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 3glf_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRWYPWLRPD FEKLVASYQA GRGHHALLIQ ALPGMGDDAL IYALSRYLLC DATA SEQUENCE QQPQGHKSCG HCRGCQLMQA GTHPDYYTLA PEKGKNTLGV DAVREVTEKL DATA SEQUENCE NEHARLGGAK VVWVTDAALL TDAAANALLK TLEEPPAETW FFLATREPER DATA SEQUENCE LLATLRSRCR LHYLAPPPEQ YAVTWLSREV TMSQDALLAA LRLSAGSPGA DATA SEQUENCE ALALFQGDNW QARETLCQAL AYSVPSGDWY SLLAALNHEQ APARLHWLAT DATA SEQUENCE LLMDALKRHH GAAQVTNVDV PGLVAELANH LSPSRLQAIL GDVCHIREQL DATA SEQUENCE MSVTGINREL LITDLLLRIE HYLQPGVVLP VPHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 R N 3.076 123.478 120.500 -0.164 0.000 2.873 2 R HA 0.643 4.983 4.340 -0.001 0.000 0.264 2 R C -2.228 173.768 176.300 -0.507 0.000 1.026 2 R CA -0.416 55.515 56.100 -0.282 0.000 1.002 2 R CB 1.655 31.777 30.300 -0.297 0.000 1.174 2 R HN 0.739 nan 8.270 nan 0.000 0.488 3 W N 3.023 123.963 121.300 -0.600 0.000 2.361 3 W HA 0.375 5.034 4.660 -0.001 0.000 0.314 3 W C -1.466 174.640 176.519 -0.688 0.000 1.041 3 W CA -0.319 56.670 57.345 -0.594 0.000 1.241 3 W CB 0.839 30.073 29.460 -0.376 0.000 1.279 3 W HN 0.457 nan 8.180 nan 0.000 0.436 4 Y N 6.532 126.254 120.300 -0.965 0.000 2.419 4 Y HA 0.331 4.881 4.550 -0.001 0.000 0.328 4 Y C -1.338 173.560 175.900 -1.671 0.000 1.162 4 Y CA -2.813 54.445 58.100 -1.402 0.000 1.174 4 Y CB 0.634 37.779 38.460 -2.192 0.000 1.228 4 Y HN 0.308 nan 8.280 nan 0.000 0.473 5 P HA -0.089 nan 4.420 nan 0.000 0.225 5 P C 0.585 177.623 177.300 -0.436 0.000 1.156 5 P CA 1.110 63.904 63.100 -0.510 0.000 0.787 5 P CB -0.062 31.544 31.700 -0.156 0.000 0.802 6 W N -1.120 119.997 121.300 -0.304 0.000 3.077 6 W HA 0.183 4.842 4.660 -0.001 0.000 0.245 6 W C 1.057 177.419 176.519 -0.262 0.000 1.316 6 W CA 0.053 57.246 57.345 -0.253 0.000 1.537 6 W CB -1.636 27.692 29.460 -0.219 0.000 1.131 6 W HN -0.161 nan 8.180 nan 0.000 0.695 7 L N 0.639 121.507 121.223 -0.592 0.000 2.270 7 L HA 0.113 4.453 4.340 -0.001 0.000 0.210 7 L C 2.759 179.546 176.870 -0.139 0.000 1.104 7 L CA 0.554 55.114 54.840 -0.466 0.000 0.804 7 L CB -0.689 40.753 42.059 -1.028 0.000 0.937 7 L HN -0.065 nan 8.230 nan 0.000 0.450 8 R N 0.579 121.032 120.500 -0.077 0.000 2.143 8 R HA -0.215 4.124 4.340 -0.001 0.000 0.239 8 R C -0.347 176.058 176.300 0.174 0.000 1.126 8 R CA 2.420 58.662 56.100 0.236 0.000 0.927 8 R CB -1.620 28.811 30.300 0.219 0.000 0.860 8 R HN 0.319 nan 8.270 nan 0.000 0.433 9 P HA -0.069 nan 4.420 nan 0.000 0.216 9 P C 0.218 177.556 177.300 0.062 0.000 1.153 9 P CA 1.299 64.431 63.100 0.054 0.000 0.844 9 P CB 0.002 31.718 31.700 0.027 0.000 0.787 10 D N -1.195 119.264 120.400 0.098 0.000 2.182 10 D HA -0.168 4.472 4.640 -0.001 0.000 0.201 10 D C 1.698 178.049 176.300 0.084 0.000 0.986 10 D CA 0.928 55.020 54.000 0.153 0.000 0.847 10 D CB -1.014 39.936 40.800 0.250 0.000 0.942 10 D HN 0.204 nan 8.370 nan 0.000 0.467 11 F N 1.470 121.392 119.950 -0.047 0.000 2.074 11 F HA -0.097 4.429 4.527 -0.001 0.000 0.293 11 F C 2.186 177.876 175.800 -0.182 0.000 1.116 11 F CA 1.202 59.150 58.000 -0.087 0.000 1.212 11 F CB 0.034 39.042 39.000 0.012 0.000 0.998 11 F HN -0.177 nan 8.300 nan 0.000 0.471 12 E N 0.247 120.255 120.200 -0.319 0.000 2.147 12 E HA -0.254 4.095 4.350 -0.001 0.000 0.199 12 E C 2.023 178.407 176.600 -0.361 0.000 1.005 12 E CA 1.257 57.339 56.400 -0.531 0.000 0.810 12 E CB -0.092 29.465 29.700 -0.238 0.000 0.736 12 E HN 0.281 nan 8.360 nan 0.000 0.460 13 K N 0.316 120.596 120.400 -0.200 0.000 2.103 13 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 13 K C 2.142 178.625 176.600 -0.195 0.000 1.052 13 K CA 0.697 56.901 56.287 -0.137 0.000 0.945 13 K CB -0.172 32.306 32.500 -0.036 0.000 0.722 13 K HN 0.219 nan 8.250 nan 0.000 0.443 14 L N 0.288 121.356 121.223 -0.258 0.000 2.162 14 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 14 L C 2.281 179.005 176.870 -0.244 0.000 1.086 14 L CA 0.381 55.068 54.840 -0.255 0.000 0.778 14 L CB -0.251 41.674 42.059 -0.223 0.000 0.928 14 L HN -0.140 nan 8.230 nan 0.000 0.446 15 V N 0.215 119.886 119.914 -0.404 0.000 2.223 15 V HA -0.332 3.787 4.120 -0.001 0.000 0.244 15 V C 2.679 178.617 176.094 -0.259 0.000 1.045 15 V CA 1.704 63.755 62.300 -0.416 0.000 1.000 15 V CB -1.118 30.168 31.823 -0.894 0.000 0.635 15 V HN 0.514 nan 8.190 nan 0.000 0.445 16 A N 1.141 123.806 122.820 -0.258 0.000 1.855 16 A HA -0.456 3.863 4.320 -0.001 0.000 0.290 16 A C 2.426 179.947 177.584 -0.105 0.000 3.052 16 A CA 4.187 56.147 52.037 -0.128 0.000 0.951 16 A CB -1.776 17.156 19.000 -0.114 0.000 0.770 16 A HN 0.766 nan 8.150 nan 0.000 0.505 17 S N -1.318 114.289 115.700 -0.153 0.000 2.372 17 S HA -0.290 4.179 4.470 -0.001 0.000 0.227 17 S C 1.785 176.294 174.600 -0.153 0.000 1.044 17 S CA 2.011 60.111 58.200 -0.166 0.000 1.050 17 S CB -0.933 62.127 63.200 -0.234 0.000 0.901 17 S HN 0.601 nan 8.310 nan 0.000 0.447 18 Y N 1.897 122.132 120.300 -0.109 0.000 2.181 18 Y HA -0.070 4.479 4.550 -0.001 0.000 0.288 18 Y C 2.897 178.777 175.900 -0.033 0.000 1.146 18 Y CA 1.041 59.063 58.100 -0.130 0.000 1.164 18 Y CB -0.777 37.580 38.460 -0.171 0.000 0.982 18 Y HN 0.325 nan 8.280 nan 0.000 0.515 19 Q N -0.899 118.965 119.800 0.106 0.000 2.291 19 Q HA -0.100 4.239 4.340 -0.001 0.000 0.205 19 Q C 2.127 178.184 176.000 0.095 0.000 0.970 19 Q CA 0.931 56.809 55.803 0.125 0.000 0.876 19 Q CB -0.112 28.635 28.738 0.015 0.000 0.935 19 Q HN 0.496 nan 8.270 nan 0.000 0.455 20 A N -1.107 121.747 122.820 0.058 0.000 2.132 20 A HA 0.262 4.581 4.320 -0.001 0.000 0.213 20 A C 1.549 179.179 177.584 0.076 0.000 1.154 20 A CA 0.947 53.014 52.037 0.050 0.000 0.753 20 A CB 0.012 19.026 19.000 0.023 0.000 0.826 20 A HN 0.474 nan 8.150 nan 0.000 0.469 21 G N -0.429 108.432 108.800 0.102 0.000 2.175 21 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 21 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 21 G C 0.720 175.724 174.900 0.173 0.000 0.982 21 G CA 0.318 45.509 45.100 0.152 0.000 0.641 21 G HN 0.578 nan 8.290 nan 0.000 0.527 22 R N 0.996 121.555 120.500 0.097 0.000 2.555 22 R HA 0.408 4.747 4.340 -0.001 0.000 0.272 22 R C 1.304 177.632 176.300 0.047 0.000 1.089 22 R CA 0.194 56.344 56.100 0.083 0.000 1.126 22 R CB 0.284 30.608 30.300 0.041 0.000 1.250 22 R HN 0.373 nan 8.270 nan 0.000 0.551 23 G N 0.572 109.397 108.800 0.042 0.000 2.406 23 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.251 23 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.251 23 G C -0.566 174.458 174.900 0.207 0.000 1.271 23 G CA -0.305 44.679 45.100 -0.193 0.000 0.859 23 G HN 0.257 nan 8.290 nan 0.000 0.540 24 H N 1.388 120.461 119.070 0.006 0.000 2.764 24 H HA 0.011 4.566 4.556 -0.001 0.000 0.341 24 H C 1.542 177.068 175.328 0.330 0.000 1.072 24 H CA -0.021 56.103 56.048 0.126 0.000 1.444 24 H CB 0.700 30.450 29.762 -0.020 0.000 1.458 24 H HN 0.785 nan 8.280 nan 0.000 0.572 25 H N 2.610 122.024 119.070 0.573 0.000 2.555 25 H HA 0.221 4.776 4.556 -0.001 0.000 0.269 25 H C -0.554 175.046 175.328 0.452 0.000 0.988 25 H CA 0.476 56.815 56.048 0.484 0.000 1.178 25 H CB 0.370 30.159 29.762 0.045 0.000 1.373 25 H HN 0.406 nan 8.280 nan 0.000 0.588 26 A N 1.916 124.843 122.820 0.179 0.000 2.745 26 A HA 0.407 4.727 4.320 -0.001 0.000 0.301 26 A C -1.333 176.197 177.584 -0.090 0.000 1.188 26 A CA -0.660 51.419 52.037 0.071 0.000 0.746 26 A CB 0.650 19.628 19.000 -0.035 0.000 1.207 26 A HN 0.220 nan 8.150 nan 0.000 0.432 27 L N 2.792 124.015 121.223 0.000 0.000 2.275 27 L HA 0.693 5.032 4.340 -0.001 0.000 0.288 27 L C -0.748 176.212 176.870 0.149 0.000 1.046 27 L CA -0.717 54.163 54.840 0.066 0.000 0.805 27 L CB 1.364 43.587 42.059 0.273 0.000 1.193 27 L HN 0.609 nan 8.230 nan 0.000 0.426 28 L N 6.779 128.062 121.223 0.099 0.000 2.280 28 L HA 0.574 4.913 4.340 -0.001 0.000 0.287 28 L C -0.847 176.135 176.870 0.187 0.000 1.023 28 L CA 0.050 54.973 54.840 0.139 0.000 0.819 28 L CB 0.872 42.969 42.059 0.063 0.000 1.212 28 L HN 0.517 nan 8.230 nan 0.000 0.420 29 I N 4.992 125.711 120.570 0.248 0.000 2.359 29 I HA 0.328 4.497 4.170 -0.001 0.000 0.294 29 I C -0.302 175.947 176.117 0.220 0.000 0.987 29 I CA -0.565 60.901 61.300 0.277 0.000 1.225 29 I CB 1.661 39.848 38.000 0.312 0.000 1.366 29 I HN 0.699 nan 8.210 nan 0.000 0.466 30 Q N 6.469 126.390 119.800 0.202 0.000 2.325 30 Q HA 0.830 5.170 4.340 -0.001 0.000 0.262 30 Q C -1.386 174.754 176.000 0.234 0.000 0.968 30 Q CA -0.757 55.139 55.803 0.155 0.000 0.877 30 Q CB 2.238 30.997 28.738 0.034 0.000 1.253 30 Q HN 0.686 nan 8.270 nan 0.000 0.448 31 A N 3.560 126.500 122.820 0.199 0.000 2.574 31 A HA 0.535 4.854 4.320 -0.001 0.000 0.297 31 A C -0.838 176.841 177.584 0.159 0.000 1.062 31 A CA -0.953 51.214 52.037 0.217 0.000 0.686 31 A CB 1.215 20.343 19.000 0.213 0.000 1.285 31 A HN 0.811 nan 8.150 nan 0.000 0.403 32 L N 2.199 123.508 121.223 0.143 0.000 2.483 32 L HA 0.213 4.552 4.340 -0.001 0.000 0.277 32 L C -1.549 175.389 176.870 0.114 0.000 1.248 32 L CA -1.106 53.795 54.840 0.102 0.000 0.825 32 L CB 0.241 42.346 42.059 0.077 0.000 1.096 32 L HN 0.534 nan 8.230 nan 0.000 0.512 33 P HA 0.016 nan 4.420 nan 0.000 0.271 33 P C 0.504 177.881 177.300 0.130 0.000 1.218 33 P CA 0.388 63.559 63.100 0.118 0.000 0.780 33 P CB 0.775 32.534 31.700 0.098 0.000 0.901 34 G N 2.192 111.094 108.800 0.170 0.000 2.180 34 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.263 34 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.263 34 G C 0.921 175.913 174.900 0.154 0.000 0.989 34 G CA 0.250 45.465 45.100 0.190 0.000 0.692 34 G HN 0.420 nan 8.290 nan 0.000 0.526 35 M N 0.020 119.726 119.600 0.178 0.000 2.562 35 M HA 0.201 4.681 4.480 -0.001 0.000 0.257 35 M C 1.960 178.496 176.300 0.394 0.000 1.099 35 M CA 1.576 57.014 55.300 0.229 0.000 1.099 35 M CB -0.963 31.743 32.600 0.176 0.000 1.427 35 M HN 1.465 nan 8.290 nan 0.000 0.489 36 G N 1.773 110.802 108.800 0.381 0.000 2.164 36 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.212 36 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.212 36 G C 0.293 175.279 174.900 0.143 0.000 1.031 36 G CA 0.637 45.935 45.100 0.330 0.000 0.730 36 G HN 0.571 nan 8.290 nan 0.000 0.501 37 D N 0.439 120.950 120.400 0.185 0.000 2.144 37 D HA -0.071 4.568 4.640 -0.001 0.000 0.200 37 D C 1.870 178.239 176.300 0.115 0.000 0.978 37 D CA 1.352 55.452 54.000 0.166 0.000 0.833 37 D CB -0.181 40.751 40.800 0.221 0.000 0.961 37 D HN 0.379 nan 8.370 nan 0.000 0.470 38 D N 1.264 121.754 120.400 0.149 0.000 2.218 38 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 38 D C 1.934 178.157 176.300 -0.128 0.000 0.976 38 D CA 1.507 55.556 54.000 0.082 0.000 0.853 38 D CB -0.470 40.498 40.800 0.281 0.000 0.939 38 D HN 0.416 nan 8.370 nan 0.000 0.481 39 A N 0.232 123.023 122.820 -0.048 0.000 1.943 39 A HA 0.159 4.478 4.320 -0.001 0.000 0.213 39 A C 2.163 179.750 177.584 0.005 0.000 1.181 39 A CA 0.730 52.761 52.037 -0.011 0.000 0.653 39 A CB -0.710 18.280 19.000 -0.016 0.000 0.833 39 A HN 0.242 nan 8.150 nan 0.000 0.451 40 L N 0.083 121.275 121.223 -0.052 0.000 2.042 40 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 40 L C 2.114 178.927 176.870 -0.094 0.000 1.076 40 L CA 1.852 56.672 54.840 -0.033 0.000 0.749 40 L CB -0.297 41.765 42.059 0.005 0.000 0.893 40 L HN 0.414 nan 8.230 nan 0.000 0.432 41 I N -1.909 118.543 120.570 -0.197 0.000 2.286 41 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 41 I C 2.275 178.112 176.117 -0.466 0.000 1.104 41 I CA 1.066 62.095 61.300 -0.452 0.000 1.397 41 I CB -0.339 37.345 38.000 -0.527 0.000 1.072 41 I HN 0.318 nan 8.210 nan 0.000 0.417 42 Y N 1.756 121.762 120.300 -0.490 0.000 2.165 42 Y HA -0.310 4.239 4.550 -0.001 0.000 0.286 42 Y C 2.520 178.241 175.900 -0.300 0.000 1.155 42 Y CA 1.353 59.217 58.100 -0.394 0.000 1.164 