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 2a27_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITA VSYDFDEEFF SQTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVDNQ QAMVRRESVV NLENFRKQYV DATA SEQUENCE RRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.618 176.600 0.030 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 2 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 3 P HA 0.497 nan 4.420 nan 0.000 0.290 3 P C -0.036 177.361 177.300 0.162 0.000 1.275 3 P CA -0.683 62.486 63.100 0.114 0.000 0.841 3 P CB 0.578 32.276 31.700 -0.002 0.000 1.042 4 F N 0.454 120.332 119.950 -0.119 0.000 1.968 4 F HA -0.203 4.327 4.527 0.004 0.000 0.472 4 F C 1.392 177.089 175.800 -0.170 0.000 0.795 4 F CA 0.613 58.530 58.000 -0.139 0.000 1.015 4 F CB -0.772 38.176 39.000 -0.086 0.000 0.793 4 F HN 0.274 nan 8.300 nan 0.000 0.512 5 K N 2.931 123.222 120.400 -0.183 0.000 2.448 5 K HA -0.042 4.281 4.320 0.004 0.000 0.278 5 K C 0.792 177.344 176.600 -0.080 0.000 1.009 5 K CA -0.072 56.043 56.287 -0.287 0.000 0.995 5 K CB 0.395 32.403 32.500 -0.820 0.000 0.917 5 K HN 0.472 nan 8.250 nan 0.000 0.481 6 Q N 2.184 121.984 119.800 0.001 0.000 2.188 6 Q HA 0.054 4.396 4.340 0.004 0.000 0.212 6 Q C -0.702 175.385 176.000 0.144 0.000 0.846 6 Q CA 0.307 56.161 55.803 0.085 0.000 0.989 6 Q CB 0.495 29.268 28.738 0.058 0.000 1.114 6 Q HN 0.446 nan 8.270 nan 0.000 0.488 7 Q N -0.232 119.698 119.800 0.217 0.000 2.180 7 Q HA 0.366 4.709 4.340 0.004 0.000 0.241 7 Q C -0.712 175.523 176.000 0.392 0.000 0.970 7 Q CA -0.487 55.515 55.803 0.333 0.000 0.919 7 Q CB 1.021 30.049 28.738 0.483 0.000 1.222 7 Q HN -0.069 nan 8.270 nan 0.000 0.482 8 K N 0.329 120.915 120.400 0.311 0.000 2.379 8 K HA 0.028 4.350 4.320 0.004 0.000 0.284 8 K C 0.560 177.272 176.600 0.186 0.000 1.044 8 K CA -0.132 56.281 56.287 0.210 0.000 0.974 8 K CB 0.831 33.408 32.500 0.128 0.000 0.962 8 K HN 0.361 nan 8.250 nan 0.000 0.474 9 V N 3.541 123.461 119.914 0.009 0.000 2.515 9 V HA -0.214 3.908 4.120 0.004 0.000 0.250 9 V C 1.240 177.303 176.094 -0.052 0.000 1.058 9 V CA 1.899 63.991 62.300 -0.346 0.000 1.064 9 V CB -0.181 31.361 31.823 -0.468 0.000 0.675 9 V HN 0.748 nan 8.190 nan 0.000 0.461 10 E N 0.055 120.276 120.200 0.035 0.000 2.204 10 E HA -0.179 4.174 4.350 0.004 0.000 0.195 10 E C 1.887 178.496 176.600 0.016 0.000 0.990 10 E CA 1.336 57.770 56.400 0.056 0.000 0.821 10 E CB -0.276 29.453 29.700 0.048 0.000 0.750 10 E HN 0.630 nan 8.360 nan 0.000 0.477 11 D N -0.759 119.621 120.400 -0.033 0.000 2.218 11 D HA -0.117 4.526 4.640 0.004 0.000 0.204 11 D C 0.921 176.936 176.300 -0.475 0.000 0.976 11 D CA 0.978 54.820 54.000 -0.264 0.000 0.853 11 D CB 0.044 40.601 40.800 -0.406 0.000 0.939 11 D HN 0.268 nan 8.370 nan 0.000 0.481 12 F N -1.706 118.273 119.950 0.047 0.000 2.724 12 F HA 0.200 4.730 4.527 0.004 0.000 0.306 12 F C 0.245 175.920 175.800 -0.210 0.000 1.100 12 F CA -0.177 57.815 58.000 -0.014 0.000 1.255 12 F CB 0.480 39.550 39.000 0.116 0.000 1.072 12 F HN -0.200 nan 8.300 nan 0.000 0.589 13 Y N -0.640 119.684 120.300 0.040 0.000 2.581 13 Y HA 0.394 4.946 4.550 0.003 0.000 0.345 13 Y C -0.591 175.318 175.900 0.015 0.000 1.036 13 Y CA -1.594 56.523 58.100 0.028 0.000 1.042 13 Y CB 1.241 39.697 38.460 -0.008 0.000 1.289 13 Y HN -0.308 nan 8.280 nan 0.000 0.471 14 D N 2.543 123.050 120.400 0.179 0.000 2.412 14 D HA 0.335 4.978 4.640 0.004 0.000 0.224 14 D C -0.769 175.613 176.300 0.137 0.000 1.093 14 D CA -0.106 53.963 54.000 0.115 0.000 0.850 14 D CB 1.251 42.095 40.800 0.072 0.000 1.046 14 D HN 0.298 nan 8.370 nan 0.000 0.507 15 I N 1.556 122.204 120.570 0.129 0.000 2.428 15 I HA 0.405 4.577 4.170 0.004 0.000 0.289 15 I C 1.383 177.555 176.117 0.090 0.000 1.019 15 I CA 0.204 61.585 61.300 0.135 0.000 1.351 15 I CB 1.650 39.757 38.000 0.178 0.000 1.412 15 I HN 0.387 nan 8.210 nan 0.000 0.513 16 G N 3.641 112.493 108.800 0.086 0.000 3.354 16 G HA2 0.243 4.206 3.960 0.004 0.000 0.174 16 G HA3 0.243 4.206 3.960 0.004 0.000 0.174 16 G C -0.625 174.307 174.900 0.054 0.000 1.140 16 G CA -0.408 44.726 45.100 0.057 0.000 0.897 16 G HN 0.499 nan 8.290 nan 0.000 0.685 17 E N 0.806 121.033 120.200 0.046 0.000 2.481 17 E HA 0.092 4.445 4.350 0.004 0.000 0.263 17 E C 0.097 176.726 176.600 0.048 0.000 0.992 17 E CA 0.133 56.556 56.400 0.038 0.000 0.938 17 E CB 0.540 30.260 29.700 0.034 0.000 0.933 17 E HN 0.355 nan 8.360 nan 0.000 0.453 18 E N 2.885 123.107 120.200 0.037 0.000 2.392 18 E HA 0.055 4.408 4.350 0.004 0.000 0.259 18 E C 0.076 176.704 176.600 0.047 0.000 1.108 18 E CA -0.124 56.302 56.400 0.044 0.000 0.916 18 E CB 0.690 30.406 29.700 0.027 0.000 0.989 18 E HN 0.505 nan 8.360 nan 0.000 0.432 19 L N 1.653 122.910 121.223 0.056 0.000 3.076 19 L HA 0.381 4.724 4.340 0.004 0.000 0.271 19 L C -0.045 176.856 176.870 0.051 0.000 1.152 19 L CA 0.808 55.680 54.840 0.053 0.000 0.996 19 L CB 1.346 43.441 42.059 0.061 0.000 1.453 19 L HN 0.704 nan 8.230 nan 0.000 0.571 20 G N 0.267 109.098 108.800 0.052 0.000 2.258 20 G HA2 0.094 4.057 3.960 0.004 0.000 0.182 20 G HA3 0.094 4.057 3.960 0.004 0.000 0.182 20 G C -0.471 174.459 174.900 0.050 0.000 1.790 20 G CA -0.176 44.951 45.100 0.045 0.000 1.128 20 G HN 0.178 nan 8.290 nan 0.000 0.606 21 S N 0.980 116.705 115.700 0.042 0.000 2.562 21 S HA 0.757 5.229 4.470 0.004 0.000 0.281 21 S C 1.160 175.776 174.600 0.027 0.000 1.333 21 S CA 0.615 58.840 58.200 0.042 0.000 1.052 21 S CB 1.823 65.039 63.200 0.026 0.000 0.884 21 S HN 1.728 nan 8.310 nan 0.000 0.506 22 G N 0.735 109.554 108.800 0.032 0.000 2.782 22 G HA2 0.300 4.263 3.960 0.004 0.000 0.201 22 G HA3 0.300 4.263 3.960 0.004 0.000 0.201 22 G C 0.373 175.239 174.900 -0.056 0.000 1.374 22 G CA -0.261 44.841 45.100 0.002 0.000 1.039 22 G HN 0.784 nan 8.290 nan 0.000 0.576 23 Q N -1.642 118.063 119.800 -0.159 0.000 2.096 23 Q HA 0.030 4.372 4.340 0.004 0.000 0.197 23 Q C 1.986 177.744 176.000 -0.404 0.000 0.964 23 Q CA 1.423 56.993 55.803 -0.389 0.000 0.838 23 Q CB -0.089 28.218 28.738 -0.717 0.000 0.906 23 Q HN 0.490 nan 8.270 nan 0.000 0.444 24 F N -0.418 119.560 119.950 0.045 0.000 2.437 24 F HA 0.375 4.905 4.527 0.005 0.000 0.288 24 F C 0.794 176.632 175.800 0.063 0.000 1.085 24 F CA 0.172 58.203 58.000 0.051 0.000 1.430 24 F CB 0.057 39.088 39.000 0.050 0.000 1.120 24 F HN -0.012 nan 8.300 nan 0.000 0.556 25 A N 0.360 123.316 122.820 0.226 0.000 2.330 25 A HA 0.773 5.096 4.320 0.004 0.000 0.329 25 A C -0.842 176.824 177.584 0.136 0.000 1.135 25 A CA -0.450 51.695 52.037 0.180 0.000 0.817 25 A CB 0.726 19.828 19.000 0.169 0.000 1.269 25 A HN 0.123 nan 8.150 nan 0.000 0.469 26 I N 1.656 122.326 120.570 0.166 0.000 2.448 26 I HA 0.261 4.433 4.170 0.004 0.000 0.281 26 I C -0.822 175.424 176.117 0.214 0.000 1.027 26 I CA -0.616 60.769 61.300 0.142 0.000 1.111 26 I CB 1.752 39.804 38.000 0.086 0.000 1.236 26 I HN 0.280 nan 8.210 nan 0.000 0.452 27 V N 6.747 126.754 119.914 0.155 0.000 2.498 27 V HA 0.360 4.483 4.120 0.004 0.000 0.279 27 V C 0.201 176.388 176.094 0.154 0.000 1.048 27 V CA -0.328 62.064 62.300 0.154 0.000 0.967 27 V CB 1.221 33.105 31.823 0.101 0.000 0.988 27 V HN 0.623 nan 8.190 nan 0.000 0.473 28 K N 3.381 123.893 120.400 0.186 0.000 2.422 28 K HA 0.440 4.762 4.320 0.004 0.000 0.251 28 K C -0.686 175.989 176.600 0.126 0.000 0.933 28 K CA -0.988 55.397 56.287 0.164 0.000 0.798 28 K CB 2.752 35.392 32.500 0.235 0.000 1.238 28 K HN 0.546 nan 8.250 nan 0.000 0.428 29 K N 1.838 122.295 120.400 0.096 0.000 2.382 29 K HA 0.179 4.502 4.320 0.004 0.000 0.275 29 K C -0.313 176.351 176.600 0.106 0.000 1.009 29 K CA -0.130 56.208 56.287 0.085 0.000 0.970 29 K CB 0.358 32.894 32.500 0.061 0.000 0.934 29 K HN 0.820 nan 8.250 nan 0.000 0.479 30 C N 1.543 120.917 119.300 0.123 0.000 3.336 30 C HA 0.769 5.232 4.460 0.004 0.000 0.339 30 C C -1.412 173.703 174.990 0.208 0.000 1.468 30 C CA -1.210 57.910 59.018 0.169 0.000 1.287 30 C CB 1.486 29.337 27.740 0.185 0.000 1.682 30 C HN 1.072 nan 8.230 nan 0.000 0.451 31 R N 0.966 121.616 120.500 0.251 0.000 2.512 31 R HA 0.420 4.762 4.340 0.004 0.000 0.291 31 R C -0.958 175.429 176.300 0.146 0.000 1.097 31 R CA -0.031 56.183 56.100 0.190 0.000 0.940 31 R CB 1.394 31.747 30.300 0.088 0.000 1.198 31 R HN 0.989 nan 8.270 nan 0.000 0.429 32 E N 3.610 123.871 120.200 0.102 0.000 2.480 32 E HA -0.048 4.305 4.350 0.004 0.000 0.258 32 E C 0.184 176.689 176.600 -0.159 0.000 0.984 32 E CA 0.291 56.525 56.400 -0.276 0.000 0.930 32 E CB 0.915 30.527 29.700 -0.148 0.000 0.936 32 E HN 0.553 nan 8.360 nan 0.000 0.466 33 K N 1.815 122.098 120.400 -0.196 0.000 2.057 33 K HA -0.122 4.200 4.320 0.004 0.000 0.206 33 K C 1.939 178.509 176.600 -0.050 0.000 1.050 33 K CA 1.552 57.788 56.287 -0.086 0.000 0.935 33 K CB 0.017 32.468 32.500 -0.081 0.000 0.715 33 K HN 0.540 nan 8.250 nan 0.000 0.439 34 S N -0.038 115.636 115.700 -0.043 0.000 2.515 34 S HA -0.065 4.407 4.470 0.004 0.000 0.231 34 S C 1.695 176.299 174.600 0.006 0.000 0.987 34 S CA 1.259 59.458 58.200 -0.001 0.000 0.936 34 S CB -0.149 63.071 63.200 0.032 0.000 0.766 34 S HN 0.405 nan 8.310 nan 0.000 0.528 35 T N -4.619 109.936 114.554 0.002 0.000 2.993 35 T HA 0.536 4.889 4.350 0.004 0.000 0.260 35 T C 1.559 176.262 174.700 0.006 0.000 0.939 35 T CA 0.628 62.738 62.100 0.017 0.000 0.886 35 T CB 0.017 68.913 68.868 0.047 0.000 1.209 35 T HN 1.078 nan 8.240 nan 0.000 0.518 36 G N 1.791 110.591 108.800 -0.001 0.000 2.184 36 G HA2 -0.217 3.745 3.960 0.004 0.000 0.264 36 G HA3 -0.217 3.745 3.960 0.004 0.000 0.264 36 G C -0.043 174.849 174.900 -0.013 0.000 0.975 36 G CA 0.342 45.438 45.100 -0.005 0.000 0.642 36 G HN 0.665 nan 8.290 nan 0.000 0.536 37 L N 0.642 121.862 121.223 -0.006 0.000 2.371 37 L HA 0.446 4.789 4.340 0.004 0.000 0.272 37 L C 0.783 177.576 176.870 -0.129 0.000 1.124 37 L CA -0.401 54.384 54.840 -0.091 0.000 0.816 37 L CB 0.823 42.822 42.059 -0.101 0.000 1.129 37 L HN 0.178 nan 8.230 nan 0.000 0.448 38 E N 1.815 121.851 120.200 -0.274 0.000 2.249 38 E HA 0.400 4.753 4.350 0.004 0.000 0.280 38 E C -1.556 174.756 176.600 -0.480 0.000 1.016 38 E CA -0.344 55.934 56.400 -0.202 0.000 0.830 38 E CB 1.384 31.012 29.700 -0.121 0.000 1.081 38 E HN 0.296 nan 8.360 nan 0.000 0.395 39 Y N -0.213 120.098 120.300 0.017 0.000 2.605 39 Y HA 0.515 5.068 4.550 0.004 0.000 0.343 39 Y C -0.027 175.874 175.900 0.002 0.000 1.036 39 Y CA -1.109 56.990 58.100 -0.001 0.000 1.065 39 Y CB 1.605 40.069 38.460 0.008 0.000 1.288 39 Y HN 0.530 nan 8.280 nan 0.000 0.481 40 A N 0.875 123.785 122.820 0.150 