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 1ket_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQFKNIIVTG GAGFIGSNFV HYVYNNHPDV HVTVLDKLTY AGNKANLEAI DATA SEQUENCE LGDRVELVVG DIADAELVDK LAAKADAIVH YAAESHNDNS LNDPSPFIHT DATA SEQUENCE NFIGTYTLLE AARKYDIRFH HVSTDEVYGD LPLREDLPGH GEGPGEKFTA DATA SEQUENCE ETNYNPSSPY SSTKAASDLI VKAWVRSFGV KATISNCSNN YGPYQHIEKF DATA SEQUENCE IPRQITNILA GIKPKLYGEG KNVRDWIHTN DHSTGVWAIL TKGRMGETYL DATA SEQUENCE IGADGEKNNK EVLELILEKM GQPKDAYDHV TDRAGHDLRY AIDASKLRDE DATA SEQUENCE LGWTPQFTDF SEGLEETIQW YTDNQDWWKA EKEAVEANYA KTQEVI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.321 58.200 0.201 0.000 1.107 2 S CB 0.000 63.311 63.200 0.184 0.000 0.593 3 Q N 0.338 120.011 119.800 -0.211 0.000 2.378 3 Q HA 0.172 4.512 4.340 -0.000 0.000 0.205 3 Q C -0.263 175.440 176.000 -0.496 0.000 0.954 3 Q CA 0.786 56.330 55.803 -0.432 0.000 0.901 3 Q CB -0.293 28.025 28.738 -0.699 0.000 0.981 3 Q HN 0.545 nan 8.270 nan 0.000 0.483 4 F N 1.335 121.302 119.950 0.028 0.000 2.411 4 F HA 0.383 4.909 4.527 -0.000 0.000 0.352 4 F C 0.862 176.713 175.800 0.085 0.000 1.123 4 F CA -1.089 56.934 58.000 0.039 0.000 1.044 4 F CB 1.483 40.486 39.000 0.004 0.000 1.135 4 F HN -0.208 nan 8.300 nan 0.000 0.461 5 K N 1.343 121.879 120.400 0.226 0.000 2.354 5 K HA 0.188 4.508 4.320 -0.000 0.000 0.194 5 K C -0.237 176.473 176.600 0.183 0.000 1.045 5 K CA 0.322 56.712 56.287 0.171 0.000 1.026 5 K CB 0.335 32.899 32.500 0.107 0.000 0.866 5 K HN 0.495 nan 8.250 nan 0.000 0.530 6 N N 1.523 120.335 118.700 0.186 0.000 2.648 6 N HA 0.230 4.970 4.740 -0.000 0.000 0.261 6 N C -0.668 174.933 175.510 0.152 0.000 1.138 6 N CA -0.239 52.917 53.050 0.178 0.000 0.804 6 N CB 1.678 40.234 38.487 0.114 0.000 1.237 6 N HN 0.124 nan 8.380 nan 0.000 0.532 7 I N -1.374 119.290 120.570 0.157 0.000 2.707 7 I HA 0.659 4.829 4.170 -0.000 0.000 0.309 7 I C -0.524 175.652 176.117 0.098 0.000 1.001 7 I CA -0.888 60.477 61.300 0.109 0.000 1.129 7 I CB 1.659 39.738 38.000 0.132 0.000 1.308 7 I HN 0.087 nan 8.210 nan 0.000 0.466 8 I N 4.633 125.244 120.570 0.069 0.000 2.404 8 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 8 I C -0.766 175.406 176.117 0.091 0.000 0.992 8 I CA -0.935 60.406 61.300 0.068 0.000 1.149 8 I CB 2.020 40.046 38.000 0.042 0.000 1.315 8 I HN 0.339 nan 8.210 nan 0.000 0.446 9 V N 4.859 124.843 119.914 0.117 0.000 2.326 9 V HA 0.227 4.347 4.120 -0.000 0.000 0.281 9 V C 0.366 176.545 176.094 0.143 0.000 1.015 9 V CA -0.631 61.774 62.300 0.174 0.000 0.823 9 V CB 1.564 33.530 31.823 0.237 0.000 1.009 9 V HN 0.860 nan 8.190 nan 0.000 0.436 10 T N 1.184 115.837 114.554 0.165 0.000 2.913 10 T HA 0.509 4.858 4.350 -0.000 0.000 0.297 10 T C 1.198 175.995 174.700 0.162 0.000 1.029 10 T CA 0.496 62.694 62.100 0.164 0.000 1.104 10 T CB 1.352 70.368 68.868 0.246 0.000 0.964 10 T HN 1.802 nan 8.240 nan 0.000 0.532 11 G N 1.561 110.422 108.800 0.102 0.000 2.179 11 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.257 11 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.257 11 G C 0.980 175.884 174.900 0.007 0.000 1.010 11 G CA 0.249 45.386 45.100 0.061 0.000 0.736 11 G HN 1.490 nan 8.290 nan 0.000 0.513 12 G N -0.394 108.409 108.800 0.005 0.000 2.708 12 G HA2 0.326 4.286 3.960 -0.000 0.000 0.210 12 G HA3 0.326 4.286 3.960 -0.000 0.000 0.210 12 G C 1.412 176.286 174.900 -0.043 0.000 1.141 12 G CA 1.523 46.594 45.100 -0.048 0.000 0.788 12 G HN 1.558 nan 8.290 nan 0.000 0.531 13 A N -0.168 122.648 122.820 -0.008 0.000 2.308 13 A HA 0.614 4.934 4.320 -0.000 0.000 0.217 13 A C 1.465 179.085 177.584 0.059 0.000 1.216 13 A CA 0.632 52.682 52.037 0.022 0.000 0.864 13 A CB 0.071 19.089 19.000 0.030 0.000 0.902 13 A HN 0.445 nan 8.150 nan 0.000 0.499 14 G N -1.731 107.091 108.800 0.037 0.000 2.531 14 G HA2 0.375 4.335 3.960 -0.000 0.000 0.281 14 G HA3 0.375 4.335 3.960 -0.000 0.000 0.281 14 G C 0.634 175.634 174.900 0.166 0.000 1.382 14 G CA -0.075 45.085 45.100 0.100 0.000 1.045 14 G HN 0.131 nan 8.290 nan 0.000 0.533 15 F N 0.028 120.022 119.950 0.074 0.000 2.000 15 F HA -0.029 4.498 4.527 -0.000 0.000 0.295 15 F C 2.488 178.273 175.800 -0.026 0.000 1.159 15 F CA 1.499 59.547 58.000 0.079 0.000 1.171 15 F CB -0.623 38.459 39.000 0.137 0.000 0.971 15 F HN 0.201 nan 8.300 nan 0.000 0.479 16 I N 0.429 120.677 120.570 -0.537 0.000 2.252 16 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 16 I C 2.717 178.461 176.117 -0.621 0.000 1.102 16 I CA 1.360 62.246 61.300 -0.690 0.000 1.385 16 I CB -1.438 36.340 38.000 -0.371 0.000 1.064 16 I HN 0.384 nan 8.210 nan 0.000 0.414 17 G N 0.837 109.252 108.800 -0.641 0.000 2.418 17 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 17 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 17 G C 1.825 176.504 174.900 -0.368 0.000 1.158 17 G CA 1.106 45.700 45.100 -0.843 0.000 0.771 17 G HN 0.509 nan 8.290 nan 0.000 0.545 18 S N 0.811 116.385 115.700 -0.210 0.000 2.383 18 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 18 S C 2.053 176.629 174.600 -0.041 0.000 1.026 18 S CA 1.271 59.408 58.200 -0.105 0.000 0.981 18 S CB -0.427 62.717 63.200 -0.093 0.000 0.818 18 S HN 0.362 nan 8.310 nan 0.000 0.472 19 N N 0.592 119.203 118.700 -0.148 0.000 2.244 19 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 19 N C 1.360 176.882 175.510 0.020 0.000 1.016 19 N CA 1.207 54.193 53.050 -0.107 0.000 0.866 19 N CB -0.402 37.955 38.487 -0.217 0.000 0.980 19 N HN 0.533 nan 8.380 nan 0.000 0.430 20 F N 1.940 121.775 119.950 -0.192 0.000 2.146 20 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 20 F C 2.150 177.985 175.800 0.058 0.000 1.096 20 F CA 0.759 58.718 58.000 -0.068 0.000 1.275 20 F CB -0.340 38.528 39.000 -0.220 0.000 1.008 20 F HN -0.259 nan 8.300 nan 0.000 0.480 21 V N -0.100 119.780 119.914 -0.057 0.000 2.407 21 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 21 V C 2.205 178.189 176.094 -0.183 0.000 1.055 21 V CA 2.395 64.598 62.300 -0.161 0.000 1.049 21 V CB -1.026 30.711 31.823 -0.143 0.000 0.662 21 V HN 0.372 nan 8.190 nan 0.000 0.455 22 H N -1.686 117.310 119.070 -0.123 0.000 2.389 22 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 22 H C 2.057 177.349 175.328 -0.061 0.000 1.081 22 H CA 2.229 58.225 56.048 -0.087 0.000 1.345 22 H CB -0.249 29.449 29.762 -0.108 0.000 1.393 22 H HN 0.561 nan 8.280 nan 0.000 0.520 23 Y N 0.677 120.935 120.300 -0.070 0.000 2.181 23 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 23 Y C 2.160 177.909 175.900 -0.252 0.000 1.146 23 Y CA 1.273 59.285 58.100 -0.146 0.000 1.164 23 Y CB -0.568 37.799 38.460 -0.155 0.000 0.982 23 Y HN -0.016 nan 8.280 nan 0.000 0.515 24 V N -0.157 119.454 119.914 -0.505 0.000 2.358 24 V HA -0.292 3.827 4.120 -0.000 0.000 0.246 24 V C 2.103 177.969 176.094 -0.381 0.000 1.047 24 V CA 2.143 64.114 62.300 -0.549 0.000 1.035 24 V CB -1.201 30.377 31.823 -0.409 0.000 0.658 24 V HN 0.597 nan 8.190 nan 0.000 0.452 25 Y N 1.823 121.921 120.300 -0.337 0.000 2.165 25 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 25 Y C 2.461 178.207 175.900 -0.256 0.000 1.155 25 Y CA 2.066 60.012 58.100 -0.256 0.000 1.164 25 Y CB -0.161 38.162 38.460 -0.228 0.000 0.978 25 Y HN 0.296 nan 8.280 nan 0.000 0.513 26 N N -0.203 118.383 118.700 -0.190 0.000 2.376 26 N HA -0.096 4.644 4.740 -0.000 0.000 0.177 26 N C 0.743 176.000 175.510 -0.422 0.000 1.024 26 N CA 1.109 54.018 53.050 -0.236 0.000 0.893 26 N CB -0.167 38.275 38.487 -0.075 0.000 0.980 26 N HN 0.535 nan 8.380 nan 0.000 0.439 27 N N -0.191 118.106 118.700 -0.671 0.000 2.227 27 N HA 0.022 4.762 4.740 -0.000 0.000 0.196 27 N C -0.444 174.361 175.510 -1.175 0.000 1.142 27 N CA 0.208 52.712 53.050 -0.911 0.000 0.887 27 N CB 0.697 38.457 38.487 -1.211 0.000 1.022 27 N HN 0.242 nan 8.380 nan 0.000 0.500 28 H N 0.631 119.349 119.070 -0.587 0.000 2.439 28 H HA 0.191 4.747 4.556 -0.001 0.000 0.228 28 H C -1.782 173.355 175.328 -0.318 0.000 1.423 28 H CA -1.085 54.697 56.048 -0.444 0.000 1.386 28 H CB 1.495 30.896 29.762 -0.601 0.000 1.641 28 H HN 0.069 nan 8.280 nan 0.000 0.508 29 P HA -0.142 nan 4.420 nan 0.000 0.226 29 P C 0.800 178.032 177.300 -0.113 0.000 1.146 29 P CA 1.042 64.002 63.100 -0.235 0.000 0.773 29 P CB 0.336 31.887 31.700 -0.248 0.000 0.772 30 D N -0.606 119.769 120.400 -0.041 0.000 2.340 30 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 30 D C 0.405 176.741 176.300 0.059 0.000 1.039 30 D CA -0.017 53.990 54.000 0.013 0.000 0.866 30 D CB -0.253 40.568 40.800 0.033 0.000 0.913 30 D HN 0.039 nan 8.370 nan 0.000 0.523 31 V N 1.077 121.027 119.914 0.060 0.000 2.427 31 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 31 V C -0.497 175.655 176.094 0.098 0.000 1.034 31 V CA -0.939 61.429 62.300 0.114 0.000 0.893 31 V CB 1.206 33.120 31.823 0.151 0.000 0.982 31 V HN 0.187 nan 8.190 nan 0.000 0.452 32 H N 3.615 122.720 119.070 0.058 0.000 2.473 32 H HA 0.688 5.244 4.556 -0.000 0.000 0.327 32 H C -0.915 174.449 175.328 0.060 0.000 1.105 32 H CA -0.316 55.760 56.048 0.047 0.000 1.280 32 H CB 1.614 31.399 29.762 0.039 0.000 1.450 32 H HN 0.433 nan 8.280 nan 0.000 0.492 33 V N 4.934 124.561 119.914 -0.478 0.000 2.495 33 V HA 0.305 4.425 4.120 -0.000 0.000 0.298 33 V C -0.251 175.699 176.094 -0.240 0.000 1.031 33 V CA -0.766 61.404 62.300 -0.216 0.000 0.871 33 V CB 1.897 33.648 31.823 -0.120 0.000 0.988 33 V HN 0.928 nan 8.190 nan 0.000 0.432 34 T N 4.111 118.649 114.554 -0.026 0.000 2.809 34 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 34 T C -0.307 174.409 174.700 0.027 0.000 1.015 34 T CA -0.293 61.822 62.100 0.025 0.000 0.954 34 T CB 1.325 70.249 68.868 0.093 0.000 0.950 34 T HN 0.344 nan 8.240 nan 0.000 0.450 35 V N 4.871 124.791 119.914 0.009 0.000 2.432 35 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 35 V C -0.183 175.929 176.094 0.030 0.000 1.043 35 V CA -0.772 61.541 62.300 0.021 0.000 0.925 35 V CB 1.274 33.095 31.823 -0.003 0.000 0.985 35 V HN 0.633 nan 8.190 nan 0.000 0.466 36 L N 5.570 126.819 121.223 0.044 0.000 2.294 36 L HA 0.673 5.013 4.340 -0.000 0.000 0.283 36 L C -0.711 176.187 176.870 0.047 0.000 1.015 36 L CA 0.475 55.341 54.840 0.043 0.000 0.831 36 L CB 1.047 43.133 42.059 0.045 0.000 1.217 36 L HN 0.723 nan 8.230 nan 0.000 0.420 37 D N 3.263 123.685 120.400 0.037 0.000 2.934 37 D HA 0.165 4.805 4.640 -0.000 0.000 0.230 37 D C -0.195 176.123 176.300 0.031 0.000 1.204 37 D CA -0.316 53.705 54.000 0.034 0.000 0.873 37 D CB 2.432 43.247 40.800 0.025 0.000 1.645 37 D HN 0.626 nan 8.370 nan 0.000 0.502 38 K N 2.862 123.281 120.400 0.032 0.000 2.418 38 K HA 0.161 4.481 4.320 -0.000 0.000 0.195 38 K C 0.537 177.152 176.600 0.024 0.000 1.035 38 K CA 0.149 56.456 56.287 0.034 0.000 1.003 38 K CB 0.005 32.533 32.500 0.047 0.000 0.793 38 K HN 0.563 nan 8.250 nan 0.000 0.494 39 L N 2.370 123.599 121.223 0.011 0.000 3.632 39 L HA -0.241 4.098 4.340 -0.000 0.000 0.510 39 L C 0.454 177.322 176.870 -0.002 0.000 1.299 39 L CA 0.328 55.170 54.840 0.004 0.000 0.829 39 L CB -2.570 39.500 42.059 0.018 0.000 1.559 39 L HN 0.458 nan 8.230 nan 0.000 0.857 40 T N -3.055 111.476 114.554 -0.038 0.000 2.801 40 T HA 0.167 4.516 4.350 -0.000 0.000 0.324 40 T C 1.296 175.959 174.700 -0.062 0.000 1.088 40 T CA 0.440 62.522 62.100 -0.029 0.000 0.975 40 T CB 0.203 69.028 68.868 -0.073 0.000 1.316 40 T HN 0.382 nan 8.240 nan 0.000 0.533 41 Y N -0.316 119.995 120.300 0.018 0.000 2.315 41 Y HA 0.133 4.683 4.550 -0.000 0.000 0.288 41 Y C 2.372 178.312 175.900 0.066 0.000 1.154 41 Y CA 0.710 58.829 58.100 0.032 0.000 1.229 41 Y CB -1.137 37.325 38.460 0.003 0.000 0.980 41 Y HN 0.581 nan 8.280 nan 0.000 0.540 42 A N 1.127 123.343 122.820 -1.006 0.000 2.132 42 A HA 0.345 4.664 4.320 -0.000 0.000 0.213 42 A C 1.662 179.153 177.584 -0.154 0.000 1.154 42 A CA 0.359 52.022 52.037 -0.624 0.000 0.753 42 A CB -0.965 17.505 19.000 -0.883 0.000 0.826 42 A HN 0.522 nan 8.150 nan 0.000 0.469 43 G N 0.051 108.774 108.800 -0.129 0.000 2.415 43 G HA2 0.423 4.383 3.960 -0.000 0.000 0.269 43 G HA3 0.423 4.383 3.960 -0.000 0.000 0.269 43 G C -0.675 174.245 174.900 0.033 0.000 1.209 43 G CA -0.294 44.796 45.100 -0.017 0.000 0.835 43 G HN 0.169 nan 8.290 nan 0.000 0.534 44 N N 1.022 119.775 118.700 0.087 0.000 2.500 44 N HA 0.104 4.844 4.740 -0.000 0.000 0.291 44 N C 0.739 176.331 175.510 0.135 