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 3nc9_1_B DATA FIRST_RESID 0 DATA SEQUENCE VPRGSQILCV GLVVLDVISL VDKYPKEDSE IRCLSQRWQR GGNASNSCTV DATA SEQUENCE LSLLGAPCAF MGSMAPGHVA DFLVADFRRR GVDVSQVAWQ SKGDTPSSCC DATA SEQUENCE IINNSNGNRT IVLHDTSLPD VSATDFEKVD LTQFKWIHIE GRNASEQVKM DATA SEQUENCE LQRIDAHNTR QPPEQKIRVS VEVEKPREEL FQLFGYGDVV FVSKDVAKHL DATA SEQUENCE GFQSAEEALR GLYGRVRKGA VLVCAWAEEG ADALGPDGKL LHSDAFPPPR DATA SEQUENCE VVDTLGAGDT FNASVIFSLS QGRSVQEALR FGCQVAGKKC GLQGFDGIV 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.056 176.094 -0.063 0.000 1.182 0 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 0 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 1 P HA 0.119 nan 4.420 nan 0.000 0.265 1 P C 0.179 177.449 177.300 -0.051 0.000 1.187 1 P CA -0.129 62.951 63.100 -0.034 0.000 0.766 1 P CB 0.472 32.164 31.700 -0.013 0.000 0.820 2 R N 2.306 122.777 120.500 -0.049 0.000 2.537 2 R HA 0.142 4.482 4.340 -0.001 0.000 0.281 2 R C 0.986 177.271 176.300 -0.026 0.000 0.988 2 R CA 1.187 57.255 56.100 -0.052 0.000 1.077 2 R CB -0.677 29.606 30.300 -0.028 0.000 0.932 2 R HN 0.853 nan 8.270 nan 0.000 0.409 3 G N 2.616 111.398 108.800 -0.029 0.000 2.249 3 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.273 3 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.273 3 G C 0.448 175.381 174.900 0.055 0.000 1.036 3 G CA 0.723 45.841 45.100 0.030 0.000 0.824 3 G HN 0.776 nan 8.290 nan 0.000 0.504 4 S N -2.180 113.543 115.700 0.039 0.000 2.520 4 S HA 0.382 4.851 4.470 -0.001 0.000 0.219 4 S C 0.689 175.356 174.600 0.112 0.000 1.028 4 S CA 0.492 58.730 58.200 0.063 0.000 0.921 4 S CB 0.574 63.793 63.200 0.032 0.000 0.844 4 S HN 0.566 nan 8.310 nan 0.000 0.495 5 Q N 0.436 120.328 119.800 0.154 0.000 2.306 5 Q HA 0.612 4.951 4.340 -0.001 0.000 0.265 5 Q C -1.326 174.891 176.000 0.362 0.000 1.022 5 Q CA -0.640 55.312 55.803 0.249 0.000 0.853 5 Q CB 2.006 30.920 28.738 0.294 0.000 1.327 5 Q HN 0.423 nan 8.270 nan 0.000 0.449 6 I N 2.976 123.719 120.570 0.289 0.000 2.354 6 I HA 0.238 4.407 4.170 -0.001 0.000 0.292 6 I C -0.809 175.421 176.117 0.188 0.000 0.989 6 I CA -0.728 60.734 61.300 0.270 0.000 1.188 6 I CB 1.139 39.235 38.000 0.160 0.000 1.342 6 I HN 0.330 nan 8.210 nan 0.000 0.457 7 L N 7.765 129.038 121.223 0.083 0.000 2.309 7 L HA 0.564 4.904 4.340 -0.001 0.000 0.282 7 L C -0.905 175.964 176.870 -0.002 0.000 1.036 7 L CA 0.082 54.835 54.840 -0.144 0.000 0.806 7 L CB 1.207 42.804 42.059 -0.769 0.000 1.220 7 L HN 0.641 nan 8.230 nan 0.000 0.429 8 C N 4.379 123.686 119.300 0.011 0.000 2.369 8 C HA 0.689 5.149 4.460 -0.001 0.000 0.322 8 C C -0.296 174.644 174.990 -0.082 0.000 1.258 8 C CA -1.083 57.987 59.018 0.086 0.000 1.487 8 C CB 1.077 28.956 27.740 0.230 0.000 2.165 8 C HN 0.563 nan 8.230 nan 0.000 0.483 9 V N 3.681 123.510 119.914 -0.142 0.000 2.347 9 V HA 0.926 5.046 4.120 -0.001 0.000 0.280 9 V C 0.640 176.622 176.094 -0.186 0.000 1.021 9 V CA 0.584 62.722 62.300 -0.268 0.000 0.847 9 V CB 0.740 32.397 31.823 -0.278 0.000 0.990 9 V HN 1.262 nan 8.190 nan 0.000 0.444 10 G N 3.688 112.378 108.800 -0.184 0.000 2.435 10 G HA2 0.435 4.394 3.960 -0.001 0.000 0.228 10 G HA3 0.435 4.394 3.960 -0.001 0.000 0.228 10 G C -1.938 173.032 174.900 0.117 0.000 1.198 10 G CA -0.736 44.360 45.100 -0.007 0.000 0.948 10 G HN 0.577 nan 8.290 nan 0.000 0.487 11 L N 0.835 122.176 121.223 0.197 0.000 2.289 11 L HA 0.823 5.163 4.340 -0.001 0.000 0.285 11 L C -0.164 176.855 176.870 0.248 0.000 1.049 11 L CA -0.787 54.156 54.840 0.173 0.000 0.804 11 L CB 1.557 43.658 42.059 0.069 0.000 1.195 11 L HN 0.585 nan 8.230 nan 0.000 0.428 12 V N 6.283 126.329 119.914 0.219 0.000 2.581 12 V HA 0.819 4.939 4.120 -0.001 0.000 0.303 12 V C -1.072 174.991 176.094 -0.053 0.000 1.041 12 V CA -0.256 62.041 62.300 -0.004 0.000 0.907 12 V CB 2.060 33.808 31.823 -0.124 0.000 0.994 12 V HN 0.724 nan 8.190 nan 0.000 0.442 13 V N 6.874 126.738 119.914 -0.084 0.000 3.087 13 V HA 0.628 4.747 4.120 -0.001 0.000 0.306 13 V C -1.563 174.495 176.094 -0.060 0.000 1.187 13 V CA -0.809 61.441 62.300 -0.082 0.000 0.999 13 V CB 2.227 34.013 31.823 -0.062 0.000 1.049 13 V HN 1.019 nan 8.190 nan 0.000 0.431 14 L N 4.441 125.620 121.223 -0.073 0.000 2.265 14 L HA 0.670 5.010 4.340 -0.001 0.000 0.289 14 L C -0.699 176.079 176.870 -0.155 0.000 1.033 14 L CA 0.370 55.145 54.840 -0.109 0.000 0.814 14 L CB 1.119 43.055 42.059 -0.205 0.000 1.203 14 L HN 0.641 nan 8.230 nan 0.000 0.423 15 D N 4.857 125.187 120.400 -0.116 0.000 2.280 15 D HA 0.291 4.931 4.640 -0.001 0.000 0.236 15 D C -0.679 175.517 176.300 -0.174 0.000 1.082 15 D CA -0.046 53.889 54.000 -0.108 0.000 0.834 15 D CB 2.191 42.971 40.800 -0.034 0.000 1.100 15 D HN 0.308 nan 8.370 nan 0.000 0.486 16 V N 4.291 124.065 119.914 -0.234 0.000 2.333 16 V HA 0.346 4.466 4.120 -0.001 0.000 0.274 16 V C 0.469 176.519 176.094 -0.074 0.000 1.028 16 V CA -0.563 61.589 62.300 -0.248 0.000 0.851 16 V CB 0.825 32.407 31.823 -0.402 0.000 1.000 16 V HN 0.365 nan 8.190 nan 0.000 0.456 17 I N 4.697 125.272 120.570 0.008 0.000 2.382 17 I HA 0.434 4.604 4.170 -0.001 0.000 0.286 17 I C 0.021 176.165 176.117 0.045 0.000 1.002 17 I CA 0.055 61.368 61.300 0.022 0.000 1.135 17 I CB 1.758 39.773 38.000 0.025 0.000 1.288 17 I HN 0.599 nan 8.210 nan 0.000 0.448 18 S N 6.864 122.585 115.700 0.034 0.000 2.482 18 S HA 0.633 5.103 4.470 -0.001 0.000 0.303 18 S C -0.665 173.954 174.600 0.032 0.000 1.091 18 S CA -0.731 57.492 58.200 0.038 0.000 1.057 18 S CB 2.343 65.564 63.200 0.034 0.000 1.031 18 S HN 0.437 nan 8.310 nan 0.000 0.485 19 L N 4.115 125.355 121.223 0.029 0.000 2.262 19 L HA 0.622 4.962 4.340 -0.001 0.000 0.288 19 L C -0.540 176.345 176.870 0.025 0.000 1.035 19 L CA -0.434 54.421 54.840 0.025 0.000 0.820 19 L CB 0.863 42.934 42.059 0.019 0.000 1.204 19 L HN 0.667 nan 8.230 nan 0.000 0.424 20 V N 1.220 121.153 119.914 0.032 0.000 2.769 20 V HA 0.593 4.712 4.120 -0.001 0.000 0.312 20 V C 0.419 176.532 176.094 0.031 0.000 1.058 20 V CA -0.617 61.701 62.300 0.030 0.000 0.952 20 V CB 1.637 33.482 31.823 0.036 0.000 1.019 20 V HN 0.650 nan 8.190 nan 0.000 0.445 21 D N 1.832 122.246 120.400 0.024 0.000 2.077 21 D HA -0.006 4.633 4.640 -0.001 0.000 0.196 21 D C 0.668 176.989 176.300 0.035 0.000 0.986 21 D CA 2.061 56.075 54.000 0.023 0.000 0.829 21 D CB 0.100 40.909 40.800 0.015 0.000 0.983 21 D HN 0.869 nan 8.370 nan 0.000 0.453 22 K N -0.764 119.661 120.400 0.041 0.000 2.427 22 K HA 0.226 4.545 4.320 -0.001 0.000 0.252 22 K C -0.814 175.843 176.600 0.095 0.000 0.931 22 K CA -1.004 55.323 56.287 0.066 0.000 0.793 22 K CB 1.557 34.085 32.500 0.047 0.000 1.211 22 K HN -0.204 nan 8.250 nan 0.000 0.426 23 Y N 3.235 123.533 120.300 -0.004 0.000 3.059 23 Y HA -0.048 4.502 4.550 -0.000 0.000 0.343 23 Y C -2.140 173.757 175.900 -0.005 0.000 1.273 23 Y CA -0.414 57.683 58.100 -0.005 0.000 1.572 23 Y CB 0.226 38.683 38.460 -0.006 0.000 1.228 23 Y HN 0.552 nan 8.280 nan 0.000 0.610 24 P HA 0.195 nan 4.420 nan 0.000 0.280 24 P C -1.234 175.805 177.300 -0.436 0.000 1.244 24 P CA -0.428 62.433 63.100 -0.399 0.000 0.784 24 P CB 0.614 32.104 31.700 -0.350 0.000 0.913 25 K N 2.074 122.358 120.400 -0.194 0.000 2.412 25 K HA 0.020 4.339 4.320 -0.001 0.000 0.281 25 K C 0.530 177.053 176.600 -0.128 0.000 1.027 25 K CA -0.115 56.102 56.287 -0.116 0.000 0.989 25 K CB 0.326 32.794 32.500 -0.052 0.000 0.935 25 K HN 0.514 nan 8.250 nan 0.000 0.475 26 E N 2.608 122.749 120.200 -0.098 0.000 2.760 26 E HA -0.272 4.077 4.350 -0.001 0.000 0.268 26 E C -0.195 176.369 176.600 -0.060 0.000 0.935 26 E CA 0.777 57.132 56.400 -0.074 0.000 0.960 26 E CB 0.166 29.848 29.700 -0.030 0.000 0.931 26 E HN 0.704 nan 8.360 nan 0.000 0.483 27 D N 1.406 121.771 120.400 -0.059 0.000 2.876 27 D HA -0.198 4.442 4.640 -0.001 0.000 0.196 27 D C -0.289 175.984 176.300 -0.044 0.000 1.014 27 D CA 1.345 55.319 54.000 -0.043 0.000 1.012 27 D CB -1.292 39.490 40.800 -0.029 0.000 1.080 27 D HN 0.495 nan 8.370 nan 0.000 0.438 28 S N -0.359 115.306 115.700 -0.059 0.000 2.652 28 S HA 0.534 5.003 4.470 -0.001 0.000 0.267 28 S C 0.239 174.809 174.600 -0.049 0.000 1.201 28 S CA -0.099 58.070 58.200 -0.053 0.000 0.996 28 S CB 1.939 65.101 63.200 -0.063 0.000 1.054 28 S HN 0.426 nan 8.310 nan 0.000 0.561 29 E N -0.415 119.760 120.200 -0.041 0.000 2.256 29 E HA 0.664 5.014 4.350 -0.001 0.000 0.268 29 E C -0.779 175.801 176.600 -0.033 0.000 0.877 29 E CA -0.975 55.404 56.400 -0.035 0.000 0.757 29 E CB 1.353 31.039 29.700 -0.024 0.000 1.183 29 E HN 0.831 nan 8.360 nan 0.000 0.418 30 I N -0.538 120.013 120.570 -0.033 0.000 3.095 30 I HA 0.638 4.807 4.170 -0.001 0.000 0.310 30 I C -1.028 175.079 176.117 -0.017 0.000 1.196 30 I CA -1.406 59.878 61.300 -0.027 0.000 0.985 30 I CB 2.269 40.248 38.000 -0.035 0.000 1.250 30 I HN 0.381 nan 8.210 nan 0.000 0.446 31 R N 1.981 122.474 120.500 -0.011 0.000 2.346 31 R HA 0.554 4.894 4.340 -0.001 0.000 0.311 31 R C -0.364 175.935 176.300 -0.002 0.000 0.983 31 R CA -0.581 55.516 56.100 -0.005 0.000 0.880 31 R CB 1.333 31.631 30.300 -0.004 0.000 1.100 31 R HN 0.904 nan 8.270 nan 0.000 0.453 32 C N 1.598 120.901 119.300 0.004 0.000 2.563 32 C HA 0.279 4.739 4.460 -0.001 0.000 0.358 32 C C 2.000 176.996 174.990 0.009 0.000 1.336 32 C CA -0.893 58.130 59.018 0.010 0.000 2.454 32 C CB -0.218 27.533 27.740 0.018 0.000 2.448 32 C HN 0.854 nan 8.230 nan 0.000 0.670 33 L N 1.311 122.540 121.223 0.011 0.000 2.095 33 L HA 0.098 4.437 4.340 -0.001 0.000 0.204 33 L C 1.405 178.281 176.870 0.010 0.000 1.080 33 L CA 1.627 56.473 54.840 0.009 0.000 0.759 33 L CB -0.696 41.368 42.059 0.009 0.000 0.914 33 L HN 1.010 nan 8.230 nan 0.000 0.439 34 S N -1.659 114.050 115.700 0.016 0.000 2.596 34 S HA 0.508 4.978 4.470 -0.001 0.000 0.270 34 S C -1.011 173.609 174.600 0.034 0.000 1.155 34 S CA -0.789 57.422 58.200 0.019 0.000 0.827 34 S CB 2.778 65.987 63.200 0.015 0.000 1.130 34 S HN 0.147 nan 8.310 nan 0.000 0.467 35 Q N 0.459 120.286 119.800 0.045 0.000 2.268 35 Q HA 0.484 4.824 4.340 -0.001 0.000 0.266 35 Q C -1.708 174.362 176.000 0.117 0.000 1.006 35 Q CA -0.422 55.433 55.803 0.085 0.000 0.824 35 Q CB 1.824 30.625 28.738 0.105 0.000 1.306 35 Q HN 0.785 nan 8.270 nan 0.000 0.424 36 R N 2.370 122.964 120.500 0.156 0.000 2.562 36 R HA 0.437 4.777 4.340 -0.001 0.000 0.298 36 R C -1.401 175.108 176.300 0.347 0.000 0.961 36 R CA -0.556 55.657 56.100 0.188 0.000 0.881 36 R CB 1.327 31.697 30.300 0.116 0.000 1.159 36 R HN 0.464 nan 8.270 nan 0.000 0.450 37 W N 2.358 123.635 121.300 -0.038 0.000 2.361 37 W HA 0.375 5.034 