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 1udx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFQDVLVITV AAGRGGDGAV SFRREKFVPK GGPDGGDGGR GGSVYLRARG DATA SEQUENCE SVDSLSRLSK RTYKAEDGEH GRGSQQHGRG GEDLVIEVPR GTRVFDADTG DATA SEQUENCE ELLADLTEEG QTVLVARGGA GGRGNMHFVS PTRQAPRFAE AGEEGEKRRL DATA SEQUENCE RLELMLIADV GLVGYPNAGK SSLLAAMTRA HPKIAPYPFT TLSPNLGVVE DATA SEQUENCE VSEEERFTLA DIPGIIEGAS EGKGLGLEFL RHIARTRVLL YVLDAADEPL DATA SEQUENCE KTLETLRKEV GAYDPALLRR PSLVALNKVD LLEEEAVKAL ADALAREGLA DATA SEQUENCE VLPVSALTGA GLPALKEALH ALVRSTPPPE MPKPVPXXXX QAGVEVVPVA DATA SEQUENCE EGVYEVRAPE VERYLARIKG DLMEAAGYLQ EVFRRQGVEA ALRAKGVRAG DATA SEQUENCE DLVRIGGLEF EYIPEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 F N 2.572 122.474 119.950 -0.081 0.000 2.187 2 F HA 0.167 4.694 4.527 -0.000 0.000 0.295 2 F C 0.731 176.506 175.800 -0.042 0.000 1.091 2 F CA 1.589 59.545 58.000 -0.074 0.000 1.308 2 F CB 0.374 39.322 39.000 -0.086 0.000 1.030 2 F HN 0.651 nan 8.300 nan 0.000 0.487 3 Q N 0.640 120.396 119.800 -0.075 0.000 2.339 3 Q HA 0.208 4.548 4.340 -0.000 0.000 0.268 3 Q C -0.419 175.540 176.000 -0.070 0.000 1.027 3 Q CA -0.214 55.499 55.803 -0.150 0.000 0.759 3 Q CB 1.146 29.869 28.738 -0.026 0.000 1.244 3 Q HN 0.398 nan 8.270 nan 0.000 0.464 4 D N 1.639 121.983 120.400 -0.094 0.000 2.360 4 D HA 0.147 4.787 4.640 -0.000 0.000 0.210 4 D C -0.253 176.014 176.300 -0.055 0.000 1.047 4 D CA 0.142 54.103 54.000 -0.065 0.000 0.854 4 D CB 0.608 41.366 40.800 -0.069 0.000 0.936 4 D HN 0.206 nan 8.370 nan 0.000 0.514 5 V N 0.447 120.327 119.914 -0.057 0.000 2.808 5 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 5 V C -1.450 174.626 176.094 -0.029 0.000 1.099 5 V CA -0.923 61.353 62.300 -0.040 0.000 0.920 5 V CB 2.255 34.047 31.823 -0.052 0.000 1.014 5 V HN 0.156 nan 8.190 nan 0.000 0.425 6 L N 4.569 125.788 121.223 -0.008 0.000 2.612 6 L HA 0.750 5.090 4.340 -0.000 0.000 0.256 6 L C -1.509 175.372 176.870 0.019 0.000 0.949 6 L CA -0.181 54.663 54.840 0.007 0.000 0.867 6 L CB 2.354 44.425 42.059 0.021 0.000 1.417 6 L HN 0.411 nan 8.230 nan 0.000 0.414 7 V N 5.099 125.028 119.914 0.025 0.000 2.417 7 V HA 0.624 4.744 4.120 -0.000 0.000 0.291 7 V C 0.057 176.183 176.094 0.054 0.000 1.024 7 V CA -0.361 61.958 62.300 0.032 0.000 0.861 7 V CB 1.395 33.231 31.823 0.022 0.000 0.985 7 V HN 0.719 nan 8.190 nan 0.000 0.436 8 I N 1.567 122.173 120.570 0.061 0.000 2.957 8 I HA 0.831 5.001 4.170 -0.000 0.000 0.310 8 I C -0.357 175.818 176.117 0.097 0.000 1.063 8 I CA -0.504 60.861 61.300 0.108 0.000 1.033 8 I CB 2.725 40.801 38.000 0.126 0.000 1.230 8 I HN 0.411 nan 8.210 nan 0.000 0.447 9 T N 3.354 117.996 114.554 0.147 0.000 2.792 9 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 9 T C -0.371 174.424 174.700 0.158 0.000 0.990 9 T CA -0.557 61.610 62.100 0.112 0.000 0.960 9 T CB 1.640 70.557 68.868 0.081 0.000 0.939 9 T HN 0.669 nan 8.240 nan 0.000 0.439 10 V N -0.104 119.867 119.914 0.096 0.000 2.864 10 V HA 1.057 5.177 4.120 -0.000 0.000 0.314 10 V C -0.750 175.379 176.094 0.058 0.000 1.073 10 V CA -1.365 60.992 62.300 0.096 0.000 0.956 10 V CB 1.589 33.430 31.823 0.030 0.000 1.023 10 V HN 1.116 nan 8.190 nan 0.000 0.435 11 A N 2.421 125.278 122.820 0.061 0.000 2.442 11 A HA 0.946 5.266 4.320 -0.000 0.000 0.284 11 A C -0.001 177.601 177.584 0.031 0.000 1.058 11 A CA -0.127 51.932 52.037 0.037 0.000 0.738 11 A CB 1.072 20.095 19.000 0.038 0.000 1.242 11 A HN 2.272 nan 8.150 nan 0.000 0.421 12 A N 1.431 124.258 122.820 0.011 0.000 2.310 12 A HA 0.680 4.999 4.320 -0.000 0.000 0.260 12 A C 0.889 178.485 177.584 0.021 0.000 1.112 12 A CA 0.313 52.354 52.037 0.006 0.000 0.804 12 A CB 0.027 19.017 19.000 -0.016 0.000 1.081 12 A HN 1.968 nan 8.150 nan 0.000 0.499 13 G N -0.577 108.238 108.800 0.025 0.000 2.444 13 G HA2 0.470 4.430 3.960 -0.000 0.000 0.268 13 G HA3 0.470 4.430 3.960 -0.000 0.000 0.268 13 G C 0.176 175.094 174.900 0.030 0.000 1.203 13 G CA -0.581 44.537 45.100 0.031 0.000 0.835 13 G HN 0.895 nan 8.290 nan 0.000 0.543 14 R N 1.266 121.785 120.500 0.032 0.000 2.438 14 R HA 0.382 4.722 4.340 -0.000 0.000 0.287 14 R C 0.909 177.233 176.300 0.040 0.000 1.077 14 R CA -0.092 56.028 56.100 0.034 0.000 1.034 14 R CB 0.308 30.627 30.300 0.032 0.000 0.993 14 R HN 0.553 nan 8.270 nan 0.000 0.459 15 G N 1.757 110.583 108.800 0.043 0.000 2.636 15 G HA2 0.281 4.241 3.960 -0.000 0.000 0.246 15 G HA3 0.281 4.241 3.960 -0.000 0.000 0.246 15 G C -0.204 174.730 174.900 0.057 0.000 1.216 15 G CA -0.365 44.764 45.100 0.047 0.000 0.854 15 G HN 0.749 nan 8.290 nan 0.000 0.572 16 G N -0.140 108.698 108.800 0.063 0.000 2.444 16 G HA2 0.427 4.387 3.960 -0.000 0.000 0.268 16 G HA3 0.427 4.387 3.960 -0.000 0.000 0.268 16 G C -0.451 174.506 174.900 0.094 0.000 1.203 16 G CA -0.426 44.727 45.100 0.089 0.000 0.835 16 G HN 0.484 nan 8.290 nan 0.000 0.543 17 D N 0.172 120.640 120.400 0.112 0.000 2.414 17 D HA 0.368 5.008 4.640 -0.000 0.000 0.242 17 D C 1.020 177.388 176.300 0.113 0.000 1.129 17 D CA 0.418 54.479 54.000 0.101 0.000 0.885 17 D CB 1.261 42.110 40.800 0.082 0.000 1.198 17 D HN 0.440 nan 8.370 nan 0.000 0.437 18 G N 0.031 108.891 108.800 0.100 0.000 2.503 18 G HA2 0.499 4.459 3.960 -0.000 0.000 0.257 18 G HA3 0.499 4.459 3.960 -0.000 0.000 0.257 18 G C -0.456 174.490 174.900 0.077 0.000 1.214 18 G CA -0.414 44.741 45.100 0.092 0.000 0.839 18 G HN 0.520 nan 8.290 nan 0.000 0.559 19 A N 0.507 123.354 122.820 0.045 0.000 2.306 19 A HA 0.619 4.939 4.320 -0.000 0.000 0.314 19 A C -0.328 177.223 177.584 -0.055 0.000 1.164 19 A CA -0.483 51.562 52.037 0.013 0.000 0.822 19 A CB 1.511 20.511 19.000 -0.001 0.000 1.130 19 A HN 0.824 nan 8.150 nan 0.000 0.496 20 V N 2.444 122.312 119.914 -0.076 0.000 2.294 20 V HA 0.559 4.679 4.120 -0.000 0.000 0.272 20 V C 0.277 176.210 176.094 -0.268 0.000 1.027 20 V CA 0.060 62.250 62.300 -0.184 0.000 0.823 20 V CB 0.459 32.237 31.823 -0.075 0.000 1.030 20 V HN 0.956 nan 8.190 nan 0.000 0.457 21 S N 5.085 120.492 115.700 -0.488 0.000 2.588 21 S HA 0.886 5.356 4.470 -0.000 0.000 0.275 21 S C -1.483 172.654 174.600 -0.771 0.000 1.130 21 S CA -0.399 57.547 58.200 -0.424 0.000 0.855 21 S CB 1.621 64.709 63.200 -0.188 0.000 1.116 21 S HN 0.320 nan 8.310 nan 0.000 0.472 22 F N 1.634 121.576 119.950 -0.014 0.000 2.569 22 F HA 0.562 5.089 4.527 0.000 0.000 0.312 22 F C 0.537 176.328 175.800 -0.015 0.000 1.109 22 F CA -1.078 56.913 58.000 -0.016 0.000 0.919 22 F CB 1.422 40.413 39.000 -0.014 0.000 1.211 22 F HN 0.358 nan 8.300 nan 0.000 0.446 23 R N 1.509 122.100 120.500 0.151 0.000 2.623 23 R HA 0.270 4.610 4.340 -0.000 0.000 0.271 23 R C -0.336 176.015 176.300 0.085 0.000 1.043 23 R CA -0.152 55.997 56.100 0.082 0.000 1.083 23 R CB 0.513 30.848 30.300 0.058 0.000 0.974 23 R HN 0.505 nan 8.270 nan 0.000 0.436 24 R N 1.987 122.517 120.500 0.050 0.000 2.468 24 R HA 0.209 4.549 4.340 -0.000 0.000 0.302 24 R C -1.045 175.262 176.300 0.010 0.000 1.041 24 R CA -0.145 55.973 56.100 0.031 0.000 0.899 24 R CB 0.884 31.199 30.300 0.026 0.000 1.167 24 R HN 0.570 nan 8.270 nan 0.000 0.483 25 E N 2.403 122.607 120.200 0.008 0.000 2.212 25 E HA 0.172 4.522 4.350 -0.000 0.000 0.268 25 E C -0.059 176.515 176.600 -0.044 0.000 0.902 25 E CA -0.707 55.697 56.400 0.006 0.000 0.779 25 E CB 2.310 32.038 29.700 0.046 0.000 1.172 25 E HN 0.403 nan 8.360 nan 0.000 0.409 26 K N 1.956 122.292 120.400 -0.106 0.000 2.242 26 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 26 K C 0.210 176.453 176.600 -0.596 0.000 1.045 26 K CA 1.591 57.666 56.287 -0.353 0.000 0.930 26 K CB 0.048 32.291 32.500 -0.429 0.000 0.726 26 K HN 0.460 nan 8.250 nan 0.000 0.462 27 F N -0.191 119.760 119.950 0.001 0.000 2.814 27 F HA 0.207 4.733 4.527 -0.000 0.000 0.326 27 F C -0.842 174.957 175.800 -0.002 0.000 1.159 27 F CA -0.805 57.195 58.000 -0.001 0.000 1.234 27 F CB 1.624 40.624 39.000 -0.001 0.000 1.016 27 F HN -0.311 nan 8.300 nan 0.000 0.510 28 V N 1.210 121.184 119.914 0.100 0.000 2.327 28 V HA 0.200 4.320 4.120 -0.000 0.000 0.272 28 V C -1.587 174.522 176.094 0.024 0.000 1.019 28 V CA -1.400 60.940 62.300 0.067 0.000 0.814 28 V CB 1.216 33.075 31.823 0.059 0.000 1.040 28 V HN -0.008 nan 8.190 nan 0.000 0.440 29 P HA -0.188 nan 4.420 nan 0.000 0.219 29 P C 0.348 177.629 177.300 -0.032 0.000 1.151 29 P CA 1.357 64.451 63.100 -0.010 0.000 0.850 29 P CB 0.172 31.870 31.700 -0.003 0.000 0.784 30 K N -0.907 119.478 120.400 -0.024 0.000 2.670 30 K HA 0.481 4.801 4.320 -0.000 0.000 0.274 30 K C -0.456 176.141 176.600 -0.006 0.000 1.068 30 K CA -0.231 56.027 56.287 -0.049 0.000 0.967 30 K CB 0.457 32.898 32.500 -0.099 0.000 1.297 30 K HN -0.053 nan 8.250 nan 0.000 0.477 31 G N 1.384 110.205 108.800 0.035 0.000 2.562 31 G HA2 0.504 4.464 3.960 -0.000 0.000 0.275 31 G HA3 0.504 4.464 3.960 -0.000 0.000 0.275 31 G C 0.125 175.105 174.900 0.133 0.000 1.196 31 G CA -0.315 44.829 45.100 0.073 0.000 0.908 31 G HN 0.643 nan 8.290 nan 0.000 0.524 32 G N -0.492 108.379 108.800 0.119 0.000 2.683 32 G HA2 0.439 4.399 3.960 -0.000 0.000 0.260 32 G HA3 0.439 4.399 3.960 -0.000 0.000 0.260 32 G C -2.443 172.582 174.900 0.208 0.000 1.238 32 G CA -0.795 44.396 45.100 0.151 0.000 0.934 32 G HN 0.488 nan 8.290 nan 0.000 0.534 33 P HA 0.074 nan 4.420 nan 0.000 0.264 33 P C -0.187 177.032 177.300 -0.135 0.000 1.183 33 P CA 0.446 63.487 63.100 -0.098 0.000 0.763 33 P CB 0.933 32.577 31.700 -0.094 0.000 0.807 34 D N 1.842 122.089 120.400 -0.256 0.000 2.479 34 D HA 0.086 4.726 4.640 -0.000 0.000 0.216 34 D C 0.787 176.984 176.300 -0.172 0.000 1.110 34 D CA 0.147 54.050 54.000 -0.161 0.000 0.841 34 D CB 0.030 40.761 40.800 -0.115 0.000 1.040 34 D HN 0.374 nan 8.370 nan 0.000 0.505 35 G N 0.305 108.968 108.800 -0.228 0.000 2.272 35 G HA2 0.411 4.371 3.960 -0.000 0.000 0.247 35 G HA3 0.411 4.371 3.960 -0.000 0.000 0.247 35 G C 0.563 175.412 174.900 -0.085 0.000 1.272 35 G CA 0.274 45.281 45.100 -0.156 0.000 0.921 35 G HN 0.167 nan 8.290 nan 0.000 0.495 36 G N 1.462 110.224 108.800 -0.063 0.000 2.488 36 G HA2 0.504 4.463 3.960 -0.000 0.000 0.318 36 G HA3 0.504 4.463 3.960 -0.000 0.000 0.318 36 G C -0.635 174.329 174.900 0.106 0.000 1.188 36 G CA -0.662 44.439 45.100 0.001 0.000 0.944 36 G HN 0.520 nan 8.290 nan 0.000 0.495 37 D N -0.483 120.096 120.400 0.299 0.000 2.304 37 D HA 0.447 5.087 4.640 -0.000 0.000 0.247 37 D C 0.884 177.229 176.300 0.075 0.000 1.089 37 D CA 0.155 54.214 54.000 0.097 0.000 0.910 37 D CB 1.457 42.196 40.800 -0.102 0.000 1.199 37 D HN 0.457 nan 8.370 nan 0.000 0.426 38 G N -0.265 108.559 108.800 0.040 0.000 2.572 38 G HA2 0.498 4.458 3.960 -0.000 0.000 0.261 38 G HA3 0.498 4.458 3.960 -0.000 0.000 0.261 38 G C 0.316 175.229 174.900 0.022 0.000 1.197 38 G CA -0.587 44.539 45.100 0.044 0.000 0.870 38 G HN 0.400 nan 8.290 nan 0.000 0.548 39 G N -0.716 108.100 108.800 0.027 0.000 2.476 39 G HA2 0.484 4.444 3.960 -0.000 0.000 0.286 39 G HA3 0.484 4.444 3.960 -0.000 0.000 0.286 39 G C 0.090 175.003 174.900 0.022 0.000 1.177 39 G CA -0.735 44.375 45.100 0.017 0.000 0.870 39 G HN 0.675 nan 8.290 nan 0.000 0.528 40 R N 0.066 120.575 120.500 0.014 0.000 2.543 40 R HA 0.375 4.715 4.340 -0.000 0.000 0.277 40 R C 0.926 177.244 176.300 0.030 0.000 1.074 40 R CA 0.164 56.276 56.100 0.020 0.000 1.076 40 R CB 0.302 30.611 30.300 0.015 0.000 0.993 40 R HN 0.568 nan 8.270 nan 0.000 0.459 41 G N 1.431 110.251 108.800 0.033 0.000 2.503 41 G HA2 0.330 4.289 3.960 -0.000 0.000 0.257 41 G HA3 0.330 4.289 3.960 -0.000 0.000 0.257 41 G C -0.150 174.773 174.900 0.038 0.000 1.214 41 G CA -0.394 44.728 45.100 0.036 0.000 0.839 41 G HN 0.753 nan 8.290 nan 0.000 0.559 42 G N -0.052 108.775 108.800 0.045 0.000 2.569 42 G HA2 0.430 4.390 3.960 -0.000 0.000 0.249 42 G HA3 0.430 4.390 3.960 -0.000 0.000 0.249 42 G C 0.148 175.078 174.900 0.050 0.000 1.216 42 G CA -0.063 45.074 45.100 0.060 0.000 0.845 42 G HN 0.678 nan 8.290 nan 0.000 0.568 43 S N -1.329 114.414 115.700 0.072 0.000 2.681 43 S HA 0.588 5.057 4.470 -0.000 0.000 0.299 43 S C -0.158 174.428 174.600 -0.024 0.000 1.113 43 S CA -0.552 57.632 58.200 -0.028 0.000 1.013 43 S CB 1.898 65.024 63.200 -0.124 0.000 1.076 43 S HN 0.461 nan 8.310 nan 0.000 0.534 44 V N 2.402 122.212 119.914 -0.173 0.000 2.459 44 V HA 0.525 4.644 4.120 -0.000 0.000 0.295 44 V C -1.404 174.531 176.094 -0.266 0.000 1.029 44 V CA -0.473 61.772 62.300 -0.092 0.000 0.874 44 V CB 0.644 32.434 31.823 -0.055 0.000 0.985 44 V HN 0.795 nan 8.190 nan 0.000 0.438 45 Y N 3.750 124.031 120.300 -0.030 0.000 2.576 45 Y HA 0.745 5.294 4.550 -0.001 0.000 0.346 45 Y C -0.484 175.376 175.900 -0.067 0.000 1.018 45 Y CA -1.062 57.013 58.100 -0.041 0.000 1.050 45 Y CB 1.884 40.328 38.460 -0.028 0.000 1.280 45 Y HN 0.391 nan 8.280 nan 0.000 0.474 46 L N 2.276 123.561 121.223 0.103 0.000 2.346 46 L HA 0.640 4.980 4.340 -0.000 0.000 0.276 46 L C -0.618 176.271 176.870 0.031 0.000 1.006 46 L CA -0.632 54.215 54.840 0.012 0.000 0.817 46 L CB 1.831 43.867 42.059 -0.040 0.000 1.272 46 L HN 0.627 nan 8.230 nan 0.000 0.421 47 R N 2.589 123.091 120.500 0.004 0.000 2.575 47 R HA 0.829 5.169 4.340 -0.000 0.000 0.293 47 R C -1.195 175.100 176.300 -0.009 0.000 0.983 47 R CA -0.634 55.465 56.100 -0.001 0.000 0.887 47 R CB 1.656 31.952 30.300 -0.007 0.000 1.184 47 R HN 0.737 nan 8.270 nan 0.000 0.445 48 A N 4.287 127.103 122.820 -0.007 0.000 2.409 48 A HA 0.509 4.829 4.320 -0.000 0.000 0.262 48 A C -0.559 177.027 177.584 0.004 0.000 1.113 48 A CA -0.418 51.616 52.037 -0.005 0.000 0.790 48 A CB 0.482 19.481 19.000 -0.002 0.000 1.046 48 A HN 0.625 nan 8.150 nan 0.000 0.496 49 R N 1.951 122.455 120.500 0.007 0.000 2.514 49 R HA 0.311 4.651 4.340 -0.000 0.000 0.296 49 R C 1.119 177.431 176.300 0.020 0.000 1.012 49 R CA -0.042 56.066 56.100 0.014 0.000 0.897 49 R CB 1.487 31.794 30.300 0.012 0.000 1.184 49 R HN 0.897 nan 8.270 nan 0.000 0.440 50 G N 0.831 109.647 108.800 0.026 0.000 2.479 50 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 50 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 50 G C 1.140 176.060 174.900 0.033 0.000 1.115 50 G CA 1.257 46.376 45.100 0.031 0.000 0.757 50 G HN 0.608 nan 8.290 nan 0.000 0.560 51 S N -0.344 115.374 115.700 0.031 0.000 2.406 51 S HA 0.085 4.555 4.470 -0.000 0.000 0.228 51 S C 0.961 175.584 174.600 0.038 0.000 1.020 51 S CA 0.157 58.378 58.200 0.036 0.000 0.965 51 S CB -0.147 63.071 63.200 0.031 0.000 0.798 51 S HN 0.021 nan 8.310 nan 0.000 0.488 52 V N 3.493 123.426 