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 2pbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHTNAHV DATA SEQUENCE SVEVSAEDLL TccGSMcGDG cNGGYPAEAW NFWTRKGLVS GGLYESHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK IcEPGYSPTY KQDKHYGYNS DATA SEQUENCE YSVSNSEKDI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VTGEMMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVANS WNTDWGDNGF FKILRGQDHC GIESEVVAGI DATA SEQUENCE PRTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.827 176.870 -0.072 0.000 1.165 1 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 1 L CB 0.000 41.969 42.059 -0.151 0.000 0.961 2 P HA 0.034 nan 4.420 nan 0.000 0.274 2 P C -1.059 176.382 177.300 0.234 0.000 1.231 2 P CA 0.486 63.615 63.100 0.048 0.000 0.790 2 P CB 0.755 32.440 31.700 -0.026 0.000 0.951 3 A N 4.274 127.165 122.820 0.118 0.000 2.216 3 A HA -0.164 nan 4.320 nan 0.000 0.214 3 A C -1.238 176.441 177.584 0.159 0.000 1.160 3 A CA 0.822 52.934 52.037 0.125 0.000 0.725 3 A CB 0.455 19.474 19.000 0.032 0.000 0.784 3 A HN -0.030 8.149 8.150 0.049 0.000 0.472 4 S N -4.964 110.767 115.700 0.052 0.000 2.615 4 S HA 0.313 nan 4.470 nan 0.000 0.269 4 S C -1.835 172.456 174.600 -0.515 0.000 1.161 4 S CA -1.257 56.811 58.200 -0.219 0.000 0.817 4 S CB 2.086 65.204 63.200 -0.138 0.000 1.131 4 S HN -0.907 7.353 8.310 0.033 0.069 0.467 5 F N 1.082 120.479 119.950 -0.922 0.000 2.686 5 F HA 0.175 nan 4.527 nan 0.000 0.315 5 F C -3.523 171.946 175.800 -0.552 0.000 1.088 5 F CA 1.340 58.806 58.000 -0.890 0.000 1.034 5 F CB 3.487 41.486 39.000 -1.669 0.000 1.280 5 F HN 0.875 8.843 8.300 -0.552 0.000 0.463 6 D N 5.871 125.686 120.400 -0.975 0.000 2.473 6 D HA 0.203 nan 4.640 nan 0.000 0.253 6 D C -1.208 174.593 176.300 -0.833 0.000 1.233 6 D CA -1.221 52.427 54.000 -0.587 0.000 0.908 6 D CB 1.662 42.239 40.800 -0.371 0.000 1.170 6 D HN -0.070 7.500 8.370 -1.334 0.000 0.558 7 A N 6.019 128.605 122.820 -0.390 0.000 2.131 7 A HA -0.246 nan 4.320 nan 0.000 0.220 7 A C 1.250 178.850 177.584 0.026 0.000 1.158 7 A CA 2.651 54.658 52.037 -0.049 0.000 0.665 7 A CB 0.026 19.316 19.000 0.483 0.000 0.795 7 A HN 0.582 8.700 8.150 -0.054 0.000 0.460 8 R N -3.766 116.694 120.500 -0.067 0.000 2.127 8 R HA -0.199 nan 4.340 nan 0.000 0.217 8 R C 1.582 177.829 176.300 -0.088 0.000 1.074 8 R CA 2.496 58.591 56.100 -0.008 0.000 0.991 8 R CB -0.075 30.204 30.300 -0.036 0.000 0.895 8 R HN -0.722 7.597 8.270 -0.141 -0.134 0.450 9 E N -2.317 117.740 120.200 -0.239 0.000 2.076 9 E HA -0.172 nan 4.350 nan 0.000 0.190 9 E C 1.007 177.425 176.600 -0.304 0.000 0.979 9 E CA 1.596 57.846 56.400 -0.251 0.000 0.807 9 E CB 0.295 29.813 29.700 -0.303 0.000 0.761 9 E HN -0.438 7.622 8.360 -0.329 0.103 0.454 10 Q N -2.447 117.035 119.800 -0.531 0.000 2.181 10 Q HA -0.206 nan 4.340 nan 0.000 0.205 10 Q C -0.095 175.510 176.000 -0.659 0.000 0.980 10 Q CA 2.128 57.493 55.803 -0.730 0.000 0.862 10 Q CB 0.667 28.695 28.738 -1.183 0.000 0.905 10 Q HN -0.719 7.160 8.270 -0.652 0.000 0.429 11 W N -3.385 117.882 121.300 -0.054 0.000 2.533 11 W HA 0.319 nan 4.660 nan 0.000 0.291 11 W C -0.128 176.370 176.519 -0.034 0.000 1.013 11 W CA -2.213 55.115 57.345 -0.028 0.000 1.436 11 W CB -0.272 29.180 29.460 -0.012 0.000 1.291 11 W HN -0.654 7.451 8.180 -0.085 0.023 0.396 12 P HA -0.125 nan 4.420 nan 0.000 0.227 12 P C 0.694 178.044 177.300 0.082 0.000 1.161 12 P CA 1.536 64.677 63.100 0.068 0.000 0.788 12 P CB 0.178 31.893 31.700 0.024 0.000 0.822 13 Q N -1.542 118.321 119.800 0.105 0.000 2.291 13 Q HA -0.180 nan 4.340 nan 0.000 0.206 13 Q C -0.476 175.564 176.000 0.067 0.000 0.976 13 Q CA 1.726 57.577 55.803 0.081 0.000 0.875 13 Q CB -1.064 27.724 28.738 0.084 0.000 0.927 13 Q HN 0.543 8.862 8.270 0.136 0.033 0.450 14 c N 3.102 121.752 118.600 0.085 0.000 2.170 14 c HA 0.504 nan 4.570 nan 0.000 0.339 14 c C -1.381 172.741 174.090 0.053 0.000 1.056 14 c CA -2.096 54.260 56.329 0.044 0.000 1.535 14 c CB -2.034 40.477 42.510 0.002 0.000 1.785 14 c HN -0.476 7.790 8.230 0.136 0.046 0.440 15 P HA -0.232 nan 4.420 nan 0.000 0.219 15 P C 0.268 177.593 177.300 0.042 0.000 1.146 15 P CA 2.554 65.679 63.100 0.043 0.000 0.808 15 P CB 0.034 31.753 31.700 0.032 0.000 0.779 16 T N -3.955 110.610 114.554 0.018 0.000 2.778 16 T HA -0.300 nan 4.350 nan 0.000 0.269 16 T C 1.644 176.363 174.700 0.032 0.000 1.050 16 T CA 2.150 64.251 62.100 0.001 0.000 1.137 16 T CB -1.123 67.720 68.868 -0.042 0.000 0.860 16 T HN 0.337 8.546 8.240 0.006 0.035 0.468 17 I N 0.886 121.495 120.570 0.065 0.000 2.361 17 I HA -0.369 nan 4.170 nan 0.000 0.251 17 I C 1.366 177.594 176.117 0.186 0.000 1.133 17 I CA 2.632 64.005 61.300 0.121 0.000 1.413 17 I CB -0.428 37.666 38.000 0.158 0.000 1.073 17 I HN -0.045 8.075 8.210 0.058 0.125 0.424 18 K N -3.060 117.440 120.400 0.167 0.000 2.444 18 K HA -0.076 nan 4.320 nan 0.000 0.193 18 K C -0.533 176.215 176.600 0.245 0.000 1.024 18 K CA -0.246 56.185 56.287 0.240 0.000 1.077 18 K CB -0.312 32.267 32.500 0.132 0.000 0.833 18 K HN -0.334 7.832 8.250 0.116 0.154 0.517 19 E N 1.213 121.493 120.200 0.134 0.000 2.313 19 E HA -0.074 nan 4.350 nan 0.000 0.276 19 E C -1.510 175.079 176.600 -0.018 0.000 1.031 19 E CA -0.266 56.170 56.400 0.061 0.000 0.857 19 E CB 0.798 30.509 29.700 0.019 0.000 1.040 19 E HN -0.087 8.155 8.360 0.108 0.182 0.408 20 I N 3.067 123.614 120.570 -0.038 0.000 2.389 20 I HA 0.184 nan 4.170 nan 0.000 0.288 20 I C 0.117 176.189 176.117 -0.076 0.000 0.999 20 I CA -1.796 59.429 61.300 -0.125 0.000 1.129 20 I CB 1.163 39.107 38.000 -0.093 0.000 1.288 20 I HN 0.031 8.250 8.210 0.015 0.000 0.444 21 R N 5.375 125.803 120.500 -0.121 0.000 2.608 21 R HA 0.415 nan 4.340 nan 0.000 0.255 21 R C -1.466 174.702 176.300 -0.219 0.000 1.086 21 R CA -1.124 54.896 56.100 -0.133 0.000 1.125 21 R CB 1.643 31.883 30.300 -0.100 0.000 1.193 21 R HN 0.045 8.218 8.270 -0.160 0.000 0.553 22 D N -2.462 117.787 120.400 -0.251 0.000 2.879 22 D HA 0.199 nan 4.640 nan 0.000 0.236 22 D C 1.023 177.078 176.300 -0.410 0.000 1.171 22 D CA -0.985 52.894 54.000 -0.202 0.000 0.868 22 D CB 2.226 43.038 40.800 0.020 0.000 1.598 22 D HN 0.074 8.323 8.370 -0.203 0.000 0.497 23 Q N 3.464 123.009 119.800 -0.425 0.000 2.247 23 Q HA 0.124 nan 4.340 nan 0.000 0.204 23 Q C 0.789 176.868 176.000 0.131 0.000 0.872 23 Q CA -0.875 54.717 55.803 -0.352 0.000 0.951 23 Q CB 0.739 29.169 28.738 -0.512 0.000 1.099 23 Q HN 0.110 8.237 8.270 -0.239 0.000 0.501 24 G N 3.635 112.497 108.800 0.104 0.000 2.578 24 G HA2 -0.441 nan 3.960 nan 0.000 0.275 24 G HA3 -0.441 nan 3.960 nan 0.000 0.275 24 G C -0.381 174.546 174.900 0.045 0.000 1.271 24 G CA 0.564 45.708 45.100 0.074 0.000 0.941 24 G HN -0.049 8.502 8.290 0.065 -0.221 0.564 25 S N 2.815 118.524 115.700 0.014 0.000 2.994 25 S HA 0.077 nan 4.470 nan 0.000 0.247 25 S C -0.804 173.815 174.600 0.031 0.000 1.323 25 S CA -0.591 57.606 58.200 -0.004 0.000 1.246 25 S CB -1.003 62.180 63.200 -0.028 0.000 0.994 25 S HN 0.145 8.451 8.310 -0.007 0.000 0.484 26 c N 0.920 119.570 118.600 0.084 0.000 2.441 26 c HA 0.500 nan 4.570 nan 0.000 0.318 26 c C 0.221 174.401 174.090 0.150 0.000 1.222 26 c CA -0.687 55.720 56.329 0.130 0.000 1.474 26 c CB 2.950 45.586 42.510 0.211 0.000 2.125 26 c HN 0.007 8.211 8.230 0.090 0.080 0.479 27 G N 5.459 114.351 108.800 0.155 0.000 3.284 27 G HA2 0.080 nan 3.960 nan 0.000 0.251 27 G HA3 0.080 nan 3.960 nan 0.000 0.251 27 G C -1.083 174.008 174.900 0.320 0.000 0.913 27 G CA 0.080 45.297 45.100 0.196 0.000 1.947 27 G HN 0.581 8.868 8.290 0.133 0.084 0.635 28 S N -0.648 115.173 115.700 0.201 0.000 2.557 28 S HA 0.368 nan 4.470 nan 0.000 0.223 28 S C 1.123 175.618 174.600 -0.176 0.000 0.969 28 S CA -1.119 57.001 58.200 -0.134 0.000 0.927 28 S CB 0.324 63.493 63.200 -0.052 0.000 0.806 28 S HN 0.076 8.425 8.310 0.200 0.081 0.489 29 C N 0.049 119.404 119.300 0.093 0.000 2.398 29 C HA -0.181 nan 4.460 nan 0.000 0.279 29 C C 1.194 176.165 174.990 -0.032 0.000 1.250 29 C CA 3.123 62.151 59.018 0.016 0.000 1.786 29 C CB -1.698 26.011 27.740 -0.052 0.000 2.018 29 C HN 0.372 8.633 8.230 0.170 0.071 0.494 30 W N 1.165 122.429 121.300 -0.061 0.000 2.358 30 W HA -0.314 nan 4.660 nan 0.000 0.303 30 W C 0.777 177.225 176.519 -0.119 0.000 1.208 30 W CA 1.736 59.024 57.345 -0.095 0.000 1.274 30 W CB -2.030 27.368 29.460 -0.104 0.000 1.138 30 W HN -0.122 8.240 8.180 0.348 0.026 0.515 31 A N 0.939 123.244 122.820 -0.858 0.000 2.016 31 A HA -0.131 nan 4.320 nan 0.000 0.217 31 A C 1.929 179.053 177.584 -0.767 0.000 1.162 31 A CA 2.395 53.816 52.037 -1.026 0.000 0.662 31 A CB -1.469 16.443 19.000 -1.813 0.000 0.812 31 A HN 0.357 7.439 8.150 -1.581 0.120 0.450 32 F N -0.910 118.711 119.950 -0.549 0.000 2.098 32 F HA -0.330 nan 4.527 nan 0.000 0.294 32 F C 1.973 177.560 175.800 -0.355 0.000 1.107 32 F