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 3py6_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPRNCLRFTL LGCGSSPGVP RINGDWGKCD PKNPKNRRRR ASLLVERYDA DATA SEQUENCE EGNNTVVVID TGPDFRMQMI DSGVHMLDAA VYTHPHADHI HGIDDLRTYV DATA SEQUENCE VDNGRLMDVY ANRLTRNRLY DTFGYCFETP VGSSYPPILS MHDIAPETPF DATA SEQUENCE SIEGAGGAIR FEPFSQVHGD IESLGFRIGS VVYCTDVSAF PEQSLQYIKD DATA SEQUENCE ADVLIIGALQ YRPHPSHFSL GEALEWIEKL SPKRAILTHM HVPLDYETVM DATA SEQUENCE RETPHHVEPG YDGLRFEVAV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.459 174.600 -0.236 0.000 1.055 3 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 3 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 4 P HA 0.631 nan 4.420 nan 0.000 0.274 4 P C -0.900 176.146 177.300 -0.424 0.000 1.231 4 P CA -0.527 62.221 63.100 -0.586 0.000 0.790 4 P CB 0.373 31.369 31.700 -1.173 0.000 0.951 5 R N 1.690 122.069 120.500 -0.202 0.000 2.668 5 R HA 0.297 4.660 4.340 0.037 0.000 0.272 5 R C -0.582 175.717 176.300 -0.001 0.000 1.019 5 R CA -0.810 55.264 56.100 -0.042 0.000 0.894 5 R CB 1.108 31.390 30.300 -0.029 0.000 1.228 5 R HN 0.462 nan 8.270 nan 0.000 0.460 6 N N 0.133 118.860 118.700 0.045 0.000 2.705 6 N HA -0.182 4.581 4.740 0.037 0.000 0.255 6 N C -0.374 175.156 175.510 0.033 0.000 1.008 6 N CA 1.399 54.469 53.050 0.034 0.000 0.742 6 N CB -1.223 37.273 38.487 0.017 0.000 0.906 6 N HN 0.803 nan 8.380 nan 0.000 0.541 7 C N -2.848 116.486 119.300 0.056 0.000 3.312 7 C HA 0.686 5.168 4.460 0.037 0.000 0.332 7 C C -0.155 174.862 174.990 0.045 0.000 1.340 7 C CA -1.368 57.679 59.018 0.047 0.000 1.265 7 C CB 1.159 28.915 27.740 0.027 0.000 1.563 7 C HN 0.231 nan 8.230 nan 0.000 0.471 8 L N 1.819 123.047 121.223 0.009 0.000 2.334 8 L HA 0.689 5.051 4.340 0.037 0.000 0.277 8 L C 0.313 177.098 176.870 -0.142 0.000 1.075 8 L CA -0.242 54.526 54.840 -0.120 0.000 0.804 8 L CB 1.081 43.068 42.059 -0.120 0.000 1.174 8 L HN 0.837 nan 8.230 nan 0.000 0.438 9 R N 2.206 122.516 120.500 -0.318 0.000 2.561 9 R HA 0.571 4.933 4.340 0.037 0.000 0.297 9 R C -1.769 174.164 176.300 -0.612 0.000 0.969 9 R CA -0.489 55.436 56.100 -0.292 0.000 0.879 9 R CB 1.371 31.628 30.300 -0.072 0.000 1.178 9 R HN 0.344 nan 8.270 nan 0.000 0.445 10 F N 1.423 121.051 119.950 -0.535 0.000 2.495 10 F HA 0.427 4.976 4.527 0.037 0.000 0.327 10 F C -0.081 175.431 175.800 -0.479 0.000 1.103 10 F CA -0.540 57.109 58.000 -0.586 0.000 0.949 10 F CB 2.745 41.182 39.000 -0.938 0.000 1.142 10 F HN 0.298 nan 8.300 nan 0.000 0.457 11 T N 4.184 118.666 114.554 -0.119 0.000 2.840 11 T HA 0.302 4.674 4.350 0.037 0.000 0.287 11 T C -0.840 173.847 174.700 -0.021 0.000 0.991 11 T CA -0.482 61.578 62.100 -0.067 0.000 0.964 11 T CB 1.346 70.180 68.868 -0.057 0.000 0.954 11 T HN 0.330 nan 8.240 nan 0.000 0.438 12 L N 5.023 126.249 121.223 0.005 0.000 2.462 12 L HA 0.301 4.663 4.340 0.037 0.000 0.283 12 L C 1.078 177.965 176.870 0.028 0.000 1.166 12 L CA 0.125 54.985 54.840 0.033 0.000 0.964 12 L CB -0.608 41.475 42.059 0.040 0.000 1.294 12 L HN 0.736 nan 8.230 nan 0.000 0.449 13 L N 3.333 124.577 121.223 0.034 0.000 2.093 13 L HA 0.115 4.477 4.340 0.037 0.000 0.208 13 L C 1.137 178.042 176.870 0.059 0.000 1.085 13 L CA 0.870 55.738 54.840 0.046 0.000 0.755 13 L CB -0.458 41.637 42.059 0.059 0.000 0.904 13 L HN 0.746 nan 8.230 nan 0.000 0.435 14 G N -2.086 106.755 108.800 0.069 0.000 2.746 14 G HA2 0.403 4.386 3.960 0.037 0.000 0.297 14 G HA3 0.403 4.386 3.960 0.037 0.000 0.297 14 G C -0.540 174.411 174.900 0.086 0.000 1.426 14 G CA -0.105 45.032 45.100 0.063 0.000 0.989 14 G HN 0.114 nan 8.290 nan 0.000 0.520 15 C N 0.642 119.985 119.300 0.071 0.000 3.512 15 C HA 0.682 5.164 4.460 0.037 0.000 0.276 15 C C 1.086 176.096 174.990 0.032 0.000 1.592 15 C CA 0.011 59.084 59.018 0.091 0.000 1.803 15 C CB -0.223 27.591 27.740 0.124 0.000 2.996 15 C HN 0.941 nan 8.230 nan 0.000 0.590 16 G N 1.682 110.455 108.800 -0.045 0.000 2.502 16 G HA2 0.527 4.509 3.960 0.037 0.000 0.305 16 G HA3 0.527 4.509 3.960 0.037 0.000 0.305 16 G C 0.114 174.794 174.900 -0.367 0.000 1.190 16 G CA 0.436 45.465 45.100 -0.117 0.000 0.933 16 G HN 0.772 nan 8.290 nan 0.000 0.503 17 S N -0.853 114.645 115.700 -0.336 0.000 2.626 17 S HA 0.177 4.669 4.470 0.037 0.000 0.257 17 S C 1.969 176.353 174.600 -0.359 0.000 1.288 17 S CA 0.423 58.314 58.200 -0.514 0.000 0.980 17 S CB 1.067 64.140 63.200 -0.211 0.000 0.975 17 S HN 1.272 nan 8.310 nan 0.000 0.577 18 S N 0.782 116.352 115.700 -0.216 0.000 2.400 18 S HA -0.042 4.450 4.470 0.037 0.000 0.232 18 S C -0.681 173.877 174.600 -0.069 0.000 1.025 18 S CA 1.093 59.242 58.200 -0.085 0.000 0.993 18 S CB -1.780 61.442 63.200 0.036 0.000 0.808 18 S HN 0.784 nan 8.310 nan 0.000 0.478 19 P HA 0.319 nan 4.420 nan 0.000 0.261 19 P C 0.972 178.247 177.300 -0.043 0.000 1.268 19 P CA 0.683 63.770 63.100 -0.022 0.000 0.833 19 P CB -0.404 31.309 31.700 0.021 0.000 1.231 20 G N -0.342 108.420 108.800 -0.064 0.000 2.829 20 G HA2 -0.117 3.865 3.960 0.037 0.000 0.628 20 G HA3 -0.117 3.865 3.960 0.037 0.000 0.628 20 G C -1.042 173.801 174.900 -0.096 0.000 1.412 20 G CA -0.460 44.590 45.100 -0.084 0.000 0.864 20 G HN 0.122 nan 8.290 nan 0.000 0.544 21 V N 2.751 122.577 119.914 -0.146 0.000 2.483 21 V HA 0.613 4.756 4.120 0.037 0.000 0.297 21 V C -1.568 174.220 176.094 -0.510 0.000 1.027 21 V CA -0.817 61.330 62.300 -0.255 0.000 0.855 21 V CB 2.070 33.827 31.823 -0.111 0.000 0.995 21 V HN 0.854 nan 8.190 nan 0.000 0.424 22 P HA 0.267 nan 4.420 nan 0.000 0.273 22 P C -0.267 176.792 177.300 -0.402 0.000 1.250 22 P CA -0.476 62.110 63.100 -0.858 0.000 0.793 22 P CB 0.905 31.741 31.700 -1.440 0.000 1.011 23 R N 0.383 120.730 120.500 -0.255 0.000 2.863 23 R HA 0.132 4.494 4.340 0.037 0.000 0.273 23 R C 1.682 177.905 176.300 -0.129 0.000 1.057 23 R CA -0.406 55.618 56.100 -0.127 0.000 1.191 23 R CB -0.273 29.996 30.300 -0.051 0.000 1.104 23 R HN 0.478 nan 8.270 nan 0.000 0.519 24 I N 1.662 122.189 120.570 -0.071 0.000 2.423 24 I HA -0.293 3.899 4.170 0.037 0.000 0.254 24 I C 1.305 177.398 176.117 -0.039 0.000 1.151 24 I CA 1.556 62.825 61.300 -0.051 0.000 1.421 24 I CB -0.141 37.846 38.000 -0.022 0.000 1.079 24 I HN 0.633 nan 8.210 nan 0.000 0.431 25 N N 0.973 119.654 118.700 -0.032 0.000 2.370 25 N HA 0.057 4.820 4.740 0.037 0.000 0.198 25 N C 1.226 176.730 175.510 -0.010 0.000 1.156 25 N CA 0.809 53.852 53.050 -0.011 0.000 0.839 25 N CB -0.052 38.437 38.487 0.003 0.000 0.989 25 N HN 0.383 nan 8.380 nan 0.000 0.468 26 G N -0.049 108.720 108.800 -0.052 0.000 2.143 26 G HA2 -0.302 3.680 3.960 0.037 0.000 0.249 26 G HA3 -0.302 3.680 3.960 0.037 0.000 0.249 26 G C -0.512 174.371 174.900 -0.029 0.000 0.981 26 G CA 0.189 45.264 45.100 -0.041 0.000 0.665 26 G HN 0.635 nan 8.290 nan 0.000 0.528 27 D N -0.472 119.890 120.400 -0.063 0.000 2.338 27 D HA 0.357 5.019 4.640 0.037 0.000 0.255 27 D C 0.927 177.177 176.300 -0.083 0.000 1.237 27 D CA -0.522 53.475 54.000 -0.005 0.000 0.883 27 D CB 0.051 40.849 40.800 -0.003 0.000 1.087 27 D HN 0.313 nan 8.370 nan 0.000 0.485 28 W N 3.632 124.928 121.300 -0.006 0.000 3.290 28 W HA 0.259 4.931 4.660 0.021 0.000 0.287 28 W C 1.851 178.353 176.519 -0.028 0.000 1.288 28 W CA 0.367 57.706 57.345 -0.011 0.000 1.725 28 W CB -0.086 29.375 29.460 0.001 0.000 1.103 28 W HN 0.747 nan 8.180 nan 0.000 0.670 29 G N 1.409 110.295 108.800 0.143 0.000 2.591 29 G HA2 -0.378 3.604 3.960 0.037 0.000 0.298 29 G HA3 -0.378 3.604 3.960 0.037 0.000 0.298 29 G C 1.114 176.080 174.900 0.109 0.000 1.195 29 G CA 0.898 46.039 45.100 0.069 0.000 0.989 29 G HN 0.121 nan 8.290 nan 0.000 0.551 30 K N 0.244 120.702 120.400 0.097 0.000 2.387 30 K HA 0.264 4.607 4.320 0.037 0.000 0.198 30 K C 0.684 177.356 176.600 0.120 0.000 1.022 30 K CA 0.222 56.572 56.287 0.105 0.000 1.128 30 K CB -0.103 32.467 32.500 0.117 0.000 0.853 30 K HN 0.456 nan 8.250 nan 0.000 0.523 31 C N 2.323 121.723 119.300 0.165 0.000 2.601 31 C HA 0.122 4.604 4.460 0.037 0.000 0.409 31 C C 0.849 175.896 174.990 0.095 0.000 1.293 31 C CA -1.106 58.024 59.018 0.187 0.000 2.101 31 C CB 0.171 28.105 27.740 0.323 0.000 2.639 31 C HN 0.377 nan 8.230 nan 0.000 0.592 32 D N 3.852 124.265 120.400 0.023 0.000 2.363 32 D HA 0.103 4.765 4.640 0.037 0.000 0.263 32 D C -1.373 174.735 176.300 -0.321 0.000 1.258 32 D CA -1.534 52.401 54.000 -0.109 0.000 0.907 32 D CB 0.877 41.645 40.800 -0.053 0.000 1.107 32 D HN 0.297 nan 8.370 nan 0.000 0.495 33 P HA -0.059 nan 4.420 nan 0.000 0.230 33 P C 0.867 177.697 177.300 -0.783 0.000 1.158 33 P CA 1.077 63.321 63.100 -1.426 0.000 0.769 33 P CB 0.070 30.788 31.700 -1.638 0.000 0.807 34 K N -0.618 119.536 120.400 -0.411 0.000 2.365 34 K HA -0.007 4.335 4.320 0.037 0.000 0.197 34 K C 1.021 177.525 176.600 -0.160 0.000 1.042 34 K CA 0.570 56.716 56.287 -0.235 0.000 0.987 34 K CB -0.930 31.473 32.500 -0.161 0.000 0.779 34 K HN 0.107 nan 8.250 nan 0.000 0.484 35 N N 0.917 119.527 118.700 -0.150 0.000 2.420 35 N HA 0.180 4.942 4.740 0.037 0.000 0.249 35 N C -2.323 173.149 175.510 -0.064 0.000 1.033 35 N CA -2.473 50.522 53.050 -0.093 0.000 0.944 35 N CB 1.778 40.233 38.487 -0.053 0.000 1.113 35 N HN -0.121 nan 8.380 nan 0.000 0.502 36 P HA -0.101 nan 4.420 nan 0.000 0.219 36 P C 0.650 177.945 177.300 -0.009 0.000 1.146 36 P CA 1.305 64.400 63.100 -0.009 0.000 