119.914 0.032 0.000 2.439 52 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 52 V C 1.213 177.330 176.094 0.038 0.000 1.040 52 V CA 0.122 62.441 62.300 0.032 0.000 1.002 52 V CB 0.802 32.639 31.823 0.023 0.000 1.000 52 V HN 0.309 nan 8.190 nan 0.000 0.477 53 D N 2.933 123.364 120.400 0.052 0.000 2.162 53 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 53 D C 1.231 177.566 176.300 0.058 0.000 0.964 53 D CA 1.318 55.361 54.000 0.071 0.000 0.847 53 D CB 0.459 41.329 40.800 0.116 0.000 0.988 53 D HN 0.720 nan 8.370 nan 0.000 0.480 54 S N -1.811 113.921 115.700 0.053 0.000 2.911 54 S HA 0.373 4.843 4.470 -0.000 0.000 0.319 54 S C 0.436 175.063 174.600 0.044 0.000 1.154 54 S CA -0.727 57.502 58.200 0.048 0.000 0.857 54 S CB 0.340 63.589 63.200 0.081 0.000 1.279 54 S HN 0.027 nan 8.310 nan 0.000 0.593 55 L N 1.942 123.193 121.223 0.046 0.000 2.607 55 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 55 L C 2.463 179.384 176.870 0.085 0.000 1.123 55 L CA 0.537 55.405 54.840 0.046 0.000 0.890 55 L CB -0.174 41.899 42.059 0.022 0.000 1.103 55 L HN 0.883 nan 8.230 nan 0.000 0.468 56 S N 0.164 115.944 115.700 0.133 0.000 2.419 56 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 56 S C 1.876 176.549 174.600 0.122 0.000 1.019 56 S CA 0.803 59.126 58.200 0.204 0.000 0.982 56 S CB -0.164 63.226 63.200 0.317 0.000 0.789 56 S HN 0.382 nan 8.310 nan 0.000 0.490 57 R N 0.712 121.263 120.500 0.084 0.000 2.334 57 R HA 0.447 4.786 4.340 -0.000 0.000 0.216 57 R C 1.455 177.812 176.300 0.094 0.000 0.905 57 R CA -0.190 55.949 56.100 0.066 0.000 1.064 57 R CB -0.855 29.472 30.300 0.045 0.000 1.046 57 R HN 0.448 nan 8.270 nan 0.000 0.508 58 L N -0.104 121.190 121.223 0.118 0.000 1.902 58 L HA -0.138 4.202 4.340 -0.000 0.000 0.244 58 L C 0.898 177.898 176.870 0.216 0.000 1.047 58 L CA 1.163 56.120 54.840 0.195 0.000 1.218 58 L CB -0.470 41.696 42.059 0.178 0.000 1.076 58 L HN 0.141 nan 8.230 nan 0.000 0.558 59 S N -3.050 112.779 115.700 0.214 0.000 2.622 59 S HA 0.219 4.688 4.470 -0.000 0.000 0.275 59 S C -0.317 174.303 174.600 0.033 0.000 1.112 59 S CA -0.749 57.480 58.200 0.048 0.000 0.837 59 S CB 1.288 64.377 63.200 -0.184 0.000 1.082 59 S HN 0.348 nan 8.310 nan 0.000 0.456 60 K N 0.617 121.000 120.400 -0.029 0.000 2.308 60 K HA 0.239 4.559 4.320 -0.000 0.000 0.197 60 K C 0.345 176.911 176.600 -0.057 0.000 1.049 60 K CA -0.125 56.153 56.287 -0.014 0.000 0.991 60 K CB 0.016 32.510 32.500 -0.009 0.000 0.836 60 K HN 0.359 nan 8.250 nan 0.000 0.500 61 R N 1.901 122.320 120.500 -0.135 0.000 2.643 61 R HA 0.072 4.412 4.340 -0.000 0.000 0.270 61 R C 0.012 176.191 176.300 -0.202 0.000 1.061 61 R CA 0.268 56.273 56.100 -0.158 0.000 1.107 61 R CB -0.111 30.073 30.300 -0.194 0.000 0.999 61 R HN -0.044 nan 8.270 nan 0.000 0.460 62 T N 3.490 117.986 114.554 -0.096 0.000 2.888 62 T HA 0.057 4.407 4.350 -0.000 0.000 0.301 62 T C -0.116 174.553 174.700 -0.051 0.000 1.001 62 T CA 0.241 62.332 62.100 -0.015 0.000 1.147 62 T CB -0.025 68.854 68.868 0.019 0.000 0.931 62 T HN 0.175 nan 8.240 nan 0.000 0.541 63 Y N 3.166 123.473 120.300 0.011 0.000 2.480 63 Y HA 0.251 4.802 4.550 0.002 0.000 0.341 63 Y C 1.066 176.974 175.900 0.012 0.000 1.031 63 Y CA -0.091 58.018 58.100 0.014 0.000 1.295 63 Y CB 0.328 38.798 38.460 0.016 0.000 1.162 63 Y HN 0.350 nan 8.280 nan 0.000 0.523 64 K N 3.099 123.569 120.400 0.116 0.000 2.358 64 K HA 0.701 5.020 4.320 -0.000 0.000 0.260 64 K C -0.346 176.301 176.600 0.077 0.000 0.956 64 K CA -0.726 55.608 56.287 0.079 0.000 0.834 64 K CB 1.653 34.178 32.500 0.040 0.000 1.102 64 K HN 0.699 nan 8.250 nan 0.000 0.431 65 A N 2.461 125.324 122.820 0.072 0.000 2.296 65 A HA 0.118 4.438 4.320 -0.000 0.000 0.264 65 A C -0.118 177.497 177.584 0.053 0.000 1.097 65 A CA -0.316 51.761 52.037 0.068 0.000 0.811 65 A CB 0.316 19.354 19.000 0.063 0.000 1.072 65 A HN 0.822 nan 8.150 nan 0.000 0.495 66 E N 0.373 120.604 120.200 0.052 0.000 2.338 66 E HA 0.175 4.525 4.350 -0.000 0.000 0.272 66 E C -0.920 175.706 176.600 0.042 0.000 1.029 66 E CA -0.636 55.790 56.400 0.044 0.000 0.872 66 E CB 0.440 30.166 29.700 0.043 0.000 1.015 66 E HN 0.571 nan 8.360 nan 0.000 0.417 67 D N 2.673 123.098 120.400 0.040 0.000 2.362 67 D HA 0.199 4.839 4.640 -0.000 0.000 0.242 67 D C 0.155 176.483 176.300 0.047 0.000 1.132 67 D CA 0.059 54.084 54.000 0.042 0.000 0.907 67 D CB 1.144 41.969 40.800 0.041 0.000 1.195 67 D HN 0.552 nan 8.370 nan 0.000 0.429 68 G N 0.127 108.956 108.800 0.048 0.000 2.569 68 G HA2 0.191 4.151 3.960 -0.000 0.000 0.249 68 G HA3 0.191 4.151 3.960 -0.000 0.000 0.249 68 G C -0.119 174.821 174.900 0.066 0.000 1.216 68 G CA -0.433 44.697 45.100 0.048 0.000 0.845 68 G HN 0.440 nan 8.290 nan 0.000 0.568 69 E N 0.211 120.446 120.200 0.058 0.000 2.283 69 E HA 0.080 4.430 4.350 -0.000 0.000 0.278 69 E C 0.312 176.954 176.600 0.071 0.000 1.027 69 E CA -0.791 55.655 56.400 0.077 0.000 0.843 69 E CB 0.436 30.144 29.700 0.013 0.000 1.062 69 E HN 0.716 nan 8.360 nan 0.000 0.401 70 H N 2.236 121.318 119.070 0.019 0.000 2.852 70 H HA 0.168 4.724 4.556 -0.001 0.000 0.362 70 H C 0.260 175.600 175.328 0.020 0.000 1.122 70 H CA 0.053 56.113 56.048 0.020 0.000 1.419 70 H CB 0.248 30.019 29.762 0.015 0.000 1.401 70 H HN 0.545 nan 8.280 nan 0.000 0.609 71 G N 1.599 110.392 108.800 -0.012 0.000 2.634 71 G HA2 0.396 4.356 3.960 -0.000 0.000 0.255 71 G HA3 0.396 4.356 3.960 -0.000 0.000 0.255 71 G C -0.082 174.742 174.900 -0.128 0.000 1.205 71 G CA -0.735 44.326 45.100 -0.066 0.000 0.884 71 G HN 0.688 nan 8.290 nan 0.000 0.549 72 R N -1.203 119.217 120.500 -0.132 0.000 2.885 72 R HA 0.525 4.865 4.340 -0.000 0.000 0.260 72 R C 0.633 176.874 176.300 -0.100 0.000 1.107 72 R CA -0.527 55.507 56.100 -0.109 0.000 0.978 72 R CB 1.224 31.436 30.300 -0.146 0.000 1.227 72 R HN 0.698 nan 8.270 nan 0.000 0.473 73 G N -0.474 108.279 108.800 -0.078 0.000 2.583 73 G HA2 0.148 4.108 3.960 -0.000 0.000 0.275 73 G HA3 0.148 4.108 3.960 -0.000 0.000 0.275 73 G C -0.088 174.751 174.900 -0.101 0.000 1.342 73 G CA 0.291 45.340 45.100 -0.085 0.000 1.030 73 G HN 0.537 nan 8.290 nan 0.000 0.520 74 S N -1.796 113.852 115.700 -0.087 0.000 3.358 74 S HA -0.286 4.184 4.470 -0.000 0.000 0.309 74 S C 1.115 175.636 174.600 -0.132 0.000 1.247 74 S CA 1.896 60.043 58.200 -0.088 0.000 0.961 74 S CB -1.538 61.616 63.200 -0.076 0.000 1.074 74 S HN 1.288 nan 8.310 nan 0.000 0.625 75 Q N -0.836 118.867 119.800 -0.162 0.000 2.502 75 Q HA -0.275 4.064 4.340 -0.000 0.000 0.273 75 Q C -0.124 175.596 176.000 -0.466 0.000 1.127 75 Q CA 1.245 56.901 55.803 -0.244 0.000 0.952 75 Q CB -0.961 27.675 28.738 -0.171 0.000 1.333 75 Q HN 0.837 nan 8.270 nan 0.000 0.494 76 Q N 0.992 120.581 119.800 -0.352 0.000 2.337 76 Q HA 0.122 4.462 4.340 -0.000 0.000 0.255 76 Q C -0.909 174.892 176.000 -0.331 0.000 0.997 76 Q CA -0.510 55.085 55.803 -0.348 0.000 0.925 76 Q CB 0.565 29.187 28.738 -0.192 0.000 1.212 76 Q HN 0.260 nan 8.270 nan 0.000 0.436 77 H N 2.573 121.598 119.070 -0.074 0.000 2.580 77 H HA 0.211 4.768 4.556 0.001 0.000 0.322 77 H C 0.401 175.680 175.328 -0.082 0.000 1.082 77 H CA -0.123 55.879 56.048 -0.076 0.000 1.383 77 H CB 0.996 30.720 29.762 -0.063 0.000 1.450 77 H HN 0.812 nan 8.280 nan 0.000 0.505 78 G N 2.705 111.520 108.800 0.025 0.000 2.544 78 G HA2 0.175 4.134 3.960 -0.000 0.000 0.242 78 G HA3 0.175 4.134 3.960 -0.000 0.000 0.242 78 G C 0.170 175.073 174.900 0.006 0.000 1.247 78 G CA -0.609 44.471 45.100 -0.033 0.000 0.840 78 G HN 0.466 nan 8.290 nan 0.000 0.578 79 R N 0.036 120.534 120.500 -0.003 0.000 2.539 79 R HA 0.453 4.793 4.340 -0.000 0.000 0.275 79 R C 1.053 177.363 176.300 0.017 0.000 1.077 79 R CA 0.370 56.476 56.100 0.009 0.000 1.097 79 R CB 0.789 31.093 30.300 0.006 0.000 1.018 79 R HN 0.606 nan 8.270 nan 0.000 0.483 80 G N 0.120 108.931 108.800 0.017 0.000 2.527 80 G HA2 0.380 4.340 3.960 -0.000 0.000 0.248 80 G HA3 0.380 4.340 3.960 -0.000 0.000 0.248 80 G C -0.066 174.852 174.900 0.029 0.000 1.231 80 G CA -0.427 44.686 45.100 0.023 0.000 0.838 80 G HN 0.597 nan 8.290 nan 0.000 0.570 81 G N -0.005 108.816 108.800 0.035 0.000 2.539 81 G HA2 0.453 4.413 3.960 -0.000 0.000 0.258 81 G HA3 0.453 4.413 3.960 -0.000 0.000 0.258 81 G C -0.024 174.903 174.900 0.044 0.000 1.202 81 G CA -0.492 44.632 45.100 0.040 0.000 0.851 81 G HN 0.637 nan 8.290 nan 0.000 0.556 82 E N 0.406 120.633 120.200 0.045 0.000 2.373 82 E HA 0.121 4.470 4.350 -0.000 0.000 0.263 82 E C -0.443 176.200 176.600 0.071 0.000 1.073 82 E CA -0.434 55.996 56.400 0.050 0.000 0.894 82 E CB 0.842 30.568 29.700 0.043 0.000 1.008 82 E HN 0.385 nan 8.360 nan 0.000 0.420 83 D N 0.923 121.376 120.400 0.088 0.000 2.358 83 D HA 0.213 4.853 4.640 -0.000 0.000 0.244 83 D C -0.687 175.689 176.300 0.127 0.000 1.163 83 D CA -0.231 53.855 54.000 0.144 0.000 0.945 83 D CB 0.791 41.711 40.800 0.201 0.000 1.152 83 D HN 0.035 nan 8.370 nan 0.000 0.451 84 L N 1.139 122.460 121.223 0.163 0.000 2.376 84 L HA 0.346 4.686 4.340 -0.000 0.000 0.275 84 L C -1.296 175.669 176.870 0.159 0.000 0.987 84 L CA -0.692 54.230 54.840 0.138 0.000 0.828 84 L CB 1.771 43.909 42.059 0.132 0.000 1.249 84 L HN 0.065 nan 8.230 nan 0.000 0.409 85 V N 6.574 126.555 119.914 0.113 0.000 2.398 85 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 85 V C 0.125 176.244 176.094 0.041 0.000 1.026 85 V CA -0.433 61.919 62.300 0.088 0.000 0.868 85 V CB 1.546 33.390 31.823 0.035 0.000 0.982 85 V HN 0.585 nan 8.190 nan 0.000 0.443 86 I N 4.379 124.939 120.570 -0.016 0.000 2.312 86 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 86 I C 0.310 176.390 176.117 -0.062 0.000 1.008 86 I CA -0.358 60.879 61.300 -0.105 0.000 1.226 86 I CB 1.218 39.013 38.000 -0.342 0.000 1.371 86 I HN 0.622 nan 8.210 nan 0.000 0.468 87 E N 6.134 126.319 120.200 -0.025 0.000 2.259 87 E HA 0.427 4.777 4.350 -0.000 0.000 0.281 87 E C -0.619 175.970 176.600 -0.018 0.000 1.027 87 E CA -0.449 55.944 56.400 -0.012 0.000 0.838 87 E CB 2.007 31.712 29.700 0.008 0.000 1.066 87 E HN 0.466 nan 8.360 nan 0.000 0.401 88 V N 0.215 120.116 119.914 -0.022 0.000 3.141 88 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 88 V C -2.779 173.306 176.094 -0.015 0.000 1.157 88 V CA -3.069 59.217 62.300 -0.023 0.000 1.041 88 V CB 1.618 33.416 31.823 -0.042 0.000 1.071 88 V HN 0.421 nan 8.190 nan 0.000 0.441 89 P HA 0.322 nan 4.420 nan 0.000 0.272 89 P C -0.647 176.639 177.300 -0.024 0.000 1.240 89 P CA -0.254 62.838 63.100 -0.013 0.000 0.791 89 P CB 0.348 32.037 31.700 -0.018 0.000 0.978 90 R N 0.790 121.291 120.500 0.001 0.000 2.594 90 R HA 0.421 4.761 4.340 -0.000 0.000 0.272 90 R C 0.790 177.073 176.300 -0.028 0.000 1.074 90 R CA 0.677 56.791 56.100 0.022 0.000 1.105 90 R CB -0.267 30.081 30.300 0.080 0.000 1.008 90 R HN 0.854 nan 8.270 nan 0.000 0.472 91 G N 1.756 110.493 108.800 -0.105 0.000 2.303 91 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 91 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 91 G C -0.350 174.298 174.900 -0.420 0.000 1.106 91 G CA -0.115 44.674 45.100 -0.519 0.000 0.900 91 G HN 0.541 nan 8.290 nan 0.000 0.495 92 T N 1.106 115.520 114.554 -0.233 0.000 2.812 92 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 92 T C 0.289 174.899 174.700 -0.151 0.000 0.990 92 T CA -0.767 61.233 62.100 -0.167 0.000 0.960 92 T CB 1.400 70.206 68.868 -0.103 0.000 0.948 92 T HN 0.343 nan 8.240 nan 0.000 0.438 93 R N 2.241 122.668 120.500 -0.122 0.000 2.254 93 R HA 0.479 4.819 4.340 -0.000 0.000 0.318 93 R C -0.840 175.373 176.300 -0.144 0.000 1.031 93 R CA -0.497 55.511 56.100 -0.153 0.000 0.905 93 R CB 1.295 31.600 30.300 0.009 0.000 1.050 93 R HN 0.368 nan 8.270 nan 0.000 0.456 94 V N 5.624 125.362 119.914 -0.294 0.000 2.313 94 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 94 V C -0.461 175.450 176.094 -0.305 0.000 1.017 94 V CA -0.473 61.712 62.300 -0.191 0.000 0.823 94 V CB 0.382 32.118 31.823 -0.144 0.000 1.010 94 V HN 0.503 nan 8.190 nan 0.000 0.443 95 F N 1.720 121.648 119.950 -0.036 0.000 2.538 95 F HA 0.442 4.971 4.527 0.003 0.000 0.325 95 F C 0.547 176.332 175.800 -0.025 0.000 1.066 95 F CA -0.838 57.146 58.000 -0.028 0.000 0.946 95 F CB 1.316 40.301 39.000 -0.026 0.000 1.199 95 F HN 0.390 nan 8.300 nan 0.000 0.473 96 D N 1.501 122.014 120.400 0.187 0.000 2.348 96 D HA 0.175 4.815 4.640 -0.000 0.000 0.253 96 D C 0.723 177.081 176.300 0.096 0.000 1.161 96 D CA 0.137 54.195 54.000 0.097 0.000 0.876 96 D CB 1.758 42.597 40.800 0.066 0.000 1.160 96 D HN 0.714 nan 8.370 nan 0.000 0.459 97 A N 4.093 126.950 122.820 0.062 0.000 2.216 97 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 97 A C 1.277 178.871 177.584 0.016 0.000 1.160 97 A CA 1.045 53.102 52.037 0.034 0.000 0.725 97 A CB 0.149 19.165 19.000 0.027 0.000 0.784 97 A HN 0.605 nan 8.150 nan 0.000 0.472 98 D N -2.293 118.121 120.400 0.022 0.000 2.626 98 D HA 0.011 4.651 4.640 -0.000 0.000 0.274 98 D C 1.615 177.924 176.300 0.015 0.000 1.045 98 D CA 1.240 55.247 54.000 0.013 0.000 0.925 98 D CB -0.238 40.570 40.800 0.013 0.000 1.260 98 D HN 0.280 nan 8.370 nan 0.000 0.490 99 T N -0.428 114.144 114.554 0.029 0.000 2.896 99 T HA 0.156 4.505 4.350 -0.000 0.000 0.263 99 T C 1.596 176.323 174.700 0.045 0.000 1.050 99 T CA 1.381 63.501 62.100 0.034 0.000 1.140 99 T CB 0.138 69.029 68.868 0.039 0.000 0.877 99 T HN 0.349 nan 8.240 nan 0.000 0.457 100 G N 1.819 110.660 108.800 0.069 0.000 2.179 100 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 100 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 100 G C 0.013 175.042 174.900 0.215 0.000 0.977 100 G CA 0.361 45.508 45.100 0.077 0.000 0.641 100 G HN 0.643 nan 8.290 nan 0.000 0.533 101 E N 0.148 120.452 120.200 0.174 0.000 2.373 101 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 101 E C 0.089 176.787 176.600 0.163 0.000 1.032 101 E CA -0.805 55.683 56.400 0.147 0.000 0.889 101 E CB 0.448 30.187 29.700 0.066 0.000 0.984 101 E HN 0.374 nan 8.360 nan 0.000 0.425 102 L N 6.115 127.364 121.223 0.044 0.000 2.283 102 L HA 0.146 4.486 4.340 -0.000 0.000 0.287 102 L C 0.260 177.011 176.870 -0.197 0.000 1.073 102 L CA 0.207 54.886 54.840 -0.268 0.000 0.822 102 L CB 0.604 42.495 42.059 -0.280 0.000 1.186 102 L HN 0.774 nan 8.230 nan 0.000 0.436 103 L N 4.953 126.041 121.223 -0.225 0.000 2.162 103 L HA 0.450 4.790 4.340 -0.000 0.000 0.205 103 L C 0.829 177.611 176.870 -0.146 0.000 1.086 103 L CA 0.652 55.409 54.840 -0.138 0.000 0.778 103 L CB -0.404 41.591 42.059 -0.106 