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 3kzq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNIKLYYVHD PMCSWCWGYK PTIEKLKQQL PGVIQFEYVV GGLAPDTNLP DATA SEQUENCE MPPEMQQKLE GIWKQIETQL GTKFNYDFWK LCTPVRSTYQ SCRAVIAAGF DATA SEQUENCE QDSYEQMLEA IQHAYYLRAM PPHEEATHLQ LAKEIGLNVQ QFKNDMDGTL DATA SEQUENCE LEGVFQDQLS LAKSLGVNSY PSLVLQINDA YFPIEVDYLS TEPTLKLIRE DATA SEQUENCE RIIENM 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 N N 5.299 123.987 118.700 -0.021 0.000 2.426 2 N HA 0.601 5.341 4.740 0.000 0.000 0.257 2 N C -1.228 174.256 175.510 -0.044 0.000 1.002 2 N CA -0.005 53.028 53.050 -0.030 0.000 0.942 2 N CB 1.404 39.876 38.487 -0.025 0.000 1.112 2 N HN 0.593 nan 8.380 nan 0.000 0.499 3 I N 1.301 121.840 120.570 -0.050 0.000 2.436 3 I HA 0.354 4.524 4.170 0.000 0.000 0.289 3 I C -0.021 176.041 176.117 -0.092 0.000 1.010 3 I CA -0.618 60.645 61.300 -0.061 0.000 1.098 3 I CB 2.005 39.979 38.000 -0.043 0.000 1.266 3 I HN 0.183 nan 8.210 nan 0.000 0.434 4 K N 6.012 126.330 120.400 -0.136 0.000 2.468 4 K HA 0.582 4.902 4.320 0.000 0.000 0.252 4 K C -2.022 174.416 176.600 -0.270 0.000 0.932 4 K CA -0.769 55.371 56.287 -0.246 0.000 0.794 4 K CB 2.473 34.753 32.500 -0.367 0.000 1.241 4 K HN 0.470 nan 8.250 nan 0.000 0.428 5 L N 4.885 125.928 121.223 -0.300 0.000 2.276 5 L HA 0.408 4.748 4.340 0.000 0.000 0.286 5 L C -1.645 174.954 176.870 -0.452 0.000 1.024 5 L CA -0.285 54.403 54.840 -0.254 0.000 0.826 5 L CB 0.421 42.368 42.059 -0.187 0.000 1.211 5 L HN 0.523 nan 8.230 nan 0.000 0.422 6 Y N 4.863 125.073 120.300 -0.151 0.000 2.336 6 Y HA 0.281 4.831 4.550 0.000 0.000 0.335 6 Y C -0.616 175.228 175.900 -0.093 0.000 1.046 6 Y CA 0.222 58.239 58.100 -0.137 0.000 1.198 6 Y CB 0.770 39.235 38.460 0.007 0.000 1.182 6 Y HN 0.513 nan 8.280 nan 0.000 0.502 7 Y N 3.904 124.102 120.300 -0.170 0.000 2.402 7 Y HA 0.594 5.144 4.550 0.000 0.000 0.332 7 Y C -1.326 174.739 175.900 0.275 0.000 0.960 7 Y CA -1.804 56.282 58.100 -0.023 0.000 1.228 7 Y CB 0.471 38.798 38.460 -0.222 0.000 1.120 7 Y HN 0.336 nan 8.280 nan 0.000 0.491 8 V N 8.346 128.309 119.914 0.082 0.000 2.370 8 V HA 0.444 4.565 4.120 0.000 0.000 0.279 8 V C -0.470 175.638 176.094 0.024 0.000 1.029 8 V CA -0.260 62.091 62.300 0.086 0.000 0.870 8 V CB 0.565 32.508 31.823 0.201 0.000 0.984 8 V HN 0.955 nan 8.190 nan 0.000 0.451 9 H N 1.361 120.285 119.070 -0.244 0.000 2.928 9 H HA 0.791 5.347 4.556 0.000 0.000 0.285 9 H C -1.546 173.597 175.328 -0.309 0.000 1.438 9 H CA -1.021 54.892 56.048 -0.225 0.000 1.176 9 H CB 1.848 31.387 29.762 -0.372 0.000 1.864 9 H HN 0.490 nan 8.280 nan 0.000 0.567 10 D N -0.379 119.903 120.400 -0.196 0.000 2.947 10 D HA 0.187 4.828 4.640 0.000 0.000 0.224 10 D C -2.175 174.226 176.300 0.168 0.000 1.230 10 D CA -2.119 51.749 54.000 -0.220 0.000 0.871 10 D CB 2.720 43.396 40.800 -0.206 0.000 1.671 10 D HN 0.324 nan 8.370 nan 0.000 0.507 11 P HA -0.018 nan 4.420 nan 0.000 0.218 11 P C 1.085 178.557 177.300 0.285 0.000 1.146 11 P CA 1.244 64.470 63.100 0.210 0.000 0.813 11 P CB 0.184 31.914 31.700 0.050 0.000 0.778 12 M N -2.214 117.553 119.600 0.279 0.000 2.475 12 M HA 0.110 4.590 4.480 0.000 0.000 0.261 12 M C 0.053 176.708 176.300 0.592 0.000 1.177 12 M CA -0.361 55.204 55.300 0.442 0.000 0.979 12 M CB 0.039 32.769 32.600 0.216 0.000 1.482 12 M HN -0.109 nan 8.290 nan 0.000 0.484 13 C N 0.429 120.041 119.300 0.521 0.000 2.373 13 C HA 0.259 4.719 4.460 0.000 0.000 0.354 13 C C 1.817 177.134 174.990 0.545 0.000 1.249 13 C CA -0.105 59.239 59.018 0.544 0.000 1.784 13 C CB 0.090 28.142 27.740 0.520 0.000 2.408 13 C HN 0.541 nan 8.230 nan 0.000 0.542 14 S N 3.571 119.556 115.700 0.475 0.000 2.382 14 S HA -0.132 4.338 4.470 0.000 0.000 0.228 14 S C 1.269 175.909 174.600 0.066 0.000 1.027 14 S CA 1.681 59.968 58.200 0.145 0.000 0.991 14 S CB -0.159 63.125 63.200 0.140 0.000 0.823 14 S HN 0.974 nan 8.310 nan 0.000 0.469 15 W N 0.813 122.282 121.300 0.281 0.000 2.436 15 W HA -0.047 4.613 4.660 0.000 0.000 0.284 15 W C 2.542 179.312 176.519 0.419 0.000 1.225 15 W CA 0.016 57.517 57.345 0.260 0.000 1.271 15 W CB -0.772 28.842 29.460 0.256 0.000 1.114 15 W HN 0.269 nan 8.180 nan 0.000 0.559 16 C N -1.146 118.559 119.300 0.675 0.000 2.425 16 C HA -0.235 4.225 4.460 0.000 0.000 0.277 16 C C 2.523 177.855 174.990 0.569 0.000 1.280 16 C CA 0.778 60.213 59.018 0.696 0.000 1.744 16 C CB -1.642 26.496 27.740 0.663 0.000 1.989 16 C HN 0.647 nan 8.230 nan 0.000 0.491 17 W N 1.787 123.184 121.300 0.161 0.000 2.381 17 W HA -0.057 4.603 4.660 0.000 0.000 0.301 17 W C 2.164 178.619 176.519 -0.107 0.000 1.205 17 W CA 1.233 58.522 57.345 -0.094 0.000 1.285 17 W CB -0.604 28.481 29.460 -0.625 0.000 1.133 17 W HN 0.380 nan 8.180 nan 0.000 0.521 18 G N -0.156 108.514 108.800 -0.217 0.000 2.440 18 G HA2 -0.397 3.563 3.960 0.000 0.000 0.218 18 G HA3 -0.397 3.563 3.960 0.000 0.000 0.218 18 G C 1.220 176.177 174.900 0.096 0.000 1.154 18 G CA 1.106 46.056 45.100 -0.250 0.000 0.767 18 G HN 0.396 nan 8.290 nan 0.000 0.552 19 Y N 1.426 121.877 120.300 0.250 0.000 2.439 19 Y HA 0.096 4.646 4.550 0.000 0.000 0.292 19 Y C 2.537 178.500 175.900 0.104 0.000 1.130 19 Y CA 0.779 59.069 58.100 0.316 0.000 1.254 19 Y CB -0.331 38.375 38.460 0.409 0.000 1.000 19 Y HN 0.206 nan 8.280 nan 0.000 0.554 20 K N 0.255 120.695 120.400 0.067 0.000 2.049 20 K HA -0.241 4.079 4.320 0.000 0.000 0.219 20 K C -0.726 175.777 176.600 -0.161 0.000 1.056 20 K CA 2.400 58.657 56.287 -0.049 0.000 0.946 20 K CB -1.085 31.421 32.500 0.011 0.000 0.723 20 K HN 0.208 nan 8.250 nan 0.000 0.453 21 P HA -0.106 nan 4.420 nan 0.000 0.216 21 P C 0.979 178.177 177.300 -0.170 0.000 1.150 21 P CA 1.544 64.557 63.100 -0.146 0.000 0.837 21 P CB -0.044 31.579 31.700 -0.129 0.000 0.786 22 T N -0.512 113.923 114.554 -0.199 0.000 2.809 22 T HA -0.055 4.295 4.350 0.000 0.000 0.260 22 T C 1.726 176.162 174.700 -0.440 0.000 1.039 22 T CA 0.562 62.535 62.100 -0.211 0.000 1.141 22 T CB -0.811 68.043 68.868 -0.023 0.000 0.869 22 T HN -0.025 nan 8.240 nan 0.000 0.437 23 I N 1.886 121.931 120.570 -0.874 0.000 2.286 23 I HA -0.127 4.043 4.170 0.000 0.000 0.248 23 I C 2.122 177.946 176.117 -0.489 0.000 1.115 23 I CA 1.472 62.230 61.300 -0.904 0.000 1.392 23 I CB -0.374 36.869 38.000 -1.262 0.000 1.065 23 I HN 0.283 nan 8.210 nan 0.000 0.418 24 E N -0.045 119.943 120.200 -0.354 0.000 2.072 24 E HA -0.220 4.130 4.350 0.000 0.000 0.191 24 E C 2.183 178.644 176.600 -0.231 0.000 0.985 24 E CA 0.991 57.234 56.400 -0.261 0.000 0.801 24 E CB -0.179 29.427 29.700 -0.156 0.000 0.750 24 E HN 0.470 nan 8.360 nan 0.000 0.452 25 K N 0.665 120.948 120.400 -0.194 0.000 2.026 25 K HA -0.171 4.149 4.320 0.000 0.000 0.208 25 K C 2.282 178.794 176.600 -0.147 0.000 1.048 25 K CA 0.830 57.032 56.287 -0.142 0.000 0.929 25 K CB -0.252 32.183 32.500 -0.109 0.000 0.713 25 K HN 0.026 nan 8.250 nan 0.000 0.439 26 L N 2.075 123.196 121.223 -0.169 0.000 1.990 26 L HA -0.255 4.085 4.340 0.000 0.000 0.213 26 L C 2.311 179.102 176.870 -0.132 0.000 1.072 26 L CA 1.913 56.681 54.840 -0.121 0.000 0.755 26 L CB -0.412 41.585 42.059 -0.103 0.000 0.889 26 L HN 