0.808 36 P CB 0.358 32.037 31.700 -0.035 0.000 0.779 37 K N -0.945 119.371 120.400 -0.139 0.000 2.360 37 K HA -0.063 4.279 4.320 0.037 0.000 0.201 37 K C 1.287 177.893 176.600 0.009 0.000 1.046 37 K CA 0.754 56.924 56.287 -0.196 0.000 0.945 37 K CB -0.374 31.684 32.500 -0.737 0.000 0.750 37 K HN 0.153 nan 8.250 nan 0.000 0.464 38 N N 0.951 119.717 118.700 0.112 0.000 2.467 38 N HA -0.065 4.698 4.740 0.037 0.000 0.184 38 N C 0.192 175.895 175.510 0.322 0.000 1.106 38 N CA 0.324 53.529 53.050 0.258 0.000 0.892 38 N CB 0.168 38.853 38.487 0.329 0.000 0.969 38 N HN 0.107 nan 8.380 nan 0.000 0.454 39 R N 1.581 122.252 120.500 0.286 0.000 2.248 39 R HA 0.175 4.537 4.340 0.037 0.000 0.328 39 R C -0.573 175.774 176.300 0.078 0.000 1.067 39 R CA -0.074 56.126 56.100 0.167 0.000 0.924 39 R CB 0.315 30.733 30.300 0.197 0.000 1.013 39 R HN -0.038 nan 8.270 nan 0.000 0.454 40 R N 4.285 124.791 120.500 0.010 0.000 2.439 40 R HA 0.326 4.689 4.340 0.037 0.000 0.310 40 R C -0.358 175.929 176.300 -0.022 0.000 0.955 40 R CA -0.883 55.227 56.100 0.016 0.000 0.853 40 R CB 2.317 32.629 30.300 0.021 0.000 1.171 40 R HN 0.488 nan 8.270 nan 0.000 0.449 41 R N 1.360 121.859 120.500 -0.002 0.000 2.583 41 R HA 0.299 4.661 4.340 0.037 0.000 0.268 41 R C 0.046 176.324 176.300 -0.038 0.000 1.101 41 R CA -0.808 55.284 56.100 -0.013 0.000 1.180 41 R CB 0.529 30.839 30.300 0.016 0.000 1.128 41 R HN 0.187 nan 8.270 nan 0.000 0.568 42 R N 0.436 120.903 120.500 -0.056 0.000 2.641 42 R HA 0.174 4.536 4.340 0.037 0.000 0.269 42 R C -0.447 175.798 176.300 -0.090 0.000 1.074 42 R CA 0.020 56.048 56.100 -0.120 0.000 1.133 42 R CB 0.487 30.704 30.300 -0.138 0.000 1.029 42 R HN 0.722 nan 8.270 nan 0.000 0.488 43 A N 1.336 124.072 122.820 -0.140 0.000 2.492 43 A HA 0.412 4.755 4.320 0.037 0.000 0.254 43 A C -0.119 177.541 177.584 0.127 0.000 1.091 43 A CA 0.396 52.463 52.037 0.051 0.000 0.768 43 A CB 0.133 19.268 19.000 0.226 0.000 1.028 43 A HN 0.489 nan 8.150 nan 0.000 0.498 44 S N 1.318 117.120 115.700 0.169 0.000 2.552 44 S HA 0.581 5.073 4.470 0.037 0.000 0.272 44 S C -1.842 172.770 174.600 0.021 0.000 1.150 44 S CA -0.514 57.753 58.200 0.112 0.000 0.849 44 S CB 1.047 64.289 63.200 0.070 0.000 1.113 44 S HN 1.373 nan 8.310 nan 0.000 0.458 45 L N 3.568 124.701 121.223 -0.150 0.000 2.410 45 L HA 0.785 5.148 4.340 0.037 0.000 0.270 45 L C -1.510 175.264 176.870 -0.160 0.000 0.983 45 L CA -0.578 54.120 54.840 -0.236 0.000 0.822 45 L CB 1.696 43.367 42.059 -0.647 0.000 1.285 45 L HN 0.724 nan 8.230 nan 0.000 0.409 46 L N 5.544 126.705 121.223 -0.103 0.000 2.289 46 L HA 0.706 5.068 4.340 0.037 0.000 0.285 46 L C -1.013 175.738 176.870 -0.198 0.000 1.049 46 L CA -0.109 54.659 54.840 -0.120 0.000 0.804 46 L CB 1.673 43.678 42.059 -0.089 0.000 1.195 46 L HN 0.427 nan 8.230 nan 0.000 0.428 47 V N 4.815 124.576 119.914 -0.254 0.000 2.407 47 V HA 0.521 4.663 4.120 0.037 0.000 0.291 47 V C -0.498 175.348 176.094 -0.414 0.000 1.018 47 V CA -0.683 61.343 62.300 -0.457 0.000 0.842 47 V CB 1.494 33.128 31.823 -0.316 0.000 0.996 47 V HN 0.787 nan 8.190 nan 0.000 0.426 48 E N 3.427 123.325 120.200 -0.503 0.000 2.288 48 E HA 0.648 5.021 4.350 0.037 0.000 0.268 48 E C -0.816 175.556 176.600 -0.379 0.000 0.885 48 E CA -0.999 55.164 56.400 -0.395 0.000 0.767 48 E CB 3.099 32.614 29.700 -0.308 0.000 1.220 48 E HN 0.525 nan 8.360 nan 0.000 0.427 49 R N 2.454 122.737 120.500 -0.363 0.000 2.480 49 R HA 0.343 4.705 4.340 0.037 0.000 0.306 49 R C -1.604 174.507 176.300 -0.316 0.000 0.958 49 R CA -0.478 55.473 56.100 -0.248 0.000 0.861 49 R CB 0.742 30.924 30.300 -0.197 0.000 1.171 49 R HN 0.506 nan 8.270 nan 0.000 0.445 50 Y N 2.787 123.018 120.300 -0.115 0.000 2.341 50 Y HA 0.170 4.742 4.550 0.037 0.000 0.337 50 Y C 0.461 176.323 175.900 -0.063 0.000 1.014 50 Y CA -0.550 57.500 58.100 -0.084 0.000 1.111 50 Y CB 1.363 39.776 38.460 -0.078 0.000 1.194 50 Y HN 0.725 nan 8.280 nan 0.000 0.462 51 D N 1.124 121.572 120.400 0.079 0.000 2.469 51 D HA 0.251 4.914 4.640 0.037 0.000 0.278 51 D C 1.088 177.423 176.300 0.057 0.000 1.231 51 D CA -0.186 53.841 54.000 0.045 0.000 1.075 51 D CB 0.316 41.121 40.800 0.009 0.000 1.121 51 D HN 0.491 nan 8.370 nan 0.000 0.571 52 A N -0.942 121.897 122.820 0.031 0.000 2.067 52 A HA -0.106 4.236 4.320 0.037 0.000 0.219 52 A C 1.546 179.145 177.584 0.025 0.000 1.158 52 A CA 0.991 53.042 52.037 0.023 0.000 0.661 52 A CB -0.465 18.543 19.000 0.013 0.000 0.801 52 A HN 0.486 nan 8.150 nan 0.000 0.452 53 E N -1.332 118.886 120.200 0.031 0.000 2.481 53 E HA 0.236 4.608 4.350 0.037 0.000 0.198 53 E C 1.086 177.717 176.600 0.051 0.000 1.027 53 E CA 0.568 56.986 56.400 0.030 0.000 0.900 53 E CB 0.012 29.724 29.700 0.020 0.000 0.993 53 E HN 0.738 nan 8.360 nan 0.000 0.482 54 G N 2.051 110.906 108.800 0.092 0.000 2.143 54 G HA2 -0.238 3.744 3.960 0.037 0.000 0.249 54 G HA3 -0.238 3.744 3.960 0.037 0.000 0.249 54 G C 0.119 175.135 174.900 0.193 0.000 0.981 54 G CA -0.138 45.071 45.100 0.183 0.000 0.665 54 G HN 0.174 nan 8.290 nan 0.000 0.528 55 N N 1.492 120.237 118.700 0.075 0.000 2.518 55 N HA 0.332 5.094 4.740 0.037 0.000 0.266 55 N C 0.009 175.434 175.510 -0.141 0.000 1.196 55 N CA 0.508 53.549 53.050 -0.016 0.000 0.947 55 N CB 0.769 39.241 38.487 -0.026 0.000 1.098 55 N HN 0.722 nan 8.380 nan 0.000 0.450 56 N N -0.575 117.961 118.700 -0.274 0.000 2.238 56 N HA 0.308 5.071 4.740 0.037 0.000 0.302 56 N C -1.170 174.138 175.510 -0.336 0.000 1.072 56 N CA -0.525 52.206 53.050 -0.531 0.000 0.792 56 N CB 1.017 38.877 38.487 -1.044 0.000 1.425 56 N HN 0.122 nan 8.380 nan 0.000 0.478 57 T N 0.590 114.945 114.554 -0.332 0.000 2.795 57 T HA 0.512 4.884 4.350 0.037 0.000 0.282 57 T C -0.373 174.162 174.700 -0.275 0.000 0.980 57 T CA -0.451 61.505 62.100 -0.239 0.000 1.012 57 T CB 0.848 69.606 68.868 -0.184 0.000 0.936 57 T HN 0.370 nan 8.240 nan 0.000 0.457 58 V N 3.906 123.685 119.914 -0.225 0.000 2.483 58 V HA 0.576 4.718 4.120 0.037 0.000 0.297 58 V C -0.551 175.432 176.094 -0.185 0.000 1.027 58 V CA -0.756 61.410 62.300 -0.224 0.000 0.855 58 V CB 1.845 33.537 31.823 -0.219 0.000 0.995 58 V HN 0.702 nan 8.190 nan 0.000 0.424 59 V N 5.044 124.857 119.914 -0.168 0.000 2.638 59 V HA 0.519 4.661 4.120 0.037 0.000 0.306 59 V C -0.403 175.600 176.094 -0.152 0.000 1.052 59 V CA -0.755 61.456 62.300 -0.147 0.000 0.885 59 V CB 2.267 34.048 31.823 -0.070 0.000 0.999 59 V HN 0.616 nan 8.190 nan 0.000 0.424 60 V N 6.403 126.210 119.914 -0.178 0.000 2.472 60 V HA 0.571 4.713 4.120 0.037 0.000 0.290 60 V C -0.254 175.665 176.094 -0.292 0.000 1.037 60 V CA -0.404 61.791 62.300 -0.175 0.000 0.908 60 V CB 1.651 33.430 31.823 -0.073 0.000 0.985 60 V HN 0.742 nan 8.190 nan 0.000 0.454 61 I N 6.615 127.027 120.570 -0.263 0.000 2.306 61 I HA 0.447 4.639 4.170 0.037 0.000 0.288 61 I C -0.693 175.315 176.117 -0.182 0.000 1.036 61 I CA -0.344 60.787 61.300 -0.281 0.000 1.221 61 I CB 0.525 38.376 38.000 -0.248 0.000 1.385 61 I HN 0.660 nan 8.210 nan 0.000 0.472 62 D N 3.363 123.574 120.400 -0.316 0.000 10.707 62 D HA -0.128 4.535 4.640 0.037 0.000 0.329 62 D C -0.160 175.977 176.300 -0.271 0.000 3.123 62 D CA 0.696 54.588 54.000 -0.181 0.000 2.734 62 D CB 0.017 40.938 40.800 0.202 0.000 1.209 62 D HN 0.726 nan 8.370 nan 0.000 0.938 63 T N -0.278 114.159 114.554 -0.195 0.000 3.327 63 T HA 0.628 5.000 4.350 0.037 0.000 0.373 63 T C 0.687 175.348 174.700 -0.065 0.000 1.589 63 T CA -0.054 61.792 62.100 -0.423 0.000 1.497 63 T CB 0.885 69.279 68.868 -0.790 0.000 1.032 63 T HN 0.550 nan 8.240 nan 0.000 0.640 64 G N 2.843 111.650 108.800 0.012 0.000 2.553 64 G HA2 0.487 4.469 3.960 0.037 0.000 0.278 64 G HA3 0.487 4.469 3.960 0.037 0.000 0.278 64 G C -1.125 173.842 174.900 0.112 0.000 1.349 64 G CA -1.604 43.520 45.100 0.040 0.000 1.037 64 G HN 0.362 nan 8.290 nan 0.000 0.508 65 P HA -0.031 nan 4.420 nan 0.000 0.222 65 P C 0.527 177.895 177.300 0.113 0.000 1.147 65 P CA 0.996 64.168 63.100 0.120 0.000 0.790 65 P CB 0.295 32.055 31.700 0.100 0.000 0.780 66 D N -1.417 119.043 120.400 0.101 0.000 2.340 66 D HA -0.021 4.641 4.640 0.037 0.000 0.220 66 D C 1.472 177.859 176.300 0.145 0.000 1.039 66 D CA -0.056 53.998 54.000 0.091 0.000 0.866 66 D CB -0.514 40.319 40.800 0.054 0.000 0.913 66 D HN 0.053 nan 8.370 nan 0.000 0.523 67 F N 2.830 122.793 119.950 0.022 0.000 2.091 67 F HA -0.239 4.310 4.527 0.036 0.000 0.299 67 F C 2.330 178.154 175.800 0.040 0.000 1.103 67 F CA 1.559 59.578 58.000 0.032 0.000 1.228 67 F CB -0.214 38.811 39.000 0.042 0.000 0.984 67 F HN -0.159 nan 8.300 nan 0.000 0.477 68 R N -0.024 120.398 120.500 -0.131 0.000 2.080 68 R HA -0.203 4.160 4.340 0.037 0.000 0.236 68 R C 2.338 178.547 176.300 -0.152 0.000 1.137 68 R CA 2.270 58.221 56.100 -0.248 0.000 0.943 68 R CB -0.388 29.837 30.300 -0.125 0.000 0.846 68 R HN 0.363 nan 8.270 nan 0.000 0.431 69 M N 0.194 119.759 119.600 -0.059 0.000 2.229 69 M HA -0.155 4.348 4.480 0.037 0.000 0.264 69 M C 2.300 178.590 176.300 -0.017 0.000 1.063 69 M CA 1.604 56.887 55.300 -0.028 0.000 1.114 69 M CB -0.162 32.437 32.600 -0.001 0.000 1.387 69 M HN 0.290 nan 8.290 nan 0.000 0.420 70 Q N -0.130 119.668 119.800 -0.004 0.000 2.061 70 Q HA -0.164 4.198 4.340 0.037 0.000 0.204 70 Q C 2.128 178.124 176.000 -0.008 0.000 0.984 70 Q CA 1.318 57.134 55.803 