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 1zrm_1_A DATA FIRST_RESID 3 DATA SEQUENCE YIKGIAFDLY GTLFDVHSVV GRCDEAFPGR GREISALWRQ KQLEYTWLRS DATA SEQUENCE LMNRYVNFQQ ATEDALRFTC RHLGLDLDAR TRSTLCDAYL RLAPFSEVPD DATA SEQUENCE SLRELKRRGL KLAILSNGSP QSIDAVVSHA GLRDGFDHLL SVDPVQVYKP DATA SEQUENCE DNRVYELAEQ ALGLDRSAIL FVASNAWDAT GARYFGFPTC WINRTGNVFE DATA SEQUENCE EMGQTPDWEV TSLRAVVELF 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.971 175.900 0.118 0.000 1.272 3 Y CA 0.000 58.156 58.100 0.094 0.000 1.940 3 Y CB 0.000 38.505 38.460 0.074 0.000 1.050 4 I N 3.876 124.538 120.570 0.154 0.000 2.474 4 I HA 0.392 4.558 4.170 -0.007 0.000 0.287 4 I C 0.415 176.618 176.117 0.143 0.000 1.048 4 I CA -0.419 60.988 61.300 0.178 0.000 1.383 4 I CB 1.823 39.984 38.000 0.269 0.000 1.412 4 I HN 0.768 nan 8.210 nan 0.000 0.531 5 K N 3.421 123.880 120.400 0.099 0.000 2.450 5 K HA 0.327 4.644 4.320 -0.007 0.000 0.206 5 K C 0.516 177.132 176.600 0.027 0.000 1.148 5 K CA 0.108 56.430 56.287 0.058 0.000 1.014 5 K CB 1.773 34.311 32.500 0.064 0.000 0.966 5 K HN 0.803 nan 8.250 nan 0.000 0.566 6 G N 0.677 109.495 108.800 0.030 0.000 2.692 6 G HA2 0.688 4.644 3.960 -0.007 0.000 0.291 6 G HA3 0.688 4.644 3.960 -0.007 0.000 0.291 6 G C -1.438 173.423 174.900 -0.066 0.000 1.423 6 G CA -0.597 44.500 45.100 -0.006 0.000 0.843 6 G HN -0.027 nan 8.290 nan 0.000 0.486 7 I N 0.493 120.970 120.570 -0.154 0.000 2.569 7 I HA 0.576 4.742 4.170 -0.007 0.000 0.290 7 I C 0.038 175.870 176.117 -0.474 0.000 1.088 7 I CA -0.990 60.091 61.300 -0.365 0.000 1.047 7 I CB 2.331 40.006 38.000 -0.541 0.000 1.237 7 I HN 0.657 nan 8.210 nan 0.000 0.421 8 A N 6.282 128.779 122.820 -0.538 0.000 2.288 8 A HA 0.844 5.160 4.320 -0.007 0.000 0.320 8 A C -1.241 175.903 177.584 -0.734 0.000 1.217 8 A CA -0.205 51.569 52.037 -0.439 0.000 0.840 8 A CB 0.399 19.252 19.000 -0.245 0.000 1.179 8 A HN 0.495 nan 8.150 nan 0.000 0.504 9 F N 0.717 120.518 119.950 -0.247 0.000 2.508 9 F HA 0.394 4.914 4.527 -0.011 0.000 0.325 9 F C 0.380 176.028 175.800 -0.253 0.000 1.090 9 F CA -0.657 57.179 58.000 -0.274 0.000 0.945 9 F CB 1.964 40.917 39.000 -0.077 0.000 1.156 9 F HN 0.747 nan 8.300 nan 0.000 0.463 10 D N 1.754 122.124 120.400 -0.051 0.000 2.304 10 D HA 0.268 4.904 4.640 -0.007 0.000 0.247 10 D C 0.509 176.846 176.300 0.062 0.000 1.089 10 D CA -0.311 53.700 54.000 0.017 0.000 0.910 10 D CB 1.194 42.014 40.800 0.032 0.000 1.199 10 D HN 0.417 nan 8.370 nan 0.000 0.426 11 L N 3.407 124.634 121.223 0.007 0.000 2.117 11 L HA 0.218 4.554 4.340 -0.007 0.000 0.200 11 L C -0.077 176.797 176.870 0.007 0.000 1.110 11 L CA 0.886 55.673 54.840 -0.089 0.000 0.774 11 L CB -0.682 41.120 42.059 -0.429 0.000 0.934 11 L HN 0.534 nan 8.230 nan 0.000 0.456 12 Y N 1.299 121.685 120.300 0.144 0.000 2.784 12 Y HA 0.393 4.940 4.550 -0.004 0.000 0.355 12 Y C 1.389 177.425 175.900 0.226 0.000 1.198 12 Y CA 0.572 58.788 58.100 0.193 0.000 1.588 12 Y CB -0.485 38.089 38.460 0.189 0.000 1.220 12 Y HN 0.451 nan 8.280 nan 0.000 0.517 13 G N 1.628 110.673 108.800 0.408 0.000 2.195 13 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.224 13 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.224 13 G C 0.865 176.024 174.900 0.431 0.000 0.990 13 G CA 0.446 45.801 45.100 0.424 0.000 0.639 13 G HN 0.571 nan 8.290 nan 0.000 0.514 14 T N -0.089 114.679 114.554 0.357 0.000 3.114 14 T HA 0.357 4.703 4.350 -0.007 0.000 0.240 14 T C 2.284 177.115 174.700 0.220 0.000 0.983 14 T CA 1.092 63.306 62.100 0.190 0.000 1.151 14 T CB 0.094 69.036 68.868 0.123 0.000 0.974 14 T HN 0.167 nan 8.240 nan 0.000 0.442 15 L N -0.882 120.491 121.223 0.250 0.000 2.388 15 L HA 0.410 4.746 4.340 -0.007 0.000 0.209 15 L C -0.298 176.529 176.870 -0.071 0.000 1.061 15 L CA 0.431 55.317 54.840 0.076 0.000 0.834 15 L CB 0.242 42.302 42.059 0.001 0.000 1.029 15 L HN 0.148 nan 8.230 nan 0.000 0.473 16 F N -0.169 119.830 119.950 0.082 0.000 2.469 16 F HA 0.306 4.827 4.527 -0.010 0.000 0.332 16 F C 0.059 175.692 175.800 -0.277 0.000 1.103 16 F CA -1.262 56.659 58.000 -0.132 0.000 0.979 16 F CB 1.029 39.968 39.000 -0.100 0.000 1.137 16 F HN -0.235 nan 8.300 nan 0.000 0.463 17 D N 1.704 121.778 120.400 -0.543 0.000 2.295 17 D HA 0.210 4.846 4.640 -0.007 0.000 0.248 17 D C 0.821 177.043 176.300 -0.129 0.000 1.154 17 D CA -0.091 53.573 54.000 -0.561 0.000 0.857 17 D CB 1.621 41.916 40.800 -0.842 0.000 1.117 17 D HN 0.362 nan 8.370 nan 0.000 0.468 18 V N 2.547 122.463 119.914 0.003 0.000 3.573 18 V HA -0.005 4.111 4.120 -0.007 0.000 0.270 18 V C 1.800 177.857 176.094 -0.061 0.000 1.221 18 V CA 0.679 62.953 62.300 -0.043 0.000 1.163 18 V CB -0.619 31.230 31.823 0.044 0.000 0.847 18 V HN 0.666 nan 8.190 nan 0.000 0.468 19 H N 1.342 120.366 119.070 -0.077 0.000 2.524 19 H HA -0.032 4.520 4.556 -0.007 0.000 0.282 19 H C 2.098 177.387 175.328 -0.065 0.000 1.016 19 H CA 1.294 57.315 56.048 -0.044 0.000 1.270 19 H CB 0.253 30.009 29.762 -0.011 0.000 1.394 19 H HN 0.577 nan 8.280 nan 0.000 0.568 20 S N -0.124 115.537 115.700 -0.064 0.000 2.400 20 S HA -0.117 4.349 4.470 -0.007 0.000 0.232 20 S C 2.378 176.893 174.600 -0.142 0.000 1.025 20 S CA 1.029 59.177 58.200 -0.087 0.000 0.993 20 S CB -0.286 62.869 63.200 -0.075 0.000 0.808 20 S HN 0.207 nan 8.310 nan 0.000 0.478 21 V N 2.394 122.179 119.914 -0.215 0.000 2.427 21 V HA -0.162 3.954 4.120 -0.007 0.000 0.248 21 V C 2.566 178.612 176.094 -0.080 0.000 1.051 21 V CA 1.565 63.754 62.300 -0.185 0.000 1.048 21 V CB -1.085 30.518 31.823 -0.365 0.000 0.666 21 V HN 0.598 nan 8.190 nan 0.000 0.456 22 V N 0.300 120.110 119.914 -0.173 0.000 2.453 22 V HA -0.181 3.935 4.120 -0.007 0.000 0.252 22 V C 2.290 178.335 176.094 -0.082 0.000 1.068 22 V CA 2.453 64.662 62.300 -0.151 0.000 1.070 22 V CB -1.715 29.882 31.823 -0.376 0.000 0.664 22 V HN 0.411 nan 8.190 nan 0.000 0.461 23 G N -0.097 108.646 108.800 -0.095 0.000 2.453 23 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.215 23 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.215 23 G C 1.731 176.631 174.900 -0.000 0.000 1.201 23 G CA 0.772 45.850 45.100 -0.037 0.000 0.784 23 G HN 0.415 nan 8.290 nan 0.000 0.545 24 R N -0.158 120.348 120.500 0.011 0.000 2.127 24 R HA -0.060 4.277 4.340 -0.007 0.000 0.238 24 R C 2.632 178.974 176.300 0.070 0.000 1.134 24 R CA 1.022 57.145 56.100 0.037 0.000 0.975 24 R CB -1.177 29.156 30.300 0.055 0.000 0.865 24 R HN 0.420 nan 8.270 nan 0.000 0.447 25 C N -0.133 119.233 119.300 0.110 0.000 2.446 25 C HA -0.097 4.359 4.460 -0.007 0.000 0.277 25 C C 2.276 177.362 174.990 0.160 0.000 1.275 25 C CA 0.655 59.780 59.018 0.178 0.000 1.727 25 C CB -0.833 27.023 27.740 0.193 0.000 2.010 25 C HN 0.505 nan 8.230 nan 0.000 0.486 26 D N 0.042 120.495 120.400 0.089 0.000 2.269 26 D HA -0.128 4.508 4.640 -0.007 0.000 0.208 26 D C 2.227 178.547 176.300 0.032 0.000 0.963 26 D CA 0.770 54.812 54.000 0.071 0.000 0.864 26 D CB -0.131 40.694 40.800 0.042 0.000 0.936 26 D HN 0.596 nan 8.370 nan 0.000 0.505 27 E N -0.586 119.618 120.200 0.008 0.000 2.152 27 E HA -0.111 4.236 4.350 -0.007 0.000 0.192 27 E C 1.756 178.301 176.600 -0.091 0.000 0.983 27 E CA 0.847 57.229 56.400 -0.029 0.000 0.818 27 E CB 0.034 29.720 29.700 -0.023 0.000 0.758 27 E HN 0.293 nan 8.360 nan 0.000 0.467 28 A N 0.113 122.855 122.820 -0.131 0.000 1.911 28 A HA 0.091 4.408 4.320 -0.007 0.000 0.212 28 A C 0.525 177.712 177.584 -0.661 0.000 1.189 28 A CA 0.408 52.206 52.037 -0.398 0.000 0.639 28 A CB 0.097 18.845 19.000 -0.419 0.000 0.839 28 A HN 0.237 nan 8.150 nan 0.000 0.449 29 F N 0.030 119.968 119.950 -0.021 0.000 2.531 29 F HA 0.363 4.886 4.527 -0.007 0.000 0.333 29 F C -2.742 173.050 175.800 -0.014 0.000 1.292 29 F CA -2.849 55.137 