4.660 -0.002 0.000 0.309 37 W C -0.090 176.459 176.519 0.051 0.000 1.122 37 W CA -0.400 56.873 57.345 -0.120 0.000 1.208 37 W CB 1.062 30.295 29.460 -0.378 0.000 1.246 37 W HN 0.307 nan 8.180 nan 0.000 0.490 38 Q N 2.076 122.006 119.800 0.217 0.000 2.271 38 Q HA 0.289 4.628 4.340 -0.001 0.000 0.268 38 Q C -0.328 175.784 176.000 0.186 0.000 1.021 38 Q CA -1.232 54.710 55.803 0.231 0.000 0.802 38 Q CB 3.120 31.933 28.738 0.124 0.000 1.282 38 Q HN 0.409 nan 8.270 nan 0.000 0.431 39 R N 1.035 121.652 120.500 0.195 0.000 2.522 39 R HA 0.386 4.726 4.340 -0.001 0.000 0.284 39 R C -0.256 176.019 176.300 -0.040 0.000 1.032 39 R CA 0.565 56.670 56.100 0.010 0.000 1.049 39 R CB 0.282 30.445 30.300 -0.228 0.000 0.956 39 R HN 0.765 nan 8.270 nan 0.000 0.422 40 G N 0.999 109.758 108.800 -0.067 0.000 3.176 40 G HA2 0.651 4.610 3.960 -0.001 0.000 0.272 40 G HA3 0.651 4.610 3.960 -0.001 0.000 0.272 40 G C -0.663 174.202 174.900 -0.057 0.000 1.349 40 G CA -0.553 44.529 45.100 -0.031 0.000 0.953 40 G HN 0.937 nan 8.290 nan 0.000 0.559 41 G N -0.832 107.967 108.800 -0.001 0.000 2.907 41 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.686 41 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.686 41 G C 0.364 175.291 174.900 0.044 0.000 1.115 41 G CA 0.245 45.361 45.100 0.026 0.000 0.760 41 G HN 0.674 nan 8.290 nan 0.000 0.620 42 N N 0.767 119.510 118.700 0.072 0.000 2.025 42 N HA -0.159 4.580 4.740 -0.001 0.000 0.194 42 N C 2.858 178.432 175.510 0.106 0.000 1.044 42 N CA 2.527 55.625 53.050 0.080 0.000 0.851 42 N CB -0.560 37.979 38.487 0.087 0.000 1.036 42 N HN 1.197 nan 8.380 nan 0.000 0.422 43 A N 0.330 123.257 122.820 0.179 0.000 1.940 43 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 43 A C 2.490 180.235 177.584 0.269 0.000 1.176 43 A CA 2.167 54.363 52.037 0.266 0.000 0.631 43 A CB -0.886 18.312 19.000 0.330 0.000 0.814 43 A HN 0.389 nan 8.150 nan 0.000 0.446 44 S N 0.172 115.983 115.700 0.186 0.000 2.345 44 S HA -0.196 4.273 4.470 -0.001 0.000 0.220 44 S C 1.975 176.504 174.600 -0.120 0.000 1.031 44 S CA 1.526 59.706 58.200 -0.033 0.000 0.996 44 S CB -0.610 62.413 63.200 -0.295 0.000 0.882 44 S HN 0.624 nan 8.310 nan 0.000 0.445 45 N N 1.635 120.263 118.700 -0.120 0.000 2.061 45 N HA -0.063 4.676 4.740 -0.001 0.000 0.193 45 N C 1.991 177.325 175.510 -0.294 0.000 1.030 45 N CA 1.696 54.610 53.050 -0.226 0.000 0.856 45 N CB -1.003 37.473 38.487 -0.017 0.000 1.023 45 N HN 0.439 nan 8.380 nan 0.000 0.424 46 S N 0.326 115.949 115.700 -0.129 0.000 2.399 46 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 46 S C 2.327 176.846 174.600 -0.136 0.000 1.022 46 S CA 0.637 58.750 58.200 -0.145 0.000 0.983 46 S CB -0.381 62.752 63.200 -0.113 0.000 0.803 46 S HN 0.430 nan 8.310 nan 0.000 0.480 47 C N 1.557 120.832 119.300 -0.042 0.000 2.413 47 C HA -0.102 4.358 4.460 -0.001 0.000 0.277 47 C C 2.993 177.928 174.990 -0.092 0.000 1.228 47 C CA 1.337 60.360 59.018 0.008 0.000 1.731 47 C CB -1.669 26.176 27.740 0.176 0.000 2.042 47 C HN 0.610 nan 8.230 nan 0.000 0.468 48 T N 0.824 115.257 114.554 -0.202 0.000 2.665 48 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 48 T C 1.745 176.240 174.700 -0.342 0.000 1.035 48 T CA 1.962 63.873 62.100 -0.315 0.000 1.151 48 T CB -0.427 68.091 68.868 -0.584 0.000 0.862 48 T HN 0.385 nan 8.240 nan 0.000 0.438 49 V N 1.377 121.039 119.914 -0.420 0.000 2.343 49 V HA -0.116 4.003 4.120 -0.001 0.000 0.247 49 V C 2.513 178.456 176.094 -0.252 0.000 1.051 49 V CA 1.415 63.527 62.300 -0.314 0.000 1.036 49 V CB -0.775 30.884 31.823 -0.273 0.000 0.654 49 V HN 0.424 nan 8.190 nan 0.000 0.451 50 L N -0.254 120.838 121.223 -0.219 0.000 2.043 50 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 50 L C 2.673 179.418 176.870 -0.208 0.000 1.075 50 L CA 1.832 56.546 54.840 -0.211 0.000 0.752 50 L CB -0.676 41.324 42.059 -0.099 0.000 0.891 50 L HN 0.278 nan 8.230 nan 0.000 0.432 51 S N -0.188 115.428 115.700 -0.139 0.000 2.356 51 S HA -0.106 4.364 4.470 -0.001 0.000 0.223 51 S C 1.940 176.465 174.600 -0.125 0.000 1.032 51 S CA 1.180 59.320 58.200 -0.100 0.000 1.005 51 S CB -0.256 62.908 63.200 -0.060 0.000 0.867 51 S HN 0.270 nan 8.310 nan 0.000 0.449 52 L N 1.063 122.200 121.223 -0.143 0.000 2.131 52 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 52 L C 1.995 178.769 176.870 -0.160 0.000 1.092 52 L CA 0.854 55.622 54.840 -0.120 0.000 0.759 52 L CB -0.499 41.504 42.059 -0.094 0.000 0.903 52 L HN 0.284 nan 8.230 nan 0.000 0.435 53 L N -0.483 120.573 121.223 -0.278 0.000 2.376 53 L HA 0.001 4.341 4.340 -0.001 0.000 0.219 53 L C 1.524 178.133 176.870 -0.434 0.000 1.133 53 L CA 0.837 55.409 54.840 -0.447 0.000 0.816 53 L CB -0.480 41.044 42.059 -0.892 0.000 0.933 53 L HN 0.540 nan 8.230 nan 0.000 0.449 54 G N -0.561 108.078 108.800 -0.269 0.000 2.148 54 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.203 54 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.203 54 G C 0.234 175.135 174.900 0.001 0.000 0.993 54 G CA -0.165 44.877 45.100 -0.098 0.000 0.661 54 G HN 0.456 nan 8.290 nan 0.000 0.518 55 A N 0.585 123.380 122.820 -0.043 0.000 2.354 55 A HA 0.766 5.086 4.320 -0.001 0.000 0.269 55 A C -1.894 175.731 177.584 0.069 0.000 1.109 55 A CA -1.173 50.942 52.037 0.130 0.000 0.800 55 A CB 0.515 19.631 19.000 0.193 0.000 1.045 55 A HN 0.121 nan 8.150 nan 0.000 0.489 56 P HA 0.402 nan 4.420 nan 0.000 0.276 56 P C -0.485 176.879 177.300 0.106 0.000 1.230 56 P CA -0.116 63.033 63.100 0.082 0.000 0.776 56 P CB 0.434 32.184 31.700 0.082 0.000 0.888 57 C N 1.266 120.624 119.300 0.096 0.000 3.285 57 C HA 0.937 5.396 4.460 -0.001 0.000 0.325 57 C C -1.243 173.815 174.990 0.114 0.000 1.304 57 C CA -0.818 58.269 59.018 0.116 0.000 1.319 57 C CB 1.209 28.995 27.740 0.078 0.000 1.640 57 C HN 0.682 nan 8.230 nan 0.000 0.477 58 A N 1.370 124.265 122.820 0.126 0.000 2.475 58 A HA 0.866 5.186 4.320 -0.001 0.000 0.301 58 A C -1.435 176.193 177.584 0.074 0.000 1.059 58 A CA -0.342 51.756 52.037 0.100 0.000 0.710 58 A CB 1.364 20.475 19.000 0.185 0.000 1.288 58 A HN 1.820 nan 8.150 nan 0.000 0.408 59 F N 2.058 121.899 119.950 -0.181 0.000 2.443 59 F HA 0.732 5.258 4.527 -0.001 0.000 0.335 59 F C -0.246 175.426 175.800 -0.215 0.000 1.104 59 F CA -0.906 56.963 58.000 -0.218 0.000 1.013 59 F CB 1.646 40.378 39.000 -0.447 0.000 1.136 59 F HN 0.554 nan 8.300 nan 0.000 0.470 60 M N 6.773 125.798 119.600 -0.958 0.000 2.046 60 M HA 0.628 5.107 4.480 -0.001 0.000 0.309 60 M C -1.018 174.556 176.300 -1.209 0.000 0.935 60 M CA -0.086 54.688 55.300 -0.876 0.000 0.915 60 M CB 0.743 33.096 32.600 -0.412 0.000 1.474 60 M HN 0.845 nan 8.290 nan 0.000 0.415 61 G N 1.682 109.765 108.800 -1.195 0.000 2.721 61 G HA2 0.564 4.523 3.960 -0.001 0.000 0.296 61 G HA3 0.564 4.523 3.960 -0.001 0.000 0.296 61 G C -1.696 173.048 174.900 -0.261 0.000 1.383 61 G CA -0.591 44.174 45.100 -0.559 0.000 0.788 61 G HN 0.546 nan 8.290 nan 0.000 0.500 62 S N 0.043 115.661 115.700 -0.136 0.000 2.565 62 S HA 0.710 5.180 4.470 -0.001 0.000 0.274 62 S C 0.017 174.533 174.600 -0.140 0.000 1.309 62 S CA -0.068 58.048 58.200 -0.140 0.000 1.043 62 S CB 0.701 63.852 63.200 -0.082 0.000 0.939 62 S HN 0.433 nan 8.310 nan 0.000 0.504 63 M N 1.657 121.113 119.600 -0.240 0.000 2.622 63 M HA 0.608 5.087 4.480 -0.001 0.000 0.276 63 M C -1.201 175.135 176.300 0.060 0.000 1.265 63 M CA -0.790 54.403 55.300 -0.179 0.000 0.850 63 M CB 2.308 34.629 32.600 -0.465 0.000 1.720 63 M HN 0.638 nan 8.290 nan 0.000 0.465 64 A N 1.650 124.592 122.820 0.203 0.000 2.355 64 A HA 0.883 5.203 4.320 -0.001 0.000 0.317 64 A C -2.753 175.055 177.584 0.374 0.000 1.094 64 A CA -1.646 50.567 52.037 0.293 0.000 0.764 64 A CB 0.727 19.823 19.000 0.159 0.000 1.230 64 A HN 0.395 nan 8.150 nan 0.000 0.448 65 P HA 0.351 nan 4.420 nan 0.000 0.263 65 P C 0.557 177.926 177.300 0.115 0.000 1.175 65 P CA 1.538 64.720 63.100 0.137 0.000 0.761 65 P CB 0.574 32.278 31.700 0.007 0.000 0.794 66 G N 1.578 110.421 108.800 0.072 0.000 2.356 66 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.300 66 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.300 66 G C -0.141 174.784 174.900 0.041 0.000 1.331 66 G CA -0.592 44.549 45.100 0.069 0.000 0.905 66 G HN 0.453 nan 8.290 nan 0.000 0.587 67 H N -1.016 118.128 119.070 0.125 0.000 2.462 67 H HA 0.130 4.686 4.556 -0.001 0.000 0.292 67 H C 2.628 178.076 175.328 0.202 0.000 1.049 67 H CA 1.712 57.853 56.048 0.156 0.000 1.334 67 H CB 0.236 30.083 29.762 0.141 0.000 1.404 67 H HN 0.246 nan 8.280 nan 0.000 0.544 68 V N 0.565 120.630 119.914 0.252 0.000 2.244 68 V HA -0.261 3.858 4.120 -0.001 0.000 0.244 68 V C 2.608 178.856 176.094 0.258 0.000 1.042 68 V CA 1.705 64.123 62.300 0.196 0.000 1.006 68 V CB -1.057 30.813 31.823 0.079 0.000 0.641 68 V HN 0.571 nan 8.190 nan 0.000 0.446 69 A N 0.052 123.016 122.820 0.240 0.000 1.917 69 A HA -0.322 3.997 4.320 -0.001 0.000 0.219 69 A C 1.973 179.745 177.584 0.313 0.000 1.182 69 A CA 2.343 54.558 52.037 0.296 0.000 0.633 69 A CB -0.798 18.466 19.000 0.440 0.000 0.819 69 A HN 0.574 nan 8.150 nan 0.000 0.448 70 D N -1.184 119.371 120.400 0.258 0.000 2.104 70 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 70 D C 1.653 178.092 176.300 0.231 0.000 0.994 70 D CA 1.586 55.708 54.000 0.203 0.000 0.830 70 D CB -0.521 40.343 40.800 0.106 0.000 0.959 70 D HN 0.556 nan 8.370 nan 0.000 0.452 71 F N 1.199 121.246 119.950 0.161 0.000 2.134 71 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 71 F C 2.126 177.994 175.800 0.115 0.000 1.097 71 F CA 1.057 59.153 58.000 0.161 0.000 1.264 71 F CB -0.177 38.967 39.000 0.240 0.000 1.001 71 F HN -0.117 nan 8.300 nan 0.000 0.479 72 L N -0.426 120.981 121.223 0.306 0.000 2.046 72 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 72 L C 2.414 179.340 176.870 0.093 0.000 1.077 72 L CA 1.036 55.942 54.840 0.110 0.000 0.747 72 L CB -0.902 41.257 42.059 0.166 0.000 0.896 72 L HN 0.063 nan 8.230 nan 0.000 0.432 73 V N 0.123 120.169 119.914 0.221 0.000 2.343 73 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 73 V C 2.746 178.926 176.094 0.143 0.000 1.051 73 V CA 1.833 64.296 62.300 0.272 0.000 1.036 73 V CB -0.781 31.209 31.823 0.279 0.000 0.654 73 V HN 0.477 nan 8.190 nan 0.000 0.451 74 A N -0.594 122.241 122.820 0.025 0.000 1.933 74 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 74 A C 2.203 179.699 177.584 -0.146 0.000 1.175 74 A CA 1.881 53.886 52.037 -0.054 0.000 0.628 74 A CB -0.605 18.346 19.000 -0.082 0.000 0.814 74 A HN 0.580 nan 8.150 nan 0.000 0.444 75 D N -1.060 119.148 120.400 -0.319 0.000 2.117 