0.000 2.310 40 A HA 0.781 5.103 4.320 0.004 0.000 0.299 40 A C -0.659 176.938 177.584 0.022 0.000 1.147 40 A CA -0.196 51.889 52.037 0.080 0.000 0.818 40 A CB 0.029 19.067 19.000 0.063 0.000 1.096 40 A HN 0.870 nan 8.150 nan 0.000 0.495 41 A N 2.498 125.301 122.820 -0.029 0.000 2.536 41 A HA 0.494 4.817 4.320 0.004 0.000 0.329 41 A C -0.018 177.428 177.584 -0.230 0.000 1.321 41 A CA -0.535 51.372 52.037 -0.216 0.000 0.804 41 A CB 0.034 18.870 19.000 -0.274 0.000 1.126 41 A HN 0.764 nan 8.150 nan 0.000 0.480 42 K N 2.923 123.212 120.400 -0.185 0.000 2.292 42 K HA 0.304 4.626 4.320 0.004 0.000 0.290 42 K C -1.380 175.139 176.600 -0.134 0.000 1.083 42 K CA -0.168 56.082 56.287 -0.061 0.000 0.918 42 K CB -0.051 32.442 32.500 -0.011 0.000 1.089 42 K HN 0.476 nan 8.250 nan 0.000 0.473 43 F N 6.181 126.140 119.950 0.016 0.000 2.464 43 F HA 0.230 4.760 4.527 0.004 0.000 0.353 43 F C 0.479 176.308 175.800 0.049 0.000 1.191 43 F CA -0.426 57.588 58.000 0.023 0.000 1.147 43 F CB 0.120 39.133 39.000 0.021 0.000 1.294 43 F HN 0.300 nan 8.300 nan 0.000 0.583 44 I N 3.205 123.872 120.570 0.162 0.000 2.575 44 I HA 0.104 4.277 4.170 0.004 0.000 0.285 44 I C 0.257 176.475 176.117 0.168 0.000 1.085 44 I CA -0.504 60.890 61.300 0.156 0.000 1.403 44 I CB 0.911 38.973 38.000 0.104 0.000 1.409 44 I HN 0.310 nan 8.210 nan 0.000 0.557 45 K N 6.601 127.104 120.400 0.172 0.000 2.211 45 K HA 0.308 4.630 4.320 0.004 0.000 0.275 45 K C -0.467 176.206 176.600 0.122 0.000 1.024 45 K CA -0.424 55.954 56.287 0.152 0.000 0.887 45 K CB 0.769 33.365 32.500 0.159 0.000 1.084 45 K HN 0.316 nan 8.250 nan 0.000 0.463 46 K N 2.302 122.762 120.400 0.101 0.000 2.188 46 K HA 0.150 4.473 4.320 0.004 0.000 0.246 46 K C 0.490 177.125 176.600 0.059 0.000 1.026 46 K CA -0.180 56.151 56.287 0.072 0.000 0.871 46 K CB 0.437 32.977 32.500 0.068 0.000 1.042 46 K HN 0.478 nan 8.250 nan 0.000 0.509 47 R N 0.236 120.757 120.500 0.034 0.000 2.603 47 R HA 0.148 4.490 4.340 0.004 0.000 0.231 47 R C 0.949 177.267 176.300 0.030 0.000 1.263 47 R CA -0.466 55.652 56.100 0.030 0.000 1.102 47 R CB 0.799 31.103 30.300 0.007 0.000 1.527 47 R HN 0.566 nan 8.270 nan 0.000 0.554 48 Q N -0.768 119.048 119.800 0.026 0.000 2.577 48 Q HA 0.207 4.550 4.340 0.004 0.000 0.242 48 Q C -0.052 175.957 176.000 0.015 0.000 0.818 48 Q CA 0.407 56.224 55.803 0.023 0.000 0.962 48 Q CB 0.963 29.717 28.738 0.027 0.000 1.272 48 Q HN 0.444 nan 8.270 nan 0.000 0.593 49 S N -0.011 115.697 115.700 0.014 0.000 2.550 49 S HA 0.469 4.942 4.470 0.004 0.000 0.270 49 S C -1.352 173.254 174.600 0.009 0.000 1.145 49 S CA -0.812 57.394 58.200 0.009 0.000 0.852 49 S CB 1.145 64.350 63.200 0.008 0.000 1.119 49 S HN 0.264 nan 8.310 nan 0.000 0.465 50 R N 2.103 122.606 120.500 0.005 0.000 2.697 50 R HA 0.466 4.808 4.340 0.004 0.000 0.265 50 R C 0.742 177.047 176.300 0.009 0.000 1.009 50 R CA 0.457 56.560 56.100 0.005 0.000 1.099 50 R CB -0.411 29.890 30.300 0.002 0.000 0.965 50 R HN 1.485 nan 8.270 nan 0.000 0.428 51 A N 1.844 124.670 122.820 0.010 0.000 2.415 51 A HA -0.198 4.124 4.320 0.004 0.000 0.292 51 A C -0.261 177.337 177.584 0.023 0.000 1.452 51 A CA 0.993 53.039 52.037 0.016 0.000 0.750 51 A CB -1.623 17.384 19.000 0.012 0.000 1.099 51 A HN 0.655 nan 8.150 nan 0.000 0.391 52 S N -0.457 115.260 115.700 0.028 0.000 2.475 52 S HA 0.410 4.882 4.470 0.004 0.000 0.281 52 S C 1.440 176.076 174.600 0.060 0.000 1.198 52 S CA -0.422 57.802 58.200 0.040 0.000 1.063 52 S CB 1.190 64.414 63.200 0.040 0.000 0.972 52 S HN 0.636 nan 8.310 nan 0.000 0.486 53 R N 2.309 122.852 120.500 0.071 0.000 2.096 53 R HA 0.019 4.362 4.340 0.004 0.000 0.235 53 R C 0.509 176.920 176.300 0.184 0.000 1.127 53 R CA 0.952 57.117 56.100 0.107 0.000 0.968 53 R CB -0.138 30.213 30.300 0.086 0.000 0.861 53 R HN 0.411 nan 8.270 nan 0.000 0.440 54 R N 1.251 121.842 120.500 0.150 0.000 2.343 54 R HA 0.359 4.702 4.340 0.004 0.000 0.326 54 R C 0.101 176.518 176.300 0.195 0.000 1.055 54 R CA 0.679 56.891 56.100 0.187 0.000 0.961 54 R CB 0.493 30.859 30.300 0.109 0.000 0.978 54 R HN 0.455 nan 8.270 nan 0.000 0.443 55 G N 0.774 109.765 108.800 0.317 0.000 2.316 55 G HA2 -0.026 3.937 3.960 0.004 0.000 0.349 55 G HA3 -0.026 3.937 3.960 0.004 0.000 0.349 55 G C -1.577 173.293 174.900 -0.050 0.000 1.274 55 G CA -0.967 44.244 45.100 0.185 0.000 1.018 55 G HN 0.394 nan 8.290 nan 0.000 0.486 56 V N 0.351 120.223 119.914 -0.070 0.000 2.841 56 V HA 0.710 4.832 4.120 0.004 0.000 0.310 56 V C 0.639 176.694 176.094 -0.065 0.000 1.090 56 V CA -0.181 62.020 62.300 -0.166 0.000 0.930 56 V CB 1.729 33.457 31.823 -0.158 0.000 1.014 56 V HN 1.746 nan 8.190 nan 0.000 0.425 57 S N 2.868 118.525 115.700 -0.072 0.000 2.580 57 S HA 0.341 4.813 4.470 0.004 0.000 0.274 57 S C 0.977 175.564 174.600 -0.021 0.000 1.329 57 S CA -0.317 57.862 58.200 -0.035 0.000 1.036 57 S CB 1.436 64.615 63.200 -0.034 0.000 0.919 57 S HN 0.732 nan 8.310 nan 0.000 0.515 58 R N 1.551 122.039 120.500 -0.020 0.000 2.134 58 R HA -0.240 4.102 4.340 0.004 0.000 0.248 58 R C 2.189 178.468 176.300 -0.035 0.000 1.143 58 R CA 2.474 58.553 56.100 -0.035 0.000 0.957 58 R CB -0.819 29.445 30.300 -0.061 0.000 0.867 58 R HN 0.951 nan 8.270 nan 0.000 0.441 59 E N -0.227 119.955 120.200 -0.029 0.000 2.153 59 E HA -0.211 4.142 4.350 0.004 0.000 0.194 59 E C 1.346 177.939 176.600 -0.011 0.000 0.988 59 E CA 1.528 57.914 56.400 -0.023 0.000 0.811 59 E CB 0.038 29.732 29.700 -0.009 0.000 0.746 59 E HN 0.564 nan 8.360 nan 0.000 0.466 60 E N -0.136 120.059 120.200 -0.009 0.000 2.318 60 E HA -0.013 4.339 4.350 0.004 0.000 0.193 60 E C 2.018 178.621 176.600 0.004 0.000 0.998 60 E CA 0.203 56.598 56.400 -0.008 0.000 0.859 60 E CB 0.224 29.904 29.700 -0.034 0.000 0.812 60 E HN 0.340 nan 8.360 nan 0.000 0.492 61 I N 1.253 121.838 120.570 0.026 0.000 2.162 61 I HA -0.224 3.948 4.170 0.004 0.000 0.238 61 I C 2.160 178.355 176.117 0.129 0.000 1.076 61 I CA 1.100 62.449 61.300 0.082 0.000 1.353 61 I CB -0.174 37.906 38.000 0.134 0.000 1.063 61 I HN 0.051 nan 8.210 nan 0.000 0.408 62 E N 0.554 120.826 120.200 0.121 0.000 2.114 62 E HA -0.334 4.019 4.350 0.004 0.000 0.199 62 E C 2.245 178.878 176.600 0.055 0.000 1.008 62 E CA 1.591 58.058 56.400 0.113 0.000 0.810 62 E CB -0.240 29.448 29.700 -0.020 0.000 0.739 62 E HN 0.352 nan 8.360 nan 0.000 0.456 63 R N 1.104 121.609 120.500 0.008 0.000 2.066 63 R HA -0.186 4.157 4.340 0.004 0.000 0.232 63 R C 2.266 178.552 176.300 -0.023 0.000 1.131 63 R CA 1.764 57.842 56.100 -0.037 0.000 0.955 63 R CB -0.103 30.161 30.300 -0.061 0.000 0.851 63 R HN 0.145 nan 8.270 nan 0.000 0.432 64 E N -0.114 120.091 120.200 0.008 0.000 2.038 64 E HA -0.177 4.175 4.350 0.004 0.000 0.195 64 E C 1.894 178.484 176.600 -0.016 0.000 1.000 64 E CA 1.787 58.200 56.400 0.022 0.000 0.803 64 E CB 0.055 29.780 29.700 0.041 0.000 0.750 64 E HN 0.244 nan 8.360 nan 0.000 0.448 65 V N 0.608 120.520 119.914 -0.002 0.000 2.332 65 V HA -0.258 3.865 4.120 0.004 0.000 0.248 65 V C 2.486 178.555 176.094 -0.042 0.000 1.055 65 V CA 1.934 64.213 62.300 -0.036 0.000 1.038 65 V CB -0.601 31.225 31.823 0.005 0.000 0.651 65 V HN 0.311 nan 8.190 nan 0.000 0.450 66 S N -0.676 115.013 115.700 -0.018 0.000 2.383 66 S HA -0.092 4.380 4.470 0.004 0.000 0.227 66 S C 1.872 176.429 174.600 -0.071 0.000 1.026 66 S CA 1.435 59.612 58.200 -0.039 0.000 0.981 66 S CB -0.295 62.880 63.200 -0.042 0.000 0.818 66 S HN 0.537 nan 8.310 nan 0.000 0.472 67 I N 0.745 121.265 120.570 -0.082 0.000 2.406 67 I HA -0.076 4.097 4.170 0.004 0.000 0.249 67 I C 1.944 177.950 176.117 -0.185 0.000 1.122 67 I CA 0.440 61.677 61.300 -0.104 0.000 1.431 67 I CB -0.160 37.810 38.000 -0.051 0.000 1.087 67 I HN 0.289 nan 8.210 nan 0.000 0.424 68 L N 0.645 121.738 121.223 -0.217 0.000 2.083 68 L HA -0.149 4.194 4.340 0.004 0.000 0.209 68 L C 2.445 179.213 176.870 -0.171 0.000 1.083 68 L CA 1.759 56.429 54.840 -0.283 0.000 0.752 68 L CB -0.898 41.022 42.059 -0.232 0.000 0.899 68 L HN 0.146 nan 8.230 nan 0.000 0.433 69 R N -1.302 119.127 120.500 -0.119 0.000 2.235 69 R HA -0.087 4.255 4.340 0.004 0.000 0.213 69 R C 2.022 178.291 176.300 -0.052 0.000 1.059 69 R CA 0.553 56.604 56.100 -0.082 0.000 0.997 69 R CB -0.072 30.185 30.300 -0.073 0.000 0.884 69 R HN 0.527 nan 8.270 nan 0.000 0.462 70 Q N -0.202 119.565 119.800 -0.054 0.000 2.269 70 Q HA 0.043 4.385 4.340 0.004 0.000 0.201 70 Q C 0.086 176.116 176.000 0.051 0.000 0.946 70 Q CA 0.489 56.282 55.803 -0.017 0.000 0.877 70 Q CB 0.587 29.299 28.738 -0.043 0.000 0.963 70 Q HN 0.037 nan 8.270 nan 0.000 0.472 71 V N 2.833 122.763 119.914 0.026 0.000 2.339 71 V HA 0.080 4.203 4.120 0.004 0.000 0.261 71 V C -0.733 175.444 176.094 0.137 0.000 1.058 71 V CA 0.071 62.468 62.300 0.161 0.000 0.897 71 V CB 0.613 32.416 31.823 -0.033 0.000 1.052 71 V HN 0.206 nan 8.190 nan 0.000 0.480 72 L N 6.272 127.610 121.223 0.192 0.000 2.318 72 L HA 0.628 4.971 4.340 0.004 0.000 0.277 72 L C -0.353 176.334 176.870 -0.305 0.000 1.008 72 L CA 0.035 54.866 54.840 -0.016 0.000 0.846 72 L CB 0.703 42.773 42.059 0.019 0.000 1.220 72 L HN 0.652 nan 8.230 nan 0.000 0.423 73 H N 2.821 121.671 119.070 -0.367 0.000 3.094 73 H HA 0.145 4.703 4.556 0.004 0.000 0.346 73 H C 0.447 175.646 175.328 -0.215 0.000 1.238 73 H CA -0.323 55.437 56.048 -0.479 0.000 1.209 73 H CB 1.787 31.042 29.762 -0.845 0.000 1.911 73 H HN 0.773 nan 8.280 nan 0.000 0.540 74 H N 2.905 121.600 119.070 -0.626 0.000 2.421 74 H HA -0.048 4.510 4.556 0.004 0.000 0.298 74 H C 0.168 175.541 175.328 0.075 0.000 1.087 74 H CA 1.305 57.230 56.048 -0.205 0.000 1.330 74 H CB -0.069 29.633 29.762 -0.100 0.000 1.388 74 H HN 0.472 nan 8.280 nan 0.000 0.526 75 N N 0.581 119.129 118.700 -0.254 0.000 2.449 75 N HA 0.116 4.859 4.740 0.004 0.000 0.191 75 N C -0.694 174.934 175.510 0.196 0.000 1.161 75 N CA -0.128 52.991 53.050 0.115 0.000 0.863 75 N CB 0.696 39.235 38.487 0.086 0.000 0.980 75 N HN 0.026 nan 8.380 nan 0.000 0.458 76 V N 1.186 121.211 119.914 0.186 0.000 2.588 76 V HA 0.282 4.404 4.120 0.004 0.000 0.304 76 V C 0.168 176.343 176.094 0.134 0.000 1.042 76 V CA -1.113 61.313 62.300 0.210 0.000 0.877 76 V CB 2.356 34.337 31.823 0.264 0.000 0.996 76 V HN 0.069 nan 8.190 nan 0.000 0.425 77 I N 3.990 124.656 120.570 0.160 0.000 3.003 77 I HA 0.211 4.384 4.170 0.004 0.000 0.294 77 I C 0.639 176.775 176.117 0.030 0.000 1.237 77 I CA 0.910 62.270 61.300 0.100 0.000 1.417 77 I CB 1.105 39.190 38.000 0.142 0.000 1.340 77 I HN 0.989 nan 8.210 nan 0.000 0.594 78 T N 5.633 120.203 114.554 0.027 0.000 2.893 78 T HA 0.514 