0.056 nan 8.230 nan 0.000 0.432 27 K N -1.455 118.791 120.400 -0.257 0.000 2.103 27 K HA -0.227 4.093 4.320 0.000 0.000 0.207 27 K C 2.126 178.582 176.600 -0.239 0.000 1.048 27 K CA 1.498 57.553 56.287 -0.386 0.000 0.930 27 K CB -0.074 31.907 32.500 -0.866 0.000 0.716 27 K HN 0.383 nan 8.250 nan 0.000 0.444 28 Q N 0.562 120.244 119.800 -0.196 0.000 2.124 28 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 28 Q C 1.814 177.762 176.000 -0.086 0.000 0.977 28 Q CA 1.537 57.264 55.803 -0.127 0.000 0.850 28 Q CB -0.016 28.657 28.738 -0.107 0.000 0.901 28 Q HN 0.518 nan 8.270 nan 0.000 0.429 29 Q N -0.471 119.281 119.800 -0.079 0.000 2.424 29 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 29 Q C 0.215 176.193 176.000 -0.038 0.000 0.933 29 Q CA -0.233 55.539 55.803 -0.052 0.000 0.929 29 Q CB 0.381 29.091 28.738 -0.046 0.000 1.037 29 Q HN 0.272 nan 8.270 nan 0.000 0.511 30 L N 3.042 124.244 121.223 -0.036 0.000 2.499 30 L HA 0.078 4.418 4.340 0.000 0.000 0.273 30 L C -1.978 174.883 176.870 -0.015 0.000 1.195 30 L CA -1.567 53.266 54.840 -0.011 0.000 0.882 30 L CB 0.121 42.194 42.059 0.023 0.000 1.133 30 L HN -0.058 nan 8.230 nan 0.000 0.483 31 P HA -0.003 nan 4.420 nan 0.000 0.267 31 P C 0.780 178.072 177.300 -0.012 0.000 1.200 31 P CA -0.037 63.054 63.100 -0.015 0.000 0.772 31 P CB 0.717 32.407 31.700 -0.016 0.000 0.855 32 G N 1.505 110.296 108.800 -0.014 0.000 2.475 32 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 32 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 32 G C 1.437 176.331 174.900 -0.010 0.000 1.125 32 G CA 0.610 45.704 45.100 -0.011 0.000 0.755 32 G HN 0.488 nan 8.290 nan 0.000 0.565 33 V N 0.576 120.482 119.914 -0.013 0.000 2.759 33 V HA 0.154 4.274 4.120 0.000 0.000 0.256 33 V C 1.112 177.194 176.094 -0.020 0.000 1.080 33 V CA 0.538 62.829 62.300 -0.016 0.000 1.101 33 V CB -0.196 31.617 31.823 -0.018 0.000 0.698 33 V HN 0.288 nan 8.190 nan 0.000 0.477 34 I N 1.086 121.646 120.570 -0.017 0.000 2.325 34 I HA 0.224 4.394 4.170 0.000 0.000 0.291 34 I C 0.208 176.316 176.117 -0.015 0.000 1.019 34 I CA -0.005 61.282 61.300 -0.023 0.000 1.302 34 I CB 1.212 39.203 38.000 -0.015 0.000 1.401 34 I HN 0.225 nan 8.210 nan 0.000 0.485 35 Q N 5.449 125.224 119.800 -0.043 0.000 2.304 35 Q HA 0.283 4.623 4.340 0.000 0.000 0.260 35 Q C -0.838 175.138 176.000 -0.041 0.000 0.965 35 Q CA -0.133 55.648 55.803 -0.036 0.000 0.898 35 Q CB 1.199 29.893 28.738 -0.073 0.000 1.196 35 Q HN 0.500 nan 8.270 nan 0.000 0.402 36 F N 1.999 121.871 119.950 -0.131 0.000 2.408 36 F HA 0.272 4.799 4.527 0.000 0.000 0.344 36 F C -0.210 175.488 175.800 -0.169 0.000 1.112 36 F CA -0.398 57.502 58.000 -0.166 0.000 1.096 36 F CB 0.958 39.853 39.000 -0.175 0.000 1.129 36 F HN 0.479 nan 8.300 nan 0.000 0.486 37 E N 5.352 125.295 120.200 -0.429 0.000 2.241 37 E HA 0.235 4.585 4.350 0.000 0.000 0.263 37 E C -1.704 174.812 176.600 -0.141 0.000 0.882 37 E CA -0.733 55.564 56.400 -0.172 0.000 0.769 37 E CB 1.016 30.593 29.700 -0.206 0.000 1.185 37 E HN 0.624 nan 8.360 nan 0.000 0.415 38 Y N 1.958 122.311 120.300 0.089 0.000 2.346 38 Y HA 0.326 4.876 4.550 0.000 0.000 0.330 38 Y C 0.009 176.034 175.900 0.209 0.000 1.178 38 Y CA -0.121 58.106 58.100 0.213 0.000 1.331 38 Y CB 1.239 39.786 38.460 0.145 0.000 1.253 38 Y HN 0.219 nan 8.280 nan 0.000 0.529 39 V N 4.051 124.217 119.914 0.420 0.000 2.577 39 V HA 0.300 4.420 4.120 0.000 0.000 0.303 39 V C -0.819 175.309 176.094 0.057 0.000 1.042 39 V CA -1.190 61.246 62.300 0.228 0.000 0.872 39 V CB 1.716 33.621 31.823 0.138 0.000 0.998 39 V HN 0.588 nan 8.190 nan 0.000 0.423 40 V N 2.082 121.980 119.914 -0.026 0.000 2.530 40 V HA 0.678 4.798 4.120 0.000 0.000 0.282 40 V C 1.113 177.049 176.094 -0.264 0.000 1.048 40 V CA 0.737 62.862 62.300 -0.292 0.000 0.997 40 V CB 0.900 32.643 31.823 -0.134 0.000 0.987 40 V HN 0.886 nan 8.190 nan 0.000 0.477 41 G N 2.560 111.084 108.800 -0.460 0.000 2.662 41 G HA2 0.446 4.406 3.960 0.000 0.000 0.212 41 G HA3 0.446 4.406 3.960 0.000 0.000 0.212 41 G C 1.028 175.832 174.900 -0.159 0.000 1.141 41 G CA 0.175 45.086 45.100 -0.315 0.000 0.797 41 G HN 2.122 nan 8.290 nan 0.000 0.531 42 G N 0.124 108.826 108.800 -0.164 0.000 2.587 42 G HA2 -0.134 3.827 3.960 0.000 0.000 0.274 42 G HA3 -0.134 3.827 3.960 0.000 0.000 0.274 42 G C 0.657 175.770 174.900 0.354 0.000 1.046 42 G CA 0.221 45.416 45.100 0.158 0.000 1.308 42 G HN 0.652 nan 8.290 nan 0.000 0.529 43 L N 0.722 122.105 121.223 0.267 0.000 2.042 43 L HA 0.485 4.825 4.340 0.000 0.000 0.210 43 L C 1.678 178.726 176.870 0.298 0.000 1.076 43 L CA 3.202 58.265 54.840 0.373 0.000 0.749 43 L CB -0.100 42.166 42.059 0.345 0.000 0.893 43 L HN 1.592 nan 8.230 nan 0.000 0.432 44 A N -0.838 122.121 122.820 0.233 0.000 2.427 44 A HA 0.717 5.037 4.320 0.000 0.000 0.298 44 A C -2.727 174.665 177.584 -0.320 0.000 1.036 44 A CA -1.231 50.827 52.037 0.035 0.000 0.701 44 A CB 0.927 19.956 19.000 0.048 0.000 1.250 44 A HN 0.050 nan 8.150 nan 0.000 0.412 45 P HA 0.162 nan 4.420 nan 0.000 0.275 45 P C -0.884 176.025 177.300 -0.652 0.000 1.266 45 P CA -0.215 62.105 63.100 -1.301 0.000 0.793 45 P CB 0.465 31.771 31.700 -0.657 0.000 1.074 46 D N -0.067 120.048 120.400 -0.476 0.000 2.487 46 D HA 0.154 4.794 4.640 0.000 0.000 0.243 46 D C 0.433 176.666 176.300 -0.112 0.000 1.154 46 D CA 1.318 55.230 54.000 -0.146 0.000 0.876 46 D CB -0.024 40.774 40.800 -0.003 0.000 1.161 46 D HN 0.263 nan 8.370 nan 0.000 0.478 47 T N 1.210 115.714 114.554 -0.084 0.000 2.885 47 T HA 0.247 4.597 4.350 0.000 0.000 0.322 47 T C -0.143 174.525 174.700 -0.053 0.000 1.387 47 T CA -0.728 61.335 62.100 -0.062 0.000 1.041 47 T CB 0.794 69.620 68.868 -0.069 0.000 1.287 47 T HN 0.270 nan 8.240 nan 0.000 0.491 48 N N 1.396 120.075 118.700 -0.035 0.000 2.205 48 N HA 0.346 5.086 4.740 0.000 0.000 0.201 48 N C -0.042 175.448 175.510 -0.034 0.000 1.128 48 N CA -0.211 52.823 53.050 -0.025 0.000 0.867 48 N CB 0.349 38.835 38.487 -0.002 0.000 0.996 48 N HN 0.401 nan 8.380 nan 0.000 0.503 49 L N 2.783 123.983 121.223 -0.038 0.000 2.453 49 L HA 0.216 4.556 4.340 0.000 0.000 0.272 49 L C -1.849 174.998 176.870 -0.038 0.000 1.182 49 L CA -1.567 53.255 54.840 -0.030 0.000 0.858 49 L CB 0.072 42.117 42.059 -0.023 0.000 1.120 49 L HN -0.072 nan 8.230 nan 0.000 0.474 50 P HA -0.004 nan 4.420 nan 0.000 0.271 50 P C -0.429 176.870 177.300 -0.002 0.000 1.216 50 P CA -0.409 62.680 63.100 -0.017 0.000 0.776 50 P CB 0.767 32.464 31.700 -0.006 0.000 0.881 51 M N 4.851 124.462 119.600 0.019 0.000 2.252 51 M HA 0.133 4.613 4.480 0.000 0.000 0.348 51 M C -2.084 174.243 176.300 0.044 0.000 1.334 51 M CA -1.384 53.947 55.300 0.051 0.000 1.071 51 M CB 0.213 32.885 32.600 0.120 0.000 1.763 51 M HN 0.185 nan 8.290 nan 0.000 0.452 52 P HA 0.214 nan 4.420 nan 0.000 0.272 52 P C -2.503 174.805 177.300 0.014 0.000 1.230 52 P CA -1.168 61.942 63.100 0.016 0.000 0.788 52 P CB -0.311 31.394 31.700 0.009 0.000 0.949 53 P HA -0.130 nan 4.420 nan 0.000 0.218 53 P C 1.258 178.534 177.300 -0.040 0.000 1.149 53 P CA 1.523 64.615 63.100 -0.013 0.000 0.817 53 P CB -0.040 31.651 31.700 -0.016 0.000 0.785 54 E N -1.131 119.049 120.200 -0.033 0.000 2.153 54 E HA -0.170 4.180 4.350 0.000 0.000 0.194 54 E C 1.936 178.502 176.600 -0.058 0.000 0.988 54 E CA 0.938 57.310 56.400 -0.046 0.000 0.811 54 E CB -0.443 29.239 29.700 -0.029 0.000 0.746 54 E HN 0.269 nan 8.360 nan 0.000 0.466 55 M N 0.505 120.086 119.600 -0.032 0.000 2.200 55 M HA -0.176 4.304 4.480 0.000 0.000 0.265 55 M C 2.033 178.285 176.300 -0.080 0.000 1.066 55 M CA 1.355 56.642 55.300 -0.022 0.000 1.127 55 M CB 0.173 32.791 32.600 0.030 0.000 1.379 55 M HN 0.029 nan 8.290 nan 0.000 0.420 56 Q N -0.082 119.665 119.800 -0.088 0.000 2.096 56 Q HA -0.253 4.088 4.340 0.000 0.000 0.204 56 Q C 1.941 177.589 176.000 -0.587 0.000 0.982 56 Q CA 1.855 57.505 55.803 -0.256 0.000 0.850 56 Q CB -0.178 28.534 28.738 -0.042 0.000 0.901 56 Q HN 0.661 nan 8.270 nan 0.000 0.422 57 Q N 0.416 120.005 119.800 -0.351 0.000 2.123 57 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 57 Q C 2.011 177.816 176.000 -0.325 0.000 0.966 57 Q CA 0.850 56.439 55.803 -0.357 0.000 0.845 57 Q CB -0.034 28.578 28.738 -0.209 0.000 0.907 57 Q HN 0.185 nan 8.270 nan 0.000 0.439 58 K N 0.998 121.266 120.400 -0.220 0.000 2.009 58 K HA -0.177 4.143 4.320 0.000 0.000 0.210 58 K C 1.964 178.449 176.600 -0.191 0.000 1.049 58 K CA 1.232 57.431 56.287 -0.146 0.000 0.929 58 K CB -0.114 32.349 32.500 -0.062 0.000 0.714 58 K HN 0.200 nan 8.250 nan 0.000 0.440 59 L N 0.425 121.489 121.223 -0.265 0.000 2.093 59 L HA -0.137 4.203 4.340 0.000 0.000 0.208 59 L C 2.601 179.133 176.870 -0.563 0.000 1.085 59 L CA 1.300 56.006 54.840 -0.222 0.000 0.755 59 L CB -0.479 41.552 42.059 -0.046 0.000 0.904 59 L HN 0.425 nan 8.230 nan 0.000 0.435 60 E N 0.517 120.087 120.200 -1.050 0.000 2.150 60 E HA -0.159 4.191 4.350 0.000 0.000 0.193 60 E C 2.159 178.510 176.600 -0.413 0.000 0.985 60 E CA 1.018 56.777 56.400 -1.068 0.000 0.814 60 E CB -0.053 28.774 29.700 -1.454 0.000 0.752 60 E HN 0.422 nan 8.360 nan 0.000 0.466 61 G N 1.585 110.194 108.800 -0.318 0.000 2.422 61 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 61 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 61 G C 1.520 176.386 174.900 -0.057 0.000 1.146 61 G CA 0.736 45.747 45.100 -0.149 0.000 0.769 61 G HN 0.219 nan 8.290 nan 0.000 0.547 62 I N -0.175 120.379 120.570 -0.027 0.000 2.226 62 I HA -0.093 4.077 4.170 0.000 0.000 0.245 62 I C 2.514 178.640 176.117 0.014 0.000 1.100 62 I CA 0.501 61.838 61.300 0.060 0.000 1.374 62 I CB -1.231 36.864 38.000 0.159 0.000 1.057 62 I HN 0.224 nan 8.210 nan 0.000 0.413 63 W N 1.802 122.908 121.300 -0.323 0.000 2.318 63 W HA -0.223 4.437 4.660 0.000 0.000 0.313 63 W C 2.739 178.966 176.519 -0.487 0.000 1.221 63 W CA 1.150 58.031 57.345 -0.773 0.000 1.266 63 W CB -1.311 27.634 29.460 -0.860 0.000 1.150 63 W HN 0.099 nan 8.180 nan 0.000 0.496 64 K N -0.044 120.399 120.400 0.073 0.000 2.032 64 K HA -0.244 4.076 4.320 0.000 0.000 0.209 64 K C 2.116 178.737 176.600 0.036 0.000 1.048 64 K CA 2.021 58.352 56.287 0.074 0.000 0.927 64 K CB -0.709 31.778 32.500 -0.022 0.000 0.712 64 K HN 0.186 nan 8.250 nan 0.000 0.441 65 Q N 0.454 120.258 119.800 0.005 0.000 2.124 65 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 65 Q C 1.903 177.878 176.000 -0.041 0.000 0.977 65 Q CA 1.494 57.311 55.803 0.024 0.000 0.850 65 Q CB -0.028 28.759 28.738 0.082 0.000 0.901 65 Q HN 0.347 nan 8.270 nan 0.000 0.429 66 I N 0.636 121.077 120.570 -0.215 0.000 2.252 66 I HA -0.237 3.933 4.170 0.000 0.000 0.245 66 I C 2.497 178.582 176.117 -0.053 0.000 1.102 66 I CA 1.325 62.403 61.300 -0.370 0.000 1.385 66 I CB -0.369 37.263 38.000 -0.613 0.000 1.064 66 I HN 0.362 nan 8.210 nan 0.000 0.414 67 E N 0.801 121.086 120.200 0.142 0.000 2.070 67 E HA -0.266 4.084 4.350 0.000 0.000 0.197 67 E C 2.023 178.676 176.600 0.088 0.000 1.004 67 E CA 2.376 58.892 56.400 0.192 0.000 0.805 67 E CB -0.001 29.901 29.700 0.336 0.000 0.744 67 E HN 0.423 nan 8.360 nan 0.000 0.451 68 T N 0.440 115.036 114.554 0.071 0.000 2.674 68 T HA -0.229 4.121 4.350 0.000 0.000 0.265 68 T C 1.907 176.637 174.700 0.049 0.000 1.039 68 T CA 1.621 63.755 62.100 0.056 0.000 1.150 68 T CB -0.322 68.577 68.868 0.052 0.000 0.864 68 T HN 0.337 nan 8.240 nan 0.000 0.427 69 Q N 0.371 120.204 119.800 0.055 0.000 2.123 69 Q HA 0.045 4.385 4.340 0.000 0.000 0.199 69 Q C 1.834 177.866 176.000 0.053 0.000 0.966 69 Q CA 1.133 56.980 55.803 0.073 0.000 0.845 69 Q CB -0.082 28.738 28.738 0.138 0.000 0.907 69 Q HN 0.485 nan 8.270 nan 0.000 0.439 70 L N -1.641 119.591 121.223 0.015 0.000 2.731 70 L HA 0.413 4.753 4.340 0.000 0.000 0.240 70 L C 1.173 178.017 176.870 -0.043 0.000 1.120 70 L CA 0.288 55.123 54.840 -0.007 0.000 0.913 70 L CB 0.691 42.727 42.059 -0.039 0.000 1.213 70 L HN 0.450 nan 8.230 nan 0.000 0.515 71 G N 0.703 109.484 108.800 -0.032 0.000 2.148 71 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 71 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 71 G C 0.362 175.193 174.900 -0.116 0.000 0.981 71 G CA 0.418 45.492 45.100 -0.043 0.000 0.670 71 G HN 0.280 nan 8.290 nan 0.000 0.528 72 T N 1.458 115.893 114.554 -0.198 0.000 2.940 72 T HA 0.360 4.710 4.350 0.000 0.000 0.309 72 T C 0.739 175.228 174.700 -0.352 0.000 1.056 72 T CA 0.386 62.221 62.100 -0.443 0.000 1.137 72 T CB 0.912 69.385 68.868 -0.658 0.000 0.976 72 T HN 0.412 nan 8.240 nan 0.000 0.547 73 K N 2.029 122.171 120.400 -0.429 0.000 2.205 73 K HA 0.478 4.798 4.320 0.000 0.000 0.279 73 K C -0.924 175.419 176.600 -0.427 0.000 1.027 73 K CA -0.153 55.999 56.287 -0.225 0.000 0.932 73 K CB 0.623 33.060 32.500 -0.104 0.000 1.032 73 K HN 0.418 nan 8.250 nan 0.000 0.466 74 F N 0.973 120.871 119.950 -0.087 0.000 2.578 74 F HA 0.176 4.703 4.527 0.000 0.000 0.311 74 F C 0.140 175.788 175.800 -0.254 0.000 1.094 74 F CA -1.173 56.652 58.000 -0.290 0.000 0.923 74 F CB 1.577 40.202 39.000 -0.626 0.000 1.230 74 F HN 0.421 nan 8.300 nan 0.000 0.450 75 N N 2.027 120.753 118.700 0.043 0.000 2.500 75 N HA 0.122 4.862 4.740 0.000 0.000 0.236 75 N C 0.118 175.775 175.510 0.246 0.000 1.022 75 N CA -0.213 52.914 53.050 0.127 0.000 0.935 75 N CB 0.194 38.750 38.487 0.114 0.000 1.147 75 N HN 0.497 nan 8.380 nan 0.000 0.512 76 Y N 1.096 121.688 120.300 0.486 0.000 2.651 76 Y HA -0.095 4.455 4.550 0.000 0.000 0.296 76 Y C 1.371 177.528 175.900 0.428 0.000 1.150 76 Y CA 0.481 58.914 58.100 0.554 0.000 1.348 76 Y CB 0.073 38.774 38.460 0.401 0.000 0.983 76 Y HN 0.507 nan 8.280 nan 0.000 0.555 77 D N -0.431 120.204 120.400 0.393 0.000 2.218 77 D HA -0.203 4.437 4.640 0.000 0.000 0.204 77 D C 1.917 178.318 176.300 0.168 0.000 0.976 77 D CA 0.754 54.902 54.000 0.247 0.000 0.853 77 D CB -0.593 40.310 40.800 0.172 0.000 0.939 77 D HN 0.330 nan 8.370 nan 0.000 0.481 78 F N 0.174 120.144 119.950 0.034 0.000 2.082 78 F HA -0.292 4.235 4.527 0.000 0.000 0.298 78 F C 1.678 177.302 175.800 -0.293 0.000 1.091 78 F CA 1.773 59.673 58.000 -0.167 0.000 1.230 78 F CB -0.605 38.244 39.000 -0.253 0.000 0.983 78 F HN 0.036 nan 8.300 nan 0.000 0.485 79 W N 0.798 122.122 121.300 0.040 0.000 2.519 79 W HA -0.057 4.603 4.660 0.000 0.000 0.266 79 W C 2.255 178.693 176.519 -0.135 0.000 