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 1qnq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSFVTISGT QFNIDGKVGY FAGTNCYWCS FLTNHADVDS TFSHISSSGL DATA SEQUENCE KVVRVWGFND VNTQPSPGQI WFQKLSATGS TINTGADGLQ TLDYVVQSAE DATA SEQUENCE QHNLKLIIPF VNNWSDYGGI NAYVNAFGGN ATTWYTNTAA QTQYRKYVQA DATA SEQUENCE VVSRYANSTA IFAWELGNEP RCNGCSTDVI VQWATSVSQY VKSLDSNHLV DATA SEQUENCE TLGDEGLGLS TGDGAYPYTY GEGTDFAKNV QIKSLDFGTF HLYPDSWGTN DATA SEQUENCE YTWGNGWIQT HAAAcLAAGK PcVFEEYGAQ QNPcTNEAPW QTTSLTTRGM DATA SEQUENCE GGDMFWQWGD TFANGAQSNS DPYTVWYNSS NWQcLVKNHV DAIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.543 177.584 -0.069 0.000 1.274 1 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.047 0.000 0.831 2 S N 0.936 116.582 115.700 -0.091 0.000 2.745 2 S HA 0.731 5.200 4.470 -0.002 0.000 0.283 2 S C -0.433 174.063 174.600 -0.173 0.000 1.170 2 S CA -0.258 57.871 58.200 -0.118 0.000 1.119 2 S CB 1.082 64.212 63.200 -0.116 0.000 1.035 2 S HN 0.959 nan 8.310 nan 0.000 0.483 3 S N 1.458 117.056 115.700 -0.171 0.000 2.704 3 S HA 0.703 5.172 4.470 -0.002 0.000 0.296 3 S C -0.843 173.637 174.600 -0.200 0.000 1.138 3 S CA -0.897 57.165 58.200 -0.230 0.000 0.875 3 S CB 0.438 63.566 63.200 -0.120 0.000 1.151 3 S HN 0.454 nan 8.310 nan 0.000 0.500 4 F N 1.564 121.482 119.950 -0.053 0.000 2.484 4 F HA 0.261 4.787 4.527 -0.002 0.000 0.360 4 F C 0.533 176.284 175.800 -0.083 0.000 1.101 4 F CA -0.840 57.124 58.000 -0.060 0.000 1.251 4 F CB 0.125 39.059 39.000 -0.109 0.000 1.132 4 F HN 0.127 nan 8.300 nan 0.000 0.570 5 V N 3.228 123.186 119.914 0.074 0.000 2.529 5 V HA 0.253 4.372 4.120 -0.002 0.000 0.292 5 V C 0.379 176.422 176.094 -0.085 0.000 1.028 5 V CA 0.036 62.256 62.300 -0.134 0.000 1.074 5 V CB 0.203 31.746 31.823 -0.466 0.000 0.958 5 V HN 0.959 nan 8.190 nan 0.000 0.481 6 T N 2.827 117.354 114.554 -0.044 0.000 2.864 6 T HA 0.739 5.088 4.350 -0.002 0.000 0.289 6 T C -0.602 174.129 174.700 0.052 0.000 1.082 6 T CA -0.829 61.279 62.100 0.014 0.000 1.009 6 T CB 1.690 70.573 68.868 0.025 0.000 1.234 6 T HN 0.244 nan 8.240 nan 0.000 0.526 7 I N 1.566 122.159 120.570 0.039 0.000 2.385 7 I HA 0.477 4.646 4.170 -0.002 0.000 0.294 7 I C 0.096 176.202 176.117 -0.019 0.000 0.988 7 I CA -0.433 60.855 61.300 -0.020 0.000 1.265 7 I CB 1.829 39.803 38.000 -0.044 0.000 1.388 7 I HN 0.715 nan 8.210 nan 0.000 0.480 8 S N 4.865 120.545 115.700 -0.033 0.000 2.667 8 S HA 0.637 5.106 4.470 -0.002 0.000 0.304 8 S C 0.294 174.879 174.600 -0.025 0.000 1.135 8 S CA 0.225 58.416 58.200 -0.013 0.000 1.125 8 S CB 0.272 63.477 63.200 0.008 0.000 0.996 8 S HN 1.085 nan 8.310 nan 0.000 0.474 9 G N 4.050 112.838 108.800 -0.021 0.000 2.591 9 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.298 9 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.298 9 G C 0.928 175.805 174.900 -0.040 0.000 1.195 9 G CA 0.912 46.000 45.100 -0.020 0.000 0.989 9 G HN 1.595 nan 8.290 nan 0.000 0.551 10 T N -0.914 113.620 114.554 -0.033 0.000 3.169 10 T HA 0.481 4.830 4.350 -0.002 0.000 0.250 10 T C 0.821 175.467 174.700 -0.090 0.000 1.111 10 T CA 1.638 63.712 62.100 -0.044 0.000 1.010 10 T CB 0.052 68.916 68.868 -0.006 0.000 0.984 10 T HN 0.799 nan 8.240 nan 0.000 0.537 11 Q N -0.504 119.224 119.800 -0.119 0.000 2.668 11 Q HA 0.619 4.958 4.340 -0.002 0.000 0.298 11 Q C -1.372 174.484 176.000 -0.240 0.000 1.071 11 Q CA -1.147 54.575 55.803 -0.135 0.000 0.789 11 Q CB 1.360 30.110 28.738 0.020 0.000 1.497 11 Q HN 0.259 nan 8.270 nan 0.000 0.460 12 F N 0.996 120.993 119.950 0.079 0.000 2.397 12 F HA 0.333 4.859 4.527 -0.002 0.000 0.331 12 F C 0.449 176.258 175.800 0.014 0.000 1.090 12 F CA -0.666 57.353 58.000 0.032 0.000 1.065 12 F CB 0.876 39.926 39.000 0.082 0.000 1.184 12 F HN 0.334 nan 8.300 nan 0.000 0.499 13 N N 3.326 122.125 118.700 0.165 0.000 2.518 13 N HA 0.377 5.116 4.740 -0.002 0.000 0.254 13 N C -1.457 174.063 175.510 0.015 0.000 0.979 13 N CA -0.234 52.861 53.050 0.074 0.000 0.930 13 N CB 0.482 38.994 38.487 0.042 0.000 1.152 13 N HN 0.530 nan 8.380 nan 0.000 0.505 14 I N 2.422 122.997 120.570 0.008 0.000 2.354 14 I HA 0.187 4.356 4.170 -0.002 0.000 0.286 14 I C -0.152 175.943 176.117 -0.036 0.000 1.007 14 I CA -0.598 60.674 61.300 -0.047 0.000 1.167 14 I CB 1.044 39.009 38.000 -0.059 0.000 1.320 14 I HN 0.374 nan 8.210 nan 0.000 0.458 15 D N 5.463 125.833 120.400 -0.050 0.000 2.751 15 D HA -0.209 4.430 4.640 -0.002 0.000 0.233 15 D C 1.170 177.454 176.300 -0.027 0.000 1.149 15 D CA 1.663 55.635 54.000 -0.047 0.000 0.682 15 D CB -0.884 39.883 40.800 -0.054 0.000 1.068 15 D HN 1.143 nan 8.370 nan 0.000 0.429 16 G N -1.211 107.580 108.800 -0.015 0.000 2.195 16 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.246 16 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.246 16 G C 0.176 175.082 174.900 0.011 0.000 0.984 16 G CA 0.369 45.467 45.100 -0.003 0.000 0.633 16 G HN 0.322 nan 8.290 nan 0.000 0.525 17 K N 1.124 121.534 120.400 0.017 0.000 2.253 17 K HA 0.585 4.904 4.320 -0.002 0.000 0.277 17 K C 0.037 176.672 176.600 0.059 0.000 1.053 17 K CA -0.457 55.850 56.287 0.035 0.000 0.892 17 K CB 2.321 34.842 32.500 0.035 0.000 1.102 17 K HN 0.136 nan 8.250 nan 0.000 0.469 18 V N 2.002 121.954 119.914 0.064 0.000 2.407 18 V HA 0.717 4.836 4.120 -0.002 0.000 0.278 18 V C 0.737 176.898 176.094 0.110 0.000 1.037 18 V CA -0.138 62.213 62.300 0.086 0.000 0.900 18 V CB 0.953 32.813 31.823 0.062 0.000 0.983 18 V HN 1.013 nan 8.190 nan 0.000 0.459 19 G N 3.348 112.244 108.800 0.159 0.000 2.368 19 G HA2 0.133 4.092 3.960 -0.002 0.000 0.302 19 G HA3 0.133 4.092 3.960 -0.002 0.000 0.302 19 G C -1.467 173.593 174.900 0.266 0.000 1.329 19 G CA -0.943 44.270 45.100 0.188 0.000 0.935 19 G HN 0.560 nan 8.290 nan 0.000 0.590 20 Y N 0.566 120.950 120.300 0.140 0.000 2.712 20 Y HA 0.449 4.997 4.550 -0.002 0.000 0.333 20 Y C 0.616 176.605 175.900 0.148 0.000 1.225 20 Y CA 0.786 58.956 58.100 0.117 0.000 1.499 20 Y CB 0.275 38.763 38.460 0.045 0.000 1.288 20 Y HN 0.686 nan 8.280 nan 0.000 0.575 21 F N 3.323 123.060 119.950 -0.354 0.000 2.561 21 F HA 0.911 5.437 4.527 -0.002 0.000 0.321 21 F C -1.231 174.398 175.800 -0.285 0.000 1.065 21 F CA -1.354 56.511 58.000 -0.225 0.000 0.934 21 F CB 1.007 39.898 39.000 -0.181 0.000 1.215 21 F HN 0.537 nan 8.300 nan 0.000 0.471 22 A N 1.484 124.361 122.820 0.096 0.000 2.350 22 A HA 0.957 5.276 4.320 -0.002 0.000 0.324 22 A C -0.271 177.434 177.584 0.201 0.000 1.118 22 A CA -0.181 51.925 52.037 0.114 0.000 0.783 22 A CB 0.984 20.069 19.000 0.141 0.000 1.236 22 A HN 1.584 nan 8.150 nan 0.000 0.457 23 G N -0.950 107.930 108.800 0.134 0.000 2.870 23 G HA2 0.697 4.656 3.960 -0.002 0.000 0.299 23 G HA3 0.697 4.656 3.960 -0.002 0.000 0.299 23 G C -0.812 173.972 174.900 -0.193 0.000 1.324 23 G CA 0.236 45.315 45.100 -0.035 0.000 0.808 23 G HN 1.123 nan 8.290 nan 0.000 0.535 24 T N -0.731 113.580 114.554 -0.405 0.000 2.816 24 T HA 0.494 4.843 4.350 -0.002 0.000 0.299 24 T C -1.503 172.842 174.700 -0.591 0.000 1.230 24 T CA -0.758 60.913 62.100 -0.715 0.000 1.007 24 T CB 1.565 69.956 68.868 -0.795 0.000 1.289 24 T HN 0.397 nan 8.240 nan 0.000 0.508 25 N N 1.084 119.398 118.700 -0.644 0.000 2.438 25 N HA 0.460 5.199 4.740 -0.002 0.000 0.282 25 N C -1.143 173.943 175.510 -0.706 0.000 1.037 25 N CA -0.195 52.516 53.050 -0.565 0.000 0.942 25 N CB 1.539 39.745 38.487 -0.468 0.000 1.136 25 N HN 0.536 nan 8.380 nan 0.000 0.481 26 C N 4.926 123.765 119.300 -0.767 0.000 3.493 26 C HA 0.176 4.635 4.460 -0.002 0.000 0.228 26 C C 1.363 175.659 174.990 -1.157 0.000 1.227 26 C CA -0.801 57.562 59.018 -1.091 0.000 1.291 26 C CB -1.753 25.343 27.740 -1.074 0.000 1.820 26 C HN 0.911 nan 8.230 nan 0.000 0.547 27 Y N 2.090 121.708 120.300 -1.135 0.000 2.165 27 Y HA -0.108 4.440 4.550 -0.002 0.000 0.286 27 Y C 1.977 177.285 175.900 -0.986 0.000 1.155 27 Y CA 2.097 59.422 58.100 -1.292 0.000 1.164 27 Y CB -0.680 36.681 38.460 -1.832 0.000 0.978 27 Y HN 0.707 nan 8.280 nan 0.000 0.513 28 W N -0.441 119.984 121.300 -1.459 0.000 2.595 28 W HA -0.023 4.637 4.660 -0.001 0.000 0.257 28 W C 1.479 177.645 176.519 -0.589 0.000 1.267 28 W CA 0.436 57.172 57.345 -1.015 0.000 1.300 28 W CB -1.480 27.439 29.460 -0.902 0.000 1.120 28 W HN 0.176 nan 8.180 nan 0.000 0.618 29 C N 1.498 120.272 119.300 -0.877 0.000 2.419 29 C HA -0.149 4.310 4.460 -0.002 0.000 0.283 29 C C 2.800 177.542 174.990 -0.413 0.000 1.373 29 C CA 1.819 60.462 59.018 -0.625 0.000 1.781 29 C CB -1.356 25.929 27.740 -0.759 0.000 1.886 29 C HN 0.366 nan 8.230 nan 0.000 0.520 30 S N 0.052 115.426 115.700 -0.544 0.000 2.489 30 S HA 0.074 4.543 4.470 -0.002 0.000 0.228 30 S C 0.392 174.931 174.600 -0.103 0.000 0.995 30 S CA 0.692 58.658 58.200 -0.390 0.000 0.934 30 S CB -0.172 62.682 63.200 -0.577 0.000 0.771 30 S HN 0.610 nan 8.310 nan 0.000 0.522 31 F N 1.522 121.509 119.950 0.063 0.000 2.893 31 F HA 0.499 5.025 4.527 -0.002 0.000 0.340 31 F C -0.354 175.509 175.800 0.105 0.000 1.300 31 F CA -1.268 56.784 58.000 0.086 0.000 1.227 31 F CB -0.466 38.556 39.000 0.037 0.000 1.044 31 F HN -0.083 nan 8.300 nan 0.000 0.512 32 L N 0.629 121.986 121.223 0.224 0.000 2.313 32 L HA 0.372 4.711 4.340 -0.002 0.000 0.283 32 L C 1.369 178.357 176.870 0.198 0.000 1.013 32 L CA -0.404 54.513 54.840 0.128 0.000 0.816 32 L CB 2.062 44.114 42.059 -0.013 0.000 1.236 32 L HN 0.263 nan 8.230 nan 0.000 0.419 33 T N -2.049 112.595 114.554 0.149 0.000 3.067 33 T HA 0.009 4.358 4.350 -0.002 0.000 0.257 33 T C 0.709 175.504 174.700 0.160 0.000 1.105 33 T CA 0.102 62.326 62.100 0.206 0.000 1.104 33 T CB -0.156 68.797 68.868 0.140 0.000 0.925 33 T HN 0.378 nan 8.240 nan 0.000 0.498 34 N N 1.770 120.452 118.700 -0.030 0.000 2.444 34 N HA 0.172 4.911 4.740 -0.002 0.000 0.262 34 N C 0.638 175.911 175.510 -0.395 0.000 0.974 34 N CA -0.625 52.307 53.050 -0.197 0.000 0.933 34 N CB 1.292 39.645 38.487 -0.223 0.000 1.137 34 N HN 0.542 nan 8.380 nan 0.000 0.498 35 H N 2.911 121.590 119.070 -0.651 0.000 2.489 35 H HA 0.100 4.655 4.556 -0.002 0.000 0.293 35 H C 1.357 176.430 175.328 -0.425 0.000 1.066 35 H CA 1.613 57.175 56.048 -0.809 0.000 1.305 35 H CB 0.139 29.214 29.762 -1.145 0.000 1.386 35 H HN 0.485 nan 8.280 nan 0.000 0.551 36 A N 0.943 123.242 122.820 -0.869 0.000 2.019 36 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 36 A C 1.724 179.121 177.584 -0.313 0.000 1.164 36 A CA 1.538 53.259 52.037 -0.526 0.000 0.644 36 A CB -0.287 18.451 19.000 -0.436 0.000 0.805 36 A HN 0.497 nan 8.150 nan 0.000 0.449 37 D N -0.327 119.859 120.400 -0.356 0.000 2.183 37 D HA -0.060 4.579 4.640 -0.002 0.000 0.203 37 D C 2.053 178.205 176.300 -0.247 0.000 0.969 37 D CA 1.202 54.981 54.000 -0.368 0.000 0.842 37 D CB -0.273 40.042 40.800 -0.809 0.000 0.957 37 D HN 0.250 nan 8.370 nan 0.000 0.484 38 V N 1.639 121.369 119.914 -0.307 0.000 2.307 38 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 38 V C 1.851 177.670 176.094 -0.457 0.000 1.045 38 V CA 1.665 63.714 62.300 -0.418 0.000 1.024 38 V CB -0.401 31.147 31.823 -0.458 0.000 0.651 38 V HN 0.062 nan 8.190 nan 0.000 0.449 39 D N 0.686 120.911 120.400 -0.292 0.000 2.117 39 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 39 D C 2.456 178.596 176.300 -0.267 0.000 0.987 39 D CA 1.827 55.706 54.000 -0.202 0.000 0.829 39 D CB -0.332 40.482 40.800 0.023 0.000 0.961 39 D HN 0.606 nan 8.370 nan 0.000 0.460 40 S N -0.161 115.410 115.700 -0.215 0.000 2.383 40 S HA -0.121 4.348 4.470 -0.002 0.000 0.227 40 S C 2.069 176.342 174.600 -0.545 0.000 1.026 40 S CA 1.400 59.421 58.200 -0.299 0.000 0.981 40 S CB -0.751 62.378 63.200 -0.118 0.000 0.818 40 S HN 0.116 nan 8.310 nan 0.000 0.472 41 T N 1.933 116.346 114.554 -0.236 0.000 2.708 41 T HA 0.056 4.405 4.350 -0.002 0.000 0.266 41 T C 1.326 175.921 174.700 -0.175 0.000 1.037 41 T CA 1.274 63.327 62.100 -0.079 0.000 1.146 41 T CB -0.509 68.451 68.868 0.153 0.000 0.865 41 T HN 0.344 nan 8.240 nan 0.000 0.435 42 F N 1.474 121.098 119.950 -0.543 0.000 2.234 42 F HA 0.023 4.549 4.527 -0.002 0.000 0.299 42 F C 2.830 178.227 175.800 -0.672 0.000 1.087 42 F CA 0.067 57.672 58.000 -0.659 0.000 1.340 42 F CB -1.283 37.303 39.000 -0.689 0.000 1.031 42 F HN 0.127 nan 8.300 nan 0.000 0.500 