58.000 -0.023 0.000 1.184 29 F CB 0.761 39.742 39.000 -0.032 0.000 1.426 29 F HN -0.065 nan 8.300 nan 0.000 0.559 30 P HA 0.059 nan 4.420 nan 0.000 0.259 30 P C 1.027 178.367 177.300 0.066 0.000 1.163 30 P CA 1.691 64.822 63.100 0.052 0.000 0.760 30 P CB 0.597 32.308 31.700 0.018 0.000 0.762 31 G N 3.764 112.598 108.800 0.056 0.000 2.336 31 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.233 31 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.233 31 G C 1.032 175.964 174.900 0.054 0.000 1.053 31 G CA -0.062 45.068 45.100 0.049 0.000 0.625 31 G HN 0.543 nan 8.290 nan 0.000 0.511 32 R N 1.142 121.686 120.500 0.073 0.000 2.362 32 R HA 0.325 4.661 4.340 -0.007 0.000 0.227 32 R C 2.568 178.909 176.300 0.067 0.000 0.905 32 R CA 0.611 56.745 56.100 0.057 0.000 1.067 32 R CB 0.049 30.369 30.300 0.034 0.000 1.078 32 R HN 0.389 nan 8.270 nan 0.000 0.516 33 G N 1.793 110.646 108.800 0.087 0.000 2.513 33 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.219 33 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.219 33 G C 1.437 176.375 174.900 0.064 0.000 1.160 33 G CA 0.828 45.980 45.100 0.086 0.000 0.767 33 G HN 0.178 nan 8.290 nan 0.000 0.571 34 R N 0.167 120.697 120.500 0.050 0.000 2.075 34 R HA 0.066 4.402 4.340 -0.007 0.000 0.232 34 R C 2.442 178.783 176.300 0.069 0.000 1.126 34 R CA 1.327 57.459 56.100 0.054 0.000 0.963 34 R CB -0.598 29.742 30.300 0.066 0.000 0.858 34 R HN 0.625 nan 8.270 nan 0.000 0.435 35 E N 0.366 120.601 120.200 0.057 0.000 2.077 35 E HA -0.169 4.177 4.350 -0.007 0.000 0.193 35 E C 1.734 178.367 176.600 0.055 0.000 0.989 35 E CA 1.221 57.653 56.400 0.052 0.000 0.800 35 E CB -0.036 29.681 29.700 0.029 0.000 0.746 35 E HN 0.283 nan 8.360 nan 0.000 0.452 36 I N 0.363 120.958 120.570 0.042 0.000 2.142 36 I HA -0.252 3.914 4.170 -0.007 0.000 0.240 36 I C 2.754 178.971 176.117 0.167 0.000 1.078 36 I CA 1.104 62.425 61.300 0.036 0.000 1.343 36 I CB -0.438 37.553 38.000 -0.014 0.000 1.046 36 I HN 0.128 nan 8.210 nan 0.000 0.405 37 S N 0.511 116.333 115.700 0.202 0.000 2.370 37 S HA -0.229 4.237 4.470 -0.007 0.000 0.226 37 S C 2.207 176.927 174.600 0.200 0.000 1.033 37 S CA 1.554 59.911 58.200 0.261 0.000 1.011 37 S CB -0.292 62.988 63.200 0.133 0.000 0.852 37 S HN 0.469 nan 8.310 nan 0.000 0.457 38 A N 1.328 124.232 122.820 0.140 0.000 1.865 38 A HA -0.050 4.266 4.320 -0.007 0.000 0.217 38 A C 2.178 179.828 177.584 0.109 0.000 1.191 38 A CA 1.804 53.910 52.037 0.115 0.000 0.623 38 A CB -1.045 18.014 19.000 0.098 0.000 0.826 38 A HN 0.562 nan 8.150 nan 0.000 0.444 39 L N -1.561 119.730 121.223 0.113 0.000 2.046 39 L HA -0.126 4.211 4.340 -0.007 0.000 0.208 39 L C 2.201 179.145 176.870 0.123 0.000 1.077 39 L CA 2.004 56.897 54.840 0.088 0.000 0.747 39 L CB -0.789 41.318 42.059 0.080 0.000 0.896 39 L HN 0.648 nan 8.230 nan 0.000 0.432 40 W N 0.987 122.258 121.300 -0.049 0.000 2.317 40 W HA -0.297 4.360 4.660 -0.005 0.000 0.318 40 W C 2.925 179.369 176.519 -0.125 0.000 1.227 40 W CA 2.368 59.664 57.345 -0.081 0.000 1.269 40 W CB -0.769 28.681 29.460 -0.016 0.000 1.155 40 W HN 0.239 nan 8.180 nan 0.000 0.484 41 R N 0.754 121.295 120.500 0.068 0.000 2.091 41 R HA -0.243 4.093 4.340 -0.007 0.000 0.238 41 R C 2.225 178.457 176.300 -0.113 0.000 1.136 41 R CA 2.412 58.472 56.100 -0.067 0.000 0.959 41 R CB -1.193 29.120 30.300 0.022 0.000 0.856 41 R HN 0.213 nan 8.270 nan 0.000 0.437 42 Q N 0.164 119.915 119.800 -0.081 0.000 2.079 42 Q HA -0.071 4.266 4.340 -0.007 0.000 0.200 42 Q C 1.430 177.237 176.000 -0.323 0.000 0.974 42 Q CA 1.748 57.457 55.803 -0.156 0.000 0.840 42 Q CB 0.054 28.746 28.738 -0.076 0.000 0.898 42 Q HN 0.158 nan 8.270 nan 0.000 0.430 43 K N 0.153 120.343 120.400 -0.350 0.000 2.097 43 K HA -0.117 4.199 4.320 -0.007 0.000 0.205 43 K C 1.990 178.108 176.600 -0.804 0.000 1.050 43 K CA 1.108 56.983 56.287 -0.687 0.000 0.938 43 K CB -0.312 31.757 32.500 -0.719 0.000 0.718 43 K HN 0.430 nan 8.250 nan 0.000 0.442 44 Q N 0.685 120.182 119.800 -0.505 0.000 2.030 44 Q HA -0.105 4.231 4.340 -0.007 0.000 0.204 44 Q C 2.198 177.887 176.000 -0.518 0.000 0.986 44 Q CA 1.355 56.875 55.803 -0.472 0.000 0.843 44 Q CB -0.050 28.418 28.738 -0.451 0.000 0.904 44 Q HN 0.230 nan 8.270 nan 0.000 0.420 45 L N 0.183 121.044 121.223 -0.603 0.000 2.027 45 L HA -0.190 4.146 4.340 -0.007 0.000 0.206 45 L C 2.303 178.290 176.870 -1.472 0.000 1.074 45 L CA 1.291 55.512 54.840 -1.032 0.000 0.745 45 L CB -0.496 40.907 42.059 -1.093 0.000 0.898 45 L HN 0.275 nan 8.230 nan 0.000 0.433 46 E N -0.521 119.077 120.200 -1.003 0.000 2.085 46 E HA -0.230 4.116 4.350 -0.007 0.000 0.194 46 E C 2.182 178.665 176.600 -0.196 0.000 0.994 46 E CA 1.262 57.337 56.400 -0.542 0.000 0.801 46 E CB -0.119 29.400 29.700 -0.302 0.000 0.743 46 E HN 0.427 nan 8.360 nan 0.000 0.453 47 Y N 0.847 120.903 120.300 -0.406 0.000 2.293 47 Y HA -0.151 4.395 4.550 -0.007 0.000 0.291 47 Y C 2.876 178.601 175.900 -0.291 0.000 1.137 47 Y CA 1.453 59.375 58.100 -0.297 0.000 1.202 47 Y CB -1.196 37.093 38.460 -0.285 0.000 0.990 47 Y HN 0.183 nan 8.280 nan 0.000 0.537 48 T N -3.773 110.584 114.554 -0.329 0.000 2.857 48 T HA -0.146 4.200 4.350 -0.007 0.000 0.266 48 T C 1.766 176.448 174.700 -0.029 0.000 1.048 48 T CA 0.970 62.773 62.100 -0.495 0.000 1.139 48 T CB -0.528 67.746 68.868 -0.991 0.000 0.874 48 T HN 0.184 nan 8.240 nan 0.000 0.455 49 W N 1.598 122.833 121.300 -0.108 0.000 2.378 49 W HA 0.299 4.954 4.660 -0.007 0.000 0.313 49 W C 2.297 178.808 176.519 -0.013 0.000 1.197 49 W CA -0.317 56.988 57.345 -0.068 0.000 1.304 49 W CB -1.382 27.986 29.460 -0.153 0.000 1.148 49 W HN 0.278 nan 8.180 nan 0.000 0.494 50 L N -0.038 121.316 121.223 0.218 0.000 2.083 50 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 50 L C 2.676 179.596 176.870 0.084 0.000 1.083 50 L CA 1.307 56.218 54.840 0.118 0.000 0.752 50 L CB -0.779 41.321 42.059 0.068 0.000 0.899 50 L HN -0.083 nan 8.230 nan 0.000 0.433 51 R N -0.660 119.892 120.500 0.086 0.000 2.092 51 R HA -0.084 4.252 4.340 -0.007 0.000 0.231 51 R C 2.509 178.912 176.300 0.171 0.000 1.119 51 R CA 1.397 57.554 56.100 0.095 0.000 0.970 51 R CB -0.191 30.165 30.300 0.092 0.000 0.864 51 R HN 0.258 nan 8.270 nan 0.000 0.440 52 S N 1.110 116.957 115.700 0.245 0.000 2.383 52 S HA -0.063 4.403 4.470 -0.007 0.000 0.227 52 S C 1.887 176.570 174.600 0.138 0.000 1.026 52 S CA 0.907 59.249 58.200 0.237 0.000 0.981 52 S CB -0.076 63.302 63.200 0.295 0.000 0.818 52 S HN 0.222 nan 8.310 nan 0.000 0.472 53 L N 0.595 121.888 121.223 0.117 0.000 2.156 53 L HA 0.055 4.391 4.340 -0.007 0.000 0.208 53 L C 2.092 178.992 176.870 0.051 0.000 1.095 53 L CA 0.965 55.847 54.840 0.070 0.000 0.770 53 L CB -0.320 41.774 42.059 0.059 0.000 0.914 53 L HN 0.350 nan 8.230 nan 0.000 0.439 54 M N -1.277 118.355 119.600 0.054 0.000 2.495 54 M HA 0.065 4.541 4.480 -0.007 0.000 0.237 54 M C 0.392 176.717 176.300 0.041 0.000 1.131 54 M CA 0.068 55.388 55.300 0.034 0.000 1.032 54 M CB 0.054 32.665 32.600 0.018 0.000 1.513 54 M HN 0.153 nan 8.290 nan 0.000 0.488 55 N N 1.916 120.654 118.700 0.063 0.000 2.747 55 N HA -0.141 4.595 4.740 -0.007 0.000 0.249 55 N C -1.131 174.425 175.510 0.077 0.000 1.107 55 N CA 0.525 53.615 53.050 0.067 0.000 0.707 55 N CB -0.371 38.139 38.487 0.038 0.000 1.054 55 N HN 0.200 nan 8.380 nan 0.000 0.555 56 R N 1.272 121.827 120.500 0.091 0.000 2.664 56 R HA 0.174 4.510 4.340 -0.007 0.000 0.281 56 R C -0.626 175.749 176.300 0.126 0.000 1.383 56 R CA -0.525 55.623 56.100 0.080 0.000 1.563 56 R CB -0.320 29.996 30.300 0.026 0.000 1.131 56 R HN 0.306 nan 8.270 nan 0.000 0.599 57 Y N 1.648 121.969 120.300 0.035 0.000 2.309 57 Y HA 0.333 4.878 4.550 -0.007 0.000 0.327 57 Y C 0.091 176.024 175.900 