42 Y CB -0.499 37.764 38.460 -0.328 0.000 0.978 42 Y HN 0.140 nan 8.280 nan 0.000 0.513 43 A N -0.177 122.503 122.820 -0.233 0.000 1.902 43 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 43 A C 2.318 179.827 177.584 -0.126 0.000 1.181 43 A CA 1.890 53.745 52.037 -0.304 0.000 0.623 43 A CB -1.123 17.544 19.000 -0.554 0.000 0.818 43 A HN 0.521 nan 8.150 nan 0.000 0.443 44 L N -0.767 120.390 121.223 -0.110 0.000 2.093 44 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 44 L C 2.884 179.596 176.870 -0.263 0.000 1.085 44 L CA 1.317 56.081 54.840 -0.128 0.000 0.755 44 L CB -0.371 41.505 42.059 -0.305 0.000 0.904 44 L HN 0.314 nan 8.230 nan 0.000 0.435 45 S N -0.566 114.895 115.700 -0.399 0.000 2.353 45 S HA -0.149 4.320 4.470 -0.001 0.000 0.222 45 S C 2.096 176.510 174.600 -0.310 0.000 1.035 45 S CA 1.069 59.106 58.200 -0.272 0.000 1.025 45 S CB -0.185 62.899 63.200 -0.194 0.000 0.902 45 S HN 0.295 nan 8.310 nan 0.000 0.440 46 R N 0.062 120.280 120.500 -0.471 0.000 2.120 46 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 46 R C 2.026 178.183 176.300 -0.239 0.000 1.123 46 R CA 1.127 56.952 56.100 -0.459 0.000 0.975 46 R CB -0.834 29.123 30.300 -0.571 0.000 0.866 46 R HN 0.626 nan 8.270 nan 0.000 0.446 47 Y N 0.721 120.871 120.300 -0.249 0.000 2.314 47 Y HA -0.025 4.524 4.550 -0.001 0.000 0.293 47 Y C 1.994 177.781 175.900 -0.188 0.000 1.129 47 Y CA 0.998 58.998 58.100 -0.166 0.000 1.201 47 Y CB -0.167 38.234 38.460 -0.098 0.000 0.999 47 Y HN -0.086 nan 8.280 nan 0.000 0.541 48 L N -0.383 120.663 121.223 -0.295 0.000 2.109 48 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 48 L C 1.958 178.659 176.870 -0.281 0.000 1.086 48 L CA 0.824 55.440 54.840 -0.372 0.000 0.760 48 L CB -0.249 41.641 42.059 -0.281 0.000 0.910 48 L HN 0.293 nan 8.230 nan 0.000 0.437 49 L N -0.964 120.113 121.223 -0.244 0.000 2.558 49 L HA -0.001 4.338 4.340 -0.001 0.000 0.225 49 L C 1.060 177.838 176.870 -0.154 0.000 1.128 49 L CA -0.268 54.452 54.840 -0.200 0.000 0.868 49 L CB 0.058 41.913 42.059 -0.340 0.000 1.006 49 L HN 0.332 nan 8.230 nan 0.000 0.454 50 C N 0.343 119.513 119.300 -0.217 0.000 2.369 50 C HA 0.195 4.654 4.460 -0.001 0.000 0.358 50 C C 1.585 176.482 174.990 -0.155 0.000 1.274 50 C CA -0.453 58.466 59.018 -0.165 0.000 1.935 50 C CB 0.934 28.570 27.740 -0.173 0.000 2.431 50 C HN 0.488 nan 8.230 nan 0.000 0.545 51 Q N 1.753 121.503 119.800 -0.084 0.000 2.269 51 Q HA -0.007 4.332 4.340 -0.001 0.000 0.201 51 Q C 0.912 176.878 176.000 -0.056 0.000 0.946 51 Q CA 0.868 56.635 55.803 -0.060 0.000 0.877 51 Q CB 0.110 28.833 28.738 -0.025 0.000 0.963 51 Q HN 0.778 nan 8.270 nan 0.000 0.472 52 Q N 0.960 120.731 119.800 -0.050 0.000 2.354 52 Q HA 0.171 4.510 4.340 -0.001 0.000 0.372 52 Q C -2.432 173.550 176.000 -0.030 0.000 0.923 52 Q CA -2.238 53.548 55.803 -0.029 0.000 1.123 52 Q CB 0.674 29.409 28.738 -0.004 0.000 1.298 52 Q HN 0.075 nan 8.270 nan 0.000 0.419 53 P HA -0.026 nan 4.420 nan 0.000 0.267 53 P C -0.867 176.446 177.300 0.021 0.000 1.205 53 P CA 0.178 63.261 63.100 -0.030 0.000 0.765 53 P CB 0.740 32.384 31.700 -0.095 0.000 0.828 54 Q N 2.484 122.305 119.800 0.033 0.000 2.566 54 Q HA 0.388 4.727 4.340 -0.001 0.000 0.221 54 Q C 1.267 177.283 176.000 0.027 0.000 1.195 54 Q CA -0.129 55.689 55.803 0.024 0.000 0.967 54 Q CB 0.069 28.816 28.738 0.015 0.000 1.337 54 Q HN 0.803 nan 8.270 nan 0.000 0.553 55 G N 1.472 110.284 108.800 0.020 0.000 2.561 55 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.289 55 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.289 55 G C 0.412 175.336 174.900 0.040 0.000 1.169 55 G CA 0.560 45.632 45.100 -0.048 0.000 0.980 55 G HN 0.835 nan 8.290 nan 0.000 0.550 56 H N 1.406 120.463 119.070 -0.022 0.000 2.457 56 H HA 0.118 4.673 4.556 -0.001 0.000 0.294 56 H C 1.446 176.825 175.328 0.085 0.000 1.064 56 H CA 1.126 57.103 56.048 -0.119 0.000 1.330 56 H CB 0.025 29.731 29.762 -0.093 0.000 1.395 56 H HN 0.305 nan 8.280 nan 0.000 0.541 57 K N 1.492 122.016 120.400 0.208 0.000 2.154 57 K HA 0.133 4.452 4.320 -0.001 0.000 0.264 57 K C 0.039 176.708 176.600 0.115 0.000 1.008 57 K CA -0.384 55.981 56.287 0.130 0.000 0.937 57 K CB 1.239 33.766 32.500 0.045 0.000 1.002 57 K HN 0.103 nan 8.250 nan 0.000 0.469 58 S N 0.219 115.932 115.700 0.023 0.000 2.508 58 S HA 0.117 4.586 4.470 -0.001 0.000 0.284 58 S C 1.277 175.827 174.600 -0.085 0.000 1.192 58 S CA -1.012 57.159 58.200 -0.048 0.000 1.070 58 S CB 0.792 63.922 63.200 -0.116 0.000 1.004 58 S HN 0.867 nan 8.310 nan 0.000 0.493 59 C N 1.368 120.617 119.300 -0.085 0.000 2.476 59 C HA 0.516 4.976 4.460 -0.001 0.000 0.278 59 C C 2.201 177.024 174.990 -0.278 0.000 1.274 59 C CA 0.685 59.650 59.018 -0.088 0.000 1.713 59 C CB -1.863 25.876 27.740 -0.002 0.000 2.039 59 C HN 1.709 nan 8.230 nan 0.000 0.484 60 G N -0.145 108.462 108.800 -0.321 0.000 2.238 60 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 60 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 60 G C 0.389 174.995 174.900 -0.489 0.000 0.996 60 G CA 0.586 45.403 45.100 -0.472 0.000 0.632 60 G HN 0.748 nan 8.290 nan 0.000 0.503 61 H N -0.228 118.822 119.070 -0.033 0.000 2.893 61 H HA 0.409 4.964 4.556 -0.001 0.000 0.270 61 H C 1.771 177.083 175.328 -0.026 0.000 1.095 61 H CA 0.046 56.078 56.048 -0.027 0.000 1.186 61 H CB 0.092 29.840 29.762 -0.024 0.000 1.562 61 H HN 0.774 nan 8.280 nan 0.000 0.536 62 C N 0.086 119.410 119.300 0.040 0.000 2.443 62 C HA 0.339 4.798 4.460 -0.001 0.000 0.369 62 C C 1.915 176.906 174.990 0.001 0.000 1.241 62 C CA -0.800 58.228 59.018 0.018 0.000 2.413 62 C CB 1.830 29.568 27.740 -0.003 0.000 2.451 62 C HN 0.513 nan 8.230 nan 0.000 0.595 63 R N 1.575 122.074 120.500 -0.003 0.000 2.080 63 R HA -0.020 4.320 4.340 -0.001 0.000 0.236 63 R C 2.458 178.746 176.300 -0.018 0.000 1.137 63 R CA 2.008 58.099 56.100 -0.016 0.000 0.943 63 R CB -0.982 29.302 30.300 -0.027 0.000 0.846 63 R HN 1.026 nan 8.270 nan 0.000 0.431 64 G N 0.864 109.664 108.800 -0.001 0.000 2.599 64 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.219 64 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.219 64 G C 1.550 176.503 174.900 0.089 0.000 1.193 64 G CA 1.345 46.494 45.100 0.081 0.000 0.778 64 G HN 0.408 nan 8.290 nan 0.000 0.589 65 C N 0.253 119.549 119.300 -0.006 0.000 2.422 65 C HA -0.026 4.433 4.460 -0.001 0.000 0.279 65 C C 3.023 177.984 174.990 -0.048 0.000 1.305 65 C CA 1.091 60.073 59.018 -0.061 0.000 1.757 65 C CB -0.917 26.760 27.740 -0.104 0.000 1.962 65 C HN 0.550 nan 8.230 nan 0.000 0.499 66 Q N 0.240 120.023 119.800 -0.028 0.000 1.967 66 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 66 Q C 2.291 178.285 176.000 -0.009 0.000 0.985 66 Q CA 1.389 57.178 55.803 -0.023 0.000 0.839 66 Q CB -0.471 28.259 28.738 -0.014 0.000 0.906 66 Q HN 0.627 nan 8.270 nan 0.000 0.423 67 L N 0.067 121.291 121.223 0.002 0.000 2.021 67 L HA -0.280 4.059 4.340 -0.001 0.000 0.215 67 L C 2.648 179.551 176.870 0.054 0.000 1.074 67 L CA 1.153 56.003 54.840 0.016 0.000 0.760 67 L CB -0.398 41.639 42.059 -0.037 0.000 0.889 67 L HN 0.328 nan 8.230 nan 0.000 0.433 68 M N -0.367 119.271 119.600 0.062 0.000 2.065 68 M HA -0.276 4.203 4.480 -0.001 0.000 0.259 68 M C 2.268 178.554 176.300 -0.023 0.000 1.069 68 M CA 1.885 57.158 55.300 -0.045 0.000 1.110 68 M CB -0.416 32.083 32.600 -0.169 0.000 1.328 68 M HN 0.129 nan 8.290 nan 0.000 0.405 69 Q N -1.005 118.784 119.800 -0.018 0.000 2.135 69 Q HA -0.079 4.261 4.340 -0.001 0.000 0.204 69 Q C 0.862 176.866 176.000 0.007 0.000 0.981 69 Q CA 1.496 57.297 55.803 -0.004 0.000 0.856 69 Q CB -0.284 28.436 28.738 -0.029 0.000 0.902 69 Q HN 0.636 nan 8.270 nan 0.000 0.425 70 A N -0.762 122.064 122.820 0.010 0.000 2.833 70 A HA 0.496 4.815 4.320 -0.001 0.000 0.293 70 A C 1.043 178.647 177.584 0.032 0.000 1.338 70 A CA 0.481 52.528 52.037 0.016 0.000 0.959 70 A CB -0.488 18.519 19.000 0.011 0.000 1.094 70 A HN 0.438 nan 8.150 nan 0.000 0.569 71 G N -0.190 108.635 108.800 0.042 0.000 4.148 71 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.221 71 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.221 71 G C 0.834 175.792 174.900 0.097 0.000 1.373 71 G CA 0.704 45.846 45.100 0.071 0.000 0.940 71 G HN 1.212 nan 8.290 nan 0.000 0.610 72 T N 1.762 116.366 114.554 0.082 0.000 2.728 72 T HA 0.515 4.864 4.350 -0.001 0.000 0.296 72 T C -0.784 173.981 174.700 0.107 0.000 0.940 72 T CA 0.225 62.383 62.100 0.096 0.000 1.013 72 T CB 0.338 69.245 68.868 0.065 0.000 0.912 72 T HN 0.708 nan 8.240 nan 0.000 0.484 73 H N 6.550 125.629 119.070 0.016 0.000 3.177 73 H HA 0.325 4.880 4.556 -0.001 0.000 0.314 73 H C -2.369 172.947 175.328 -0.020 0.000 1.059 73 H CA -2.017 54.023 56.048 -0.013 0.000 1.515 73 H CB 1.985 31.715 29.762 -0.053 0.000 1.672 73 H HN 0.366 nan 8.280 nan 0.000 0.514 74 P HA -0.183 nan 4.420 nan 0.000 0.220 74 P C 0.232 177.532 177.300 -0.000 0.000 1.149 74 P CA 1.508 64.638 63.100 0.051 0.000 0.829 74 P CB 0.361 32.057 31.700 -0.008 0.000 0.772 75 D N -4.040 116.461 120.400 0.169 0.000 2.479 75 D HA 0.076 4.716 4.640 -0.001 0.000 0.218 75 D C -0.297 175.814 176.300 -0.316 0.000 1.177 75 D CA -0.184 53.773 54.000 -0.070 0.000 0.830 75 D CB -0.017 40.907 40.800 0.207 0.000 1.014 75 D HN 0.221 nan 8.370 nan 0.000 0.503 76 Y N 1.381 121.369 120.300 -0.519 0.000 2.345 76 Y HA 0.309 4.858 4.550 -0.001 0.000 0.331 76 Y C -1.514 174.148 175.900 -0.396 0.000 0.959 76 Y CA -1.013 56.876 58.100 -0.351 0.000 1.204 76 Y CB 0.175 38.520 38.460 -0.192 0.000 1.135 76 Y HN -0.217 nan 8.280 nan 0.000 0.477 77 Y N 3.607 123.803 120.300 -0.173 0.000 2.331 77 Y HA 0.412 4.961 4.550 -0.001 0.000 0.338 77 Y C 0.359 176.129 175.900 -0.217 0.000 0.976 77 Y CA -0.938 57.091 58.100 -0.117 0.000 1.137 77 Y CB 1.657 40.109 38.460 -0.014 0.000 1.172 77 Y HN 0.454 nan 8.280 nan 0.000 0.478 78 T N 5.507 120.050 114.554 -0.018 0.000 2.733 78 T HA 0.351 4.700 4.350 -0.001 0.000 0.294 78 T C -0.036 174.651 174.700 -0.021 0.000 0.956 78 T CA -0.486 61.599 62.100 -0.024 0.000 0.987 78 T CB 0.060 68.955 68.868 0.045 0.000 0.920 78 T HN 0.488 nan 8.240 nan 0.000 0.470 79 L N 4.041 125.220 121.223 -0.072 0.000 2.449 79 L HA 0.539 4.878 4.340 -0.001 0.000 0.255 79 L C 0.562 177.332 176.870 -0.167 0.000 1.167 79 L CA -0.371 54.428 54.840 -0.069 0.000 1.090 79 L CB -0.216 41.843 42.059 -0.000 0.000 1.385 79 L HN 0.688 nan 8.230 nan 0.000 0.411 80 A N 3.862 126.585 122.820 -0.160 0.000 2.373 80 A HA 0.982 5.301 4.320 -0.001 0.000 0.291 80 A C -2.622 174.915 177.584 -0.078 0.000 1.171 80 A CA -1.288 50.654 52.037 -0.158 0.000 0.922 80 A CB 0.722 19.606 19.000 -0.193 0.000 1.400 80 A HN 0.292 nan 8.150 nan 0.000 0.474 81 P HA 0.435 nan 4.420 nan 0.000 0.287 81 P C -0.858 176.430 177.300 -0.019 0.000 1.279 81 P CA -0.671 62.409 63.100 -0.033 0.000 0.867 81 P CB 0.597 32.281 31.700 -0.028 0.000 1.127 82 E N 1.202 121.396 120.200 -0.010 0.000 2.492 82 E HA -0.086 4.264 4.350 -0.001 0.000 0.266 82 E C 1.257 177.857 176.600 -0.001 0.000 1.047 82 E CA 0.392 56.791 56.400 -0.002 0.000 0.968 82 E CB 0.327 30.027 29.700 0.000 0.000 0.960 82 E HN 0.351 nan 8.360 nan 0.000 0.452 83 K N 1.361 121.764 120.400 0.004 0.000 2.001 83 K HA -0.167 4.153 4.320 -0.001 0.000 0.214 83 K C 1.806 178.409 176.600 0.005 0.000 1.050 83 K CA 1.638 57.929 56.287 0.007 0.000 0.934 83 K CB -0.428 32.079 32.500 0.011 0.000 0.718 83 K HN 0.641 nan 8.250 nan 0.000 0.443 84 G N 1.532 110.335 108.800 0.004 0.000 2.535 84 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.218 84 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.218 84 G C 0.622 175.521 174.900 -0.001 0.000 1.122 84 G CA 0.660 45.761 45.100 0.002 0.000 0.769 84 G HN 0.208 nan 8.290 nan 0.000 0.549 85 K N -0.926 119.473 120.400 -0.002 0.000 2.354 