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 1o60_1_B DATA FIRST_RESID 2 DATA SEQUENCE QNKIVKIGNI DVANDKPFVL FGGXNVLESR DXAXQVCEAY VKVTEKLGVP DATA SEQUENCE YVFKASFDKA NRSSIHSYRG PGXEEGLKIF QELKDTFGVK IITDVHEIYQ DATA SEQUENCE CQPVADVVDI IQLPAFLARQ TDLVEAXAKT GAVINVKKPQ FLSPSQXGNI DATA SEQUENCE VEKIEECGND KIILCDRGTN FGYDNLIVDX LGFSVXKKAS KGSPVIFDVT DATA SEQUENCE HSLQXXXXXX XXXXXXRAQV TELARSGLAV GIAGLFLEAH PNPNQAKCDG DATA SEQUENCE PSALPLSALE GFVSQXKAID DLVKSFPELD T 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.012 176.000 0.020 0.000 1.003 2 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 3 N N 2.587 121.300 118.700 0.022 0.000 2.520 3 N HA 0.229 4.969 4.740 0.001 0.000 0.273 3 N C -0.658 174.867 175.510 0.025 0.000 1.155 3 N CA -0.260 52.806 53.050 0.026 0.000 0.967 3 N CB 1.017 39.522 38.487 0.030 0.000 1.092 3 N HN 0.511 nan 8.380 nan 0.000 0.457 4 K N 1.620 122.036 120.400 0.027 0.000 2.185 4 K HA 0.401 4.722 4.320 0.001 0.000 0.271 4 K C -0.006 176.611 176.600 0.030 0.000 1.013 4 K CA -0.153 56.149 56.287 0.025 0.000 0.943 4 K CB 1.068 33.582 32.500 0.023 0.000 0.998 4 K HN 0.408 nan 8.250 nan 0.000 0.468 5 I N 2.515 123.101 120.570 0.027 0.000 2.362 5 I HA 0.188 4.359 4.170 0.001 0.000 0.289 5 I C -0.729 175.406 176.117 0.030 0.000 0.994 5 I CA -1.003 60.315 61.300 0.030 0.000 1.158 5 I CB 1.709 39.722 38.000 0.023 0.000 1.315 5 I HN 0.180 nan 8.210 nan 0.000 0.451 6 V N 6.911 126.848 119.914 0.039 0.000 2.398 6 V HA 0.341 4.461 4.120 0.001 0.000 0.286 6 V C 0.045 176.162 176.094 0.040 0.000 1.026 6 V CA -0.797 61.527 62.300 0.040 0.000 0.868 6 V CB 1.648 33.501 31.823 0.050 0.000 0.982 6 V HN 0.619 nan 8.190 nan 0.000 0.443 7 K N 5.074 125.490 120.400 0.027 0.000 2.156 7 K HA 0.649 4.970 4.320 0.001 0.000 0.271 7 K C -0.887 175.723 176.600 0.017 0.000 0.995 7 K CA -0.421 55.877 56.287 0.018 0.000 0.890 7 K CB 1.768 34.273 32.500 0.009 0.000 1.073 7 K HN 0.544 nan 8.250 nan 0.000 0.454 8 I N 3.129 123.703 120.570 0.007 0.000 2.555 8 I HA 0.188 4.359 4.170 0.001 0.000 0.275 8 I C 0.837 176.941 176.117 -0.021 0.000 1.082 8 I CA -0.295 61.003 61.300 -0.004 0.000 1.167 8 I CB 0.772 38.767 38.000 -0.008 0.000 1.312 8 I HN 0.981 nan 8.210 nan 0.000 0.493 9 G N 5.365 114.156 108.800 -0.014 0.000 2.596 9 G HA2 -0.383 3.578 3.960 0.001 0.000 0.304 9 G HA3 -0.383 3.578 3.960 0.001 0.000 0.304 9 G C 0.749 175.640 174.900 -0.015 0.000 1.189 9 G CA 0.648 45.738 45.100 -0.016 0.000 0.986 9 G HN 0.770 nan 8.290 nan 0.000 0.548 10 N N 1.397 120.085 118.700 -0.020 0.000 2.314 10 N HA 0.169 4.910 4.740 0.001 0.000 0.200 10 N C 0.647 176.142 175.510 -0.026 0.000 1.135 10 N CA 0.356 53.395 53.050 -0.019 0.000 0.835 10 N CB 0.016 38.494 38.487 -0.016 0.000 0.989 10 N HN 0.671 nan 8.380 nan 0.000 0.478 11 I N 0.937 121.486 120.570 -0.034 0.000 2.353 11 I HA 0.158 4.328 4.170 0.001 0.000 0.293 11 I C -0.541 175.561 176.117 -0.024 0.000 0.992 11 I CA -0.658 60.614 61.300 -0.046 0.000 1.268 11 I CB 1.059 39.009 38.000 -0.083 0.000 1.387 11 I HN -0.197 nan 8.210 nan 0.000 0.478 12 D N 5.957 126.345 120.400 -0.018 0.000 2.233 12 D HA 0.368 5.009 4.640 0.001 0.000 0.240 12 D C -0.637 175.673 176.300 0.017 0.000 1.074 12 D CA -0.129 53.873 54.000 0.003 0.000 0.838 12 D CB 2.317 43.120 40.800 0.003 0.000 1.124 12 D HN 0.029 nan 8.370 nan 0.000 0.475 13 V N 1.364 121.306 119.914 0.046 0.000 2.384 13 V HA 0.860 4.981 4.120 0.001 0.000 0.287 13 V C 0.053 176.194 176.094 0.079 0.000 1.020 13 V CA -0.588 61.764 62.300 0.087 0.000 0.850 13 V CB 1.167 33.083 31.823 0.156 0.000 0.987 13 V HN 0.732 nan 8.190 nan 0.000 0.436 14 A N 3.539 126.408 122.820 0.080 0.000 2.605 14 A HA 0.530 4.851 4.320 0.001 0.000 0.294 14 A C 0.437 178.063 177.584 0.070 0.000 1.062 14 A CA -0.646 51.431 52.037 0.066 0.000 0.682 14 A CB 1.159 20.187 19.000 0.046 0.000 1.278 14 A HN 0.545 nan 8.150 nan 0.000 0.410 15 N N 1.018 119.754 118.700 0.060 0.000 2.272 15 N HA -0.152 4.589 4.740 0.001 0.000 0.185 15 N C 0.415 175.951 175.510 0.044 0.000 1.014 15 N CA 1.910 54.992 53.050 0.053 0.000 0.870 15 N CB 0.066 38.581 38.487 0.045 0.000 0.975 15 N HN 0.826 nan 8.380 nan 0.000 0.433 16 D N -0.719 119.706 120.400 0.041 0.000 2.424 16 D HA 0.105 4.746 4.640 0.001 0.000 0.220 16 D C 0.243 176.562 176.300 0.033 0.000 1.150 16 D CA -0.011 54.009 54.000 0.033 0.000 0.831 16 D CB 0.159 40.977 40.800 0.029 0.000 0.981 16 D HN -0.022 nan 8.370 nan 0.000 0.500 17 K N 0.549 120.974 120.400 0.042 0.000 2.211 17 K HA 0.456 4.777 4.320 0.001 0.000 0.237 17 K C -2.677 173.955 176.600 0.053 0.000 1.002 17 K CA -2.141 54.168 56.287 0.037 0.000 0.885 17 K CB 0.962 33.482 32.500 0.033 0.000 1.136 17 K HN -0.132 nan 8.250 nan 0.000 0.448 18 P HA -0.095 nan 4.420 nan 0.000 0.264 18 P C -0.467 176.879 177.300 0.076 0.000 1.183 18 P CA 0.120 63.254 63.100 0.055 0.000 0.763 18 P CB 0.029 31.726 31.700 -0.004 0.000 0.807 19 F N 3.543 123.501 119.950 0.014 0.000 2.553 19 F HA 0.289 4.817 4.527 0.001 0.000 0.356 19 F C -0.621 175.203 175.800 0.041 0.000 1.142 19 F CA -0.715 57.312 58.000 0.045 0.000 1.322 19 F CB -0.049 38.983 39.000 0.054 0.000 1.126 19 F HN 0.016 nan 8.300 nan 0.000 0.599 20 V N 5.723 125.579 119.914 -0.098 0.000 2.472 20 V HA 0.313 4.434 4.120 0.001 0.000 0.290 20 V C -0.414 175.550 176.094 -0.217 0.000 1.037 20 V CA -0.873 61.230 62.300 -0.329 0.000 0.908 20 V CB 1.342 32.990 31.823 -0.291 0.000 0.985 20 V HN 0.855 nan 8.190 nan 0.000 0.454 21 L N 5.752 126.784 121.223 -0.319 0.000 2.255 21 L HA 0.542 4.882 4.340 0.001 0.000 0.289 21 L C -0.823 175.959 176.870 -0.146 0.000 1.046 21 L CA 0.262 55.128 54.840 0.043 0.000 0.816 21 L CB 0.280 42.455 42.059 0.192 0.000 1.197 21 L HN 0.456 nan 8.230 nan 0.000 0.427 22 F N 4.703 124.658 119.950 0.008 0.000 2.351 22 F HA 0.640 5.167 4.527 0.001 0.000 0.362 22 F C 1.069 176.632 175.800 -0.394 0.000 1.131 22 F CA -0.382 57.481 58.000 -0.228 0.000 1.187 22 F CB 0.750 39.656 39.000 -0.156 0.000 1.434 22 F HN 0.576 nan 8.300 nan 0.000 0.553 23 G N 0.567 109.185 108.800 -0.302 0.000 2.591 23 G HA2 0.728 4.689 3.960 0.001 0.000 0.306 23 G HA3 0.728 4.689 3.960 0.001 0.000 0.306 23 G C -0.728 173.570 174.900 -1.003 0.000 1.334 23 G CA -0.784 44.015 45.100 -0.502 0.000 0.981 23 G HN 0.862 nan 8.290 nan 0.000 0.491 27 V N 2.229 122.234 119.914 0.151 0.000 3.078 27 V HA 0.520 4.641 4.120 0.001 0.000 0.311 27 V C -0.535 175.677 176.094 0.197 0.000 1.138 27 V CA -0.734 61.658 62.300 0.154 0.000 1.007 27 V CB 2.046 33.956 31.823 0.146 0.000 1.045 27 V HN 0.171 nan 8.190 nan 0.000 0.432 28 L N 4.669 125.999 121.223 0.180 0.000 2.400 28 L HA 0.222 4.563 4.340 0.001 0.000 0.262 28 L C 1.507 178.500 176.870 0.204 0.000 1.309 28 L CA 0.302 55.245 54.840 0.170 0.000 1.186 28 L CB -0.397 41.704 42.059 0.069 0.000 1.375 28 L HN 0.778 nan 8.230 nan 0.000 0.433 29 E N 0.831 121.164 120.200 0.221 0.000 2.085 29 E HA -0.148 4.203 4.350 0.001 0.000 0.194 29 E C 0.723 177.404 176.600 0.135 0.000 0.994 29 E CA 1.382 57.906 56.400 0.208 0.000 0.801 29 E CB 0.211 29.984 29.700 0.121 0.000 0.743 29 E HN 0.702 nan 8.360 nan 0.000 0.453 30 S N -1.985 113.771 115.700 0.094 0.000 2.588 30 S HA 0.317 4.788 4.470 0.001 0.000 0.269 30 S C 0.175 174.806 174.600 0.052 0.000 1.157 30 S CA -1.012 57.225 58.200 0.062 0.000 0.824 30 S CB 2.128 65.349 63.200 0.035 0.000 1.126 30 S HN 0.036 nan 8.310 nan 0.000 0.464 31 R N 0.513 121.035 120.500 0.036 0.000 2.073 31 R HA -0.061 4.280 4.340 0.001 0.000 0.234 31 R C -0.142 176.180 176.300 0.036 0.000 1.134 31 R CA 1.663 57.781 56.100 0.028 0.000 0.952 31 R CB -0.736 29.574 30.300 0.017 0.000 0.850 31 R HN 0.762 nan 8.270 nan 0.000 0.433 37 V N 1.448 121.406 119.914 0.072 0.000 2.295 37 V HA -0.281 3.840 4.120 0.001 0.000 0.246 37 V C 2.394 178.632 176.094 0.241 0.000 1.049 37 V CA 2.042 64.442 62.300 0.167 0.000 1.024 37 V CB -0.639 31.340 31.823 0.259 0.000 0.648 37 V HN 0.734 nan 8.190 nan 0.000 0.447 38 C N 0.007 119.369 119.300 0.104 0.000 2.413 38 C HA -0.196 4.265 4.460 0.001 0.000 0.276 38 C C 2.834 177.546 174.990 -0.463 0.000 1.248 38 C CA 1.817 60.739 59.018 -0.160 0.000 1.742 38 C CB -0.857 26.468 27.740 -0.692 0.000 2.017 38 C HN 0.734 nan 8.230 nan 0.000 0.481 39 E N 0.126 120.029 120.200 -0.496 0.000 2.077 39 E HA -0.139 4.212 4.350 0.001 0.000 0.193 39 E C 2.224 178.731 176.600 -0.154 0.000 