0.000 1.092 44 N CA -0.683 52.433 53.050 0.110 0.000 0.890 44 N CB 2.087 40.672 38.487 0.164 0.000 1.466 44 N HN 0.519 nan 8.380 nan 0.000 0.507 45 K N 2.423 122.880 120.400 0.094 0.000 2.211 45 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 45 K C 1.406 178.082 176.600 0.127 0.000 1.047 45 K CA 1.573 57.910 56.287 0.084 0.000 0.935 45 K CB 0.087 32.620 32.500 0.055 0.000 0.728 45 K HN 0.563 nan 8.250 nan 0.000 0.452 46 A N 1.300 124.237 122.820 0.194 0.000 2.070 46 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 46 A C 1.463 179.263 177.584 0.359 0.000 1.159 46 A CA 1.540 53.748 52.037 0.285 0.000 0.656 46 A CB -0.464 18.766 19.000 0.383 0.000 0.800 46 A HN 0.388 nan 8.150 nan 0.000 0.453 47 N N -0.481 118.429 118.700 0.350 0.000 2.453 47 N HA 0.007 4.746 4.740 -0.000 0.000 0.183 47 N C 1.163 176.711 175.510 0.063 0.000 1.041 47 N CA 0.999 54.151 53.050 0.171 0.000 0.900 47 N CB -0.110 38.471 38.487 0.157 0.000 0.961 47 N HN 0.557 nan 8.380 nan 0.000 0.443 48 L N -0.919 120.344 121.223 0.066 0.000 2.803 48 L HA 0.189 4.529 4.340 -0.000 0.000 0.246 48 L C 1.831 178.667 176.870 -0.057 0.000 1.100 48 L CA 0.002 54.813 54.840 -0.050 0.000 0.919 48 L CB 0.088 42.096 42.059 -0.084 0.000 1.285 48 L HN -0.154 nan 8.230 nan 0.000 0.522 49 E N 1.920 122.132 120.200 0.020 0.000 2.149 49 E HA -0.336 4.014 4.350 -0.000 0.000 0.215 49 E C 2.117 178.700 176.600 -0.028 0.000 1.055 49 E CA 2.388 58.794 56.400 0.011 0.000 0.870 49 E CB -0.136 29.599 29.700 0.059 0.000 0.764 49 E HN 0.410 nan 8.360 nan 0.000 0.463 50 A N 0.418 123.235 122.820 -0.006 0.000 1.948 50 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 50 A C 2.292 179.769 177.584 -0.178 0.000 1.177 50 A CA 1.981 53.991 52.037 -0.045 0.000 0.636 50 A CB -0.929 18.087 19.000 0.026 0.000 0.815 50 A HN 0.571 nan 8.150 nan 0.000 0.449 51 I N -3.158 117.230 120.570 -0.304 0.000 3.956 51 I HA 0.334 4.504 4.170 -0.000 0.000 0.333 51 I C -0.173 175.742 176.117 -0.338 0.000 1.302 51 I CA -0.418 60.564 61.300 -0.531 0.000 1.122 51 I CB -0.142 37.323 38.000 -0.892 0.000 1.013 51 I HN -0.006 nan 8.210 nan 0.000 0.405 52 L N 2.907 124.012 121.223 -0.197 0.000 2.416 52 L HA 0.584 4.924 4.340 -0.000 0.000 0.272 52 L C 0.809 177.636 176.870 -0.073 0.000 1.161 52 L CA 0.653 55.423 54.840 -0.117 0.000 0.845 52 L CB 0.623 42.638 42.059 -0.072 0.000 1.119 52 L HN 0.505 nan 8.230 nan 0.000 0.464 53 G N 1.803 110.583 108.800 -0.035 0.000 2.513 53 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.182 53 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.182 53 G C -0.314 174.615 174.900 0.048 0.000 1.190 53 G CA -0.273 44.831 45.100 0.007 0.000 0.987 53 G HN 0.426 nan 8.290 nan 0.000 0.479 54 D N -0.272 120.172 120.400 0.073 0.000 2.218 54 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 54 D C 2.181 178.594 176.300 0.189 0.000 0.976 54 D CA 0.963 55.033 54.000 0.116 0.000 0.853 54 D CB 0.173 41.027 40.800 0.089 0.000 0.939 54 D HN 0.302 nan 8.370 nan 0.000 0.481 55 R N -0.221 120.353 120.500 0.123 0.000 2.189 55 R HA 0.130 4.470 4.340 -0.000 0.000 0.203 55 R C -0.310 175.868 176.300 -0.205 0.000 1.012 55 R CA 0.449 56.590 56.100 0.069 0.000 1.015 55 R CB 0.673 31.065 30.300 0.153 0.000 0.938 55 R HN -0.112 nan 8.270 nan 0.000 0.472 56 V N 1.168 120.995 119.914 -0.145 0.000 2.525 56 V HA 0.337 4.457 4.120 -0.000 0.000 0.299 56 V C -1.015 175.005 176.094 -0.123 0.000 1.034 56 V CA -0.965 61.206 62.300 -0.215 0.000 0.863 56 V CB 1.596 33.315 31.823 -0.173 0.000 0.999 56 V HN 0.158 nan 8.190 nan 0.000 0.423 57 E N 3.620 123.758 120.200 -0.105 0.000 2.199 57 E HA 0.642 4.992 4.350 -0.000 0.000 0.269 57 E C -1.722 174.871 176.600 -0.012 0.000 0.899 57 E CA -0.910 55.485 56.400 -0.007 0.000 0.772 57 E CB 2.232 31.981 29.700 0.082 0.000 1.155 57 E HN 0.573 nan 8.360 nan 0.000 0.408 58 L N 5.237 126.458 121.223 -0.003 0.000 2.287 58 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 58 L C -1.619 175.260 176.870 0.015 0.000 1.022 58 L CA -0.589 54.252 54.840 0.001 0.000 0.814 58 L CB 1.492 43.549 42.059 -0.004 0.000 1.217 58 L HN 0.341 nan 8.230 nan 0.000 0.420 59 V N 6.170 126.097 119.914 0.020 0.000 2.357 59 V HA 0.382 4.501 4.120 -0.000 0.000 0.284 59 V C -0.188 175.921 176.094 0.024 0.000 1.018 59 V CA -0.752 61.562 62.300 0.024 0.000 0.841 59 V CB 1.717 33.556 31.823 0.027 0.000 0.991 59 V HN 0.515 nan 8.190 nan 0.000 0.437 60 V N 5.145 125.073 119.914 0.024 0.000 2.427 60 V HA 0.820 4.940 4.120 -0.000 0.000 0.268 60 V C 0.807 176.919 176.094 0.029 0.000 1.046 60 V CA 0.652 62.968 62.300 0.026 0.000 0.970 60 V CB 0.581 32.419 31.823 0.024 0.000 1.001 60 V HN 1.086 nan 8.190 nan 0.000 0.476 61 G N 3.579 112.399 108.800 0.033 0.000 2.441 61 G HA2 0.385 4.345 3.960 -0.000 0.000 0.294 61 G HA3 0.385 4.345 3.960 -0.000 0.000 0.294 61 G C -2.079 172.849 174.900 0.047 0.000 1.393 61 G CA -0.582 44.541 45.100 0.038 0.000 0.796 61 G HN 0.470 nan 8.290 nan 0.000 0.494 62 D N 0.013 120.446 120.400 0.055 0.000 2.168 62 D HA 0.309 4.948 4.640 -0.000 0.000 0.246 62 D C 1.919 178.244 176.300 0.042 0.000 1.050 62 D CA -0.723 53.319 54.000 0.071 0.000 0.857 62 D CB 1.589 42.459 40.800 0.117 0.000 1.169 62 D HN 0.439 nan 8.370 nan 0.000 0.453 63 I N 0.724 121.309 120.570 0.026 0.000 2.916 63 I HA -0.000 4.170 4.170 -0.000 0.000 0.267 63 I C 1.392 177.474 176.117 -0.057 0.000 1.263 63 I CA 0.570 61.861 61.300 -0.014 0.000 1.471 63 I CB -0.106 37.888 38.000 -0.009 0.000 1.089 63 I HN 0.213 nan 8.210 nan 0.000 0.468 64 A N 0.418 123.209 122.820 -0.047 0.000 2.275 64 A HA 0.011 4.330 4.320 -0.000 0.000 0.212 64 A C 0.877 178.469 177.584 0.014 0.000 1.201 64 A CA 0.078 52.080 52.037 -0.060 0.000 0.843 64 A CB -0.319 18.592 19.000 -0.148 0.000 0.873 64 A HN 0.419 nan 8.150 nan 0.000 0.492 65 D N 0.874 121.289 120.400 0.025 0.000 2.435 65 D HA 0.449 5.089 4.640 -0.000 0.000 0.230 65 D C 1.298 177.602 176.300 0.006 0.000 1.215 65 D CA 0.502 54.521 54.000 0.032 0.000 0.947 65 D CB 0.793 41.616 40.800 0.038 0.000 1.048 65 D HN 0.179 nan 8.370 nan 0.000 0.512 66 A N 3.928 126.747 122.820 -0.002 0.000 1.948 66 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 66 A C 1.970 179.553 177.584 -0.003 0.000 1.177 66 A CA 1.598 53.622 52.037 -0.021 0.000 0.636 66 A CB -0.356 18.630 19.000 -0.024 0.000 0.815 66 A HN 0.674 nan 8.150 nan 0.000 0.449 67 E N -0.792 119.414 120.200 0.010 0.000 2.047 67 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 67 E C 1.927 178.537 176.600 0.017 0.000 0.987 67 E CA 1.310 57.720 56.400 0.017 0.000 0.799 67 E CB -0.187 29.525 29.700 0.019 0.000 0.752 67 E HN 0.466 nan 8.360 nan 0.000 0.449 68 L N 0.460 121.692 121.223 0.015 0.000 2.056 68 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 68 L C 2.223 179.096 176.870 0.006 0.000 1.078 68 L CA 1.305 56.152 54.840 0.012 0.000 0.749 68 L CB -0.438 41.631 42.059 0.016 0.000 0.901 68 L HN 0.031 nan 8.230 nan 0.000 0.433 69 V N -0.042 119.872 119.914 0.001 0.000 2.407 69 V HA -0.308 3.811 4.120 -0.000 0.000 0.248 69 V C 2.299 178.396 176.094 0.004 0.000 1.055 69 V CA 1.972 64.267 62.300 -0.007 0.000 1.049 69 V CB -0.782 31.023 31.823 -0.029 0.000 0.662 69 V HN 0.593 nan 8.190 nan 0.000 0.455 70 D N -0.041 120.377 120.400 0.030 0.000 2.117 70 D HA -0.222 4.417 4.640 -0.000 0.000 0.198 70 D C 2.244 178.560 176.300 0.027 0.000 0.982 70 D CA 1.421 55.478 54.000 0.094 0.000 0.828 70 D CB -0.150 40.714 40.800 0.108 0.000 0.967 70 D HN 0.359 nan 8.370 nan 0.000 0.464 71 K N -0.109 120.294 120.400 0.005 0.000 2.057 71 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 71 K C 2.132 178.693 176.600 -0.065 0.000 1.049 71 K CA 1.045 57.320 56.287 -0.021 0.000 0.931 71 K CB -0.105 32.393 32.500 -0.004 0.000 0.714 71 K HN 0.245 nan 8.250 nan 0.000 0.440 72 L N 0.162 121.352 121.223 -0.055 0.000 2.072 72 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 72 L C 2.644 179.440 176.870 -0.124 0.000 1.079 72 L CA 0.949 55.752 54.840 -0.061 0.000 0.752 72 L CB -0.530 41.517 42.059 -0.021 0.000 0.906 72 L HN 0.239 nan 8.230 nan 0.000 0.436 73 A N 0.360 123.082 122.820 -0.163 0.000 2.019 73 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 73 A C 2.488 179.684 177.584 -0.646 0.000 1.164 73 A CA 1.502 53.379 52.037 -0.266 0.000 0.644 73 A CB -0.563 18.361 19.000 -0.127 0.000 0.805 73 A HN 0.390 nan 8.150 nan 0.000 0.449 74 A N 0.437 122.773 122.820 -0.807 0.000 2.070 74 A HA -0.114 4.205 4.320 -0.000 0.000 0.220 74 A C 1.764 179.102 177.584 -0.412 0.000 1.159 74 A CA 1.634 53.109 52.037 -0.938 0.000 0.656 74 A CB -0.386 18.352 19.000 -0.438 0.000 0.800 74 A HN 0.710 nan 8.150 nan 0.000 0.453 75 K N -1.615 118.632 120.400 -0.255 0.000 2.537 75 K HA 0.658 4.978 4.320 -0.000 0.000 0.206 75 K C 0.074 176.630 176.600 -0.073 0.000 1.041 75 K CA 0.289 56.500 56.287 -0.126 0.000 1.090 75 K CB 0.402 32.852 32.500 -0.084 0.000 0.833 75 K HN 0.224 nan 8.250 nan 0.000 0.493 76 A N 1.585 124.352 122.820 -0.088 0.000 2.350 76 A HA 0.455 4.774 4.320 -0.000 0.000 0.318 76 A C -0.720 176.872 177.584 0.012 0.000 1.132 76 A CA -0.637 51.391 52.037 -0.016 0.000 0.811 76 A CB 1.038 20.029 19.000 -0.015 0.000 1.313 76 A HN 0.338 nan 8.150 nan 0.000 0.454 77 D N -1.063 119.374 120.400 0.062 0.000 2.469 77 D HA 0.515 5.155 4.640 -0.000 0.000 0.215 77 D C -0.055 176.259 176.300 0.023 0.000 1.154 77 D CA 0.670 54.737 54.000 0.111 0.000 0.832 77 D CB 0.567 41.499 40.800 0.220 0.000 1.008 77 D HN 0.961 nan 8.370 nan 0.000 0.506 78 A N -0.021 122.756 122.820 -0.071 0.000 2.590 78 A HA 0.613 4.933 4.320 -0.000 0.000 0.294 78 A C -1.897 175.615 177.584 -0.120 0.000 1.046 78 A CA -0.832 51.061 52.037 -0.240 0.000 0.684 78 A CB 0.770 19.369 19.000 -0.668 0.000 1.279 78 A HN 0.108 nan 8.150 nan 0.000 0.415 79 I N 1.465 121.960 120.570 -0.125 0.000 2.466 79 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 79 I C -0.924 175.042 176.117 -0.253 0.000 1.026 79 I CA -0.992 60.250 61.300 -0.095 0.000 1.078 79 I CB 2.166 40.185 38.000 0.031 0.000 1.249 79 I HN 0.350 nan 8.210 nan 0.000 0.429 80 V N 4.992 124.810 119.914 -0.159 0.000 2.334 80 V HA 0.222 4.341 4.120 -0.000 0.000 0.281 80 V C -0.434 175.549 176.094 -0.185 0.000 1.016 80 V CA -0.661 61.499 62.300 -0.233 0.000 0.832 80 V CB 1.033 32.789 31.823 -0.111 0.000 0.999 80 V HN 0.586 nan 8.190 nan 0.000 0.439 81 H N 4.432 123.188 119.070 -0.523 0.000 2.741 81 H HA 0.401 4.956 4.556 -0.001 0.000 0.282 81 H C -0.376 174.710 175.328 -0.403 0.000 1.122 81 H CA -0.449 55.377 56.048 -0.369 0.000 1.293 81 H CB 0.443 29.982 29.762 -0.371 0.000 1.415 81 H HN 0.605 nan 8.280 nan 0.000 0.472 82 Y N 2.678 122.788 120.300 -0.316 0.000 2.498 82 Y HA 0.363 4.913 4.550 -0.001 0.000 0.259 82 Y C 1.548 177.265 175.900 -0.306 0.000 1.086 82 Y CA 0.343 58.236 58.100 -0.345 0.000 1.287 82 Y CB 0.195 38.526 38.460 -0.215 0.000 1.146 82 Y HN 0.690 nan 8.280 nan 0.000 0.523 83 A N 1.592 124.387 122.820 -0.043 0.000 2.566 83 A HA 0.472 4.792 4.320 -0.000 0.000 0.245 83 A C 0.383 177.947 177.584 -0.033 0.000 1.056 83 A CA 0.891 52.945 52.037 0.028 0.000 0.757 83 A CB -0.731 18.369 19.000 0.167 0.000 0.979 83 A HN 0.444 nan 8.150 nan 0.000 0.508 84 A N 2.489 125.306 122.820 -0.005 0.000 2.522 84 A HA 0.570 4.889 4.320 -0.000 0.000 0.294 84 A C -0.986 176.572 177.584 -0.044 0.000 1.001 84 A CA -0.753 51.285 52.037 0.001 0.000 0.642 84 A CB 0.483 19.497 19.000 0.024 0.000 1.326 84 A HN 0.680 nan 8.150 nan 0.000 0.435 85 E N 1.393 121.502 120.200 -0.152 0.000 2.152 85 E HA 0.367 4.717 4.350 -0.000 0.000 0.285 85 E C 0.655 177.179 176.600 -0.126 0.000 1.043 85 E CA 0.532 56.685 56.400 -0.411 0.000 0.839 85 E CB 1.277 30.190 29.700 -1.313 0.000 1.069 85 E HN 0.749 nan 8.360 nan 0.000 0.399 86 S N 2.226 117.922 115.700 -0.006 0.000 2.554 86 S HA 0.050 4.520 4.470 -0.000 0.000 0.226 86 S C 0.267 174.691 174.600 -0.294 0.000 0.980 86 S CA -0.237 57.919 58.200 -0.074 0.000 0.939 86 S CB 0.027 63.256 63.200 0.048 0.000 0.832 86 S HN 0.401 nan 8.310 nan 0.000 0.486 87 H N 2.170 121.211 119.070 -0.049 0.000 2.551 87 H HA 0.526 5.082 4.556 -0.000 0.000 0.321 87 H C 0.848 176.201 175.328 0.041 0.000 1.028 87 H CA -0.937 55.103 56.048 -0.013 0.000 1.215 87 H CB 0.627 30.463 29.762 0.123 0.000 1.414 87 H HN 0.003 nan 8.280 nan 0.000 0.480 88 N N 3.223 121.746 118.700 -0.295 