85 K HA 0.441 4.761 4.320 -0.001 0.000 0.238 85 K C 0.347 176.943 176.600 -0.006 0.000 1.068 85 K CA -0.352 55.932 56.287 -0.004 0.000 0.925 85 K CB 0.882 33.379 32.500 -0.005 0.000 1.286 85 K HN 0.111 nan 8.250 nan 0.000 0.500 86 N N -1.880 116.815 118.700 -0.008 0.000 2.036 86 N HA 0.016 4.755 4.740 -0.001 0.000 0.228 86 N C -0.831 174.673 175.510 -0.011 0.000 1.368 86 N CA -0.351 52.694 53.050 -0.008 0.000 0.846 86 N CB 0.426 38.909 38.487 -0.006 0.000 1.145 86 N HN 0.505 nan 8.380 nan 0.000 0.502 87 T N -1.618 112.929 114.554 -0.011 0.000 2.949 87 T HA 0.662 5.012 4.350 -0.001 0.000 0.287 87 T C -0.639 174.051 174.700 -0.016 0.000 1.034 87 T CA -0.904 61.189 62.100 -0.013 0.000 1.018 87 T CB 1.840 70.701 68.868 -0.010 0.000 1.135 87 T HN 0.048 nan 8.240 nan 0.000 0.532 88 L N 1.790 123.003 121.223 -0.017 0.000 2.353 88 L HA 0.694 5.034 4.340 -0.001 0.000 0.270 88 L C 0.384 177.245 176.870 -0.015 0.000 1.003 88 L CA -0.076 54.752 54.840 -0.020 0.000 0.862 88 L CB 0.614 42.656 42.059 -0.027 0.000 1.221 88 L HN 1.055 nan 8.230 nan 0.000 0.430 89 G N 2.053 110.846 108.800 -0.012 0.000 2.634 89 G HA2 0.303 4.262 3.960 -0.001 0.000 0.255 89 G HA3 0.303 4.262 3.960 -0.001 0.000 0.255 89 G C 0.749 175.643 174.900 -0.009 0.000 1.205 89 G CA 0.086 45.180 45.100 -0.009 0.000 0.884 89 G HN 0.586 nan 8.290 nan 0.000 0.549 90 V N -0.373 119.535 119.914 -0.009 0.000 2.453 90 V HA -0.083 4.037 4.120 -0.001 0.000 0.247 90 V C 2.127 178.216 176.094 -0.008 0.000 1.048 90 V CA 2.565 64.859 62.300 -0.010 0.000 1.049 90 V CB -0.523 31.294 31.823 -0.010 0.000 0.672 90 V HN 0.666 nan 8.190 nan 0.000 0.457 91 D N 0.620 121.017 120.400 -0.006 0.000 2.123 91 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 91 D C 2.259 178.557 176.300 -0.004 0.000 0.992 91 D CA 1.818 55.816 54.000 -0.005 0.000 0.833 91 D CB -0.341 40.458 40.800 -0.002 0.000 0.954 91 D HN 0.575 nan 8.370 nan 0.000 0.455 92 A N 0.484 123.303 122.820 -0.003 0.000 1.940 92 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 92 A C 2.569 180.151 177.584 -0.003 0.000 1.176 92 A CA 1.328 53.364 52.037 -0.000 0.000 0.631 92 A CB -0.742 18.258 19.000 0.000 0.000 0.814 92 A HN 0.176 nan 8.150 nan 0.000 0.446 93 V N -0.170 119.741 119.914 -0.005 0.000 2.358 93 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 93 V C 2.660 178.747 176.094 -0.012 0.000 1.047 93 V CA 2.161 64.459 62.300 -0.003 0.000 1.035 93 V CB -0.720 31.099 31.823 -0.007 0.000 0.658 93 V HN 0.539 nan 8.190 nan 0.000 0.452 94 R N -0.245 120.246 120.500 -0.015 0.000 2.081 94 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 94 R C 2.254 178.534 176.300 -0.033 0.000 1.131 94 R CA 1.718 57.806 56.100 -0.020 0.000 0.960 94 R CB -0.376 29.916 30.300 -0.014 0.000 0.856 94 R HN 0.642 nan 8.270 nan 0.000 0.436 95 E N 0.238 120.419 120.200 -0.032 0.000 2.055 95 E HA -0.248 4.101 4.350 -0.001 0.000 0.209 95 E C 2.076 178.609 176.600 -0.111 0.000 1.036 95 E CA 2.070 58.442 56.400 -0.047 0.000 0.849 95 E CB -0.351 29.334 29.700 -0.025 0.000 0.767 95 E HN 0.090 nan 8.360 nan 0.000 0.461 96 V N 1.616 121.452 119.914 -0.130 0.000 2.252 96 V HA -0.330 3.789 4.120 -0.001 0.000 0.249 96 V C 2.781 178.749 176.094 -0.209 0.000 1.056 96 V CA 2.462 64.607 62.300 -0.259 0.000 1.022 96 V CB -1.486 30.265 31.823 -0.121 0.000 0.641 96 V HN 0.547 nan 8.190 nan 0.000 0.445 97 T N -1.441 113.069 114.554 -0.074 0.000 2.759 97 T HA -0.252 4.097 4.350 -0.001 0.000 0.269 97 T C 1.620 176.284 174.700 -0.060 0.000 1.042 97 T CA 1.841 63.922 62.100 -0.032 0.000 1.140 97 T CB -0.401 68.470 68.868 0.004 0.000 0.864 97 T HN 0.611 nan 8.240 nan 0.000 0.455 98 E N 1.396 121.555 120.200 -0.068 0.000 2.015 98 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 98 E C 2.413 178.974 176.600 -0.066 0.000 0.991 98 E CA 0.979 57.349 56.400 -0.051 0.000 0.802 98 E CB -0.123 29.555 29.700 -0.035 0.000 0.759 98 E HN 0.488 nan 8.360 nan 0.000 0.447 99 K N 0.680 121.016 120.400 -0.107 0.000 2.228 99 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 99 K C 2.040 178.587 176.600 -0.087 0.000 1.045 99 K CA 0.888 57.117 56.287 -0.097 0.000 0.931 99 K CB -0.235 32.158 32.500 -0.178 0.000 0.727 99 K HN 0.167 nan 8.250 nan 0.000 0.458 100 L N 1.229 122.361 121.223 -0.153 0.000 2.353 100 L HA -0.153 4.187 4.340 -0.001 0.000 0.220 100 L C 1.374 178.221 176.870 -0.039 0.000 1.133 100 L CA 0.651 55.440 54.840 -0.086 0.000 0.798 100 L CB -0.306 41.695 42.059 -0.097 0.000 0.922 100 L HN 0.266 nan 8.230 nan 0.000 0.445 101 N N -0.230 118.451 118.700 -0.031 0.000 2.424 101 N HA -0.018 4.721 4.740 -0.001 0.000 0.178 101 N C 0.134 175.649 175.510 0.008 0.000 1.060 101 N CA 0.289 53.322 53.050 -0.028 0.000 0.901 101 N CB 0.097 38.571 38.487 -0.022 0.000 0.979 101 N HN 0.442 nan 8.380 nan 0.000 0.451 102 E N 1.601 121.834 120.200 0.054 0.000 2.366 102 E HA 0.009 4.358 4.350 -0.001 0.000 0.266 102 E C -0.195 176.493 176.600 0.147 0.000 1.015 102 E CA -0.062 56.418 56.400 0.134 0.000 0.906 102 E CB 0.242 30.012 29.700 0.117 0.000 0.979 102 E HN 0.325 nan 8.360 nan 0.000 0.443 103 H N 1.466 120.550 119.070 0.025 0.000 3.195 103 H HA -0.066 4.489 4.556 -0.001 0.000 0.302 103 H C 0.453 175.808 175.328 0.046 0.000 0.950 103 H CA -0.085 55.979 56.048 0.027 0.000 1.398 103 H CB 0.225 29.999 29.762 0.019 0.000 1.377 103 H HN 0.616 nan 8.280 nan 0.000 0.572 104 A N 4.641 127.549 122.820 0.147 0.000 2.573 104 A HA -0.188 4.131 4.320 -0.001 0.000 0.266 104 A C 1.581 179.236 177.584 0.119 0.000 1.007 104 A CA 0.214 52.331 52.037 0.133 0.000 0.878 104 A CB -0.212 18.855 19.000 0.113 0.000 0.886 104 A HN 0.856 nan 8.150 nan 0.000 0.507 105 R N 1.530 122.098 120.500 0.113 0.000 2.226 105 R HA -0.149 4.190 4.340 -0.001 0.000 0.246 105 R C 1.287 177.602 176.300 0.024 0.000 1.161 105 R CA 1.679 57.821 56.100 0.069 0.000 0.997 105 R CB -0.214 30.127 30.300 0.069 0.000 0.870 105 R HN 0.753 nan 8.270 nan 0.000 0.465 106 L N -0.324 120.909 121.223 0.017 0.000 3.209 106 L HA 0.333 4.673 4.340 -0.001 0.000 0.279 106 L C -0.010 176.875 176.870 0.025 0.000 1.301 106 L CA -0.247 54.579 54.840 -0.023 0.000 1.004 106 L CB 0.674 42.647 42.059 -0.143 0.000 1.402 106 L HN 0.232 nan 8.230 nan 0.000 0.577 107 G N 0.569 109.399 108.800 0.051 0.000 2.412 107 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.297 107 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.297 107 G C 0.340 175.279 174.900 0.064 0.000 0.965 107 G CA 0.499 45.635 45.100 0.060 0.000 1.134 107 G HN 0.785 nan 8.290 nan 0.000 0.511 108 G N -0.917 107.935 108.800 0.087 0.000 3.214 108 G HA2 0.937 4.896 3.960 -0.001 0.000 0.188 108 G HA3 0.937 4.896 3.960 -0.001 0.000 0.188 108 G C -0.076 174.889 174.900 0.108 0.000 1.126 108 G CA 0.108 45.265 45.100 0.095 0.000 0.796 108 G HN 1.481 nan 8.290 nan 0.000 0.631 109 A N -0.576 122.322 122.820 0.130 0.000 2.295 109 A HA 0.758 5.078 4.320 -0.001 0.000 0.318 109 A C -0.387 177.286 177.584 0.149 0.000 1.134 109 A CA -0.436 51.704 52.037 0.173 0.000 0.827 109 A CB 0.858 20.038 19.000 0.299 0.000 1.136 109 A HN 0.439 nan 8.150 nan 0.000 0.493 110 K N 0.531 121.001 120.400 0.118 0.000 2.244 110 K HA 0.540 4.860 4.320 -0.001 0.000 0.260 110 K C -0.787 175.880 176.600 0.111 0.000 0.951 110 K CA -0.602 55.750 56.287 0.109 0.000 0.826 110 K CB 1.989 34.560 32.500 0.120 0.000 1.108 110 K HN 0.614 nan 8.250 nan 0.000 0.433 111 V N -0.198 119.796 119.914 0.134 0.000 2.628 111 V HA 0.674 4.793 4.120 -0.001 0.000 0.306 111 V C -0.688 175.476 176.094 0.116 0.000 1.045 111 V CA -0.741 61.667 62.300 0.181 0.000 0.905 111 V CB 1.798 33.833 31.823 0.352 0.000 0.997 111 V HN 0.414 nan 8.190 nan 0.000 0.436 112 V N 5.133 125.108 119.914 0.101 0.000 2.407 112 V HA 0.392 4.511 4.120 -0.001 0.000 0.291 112 V C -1.028 175.326 176.094 0.433 0.000 1.018 112 V CA -0.316 62.104 62.300 0.199 0.000 0.842 112 V CB 1.541 33.442 31.823 0.130 0.000 0.996 112 V HN 1.052 nan 8.190 nan 0.000 0.426 113 W N 6.656 128.035 121.300 0.133 0.000 2.278 113 W HA 0.649 5.309 4.660 -0.001 0.000 0.317 113 W C -0.831 175.794 176.519 0.177 0.000 1.030 113 W CA -1.310 56.160 57.345 0.207 0.000 1.334 113 W CB 1.284 30.807 29.460 0.106 0.000 1.215 113 W HN 0.345 nan 8.180 nan 0.000 0.405 114 V N 7.820 127.884 119.914 0.250 0.000 2.368 114 V HA 0.053 4.172 4.120 -0.001 0.000 0.266 114 V C 1.497 177.493 176.094 -0.162 0.000 1.045 114 V CA 0.663 62.961 62.300 -0.003 0.000 0.899 114 V CB 0.546 32.429 31.823 0.102 0.000 1.006 114 V HN 0.728 nan 8.190 nan 0.000 0.470 115 T N 1.036 115.295 114.554 -0.492 0.000 2.674 115 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 115 T C 0.591 175.250 174.700 -0.069 0.000 1.039 115 T CA 1.335 63.130 62.100 -0.508 0.000 1.150 115 T CB 0.016 68.505 68.868 -0.632 0.000 0.864 115 T HN 0.547 nan 8.240 nan 0.000 0.427 116 D N 0.156 120.521 120.400 -0.058 0.000 2.402 116 D HA 0.650 5.289 4.640 -0.001 0.000 0.252 116 D C 0.675 176.982 176.300 0.011 0.000 1.294 116 D CA -0.112 53.897 54.000 0.014 0.000 0.948 116 D CB 1.320 42.128 40.800 0.013 0.000 1.202 116 D HN 0.209 nan 8.370 nan 0.000 0.561 117 A N 3.159 126.002 122.820 0.037 0.000 2.131 117 A HA 0.037 4.356 4.320 -0.001 0.000 0.220 117 A C 2.033 179.624 177.584 0.011 0.000 1.158 117 A CA 1.717 53.769 52.037 0.025 0.000 0.665 117 A CB -0.316 18.708 19.000 0.040 0.000 0.795 117 A HN 0.599 nan 8.150 nan 0.000 0.460 118 A N -0.251 122.578 122.820 0.014 0.000 1.969 118 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 118 A C 1.968 179.551 177.584 -0.001 0.000 1.169 118 A CA 1.282 53.324 52.037 0.007 0.000 0.635 118 A CB -0.410 18.596 19.000 0.011 0.000 0.810 118 A HN 0.491 nan 8.150 nan 0.000 0.445 119 L N -0.456 120.765 121.223 -0.004 0.000 2.418 119 L HA 0.121 4.461 4.340 -0.001 0.000 0.218 119 L C 0.292 177.154 176.870 -0.013 0.000 1.125 119 L CA -0.227 54.607 54.840 -0.010 0.000 0.835 119 L CB -0.586 41.463 42.059 -0.017 0.000 0.953 119 L HN 0.261 nan 8.230 nan 0.000 0.454 120 L N 1.123 122.339 121.223 -0.013 0.000 2.601 120 L HA -0.052 4.288 4.340 -0.001 0.000 0.277 120 L C 0.789 177.651 176.870 -0.012 0.000 1.219 120 L CA 0.129 54.960 54.840 -0.014 0.000 0.915 120 L CB 0.062 42.112 42.059 -0.015 0.000 1.160 120 L HN 0.123 nan 8.230 nan 0.000 0.494 121 T N 1.893 116.440 114.554 -0.012 0.000 2.791 121 T HA -0.109 4.241 4.350 -0.001 0.000 0.323 121 T C 1.052 175.745 174.700 -0.011 0.000 1.082 121 T CA -0.201 61.892 62.100 -0.011 0.000 1.084 121 T CB 0.653 69.515 68.868 -0.010 0.000 0.992 121 T HN 0.714 nan 8.240 nan 0.000 0.547 122 D N 0.792 121.186 120.400 -0.009 0.000 2.104 122 D HA -0.130 4.509 4.640 -0.001 0.000 0.194 122 D C 2.147 178.440 176.300 -0.011 0.000 0.994 122 D CA 1.668 55.663 54.000 -0.010 0.000 0.830 122 D CB -0.262 40.534 40.800 -0.007 0.000 0.959 122 D HN 0.560 nan 8.370 nan 0.000 0.452 123 A N 0.443 123.257 122.820 -0.011 0.000 1.902 123 A HA 0.048 4.367 4.320 -0.001 0.000 0.217 123 A C 2.388 179.963 177.584 -0.014 0.000 1.181 123 A CA 2.294 54.325 52.037 -0.011 0.000 0.623 123 A CB -1.180 17.814 19.000 -0.009 0.000 0.818 123 A HN 0.332 nan 8.150 nan 0.000 0.443 124 A N 0.092 122.904 122.820 -0.014 0.000 1.859 124 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 124 A C 2.572 180.142 177.584 -0.024 0.000 1.198 124 A CA 2.677 54.703 52.037 -0.017 0.000 0.629 124 A CB -1.304 17.687 19.000 -0.016 0.000 0.830 124 A HN 1.194 nan 8.150 nan 0.000 0.446 125 A N 0.119 122.925 122.820 -0.024 0.000 1.892 125 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 125 A C 1.986 179.549 177.584 -0.035 0.000 1.188 125 A CA 1.850 53.869 52.037 -0.031 0.000 0.631 125 A CB -0.880 18.105 19.000 -0.025 0.000 0.822 125 A HN 0.682 nan 8.150 nan 0.000 0.447 126 N N 0.137 118.822 118.700 -0.026 0.000 2.166 126 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 