43 S N -0.725 114.665 115.700 -0.516 0.000 2.359 43 S HA -0.222 4.247 4.470 -0.002 0.000 0.224 43 S C 1.958 176.498 174.600 -0.100 0.000 1.035 43 S CA 1.689 59.759 58.200 -0.216 0.000 1.018 43 S CB -0.461 62.653 63.200 -0.143 0.000 0.876 43 S HN 0.567 nan 8.310 nan 0.000 0.448 44 H N 0.222 119.171 119.070 -0.202 0.000 2.357 44 H HA 0.049 4.604 4.556 -0.002 0.000 0.301 44 H C 2.190 177.401 175.328 -0.195 0.000 1.082 44 H CA 1.509 57.351 56.048 -0.342 0.000 1.342 44 H CB -0.128 29.180 29.762 -0.757 0.000 1.389 44 H HN 0.350 nan 8.280 nan 0.000 0.511 45 I N 0.037 120.433 120.570 -0.290 0.000 2.179 45 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 45 I C 2.724 178.716 176.117 -0.208 0.000 1.088 45 I CA 1.166 62.160 61.300 -0.510 0.000 1.357 45 I CB -0.265 37.181 38.000 -0.924 0.000 1.051 45 I HN 0.230 nan 8.210 nan 0.000 0.409 46 S N 0.562 116.157 115.700 -0.174 0.000 2.368 46 S HA -0.177 4.292 4.470 -0.002 0.000 0.224 46 S C 2.237 176.863 174.600 0.042 0.000 1.029 46 S CA 1.848 60.005 58.200 -0.071 0.000 0.988 46 S CB -0.326 62.853 63.200 -0.035 0.000 0.838 46 S HN 0.587 nan 8.310 nan 0.000 0.462 47 S N 0.356 116.118 115.700 0.103 0.000 2.447 47 S HA 0.046 4.515 4.470 -0.002 0.000 0.233 47 S C 1.833 176.588 174.600 0.258 0.000 1.006 47 S CA 1.163 59.468 58.200 0.175 0.000 0.957 47 S CB -0.591 62.730 63.200 0.201 0.000 0.773 47 S HN 0.441 nan 8.310 nan 0.000 0.507 48 S N 0.760 116.660 115.700 0.333 0.000 2.515 48 S HA 0.332 4.801 4.470 -0.002 0.000 0.231 48 S C 1.577 176.317 174.600 0.233 0.000 0.987 48 S CA 0.646 59.117 58.200 0.452 0.000 0.936 48 S CB -0.425 63.205 63.200 0.717 0.000 0.766 48 S HN 1.132 nan 8.310 nan 0.000 0.528 49 G N 0.761 109.644 108.800 0.139 0.000 2.157 49 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.239 49 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.239 49 G C 0.003 174.930 174.900 0.045 0.000 0.982 49 G CA -0.225 44.921 45.100 0.077 0.000 0.650 49 G HN 0.425 nan 8.290 nan 0.000 0.527 50 L N -0.279 120.961 121.223 0.028 0.000 2.417 50 L HA 0.444 4.783 4.340 -0.002 0.000 0.268 50 L C 1.567 178.375 176.870 -0.103 0.000 1.158 50 L CA -0.076 54.751 54.840 -0.022 0.000 0.819 50 L CB 0.985 43.010 42.059 -0.057 0.000 1.112 50 L HN 0.073 nan 8.230 nan 0.000 0.458 51 K N 1.103 121.435 120.400 -0.113 0.000 2.425 51 K HA 0.280 4.599 4.320 -0.002 0.000 0.201 51 K C -0.679 175.734 176.600 -0.311 0.000 1.128 51 K CA 0.133 56.311 56.287 -0.182 0.000 1.000 51 K CB 1.251 33.677 32.500 -0.123 0.000 0.961 51 K HN 0.325 nan 8.250 nan 0.000 0.555 52 V N 1.676 121.373 119.914 -0.362 0.000 2.841 52 V HA 0.374 4.493 4.120 -0.002 0.000 0.310 52 V C -0.820 174.999 176.094 -0.459 0.000 1.090 52 V CA -0.977 61.033 62.300 -0.483 0.000 0.930 52 V CB 2.342 33.703 31.823 -0.770 0.000 1.014 52 V HN -0.239 nan 8.190 nan 0.000 0.425 53 V N 3.420 123.042 119.914 -0.486 0.000 2.588 53 V HA 0.578 4.697 4.120 -0.002 0.000 0.304 53 V C -0.237 175.642 176.094 -0.358 0.000 1.042 53 V CA -0.868 61.143 62.300 -0.481 0.000 0.877 53 V CB 1.988 33.439 31.823 -0.619 0.000 0.996 53 V HN 0.886 nan 8.190 nan 0.000 0.425 54 R N 3.227 123.543 120.500 -0.306 0.000 2.229 54 R HA 0.759 5.098 4.340 -0.002 0.000 0.328 54 R C -0.877 175.309 176.300 -0.191 0.000 1.009 54 R CA -0.297 55.707 56.100 -0.160 0.000 0.864 54 R CB 1.439 31.712 30.300 -0.046 0.000 1.085 54 R HN 0.772 nan 8.270 nan 0.000 0.453 55 V N 0.831 120.696 119.914 -0.081 0.000 3.007 55 V HA 0.585 4.704 4.120 -0.002 0.000 0.311 55 V C -0.769 175.419 176.094 0.157 0.000 1.120 55 V CA -1.405 60.804 62.300 -0.151 0.000 0.980 55 V CB 1.470 33.169 31.823 -0.207 0.000 1.033 55 V HN 0.804 nan 8.190 nan 0.000 0.429 56 W N 1.479 122.630 121.300 -0.248 0.000 2.216 56 W HA 0.553 5.210 4.660 -0.005 0.000 0.326 56 W C 1.210 177.659 176.519 -0.116 0.000 1.319 56 W CA -0.356 56.790 57.345 -0.332 0.000 1.213 56 W CB 1.519 30.564 29.460 -0.692 0.000 1.171 56 W HN 0.946 nan 8.180 nan 0.000 0.557 57 G N 3.007 111.980 108.800 0.289 0.000 3.434 57 G HA2 0.198 4.157 3.960 -0.002 0.000 0.258 57 G HA3 0.198 4.157 3.960 -0.002 0.000 0.258 57 G C -0.719 174.678 174.900 0.830 0.000 1.128 57 G CA -0.183 45.224 45.100 0.512 0.000 0.792 57 G HN 0.405 nan 8.290 nan 0.000 0.539 58 F N -1.840 118.595 119.950 0.808 0.000 2.613 58 F HA 0.756 5.281 4.527 -0.004 0.000 0.314 58 F C -1.034 175.053 175.800 0.478 0.000 1.075 58 F CA -2.302 56.118 58.000 0.700 0.000 0.945 58 F CB 1.786 41.030 39.000 0.407 0.000 1.310 58 F HN -0.166 nan 8.300 nan 0.000 0.467 59 N N 1.618 120.590 118.700 0.453 0.000 3.153 59 N HA 0.111 4.850 4.740 -0.002 0.000 0.208 59 N C -2.252 173.373 175.510 0.192 0.000 1.462 59 N CA -0.224 52.883 53.050 0.096 0.000 0.754 59 N CB 0.634 38.722 38.487 -0.666 0.000 1.558 59 N HN 0.741 nan 8.380 nan 0.000 0.605 60 D N 1.198 121.738 120.400 0.234 0.000 2.198 60 D HA 0.426 5.065 4.640 -0.002 0.000 0.245 60 D C 0.448 176.794 176.300 0.077 0.000 1.079 60 D CA -0.110 53.963 54.000 0.123 0.000 0.854 60 D CB 2.454 43.292 40.800 0.064 0.000 1.148 60 D HN 0.269 nan 8.370 nan 0.000 0.456 61 V N -0.007 119.929 119.914 0.037 0.000 3.130 61 V HA 0.496 4.615 4.120 -0.002 0.000 0.310 61 V C -0.004 176.035 176.094 -0.091 0.000 1.158 61 V CA -0.811 61.472 62.300 -0.028 0.000 1.029 61 V CB 2.100 33.893 31.823 -0.051 0.000 1.057 61 V HN 0.391 nan 8.190 nan 0.000 0.436 62 N N -0.093 118.537 118.700 -0.115 0.000 2.294 62 N HA 0.225 4.964 4.740 -0.002 0.000 0.186 62 N C 0.122 175.540 175.510 -0.153 0.000 1.107 62 N CA 0.610 53.576 53.050 -0.139 0.000 0.884 62 N CB 0.828 39.236 38.487 -0.131 0.000 1.030 62 N HN 0.846 nan 8.380 nan 0.000 0.482 63 T N 0.014 114.469 114.554 -0.165 0.000 2.916 63 T HA 0.210 4.559 4.350 -0.002 0.000 0.298 63 T C -1.372 173.164 174.700 -0.274 0.000 1.031 63 T CA -0.618 61.365 62.100 -0.193 0.000 0.993 63 T CB 1.216 70.001 68.868 -0.139 0.000 1.045 63 T HN -0.070 nan 8.240 nan 0.000 0.454 64 Q N 4.192 123.758 119.800 -0.391 0.000 2.361 64 Q HA 0.243 4.582 4.340 -0.002 0.000 0.276 64 Q C -1.717 174.093 176.000 -0.317 0.000 1.022 64 Q CA -1.134 54.325 55.803 -0.574 0.000 0.898 64 Q CB 0.565 28.926 28.738 -0.628 0.000 1.246 64 Q HN 0.521 nan 8.270 nan 0.000 0.410 65 P HA 0.065 nan 4.420 nan 0.000 0.279 65 P C -0.830 176.442 177.300 -0.046 0.000 1.282 65 P CA -0.446 62.598 63.100 -0.093 0.000 0.788 65 P CB 0.560 32.256 31.700 -0.007 0.000 1.139 66 S N 0.766 116.464 115.700 -0.003 0.000 2.558 66 S HA 0.107 4.576 4.470 -0.002 0.000 0.288 66 S C -2.086 172.543 174.600 0.049 0.000 1.318 66 S CA -0.405 57.805 58.200 0.016 0.000 1.056 66 S CB -1.276 61.939 63.200 0.025 0.000 0.853 66 S HN 0.373 nan 8.310 nan 0.000 0.505 67 P HA 0.153 nan 4.420 nan 0.000 0.258 67 P C 1.018 178.373 177.300 0.092 0.000 1.172 67 P CA 1.167 64.316 63.100 0.081 0.000 0.762 67 P CB -0.001 31.735 31.700 0.061 0.000 0.764 68 G N 1.674 110.548 108.800 0.123 0.000 2.278 68 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.210 68 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.210 68 G C 0.064 175.045 174.900 0.135 0.000 1.000 68 G CA -0.511 44.659 45.100 0.116 0.000 0.635 68 G HN 0.491 nan 8.290 nan 0.000 0.495 69 Q N 0.577 120.467 119.800 0.149 0.000 2.306 69 Q HA 0.602 4.941 4.340 -0.002 0.000 0.241 69 Q C 0.771 176.908 176.000 0.228 0.000 0.948 69 Q CA -0.219 55.678 55.803 0.157 0.000 0.886 69 Q CB 1.249 30.061 28.738 0.123 0.000 1.227 69 Q HN 0.561 nan 8.270 nan 0.000 0.457 70 I N 2.891 123.569 120.570 0.179 0.000 2.519 70 I HA 0.273 4.442 4.170 -0.002 0.000 0.287 70 I C -0.177 176.068 176.117 0.213 0.000 1.047 70 I CA -0.234 61.165 61.300 0.166 0.000 1.381 70 I CB 0.504 38.562 38.000 0.096 0.000 1.417 70 I HN 0.440 nan 8.210 nan 0.000 0.540 71 W N 5.565 126.896 121.300 0.052 0.000 3.439 71 W HA 0.330 4.989 4.660 -0.002 0.000 0.323 71 W C -1.661 175.022 176.519 0.273 0.000 1.174 71 W CA -0.887 56.482 57.345 0.040 0.000 1.224 71 W CB 0.168 29.655 29.460 0.045 0.000 1.348 71 W HN 0.310 nan 8.180 nan 0.000 0.498 72 F N 1.625 121.675 119.950 0.168 0.000 2.582 72 F HA 0.228 4.755 4.527 0.001 0.000 0.290 72 F C 0.873 176.760 175.800 0.145 0.000 1.115 72 F CA 0.314 58.375 58.000 0.102 0.000 1.445 72 F CB 0.078 39.256 39.000 0.297 0.000 1.126 72 F HN 0.413 nan 8.300 nan 0.000 0.574 73 Q N 0.245 120.311 119.800 0.444 0.000 2.320 73 Q HA 0.274 4.613 4.340 -0.002 0.000 0.272 73 Q C -1.259 174.971 176.000 0.383 0.000 1.023 73 Q CA -0.695 55.322 55.803 0.356 0.000 0.855 73 Q CB 2.425 31.182 28.738 0.032 0.000 1.367 73 Q HN 0.063 nan 8.270 nan 0.000 0.406 74 K N 4.946 125.565 120.400 0.365 0.000 2.339 74 K HA 0.435 4.754 4.320 -0.002 0.000 0.264 74 K C -1.343 175.270 176.600 0.020 0.000 0.986 74 K CA -0.442 55.912 56.287 0.111 0.000 0.866 74 K CB 0.669 33.151 32.500 -0.030 0.000 1.103 74 K HN 0.596 nan 8.250 nan 0.000 0.441 75 L N 3.178 124.344 121.223 -0.095 0.000 2.265 75 L HA 0.349 4.688 4.340 -0.002 0.000 0.288 75 L C -0.100 176.617 176.870 -0.254 0.000 1.058 75 L CA -0.407 54.322 54.840 -0.186 0.000 0.809 75 L CB 1.530 43.378 42.059 -0.352 0.000 1.179 75 L HN 0.606 nan 8.230 nan 0.000 0.429 76 S N 1.601 117.174 115.700 -0.212 0.000 2.536 76 S HA 0.580 5.049 4.470 -0.002 0.000 0.271 76 S C 0.531 175.057 174.600 -0.122 0.000 1.134 76 S CA -0.043 58.039 58.200 -0.196 0.000 0.897 76 S CB 1.888 65.041 63.200 -0.078 0.000 1.094 76 S HN 0.647 nan 8.310 nan 0.000 0.473 77 A N 2.408 125.152 122.820 -0.126 0.000 2.172 77 A HA 0.079 4.397 4.320 -0.002 0.000 0.216 77 A C 1.687 179.323 177.584 0.086 0.000 1.154 77 A CA 1.742 53.811 52.037 0.053 0.000 0.701 77 A CB -0.890 18.126 19.000 0.027 0.000 0.789 77 A HN 1.231 nan 8.150 nan 0.000 0.465 78 T N -3.911 110.669 114.554 0.042 0.000 3.186 78 T HA 0.476 4.825 4.350 -0.002 0.000 0.257 78 T C 0.567 175.300 174.700 0.056 0.000 1.029 78 T CA 0.484 62.610 62.100 0.044 0.000 0.916 78 T CB -0.140 68.739 68.868 0.018 0.000 1.041 78 T HN 1.687 nan 8.240 nan 0.000 0.562 79 G N 0.576 109.427 108.800 0.085 0.000 3.305 79 G HA2 0.173 4.132 3.960 -0.002 0.000 0.649 79 G HA3 0.173 4.132 3.960 -0.002 0.000 0.649 79 G C -0.620 174.338 174.900 0.097 0.000 1.255 79 G CA -0.774 44.382 45.100 0.093 0.000 1.137 79 G HN 0.386 nan 8.290 nan 0.000 0.535 80 S N 0.638 116.419 115.700 0.136 0.000 2.632 80 S HA 0.844 5.313 4.470 -0.002 0.000 0.271 80 S C 0.460 175.150 174.600 0.151 0.000 1.260 80 S CA -0.222 58.061 58.200 0.138 0.000 1.010 80 S CB 1.559 64.874 63.200 0.192 0.000 0.965 80 S HN 0.842 nan 8.310 nan 0.000 0.534 81 T N 2.199 116.866 114.554 0.189 0.000 2.812 81 T HA 0.494 4.843 4.350 -0.002 0.000 0.282 81 T C -0.342 174.536 174.700 0.296 0.000 0.990 81 T CA -0.368 61.878 62.100 0.242 0.000 0.960 81 T CB 0.461 69.514 68.868 0.308 0.000 0.948 81 T HN 0.395 nan 8.240 nan 0.000 0.438 82 I N 3.644 124.342 120.570 0.214 0.000 2.321 82 I HA 0.310 4.479 4.170 -0.002 0.000 0.291 82 I C 0.215 176.360 176.117 0.047 0.000 0.998 82 I CA -0.795 60.621 61.300 0.193 0.000 1.227 82 I CB 0.998 39.126 38.000 0.212 0.000 1.368 82 I HN 0.438 nan 8.210 nan 0.000 0.466 83 N N 4.361 122.984 118.700 -0.127 0.000 2.420 83 N HA 0.137 4.876 4.740 -0.002 0.000 0.249 83 N C 0.597 175.967 175.510 -0.233 0.000 1.033 83 N CA -0.275 52.551 53.050 -0.373 0.000 0.944 83 N CB 0.881 38.672 38.487 -1.160 0.000 1.113 83 N HN 0.672 nan 8.380 nan 0.000 0.502 84 T N -0.196 114.262 114.554 -0.160 0.000 3.134 84 T HA 0.339 4.688 4.350 -0.002 0.000 0.260 84 T C 0.958 175.583 174.700 -0.124 0.000 1.027 84 T CA -0.441 61.578 62.100 -0.135 0.000 0.913 84 T CB -0.187 68.621 68.868 -0.100 0.000 1.046 84 T HN 0.309 nan 8.240 nan 0.000 0.553 85 G N 0.539 109.258 108.800 -0.136 0.000 2.588 85 G HA2 0.503 4.462 3.960 -0.002 0.000 0.278 85 G HA3 0.503 4.462 3.960 -0.002 0.000 0.278 85 G C 1.253 176.097 174.900 -0.092 0.000 1.307 85 G CA -0.330 44.713 45.100 -0.094 0.000 1.016 85 G HN 0.349 nan 8.290 nan 0.000 0.503 86 A N -0.423 122.368 122.820 -0.048 0.000 1.972 86 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 86 A C 1.703 179.274 177.584 -0.021 0.000 1.169 86 A CA 2.152 54.169 52.037 -0.034 0.000 0.635 86 A CB -0.286 18.721 19.000 0.013 0.000 0.810 86 A HN 0.596 nan 8.150 nan 0.000 0.446 87 D N -1.564 118.830 120.400 -0.010 0.000 2.388 87 D HA 0.335 4.973 4.640 -0.002 0.000 0.221 87 D C 0.826 177.093 176.300 -0.054 0.000 1.133 87 D CA 0.646 54.660 54.000 0.024 0.000 0.831 87 D CB -0.281 40.574 40.800 0.092 0.000 0.962 87 D HN 0.285 nan 8.370 nan 0.000 0.502 88 G N -0.003 108.739 108.800 -0.097 0.000 3.356 88 G HA2 0.287 4.246 3.960 -0.002 0.000 0.178 88 G HA3 0.287 4.246 3.960 -0.002 0.000 0.178 88 G C 0.721 175.616 174.900 -0.009 0.000 1.175 88 G CA -0.681 44.371 45.100 -0.079 0.000 0.840 88 G HN 0.136 nan 8.290 nan 0.000 0.658 89 L N 0.654 121.734 121.223 -0.239 0.000 2.450 89 L HA -0.072 4.267 4.340 -0.002 0.000 0.224 89 L C 2.953 179.667 176.870 -0.260 0.000 1.149 89 L CA 0.702 55.279 54.840 -0.438 0.000 0.816 89 L CB -0.205 41.639 42.059 -0.359 0.000 0.932 89 L HN 0.482 nan 8.230 nan 0.000 0.449 90 Q N -0.558 119.114 119.800 -0.212 0.000 2.234 90 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 90 Q C 2.251 177.969 176.000 -0.471 0.000 0.980 90 Q CA 1.978 57.609 55.803 -0.287 0.000 0.869 90 Q CB -0.178 28.398 28.738 -0.269 0.000 0.912 90 Q HN 0.668 nan 8.270 nan 0.000 0.436 91 T N -1.335 113.046 114.554 -0.288 0.000 2.985 91 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 91 T C 1.704 176.395 174.700 -0.015 0.000 1.076 91 T CA 0.459 62.442 62.100 -0.194 0.000 1.135 91 T CB -0.069 68.894 68.868 0.159 0.000 0.890 91 T HN 0.126 nan 8.240 nan 0.000 0.480 92 L N 1.720 122.931 121.223 -0.020 0.000 2.156 92 L HA 0.100 4.438 4.340 -0.002 0.000 0.208 92 L C 1.772 178.623 176.870 -0.032 0.000 1.095 92 L CA 1.648 56.480 54.840 -0.012 0.000 0.770 92 L CB -0.745 41.265 42.059 -0.082 0.000 0.914 92 L HN 0.069 nan 8.230 nan 0.000 0.439 93 D N -1.068 119.328 120.400 -0.006 0.000 2.123 93 D HA -0.245 4.394 4.640 -0.002 0.000 0.196 93 D C 2.073 178.401 176.300 0.047 0.000 0.992 93 D CA 1.453 55.489 54.000 0.060 0.000 0.833 93 D CB -0.337 40.485 40.800 0.037 0.000 0.954 93 D HN 0.320 nan 8.370 nan 0.000 0.455 94 Y N 0.942 121.220 120.300 -0.036 0.000 2.151 94 Y HA -0.173 4.376 4.550 -0.002 0.000 0.284 94 Y C 2.621 178.436 175.900 -0.142 0.000 1.166 94 Y CA 0.138 58.194 58.100 -0.074 0.000 1.163 94 Y CB -1.098 37.335 38.460 -0.046 0.000 0.974 94 Y HN -0.106 nan 8.280 nan 0.000 0.511 95 V N -1.226 118.676 119.914 -0.021 0.000 2.307 95 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 95 V C 2.377 178.420 176.094 -0.084 0.000 1.045 95 V CA 1.474 63.676 62.300 -0.163 0.000 1.024 95 V CB -1.077 30.640 31.823 -0.177 0.000 0.651 95 V HN 0.205 nan 8.190 nan 0.000 0.449 96 V N -0.179 119.642 119.914 -0.155 0.000 2.343 96 V HA -0.317 3.802 4.120 -0.002 0.000 0.247 96 V C 2.482 178.543 176.094 -0.055 0.000 1.051 96 V CA 2.041 64.227 62.300 -0.191 0.000 1.036 96 V CB -0.785 30.755 31.823 -0.472 0.000 0.654 96 V HN 0.580 nan 8.190 nan 0.000 0.451 97 Q N -0.420 119.371 119.800 -0.014 0.000 2.050 97 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 97 Q C 2.551 178.574 176.000 0.038 0.000 0.980 97 Q CA 1.913 57.725 55.803 0.015 0.000 0.840 97 Q CB -0.387 28.365 28.738 0.023 0.000 0.898 97 Q HN 0.558 nan 8.270 nan 0.000 0.424 98 S N -0.020 115.713 115.700 0.056 0.000 2.382 98 S HA -0.162 4.307 4.470 -0.002 0.000 0.228 98 S C 1.933 176.766 174.600 0.388 0.000 1.027 98 S CA 1.020 59.329 58.200 0.183 0.000 0.991 98 S CB -0.213 62.951 63.200 -0.060 0.000 0.823 98 S HN 0.468 nan 8.310 nan 0.000 0.469 99 A N 1.089 124.089 122.820 0.299 0.000 1.902 99 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 99 A C 1.943 179.557 177.584 0.051 0.000 1.181 99 A CA 1.626 53.760 52.037 0.162 0.000 0.623 99 A CB -0.688 18.330 19.000 0.031 0.000 0.818 99 A HN 0.680 nan 8.150 nan 0.000 0.443 100 E N -0.328 119.886 120.200 0.022 0.000 2.085 100 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 100 E C 2.210 178.786 176.600 -0.040 0.000 0.994 100 E CA 1.542 57.930 56.400 -0.021 0.000 0.801 100 E CB -0.221 29.467 29.700 -0.021 0.000 0.743 100 E HN 0.747 nan 8.360 nan 0.000 0.453 101 Q N -0.476 119.297 119.800 -0.045 0.000 2.297 101 Q HA -0.097 4.242 4.340 -0.002 0.000 0.204 101 Q C 0.731 176.536 176.000 -0.324 0.000 0.962 101 Q CA 0.926 56.614 55.803 -0.190 0.000 0.879 101 Q CB 0.136 28.722 28.738 -0.253 0.000 0.947 101 Q HN 0.429 nan 8.270 nan 0.000 0.462 102 H N -0.390 118.669 119.070 -0.019 0.000 2.581 102 H HA 0.198 4.754 4.556 -0.001 0.000 0.275 102 H C -0.597 174.678 175.328 -0.088 0.000 1.126 102 H CA -0.417 55.606 56.048 -0.042 0.000 1.097 102 H CB 0.527 30.275 29.762 -0.022 0.000 1.626 102 H HN 0.123 nan 8.280 nan 0.000 0.565 103 N N 0.901 119.589 118.700 -0.020 0.000 2.756 103 N HA -0.168 4.571 4.740 -0.002 0.000 0.248 103 N C -0.985 174.461 175.510 -0.107 0.000 1.062 103 N CA 0.577 53.590 53.050 -0.062 0.000 0.696 103 N CB -1.520 36.936 38.487 -0.052 0.000 0.946 103 N HN 0.405 nan 8.380 nan 0.000 0.548 104 L N -0.572 120.562 121.223 -0.147 0.000 2.319 104 L HA 0.561 4.900 4.340 -0.002 0.000 0.267 104 L C 0.470 177.202 176.870 -0.230 0.000 1.011 104 L CA -0.900 53.788 54.840 -0.254 0.000 0.818 104 L CB 1.503 43.286 42.059 -0.461 0.000 1.316 104 L HN -0.189 nan 8.230 nan 0.000 0.432 105 K N 2.189 122.434 120.400 -0.259 0.000 2.267 105 K HA 0.725 5.044 4.320 -0.002 0.000 0.246 105 K C -1.102 175.342 176.600 -0.260 0.000 0.954 105 K CA -0.588 55.578 56.287 -0.203 0.000 0.824 105 K CB 2.469 34.905 32.500 -0.106 0.000 1.167 105 K HN 0.415 nan 8.250 nan 0.000 0.431 106 L N 2.375 123.465 121.223 -0.223 0.000 2.365 106 L HA 0.560 4.899 4.340 -0.002 0.000 0.273 106 L C -0.158 176.592 176.870 -0.201 0.000 1.000 106 L CA -0.878 53.818 54.840 -0.240 0.000 0.819 106 L CB 1.619 43.542 42.059 -0.227 0.000 1.284 106 L HN 0.384 nan 8.230 nan 0.000 0.418 107 I N 4.099 124.563 120.570 -0.176 0.000 2.336 107 I HA 0.402 4.570 4.170 -0.002 0.000 0.292 107 I C -0.496 175.620 176.117 -0.001 0.000 0.991 107 I CA -0.293 60.967 61.300 -0.067 0.000 1.227 107 I CB 1.466 39.441 38.000 -0.042 0.000 1.366 107 I HN 0.427 nan 8.210 nan 0.000 0.466 108 I N 8.696 129.279 120.570 0.022 0.000 2.448 108 I HA 0.320 4.489 4.170 -0.002 0.000 0.281 108 I C -2.437 173.715 176.117 0.059 0.000 1.027 108 I CA -1.891 59.468 61.300 0.099 0.000 1.111 108 I CB 1.946 40.023 38.000 0.129 0.000 1.236 108 I HN 0.254 nan 8.210 nan 0.000 0.452 109 P HA 0.244 nan 4.420 nan 0.000 0.282 109 P C -0.187 177.309 177.300 0.327 0.000 1.249 109 P CA -0.217 62.986 63.100 0.173 0.000 0.806 109 P CB 1.032 32.913 31.700 0.302 0.000 0.984 110 F N 0.744 121.025 119.950 0.553 0.000 2.714 110 F HA 0.235 4.761 4.527 -0.002 0.000 0.294 110 F C 1.176 177.354 175.800 0.630 0.000 1.120 110 F CA 0.225 58.596 58.000 0.618 0.000 1.398 110 F CB 0.344 39.606 39.000 0.435 0.000 1.120 110 F HN 0.069 nan 8.300 nan 0.000 0.589 111 V N -0.382 119.806 119.914 0.456 0.000 3.204 111 V HA 0.415 4.534 4.120 -0.002 0.000 0.298 111 V C -1.499 174.142 176.094 -0.756 0.000 1.328 111 V CA -0.919 61.278 62.300 -0.172 0.000 1.035 111 V CB 2.250 34.115 31.823 0.070 0.000 1.095 111 V HN -0.036 nan 8.190 nan 0.000 0.442 112 N N 2.863 120.874 118.700 -1.147 0.000 2.456 112 N HA 0.336 5.075 4.740 -0.002 0.000 0.288 112 N C 0.501 175.635 175.510 -0.626 0.000 1.059 112 N CA 0.119 52.674 53.050 -0.826 0.000 0.946 112 N CB 1.621 39.688 38.487 -0.700 0.000 1.150 112 N HN 0.803 nan 8.380 nan 0.000 0.479 113 N N 2.191 120.511 118.700 -0.634 0.000 2.188 113 N HA -0.009 4.730 4.740 -0.002 0.000 0.184 113 N C -0.308 174.691 175.510 -0.850 0.000 1.018 113 N CA 1.063 53.598 53.050 -0.858 0.000 0.858 113 N CB 0.156 38.002 38.487 -1.068 0.000 0.989 113 N HN 0.498 nan 8.380 nan 0.000 0.426 114 W N 0.054 121.267 121.300 -0.144 0.000 2.253 114 W HA 0.256 4.917 4.660 0.001 0.000 0.348 114 W C 1.600 178.068 176.519 -0.084 0.000 1.229 114 W CA -0.771 56.525 57.345 -0.082 0.000 1.335 114 W CB 0.471 29.921 29.460 -0.017 0.000 1.165 114 W HN -0.094 nan 8.180 nan 0.000 0.631 115 S N -0.913 114.899 115.700 0.187 0.000 2.603 115 S HA -0.023 4.446 4.470 -0.002 0.000 0.220 115 S C -0.095 174.554 174.600 0.081 0.000 0.967 115 S CA -0.173 58.072 58.200 0.074 0.000 0.920 115 S CB -0.549 62.680 63.200 0.049 0.000 0.773 115 S HN 0.363 nan 8.310 nan 0.000 0.529 116 D N 2.139 122.633 120.400 0.156 0.000 2.417 116 D HA 0.101 4.740 4.640 -0.002 0.000 0.250 116 D C -0.250 176.223 176.300 0.288 0.000 1.166 116 D CA 0.186 54.272 54.000 0.142 0.000 0.881 116 D CB 0.008 40.970 40.800 0.271 0.000 1.164 116 D HN 0.356 nan 8.370 nan 0.000 0.467 117 Y N 1.027 121.476 120.300 0.247 0.000 3.689 117 Y HA -0.260 4.292 4.550 0.003 0.000 0.221 117 Y C 1.592 177.607 175.900 0.192 0.000 1.247 117 Y CA 0.713 58.969 58.100 0.259 0.000 1.671 117 Y CB -1.767 36.964 38.460 0.452 0.000 1.521 117 Y HN 0.789 nan 8.280 nan 0.000 0.632 118 G N -1.906 106.970 108.800 0.127 0.000 4.365 118 G HA2 0.079 4.038 3.960 -0.002 0.000 0.214 118 G HA3 0.079 4.038 3.960 -0.002 0.000 0.214 118 G C 1.633 176.534 174.900 0.001 0.000 1.450 118 G CA 1.051 46.184 45.100 0.056 0.000 0.937 118 G HN 2.058 nan 8.290 nan 0.000 0.625 119 G N -0.035 108.735 108.800 -0.049 0.000 2.641 119 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.254 119 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.254 119 G C 1.037 175.824 174.900 -0.190 0.000 1.315 119 G CA 0.638 45.614 45.100 -0.205 0.000 0.907 119 G HN 1.443 nan 8.290 nan 0.000 0.572 120 I N 0.873 121.158 120.570 -0.476 0.000 2.248 120 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 120 I C 2.696 178.649 176.117 -0.272 0.000 1.107 120 I CA 1.927 62.807 61.300 -0.699 0.000 1.373 120 I CB -0.325 37.020 38.000 -1.091 0.000 1.055 120 I HN 0.676 nan 8.210 nan 0.000 0.418 121 N N 1.218 119.814 118.700 -0.173 0.000 2.149 121 N HA -0.211 4.528 4.740 -0.002 0.000 0.188 121 N C 1.897 177.396 175.510 -0.020 0.000 1.019 121 N CA 1.597 54.604 53.050 -0.072 0.000 0.857 121 N CB 0.091 38.545 38.487 -0.054 0.000 0.997 121 N HN 0.376 nan 8.380 nan 0.000 0.426 122 A N -0.121 122.695 122.820 -0.007 0.000 1.969 122 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 122 A C 1.726 179.292 177.584 -0.030 0.000 1.169 122 A CA 0.838 52.853 52.037 -0.038 0.000 0.635 122 A CB -0.762 18.200 19.000 -0.063 0.000 0.810 122 A HN 0.426 nan 8.150 nan 0.000 0.445 123 Y N -0.427 119.884 120.300 0.019 0.000 2.200 123 Y HA -0.137 4.411 4.550 -0.003 0.000 0.290 123 Y C 2.578 178.574 175.900 0.159 0.000 1.137 123 Y CA 1.384 59.612 58.100 0.214 0.000 1.163 123 Y CB -0.534 38.238 38.460 0.521 0.000 0.988 123 Y HN 0.094 nan 8.280 nan 0.000 0.518 124 V N 0.394 120.450 119.914 0.236 0.000 2.343 124 V HA -0.335 3.784 4.120 -0.002 0.000 0.247 124 V C 1.725 177.845 176.094 0.043 0.000 1.051 124 V CA 2.231 64.618 62.300 0.144 0.000 1.036 124 V CB -0.756 31.110 31.823 0.071 0.000 0.654 124 V HN 0.499 nan 8.190 nan 0.000 0.451 125 N N 0.068 118.754 118.700 -0.023 0.000 2.104 125 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 125 N C 1.880 177.302 175.510 -0.146 0.000 1.024 125 N CA 1.287 54.292 53.050 -0.074 0.000 0.853 125 N CB -0.255 38.179 38.487 -0.088 0.000 1.008 125 N HN 0.506 nan 8.380 nan 0.000 0.424 126 A N 0.194 122.837 122.820 -0.295 0.000 1.898 126 A HA 0.014 4.333 4.320 -0.002 0.000 0.214 126 A C 1.153 178.445 177.584 -0.487 0.000 1.183 126 A CA 1.056 52.757 52.037 -0.561 0.000 0.622 126 A CB -0.256 18.071 19.000 -1.121 0.000 0.824 126 A HN 0.237 nan 8.150 nan 0.000 0.444 127 F N -0.837 119.153 119.950 0.066 0.000 2.678 127 F HA 0.457 4.983 4.527 -0.001 0.000 0.305 127 F C 1.479 177.309 175.800 0.050 0.000 1.090 127 F CA -0.033 58.005 58.000 0.064 0.000 1.272 127 F CB -0.298 38.761 39.000 0.098 0.000 1.060 127 F HN 0.451 nan 8.300 nan 0.000 0.576 128 G N 0.232 109.127 108.800 0.159 0.000 2.681 128 G HA2 0.303 4.262 3.960 -0.002 0.000 0.220 128 G HA3 0.303 4.262 3.960 -0.002 0.000 0.220 128 G C 0.486 175.453 174.900 0.112 0.000 1.353 128 G CA -0.436 44.728 45.100 0.107 0.000 0.872 128 G HN 1.227 nan 8.290 nan 0.000 0.557 129 G N -0.505 108.340 108.800 0.075 0.000 2.539 129 G HA2 0.326 4.285 3.960 -0.002 0.000 0.256 129 G HA3 0.326 4.285 3.960 -0.002 0.000 0.256 129 G C 0.051 174.987 174.900 0.060 0.000 1.233 129 G CA 1.264 46.402 45.100 0.064 0.000 0.936 129 G HN 3.058 nan 8.290 nan 0.000 0.571 130 N N -1.975 116.762 118.700 0.061 0.000 3.316 130 N HA 0.747 