1.253 79 W CA 1.156 58.437 57.345 -0.107 0.000 1.274 79 W CB -0.281 29.168 29.460 -0.018 0.000 1.114 79 W HN 0.084 nan 8.180 nan 0.000 0.596 80 K N -0.468 119.979 120.400 0.079 0.000 2.334 80 K HA 0.198 4.518 4.320 0.000 0.000 0.195 80 K C 1.478 178.041 176.600 -0.061 0.000 1.045 80 K CA 0.569 56.869 56.287 0.021 0.000 1.004 80 K CB -0.417 32.119 32.500 0.061 0.000 0.837 80 K HN 0.188 nan 8.250 nan 0.000 0.510 81 L N 0.806 121.957 121.223 -0.121 0.000 2.463 81 L HA 0.186 4.526 4.340 0.000 0.000 0.219 81 L C 0.628 177.378 176.870 -0.201 0.000 1.088 81 L CA -0.326 54.441 54.840 -0.121 0.000 0.849 81 L CB 0.217 42.235 42.059 -0.069 0.000 1.012 81 L HN 0.158 nan 8.230 nan 0.000 0.468 82 C N -0.639 118.424 119.300 -0.396 0.000 2.407 82 C HA 0.443 4.903 4.460 0.000 0.000 0.366 82 C C 0.762 175.543 174.990 -0.349 0.000 1.213 82 C CA -0.562 58.193 59.018 -0.438 0.000 2.011 82 C CB 1.635 28.909 27.740 -0.777 0.000 2.306 82 C HN 0.153 nan 8.230 nan 0.000 0.527 83 T N 3.334 117.767 114.554 -0.200 0.000 2.811 83 T HA 0.318 4.668 4.350 0.000 0.000 0.309 83 T C -2.485 172.178 174.700 -0.061 0.000 1.005 83 T CA -0.322 61.716 62.100 -0.104 0.000 0.955 83 T CB 0.168 69.014 68.868 -0.036 0.000 0.970 83 T HN 0.481 nan 8.240 nan 0.000 0.496 84 P HA 0.366 nan 4.420 nan 0.000 0.275 84 P C -0.917 176.390 177.300 0.011 0.000 1.228 84 P CA -0.476 62.669 63.100 0.075 0.000 0.786 84 P CB 0.734 32.593 31.700 0.265 0.000 0.927 85 V N 3.629 123.448 119.914 -0.159 0.000 2.588 85 V HA 0.364 4.484 4.120 0.000 0.000 0.304 85 V C 0.354 176.341 176.094 -0.179 0.000 1.042 85 V CA -0.743 61.383 62.300 -0.291 0.000 0.877 85 V CB 1.910 33.338 31.823 -0.659 0.000 0.996 85 V HN 0.327 nan 8.190 nan 0.000 0.425 86 R N 3.046 123.506 120.500 -0.065 0.000 3.268 86 R HA 0.465 4.805 4.340 0.000 0.000 0.217 86 R C -0.335 175.939 176.300 -0.043 0.000 1.568 86 R CA 0.350 56.453 56.100 0.006 0.000 1.322 86 R CB -0.305 30.020 30.300 0.043 0.000 1.280 86 R HN 0.729 nan 8.270 nan 0.000 0.667 87 S N 0.358 116.016 115.700 -0.071 0.000 2.649 87 S HA 0.269 4.740 4.470 0.000 0.000 0.274 87 S C 0.204 174.806 174.600 0.003 0.000 1.176 87 S CA -0.269 57.889 58.200 -0.071 0.000 0.988 87 S CB 1.143 64.278 63.200 -0.109 0.000 1.071 87 S HN 0.582 nan 8.310 nan 0.000 0.478 88 T N 1.772 116.370 114.554 0.072 0.000 3.004 88 T HA 0.211 4.561 4.350 0.000 0.000 0.266 88 T C 1.002 175.819 174.700 0.196 0.000 0.986 88 T CA 0.049 62.229 62.100 0.133 0.000 0.902 88 T CB -0.323 68.647 68.868 0.170 0.000 1.118 88 T HN 0.520 nan 8.240 nan 0.000 0.522 89 Y N 2.059 122.358 120.300 -0.002 0.000 2.224 89 Y HA 0.044 4.594 4.550 0.000 0.000 0.289 89 Y C 2.718 178.401 175.900 -0.361 0.000 1.146 89 Y CA 0.846 58.891 58.100 -0.092 0.000 1.182 89 Y CB -0.762 37.718 38.460 0.033 0.000 0.983 89 Y HN 0.297 nan 8.280 nan 0.000 0.524 90 Q N 0.268 120.048 119.800 -0.033 0.000 2.119 90 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 90 Q C 2.492 178.339 176.000 -0.254 0.000 0.972 90 Q CA 2.013 57.743 55.803 -0.121 0.000 0.847 90 Q CB -0.362 28.417 28.738 0.068 0.000 0.903 90 Q HN 0.444 nan 8.270 nan 0.000 0.433 91 S N -1.405 114.201 115.700 -0.156 0.000 2.382 91 S HA -0.172 4.298 4.470 0.000 0.000 0.228 91 S C 2.182 176.611 174.600 -0.285 0.000 1.027 91 S CA 1.158 59.208 58.200 -0.251 0.000 0.991 91 S CB -0.993 62.167 63.200 -0.066 0.000 0.823 91 S HN 0.541 nan 8.310 nan 0.000 0.469 92 C N 2.012 121.167 119.300 -0.242 0.000 2.413 92 C HA 0.017 4.477 4.460 0.000 0.000 0.276 92 C C 3.044 177.808 174.990 -0.376 0.000 1.236 92 C CA 1.026 59.894 59.018 -0.251 0.000 1.735 92 C CB -1.410 26.253 27.740 -0.128 0.000 2.031 92 C HN 0.637 nan 8.230 nan 0.000 0.474 93 R N 1.091 121.237 120.500 -0.590 0.000 2.091 93 R HA -0.141 4.199 4.340 0.000 0.000 0.238 93 R C 2.400 178.454 176.300 -0.409 0.000 1.136 93 R CA 1.725 57.505 56.100 -0.533 0.000 0.959 93 R CB -0.555 29.411 30.300 -0.557 0.000 0.856 93 R HN 0.575 nan 8.270 nan 0.000 0.437 94 A N 0.650 123.221 122.820 -0.414 0.000 1.902 94 A HA -0.110 4.210 4.320 0.000 0.000 0.217 94 A C 2.373 179.847 177.584 -0.183 0.000 1.181 94 A CA 1.394 53.270 52.037 -0.268 0.000 0.623 94 A CB -0.474 18.235 19.000 -0.484 0.000 0.818 94 A HN 0.123 nan 8.150 nan 0.000 0.443 95 V N 0.095 119.821 119.914 -0.313 0.000 2.358 95 V HA -0.255 3.865 4.120 0.000 0.000 0.246 95 V C 2.406 178.267 176.094 -0.388 0.000 1.047 95 V CA 1.981 64.018 62.300 -0.438 0.000 1.035 95 V CB -0.697 30.755 31.823 -0.618 0.000 0.658 95 V HN 0.568 nan 8.190 nan 0.000 0.452 96 I N 0.605 121.017 120.570 -0.263 0.000 2.208 96 I HA -0.258 3.912 4.170 0.000 0.000 0.245 96 I C 2.595 178.380 176.117 -0.553 0.000 1.097 96 I CA 1.633 62.816 61.300 -0.195 0.000 1.363 96 I CB -0.508 37.407 38.000 -0.142 0.000 1.051 96 I HN 0.284 nan 8.210 nan 0.000 0.413 97 A N 0.387 122.878 122.820 -0.548 0.000 1.968 97 A HA -0.035 4.285 4.320 0.000 0.000 0.217 97 A C 2.499 179.971 177.584 -0.187 0.000 1.169 97 A CA 1.474 53.117 52.037 -0.656 0.000 0.638 97 A CB -0.679 18.007 19.000 -0.523 0.000 0.812 97 A HN 0.414 nan 8.150 nan 0.000 0.446 98 A N -0.371 122.459 122.820 0.016 0.000 1.969 98 A HA 0.170 4.490 4.320 0.000 0.000 0.218 98 A C 2.319 179.941 177.584 0.063 0.000 1.169 98 A CA 1.627 53.705 52.037 0.068 0.000 0.635 98 A CB -1.226 17.748 19.000 -0.042 0.000 0.810 98 A HN 0.709 nan 8.150 nan 0.000 0.445 99 G N -1.197 107.638 108.800 0.058 0.000 2.470 99 G HA2 -0.148 3.812 3.960 0.000 0.000 0.220 99 G HA3 -0.148 3.812 3.960 0.000 0.000 0.220 99 G C 1.137 176.207 174.900 0.283 0.000 1.121 99 G CA 0.936 46.166 45.100 0.217 0.000 0.766 99 G HN 0.410 nan 8.290 nan 0.000 0.553 100 F N 0.630 120.655 119.950 0.125 0.000 2.407 100 F HA 0.110 4.637 4.527 0.000 0.000 0.299 100 F C 2.417 178.265 175.800 0.081 0.000 1.097 100 F CA 0.272 58.326 58.000 0.090 0.000 1.422 100 F CB -0.211 38.832 39.000 0.071 0.000 1.067 100 F HN 0.260 nan 8.300 nan 0.000 0.539 101 Q N -0.046 119.911 119.800 0.262 0.000 2.201 101 Q HA 0.074 4.414 4.340 0.000 0.000 0.236 101 Q C -0.526 175.547 176.000 0.121 0.000 0.857 101 Q CA -0.140 55.762 55.803 0.165 0.000 1.025 101 Q CB 0.155 28.975 28.738 0.136 0.000 1.124 101 Q HN 0.231 nan 8.270 nan 0.000 0.473 102 D N 0.522 121.005 120.400 0.139 0.000 2.751 102 D HA -0.133 4.507 4.640 0.000 0.000 0.233 102 D C -0.497 175.857 176.300 0.091 0.000 1.149 102 D CA 0.988 55.055 54.000 0.112 0.000 0.682 102 D CB -0.978 39.871 40.800 0.083 0.000 1.068 102 D HN 0.202 nan 8.370 nan 0.000 0.429 103 S N -0.923 114.833 115.700 0.093 0.000 2.902 103 S HA 0.092 4.562 4.470 0.000 0.000 0.250 103 S C 0.806 175.433 174.600 0.045 0.000 1.046 103 S CA -0.614 57.614 58.200 0.048 0.000 1.069 103 S CB 0.334 63.534 63.200 -0.000 0.000 0.967 103 S HN 0.382 nan 8.310 nan 0.000 0.530 104 Y N 2.851 123.119 120.300 -0.053 0.000 2.081 104 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 104 Y C 2.101 177.899 175.900 -0.171 0.000 1.163 104 Y CA 2.055 60.091 58.100 -0.108 0.000 1.135 104 Y CB 0.055 38.452 38.460 -0.105 0.000 0.970 104 Y HN 0.338 nan 8.280 nan 0.000 0.498 105 E N -0.720 119.539 120.200 0.099 0.000 2.150 105 E HA -0.235 4.115 4.350 0.000 