0.989 39 E CA 1.271 57.468 56.400 -0.339 0.000 0.800 39 E CB -0.215 29.508 29.700 0.038 0.000 0.746 39 E HN 0.690 nan 8.360 nan 0.000 0.452 40 A N 0.086 122.846 122.820 -0.100 0.000 1.883 40 A HA -0.193 4.128 4.320 0.001 0.000 0.217 40 A C 1.901 179.363 177.584 -0.204 0.000 1.186 40 A CA 1.480 53.437 52.037 -0.133 0.000 0.624 40 A CB -0.920 17.988 19.000 -0.154 0.000 0.822 40 A HN 0.436 nan 8.150 nan 0.000 0.444 41 Y N -0.433 119.709 120.300 -0.263 0.000 2.200 41 Y HA -0.127 4.423 4.550 0.001 0.000 0.290 41 Y C 2.622 178.152 175.900 -0.617 0.000 1.137 41 Y CA 1.477 59.289 58.100 -0.480 0.000 1.163 41 Y CB -0.317 37.759 38.460 -0.641 0.000 0.988 41 Y HN 0.099 nan 8.280 nan 0.000 0.518 42 V N 0.113 119.843 119.914 -0.307 0.000 2.343 42 V HA -0.279 3.842 4.120 0.001 0.000 0.247 42 V C 2.317 178.332 176.094 -0.132 0.000 1.051 42 V CA 1.602 63.771 62.300 -0.218 0.000 1.036 42 V CB -0.471 31.278 31.823 -0.124 0.000 0.654 42 V HN 0.305 nan 8.190 nan 0.000 0.451 43 K N 0.044 120.379 120.400 -0.108 0.000 2.020 43 K HA -0.162 4.158 4.320 0.001 0.000 0.212 43 K C 2.153 178.704 176.600 -0.083 0.000 1.050 43 K CA 1.564 57.811 56.287 -0.066 0.000 0.929 43 K CB -0.804 31.663 32.500 -0.055 0.000 0.714 43 K HN 0.391 nan 8.250 nan 0.000 0.443 44 V N 1.568 121.409 119.914 -0.122 0.000 2.237 44 V HA -0.266 3.854 4.120 0.001 0.000 0.245 44 V C 2.724 178.763 176.094 -0.092 0.000 1.046 44 V CA 2.547 64.784 62.300 -0.106 0.000 1.007 44 V CB -1.143 30.596 31.823 -0.140 0.000 0.638 44 V HN 0.575 nan 8.190 nan 0.000 0.445 45 T N -2.282 112.189 114.554 -0.139 0.000 2.788 45 T HA -0.201 4.149 4.350 0.001 0.000 0.268 45 T C 1.730 176.391 174.700 -0.066 0.000 1.044 45 T CA 1.399 63.434 62.100 -0.108 0.000 1.139 45 T CB -0.338 68.437 68.868 -0.155 0.000 0.867 45 T HN 0.408 nan 8.240 nan 0.000 0.454 46 E N 1.613 121.778 120.200 -0.058 0.000 2.051 46 E HA -0.107 4.244 4.350 0.001 0.000 0.192 46 E C 2.173 178.758 176.600 -0.024 0.000 0.991 46 E CA 1.253 57.637 56.400 -0.027 0.000 0.799 46 E CB -0.381 29.312 29.700 -0.011 0.000 0.748 46 E HN 0.659 nan 8.360 nan 0.000 0.449 47 K N 0.650 121.033 120.400 -0.028 0.000 2.057 47 K HA -0.094 4.227 4.320 0.001 0.000 0.207 47 K C 2.166 178.755 176.600 -0.019 0.000 1.049 47 K CA 0.960 57.234 56.287 -0.021 0.000 0.931 47 K CB -0.047 32.440 32.500 -0.023 0.000 0.714 47 K HN 0.072 nan 8.250 nan 0.000 0.440 48 L N -0.617 120.593 121.223 -0.021 0.000 2.446 48 L HA 0.154 4.495 4.340 0.001 0.000 0.219 48 L C 0.945 177.804 176.870 -0.018 0.000 1.116 48 L CA 0.427 55.259 54.840 -0.012 0.000 0.844 48 L CB 0.094 42.153 42.059 0.001 0.000 0.970 48 L HN 0.512 nan 8.230 nan 0.000 0.457 49 G N 1.087 109.869 108.800 -0.030 0.000 2.303 49 G HA2 -0.196 3.765 3.960 0.001 0.000 0.260 49 G HA3 -0.196 3.765 3.960 0.001 0.000 0.260 49 G C -0.312 174.548 174.900 -0.065 0.000 1.106 49 G CA -0.145 44.933 45.100 -0.037 0.000 0.900 49 G HN 0.071 nan 8.290 nan 0.000 0.495 50 V N 0.856 120.716 119.914 -0.090 0.000 2.417 50 V HA 0.523 4.644 4.120 0.001 0.000 0.291 50 V C -1.645 174.346 176.094 -0.171 0.000 1.024 50 V CA -1.815 60.373 62.300 -0.187 0.000 0.861 50 V CB 2.019 33.707 31.823 -0.225 0.000 0.985 50 V HN 0.206 nan 8.190 nan 0.000 0.436 51 P HA 0.147 nan 4.420 nan 0.000 0.268 51 P C -1.440 175.765 177.300 -0.159 0.000 1.205 51 P CA 0.195 63.193 63.100 -0.171 0.000 0.771 51 P CB 0.160 31.740 31.700 -0.200 0.000 0.858 52 Y N 2.793 122.937 120.300 -0.260 0.000 2.492 52 Y HA 0.561 5.112 4.550 0.001 0.000 0.346 52 Y C -1.553 174.177 175.900 -0.282 0.000 0.997 52 Y CA -1.141 56.799 58.100 -0.268 0.000 1.025 52 Y CB 1.650 40.022 38.460 -0.145 0.000 1.263 52 Y HN 0.107 nan 8.280 nan 0.000 0.454 53 V N 7.454 126.716 119.914 -1.087 0.000 2.525 53 V HA 0.274 4.395 4.120 0.001 0.000 0.299 53 V C -0.765 174.642 176.094 -1.145 0.000 1.034 53 V CA -0.998 60.751 62.300 -0.919 0.000 0.863 53 V CB 1.353 32.812 31.823 -0.607 0.000 0.999 53 V HN 0.701 nan 8.190 nan 0.000 0.423 54 F N 5.635 124.943 119.950 -1.070 0.000 2.443 54 F HA 0.629 5.156 4.527 0.001 0.000 0.353 54 F C 0.111 175.679 175.800 -0.386 0.000 1.101 54 F CA -0.002 57.591 58.000 -0.678 0.000 1.226 54 F CB 0.801 39.609 39.000 -0.320 0.000 1.140 54 F HN 0.508 nan 8.300 nan 0.000 0.557 55 K N 5.158 124.874 120.400 -1.140 0.000 2.378 55 K HA 0.866 5.187 4.320 0.001 0.000 0.252 55 K C -2.009 174.074 176.600 -0.862 0.000 0.931 55 K CA -0.395 55.415 56.287 -0.795 0.000 0.794 55 K CB 1.677 33.766 32.500 -0.685 0.000 1.181 55 K HN 0.890 nan 8.250 nan 0.000 0.425 56 A N 1.873 124.540 122.820 -0.255 0.000 2.599 56 A HA 0.587 4.907 4.320 0.001 0.000 0.294 56 A C -1.323 176.417 177.584 0.261 0.000 1.055 56 A CA -0.803 51.253 52.037 0.031 0.000 0.683 56 A CB 1.173 20.332 19.000 0.265 0.000 1.278 56 A HN 0.609 nan 8.150 nan 0.000 0.412 57 S N 0.225 116.027 115.700 0.170 0.000 2.585 57 S HA 0.568 5.039 4.470 0.001 0.000 0.277 57 S C 0.477 175.138 174.600 0.101 0.000 1.241 57 S CA 0.006 58.258 58.200 0.088 0.000 1.041 57 S CB 0.374 63.563 63.200 -0.018 0.000 0.987 57 S HN 1.073 nan 8.310 nan 0.000 0.512 58 F N -0.158 119.873 119.950 0.135 0.000 2.717 58 F HA 0.546 5.074 4.527 0.001 0.000 0.295 58 F C 0.253 176.045 175.800 -0.013 0.000 1.117 58 F CA -0.543 57.467 58.000 0.017 0.000 1.361 58 F CB 0.138 39.137 39.000 -0.002 0.000 1.112 58 F HN 0.451 nan 8.300 nan 0.000 0.594 59 D N 0.366 120.513 120.400 -0.422 0.000 2.927 59 D HA 0.256 4.897 4.640 0.001 0.000 0.219 59 D C -1.472 174.624 176.300 -0.339 0.000 1.248 59 D CA -0.544 53.276 54.000 -0.301 0.000 0.861 59 D CB 1.539 42.209 40.800 -0.217 0.000 1.677 59 D HN -0.138 nan 8.370 nan 0.000 0.511 60 K N 2.917 123.147 120.400 -0.283 0.000 2.300 60 K HA 0.497 4.817 4.320 0.001 0.000 0.264 60 K C 0.194 176.607 176.600 -0.313 0.000 1.083 60 K CA -0.326 55.805 56.287 -0.259 0.000 0.958 60 K CB 1.371 33.772 32.500 -0.165 0.000 1.318 60 K HN 0.498 nan 8.250 nan 0.000 0.448 61 A N 3.033 125.536 122.820 -0.528 0.000 2.119 61 A HA -0.095 4.226 4.320 0.001 0.000 0.216 61 A C 0.920 178.382 177.584 -0.204 0.000 1.152 61 A CA 0.728 52.494 52.037 -0.451 0.000 0.708 61 A CB -0.336 18.169 19.000 -0.825 0.000 0.805 61 A HN 0.791 nan 8.150 nan 0.000 0.460 62 N N -0.601 118.017 118.700 -0.137 0.000 2.635 62 N HA 0.180 4.921 4.740 0.001 0.000 0.307 62 N C -0.149 175.359 175.510 -0.002 0.000 1.433 62 N CA -0.736 52.312 53.050 -0.002 0.000 0.973 62 N CB 0.636 39.196 38.487 0.123 0.000 1.304 62 N HN -0.057 nan 8.380 nan 0.000 0.507 63 R N 1.048 121.526 120.500 -0.036 0.000 2.893 63 R HA 0.049 4.390 4.340 0.001 0.000 0.279 63 R C 1.600 177.906 176.300 0.011 0.000 1.076 63 R CA 0.064 56.153 56.100 -0.018 0.000 1.203 63 R CB 0.374 30.652 30.300 -0.036 0.000 1.137 63 R HN 0.460 nan 8.270 nan 0.000 0.541 64 S N -1.161 114.551 115.700 0.021 0.000 2.377 64 S HA -0.030 4.441 4.470 0.001 0.000 0.223 64 S C 0.837 175.453 174.600 0.027 0.000 1.030 64 S CA 0.629 58.847 58.200 0.030 0.000 0.970 64 S CB -0.057 63.165 63.200 0.037 0.000 0.830 64 S HN 0.666 nan 8.310 nan 0.000 0.473 65 S N 0.522 116.239 115.700 0.029 0.000 2.627 65 S HA 0.592 5.063 4.470 0.001 0.000 0.283 65 S C 0.846 175.452 174.600 0.009 0.000 1.127 65 S CA -0.713 57.508 58.200 0.035 0.000 0.863 65 S CB 1.020 64.260 63.200 0.066 0.000 1.121 65 S HN 0.375 nan 8.310 nan 0.000 0.479 66 I N -1.995 118.567 120.570 -0.013 0.000 2.493 66 I HA -0.013 4.158 4.170 0.001 0.000 0.254 66 I C 1.621 177.587 176.117 -0.251 0.000 1.160 66 I CA 0.981 62.197 61.300 -0.140 0.000 1.445 66 I CB -0.607 37.270 38.000 -0.205 0.000 1.086 66 I HN 0.648 nan 8.210 nan 0.000 0.433 67 H N 1.333 120.414 119.070 0.017 0.000 2.622 67 H HA 0.258 4.815 4.556 0.002 0.000 0.269 67 H C 1.371 176.726 175.328 0.044 0.000 0.977 67 H CA 0.468 56.532 56.048 0.027 0.000 1.179 67 H CB 0.369 30.147 29.762 0.027 0.000 1.458 67 H HN 0.449 nan 8.280 nan 0.000 0.531 68 S N 0.478 116.253 115.700 0.126 0.000 2.593 68 S HA -0.044 4.427 4.470 0.001 0.000 0.269 68 S C 0.017 174.695 174.600 0.130 0.000 1.334 68 S CA -0.691 57.584 58.200 0.125 0.000 1.015 68 S CB 0.802 64.061 63.200 0.098 0.000 0.912 68 S HN 0.243 nan 8.310 nan 0.000 0.541 69 Y N 2.315 122.637 120.300 0.036 0.000 2.895 69 Y HA 0.089 4.640 4.550 0.002 0.000 0.334 69 Y C 1.531 177.441 175.900 0.016 0.000 1.261 69 Y CA 0.692 58.810 58.100 0.030 0.000 1.560 69 Y CB 0.435 38.916 38.460 0.035 0.000 1.253 69 Y HN 0.888 