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 2iv7_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVAFCLYKYF PFGGLQRDFX RIASTVAARG HHVRVYTQSW EGDCPKAFEL DATA SEQUENCE IQVPVKSHTN HGRNAEYYAW VQNHLKEHPA DRVVGFNKXP GLDVYFAADV DATA SEQUENCE CYAEKVAQEK GFLYRLTSRY RHYAAFERAT FEQGKSTKLX XLTDKQIADF DATA SEQUENCE QKHYQTEPER FQILPPGIYP DRKYSEQIPN SREIYRQKNG IKEQQNLLLQ DATA SEQUENCE VGSDFGRKGV DRSIEALASL PESLRHNTLL FVVGQDKPRK FEALAEKLGV DATA SEQUENCE RSNVHFFSGR NDVSELXAAA DLLLHPAYQE AAGIVLLEAI TAGLPVLTTA DATA SEQUENCE VCGYAHYIAD ANCGTVIAEP FSQEQLNEVL RKALTQSPLR XAWAENARHY DATA SEQUENCE ADTQDLYSLP EKAADIITGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.192 176.117 0.125 0.000 1.063 2 I CA 0.000 61.425 61.300 0.208 0.000 1.566 2 I CB 0.000 38.120 38.000 0.200 0.000 1.214 3 V N 4.963 124.945 119.914 0.113 0.000 2.357 3 V HA 0.718 4.861 4.120 0.040 0.000 0.284 3 V C 0.450 176.575 176.094 0.051 0.000 1.018 3 V CA -0.485 61.822 62.300 0.012 0.000 0.841 3 V CB 1.551 33.358 31.823 -0.028 0.000 0.991 3 V HN 0.754 nan 8.190 nan 0.000 0.437 4 A N 5.420 128.250 122.820 0.017 0.000 2.301 4 A HA 0.831 5.175 4.320 0.040 0.000 0.298 4 A C -0.890 176.708 177.584 0.023 0.000 1.185 4 A CA -0.184 51.934 52.037 0.135 0.000 0.830 4 A CB 0.213 19.392 19.000 0.299 0.000 1.112 4 A HN 0.641 nan 8.150 nan 0.000 0.508 5 F N 0.996 121.051 119.950 0.176 0.000 2.458 5 F HA 0.462 5.013 4.527 0.041 0.000 0.336 5 F C 0.070 176.035 175.800 0.275 0.000 1.114 5 F CA -0.314 57.830 58.000 0.240 0.000 0.987 5 F CB 2.047 41.198 39.000 0.252 0.000 1.130 5 F HN 0.477 nan 8.300 nan 0.000 0.458 6 C N 5.315 124.878 119.300 0.437 0.000 2.340 6 C HA 0.801 5.285 4.460 0.040 0.000 0.323 6 C C -0.523 174.624 174.990 0.262 0.000 1.260 6 C CA -1.037 58.237 59.018 0.426 0.000 1.464 6 C CB 0.045 28.033 27.740 0.413 0.000 2.156 6 C HN 0.749 nan 8.230 nan 0.000 0.476 7 L N 0.966 122.252 121.223 0.105 0.000 2.445 7 L HA 0.611 4.974 4.340 0.040 0.000 0.262 7 L C -0.167 176.612 176.870 -0.150 0.000 0.974 7 L CA -0.750 54.031 54.840 -0.098 0.000 0.822 7 L CB 1.058 42.998 42.059 -0.198 0.000 1.339 7 L HN 0.454 nan 8.230 nan 0.000 0.409 8 Y N 0.995 121.194 120.300 -0.169 0.000 2.181 8 Y HA 0.107 4.681 4.550 0.039 0.000 0.288 8 Y C 0.600 176.421 175.900 -0.131 0.000 1.146 8 Y CA 0.715 58.619 58.100 -0.327 0.000 1.164 8 Y CB -0.021 38.308 38.460 -0.218 0.000 0.982 8 Y HN 0.489 nan 8.280 nan 0.000 0.515 9 K N -0.816 119.652 120.400 0.114 0.000 2.535 9 K HA 0.227 4.571 4.320 0.040 0.000 0.250 9 K C -1.948 174.692 176.600 0.066 0.000 0.948 9 K CA -0.880 55.465 56.287 0.096 0.000 0.796 9 K CB 2.253 34.795 32.500 0.071 0.000 1.216 9 K HN -0.119 nan 8.250 nan 0.000 0.432 10 Y N 4.550 124.785 120.300 -0.109 0.000 2.330 10 Y HA 0.542 5.117 4.550 0.041 0.000 0.336 10 Y C -1.023 174.733 175.900 -0.239 0.000 1.036 10 Y CA -0.684 57.187 58.100 -0.381 0.000 1.125 10 Y CB 0.669 38.486 38.460 -1.072 0.000 1.194 10 Y HN 0.578 nan 8.280 nan 0.000 0.469 11 F N 4.751 123.818 119.950 -1.472 0.000 2.668 11 F HA 0.565 5.114 4.527 0.035 0.000 0.309 11 F C -2.813 172.185 175.800 -1.336 0.000 1.117 11 F CA -2.641 54.672 58.000 -1.145 0.000 0.951 11 F CB 1.425 40.125 39.000 -0.500 0.000 1.323 11 F HN 0.154 nan 8.300 nan 0.000 0.451 12 P HA 0.073 nan 4.420 nan 0.000 0.241 12 P C -0.103 176.468 177.300 -1.216 0.000 1.191 12 P CA 0.939 63.286 63.100 -1.254 0.000 0.771 12 P CB -0.083 30.875 31.700 -1.237 0.000 0.929 13 F N -0.558 118.925 119.950 -0.779 0.000 2.850 13 F HA 0.512 5.069 4.527 0.050 0.000 0.306 13 F C 1.181 176.664 175.800 -0.528 0.000 1.162 13 F CA -0.884 56.861 58.000 -0.426 0.000 1.327 13 F CB 0.084 39.085 39.000 0.002 0.000 0.953 13 F HN -0.230 nan 8.300 nan 0.000 0.507 14 G N -0.697 107.602 108.800 -0.835 0.000 2.571 14 G HA2 0.468 4.452 3.960 0.040 0.000 0.304 14 G HA3 0.468 4.452 3.960 0.040 0.000 0.304 14 G C 0.732 175.474 174.900 -0.263 0.000 1.314 14 G CA -0.289 44.539 45.100 -0.454 0.000 0.975 14 G HN 0.211 nan 8.290 nan 0.000 0.485 15 G N 0.706 109.471 108.800 -0.059 0.000 2.404 15 G HA2 -0.156 3.828 3.960 0.040 0.000 0.215 15 G HA3 -0.156 