5.486 4.740 -0.002 0.000 0.300 130 N C 1.134 176.665 175.510 0.036 0.000 1.567 130 N CA 0.892 53.967 53.050 0.043 0.000 0.821 130 N CB 0.660 39.166 38.487 0.031 0.000 1.748 130 N HN 1.695 nan 8.380 nan 0.000 0.603 131 A N -0.968 121.848 122.820 -0.005 0.000 2.070 131 A HA -0.056 4.263 4.320 -0.002 0.000 0.220 131 A C 1.652 179.220 177.584 -0.027 0.000 1.159 131 A CA 2.414 54.411 52.037 -0.067 0.000 0.656 131 A CB -1.413 17.529 19.000 -0.097 0.000 0.800 131 A HN 0.873 nan 8.150 nan 0.000 0.453 132 T N -3.786 110.795 114.554 0.044 0.000 3.044 132 T HA -0.049 4.300 4.350 -0.002 0.000 0.255 132 T C 1.713 176.500 174.700 0.146 0.000 1.073 132 T CA 1.458 63.628 62.100 0.116 0.000 1.125 132 T CB -0.770 68.148 68.868 0.084 0.000 0.908 132 T HN 0.523 nan 8.240 nan 0.000 0.480 133 T N -2.632 111.976 114.554 0.090 0.000 3.113 133 T HA 0.004 4.353 4.350 -0.002 0.000 0.256 133 T C 1.468 176.190 174.700 0.037 0.000 1.131 133 T CA 0.034 62.174 62.100 0.067 0.000 1.074 133 T CB -0.835 68.059 68.868 0.043 0.000 0.944 133 T HN 0.559 nan 8.240 nan 0.000 0.516 134 W N 1.665 122.844 121.300 -0.202 0.000 2.321 134 W HA -0.203 4.458 4.660 0.001 0.000 0.306 134 W C 1.335 177.592 176.519 -0.436 0.000 1.217 134 W CA 1.124 58.257 57.345 -0.353 0.000 1.257 134 W CB -0.546 28.578 29.460 -0.561 0.000 1.145 134 W HN 0.304 nan 8.180 nan 0.000 0.509 135 Y N -0.133 120.012 120.300 -0.258 0.000 2.315 135 Y HA -0.205 4.343 4.550 -0.002 0.000 0.288 135 Y C 2.643 178.340 175.900 -0.339 0.000 1.154 135 Y CA 2.185 59.982 58.100 -0.504 0.000 1.229 135 Y CB -1.124 37.118 38.460 -0.362 0.000 0.980 135 Y HN 0.083 nan 8.280 nan 0.000 0.540 136 T N -3.554 110.936 114.554 -0.106 0.000 3.084 136 T HA 0.100 4.449 4.350 -0.002 0.000 0.270 136 T C 0.283 174.906 174.700 -0.128 0.000 1.008 136 T CA -0.482 61.569 62.100 -0.081 0.000 0.900 136 T CB -0.385 68.475 68.868 -0.013 0.000 1.084 136 T HN 0.049 nan 8.240 nan 0.000 0.538 137 N N 2.025 120.599 118.700 -0.210 0.000 2.405 137 N HA 0.087 4.826 4.740 -0.002 0.000 0.260 137 N C 0.877 176.253 175.510 -0.223 0.000 1.152 137 N CA 0.231 53.174 53.050 -0.179 0.000 0.948 137 N CB 1.332 39.722 38.487 -0.161 0.000 1.111 137 N HN 0.159 nan 8.380 nan 0.000 0.485 138 T N 2.964 117.425 114.554 -0.155 0.000 2.684 138 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 138 T C 1.756 176.323 174.700 -0.220 0.000 1.036 138 T CA 1.843 63.846 62.100 -0.161 0.000 1.148 138 T CB -0.136 68.668 68.868 -0.106 0.000 0.863 138 T HN 0.695 nan 8.240 nan 0.000 0.436 139 A N 1.262 123.929 122.820 -0.255 0.000 1.930 139 A HA 0.259 4.578 4.320 -0.002 0.000 0.217 139 A C 2.630 179.757 177.584 -0.761 0.000 1.175 139 A CA 1.665 53.442 52.037 -0.433 0.000 0.627 139 A CB -1.008 17.758 19.000 -0.391 0.000 0.815 139 A HN 0.503 nan 8.150 nan 0.000 0.443 140 A N -1.071 121.361 122.820 -0.647 0.000 1.898 140 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 140 A C 2.117 179.520 177.584 -0.301 0.000 1.181 140 A CA 1.599 53.365 52.037 -0.452 0.000 0.620 140 A CB -0.440 18.444 19.000 -0.193 0.000 0.819 140 A HN 0.455 nan 8.150 nan 0.000 0.442 141 Q N -0.411 119.154 119.800 -0.393 0.000 2.119 141 Q HA -0.108 4.231 4.340 -0.002 0.000 0.201 141 Q C 2.178 178.117 176.000 -0.101 0.000 0.972 141 Q CA 1.936 57.584 55.803 -0.258 0.000 0.847 141 Q CB -1.102 27.479 28.738 -0.262 0.000 0.903 141 Q HN 0.661 nan 8.270 nan 0.000 0.433 142 T N 1.219 115.680 114.554 -0.155 0.000 2.746 142 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 142 T C 1.835 176.512 174.700 -0.038 0.000 1.039 142 T CA 1.678 63.707 62.100 -0.118 0.000 1.142 142 T CB -0.065 68.720 68.868 -0.138 0.000 0.866 142 T HN 0.180 nan 8.240 nan 0.000 0.444 143 Q N -0.026 119.771 119.800 -0.006 0.000 2.123 143 Q HA -0.040 4.299 4.340 -0.002 0.000 0.199 143 Q C 1.884 178.084 176.000 0.335 0.000 0.966 143 Q CA 1.243 57.140 55.803 0.156 0.000 0.845 143 Q CB -0.565 28.289 28.738 0.193 0.000 0.907 143 Q HN 0.698 nan 8.270 nan 0.000 0.439 144 Y N 0.532 121.002 120.300 0.284 0.000 2.165 144 Y HA -0.194 4.355 4.550 -0.002 0.000 0.286 144 Y C 1.878 177.893 175.900 0.191 0.000 1.155 144 Y CA 1.980 60.282 58.100 0.336 0.000 1.164 144 Y CB -0.023 38.558 38.460 0.202 0.000 0.978 144 Y HN 0.040 nan 8.280 nan 0.000 0.513 145 R N 0.243 120.754 120.500 0.018 0.000 2.092 145 R HA -0.124 4.215 4.340 -0.002 0.000 0.231 145 R C 2.287 178.548 176.300 -0.064 0.000 1.119 145 R CA 1.588 57.601 56.100 -0.145 0.000 0.970 145 R CB -0.207 29.908 30.300 -0.308 0.000 0.864 145 R HN 0.347 nan 8.270 nan 0.000 0.440 146 K N -0.346 120.053 120.400 -0.001 0.000 2.097 146 K HA -0.189 4.130 4.320 -0.002 0.000 0.206 146 K C 1.933 178.543 176.600 0.017 0.000 1.049 146 K CA 1.299 57.600 56.287 0.023 0.000 0.933 146 K CB -0.201 32.337 32.500 0.063 0.000 0.717 146 K HN 0.158 nan 8.250 nan 0.000 0.442 147 Y N 1.576 121.858 120.300 -0.029 0.000 2.200 147 Y HA -0.233 4.316 4.550 -0.001 0.000 0.290 147 Y C 1.994 177.775 175.900 -0.198 0.000 1.137 147 Y CA 0.961 59.046 58.100 -0.026 0.000 1.163 147 Y CB -0.264 38.277 38.460 0.134 0.000 0.988 147 Y HN -0.254 nan 8.280 nan 0.000 0.518 148 V N 0.639 120.251 119.914 -0.504 0.000 2.282 148 V HA -0.391 3.728 4.120 -0.002 0.000 0.249 148 V C 2.395 178.090 176.094 -0.664 0.000 1.057 148 V CA 2.452 64.207 62.300 -0.908 0.000 1.032 148 V CB -0.851 30.383 31.823 -0.982 0.000 0.645 148 V HN 0.489 nan 8.190 nan 0.000 0.447 149 Q N -0.397 119.178 119.800 -0.374 0.000 2.119 149 Q HA -0.171 4.168 4.340 -0.002 0.000 0.201 149 Q C 2.243 178.049 176.000 -0.322 0.000 0.972 149 Q CA 1.699 57.311 55.803 -0.317 0.000 0.847 149 Q CB -0.282 28.370 28.738 -0.143 0.000 0.903 149 Q HN 0.647 nan 8.270 nan 0.000 0.433 150 A N -0.240 122.392 122.820 -0.313 0.000 1.933 150 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 150 A C 2.136 179.488 177.584 -0.388 0.000 1.175 150 A CA 1.590 53.445 52.037 -0.303 0.000 0.628 150 A CB -0.569 18.286 19.000 -0.242 0.000 0.814 150 A HN 0.307 nan 8.150 nan 0.000 0.444 151 V N -0.770 118.851 119.914 -0.489 0.000 2.302 151 V HA -0.163 3.956 4.120 -0.002 0.000 0.243 151 V C 2.549 178.420 176.094 -0.373 0.000 1.036 151 V CA 1.721 63.801 62.300 -0.367 0.000 1.020 151 V CB -0.683 31.015 31.823 -0.209 0.000 0.657 151 V HN 0.342 nan 8.190 nan 0.000 0.453 152 V N 1.284 120.889 119.914 -0.515 0.000 2.343 152 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 152 V C 2.741 178.688 176.094 -0.245 0.000 1.051 152 V CA 2.308 64.276 62.300 -0.553 0.000 1.036 152 V CB -0.882 30.499 31.823 -0.737 0.000 0.654 152 V HN 0.766 nan 8.190 nan 0.000 0.451 153 S N 0.472 116.006 115.700 -0.276 0.000 2.442 153 S HA -0.212 4.257 4.470 -0.002 0.000 0.236 153 S C 1.951 176.422 174.600 -0.214 0.000 1.007 153 S CA 1.274 59.356 58.200 -0.197 0.000 0.965 153 S CB -0.485 62.601 63.200 -0.190 0.000 0.773 153 S HN 0.641 nan 8.310 nan 0.000 0.504 154 R N -0.418 119.844 120.500 -0.397 0.000 2.119 154 R HA 0.076 4.415 4.340 -0.002 0.000 0.222 154 R C 0.754 176.813 176.300 -0.402 0.000 1.088 154 R CA 1.296 57.055 56.100 -0.569 0.000 0.984 154 R CB -0.219 29.412 30.300 -1.116 0.000 0.884 154 R HN 0.593 nan 8.270 nan 0.000 0.447 155 Y N -1.440 118.966 120.300 0.175 0.000 2.588 155 Y HA 0.427 4.976 4.550 -0.002 0.000 0.247 155 Y C 1.559 177.674 175.900 0.359 0.000 1.157 155 Y CA -0.713 57.536 58.100 0.249 0.000 1.215 155 Y CB -0.035 38.600 38.460 0.291 0.000 1.245 155 Y HN -0.038 nan 8.280 nan 0.000 0.534 156 A N 0.659 123.729 122.820 0.416 0.000 2.024 156 A HA -0.227 4.092 4.320 -0.002 0.000 0.220 156 A C 1.385 179.188 177.584 0.365 0.000 1.164 156 A CA 2.159 54.461 52.037 0.441 0.000 0.643 156 A CB -0.554 18.574 19.000 0.212 0.000 0.806 156 A HN 0.505 nan 8.150 nan 0.000 0.451 157 N N -0.971 117.921 118.700 0.320 0.000 2.205 157 N HA 0.130 4.869 4.740 -0.002 0.000 0.201 157 N C 0.231 175.986 175.510 0.407 0.000 1.128 157 N CA 0.391 53.644 53.050 0.337 0.000 0.867 157 N CB 0.501 39.115 38.487 0.211 0.000 0.996 157 N HN 0.247 nan 8.380 nan 0.000 0.503 158 S N 0.203 116.152 115.700 0.415 0.000 2.548 158 S HA 0.073 4.542 4.470 -0.002 0.000 0.277 158 S C 1.406 176.228 174.600 0.370 0.000 1.315 158 S CA -0.462 57.917 58.200 0.298 0.000 1.050 158 S CB 0.504 63.837 63.200 0.222 0.000 0.918 158 S HN 0.410 nan 8.310 nan 0.000 0.497 159 T N 2.380 116.999 114.554 0.108 0.000 3.160 159 T HA 0.161 4.510 4.350 -0.002 0.000 0.257 159 T C 1.407 176.126 174.700 0.032 0.000 1.147 159 T CA 0.477 62.583 62.100 0.010 0.000 1.064 159 T CB -0.176 68.543 68.868 -0.248 0.000 0.949 159 T HN 0.634 nan 8.240 nan 0.000 0.526 160 A N 1.152 123.974 122.820 0.003 0.000 2.208 160 A HA 0.379 4.698 4.320 -0.002 0.000 0.209 160 A C 0.807 178.296 177.584 -0.158 0.000 1.161 160 A CA -0.141 51.849 52.037 -0.078 0.000 0.782 160 A CB -0.275 18.674 19.000 -0.084 0.000 0.816 160 A HN 0.504 nan 8.150 nan 0.000 0.477 161 I N 0.051 120.480 120.570 -0.235 0.000 2.352 161 I HA 0.135 4.304 4.170 -0.002 0.000 0.290 161 I C 0.951 176.860 176.117 -0.348 0.000 1.036 161 I CA -0.396 60.596 61.300 -0.513 0.000 1.336 161 I CB 0.042 37.340 38.000 -1.169 0.000 1.407 161 I HN 0.312 nan 8.210 nan 0.000 0.497 162 F N 5.658 125.370 119.950 -0.397 0.000 2.118 162 F HA 0.331 4.858 4.527 -0.001 0.000 0.293 162 F C 0.948 176.611 175.800 -0.229 0.000 1.102 162 F CA 0.849 58.661 58.000 -0.312 0.000 1.247 162 F CB 0.464 39.231 39.000 -0.388 0.000 1.017 162 F HN 0.535 nan 8.300 nan 0.000 0.475 163 A N -1.810 121.020 122.820 0.017 0.000 2.605 163 A HA 0.430 4.749 4.320 -0.002 0.000 0.294 163 A C -1.868 175.597 177.584 -0.197 0.000 1.062 163 A CA -0.733 51.300 52.037 -0.006 0.000 0.682 163 A CB -0.267 19.008 19.000 0.459 0.000 1.278 163 A HN 0.250 nan 8.150 nan 0.000 0.410 164 W N 0.615 121.961 121.300 0.076 0.000 2.313 164 W HA 0.580 5.238 4.660 -0.003 0.000 0.328 164 W C 0.637 177.139 176.519 -0.028 0.000 1.197 164 W CA 0.116 57.439 57.345 -0.036 0.000 1.235 164 W CB 0.972 30.497 29.460 0.110 0.000 1.158 164 W HN 0.796 nan 8.180 nan 0.000 0.578 165 E N 2.494 122.750 120.200 0.093 0.000 2.224 165 E HA 0.210 4.559 4.350 -0.002 0.000 0.265 165 E C 0.434 177.149 176.600 0.192 0.000 0.878 165 E CA -0.484 56.000 56.400 0.140 0.000 0.759 165 E CB 1.282 31.083 29.700 0.168 0.000 1.164 165 E HN 0.540 nan 8.360 nan 0.000 0.414 166 L N 2.575 124.001 121.223 0.339 0.000 2.083 166 L HA 0.160 4.499 4.340 -0.002 0.000 0.209 166 L C 1.179 178.418 176.870 0.614 0.000 1.083 166 L CA 1.242 56.407 54.840 0.541 0.000 0.752 166 L CB -0.414 41.873 42.059 0.381 0.000 0.899 166 L HN 0.614 nan 8.230 nan 0.000 0.433 167 G N -1.127 107.927 108.800 0.423 0.000 2.559 167 G HA2 0.223 4.182 3.960 -0.002 0.000 0.291 167 G HA3 0.223 4.182 3.960 -0.002 0.000 0.291 167 G C -1.820 173.189 174.900 0.182 0.000 1.424 167 G CA -0.612 44.657 45.100 0.282 0.000 0.786 167 G HN -0.028 nan 8.290 nan 0.000 0.485 168 N N 0.490 119.217 118.700 0.045 0.000 2.462 168 N HA 0.342 5.081 4.740 -0.002 0.000 0.242 168 N C 0.161 175.707 175.510 0.060 0.000 1.010 168 N CA -0.048 53.065 53.050 0.105 0.000 0.939 168 N CB 0.085 38.562 38.487 -0.017 0.000 1.127 168 N HN 0.638 nan 8.380 nan 0.000 0.509 169 E N 0.613 120.896 120.200 0.138 0.000 2.340 169 E HA -0.152 4.196 4.350 -0.002 0.000 0.240 169 E C -2.186 174.378 176.600 -0.059 0.000 1.154 169 E CA 0.022 56.478 56.400 0.093 0.000 0.717 169 E CB -1.295 28.607 29.700 0.337 0.000 1.250 169 E HN 0.624 nan 8.360 nan 0.000 0.386 170 P HA -0.029 nan 4.420 nan 0.000 0.262 170 P C -0.145 177.124 177.300 -0.053 0.000 1.182 170 P CA 0.964 64.022 63.100 -0.069 0.000 0.761 170 P CB 0.556 32.304 31.700 0.081 0.000 0.795 171 R N 2.037 122.474 120.500 -0.107 0.000 2.837 171 R HA 0.641 4.980 4.340 -0.002 0.000 0.271 171 R C -1.086 175.201 176.300 -0.021 0.000 0.993 171 R CA -0.734 55.332 56.100 -0.058 0.000 0.931 171 R CB 2.053 32.325 30.300 -0.047 0.000 1.206 171 R HN 0.448 nan 8.270 nan 0.000 0.474 172 C N 2.337 121.621 119.300 -0.026 0.000 2.978 172 C HA 0.249 4.708 4.460 -0.002 0.000 0.274 172 C C -0.323 174.681 174.990 0.024 0.000 1.087 172 C CA -0.780 58.240 59.018 0.003 0.000 1.453 172 C CB -0.539 27.132 27.740 -0.115 0.000 1.838 172 C HN 0.784 nan 8.230 nan 0.000 0.470 173 N N 2.101 120.829 118.700 0.046 0.000 2.434 173 N HA 0.186 