0.055 0.000 1.172 57 Y CA -0.421 57.714 58.100 0.057 0.000 1.280 57 Y CB 0.940 39.396 38.460 -0.006 0.000 1.234 57 Y HN 0.188 nan 8.280 nan 0.000 0.512 58 V N 3.346 122.874 119.914 -0.643 0.000 3.012 58 V HA 0.468 4.584 4.120 -0.007 0.000 0.307 58 V C -0.945 174.691 176.094 -0.763 0.000 1.166 58 V CA -1.294 60.722 62.300 -0.473 0.000 0.974 58 V CB 1.384 33.095 31.823 -0.187 0.000 1.040 58 V HN 0.970 nan 8.190 nan 0.000 0.428 59 N N 1.703 120.161 118.700 -0.403 0.000 2.297 59 N HA 0.105 4.841 4.740 -0.007 0.000 0.232 59 N C 0.473 176.050 175.510 0.111 0.000 1.311 59 N CA -0.170 52.810 53.050 -0.116 0.000 0.897 59 N CB 0.058 38.596 38.487 0.086 0.000 1.137 59 N HN 0.735 nan 8.380 nan 0.000 0.449 60 F N -0.017 120.008 119.950 0.125 0.000 2.154 60 F HA -0.194 4.330 4.527 -0.006 0.000 0.301 60 F C 2.093 177.857 175.800 -0.060 0.000 1.087 60 F CA 1.722 59.756 58.000 0.056 0.000 1.274 60 F CB -0.366 38.692 39.000 0.097 0.000 1.009 60 F HN 0.600 nan 8.300 nan 0.000 0.485 61 Q N -0.977 118.817 119.800 -0.010 0.000 2.124 61 Q HA -0.263 4.073 4.340 -0.007 0.000 0.202 61 Q C 2.147 178.071 176.000 -0.127 0.000 0.977 61 Q CA 1.627 57.367 55.803 -0.105 0.000 0.850 61 Q CB -0.346 28.396 28.738 0.006 0.000 0.901 61 Q HN 0.380 nan 8.270 nan 0.000 0.429 62 Q N 0.704 120.453 119.800 -0.085 0.000 2.083 62 Q HA -0.068 4.268 4.340 -0.007 0.000 0.198 62 Q C 1.902 177.841 176.000 -0.102 0.000 0.969 62 Q CA 1.685 57.442 55.803 -0.077 0.000 0.838 62 Q CB -0.372 28.325 28.738 -0.068 0.000 0.900 62 Q HN 0.350 nan 8.270 nan 0.000 0.436 63 A N -0.723 122.008 122.820 -0.149 0.000 1.933 63 A HA -0.175 4.141 4.320 -0.007 0.000 0.218 63 A C 2.287 179.746 177.584 -0.208 0.000 1.175 63 A CA 2.005 53.950 52.037 -0.153 0.000 0.628 63 A CB -1.030 17.836 19.000 -0.223 0.000 0.814 63 A HN 0.481 nan 8.150 nan 0.000 0.444 64 T N -0.699 113.610 114.554 -0.408 0.000 2.777 64 T HA -0.130 4.216 4.350 -0.007 0.000 0.266 64 T C 1.871 176.593 174.700 0.036 0.000 1.040 64 T CA 1.493 63.396 62.100 -0.329 0.000 1.141 64 T CB -0.170 68.307 68.868 -0.652 0.000 0.868 64 T HN 0.709 nan 8.240 nan 0.000 0.444 65 E N 0.714 120.895 120.200 -0.031 0.000 2.047 65 E HA -0.182 4.164 4.350 -0.007 0.000 0.191 65 E C 1.681 178.278 176.600 -0.005 0.000 0.987 65 E CA 1.230 57.626 56.400 -0.007 0.000 0.799 65 E CB 0.004 29.692 29.700 -0.020 0.000 0.752 65 E HN 0.332 nan 8.360 nan 0.000 0.449 66 D N 0.329 120.745 120.400 0.025 0.000 2.117 66 D HA -0.157 4.479 4.640 -0.007 0.000 0.197 66 D C 1.799 178.217 176.300 0.197 0.000 0.987 66 D CA 1.360 55.419 54.000 0.099 0.000 0.829 66 D CB -0.338 40.521 40.800 0.099 0.000 0.961 66 D HN 0.299 nan 8.370 nan 0.000 0.460 67 A N 0.578 123.479 122.820 0.135 0.000 1.930 67 A HA -0.116 4.200 4.320 -0.007 0.000 0.217 67 A C 2.129 179.673 177.584 -0.067 0.000 1.175 67 A CA 0.853 52.885 52.037 -0.008 0.000 0.627 67 A CB -0.572 18.387 19.000 -0.069 0.000 0.815 67 A HN 0.226 nan 8.150 nan 0.000 0.443 68 L N -0.279 120.775 121.223 -0.281 0.000 2.056 68 L HA -0.026 4.310 4.340 -0.007 0.000 0.207 68 L C 2.379 179.049 176.870 -0.333 0.000 1.078 68 L CA 2.111 56.529 54.840 -0.705 0.000 0.749 68 L CB -0.632 40.859 42.059 -0.946 0.000 0.901 68 L HN 0.433 nan 8.230 nan 0.000 0.433 69 R N -1.559 118.850 120.500 -0.151 0.000 2.096 69 R HA -0.237 4.099 4.340 -0.007 0.000 0.235 69 R C 2.322 178.607 176.300 -0.024 0.000 1.127 69 R CA 1.946 58.001 56.100 -0.075 0.000 0.968 69 R CB -0.469 29.824 30.300 -0.013 0.000 0.861 69 R HN 0.450 nan 8.270 nan 0.000 0.440 70 F N 0.704 120.611 119.950 -0.072 0.000 2.128 70 F HA -0.116 4.407 4.527 -0.007 0.000 0.295 70 F C 2.072 177.835 175.800 -0.062 0.000 1.100 70 F CA 1.752 59.734 58.000 -0.029 0.000 1.260 70 F CB -0.439 38.581 39.000 0.033 0.000 1.009 70 F HN -0.087 nan 8.300 nan 0.000 0.476 71 T N 0.070 114.610 114.554 -0.025 0.000 2.652 71 T HA -0.260 4.086 4.350 -0.007 0.000 0.267 71 T C 2.151 176.715 174.700 -0.227 0.000 1.039 71 T CA 1.868 63.900 62.100 -0.113 0.000 1.153 71 T CB -1.080 67.713 68.868 -0.125 0.000 0.863 71 T HN 0.425 nan 8.240 nan 0.000 0.428 72 C N 1.134 120.260 119.300 -0.290 0.000 2.432 72 C HA -0.017 4.439 4.460 -0.007 0.000 0.277 72 C C 2.891 177.716 174.990 -0.275 0.000 1.249 72 C CA 0.483 59.298 59.018 -0.338 0.000 1.725 72 C CB -1.026 26.511 27.740 -0.338 0.000 2.028 72 C HN 0.531 nan 8.230 nan 0.000 0.477 73 R N -0.466 119.885 120.500 -0.249 0.000 2.120 73 R HA -0.150 4.186 4.340 -0.007 0.000 0.234 73 R C 2.009 178.141 176.300 -0.281 0.000 1.123 73 R CA 1.572 57.532 56.100 -0.233 0.000 0.975 73 R CB -0.472 29.703 30.300 -0.207 0.000 0.866 73 R HN 0.713 nan 8.270 nan 0.000 0.446 74 H N 0.092 118.872 119.070 -0.483 0.000 2.502 74 H HA 0.096 4.648 4.556 -0.006 0.000 0.283 74 H C 1.476 176.639 175.328 -0.274 0.000 1.015 74 H CA 0.940 56.711 56.048 -0.462 0.000 1.298 74 H CB 0.226 29.588 29.762 -0.667 0.000 1.411 74 H HN 0.054 nan 8.280 nan 0.000 0.556 75 L N -1.124 119.919 121.223 -0.301 0.000 2.585 75 L HA 0.258 4.594 4.340 -0.007 0.000 0.226 75 L C 1.538 178.260 176.870 -0.245 0.000 1.113 75 L CA 0.531 55.204 54.840 -0.279 0.000 0.876 75 L CB 0.385 42.313 42.059 -0.218 0.000 1.072 75 L HN 0.607 nan 8.230 nan 0.000 0.468 76 G N 0.389 109.047 108.800 -0.236 0.000 2.157 76 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.248 76 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.248 76 G C -0.054 174.757 174.900 -0.149 0.000 0.979 76 G CA -0.321 44.675 45.100 -0.173 0.000 0.650 76 G HN 0.094 nan 8.290 nan 0.000 0.529 77 L N 1.091 122.187 121.223 -0.212 0.000 2.380 77 L HA 0.471 4.807 4.340 -0.007 0.000 0.273 77 L C 0.320 177.124 176.870 -0.110 0.000 1.138 77 L CA -0.360 54.353 54.840 -0.212 0.000 0.832 77 L CB 1.019 42.721 42.059 -0.596 0.000 1.124 77 L HN 0.149 nan 8.230 nan 0.000 0.454 78 D N 2.237 122.661 120.400 0.040 0.000 2.422 78 D HA 0.281 4.917 4.640 -0.007 0.000 0.227 78 D C -0.531 175.860 176.300 0.152 0.000 1.190 78 D CA -0.188 53.847 54.000 0.058 0.000 0.905 78 D CB 0.443 41.274 40.800 0.053 0.000 1.034 78 D HN 0.236 nan 8.370 nan 0.000 0.507 79 L N 3.952 125.226 121.223 0.085 0.000 2.282 79 L HA 0.276 4.612 4.340 -0.007 0.000 0.287 79 L C -0.343 176.559 176.870 0.053 0.000 1.075 79 L CA -0.502 54.419 54.840 0.135 0.000 0.839 79 L CB 0.187 42.260 42.059 0.025 0.000 1.219 79 L HN 0.308 nan 8.230 nan 0.000 0.434 80 D N 3.081 123.509 120.400 0.047 0.000 2.354 80 D HA 0.397 5.034 4.640 -0.007 0.000 0.247 80 D C 1.262 177.561 176.300 -0.000 0.000 1.138 80 D CA 0.035 54.041 54.000 0.009 0.000 0.958 80 D CB 0.977 41.774 40.800 -0.005 0.000 1.144 80 D HN 0.528 nan 8.370 nan 0.000 0.458 81 A N 0.951 123.767 122.820 -0.007 0.000 1.884 81 A HA -0.300 4.016 4.320 -0.007 0.000 0.219 81 A C 2.204 179.783 177.584 -0.008 0.000 1.197 81 A CA 1.693 53.726 52.037 -0.008 0.000 0.637 81 A CB -0.755 18.240 19.000 -0.008 0.000 0.827 81 A HN 0.658 nan 8.150 nan 0.000 0.450 82 R N -1.422 119.071 120.500 -0.012 0.000 2.092 82 R HA -0.084 4.252 4.340 -0.007 0.000 0.231 82 R C 2.262 178.553 176.300 -0.015 0.000 1.119 82 R CA 1.724 57.817 56.100 -0.013 0.000 0.970 82 R CB -0.508 29.780 30.300 -0.019 0.000 0.864 82 R HN 0.618 nan 8.270 nan 0.000 0.440 83 T N 0.314 114.854 114.554 -0.023 0.000 2.821 83 T HA -0.119 4.228 4.350 -0.007 0.000 0.267 83 T C 1.730 176.431 174.700 0.001 0.000 1.046 83 T CA 0.874 62.957 62.100 -0.029 0.000 1.139 83 T CB -0.124 68.716 68.868 -0.047 0.000 0.871 83 T HN 0.270 nan 8.240 nan 0.000 0.454 84 R N 1.114 121.613 120.500 -0.003 0.000 2.082 84 R HA -0.113 4.223 4.340 -0.007 0.000 0.234 84 R C 2.601 178.907 176.300 0.009 0.000 1.136 84 R CA 1.895 57.983 56.100 -0.021 0.000 0.935 84 R CB -0.490 29.793 30.300 -0.027 0.000 0.842 84 R HN 0.297 nan 8.270 nan 