4.340 0.027 0.000 0.208 41 L C 2.780 179.710 176.870 0.100 0.000 1.085 41 L CA 0.780 55.654 54.840 0.056 0.000 0.755 41 L CB -0.488 41.576 42.059 0.009 0.000 0.904 41 L HN 0.191 nan 8.230 nan 0.000 0.435 42 H N -0.561 118.573 119.070 0.108 0.000 2.353 42 H HA -0.128 4.444 4.556 0.026 0.000 0.300 42 H C 2.415 177.817 175.328 0.122 0.000 1.090 42 H CA 1.507 57.624 56.048 0.114 0.000 1.327 42 H CB -0.514 29.309 29.762 0.102 0.000 1.383 42 H HN 0.103 nan 8.280 nan 0.000 0.508 43 V N 0.314 120.365 119.914 0.228 0.000 2.287 43 V HA -0.238 3.899 4.120 0.027 0.000 0.248 43 V C 2.570 178.747 176.094 0.137 0.000 1.053 43 V CA 1.963 64.357 62.300 0.156 0.000 1.027 43 V CB -0.657 31.237 31.823 0.119 0.000 0.646 43 V HN 0.346 nan 8.190 nan 0.000 0.447 44 S N 0.273 116.054 115.700 0.135 0.000 2.368 44 S HA -0.130 4.356 4.470 0.027 0.000 0.225 44 S C 2.091 176.782 174.600 0.153 0.000 1.030 44 S CA 1.389 59.663 58.200 0.123 0.000 0.999 44 S CB -0.698 62.579 63.200 0.127 0.000 0.844 44 S HN 0.710 nan 8.310 nan 0.000 0.459 45 G N 1.092 110.004 108.800 0.187 0.000 2.440 45 G HA2 -0.180 3.796 3.960 0.027 0.000 0.218 45 G HA3 -0.180 3.796 3.960 0.027 0.000 0.218 45 G C 1.455 176.501 174.900 0.245 0.000 1.154 45 G CA 1.167 46.392 45.100 0.209 0.000 0.767 45 G HN 0.435 nan 8.290 nan 0.000 0.552 46 V N 0.873 120.958 119.914 0.284 0.000 2.307 46 V HA -0.110 4.026 4.120 0.027 0.000 0.245 46 V C 2.925 179.263 176.094 0.407 0.000 1.045 46 V CA 1.469 64.010 62.300 0.403 0.000 1.024 46 V CB -0.463 31.533 31.823 0.290 0.000 0.651 46 V HN 0.343 nan 8.190 nan 0.000 0.449 47 L N -0.225 121.137 121.223 0.231 0.000 2.042 47 L HA -0.180 4.176 4.340 0.027 0.000 0.210 47 L C 2.639 179.620 176.870 0.184 0.000 1.076 47 L CA 1.745 56.681 54.840 0.160 0.000 0.749 47 L CB -0.635 41.446 42.059 0.037 0.000 0.893 47 L HN 0.291 nan 8.230 nan 0.000 0.432 48 S N -0.545 115.246 115.700 0.152 0.000 2.368 48 S HA -0.213 4.273 4.470 0.027 0.000 0.225 48 S C 1.973 176.621 174.600 0.082 0.000 1.030 48 S CA 1.250 59.514 58.200 0.108 0.000 0.999 48 S CB -0.136 63.137 63.200 0.122 0.000 0.844 48 S HN 0.280 nan 8.310 nan 0.000 0.459 49 K N 0.116 120.584 120.400 0.112 0.000 2.152 49 K HA -0.040 4.297 4.320 0.027 0.000 0.206 49 K C 1.188 177.755 176.600 -0.055 0.000 1.048 49 K CA 1.178 57.461 56.287 -0.006 0.000 0.933 49 K CB -0.186 32.298 32.500 -0.026 0.000 0.721 49 K HN 0.294 nan 8.250 nan 0.000 0.447 50 F N -0.135 119.839 119.950 0.039 0.000 2.780 50 F HA 0.130 4.672 4.527 0.026 0.000 0.299 50 F C 1.397 177.179 175.800 -0.030 0.000 1.146 50 F CA 0.890 58.896 58.000 0.010 0.000 1.428 50 F CB 0.546 39.547 39.000 0.003 0.000 1.115 50 F HN 0.250 nan 8.300 nan 0.000 0.583 51 G N 1.305 110.165 108.800 0.101 0.000 2.160 51 G HA2 -0.316 3.661 3.960 0.027 0.000 0.251 51 G HA3 -0.316 3.661 3.960 0.027 0.000 0.251 51 G C 0.153 175.073 174.900 0.033 0.000 1.008 51 G CA -0.054 45.065 45.100 0.032 0.000 0.724 51 G HN 0.318 nan 8.290 nan 0.000 0.514 52 I N 0.294 120.895 120.570 0.053 0.000 2.315 52 I HA 0.314 4.500 4.170 0.027 0.000 0.291 52 I C 0.645 176.744 176.117 -0.030 0.000 1.006 52 I CA -1.032 60.264 61.300 -0.006 0.000 1.265 52 I CB 1.372 39.350 38.000 -0.037 0.000 1.387 52 I HN -0.006 nan 8.210 nan 0.000 0.475 53 K N 7.758 128.125 120.400 -0.056 0.000 2.412 53 K HA 0.156 4.492 4.320 0.027 0.000 0.281 53 K C -0.521 176.010 176.600 -0.114 0.000 1.027 53 K CA 0.235 56.478 56.287 -0.072 0.000 0.989 53 K CB 0.322 32.775 32.500 -0.078 0.000 0.935 53 K HN 0.784 nan 8.250 nan 0.000 0.475 54 N N 1.822 120.457 118.700 -0.109 0.000 2.708 54 N HA 0.261 5.017 4.740 0.027 0.000 0.257 54 N C -1.552 173.875 175.510 -0.139 0.000 1.373 54 N CA -0.915 52.040 53.050 -0.158 0.000 0.843 54 N CB 1.662 40.096 38.487 -0.087 0.000 1.503 54 N HN 0.595 nan 8.380 nan 0.000 0.504 55 E N -0.016 120.074 120.200 -0.183 0.000 2.256 55 E HA 0.591 4.957 4.350 0.027 0.000 0.268 55 E C -1.493 175.149 176.600 0.071 0.000 0.877 55 E CA -0.795 55.578 56.400 -0.045 0.000 0.757 55 E CB 2.006 31.681 29.700 -0.040 0.000 1.183 55 E HN 0.734 nan 8.360 nan 0.000 0.418 56 A N 5.463 128.364 122.820 0.134 0.000 2.289 56 A HA 0.551 4.887 4.320 0.027 0.000 0.298 56 A C -0.685 176.891 177.584 -0.013 0.000 1.208 56 A CA -0.431 51.687 52.037 0.134 0.000 0.845 56 A CB 0.164 19.337 19.000 0.289 0.000 1.125 56 A HN 0.604 nan 8.150 nan 0.000 0.517 57 L N 2.164 123.280 121.223 -0.177 0.000 2.322 57 L HA 0.935 5.291 4.340 0.027 0.000 0.269 57 L C 0.725 177.144 176.870 -0.752 0.000 1.012 57 L CA -0.416 54.175 54.840 -0.415 0.000 0.815 57 L CB 2.096 44.054 42.059 -0.168 0.000 1.295 57 L HN 0.990 nan 8.230 nan 0.000 0.438 58 G N 0.825 109.114 108.800 -0.851 0.000 2.345 58 G HA2 0.353 4.329 3.960 0.027 0.000 0.285 58 G HA3 0.353 4.329 3.960 0.027 0.000 0.285 58 G C -2.123 172.625 174.900 -0.253 0.000 1.297 58 G CA -0.787 43.961 45.100 -0.586 0.000 0.875 58 G HN 0.324 nan 8.290 nan 0.000 0.506 59 I N 1.007 121.658 120.570 0.135 0.000 2.447 59 I HA 0.715 4.901 4.170 0.027 0.000 0.287 59 I C 0.508 176.982 176.117 0.596 0.000 1.023 59 I CA -0.523 60.999 61.300 0.370 0.000 1.083 59 I CB 1.731 39.907 38.000 0.293 0.000 1.245 59 I HN 0.954 nan 8.210 nan 0.000 0.434 60 A N 3.881 127.067 122.820 0.611 0.000 2.330 60 A HA 0.913 5.249 4.320 0.027 0.000 0.329 60 A C 0.148 177.853 177.584 0.202 0.000 1.135 60 A CA -0.641 51.637 52.037 0.401 0.000 0.817 60 A CB 1.054 20.087 19.000 0.055 0.000 1.269 60 A HN 0.772 nan 8.150 nan 0.000 0.469 61 G N -0.104 108.693 108.800 -0.005 0.000 2.415 61 G HA2 0.417 4.393 3.960 0.027 0.000 0.269 61 G HA3 0.417 4.393 3.960 0.027 0.000 0.269 61 G C 1.021 175.783 174.900 -0.230 0.000 1.209 61 G CA 0.433 45.314 45.100 -0.365 0.000 0.835 61 G HN 1.353 nan 8.290 nan 0.000 0.534 62 S N 1.289 116.852 115.700 -0.228 0.000 2.399 62 S HA -0.145 4.341 4.470 0.027 0.000 0.231 62 S C 1.386 175.882 174.600 -0.174 0.000 1.022 62 S CA 1.599 59.693 58.200 -0.177 0.000 0.983 62 S CB -0.070 63.049 63.200 -0.135 0.000 0.803 62 S HN 0.493 nan 8.310 nan 0.000 0.480 63 D N 2.774 123.076 120.400 -0.164 0.000 2.224 63 D HA -0.016 4.640 4.640 0.027 0.000 0.205 63 D C 0.860 177.085 176.300 -0.125 0.000 0.965 63 D CA 1.055 54.979 54.000 -0.127 0.000 0.852 63 D CB -0.344 40.393 40.800 -0.104 0.000 0.947 63 D HN 0.777 nan 8.370 nan 0.000 0.494 64 N N 0.179 118.793 118.700 -0.144 0.000 2.416 64 N HA 0.029 4.785 4.740 0.027 0.000 0.267 64 N C 1.042 176.422 175.510 -0.216 0.000 1.294 64 N CA -0.228 52.731 53.050 -0.151 0.000 0.891 64 N CB -0.111 38.307 38.487 -0.115 0.000 1.238 64 N HN -0.019 nan 8.380 nan 0.000 0.508 65 L N 0.628 121.682 121.223 -0.281 0.000 2.083 65 L HA -0.047 4.310 4.340 0.027 0.000 0.209 65 L C 1.070 177.615 176.870 -0.541 0.000 1.083 65 L CA 1.852 56.400 54.840 -0.486 0.000 0.752 65 L CB -0.375 41.356 42.059 -0.547 0.000 0.899 65 L HN 0.043 nan 8.230 nan 0.000 0.433 66 D N -0.574 119.630 120.400 -0.326 0.000 2.117 66 D HA -0.216 4.440 4.640 0.027 0.000 0.197 66 D C 2.134 178.348 176.300 -0.143 0.000 0.987 66 D CA 1.147 55.028 54.000 -0.199 0.000 0.829 66 D CB -0.014 40.710 40.800 -0.127 0.000 0.961 66 D HN 0.182 nan 8.370 nan 0.000 0.460 67 K N 0.625 120.921 120.400 -0.174 0.000 2.026 67 K HA -0.098 4.238 4.320 0.027 0.000 0.208 67 K C 1.963 178.475 176.600 -0.147 0.000 1.048 67 K CA 0.609 56.788 56.287 -0.180 0.000 0.929 67 K CB -0.643 31.719 32.500 -0.231 0.000 0.713 67 K HN 0.065 nan 8.250 nan 0.000 0.439 68 L N -0.065 121.061 121.223 -0.162 0.000 2.017 68 L HA -0.150 4.207 4.340 0.027 0.000 0.208 68 L C 1.904 178.776 176.870 0.003 0.000 1.073 68 L CA 1.793 56.560 54.840 -0.122 0.000 0.745 68 L CB -0.803 41.136 42.059 -0.200 0.000 0.894 68 L HN 0.243 nan 8.230 nan 0.000 0.432 69 Y N 0.036 120.220 120.300 -0.194 0.000 2.224 69 Y HA -0.099 4.474 4.550 0.038 0.000 0.289 69 Y C 2.632 178.498 175.900 -0.058 0.000 1.146 69 Y CA 0.647 58.671 58.100 -0.127 0.000 1.182 69 Y CB -1.499 36.934 38.460 -0.045 0.000 0.983 69 Y HN 0.333 nan 8.280 nan 0.000 0.524 70 A N 0.069 122.944 122.820 0.091 0.000 1.902 70 A HA -0.145 4.191 4.320 0.027 0.000 0.217 70 A C 2.354 179.940 177.584 0.003 0.000 1.181 70 A CA 1.573 53.627 52.037 0.027 0.000 0.623 70 A CB -1.034 17.958 19.000 -0.013 0.000 0.818 70 A HN 0.405 nan 8.150 nan 0.000 0.443 71 I N -0.268 120.298 120.570 -0.006 0.000 2.179 71 I HA -0.267 3.920 4.170 0.027 0.000 0.242 71 I C 2.387 178.507 176.117 0.004 0.000 1.088 71 I CA 1.147 62.450 61.300 0.006 0.000 1.357 71 I CB -0.344 37.665 38.000 0.015 0.000 1.051 71 I HN 0.288 nan 8.210 nan 0.000 0.409 72 L N 0.374 121.597 121.223 0.001 0.000 2.042 72 L HA -0.246 4.110 4.340 0.027 0.000 0.210 72 L C 2.611 179.487 176.870 0.009 0.000 1.076 72 L CA 1.372 56.219 54.840 0.013 0.000 0.749 72 L CB -0.595 41.452 42.059 -0.019 0.000 0.893 72 L HN 0.178 nan 8.230 nan 0.000 0.432 73 K N 0.637 121.036 120.400 -0.002 0.000 2.063 73 K HA -0.257 4.080 4.320 0.027 0.000 0.208 73 K C 2.031 178.522 176.600 -0.182 0.000 1.048 73 K CA 1.641 57.895 56.287 -0.055 0.000 0.928 73 K CB -0.147 32.340 32.500 -0.022 0.000 0.713 73 K HN 0.230 nan 8.250 nan 0.000 0.442 74 E N -0.282 119.835 120.200 -0.139 0.000 2.153 74 E HA -0.163 4.203 4.350 0.027 0.000 0.194 74 E C 0.708 177.159 176.600 -0.249 0.000 0.988 74 E CA 0.942 57.234 56.400 -0.181 0.000 0.811 74 E CB 0.218 29.883 29.700 -0.058 0.000 0.746 74 E HN 0.111 nan 8.360 nan 0.000 