nan 8.280 nan 0.000 0.582 70 R N 3.274 123.424 120.500 -0.584 0.000 2.549 70 R HA 0.552 4.893 4.340 0.001 0.000 0.361 70 R C 0.364 176.292 176.300 -0.621 0.000 0.969 70 R CA 0.080 55.902 56.100 -0.464 0.000 1.158 70 R CB 0.092 30.244 30.300 -0.247 0.000 1.456 70 R HN 0.978 nan 8.270 nan 0.000 0.540 71 G N 1.726 109.769 108.800 -1.261 0.000 2.592 71 G HA2 -0.158 3.803 3.960 0.001 0.000 0.684 71 G HA3 -0.158 3.803 3.960 0.001 0.000 0.684 71 G C -2.261 172.476 174.900 -0.271 0.000 1.291 71 G CA -0.433 44.283 45.100 -0.640 0.000 0.891 71 G HN -0.014 nan 8.290 nan 0.000 0.544 72 P HA 0.297 nan 4.420 nan 0.000 0.236 72 P C 1.264 178.600 177.300 0.059 0.000 1.177 72 P CA 2.103 65.236 63.100 0.055 0.000 0.773 72 P CB 0.145 31.885 31.700 0.067 0.000 0.878 76 E N 0.665 120.840 120.200 -0.041 0.000 2.152 76 E HA -0.014 4.337 4.350 0.001 0.000 0.192 76 E C 1.787 178.329 176.600 -0.096 0.000 0.983 76 E CA 1.224 57.599 56.400 -0.041 0.000 0.818 76 E CB -0.276 29.420 29.700 -0.007 0.000 0.758 76 E HN 0.415 nan 8.360 nan 0.000 0.467 77 G N 1.318 110.038 108.800 -0.133 0.000 2.418 77 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 77 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 77 G C 1.709 176.344 174.900 -0.442 0.000 1.158 77 G CA 0.456 45.379 45.100 -0.295 0.000 0.771 77 G HN 0.187 nan 8.290 nan 0.000 0.545 78 L N -0.268 120.823 121.223 -0.220 0.000 2.141 78 L HA 0.004 4.344 4.340 0.001 0.000 0.209 78 L C 2.916 179.790 176.870 0.006 0.000 1.094 78 L CA 0.946 55.774 54.840 -0.020 0.000 0.763 78 L CB -0.243 41.800 42.059 -0.028 0.000 0.908 78 L HN 0.192 nan 8.230 nan 0.000 0.437 79 K N 0.328 120.700 120.400 -0.047 0.000 2.057 79 K HA -0.110 4.211 4.320 0.001 0.000 0.206 79 K C 2.063 178.653 176.600 -0.017 0.000 1.050 79 K CA 1.218 57.493 56.287 -0.020 0.000 0.935 79 K CB -0.098 32.387 32.500 -0.026 0.000 0.715 79 K HN 0.221 nan 8.250 nan 0.000 0.439 80 I N 0.232 120.756 120.570 -0.076 0.000 2.252 80 I HA -0.251 3.920 4.170 0.001 0.000 0.245 80 I C 1.863 177.991 176.117 0.020 0.000 1.102 80 I CA 1.075 62.335 61.300 -0.066 0.000 1.385 80 I CB -0.218 37.704 38.000 -0.129 0.000 1.064 80 I HN 0.015 nan 8.210 nan 0.000 0.414 81 F N 0.892 120.866 119.950 0.041 0.000 2.126 81 F HA -0.267 4.261 4.527 0.002 0.000 0.299 81 F C 2.708 178.513 175.800 0.007 0.000 1.096 81 F CA 1.432 59.453 58.000 0.035 0.000 1.255 81 F CB -1.136 37.903 39.000 0.066 0.000 0.997 81 F HN 0.100 nan 8.300 nan 0.000 0.479 82 Q N 0.685 120.600 119.800 0.193 0.000 2.084 82 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 82 Q C 1.984 178.019 176.000 0.059 0.000 0.978 82 Q CA 1.832 57.694 55.803 0.099 0.000 0.844 82 Q CB -0.354 28.421 28.738 0.061 0.000 0.898 82 Q HN 0.498 nan 8.270 nan 0.000 0.426 83 E N -0.346 119.881 120.200 0.045 0.000 2.077 83 E HA -0.169 4.182 4.350 0.001 0.000 0.193 83 E C 2.051 178.660 176.600 0.015 0.000 0.989 83 E CA 1.226 57.632 56.400 0.010 0.000 0.800 83 E CB -0.207 29.494 29.700 0.001 0.000 0.746 83 E HN 0.360 nan 8.360 nan 0.000 0.452 84 L N 1.040 122.304 121.223 0.068 0.000 2.042 84 L HA -0.221 4.119 4.340 0.001 0.000 0.210 84 L C 2.484 179.435 176.870 0.135 0.000 1.076 84 L CA 1.298 56.219 54.840 0.136 0.000 0.749 84 L CB -0.399 41.665 42.059 0.008 0.000 0.893 84 L HN 0.065 nan 8.230 nan 0.000 0.432 85 K N -0.135 120.311 120.400 0.077 0.000 2.025 85 K HA -0.162 4.159 4.320 0.001 0.000 0.207 85 K C 1.754 178.367 176.600 0.022 0.000 1.049 85 K CA 1.523 57.843 56.287 0.055 0.000 0.933 85 K CB -0.200 32.322 32.500 0.037 0.000 0.714 85 K HN 0.284 nan 8.250 nan 0.000 0.438 86 D N 0.128 120.524 120.400 -0.005 0.000 2.117 86 D HA -0.116 4.525 4.640 0.001 0.000 0.197 86 D C 1.888 178.130 176.300 -0.096 0.000 0.987 86 D CA 1.365 55.342 54.000 -0.040 0.000 0.829 86 D CB -0.394 40.381 40.800 -0.041 0.000 0.961 86 D HN 0.166 nan 8.370 nan 0.000 0.460 87 T N -0.105 114.342 114.554 -0.178 0.000 2.732 87 T HA -0.059 4.292 4.350 0.001 0.000 0.261 87 T C 1.612 176.038 174.700 -0.457 0.000 1.040 87 T CA 0.878 62.729 62.100 -0.415 0.000 1.145 87 T CB -0.258 68.176 68.868 -0.724 0.000 0.866 87 T HN 0.086 nan 8.240 nan 0.000 0.427 88 F N 0.298 120.234 119.950 -0.023 0.000 2.678 88 F HA 0.419 4.947 4.527 0.001 0.000 0.291 88 F C 1.921 177.719 175.800 -0.003 0.000 1.123 88 F CA -0.075 57.919 58.000 -0.010 0.000 1.395 88 F CB -0.270 38.725 39.000 -0.008 0.000 1.121 88 F HN 0.303 nan 8.300 nan 0.000 0.592 89 G N 1.591 110.474 108.800 0.139 0.000 2.176 89 G HA2 -0.228 3.733 3.960 0.001 0.000 0.252 89 G HA3 -0.228 3.733 3.960 0.001 0.000 0.252 89 G C 0.164 175.113 174.900 0.082 0.000 1.024 89 G CA 0.137 45.284 45.100 0.080 0.000 0.755 89 G HN 0.443 nan 8.290 nan 0.000 0.507 90 V N -2.981 116.997 119.914 0.107 0.000 2.881 90 V HA 0.753 4.874 4.120 0.001 0.000 0.303 90 V C 0.685 176.763 176.094 -0.027 0.000 1.070 90 V CA -1.282 61.044 62.300 0.044 0.000 1.074 90 V CB 1.189 33.029 31.823 0.029 0.000 1.012 90 V HN 0.217 nan 8.190 nan 0.000 0.482 91 K N 3.258 123.602 120.400 -0.094 0.000 2.218 91 K HA 0.698 5.019 4.320 0.001 0.000 0.276 91 K C -0.570 175.939 176.600 -0.151 0.000 1.022 91 K CA 0.063 56.278 56.287 -0.120 0.000 0.946 91 K CB 0.904 33.316 32.500 -0.148 0.000 1.000 91 K HN 0.725 nan 8.250 nan 0.000 0.468 92 I N 2.826 123.318 120.570 -0.130 0.000 2.647 92 I HA 0.445 4.616 4.170 0.001 0.000 0.295 92 I C -0.861 175.150 176.117 -0.177 0.000 1.078 92 I CA -0.951 60.254 61.300 -0.159 0.000 1.048 92 I CB 1.897 39.741 38.000 -0.260 0.000 1.239 92 I HN 0.478 nan 8.210 nan 0.000 0.421 93 I N 4.030 124.495 120.570 -0.175 0.000 2.509 93 I HA 0.630 4.801 4.170 0.001 0.000 0.293 93 I C -0.850 175.184 176.117 -0.139 0.000 1.020 93 I CA 0.178 61.413 61.300 -0.107 0.000 1.088 93 I CB 1.983 39.991 38.000 0.013 0.000 1.267 93 I HN 0.624 nan 8.210 nan 0.000 0.430 94 T N 4.525 119.039 114.554 -0.066 0.000 2.868 94 T HA 0.375 4.726 4.350 0.001 0.000 0.306 94 T C -1.762 172.973 174.700 0.059 0.000 1.224 94 T CA -0.679 61.455 62.100 0.055 0.000 1.012 94 T CB 1.252 70.258 68.868 0.229 0.000 1.221 94 T HN 0.726 nan 8.240 nan 0.000 0.499 95 D N 1.405 121.811 120.400 0.010 0.000 2.253 95 D HA 0.532 5.173 4.640 0.001 0.000 0.249 95 D C 0.157 176.357 176.300 -0.166 0.000 1.049 95 D CA -0.589 53.332 54.000 -0.131 0.000 0.929 95 D CB 1.253 41.911 40.800 -0.235 0.000 1.176 95 D HN 0.494 nan 8.370 nan 0.000 0.437 96 V N -1.643 118.130 119.914 -0.236 0.000 2.680 96 V HA 0.518 4.638 4.120 0.001 0.000 0.309 96 V C -0.530 175.335 176.094 -0.382 0.000 1.052 96 V CA -0.648 61.570 62.300 -0.136 0.000 0.908 96 V CB 1.714 33.539 31.823 0.002 0.000 1.001 96 V HN 0.682 nan 8.190 nan 0.000 0.431 97 H N 0.601 119.645 119.070 -0.044 0.000 3.241 97 H HA 0.467 5.024 4.556 0.002 0.000 0.260 97 H C 0.029 175.347 175.328 -0.017 0.000 1.084 97 H CA 0.061 56.087 56.048 -0.037 0.000 1.203 97 H CB 0.836 30.569 29.762 -0.047 0.000 1.524 97 H HN 0.735 nan 8.280 nan 0.000 0.521 98 E N 0.155 120.375 120.200 0.034 0.000 2.317 98 E HA 0.210 4.561 4.350 0.001 0.000 0.270 98 E C 0.485 177.051 176.600 -0.057 0.000 0.885 98 E CA -0.483 55.923 56.400 0.010 0.000 0.760 98 E CB 2.718 32.424 29.700 0.009 0.000 1.227 98 E HN 0.065 nan 8.360 nan 0.000 0.434 99 I N 0.804 121.396 120.570 0.036 0.000 2.208 99 I HA -0.344 3.827 4.170 0.001 0.000 0.245 99 I C 2.407 178.547 176.117 0.038 0.000 1.097 99 I CA 1.650 62.974 61.300 0.040 0.000 1.363 99 I CB -0.386 37.661 38.000 0.078 0.000 1.051 99 I HN 0.624 nan 8.210 nan 0.000 0.413 100 Y N 1.191 121.522 120.300 0.052 0.000 2.403 100 Y HA -0.190 4.360 4.550 0.001 0.000 0.291 100 Y C 2.175 178.105 175.900 0.050 0.000 1.143 100 Y CA 0.885 59.012 58.100 0.045 0.000 1.257 100 Y CB -1.056 37.428 38.460 0.041 0.000 0.984 100 Y HN 0.210 nan 8.280 nan 0.000 0.550 101 Q N -0.290 119.144 119.800 -0.611 0.000 2.378 101 Q HA -0.036 4.305 4.340 0.001 0.000 0.205 101 Q C 2.175 178.100 176.000 -0.126 0.000 0.954 101 Q CA 0.943 56.497 55.803 -0.416 0.000 0.901 101 Q CB -0.210 28.299 28.738 -0.381 0.000 0.981 101 Q HN 0.613 nan 8.270 nan 0.000 0.483 102 C N 0.448 119.703 119.300 -0.074 0.000 2.436 102 C HA -0.153 4.308 4.460 0.001 0.000 0.277 102 C C 2.572 177.557 174.990 -0.008 0.000 1.241 102 C CA 0.838 59.841 59.018 -0.025 0.000 1.721 102 C CB -0.692 27.040 27.740 -0.014 0.000 2.043 102 C HN 0.495 nan 8.230 nan 0.000 0.472 103 Q N 1.091 120.894 119.800 0.005 0.000 2.050 