0.000 0.928 103 L HN 0.805 nan 8.230 nan 0.000 0.446 104 A N -1.226 121.467 122.820 -0.213 0.000 2.549 104 A HA 0.485 4.805 4.320 -0.000 0.000 0.291 104 A C -1.858 175.603 177.584 -0.205 0.000 1.034 104 A CA -0.692 51.246 52.037 -0.166 0.000 0.655 104 A CB 0.951 19.890 19.000 -0.101 0.000 1.299 104 A HN -0.042 nan 8.150 nan 0.000 0.427 105 D N 1.717 122.034 120.400 -0.138 0.000 2.454 105 D HA 0.455 5.095 4.640 -0.000 0.000 0.247 105 D C -0.869 175.387 176.300 -0.074 0.000 1.129 105 D CA 0.131 54.057 54.000 -0.123 0.000 0.877 105 D CB 1.217 41.966 40.800 -0.085 0.000 1.082 105 D HN 0.435 nan 8.370 nan 0.000 0.537 106 L N 2.246 123.420 121.223 -0.081 0.000 2.312 106 L HA 0.232 4.571 4.340 -0.000 0.000 0.287 106 L C 1.650 178.503 176.870 -0.028 0.000 1.091 106 L CA -0.080 54.733 54.840 -0.045 0.000 0.846 106 L CB 0.589 42.619 42.059 -0.047 0.000 1.219 106 L HN 0.367 nan 8.230 nan 0.000 0.439 107 T N -2.425 112.145 114.554 0.027 0.000 2.978 107 T HA 0.203 4.553 4.350 -0.000 0.000 0.248 107 T C 0.673 175.443 174.700 0.117 0.000 1.018 107 T CA -0.312 61.853 62.100 0.108 0.000 1.026 107 T CB 0.482 69.463 68.868 0.188 0.000 1.032 107 T HN 0.263 nan 8.240 nan 0.000 0.485 108 E N 2.066 122.308 120.200 0.069 0.000 2.250 108 E HA 0.428 4.778 4.350 -0.000 0.000 0.269 108 E C -0.409 176.214 176.600 0.039 0.000 1.018 108 E CA -0.547 55.887 56.400 0.056 0.000 0.873 108 E CB 1.379 31.104 29.700 0.041 0.000 1.134 108 E HN 0.342 nan 8.360 nan 0.000 0.403 109 E N -0.009 120.213 120.200 0.036 0.000 2.480 109 E HA 0.141 4.491 4.350 -0.000 0.000 0.258 109 E C 0.811 177.419 176.600 0.014 0.000 0.984 109 E CA 1.157 57.572 56.400 0.025 0.000 0.930 109 E CB -0.070 29.645 29.700 0.024 0.000 0.936 109 E HN 0.682 nan 8.360 nan 0.000 0.466 110 G N 3.658 112.463 108.800 0.008 0.000 2.168 110 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.263 110 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.263 110 G C 0.275 175.172 174.900 -0.005 0.000 0.977 110 G CA 0.517 45.616 45.100 -0.003 0.000 0.659 110 G HN 0.659 nan 8.290 nan 0.000 0.533 111 Q N 0.951 120.753 119.800 0.003 0.000 2.300 111 Q HA 0.431 4.771 4.340 -0.000 0.000 0.280 111 Q C -0.105 175.896 176.000 0.002 0.000 1.033 111 Q CA 0.883 56.688 55.803 0.003 0.000 0.903 111 Q CB 0.281 29.024 28.738 0.009 0.000 1.195 111 Q HN 0.341 nan 8.270 nan 0.000 0.386 112 T N 2.550 117.108 114.554 0.007 0.000 2.908 112 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 112 T C -1.374 173.367 174.700 0.068 0.000 1.034 112 T CA -0.674 61.444 62.100 0.030 0.000 1.010 112 T CB 1.884 70.750 68.868 -0.003 0.000 1.068 112 T HN 0.454 nan 8.240 nan 0.000 0.481 113 V N 2.751 122.735 119.914 0.116 0.000 2.851 113 V HA 0.621 4.740 4.120 -0.000 0.000 0.307 113 V C -1.401 174.769 176.094 0.128 0.000 1.129 113 V CA -1.044 61.316 62.300 0.100 0.000 0.932 113 V CB 1.889 33.718 31.823 0.011 0.000 1.024 113 V HN 0.817 nan 8.190 nan 0.000 0.426 114 L N 7.315 128.567 121.223 0.048 0.000 2.360 114 L HA 0.487 4.827 4.340 -0.000 0.000 0.276 114 L C 0.740 177.487 176.870 -0.205 0.000 1.121 114 L CA 1.010 55.681 54.840 -0.281 0.000 0.845 114 L CB 1.619 43.511 42.059 -0.279 0.000 1.143 114 L HN 0.710 nan 8.230 nan 0.000 0.452 115 V N 1.982 121.750 119.914 -0.242 0.000 3.604 115 V HA 0.752 4.872 4.120 -0.000 0.000 0.277 115 V C 0.427 176.439 176.094 -0.136 0.000 1.399 115 V CA 0.454 62.667 62.300 -0.145 0.000 1.034 115 V CB -0.234 31.525 31.823 -0.107 0.000 0.824 115 V HN 0.961 nan 8.190 nan 0.000 0.439 116 A N 0.705 123.410 122.820 -0.192 0.000 2.500 116 A HA 0.712 5.032 4.320 -0.000 0.000 0.288 116 A C -0.541 176.947 177.584 -0.160 0.000 1.045 116 A CA -0.730 51.228 52.037 -0.132 0.000 0.830 116 A CB 1.058 20.008 19.000 -0.083 0.000 1.337 116 A HN 0.353 nan 8.150 nan 0.000 0.400 117 R N 1.354 121.788 120.500 -0.110 0.000 2.298 117 R HA 0.468 4.808 4.340 -0.000 0.000 0.310 117 R C 0.874 177.149 176.300 -0.042 0.000 1.068 117 R CA 0.235 56.283 56.100 -0.087 0.000 0.957 117 R CB 1.350 31.617 30.300 -0.055 0.000 1.003 117 R HN 0.841 nan 8.270 nan 0.000 0.454 118 G N 1.332 110.116 108.800 -0.027 0.000 2.491 118 G HA2 0.278 4.238 3.960 -0.000 0.000 0.242 118 G HA3 0.278 4.238 3.960 -0.000 0.000 0.242 118 G C 0.124 175.032 174.900 0.012 0.000 1.266 118 G CA -0.478 44.623 45.100 0.002 0.000 0.844 118 G HN 0.633 nan 8.290 nan 0.000 0.571 119 G N -0.241 108.572 108.800 0.022 0.000 2.483 119 G HA2 0.597 4.557 3.960 -0.000 0.000 0.248 119 G HA3 0.597 4.557 3.960 -0.000 0.000 0.248 119 G C 0.505 175.426 174.900 0.035 0.000 1.248 119 G CA 0.339 45.458 45.100 0.032 0.000 0.838 119 G HN 1.043 nan 8.290 nan 0.000 0.566 120 A N 0.646 123.490 122.820 0.041 0.000 2.386 120 A HA 0.655 4.974 4.320 -0.000 0.000 0.248 120 A C 1.045 178.656 177.584 0.045 0.000 1.082 120 A CA 0.323 52.382 52.037 0.037 0.000 0.789 120 A CB 0.258 19.284 19.000 0.042 0.000 1.025 120 A HN 1.328 nan 8.150 nan 0.000 0.490 121 G N -0.038 108.779 108.800 0.029 0.000 2.503 121 G HA2 0.491 4.451 3.960 -0.000 0.000 0.257 121 G HA3 0.491 4.451 3.960 -0.000 0.000 0.257 121 G C 0.427 175.356 174.900 0.047 0.000 1.214 121 G CA 0.130 45.251 45.100 0.035 0.000 0.839 121 G HN 1.145 nan 8.290 nan 0.000 0.559 122 G N 0.707 109.549 108.800 0.071 0.000 2.467 122 G HA2 0.444 4.404 3.960 -0.000 0.000 0.257 122 G HA3 0.444 4.404 3.960 -0.000 0.000 0.257 122 G C 0.232 175.181 174.900 0.082 0.000 1.227 122 G CA -0.656 44.508 45.100 0.107 0.000 0.835 122 G HN 0.479 nan 8.290 nan 0.000 0.556 123 R N 0.442 121.012 120.500 0.116 0.000 2.490 123 R HA 0.289 4.629 4.340 -0.000 0.000 0.280 123 R C 0.952 177.327 176.300 0.126 0.000 1.077 123 R CA -0.141 55.961 56.100 0.004 0.000 1.065 123 R CB 0.964 31.182 30.300 -0.136 0.000 1.003 123 R HN 0.571 nan 8.270 nan 0.000 0.470 124 G N 1.011 109.830 108.800 0.032 0.000 2.580 124 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.278 124 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.278 124 G C 1.017 175.959 174.900 0.069 0.000 1.212 124 G CA -0.477 44.654 45.100 0.052 0.000 0.939 124 G HN 0.683 nan 8.290 nan 0.000 0.513 125 N N -0.209 118.483 118.700 -0.013 0.000 2.289 125 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 125 N C 1.933 177.382 175.510 -0.101 0.000 1.016 125 N CA 1.415 54.422 53.050 -0.073 0.000 0.872 125 N CB -0.380 37.941 38.487 -0.276 0.000 0.973 125 N HN 0.507 nan 8.380 nan 0.000 0.433 126 M N -0.097 119.433 119.600 -0.117 0.000 2.267 126 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 126 M C 1.836 178.066 176.300 -0.118 0.000 1.063 126 M CA 1.555 56.794 55.300 -0.102 0.000 1.090 126 M CB -0.278 32.280 32.600 -0.070 0.000 1.392 126 M HN 0.280 nan 8.290 nan 0.000 0.422 127 H N -0.676 118.191 119.070 -0.339 0.000 2.524 127 H HA -0.040 4.516 4.556 -0.001 0.000 0.282 127 H C 0.497 175.400 175.328 -0.708 0.000 1.016 127 H CA 1.450 57.167 56.048 -0.552 0.000 1.270 127 H CB 0.019 29.326 29.762 -0.758 0.000 1.394 127 H HN 0.406 nan 8.280 nan 0.000 0.568 128 F N -0.320 119.467 119.950 -0.273 0.000 2.639 128 F HA 0.223 4.749 4.527 -0.001 0.000 0.300 128 F C 0.386 176.048 175.800 -0.229 0.000 1.109 128 F CA -0.401 57.390 58.000 -0.349 0.000 1.335 128 F CB 0.301 39.001 39.000 -0.500 0.000 1.014 128 F HN -0.142 nan 8.300 nan 0.000 0.537 129 V N 1.316 121.180 119.914 -0.083 0.000 2.715 129 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 129 V C 0.383 176.468 176.094 -0.015 0.000 1.054 129 V CA -0.071 62.210 62.300 -0.031 0.000 1.077 129 V CB 0.926 32.728 31.823 -0.035 0.000 0.972 129 V HN 0.422 nan 8.190 nan 0.000 0.484 130 S N 3.561 119.273 115.700 0.021 0.000 2.643 130 S HA 0.533 5.002 4.470 -0.000 0.000 0.270 130 S C -2.467 172.153 174.600 0.033 0.000 1.166 130 S CA -1.104 57.113 58.200 0.028 0.000 0.815 130 S CB 1.655 64.889 63.200 0.057 0.000 1.139 130 S HN 0.327 nan 8.310 nan 0.000 0.472 131 P HA -0.158 nan 4.420 nan 0.000 0.216 131 P C 1.784 179.104 177.300 0.033 0.000 1.154 131 P CA 2.751 65.867 63.100 0.027 0.000 0.865 131 P CB -0.275 31.439 31.700 0.024 0.000 0.789 132 T N -3.509 111.072 114.554 0.044 0.000 2.942 132 T HA 0.005 4.354 4.350 -0.000 0.000 0.265 132 T C 0.952 175.687 174.700 0.059 0.000 1.062 132 T CA 0.415 62.544 62.100 0.048 0.000 1.139 132 T CB -0.382 68.519 68.868 0.055 0.000 0.883 132 T HN 0.034 nan 8.240 nan 0.000 0.468 133 R N 1.789 122.332 120.500 0.072 0.000 2.280 133 R HA 0.328 4.668 4.340 -0.000 0.000 0.326 133 R C 1.095 177.428 176.300 0.055 0.000 1.080 133 R CA -0.479 55.668 56.100 0.079 0.000 1.002 133 R CB 0.998 31.364 30.300 0.110 0.000 1.136 133 R HN 0.216 nan 8.270 nan 0.000 0.509 134 Q N 1.960 121.791 119.800 0.052 0.000 2.096 134 Q HA 0.032 4.372 4.340 -0.000 0.000 0.197 134 Q C -0.140 175.904 176.000 0.074 0.000 0.964 134 Q CA 1.131 56.963 55.803 0.047 0.000 0.838 134 Q CB 0.537 29.296 28.738 0.035 0.000 0.906 134 Q HN 0.640 nan 8.270 nan 0.000 0.444 135 A N 2.166 125.046 122.820 0.101 0.000 2.893 135 A HA 0.498 4.818 4.320 -0.000 0.000 0.333 135 A C -2.533 175.204 177.584 0.255 0.000 1.152 135 A CA -1.356 50.820 52.037 0.231 0.000 0.782 135 A CB 0.663 19.768 19.000 0.175 0.000 1.108 135 A HN 0.035 nan 8.150 nan 0.000 0.469 136 P HA 0.110 nan 4.420 nan 0.000 0.264 136 P C 0.244 177.548 177.300 0.005 0.000 1.183 136 P CA 0.297 63.327 63.100 -0.118 0.000 0.763 136 P CB 0.457 31.894 31.700 -0.438 0.000 0.807 137 R N 2.417 122.948 120.500 0.053 0.000 2.633 137 R HA 0.279 4.619 4.340 -0.000 0.000 0.348 137 R C -0.166 176.221 176.300 0.144 0.000 1.100 137 R CA -0.136 56.084 56.100 0.200 0.000 1.068 137 R CB -0.151 30.298 30.300 0.248 0.000 1.351 137 R HN 0.515 nan 8.270 nan 0.000 0.575 138 F N -1.986 117.966 119.950 0.004 0.000 2.650 138 F HA 0.916 5.443 4.527 -0.001 0.000 0.320 138 F C -0.756 174.987 175.800 -0.096 0.000 1.091 138 F CA -1.536 56.418 58.000 -0.076 0.000 0.962 138 F CB 1.167 40.074 39.000 -0.154 0.000 1.363 138 F HN -0.156 nan 8.300 nan 0.000 0.482 139 A N 0.215 123.111 122.820 0.127 0.000 2.515 139 A HA 0.685 5.005 4.320 -0.000 0.000 0.299 139 A C -1.866 175.813 177.584 0.158 0.000 1.179 139 A CA -1.064 51.064 52.037 0.151 0.000 0.656 139 A CB 1.223 20.299 19.000 0.126 0.000 1.306 139 A HN 0.807 nan 8.150 nan 0.000 0.459 140 E N 0.305 120.653 120.200 0.246 0.000 2.166 140 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 140 E C -0.066 176.606 176.600 0.119 0.000 0.941 140 E CA -0.590 55.916 56.400 0.176 0.000 0.784 140 E CB 1.974 31.864 29.700 0.317 0.000 1.115 140 E HN 0.867 nan 8.360 nan 0.000 0.399 141 A N 2.394 125.252 122.820 0.064 0.000 2.332 141 A HA 0.557 4.877 4.320 -0.000 0.000 0.258 141 A C 0.607 178.235 177.584 0.073 0.000 1.087 141 A CA -0.001 52.071 52.037 0.058 0.000 0.802 141 A CB 0.447 19.465 19.000 0.030 0.000 1.042 141 A HN 0.665 nan 8.150 nan 0.000 0.489 142 G N -0.187 108.654 108.800 0.068 0.000 2.491 142 G HA2 0.409 4.369 3.960 -0.000 0.000 0.242 142 G HA3 0.409 4.369 3.960 -0.000 0.000 0.242 142 G C 0.062 175.001 174.900 0.066 0.000 1.266 142 G CA -0.188 44.954 45.100 0.070 0.000 0.844 142 G HN 0.876 nan 8.290 nan 0.000 0.571 143 E N 1.030 121.273 120.200 0.073 0.000 2.338 143 E HA 0.091 4.440 4.350 -0.000 0.000 0.272 143 E C -0.038 176.593 176.600 0.052 0.000 1.029 143 E CA -0.512 55.930 56.400 0.071 0.000 0.872 143 E CB 0.560 30.309 29.700 0.081 0.000 1.015 143 E HN 0.355 nan 8.360 nan 0.000 0.417 144 E N 1.960 122.187 120.200 0.046 0.000 2.398 144 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 144 E C -0.055 176.563 176.600 0.030 0.000 1.046 144 E CA 0.039 56.460 56.400 0.035 0.000 0.908 144 E CB 1.233 30.952 29.700 0.031 0.000 0.963 144 E HN 0.636 nan 8.360 nan 0.000 0.431 145 G N 1.797 110.612 108.800 0.024 0.000 2.476 145 G HA2 0.163 4.123 3.960 -0.000 0.000 0.286 145 G HA3 0.163 4.123 3.960 -0.000 0.000 0.286 145 G C -0.175 174.731 174.900 0.010 0.000 1.177 145 G CA -0.489 44.620 45.100 0.016 0.000 0.870 145 G HN 0.395 nan 8.290 nan 0.000 0.528 146 E N 0.154 120.354 120.200 -0.001 0.000 2.415 146 E HA 0.208 4.558 4.350 -0.000 0.000 0.262 146 E C -0.339 176.260 176.600 -0.002 0.000 1.038 146 E CA 0.540 56.937 56.400 -0.005 0.000 0.921 146 E CB 0.733 30.421 29.700 -0.021 0.000 0.950 146 E HN 0.299 nan 8.360 nan 0.000 0.438 147 K N 2.218 122.620 120.400 0.003 0.000 2.468 147 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 147 K C -0.574 176.031 176.600 0.008 0.000 0.932 147 K CA -0.780 55.513 56.287 0.009 0.000 0.794 147 K CB 2.346 34.855 32.500 0.016 0.000 1.241 147 K HN 0.560 nan 8.250 nan 0.000 0.428 148 R N 0.897 121.404 120.500 0.011 0.000 2.728 148 R HA 0.450 4.790 4.340 -0.000 0.000 0.274 148 R C -1.514 174.798 176.300 0.020 0.000 1.030 148 R CA -1.177 54.931 56.100 0.012 0.000 0.876 148 R CB 1.185 31.487 30.300 0.004 0.000 1.259 148 R HN 0.476 nan 8.270 nan 0.000 0.468 149 R N 0.919 121.433 120.500 0.022 0.000 2.460 149 R HA 0.530 4.870 4.340 -0.000 0.000 0.303 149 R C -0.723 175.595 176.300 0.029 0.000 0.968 149 R CA -0.621 55.496 56.100 0.029 0.000 0.889 149 R CB 1.550 31.866 30.300 0.027 0.000 1.123 149 R HN 0.386 nan 8.270 nan 0.000 0.455 150 L N 2.699 123.940 121.223 0.030 0.000 2.341 150 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 150 L C -0.031 176.868 176.870 0.047 0.000 1.005 150 L CA -0.721 54.139 54.840 0.033 0.000 0.818 150 L CB 1.884 43.944 42.059 0.002 0.000 1.259 150 L HN 0.417 nan 8.230 nan 0.000 0.418 151 R N 4.192 124.742 120.500 0.084 0.000 2.229 151 R HA 0.606 4.946 4.340 -0.000 0.000 0.332 151 R C -1.326 175.053 176.300 0.132 0.000 0.989 151 R CA -0.527 55.623 56.100 0.083 0.000 0.842 151 R CB 0.749 31.083 30.300 0.057 0.000 1.119 151 R HN 0.586 nan 8.270 nan 0.000 0.456 152 L N 4.295 125.563 121.223 0.074 0.000 2.309 152 L HA 0.489 4.829 4.340 -0.000 0.000 0.282 152 L C -0.282 176.621 176.870 0.056 0.000 1.036 152 L CA -0.673 54.206 54.840 0.065 0.000 0.806 152 L CB 1.749 43.815 42.059 0.012 0.000 1.220 152 L HN 0.687 nan 8.230 nan 0.000 0.429 153 E N 2.607 122.849 120.200 0.069 0.000 2.290 153 E HA 0.468 4.818 4.350 -0.000 0.000 0.274 153 E C -1.579 175.006 176.600 -0.026 0.000 0.889 153 E CA -0.989 55.427 56.400 0.026 0.000 0.760 153 E CB 1.897 31.628 29.700 0.050 0.000 1.206 153 E HN 0.189 nan 8.360 nan 0.000 0.419 154 L N 3.378 124.560 121.223 -0.067 0.000 2.410 154 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 154 L C 0.267 177.028 176.870 -0.181 0.000 1.152 154 L CA 0.384 55.145 54.840 -0.133 0.000 0.855 154 L CB 0.411 42.406 42.059 -0.107 0.000 1.129 154 L HN 0.776 nan 8.230 