0.021 0.000 0.846 70 Q CB -0.080 28.707 28.738 0.083 0.000 0.902 70 Q HN 0.438 nan 8.270 nan 0.000 0.421 71 M N -0.050 119.501 119.600 -0.080 0.000 2.132 71 M HA -0.097 4.405 4.480 0.037 0.000 0.263 71 M C 2.221 178.518 176.300 -0.004 0.000 1.065 71 M CA 1.324 56.585 55.300 -0.066 0.000 1.122 71 M CB -0.773 31.726 32.600 -0.169 0.000 1.365 71 M HN 0.240 nan 8.290 nan 0.000 0.411 72 I N 0.538 121.096 120.570 -0.019 0.000 2.118 72 I HA -0.330 3.862 4.170 0.037 0.000 0.241 72 I C 1.830 177.976 176.117 0.050 0.000 1.070 72 I CA 1.420 62.741 61.300 0.035 0.000 1.327 72 I CB -0.553 37.444 38.000 -0.006 0.000 1.034 72 I HN 0.234 nan 8.210 nan 0.000 0.405 73 D N 0.130 120.544 120.400 0.023 0.000 2.264 73 D HA -0.118 4.544 4.640 0.037 0.000 0.208 73 D C 2.335 178.644 176.300 0.016 0.000 0.966 73 D CA 1.443 55.458 54.000 0.025 0.000 0.864 73 D CB -0.159 40.657 40.800 0.026 0.000 0.933 73 D HN 0.357 nan 8.370 nan 0.000 0.499 74 S N -0.550 115.153 115.700 0.005 0.000 2.447 74 S HA 0.022 4.514 4.470 0.037 0.000 0.233 74 S C 1.940 176.508 174.600 -0.054 0.000 1.006 74 S CA 1.183 59.374 58.200 -0.016 0.000 0.957 74 S CB -0.253 62.936 63.200 -0.019 0.000 0.773 74 S HN 0.311 nan 8.310 nan 0.000 0.507 75 G N 0.040 108.796 108.800 -0.075 0.000 2.189 75 G HA2 -0.248 3.735 3.960 0.037 0.000 0.267 75 G HA3 -0.248 3.735 3.960 0.037 0.000 0.267 75 G C 0.069 174.679 174.900 -0.482 0.000 0.975 75 G CA 0.278 45.246 45.100 -0.220 0.000 0.644 75 G HN 0.827 nan 8.290 nan 0.000 0.537 76 V N 0.422 120.170 119.914 -0.277 0.000 2.383 76 V HA 0.461 4.603 4.120 0.037 0.000 0.275 76 V C 0.826 176.864 176.094 -0.094 0.000 1.036 76 V CA -0.274 61.898 62.300 -0.212 0.000 0.889 76 V CB 1.199 32.965 31.823 -0.094 0.000 0.985 76 V HN 0.453 nan 8.190 nan 0.000 0.459 77 H N 4.766 123.861 119.070 0.043 0.000 2.542 77 H HA 0.427 5.005 4.556 0.037 0.000 0.283 77 H C 0.293 175.715 175.328 0.157 0.000 1.059 77 H CA -0.256 55.844 56.048 0.086 0.000 1.162 77 H CB 0.441 30.232 29.762 0.048 0.000 1.539 77 H HN 0.640 nan 8.280 nan 0.000 0.543 78 M N -0.187 119.515 119.600 0.170 0.000 2.618 78 M HA 0.534 5.036 4.480 0.037 0.000 0.281 78 M C -2.060 174.107 176.300 -0.222 0.000 1.267 78 M CA -1.447 53.895 55.300 0.070 0.000 0.845 78 M CB 3.133 35.754 32.600 0.035 0.000 1.732 78 M HN -0.052 nan 8.290 nan 0.000 0.461 79 L N 0.938 121.908 121.223 -0.422 0.000 2.526 79 L HA 0.469 4.831 4.340 0.037 0.000 0.263 79 L C -0.867 175.825 176.870 -0.296 0.000 0.943 79 L CA 0.171 54.697 54.840 -0.524 0.000 0.859 79 L CB 2.335 43.743 42.059 -1.085 0.000 1.313 79 L HN 0.847 nan 8.230 nan 0.000 0.406 80 D N 2.904 123.185 120.400 -0.199 0.000 2.324 80 D HA 0.433 5.096 4.640 0.037 0.000 0.212 80 D C 0.038 176.299 176.300 -0.066 0.000 0.984 80 D CA 1.024 54.958 54.000 -0.110 0.000 0.885 80 D CB 1.120 41.860 40.800 -0.100 0.000 0.996 80 D HN 0.555 nan 8.370 nan 0.000 0.505 81 A N -0.025 122.739 122.820 -0.094 0.000 2.608 81 A HA 0.666 5.008 4.320 0.037 0.000 0.292 81 A C -1.719 175.796 177.584 -0.115 0.000 1.066 81 A CA -0.337 51.679 52.037 -0.034 0.000 0.676 81 A CB 1.392 20.400 19.000 0.014 0.000 1.277 81 A HN 0.038 nan 8.150 nan 0.000 0.413 82 A N 0.283 123.048 122.820 -0.093 0.000 2.342 82 A HA 0.755 5.097 4.320 0.037 0.000 0.323 82 A C -0.975 176.418 177.584 -0.318 0.000 1.125 82 A CA -0.521 51.339 52.037 -0.295 0.000 0.785 82 A CB 1.287 20.070 19.000 -0.362 0.000 1.221 82 A HN 1.548 nan 8.150 nan 0.000 0.463 83 V N 2.458 122.051 119.914 -0.535 0.000 2.540 83 V HA 0.444 4.587 4.120 0.037 0.000 0.302 83 V C -1.323 174.447 176.094 -0.540 0.000 1.035 83 V CA -0.390 61.630 62.300 -0.466 0.000 0.873 83 V CB 1.391 32.780 31.823 -0.724 0.000 0.992 83 V HN 0.800 nan 8.190 nan 0.000 0.428 84 Y N 1.838 122.137 120.300 -0.001 0.000 2.377 84 Y HA 0.389 4.961 4.550 0.036 0.000 0.339 84 Y C 1.530 177.562 175.900 0.221 0.000 1.011 84 Y CA -0.325 57.820 58.100 0.076 0.000 1.093 84 Y CB 2.261 40.736 38.460 0.026 0.000 1.201 84 Y HN 0.782 nan 8.280 nan 0.000 0.455 85 T N -1.947 112.845 114.554 0.397 0.000 2.894 85 T HA 0.038 4.411 4.350 0.037 0.000 0.258 85 T C 0.084 174.918 174.700 0.223 0.000 1.043 85 T CA 1.384 63.684 62.100 0.333 0.000 1.141 85 T CB -0.141 68.906 68.868 0.298 0.000 0.873 85 T HN 0.804 nan 8.240 nan 0.000 0.449 86 H N -1.002 118.046 119.070 -0.036 0.000 2.984 86 H HA 0.296 4.874 4.556 0.036 0.000 0.298 86 H C -3.619 171.641 175.328 -0.115 0.000 1.378 86 H CA -1.738 54.220 56.048 -0.149 0.000 1.241 86 H CB 0.139 29.725 29.762 -0.293 0.000 1.894 86 H HN -0.032 nan 8.280 nan 0.000 0.511 87 P HA 0.298 nan 4.420 nan 0.000 0.205 87 P C -0.824 176.428 177.300 -0.081 0.000 1.858 87 P CA 0.123 63.129 63.100 -0.157 0.000 0.998 87 P CB -0.647 31.012 31.700 -0.069 0.000 1.875 88 H N 0.101 118.987 119.070 -0.308 0.000 2.529 88 H HA 0.433 5.013 4.556 0.039 0.000 0.348 88 H C 1.404 176.638 175.328 -0.157 0.000 1.152 88 H CA -0.834 55.118 56.048 -0.159 0.000 1.202 88 H CB 2.239 31.961 29.762 -0.067 0.000 1.562 88 H HN 0.082 nan 8.280 nan 0.000 0.515 89 A N 2.197 124.921 122.820 -0.160 0.000 1.915 89 A HA -0.300 4.042 4.320 0.037 0.000 0.220 89 A C 1.842 179.215 177.584 -0.352 0.000 1.198 89 A CA 2.308 53.930 52.037 -0.692 0.000 0.647 89 A CB -0.548 18.208 19.000 -0.406 0.000 0.825 89 A HN 0.934 nan 8.150 nan 0.000 0.456 90 D N -1.732 118.619 120.400 -0.081 0.000 2.378 90 D HA -0.145 4.517 4.640 0.037 0.000 0.222 90 D C 1.133 177.285 176.300 -0.246 0.000 0.980 90 D CA 1.238 55.168 54.000 -0.116 0.000 0.907 90 D CB -0.688 40.047 40.800 -0.108 0.000 0.899 90 D HN 0.761 nan 8.370 nan 0.000 0.527 91 H N -0.364 118.700 119.070 -0.010 0.000 2.827 91 H HA 0.267 4.845 4.556 0.037 0.000 0.269 91 H C 1.695 177.069 175.328 0.077 0.000 1.031 91 H CA 0.369 56.441 56.048 0.040 0.000 1.202 91 H CB 1.315 31.071 29.762 -0.009 0.000 1.511 91 H HN 0.316 nan 8.280 nan 0.000 0.517 92 I N -3.873 116.761 120.570 0.107 0.000 4.730 92 I HA 0.138 4.330 4.170 0.037 0.000 0.332 92 I C 1.065 177.248 176.117 0.111 0.000 1.299 92 I CA -0.017 61.341 61.300 0.098 0.000 1.294 92 I CB 0.020 38.055 38.000 0.058 0.000 1.317 92 I HN -0.057 nan 8.210 nan 0.000 0.457 93 H N 1.884 120.997 119.070 0.071 0.000 2.556 93 H HA 0.201 4.779 4.556 0.036 0.000 0.268 93 H C 1.856 177.189 175.328 0.010 0.000 0.996 93 H CA 0.426 56.531 56.048 0.096 0.000 1.157 93 H CB 0.468 30.337 29.762 0.178 0.000 1.355 93 H HN 0.572 nan 8.280 nan 0.000 0.597 94 G N 0.208 109.074 108.800 0.110 0.000 3.284 94 G HA2 -0.023 3.959 3.960 0.037 0.000 0.236 94 G HA3 -0.023 3.959 3.960 0.037 0.000 0.236 94 G C 1.355 176.291 174.900 0.060 0.000 1.158 94 G CA -0.299 44.876 45.100 0.124 0.000 0.774 94 G HN 0.372 nan 8.290 nan 0.000 0.545 95 I N 0.095 120.571 120.570 -0.157 0.000 2.335 95 I HA -0.197 3.995 4.170 0.037 0.000 0.251 95 I C 2.213 178.246 176.117 -0.141 0.000 1.129 95 I CA 1.667 62.826 61.300 -0.235 0.000 1.402 95 I CB 0.148 37.815 38.000 -0.555 0.000 1.069 95 I HN 0.224 nan 8.210 nan 0.000 0.424 96 D N 0.580 120.912 120.400 -0.114 0.000 2.218 96 D HA -0.231 4.431 4.640 0.037 0.000 0.204 96 D C 1.587 177.918 176.300 0.052 0.000 0.976 96 D CA 1.177 55.170 54.000 -0.011 0.000 0.853 96 D CB -0.006 40.838 40.800 0.074 0.000 0.939 96 D HN 0.334 nan 8.370 nan 0.000 0.481 97 D N -0.305 120.168 120.400 0.122 0.000 2.378 97 D HA -0.050 4.612 4.640 0.037 0.000 0.227 97 D C 1.864 178.282 176.300 0.196 0.000 1.012 97 D CA 0.149 54.228 54.000 0.131 0.000 0.905 97 D CB 0.033 40.914 40.800 0.135 0.000 0.895 97 D HN 0.389 nan 8.370 nan 0.000 0.532 98 L N 0.322 121.727 121.223 0.303 0.000 2.353 98 L HA -0.104 4.258 4.340 0.037 0.000 0.220 98 L C 2.520 179.494 176.870 0.172 0.000 1.133 98 L CA 0.512 55.564 54.840 0.353 0.000 0.798 98 L CB -0.259 41.948 42.059 0.247 0.000 0.922 98 L HN -0.039 nan 8.230 nan 0.000 0.445 99 R N 0.011 120.548 120.500 0.061 0.000 2.103 99 R HA -0.192 4.170 4.340 0.037 0.000 0.242 99 R C 2.132 178.428 176.300 -0.007 0.000 1.142 99 R CA 2.108 58.226 56.100 0.031 0.000 0.960 99 R CB -0.313 30.006 30.300 0.031 0.000 0.858 99 R HN 0.249 nan 8.270 nan 0.000 0.439 100 T N 0.184 114.668 114.554 -0.117 0.000 2.720 100 T HA -0.170 4.202 4.350 0.037 0.000 0.268 100 T C 1.331 175.953 174.700 -0.130 0.000 1.037 100 T CA 1.686 63.674 62.100 -0.186 0.000 1.144 100 T CB -0.370 68.286 68.868 -0.354 0.000 0.864 100 T HN 0.344 nan 8.240 nan 0.000 0.444 101 Y N 0.883 121.196 120.300 0.022 0.000 2.293 101 Y HA -0.025 4.547 4.550 0.037 0.000 0.291 101 Y C 2.514 178.428 175.900 0.024 0.000 1.137 101 Y CA -0.199 57.916 58.100 0.025 0.000 1.202 101 Y CB -1.090 37.395 38.460 0.043 0.000 0.990 101 Y HN 0.032 nan 8.280 nan 0.000 0.537 102 V N -1.040 118.975 119.914 0.168 0.000 2.343 102 V HA -0.251 3.891 4.120 0.037 0.000 0.247 102 V C 2.232 178.368 176.094 0.071 0.000 1.051 102 V CA 1.576 63.938 62.300 0.102 0.000 1.036 102 V CB -0.858 31.009 31.823 0.073 0.000 0.654 102 V HN 0.244 nan 8.190 nan 0.000 0.451 103 V N 0.235 120.180 119.914 0.052 0.000 2.295 103 V HA -0.249 3.893 4.120 0.037 0.000 0.246 103 V C 2.298 178.415 176.094 0.038 0.000 1.049 103 V CA 2.198 64.518 62.300 0.033 0.000 1.024 103 V CB -0.748 31.083 31.823 0.012 0.000 0.648 103 V HN 0.535 nan 8.190 nan 0.000 0.447 104 D N 0.492 120.923 120.400 0.052 0.000 2.123 104 D HA -0.136 4.526 4.640 0.037 0.000 0.196 104 D