CA 4.235 61.973 58.000 -0.437 0.000 1.234 32 F CB -0.213 38.548 39.000 -0.399 0.000 1.002 32 F HN -0.214 7.784 8.300 -0.345 0.096 0.472 33 G N -3.239 105.500 108.800 -0.102 0.000 2.469 33 G HA2 -0.462 nan 3.960 nan 0.000 0.220 33 G HA3 -0.462 nan 3.960 nan 0.000 0.220 33 G C 0.420 175.217 174.900 -0.171 0.000 1.136 33 G CA 2.439 47.480 45.100 -0.099 0.000 0.759 33 G HN -0.008 8.235 8.290 -0.078 0.000 0.562 34 A N 1.299 123.934 122.820 -0.308 0.000 1.841 34 A HA -0.204 nan 4.320 nan 0.000 0.216 34 A C 2.963 180.041 177.584 -0.845 0.000 1.199 34 A CA 2.756 54.363 52.037 -0.716 0.000 0.621 34 A CB -0.672 17.922 19.000 -0.678 0.000 0.835 34 A HN -0.449 7.630 8.150 -0.241 -0.074 0.445 35 V N -3.553 115.972 119.914 -0.649 0.000 2.427 35 V HA -0.352 nan 4.120 nan 0.000 0.248 35 V C 1.741 177.575 176.094 -0.434 0.000 1.051 35 V CA 3.201 65.145 62.300 -0.592 0.000 1.048 35 V CB -0.983 30.520 31.823 -0.533 0.000 0.666 35 V HN -0.131 7.704 8.190 -0.591 0.000 0.456 36 E N -0.272 119.746 120.200 -0.304 0.000 2.150 36 E HA -0.216 nan 4.350 nan 0.000 0.193 36 E C 2.390 178.891 176.600 -0.165 0.000 0.985 36 E CA 2.845 59.132 56.400 -0.188 0.000 0.814 36 E CB -0.409 29.224 29.700 -0.112 0.000 0.752 36 E HN 0.756 8.830 8.360 -0.297 0.107 0.466 37 A N -0.000 122.716 122.820 -0.172 0.000 1.930 37 A HA -0.137 nan 4.320 nan 0.000 0.215 37 A C 1.264 178.775 177.584 -0.122 0.000 1.176 37 A CA 2.266 54.279 52.037 -0.040 0.000 0.632 37 A CB -0.232 18.882 19.000 0.190 0.000 0.819 37 A HN -0.207 7.804 8.150 -0.220 0.006 0.445 38 I N -1.238 119.065 120.570 -0.446 0.000 2.202 38 I HA -0.613 nan 4.170 nan 0.000 0.242 38 I C 1.704 177.580 176.117 -0.402 0.000 1.091 38 I CA 3.807 64.726 61.300 -0.635 0.000 1.368 38 I CB -0.133 37.137 38.000 -1.217 0.000 1.058 38 I HN 0.057 7.835 8.210 -0.598 0.073 0.410 39 S N -0.061 115.423 115.700 -0.360 0.000 2.369 39 S HA -0.476 nan 4.470 nan 0.000 0.225 39 S C 1.771 176.256 174.600 -0.192 0.000 1.043 39 S CA 4.833 62.876 58.200 -0.261 0.000 1.074 39 S CB -0.810 62.261 63.200 -0.214 0.000 0.962 39 S HN 0.573 8.527 8.310 -0.397 0.117 0.433 40 D N 0.997 121.300 120.400 -0.163 0.000 2.088 40 D HA -0.243 nan 4.640 nan 0.000 0.191 40 D C 2.389 178.550 176.300 -0.232 0.000 0.992 40 D CA 2.908 56.815 54.000 -0.156 0.000 0.831 40 D CB -0.558 40.182 40.800 -0.100 0.000 0.973 40 D HN -0.309 7.967 8.370 -0.156 0.000 0.447 41 R N -0.676 119.697 120.500 -0.211 0.000 2.133 41 R HA -0.388 nan 4.340 nan 0.000 0.247 41 R C 2.656 178.863 176.300 -0.156 0.000 1.151 41 R CA 3.141 59.092 56.100 -0.249 0.000 0.971 41 R CB -0.330 29.972 30.300 0.004 0.000 0.866 41 R HN -0.585 7.596 8.270 -0.148 0.000 0.447 42 I N -1.231 119.299 120.570 -0.067 0.000 2.113 42 I HA -0.437 nan 4.170 nan 0.000 0.238 42 I C 1.317 177.410 176.117 -0.041 0.000 1.070 42 I CA 4.139 65.448 61.300 0.014 0.000 1.332 42 I CB -0.386 37.592 38.000 -0.037 0.000 1.044 42 I HN 0.379 8.501 8.210 -0.116 0.018 0.402 43 c N -0.213 118.320 118.600 -0.111 0.000 2.413 43 c HA -0.268 nan 4.570 nan 0.000 0.277 43 c C 2.524 176.495 174.090 -0.198 0.000 1.265 43 c CA 3.045 59.307 56.329 -0.111 0.000 1.752 43 c CB -1.953 40.491 42.510 -0.109 0.000 1.998 43 c HN -0.005 8.145 8.230 -0.133 0.000 0.489 44 I N 0.502 120.843 120.570 -0.381 0.000 2.163 44 I HA -0.430 nan 4.170 nan 0.000 0.240 44 I C 1.285 177.178 176.117 -0.372 0.000 1.081 44 I CA 3.588 64.494 61.300 -0.657 0.000 1.353 44 I CB -0.228 37.107 38.000 -1.109 0.000 1.054 44 I HN 0.254 8.030 8.210 -0.374 0.209 0.407 45 H N -4.136 114.857 119.070 -0.129 0.000 2.551 45 H HA 0.099 nan 4.556 nan 0.000 0.266 45 H C 1.819 177.155 175.328 0.015 0.000 0.964 45 H CA 0.072 56.100 56.048 -0.033 0.000 1.180 45 H CB -0.481 29.303 29.762 0.036 0.000 1.408 45 H HN -0.268 7.758 8.280 -0.245 0.107 0.563 46 T N 2.320 116.946 114.554 0.119 0.000 3.467 46 T HA 0.023 nan 4.350 nan 0.000 0.232 46 T C -0.738 173.997 174.700 0.059 0.000 0.876 46 T CA -0.134 62.050 62.100 0.139 0.000 0.939 46 T CB -1.417 67.544 68.868 0.155 0.000 1.165 46 T HN 0.165 8.440 8.240 0.058 0.000 0.615 47 N N 1.352 120.046 118.700 -0.011 0.000 1.210 47 N HA -0.386 nan 4.740 nan 0.000 0.127 47 N C -1.143 174.279 175.510 -0.147 0.000 0.844 47 N CA 2.629 55.583 53.050 -0.160 0.000 0.899 47 N CB -1.141 37.017 38.487 -0.549 0.000 1.086 47 N HN -0.182 8.126 8.380 0.052 0.103 0.588 48 A N 0.921 123.613 122.820 -0.213 0.000 2.637 48 A HA 0.217 nan 4.320 nan 0.000 0.293 48 A C -0.835 176.740 177.584 -0.016 0.000 1.216 48 A CA -0.649 51.333 52.037 -0.090 0.000 0.956 48 A CB -0.108 18.871 19.000 -0.034 0.000 1.174 48 A HN 0.138 8.069 8.150 -0.365 0.000 0.525 49 H N -1.457 117.627 119.070 0.024 0.000 3.646 49 H HA -0.252 nan 4.556 nan 0.000 0.305 49 H C 0.794 176.136 175.328 0.024 0.000 0.977 49 H CA 1.541 57.607 56.048 0.031 0.000 1.014 49 H CB 0.264 30.051 29.762 0.043 0.000 1.774 49 H HN -0.302 7.709 8.280 -0.079 0.221 1.075 50 V N 0.407 120.443 119.914 0.204 0.000 2.434 50 V HA -0.167 nan 4.120 nan 0.000 0.281 50 V C -1.145 174.976 176.094 0.046 0.000 1.005 50 V CA 0.387 62.751 62.300 0.106 0.000 1.089 50 V CB -0.570 31.320 31.823 0.113 0.000 0.978 50 V HN -0.165 8.182 8.190 0.262 0.000 0.474 51 S N 6.564 122.278 115.700 0.022 0.000 2.462 51 S HA 0.301 nan 4.470 nan 0.000 0.294 51 S C -1.325 173.251 174.600 -0.041 0.000 1.144 51 S CA -0.885 57.302 58.200 -0.022 0.000 1.088 51 S CB 1.353 64.549 63.200 -0.007 0.000 1.009 51 S HN -0.093 8.240 8.310 0.040 0.000 0.484 52 V N 5.789 125.641 119.914 -0.103 0.000 2.851 52 V HA 0.242 nan 4.120 nan 0.000 0.307 52 V C -1.886 174.109 176.094 -0.165 0.000 1.129 52 V CA -0.518 61.705 62.300 -0.129 0.000 0.932 52 V CB 3.754 35.452 31.823 -0.208 0.000 1.024 52 V HN 0.350 8.463 8.190 -0.127 0.000 0.426 53 E N 5.769 125.895 120.200 -0.124 0.000 1.858 53 E HA 0.105 nan 4.350 nan 0.000 0.267 53 E C -0.995 175.503 176.600 -0.170 0.000 1.215 53 E CA -0.355 55.966 56.400 -0.132 0.000 0.952 53 E CB -0.127 29.517 29.700 -0.094 0.000 1.058 53 E HN 0.378 8.685 8.360 -0.090 0.000 0.407 54 V N 4.533 124.309 119.914 -0.230 0.000 2.740 54 V HA -0.092 nan 4.120 nan 0.000 0.303 54 V C -0.288 175.664 176.094 -0.236 0.000 1.054 54 V CA -0.011 62.139 62.300 -0.251 0.000 1.106 54 V CB 0.327 31.941 31.823 -0.347 0.000 0.957 54 V HN 0.335 8.377 8.190 -0.247 0.000 0.486 55 S N 5.051 120.633 115.700 -0.197 0.000 2.448 55 S HA 0.159 nan 4.470 nan 0.000 0.279 55 S C 0.370 174.797 174.600 -0.290 0.000 1.195 55 S CA -0.766 57.318 58.200 -0.194 0.000 1.051 55 S CB 1.125 64.256 63.200 -0.115 0.000 0.948 55 S HN -0.015 8.200 8.310 -0.157 0.000 0.493 56 A N 7.165 129.736 122.820 -0.416 0.000 1.970 56 A HA -0.150 nan 4.320 nan 0.000 0.216 56 A C 0.918 178.244 177.584 -0.430 0.000 1.170 56 A CA 2.854 54.475 52.037 -0.693 0.000 0.645 56 A CB -0.346 17.834 19.000 -1.367 0.000 0.816 56 A HN 0.290 8.220 8.150 -0.368 0.000 0.447 57 E N -0.140 119.976 120.200 -0.141 0.000 2.058 57 E HA -0.406 nan 4.350 nan 0.000 0.194 57 E C 1.465 178.039 176.600 -0.043 0.000 0.997 57 E CA 3.183 59.606 56.400 0.040 0.000 0.801 57 E CB -0.890 28.870 29.700 0.100 0.000 0.746 57 E HN 0.330 8.589 8.360 -0.127 0.025 0.450 58 D N -0.981 119.384 120.400 -0.060 0.000 2.084 58 D HA -0.198 nan 4.640 nan 0.000 0.196 58 D C 2.021 178.273 176.300 -0.081 0.000 0.985 58 D CA 2.995 56.990 54.000 -0.008 0.000 0.826 58 D CB -0.169 40.642 40.800 0.018 0.000 0.978 58 D HN 0.028 8.348 8.370 -0.083 0.000 0.456 59 L N -0.035 121.076 121.223 -0.187 0.000 2.012 59 L HA -0.259 nan 4.340 nan 0.000 0.210 59 L C 1.780 178.468 176.870 -0.304 0.000 1.073 59 L CA 2.954 57.621 54.840 -0.288 0.000 0.748 59 L CB -0.497 41.346 42.059 -0.361 0.000 0.891 59 L HN -0.725 7.378 8.230 -0.211 0.000 0.431 60 L N -2.895 118.119 121.223 -0.348 0.000 1.990 60 L HA -0.287 nan 4.340 nan 0.000 0.213 60 L C 2.634 179.489 176.870 -0.025 0.000 1.072 60 L CA 3.183 57.874 54.840 -0.248 0.000 0.755 60 L CB -0.245 41.671 42.059 -0.238 0.000 0.889 60 L HN 0.228 8.112 8.230 -0.388 0.114 0.432 61 T N -5.634 108.897 114.554 -0.038 0.000 3.060 61 T HA 0.018 nan 4.350 nan 0.000 0.249 61 T C 1.596 176.301 174.700 0.008 0.000 1.079 61 T CA 1.866 63.968 62.100 0.004 0.000 1.013 61 T CB 0.297 69.171 68.868 0.010 0.000 0.975 61 T HN -0.096 8.106 8.240 -0.064 0.000 0.518 62 c N 0.912 119.499 118.600 -0.021 0.000 3.228 62 c HA 0.268 nan 4.570 nan 0.000 0.290 62 c C 1.170 175.224 174.090 -0.060 0.000 1.301 62 c CA 0.455 56.808 56.329 0.040 0.000 1.703 62 c CB -1.414 41.203 42.510 0.180 0.000 2.141 62 c HN 0.167 8.354 8.230 -0.072 0.000 0.656 63 c N 1.710 120.087 118.600 -0.373 0.000 2.486 63 c HA -0.070 nan 4.570 nan 0.000 0.279 63 c C -0.055 173.982 174.090 -0.089 0.000 1.302 63 c CA 1.587 57.537 56.329 -0.632 0.000 1.720 63 c CB -0.345 41.655 42.510 -0.849 0.000 2.030 63 c HN -0.378 7.676 8.230 -0.294 