0.466 75 K N -0.007 120.317 120.400 -0.127 0.000 2.387 75 K HA 0.031 4.367 4.320 0.027 0.000 0.198 75 K C -0.354 176.295 176.600 0.080 0.000 1.022 75 K CA 0.022 56.311 56.287 0.004 0.000 1.128 75 K CB 0.171 32.718 32.500 0.078 0.000 0.853 75 K HN 0.264 nan 8.250 nan 0.000 0.523 76 H N -0.217 118.880 119.070 0.045 0.000 2.862 76 H HA -0.171 4.403 4.556 0.030 0.000 0.290 76 H C -0.225 175.132 175.328 0.048 0.000 1.211 76 H CA 0.566 56.635 56.048 0.035 0.000 1.140 76 H CB -2.214 27.561 29.762 0.020 0.000 1.341 76 H HN 0.194 nan 8.280 nan 0.000 0.392 77 I N 2.115 122.759 120.570 0.124 0.000 2.297 77 I HA 0.066 4.253 4.170 0.027 0.000 0.291 77 I C 0.763 176.962 176.117 0.136 0.000 1.033 77 I CA -0.133 61.249 61.300 0.136 0.000 1.253 77 I CB 0.653 38.742 38.000 0.148 0.000 1.396 77 I HN 0.075 nan 8.210 nan 0.000 0.476 78 N N 6.036 124.785 118.700 0.083 0.000 2.530 78 N HA 0.248 5.004 4.740 0.027 0.000 0.273 78 N C -0.585 174.972 175.510 0.079 0.000 1.173 78 N CA -0.070 52.982 53.050 0.003 0.000 0.967 78 N CB 1.010 39.479 38.487 -0.031 0.000 1.109 78 N HN 0.622 nan 8.380 nan 0.000 0.453 79 H N -2.215 116.873 119.070 0.030 0.000 3.016 79 H HA 0.460 5.035 4.556 0.031 0.000 0.362 79 H C -1.620 173.760 175.328 0.085 0.000 1.233 79 H CA -0.924 55.192 56.048 0.114 0.000 1.124 79 H CB 1.387 31.301 29.762 0.253 0.000 1.850 79 H HN 0.214 nan 8.280 nan 0.000 0.549 80 D N 1.800 122.357 120.400 0.262 0.000 2.656 80 D HA 0.186 4.843 4.640 0.027 0.000 0.303 80 D C -1.237 175.206 176.300 0.240 0.000 1.199 80 D CA -0.365 53.758 54.000 0.206 0.000 0.797 80 D CB -0.228 40.632 40.800 0.100 0.000 1.170 80 D HN 0.371 nan 8.370 nan 0.000 0.509 81 F N 0.805 120.916 119.950 0.269 0.000 2.518 81 F HA 0.252 4.802 4.527 0.038 0.000 0.359 81 F C 1.035 176.948 175.800 0.188 0.000 1.118 81 F CA -0.102 58.020 58.000 0.204 0.000 1.287 81 F CB 0.757 39.878 39.000 0.201 0.000 1.132 81 F HN 0.023 nan 8.300 nan 0.000 0.587 82 L N 3.392 124.775 121.223 0.266 0.000 2.399 82 L HA 0.459 4.815 4.340 0.027 0.000 0.266 82 L C -0.643 176.396 176.870 0.280 0.000 1.114 82 L CA -0.807 54.167 54.840 0.223 0.000 0.804 82 L CB 1.008 43.155 42.059 0.147 0.000 1.146 82 L HN 0.211 nan 8.230 nan 0.000 0.451 83 V N 1.199 121.229 119.914 0.192 0.000 2.409 83 V HA 0.247 4.383 4.120 0.027 0.000 0.291 83 V C -0.307 175.829 176.094 0.070 0.000 1.020 83 V CA -0.638 61.740 62.300 0.129 0.000 0.848 83 V CB 1.620 33.490 31.823 0.078 0.000 0.990 83 V HN 0.632 nan 8.190 nan 0.000 0.430 84 E N 3.767 123.972 120.200 0.009 0.000 2.089 84 E HA 0.588 4.954 4.350 0.027 0.000 0.284 84 E C 0.234 176.729 176.600 -0.176 0.000 1.023 84 E CA -0.136 56.214 56.400 -0.084 0.000 0.819 84 E CB 1.211 30.790 29.700 -0.202 0.000 1.076 84 E HN 0.889 nan 8.360 nan 0.000 0.396 85 A N 3.416 126.178 122.820 -0.096 0.000 2.498 85 A HA 0.468 4.804 4.320 0.027 0.000 0.239 85 A C 1.237 178.747 177.584 -0.123 0.000 1.068 85 A CA 0.397 52.377 52.037 -0.096 0.000 0.766 85 A CB -0.205 18.765 19.000 -0.049 0.000 1.003 85 A HN 1.200 nan 8.150 nan 0.000 0.497 86 G N 0.481 109.210 108.800 -0.118 0.000 2.160 86 G HA2 -0.050 3.926 3.960 0.027 0.000 0.251 86 G HA3 -0.050 3.926 3.960 0.027 0.000 0.251 86 G C 0.303 175.120 174.900 -0.139 0.000 1.008 86 G CA 0.953 45.991 45.100 -0.104 0.000 0.724 86 G HN 1.734 nan 8.290 nan 0.000 0.514 87 T N -1.312 113.107 114.554 -0.224 0.000 2.787 87 T HA 0.699 5.066 4.350 0.027 0.000 0.297 87 T C -0.602 173.924 174.700 -0.290 0.000 1.221 87 T CA 0.523 62.456 62.100 -0.279 0.000 1.006 87 T CB 1.700 70.285 68.868 -0.470 0.000 1.328 87 T HN 0.553 nan 8.240 nan 0.000 0.509 88 S N 1.239 116.820 115.700 -0.198 0.000 2.513 88 S HA 0.539 5.026 4.470 0.027 0.000 0.299 88 S C -0.407 174.211 174.600 0.030 0.000 1.087 88 S CA -0.674 57.464 58.200 -0.104 0.000 1.012 88 S CB 1.662 64.842 63.200 -0.033 0.000 1.044 88 S HN 0.814 nan 8.310 nan 0.000 0.485 89 T N 4.074 118.672 114.554 0.073 0.000 2.933 89 T HA 0.037 4.403 4.350 0.027 0.000 0.306 89 T C 0.914 175.690 174.700 0.127 0.000 1.045 89 T CA 0.112 62.339 62.100 0.212 0.000 1.143 89 T CB -0.055 68.859 68.868 0.077 0.000 1.003 89 T HN 0.630 nan 8.240 nan 0.000 0.540 90 R N 2.901 123.482 120.500 0.134 0.000 2.756 90 R HA 0.157 4.513 4.340 0.027 0.000 0.264 90 R C -0.378 175.891 176.300 -0.052 0.000 1.026 90 R CA -0.068 56.058 56.100 0.043 0.000 1.121 90 R CB 0.571 30.878 30.300 0.011 0.000 0.999 90 R HN 0.598 nan 8.270 nan 0.000 0.449 91 E N 0.880 120.999 120.200 -0.136 0.000 2.191 91 E HA 0.225 4.591 4.350 0.027 0.000 0.274 91 E C -1.118 175.145 176.600 -0.562 0.000 0.948 91 E CA -0.837 55.340 56.400 -0.372 0.000 0.802 91 E CB 1.960 31.341 29.700 -0.530 0.000 1.137 91 E HN 0.551 nan 8.360 nan 0.000 0.397 92 C N 4.797 123.797 119.300 -0.500 0.000 2.322 92 C HA 0.520 4.996 4.460 0.027 0.000 0.324 92 C C -0.979 173.709 174.990 -0.504 0.000 1.284 92 C CA -0.726 58.045 59.018 -0.412 0.000 1.606 92 C CB -1.021 26.623 27.740 -0.159 0.000 2.251 92 C HN 0.566 nan 8.230 nan 0.000 0.502 93 F N 5.240 125.193 119.950 0.005 0.000 2.411 93 F HA 0.496 5.015 4.527 -0.013 0.000 0.350 93 F C 0.343 176.117 175.800 -0.043 0.000 1.114 93 F CA -0.533 57.454 58.000 -0.021 0.000 1.135 93 F CB 1.145 40.136 39.000 -0.016 0.000 1.120 93 F HN 0.269 nan 8.300 nan 0.000 0.495 94 V N 4.861 124.809 119.914 0.057 0.000 2.304 94 V HA 0.290 4.426 4.120 0.027 0.000 0.278 94 V C -0.367 175.670 176.094 -0.094 0.000 1.018 94 V CA -0.791 61.490 62.300 -0.032 0.000 0.814 94 V CB 1.154 32.932 31.823 -0.075 0.000 1.021 94 V HN 0.504 nan 8.190 nan 0.000 0.440 95 V N 7.221 127.095 119.914 -0.067 0.000 2.385 95 V HA 0.527 4.664 4.120 0.027 0.000 0.269 95 V C -0.081 175.932 176.094 -0.136 0.000 1.043 95 V CA -0.279 61.962 62.300 -0.098 0.000 0.906 95 V CB 0.828 32.624 31.823 -0.045 0.000 0.995 95 V HN 0.706 nan 8.190 nan 0.000 0.467 96 L N 2.980 124.065 121.223 -0.230 0.000 2.301 96 L HA 0.960 5.316 4.340 0.027 0.000 0.249 96 L C -0.423 176.361 176.870 -0.144 0.000 1.069 96 L CA -1.253 53.459 54.840 -0.214 0.000 0.865 96 L CB 1.492 43.362 42.059 -0.315 0.000 1.467 96 L HN 0.394 nan 8.230 nan 0.000 0.419 97 S N -1.326 114.353 115.700 -0.035 0.000 2.546 97 S HA 0.455 4.941 4.470 0.027 0.000 0.272 97 S C -0.200 174.478 174.600 0.129 0.000 1.140 97 S CA -0.377 57.871 58.200 0.080 0.000 0.920 97 S CB 1.203 64.432 63.200 0.047 0.000 1.083 97 S HN 0.675 nan 8.310 nan 0.000 0.476 98 D N 2.042 122.561 120.400 0.198 0.000 2.221 98 D HA -0.084 4.572 4.640 0.027 0.000 0.204 98 D C 0.805 177.150 176.300 0.075 0.000 0.982 98 D CA 1.252 55.332 54.000 0.133 0.000 0.857 98 D CB 0.094 40.951 40.800 0.096 0.000 0.934 98 D HN 0.586 nan 8.370 nan 0.000 0.475 99 D N -0.512 119.926 120.400 0.063 0.000 2.347 99 D HA -0.011 4.645 4.640 0.027 0.000 0.213 99 D C 1.215 177.534 176.300 0.032 0.000 0.985 99 D CA 0.578 54.602 54.000 0.040 0.000 0.879 99 D CB 0.375 41.195 40.800 0.034 0.000 0.919 99 D HN 0.308 nan 8.370 nan 0.000 0.526 100 T N -2.228 112.346 114.554 0.033 0.000 2.831 100 T HA 0.474 4.840 4.350 0.027 0.000 0.287 100 T C -0.371 174.341 174.700 0.021 0.000 1.070 100 T CA -0.973 61.140 62.100 0.022 0.000 1.010 100 T CB 2.021 70.898 68.868 0.014 0.000 1.264 100 T HN -0.313 nan 8.240 nan 0.000 0.532 101 N N -0.264 118.445 118.700 0.014 0.000 2.472 101 N HA 0.732 5.488 4.740 0.027 0.000 0.289 101 N C 0.572 176.083 175.510 0.002 0.000 1.156 101 N CA 0.733 53.790 53.050 0.011 0.000 0.940 101 N CB 1.075 39.569 38.487 0.012 0.000 1.200 101 N HN 1.359 nan 8.380 nan 0.000 0.511 102 G N -0.095 108.705 108.800 -0.001 0.000 2.829 102 G HA2 -0.028 3.948 3.960 0.027 0.000 0.628 102 G HA3 -0.028 3.948 3.960 0.027 0.000 0.628 102 G C -0.834 174.051 174.900 -0.025 0.000 1.412 102 G CA -0.159 44.936 45.100 -0.009 0.000 0.864 102 G HN 1.130 nan 8.290 nan 0.000 0.544 103 S N -1.688 113.995 115.700 -0.028 0.000 2.556 103 S HA 0.827 5.313 4.470 0.027 0.000 0.271 103 S C -0.572 174.011 174.600 -0.029 0.000 1.135 103 S CA 0.113 58.286 58.200 -0.045 0.000 0.858 103 S CB 2.272 65.434 63.200 -0.062 0.000 1.114 103 S HN 1.422 nan 8.310 nan 0.000 0.468 104 T N 4.107 118.644 114.554 -0.029 0.000 2.749 104 T HA 0.491 4.857 4.350 0.027 0.000 0.287 104 T C -0.347 174.353 174.700 0.001 0.000 0.970 104 T CA -0.657 61.436 62.100 -0.011 0.000 0.980 104 T CB 0.565 69.428 68.868 -0.008 0.000 0.924 104 T HN 0.576 nan 8.240 nan 0.000 0.456 105 M N 4.091 123.697 119.600 0.010 0.000 2.209 105 M HA 0.466 4.963 4.480 0.027 0.000 0.355 105 M C -0.330 175.997 176.300 0.045 0.000 1.171 105 M CA -0.820 54.493 55.300 0.022 0.000 1.069 105 M CB 0.490 33.099 32.600 0.014 0.000 1.622 105 M HN 0.515 nan 8.290 nan 0.000 0.459 106 I N 5.768 126.388 120.570 0.084 0.000 2.750 106 I HA 0.256 4.442 4.170 0.027 0.000 0.279 106 I C -2.230 173.974 176.117 0.145 0.000 1.206 106 I CA -1.397 59.983 61.300 0.132 0.000 1.101 106 I CB 1.360 39.468 38.000 0.180 0.000 1.431 106 I HN 0.334 nan 8.210 nan 0.000 0.551 107 P HA 0.284 nan 4.420 nan 0.000 0.290 107 P C -0.505 176.813 177.300 0.030 0.000 1.276 107 P CA -0.336 62.765 63.100 0.001 0.000 0.808 107 P CB 1.135 32.825 31.700 -0.017 0.000 0.966 108 E N 1.285 121.490 120.200 0.008 0.000 2.390 108 E HA 0.217 4.583 4.350 0.027 0.000 0.261 108 E C 1.218 177.822 176.600 0.007 0.000 1.076 108 E CA -0.392 56.032 56.400 0.041 0.000 0.905 108 E CB 0.672 30.406 29.700 0.057 0.000 0.984 108 E HN 0.443 nan 