C 1.934 178.272 176.300 0.063 0.000 0.992 104 D CA 1.300 55.336 54.000 0.060 0.000 0.833 104 D CB -0.416 40.442 40.800 0.096 0.000 0.954 104 D HN 0.394 nan 8.370 nan 0.000 0.455 105 N N -0.282 118.465 118.700 0.078 0.000 2.446 105 N HA 0.036 4.798 4.740 0.037 0.000 0.179 105 N C 1.322 176.859 175.510 0.045 0.000 1.054 105 N CA 0.993 54.079 53.050 0.060 0.000 0.905 105 N CB 0.334 38.861 38.487 0.067 0.000 0.973 105 N HN 0.246 nan 8.380 nan 0.000 0.448 106 G N 1.412 110.239 108.800 0.044 0.000 2.179 106 G HA2 -0.326 3.656 3.960 0.037 0.000 0.257 106 G HA3 -0.326 3.656 3.960 0.037 0.000 0.257 106 G C -0.021 174.900 174.900 0.034 0.000 1.010 106 G CA 0.791 45.911 45.100 0.034 0.000 0.736 106 G HN 0.643 nan 8.290 nan 0.000 0.513 107 R N -1.517 119.009 120.500 0.042 0.000 2.692 107 R HA 0.668 5.030 4.340 0.037 0.000 0.269 107 R C -0.132 176.198 176.300 0.049 0.000 1.030 107 R CA -1.365 54.760 56.100 0.042 0.000 0.882 107 R CB 0.826 31.151 30.300 0.042 0.000 1.250 107 R HN 0.143 nan 8.270 nan 0.000 0.465 108 L N 1.523 122.772 121.223 0.044 0.000 2.529 108 L HA 0.047 4.409 4.340 0.037 0.000 0.287 108 L C 0.599 177.504 176.870 0.058 0.000 1.241 108 L CA -0.113 54.753 54.840 0.042 0.000 0.857 108 L CB 0.101 42.180 42.059 0.033 0.000 1.113 108 L HN 0.623 nan 8.230 nan 0.000 0.504 109 M N 3.292 122.925 119.600 0.055 0.000 2.146 109 M HA 0.134 4.637 4.480 0.037 0.000 0.352 109 M C -0.512 175.837 176.300 0.082 0.000 1.343 109 M CA 0.017 55.359 55.300 0.070 0.000 1.115 109 M CB 0.119 32.766 32.600 0.078 0.000 1.657 109 M HN 0.310 nan 8.290 nan 0.000 0.471 110 D N 5.156 125.620 120.400 0.107 0.000 2.371 110 D HA 0.280 4.943 4.640 0.037 0.000 0.256 110 D C -0.393 175.981 176.300 0.123 0.000 1.193 110 D CA 0.249 54.336 54.000 0.145 0.000 0.881 110 D CB 0.546 41.436 40.800 0.150 0.000 1.143 110 D HN 0.559 nan 8.370 nan 0.000 0.473 111 V N 0.917 120.884 119.914 0.087 0.000 2.815 111 V HA 0.623 4.765 4.120 0.037 0.000 0.314 111 V C -1.233 174.813 176.094 -0.079 0.000 1.064 111 V CA -0.847 61.532 62.300 0.132 0.000 0.952 111 V CB 1.612 33.588 31.823 0.254 0.000 1.020 111 V HN 0.343 nan 8.190 nan 0.000 0.439 112 Y N 2.041 122.367 120.300 0.043 0.000 2.361 112 Y HA 0.891 5.463 4.550 0.037 0.000 0.337 112 Y C 0.272 176.166 175.900 -0.010 0.000 0.965 112 Y CA -0.076 57.968 58.100 -0.094 0.000 1.091 112 Y CB 2.263 40.502 38.460 -0.369 0.000 1.182 112 Y HN 1.200 nan 8.280 nan 0.000 0.450 113 A N 2.655 125.502 122.820 0.045 0.000 2.604 113 A HA 0.531 4.873 4.320 0.037 0.000 0.295 113 A C -1.190 176.370 177.584 -0.039 0.000 1.067 113 A CA -1.126 50.939 52.037 0.046 0.000 0.683 113 A CB 1.022 20.022 19.000 0.000 0.000 1.281 113 A HN 0.783 nan 8.150 nan 0.000 0.407 114 N N 0.718 119.401 118.700 -0.027 0.000 2.317 114 N HA 0.160 4.922 4.740 0.037 0.000 0.245 114 N C 0.879 176.334 175.510 -0.092 0.000 1.294 114 N CA 0.016 53.031 53.050 -0.057 0.000 0.924 114 N CB 0.321 38.779 38.487 -0.049 0.000 1.186 114 N HN 0.788 nan 8.380 nan 0.000 0.495 115 R N -0.926 119.524 120.500 -0.082 0.000 2.083 115 R HA -0.120 4.243 4.340 0.037 0.000 0.237 115 R C 1.968 178.203 176.300 -0.109 0.000 1.137 115 R CA 1.258 57.302 56.100 -0.094 0.000 0.951 115 R CB -0.533 29.730 30.300 -0.060 0.000 0.851 115 R HN 0.635 nan 8.270 nan 0.000 0.434 116 L N 0.537 121.710 121.223 -0.083 0.000 2.013 116 L HA -0.188 4.174 4.340 0.037 0.000 0.212 116 L C 1.974 178.781 176.870 -0.104 0.000 1.073 116 L CA 2.271 57.064 54.840 -0.078 0.000 0.753 116 L CB -0.643 41.380 42.059 -0.060 0.000 0.890 116 L HN 0.172 nan 8.230 nan 0.000 0.432 117 T N -0.585 113.903 114.554 -0.111 0.000 2.737 117 T HA -0.182 4.190 4.350 0.037 0.000 0.265 117 T C 1.945 176.503 174.700 -0.236 0.000 1.038 117 T CA 1.516 63.537 62.100 -0.133 0.000 1.144 117 T CB -0.290 68.530 68.868 -0.080 0.000 0.866 117 T HN 0.380 nan 8.240 nan 0.000 0.434 118 R N 1.264 121.578 120.500 -0.309 0.000 2.083 118 R HA -0.119 4.243 4.340 0.037 0.000 0.237 118 R C 2.100 177.920 176.300 -0.799 0.000 1.137 118 R CA 1.693 57.430 56.100 -0.606 0.000 0.951 118 R CB -0.235 29.736 30.300 -0.549 0.000 0.851 118 R HN 0.229 nan 8.270 nan 0.000 0.434 119 N N 0.087 118.536 118.700 -0.417 0.000 2.166 119 N HA -0.163 4.600 4.740 0.037 0.000 0.186 119 N C 2.097 177.529 175.510 -0.130 0.000 1.019 119 N CA 2.037 54.963 53.050 -0.206 0.000 0.856 119 N CB -0.485 37.961 38.487 -0.069 0.000 0.993 119 N HN 0.378 nan 8.380 nan 0.000 0.426 120 R N 1.223 121.645 120.500 -0.130 0.000 2.075 120 R HA 0.099 4.461 4.340 0.037 0.000 0.232 120 R C 2.450 178.730 176.300 -0.033 0.000 1.126 120 R CA 1.055 57.119 56.100 -0.061 0.000 0.963 120 R CB -1.570 28.706 30.300 -0.039 0.000 0.858 120 R HN 0.240 nan 8.270 nan 0.000 0.435 121 L N -0.661 120.515 121.223 -0.078 0.000 2.083 121 L HA -0.149 4.213 4.340 0.037 0.000 0.209 121 L C 2.680 179.698 176.870 0.247 0.000 1.083 121 L CA 1.307 56.216 54.840 0.114 0.000 0.752 121 L CB -0.553 41.516 42.059 0.016 0.000 0.899 121 L HN 0.343 nan 8.230 nan 0.000 0.433 122 Y N 0.302 120.577 120.300 -0.043 0.000 2.224 122 Y HA -0.246 4.326 4.550 0.037 0.000 0.289 122 Y C 2.484 178.386 175.900 0.003 0.000 1.146 122 Y CA 0.730 58.775 58.100 -0.093 0.000 1.182 122 Y CB -0.819 37.501 38.460 -0.234 0.000 0.983 122 Y HN 0.254 nan 8.280 nan 0.000 0.524 123 D N -1.077 119.403 120.400 0.133 0.000 2.117 123 D HA -0.107 4.555 4.640 0.037 0.000 0.198 123 D C 2.069 178.351 176.300 -0.029 0.000 0.982 123 D CA 2.079 56.103 54.000 0.041 0.000 0.828 123 D CB -0.374 40.426 40.800 0.000 0.000 0.967 123 D HN 0.418 nan 8.370 nan 0.000 0.464 124 T N -1.950 112.533 114.554 -0.120 0.000 3.031 124 T HA 0.055 4.427 4.350 0.037 0.000 0.254 124 T C 0.920 175.255 174.700 -0.608 0.000 1.060 124 T CA 0.234 62.058 62.100 -0.459 0.000 1.135 124 T CB -0.026 68.429 68.868 -0.689 0.000 0.896 124 T HN -0.014 nan 8.240 nan 0.000 0.472 125 F N 1.443 121.488 119.950 0.158 0.000 2.749 125 F HA 0.580 5.129 4.527 0.036 0.000 0.380 125 F C 1.765 177.623 175.800 0.096 0.000 1.365 125 F CA -1.628 56.432 58.000 0.100 0.000 1.186 125 F CB 0.026 39.005 39.000 -0.035 0.000 1.080 125 F HN 0.157 nan 8.300 nan 0.000 0.513 126 G N 0.592 109.584 108.800 0.320 0.000 2.469 126 G HA2 -0.387 3.596 3.960 0.037 0.000 0.220 126 G HA3 -0.387 3.596 3.960 0.037 0.000 0.220 126 G C 1.566 176.604 174.900 0.231 0.000 1.136 126 G CA 1.624 46.920 45.100 0.326 0.000 0.759 126 G HN 0.618 nan 8.290 nan 0.000 0.562 127 Y N -0.226 120.158 120.300 0.139 0.000 2.483 127 Y HA -0.027 4.545 4.550 0.036 0.000 0.291 127 Y C 2.357 178.266 175.900 0.016 0.000 1.143 127 Y CA 0.234 58.376 58.100 0.071 0.000 1.289 127 Y CB -1.065 37.412 38.460 0.027 0.000 0.983 127 Y HN 0.132 nan 8.280 nan 0.000 0.556 128 C N -0.037 118.757 119.300 -0.844 0.000 2.448 128 C HA 0.015 4.497 4.460 0.037 0.000 0.280 128 C C 2.083 176.668 174.990 -0.674 0.000 1.398 128 C CA 0.570 59.085 59.018 -0.838 0.000 1.774 128 C CB -1.601 25.505 27.740 -1.056 0.000 1.888 128 C HN 0.639 nan 8.230 nan 0.000 0.519 129 F N 0.022 119.929 119.950 -0.072 0.000 2.500 129 F HA 0.227 4.776 4.527 0.036 0.000 0.285 129 F C 1.033 176.813 175.800 -0.033 0.000 1.088 129 F CA 0.374 58.358 58.000 -0.026 0.000 1.432 129 F CB 0.171 39.174 39.000 0.005 0.000 1.131 129 F HN 0.102 nan 8.300 nan 0.000 0.582 130 E N -0.290 119.999 120.200 0.148 0.000 2.304 130 E HA 0.234 4.606 4.350 0.037 0.000 0.277 130 E C -1.154 175.509 176.600 0.105 0.000 0.898 130 E CA -0.438 56.018 56.400 0.094 0.000 0.764 130 E CB 1.610 31.345 29.700 0.058 0.000 1.216 130 E HN -0.167 nan 8.360 nan 0.000 0.419 131 T N 5.874 120.485 114.554 0.094 0.000 2.829 131 T HA 0.149 4.521 4.350 0.037 0.000 0.293 131 T C -1.991 172.766 174.700 0.096 0.000 0.970 131 T CA -0.738 61.431 62.100 0.115 0.000 1.168 131 T CB 0.222 69.147 68.868 0.094 0.000 0.911 131 T HN 0.314 nan 8.240 nan 0.000 0.535 132 P HA 0.249 nan 4.420 nan 0.000 0.276 132 P C -0.189 177.147 177.300 0.060 0.000 1.261 132 P CA -0.627 62.521 63.100 0.081 0.000 0.800 132 P CB 0.508 32.261 31.700 0.088 0.000 1.066 133 V N 0.700 120.638 119.914 0.041 0.000 2.644 133 V HA 0.182 4.324 4.120 0.037 0.000 0.305 133 V C 1.779 177.893 176.094 0.032 0.000 1.053 133 V CA 1.929 64.247 62.300 0.029 0.000 1.186 133 V CB -0.614 31.220 31.823 0.019 0.000 0.895 133 V HN 1.100 nan 8.190 nan 0.000 0.490 134 G N 3.522 112.340 108.800 0.029 0.000 2.148 134 G HA2 -0.232 3.750 3.960 0.037 0.000 0.254 134 G HA3 -0.232 3.750 3.960 0.037 0.000 0.254 134 G C 0.239 175.166 174.900 0.045 0.000 0.981 134 G CA 0.354 45.471 45.100 0.029 0.000 0.670 134 G HN 1.107 nan 8.290 nan 0.000 0.528 135 S N -1.318 114.420 115.700 0.064 0.000 2.568 135 S HA 0.766 5.258 4.470 0.037 0.000 0.302 135 S C 1.000 175.645 174.600 0.076 0.000 1.082 135 S CA 0.539 58.803 58.200 0.107 0.000 1.009 135 S CB 1.932 65.231 63.200 0.165 0.000 1.069 135 S HN 0.461 nan 8.310 nan 0.000 0.500 136 S N 1.721 117.447 115.700 0.043 0.000 2.559 136 S HA 0.269 4.761 4.470 0.037 0.000 0.226 136 S C -0.728 173.830 174.600 -0.068 0.000 1.000 136 S CA -0.259 57.915 58.200 -0.044 0.000 0.948 136 S CB -0.131 62.996 63.200 -0.122 0.000 0.870 136 S HN 0.715 nan 8.310 nan 0.000 0.497 137 Y N 3.234 123.554 120.300 0.034 0.000 2.537 137 Y HA 0.232 4.805 4.550 0.038 0.000 0.339 137 Y C -2.313 173.621 175.900 0.057 0.000 1.066 137 Y CA -2.031 