4.866 4.350 0.004 0.000 0.291 78 T C -0.730 173.988 174.700 0.030 0.000 1.028 78 T CA -0.891 61.215 62.100 0.010 0.000 0.995 78 T CB 1.742 70.630 68.868 0.032 0.000 1.051 78 T HN 0.479 nan 8.240 nan 0.000 0.470 79 L N 2.487 123.707 121.223 -0.005 0.000 2.272 79 L HA 0.412 4.755 4.340 0.004 0.000 0.289 79 L C 1.121 178.001 176.870 0.017 0.000 1.032 79 L CA -0.296 54.535 54.840 -0.016 0.000 0.810 79 L CB 0.604 42.610 42.059 -0.089 0.000 1.205 79 L HN 0.950 nan 8.230 nan 0.000 0.422 80 H N 2.738 121.760 119.070 -0.079 0.000 2.329 80 H HA 0.125 4.683 4.556 0.005 0.000 0.306 80 H C -0.401 174.836 175.328 -0.153 0.000 1.062 80 H CA 0.958 56.934 56.048 -0.120 0.000 1.364 80 H CB 0.818 30.407 29.762 -0.289 0.000 1.409 80 H HN 0.712 nan 8.280 nan 0.000 0.519 81 D N -0.988 119.311 120.400 -0.168 0.000 2.643 81 D HA 0.331 4.973 4.640 0.004 0.000 0.283 81 D C -1.557 174.605 176.300 -0.230 0.000 1.242 81 D CA -0.478 53.383 54.000 -0.231 0.000 0.863 81 D CB 2.666 43.412 40.800 -0.090 0.000 1.382 81 D HN -0.031 nan 8.370 nan 0.000 0.444 82 V N 2.378 122.097 119.914 -0.326 0.000 2.610 82 V HA 0.330 4.452 4.120 0.004 0.000 0.288 82 V C -1.121 174.717 176.094 -0.427 0.000 1.055 82 V CA -0.664 61.395 62.300 -0.400 0.000 0.902 82 V CB 0.867 32.301 31.823 -0.650 0.000 1.030 82 V HN 0.454 nan 8.190 nan 0.000 0.448 83 Y N 2.581 122.695 120.300 -0.311 0.000 2.565 83 Y HA 0.800 5.353 4.550 0.005 0.000 0.325 83 Y C 0.607 176.448 175.900 -0.098 0.000 1.221 83 Y CA -0.740 57.261 58.100 -0.166 0.000 1.316 83 Y CB 1.469 39.861 38.460 -0.114 0.000 1.404 83 Y HN 0.778 nan 8.280 nan 0.000 0.527 84 E N 0.376 120.700 120.200 0.206 0.000 2.454 84 E HA 0.516 4.868 4.350 0.004 0.000 0.279 84 E C -1.902 174.810 176.600 0.187 0.000 1.029 84 E CA -1.110 55.411 56.400 0.200 0.000 0.831 84 E CB 2.542 32.416 29.700 0.290 0.000 1.405 84 E HN 0.637 nan 8.360 nan 0.000 0.463 85 N N -0.010 118.788 118.700 0.163 0.000 3.185 85 N HA 0.154 4.897 4.740 0.004 0.000 0.238 85 N C -0.090 175.486 175.510 0.110 0.000 1.451 85 N CA -0.597 52.533 53.050 0.134 0.000 0.888 85 N CB 1.005 39.576 38.487 0.140 0.000 1.413 85 N HN 0.531 nan 8.380 nan 0.000 0.511 86 R N -0.154 120.398 120.500 0.086 0.000 2.190 86 R HA -0.160 4.183 4.340 0.004 0.000 0.255 86 R C 1.637 177.980 176.300 0.072 0.000 1.143 86 R CA 3.146 59.287 56.100 0.068 0.000 0.965 86 R CB -1.254 29.079 30.300 0.054 0.000 0.889 86 R HN 0.742 nan 8.270 nan 0.000 0.448 87 T N -0.556 114.048 114.554 0.083 0.000 2.837 87 T HA 0.057 4.409 4.350 0.004 0.000 0.248 87 T C 0.107 174.873 174.700 0.109 0.000 1.033 87 T CA 1.049 63.199 62.100 0.083 0.000 1.150 87 T CB 0.013 68.925 68.868 0.073 0.000 0.865 87 T HN 0.239 nan 8.240 nan 0.000 0.425 88 D N -0.134 120.352 120.400 0.144 0.000 2.350 88 D HA 0.566 5.209 4.640 0.004 0.000 0.238 88 D C -1.234 175.167 176.300 0.168 0.000 0.989 88 D CA -0.555 53.551 54.000 0.177 0.000 0.921 88 D CB 2.179 43.145 40.800 0.277 0.000 1.297 88 D HN -0.077 nan 8.370 nan 0.000 0.490 89 V N 1.500 121.504 119.914 0.151 0.000 2.394 89 V HA 0.370 4.492 4.120 0.004 0.000 0.282 89 V C -0.466 175.634 176.094 0.010 0.000 1.031 89 V CA -0.658 61.712 62.300 0.117 0.000 0.881 89 V CB 1.541 33.470 31.823 0.177 0.000 0.982 89 V HN 0.342 nan 8.190 nan 0.000 0.451 90 V N 7.656 127.513 119.914 -0.095 0.000 2.384 90 V HA 0.550 4.672 4.120 0.004 0.000 0.287 90 V C -0.413 175.497 176.094 -0.306 0.000 1.020 90 V CA -0.431 61.673 62.300 -0.326 0.000 0.850 90 V CB 1.446 32.860 31.823 -0.681 0.000 0.987 90 V HN 0.731 nan 8.190 nan 0.000 0.436 91 L N 7.544 128.592 121.223 -0.292 0.000 2.264 91 L HA 0.521 4.863 4.340 0.004 0.000 0.289 91 L C -0.321 176.399 176.870 -0.250 0.000 1.044 91 L CA -0.740 53.954 54.840 -0.243 0.000 0.807 91 L CB 1.416 43.375 42.059 -0.167 0.000 1.192 91 L HN 0.428 nan 8.230 nan 0.000 0.425 92 I N 5.409 125.834 120.570 -0.241 0.000 2.294 92 I HA 0.262 4.434 4.170 0.004 0.000 0.295 92 I C 0.242 176.314 176.117 -0.076 0.000 1.098 92 I CA 0.138 61.297 61.300 -0.234 0.000 1.277 92 I CB 0.101 37.896 38.000 -0.342 0.000 1.434 92 I HN 0.495 nan 8.210 nan 0.000 0.498 93 L N 4.287 125.512 121.223 0.003 0.000 2.331 93 L HA 0.420 4.763 4.340 0.004 0.000 0.268 93 L C 0.844 177.839 176.870 0.209 0.000 1.015 93 L CA -0.955 53.935 54.840 0.084 0.000 0.807 93 L CB 1.046 43.133 42.059 0.047 0.000 1.293 93 L HN 0.500 nan 8.230 nan 0.000 0.451 94 E N 1.177 121.484 120.200 0.178 0.000 2.529 94 E HA -0.027 4.325 4.350 0.004 0.000 0.259 94 E C -0.823 175.813 176.600 0.059 0.000 0.966 94 E CA -0.480 55.992 56.400 0.119 0.000 0.937 94 E CB 0.709 30.448 29.700 0.064 0.000 0.923 94 E HN 0.304 nan 8.360 nan 0.000 0.468 95 L N 5.805 127.022 121.223 -0.011 0.000 2.361 95 L HA 0.169 4.511 4.340 0.004 0.000 0.278 95 L C -1.077 175.782 176.870 -0.018 0.000 1.113 95 L CA 0.031 54.861 54.840 -0.016 0.000 0.849 95 L CB 1.127 43.147 42.059 -0.065 0.000 1.155 95 L HN 0.400 nan 8.230 nan 0.000 0.452 96 V N 4.786 124.705 119.914 0.009 0.000 2.305 96 V HA 0.305 4.427 4.120 0.004 0.000 0.275 96 V C 0.335 176.439 176.094 0.016 0.000 1.020 96 V CA 0.080 62.387 62.300 0.011 0.000 0.811 96 V CB 0.916 32.759 31.823 0.034 0.000 1.031 96 V HN 0.911 nan 8.190 nan 0.000 0.439 97 S N 1.282 116.984 115.700 0.003 0.000 2.624 97 S HA 0.247 4.719 4.470 0.004 0.000 0.246 97 S C 1.143 175.750 174.600 0.012 0.000 1.072 97 S CA 0.240 58.447 58.200 0.011 0.000 1.045 97 S CB 0.871 64.073 63.200 0.003 0.000 0.851 97 S HN 0.746 nan 8.310 nan 0.000 0.480 98 G N 0.501 109.306 108.800 0.009 0.000 3.277 98 G HA2 0.569 4.531 3.960 0.004 0.000 0.243 98 G HA3 0.569 4.531 3.960 0.004 0.000 0.243 98 G C 0.832 175.746 174.900 0.023 0.000 1.107 98 G CA 0.006 45.107 45.100 0.001 0.000 0.771 98 G HN 1.126 nan 8.290 nan 0.000 0.544 99 G N 0.139 108.965 108.800 0.043 0.000 2.741 99 G HA2 -0.199 3.764 3.960 0.004 0.000 0.222 99 G HA3 -0.199 3.764 3.960 0.004 0.000 0.222 99 G C -0.308 174.636 174.900 0.073 0.000 1.364 99 G CA -0.506 44.636 45.100 0.071 0.000 0.866 99 G HN 0.426 nan 8.290 nan 0.000 0.555 100 E N -0.618 119.648 120.200 0.110 0.000 2.374 100 E HA 0.352 4.704 4.350 0.004 0.000 0.260 100 E C 1.503 178.174 176.600 0.119 0.000 1.101 100 E CA -0.280 56.187 56.400 0.111 0.000 0.907 100 E CB 1.279 31.082 29.700 0.172 0.000 1.014 100 E HN 0.548 nan 8.360 nan 0.000 0.427 101 L N 2.333 123.618 121.223 0.103 0.000 1.994 101 L HA -0.159 4.183 4.340 0.004 0.000 0.208 101 L C 1.712 178.726 176.870 0.240 0.000 1.071 101 L CA 1.807 56.717 54.840 0.116 0.000 0.745 101 L CB -0.395 41.733 42.059 0.114 0.000 0.892 101 L HN 0.564 nan 8.230 nan 0.000 0.431 102 F N 0.438 120.392 119.950 0.007 0.000 2.202 102 F HA -0.216 4.313 4.527 0.003 0.000 0.301 102 F C 2.575 178.118 175.800 -0.429 0.000 1.082 102 F CA 1.386 59.369 58.000 -0.029 0.000 1.313 102 F CB -1.063 37.985 39.000 0.081 0.000 1.024 102 F HN 0.368 nan 8.300 nan 0.000 0.495 103 D N -0.623 119.683 120.400 -0.156 0.000 2.117 103 D HA -0.238 4.405 4.640 0.004 0.000 0.197 103 D C 2.329 178.615 176.300 -0.023 0.000 0.987 103 D CA 0.957 54.855 54.000 -0.169 0.000 0.829 103 D CB -0.201 40.714 40.800 0.192 0.000 0.961 103 D HN 0.312 nan 8.370 nan 0.000 0.460 104 F N 1.391 121.291 119.950 -0.083 0.000 2.102 104 F HA -0.124 4.405 4.527 0.003 0.000 0.298 104 F C 2.262 177.985 175.800 -0.128 0.000 1.105 104 F CA 1.021 58.968 58.000 -0.089 0.000 1.239 104 F CB -0.220 38.712 39.000 -0.113 0.000 0.991 104 F HN -0.110 nan 8.300 nan 0.000 0.474 105 L N 0.094 121.190 121.223 -0.212 0.000 2.191 105 L HA -0.171 4.171 4.340 0.004 0.000 0.212 105 L C 2.667 179.378 176.870 -0.265 0.000 1.103 105 L CA 0.986 55.605 54.840 -0.368 0.000 0.769 105 L CB -1.054 40.760 42.059 -0.409 0.000 0.908 105 L HN 0.302 nan 8.230 nan 0.000 0.438 106 A N -0.947 121.813 122.820 -0.100 0.000 2.119 106 A HA -0.173 4.149 4.320 0.004 0.000 0.216 106 A C 2.137 179.679 177.584 -0.071 0.000 1.152 106 A CA 0.821 52.859 52.037 0.001 0.000 0.708 106 A CB -0.188 18.743 19.000 -0.114 0.000 0.805 106 A HN 0.301 nan 8.150 nan 0.000 0.460 107 Q N 0.362 120.067 119.800 -0.158 0.000 2.230 107 Q HA 0.005 4.348 4.340 0.004 0.000 0.202 107 Q C 0.289 176.176 176.000 -0.189 0.000 0.963 107 Q CA 0.665 56.374 55.803 -0.156 0.000 0.866 107 Q CB -0.015 28.607 28.738 -0.193 0.000 0.931 107 Q HN 0.307 nan 8.270 nan 0.000 0.452 108 K N 1.953 122.190 120.400 -0.272 0.000 2.511 108 K HA -0.099 4.224 4.320 0.004 0.000 0.280 108 K C 1.124 177.641 176.600 -0.138 0.000 1.008 108 K CA 0.222 56.361 56.287 -0.247 0.000 1.050 108 K CB 0.554 32.890 32.500 -0.273 0.000 0.889 108 K HN 0.326 nan 8.250 nan 0.000 0.484 109 E N 1.642 121.778 120.200 -0.107 0.000 2.038 109 E HA -0.170 4.182 4.350 0.004 0.000 0.195 109 E C 0.496 177.059 176.600 -0.062 0.000 1.000 109 E CA 1.226 57.586 56.400 -0.067 0.000 0.803 109 E CB -0.133 29.537 29.700 -0.050 0.000 0.750 109 E HN 0.516 nan 8.360 nan 0.000 0.448 110 S N -0.512 115.145 115.700 -0.071 0.000 2.588 110 S HA 0.619 5.092 4.470 0.004 0.000 0.269 110 S C -1.039 173.518 174.600 -0.073 0.000 1.157 110 S CA -1.069 57.093 58.200 -0.064 0.000 0.824 110 S CB 2.272 65.445 63.200 -0.044 0.000 1.126 110 S HN 0.269 nan 8.310 nan 0.000 0.464 111 L N 2.917 124.098 121.223 -0.071 0.000 2.753 111 L HA 0.463 4.805 4.340 0.004 0.000 0.259 111 L C -0.207 176.631 176.870 -0.053 0.000 0.958 111 L CA -0.065 54.735 54.840 -0.068 0.000 0.955 111 L CB 1.521 43.507 42.059 -0.122 0.000 1.317 111 L HN 1.212 nan 8.230 nan 0.000 0.436 112 S N 2.297 117.977 115.700 -0.034 0.000 2.669 112 S HA 0.357 4.830 4.470 0.004 0.000 0.270 112 S C 0.804 175.395 174.600 -0.016 0.000 1.225 112 S CA -0.498 57.688 58.200 -0.023 0.000 0.991 112 S CB 1.644 64.828 63.200 -0.027 0.000 0.987 112 S HN 0.684 nan 8.310 nan 0.000 0.552 113 E N 0.160 120.371 120.200 0.018 0.000 2.268 113 E HA -0.153 4.199 4.350 0.004 0.000 0.195 113 E C 1.828 178.359 176.600 -0.116 0.000 0.995 113 E CA 0.982 57.415 56.400 0.055 0.000 0.836 113 E CB -0.057 29.792 29.700 0.248 0.000 0.763 113 E HN 0.861 nan 8.360 nan 0.000 0.491 114 E N 1.242 121.371 120.200 -0.118 0.000 2.047 114 E HA -0.214 4.138 4.350 0.004 0.000 0.191 114 E C 1.682 178.165 176.600 -0.195 0.000 0.987 114 E CA 1.146 57.437 56.400 -0.182 0.000 0.799 114 E CB 0.149 29.775 29.700 -0.124 0.000 0.752 114 E HN 0.237 nan 8.360 nan 0.000 0.449 115 E N 0.095 120.219 120.200 -0.127 0.000 2.153 115 E HA -0.190 4.162 4.350 0.004 0.000 0.194 115 E C 1.995 178.541 176.600 -0.090 0.000 0.988 115 E CA 0.784 57.114 56.400 -0.118 0.000 0.811 115 E CB -0.100 29.586 29.700 -0.024 0.000 0.746 115 