4.925 4.740 -0.002 0.000 0.268 173 N C 1.287 176.835 175.510 0.064 0.000 1.256 173 N CA 1.870 54.961 53.050 0.069 0.000 0.914 173 N CB 0.624 39.159 38.487 0.081 0.000 1.088 173 N HN 1.196 nan 8.380 nan 0.000 0.478 174 G N 2.665 111.509 108.800 0.073 0.000 2.184 174 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.264 174 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.264 174 G C 0.378 175.306 174.900 0.046 0.000 0.975 174 G CA 0.404 45.543 45.100 0.064 0.000 0.642 174 G HN 0.679 nan 8.290 nan 0.000 0.536 175 C N 0.521 119.842 119.300 0.034 0.000 2.500 175 C HA 0.725 5.184 4.460 -0.002 0.000 0.367 175 C C 1.662 176.658 174.990 0.011 0.000 1.283 175 C CA 0.242 59.269 59.018 0.016 0.000 2.456 175 C CB 1.200 28.934 27.740 -0.009 0.000 2.457 175 C HN 0.801 nan 8.230 nan 0.000 0.632 176 S N 0.586 116.286 115.700 0.000 0.000 2.568 176 S HA 0.038 4.507 4.470 -0.002 0.000 0.282 176 S C 1.464 176.056 174.600 -0.013 0.000 1.338 176 S CA 0.397 58.594 58.200 -0.006 0.000 1.045 176 S CB 0.595 63.788 63.200 -0.012 0.000 0.873 176 S HN 0.973 nan 8.310 nan 0.000 0.516 177 T N 1.001 115.552 114.554 -0.006 0.000 3.007 177 T HA -0.090 4.259 4.350 -0.002 0.000 0.270 177 T C 1.199 175.891 174.700 -0.013 0.000 1.107 177 T CA 1.439 63.541 62.100 0.003 0.000 1.118 177 T CB -0.456 68.432 68.868 0.034 0.000 0.889 177 T HN 0.696 nan 8.240 nan 0.000 0.506 178 D N 0.706 121.095 120.400 -0.018 0.000 2.310 178 D HA -0.034 4.605 4.640 -0.002 0.000 0.212 178 D C 1.915 178.204 176.300 -0.018 0.000 0.965 178 D CA 0.339 54.331 54.000 -0.013 0.000 0.879 178 D CB -0.207 40.586 40.800 -0.012 0.000 0.921 178 D HN 0.314 nan 8.370 nan 0.000 0.510 179 V N 0.352 120.237 119.914 -0.049 0.000 2.261 179 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 179 V C 2.485 178.512 176.094 -0.110 0.000 1.047 179 V CA 1.369 63.621 62.300 -0.080 0.000 1.015 179 V CB -0.381 31.365 31.823 -0.128 0.000 0.642 179 V HN 0.296 nan 8.190 nan 0.000 0.446 180 I N -0.385 120.069 120.570 -0.193 0.000 2.315 180 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 180 I C 2.347 178.523 176.117 0.099 0.000 1.117 180 I CA 0.972 62.210 61.300 -0.104 0.000 1.404 180 I CB -0.293 37.601 38.000 -0.177 0.000 1.071 180 I HN 0.153 nan 8.210 nan 0.000 0.419 181 V N 0.416 120.359 119.914 0.049 0.000 2.255 181 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 181 V C 2.507 178.642 176.094 0.068 0.000 1.051 181 V CA 1.680 64.013 62.300 0.056 0.000 1.018 181 V CB -0.673 31.165 31.823 0.025 0.000 0.641 181 V HN 0.442 nan 8.190 nan 0.000 0.445 182 Q N -1.446 118.394 119.800 0.067 0.000 2.119 182 Q HA -0.235 4.104 4.340 -0.002 0.000 0.201 182 Q C 1.879 177.946 176.000 0.111 0.000 0.972 182 Q CA 2.009 57.851 55.803 0.066 0.000 0.847 182 Q CB -0.582 28.187 28.738 0.051 0.000 0.903 182 Q HN 0.858 nan 8.270 nan 0.000 0.433 183 W N 1.384 122.674 121.300 -0.016 0.000 2.355 183 W HA -0.139 4.521 4.660 -0.000 0.000 0.309 183 W C 2.246 178.801 176.519 0.060 0.000 1.206 183 W CA 2.358 59.717 57.345 0.023 0.000 1.284 183 W CB -0.423 29.078 29.460 0.070 0.000 1.145 183 W HN 0.102 nan 8.180 nan 0.000 0.502 184 A N -0.182 122.674 122.820 0.059 0.000 1.930 184 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 184 A C 1.892 179.387 177.584 -0.148 0.000 1.175 184 A CA 2.282 54.209 52.037 -0.182 0.000 0.627 184 A CB -1.337 17.709 19.000 0.076 0.000 0.815 184 A HN 0.338 nan 8.150 nan 0.000 0.443 185 T N -0.643 113.875 114.554 -0.061 0.000 2.708 185 T HA -0.142 4.207 4.350 -0.002 0.000 0.266 185 T C 2.298 176.956 174.700 -0.069 0.000 1.037 185 T CA 1.796 63.868 62.100 -0.047 0.000 1.146 185 T CB -0.341 68.517 68.868 -0.017 0.000 0.865 185 T HN 0.516 nan 8.240 nan 0.000 0.435 186 S N 0.177 115.822 115.700 -0.091 0.000 2.368 186 S HA -0.086 4.383 4.470 -0.002 0.000 0.224 186 S C 2.156 176.689 174.600 -0.112 0.000 1.029 186 S CA 1.004 59.149 58.200 -0.091 0.000 0.988 186 S CB -0.443 62.704 63.200 -0.088 0.000 0.838 186 S HN 0.282 nan 8.310 nan 0.000 0.462 187 V N 2.184 121.957 119.914 -0.236 0.000 2.358 187 V HA -0.097 4.022 4.120 -0.002 0.000 0.246 187 V C 2.725 178.779 176.094 -0.066 0.000 1.047 187 V CA 1.911 64.095 62.300 -0.195 0.000 1.035 187 V CB -0.901 30.646 31.823 -0.459 0.000 0.658 187 V HN 0.751 nan 8.190 nan 0.000 0.452 188 S N -0.516 115.133 115.700 -0.085 0.000 2.402 188 S HA -0.249 4.220 4.470 -0.002 0.000 0.229 188 S C 1.889 176.493 174.600 0.008 0.000 1.021 188 S CA 1.251 59.445 58.200 -0.009 0.000 0.974 188 S CB -0.418 62.778 63.200 -0.007 0.000 0.800 188 S HN 0.651 nan 8.310 nan 0.000 0.484 189 Q N -0.313 119.487 119.800 0.001 0.000 2.084 189 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 189 Q C 1.980 178.005 176.000 0.041 0.000 0.978 189 Q CA 1.790 57.602 55.803 0.015 0.000 0.844 189 Q CB -0.379 28.365 28.738 0.010 0.000 0.898 189 Q HN 0.750 nan 8.270 nan 0.000 0.426 190 Y N 0.696 120.945 120.300 -0.084 0.000 2.145 190 Y HA -0.233 4.316 4.550 -0.002 0.000 0.286 190 Y C 2.025 177.860 175.900 -0.109 0.000 1.145 190 Y CA 1.155 59.194 58.100 -0.103 0.000 1.148 190 Y CB -0.366 38.016 38.460 -0.130 0.000 0.981 190 Y HN -0.149 nan 8.280 nan 0.000 0.507 191 V N 0.904 120.714 119.914 -0.173 0.000 2.332 191 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 191 V C 2.297 178.299 176.094 -0.153 0.000 1.055 191 V CA 2.353 64.509 62.300 -0.239 0.000 1.038 191 V CB -0.632 31.171 31.823 -0.033 0.000 0.651 191 V HN 0.334 nan 8.190 nan 0.000 0.450 192 K N 0.774 121.140 120.400 -0.057 0.000 2.209 192 K HA -0.141 4.178 4.320 -0.002 0.000 0.204 192 K C 2.335 178.890 176.600 -0.075 0.000 1.048 192 K CA 1.620 57.891 56.287 -0.027 0.000 0.940 192 K CB -0.314 32.188 32.500 0.002 0.000 0.729 192 K HN 0.656 nan 8.250 nan 0.000 0.451 193 S N 0.641 116.269 115.700 -0.120 0.000 2.481 193 S HA -0.026 4.443 4.470 -0.002 0.000 0.231 193 S C 1.777 176.271 174.600 -0.177 0.000 0.996 193 S CA 0.599 58.726 58.200 -0.122 0.000 0.942 193 S CB -0.172 62.978 63.200 -0.083 0.000 0.768 193 S HN 0.215 nan 8.310 nan 0.000 0.520 194 L N 0.357 121.423 121.223 -0.261 0.000 2.513 194 L HA 0.399 4.738 4.340 -0.002 0.000 0.222 194 L C 0.069 176.855 176.870 -0.139 0.000 1.096 194 L CA 0.201 54.885 54.840 -0.261 0.000 0.857 194 L CB 0.134 41.933 42.059 -0.433 0.000 1.026 194 L HN 0.288 nan 8.230 nan 0.000 0.469 195 D N -0.794 119.559 120.400 -0.077 0.000 2.548 195 D HA 0.053 4.692 4.640 -0.002 0.000 0.214 195 D C 0.246 176.536 176.300 -0.017 0.000 1.345 195 D CA -0.031 53.973 54.000 0.007 0.000 0.945 195 D CB 1.367 42.290 40.800 0.206 0.000 1.499 195 D HN -0.054 nan 8.370 nan 0.000 0.579 196 S N 2.472 118.115 115.700 -0.094 0.000 2.556 196 S HA 0.099 4.568 4.470 -0.002 0.000 0.216 196 S C 0.870 175.329 174.600 -0.235 0.000 0.970 196 S CA -0.228 57.901 58.200 -0.118 0.000 0.912 196 S CB 0.020 63.161 63.200 -0.098 0.000 0.790 196 S HN 0.369 nan 8.310 nan 0.000 0.504 197 N N 1.285 119.723 118.700 -0.438 0.000 2.409 197 N HA 0.120 4.859 4.740 -0.002 0.000 0.174 197 N C -0.190 174.867 175.510 -0.756 0.000 1.037 197 N CA 0.574 53.087 53.050 -0.894 0.000 0.898 197 N CB -0.007 37.401 38.487 -1.798 0.000 1.010 197 N HN 0.623 nan 8.380 nan 0.000 0.445 198 H N -0.626 118.334 119.070 -0.183 0.000 2.616 198 H HA 0.429 4.984 4.556 -0.001 0.000 0.353 198 H C 0.073 175.406 175.328 0.009 0.000 1.170 198 H CA -0.845 55.145 56.048 -0.098 0.000 1.212 198 H CB 1.783 31.468 29.762 -0.128 0.000 1.653 198 H HN -0.181 nan 8.280 nan 0.000 0.537 199 L N 1.412 122.735 121.223 0.166 0.000 2.453 199 L HA 0.348 4.687 4.340 -0.002 0.000 0.261 199 L C -0.513 176.499 176.870 0.237 0.000 1.179 199 L CA -0.523 54.446 54.840 0.214 0.000 0.813 199 L CB 0.582 42.830 42.059 0.315 0.000 1.110 199 L HN 0.266 nan 8.230 nan 0.000 0.466 200 V N 0.373 120.406 119.914 0.198 0.000 2.760 200 V HA 0.578 4.697 4.120 -0.002 0.000 0.309 200 V C -0.261 175.795 176.094 -0.063 0.000 1.077 200 V CA -0.469 61.922 62.300 0.152 0.000 0.910 200 V CB 2.010 33.940 31.823 0.178 0.000 1.008 200 V HN 0.850 nan 8.190 nan 0.000 0.424 201 T N 2.092 116.580 114.554 -0.110 0.000 2.864 201 T HA 0.509 4.858 4.350 -0.002 0.000 0.299 201 T C 0.108 174.801 174.700 -0.012 0.000 1.166 201 T CA -0.265 61.672 62.100 -0.272 0.000 1.007 201 T CB 1.773 70.186 68.868 -0.759 0.000 1.219 201 T HN 0.454 nan 8.240 nan 0.000 0.506 202 L N 2.702 123.948 121.223 0.039 0.000 2.102 202 L HA 0.454 4.793 4.340 -0.002 0.000 0.202 202 L C 1.900 178.904 176.870 0.223 0.000 1.076 202 L CA 2.631 57.565 54.840 0.157 0.000 0.761 202 L CB -0.788 41.366 42.059 0.159 0.000 0.921 202 L HN 1.129 nan 8.230 nan 0.000 0.444 203 G N -0.522 108.412 108.800 0.224 0.000 2.159 203 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.227 203 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.227 203 G C -0.011 175.003 174.900 0.189 0.000 0.986 203 G CA 0.311 45.571 45.100 0.266 0.000 0.651 203 G HN 0.651 nan 8.290 nan 0.000 0.523 204 D N 0.226 120.732 120.400 0.176 0.000 2.360 204 D HA 0.215 4.854 4.640 -0.002 0.000 0.242 204 D C 1.001 177.296 176.300 -0.008 0.000 1.184 204 D CA 0.086 54.159 54.000 0.121 0.000 0.930 204 D CB 0.740 41.668 40.800 0.213 0.000 1.161 204 D HN 0.343 nan 8.370 nan 0.000 0.447 205 E N -0.686 119.522 120.200 0.014 0.000 2.358 205 E HA 0.120 4.469 4.350 -0.002 0.000 0.195 205 E C 1.122 177.935 176.600 0.355 0.000 1.010 205 E CA 0.591 57.063 56.400 0.119 0.000 0.856 205 E CB -0.128 29.766 29.700 0.323 0.000 0.795 205 E HN 0.803 nan 8.360 nan 0.000 0.504 206 G N 0.925 109.909 108.800 0.307 0.000 2.144 206 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 206 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 206 G C 0.127 175.155 174.900 0.212 0.000 0.988 206 G CA -0.251 44.966 45.100 0.196 0.000 0.659 206 G HN 0.102 nan 8.290 nan 0.000 0.522 207 L N 0.318 121.673 121.223 0.221 0.000 2.461 207 L HA 0.481 4.820 4.340 -0.002 0.000 0.272 207 L C 1.375 178.247 176.870 0.003 0.000 1.197 207 L CA 0.845 55.741 54.840 0.093 0.000 0.836 207 L CB 0.618 42.653 42.059 -0.040 0.000 1.105 207 L HN 1.240 nan 8.230 nan 0.000 0.477 208 G N 2.981 111.662 108.800 -0.198 0.000 2.830 208 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.298 208 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.298 208 G C -1.346 173.403 174.900 -0.252 0.000 1.031 208 G CA -0.675 44.098 45.100 -0.545 0.000 1.179 208 G HN 0.504 nan 8.290 nan 0.000 0.527 209 L N 1.284 122.375 121.223 -0.219 0.000 2.614 209 L HA 0.754 5.093 4.340 -0.002 0.000 0.264 209 L C 0.741 177.622 176.870 0.018 0.000 0.940 209 L CA 0.095 54.925 54.840 -0.017 0.000 0.903 209 L CB 1.802 43.741 42.059 -0.199 0.000 1.306 209 L HN 0.295 nan 8.230 nan 0.000 0.410 210 S N 0.389 116.129 115.700 0.067 0.000 2.603 210 S HA -0.037 4.432 4.470 -0.002 0.000 0.220 210 S C 1.295 175.838 174.600 -0.094 0.000 0.967 210 S CA 0.890 59.110 58.200 0.034 0.000 0.920 210 S CB -0.233 63.032 63.200 0.108 0.000 0.773 210 S HN 0.860 nan 8.310 nan 0.000 0.529 211 T N -0.708 113.747 114.554 -0.165 0.000 3.129 211 T HA 0.298 4.647 4.350 -0.002 0.000 0.251 211 T C 1.030 175.511 174.700 -0.365 0.000 1.117 211 T CA 0.115 62.088 62.100 -0.211 0.000 1.034 211 T CB 0.152 68.917 68.868 -0.172 0.000 0.968 211 T HN 0.238 nan 8.240 nan 0.000 0.526 212 G N 1.818 110.206 108.800 -0.687 0.000 2.531 212 G HA2 0.372 4.331 3.960 -0.002 0.000 0.253 212 G HA3 0.372 4.331 3.960 -0.002 0.000 0.253 212 G C 0.324 174.831 174.900 -0.654 0.000 1.439 212 G CA 0.090 44.460 45.100 -1.217 0.000 1.056 212 G HN 0.377 nan 8.290 nan 0.000 0.555 213 D N -2.402 117.712 120.400 -0.476 0.000 2.349 213 D HA 0.217 4.855 4.640 -0.002 0.000 0.214 213 D C 1.499 177.836 176.300 0.061 0.000 1.063 213 D CA 0.728 54.701 54.000 -0.045 0.000 0.847 213 D CB -0.003 40.901 40.800 0.172 0.000 0.933 213 D HN 1.126 nan 8.370 nan 0.000 0.513 214 G N -0.044 108.784 108.800 0.046 0.000 2.176 214 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.253 214 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.253 214 G C 0.636 175.675 174.900 0.233 0.000 0.979 214 G CA 0.231 45.412 45.100 0.136 0.000 0.641 214 G HN 0.820 nan 8.290 nan 0.000 0.530 215 A N -0.767 122.278 122.820 0.375 0.000 2.492 215 A HA 0.490 4.809 4.320 -0.002 0.000 0.236 215 A C 1.064 178.769 