126 N C 1.903 177.396 175.510 -0.029 0.000 1.019 126 N CA 1.330 54.364 53.050 -0.026 0.000 0.856 126 N CB -0.319 38.157 38.487 -0.018 0.000 0.993 126 N HN 0.508 nan 8.380 nan 0.000 0.426 127 A N 0.940 123.744 122.820 -0.027 0.000 2.070 127 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 127 A C 2.059 179.621 177.584 -0.037 0.000 1.159 127 A CA 0.753 52.775 52.037 -0.026 0.000 0.656 127 A CB -0.312 18.676 19.000 -0.021 0.000 0.800 127 A HN 0.174 nan 8.150 nan 0.000 0.453 128 L N -0.794 120.397 121.223 -0.053 0.000 2.492 128 L HA 0.161 4.501 4.340 -0.001 0.000 0.223 128 L C 1.993 178.796 176.870 -0.111 0.000 1.132 128 L CA 0.823 55.609 54.840 -0.090 0.000 0.850 128 L CB -0.298 41.697 42.059 -0.106 0.000 0.966 128 L HN 0.374 nan 8.230 nan 0.000 0.454 129 L N -0.923 120.257 121.223 -0.071 0.000 2.005 129 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 129 L C 2.477 179.319 176.870 -0.048 0.000 1.072 129 L CA 1.417 56.221 54.840 -0.060 0.000 0.744 129 L CB -0.423 41.615 42.059 -0.036 0.000 0.895 129 L HN 0.198 nan 8.230 nan 0.000 0.433 130 K N -0.834 119.546 120.400 -0.034 0.000 2.103 130 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 130 K C 2.008 178.597 176.600 -0.020 0.000 1.052 130 K CA 1.599 57.873 56.287 -0.022 0.000 0.945 130 K CB -0.135 32.355 32.500 -0.017 0.000 0.722 130 K HN 0.307 nan 8.250 nan 0.000 0.443 131 T N 1.992 116.533 114.554 -0.022 0.000 2.821 131 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 131 T C 1.726 176.433 174.700 0.011 0.000 1.046 131 T CA 0.842 62.949 62.100 0.012 0.000 1.139 131 T CB -0.093 68.806 68.868 0.052 0.000 0.871 131 T HN 0.078 nan 8.240 nan 0.000 0.454 132 L N 0.920 122.083 121.223 -0.101 0.000 2.291 132 L HA 0.124 4.464 4.340 -0.001 0.000 0.214 132 L C 2.365 179.280 176.870 0.074 0.000 1.120 132 L CA 1.485 56.223 54.840 -0.170 0.000 0.799 132 L CB -0.316 41.553 42.059 -0.317 0.000 0.925 132 L HN 0.234 nan 8.230 nan 0.000 0.446 133 E N 0.378 120.607 120.200 0.048 0.000 2.076 133 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 133 E C -0.093 176.543 176.600 0.059 0.000 0.979 133 E CA 0.983 57.442 56.400 0.098 0.000 0.807 133 E CB 0.238 29.963 29.700 0.041 0.000 0.761 133 E HN 0.654 nan 8.360 nan 0.000 0.454 134 E N 0.924 121.104 120.200 -0.032 0.000 2.908 134 E HA 0.302 4.651 4.350 -0.001 0.000 0.291 134 E C -2.657 173.868 176.600 -0.127 0.000 1.154 134 E CA -1.936 54.386 56.400 -0.130 0.000 0.784 134 E CB 1.400 31.051 29.700 -0.082 0.000 1.500 134 E HN 0.044 nan 8.360 nan 0.000 0.382 135 P HA 0.368 nan 4.420 nan 0.000 0.282 135 P C -2.281 174.925 177.300 -0.157 0.000 1.287 135 P CA -1.287 61.765 63.100 -0.081 0.000 0.792 135 P CB -0.209 31.489 31.700 -0.004 0.000 1.163 136 P HA 0.165 nan 4.420 nan 0.000 0.281 136 P C -0.526 176.641 177.300 -0.222 0.000 1.274 136 P CA -0.097 62.907 63.100 -0.160 0.000 0.794 136 P CB -0.193 31.422 31.700 -0.141 0.000 1.201 137 A N -0.333 122.366 122.820 -0.201 0.000 2.279 137 A HA 0.342 4.661 4.320 -0.001 0.000 0.303 137 A C 0.314 177.739 177.584 -0.265 0.000 1.108 137 A CA -0.362 51.540 52.037 -0.224 0.000 0.830 137 A CB -0.204 18.712 19.000 -0.141 0.000 1.106 137 A HN 0.625 nan 8.150 nan 0.000 0.493 138 E N -0.662 119.332 120.200 -0.344 0.000 2.539 138 E HA -0.153 4.196 4.350 -0.001 0.000 0.253 138 E C -0.398 175.890 176.600 -0.520 0.000 1.145 138 E CA 1.458 57.678 56.400 -0.300 0.000 0.738 138 E CB -2.404 27.291 29.700 -0.008 0.000 1.308 138 E HN 0.646 nan 8.360 nan 0.000 0.409 139 T N 0.206 114.280 114.554 -0.800 0.000 2.795 139 T HA 0.494 4.844 4.350 -0.001 0.000 0.282 139 T C -0.114 173.994 174.700 -0.987 0.000 0.980 139 T CA -0.344 61.348 62.100 -0.679 0.000 1.012 139 T CB 0.626 69.221 68.868 -0.455 0.000 0.936 139 T HN 0.136 nan 8.240 nan 0.000 0.457 140 W N 2.649 123.853 121.300 -0.161 0.000 2.619 140 W HA 0.626 5.285 4.660 -0.001 0.000 0.327 140 W C -1.014 175.301 176.519 -0.339 0.000 1.027 140 W CA -0.993 56.261 57.345 -0.151 0.000 1.233 140 W CB 0.848 30.263 29.460 -0.075 0.000 1.370 140 W HN 0.479 nan 8.180 nan 0.000 0.453 141 F N 2.635 122.580 119.950 -0.008 0.000 2.422 141 F HA 0.624 5.150 4.527 -0.001 0.000 0.333 141 F C -0.372 175.147 175.800 -0.468 0.000 1.095 141 F CA -1.056 56.905 58.000 -0.065 0.000 1.038 141 F CB 0.892 39.925 39.000 0.055 0.000 1.156 141 F HN 0.012 nan 8.300 nan 0.000 0.483 142 F N 3.709 123.965 119.950 0.510 0.000 2.539 142 F HA 0.559 5.085 4.527 -0.001 0.000 0.328 142 F C -0.741 175.314 175.800 0.425 0.000 1.148 142 F CA -0.766 57.482 58.000 0.413 0.000 0.940 142 F CB 1.118 40.325 39.000 0.344 0.000 1.194 142 F HN 0.081 nan 8.300 nan 0.000 0.438 143 L N 2.981 124.469 121.223 0.442 0.000 2.330 143 L HA 0.986 5.325 4.340 -0.001 0.000 0.271 143 L C -0.292 176.772 176.870 0.323 0.000 1.013 143 L CA -1.135 53.900 54.840 0.325 0.000 0.816 143 L CB 1.999 44.164 42.059 0.177 0.000 1.287 143 L HN 0.681 nan 8.230 nan 0.000 0.435 144 A N 0.792 123.776 122.820 0.273 0.000 2.422 144 A HA 0.874 5.193 4.320 -0.001 0.000 0.302 144 A C -0.580 177.101 177.584 0.161 0.000 1.041 144 A CA -0.421 51.762 52.037 0.244 0.000 0.708 144 A CB 1.738 20.927 19.000 0.315 0.000 1.257 144 A HN 0.707 nan 8.150 nan 0.000 0.414 145 T N -0.987 113.645 114.554 0.130 0.000 2.838 145 T HA 0.528 4.877 4.350 -0.001 0.000 0.292 145 T C 0.845 175.592 174.700 0.079 0.000 1.113 145 T CA -0.737 61.416 62.100 0.088 0.000 1.008 145 T CB 1.749 70.648 68.868 0.053 0.000 1.259 145 T HN 0.572 nan 8.240 nan 0.000 0.520 146 R N 0.006 120.537 120.500 0.053 0.000 2.066 146 R HA 0.123 4.462 4.340 -0.001 0.000 0.224 146 R C -0.020 176.283 176.300 0.006 0.000 1.122 146 R CA 1.093 57.215 56.100 0.038 0.000 0.974 146 R CB 0.103 30.418 30.300 0.025 0.000 0.871 146 R HN 0.717 nan 8.270 nan 0.000 0.435 147 E N -0.339 119.860 120.200 -0.002 0.000 2.460 147 E HA 0.236 4.585 4.350 -0.001 0.000 0.249 147 E C -2.289 174.300 176.600 -0.019 0.000 0.962 147 E CA -2.090 54.296 56.400 -0.023 0.000 0.787 147 E CB 1.779 31.467 29.700 -0.021 0.000 1.341 147 E HN -0.081 nan 8.360 nan 0.000 0.407 148 P HA -0.146 nan 4.420 nan 0.000 0.219 148 P C 0.585 177.873 177.300 -0.021 0.000 1.146 148 P CA 0.916 64.004 63.100 -0.020 0.000 0.808 148 P CB 0.387 32.069 31.700 -0.030 0.000 0.779 149 E N -0.902 119.282 120.200 -0.027 0.000 2.338 149 E HA -0.120 4.229 4.350 -0.001 0.000 0.197 149 E C 1.718 178.310 176.600 -0.013 0.000 1.007 149 E CA 0.538 56.925 56.400 -0.021 0.000 0.849 149 E CB -0.194 29.491 29.700 -0.025 0.000 0.774 149 E HN 0.293 nan 8.360 nan 0.000 0.506 150 R N 0.425 120.919 120.500 -0.011 0.000 2.319 150 R HA 0.054 4.393 4.340 -0.001 0.000 0.204 150 R C -0.136 176.161 176.300 -0.005 0.000 0.954 150 R CA -0.131 55.965 56.100 -0.006 0.000 1.066 150 R CB 0.199 30.496 30.300 -0.004 0.000 0.991 150 R HN -0.081 nan 8.270 nan 0.000 0.486 151 L N 1.201 122.421 121.223 -0.007 0.000 2.329 151 L HA 0.263 4.603 4.340 -0.001 0.000 0.279 151 L C -0.824 176.040 176.870 -0.009 0.000 1.014 151 L CA -1.072 53.764 54.840 -0.006 0.000 0.814 151 L CB 1.368 43.424 42.059 -0.004 0.000 1.257 151 L HN -0.086 nan 8.230 nan 0.000 0.424 152 L N 5.031 126.248 121.223 -0.010 0.000 2.771 152 L HA -0.023 4.316 4.340 -0.001 0.000 0.278 152 L C 1.650 178.513 176.870 -0.012 0.000 1.175 152 L CA 1.389 56.223 54.840 -0.011 0.000 0.973 152 L CB -0.564 41.487 42.059 -0.014 0.000 1.286 152 L HN 0.936 nan 8.230 nan 0.000 0.481 153 A N 3.942 126.757 122.820 -0.009 0.000 1.792 153 A HA -0.445 3.875 4.320 -0.001 0.000 0.277 153 A C 2.000 179.579 177.584 -0.009 0.000 2.778 153 A CA 3.458 55.490 52.037 -0.008 0.000 0.839 153 A CB -1.656 17.340 19.000 -0.007 0.000 0.828 153 A HN 0.981 nan 8.150 nan 0.000 0.533 154 T N -3.352 111.196 114.554 -0.010 0.000 3.057 154 T HA 0.242 4.591 4.350 -0.001 0.000 0.254 154 T C 1.543 176.235 174.700 -0.013 0.000 1.094 154 T CA 1.194 63.289 62.100 -0.009 0.000 1.088 154 T CB -0.035 68.827 68.868 -0.009 0.000 0.934 154 T HN 0.836 nan 8.240 nan 0.000 0.497 155 L N 0.693 121.905 121.223 -0.019 0.000 2.202 155 L HA 0.458 4.798 4.340 -0.001 0.000 0.205 155 L C 2.420 179.275 176.870 -0.026 0.000 1.083 155 L CA 1.149 55.971 54.840 -0.030 0.000 0.790 155 L CB -0.886 41.150 42.059 -0.038 0.000 0.942 155 L HN 0.075 nan 8.230 nan 0.000 0.452 156 R N -0.055 120.434 120.500 -0.019 0.000 2.159 156 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 156 R C 2.092 178.382 176.300 -0.018 0.000 1.131 156 R CA 1.361 57.450 56.100 -0.018 0.000 0.982 156 R CB -0.167 30.125 30.300 -0.015 0.000 0.868 156 R HN 0.706 nan 8.270 nan 0.000 0.453 157 S N -0.957 114.737 115.700 -0.009 0.000 2.558 157 S HA 0.054 4.523 4.470 -0.001 0.000 0.217 157 S C 1.476 176.086 174.600 0.016 0.000 0.975 157 S CA -0.100 58.101 58.200 0.002 0.000 0.912 157 S CB 0.239 63.443 63.200 0.007 0.000 0.776 157 S HN 0.262 nan 8.310 nan 0.000 0.526 158 R N -0.180 120.325 120.500 0.010 0.000 2.276 158 R HA 0.366 4.705 4.340 -0.001 0.000 0.196 158 R C 0.193 176.500 176.300 0.012 0.000 0.961 158 R CA 0.234 56.359 56.100 0.041 0.000 1.024 158 R CB -0.143 30.178 30.300 0.036 0.000 0.940 158 R HN 0.383 nan 8.270 nan 0.000 0.480 159 C N 0.483 119.743 119.300 -0.066 0.000 2.349 159 C HA 0.486 4.945 4.460 -0.001 0.000 0.361 159 C C 0.201 175.004 174.990 -0.312 0.000 1.189 159 C CA -1.054 57.844 59.018 -0.200 0.000 2.155 159 C CB 1.268 28.938 27.740 -0.117 0.000 2.336 159 C HN 0.403 nan 8.230 nan 0.000 0.540 160 R N 1.134 121.288 120.500 -0.576 0.000 2.407 160 R HA 0.687 5.026 4.340 -0.001 0.000 0.303 160 R C -1.040 175.180 176.300 -0.134 0.000 0.981 160 R CA -0.372 55.502 56.100 -0.376 0.000 0.905 160 R CB 0.527 30.517 30.300 -0.516 0.000 1.099 160 R HN 0.601 nan 8.270 nan 0.000 0.459 161 L N 3.098 124.301 121.223 -0.034 0.000 2.350 161 L HA 0.357 4.696 4.340 -0.001 0.000 0.275 161 L C -1.077 175.875 176.870 0.135 0.000 1.099 161 L CA -0.112 54.753 54.840 0.042 0.000 0.808 161 L CB 1.003 43.074 42.059 0.019 0.000 1.149 161 L HN 0.863 nan 8.230 nan 0.000 0.442 162 H N 3.302 122.421 119.070 0.082 0.000 2.840 162 H HA 0.328 4.884 4.556 -0.001 0.000 0.340 162 H C -1.760 173.685 175.328 0.195 0.000 1.004 162 H CA -0.530 55.589 56.048 0.118 0.000 1.288 162 H CB 0.831 30.661 29.762 0.114 0.000 1.607 162 H HN 0.523 nan 8.280 nan 0.000 0.522 163 Y N 5.665 125.696 120.300 -0.448 0.000 2.326 163 Y HA 0.350 4.899 4.550 -0.001 0.000 0.337 163 Y C -1.298 174.425 175.900 -0.294 0.000 1.023 163 Y CA -1.470 56.477 58.100 -0.255 0.000 1.143 163 Y CB 0.715 39.076 38.460 -0.166 0.000 1.183 163 Y HN 0.671 nan 8.280 nan 0.000 0.485 164 L N 6.978 128.234 121.223 0.056 0.000 2.407 164 L HA 0.567 4.906 4.340 -0.001 0.000 0.261 164 L C 0.012 176.678 176.870 -0.340 0.000 1.108 164 L CA -0.265 54.529 54.840 -0.076 0.000 0.995 164 L CB -0.581 41.570 42.059 0.153 0.000 1.349 164 L HN 0.772 nan 8.230 nan 0.000 0.423 165 A N 5.165 127.487 122.820 -0.830 0.000 2.425 165 A HA 0.658 4.977 4.320 -0.001 0.000 0.249 165 A C -2.318 175.039 177.584 -0.378 0.000 1.084 165 A CA -0.895 50.653 52.037 -0.816 0.000 0.781 165 A CB -0.392 18.103 19.000 -0.842 0.000 1.019 165 A HN 0.497 nan 8.150 nan 0.000 0.490 166 P HA 0.442 nan 4.420 nan 0.000 0.281 166 P C -2.668 174.419 177.300 -0.355 0.000 1.249 166 P CA -1.512 61.364 63.100 -0.373 0.000 0.810 166 P CB -0.152 31.379 31.700 -0.282 0.000 1.008 167 P HA 0.214 nan 4.420 nan 0.000 0.269 167 P C -2.319 174.877 177.300 -0.173 0.000 1.209 167 P CA -1.043 61.881 63.100 -0.292 0.000 0.776 167 P CB -1.281 30.271 31.700 -0.248 0.000 0.876 168 P HA -0.129 nan 4.420 nan 0.000 0.266 168 P C 1.072 178.368 177.300 -0.007 0.000 1.162 168 P CA 0.642 63.718 63.100 -0.041 0.000 0.758 168 P CB 0.408 32.099 31.700 -0.014 0.000 0.774 169 E N 1.318 121.511 120.200 -0.012 0.000 2.058 169 E HA -0.308 4.041 4.350 -0.001 0.000 0.194 169 E C 1.726 178.336 176.600 0.017 0.000 0.997 169 E CA 1.297 57.692 56.400 -0.008 0.000 0.801 169 E CB -0.003 29.696 29.700 -0.002 0.000 0.746 169 E HN 0.414 nan 8.360 nan 0.000 0.450 170 Q N -0.096 119.726 119.800 0.037 0.000 2.061 170 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 170 Q C 1.824 177.879 176.000 0.091 0.000 0.984 170 Q CA 1.707 57.542 55.803 0.053 0.000 0.846 170 Q CB -0.601 28.172 28.738 0.057 0.000 0.902 170 Q HN 0.390 nan 8.270 nan 0.000 0.421 171 Y N -0.042 120.254 120.300 -0.007 0.000 2.128 171 Y HA -0.235 4.314 4.550 -0.001 0.000 0.284 171 Y C 2.043 177.975 175.900 0.054 0.000 1.154 171 Y CA 1.930 60.043 58.100 0.021 0.000 1.149 171 Y CB -0.802 37.646 38.460 -0.019 0.000 0.976 171 Y HN 0.191 nan 8.280 nan 0.000 0.505 172 A N -1.090 121.727 122.820 -0.005 0.000 1.930 172 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 172 A C 2.338 179.918 177.584 -0.007 0.000 1.175 172 A CA 1.882 53.877 52.037 -0.070 0.000 0.627 172 A CB -1.177 17.757 19.000 -0.110 0.000 0.815 172 A HN 0.324 nan 8.150 nan 0.000 0.443 173 V N -0.483 119.419 119.914 -0.019 0.000 2.379 173 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 173 V C 2.691 178.752 176.094 -0.055 0.000 1.044 173 V CA 2.330 64.611 62.300 -0.032 0.000 1.036 173 V CB -1.244 30.565 31.823 -0.023 0.000 0.664 173 V HN 0.576 nan 8.190 nan 0.000 0.453 174 T N -0.504 114.020 114.554 -0.051 0.000 2.788 174 T HA -0.245 4.104 4.350 -0.001 0.000 0.268 174 T C 1.555 176.205 174.700 -0.082 0.000 1.044 174 T CA 1.633 63.694 62.100 -0.066 0.000 1.139 174 T CB -0.381 68.466 68.868 -0.035 0.000 0.867 174 T HN 0.716 nan 8.240 nan 0.000 0.454 175 W N 1.871 122.979 121.300 -0.320 0.000 2.302 175 W HA -0.201 4.458 4.660 -0.001 0.000 0.320 175 W C 1.718 178.145 176.519 -0.153 0.000 1.241 175 W CA 1.125 58.312 57.345 -0.263 0.000 1.264 175 W CB -0.631 28.672 29.460 -0.262 0.000 1.154 175 W HN 0.237 nan 8.180 nan 0.000 0.483 176 L N 1.416 122.535 121.223 -0.173 0.000 1.994 176 L HA -0.283 4.056 4.340 -0.001 0.000 0.208 176 L C 2.870 179.519 176.870 -0.369 0.000 1.071 176 L CA 2.105 56.762 54.840 -0.305 0.000 0.745 176 L CB -1.174 40.777 42.059 -0.179 0.000 0.892 176 L HN 0.016 nan 8.230 nan 0.000 0.431 177 S N -0.552 114.985 115.700 -0.273 0.000 2.461 177 S HA -0.287 4.182 4.470 -0.001 0.000 0.246 177 S C 1.890 176.331 174.600 -0.265 0.000 1.007 177 S CA 1.328 59.378 58.200 -0.250 0.000 0.976 177 S CB -0.545 62.553 63.200 -0.170 0.000 0.763 177 S HN 0.435 nan 8.310 nan 0.000 0.508 178 R N 0.538 120.839 120.500 -0.331 0.000 2.312 178 R HA 0.135 4.474 4.340 -0.001 0.000 0.205 178 R C 1.158 177.229 176.300 -0.383 0.000 0.904 178 R CA 0.363 56.265 56.100 -0.330 0.000 1.052 178 R CB 0.231 30.329 30.300 -0.336 0.000 1.014 178 R HN 0.459 nan 8.270 nan 0.000 0.503 179 E N -0.244 119.692 120.200 -0.439 0.000 2.364 179 E HA 0.096 4.445 4.350 -0.001 0.000 0.203 179 E C 0.307 176.730 176.600 -0.295 0.000 0.888 179 E CA 0.362 56.539 56.400 -0.371 0.000 0.989 179 E CB 0.992 30.440 29.700 -0.420 0.000 0.985 179 E HN 0.035 nan 8.360 nan 0.000 0.499 180 V N 1.203 120.898 119.914 -0.365 0.000 3.001 180 V HA 0.449 4.568 4.120 -0.001 0.000 0.314 180 V C -0.130 175.754 176.094 -0.350 0.000 1.099 180 V CA -1.122 60.953 62.300 -0.375 0.000 0.989 180 V CB 1.673 33.130 31.823 -0.610 0.000 1.040 180 V HN 0.118 nan 8.190 nan 0.000 0.434 181 T N 1.171 115.560 114.554 -0.275 0.000 2.801 181 T HA 0.799 5.149 4.350 -0.001 0.000 0.306 181 T C -0.500 174.066 174.700 -0.222 0.000 1.020 181 T CA -0.511 61.458 62.100 -0.219 0.000 0.948 181 T CB 0.570 69.351 68.868 -0.145 0.000 0.962 181 T HN 0.434 nan 8.240 nan 0.000 0.465 182 M N 2.012 121.460 119.600 -0.253 0.000 2.755 182 M HA 0.493 4.972 4.480 -0.001 0.000 0.273 182 M C 0.175 176.390 176.300 -0.141 0.000 1.278 182 M CA -0.791 54.380 55.300 -0.215 0.000 0.819 182 M CB 2.240 34.600 32.600 -0.400 0.000 1.694 182 M HN 0.791 nan 8.290 nan 0.000 0.460 183 S N 0.714 116.375 115.700 -0.065 0.000 2.579 183 S HA 0.126 4.595 4.470 -0.001 0.000 0.275 183 S C 0.807 175.381 174.600 -0.045 0.000 1.345 183 S CA -0.225 57.955 58.200 -0.032 0.000 1.031 183 S CB 0.852 64.063 63.200 0.018 0.000 0.892 183 S HN 0.603 nan 8.310 nan 0.000 0.529 184 Q N 1.025 120.804 119.800 -0.036 0.000 2.135 184 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 184 Q C 1.271 177.268 176.000 -0.005 0.000 0.981 184 Q CA 1.807 57.590 55.803 -0.033 0.000 0.856 184 Q CB -0.507 28.217 28.738 -0.024 0.000 0.902 184 Q HN 0.784 nan 8.270 nan 0.000 0.425 185 D N 0.043 120.454 120.400 0.018 0.000 2.117 185 D HA -0.069 4.570 4.640 -0.001 0.000 0.198 185 D C 1.730 178.080 176.300 0.083 0.000 0.982 185 D CA 1.255 55.282 54.000 0.044 0.000 0.828 185 D CB -0.119 40.709 40.800 0.047 0.000 0.967 185 D HN 0.219 nan 8.370 nan 0.000 0.464 186 A N 0.976 123.856 122.820 0.099 0.000 1.851 186 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 186 A C 2.354 180.021 177.584 0.137 0.000 1.195 186 A CA 1.167 53.305 52.037 0.167 0.000 0.622 186 A CB -0.966 18.106 19.000 0.119 0.000 0.831 186 A HN 0.200 nan 8.150 nan 0.000 0.444 187 L N -1.217 120.028 121.223 0.037 0.000 1.941 187 L HA -0.249 4.090 4.340 -0.001 0.000 0.224 187 L C 2.483 179.399 176.870 0.077 0.000 1.081 187 L CA 1.597 56.447 54.840 0.017 0.000 0.784 187 L CB -0.983 41.013 42.059 -0.105 0.000 0.894 187 L HN 0.421 nan 8.230 nan 0.000 0.436 188 L N 0.135 121.384 121.223 0.042 0.000 2.151 188 L HA -0.302 4.037 4.340 -0.001 0.000 0.219 188 L C 2.474 179.390 176.870 0.077 0.000 1.083 188 L CA 2.336 57.205 54.840 0.048 0.000 0.782 188 L CB -1.102 40.977 42.059 0.034 0.000 0.891 188 L HN 0.345 nan 8.230 nan 0.000 0.439 189 A N -1.465 121.424 122.820 0.116 0.000 1.861 189 A HA 0.130 4.449 4.320 -0.001 0.000 0.212 189 A C 2.443 180.117 177.584 0.150 0.000 1.199 189 A CA 1.476 53.590 52.037 0.129 0.000 0.613 189 A CB -1.037 18.064 19.000 0.169 0.000 0.846 189 A HN 0.509 nan 8.150 nan 0.000 0.446 190 A N -0.113 122.829 122.820 0.203 0.000 1.903 190 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 190 A C 2.168 179.843 177.584 0.152 0.000 1.191 190 A CA 1.961 54.105 52.037 0.179 0.000 0.638 190 A CB -0.820 18.251 19.000 0.119 0.000 0.823 190 A HN 0.780 nan 8.150 nan 0.000 0.451 191 L N -1.209 120.092 121.223 0.130 0.000 2.191 191 L HA -0.082 4.257 4.340 -0.001 0.000 0.212 191 L C 2.385 179.302 176.870 0.079 0.000 1.103 191 L CA 1.982 56.875 54.840 0.088 0.000 0.769 191 L CB -0.225 41.864 42.059 0.050 0.000 0.908 191 L HN 0.348 nan 8.230 nan 0.000 0.438 192 R N -1.650 118.902 120.500 0.087 0.000 2.223 192 R HA 0.144 4.484 4.340 -0.001 0.000 0.198 192 R C 2.098 178.465 176.300 0.112 0.000 0.984 192 R CA 0.419 56.566 56.100 0.080 0.000 1.018 192 R CB -0.021 30.316 30.300 0.062 0.000 0.945 192 R HN 0.329 nan 8.270 nan 0.000 0.479 193 L N -0.364 120.938 121.223 0.133 0.000 2.141 193 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 193 L C 1.105 178.150 176.870 0.292 0.000 1.094 193 L CA 1.105 56.060 54.840 0.192 0.000 0.763 193 L CB 0.085 42.243 42.059 0.165 0.000 0.908 193 L HN 0.011 nan 8.230 nan 0.000 0.437 194 S N -0.371 115.452 115.700 0.204 0.000 2.618 194 S HA 0.385 4.855 4.470 -0.001 0.000 0.242 194 S C 1.139 175.808 174.600 0.114 0.000 0.972 194 S CA 0.367 58.672 58.200 0.175 0.000 1.004 194 S CB 0.413 63.703 63.200 0.150 0.000 0.778 194 S HN 0.416 nan 8.310 nan 0.000 0.459 195 A N 0.224 123.116 122.820 0.121 0.000 2.945 195 A HA -0.115 4.204 4.320 -0.001 0.000 0.263 195 A C 1.580 179.188 177.584 0.040 0.000 1.293 195 A CA 1.231 53.318 52.037 0.083 0.000 0.944 195 A CB -1.959 17.084 19.000 0.071 0.000 1.093 195 A HN 1.581 nan 8.150 nan 0.000 0.786 196 G N -2.518 106.294 108.800 0.021 0.000 2.284 196 G HA2 0.177 4.136 3.960 -0.001 0.000 0.201 196 G HA3 0.177 4.136 3.960 -0.001 0.000 0.201 196 G C 0.649 175.488 174.900 -0.101 0.000 0.998 196 G CA 1.063 46.142 45.100 -0.034 0.000 0.651 196 G HN 2.409 nan 8.290 nan 0.000 0.489 197 S N 2.509 118.162 115.700 -0.078 0.000 2.474 197 S HA 0.658 5.128 4.470 -0.001 0.000 0.276 197 S C -1.784 172.735 174.600 -0.135 0.000 1.227 197 S CA -0.711 57.399 58.200 -0.149 0.000 1.050 197 S CB 1.669 64.836 63.200 -0.055 0.000 0.939 197 S HN 0.197 nan 8.310 nan 0.000 0.490 198 P HA 0.359 nan 4.420 nan 0.000 0.273 198 P C 1.351 178.646 177.300 -0.007 0.000 1.250 198 P CA 0.640 63.684 63.100 -0.093 0.000 0.793 198 P CB 0.169 31.767 31.700 -0.170 0.000 1.011 199 G N 0.258 109.148 108.800 0.150 0.000 2.609 199 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.235 199 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.235 199 G C 1.365 176.360 174.900 0.158 0.000 1.177 199 G CA 0.837 46.033 45.100 0.160 0.000 0.707 199 G HN 0.705 nan 8.290 nan 0.000 0.513 200 A N 0.769 123.653 122.820 0.107 0.000 1.930 200 A HA 0.445 4.764 4.320 -0.001 0.000 0.217 200 A C 2.884 180.561 177.584 0.155 0.000 1.175 200 A CA 3.026 55.142 52.037 0.132 0.000 0.627 200 A CB -0.935 18.126 19.000 0.102 0.000 0.815 200 A HN 1.931 nan 8.150 nan 0.000 0.443 201 A N -0.029 122.878 122.820 0.145 0.000 1.834 201 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 201 A C 2.186 179.931 177.584 0.268 0.000 1.203 201 A CA 1.571 53.721 52.037 0.188 0.000 0.621 201 A CB -1.031 18.067 19.000 0.164 0.000 0.841 201 A HN 0.673 nan 8.150 nan 0.000 0.446 202 L N -0.664 120.712 121.223 0.255 0.000 2.103 202 L HA -0.296 4.043 4.340 -0.001 0.000 0.215 202 L C 2.791 179.830 176.870 0.282 0.000 1.080 202 L CA 1.755 56.757 54.840 0.270 0.000 0.764 202 L CB -0.404 41.776 42.059 0.202 0.000 0.890 202 L HN 0.480 nan 8.230 nan 0.000 0.435 203 A N 0.042 122.999 122.820 0.228 0.000 1.903 203 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 203 A C 2.130 179.823 177.584 0.181 0.000 1.191 203 A CA 2.203 54.358 52.037 0.197 0.000 0.638 203 A CB -0.943 18.168 19.000 0.184 0.000 0.823 203 A HN 0.536 nan 8.150 nan 0.000 0.451 204 L N -2.133 119.181 121.223 0.152 0.000 2.043 204 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 204 L C 2.470 179.305 176.870 -0.058 0.000 1.075 204 L CA 1.637 56.507 54.840 0.051 0.000 0.752 204 L CB -0.612 41.409 42.059 -0.063 0.000 0.891 204 L HN 0.440 nan 8.230 nan 0.000 0.432 205 F N -0.597 119.350 119.950 -0.005 0.000 2.325 205 F HA -0.134 4.393 4.527 -0.001 0.000 0.299 205 F C 2.671 178.470 175.800 -0.002 0.000 1.090 205 F CA 0.819 58.763 58.000 -0.093 0.000 1.392 205 F CB -0.353 38.508 39.000 -0.232 0.000 1.053 205 F HN 0.089 nan 8.300 nan 0.000 0.521 206 Q N 0.280 120.198 119.800 0.197 0.000 2.187 206 Q HA 0.040 4.379 4.340 -0.001 0.000 0.199 206 Q C 1.861 177.934 176.000 0.121 0.000 0.957 206 Q CA 0.820 56.708 55.803 0.142 0.000 0.857 206 Q CB -0.427 28.391 28.738 0.134 0.000 0.929 206 Q HN 0.445 nan 8.270 nan 0.000 0.453 207 G N 0.643 109.521 108.800 0.129 0.000 2.514 207 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.245 207 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.245 207 G C 0.055 175.021 174.900 0.110 0.000 1.488 207 G CA -0.168 45.003 45.100 0.117 0.000 1.063 207 G HN 0.038 nan 8.290 nan 0.000 0.557 208 D N -0.983 119.478 120.400 0.101 0.000 2.339 208 D HA 0.022 4.661 4.640 -0.001 0.000 0.217 208 D C 2.041 178.399 176.300 0.096 0.000 1.050 208 D CA -0.077 53.975 54.000 0.087 0.000 0.856 208 D CB 0.087 40.930 40.800 0.073 0.000 0.922 208 D HN 0.142 nan 8.370 nan 0.000 0.518 209 N N -0.054 118.726 118.700 0.133 0.000 2.028 209 N HA -0.156 4.584 4.740 -0.001 0.000 0.194 209 N C 1.579 177.174 175.510 0.143 0.000 1.050 209 N CA 0.769 53.935 53.050 0.194 0.000 0.848 209 N CB -0.473 38.154 38.487 0.232 0.000 1.038 209 N HN 0.353 nan 8.380 nan 0.000 0.423 210 W N 1.913 123.129 121.300 -0.140 0.000 2.342 210 W HA -0.157 4.502 4.660 -0.001 0.000 0.297 210 W C 1.721 178.123 