nan 0.000 0.463 155 M N 4.666 124.060 119.600 -0.344 0.000 2.239 155 M HA 0.211 4.691 4.480 -0.000 0.000 0.348 155 M C -0.260 175.845 176.300 -0.326 0.000 1.239 155 M CA 0.307 55.355 55.300 -0.420 0.000 1.114 155 M CB 0.291 32.380 32.600 -0.852 0.000 1.641 155 M HN 0.349 nan 8.290 nan 0.000 0.453 156 L N 3.682 124.819 121.223 -0.144 0.000 2.375 156 L HA 0.402 4.741 4.340 -0.000 0.000 0.268 156 L C 1.197 178.020 176.870 -0.079 0.000 1.058 156 L CA -0.510 54.290 54.840 -0.067 0.000 0.803 156 L CB 1.106 43.149 42.059 -0.027 0.000 1.212 156 L HN 0.812 nan 8.230 nan 0.000 0.451 157 I N -1.367 119.134 120.570 -0.116 0.000 3.462 157 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 157 I C 0.611 176.742 176.117 0.023 0.000 1.236 157 I CA 0.171 61.288 61.300 -0.305 0.000 1.418 157 I CB 0.379 38.250 38.000 -0.214 0.000 1.102 157 I HN 0.540 nan 8.210 nan 0.000 0.441 158 A N 0.682 123.528 122.820 0.044 0.000 2.522 158 A HA 0.300 4.619 4.320 -0.000 0.000 0.291 158 A C -0.563 177.067 177.584 0.076 0.000 1.039 158 A CA -0.369 51.727 52.037 0.098 0.000 0.643 158 A CB 0.244 19.312 19.000 0.114 0.000 1.310 158 A HN 0.043 nan 8.150 nan 0.000 0.436 159 D N -0.565 119.902 120.400 0.112 0.000 2.123 159 D HA 0.089 4.729 4.640 -0.000 0.000 0.200 159 D C 0.496 176.829 176.300 0.054 0.000 0.976 159 D CA 1.859 55.913 54.000 0.090 0.000 0.831 159 D CB 0.156 41.045 40.800 0.149 0.000 0.974 159 D HN 0.282 nan 8.370 nan 0.000 0.469 160 V N 0.203 120.173 119.914 0.095 0.000 2.540 160 V HA 0.613 4.733 4.120 -0.000 0.000 0.302 160 V C 0.353 176.477 176.094 0.051 0.000 1.035 160 V CA -0.984 61.348 62.300 0.053 0.000 0.873 160 V CB 1.948 33.817 31.823 0.077 0.000 0.992 160 V HN 0.044 nan 8.190 nan 0.000 0.428 161 G N 4.439 113.240 108.800 0.003 0.000 2.417 161 G HA2 0.602 4.562 3.960 -0.000 0.000 0.320 161 G HA3 0.602 4.562 3.960 -0.000 0.000 0.320 161 G C -0.810 174.084 174.900 -0.010 0.000 1.204 161 G CA -0.571 44.525 45.100 -0.007 0.000 0.923 161 G HN 0.440 nan 8.290 nan 0.000 0.466 162 L N 2.343 123.591 121.223 0.042 0.000 2.380 162 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 162 L C -0.054 176.867 176.870 0.085 0.000 1.138 162 L CA -0.223 54.643 54.840 0.044 0.000 0.832 162 L CB 1.203 43.301 42.059 0.065 0.000 1.124 162 L HN 0.130 nan 8.230 nan 0.000 0.454 163 V N 2.438 122.349 119.914 -0.004 0.000 2.483 163 V HA 0.921 5.041 4.120 -0.000 0.000 0.297 163 V C 0.290 176.383 176.094 -0.003 0.000 1.027 163 V CA -0.414 61.895 62.300 0.016 0.000 0.855 163 V CB 1.586 33.294 31.823 -0.191 0.000 0.995 163 V HN 1.026 nan 8.190 nan 0.000 0.424 164 G N 3.087 111.829 108.800 -0.096 0.000 2.338 164 G HA2 0.450 4.410 3.960 -0.000 0.000 0.295 164 G HA3 0.450 4.410 3.960 -0.000 0.000 0.295 164 G C -2.020 172.749 174.900 -0.218 0.000 1.461 164 G CA -0.680 44.387 45.100 -0.055 0.000 0.817 164 G HN 0.303 nan 8.290 nan 0.000 0.556 165 Y N 0.206 120.472 120.300 -0.057 0.000 2.326 165 Y HA 0.397 4.947 4.550 0.000 0.000 0.324 165 Y C -0.965 174.897 175.900 -0.064 0.000 1.291 165 Y CA -1.341 56.712 58.100 -0.079 0.000 1.348 165 Y CB 1.192 39.624 38.460 -0.046 0.000 1.294 165 Y HN 0.321 nan 8.280 nan 0.000 0.525 166 P HA -0.248 nan 4.420 nan 0.000 0.218 166 P C 0.803 178.131 177.300 0.048 0.000 1.150 166 P CA 2.030 65.151 63.100 0.036 0.000 0.841 166 P CB 0.101 31.821 31.700 0.033 0.000 0.784 167 N N -0.543 118.201 118.700 0.073 0.000 2.550 167 N HA -0.031 4.709 4.740 -0.000 0.000 0.186 167 N C 1.297 176.837 175.510 0.049 0.000 1.110 167 N CA 1.154 54.232 53.050 0.047 0.000 0.912 167 N CB -1.076 37.431 38.487 0.032 0.000 0.968 167 N HN 0.056 nan 8.380 nan 0.000 0.448 168 A N 0.176 123.034 122.820 0.065 0.000 2.119 168 A HA 0.356 4.675 4.320 -0.000 0.000 0.217 168 A C 1.690 179.299 177.584 0.042 0.000 1.153 168 A CA 0.748 52.822 52.037 0.060 0.000 0.692 168 A CB -0.964 18.082 19.000 0.076 0.000 0.799 168 A HN 0.659 nan 8.150 nan 0.000 0.458 169 G N -0.407 108.411 108.800 0.030 0.000 2.182 169 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 169 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 169 G C 0.748 175.660 174.900 0.020 0.000 1.042 169 G CA 0.789 45.902 45.100 0.022 0.000 0.775 169 G HN 0.547 nan 8.290 nan 0.000 0.501 170 K N 0.073 120.485 120.400 0.020 0.000 2.044 170 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 170 K C 2.707 179.316 176.600 0.015 0.000 1.049 170 K CA 1.848 58.147 56.287 0.021 0.000 0.927 170 K CB -0.265 32.244 32.500 0.015 0.000 0.713 170 K HN 0.399 nan 8.250 nan 0.000 0.443 171 S N 0.841 116.546 115.700 0.008 0.000 2.356 171 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 171 S C 2.218 176.811 174.600 -0.011 0.000 1.032 171 S CA 1.689 59.890 58.200 0.002 0.000 1.005 171 S CB -0.306 62.898 63.200 0.006 0.000 0.867 171 S HN 0.480 nan 8.310 nan 0.000 0.449 172 S N 2.004 117.701 115.700 -0.005 0.000 2.382 172 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 172 S C 1.849 176.442 174.600 -0.013 0.000 1.027 172 S CA 1.030 59.223 58.200 -0.011 0.000 0.991 172 S CB -0.639 62.560 63.200 -0.002 0.000 0.823 172 S HN 0.310 nan 8.310 nan 0.000 0.469 173 L N 1.131 122.354 121.223 0.001 0.000 2.017 173 L HA 0.136 4.476 4.340 -0.000 0.000 0.208 173 L C 2.304 179.174 176.870 -0.000 0.000 1.073 173 L CA 1.620 56.465 54.840 0.008 0.000 0.745 173 L CB -1.057 41.017 42.059 0.025 0.000 0.894 173 L HN 0.410 nan 8.230 nan 0.000 0.432 174 L N 0.062 121.283 121.223 -0.003 0.000 2.042 174 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 174 L C 2.479 179.316 176.870 -0.054 0.000 1.076 174 L CA 2.130 56.963 54.840 -0.012 0.000 0.749 174 L CB -1.222 40.835 42.059 -0.004 0.000 0.893 174 L HN 0.301 nan 8.230 nan 0.000 0.432 175 A N -0.483 122.289 122.820 -0.080 0.000 1.902 175 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 175 A C 2.436 179.959 177.584 -0.102 0.000 1.181 175 A CA 1.763 53.714 52.037 -0.143 0.000 0.623 175 A CB -1.147 17.756 19.000 -0.162 0.000 0.818 175 A HN 0.580 nan 8.150 nan 0.000 0.443 176 A N -0.792 121.992 122.820 -0.059 0.000 2.015 176 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 176 A C 2.156 179.720 177.584 -0.034 0.000 1.163 176 A CA 1.584 53.598 52.037 -0.039 0.000 0.646 176 A CB -0.474 18.515 19.000 -0.018 0.000 0.806 176 A HN 0.535 nan 8.150 nan 0.000 0.448 177 M N 0.103 119.683 119.600 -0.032 0.000 2.506 177 M HA 0.007 4.487 4.480 -0.000 0.000 0.260 177 M C 0.780 177.040 176.300 -0.067 0.000 1.104 177 M CA 0.956 56.238 55.300 -0.029 0.000 1.112 177 M CB -0.201 32.398 32.600 -0.001 0.000 1.401 177 M HN 0.516 nan 8.290 nan 0.000 0.473 178 T N -2.391 112.114 114.554 -0.082 0.000 2.929 178 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 178 T C 0.539 175.190 174.700 -0.082 0.000 1.014 178 T CA -0.891 61.149 62.100 -0.100 0.000 1.051 178 T CB 2.868 71.674 68.868 -0.104 0.000 1.028 178 T HN 0.152 nan 8.240 nan 0.000 0.485 179 R N 1.169 121.625 120.500 -0.074 0.000 2.041 179 R HA 0.440 4.780 4.340 -0.000 0.000 0.221 179 R C 1.197 177.477 176.300 -0.034 0.000 1.196 179 R CA 0.482 56.553 56.100 -0.050 0.000 0.969 179 R CB -0.517 29.756 30.300 -0.045 0.000 0.858 179 R HN 0.871 nan 8.270 nan 0.000 0.444 180 A N 1.621 124.424 122.820 -0.027 0.000 2.445 180 A HA 0.020 4.339 4.320 -0.000 0.000 0.242 180 A C -0.607 176.991 177.584 0.025 0.000 1.075 180 A CA -0.180 51.861 52.037 0.007 0.000 0.777 180 A CB 0.028 19.028 19.000 0.000 0.000 1.013 180 A HN 0.513 nan 8.150 nan 0.000 0.493 181 H N 2.040 121.096 119.070 -0.024 0.000 2.848 181 H HA 0.220 4.776 4.556 -0.000 0.000 0.341 181 H C -2.234 173.081 175.328 -0.021 0.000 1.060 181 H CA -1.331 54.705 56.048 -0.020 0.000 1.444 181 H CB 0.441 30.193 29.762 -0.017 0.000 1.446 181 H HN 0.344 nan 8.280 nan 0.000 0.583 182 P HA 0.099 nan 4.420 nan 0.000 0.267 182 P C -0.661 176.771 177.300 0.220 0.000 1.200 182 P CA 0.287 63.460 63.100 0.122 0.000 0.772 182 P CB 0.806 32.516 31.700 0.017 0.000 0.855 183 K N 1.803 122.259 120.400 0.094 0.000 2.385 183 K HA 0.510 4.830 4.320 -0.000 0.000 0.248 183 K C -0.282 176.326 176.600 0.014 0.000 0.955 183 K CA -0.920 55.394 56.287 0.044 0.000 0.816 183 K CB 1.890 34.394 32.500 0.006 0.000 1.250 183 K HN 0.337 nan 8.250 nan 0.000 0.434 184 I N 2.012 122.577 120.570 -0.008 0.000 2.533 184 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 184 I C 0.014 176.088 176.117 -0.072 0.000 1.109 184 I CA 0.011 61.297 61.300 -0.023 0.000 1.412 184 I CB 0.924 38.907 38.000 -0.027 0.000 1.396 184 I HN 0.621 nan 8.210 nan 0.000 0.543 185 A N 9.742 132.505 122.820 -0.096 0.000 2.399 185 A HA 0.514 4.834 4.320 -0.000 0.000 0.327 185 A C -2.362 175.041 177.584 -0.302 0.000 1.367 185 A CA -1.373 50.502 52.037 -0.271 0.000 0.842 185 A CB 0.157 18.941 19.000 -0.359 0.000 1.142 185 A HN 0.440 nan 8.150 nan 0.000 0.495 186 P HA 0.203 nan 4.420 nan 0.000 0.241 186 P C -0.904 176.284 177.300 -0.187 0.000 1.780 186 P CA -0.050 62.958 63.100 -0.153 0.000 1.111 186 P CB -0.384 31.258 31.700 -0.097 0.000 1.852 187 Y N 3.267 123.450 120.300 -0.196 0.000 2.578 187 Y HA 0.040 4.589 4.550 -0.002 0.000 0.339 187 Y C -0.700 175.055 175.900 -0.241 0.000 1.231 187 Y CA -1.559 56.373 58.100 -0.281 0.000 1.461 187 Y CB -0.510 37.500 38.460 -0.750 0.000 1.323 187 Y HN 0.308 nan 8.280 nan 0.000 0.590 188 P HA -0.134 nan 4.420 nan 0.000 0.226 188 P C 0.481 177.863 177.300 0.137 0.000 1.153 188 P CA 1.261 64.427 63.100 0.110 0.000 0.777 188 P CB -0.071 31.726 31.700 0.163 0.000 0.794 189 F N -1.982 118.023 119.950 0.091 0.000 2.695 189 F HA 0.332 4.858 4.527 -0.001 0.000 0.303 189 F C 0.473 176.274 175.800 0.002 0.000 1.091 189 F CA -0.512 57.503 58.000 0.025 0.000 1.300 189 F CB -1.125 37.865 39.000 -0.016 0.000 1.071 189 F HN -0.263 nan 8.300 nan 0.000 0.578 190 T N -2.235 112.113 114.554 -0.343 0.000 2.945 190 T HA 0.453 4.803 4.350 -0.000 0.000 0.286 190 T C 0.822 175.576 174.700 0.091 0.000 1.025 190 T CA 0.117 62.125 62.100 -0.154 0.000 1.039 190 T CB 1.772 70.555 68.868 -0.142 0.000 1.068 190 T HN 0.208 nan 8.240 nan 0.000 0.497 191 T N -0.957 113.800 114.554 0.339 0.000 2.985 191 T HA 0.360 4.710 4.350 -0.000 0.000 0.254 191 T C 0.342 175.079 174.700 0.061 0.000 1.021 191 T CA -0.303 61.898 62.100 0.167 0.000 0.957 191 T CB -0.170 68.793 68.868 0.158 0.000 1.047 191 T HN 0.516 nan 8.240 nan 0.000 0.511 192 L N 1.928 123.147 121.223 -0.007 0.000 2.376 192 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 192 L C -0.650 176.174 176.870 -0.077 0.000 0.987 192 L CA -0.852 53.865 54.840 -0.205 0.000 0.828 192 L CB 2.227 43.956 42.059 -0.550 0.000 1.249 192 L HN 0.008 nan 8.230 nan 0.000 0.409 193 S N 4.070 119.751 115.700 -0.033 0.000 2.448 193 S HA 0.338 4.808 4.470 -0.000 0.000 0.279 193 S C -2.262 172.350 174.600 0.020 0.000 1.195 193 S CA -0.944 57.259 58.200 0.005 0.000 1.051 193 S CB 0.565 63.755 63.200 -0.018 0.000 0.948 193 S HN 0.338 nan 8.310 nan 0.000 0.493 194 P HA 0.286 nan 4.420 nan 0.000 0.277 194 P C -0.652 176.690 177.300 0.070 0.000 1.240 194 P CA -0.773 62.378 63.100 0.085 0.000 0.798 194 P CB 0.531 32.317 31.700 0.142 0.000 0.979 195 N N 1.632 120.370 118.700 0.063 0.000 2.444 195 N HA 0.270 5.009 4.740 -0.000 0.000 0.271 195 N C -0.604 174.946 175.510 0.067 0.000 1.069 195 N CA -0.079 53.004 53.050 0.054 0.000 0.965 195 N CB 0.383 38.900 38.487 0.050 0.000 1.092 195 N HN 0.360 nan 8.380 nan 0.000 0.476 196 L N 1.199 122.458 121.223 0.061 0.000 2.317 196 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 196 L C 0.601 177.496 176.870 0.041 0.000 1.024 196 L CA -0.704 54.177 54.840 0.067 0.000 0.810 196 L CB 1.666 43.771 42.059 0.076 0.000 1.240 196 L HN 0.492 nan 8.230 nan 0.000 0.427 197 G N 2.059 110.876 108.800 0.028 0.000 2.571 197 G HA2 0.572 4.532 3.960 -0.000 0.000 0.304 197 G HA3 0.572 4.532 3.960 -0.000 0.000 0.304 197 G C -1.207 173.666 174.900 -0.046 0.000 1.314 197 G CA -0.440 44.653 45.100 -0.012 0.000 0.975 197 G HN 0.444 nan 8.290 nan 0.000 0.485 198 V N -0.256 119.608 119.914 -0.083 0.000 2.398 198 V HA 0.771 4.891 4.120 -0.000 0.000 0.286 198 V C -0.346 175.597 176.094 -0.252 0.000 1.026 198 V CA -0.978 61.233 62.300 -0.148 0.000 0.868 198 V CB 1.280 33.043 31.823 -0.100 0.000 0.982 198 V HN 0.479 nan 8.190 nan 0.000 0.443 199 V N 4.844 124.468 119.914 -0.483 0.000 2.370 199 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 199 V C 0.120 175.909 176.094 -0.509 0.000 1.029 199 V CA -0.405 61.535 62.300 -0.599 0.000 0.870 199 V CB 1.268 32.417 31.823 -1.124 0.000 0.984 199 V HN 0.948 nan 8.190 nan 0.000 0.451 200 E N 4.202 124.234 120.200 -0.281 0.000 2.194 200 E HA 0.367 4.717 4.350 -0.000 0.000 0.284 200 E C 0.057 176.571 176.600 -0.143 0.000 1.035 200 E CA -0.042 56.247 56.400 -0.185 0.000 0.836 200 E CB 1.885 31.519 29.700 -0.110 0.000 1.070 200 E HN 0.565 nan 8.360 nan 0.000 0.401 201 V N 0.131 119.964 119.914 -0.135 0.000 3.547 201 V HA 0.425 4.545 4.120 -0.000 0.000 0.289 201 V C 1.311 177.408 176.094 0.006 0.000 1.226 201 V CA 0.101 62.368 62.300 -0.054 0.000 0.966 201 V CB 0.830 32.544 31.823 -0.182 0.000 1.255 201 V HN 0.626 nan 8.190 nan 0.000 0.466 202 S N -1.239 114.517 115.700 0.093 0.000 2.412 202 S HA 0.064 4.533 4.470 -0.000 0.000 0.223 202 S C 1.194 175.858 174.600 0.105 0.000 1.048 202 S CA 0.497 58.757 58.200 0.099 0.000 0.954 202 S CB -0.583 62.690 63.200 0.121 0.000 0.840 202 S HN 0.731 nan 8.310 nan 0.000 0.503 203 E N 1.369 121.687 120.200 0.198 0.000 2.401 203 E HA 0.025 4.375 4.350 -0.000 0.000 0.203 203 E C 0.483 177.137 176.600 0.091 0.000 1.229 203 E CA 0.602 57.108 56.400 0.175 0.000 1.000 203 E CB -0.579 29.311 29.700 0.316 0.000 1.052 203 E HN 0.662 nan 8.360 nan 0.000 0.497 204 E N -0.121 120.106 120.200 0.045 0.000 3.649 204 E HA -0.275 4.075 4.350 -0.000 0.000 0.305 204 E C -0.201 176.397 176.600 -0.003 0.000 0.760 204 E CA 1.792 58.201 56.400 0.016 0.000 1.038 204 E CB -0.660 29.053 29.700 0.023 0.000 1.531 204 E HN 0.546 nan 8.360 nan 0.000 0.459 205 E N -0.189 120.007 120.200 -0.007 0.000 3.218 205 E HA 0.478 4.828 4.350 -0.000 0.000 0.265 205 E C 0.550 177.088 176.600 -0.104 0.000 1.393 205 E CA 0.082 56.464 56.400 -0.029 0.000 1.160 205 E CB 0.578 30.288 29.700 0.017 0.000 1.272 205 E HN 0.359 nan 8.360 nan 0.000 0.720 206 R N -0.443 120.005 120.500 -0.088 0.000 2.739 206 R HA 0.384 4.724 4.340 -0.000 0.000 0.266 206 R C -1.742 174.564 176.300 0.009 0.000 1.044 206 R CA -0.771 55.253 56.100 -0.127 0.000 0.885 206 R CB 0.434 30.654 30.300 -0.134 0.000 1.260 206 R HN 