0.000 0.490 64 G N -0.945 107.839 108.800 -0.027 0.000 2.512 64 G HA2 -0.313 nan 3.960 nan 0.000 0.240 64 G HA3 -0.313 nan 3.960 nan 0.000 0.240 64 G C -0.654 174.253 174.900 0.011 0.000 1.246 64 G CA 0.236 45.349 45.100 0.023 0.000 0.919 64 G HN -0.388 7.886 8.290 -0.028 0.000 0.577 65 S N 2.109 117.826 115.700 0.028 0.000 2.447 65 S HA -0.122 nan 4.470 nan 0.000 0.233 65 S C 1.151 175.773 174.600 0.037 0.000 1.006 65 S CA 2.515 60.729 58.200 0.023 0.000 0.957 65 S CB -0.262 62.955 63.200 0.028 0.000 0.773 65 S HN 0.247 8.581 8.310 0.040 0.000 0.507 66 M N 1.684 121.320 119.600 0.060 0.000 2.065 66 M HA -0.166 nan 4.480 nan 0.000 0.259 66 M C 0.967 177.310 176.300 0.073 0.000 1.071 66 M CA 2.173 57.524 55.300 0.085 0.000 1.109 66 M CB -0.164 32.535 32.600 0.165 0.000 1.313 66 M HN -0.158 8.139 8.290 0.072 0.036 0.408 67 c N -3.094 115.521 118.600 0.026 0.000 2.472 67 c HA 0.001 nan 4.570 nan 0.000 0.278 67 c C -0.075 173.889 174.090 -0.210 0.000 1.447 67 c CA -0.005 56.275 56.329 -0.082 0.000 1.773 67 c CB -0.688 41.703 42.510 -0.199 0.000 1.793 67 c HN 0.141 8.381 8.230 0.017 0.000 0.544 68 G N -0.834 107.907 108.800 -0.098 0.000 1.649 68 G HA2 -0.198 nan 3.960 nan 0.000 0.099 68 G HA3 -0.198 nan 3.960 nan 0.000 0.099 68 G C -1.934 172.867 174.900 -0.166 0.000 1.449 68 G CA 0.769 45.779 45.100 -0.149 0.000 1.238 68 G HN -0.906 7.180 8.290 -0.033 0.185 0.398 69 D N 2.381 122.615 120.400 -0.276 0.000 2.615 69 D HA 0.312 nan 4.640 nan 0.000 0.274 69 D C 0.537 176.816 176.300 -0.034 0.000 1.512 69 D CA -0.777 53.147 54.000 -0.126 0.000 0.803 69 D CB 1.985 42.708 40.800 -0.128 0.000 1.182 69 D HN -0.288 7.791 8.370 -0.486 0.000 0.473 70 G N 0.426 109.246 108.800 0.032 0.000 2.583 70 G HA2 -0.502 nan 3.960 nan 0.000 0.292 70 G HA3 -0.502 nan 3.960 nan 0.000 0.292 70 G C 0.680 175.777 174.900 0.328 0.000 1.203 70 G CA 0.879 46.139 45.100 0.267 0.000 0.987 70 G HN -0.260 7.969 8.290 -0.101 0.000 0.554 71 c N 4.597 123.325 118.600 0.213 0.000 2.434 71 c HA -0.172 nan 4.570 nan 0.000 0.298 71 c C 0.897 175.069 174.090 0.135 0.000 1.495 71 c CA 1.440 57.879 56.329 0.183 0.000 1.756 71 c CB -2.146 40.430 42.510 0.110 0.000 1.647 71 c HN 0.118 8.444 8.230 0.159 0.000 0.579 72 N N -1.099 117.658 118.700 0.094 0.000 2.235 72 N HA 0.130 nan 4.740 nan 0.000 0.231 72 N C -0.432 175.060 175.510 -0.030 0.000 1.177 72 N CA -0.807 52.259 53.050 0.027 0.000 0.874 72 N CB 1.585 40.071 38.487 -0.002 0.000 1.097 72 N HN -0.656 7.679 8.380 0.092 0.100 0.518 73 G N -2.091 106.689 108.800 -0.033 0.000 2.348 73 G HA2 -0.098 nan 3.960 nan 0.000 0.606 73 G HA3 -0.098 nan 3.960 nan 0.000 0.606 73 G C -2.798 171.731 174.900 -0.619 0.000 1.466 73 G CA -0.069 44.902 45.100 -0.214 0.000 0.950 73 G HN -0.353 7.993 8.290 0.094 0.000 0.657 74 G N -2.597 105.628 108.800 -0.959 0.000 2.506 74 G HA2 0.594 nan 3.960 nan 0.000 0.292 74 G HA3 0.594 nan 3.960 nan 0.000 0.292 74 G C -2.918 171.282 174.900 -1.167 0.000 1.425 74 G CA -0.064 44.098 45.100 -1.563 0.000 0.788 74 G HN -0.582 7.325 8.290 -0.637 0.000 0.490 75 Y N -3.357 116.635 120.300 -0.514 0.000 2.369 75 Y HA 0.264 nan 4.550 nan 0.000 0.337 75 Y C -1.393 174.493 175.900 -0.022 0.000 0.961 75 Y CA -2.873 55.115 58.100 -0.187 0.000 1.186 75 Y CB 0.070 38.449 38.460 -0.136 0.000 1.139 75 Y HN 0.321 8.078 8.280 -0.872 0.000 0.494 76 P HA -0.299 nan 4.420 nan 0.000 0.219 76 P C 0.240 177.774 177.300 0.390 0.000 1.146 76 P CA 2.367 65.658 63.100 0.318 0.000 0.808 76 P CB -0.043 31.815 31.700 0.263 0.000 0.779 77 A N -2.872 120.122 122.820 0.290 0.000 1.865 77 A HA -0.287 nan 4.320 nan 0.000 0.217 77 A C 2.127 179.890 177.584 0.298 0.000 1.191 77 A CA 3.003 55.192 52.037 0.253 0.000 0.623 77 A CB -0.737 18.349 19.000 0.144 0.000 0.826 77 A HN 0.226 8.494 8.150 0.251 0.033 0.444 78 E N -1.735 118.617 120.200 0.254 0.000 2.153 78 E HA -0.329 nan 4.350 nan 0.000 0.194 78 E C 2.255 179.058 176.600 0.338 0.000 0.988 78 E CA 2.493 59.047 56.400 0.257 0.000 0.811 78 E CB -0.464 29.350 29.700 0.191 0.000 0.746 78 E HN -0.471 8.030 8.360 0.236 0.000 0.466 79 A N -0.049 122.975 122.820 0.340 0.000 1.869 79 A HA -0.285 nan 4.320 nan 0.000 0.218 79 A C 2.234 179.978 177.584 0.266 0.000 1.203 79 A CA 3.133 55.352 52.037 0.302 0.000 0.638 79 A CB -0.956 18.200 19.000 0.260 0.000 0.831 79 A HN -0.377 7.852 8.150 0.328 0.117 0.450 80 W N -3.222 118.214 121.300 0.227 0.000 2.407 80 W HA -0.332 nan 4.660 nan 0.000 0.305 80 W C 2.091 178.813 176.519 0.339 0.000 1.196 80 W CA 3.865 61.376 57.345 0.277 0.000 1.311 80 W CB -0.410 29.161 29.460 0.185 0.000 1.135 80 W HN -0.568 7.988 8.180 0.626 0.000 0.514 81 N N -0.156 118.832 118.700 0.480 0.000 2.096 81 N HA -0.497 nan 4.740 nan 0.000 0.195 81 N C 2.023 177.717 175.510 0.307 0.000 1.017 81 N CA 3.911 57.156 53.050 0.325 0.000 0.870 81 N CB -0.076 38.565 38.487 0.256 0.000 1.024 81 N HN -0.182 8.483 8.380 0.475 0.000 0.434 82 F N 0.066 120.154 119.950 0.230 0.000 2.186 82 F HA -0.298 nan 4.527 nan 0.000 0.299 82 F C 1.307 177.244 175.800 0.229 0.000 1.090 82 F CA 3.537 61.654 58.000 0.195 0.000 1.307 82 F CB 0.295 39.402 39.000 0.178 0.000 1.019 82 F HN 0.351 8.845 8.300 0.526 0.121 0.489 83 W N -0.607 120.824 121.300 0.218 0.000 2.363 83 W HA -0.359 nan 4.660 nan 0.000 0.296 83 W C 2.038 178.592 176.519 0.059 0.000 1.212 83 W CA 3.347 60.749 57.345 0.096 0.000 1.260 83 W CB -0.325 29.169 29.460 0.058 0.000 1.131 83 W HN -0.291 8.161 8.180 0.622 0.101 0.530 84 T N 1.267 115.838 114.554 0.027 0.000 2.896 84 T HA -0.229 nan 4.350 nan 0.000 0.263 84 T C 1.644 176.284 174.700 -0.101 0.000 1.050 84 T CA 3.565 65.568 62.100 -0.160 0.000 1.140 84 T CB -0.228 68.618 68.868 -0.036 0.000 0.877 84 T HN -0.485 7.915 8.240 0.275 0.005 0.457 85 R N 0.294 120.739 120.500 -0.091 0.000 2.072 85 R HA -0.132 nan 4.340 nan 0.000 0.221 85 R C 1.628 177.818 176.300 -0.183 0.000 1.166 85 R CA 2.520 58.532 56.100 -0.147 0.000 0.917 85 R CB 0.410 30.597 30.300 -0.189 0.000 0.815 85 R HN -0.101 8.066 8.270 -0.040 0.079 0.444 86 K N -3.225 116.913 120.400 -0.438 0.000 2.262 86 K HA -0.015 nan 4.320 nan 0.000 0.200 86 K C -0.510 175.998 176.600 -0.152 0.000 1.049 86 K CA -0.943 55.123 56.287 -0.369 0.000 0.979 86 K CB 1.265 33.297 32.500 -0.782 0.000 0.773 86 K HN -0.203 7.614 8.250 -0.720 0.000 0.474 87 G N -1.711 106.995 108.800 -0.156 0.000 2.728 87 G HA2 -0.343 nan 3.960 nan 0.000 0.686 87 G HA3 -0.343 nan 3.960 nan 0.000 0.686 87 G C -1.253 173.617 174.900 -0.049 0.000 1.337 87 G CA -0.466 44.500 45.100 -0.224 0.000 0.861 87 G HN -0.523 7.578 8.290 -0.175 0.084 0.597 88 L N 0.974 122.238 121.223 0.069 0.000 2.346 88 L HA 0.487 nan 4.340 nan 0.000 0.276 88 L C 0.581 177.426 176.870 -0.041 0.000 1.006 88 L CA -1.308 53.557 54.840 0.042 0.000 0.817 88 L CB 2.130 44.222 42.059 0.055 0.000 1.272 88 L HN 0.057 8.405 8.230 0.197 0.000 0.421 89 V N -0.714 119.114 119.914 -0.143 0.000 3.815 89 V HA 0.496 nan 4.120 nan 0.000 0.269 89 V C -0.163 175.920 176.094 -0.019 0.000 0.928 89 V CA -1.401 60.810 62.300 -0.150 0.000 0.912 89 V CB 0.239 31.857 31.823 -0.343 0.000 1.227 89 V HN -0.086 8.209 8.190 -0.166 -0.205 0.404 90 S N -0.536 115.150 115.700 -0.023 0.000 2.482 90 S HA 0.749 nan 4.470 nan 0.000 0.303 90 S C -1.277 173.254 174.600 -0.115 0.000 1.091 90 S CA -0.876 57.294 58.200 -0.051 0.000 1.057 90 S CB 2.491 65.693 63.200 0.004 0.000 1.031 90 S HN 0.362 8.943 8.310 -0.040 -0.295 0.485 91 G N 1.903 110.635 108.800 -0.115 0.000 2.552 91 G HA2 0.328 nan 3.960 nan 0.000 0.288 91 G HA3 0.328 nan 3.960 nan 0.000 0.288 91 G C -2.007 172.850 174.900 -0.072 0.000 1.358 91 G CA 0.231 45.274 45.100 -0.095 0.000 1.305 91 G HN 0.579 8.838 8.290 -0.121 -0.041 0.602 92 G N 2.853 111.619 108.800 -0.057 0.000 2.529 92 G HA2 0.095 nan 3.960 nan 0.000 0.234 92 G HA3 0.095 nan 3.960 nan 0.000 0.234 92 G C -1.261 173.657 174.900 0.029 0.000 1.527 92 G CA -0.926 44.158 45.100 -0.027 0.000 1.062 92 G HN 0.187 8.431 8.290 -0.076 0.000 0.558 93 L N -1.679 119.572 121.223 0.046 0.000 2.439 93 L HA 0.148 nan 4.340 nan 0.000 0.259 93 L C 0.214 177.177 176.870 0.155 0.000 1.129 93 L CA -0.775 54.136 54.840 0.118 0.000 0.803 93 L CB 0.642 42.757 42.059 0.093 0.000 1.161 93 L HN -0.775 7.467 8.230 0.020 0.000 0.462 94 Y N 1.722 122.087 120.300 0.108 0.000 2.810 94 Y HA -0.426 nan 4.550 nan 0.000 0.332 94 Y C 0.118 175.995 175.900 -0.038 0.000 1.243 94 Y CA 1.594 59.726 58.100 0.053 0.000 1.537 94 Y CB 0.275 38.785 38.460 0.083 0.000 1.265 94 Y HN 0.011 8.528 8.280 0.394 0.000 0.572 95 E N 6.085 125.922 120.200 -0.606 0.000 2.328 95 E HA -0.414 nan 4.350 nan 0.000 0.233 95 E C -0.909 175.435 176.600 -0.427 0.000 1.219 95 E CA 1.270 57.261 56.400 -0.681 0.000 0.717 95 E CB -1.394 27.819 29.700 -0.812 0.000 1.210 95 E HN 0.760 8.761 8.360 -0.600 0.000 0.381 96 