75 D HA -0.141 4.498 4.640 -0.001 0.000 0.198 75 D C 1.763 177.946 176.300 -0.194 0.000 0.982 75 D CA 1.078 54.869 54.000 -0.349 0.000 0.828 75 D CB -0.186 40.285 40.800 -0.547 0.000 0.967 75 D HN 0.468 nan 8.370 nan 0.000 0.464 76 F N 1.063 120.916 119.950 -0.163 0.000 2.087 76 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 76 F C 2.899 178.648 175.800 -0.084 0.000 1.100 76 F CA 1.342 59.264 58.000 -0.130 0.000 1.226 76 F CB -0.017 38.913 39.000 -0.116 0.000 0.983 76 F HN -0.127 nan 8.300 nan 0.000 0.479 77 R N -0.438 120.147 120.500 0.141 0.000 2.115 77 R HA -0.108 4.231 4.340 -0.001 0.000 0.226 77 R C 2.234 178.549 176.300 0.026 0.000 1.100 77 R CA 0.866 57.010 56.100 0.073 0.000 0.980 77 R CB -0.321 30.012 30.300 0.056 0.000 0.875 77 R HN 0.208 nan 8.270 nan 0.000 0.445 78 R N 0.695 121.189 120.500 -0.009 0.000 2.159 78 R HA -0.084 4.256 4.340 -0.001 0.000 0.237 78 R C 0.958 177.245 176.300 -0.021 0.000 1.131 78 R CA 1.230 57.313 56.100 -0.029 0.000 0.982 78 R CB 0.201 30.463 30.300 -0.065 0.000 0.868 78 R HN -0.027 nan 8.270 nan 0.000 0.453 79 R N -0.511 119.979 120.500 -0.017 0.000 2.388 79 R HA 0.150 4.489 4.340 -0.001 0.000 0.247 79 R C 0.674 176.975 176.300 0.002 0.000 0.931 79 R CA 0.542 56.630 56.100 -0.021 0.000 1.082 79 R CB 0.363 30.629 30.300 -0.056 0.000 1.135 79 R HN 0.482 nan 8.270 nan 0.000 0.525 80 G N 0.833 109.645 108.800 0.020 0.000 2.179 80 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 80 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 80 G C 0.130 175.056 174.900 0.043 0.000 1.010 80 G CA 0.386 45.501 45.100 0.025 0.000 0.736 80 G HN 0.170 nan 8.290 nan 0.000 0.513 81 V N 1.191 121.153 119.914 0.079 0.000 2.461 81 V HA 0.363 4.483 4.120 -0.001 0.000 0.275 81 V C 0.602 176.714 176.094 0.031 0.000 1.047 81 V CA -0.576 61.776 62.300 0.086 0.000 0.955 81 V CB 1.710 33.663 31.823 0.217 0.000 0.988 81 V HN 0.420 nan 8.190 nan 0.000 0.471 82 D N 4.275 124.689 120.400 0.024 0.000 2.371 82 D HA 0.079 4.719 4.640 -0.001 0.000 0.256 82 D C 0.649 176.926 176.300 -0.039 0.000 1.193 82 D CA -0.076 53.934 54.000 0.017 0.000 0.881 82 D CB 1.766 42.600 40.800 0.056 0.000 1.143 82 D HN 0.416 nan 8.370 nan 0.000 0.473 83 V N 1.556 121.442 119.914 -0.046 0.000 3.319 83 V HA 0.094 4.214 4.120 -0.001 0.000 0.317 83 V C 1.621 177.725 176.094 0.015 0.000 1.411 83 V CA 0.521 62.766 62.300 -0.092 0.000 1.112 83 V CB -0.519 31.228 31.823 -0.127 0.000 1.031 83 V HN 0.509 nan 8.190 nan 0.000 0.448 84 S N 0.283 116.012 115.700 0.048 0.000 2.500 84 S HA -0.133 4.336 4.470 -0.001 0.000 0.239 84 S C 1.542 176.184 174.600 0.070 0.000 0.989 84 S CA 1.126 59.375 58.200 0.082 0.000 0.951 84 S CB -0.452 62.788 63.200 0.065 0.000 0.759 84 S HN 0.668 nan 8.310 nan 0.000 0.523 85 Q N 0.873 120.684 119.800 0.019 0.000 2.280 85 Q HA 0.358 4.698 4.340 -0.001 0.000 0.201 85 Q C 0.166 176.094 176.000 -0.120 0.000 0.890 85 Q CA -0.117 55.671 55.803 -0.024 0.000 0.947 85 Q CB 0.083 28.804 28.738 -0.029 0.000 1.081 85 Q HN 0.437 nan 8.270 nan 0.000 0.502 86 V N 1.997 121.818 119.914 -0.155 0.000 2.814 86 V HA -0.016 4.103 4.120 -0.001 0.000 0.307 86 V C 0.565 176.440 176.094 -0.364 0.000 1.089 86 V CA 0.287 62.367 62.300 -0.366 0.000 1.212 86 V CB 0.693 32.141 31.823 -0.626 0.000 0.912 86 V HN 0.270 nan 8.190 nan 0.000 0.497 87 A N 6.306 128.909 122.820 -0.361 0.000 2.774 87 A HA 0.396 4.716 4.320 -0.001 0.000 0.326 87 A C -0.460 177.006 177.584 -0.196 0.000 1.478 87 A CA -0.579 51.342 52.037 -0.194 0.000 1.099 87 A CB -0.380 18.540 19.000 -0.133 0.000 1.148 87 A HN 0.810 nan 8.150 nan 0.000 0.519 88 W N 1.509 122.815 121.300 0.011 0.000 2.210 88 W HA 0.326 4.985 4.660 -0.001 0.000 0.330 88 W C 0.526 177.052 176.519 0.013 0.000 1.334 88 W CA 0.200 57.556 57.345 0.018 0.000 1.227 88 W CB 0.660 30.130 29.460 0.016 0.000 1.178 88 W HN 0.477 nan 8.180 nan 0.000 0.560 89 Q N 1.222 121.174 119.800 0.253 0.000 2.365 89 Q HA 0.203 4.543 4.340 -0.001 0.000 0.269 89 Q C 0.662 176.744 176.000 0.137 0.000 1.061 89 Q CA -0.367 55.520 55.803 0.140 0.000 0.816 89 Q CB 1.940 30.728 28.738 0.084 0.000 1.325 89 Q HN 0.624 nan 8.270 nan 0.000 0.446 90 S N 0.423 116.178 115.700 0.092 0.000 2.524 90 S HA 0.138 4.608 4.470 -0.001 0.000 0.216 90 S C 0.482 175.117 174.600 0.059 0.000 0.987 90 S CA 0.266 58.509 58.200 0.072 0.000 0.909 90 S CB 0.504 63.735 63.200 0.052 0.000 0.781 90 S HN 0.390 nan 8.310 nan 0.000 0.521 91 K N 0.551 120.984 120.400 0.055 0.000 2.378 91 K HA 0.589 4.908 4.320 -0.001 0.000 0.252 91 K C -0.278 176.350 176.600 0.046 0.000 0.931 91 K CA 0.167 56.481 56.287 0.045 0.000 0.794 91 K CB 1.589 34.109 32.500 0.033 0.000 1.181 91 K HN 0.356 nan 8.250 nan 0.000 0.425 92 G N 2.286 111.112 108.800 0.044 0.000 2.570 92 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.686 92 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.686 92 G C -1.681 173.247 174.900 0.047 0.000 1.257 92 G CA -1.019 44.105 45.100 0.040 0.000 0.846 92 G HN 0.555 nan 8.290 nan 0.000 0.627 93 D N 0.732 121.156 120.400 0.040 0.000 2.210 93 D HA 0.524 5.164 4.640 -0.001 0.000 0.249 93 D C 0.830 177.147 176.300 0.028 0.000 1.078 93 D CA 0.189 54.213 54.000 0.040 0.000 0.875 93 D CB 1.282 42.101 40.800 0.032 0.000 1.175 93 D HN 0.419 nan 8.370 nan 0.000 0.440 94 T N 3.440 118.017 114.554 0.038 0.000 2.902 94 T HA 0.181 4.531 4.350 -0.001 0.000 0.301 94 T C -2.159 172.526 174.700 -0.025 0.000 1.012 94 T CA -0.821 61.289 62.100 0.017 0.000 1.151 94 T CB 0.419 69.324 68.868 0.061 0.000 0.946 94 T HN 0.111 nan 8.240 nan 0.000 0.542 95 P HA 0.224 nan 4.420 nan 0.000 0.264 95 P C -0.737 176.515 177.300 -0.080 0.000 1.193 95 P CA -0.079 62.925 63.100 -0.159 0.000 0.763 95 P CB 0.545 31.962 31.700 -0.472 0.000 0.810 96 S N 1.930 117.622 115.700 -0.013 0.000 2.548 96 S HA 0.662 5.131 4.470 -0.001 0.000 0.276 96 S C -1.093 173.498 174.600 -0.015 0.000 1.129 96 S CA -0.420 57.742 58.200 -0.064 0.000 0.931 96 S CB 0.751 63.876 63.200 -0.125 0.000 1.068 96 S HN 0.249 nan 8.310 nan 0.000 0.480 97 S N 2.032 117.698 115.700 -0.056 0.000 2.548 97 S HA 0.591 5.061 4.470 -0.001 0.000 0.286 97 S C -1.070 173.479 174.600 -0.085 0.000 1.098 97 S CA -0.615 57.563 58.200 -0.035 0.000 0.930 97 S CB 1.482 64.687 63.200 0.009 0.000 1.070 97 S HN 0.891 nan 8.310 nan 0.000 0.480 98 C N 3.137 122.399 119.300 -0.065 0.000 2.281 98 C HA 0.793 5.252 4.460 -0.001 0.000 0.325 98 C C 0.199 175.171 174.990 -0.030 0.000 1.282 98 C CA -0.554 58.426 59.018 -0.063 0.000 1.640 98 C CB -1.338 26.369 27.740 -0.055 0.000 2.288 98 C HN 0.979 nan 8.230 nan 0.000 0.507 99 C N 7.650 126.936 119.300 -0.024 0.000 2.455 99 C HA 0.759 5.218 4.460 -0.001 0.000 0.320 99 C C -0.609 174.391 174.990 0.017 0.000 1.226 99 C CA -0.569 58.449 59.018 -0.001 0.000 1.569 99 C CB -0.012 27.725 27.740 -0.006 0.000 2.200 99 C HN 0.883 nan 8.230 nan 0.000 0.491 100 I N 6.776 127.372 120.570 0.043 0.000 2.411 100 I HA 0.396 4.565 4.170 -0.001 0.000 0.284 100 I C -0.409 175.748 176.117 0.066 0.000 1.012 100 I CA -0.229 61.111 61.300 0.066 0.000 1.119 100 I CB 1.276 39.346 38.000 0.116 0.000 1.261 100 I HN 0.553 nan 8.210 nan 0.000 0.448 101 I N 5.960 126.557 120.570 0.046 0.000 2.307 101 I HA 0.183 4.352 4.170 -0.001 0.000 0.289 101 I C 0.309 176.451 176.117 0.041 0.000 1.021 101 I CA -0.497 60.822 61.300 0.033 0.000 1.224 101 I CB 0.764 38.773 38.000 0.016 0.000 1.376 101 I HN 0.519 nan 8.210 nan 0.000 0.470 102 N N 6.062 124.789 118.700 0.045 0.000 2.427 102 N HA -0.037 4.702 4.740 -0.001 0.000 0.269 102 N C 0.699 176.225 175.510 0.027 0.000 1.235 102 N CA 0.634 53.714 53.050 0.049 0.000 0.934 102 N CB 0.462 38.975 38.487 0.043 0.000 1.121 102 N HN 0.601 nan 8.380 nan 0.000 0.480 103 N N 1.590 120.306 118.700 0.027 0.000 2.331 103 N HA -0.118 4.622 4.740 -0.001 0.000 0.180 103 N C 0.047 175.564 175.510 0.012 0.000 1.019 103 N CA 0.512 53.571 53.050 0.016 0.000 0.881 103 N CB 0.165 38.661 38.487 0.015 0.000 0.972 103 N HN 0.515 nan 8.380 nan 0.000 0.435 104 S N 0.459 116.168 115.700 0.016 0.000 2.738 104 S HA 0.191 4.660 4.470 -0.001 0.000 0.227 104 S C 0.077 174.682 174.600 0.008 0.000 1.311 104 S CA -0.516 57.691 58.200 0.012 0.000 1.249 104 S CB -0.148 63.061 63.200 0.014 0.000 1.030 104 S HN 0.566 nan 8.310 nan 0.000 0.512 105 N N -0.222 118.480 118.700 0.003 0.000 2.462 105 N HA -0.073 4.667 4.740 -0.001 0.000 0.297 105 N C 0.970 176.475 175.510 -0.009 0.000 1.587 105 N CA 0.794 53.841 53.050 -0.004 0.000 3.051 105 N CB -1.223 37.259 38.487 -0.008 0.000 1.585 105 N HN 1.149 nan 8.380 nan 0.000 1.108 106 G N 0.800 109.596 108.800 -0.006 0.000 2.212 106 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.266 106 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.266 106 G C -0.285 174.606 174.900 -0.015 0.000 0.978 106 G CA 0.464 45.558 45.100 -0.009 0.000 0.632 106 G HN 0.716 nan 8.290 nan 0.000 0.537 107 N N 0.954 119.640 118.700 -0.023 0.000 2.454 107 N HA 0.332 5.071 4.740 -0.001 0.000 0.260 107 N C 0.333 175.823 175.510 -0.034 0.000 1.218 107 N CA 0.027 53.053 53.050 -0.041 0.000 0.904 107 N CB 0.297 38.741 38.487 -0.071 0.000 1.065 107 N HN 0.326 nan 8.380 nan 0.000 0.462 108 R N 1.699 122.177 120.500 -0.037 0.000 2.294 108 R HA 0.279 4.619 4.340 -0.001 0.000 0.319 108 R C -0.620 175.657 176.300 -0.038 0.000 0.984 108 R CA -0.456 55.630 56.100 -0.023 0.000 0.861 108 R CB 1.249 31.539 30.300 -0.018 0.000 1.104 108 R HN 0.435 nan 8.270 nan 0.000 0.451 109 T N 4.165 118.713 114.554 -0.011 0.000 2.794 109 T HA 0.527 4.876 4.350 -0.001 0.000 0.280 109 T C 0.234 174.953 174.700 0.031 0.000 0.987 109 T CA -0.473 61.627 62.100 -0.002 0.000 0.993 109 T CB 1.104 70.017 68.868 0.074 0.000 0.939 109 T HN 0.381 nan 8.240 nan 0.000 0.449 110 I N 2.679 123.256 120.570 0.011 0.000 2.468 110 I HA 0.318 4.487 4.170 -0.001 0.000 0.285 110 I C -0.632 175.480 176.117 -0.008 0.000 1.039 110 I CA -1.130 60.170 61.300 -0.000 0.000 1.074 110 I CB 2.069 40.059 38.000 -0.016 0.000 1.228 110 I HN 0.297 nan 8.210 nan 0.000 0.436 111 V N 6.670 126.578 119.914 -0.009 0.000 2.368 111 V HA 0.246 4.365 4.120 -0.001 0.000 0.266 111 V C 0.106 176.174 176.094 -0.044 0.000 1.045 111 V CA -0.422 61.864 62.300 -0.023 0.000 0.899 111 V CB 1.187 32.999 31.823 -0.018 0.000 1.006 111 V HN 0.394 nan 8.190 nan 0.000 0.470 112 L N 5.585 126.762 121.223 -0.075 0.000 2.399 112 L HA 0.489 4.829 4.340 -0.001 0.000 0.266 112 L C 0.564 177.338 176.870 -0.160 0.000 1.114 112 L CA -0.063 54.697 54.840 -0.134 0.000 0.804 112 L CB 1.017 42.955 42.059 -0.201 0.000 1.146 112 L HN 0.873 nan 8.230 