3.828 3.960 0.040 0.000 0.215 15 G C 1.701 176.652 174.900 0.086 0.000 1.174 15 G CA 1.011 46.121 45.100 0.017 0.000 0.780 15 G HN 0.638 nan 8.290 nan 0.000 0.537 16 L N -0.096 121.211 121.223 0.140 0.000 2.013 16 L HA -0.214 4.150 4.340 0.040 0.000 0.212 16 L C 2.979 179.919 176.870 0.116 0.000 1.073 16 L CA 2.062 57.052 54.840 0.249 0.000 0.753 16 L CB -0.199 42.020 42.059 0.267 0.000 0.890 16 L HN 0.196 nan 8.230 nan 0.000 0.432 17 Q N -0.017 119.759 119.800 -0.041 0.000 2.079 17 Q HA -0.173 4.191 4.340 0.040 0.000 0.200 17 Q C 2.550 178.580 176.000 0.050 0.000 0.974 17 Q CA 2.580 58.341 55.803 -0.069 0.000 0.840 17 Q CB -0.515 27.901 28.738 -0.538 0.000 0.898 17 Q HN 0.601 nan 8.270 nan 0.000 0.430 18 R N 0.855 121.315 120.500 -0.066 0.000 2.090 18 R HA -0.099 4.265 4.340 0.040 0.000 0.228 18 R C 1.728 178.098 176.300 0.117 0.000 1.110 18 R CA 1.703 57.804 56.100 0.001 0.000 0.973 18 R CB -1.273 nan 30.300 nan 0.000 0.869 18 R HN 0.286 nan 8.270 nan 0.000 0.440 19 D N -0.352 120.093 120.400 0.076 0.000 2.097 19 D HA -0.045 4.619 4.640 0.040 0.000 0.195 19 D C 1.013 177.207 176.300 -0.177 0.000 0.989 19 D CA 0.913 54.922 54.000 0.015 0.000 0.827 19 D CB -0.583 40.217 40.800 0.001 0.000 0.966 19 D HN 0.460 nan 8.370 nan 0.000 0.456 23 I N 1.549 121.985 120.570 -0.223 0.000 2.202 23 I HA 0.012 4.206 4.170 0.040 0.000 0.242 23 I C 2.820 178.826 176.117 -0.185 0.000 1.091 23 I CA 1.924 63.164 61.300 -0.100 0.000 1.368 23 I CB -0.354 37.694 38.000 0.079 0.000 1.058 23 I HN 0.502 nan 8.210 nan 0.000 0.410 24 A N -0.073 122.394 122.820 -0.588 0.000 1.933 24 A HA -0.183 4.161 4.320 0.040 0.000 0.218 24 A C 2.465 179.869 177.584 -0.300 0.000 1.175 24 A CA 2.103 53.599 52.037 -0.900 0.000 0.628 24 A CB -0.677 17.243 19.000 -1.800 0.000 0.814 24 A HN 0.379 nan 8.150 nan 0.000 0.444 25 S N -0.501 115.121 115.700 -0.130 0.000 2.383 25 S HA -0.112 4.382 4.470 0.040 0.000 0.227 25 S C 2.021 176.607 174.600 -0.023 0.000 1.026 25 S CA 1.716 59.916 58.200 -0.000 0.000 0.981 25 S CB -0.438 62.695 63.200 -0.113 0.000 0.818 25 S HN 0.708 nan 8.310 nan 0.000 0.472 26 T N 1.975 116.498 114.554 -0.051 0.000 2.777 26 T HA -0.032 4.342 4.350 0.040 0.000 0.266 26 T C 1.953 176.685 174.700 0.053 0.000 1.040 26 T CA 1.076 63.170 62.100 -0.010 0.000 1.141 26 T CB -0.381 68.480 68.868 -0.012 0.000 0.868 26 T HN 0.178 nan 8.240 nan 0.000 0.444 27 V N 1.797 121.761 119.914 0.082 0.000 2.343 27 V HA -0.184 3.960 4.120 0.040 0.000 0.247 27 V C 2.895 179.108 176.094 0.198 0.000 1.051 27 V CA 1.759 64.164 62.300 0.175 0.000 1.036 27 V CB -1.193 30.773 31.823 0.238 0.000 0.654 27 V HN 0.530 nan 8.190 nan 0.000 0.451 28 A N -0.046 122.853 122.820 0.132 0.000 1.933 28 A HA -0.098 4.246 4.320 0.040 0.000 0.218 28 A C 2.365 179.996 177.584 0.079 0.000 1.175 28 A CA 1.962 54.078 52.037 0.131 0.000 0.628 28 A CB -0.719 18.395 19.000 0.191 0.000 0.814 28 A HN 0.591 nan 8.150 nan 0.000 0.444 29 A N -0.503 122.348 122.820 0.051 0.000 2.067 29 A HA -0.072 4.272 4.320 0.040 0.000 0.219 29 A C 2.062 179.651 177.584 0.009 0.000 1.158 29 A CA 1.093 53.138 52.037 0.012 0.000 0.661 29 A CB -0.376 18.619 19.000 -0.009 0.000 0.801 29 A HN 0.532 nan 8.150 nan 0.000 0.452 30 R N -1.314 119.209 120.500 0.039 0.000 2.313 30 R HA 0.161 4.524 4.340 0.040 0.000 0.199 30 R C 1.214 177.433 176.300 -0.136 0.000 0.958 30 R CA 0.545 56.650 56.100 0.008 0.000 1.047 30 R CB -0.079 30.294 30.300 0.121 0.000 0.955 30 R HN 0.663 nan 8.270 nan 0.000 0.481 31 G N 0.568 109.306 108.800 -0.103 0.000 2.159 31 G HA2 -0.212 3.772 3.960 0.040 0.000 0.227 31 G HA3 -0.212 3.772 3.960 0.040 0.000 0.227 31 G C -0.136 174.654 174.900 -0.184 0.000 0.986 31 G CA -0.408 44.605 45.100 -0.145 0.000 0.651 31 G HN 0.365 nan 8.290 nan 0.000 0.523 32 H N 0.184 119.297 119.070 0.071 0.000 2.505 32 H HA 0.314 4.894 4.556 0.039 0.000 0.351 32 H C 0.121 175.520 175.328 0.119 0.000 1.151 32 H CA -0.155 55.950 56.048 0.095 0.000 1.339 32 H CB 0.830 30.647 29.762 0.092 0.000 1.483 32 H HN 0.319 nan 8.280 nan 0.000 0.558 33 H N 2.365 121.546 119.070 0.185 0.000 2.800 33 H HA 0.155 