S N -1.452 114.077 115.700 -0.285 0.000 2.502 96 S HA -0.050 nan 4.470 nan 0.000 0.215 96 S C 0.256 174.813 174.600 -0.072 0.000 1.009 96 S CA 1.113 59.234 58.200 -0.132 0.000 0.908 96 S CB 1.334 64.509 63.200 -0.043 0.000 0.801 96 S HN -0.250 7.892 8.310 -0.243 0.022 0.505 97 H N -1.812 117.222 119.070 -0.060 0.000 2.862 97 H HA -0.315 nan 4.556 nan 0.000 0.290 97 H C -1.797 173.496 175.328 -0.058 0.000 1.211 97 H CA 0.759 56.775 56.048 -0.054 0.000 1.140 97 H CB -2.404 27.335 29.762 -0.037 0.000 1.341 97 H HN 0.360 8.437 8.280 -0.338 0.000 0.392 98 V N -0.729 119.189 119.914 0.005 0.000 2.334 98 V HA 0.207 nan 4.120 nan 0.000 0.281 98 V C -0.784 175.209 176.094 -0.168 0.000 1.016 98 V CA -0.969 61.300 62.300 -0.052 0.000 0.832 98 V CB -0.188 31.614 31.823 -0.035 0.000 0.999 98 V HN -0.800 7.351 8.190 -0.026 0.023 0.439 99 G N 5.789 114.380 108.800 -0.348 0.000 2.725 99 G HA2 -0.336 nan 3.960 nan 0.000 0.220 99 G HA3 -0.336 nan 3.960 nan 0.000 0.220 99 G C -0.036 174.362 174.900 -0.836 0.000 1.357 99 G CA -0.138 44.505 45.100 -0.761 0.000 0.866 99 G HN -0.147 7.979 8.290 -0.273 0.000 0.548 100 c N 2.386 120.530 118.600 -0.760 0.000 2.440 100 c HA -0.216 nan 4.570 nan 0.000 0.282 100 c C 0.202 174.259 174.090 -0.056 0.000 1.223 100 c CA 2.006 58.202 56.329 -0.222 0.000 1.744 100 c CB 0.132 42.641 42.510 -0.000 0.000 2.061 100 c HN 0.368 8.180 8.230 -0.697 0.000 0.456 101 R N -2.550 117.922 120.500 -0.047 0.000 2.443 101 R HA 0.538 nan 4.340 nan 0.000 0.287 101 R C -3.071 173.227 176.300 -0.004 0.000 1.425 101 R CA -2.943 53.162 56.100 0.007 0.000 1.300 101 R CB 0.552 30.889 30.300 0.061 0.000 1.129 101 R HN -0.023 8.089 8.270 -0.086 0.107 0.577 102 P HA 0.053 nan 4.420 nan 0.000 0.280 102 P C -0.659 176.710 177.300 0.115 0.000 1.244 102 P CA -0.862 62.256 63.100 0.029 0.000 0.784 102 P CB 0.476 32.166 31.700 -0.016 0.000 0.913 103 Y N 5.767 126.077 120.300 0.017 0.000 2.944 103 Y HA -0.370 nan 4.550 nan 0.000 0.340 103 Y C 0.072 176.075 175.900 0.170 0.000 1.275 103 Y CA 0.701 58.843 58.100 0.070 0.000 1.590 103 Y CB 0.433 38.965 38.460 0.120 0.000 1.218 103 Y HN -0.341 8.093 8.280 0.257 0.000 0.576 104 S N 5.043 120.589 115.700 -0.257 0.000 2.558 104 S HA -0.052 nan 4.470 nan 0.000 0.217 104 S C 0.024 174.532 174.600 -0.155 0.000 0.975 104 S CA 0.709 58.862 58.200 -0.079 0.000 0.912 104 S CB 0.532 63.675 63.200 -0.095 0.000 0.776 104 S HN 0.390 8.804 8.310 -0.418 -0.355 0.526 105 I N 4.483 124.672 120.570 -0.635 0.000 2.365 105 I HA 0.201 nan 4.170 nan 0.000 0.291 105 I C -2.068 173.666 176.117 -0.638 0.000 1.004 105 I CA -2.825 58.166 61.300 -0.514 0.000 1.311 105 I CB 0.512 38.264 38.000 -0.413 0.000 1.401 105 I HN -0.419 6.952 8.210 -1.319 0.047 0.491 106 P HA 0.226 nan 4.420 nan 0.000 0.277 106 P C -2.699 174.381 177.300 -0.366 0.000 1.240 106 P CA -2.024 60.428 63.100 -1.081 0.000 0.798 106 P CB -0.077 31.195 31.700 -0.713 0.000 0.979 107 P HA 0.104 nan 4.420 nan 0.000 0.276 107 P C -1.263 175.996 177.300 -0.068 0.000 1.244 107 P CA -0.657 62.427 63.100 -0.027 0.000 0.801 107 P CB 0.953 32.706 31.700 0.089 0.000 1.006 108 c N 1.078 119.634 118.600 -0.074 0.000 2.463 108 c HA 0.141 nan 4.570 nan 0.000 0.380 108 c C 0.971 174.761 174.090 -0.499 0.000 1.264 108 c CA -1.574 54.667 56.329 -0.147 0.000 2.161 108 c CB 1.403 43.905 42.510 -0.014 0.000 2.515 108 c HN 0.033 8.273 8.230 0.016 0.000 0.565 109 E N 6.317 126.257 120.200 -0.433 0.000 2.322 109 E HA -0.092 nan 4.350 nan 0.000 0.195 109 E C 0.346 176.556 176.600 -0.650 0.000 1.198 109 E CA -0.067 55.941 56.400 -0.653 0.000 1.132 109 E CB -2.339 27.234 29.700 -0.213 0.000 1.213 109 E HN 0.579 8.797 8.360 -0.238 0.000 0.450 110 H N -2.852 115.871 119.070 -0.580 0.000 2.489 110 H HA -0.353 nan 4.556 nan 0.000 0.295 110 H C 0.970 176.179 175.328 -0.198 0.000 1.082 110 H CA 2.395 58.254 56.048 -0.314 0.000 1.295 110 H CB -0.388 29.224 29.762 -0.251 0.000 1.380 110 H HN -0.213 7.450 8.280 -0.791 0.143 0.548 111 H N -1.788 117.162 119.070 -0.200 0.000 2.261 111 H HA -0.409 nan 4.556 nan 0.000 0.290 111 H C 1.159 176.497 175.328 0.018 0.000 1.081 111 H CA 2.681 58.703 56.048 -0.044 0.000 1.196 111 H CB 0.027 29.714 29.762 -0.125 0.000 1.350 111 H HN -0.308 6.842 8.280 -1.790 0.056 0.498 112 V N -8.001 111.974 119.914 0.101 0.000 3.374 112 V HA 0.203 nan 4.120 nan 0.000 0.486 112 V C -1.662 174.445 176.094 0.022 0.000 1.595 112 V CA -1.185 61.148 62.300 0.056 0.000 1.863 112 V CB -0.888 30.971 31.823 0.061 0.000 1.242 112 V HN -0.588 7.646 8.190 0.074 0.000 0.631 113 N N 0.341 119.039 118.700 -0.003 0.000 2.732 113 N HA 0.203 nan 4.740 nan 0.000 0.259 113 N C -1.527 173.973 175.510 -0.016 0.000 1.402 113 N CA -0.117 52.930 53.050 -0.006 0.000 0.829 113 N CB 2.937 41.423 38.487 -0.001 0.000 1.495 113 N HN -0.811 7.554 8.380 -0.025 0.000 0.511 114 G N -3.409 105.384 108.800 -0.011 0.000 3.979 114 G HA2 0.228 nan 3.960 nan 0.000 0.287 114 G HA3 0.228 nan 3.960 nan 0.000 0.287 114 G C -0.433 174.460 174.900 -0.011 0.000 1.011 114 G CA -0.652 44.441 45.100 -0.013 0.000 0.818 114 G HN 0.035 8.321 8.290 -0.007 0.000 0.470 115 S N 0.368 116.063 115.700 -0.010 0.000 2.461 115 S HA -0.087 nan 4.470 nan 0.000 0.228 115 S C 0.410 175.004 174.600 -0.010 0.000 1.005 115 S CA 1.217 59.412 58.200 -0.008 0.000 0.942 115 S CB 0.337 63.534 63.200 -0.004 0.000 0.776 115 S HN -0.364 7.940 8.310 -0.009 0.000 0.514 116 R N 1.428 121.918 120.500 -0.016 0.000 2.797 116 R HA 0.411 nan 4.340 nan 0.000 0.251 116 R C -2.558 173.728 176.300 -0.023 0.000 1.107 116 R CA -2.663 53.426 56.100 -0.019 0.000 1.084 116 R CB 0.228 30.513 30.300 -0.024 0.000 1.205 116 R HN -0.699 7.522 8.270 -0.017 0.039 0.515 117 P HA 0.211 nan 4.420 nan 0.000 0.280 117 P C -2.324 174.956 177.300 -0.034 0.000 1.272 117 P CA -1.902 61.182 63.100 -0.026 0.000 0.819 117 P CB 0.163 31.849 31.700 -0.022 0.000 1.122 118 P HA -0.034 nan 4.420 nan 0.000 0.257 118 P C -0.844 176.428 177.300 -0.046 0.000 1.227 118 P CA -0.135 62.941 63.100 -0.041 0.000 0.981 118 P CB -0.834 30.843 31.700 -0.037 0.000 1.044 119 c N 2.766 121.334 118.600 -0.053 0.000 2.972 119 c HA -0.209 nan 4.570 nan 0.000 0.405 119 c C 0.551 174.607 174.090 -0.057 0.000 1.246 119 c CA -1.475 54.821 56.329 -0.055 0.000 1.236 119 c CB -3.296 39.176 42.510 -0.063 0.000 2.042 119 c HN 0.127 8.322 8.230 -0.058 0.000 0.608 120 T N 0.512 115.036 114.554 -0.051 0.000 2.934 120 T HA -0.142 nan 4.350 nan 0.000 0.321 120 T C 1.433 176.101 174.700 -0.053 0.000 1.080 120 T CA -0.118 61.951 62.100 -0.051 0.000 1.132 120 T CB 1.181 70.025 68.868 -0.040 0.000 1.039 120 T HN -0.290 7.898 8.240 -0.045 0.025 0.543 121 G N 1.678 110.442 108.800 -0.059 0.000 2.535 121 G HA2 -0.223 nan 3.960 nan 0.000 0.218 121 G HA3 -0.223 nan 3.960 nan 0.000 0.218 121 G C -0.273 174.606 174.900 -0.035 0.000 1.122 121 G CA 0.105 45.172 45.100 -0.055 0.000 0.769 121 G HN 0.024 8.335 8.290 -0.063 -0.059 0.549 122 E N 1.119 121.300 120.200 -0.032 0.000 2.534 122 E HA -0.203 nan 4.350 nan 0.000 0.264 122 E C -0.666 175.922 176.600 -0.020 0.000 0.981 122 E CA 1.384 57.770 56.400 -0.023 0.000 0.948 122 E CB 0.549 30.235 29.700 -0.023 0.000 0.934 122 E HN -0.858 7.405 8.360 -0.036 0.075 0.459 123 G N 2.930 111.723 108.800 -0.013 0.000 2.377 123 G HA2 -0.034 nan 3.960 nan 0.000 0.297 123 G HA3 -0.034 nan 3.960 nan 0.000 0.297 123 G C -2.514 172.385 174.900 -0.003 0.000 1.547 123 G CA -0.336 44.757 45.100 -0.012 0.000 0.833 123 G HN -0.240 8.044 8.290 -0.010 0.000 0.583 124 D N -0.918 119.478 120.400 -0.006 0.000 2.342 124 D HA 0.312 nan 4.640 nan 0.000 0.243 124 D C -0.740 175.563 176.300 0.005 0.000 1.019 124 D CA -1.128 52.873 54.000 0.001 0.000 0.864 124 D CB 1.772 42.570 40.800 -0.004 0.000 1.315 124 D HN -0.089 8.271 8.370 -0.015 0.000 0.468 125 T N 3.824 118.390 114.554 0.020 0.000 2.784 125 T HA 0.210 nan 4.350 nan 0.000 0.291 125 T C -1.570 173.136 174.700 0.009 0.000 0.942 125 T CA -1.018 61.100 62.100 0.029 0.000 1.161 125 T CB -0.157 68.742 68.868 0.052 0.000 0.885 125 T HN 0.219 8.472 8.240 0.021 0.000 0.534 126 P HA -0.025 nan 4.420 nan 0.000 0.271 126 P C -1.871 175.426 177.300 -0.005 0.000 1.233 126 P CA -0.324 62.764 63.100 -0.021 0.000 0.789 126 P CB 0.631 32.298 31.700 -0.055 0.000 0.951 127 K N -2.752 117.645 120.400 -0.004 0.000 2.144 127 K HA 0.123 nan 4.320 nan 0.000 0.270 127 K C -0.166 176.440 176.600 0.009 0.000 1.005 127 K CA -1.130 55.160 56.287 0.004 0.000 0.932 127 K CB 0.934 33.435 32.500 0.002 0.000 1.021 127 K HN -0.212 8.032 8.250 -0.009 0.000 0.462 128 c N 4.083 122.692 118.600 0.016 0.000 2.709 128 c HA -0.015 nan 4.570 nan 0.000 0.388 128 c C -0.355 173.733 174.090 -0.002 0.000 1.307 128 c CA 0.198 56.543 56.329 0.026 0.000 1.466 128 c CB -1.979 40.555 42.510 0.040 0.000 2.218 128 c HN 0.708 8.949 8.230 