0.000 0.193 105 E C 2.033 178.589 176.600 -0.073 0.000 0.985 105 E CA 1.153 57.545 56.400 -0.013 0.000 0.814 105 E CB -0.043 29.684 29.700 0.045 0.000 0.752 105 E HN 0.523 nan 8.360 nan 0.000 0.466 106 Q N -0.066 119.696 119.800 -0.062 0.000 2.124 106 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 106 Q C 1.894 177.807 176.000 -0.145 0.000 0.977 106 Q CA 1.246 56.994 55.803 -0.091 0.000 0.850 106 Q CB -0.169 28.527 28.738 -0.069 0.000 0.901 106 Q HN 0.200 nan 8.270 nan 0.000 0.429 107 M N -0.338 119.158 119.600 -0.173 0.000 2.193 107 M HA 0.005 4.485 4.480 0.000 0.000 0.265 107 M C 1.611 177.774 176.300 -0.227 0.000 1.071 107 M CA 1.035 56.208 55.300 -0.211 0.000 1.140 107 M CB -0.456 32.005 32.600 -0.231 0.000 1.369 107 M HN 0.281 nan 8.290 nan 0.000 0.423 108 L N 0.663 121.723 121.223 -0.273 0.000 1.990 108 L HA -0.214 4.126 4.340 0.000 0.000 0.213 108 L C 2.248 179.030 176.870 -0.147 0.000 1.072 108 L CA 2.617 57.322 54.840 -0.224 0.000 0.755 108 L CB -1.266 40.638 42.059 -0.258 0.000 0.889 108 L HN 0.647 nan 8.230 nan 0.000 0.432 109 E N -0.688 119.412 120.200 -0.168 0.000 2.072 109 E HA -0.214 4.136 4.350 0.000 0.000 0.191 109 E C 2.058 178.395 176.600 -0.438 0.000 0.985 109 E CA 1.112 57.358 56.400 -0.257 0.000 0.801 109 E CB -0.235 29.316 29.700 -0.249 0.000 0.750 109 E HN 0.602 nan 8.360 nan 0.000 0.452 110 A N 1.340 123.978 122.820 -0.303 0.000 1.892 110 A HA -0.200 4.120 4.320 0.000 0.000 0.218 110 A C 2.204 179.686 177.584 -0.171 0.000 1.188 110 A CA 1.659 53.558 52.037 -0.229 0.000 0.631 110 A CB -0.710 18.189 19.000 -0.167 0.000 0.822 110 A HN 0.389 nan 8.150 nan 0.000 0.447 111 I N -0.886 119.592 120.570 -0.153 0.000 2.252 111 I HA -0.302 3.868 4.170 0.000 0.000 0.245 111 I C 2.834 178.867 176.117 -0.140 0.000 1.102 111 I CA 1.509 62.740 61.300 -0.114 0.000 1.385 111 I CB -0.475 37.470 38.000 -0.093 0.000 1.064 111 I HN 0.452 nan 8.210 nan 0.000 0.414 112 Q N -0.011 119.704 119.800 -0.142 0.000 2.061 112 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 112 Q C 2.145 177.929 176.000 -0.359 0.000 0.984 112 Q CA 1.900 57.581 55.803 -0.204 0.000 0.846 112 Q CB -0.296 28.383 28.738 -0.098 0.000 0.902 112 Q HN 0.656 nan 8.270 nan 0.000 0.421 113 H N -0.690 118.156 119.070 -0.374 0.000 2.387 113 H HA -0.059 4.497 4.556 0.000 0.000 0.299 113 H C 2.088 177.260 175.328 -0.260 0.000 1.090 113 H CA 0.339 56.185 56.048 -0.337 0.000 1.332 113 H CB 0.094 29.757 29.762 -0.166 0.000 1.386 113 H HN 0.325 nan 8.280 nan 0.000 0.516 114 A N 1.046 123.822 122.820 -0.073 0.000 1.902 114 A HA -0.224 4.096 4.320 0.000 0.000 0.217 114 A C 2.114 179.639 177.584 -0.097 0.000 1.181 114 A CA 1.470 53.463 52.037 -0.074 0.000 0.623 114 A CB -0.668 18.284 19.000 -0.080 0.000 0.818 114 A HN 0.466 nan 8.150 nan 0.000 0.443 115 Y N -1.155 118.882 120.300 -0.438 0.000 2.231 115 Y HA -0.046 4.504 4.550 0.000 0.000 0.294 115 Y C 1.813 177.268 175.900 -0.742 0.000 1.120 115 Y CA 0.979 58.660 58.100 -0.698 0.000 1.141 115 Y CB -0.606 37.213 38.460 -1.068 0.000 1.022 115 Y HN 0.372 nan 8.280 nan 0.000 0.523 116 Y N -0.812 119.133 120.300 -0.592 0.000 2.510 116 Y HA 0.157 4.707 4.550 0.000 0.000 0.273 116 Y C 1.945 177.553 175.900 -0.487 0.000 1.119 116 Y CA 0.600 58.166 58.100 -0.891 0.000 1.286 116 Y CB 0.125 37.623 38.460 -1.604 0.000 1.061 116 Y HN 0.047 nan 8.280 nan 0.000 0.542 117 L N -1.550 119.538 121.223 -0.225 0.000 2.694 117 L HA 0.178 4.518 4.340 0.000 0.000 0.228 117 L C 1.638 178.487 176.870 -0.036 0.000 1.048 117 L CA 0.267 55.036 54.840 -0.118 0.000 0.887 117 L CB 0.106 42.055 42.059 -0.182 0.000 1.265 117 L HN -0.146 nan 8.230 nan 0.000 0.492 118 R N 1.033 121.513 120.500 -0.033 0.000 2.317 118 R HA 0.328 4.668 4.340 0.000 0.000 0.208 118 R C 0.788 177.118 176.300 0.050 0.000 0.914 118 R CA 0.500 56.603 56.100 0.005 0.000 1.060 118 R CB 0.349 30.644 30.300 -0.009 0.000 1.015 118 R HN 0.202 nan 8.270 nan 0.000 0.498 119 A N 1.635 124.522 122.820 0.111 0.000 2.466 119 A HA -0.227 4.093 4.320 0.000 0.000 0.295 119 A C 0.002 177.686 177.584 0.167 0.000 1.465 119 A CA 1.026 53.194 52.037 0.219 0.000 0.744 119 A CB -1.594 17.495 19.000 0.148 0.000 1.098 119 A HN 0.311 nan 8.150 nan 0.000 0.402 120 M N 1.113 120.811 119.600 0.163 0.000 2.535 120 M HA 0.498 4.978 4.480 0.000 0.000 0.314 120 M C -2.462 173.903 176.300 0.109 0.000 1.153 120 M CA -2.246 53.092 55.300 0.062 0.000 0.924 120 M CB 2.309 34.894 32.600 -0.025 0.000 1.710 120 M HN 0.212 nan 8.290 nan 0.000 0.451 121 P HA 0.124 nan 4.420 nan 0.000 0.275 121 P C -2.354 174.773 177.300 -0.288 0.000 1.276 121 P CA -1.083 61.977 63.100 -0.067 0.000 0.782 121 P CB 0.063 31.600 31.700 -0.272 0.000 0.851 122 P HA -0.145 nan 4.420 nan 0.000 0.226 122 P C 0.997 178.235 177.300 -0.103 0.000 1.153 122 P CA 1.461 64.394 63.100 -0.279 0.000 0.777 122 P CB -0.254 31.052 31.700 -0.658 0.000 0.794 123 H N -1.994 116.992 119.070 -0.140 0.000 2.539 123 H HA 0.281 4.837 4.556 0.000 0.000 0.269 123 H C 0.181 175.449 175.328 -0.101 0.000 0.980 123 H CA -0.077 55.952 56.048 -0.033 0.000 1.152 123 H CB -0.041 29.691 29.762 -0.051 0.000 1.407 123 H HN 0.090 nan 8.280 nan 0.000 0.564 124 E N 1.855 121.619 120.200 -0.727 0.000 2.266 124 E HA 0.038 4.388 4.350 0.000 0.000 0.277 124 E C 0.714 176.913 176.600 -0.668 0.000 1.018 124 E CA -0.359 55.697 56.400 -0.575 0.000 0.840 124 E CB 2.265 31.651 29.700 -0.522 0.000 1.082 124 E HN 0.362 nan 8.360 nan 0.000 0.395 125 E N 2.518 122.534 120.200 -0.307 0.000 2.086 125 E HA -0.315 4.035 4.350 0.000 0.000 0.205 125 E C 1.662 178.151 176.600 -0.186 0.000 1.027 125 E CA 1.872 58.174 56.400 -0.164 0.000 0.830 125 E CB 0.056 29.727 29.700 -0.049 0.000 0.751 125 E HN 0.610 nan 8.360 nan 0.000 0.456 126 A N 0.052 122.761 122.820 -0.185 0.000 1.940 126 A HA -0.207 4.113 4.320 0.000 0.000 0.219 126 A C 2.360 179.843 177.584 -0.168 0.000 1.176 126 A CA 2.203 54.156 52.037 -0.139 0.000 0.631 126 A CB -0.901 18.026 19.000 -0.123 0.000 0.814 126 A HN 0.347 nan 8.150 nan 0.000 0.446 127 T N -0.595 113.788 114.554 -0.284 0.000 2.674 127 T HA -0.141 4.209 4.350 0.000 0.000 0.265 127 T C 1.657 176.259 174.700 -0.163 0.000 1.039 127 T CA 1.816 63.766 62.100 -0.250 0.000 1.150 127 T CB -0.541 68.128 68.868 -0.332 0.000 0.864 127 T HN 0.792 nan 8.240 nan 0.000 0.427 128 H N 0.651 119.684 119.070 -0.061 0.000 2.387 128 H HA 0.035 4.592 4.556 0.000 0.000 0.299 128 H C 2.212 177.500 175.328 -0.067 0.000 1.099 128 H CA 0.908 56.944 56.048 -0.020 0.000 1.315 128 H CB -0.207 29.633 29.762 0.130 0.000 1.380 128 H HN 0.203 nan 8.280 nan 0.000 0.513 129 L N 0.298 121.569 121.223 0.080 0.000 2.131 129 L HA -0.150 4.190 4.340 0.000 0.000 0.206 129 L C 2.706 179.535 176.870 -0.068 0.000 1.087 129 L CA 0.974 55.830 54.840 0.026 0.000 0.767 129 L CB -0.374 41.720 42.059 0.059 0.000 0.917 129 L HN 0.369 nan 8.230 nan 0.000 0.441 130 Q N 0.644 120.403 119.800 -0.069 0.000 2.050 130 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 130 Q C 2.368 178.304 176.000 -0.105 0.000 0.980 130 Q CA 1.526 57.281 55.803 -0.079 0.000 0.840 130 Q CB -0.013 28.682 28.738 -0.073 0.000 0.898 130 Q