8.360 nan 0.000 0.427 109 A N 2.709 125.539 122.820 0.018 0.000 1.968 109 A HA 0.216 4.552 4.320 0.027 0.000 0.217 109 A C 1.006 178.566 177.584 -0.041 0.000 1.169 109 A CA 1.214 53.245 52.037 -0.010 0.000 0.638 109 A CB -0.415 18.585 19.000 -0.001 0.000 0.812 109 A HN 0.800 nan 8.150 nan 0.000 0.446 110 G N -2.135 106.656 108.800 -0.015 0.000 2.440 110 G HA2 0.302 4.278 3.960 0.027 0.000 0.684 110 G HA3 0.302 4.278 3.960 0.027 0.000 0.684 110 G C -0.323 174.583 174.900 0.009 0.000 1.309 110 G CA -0.484 44.569 45.100 -0.078 0.000 0.931 110 G HN 1.272 nan 8.290 nan 0.000 0.612 111 F N -1.089 118.892 119.950 0.051 0.000 2.461 111 F HA 0.888 5.428 4.527 0.023 0.000 0.337 111 F C 0.636 176.500 175.800 0.108 0.000 1.079 111 F CA -0.800 57.243 58.000 0.071 0.000 1.032 111 F CB 0.504 39.536 39.000 0.053 0.000 1.327 111 F HN 0.482 nan 8.300 nan 0.000 0.491 112 T N 1.955 116.788 114.554 0.465 0.000 2.729 112 T HA 0.434 4.800 4.350 0.027 0.000 0.296 112 T C -0.243 174.708 174.700 0.419 0.000 0.928 112 T CA -0.478 61.828 62.100 0.343 0.000 1.045 112 T CB 0.693 69.692 68.868 0.219 0.000 0.902 112 T HN 0.507 nan 8.240 nan 0.000 0.500 113 V N 4.769 124.875 119.914 0.319 0.000 2.488 113 V HA 0.219 4.355 4.120 0.027 0.000 0.277 113 V C 1.000 177.220 176.094 0.211 0.000 1.046 113 V CA -0.737 61.759 62.300 0.326 0.000 0.986 113 V CB 0.834 32.838 31.823 0.301 0.000 0.989 113 V HN 1.097 nan 8.190 nan 0.000 0.475 114 S N 3.577 119.383 115.700 0.177 0.000 2.573 114 S HA 0.035 4.521 4.470 0.027 0.000 0.277 114 S C 0.913 175.561 174.600 0.081 0.000 1.346 114 S CA -0.125 58.137 58.200 0.103 0.000 1.034 114 S CB 1.025 64.273 63.200 0.080 0.000 0.879 114 S HN 0.697 nan 8.310 nan 0.000 0.528 115 Q N 2.084 121.910 119.800 0.044 0.000 2.135 115 Q HA -0.096 4.260 4.340 0.027 0.000 0.204 115 Q C 1.950 177.968 176.000 0.030 0.000 0.981 115 Q CA 2.489 58.304 55.803 0.021 0.000 0.856 115 Q CB -1.252 27.489 28.738 0.005 0.000 0.902 115 Q HN 0.946 nan 8.270 nan 0.000 0.425 116 T N 0.735 115.311 114.554 0.038 0.000 2.665 116 T HA -0.138 4.228 4.350 0.027 0.000 0.268 116 T C 1.445 176.178 174.700 0.055 0.000 1.035 116 T CA 1.521 63.645 62.100 0.039 0.000 1.151 116 T CB -0.300 68.590 68.868 0.038 0.000 0.862 116 T HN 0.344 nan 8.240 nan 0.000 0.438 117 N N 0.681 119.430 118.700 0.080 0.000 2.216 117 N HA 0.036 4.792 4.740 0.027 0.000 0.183 117 N C 1.870 177.446 175.510 0.111 0.000 1.017 117 N CA 0.739 53.852 53.050 0.105 0.000 0.861 117 N CB -0.124 38.452 38.487 0.148 0.000 0.986 117 N HN 0.439 nan 8.380 nan 0.000 0.428 118 K N 0.760 121.226 120.400 0.110 0.000 2.020 118 K HA -0.137 4.199 4.320 0.027 0.000 0.212 118 K C 1.202 177.835 176.600 0.056 0.000 1.050 118 K CA 1.417 57.763 56.287 0.098 0.000 0.929 118 K CB -0.068 32.428 32.500 -0.005 0.000 0.714 118 K HN 0.127 nan 8.250 nan 0.000 0.443 119 D N 0.530 120.948 120.400 0.031 0.000 2.117 119 D HA -0.129 4.527 4.640 0.027 0.000 0.197 119 D C 1.651 177.965 176.300 0.022 0.000 0.987 119 D CA 0.959 54.970 54.000 0.018 0.000 0.829 119 D CB -0.409 40.398 40.800 0.012 0.000 0.961 119 D HN 0.140 nan 8.370 nan 0.000 0.460 120 N N 0.473 119.193 118.700 0.034 0.000 2.205 120 N HA -0.124 4.632 4.740 0.027 0.000 0.186 120 N C 1.823 177.346 175.510 0.021 0.000 1.015 120 N CA 0.275 53.343 53.050 0.031 0.000 0.862 120 N CB -0.356 38.158 38.487 0.046 0.000 0.986 120 N HN 0.176 nan 8.380 nan 0.000 0.429 121 L N 1.183 122.426 121.223 0.033 0.000 2.027 121 L HA -0.011 4.345 4.340 0.027 0.000 0.206 121 L C 2.001 178.865 176.870 -0.010 0.000 1.074 121 L CA 1.273 56.121 54.840 0.013 0.000 0.745 121 L CB -0.703 41.384 42.059 0.046 0.000 0.898 121 L HN 0.093 nan 8.230 nan 0.000 0.433 122 L N -0.334 120.890 121.223 0.003 0.000 2.042 122 L HA -0.275 4.081 4.340 0.027 0.000 0.210 122 L C 2.646 179.499 176.870 -0.029 0.000 1.076 122 L CA 2.004 56.834 54.840 -0.015 0.000 0.749 122 L CB -0.823 41.231 42.059 -0.008 0.000 0.893 122 L HN 0.370 nan 8.230 nan 0.000 0.432 123 K N 0.293 120.682 120.400 -0.018 0.000 2.026 123 K HA -0.226 4.110 4.320 0.027 0.000 0.208 123 K C 2.134 178.711 176.600 -0.038 0.000 1.048 123 K CA 1.486 57.760 56.287 -0.022 0.000 0.929 123 K CB -0.090 32.406 32.500 -0.008 0.000 0.713 123 K HN 0.305 nan 8.250 nan 0.000 0.439 124 Q N 0.393 120.168 119.800 -0.042 0.000 2.112 124 Q HA -0.196 4.160 4.340 0.027 0.000 0.206 124 Q C 2.205 178.129 176.000 -0.127 0.000 0.987 124 Q CA 2.089 57.852 55.803 -0.068 0.000 0.858 124 Q CB -0.237 28.463 28.738 -0.064 0.000 0.905 124 Q HN 0.410 nan 8.270 nan 0.000 0.420 125 I N 0.433 120.924 120.570 -0.132 0.000 2.179 125 I HA -0.304 3.882 4.170 0.027 0.000 0.242 125 I C 2.432 178.466 176.117 -0.138 0.000 1.088 125 I CA 1.112 62.307 61.300 -0.174 0.000 1.357 125 I CB -0.424 37.499 38.000 -0.129 0.000 1.051 125 I HN 0.171 nan 8.210 nan 0.000 0.409 126 A N 0.456 123.225 122.820 -0.086 0.000 1.908 126 A HA -0.206 4.130 4.320 0.027 0.000 0.218 126 A C 2.264 179.813 177.584 -0.057 0.000 1.181 126 A CA 1.614 53.615 52.037 -0.060 0.000 0.627 126 A CB -0.336 18.641 19.000 -0.039 0.000 0.818 126 A HN 0.229 nan 8.150 nan 0.000 0.445 127 K N -0.316 120.048 120.400 -0.061 0.000 2.167 127 K HA 0.014 4.350 4.320 0.027 0.000 0.203 127 K C 1.704 178.275 176.600 -0.049 0.000 1.052 127 K CA 1.364 57.625 56.287 -0.043 0.000 0.956 127 K CB -0.109 32.373 32.500 -0.030 0.000 0.735 127 K HN 0.550 nan 8.250 nan 0.000 0.451 128 K N 0.191 120.530 120.400 -0.103 0.000 2.240 128 K HA 0.120 4.456 4.320 0.027 0.000 0.202 128 K C 0.471 177.003 176.600 -0.113 0.000 1.053 128 K CA 0.037 56.256 56.287 -0.113 0.000 0.973 128 K CB 0.494 32.840 32.500 -0.257 0.000 0.924 128 K HN -0.204 nan 8.250 nan 0.000 0.477 129 V N 3.682 123.466 119.914 -0.216 0.000 2.488 129 V HA 0.083 4.219 4.120 0.027 0.000 0.277 129 V C 0.064 176.150 176.094 -0.013 0.000 1.046 129 V CA -0.128 62.083 62.300 -0.148 0.000 0.986 129 V CB 0.836 32.532 31.823 -0.213 0.000 0.989 129 V HN 0.152 nan 8.190 nan 0.000 0.475 130 K N 3.295 123.731 120.400 0.061 0.000 2.258 130 K HA 0.401 4.737 4.320 0.027 0.000 0.236 130 K C 0.868 177.507 176.600 0.065 0.000 1.008 130 K CA -0.973 55.346 56.287 0.054 0.000 0.869 130 K CB 1.596 34.133 32.500 0.061 0.000 1.171 130 K HN 0.430 nan 8.250 nan 0.000 0.447 131 K N 1.444 121.876 120.400 0.052 0.000 2.152 131 K HA -0.164 4.172 4.320 0.027 0.000 0.206 131 K C 1.300 177.944 176.600 0.074 0.000 1.048 131 K CA 1.741 58.064 56.287 0.060 0.000 0.933 131 K CB 0.302 32.830 32.500 0.047 0.000 0.721 131 K HN 0.553 nan 8.250 nan 0.000 0.447 132 E N 0.270 120.507 120.200 0.063 0.000 2.481 132 E HA -0.056 4.310 4.350 0.027 0.000 0.195 132 E C -0.441 176.191 176.600 0.055 0.000 1.047 132 E CA 0.298 56.730 56.400 0.053 0.000 0.867 132 E CB -0.002 29.718 29.700 0.032 0.000 0.858 132 E HN 0.245 nan 8.360 nan 0.000 0.513 133 D N 1.131 121.586 120.400 0.090 0.000 2.423 133 D HA 0.363 5.020 4.640 0.027 0.000 0.255 133 D C 0.162 176.537 176.300 0.125 0.000 1.174 133 D CA -0.166 53.898 54.000 0.108 0.000 1.008 133 D CB 0.884 41.817 40.800 0.222 0.000 1.101 133 D HN 0.004 nan 8.370 nan 0.000 0.516 134 M N 0.247 119.909 119.600 0.104 0.000 2.465 134 M HA 0.448 4.944 4.480 0.027 0.000 0.316 134 M C -1.032 175.397 176.300 0.215 0.000 1.121 134 M CA -0.985 54.405 55.300 0.151 0.000 0.934 134 M CB 2.578 35.124 32.600 -0.090 0.000 1.692 134 M HN -0.101 nan 8.290 nan 0.000 0.444 135 V N 3.078 123.154 119.914 0.271 0.000 2.487 135 V HA 0.513 4.649 4.120 0.027 0.000 0.298 135 V C -0.716 175.506 176.094 0.213 0.000 1.028 135 V CA -0.771 61.661 62.300 0.219 0.000 0.860 135 V CB 2.079 33.989 31.823 0.144 0.000 0.991 135 V HN 0.642 nan 8.190 nan 0.000 0.427 136 V N 6.416 126.433 119.914 0.171 0.000 2.350 136 V HA 0.470 4.607 4.120 0.027 0.000 0.285 136 V C -0.123 176.049 176.094 0.129 0.000 1.014 136 V CA -0.332 62.071 62.300 0.172 0.000 0.831 136 V CB 1.531 33.440 31.823 0.144 0.000 1.000 136 V HN 0.696 nan 8.190 nan 0.000 0.433 137 I N 4.634 125.279 120.570 0.125 0.000 2.312 137 I HA 0.664 4.850 4.170 0.027 0.000 0.291 137 I C 0.457 176.650 176.117 0.127 0.000 1.031 137 I CA 0.014 61.371 61.300 0.096 0.000 1.293 137 I CB 1.233 39.275 38.000 0.068 0.000 1.403 137 I HN 0.671 nan 8.210 nan 0.000 0.484 138 A N 5.212 128.086 122.820 0.090 0.000 2.359 138 A HA 0.886 5.222 4.320 0.027 0.000 0.303 138 A C -0.052 177.549 177.584 0.028 0.000 1.066 138 A CA -0.180 51.908 52.037 0.086 0.000 0.730 138 A CB 1.404 20.469 19.000 0.108 0.000 1.211 138 A HN 1.025 nan 8.150 nan 0.000 0.439 139 G N 0.717 109.520 108.800 0.005 0.000 2.650 139 G HA2 0.264 4.240 3.960 0.027 0.000 0.686 139 G HA3 0.264 4.240 3.960 0.027 0.000 0.686 139 G C -0.169 174.643 174.900 -0.147 0.000 1.205 139 G CA -0.350 44.716 45.100 -0.057 0.000 0.781 139 G HN 1.286 nan 8.290 nan 0.000 0.648 140 S N 2.225 117.809 115.700 -0.193 0.000 2.572 140 S HA 0.522 5.008 4.470 0.027 0.000 0.279 140 S C -1.555 172.796 174.600 -0.414 0.000 1.341 140 S CA -0.230 57.761 58.200 -0.348 0.000 1.043 140 S CB 0.838 63.896 63.200 -0.236 0.000 0.887 140 S HN 0.625 nan 8.310 nan 0.000 0.516 141 P HA 0.254 nan 4.420 nan 0.000 0.272 141 P C -2.324 174.785 177.300 -0.319 0.000 1.230 141 P CA -1.217 61.559 63.100 -0.540 0.000 0.788 141 P CB -0.169 31.169 31.700 -0.604 0.000 0.949 142 P HA 0.230 nan 4.420 nan 0.000 0.275 142 P C -2.573 174.686 177.300 -0.069 0.000 1.266 142 P CA -1.676 61.316 63.100 -0.181 0.000 0.793 142 P CB -1.051 30.487 31.700 -0.269 0.000 1.074 143 P HA -0.044 nan 4.420 nan 0.000 0.266 143 P C 0.162 177.443 177.300 -0.033 0.000 1.195 143 P CA 0.917 63.937 63.100 -0.134 0.000 0.768 143 P CB -0.400 31.221 31.700 -0.133 0.000 0.838 144 H N -1.660 117.466 119.070 0.093 0.000 3.415 144 H HA -0.246 4.325 4.556 0.025 0.000 0.213 144 H C -0.235 175.167 175.328 0.124 0.000 1.091 144 H CA 0.640 56.745 56.048 0.095 0.000 1.182 144 H CB -2.140 27.666 29.762 0.075 0.000 1.160 144 H HN 0.542 nan 8.280 nan 0.000 0.319 145 Y N 3.353 123.711 120.300 0.096 0.000 2.477 145 Y HA 0.289 4.855 4.550 0.027 0.000 0.349 145 Y C 1.139 177.121 175.900 0.138 0.000 0.977 145 Y CA 0.238 58.393 58.100 0.092 0.000 1.214 145 Y CB 0.576 39.051 38.460 0.026 0.000 1.124 145 Y HN 0.252 nan 8.280 nan 0.000 0.521 146 T N 1.526 116.171 114.554 0.152 0.000 2.824 146 T HA 0.220 4.586 4.350 0.027 0.000 0.277 146 T C 1.317 176.207 174.700 0.317 0.000 0.975 146 T CA -0.673 61.547 62.100 0.200 0.000 0.966 146 T CB 0.921 69.840 68.868 0.085 0.000 1.054 146 T HN 0.738 nan 8.240 nan 0.000 0.533 147 L N 0.885 122.224 121.223 0.194 0.000 2.042 147 L HA -0.134 4.222 4.340 0.027 0.000 0.210 147 L C 3.207 180.200 176.870 0.204 0.000 1.076 147 L CA 1.879 56.810 54.840 0.151 0.000 0.749 147 L CB -0.847 41.175 42.059 -0.062 0.000 0.893 147 L HN 0.945 nan 8.230 nan 0.000 0.432 148 S N -1.268 114.497 115.700 0.110 0.000 2.383 148 S HA -0.176 4.310 4.470 0.027 0.000 0.227 148 S C 1.585 176.226 174.600 0.067 0.000 1.026 148 S CA 1.082 59.328 58.200 0.076 0.000 0.981 148 S CB -0.427 62.791 63.200 0.030 0.000 0.818 148 S HN 0.356 nan 8.310 nan 0.000 0.472 149 D N 1.074 121.485 120.400 0.018 0.000 2.104 149 D HA -0.077 4.580 4.640 0.027 0.000 0.194 149 D C 1.508 177.872 176.300 0.106 0.000 0.994 149 D CA 1.073 54.987 54.000 -0.144 0.000 0.830 149 D CB -0.521 39.885 40.800 -0.657 0.000 0.959 149 D HN 0.463 nan 8.370 nan 0.000 0.452 150 F N 1.674 121.758 119.950 0.223 0.000 2.186 150 F HA -0.113 4.430 4.527 0.026 0.000 0.299 150 F C 2.120 178.032 175.800 0.186 0.000 1.090 150 F CA 1.241 59.449 58.000 0.347 0.000 1.307 150 F CB 0.083 39.363 39.000 0.467 0.000 1.019 150 F HN -0.172 nan 8.300 nan 0.000 0.489 151 K N 0.209 120.750 120.400 0.234 0.000 2.009 151 K HA -0.216 4.120 4.320 0.027 0.000 0.210 151 K C 1.977 178.576 176.600 -0.002 0.000 1.049 151 K CA 2.027 58.364 56.287 0.083 0.000 0.929 151 K CB -0.405 32.150 32.500 0.091 0.000 0.714 151 K HN 0.352 nan 8.250 nan 0.000 0.440 152 E N 0.786 120.992 120.200 0.010 0.000 2.097 152 E HA -0.241 4.125 4.350 0.027 0.000 0.196 152 E C 2.066 178.643 176.600 -0.039 0.000 1.000 152 E CA 1.140 57.531 56.400 -0.016 0.000 0.804 152 E CB -0.177 29.512 29.700 -0.017 0.000 0.740 152 E HN 0.133 nan 8.360 nan 0.000 0.454 153 L N 1.138 122.332 121.223 -0.049 0.000 1.994 153 L HA -0.189 4.167 4.340 0.027 0.000 0.208 153 L C 2.167 178.936 176.870 -0.168 0.000 1.071 153 L CA 1.589 56.375 54.840 -0.091 0.000 0.745 153 L CB -0.459 41.553 42.059 -0.078 0.000 0.892 153 L HN 0.106 nan 8.230 nan 0.000 0.431 154 L N -0.742 120.320 121.223 -0.269 0.000 2.012 154 L HA -0.248 4.108 4.340 0.027 0.000 0.210 154 L C 2.791 179.595 176.870 -0.109 0.000 1.073 154 L CA 1.682 56.390 54.840 -0.220 0.000 0.748 154 L CB -0.630 41.290 42.059 -0.231 0.000 0.891 154 L HN 0.281 nan 8.230 nan 0.000 0.431 155 R N -0.784 119.669 120.500 -0.078 0.000 2.115 155 R HA -0.101 4.256 4.340 0.027 0.000 0.230 155 R C 2.260 178.534 176.300 -0.042 0.000 1.111 155 R CA 1.671 57.743 56.100 -0.046 0.000 0.976 155 R CB -0.589 29.693 30.300 -0.029 0.000 0.870 155 R HN 0.361 nan 8.270 nan 0.000 0.445 156 T N 0.774 115.299 114.554 -0.050 0.000 2.746 156 T HA -0.090 4.276 4.350 0.027 0.000 0.267 156 T C 2.029 176.700 174.700 -0.049 0.000 1.039 156 T CA 1.255 63.329 62.100 -0.045 0.000 1.142 156 T CB -0.136 68.706 68.868 -0.044 0.000 0.866 156 T HN -0.008 nan 8.240 nan 0.000 0.444 157 V N 1.512 121.391 119.914 -0.059 0.000 2.295 157 V HA -0.171 3.965 4.120 0.027 0.000 0.246 157 V C 2.514 178.591 176.094 -0.029 0.000 1.049 157 V CA 1.538 63.809 62.300 -0.049 0.000 1.024 157 V CB -0.482 31.310 31.823 -0.051 0.000 0.648 157 V HN 0.443 nan 8.190 nan 0.000 0.447 158 K N 0.254 120.634 120.400 -0.033 0.000 2.103 158 K HA -0.186 4.150 4.320 0.027 0.000 0.207 158 K C 2.218 178.811 176.600 -0.011 0.000 1.048 158 K CA 1.559 57.833 56.287 -0.020 0.000 0.930 158 K CB -0.443 32.042 32.500 -0.025 0.000 0.716 158 K HN 0.487 nan 8.250 nan 0.000 0.444 159 A N 1.230 124.040 122.820 -0.016 0.000 2.070 159 A HA -0.140 4.196 4.320 0.027 0.000 0.220 159 A C 2.142 179.722 177.584 -0.006 0.000 1.159 159 A CA 2.013 54.044 52.037 -0.010 0.000 0.656 159 A CB -0.821 18.170 19.000 -0.014 0.000 0.800 159 A HN 0.518 nan 8.150 nan 0.000 0.453 160 T N -4.465 110.084 114.554 -0.008 0.000 3.023 160 T HA 0.316 4.682 4.350 0.027 0.000 0.266 160 T C 1.603 176.313 174.700 0.017 0.000 1.093 160 T CA 1.266 63.365 62.100 -0.001 0.000 1.129 160 T CB -0.220 68.642 68.868 -0.010 0.000 0.899 160 T HN 1.657 nan 8.240 nan 0.000 0.491 161 G N 1.239 110.051 108.800 0.021 0.000 2.176 161 G HA2 -0.063 3.913 3.960 0.027 0.000 0.253 161 G HA3 -0.063 3.913 3.960 0.027 0.000 0.253 161 G C 0.366 175.303 174.900 0.062 0.000 0.979 161 G CA 0.015 45.137 45.100 0.037 0.000 0.641 161 G HN 1.220 nan 8.290 nan 0.000 0.530 162 A N -0.067 122.794 122.820 0.069 0.000 2.466 162 A HA 0.567 4.903 4.320 0.027 0.000 0.238 162 A C 0.311 177.989 177.584 0.157 0.000 1.074 162 A CA 0.171 52.280 52.037 0.120 0.000 0.774 162 A CB 0.167 19.238 19.000 0.118 0.000 1.015 162 A HN 1.459 nan 8.150 nan 0.000 0.498 163 F N 1.473 121.457 119.950 0.056 0.000 2.608 163 F HA 0.337 4.879 4.527 0.026 0.000 0.380 163 F C -0.108 175.735 175.800 0.072 0.000 1.083 163 F CA 0.062 58.103 58.000 0.069 0.000 1.266 163 F CB 0.402 39.427 39.000 0.042 0.000 1.076 163 F HN 0.456 nan 8.300 nan 0.000 0.574 164 L N 7.443 128.515 121.223 -0.251 0.000 2.372 164 L HA 0.662 5.018 4.340 0.027 0.000 0.274 164 L C -0.465 176.330 176.870 -0.124 0.000 0.988 164 L CA -0.227 54.572 54.840 -0.068 0.000 0.833 164 L CB 1.234 43.260 42.059 -0.055 0.000 1.236 164 L HN 0.637 nan 8.230 nan 0.000 0.410 165 G N 3.662 112.579 108.800 0.195 0.000 2.388 165 G HA2 0.583 4.559 3.960 0.027 0.000 0.330 165 G HA3 0.583 4.559 3.960 0.027 0.000 0.330 165 G C -1.347 173.732 174.900 0.299 0.000 1.142 165 G CA -0.362 44.972 45.100 0.390 0.000 0.908 165 G HN 0.709 nan 8.290 nan 0.000 0.473 166 C N 1.650 121.109 119.300 0.265 0.000 2.346 166 C HA 0.456 4.932 4.460 0.027 0.000 0.326 166 C C -0.558 174.524 174.990 0.153 0.000 1.224 166 C CA -0.795 58.339 59.018 0.194 0.000 1.408 166 C CB 1.186 29.025 27.740 0.166 0.000 2.089 166 C HN 0.774 nan 8.230 nan 0.000 0.456 167 D N 3.644 124.148 120.400 0.174 0.000 2.485 167 D HA 0.339 4.995 4.640 0.027 0.000 0.229 167 D C -0.244 176.102 176.300 0.078 0.000 1.101 167 D CA 0.348 54.418 54.000 0.117 0.000 0.906 167 D CB 0.094 40.997 40.800 0.172 0.000 1.019 167 D HN 0.569 nan 8.370 nan 0.000 0.516 168 N N 0.663 119.393 118.700 0.051 0.000 2.697 168 N HA 0.468 5.224 4.740 0.027 0.000 0.272 168 N C -0.906 174.609 175.510 0.009 0.000 1.381 168 N CA -0.559 52.509 53.050 0.030 0.000 0.797 168 N CB 1.914 40.443 38.487 0.070 0.000 1.523 168 N HN 0.376 nan 8.380 nan 0.000 0.518 169 S N -1.724 113.980 115.700 0.007 0.000 2.704 169 S HA 0.844 5.330 4.470 0.027 0.000 0.296 169 S C 0.637 175.246 174.600 0.015 0.000 1.138 169 S CA 0.096 58.297 58.200 0.002 0.000 0.875 169 S CB 1.683 64.879 63.200 -0.006 0.000 1.151 169 S HN 0.959 nan 8.310 nan 0.000 0.500 170 G N 1.296 110.087 108.800 -0.014 0.000 2.596 170 G HA2 -0.328 3.648 3.960 0.027 0.000 0.295 170 G HA3 -0.328 3.648 3.960 0.027 0.000 0.295 170 G C 0.518 175.364 174.900 -0.090 0.000 1.240 170 G CA 0.744 45.819 45.100 -0.043 0.000 0.985 170 G HN 0.892 nan 8.290 nan 0.000 0.555 171 E N -0.528 119.559 120.200 -0.187 0.000 2.153 171 E HA -0.072 4.294 4.350 0.027 0.000 0.194 171 E C 2.277 178.673 176.600 -0.341 0.000 0.988 171 E CA 1.603 57.829 56.400 -0.290 0.000 0.811 171 E CB -0.139 29.316 29.700 -0.409 0.000 0.746 171 E HN 0.566 nan 8.360 nan 0.000 0.466 172 Y N 0.231 120.402 120.300 -0.215 0.000 2.200 172 Y HA -0.186 4.381 4.550 0.029 0.000 0.290 172 Y C 2.200 178.023 175.900 -0.128 0.000 1.137 172 Y CA 0.778 58.640 58.100 -0.396 0.000 1.163 172 Y CB -0.429 37.574 38.460 -0.760 0.000 0.988 172 Y HN 0.090 nan 8.280 nan 0.000 0.518 173 L N 0.479 121.727 121.223 0.041 0.000 2.056 173 L HA -0.192 4.164 4.340 0.027 0.000 0.207 173 L C 1.787 178.677 176.870 0.033 0.000 1.078 173 L CA 1.705 56.574 54.840 0.047 0.000 0.749 173 L CB -0.827 41.234 42.059 0.004 0.000 0.901 173 L HN 0.099 nan 8.230 nan 0.000 0.433 174 N N -0.144 118.552 118.700 -0.007 0.000 2.104 174 N HA -0.199 4.557 4.740 0.027 0.000 0.190 174 N C 1.935 177.458 175.510 0.022 0.000 1.024 174 N CA 1.845 54.888 53.050 -0.011 0.000 0.853 174 N CB -0.504 37.957 38.487 -0.044 0.000 1.008 174 N HN 0.384 nan 8.380 nan 0.000 0.424 175 L N 0.612 121.867 121.223 0.053 0.000 2.042 175 L HA -0.152 4.204 4.340 0.027 0.000 0.210 175 L C 2.384 179.340 176.870 0.144 0.000 1.076 175 L CA 1.267 56.178 54.840 0.119 0.000 0.749 175 L CB -0.564 41.633 42.059 0.230 0.000 0.893 175 L HN 0.142 nan 8.230 nan 0.000 0.432 176 A N -0.430 122.504 