176.519 -0.194 0.000 1.213 210 W CA 1.107 58.276 57.345 -0.292 0.000 1.251 210 W CB -0.163 29.079 29.460 -0.363 0.000 1.136 210 W HN 0.290 nan 8.180 nan 0.000 0.526 211 Q N -0.131 119.698 119.800 0.050 0.000 2.226 211 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 211 Q C 2.391 178.335 176.000 -0.093 0.000 0.975 211 Q CA 1.815 57.604 55.803 -0.023 0.000 0.866 211 Q CB -0.260 28.502 28.738 0.040 0.000 0.915 211 Q HN 0.249 nan 8.270 nan 0.000 0.440 212 A N 0.386 123.175 122.820 -0.053 0.000 1.970 212 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 212 A C 1.896 179.467 177.584 -0.022 0.000 1.170 212 A CA 1.005 53.044 52.037 0.003 0.000 0.645 212 A CB -0.310 18.746 19.000 0.094 0.000 0.816 212 A HN 0.229 nan 8.150 nan 0.000 0.447 213 R N 0.076 120.375 120.500 -0.334 0.000 2.080 213 R HA -0.181 4.158 4.340 -0.001 0.000 0.236 213 R C 2.037 178.051 176.300 -0.477 0.000 1.137 213 R CA 1.994 57.691 56.100 -0.672 0.000 0.943 213 R CB -0.383 29.040 30.300 -1.461 0.000 0.846 213 R HN 0.615 nan 8.270 nan 0.000 0.431 214 E N -1.009 118.882 120.200 -0.516 0.000 2.130 214 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 214 E C 1.583 178.057 176.600 -0.209 0.000 0.998 214 E CA 1.973 58.161 56.400 -0.353 0.000 0.806 214 E CB 0.086 29.621 29.700 -0.276 0.000 0.738 214 E HN 0.482 nan 8.360 nan 0.000 0.459 215 T N 0.880 115.340 114.554 -0.157 0.000 2.821 215 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 215 T C 1.677 176.327 174.700 -0.084 0.000 1.046 215 T CA 0.641 62.683 62.100 -0.097 0.000 1.139 215 T CB -0.129 68.703 68.868 -0.060 0.000 0.871 215 T HN 0.070 nan 8.240 nan 0.000 0.454 216 L N 0.945 122.127 121.223 -0.068 0.000 2.093 216 L HA 0.064 4.403 4.340 -0.001 0.000 0.208 216 L C 2.301 179.119 176.870 -0.087 0.000 1.085 216 L CA 1.205 56.023 54.840 -0.037 0.000 0.755 216 L CB -0.988 41.109 42.059 0.063 0.000 0.904 216 L HN 0.304 nan 8.230 nan 0.000 0.435 217 C N -1.281 117.938 119.300 -0.135 0.000 2.457 217 C HA -0.072 4.387 4.460 -0.001 0.000 0.278 217 C C 2.677 177.595 174.990 -0.119 0.000 1.309 217 C CA 0.304 59.237 59.018 -0.142 0.000 1.735 217 C CB -0.523 27.105 27.740 -0.186 0.000 1.992 217 C HN 0.556 nan 8.230 nan 0.000 0.493 218 Q N 1.446 121.178 119.800 -0.112 0.000 1.993 218 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 218 Q C 2.424 178.377 176.000 -0.078 0.000 0.984 218 Q CA 2.388 58.138 55.803 -0.089 0.000 0.837 218 Q CB -0.731 27.957 28.738 -0.085 0.000 0.902 218 Q HN 0.616 nan 8.270 nan 0.000 0.423 219 A N -0.004 122.763 122.820 -0.089 0.000 1.892 219 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 219 A C 2.031 179.557 177.584 -0.095 0.000 1.188 219 A CA 1.664 53.649 52.037 -0.087 0.000 0.631 219 A CB -0.964 17.975 19.000 -0.101 0.000 0.822 219 A HN 0.417 nan 8.150 nan 0.000 0.447 220 L N -0.305 120.828 121.223 -0.150 0.000 2.079 220 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 220 L C 2.656 179.395 176.870 -0.219 0.000 1.081 220 L CA 2.049 56.744 54.840 -0.242 0.000 0.752 220 L CB -0.720 41.225 42.059 -0.190 0.000 0.896 220 L HN 0.381 nan 8.230 nan 0.000 0.433 221 A N -2.599 120.143 122.820 -0.130 0.000 2.209 221 A HA -0.193 4.126 4.320 -0.001 0.000 0.212 221 A C 1.989 179.523 177.584 -0.082 0.000 1.158 221 A CA 1.279 53.252 52.037 -0.108 0.000 0.742 221 A CB -0.765 18.190 19.000 -0.074 0.000 0.790 221 A HN 0.658 nan 8.150 nan 0.000 0.472 222 Y N -0.866 119.315 120.300 -0.199 0.000 2.539 222 Y HA 0.082 4.631 4.550 -0.002 0.000 0.284 222 Y C 2.364 178.133 175.900 -0.218 0.000 1.134 222 Y CA 1.107 59.103 58.100 -0.175 0.000 1.251 222 Y CB 0.106 38.484 38.460 -0.137 0.000 1.260 222 Y HN 0.205 nan 8.280 nan 0.000 0.528 223 S N -0.002 115.547 115.700 -0.253 0.000 2.383 223 S HA -0.149 4.321 4.470 -0.001 0.000 0.227 223 S C 1.970 176.253 174.600 -0.529 0.000 1.026 223 S CA 1.271 59.187 58.200 -0.473 0.000 0.981 223 S CB -0.580 62.192 63.200 -0.714 0.000 0.818 223 S HN 0.301 nan 8.310 nan 0.000 0.472 224 V N 3.000 122.631 119.914 -0.472 0.000 2.214 224 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 224 V C -0.577 175.400 176.094 -0.195 0.000 1.051 224 V CA 2.049 64.219 62.300 -0.216 0.000 1.003 224 V CB -1.670 30.043 31.823 -0.183 0.000 0.635 224 V HN 0.318 nan 8.190 nan 0.000 0.447 225 P HA -0.151 nan 4.420 nan 0.000 0.216 225 P C 1.944 179.104 177.300 -0.234 0.000 1.153 225 P CA 2.358 65.189 63.100 -0.447 0.000 0.858 225 P CB -0.182 31.268 31.700 -0.416 0.000 0.789 226 S N -2.273 113.230 115.700 -0.328 0.000 2.528 226 S HA 0.225 4.694 4.470 -0.001 0.000 0.219 226 S C 1.668 176.209 174.600 -0.098 0.000 0.985 226 S CA 0.551 58.587 58.200 -0.273 0.000 0.914 226 S CB -1.166 61.687 63.200 -0.577 0.000 0.776 226 S HN 0.296 nan 8.310 nan 0.000 0.526 227 G N 1.316 110.116 108.800 0.000 0.000 2.153 227 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.252 227 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.252 227 G C -0.290 174.779 174.900 0.281 0.000 0.994 227 G CA 0.259 45.492 45.100 0.222 0.000 0.698 227 G HN 0.630 nan 8.290 nan 0.000 0.521 228 D N -0.583 119.907 120.400 0.150 0.000 2.467 228 D HA 0.442 5.081 4.640 -0.001 0.000 0.220 228 D C 0.758 177.205 176.300 0.244 0.000 1.103 228 D CA -0.842 53.298 54.000 0.234 0.000 0.886 228 D CB 0.084 41.037 40.800 0.255 0.000 1.025 228 D HN 0.268 nan 8.370 nan 0.000 0.514 229 W N 2.168 123.543 121.300 0.125 0.000 3.013 229 W HA 0.079 4.739 4.660 -0.001 0.000 0.280 229 W C 1.562 178.163 176.519 0.138 0.000 1.249 229 W CA -0.381 57.031 57.345 0.113 0.000 1.577 229 W CB -0.589 28.925 29.460 0.089 0.000 1.057 229 W HN 0.494 nan 8.180 nan 0.000 0.613 230 Y N 1.767 122.216 120.300 0.247 0.000 2.483 230 Y HA -0.227 4.323 4.550 0.000 0.000 0.291 230 Y C 2.450 178.414 175.900 0.107 0.000 1.143 230 Y CA 1.568 59.757 58.100 0.148 0.000 1.289 230 Y CB -0.502 38.021 38.460 0.105 0.000 0.983 230 Y HN -0.051 nan 8.280 nan 0.000 0.556 231 S N -0.425 115.301 115.700 0.043 0.000 2.474 231 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 231 S C 1.765 176.293 174.600 -0.119 0.000 0.997 231 S CA 1.022 59.177 58.200 -0.075 0.000 0.949 231 S CB -0.839 62.387 63.200 0.044 0.000 0.766 231 S HN 0.571 nan 8.310 nan 0.000 0.517 232 L N 0.424 121.607 121.223 -0.068 0.000 2.362 232 L HA 0.005 4.345 4.340 -0.001 0.000 0.219 232 L C 2.427 179.248 176.870 -0.082 0.000 1.134 232 L CA 0.237 55.039 54.840 -0.063 0.000 0.807 232 L CB -0.751 41.308 42.059 -0.001 0.000 0.927 232 L HN 0.328 nan 8.230 nan 0.000 0.447 233 L N 0.988 122.115 121.223 -0.161 0.000 1.963 233 L HA -0.270 4.069 4.340 -0.001 0.000 0.220 233 L C 2.757 179.566 176.870 -0.102 0.000 1.076 233 L CA 2.202 56.950 54.840 -0.154 0.000 0.772 233 L CB -1.154 40.720 42.059 -0.309 0.000 0.892 233 L HN 0.234 nan 8.230 nan 0.000 0.435 234 A N -0.465 122.279 122.820 -0.127 0.000 1.887 234 A HA -0.399 3.920 4.320 -0.001 0.000 0.225 234 A C 2.384 179.947 177.584 -0.035 0.000 1.464 234 A CA 3.608 55.599 52.037 -0.077 0.000 0.717 234 A CB -1.673 17.273 19.000 -0.091 0.000 0.848 234 A HN 0.749 nan 8.150 nan 0.000 0.477 235 A N -1.693 121.103 122.820 -0.041 0.000 2.067 235 A HA 0.203 4.523 4.320 -0.001 0.000 0.219 235 A C 2.074 179.656 177.584 -0.004 0.000 1.158 235 A CA 1.489 53.515 52.037 -0.018 0.000 0.661 235 A CB -0.379 18.605 19.000 -0.027 0.000 0.801 235 A HN 0.530 nan 8.150 nan 0.000 0.452 236 L N -1.314 119.906 121.223 -0.005 0.000 2.425 236 L HA 0.099 4.438 4.340 -0.001 0.000 0.215 236 L C 0.786 177.667 176.870 0.020 0.000 1.065 236 L CA 0.012 54.852 54.840 -0.002 0.000 0.842 236 L CB -0.227 41.836 42.059 0.007 0.000 1.033 236 L HN 0.266 nan 8.230 nan 0.000 0.474 237 N N 1.239 119.951 118.700 0.020 0.000 2.549 237 N HA 0.009 4.749 4.740 -0.001 0.000 0.267 237 N C -0.640 174.912 175.510 0.070 0.000 1.182 237 N CA 0.490 53.556 53.050 0.026 0.000 1.019 237 N CB -0.350 38.135 38.487 -0.002 0.000 1.380 237 N HN 0.221 nan 8.380 nan 0.000 0.505 238 H N 0.745 119.790 119.070 -0.040 0.000 2.942 238 H HA 0.150 4.706 4.556 -0.001 0.000 0.316 238 H C -0.087 175.217 175.328 -0.041 0.000 1.323 238 H CA -0.376 55.651 56.048 -0.036 0.000 1.144 238 H CB 1.421 31.159 29.762 -0.039 0.000 1.866 238 H HN 0.432 nan 8.280 nan 0.000 0.545 239 E N 0.293 120.451 120.200 -0.071 0.000 2.299 239 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 239 E C 0.318 176.993 176.600 0.125 0.000 0.998 239 E CA 0.236 56.641 56.400 0.008 0.000 0.851 239 E CB 0.415 30.064 29.700 -0.086 0.000 0.795 239 E HN 0.445 nan 8.360 nan 0.000 0.492 240 Q N 0.037 120.036 119.800 0.333 0.000 2.344 240 Q HA 0.091 4.430 4.340 -0.001 0.000 0.212 240 Q C 1.399 177.350 176.000 -0.082 0.000 0.943 240 Q CA 0.354 56.198 55.803 0.068 0.000 0.955 240 Q CB 0.523 29.237 28.738 -0.040 0.000 1.000 240 Q HN 0.285 nan 8.270 nan 0.000 0.488 241 A N 1.700 124.504 122.820 -0.026 0.000 1.940 241 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 241 A C -0.504 177.006 177.584 -0.123 0.000 1.176 241 A CA 1.033 53.025 52.037 -0.074 0.000 0.631 241 A CB -1.124 17.862 19.000 -0.023 0.000 0.814 241 A HN 0.287 nan 8.150 nan 0.000 0.446 242 P HA -0.102 nan 4.420 nan 0.000 0.217 242 P C 1.727 178.933 177.300 -0.157 0.000 1.150 242 P CA 1.835 64.878 63.100 -0.096 0.000 0.832 242 P CB -0.105 31.552 31.700 -0.072 0.000 0.787 243 A N 0.294 122.965 122.820 -0.249 0.000 1.877 243 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 243 A C 2.225 179.282 177.584 -0.878 0.000 1.186 243 A CA 1.566 53.346 52.037 -0.428 0.000 0.620 243 A CB -1.036 17.708 19.000 -0.427 0.000 0.822 243 A HN 0.102 nan 8.150 nan 0.000 0.443 244 R N -0.604 119.364 120.500 -0.886 0.000 2.090 244 R HA 0.110 4.449 4.340 -0.001 0.000 0.228 244 R C 2.030 178.148 176.300 -0.303 0.000 1.110 244 R CA 1.009 56.575 56.100 -0.890 0.000 0.973 244 R CB -0.514 29.480 30.300 -0.510 0.000 0.869 244 R HN 0.447 nan 8.270 nan 0.000 0.440 245 L N 0.166 121.281 121.223 -0.181 0.000 2.079 245 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 245 L C 2.650 179.543 176.870 0.038 0.000 1.081 245 L CA 1.558 56.380 54.840 -0.031 0.000 0.752 245 L CB -0.456 41.594 42.059 -0.014 0.000 0.896 245 L HN 0.284 nan 8.230 nan 0.000 0.433 246 H N -1.006 118.000 119.070 -0.106 0.000 2.387 246 H HA -0.220 4.336 4.556 -0.001 0.000 0.299 246 H C 1.878 177.286 175.328 0.133 0.000 1.090 246 H CA 1.772 57.815 56.048 -0.008 0.000 1.332 246 H CB -0.077 29.662 29.762 -0.040 0.000 1.386 246 H HN 0.220 nan 8.280 nan 0.000 0.516 247 W N 0.338 121.572 121.300 -0.112 0.000 2.335 247 W HA -0.158 4.502 4.660 -0.001 0.000 0.311 247 W C 2.380 178.819 176.519 -0.134 0.000 1.213 247 W CA 0.973 58.209 57.345 -0.182 0.000 1.274 247 W CB -1.472 27.914 29.460 -0.124 0.000 1.148 247 W HN 0.331 nan 8.180 nan 0.000 0.498 248 L N 1.262 122.591 121.223 0.176 0.000 2.083 248 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 248 L C 2.301 179.233 176.870 0.103 0.000 1.083 248 L CA 2.509 57.424 54.840 0.125 0.000 0.752 248 L CB -1.306 40.831 42.059 0.130 0.000 0.899 248 L HN -0.081 nan 8.230 nan 0.000 0.433 249 A N -1.112 121.755 122.820 0.079 0.000 1.898 249 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 249 A C 2.344 179.952 177.584 0.040 0.000 1.181 249 A CA 2.205 54.288 52.037 0.076 0.000 0.620 249 A CB -1.262 17.800 19.000 0.103 0.000 0.819 249 A HN 0.620 nan 8.150 nan 0.000 0.442 250 T N -2.355 112.179 114.554 -0.032 0.000 3.023 250 T HA 0.105 4.455 4.350 -0.001 0.000 0.266 250 T C 1.788 176.488 174.700 -0.001 0.000 1.093 250 T CA 1.023 63.098 62.100 -0.042 0.000 1.129 250 T CB -0.367 68.421 68.868 -0.132 0.000 0.899 250 T HN 0.265 nan 8.240 nan 0.000 0.491 251 L N 0.160 121.392 121.223 0.015 0.000 2.027 251 L HA 0.115 4.454 4.340 -0.001 0.000 0.206 251 L C 2.767 179.672 176.870 0.058 0.000 1.074 251 L CA 1.068 55.923 54.840 0.025 0.000 