4.735 4.556 0.040 0.000 0.291 33 H C -0.942 174.464 175.328 0.130 0.000 1.076 33 H CA -0.428 55.696 56.048 0.125 0.000 1.452 33 H CB 0.335 30.149 29.762 0.087 0.000 1.461 33 H HN 0.161 nan 8.280 nan 0.000 0.488 34 V N 7.677 127.351 119.914 -0.401 0.000 2.383 34 V HA 0.235 4.379 4.120 0.040 0.000 0.275 34 V C 0.512 176.307 176.094 -0.497 0.000 1.036 34 V CA -0.429 61.687 62.300 -0.306 0.000 0.889 34 V CB 1.170 32.755 31.823 -0.397 0.000 0.985 34 V HN 0.694 nan 8.190 nan 0.000 0.459 35 R N 3.998 124.372 120.500 -0.210 0.000 2.445 35 R HA 0.738 5.102 4.340 0.040 0.000 0.308 35 R C -1.664 174.558 176.300 -0.130 0.000 0.961 35 R CA -0.431 55.556 56.100 -0.189 0.000 0.862 35 R CB 1.861 32.108 30.300 -0.088 0.000 1.144 35 R HN 0.520 nan 8.270 nan 0.000 0.447 36 V N 5.302 125.090 119.914 -0.211 0.000 2.487 36 V HA 0.367 4.511 4.120 0.040 0.000 0.298 36 V C -1.204 174.814 176.094 -0.127 0.000 1.028 36 V CA -0.766 61.502 62.300 -0.053 0.000 0.860 36 V CB 1.439 33.280 31.823 0.029 0.000 0.991 36 V HN 0.664 nan 8.190 nan 0.000 0.427 37 Y N 2.423 122.821 120.300 0.163 0.000 2.331 37 Y HA 0.687 5.260 4.550 0.039 0.000 0.338 37 Y C 0.560 176.670 175.900 0.351 0.000 0.976 37 Y CA -0.224 57.986 58.100 0.185 0.000 1.137 37 Y CB 2.091 40.633 38.460 0.137 0.000 1.172 37 Y HN 0.621 nan 8.280 nan 0.000 0.478 38 T N 1.681 116.520 114.554 0.474 0.000 2.868 38 T HA 0.212 4.586 4.350 0.040 0.000 0.306 38 T C 0.421 175.336 174.700 0.358 0.000 1.224 38 T CA -0.520 61.841 62.100 0.435 0.000 1.012 38 T CB 1.629 70.703 68.868 0.343 0.000 1.221 38 T HN 0.769 nan 8.240 nan 0.000 0.499 39 Q N 0.733 120.684 119.800 0.252 0.000 2.187 39 Q HA 0.164 4.528 4.340 0.040 0.000 0.199 39 Q C 0.299 176.366 176.000 0.112 0.000 0.957 39 Q CA 0.482 56.376 55.803 0.153 0.000 0.857 39 Q CB 0.239 29.016 28.738 0.065 0.000 0.929 39 Q HN 0.690 nan 8.270 nan 0.000 0.453 40 S N -1.395 114.397 115.700 0.153 0.000 2.537 40 S HA 0.426 4.920 4.470 0.040 0.000 0.271 40 S C -2.034 172.737 174.600 0.284 0.000 1.148 40 S CA -1.021 57.282 58.200 0.171 0.000 0.868 40 S CB 1.511 64.765 63.200 0.090 0.000 1.115 40 S HN 0.316 nan 8.310 nan 0.000 0.461 41 W N 2.568 123.943 121.300 0.126 0.000 2.647 41 W HA 0.483 5.167 4.660 0.040 0.000 0.328 41 W C -1.507 175.130 176.519 0.197 0.000 1.018 41 W CA -0.419 57.055 57.345 0.214 0.000 1.245 41 W CB 1.560 31.118 29.460 0.162 0.000 1.356 41 W HN 0.943 nan 8.180 nan 0.000 0.443 42 E N 3.201 123.480 120.200 0.131 0.000 2.166 42 E HA 0.630 5.004 4.350 0.040 0.000 0.275 42 E C 0.356 177.036 176.600 0.133 0.000 0.941 42 E CA -0.174 56.315 56.400 0.148 0.000 0.784 42 E CB 1.862 31.601 29.700 0.065 0.000 1.115 42 E HN 0.678 nan 8.360 nan 0.000 0.399 43 G N 2.942 111.895 108.800 0.256 0.000 2.631 43 G HA2 -0.176 3.808 3.960 0.040 0.000 0.504 43 G HA3 -0.176 3.808 3.960 0.040 0.000 0.504 43 G C -1.084 174.075 174.900 0.432 0.000 1.306 43 G CA -1.048 44.201 45.100 0.248 0.000 0.897 43 G HN 0.527 nan 8.290 nan 0.000 0.520 44 D N -0.784 119.796 120.400 0.300 0.000 2.443 44 D HA 0.415 5.079 4.640 0.040 0.000 0.239 44 D C 0.274 176.796 176.300 0.370 0.000 1.136 44 D CA 0.605 54.748 54.000 0.239 0.000 0.879 44 D CB 1.330 42.192 40.800 0.104 0.000 1.195 44 D HN 0.776 nan 8.370 nan 0.000 0.443 45 C N 3.669 123.033 119.300 0.107 0.000 2.369 45 C HA 0.450 4.933 4.460 0.040 0.000 0.322 45 C C -2.372 172.436 174.990 -0.303 0.000 1.258 45 C CA -1.805 57.118 59.018 -0.159 0.000 1.487 45 C CB 0.205 27.490 27.740 -0.757 0.000 2.165 45 C HN 0.437 nan 8.230 nan 0.000 0.483 46 P HA 0.067 nan 4.420 nan 0.000 0.261 46 P C 0.495 177.497 177.300 -0.496 0.000 1.173 46 P CA 0.317 63.034 63.100 -0.639 0.000 0.760 46 P CB 0.501 31.419 31.700 -1.303 0.000 0.783 47 K N 2.634 122.849 120.400 -0.308 0.000 2.209 47 K HA -0.141 4.203 4.320 0.040 0.000 0.204 47 K C 1.623 178.133 176.600 -0.149 0.000 1.048 47 K CA 1.469 57.640 56.287 -0.194 0.000 0.940 47 K CB -0.611 31.810 32.500 -0.131 0.000 0.729 47 K HN 0.327 nan 8.250 nan 0.000 0.451 48 A N 1.331 124.045 122.820 -0.177 0.000 1.969 48 A HA 0.020 4.363 4.320 0.040 0.000 0.218 48 A C 0.386 