122.820 0.191 0.000 1.933 176 A HA -0.150 4.186 4.320 0.027 0.000 0.218 176 A C 2.311 179.932 177.584 0.060 0.000 1.175 176 A CA 1.797 53.921 52.037 0.144 0.000 0.628 176 A CB -0.747 18.354 19.000 0.170 0.000 0.814 176 A HN 0.219 nan 8.150 nan 0.000 0.444 177 V N 0.040 119.978 119.914 0.040 0.000 2.270 177 V HA -0.267 3.869 4.120 0.027 0.000 0.245 177 V C 2.377 178.478 176.094 0.012 0.000 1.043 177 V CA 2.249 64.556 62.300 0.011 0.000 1.014 177 V CB -0.942 30.879 31.823 -0.003 0.000 0.645 177 V HN 0.644 nan 8.190 nan 0.000 0.447 178 E N -0.199 120.012 120.200 0.018 0.000 2.130 178 E HA -0.241 4.125 4.350 0.027 0.000 0.196 178 E C 1.979 178.588 176.600 0.014 0.000 0.998 178 E CA 1.572 57.980 56.400 0.014 0.000 0.806 178 E CB -0.198 29.512 29.700 0.016 0.000 0.738 178 E HN 0.552 nan 8.360 nan 0.000 0.459 179 M N -1.003 118.611 119.600 0.023 0.000 2.428 179 M HA 0.170 4.666 4.480 0.027 0.000 0.239 179 M C 0.656 176.958 176.300 0.003 0.000 1.121 179 M CA 0.383 55.691 55.300 0.014 0.000 1.019 179 M CB 1.163 33.776 32.600 0.020 0.000 1.485 179 M HN 0.171 nan 8.290 nan 0.000 0.484 180 G N 2.104 110.905 108.800 0.002 0.000 2.303 180 G HA2 -0.149 3.827 3.960 0.027 0.000 0.260 180 G HA3 -0.149 3.827 3.960 0.027 0.000 0.260 180 G C -0.078 174.811 174.900 -0.018 0.000 1.106 180 G CA -0.014 45.082 45.100 -0.006 0.000 0.900 180 G HN 0.464 nan 8.290 nan 0.000 0.495 181 V N -2.891 117.012 119.914 -0.018 0.000 3.319 181 V HA 0.520 4.656 4.120 0.027 0.000 0.303 181 V C 1.215 177.272 176.094 -0.063 0.000 1.094 181 V CA 0.624 62.897 62.300 -0.045 0.000 1.106 181 V CB 1.094 32.906 31.823 -0.018 0.000 1.099 181 V HN 0.176 nan 8.190 nan 0.000 0.476 182 D N -0.023 120.276 120.400 -0.168 0.000 2.240 182 D HA 0.127 4.783 4.640 0.027 0.000 0.206 182 D C -0.081 176.273 176.300 0.089 0.000 0.963 182 D CA 1.479 55.361 54.000 -0.197 0.000 0.863 182 D CB 0.579 40.866 40.800 -0.856 0.000 0.973 182 D HN 0.579 nan 8.370 nan 0.000 0.501 183 F N 1.344 121.251 119.950 -0.071 0.000 2.574 183 F HA 0.393 4.936 4.527 0.026 0.000 0.313 183 F C -1.536 174.302 175.800 0.063 0.000 1.130 183 F CA -1.038 57.032 58.000 0.116 0.000 0.936 183 F CB 1.222 40.393 39.000 0.286 0.000 1.219 183 F HN -0.234 nan 8.300 nan 0.000 0.445 184 I N 2.317 122.382 120.570 -0.841 0.000 2.969 184 I HA 0.567 4.753 4.170 0.027 0.000 0.307 184 I C -1.480 173.998 176.117 -1.064 0.000 1.149 184 I CA -1.024 59.793 61.300 -0.804 0.000 1.008 184 I CB 2.471 40.285 38.000 -0.309 0.000 1.232 184 I HN 0.679 nan 8.210 nan 0.000 0.435 185 K N 3.898 123.900 120.400 -0.663 0.000 3.022 185 K HA 0.459 4.795 4.320 0.027 0.000 0.178 185 K C -2.643 173.815 176.600 -0.236 0.000 1.089 185 K CA -1.543 54.489 56.287 -0.425 0.000 0.916 185 K CB 0.749 33.099 32.500 -0.248 0.000 1.159 185 K HN 0.493 nan 8.250 nan 0.000 0.592 186 P HA 0.063 nan 4.420 nan 0.000 0.274 186 P C -0.826 176.402 177.300 -0.121 0.000 1.237 186 P CA -0.349 62.672 63.100 -0.131 0.000 0.793 186 P CB 0.681 32.315 31.700 -0.110 0.000 0.977 187 N N -0.248 118.397 118.700 -0.092 0.000 2.405 187 N HA 0.052 4.808 4.740 0.027 0.000 0.269 187 N C 0.855 176.326 175.510 -0.065 0.000 1.249 187 N CA -0.384 52.617 53.050 -0.081 0.000 0.974 187 N CB -0.070 38.377 38.487 -0.067 0.000 1.204 187 N HN 0.344 nan 8.380 nan 0.000 0.565 188 E N -0.872 119.296 120.200 -0.054 0.000 2.077 188 E HA -0.185 4.181 4.350 0.027 0.000 0.193 188 E C 0.576 177.153 176.600 -0.038 0.000 0.989 188 E CA 1.473 57.847 56.400 -0.042 0.000 0.800 188 E CB -0.168 29.512 29.700 -0.034 0.000 0.746 188 E HN 0.569 nan 8.360 nan 0.000 0.452 189 D N 0.802 121.180 120.400 -0.036 0.000 2.144 189 D HA -0.138 4.519 4.640 0.027 0.000 0.199 189 D C 1.715 177.994 176.300 -0.034 0.000 0.984 189 D CA 0.931 54.912 54.000 -0.031 0.000 0.834 189 D CB -0.125 40.658 40.800 -0.028 0.000 0.955 189 D HN 0.264 nan 8.370 nan 0.000 0.465 190 E N 0.139 120.314 120.200 -0.040 0.000 2.072 190 E HA -0.103 4.263 4.350 0.027 0.000 0.191 190 E C 2.274 178.849 176.600 -0.043 0.000 0.985 190 E CA 0.454 56.829 56.400 -0.043 0.000 0.801 190 E CB 0.146 29.816 29.700 -0.050 0.000 0.750 190 E HN 0.040 nan 8.360 nan 0.000 0.452 191 V N 1.388 121.275 119.914 -0.046 0.000 2.287 191 V HA -0.284 3.853 4.120 0.027 0.000 0.248 191 V C 2.214 178.288 176.094 -0.033 0.000 1.053 191 V CA 1.668 63.943 62.300 -0.042 0.000 1.027 191 V CB -0.373 31.424 31.823 -0.043 0.000 0.646 191 V HN 0.277 nan 8.190 nan 0.000 0.447 192 I N 0.260 120.812 120.570 -0.031 0.000 2.226 192 I HA -0.238 3.948 4.170 0.027 0.000 0.245 192 I C 2.603 178.704 176.117 -0.026 0.000 1.100 192 I CA 1.514 62.798 61.300 -0.026 0.000 1.374 192 I CB -0.549 37.437 38.000 -0.024 0.000 1.057 192 I HN 0.288 nan 8.210 nan 0.000 0.413 193 A N 0.824 123.627 122.820 -0.028 0.000 1.930 193 A HA -0.129 4.207 4.320 0.027 0.000 0.217 193 A C 2.286 179.853 177.584 -0.029 0.000 1.175 193 A CA 1.298 53.318 52.037 -0.029 0.000 0.627 193 A CB -0.740 18.242 19.000 -0.031 0.000 0.815 193 A HN 0.357 nan 8.150 nan 0.000 0.443 194 I N -0.357 120.194 120.570 -0.031 0.000 2.163 194 I HA -0.257 3.929 4.170 0.027 0.000 0.243 194 I C 2.095 178.197 176.117 -0.025 0.000 1.085 194 I CA 1.269 62.552 61.300 -0.029 0.000 1.347 194 I CB -0.205 37.776 38.000 -0.031 0.000 1.044 194 I HN 0.264 nan 8.210 nan 0.000 0.408 195 L N -0.375 120.833 121.223 -0.024 0.000 2.418 195 L HA -0.014 4.342 4.340 0.027 0.000 0.218 195 L C 0.474 177.332 176.870 -0.020 0.000 1.125 195 L CA 0.115 54.942 54.840 -0.021 0.000 0.835 195 L CB -0.411 41.635 42.059 -0.021 0.000 0.953 195 L HN 0.254 nan 8.230 nan 0.000 0.454 196 D N 1.653 122.040 120.400 -0.021 0.000 2.704 196 D HA -0.233 4.424 4.640 0.027 0.000 0.232 196 D C 0.034 176.324 176.300 -0.018 0.000 1.183 196 D CA 0.628 54.616 54.000 -0.020 0.000 0.647 196 D CB -0.415 40.374 40.800 -0.019 0.000 1.013 196 D HN 0.214 nan 8.370 nan 0.000 0.415 197 E N 0.657 120.847 120.200 -0.018 0.000 2.216 197 E HA 0.285 4.651 4.350 0.027 0.000 0.260 197 E C 0.247 176.838 176.600 -0.016 0.000 0.880 197 E CA -0.514 55.876 56.400 -0.016 0.000 0.765 197 E CB 1.001 30.691 29.700 -0.016 0.000 1.174 197 E HN 0.316 nan 8.360 nan 0.000 0.417 198 K N 1.119 121.510 120.400 -0.014 0.000 2.373 198 K HA 0.089 4.425 4.320 0.027 0.000 0.200 198 K C 1.200 177.793 176.600 -0.012 0.000 1.054 198 K CA 0.660 56.939 56.287 -0.013 0.000 1.065 198 K CB 0.908 33.400 32.500 -0.013 0.000 0.886 198 K HN 0.456 nan 8.250 nan 0.000 0.546 199 T N -2.343 112.204 114.554 -0.012 0.000 2.975 199 T HA 0.179 4.545 4.350 0.027 0.000 0.257 199 T C 0.534 175.228 174.700 -0.010 0.000 1.003 199 T CA -0.490 61.604 62.100 -0.010 0.000 0.932 199 T CB 0.070 68.933 68.868 -0.010 0.000 1.087 199 T HN -0.152 nan 8.240 nan 0.000 0.512 200 N N 3.204 121.898 118.700 -0.012 0.000 2.493 200 N HA 0.367 5.123 4.740 0.027 0.000 0.275 200 N C 0.222 175.724 175.510 -0.012 0.000 1.186 200 N CA -0.132 52.911 53.050 -0.012 0.000 0.978 200 N CB 1.432 39.911 38.487 -0.013 0.000 1.184 200 N HN 0.554 nan 8.380 nan 0.000 0.487 201 S N 0.054 115.747 115.700 -0.011 0.000 2.566 201 S HA -0.025 4.461 4.470 0.027 0.000 0.280 201 S C 1.420 176.012 174.600 -0.013 0.000 1.343 201 S CA -0.570 57.624 58.200 -0.011 0.000 1.036 201 S CB 0.397 63.591 63.200 -0.010 0.000 0.866 201 S HN 0.523 nan 8.310 nan 0.000 0.526 202 L N 1.395 122.610 121.223 -0.012 0.000 2.042 202 L HA -0.055 4.301 4.340 0.027 0.000 0.210 202 L C 2.308 179.170 176.870 -0.014 0.000 1.076 202 L CA 2.032 56.864 54.840 -0.014 0.000 0.749 202 L CB -1.132 40.919 42.059 -0.014 0.000 0.893 202 L HN 0.857 nan 8.230 nan 0.000 0.432 203 E N -0.465 119.728 120.200 -0.012 0.000 2.118 203 E HA -0.261 4.106 4.350 0.027 0.000 0.195 203 E C 2.097 178.687 176.600 -0.016 0.000 0.992 203 E CA 1.302 57.695 56.400 -0.013 0.000 0.804 203 E CB -0.189 29.504 29.700 -0.012 0.000 0.741 203 E HN 0.543 nan 8.360 nan 0.000 0.458 204 E N 0.675 120.866 120.200 -0.016 0.000 2.106 204 E HA -0.150 4.216 4.350 0.027 0.000 0.192 204 E C 1.456 178.046 176.600 -0.017 0.000 0.984 204 E CA 1.174 57.564 56.400 -0.017 0.000 0.806 204 E CB -0.157 29.534 29.700 -0.015 0.000 0.750 204 E HN 0.152 nan 8.360 nan 0.000 0.458 205 N N 0.323 119.013 118.700 -0.017 0.000 2.069 205 N HA -0.149 4.607 4.740 0.027 0.000 0.191 205 N C 1.954 177.452 175.510 -0.019 0.000 1.031 205 N CA 1.567 54.605 53.050 -0.018 0.000 0.852 205 N CB -0.304 38.171 38.487 -0.020 0.000 1.018 205 N HN 0.311 nan 8.380 nan 0.000 0.423 206 I N 1.010 121.570 120.570 -0.018 0.000 2.226 206 I HA -0.203 3.983 4.170 0.027 0.000 0.245 206 I C 2.278 178.386 176.117 -0.014 0.000 1.100 206 I CA 0.958 62.249 61.300 -0.015 0.000 1.374 206 I CB -0.192 37.802 38.000 -0.010 0.000 1.057 206 I HN 0.067 nan 8.210 nan 0.000 0.413 207 R N 0.135 120.624 120.500 -0.018 0.000 2.120 207 R HA -0.118 4.238 4.340 0.027 0.000 0.234 207 R C 2.286 178.574 176.300 -0.021 0.000 1.123 207 R CA 1.804 57.891 56.100 -0.022 0.000 0.975 207 R CB -0.563 29.721 30.300 -0.027 0.000 0.866 207 R HN 0.378 nan 8.270 nan 0.000 0.446 208 T N 1.471 116.014 114.554 -0.019 0.000 2.770 208 T HA -0.081 4.285 4.350 0.027 0.000 0.263 208 T C 1.680 176.369 174.700 -0.017 0.000 1.039 208 T CA 0.724 62.813 62.100 -0.018 0.000 1.142 208 T CB -0.165 68.693 68.868 -0.017 0.000 0.868 208 T HN 0.055 nan 8.240 nan 0.000 0.435 209 L N 1.695 122.907 121.223 -0.018 0.000 2.131 209 L HA 0.114 4.471 4.340 