56.099 58.100 0.051 0.000 1.357 137 Y CB -0.184 38.323 38.460 0.079 0.000 1.175 137 Y HN 0.132 nan 8.280 nan 0.000 0.525 138 P HA 0.083 nan 4.420 nan 0.000 0.272 138 P C -2.446 174.920 177.300 0.110 0.000 1.230 138 P CA -1.136 62.026 63.100 0.103 0.000 0.788 138 P CB 0.168 31.904 31.700 0.060 0.000 0.949 139 P HA 0.135 nan 4.420 nan 0.000 0.272 139 P C 0.323 177.612 177.300 -0.017 0.000 1.240 139 P CA 0.116 63.219 63.100 0.005 0.000 0.791 139 P CB 0.250 31.956 31.700 0.008 0.000 0.978 140 I N -3.140 117.371 120.570 -0.098 0.000 4.403 140 I HA 0.313 4.505 4.170 0.037 0.000 0.331 140 I C -0.184 175.876 176.117 -0.095 0.000 1.327 140 I CA 0.130 61.386 61.300 -0.074 0.000 1.175 140 I CB 0.131 38.092 38.000 -0.065 0.000 1.165 140 I HN 0.005 nan 8.210 nan 0.000 0.413 141 L N 1.027 122.145 121.223 -0.176 0.000 2.342 141 L HA 0.602 4.964 4.340 0.037 0.000 0.271 141 L C -0.352 176.542 176.870 0.039 0.000 1.008 141 L CA -0.750 54.017 54.840 -0.122 0.000 0.818 141 L CB 1.989 43.832 42.059 -0.361 0.000 1.296 141 L HN 0.033 nan 8.230 nan 0.000 0.427 142 S N 2.559 118.304 115.700 0.075 0.000 2.596 142 S HA 0.556 5.048 4.470 0.037 0.000 0.318 142 S C -0.657 173.929 174.600 -0.023 0.000 1.097 142 S CA -0.601 57.621 58.200 0.037 0.000 1.080 142 S CB 1.028 64.232 63.200 0.006 0.000 0.991 142 S HN 0.494 nan 8.310 nan 0.000 0.471 143 M N 5.579 125.146 119.600 -0.056 0.000 2.233 143 M HA 0.465 4.967 4.480 0.037 0.000 0.355 143 M C -1.084 174.942 176.300 -0.457 0.000 1.191 143 M CA 0.141 55.372 55.300 -0.114 0.000 1.101 143 M CB 0.574 33.170 32.600 -0.007 0.000 1.592 143 M HN 0.666 nan 8.290 nan 0.000 0.461 144 H N 1.909 120.768 119.070 -0.351 0.000 2.589 144 H HA 0.260 4.838 4.556 0.037 0.000 0.351 144 H C -1.409 173.742 175.328 -0.296 0.000 1.074 144 H CA -0.890 54.915 56.048 -0.405 0.000 1.203 144 H CB 1.566 30.820 29.762 -0.846 0.000 1.558 144 H HN 0.680 nan 8.280 nan 0.000 0.522 145 D N 2.995 123.347 120.400 -0.080 0.000 2.389 145 D HA 0.273 4.935 4.640 0.037 0.000 0.247 145 D C 0.081 176.322 176.300 -0.098 0.000 1.128 145 D CA -0.237 53.716 54.000 -0.078 0.000 0.884 145 D CB 0.635 41.404 40.800 -0.051 0.000 1.194 145 D HN 0.465 nan 8.370 nan 0.000 0.441 146 I N -0.430 120.066 120.570 -0.124 0.000 2.934 146 I HA 0.913 5.105 4.170 0.037 0.000 0.306 146 I C -1.254 174.831 176.117 -0.053 0.000 1.110 146 I CA -1.278 59.929 61.300 -0.156 0.000 1.019 146 I CB 2.235 40.008 38.000 -0.379 0.000 1.227 146 I HN 0.448 nan 8.210 nan 0.000 0.434 147 A N 3.316 126.132 122.820 -0.006 0.000 2.589 147 A HA 0.816 5.158 4.320 0.037 0.000 0.296 147 A C -3.059 174.528 177.584 0.005 0.000 1.062 147 A CA -1.443 50.591 52.037 -0.005 0.000 0.686 147 A CB 1.346 20.349 19.000 0.004 0.000 1.282 147 A HN 0.539 nan 8.150 nan 0.000 0.404 148 P HA 0.194 nan 4.420 nan 0.000 0.265 148 P C -0.133 177.166 177.300 -0.001 0.000 1.187 148 P CA 0.922 63.992 63.100 -0.048 0.000 0.766 148 P CB 0.224 31.907 31.700 -0.029 0.000 0.820 149 E N -1.386 118.787 120.200 -0.046 0.000 3.628 149 E HA -0.158 4.214 4.350 0.037 0.000 0.309 149 E C -0.617 176.041 176.600 0.097 0.000 0.839 149 E CA 0.820 57.246 56.400 0.042 0.000 1.123 149 E CB -2.247 27.540 29.700 0.143 0.000 1.568 149 E HN 0.454 nan 8.360 nan 0.000 0.440 150 T N 1.888 116.502 114.554 0.100 0.000 2.912 150 T HA 0.385 4.757 4.350 0.037 0.000 0.326 150 T C -2.474 172.362 174.700 0.227 0.000 1.080 150 T CA -1.176 61.012 62.100 0.147 0.000 1.000 150 T CB 1.626 70.574 68.868 0.133 0.000 1.008 150 T HN -0.111 nan 8.240 nan 0.000 0.473 151 P HA 0.366 nan 4.420 nan 0.000 0.269 151 P C -0.785 176.690 177.300 0.292 0.000 1.215 151 P CA -0.362 62.852 63.100 0.189 0.000 0.780 151 P CB 0.291 32.060 31.700 0.115 0.000 0.898 152 F N -1.762 118.261 119.950 0.121 0.000 2.613 152 F HA 0.764 5.313 4.527 0.037 0.000 0.310 152 F C -0.858 174.987 175.800 0.076 0.000 1.085 152 F CA -0.930 57.119 58.000 0.081 0.000 0.945 152 F CB 1.266 40.300 39.000 0.057 0.000 1.298 152 F HN 0.027 nan 8.300 nan 0.000 0.455 153 S N 2.160 117.940 115.700 0.134 0.000 2.513 153 S HA 0.709 5.201 4.470 0.037 0.000 0.299 153 S C -0.833 173.785 174.600 0.029 0.000 1.087 153 S CA -0.647 57.572 58.200 0.031 0.000 1.012 153 S CB 1.601 64.816 63.200 0.025 0.000 1.044 153 S HN 0.577 nan 8.310 nan 0.000 0.485 154 I N 2.801 123.358 120.570 -0.021 0.000 2.354 154 I HA 0.340 4.532 4.170 0.037 0.000 0.292 154 I C -0.030 176.067 176.117 -0.033 0.000 0.989 154 I CA -0.608 60.653 61.300 -0.065 0.000 1.188 154 I CB 1.240 39.143 38.000 -0.161 0.000 1.342 154 I HN 0.439 nan 8.210 nan 0.000 0.457 155 E N 4.272 124.461 120.200 -0.017 0.000 2.283 155 E HA 0.761 5.133 4.350 0.037 0.000 0.267 155 E C 0.088 176.666 176.600 -0.036 0.000 1.045 155 E CA -0.386 56.002 56.400 -0.020 0.000 0.884 155 E CB 2.064 31.765 29.700 0.000 0.000 1.106 155 E HN 0.838 nan 8.360 nan 0.000 0.408 156 G N -0.797 107.974 108.800 -0.048 0.000 2.428 156 G HA2 0.369 4.351 3.960 0.037 0.000 0.304 156 G HA3 0.369 4.351 3.960 0.037 0.000 0.304 156 G C 0.113 174.974 174.900 -0.066 0.000 1.303 156 G CA -0.103 44.960 45.100 -0.062 0.000 0.825 156 G HN 0.374 nan 8.290 nan 0.000 0.484 157 A N -0.892 121.882 122.820 -0.076 0.000 1.972 157 A HA 0.258 4.600 4.320 0.037 0.000 0.219 157 A C 2.307 179.843 177.584 -0.080 0.000 1.169 157 A CA 2.674 54.671 52.037 -0.068 0.000 0.635 157 A CB -0.653 18.307 19.000 -0.067 0.000 0.810 157 A HN 1.767 nan 8.150 nan 0.000 0.446 158 G N -1.662 107.066 108.800 -0.121 0.000 2.985 158 G HA2 0.462 4.444 3.960 0.037 0.000 0.209 158 G HA3 0.462 4.444 3.960 0.037 0.000 0.209 158 G C 0.832 175.678 174.900 -0.090 0.000 1.165 158 G CA 0.616 45.641 45.100 -0.125 0.000 0.776 158 G HN 1.621 nan 8.290 nan 0.000 0.541 159 G N -1.250 107.505 108.800 -0.076 0.000 2.592 159 G HA2 0.415 4.397 3.960 0.037 0.000 0.684 159 G HA3 0.415 4.397 3.960 0.037 0.000 0.684 159 G C -0.017 174.840 174.900 -0.070 0.000 1.291 159 G CA -0.385 44.680 45.100 -0.059 0.000 0.891 159 G HN 1.232 nan 8.290 nan 0.000 0.544 160 A N -0.509 122.278 122.820 -0.056 0.000 2.371 160 A HA 0.700 5.042 4.320 0.037 0.000 0.257 160 A C 0.499 178.032 177.584 -0.086 0.000 1.089 160 A CA 0.089 52.093 52.037 -0.056 0.000 0.794 160 A CB 0.192 19.172 19.000 -0.033 0.000 1.029 160 A HN 1.197 nan 8.150 nan 0.000 0.488 161 I N 1.874 122.389 120.570 -0.092 0.000 2.389 161 I HA 0.350 4.542 4.170 0.037 0.000 0.288 161 I C 0.399 176.421 176.117 -0.159 0.000 0.999 161 I CA -0.315 60.886 61.300 -0.165 0.000 1.129 161 I CB 1.508 39.395 38.000 -0.188 0.000 1.288 161 I HN 0.748 nan 8.210 nan 0.000 0.444 162 R N 6.016 126.375 120.500 -0.235 0.000 2.229 162 R HA 0.529 4.891 4.340 0.037 0.000 0.328 162 R C -1.574 174.492 176.300 -0.391 0.000 1.009 162 R CA -0.356 55.620 56.100 -0.206 0.000 0.864 162 R CB 0.794 31.024 30.300 -0.116 0.000 1.085 162 R HN 0.326 nan 8.270 nan 0.000 0.453 163 F N 2.181 121.811 119.950 -0.534 0.000 2.443 163 F HA 0.304 4.853 4.527 0.036 0.000 0.335 163 F C 0.093 175.682 175.800 -0.351 0.000 1.104 163 F CA -0.582 57.092 58.000 -0.544 0.000 1.013 163 F CB 2.031 40.327 39.000 -1.172 0.000 1.136 163 F HN 0.435 nan 8.300 nan 0.000 0.470 164 E N 4.966 125.219 120.200 0.088 0.000 2.121 164 E HA 0.256 4.628 4.350 0.037 0.000 0.255 164 E C -2.545 174.111 176.600 0.094 0.000 0.906 164 E CA -2.080 54.382 56.400 0.104 0.000 0.745 164 E CB 1.063 30.856 29.700 0.154 0.000 1.155 164 E HN 0.190 nan 8.360 nan 0.000 0.424 165 P HA 0.235 nan 4.420 nan 0.000 0.277 165 P C -0.889 176.188 177.300 -0.371 0.000 1.240 165 P CA -0.351 62.596 63.100 -0.255 0.000 0.798 165 P CB 0.533 32.248 31.700 0.025 0.000 0.979 166 F N -2.280 117.390 119.950 -0.467 0.000 2.668 166 F HA 0.582 5.131 4.527 0.037 0.000 0.309 166 F C -0.500 175.150 175.800 -0.250 0.000 1.117 166 F CA -1.439 56.332 58.000 -0.381 0.000 0.951 166 F CB 0.710 39.453 39.000 -0.427 0.000 1.323 166 F HN 0.185 nan 8.300 nan 0.000 0.451 167 S N 0.646 116.402 115.700 0.094 0.000 2.565 167 S HA 0.508 5.000 4.470 0.037 0.000 0.276 167 S C -0.837 173.835 174.600 0.121 0.000 1.326 167 S CA -0.241 57.974 58.200 0.025 0.000 1.045 167 S CB 0.466 63.690 63.200 0.039 0.000 0.918 167 S HN 0.673 nan 8.310 nan 0.000 0.505 168 Q N 2.326 122.116 119.800 -0.017 0.000 2.372 168 Q HA 0.489 4.851 4.340 0.037 0.000 0.273 168 Q C -1.265 174.662 176.000 -0.122 0.000 1.078 168 Q CA -1.006 54.776 55.803 -0.034 0.000 0.806 168 Q CB 2.129 30.786 28.738 -0.135 0.000 1.332 168 Q HN 0.509 nan 8.270 nan 0.000 0.435 169 V N 1.848 121.678 119.914 -0.139 0.000 2.530 169 V HA 0.100 4.242 4.120 0.037 0.000 0.282 169 V C -0.444 175.531 176.094 -0.200 0.000 1.048 169 V CA -0.117 62.100 62.300 -0.139 0.000 0.997 169 V CB 0.611 32.373 31.823 -0.101 0.000 0.987 169 V HN 0.671 nan 8.190 nan 0.000 0.477 170 H N 3.434 122.322 119.070 -0.303 0.000 2.448 170 H HA 0.518 5.096 4.556 0.036 0.000 0.237 170 H C 0.515 175.693 175.328 -0.250 0.000 1.391 170 H CA 0.065 55.886 56.048 -0.377 0.000 1.477 170 H CB 0.327 29.806 29.762 -0.472 0.000 1.520 170 H HN 0.902 nan 8.280 nan 0.000 0.502 171 G N 3.308 111.974 108.800 -0.225 0.000 2.602 171 G HA2 -0.401 3.581 3.960 0.037 0.000 0.310 171 G HA3 -0.401 3.581 3.960 0.037 0.000 0.310 171 G C 0.838 175.649 174.900 -0.150 0.000 1.183 171 G CA 0.650 45.630 45.100 -0.200 0.000 0.979 171 G HN 0.526 nan 8.290 nan 0.000 