0.018 0.000 0.599 129 S N 8.357 124.055 115.700 -0.002 0.000 2.488 129 S HA 0.099 nan 4.470 nan 0.000 0.310 129 S C -1.037 173.482 174.600 -0.134 0.000 1.093 129 S CA -0.977 57.196 58.200 -0.044 0.000 1.129 129 S CB 0.818 64.012 63.200 -0.009 0.000 0.989 129 S HN 0.034 8.361 8.310 0.028 0.000 0.479 130 K N 7.515 127.712 120.400 -0.338 0.000 2.408 130 K HA -0.101 nan 4.320 nan 0.000 0.231 130 K C -1.461 174.724 176.600 -0.693 0.000 1.261 130 K CA -0.074 55.611 56.287 -1.003 0.000 1.193 130 K CB -2.019 30.012 32.500 -0.781 0.000 1.431 130 K HN 0.551 8.663 8.250 -0.231 0.000 0.243 131 I N -2.167 118.245 120.570 -0.263 0.000 2.715 131 I HA 0.025 nan 4.170 nan 0.000 0.288 131 I C -2.466 173.767 176.117 0.193 0.000 1.371 131 I CA -0.688 60.623 61.300 0.019 0.000 1.056 131 I CB 1.920 39.911 38.000 -0.015 0.000 1.339 131 I HN -0.207 7.895 8.210 -0.107 0.044 0.425 132 c N 7.260 126.017 118.600 0.261 0.000 2.656 132 c HA 0.096 nan 4.570 nan 0.000 0.391 132 c C -0.162 174.049 174.090 0.202 0.000 1.300 132 c CA -1.201 55.297 56.329 0.281 0.000 2.302 132 c CB 0.216 42.988 42.510 0.437 0.000 2.655 132 c HN 0.158 8.541 8.230 0.256 0.000 0.656 133 E N 4.013 124.322 120.200 0.181 0.000 2.442 133 E HA 0.057 nan 4.350 nan 0.000 0.262 133 E C -1.430 175.261 176.600 0.151 0.000 1.004 133 E CA -0.701 55.782 56.400 0.138 0.000 0.928 133 E CB 0.726 30.495 29.700 0.115 0.000 0.937 133 E HN 0.094 8.547 8.360 0.156 0.000 0.446 134 P HA -0.056 nan 4.420 nan 0.000 0.268 134 P C -0.547 176.799 177.300 0.076 0.000 1.208 134 P CA 1.253 64.396 63.100 0.072 0.000 0.777 134 P CB 0.152 31.876 31.700 0.041 0.000 0.875 135 G N 0.434 109.267 108.800 0.055 0.000 2.396 135 G HA2 -0.307 nan 3.960 nan 0.000 0.242 135 G HA3 -0.307 nan 3.960 nan 0.000 0.242 135 G C -0.607 174.340 174.900 0.079 0.000 1.069 135 G CA -0.336 44.791 45.100 0.045 0.000 0.633 135 G HN 0.208 8.523 8.290 0.041 0.000 0.517 136 Y N 3.097 123.406 120.300 0.014 0.000 2.425 136 Y HA -0.143 nan 4.550 nan 0.000 0.331 136 Y C -1.754 174.160 175.900 0.023 0.000 1.157 136 Y CA 1.098 59.211 58.100 0.022 0.000 1.372 136 Y CB 0.857 39.338 38.460 0.035 0.000 1.253 136 Y HN -0.374 7.937 8.280 0.228 0.105 0.536 137 S N 6.958 122.047 115.700 -1.018 0.000 2.540 137 S HA 0.352 nan 4.470 nan 0.000 0.275 137 S C -2.487 171.522 174.600 -0.985 0.000 1.123 137 S CA -1.839 55.922 58.200 -0.732 0.000 0.907 137 S CB 1.910 64.918 63.200 -0.319 0.000 1.081 137 S HN -0.123 7.500 8.310 -1.145 0.000 0.476 138 P HA 0.184 nan 4.420 nan 0.000 0.300 138 P C -1.317 175.858 177.300 -0.209 0.000 1.294 138 P CA -0.080 62.848 63.100 -0.287 0.000 0.757 138 P CB 0.645 32.264 31.700 -0.135 0.000 1.377 139 T N -5.152 109.369 114.554 -0.054 0.000 2.922 139 T HA 0.233 nan 4.350 nan 0.000 0.285 139 T C 1.389 176.168 174.700 0.132 0.000 1.005 139 T CA -1.351 60.779 62.100 0.049 0.000 1.061 139 T CB 2.008 70.911 68.868 0.059 0.000 1.007 139 T HN -0.014 8.498 8.240 -0.045 -0.299 0.502 140 Y N 5.664 126.006 120.300 0.069 0.000 2.062 140 Y HA -0.545 nan 4.550 nan 0.000 0.276 140 Y C 0.847 176.778 175.900 0.051 0.000 1.189 140 Y CA 4.328 62.478 58.100 0.082 0.000 1.130 140 Y CB -0.103 38.399 38.460 0.071 0.000 0.959 140 Y HN 0.499 8.959 8.280 0.300 0.000 0.499 141 K N -3.183 117.434 120.400 0.362 0.000 2.147 141 K HA -0.405 nan 4.320 nan 0.000 0.205 141 K C 1.222 177.861 176.600 0.064 0.000 1.049 141 K CA 3.059 59.475 56.287 0.216 0.000 0.936 141 K CB -0.664 31.965 32.500 0.216 0.000 0.722 141 K HN 0.123 8.622 8.250 0.415 0.000 0.446 142 Q N -3.681 116.142 119.800 0.040 0.000 2.365 142 Q HA -0.103 nan 4.340 nan 0.000 0.203 142 Q C 0.712 176.671 176.000 -0.068 0.000 0.929 142 Q CA 1.282 57.081 55.803 -0.005 0.000 0.948 142 Q CB -0.124 28.609 28.738 -0.009 0.000 1.043 142 Q HN -0.667 7.501 8.270 0.070 0.144 0.505 143 D N -1.317 119.015 120.400 -0.113 0.000 2.454 143 D HA 0.075 nan 4.640 nan 0.000 0.214 143 D C -0.743 175.339 176.300 -0.363 0.000 1.088 143 D CA 0.301 54.195 54.000 -0.178 0.000 0.855 143 D CB 1.380 42.161 40.800 -0.033 0.000 1.025 143 D HN -0.245 7.847 8.370 -0.103 0.216 0.502 144 K N -0.141 120.043 120.400 -0.361 0.000 2.453 144 K HA -0.175 nan 4.320 nan 0.000 0.280 144 K C -0.338 175.856 176.600 -0.677 0.000 1.045 144 K CA 0.868 56.859 56.287 -0.495 0.000 1.059 144 K CB -0.014 32.163 32.500 -0.537 0.000 0.901 144 K HN -0.712 7.373 8.250 -0.275 0.000 0.475 145 H N 6.101 124.941 119.070 -0.384 0.000 2.467 145 H HA 0.271 nan 4.556 nan 0.000 0.326 145 H C -1.087 174.043 175.328 -0.329 0.000 1.094 145 H CA -0.929 55.018 56.048 -0.168 0.000 1.253 145 H CB 1.648 31.463 29.762 0.089 0.000 1.439 145 H HN 0.594 8.678 8.280 -0.118 0.125 0.479 146 Y N 1.255 121.559 120.300 0.006 0.000 2.534 146 Y HA 0.237 nan 4.550 nan 0.000 0.329 146 Y C -0.611 174.741 175.900 -0.914 0.000 1.154 146 Y CA -1.913 55.940 58.100 -0.412 0.000 1.192 146 Y CB 2.067 40.322 38.460 -0.340 0.000 1.275 146 Y HN 0.427 8.864 8.280 0.261 0.000 0.491 147 G N -1.936 105.923 108.800 -1.569 0.000 2.552 147 G HA2 0.411 nan 3.960 nan 0.000 0.324 147 G HA3 0.411 nan 3.960 nan 0.000 0.324 147 G C -0.547 173.922 174.900 -0.718 0.000 1.217 147 G CA -1.792 42.134 45.100 -1.957 0.000 0.989 147 G HN -0.348 7.179 8.290 -1.273 0.000 0.490 148 Y N 2.254 122.323 120.300 -0.384 0.000 2.177 148 Y HA -0.140 nan 4.550 nan 0.000 0.291 148 Y C -0.371 175.484 175.900 -0.075 0.000 1.117 148 Y CA 2.710 60.728 58.100 -0.136 0.000 1.114 148 Y CB 1.445 39.892 38.460 -0.021 0.000 1.017 148 Y HN 0.834 8.888 8.280 -0.209 0.100 0.505 149 N N -4.780 114.057 118.700 0.228 0.000 3.106 149 N HA 0.059 nan 4.740 nan 0.000 0.253 149 N C -2.558 173.059 175.510 0.177 0.000 1.506 149 N CA -1.151 52.012 53.050 0.188 0.000 0.876 149 N CB 2.193 40.808 38.487 0.214 0.000 1.452 149 N HN -0.765 7.765 8.380 0.250 0.000 0.542 150 S N -0.428 115.355 115.700 0.138 0.000 2.594 150 S HA 0.232 nan 4.470 nan 0.000 0.296 150 S C -2.000 172.608 174.600 0.013 0.000 1.124 150 S CA -0.961 57.263 58.200 0.039 0.000 1.011 150 S CB 1.374 64.682 63.200 0.180 0.000 1.016 150 S HN -0.509 7.887 8.310 0.143 0.000 0.485 151 Y N 0.530 120.787 120.300 -0.072 0.000 2.605 151 Y HA 0.347 nan 4.550 nan 0.000 0.343 151 Y C -2.020 173.807 175.900 -0.122 0.000 1.036 151 Y CA -2.780 55.276 58.100 -0.074 0.000 1.065 151 Y CB 2.057 40.480 38.460 -0.062 0.000 1.288 151 Y HN 0.942 8.782 8.280 -0.734 0.000 0.481 152 S N -0.838 114.968 115.700 0.177 0.000 2.608 152 S HA 0.411 nan 4.470 nan 0.000 0.291 152 S C -1.557 173.140 174.600 0.161 0.000 1.146 152 S CA -2.124 56.127 58.200 0.084 0.000 1.043 152 S CB 1.548 64.777 63.200 0.048 0.000 1.037 152 S HN -0.041 8.469 8.310 0.193 -0.083 0.520 153 V N 3.124 123.095 119.914 0.096 0.000 2.612 153 V HA 0.119 nan 4.120 nan 0.000 0.301 153 V C -0.435 175.681 176.094 0.035 0.000 1.046 153 V CA -1.468 60.880 62.300 0.080 0.000 0.946 153 V CB 1.519 33.379 31.823 0.061 0.000 1.003 153 V HN 0.400 8.512 8.190 0.037 0.100 0.459 154 S N 2.979 118.691 115.700 0.021 0.000 2.576 154 S HA -0.132 nan 4.470 nan 0.000 0.272 154 S C 0.130 174.746 174.600 0.027 0.000 1.352 154 S CA 0.179 58.389 58.200 0.017 0.000 1.021 154 S CB 1.362 64.565 63.200 0.006 0.000 0.887 154 S HN -0.096 8.221 8.310 0.011 0.000 0.542 155 N N 3.500 122.219 118.700 0.032 0.000 2.652 155 N HA -0.001 nan 4.740 nan 0.000 0.259 155 N C -1.592 173.952 175.510 0.055 0.000 1.240 155 N CA 0.043 53.121 53.050 0.047 0.000 0.951 155 N CB -0.219 38.295 38.487 0.045 0.000 1.281 155 N HN 0.396 8.792 8.380 0.026 0.000 0.507 156 S N -0.671 115.060 115.700 0.052 0.000 2.561 156 S HA 0.296 nan 4.470 nan 0.000 0.303 156 S C 0.212 174.859 174.600 0.077 0.000 1.110 156 S CA -2.580 55.649 58.200 0.049 0.000 1.034 156 S CB 1.640 64.852 63.200 0.019 0.000 1.010 156 S HN -0.598 7.633 8.310 0.045 0.106 0.482 157 E N 7.831 128.092 120.200 0.102 0.000 2.049 157 E HA -0.405 nan 4.350 nan 0.000 0.198 157 E C 1.460 178.091 176.600 0.052 0.000 1.007 157 E CA 3.478 59.982 56.400 0.172 0.000 0.809 157 E CB -0.502 29.226 29.700 0.046 0.000 0.749 157 E HN 0.854 9.262 8.360 0.080 0.000 0.450 158 K N -1.317 119.043 120.400 -0.066 0.000 2.103 158 K HA -0.337 nan 4.320 nan 0.000 0.207 158 K C 2.543 179.098 176.600 -0.075 0.000 1.048 158 K CA 3.156 59.364 56.287 -0.132 0.000 0.930 158 K CB -0.720 31.710 32.500 -0.117 0.000 0.716 158 K HN -0.115 8.102 8.250 -0.055 0.000 0.444 159 D N -0.505 119.882 120.400 -0.020 0.000 2.117 159 D HA -0.241 nan 4.640 nan 0.000 0.197 159 D C 2.122 178.434 176.300 0.020 0.000 0.987 159 D CA 3.449 57.447 54.000 -0.003 0.000 0.829 159 D CB -0.238 40.563 40.800 0.002 0.000 0.961 159 D HN -0.598 7.767 8.370 -0.009 0.000 0.460 160 I N 0.012 120.609 120.570 0.046 0.000 2.202 160 I HA -0.503 nan 4.170 nan 0.000 0.242 160 I C 1.858 178.028 176.117 0.089 0.000 1.091 160 I CA 3.254 64.587 61.300 