0.000 2.061 88 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 88 N C 0.722 176.044 175.510 -0.313 0.000 1.030 88 N CA 1.497 54.424 53.050 -0.204 0.000 0.856 88 N CB 0.198 38.650 38.487 -0.058 0.000 1.023 88 N HN 0.703 nan 8.380 nan 0.000 0.424 89 D N 0.913 120.981 120.400 -0.553 0.000 2.149 89 D HA -0.094 4.545 4.640 -0.000 0.000 0.198 89 D C 1.491 177.682 176.300 -0.181 0.000 0.990 89 D CA 0.808 54.615 54.000 -0.321 0.000 0.839 89 D CB -0.367 40.307 40.800 -0.210 0.000 0.948 89 D HN 0.270 nan 8.370 nan 0.000 0.460 90 N N 0.418 119.052 118.700 -0.111 0.000 2.188 90 N HA -0.114 4.625 4.740 -0.000 0.000 0.184 90 N C 1.896 177.383 175.510 -0.038 0.000 1.018 90 N CA 1.105 54.188 53.050 0.053 0.000 0.858 90 N CB -0.400 38.247 38.487 0.266 0.000 0.989 90 N HN 0.191 nan 8.380 nan 0.000 0.426 91 S N 0.719 116.182 115.700 -0.394 0.000 2.419 91 S HA -0.006 4.464 4.470 -0.000 0.000 0.233 91 S C 1.971 176.329 174.600 -0.403 0.000 1.016 91 S CA 0.547 58.170 58.200 -0.961 0.000 0.974 91 S CB -0.506 61.795 63.200 -1.499 0.000 0.786 91 S HN 0.237 nan 8.310 nan 0.000 0.492 92 L N 0.947 122.021 121.223 -0.248 0.000 2.313 92 L HA 0.094 4.433 4.340 -0.000 0.000 0.214 92 L C 2.138 178.950 176.870 -0.098 0.000 1.119 92 L CA 1.002 55.752 54.840 -0.149 0.000 0.809 92 L CB -0.553 41.432 42.059 -0.122 0.000 0.933 92 L HN 0.365 nan 8.230 nan 0.000 0.449 93 N N -1.013 117.638 118.700 -0.082 0.000 2.336 93 N HA -0.063 4.677 4.740 -0.000 0.000 0.177 93 N C -0.023 175.475 175.510 -0.019 0.000 1.018 93 N CA 0.583 53.608 53.050 -0.042 0.000 0.878 93 N CB 0.397 38.865 38.487 -0.032 0.000 0.997 93 N HN 0.066 nan 8.380 nan 0.000 0.433 94 D N -1.286 119.112 120.400 -0.002 0.000 2.318 94 D HA 0.201 4.841 4.640 -0.000 0.000 0.233 94 D C -2.460 173.897 176.300 0.095 0.000 1.348 94 D CA -1.689 52.339 54.000 0.045 0.000 0.983 94 D CB 1.374 42.217 40.800 0.071 0.000 1.416 94 D HN -0.167 nan 8.370 nan 0.000 0.558 95 P HA -0.041 nan 4.420 nan 0.000 0.229 95 P C 1.455 178.901 177.300 0.243 0.000 1.160 95 P CA 0.331 63.474 63.100 0.072 0.000 0.777 95 P CB 0.417 32.114 31.700 -0.004 0.000 0.814 96 S N 1.051 116.864 115.700 0.188 0.000 2.380 96 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 96 S C -0.327 174.418 174.600 0.242 0.000 1.050 96 S CA 2.265 60.572 58.200 0.178 0.000 1.100 96 S CB -1.734 61.535 63.200 0.114 0.000 0.984 96 S HN 0.183 nan 8.310 nan 0.000 0.434 97 P HA -0.042 nan 4.420 nan 0.000 0.223 97 P C 0.913 178.333 177.300 0.201 0.000 1.151 97 P CA 0.956 64.184 63.100 0.214 0.000 0.787 97 P CB -0.267 31.512 31.700 0.132 0.000 0.788 98 F N 0.064 120.118 119.950 0.174 0.000 2.206 98 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 98 F C 2.582 178.488 175.800 0.175 0.000 1.090 98 F CA 0.847 58.956 58.000 0.183 0.000 1.323 98 F CB -1.062 38.041 39.000 0.173 0.000 1.028 98 F HN -0.219 nan 8.300 nan 0.000 0.492 99 I N -0.252 120.525 120.570 0.345 0.000 2.179 99 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 99 I C 2.475 178.758 176.117 0.276 0.000 1.088 99 I CA 1.876 63.330 61.300 0.255 0.000 1.357 99 I CB -1.424 36.689 38.000 0.188 0.000 1.051 99 I HN 0.208 nan 8.210 nan 0.000 0.409 100 H N 1.017 120.189 119.070 0.169 0.000 2.270 100 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 100 H C 2.249 177.657 175.328 0.134 0.000 1.077 100 H CA 2.768 58.900 56.048 0.140 0.000 1.294 100 H CB -0.155 29.670 29.762 0.105 0.000 1.371 100 H HN 0.146 nan 8.280 nan 0.000 0.491 101 T N 0.430 115.012 114.554 0.047 0.000 2.732 101 T HA -0.094 4.255 4.350 -0.000 0.000 0.261 101 T C 1.808 176.541 174.700 0.055 0.000 1.040 101 T CA 1.244 63.329 62.100 -0.024 0.000 1.145 101 T CB -0.223 68.669 68.868 0.041 0.000 0.866 101 T HN 0.382 nan 8.240 nan 0.000 0.427 102 N N 0.566 119.345 118.700 0.131 0.000 2.142 102 N HA 0.028 4.767 4.740 -0.000 0.000 0.186 102 N C 1.364 177.007 175.510 0.223 0.000 1.023 102 N CA 0.914 54.076 53.050 0.187 0.000 0.852 102 N CB -0.371 38.248 38.487 0.220 0.000 0.998 102 N HN 0.312 nan 8.380 nan 0.000 0.424 103 F N 0.915 120.902 119.950 0.061 0.000 2.289 103 F HA 0.202 4.729 4.527 -0.000 0.000 0.280 103 F C 1.956 177.762 175.800 0.009 0.000 1.045 103 F CA 0.268 58.285 58.000 0.029 0.000 1.236 103 F CB -0.198 38.816 39.000 0.023 0.000 1.116 103 F HN -0.199 nan 8.300 nan 0.000 0.550 104 I N 0.883 121.504 120.570 0.084 0.000 2.264 104 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 104 I C 2.688 178.746 176.117 -0.097 0.000 1.111 104 I CA 1.630 62.926 61.300 -0.007 0.000 1.382 104 I CB -2.262 35.764 38.000 0.043 0.000 1.060 104 I HN 0.330 nan 8.210 nan 0.000 0.418 105 G N 0.327 109.041 108.800 -0.145 0.000 2.421 105 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 105 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 105 G C 1.680 176.465 174.900 -0.192 0.000 1.171 105 G CA 1.333 46.342 45.100 -0.151 0.000 0.775 105 G HN 0.327 nan 8.290 nan 0.000 0.543 106 T N 0.005 114.462 114.554 -0.161 0.000 2.746 106 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 106 T C 1.968 176.394 174.700 -0.457 0.000 1.039 106 T CA 1.341 63.287 62.100 -0.257 0.000 1.142 106 T CB -0.341 68.459 68.868 -0.113 0.000 0.866 106 T HN 0.390 nan 8.240 nan 0.000 0.444 107 Y N 2.438 122.372 120.300 -0.611 0.000 2.128 107 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 107 Y C 2.453 178.069 175.900 -0.474 0.000 1.154 107 Y CA 1.651 59.339 58.100 -0.687 0.000 1.149 107 Y CB -1.069 37.013 38.460 -0.630 0.000 0.976 107 Y HN 0.117 nan 8.280 nan 0.000 0.505 108 T N 1.630 115.817 114.554 -0.611 0.000 2.720 108 T HA -0.191 4.158 4.350 -0.000 0.000 0.268 108 T C 2.045 176.468 174.700 -0.461 0.000 1.037 108 T CA 1.957 63.718 62.100 -0.565 0.000 1.144 108 T CB -0.578 68.125 68.868 -0.276 0.000 0.864 108 T HN 0.350 nan 8.240 nan 0.000 0.444 109 L N 0.253 121.234 121.223 -0.404 0.000 2.093 109 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 109 L C 2.488 179.074 176.870 -0.473 0.000 1.085 109 L CA 0.934 55.583 54.840 -0.318 0.000 0.755 109 L CB -0.605 41.321 42.059 -0.223 0.000 0.904 109 L HN 0.234 nan 8.230 nan 0.000 0.435 110 L N -0.579 120.205 121.223 -0.731 0.000 2.083 110 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 110 L C 2.725 179.321 176.870 -0.458 0.000 1.083 110 L CA 1.015 55.350 54.840 -0.841 0.000 0.752 110 L CB -0.437 40.923 42.059 -1.165 0.000 0.899 110 L HN 0.274 nan 8.230 nan 0.000 0.433 111 E N -0.013 119.923 120.200 -0.440 0.000 2.150 111 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 111 E C 2.235 178.718 176.600 -0.196 0.000 0.985 111 E CA 1.230 57.474 56.400 -0.260 0.000 0.814 111 E CB -0.056 29.414 29.700 -0.383 0.000 0.752 111 E HN 0.471 nan 8.360 nan 0.000 0.466 112 A N 1.261 123.972 122.820 -0.181 0.000 1.929 112 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 112 A C 2.382 179.995 177.584 0.049 0.000 1.176 112 A CA 1.598 53.620 52.037 -0.024 0.000 0.628 112 A CB -0.382 18.620 19.000 0.003 0.000 0.816 112 A HN 0.245 nan 8.150 nan 0.000 0.444 113 A N -0.213 122.579 122.820 -0.045 0.000 1.969 113 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 113 A C 2.210 179.796 177.584 0.003 0.000 1.169 113 A CA 1.657 53.697 52.037 0.006 0.000 0.635 113 A CB -0.430 18.521 19.000 -0.080 0.000 0.810 113 A HN 0.559 nan 8.150 nan 0.000 0.445 114 R N -0.039 120.430 120.500 -0.053 0.000 2.073 114 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 114 R C 2.246 178.477 176.300 -0.115 0.000 1.120 114 R CA 1.773 57.835 56.100 -0.062 0.000 0.967 114 R CB -0.264 29.976 30.300 -0.101 0.000 0.862 114 R HN 0.510 nan 8.270 nan 0.000 0.436 115 K N -0.526 119.769 120.400 -0.175 0.000 2.026 115 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 115 K C 1.187 177.552 176.600 -0.393 0.000 1.048 115 K CA 1.675 57.764 56.287 -0.330 0.000 0.929 115 K CB -0.102 32.116 32.500 -0.471 0.000 0.713 115 K HN 0.293 nan 8.250 nan 0.000 0.439 116 Y N 0.401 120.680 120.300 -0.035 0.000 2.466 116 Y HA 0.057 4.607 4.550 -0.000 0.000 0.272 116 Y C -0.073 175.829 175.900 0.003 0.000 1.169 116 Y CA 0.255 58.347 58.100 -0.013 0.000 1.285 116 Y CB 0.301 38.757 38.460 -0.007 0.000 1.078 116 Y HN 0.255 nan 8.280 nan 0.000 0.523 117 D N 1.332 121.787 120.400 0.091 0.000 2.697 117 D HA -0.200 4.440 4.640 -0.000 0.000 0.238 117 D C -0.533 175.833 176.300 0.110 0.000 1.152 117 D CA 0.693 54.740 54.000 0.079 0.000 0.666 117 D CB -1.197 39.638 40.800 0.058 0.000 1.037 117 D HN 0.554 nan 8.370 nan 0.000 0.423 118 I N -3.034 117.606 120.570 0.118 0.000 2.910 118 I HA 0.695 4.865 4.170 -0.000 0.000 0.310 118 I C 0.513 176.685 176.117 0.093 0.000 1.043 118 I CA -1.633 59.732 61.300 0.109 0.000 1.053 118 I CB 1.438 39.496 38.000 0.098 0.000 1.242 118 I HN -0.121 nan 8.210 nan 0.000 0.452 119 R N 2.150 122.673 120.500 0.039 0.000 2.623 119 R HA 0.301 4.641 4.340 -0.000 0.000 0.271 119 R C -1.636 174.678 176.300 0.023 0.000 1.043 119 R CA 0.497 56.583 56.100 -0.025 0.000 1.083 119 R CB 0.180 30.298 30.300 -0.303 0.000 0.974 119 R HN 0.650 nan 8.270 nan 0.000 0.436 120 F N 3.577 123.472 119.950 -0.091 0.000 2.557 120 F HA 0.292 4.818 4.527 -0.001 0.000 0.316 120 F C -1.424 174.355 175.800 -0.034 0.000 1.141 120 F CA -0.807 57.149 58.000 -0.074 0.000 0.922 120 F CB 1.276 40.237 39.000 -0.065 0.000 1.194 120 F HN 0.697 nan 8.300 nan 0.000 0.443 121 H N 4.002 122.691 119.070 -0.634 0.000 2.646 121 H HA 0.327 4.883 4.556 -0.000 0.000 0.328 121 H C -1.474 173.490 175.328 -0.607 0.000 0.998 121 H CA -0.572 55.203 56.048 -0.455 0.000 1.225 121 H CB 0.609 30.135 29.762 -0.392 0.000 1.457 121 H HN 0.685 nan 8.280 nan 0.000 0.505 122 H N 4.380 122.847 119.070 -1.006 0.000 2.652 122 H HA 0.347 4.903 4.556 -0.001 0.000 0.298 122 H C -0.876 174.015 175.328 -0.728 0.000 1.076 122 H CA -0.433 55.237 56.048 -0.630 0.000 1.360 122 H CB 0.308 29.977 29.762 -0.156 0.000 1.421 122 H HN 0.387 nan 8.280 nan 0.000 0.464 123 V N 5.408 124.776 119.914 -0.910 0.000 2.385 123 V HA 0.279 4.399 4.120 -0.000 0.000 0.269 123 V C 0.431 176.121 176.094 -0.673 0.000 1.043 123 V CA -0.048 61.824 62.300 -0.714 0.000 0.906 123 V CB 0.747 32.038 31.823 -0.886 0.000 0.995 123 V HN 0.840 nan 8.190 nan 0.000 0.467 124 S N 3.242 118.695 115.700 -0.410 0.000 2.841 124 S HA 0.737 5.207 4.470 -0.000 0.000 0.318 124 S C -0.306 174.182 174.600 -0.186 0.000 1.127 124 S CA -0.287 57.722 58.200 -0.318 0.000 0.883 124 S CB 2.259 65.307 63.200 -0.254 0.000 1.271 124 S HN 0.812 nan 8.310 nan 0.000 0.567 125 T N -0.140 114.287 114.554 -0.213 0.000 2.924 125 T HA 0.381 4.730 4.350 -0.000 0.000 0.291 125 T C 0.143 174.657 174.700 -0.311 0.000 1.045 125 T CA -0.336 61.648 62.100 -0.194 0.000 1.015 125 T CB 1.017 69.816 68.868 -0.115 0.000 1.103 125 T HN 0.698 nan 8.240 nan 0.000 0.496 126 D N 1.288 121.533 120.400 -0.260 0.000 2.348 126 D HA -0.055 4.585 4.640 -0.000 0.000 0.216 126 D C 1.139 177.127 176.300 -0.520 0.000 0.970 126 D CA 0.715 54.560 54.000 -0.257 0.000 0.889 126 D CB -0.098 40.691 40.800 -0.019 0.000 0.912 126 D HN 0.776 nan 8.370 nan 0.000 0.524 127 E N 0.427 120.300 120.200 -0.545 0.000 2.409 127 E HA -0.083 4.266 4.350 -0.000 0.000 0.198 127 E C 2.185 178.506 176.600 -0.465 0.000 1.024 127 E CA 0.780 56.887 56.400 -0.488 0.000 0.861 127 E CB 0.046 29.608 29.700 -0.229 0.000 0.788 127 E HN 0.415 nan 8.360 nan 0.000 0.521 128 V N -1.804 117.681 119.914 -0.716 0.000 2.759 128 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 128 V C 1.550 177.083 176.094 -0.934 0.000 1.080 128 V CA 1.281 63.046 62.300 -0.892 0.000 1.101 128 V CB -0.983 30.055 31.823 -1.310 0.000 0.698 128 V HN 0.221 nan 8.190 nan 0.000 0.477 129 Y N 1.942 121.816 120.300 -0.710 0.000 2.511 129 Y HA 0.509 5.059 4.550 -0.001 0.000 0.279 129 Y C 1.906 177.593 175.900 -0.355 0.000 1.157 129 Y CA 0.437 58.127 58.100 -0.684 0.000 1.300 129 Y CB 0.057 37.699 38.460 -1.363 0.000 1.052 129 Y HN 0.577 nan 8.280 nan 0.000 0.529 130 G N 0.476 109.222 108.800 -0.090 0.000 2.503 130 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 130 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 130 G C -1.310 173.823 174.900 0.388 0.000 1.179 130 G CA -0.102 45.074 45.100 0.127 0.000 0.944 130 G HN 0.239 nan 8.290 nan 0.000 0.580 131 D N -0.304 120.293 120.400 0.330 0.000 2.419 131 D HA 0.773 5.413 4.640 -0.000 0.000 0.234 131 D C -0.147 176.293 176.300 