HN 0.501 nan 8.270 nan 0.000 0.424 131 L N 0.175 121.326 121.223 -0.121 0.000 2.046 131 L HA -0.187 4.153 4.340 0.000 0.000 0.208 131 L C 2.637 179.371 176.870 -0.226 0.000 1.077 131 L CA 1.056 55.806 54.840 -0.149 0.000 0.747 131 L CB -0.788 41.190 42.059 -0.135 0.000 0.896 131 L HN 0.311 nan 8.230 nan 0.000 0.432 132 A N 0.392 123.000 122.820 -0.353 0.000 1.908 132 A HA -0.278 4.042 4.320 0.000 0.000 0.218 132 A C 2.402 179.827 177.584 -0.266 0.000 1.181 132 A CA 2.177 53.914 52.037 -0.500 0.000 0.627 132 A CB -0.474 17.993 19.000 -0.889 0.000 0.818 132 A HN 0.366 nan 8.150 nan 0.000 0.445 133 K N -0.164 120.128 120.400 -0.180 0.000 2.002 133 K HA -0.199 4.121 4.320 0.000 0.000 0.209 133 K C 1.923 178.466 176.600 -0.095 0.000 1.048 133 K CA 1.770 57.992 56.287 -0.108 0.000 0.930 133 K CB -0.254 32.201 32.500 -0.075 0.000 0.714 133 K HN 0.586 nan 8.250 nan 0.000 0.438 134 E N 0.529 120.669 120.200 -0.099 0.000 2.097 134 E HA -0.199 4.151 4.350 0.000 0.000 0.196 134 E C 1.877 178.430 176.600 -0.078 0.000 1.000 134 E CA 1.701 58.055 56.400 -0.077 0.000 0.804 134 E CB -0.271 29.386 29.700 -0.073 0.000 0.740 134 E HN 0.627 nan 8.360 nan 0.000 0.454 135 I N -3.517 116.990 120.570 -0.105 0.000 3.793 135 I HA 0.287 4.457 4.170 0.000 0.000 0.315 135 I C 0.998 177.067 176.117 -0.079 0.000 1.275 135 I CA 0.615 61.859 61.300 -0.094 0.000 1.214 135 I CB 0.141 38.069 38.000 -0.119 0.000 1.018 135 I HN 0.139 nan 8.210 nan 0.000 0.439 136 G N 2.212 110.966 108.800 -0.077 0.000 2.142 136 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 136 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 136 G C 0.005 174.875 174.900 -0.051 0.000 1.015 136 G CA -0.020 45.048 45.100 -0.053 0.000 0.716 136 G HN 0.399 nan 8.290 nan 0.000 0.508 137 L N 0.066 121.240 121.223 -0.083 0.000 2.467 137 L HA 0.197 4.537 4.340 0.000 0.000 0.270 137 L C 1.130 177.988 176.870 -0.019 0.000 1.205 137 L CA -0.659 54.145 54.840 -0.059 0.000 0.828 137 L CB 0.325 42.305 42.059 -0.132 0.000 1.101 137 L HN 0.222 nan 8.230 nan 0.000 0.479 138 N N 1.426 120.140 118.700 0.024 0.000 2.412 138 N HA -0.013 4.727 4.740 0.000 0.000 0.279 138 N C 0.703 176.258 175.510 0.075 0.000 1.287 138 N CA 0.072 53.149 53.050 0.045 0.000 0.948 138 N CB 1.049 39.572 38.487 0.060 0.000 1.255 138 N HN 0.412 nan 8.380 nan 0.000 0.485 139 V N 3.283 123.227 119.914 0.050 0.000 2.295 139 V HA -0.241 3.879 4.120 0.000 0.000 0.246 139 V C 2.345 178.527 176.094 0.147 0.000 1.049 139 V CA 1.586 63.935 62.300 0.082 0.000 1.024 139 V CB -0.655 31.187 31.823 0.030 0.000 0.648 139 V HN 0.607 nan 8.190 nan 0.000 0.447 140 Q N 0.979 120.836 119.800 0.094 0.000 2.096 140 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 140 Q C 2.259 178.317 176.000 0.097 0.000 0.982 140 Q CA 2.526 58.378 55.803 0.082 0.000 0.850 140 Q CB -0.467 28.302 28.738 0.053 0.000 0.901 140 Q HN 0.890 nan 8.270 nan 0.000 0.422 141 Q N -1.594 118.273 119.800 0.111 0.000 2.245 141 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 141 Q C 1.821 177.911 176.000 0.150 0.000 0.955 141 Q CA 1.074 56.944 55.803 0.112 0.000 0.870 141 Q CB -0.686 28.112 28.738 0.100 0.000 0.945 141 Q HN 0.364 nan 8.270 nan 0.000 0.461 142 F N 1.782 121.751 119.950 0.032 0.000 2.069 142 F HA -0.145 4.382 4.527 0.000 0.000 0.298 142 F C 2.151 177.958 175.800 0.011 0.000 1.113 142 F CA 2.013 60.022 58.000 0.016 0.000 1.214 142 F CB -0.147 38.849 39.000 -0.008 0.000 0.978 142 F HN 0.029 nan 8.300 nan 0.000 0.474 143 K N 0.091 120.544 120.400 0.087 0.000 2.026 143 K HA -0.209 4.111 4.320 0.000 0.000 0.208 143 K C 1.898 178.449 176.600 -0.081 0.000 1.048 143 K CA 1.697 57.963 56.287 -0.035 0.000 0.929 143 K CB -0.243 32.303 32.500 0.076 0.000 0.713 143 K HN 0.256 nan 8.250 nan 0.000 0.439 144 N N 1.480 120.170 118.700 -0.016 0.000 2.149 144 N HA -0.160 4.580 4.740 0.000 0.000 0.188 144 N C 1.257 176.753 175.510 -0.024 0.000 1.019 144 N CA 1.340 54.384 53.050 -0.011 0.000 0.857 144 N CB -0.411 38.087 38.487 0.018 0.000 0.997 144 N HN 0.271 nan 8.380 nan 0.000 0.426 145 D N 0.553 120.936 120.400 -0.027 0.000 2.097 145 D HA -0.058 4.582 4.640 0.000 0.000 0.197 145 D C 1.971 178.213 176.300 -0.097 0.000 0.984 145 D CA 0.617 54.629 54.000 0.020 0.000 0.826 145 D CB -0.122 40.764 40.800 0.144 0.000 0.973 145 D HN 0.149 nan 8.370 nan 0.000 0.460 146 M N 1.113 120.534 119.600 -0.298 0.000 2.195 146 M HA -0.163 4.317 4.480 0.000 0.000 0.260 146 M C 0.716 176.921 176.300 -0.157 0.000 1.066 146 M CA 1.254 56.361 55.300 -0.321 0.000 1.089 146 M CB -0.823 31.501 32.600 -0.461 0.000 1.377 146 M HN 0.078 nan 8.290 nan 0.000 0.411 147 D N -0.967 119.374 120.400 -0.098 0.000 2.463 147 D HA 0.300 4.940 4.640 0.000 0.000 0.224 147 D C 0.687 176.977 176.300 -0.017 0.000 1.174 147 D CA -0.157 53.813 54.000 -0.050 0.000 0.829 147 D CB -0.456 40.321 40.800 -0.039 0.000 0.993 147 D HN 0.133 nan 8.370 nan 0.000 0.497 148 G N -0.680 108.120 108.800 -0.001 0.000 2.488 148 G HA2 0.391 4.351 3.960 0.000 0.000 0.318 148 G HA3 0.391 4.351 3.960 0.000 0.000 0.318 148 G C 1.023 175.946 174.900 0.039 0.000 1.188 148 G CA -0.238 44.876 45.100 0.022 0.000 0.944 148 G HN 0.107 nan 8.290 nan 0.000 0.495 149 T N -0.970 113.606 114.554 0.037 0.000 3.067 149 T HA -0.085 4.265 4.350 0.000 0.000 0.261 149 T C 2.244 176.980 174.700 0.060 0.000 1.110 149 T CA 0.912 63.038 62.100 0.045 0.000 1.113 149 T CB -0.123 68.764 68.868 0.031 0.000 0.917 149 T HN 0.262 nan 8.240 nan 0.000 0.499 150 L N 1.026 122.284 121.223 0.058 0.000 1.994 150 L HA 0.159 4.499 4.340 0.000 0.000 0.208 150 L C 2.306 179.286 176.870 0.182 0.000 1.071 150 L CA 1.659 56.540 54.840 0.070 0.000 0.745 150 L CB -0.992 41.062 42.059 -0.008 0.000 0.892 150 L HN 0.326 nan 8.230 nan 0.000 0.431 151 L N -0.531 120.837 121.223 0.241 0.000 2.046 151 L HA -0.200 4.140 4.340 0.000 0.000 0.208 151 L C 2.475 179.451 176.870 0.178 0.000 1.077 151 L CA 2.013 57.016 54.840 0.271 0.000 0.747 151 L CB -0.523 41.616 42.059 0.134 0.000 0.896 151 L HN 0.456 nan 8.230 nan 0.000 0.432 152 E N -0.156 120.123 120.200 0.131 0.000 2.072 152 E HA -0.104 4.246 4.350 0.000 0.000 0.191 152 E C 2.085 178.777 176.600 0.154 0.000 0.985 152 E CA 1.402 57.892 56.400 0.151 0.000 0.801 152 E CB -0.694 29.070 29.700 0.106 0.000 0.750 152 E HN 0.510 nan 8.360 nan 0.000 0.452 153 G N -0.035 108.833 108.800 0.112 0.000 2.422 153 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 153 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 153 G C 1.700 176.651 174.900 0.086 0.000 1.146 153 G CA 1.009 46.154 45.100 0.076 0.000 0.769 153 G HN 0.251 nan 8.290 nan 0.000 0.547 154 V N 0.438 120.442 119.914 0.151 0.000 2.295 154 V HA -0.125 3.995 4.120 0.000 0.000 0.246 154 V C 2.318 178.497 176.094 0.142 0.000 1.049 154 V CA 1.793 64.197 62.300 0.173 0.000 1.024 154 V CB -0.653 31.354 31.823 0.306 0.000 0.648 154 V HN 0.374 nan 8.190 nan 0.000 0.447 155 F N 1.148 121.098 119.950 -0.000 0.000 2.102 155 F HA -0.184 4.343 4.527 0.000 0.000 0.298 155 F C 2.574 178.314 175.800 -0.099 0.000 1.105 155 F CA 1.769 59.724 58.000 -0.073 0.000 1.239 155 F CB -0.510 38.422 39.000 -0.114 0.000 0.991 155 F HN 0.099 nan 8.300 nan 0.000 0.474 156 Q N 0.188 119.809 119.800 -0.298 0.000 2.135 156 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 156 Q C 1.938 177.774 176.000 -0.273 0.000 0.981 156 Q CA 2.041 57.623 55.803 -0.369 0.000 0.856 156 Q CB -0.950 27.702 28.738 -0.143 0.000 0.902 156 Q HN 0.581 nan 8.270 nan 0.000 0.425 157 D N -0.044 120.269 120.400 -0.146 0.000 2.144 157 D HA -0.152 4.488 4.640 0.000 0.000 0.200 157 D C 1.848 178.077 176.300 -0.118 0.000 0.978 157 D CA 0.930 54.873 54.000 -0.094 0.000 0.833 157 D CB 0.244 41.031 40.800 -0.021 0.000 0.961 157 D HN 0.070 nan 8.370 nan 0.000 0.470 158 Q N 0.055 119.773 119.800 -0.136 0.000 2.061 158 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 158 Q C 2.621 178.488 176.000 -0.222 0.000 0.984 158 Q CA 0.852 56.574 55.803 -0.134 0.000 0.846 158 Q CB -0.485 28.201 28.738 -0.086 0.000 0.902 158 Q HN 0.449 nan 8.270 nan 0.000 0.421 159 L N 0.461 121.442 121.223 -0.403 0.000 2.013 159 L HA -0.223 4.117 4.340 0.000 0.000 0.212 159 L C 2.470 179.219 176.870 -0.201 0.000 1.073 159 L CA 1.369 55.991 54.840 -0.363 0.000 0.753 159 L CB -0.560 41.181 42.059 -0.530 0.000 0.890 159 L HN 0.136 nan 8.230 nan 0.000 0.432 160 S N -0.122 115.467 115.700 -0.184 0.000 2.402 160 S HA -0.133 4.337 4.470 0.000 0.000 0.229 160 S C 1.790 176.317 174.600 -0.122 0.000 1.021 160 S CA 0.978 59.102 58.200 -0.128 0.000 0.974 160 S CB -0.256 62.880 63.200 -0.107 0.000 0.800 160 S HN 0.259 nan 8.310 nan 0.000 0.484 161 L N 2.316 123.465 121.223 -0.125 0.000 2.027 161 L HA 0.046 4.386 4.340 0.000 0.000 0.206 161 L C 2.373 179.144 176.870 -0.166 0.000 1.074 161 L CA 1.914 56.669 54.840 -0.141 0.000 0.745 161 L CB -1.213 40.780 42.059 -0.110 0.000 0.898 161 L HN 0.221 nan 8.230 nan 0.000 0.433 162 A N -0.282 122.466 122.820 -0.120 0.000 1.892 162 A HA -0.337 3.983 4.320 0.000 0.000 0.218 162 A C 2.475 180.021 177.584 -0.064 0.000 1.188 162 A CA 2.383 54.380 52.037 -0.067 0.000 0.631 162 A CB -0.758 18.247 19.000 0.008 0.000 0.822 162 A HN 0.545 nan 8.150 nan 0.000 0.447 163 K N -0.631 119.728 120.400 -0.068 0.000 2.097 163 K HA -0.066 4.254 4.320 0.000 0.000 0.205 163 K C 2.265 178.799 176.600 -0.110 0.000 1.050 163 K CA 1.383 57.630 56.287 -0.067 0.000 0.938 163 K CB -0.243 32.223 32.500 -0.055 0.000 0.718 163 K HN 0.358 nan 8.250 nan 0.000 0.442 164 S N 0.724 116.337 115.700 -0.145 0.000 2.383 164 S HA -0.079 4.391 4.470 0.000 0.000 0.229 164 S C 1.482 175.921 174.600 -0.269 0.000 1.030 164 S CA 1.171 59.253 58.200 -0.196 0.000 1.002 164 S CB -0.161 62.911 63.200 -0.214 0.000 0.829 164 S HN 0.295 nan 8.310 nan 0.000 0.467 165 L N 0.416 121.479 121.223 -0.266 0.000 2.610 165 L HA 0.167 4.507 4.340 0.000 0.000 0.232 165 L C 1.583 178.346 176.870 -0.177 0.000 1.149 165 L CA 0.443 55.109 54.840 -0.290 0.000 0.872 165 L CB -0.442 41.453 42.059 -0.272 0.000 0.992 165 L HN 0.499 nan 8.230 nan 0.000 0.447 166 G N 0.065 108.781 108.800 -0.141 0.000 2.136 166 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 166 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 166 G C 0.044 174.904 174.900 -0.066 0.000 0.989 166 G CA -0.001 45.041 45.100 -0.097 0.000 0.682 166 G HN 0.116 nan 8.290 nan 0.000 0.522 167 V N 1.940 121.823 119.914 -0.052 0.000 2.427 167 V HA 0.596 4.716 4.120 0.000 0.000 0.286 167 V C 0.699 176.768 176.094 -0.043 0.000 1.034 167 V CA -0.063 62.218 62.300 -0.032 0.000 0.893 167 V CB 1.693 33.538 31.823 0.037 0.000 0.982 167 V HN 0.573 nan 8.190 nan 0.000 0.452 168 N N 1.887 120.506 118.700 -0.135 0.000 2.232 168 N HA 0.068 4.808 4.740 0.000 0.000 0.240 168 N C -0.162 175.051 175.510 -0.495 0.000 1.307 168 N CA -0.059 52.879 53.050 -0.188 0.000 0.859 168 N CB 1.307 39.748 38.487 -0.075 0.000 1.260 168 N HN 0.615 nan 8.380 nan 0.000 0.501 169 S N -0.303 115.009 115.700 -0.645 0.000 2.627 169 S HA 0.749 5.219 4.470 0.000 0.000 0.283 169 S C -1.638 172.465 174.600 -0.828 0.000 1.127 169 S CA -0.503 57.216 58.200 -0.802 0.000 0.863 169 S CB 1.561 64.581 63.200 -0.300 0.000 1.121 169 S HN 0.132 nan 8.310 nan 0.000 0.479 170 Y N 0.128 120.518 120.300 0.149 0.000 2.512 170 Y HA 0.668 5.218 4.550 0.000 0.000 0.348 170 Y C -2.540 173.525 175.900 0.276 0.000 0.990 170 Y CA -2.356 55.864 58.100 0.200 0.000 1.033 170 Y CB 1.198 39.789 38.460 0.218 0.000 1.259 170 Y HN 0.544 nan 8.280 nan 0.000 0.461 171 P HA 0.348 nan 4.420 nan 0.000 0.274 171 P C -0.806 176.664 177.300 0.283 0.000 1.231 171 P CA -0.153 63.241 63.100 0.490 0.000 0.790 171 P CB 1.551 33.623 31.700 0.620 0.000 0.951 172 S N 0.673 116.569 115.700 0.328 0.000 2.651 172 S HA 0.665 5.135 4.470 0.000 0.000 0.279 172 S C -0.664 174.115 174.600 0.298 0.000 1.148 172 S CA -0.690 57.636 58.200 0.210 0.000 0.837 172 S CB 1.255 64.530 63.200 0.125 0.000 1.138 172 S HN 0.315 nan 8.310 nan 0.000 0.478 173 L N 1.514 122.861 121.223 0.206 0.000 2.408 173 L HA 0.754 5.094 4.340 0.000 0.000 0.268 173 L C -1.433 175.540 176.870 0.172 0.000 0.986 173 L CA -0.814 54.152 54.840 0.210 0.000 0.820 173 L CB 1.998 44.156 42.059 0.166 0.000 1.303 173 L HN 0.350 nan 8.230 nan 0.000 0.411 174 V N 3.726 123.767 119.914 0.211 0.000 2.577 174 V HA 0.388 4.508 4.120 0.000 0.000 0.303 174 V C -0.601 175.662 176.094 0.282 0.000 1.042 174 V CA -0.513 61.934 62.300 0.244 0.000 0.872 174 V CB 2.397 34.372 31.823 0.254 0.000 0.998 174 V HN 0.465 nan 8.190 nan 0.000 0.423 175 L N 4.550 125.922 121.223 0.248 0.000 2.289 175 L HA 0.586 4.926 4.340 0.000 0.000 0.285 175 L C -0.118 176.877 176.870 0.209 0.000 1.049 175 L CA 0.443 55.401 54.840 0.196 0.000 0.804 175 L CB 1.455 43.613 42.059 0.165 0.000 1.195 175 L HN 0.832 nan 8.230 nan 0.000 0.428 176 Q N 5.306 125.143 119.800 0.062 0.000 2.316 176 Q HA 0.588 4.928 4.340 0.000 0.000 0.264 176 Q C -1.659 174.287 176.000 -0.089 0.000 0.987 176 Q CA -0.563 55.139 55.803 -0.169 0.000 0.852 176 Q CB 1.437 30.024 28.738 -0.252 0.000 1.287 176 Q HN 0.763 nan 8.270 nan 0.000 0.448 177 I N 5.031 125.570 120.570 -0.052 0.000 2.448 177 I HA 0.283 4.453 4.170 0.000 0.000 0.281 177 I C -0.180 175.914 176.117 -0.038 0.000 1.027 177 I CA -0.710 60.596 61.300 0.009 0.000 1.111 177 I CB 1.170 39.240 38.000 0.116 0.000 1.236 177 I HN 0.858 nan 8.210 nan 0.000 0.452 178 N N 4.087 122.752 118.700 -0.058 0.000 1.347 178 N HA -0.271 4.469 4.740 0.000 0.000 0.141 178 N C 0.351 175.806 175.510 -0.091 0.000 0.677 178 N CA 1.922 54.943 53.050 -0.049 0.000 1.016 178 N CB -0.512 37.967 38.487 -0.013 0.000 1.268 178 N HN 0.619 nan 8.380 nan 0.000 0.487 179 D N 1.595 121.962 120.400 -0.054 0.000 2.340 179 D HA 0.420 5.060 4.640 0.000 0.000 0.217 179 D C 0.184 176.452 176.300 -0.054 0.000 1.081 179 D CA 0.339 54.322 54.000 -0.029 0.000 0.842 179 D CB 0.114 40.935 40.800 0.034 0.000 0.934 179 D HN 0.532 nan 8.370 nan 0.000 0.511 180 A N 0.279 122.993 122.820 -0.178 0.000 2.337 180 A HA 0.656 4.976 4.320 0.000 0.000 0.331 180 A C -1.275 175.973 177.584 -0.560 0.000 1.137 180 A CA -0.526 51.374 52.037 -0.229 0.000 0.807 180 A CB 1.167 20.082 19.000 -0.143 0.000 1.250 180 A HN 0.013 nan 8.150 nan 0.000 0.468 181 Y N -0.446 119.530 