0.545 172 D N 1.287 121.598 120.400 -0.147 0.000 2.349 172 D HA 0.240 4.902 4.640 0.037 0.000 0.215 172 D C 1.450 177.700 176.300 -0.083 0.000 1.016 172 D CA 1.157 55.102 54.000 -0.092 0.000 0.870 172 D CB 0.069 40.828 40.800 -0.069 0.000 0.917 172 D HN 0.771 nan 8.370 nan 0.000 0.524 173 I N -2.920 117.581 120.570 -0.114 0.000 3.264 173 I HA 0.472 4.665 4.170 0.037 0.000 0.309 173 I C -0.324 175.739 176.117 -0.090 0.000 1.099 173 I CA -1.179 60.068 61.300 -0.088 0.000 0.989 173 I CB 2.277 40.230 38.000 -0.080 0.000 1.250 173 I HN -0.382 nan 8.210 nan 0.000 0.478 174 E N 1.649 121.799 120.200 -0.084 0.000 2.191 174 E HA 0.490 4.862 4.350 0.037 0.000 0.278 174 E C -1.051 175.463 176.600 -0.142 0.000 0.972 174 E CA -0.601 55.739 56.400 -0.101 0.000 0.804 174 E CB 1.411 31.063 29.700 -0.081 0.000 1.110 174 E HN 0.798 nan 8.360 nan 0.000 0.394 175 S N 3.868 119.432 115.700 -0.226 0.000 2.648 175 S HA 0.566 5.059 4.470 0.037 0.000 0.305 175 S C -0.361 174.052 174.600 -0.311 0.000 1.094 175 S CA -0.969 57.034 58.200 -0.329 0.000 0.983 175 S CB 0.988 63.780 63.200 -0.680 0.000 1.101 175 S HN 0.494 nan 8.310 nan 0.000 0.514 176 L N 1.385 122.408 121.223 -0.333 0.000 2.309 176 L HA 0.688 5.050 4.340 0.037 0.000 0.282 176 L C 0.819 177.234 176.870 -0.758 0.000 1.036 176 L CA -0.677 53.822 54.840 -0.568 0.000 0.806 176 L CB 1.493 43.186 42.059 -0.611 0.000 1.220 176 L HN 0.984 nan 8.230 nan 0.000 0.429 177 G N 1.399 109.494 108.800 -1.174 0.000 2.509 177 G HA2 0.738 4.720 3.960 0.037 0.000 0.328 177 G HA3 0.738 4.720 3.960 0.037 0.000 0.328 177 G C -1.389 172.419 174.900 -1.819 0.000 1.194 177 G CA -0.318 44.007 45.100 -1.293 0.000 0.967 177 G HN 0.322 nan 8.290 nan 0.000 0.488 178 F N -0.953 118.749 119.950 -0.413 0.000 2.581 178 F HA 0.531 5.079 4.527 0.036 0.000 0.311 178 F C 0.238 176.188 175.800 0.251 0.000 1.113 178 F CA -0.885 57.099 58.000 -0.027 0.000 0.935 178 F CB 2.612 41.736 39.000 0.206 0.000 1.232 178 F HN 0.378 nan 8.300 nan 0.000 0.445 179 R N 2.755 123.530 120.500 0.459 0.000 2.346 179 R HA 0.782 5.145 4.340 0.037 0.000 0.311 179 R C -1.605 174.764 176.300 0.116 0.000 0.983 179 R CA -0.582 55.697 56.100 0.298 0.000 0.880 179 R CB 0.826 31.298 30.300 0.287 0.000 1.100 179 R HN 0.678 nan 8.270 nan 0.000 0.453 180 I N 5.379 125.970 120.570 0.033 0.000 2.495 180 I HA 0.326 4.518 4.170 0.037 0.000 0.277 180 I C 0.827 176.951 176.117 0.013 0.000 1.045 180 I CA 0.130 61.364 61.300 -0.110 0.000 1.135 180 I CB 1.635 39.528 38.000 -0.178 0.000 1.241 180 I HN 1.009 nan 8.210 nan 0.000 0.469 181 G N 4.753 113.546 108.800 -0.012 0.000 2.557 181 G HA2 -0.345 3.637 3.960 0.037 0.000 0.292 181 G HA3 -0.345 3.637 3.960 0.037 0.000 0.292 181 G C 0.786 175.707 174.900 0.034 0.000 1.162 181 G CA 0.531 45.644 45.100 0.022 0.000 0.964 181 G HN 0.817 nan 8.290 nan 0.000 0.541 182 S N -0.481 115.243 115.700 0.039 0.000 2.554 182 S HA 0.605 5.097 4.470 0.037 0.000 0.226 182 S C 0.276 174.873 174.600 -0.004 0.000 0.980 182 S CA 0.717 58.930 58.200 0.021 0.000 0.939 182 S CB 0.809 64.024 63.200 0.025 0.000 0.832 182 S HN 1.198 nan 8.310 nan 0.000 0.486 183 V N 2.018 121.915 119.914 -0.029 0.000 2.459 183 V HA 0.576 4.719 4.120 0.037 0.000 0.295 183 V C -0.516 175.567 176.094 -0.018 0.000 1.029 183 V CA -0.654 61.567 62.300 -0.132 0.000 0.874 183 V CB 1.641 33.124 31.823 -0.567 0.000 0.985 183 V HN 0.286 nan 8.190 nan 0.000 0.438 184 V N 4.824 124.769 119.914 0.052 0.000 2.604 184 V HA 0.445 4.587 4.120 0.037 0.000 0.305 184 V C -1.274 174.985 176.094 0.274 0.000 1.043 184 V CA -0.826 61.589 62.300 0.192 0.000 0.888 184 V CB 1.912 33.828 31.823 0.155 0.000 0.995 184 V HN 0.769 nan 8.190 nan 0.000 0.429 185 Y N 4.020 124.449 120.300 0.215 0.000 2.338 185 Y HA 0.576 5.148 4.550 0.037 0.000 0.328 185 Y C -0.381 175.653 175.900 0.223 0.000 0.965 185 Y CA -0.948 57.280 58.100 0.214 0.000 1.208 185 Y CB 1.406 40.010 38.460 0.240 0.000 1.132 185 Y HN 0.645 nan 8.280 nan 0.000 0.469 186 C N 5.106 124.320 119.300 -0.144 0.000 2.647 186 C HA 0.408 4.890 4.460 0.037 0.000 0.273 186 C C 0.283 175.117 174.990 -0.260 0.000 1.088 186 C CA -0.640 58.334 59.018 -0.074 0.000 1.529 186 C CB -0.343 27.567 27.740 0.283 0.000 1.810 186 C HN 0.895 nan 8.230 nan 0.000 0.422 187 T N 0.602 114.871 114.554 -0.476 0.000 2.945 187 T HA 0.430 4.802 4.350 0.037 0.000 0.286 187 T C -0.349 174.073 174.700 -0.465 0.000 1.025 187 T CA 0.202 62.088 62.100 -0.357 0.000 1.039 187 T CB 0.531 69.262 68.868 -0.229 0.000 1.068 187 T HN 0.729 nan 8.240 nan 0.000 0.497 188 D N 0.094 120.168 120.400 -0.543 0.000 2.746 188 D HA -0.095 4.567 4.640 0.037 0.000 0.241 188 D C -0.968 174.676 176.300 -1.093 0.000 1.140 188 D CA 0.721 54.100 54.000 -1.034 0.000 0.707 188 D CB -0.987 38.931 40.800 -1.469 0.000 1.034 188 D HN 0.353 nan 8.370 nan 0.000 0.423 189 V N 0.351 119.792 119.914 -0.788 0.000 2.686 189 V HA 0.638 4.780 4.120 0.037 0.000 0.306 189 V C 0.708 176.100 176.094 -1.171 0.000 1.065 189 V CA 0.392 62.175 62.300 -0.860 0.000 0.894 189 V CB 2.200 33.507 31.823 -0.861 0.000 1.004 189 V HN 0.281 nan 8.190 nan 0.000 0.424 190 S N 4.645 119.826 115.700 -0.864 0.000 2.526 190 S HA 0.746 5.238 4.470 0.037 0.000 0.220 190 S C 0.385 174.716 174.600 -0.449 0.000 1.017 190 S CA 0.332 58.117 58.200 -0.692 0.000 0.930 190 S CB 0.729 63.766 63.200 -0.272 0.000 0.856 190 S HN 1.963 nan 8.310 nan 0.000 0.497 191 A N 0.598 123.137 122.820 -0.469 0.000 2.594 191 A HA 0.681 5.023 4.320 0.037 0.000 0.296 191 A C -1.896 175.537 177.584 -0.251 0.000 1.061 191 A CA -0.662 51.315 52.037 -0.100 0.000 0.689 191 A CB 0.575 19.609 19.000 0.056 0.000 1.280 191 A HN 0.197 nan 8.150 nan 0.000 0.406 192 F N 1.740 121.714 119.950 0.040 0.000 2.411 192 F HA 0.557 5.107 4.527 0.038 0.000 0.352 192 F C -1.985 173.813 175.800 -0.003 0.000 1.123 192 F CA -2.166 55.766 58.000 -0.113 0.000 1.044 192 F CB 1.312 40.030 39.000 -0.470 0.000 1.135 192 F HN 0.261 nan 8.300 nan 0.000 0.461 193 P HA 0.206 nan 4.420 nan 0.000 0.269 193 P C 0.866 178.240 177.300 0.124 0.000 1.209 193 P CA 0.250 63.435 63.100 0.142 0.000 0.776 193 P CB 0.547 32.313 31.700 0.111 0.000 0.876 194 E N 2.374 122.640 120.200 0.110 0.000 2.097 194 E HA -0.284 4.088 4.350 0.037 0.000 0.196 194 E C 1.659 178.284 176.600 0.042 0.000 1.000 194 E CA 1.775 58.226 56.400 0.085 0.000 0.804 194 E CB -1.275 28.470 29.700 0.075 0.000 0.740 194 E HN 0.734 nan 8.360 nan 0.000 0.454 195 Q N 0.028 119.861 119.800 0.056 0.000 2.364 195 Q HA -0.005 4.358 4.340 0.037 0.000 0.207 195 Q C 1.950 178.000 176.000 0.083 0.000 0.970 195 Q CA 1.701 57.539 55.803 0.059 0.000 0.888 195 Q CB -0.231 28.561 28.738 0.089 0.000 0.951 195 Q HN 0.452 nan 8.270 nan 0.000 0.469 196 S N 0.820 116.558 115.700 0.062 0.000 2.528 196 S HA 0.180 4.672 4.470 0.037 0.000 0.219 196 S C 1.885 176.328 174.600 -0.262 0.000 0.985 196 S CA -0.056 58.156 58.200 0.021 0.000 0.914 196 S CB -0.036 63.190 63.200 0.043 0.000 0.776 196 S HN 0.290 nan 8.310 nan 0.000 0.526 197 L N 1.963 123.042 121.223 -0.239 0.000 2.083 197 L HA -0.229 4.133 4.340 0.037 0.000 0.209 197 L C 2.830 179.492 176.870 -0.348 0.000 1.083 197 L CA 1.487 56.142 54.840 -0.308 0.000 0.752 197 L CB -0.792 41.185 42.059 -0.136 0.000 0.899 197 L HN 0.506 nan 8.230 nan 0.000 0.433 198 Q N -0.446 119.118 119.800 -0.392 0.000 2.234 198 Q HA -0.232 4.130 4.340 0.037 0.000 0.206 198 Q C 1.749 177.408 176.000 -0.568 0.000 0.980 198 Q CA 1.901 57.413 55.803 -0.485 0.000 0.869 198 Q CB -0.535 27.852 28.738 -0.585 0.000 0.912 198 Q HN 0.515 nan 8.270 nan 0.000 0.436 199 Y N 0.922 120.993 120.300 -0.383 0.000 2.519 199 Y HA 0.119 4.691 4.550 0.037 0.000 0.287 199 Y C 2.021 177.646 175.900 -0.459 0.000 1.128 199 Y CA 0.532 58.381 58.100 -0.419 0.000 1.282 199 Y CB 0.159 38.255 38.460 -0.607 0.000 1.027 199 Y HN 0.281 nan 8.280 nan 0.000 0.551 200 I N -1.317 118.982 120.570 -0.450 0.000 4.035 200 I HA 0.165 4.358 4.170 0.037 0.000 0.321 200 I C 0.641 176.611 176.117 -0.246 0.000 1.289 200 I CA -0.348 60.705 61.300 -0.412 0.000 1.236 200 I CB -0.044 37.515 38.000 -0.735 0.000 1.076 200 I HN -0.140 nan 8.210 nan 0.000 0.418 201 K N 1.761 122.033 120.400 -0.215 0.000 2.202 201 K HA 0.096 4.438 4.320 0.037 0.000 0.264 201 K C -0.405 176.145 176.600 -0.083 0.000 1.010 201 K CA -0.111 56.104 56.287 -0.119 0.000 0.940 201 K CB 0.397 32.835 32.500 -0.103 0.000 0.983 201 K HN 0.107 nan 8.250 nan 0.000 0.475 202 D N -0.820 119.551 120.400 -0.048 0.000 2.772 202 D HA -0.193 4.469 4.640 0.037 0.000 0.233 202 D C -0.381 175.902 176.300 -0.028 0.000 1.143 202 D CA 1.374 55.354 54.000 -0.033 0.000 0.700 202 D CB -1.477 39.299 40.800 -0.040 0.000 1.076 202 D HN 0.766 nan 8.370 nan 0.000 0.430 203 A N 0.147 122.953 122.820 -0.024 0.000 2.371 203 A HA 0.284 4.626 4.320 0.037 0.000 0.257 203 A C 1.252 178.826 177.584 -0.016 0.000 1.089 203 A CA -0.221 51.805 52.037 -0.018 0.000 0.794 203 A CB 0.687 19.679 19.000 -0.013 0.000 1.029 203 A HN -0.077 nan 8.150 nan 0.000 0.488 204 D N 0.163 120.551 120.400 -0.020 0.000 2.117 204 D HA 0.001 4.663 4.640 0.037 0.000 0.197 204 D C 0.190 176.449 176.300 -0.067 0.000 0.987 204 D CA 1.680 55.662 54.000 -0.031 0.000 0.829 204 D CB -0.002 40.786 40.800 -0.020 0.000 0.961 204 D HN 0.217 nan 8.370 nan 0.000 0.460 205 V N 1.230 