0.234 0.000 1.014 131 D CA -0.465 53.712 54.000 0.296 0.000 0.919 131 D CB 1.471 42.340 40.800 0.116 0.000 1.366 131 D HN 0.566 nan 8.370 nan 0.000 0.490 132 L N 1.854 123.137 121.223 0.100 0.000 2.354 132 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 132 L C -2.248 174.587 176.870 -0.059 0.000 1.008 132 L CA -2.049 52.790 54.840 -0.002 0.000 0.819 132 L CB 2.442 44.416 42.059 -0.141 0.000 1.339 132 L HN 0.255 nan 8.230 nan 0.000 0.420 133 P HA 0.236 nan 4.420 nan 0.000 0.276 133 P C -0.756 176.489 177.300 -0.091 0.000 1.252 133 P CA -0.446 62.612 63.100 -0.070 0.000 0.802 133 P CB 0.562 32.229 31.700 -0.057 0.000 1.035 134 L N 1.770 122.939 121.223 -0.090 0.000 2.467 134 L HA 0.173 4.513 4.340 -0.000 0.000 0.270 134 L C 2.105 178.923 176.870 -0.088 0.000 1.205 134 L CA -0.066 54.720 54.840 -0.090 0.000 0.828 134 L CB 0.111 42.122 42.059 -0.080 0.000 1.101 134 L HN 0.421 nan 8.230 nan 0.000 0.479 135 R N 1.077 121.532 120.500 -0.076 0.000 2.105 135 R HA -0.193 4.146 4.340 -0.000 0.000 0.239 135 R C 1.841 178.066 176.300 -0.125 0.000 1.135 135 R CA 1.875 57.932 56.100 -0.071 0.000 0.967 135 R CB -0.188 30.102 30.300 -0.017 0.000 0.861 135 R HN 0.751 nan 8.270 nan 0.000 0.442 136 E N 0.356 120.497 120.200 -0.099 0.000 2.409 136 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 136 E C 0.316 176.818 176.600 -0.163 0.000 1.024 136 E CA 1.030 57.353 56.400 -0.128 0.000 0.861 136 E CB 0.103 29.769 29.700 -0.057 0.000 0.788 136 E HN 0.252 nan 8.360 nan 0.000 0.521 137 D N 0.652 120.970 120.400 -0.137 0.000 2.402 137 D HA 0.213 4.853 4.640 -0.000 0.000 0.216 137 D C -0.144 176.082 176.300 -0.123 0.000 1.128 137 D CA 0.042 53.973 54.000 -0.115 0.000 0.833 137 D CB 0.583 41.335 40.800 -0.080 0.000 0.971 137 D HN 0.193 nan 8.370 nan 0.000 0.503 138 L N 1.908 123.030 121.223 -0.168 0.000 2.329 138 L HA 0.270 4.610 4.340 -0.000 0.000 0.279 138 L C -1.197 175.571 176.870 -0.169 0.000 1.014 138 L CA -1.792 52.967 54.840 -0.136 0.000 0.814 138 L CB 2.408 44.406 42.059 -0.103 0.000 1.257 138 L HN -0.288 nan 8.230 nan 0.000 0.424 139 P HA -0.138 nan 4.420 nan 0.000 0.218 139 P C 0.922 178.231 177.300 0.015 0.000 1.146 139 P CA 1.167 64.238 63.100 -0.048 0.000 0.813 139 P CB 0.348 32.037 31.700 -0.018 0.000 0.778 140 G N -2.345 106.469 108.800 0.023 0.000 3.393 140 G HA2 0.046 4.006 3.960 -0.000 0.000 0.255 140 G HA3 0.046 4.006 3.960 -0.000 0.000 0.255 140 G C -0.258 174.752 174.900 0.183 0.000 1.097 140 G CA -0.247 44.914 45.100 0.102 0.000 0.780 140 G HN 0.199 nan 8.290 nan 0.000 0.540 141 H N -1.426 117.633 119.070 -0.019 0.000 2.820 141 H HA -0.204 4.352 4.556 -0.000 0.000 0.295 141 H C 1.900 177.211 175.328 -0.028 0.000 1.187 141 H CA 1.125 57.161 56.048 -0.021 0.000 1.144 141 H CB -1.342 28.411 29.762 -0.015 0.000 1.354 141 H HN 0.979 nan 8.280 nan 0.000 0.395 142 G N -0.978 107.845 108.800 0.038 0.000 2.195 142 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.246 142 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.246 142 G C 0.870 175.774 174.900 0.007 0.000 0.984 142 G CA 0.588 45.689 45.100 0.001 0.000 0.633 142 G HN 0.477 nan 8.290 nan 0.000 0.525 143 E N 0.503 120.723 120.200 0.033 0.000 2.472 143 E HA 0.402 4.752 4.350 -0.000 0.000 0.196 143 E C 1.665 178.276 176.600 0.019 0.000 1.033 143 E CA 0.762 57.176 56.400 0.023 0.000 0.886 143 E CB 0.158 29.875 29.700 0.029 0.000 0.944 143 E HN 0.674 nan 8.360 nan 0.000 0.492 144 G N 0.896 109.707 108.800 0.018 0.000 2.528 144 G HA2 0.373 4.333 3.960 -0.000 0.000 0.289 144 G HA3 0.373 4.333 3.960 -0.000 0.000 0.289 144 G C -2.482 172.420 174.900 0.004 0.000 1.192 144 G CA -1.392 43.716 45.100 0.013 0.000 0.921 144 G HN -0.071 nan 8.290 nan 0.000 0.512 145 P HA 0.208 nan 4.420 nan 0.000 0.263 145 P C 0.883 178.184 177.300 0.002 0.000 1.195 145 P CA 1.498 64.600 63.100 0.004 0.000 0.762 145 P CB 0.968 32.672 31.700 0.007 0.000 0.799 146 G N 2.807 111.607 108.800 0.000 0.000 2.184 146 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.264 146 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.264 146 G C 0.714 175.608 174.900 -0.010 0.000 0.975 146 G CA -0.038 45.065 45.100 0.005 0.000 0.642 146 G HN 0.597 nan 8.290 nan 0.000 0.536 147 E N -0.143 120.040 120.200 -0.029 0.000 2.479 147 E HA 0.175 4.524 4.350 -0.000 0.000 0.193 147 E C 0.825 177.355 176.600 -0.116 0.000 1.049 147 E CA 0.427 56.791 56.400 -0.058 0.000 0.870 147 E CB 0.327 30.003 29.700 -0.040 0.000 0.944 147 E HN 0.478 nan 8.360 nan 0.000 0.492 148 K N 0.221 120.551 120.400 -0.116 0.000 2.512 148 K HA 0.357 4.677 4.320 -0.000 0.000 0.263 148 K C -0.917 175.617 176.600 -0.110 0.000 0.966 148 K CA -0.679 55.493 56.287 -0.192 0.000 0.851 148 K CB 1.781 34.220 32.500 -0.102 0.000 1.395 148 K HN -0.121 nan 8.250 nan 0.000 0.440 149 F N 1.434 121.311 119.950 -0.122 0.000 2.484 149 F HA 0.143 4.670 4.527 -0.000 0.000 0.360 149 F C 1.318 176.956 175.800 -0.269 0.000 1.101 149 F CA 0.086 57.914 58.000 -0.288 0.000 1.251 149 F CB 1.131 39.907 39.000 -0.373 0.000 1.132 149 F HN 0.533 nan 8.300 nan 0.000 0.570 150 T N -0.765 113.708 114.554 -0.134 0.000 2.831 150 T HA 0.580 4.930 4.350 -0.000 0.000 0.287 150 T C 0.558 175.162 174.700 -0.159 0.000 1.070 150 T CA -0.421 61.620 62.100 -0.099 0.000 1.010 150 T CB 1.545 70.387 68.868 -0.043 0.000 1.264 150 T HN 0.549 nan 8.240 nan 0.000 0.532 151 A N -0.133 122.652 122.820 -0.058 0.000 2.172 151 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 151 A C 1.639 179.230 177.584 0.012 0.000 1.154 151 A CA 0.759 52.790 52.037 -0.009 0.000 0.701 151 A CB -0.605 18.372 19.000 -0.037 0.000 0.789 151 A HN 0.756 nan 8.150 nan 0.000 0.465 152 E N -0.089 120.099 120.200 -0.019 0.000 2.481 152 E HA 0.063 4.412 4.350 -0.000 0.000 0.198 152 E C -0.111 176.498 176.600 0.015 0.000 1.027 152 E CA 0.106 56.509 56.400 0.005 0.000 0.900 152 E CB -0.258 29.440 29.700 -0.003 0.000 0.993 152 E HN 0.368 nan 8.360 nan 0.000 0.482 153 T N 2.711 117.236 114.554 -0.048 0.000 2.930 153 T HA 0.123 4.473 4.350 -0.000 0.000 0.306 153 T C 0.415 175.218 174.700 0.172 0.000 1.045 153 T CA -0.273 61.799 62.100 -0.046 0.000 1.134 153 T CB 0.305 68.954 68.868 -0.364 0.000 0.961 153 T HN -0.038 nan 8.240 nan 0.000 0.545 154 N N 1.410 120.214 118.700 0.173 0.000 2.479 154 N HA 0.153 4.893 4.740 -0.000 0.000 0.257 154 N C -0.723 175.002 175.510 0.359 0.000 1.232 154 N CA -0.024 53.163 53.050 0.229 0.000 0.920 154 N CB 0.084 38.651 38.487 0.134 0.000 1.105 154 N HN 0.439 nan 8.380 nan 0.000 0.444 155 Y N 0.907 121.243 120.300 0.059 0.000 2.359 155 Y HA 0.184 4.734 4.550 -0.001 0.000 0.330 155 Y C 0.984 176.871 175.900 -0.022 0.000 1.143 155 Y CA -0.193 57.889 58.100 -0.031 0.000 1.318 155 Y CB 0.362 38.773 38.460 -0.081 0.000 1.234 155 Y HN 0.573 nan 8.280 nan 0.000 0.522 156 N N 3.927 122.644 118.700 0.028 0.000 2.658 156 N HA 0.095 4.834 4.740 -0.000 0.000 0.238 156 N C -3.153 172.347 175.510 -0.017 0.000 1.495 156 N CA -0.975 52.092 53.050 0.029 0.000 0.883 156 N CB 0.716 39.240 38.487 0.061 0.000 1.463 156 N HN 0.269 nan 8.380 nan 0.000 0.531 157 P HA 0.115 nan 4.420 nan 0.000 0.268 157 P C 0.111 177.400 177.300 -0.019 0.000 1.205 157 P CA 0.137 63.191 63.100 -0.076 0.000 0.771 157 P CB 1.687 33.313 31.700 -0.124 0.000 0.858 158 S N 0.464 116.169 115.700 0.009 0.000 2.483 158 S HA 0.046 4.516 4.470 -0.000 0.000 0.221 158 S C 1.123 175.732 174.600 0.014 0.000 1.030 158 S CA 0.205 58.422 58.200 0.028 0.000 0.925 158 S CB -0.072 63.169 63.200 0.067 0.000 0.795 158 S HN 0.765 nan 8.310 nan 0.000 0.511 159 S N 0.615 116.322 115.700 0.012 0.000 2.715 159 S HA 0.540 5.010 4.470 -0.000 0.000 0.307 159 S C -2.713 171.864 174.600 -0.038 0.000 1.119 159 S CA -1.428 56.768 58.200 -0.007 0.000 0.937 159 S CB 1.258 64.473 63.200 0.026 0.000 1.150 159 S HN -0.199 nan 8.310 nan 0.000 0.521 160 P HA -0.071 nan 4.420 nan 0.000 0.217 160 P C 1.059 178.325 177.300 -0.058 0.000 1.150 160 P CA 0.963 63.999 63.100 -0.107 0.000 0.832 160 P CB -0.172 31.402 31.700 -0.211 0.000 0.787 161 Y N 1.254 121.441 120.300 -0.189 0.000 2.109 161 Y HA -0.206 4.344 4.550 -0.001 0.000 0.285 161 Y C 2.384 178.339 175.900 0.092 0.000 1.131 161 Y CA 2.199 60.328 58.100 0.048 0.000 1.121 161 Y CB -1.148 37.363 38.460 0.085 0.000 0.987 161 Y HN -0.016 nan 8.280 nan 0.000 0.495 162 S N -0.464 115.063 115.700 -0.289 0.000 2.402 162 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 162 S C 2.101 176.540 174.600 -0.269 0.000 1.021 162 S CA 1.183 59.134 58.200 -0.416 0.000 0.974 162 S CB -1.199 61.886 63.200 -0.192 0.000 0.800 162 S HN 0.613 nan 8.310 nan 0.000 0.484 163 S N 2.269 117.884 115.700 -0.142 0.000 2.406 163 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 163 S C 2.097 176.663 174.600 -0.058 0.000 1.020 163 S CA 1.221 59.367 58.200 -0.090 0.000 0.965 163 S CB -1.523 61.641 63.200 -0.060 0.000 0.798 163 S HN 0.797 nan 8.310 nan 0.000 0.488 164 T N -0.089 114.450 114.554 -0.026 0.000 2.904 164 T HA 0.120 4.470 4.350 -0.000 0.000 0.267 164 T C 1.792 176.535 174.700 0.072 0.000 1.059 164 T CA 0.581 62.718 62.100 0.063 0.000 1.137 164 T CB -0.259 68.717 68.868 0.180 0.000 0.879 164 T HN 0.145 nan 8.240 nan 0.000 0.467 165 K N 1.765 122.122 120.400 -0.073 0.000 2.025 165 K HA 0.237 4.557 4.320 -0.000 0.000 0.207 165 K C 2.767 179.356 176.600 -0.019 0.000 1.049 165 K CA 1.375 57.608 56.287 -0.090 0.000 0.933 165 K CB -1.037 31.256 32.500 -0.345 0.000 0.714 165 K HN 0.488 nan 8.250 nan 0.000 0.438 166 A N 1.506 124.272 122.820 -0.090 0.000 1.933 166 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 166 A C 2.403 180.092 177.584 0.175 0.000 1.175 166 A CA 2.117 54.163 52.037 0.015 0.000 0.628 166 A CB -0.596 18.373 19.000 -0.053 0.000 0.814 166 A HN 0.304 nan 8.150 nan 0.000 0.444 167 A N 0.382 123.278 122.820 0.127 0.000 1.902 167 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 167 A C 2.524 180.299 177.584 0.319 0.000 1.181 167 A CA 2.411 54.559 52.037 0.186 0.000 0.623 167 A CB -0.981 18.056 19.000 0.063 0.000 0.818 167 A HN 1.019 nan 8.150 nan 0.000 0.443 168 S N 0.201 116.069 115.700 0.280 0.000 2.383 168 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 168 S C 1.423 175.979 174.600 -0.073 0.000 1.026 168 S CA 1.489 59.754 58.200 0.108 0.000 0.981 168 S CB -0.581 62.730 63.200 0.185 0.000 0.818 168 S HN 0.475 nan 8.310 nan 0.000 0.472 169 D N 2.032 122.480 120.400 0.080 0.000 2.123 169 D HA -0.016 4.624 4.640 -0.000 0.000 0.196 169 D C 1.954 178.251 176.300 -0.006 0.000 0.992 169 D CA 1.153 55.190 54.000 0.061 0.000 0.833 169 D CB -0.459 40.510 40.800 0.281 0.000 0.954 169 D HN 0.376 nan 8.370 nan 0.000 0.455 170 L N 0.662 121.904 121.223 0.032 0.000 2.046 170 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 170 L C 2.490 179.373 176.870 0.021 0.000 1.077 170 L CA 0.924 55.757 54.840 -0.013 0.000 0.747 170 L CB -0.681 41.381 42.059 0.005 0.000 0.896 170 L HN 0.166 nan 8.230 nan 0.000 0.432 171 I N -3.677 116.901 120.570 0.014 0.000 2.546 171 I HA -0.124 4.046 4.170 -0.000 0.000 0.255 171 I C 2.354 178.424 176.117 -0.078 0.000 1.163 171 I CA 0.670 61.968 61.300 -0.005 0.000 1.457 171 I CB -0.497 37.344 38.000 -0.265 0.000 1.092 171 I HN -0.098 nan 8.210 nan 0.000 0.434 172 V N 1.908 121.700 119.914 -0.203 0.000 2.295 172 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 172 V C 2.695 178.792 176.094 0.004 0.000 1.049 172 V CA 2.087 64.271 62.300 -0.195 0.000 1.024 172 V CB -0.780 30.880 31.823 -0.271 0.000 0.648 172 V HN 0.432 nan 8.190 nan 0.000 0.447 173 K N 0.178 120.582 120.400 0.007 0.000 2.097 173 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 173 K C 2.262 178.900 176.600 0.063 0.000 1.049 173 K CA 1.446 57.749 56.287 0.028 0.000 0.933 173 K CB -0.388 32.102 32.500 -0.017 0.000 0.717 173 K HN 0.478 nan 8.250 nan 0.000 0.442 174 A N 0.780 123.670 122.820 0.117 0.000 1.969 174 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 174 A C 1.808 179.462 177.584 0.117 0.000 1.169 174 A CA 0.762 52.863 52.037 0.105 0.000 0.635 174 A CB -0.718 18.385 19.000 0.171 0.000 0.810 174 A HN 0.458 nan 8.150 nan 0.000 0.445 175 W N -0.104 121.162 121.300 -0.057 0.000 2.425 175 W HA -0.094 4.566 4.660 -0.001 0.000 0.277 175 W C 1.969 178.495 176.519 0.013 0.000 1.231 175 W CA 1.156 58.526 57.345 0.042 0.000 1.248 175 W