0.504 nan 8.270 nan 0.000 0.477 207 F N -0.962 118.941 119.950 -0.078 0.000 2.629 207 F HA 0.778 5.305 4.527 -0.001 0.000 0.316 207 F C -0.836 174.960 175.800 -0.006 0.000 1.081 207 F CA -0.800 57.184 58.000 -0.027 0.000 0.954 207 F CB 1.901 40.894 39.000 -0.013 0.000 1.337 207 F HN 0.717 nan 8.300 nan 0.000 0.474 208 T N 0.388 115.068 114.554 0.210 0.000 2.925 208 T HA 0.783 5.133 4.350 -0.000 0.000 0.285 208 T C -0.876 173.952 174.700 0.213 0.000 1.021 208 T CA -0.752 61.417 62.100 0.115 0.000 1.042 208 T CB 1.646 70.580 68.868 0.111 0.000 1.037 208 T HN 0.772 nan 8.240 nan 0.000 0.481 209 L N 1.350 122.650 121.223 0.128 0.000 2.362 209 L HA 0.777 5.117 4.340 -0.000 0.000 0.271 209 L C -0.187 176.744 176.870 0.101 0.000 1.002 209 L CA -1.334 53.591 54.840 0.142 0.000 0.818 209 L CB 2.048 44.183 42.059 0.128 0.000 1.298 209 L HN 0.987 nan 8.230 nan 0.000 0.420 210 A N 1.531 124.409 122.820 0.096 0.000 2.355 210 A HA 0.686 5.006 4.320 -0.000 0.000 0.317 210 A C -1.553 176.084 177.584 0.088 0.000 1.094 210 A CA -0.413 51.678 52.037 0.091 0.000 0.764 210 A CB 1.605 20.658 19.000 0.087 0.000 1.230 210 A HN 0.676 nan 8.150 nan 0.000 0.448 211 D N 1.365 121.819 120.400 0.090 0.000 2.896 211 D HA 0.565 5.205 4.640 -0.000 0.000 0.241 211 D C -1.196 175.168 176.300 0.106 0.000 1.188 211 D CA -0.188 53.871 54.000 0.099 0.000 0.879 211 D CB 1.137 41.975 40.800 0.063 0.000 1.553 211 D HN 0.352 nan 8.370 nan 0.000 0.515 212 I N 4.509 125.175 120.570 0.160 0.000 2.460 212 I HA 0.311 4.481 4.170 -0.000 0.000 0.277 212 I C -2.082 174.059 176.117 0.040 0.000 1.057 212 I CA -1.807 59.570 61.300 0.130 0.000 1.179 212 I CB 1.245 39.394 38.000 0.248 0.000 1.329 212 I HN 0.176 nan 8.210 nan 0.000 0.478 213 P HA 0.310 nan 4.420 nan 0.000 0.269 213 P C 0.028 177.299 177.300 -0.049 0.000 1.209 213 P CA -0.099 62.983 63.100 -0.030 0.000 0.776 213 P CB 0.943 32.637 31.700 -0.009 0.000 0.876 214 G N 0.977 109.736 108.800 -0.069 0.000 2.698 214 G HA2 0.559 4.519 3.960 -0.000 0.000 0.293 214 G HA3 0.559 4.519 3.960 -0.000 0.000 0.293 214 G C -1.511 173.359 174.900 -0.050 0.000 1.437 214 G CA -0.655 44.405 45.100 -0.067 0.000 0.852 214 G HN 0.391 nan 8.290 nan 0.000 0.499 215 I N 2.243 122.792 120.570 -0.035 0.000 2.310 215 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 215 I C 0.199 176.305 176.117 -0.018 0.000 1.073 215 I CA -0.361 60.926 61.300 -0.020 0.000 1.216 215 I CB 0.227 38.219 38.000 -0.013 0.000 1.415 215 I HN 0.497 nan 8.210 nan 0.000 0.480 216 I N 1.408 121.971 120.570 -0.013 0.000 3.343 216 I HA 0.583 4.753 4.170 -0.000 0.000 0.315 216 I C -0.535 175.600 176.117 0.029 0.000 1.153 216 I CA -1.095 60.205 61.300 -0.000 0.000 0.952 216 I CB 1.634 39.621 38.000 -0.022 0.000 1.287 216 I HN 0.209 nan 8.210 nan 0.000 0.472 217 E N 1.204 121.431 120.200 0.045 0.000 2.373 217 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 217 E C 0.071 176.725 176.600 0.090 0.000 1.073 217 E CA -0.492 55.938 56.400 0.050 0.000 0.894 217 E CB 1.027 30.749 29.700 0.037 0.000 1.008 217 E HN 0.815 nan 8.360 nan 0.000 0.420 218 G N 0.410 109.226 108.800 0.026 0.000 2.636 218 G HA2 0.179 4.139 3.960 -0.000 0.000 0.246 218 G HA3 0.179 4.139 3.960 -0.000 0.000 0.246 218 G C 0.924 175.707 174.900 -0.195 0.000 1.216 218 G CA 0.125 45.196 45.100 -0.049 0.000 0.854 218 G HN 0.578 nan 8.290 nan 0.000 0.572 219 A N 0.610 123.044 122.820 -0.643 0.000 2.032 219 A HA -0.114 4.205 4.320 -0.000 0.000 0.221 219 A C 2.663 180.059 177.584 -0.314 0.000 1.165 219 A CA 2.455 53.977 52.037 -0.858 0.000 0.645 219 A CB -0.711 17.594 19.000 -1.159 0.000 0.807 219 A HN 0.859 nan 8.150 nan 0.000 0.453 220 S N -0.394 115.177 115.700 -0.216 0.000 2.383 220 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 220 S C 1.615 176.176 174.600 -0.066 0.000 1.030 220 S CA 1.506 59.637 58.200 -0.114 0.000 1.002 220 S CB -0.376 62.771 63.200 -0.087 0.000 0.829 220 S HN 0.582 nan 8.310 nan 0.000 0.467 221 E N 0.509 120.679 120.200 -0.051 0.000 2.516 221 E HA 0.083 4.433 4.350 -0.000 0.000 0.199 221 E C 1.405 178.007 176.600 0.003 0.000 1.069 221 E CA 0.595 56.986 56.400 -0.015 0.000 0.876 221 E CB -0.963 28.737 29.700 0.000 0.000 0.843 221 E HN 0.648 nan 8.360 nan 0.000 0.530 222 G N 2.059 110.860 108.800 0.001 0.000 2.341 222 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.292 222 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.292 222 G C 0.728 175.663 174.900 0.057 0.000 1.021 222 G CA 0.989 46.106 45.100 0.029 0.000 0.905 222 G HN 0.340 nan 8.290 nan 0.000 0.508 223 K N -0.264 120.184 120.400 0.079 0.000 2.358 223 K HA 0.423 4.743 4.320 -0.000 0.000 0.200 223 K C 1.646 178.306 176.600 0.100 0.000 1.030 223 K CA 0.164 56.497 56.287 0.077 0.000 1.097 223 K CB 0.684 33.219 32.500 0.059 0.000 0.862 223 K HN 1.310 nan 8.250 nan 0.000 0.534 224 G N 1.634 110.537 108.800 0.172 0.000 2.749 224 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 224 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 224 G C 0.405 175.307 174.900 0.002 0.000 1.364 224 G CA -0.405 44.791 45.100 0.161 0.000 0.888 224 G HN 0.149 nan 8.290 nan 0.000 0.566 225 L N 1.438 122.571 121.223 -0.151 0.000 2.418 225 L HA 0.416 4.756 4.340 -0.000 0.000 0.218 225 L C 1.701 178.510 176.870 -0.103 0.000 1.125 225 L CA 0.944 55.601 54.840 -0.304 0.000 0.835 225 L CB -1.037 40.719 42.059 -0.506 0.000 0.953 225 L HN 2.130 nan 8.230 nan 0.000 0.454 226 G N -0.041 108.758 108.800 -0.002 0.000 2.675 226 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.686 226 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.686 226 G C -0.196 174.732 174.900 0.046 0.000 1.215 226 G CA -0.294 44.825 45.100 0.031 0.000 0.777 226 G HN -0.037 nan 8.290 nan 0.000 0.638 227 L N 0.645 121.876 121.223 0.013 0.000 2.093 227 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 227 L C 2.504 179.332 176.870 -0.071 0.000 1.085 227 L CA 2.953 57.758 54.840 -0.059 0.000 0.755 227 L CB -0.413 41.643 42.059 -0.005 0.000 0.904 227 L HN 0.896 nan 8.230 nan 0.000 0.435 228 E N -1.152 119.061 120.200 0.022 0.000 2.077 228 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 228 E C 2.156 178.825 176.600 0.116 0.000 0.989 228 E CA 1.525 57.974 56.400 0.081 0.000 0.800 228 E CB -0.357 29.384 29.700 0.067 0.000 0.746 228 E HN 0.535 nan 8.360 nan 0.000 0.452 229 F N 1.221 121.125 119.950 -0.075 0.000 2.102 229 F HA -0.134 4.393 4.527 0.001 0.000 0.298 229 F C 1.854 177.608 175.800 -0.077 0.000 1.105 229 F CA 1.315 59.255 58.000 -0.101 0.000 1.239 229 F CB -0.267 38.653 39.000 -0.134 0.000 0.991 229 F HN -0.012 nan 8.300 nan 0.000 0.474 230 L N 0.197 121.252 121.223 -0.279 0.000 2.083 230 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 230 L C 2.638 179.174 176.870 -0.555 0.000 1.083 230 L CA 1.438 55.972 54.840 -0.510 0.000 0.752 230 L CB -0.659 41.064 42.059 -0.561 0.000 0.899 230 L HN 0.093 nan 8.230 nan 0.000 0.433 231 R N -1.190 119.054 120.500 -0.428 0.000 2.148 231 R HA -0.135 4.205 4.340 -0.000 0.000 0.227 231 R C 2.124 178.321 176.300 -0.172 0.000 1.103 231 R CA 0.998 56.966 56.100 -0.219 0.000 0.983 231 R CB -0.280 29.962 30.300 -0.096 0.000 0.874 231 R HN 0.439 nan 8.270 nan 0.000 0.451 232 H N -0.174 118.735 119.070 -0.268 0.000 2.343 232 H HA -0.005 4.551 4.556 0.000 0.000 0.303 232 H C 1.672 176.826 175.328 -0.291 0.000 1.068 232 H CA 0.995 56.904 56.048 -0.232 0.000 1.359 232 H CB 0.026 29.647 29.762 -0.235 0.000 1.402 232 H HN -0.025 nan 8.280 nan 0.000 0.515 233 I N 0.722 121.050 120.570 -0.403 0.000 2.756 233 I HA -0.124 4.046 4.170 -0.000 0.000 0.262 233 I C 2.114 178.117 176.117 -0.191 0.000 1.225 233 I CA 0.705 61.767 61.300 -0.396 0.000 1.472 233 I CB -0.436 37.125 38.000 -0.732 0.000 1.094 233 I HN 0.268 nan 8.210 nan 0.000 0.454 234 A N -0.132 122.612 122.820 -0.127 0.000 2.067 234 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 234 A C 1.577 179.151 177.584 -0.016 0.000 1.158 234 A CA 0.812 52.852 52.037 0.005 0.000 0.661 234 A CB -0.366 18.723 19.000 0.149 0.000 0.801 234 A HN 0.219 nan 8.150 nan 0.000 0.452 235 R N 1.457 121.930 120.500 -0.045 0.000 4.609 235 R HA 0.145 4.485 4.340 -0.000 0.000 0.235 235 R C -0.179 176.097 176.300 -0.039 0.000 1.836 235 R CA 0.687 56.765 56.100 -0.038 0.000 1.564 235 R CB -1.448 28.844 30.300 -0.013 0.000 1.382 235 R HN 0.646 nan 8.270 nan 0.000 0.776 236 T N -4.181 110.352 114.554 -0.035 0.000 2.865 236 T HA 0.491 4.841 4.350 -0.000 0.000 0.294 236 T C 0.867 175.553 174.700 -0.023 0.000 1.119 236 T CA -0.967 61.119 62.100 -0.024 0.000 1.007 236 T CB 2.238 71.090 68.868 -0.027 0.000 1.225 236 T HN 0.143 nan 8.240 nan 0.000 0.515 237 R N -0.581 119.908 120.500 -0.018 0.000 2.206 237 R HA 0.502 4.842 4.340 -0.000 0.000 0.198 237 R C -0.178 176.103 176.300 -0.031 0.000 0.986 237 R CA 0.175 56.260 56.100 -0.025 0.000 1.029 237 R CB 0.531 30.819 30.300 -0.021 0.000 0.966 237 R HN 0.435 nan 8.270 nan 0.000 0.487 238 V N 1.445 121.339 119.914 -0.034 0.000 2.888 238 V HA 0.325 4.445 4.120 -0.000 0.000 0.309 238 V C -0.920 175.150 176.094 -0.041 0.000 1.114 238 V CA -0.847 61.430 62.300 -0.038 0.000 0.940 238 V CB 2.711 34.494 31.823 -0.068 0.000 1.021 238 V HN 0.049 nan 8.190 nan 0.000 0.426 239 L N 4.442 125.639 121.223 -0.043 0.000 2.295 239 L HA 0.610 4.950 4.340 -0.000 0.000 0.285 239 L C -0.864 175.946 176.870 -0.100 0.000 1.035 239 L CA -0.674 54.094 54.840 -0.120 0.000 0.806 239 L CB 1.708 43.635 42.059 -0.220 0.000 1.214 239 L HN 0.475 nan 8.230 nan 0.000 0.426 240 L N 3.997 125.150 121.223 -0.116 0.000 2.316 240 L HA 0.425 4.765 4.340 -0.000 0.000 0.280 240 L C -1.032 175.808 176.870 -0.050 0.000 1.006 240 L CA -0.052 54.781 54.840 -0.012 0.000 0.836 240 L CB 0.686 42.764 42.059 0.033 0.000 1.221 240 L HN 0.232 nan 8.230 nan 0.000 0.418 241 Y N 4.184 124.521 120.300 0.062 0.000 2.359 241 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 241 Y C 0.237 176.174 175.900 0.061 0.000 1.058 241 Y CA -0.245 57.895 58.100 0.068 0.000 1.244 241 Y CB 1.148 39.648 38.460 0.066 0.000 1.187 241 Y HN 0.310 nan 8.280 nan 0.000 0.510 242 V N 5.917 125.936 119.914 0.175 0.000 2.459 242 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 242 V C -0.254 175.918 176.094 0.130 0.000 1.029 242 V CA -0.951 61.423 62.300 0.125 0.000 0.874 242 V CB 1.492 33.364 31.823 0.081 0.000 0.985 242 V HN 0.573 nan 8.190 nan 0.000 0.438 243 L N 2.856 124.142 121.223 0.105 0.000 2.388 243 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 243 L C -0.667 176.241 176.870 0.064 0.000 0.998 243 L CA -0.700 54.196 54.840 0.093 0.000 0.817 243 L CB 2.291 44.400 42.059 0.084 0.000 1.338 243 L HN 0.504 nan 8.230 nan 0.000 0.414 244 D N 1.421 121.854 120.400 0.055 0.000 2.365 244 D HA 0.268 4.908 4.640 -0.000 0.000 0.237 244 D C 0.786 177.101 176.300 0.026 0.000 1.190 244 D CA -0.085 53.937 54.000 0.036 0.000 0.867 244 D CB 2.072 42.889 40.800 0.028 0.000 1.050 244 D HN 0.646 nan 8.370 nan 0.000 0.491 245 A N 3.670 126.504 122.820 0.024 0.000 2.076 245 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 245 A C 1.670 179.260 177.584 0.010 0.000 1.160 245 A CA 1.588 53.636 52.037 0.018 0.000 0.653 245 A CB -0.071 18.940 19.000 0.018 0.000 0.801 245 A HN 0.586 nan 8.150 nan 0.000 0.455 246 A N -1.359 121.466 122.820 0.008 0.000 2.507 246 A HA 0.391 4.711 4.320 -0.000 0.000 0.270 246 A C 0.176 177.758 177.584 -0.003 0.000 1.318 246 A CA 0.251 52.290 52.037 0.003 0.000 0.924 246 A CB 0.058 19.060 19.000 0.003 0.000 1.061 246 A HN 0.210 nan 8.150 nan 0.000 0.516 247 D N 1.094 121.491 120.400 -0.005 0.000 2.586 247 D HA 0.140 4.780 4.640 -0.000 0.000 0.254 247 D C -0.581 175.704 176.300 -0.024 0.000 1.248 247 D CA -0.035 53.955 54.000 -0.017 0.000 0.843 247 D CB 0.064 40.852 40.800 -0.021 0.000 1.332 247 D HN 0.156 nan 8.370 nan 0.000 0.523 248 E N 0.551 120.738 120.200 -0.022 0.000 2.252 248 E HA -0.191 4.159 4.350 -0.000 0.000 0.218 248 E C -1.775 174.814 176.600 -0.017 0.000 1.253 248 E CA 0.191 56.576 56.400 -0.024 0.000 0.705 248 E CB -0.886 28.789 29.700 -0.041 0.000 1.172 248 E HN 0.440 nan 8.360 nan 0.000 0.369 249 P HA -0.200 nan 4.420 nan 0.000 0.215 249 P C 1.785 179.088 177.300 0.005 0.000 1.163 249 P CA 0.714 63.818 63.100 0.008 0.000 0.894 249 P CB 0.045 31.751 31.700 0.010 0.000 0.791 250 L N 0.179 121.400 121.223 -0.003 0.000 1.994 250 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 250 L C 1.814 178.678 176.870 -0.009 0.000 1.071 250 L CA 2.267 57.102 54.840 -0.008 0.000 0.745 250 L CB -1.155 40.899 42.059 -0.009 0.000 0.892 250 L HN -0.011 nan 8.230 nan 0.000 0.431 251 K N -1.043 119.349 120.400 -0.012 0.000 2.148 251 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 251 K C 1.840 178.433 176.600 -0.012 0.000 1.050 251 K CA 1.680 57.958 56.287 -0.015 0.000 0.942 251 K CB -0.082 32.404 32.500 -0.024 0.000 0.724 251 K HN 0.403 nan 8.250 nan 0.000 0.446 252 T N 1.831 116.378 114.554 -0.012 0.000 2.777 252 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 252 T C 1.713 176.457 174.700 0.074 0.000 1.040 252 T CA 0.792 62.895 62.100 0.006 0.000 1.141 252 T CB -0.128 68.743 68.868 0.005 0.000 0.868 252 T HN 0.080 nan 8.240 nan 0.000 0.444 253 L N 1.589 122.837 121.223 0.042 0.000 2.046 253 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 253 L C 2.279 179.143 176.870 -0.011 0.000 1.077 253 L CA 1.790 56.637 54.840 0.011 0.000 0.747 253 L CB -0.628 41.405 42.059 -0.043 0.000 0.896 253 L HN 0.253 nan 8.230 nan 0.000 0.432 254 E N -1.242 118.955 120.200 -0.006 0.000 2.110 254 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 254 E C 1.913 178.536 176.600 0.038 0.000 0.988 254 E CA 1.715 58.115 56.400 -0.001 0.000 0.804 254 E CB -0.311 29.389 29.700 -0.001 0.000 0.745 254 E HN 0.531 nan 8.360 nan 0.000 0.458 255 T N 1.567 116.158 114.554 0.062 0.000 2.821 255 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 255 T C 1.961 176.765 174.700 0.173 0.000 1.046 255 T CA 0.692 62.854 62.100 0.104 0.000 1.139 255 T CB -0.085 68.837 68.868 0.091 0.000 0.871 255 T HN 0.071 nan 8.240 nan 0.000 0.454 256 L N 0.362 121.709 121.223 0.207 0.000 2.005 256 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 256 L C 3.018 180.036 176.870 0.248 0.000 1.072 256 L CA 1.155 56.157 54.840 0.270 0.000 0.744 256 L CB -0.413 41.859 42.059 0.356 0.000 0.895 256 L HN 0.079 nan 8.230 nan 0.000 0.433 257 R N 0.392 120.970 120.500 0.131 0.000 2.091 257 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 257 