103 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 103 Q C -0.191 175.814 176.000 0.009 0.000 0.980 103 Q CA 2.220 58.030 55.803 0.013 0.000 0.840 103 Q CB -1.324 27.428 28.738 0.025 0.000 0.898 103 Q HN 0.482 nan 8.270 nan 0.000 0.424 104 P HA -0.090 nan 4.420 nan 0.000 0.217 104 P C 1.205 178.493 177.300 -0.019 0.000 1.151 104 P CA 1.006 64.105 63.100 -0.001 0.000 0.828 104 P CB 0.019 31.721 31.700 0.003 0.000 0.788 105 V N 0.681 120.576 119.914 -0.032 0.000 2.453 105 V HA -0.136 3.985 4.120 0.001 0.000 0.247 105 V C 2.668 178.763 176.094 0.002 0.000 1.048 105 V CA 2.027 64.317 62.300 -0.016 0.000 1.049 105 V CB -1.619 30.214 31.823 0.016 0.000 0.672 105 V HN 0.086 nan 8.190 nan 0.000 0.457 106 A N -0.689 122.131 122.820 -0.000 0.000 2.119 106 A HA -0.166 4.155 4.320 0.001 0.000 0.217 106 A C 1.827 179.409 177.584 -0.003 0.000 1.153 106 A CA 1.413 53.448 52.037 -0.004 0.000 0.692 106 A CB -0.421 18.577 19.000 -0.002 0.000 0.799 106 A HN 0.492 nan 8.150 nan 0.000 0.458 107 D N -0.913 119.488 120.400 0.001 0.000 2.312 107 D HA 0.002 4.643 4.640 0.001 0.000 0.211 107 D C 1.691 177.995 176.300 0.005 0.000 0.964 107 D CA 0.878 54.880 54.000 0.003 0.000 0.877 107 D CB 0.376 41.180 40.800 0.006 0.000 0.924 107 D HN 0.273 nan 8.370 nan 0.000 0.515 108 V N -0.242 119.677 119.914 0.008 0.000 2.743 108 V HA 0.056 4.177 4.120 0.001 0.000 0.237 108 V C 1.169 177.254 176.094 -0.015 0.000 1.113 108 V CA 0.367 62.678 62.300 0.018 0.000 1.141 108 V CB 0.377 32.239 31.823 0.065 0.000 0.873 108 V HN 0.025 nan 8.190 nan 0.000 0.486 109 V N -1.247 118.638 119.914 -0.050 0.000 3.295 109 V HA 0.375 4.496 4.120 0.001 0.000 0.308 109 V C 0.721 176.772 176.094 -0.071 0.000 1.068 109 V CA 0.030 62.260 62.300 -0.116 0.000 1.062 109 V CB 0.966 32.666 31.823 -0.206 0.000 1.162 109 V HN 0.363 nan 8.190 nan 0.000 0.456 110 D N 0.468 120.821 120.400 -0.078 0.000 2.323 110 D HA 0.265 4.906 4.640 0.001 0.000 0.218 110 D C 0.392 176.678 176.300 -0.024 0.000 0.973 110 D CA 1.138 55.113 54.000 -0.043 0.000 0.890 110 D CB 0.812 41.586 40.800 -0.044 0.000 1.011 110 D HN 0.514 nan 8.370 nan 0.000 0.499 111 I N 2.116 122.670 120.570 -0.027 0.000 2.498 111 I HA 0.301 4.472 4.170 0.001 0.000 0.290 111 I C -0.418 175.687 176.117 -0.019 0.000 1.032 111 I CA -0.978 60.320 61.300 -0.004 0.000 1.073 111 I CB 2.558 40.583 38.000 0.041 0.000 1.251 111 I HN -0.167 nan 8.210 nan 0.000 0.426 112 I N 2.672 123.232 120.570 -0.017 0.000 2.354 112 I HA 0.553 4.724 4.170 0.001 0.000 0.292 112 I C -0.543 175.552 176.117 -0.037 0.000 0.989 112 I CA -0.604 60.685 61.300 -0.018 0.000 1.188 112 I CB 1.596 39.589 38.000 -0.012 0.000 1.342 112 I HN 0.656 nan 8.210 nan 0.000 0.457 113 Q N 5.040 124.810 119.800 -0.050 0.000 2.257 113 Q HA 0.433 4.774 4.340 0.001 0.000 0.255 113 Q C -1.387 174.533 176.000 -0.134 0.000 0.920 113 Q CA -0.935 54.817 55.803 -0.086 0.000 0.927 113 Q CB 2.086 30.783 28.738 -0.068 0.000 1.229 113 Q HN 0.801 nan 8.270 nan 0.000 0.433 114 L N 7.189 128.333 121.223 -0.133 0.000 2.261 114 L HA 0.474 4.815 4.340 0.001 0.000 0.289 114 L C -2.461 174.305 176.870 -0.172 0.000 1.059 114 L CA -1.861 52.894 54.840 -0.142 0.000 0.816 114 L CB 0.833 42.833 42.059 -0.098 0.000 1.191 114 L HN 0.564 nan 8.230 nan 0.000 0.431 115 P HA 0.060 nan 4.420 nan 0.000 0.266 115 P C 0.160 177.373 177.300 -0.145 0.000 1.195 115 P CA 0.242 63.213 63.100 -0.214 0.000 0.768 115 P CB 0.776 32.345 31.700 -0.218 0.000 0.838 116 A N 3.165 125.862 122.820 -0.206 0.000 1.892 116 A HA -0.228 4.093 4.320 0.001 0.000 0.218 116 A C 1.722 179.356 177.584 0.083 0.000 1.188 116 A CA 1.718 53.672 52.037 -0.138 0.000 0.631 116 A CB -1.617 17.247 19.000 -0.226 0.000 0.822 116 A HN 0.489 nan 8.150 nan 0.000 0.447 117 F N -0.242 119.724 119.950 0.026 0.000 2.333 117 F HA -0.023 4.505 4.527 0.001 0.000 0.300 117 F C 1.684 177.536 175.800 0.086 0.000 1.083 117 F CA 0.445 58.507 58.000 0.104 0.000 1.395 117 F CB -0.655 38.395 39.000 0.083 0.000 1.056 117 F HN 0.116 nan 8.300 nan 0.000 0.529 118 L N -1.095 120.256 121.223 0.213 0.000 2.667 118 L HA 0.287 4.627 4.340 0.001 0.000 0.232 118 L C 2.169 179.078 176.870 0.065 0.000 1.138 118 L CA 0.227 55.141 54.840 0.122 0.000 0.921 118 L CB -0.697 41.407 42.059 0.074 0.000 1.180 118 L HN -0.013 nan 8.230 nan 0.000 0.487 119 A N 0.817 123.670 122.820 0.055 0.000 2.024 119 A HA -0.156 4.165 4.320 0.001 0.000 0.220 119 A C 2.211 179.808 177.584 0.021 0.000 1.164 119 A CA 1.435 53.475 52.037 0.005 0.000 0.643 119 A CB -0.280 18.696 19.000 -0.040 0.000 0.806 119 A HN 0.437 nan 8.150 nan 0.000 0.451 120 R N -0.579 119.957 120.500 0.060 0.000 2.468 120 R HA 0.113 4.454 4.340 0.001 0.000 0.280 120 R C -0.471 175.857 176.300 0.047 0.000 0.963 120 R CA -0.204 55.929 56.100 0.054 0.000 1.083 120 R CB 0.351 30.701 30.300 0.082 0.000 1.200 120 R HN 0.391 nan 8.270 nan 0.000 0.541 121 Q N 0.983 120.810 119.800 0.045 0.000 2.348 121 Q HA 0.062 4.403 4.340 0.001 0.000 0.251 121 Q C 0.708 176.723 176.000 0.025 0.000 1.113 121 Q CA 0.404 56.230 55.803 0.038 0.000 0.902 121 Q CB 1.152 29.916 28.738 0.044 0.000 1.333 121 Q HN 0.059 nan 8.270 nan 0.000 0.457 122 T N 1.839 116.407 114.554 0.023 0.000 2.684 122 T HA -0.157 4.194 4.350 0.001 0.000 0.267 122 T C 0.879 175.589 174.700 0.016 0.000 1.036 122 T CA 1.619 63.729 62.100 0.017 0.000 1.148 122 T CB 0.101 68.979 68.868 0.017 0.000 0.863 122 T HN 0.489 nan 8.240 nan 0.000 0.436 123 D N 0.755 121.167 120.400 0.021 0.000 2.144 123 D HA -0.036 4.605 4.640 0.001 0.000 0.199 123 D C 2.025 178.337 176.300 0.020 0.000 0.984 123 D CA 0.548 54.561 54.000 0.022 0.000 0.834 123 D CB -0.383 40.434 40.800 0.028 0.000 0.955 123 D HN 0.199 nan 8.370 nan 0.000 0.465 124 L N 0.625 121.859 121.223 0.019 0.000 2.072 124 L HA -0.092 4.249 4.340 0.001 0.000 0.205 124 L C 2.224 179.094 176.870 -0.001 0.000 1.079 124 L CA 1.175 56.021 54.840 0.010 0.000 0.752 124 L CB -0.522 41.542 42.059 0.009 0.000 0.906 124 L HN -0.159 nan 8.230 nan 0.000 0.436 125 V N 0.002 119.915 119.914 -0.001 0.000 2.287 125 V HA -0.344 3.777 4.120 0.001 0.000 0.248 125 V C 2.622 178.714 176.094 -0.003 0.000 1.053 125 V CA 2.176 64.472 62.300 -0.007 0.000 1.027 125 V CB -0.683 31.138 31.823 -0.004 0.000 0.646 125 V HN 0.603 nan 8.190 nan 0.000 0.447 126 E N 0.029 120.231 120.200 0.003 0.000 2.077 126 E HA -0.085 4.266 4.350 0.001 0.000 0.193 126 E C 1.376 177.980 176.600 0.006 0.000 0.989 126 E CA 0.792 57.195 56.400 0.005 0.000 0.800 126 E CB -0.106 29.600 29.700 0.010 0.000 0.746 126 E HN 0.653 nan 8.360 nan 0.000 0.452 130 K N 1.282 121.684 120.400 0.002 0.000 2.362 130 K HA -0.077 4.244 4.320 0.001 0.000 0.200 130 K C 1.879 178.482 176.600 0.005 0.000 1.046 130 K CA 1.663 57.953 56.287 0.005 0.000 0.952 130 K CB -0.253 32.252 32.500 0.008 0.000 0.753 130 K HN 0.766 nan 8.250 nan 0.000 0.466 131 T N -2.574 111.982 114.554 0.003 0.000 2.995 131 T HA -0.002 4.349 4.350 0.001 0.000 0.269 131 T C 1.615 176.316 174.700 0.002 0.000 1.091 131 T CA 1.112 63.214 62.100 0.003 0.000 1.128 131 T CB -0.094 68.774 68.868 0.001 0.000 0.891 131 T HN 0.366 nan 8.240 nan 0.000 0.492 132 G N 1.176 109.977 108.800 0.001 0.000 2.176 132 G HA2 -0.048 3.913 3.960 0.001 0.000 0.253 132 G HA3 -0.048 3.913 3.960 0.001 0.000 0.253 132 G C 0.351 175.251 174.900 -0.000 0.000 0.979 132 G CA 0.050 45.151 45.100 0.001 0.000 0.641 132 G HN 1.214 nan 8.290 nan 0.000 0.530 133 A N -0.145 122.673 122.820 -0.002 0.000 2.366 133 A HA 0.670 4.991 4.320 0.001 0.000 0.249 133 A C 0.963 178.546 177.584 -0.002 0.000 1.084 133 A CA 0.422 52.457 52.037 -0.003 0.000 0.794 133 A CB 0.625 19.621 19.000 -0.007 0.000 1.034 133 A HN 1.224 nan 8.150 nan 0.000 0.491 134 V N 1.609 121.524 119.914 0.002 0.000 2.655 134 V HA 0.111 4.232 4.120 0.001 0.000 0.300 134 V C 0.245 176.337 176.094 -0.003 0.000 1.044 134 V CA 0.635 62.939 62.300 0.007 0.000 1.095 134 V CB 0.307 32.145 31.823 0.024 0.000 0.952 134 V HN 0.565 nan 8.190 nan 0.000 0.485 135 I N 4.638 125.201 120.570 -0.010 0.000 2.378 135 I HA 0.350 4.521 4.170 0.001 0.000 0.291 135 I C 0.195 176.286 176.117 -0.042 0.000 0.992 135 I CA -0.158 61.127 61.300 -0.027 0.000 1.154 135 I CB 1.312 39.296 38.000 -0.028 0.000 1.315 135 I HN 0.651 nan 8.210 nan 0.000 0.448 136 N N 6.043 124.705 118.700 -0.063 0.000 2.425 136 N HA 0.346 5.087 4.740 0.001 0.000 0.268 