nan 0.000 0.451 113 H N -0.428 118.622 119.070 -0.033 0.000 2.913 113 H HA 0.310 4.866 4.556 -0.001 0.000 0.365 113 H C -0.449 174.865 175.328 -0.023 0.000 1.155 113 H CA -0.410 55.618 56.048 -0.033 0.000 1.417 113 H CB -0.183 29.561 29.762 -0.031 0.000 1.386 113 H HN 0.676 nan 8.280 nan 0.000 0.614 114 D N 0.036 120.524 120.400 0.148 0.000 2.371 114 D HA 0.067 4.707 4.640 -0.001 0.000 0.242 114 D C 0.264 176.672 176.300 0.180 0.000 1.218 114 D CA -0.501 53.554 54.000 0.092 0.000 0.945 114 D CB 0.413 41.245 40.800 0.053 0.000 1.137 114 D HN 0.651 nan 8.370 nan 0.000 0.464 115 T N -0.768 113.839 114.554 0.087 0.000 3.163 115 T HA 0.028 4.377 4.350 -0.001 0.000 0.252 115 T C 1.604 176.341 174.700 0.062 0.000 1.056 115 T CA 0.429 62.581 62.100 0.085 0.000 0.947 115 T CB -0.434 68.454 68.868 0.033 0.000 1.016 115 T HN 0.541 nan 8.240 nan 0.000 0.554 116 S N 0.816 116.550 115.700 0.058 0.000 2.402 116 S HA 0.071 4.541 4.470 -0.001 0.000 0.229 116 S C 0.755 175.373 174.600 0.030 0.000 1.021 116 S CA 0.036 58.259 58.200 0.037 0.000 0.974 116 S CB -0.372 62.849 63.200 0.034 0.000 0.800 116 S HN 0.365 nan 8.310 nan 0.000 0.484 117 L N 3.667 124.908 121.223 0.029 0.000 2.313 117 L HA 0.470 4.809 4.340 -0.001 0.000 0.282 117 L C -2.569 174.303 176.870 0.005 0.000 1.092 117 L CA -2.099 52.749 54.840 0.014 0.000 0.831 117 L CB 0.303 42.360 42.059 -0.004 0.000 1.159 117 L HN -0.005 nan 8.230 nan 0.000 0.442 118 P HA 0.049 nan 4.420 nan 0.000 0.265 118 P C -0.917 176.371 177.300 -0.020 0.000 1.193 118 P CA -0.071 63.026 63.100 -0.004 0.000 0.765 118 P CB 0.381 32.082 31.700 0.001 0.000 0.823 119 D N 0.906 121.290 120.400 -0.027 0.000 2.357 119 D HA 0.061 4.701 4.640 -0.001 0.000 0.242 119 D C 0.122 176.388 176.300 -0.056 0.000 1.153 119 D CA -0.147 53.825 54.000 -0.046 0.000 0.918 119 D CB 0.876 41.647 40.800 -0.049 0.000 1.181 119 D HN 0.011 nan 8.370 nan 0.000 0.435 120 V N 1.923 121.788 119.914 -0.081 0.000 2.557 120 V HA -0.007 4.112 4.120 -0.001 0.000 0.301 120 V C 0.933 176.987 176.094 -0.066 0.000 1.026 120 V CA 0.348 62.598 62.300 -0.082 0.000 1.137 120 V CB 0.628 32.379 31.823 -0.121 0.000 0.917 120 V HN 0.585 nan 8.190 nan 0.000 0.484 121 S N 4.425 120.104 115.700 -0.035 0.000 2.722 121 S HA 0.686 5.156 4.470 -0.001 0.000 0.292 121 S C 1.130 175.729 174.600 -0.001 0.000 1.135 121 S CA -0.164 58.019 58.200 -0.027 0.000 1.003 121 S CB 1.875 65.067 63.200 -0.014 0.000 1.067 121 S HN 0.931 nan 8.310 nan 0.000 0.546 122 A N 1.156 123.970 122.820 -0.010 0.000 1.933 122 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 122 A C 2.362 179.986 177.584 0.067 0.000 1.175 122 A CA 2.176 54.227 52.037 0.023 0.000 0.628 122 A CB -1.993 17.000 19.000 -0.012 0.000 0.814 122 A HN 1.195 nan 8.150 nan 0.000 0.444 123 T N -1.701 112.874 114.554 0.035 0.000 2.833 123 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 123 T C 1.276 175.997 174.700 0.036 0.000 1.054 123 T CA 1.532 63.651 62.100 0.032 0.000 1.135 123 T CB -0.539 68.339 68.868 0.017 0.000 0.869 123 T HN 0.425 nan 8.240 nan 0.000 0.466 124 D N 0.735 121.159 120.400 0.041 0.000 2.117 124 D HA -0.039 4.601 4.640 -0.001 0.000 0.197 124 D C 1.592 177.922 176.300 0.050 0.000 0.987 124 D CA 0.800 54.821 54.000 0.034 0.000 0.829 124 D CB -0.692 40.122 40.800 0.023 0.000 0.961 124 D HN 0.467 nan 8.370 nan 0.000 0.460 125 F N 1.683 121.597 119.950 -0.060 0.000 2.234 125 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 125 F C 2.119 177.896 175.800 -0.038 0.000 1.087 125 F CA 1.027 58.987 58.000 -0.065 0.000 1.340 125 F CB 0.017 38.963 39.000 -0.090 0.000 1.031 125 F HN -0.125 nan 8.300 nan 0.000 0.500 126 E N 0.104 120.312 120.200 0.012 0.000 2.130 126 E HA -0.265 4.084 4.350 -0.001 0.000 0.196 126 E C 1.696 178.231 176.600 -0.109 0.000 0.998 126 E CA 1.496 57.870 56.400 -0.044 0.000 0.806 126 E CB -0.099 29.607 29.700 0.010 0.000 0.738 126 E HN 0.417 nan 8.360 nan 0.000 0.459 127 K N 0.063 120.405 120.400 -0.097 0.000 2.487 127 K HA 0.058 4.378 4.320 -0.001 0.000 0.192 127 K C -0.192 176.337 176.600 -0.118 0.000 1.027 127 K CA -0.031 56.208 56.287 -0.082 0.000 1.054 127 K CB 0.669 33.144 32.500 -0.042 0.000 0.824 127 K HN -0.096 nan 8.250 nan 0.000 0.510 128 V N 2.301 122.080 119.914 -0.224 0.000 2.432 128 V HA 0.017 4.136 4.120 -0.001 0.000 0.275 128 V C -0.119 175.865 176.094 -0.182 0.000 1.043 128 V CA -0.938 61.235 62.300 -0.212 0.000 0.925 128 V CB 1.190 32.798 31.823 -0.358 0.000 0.985 128 V HN 0.149 nan 8.190 nan 0.000 0.466 129 D N 4.345 124.684 120.400 -0.103 0.000 2.338 129 D HA 0.147 4.786 4.640 -0.001 0.000 0.255 129 D C 0.936 177.164 176.300 -0.120 0.000 1.237 129 D CA 0.050 53.989 54.000 -0.103 0.000 0.883 129 D CB 1.166 41.911 40.800 -0.093 0.000 1.087 129 D HN 0.450 nan 8.370 nan 0.000 0.485 130 L N 2.934 124.085 121.223 -0.119 0.000 2.291 130 L HA -0.119 4.220 4.340 -0.001 0.000 0.214 130 L C 2.506 179.263 176.870 -0.189 0.000 1.120 130 L CA 1.158 55.949 54.840 -0.082 0.000 0.799 130 L CB -0.677 41.198 42.059 -0.307 0.000 0.925 130 L HN 0.510 nan 8.230 nan 0.000 0.446 131 T N -3.184 111.265 114.554 -0.174 0.000 2.869 131 T HA -0.305 4.045 4.350 -0.001 0.000 0.270 131 T C 1.726 176.298 174.700 -0.214 0.000 1.082 131 T CA 1.371 63.405 62.100 -0.111 0.000 1.123 131 T CB -0.268 68.573 68.868 -0.044 0.000 0.856 131 T HN 0.358 nan 8.240 nan 0.000 0.499 132 Q N -0.041 119.475 119.800 -0.473 0.000 2.135 132 Q HA 0.027 4.366 4.340 -0.001 0.000 0.204 132 Q C -0.320 175.401 176.000 -0.465 0.000 0.981 132 Q CA 0.949 56.365 55.803 -0.645 0.000 0.856 132 Q CB -0.128 27.821 28.738 -1.315 0.000 0.902 132 Q HN 0.633 nan 8.270 nan 0.000 0.425 133 F N 0.239 120.193 119.950 0.007 0.000 2.408 133 F HA 0.176 4.703 4.527 -0.001 0.000 0.344 133 F C 0.969 176.812 175.800 0.071 0.000 1.112 133 F CA -0.706 57.323 58.000 0.048 0.000 1.096 133 F CB 1.042 40.067 39.000 0.041 0.000 1.129 133 F HN -0.076 nan 8.300 nan 0.000 0.486 134 K N 1.533 122.114 120.400 0.302 0.000 2.314 134 K HA 0.054 4.373 4.320 -0.001 0.000 0.198 134 K C -0.141 176.651 176.600 0.320 0.000 1.045 134 K CA 0.363 56.802 56.287 0.253 0.000 0.988 134 K CB 0.830 33.467 32.500 0.228 0.000 0.783 134 K HN 0.555 nan 8.250 nan 0.000 0.484 135 W N 1.144 122.537 121.300 0.155 0.000 3.274 135 W HA 0.484 5.143 4.660 -0.001 0.000 0.327 135 W C -2.149 174.433 176.519 0.104 0.000 1.172 135 W CA -1.322 56.097 57.345 0.124 0.000 1.217 135 W CB 1.359 30.889 29.460 0.118 0.000 1.376 135 W HN -0.156 nan 8.180 nan 0.000 0.507 136 I N 5.172 125.843 120.570 0.169 0.000 2.447 136 I HA 0.130 4.299 4.170 -0.001 0.000 0.287 136 I C -0.809 175.462 176.117 0.256 0.000 1.023 136 I CA -0.781 60.621 61.300 0.170 0.000 1.083 136 I CB 2.196 40.194 38.000 -0.004 0.000 1.245 136 I HN 0.355 nan 8.210 nan 0.000 0.434 137 H N 7.014 126.230 119.070 0.244 0.000 2.481 137 H HA 0.631 5.186 4.556 -0.001 0.000 0.333 137 H C -1.370 174.005 175.328 0.078 0.000 1.066 137 H CA -0.359 55.841 56.048 0.253 0.000 1.209 137 H CB 1.334 31.289 29.762 0.321 0.000 1.445 137 H HN 0.461 nan 8.280 nan 0.000 0.488 138 I N 4.806 125.008 120.570 -0.614 0.000 2.382 138 I HA 0.123 4.292 4.170 -0.001 0.000 0.285 138 I C -0.093 175.721 176.117 -0.506 0.000 1.007 138 I CA -0.606 60.404 61.300 -0.483 0.000 1.142 138 I CB 1.417 39.221 38.000 -0.326 0.000 1.289 138 I HN 0.654 nan 8.210 nan 0.000 0.453 139 E N 6.328 126.322 120.200 -0.344 0.000 2.159 139 E HA 0.141 4.490 4.350 -0.001 0.000 0.272 139 E C 0.434 176.959 176.600 -0.125 0.000 1.138 139 E CA -0.456 55.856 56.400 -0.148 0.000 0.915 139 E CB 0.791 30.479 29.700 -0.020 0.000 1.028 139 E HN 0.797 nan 8.360 nan 0.000 0.423 140 G N 4.802 113.537 108.800 -0.108 0.000 2.192 140 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.258 140 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.258 140 G C 0.190 175.039 174.900 -0.086 0.000 1.185 140 G CA -0.071 44.965 45.100 -0.108 0.000 0.976 140 G HN 0.716 nan 8.290 nan 0.000 0.446 141 R N 1.746 122.188 120.500 -0.096 0.000 4.494 141 R HA 0.077 4.417 4.340 -0.001 0.000 0.124 141 R C 0.170 176.420 176.300 -0.083 0.000 1.588 141 R CA -0.323 55.733 56.100 -0.074 0.000 1.083 141 R CB -0.076 30.189 30.300 -0.057 0.000 1.313 141 R HN 0.573 nan 8.270 nan 0.000 0.426 142 N N 2.266 120.913 118.700 -0.088 0.000 2.663 142 N HA 0.179 4.918 4.740 -0.001 0.000 0.250 142 N C 0.286 175.734 175.510 -0.104 0.000 1.129 142 N CA 0.168 53.167 53.050 -0.085 0.000 0.995 142 N CB 1.399 39.841 38.487 -0.075 0.000 1.324 142 N HN 0.347 nan 8.380 nan 0.000 0.512 143 A N 2.504 125.264 122.820 -0.101 0.000 1.877 143 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 143 A C 2.252 179.770 177.584 -0.110 0.000 1.186 143 A CA 1.907 53.879 52.037 -0.109 0.000 0.620 143 A CB -0.986 17.961 19.000 -0.088 0.000 0.822 143 A HN 0.745 nan 8.150 nan 0.000 0.443 144 S N -0.136 115.515 115.700 -0.082 0.000 2.387 144 S HA -0.219 4.251 4.470 -0.001 0.000 0.230 144 S C 1.658 176.201 174.600 -0.094 0.000 1.035 144 S CA 1.545 59.702 58.200 -0.072 0.000 1.014 144 S CB -0.440 62.732 63.200 -0.047 0.000 0.836 144 S HN 0.570 nan 8.310 nan 0.000 0.466 145 E N 1.485 121.625 120.200 -0.100 0.000 2.072 145 E HA -0.070 4.279 4.350 -0.001 0.000 0.190 145 E C 2.391 178.888 176.600 -0.172 0.000 0.982 145 E CA 1.035 57.368 56.400 -0.111 0.000 0.803 145 E CB -0.479 29.165 29.700 -0.094 0.000 0.755 145 E HN 0.729 nan 8.360 nan 0.000 0.453 146 Q N 0.396 120.074 119.800 -0.205 0.000 2.170 146 Q HA -0.094 4.245 4.340 -0.001 0.000 0.203 146 Q C 2.319 178.104 176.000 -0.359 0.000 0.976 146 Q CA 0.917 56.548 55.803 -0.287 0.000 0.858 146 Q CB 0.000 28.584 28.738 -0.257 0.000 0.907 146 Q HN 0.064 nan 8.270 nan 0.000 0.433 147 V N 1.233 120.940 119.914 -0.345 0.000 2.392 147 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 147 V C 1.924 177.780 176.094 -0.395 0.000 1.059 147 V CA 1.940 63.937 62.300 -0.505 0.000 1.051 147 V CB -0.346 31.267 31.823 -0.349 0.000 0.658 147 V HN 0.326 nan 8.190 nan 0.000 0.455 148 K N -0.393 119.866 120.400 -0.236 0.000 2.057 148 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 148 K C 2.127 178.642 176.600 -0.143 0.000 1.049 148 K CA 1.635 57.836 56.287 -0.143 0.000 0.931 148 K CB -0.288 32.166 32.500 -0.078 0.000 0.714 148 K HN 0.437 nan 8.250 nan 0.000 0.440 149 M N 0.660 120.110 119.600 -0.250 0.000 2.108 149 M HA -0.173 4.307 4.480 -0.001 0.000 0.261 149 M C 2.114 178.234 176.300 -0.301 0.000 1.066 149 M CA 1.676 56.742 55.300 -0.390 0.000 1.107 149 M CB -0.709 31.291 32.600 -1.000 0.000 1.356 149 M HN 0.050 nan 8.290 nan 0.000 0.406 150 L N 