R C 2.190 178.561 176.300 0.119 0.000 1.136 257 R CA 1.348 57.501 56.100 0.089 0.000 0.959 257 R CB -0.530 29.725 30.300 -0.074 0.000 0.856 257 R HN 0.368 nan 8.270 nan 0.000 0.437 258 K N 1.265 121.723 120.400 0.096 0.000 2.063 258 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 258 K C 2.023 178.695 176.600 0.121 0.000 1.048 258 K CA 1.766 58.108 56.287 0.092 0.000 0.928 258 K CB -0.010 32.535 32.500 0.074 0.000 0.713 258 K HN 0.201 nan 8.250 nan 0.000 0.442 259 E N -0.007 120.281 120.200 0.147 0.000 2.107 259 E HA -0.120 4.229 4.350 -0.000 0.000 0.191 259 E C 1.840 178.559 176.600 0.197 0.000 0.982 259 E CA 0.845 57.340 56.400 0.158 0.000 0.809 259 E CB 0.204 29.997 29.700 0.154 0.000 0.756 259 E HN 0.141 nan 8.360 nan 0.000 0.459 260 V N 0.705 120.754 119.914 0.224 0.000 2.343 260 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 260 V C 2.373 178.620 176.094 0.255 0.000 1.051 260 V CA 1.906 64.368 62.300 0.271 0.000 1.036 260 V CB -0.765 31.238 31.823 0.300 0.000 0.654 260 V HN 0.510 nan 8.190 nan 0.000 0.451 261 G N -0.444 108.467 108.800 0.184 0.000 2.402 261 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 261 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 261 G C 1.764 176.729 174.900 0.108 0.000 1.162 261 G CA 0.903 46.081 45.100 0.128 0.000 0.777 261 G HN 0.596 nan 8.290 nan 0.000 0.539 262 A N -0.080 122.815 122.820 0.125 0.000 1.978 262 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 262 A C 2.179 179.846 177.584 0.138 0.000 1.170 262 A CA 1.800 53.902 52.037 0.109 0.000 0.636 262 A CB -0.559 18.509 19.000 0.112 0.000 0.810 262 A HN 0.557 nan 8.150 nan 0.000 0.448 263 Y N -0.043 120.293 120.300 0.060 0.000 2.243 263 Y HA 0.123 4.672 4.550 -0.001 0.000 0.293 263 Y C 0.019 175.949 175.900 0.051 0.000 1.124 263 Y CA 1.216 59.349 58.100 0.055 0.000 1.159 263 Y CB 0.449 38.949 38.460 0.066 0.000 1.008 263 Y HN 0.312 nan 8.280 nan 0.000 0.527 264 D N -1.318 118.953 120.400 -0.214 0.000 2.369 264 D HA 0.152 4.792 4.640 -0.000 0.000 0.212 264 D C -2.525 173.758 176.300 -0.028 0.000 1.326 264 D CA -1.261 52.574 54.000 -0.274 0.000 0.933 264 D CB 1.673 42.143 40.800 -0.551 0.000 1.516 264 D HN -0.103 nan 8.370 nan 0.000 0.557 265 P HA -0.138 nan 4.420 nan 0.000 0.218 265 P C 1.153 178.516 177.300 0.106 0.000 1.146 265 P CA 1.479 64.612 63.100 0.056 0.000 0.820 265 P CB 0.337 32.054 31.700 0.028 0.000 0.778 266 A N -0.830 122.093 122.820 0.172 0.000 2.015 266 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 266 A C 2.027 179.669 177.584 0.096 0.000 1.163 266 A CA 1.100 53.243 52.037 0.175 0.000 0.646 266 A CB -1.369 17.792 19.000 0.269 0.000 0.806 266 A HN 0.084 nan 8.150 nan 0.000 0.448 267 L N -0.456 120.830 121.223 0.106 0.000 2.131 267 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 267 L C 2.324 179.275 176.870 0.135 0.000 1.092 267 L CA 1.357 56.268 54.840 0.118 0.000 0.759 267 L CB -1.150 41.013 42.059 0.174 0.000 0.903 267 L HN 0.439 nan 8.230 nan 0.000 0.435 268 L N -1.031 120.272 121.223 0.133 0.000 2.217 268 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 268 L C 2.559 179.487 176.870 0.096 0.000 1.107 268 L CA 0.685 55.603 54.840 0.131 0.000 0.783 268 L CB -0.326 41.793 42.059 0.100 0.000 0.919 268 L HN 0.234 nan 8.230 nan 0.000 0.442 269 R N -0.230 120.316 120.500 0.075 0.000 2.200 269 R HA 0.009 4.349 4.340 -0.000 0.000 0.208 269 R C 1.127 177.449 176.300 0.037 0.000 1.033 269 R CA -0.137 55.992 56.100 0.049 0.000 1.000 269 R CB -0.055 30.268 30.300 0.038 0.000 0.906 269 R HN 0.226 nan 8.270 nan 0.000 0.462 270 R N 2.627 123.154 120.500 0.044 0.000 2.623 270 R HA 0.034 4.373 4.340 -0.000 0.000 0.271 270 R C -2.306 174.017 176.300 0.039 0.000 1.043 270 R CA -1.323 54.793 56.100 0.026 0.000 1.083 270 R CB 0.238 30.554 30.300 0.027 0.000 0.974 270 R HN -0.199 nan 8.270 nan 0.000 0.436 271 P HA -0.014 nan 4.420 nan 0.000 0.260 271 P C -1.230 176.094 177.300 0.041 0.000 1.185 271 P CA 0.701 63.811 63.100 0.017 0.000 0.763 271 P CB 0.944 32.637 31.700 -0.011 0.000 0.776 272 S N 2.273 118.020 115.700 0.077 0.000 2.667 272 S HA 0.788 5.258 4.470 -0.000 0.000 0.292 272 S C -1.007 173.670 174.600 0.128 0.000 1.126 272 S CA -0.522 57.763 58.200 0.141 0.000 0.881 272 S CB 1.407 64.792 63.200 0.307 0.000 1.132 272 S HN 0.292 nan 8.310 nan 0.000 0.492 273 L N 0.924 122.252 121.223 0.175 0.000 2.479 273 L HA 0.781 5.121 4.340 -0.000 0.000 0.255 273 L C -1.879 175.113 176.870 0.203 0.000 1.026 273 L CA -0.522 54.398 54.840 0.133 0.000 0.842 273 L CB 1.935 44.039 42.059 0.074 0.000 1.444 273 L HN 0.500 nan 8.230 nan 0.000 0.409 274 V N 2.268 122.265 119.914 0.138 0.000 2.487 274 V HA 0.854 4.974 4.120 -0.000 0.000 0.298 274 V C -0.197 175.960 176.094 0.105 0.000 1.028 274 V CA -0.388 62.000 62.300 0.147 0.000 0.860 274 V CB 1.447 33.320 31.823 0.084 0.000 0.991 274 V HN 0.932 nan 8.190 nan 0.000 0.427 275 A N 5.163 128.050 122.820 0.112 0.000 2.256 275 A HA 0.717 5.037 4.320 -0.000 0.000 0.317 275 A C -0.766 176.862 177.584 0.074 0.000 1.318 275 A CA -0.451 51.636 52.037 0.083 0.000 0.894 275 A CB 0.570 19.618 19.000 0.081 0.000 1.165 275 A HN 0.799 nan 8.150 nan 0.000 0.525 276 L N 3.260 124.518 121.223 0.057 0.000 2.295 276 L HA 0.337 4.677 4.340 -0.000 0.000 0.288 276 L C -0.039 176.856 176.870 0.042 0.000 1.079 276 L CA 0.113 54.982 54.840 0.048 0.000 0.830 276 L CB -0.192 41.888 42.059 0.036 0.000 1.200 276 L HN 0.751 nan 8.230 nan 0.000 0.438 277 N N 3.226 121.952 118.700 0.043 0.000 2.502 277 N HA 0.368 5.108 4.740 -0.000 0.000 0.280 277 N C -0.649 174.878 175.510 0.029 0.000 1.223 277 N CA -0.409 52.663 53.050 0.036 0.000 0.966 277 N CB 0.904 39.415 38.487 0.040 0.000 1.203 277 N HN 0.423 nan 8.380 nan 0.000 0.565 278 K N -0.463 119.951 120.400 0.024 0.000 3.244 278 K HA -0.110 4.210 4.320 -0.000 0.000 0.270 278 K C 0.187 176.797 176.600 0.016 0.000 1.016 278 K CA 0.686 56.984 56.287 0.018 0.000 0.754 278 K CB -2.043 30.468 32.500 0.018 0.000 1.326 278 K HN 0.408 nan 8.250 nan 0.000 0.465 279 V N -3.724 116.200 119.914 0.016 0.000 3.319 279 V HA 0.063 4.183 4.120 -0.000 0.000 0.317 279 V C 1.439 177.540 176.094 0.012 0.000 1.411 279 V CA 0.129 62.438 62.300 0.014 0.000 1.112 279 V CB 0.496 32.328 31.823 0.016 0.000 1.031 279 V HN 0.162 nan 8.190 nan 0.000 0.448 280 D N 1.809 122.216 120.400 0.011 0.000 2.149 280 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 280 D C 1.669 177.974 176.300 0.008 0.000 0.990 280 D CA 1.679 55.685 54.000 0.010 0.000 0.839 280 D CB 0.213 41.019 40.800 0.009 0.000 0.948 280 D HN 0.476 nan 8.370 nan 0.000 0.460 281 L N 0.394 121.621 121.223 0.007 0.000 2.700 281 L HA 0.133 4.473 4.340 -0.000 0.000 0.234 281 L C -0.064 176.809 176.870 0.006 0.000 1.156 281 L CA -0.322 54.522 54.840 0.006 0.000 0.946 281 L CB 0.312 42.374 42.059 0.005 0.000 1.216 281 L HN -0.122 nan 8.230 nan 0.000 0.493 282 L N 0.056 121.283 121.223 0.007 0.000 2.343 282 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 282 L C 0.631 177.504 176.870 0.006 0.000 1.056 282 L CA -0.179 54.664 54.840 0.006 0.000 0.804 282 L CB 0.865 42.928 42.059 0.007 0.000 1.203 282 L HN -0.050 nan 8.230 nan 0.000 0.440 283 E N 2.053 122.256 120.200 0.005 0.000 2.404 283 E HA 0.019 4.369 4.350 -0.000 0.000 0.261 283 E C 0.812 177.415 176.600 0.006 0.000 1.074 283 E CA -0.175 56.228 56.400 0.005 0.000 0.917 283 E CB 0.639 30.342 29.700 0.004 0.000 0.965 283 E HN 0.431 nan 8.360 nan 0.000 0.433 284 E N 1.703 121.907 120.200 0.006 0.000 2.097 284 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 284 E C 1.612 178.216 176.600 0.006 0.000 1.000 284 E CA 1.301 57.705 56.400 0.007 0.000 0.804 284 E CB 0.131 29.835 29.700 0.007 0.000 0.740 284 E HN 0.462 nan 8.360 nan 0.000 0.454 285 E N 0.546 120.749 120.200 0.005 0.000 2.153 285 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 285 E C 1.791 178.394 176.600 0.005 0.000 0.988 285 E CA 1.187 57.590 56.400 0.005 0.000 0.811 285 E CB -0.155 29.547 29.700 0.004 0.000 0.746 285 E HN 0.243 nan 8.360 nan 0.000 0.466 286 A N -0.364 122.459 122.820 0.005 0.000 1.929 286 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 286 A C 2.395 179.983 177.584 0.006 0.000 1.176 286 A CA 1.271 53.311 52.037 0.005 0.000 0.628 286 A CB -0.467 18.536 19.000 0.004 0.000 0.816 286 A HN 0.183 nan 8.150 nan 0.000 0.444 287 V N 0.304 120.223 119.914 0.007 0.000 2.307 287 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 287 V C 2.520 178.619 176.094 0.009 0.000 1.045 287 V CA 2.336 64.642 62.300 0.010 0.000 1.024 287 V CB -0.641 31.189 31.823 0.011 0.000 0.651 287 V HN 0.676 nan 8.190 nan 0.000 0.449 288 K N 0.328 120.733 120.400 0.008 0.000 2.063 288 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 288 K C 2.206 178.810 176.600 0.006 0.000 1.048 288 K CA 1.621 57.913 56.287 0.007 0.000 0.928 288 K CB -0.372 32.132 32.500 0.006 0.000 0.713 288 K HN 0.416 nan 8.250 nan 0.000 0.442 289 A N 1.340 124.163 122.820 0.005 0.000 1.908 289 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 289 A C 2.142 179.728 177.584 0.003 0.000 1.181 289 A CA 1.380 53.419 52.037 0.003 0.000 0.627 289 A CB -0.632 18.370 19.000 0.003 0.000 0.818 289 A HN 0.359 nan 8.150 nan 0.000 0.445 290 L N -1.011 120.214 121.223 0.005 0.000 2.027 290 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 290 L C 3.157 180.031 176.870 0.006 0.000 1.074 290 L CA 1.082 55.925 54.840 0.005 0.000 0.745 290 L CB -0.552 41.511 42.059 0.008 0.000 0.898 290 L HN 0.471 nan 8.230 nan 0.000 0.433 291 A N 0.136 122.961 122.820 0.008 0.000 1.873 291 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 291 A C 1.866 179.453 177.584 0.005 0.000 1.193 291 A CA 2.278 54.320 52.037 0.009 0.000 0.629 291 A CB -0.754 18.253 19.000 0.011 0.000 0.826 291 A HN 0.413 nan 8.150 nan 0.000 0.447 292 D N 0.036 120.438 120.400 0.004 0.000 2.123 292 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 292 D C 2.196 178.495 176.300 -0.001 0.000 0.992 292 D CA 1.662 55.663 54.000 0.001 0.000 0.833 292 D CB -0.569 40.231 40.800 0.002 0.000 0.954 292 D HN 0.457 nan 8.370 nan 0.000 0.455 293 A N 0.541 123.360 122.820 -0.001 0.000 1.902 293 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 293 A C 2.387 179.967 177.584 -0.007 0.000 1.181 293 A CA 0.951 52.986 52.037 -0.004 0.000 0.623 293 A CB -0.743 18.256 19.000 -0.003 0.000 0.818 293 A HN 0.211 nan 8.150 nan 0.000 0.443 294 L N -0.949 120.270 121.223 -0.006 0.000 2.109 294 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 294 L C 3.048 179.908 176.870 -0.016 0.000 1.086 294 L CA 0.871 55.705 54.840 -0.011 0.000 0.760 294 L CB -0.525 41.532 42.059 -0.004 0.000 0.910 294 L HN 0.427 nan 8.230 nan 0.000 0.437 295 A N 0.248 123.063 122.820 -0.008 0.000 1.972 295 A HA -0.245 4.074 4.320 -0.000 0.000 0.219 295 A C 2.302 179.878 177.584 -0.012 0.000 1.169 295 A CA 1.598 53.631 52.037 -0.008 0.000 0.635 295 A CB -0.479 18.520 19.000 -0.001 0.000 0.810 295 A HN 0.280 nan 8.150 nan 0.000 0.446 296 R N 0.587 121.081 120.500 -0.011 0.000 2.241 296 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 296 R C 1.278 177.568 176.300 -0.017 0.000 1.101 296 R CA 1.406 57.499 56.100 -0.011 0.000 0.995 296 R CB -0.415 29.880 30.300 -0.009 0.000 0.870 296 R HN 0.503 nan 8.270 nan 0.000 0.463 297 E N -0.990 119.195 120.200 -0.025 0.000 2.478 297 E HA 0.036 4.386 4.350 -0.000 0.000 0.198 297 E C 1.096 177.672 176.600 -0.040 0.000 1.046 297 E CA 0.980 57.357 56.400 -0.037 0.000 0.870 297 E CB 0.176 29.841 29.700 -0.057 0.000 0.818 297 E HN 0.576 nan 8.360 nan 0.000 0.527 298 G N 0.278 109.061 108.800 -0.029 0.000 2.284 298 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.201 298 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.201 298 G C 0.205 175.093 174.900 -0.019 0.000 0.998 298 G CA -0.069 45.018 45.100 -0.022 0.000 0.651 298 G HN 0.163 nan 8.290 nan 0.000 0.489 299 L N 1.138 122.344 121.223 -0.028 0.000 2.330 299 L HA 0.832 5.172 4.340 -0.000 0.000 0.271 299 L C 0.920 177.791 176.870 0.002 0.000 1.013 299 L CA -0.774 54.060 54.840 -0.010 0.000 0.816 299 L CB 1.834 43.881 42.059 -0.020 0.000 1.287 299 L HN 0.269 nan 8.230 nan 0.000 0.435 300 A N 1.940 124.770 122.820 0.016 0.000 2.462 300 A HA 0.531 4.851 4.320 -0.000 0.000 0.243 300 A C -0.342 177.258 177.584 0.027 0.000 1.076 300 A CA -0.174 51.874 52.037 0.018 0.000 0.773 300 A CB 0.399 19.410 19.000 0.019 0.000 1.010 300 A HN 0.414 nan 8.150 nan 0.000 0.493 301 V N 3.404 123.333 119.914 0.024 0.000 2.487 301 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 301 V C -0.365 175.747 176.094 0.031 0.000 1.028 301 V CA -0.258 62.061 62.300 0.030 0.000 0.860 301 V CB 1.343 33.179 31.823 0.022 0.000 0.991 301 V HN 0.734 nan 8.190 nan 0.000 0.427 302 L N 6.617 127.864 121.223 0.040 0.000 2.349 302 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 302 L C -2.685 174.208 176.870 0.039 0.000 0.996 302 L CA -1.686 53.176 54.840 0.038 0.000 0.825 302 L CB 2.750 44.835 42.059 0.043 0.000 1.243 302 L HN 0.413 nan 8.230 nan 0.000 0.412 303 P HA 0.239 nan 4.420 nan 0.000 0.280 303 P C -1.077 176.242 177.300 0.032 0.000 1.244 303 P CA -0.275 62.843 63.100 0.030 0.000 0.784 303 P CB 1.367 33.082 31.700 0.024 0.000 0.913 304 V N -0.347 119.586 119.914 0.032 0.000 3.114 304 V HA 0.888 5.008 4.120 -0.000 0.000 0.308 304 V C -0.946 175.163 176.094 0.026 0.000 1.168 304 V CA -0.922 61.396 62.300 0.031 0.000 1.015 304 V CB 2.191 34.036 31.823 0.038 0.000 1.050 304 V HN 0.475 nan 8.190 nan 0.000 0.433 305 S N 1.052 116.765 115.700 0.022 0.000 2.677 305 S HA 0.748 5.218 4.470 -0.000 0.000 0.283 305 S C 0.609 175.217 174.600 0.014 0.000 1.159 305 S CA 0.171 58.382 58.200 0.017 0.000 1.001 305 S CB 1.637 64.846 63.200 0.015 0.000 1.032 305 S HN 1.944 nan 8.310 nan 0.000 0.487 306 A N 4.630 127.457 122.820 0.011 0.000 2.016 306 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 306 A C 1.704 179.289 177.584 0.003 0.000 1.162 306 A CA 0.740 52.780 52.037 0.005 0.000 0.662 306 A CB -0.491 18.511 19.000 0.002 0.000 0.812 306 A HN 0.816 nan 8.150 nan 0.000 0.450 307 L N -0.389 120.837 121.223 0.005 0.000 2.179 307 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 307 L C 2.710 179.583 176.870 0.005 0.000 1.096 307 L CA 1.712 56.555 54.840 0.005 0.000 0.779 307 L CB -0.369 41.694 42.059 0.006 0.000 0.922 307 L HN 0.623 nan 8.230 nan 0.000 0.443 308 T N -5.155 109.403 114.554 0.007 0.000 3.015 308 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 