136 N C -1.298 174.145 175.510 -0.112 0.000 0.991 136 N CA -0.424 52.565 53.050 -0.102 0.000 0.931 136 N CB 1.552 39.961 38.487 -0.130 0.000 1.130 136 N HN 0.266 nan 8.380 nan 0.000 0.493 137 V N 4.679 124.527 119.914 -0.110 0.000 2.348 137 V HA 0.198 4.319 4.120 0.001 0.000 0.270 137 V C 0.255 176.260 176.094 -0.149 0.000 1.037 137 V CA -0.661 61.571 62.300 -0.113 0.000 0.872 137 V CB 0.941 32.712 31.823 -0.086 0.000 1.002 137 V HN 0.547 nan 8.190 nan 0.000 0.464 138 K N 4.358 124.650 120.400 -0.179 0.000 2.312 138 K HA 0.201 4.522 4.320 0.001 0.000 0.287 138 K C 0.088 176.575 176.600 -0.189 0.000 1.062 138 K CA -0.325 55.831 56.287 -0.219 0.000 0.934 138 K CB 1.007 33.342 32.500 -0.276 0.000 1.027 138 K HN 0.591 nan 8.250 nan 0.000 0.478 139 K N 5.032 125.325 120.400 -0.178 0.000 2.383 139 K HA 0.103 4.424 4.320 0.001 0.000 0.286 139 K C -2.271 174.192 176.600 -0.229 0.000 1.051 139 K CA -1.323 54.851 56.287 -0.189 0.000 0.974 139 K CB 0.358 32.758 32.500 -0.166 0.000 0.968 139 K HN 0.148 nan 8.250 nan 0.000 0.475 140 P HA -0.102 nan 4.420 nan 0.000 0.267 140 P C -0.163 176.915 177.300 -0.369 0.000 1.200 140 P CA 0.053 62.896 63.100 -0.429 0.000 0.772 140 P CB 0.643 31.734 31.700 -1.016 0.000 0.855 141 Q N 1.842 121.560 119.800 -0.136 0.000 2.364 141 Q HA -0.146 4.195 4.340 0.001 0.000 0.209 141 Q C 0.900 176.927 176.000 0.046 0.000 0.977 141 Q CA 1.598 57.403 55.803 0.003 0.000 0.885 141 Q CB -0.784 28.034 28.738 0.134 0.000 0.941 141 Q HN 0.598 nan 8.270 nan 0.000 0.464 142 F N -1.323 118.658 119.950 0.052 0.000 2.695 142 F HA 0.437 4.965 4.527 0.001 0.000 0.303 142 F C 0.179 175.989 175.800 0.016 0.000 1.091 142 F CA -1.011 57.010 58.000 0.034 0.000 1.300 142 F CB 0.165 39.186 39.000 0.034 0.000 1.071 142 F HN -0.104 nan 8.300 nan 0.000 0.578 143 L N 1.802 122.803 121.223 -0.370 0.000 2.325 143 L HA 0.467 4.808 4.340 0.001 0.000 0.279 143 L C 0.569 177.371 176.870 -0.114 0.000 1.054 143 L CA -0.549 54.153 54.840 -0.230 0.000 0.804 143 L CB 1.413 43.250 42.059 -0.370 0.000 1.200 143 L HN 0.294 nan 8.230 nan 0.000 0.436 144 S N 4.121 119.788 115.700 -0.054 0.000 2.603 144 S HA 0.402 4.873 4.470 0.001 0.000 0.268 144 S C -1.806 172.747 174.600 -0.078 0.000 1.317 144 S CA -0.911 57.258 58.200 -0.052 0.000 1.012 144 S CB 0.813 63.999 63.200 -0.024 0.000 0.926 144 S HN 0.581 nan 8.310 nan 0.000 0.539 145 P HA -0.122 nan 4.420 nan 0.000 0.216 145 P C 1.715 178.975 177.300 -0.067 0.000 1.150 145 P CA 1.732 64.772 63.100 -0.099 0.000 0.837 145 P CB -0.439 31.190 31.700 -0.118 0.000 0.786 146 S N -1.486 114.185 115.700 -0.049 0.000 2.419 146 S HA -0.122 4.349 4.470 0.001 0.000 0.233 146 S C 1.359 175.941 174.600 -0.029 0.000 1.016 146 S CA 0.484 58.665 58.200 -0.032 0.000 0.974 146 S CB -0.845 62.342 63.200 -0.022 0.000 0.786 146 S HN 0.155 nan 8.310 nan 0.000 0.492 150 N N 1.446 120.139 118.700 -0.012 0.000 2.244 150 N HA -0.041 4.700 4.740 0.001 0.000 0.183 150 N C 2.431 177.936 175.510 -0.008 0.000 1.016 150 N CA 1.534 54.580 53.050 -0.007 0.000 0.866 150 N CB -0.219 38.266 38.487 -0.003 0.000 0.980 150 N HN 0.709 nan 8.380 nan 0.000 0.430 151 I N -1.961 118.600 120.570 -0.015 0.000 2.353 151 I HA -0.079 4.092 4.170 0.001 0.000 0.248 151 I C 1.797 177.904 176.117 -0.016 0.000 1.119 151 I CA 0.820 62.110 61.300 -0.018 0.000 1.417 151 I CB -0.542 37.440 38.000 -0.029 0.000 1.078 151 I HN -0.213 nan 8.210 nan 0.000 0.421 152 V N 2.184 122.088 119.914 -0.016 0.000 2.295 152 V HA -0.251 3.870 4.120 0.001 0.000 0.246 152 V C 2.639 178.729 176.094 -0.007 0.000 1.049 152 V CA 2.322 64.615 62.300 -0.012 0.000 1.024 152 V CB -0.831 30.987 31.823 -0.009 0.000 0.648 152 V HN 0.475 nan 8.190 nan 0.000 0.447 153 E N -0.113 120.084 120.200 -0.005 0.000 2.110 153 E HA -0.276 4.075 4.350 0.001 0.000 0.193 153 E C 2.292 178.891 176.600 -0.002 0.000 0.988 153 E CA 1.344 57.742 56.400 -0.002 0.000 0.804 153 E CB -0.181 29.518 29.700 -0.001 0.000 0.745 153 E HN 0.525 nan 8.360 nan 0.000 0.458 154 K N 1.077 121.476 120.400 -0.003 0.000 2.057 154 K HA -0.153 4.168 4.320 0.001 0.000 0.207 154 K C 2.091 178.689 176.600 -0.002 0.000 1.049 154 K CA 1.115 57.401 56.287 -0.001 0.000 0.931 154 K CB -0.055 32.444 32.500 -0.001 0.000 0.714 154 K HN 0.075 nan 8.250 nan 0.000 0.440 155 I N 1.121 121.688 120.570 -0.005 0.000 2.315 155 I HA -0.223 3.947 4.170 0.001 0.000 0.248 155 I C 2.089 178.205 176.117 -0.003 0.000 1.117 155 I CA 1.243 62.540 61.300 -0.005 0.000 1.404 155 I CB -0.213 37.781 38.000 -0.010 0.000 1.071 155 I HN 0.246 nan 8.210 nan 0.000 0.419 156 E N 0.693 120.892 120.200 -0.002 0.000 2.153 156 E HA -0.229 4.122 4.350 0.001 0.000 0.194 156 E C 1.927 178.527 176.600 0.001 0.000 0.988 156 E CA 0.893 57.293 56.400 0.000 0.000 0.811 156 E CB -0.072 29.629 29.700 0.001 0.000 0.746 156 E HN 0.518 nan 8.360 nan 0.000 0.466 157 E N -0.234 119.967 120.200 0.001 0.000 2.268 157 E HA -0.143 4.208 4.350 0.001 0.000 0.195 157 E C 1.622 178.224 176.600 0.003 0.000 0.995 157 E CA 0.575 56.976 56.400 0.003 0.000 0.836 157 E CB 0.020 29.722 29.700 0.003 0.000 0.763 157 E HN 0.289 nan 8.360 nan 0.000 0.491 158 C N -0.205 119.097 119.300 0.002 0.000 2.626 158 C HA 0.229 4.690 4.460 0.001 0.000 0.266 158 C C 1.615 176.607 174.990 0.003 0.000 1.317 158 C CA 0.390 59.410 59.018 0.003 0.000 1.716 158 C CB -0.678 27.063 27.740 0.002 0.000 1.819 158 C HN 0.659 nan 8.230 nan 0.000 0.578 159 G N 1.464 110.266 108.800 0.003 0.000 2.159 159 G HA2 -0.203 3.758 3.960 0.001 0.000 0.227 159 G HA3 -0.203 3.758 3.960 0.001 0.000 0.227 159 G C -0.311 174.591 174.900 0.003 0.000 0.986 159 G CA 0.187 45.289 45.100 0.003 0.000 0.651 159 G HN 0.467 nan 8.290 nan 0.000 0.523 160 N N 0.867 119.568 118.700 0.002 0.000 2.399 160 N HA 0.468 5.209 4.740 0.001 0.000 0.280 160 N C 0.056 175.567 175.510 0.001 0.000 1.008 160 N CA -0.043 53.007 53.050 0.001 0.000 0.894 160 N CB 1.615 40.102 38.487 -0.000 0.000 1.273 160 N HN 0.180 nan 8.380 nan 0.000 0.486 161 D N 1.754 122.156 120.400 0.003 0.000 2.440 161 D HA 0.061 4.702 4.640 0.001 0.000 0.216 161 D C -0.509 175.794 176.300 0.005 0.000 1.150 161 D CA 0.076 54.078 54.000 0.004 0.000 0.832 161 D CB 0.038 40.842 40.800 0.005 0.000 0.992 161 D HN 0.314 nan 8.370 nan 0.000 0.502 162 K N 1.144 121.547 120.400 0.005 0.000 2.142 162 K HA 0.360 4.681 4.320 0.001 0.000 0.250 162 K C -0.373 176.231 176.600 0.006 0.000 1.148 162 K CA -0.132 56.160 56.287 0.009 0.000 1.040 162 K CB 0.467 32.973 32.500 0.009 0.000 1.569 162 K HN 0.196 nan 8.250 nan 0.000 0.361 163 I N 2.874 123.447 120.570 0.005 0.000 2.509 163 I HA 0.424 4.595 4.170 0.001 0.000 0.293 163 I C -0.294 175.822 176.117 -0.002 0.000 1.020 163 I CA -0.931 60.367 61.300 -0.004 0.000 1.088 163 I CB 1.815 39.809 38.000 -0.009 0.000 1.267 163 I HN 0.215 nan 8.210 nan 0.000 0.430 164 I N 6.071 126.629 120.570 -0.020 0.000 2.569 164 I HA 0.447 4.618 4.170 0.001 0.000 0.296 164 I C -0.763 175.322 176.117 -0.053 0.000 1.028 164 I CA -0.649 60.634 61.300 -0.029 0.000 1.082 164 I CB 1.974 39.940 38.000 -0.056 0.000 1.264 164 I HN 0.271 nan 8.210 nan 0.000 0.429 165 L N 5.174 126.378 121.223 -0.032 0.000 2.317 165 L HA 0.543 4.884 4.340 0.001 0.000 0.281 165 L C -0.755 176.095 176.870 -0.034 0.000 1.024 165 L CA -0.579 54.238 54.840 -0.038 0.000 0.810 165 L CB 1.843 43.896 42.059 -0.010 0.000 1.240 165 L HN 0.597 nan 8.230 nan 0.000 0.427 166 C N 2.777 122.032 119.300 -0.076 0.000 2.364 166 C HA 0.375 4.836 4.460 0.001 0.000 0.324 166 C C -0.422 174.536 174.990 -0.054 0.000 1.234 166 C CA -0.647 58.326 59.018 -0.075 0.000 1.417 166 C CB 0.940 28.543 27.740 -0.228 0.000 2.101 166 C HN 0.801 nan 8.230 nan 0.000 0.466 167 D N 3.436 123.884 120.400 0.081 0.000 2.210 167 D HA 0.400 5.041 4.640 0.001 0.000 0.249 167 D C 0.190 176.566 176.300 0.127 0.000 1.078 167 D CA -0.202 53.826 54.000 0.047 0.000 0.875 167 D CB 1.087 41.865 40.800 -0.036 0.000 1.175 167 D HN 0.778 nan 8.370 nan 0.000 0.440 168 R N 1.884 122.403 120.500 0.032 0.000 2.642 168 R HA 0.480 4.821 4.340 0.001 0.000 0.435 168 R C 0.585 176.934 176.300 0.082 0.000 1.046 168 R CA -0.379 55.751 56.100 0.050 0.000 1.103 168 R CB 0.272 30.541 30.300 -0.052 0.000 1.425 168 R HN 0.513 nan 8.270 nan 0.000 0.586 169 G N -0.085 108.768 108.800 0.090 0.000 2.707 169 G HA2 -0.066 3.895 3.960 0.001 0.000 0.686 169 G HA3 -0.066 3.895 3.960 