178.017 177.584 0.079 0.000 1.169 48 A CA 0.471 52.480 52.037 -0.047 0.000 0.635 48 A CB -0.509 18.466 19.000 -0.042 0.000 0.810 48 A HN 0.258 nan 8.150 nan 0.000 0.445 49 F N 0.820 120.652 119.950 -0.196 0.000 2.484 49 F HA 0.264 4.814 4.527 0.039 0.000 0.360 49 F C 0.899 176.562 175.800 -0.227 0.000 1.101 49 F CA -1.371 56.479 58.000 -0.250 0.000 1.251 49 F CB 0.140 38.964 39.000 -0.293 0.000 1.132 49 F HN 0.307 nan 8.300 nan 0.000 0.570 50 E N 3.902 124.066 120.200 -0.060 0.000 2.052 50 E HA 0.260 4.633 4.350 0.040 0.000 0.283 50 E C -1.344 175.172 176.600 -0.140 0.000 1.071 50 E CA -0.709 55.663 56.400 -0.048 0.000 0.851 50 E CB 0.539 30.280 29.700 0.069 0.000 1.066 50 E HN 0.472 nan 8.360 nan 0.000 0.396 51 L N 6.564 127.687 121.223 -0.166 0.000 2.264 51 L HA 0.430 4.794 4.340 0.040 0.000 0.289 51 L C -1.064 175.702 176.870 -0.174 0.000 1.044 51 L CA -0.257 54.447 54.840 -0.226 0.000 0.807 51 L CB 0.993 42.821 42.059 -0.387 0.000 1.192 51 L HN 0.537 nan 8.230 nan 0.000 0.425 52 I N 5.289 125.755 120.570 -0.175 0.000 2.382 52 I HA 0.427 4.621 4.170 0.040 0.000 0.286 52 I C 0.330 176.415 176.117 -0.053 0.000 1.002 52 I CA -0.350 60.872 61.300 -0.130 0.000 1.135 52 I CB 1.546 39.412 38.000 -0.223 0.000 1.288 52 I HN 0.714 nan 8.210 nan 0.000 0.448 53 Q N 5.998 125.759 119.800 -0.065 0.000 2.295 53 Q HA 0.511 4.874 4.340 0.040 0.000 0.259 53 Q C -0.702 175.146 176.000 -0.254 0.000 0.976 53 Q CA -0.444 55.324 55.803 -0.059 0.000 0.923 53 Q CB 1.287 30.007 28.738 -0.030 0.000 1.185 53 Q HN 0.544 nan 8.270 nan 0.000 0.410 54 V N 5.993 125.746 119.914 -0.268 0.000 2.406 54 V HA 0.397 4.540 4.120 0.040 0.000 0.272 54 V C -1.952 173.843 176.094 -0.499 0.000 1.043 54 V CA -1.467 60.420 62.300 -0.688 0.000 0.915 54 V CB 1.406 33.009 31.823 -0.366 0.000 0.988 54 V HN 0.930 nan 8.190 nan 0.000 0.466 55 P HA 0.391 nan 4.420 nan 0.000 0.280 55 P C -0.845 176.323 177.300 -0.220 0.000 1.244 55 P CA -0.023 62.888 63.100 -0.316 0.000 0.784 55 P CB 1.641 33.205 31.700 -0.227 0.000 0.913 56 V N 0.427 120.270 119.914 -0.118 0.000 3.078 56 V HA 0.659 4.803 4.120 0.040 0.000 0.311 56 V C 0.451 176.489 176.094 -0.094 0.000 1.138 56 V CA -0.800 61.450 62.300 -0.083 0.000 1.007 56 V CB 2.339 34.122 31.823 -0.067 0.000 1.045 56 V HN 0.667 nan 8.190 nan 0.000 0.432 57 K N 0.161 120.489 120.400 -0.121 0.000 2.554 57 K HA 0.325 4.669 4.320 0.040 0.000 0.211 57 K C 0.684 177.092 176.600 -0.321 0.000 1.226 57 K CA 0.355 56.541 56.287 -0.168 0.000 1.025 57 K CB 0.879 33.306 32.500 -0.122 0.000 1.021 57 K HN 0.675 nan 8.250 nan 0.000 0.600 58 S N 0.969 116.489 115.700 -0.301 0.000 2.566 58 S HA -0.013 4.481 4.470 0.040 0.000 0.280 58 S C 0.612 174.947 174.600 -0.441 0.000 1.343 58 S CA -0.269 57.692 58.200 -0.398 0.000 1.036 58 S CB 0.265 63.282 63.200 -0.306 0.000 0.866 58 S HN 0.372 nan 8.310 nan 0.000 0.526 59 H N 1.457 120.442 119.070 -0.142 0.000 2.539 59 H HA 0.172 4.752 4.556 0.039 0.000 0.269 59 H C 0.885 176.118 175.328 -0.158 0.000 0.980 59 H CA 0.749 56.722 56.048 -0.125 0.000 1.152 59 H CB -0.445 29.263 29.762 -0.090 0.000 1.407 59 H HN 0.691 nan 8.280 nan 0.000 0.564 60 T N -2.725 111.715 114.554 -0.191 0.000 2.912 60 T HA 0.231 4.605 4.350 0.040 0.000 0.288 60 T C 0.985 175.483 174.700 -0.336 0.000 1.030 60 T CA -0.824 61.107 62.100 -0.282 0.000 1.020 60 T CB 2.079 70.606 68.868 -0.568 0.000 1.056 60 T HN -0.013 nan 8.240 nan 0.000 0.480 61 N N 0.536 119.109 118.700 -0.211 0.000 2.069 61 N HA -0.219 4.544 4.740 0.040 0.000 0.191 61 N C 2.013 177.302 175.510 -0.368 0.000 1.031 61 N CA 1.703 54.638 53.050 -0.191 0.000 0.852 61 N CB -0.385 38.099 38.487 -0.005 0.000 1.018 61 N HN 0.822 nan 8.380 nan 0.000 0.423 62 H N -0.773 118.048 119.070 -0.415 0.000 2.387 62 H HA 0.032 4.612 4.556 0.039 0.000 0.299 62 H C 2.124 176.891 175.328 -0.934 0.000 1.090 62 H CA 1.534 57.021 56.048 -0.936 0.000 1.332 62 H CB -0.841 28.336 29.762 -0.975 0.000 1.386 62 H HN 0.221 nan 8.280 nan 0.000 0.516 63 G N 1.162 109.365 108.800 -0.995 0.000 2.418 63 G HA2 -0.213 3.771 3.960 0.040 0.000 0.217 63 G HA3 -0.213 3.771 3.960 