E HN 0.358 nan 8.360 nan 0.000 0.466 116 A N 1.461 124.259 122.820 -0.037 0.000 1.855 116 A HA -0.169 4.153 4.320 0.004 0.000 0.215 116 A C 2.508 180.055 177.584 -0.063 0.000 1.191 116 A CA 2.016 54.085 52.037 0.054 0.000 0.613 116 A CB -1.142 17.879 19.000 0.036 0.000 0.829 116 A HN 0.374 nan 8.150 nan 0.000 0.442 117 T N -2.511 111.845 114.554 -0.331 0.000 2.849 117 T HA -0.133 4.219 4.350 0.004 0.000 0.270 117 T C 1.959 176.455 174.700 -0.339 0.000 1.066 117 T CA 1.729 63.516 62.100 -0.522 0.000 1.130 117 T CB -0.577 67.785 68.868 -0.844 0.000 0.864 117 T HN 0.234 nan 8.240 nan 0.000 0.481 118 S N 1.131 116.627 115.700 -0.339 0.000 2.359 118 S HA -0.006 4.466 4.470 0.004 0.000 0.224 118 S C 1.480 175.859 174.600 -0.369 0.000 1.035 118 S CA 1.378 59.338 58.200 -0.401 0.000 1.018 118 S CB -0.566 62.294 63.200 -0.566 0.000 0.876 118 S HN 0.655 nan 8.310 nan 0.000 0.448 119 F N 1.007 120.916 119.950 -0.069 0.000 2.206 119 F HA 0.047 4.577 4.527 0.005 0.000 0.298 119 F C 2.079 177.875 175.800 -0.006 0.000 1.090 119 F CA 0.343 58.332 58.000 -0.019 0.000 1.323 119 F CB -0.284 38.734 39.000 0.030 0.000 1.028 119 F HN 0.174 nan 8.300 nan 0.000 0.492 120 I N 0.196 120.842 120.570 0.126 0.000 2.286 120 I HA -0.252 3.920 4.170 0.004 0.000 0.248 120 I C 2.464 178.606 176.117 0.041 0.000 1.115 120 I CA 1.368 62.723 61.300 0.092 0.000 1.392 120 I CB -0.951 37.054 38.000 0.009 0.000 1.065 120 I HN 0.138 nan 8.210 nan 0.000 0.418 121 K N 1.107 121.482 120.400 -0.042 0.000 2.057 121 K HA -0.160 4.163 4.320 0.004 0.000 0.206 121 K C 2.022 178.629 176.600 0.011 0.000 1.050 121 K CA 1.255 57.521 56.287 -0.036 0.000 0.935 121 K CB -0.087 32.356 32.500 -0.095 0.000 0.715 121 K HN 0.448 nan 8.250 nan 0.000 0.439 122 Q N 0.056 119.864 119.800 0.013 0.000 2.135 122 Q HA -0.134 4.208 4.340 0.004 0.000 0.204 122 Q C 2.217 178.256 176.000 0.066 0.000 0.981 122 Q CA 1.399 57.227 55.803 0.042 0.000 0.856 122 Q CB -0.115 28.647 28.738 0.040 0.000 0.902 122 Q HN 0.335 nan 8.270 nan 0.000 0.425 123 I N 0.415 121.031 120.570 0.078 0.000 2.202 123 I HA -0.272 3.900 4.170 0.004 0.000 0.242 123 I C 2.141 178.280 176.117 0.037 0.000 1.091 123 I CA 0.925 62.264 61.300 0.066 0.000 1.368 123 I CB -0.190 37.865 38.000 0.092 0.000 1.058 123 I HN 0.179 nan 8.210 nan 0.000 0.410 124 L N 0.219 121.475 121.223 0.056 0.000 2.083 124 L HA -0.242 4.101 4.340 0.004 0.000 0.209 124 L C 2.112 178.984 176.870 0.003 0.000 1.083 124 L CA 1.202 56.068 54.840 0.043 0.000 0.752 124 L CB -0.731 41.383 42.059 0.091 0.000 0.899 124 L HN 0.282 nan 8.230 nan 0.000 0.433 125 D N 0.124 120.536 120.400 0.021 0.000 2.117 125 D HA -0.122 4.520 4.640 0.004 0.000 0.198 125 D C 2.140 178.368 176.300 -0.120 0.000 0.982 125 D CA 1.529 55.536 54.000 0.012 0.000 0.828 125 D CB -0.282 40.586 40.800 0.113 0.000 0.967 125 D HN 0.340 nan 8.370 nan 0.000 0.464 126 G N 0.752 109.514 108.800 -0.065 0.000 2.418 126 G HA2 -0.203 3.760 3.960 0.004 0.000 0.217 126 G HA3 -0.203 3.760 3.960 0.004 0.000 0.217 126 G C 1.863 176.709 174.900 -0.091 0.000 1.158 126 G CA 0.754 45.794 45.100 -0.099 0.000 0.771 126 G HN 0.236 nan 8.290 nan 0.000 0.545 127 V N 1.301 121.148 119.914 -0.111 0.000 2.379 127 V HA -0.161 3.961 4.120 0.004 0.000 0.245 127 V C 2.557 178.464 176.094 -0.311 0.000 1.044 127 V CA 1.901 64.059 62.300 -0.236 0.000 1.036 127 V CB -0.561 31.083 31.823 -0.299 0.000 0.664 127 V HN 0.450 nan 8.190 nan 0.000 0.453 128 N N -0.198 118.391 118.700 -0.186 0.000 2.149 128 N HA -0.255 4.487 4.740 0.004 0.000 0.188 128 N C 1.762 177.245 175.510 -0.045 0.000 1.019 128 N CA 1.749 54.742 53.050 -0.095 0.000 0.857 128 N CB -0.366 38.104 38.487 -0.028 0.000 0.997 128 N HN 0.600 nan 8.380 nan 0.000 0.426 129 Y N 0.620 120.781 120.300 -0.233 0.000 2.200 129 Y HA -0.011 4.541 4.550 0.004 0.000 0.290 129 Y C 1.880 177.740 175.900 -0.067 0.000 1.137 129 Y CA 1.388 59.359 58.100 -0.216 0.000 1.163 129 Y CB -0.357 37.801 38.460 -0.503 0.000 0.988 129 Y HN 0.082 nan 8.280 nan 0.000 0.518 130 L N -0.781 120.395 121.223 -0.079 0.000 2.017 130 L HA -0.276 4.067 4.340 0.004 0.000 0.208 130 L C 2.441 179.334 176.870 0.038 0.000 1.073 130 L CA 1.846 56.674 54.840 -0.019 0.000 0.745 130 L CB -0.838 41.328 42.059 0.179 0.000 0.894 130 L HN 0.341 nan 8.230 nan 0.000 0.432 131 H N -1.313 117.701 119.070 -0.093 0.000 2.457 131 H HA -0.102 4.456 4.556 0.004 0.000 0.294 131 H C 2.115 177.386 175.328 -0.094 0.000 1.064 131 H CA 1.155 57.157 56.048 -0.077 0.000 1.330 131 H CB 0.211 29.951 29.762 -0.038 0.000 1.395 131 H HN 0.315 nan 8.280 nan 0.000 0.541 132 T N 0.705 115.255 114.554 -0.007 0.000 2.985 132 T HA -0.040 4.313 4.350 0.004 0.000 0.266 132 T C 1.603 176.225 174.700 -0.129 0.000 1.076 132 T CA 0.710 62.774 62.100 -0.061 0.000 1.135 132 T CB 0.122 68.953 68.868 -0.061 0.000 0.890 132 T HN 0.188 nan 8.240 nan 0.000 0.480 133 K N 1.296 121.557 120.400 -0.231 0.000 2.504 133 K HA 0.182 4.504 4.320 0.004 0.000 0.199 133 K C 0.229 176.755 176.600 -0.124 0.000 1.028 133 K CA 0.035 56.192 56.287 -0.217 0.000 1.164 133 K CB 0.065 32.349 32.500 -0.359 0.000 0.877 133 K HN 0.349 nan 8.250 nan 0.000 0.508 134 K N 0.554 120.901 120.400 -0.088 0.000 3.071 134 K HA -0.175 4.147 4.320 0.004 0.000 0.265 134 K C -0.453 176.100 176.600 -0.079 0.000 1.060 134 K CA 0.497 56.737 56.287 -0.079 0.000 0.767 134 K CB -1.474 30.989 32.500 -0.062 0.000 1.241 134 K HN 0.227 nan 8.250 nan 0.000 0.486 135 I N 0.659 121.192 120.570 -0.062 0.000 2.406 135 I HA 0.392 4.564 4.170 0.004 0.000 0.290 135 I C 0.191 176.287 176.117 -0.035 0.000 0.999 135 I CA -0.746 60.538 61.300 -0.027 0.000 1.124 135 I CB 1.792 39.809 38.000 0.028 0.000 1.289 135 I HN 0.174 nan 8.210 nan 0.000 0.441 136 A N 4.940 127.660 122.820 -0.166 0.000 2.292 136 A HA 0.293 4.616 4.320 0.004 0.000 0.319 136 A C 0.683 178.102 177.584 -0.276 0.000 1.206 136 A CA -0.375 51.413 52.037 -0.416 0.000 0.835 136 A CB 0.402 18.731 19.000 -1.118 0.000 1.164 136 A HN 0.892 nan 8.150 nan 0.000 0.505 137 H N 2.236 121.176 119.070 -0.217 0.000 2.333 137 H HA -0.112 4.446 4.556 0.004 0.000 0.302 137 H C 0.114 175.405 175.328 -0.062 0.000 1.075 137 H CA 2.202 58.133 56.048 -0.196 0.000 1.348 137 H CB -0.060 29.558 29.762 -0.239 0.000 1.393 137 H HN 0.820 nan 8.280 nan 0.000 0.509 138 F N -0.289 119.772 119.950 0.186 0.000 2.871 138 F HA -0.229 4.300 4.527 0.004 0.000 0.326 138 F C 0.474 176.376 175.800 0.170 0.000 0.675 138 F CA 1.368 59.468 58.000 0.167 0.000 1.188 138 F CB -1.578 37.417 39.000 -0.008 0.000 1.567 138 F HN 0.322 nan 8.300 nan 0.000 0.325 139 D N 0.053 120.728 120.400 0.459 0.000 2.822 139 D HA 0.233 4.876 4.640 0.004 0.000 0.327 139 D C -0.359 176.053 176.300 0.188 0.000 1.577 139 D CA -0.118 54.068 54.000 0.309 0.000 0.785 139 D CB 0.054 40.958 40.800 0.172 0.000 1.199 139 D HN -0.087 nan 8.370 nan 0.000 0.443 140 L N 2.188 123.454 121.223 0.071 0.000 2.534 140 L HA 0.232 4.574 4.340 0.004 0.000 0.271 140 L C 0.721 177.478 176.870 -0.187 0.000 1.178 140 L CA 0.837 55.571 54.840 -0.177 0.000 0.907 140 L CB -0.127 41.868 42.059 -0.107 0.000 1.164 140 L HN 0.197 nan 8.230 nan 0.000 0.482 141 K N 2.596 122.785 120.400 -0.353 0.000 2.658 141 K HA 0.444 4.766 4.320 0.004 0.000 0.293 141 K C -2.753 173.524 176.600 -0.537 0.000 1.026 141 K CA -1.409 54.454 56.287 -0.707 0.000 0.871 141 K CB 0.694 32.598 32.500 -0.994 0.000 1.524 141 K HN -0.055 nan 8.250 nan 0.000 0.400 142 P HA -0.150 nan 4.420 nan 0.000 0.218 142 P C 0.294 177.383 177.300 -0.353 0.000 1.148 142 P CA 1.370 64.076 63.100 -0.657 0.000 0.822 142 P CB 0.144 31.239 31.700 -1.009 0.000 0.784 143 E N -0.794 119.257 120.200 -0.248 0.000 2.204 143 E HA -0.121 4.231 4.350 0.004 0.000 0.194 143 E C 1.094 177.648 176.600 -0.078 0.000 0.989 143 E CA 1.028 57.363 56.400 -0.107 0.000 0.824 143 E CB -0.788 28.872 29.700 -0.067 0.000 0.756 143 E HN 0.442 nan 8.360 nan 0.000 0.477 144 N N -0.167 118.462 118.700 -0.118 0.000 2.270 144 N HA 0.172 4.915 4.740 0.004 0.000 0.198 144 N C -0.517 174.947 175.510 -0.078 0.000 1.117 144 N CA -0.115 52.894 53.050 -0.067 0.000 0.845 144 N CB 0.577 39.026 38.487 -0.064 0.000 0.980 144 N HN 0.057 nan 8.380 nan 0.000 0.486 145 I N 1.814 122.324 120.570 -0.099 0.000 2.310 145 I HA 0.211 4.383 4.170 0.004 0.000 0.287 145 I C -0.291 175.823 176.117 -0.006 0.000 1.073 145 I CA -0.176 61.090 61.300 -0.057 0.000 1.216 145 I CB 0.428 38.379 38.000 -0.082 0.000 1.415 145 I HN -0.047 nan 8.210 nan 0.000 0.480 146 M N 5.186 124.802 119.600 0.027 0.000 2.613 146 M HA 0.533 5.016 4.480 0.004 0.000 0.301 146 M C -0.562 175.762 176.300 0.040 0.000 1.205 146 M CA -0.903 54.420 55.300 0.038 0.000 0.950 146 M CB 1.775 34.405 32.600 0.051 0.000 1.585 146 M HN 0.198 nan 8.290 nan 0.000 0.490 147 L N 0.509 121.744 121.223 0.020 0.000 2.342 147 L HA 0.433 4.776 4.340 0.004 0.000 0.271 147 L C 0.802 177.674 176.870 0.002 0.000 1.008 147 L CA 0.001 54.838 54.840 -0.006 0.000 0.818 147 L CB 1.498 43.502 42.059 -0.091 0.000 1.296 147 L HN 0.684 nan 8.230 nan 0.000 0.427 148 L N 0.586 121.813 121.223 0.007 0.000 2.022 148 L HA 0.094 4.436 4.340 0.004 0.000 0.204 148 L C 0.090 176.941 176.870 -0.032 0.000 1.076 148 L CA 1.120 55.948 54.840 -0.020 0.000 0.749 148 L CB 0.294 42.319 42.059 -0.055 0.000 0.903 148 L HN 0.661 nan 8.230 nan 0.000 0.439 149 D N -0.997 119.380 120.400 -0.039 0.000 2.502 149 D HA 0.088 4.731 4.640 0.004 0.000 0.249 149 D C 0.159 176.413 176.300 -0.077 0.000 1.092 149 D CA -0.282 53.693 54.000 -0.041 0.000 0.839 149 D CB 2.186 42.966 40.800 -0.033 0.000 1.264 149 D HN -0.003 nan 8.370 nan 0.000 0.511 150 K N 2.672 123.036 120.400 -0.060 0.000 2.167 150 K HA 0.029 4.351 4.320 0.004 0.000 0.203 150 K C 0.421 177.005 176.600 -0.027 0.000 1.052 150 K CA 0.482 56.720 56.287 -0.081 0.000 0.956 150 K CB 0.245 32.766 32.500 0.035 0.000 0.735 150 K HN 0.296 nan 8.250 nan 0.000 0.451 151 N N 1.414 120.125 118.700 0.017 0.000 2.484 151 N HA 0.050 4.792 4.740 0.004 0.000 0.245 151 N C -0.687 174.852 175.510 0.049 0.000 1.184 151 N CA 0.379 53.465 53.050 0.060 0.000 0.884 151 N CB 0.330 38.845 38.487 0.047 0.000 1.182 151 N HN 0.110 nan 8.380 nan 0.000 0.493 152 I N 0.545 121.133 120.570 0.030 0.000 2.569 152 I HA 0.274 4.446 4.170 0.004 0.000 0.296 152 I C -1.342 174.827 176.117 0.086 0.000 1.028 152 I CA -2.298 59.021 61.300 0.032 0.000 1.082 152 I CB 1.963 39.961 38.000 -0.003 0.000 1.264 152 I HN -0.243 nan 8.210 nan 0.000 0.429 153 P HA -0.117 nan 4.420 nan 0.000 0.217 153 P C 0.127 177.543 177.300 0.193 0.000 1.162 