0.024 121.036 121.223 -0.351 0.000 2.017 150 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 150 L C 2.656 179.462 176.870 -0.106 0.000 1.073 150 L CA 1.447 56.132 54.840 -0.258 0.000 0.745 150 L CB -0.868 40.941 42.059 -0.416 0.000 0.894 150 L HN 0.328 nan 8.230 nan 0.000 0.432 151 Q N -0.279 119.441 119.800 -0.133 0.000 2.152 151 Q HA -0.273 4.067 4.340 -0.001 0.000 0.206 151 Q C 2.365 178.390 176.000 0.041 0.000 0.985 151 Q CA 1.869 57.670 55.803 -0.003 0.000 0.863 151 Q CB -0.193 28.537 28.738 -0.012 0.000 0.904 151 Q HN 0.365 nan 8.270 nan 0.000 0.422 152 R N 0.528 121.060 120.500 0.053 0.000 2.075 152 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 152 R C 2.012 178.407 176.300 0.158 0.000 1.126 152 R CA 1.215 57.389 56.100 0.123 0.000 0.963 152 R CB -0.188 30.225 30.300 0.188 0.000 0.858 152 R HN 0.225 nan 8.270 nan 0.000 0.435 153 I N 1.435 122.100 120.570 0.158 0.000 2.226 153 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 153 I C 1.617 177.815 176.117 0.136 0.000 1.100 153 I CA 1.352 62.739 61.300 0.145 0.000 1.374 153 I CB -0.404 37.647 38.000 0.085 0.000 1.057 153 I HN 0.188 nan 8.210 nan 0.000 0.413 154 D N 1.196 121.654 120.400 0.097 0.000 2.123 154 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 154 D C 2.276 178.628 176.300 0.088 0.000 0.992 154 D CA 1.713 55.765 54.000 0.087 0.000 0.833 154 D CB -0.244 40.609 40.800 0.089 0.000 0.954 154 D HN 0.391 nan 8.370 nan 0.000 0.455 155 A N 0.216 123.093 122.820 0.095 0.000 1.873 155 A HA -0.228 4.091 4.320 -0.001 0.000 0.215 155 A C 2.054 179.689 177.584 0.084 0.000 1.186 155 A CA 2.069 54.152 52.037 0.076 0.000 0.616 155 A CB -1.070 17.973 19.000 0.072 0.000 0.823 155 A HN 0.389 nan 8.150 nan 0.000 0.442 156 H N 0.170 119.261 119.070 0.035 0.000 2.321 156 H HA -0.176 4.379 4.556 -0.001 0.000 0.295 156 H C 1.953 177.295 175.328 0.023 0.000 1.102 156 H CA 2.412 58.478 56.048 0.030 0.000 1.266 156 H CB -0.361 29.426 29.762 0.043 0.000 1.363 156 H HN 0.641 nan 8.280 nan 0.000 0.492 157 N N -1.199 117.579 118.700 0.130 0.000 2.120 157 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 157 N C 1.606 177.105 175.510 -0.018 0.000 1.024 157 N CA 1.390 54.480 53.050 0.066 0.000 0.852 157 N CB -0.056 38.484 38.487 0.088 0.000 1.003 157 N HN 0.314 nan 8.380 nan 0.000 0.424 158 T N 0.912 115.461 114.554 -0.009 0.000 2.751 158 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 158 T C 1.489 176.161 174.700 -0.047 0.000 1.045 158 T CA 1.310 63.398 62.100 -0.019 0.000 1.142 158 T CB -0.145 68.719 68.868 -0.007 0.000 0.851 158 T HN 0.354 nan 8.240 nan 0.000 0.474 159 R N 0.317 120.762 120.500 -0.093 0.000 2.300 159 R HA 0.164 4.504 4.340 -0.001 0.000 0.199 159 R C 0.321 176.550 176.300 -0.119 0.000 0.920 159 R CA 0.151 56.188 56.100 -0.106 0.000 1.046 159 R CB 0.267 30.489 30.300 -0.131 0.000 0.984 159 R HN 0.362 nan 8.270 nan 0.000 0.493 160 Q N 1.501 121.226 119.800 -0.126 0.000 2.241 160 Q HA 0.328 4.667 4.340 -0.001 0.000 0.254 160 Q C -2.401 173.575 176.000 -0.039 0.000 0.917 160 Q CA -2.668 53.080 55.803 -0.092 0.000 0.919 160 Q CB 0.929 29.619 28.738 -0.081 0.000 1.237 160 Q HN -0.099 nan 8.270 nan 0.000 0.434 161 P HA -0.014 nan 4.420 nan 0.000 0.266 161 P C -1.832 175.468 177.300 -0.000 0.000 1.193 161 P CA -0.797 62.296 63.100 -0.011 0.000 0.770 161 P CB -0.045 31.652 31.700 -0.006 0.000 0.836 162 P HA -0.171 nan 4.420 nan 0.000 0.217 162 P C 1.030 178.339 177.300 0.016 0.000 1.148 162 P CA 1.421 64.525 63.100 0.007 0.000 0.828 162 P CB -0.088 31.615 31.700 0.006 0.000 0.783 163 E N -0.954 119.256 120.200 0.016 0.000 2.463 163 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 163 E C 0.789 177.408 176.600 0.032 0.000 1.083 163 E CA 0.280 56.694 56.400 0.023 0.000 0.872 163 E CB -0.088 29.622 29.700 0.017 0.000 0.966 163 E HN 0.352 nan 8.360 nan 0.000 0.491 164 Q N -0.292 119.529 119.800 0.036 0.000 2.057 164 Q HA 0.137 4.476 4.340 -0.001 0.000 0.216 164 Q C -0.811 175.240 176.000 0.084 0.000 0.788 164 Q CA -0.139 55.698 55.803 0.057 0.000 1.053 164 Q CB 1.001 29.766 28.738 0.046 0.000 1.210 164 Q HN -0.115 nan 8.270 nan 0.000 0.455 165 K N 1.055 121.494 120.400 0.064 0.000 2.270 165 K HA 0.313 4.632 4.320 -0.001 0.000 0.276 165 K C -0.394 176.248 176.600 0.070 0.000 1.023 165 K CA 0.030 56.360 56.287 0.073 0.000 0.955 165 K CB 1.024 33.543 32.500 0.032 0.000 0.975 165 K HN 0.078 nan 8.250 nan 0.000 0.471 166 I N 4.965 125.585 120.570 0.083 0.000 2.312 166 I HA 0.138 4.307 4.170 -0.001 0.000 0.291 166 I C 0.370 176.420 176.117 -0.112 0.000 1.031 166 I CA -0.700 60.618 61.300 0.030 0.000 1.293 166 I CB 0.606 38.636 38.000 0.050 0.000 1.403 166 I HN 0.359 nan 8.210 nan 0.000 0.484 167 R N 5.412 125.760 120.500 -0.253 0.000 2.594 167 R HA 0.449 4.789 4.340 -0.001 0.000 0.272 167 R C -0.563 175.238 176.300 -0.832 0.000 1.074 167 R CA -0.451 55.273 56.100 -0.628 0.000 1.105 167 R CB 0.762 30.393 30.300 -1.115 0.000 1.008 167 R HN 0.313 nan 8.270 nan 0.000 0.472 168 V N 1.120 120.626 119.914 -0.680 0.000 2.735 168 V HA 0.472 4.591 4.120 -0.001 0.000 0.310 168 V C -0.018 175.914 176.094 -0.270 0.000 1.061 168 V CA -0.741 61.295 62.300 -0.441 0.000 0.913 168 V CB 2.043 33.758 31.823 -0.179 0.000 1.005 168 V HN 0.997 nan 8.190 nan 0.000 0.428 169 S N 2.687 118.432 115.700 0.074 0.000 2.599 169 S HA 0.941 5.410 4.470 -0.001 0.000 0.287 169 S C -1.154 173.634 174.600 0.313 0.000 1.105 169 S CA -0.773 57.656 58.200 0.382 0.000 0.899 169 S CB 2.210 65.964 63.200 0.924 0.000 1.100 169 S HN 0.519 nan 8.310 nan 0.000 0.482 170 V N 0.968 121.066 119.914 0.306 0.000 2.888 170 V HA 0.620 4.740 4.120 -0.001 0.000 0.309 170 V C -0.932 175.338 176.094 0.293 0.000 1.114 170 V CA -0.595 61.774 62.300 0.116 0.000 0.940 170 V CB 1.886 33.733 31.823 0.040 0.000 1.021 170 V HN 1.047 nan 8.190 nan 0.000 0.426 171 E N 2.608 122.909 120.200 0.168 0.000 2.199 171 E HA 0.635 4.984 4.350 -0.001 0.000 0.265 171 E C -1.856 174.786 176.600 0.070 0.000 0.882 171 E CA -0.520 56.032 56.400 0.254 0.000 0.759 171 E CB 2.186 32.075 29.700 0.315 0.000 1.148 171 E HN 0.464 nan 8.360 nan 0.000 0.412 172 V N 5.094 125.033 119.914 0.043 0.000 2.294 172 V HA 0.178 4.297 4.120 -0.001 0.000 0.272 172 V C 0.447 176.593 176.094 0.086 0.000 1.027 172 V CA -0.301 61.989 62.300 -0.018 0.000 0.823 172 V CB 0.796 32.499 31.823 -0.199 0.000 1.030 172 V HN 0.863 nan 8.190 nan 0.000 0.457 173 E N 3.460 123.699 120.200 0.064 0.000 2.562 173 E HA 0.246 4.595 4.350 -0.001 0.000 0.214 173 E C 0.268 176.886 176.600 0.030 0.000 0.979 173 E CA -0.109 56.331 56.400 0.066 0.000 1.002 173 E CB 0.655 30.389 29.700 0.055 0.000 1.048 173 E HN 0.482 nan 8.360 nan 0.000 0.488 174 K N 1.673 122.083 120.400 0.017 0.000 2.345 174 K HA 0.318 4.637 4.320 -0.001 0.000 0.255 174 K C -2.648 173.937 176.600 -0.025 0.000 0.934 174 K CA -2.462 53.806 56.287 -0.033 0.000 0.801 174 K CB 2.001 34.467 32.500 -0.056 0.000 1.137 174 K HN -0.114 nan 8.250 nan 0.000 0.424 175 P HA 0.120 nan 4.420 nan 0.000 0.241 175 P C -1.011 176.230 177.300 -0.099 0.000 1.760 175 P CA 0.104 63.198 63.100 -0.011 0.000 1.081 175 P CB -0.024 31.503 31.700 -0.290 0.000 1.975 176 R N 1.449 121.772 120.500 -0.295 0.000 2.483 176 R HA 0.180 4.520 4.340 -0.001 0.000 0.303 176 R C 0.996 176.803 176.300 -0.822 0.000 0.987 176 R CA -0.665 55.202 56.100 -0.388 0.000 0.881 176 R CB 1.517 31.668 30.300 -0.248 0.000 1.177 176 R HN 0.161 nan 8.270 nan 0.000 0.451 177 E N 2.541 122.346 120.200 -0.658 0.000 2.136 177 E HA -0.275 4.074 4.350 -0.001 0.000 0.202 177 E C 1.303 177.610 176.600 -0.490 0.000 1.019 177 E CA 1.949 57.962 56.400 -0.645 0.000 0.819 177 E CB 0.401 30.017 29.700 -0.140 0.000 0.739 177 E HN 0.591 nan 8.360 nan 0.000 0.458 178 E N 0.729 120.747 120.200 -0.304 0.000 2.118 178 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 178 E C 2.397 178.898 176.600 -0.166 0.000 0.992 178 E CA 0.747 57.047 56.400 -0.167 0.000 0.804 178 E CB -0.764 28.863 29.700 -0.121 0.000 0.741 178 E HN 0.361 nan 8.360 nan 0.000 0.458 179 L N -0.045 121.011 121.223 -0.277 0.000 2.191 179 L HA -0.109 4.231 4.340 -0.001 0.000 0.212 179 L C 2.402 179.256 176.870 -0.027 0.000 1.103 179 L CA 0.829 55.559 54.840 -0.183 0.000 0.769 179 L CB -0.604 41.334 42.059 -0.201 0.000 0.908 179 L HN -0.035 nan 8.230 nan 0.000 0.438 180 F N 1.084 121.074 119.950 0.066 0.000 2.333 180 F HA -0.206 4.320 4.527 -0.001 0.000 0.300 180 F C 2.616 178.568 175.800 0.253 0.000 1.083 180 F CA 0.794 58.929 58.000 0.226 0.000 1.395 180 F CB -1.042 38.144 39.000 0.311 0.000 1.056 180 F HN 0.356 nan 8.300 nan 0.000 0.529 181 Q N -0.110 119.865 119.800 0.290 0.000 2.436 181 Q HA -0.074 4.265 4.340 -0.001 0.000 0.209 181 Q C 1.716 177.874 176.000 0.264 0.000 0.965 181 Q CA 1.001 56.956 55.803 0.252 0.000 0.910 181 Q CB -0.624 28.223 28.738 0.182 0.000 0.980 181 Q HN 0.418 nan 8.270 nan 0.000 0.491 182 L N -0.285 121.025 121.223 0.146 0.000 2.376 182 L HA -0.012 4.327 4.340 -0.001 0.000 0.219 182 L C 1.662 178.594 176.870 0.104 0.000 1.133 182 L CA 0.555 55.466 54.840 0.119 0.000 0.816 182 L CB -0.346 41.675 42.059 -0.064 0.000 0.933 182 L HN 0.177 nan 8.230 nan 0.000 0.449 183 F N 0.477 120.512 119.950 0.143 0.000 2.161 183 F HA -0.185 4.342 4.527 -0.001 0.000 0.300 183 F C 2.476 178.246 175.800 -0.050 0.000 1.089 183 F CA 1.221 59.249 58.000 0.048 0.000 1.282 183 F CB -0.742 38.268 39.000 0.017 0.000 1.010 183 F HN 0.103 nan 8.300 nan 0.000 0.485 184 G N -1.714 107.121 108.800 0.058 0.000 2.625 184 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.214 184 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.214 184 G C -0.198 174.329 174.900 -0.622 0.000 1.132 184 G CA 0.311 45.222 45.100 -0.314 0.000 0.782 184 G HN 0.282 nan 8.290 nan 0.000 0.538 185 Y N -1.038 119.264 120.300 0.003 0.000 2.562 185 Y HA 0.595 5.145 4.550 -0.001 0.000 0.343 185 Y C 0.692 176.571 175.900 -0.035 0.000 1.025 185 Y CA -0.460 57.623 58.100 -0.028 0.000 1.082 185 Y CB 2.061 40.492 38.460 -0.049 0.000 1.264 185 Y HN 0.350 nan 8.280 nan 0.000 0.478 186 G N 1.387 110.249 108.800 0.103 0.000 2.675 186 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.686 186 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.686 186 G C -0.446 174.439 174.900 -0.025 0.000 1.215 186 G CA -0.393 44.720 45.100 0.022 0.000 0.777 186 G HN 0.647 nan 8.290 nan 0.000 0.638 187 D N -1.022 119.333 120.400 -0.075 0.000 2.249 187 D HA 0.092 4.731 4.640 -0.001 0.000 0.205 187 D C 1.049 177.331 176.300 -0.029 0.000 0.962 187 D CA 1.386 55.343 54.000 -0.072 0.000 0.860 