0.040 0.000 0.217 63 G C 2.027 176.676 174.900 -0.418 0.000 1.158 63 G CA 0.538 45.270 45.100 -0.614 0.000 0.771 63 G HN 0.359 nan 8.290 nan 0.000 0.545 64 R N 0.185 120.444 120.500 -0.402 0.000 2.081 64 R HA -0.048 4.316 4.340 0.040 0.000 0.235 64 R C 2.413 178.566 176.300 -0.246 0.000 1.131 64 R CA 1.244 57.183 56.100 -0.269 0.000 0.960 64 R CB -0.260 29.892 30.300 -0.246 0.000 0.856 64 R HN 0.255 nan 8.270 nan 0.000 0.436 65 N N 0.906 119.332 118.700 -0.457 0.000 2.120 65 N HA -0.130 4.633 4.740 0.040 0.000 0.188 65 N C 1.650 177.177 175.510 0.029 0.000 1.024 65 N CA 1.516 54.279 53.050 -0.478 0.000 0.852 65 N CB -0.387 37.631 38.487 -0.782 0.000 1.003 65 N HN 0.209 nan 8.380 nan 0.000 0.424 66 A N 1.318 124.041 122.820 -0.162 0.000 1.902 66 A HA -0.149 4.195 4.320 0.040 0.000 0.217 66 A C 2.095 179.852 177.584 0.287 0.000 1.181 66 A CA 1.441 53.568 52.037 0.150 0.000 0.623 66 A CB -0.567 18.397 19.000 -0.060 0.000 0.818 66 A HN 0.336 nan 8.150 nan 0.000 0.443 67 E N -1.620 118.653 120.200 0.121 0.000 2.085 67 E HA -0.241 4.132 4.350 0.040 0.000 0.194 67 E C 1.857 178.602 176.600 0.242 0.000 0.994 67 E CA 1.604 58.089 56.400 0.143 0.000 0.801 67 E CB -0.355 29.371 29.700 0.043 0.000 0.743 67 E HN 0.822 nan 8.360 nan 0.000 0.453 68 Y N 0.345 120.730 120.300 0.142 0.000 2.145 68 Y HA -0.358 4.216 4.550 0.040 0.000 0.286 68 Y C 2.303 178.379 175.900 0.292 0.000 1.145 68 Y CA 1.976 60.198 58.100 0.203 0.000 1.148 68 Y CB -0.473 38.123 38.460 0.228 0.000 0.981 68 Y HN 0.126 nan 8.280 nan 0.000 0.507 69 Y N 0.838 121.419 120.300 0.468 0.000 2.128 69 Y HA -0.288 4.285 4.550 0.039 0.000 0.284 69 Y C 2.380 178.350 175.900 0.116 0.000 1.154 69 Y CA 1.904 60.190 58.100 0.310 0.000 1.149 69 Y CB -1.081 37.664 38.460 0.476 0.000 0.976 69 Y HN 0.187 nan 8.280 nan 0.000 0.505 70 A N -0.369 122.368 122.820 -0.140 0.000 1.902 70 A HA -0.223 4.121 4.320 0.040 0.000 0.217 70 A C 2.184 179.664 177.584 -0.173 0.000 1.181 70 A CA 1.510 53.396 52.037 -0.252 0.000 0.623 70 A CB -1.740 17.277 19.000 0.028 0.000 0.818 70 A HN 0.828 nan 8.150 nan 0.000 0.443 71 W N 0.450 121.624 121.300 -0.210 0.000 2.355 71 W HA -0.176 4.510 4.660 0.042 0.000 0.309 71 W C 2.038 178.399 176.519 -0.264 0.000 1.206 71 W CA 2.236 59.475 57.345 -0.177 0.000 1.284 71 W CB -0.119 29.270 29.460 -0.118 0.000 1.145 71 W HN 0.117 nan 8.180 nan 0.000 0.502 72 V N 0.764 120.632 119.914 -0.076 0.000 2.407 72 V HA -0.323 3.820 4.120 0.040 0.000 0.248 72 V C 2.470 178.320 176.094 -0.406 0.000 1.055 72 V CA 1.845 63.905 62.300 -0.401 0.000 1.049 72 V CB -0.969 30.391 31.823 -0.772 0.000 0.662 72 V HN 0.211 nan 8.190 nan 0.000 0.455 73 Q N 0.261 119.804 119.800 -0.429 0.000 2.096 73 Q HA -0.208 4.156 4.340 0.040 0.000 0.204 73 Q C 2.096 177.928 176.000 -0.281 0.000 0.982 73 Q CA 1.989 57.571 55.803 -0.369 0.000 0.850 73 Q CB -0.649 27.795 28.738 -0.489 0.000 0.901 73 Q HN 0.766 nan 8.270 nan 0.000 0.422 74 N N -0.319 118.192 118.700 -0.315 0.000 2.166 74 N HA -0.167 4.596 4.740 0.040 0.000 0.186 74 N C 1.862 177.183 175.510 -0.315 0.000 1.019 74 N CA 0.662 53.525 53.050 -0.312 0.000 0.856 74 N CB -0.163 38.104 38.487 -0.366 0.000 0.993 74 N HN 0.310 nan 8.380 nan 0.000 0.426 75 H N 1.275 120.073 119.070 -0.455 0.000 2.357 75 H HA 0.001 4.581 4.556 0.040 0.000 0.301 75 H C 2.051 177.357 175.328 -0.037 0.000 1.082 75 H CA 1.084 56.969 56.048 -0.271 0.000 1.342 75 H CB -0.071 29.530 29.762 -0.269 0.000 1.389 75 H HN 0.185 nan 8.280 nan 0.000 0.511 76 L N 0.803 122.037 121.223 0.019 0.000 2.131 76 L HA -0.171 4.193 4.340 0.040 0.000 0.210 76 L C 2.880 179.708 176.870 -0.070 0.000 1.092 76 L CA 1.254 56.116 54.840 0.037 0.000 0.759 76 L CB -0.328 41.725 42.059 -0.010 0.000 0.903 76 L HN 0.215 nan 8.230 nan 0.000 0.435 77 K N 0.030 120.345 120.400 -0.142 0.000 2.063 77 K HA -0.202 4.142 4.320 0.040 0.000 0.208 77 K C 1.836 178.306 176.600 -0.217 0.000 1.048 77 K CA 1.435 57.626 56.287 -0.160 0.000 0.928 77 K CB 0.149 32.547 32.500 -0.169 0.000 0.713 77 K HN 0.236 nan 8.250 nan 0.000 0.442 78 E N -0.264 119.733 120.200 -0.338 0.000 2.318 78 E HA -0.034 4.340 4.350 0.040 0.000 0.193 78 E C 0.015 176.158 176.600 -0.761 0.000 0.998 78 E CA 0.862 56.925 56.400 -0.561 0.000 0.859 78 E CB 0.217 29.488 29.700 -0.714 0.000 0.812 78 E HN 0.483 nan 8.360 nan 0.000 0.492 79 H N -0.147 118.795 119.070 -0.213 0.000 2.488 79 H HA 0.282 4.862 4.556 0.040 0.000 0.237 79 H C -2.463 172.857 175.328 -0.014 0.000 1.395 79 H CA -1.819 54.148 56.048 -0.135 0.000 1.491 79 H CB 0.760 30.386 29.762 -0.227 0.000 1.567 79 H HN -0.050 nan 8.280 nan 0.000 0.508 80 P HA 0.200 nan 4.420 nan 0.000 0.269 80 P C -0.408 176.951 177.300 0.098 0.000 1.215 80 P CA -0.198 62.933 63.100 0.052 0.000 0.780 80 P CB 1.051 32.754 31.700 0.006 0.000 0.898 81 A N 1.549 124.428 122.820 0.098 0.000 2.354 81 A HA 0.379 4.723 4.320 0.040 0.000 0.321 81 A C 0.758 178.374 177.584 0.054 0.000 1.125 81 A CA -0.479 51.620 52.037 0.103 0.000 0.799 81 A CB 0.683 19.764 19.000 0.136 0.000 1.293 81 A HN 0.481 nan 8.150 nan 0.000 0.452 82 D N -0.448 119.979 120.400 0.046 0.000 2.194 82 D HA 0.046 4.710 4.640 0.040 0.000 0.204 82 D C 0.399 176.690 176.300 -0.015 0.000 0.964 82 D CA 1.250 55.259 54.000 0.016 0.000 0.846 82 D CB 0.323 41.136 40.800 0.022 0.000 0.962 82 D HN 0.412 nan 8.370 nan 0.000 0.490 83 R N -0.413 120.070 120.500 -0.029 0.000 2.668 83 R HA 0.393 4.757 4.340 0.040 0.000 0.272 83 R C -1.837 174.418 176.300 -0.075 0.000 1.019 83 R CA -0.465 55.594 56.100 -0.068 0.000 0.894 83 R CB 2.305 32.536 30.300 -0.114 0.000 1.228 83 R HN -0.301 nan 8.270 nan 0.000 0.460 84 V N 4.074 123.943 119.914 -0.075 0.000 2.378 84 V HA 0.514 4.658 4.120 0.040 0.000 0.288 84 V C -0.813 175.220 176.094 -0.102 0.000 1.016 84 V CA -0.739 61.527 62.300 -0.057 0.000 0.840 84 V CB 1.779 33.600 31.823 -0.003 0.000 0.994 84 V HN 0.495 nan 8.190 nan 0.000 0.431 85 V N 4.011 123.824 119.914 -0.169 0.000 2.409 85 V HA 0.780 4.924 4.120 0.040 0.000 0.291 85 V C 0.630 176.759 176.094 0.058 0.000 1.020 85 V CA -0.339 61.863 62.300 -0.165 0.000 0.848 85 V CB 1.753 33.305 31.823 -0.453 0.000 0.990 85 V HN 0.918 nan 8.190 nan 0.000 0.430 86 G N 2.116 110.978 108.800 0.102 0.000 2.388 86 G HA2 0.612 4.596 3.960 0.040 0.000 0.330 86 G HA3 0.612 4.596 3.960 0.040 0.000 0.330 86 G C -0.435 174.592 174.900 0.212 0.000 1.142 86 G CA -0.302 44.946 45.100 0.247 0.000 0.908 86 G HN 0.593 nan 8.290 nan 0.000 0.473 87 F N 0.292 120.369 119.950 0.211 0.000 2.678 87 F HA 0.304 4.855 4.527 0.041 0.000 0.305 87 F C 0.983 176.945 175.800 0.270 0.000 1.090 87 F CA -0.326 57.810 58.000 0.226 0.000 1.272 87 F CB 0.637 39.744 39.000 0.178 0.000 1.060 87 F HN 0.230 nan 8.300 nan 0.000 0.576 88 N N 0.337 119.230 118.700 0.322 0.000 2.265 88 N HA 0.287 5.051 4.740 0.040 0.000 0.300 88 N C -0.553 175.050 175.510 0.154 0.000 1.148 88 N CA -0.626 52.536 53.050 0.186 0.000 0.772 88 N CB 2.178 40.415 38.487 -0.418 0.000 1.434 88 N HN -0.027 nan 8.380 nan 0.000 0.481 92 G N -0.415 108.322 108.800 -0.104 0.000 2.175 92 G HA2 -0.159 3.825 3.960 0.040 0.000 0.244 92 G HA3 -0.159 3.825 3.960 0.040 0.000 0.244 92 G C -0.257 174.624 174.900 -0.033 0.000 0.982 92 G CA 0.023 45.122 45.100 -0.003 0.000 0.641 92 G HN 0.512 nan 8.290 nan 0.000 0.527 93 L N 0.821 121.998 121.223 -0.077 0.000 2.350 93 L HA 0.407 4.771 4.340 0.040 0.000 0.275 93 L C 0.955 177.770 176.870 -0.091 0.000 1.099 93 L CA -0.804 53.996 54.840 -0.067 0.000 0.808 93 L CB 0.755 42.773 42.059 -0.069 0.000 1.149 93 L HN -0.047 nan 8.230 nan 0.000 0.442 94 D N 1.198 121.550 120.400 -0.079 0.000 2.213 94 D HA 0.061 4.725 4.640 0.040 0.000 0.205 94 D C 0.160 176.397 176.300 -0.104 0.000 0.961 94 D CA 1.109 55.054 54.000 -0.091 0.000 0.853 94 D CB 0.761 41.512 40.800 -0.081 0.000 0.967 94 D HN 0.180 nan 8.370 nan 0.000 0.496 95 V N 0.446 120.301 119.914 -0.098 0.000 2.841 95 V HA 0.290 4.434 4.120 0.040 0.000 0.310 95 V C -1.315 174.741 176.094 -0.064 0.000 1.090 95 V CA -1.095 61.145 62.300 -0.100 0.000 0.930 95 V CB 2.577 34.336 31.823 -0.105 0.000 1.014 95 V HN -0.006 nan 8.190 nan 0.000 0.425 96 Y N 4.150 124.315 120.300 -0.225 0.000 2.425 96 Y HA 0.717 5.291 4.550 0.039 0.000 