121.093 119.914 -0.085 0.000 2.524 205 V HA 0.261 4.404 4.120 0.037 0.000 0.297 205 V C -0.917 175.143 176.094 -0.056 0.000 1.035 205 V CA -0.973 61.246 62.300 -0.134 0.000 0.867 205 V CB 2.393 34.035 31.823 -0.301 0.000 1.004 205 V HN -0.084 nan 8.190 nan 0.000 0.426 206 L N 6.941 128.153 121.223 -0.019 0.000 2.280 206 L HA 0.653 5.015 4.340 0.037 0.000 0.287 206 L C -0.532 176.376 176.870 0.064 0.000 1.023 206 L CA 0.162 55.024 54.840 0.036 0.000 0.819 206 L CB 0.946 43.029 42.059 0.040 0.000 1.212 206 L HN 0.562 nan 8.230 nan 0.000 0.420 207 I N 6.851 127.495 120.570 0.123 0.000 2.312 207 I HA 0.413 4.605 4.170 0.037 0.000 0.290 207 I C -0.369 175.826 176.117 0.131 0.000 1.008 207 I CA -0.170 61.229 61.300 0.166 0.000 1.226 207 I CB 1.225 39.414 38.000 0.316 0.000 1.371 207 I HN 0.578 nan 8.210 nan 0.000 0.468 208 I N 4.842 125.484 120.570 0.120 0.000 2.569 208 I HA 0.558 4.750 4.170 0.037 0.000 0.290 208 I C 0.328 176.527 176.117 0.138 0.000 1.088 208 I CA -0.466 60.921 61.300 0.145 0.000 1.047 208 I CB 1.744 39.873 38.000 0.214 0.000 1.237 208 I HN 0.600 nan 8.210 nan 0.000 0.421 209 G N 5.547 114.414 108.800 0.112 0.000 2.378 209 G HA2 0.534 4.517 3.960 0.037 0.000 0.255 209 G HA3 0.534 4.517 3.960 0.037 0.000 0.255 209 G C -0.633 174.379 174.900 0.187 0.000 1.270 209 G CA -0.089 45.076 45.100 0.109 0.000 0.876 209 G HN 0.865 nan 8.290 nan 0.000 0.521 210 A N 2.852 125.756 122.820 0.140 0.000 2.457 210 A HA 0.514 4.856 4.320 0.037 0.000 0.283 210 A C 0.587 178.203 177.584 0.054 0.000 1.166 210 A CA -0.564 51.548 52.037 0.125 0.000 0.740 210 A CB 1.244 20.296 19.000 0.087 0.000 1.181 210 A HN 0.798 nan 8.150 nan 0.000 0.446 211 L N 1.929 123.169 121.223 0.029 0.000 2.023 211 L HA 0.127 4.489 4.340 0.037 0.000 0.205 211 L C 1.002 177.869 176.870 -0.005 0.000 1.073 211 L CA 2.536 57.348 54.840 -0.046 0.000 0.745 211 L CB -0.209 41.729 42.059 -0.201 0.000 0.900 211 L HN 0.883 nan 8.230 nan 0.000 0.435 212 Q N -5.261 114.531 119.800 -0.014 0.000 2.854 212 Q HA 0.095 4.458 4.340 0.037 0.000 0.328 212 Q C 0.054 176.007 176.000 -0.078 0.000 0.808 212 Q CA -0.590 55.174 55.803 -0.065 0.000 0.817 212 Q CB 0.275 29.071 28.738 0.098 0.000 1.377 212 Q HN -0.035 nan 8.270 nan 0.000 0.497 213 Y N 0.002 120.363 120.300 0.101 0.000 2.314 213 Y HA 0.209 4.778 4.550 0.031 0.000 0.294 213 Y C 0.803 176.759 175.900 0.094 0.000 1.119 213 Y CA 0.488 58.639 58.100 0.084 0.000 1.179 213 Y CB 0.366 38.864 38.460 0.063 0.000 1.025 213 Y HN 0.146 nan 8.280 nan 0.000 0.541 214 R N 1.184 121.841 120.500 0.263 0.000 2.531 214 R HA 0.234 4.597 4.340 0.037 0.000 0.273 214 R C -2.531 173.883 176.300 0.190 0.000 1.070 214 R CA -2.384 53.834 56.100 0.196 0.000 1.112 214 R CB -0.745 29.659 30.300 0.173 0.000 1.049 214 R HN -0.001 nan 8.270 nan 0.000 0.508 215 P HA 0.037 nan 4.420 nan 0.000 0.268 215 P C -0.456 176.967 177.300 0.206 0.000 1.208 215 P CA 0.505 63.707 63.100 0.169 0.000 0.777 215 P CB 0.475 32.245 31.700 0.116 0.000 0.875 216 H N 2.449 121.585 119.070 0.110 0.000 2.974 216 H HA 0.221 4.796 4.556 0.033 0.000 0.366 216 H C -2.092 173.277 175.328 0.069 0.000 1.155 216 H CA -1.903 54.206 56.048 0.102 0.000 1.186 216 H CB 2.299 32.151 29.762 0.150 0.000 1.799 216 H HN 0.190 nan 8.280 nan 0.000 0.541 217 P HA -0.068 nan 4.420 nan 0.000 0.223 217 P C 0.792 178.107 177.300 0.025 0.000 1.151 217 P CA 0.962 64.032 63.100 -0.049 0.000 0.787 217 P CB 0.370 31.979 31.700 -0.153 0.000 0.788 218 S N -2.927 112.903 115.700 0.217 0.000 2.603 218 S HA 0.143 4.636 4.470 0.037 0.000 0.232 218 S C 0.441 174.812 174.600 -0.381 0.000 1.016 218 S CA -0.515 57.620 58.200 -0.109 0.000 0.976 218 S CB -0.359 62.663 63.200 -0.296 0.000 0.921 218 S HN 0.133 nan 8.310 nan 0.000 0.516 219 H N 0.052 119.151 119.070 0.050 0.000 2.961 219 H HA 0.383 4.962 4.556 0.038 0.000 0.371 219 H C -1.214 174.091 175.328 -0.038 0.000 1.190 219 H CA -0.915 55.043 56.048 -0.149 0.000 1.138 219 H CB 0.858 30.507 29.762 -0.188 0.000 1.816 219 H HN 0.118 nan 8.280 nan 0.000 0.551 220 F N 1.873 121.881 119.950 0.096 0.000 2.607 220 F HA -0.022 4.526 4.527 0.036 0.000 0.374 220 F C 1.632 177.492 175.800 0.101 0.000 1.104 220 F CA -0.190 57.863 58.000 0.088 0.000 1.296 220 F CB 0.231 39.273 39.000 0.070 0.000 1.085 220 F HN 0.396 nan 8.300 nan 0.000 0.584 221 S N 3.340 119.228 115.700 0.315 0.000 2.608 221 S HA 0.149 4.641 4.470 0.037 0.000 0.261 221 S C 1.128 175.821 174.600 0.156 0.000 1.314 221 S CA -0.818 57.502 58.200 0.200 0.000 0.992 221 S CB 0.689 63.999 63.200 0.184 0.000 0.935 221 S HN 0.652 nan 8.310 nan 0.000 0.564 222 L N 2.112 123.387 121.223 0.086 0.000 2.013 222 L HA 0.077 4.439 4.340 0.037 0.000 0.212 222 L C 2.410 179.324 176.870 0.073 0.000 1.073 222 L CA 2.586 57.459 54.840 0.056 0.000 0.753 222 L CB -1.558 40.504 42.059 0.006 0.000 0.890 222 L HN 0.976 nan 8.230 nan 0.000 0.432 223 G N -1.425 107.433 108.800 0.097 0.000 2.418 223 G HA2 -0.252 3.730 3.960 0.037 0.000 0.217 223 G HA3 -0.252 3.730 3.960 0.037 0.000 0.217 223 G C 1.453 176.355 174.900 0.004 0.000 1.158 223 G CA 0.823 45.957 45.100 0.056 0.000 0.771 223 G HN 0.549 nan 8.290 nan 0.000 0.545 224 E N 0.458 120.668 120.200 0.017 0.000 2.072 224 E HA 0.005 4.377 4.350 0.037 0.000 0.191 224 E C 2.947 179.422 176.600 -0.207 0.000 0.985 224 E CA 0.682 57.036 56.400 -0.077 0.000 0.801 224 E CB -0.174 29.559 29.700 0.054 0.000 0.750 224 E HN 0.400 nan 8.360 nan 0.000 0.452 225 A N 1.305 124.059 122.820 -0.110 0.000 1.883 225 A HA -0.186 4.156 4.320 0.037 0.000 0.217 225 A C 2.201 179.782 177.584 -0.005 0.000 1.186 225 A CA 1.165 53.161 52.037 -0.068 0.000 0.624 225 A CB -0.716 18.334 19.000 0.083 0.000 0.822 225 A HN 0.140 nan 8.150 nan 0.000 0.444 226 L N -0.968 120.249 121.223 -0.010 0.000 2.083 226 L HA -0.217 4.146 4.340 0.037 0.000 0.209 226 L C 2.661 179.514 176.870 -0.029 0.000 1.083 226 L CA 1.834 56.667 54.840 -0.011 0.000 0.752 226 L CB -0.536 41.518 42.059 -0.009 0.000 0.899 226 L HN 0.602 nan 8.230 nan 0.000 0.433 227 E N -0.237 119.909 120.200 -0.091 0.000 2.058 227 E HA -0.262 4.110 4.350 0.037 0.000 0.194 227 E C 2.150 178.626 176.600 -0.207 0.000 0.997 227 E CA 1.681 57.971 56.400 -0.183 0.000 0.801 227 E CB -0.208 29.320 29.700 -0.285 0.000 0.746 227 E HN 0.414 nan 8.360 nan 0.000 0.450 228 W N 0.544 121.760 121.300 -0.141 0.000 2.358 228 W HA -0.116 4.565 4.660 0.035 0.000 0.303 228 W C 2.183 178.682 176.519 -0.034 0.000 1.208 228 W CA 0.600 57.892 57.345 -0.087 0.000 1.274 228 W CB -0.082 29.303 29.460 -0.125 0.000 1.138 228 W HN 0.140 nan 8.180 nan 0.000 0.515 229 I N 0.456 121.143 120.570 0.195 0.000 2.226 229 I HA -0.309 3.883 4.170 0.037 0.000 0.245 229 I C 2.792 178.984 176.117 0.125 0.000 1.100 229 I CA 1.891 63.273 61.300 0.135 0.000 1.374 229 I CB -1.172 36.862 38.000 0.057 0.000 1.057 229 I HN 0.157 nan 8.210 nan 0.000 0.413 230 E N 1.458 121.704 120.200 0.077 0.000 2.085 230 E HA -0.270 4.102 4.350 0.037 0.000 0.194 230 E C 2.103 178.724 176.600 0.035 0.000 0.994 230 E CA 1.661 58.093 56.400 0.053 0.000 0.801 230 E CB -0.650 29.052 29.700 0.002 0.000 0.743 230 E HN 0.532 nan 8.360 nan 0.000 0.453 231 K N -0.697 119.718 120.400 0.025 0.000 2.103 231 K HA 0.138 4.480 4.320 0.037 0.000 0.204 231 K C 2.215 178.870 176.600 0.091 0.000 1.052 231 K CA 1.181 57.485 56.287 0.029 0.000 0.945 231 K CB 0.012 32.495 32.500 -0.027 0.000 0.722 231 K HN 0.333 nan 8.250 nan 0.000 0.443 232 L N 0.438 121.744 121.223 0.139 0.000 2.529 232 L HA 0.072 4.435 4.340 0.037 0.000 0.223 232 L C 0.247 177.146 176.870 0.049 0.000 1.113 232 L CA -0.109 54.786 54.840 0.091 0.000 0.861 232 L CB 0.059 42.170 42.059 0.088 0.000 1.012 232 L HN -0.007 nan 8.230 nan 0.000 0.461 233 S N 0.060 115.799 115.700 0.066 0.000 3.559 233 S HA -0.089 4.403 4.470 0.037 0.000 0.369 233 S C -2.036 172.593 174.600 0.049 0.000 0.987 233 S CA -0.111 58.119 58.200 0.051 0.000 1.187 233 S CB -1.602 61.604 63.200 0.011 0.000 0.914 233 S HN 0.327 nan 8.310 nan 0.000 0.480 234 P HA 0.193 nan 4.420 nan 0.000 0.272 234 P C 0.874 178.232 177.300 0.097 0.000 1.223 234 P CA -0.406 62.731 63.100 0.063 0.000 0.784 234 P CB 0.745 32.481 31.700 0.060 0.000 0.923 235 K N 1.402 121.829 120.400 0.045 0.000 2.057 235 K HA -0.029 4.314 4.320 0.037 0.000 0.207 235 K C 0.958 177.618 176.600 0.099 0.000 1.049 235 K CA 1.422 57.733 56.287 0.040 0.000 0.931 235 K CB 0.009 32.507 32.500 -0.003 0.000 0.714 235 K HN 0.508 nan 8.250 nan 0.000 0.440 236 R N -0.747 119.785 120.500 0.053 0.000 2.673 236 R HA 0.535 4.897 4.340 0.037 0.000 0.281 236 R C -1.120 175.165 176.300 -0.026 0.000 0.991 236 R CA -0.532 55.579 56.100 0.019 0.000 0.896 236 R CB 2.322 32.574 30.300 -0.080 0.000 1.201 236 R HN 0.029 nan 8.270 nan 0.000 0.457 237 A N 3.182 125.964 122.820 -0.064 0.000 2.365 237 A HA 0.802 5.144 4.320 0.037 0.000 0.318 237 A C -0.637 176.917 177.584 -0.051 0.000 1.091 237 A CA -0.703 51.299 52.037 -0.057 0.000 0.763 237 A CB 1.143 20.098 19.000 -0.074 0.000 1.248 237 A HN 0.623 nan 8.150 nan 0.000 0.442 238 I N 2.406 122.973 120.570 -0.005 0.000 2.447 238 I HA 0.285 4.478 4.170 0.037 0.000 0.287 238 I C -0.731 175.428 176.117 0.069 0.000 1.023 238 I CA -0.341 60.977 61.300 0.030 0.000 1.083 238 I CB 1.761 39.790 38.000 0.048 0.000 1.245 238 I HN 0.514 nan 8.210 