120.300 -0.539 0.000 2.462 181 Y HA 0.663 5.213 4.550 0.000 0.000 0.346 181 Y C -1.062 174.428 175.900 -0.684 0.000 0.976 181 Y CA -0.419 57.450 58.100 -0.385 0.000 1.044 181 Y CB 2.306 40.655 38.460 -0.185 0.000 1.230 181 Y HN 0.545 nan 8.280 nan 0.000 0.455 182 F N 3.647 123.694 119.950 0.162 0.000 2.562 182 F HA 0.438 4.965 4.527 0.000 0.000 0.319 182 F C -2.583 173.273 175.800 0.094 0.000 1.154 182 F CA -2.654 55.403 58.000 0.096 0.000 0.931 182 F CB 1.886 40.915 39.000 0.049 0.000 1.198 182 F HN 0.193 nan 8.300 nan 0.000 0.444 183 P HA 0.178 nan 4.420 nan 0.000 0.271 183 P C -0.602 176.778 177.300 0.133 0.000 1.216 183 P CA 0.008 63.192 63.100 0.139 0.000 0.771 183 P CB 1.078 32.826 31.700 0.081 0.000 0.864 184 I N 2.159 122.794 120.570 0.108 0.000 2.382 184 I HA 0.240 4.410 4.170 0.000 0.000 0.286 184 I C 0.924 177.064 176.117 0.039 0.000 1.002 184 I CA -1.046 60.300 61.300 0.076 0.000 1.135 184 I CB 0.882 38.928 38.000 0.078 0.000 1.288 184 I HN 0.477 nan 8.210 nan 0.000 0.448 185 E N 5.237 125.444 120.200 0.012 0.000 2.502 185 E HA 0.088 4.438 4.350 0.000 0.000 0.261 185 E C -0.823 175.733 176.600 -0.073 0.000 0.974 185 E CA -0.200 56.181 56.400 -0.031 0.000 0.936 185 E CB 0.998 30.681 29.700 -0.028 0.000 0.926 185 E HN 0.336 nan 8.360 nan 0.000 0.459 186 V N 4.839 124.649 119.914 -0.174 0.000 2.555 186 V HA 0.011 4.131 4.120 0.000 0.000 0.286 186 V C 0.219 176.098 176.094 -0.358 0.000 1.044 186 V CA 0.169 62.243 62.300 -0.377 0.000 1.026 186 V CB 1.226 32.602 31.823 -0.745 0.000 0.981 186 V HN 0.672 nan 8.190 nan 0.000 0.480 187 D N 3.716 123.973 120.400 -0.238 0.000 2.414 187 D HA 0.236 4.876 4.640 0.000 0.000 0.232 187 D C 0.225 176.503 176.300 -0.037 0.000 1.070 187 D CA -0.405 53.537 54.000 -0.098 0.000 0.839 187 D CB 1.171 41.976 40.800 0.008 0.000 1.079 187 D HN 0.463 nan 8.370 nan 0.000 0.521 188 Y N 2.343 122.676 120.300 0.054 0.000 2.352 188 Y HA 0.002 4.552 4.550 0.000 0.000 0.292 188 Y C 1.958 177.979 175.900 0.201 0.000 1.136 188 Y CA 0.848 59.055 58.100 0.179 0.000 1.227 188 Y CB 0.225 38.776 38.460 0.151 0.000 0.991 188 Y HN 0.427 nan 8.280 nan 0.000 0.545 189 L N -2.183 119.196 121.223 0.260 0.000 2.556 189 L HA 0.165 4.505 4.340 0.000 0.000 0.226 189 L C 0.553 177.486 176.870 0.104 0.000 1.089 189 L CA 0.179 55.117 54.840 0.164 0.000 0.864 189 L CB 0.411 42.545 42.059 0.125 0.000 1.067 189 L HN -0.120 nan 8.230 nan 0.000 0.477 190 S N -1.348 114.411 115.700 0.099 0.000 2.548 190 S HA 0.245 4.715 4.470 0.000 0.000 0.276 190 S C 0.721 175.352 174.600 0.051 0.000 1.129 190 S CA -0.220 58.014 58.200 0.057 0.000 0.931 190 S CB 1.474 64.700 63.200 0.044 0.000 1.068 190 S HN 0.245 nan 8.310 nan 0.000 0.480 191 T N 1.088 115.656 114.554 0.023 0.000 3.067 191 T HA 0.119 4.469 4.350 0.000 0.000 0.261 191 T C 1.064 175.771 174.700 0.012 0.000 1.110 191 T CA 0.405 62.514 62.100 0.015 0.000 1.113 191 T CB -0.142 68.716 68.868 -0.016 0.000 0.917 191 T HN 0.580 nan 8.240 nan 0.000 0.499 192 E N 2.114 122.320 120.200 0.010 0.000 2.072 192 E HA 0.001 4.351 4.350 0.000 0.000 0.191 192 E C -0.427 176.175 176.600 0.005 0.000 0.985 192 E CA 1.069 57.471 56.400 0.004 0.000 0.801 192 E CB -1.469 28.232 29.700 0.002 0.000 0.750 192 E HN 0.489 nan 8.360 nan 0.000 0.452 193 P HA -0.036 nan 4.420 nan 0.000 0.221 193 P C 1.284 178.587 177.300 0.005 0.000 1.150 193 P CA 1.357 64.461 63.100 0.006 0.000 0.800 193 P CB -0.037 31.668 31.700 0.008 0.000 0.787 194 T N -0.244 114.318 114.554 0.012 0.000 2.737 194 T HA -0.068 4.282 4.350 0.000 0.000 0.265 194 T C 1.782 176.487 174.700 0.009 0.000 1.038 194 T CA 1.019 63.129 62.100 0.017 0.000 1.144 194 T CB -0.987 67.904 68.868 0.039 0.000 0.866 194 T HN 0.051 nan 8.240 nan 0.000 0.434 195 L N 0.746 121.972 121.223 0.005 0.000 2.083 195 L HA -0.094 4.246 4.340 0.000 0.000 0.209 195 L C 2.741 179.603 176.870 -0.012 0.000 1.083 195 L CA 1.339 56.177 54.840 -0.004 0.000 0.752 195 L CB -0.436 41.618 42.059 -0.008 0.000 0.899 195 L HN 0.208 nan 8.230 nan 0.000 0.433 196 K N 0.496 120.889 120.400 -0.012 0.000 2.057 196 K HA -0.170 4.150 4.320 0.000 0.000 0.207 196 K C 2.160 178.745 176.600 -0.025 0.000 1.049 196 K CA 1.203 57.479 56.287 -0.018 0.000 0.931 196 K CB -0.062 32.430 32.500 -0.013 0.000 0.714 196 K HN 0.221 nan 8.250 nan 0.000 0.440 197 L N 0.775 121.986 121.223 -0.020 0.000 2.079 197 L HA -0.205 4.135 4.340 0.000 0.000 0.210 197 L C 2.359 179.202 176.870 -0.046 0.000 1.081 197 L CA 1.125 55.948 54.840 -0.027 0.000 0.752 197 L CB -0.299 41.754 42.059 -0.010 0.000 0.896 197 L HN 0.243 nan 8.230 nan 0.000 0.433 198 I N -0.755 119.795 120.570 -0.033 0.000 2.163 198 I HA -0.263 3.907 4.170 0.000 0.000 0.240 198 I C 2.758 178.838 176.117 -0.063 0.000 1.081 198 I CA 1.192 62.466 61.300 -0.042 0.000 1.353 198 I CB -0.240 37.750 38.000 -0.018 0.000 1.054 198 I HN 0.153 nan 8.210 nan 0.000 0.407 199 R N 0.528 120.998 120.500 -0.049 0.000 2.081 199 R HA -0.183 4.157 4.340 0.000 0.000 0.235 199 R C 2.189 178.448 176.300 -0.069 0.000 1.131 199 R CA 1.482 57.550 56.100 -0.052 0.000 0.960 199 R CB -0.316 29.962 30.300 -0.037 0.000 0.856 199 R HN 0.439 nan 8.270 nan 0.000 0.436 200 E N -0.004 120.153 120.200 -0.072 0.000 2.051 200 E HA -0.215 4.135 4.350 0.000 0.000 0.192 200 E C 2.075 178.599 176.600 -0.126 0.000 0.991 200 E CA 0.991 57.342 56.400 -0.082 0.000 0.799 200 E CB -0.009 29.649 29.700 -0.069 0.000 0.748 200 E HN 0.024 nan 8.360 nan 0.000 0.449 201 R N 0.955 121.350 120.500 -0.175 0.000 2.091 201 R HA -0.099 4.241 4.340 0.000 0.000 0.238 201 R C 2.009 178.141 176.300 -0.280 0.000 1.136 201 R CA 1.223 57.135 56.100 -0.314 0.000 0.959 201 R CB -0.485 29.570 30.300 -0.410 0.000 0.856 201 R HN 0.195 nan 8.270 nan 0.000 0.437 202 I N 0.099 120.563 120.570 -0.177 0.000 2.202 202 I HA -0.265 3.905 4.170 0.000 0.000 0.242 202 I C 1.789 177.848 176.117 -0.096 0.000 1.091 202 I CA 0.964 62.191 61.300 -0.123 0.000 1.368 202 I CB -0.228 37.724 38.000 -0.080 0.000 1.058 202 I HN 0.111 nan 8.210 nan 0.000 0.410 203 I N 0.331 120.850 120.570 -0.085 0.000 2.226 203 I HA -0.233 3.937 4.170 0.000 0.000 0.245 203 I C 2.419 178.497 176.117 -0.065 0.000 1.100 203 I CA 1.463 62.725 61.300 -0.062 0.000 1.374 203 I CB -1.307 36.663 38.000 -0.051 0.000 1.057 203 I HN 0.310 nan 8.210 nan 0.000 0.413 204 E N 1.163 121.310 120.200 -0.089 0.000 2.204 204 E HA -0.170 4.180 4.350 0.000 0.000 0.195 204 E C 1.036 177.596 176.600 -0.066 0.000 0.990 204 E CA 0.921 57.273 56.400 -0.080 0.000 0.821 204 E CB -0.412 29.226 29.700 -0.103 0.000 0.750 204 E HN 0.566 nan 8.360 nan 0.000 0.477 205 N N -0.501 118.149 118.700 -0.084 0.000 2.320 205 N HA 0.158 4.898 4.740 0.000 0.000 0.237 205 N C 0.080 175.580 175.510 -0.017 0.000 1.129 205 N CA -0.017 53.011 53.050 -0.036 0.000 0.854 205 N CB 0.449 38.914 38.487 -0.036 0.000 1.083 205 N HN 0.036 nan 8.380 nan 0.000 0.504 206 M N 0.000 119.586 119.600 -0.024 0.000 2.572 206 M HA 0.000 4.480 4.480 0.000 0.000 0.227 206 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 206 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 206 M HN 0.000 nan 8.290 nan 0.000 0.411