0.344 96 Y C -1.407 174.374 175.900 -0.198 0.000 0.969 96 Y CA -1.815 56.144 58.100 -0.235 0.000 1.052 96 Y CB 1.887 40.155 38.460 -0.320 0.000 1.215 96 Y HN 0.607 nan 8.280 nan 0.000 0.451 97 F N 5.992 125.188 119.950 -1.257 0.000 2.385 97 F HA 0.690 5.241 4.527 0.039 0.000 0.360 97 F C -0.145 174.856 175.800 -1.330 0.000 1.122 97 F CA -0.832 56.495 58.000 -1.122 0.000 1.090 97 F CB 0.926 39.145 39.000 -1.302 0.000 1.150 97 F HN 0.714 nan 8.300 nan 0.000 0.472 98 A N 5.656 127.717 122.820 -1.265 0.000 2.990 98 A HA 0.505 4.849 4.320 0.040 0.000 0.282 98 A C 1.054 178.398 177.584 -0.400 0.000 1.688 98 A CA 0.363 52.055 52.037 -0.575 0.000 1.391 98 A CB -0.826 18.148 19.000 -0.044 0.000 1.112 98 A HN 1.059 nan 8.150 nan 0.000 0.588 99 A N 1.109 123.852 122.820 -0.130 0.000 2.119 99 A HA 0.122 4.466 4.320 0.040 0.000 0.216 99 A C 0.721 178.397 177.584 0.153 0.000 1.152 99 A CA 0.648 52.757 52.037 0.120 0.000 0.708 99 A CB 0.064 19.311 19.000 0.411 0.000 0.805 99 A HN 0.598 nan 8.150 nan 0.000 0.460 100 D N -0.800 119.732 120.400 0.220 0.000 2.340 100 D HA 0.435 5.099 4.640 0.040 0.000 0.243 100 D C 0.224 176.661 176.300 0.228 0.000 0.988 100 D CA -0.141 53.996 54.000 0.229 0.000 0.959 100 D CB 1.986 42.956 40.800 0.283 0.000 1.226 100 D HN 0.138 nan 8.370 nan 0.000 0.509 101 V N -1.198 118.812 119.914 0.160 0.000 3.185 101 V HA 0.139 4.283 4.120 0.040 0.000 0.305 101 V C 0.590 176.724 176.094 0.067 0.000 1.090 101 V CA -0.952 61.401 62.300 0.089 0.000 1.107 101 V CB 1.013 32.854 31.823 0.030 0.000 1.061 101 V HN 0.709 nan 8.190 nan 0.000 0.480 102 C N 4.324 123.483 119.300 -0.236 0.000 2.657 102 C HA 0.254 4.738 4.460 0.040 0.000 0.404 102 C C 1.349 176.234 174.990 -0.174 0.000 1.369 102 C CA -0.119 58.568 59.018 -0.551 0.000 1.665 102 C CB -1.663 25.410 27.740 -1.113 0.000 2.453 102 C HN 1.008 nan 8.230 nan 0.000 0.599 103 Y N 5.233 125.472 120.300 -0.101 0.000 2.200 103 Y HA -0.012 4.562 4.550 0.039 0.000 0.290 103 Y C 2.158 178.009 175.900 -0.082 0.000 1.137 103 Y CA 2.313 60.396 58.100 -0.028 0.000 1.163 103 Y CB -0.378 38.129 38.460 0.079 0.000 0.988 103 Y HN 0.777 nan 8.280 nan 0.000 0.518 104 A N -0.115 122.601 122.820 -0.174 0.000 1.940 104 A HA -0.231 4.113 4.320 0.040 0.000 0.219 104 A C 2.111 179.233 177.584 -0.770 0.000 1.176 104 A CA 2.001 53.755 52.037 -0.472 0.000 0.631 104 A CB -0.748 17.887 19.000 -0.608 0.000 0.814 104 A HN 0.535 nan 8.150 nan 0.000 0.446 105 E N 0.243 120.018 120.200 -0.709 0.000 2.072 105 E HA -0.156 4.218 4.350 0.040 0.000 0.190 105 E C 1.991 178.451 176.600 -0.234 0.000 0.982 105 E CA 1.656 57.852 56.400 -0.340 0.000 0.803 105 E CB -0.245 29.369 29.700 -0.143 0.000 0.755 105 E HN 0.579 nan 8.360 nan 0.000 0.453 106 K N -0.040 120.207 120.400 -0.256 0.000 2.032 106 K HA -0.139 4.205 4.320 0.040 0.000 0.209 106 K C 1.977 178.397 176.600 -0.300 0.000 1.048 106 K CA 1.731 57.882 56.287 -0.227 0.000 0.927 106 K CB -0.195 32.193 32.500 -0.187 0.000 0.712 106 K HN 0.106 nan 8.250 nan 0.000 0.441 107 V N 1.379 121.042 119.914 -0.419 0.000 2.295 107 V HA -0.250 3.894 4.120 0.040 0.000 0.246 107 V C 2.511 178.443 176.094 -0.269 0.000 1.049 107 V CA 1.992 64.043 62.300 -0.414 0.000 1.024 107 V CB -0.802 30.782 31.823 -0.398 0.000 0.648 107 V HN 0.523 nan 8.190 nan 0.000 0.447 108 A N -0.931 121.765 122.820 -0.206 0.000 1.940 108 A HA -0.239 4.105 4.320 0.040 0.000 0.219 108 A C 2.198 179.729 177.584 -0.089 0.000 1.176 108 A CA 1.674 53.651 52.037 -0.100 0.000 0.631 108 A CB -0.357 18.646 19.000 0.005 0.000 0.814 108 A HN 0.555 nan 8.150 nan 0.000 0.446 109 Q N -0.943 118.794 119.800 -0.106 0.000 2.163 109 Q HA -0.034 4.330 4.340 0.040 0.000 0.198 109 Q C 1.352 177.293 176.000 -0.097 0.000 0.954 109 Q CA 1.475 57.230 55.803 -0.081 0.000 0.851 109 Q CB 0.018 28.715 28.738 -0.068 0.000 0.928 109 Q HN 0.856 nan 8.270 nan 0.000 0.459 110 E N -0.517 119.593 120.200 -0.149 0.000 2.453 110 E HA 0.083 4.457 4.350 0.040 0.000 0.211 110 E C -0.039 176.439 176.600 -0.203 0.000 0.897 110 E CA 0.080 56.384 56.400 -0.159 0.000 1.063 110 E CB 0.783 30.376 29.700 -0.177 