0.001 0.000 0.686 169 G C -0.881 174.030 174.900 0.019 0.000 1.315 169 G CA -0.436 44.705 45.100 0.067 0.000 0.832 169 G HN 0.248 nan 8.290 nan 0.000 0.573 170 T N 1.542 116.113 114.554 0.028 0.000 2.893 170 T HA 0.554 4.905 4.350 0.001 0.000 0.291 170 T C 0.188 174.954 174.700 0.110 0.000 1.028 170 T CA -0.933 61.192 62.100 0.043 0.000 0.995 170 T CB 1.378 70.252 68.868 0.009 0.000 1.051 170 T HN 0.689 nan 8.240 nan 0.000 0.470 171 N N 1.460 120.242 118.700 0.137 0.000 2.454 171 N HA 0.156 4.897 4.740 0.001 0.000 0.254 171 N C -1.134 174.511 175.510 0.226 0.000 1.228 171 N CA 0.289 53.441 53.050 0.170 0.000 0.900 171 N CB 0.286 38.868 38.487 0.158 0.000 1.089 171 N HN 0.525 nan 8.380 nan 0.000 0.449 172 F N 1.511 121.477 119.950 0.026 0.000 2.824 172 F HA 0.418 4.946 4.527 0.001 0.000 0.375 172 F C 0.564 176.352 175.800 -0.020 0.000 1.190 172 F CA 0.106 58.106 58.000 -0.000 0.000 1.180 172 F CB 0.014 39.019 39.000 0.010 0.000 1.477 172 F HN 0.712 nan 8.300 nan 0.000 0.542 173 G N 2.745 111.337 108.800 -0.348 0.000 2.642 173 G HA2 -0.276 3.685 3.960 0.001 0.000 0.231 173 G HA3 -0.276 3.685 3.960 0.001 0.000 0.231 173 G C -1.313 173.454 174.900 -0.220 0.000 1.338 173 G CA -0.627 44.221 45.100 -0.420 0.000 0.883 173 G HN 0.485 nan 8.290 nan 0.000 0.570 174 Y N 1.792 122.058 120.300 -0.056 0.000 2.309 174 Y HA 0.379 4.930 4.550 0.001 0.000 0.327 174 Y C 1.236 177.147 175.900 0.018 0.000 1.172 174 Y CA 0.133 58.226 58.100 -0.013 0.000 1.280 174 Y CB 0.634 39.084 38.460 -0.018 0.000 1.234 174 Y HN 0.600 nan 8.280 nan 0.000 0.512 175 D N 1.712 122.247 120.400 0.225 0.000 2.704 175 D HA -0.276 4.365 4.640 0.001 0.000 0.232 175 D C -0.675 175.710 176.300 0.140 0.000 1.183 175 D CA 0.914 55.006 54.000 0.153 0.000 0.647 175 D CB -0.822 40.048 40.800 0.116 0.000 1.013 175 D HN 0.567 nan 8.370 nan 0.000 0.415 176 N N -0.330 118.462 118.700 0.154 0.000 2.598 176 N HA 0.628 5.369 4.740 0.001 0.000 0.263 176 N C -1.611 174.018 175.510 0.198 0.000 1.254 176 N CA -0.561 52.591 53.050 0.170 0.000 0.863 176 N CB 1.393 39.996 38.487 0.194 0.000 1.586 176 N HN 0.055 nan 8.380 nan 0.000 0.491 177 L N 1.611 122.939 121.223 0.175 0.000 2.388 177 L HA 0.672 5.013 4.340 0.001 0.000 0.264 177 L C -0.649 176.274 176.870 0.088 0.000 0.998 177 L CA -0.907 54.023 54.840 0.149 0.000 0.817 177 L CB 2.380 44.510 42.059 0.117 0.000 1.338 177 L HN 0.555 nan 8.230 nan 0.000 0.414 178 I N 1.187 121.774 120.570 0.028 0.000 2.608 178 I HA 0.520 4.691 4.170 0.001 0.000 0.295 178 I C -1.114 174.976 176.117 -0.045 0.000 1.049 178 I CA -0.763 60.479 61.300 -0.096 0.000 1.063 178 I CB 2.376 40.163 38.000 -0.355 0.000 1.248 178 I HN 0.215 nan 8.210 nan 0.000 0.424 179 V N 6.235 126.130 119.914 -0.032 0.000 2.407 179 V HA 0.299 4.420 4.120 0.001 0.000 0.278 179 V C -0.096 175.929 176.094 -0.116 0.000 1.037 179 V CA -0.361 61.919 62.300 -0.032 0.000 0.900 179 V CB 1.258 33.116 31.823 0.058 0.000 0.983 179 V HN 0.681 nan 8.190 nan 0.000 0.459 183 G N 0.028 108.718 108.800 -0.184 0.000 2.471 183 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 183 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 183 G C 1.109 175.859 174.900 -0.250 0.000 1.125 183 G CA 0.636 45.586 45.100 -0.250 0.000 0.775 183 G HN 0.148 nan 8.290 nan 0.000 0.548 184 F N 2.406 122.312 119.950 -0.074 0.000 2.102 184 F HA -0.123 4.405 4.527 0.001 0.000 0.298 184 F C 3.167 178.945 175.800 -0.038 0.000 1.105 184 F CA 1.554 59.518 58.000 -0.059 0.000 1.239 184 F CB -0.592 38.362 39.000 -0.076 0.000 0.991 184 F HN 0.242 nan 8.300 nan 0.000 0.474 185 S N -0.147 115.634 115.700 0.136 0.000 2.368 185 S HA -0.096 4.375 4.470 0.001 0.000 0.225 185 S C 1.233 175.853 174.600 0.033 0.000 1.030 185 S CA 0.736 58.979 58.200 0.071 0.000 0.999 185 S CB -1.268 61.960 63.200 0.047 0.000 0.844 185 S HN 0.009 nan 8.310 nan 0.000 0.459 189 K N 2.092 122.503 120.400 0.018 0.000 2.057 189 K HA 0.059 4.380 4.320 0.001 0.000 0.206 189 K C 1.945 178.548 176.600 0.006 0.000 1.050 189 K CA 1.557 57.851 56.287 0.011 0.000 0.935 189 K CB -0.031 32.474 32.500 0.009 0.000 0.715 189 K HN 0.213 nan 8.250 nan 0.000 0.439 190 A N 0.604 123.424 122.820 0.001 0.000 2.015 190 A HA -0.095 4.226 4.320 0.001 0.000 0.219 190 A C 1.957 179.539 177.584 -0.002 0.000 1.163 190 A CA 1.719 53.754 52.037 -0.004 0.000 0.646 190 A CB -0.492 18.501 19.000 -0.012 0.000 0.806 190 A HN 0.524 nan 8.150 nan 0.000 0.448 191 S N -1.607 114.094 115.700 0.002 0.000 2.575 191 S HA 0.190 4.660 4.470 0.001 0.000 0.215 191 S C 0.576 175.181 174.600 0.007 0.000 0.966 191 S CA 0.434 58.636 58.200 0.003 0.000 0.911 191 S CB -0.259 62.944 63.200 0.005 0.000 0.780 191 S HN 0.495 nan 8.310 nan 0.000 0.514 192 K N 0.522 120.928 120.400 0.009 0.000 3.167 192 K HA -0.147 4.174 4.320 0.001 0.000 0.272 192 K C 0.702 177.311 176.600 0.015 0.000 1.137 192 K CA 0.284 56.577 56.287 0.011 0.000 0.800 192 K CB -2.166 30.339 32.500 0.008 0.000 1.253 192 K HN 1.027 nan 8.250 nan 0.000 0.497 193 G N -0.811 108.001 108.800 0.019 0.000 2.144 193 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 193 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 193 G C 0.052 174.969 174.900 0.029 0.000 0.988 193 G CA 0.044 45.159 45.100 0.025 0.000 0.659 193 G HN 0.314 nan 8.290 nan 0.000 0.522 194 S N 1.640 117.356 115.700 0.026 0.000 2.568 194 S HA 0.439 4.909 4.470 0.001 0.000 0.282 194 S C -1.840 172.786 174.600 0.042 0.000 1.338 194 S CA -0.427 57.790 58.200 0.028 0.000 1.045 194 S CB 0.997 64.208 63.200 0.018 0.000 0.873 194 S HN 0.249 nan 8.310 nan 0.000 0.516 195 P HA 0.147 nan 4.420 nan 0.000 0.265 195 P C -1.161 176.181 177.300 0.071 0.000 1.193 195 P CA -0.083 63.058 63.100 0.067 0.000 0.765 195 P CB 0.387 32.135 31.700 0.081 0.000 0.823 196 V N 5.125 125.098 119.914 0.098 0.000 2.495 196 V HA 0.494 4.614 4.120 0.001 0.000 0.298 196 V C 0.438 176.625 176.094 0.155 0.000 1.031 196 V CA -0.531 61.855 62.300 0.143 0.000 0.871 196 V CB 1.256 33.219 31.823 0.234 0.000 0.988 196 V HN 0.417 nan 8.190 nan 0.000 0.432 197 I N 1.205 121.875 120.570 0.167 0.000 2.846 197 I HA 0.731 4.902 4.170 0.001 0.000 0.307 197 I C -1.485 174.842 176.117 0.350 0.000 1.053 197 I CA -0.788 60.629 61.300 0.195 0.000 1.050 197 I CB 2.331 40.380 38.000 0.083 0.000 1.239 197 I HN 0.471 nan 8.210 nan 0.000 0.439 198 F N 3.642 123.689 119.950 0.161 0.000 2.449 198 F HA 0.428 4.956 4.527 0.002 0.000 0.342 198 F C -0.563 175.356 175.800 0.199 0.000 1.127 198 F CA -1.210 56.920 58.000 0.217 0.000 0.975 198 F CB 1.135 40.227 39.000 0.153 0.000 1.146 198 F HN 0.561 nan 8.300 nan 0.000 0.444 199 D N 5.875 126.244 120.400 -0.052 0.000 2.494 199 D HA 0.060 4.701 4.640 0.001 0.000 0.217 199 D C 0.863 176.872 176.300 -0.486 0.000 1.153 199 D CA 0.211 54.106 54.000 -0.175 0.000 0.954 199 D CB 0.948 41.595 40.800 -0.255 0.000 1.034 199 D HN 0.474 nan 8.370 nan 0.000 0.518 200 V N 3.607 123.109 119.914 -0.685 0.000 2.548 200 V HA -0.160 3.961 4.120 0.001 0.000 0.249 200 V C 2.257 178.179 176.094 -0.287 0.000 1.055 200 V CA 2.530 64.392 62.300 -0.730 0.000 1.065 200 V CB -0.336 31.167 31.823 -0.534 0.000 0.681 200 V HN 0.737 nan 8.190 nan 0.000 0.462 201 T N -1.704 112.717 114.554 -0.221 0.000 2.821 201 T HA -0.246 4.105 4.350 0.001 0.000 0.267 201 T C 1.595 176.111 174.700 -0.308 0.000 1.046 201 T CA 2.073 64.017 62.100 -0.260 0.000 1.139 201 T CB -0.542 68.146 68.868 -0.300 0.000 0.871 201 T HN 0.760 nan 8.240 nan 0.000 0.454 202 H N -0.022 119.025 119.070 -0.039 0.000 2.551 202 H HA 0.356 4.912 4.556 0.001 0.000 0.266 202 H C 2.382 177.699 175.328 -0.019 0.000 0.964 202 H CA 0.657 56.684 56.048 -0.036 0.000 1.180 202 H CB 0.282 29.997 29.762 -0.077 0.000 1.408 202 H HN 0.333 nan 8.280 nan 0.000 0.563 203 S N 0.322 116.056 115.700 0.057 0.000 2.522 203 S HA 0.042 4.513 4.470 0.001 0.000 0.227 203 S C 0.957 175.612 174.600 0.092 0.000 0.986 203 S CA 0.405 58.666 58.200 0.101 0.000 0.929 203 S CB 0.143 63.449 63.200 0.175 0.000 0.769 203 S HN 0.299 nan 8.310 nan 0.000 0.529 204 L N 2.319 123.574 121.223 0.054 0.000 2.865 204 L HA 0.289 4.630 4.340 0.001 0.000 0.233 204 L C 0.282 177.187 176.870 0.058 0.000 1.320 204 L CA -0.185 54.687 54.840 0.053 0.000 1.225 204 L CB -0.742 41.331 42.059 0.024 0.000 1.542 204 L HN 0.263 nan 8.230 nan 0.000 0.432 219 A N 2.482 125.320 122.820 0.030 0.000 2.119 219 A HA -0.050 4.271 4.320 0.001 0.000 0.217 219 A C 0.858 178.472 177.584 0.050 0.000 1.153 219 A CA 1.184 53.243 52.037 0.037 0.000 0.692 219 A CB -0.010 19.008 19.000 0.030 0.000 0.799 219 A HN 0.687 nan 8.150 nan 0.000 0.458 220 Q N -0.822 119.009 119.800 0.053 0.000 2.280 220 Q HA 0.180 4.521 4.340 0.001 0.000 0.201 220 Q C 1.459 177.513 176.000 0.090 0.000 0.890 220 Q CA 0.165 56.007 55.803 0.064 0.000 0.947 220 Q CB 0.295 29.068 28.738 0.058 0.000 1.081 220 Q HN 0.425 nan 8.270 nan 0.000 0.502 221 V N -0.282 119.690 119.914 0.097 0.000 2.332 221 V HA -0.301 3.820 4.120 0.001 0.000 0.248 221 V C 1.877 178.122 176.094 0.252 0.000 1.055 221 V CA 2.338 64.721 62.300 0.138 0.000 1.038 221 V CB -0.841 31.037 31.823 0.091 0.000 0.651 221 V HN 0.427 nan 8.190 nan 0.000 0.450 222 T N 0.802 115.508 114.554 0.252 0.000 2.737 222 T HA -0.196 4.155 4.350 0.001 0.000 0.265 222 T C 1.818 176.540 174.700 0.036 0.000 1.038 222 T CA 1.738 63.945 62.100 0.178 0.000 1.144 222 T CB -0.314 68.621 68.868 0.112 0.000 0.866 222 T HN 0.864 nan 8.240 nan 0.000 0.434 223 E N 1.241 121.472 120.200 0.051 0.000 2.106 223 E HA -0.107 4.244 4.350 0.001 0.000 0.192 223 E C 2.281 178.918 176.600 0.060 0.000 0.984 223 E CA 0.849 57.266 56.400 0.028 0.000 0.806 223 E CB -0.499 29.218 29.700 0.029 0.000 0.750 223 E HN 0.338 nan 8.360 nan 0.000 0.458 224 L N 1.547 122.840 121.223 0.115 0.000 2.056 224 L HA -0.031 4.309 4.340 0.001 0.000 0.207 224 L C 2.511 179.556 176.870 0.292 0.000 1.078 224 L CA 2.062 57.019 54.840 0.195 0.000 0.749 224 L CB -0.624 41.571 42.059 0.226 0.000 0.901 224 L HN 0.216 nan 8.230 nan 0.000 0.433 225 A N -0.478 122.484 122.820 0.236 0.000 1.933 225 A HA -0.198 4.123 4.320 0.001 0.000 0.218 225 A C 2.399 180.012 177.584 0.048 0.000 1.175 225 A CA 1.653 53.820 52.037 0.216 0.000 0.628 225 A CB -0.525 18.593 19.000 0.197 0.000 0.814 225 A HN 0.500 nan 8.150 nan 0.000 0.444 226 R N -0.790 119.680 120.500 -0.050 0.000 2.092 226 R HA -0.085 4.256 4.340 0.001 0.000 0.231 226 R C 2.575 178.838 176.300 -0.061 0.000 1.119 226 R CA 1.348 57.385 56.100 -0.105 0.000 0.970 226 R CB -0.468 29.768 30.300 -0.106 0.000 0.864 226 R HN 0.537 nan 8.270 nan 0.000 0.440 227 S N -0.025 115.668 115.700 -0.011 0.000 2.383 227 S HA -0.113 4.358 4.470 0.001 0.000 0.229 227 S C 1.989 176.541 174.600 -0.081 0.000 1.030 227 S CA 1.511 59.697 58.200 -0.024 0.000 1.002 227 S CB -0.313 62.892 63.200 0.009 0.000 0.829 227 S HN 0.547 nan 8.310 nan 0.000 0.467 228 G N 1.199 109.953 108.800 -0.076 0.000 2.404 228 G HA2 -0.043 3.918 3.960 0.001 0.000 0.215 228 G HA3 -0.043 3.918 3.960 0.001 0.000 0.215 228 G C 1.397 176.127 174.900 -0.283 0.000 1.174 228 G CA 0.653 45.579 45.100 -0.291 0.000 0.780 228 G HN 0.509 nan 8.290 nan 0.000 0.537 229 L N 0.813 121.939 121.223 -0.161 0.000 2.201 229 L HA 0.003 4.344 4.340 0.001 0.000 0.212 229 L C 3.297 180.065 176.870 -0.171 0.000 1.105 229 L CA 0.692 55.406 54.840 -0.210 0.000 0.775 229 L CB -0.258 41.626 42.059 -0.291 0.000 0.913 229 L HN 0.308 nan 8.230 nan 0.000 0.440 230 A N -0.399 122.344 122.820 -0.129 0.000 2.070 230 A HA -0.118 4.203 4.320 0.001 0.000 0.220 230 A C 2.288 179.836 177.584 -0.060 0.000 1.159 230 A CA 1.288 53.282 52.037 -0.072 0.000 0.656 230 A CB -0.584 18.392 19.000 -0.039 0.000 0.800 230 A HN 0.221 nan 8.150 nan 0.000 0.453 231 V N -0.730 119.113 119.914 -0.119 0.000 2.407 231 V HA 0.122 4.242 4.120 0.001 0.000 0.248 231 V C 1.464 177.509 176.094 -0.082 0.000 1.055 231 V CA 1.352 63.591 62.300 -0.102 0.000 1.049 231 V CB -1.434 30.282 31.823 -0.179 0.000 0.662 231 V HN 1.307 nan 8.190 nan 0.000 0.455 232 G N 1.034 109.763 108.800 -0.119 0.000 2.721 232 G HA2 -0.089 3.871 3.960 0.001 0.000 0.462 232 G HA3 -0.089 3.871 3.960 0.001 0.000 0.462 232 G C -0.685 174.161 174.900 -0.091 0.000 1.062 232 G CA -0.093 44.966 45.100 -0.068 0.000 1.233 232 G HN 0.768 nan 8.290 nan 0.000 0.545 233 I N -1.445 119.061 120.570 -0.107 0.000 3.239 233 I HA 0.908 5.079 4.170 0.001 0.000 0.314 233 I C 1.019 177.157 176.117 0.036 0.000 1.126 233 I CA -1.121 60.122 61.300 -0.094 0.000 0.973 233 I CB 1.621 39.446 38.000 -0.291 0.000 1.252 233 I HN 0.509 nan 8.210 nan 0.000 0.463 234 A N 1.381 124.255 122.820 0.089 0.000 2.123 234 A HA 0.675 4.995 4.320 0.001 0.000 0.214 234 A C 0.952 178.712 177.584 0.293 0.000 1.152 234 A CA 0.897 53.035 52.037 0.169 0.000 0.728 234 A CB -0.640 18.452 19.000 0.152 0.000 0.814 234 A HN 1.254 nan 8.150 nan 0.000 0.464 235 G N -2.046 106.959 108.800 0.340 0.000 2.441 235 G HA2 0.484 4.445 3.960 0.001 0.000 0.294 235 G HA3 0.484 4.445 3.960 0.001 0.000 0.294 235 G C -2.069 173.123 174.900 0.487 0.000 1.393 235 G CA -0.365 45.067 45.100 0.553 0.000 0.796 235 G HN 0.631 nan 8.290 nan 0.000 0.494 236 L N -0.351 121.242 121.223 0.617 0.000 2.408 236 L HA 0.884 5.225 4.340 0.001 0.000 0.268 236 L C -1.733 175.446 176.870 0.515 0.000 0.986 236 L CA -1.007 54.109 54.840 0.461 0.000 0.820 236 L CB 1.930 44.217 42.059 0.379 0.000 1.303 236 L HN 0.552 nan 8.230 nan 0.000 0.411 237 F N 5.653 125.710 119.950 0.178 0.000 2.411 237 F HA 0.742 5.270 4.527 0.001 0.000 0.352 237 F C -1.337 174.482 175.800 0.033 0.000 1.123 237 F CA -0.516 57.556 58.000 0.119 0.000 1.044 237 F CB 1.457 40.466 39.000 0.015 0.000 1.135 237 F HN 0.479 nan 8.300 nan 0.000 0.461 238 L N 5.383 126.588 121.223 -0.030 0.000 2.422 238 L HA 0.531 4.872 4.340 0.001 0.000 0.264 238 L C -1.483 175.318 176.870 -0.115 0.000 0.984 238 L CA -0.245 54.573 54.840 -0.037 0.000 0.819 238 L CB 2.344 44.414 42.059 0.019 0.000 1.330 238 L HN 0.628 nan 8.230 nan 0.000 0.410 239 E N 2.934 123.080 120.200 -0.090 0.000 2.199 239 E HA 0.831 5.182 4.350 0.001 0.000 0.269 239 E C -1.278 175.316 176.600 -0.010 0.000 0.899 239 E CA -0.876 55.493 56.400 -0.051 0.000 0.772 239 E CB 2.113 31.781 29.700 -0.054 0.000 1.155 239 E HN 0.759 nan 8.360 nan 0.000 0.408 240 A N 2.732 125.601 122.820 0.082 0.000 2.527 240 A HA 0.677 4.998 4.320 0.001 0.000 0.293 240 A C -1.558 176.116 177.584 0.151 0.000 1.117 240 A CA -0.532 51.539 52.037 0.056 0.000 0.723 240 A CB 1.890 20.871 19.000 -0.031 0.000 1.313 240 A HN 0.662 nan 8.150 nan 0.000 0.411 241 H N 0.067 119.133 119.070 -0.007 0.000 3.046 241 H HA 0.343 4.899 4.556 0.001 0.000 0.363 241 H C -2.539 172.786 175.328 -0.005 0.000 1.203 241 H CA -1.234 54.823 56.048 0.016 0.000 1.169 241 H CB 2.599 32.371 29.762 0.016 0.000 1.851 241 H HN 0.297 nan 8.280 nan 0.000 0.546 242 P HA -0.073 nan 4.420 nan 0.000 0.216 242 P C -0.070 177.315 177.300 0.142 0.000 1.150 242 P CA 1.188 64.304 63.100 0.027 0.000 0.837 242 P CB 0.464 32.129 31.700 -0.058 0.000 0.786 243 N N -1.783 117.134 118.700 0.362 0.000 2.750 243 N HA 0.155 4.896 4.740 0.001 0.000 0.253 243 N C -2.292 173.271 175.510 0.089 0.000 1.408 243 N CA -1.204 51.969 53.050 0.205 0.000 0.780 243 N CB 1.503 40.081 38.487 0.151 0.000 1.191 243 N HN -0.061 nan 8.380 nan 0.000 0.511 244 P HA -0.147 nan 4.420 nan 0.000 0.217 244 P C 1.045 178.234 177.300 -0.185 0.000 1.151 244 P CA 1.293 64.298 63.100 -0.158 0.000 0.849 244 P CB 0.413 32.079 31.700 -0.057 0.000 0.787 245 N N -0.924 117.720 118.700 -0.093 0.000 2.453 245 N HA -0.112 4.629 4.740 0.001 0.000 0.183 245 N C 1.359 176.821 175.510 -0.081 0.000 1.041 245 N CA 0.918 53.925 53.050 -0.072 0.000 0.900 245 N CB -0.093 38.374 38.487 -0.033 0.000 0.961 245 N HN 0.420 nan 8.380 nan 0.000 0.443 246 Q N 0.026 119.767 119.800 -0.098 0.000 2.247 246 Q HA 0.293 4.634 4.340 0.001 0.000 0.211 246 Q C 0.167 176.099 176.000 -0.114 0.000 0.861 246 Q CA -0.371 55.393 55.803 -0.064 0.000 0.949 246 Q CB 0.758 29.499 28.738 0.005 0.000 1.115 246 Q HN 0.176 nan 8.270 nan 0.000 0.507 247 A N 1.318 123.939 122.820 -0.331 0.000 2.587 247 A HA -0.113 4.208 4.320 0.001 0.000 0.235 247 A C 0.776 178.302 177.584 -0.098 0.000 1.044 247 A CA 0.431 52.253 52.037 -0.358 0.000 0.754 247 A CB 0.348 19.013 19.000 -0.559 0.000 0.968 247 A HN 0.254 nan 8.150 nan 0.000 0.509 248 K N 0.775 121.160 120.400 -0.024 0.000 2.057 248 K HA -0.106 4.215 4.320 0.001 0.000 0.207 248 K C 0.259 176.898 176.600 0.064 0.000 1.049 248 K CA 1.250 57.509 56.287 -0.046 0.000 0.931 248 K CB -0.197 32.142 32.500 -0.268 0.000 0.714 248 K HN 0.739 nan 8.250 nan 0.000 0.440 249 C N 2.654 122.022 119.300 0.113 0.000 2.350 249 C HA 0.178 4.639 4.460 0.001 0.000 0.348 249 C C -0.537 174.477 174.990 0.040 0.000 1.260 249 C CA -1.564 57.522 59.018 0.113 0.000 1.966 249 C CB 0.423 28.255 27.740 0.153 0.000 2.380 249 C HN 0.399 nan 8.230 nan 0.000 0.535 250 D N 2.352 122.775 120.400 0.037 0.000 2.502 250 D HA 0.255 4.895 4.640 0.001 0.000 0.249 250 D C 0.458 176.767 176.300 0.015 0.000 1.188 250 D CA 0.682 54.691 54.000 0.015 0.000 0.890 250 D CB 0.390 41.208 40.800 0.029 0.000 1.140 250 D HN 0.884 nan 8.370 nan 0.000 0.505 251 G N 2.843 111.630 108.800 -0.021 0.000 4.040 251 G HA2 0.287 4.248 3.960 0.001 0.000 0.328 251 G HA3 0.287 4.248 3.960 0.001 0.000 0.328 251 G C -1.453 173.424 174.900 -0.037 0.000 1.503 251 G CA -0.898 44.188 45.100 -0.023 0.000 0.909 251 G HN 0.199 nan 8.290 nan 0.000 0.495 252 P HA -0.037 nan 4.420 nan 0.000 0.221 252 P C 1.319 178.607 177.300 -0.020 0.000 1.150 252 P CA 0.868 63.960 63.100 -0.013 0.000 0.800 252 P CB 0.701 32.405 31.700 0.006 0.000 0.787 253 S N -1.528 114.153 115.700 -0.032 0.000 2.554 253 S HA 0.438 4.908 4.470 0.001 0.000 0.226 253 S C 0.733 175.288 174.600 -0.074 0.000 0.980 253 S CA -0.446 57.724 58.200 -0.049 0.000 0.939 253 S CB -0.602 62.562 63.200 -0.058 0.000 0.832 253 S HN 0.164 nan 8.310 nan 0.000 0.486 254 A N 1.525 124.306 122.820 -0.064 0.000 2.477 254 A HA 0.489 4.809 4.320 0.001 0.000 0.246 254 A C -0.169 177.377 177.584 -0.063 0.000 1.078 254 A CA -0.217 51.785 52.037 -0.059 0.000 0.770 254 A CB 0.040 19.029 19.000 -0.019 0.000 1.011 254 A HN 0.512 nan 8.150 nan 0.000 0.494 255 L N 4.420 125.585 121.223 -0.098 0.000 2.349 255 L HA 0.436 4.777 4.340 0.001 0.000 0.275 255 L C -2.085 174.740 176.870 -0.075 0.000 1.115 255 L CA -1.638 53.129 54.840 -0.123 0.000 0.820 255 L CB 0.667 42.569 42.059 -0.262 0.000 1.135 255 L HN 0.406 nan 8.230 nan 0.000 0.445 256 P HA -0.029 nan 4.420 nan 0.000 0.264 256 P C 0.529 177.789 177.300 -0.066 0.000 1.193 256 P CA -0.152 62.931 63.100 -0.029 0.000 0.763 256 P CB 0.578 32.266 31.700 -0.020 0.000 0.810 257 L N 3.883 125.070 121.223 -0.061 0.000 2.127 257 L HA -0.221 4.120 4.340 0.001 0.000 0.211 257 L C 2.182 178.978 176.870 -0.124 0.000 1.089 257 L CA 2.337 57.106 54.840 -0.120 0.000 0.757 257 L CB -1.299 40.706 42.059 -0.091 0.000 0.899 257 L HN 0.412 nan 8.230 nan 0.000 0.434 258 S N -1.540 114.116 115.700 -0.073 0.000 2.447 258 S HA -0.043 4.427 4.470 0.001 0.000 0.233 258 S C 1.888 176.457 174.600 -0.052 0.000 1.006 258 S CA 0.626 58.791 58.200 -0.058 0.000 0.957 258 S CB -0.586 62.595 63.200 -0.032 0.000 0.773 258 S HN 0.391 nan 8.310 nan 0.000 0.507 259 A N 1.016 123.803 122.820 -0.054 0.000 2.218 259 A HA 0.446 4.766 4.320 0.001 0.000 0.209 259 A C 1.970 179.546 177.584 -0.013 0.000 1.168 259 A CA -0.014 52.011 52.037 -0.019 0.000 0.804 259 A CB -0.581 18.417 19.000 -0.004 0.000 0.834 259 A HN 0.507 nan 8.150 nan 0.000 0.482 260 L N -0.631 120.533 121.223 -0.099 0.000 2.012 260 L HA -0.248 4.093 4.340 0.001 0.000 0.210 260 L C 2.634 179.498 176.870 -0.010 0.000 1.073 260 L CA 2.121 56.887 54.840 -0.123 0.000 0.748 260 L CB -0.278 41.581 42.059 -0.334 0.000 0.891 260 L HN 0.616 nan 8.230 nan 0.000 0.431 261 E N -0.377 119.804 120.200 -0.032 0.000 2.077 261 E HA -0.188 4.163 4.350 0.001 0.000 0.193 261 E C 2.085 178.708 176.600 0.037 0.000 0.989 261 E CA 1.120 57.517 56.400 -0.005 0.000 0.800 261 E CB -0.135 29.550 29.700 -0.025 0.000 0.746 261 E HN 0.500 nan 8.360 nan 0.000 0.452 262 G N 0.307 109.135 108.800 0.047 0.000 2.402 262 G HA2 -0.279 3.682 3.960 0.001 0.000 0.216 262 G HA3 -0.279 3.682 3.960 0.001 0.000 0.216 262 G C 1.355 176.301 174.900 0.077 0.000 1.162 262 G CA 0.562 45.692 45.100 0.049 0.000 0.777 262 G HN 0.359 nan 8.290 nan 0.000 0.539 263 F N 1.199 121.136 119.950 -0.022 0.000 2.075 263 F HA -0.097 4.431 4.527 0.002 0.000 0.297 263 F C 2.700 178.510 175.800 0.016 0.000 1.113 263 F CA 1.556 59.551 58.000 -0.008 0.000 1.218 263 F CB -0.124 38.867 39.000 -0.015 0.000 0.984 263 F HN -0.004 nan 8.300 nan 0.000 0.472 264 V N -0.644 119.444 119.914 0.289 0.000 2.515 264 V HA -0.264 3.857 4.120 0.001 0.000 0.250 264 V C 2.556 178.712 176.094 0.103 0.000 1.058 264 V CA 1.808 64.249 62.300 0.235 0.000 1.064 264 V CB -0.917 31.044 31.823 0.230 0.000 0.675 264 V HN 0.511 nan 8.190 nan 0.000 0.461 265 S N -1.226 114.503 115.700 0.047 0.000 2.368 265 S HA -0.148 4.323 4.470 0.001 0.000 0.225 265 S C 1.282 175.865 174.600 -0.028 0.000 1.030 265 S CA 1.035 59.244 58.200 0.015 0.000 0.999 265 S CB -0.122 63.081 63.200 0.005 0.000 0.844 265 S HN 0.708 nan 8.310 nan 0.000 0.459 269 A N 1.960 124.774 122.820 -0.009 0.000 1.898 269 A HA -0.028 4.293 4.320 0.001 0.000 0.216 269 A C 1.869 179.408 177.584 -0.074 0.000 1.181 269 A CA 1.160 53.173 52.037 -0.040 0.000 0.620 269 A CB -0.323 18.650 19.000 -0.044 0.000 0.819 269 A HN 0.261 nan 8.150 nan 0.000 0.442 270 I N 0.228 120.737 120.570 -0.101 0.000 2.202 270 I HA -0.199 3.972 4.170 0.001 0.000 0.242 270 I C 2.221 178.256 176.117 -0.137 0.000 1.091 270 I CA 2.200 63.425 61.300 -0.124 0.000 1.368 270 I CB -1.305 36.604 38.000 -0.152 0.000 1.058 270 I HN 0.438 nan 8.210 nan 0.000 0.410 271 D N 1.007 121.331 120.400 -0.127 0.000 2.097 271 D HA -0.224 4.417 4.640 0.001 0.000 0.195 271 D C 1.700 177.963 176.300 -0.061 0.000 0.989 271 D CA 1.515 55.467 54.000 -0.079 0.000 0.827 271 D CB 0.092 40.916 40.800 0.040 0.000 0.966 271 D HN 0.161 nan 8.370 nan 0.000 0.456 272 D N 0.083 120.461 120.400 -0.036 0.000 2.133 272 D HA -0.164 4.477 4.640 0.001 0.000 0.195 272 D C 2.160 178.356 176.300 -0.174 0.000 0.997 272 D CA 0.437 54.397 54.000 -0.067 0.000 0.840 272 D CB -0.447 40.328 40.800 -0.042 0.000 0.947 272 D HN 0.282 nan 8.370 nan 0.000 0.452 273 L N 0.466 121.551 121.223 -0.230 0.000 1.994 273 L HA -0.180 4.161 4.340 0.001 0.000 0.208 273 L C 2.334 178.715 176.870 -0.816 0.000 1.071 273 L CA 1.115 55.695 54.840 -0.432 0.000 0.745 273 L CB -0.238 41.626 42.059 -0.324 0.000 0.892 273 L HN -0.053 nan 8.230 nan 0.000 0.431 274 V N 0.118 119.702 119.914 -0.551 0.000 2.332 274 V HA -0.283 3.838 4.120 0.001 0.000 0.248 274 V C 2.516 178.437 176.094 -0.289 0.000 1.055 274 V CA 1.626 63.658 62.300 -0.446 0.000 1.038 274 V CB -0.609 31.135 31.823 -0.132 0.000 0.651 274 V HN 0.421 nan 8.190 nan 0.000 0.450 275 K N 0.685 120.968 120.400 -0.195 0.000 2.365 275 K HA -0.048 4.273 4.320 0.001 0.000 0.199 275 K C 2.307 178.849 176.600 -0.096 0.000 1.045 275 K CA 1.417 57.649 56.287 -0.091 0.000 0.962 275 K CB -0.370 32.105 32.500 -0.042 0.000 0.759 275 K HN 0.686 nan 8.250 nan 0.000 0.469 276 S N -0.034 115.547 115.700 -0.198 0.000 2.470 276 S HA 0.023 4.494 4.470 0.001 0.000 0.225 276 S C 0.690 175.285 174.600 -0.007 0.000 1.006 276 S CA -0.254 57.869 58.200 -0.129 0.000 0.934 276 S CB -0.288 62.810 63.200 -0.170 0.000 0.778 276 S HN -0.038 nan 8.310 nan 0.000 0.517 277 F N 4.250 124.199 119.950 -0.002 0.000 2.538 277 F HA 0.435 4.963 4.527 0.001 0.000 0.371 277 F C -1.911 173.888 175.800 -0.002 0.000 1.087 277 F CA -3.029 54.968 58.000 -0.004 0.000 1.250 277 F CB -0.624 38.372 39.000 -0.007 0.000 1.110 277 F HN 0.106 nan 8.300 nan 0.000 0.570 278 P HA 0.028 nan 4.420 nan 0.000 0.271 278 P C -0.334 177.015 177.300 0.082 0.000 1.216 278 P CA -0.438 62.722 63.100 0.100 0.000 0.776 278 P CB 0.439 32.177 31.700 0.064 0.000 0.881 279 E N 1.774 122.009 120.200 0.059 0.000 2.415 279 E HA 0.035 4.386 4.350 0.001 0.000 0.263 279 E C -0.958 175.651 176.600 0.015 0.000 0.995 279 E CA -0.415 56.010 56.400 0.041 0.000 0.915 279 E CB 0.228 29.948 29.700 0.033 0.000 0.951 279 E HN 0.278 nan 8.360 nan 0.000 0.449 280 L N 5.943 127.166 121.223 -0.000 0.000 2.272 280 L HA 0.217 4.558 4.340 0.001 0.000 0.284 280 L C -0.705 176.157 176.870 -0.013 0.000 1.045 280 L CA -0.286 54.542 54.840 -0.020 0.000 0.842 280 L CB 1.020 43.048 42.059 -0.050 0.000 1.224 280 L HN 0.476 nan 8.230 nan 0.000 0.430 281 D N 2.974 123.370 120.400 -0.008 0.000 2.343 281 D HA 0.271 4.912 4.640 0.001 0.000 0.255 281 D C -0.056 176.238 176.300 -0.010 0.000 1.187 281 D CA 0.176 54.173 54.000 -0.005 0.000 0.875 281 D CB 0.926 41.725 40.800 -0.002 0.000 1.136 281 D HN 0.646 nan 8.370 nan 0.000 0.469 282 T N 0.000 114.548 114.554 -0.010 0.000 3.816 282 T HA 0.000 4.351 4.350 0.001 0.000 0.228 282 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 282 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658