153 P CA 1.677 64.856 63.100 0.132 0.000 0.901 153 P CB 0.243 31.983 31.700 0.066 0.000 0.793 154 I N -1.157 119.476 120.570 0.104 0.000 2.464 154 I HA 0.298 4.470 4.170 0.004 0.000 0.277 154 I C -2.404 173.750 176.117 0.062 0.000 1.040 154 I CA -2.421 58.943 61.300 0.107 0.000 1.153 154 I CB 1.430 39.387 38.000 -0.072 0.000 1.274 154 I HN -0.165 nan 8.210 nan 0.000 0.469 155 P HA 0.098 nan 4.420 nan 0.000 0.273 155 P C -0.841 176.514 177.300 0.092 0.000 1.250 155 P CA -0.205 62.866 63.100 -0.049 0.000 0.793 155 P CB 0.369 31.840 31.700 -0.382 0.000 1.011 156 H N 0.418 119.481 119.070 -0.010 0.000 2.581 156 H HA 0.416 4.974 4.556 0.004 0.000 0.308 156 H C -0.202 175.154 175.328 0.048 0.000 1.040 156 H CA -0.610 55.458 56.048 0.033 0.000 1.231 156 H CB -0.046 29.722 29.762 0.011 0.000 1.396 156 H HN 0.228 nan 8.280 nan 0.000 0.467 157 I N 5.350 126.049 120.570 0.215 0.000 2.529 157 I HA 0.095 4.268 4.170 0.004 0.000 0.284 157 I C -0.220 176.036 176.117 0.232 0.000 1.082 157 I CA -0.041 61.371 61.300 0.187 0.000 1.406 157 I CB 0.490 38.582 38.000 0.154 0.000 1.405 157 I HN 0.473 nan 8.210 nan 0.000 0.548 158 K N 7.916 128.411 120.400 0.159 0.000 2.579 158 K HA 0.445 4.768 4.320 0.004 0.000 0.250 158 K C -0.922 175.752 176.600 0.124 0.000 0.952 158 K CA -0.609 55.767 56.287 0.148 0.000 0.857 158 K CB 1.794 34.362 32.500 0.115 0.000 1.123 158 K HN 0.512 nan 8.250 nan 0.000 0.433 159 L N 5.198 126.505 121.223 0.140 0.000 2.410 159 L HA 0.354 4.696 4.340 0.004 0.000 0.273 159 L C 0.901 177.917 176.870 0.244 0.000 1.152 159 L CA -0.195 54.713 54.840 0.113 0.000 0.855 159 L CB -0.044 42.066 42.059 0.084 0.000 1.129 159 L HN 0.547 nan 8.230 nan 0.000 0.463 160 I N -1.237 119.453 120.570 0.201 0.000 3.294 160 I HA 0.625 4.797 4.170 0.004 0.000 0.311 160 I C -0.704 175.588 176.117 0.291 0.000 1.111 160 I CA -0.883 60.597 61.300 0.300 0.000 0.976 160 I CB 1.913 40.021 38.000 0.180 0.000 1.260 160 I HN 0.496 nan 8.210 nan 0.000 0.474 161 D N 1.086 121.665 120.400 0.300 0.000 4.353 161 D HA -0.202 4.440 4.640 0.004 0.000 0.242 161 D C -0.951 175.320 176.300 -0.048 0.000 1.063 161 D CA 0.660 54.766 54.000 0.177 0.000 1.224 161 D CB -0.519 40.350 40.800 0.114 0.000 0.831 161 D HN 0.573 nan 8.370 nan 0.000 0.405 162 F N 0.987 120.890 119.950 -0.079 0.000 2.750 162 F HA 0.359 4.888 4.527 0.003 0.000 0.297 162 F C 2.172 177.884 175.800 -0.147 0.000 1.138 162 F CA 0.168 58.042 58.000 -0.211 0.000 1.346 162 F CB 0.669 39.591 39.000 -0.130 0.000 0.965 162 F HN 0.378 nan 8.300 nan 0.000 0.514 163 G N -0.092 108.709 108.800 0.002 0.000 2.470 163 G HA2 -0.158 3.804 3.960 0.004 0.000 0.220 163 G HA3 -0.158 3.804 3.960 0.004 0.000 0.220 163 G C 1.426 176.292 174.900 -0.057 0.000 1.121 163 G CA 0.682 45.782 45.100 -0.001 0.000 0.766 163 G HN 0.418 nan 8.290 nan 0.000 0.553 164 L N 0.139 121.287 121.223 -0.124 0.000 2.766 164 L HA 0.410 4.752 4.340 0.004 0.000 0.242 164 L C 1.562 178.377 176.870 -0.091 0.000 1.136 164 L CA -0.451 54.266 54.840 -0.204 0.000 0.933 164 L CB 0.306 42.175 42.059 -0.316 0.000 1.241 164 L HN 0.179 nan 8.230 nan 0.000 0.522 165 A N -0.177 122.602 122.820 -0.068 0.000 2.466 165 A HA 0.241 4.563 4.320 0.004 0.000 0.238 165 A C -0.433 177.237 177.584 0.145 0.000 1.074 165 A CA 0.488 52.550 52.037 0.042 0.000 0.774 165 A CB 0.094 19.127 19.000 0.055 0.000 1.015 165 A HN 0.322 nan 8.150 nan 0.000 0.498 166 H N 0.571 119.668 119.070 0.046 0.000 3.086 166 H HA 0.216 4.774 4.556 0.004 0.000 0.353 166 H C -1.134 174.135 175.328 -0.098 0.000 1.134 166 H CA -0.466 55.535 56.048 -0.079 0.000 1.248 166 H CB 1.245 30.857 29.762 -0.249 0.000 1.878 166 H HN 0.838 nan 8.280 nan 0.000 0.527 167 E N 4.380 124.438 120.200 -0.238 0.000 2.290 167 E HA 0.142 4.495 4.350 0.004 0.000 0.277 167 E C 0.103 176.708 176.600 0.009 0.000 1.035 167 E CA -0.434 55.899 56.400 -0.113 0.000 0.873 167 E CB 1.040 30.644 29.700 -0.159 0.000 1.029 167 E HN 0.233 nan 8.360 nan 0.000 0.419 168 I N 3.924 124.503 120.570 0.014 0.000 2.304 168 I HA 0.134 4.307 4.170 0.004 0.000 0.291 168 I C 0.633 176.762 176.117 0.019 0.000 1.018 168 I CA -0.062 61.268 61.300 0.048 0.000 1.260 168 I CB 0.402 38.416 38.000 0.023 0.000 1.390 168 I HN 0.504 nan 8.210 nan 0.000 0.475 169 E N 4.120 124.342 120.200 0.037 0.000 2.267 169 E HA 0.245 4.597 4.350 0.004 0.000 0.258 169 E C -0.203 176.414 176.600 0.029 0.000 1.074 169 E CA -0.548 55.865 56.400 0.022 0.000 0.915 169 E CB 1.219 30.933 29.700 0.022 0.000 1.186 169 E HN 0.439 nan 8.360 nan 0.000 0.439 170 D N -0.088 120.323 120.400 0.019 0.000 2.259 170 D HA 0.014 4.657 4.640 0.004 0.000 0.216 170 D C 1.746 178.058 176.300 0.020 0.000 0.961 170 D CA 0.788 54.798 54.000 0.017 0.000 0.878 170 D CB -0.011 40.795 40.800 0.010 0.000 1.009 170 D HN 0.552 nan 8.370 nan 0.000 0.490 171 G N 0.363 109.175 108.800 0.018 0.000 2.430 171 G HA2 -0.041 3.921 3.960 0.004 0.000 0.216 171 G HA3 -0.041 3.921 3.960 0.004 0.000 0.216 171 G C 0.603 175.518 174.900 0.025 0.000 1.146 171 G CA 0.112 45.222 45.100 0.017 0.000 0.793 171 G HN 0.109 nan 8.290 nan 0.000 0.537 172 V N 0.986 120.922 119.914 0.036 0.000 2.614 172 V HA 0.249 4.371 4.120 0.004 0.000 0.291 172 V C 0.184 176.321 176.094 0.071 0.000 1.049 172 V CA -0.571 61.761 62.300 0.053 0.000 1.038 172 V CB 1.511 33.374 31.823 0.066 0.000 0.980 172 V HN 0.414 nan 8.190 nan 0.000 0.481 173 E N 3.279 123.519 120.200 0.067 0.000 2.242 173 E HA 0.516 4.868 4.350 0.004 0.000 0.275 173 E C -1.647 175.038 176.600 0.141 0.000 1.002 173 E CA -0.659 55.780 56.400 0.066 0.000 0.841 173 E CB 1.421 31.120 29.700 -0.002 0.000 1.109 173 E HN 0.505 nan 8.360 nan 0.000 0.394 174 F N 3.304 123.212 119.950 -0.071 0.000 2.617 174 F HA 0.449 4.979 4.527 0.004 0.000 0.325 174 F C -1.540 174.159 175.800 -0.167 0.000 1.179 174 F CA -0.665 57.261 58.000 -0.122 0.000 0.965 174 F CB 1.100 40.010 39.000 -0.151 0.000 1.232 174 F HN 0.304 nan 8.300 nan 0.000 0.461 175 K N 4.597 124.568 120.400 -0.714 0.000 2.397 175 K HA 0.579 4.901 4.320 0.004 0.000 0.253 175 K C -1.328 174.855 176.600 -0.694 0.000 0.932 175 K CA -1.053 54.780 56.287 -0.757 0.000 0.795 175 K CB 2.073 34.108 32.500 -0.775 0.000 1.159 175 K HN 0.599 nan 8.250 nan 0.000 0.424 176 N N 1.763 120.102 118.700 -0.602 0.000 3.127 176 N HA 0.421 5.164 4.740 0.004 0.000 0.239 176 N C -1.896 173.330 175.510 -0.473 0.000 1.407 176 N CA -0.594 52.258 53.050 -0.329 0.000 0.891 176 N CB 1.250 39.589 38.487 -0.246 0.000 1.447 176 N HN 0.467 nan 8.380 nan 0.000 0.507 177 I N 2.763 123.134 120.570 -0.332 0.000 2.389 177 I HA 0.569 4.741 4.170 0.004 0.000 0.288 177 I C -0.728 175.222 176.117 -0.279 0.000 0.999 177 I CA -0.629 60.410 61.300 -0.434 0.000 1.129 177 I CB 0.540 38.379 38.000 -0.268 0.000 1.288 177 I HN 0.532 nan 8.210 nan 0.000 0.444 178 F N 3.235 123.135 119.950 -0.084 0.000 3.052 178 F HA 0.899 5.428 4.527 0.004 0.000 0.323 178 F C 0.138 175.941 175.800 0.004 0.000 1.178 178 F CA -0.662 57.319 58.000 -0.033 0.000 0.892 178 F CB 0.862 39.841 39.000 -0.035 0.000 1.416 178 F HN 0.717 nan 8.300 nan 0.000 0.488 179 G N 0.166 109.235 108.800 0.449 0.000 2.660 179 G HA2 0.185 4.148 3.960 0.004 0.000 0.247 179 G HA3 0.185 4.148 3.960 0.004 0.000 0.247 179 G C -1.149 173.890 174.900 0.233 0.000 1.328 179 G CA -0.521 44.794 45.100 0.359 0.000 0.884 179 G HN 0.972 nan 8.290 nan 0.000 0.531 180 T N 2.918 117.626 114.554 0.256 0.000 2.743 180 T HA 0.541 4.893 4.350 0.004 0.000 0.292 180 T C -1.022 173.818 174.700 0.234 0.000 0.972 180 T CA -0.461 61.792 62.100 0.255 0.000 0.967 180 T CB 1.808 70.887 68.868 0.352 0.000 0.926 180 T HN 0.346 nan 8.240 nan 0.000 0.459 181 P HA -0.206 nan 4.420 nan 0.000 0.218 181 P C 1.437 178.765 177.300 0.047 0.000 1.154 181 P CA 1.005 64.141 63.100 0.060 0.000 0.872 181 P CB 0.294 32.012 31.700 0.029 0.000 0.790 182 E N -1.505 118.696 120.200 0.002 0.000 2.130 182 E HA -0.205 4.148 4.350 0.004 0.000 0.196 182 E C 0.920 177.342 176.600 -0.297 0.000 0.998 182 E CA 1.211 57.468 56.400 -0.239 0.000 0.806 182 E CB -0.336 29.042 29.700 -0.537 0.000 0.738 182 E HN 0.268 nan 8.360 nan 0.000 0.459 183 F N -0.154 119.910 119.950 0.189 0.000 2.706 183 F HA 0.153 4.682 4.527 0.004 0.000 0.308 183 F C 0.462 176.428 175.800 0.277 0.000 1.095 183 F CA -0.524 57.625 58.000 0.248 0.000 1.244 183 F CB 0.635 39.752 39.000 0.195 0.000 1.063 183 F HN -0.142 nan 8.300 nan 0.000 0.582 184 V N -0.080 120.003 119.914 0.283 0.000 2.924 184 V HA 0.699 4.821 4.120 0.004 0.000 0.305 184 V C 0.450 176.412 176.094 -0.219 0.000 1.073 184 V CA -1.386 60.975 62.300 0.102 0.000 1.098 184 V CB 0.467 32.286 31.823 -0.007 0.000 1.000 184 V HN 0.107 nan 8.190 nan 0.000 0.484 185 A N 4.005 126.558 122.820 -0.445 0.000 2.287 185 A HA 0.675 4.997 4.320 0.004 0.000 0.273 185 A C -1.218 175.841 177.584 -0.874 0.000 1.091 185 A CA -1.466 49.864 52.037 -1.178 0.000 0.817 185 A CB 0.177 18.788 19.000 -0.647 0.000 1.069 185 A HN 0.771 nan 8.150 nan 0.000 0.492 186 P HA -0.171 nan 4.420 nan 0.000 0.219 186 P C 1.107 178.172 177.300 -0.391 0.000 1.146 186 P CA 1.529 64.259 63.100 -0.617 0.000 0.808 186 P CB 0.126 31.482 31.700 -0.573 0.000 0.779 187 E N -0.427 119.563 120.200 -0.351 0.000 2.274 187 E HA -0.104 4.248 4.350 0.004 0.000 0.194 187 E C 1.733 178.171 176.600 -0.269 0.000 0.996 187 E CA 0.957 57.209 56.400 -0.247 0.000 0.840 187 E CB -0.834 28.759 29.700 -0.177 0.000 0.772 187 E HN 0.210 nan 8.360 nan 0.000 0.491 188 I N 1.608 121.986 120.570 -0.321 0.000 2.193 188 I HA -0.174 3.998 4.170 0.004 0.000 0.240 188 I C 2.639 178.573 176.117 -0.305 0.000 1.084 188 I CA 0.719 61.781 61.300 -0.397 0.000 1.365 188 I CB -1.013 36.731 38.000 -0.428 0.000 1.064 188 I HN -0.012 nan 8.210 nan 0.000 0.410 189 V N 1.356 121.106 119.914 -0.273 0.000 2.407 189 V HA -0.233 3.889 4.120 0.004 0.000 0.248 189 V C 1.657 177.657 176.094 -0.157 0.000 1.055 189 V CA 1.839 64.013 62.300 -0.211 0.000 1.049 189 V CB -1.047 30.647 31.823 -0.214 0.000 0.662 189 V HN 0.466 nan 8.190 nan 0.000 0.455 190 N N -1.129 117.478 118.700 -0.154 0.000 2.336 190 N HA 0.033 4.776 4.740 0.004 0.000 0.189 190 N C 0.216 175.713 175.510 -0.022 0.000 1.113 190 N CA -0.028 52.964 53.050 -0.097 0.000 0.858 190 N CB 0.137 38.552 38.487 -0.119 0.000 0.970 190 N HN 0.438 nan 8.380 nan 0.000 0.471 191 Y N 1.161 121.323 120.300 -0.230 0.000 3.234 191 Y HA -0.306 4.246 4.550 0.004 0.000 0.207 191 Y C -0.696 175.081 175.900 -0.205 0.000 1.316 191 Y CA 0.051 58.009 58.100 -0.238 0.000 1.309 191 Y CB -1.944 36.398 38.460 -0.195 0.000 1.408 