0.027 0.000 0.210 209 L C 2.521 179.383 176.870 -0.013 0.000 1.092 209 L CA 1.496 56.326 54.840 -0.018 0.000 0.759 209 L CB -0.986 41.059 42.059 -0.024 0.000 0.903 209 L HN 0.235 nan 8.230 nan 0.000 0.435 210 A N -1.136 121.678 122.820 -0.010 0.000 2.070 210 A HA -0.158 4.179 4.320 0.027 0.000 0.220 210 A C 2.026 179.602 177.584 -0.013 0.000 1.159 210 A CA 1.345 53.379 52.037 -0.005 0.000 0.656 210 A CB -0.489 18.507 19.000 -0.005 0.000 0.800 210 A HN 0.508 nan 8.150 nan 0.000 0.453 211 E N -0.021 120.169 120.200 -0.017 0.000 2.333 211 E HA -0.115 4.251 4.350 0.027 0.000 0.198 211 E C 1.449 178.041 176.600 -0.013 0.000 1.007 211 E CA 1.000 57.389 56.400 -0.018 0.000 0.845 211 E CB -0.058 29.632 29.700 -0.018 0.000 0.766 211 E HN 0.674 nan 8.360 nan 0.000 0.507 212 K N -0.458 119.936 120.400 -0.010 0.000 2.399 212 K HA 0.184 4.520 4.320 0.027 0.000 0.196 212 K C 0.292 176.892 176.600 -0.000 0.000 1.103 212 K CA 0.063 56.346 56.287 -0.006 0.000 0.986 212 K CB 1.290 33.785 32.500 -0.007 0.000 0.952 212 K HN -0.054 nan 8.250 nan 0.000 0.541 213 I N 3.044 123.617 120.570 0.006 0.000 2.382 213 I HA 0.162 4.348 4.170 0.027 0.000 0.285 213 I C -2.004 174.146 176.117 0.054 0.000 1.007 213 I CA -2.312 59.004 61.300 0.027 0.000 1.142 213 I CB 1.278 39.285 38.000 0.011 0.000 1.289 213 I HN -0.194 nan 8.210 nan 0.000 0.453 214 P HA -0.086 nan 4.420 nan 0.000 0.219 214 P C -0.120 177.217 177.300 0.061 0.000 1.150 214 P CA 1.275 64.399 63.100 0.040 0.000 0.814 214 P CB 0.221 31.956 31.700 0.059 0.000 0.787 215 Y N 0.231 120.739 120.300 0.347 0.000 2.805 215 Y HA 0.397 4.964 4.550 0.027 0.000 0.339 215 Y C 0.011 176.095 175.900 0.307 0.000 1.012 215 Y CA -1.043 57.342 58.100 0.474 0.000 1.262 215 Y CB 0.812 39.695 38.460 0.705 0.000 1.100 215 Y HN -0.209 nan 8.280 nan 0.000 0.559 216 L N 4.221 125.615 121.223 0.285 0.000 2.280 216 L HA 0.723 5.079 4.340 0.027 0.000 0.287 216 L C -1.182 175.730 176.870 0.071 0.000 1.023 216 L CA -0.741 54.148 54.840 0.081 0.000 0.819 216 L CB 0.993 43.079 42.059 0.045 0.000 1.212 216 L HN 0.231 nan 8.230 nan 0.000 0.420 217 V N 6.134 125.999 119.914 -0.081 0.000 2.378 217 V HA 0.466 4.602 4.120 0.027 0.000 0.288 217 V C -0.360 175.644 176.094 -0.150 0.000 1.016 217 V CA -0.705 61.555 62.300 -0.067 0.000 0.840 217 V CB 1.752 33.532 31.823 -0.072 0.000 0.994 217 V HN 0.494 nan 8.190 nan 0.000 0.431 218 V N 4.489 124.346 119.914 -0.095 0.000 2.350 218 V HA 0.386 4.523 4.120 0.027 0.000 0.276 218 V C 0.550 176.565 176.094 -0.132 0.000 1.028 218 V CA -0.449 61.786 62.300 -0.109 0.000 0.860 218 V CB 1.794 33.580 31.823 -0.062 0.000 0.990 218 V HN 0.994 nan 8.190 nan 0.000 0.453 219 S N 5.789 121.386 115.700 -0.172 0.000 2.528 219 S HA 0.532 5.018 4.470 0.027 0.000 0.277 219 S C 0.025 174.561 174.600 -0.107 0.000 1.297 219 S CA -0.581 57.510 58.200 -0.181 0.000 1.052 219 S CB 0.677 63.749 63.200 -0.213 0.000 0.917 219 S HN 0.575 nan 8.310 nan 0.000 0.492 220 L N 2.960 124.132 121.223 -0.084 0.000 3.141 220 L HA 0.400 4.756 4.340 0.027 0.000 0.267 220 L C 1.515 178.360 176.870 -0.041 0.000 1.281 220 L CA -0.168 54.642 54.840 -0.049 0.000 1.037 220 L CB -1.061 40.981 42.059 -0.029 0.000 1.407 220 L HN 1.177 nan 8.230 nan 0.000 0.566 221 G N 1.515 110.284 108.800 -0.052 0.000 2.596 221 G HA2 -0.444 3.532 3.960 0.027 0.000 0.304 221 G HA3 -0.444 3.532 3.960 0.027 0.000 0.304 221 G C 0.952 175.838 174.900 -0.024 0.000 1.189 221 G CA 0.575 45.653 45.100 -0.037 0.000 0.986 221 G HN 0.357 nan 8.290 nan 0.000 0.548 222 A N -0.689 122.125 122.820 -0.010 0.000 2.014 222 A HA 0.199 4.535 4.320 0.027 0.000 0.218 222 A C 2.098 179.686 177.584 0.007 0.000 1.163 222 A CA 2.601 54.639 52.037 0.002 0.000 0.652 222 A CB -0.333 18.670 19.000 0.005 0.000 0.808 222 A HN 0.835 nan 8.150 nan 0.000 0.449 223 K N -0.751 119.650 120.400 0.002 0.000 2.439 223 K HA 0.205 4.542 4.320 0.027 0.000 0.197 223 K C 1.030 177.639 176.600 0.015 0.000 1.041 223 K CA 1.014 57.306 56.287 0.009 0.000 0.970 223 K CB -0.365 32.138 32.500 0.005 0.000 0.773 223 K HN 0.744 nan 8.250 nan 0.000 0.479 224 G N -1.632 107.172 108.800 0.007 0.000 2.545 224 G HA2 -0.142 3.835 3.960 0.027 0.000 0.211 224 G HA3 -0.142 3.835 3.960 0.027 0.000 0.211 224 G C -0.862 174.027 174.900 -0.018 0.000 1.167 224 G CA -0.262 44.848 45.100 0.017 0.000 1.151 224 G HN 0.208 nan 8.290 nan 0.000 0.581 225 S N -0.818 114.889 115.700 0.012 0.000 2.607 225 S HA 0.764 5.250 4.470 0.027 0.000 0.273 225 S C -0.808 173.821 174.600 0.049 0.000 1.148 225 S CA -0.478 57.717 58.200 -0.010 0.000 0.833 225 S CB 1.892 65.076 63.200 -0.027 0.000 1.130 225 S HN 0.811 nan 8.310 nan 0.000 0.470 226 I N 1.330 121.924 120.570 0.040 0.000 2.436 226 I HA 0.460 4.646 4.170 0.027 0.000 0.289 226 I C -0.644 175.542 176.117 0.116 0.000 1.010 226 I CA -0.524 60.826 61.300 0.084 0.000 1.098 226 I CB 1.545 39.573 38.000 0.047 0.000 1.266 226 I HN 0.603 nan 8.210 nan 0.000 0.434 227 C N 6.102 125.532 119.300 0.216 0.000 2.379 227 C HA 0.878 5.354 4.460 0.027 0.000 0.323 227 C C 0.249 175.413 174.990 0.289 0.000 1.262 227 C CA -0.193 58.995 59.018 0.283 0.000 1.581 227 C CB 0.420 28.406 27.740 0.410 0.000 2.221 227 C HN 0.855 nan 8.230 nan 0.000 0.497 228 A N 4.452 127.406 122.820 0.222 0.000 2.288 228 A HA 0.735 5.072 4.320 0.027 0.000 0.320 228 A C -0.972 176.763 177.584 0.251 0.000 1.217 228 A CA -0.125 52.009 52.037 0.162 0.000 0.840 228 A CB 0.387 19.427 19.000 0.068 0.000 1.179 228 A HN 1.156 nan 8.150 nan 0.000 0.504 229 H N 1.984 121.121 119.070 0.112 0.000 3.042 229 H HA 0.385 4.957 4.556 0.027 0.000 0.345 229 H C 0.003 175.346 175.328 0.026 0.000 1.052 229 H CA 0.109 56.188 56.048 0.053 0.000 1.311 229 H CB 0.795 30.641 29.762 0.141 0.000 1.810 229 H HN 0.770 nan 8.280 nan 0.000 0.505 230 N N 3.408 121.758 118.700 -0.584 0.000 2.735 230 N HA -0.175 4.582 4.740 0.027 0.000 0.248 230 N C 0.957 176.352 175.510 -0.191 0.000 1.083 230 N CA 2.276 55.063 53.050 -0.438 0.000 0.703 230 N CB -1.217 36.961 38.487 -0.515 0.000 1.005 230 N HN 1.424 nan 8.380 nan 0.000 0.550 231 G N -1.816 106.899 108.800 -0.142 0.000 2.184 231 G HA2 -0.363 3.613 3.960 0.027 0.000 0.264 231 G HA3 -0.363 3.613 3.960 0.027 0.000 0.264 231 G C 0.155 174.989 174.900 -0.110 0.000 0.975 231 G CA 0.970 46.010 45.100 -0.100 0.000 0.642 231 G HN 0.638 nan 8.290 nan 0.000 0.536 232 K N -0.907 119.409 120.400 -0.139 0.000 2.166 232 K HA 0.843 5.179 4.320 0.027 0.000 0.245 232 K C -0.591 175.800 176.600 -0.349 0.000 0.967 232 K CA -0.878 55.249 56.287 -0.266 0.000 0.863 232 K CB 1.886 34.181 32.500 -0.342 0.000 1.107 232 K HN 0.112 nan 8.250 nan 0.000 0.436 233 L N 2.599 123.548 121.223 -0.457 0.000 2.381 233 L HA 0.449 4.805 4.340 0.027 0.000 0.274 233 L C -1.852 174.775 176.870 -0.405 0.000 0.988 233 L CA -0.359 54.295 54.840 -0.310 0.000 0.824 233 L CB 0.946 42.924 42.059 -0.134 0.000 1.263 233 L HN 0.519 nan 8.230 nan 0.000 0.410 234 Y N 2.845 123.195 120.300 0.083 0.000 2.341 234 Y HA 0.498 5.064 4.550 0.027 0.000 0.338 234 Y C -0.015 175.932 175.900 0.078 0.000 0.965 234 Y CA -0.568 57.584 58.100 0.086 0.000 1.108 234 Y CB 1.593 40.123 38.460 0.115 0.000 1.180 234 Y HN 0.508 nan 8.280 nan 0.000 0.458 235 Q N 2.932 122.857 119.800 0.209 0.000 2.274 235 Q HA 0.578 4.934 4.340 0.027 0.000 0.256 235 Q C -1.606 174.486 176.000 0.153 0.000 0.927 235 Q CA -0.602 55.287 55.803 0.142 0.000 0.939 235 Q CB 1.020 29.813 28.738 0.091 0.000 1.201 235 Q HN 0.623 nan 8.270 nan 0.000 0.426 236 V N 6.693 126.689 119.914 0.138 0.000 2.357 236 V HA 0.405 4.541 4.120 0.027 0.000 0.284 236 V C -0.208 175.946 176.094 0.099 0.000 1.018 236 V CA -0.566 61.813 62.300 0.132 0.000 0.841 236 V CB 1.182 33.109 31.823 0.173 0.000 0.991 236 V HN 0.710 nan 8.190 nan 0.000 0.437 237 I N 7.765 128.386 120.570 0.085 0.000 2.355 237 I HA 0.410 4.596 4.170 0.027 0.000 0.288 237 I C -2.219 173.938 176.117 0.068 0.000 0.999 237 I CA -1.967 59.373 61.300 0.067 0.000 1.163 237 I CB 2.146 40.179 38.000 0.055 0.000 1.316 237 I HN 0.408 nan 8.210 nan 0.000 0.454 238 P HA 0.273 nan 4.420 nan 0.000 0.276 238 P C -2.581 174.750 177.300 0.052 0.000 1.244 238 P CA -1.560 61.581 63.100 0.068 0.000 0.801 238 P CB -0.177 31.567 31.700 0.072 0.000 1.006 239 P HA 0.138 nan 4.420 nan 0.000 0.274 239 P C -0.238 177.084 177.300 0.038 0.000 1.231 239 P CA -0.065 63.059 63.100 0.040 0.000 0.790 239 P CB 0.486 32.210 31.700 0.039 0.000 0.951 240 K N 1.150 121.569 120.400 0.032 0.000 2.350 240 K HA 0.284 4.620 4.320 0.027 0.000 0.279 240 K C 0.264 176.882 176.600 0.030 0.000 1.027 240 K CA -0.150 56.155 56.287 0.029 0.000 0.969 240 K CB 0.597 33.111 32.500 0.024 0.000 0.954 240 K HN 0.395 nan 8.250 nan 0.000 0.474 241 V N -0.605 119.328 119.914 0.030 0.000 3.040 241 V HA 0.287 4.423 4.120 0.027 0.000 0.312 241 V C -0.241 175.870 176.094 0.028 0.000 1.115 241 V CA -1.215 61.103 62.300 0.031 0.000 0.998 241 V CB 1.986 33.831 31.823 0.038 0.000 1.042 241 V HN 0.709 nan 8.190 nan 0.000 0.433 242 Q N 2.006 121.822 119.800 0.027 0.000 2.301 242 Q HA 0.162 4.518 4.340 0.027 0.000 0.262 242 Q C -0.258 175.759 176.000 0.027 0.000 1.168 242 Q CA 0.412 56.229 55.803 0.024 0.000 0.908 242 Q CB 0.260 29.012 28.738 0.023 0.000 1.348 242 Q HN 0.895 nan 8.270 nan 0.000 0.441 243 E N 3.451 123.667 120.200 0.025 0.000 2.313 243 E HA 0.089 4.455 4.350 0.027 0.000 0.276 