308 T C 1.521 176.226 174.700 0.008 0.000 1.057 308 T CA 0.555 62.660 62.100 0.007 0.000 1.066 308 T CB 0.851 69.725 68.868 0.009 0.000 0.959 308 T HN 0.373 nan 8.240 nan 0.000 0.488 309 G N 1.741 110.547 108.800 0.009 0.000 2.179 309 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.260 309 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.260 309 G C 0.396 175.305 174.900 0.015 0.000 0.977 309 G CA -0.029 45.077 45.100 0.010 0.000 0.641 309 G HN 1.285 nan 8.290 nan 0.000 0.533 310 A N -0.011 122.818 122.820 0.015 0.000 2.548 310 A HA 0.598 4.918 4.320 -0.000 0.000 0.247 310 A C 2.144 179.741 177.584 0.022 0.000 1.067 310 A CA 2.076 54.123 52.037 0.017 0.000 0.757 310 A CB -0.234 18.775 19.000 0.015 0.000 0.996 310 A HN 2.418 nan 8.150 nan 0.000 0.504 311 G N 1.323 110.137 108.800 0.024 0.000 2.267 311 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 311 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 311 G C 0.950 175.872 174.900 0.037 0.000 0.998 311 G CA 0.609 45.727 45.100 0.030 0.000 0.620 311 G HN 0.743 nan 8.290 nan 0.000 0.529 312 L N 0.700 121.944 121.223 0.035 0.000 2.017 312 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 312 L C 0.451 177.352 176.870 0.052 0.000 1.073 312 L CA 2.086 56.952 54.840 0.042 0.000 0.745 312 L CB -1.442 40.636 42.059 0.030 0.000 0.894 312 L HN 0.224 nan 8.230 nan 0.000 0.432 313 P HA -0.197 nan 4.420 nan 0.000 0.215 313 P C 1.531 178.869 177.300 0.063 0.000 1.157 313 P CA 1.907 65.038 63.100 0.051 0.000 0.874 313 P CB -0.002 31.722 31.700 0.039 0.000 0.790 314 A N -0.995 121.857 122.820 0.053 0.000 1.933 314 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 314 A C 2.114 179.737 177.584 0.065 0.000 1.175 314 A CA 1.367 53.435 52.037 0.052 0.000 0.628 314 A CB -1.588 17.436 19.000 0.039 0.000 0.814 314 A HN 0.150 nan 8.150 nan 0.000 0.444 315 L N -0.103 121.163 121.223 0.072 0.000 2.027 315 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 315 L C 2.172 179.120 176.870 0.131 0.000 1.074 315 L CA 2.162 57.054 54.840 0.087 0.000 0.745 315 L CB -0.575 41.535 42.059 0.084 0.000 0.898 315 L HN 0.331 nan 8.230 nan 0.000 0.433 316 K N -0.630 119.868 120.400 0.164 0.000 2.103 316 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 316 K C 1.947 178.721 176.600 0.290 0.000 1.048 316 K CA 1.440 57.893 56.287 0.277 0.000 0.930 316 K CB -0.153 32.465 32.500 0.196 0.000 0.716 316 K HN 0.335 nan 8.250 nan 0.000 0.444 317 E N 0.532 120.845 120.200 0.188 0.000 2.072 317 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 317 E C 2.065 178.716 176.600 0.085 0.000 0.982 317 E CA 1.015 57.515 56.400 0.167 0.000 0.803 317 E CB -0.177 29.587 29.700 0.106 0.000 0.755 317 E HN 0.296 nan 8.360 nan 0.000 0.453 318 A N 1.214 124.066 122.820 0.054 0.000 1.933 318 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 318 A C 2.377 179.939 177.584 -0.036 0.000 1.175 318 A CA 0.953 52.994 52.037 0.008 0.000 0.628 318 A CB -0.629 18.382 19.000 0.019 0.000 0.814 318 A HN 0.153 nan 8.150 nan 0.000 0.444 319 L N -1.683 119.509 121.223 -0.052 0.000 2.005 319 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 319 L C 2.641 179.268 176.870 -0.405 0.000 1.072 319 L CA 1.814 56.508 54.840 -0.244 0.000 0.744 319 L CB -0.831 41.043 42.059 -0.309 0.000 0.895 319 L HN 0.680 nan 8.230 nan 0.000 0.433 320 H N -0.034 118.769 119.070 -0.444 0.000 2.357 320 H HA -0.260 4.296 4.556 -0.000 0.000 0.296 320 H C 2.127 177.359 175.328 -0.160 0.000 1.108 320 H CA 1.306 57.189 56.048 -0.274 0.000 1.273 320 H CB 0.287 30.106 29.762 0.096 0.000 1.367 320 H HN 0.394 nan 8.280 nan 0.000 0.498 321 A N 0.833 123.569 122.820 -0.140 0.000 1.969 321 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 321 A C 2.569 180.081 177.584 -0.120 0.000 1.169 321 A CA 1.091 53.018 52.037 -0.183 0.000 0.635 321 A CB -0.563 18.356 19.000 -0.135 0.000 0.810 321 A HN 0.449 nan 8.150 nan 0.000 0.445 322 L N -0.771 120.381 121.223 -0.117 0.000 2.072 322 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 322 L C 2.508 179.318 176.870 -0.100 0.000 1.079 322 L CA 0.807 55.588 54.840 -0.098 0.000 0.752 322 L CB -0.463 41.539 42.059 -0.095 0.000 0.906 322 L HN 0.233 nan 8.230 nan 0.000 0.436 323 V N -0.077 119.750 119.914 -0.145 0.000 2.295 323 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 323 V C 2.587 178.660 176.094 -0.035 0.000 1.049 323 V CA 1.812 64.049 62.300 -0.104 0.000 1.024 323 V CB -0.660 31.067 31.823 -0.160 0.000 0.648 323 V HN 0.447 nan 8.190 nan 0.000 0.447 324 R N 0.731 121.225 120.500 -0.010 0.000 2.193 324 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 324 R C 2.182 178.467 176.300 -0.025 0.000 1.110 324 R CA 1.511 57.614 56.100 0.005 0.000 0.988 324 R CB -0.195 30.098 30.300 -0.011 0.000 0.871 324 R HN 0.677 nan 8.270 nan 0.000 0.458 325 S N -1.017 114.657 115.700 -0.042 0.000 2.593 325 S HA -0.015 4.455 4.470 -0.000 0.000 0.217 325 S C 0.521 175.100 174.600 -0.035 0.000 0.966 325 S CA 0.112 58.288 58.200 -0.040 0.000 0.914 325 S CB 0.059 63.232 63.200 -0.045 0.000 0.776 325 S HN 0.316 nan 8.310 nan 0.000 0.523 326 T N -0.279 114.255 114.554 -0.033 0.000 2.888 326 T HA 0.648 4.998 4.350 -0.000 0.000 0.284 326 T C -3.362 171.320 174.700 -0.029 0.000 1.017 326 T CA -2.428 59.651 62.100 -0.034 0.000 1.022 326 T CB 1.133 69.980 68.868 -0.036 0.000 1.013 326 T HN -0.131 nan 8.240 nan 0.000 0.465 327 P HA 0.240 nan 4.420 nan 0.000 0.264 327 P C -2.180 175.100 177.300 -0.032 0.000 1.193 327 P CA -0.749 62.329 63.100 -0.037 0.000 0.763 327 P CB -0.064 31.608 31.700 -0.047 0.000 0.810 328 P HA 0.385 nan 4.420 nan 0.000 0.280 328 P C -2.593 174.687 177.300 -0.032 0.000 1.272 328 P CA -2.033 61.057 63.100 -0.017 0.000 0.819 328 P CB -0.323 31.374 31.700 -0.004 0.000 1.122 329 P HA 0.132 nan 4.420 nan 0.000 0.268 329 P C -0.172 177.091 177.300 -0.061 0.000 1.205 329 P CA 0.077 63.160 63.100 -0.028 0.000 0.771 329 P CB 0.239 31.945 31.700 0.010 0.000 0.858 330 E N 3.237 123.353 120.200 -0.140 0.000 2.331 330 E HA 0.263 4.613 4.350 -0.000 0.000 0.272 330 E C -0.536 175.954 176.600 -0.183 0.000 1.036 330 E CA -0.701 55.566 56.400 -0.222 0.000 0.864 330 E CB 0.446 29.902 29.700 -0.407 0.000 1.035 330 E HN 0.197 nan 8.360 nan 0.000 0.408 331 M N 3.415 122.950 119.600 -0.109 0.000 2.211 331 M HA 0.268 4.748 4.480 -0.000 0.000 0.356 331 M C -2.169 174.139 176.300 0.014 0.000 1.216 331 M CA -2.534 52.758 55.300 -0.013 0.000 1.134 331 M CB 0.212 32.813 32.600 0.001 0.000 1.564 331 M HN 0.423 nan 8.290 nan 0.000 0.463 332 P HA 0.059 nan 4.420 nan 0.000 0.267 332 P C -0.351 177.026 177.300 0.129 0.000 1.209 332 P CA 0.143 63.414 63.100 0.285 0.000 0.763 332 P CB 0.392 32.249 31.700 0.261 0.000 0.816 333 K N 4.411 124.879 120.400 0.113 0.000 2.168 333 K HA 0.295 4.615 4.320 -0.000 0.000 0.258 333 K C -2.129 174.505 176.600 0.058 0.000 1.010 333 K CA -2.055 54.267 56.287 0.059 0.000 0.929 333 K CB -0.743 31.781 32.500 0.040 0.000 0.998 333 K HN 0.280 nan 8.250 nan 0.000 0.479 334 P HA -0.110 nan 4.420 nan 0.000 0.261 334 P C 0.948 178.266 177.300 0.031 0.000 1.165 334 P CA 0.079 63.196 63.100 0.030 0.000 0.759 334 P CB 0.332 32.044 31.700 0.020 0.000 0.772 335 V N 4.473 124.403 119.914 0.027 0.000 2.252 335 V HA -0.236 3.884 4.120 -0.000 0.000 0.255 335 V C -0.791 175.315 176.094 0.019 0.000 1.071 335 V CA 2.047 64.360 62.300 0.022 0.000 1.050 335 V CB -2.431 29.400 31.823 0.014 0.000 0.654 335 V HN 0.706 nan 8.190 nan 0.000 0.448 342 A N 0.397 123.219 122.820 0.003 0.000 2.370 342 A HA 0.432 4.752 4.320 -0.000 0.000 0.238 342 A C 0.622 178.203 177.584 -0.005 0.000 1.289 342 A CA 0.545 52.582 52.037 0.001 0.000 0.885 342 A CB -0.349 18.650 19.000 -0.000 0.000 0.961 342 A HN 0.560 nan 8.150 nan 0.000 0.499 343 G N -0.693 108.104 108.800 -0.005 0.000 2.483 343 G HA2 0.453 4.413 3.960 -0.000 0.000 0.248 343 G HA3 0.453 4.413 3.960 -0.000 0.000 0.248 343 G C -0.577 174.312 174.900 -0.018 0.000 1.248 343 G CA -0.013 45.080 45.100 -0.011 0.000 0.838 343 G HN 0.320 nan 8.290 nan 0.000 0.566 344 V N 2.094 121.992 119.914 -0.026 0.000 2.447 344 V HA 0.398 4.518 4.120 -0.000 0.000 0.292 344 V C -0.277 175.791 176.094 -0.043 0.000 1.021 344 V CA -0.656 61.620 62.300 -0.039 0.000 0.850 344 V CB 1.394 33.189 31.823 -0.046 0.000 1.005 344 V HN 0.889 nan 8.190 nan 0.000 0.426 345 E N 3.826 124.000 120.200 -0.043 0.000 2.224 345 E HA 0.616 4.966 4.350 -0.000 0.000 0.265 345 E C -1.636 174.935 176.600 -0.048 0.000 0.878 345 E CA -0.573 55.802 56.400 -0.042 0.000 0.759 345 E CB 2.358 32.042 29.700 -0.027 0.000 1.164 345 E HN 0.446 nan 8.360 nan 0.000 0.414 346 V N 4.987 124.865 119.914 -0.060 0.000 2.348 346 V HA 0.257 4.377 4.120 -0.000 0.000 0.270 346 V C -0.249 175.846 176.094 0.002 0.000 1.037 346 V CA -0.626 61.639 62.300 -0.059 0.000 0.872 346 V CB 1.230 32.962 31.823 -0.151 0.000 1.002 346 V HN 0.471 nan 8.190 nan 0.000 0.464 347 V N 8.044 127.984 119.914 0.042 0.000 2.384 347 V HA 0.378 4.498 4.120 -0.000 0.000 0.287 347 V C -2.363 173.792 176.094 0.102 0.000 1.020 347 V CA -2.102 60.233 62.300 0.059 0.000 0.850 347 V CB 1.956 33.788 31.823 0.014 0.000 0.987 347 V HN 0.698 nan 8.190 nan 0.000 0.436 348 P HA 0.132 nan 4.420 nan 0.000 0.271 348 P C 0.510 177.748 177.300 -0.104 0.000 1.216 348 P CA 0.117 63.196 63.100 -0.036 0.000 0.771 348 P CB 1.022 32.731 31.700 0.016 0.000 0.864 349 V N 0.452 120.254 119.914 -0.186 0.000 3.604 349 V HA 0.765 4.885 4.120 -0.000 0.000 0.277 349 V C 0.289 176.298 176.094 -0.142 0.000 1.399 349 V CA 0.538 62.761 62.300 -0.129 0.000 1.034 349 V CB -0.395 31.364 31.823 -0.108 0.000 0.824 349 V HN 0.600 nan 8.190 nan 0.000 0.439 350 A N -0.277 122.418 122.820 -0.208 0.000 2.452 350 A HA 0.613 4.933 4.320 -0.000 0.000 0.294 350 A C -1.286 176.156 177.584 -0.237 0.000 1.010 350 A CA -0.600 51.332 52.037 -0.174 0.000 0.613 350 A CB 0.358 19.279 19.000 -0.133 0.000 1.363 350 A HN 0.140 nan 8.150 nan 0.000 0.463 351 E N 0.410 120.513 120.200 -0.162 0.000 2.406 351 E HA 0.405 4.755 4.350 -0.000 0.000 0.258 351 E C 1.211 177.707 176.600 -0.173 0.000 1.043 351 E CA 2.002 58.313 56.400 -0.148 0.000 0.929 351 E CB 0.158 29.811 29.700 -0.079 0.000 0.969 351 E HN 2.178 nan 8.360 nan 0.000 0.462 352 G N 2.449 111.117 108.800 -0.221 0.000 2.155 352 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 352 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 352 G C -0.109 174.643 174.900 -0.246 0.000 0.983 352 G CA 0.284 45.293 45.100 -0.151 0.000 0.676 352 G HN 0.445 nan 8.290 nan 0.000 0.528 353 V N 0.220 119.840 119.914 -0.490 0.000 2.483 353 V HA 0.655 4.775 4.120 -0.000 0.000 0.297 353 V C -0.748 174.978 176.094 -0.613 0.000 1.027 353 V CA -1.112 60.955 62.300 -0.390 0.000 0.855 353 V CB 1.349 33.031 31.823 -0.237 0.000 0.995 353 V HN 0.243 nan 8.190 nan 0.000 0.424 354 Y N 1.907 122.130 120.300 -0.128 0.000 2.350 354 Y HA 0.499 5.049 4.550 -0.000 0.000 0.338 354 Y C 0.228 176.039 175.900 -0.149 0.000 0.961 354 Y CA -0.712 57.306 58.100 -0.136 0.000 1.100 354 Y CB 1.893 40.253 38.460 -0.166 0.000 1.179 354 Y HN 0.667 nan 8.280 nan 0.000 0.454 355 E N 2.856 123.066 120.200 0.016 0.000 2.167 355 E HA 0.497 4.847 4.350 -0.000 0.000 0.284 355 E C -1.387 175.201 176.600 -0.021 0.000 1.016 355 E CA -0.557 55.828 56.400 -0.024 0.000 0.817 355 E CB 0.970 30.652 29.700 -0.029 0.000 1.080 355 E HN 0.462 nan 8.360 nan 0.000 0.397 356 V N 5.055 124.941 119.914 -0.047 0.000 2.432 356 V HA 0.275 4.395 4.120 -0.000 0.000 0.275 356 V C 0.126 176.192 176.094 -0.046 0.000 1.043 356 V CA -0.520 61.744 62.300 -0.060 0.000 0.925 356 V CB 1.153 32.917 31.823 -0.099 0.000 0.985 356 V HN 0.587 nan 8.190 nan 0.000 0.466 357 R N 4.056 124.532 120.500 -0.039 0.000 2.198 357 R HA 0.698 5.038 4.340 -0.000 0.000 0.339 357 R C -0.343 175.939 176.300 -0.030 0.000 1.020 357 R CA 0.069 56.153 56.100 -0.026 0.000 0.864 357 R CB 1.074 31.362 30.300 -0.019 0.000 1.105 357 R HN 0.856 nan 8.270 nan 0.000 0.463 358 A N 6.824 129.632 122.820 -0.020 0.000 2.893 358 A HA 0.327 4.647 4.320 -0.000 0.000 0.298 358 A C -2.308 175.283 177.584 0.012 0.000 1.227 358 A CA -1.021 51.008 52.037 -0.015 0.000 0.845 358 A CB 0.878 19.854 19.000 -0.040 0.000 1.430 358 A HN 0.602 nan 8.150 nan 0.000 0.493 359 P HA -0.289 nan 4.420 nan 0.000 0.218 359 P C 1.417 178.747 177.300 0.051 0.000 1.165 359 P CA 2.142 65.260 63.100 0.030 0.000 0.922 359 P CB 0.310 32.023 31.700 0.022 0.000 0.794 360 E N -0.918 119.312 120.200 0.049 0.000 2.058 360 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 360 E C 1.965 178.637 176.600 0.120 0.000 0.997 360 E CA 1.349 57.791 56.400 0.070 0.000 0.801 360 E CB -0.610 29.115 29.700 0.043 0.000 0.746 360 E HN 0.074 nan 8.360 nan 0.000 0.450 361 V N 1.450 121.430 119.914 0.110 0.000 2.358 361 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 361 V C 2.012 178.228 176.094 0.202 0.000 1.047 361 V CA 1.826 64.235 62.300 0.182 0.000 1.035 361 V CB -0.528 31.364 31.823 0.115 0.000 0.658 361 V HN 0.221 nan 8.190 nan 0.000 0.452 362 E N 0.052 120.325 120.200 0.122 0.000 2.085 362 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 362 E C 2.489 179.155 176.600 0.110 0.000 0.994 362 E CA 1.283 57.745 56.400 0.103 0.000 0.801 362 E CB -0.203 29.534 29.700 0.061 0.000 0.743 362 E HN 0.506 nan 8.360 nan 0.000 0.453 363 R N -0.430 120.141 120.500 0.118 0.000 2.115 363 R HA -0.131 4.208 4.340 -0.000 0.000 0.230 363 R C 2.248 178.639 176.300 0.153 0.000 1.111 363 R CA 1.026 57.194 56.100 0.113 0.000 0.976 363 R CB -0.247 30.116 30.300 0.105 0.000 0.870 363 R HN 0.244 nan 8.270 nan 0.000 0.445 364 Y N 1.478 121.826 120.300 0.080 0.000 2.163 364 Y HA -0.131 4.420 4.550 0.001 0.000 0.288 364 Y C 1.896 177.852 175.900 0.093 0.000 1.136 364 Y CA 1.272 59.430 58.100 0.096 0.000 1.147 364 Y CB -0.329 38.198 38.460 0.110 0.000 0.987 364 Y HN -0.064 nan 8.280 nan 0.000 0.509 365 L N -0.327 120.926 121.223 0.049 0.000 2.187 365 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 365 L C 2.489 179.319 176.870 -0.066 0.000 1.100 365 L CA 1.155 55.977 54.840 -0.029 0.000 0.765 365 L CB -0.789 41.340 42.059 0.117 0.000 0.904 365 L HN 0.343 nan 8.230 nan 0.000 0.437 366 A N -0.360 122.446 122.820 -0.024 0.000 2.206 366 A HA -0.062 4.258 4.320 -0.000 0.000 0.211 366 A C 2.117 179.674 177.584 -0.045 0.000 1.158 366 A CA 0.665 52.691 52.037 -0.018 0.000 0.761 366 A CB -0.280 18.728 19.000 0.014 0.000 0.801 366 A HN 0.362 nan 8.150 nan 