177.584 0.201 0.000 1.078 215 A CA 1.103 53.292 52.037 0.253 0.000 0.773 215 A CB 0.084 19.205 19.000 0.201 0.000 1.023 215 A HN 1.218 nan 8.150 nan 0.000 0.504 216 Y N 1.992 122.275 120.300 -0.029 0.000 2.139 216 Y HA -0.157 4.392 4.550 -0.001 0.000 0.282 216 Y C -0.742 175.074 175.900 -0.139 0.000 1.179 216 Y CA 2.945 60.997 58.100 -0.080 0.000 1.161 216 Y CB -1.235 37.150 38.460 -0.126 0.000 0.970 216 Y HN 0.532 nan 8.280 nan 0.000 0.511 217 P HA -0.177 nan 4.420 nan 0.000 0.219 217 P C 0.810 177.994 177.300 -0.193 0.000 1.146 217 P CA 1.749 64.543 63.100 -0.509 0.000 0.808 217 P CB -0.263 30.878 31.700 -0.932 0.000 0.779 218 Y N -0.760 119.565 120.300 0.042 0.000 2.519 218 Y HA 0.007 4.556 4.550 -0.001 0.000 0.287 218 Y C 1.791 177.485 175.900 -0.343 0.000 1.128 218 Y CA 0.564 58.651 58.100 -0.021 0.000 1.282 218 Y CB -1.238 37.278 38.460 0.093 0.000 1.027 218 Y HN -0.022 nan 8.280 nan 0.000 0.551 219 T N -2.936 111.462 114.554 -0.261 0.000 2.770 219 T HA 0.108 4.457 4.350 -0.002 0.000 0.281 219 T C -0.399 173.963 174.700 -0.564 0.000 0.981 219 T CA -0.340 61.543 62.100 -0.361 0.000 0.955 219 T CB 0.440 69.219 68.868 -0.149 0.000 1.060 219 T HN 0.135 nan 8.240 nan 0.000 0.531 220 Y N -0.628 119.613 120.300 -0.099 0.000 2.631 220 Y HA 0.505 5.054 4.550 -0.001 0.000 0.361 220 Y C 1.502 177.375 175.900 -0.046 0.000 0.941 220 Y CA -0.987 57.076 58.100 -0.062 0.000 1.327 220 Y CB 0.215 38.666 38.460 -0.014 0.000 1.299 220 Y HN 0.886 nan 8.280 nan 0.000 0.578 221 G N -0.575 108.212 108.800 -0.021 0.000 3.126 221 G HA2 0.019 3.978 3.960 -0.002 0.000 0.224 221 G HA3 0.019 3.978 3.960 -0.002 0.000 0.224 221 G C 0.911 175.875 174.900 0.106 0.000 1.142 221 G CA 0.027 45.186 45.100 0.098 0.000 0.759 221 G HN 0.164 nan 8.290 nan 0.000 0.550 222 E N 0.189 120.415 120.200 0.043 0.000 2.651 222 E HA 0.219 4.568 4.350 -0.002 0.000 0.208 222 E C 1.412 178.036 176.600 0.040 0.000 0.997 222 E CA 0.136 56.572 56.400 0.061 0.000 1.020 222 E CB 0.511 30.245 29.700 0.057 0.000 1.052 222 E HN 0.319 nan 8.360 nan 0.000 0.465 223 G N 2.144 110.971 108.800 0.046 0.000 2.155 223 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.257 223 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.257 223 G C 0.514 175.430 174.900 0.027 0.000 0.983 223 G CA 0.978 46.090 45.100 0.020 0.000 0.676 223 G HN 0.362 nan 8.290 nan 0.000 0.528 224 T N -2.382 112.219 114.554 0.078 0.000 2.863 224 T HA 0.614 4.963 4.350 -0.002 0.000 0.285 224 T C -1.298 173.527 174.700 0.208 0.000 1.009 224 T CA -0.258 61.910 62.100 0.114 0.000 0.989 224 T CB 2.996 71.933 68.868 0.115 0.000 1.004 224 T HN 0.119 nan 8.240 nan 0.000 0.455 225 D N 2.114 122.645 120.400 0.218 0.000 2.440 225 D HA 0.248 4.887 4.640 -0.002 0.000 0.252 225 D C 0.286 176.725 176.300 0.231 0.000 1.180 225 D CA -0.998 53.182 54.000 0.299 0.000 0.894 225 D CB 1.018 41.952 40.800 0.223 0.000 1.111 225 D HN 0.433 nan 8.370 nan 0.000 0.544 226 F N 3.992 124.004 119.950 0.103 0.000 2.095 226 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 226 F C 2.042 177.873 175.800 0.052 0.000 1.104 226 F CA 2.122 60.163 58.000 0.068 0.000 1.232 226 F CB -0.054 38.955 39.000 0.014 0.000 0.987 226 F HN 0.482 nan 8.300 nan 0.000 0.475 227 A N 0.048 122.915 122.820 0.080 0.000 1.902 227 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 227 A C 2.267 179.808 177.584 -0.070 0.000 1.181 227 A CA 1.852 53.866 52.037 -0.038 0.000 0.623 227 A CB -0.689 18.333 19.000 0.036 0.000 0.818 227 A HN 0.454 nan 8.150 nan 0.000 0.443 228 K N -0.396 119.995 120.400 -0.016 0.000 2.057 228 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 228 K C 1.730 178.303 176.600 -0.045 0.000 1.049 228 K CA 1.384 57.659 56.287 -0.021 0.000 0.931 228 K CB -0.232 32.272 32.500 0.005 0.000 0.714 228 K HN 0.403 nan 8.250 nan 0.000 0.440 229 N N 0.615 119.280 118.700 -0.059 0.000 2.106 229 N HA -0.114 4.625 4.740 -0.002 0.000 0.188 229 N C 1.817 177.250 175.510 -0.128 0.000 1.029 229 N CA 1.118 54.130 53.050 -0.063 0.000 0.848 229 N CB -0.304 38.168 38.487 -0.025 0.000 1.007 229 N HN -0.037 nan 8.380 nan 0.000 0.423 230 V N 1.120 120.873 119.914 -0.267 0.000 2.913 230 V HA -0.134 3.985 4.120 -0.002 0.000 0.260 230 V C 1.696 177.715 176.094 -0.124 0.000 1.098 230 V CA 1.228 63.376 62.300 -0.253 0.000 1.121 230 V CB -0.671 30.908 31.823 -0.407 0.000 0.714 230 V HN 0.293 nan 8.190 nan 0.000 0.487 231 Q N -0.334 119.408 119.800 -0.096 0.000 2.403 231 Q HA 0.256 4.595 4.340 -0.002 0.000 0.203 231 Q C 0.525 176.505 176.000 -0.034 0.000 0.932 231 Q CA 0.025 55.797 55.803 -0.052 0.000 0.945 231 Q CB 0.132 28.844 28.738 -0.043 0.000 1.045 231 Q HN 0.548 nan 8.270 nan 0.000 0.511 232 I N 1.888 122.437 120.570 -0.035 0.000 2.683 232 I HA -0.143 4.026 4.170 -0.002 0.000 0.286 232 I C 1.128 177.237 176.117 -0.013 0.000 1.175 232 I CA 0.389 61.677 61.300 -0.020 0.000 1.429 232 I CB 0.686 38.676 38.000 -0.017 0.000 1.371 232 I HN 0.116 nan 8.210 nan 0.000 0.569 233 K N 3.072 123.468 120.400 -0.008 0.000 2.147 233 K HA -0.106 4.213 4.320 -0.002 0.000 0.205 233 K C 1.484 178.087 176.600 0.005 0.000 1.049 233 K CA 1.488 57.774 56.287 -0.002 0.000 0.936 233 K CB -0.064 32.435 32.500 -0.002 0.000 0.722 233 K HN 0.731 nan 8.250 nan 0.000 0.446 234 S N 0.397 116.098 115.700 0.003 0.000 2.634 234 S HA 0.196 4.665 4.470 -0.002 0.000 0.221 234 S C 0.331 174.940 174.600 0.016 0.000 0.952 234 S CA -0.317 57.890 58.200 0.011 0.000 0.930 234 S CB -0.183 63.021 63.200 0.007 0.000 0.780 234 S HN 0.047 nan 8.310 nan 0.000 0.498 235 L N 1.453 122.679 121.223 0.005 0.000 2.329 235 L HA 0.506 4.845 4.340 -0.002 0.000 0.279 235 L C 0.134 177.009 176.870 0.009 0.000 1.014 235 L CA -0.605 54.228 54.840 -0.011 0.000 0.814 235 L CB 1.526 43.563 42.059 -0.036 0.000 1.257 235 L HN 0.018 nan 8.230 nan 0.000 0.424 236 D N 1.887 122.300 120.400 0.021 0.000 2.388 236 D HA 0.129 4.768 4.640 -0.002 0.000 0.208 236 D C -0.302 176.164 176.300 0.277 0.000 1.035 236 D CA 0.876 54.965 54.000 0.147 0.000 0.875 236 D CB 0.771 41.716 40.800 0.241 0.000 0.984 236 D HN 0.311 nan 8.370 nan 0.000 0.508 237 F N -1.168 118.893 119.950 0.185 0.000 2.693 237 F HA 0.639 5.164 4.527 -0.002 0.000 0.309 237 F C -0.272 175.671 175.800 0.238 0.000 1.129 237 F CA -1.593 56.545 58.000 0.230 0.000 0.948 237 F CB 0.902 40.143 39.000 0.401 0.000 1.315 237 F HN -0.216 nan 8.300 nan 0.000 0.447 238 G N 0.348 109.413 108.800 0.441 0.000 2.425 238 G HA2 0.555 4.514 3.960 -0.002 0.000 0.302 238 G HA3 0.555 4.514 3.960 -0.002 0.000 0.302 238 G C -0.981 174.284 174.900 0.610 0.000 1.159 238 G CA -0.285 45.056 45.100 0.401 0.000 0.865 238 G HN 1.033 nan 8.290 nan 0.000 0.515 239 T N -1.456 113.436 114.554 0.564 0.000 2.887 239 T HA 0.774 5.123 4.350 -0.002 0.000 0.288 239 T C -0.691 174.375 174.700 0.609 0.000 1.021 239 T CA -0.771 61.652 62.100 0.538 0.000 1.000 239 T CB 1.663 70.792 68.868 0.434 0.000 1.034 239 T HN 1.028 nan 8.240 nan 0.000 0.467 240 F N -1.361 118.830 119.950 0.402 0.000 2.654 240 F HA 0.710 5.236 4.527 -0.002 0.000 0.308 240 F C -0.811 175.349 175.800 0.600 0.000 1.108 240 F CA -1.266 56.898 58.000 0.274 0.000 0.957 240 F CB 1.100 39.934 39.000 -0.276 0.000 1.309 240 F HN 0.764 nan 8.300 nan 0.000 0.446 241 H N 0.911 120.336 119.070 0.591 0.000 2.693 241 H HA 0.836 5.391 4.556 -0.002 0.000 0.348 241 H C -1.656 173.983 175.328 0.519 0.000 1.222 241 H CA -1.427 54.903 56.048 0.470 0.000 1.270 241 H CB 2.715 32.731 29.762 0.424 0.000 1.798 241 H HN 0.681 nan 8.280 nan 0.000 0.592 242 L N 1.683 122.976 121.223 0.117 0.000 2.661 242 L HA 0.241 4.580 4.340 -0.002 0.000 0.263 242 L C -2.163 174.192 176.870 -0.858 0.000 0.956 242 L CA -0.301 54.332 54.840 -0.345 0.000 0.918 242 L CB 0.779 42.795 42.059 -0.072 0.000 1.280 242 L HN 0.563 nan 8.230 nan 0.000 0.416 243 Y N 6.507 126.041 120.300 -1.277 0.000 2.544 243 Y HA 0.395 4.946 4.550 0.001 0.000 0.347 243 Y C -2.019 173.362 175.900 -0.864 0.000 1.089 243 Y CA -1.492 56.076 58.100 -0.887 0.000 1.230 243 Y CB 1.055 38.995 38.460 -0.867 0.000 1.101 243 Y HN 0.476 nan 8.280 nan 0.000 0.641 244 P HA -0.152 nan 4.420 nan 0.000 0.216 244 P C 0.961 178.204 177.300 -0.095 0.000 1.150 244 P CA 1.641 64.676 63.100 -0.107 0.000 0.837 244 P CB 0.540 32.276 31.700 0.060 0.000 0.786 245 D N -1.398 119.000 120.400 -0.002 0.000 2.312 245 D HA -0.020 4.619 4.640 -0.002 0.000 0.211 245 D C 1.578 177.875 176.300 -0.005 0.000 0.964 245 D CA 0.964 54.966 54.000 0.004 0.000 0.877 245 D CB -0.145 40.731 40.800 0.126 0.000 0.924 245 D HN 0.176 nan 8.370 nan 0.000 0.515 246 S N -0.578 115.098 115.700 -0.039 0.000 2.492 246 S HA -0.008 4.461 4.470 -0.002 0.000 0.218 246 S C 1.132 175.829 174.600 0.163 0.000 1.016 246 S CA -0.211 57.986 58.200 -0.005 0.000 0.916 246 S CB 0.203 63.347 63.200 -0.094 0.000 0.791 246 S HN 0.316 nan 8.310 nan 0.000 0.513 247 W N 1.340 122.581 121.300 -0.099 0.000 3.211 247 W HA 0.445 5.103 4.660 -0.003 0.000 0.292 247 W C 1.563 177.947 176.519 -0.225 0.000 1.268 247 W CA -0.253 56.994 57.345 -0.163 0.000 1.702 247 W CB -1.067 28.248 29.460 -0.241 0.000 1.092 247 W HN 0.393 nan 8.180 nan 0.000 0.643 248 G N 1.081 109.875 108.800 -0.011 0.000 2.143 248 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.248 248 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.248 248 G C 0.400 175.179 174.900 -0.202 0.000 0.991 248 G CA 0.756 45.795 45.100 -0.101 0.000 0.689 248 G HN 0.282 nan 8.290 nan 0.000 0.522 249 T N -1.702 112.673 114.554 -0.300 0.000 2.948 249 T HA 0.669 5.018 4.350 -0.002 0.000 0.285 249 T C 0.314 174.850 174.700 -0.273 0.000 1.019 249 T CA -0.055 61.775 62.100 -0.450 0.000 1.013 249 T CB 1.870 70.089 68.868 -1.081 0.000 1.117 249 T HN 0.767 nan 8.240 nan 0.000 0.533 250 N N -0.515 118.091 118.700 -0.156 0.000 2.413 250 N HA 0.218 4.957 4.740 -0.002 0.000 0.266 250 N C 0.319 175.883 175.510 0.091 0.000 1.238 250 N CA -0.781 52.211 53.050 -0.097 0.000 0.972 250 N CB -0.110 38.383 38.487 0.010 0.000 1.210 250 N HN 0.585 nan 8.380 nan 0.000 0.547 251 Y N -1.311 119.162 120.300 0.287 0.000 2.242 251 Y HA -0.103 4.445 4.550 -0.003 0.000 0.291 251 Y C 2.541 178.773 175.900 0.554 0.000 1.137 251 Y CA 1.809 60.181 58.100 0.454 0.000 1.181 251 Y CB -1.101 37.540 38.460 0.302 0.000 0.989 251 Y HN 0.757 nan 8.280 nan 0.000 0.527 252 T N -3.623 111.240 114.554 0.515 0.000 3.035 252 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 252 T C 1.585 176.529 174.700 0.407 0.000 1.109 252 T CA 0.748 63.106 62.100 0.430 0.000 1.119 252 T CB -0.825 68.212 68.868 0.282 0.000 0.900 252 T HN 0.584 nan 8.240 nan 0.000 0.503 253 W N 2.368 123.792 121.300 0.207 0.000 2.392 253 W HA 0.133 4.793 4.660 -0.000 0.000 0.279 253 W C 2.166 178.762 176.519 0.128 0.000 1.225 253 W CA 0.642 58.081 57.345 0.157 0.000 1.233 253 W CB -0.506 29.030 29.460 0.126 0.000 1.122 253 W HN 0.287 nan 8.180 nan 0.000 0.561 254 G N 0.868 109.814 108.800 0.243 0.000 2.462 254 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.220 254 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.220 254 G C 1.439 176.182 174.900 -0.261 0.000 1.121 254 G CA 1.223 46.184 45.100 -0.232 0.000 0.758 254 G HN 0.317 nan 8.290 nan 0.000 0.559 255 N N 1.147 119.832 118.700 -0.026 0.000 2.106 255 N HA -0.101 4.638 4.740 -0.002 0.000 0.188 255 N C 2.417 177.863 175.510 -0.108 0.000 1.029 255 N CA 1.356 54.396 53.050 -0.018 0.000 0.848 255 N CB -0.666 37.877 38.487 0.093 0.000 1.007 255 N HN 0.322 nan 8.380 nan 0.000 0.423 256 G N 0.684 109.405 108.800 -0.131 0.000 2.422 256 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 256 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 256 G C 1.284 176.059 174.900 -0.208 0.000 1.146 256 G CA 0.125 45.127 45.100 -0.164 0.000 0.769 256 G HN 0.414 nan 8.290 nan 0.000 0.547 257 W N 1.109 122.054 121.300 -0.593 0.000 2.358 257 W HA -0.103 4.557 4.660 0.000 0.000 0.303 257 W C 2.162 178.367 176.519 -0.523 0.000 1.208 257 W CA 1.059 58.032 57.345 -0.620 0.000 1.274 257 W CB -0.136 28.781 29.460 -0.904 0.000 1.138 257 W HN 0.234 nan 8.180 nan 0.000 0.515 258 I N 0.861 121.185 120.570 -0.410 0.000 2.179 258 I HA -0.379 3.790 4.170 -0.002 0.000 0.242 258 I C 2.634 178.542 176.117 -0.347 