191 Y HN 0.194 nan 8.280 nan 0.000 0.544 192 E N 1.514 121.555 120.200 -0.265 0.000 2.232 192 E HA 0.415 4.768 4.350 0.004 0.000 0.265 192 E C -2.202 174.220 176.600 -0.297 0.000 1.001 192 E CA -2.006 54.233 56.400 -0.268 0.000 0.870 192 E CB 0.723 30.318 29.700 -0.174 0.000 1.175 192 E HN 0.075 nan 8.360 nan 0.000 0.407 193 P HA -0.015 nan 4.420 nan 0.000 0.266 193 P C -0.819 176.425 177.300 -0.093 0.000 1.195 193 P CA 0.670 63.668 63.100 -0.171 0.000 0.768 193 P CB 0.532 32.169 31.700 -0.103 0.000 0.838 194 L N 1.592 122.803 121.223 -0.020 0.000 2.341 194 L HA 0.830 5.173 4.340 0.004 0.000 0.267 194 L C 1.002 178.060 176.870 0.314 0.000 1.009 194 L CA -0.414 54.509 54.840 0.138 0.000 0.819 194 L CB 2.223 44.343 42.059 0.102 0.000 1.323 194 L HN 0.565 nan 8.230 nan 0.000 0.425 195 G N 0.338 109.350 108.800 0.354 0.000 2.894 195 G HA2 0.302 4.264 3.960 0.004 0.000 0.164 195 G HA3 0.302 4.264 3.960 0.004 0.000 0.164 195 G C 0.162 175.089 174.900 0.044 0.000 1.180 195 G CA -0.589 44.652 45.100 0.236 0.000 0.997 195 G HN 0.401 nan 8.290 nan 0.000 0.572 196 L N 0.621 121.766 121.223 -0.131 0.000 2.395 196 L HA 0.111 4.453 4.340 0.004 0.000 0.218 196 L C 2.570 179.364 176.870 -0.125 0.000 1.130 196 L CA 0.893 55.498 54.840 -0.390 0.000 0.826 196 L CB -0.272 41.410 42.059 -0.628 0.000 0.941 196 L HN 0.474 nan 8.230 nan 0.000 0.451 197 E N 1.023 121.235 120.200 0.019 0.000 2.077 197 E HA -0.175 4.178 4.350 0.004 0.000 0.193 197 E C 2.370 179.079 176.600 0.182 0.000 0.989 197 E CA 1.251 57.717 56.400 0.110 0.000 0.800 197 E CB -0.349 29.412 29.700 0.101 0.000 0.746 197 E HN 0.409 nan 8.360 nan 0.000 0.452 198 A N 1.808 124.752 122.820 0.206 0.000 1.903 198 A HA -0.330 3.992 4.320 0.004 0.000 0.219 198 A C 1.750 179.522 177.584 0.313 0.000 1.191 198 A CA 2.204 54.410 52.037 0.281 0.000 0.638 198 A CB -0.830 18.444 19.000 0.458 0.000 0.823 198 A HN 0.163 nan 8.150 nan 0.000 0.451 199 D N -0.571 119.975 120.400 0.244 0.000 2.133 199 D HA -0.177 4.465 4.640 0.004 0.000 0.195 199 D C 1.957 178.401 176.300 0.240 0.000 0.997 199 D CA 1.559 55.702 54.000 0.239 0.000 0.840 199 D CB -0.329 40.623 40.800 0.253 0.000 0.947 199 D HN 0.336 nan 8.370 nan 0.000 0.452 200 M N -0.529 119.219 119.600 0.247 0.000 2.159 200 M HA -0.132 4.350 4.480 0.004 0.000 0.263 200 M C 2.115 178.530 176.300 0.191 0.000 1.063 200 M CA 0.718 56.128 55.300 0.184 0.000 1.110 200 M CB -1.265 31.429 32.600 0.158 0.000 1.374 200 M HN 0.331 nan 8.290 nan 0.000 0.411 201 W N 1.551 122.902 121.300 0.085 0.000 2.355 201 W HA -0.158 4.504 4.660 0.004 0.000 0.309 201 W C 1.973 178.566 176.519 0.124 0.000 1.206 201 W CA 1.868 59.261 57.345 0.080 0.000 1.284 201 W CB -0.583 28.919 29.460 0.070 0.000 1.145 201 W HN 0.232 nan 8.180 nan 0.000 0.502 202 S N 1.296 117.264 115.700 0.445 0.000 2.382 202 S HA -0.200 4.273 4.470 0.004 0.000 0.228 202 S C 1.836 176.586 174.600 0.250 0.000 1.027 202 S CA 1.698 60.129 58.200 0.386 0.000 0.991 202 S CB -0.504 62.900 63.200 0.340 0.000 0.823 202 S HN 0.276 nan 8.310 nan 0.000 0.469 203 I N 1.598 122.277 120.570 0.181 0.000 2.315 203 I HA -0.111 4.061 4.170 0.004 0.000 0.248 203 I C 2.718 178.940 176.117 0.174 0.000 1.117 203 I CA 1.006 62.412 61.300 0.177 0.000 1.404 203 I CB -0.901 37.195 38.000 0.160 0.000 1.071 203 I HN 0.363 nan 8.210 nan 0.000 0.419 204 G N 0.719 109.537 108.800 0.031 0.000 2.491 204 G HA2 -0.227 3.736 3.960 0.004 0.000 0.218 204 G HA3 -0.227 3.736 3.960 0.004 0.000 0.218 204 G C 1.698 176.617 174.900 0.032 0.000 1.180 204 G CA 1.199 46.260 45.100 -0.065 0.000 0.774 204 G HN 0.248 nan 8.290 nan 0.000 0.562 205 V N 1.054 120.975 119.914 0.013 0.000 2.295 205 V HA -0.143 3.979 4.120 0.004 0.000 0.246 205 V C 2.807 179.099 176.094 0.331 0.000 1.049 205 V CA 1.643 63.994 62.300 0.085 0.000 1.024 205 V CB -0.436 31.496 31.823 0.180 0.000 0.648 205 V HN 0.395 nan 8.190 nan 0.000 0.447 206 I N 0.045 120.857 120.570 0.404 0.000 2.163 206 I HA -0.277 3.895 4.170 0.004 0.000 0.243 206 I C 2.591 179.021 176.117 0.521 0.000 1.085 206 I CA 2.031 63.620 61.300 0.482 0.000 1.347 206 I CB -0.740 37.454 38.000 0.324 0.000 1.044 206 I HN 0.322 nan 8.210 nan 0.000 0.408 207 T N -0.068 114.748 114.554 0.437 0.000 2.665 207 T HA -0.302 4.051 4.350 0.004 0.000 0.268 207 T C 1.783 176.726 174.700 0.406 0.000 1.035 207 T CA 1.916 64.278 62.100 0.438 0.000 1.151 207 T CB -0.595 68.572 68.868 0.497 0.000 0.862 207 T HN 0.343 nan 8.240 nan 0.000 0.438 208 Y N 1.442 121.904 120.300 0.269 0.000 2.114 208 Y HA -0.166 4.386 4.550 0.004 0.000 0.282 208 Y C 2.058 178.132 175.900 0.290 0.000 1.165 208 Y CA 1.145 59.425 58.100 0.299 0.000 1.148 208 Y CB -0.461 38.091 38.460 0.154 0.000 0.972 208 Y HN 0.209 nan 8.280 nan 0.000 0.504 209 I N -0.783 120.129 120.570 0.569 0.000 2.353 209 I HA -0.261 3.911 4.170 0.004 0.000 0.248 209 I C 2.440 178.762 176.117 0.342 0.000 1.119 209 I CA 0.999 62.589 61.300 0.482 0.000 1.417 209 I CB -0.411 37.952 38.000 0.606 0.000 1.078 209 I HN 0.261 nan 8.210 nan 0.000 0.421 210 L N 0.510 121.895 121.223 0.270 0.000 2.013 210 L HA -0.250 4.092 4.340 0.004 0.000 0.212 210 L C 2.426 179.155 176.870 -0.235 0.000 1.073 210 L CA 1.762 56.513 54.840 -0.148 0.000 0.753 210 L CB -0.119 41.934 42.059 -0.008 0.000 0.890 210 L HN 0.203 nan 8.230 nan 0.000 0.432 211 L N -1.440 119.749 121.223 -0.056 0.000 2.095 211 L HA -0.095 4.247 4.340 0.004 0.000 0.204 211 L C 2.496 179.217 176.870 -0.248 0.000 1.080 211 L CA 1.355 56.120 54.840 -0.123 0.000 0.759 211 L CB -0.398 41.646 42.059 -0.025 0.000 0.914 211 L HN 0.431 nan 8.230 nan 0.000 0.439 212 S N -2.039 113.473 115.700 -0.313 0.000 2.539 212 S HA 0.254 4.726 4.470 0.004 0.000 0.226 212 S C 1.577 176.030 174.600 -0.246 0.000 1.054 212 S CA 0.463 58.357 58.200 -0.510 0.000 0.910 212 S CB 1.123 63.626 63.200 -1.161 0.000 0.818 212 S HN 0.446 nan 8.310 nan 0.000 0.490 213 G N 1.465 110.249 108.800 -0.027 0.000 2.253 213 G HA2 -0.151 3.811 3.960 0.004 0.000 0.251 213 G HA3 -0.151 3.811 3.960 0.004 0.000 0.251 213 G C 0.399 175.235 174.900 -0.106 0.000 0.998 213 G CA 0.095 45.186 45.100 -0.015 0.000 0.621 213 G HN 1.293 nan 8.290 nan 0.000 0.524 214 A N -0.277 122.457 122.820 -0.144 0.000 2.272 214 A HA 0.821 5.144 4.320 0.004 0.000 0.275 214 A C 0.587 178.346 177.584 0.292 0.000 1.096 214 A CA 0.964 53.002 52.037 0.002 0.000 0.822 214 A CB 1.127 20.183 19.000 0.093 0.000 1.088 214 A HN 1.533 nan 8.150 nan 0.000 0.495 215 S N -0.108 115.687 115.700 0.160 0.000 2.502 215 S HA 0.589 5.062 4.470 0.004 0.000 0.304 215 S C -1.735 172.650 174.600 -0.359 0.000 1.097 215 S CA -1.540 56.636 58.200 -0.041 0.000 1.045 215 S CB 1.411 64.557 63.200 -0.090 0.000 1.019 215 S HN 0.495 nan 8.310 nan 0.000 0.481 216 P HA -0.006 nan 4.420 nan 0.000 0.216 216 P C 0.539 177.253 177.300 -0.977 0.000 1.153 216 P CA 1.394 63.633 63.100 -1.434 0.000 0.848 216 P CB -0.011 30.344 31.700 -2.242 0.000 0.787 217 F N -1.903 117.900 119.950 -0.245 0.000 2.724 217 F HA 0.257 4.786 4.527 0.004 0.000 0.306 217 F C 1.081 176.837 175.800 -0.073 0.000 1.100 217 F CA -0.783 57.158 58.000 -0.098 0.000 1.255 217 F CB -0.679 38.300 39.000 -0.035 0.000 1.072 217 F HN -0.224 nan 8.300 nan 0.000 0.589 218 L N 1.873 123.107 121.223 0.018 0.000 2.584 218 L HA 0.429 4.771 4.340 0.004 0.000 0.272 218 L C 0.522 177.405 176.870 0.022 0.000 1.195 218 L CA 0.052 54.893 54.840 0.003 0.000 0.920 218 L CB -0.308 41.722 42.059 -0.048 0.000 1.173 218 L HN 0.159 nan 8.230 nan 0.000 0.489 219 G N 3.171 111.990 108.800 0.031 0.000 2.705 219 G HA2 0.264 4.227 3.960 0.004 0.000 0.299 219 G HA3 0.264 4.227 3.960 0.004 0.000 0.299 219 G C 0.186 175.099 174.900 0.021 0.000 1.315 219 G CA -0.208 44.910 45.100 0.031 0.000 1.045 219 G HN 0.639 nan 8.290 nan 0.000 0.517 220 D N -1.138 119.274 120.400 0.021 0.000 2.178 220 D HA 0.009 4.652 4.640 0.004 0.000 0.201 220 D C 1.165 177.472 176.300 0.013 0.000 0.980 220 D CA 1.403 55.413 54.000 0.017 0.000 0.842 220 D CB 0.251 41.062 40.800 0.017 0.000 0.948 220 D HN 0.312 nan 8.370 nan 0.000 0.472 221 T N -1.141 113.420 114.554 0.012 0.000 2.903 221 T HA 0.178 4.531 4.350 0.004 0.000 0.299 221 T C 0.624 175.329 174.700 0.008 0.000 1.093 221 T CA -0.800 61.305 62.100 0.009 0.000 1.002 221 T CB 2.177 71.049 68.868 0.006 0.000 1.127 221 T HN -0.241 nan 8.240 nan 0.000 0.488 222 K N 1.485 121.888 120.400 0.005 0.000 2.089 222 K HA -0.232 4.090 4.320 0.004 0.000 0.210 222 K C 1.912 178.510 176.600 -0.004 0.000 1.048 222 K CA 2.204 58.492 56.287 0.002 0.000 0.926 222 K CB -0.198 32.302 32.500 -0.000 0.000 0.714 222 K HN 0.762 nan 8.250 nan 0.000 0.448 223 Q N 0.687 120.484 119.800 -0.005 0.000 2.062 223 Q HA -0.236 4.107 4.340 0.004 0.000 0.209 223 Q C 1.764 177.762 176.000 -0.004 0.000 0.996 223 Q CA 2.195 57.992 55.803 -0.009 0.000 0.859 223 Q CB -0.049 28.685 28.738 -0.007 0.000 0.920 223 Q HN 0.436 nan 8.270 nan 0.000 0.415 224 E N -0.630 119.574 120.200 0.006 0.000 2.077 224 E HA -0.165 4.188 4.350 0.004 0.000 0.193 224 E C 2.077 178.694 176.600 0.028 0.000 0.989 224 E CA 1.686 58.097 56.400 0.018 0.000 0.800 224 E CB -0.080 29.634 29.700 0.024 0.000 0.746 224 E HN 0.447 nan 8.360 nan 0.000 0.452 225 T N 1.825 116.395 114.554 0.026 0.000 2.720 225 T HA -0.140 4.212 4.350 0.004 0.000 0.268 225 T C 2.004 176.711 174.700 0.012 0.000 1.037 225 T CA 0.915 63.038 62.100 0.039 0.000 1.144 225 T CB -0.208 68.674 68.868 0.023 0.000 0.864 225 T HN 0.093 nan 8.240 nan 0.000 0.444 226 L N 0.716 121.927 121.223 -0.020 0.000 2.093 226 L HA -0.029 4.314 4.340 0.004 0.000 0.208 226 L C 3.073 179.907 176.870 -0.060 0.000 1.085 226 L CA 1.091 55.895 54.840 -0.060 0.000 0.755 226 L CB -0.713 41.309 42.059 -0.062 0.000 0.904 226 L HN 0.243 nan 8.230 nan 0.000 0.435 227 A N 0.199 123.004 122.820 -0.025 0.000 1.972 227 A HA -0.187 4.135 4.320 0.004 0.000 0.219 227 A C 2.048 179.636 177.584 0.007 0.000 1.169 227 A CA 1.688 53.717 52.037 -0.014 0.000 0.635 227 A CB -0.443 18.558 19.000 0.002 0.000 0.810 227 A HN 0.442 nan 8.150 nan 0.000 0.446 228 N N -0.018 118.708 118.700 0.044 0.000 2.207 228 N HA -0.004 4.738 4.740 0.004 0.000 0.182 228 N C 1.694 177.236 175.510 0.054 0.000 1.020 228 N CA 1.232 54.367 53.050 0.143 0.000 0.858 228 N CB -0.343 38.309 38.487 0.275 0.000 0.991 228 N HN 0.532 nan 8.380 nan 0.000 0.427 229 I N 1.083 121.554 120.570 -0.165 0.000 2.179 229 I HA -0.233 3.940 4.170 0.004 0.000 0.242 229 I C 1.846 177.782 176.117 -0.302 0.000 1.088 229 I CA 1.148 62.156 61.300 -0.487 0.000 1.357 229 I CB -0.485 37.249 38.000 -0.443 0.000 1.051 229 I HN 0.099 nan 8.210 nan 0.000 0.409 230 T N 0.554 114.995 114.554 -0.189 0.000 2.867 230 T HA -0.070 4.282 4.350 0.004 0.000 0.268 230 T C 1.747 176.412 174.700 -0.058 0.000 1.057 230 T CA 1.328 63.344 62.100 -0.139 0.000 1.136 230 T CB -0.174 68.630 68.868 -0.108 0.000 0.874 230 T HN 0.467 nan 8.240 nan 0.000 0.466 231 A N 0.762 123.578 122.820 -0.007 0.000 2.251 231 A HA 0.414 4.736 4.320 0.004 0.000 0.209 231 A C 1.220 178.870 177.584 0.111 0.000 1.187 231 A CA -0.146 51.917 52.037 0.043 0.000 0.823 231 A CB -0.278 18.752 19.000 0.050 0.000 0.846 231 A HN 0.355 nan 8.150 nan 0.000 0.486 232 V N 0.554 120.564 119.914 0.160 0.000 5.578 232 V HA -0.217 3.906 4.120 0.004 0.000 0.275 232 V C 0.226 176.584 176.094 0.440 0.000 0.642 232 V CA 1.010 63.538 62.300 0.380 0.000 0.613 232 V CB -2.980 29.062 31.823 0.366 0.000 0.301 232 V HN 0.507 nan 8.190 nan 0.000 0.782 233 S N 2.137 118.091 115.700 0.424 0.000 2.409 233 S HA 0.716 5.188 4.470 0.004 0.000 0.308 233 S C -0.408 174.372 174.600 0.300 0.000 1.080 233 S CA -0.337 58.019 58.200 0.260 0.000 1.081 233 S CB 0.599 63.899 63.200 0.167 0.000 1.009 233 S HN 0.942 nan 8.310 nan 0.000 0.502 234 Y N 0.109 120.359 120.300 -0.083 0.000 2.705 234 Y HA 0.804 5.356 4.550 0.004 0.000 0.332 234 Y C -1.187 174.532 175.900 -0.302 0.000 1.221 234 Y CA -1.414 56.492 58.100 -0.323 0.000 1.059 234 Y CB 1.043 39.052 38.460 -0.752 0.000 1.298 234 Y HN 0.471 nan 8.280 nan 0.000 0.459 235 D N -0.031 120.183 120.400 -0.310 0.000 2.626 235 D HA 0.317 4.959 4.640 0.004 0.000 0.278 235 D C -1.746 174.298 176.300 -0.427 0.000 1.211 235 D CA -0.524 53.235 54.000 -0.402 0.000 0.903 235 D CB 1.903 42.602 40.800 -0.167 0.000 1.408 235 D HN 0.438 nan 8.370 nan 0.000 0.454 236 F N 0.926 120.783 119.950 -0.156 0.000 2.300 236 F HA 0.171 4.701 4.527 0.004 0.000 0.364 236 F C 0.710 176.470 175.800 -0.067 0.000 1.090 236 F CA -0.880 56.874 58.000 -0.410 0.000 1.200 236 F CB 0.504 39.111 39.000 -0.655 0.000 1.493 236 F HN 0.102 nan 8.300 nan 0.000 0.518 237 D N 2.808 123.376 120.400 0.280 0.000 2.520 237 D HA -0.087 4.555 4.640 0.004 0.000 0.243 237 D C 1.232 177.667 176.300 0.224 0.000 1.160 237 D CA 0.536 54.673 54.000 0.229 0.000 0.877 237 D CB 0.899 41.861 40.800 0.269 0.000 1.150 237 D HN 0.491 nan 8.370 nan 0.000 0.494 238 E N 2.893 123.135 120.200 0.070 0.000 2.268 238 E HA -0.179 4.174 4.350 0.004 0.000 0.195 238 E C 1.426 177.976 176.600 -0.084 0.000 0.995 238 E CA 0.386 56.813 56.400 0.045 0.000 0.836 238 E CB 0.146 29.852 29.700 0.011 0.000 0.763 238 E HN 0.689 nan 8.360 nan 0.000 0.491 239 E N -0.625 119.389 120.200 -0.310 0.000 2.171 239 E HA -0.182 4.171 4.350 0.004 0.000 0.197 239 E C 1.146 177.416 176.600 -0.549 0.000 0.997 239 E CA 1.113 57.164 56.400 -0.581 0.000 0.810 239 E CB 0.022 29.084 29.700 -1.063 0.000 0.738 239 E HN 0.269 nan 8.360 nan 0.000 0.467 240 F N -2.395 117.581 119.950 0.043 0.000 2.712 240 F HA 0.199 4.729 4.527 0.005 0.000 0.297 240 F C 0.873 176.482 175.800 -0.319 0.000 1.114 240 F CA -0.467 57.444 58.000 -0.147 0.000 1.305 240 F CB 0.518 39.388 39.000 -0.217 0.000 1.086 240 F HN -0.104 nan 8.300 nan 0.000 0.599 241 F N 0.245 120.257 119.950 0.102 0.000 2.708 241 F HA 0.139 4.669 4.527 0.005 0.000 0.300 241 F C 2.033 177.825 175.800 -0.014 0.000 1.118 241 F CA -0.296 57.724 58.000 0.032 0.000 1.307 241 F CB -0.141 38.890 39.000 0.051 0.000 0.986 241 F HN -0.096 nan 8.300 nan 0.000 0.522 242 S N -0.696 115.059 115.700 0.091 0.000 2.428 242 S HA -0.137 4.336 4.470 0.004 0.000 0.230 242 S C 1.478 176.094 174.600 0.027 0.000 1.014 242 S CA 0.806 59.033 58.200 0.044 0.000 0.957 242 S CB -0.111 63.095 63.200 0.010 0.000 0.784 242 S HN 0.353 nan 8.310 nan 0.000 0.499 243 Q N 1.139 120.949 119.800 0.016 0.000 2.220 243 Q HA 0.313 4.656 4.340 0.004 0.000 0.205 243 Q C -0.312 175.694 176.000 0.010 0.000 0.865 243 Q CA 0.139 55.945 55.803 0.006 0.000 0.960 243 Q CB 0.317 29.051 28.738 -0.007 0.000 1.097 243 Q HN 0.406 nan 8.270 nan 0.000 0.493 244 T N 1.999 116.569 114.554 0.027 0.000 2.875 244 T HA 0.282 4.634 4.350 0.004 0.000 0.284 244 T C 0.371 175.062 174.700 -0.015 0.000 0.995 244 T CA -0.327 61.788 62.100 0.025 0.000 1.060 244 T CB 1.305 70.240 68.868 0.112 0.000 0.967 244 T HN 0.258 nan 8.240 nan 0.000 0.476 245 S N 2.575 118.257 115.700 -0.029 0.000 2.585 245 S HA 0.179 4.651 4.470 0.004 0.000 0.273 245 S C 1.140 175.657 174.600 -0.139 0.000 1.339 245 S CA -0.716 57.459 58.200 -0.042 0.000 1.028 245 S CB 0.794 64.016 63.200 0.037 0.000 0.906 245 S HN 0.605 nan 8.310 nan 0.000 0.528 246 E N 1.003 121.140 120.200 -0.105 0.000 2.153 246 E HA -0.068 4.284 4.350 0.004 0.000 0.194 246 E C 1.828 178.350 176.600 -0.129 0.000 0.988 246 E CA 0.785 57.104 56.400 -0.135 0.000 0.811 246 E CB -0.524 29.134 29.700 -0.069 0.000 0.746 246 E HN 0.699 nan 8.360 nan 0.000 0.466 247 L N 0.510 121.694 121.223 -0.065 0.000 1.994 247 L HA -0.201 4.141 4.340 0.004 0.000 0.208 247 L C 2.529 179.251 176.870 -0.246 0.000 1.071 247 L CA 1.413 56.265 54.840 0.021 0.000 0.745 247 L CB -0.520 41.666 42.059 0.212 0.000 0.892 247 L HN 0.076 nan 8.230 nan 0.000 0.431 248 A N -0.203 122.161 122.820 -0.759 0.000 1.908 248 A HA -0.243 4.080 4.320 0.004 0.000 0.218 248 A C 2.301 179.444 177.584 -0.735 0.000 1.181 248 A CA 1.828 52.974 52.037 -1.484 0.000 0.627 248 A CB -0.408 17.893 19.000 -1.166 0.000 0.818 248 A HN 0.338 nan 8.150 nan 0.000 0.445 249 K N -0.873 119.195 120.400 -0.553 0.000 2.147 249 K HA -0.172 4.150 4.320 0.004 0.000 0.205 249 K C 1.727 178.148 176.600 -0.299 0.000 1.049 249 K CA 1.516 57.410 56.287 -0.654 0.000 0.936 249 K CB -0.198 31.742 32.500 -0.933 0.000 0.722 249 K HN 0.602 nan 8.250 nan 0.000 0.446 250 D N 0.250 120.559 120.400 -0.152 0.000 2.149 250 D HA -0.150 4.492 4.640 0.004 0.000 0.201 250 D C 1.651 177.935 176.300 -0.027 0.000 0.972 250 D CA 0.646 54.655 54.000 0.016 0.000 0.835 250 D CB -0.009 40.891 40.800 0.167 0.000 0.966 250 D HN 0.131 nan 8.370 nan 0.000 0.476 251 F N 0.562 120.312 119.950 -0.334 0.000 2.134 251 F HA -0.089 4.441 4.527 0.004 0.000 0.299 251 F C 1.869 177.520 175.800 -0.249 0.000 1.097 251 F CA 1.310 58.970 58.000 -0.567 0.000 1.264 251 F CB -0.067 38.659 39.000 -0.456 0.000 1.001 251 F HN -0.004 nan 8.300 nan 0.000 0.479 252 I N -0.060 120.451 120.570 -0.099 0.000 2.286 252 I HA -0.228 3.944 4.170 0.004 0.000 0.245 252 I C 2.608 178.700 176.117 -0.042 0.000 1.104 252 I CA 1.182 62.455 61.300 -0.045 0.000 1.397 252 I CB -0.477 37.643 38.000 0.199 0.000 1.072 252 I HN 0.055 nan 8.210 nan 0.000 0.417 253 R N 1.281 121.835 120.500 0.090 0.000 2.148 253 R HA -0.109 4.234 4.340 0.004 0.000 0.223 253 R C 1.947 178.281 176.300 0.056 0.000 1.088 253 R CA 1.100 57.312 56.100 0.187 0.000 0.985 253 R CB 0.094 30.540 30.300 0.242 0.000 0.880 253 R HN 0.263 nan 8.270 nan 0.000 0.451 254 K N -0.102 120.271 120.400 -0.045 0.000 2.418 254 K HA 0.016 4.339 4.320 0.004 0.000 0.195 254 K C 1.565 178.104 176.600 -0.102 0.000 1.035 254 K CA 0.470 56.725 56.287 -0.053 0.000 1.003 254 K CB 0.319 32.784 32.500 -0.059 0.000 0.793 254 K HN 0.223 nan 8.250 nan 0.000 0.494 255 L N 0.121 121.226 121.223 -0.196 0.000 2.425 255 L HA 0.113 4.455 4.340 0.004 0.000 0.215 255 L C 0.587 177.342 176.870 -0.191 0.000 1.065 255 L CA 0.140 54.862 54.840 -0.197 0.000 0.842 255 L CB 0.304 42.164 42.059 -0.332 0.000 1.033 255 L HN 0.039 nan 8.230 nan 0.000 0.474 256 L N 1.754 122.777 121.223 -0.335 0.000 2.422 256 L HA 0.288 4.631 4.340 0.004 0.000 0.256 256 L C -1.029 175.773 176.870 -0.112 0.000 1.202 256 L CA -0.222 54.183 54.840 -0.725 0.000 1.119 256 L CB 0.340 41.880 42.059 -0.864 0.000 1.383 256 L HN -0.121 nan 8.230 nan 0.000 0.411 257 V N 1.864 121.938 119.914 0.267 0.000 2.524 257 V HA 0.116 4.239 4.120 0.004 0.000 0.297 257 V C 0.896 177.243 176.094 0.421 0.000 1.035 257 V CA -0.768 61.728 62.300 0.327 0.000 0.867 257 V CB 2.212 34.145 31.823 0.184 0.000 1.004 257 V HN 0.549 nan 8.190 nan 0.000 0.426 258 K N 2.665 123.260 120.400 0.325 0.000 2.063 258 K HA -0.116 4.207 4.320 0.004 0.000 0.208 258 K C 0.799 177.444 176.600 0.074 0.000 1.048 258 K CA 1.394 57.768 56.287 0.145 0.000 0.928 258 K CB 0.267 32.808 32.500 0.068 0.000 0.713 258 K HN 0.685 nan 8.250 nan 0.000 0.442 259 E N 0.618 120.871 120.200 0.088 0.000 2.265 259 E HA -0.035 4.317 4.350 0.004 0.000 0.272 259 E C 0.677 177.318 176.600 0.069 0.000 1.067 259 E CA 0.054 56.488 56.400 0.056 0.000 0.900 259 E CB 1.174 30.905 29.700 0.052 0.000 1.017 259 E HN 0.327 nan 8.360 nan 0.000 0.431 260 T N 1.990 116.572 114.554 0.046 0.000 2.788 260 T HA -0.243 4.110 4.350 0.004 0.000 0.268 260 T C 1.820 176.557 174.700 0.061 0.000 1.044 260 T CA 1.219 63.354 62.100 0.059 0.000 1.139 260 T CB -0.072 68.818 68.868 0.036 0.000 0.867 260 T HN 0.460 nan 8.240 nan 0.000 0.454 261 R N 0.952 121.480 120.500 0.047 0.000 2.115 261 R HA 0.068 4.411 4.340 0.004 0.000 0.230 261 R C 2.435 178.766 176.300 0.053 0.000 1.111 261 R CA 0.866 56.992 56.100 0.044 0.000 0.976 261 R CB -0.059 30.260 30.300 0.033 0.000 0.870 261 R HN 0.178 nan 8.270 nan 0.000 0.445 262 K N 0.658 121.093 120.400 0.059 0.000 2.444 262 K HA 0.020 4.343 4.320 0.004 0.000 0.193 262 K C 0.290 176.934 176.600 0.074 0.000 1.024 262 K CA -0.094 56.231 56.287 0.063 0.000 1.077 262 K CB 0.186 32.723 32.500 0.061 0.000 0.833 262 K HN 0.095 nan 8.250 nan 0.000 0.517 263 R N 0.778 121.329 120.500 0.086 0.000 2.637 263 R HA 0.088 4.431 4.340 0.004 0.000 0.269 263 R C -0.369 175.974 176.300 0.072 0.000 1.089 263 R CA -0.583 55.573 56.100 0.093 0.000 1.177 263 R CB 0.434 30.814 30.300 0.134 0.000 1.091 263 R HN -0.126 nan 8.270 nan 0.000 0.540 264 L N 2.005 123.256 121.223 0.046 0.000 2.456 264 L HA 0.054 4.396 4.340 0.004 0.000 0.272 264 L C 0.531 177.444 176.870 0.071 0.000 1.189 264 L CA 0.825 55.690 54.840 0.042 0.000 0.846 264 L CB 1.062 43.108 42.059 -0.021 0.000 1.111 264 L HN 0.814 nan 8.230 nan 0.000 0.475 265 T N 0.202 114.808 114.554 0.086 0.000 2.816 265 T HA 0.208 4.560 4.350 0.004 0.000 0.282 265 T C 1.274 176.046 174.700 0.119 0.000 0.993 265 T CA -0.581 61.585 62.100 0.109 0.000 0.994 265 T CB 0.659 69.586 68.868 0.098 0.000 1.025 265 T HN 0.439 nan 8.240 nan 0.000 0.529 266 I N 0.997 121.656 120.570 0.148 0.000 2.286 266 I HA -0.110 4.063 4.170 0.004 0.000 0.248 266 I C 2.400 178.583 176.117 0.110 0.000 1.115 266 I CA 1.602 62.968 61.300 0.111 0.000 1.392 266 I CB -0.783 37.251 38.000 0.058 0.000 1.065 266 I HN 0.690 nan 8.210 nan 0.000 0.418 267 Q N 