0.745 251 L CB -0.510 41.563 42.059 0.023 0.000 0.898 251 L HN 0.240 nan 8.230 nan 0.000 0.433 252 L N -0.653 120.624 121.223 0.089 0.000 2.081 252 L HA -0.296 4.044 4.340 -0.001 0.000 0.212 252 L C 2.626 179.551 176.870 0.092 0.000 1.080 252 L CA 1.707 56.614 54.840 0.112 0.000 0.754 252 L CB -0.341 41.793 42.059 0.126 0.000 0.893 252 L HN 0.421 nan 8.230 nan 0.000 0.433 253 M N -0.962 118.681 119.600 0.072 0.000 2.349 253 M HA -0.123 4.356 4.480 -0.001 0.000 0.266 253 M C 1.413 177.754 176.300 0.068 0.000 1.076 253 M CA 1.562 56.904 55.300 0.070 0.000 1.126 253 M CB -0.038 32.597 32.600 0.058 0.000 1.392 253 M HN 0.016 nan 8.290 nan 0.000 0.440 254 D N 0.876 121.308 120.400 0.053 0.000 2.149 254 D HA 0.018 4.657 4.640 -0.001 0.000 0.201 254 D C 2.105 178.433 176.300 0.046 0.000 0.972 254 D CA 1.535 55.560 54.000 0.042 0.000 0.835 254 D CB -0.200 40.614 40.800 0.022 0.000 0.966 254 D HN 0.530 nan 8.370 nan 0.000 0.476 255 A N 0.652 123.505 122.820 0.054 0.000 1.902 255 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 255 A C 2.303 179.945 177.584 0.097 0.000 1.181 255 A CA 0.878 52.944 52.037 0.049 0.000 0.623 255 A CB -0.821 18.228 19.000 0.081 0.000 0.818 255 A HN 0.226 nan 8.150 nan 0.000 0.443 256 L N -0.869 120.442 121.223 0.147 0.000 2.201 256 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 256 L C 2.495 179.515 176.870 0.251 0.000 1.105 256 L CA 1.369 56.338 54.840 0.215 0.000 0.775 256 L CB -0.166 41.998 42.059 0.175 0.000 0.913 256 L HN 0.368 nan 8.230 nan 0.000 0.440 257 K N -0.803 119.693 120.400 0.160 0.000 2.116 257 K HA -0.080 4.239 4.320 -0.001 0.000 0.203 257 K C 2.146 178.828 176.600 0.136 0.000 1.052 257 K CA 0.719 57.099 56.287 0.156 0.000 0.952 257 K CB -0.011 32.539 32.500 0.082 0.000 0.729 257 K HN 0.223 nan 8.250 nan 0.000 0.446 258 R N 0.100 120.632 120.500 0.054 0.000 2.148 258 R HA -0.073 4.266 4.340 -0.001 0.000 0.227 258 R C 1.766 178.028 176.300 -0.064 0.000 1.103 258 R CA 0.831 56.919 56.100 -0.020 0.000 0.983 258 R CB -0.125 30.127 30.300 -0.080 0.000 0.874 258 R HN 0.307 nan 8.270 nan 0.000 0.451 259 H N -0.825 118.238 119.070 -0.012 0.000 2.559 259 H HA -0.013 4.543 4.556 -0.001 0.000 0.273 259 H C 0.800 175.976 175.328 -0.253 0.000 1.000 259 H CA 0.937 56.907 56.048 -0.130 0.000 1.195 259 H CB 0.312 29.953 29.762 -0.201 0.000 1.368 259 H HN 0.314 nan 8.280 nan 0.000 0.592 260 H N -1.277 117.860 119.070 0.113 0.000 2.784 260 H HA 0.158 4.713 4.556 -0.001 0.000 0.273 260 H C 1.030 176.380 175.328 0.037 0.000 1.112 260 H CA 0.472 56.560 56.048 0.066 0.000 1.162 260 H CB 0.951 30.744 29.762 0.051 0.000 1.586 260 H HN 0.367 nan 8.280 nan 0.000 0.548 261 G N 1.879 110.746 108.800 0.112 0.000 2.295 261 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.287 261 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.287 261 G C 0.423 175.359 174.900 0.060 0.000 1.055 261 G CA 0.355 45.492 45.100 0.061 0.000 0.922 261 G HN 0.629 nan 8.290 nan 0.000 0.503 262 A N -0.617 122.244 122.820 0.068 0.000 2.351 262 A HA 0.901 5.220 4.320 -0.001 0.000 0.257 262 A C 1.548 179.151 177.584 0.031 0.000 1.087 262 A CA 0.742 52.809 52.037 0.049 0.000 0.798 262 A CB 0.633 19.664 19.000 0.051 0.000 1.033 262 A HN 1.778 nan 8.150 nan 0.000 0.488 263 A N 0.890 123.724 122.820 0.023 0.000 1.821 263 A HA 0.007 4.327 4.320 -0.001 0.000 0.215 263 A C 1.413 179.008 177.584 0.017 0.000 1.214 263 A CA 1.533 53.580 52.037 0.018 0.000 0.608 263 A CB -1.003 18.006 19.000 0.015 0.000 0.862 263 A HN 0.985 nan 8.150 nan 0.000 0.448 264 Q N 0.337 120.148 119.800 0.018 0.000 2.311 264 Q HA 0.403 4.743 4.340 -0.001 0.000 0.272 264 Q C -0.394 175.619 176.000 0.022 0.000 1.012 264 Q CA -0.153 55.661 55.803 0.019 0.000 0.891 264 Q CB 0.675 29.424 28.738 0.019 0.000 1.201 264 Q HN 0.588 nan 8.270 nan 0.000 0.391 265 V N 0.974 120.901 119.914 0.020 0.000 2.994 265 V HA 0.435 4.554 4.120 -0.001 0.000 0.318 265 V C 0.549 176.656 176.094 0.022 0.000 1.085 265 V CA -0.400 61.913 62.300 0.021 0.000 0.998 265 V CB 1.441 33.273 31.823 0.016 0.000 1.063 265 V HN 0.939 nan 8.190 nan 0.000 0.447 266 T N 1.360 115.927 114.554 0.021 0.000 2.814 266 T HA 0.011 4.361 4.350 -0.001 0.000 0.254 266 T C 0.935 175.644 174.700 0.016 0.000 1.037 266 T CA 1.876 63.989 62.100 0.023 0.000 1.143 266 T CB -0.359 68.520 68.868 0.019 0.000 0.866 266 T HN 0.812 nan 8.240 nan 0.000 0.431 267 N N 1.689 120.388 118.700 -0.002 0.000 3.091 267 N HA 0.224 4.963 4.740 -0.001 0.000 0.301 267 N C 1.016 176.524 175.510 -0.002 0.000 1.325 267 N CA -0.120 52.919 53.050 -0.018 0.000 1.143 267 N CB 0.036 38.490 38.487 -0.055 0.000 1.450 267 N HN 0.022 nan 8.380 nan 0.000 0.542 268 V N 0.520 120.446 119.914 0.020 0.000 2.418 268 V HA -0.334 3.785 4.120 -0.001 0.000 0.258 268 V C 2.069 178.180 176.094 0.028 0.000 1.088 268 V CA 2.228 64.544 62.300 0.025 0.000 1.091 268 V CB -0.381 31.464 31.823 0.037 0.000 0.669 268 V HN 0.693 nan 8.190 nan 0.000 0.461 269 D N 0.447 120.872 120.400 0.042 0.000 2.333 269 D HA -0.045 4.594 4.640 -0.001 0.000 0.208 269 D C 0.991 177.300 176.300 0.015 0.000 0.984 269 D CA 1.063 55.096 54.000 0.055 0.000 0.873 269 D CB 0.144 41.025 40.800 0.135 0.000 0.935 269 D HN 0.514 nan 8.370 nan 0.000 0.521 270 V N -1.073 118.829 119.914 -0.020 0.000 2.412 270 V HA 0.351 4.470 4.120 -0.001 0.000 0.270 270 V C -2.206 173.870 176.094 -0.030 0.000 1.169 270 V CA -1.351 60.924 62.300 -0.042 0.000 1.319 270 V CB 0.657 32.429 31.823 -0.085 0.000 1.467 270 V HN -0.137 nan 8.190 nan 0.000 0.535 271 P HA 0.142 nan 4.420 nan 0.000 0.245 271 P C 1.643 178.934 177.300 -0.016 0.000 1.212 271 P CA 1.063 64.155 63.100 -0.013 0.000 0.774 271 P CB 0.414 32.110 31.700 -0.006 0.000 0.999 272 G N 0.988 109.776 108.800 -0.019 0.000 2.434 272 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.214 272 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.214 272 G C 1.314 176.200 174.900 -0.023 0.000 1.202 272 G CA 0.457 45.545 45.100 -0.019 0.000 0.788 272 G HN 0.241 nan 8.290 nan 0.000 0.539 273 L N 0.844 122.046 121.223 -0.036 0.000 2.083 273 L HA 0.012 4.351 4.340 -0.001 0.000 0.209 273 L C 2.900 179.756 176.870 -0.023 0.000 1.083 273 L CA 1.223 56.038 54.840 -0.042 0.000 0.752 273 L CB -0.433 41.588 42.059 -0.063 0.000 0.899 273 L HN 0.084 nan 8.230 nan 0.000 0.433 274 V N -0.012 119.890 119.914 -0.020 0.000 2.233 274 V HA -0.332 3.788 4.120 -0.001 0.000 0.247 274 V C 2.784 178.873 176.094 -0.008 0.000 1.050 274 V CA 1.815 64.110 62.300 -0.009 0.000 1.010 274 V CB -1.319 30.497 31.823 -0.011 0.000 0.637 274 V HN 0.605 nan 8.190 nan 0.000 0.444 275 A N -0.998 121.813 122.820 -0.015 0.000 1.940 275 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 275 A C 2.190 179.781 177.584 0.013 0.000 1.176 275 A CA 2.046 54.071 52.037 -0.019 0.000 0.631 275 A CB -0.535 18.455 19.000 -0.017 0.000 0.814 275 A HN 0.627 nan 8.150 nan 0.000 0.446 276 E N -0.776 119.441 120.200 0.028 0.000 2.347 276 E HA -0.029 4.320 4.350 -0.001 0.000 0.196 276 E C 1.744 178.416 176.600 0.119 0.000 1.008 276 E CA 0.300 56.747 56.400 0.078 0.000 0.852 276 E CB -0.120 29.593 29.700 0.021 0.000 0.783 276 E HN 0.664 nan 8.360 nan 0.000 0.505 277 L N 0.017 121.287 121.223 0.079 0.000 2.044 277 L HA -0.078 4.261 4.340 -0.001 0.000 0.205 277 L C 2.433 179.386 176.870 0.137 0.000 1.075 277 L CA 0.984 55.899 54.840 0.126 0.000 0.747 277 L CB -0.257 41.870 42.059 0.112 0.000 0.903 277 L HN 0.078 nan 8.230 nan 0.000 0.435 278 A N -0.410 122.435 122.820 0.041 0.000 2.125 278 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 278 A C 1.942 179.541 177.584 0.024 0.000 1.156 278 A CA 1.995 53.983 52.037 -0.081 0.000 0.671 278 A CB -0.624 18.164 19.000 -0.353 0.000 0.794 278 A HN 0.468 nan 8.150 nan 0.000 0.459 279 N N -1.344 117.407 118.700 0.085 0.000 2.368 279 N HA -0.013 4.727 4.740 -0.001 0.000 0.178 279 N C 0.909 176.414 175.510 -0.008 0.000 1.021 279 N CA 0.923 53.999 53.050 0.045 0.000 0.875 279 N CB -0.052 38.471 38.487 0.061 0.000 1.020 279 N HN 0.546 nan 8.380 nan 0.000 0.433 280 H N -1.200 117.912 119.070 0.071 0.000 2.505 280 H HA 0.447 5.002 4.556 -0.001 0.000 0.289 280 H C -0.946 174.442 175.328 0.101 0.000 1.052 280 H CA -0.016 56.078 56.048 0.077 0.000 1.156 280 H CB 0.268 30.072 29.762 0.070 0.000 1.507 280 H HN 0.040 nan 8.280 nan 0.000 0.548 281 L N 0.276 121.621 121.223 0.203 0.000 2.431 281 L HA 0.343 4.683 4.340 -0.001 0.000 0.266 281 L C -0.098 176.835 176.870 0.104 0.000 0.978 281 L CA -0.711 54.220 54.840 0.151 0.000 0.822 281 L CB 2.180 44.344 42.059 0.176 0.000 1.310 281 L HN 0.014 nan 8.230 nan 0.000 0.409 282 S N 1.537 117.243 115.700 0.011 0.000 2.593 282 S HA 0.293 4.763 4.470 -0.001 0.000 0.269 282 S C -2.023 172.493 174.600 -0.140 0.000 1.334 282 S CA -0.997 57.147 58.200 -0.094 0.000 1.015 282 S CB 0.504 63.649 63.200 -0.092 0.000 0.912 282 S HN 0.451 nan 8.310 nan 0.000 0.541 283 P HA -0.167 nan 4.420 nan 0.000 0.215 283 P C 1.991 179.219 177.300 -0.120 0.000 1.153 283 P CA 1.743 64.694 63.100 -0.249 0.000 0.853 283 P CB -0.193 31.297 31.700 -0.350 0.000 0.788 284 S N -0.348 115.277 115.700 -0.124 0.000 2.370 284 S HA -0.206 4.263 4.470 -0.001 0.000 0.226 284 S C 1.978 176.512 174.600 -0.110 0.000 1.033 284 S CA 1.246 59.384 58.200 -0.105 0.000 1.011 284 S CB -0.865 62.275 63.200 -0.101 0.000 0.852 284 S HN 0.113 nan 8.310 nan 0.000 0.457 285 R N 0.096 120.539 120.500 -0.094 0.000 2.223 285 R HA 0.378 4.717 4.340 -0.001 0.000 0.198 285 R C 2.353 178.615 176.300 -0.063 0.000 0.984 285 R CA 0.459 56.500 56.100 -0.099 0.000 1.018 285 R CB -0.344 29.915 30.300 -0.068 0.000 0.945 285 R HN 0.379 nan 8.270 nan 0.000 0.479 286 L N 0.923 122.136 121.223 -0.016 0.000 2.046 286 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 286 L C 2.717 179.593 176.870 0.011 0.000 1.077 286 L CA 1.607 56.468 54.840 0.035 0.000 0.747 286 L CB -0.265 41.848 42.059 0.089 0.000 0.896 286 L HN 0.289 nan 8.230 nan 0.000 0.432 287 Q N -0.454 119.334 119.800 -0.020 0.000 2.062 287 Q HA -0.165 4.174 4.340 -0.001 0.000 0.196 287 Q C 2.271 178.228 176.000 -0.071 0.000 0.967 287 Q CA 1.378 57.165 55.803 -0.026 0.000 0.832 287 Q CB -0.046 28.674 28.738 -0.030 0.000 0.899 287 Q HN 0.467 nan 8.270 nan 0.000 0.442 288 A N 1.228 123.963 122.820 -0.142 0.000 1.892 288 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 288 A C 2.013 179.501 177.584 -0.160 0.000 1.188 288 A CA 1.703 53.596 52.037 -0.241 0.000 0.631 288 A CB -0.854 17.867 19.000 -0.465 0.000 0.822 288 A HN 0.534 nan 8.150 nan 0.000 0.447 289 I N -1.018 119.497 120.570 -0.091 0.000 2.315 289 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 289 I C 2.398 178.541 176.117 0.042 0.000 1.117 289 I CA 0.934 62.235 61.300 0.002 0.000 1.404 289 I CB -0.384 37.587 38.000 -0.048 0.000 1.071 289 I HN 0.355 nan 8.210 nan 0.000 0.419 290 L N 1.614 122.858 121.223 0.035 0.000 2.042 290 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 290 L C 2.371 179.269 176.870 0.047 0.000 1.076 290 L CA 2.247 57.120 54.840 0.055 0.000 0.749 290 L CB -1.384 40.703 42.059 0.047 0.000 0.893 290 L HN 0.198 nan 8.230 nan 0.000 0.432 291 G N -1.035 107.771 108.800 0.010 0.000 2.514 291 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 291 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 291 G C 1.374 176.310 174.900 0.060 0.000 1.198 291 G CA 0.953 46.053 45.100 0.000 0.000 0.780 291 G HN 0.450 nan 8.290 nan 0.000 0.565 292 D N -0.219 120.235 120.400 0.089 0.000 2.224 292 D HA -0.023 4.616 4.640 -0.001 0.000 0.205 292 D C 2.705 179.095 176.300 0.150 0.000 0.965 292 D CA 0.339 54.437 54.000 0.163 0.000 0.852 292 D CB 0.063 40.989 40.800 0.210 0.000 0.947 292 D HN 0.177 nan 8.370 nan 0.000 0.494 293 V N 0.447 120.434 119.914 0.122 0.000 2.427 293 