CB 0.064 29.554 29.460 0.049 0.000 1.117 175 W HN 0.214 nan 8.180 nan 0.000 0.568 176 V N 0.375 120.394 119.914 0.174 0.000 2.283 176 V HA -0.281 3.838 4.120 -0.000 0.000 0.243 176 V C 2.308 178.408 176.094 0.010 0.000 1.039 176 V CA 2.098 64.453 62.300 0.092 0.000 1.016 176 V CB -0.842 31.025 31.823 0.074 0.000 0.650 176 V HN 0.077 nan 8.190 nan 0.000 0.449 177 R N -0.061 120.417 120.500 -0.037 0.000 2.092 177 R HA -0.119 4.220 4.340 -0.000 0.000 0.231 177 R C 2.328 178.516 176.300 -0.187 0.000 1.119 177 R CA 1.901 57.946 56.100 -0.092 0.000 0.970 177 R CB -0.203 30.042 30.300 -0.091 0.000 0.864 177 R HN 0.477 nan 8.270 nan 0.000 0.440 178 S N -0.775 114.716 115.700 -0.348 0.000 2.406 178 S HA 0.082 4.551 4.470 -0.000 0.000 0.224 178 S C 1.046 175.237 174.600 -0.682 0.000 1.030 178 S CA 0.726 58.532 58.200 -0.657 0.000 0.958 178 S CB 0.133 62.643 63.200 -1.150 0.000 0.811 178 S HN 0.350 nan 8.310 nan 0.000 0.489 179 F N 0.133 119.976 119.950 -0.178 0.000 2.728 179 F HA 0.360 4.886 4.527 -0.000 0.000 0.314 179 F C 1.614 177.372 175.800 -0.069 0.000 1.094 179 F CA -0.007 57.901 58.000 -0.153 0.000 1.217 179 F CB 0.587 39.447 39.000 -0.233 0.000 1.056 179 F HN 0.279 nan 8.300 nan 0.000 0.577 180 G N 1.560 110.418 108.800 0.097 0.000 2.147 180 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.244 180 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.244 180 G C 0.094 175.056 174.900 0.103 0.000 1.005 180 G CA -0.011 45.137 45.100 0.080 0.000 0.713 180 G HN 0.121 nan 8.290 nan 0.000 0.515 181 V N 0.278 120.277 119.914 0.143 0.000 2.673 181 V HA 0.101 4.221 4.120 -0.000 0.000 0.303 181 V C 1.317 177.479 176.094 0.113 0.000 1.046 181 V CA 0.701 63.079 62.300 0.130 0.000 1.126 181 V CB 1.077 32.996 31.823 0.159 0.000 0.934 181 V HN 0.370 nan 8.190 nan 0.000 0.487 182 K N 4.189 124.656 120.400 0.112 0.000 2.480 182 K HA 0.484 4.804 4.320 -0.000 0.000 0.241 182 K C 0.053 176.743 176.600 0.150 0.000 1.261 182 K CA 0.027 56.386 56.287 0.120 0.000 1.193 182 K CB 0.260 32.830 32.500 0.116 0.000 1.598 182 K HN 0.770 nan 8.250 nan 0.000 0.278 183 A N 1.130 124.046 122.820 0.160 0.000 2.330 183 A HA 0.677 4.997 4.320 -0.000 0.000 0.329 183 A C -0.024 177.665 177.584 0.174 0.000 1.135 183 A CA -0.609 51.555 52.037 0.212 0.000 0.817 183 A CB 1.096 20.251 19.000 0.258 0.000 1.269 183 A HN 0.392 nan 8.150 nan 0.000 0.469 184 T N -1.191 113.471 114.554 0.180 0.000 2.901 184 T HA 0.783 5.133 4.350 -0.000 0.000 0.293 184 T C -0.585 174.159 174.700 0.074 0.000 1.084 184 T CA -0.475 61.748 62.100 0.205 0.000 1.008 184 T CB 1.110 70.169 68.868 0.318 0.000 1.170 184 T HN 0.504 nan 8.240 nan 0.000 0.509 185 I N 1.595 122.234 120.570 0.115 0.000 2.647 185 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 185 I C -0.382 175.808 176.117 0.121 0.000 1.078 185 I CA -0.978 60.322 61.300 -0.000 0.000 1.048 185 I CB 2.571 40.626 38.000 0.091 0.000 1.239 185 I HN 0.951 nan 8.210 nan 0.000 0.421 186 S N 3.149 118.859 115.700 0.016 0.000 2.521 186 S HA 0.621 5.091 4.470 -0.000 0.000 0.295 186 S C -1.079 173.522 174.600 0.001 0.000 1.098 186 S CA -0.907 57.358 58.200 0.109 0.000 0.999 186 S CB 1.633 64.955 63.200 0.204 0.000 1.034 186 S HN 0.604 nan 8.310 nan 0.000 0.483 187 N N 0.955 119.664 118.700 0.016 0.000 2.442 187 N HA 0.586 5.326 4.740 -0.000 0.000 0.274 187 N C -1.336 174.146 175.510 -0.046 0.000 1.002 187 N CA -0.431 52.595 53.050 -0.040 0.000 0.910 187 N CB 1.683 40.166 38.487 -0.006 0.000 1.244 187 N HN 0.781 nan 8.380 nan 0.000 0.492 188 C N 1.880 121.107 119.300 -0.121 0.000 2.562 188 C HA 0.737 5.197 4.460 -0.000 0.000 0.332 188 C C 0.738 175.645 174.990 -0.138 0.000 1.201 188 C CA -0.358 58.540 59.018 -0.201 0.000 1.803 188 C CB 0.497 27.902 27.740 -0.559 0.000 2.328 188 C HN 0.884 nan 8.230 nan 0.000 0.500 189 S N 3.316 118.956 115.700 -0.100 0.000 2.652 189 S HA 0.326 4.796 4.470 -0.000 0.000 0.267 189 S C -0.289 174.276 174.600 -0.058 0.000 1.201 189 S CA -0.398 57.765 58.200 -0.062 0.000 0.996 189 S CB -0.011 63.181 63.200 -0.014 0.000 1.054 189 S HN 0.813 nan 8.310 nan 0.000 0.561 190 N N 1.815 120.451 118.700 -0.106 0.000 2.411 190 N HA 0.115 4.855 4.740 -0.000 0.000 0.265 190 N C -0.288 175.353 175.510 0.219 0.000 1.266 190 N CA 0.441 53.443 53.050 -0.080 0.000 0.889 190 N CB -0.308 37.803 38.487 -0.626 0.000 1.069 190 N HN 0.498 nan 8.380 nan 0.000 0.476 191 N N 1.287 120.206 118.700 0.364 0.000 2.495 191 N HA 0.365 5.105 4.740 -0.000 0.000 0.280 191 N C -1.009 174.962 175.510 0.768 0.000 1.168 191 N CA -0.429 52.912 53.050 0.485 0.000 0.978 191 N CB 1.046 39.747 38.487 0.357 0.000 1.191 191 N HN 0.534 nan 8.380 nan 0.000 0.497 192 Y N -2.006 118.594 120.300 0.499 0.000 2.597 192 Y HA 0.733 5.282 4.550 -0.000 0.000 0.340 192 Y C -0.218 175.739 175.900 0.094 0.000 1.097 192 Y CA -0.689 57.608 58.100 0.327 0.000 1.037 192 Y CB 1.282 39.886 38.460 0.241 0.000 1.305 192 Y HN 0.735 nan 8.280 nan 0.000 0.463 193 G N 0.809 109.599 108.800 -0.017 0.000 2.340 193 G HA2 0.261 4.220 3.960 -0.000 0.000 0.282 193 G HA3 0.261 4.220 3.960 -0.000 0.000 0.282 193 G C -3.477 171.310 174.900 -0.188 0.000 1.312 193 G CA -1.142 43.785 45.100 -0.289 0.000 0.942 193 G HN 0.563 nan 8.290 nan 0.000 0.495 194 P HA 0.444 nan 4.420 nan 0.000 0.268 194 P C -0.536 176.285 177.300 -0.797 0.000 1.205 194 P CA 0.850 63.218 63.100 -1.221 0.000 0.771 194 P CB -0.070 30.819 31.700 -1.351 0.000 0.858 195 Y N -1.724 117.608 120.300 -1.613 0.000 4.786 195 Y HA -0.238 4.312 4.550 -0.000 0.000 0.243 195 Y C 0.721 176.552 175.900 -0.115 0.000 1.027 195 Y CA 0.449 58.046 58.100 -0.838 0.000 2.052 195 Y CB -2.263 35.987 38.460 -0.350 0.000 1.578 195 Y HN 0.420 nan 8.280 nan 0.000 0.655 196 Q N 1.336 120.943 119.800 -0.321 0.000 2.288 196 Q HA 0.130 4.470 4.340 -0.000 0.000 0.254 196 Q C 0.550 176.665 176.000 0.190 0.000 0.932 196 Q CA -0.560 54.895 55.803 -0.579 0.000 0.902 196 Q CB 0.557 28.584 28.738 -1.186 0.000 1.203 196 Q HN 0.345 nan 8.270 nan 0.000 0.415 197 H N 4.506 123.668 119.070 0.154 0.000 2.972 197 H HA -0.071 4.484 4.556 -0.001 0.000 0.343 197 H C 1.022 176.417 175.328 0.113 0.000 1.054 197 H CA 0.863 57.028 56.048 0.194 0.000 1.412 197 H CB 0.694 30.536 29.762 0.134 0.000 1.385 197 H HN 0.805 nan 8.280 nan 0.000 0.600 198 I N 1.598 122.123 120.570 -0.075 0.000 3.241 198 I HA -0.112 4.057 4.170 -0.000 0.000 0.280 198 I C 1.514 177.720 176.117 0.150 0.000 1.320 198 I CA 1.014 62.299 61.300 -0.025 0.000 1.413 198 I CB -0.331 37.588 38.000 -0.136 0.000 1.060 198 I HN 0.604 nan 8.210 nan 0.000 0.500 199 E N 1.417 121.874 120.200 0.429 0.000 2.371 199 E HA 0.031 4.380 4.350 -0.000 0.000 0.194 199 E C 0.350 177.036 176.600 0.143 0.000 1.012 199 E CA -0.054 56.510 56.400 0.274 0.000 0.860 199 E CB 0.117 29.831 29.700 0.023 0.000 0.811 199 E HN 0.337 nan 8.360 nan 0.000 0.502 200 K N 0.820 121.273 120.400 0.089 0.000 2.202 200 K HA 0.049 4.369 4.320 -0.000 0.000 0.264 200 K C 0.549 177.233 176.600 0.140 0.000 1.010 200 K CA -0.426 55.932 56.287 0.119 0.000 0.940 200 K CB 0.486 33.055 32.500 0.115 0.000 0.983 200 K HN -0.022 nan 8.250 nan 0.000 0.475 201 F N 2.588 122.574 119.950 0.060 0.000 2.041 201 F HA -0.342 4.185 4.527 -0.000 0.000 0.296 201 F C 1.954 177.693 175.800 -0.101 0.000 1.147 201 F CA 1.841 59.832 58.000 -0.015 0.000 1.214 201 F CB -0.506 38.550 39.000 0.094 0.000 0.947 201 F HN 0.525 nan 8.300 nan 0.000 0.511 202 I N 1.101 121.452 120.570 -0.365 0.000 2.118 202 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 202 I C -0.474 175.310 176.117 -0.555 0.000 1.070 202 I CA 1.979 62.911 61.300 -0.614 0.000 1.327 202 I CB -2.047 35.688 38.000 -0.442 0.000 1.034 202 I HN 0.239 nan 8.210 nan 0.000 0.405 203 P HA -0.194 nan 4.420 nan 0.000 0.218 203 P C 1.543 178.509 177.300 -0.557 0.000 1.149 203 P CA 1.516 64.199 63.100 -0.694 0.000 0.817 203 P CB -0.257 31.106 31.700 -0.562 0.000 0.785 204 R N 0.022 120.307 120.500 -0.357 0.000 2.081 204 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 204 R C 2.412 178.519 176.300 -0.321 0.000 1.131 204 R CA 1.487 57.429 56.100 -0.263 0.000 0.960 204 R CB -0.282 29.948 30.300 -0.116 0.000 0.856 204 R HN 0.073 nan 8.270 nan 0.000 0.436 205 Q N 0.555 120.109 119.800 -0.411 0.000 2.046 205 Q HA -0.114 4.225 4.340 -0.000 0.000 0.200 205 Q C 2.255 178.052 176.000 -0.339 0.000 0.975 205 Q CA 1.378 56.955 55.803 -0.377 0.000 0.836 205 Q CB -0.328 28.106 28.738 -0.507 0.000 0.896 205 Q HN 0.450 nan 8.270 nan 0.000 0.428 206 I N 1.247 121.566 120.570 -0.418 0.000 2.127 206 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 206 I C 2.431 178.342 176.117 -0.344 0.000 1.075 206 I CA 1.924 63.004 61.300 -0.366 0.000 1.334 206 I CB -0.808 36.916 38.000 -0.460 0.000 1.040 206 I HN 0.300 nan 8.210 nan 0.000 0.405 207 T N -1.796 112.434 114.554 -0.540 0.000 2.915 207 T HA -0.105 4.244 4.350 -0.000 0.000 0.269 207 T C 1.626 176.119 174.700 -0.345 0.000 1.071 207 T CA 1.358 63.027 62.100 -0.719 0.000 1.132 207 T CB -0.471 67.533 68.868 -1.440 0.000 0.878 207 T HN 0.189 nan 8.240 nan 0.000 0.479 208 N N 1.318 119.873 118.700 -0.242 0.000 2.142 208 N HA 0.140 4.880 4.740 -0.000 0.000 0.186 208 N C 1.743 177.227 175.510 -0.044 0.000 1.023 208 N CA 0.977 53.968 53.050 -0.099 0.000 0.852 208 N CB -0.418 38.011 38.487 -0.096 0.000 0.998 208 N HN 0.467 nan 8.380 nan 0.000 0.424 209 I N 0.205 120.731 120.570 -0.072 0.000 2.252 209 I HA -0.211 3.958 4.170 -0.000 0.000 0.245 209 I C 1.651 177.780 176.117 0.019 0.000 1.102 209 I CA 0.811 62.092 61.300 -0.031 0.000 1.385 209 I CB -0.178 37.788 38.000 -0.057 0.000 1.064 209 I HN 0.121 nan 8.210 nan 0.000 0.414 210 L N 0.415 121.666 121.223 0.046 0.000 2.291 210 L HA -0.083 4.256 4.340 -0.000 0.000 0.214 210 L C 2.329 179.317 176.870 0.197 0.000 1.120 210 L CA 0.782 55.710 54.840 0.147 0.000 0.799 210 L CB -0.443 41.782 42.059 0.276 0.000 0.925 210 L HN 0.214 nan 8.230 nan 0.000 0.446 211 A N -0.718 122.218 122.820 0.193 0.000 2.308 211 A HA 0.407 4.727 4.320 -0.000 0.000 0.217 211 A C 1.583 179.228 177.584 0.102 0.000 1.216 211 A CA 0.537 52.688 52.037 0.190 0.000 0.864 211 A CB -0.065 19.088 19.000 0.256 0.000 0.902 211 A HN 0.435 nan 8.150 nan 0.000 0.499 212 G N -0.527 108.314 108.800 0.070 0.000 2.137 212 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.237 212 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.237 212 G C -0.045 174.877 174.900 0.037 0.000 1.002 212 G CA 0.406 45.533 45.100 0.045 0.000 0.702 212 G HN 0.486 nan 8.290 nan 0.000 0.515 213 I N -0.049 120.542 120.570 0.035 0.000 2.493 213 I HA 0.381 4.551 4.170 -0.000 0.000 0.298 213 I C 0.553 176.677 176.117 0.012 0.000 0.998 213 I CA -1.025 60.292 61.300 0.028 0.000 1.137 213 I CB 1.688 39.709 38.000 0.036 0.000 1.310 213 I HN -0.097 nan 8.210 nan 0.000 0.445 214 K N 5.562 125.972 120.400 0.016 0.000 2.270 214 K HA 0.311 4.631 4.320 -0.000 0.000 0.276 214 K C -2.403 174.206 176.600 0.015 0.000 1.023 214 K CA -1.405 54.893 56.287 0.018 0.000 0.955 214 K CB 0.370 32.883 32.500 0.023 0.000 0.975 214 K HN 0.198 nan 8.250 nan 0.000 0.471 215 P HA -0.010 nan 4.420 nan 0.000 0.269 215 P C -0.982 176.332 177.300 0.023 0.000 1.217 215 P CA 0.121 63.206 63.100 -0.027 0.000 0.783 215 P CB 0.551 32.215 31.700 -0.060 0.000 0.898 216 K N 1.950 122.342 120.400 -0.012 0.000 2.376 216 K HA 0.501 4.821 4.320 -0.000 0.000 0.257 216 K C -1.065 175.558 176.600 0.039 0.000 0.939 216 K CA -0.770 55.540 56.287 0.038 0.000 0.809 216 K CB 1.693 34.205 32.500 0.020 0.000 1.121 216 K HN 0.290 nan 8.250 nan 0.000 0.425 217 L N 3.599 124.871 121.223 0.080 0.000 2.325 217 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 217 L C -1.186 175.840 176.870 0.260 0.000 1.004 217 L CA -0.581 54.298 54.840 0.065 0.000 0.823 217 L CB 0.656 42.653 42.059 -0.105 0.000 1.236 217 L HN 0.333 nan 8.230 nan 0.000 0.415 218 Y N 5.235 125.573 120.300 0.063 0.000 2.569 218 Y HA 0.452 5.002 4.550 -0.000 0.000 0.332 218 Y C 1.383 177.361 175.900 0.130 0.000 1.120 218 Y CA 0.153 58.296 58.100 0.072 0.000 1.416 218 Y CB -0.003 38.472 38.460 0.025 0.000 1.210 218 Y HN 0.901 nan 8.280 nan 0.000 0.528 219 G N 3.869 112.842 108.800 0.288 0.000 2.594 219 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.297 219 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.297 219 