0.293 120.157 119.800 0.106 0.000 2.167 267 Q HA -0.172 4.170 4.340 0.004 0.000 0.202 267 Q C 2.137 178.207 176.000 0.117 0.000 0.970 267 Q CA 1.735 57.597 55.803 0.099 0.000 0.855 267 Q CB -0.260 28.528 28.738 0.084 0.000 0.911 267 Q HN 0.588 nan 8.270 nan 0.000 0.438 268 E N -0.051 120.223 120.200 0.123 0.000 2.107 268 E HA -0.073 4.279 4.350 0.004 0.000 0.191 268 E C 1.901 178.624 176.600 0.204 0.000 0.982 268 E CA 0.708 57.194 56.400 0.143 0.000 0.809 268 E CB -0.105 29.667 29.700 0.121 0.000 0.756 268 E HN 0.385 nan 8.360 nan 0.000 0.459 269 A N 1.144 124.083 122.820 0.199 0.000 1.902 269 A HA -0.159 4.163 4.320 0.004 0.000 0.217 269 A C 2.151 179.965 177.584 0.384 0.000 1.181 269 A CA 1.059 53.286 52.037 0.317 0.000 0.623 269 A CB -0.604 18.551 19.000 0.259 0.000 0.818 269 A HN 0.137 nan 8.150 nan 0.000 0.443 270 L N -1.206 120.159 121.223 0.236 0.000 2.141 270 L HA -0.127 4.215 4.340 0.004 0.000 0.209 270 L C 2.605 179.569 176.870 0.157 0.000 1.094 270 L CA 1.210 56.152 54.840 0.169 0.000 0.763 270 L CB -0.273 41.852 42.059 0.111 0.000 0.908 270 L HN 0.312 nan 8.230 nan 0.000 0.437 271 R N -1.925 118.678 120.500 0.172 0.000 2.297 271 R HA 0.019 4.362 4.340 0.004 0.000 0.197 271 R C 0.780 177.180 176.300 0.167 0.000 0.943 271 R CA -0.157 56.024 56.100 0.135 0.000 1.038 271 R CB -0.186 30.179 30.300 0.108 0.000 0.957 271 R HN 0.284 nan 8.270 nan 0.000 0.484 272 H N 2.018 121.200 119.070 0.186 0.000 2.897 272 H HA -0.001 4.558 4.556 0.004 0.000 0.347 272 H C -1.728 173.711 175.328 0.185 0.000 1.068 272 H CA -1.189 55.001 56.048 0.237 0.000 1.426 272 H CB 1.473 31.502 29.762 0.445 0.000 1.410 272 H HN -0.150 nan 8.280 nan 0.000 0.597 273 P HA -0.155 nan 4.420 nan 0.000 0.218 273 P C 1.353 178.698 177.300 0.074 0.000 1.148 273 P CA 1.072 64.107 63.100 -0.108 0.000 0.822 273 P CB -0.174 31.424 31.700 -0.168 0.000 0.784 274 W N 0.201 121.539 121.300 0.064 0.000 2.374 274 W HA -0.109 4.553 4.660 0.004 0.000 0.288 274 W C 1.610 178.095 176.519 -0.056 0.000 1.218 274 W CA 1.174 58.559 57.345 0.067 0.000 1.245 274 W CB -0.434 29.113 29.460 0.145 0.000 1.126 274 W HN -0.191 nan 8.180 nan 0.000 0.545 275 I N -0.923 119.630 120.570 -0.029 0.000 2.703 275 I HA 0.010 4.182 4.170 0.004 0.000 0.259 275 I C 0.427 176.463 176.117 -0.134 0.000 1.151 275 I CA 1.116 62.288 61.300 -0.214 0.000 1.470 275 I CB -1.313 36.647 38.000 -0.067 0.000 1.112 275 I HN -0.252 nan 8.210 nan 0.000 0.437 276 T N 3.183 117.711 114.554 -0.042 0.000 3.198 276 T HA 0.311 4.663 4.350 0.004 0.000 0.352 276 T C -2.496 172.186 174.700 -0.030 0.000 1.197 276 T CA -0.951 61.127 62.100 -0.037 0.000 1.427 276 T CB 1.558 70.426 68.868 0.000 0.000 0.983 276 T HN -0.135 nan 8.240 nan 0.000 0.560 277 P HA 0.168 nan 4.420 nan 0.000 0.269 277 P C 0.672 177.957 177.300 -0.024 0.000 1.209 277 P CA -0.281 62.801 63.100 -0.031 0.000 0.776 277 P CB 0.948 32.625 31.700 -0.038 0.000 0.876 278 V N 0.537 120.440 119.914 -0.018 0.000 2.521 278 V HA 0.016 4.139 4.120 0.004 0.000 0.239 278 V C 0.774 176.861 176.094 -0.013 0.000 1.053 278 V CA 1.483 63.774 62.300 -0.014 0.000 1.073 278 V CB -0.900 30.916 31.823 -0.012 0.000 0.746 278 V HN 0.577 nan 8.190 nan 0.000 0.476 279 D N -1.416 118.978 120.400 -0.011 0.000 2.487 279 D HA 0.165 4.807 4.640 0.004 0.000 0.262 279 D C 0.721 177.014 176.300 -0.011 0.000 1.130 279 D CA -0.699 53.296 54.000 -0.009 0.000 1.038 279 D CB 0.199 40.996 40.800 -0.006 0.000 1.142 279 D HN -0.206 nan 8.370 nan 0.000 0.575 280 N N -0.572 118.122 118.700 -0.010 0.000 2.106 280 N HA -0.174 4.569 4.740 0.004 0.000 0.188 280 N C 1.655 177.160 175.510 -0.008 0.000 1.029 280 N CA 1.644 54.687 53.050 -0.011 0.000 0.848 280 N CB -0.386 38.095 38.487 -0.010 0.000 1.007 280 N HN 0.683 nan 8.380 nan 0.000 0.423 281 Q N 1.141 120.939 119.800 -0.004 0.000 2.181 281 Q HA -0.123 4.219 4.340 0.004 0.000 0.205 281 Q C 1.706 177.709 176.000 0.006 0.000 0.980 281 Q CA 1.613 57.416 55.803 0.001 0.000 0.862 281 Q CB -0.620 28.119 28.738 0.002 0.000 0.905 281 Q HN 0.402 nan 8.270 nan 0.000 0.429 282 Q N -0.133 119.671 119.800 0.007 0.000 2.119 282 Q HA -0.023 4.319 4.340 0.004 0.000 0.201 282 Q C 2.158 178.167 176.000 0.014 0.000 0.972 282 Q CA 1.424 57.238 55.803 0.019 0.000 0.847 282 Q CB -0.278 28.469 28.738 0.014 0.000 0.903 282 Q HN 0.619 nan 8.270 nan 0.000 0.433 283 A N 0.349 123.165 122.820 -0.007 0.000 1.969 283 A HA -0.145 4.177 4.320 0.004 0.000 0.218 283 A C 1.947 179.521 177.584 -0.017 0.000 1.169 283 A CA 1.169 53.192 52.037 -0.024 0.000 0.635 283 A CB -0.316 18.663 19.000 -0.033 0.000 0.810 283 A HN 0.285 nan 8.150 nan 0.000 0.445 284 M N -1.135 118.461 119.600 -0.007 0.000 2.288 284 M HA -0.049 4.434 4.480 0.004 0.000 0.266 284 M C 1.968 178.272 176.300 0.008 0.000 1.072 284 M CA 0.796 56.093 55.300 -0.004 0.000 1.132 284 M CB -0.118 32.480 32.600 -0.004 0.000 1.386 284 M HN 0.212 nan 8.290 nan 0.000 0.432 285 V N 0.249 120.175 119.914 0.020 0.000 2.407 285 V HA -0.253 3.869 4.120 0.004 0.000 0.248 285 V C 2.325 178.453 176.094 0.057 0.000 1.055 285 V CA 1.776 64.099 62.300 0.037 0.000 1.049 285 V CB -0.685 31.167 31.823 0.048 0.000 0.662 285 V HN 0.454 nan 8.190 nan 0.000 0.455 286 R N -0.472 120.063 120.500 0.058 0.000 2.189 286 R HA -0.049 4.293 4.340 0.004 0.000 0.218 286 R C 2.436 178.745 176.300 0.016 0.000 1.074 286 R CA 0.940 57.080 56.100 0.067 0.000 0.991 286 R CB -0.074 30.225 30.300 -0.002 0.000 0.883 286 R HN 0.365 nan 8.270 nan 0.000 0.457 287 R N 0.055 120.553 120.500 -0.004 0.000 2.127 287 R HA -0.017 4.326 4.340 0.004 0.000 0.217 287 R C 1.018 177.315 176.300 -0.005 0.000 1.074 287 R CA 1.085 57.174 56.100 -0.018 0.000 0.991 287 R CB 0.284 30.569 30.300 -0.025 0.000 0.895 287 R HN 0.267 nan 8.270 nan 0.000 0.450 288 E N -0.485 119.718 120.200 0.006 0.000 2.474 288 E HA 0.083 4.435 4.350 0.004 0.000 0.194 288 E C -0.366 176.243 176.600 0.013 0.000 1.041 288 E CA -0.086 56.318 56.400 0.006 0.000 0.874 288 E CB 0.836 30.539 29.700 0.006 0.000 0.914 288 E HN 0.005 nan 8.360 nan 0.000 0.498 289 S N 0.949 116.667 115.700 0.030 0.000 2.525 289 S HA 0.324 4.796 4.470 0.004 0.000 0.278 289 S C -0.279 174.341 174.600 0.032 0.000 1.234 289 S CA -0.622 57.602 58.200 0.040 0.000 1.058 289 S CB 1.655 64.901 63.200 0.077 0.000 0.983 289 S HN -0.086 nan 8.310 nan 0.000 0.495 290 V N 3.365 123.287 119.914 0.012 0.000 2.495 290 V HA 0.379 4.501 4.120 0.004 0.000 0.298 290 V C 0.115 176.192 176.094 -0.028 0.000 1.031 290 V CA -0.997 61.297 62.300 -0.009 0.000 0.871 290 V CB 1.600 33.411 31.823 -0.019 0.000 0.988 290 V HN 0.642 nan 8.190 nan 0.000 0.432 291 V N 3.214 123.098 119.914 -0.050 0.000 2.673 291 V HA 0.010 4.132 4.120 0.004 0.000 0.303 291 V C 1.005 177.032 176.094 -0.111 0.000 1.046 291 V CA 0.056 62.293 62.300 -0.105 0.000 1.126 291 V CB 0.665 32.384 31.823 -0.173 0.000 0.934 291 V HN 0.945 nan 8.190 nan 0.000 0.487 292 N N 4.519 123.146 118.700 -0.121 0.000 2.671 292 N HA 0.135 4.877 4.740 0.004 0.000 0.274 292 N C 0.773 176.262 175.510 -0.036 0.000 1.188 292 N CA 0.195 53.202 53.050 -0.071 0.000 1.065 292 N CB 0.104 38.544 38.487 -0.079 0.000 1.415 292 N HN 0.676 nan 8.380 nan 0.000 0.511 293 L N 0.484 121.682 121.223 -0.042 0.000 2.291 293 L HA -0.020 4.323 4.340 0.004 0.000 0.214 293 L C 2.218 179.126 176.870 0.063 0.000 1.120 293 L CA 0.581 55.425 54.840 0.006 0.000 0.799 293 L CB -0.088 41.941 42.059 -0.049 0.000 0.925 293 L HN 0.484 nan 8.230 nan 0.000 0.446 294 E N 0.947 121.169 120.200 0.036 0.000 2.051 294 E HA -0.264 4.088 4.350 0.004 0.000 0.192 294 E C 1.643 178.273 176.600 0.051 0.000 0.991 294 E CA 1.606 58.031 56.400 0.041 0.000 0.799 294 E CB 0.084 29.806 29.700 0.037 0.000 0.748 294 E HN 0.433 nan 8.360 nan 0.000 0.449 295 N N -0.737 117.995 118.700 0.053 0.000 2.416 295 N HA -0.080 4.662 4.740 0.004 0.000 0.177 295 N C 1.474 176.977 175.510 -0.011 0.000 1.036 295 N CA 0.304 53.357 53.050 0.005 0.000 0.901 295 N CB -0.156 38.307 38.487 -0.040 0.000 0.976 295 N HN 0.085 nan 8.380 nan 0.000 0.444 296 F N 0.910 120.794 119.950 -0.109 0.000 2.234 296 F HA 0.173 4.703 4.527 0.004 0.000 0.296 296 F C 2.161 177.936 175.800 -0.040 0.000 1.089 296 F CA 0.960 58.890 58.000 -0.116 0.000 1.343 296 F CB -0.022 38.868 39.000 -0.184 0.000 1.040 296 F HN -0.069 nan 8.300 nan 0.000 0.498 297 R N 0.484 121.010 120.500 0.044 0.000 2.073 297 R HA -0.187 4.156 4.340 0.004 0.000 0.234 297 R C 2.349 178.635 176.300 -0.023 0.000 1.134 297 R CA 1.728 57.831 56.100 0.005 0.000 0.952 297 R CB -0.475 29.860 30.300 0.058 0.000 0.850 297 R HN 0.226 nan 8.270 nan 0.000 0.433 298 K N 0.397 120.786 120.400 -0.020 0.000 2.089 298 K HA -0.227 4.096 4.320 0.004 0.000 0.210 298 K C 2.001 178.570 176.600 -0.052 0.000 1.048 298 K CA 1.697 57.969 56.287 -0.024 0.000 0.926 298 K CB 0.176 32.667 32.500 -0.015 0.000 0.714 298 K HN 0.099 nan 8.250 nan 0.000 0.448 299 Q N -1.166 118.577 119.800 -0.095 0.000 2.250 299 Q HA -0.102 4.241 4.340 0.004 0.000 0.200 299 Q C 1.863 177.805 176.000 -0.096 0.000 0.941 299 Q CA 0.979 56.722 55.803 -0.100 0.000 0.872 299 Q CB -0.356 28.311 28.738 -0.119 0.000 0.965 299 Q HN 0.443 nan 8.270 nan 0.000 0.480 300 Y N 1.589 121.713 120.300 -0.293 0.000 2.200 300 Y HA -0.193 4.359 4.550 0.003 0.000 0.290 300 Y C 2.207 178.037 175.900 -0.117 0.000 1.137 300 Y CA 0.957 58.904 58.100 -0.254 0.000 1.163 300 Y CB -0.145 38.055 38.460 -0.434 0.000 0.988 300 Y HN -0.169 nan 8.280 nan 0.000 0.518 301 V N 0.723 120.614 119.914 -0.039 0.000 2.282 301 V HA -0.382 3.741 4.120 0.004 0.000 0.249 301 V C 2.375 178.396 176.094 -0.121 0.000 1.057 301 V CA 2.463 64.723 62.300 -0.067 0.000 1.032 301 V CB -0.571 31.250 31.823 -0.003 0.000 0.645 301 V HN 0.358 nan 8.190 nan 0.000 0.447 302 R N -0.354 120.086 120.500 -0.100 0.000 2.193 302 R HA -0.058 4.285 4.340 0.004 0.000 0.229 302 R C 1.398 177.632 176.300 -0.111 0.000 1.110 302 R CA 0.706 56.756 56.100 -0.084 0.000 0.988 302 R CB -0.190 30.076 30.300 -0.057 0.000 0.871 302 R HN 0.489 nan 8.270 nan 0.000 0.458 303 R N 0.685 121.076 120.500 -0.182 0.000 4.779 303 R HA 0.192 4.534 4.340 0.004 0.000 0.217 303 R C 0.293 176.441 176.300 -0.253 0.000 1.934 303 R CA 0.033 56.011 56.100 -0.203 0.000 1.623 303 R CB 0.177 30.336 30.300 -0.236 0.000 1.364 303 R HN 0.116 nan 8.270 nan 0.000 0.799 304 R N 0.000 120.400 120.500 -0.167 0.000 2.786 304 R HA 0.000 4.342 4.340 0.004 0.000 0.208 304 R CA 0.000 56.021 56.100 -0.131 0.000 0.921 304 R CB 0.000 30.208 30.300 -0.154 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535