243 E C 0.126 176.741 176.600 0.025 0.000 1.031 243 E CA -0.251 56.164 56.400 0.026 0.000 0.857 243 E CB 1.289 31.003 29.700 0.023 0.000 1.040 243 E HN 0.480 nan 8.360 nan 0.000 0.408 244 R N 1.825 122.342 120.500 0.028 0.000 2.194 244 R HA 0.132 4.489 4.340 0.027 0.000 0.194 244 R C -0.448 175.865 176.300 0.022 0.000 0.985 244 R CA 0.440 56.556 56.100 0.027 0.000 1.104 244 R CB 0.618 30.939 30.300 0.035 0.000 1.092 244 R HN 0.449 nan 8.270 nan 0.000 0.555 245 N N 0.303 119.016 118.700 0.022 0.000 3.063 245 N HA 0.004 4.760 4.740 0.027 0.000 0.242 245 N C -1.436 174.084 175.510 0.015 0.000 1.146 245 N CA -0.128 52.930 53.050 0.013 0.000 0.974 245 N CB 1.073 39.564 38.487 0.007 0.000 1.584 245 N HN 0.108 nan 8.380 nan 0.000 0.636 246 D N 0.399 120.806 120.400 0.012 0.000 2.355 246 D HA 0.032 4.689 4.640 0.027 0.000 0.218 246 D C -0.137 176.168 176.300 0.009 0.000 1.004 246 D CA 0.367 54.375 54.000 0.014 0.000 0.880 246 D CB -0.274 40.533 40.800 0.012 0.000 0.911 246 D HN 0.363 nan 8.370 nan 0.000 0.528 247 T N 0.518 115.074 114.554 0.003 0.000 2.831 247 T HA 0.385 4.751 4.350 0.027 0.000 0.291 247 T C 1.490 176.183 174.700 -0.011 0.000 0.981 247 T CA 0.891 62.991 62.100 -0.001 0.000 1.174 247 T CB 0.510 69.375 68.868 -0.005 0.000 0.929 247 T HN 0.503 nan 8.240 nan 0.000 0.532 248 G N 2.526 111.323 108.800 -0.005 0.000 2.179 248 G HA2 -0.258 3.719 3.960 0.027 0.000 0.260 248 G HA3 -0.258 3.719 3.960 0.027 0.000 0.260 248 G C 1.103 175.993 174.900 -0.017 0.000 0.977 248 G CA 0.229 45.307 45.100 -0.036 0.000 0.641 248 G HN 1.014 nan 8.290 nan 0.000 0.533 249 A N 0.264 123.092 122.820 0.013 0.000 2.015 249 A HA 0.387 4.723 4.320 0.027 0.000 0.219 249 A C 2.711 180.340 177.584 0.076 0.000 1.163 249 A CA 2.070 54.130 52.037 0.039 0.000 0.646 249 A CB -0.811 18.215 19.000 0.042 0.000 0.806 249 A HN 1.569 nan 8.150 nan 0.000 0.448 250 G N 0.189 109.027 108.800 0.063 0.000 2.418 250 G HA2 -0.244 3.732 3.960 0.027 0.000 0.217 250 G HA3 -0.244 3.732 3.960 0.027 0.000 0.217 250 G C 1.066 176.055 174.900 0.148 0.000 1.158 250 G CA 1.213 46.363 45.100 0.082 0.000 0.771 250 G HN 0.473 nan 8.290 nan 0.000 0.545 251 D N 0.299 120.774 120.400 0.126 0.000 2.144 251 D HA -0.083 4.573 4.640 0.027 0.000 0.199 251 D C 2.736 179.115 176.300 0.133 0.000 0.984 251 D CA 0.629 54.724 54.000 0.159 0.000 0.834 251 D CB -0.497 40.423 40.800 0.201 0.000 0.955 251 D HN 0.223 nan 8.370 nan 0.000 0.465 252 V N 0.820 120.779 119.914 0.074 0.000 2.343 252 V HA -0.228 3.908 4.120 0.027 0.000 0.247 252 V C 2.152 178.233 176.094 -0.022 0.000 1.051 252 V CA 1.242 63.527 62.300 -0.025 0.000 1.036 252 V CB -0.614 31.139 31.823 -0.117 0.000 0.654 252 V HN 0.088 nan 8.190 nan 0.000 0.451 253 F N 0.609 120.531 119.950 -0.047 0.000 2.091 253 F HA -0.238 4.305 4.527 0.026 0.000 0.299 253 F C 2.247 178.067 175.800 0.033 0.000 1.103 253 F CA 2.106 60.103 58.000 -0.006 0.000 1.228 253 F CB -0.196 38.819 39.000 0.025 0.000 0.984 253 F HN -0.040 nan 8.300 nan 0.000 0.477 254 V N 0.314 120.425 119.914 0.328 0.000 2.261 254 V HA -0.271 3.865 4.120 0.027 0.000 0.246 254 V C 2.766 178.873 176.094 0.023 0.000 1.047 254 V CA 2.003 64.440 62.300 0.229 0.000 1.015 254 V CB -1.698 30.292 31.823 0.279 0.000 0.642 254 V HN 0.558 nan 8.190 nan 0.000 0.446 255 G N -0.402 108.406 108.800 0.013 0.000 2.476 255 G HA2 -0.252 3.724 3.960 0.027 0.000 0.218 255 G HA3 -0.252 3.724 3.960 0.027 0.000 0.218 255 G C 1.729 176.505 174.900 -0.207 0.000 1.164 255 G CA 1.209 46.280 45.100 -0.048 0.000 0.768 255 G HN 0.635 nan 8.290 nan 0.000 0.560 256 A N -0.036 122.626 122.820 -0.262 0.000 1.929 256 A HA 0.200 4.536 4.320 0.027 0.000 0.216 256 A C 2.150 179.422 177.584 -0.519 0.000 1.176 256 A CA 1.335 53.093 52.037 -0.466 0.000 0.628 256 A CB -0.449 18.348 19.000 -0.338 0.000 0.816 256 A HN 0.382 nan 8.150 nan 0.000 0.444 257 F N 0.783 120.381 119.950 -0.586 0.000 2.102 257 F HA -0.169 4.373 4.527 0.026 0.000 0.298 257 F C 1.970 177.435 175.800 -0.559 0.000 1.105 257 F CA 1.611 59.269 58.000 -0.569 0.000 1.239 257 F CB -0.014 38.687 39.000 -0.498 0.000 0.991 257 F HN 0.125 nan 8.300 nan 0.000 0.474 258 I N 0.789 121.152 120.570 -0.344 0.000 2.226 258 I HA -0.272 3.914 4.170 0.027 0.000 0.245 258 I C 2.761 178.565 176.117 -0.523 0.000 1.100 258 I CA 1.414 62.439 61.300 -0.458 0.000 1.374 258 I CB -2.132 35.678 38.000 -0.317 0.000 1.057 258 I HN 0.262 nan 8.210 nan 0.000 0.413 259 A N 1.146 123.642 122.820 -0.540 0.000 1.865 259 A HA -0.169 4.167 4.320 0.027 0.000 0.217 259 A C 2.545 179.768 177.584 -0.603 0.000 1.191 259 A CA 2.148 53.804 52.037 -0.635 0.000 0.623 259 A CB -1.453 16.885 19.000 -1.103 0.000 0.826 259 A HN 0.421 nan 8.150 nan 0.000 0.444 260 G N -0.285 108.126 108.800 -0.649 0.000 2.469 260 G HA2 -0.221 3.755 3.960 0.027 0.000 0.219 260 G HA3 -0.221 3.755 3.960 0.027 0.000 0.219 260 G C 1.550 176.134 174.900 -0.526 0.000 1.150 260 G CA 1.134 45.904 45.100 -0.550 0.000 0.763 260 G HN 0.438 nan 8.290 nan 0.000 0.561 261 L N 0.455 121.282 121.223 -0.660 0.000 2.056 261 L HA -0.046 4.310 4.340 0.027 0.000 0.207 261 L C 3.400 179.993 176.870 -0.461 0.000 1.078 261 L CA 1.087 55.553 54.840 -0.623 0.000 0.749 261 L CB -0.522 41.026 42.059 -0.853 0.000 0.901 261 L HN 0.339 nan 8.230 nan 0.000 0.433 262 A N -0.404 122.151 122.820 -0.441 0.000 1.969 262 A HA -0.144 4.192 4.320 0.027 0.000 0.218 262 A C 2.103 179.541 177.584 -0.243 0.000 1.169 262 A CA 1.266 53.109 52.037 -0.323 0.000 0.635 262 A CB -0.387 18.433 19.000 -0.300 0.000 0.810 262 A HN 0.385 nan 8.150 nan 0.000 0.445 263 M N -0.123 119.323 119.600 -0.256 0.000 2.633 263 M HA 0.066 4.562 4.480 0.027 0.000 0.226 263 M C -0.157 176.044 176.300 -0.164 0.000 1.137 263 M CA -0.021 55.168 55.300 -0.184 0.000 1.020 263 M CB -0.176 32.320 32.600 -0.173 0.000 1.675 263 M HN 0.394 nan 8.290 nan 0.000 0.500 264 N N 1.026 119.613 118.700 -0.189 0.000 2.708 264 N HA -0.167 4.590 4.740 0.027 0.000 0.249 264 N C -0.574 174.854 175.510 -0.138 0.000 1.097 264 N CA 0.955 53.916 53.050 -0.148 0.000 0.710 264 N CB -1.160 37.269 38.487 -0.097 0.000 1.032 264 N HN 0.481 nan 8.380 nan 0.000 0.551 265 M N 0.625 120.113 119.600 -0.186 0.000 2.233 265 M HA 0.182 4.678 4.480 0.027 0.000 0.350 265 M C -1.724 174.482 176.300 -0.156 0.000 1.176 265 M CA -1.071 54.129 55.300 -0.166 0.000 1.150 265 M CB 0.277 32.754 32.600 -0.204 0.000 1.530 265 M HN -0.169 nan 8.290 nan 0.000 0.459 266 P HA -0.062 nan 4.420 nan 0.000 0.267 266 P C 0.574 177.795 177.300 -0.133 0.000 1.201 266 P CA -0.103 62.950 63.100 -0.079 0.000 0.775 266 P CB 0.400 32.068 31.700 -0.053 0.000 0.854 267 I N 2.661 123.167 120.570 -0.107 0.000 2.194 267 I HA -0.283 3.903 4.170 0.027 0.000 0.246 267 I C 1.950 177.929 176.117 -0.230 0.000 1.093 267 I CA 2.598 63.800 61.300 -0.163 0.000 1.355 267 I CB -1.088 36.873 38.000 -0.066 0.000 1.046 267 I HN 0.507 nan 8.210 nan 0.000 0.413 268 T N -2.252 112.138 114.554 -0.273 0.000 2.746 268 T HA -0.136 4.230 4.350 0.027 0.000 0.267 268 T C 1.827 176.428 174.700 -0.165 0.000 1.039 268 T CA 1.254 63.182 62.100 -0.286 0.000 1.142 268 T CB -0.519 68.198 68.868 -0.251 0.000 0.866 268 T HN 0.334 nan 8.240 nan 0.000 0.444 269 E N 1.087 121.201 120.200 -0.143 0.000 2.072 269 E HA -0.056 4.311 4.350 0.027 0.000 0.191 269 E C 2.527 179.029 176.600 -0.164 0.000 0.985 269 E CA 1.362 57.688 56.400 -0.122 0.000 0.801 269 E CB -0.963 28.674 29.700 -0.104 0.000 0.750 269 E HN 0.561 nan 8.360 nan 0.000 0.452 270 T N 1.982 116.393 114.554 -0.238 0.000 2.684 270 T HA -0.122 4.244 4.350 0.027 0.000 0.267 270 T C 2.115 176.649 174.700 -0.276 0.000 1.036 270 T CA 0.956 62.837 62.100 -0.365 0.000 1.148 270 T CB -0.254 68.260 68.868 -0.589 0.000 0.863 270 T HN 0.087 nan 8.240 nan 0.000 0.436 271 L N 0.280 121.427 121.223 -0.127 0.000 2.083 271 L HA -0.102 4.254 4.340 0.027 0.000 0.209 271 L C 2.651 179.520 176.870 -0.001 0.000 1.083 271 L CA 1.391 56.257 54.840 0.042 0.000 0.752 271 L CB -0.416 41.712 42.059 0.116 0.000 0.899 271 L HN 0.213 nan 8.230 nan 0.000 0.433 272 K N -0.473 119.903 120.400 -0.040 0.000 2.057 272 K HA -0.122 4.215 4.320 0.027 0.000 0.206 272 K C 2.067 178.641 176.600 -0.042 0.000 1.050 272 K CA 1.149 57.425 56.287 -0.019 0.000 0.935 272 K CB -0.243 32.244 32.500 -0.022 0.000 0.715 272 K HN 0.072 nan 8.250 nan 0.000 0.439 273 V N 1.529 121.389 119.914 -0.090 0.000 2.287 273 V HA -0.292 3.844 4.120 0.027 0.000 0.248 273 V C 2.376 178.379 176.094 -0.151 0.000 1.053 273 V CA 2.173 64.422 62.300 -0.085 0.000 1.027 273 V CB -0.716 31.034 31.823 -0.121 0.000 0.646 273 V HN 0.382 nan 8.190 nan 0.000 0.447 274 A N -0.363 122.269 122.820 -0.312 0.000 1.902 274 A HA -0.213 4.124 4.320 0.027 0.000 0.217 274 A C 2.388 179.730 177.584 -0.403 0.000 1.181 274 A CA 2.473 54.142 52.037 -0.613 0.000 0.623 274 A CB -0.962 17.294 19.000 -1.240 0.000 0.818 274 A HN 0.519 nan 8.150 nan 0.000 0.443 275 T N -0.291 114.203 114.554 -0.100 0.000 2.821 275 T HA -0.001 4.365 4.350 0.027 0.000 0.267 275 T C 1.956 176.709 174.700 0.089 0.000 1.046 275 T CA 1.269 63.477 62.100 0.180 0.000 1.139 275 T CB -0.561 68.439 68.868 0.221 0.000 0.871 275 T HN 0.569 nan 8.240 nan 0.000 0.454 276 G N 0.493 109.311 108.800 0.029 0.000 2.421 276 G HA2 -0.227 3.749 3.960 0.027 0.000 0.216 276 G HA3 -0.227 3.749 3.960 0.027 0.000 0.216 276 G C 1.876 176.794 174.900 