G C 0.915 175.972 174.900 0.261 0.000 1.273 219 G CA 0.415 45.638 45.100 0.205 0.000 0.974 219 G HN 0.543 nan 8.290 nan 0.000 0.552 220 E N 1.987 122.271 120.200 0.141 0.000 2.481 220 E HA 0.231 4.581 4.350 -0.000 0.000 0.195 220 E C 1.898 178.592 176.600 0.156 0.000 1.047 220 E CA 1.333 57.819 56.400 0.143 0.000 0.867 220 E CB -0.312 29.412 29.700 0.039 0.000 0.858 220 E HN 2.028 nan 8.360 nan 0.000 0.513 221 G N 2.828 111.695 108.800 0.112 0.000 2.225 221 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 221 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 221 G C 0.828 175.719 174.900 -0.014 0.000 1.060 221 G CA 0.915 46.035 45.100 0.033 0.000 0.833 221 G HN 0.435 nan 8.290 nan 0.000 0.498 222 K N -0.730 119.653 120.400 -0.028 0.000 2.400 222 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 222 K C 0.690 177.226 176.600 -0.107 0.000 1.033 222 K CA 0.308 56.563 56.287 -0.054 0.000 1.021 222 K CB 0.120 32.591 32.500 -0.049 0.000 0.808 222 K HN 0.375 nan 8.250 nan 0.000 0.505 223 N N 1.403 120.007 118.700 -0.160 0.000 2.407 223 N HA 0.025 4.765 4.740 -0.000 0.000 0.250 223 N C -1.049 174.343 175.510 -0.197 0.000 1.236 223 N CA -0.019 52.880 53.050 -0.250 0.000 0.879 223 N CB 0.988 39.247 38.487 -0.380 0.000 1.088 223 N HN -0.077 nan 8.380 nan 0.000 0.450 224 V N 2.201 121.982 119.914 -0.222 0.000 2.555 224 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 224 V C 0.029 175.995 176.094 -0.214 0.000 1.038 224 V CA -0.743 61.456 62.300 -0.168 0.000 0.887 224 V CB 1.476 33.216 31.823 -0.137 0.000 0.991 224 V HN 0.600 nan 8.190 nan 0.000 0.434 225 R N 1.699 122.083 120.500 -0.193 0.000 2.744 225 R HA 0.423 4.763 4.340 -0.000 0.000 0.279 225 R C -1.275 174.760 176.300 -0.441 0.000 0.977 225 R CA -0.819 55.074 56.100 -0.345 0.000 0.906 225 R CB 2.088 32.020 30.300 -0.613 0.000 1.197 225 R HN 0.675 nan 8.270 nan 0.000 0.463 226 D N 2.061 122.249 120.400 -0.353 0.000 2.456 226 D HA 0.166 4.806 4.640 -0.000 0.000 0.219 226 D C -0.608 175.564 176.300 -0.215 0.000 1.126 226 D CA -0.376 53.505 54.000 -0.198 0.000 0.890 226 D CB 0.312 41.078 40.800 -0.056 0.000 1.025 226 D HN 0.208 nan 8.370 nan 0.000 0.511 227 W N 3.941 125.285 121.300 0.072 0.000 2.238 227 W HA 0.375 5.035 4.660 -0.001 0.000 0.321 227 W C 0.659 177.389 176.519 0.352 0.000 1.293 227 W CA -0.599 56.869 57.345 0.205 0.000 1.204 227 W CB 0.693 30.195 29.460 0.070 0.000 1.167 227 W HN 0.206 nan 8.180 nan 0.000 0.553 228 I N 2.859 123.832 120.570 0.673 0.000 2.619 228 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 228 I C -0.440 175.906 176.117 0.382 0.000 1.100 228 I CA -1.108 60.502 61.300 0.516 0.000 1.043 228 I CB 1.458 39.642 38.000 0.306 0.000 1.239 228 I HN 0.383 nan 8.210 nan 0.000 0.420 229 H N 4.974 124.083 119.070 0.064 0.000 2.683 229 H HA 0.050 4.606 4.556 -0.000 0.000 0.339 229 H C 0.830 175.987 175.328 -0.285 0.000 1.081 229 H CA 1.058 56.799 56.048 -0.511 0.000 1.432 229 H CB 1.871 31.216 29.762 -0.694 0.000 1.462 229 H HN 0.843 nan 8.280 nan 0.000 0.557 230 T N 3.084 117.408 114.554 -0.384 0.000 2.778 230 T HA -0.190 4.159 4.350 -0.000 0.000 0.269 230 T C 1.515 176.203 174.700 -0.019 0.000 1.050 230 T CA 2.058 64.051 62.100 -0.179 0.000 1.137 230 T CB -0.085 68.534 68.868 -0.414 0.000 0.860 230 T HN 0.710 nan 8.240 nan 0.000 0.468 231 N N 0.148 118.893 118.700 0.074 0.000 2.223 231 N HA -0.097 4.642 4.740 -0.000 0.000 0.185 231 N C 1.365 176.911 175.510 0.061 0.000 1.016 231 N CA 1.227 54.253 53.050 -0.040 0.000 0.863 231 N CB -0.049 38.235 38.487 -0.337 0.000 0.983 231 N HN 0.426 nan 8.380 nan 0.000 0.429 232 D N -0.374 120.110 120.400 0.140 0.000 2.234 232 D HA -0.098 4.541 4.640 -0.000 0.000 0.205 232 D C 1.501 178.064 176.300 0.439 0.000 0.962 232 D CA 0.717 54.938 54.000 0.368 0.000 0.855 232 D CB -0.131 40.932 40.800 0.439 0.000 0.951 232 D HN 0.468 nan 8.370 nan 0.000 0.500 233 H N 0.065 119.223 119.070 0.146 0.000 2.363 233 H HA -0.029 4.526 4.556 -0.000 0.000 0.301 233 H C 1.929 177.275 175.328 0.031 0.000 1.074 233 H CA 0.963 57.045 56.048 0.056 0.000 1.354 233 H CB 0.536 30.303 29.762 0.007 0.000 1.397 233 H HN -0.071 nan 8.280 nan 0.000 0.516 234 S N -0.329 115.419 115.700 0.081 0.000 2.359 234 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 234 S C 2.321 176.857 174.600 -0.106 0.000 1.035 234 S CA 1.843 60.049 58.200 0.009 0.000 1.018 234 S CB -0.431 62.702 63.200 -0.112 0.000 0.876 234 S HN 0.740 nan 8.310 nan 0.000 0.448 235 T N -0.185 114.309 114.554 -0.099 0.000 2.915 235 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 235 T C 1.914 176.757 174.700 0.239 0.000 1.071 235 T CA 1.276 63.412 62.100 0.061 0.000 1.132 235 T CB -0.770 68.261 68.868 0.273 0.000 0.878 235 T HN 0.365 nan 8.240 nan 0.000 0.479 236 G N 1.138 109.990 108.800 0.087 0.000 2.404 236 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 236 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 236 G C 1.624 176.360 174.900 -0.274 0.000 1.174 236 G CA 0.795 45.615 45.100 -0.466 0.000 0.780 236 G HN 0.464 nan 8.290 nan 0.000 0.537 237 V N 0.017 119.842 119.914 -0.149 0.000 2.407 237 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 237 V C 2.278 178.260 176.094 -0.187 0.000 1.055 237 V CA 1.561 63.683 62.300 -0.297 0.000 1.049 237 V CB -0.505 31.086 31.823 -0.387 0.000 0.662 237 V HN 0.635 nan 8.190 nan 0.000 0.455 238 W N 0.821 122.112 121.300 -0.015 0.000 2.358 238 W HA -0.200 4.459 4.660 -0.001 0.000 0.303 238 W C 2.420 178.945 176.519 0.011 0.000 1.208 238 W CA 1.908 59.319 57.345 0.111 0.000 1.274 238 W CB -0.179 29.452 29.460 0.285 0.000 1.138 238 W HN 0.313 nan 8.180 nan 0.000 0.515 239 A N 0.745 123.606 122.820 0.068 0.000 1.902 239 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 239 A C 2.010 179.450 177.584 -0.239 0.000 1.181 239 A CA 1.901 53.923 52.037 -0.024 0.000 0.623 239 A CB -1.026 18.009 19.000 0.058 0.000 0.818 239 A HN 0.318 nan 8.150 nan 0.000 0.443 240 I N -0.853 119.495 120.570 -0.371 0.000 2.252 240 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 240 I C 2.420 178.306 176.117 -0.386 0.000 1.102 240 I CA 1.094 62.104 61.300 -0.483 0.000 1.385 240 I CB -0.317 37.358 38.000 -0.541 0.000 1.064 240 I HN 0.397 nan 8.210 nan 0.000 0.414 241 L N 0.924 121.862 121.223 -0.474 0.000 2.012 241 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 241 L C 2.588 179.324 176.870 -0.222 0.000 1.073 241 L CA 2.639 57.239 54.840 -0.400 0.000 0.748 241 L CB -0.909 40.836 42.059 -0.523 0.000 0.891 241 L HN 0.435 nan 8.230 nan 0.000 0.431 242 T N -4.694 109.655 114.554 -0.343 0.000 3.054 242 T HA 0.031 4.380 4.350 -0.000 0.000 0.259 242 T C 1.525 176.160 174.700 -0.108 0.000 1.092 242 T CA 0.787 62.762 62.100 -0.209 0.000 1.121 242 T CB -0.087 68.557 68.868 -0.373 0.000 0.912 242 T HN 0.407 nan 8.240 nan 0.000 0.489 243 K N 0.540 120.869 120.400 -0.118 0.000 2.477 243 K HA 0.323 4.642 4.320 -0.000 0.000 0.208 243 K C 1.073 177.635 176.600 -0.063 0.000 1.117 243 K CA -0.282 55.968 56.287 -0.062 0.000 1.039 243 K CB 1.091 33.569 32.500 -0.036 0.000 0.937 243 K HN 0.341 nan 8.250 nan 0.000 0.570 244 G N 1.589 110.316 108.800 -0.121 0.000 2.491 244 G HA2 0.083 4.042 3.960 -0.000 0.000 0.242 244 G HA3 0.083 4.042 3.960 -0.000 0.000 0.242 244 G C -0.462 174.501 174.900 0.105 0.000 1.266 244 G CA -0.270 44.776 45.100 -0.089 0.000 0.844 244 G HN 0.144 nan 8.290 nan 0.000 0.571 245 R N 0.900 121.549 120.500 0.248 0.000 2.389 245 R HA 0.168 4.507 4.340 -0.000 0.000 0.295 245 R C 0.437 176.846 176.300 0.182 0.000 1.075 245 R CA -0.679 55.536 56.100 0.192 0.000 1.005 245 R CB 0.693 31.105 30.300 0.187 0.000 0.987 245 R HN 0.420 nan 8.270 nan 0.000 0.452 246 M N 2.075 121.752 119.600 0.128 0.000 2.260 246 M HA 0.036 4.516 4.480 -0.000 0.000 0.348 246 M C 1.212 177.573 176.300 0.102 0.000 1.342 246 M CA 1.336 56.706 55.300 0.117 0.000 1.040 246 M CB 0.406 33.063 32.600 0.095 0.000 1.810 246 M HN 0.910 nan 8.290 nan 0.000 0.453 247 G N 2.213 111.077 108.800 0.106 0.000 2.176 247 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.253 247 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.253 247 G C 0.106 175.040 174.900 0.056 0.000 0.979 247 G CA 0.035 45.181 45.100 0.075 0.000 0.641 247 G HN 0.606 nan 8.290 nan 0.000 0.530 248 E N 0.624 120.869 120.200 0.076 0.000 2.283 248 E HA 0.576 4.925 4.350 -0.000 0.000 0.267 248 E C -0.113 176.471 176.600 -0.027 0.000 1.045 248 E CA -0.044 56.339 56.400 -0.028 0.000 0.884 248 E CB 1.201 30.828 29.700 -0.122 0.000 1.106 248 E HN 0.139 nan 8.360 nan 0.000 0.408 249 T N 1.923 116.377 114.554 -0.167 0.000 2.823 249 T HA 0.497 4.847 4.350 -0.000 0.000 0.279 249 T C -0.897 173.645 174.700 -0.262 0.000 0.998 249 T CA -0.416 61.647 62.100 -0.062 0.000 0.994 249 T CB 0.242 69.124 68.868 0.025 0.000 0.960 249 T HN 0.194 nan 8.240 nan 0.000 0.448 250 Y N 1.731 122.066 120.300 0.058 0.000 2.425 250 Y HA 0.590 5.140 4.550 -0.000 0.000 0.344 250 Y C -0.572 175.333 175.900 0.008 0.000 0.969 250 Y CA -1.269 56.846 58.100 0.025 0.000 1.052 250 Y CB 1.208 39.661 38.460 -0.011 0.000 1.215 250 Y HN 0.364 nan 8.280 nan 0.000 0.451 251 L N 4.440 125.744 121.223 0.135 0.000 2.307 251 L HA 0.508 4.848 4.340 -0.000 0.000 0.282 251 L C -0.506 176.365 176.870 0.002 0.000 1.051 251 L CA -0.299 54.588 54.840 0.079 0.000 0.804 251 L CB 0.923 43.036 42.059 0.089 0.000 1.197 251 L HN 0.478 nan 8.230 nan 0.000 0.431 252 I N 2.355 122.886 120.570 -0.065 0.000 2.362 252 I HA 0.774 4.944 4.170 -0.000 0.000 0.289 252 I C 0.369 176.467 176.117 -0.032 0.000 0.994 252 I CA -0.296 60.895 61.300 -0.182 0.000 1.158 252 I CB 1.654 39.475 38.000 -0.298 0.000 1.315 252 I HN 0.669 nan 8.210 nan 0.000 0.451 253 G N 3.454 112.326 108.800 0.119 0.000 2.673 253 G HA2 0.601 4.561 3.960 -0.000 0.000 0.292 253 G HA3 0.601 4.561 3.960 -0.000 0.000 0.292 253 G C -0.910 174.200 174.900 0.350 0.000 1.450 253 G CA -0.274 44.946 45.100 0.200 0.000 0.837 253 G HN 0.634 nan 8.290 nan 0.000 0.505 254 A N 0.360 123.356 122.820 0.294 0.000 2.606 254 A HA 0.577 4.897 4.320 -0.000 0.000 0.290 254 A C 0.464 178.169 177.584 0.202 0.000 1.174 254 A CA 0.807 53.012 52.037 0.281 0.000 0.958 254 A CB -0.243 18.947 19.000 0.318 0.000 1.194 254 A HN 1.492 nan 8.150 nan 0.000 0.526 255 D N -0.710 119.788 120.400 0.162 0.000 2.812 255 D HA -0.138 4.501 4.640 -0.000 0.000 0.237 255 D C 0.533 176.901 176.300 0.113 0.000 1.162 255 D CA 1.342 55.409 54.000 0.113 0.000 0.740 255 D CB -1.224 39.635 40.800 0.098 0.000 1.000 255 D HN 0.570 nan 8.370 nan 0.000 0.416 256 G N 1.646 110.517 108.800 0.119 0.000 4.951 256 G HA2 0.338 4.297 3.960 -0.000 0.000 0.282 256 G HA3 0.338 4.297 3.960 -0.000 0.000 0.282 256 G C -0.093 174.841 174.900 0.056 0.000 1.301 256 G CA -0.617 44.551 45.100 0.113 0.000 0.975 256 G HN 0.303 nan 8.290 nan 0.000 0.589 257 E N 1.148 121.359 120.200 0.019 0.000 2.376 257 E HA 0.354 4.703 4.350 -0.000 0.000 0.266 257 E C -0.227 176.369 176.600 -0.007 0.000 1.009 257 E CA 0.577 56.968 56.400 -0.015 0.000 0.902 257 E CB 0.868 30.549 29.700 -0.031 0.000 0.972 257 E HN 0.227 nan 8.360 nan 0.000 0.439 258 K N 2.018 122.427 120.400 0.015 0.000 2.562 258 K HA 0.158 4.478 4.320 -0.000 0.000 0.267 258 K C -1.194 175.439 176.600 0.055 0.000 0.938 258 K CA -0.926 55.375 56.287 0.023 0.000 0.840 258 K CB 1.553 34.031 32.500 -0.037 0.000 1.390 258 K HN 0.545 nan 8.250 nan 0.000 0.428 259 N N 0.454 119.166 118.700 0.020 0.000 2.524 259 N HA 0.114 4.854 4.740 -0.000 0.000 0.283 259 N C 0.314 175.845 175.510 0.034 0.000 1.142 259 N CA -0.433 52.617 53.050 0.001 0.000 0.984 259 N CB 0.570 39.044 38.487 -0.022 0.000 1.155 259 N HN 0.370 nan 8.380 nan 0.000 0.467 260 N N 1.100 119.789 118.700 -0.019 0.000 2.094 260 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 260 N C 1.172 176.717 175.510 0.057 0.000 1.023 260 N CA 1.283 54.306 53.050 -0.044 0.000 0.857 260 N CB -0.355 37.954 38.487 -0.298 0.000 1.013 260 N HN 0.668 nan 8.380 nan 0.000 0.426 261 K N 1.661 122.060 120.400 -0.002 0.000 2.032 261 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 261 K C 1.833 178.424 176.600 -0.014 0.000 1.048 261 K CA 1.684 57.955 56.287 -0.027 0.000 0.927 261 K CB -0.380 32.117 32.500 -0.004 0.000 0.712 261 K HN 0.541 nan 8.250 nan 0.000 0.441 262 E N -0.372 119.835 120.200 0.012 0.000 