0.000 0.430 85 S N -0.050 115.659 115.700 0.015 0.000 2.370 85 S HA -0.139 4.327 4.470 -0.007 0.000 0.226 85 S C 1.936 176.568 174.600 0.053 0.000 1.033 85 S CA 1.952 60.172 58.200 0.032 0.000 1.011 85 S CB -0.435 62.776 63.200 0.019 0.000 0.852 85 S HN 0.482 nan 8.310 nan 0.000 0.457 86 T N 2.910 117.488 114.554 0.039 0.000 2.652 86 T HA 0.002 4.348 4.350 -0.007 0.000 0.267 86 T C 1.784 176.543 174.700 0.098 0.000 1.039 86 T CA 1.102 63.230 62.100 0.047 0.000 1.153 86 T CB -0.500 68.377 68.868 0.015 0.000 0.863 86 T HN 0.234 nan 8.240 nan 0.000 0.428 87 L N 0.376 121.671 121.223 0.120 0.000 2.046 87 L HA -0.110 4.226 4.340 -0.007 0.000 0.208 87 L C 2.865 180.017 176.870 0.469 0.000 1.077 87 L CA 0.937 55.923 54.840 0.245 0.000 0.747 87 L CB -0.586 41.545 42.059 0.120 0.000 0.896 87 L HN 0.401 nan 8.230 nan 0.000 0.432 88 C N -0.295 119.223 119.300 0.362 0.000 2.435 88 C HA -0.137 4.319 4.460 -0.007 0.000 0.279 88 C C 2.190 177.350 174.990 0.283 0.000 1.321 88 C CA 0.400 59.661 59.018 0.404 0.000 1.752 88 C CB -0.835 27.037 27.740 0.219 0.000 1.959 88 C HN 0.518 nan 8.230 nan 0.000 0.500 89 D N 0.930 121.440 120.400 0.183 0.000 2.310 89 D HA 0.002 4.638 4.640 -0.007 0.000 0.212 89 D C 2.121 178.483 176.300 0.104 0.000 0.965 89 D CA 1.051 55.120 54.000 0.114 0.000 0.879 89 D CB -0.292 40.544 40.800 0.061 0.000 0.921 89 D HN 0.500 nan 8.370 nan 0.000 0.510 90 A N -0.201 122.704 122.820 0.142 0.000 1.972 90 A HA -0.205 4.111 4.320 -0.007 0.000 0.219 90 A C 1.697 179.271 177.584 -0.016 0.000 1.169 90 A CA 0.928 52.993 52.037 0.047 0.000 0.635 90 A CB -0.904 18.122 19.000 0.044 0.000 0.810 90 A HN 0.269 nan 8.150 nan 0.000 0.446 91 Y N -0.029 120.271 120.300 0.000 0.000 2.574 91 Y HA 0.005 4.551 4.550 -0.008 0.000 0.294 91 Y C 1.694 177.633 175.900 0.064 0.000 1.142 91 Y CA 0.910 59.020 58.100 0.017 0.000 1.314 91 Y CB -0.150 38.282 38.460 -0.047 0.000 0.991 91 Y HN 0.215 nan 8.280 nan 0.000 0.555 92 L N -0.679 120.620 121.223 0.126 0.000 2.592 92 L HA 0.091 4.427 4.340 -0.007 0.000 0.227 92 L C 0.856 177.667 176.870 -0.097 0.000 1.127 92 L CA 0.572 55.429 54.840 0.028 0.000 0.884 92 L CB -0.009 42.052 42.059 0.003 0.000 1.065 92 L HN 0.054 nan 8.230 nan 0.000 0.457 93 R N -0.135 120.315 120.500 -0.083 0.000 2.642 93 R HA 0.334 4.670 4.340 -0.007 0.000 0.435 93 R C -0.104 176.243 176.300 0.078 0.000 1.046 93 R CA -0.299 55.742 56.100 -0.099 0.000 1.103 93 R CB 0.611 30.792 30.300 -0.198 0.000 1.425 93 R HN 0.156 nan 8.270 nan 0.000 0.586 94 L N 1.146 122.406 121.223 0.062 0.000 2.492 94 L HA 0.155 4.491 4.340 -0.007 0.000 0.280 94 L C 0.649 177.658 176.870 0.232 0.000 1.240 94 L CA 0.017 54.915 54.840 0.096 0.000 0.831 94 L CB 0.202 42.330 42.059 0.115 0.000 1.100 94 L HN 0.130 nan 8.230 nan 0.000 0.505 95 A N 3.128 126.021 122.820 0.123 0.000 2.304 95 A HA 0.664 4.980 4.320 -0.007 0.000 0.323 95 A C -2.334 175.175 177.584 -0.125 0.000 1.195 95 A CA -1.650 50.419 52.037 0.054 0.000 0.826 95 A CB 0.698 19.681 19.000 -0.029 0.000 1.184 95 A HN 0.440 nan 8.150 nan 0.000 0.496 96 P HA 0.185 nan 4.420 nan 0.000 0.271 96 P C -0.617 176.455 177.300 -0.380 0.000 1.218 96 P CA 0.045 62.751 63.100 -0.657 0.000 0.780 96 P CB 0.345 31.587 31.700 -0.764 0.000 0.901 97 F N 0.914 120.701 119.950 -0.271 0.000 2.563 97 F HA -0.076 4.446 4.527 -0.008 0.000 0.363 97 F C 2.403 178.104 175.800 -0.164 0.000 1.123 97 F CA 0.799 58.700 58.000 -0.165 0.000 1.307 97 F CB -0.237 38.677 39.000 -0.144 0.000 1.115 97 F HN 0.365 nan 8.300 nan 0.000 0.592 98 S N 1.080 116.819 115.700 0.066 0.000 2.406 98 S HA -0.355 4.111 4.470 -0.007 0.000 0.242 98 S C 1.777 176.361 174.600 -0.028 0.000 1.079 98 S CA 1.767 59.967 58.200 -0.001 0.000 1.133 98 S CB -0.699 62.505 63.200 0.007 0.000 1.005 98 S HN 0.835 nan 8.310 nan 0.000 0.443 99 E N 2.023 122.210 120.200 -0.021 0.000 2.358 99 E HA -0.009 4.337 4.350 -0.007 0.000 0.195 99 E C 1.990 178.541 176.600 -0.083 0.000 1.010 99 E CA 0.795 57.163 56.400 -0.053 0.000 0.856 99 E CB -0.790 28.875 29.700 -0.057 0.000 0.795 99 E HN 0.474 nan 8.360 nan 0.000 0.504 100 V N 2.182 122.041 119.914 -0.092 0.000 2.231 100 V HA -0.235 3.881 4.120 -0.007 0.000 0.248 100 V C -0.385 175.601 176.094 -0.179 0.000 1.054 100 V CA 2.671 64.874 62.300 -0.160 0.000 1.015 100 V CB -1.557 30.138 31.823 -0.213 0.000 0.638 100 V HN 0.278 nan 8.190 nan 0.000 0.444 101 P HA -0.129 nan 4.420 nan 0.000 0.214 101 P C 1.192 178.414 177.300 -0.129 0.000 1.163 101 P CA 1.644 64.658 63.100 -0.144 0.000 0.889 101 P CB -0.083 31.548 31.700 -0.116 0.000 0.790 102 D N -1.317 119.021 120.400 -0.104 0.000 2.178 102 D HA -0.078 4.559 4.640 -0.007 0.000 0.202 102 D C 2.039 178.283 176.300 -0.095 0.000 0.974 102 D CA 1.120 55.067 54.000 -0.089 0.000 0.841 102 D CB -0.629 40.130 40.800 -0.069 0.000 0.953 102 D HN 0.084 nan 8.370 nan 0.000 0.478 103 S N 0.247 115.885 115.700 -0.102 0.000 2.368 103 S HA -0.032 4.434 4.470 -0.007 0.000 0.224 103 S C 2.181 176.710 174.600 -0.118 0.000 1.029 103 S CA 0.374 58.518 58.200 -0.094 0.000 0.988 103 S CB -0.118 63.029 63.200 -0.089 0.000 0.838 103 S HN 0.250 nan 8.310 nan 0.000 0.462 104 L N 1.081 122.201 121.223 -0.171 0.000 2.079 104 L HA -0.141 4.195 4.340 -0.007 0.000 0.210 104 L C 2.710 179.465 176.870 -0.192 0.000 1.081 104 L CA 1.287 55.995 54.840 -0.221 0.000 0.752 104 L CB -0.462 41.395 42.059 -0.336 0.000 0.896 104 L HN 0.261 nan 8.230 nan 0.000 0.433 105 R N -0.485 119.918 120.500 -0.161 0.000 2.081 105 R HA -0.136 4.200 4.340 -0.007 0.000 0.235 105 R C 2.224 178.458 176.300 -0.110 0.000 1.131 105 R CA 0.982 57.002 56.100 -0.133 0.000 0.960 105 R CB -0.234 30.001 30.300 -0.108 0.000 0.856 105 R HN 0.299 nan 8.270 nan 0.000 0.436 106 E N 0.601 120.743 120.200 -0.097 0.000 2.106 106 E HA -0.122 4.224 4.350 -0.007 0.000 0.192 106 E C 2.036 178.575 176.600 -0.102 0.000 0.984 106 E CA 0.817 57.168 56.400 -0.081 0.000 0.806 106 E CB -0.017 29.647 29.700 -0.060 0.000 0.750 106 E HN 0.127 nan 8.360 nan 0.000 0.458 107 L N 1.081 122.230 121.223 -0.122 0.000 2.056 107 L HA -0.160 4.176 4.340 -0.007 0.000 0.207 107 L C 2.347 179.109 176.870 -0.180 0.000 1.078 107 L CA 1.496 56.224 54.840 -0.186 0.000 0.749 107 L CB -1.205 40.762 42.059 -0.153 0.000 0.901 107 L HN 0.059 nan 8.230 nan 0.000 0.433 108 K N 0.479 120.793 120.400 -0.143 0.000 2.026 108 K HA -0.176 4.140 4.320 -0.007 0.000 0.208 108 K C 2.290 178.826 176.600 -0.107 0.000 1.048 108 K CA 2.013 58.223 56.287 -0.127 0.000 0.929 108 K CB -0.291 32.125 32.500 -0.140 0.000 0.713 108 K HN 0.173 nan 8.250 nan 0.000 0.439 109 R N 1.140 121.581 120.500 -0.098 0.000 2.159 109 R HA -0.014 4.322 4.340 -0.007 0.000 0.237 109 R C 2.228 178.485 176.300 -0.071 0.000 1.131 109 R CA 1.919 57.974 56.100 -0.075 0.000 0.982 109 R CB -1.189 29.071 30.300 -0.066 0.000 0.868 109 R HN 0.360 nan 8.270 nan 0.000 0.453 110 R N -0.657 119.788 120.500 -0.092 0.000 2.328 110 R HA 0.103 4.440 4.340 -0.007 0.000 0.200 110 R C 0.794 177.042 176.300 -0.086 0.000 0.983 110 R CA 0.531 56.579 56.100 -0.086 0.000 1.062 110 R CB -0.013 30.214 30.300 -0.121 0.000 0.956 110 R HN 0.656 nan 8.270 nan 0.000 0.479 111 G N 1.292 110.042 108.800 -0.083 0.000 2.256 111 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.272 111 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.272 111 G C -0.199 174.654 174.900 -0.079 0.000 1.076 111 G CA -0.175 44.886 45.100 -0.065 0.000 0.882 111 G HN 0.186 nan 8.290 nan 0.000 0.497 112 L N -0.743 120.407 121.223 -0.121 0.000 2.322 112 L HA 0.589 4.925 4.340 -0.007 0.000 0.279 112 L C 0.516 177.339 176.870 -0.079 0.000 1.036 112 L CA -1.255 53.502 54.840 -0.138 0.000 0.807 112 L CB 1.502 43.392 42.059 -0.282 0.000 1.226 112 L HN -0.052 nan 8.230 nan 0.000 0.433 113 K N 3.195 123.573 120.400 -0.037 0.000 2.339 113 K HA 0.490 4.806 4.320 -0.007 0.000 0.286 113 K C -1.007 175.613 176.600 0.033 0.000 1.050 113 K CA 0.200 56.498 56.287 0.017 0.000 0.956 113 K CB 0.406 32.944 32.500 0.063 0.000 0.990 113 K HN 0.367 nan 8.250 nan 0.000 0.475 114 L N 2.655 123.932 121.223 0.090 0.000 2.341 114 L HA 0.772 5.108 4.340 -0.007 0.000 0.278 114 L C -0.281 176.799 176.870 0.352 0.000 1.005 114 L CA -1.020 53.949 54.840 0.216 0.000 0.818 114 L CB 1.887 44.096 42.059 0.250 0.000 1.259 114 L HN 0.644 nan 8.230 nan 0.000 0.418 115 A N 4.002 127.022 122.820 0.334 0.000 2.556 115 A HA 0.853 5.169 4.320 -0.007 0.000 0.294 115 A C -1.138 176.555 177.584 0.183 0.000 1.091 115 A CA -0.507 51.699 52.037 0.281 0.000 0.704 115 A CB 1.741 20.874 19.000 0.222 0.000 1.300 115 A HN 0.636 nan 8.150 nan 0.000 0.406 116 I N 1.214 121.796 120.570 0.019 0.000 2.406 116 I HA 0.345 4.512 4.170 -0.007 0.000 0.290 116 I C -1.238 174.874 176.117 -0.009 0.000 0.999 116 I CA -0.680 60.579 61.300 -0.069 0.000 1.124 116 I CB 1.820 39.623 38.000 -0.329 0.000 1.289 116 I HN 0.497 nan 8.210 nan 0.000 0.441 117 L N 7.176 128.422 121.223 0.038 0.000 2.337 117 L HA 0.504 4.840 4.340 -0.007 0.000 0.269 117 L C -0.453 176.476 176.870 0.098 0.000 1.018 117 L CA 0.354 55.255 54.840 0.100 0.000 0.876 117 L CB 1.061 43.261 42.059 0.235 0.000 1.236 117 L HN 0.529 nan 8.230 nan 0.000 0.436 118 S N 2.831 118.556 115.700 0.043 0.000 2.634 118 S HA 0.500 4.966 4.470 -0.007 0.000 0.296 118 S C 0.660 175.287 174.600 0.045 0.000 1.104 118 S CA -0.662 57.559 58.200 0.035 0.000 0.920 118 S CB 1.351 64.511 63.200 -0.067 0.000 1.111 118 S HN 0.657 nan 8.310 nan 0.000 0.493 119 N N 1.335 120.043 118.700 0.014 0.000 2.409 119 N HA 0.126 4.862 4.740 -0.007 0.000 0.179 119 N C 0.932 176.358 175.510 -0.141 0.000 1.032 119 N CA 0.574 53.624 53.050 0.001 0.000 0.898 119 N CB -0.575 37.810 38.487 -0.168 0.000 0.971 119 N HN 0.696 nan 8.380 nan 0.000 0.441 120 G N 0.397 109.084 108.800 -0.188 0.000 2.614 120 G HA2 0.184 4.140 3.960 -0.007 0.000 0.239 120 G HA3 0.184 4.140 3.960 -0.007 0.000 0.239 120 G C 0.252 175.260 174.900 0.180 0.000 1.240 120 G CA -0.233 44.918 45.100 0.085 0.000 0.842 120 G HN 0.257 nan 8.290 nan 0.000 0.584 121 S N 1.673 117.529 115.700 0.260 0.000 2.600 121 S HA 0.244 4.710 4.470 -0.007 0.000 0.265 121 S C -1.569 173.101 174.600 0.115 0.000 1.325 121 S CA -0.880 57.430 58.200 0.183 0.000 1.002 121 S CB 1.670 64.978 63.200 0.181 0.000 0.921 121 S HN 0.282 nan 8.310 nan 0.000 0.554 122 P HA -0.132 nan 4.420 nan 0.000 0.217 122 P C 1.241 178.569 177.300 0.047 0.000 1.148 122 P CA 1.305 64.437 63.100 0.052 0.000 0.828 122 P CB 0.012 31.740 31.700 0.048 0.000 0.783 123 Q N -0.977 118.860 119.800 0.062 0.000 2.016 123 Q HA -0.087 4.249 4.340 -0.007 0.000 0.200 123 Q C 2.330 178.364 176.000 0.057 0.000 0.978 123 Q CA 1.765 57.601 55.803 0.055 0.000 0.833 123 Q CB -1.231 27.543 28.738 0.060 0.000 0.895 123 Q HN 0.154 nan 8.270 nan 0.000 0.427 124 S N 0.723 116.482 115.700 0.097 0.000 2.359 124 S HA -0.187 4.279 4.470 -0.007 0.000 0.222 124 S C 1.966 176.590 174.600 0.041 0.000 1.038 124 S CA 1.477 59.755 58.200 0.129 0.000 1.051 124 S CB -0.549 62.816 63.200 0.276 0.000 0.944 124 S HN 0.291 nan 8.310 nan 0.000 0.433 125 I N 1.617 122.188 120.570 0.002 0.000 2.118 125 I HA -0.283 3.883 4.170 -0.007 0.000 0.241 125 I C 2.482 178.521 176.117 -0.131 0.000 1.070 125 I CA 1.892 63.116 61.300 -0.126 0.000 1.327 125 I CB -0.674 37.260 38.000 -0.109 0.000 1.034 125 I HN 0.304 nan 8.210 nan 0.000 0.405 126 D N 0.894 121.261 120.400 -0.054 0.000 2.087 126 D HA -0.211 4.425 4.640 -0.007 0.000 0.192 126 D C 2.161 178.445 176.300 -0.027 0.000 0.993 126 D CA 1.916 55.899 54.000 -0.028 0.000 0.828 126 D CB -0.025 40.778 40.800 0.006 0.000 0.968 126 D HN 0.314 nan 8.370 nan 0.000 0.448 127 A N 0.004 122.815 122.820 -0.016 0.000 1.869 127 A HA -0.217 4.099 4.320 -0.007 0.000 0.218 127 A C 2.605 180.171 177.584 -0.030 0.000 1.203 127 A CA 2.464 54.497 52.037 -0.008 0.000 0.638 127 A CB -1.226 17.771 19.000 -0.004 0.000 0.831 127 A HN 0.237 nan 8.150 nan 0.000 0.450 128 V N 0.310 120.151 119.914 -0.122 0.000 2.252 128 V HA -0.313 3.803 4.120 -0.007 0.000 0.249 128 V C 2.745 178.651 176.094 -0.313 0.000 1.056 128 V CA 2.368 64.500 62.300 -0.280 0.000 1.022 128 V CB -1.398 30.098 31.823 -0.545 0.000 0.641 128 V HN 0.649 nan 8.190 nan 0.000 0.445 129 V N -2.138 117.606 119.914 -0.283 0.000 2.427 129 V HA -0.149 3.967 4.120 -0.007 0.000 0.248 129 V C 2.243 178.407 176.094 0.116 0.000 1.051 129 V CA 2.175 64.460 62.300 -0.025 0.000 1.048 129 V CB -0.913 30.932 31.823 0.036 0.000 0.666 129 V HN 0.466 nan 8.190 nan 0.000 0.456 130 S N -0.020 115.725 115.700 0.075 0.000 2.368 130 S HA -0.176 4.290 4.470 -0.007 0.000 0.224 130 S C 1.926 176.598 174.600 0.120 0.000 1.029 130 S CA 1.841 60.098 58.200 0.094 0.000 0.988 130 S CB -0.611 62.633 63.200 0.073 0.000 0.838 130 S HN 0.874 nan 8.310 nan 0.000 0.462 131 H N 1.980 121.067 119.070 0.029 0.000 2.319 131 H HA 0.039 4.591 4.556 -0.007 0.000 0.299 131 H C 1.938 177.310 175.328 0.072 0.000 1.092 131 H CA 1.656 57.727 56.048 0.039 0.000 1.302 131 H CB -0.503 29.272 29.762 0.023 0.000 1.373 131 H HN 0.325 nan 8.280 nan 0.000 0.497 132 A N -0.526 122.369 122.820 0.124 0.000 2.209 132 A HA 0.206 4.522 4.320 -0.007 0.000 0.212 132 A C 1.904 179.525 177.584 0.062 0.000 1.158 132 A CA 0.975 53.081 52.037 0.115 0.000 0.742 132 A CB -0.950 18.301 19.000 0.418 0.000 0.790 132 A HN 0.836 nan 8.150 nan 0.000 0.472 133 G N -1.163 107.676 108.800 0.064 0.000 2.198 133 G HA2 -0.233 3.724 3.960 -0.007 0.000 0.257 133 G HA3 -0.233 3.724 3.960 -0.007 0.000 0.257 133 G C 0.408 175.343 174.900 0.057 0.000 1.042 133 G CA 0.516 45.641 45.100 0.041 0.000 0.791 133 G HN 0.573 nan 8.290 nan 0.000 0.502 134 L N -1.191 120.111 121.223 0.132 0.000 2.693 134 L HA 0.287 4.623 4.340 -0.007 0.000 0.235 134 L C 2.468 179.448 176.870 0.184 0.000 1.127 134 L CA 0.049 54.967 54.840 0.129 0.000 0.914 134 L CB 0.083 42.288 42.059 0.244 0.000 1.193 134 L HN 0.200 nan 8.230 nan 0.000 0.502 135 R N 1.435 122.048 120.500 0.188 0.000 2.119 135 R HA -0.223 4.113 4.340 -0.007 0.000 0.246 135 R C 1.396 177.784 176.300 0.148 0.000 1.146 135 R CA 2.055 58.279 56.100 0.207 0.000 0.962 135 R CB -0.393 29.978 30.300 0.119 0.000 0.863 135 R HN 0.215 nan 8.270 nan 0.000 0.442 136 D N -1.228 119.199 120.400 0.045 0.000 2.264 136 D HA -0.027 4.609 4.640 -0.007 0.000 0.208 136 D C 1.360 177.612 176.300 -0.080 0.000 0.966 136 D CA 1.503 55.498 54.000 -0.008 0.000 0.864 136 D CB -0.366 40.419 40.800 -0.025 0.000 0.933 136 D HN 0.528 nan 8.370 nan 0.000 0.499 137 G N -1.178 107.503 108.800 -0.199 0.000 2.920 137 G HA2 0.051 4.007 3.960 -0.007 0.000 0.208 137 G HA3 0.051 4.007 3.960 -0.007 0.000 0.208 137 G C -0.134 174.428 174.900 -0.563 0.000 1.159 137 G CA -0.158 44.697 45.100 -0.408 0.000 0.784 137 G HN 0.051 nan 8.290 nan 0.000 0.535 138 F N 0.128 120.078 119.950 0.000 0.000 2.507 138 F HA 0.392 4.912 4.527 -0.011 0.000 0.325 138 F C 0.616 176.391 175.800 -0.041 0.000 1.116 138 F CA -1.540 56.467 58.000 0.012 0.000 0.930 138 F CB 1.937 40.962 39.000 0.042 0.000 1.146 138 F HN -0.093 nan 8.300 nan 0.000 0.447 139 D N 0.301 120.765 120.400 0.108 0.000 2.162 139 D HA -0.052 4.584 4.640 -0.007 0.000 0.203 139 D C 0.249 176.325 176.300 -0.373 0.000 0.967 139 D CA 1.400 55.300 54.000 -0.167 0.000 0.840 139 D CB 0.233 40.905 40.800 -0.214 0.000 0.972 139 D HN 0.401 nan 8.370 nan 0.000 0.482 140 H N -0.583 118.576 119.070 0.148 0.000 2.806 140 H HA 0.409 4.971 4.556 0.010 0.000 0.367 140 H C -0.465 174.894 