0.030 0.000 1.171 276 G CA 1.049 46.171 45.100 0.037 0.000 0.775 276 G HN 0.542 nan 8.290 nan 0.000 0.543 277 C N 0.129 119.406 119.300 -0.039 0.000 2.446 277 C HA 0.031 4.507 4.460 0.027 0.000 0.277 277 C C 3.336 178.237 174.990 -0.148 0.000 1.275 277 C CA 1.188 60.100 59.018 -0.177 0.000 1.727 277 C CB -0.765 26.698 27.740 -0.461 0.000 2.010 277 C HN 0.471 nan 8.230 nan 0.000 0.486 278 S N 0.665 116.339 115.700 -0.044 0.000 2.368 278 S HA -0.121 4.365 4.470 0.027 0.000 0.225 278 S C 2.068 176.713 174.600 0.074 0.000 1.030 278 S CA 1.597 59.834 58.200 0.061 0.000 0.999 278 S CB -0.335 63.011 63.200 0.243 0.000 0.844 278 S HN 0.604 nan 8.310 nan 0.000 0.459 279 A N 0.523 123.392 122.820 0.081 0.000 1.902 279 A HA -0.068 4.269 4.320 0.027 0.000 0.217 279 A C 2.408 180.038 177.584 0.077 0.000 1.181 279 A CA 2.173 54.255 52.037 0.075 0.000 0.623 279 A CB -1.386 17.657 19.000 0.071 0.000 0.818 279 A HN 0.621 nan 8.150 nan 0.000 0.443 280 S N -0.334 115.422 115.700 0.094 0.000 2.382 280 S HA -0.053 4.433 4.470 0.027 0.000 0.228 280 S C 2.121 176.807 174.600 0.144 0.000 1.027 280 S CA 1.606 59.885 58.200 0.131 0.000 0.991 280 S CB -0.458 62.866 63.200 0.207 0.000 0.823 280 S HN 0.832 nan 8.310 nan 0.000 0.469 281 A N 0.703 123.608 122.820 0.142 0.000 1.930 281 A HA 0.048 4.384 4.320 0.027 0.000 0.217 281 A C 2.274 179.908 177.584 0.084 0.000 1.175 281 A CA 1.548 53.666 52.037 0.135 0.000 0.627 281 A CB -0.891 18.167 19.000 0.097 0.000 0.815 281 A HN 0.470 nan 8.150 nan 0.000 0.443 282 V N -0.008 119.946 119.914 0.068 0.000 2.594 282 V HA -0.286 3.850 4.120 0.027 0.000 0.253 282 V C 2.411 178.534 176.094 0.049 0.000 1.069 282 V CA 2.081 64.411 62.300 0.050 0.000 1.082 282 V CB -0.818 31.032 31.823 0.045 0.000 0.680 282 V HN 0.596 nan 8.190 nan 0.000 0.469 283 M N -1.012 118.623 119.600 0.058 0.000 2.562 283 M HA 0.027 4.523 4.480 0.027 0.000 0.257 283 M C 0.470 176.801 176.300 0.052 0.000 1.099 283 M CA 0.751 56.082 55.300 0.051 0.000 1.099 283 M CB 0.013 32.644 32.600 0.052 0.000 1.427 283 M HN 0.300 nan 8.290 nan 0.000 0.489 284 Q N 1.059 120.895 119.800 0.061 0.000 2.235 284 Q HA 0.098 4.454 4.340 0.027 0.000 0.250 284 Q C 0.778 176.810 176.000 0.053 0.000 0.909 284 Q CA -0.060 55.779 55.803 0.060 0.000 0.910 284 Q CB 0.992 29.773 28.738 0.070 0.000 1.223 284 Q HN 0.469 nan 8.270 nan 0.000 0.432 285 Q N 0.318 120.155 119.800 0.062 0.000 2.230 285 Q HA -0.113 4.243 4.340 0.027 0.000 0.202 285 Q C 0.022 176.044 176.000 0.036 0.000 0.963 285 Q CA 1.186 57.024 55.803 0.058 0.000 0.866 285 Q CB -0.001 28.795 28.738 0.097 0.000 0.931 285 Q HN 0.621 nan 8.270 nan 0.000 0.452 286 D N 1.279 121.710 120.400 0.051 0.000 2.348 286 D HA -0.001 4.655 4.640 0.027 0.000 0.272 286 D C 0.878 177.177 176.300 -0.002 0.000 1.237 286 D CA 0.212 54.227 54.000 0.025 0.000 1.042 286 D CB 0.130 40.969 40.800 0.065 0.000 1.117 286 D HN 0.090 nan 8.370 nan 0.000 0.548 287 S N -1.671 114.017 115.700 -0.020 0.000 2.475 287 S HA 0.006 4.492 4.470 0.027 0.000 0.224 287 S C 1.617 176.122 174.600 -0.158 0.000 1.042 287 S CA 0.541 58.702 58.200 -0.065 0.000 0.935 287 S CB -0.393 62.782 63.200 -0.040 0.000 0.801 287 S HN 0.595 nan 8.310 nan 0.000 0.509 288 S N 1.149 116.762 115.700 -0.144 0.000 2.559 288 S HA 0.275 4.761 4.470 0.027 0.000 0.226 288 S C 0.751 175.371 174.600 0.034 0.000 1.030 288 S CA 0.004 58.071 58.200 -0.220 0.000 0.956 288 S CB -0.166 62.873 63.200 -0.268 0.000 0.900 288 S HN 0.537 nan 8.310 nan 0.000 0.510 289 S N 1.563 117.311 115.700 0.079 0.000 2.652 289 S HA 0.786 5.272 4.470 0.027 0.000 0.270 289 S C -0.481 174.273 174.600 0.256 0.000 1.243 289 S CA -0.727 57.554 58.200 0.135 0.000 0.999 289 S CB 0.632 63.866 63.200 0.056 0.000 0.973 289 S HN 0.835 nan 8.310 nan 0.000 0.544 290 F N -1.240 118.714 119.950 0.007 0.000 2.713 290 F HA 0.647 5.189 4.527 0.026 0.000 0.311 290 F C -1.576 174.214 175.800 -0.017 0.000 1.141 290 F CA -1.241 56.761 58.000 0.003 0.000 0.939 290 F CB 0.878 39.887 39.000 0.016 0.000 1.325 290 F HN 0.514 nan 8.300 nan 0.000 0.453 291 D N 2.407 122.797 120.400 -0.018 0.000 2.412 291 D HA 0.208 4.865 4.640 0.027 0.000 0.224 291 D C 0.581 176.831 176.300 -0.083 0.000 1.093 291 D CA -0.225 53.702 54.000 -0.122 0.000 0.850 291 D CB 1.576 42.364 40.800 -0.019 0.000 1.046 291 D HN 0.725 nan 8.370 nan 0.000 0.507 292 L N 4.333 125.389 121.223 -0.279 0.000 2.083 292 L HA -0.068 4.288 4.340 0.027 0.000 0.209 292 L C 1.966 178.793 176.870 -0.070 0.000 1.083 292 L CA 1.754 56.485 54.840 -0.183 0.000 0.752 292 L CB -0.265 41.590 42.059 -0.340 0.000 0.899 292 L HN 0.575 nan 8.230 nan 0.000 0.433 293 E N -0.896 119.257 120.200 -0.078 0.000 2.072 293 E HA -0.191 4.175 4.350 0.027 0.000 0.190 293 E C 2.095 178.691 176.600 -0.007 0.000 0.982 293 E CA 0.939 57.313 56.400 -0.044 0.000 0.803 293 E CB -0.086 29.584 29.700 -0.050 0.000 0.755 293 E HN 0.570 nan 8.360 nan 0.000 0.453 294 A N 1.277 124.101 122.820 0.006 0.000 1.933 294 A HA -0.095 4.241 4.320 0.027 0.000 0.218 294 A C 2.363 179.980 177.584 0.056 0.000 1.175 294 A CA 1.722 53.777 52.037 0.030 0.000 0.628 294 A CB -0.643 18.379 19.000 0.037 0.000 0.814 294 A HN 0.388 nan 8.150 nan 0.000 0.444 295 A N -0.412 122.464 122.820 0.094 0.000 1.933 295 A HA 0.118 4.454 4.320 0.027 0.000 0.218 295 A C 2.396 180.024 177.584 0.075 0.000 1.175 295 A CA 1.879 53.988 52.037 0.120 0.000 0.628 295 A CB -1.359 17.782 19.000 0.234 0.000 0.814 295 A HN 0.727 nan 8.150 nan 0.000 0.444 296 G N -0.378 108.452 108.800 0.050 0.000 2.440 296 G HA2 -0.254 3.722 3.960 0.027 0.000 0.218 296 G HA3 -0.254 3.722 3.960 0.027 0.000 0.218 296 G C 1.691 176.607 174.900 0.026 0.000 1.154 296 G CA 1.342 46.461 45.100 0.031 0.000 0.767 296 G HN 0.543 nan 8.290 nan 0.000 0.552 297 K N -0.208 120.207 120.400 0.024 0.000 2.031 297 K HA 0.174 4.510 4.320 0.027 0.000 0.205 297 K C 2.490 179.106 176.600 0.027 0.000 1.049 297 K CA 0.552 56.852 56.287 0.021 0.000 0.939 297 K CB -0.286 32.225 32.500 0.018 0.000 0.717 297 K HN 0.263 nan 8.250 nan 0.000 0.438 298 L N 1.158 122.403 121.223 0.036 0.000 2.131 298 L HA -0.170 4.186 4.340 0.027 0.000 0.210 298 L C 2.461 179.354 176.870 0.038 0.000 1.092 298 L CA 1.153 56.018 54.840 0.041 0.000 0.759 298 L CB -0.470 41.619 42.059 0.051 0.000 0.903 298 L HN 0.188 nan 8.230 nan 0.000 0.435 299 K N 1.187 121.608 120.400 0.036 0.000 2.074 299 K HA -0.234 4.103 4.320 0.027 0.000 0.209 299 K C 1.265 177.878 176.600 0.021 0.000 1.048 299 K CA 2.243 58.546 56.287 0.027 0.000 0.926 299 K CB -0.181 32.334 32.500 0.024 0.000 0.713 299 K HN 0.383 nan 8.250 nan 0.000 0.444 300 N N 0.223 118.935 118.700 0.020 0.000 2.449 300 N HA -0.006 4.750 4.740 0.027 0.000 0.191 300 N C 0.442 175.964 175.510 0.020 0.000 1.161 300 N CA 0.171 53.230 53.050 0.016 0.000 0.863 300 N CB 0.513 39.008 38.487 0.013 0.000 0.980 300 N HN 0.327 nan 8.380 nan 0.000 0.458 301 Q N -0.348 119.467 119.800 0.026 0.000 2.189 301 Q HA 0.197 4.553 4.340 0.027 0.000 0.223 301 Q C -0.463 175.558 176.000 0.034 0.000 0.828 301 Q CA -0.071 55.748 55.803 0.028 0.000 0.967 301 Q CB 1.401 30.156 28.738 0.029 0.000 1.139 301 Q HN 0.098 nan 8.270 nan 0.000 0.497 302 V N 2.393 122.329 119.914 0.036 0.000 2.530 302 V HA 0.136 4.272 4.120 0.027 0.000 0.282 302 V C 0.352 176.472 176.094 0.043 0.000 1.048 302 V CA -0.236 62.092 62.300 0.046 0.000 0.997 302 V CB 1.283 33.136 31.823 0.051 0.000 0.987 302 V HN 0.246 nan 8.190 nan 0.000 0.477 303 S N 5.955 121.685 115.700 0.050 0.000 2.509 303 S HA 0.770 5.256 4.470 0.027 0.000 0.297 303 S C -0.808 173.832 174.600 0.066 0.000 1.118 303 S CA -0.727 57.504 58.200 0.051 0.000 1.074 303 S CB 1.422 64.650 63.200 0.047 0.000 1.038 303 S HN 0.487 nan 8.310 nan 0.000 0.498 304 I N 2.833 123.445 120.570 0.069 0.000 2.418 304 I HA 0.432 4.619 4.170 0.027 0.000 0.287 304 I C -0.932 175.260 176.117 0.124 0.000 1.008 304 I CA -0.777 60.583 61.300 0.099 0.000 1.104 304 I CB 1.600 39.638 38.000 0.064 0.000 1.264 304 I HN 0.608 nan 8.210 nan 0.000 0.438 305 I N 5.843 126.501 120.570 0.147 0.000 2.406 305 I HA 0.255 4.441 4.170 0.027 0.000 0.290 305 I C -0.013 176.205 176.117 0.168 0.000 0.999 305 I CA -0.550 60.828 61.300 0.131 0.000 1.124 305 I CB 1.787 39.838 38.000 0.085 0.000 1.289 305 I HN 0.556 nan 8.210 nan 0.000 0.441 306 Q N 6.527 126.419 119.800 0.154 0.000 2.293 306 Q HA 0.373 4.729 4.340 0.027 0.000 0.263 306 Q C -1.236 174.760 176.000 -0.006 0.000 1.002 306 Q CA -0.395 55.441 55.803 0.056 0.000 0.910 306 Q CB 0.803 29.571 28.738 0.049 0.000 1.185 306 Q HN 0.563 nan 8.270 nan 0.000 0.401 307 L N 4.285 125.476 121.223 -0.052 0.000 2.276 307 L HA 0.308 4.664 4.340 0.027 0.000 0.286 307 L C 0.083 176.918 176.870 -0.058 0.000 1.061 307 L CA -0.663 54.155 54.840 -0.037 0.000 0.807 307 L CB 0.897 42.939 42.059 -0.029 0.000 1.177 307 L HN 0.520 nan 8.230 nan 0.000 0.429 308 E N 4.007 124.186 120.200 -0.035 0.000 2.301 308 E HA 0.430 4.796 4.350 0.027 0.000 0.275 308 E C -0.200 176.380 176.600 -0.033 0.000 1.030 308 E CA -0.289 56.089 56.400 -0.036 0.000 0.852 308 E CB 1.359 31.046 29.700 -0.021 0.000 1.060 308 E HN 0.543 nan 8.360 nan 0.000 0.401 309 E N 0.000 120.178 120.200 -0.037 0.000 2.725 309 E HA 0.000 4.366 4.350 0.027 0.000 0.291 309 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 309 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440