0.000 0.473 367 R N -0.473 119.964 120.500 -0.106 0.000 2.362 367 R HA 0.230 4.570 4.340 -0.000 0.000 0.227 367 R C -0.406 175.809 176.300 -0.142 0.000 0.905 367 R CA -0.307 55.732 56.100 -0.102 0.000 1.067 367 R CB 0.298 30.552 30.300 -0.077 0.000 1.078 367 R HN 0.284 nan 8.270 nan 0.000 0.516 368 I N 2.777 123.229 120.570 -0.196 0.000 2.581 368 I HA -0.007 4.163 4.170 -0.000 0.000 0.285 368 I C 0.429 176.510 176.117 -0.060 0.000 1.129 368 I CA 0.480 61.682 61.300 -0.164 0.000 1.397 368 I CB 0.067 37.945 38.000 -0.204 0.000 1.399 368 I HN 0.014 nan 8.210 nan 0.000 0.537 369 K N 4.875 125.273 120.400 -0.002 0.000 2.156 369 K HA 0.617 4.937 4.320 -0.000 0.000 0.254 369 K C 0.373 177.018 176.600 0.075 0.000 0.950 369 K CA 0.173 56.479 56.287 0.032 0.000 0.849 369 K CB 1.745 34.271 32.500 0.043 0.000 1.100 369 K HN 0.803 nan 8.250 nan 0.000 0.434 370 G N 2.532 111.372 108.800 0.065 0.000 2.481 370 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.230 370 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.230 370 G C -1.045 173.910 174.900 0.092 0.000 1.210 370 G CA -0.120 45.036 45.100 0.094 0.000 0.936 370 G HN 0.701 nan 8.290 nan 0.000 0.583 371 D N 1.331 121.814 120.400 0.139 0.000 2.383 371 D HA 0.309 4.949 4.640 -0.000 0.000 0.245 371 D C 1.619 177.949 176.300 0.049 0.000 1.263 371 D CA -0.238 53.826 54.000 0.107 0.000 0.936 371 D CB 1.021 41.909 40.800 0.147 0.000 1.053 371 D HN 0.434 nan 8.370 nan 0.000 0.507 372 L N 5.405 126.622 121.223 -0.009 0.000 2.056 372 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 372 L C 1.999 178.810 176.870 -0.099 0.000 1.078 372 L CA 1.445 56.236 54.840 -0.081 0.000 0.749 372 L CB -0.319 41.709 42.059 -0.052 0.000 0.901 372 L HN 0.426 nan 8.230 nan 0.000 0.433 373 M N -0.617 118.957 119.600 -0.042 0.000 2.108 373 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 373 M C 2.216 178.488 176.300 -0.047 0.000 1.066 373 M CA 1.570 56.848 55.300 -0.037 0.000 1.107 373 M CB -1.112 31.485 32.600 -0.006 0.000 1.356 373 M HN 0.436 nan 8.290 nan 0.000 0.406 374 E N -0.293 119.902 120.200 -0.008 0.000 2.268 374 E HA -0.067 4.282 4.350 -0.000 0.000 0.195 374 E C 1.517 178.081 176.600 -0.060 0.000 0.995 374 E CA 0.873 57.300 56.400 0.045 0.000 0.836 374 E CB 0.210 30.017 29.700 0.178 0.000 0.763 374 E HN 0.431 nan 8.360 nan 0.000 0.491 375 A N 0.402 123.009 122.820 -0.355 0.000 2.238 375 A HA 0.236 4.556 4.320 -0.000 0.000 0.208 375 A C 2.143 179.464 177.584 -0.438 0.000 1.177 375 A CA 0.876 52.402 52.037 -0.851 0.000 0.804 375 A CB -0.177 18.092 19.000 -1.219 0.000 0.823 375 A HN 0.315 nan 8.150 nan 0.000 0.482 376 A N 0.235 122.896 122.820 -0.265 0.000 1.903 376 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 376 A C 2.367 179.812 177.584 -0.231 0.000 1.191 376 A CA 2.218 54.118 52.037 -0.228 0.000 0.638 376 A CB -1.402 17.518 19.000 -0.134 0.000 0.823 376 A HN 0.716 nan 8.150 nan 0.000 0.451 377 G N -1.695 107.024 108.800 -0.136 0.000 2.480 377 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 377 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 377 G C 1.542 176.381 174.900 -0.102 0.000 1.200 377 G CA 1.369 46.417 45.100 -0.087 0.000 0.782 377 G HN 0.614 nan 8.290 nan 0.000 0.554 378 Y N 1.515 121.711 120.300 -0.173 0.000 2.102 378 Y HA -0.175 4.375 4.550 -0.001 0.000 0.280 378 Y C 2.560 178.321 175.900 -0.232 0.000 1.178 378 Y CA 1.742 59.760 58.100 -0.138 0.000 1.146 378 Y CB -0.511 37.864 38.460 -0.142 0.000 0.968 378 Y HN 0.128 nan 8.280 nan 0.000 0.504 379 L N 0.104 120.948 121.223 -0.632 0.000 2.191 379 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 379 L C 2.673 178.912 176.870 -1.052 0.000 1.103 379 L CA 1.737 56.028 54.840 -0.916 0.000 0.769 379 L CB -0.636 40.917 42.059 -0.844 0.000 0.908 379 L HN 0.356 nan 8.230 nan 0.000 0.438 380 Q N 0.362 119.760 119.800 -0.670 0.000 2.123 380 Q HA -0.207 4.133 4.340 -0.000 0.000 0.199 380 Q C 1.963 177.808 176.000 -0.257 0.000 0.966 380 Q CA 1.350 56.884 55.803 -0.449 0.000 0.845 380 Q CB 0.170 28.744 28.738 -0.273 0.000 0.907 380 Q HN 0.538 nan 8.270 nan 0.000 0.439 381 E N -0.578 119.470 120.200 -0.254 0.000 2.047 381 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 381 E C 2.056 178.566 176.600 -0.151 0.000 0.987 381 E CA 1.423 57.738 56.400 -0.142 0.000 0.799 381 E CB 0.103 29.760 29.700 -0.072 0.000 0.752 381 E HN 0.163 nan 8.360 nan 0.000 0.449 382 V N 0.999 120.724 119.914 -0.314 0.000 2.343 382 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 382 V C 1.992 178.119 176.094 0.055 0.000 1.051 382 V CA 1.648 63.827 62.300 -0.201 0.000 1.036 382 V CB -0.562 31.055 31.823 -0.342 0.000 0.654 382 V HN 0.319 nan 8.190 nan 0.000 0.451 383 F N -0.587 119.271 119.950 -0.153 0.000 2.202 383 F HA -0.202 4.325 4.527 -0.001 0.000 0.301 383 F C 2.822 178.587 175.800 -0.059 0.000 1.082 383 F CA 1.092 59.033 58.000 -0.098 0.000 1.313 383 F CB -0.172 38.743 39.000 -0.143 0.000 1.024 383 F HN 0.083 nan 8.300 nan 0.000 0.495 384 R N 1.441 122.019 120.500 0.130 0.000 2.055 384 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 384 R C 2.006 178.333 176.300 0.044 0.000 1.135 384 R CA 1.165 57.307 56.100 0.070 0.000 0.959 384 R CB -0.494 29.830 30.300 0.039 0.000 0.854 384 R HN 0.186 nan 8.270 nan 0.000 0.431 385 R N 0.113 120.630 120.500 0.029 0.000 2.341 385 R HA -0.094 4.246 4.340 -0.000 0.000 0.213 385 R C 1.280 177.590 176.300 0.016 0.000 1.082 385 R CA 0.844 56.954 56.100 0.017 0.000 1.017 385 R CB 0.016 30.320 30.300 0.006 0.000 0.860 385 R HN 0.125 nan 8.270 nan 0.000 0.473 386 Q N -1.019 118.799 119.800 0.031 0.000 2.194 386 Q HA 0.187 4.527 4.340 -0.000 0.000 0.214 386 Q C 0.472 176.477 176.000 0.009 0.000 0.838 386 Q CA 0.406 56.221 55.803 0.020 0.000 0.972 386 Q CB 1.361 30.121 28.738 0.036 0.000 1.131 386 Q HN 0.389 nan 8.270 nan 0.000 0.498 387 G N -0.499 108.309 108.800 0.014 0.000 2.160 387 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 387 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 387 G C 0.735 175.626 174.900 -0.014 0.000 1.008 387 G CA 0.517 45.618 45.100 0.002 0.000 0.724 387 G HN 0.292 nan 8.290 nan 0.000 0.514 388 V N -0.136 119.767 119.914 -0.017 0.000 2.346 388 V HA -0.035 4.085 4.120 -0.000 0.000 0.244 388 V C 2.521 178.610 176.094 -0.009 0.000 1.037 388 V CA 2.608 64.867 62.300 -0.069 0.000 1.029 388 V CB 0.014 31.708 31.823 -0.214 0.000 0.663 388 V HN 0.549 nan 8.190 nan 0.000 0.454 389 E N 1.227 121.464 120.200 0.062 0.000 2.110 389 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 389 E C 2.044 178.693 176.600 0.080 0.000 0.988 389 E CA 1.799 58.277 56.400 0.130 0.000 0.804 389 E CB -0.409 29.375 29.700 0.139 0.000 0.745 389 E HN 0.503 nan 8.360 nan 0.000 0.458 390 A N 0.753 123.594 122.820 0.035 0.000 1.873 390 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 390 A C 2.454 180.020 177.584 -0.029 0.000 1.186 390 A CA 1.805 53.848 52.037 0.011 0.000 0.616 390 A CB -1.011 17.992 19.000 0.006 0.000 0.823 390 A HN 0.395 nan 8.150 nan 0.000 0.442 391 A N -0.543 122.247 122.820 -0.049 0.000 2.019 391 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 391 A C 2.107 179.601 177.584 -0.150 0.000 1.164 391 A CA 1.415 53.402 52.037 -0.085 0.000 0.644 391 A CB -0.470 18.482 19.000 -0.080 0.000 0.805 391 A HN 0.479 nan 8.150 nan 0.000 0.449 392 L N -1.781 119.334 121.223 -0.181 0.000 2.127 392 L HA -0.010 4.330 4.340 -0.000 0.000 0.203 392 L C 2.708 179.351 176.870 -0.377 0.000 1.080 392 L CA 1.149 55.763 54.840 -0.377 0.000 0.768 392 L CB -0.438 41.333 42.059 -0.479 0.000 0.924 392 L HN 0.391 nan 8.230 nan 0.000 0.444 393 R N 0.755 121.167 120.500 -0.147 0.000 2.070 393 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 393 R C 2.105 178.367 176.300 -0.063 0.000 1.138 393 R CA 1.633 57.725 56.100 -0.013 0.000 0.936 393 R CB -0.297 30.056 30.300 0.088 0.000 0.839 393 R HN 0.310 nan 8.270 nan 0.000 0.429 394 A N 0.330 123.112 122.820 -0.064 0.000 2.248 394 A HA -0.050 4.270 4.320 -0.000 0.000 0.210 394 A C 1.658 179.184 177.584 -0.096 0.000 1.174 394 A CA 0.782 52.782 52.037 -0.061 0.000 0.750 394 A CB -0.087 18.887 19.000 -0.044 0.000 0.780 394 A HN 0.112 nan 8.150 nan 0.000 0.478 395 K N -1.302 118.999 120.400 -0.165 0.000 2.358 395 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 395 K C 1.189 177.649 176.600 -0.232 0.000 1.025 395 K CA 0.736 56.896 56.287 -0.210 0.000 1.104 395 K CB 0.049 32.364 32.500 -0.308 0.000 0.855 395 K HN 0.685 nan 8.250 nan 0.000 0.531 396 G N 0.984 109.670 108.800 -0.191 0.000 2.176 396 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 396 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 396 G C 0.182 174.968 174.900 -0.190 0.000 0.979 396 G CA 0.320 45.340 45.100 -0.134 0.000 0.641 396 G HN 0.119 nan 8.290 nan 0.000 0.530 397 V N 3.018 122.666 119.914 -0.444 0.000 2.509 397 V HA 0.297 4.417 4.120 -0.000 0.000 0.297 397 V C 1.298 177.327 176.094 -0.109 0.000 1.014 397 V CA 0.991 62.966 62.300 -0.542 0.000 1.127 397 V CB 0.193 31.414 31.823 -1.003 0.000 0.925 397 V HN 0.750 nan 8.190 nan 0.000 0.480 398 R N 4.814 125.385 120.500 0.119 0.000 2.674 398 R HA 0.814 5.154 4.340 -0.000 0.000 0.266 398 R C 0.034 176.538 176.300 0.339 0.000 1.016 398 R CA -0.586 55.658 56.100 0.239 0.000 1.062 398 R CB 1.076 31.459 30.300 0.139 0.000 1.142 398 R HN 0.632 nan 8.270 nan 0.000 0.517 399 A N 0.582 123.532 122.820 0.215 0.000 2.584 399 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 399 A C 1.395 179.048 177.584 0.115 0.000 1.043 399 A CA 0.972 53.066 52.037 0.095 0.000 0.756 399 A CB -0.918 18.087 19.000 0.010 0.000 0.963 399 A HN 1.325 nan 8.150 nan 0.000 0.511 400 G N 1.947 110.811 108.800 0.108 0.000 2.217 400 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 400 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 400 G C 0.047 175.017 174.900 0.116 0.000 0.990 400 G CA 0.354 45.511 45.100 0.095 0.000 0.627 400 G HN 0.853 nan 8.290 nan 0.000 0.522 401 D N 0.025 120.532 120.400 0.179 0.000 2.357 401 D HA 0.454 5.094 4.640 -0.000 0.000 0.242 401 D C 0.461 176.826 176.300 0.108 0.000 1.153 401 D CA -0.160 53.937 54.000 0.162 0.000 0.918 401 D CB 1.410 42.371 40.800 0.269 0.000 1.181 401 D HN 0.282 nan 8.370 nan 0.000 0.435 402 L N 1.568 122.809 121.223 0.029 0.000 2.289 402 L HA 0.323 4.663 4.340 -0.000 0.000 0.285 402 L C -1.032 175.756 176.870 -0.137 0.000 1.049 402 L CA -0.408 54.397 54.840 -0.057 0.000 0.804 402 L CB 1.410 43.432 42.059 -0.062 0.000 1.195 402 L HN 0.046 nan 8.230 nan 0.000 0.428 403 V N 6.019 125.711 119.914 -0.369 0.000 2.409 403 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 403 V C -0.050 175.769 176.094 -0.459 0.000 1.020 403 V CA -0.674 61.305 62.300 -0.535 0.000 0.848 403 V CB 1.513 32.644 31.823 -1.153 0.000 0.990 403 V HN 0.696 nan 8.190 nan 0.000 0.430 404 R N 4.641 125.008 120.500 -0.222 0.000 2.338 404 R HA 0.771 5.111 4.340 -0.000 0.000 0.317 404 R C -0.933 175.334 176.300 -0.055 0.000 0.968 404 R CA -0.526 55.512 56.100 -0.105 0.000 0.849 404 R CB 2.150 32.410 30.300 -0.067 0.000 1.128 404 R HN 0.709 nan 8.270 nan 0.000 0.448 405 I N 0.308 120.892 120.570 0.024 0.000 2.649 405 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 405 I C 0.320 176.492 176.117 0.091 0.000 1.222 405 I CA 0.028 61.356 61.300 0.046 0.000 1.046 405 I CB 1.898 39.921 38.000 0.038 0.000 1.272 405 I HN 0.847 nan 8.210 nan 0.000 0.425 406 G N 4.723 113.559 108.800 0.061 0.000 2.321 406 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.287 406 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.287 406 G C 1.069 176.007 174.900 0.063 0.000 1.018 406 G CA 0.746 45.888 45.100 0.069 0.000 0.855 406 G HN 2.111 nan 8.290 nan 0.000 0.507 407 G N -2.236 106.593 108.800 0.049 0.000 2.225 407 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 407 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 407 G C 0.458 175.389 174.900 0.052 0.000 0.988 407 G CA 0.675 45.799 45.100 0.040 0.000 0.625 407 G HN 1.307 nan 8.290 nan 0.000 0.527 408 L N 0.151 121.425 121.223 0.086 0.000 2.358 408 L HA 0.809 5.149 4.340 -0.000 0.000 0.268 408 L C 0.262 177.208 176.870 0.127 0.000 1.032 408 L CA -1.010 53.898 54.840 0.112 0.000 0.805 408 L CB 1.430 43.583 42.059 0.155 0.000 1.253 408 L HN 0.178 nan 8.230 nan 0.000 0.452 409 E N 0.989 121.270 120.200 0.134 0.000 2.317 409 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 409 E C -1.633 175.094 176.600 0.212 0.000 0.885 409 E CA -0.609 55.843 56.400 0.087 0.000 0.760 409 E CB 2.969 32.682 29.700 0.021 0.000 1.227 409 E HN 0.391 nan 8.360 nan 0.000 0.434 410 F N -1.505 118.502 119.950 0.097 0.000 2.654 410 F HA 0.403 4.929 4.527 -0.001 0.000 0.308 410 F C -0.815 175.055 175.800 0.118 0.000 1.108 410 F CA -1.200 56.863 58.000 0.106 0.000 0.957 410 F CB 1.221 40.309 39.000 0.147 0.000 1.309 410 F HN 0.296 nan 8.300 nan 0.000 0.446 411 E N 2.688 123.087 120.200 0.331 0.000 2.217 411 E HA 0.099 4.448 4.350 -0.000 0.000 0.279 411 E C -1.334 175.493 176.600 0.379 0.000 1.068 411 E CA -0.640 55.898 56.400 0.230 0.000 0.882 411 E CB 0.507 30.297 29.700 0.151 0.000 1.039 411 E HN 0.705 nan 8.360 nan 0.000 0.418 412 Y N 5.546 125.955 120.300 0.181 0.000 2.632 412 Y HA 0.128 4.678 4.550 0.000 0.000 0.329 412 Y C -0.542 175.460 175.900 0.169 0.000 1.174 412 Y CA 0.200 58.446 58.100 0.244 0.000 1.469 412 Y CB 0.277 38.811 38.460 0.122 0.000 1.242 412 Y HN 0.426 nan 8.280 nan 0.000 0.540 413 I N 9.775 130.035 120.570 -0.518 0.000 2.466 413 I HA 0.279 4.449 4.170 -0.000 0.000 0.279 413 I C -2.216 173.480 176.117 -0.702 0.000 1.033 413 I CA -2.042 58.975 61.300 -0.471 0.000 1.123 413 I CB 1.394 39.291 38.000 -0.171 0.000 1.237 413 I HN 0.539 nan 8.210 nan 0.000 0.460 414 P HA 0.027 nan 4.420 nan 0.000 0.271 414 P C -0.749 176.450 177.300 -0.169 0.000 1.233 414 P CA -0.100 62.765 63.100 -0.391 0.000 0.795 414 P CB 0.479 32.089 31.700 -0.151 0.000 0.936 415 E N -0.038 120.128 120.200 -0.058 0.000 2.200 415 E HA 0.289 4.639 4.350 -0.000 0.000 0.283 415 E C -0.296 176.294 176.600 -0.017 0.000 1.015 415 E CA -0.778 55.606 56.400 -0.027 0.000 0.819 415 E CB 0.804 30.509 29.700 0.007 0.000 1.081 415 E HN 0.066 nan 8.360 nan 0.000 0.397 416 V N 0.000 119.902 119.914 -0.020 0.000 2.409 416 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 416 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 416 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 416 V HN 0.000 nan 8.190 nan 0.000 0.556