nan 0.000 0.434 239 L N 5.261 126.524 121.223 0.067 0.000 2.371 239 L HA 0.518 4.880 4.340 0.037 0.000 0.272 239 L C 0.367 177.308 176.870 0.119 0.000 1.124 239 L CA 0.119 55.010 54.840 0.085 0.000 0.816 239 L CB 1.264 43.357 42.059 0.057 0.000 1.129 239 L HN 0.597 nan 8.230 nan 0.000 0.448 240 T N -0.396 114.238 114.554 0.134 0.000 2.804 240 T HA 0.269 4.641 4.350 0.037 0.000 0.290 240 T C -0.017 174.795 174.700 0.187 0.000 1.099 240 T CA -0.299 61.898 62.100 0.162 0.000 1.011 240 T CB 0.733 69.723 68.868 0.204 0.000 1.291 240 T HN 0.768 nan 8.240 nan 0.000 0.523 241 H N 0.739 119.846 119.070 0.062 0.000 2.713 241 H HA -0.122 4.455 4.556 0.036 0.000 0.311 241 H C -0.537 174.767 175.328 -0.040 0.000 1.175 241 H CA 0.785 56.838 56.048 0.008 0.000 1.143 241 H CB -1.146 28.614 29.762 -0.003 0.000 1.434 241 H HN 0.466 nan 8.280 nan 0.000 0.418 242 M N 1.354 120.993 119.600 0.065 0.000 2.146 242 M HA 0.140 4.643 4.480 0.037 0.000 0.357 242 M C 0.845 177.188 176.300 0.071 0.000 1.261 242 M CA -0.102 55.234 55.300 0.060 0.000 1.106 242 M CB 1.082 33.723 32.600 0.068 0.000 1.612 242 M HN 0.222 nan 8.290 nan 0.000 0.470 243 H N 1.788 120.824 119.070 -0.057 0.000 2.490 243 H HA 0.237 4.816 4.556 0.040 0.000 0.354 243 H C 0.939 176.258 175.328 -0.015 0.000 1.365 243 H CA -0.510 55.505 56.048 -0.055 0.000 1.413 243 H CB 1.080 30.804 29.762 -0.063 0.000 1.631 243 H HN 0.483 nan 8.280 nan 0.000 0.607 244 V N -0.659 118.987 119.914 -0.447 0.000 2.828 244 V HA -0.014 4.128 4.120 0.037 0.000 0.260 244 V C -1.470 174.544 176.094 -0.132 0.000 1.101 244 V CA 1.061 63.198 62.300 -0.271 0.000 1.123 244 V CB -1.628 30.004 31.823 -0.318 0.000 0.704 244 V HN 0.556 nan 8.190 nan 0.000 0.493 245 P HA 0.110 nan 4.420 nan 0.000 0.229 245 P C 0.461 177.790 177.300 0.048 0.000 1.160 245 P CA 0.898 64.011 63.100 0.023 0.000 0.777 245 P CB -0.035 31.710 31.700 0.075 0.000 0.814 246 L N 0.544 121.745 121.223 -0.037 0.000 2.272 246 L HA 0.299 4.662 4.340 0.037 0.000 0.284 246 L C 0.172 177.080 176.870 0.063 0.000 1.045 246 L CA -0.774 54.026 54.840 -0.065 0.000 0.842 246 L CB 0.408 42.383 42.059 -0.139 0.000 1.224 246 L HN -0.124 nan 8.230 nan 0.000 0.430 247 D N 0.876 121.344 120.400 0.114 0.000 2.256 247 D HA 0.003 4.665 4.640 0.037 0.000 0.250 247 D C 0.818 177.215 176.300 0.161 0.000 1.093 247 D CA -0.166 53.925 54.000 0.151 0.000 0.882 247 D CB 0.987 41.869 40.800 0.137 0.000 1.185 247 D HN 0.341 nan 8.370 nan 0.000 0.437 248 Y N 3.078 123.424 120.300 0.077 0.000 2.053 248 Y HA -0.247 4.324 4.550 0.035 0.000 0.277 248 Y C 1.953 177.888 175.900 0.058 0.000 1.159 248 Y CA 2.161 60.304 58.100 0.073 0.000 1.125 248 Y CB -0.007 38.496 38.460 0.072 0.000 0.969 248 Y HN 0.608 nan 8.280 nan 0.000 0.492 249 E N -0.716 119.592 120.200 0.180 0.000 2.058 249 E HA -0.176 4.196 4.350 0.037 0.000 0.194 249 E C 2.186 178.783 176.600 -0.005 0.000 0.997 249 E CA 2.227 58.669 56.400 0.069 0.000 0.801 249 E CB -0.345 29.420 29.700 0.110 0.000 0.746 249 E HN 0.497 nan 8.360 nan 0.000 0.450 250 T N -0.371 114.206 114.554 0.039 0.000 2.708 250 T HA -0.142 4.230 4.350 0.037 0.000 0.266 250 T C 1.890 176.610 174.700 0.033 0.000 1.037 250 T CA 1.439 63.569 62.100 0.050 0.000 1.146 250 T CB -0.320 68.611 68.868 0.105 0.000 0.865 250 T HN -0.003 nan 8.240 nan 0.000 0.435 251 V N 1.590 121.511 119.914 0.011 0.000 2.427 251 V HA -0.138 4.004 4.120 0.037 0.000 0.248 251 V C 2.602 178.637 176.094 -0.098 0.000 1.051 251 V CA 1.191 63.481 62.300 -0.016 0.000 1.048 251 V CB -0.578 31.219 31.823 -0.043 0.000 0.666 251 V HN 0.433 nan 8.190 nan 0.000 0.456 252 M N -0.402 119.079 119.600 -0.198 0.000 2.082 252 M HA -0.206 4.296 4.480 0.037 0.000 0.258 252 M C 2.398 178.625 176.300 -0.122 0.000 1.069 252 M CA 1.945 57.116 55.300 -0.215 0.000 1.102 252 M CB -1.020 31.403 32.600 -0.296 0.000 1.336 252 M HN 0.294 nan 8.290 nan 0.000 0.404 253 R N -0.146 120.306 120.500 -0.081 0.000 2.096 253 R HA -0.138 4.224 4.340 0.037 0.000 0.235 253 R C 1.739 178.003 176.300 -0.060 0.000 1.127 253 R CA 1.162 57.227 56.100 -0.059 0.000 0.968 253 R CB -0.269 30.015 30.300 -0.027 0.000 0.861 253 R HN 0.554 nan 8.270 nan 0.000 0.440 254 E N 0.136 120.316 120.200 -0.033 0.000 2.502 254 E HA -0.037 4.335 4.350 0.037 0.000 0.194 254 E C 0.101 176.685 176.600 -0.027 0.000 1.062 254 E CA 0.584 56.978 56.400 -0.009 0.000 0.867 254 E CB 0.387 30.123 29.700 0.059 0.000 0.888 254 E HN 0.320 nan 8.360 nan 0.000 0.510 255 T N -1.361 113.152 114.554 -0.067 0.000 2.924 255 T HA 0.459 4.831 4.350 0.037 0.000 0.291 255 T C -2.736 171.888 174.700 -0.127 0.000 1.045 255 T CA -2.515 59.537 62.100 -0.080 0.000 1.015 255 T CB 1.807 70.624 68.868 -0.086 0.000 1.103 255 T HN -0.309 nan 8.240 nan 0.000 0.496 256 P HA 0.166 nan 4.420 nan 0.000 0.270 256 P C 0.476 177.732 177.300 -0.073 0.000 1.221 256 P CA -0.119 62.943 63.100 -0.063 0.000 0.788 256 P CB 0.264 32.020 31.700 0.094 0.000 0.904 257 H N -0.313 118.830 119.070 0.122 0.000 2.422 257 H HA -0.165 4.414 4.556 0.038 0.000 0.298 257 H C 1.663 177.057 175.328 0.109 0.000 1.098 257 H CA 1.774 57.879 56.048 0.095 0.000 1.315 257 H CB -0.301 29.512 29.762 0.086 0.000 1.382 257 H HN 0.566 nan 8.280 nan 0.000 0.523 258 H N -0.916 118.211 119.070 0.095 0.000 2.526 258 H HA 0.224 4.803 4.556 0.038 0.000 0.274 258 H C -0.189 175.149 175.328 0.017 0.000 0.999 258 H CA 0.097 56.172 56.048 0.046 0.000 1.157 258 H CB -0.495 29.285 29.762 0.031 0.000 1.407 258 H HN 0.062 nan 8.280 nan 0.000 0.568 259 V N 1.679 121.426 119.914 -0.278 0.000 2.495 259 V HA 0.330 4.472 4.120 0.037 0.000 0.298 259 V C -0.375 175.647 176.094 -0.119 0.000 1.031 259 V CA -0.779 61.367 62.300 -0.256 0.000 0.871 259 V CB 2.318 33.951 31.823 -0.316 0.000 0.988 259 V HN 0.309 nan 8.190 nan 0.000 0.432 260 E N 5.204 125.361 120.200 -0.072 0.000 2.356 260 E HA 0.414 4.786 4.350 0.037 0.000 0.275 260 E C -2.862 173.727 176.600 -0.018 0.000 0.904 260 E CA -2.048 54.322 56.400 -0.051 0.000 0.757 260 E CB 3.056 32.764 29.700 0.013 0.000 1.232 260 E HN 0.403 nan 8.360 nan 0.000 0.442 261 P HA -0.010 nan 4.420 nan 0.000 0.268 261 P C 0.067 177.506 177.300 0.231 0.000 1.205 261 P CA 0.110 63.237 63.100 0.046 0.000 0.771 261 P CB 0.588 32.268 31.700 -0.034 0.000 0.858 262 G N 2.190 111.124 108.800 0.223 0.000 2.653 262 G HA2 0.465 4.447 3.960 0.037 0.000 0.265 262 G HA3 0.465 4.447 3.960 0.037 0.000 0.265 262 G C -1.053 174.075 174.900 0.380 0.000 1.237 262 G CA -0.353 44.875 45.100 0.214 0.000 0.946 262 G HN 0.634 nan 8.290 nan 0.000 0.522 263 Y N -2.647 117.771 120.300 0.197 0.000 2.581 263 Y HA 0.477 5.048 4.550 0.036 0.000 0.337 263 Y C -1.038 174.915 175.900 0.089 0.000 1.108 263 Y CA -1.856 56.308 58.100 0.107 0.000 1.033 263 Y CB 0.733 39.179 38.460 -0.025 0.000 1.318 263 Y HN 0.345 nan 8.280 nan 0.000 0.459 264 D N 1.546 122.067 120.400 0.200 0.000 2.458 264 D HA 0.383 5.046 4.640 0.037 0.000 0.243 264 D C 1.180 177.567 176.300 0.145 0.000 1.146 264 D CA 2.158 56.230 54.000 0.121 0.000 0.877 264 D CB 1.070 41.936 40.800 0.109 0.000 1.176 264 D HN 1.114 nan 8.370 nan 0.000 0.461 265 G N 1.963 110.799 108.800 0.060 0.000 2.195 265 G HA2 -0.286 3.697 3.960 0.037 0.000 0.246 265 G HA3 -0.286 3.697 3.960 0.037 0.000 0.246 265 G C 0.461 175.367 174.900 0.009 0.000 0.984 265 G CA -0.013 45.128 45.100 0.067 0.000 0.633 265 G HN 0.565 nan 8.290 nan 0.000 0.525 266 L N 1.191 122.271 121.223 -0.238 0.000 2.601 266 L HA 0.466 4.828 4.340 0.037 0.000 0.277 266 L C 0.675 177.518 176.870 -0.044 0.000 1.219 266 L CA 0.224 54.826 54.840 -0.397 0.000 0.915 266 L CB 0.300 41.904 42.059 -0.758 0.000 1.160 266 L HN 0.431 nan 8.230 nan 0.000 0.494 267 R N 5.609 126.155 120.500 0.076 0.000 2.604 267 R HA 0.598 4.960 4.340 0.037 0.000 0.281 267 R C -1.753 174.667 176.300 0.201 0.000 1.020 267 R CA -0.622 55.519 56.100 0.069 0.000 0.899 267 R CB 1.409 31.725 30.300 0.026 0.000 1.205 267 R HN 0.590 nan 8.270 nan 0.000 0.450 268 F N -0.197 119.806 119.950 0.089 0.000 2.631 268 F HA 0.564 5.112 4.527 0.036 0.000 0.308 268 F C -1.311 174.572 175.800 0.138 0.000 1.097 268 F CA -1.047 57.010 58.000 0.094 0.000 0.952 268 F CB 1.574 40.623 39.000 0.080 0.000 1.307 268 F HN 0.388 nan 8.300 nan 0.000 0.450 269 E N 1.626 121.982 120.200 0.259 0.000 2.207 269 E HA 0.679 5.051 4.350 0.037 0.000 0.270 269 E C -1.153 175.619 176.600 0.287 0.000 0.927 269 E CA -1.324 55.180 56.400 0.172 0.000 0.799 269 E CB 2.953 32.693 29.700 0.066 0.000 1.172 269 E HN 0.690 nan 8.360 nan 0.000 0.404 270 V N -1.617 118.449 119.914 0.253 0.000 3.040 270 V HA 0.837 4.980 4.120 0.037 0.000 0.312 270 V C -0.216 175.959 176.094 0.134 0.000 1.115 270 V CA -1.214 61.219 62.300 0.222 0.000 0.998 270 V CB 1.481 33.478 31.823 0.290 0.000 1.042 270 V HN 0.793 nan 8.190 nan 0.000 0.433 271 A N 2.247 125.125 122.820 0.097 0.000 2.498 271 A HA 0.605 4.947 4.320 0.037 0.000 0.239 271 A C 0.543 178.163 177.584 0.060 0.000 1.068 271 A CA 0.380 52.455 52.037 0.063 0.000 0.766 271 A CB 0.229 19.256 19.000 0.046 0.000 1.003 271 A HN 2.223 nan 8.150 nan 0.000 0.497 272 V N 0.000 119.936 119.914 0.037 0.000 2.409 272 V HA 0.000 4.142 4.120 0.037 0.000 0.244 272 V CA 0.000 62.313 62.300 0.021 0.000 1.235 272 V CB 0.000 31.826 31.823 0.005 0.000 1.184 272 V HN 0.000 nan 8.190 nan 0.000 0.556