0.056 0.000 1.368 160 I CB -0.195 37.817 38.000 0.020 0.000 1.058 160 I HN -0.946 7.211 8.210 0.060 0.089 0.410 161 M N -1.350 118.259 119.600 0.014 0.000 2.202 161 M HA -0.477 nan 4.480 nan 0.000 0.262 161 M C 2.252 178.529 176.300 -0.038 0.000 1.063 161 M CA 4.008 59.099 55.300 -0.348 0.000 1.097 161 M CB -0.493 31.518 32.600 -0.981 0.000 1.382 161 M HN 0.208 8.440 8.290 0.023 0.071 0.413 162 A N -0.948 121.880 122.820 0.013 0.000 1.897 162 A HA -0.234 nan 4.320 nan 0.000 0.215 162 A C 2.088 179.774 177.584 0.171 0.000 1.181 162 A CA 3.222 55.327 52.037 0.113 0.000 0.620 162 A CB -1.092 17.940 19.000 0.053 0.000 0.821 162 A HN -0.009 8.007 8.150 -0.032 0.115 0.443 163 E N -0.595 119.689 120.200 0.139 0.000 2.051 163 E HA -0.270 nan 4.350 nan 0.000 0.192 163 E C 2.606 179.343 176.600 0.229 0.000 0.991 163 E CA 2.632 59.132 56.400 0.166 0.000 0.799 163 E CB -0.146 29.639 29.700 0.143 0.000 0.748 163 E HN -0.312 8.017 8.360 0.102 0.092 0.449 164 I N -1.263 119.460 120.570 0.256 0.000 2.286 164 I HA -0.419 nan 4.170 nan 0.000 0.248 164 I C 1.744 178.076 176.117 0.358 0.000 1.115 164 I CA 3.649 65.151 61.300 0.336 0.000 1.392 164 I CB -0.147 38.102 38.000 0.415 0.000 1.065 164 I HN 0.006 8.352 8.210 0.226 0.000 0.418 165 Y N -0.056 120.297 120.300 0.088 0.000 2.242 165 Y HA -0.275 nan 4.550 nan 0.000 0.291 165 Y C 0.685 176.698 175.900 0.187 0.000 1.137 165 Y CA 2.658 60.717 58.100 -0.069 0.000 1.181 165 Y CB 0.543 38.958 38.460 -0.075 0.000 0.989 165 Y HN -0.470 7.947 8.280 0.362 0.080 0.527 166 K N -4.803 115.681 120.400 0.141 0.000 2.360 166 K HA 0.015 nan 4.320 nan 0.000 0.196 166 K C 0.716 177.478 176.600 0.270 0.000 1.049 166 K CA 0.874 57.217 56.287 0.093 0.000 1.049 166 K CB 1.355 33.897 32.500 0.071 0.000 0.881 166 K HN -0.289 8.101 8.250 0.233 0.000 0.542 167 N N -2.851 116.043 118.700 0.322 0.000 2.612 167 N HA 0.172 nan 4.740 nan 0.000 0.224 167 N C -0.292 175.282 175.510 0.107 0.000 1.051 167 N CA 0.808 54.081 53.050 0.372 0.000 0.889 167 N CB 3.025 41.733 38.487 0.368 0.000 1.449 167 N HN -0.205 8.361 8.380 0.309 0.000 0.442 168 G N -0.463 108.459 108.800 0.203 0.000 2.339 168 G HA2 -0.077 nan 3.960 nan 0.000 0.381 168 G HA3 -0.077 nan 3.960 nan 0.000 0.381 168 G C -3.278 171.749 174.900 0.211 0.000 1.400 168 G CA -0.411 44.744 45.100 0.092 0.000 1.002 168 G HN -0.752 7.730 8.290 0.318 0.000 0.633 169 P HA 0.056 nan 4.420 nan 0.000 0.269 169 P C -1.299 176.093 177.300 0.153 0.000 1.200 169 P CA 0.539 63.764 63.100 0.209 0.000 0.779 169 P CB 0.038 31.845 31.700 0.178 0.000 0.841 170 V N -7.050 112.934 119.914 0.118 0.000 3.040 170 V HA 0.759 nan 4.120 nan 0.000 0.312 170 V C -1.971 174.181 176.094 0.096 0.000 1.115 170 V CA -2.999 59.351 62.300 0.083 0.000 0.998 170 V CB 3.654 35.476 31.823 -0.001 0.000 1.042 170 V HN 0.226 8.480 8.190 0.107 0.000 0.433 171 E N 1.265 121.564 120.200 0.166 0.000 2.227 171 E HA 0.467 nan 4.350 nan 0.000 0.282 171 E C -0.954 175.691 176.600 0.075 0.000 1.015 171 E CA -1.412 55.092 56.400 0.173 0.000 0.823 171 E CB 2.892 32.828 29.700 0.394 0.000 1.081 171 E HN -0.270 8.190 8.360 0.166 0.000 0.396 172 G N 3.421 112.246 108.800 0.042 0.000 3.119 172 G HA2 0.516 nan 3.960 nan 0.000 0.206 172 G HA3 0.516 nan 3.960 nan 0.000 0.206 172 G C -2.576 172.356 174.900 0.054 0.000 1.313 172 G CA -1.738 43.379 45.100 0.028 0.000 1.010 172 G HN 0.580 8.781 8.290 0.038 0.113 0.578 173 A N -1.416 121.456 122.820 0.087 0.000 2.555 173 A HA 0.714 nan 4.320 nan 0.000 0.297 173 A C -2.472 175.217 177.584 0.176 0.000 1.060 173 A CA 0.159 52.233 52.037 0.062 0.000 0.710 173 A CB 2.504 21.521 19.000 0.028 0.000 1.282 173 A HN -0.064 8.147 8.150 0.102 0.000 0.399 174 F N -1.040 118.885 119.950 -0.041 0.000 2.686 174 F HA 0.629 nan 4.527 nan 0.000 0.311 174 F C -2.824 172.922 175.800 -0.089 0.000 1.128 174 F CA -1.586 56.395 58.000 -0.032 0.000 0.946 174 F CB 2.750 41.758 39.000 0.013 0.000 1.336 174 F HN 0.084 8.251 8.300 -0.221 0.000 0.457 175 S N -0.044 115.655 115.700 -0.002 0.000 2.537 175 S HA 0.507 nan 4.470 nan 0.000 0.275 175 S C -0.197 174.228 174.600 -0.292 0.000 1.272 175 S CA -0.095 57.954 58.200 -0.253 0.000 1.050 175 S CB 0.728 63.800 63.200 -0.213 0.000 0.961 175 S HN 0.246 8.598 8.310 0.246 0.106 0.496 176 V N 5.776 125.393 119.914 -0.495 0.000 2.407 176 V HA 0.241 nan 4.120 nan 0.000 0.278 176 V C -1.471 174.470 176.094 -0.254 0.000 1.037 176 V CA -0.429 61.656 62.300 -0.358 0.000 0.900 176 V CB 0.573 32.153 31.823 -0.405 0.000 0.983 176 V HN 0.936 8.721 8.190 -0.500 0.105 0.459 177 Y N 5.178 125.504 120.300 0.043 0.000 2.549 177 Y HA 0.340 nan 4.550 nan 0.000 0.339 177 Y C 0.979 177.007 175.900 0.212 0.000 1.053 177 Y CA -1.558 56.581 58.100 0.065 0.000 1.105 177 Y CB 3.489 41.898 38.460 -0.086 0.000 1.258 177 Y HN 0.100 8.590 8.280 0.350 0.000 0.478 178 S N 2.390 118.296 115.700 0.344 0.000 2.402 178 S HA -0.439 nan 4.470 nan 0.000 0.233 178 S C 2.158 176.949 174.600 0.320 0.000 1.030 178 S CA 3.225 61.587 58.200 0.270 0.000 1.003 178 S CB -0.076 63.237 63.200 0.188 0.000 0.813 178 S HN 0.357 8.865 8.310 0.330 0.000 0.477 179 D N 1.609 122.255 120.400 0.410 0.000 2.144 179 D HA -0.321 nan 4.640 nan 0.000 0.199 179 D C 1.681 178.252 176.300 0.453 0.000 0.984 179 D CA 2.140 56.383 54.000 0.406 0.000 0.834 179 D CB -1.090 39.979 40.800 0.449 0.000 0.955 179 D HN -0.479 8.150 8.370 0.471 0.023 0.465 180 F N 1.440 121.619 119.950 0.382 0.000 2.202 180 F HA -0.324 nan 4.527 nan 0.000 0.301 180 F C 1.410 177.370 175.800 0.267 0.000 1.082 180 F CA 2.908 60.975 58.000 0.112 0.000 1.313 180 F CB 0.147 39.104 39.000 -0.072 0.000 1.024 180 F HN -0.689 8.031 8.300 0.726 0.016 0.495 181 L N -2.025 119.423 121.223 0.375 0.000 2.127 181 L HA -0.390 nan 4.340 nan 0.000 0.211 181 L C 1.297 178.308 176.870 0.235 0.000 1.089 181 L CA 2.716 57.744 54.840 0.313 0.000 0.757 181 L CB -0.256 41.905 42.059 0.171 0.000 0.899 181 L HN -0.631 7.739 8.230 0.441 0.124 0.434 182 L N -5.427 115.878 121.223 0.136 0.000 2.591 182 L HA -0.180 nan 4.340 nan 0.000 0.228 182 L C -0.530 176.307 176.870 -0.055 0.000 1.133 182 L CA -0.723 54.143 54.840 0.044 0.000 0.880 182 L CB -0.773 41.330 42.059 0.073 0.000 1.033 182 L HN -0.471 7.707 8.230 0.179 0.159 0.450 183 Y N -0.305 119.837 120.300 -0.263 0.000 2.721 183 Y HA -0.471 nan 4.550 nan 0.000 0.329 183 Y C -1.866 173.745 175.900 -0.481 0.000 1.211 183 Y CA 2.009 59.893 58.100 -0.360 0.000 1.512 183 Y CB 0.265 38.427 38.460 -0.497 0.000 1.249 183 Y HN -0.546 7.547 8.280 -0.024 0.172 0.549 184 K N 4.793 124.647 120.400 -0.912 0.000 2.354 184 K HA 0.138 nan 4.320 nan 0.000 0.210 184 K C -1.131 174.807 176.600 -1.103 0.000 1.184 184 K CA -0.610 55.196 56.287 -0.803 0.000 0.880 184 K CB 2.253 34.501 32.500 -0.421 0.000 1.328 184 K HN -0.130 7.676 8.250 -0.741 0.000 0.466 185 S N -3.609 111.501 115.700 -0.984 0.000 2.615 185 S HA 0.090 nan 4.470 nan 0.000 0.269 185 S C -1.600 172.859 174.600 -0.236 0.000 1.161 185 S CA -0.560 57.250 58.200 -0.650 0.000 0.817 185 S CB 2.982 65.999 63.200 -0.304 0.000 1.131 185 S HN -0.615 7.269 8.310 -0.710 0.000 0.467 186 G N -1.039 107.760 108.800 -0.001 0.000 2.568 186 G HA2 -0.314 nan 3.960 nan 0.000 0.222 186 G HA3 -0.314 nan 3.960 nan 0.000 0.222 186 G C -2.283 172.756 174.900 0.233 0.000 1.321 186 G CA -0.523 44.628 45.100 0.085 0.000 0.893 186 G HN -0.201 8.080 8.290 -0.015 0.000 0.569 187 V N 2.489 122.506 119.914 0.172 0.000 2.350 187 V HA 0.376 nan 4.120 nan 0.000 0.276 187 V C -0.733 175.525 176.094 0.274 0.000 1.028 187 V CA -1.580 60.837 62.300 0.195 0.000 0.860 187 V CB -0.507 31.403 31.823 0.145 0.000 0.990 187 V HN -0.391 7.874 8.190 0.124 0.000 0.453 188 Y N 8.344 128.765 120.300 0.202 0.000 2.480 188 Y HA -0.159 nan 4.550 nan 0.000 0.338 188 Y C -2.130 173.839 175.900 0.115 0.000 1.220 188 Y CA 0.870 59.100 58.100 0.217 0.000 1.430 188 Y CB 1.632 40.242 38.460 0.249 0.000 1.311 188 Y HN 0.476 8.894 8.280 0.415 0.112 0.575 189 Q N 4.717 124.179 119.800 -0.563 0.000 2.295 189 Q HA 0.072 nan 4.340 nan 0.000 0.268 189 Q C -1.931 173.664 176.000 -0.676 0.000 1.010 189 Q CA -1.257 54.148 55.803 -0.664 0.000 0.856 189 Q CB 4.540 33.092 28.738 -0.310 0.000 1.349 189 Q HN 0.126 8.185 8.270 -0.351 0.000 0.412 190 H N 3.697 122.514 119.070 -0.421 0.000 2.803 190 H HA 0.015 nan 4.556 nan 0.000 0.330 190 H C -0.999 174.284 175.328 -0.076 0.000 1.057 190 H CA 1.361 57.316 56.048 -0.156 0.000 1.458 190 H CB 0.271 30.016 29.762 -0.028 0.000 1.470 190 H HN 0.403 8.768 8.280 0.142 0.000 0.560 191 V N 7.297 127.002 119.914 -0.348 0.000 3.097 191 V HA 0.076 nan 4.120 nan 0.000 0.223 191 V C -0.596 175.230 176.094 -0.448 0.000 1.199 191 V CA 1.948 64.041 62.300 -0.346 0.000 1.260 191 V CB 1.232 33.000 31.823 -0.092 0.000 1.155 191 V HN 0.443 9.059 8.190 0.027 -0.410 0.509 