175.328 0.053 0.000 1.136 140 H CA -0.482 55.621 56.048 0.091 0.000 1.178 140 H CB 2.084 31.890 29.762 0.074 0.000 1.718 140 H HN -0.140 nan 8.280 nan 0.000 0.540 141 L N 4.405 125.709 121.223 0.136 0.000 2.384 141 L HA 0.334 4.670 4.340 -0.007 0.000 0.261 141 L C -0.422 176.466 176.870 0.030 0.000 1.024 141 L CA -0.306 54.540 54.840 0.009 0.000 0.899 141 L CB 0.733 42.776 42.059 -0.027 0.000 1.243 141 L HN 0.237 nan 8.230 nan 0.000 0.449 142 L N 1.730 122.969 121.223 0.028 0.000 2.312 142 L HA 0.480 4.816 4.340 -0.007 0.000 0.281 142 L C 0.493 177.370 176.870 0.011 0.000 1.070 142 L CA -0.049 54.806 54.840 0.026 0.000 0.805 142 L CB 1.684 43.762 42.059 0.033 0.000 1.174 142 L HN 0.482 nan 8.230 nan 0.000 0.434 143 S N 1.086 116.794 115.700 0.013 0.000 2.568 143 S HA 0.369 4.835 4.470 -0.007 0.000 0.302 143 S C 0.746 175.347 174.600 0.001 0.000 1.082 143 S CA -0.696 57.515 58.200 0.019 0.000 1.009 143 S CB 1.981 65.203 63.200 0.036 0.000 1.069 143 S HN 0.467 nan 8.310 nan 0.000 0.500 144 V N 1.366 121.280 119.914 0.000 0.000 2.970 144 V HA 0.075 4.191 4.120 -0.007 0.000 0.260 144 V C 1.727 177.742 176.094 -0.133 0.000 1.100 144 V CA 1.984 64.245 62.300 -0.067 0.000 1.122 144 V CB -1.312 30.470 31.823 -0.068 0.000 0.721 144 V HN 0.942 nan 8.190 nan 0.000 0.483 145 D N 1.950 122.323 120.400 -0.046 0.000 2.192 145 D HA -0.170 4.466 4.640 -0.007 0.000 0.189 145 D C -0.058 176.141 176.300 -0.168 0.000 1.007 145 D CA 2.779 56.755 54.000 -0.039 0.000 0.859 145 D CB -1.163 39.685 40.800 0.080 0.000 0.936 145 D HN 0.406 nan 8.370 nan 0.000 0.447 146 P HA -0.102 nan 4.420 nan 0.000 0.218 146 P C 1.266 178.465 177.300 -0.168 0.000 1.148 146 P CA 0.828 63.862 63.100 -0.110 0.000 0.822 146 P CB 0.137 31.799 31.700 -0.063 0.000 0.784 147 V N -1.156 118.632 119.914 -0.209 0.000 3.306 147 V HA -0.075 4.041 4.120 -0.007 0.000 0.264 147 V C 0.868 176.747 176.094 -0.359 0.000 1.149 147 V CA 0.679 62.845 62.300 -0.223 0.000 1.143 147 V CB -1.124 30.594 31.823 -0.176 0.000 0.767 147 V HN 0.205 nan 8.190 nan 0.000 0.476 148 Q N -0.558 118.863 119.800 -0.631 0.000 2.481 148 Q HA -0.201 4.136 4.340 -0.007 0.000 0.272 148 Q C -0.367 175.077 176.000 -0.927 0.000 1.157 148 Q CA 1.078 56.177 55.803 -1.175 0.000 0.935 148 Q CB -1.705 26.646 28.738 -0.644 0.000 1.338 148 Q HN 0.537 nan 8.270 nan 0.000 0.494 149 V N -0.829 118.715 119.914 -0.617 0.000 3.120 149 V HA 0.607 4.723 4.120 -0.007 0.000 0.303 149 V C -1.341 174.648 176.094 -0.175 0.000 1.238 149 V CA -0.881 61.291 62.300 -0.213 0.000 1.008 149 V CB 2.081 33.846 31.823 -0.097 0.000 1.064 149 V HN 0.201 nan 8.190 nan 0.000 0.434 150 Y N 2.472 122.871 120.300 0.166 0.000 2.545 150 Y HA 0.561 5.107 4.550 -0.007 0.000 0.324 150 Y C 0.766 176.741 175.900 0.125 0.000 1.220 150 Y CA -0.594 57.607 58.100 0.169 0.000 1.290 150 Y CB 0.941 39.540 38.460 0.231 0.000 1.355 150 Y HN 0.471 nan 8.280 nan 0.000 0.516 151 K N 2.469 123.096 120.400 0.377 0.000 2.319 151 K HA 0.102 4.418 4.320 -0.007 0.000 0.265 151 K C -2.087 174.776 176.600 0.439 0.000 1.000 151 K CA -1.344 55.120 56.287 0.294 0.000 0.943 151 K CB 0.101 32.879 32.500 0.464 0.000 0.950 151 K HN 0.366 nan 8.250 nan 0.000 0.485 152 P HA 0.003 nan 4.420 nan 0.000 0.243 152 P C -0.863 176.526 177.300 0.147 0.000 1.672 152 P CA -0.003 63.290 63.100 0.322 0.000 1.000 152 P CB 0.041 32.011 31.700 0.450 0.000 1.562 153 D N 1.176 121.594 120.400 0.030 0.000 2.450 153 D HA -0.021 4.615 4.640 -0.007 0.000 0.247 153 D C 0.927 177.182 176.300 -0.075 0.000 1.162 153 D CA 0.070 54.075 54.000 0.008 0.000 0.879 153 D CB 0.712 41.514 40.800 0.004 0.000 1.163 153 D HN -0.121 nan 8.370 nan 0.000 0.472 154 N N 3.285 122.036 118.700 0.085 0.000 2.258 154 N HA -0.159 4.577 4.740 -0.007 0.000 0.187 154 N C 1.517 177.048 175.510 0.036 0.000 1.012 154 N CA 0.745 53.907 53.050 0.187 0.000 0.870 154 N CB -0.044 38.620 38.487 0.295 0.000 0.977 154 N HN 0.490 nan 8.380 nan 0.000 0.434 155 R N -0.081 120.409 120.500 -0.016 0.000 2.152 155 R HA -0.008 4.328 4.340 -0.007 0.000 0.232 155 R C 1.811 178.040 176.300 -0.117 0.000 1.117 155 R CA 0.569 56.645 56.100 -0.039 0.000 0.981 155 R CB -0.055 30.218 30.300 -0.044 0.000 0.870 155 R HN 0.079 nan 8.270 nan 0.000 0.451 156 V N -0.245 119.530 119.914 -0.231 0.000 2.323 156 V HA -0.223 3.893 4.120 -0.007 0.000 0.244 156 V C 1.691 177.598 176.094 -0.311 0.000 1.041 156 V CA 1.559 63.683 62.300 -0.293 0.000 1.025 156 V CB -0.515 31.066 31.823 -0.404 0.000 0.656 156 V HN 0.207 nan 8.190 nan 0.000 0.451 157 Y N 0.587 120.717 120.300 -0.284 0.000 2.200 157 Y HA -0.159 4.386 4.550 -0.008 0.000 0.290 157 Y C 2.567 178.074 175.900 -0.656 0.000 1.137 157 Y CA 1.172 58.929 58.100 -0.572 0.000 1.163 157 Y CB -0.684 37.042 38.460 -1.223 0.000 0.988 157 Y HN 0.288 nan 8.280 nan 0.000 0.518 158 E N -0.089 119.872 120.200 -0.398 0.000 2.130 158 E HA -0.244 4.102 4.350 -0.007 0.000 0.196 158 E C 2.072 178.717 176.600 0.075 0.000 0.998 158 E CA 1.018 57.454 56.400 0.060 0.000 0.806 158 E CB -0.324 29.482 29.700 0.178 0.000 0.738 158 E HN 0.290 nan 8.360 nan 0.000 0.459 159 L N 0.443 121.670 121.223 0.007 0.000 2.079 159 L HA -0.176 4.160 4.340 -0.007 0.000 0.210 159 L C 2.139 179.039 176.870 0.050 0.000 1.081 159 L CA 2.037 56.886 54.840 0.015 0.000 0.752 159 L CB -0.541 41.505 42.059 -0.022 0.000 0.896 159 L HN 0.082 nan 8.230 nan 0.000 0.433 160 A N -1.246 121.642 122.820 0.112 0.000 1.929 160 A HA -0.223 4.093 4.320 -0.007 0.000 0.216 160 A C 2.317 180.022 177.584 0.202 0.000 1.176 160 A CA 1.502 53.636 52.037 0.162 0.000 0.628 160 A CB -0.597 18.560 19.000 0.262 0.000 0.816 160 A HN 0.564 nan 8.150 nan 0.000 0.444 161 E N -0.269 120.114 120.200 0.305 0.000 2.106 161 E HA -0.242 4.105 4.350 -0.007 0.000 0.192 161 E C 2.093 178.789 176.600 0.161 0.000 0.984 161 E CA 1.335 57.919 56.400 0.307 0.000 0.806 161 E CB -0.110 29.819 29.700 0.381 0.000 0.750 161 E HN 0.780 nan 8.360 nan 0.000 0.458 162 Q N -0.021 119.844 119.800 0.108 0.000 2.020 162 Q HA -0.062 4.274 4.340 -0.007 0.000 0.198 162 Q C 2.257 178.252 176.000 -0.008 0.000 0.974 162 Q CA 1.287 57.120 55.803 0.051 0.000 0.829 162 Q CB -0.143 28.618 28.738 0.039 0.000 0.894 162 Q HN 0.305 nan 8.270 nan 0.000 0.433 163 A N 0.881 123.659 122.820 -0.070 0.000 1.933 163 A HA -0.146 4.170 4.320 -0.007 0.000 0.218 163 A C 2.001 179.362 177.584 -0.371 0.000 1.175 163 A CA 1.159 53.044 52.037 -0.255 0.000 0.628 163 A CB -0.597 18.200 19.000 -0.339 0.000 0.814 163 A HN 0.298 nan 8.150 nan 0.000 0.444 164 L N -1.307 119.820 121.223 -0.160 0.000 2.395 164 L HA 0.108 4.444 4.340 -0.007 0.000 0.218 164 L C 1.706 178.617 176.870 0.069 0.000 1.130 164 L CA 0.543 55.381 54.840 -0.003 0.000 0.826 164 L CB -0.347 41.763 42.059 0.085 0.000 0.941 164 L HN 0.599 nan 8.230 nan 0.000 0.451 165 G N 0.885 109.716 108.800 0.051 0.000 2.221 165 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.265 165 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.265 165 G C -0.085 174.864 174.900 0.081 0.000 1.041 165 G CA 0.303 45.442 45.100 0.066 0.000 0.807 165 G HN 0.274 nan 8.290 nan 0.000 0.502 166 L N -1.249 120.035 121.223 0.102 0.000 2.309 166 L HA 0.662 4.998 4.340 -0.007 0.000 0.261 166 L C -0.058 176.891 176.870 0.133 0.000 1.021 166 L CA -1.328 53.579 54.840 0.112 0.000 0.823 166 L CB 1.604 43.737 42.059 0.125 0.000 1.366 166 L HN 0.094 nan 8.230 nan 0.000 0.423 167 D N -0.299 120.173 120.400 0.120 0.000 2.264 167 D HA 0.168 4.804 4.640 -0.007 0.000 0.249 167 D C 1.197 177.605 176.300 0.180 0.000 1.070 167 D CA -0.384 53.684 54.000 0.113 0.000 0.912 167 D CB 1.179 42.019 40.800 0.067 0.000 1.193 167 D HN 0.498 nan 8.370 nan 0.000 0.427 168 R N 1.249 121.856 120.500 0.179 0.000 