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 293 V C 2.529 178.686 176.094 0.105 0.000 1.051 293 V CA 1.128 63.495 62.300 0.113 0.000 1.048 293 V CB -0.134 31.761 31.823 0.119 0.000 0.666 293 V HN 0.298 nan 8.190 nan 0.000 0.456 294 C N -1.212 118.156 119.300 0.113 0.000 2.457 294 C HA -0.128 4.331 4.460 -0.001 0.000 0.278 294 C C 2.609 177.678 174.990 0.132 0.000 1.309 294 C CA 0.985 60.070 59.018 0.110 0.000 1.735 294 C CB -1.337 26.464 27.740 0.103 0.000 1.992 294 C HN 0.677 nan 8.230 nan 0.000 0.493 295 H N 0.647 119.736 119.070 0.032 0.000 2.353 295 H HA -0.122 4.433 4.556 -0.002 0.000 0.300 295 H C 1.999 177.344 175.328 0.028 0.000 1.090 295 H CA 1.477 57.540 56.048 0.025 0.000 1.327 295 H CB 0.079 29.855 29.762 0.023 0.000 1.383 295 H HN 0.236 nan 8.280 nan 0.000 0.508 296 I N 1.204 121.746 120.570 -0.047 0.000 2.226 296 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 296 I C 2.749 178.827 176.117 -0.066 0.000 1.100 296 I CA 1.064 62.303 61.300 -0.103 0.000 1.374 296 I CB -1.238 36.751 38.000 -0.019 0.000 1.057 296 I HN 0.300 nan 8.210 nan 0.000 0.413 297 R N 0.693 121.187 120.500 -0.010 0.000 2.103 297 R HA -0.255 4.084 4.340 -0.001 0.000 0.242 297 R C 2.231 178.517 176.300 -0.024 0.000 1.142 297 R CA 1.907 58.002 56.100 -0.009 0.000 0.960 297 R CB -0.079 30.232 30.300 0.018 0.000 0.858 297 R HN 0.221 nan 8.270 nan 0.000 0.439 298 E N 0.819 121.008 120.200 -0.017 0.000 2.012 298 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 298 E C 1.951 178.523 176.600 -0.046 0.000 1.007 298 E CA 2.049 58.439 56.400 -0.016 0.000 0.816 298 E CB -0.236 29.478 29.700 0.023 0.000 0.762 298 E HN 0.413 nan 8.360 nan 0.000 0.451 299 Q N -0.223 119.517 119.800 -0.100 0.000 2.173 299 Q HA -0.189 4.150 4.340 -0.001 0.000 0.208 299 Q C 2.367 178.329 176.000 -0.063 0.000 0.989 299 Q CA 1.536 57.280 55.803 -0.100 0.000 0.872 299 Q CB -0.302 28.334 28.738 -0.169 0.000 0.909 299 Q HN 0.351 nan 8.270 nan 0.000 0.420 300 L N -0.447 120.741 121.223 -0.057 0.000 2.275 300 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 300 L C 2.092 178.943 176.870 -0.032 0.000 1.119 300 L CA 0.889 55.705 54.840 -0.040 0.000 0.790 300 L CB -0.068 41.969 42.059 -0.035 0.000 0.919 300 L HN 0.403 nan 8.230 nan 0.000 0.443 301 M N -2.167 117.415 119.600 -0.031 0.000 2.567 301 M HA -0.033 4.446 4.480 -0.001 0.000 0.261 301 M C 2.256 178.544 176.300 -0.020 0.000 1.180 301 M CA 0.855 56.140 55.300 -0.025 0.000 1.143 301 M CB 0.349 32.934 32.600 -0.025 0.000 1.319 301 M HN 0.210 nan 8.290 nan 0.000 0.490 302 S N -0.472 115.215 115.700 -0.021 0.000 2.475 302 S HA 0.129 4.598 4.470 -0.001 0.000 0.224 302 S C 0.678 175.270 174.600 -0.014 0.000 1.042 302 S CA -0.287 57.904 58.200 -0.015 0.000 0.935 302 S CB -0.190 63.004 63.200 -0.010 0.000 0.801 302 S HN 0.131 nan 8.310 nan 0.000 0.509 303 V N 4.536 124.438 119.914 -0.020 0.000 2.427 303 V HA 0.303 4.422 4.120 -0.001 0.000 0.268 303 V C 0.554 176.639 176.094 -0.015 0.000 1.046 303 V CA -0.222 62.068 62.300 -0.017 0.000 0.970 303 V CB 0.186 31.996 31.823 -0.022 0.000 1.001 303 V HN 0.652 nan 8.190 nan 0.000 0.476 304 T N 1.938 116.485 114.554 -0.011 0.000 2.853 304 T HA 0.448 4.797 4.350 -0.001 0.000 0.298 304 T C 1.304 175.998 174.700 -0.011 0.000 0.978 304 T CA 0.310 62.403 62.100 -0.011 0.000 1.152 304 T CB 0.950 69.813 68.868 -0.009 0.000 0.914 304 T HN 1.578 nan 8.240 nan 0.000 0.539 305 G N 2.808 111.601 108.800 -0.012 0.000 2.205 305 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.261 305 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.261 305 G C 0.156 175.049 174.900 -0.012 0.000 0.980 305 G CA 0.027 45.120 45.100 -0.011 0.000 0.632 305 G HN 1.099 nan 8.290 nan 0.000 0.533 306 I N 0.989 121.550 120.570 -0.014 0.000 2.872 306 I HA 0.194 4.364 4.170 -0.001 0.000 0.291 306 I C 0.506 176.615 176.117 -0.014 0.000 1.216 306 I CA -0.410 60.881 61.300 -0.015 0.000 1.424 306 I CB 0.418 38.406 38.000 -0.020 0.000 1.351 306 I HN 0.185 nan 8.210 nan 0.000 0.592 307 N N 6.655 125.348 118.700 -0.012 0.000 2.401 307 N HA 0.082 4.821 4.740 -0.001 0.000 0.255 307 N C 0.658 176.164 175.510 -0.008 0.000 1.110 307 N CA 0.142 53.187 53.050 -0.009 0.000 0.949 307 N CB 0.809 39.293 38.487 -0.005 0.000 1.110 307 N HN 0.700 nan 8.380 nan 0.000 0.490 308 R N 3.264 123.758 120.500 -0.009 0.000 2.082 308 R HA -0.128 4.211 4.340 -0.001 0.000 0.228 308 R C 1.445 177.747 176.300 0.003 0.000 1.140 308 R CA 1.437 57.532 56.100 -0.007 0.000 0.920 308 R CB -0.254 30.039 30.300 -0.011 0.000 0.828 308 R HN 0.728 nan 8.270 nan 0.000 0.430 309 E N 0.171 120.373 120.200 0.003 0.000 2.113 309 E HA -0.282 4.067 4.350 -0.001 0.000 0.210 309 E C 1.990 178.607 176.600 0.028 0.000 1.040 309 E CA 2.028 58.437 56.400 0.015 0.000 0.847 309 E CB -0.190 29.518 29.700 0.013 0.000 0.755 309 E HN 0.283 nan 8.360 nan 0.000 0.459 310 L N 0.432 121.667 121.223 0.019 0.000 2.056 310 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 310 L C 2.238 179.121 176.870 0.021 0.000 1.078 310 L CA 1.348 56.201 54.840 0.022 0.000 0.749 310 L CB -0.552 41.514 42.059 0.011 0.000 0.901 310 L HN 0.171 nan 8.230 nan 0.000 0.433 311 L N -0.446 120.783 121.223 0.011 0.000 2.005 311 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 311 L C 2.421 179.304 176.870 0.022 0.000 1.072 311 L CA 1.893 56.736 54.840 0.006 0.000 0.744 311 L CB -0.572 41.481 42.059 -0.010 0.000 0.895 311 L HN 0.239 nan 8.230 nan 0.000 0.433 312 I N -1.469 119.118 120.570 0.028 0.000 2.286 312 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 312 I C 2.230 178.392 176.117 0.075 0.000 1.115 312 I CA 1.427 62.754 61.300 0.045 0.000 1.392 312 I CB -0.497 37.524 38.000 0.035 0.000 1.065 312 I HN 0.279 nan 8.210 nan 0.000 0.418 313 T N -0.089 114.517 114.554 0.088 0.000 2.652 313 T HA -0.256 4.093 4.350 -0.001 0.000 0.267 313 T C 1.641 176.407 174.700 0.111 0.000 1.039 313 T CA 1.946 64.138 62.100 0.152 0.000 1.153 313 T CB -0.374 68.601 68.868 0.177 0.000 0.863 313 T HN 0.409 nan 8.240 nan 0.000 0.428 314 D N 0.993 121.425 120.400 0.054 0.000 2.126 314 D HA -0.132 4.507 4.640 -0.001 0.000 0.190 314 D C 2.119 178.427 176.300 0.014 0.000 1.001 314 D CA 1.097 55.107 54.000 0.017 0.000 0.841 314 D CB -0.583 40.219 40.800 0.004 0.000 0.949 314 D HN 0.247 nan 8.370 nan 0.000 0.446 315 L N 0.244 121.487 121.223 0.034 0.000 2.013 315 L HA -0.162 4.178 4.340 -0.001 0.000 0.212 315 L C 2.439 179.335 176.870 0.043 0.000 1.073 315 L CA 1.640 56.503 54.840 0.038 0.000 0.753 315 L CB -0.581 41.517 42.059 0.064 0.000 0.890 315 L HN 0.196 nan 8.230 nan 0.000 0.432 316 L N -1.453 119.835 121.223 0.108 0.000 2.072 316 L HA -0.195 4.145 4.340 -0.001 0.000 0.205 316 L C 2.529 179.476 176.870 0.127 0.000 1.079 316 L CA 1.027 55.972 54.840 0.175 0.000 0.752 316 L CB -0.568 41.649 42.059 0.264 0.000 0.906 316 L HN 0.336 nan 8.230 nan 0.000 0.436 317 L N -0.287 120.988 121.223 0.087 0.000 2.083 317 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 317 L C 2.751 179.566 176.870 -0.092 0.000 1.083 317 L CA 1.357 56.194 54.840 -0.005 0.000 0.752 317 L CB -0.613 41.412 42.059 -0.057 0.000 0.899 317 L HN 0.333 nan 8.230 nan 0.000 0.433 318 R N 0.607 121.019 120.500 -0.146 0.000 2.148 318 R HA -0.078 4.261 4.340 -0.001 0.000 0.223 318 R C 2.244 178.212 176.300 -0.553 0.000 1.088 318 R CA 0.827 56.739 56.100 -0.315 0.000 0.985 318 R CB -0.014 30.120 30.300 -0.276 0.000 0.880 318 R HN 0.283 nan 8.270 nan 0.000 0.451 319 I N 0.836 121.196 120.570 -0.352 0.000 2.202 319 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 319 I C 1.875 177.788 176.117 -0.339 0.000 1.091 319 I CA 1.436 62.520 61.300 -0.360 0.000 1.368 319 I CB -0.226 37.571 38.000 -0.338 0.000 1.058 319 I HN 0.286 nan 8.210 nan 0.000 0.410 320 E N -0.400 119.669 120.200 -0.218 0.000 2.267 320 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 320 E C 1.990 178.555 176.600 -0.059 0.000 0.998 320 E CA 0.865 57.195 56.400 -0.116 0.000 0.830 320 E CB -0.175 29.535 29.700 0.016 0.000 0.751 320 E HN 0.571 nan 8.360 nan 0.000 0.491 321 H N -0.560 118.378 119.070 -0.221 0.000 2.333 321 H HA -0.120 4.435 4.556 -0.001 0.000 0.302 321 H C 1.582 176.864 175.328 -0.077 0.000 1.075 321 H CA 1.144 57.092 56.048 -0.167 0.000 1.348 321 H CB 0.129 29.754 29.762 -0.229 0.000 1.393 321 H HN 0.179 nan 8.280 nan 0.000 0.509 322 Y N 1.139 121.384 120.300 -0.091 0.000 2.283 322 Y HA -0.232 4.317 4.550 -0.001 0.000 0.285 322 Y C 2.805 178.604 175.900 -0.169 0.000 1.176 322 Y CA 0.618 58.627 58.100 -0.152 0.000 1.229 322 Y CB -0.716 37.664 38.460 -0.133 0.000 0.975 322 Y HN 0.254 nan 8.280 nan 0.000 0.537 323 L N -0.559 120.653 121.223 -0.018 0.000 2.141 323 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 323 L C 1.157 178.004 176.870 -0.039 0.000 1.094 323 L CA 0.721 55.538 54.840 -0.040 0.000 0.763 323 L CB -0.644 41.383 42.059 -0.054 0.000 0.908 323 L HN 0.215 nan 8.230 nan 0.000 0.437 324 Q N 0.761 120.515 119.800 -0.077 0.000 2.394 324 Q HA 0.031 4.370 4.340 -0.001 0.000 0.303 324 Q C -1.963 173.989 176.000 -0.081 0.000 1.117 324 Q CA -0.786 54.962 55.803 -0.091 0.000 0.966 324 Q CB -0.372 28.262 28.738 -0.174 0.000 1.275 324 Q HN 0.115 nan 8.270 nan 0.000 0.429 325 P HA 0.160 nan 4.420 nan 0.000 0.276 325 P C 0.418 177.682 177.300 -0.060 0.000 1.244 325 P CA 0.215 63.285 63.100 -0.049 0.000 0.801 325 P CB 0.547 32.227 31.700 -0.033 0.000 1.006 326 G N -0.097 108.672 108.800 -0.051 0.000 2.196 326 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.268 326 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.268 326 G C 0.171 175.041 174.900 -0.049 0.000 0.975 326 G CA 0.184 45.258 45.100 -0.044 0.000 0.648 326 G HN 0.529 nan 8.290 nan 0.000 0.538 327 V N 0.585 120.454 119.914 -0.076 0.000 2.811 327 V HA 0.361 4.480 4.120 -0.001 0.000 0.302 327 V C 1.300 177.386 176.094 -0.014 0.000 1.063 327 V CA -0.436 61.825 62.300 -0.066 0.000 1.088 327 V CB 1.789 33.514 31.823 -0.164 0.000 0.982 327 V HN 0.192 nan 8.190 nan 0.000 0.485 328 V N 6.343 126.273 119.914 0.027 0.000 2.470 328 V HA 0.187 4.306 4.120 -0.001 0.000 0.276 328 V C 0.198 176.297 176.094 0.010 0.000 1.040 328 V CA 0.052 62.363 62.300 0.018 0.000 1.008 328 V CB 0.686 32.531 31.823 0.037 0.000 0.990 328 V HN 0.531 nan 8.190 nan 0.000 0.477 329 L N 7.425 128.597 121.223 -0.085 0.000 2.325 329 L HA 0.479 4.818 4.340 -0.001 0.000 0.279 329 L C -1.879 174.888 176.870 -0.173 0.000 1.054 329 L CA -1.878 52.826 54.840 -0.228 0.000 0.804 329 L CB 0.824 42.704 42.059 -0.299 0.000 1.200 329 L HN 0.447 nan 8.230 nan 0.000 0.436 330 P HA 0.082 nan 4.420 nan 0.000 0.267 330 P C -1.089 176.101 177.300 -0.183 0.000 1.195 330 P CA -0.089 62.916 63.100 -0.158 0.000 0.773 330 P CB 0.568 32.169 31.700 -0.165 0.000 0.837 331 V N 3.347 123.129 119.914 -0.220 0.000 2.653 331 V HA 0.213 4.333 4.120 -0.001 0.000 0.298 331 V C -2.275 173.618 176.094 -0.335 0.000 1.097 331 V CA -1.445 60.730 62.300 -0.208 0.000 0.908 331 V CB 1.538 33.294 31.823 -0.111 0.000 1.024 331 V HN 0.542 nan 8.190 nan 0.000 0.435 332 P HA 0.093 nan 4.420 nan 0.000 0.266 332 P C -0.751 176.442 177.300 -0.179 0.000 1.180 332 P CA 0.347 63.280 63.100 -0.278 0.000 0.765 332 P CB 0.192 31.806 31.700 -0.143 0.000 0.806 333 H N 2.550 121.584 119.070 -0.061 0.000 2.469 333 H HA 0.610 5.165 4.556 -0.002 0.000 0.342 333 H C 0.667 175.976 175.328 -0.032 0.000 1.115 333 H CA -0.365 55.657 56.048 -0.044 0.000 1.204 333 H CB 0.687 30.421 29.762 -0.046 0.000 1.492 333 H HN 0.361 nan 8.280 nan 0.000 0.499 334 L N 0.000 121.294 121.223 0.118 0.000 2.949 334 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 334 L CA 0.000 54.868 54.840 0.046 0.000 0.813 334 L CB 0.000 42.081 42.059 0.036 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502