192 T N -2.781 111.691 114.554 -0.137 0.000 2.591 192 T HA 0.240 nan 4.350 nan 0.000 0.274 192 T C -1.068 173.786 174.700 0.257 0.000 0.945 192 T CA -1.455 60.649 62.100 0.006 0.000 1.087 192 T CB 2.246 71.131 68.868 0.030 0.000 1.416 192 T HN -0.298 7.963 8.240 0.035 0.000 0.514 193 G N 0.456 109.389 108.800 0.221 0.000 2.757 193 G HA2 -0.356 nan 3.960 nan 0.000 0.638 193 G HA3 -0.356 nan 3.960 nan 0.000 0.638 193 G C -1.899 173.204 174.900 0.339 0.000 1.344 193 G CA -0.205 45.053 45.100 0.264 0.000 0.855 193 G HN -0.153 8.227 8.290 0.150 0.000 0.537 194 E N -0.996 119.382 120.200 0.296 0.000 2.281 194 E HA 0.297 nan 4.350 nan 0.000 0.262 194 E C 0.086 176.801 176.600 0.191 0.000 0.933 194 E CA -2.722 53.851 56.400 0.287 0.000 0.809 194 E CB 1.750 31.540 29.700 0.150 0.000 1.242 194 E HN -0.175 8.324 8.360 0.232 0.000 0.418 195 M N 1.805 121.398 119.600 -0.011 0.000 2.390 195 M HA -0.157 nan 4.480 nan 0.000 0.353 195 M C 0.217 176.414 176.300 -0.171 0.000 1.623 195 M CA 0.929 56.028 55.300 -0.334 0.000 1.065 195 M CB -0.386 31.974 32.600 -0.400 0.000 2.025 195 M HN 0.593 8.923 8.290 0.067 0.000 0.461 196 M N 1.315 120.813 119.600 -0.169 0.000 2.447 196 M HA -0.070 nan 4.480 nan 0.000 0.264 196 M C 0.608 176.819 176.300 -0.148 0.000 1.095 196 M CA -0.354 54.878 55.300 -0.113 0.000 1.125 196 M CB 0.368 32.922 32.600 -0.076 0.000 1.389 196 M HN 0.613 8.661 8.290 -0.210 0.116 0.459 197 G N -4.265 104.404 108.800 -0.219 0.000 2.293 197 G HA2 -0.118 nan 3.960 nan 0.000 0.282 197 G HA3 -0.118 nan 3.960 nan 0.000 0.282 197 G C -2.344 172.403 174.900 -0.255 0.000 1.299 197 G CA -0.799 44.178 45.100 -0.204 0.000 1.018 197 G HN -0.625 7.469 8.290 -0.292 0.021 0.478 198 G N -1.193 107.484 108.800 -0.204 0.000 2.356 198 G HA2 0.496 nan 3.960 nan 0.000 0.298 198 G HA3 0.496 nan 3.960 nan 0.000 0.298 198 G C -2.584 172.194 174.900 -0.203 0.000 1.145 198 G CA -1.218 43.743 45.100 -0.232 0.000 0.850 198 G HN 0.107 8.302 8.290 -0.157 0.000 0.487 199 H N 4.284 123.044 119.070 -0.517 0.000 2.840 199 H HA 0.288 nan 4.556 nan 0.000 0.340 199 H C -1.952 173.133 175.328 -0.404 0.000 1.004 199 H CA -1.461 54.290 56.048 -0.495 0.000 1.288 199 H CB 3.665 33.002 29.762 -0.709 0.000 1.607 199 H HN 0.275 8.236 8.280 -0.532 0.000 0.522 200 A N 6.435 128.946 122.820 -0.514 0.000 2.304 200 A HA 0.340 nan 4.320 nan 0.000 0.271 200 A C -1.665 175.634 177.584 -0.476 0.000 1.091 200 A CA -0.609 51.235 52.037 -0.322 0.000 0.812 200 A CB 1.345 20.273 19.000 -0.120 0.000 1.056 200 A HN -0.155 7.735 8.150 -0.433 0.000 0.489 201 I N -6.994 113.474 120.570 -0.170 0.000 3.334 201 I HA 0.404 nan 4.170 nan 0.000 0.316 201 I C -1.936 174.165 176.117 -0.027 0.000 1.251 201 I CA -2.362 58.879 61.300 -0.099 0.000 0.929 201 I CB 2.990 41.065 38.000 0.124 0.000 1.317 201 I HN -0.633 7.539 8.210 -0.063 0.000 0.479 202 R N 1.013 121.498 120.500 -0.024 0.000 2.310 202 R HA 0.541 nan 4.340 nan 0.000 0.316 202 R C -1.126 175.180 176.300 0.009 0.000 1.004 202 R CA -1.436 54.664 56.100 -0.000 0.000 0.900 202 R CB 1.581 31.874 30.300 -0.012 0.000 1.152 202 R HN -0.195 8.056 8.270 -0.033 0.000 0.513 203 I N 7.028 127.596 120.570 -0.003 0.000 2.529 203 I HA 0.183 nan 4.170 nan 0.000 0.284 203 I C -0.891 175.296 176.117 0.117 0.000 1.082 203 I CA 1.326 62.624 61.300 -0.002 0.000 1.406 203 I CB 0.377 38.265 38.000 -0.188 0.000 1.405 203 I HN 0.435 8.636 8.210 -0.015 0.000 0.548 204 L N -1.158 120.199 121.223 0.223 0.000 3.519 204 L HA 0.650 nan 4.340 nan 0.000 0.323 204 L C -1.471 175.648 176.870 0.416 0.000 1.289 204 L CA -1.050 53.978 54.840 0.313 0.000 1.039 204 L CB 1.395 43.621 42.059 0.278 0.000 1.438 204 L HN 0.852 9.219 8.230 0.228 0.000 0.619 205 G N -2.085 107.017 108.800 0.504 0.000 2.320 205 G HA2 0.344 nan 3.960 nan 0.000 0.296 205 G HA3 0.344 nan 3.960 nan 0.000 0.296 205 G C -2.946 172.387 174.900 0.722 0.000 1.306 205 G CA 0.717 46.140 45.100 0.539 0.000 0.836 205 G HN -0.796 7.793 8.290 0.498 0.000 0.517 206 W N -3.289 118.200 121.300 0.315 0.000 2.989 206 W HA 0.704 nan 4.660 nan 0.000 0.344 206 W C -2.675 173.698 176.519 -0.243 0.000 1.233 206 W CA -1.103 56.240 57.345 -0.003 0.000 1.187 206 W CB 1.849 31.221 29.460 -0.146 0.000 1.443 206 W HN 0.841 8.859 8.180 -0.094 0.106 0.573 207 G N -3.741 104.763 108.800 -0.493 0.000 2.342 207 G HA2 0.010 nan 3.960 nan 0.000 0.297 207 G HA3 0.010 nan 3.960 nan 0.000 0.297 207 G C -3.593 170.794 174.900 -0.854 0.000 1.313 207 G CA 0.229 45.002 45.100 -0.545 0.000 0.830 207 G HN -0.441 7.453 8.290 -0.660 0.000 0.506 208 V N -0.137 119.564 119.914 -0.355 0.000 2.409 208 V HA 0.360 nan 4.120 nan 0.000 0.290 208 V C -1.569 174.604 176.094 0.131 0.000 1.017 208 V CA -0.988 61.230 62.300 -0.137 0.000 0.841 208 V CB 2.201 33.981 31.823 -0.072 0.000 1.003 208 V HN 0.126 8.211 8.190 -0.175 0.000 0.426 209 E N 8.385 128.809 120.200 0.374 0.000 2.092 209 E HA 0.194 nan 4.350 nan 0.000 0.271 209 E C -0.396 176.300 176.600 0.159 0.000 0.919 209 E CA -1.383 55.198 56.400 0.302 0.000 0.760 209 E CB 1.987 31.869 29.700 0.305 0.000 1.106 209 E HN -0.150 8.507 8.360 0.494 0.000 0.408 210 N N 7.796 126.552 118.700 0.093 0.000 2.756 210 N HA -0.312 nan 4.740 nan 0.000 0.248 210 N C -0.043 175.495 175.510 0.047 0.000 1.062 210 N CA 0.226 53.310 53.050 0.056 0.000 0.696 210 N CB -0.438 38.078 38.487 0.050 0.000 0.946 210 N HN 1.005 9.437 8.380 0.087 0.000 0.548 211 G N -6.242 102.582 108.800 0.039 0.000 2.212 211 G HA2 -0.409 nan 3.960 nan 0.000 0.267 211 G HA3 -0.409 nan 3.960 nan 0.000 0.267 211 G C -0.366 174.546 174.900 0.019 0.000 1.002 211 G CA 0.885 45.996 45.100 0.018 0.000 0.729 211 G HN 0.455 8.770 8.290 0.041 0.000 0.517 212 T N 2.943 117.529 114.554 0.053 0.000 2.963 212 T HA 0.331 nan 4.350 nan 0.000 0.343 212 T C -2.275 172.466 174.700 0.068 0.000 1.146 212 T CA -2.442 59.691 62.100 0.055 0.000 1.016 212 T CB 0.836 69.757 68.868 0.088 0.000 1.046 212 T HN -0.557 7.563 8.240 0.088 0.173 0.496 213 P HA 0.110 nan 4.420 nan 0.000 0.266 213 P C -1.398 175.843 177.300 -0.098 0.000 1.195 213 P CA -0.000 63.000 63.100 -0.165 0.000 0.768 213 P CB 0.127 31.691 31.700 -0.226 0.000 0.838 214 Y N -2.847 117.400 120.300 -0.089 0.000 2.644 214 Y HA 0.660 nan 4.550 nan 0.000 0.338 214 Y C -1.846 174.047 175.900 -0.012 0.000 1.119 214 Y CA -2.399 55.681 58.100 -0.033 0.000 1.060 214 Y CB 2.742 41.248 38.460 0.077 0.000 1.294 214 Y HN 0.501 8.379 8.280 -0.669 0.000 0.472 215 W N -1.146 120.392 121.300 0.397 0.000 2.529 215 W HA 0.254 nan 4.660 nan 0.000 0.321 215 W C -1.493 175.211 176.519 0.308 0.000 1.047 215 W CA -1.706 55.824 57.345 0.308 0.000 1.216 215 W CB 3.344 32.915 29.460 0.185 0.000 1.357 215 W HN 0.262 8.781 8.180 0.565 0.000 0.489 216 L N 6.253 127.831 121.223 0.592 0.000 2.295 216 L HA 0.456 nan 4.340 nan 0.000 0.288 216 L C -2.053 174.904 176.870 0.144 0.000 1.079 216 L CA -0.492 54.545 54.840 0.329 0.000 0.830 216 L CB 0.032 42.291 42.059 0.332 0.000 1.200 216 L HN 0.663 9.160 8.230 0.682 0.142 0.438 217 V N 7.704 127.490 119.914 -0.214 0.000 2.555 217 V HA 0.632 nan 4.120 nan 0.000 0.302 217 V C -1.843 173.990 176.094 -0.435 0.000 1.038 217 V CA -2.513 59.541 62.300 -0.410 0.000 0.887 217 V CB 2.854 34.277 31.823 -0.667 0.000 0.991 217 V HN 0.671 8.620 8.190 -0.403 0.000 0.434 218 A N 6.065 128.781 122.820 -0.173 0.000 2.260 218 A HA 0.438 nan 4.320 nan 0.000 0.312 218 A C -1.129 176.387 177.584 -0.114 0.000 1.321 218 A CA -1.315 50.557 52.037 -0.275 0.000 0.928 218 A CB 0.415 19.220 19.000 -0.324 0.000 1.158 218 A HN 0.794 8.778 8.150 -0.095 0.109 0.542 219 N N 5.382 124.092 118.700 0.016 0.000 2.322 219 N HA -0.048 nan 4.740 nan 0.000 0.270 219 N C -0.728 174.613 175.510 -0.283 0.000 1.286 219 N CA -0.376 52.616 53.050 -0.097 0.000 0.948 219 N CB 2.506 40.847 38.487 -0.242 0.000 1.164 219 N HN -0.533 7.888 8.380 0.069 0.000 0.551 220 S N -1.815 113.602 115.700 -0.472 0.000 2.617 220 S HA 0.323 nan 4.470 nan 0.000 0.237 220 S C -0.357 174.082 174.600 -0.268 0.000 1.142 220 S CA -0.891 57.050 58.200 -0.432 0.000 1.167 220 S CB 0.435 63.288 63.200 -0.579 0.000 1.068 220 S HN 0.320 8.191 8.310 -0.733 0.000 0.470 221 W N 1.270 122.452 121.300 -0.195 0.000 2.653 221 W HA 0.286 nan 4.660 nan 0.000 0.391 221 W C -1.279 175.305 176.519 0.109 0.000 0.962 221 W CA -2.083 55.177 57.345 -0.142 0.000 1.900 221 W CB -0.426 28.789 29.460 -0.409 0.000 1.176 221 W HN 0.014 8.140 8.180 -0.090 0.000 0.582 222 N N -1.984 116.866 118.700 0.249 0.000 6.490 222 N HA -0.248 nan 4.740 nan 0.000 0.412 222 N C 0.135 175.782 175.510 0.228 0.000 1.101 222 N CA 0.543 53.715 53.050 0.204 0.000 1.820 222 N CB 0.109 38.734 38.487 0.231 0.000 0.745 222 N HN -0.476 7.906 8.380 0.108 0.062 0.448 223 T N -4.919 109.717 114.554 0.138 0.000 3.129 223 T HA 0.096 nan 4.350 nan 0.000 0.251 223 T