187 D CB 0.769 41.482 40.800 -0.144 0.000 0.955 187 D HN 0.346 nan 8.370 nan 0.000 0.505 188 V N 1.636 121.544 119.914 -0.011 0.000 2.577 188 V HA 0.295 4.415 4.120 -0.001 0.000 0.303 188 V C -0.253 175.812 176.094 -0.049 0.000 1.042 188 V CA -0.799 61.485 62.300 -0.028 0.000 0.872 188 V CB 2.707 34.564 31.823 0.057 0.000 0.998 188 V HN -0.246 nan 8.190 nan 0.000 0.423 189 V N 5.005 124.854 119.914 -0.108 0.000 2.444 189 V HA 0.545 4.665 4.120 -0.001 0.000 0.294 189 V C -0.832 175.228 176.094 -0.055 0.000 1.022 189 V CA -0.498 61.804 62.300 0.003 0.000 0.850 189 V CB 1.620 33.514 31.823 0.118 0.000 0.992 189 V HN 0.667 nan 8.190 nan 0.000 0.426 190 F N 3.649 123.740 119.950 0.235 0.000 2.420 190 F HA 0.666 5.192 4.527 -0.001 0.000 0.342 190 F C 0.151 176.083 175.800 0.220 0.000 1.113 190 F CA -0.606 57.547 58.000 0.254 0.000 1.059 190 F CB 1.880 41.047 39.000 0.277 0.000 1.128 190 F HN 0.296 nan 8.300 nan 0.000 0.475 191 V N 3.699 123.861 119.914 0.414 0.000 2.604 191 V HA 0.602 4.721 4.120 -0.001 0.000 0.305 191 V C -0.433 175.826 176.094 0.274 0.000 1.043 191 V CA -0.549 61.959 62.300 0.347 0.000 0.888 191 V CB 1.958 34.030 31.823 0.415 0.000 0.995 191 V HN 0.848 nan 8.190 nan 0.000 0.429 192 S N 4.750 120.570 115.700 0.200 0.000 2.617 192 S HA 0.306 4.775 4.470 -0.001 0.000 0.269 192 S C 1.078 175.695 174.600 0.030 0.000 1.292 192 S CA 0.155 58.412 58.200 0.095 0.000 1.010 192 S CB 1.290 64.522 63.200 0.053 0.000 0.944 192 S HN 0.933 nan 8.310 nan 0.000 0.536 193 K N 1.170 121.473 120.400 -0.161 0.000 2.074 193 K HA -0.230 4.089 4.320 -0.001 0.000 0.209 193 K C 0.954 177.401 176.600 -0.255 0.000 1.048 193 K CA 2.356 58.341 56.287 -0.504 0.000 0.926 193 K CB -0.628 31.304 32.500 -0.946 0.000 0.713 193 K HN 0.775 nan 8.250 nan 0.000 0.444 194 D N -0.101 120.231 120.400 -0.114 0.000 2.218 194 D HA -0.132 4.507 4.640 -0.001 0.000 0.204 194 D C 1.753 178.143 176.300 0.150 0.000 0.976 194 D CA 1.000 55.020 54.000 0.034 0.000 0.853 194 D CB 0.152 40.948 40.800 -0.007 0.000 0.939 194 D HN 0.041 nan 8.370 nan 0.000 0.481 195 V N 0.783 120.779 119.914 0.137 0.000 2.379 195 V HA -0.119 4.000 4.120 -0.001 0.000 0.243 195 V C 2.429 178.710 176.094 0.312 0.000 1.035 195 V CA 1.435 63.876 62.300 0.234 0.000 1.035 195 V CB -0.756 31.238 31.823 0.285 0.000 0.673 195 V HN 0.235 nan 8.190 nan 0.000 0.457 196 A N 0.569 123.579 122.820 0.318 0.000 1.884 196 A HA -0.329 3.991 4.320 -0.001 0.000 0.219 196 A C 2.245 180.108 177.584 0.464 0.000 1.197 196 A CA 2.574 54.894 52.037 0.472 0.000 0.637 196 A CB -0.575 18.733 19.000 0.514 0.000 0.827 196 A HN 0.579 nan 8.150 nan 0.000 0.450 197 K N -1.329 119.273 120.400 0.337 0.000 2.032 197 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 197 K C 1.986 178.671 176.600 0.142 0.000 1.048 197 K CA 1.481 57.913 56.287 0.240 0.000 0.927 197 K CB -0.500 32.093 32.500 0.155 0.000 0.712 197 K HN 0.679 nan 8.250 nan 0.000 0.441 198 H N 0.608 119.737 119.070 0.098 0.000 2.457 198 H HA -0.062 4.494 4.556 -0.001 0.000 0.297 198 H C 1.754 177.108 175.328 0.043 0.000 1.092 198 H CA 0.954 57.050 56.048 0.079 0.000 1.309 198 H CB 0.030 29.863 29.762 0.118 0.000 1.382 198 H HN 0.143 nan 8.280 nan 0.000 0.535 199 L N -0.180 121.125 121.223 0.136 0.000 2.612 199 L HA 0.106 4.445 4.340 -0.001 0.000 0.230 199 L C 1.431 178.046 176.870 -0.425 0.000 1.140 199 L CA 0.453 55.246 54.840 -0.079 0.000 0.896 199 L CB 0.231 42.286 42.059 -0.007 0.000 1.065 199 L HN 0.367 nan 8.230 nan 0.000 0.447 200 G N -0.351 108.289 108.800 -0.266 0.000 2.141 200 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.242 200 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.242 200 G C -0.031 174.672 174.900 -0.327 0.000 0.982 200 G CA -0.435 44.480 45.100 -0.310 0.000 0.662 200 G HN 0.170 nan 8.290 nan 0.000 0.527 201 F N 0.461 120.471 119.950 0.101 0.000 2.394 201 F HA 0.542 5.068 4.527 -0.001 0.000 0.340 201 F C 1.466 177.379 175.800 0.187 0.000 1.105 201 F CA -0.585 57.482 58.000 0.112 0.000 1.124 201 F CB 1.432 40.509 39.000 0.129 0.000 1.145 201 F HN 0.027 nan 8.300 nan 0.000 0.505 202 Q N 0.956 120.924 119.800 0.281 0.000 2.247 202 Q HA 0.180 4.520 4.340 -0.001 0.000 0.211 202 Q C -0.275 175.706 176.000 -0.032 0.000 0.861 202 Q CA 0.005 55.929 55.803 0.202 0.000 0.949 202 Q CB 0.660 29.458 28.738 0.099 0.000 1.115 202 Q HN 0.735 nan 8.270 nan 0.000 0.507 203 S N -2.803 112.701 115.700 -0.328 0.000 2.587 203 S HA 0.568 5.038 4.470 -0.001 0.000 0.269 203 S C 0.453 174.460 174.600 -0.988 0.000 1.154 203 S CA -0.327 57.203 58.200 -1.117 0.000 0.824 203 S CB 1.044 63.880 63.200 -0.607 0.000 1.118 203 S HN 0.013 nan 8.310 nan 0.000 0.462 204 A N 1.485 123.629 122.820 -1.125 0.000 1.869 204 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 204 A C 2.044 179.522 177.584 -0.176 0.000 1.203 204 A CA 2.185 54.054 52.037 -0.281 0.000 0.638 204 A CB -1.310 17.648 19.000 -0.070 0.000 0.831 204 A HN 0.977 nan 8.150 nan 0.000 0.450 205 E N 0.310 120.383 120.200 -0.210 0.000 2.058 205 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 205 E C 1.890 178.395 176.600 -0.159 0.000 0.997 205 E CA 1.893 58.205 56.400 -0.146 0.000 0.801 205 E CB -0.387 29.227 29.700 -0.143 0.000 0.746 205 E HN 0.755 nan 8.360 nan 0.000 0.450 206 E N 0.322 120.422 120.200 -0.167 0.000 2.058 206 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 206 E C 2.137 178.483 176.600 -0.424 0.000 0.997 206 E CA 1.147 57.465 56.400 -0.135 0.000 0.801 206 E CB -0.229 29.500 29.700 0.048 0.000 0.746 206 E HN 0.374 nan 8.360 nan 0.000 0.450 207 A N 1.624 124.180 122.820 -0.439 0.000 1.865 207 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 207 A C 2.267 179.547 177.584 -0.506 0.000 1.191 207 A CA 1.233 52.852 52.037 -0.696 0.000 0.623 207 A CB -0.815 18.127 19.000 -0.097 0.000 0.826 207 A HN 0.119 nan 8.150 nan 0.000 0.444 208 L N -1.161 119.930 121.223 -0.221 0.000 1.970 208 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 208 L C 2.928 179.724 176.870 -0.123 0.000 1.071 208 L CA 1.495 56.272 54.840 -0.105 0.000 0.751 208 L CB -0.611 41.435 42.059 -0.023 0.000 0.889 208 L HN 0.314 nan 8.230 nan 0.000 0.432 209 R N 0.171 120.582 120.500 -0.149 0.000 2.105 209 R HA -0.111 4.228 4.340 -0.001 0.000 0.239 209 R C 2.094 178.322 176.300 -0.121 0.000 1.135 209 R CA 1.440 57.474 56.100 -0.111 0.000 0.967 209 R CB -1.194 29.049 30.300 -0.096 0.000 0.861 209 R HN 0.450 nan 8.270 nan 0.000 0.442 210 G N -0.514 108.128 108.800 -0.263 0.000 2.813 210 G HA2 0.037 3.997 3.960 -0.001 0.000 0.209 210 G HA3 0.037 3.997 3.960 -0.001 0.000 0.209 210 G C 1.247 176.014 174.900 -0.221 0.000 1.150 210 G CA -0.049 44.914 45.100 -0.228 0.000 0.785 210 G HN 0.218 nan 8.290 nan 0.000 0.535 211 L N -2.006 119.049 121.223 -0.282 0.000 2.993 211 L HA 0.306 4.646 4.340 -0.001 0.000 0.264 211 L C 1.892 178.620 176.870 -0.237 0.000 1.154 211 L CA -0.308 54.341 54.840 -0.319 0.000 0.972 211 L CB 0.157 41.922 42.059 -0.489 0.000 1.373 211 L HN 0.119 nan 8.230 nan 0.000 0.564 212 Y N 1.733 121.914 120.300 -0.198 0.000 2.315 212 Y HA -0.193 4.356 4.550 -0.001 0.000 0.288 212 Y C 2.180 178.014 175.900 -0.111 0.000 1.154 212 Y CA 1.707 59.730 58.100 -0.128 0.000 1.229 212 Y CB -0.152 38.254 38.460 -0.089 0.000 0.980 212 Y HN 0.138 nan 8.280 nan 0.000 0.540 213 G N -0.432 108.347 108.800 -0.036 0.000 2.535 213 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 213 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 213 G C 1.696 176.509 174.900 -0.145 0.000 1.122 213 G CA 0.429 45.495 45.100 -0.056 0.000 0.769 213 G HN 0.374 nan 8.290 nan 0.000 0.549 214 R N -0.503 119.860 120.500 -0.228 0.000 2.300 214 R HA 0.193 4.532 4.340 -0.001 0.000 0.199 214 R C 0.785 176.992 176.300 -0.154 0.000 0.920 214 R CA 0.075 56.054 56.100 -0.200 0.000 1.046 214 R CB 0.405 30.503 30.300 -0.336 0.000 0.984 214 R HN 0.376 nan 8.270 nan 0.000 0.493 215 V N -0.105 119.649 119.914 -0.266 0.000 2.834 215 V HA 0.417 4.536 4.120 -0.001 0.000 0.313 215 V C 0.029 175.967 176.094 -0.260 0.000 1.060 215 V CA -1.358 60.799 62.300 -0.239 0.000 0.989 215 V CB 1.485 33.099 31.823 -0.350 0.000 1.041 215 V HN 0.164 nan 8.190 nan 0.000 0.459 216 R N 1.751 122.130 120.500 -0.201 0.000 2.679 216 R HA 0.355 4.694 4.340 -0.001 0.000 0.269 216 R C 0.130 176.349 176.300 -0.135 0.000 1.076 216 R CA -0.612 55.386 56.100 -0.169 0.000 1.160 216 R CB 0.369 30.570 30.300 -0.166 0.000 1.054 216 R HN 0.824 nan 8.270 nan 0.000 0.507 217 K N 0.772 121.122 120.400 -0.084 0.000 2.504 217 K HA -0.059 4.260 4.320 -0.001 0.000 0.278 217 K C 0.620 177.215 176.600 -0.008 0.000 1.025 217 K CA 1.631 57.901 56.287 -0.029 0.000 1.093 217 K CB -0.123 32.368 32.500 -0.016 0.000 0.873 217 K HN 0.894 nan 8.250 nan 0.000 0.483 218 G N 1.789 110.616 108.800 0.044 0.000 2.176 218 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.253 218 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.253 218 G C 0.098 175.035 174.900 0.060 0.000 0.979 218 G CA 0.128 45.262 45.100 0.056 0.000 0.641 218 G HN 0.921 nan 8.290 nan 0.000 0.530 219 A N -0.374 122.463 122.820 0.029 0.000 2.322 219 A HA 0.749 5.069 4.320 -0.001 0.000 0.269 219 A C 0.408 178.057 177.584 0.109 0.000 1.094 219 A CA 0.235 52.279 52.037 0.012 0.000 0.807 219 A CB 1.202 20.160 19.000 -0.070 0.000 1.047 219 A HN 1.126 nan 8.150 nan 0.000 0.487 220 V N 2.129 122.095 119.914 0.087 0.000 2.427 220 V HA 0.395 4.514 4.120 -0.001 0.000 0.286 220 V C -0.380 175.765 176.094 0.084 0.000 1.034 220 V CA -0.420 61.958 62.300 0.130 0.000 0.893 220 V CB 1.112 32.981 31.823 0.076 0.000 0.982 220 V HN 0.755 nan 8.190 nan 0.000 0.452 221 L N 6.624 127.947 121.223 0.166 0.000 2.322 221 L HA 0.771 5.110 4.340 -0.001 0.000 0.281 221 L C -0.549 176.391 176.870 0.117 0.000 1.014 221 L CA 0.096 55.012 54.840 0.127 0.000 0.815 221 L CB 1.774 43.945 42.059 0.186 0.000 1.247 221 L HN 0.443 nan 8.230 nan 0.000 0.421 222 V N 3.916 123.884 119.914 0.090 0.000 2.735 222 V HA 0.569 4.688 4.120 -0.001 0.000 0.310 222 V C -0.908 175.365 176.094 0.298 0.000 1.061 222 V CA -0.619 61.785 62.300 0.175 0.000 0.913 222 V CB 1.796 33.671 31.823 0.086 0.000 1.005 222 V HN 0.905 nan 8.190 nan 0.000 0.428 223 C N 4.498 123.985 119.300 0.312 0.000 2.789 223 C HA 0.775 5.234 4.460 -0.001 0.000 0.367 223 C C 0.328 175.448 174.990 0.218 0.000 1.062 223 C CA -0.384 58.809 59.018 0.291 0.000 1.297 223 C CB -0.170 27.748 27.740 0.298 0.000 1.794 223 C HN 1.145 nan 8.230 nan 0.000 0.474 224 A N 4.812 127.641 122.820 0.016 0.000 2.363 224 A HA 0.628 4.948 4.320 -0.001 0.000 0.270 224 