2.154 168 R HA -0.200 4.136 4.340 -0.007 0.000 0.248 168 R C 1.411 177.901 176.300 0.317 0.000 1.155 168 R CA 1.827 58.105 56.100 0.297 0.000 0.979 168 R CB -0.955 29.296 30.300 -0.081 0.000 0.869 168 R HN 0.399 nan 8.270 nan 0.000 0.452 169 S N 0.287 116.085 115.700 0.163 0.000 2.507 169 S HA 0.110 4.576 4.470 -0.007 0.000 0.235 169 S C 1.713 176.417 174.600 0.173 0.000 0.988 169 S CA 0.525 58.815 58.200 0.149 0.000 0.944 169 S CB 0.322 63.569 63.200 0.078 0.000 0.762 169 S HN 0.518 nan 8.310 nan 0.000 0.526 170 A N 0.503 123.432 122.820 0.182 0.000 2.503 170 A HA 0.599 4.915 4.320 -0.007 0.000 0.263 170 A C 0.337 178.023 177.584 0.171 0.000 1.258 170 A CA -0.467 51.666 52.037 0.160 0.000 0.936 170 A CB 0.045 19.119 19.000 0.124 0.000 1.070 170 A HN 0.518 nan 8.150 nan 0.000 0.522 171 I N 0.849 121.554 120.570 0.226 0.000 2.406 171 I HA 0.330 4.496 4.170 -0.007 0.000 0.290 171 I C -0.910 175.278 176.117 0.117 0.000 0.999 171 I CA -0.940 60.451 61.300 0.152 0.000 1.124 171 I CB 1.939 40.054 38.000 0.191 0.000 1.289 171 I HN 0.117 nan 8.210 nan 0.000 0.441 172 L N 7.029 128.270 121.223 0.031 0.000 2.292 172 L HA 0.460 4.796 4.340 -0.007 0.000 0.284 172 L C -1.174 175.632 176.870 -0.107 0.000 1.065 172 L CA 0.119 54.993 54.840 0.056 0.000 0.806 172 L CB 0.964 43.064 42.059 0.069 0.000 1.175 172 L HN 0.377 nan 8.230 nan 0.000 0.431 173 F N 5.491 125.341 119.950 -0.167 0.000 2.388 173 F HA 0.563 5.086 4.527 -0.007 0.000 0.358 173 F C -0.638 175.124 175.800 -0.064 0.000 1.122 173 F CA -0.508 57.341 58.000 -0.252 0.000 1.056 173 F CB 1.235 40.078 39.000 -0.263 0.000 1.155 173 F HN 0.195 nan 8.300 nan 0.000 0.461 174 V N 6.026 125.589 119.914 -0.586 0.000 2.347 174 V HA 0.814 4.930 4.120 -0.007 0.000 0.280 174 V C -0.273 175.661 176.094 -0.268 0.000 1.021 174 V CA -0.487 61.676 62.300 -0.228 0.000 0.847 174 V CB 0.823 32.612 31.823 -0.056 0.000 0.990 174 V HN 0.930 nan 8.190 nan 0.000 0.444 175 A N 3.462 126.294 122.820 0.020 0.000 2.486 175 A HA 0.691 5.007 4.320 -0.007 0.000 0.300 175 A C 0.494 178.246 177.584 0.279 0.000 1.048 175 A CA -0.321 51.779 52.037 0.104 0.000 0.696 175 A CB 2.045 21.180 19.000 0.225 0.000 1.278 175 A HN 0.578 nan 8.150 nan 0.000 0.405 176 S N 0.854 116.669 115.700 0.192 0.000 2.439 176 S HA 0.034 4.500 4.470 -0.007 0.000 0.224 176 S C 0.759 175.593 174.600 0.390 0.000 1.029 176 S CA 0.221 58.548 58.200 0.212 0.000 0.946 176 S CB -0.098 63.151 63.200 0.082 0.000 0.797 176 S HN 0.744 nan 8.310 nan 0.000 0.504 177 N N 1.888 120.673 118.700 0.140 0.000 2.442 177 N HA 0.246 4.982 4.740 -0.007 0.000 0.265 177 N C 0.691 176.070 175.510 -0.219 0.000 1.138 177 N CA 0.112 53.103 53.050 -0.099 0.000 0.956 177 N CB 1.408 39.480 38.487 -0.692 0.000 1.067 177 N HN 0.220 nan 8.380 nan 0.000 0.474 178 A N 3.702 126.386 122.820 -0.228 0.000 2.067 178 A HA -0.108 4.208 4.320 -0.007 0.000 0.219 178 A C 1.817 179.008 177.584 -0.656 0.000 1.158 178 A CA 0.581 52.106 52.037 -0.853 0.000 0.661 178 A CB -0.491 17.765 19.000 -1.240 0.000 0.801 178 A HN 0.911 nan 8.150 nan 0.000 0.452 179 W N -0.735 120.425 121.300 -0.233 0.000 2.476 179 W HA -0.015 4.641 4.660 -0.006 0.000 0.281 179 W C 0.993 177.521 176.519 0.016 0.000 1.230 179 W CA 0.889 58.150 57.345 -0.141 0.000 1.287 179 W CB -0.658 28.767 29.460 -0.059 0.000 1.108 179 W HN 0.344 nan 8.180 nan 0.000 0.567 180 D N 1.721 121.827 120.400 -0.490 0.000 2.123 180 D HA -0.078 4.558 4.640 -0.007 0.000 0.200 180 D C 2.447 178.764 176.300 0.027 0.000 0.976 180 D CA 2.301 56.143 54.000 -0.264 0.000 0.831 180 D CB -0.343 40.137 40.800 -0.533 0.000 0.974 180 D HN 0.063 nan 8.370 nan 0.000 0.469 181 A N -0.409 122.418 122.820 0.012 0.000 1.972 181 A HA -0.132 4.184 4.320 -0.007 0.000 0.219 181 A C 2.346 179.969 177.584 0.066 0.000 1.169 181 A CA 2.085 54.205 52.037 0.139 0.000 0.635 181 A CB -0.900 18.225 19.000 0.208 0.000 0.810 181 A HN 0.291 nan 8.150 nan 0.000 0.446 182 T N -0.305 114.259 114.554 0.018 0.000 2.746 182 T HA -0.043 4.303 4.350 -0.007 0.000 0.267 182 T C 1.966 176.643 174.700 -0.039 0.000 1.039 182 T CA 1.518 63.603 62.100 -0.024 0.000 1.142 182 T CB -0.581 68.264 68.868 -0.037 0.000 0.866 182 T HN 0.587 nan 8.240 nan 0.000 0.444 183 G N 1.123 109.975 108.800 0.085 0.000 2.433 183 G HA2 -0.055 3.901 3.960 -0.007 0.000 0.216 183 G HA3 -0.055 3.901 3.960 -0.007 0.000 0.216 183 G C 1.860 176.578 174.900 -0.303 0.000 1.186 183 G CA 0.886 46.076 45.100 0.151 0.000 0.779 183 G HN 0.566 nan 8.290 nan 0.000 0.543 184 A N 0.139 122.472 122.820 -0.811 0.000 1.978 184 A HA -0.027 4.289 4.320 -0.007 0.000 0.220 184 A C 2.420 179.854 177.584 -0.251 0.000 1.170 184 A CA 1.707 53.164 52.037 -0.966 0.000 0.636 184 A CB -0.365 17.868 19.000 -1.280 0.000 0.810 184 A HN 0.229 nan 8.150 nan 0.000 0.448 185 R N -1.600 118.804 120.500 -0.160 0.000 2.092 185 R HA -0.087 4.249 4.340 -0.007 0.000 0.231 185 R C 1.731 177.976 176.300 -0.092 0.000 1.119 185 R CA 1.295 57.330 56.100 -0.108 0.000 0.970 185 R CB -0.634 29.558 30.300 -0.181 0.000 0.864 185 R HN 0.641 nan 8.270 nan 0.000 0.440 186 Y N -0.585 119.687 120.300 -0.047 0.000 2.314 186 Y HA -0.156 4.389 4.550 -0.007 0.000 0.293 186 Y C 1.954 177.831 175.900 -0.040 0.000 1.129 186 Y CA 0.606 58.688 58.100 -0.029 0.000 1.201 186 Y CB -0.648 37.817 38.460 0.009 0.000 0.999 186 Y HN 0.005 nan 8.280 nan 0.000 0.541 187 F N -0.404 119.494 119.950 -0.086 0.000 2.186 187 F HA 0.108 4.631 4.527 -0.007 0.000 0.299 187 F C 2.008 177.644 175.800 -0.273 0.000 1.090 187 F CA 1.845 59.712 58.000 -0.220 0.000 1.307 187 F CB -0.040 38.694 39.000 -0.443 0.000 1.019 187 F HN 0.077 nan 8.300 nan 0.000 0.489 188 G N -1.584 107.102 108.800 -0.189 0.000 2.425 188 G HA2 -0.154 3.802 3.960 -0.007 0.000 0.177 188 G HA3 -0.154 3.802 3.960 -0.007 0.000 0.177 188 G C -0.007 174.877 174.900 -0.028 0.000 0.999 188 G CA -0.353 44.622 45.100 -0.209 0.000 0.723 188 G HN 0.094 nan 8.290 nan 0.000 0.491 189 F N 3.266 123.277 119.950 0.102 0.000 2.495 189 F HA 0.404 4.927 4.527 -0.006 0.000 0.365 189 F C -1.360 174.498 175.800 0.097 0.000 1.090 189 F CA -2.415 55.662 58.000 0.127 0.000 1.235 189 F CB 0.610 39.674 39.000 0.107 0.000 1.119 189 F HN -0.110 nan 8.300 nan 0.000 0.562 190 P HA 0.089 nan 4.420 nan 0.000 0.276 190 P C -0.710 176.800 177.300 0.351 0.000 1.243 190 P CA -0.153 63.101 63.100 0.257 0.000 0.768 190 P CB 0.633 32.529 31.700 0.327 0.000 0.856 191 T N 3.361 118.062 114.554 0.246 0.000 2.824 191 T HA 0.291 4.637 4.350 -0.007 0.000 0.280 191 T C -0.292 174.655 174.700 0.413 0.000 0.995 191 T CA -0.358 61.937 62.100 0.326 0.000 1.009 191 T CB 1.021 70.039 68.868 0.249 0.000 0.955 191 T HN 0.449 nan 8.240 nan 0.000 0.452 192 C N 5.281 124.845 119.300 0.440 0.000 2.281 192 C HA 0.667 5.123 4.460 -0.007 0.000 0.323 192 C C -0.830 174.393 174.990 0.389 0.000 1.270 192 C CA -0.928 58.355 59.018 0.441 0.000 1.559 192 C CB -0.877 27.032 27.740 0.282 0.000 2.239 192 C HN 0.940 nan 8.230 nan 0.000 0.488 193 W N 8.215 129.621 121.300 0.177 0.000 2.335 193 W HA 0.581 5.236 4.660 -0.008 0.000 0.307 193 W C -0.685 175.894 176.519 0.101 0.000 1.117 193 W CA -1.509 55.931 57.345 0.158 0.000 1.228 193 W CB 0.658 30.246 29.460 0.213 0.000 1.240 193 W HN 0.498 nan 8.180 nan 0.000 0.468 194 I N 6.905 127.428 120.570 -0.079 0.000 2.269 194 I HA -0.008 4.158 4.170 -0.007 0.000 0.293 194 I C 0.100 175.846 176.117 -0.618 0.000 1.106 194 I CA -0.357 60.776 61.300 -0.279 0.000 1.248 194 I CB -0.177 37.718 38.000 -0.175 0.000 1.444 194 I HN 0.388 nan 8.210 nan 0.000 0.497 195 N N 6.037 124.262 118.700 -0.791 0.000 2.949 195 N HA 0.237 4.974 4.740 -0.007 0.000 0.243 195 N C 1.089 176.334 175.510 -0.442 0.000 1.113 195 N CA -0.283 52.247 53.050 -0.866 0.000 0.980 195 N CB 0.506 38.221 38.487 -1.288 0.000 1.256 195 N HN 0.342 nan 8.380 nan 0.000 0.508 196 R N -0.218 120.079 120.500 -0.338 0.000 2.073 196 R HA -0.022 4.314 4.340 -0.007 0.000 0.229 196 R C 1.128 177.334 176.300 -0.156 0.000 1.120 196 R CA 1.682 57.641 56.100 -0.235 0.000 0.967 196 R CB -0.268 29.881 30.300 -0.252 0.000 0.862 196 R HN 0.441 nan 8.270 nan 0.000 0.436 197 T N -1.718 112.759 114.554 -0.128 0.000 3.219 197 T HA 0.215 4.561 4.350 -0.007 0.000 0.249 197 T C 1.082 175.756 174.700 -0.043 0.000 1.099 197 T CA 0.196 62.260 62.100 -0.060 0.000 0.988 197 T CB 0.433 69.293 68.868 -0.012 0.000 0.999 197 T HN 0.427 nan 8.240 nan 0.000 0.550 198 G N 1.820 110.569 108.800 -0.085 0.000 2.338 198 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.296 198 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.296 198 G C -0.153 174.767 174.900 0.032 0.000 1.040 198 G CA -0.033 45.041 45.100 -0.042 0.000 1.004 198 G HN 0.699 nan 8.290 nan 0.000 0.509 199 N N -1.566 117.170 118.700 0.060 0.000 2.405 199 N HA 0.625 5.361 4.740 -0.007 0.000 0.269 199 N C 0.507 176.229 175.510 0.354 0.000 1.249 199 N CA -0.217 52.954 53.050 0.201 0.000 0.974 199 N CB 1.297 39.949 38.487 0.274 0.000 1.204 199 N HN 0.487 nan 8.380 nan 0.000 0.565 200 V N -1.237 118.900 119.914 0.371 0.000 2.769 200 V HA 0.490 4.606 4.120 -0.007 0.000 0.312 200 V C -0.269 176.042 176.094 0.360 0.000 1.058 200 V CA -0.959 61.575 62.300 0.390 0.000 0.952 200 V CB 0.974 32.929 31.823 0.219 0.000 1.019 200 V HN 0.428 nan 8.190 nan 0.000 0.445 201 F N 1.903 121.880 119.950 0.044 0.000 2.490 201 F HA 0.350 4.873 4.527 -0.007 0.000 0.336 201 F C 1.128 176.845 175.800 -0.139 0.000 1.178 201 F CA 0.103 57.903 58.000 -0.332 0.000 1.301 201 F CB 0.533 39.285 39.000 -0.414 0.000 1.175 201 F HN 0.659 nan 8.300 nan 0.000 0.593 202 E N 2.172 122.016 120.200 -0.594 0.000 2.404 202 E HA 0.002 4.348 4.350 -0.007 0.000 0.261 202 E C -0.265 176.292 176.600 -0.071 0.000 1.074 202 E CA -0.053 56.178 56.400 -0.280 0.000 0.917 202 E CB 0.410 29.897 29.700 -0.355 0.000 0.965 202 E HN 0.420 nan 8.360 nan 0.000 0.433 203 E N 1.914 122.103 120.200 -0.018 0.000 2.325 203 E HA 0.121 4.467 4.350 -0.007 0.000 0.295 203 E C 0.041 176.657 176.600 0.028 0.000 1.461 203 E CA -0.088 56.328 56.400 0.027 0.000 1.698 203 E CB -0.140 29.577 29.700 0.027 0.000 1.496 203 E HN 0.353 nan 8.360 nan 0.000 0.474 204 M N -0.573 119.051 119.600 0.039 0.000 2.869 204 M HA 0.203 4.679 4.480 -0.007 0.000 0.353 204 M C 0.955 177.341 176.300 0.143 0.000 1.224 204 M CA -0.183 55.164 55.300 0.079 0.000 0.917 204 M CB 0.902 33.547 32.600 0.074 0.000 1.322 204 M HN 0.400 nan 8.290 nan 0.000 0.516 205 G N 0.159 109.021 108.800 0.103 0.000 2.234 205 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.260 205 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.260 205 G C 0.232 175.132 174.900 -0.000 0.000 0.987 205 G CA 0.133 45.293 45.100 0.100 0.000 0.625 205 G HN 0.452 nan 8.290 nan 0.000 0.532 206 Q N 0.120 119.888 119.800 -0.054 0.000 2.204 206 Q HA 0.759 5.095 4.340 -0.007 0.000 0.254 206 Q C -0.467 175.464 176.000 -0.114 0.000 0.981 206 Q CA 0.030 55.734 55.803 -0.163 0.000 0.897 206 Q CB 1.720 30.264 28.738 -0.323 0.000 1.273 206 Q HN 0.202 nan 8.270 nan 0.000 0.464 207 T N 2.925 117.262 114.554 -0.361 0.000 2.991 207 T HA 0.421 4.767 4.350 -0.007 0.000 0.303 207 T C -2.540 171.776 174.700 -0.639 0.000 1.015 207 T CA -1.010 60.696 62.100 -0.657 0.000 1.007 207 T CB 1.919 70.562 68.868 -0.374 0.000 1.034 207 T HN 0.385 nan 8.240 nan 0.000 0.446 208 P HA 0.237 nan 4.420 nan 0.000 0.272 208 P C 0.042 177.144 177.300 -0.329 0.000 1.240 208 P CA -0.122 62.734 63.100 -0.406 0.000 0.791 208 P CB 1.115 32.668 31.700 -0.245 0.000 0.978 209 D N -0.567 119.641 120.400 -0.320 0.000 2.234 209 D HA 0.000 4.636 4.640 -0.007 0.000 0.205 209 D C 0.100 175.895 176.300 -0.842 0.000 0.962 209 D CA 1.432 55.013 54.000 -0.699 0.000 0.855 209 D CB 0.304 40.456 40.800 -1.079 0.000 0.951 209 D HN 0.445 nan 8.370 nan 0.000 0.500 210 W N 0.828 122.124 121.300 -0.006 0.000 3.127 210 W HA 0.384 5.041 4.660 -0.005 0.000 0.330 210 W C -0.460 176.103 176.519 0.073 0.000 1.187 210 W CA -0.606 56.745 57.345 0.011 0.000 1.198 210 W CB 1.477 30.937 29.460 0.000 0.000 1.408 210 W HN -0.317 nan 8.180 nan 0.000 0.529 211 E N 2.175 122.543 120.200 0.281 0.000 2.241 211 E HA 0.488 4.834 4.350 -0.007 0.000 0.263 211 E C -1.288 175.370 176.600 0.096 0.000 0.882 211 E CA -0.352 56.181 56.400 0.222 0.000 0.769 211 E CB 2.119 31.958 29.700 0.231 0.000 1.185 211 E HN 0.322 nan 8.360 nan 0.000 0.415 212 V N 0.960 120.880 119.914 0.010 0.000 3.141 212 V HA 0.549 4.666 4.120 -0.007 0.000 0.312 212 V C 0.724 176.731 176.094 -0.145 0.000 1.157 212 V CA 0.002 62.274 62.300 -0.046 0.000 1.041 212 V CB 1.268 33.076 31.823 -0.025 0.000 1.071 212 V HN 0.758 nan 8.190 nan 0.000 0.441 213 T N -1.561 112.914 114.554 -0.132 0.000 3.057 213 T HA 0.358 4.704 4.350 -0.007 0.000 0.254 213 T C 0.727 175.313 174.700 -0.190 0.000 1.094 213 T CA 0.752 62.749 62.100 -0.171 0.000 1.088 213 T CB -0.384 68.409 68.868 -0.126 0.000 0.934 213 T HN 1.812 nan 8.240 nan 0.000 0.497 214 S N -0.814 114.792 115.700 -0.156 0.000 2.661 214 S HA 0.479 4.945 4.470 -0.007 0.000 0.268 214 S C 0.307 174.838 174.600 -0.114 0.000 1.162 214 S CA -0.937 57.161 58.200 -0.170 0.000 0.817 214 S CB 0.438 63.550 63.200 -0.147 0.000 1.141 214 S HN 0.045 nan 8.310 nan 0.000 0.477 215 L N 0.845 122.003 121.223 -0.108 0.000 2.275 215 L HA 0.015 4.351 4.340 -0.007 0.000 0.215 215 L C 2.822 179.672 176.870 -0.034 0.000 1.119 215 L CA 0.825 55.634 54.840 -0.052 0.000 0.790 215 L CB -0.566 41.449 42.059 -0.073 0.000 0.919 215 L HN 0.693 nan 8.230 nan 0.000 0.443 216 R N 0.203 120.672 120.500 -0.053 0.000 2.096 216 R HA -0.206 4.130 4.340 -0.007 0.000 0.240 216 R C 2.393 178.675 176.300 -0.030 0.000 1.139 216 R CA 1.660 57.736 56.100 -0.041 0.000 0.952 216 R CB -0.518 29.753 30.300 -0.048 0.000 0.854 216 R HN 0.346 nan 8.270 nan 0.000 0.436 217 A N 0.447 123.242 122.820 -0.042 0.000 2.070 217 A HA -0.091 4.225 4.320 -0.007 0.000 0.220 217 A C 2.282 179.831 177.584 -0.058 0.000 1.159 217 A CA 1.208 53.216 52.037 -0.049 0.000 0.656 217 A CB -0.277 18.692 19.000 -0.053 0.000 0.800 217 A HN 0.134 nan 8.150 nan 0.000 0.453 218 V N -0.629 119.272 119.914 -0.020 0.000 2.323 218 V HA -0.192 3.924 4.120 -0.007 0.000 0.244 218 V C 2.547 178.732 176.094 0.152 0.000 1.041 218 V CA 1.814 64.132 62.300 0.030 0.000 1.025 218 V CB -0.747 31.141 31.823 0.108 0.000 0.656 218 V HN 0.365 nan 8.190 nan 0.000 0.451 219 V N 0.541 120.522 119.914 0.112 0.000 2.287 219 V HA -0.255 3.861 4.120 -0.007 0.000 0.248 219 V C 2.808 178.982 176.094 0.133 0.000 1.053 219 V CA 2.471 64.848 62.300 0.128 0.000 1.027 219 V CB -1.135 30.708 31.823 0.033 0.000 0.646 219 V HN 0.756 nan 8.190 nan 0.000 0.447 220 E N -0.566 119.656 120.200 0.036 0.000 2.516 220 E HA -0.031 4.315 4.350 -0.007 0.000 0.199 220 E C 1.771 178.324 176.600 -0.079 0.000 1.069 220 E CA 0.651 57.045 56.400 -0.009 0.000 0.876 220 E CB -0.377 29.305 29.700 -0.029 0.000 0.843 220 E HN 0.481 nan 8.360 nan 0.000 0.530 221 L N -1.261 119.874 121.223 -0.147 0.000 2.509 221 L HA 0.366 4.702 4.340 -0.007 0.000 0.222 221 L C -0.168 176.308 176.870 -0.658 0.000 1.123 221 L CA 0.517 55.076 54.840 -0.468 0.000 0.856 221 L CB 0.082 41.704 42.059 -0.729 0.000 0.985 221 L HN 0.323 nan 8.230 nan 0.000 0.456 222 F N 0.000 119.876 119.950 -0.124 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 222 F CA 0.000 57.946 58.000 -0.090 0.000 1.383 222 F CB 0.000 38.950 39.000 -0.083 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574