2.208 262 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 262 E C 1.671 178.285 176.600 0.023 0.000 0.988 262 E CA 1.153 57.561 56.400 0.015 0.000 0.828 262 E CB -0.134 29.575 29.700 0.016 0.000 0.763 262 E HN 0.090 nan 8.360 nan 0.000 0.478 263 V N 1.325 121.269 119.914 0.049 0.000 2.379 263 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 263 V C 2.391 178.475 176.094 -0.017 0.000 1.044 263 V CA 1.480 63.810 62.300 0.051 0.000 1.036 263 V CB -0.471 31.421 31.823 0.115 0.000 0.664 263 V HN 0.297 nan 8.190 nan 0.000 0.453 264 L N 0.502 121.721 121.223 -0.008 0.000 2.083 264 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 264 L C 2.328 179.122 176.870 -0.127 0.000 1.083 264 L CA 1.901 56.661 54.840 -0.134 0.000 0.752 264 L CB -0.789 41.168 42.059 -0.170 0.000 0.899 264 L HN 0.395 nan 8.230 nan 0.000 0.433 265 E N -0.706 119.446 120.200 -0.081 0.000 2.077 265 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 265 E C 2.137 178.719 176.600 -0.030 0.000 0.989 265 E CA 1.278 57.654 56.400 -0.039 0.000 0.800 265 E CB -0.332 29.363 29.700 -0.008 0.000 0.746 265 E HN 0.396 nan 8.360 nan 0.000 0.452 266 L N 1.250 122.457 121.223 -0.026 0.000 2.083 266 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 266 L C 2.036 178.867 176.870 -0.065 0.000 1.083 266 L CA 1.436 56.261 54.840 -0.024 0.000 0.752 266 L CB -0.200 41.866 42.059 0.012 0.000 0.899 266 L HN 0.115 nan 8.230 nan 0.000 0.433 267 I N -1.356 119.151 120.570 -0.105 0.000 2.202 267 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 267 I C 2.338 178.395 176.117 -0.099 0.000 1.091 267 I CA 1.260 62.475 61.300 -0.141 0.000 1.368 267 I CB -0.349 37.521 38.000 -0.216 0.000 1.058 267 I HN 0.231 nan 8.210 nan 0.000 0.410 268 L N 0.423 121.600 121.223 -0.078 0.000 2.046 268 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 268 L C 2.628 179.483 176.870 -0.026 0.000 1.077 268 L CA 1.552 56.368 54.840 -0.041 0.000 0.747 268 L CB -0.608 41.446 42.059 -0.007 0.000 0.896 268 L HN 0.332 nan 8.230 nan 0.000 0.432 269 E N 0.732 120.918 120.200 -0.023 0.000 2.051 269 E HA -0.238 4.111 4.350 -0.000 0.000 0.192 269 E C 2.119 178.706 176.600 -0.021 0.000 0.991 269 E CA 1.247 57.639 56.400 -0.014 0.000 0.799 269 E CB 0.116 29.811 29.700 -0.008 0.000 0.748 269 E HN 0.373 nan 8.360 nan 0.000 0.449 270 K N -0.379 119.999 120.400 -0.035 0.000 2.211 270 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 270 K C 1.499 178.081 176.600 -0.031 0.000 1.050 270 K CA 1.074 57.338 56.287 -0.037 0.000 0.945 270 K CB 0.031 32.496 32.500 -0.058 0.000 0.732 270 K HN 0.275 nan 8.250 nan 0.000 0.451 271 M N 0.139 119.719 119.600 -0.035 0.000 2.549 271 M HA 0.162 4.641 4.480 -0.000 0.000 0.273 271 M C 0.126 176.417 176.300 -0.015 0.000 1.213 271 M CA -0.164 55.121 55.300 -0.026 0.000 0.976 271 M CB 1.006 33.583 32.600 -0.038 0.000 1.457 271 M HN 0.205 nan 8.290 nan 0.000 0.485 272 G N 2.025 110.818 108.800 -0.011 0.000 2.370 272 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.293 272 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.293 272 G C -0.420 174.479 174.900 -0.002 0.000 0.992 272 G CA 0.120 45.217 45.100 -0.005 0.000 1.247 272 G HN 0.508 nan 8.290 nan 0.000 0.505 273 Q N -0.721 119.078 119.800 -0.001 0.000 2.397 273 Q HA 0.442 4.782 4.340 -0.000 0.000 0.275 273 Q C -2.409 173.598 176.000 0.013 0.000 1.090 273 Q CA -1.809 53.997 55.803 0.004 0.000 0.809 273 Q CB 2.215 30.954 28.738 0.002 0.000 1.362 273 Q HN 0.197 nan 8.270 nan 0.000 0.431 274 P HA -0.057 nan 4.420 nan 0.000 0.267 274 P C 0.390 177.715 177.300 0.042 0.000 1.201 274 P CA 0.207 63.319 63.100 0.020 0.000 0.775 274 P CB 0.575 32.280 31.700 0.009 0.000 0.854 275 K N 1.151 121.581 120.400 0.049 0.000 2.486 275 K HA -0.071 4.248 4.320 -0.000 0.000 0.194 275 K C 0.272 176.959 176.600 0.146 0.000 1.033 275 K CA 1.093 57.434 56.287 0.089 0.000 1.004 275 K CB -0.228 32.316 32.500 0.073 0.000 0.798 275 K HN 0.352 nan 8.250 nan 0.000 0.495 276 D N 0.444 120.879 120.400 0.058 0.000 2.479 276 D HA 0.093 4.733 4.640 -0.000 0.000 0.218 276 D C 0.083 176.283 176.300 -0.168 0.000 1.177 276 D CA -0.442 53.514 54.000 -0.073 0.000 0.830 276 D CB 0.479 41.223 40.800 -0.093 0.000 1.014 276 D HN 0.210 nan 8.370 nan 0.000 0.503 277 A N 0.860 123.677 122.820 -0.005 0.000 3.077 277 A HA 0.475 4.795 4.320 -0.000 0.000 0.255 277 A C -0.835 176.789 177.584 0.067 0.000 1.728 277 A CA -0.469 51.564 52.037 -0.007 0.000 1.383 277 A CB -1.311 17.701 19.000 0.020 0.000 1.097 277 A HN 0.458 nan 8.150 nan 0.000 0.634 278 Y N -2.240 118.025 120.300 -0.057 0.000 2.713 278 Y HA 0.678 5.228 4.550 -0.000 0.000 0.335 278 Y C -1.629 174.212 175.900 -0.098 0.000 1.222 278 Y CA -2.018 56.032 58.100 -0.083 0.000 1.061 278 Y CB 0.802 39.194 38.460 -0.113 0.000 1.314 278 Y HN 0.136 nan 8.280 nan 0.000 0.453 279 D N 0.676 121.157 120.400 0.135 0.000 2.481 279 D HA 0.243 4.883 4.640 -0.000 0.000 0.244 279 D C -1.000 175.384 176.300 0.140 0.000 1.057 279 D CA -0.463 53.566 54.000 0.050 0.000 0.848 279 D CB 1.600 42.434 40.800 0.057 0.000 1.388 279 D HN 0.625 nan 8.370 nan 0.000 0.475 280 H N 0.215 119.404 119.070 0.199 0.000 2.548 280 H HA 0.396 4.952 4.556 -0.000 0.000 0.331 280 H C 0.195 175.606 175.328 0.138 0.000 1.093 280 H CA -0.337 55.835 56.048 0.207 0.000 1.367 280 H CB 1.742 31.601 29.762 0.162 0.000 1.455 280 H HN 0.173 nan 8.280 nan 0.000 0.519 281 V N 0.127 120.197 119.914 0.261 0.000 3.141 281 V HA 0.387 4.506 4.120 -0.000 0.000 0.312 281 V C 0.349 176.495 176.094 0.085 0.000 1.157 281 V CA -1.149 61.245 62.300 0.156 0.000 1.041 281 V CB 1.486 33.394 31.823 0.141 0.000 1.071 281 V HN 0.708 nan 8.190 nan 0.000 0.441 282 T N 2.578 117.131 114.554 -0.002 0.000 2.849 282 T HA 0.005 4.355 4.350 -0.000 0.000 0.289 282 T C -0.001 174.580 174.700 -0.199 0.000 1.010 282 T CA 0.836 62.893 62.100 -0.072 0.000 1.161 282 T CB -0.485 68.331 68.868 -0.086 0.000 0.989 282 T HN 0.891 nan 8.240 nan 0.000 0.523 283 D N 1.433 121.756 120.400 -0.128 0.000 2.360 283 D HA 0.086 4.726 4.640 -0.000 0.000 0.242 283 D C 0.585 176.712 176.300 -0.287 0.000 1.184 283 D CA -0.448 53.458 54.000 -0.157 0.000 0.930 283 D CB 0.652 41.465 40.800 0.022 0.000 1.161 283 D HN 0.407 nan 8.370 nan 0.000 0.447 284 R N 0.709 121.004 120.500 -0.342 0.000 2.390 284 R HA 0.434 4.774 4.340 -0.000 0.000 0.291 284 R C -0.674 175.559 176.300 -0.111 0.000 1.070 284 R CA -0.670 55.236 56.100 -0.323 0.000 1.014 284 R CB 0.647 30.666 30.300 -0.468 0.000 1.007 284 R HN 0.366 nan 8.270 nan 0.000 0.466 285 A N 2.887 125.650 122.820 -0.096 0.000 2.524 285 A HA 0.341 4.661 4.320 -0.000 0.000 0.250 285 A C 1.237 178.820 177.584 -0.002 0.000 1.078 285 A CA 0.617 52.630 52.037 -0.040 0.000 0.761 285 A CB -0.179 18.791 19.000 -0.049 0.000 1.012 285 A HN 1.149 nan 8.150 nan 0.000 0.500 286 G N 1.409 110.226 108.800 0.027 0.000 2.168 286 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 286 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 286 G C 0.321 175.285 174.900 0.106 0.000 0.977 286 G CA 0.735 45.863 45.100 0.048 0.000 0.659 286 G HN 1.421 nan 8.290 nan 0.000 0.533 287 H N 1.344 120.410 119.070 -0.007 0.000 3.209 287 H HA 0.081 4.637 4.556 -0.000 0.000 0.297 287 H C -0.128 175.186 175.328 -0.024 0.000 0.936 287 H CA 0.111 56.158 56.048 -0.002 0.000 1.392 287 H CB 0.398 30.161 29.762 0.001 0.000 1.349 287 H HN 0.270 nan 8.280 nan 0.000 0.568 288 D N 4.690 125.168 120.400 0.131 0.000 2.350 288 D HA -0.050 4.590 4.640 -0.000 0.000 0.249 288 D C 0.963 177.027 176.300 -0.393 0.000 1.119 288 D CA -0.311 53.627 54.000 -0.103 0.000 0.886 288 D CB 1.718 42.479 40.800 -0.065 0.000 1.195 288 D HN 0.383 nan 8.370 nan 0.000 0.437 289 L N 3.174 124.211 121.223 -0.309 0.000 1.960 289 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 289 L C 0.761 177.406 176.870 -0.374 0.000 1.090 289 L CA 1.604 56.248 54.840 -0.327 0.000 0.759 289 L CB 0.001 41.946 42.059 -0.191 0.000 0.892 289 L HN 0.387 nan 8.230 nan 0.000 0.436 290 R N -1.027 119.292 120.500 -0.302 0.000 2.621 290 R HA 0.345 4.685 4.340 -0.000 0.000 0.292 290 R C -1.921 174.254 176.300 -0.208 0.000 0.969 290 R CA -0.636 55.294 56.100 -0.284 0.000 0.887 290 R CB 1.131 31.318 30.300 -0.190 0.000 1.180 290 R HN 0.088 nan 8.270 nan 0.000 0.450 291 Y N 1.403 121.610 120.300 -0.156 0.000 2.393 291 Y HA 0.754 5.304 4.550 -0.000 0.000 0.341 291 Y C -0.198 175.516 175.900 -0.310 0.000 0.988 291 Y CA -1.079 56.916 58.100 -0.175 0.000 1.078 291 Y CB 2.491 40.961 38.460 0.016 0.000 1.203 291 Y HN 0.766 nan 8.280 nan 0.000 0.453 292 A N 3.861 126.451 122.820 -0.383 0.000 2.513 292 A HA 0.751 5.070 4.320 -0.000 0.000 0.296 292 A C -1.874 175.570 177.584 -0.234 0.000 1.052 292 A CA -0.557 51.316 52.037 -0.273 0.000 0.714 292 A CB 1.043 19.874 19.000 -0.283 0.000 1.279 292 A HN 0.508 nan 8.150 nan 0.000 0.397 293 I N 2.188 122.738 120.570 -0.032 0.000 2.404 293 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 293 I C -0.857 175.290 176.117 0.050 0.000 0.992 293 I CA -0.248 61.088 61.300 0.059 0.000 1.149 293 I CB 1.912 39.977 38.000 0.107 0.000 1.315 293 I HN 0.765 nan 8.210 nan 0.000 0.446 294 D N 5.617 126.048 120.400 0.053 0.000 2.412 294 D HA 0.417 5.056 4.640 -0.000 0.000 0.224 294 D C 0.266 176.618 176.300 0.086 0.000 1.093 294 D CA -0.342 53.692 54.000 0.057 0.000 0.850 294 D CB 1.547 42.367 40.800 0.033 0.000 1.046 294 D HN 0.593 nan 8.370 nan 0.000 0.507 295 A N 3.131 126.027 122.820 0.126 0.000 2.462 295 A HA 0.154 4.474 4.320 -0.000 0.000 0.261 295 A C 1.865 179.559 177.584 0.182 0.000 1.323 295 A CA -0.220 51.916 52.037 0.164 0.000 0.913 295 A CB -0.126 19.023 19.000 0.248 0.000 1.028 295 A HN 0.496 nan 8.150 nan 0.000 0.511 296 S N 0.450 116.231 115.700 0.136 0.000 2.374 296 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 296 S C 2.022 176.707 174.600 0.142 0.000 1.037 296 S CA 1.885 60.162 58.200 0.129 0.000 1.024 296 S CB -0.164 63.089 63.200 0.088 0.000 0.861 296 S HN 0.774 nan 8.310 nan 0.000 0.456 297 K N 0.579 121.057 120.400 0.130 0.000 2.032 297 K HA -0.127 4.192 4.320 -0.000 0.000 0.209 297 K C 2.157 178.906 176.600 0.249 0.000 1.048 297 K CA 1.311 57.685 56.287 0.146 0.000 0.927 297 K CB -0.293 32.252 32.500 0.075 0.000 0.712 297 K HN 0.232 nan 8.250 nan 0.000 0.441 298 L N 1.504 122.893 121.223 0.277 0.000 2.056 298 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 298 L C 2.185 179.229 176.870 0.290 0.000 1.078 298 L CA 1.566 56.564 54.840 0.263 0.000 0.749 298 L CB -0.362 41.754 42.059 0.096 0.000 0.901 298 L HN 0.112 nan 8.230 nan 0.000 0.433 299 R N -0.445 120.252 120.500 0.329 0.000 2.062 299 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 299 R C 1.932 178.355 176.300 0.206 0.000 1.136 299 R CA 1.668 57.954 56.100 0.310 0.000 0.948 299 R CB -0.480 29.973 30.300 0.255 0.000 0.845 299 R HN 0.409 nan 8.270 nan 0.000 0.430 300 D N 0.248 120.751 120.400 0.171 0.000 2.097 300 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 300 D C 1.671 178.050 176.300 0.132 0.000 0.984 300 D CA 1.252 55.330 54.000 0.131 0.000 0.826 300 D CB -0.090 40.775 40.800 0.109 0.000 0.973 300 D HN 0.307 nan 8.370 nan 0.000 0.460 301 E N -0.362 119.933 120.200 0.159 0.000 2.170 301 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 301 E C 1.670 178.354 176.600 0.139 0.000 0.981 301 E CA 0.357 56.852 56.400 0.157 0.000 0.830 301 E CB 0.301 30.128 29.700 0.212 0.000 0.775 301 E HN 0.225 nan 8.360 nan 0.000 0.470 302 L N -1.004 120.305 121.223 0.143 0.000 2.766 302 L HA 0.310 4.650 4.340 -0.000 0.000 0.242 302 L C 1.076 178.038 176.870 0.153 0.000 1.136 302 L CA 0.158 55.062 54.840 0.107 0.000 0.933 302 L CB 0.614 42.684 42.059 0.020 0.000 1.241 302 L HN 0.202 nan 8.230 nan 0.000 0.522 303 G N 0.455 109.358 108.800 0.172 0.000 2.198 303 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 303 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 303 G C -0.186 174.841 174.900 0.211 0.000 1.025 303 G CA 0.200 45.397 45.100 0.162 0.000 0.769 303 G HN 0.463 nan 8.290 nan 0.000 0.507 304 W N 1.468 122.807 121.300 0.065 0.000 2.251 304 W HA 0.622 5.281 4.660 -0.001 0.000 0.329 304 W C 0.597 177.163 176.519 0.078 0.000 1.234 304 W CA 0.277 57.666 57.345 0.074 0.000 1.228 304 W CB 1.218 30.719 29.460 0.067 0.000 1.135 304 W HN 0.670 nan 8.180 nan 