C -0.109 174.681 174.700 0.150 0.000 1.117 223 T CA 1.312 63.501 62.100 0.148 0.000 1.034 223 T CB -0.573 68.349 68.868 0.090 0.000 0.968 223 T HN 0.450 8.730 8.240 0.066 0.000 0.526 224 D N -2.787 117.709 120.400 0.160 0.000 2.363 224 D HA -0.021 nan 4.640 nan 0.000 0.214 224 D C -0.833 175.610 176.300 0.238 0.000 1.093 224 D CA -0.654 53.428 54.000 0.137 0.000 0.837 224 D CB -0.317 40.516 40.800 0.054 0.000 0.948 224 D HN -0.116 8.301 8.370 0.180 0.062 0.507 225 W N 1.340 122.756 121.300 0.194 0.000 2.417 225 W HA -0.074 nan 4.660 nan 0.000 0.317 225 W C 0.174 176.820 176.519 0.212 0.000 1.121 225 W CA 0.253 57.733 57.345 0.224 0.000 1.208 225 W CB 1.680 31.339 29.460 0.332 0.000 1.253 225 W HN -0.886 7.506 8.180 0.476 0.074 0.533 226 G N 8.203 116.340 108.800 -1.105 0.000 2.665 226 G HA2 -0.628 nan 3.960 nan 0.000 0.326 226 G HA3 -0.628 nan 3.960 nan 0.000 0.326 226 G C -1.272 173.449 174.900 -0.297 0.000 1.231 226 G CA 1.063 45.639 45.100 -0.873 0.000 0.992 226 G HN 0.009 7.793 8.290 -1.310 -0.279 0.549 227 D N 4.858 125.264 120.400 0.010 0.000 2.473 227 D HA 0.178 nan 4.640 nan 0.000 0.226 227 D C -0.285 176.152 176.300 0.227 0.000 1.089 227 D CA -2.455 51.592 54.000 0.077 0.000 0.883 227 D CB -0.495 40.367 40.800 0.103 0.000 1.029 227 D HN -0.467 8.054 8.370 0.250 0.000 0.517 228 N N 5.542 124.346 118.700 0.173 0.000 2.686 228 N HA -0.512 nan 4.740 nan 0.000 0.249 228 N C -0.004 175.737 175.510 0.384 0.000 1.082 228 N CA 1.142 54.334 53.050 0.237 0.000 0.725 228 N CB -0.901 37.708 38.487 0.203 0.000 1.009 228 N HN 0.675 9.108 8.380 0.087 0.000 0.545 229 G N -6.104 102.935 108.800 0.398 0.000 2.268 229 G HA2 -0.502 nan 3.960 nan 0.000 0.240 229 G HA3 -0.502 nan 3.960 nan 0.000 0.240 229 G C -0.928 174.206 174.900 0.391 0.000 1.010 229 G CA 0.465 45.803 45.100 0.397 0.000 0.618 229 G HN 0.117 8.591 8.290 0.356 0.030 0.516 230 F N 1.960 122.125 119.950 0.358 0.000 2.321 230 F HA 0.859 nan 4.527 nan 0.000 0.318 230 F C -1.296 174.807 175.800 0.506 0.000 1.129 230 F CA -0.225 57.961 58.000 0.311 0.000 1.074 230 F CB 1.989 41.068 39.000 0.133 0.000 1.432 230 F HN -0.364 8.341 8.300 0.793 0.070 0.502 231 F N -5.680 114.515 119.950 0.408 0.000 2.842 231 F HA 0.526 nan 4.527 nan 0.000 0.319 231 F C -2.955 172.864 175.800 0.032 0.000 1.159 231 F CA -0.800 57.261 58.000 0.101 0.000 0.902 231 F CB 2.150 41.000 39.000 -0.251 0.000 1.311 231 F HN 0.399 8.709 8.300 0.017 0.000 0.453 232 K N -1.659 118.745 120.400 0.006 0.000 2.371 232 K HA 0.773 nan 4.320 nan 0.000 0.251 232 K C -2.070 174.701 176.600 0.286 0.000 0.934 232 K CA -1.274 55.053 56.287 0.067 0.000 0.798 232 K CB 3.747 36.166 32.500 -0.135 0.000 1.204 232 K HN 0.440 8.592 8.250 -0.163 0.000 0.427 233 I N 1.627 122.422 120.570 0.375 0.000 2.689 233 I HA 0.534 nan 4.170 nan 0.000 0.299 233 I C -2.039 174.286 176.117 0.346 0.000 1.059 233 I CA -2.541 59.033 61.300 0.456 0.000 1.055 233 I CB 4.605 42.893 38.000 0.480 0.000 1.243 233 I HN -0.286 8.143 8.210 0.364 0.000 0.425 234 L N 6.906 128.239 121.223 0.184 0.000 2.615 234 L HA -0.106 nan 4.340 nan 0.000 0.271 234 L C -2.265 174.682 176.870 0.129 0.000 1.183 234 L CA 0.638 55.510 54.840 0.053 0.000 0.933 234 L CB -0.176 41.752 42.059 -0.219 0.000 1.199 234 L HN -0.070 8.229 8.230 0.115 0.000 0.487 235 R N 4.778 125.264 120.500 -0.024 0.000 2.573 235 R HA 0.043 nan 4.340 nan 0.000 0.272 235 R C 0.501 176.703 176.300 -0.164 0.000 1.009 235 R CA -0.929 55.026 56.100 -0.242 0.000 1.059 235 R CB 1.223 30.881 30.300 -1.070 0.000 1.112 235 R HN -0.308 7.928 8.270 -0.058 0.000 0.517 236 G N 4.275 113.027 108.800 -0.081 0.000 2.225 236 G HA2 -0.168 nan 3.960 nan 0.000 0.254 236 G HA3 -0.168 nan 3.960 nan 0.000 0.254 236 G C 0.021 174.937 174.900 0.027 0.000 0.988 236 G CA 0.431 45.499 45.100 -0.053 0.000 0.625 236 G HN 0.350 9.089 8.290 0.040 -0.425 0.527 237 Q N -0.163 119.685 119.800 0.080 0.000 2.155 237 Q HA 0.168 nan 4.340 nan 0.000 0.273 237 Q C -1.484 174.616 176.000 0.166 0.000 0.857 237 Q CA -1.952 53.913 55.803 0.103 0.000 1.116 237 Q CB 0.548 29.341 28.738 0.090 0.000 1.209 237 Q HN -0.353 7.894 8.270 0.101 0.083 0.460 238 D N 0.052 120.565 120.400 0.187 0.000 2.779 238 D HA -0.481 nan 4.640 nan 0.000 0.223 238 D C -0.709 175.728 176.300 0.228 0.000 1.227 238 D CA 1.375 55.498 54.000 0.205 0.000 0.653 238 D CB -0.447 40.439 40.800 0.143 0.000 0.973 238 D HN -0.541 8.091 8.370 0.179 -0.155 0.402 239 H N -0.722 118.457 119.070 0.181 0.000 2.975 239 H HA -0.070 nan 4.556 nan 0.000 0.303 239 H C 0.550 176.012 175.328 0.224 0.000 1.023 239 H CA 1.358 57.514 56.048 0.180 0.000 1.473 239 H CB 0.903 30.765 29.762 0.166 0.000 1.498 239 H HN -0.076 8.432 8.280 0.380 0.000 0.549 240 C N 4.680 123.865 119.300 -0.192 0.000 4.233 240 C HA -0.399 nan 4.460 nan 0.000 0.292 240 C C 0.518 175.607 174.990 0.165 0.000 1.469 240 C CA 0.283 59.312 59.018 0.018 0.000 2.013 240 C CB -2.793 25.027 27.740 0.133 0.000 1.282 240 C HN 1.206 9.260 8.230 -0.294 0.000 0.796 241 G N -2.311 106.576 108.800 0.145 0.000 2.137 241 G HA2 -0.486 nan 3.960 nan 0.000 0.237 241 G HA3 -0.486 nan 3.960 nan 0.000 0.237 241 G C 0.132 175.139 174.900 0.179 0.000 1.002 241 G CA 0.614 45.803 45.100 0.148 0.000 0.702 241 G HN -0.245 8.072 8.290 0.127 0.049 0.515 242 I N 0.484 121.182 120.570 0.213 0.000 2.394 242 I HA -0.276 nan 4.170 nan 0.000 0.251 242 I C -0.022 176.151 176.117 0.093 0.000 1.136 242 I CA 1.959 63.363 61.300 0.174 0.000 1.425 242 I CB 0.317 38.441 38.000 0.207 0.000 1.079 242 I HN -0.098 8.138 8.210 0.228 0.110 0.425 243 E N -2.959 117.335 120.200 0.157 0.000 2.465 243 E HA 0.038 nan 4.350 nan 0.000 0.191 243 E C 0.328 176.978 176.600 0.085 0.000 1.053 243 E CA 1.127 57.607 56.400 0.134 0.000 0.869 243 E CB 0.117 29.956 29.700 0.231 0.000 0.977 243 E HN -0.359 8.312 8.360 0.194 -0.195 0.483 244 S N -0.665 115.082 115.700 0.078 0.000 2.355 244 S HA 0.000 nan 4.470 nan 0.000 0.216 244 S C 0.769 175.394 174.600 0.042 0.000 1.037 244 S CA 2.777 61.013 58.200 0.061 0.000 0.955 244 S CB 1.067 64.307 63.200 0.067 0.000 0.877 244 S HN -0.499 7.712 8.310 0.095 0.156 0.488 245 E N 1.966 122.192 120.200 0.042 0.000 2.280 245 E HA 0.131 nan 4.350 nan 0.000 0.279 245 E C -1.604 175.003 176.600 0.012 0.000 1.325 245 E CA -1.017 55.403 56.400 0.034 0.000 1.486 245 E CB -0.364 29.364 29.700 0.047 0.000 1.466 245 E HN -0.569 7.824 8.360 0.055 0.000 0.473 246 V N 1.608 121.515 119.914 -0.012 0.000 2.267 246 V HA 0.143 nan 4.120 nan 0.000 0.254 246 V C -1.105 174.939 176.094 -0.083 0.000 1.144 246 V CA -0.871 61.400 62.300 -0.048 0.000 0.992 246 V CB -1.185 30.598 31.823 -0.066 0.000 1.199 246 V HN -0.387 7.802 8.190 -0.002 0.000 0.493 247 V N 7.645 127.489 119.914 -0.117 0.000 2.904 247 V HA 0.808 nan 4.120 nan 0.000 0.305 247 V C -2.257 173.420 176.094 -0.696 0.000 1.067 247 V CA -2.049 60.067 62.300 -0.307 0.000 1.044 247 V CB 2.626 34.339 31.823 -0.184 0.000 1.050 247 V HN -0.219 7.944 8.190 -0.044 0.000 0.475 248 A N 3.844 125.927 122.820 -1.229 0.000 2.490 248 A HA 0.510 nan 4.320 nan 0.000 0.292 248 A C -2.930 173.610 177.584 -1.741 0.000 1.047 248 A CA 0.095 51.081 52.037 -1.752 0.000 0.632 248 A CB 2.450 20.950 19.000 -0.834 0.000 1.323 248 A HN 0.560 8.098 8.150 -1.019 0.000 0.448 249 G N -3.654 104.441 108.800 -1.174 0.000 2.523 249 G HA2 0.399 nan 3.960 nan 0.000 0.291 249 G HA3 0.399 nan 3.960 nan 0.000 0.291 249 G C -2.327 172.709 174.900 0.226 0.000 1.450 249 G CA 0.066 44.893 45.100 -0.455 0.000 0.790 249 G HN -0.022 7.697 8.290 -0.951 0.000 0.496 250 I N 0.157 120.940 120.570 0.356 0.000 2.428 250 I HA 0.303 nan 4.170 nan 0.000 0.296 250 I C -2.019 174.421 176.117 0.538 0.000 0.985 250 I CA -3.334 58.217 61.300 0.418 0.000 1.260 250 I CB 1.500 39.614 38.000 0.189 0.000 1.389 250 I HN -0.180 8.209 8.210 0.299 0.000 0.484 251 P HA 0.247 nan 4.420 nan 0.000 0.276 251 P C -1.596 175.894 177.300 0.316 0.000 1.244 251 P CA -0.791 62.625 63.100 0.526 0.000 0.801 251 P CB 0.466 32.514 31.700 0.580 0.000 1.006 252 R N 1.046 121.597 120.500 0.086 0.000 2.248 252 R HA 0.061 nan 4.340 nan 0.000 0.337 252 R C 0.063 176.403 176.300 0.066 0.000 1.106 252 R CA -0.359 55.696 56.100 -0.074 0.000 0.959 252 R CB -0.384 29.738 30.300 -0.297 0.000 1.075 252 R HN -0.273 8.012 8.270 0.023 0.000 0.480 253 T N 4.945 119.592 114.554 0.154 0.000 2.940 253 T HA 0.027 nan 4.350 nan 0.000 0.309 253 T C -0.404 174.347 174.700 0.085 0.000 1.056 253 T CA 0.285 62.474 62.100 0.147 0.000 1.137 253 T CB 0.464 69.435 68.868 0.171 0.000 0.976 253 T HN 0.164 8.561 8.240 0.261 0.000 0.547 254 D N 0.000 120.451 120.400 0.086 0.000 6.856 254 D HA 0.000 nan 4.640 nan 0.000 0.175 254 D CA 0.000 54.032 54.000 0.053 0.000 0.868 254 D CB 0.000 40.824 40.800 0.040 0.000 0.688 254 D HN 0.000 8.436 8.370 0.110 0.000 0.683