0.000 1.088 258 I CA 1.664 62.686 61.300 -0.464 0.000 1.357 258 I CB -0.756 37.040 38.000 -0.340 0.000 1.051 258 I HN 0.017 nan 8.210 nan 0.000 0.409 259 Q N 0.162 119.821 119.800 -0.235 0.000 2.050 259 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 259 Q C 2.336 178.213 176.000 -0.204 0.000 0.980 259 Q CA 2.394 58.098 55.803 -0.165 0.000 0.840 259 Q CB -0.378 28.291 28.738 -0.115 0.000 0.898 259 Q HN 0.663 nan 8.270 nan 0.000 0.424 260 T N -1.984 112.406 114.554 -0.273 0.000 2.777 260 T HA -0.188 4.161 4.350 -0.002 0.000 0.266 260 T C 1.397 175.823 174.700 -0.457 0.000 1.040 260 T CA 1.595 63.499 62.100 -0.327 0.000 1.141 260 T CB -0.472 68.201 68.868 -0.324 0.000 0.868 260 T HN 0.318 nan 8.240 nan 0.000 0.444 261 H N 1.797 120.460 119.070 -0.678 0.000 2.357 261 H HA 0.362 4.917 4.556 -0.001 0.000 0.301 261 H C 2.722 177.919 175.328 -0.219 0.000 1.082 261 H CA 1.415 57.023 56.048 -0.734 0.000 1.342 261 H CB -0.650 28.109 29.762 -1.671 0.000 1.389 261 H HN 0.532 nan 8.280 nan 0.000 0.511 262 A N 0.895 123.673 122.820 -0.069 0.000 1.908 262 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 262 A C 2.517 180.131 177.584 0.049 0.000 1.181 262 A CA 1.824 53.902 52.037 0.069 0.000 0.627 262 A CB -1.134 17.896 19.000 0.049 0.000 0.818 262 A HN 0.487 nan 8.150 nan 0.000 0.445 263 A N -0.432 122.375 122.820 -0.021 0.000 1.930 263 A HA 0.227 4.546 4.320 -0.002 0.000 0.217 263 A C 2.465 180.056 177.584 0.011 0.000 1.175 263 A CA 1.891 53.919 52.037 -0.015 0.000 0.627 263 A CB -0.872 18.095 19.000 -0.055 0.000 0.815 263 A HN 1.035 nan 8.150 nan 0.000 0.443 264 A N -1.098 121.737 122.820 0.025 0.000 1.930 264 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 264 A C 2.284 179.938 177.584 0.118 0.000 1.175 264 A CA 1.530 53.618 52.037 0.085 0.000 0.627 264 A CB -1.194 17.907 19.000 0.168 0.000 0.815 264 A HN 0.566 nan 8.150 nan 0.000 0.443 265 c N -1.355 117.361 118.600 0.194 0.000 2.436 265 c HA -0.088 4.481 4.570 -0.002 0.000 0.277 265 c C 2.525 176.672 174.090 0.094 0.000 1.241 265 c CA 1.267 57.696 56.329 0.167 0.000 1.721 265 c CB -1.308 41.360 42.510 0.264 0.000 2.043 265 c HN 0.663 nan 8.230 nan 0.000 0.472 266 L N 1.669 122.940 121.223 0.080 0.000 2.083 266 L HA -0.006 4.333 4.340 -0.002 0.000 0.209 266 L C 2.502 179.389 176.870 0.029 0.000 1.083 266 L CA 2.189 57.057 54.840 0.048 0.000 0.752 266 L CB -0.866 41.217 42.059 0.041 0.000 0.899 266 L HN 0.280 nan 8.230 nan 0.000 0.433 267 A N -0.821 122.013 122.820 0.024 0.000 2.070 267 A HA 0.015 4.334 4.320 -0.002 0.000 0.220 267 A C 2.230 179.817 177.584 0.006 0.000 1.159 267 A CA 1.355 53.398 52.037 0.010 0.000 0.656 267 A CB -0.828 18.174 19.000 0.004 0.000 0.800 267 A HN 0.510 nan 8.150 nan 0.000 0.453 268 A N -1.958 120.866 122.820 0.008 0.000 2.275 268 A HA 0.436 4.755 4.320 -0.002 0.000 0.212 268 A C 1.680 179.269 177.584 0.009 0.000 1.201 268 A CA 1.079 53.115 52.037 -0.001 0.000 0.843 268 A CB -0.734 18.254 19.000 -0.019 0.000 0.873 268 A HN 1.810 nan 8.150 nan 0.000 0.492 269 G N -0.747 108.063 108.800 0.016 0.000 2.136 269 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.242 269 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.242 269 G C 0.039 174.951 174.900 0.020 0.000 0.989 269 G CA 0.605 45.713 45.100 0.015 0.000 0.682 269 G HN 0.605 nan 8.290 nan 0.000 0.522 270 K N -0.037 120.385 120.400 0.037 0.000 2.444 270 K HA 0.629 4.948 4.320 -0.002 0.000 0.252 270 K C -2.829 173.812 176.600 0.069 0.000 0.993 270 K CA -2.188 54.131 56.287 0.053 0.000 0.847 270 K CB 2.790 35.346 32.500 0.093 0.000 1.340 270 K HN -0.009 nan 8.250 nan 0.000 0.446 271 P HA 0.261 nan 4.420 nan 0.000 0.276 271 P C -0.709 176.767 177.300 0.293 0.000 1.252 271 P CA -0.619 62.521 63.100 0.066 0.000 0.802 271 P CB 0.655 32.205 31.700 -0.251 0.000 1.035 272 c N 0.489 119.305 118.600 0.360 0.000 2.454 272 c HA 0.592 5.161 4.570 -0.002 0.000 0.336 272 c C -0.223 174.138 174.090 0.452 0.000 1.189 272 c CA -0.285 56.348 56.329 0.507 0.000 1.877 272 c CB 1.460 44.312 42.510 0.570 0.000 2.348 272 c HN 0.269 nan 8.230 nan 0.000 0.508 273 V N 3.564 123.741 119.914 0.439 0.000 2.444 273 V HA 0.304 4.423 4.120 -0.002 0.000 0.294 273 V C -0.423 175.676 176.094 0.008 0.000 1.022 273 V CA -0.428 62.007 62.300 0.224 0.000 0.850 273 V CB 1.353 33.332 31.823 0.261 0.000 0.992 273 V HN 0.714 nan 8.190 nan 0.000 0.426 274 F N 4.708 124.453 119.950 -0.341 0.000 2.566 274 F HA 0.291 4.817 4.527 -0.002 0.000 0.349 274 F C 1.260 176.963 175.800 -0.162 0.000 1.245 274 F CA -0.625 57.004 58.000 -0.617 0.000 1.169 274 F CB 0.256 39.041 39.000 -0.359 0.000 1.470 274 F HN 0.796 nan 8.300 nan 0.000 0.634 275 E N 2.581 122.784 120.200 0.006 0.000 2.299 275 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 275 E C -0.122 176.406 176.600 -0.120 0.000 0.998 275 E CA 0.400 56.812 56.400 0.020 0.000 0.851 275 E CB 0.285 30.114 29.700 0.216 0.000 0.795 275 E HN 0.664 nan 8.360 nan 0.000 0.492 276 E N -0.513 119.556 120.200 -0.219 0.000 2.343 276 E HA 0.234 4.583 4.350 -0.002 0.000 0.288 276 E C -1.861 174.536 176.600 -0.337 0.000 0.907 276 E CA -0.756 55.439 56.400 -0.342 0.000 0.792 276 E CB 1.017 30.342 29.700 -0.626 0.000 1.275 276 E HN 0.205 nan 8.360 nan 0.000 0.402 277 Y N 0.917 120.962 120.300 -0.426 0.000 2.581 277 Y HA 0.880 5.429 4.550 -0.002 0.000 0.337 277 Y C -0.453 175.273 175.900 -0.290 0.000 1.108 277 Y CA -0.763 57.035 58.100 -0.503 0.000 1.033 277 Y CB 1.693 39.973 38.460 -0.300 0.000 1.318 277 Y HN 0.549 nan 8.280 nan 0.000 0.459 278 G N 0.176 108.903 108.800 -0.122 0.000 2.632 278 G HA2 0.719 4.678 3.960 -0.002 0.000 0.292 278 G HA3 0.719 4.678 3.960 -0.002 0.000 0.292 278 G C -2.191 173.008 174.900 0.499 0.000 1.465 278 G CA -0.502 44.719 45.100 0.203 0.000 0.824 278 G HN 1.202 nan 8.290 nan 0.000 0.509 279 A N 0.266 123.399 122.820 0.522 0.000 2.355 279 A HA 0.695 5.014 4.320 -0.002 0.000 0.317 279 A C 0.635 178.434 177.584 0.358 0.000 1.094 279 A CA -0.495 51.815 52.037 0.455 0.000 0.764 279 A CB 1.728 20.708 19.000 -0.033 0.000 1.230 279 A HN 0.637 nan 8.150 nan 0.000 0.448 280 Q N 0.013 120.012 119.800 0.330 0.000 2.245 280 Q HA -0.059 4.280 4.340 -0.002 0.000 0.201 280 Q C -0.185 175.837 176.000 0.036 0.000 0.955 280 Q CA 1.020 56.867 55.803 0.073 0.000 0.870 280 Q CB 0.120 28.893 28.738 0.058 0.000 0.945 280 Q HN 0.762 nan 8.270 nan 0.000 0.461 281 Q N 0.176 120.030 119.800 0.089 0.000 2.309 281 Q HA 0.240 4.579 4.340 -0.002 0.000 0.264 281 Q C -1.085 174.855 176.000 -0.100 0.000 1.008 281 Q CA -0.349 55.469 55.803 0.025 0.000 0.853 281 Q CB 1.437 30.242 28.738 0.111 0.000 1.314 281 Q HN 0.149 nan 8.270 nan 0.000 0.448 282 N N 2.321 120.965 118.700 -0.093 0.000 2.666 282 N HA -0.208 4.531 4.740 -0.002 0.000 0.274 282 N C -2.112 173.270 175.510 -0.213 0.000 1.043 282 N CA 0.223 53.191 53.050 -0.136 0.000 0.782 282 N CB -0.316 38.093 38.487 -0.129 0.000 0.912 282 N HN 0.488 nan 8.380 nan 0.000 0.556 283 P HA -0.236 nan 4.420 nan 0.000 0.216 283 P C 1.676 178.840 177.300 -0.227 0.000 1.153 283 P CA 0.923 63.909 63.100 -0.190 0.000 0.848 283 P CB 0.002 31.651 31.700 -0.085 0.000 0.787 284 c N -0.220 118.274 118.600 -0.177 0.000 2.413 284 c HA -0.117 4.452 4.570 -0.002 0.000 0.276 284 c C 2.797 176.764 174.090 -0.204 0.000 1.236 284 c CA 2.058 58.282 56.329 -0.176 0.000 1.735 284 c CB -1.834 40.599 42.510 -0.127 0.000 2.031 284 c HN 0.225 nan 8.230 nan 0.000 0.474 285 T N 1.403 115.837 114.554 -0.199 0.000 2.708 285 T HA -0.123 4.226 4.350 -0.002 0.000 0.266 285 T C 1.598 176.123 174.700 -0.292 0.000 1.037 285 T CA 2.012 63.993 62.100 -0.199 0.000 1.146 285 T CB -0.378 68.394 68.868 -0.159 0.000 0.865 285 T HN 0.604 nan 8.240 nan 0.000 0.435 286 N N 0.746 119.187 118.700 -0.432 0.000 2.333 286 N HA 0.019 4.757 4.740 -0.002 0.000 0.178 286 N C 1.789 176.687 175.510 -1.020 0.000 1.018 286 N CA 0.712 53.366 53.050 -0.660 0.000 0.882 286 N CB -0.010 37.905 38.487 -0.953 0.000 0.984 286 N HN 0.559 nan 8.380 nan 0.000 0.434 287 E N 0.746 120.452 120.200 -0.822 0.000 2.250 287 E HA 0.160 4.509 4.350 -0.002 0.000 0.192 287 E C 1.848 178.175 176.600 -0.453 0.000 0.986 287 E CA 0.251 56.149 56.400 -0.837 0.000 0.849 287 E CB 0.111 29.607 29.700 -0.339 0.000 0.797 287 E HN 0.232 nan 8.360 nan 0.000 0.482 288 A N 2.526 125.148 122.820 -0.329 0.000 1.917 288 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 288 A C -0.281 177.213 177.584 -0.150 0.000 1.182 288 A CA 1.366 53.279 52.037 -0.207 0.000 0.633 288 A CB -1.460 17.441 19.000 -0.165 0.000 0.819 288 A HN 0.144 nan 8.150 nan 0.000 0.448 289 P HA -0.138 nan 4.420 nan 0.000 0.218 289 P C 1.026 178.394 177.300 0.114 0.000 1.149 289 P CA 0.957 64.038 63.100 -0.031 0.000 0.817 289 P CB -0.205 31.480 31.700 -0.025 0.000 0.785 290 W N 0.558 121.850 121.300 -0.013 0.000 2.358 290 W HA -0.051 4.606 4.660 -0.003 0.000 0.303 290 W C 2.257 178.777 176.519 0.002 0.000 1.208 290 W CA 0.713 58.060 57.345 0.003 0.000 1.274 290 W CB -1.843 27.637 29.460 0.034 0.000 1.138 290 W HN 0.168 nan 8.180 nan 0.000 0.515 291 Q N -0.519 119.352 119.800 0.118 0.000 2.096 291 Q HA -0.156 4.182 4.340 -0.002 0.000 0.204 291 Q C 2.031 178.054 176.000 0.038 0.000 0.982 291 Q CA 2.449 58.210 55.803 -0.070 0.000 0.850 291 Q CB -0.735 27.698 28.738 -0.509 0.000 0.901 291 Q HN 0.180 nan 8.270 nan 0.000 0.422 292 T N 0.339 114.916 114.554 0.038 0.000 2.777 292 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 292 T C 1.965 176.689 174.700 0.040 0.000 1.040 292 T CA 1.610 63.737 62.100 0.045 0.000 1.141 292 T CB -0.365 68.520 68.868 0.028 0.000 0.868 292 T HN 0.319 nan 8.240 nan 0.000 0.444 293 T N 1.498 116.092 114.554 0.067 0.000 2.684 293 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 293 T C 2.315 177.037 174.700 0.038 0.000 1.036 293 T CA 1.591 63.720 62.100 0.049 0.000 1.148 293 T CB -0.530 68.375 68.868 0.062 0.000 0.863 293 T HN 0.352 nan 8.240 nan 0.000 0.436 294 S N 0.708 116.460 115.700 0.087 0.000 2.368 294 S HA -0.084 4.385 4.470 -0.002 0.000 0.225 294 S C 2.001 176.616 174.600 0.024 0.000 1.030 294 S CA 0.953 59.240 58.200 0.146 0.000 0.999 294 S CB -0.503 62.908 63.200 0.353 0.000 0.844 294 S HN 0.325 nan 8.310 nan 0.000 0.459 295 L N 1.951 123.073 121.223 -0.168 0.000 2.079 295 L HA -0.028 4.311 4.340 -0.002 0.000 0.210 295 L C 2.169 178.855 176.870 -0.307 0.000 1.081 295 L CA 2.500 56.986 54.840 -0.589 0.000 0.752 295 L CB -1.110 40.727 42.059 -0.371 0.000 0.896 295 L HN 0.569 nan 8.230 nan 0.000 0.433 296 T N -4.505 109.976 114.554 -0.122 0.000 3.186 296 T HA 0.196 4.545 4.350 -0.002 0.000 0.257 296 T C 0.476 175.162 174.700 -0.023 0.000 1.029 296 T CA -0.140 61.921 62.100 -0.064 0.000 0.916 296 T CB -0.711 68.135 68.868 -0.037 0.000 1.041 296 T HN 0.205 nan 8.240 nan 0.000 0.562 297 T N 3.422 117.974 114.554 -0.004 0.000 2.771 297 T HA 0.454 4.803 4.350 -0.002 0.000 0.281 297 T C 0.006 174.734 174.700 0.047 0.000 0.982 297 T CA -0.897 61.215 62.100 0.020 0.000 0.978 297 T CB 1.077 69.958 68.868 0.022 0.000 0.930 297 T HN 0.123 nan 8.240 nan 0.000 0.447 298 R N 1.808 122.330 120.500 0.036 0.000 2.522 298 R HA 0.386 4.724 4.340 -0.002 0.000 0.284 298 R C 1.437 177.777 176.300 0.067 0.000 1.032 298 R CA 0.580 56.709 56.100 0.049 0.000 1.049 298 R CB -0.148 30.171 30.300 0.031 0.000 0.956 298 R HN 1.131 nan 8.270 nan 0.000 0.422 299 G N 1.393 110.247 108.800 0.089 0.000 2.238 299 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 299 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 299 G C 0.015 175.015 174.900 0.166 0.000 0.996 299 G CA -0.484 44.680 45.100 0.108 0.000 0.632 299 G HN 0.386 nan 8.290 nan 0.000 0.503 300 M N 1.846 121.564 119.600 0.198 0.000 2.108 300 M HA 0.550 5.029 4.480 -0.002 0.000 0.354 300 M C 1.508 177.991 176.300 0.304 0.000 1.229 300 M CA -0.022 55.445 55.300 0.279 0.000 1.081 300 M CB 0.671 33.466 32.600 0.324 0.000 1.606 300 M HN 0.258 nan 8.290 nan 0.000 0.467 301 G N 1.711 110.648 108.800 0.229 0.000 2.796 301 G HA2 0.469 4.428 3.960 -0.002 0.000 0.210 301 G HA3 0.469 4.428 3.960 -0.002 0.000 0.210 301 G C 0.518 175.197 174.900 -0.370 0.000 1.146 301 G CA 0.372 45.584 45.100 0.187 0.000 0.779 301 G HN 0.862 nan 8.290 nan 0.000 