0.000 0.576 305 T N 4.633 118.681 114.554 -0.843 0.000 3.032 305 T HA 0.468 4.818 4.350 -0.000 0.000 0.312 305 T C -2.750 171.247 174.700 -1.171 0.000 1.078 305 T CA -1.949 59.629 62.100 -0.871 0.000 1.028 305 T CB 1.780 70.440 68.868 -0.347 0.000 1.091 305 T HN 0.384 nan 8.240 nan 0.000 0.457 306 P HA 0.276 nan 4.420 nan 0.000 0.275 306 P C -0.045 177.149 177.300 -0.177 0.000 1.227 306 P CA -0.293 62.506 63.100 -0.502 0.000 0.781 306 P CB 1.220 32.797 31.700 -0.204 0.000 0.906 307 Q N 1.030 120.836 119.800 0.009 0.000 2.391 307 Q HA 0.140 4.480 4.340 -0.000 0.000 0.211 307 Q C 0.133 176.078 176.000 -0.092 0.000 0.908 307 Q CA 0.891 56.664 55.803 -0.050 0.000 0.920 307 Q CB 0.043 28.731 28.738 -0.084 0.000 1.056 307 Q HN 0.508 nan 8.270 nan 0.000 0.523 308 F N 1.822 121.773 119.950 0.002 0.000 2.395 308 F HA 0.181 4.707 4.527 -0.001 0.000 0.347 308 F C 1.250 177.143 175.800 0.154 0.000 1.157 308 F CA -0.231 57.801 58.000 0.054 0.000 1.272 308 F CB 0.418 39.433 39.000 0.026 0.000 1.607 308 F HN -0.097 nan 8.300 nan 0.000 0.571 309 T N -4.054 110.629 114.554 0.214 0.000 3.065 309 T HA -0.014 4.336 4.350 -0.000 0.000 0.252 309 T C 0.507 175.344 174.700 0.229 0.000 1.099 309 T CA 0.048 62.275 62.100 0.212 0.000 1.063 309 T CB -0.056 68.880 68.868 0.114 0.000 0.948 309 T HN 0.175 nan 8.240 nan 0.000 0.506 310 D N 0.774 121.300 120.400 0.210 0.000 2.468 310 D HA 0.204 4.844 4.640 -0.000 0.000 0.218 310 D C 0.406 176.866 176.300 0.267 0.000 1.155 310 D CA -1.182 52.933 54.000 0.193 0.000 0.924 310 D CB 0.041 40.904 40.800 0.104 0.000 1.029 310 D HN 0.102 nan 8.370 nan 0.000 0.515 311 F N 3.010 123.050 119.950 0.149 0.000 2.126 311 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 311 F C 2.306 178.126 175.800 0.032 0.000 1.096 311 F CA 1.554 59.614 58.000 0.100 0.000 1.255 311 F CB -0.200 38.813 39.000 0.022 0.000 0.997 311 F HN 0.361 nan 8.300 nan 0.000 0.479 312 S N -0.358 115.364 115.700 0.036 0.000 2.370 312 S HA -0.297 4.173 4.470 -0.000 0.000 0.226 312 S C 2.188 176.726 174.600 -0.104 0.000 1.033 312 S CA 1.766 59.921 58.200 -0.075 0.000 1.011 312 S CB -0.619 62.599 63.200 0.029 0.000 0.852 312 S HN 0.675 nan 8.310 nan 0.000 0.457 313 E N -0.313 119.880 120.200 -0.012 0.000 2.072 313 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 313 E C 2.141 178.774 176.600 0.055 0.000 0.985 313 E CA 1.015 57.427 56.400 0.020 0.000 0.801 313 E CB -0.686 29.041 29.700 0.045 0.000 0.750 313 E HN 0.600 nan 8.360 nan 0.000 0.452 314 G N 1.405 110.275 108.800 0.116 0.000 2.418 314 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 314 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 314 G C 1.505 176.496 174.900 0.153 0.000 1.158 314 G CA 0.807 46.092 45.100 0.309 0.000 0.771 314 G HN 0.302 nan 8.290 nan 0.000 0.545 315 L N 0.605 121.653 121.223 -0.292 0.000 2.083 315 L HA 0.059 4.398 4.340 -0.000 0.000 0.209 315 L C 2.583 179.354 176.870 -0.166 0.000 1.083 315 L CA 2.261 56.845 54.840 -0.427 0.000 0.752 315 L CB -0.487 41.063 42.059 -0.848 0.000 0.899 315 L HN 0.282 nan 8.230 nan 0.000 0.433 316 E N 0.178 120.313 120.200 -0.109 0.000 2.038 316 E HA -0.251 4.098 4.350 -0.000 0.000 0.195 316 E C 2.077 178.695 176.600 0.031 0.000 1.000 316 E CA 1.913 58.291 56.400 -0.037 0.000 0.803 316 E CB -0.163 29.525 29.700 -0.020 0.000 0.750 316 E HN 0.620 nan 8.360 nan 0.000 0.448 317 E N -0.925 119.321 120.200 0.077 0.000 2.153 317 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 317 E C 1.986 178.693 176.600 0.177 0.000 0.988 317 E CA 1.501 57.980 56.400 0.132 0.000 0.811 317 E CB -0.059 29.742 29.700 0.170 0.000 0.746 317 E HN 0.262 nan 8.360 nan 0.000 0.466 318 T N 1.119 115.775 114.554 0.169 0.000 2.812 318 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 318 T C 1.947 176.819 174.700 0.288 0.000 1.042 318 T CA 0.705 62.939 62.100 0.222 0.000 1.140 318 T CB -0.099 68.875 68.868 0.177 0.000 0.870 318 T HN 0.112 nan 8.240 nan 0.000 0.445 319 I N 1.056 121.703 120.570 0.127 0.000 2.286 319 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 319 I C 2.773 178.984 176.117 0.158 0.000 1.115 319 I CA 1.137 62.495 61.300 0.096 0.000 1.392 319 I CB -0.319 37.676 38.000 -0.009 0.000 1.065 319 I HN 0.190 nan 8.210 nan 0.000 0.418 320 Q N 0.300 120.182 119.800 0.137 0.000 2.119 320 Q HA -0.245 4.094 4.340 -0.000 0.000 0.201 320 Q C 1.886 177.955 176.000 0.115 0.000 0.972 320 Q CA 1.746 57.612 55.803 0.105 0.000 0.847 320 Q CB -0.437 28.351 28.738 0.083 0.000 0.903 320 Q HN 0.552 nan 8.270 nan 0.000 0.433 321 W N -0.567 120.729 121.300 -0.006 0.000 2.355 321 W HA -0.210 4.449 4.660 -0.001 0.000 0.309 321 W C 1.298 177.720 176.519 -0.161 0.000 1.206 321 W CA 1.645 58.908 57.345 -0.135 0.000 1.284 321 W CB -0.401 28.913 29.460 -0.244 0.000 1.145 321 W HN 0.214 nan 8.180 nan 0.000 0.502 322 Y N -0.141 120.271 120.300 0.186 0.000 2.421 322 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 322 Y C 2.595 178.588 175.900 0.155 0.000 1.136 322 Y CA 1.921 60.120 58.100 0.164 0.000 1.255 322 Y CB -0.841 37.701 38.460 0.136 0.000 0.991 322 Y HN -0.169 nan 8.280 nan 0.000 0.552 323 T N -0.987 113.671 114.554 0.173 0.000 2.942 323 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 323 T C 1.047 175.732 174.700 -0.024 0.000 1.062 323 T CA 1.393 63.557 62.100 0.106 0.000 1.139 323 T CB -0.112 68.798 68.868 0.069 0.000 0.883 323 T HN 0.285 nan 8.240 nan 0.000 0.468 324 D N 1.375 121.687 120.400 -0.148 0.000 2.348 324 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 324 D C 0.602 176.687 176.300 -0.358 0.000 0.998 324 D CA 0.419 54.282 54.000 -0.228 0.000 0.873 324 D CB 0.061 40.719 40.800 -0.236 0.000 0.925 324 D HN 0.305 nan 8.370 nan 0.000 0.524 325 N N 1.047 119.454 118.700 -0.489 0.000 2.599 325 N HA 0.093 4.833 4.740 -0.000 0.000 0.309 325 N C 0.800 176.109 175.510 -0.334 0.000 1.743 325 N CA -0.016 52.693 53.050 -0.570 0.000 0.918 325 N CB 1.120 38.848 38.487 -1.265 0.000 1.339 325 N HN 0.172 nan 8.380 nan 0.000 0.493 326 Q N -0.029 119.585 119.800 -0.310 0.000 2.224 326 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 326 Q C 0.425 175.949 176.000 -0.794 0.000 0.970 326 Q CA 1.015 56.418 55.803 -0.668 0.000 0.865 326 Q CB 0.222 28.677 28.738 -0.471 0.000 0.922 326 Q HN 0.240 nan 8.270 nan 0.000 0.445 327 D N -0.421 119.737 120.400 -0.403 0.000 2.310 327 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 327 D C 1.124 177.319 176.300 -0.175 0.000 0.965 327 D CA 0.538 54.372 54.000 -0.277 0.000 0.879 327 D CB -0.204 40.499 40.800 -0.162 0.000 0.921 327 D HN 0.374 nan 8.370 nan 0.000 0.510 328 W N 0.672 121.780 121.300 -0.321 0.000 2.467 328 W HA -0.091 4.569 4.660 -0.001 0.000 0.275 328 W C 1.453 177.986 176.519 0.022 0.000 1.239 328 W CA 0.998 58.272 57.345 -0.118 0.000 1.266 328 W CB 0.012 29.413 29.460 -0.099 0.000 1.112 328 W HN 0.165 nan 8.180 nan 0.000 0.576 329 W N 0.565 121.892 121.300 0.045 0.000 2.661 329 W HA 0.233 4.892 4.660 -0.001 0.000 0.288 329 W C 1.724 178.213 176.519 -0.050 0.000 1.014 329 W CA 0.468 57.764 57.345 -0.083 0.000 1.396 329 W CB -0.836 28.707 29.460 0.138 0.000 0.963 329 W HN -0.044 nan 8.180 nan 0.000 0.584 330 K N 2.040 122.119 120.400 -0.534 0.000 2.127 330 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 330 K C 2.045 178.599 176.600 -0.077 0.000 1.047 330 K CA 2.397 58.439 56.287 -0.407 0.000 0.927 330 K CB -0.864 31.301 32.500 -0.558 0.000 0.716 330 K HN 0.001 nan 8.250 nan 0.000 0.450 331 A N 1.247 124.015 122.820 -0.086 0.000 2.067 331 A HA -0.107 4.212 4.320 -0.000 0.000 0.219 331 A C 1.692 179.282 177.584 0.010 0.000 1.158 331 A CA 1.311 53.324 52.037 -0.040 0.000 0.661 331 A CB -0.212 18.750 19.000 -0.063 0.000 0.801 331 A HN 0.503 nan 8.150 nan 0.000 0.452 332 E N -0.996 119.228 120.200 0.040 0.000 2.452 332 E HA -0.047 4.302 4.350 -0.000 0.000 0.197 332 E C 1.724 178.389 176.600 0.110 0.000 1.022 332 E CA 0.245 56.680 56.400 0.058 0.000 0.890 332 E CB 0.157 29.860 29.700 0.005 0.000 0.918 332 E HN 0.429 nan 8.360 nan 0.000 0.496 333 K N 2.276 122.787 120.400 0.185 0.000 2.015 333 K HA -0.271 4.049 4.320 -0.000 0.000 0.216 333 K C 1.826 178.508 176.600 0.136 0.000 1.052 333 K CA 2.069 58.479 56.287 0.205 0.000 0.937 333 K CB -0.267 32.425 32.500 0.320 0.000 0.719 333 K HN 0.084 nan 8.250 nan 0.000 0.446 334 E N -0.754 119.511 120.200 0.108 0.000 2.058 334 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 334 E C 1.787 178.430 176.600 0.071 0.000 0.997 334 E CA 1.414 57.863 56.400 0.082 0.000 0.801 334 E CB -0.331 29.405 29.700 0.060 0.000 0.746 334 E HN 0.413 nan 8.360 nan 0.000 0.450 335 A N 0.462 123.319 122.820 0.062 0.000 1.902 335 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 335 A C 2.427 180.032 177.584 0.035 0.000 1.181 335 A CA 1.567 53.630 52.037 0.043 0.000 0.623 335 A CB -0.693 18.330 19.000 0.039 0.000 0.818 335 A HN 0.239 nan 8.150 nan 0.000 0.443 336 V N 0.361 120.312 119.914 0.062 0.000 2.295 336 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 336 V C 2.509 178.658 176.094 0.093 0.000 1.049 336 V CA 2.102 64.430 62.300 0.047 0.000 1.024 336 V CB -0.737 31.165 31.823 0.131 0.000 0.648 336 V HN 0.516 nan 8.190 nan 0.000 0.447 337 E N 0.314 120.613 120.200 0.165 0.000 2.150 337 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 337 E C 2.317 179.018 176.600 0.169 0.000 0.985 337 E CA 1.353 57.887 56.400 0.224 0.000 0.814 337 E CB -0.444 29.351 29.700 0.159 0.000 0.752 337 E HN 0.585 nan 8.360 nan 0.000 0.466 338 A N 1.579 124.458 122.820 0.097 0.000 1.898 338 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 338 A C 2.077 179.691 177.584 0.050 0.000 1.181 338 A CA 1.750 53.827 52.037 0.068 0.000 0.620 338 A CB -0.662 18.363 19.000 0.043 0.000 0.819 338 A HN 0.257 nan 8.150 nan 0.000 0.442 339 N N -1.305 117.395 118.700 0.001 0.000 2.120 339 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 339 N C 1.518 177.019 175.510 -0.015 0.000 1.024 339 N CA 1.838 54.851 53.050 -0.061 0.000 0.852 339 N CB -0.485 37.895 38.487 -0.178 0.000 1.003 339 N HN 0.626 nan 8.380 nan 0.000 0.424 340 Y N -0.065 120.266 120.300 0.052 0.000 2.224 340 Y HA -0.078 4.472 4.550 -0.000 0.000 0.289 340 Y C 2.335 178.261 175.900 0.044 0.000 1.146 340 Y CA 0.705 58.843 58.100 0.063 0.000 1.182 340 Y CB -0.135 38.384 38.460 0.098 0.000 0.983 340 Y HN 0.181 nan 8.280 nan 0.000 0.524 341 A N 0.200 123.140 122.820 0.200 0.000 2.125 341 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 341 A C 1.944 179.576 177.584 0.081 0.000 1.156 341 A CA 1.285 53.395 52.037 0.121 0.000 0.671 341 A CB -0.413 18.642 19.000 0.093 0.000 0.794 341 A HN 0.405 nan 8.150 nan 0.000 0.459 342 K N -0.771 119.672 120.400 0.072 0.000 2.432 342 K HA -0.039 4.281 4.320 -0.000 0.000 0.196 342 K C 1.268 177.889 176.600 0.035 0.000 1.038 342 K CA 1.448 57.759 56.287 0.041 0.000 0.986 342 K CB 0.025 32.538 32.500 0.022 0.000 0.782 342 K HN 0.704 nan 8.250 nan 0.000 0.485 343 T N -3.792 110.794 114.554 0.053 0.000 3.080 343 T HA 0.137 4.486 4.350 -0.000 0.000 0.280 343 T C 0.265 174.975 174.700 0.016 0.000 0.926 343 T CA -0.482 61.634 62.100 0.027 0.000 0.883 343 T CB 0.441 69.320 68.868 0.019 0.000 1.194 343 T HN -0.110 nan 8.240 nan 0.000 0.541 344 Q N 1.583 121.413 119.800 0.049 0.000 2.340 344 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 344 Q C -1.115 174.908 176.000 0.039 0.000 1.031 344 Q CA -0.637 55.181 55.803 0.026 0.000 0.804 344 Q CB 2.177 30.939 28.738 0.040 0.000 1.286 344 Q HN 0.678 nan 8.270 nan 0.000 0.448 345 E N 0.267 120.483 120.200 0.026 0.000 2.340 345 E HA 0.472 4.822 4.350 -0.000 0.000 0.273 345 E C -1.015 175.612 176.600 0.045 0.000 0.891 345 E CA -0.987 55.435 56.400 0.036 0.000 0.757 345 E CB 1.434 31.150 29.700 0.026 0.000 1.231 345 E HN 0.184 nan 8.360 nan 0.000 0.439 346 V N 3.512 123.457 119.914 0.052 0.000 2.599 346 V HA 0.099 4.219 4.120 -0.000 0.000 0.300 346 V C 0.651 176.783 176.094 0.063 0.000 1.034 346 V CA 0.442 62.782 62.300 0.067 0.000 1.115 346 V CB -0.540 31.317 31.823 0.056 0.000 0.934 346 V HN 0.651 nan 8.190 nan 0.000 0.485 347 I N 0.000 120.623 120.570 0.089 0.000 2.984 347 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 347 I CA 0.000 61.339 61.300 0.065 0.000 1.566 347 I CB 0.000 38.032 38.000 0.054 0.000 1.214 347 I HN 0.000 nan 8.210 nan 0.000 0.494