A C -0.116 177.479 177.584 0.018 0.000 1.121 224 A CA -0.225 51.656 52.037 -0.260 0.000 0.800 224 A CB 0.411 18.843 19.000 -0.947 0.000 1.052 224 A HN 1.044 nan 8.150 nan 0.000 0.493 225 W N 2.504 123.730 121.300 -0.123 0.000 1.433 225 W HA 0.421 5.080 4.660 -0.001 0.000 0.307 225 W C 0.569 177.063 176.519 -0.042 0.000 0.846 225 W CA 0.182 57.502 57.345 -0.042 0.000 2.535 225 W CB 0.210 29.676 29.460 0.010 0.000 1.570 225 W HN 1.330 nan 8.180 nan 0.000 0.544 226 A N 1.333 124.152 122.820 -0.003 0.000 5.218 226 A HA -0.411 3.908 4.320 -0.001 0.000 0.318 226 A C 1.590 179.209 177.584 0.057 0.000 1.887 226 A CA 2.248 54.279 52.037 -0.011 0.000 0.712 226 A CB -1.416 17.558 19.000 -0.043 0.000 1.343 226 A HN 0.443 nan 8.150 nan 0.000 0.377 227 E N 0.712 120.957 120.200 0.076 0.000 2.338 227 E HA -0.106 4.243 4.350 -0.001 0.000 0.197 227 E C 0.987 177.646 176.600 0.098 0.000 1.007 227 E CA 1.191 57.635 56.400 0.074 0.000 0.849 227 E CB -0.323 29.412 29.700 0.059 0.000 0.774 227 E HN 0.688 nan 8.360 nan 0.000 0.506 228 E N 1.098 121.400 120.200 0.169 0.000 2.494 228 E HA 0.112 4.461 4.350 -0.001 0.000 0.193 228 E C 1.133 177.845 176.600 0.188 0.000 1.074 228 E CA 0.595 57.099 56.400 0.173 0.000 0.867 228 E CB -0.116 29.699 29.700 0.192 0.000 0.924 228 E HN 0.368 nan 8.360 nan 0.000 0.502 229 G N 1.176 110.050 108.800 0.124 0.000 2.512 229 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.254 229 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.254 229 G C -0.251 174.682 174.900 0.056 0.000 1.199 229 G CA -0.042 45.090 45.100 0.053 0.000 0.941 229 G HN 0.671 nan 8.290 nan 0.000 0.569 230 A N -0.658 122.157 122.820 -0.008 0.000 2.574 230 A HA 0.707 5.027 4.320 -0.001 0.000 0.297 230 A C -1.355 176.298 177.584 0.115 0.000 1.062 230 A CA 0.228 52.315 52.037 0.084 0.000 0.686 230 A CB 1.840 20.933 19.000 0.155 0.000 1.285 230 A HN 0.854 nan 8.150 nan 0.000 0.403 231 D N 0.090 120.606 120.400 0.195 0.000 2.350 231 D HA 0.802 5.441 4.640 -0.001 0.000 0.238 231 D C -0.172 176.242 176.300 0.190 0.000 0.989 231 D CA 0.246 54.359 54.000 0.187 0.000 0.921 231 D CB 2.030 42.925 40.800 0.158 0.000 1.297 231 D HN 0.918 nan 8.370 nan 0.000 0.490 232 A N 0.610 123.519 122.820 0.149 0.000 2.539 232 A HA 0.720 5.039 4.320 -0.001 0.000 0.296 232 A C -1.862 175.770 177.584 0.080 0.000 1.073 232 A CA -0.625 51.489 52.037 0.129 0.000 0.700 232 A CB 1.376 20.453 19.000 0.130 0.000 1.296 232 A HN 0.400 nan 8.150 nan 0.000 0.405 233 L N 1.549 122.819 121.223 0.078 0.000 2.441 233 L HA 0.777 5.116 4.340 -0.001 0.000 0.270 233 L C 0.254 177.141 176.870 0.028 0.000 0.973 233 L CA 0.353 55.190 54.840 -0.005 0.000 0.842 233 L CB 1.619 43.644 42.059 -0.057 0.000 1.239 233 L HN 1.023 nan 8.230 nan 0.000 0.406 234 G N 3.742 112.513 108.800 -0.048 0.000 2.795 234 G HA2 0.518 4.477 3.960 -0.001 0.000 0.267 234 G HA3 0.518 4.477 3.960 -0.001 0.000 0.267 234 G C -2.210 172.614 174.900 -0.127 0.000 1.362 234 G CA -1.001 44.118 45.100 0.031 0.000 1.048 234 G HN 0.489 nan 8.290 nan 0.000 0.547 235 P HA -0.033 nan 4.420 nan 0.000 0.218 235 P C 1.003 178.267 177.300 -0.059 0.000 1.149 235 P CA 1.439 64.568 63.100 0.048 0.000 0.817 235 P CB 0.103 31.852 31.700 0.082 0.000 0.785 236 D N -1.593 118.768 120.400 -0.065 0.000 2.349 236 D HA 0.049 4.689 4.640 -0.001 0.000 0.224 236 D C 1.491 177.730 176.300 -0.103 0.000 1.029 236 D CA 0.680 54.642 54.000 -0.063 0.000 0.879 236 D CB -1.131 39.648 40.800 -0.034 0.000 0.906 236 D HN 0.213 nan 8.370 nan 0.000 0.528 237 G N 0.483 109.171 108.800 -0.187 0.000 2.189 237 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.267 237 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.267 237 G C 0.308 175.118 174.900 -0.150 0.000 0.975 237 G CA 0.347 45.319 45.100 -0.215 0.000 0.644 237 G HN 0.565 nan 8.290 nan 0.000 0.537 238 K N 0.634 120.971 120.400 -0.106 0.000 2.315 238 K HA 0.399 4.719 4.320 -0.001 0.000 0.291 238 K C 0.366 176.933 176.600 -0.054 0.000 1.074 238 K CA -0.826 55.423 56.287 -0.064 0.000 0.936 238 K CB 0.143 32.621 32.500 -0.035 0.000 1.049 238 K HN 0.198 nan 8.250 nan 0.000 0.471 239 L N 6.729 127.923 121.223 -0.050 0.000 2.500 239 L HA 0.121 4.460 4.340 -0.001 0.000 0.272 239 L C -0.877 176.007 176.870 0.022 0.000 1.149 239 L CA 0.499 55.324 54.840 -0.024 0.000 0.897 239 L CB 0.116 42.155 42.059 -0.034 0.000 1.178 239 L HN 0.516 nan 8.230 nan 0.000 0.473 240 L N 5.340 126.594 121.223 0.053 0.000 2.360 240 L HA 0.544 4.883 4.340 -0.001 0.000 0.271 240 L C -0.622 176.345 176.870 0.161 0.000 1.057 240 L CA -0.787 54.108 54.840 0.092 0.000 0.803 240 L CB 1.483 43.590 42.059 0.080 0.000 1.207 240 L HN 0.706 nan 8.230 nan 0.000 0.445 241 H N 0.530 119.635 119.070 0.058 0.000 2.996 241 H HA 0.547 5.103 4.556 -0.001 0.000 0.368 241 H C -1.453 173.930 175.328 0.091 0.000 1.185 241 H CA -0.486 55.603 56.048 0.068 0.000 1.160 241 H CB 2.107 31.885 29.762 0.027 0.000 1.820 241 H HN 0.504 nan 8.280 nan 0.000 0.547 242 S N 3.246 118.495 115.700 -0.750 0.000 2.547 242 S HA 0.347 4.816 4.470 -0.001 0.000 0.281 242 S C -1.193 172.989 174.600 -0.698 0.000 1.118 242 S CA -0.971 56.944 58.200 -0.474 0.000 0.947 242 S CB 1.144 64.332 63.200 -0.019 0.000 1.053 242 S HN 0.675 nan 8.310 nan 0.000 0.482 243 D N 2.575 122.792 120.400 -0.305 0.000 2.361 243 D HA 0.446 5.086 4.640 -0.001 0.000 0.239 243 D C 0.805 176.946 176.300 -0.264 0.000 1.200 243 D CA 0.172 54.072 54.000 -0.167 0.000 0.915 243 D CB 0.921 41.636 40.800 -0.141 0.000 1.170 243 D HN 0.790 nan 8.370 nan 0.000 0.444 244 A N 0.501 123.228 122.820 -0.155 0.000 2.386 244 A HA 0.279 4.598 4.320 -0.001 0.000 0.246 244 A C -0.393 176.987 177.584 -0.339 0.000 1.089 244 A CA 0.076 52.059 52.037 -0.090 0.000 0.790 244 A CB -0.001 19.002 19.000 0.005 0.000 1.042 244 A HN 0.468 nan 8.150 nan 0.000 0.497 245 F N 0.659 120.631 119.950 0.036 0.000 2.550 245 F HA 0.321 4.848 4.527 -0.001 0.000 0.348 245 F C -2.213 173.600 175.800 0.021 0.000 1.219 245 F CA -1.660 56.358 58.000 0.029 0.000 1.203 245 F CB 1.046 40.062 39.000 0.026 0.000 1.436 245 F HN 0.275 nan 8.300 nan 0.000 0.541 246 P HA 0.131 nan 4.420 nan 0.000 0.269 246 P C -2.405 174.945 177.300 0.083 0.000 1.209 246 P CA -0.833 62.313 63.100 0.078 0.000 0.776 246 P CB 0.128 31.852 31.700 0.039 0.000 0.876 247 P HA 0.294 nan 4.420 nan 0.000 0.284 247 P C -2.028 175.290 177.300 0.031 0.000 1.258 247 P CA -1.922 61.204 63.100 0.044 0.000 0.824 247 P CB 0.169 31.885 31.700 0.026 0.000 1.038 248 P HA -0.173 nan 4.420 nan 0.000 0.222 248 P C 0.192 177.500 177.300 0.013 0.000 1.157 248 P CA 1.899 65.011 63.100 0.020 0.000 0.905 248 P CB 0.043 31.753 31.700 0.016 0.000 0.792 249 R N -2.816 117.690 120.500 0.009 0.000 2.604 249 R HA 0.496 4.835 4.340 -0.001 0.000 0.270 249 R C -1.613 174.686 176.300 -0.001 0.000 1.052 249 R CA -0.934 55.168 56.100 0.004 0.000 0.902 249 R CB 0.971 31.273 30.300 0.002 0.000 1.233 249 R HN -0.347 nan 8.270 nan 0.000 0.455 250 V N 3.972 123.885 119.914 -0.002 0.000 2.397 250 V HA 0.012 4.132 4.120 -0.001 0.000 0.262 250 V C 1.113 177.197 176.094 -0.017 0.000 1.047 250 V CA -0.045 62.249 62.300 -0.009 0.000 1.003 250 V CB 0.870 32.689 31.823 -0.007 0.000 1.037 250 V HN 0.735 nan 8.190 nan 0.000 0.480 251 V N 3.445 123.343 119.914 -0.026 0.000 2.374 251 V HA 0.095 4.215 4.120 -0.001 0.000 0.241 251 V C 0.621 176.688 176.094 -0.044 0.000 1.034 251 V CA 1.302 63.582 62.300 -0.032 0.000 1.037 251 V CB 0.082 31.882 31.823 -0.037 0.000 0.682 251 V HN 0.988 nan 8.190 nan 0.000 0.463 252 D N -1.178 119.185 120.400 -0.061 0.000 2.763 252 D HA 0.257 4.897 4.640 -0.001 0.000 0.235 252 D C 0.417 176.659 176.300 -0.096 0.000 1.334 252 D CA 0.393 54.345 54.000 -0.082 0.000 0.950 252 D CB 1.755 42.490 40.800 -0.109 0.000 1.433 252 D HN 0.221 nan 8.370 nan 0.000 0.580 253 T N 1.253 115.762 114.554 -0.075 0.000 3.040 253 T HA 0.183 4.532 4.350 -0.001 0.000 0.250 253 T C 1.101 175.759 174.700 -0.070 0.000 1.058 253 T CA -0.413 61.646 62.100 -0.067 0.000 0.988 253 T CB 0.011 68.853 68.868 -0.044 0.000 0.993 253 T HN 0.332 nan 8.240 nan 0.000 0.519 254 L N 2.657 123.831 121.223 -0.081 0.000 2.700 254 L HA 0.172 4.511 4.340 -0.001 0.000 0.276 254 L C 1.601 178.425 176.870 -0.076 0.000 1.200 254 L CA 2.150 56.950 54.840 -0.068 0.000 0.951 254 L CB -0.828 41.185 42.059 -0.076 0.000 1.226 254 L HN 0.799 nan 8.230 nan 0.000 0.489 255 G N 3.175 111.982 108.800 0.012 0.000 2.143 255 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.249 255 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.249 255 G C 1.046 176.017 174.900 0.120 0.000 0.981 255 G CA 0.607 45.780 45.100 0.121 0.000 0.665 255 G HN 0.870 nan 8.290 nan 0.000 0.528 256 A N 0.159 122.999 122.820 0.034 0.000 1.898 256 A HA 0.345 4.664 4.320 -0.001 0.000 0.216 256 A C 2.781 180.411 177.584 0.076 0.000 1.181 256 A CA 2.207 54.270 52.037 0.043 0.000 0.620 256 A CB -0.939 18.061 19.000 0.001 0.000 0.819 256 A HN 1.591 nan 8.150 nan 0.000 0.442 257 G N -0.114 108.712 108.800 0.043 0.000 2.442 257 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 257 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 257 G C 1.134 176.080 174.900 0.076 0.000 1.141 257 G CA 1.221 46.346 45.100 0.042 0.000 0.763 257 G HN 0.498 nan 8.290 nan 0.000 0.554 258 D N 0.255 120.693 120.400 0.064 0.000 2.149 258 D HA -0.062 4.578 4.640 -0.001 0.000 0.201 258 D C 2.683 178.985 176.300 0.002 0.000 0.972 258 D CA 1.355 55.366 54.000 0.018 0.000 0.835 258 D CB -0.472 40.353 40.800 0.041 0.000 0.966 258 D HN 0.221 nan 8.370 nan 0.000 0.476 259 T N 0.916 115.527 114.554 0.096 0.000 2.746 259 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 259 T C 1.744 176.455 174.700 0.018 0.000 1.039 259 T CA 0.746 62.890 62.100 0.074 0.000 1.142 259 T CB -0.474 68.495 68.868 0.168 0.000 0.866 259 T HN 0.184 nan 8.240 nan 0.000 0.444 260 F N 2.861 122.766 119.950 -0.074 0.000 2.113 260 F HA -0.134 4.392 4.527 -0.001 0.000 0.297 260 F C 2.098 177.818 175.800 -0.133 0.000 1.103 260 F CA 1.116 59.074 58.000 -0.071 0.000 1.248 260 F CB -0.378 38.614 39.000 -0.014 0.000 0.999 260 F HN 0.004 nan 8.300 nan 0.000 0.475 261 N N 1.230 119.855 118.700 -0.126 0.000 2.061 261 N HA -0.234 4.505 4.740 -0.001 0.000 0.193 261 N C 2.003 177.204 175.510 -0.515 0.000 1.030 261 N CA 1.812 54.468 53.050 -0.656 0.000 0.856 261 N CB -1.029 36.975 38.487 -0.804 0.000 1.023 261 N HN 0.480 nan 8.380 nan 0.000 0.424 262 A N 0.277 122.894 122.820 -0.338 0.000 1.930 262 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 262 A C 2.487 179.973 177.584 -0.163 