0.535 302 G N -0.422 107.944 108.800 -0.725 0.000 2.451 302 G HA2 0.482 4.441 3.960 -0.002 0.000 0.292 302 G HA3 0.482 4.441 3.960 -0.002 0.000 0.292 302 G C -2.400 172.041 174.900 -0.765 0.000 1.427 302 G CA -0.129 43.928 45.100 -1.738 0.000 0.792 302 G HN 0.402 nan 8.290 nan 0.000 0.498 303 D N -2.030 118.025 120.400 -0.574 0.000 2.753 303 D HA 0.670 5.309 4.640 -0.002 0.000 0.224 303 D C -0.660 175.638 176.300 -0.004 0.000 1.213 303 D CA -0.742 53.231 54.000 -0.045 0.000 0.833 303 D CB 1.928 42.905 40.800 0.295 0.000 1.607 303 D HN 0.480 nan 8.370 nan 0.000 0.463 304 M N 2.177 121.774 119.600 -0.005 0.000 2.090 304 M HA 0.334 4.813 4.480 -0.002 0.000 0.277 304 M C -1.134 174.917 176.300 -0.414 0.000 0.935 304 M CA -0.971 54.244 55.300 -0.141 0.000 0.966 304 M CB 1.556 34.044 32.600 -0.187 0.000 1.635 304 M HN 0.484 nan 8.290 nan 0.000 0.446 305 F N 0.732 120.333 119.950 -0.582 0.000 2.496 305 F HA 0.367 4.893 4.527 -0.003 0.000 0.344 305 F C -0.534 174.982 175.800 -0.474 0.000 1.155 305 F CA -0.491 56.880 58.000 -1.048 0.000 1.302 305 F CB 0.554 39.180 39.000 -0.624 0.000 1.159 305 F HN 0.635 nan 8.300 nan 0.000 0.595 306 W N 6.102 127.140 121.300 -0.437 0.000 2.314 306 W HA 0.429 5.086 4.660 -0.004 0.000 0.310 306 W C -1.389 175.181 176.519 0.086 0.000 1.075 306 W CA -0.576 56.651 57.345 -0.196 0.000 1.253 306 W CB 1.263 30.606 29.460 -0.195 0.000 1.238 306 W HN 0.924 nan 8.180 nan 0.000 0.440 307 Q N 4.887 124.690 119.800 0.005 0.000 2.590 307 Q HA 0.284 4.623 4.340 -0.002 0.000 0.295 307 Q C -1.179 174.788 176.000 -0.054 0.000 0.973 307 Q CA -0.936 54.608 55.803 -0.433 0.000 0.768 307 Q CB 1.850 29.924 28.738 -1.106 0.000 1.479 307 Q HN 0.487 nan 8.270 nan 0.000 0.419 308 W N 1.162 122.287 121.300 -0.291 0.000 2.190 308 W HA 0.560 5.219 4.660 -0.002 0.000 0.330 308 W C -0.592 175.970 176.519 0.072 0.000 1.299 308 W CA 0.953 58.280 57.345 -0.029 0.000 1.215 308 W CB 1.491 30.879 29.460 -0.120 0.000 1.147 308 W HN 0.867 nan 8.180 nan 0.000 0.563 309 G N 3.862 112.454 108.800 -0.345 0.000 2.524 309 G HA2 0.425 4.384 3.960 -0.002 0.000 0.310 309 G HA3 0.425 4.384 3.960 -0.002 0.000 0.310 309 G C -1.790 173.075 174.900 -0.058 0.000 1.279 309 G CA -0.310 44.552 45.100 -0.396 0.000 0.974 309 G HN 0.430 nan 8.290 nan 0.000 0.484 310 D N -1.025 119.502 120.400 0.211 0.000 2.692 310 D HA 0.672 5.311 4.640 -0.002 0.000 0.303 310 D C -0.500 175.744 176.300 -0.093 0.000 1.278 310 D CA -0.123 54.030 54.000 0.256 0.000 0.852 310 D CB 2.335 43.465 40.800 0.550 0.000 1.375 310 D HN 0.642 nan 8.370 nan 0.000 0.453 311 T N -1.847 112.588 114.554 -0.199 0.000 2.906 311 T HA 0.772 5.121 4.350 -0.002 0.000 0.295 311 T C -0.729 173.755 174.700 -0.360 0.000 1.075 311 T CA -0.574 61.237 62.100 -0.482 0.000 1.005 311 T CB 1.040 69.753 68.868 -0.258 0.000 1.136 311 T HN 0.170 nan 8.240 nan 0.000 0.498 312 F N -0.138 119.840 119.950 0.046 0.000 2.572 312 F HA 0.778 5.304 4.527 -0.003 0.000 0.342 312 F C 1.815 177.623 175.800 0.014 0.000 1.064 312 F CA -1.474 56.544 58.000 0.031 0.000 1.008 312 F CB 0.403 39.408 39.000 0.008 0.000 1.303 312 F HN 0.789 nan 8.300 nan 0.000 0.492 313 A N 0.708 123.657 122.820 0.214 0.000 2.024 313 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 313 A C 1.677 179.306 177.584 0.075 0.000 1.164 313 A CA 2.081 54.179 52.037 0.101 0.000 0.643 313 A CB -1.131 17.899 19.000 0.051 0.000 0.806 313 A HN 0.760 nan 8.150 nan 0.000 0.451 314 N N -1.376 117.381 118.700 0.095 0.000 2.398 314 N HA 0.231 4.970 4.740 -0.002 0.000 0.188 314 N C 1.033 176.573 175.510 0.049 0.000 1.122 314 N CA 1.225 54.313 53.050 0.063 0.000 0.866 314 N CB -0.328 38.197 38.487 0.064 0.000 0.970 314 N HN 0.811 nan 8.380 nan 0.000 0.462 315 G N -1.396 107.431 108.800 0.045 0.000 2.175 315 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.244 315 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.244 315 G C 0.220 175.105 174.900 -0.025 0.000 0.982 315 G CA 0.171 45.268 45.100 -0.006 0.000 0.641 315 G HN 0.812 nan 8.290 nan 0.000 0.527 316 A N 0.083 122.925 122.820 0.036 0.000 2.304 316 A HA 0.720 5.039 4.320 -0.002 0.000 0.271 316 A C 0.549 178.041 177.584 -0.153 0.000 1.091 316 A CA 0.602 52.647 52.037 0.013 0.000 0.812 316 A CB 0.424 19.513 19.000 0.149 0.000 1.056 316 A HN 1.177 nan 8.150 nan 0.000 0.489 317 Q N 0.814 120.497 119.800 -0.196 0.000 2.215 317 Q HA 0.595 4.934 4.340 -0.002 0.000 0.256 317 Q C -0.018 175.804 176.000 -0.298 0.000 0.972 317 Q CA -0.331 55.278 55.803 -0.325 0.000 0.889 317 Q CB 1.168 29.760 28.738 -0.243 0.000 1.281 317 Q HN 0.790 nan 8.270 nan 0.000 0.456 318 S N 1.803 117.220 115.700 -0.472 0.000 2.606 318 S HA 0.139 4.608 4.470 -0.002 0.000 0.257 318 S C 0.134 174.459 174.600 -0.459 0.000 1.327 318 S CA -0.625 57.212 58.200 -0.605 0.000 0.984 318 S CB 0.090 62.434 63.200 -1.426 0.000 0.941 318 S HN 0.678 nan 8.310 nan 0.000 0.576 319 N N 1.337 119.667 118.700 -0.617 0.000 2.353 319 N HA 0.246 4.985 4.740 -0.002 0.000 0.248 319 N C -0.072 175.218 175.510 -0.366 0.000 1.240 319 N CA 0.423 53.273 53.050 -0.332 0.000 0.862 319 N CB 0.298 38.678 38.487 -0.177 0.000 1.086 319 N HN 0.828 nan 8.380 nan 0.000 0.453 320 S N -0.463 115.181 115.700 -0.093 0.000 2.661 320 S HA 0.805 5.274 4.470 -0.002 0.000 0.285 320 S C -1.079 173.571 174.600 0.083 0.000 1.138 320 S CA -0.880 57.271 58.200 -0.082 0.000 0.855 320 S CB 2.513 65.710 63.200 -0.005 0.000 1.136 320 S HN 0.600 nan 8.310 nan 0.000 0.484 321 D N -1.335 119.119 120.400 0.091 0.000 2.759 321 D HA 0.489 5.128 4.640 -0.002 0.000 0.321 321 D C -2.702 173.649 176.300 0.085 0.000 1.267 321 D CA -1.312 52.791 54.000 0.171 0.000 0.933 321 D CB -0.223 40.789 40.800 0.353 0.000 1.431 321 D HN 0.271 nan 8.370 nan 0.000 0.504 322 P HA 0.008 nan 4.420 nan 0.000 0.228 322 P C 0.286 177.449 177.300 -0.227 0.000 1.151 322 P CA 1.101 64.086 63.100 -0.192 0.000 0.770 322 P CB -0.133 31.342 31.700 -0.375 0.000 0.786 323 Y N -2.031 118.366 120.300 0.162 0.000 2.458 323 Y HA 0.164 4.713 4.550 -0.001 0.000 0.256 323 Y C 1.035 176.971 175.900 0.060 0.000 1.159 323 Y CA -0.127 58.085 58.100 0.186 0.000 1.261 323 Y CB -1.009 37.705 38.460 0.424 0.000 1.119 323 Y HN -0.271 nan 8.280 nan 0.000 0.524 324 T N 1.815 116.383 114.554 0.024 0.000 2.908 324 T HA 0.151 4.500 4.350 -0.002 0.000 0.301 324 T C 0.017 174.523 174.700 -0.324 0.000 1.019 324 T CA 0.244 62.182 62.100 -0.270 0.000 1.152 324 T CB 0.663 69.134 68.868 -0.661 0.000 0.966 324 T HN -0.167 nan 8.240 nan 0.000 0.540 325 V N 4.865 124.620 119.914 -0.266 0.000 2.293 325 V HA 0.248 4.367 4.120 -0.002 0.000 0.275 325 V C -0.310 175.599 176.094 -0.309 0.000 1.021 325 V CA -1.107 61.075 62.300 -0.197 0.000 0.815 325 V CB 0.301 32.059 31.823 -0.108 0.000 1.025 325 V HN 0.853 nan 8.190 nan 0.000 0.448 326 W N 3.469 124.674 121.300 -0.157 0.000 2.253 326 W HA 0.329 4.986 4.660 -0.005 0.000 0.322 326 W C 0.384 176.712 176.519 -0.319 0.000 1.342 326 W CA -0.378 56.822 57.345 -0.242 0.000 1.218 326 W CB 0.253 29.602 29.460 -0.185 0.000 1.205 326 W HN 0.597 nan 8.180 nan 0.000 0.551 327 Y N 5.026 125.104 120.300 -0.370 0.000 2.810 327 Y HA -0.163 4.386 4.550 -0.002 0.000 0.332 327 Y C 1.105 176.664 175.900 -0.569 0.000 1.243 327 Y CA 0.780 58.525 58.100 -0.591 0.000 1.537 327 Y CB 0.113 38.327 38.460 -0.411 0.000 1.265 327 Y HN 0.686 nan 8.280 nan 0.000 0.572 328 N N 0.863 118.557 118.700 -1.676 0.000 2.965 328 N HA -0.233 4.506 4.740 -0.002 0.000 0.232 328 N C -0.191 175.029 175.510 -0.483 0.000 0.913 328 N CA 1.201 53.413 53.050 -1.397 0.000 0.981 328 N CB -1.497 36.208 38.487 -1.302 0.000 1.077 328 N HN 0.708 nan 8.380 nan 0.000 0.589 329 S N -1.687 113.901 115.700 -0.187 0.000 2.634 329 S HA 0.405 4.874 4.470 -0.002 0.000 0.261 329 S C 1.496 176.147 174.600 0.085 0.000 1.271 329 S CA 0.327 58.513 58.200 -0.023 0.000 0.985 329 S CB 1.679 64.910 63.200 0.050 0.000 0.968 329 S HN 0.191 nan 8.310 nan 0.000 0.568 330 S N 0.512 116.238 115.700 0.043 0.000 2.399 330 S HA -0.157 4.312 4.470 -0.002 0.000 0.231 330 S C 1.564 176.181 174.600 0.029 0.000 1.022 330 S CA 1.659 59.882 58.200 0.037 0.000 0.983 330 S CB -1.173 62.029 63.200 0.003 0.000 0.803 330 S HN 0.783 nan 8.310 nan 0.000 0.480 331 N N -0.942 117.773 118.700 0.025 0.000 2.354 331 N HA -0.050 4.689 4.740 -0.002 0.000 0.179 331 N C 1.342 176.835 175.510 -0.027 0.000 1.021 331 N CA 0.999 54.033 53.050 -0.027 0.000 0.887 331 N CB -0.212 38.250 38.487 -0.042 0.000 0.974 331 N HN 0.631 nan 8.380 nan 0.000 0.437 332 W N 2.441 123.652 121.300 -0.148 0.000 2.358 332 W HA -0.162 4.496 4.660 -0.003 0.000 0.303 332 W C 2.387 178.852 176.519 -0.089 0.000 1.208 332 W CA 1.172 58.432 57.345 -0.141 0.000 1.274 332 W CB -0.184 29.184 29.460 -0.153 0.000 1.138 332 W HN 0.032 nan 8.180 nan 0.000 0.515 333 Q N -0.288 119.532 119.800 0.034 0.000 2.096 333 Q HA -0.293 4.046 4.340 -0.002 0.000 0.204 333 Q C 2.340 178.209 176.000 -0.220 0.000 0.982 333 Q CA 2.289 57.993 55.803 -0.166 0.000 0.850 333 Q CB -0.854 27.902 28.738 0.031 0.000 0.901 333 Q HN 0.413 nan 8.270 nan 0.000 0.422 334 c N -0.347 118.162 118.600 -0.152 0.000 2.475 334 c HA 0.077 4.646 4.570 -0.002 0.000 0.279 334 c C 2.206 176.187 174.090 -0.183 0.000 1.322 334 c CA 0.344 56.585 56.329 -0.146 0.000 1.734 334 c CB -0.691 41.747 42.510 -0.121 0.000 2.005 334 c HN 0.606 nan 8.230 nan 0.000 0.495 335 L N -0.167 120.910 121.223 -0.244 0.000 2.664 335 L HA 0.192 4.531 4.340 -0.002 0.000 0.233 335 L C 1.688 178.381 176.870 -0.295 0.000 1.113 335 L CA 0.098 54.763 54.840 -0.292 0.000 0.896 335 L CB 0.188 42.004 42.059 -0.405 0.000 1.163 335 L HN 0.238 nan 8.230 nan 0.000 0.497 336 V N -1.098 118.615 119.914 -0.334 0.000 3.444 336 V HA -0.002 4.117 4.120 -0.002 0.000 0.210 336 V C 2.051 177.950 176.094 -0.325 0.000 1.217 336 V CA 0.328 62.473 62.300 -0.259 0.000 1.302 336 V CB 0.006 31.639 31.823 -0.318 0.000 1.341 336 V HN 0.138 nan 8.190 nan 0.000 0.522 337 K N 0.735 120.717 120.400 -0.697 0.000 2.044 337 K HA -0.246 4.073 4.320 -0.002 0.000 0.210 337 K C 1.944 178.408 176.600 -0.226 0.000 1.049 337 K CA 2.276 58.259 56.287 -0.505 0.000 0.927 337 K CB -0.200 31.873 32.500 -0.712 0.000 0.713 337 K HN 0.395 nan 8.250 nan 0.000 0.443 338 N N 0.098 118.684 118.700 -0.191 0.000 2.223 338 N HA -0.170 4.569 4.740 -0.002 0.000 0.185 338 N C 1.692 177.206 175.510 0.007 0.000 1.016 338 N CA 1.203 54.204 53.050 -0.081 0.000 0.863 338 N CB -0.483 37.959 38.487 -0.076 0.000 0.983 338 N HN 0.374 nan 8.380 nan 0.000 0.429 339 H N 0.571 119.588 119.070 -0.087 0.000 2.333 339 H HA 0.127 4.682 4.556 -0.001 0.000 0.302 339 H C 1.885 177.221 175.328 0.013 0.000 1.075 339 H CA 0.949 56.986 56.048 -0.019 0.000 1.348 339 H CB -0.324 29.448 29.762 0.017 0.000 1.393 339 H HN -0.119 nan 8.280 nan 0.000 0.509 340 V N 0.971 120.854 119.914 -0.053 0.000 2.332 340 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 340 V C 1.896 177.958 176.094 -0.054 0.000 1.055 340 V CA 2.217 64.472 62.300 -0.075 0.000 1.038 340 V CB -0.417 31.395 31.823 -0.018 0.000 0.651 340 V HN 0.486 nan 8.190 nan 0.000 0.450 341 D N 0.257 120.634 120.400 -0.039 0.000 2.178 341 D HA -0.084 4.555 4.640 -0.002 0.000 0.201 341 D C 2.140 178.428 176.300 -0.020 0.000 0.980 341 D CA 1.498 55.484 54.000 -0.023 0.000 0.842 341 D CB -0.202 40.584 40.800 -0.023 0.000 0.948 341 D HN 0.479 nan 8.370 nan 0.000 0.472 342 A N 0.176 122.983 122.820 -0.023 0.000 2.016 342 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 342 A C 2.237 179.796 177.584 -0.042 0.000 1.162 342 A CA 0.410 52.437 52.037 -0.016 0.000 0.662 342 A CB -0.391 18.623 19.000 0.023 0.000 0.812 342 A HN 0.173 nan 8.150 nan 0.000 0.450 343 I N -1.014 119.512 120.570 -0.074 0.000 2.500 343 I HA -0.037 4.132 4.170 -0.002 0.000 0.252 343 I C 0.778 176.893 176.117 -0.003 0.000 1.142 343 I CA 0.614 61.885 61.300 -0.048 0.000 1.451 343 I CB -0.063 37.912 38.000 -0.041 0.000 1.093 343 I HN 0.274 nan 8.210 nan 0.000 0.430 344 N N 0.000 118.698 118.700 -0.004 0.000 1.763 344 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 344 N CA 0.000 53.056 53.050 0.010 0.000 0.885 344 N CB 0.000 38.501 38.487 0.024 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667