0.000 1.175 262 A CA 1.617 53.498 52.037 -0.260 0.000 0.627 262 A CB -0.538 18.339 19.000 -0.206 0.000 0.815 262 A HN 0.276 nan 8.150 nan 0.000 0.443 263 S N -0.582 115.018 115.700 -0.167 0.000 2.387 263 S HA -0.076 4.394 4.470 -0.001 0.000 0.226 263 S C 1.901 176.528 174.600 0.044 0.000 1.026 263 S CA 1.203 59.377 58.200 -0.043 0.000 0.972 263 S CB -0.338 62.706 63.200 -0.260 0.000 0.814 263 S HN 0.332 nan 8.310 nan 0.000 0.477 264 V N 2.327 122.133 119.914 -0.180 0.000 2.237 264 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 264 V C 2.096 178.151 176.094 -0.066 0.000 1.046 264 V CA 1.663 63.904 62.300 -0.097 0.000 1.007 264 V CB -0.701 31.055 31.823 -0.112 0.000 0.638 264 V HN 0.409 nan 8.190 nan 0.000 0.445 265 I N -0.668 119.821 120.570 -0.135 0.000 2.113 265 I HA -0.363 3.806 4.170 -0.001 0.000 0.242 265 I C 2.307 178.107 176.117 -0.529 0.000 1.057 265 I CA 2.356 63.330 61.300 -0.544 0.000 1.314 265 I CB -0.506 37.123 38.000 -0.618 0.000 1.022 265 I HN 0.343 nan 8.210 nan 0.000 0.408 266 F N 0.895 120.639 119.950 -0.344 0.000 2.069 266 F HA -0.292 4.235 4.527 -0.001 0.000 0.298 266 F C 2.871 178.565 175.800 -0.177 0.000 1.113 266 F CA 2.006 59.873 58.000 -0.222 0.000 1.214 266 F CB -0.654 38.308 39.000 -0.064 0.000 0.978 266 F HN 0.030 nan 8.300 nan 0.000 0.474 267 S N 0.354 115.963 115.700 -0.152 0.000 2.356 267 S HA -0.186 4.283 4.470 -0.001 0.000 0.223 267 S C 2.233 176.682 174.600 -0.252 0.000 1.032 267 S CA 1.663 59.696 58.200 -0.278 0.000 1.005 267 S CB -0.675 62.481 63.200 -0.073 0.000 0.867 267 S HN 0.447 nan 8.310 nan 0.000 0.449 268 L N 1.665 122.792 121.223 -0.159 0.000 2.042 268 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 268 L C 2.887 179.738 176.870 -0.032 0.000 1.076 268 L CA 1.673 56.487 54.840 -0.044 0.000 0.749 268 L CB -0.810 41.307 42.059 0.097 0.000 0.893 268 L HN 0.554 nan 8.230 nan 0.000 0.432 269 S N -1.190 114.381 115.700 -0.215 0.000 2.453 269 S HA -0.143 4.326 4.470 -0.001 0.000 0.231 269 S C 1.712 176.221 174.600 -0.151 0.000 1.005 269 S CA 0.523 58.679 58.200 -0.073 0.000 0.949 269 S CB -0.124 62.965 63.200 -0.184 0.000 0.774 269 S HN 0.415 nan 8.310 nan 0.000 0.510 270 Q N 0.666 120.268 119.800 -0.329 0.000 2.365 270 Q HA 0.229 4.569 4.340 -0.001 0.000 0.203 270 Q C 1.289 177.187 176.000 -0.170 0.000 0.929 270 Q CA 0.579 56.192 55.803 -0.318 0.000 0.948 270 Q CB -0.064 28.363 28.738 -0.519 0.000 1.043 270 Q HN 0.820 nan 8.270 nan 0.000 0.505 271 G N 1.862 110.606 108.800 -0.093 0.000 2.160 271 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.251 271 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.251 271 G C 0.084 174.950 174.900 -0.056 0.000 1.008 271 G CA -0.017 45.057 45.100 -0.043 0.000 0.724 271 G HN 0.086 nan 8.290 nan 0.000 0.514 272 R N 0.583 121.031 120.500 -0.087 0.000 2.577 272 R HA 0.595 4.934 4.340 -0.001 0.000 0.269 272 R C 1.223 177.509 176.300 -0.023 0.000 1.084 272 R CA 0.036 56.092 56.100 -0.074 0.000 1.163 272 R CB 0.409 30.639 30.300 -0.117 0.000 1.100 272 R HN 0.714 nan 8.270 nan 0.000 0.547 273 S N -0.932 114.763 115.700 -0.009 0.000 2.593 273 S HA 0.056 4.525 4.470 -0.001 0.000 0.269 273 S C 1.513 176.132 174.600 0.031 0.000 1.334 273 S CA -0.794 57.416 58.200 0.016 0.000 1.015 273 S CB 0.830 64.041 63.200 0.018 0.000 0.912 273 S HN 0.262 nan 8.310 nan 0.000 0.541 274 V N 1.702 121.644 119.914 0.047 0.000 2.370 274 V HA -0.231 3.888 4.120 -0.001 0.000 0.252 274 V C 2.900 179.036 176.094 0.069 0.000 1.068 274 V CA 2.497 64.834 62.300 0.061 0.000 1.061 274 V CB -1.328 30.534 31.823 0.064 0.000 0.656 274 V HN 1.011 nan 8.190 nan 0.000 0.455 275 Q N 0.552 120.389 119.800 0.062 0.000 2.083 275 Q HA -0.173 4.166 4.340 -0.001 0.000 0.198 275 Q C 2.026 178.075 176.000 0.082 0.000 0.969 275 Q CA 1.902 57.750 55.803 0.074 0.000 0.838 275 Q CB -0.330 28.447 28.738 0.064 0.000 0.900 275 Q HN 0.698 nan 8.270 nan 0.000 0.436 276 E N -0.090 120.147 120.200 0.061 0.000 2.110 276 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 276 E C 1.846 178.496 176.600 0.084 0.000 0.988 276 E CA 1.117 57.551 56.400 0.057 0.000 0.804 276 E CB -0.212 29.494 29.700 0.009 0.000 0.745 276 E HN 0.527 nan 8.360 nan 0.000 0.458 277 A N 0.930 123.793 122.820 0.072 0.000 1.929 277 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 277 A C 2.140 179.784 177.584 0.099 0.000 1.176 277 A CA 0.636 52.727 52.037 0.090 0.000 0.628 277 A CB -0.448 18.579 19.000 0.045 0.000 0.816 277 A HN 0.143 nan 8.150 nan 0.000 0.444 278 L N -0.871 120.421 121.223 0.114 0.000 2.012 278 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 278 L C 2.860 179.858 176.870 0.213 0.000 1.073 278 L CA 2.013 56.956 54.840 0.172 0.000 0.748 278 L CB -0.419 41.748 42.059 0.179 0.000 0.891 278 L HN 0.520 nan 8.230 nan 0.000 0.431 279 R N -0.474 120.147 120.500 0.202 0.000 2.070 279 R HA -0.253 4.087 4.340 -0.001 0.000 0.232 279 R C 2.422 178.833 176.300 0.184 0.000 1.138 279 R CA 1.999 58.251 56.100 0.254 0.000 0.936 279 R CB -0.547 29.887 30.300 0.224 0.000 0.839 279 R HN 0.163 nan 8.270 nan 0.000 0.429 280 F N 1.080 121.025 119.950 -0.008 0.000 2.120 280 F HA -0.122 4.404 4.527 -0.001 0.000 0.300 280 F C 2.033 177.801 175.800 -0.054 0.000 1.095 280 F CA 1.971 59.933 58.000 -0.063 0.000 1.249 280 F CB -0.923 38.055 39.000 -0.037 0.000 0.995 280 F HN 0.187 nan 8.300 nan 0.000 0.480 281 G N -0.661 108.110 108.800 -0.050 0.000 2.459 281 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.217 281 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.217 281 G C 1.833 176.783 174.900 0.083 0.000 1.183 281 G CA 1.189 46.164 45.100 -0.208 0.000 0.776 281 G HN 0.513 nan 8.290 nan 0.000 0.552 282 C N 0.143 119.614 119.300 0.285 0.000 2.429 282 C HA -0.051 4.408 4.460 -0.001 0.000 0.277 282 C C 2.992 178.104 174.990 0.204 0.000 1.262 282 C CA 1.104 60.357 59.018 0.391 0.000 1.733 282 C CB -1.036 27.033 27.740 0.549 0.000 2.010 282 C HN 0.545 nan 8.230 nan 0.000 0.483 283 Q N 0.033 119.693 119.800 -0.233 0.000 2.061 283 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 283 Q C 2.347 178.156 176.000 -0.318 0.000 0.984 283 Q CA 1.748 57.196 55.803 -0.593 0.000 0.846 283 Q CB -0.238 28.053 28.738 -0.744 0.000 0.902 283 Q HN 0.598 nan 8.270 nan 0.000 0.421 284 V N 0.672 120.352 119.914 -0.390 0.000 2.323 284 V HA -0.227 3.893 4.120 -0.001 0.000 0.244 284 V C 2.228 178.243 176.094 -0.132 0.000 1.041 284 V CA 1.736 63.833 62.300 -0.337 0.000 1.025 284 V CB -0.985 30.518 31.823 -0.533 0.000 0.656 284 V HN 0.393 nan 8.190 nan 0.000 0.451 285 A N 0.642 123.438 122.820 -0.041 0.000 1.933 285 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 285 A C 2.398 180.007 177.584 0.043 0.000 1.175 285 A CA 1.943 54.010 52.037 0.050 0.000 0.628 285 A CB -1.208 17.889 19.000 0.163 0.000 0.814 285 A HN 0.527 nan 8.150 nan 0.000 0.444 286 G N -0.319 108.522 108.800 0.068 0.000 2.421 286 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.216 286 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.216 286 G C 1.644 176.567 174.900 0.038 0.000 1.171 286 G CA 1.270 46.423 45.100 0.088 0.000 0.775 286 G HN 0.582 nan 8.290 nan 0.000 0.543 287 K N 0.456 120.855 120.400 -0.001 0.000 2.063 287 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 287 K C 2.448 179.031 176.600 -0.027 0.000 1.048 287 K CA 1.484 57.760 56.287 -0.020 0.000 0.928 287 K CB -0.110 32.358 32.500 -0.053 0.000 0.713 287 K HN 0.177 nan 8.250 nan 0.000 0.442 288 K N 0.687 121.066 120.400 -0.034 0.000 2.097 288 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 288 K C 1.799 178.353 176.600 -0.078 0.000 1.049 288 K CA 1.596 57.848 56.287 -0.058 0.000 0.933 288 K CB -0.506 31.968 32.500 -0.044 0.000 0.717 288 K HN 0.299 nan 8.250 nan 0.000 0.442 289 C N 0.393 119.665 119.300 -0.047 0.000 2.419 289 C HA -0.037 4.422 4.460 -0.001 0.000 0.283 289 C C 2.280 177.246 174.990 -0.041 0.000 1.373 289 C CA 1.034 60.025 59.018 -0.046 0.000 1.781 289 C CB -1.229 26.501 27.740 -0.016 0.000 1.886 289 C HN 0.645 nan 8.230 nan 0.000 0.520 290 G N -0.900 107.882 108.800 -0.031 0.000 3.141 290 G HA2 0.403 4.362 3.960 -0.001 0.000 0.218 290 G HA3 0.403 4.362 3.960 -0.001 0.000 0.218 290 G C 0.225 175.103 174.900 -0.036 0.000 1.170 290 G CA 0.086 45.171 45.100 -0.025 0.000 0.769 290 G HN 0.438 nan 8.290 nan 0.000 0.546 291 L N -0.584 120.603 121.223 -0.059 0.000 2.354 291 L HA 0.475 4.814 4.340 -0.001 0.000 0.264 291 L C -0.411 176.401 176.870 -0.098 0.000 1.008 291 L CA -1.267 53.532 54.840 -0.067 0.000 0.819 291 L CB 2.214 44.234 42.059 -0.065 0.000 1.339 291 L HN -0.129 nan 8.230 nan 0.000 0.420 292 Q N 1.147 120.897 119.800 -0.083 0.000 2.295 292 Q HA 0.519 4.859 4.340 -0.001 0.000 0.259 292 Q C 0.381 176.300 176.000 -0.136 0.000 0.976 292 Q CA 1.091 56.836 55.803 -0.097 0.000 0.923 292 Q CB 1.009 29.713 28.738 -0.057 0.000 1.185 292 Q HN 0.748 nan 8.270 nan 0.000 0.410 293 G N 2.884 111.547 108.800 -0.229 0.000 2.552 293 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.265 293 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.265 293 G C -0.037 174.559 174.900 -0.506 0.000 1.234 293 G CA 0.198 45.088 45.100 -0.349 0.000 0.944 293 G HN 0.648 nan 8.290 nan 0.000 0.568 294 F N 0.743 120.671 119.950 -0.036 0.000 2.682 294 F HA 0.289 4.815 4.527 -0.001 0.000 0.308 294 F C 2.038 177.811 175.800 -0.046 0.000 1.093 294 F CA 0.485 58.456 58.000 -0.047 0.000 1.244 294 F CB 0.283 39.248 39.000 -0.058 0.000 1.052 294 F HN 0.354 nan 8.300 nan 0.000 0.573 295 D N 0.734 121.184 120.400 0.083 0.000 2.137 295 D HA -0.177 4.462 4.640 -0.001 0.000 0.189 295 D C 2.356 178.674 176.300 0.030 0.000 0.998 295 D CA 1.886 55.915 54.000 0.048 0.000 0.839 295 D CB -0.481 40.330 40.800 0.018 0.000 0.962 295 D HN 0.271 nan 8.370 nan 0.000 0.446 296 G N 0.007 108.814 108.800 0.010 0.000 3.448 296 G HA2 0.133 4.092 3.960 -0.001 0.000 0.261 296 G HA3 0.133 4.092 3.960 -0.001 0.000 0.261 296 G C 1.475 176.374 174.900 -0.002 0.000 1.173 296 G CA 0.048 45.149 45.100 0.002 0.000 0.835 296 G HN 0.441 nan 8.290 nan 0.000 0.534 297 I N -0.557 120.019 120.570 0.009 0.000 2.756 297 I HA 0.059 4.228 4.170 -0.001 0.000 0.262 297 I C 1.421 177.525 176.117 -0.022 0.000 1.225 297 I CA -0.044 61.252 61.300 -0.007 0.000 1.472 297 I CB -0.934 37.077 38.000 0.018 0.000 1.094 297 I HN 0.074 nan 8.210 nan 0.000 0.454 298 V N 0.000 119.907 119.914 -0.011 0.000 2.409 298 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 298 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 298 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556