0.000 1.080 110 E HN -0.071 nan 8.360 nan 0.000 0.512 111 K N 0.639 120.881 120.400 -0.264 0.000 2.221 111 K HA 0.540 4.884 4.320 0.040 0.000 0.243 111 K C 0.207 176.719 176.600 -0.147 0.000 0.968 111 K CA -0.554 55.552 56.287 -0.301 0.000 0.846 111 K CB 1.774 33.893 32.500 -0.635 0.000 1.141 111 K HN 0.052 nan 8.250 nan 0.000 0.434 112 G N -0.189 108.573 108.800 -0.063 0.000 3.107 112 G HA2 0.280 4.264 3.960 0.040 0.000 0.232 112 G HA3 0.280 4.264 3.960 0.040 0.000 0.232 112 G C 0.268 175.207 174.900 0.065 0.000 1.339 112 G CA -0.508 44.602 45.100 0.017 0.000 1.033 112 G HN 0.438 nan 8.290 nan 0.000 0.567 113 F N 0.092 120.020 119.950 -0.036 0.000 2.102 113 F HA -0.020 4.530 4.527 0.040 0.000 0.298 113 F C 2.396 178.182 175.800 -0.023 0.000 1.105 113 F CA 1.581 59.558 58.000 -0.039 0.000 1.239 113 F CB -0.236 38.748 39.000 -0.028 0.000 0.991 113 F HN 0.136 nan 8.300 nan 0.000 0.474 114 L N -0.977 120.185 121.223 -0.102 0.000 2.083 114 L HA -0.252 4.111 4.340 0.040 0.000 0.209 114 L C 2.392 179.160 176.870 -0.170 0.000 1.083 114 L CA 1.671 56.391 54.840 -0.200 0.000 0.752 114 L CB -1.070 40.979 42.059 -0.016 0.000 0.899 114 L HN 0.269 nan 8.230 nan 0.000 0.433 115 Y N 1.002 121.190 120.300 -0.187 0.000 2.224 115 Y HA -0.196 4.378 4.550 0.039 0.000 0.289 115 Y C 2.595 178.353 175.900 -0.238 0.000 1.146 115 Y CA 1.450 59.454 58.100 -0.159 0.000 1.182 115 Y CB -0.032 38.347 38.460 -0.135 0.000 0.983 115 Y HN -0.017 nan 8.280 nan 0.000 0.524 116 R N -0.059 120.278 120.500 -0.272 0.000 2.307 116 R HA 0.001 4.365 4.340 0.040 0.000 0.199 116 R C 1.760 177.864 176.300 -0.326 0.000 1.000 116 R CA 0.636 56.403 56.100 -0.554 0.000 1.023 116 R CB -0.168 29.789 30.300 -0.572 0.000 0.908 116 R HN 0.413 nan 8.270 nan 0.000 0.473 117 L N 0.760 121.762 121.223 -0.369 0.000 2.478 117 L HA -0.010 4.354 4.340 0.040 0.000 0.223 117 L C 1.062 177.836 176.870 -0.159 0.000 1.140 117 L CA 0.423 55.082 54.840 -0.301 0.000 0.842 117 L CB -0.443 41.371 42.059 -0.407 0.000 0.953 117 L HN 0.183 nan 8.230 nan 0.000 0.452 118 T N -4.614 109.843 114.554 -0.162 0.000 2.913 118 T HA 0.159 4.532 4.350 0.040 0.000 0.287 118 T C 1.220 175.856 174.700 -0.106 0.000 1.008 118 T CA -0.506 61.505 62.100 -0.149 0.000 1.067 118 T CB 1.843 70.567 68.868 -0.240 0.000 0.996 118 T HN -0.064 nan 8.240 nan 0.000 0.513 119 S N 0.605 116.221 115.700 -0.140 0.000 2.399 119 S HA -0.093 4.400 4.470 0.040 0.000 0.231 119 S C 2.012 176.344 174.600 -0.447 0.000 1.022 119 S CA 0.906 58.996 58.200 -0.183 0.000 0.983 119 S CB -0.449 62.700 63.200 -0.084 0.000 0.803 119 S HN 0.809 nan 8.310 nan 0.000 0.480 120 R N 0.197 120.322 120.500 -0.624 0.000 2.070 120 R HA -0.181 4.183 4.340 0.040 0.000 0.233 120 R C 2.252 178.445 176.300 -0.178 0.000 1.137 120 R CA 1.684 57.337 56.100 -0.745 0.000 0.945 120 R CB -0.657 29.410 30.300 -0.388 0.000 0.845 120 R HN 0.484 nan 8.270 nan 0.000 0.430 121 Y N 1.458 121.665 120.300 -0.155 0.000 2.114 121 Y HA -0.239 4.334 4.550 0.039 0.000 0.282 121 Y C 2.196 178.168 175.900 0.121 0.000 1.165 121 Y CA 2.067 60.223 58.100 0.093 0.000 1.148 121 Y CB -0.239 38.178 38.460 -0.072 0.000 0.972 121 Y HN 0.041 nan 8.280 nan 0.000 0.504 122 R N -0.906 119.453 120.500 -0.236 0.000 2.096 122 R HA -0.207 4.157 4.340 0.040 0.000 0.235 122 R C 2.476 178.613 176.300 -0.271 0.000 1.127 122 R CA 1.408 57.336 56.100 -0.286 0.000 0.968 122 R CB -0.786 29.471 30.300 -0.073 0.000 0.861 122 R HN 0.571 nan 8.270 nan 0.000 0.440 123 H N 0.053 118.904 119.070 -0.365 0.000 2.293 123 H HA -0.158 4.422 4.556 0.040 0.000 0.300 123 H C 1.574 176.624 175.328 -0.463 0.000 1.082 123 H CA 1.838 57.607 56.048 -0.464 0.000 1.308 123 H CB -0.096 29.280 29.762 -0.643 0.000 1.375 123 H HN 0.166 nan 8.280 nan 0.000 0.495 124 Y N 0.681 120.726 120.300 -0.425 0.000 2.224 124 Y HA -0.094 4.480 4.550 0.039 0.000 0.289 124 Y C 3.022 178.695 175.900 -0.379 0.000 1.146 124 Y CA 1.153 58.926 58.100 -0.545 0.000 1.182 124 Y CB -0.698 37.219 38.460 -0.906 0.000 0.983 124 Y HN 0.345 nan 8.280 nan 0.000 0.524 125 A N 0.032 122.781 122.820 -0.119 0.000 1.902 125 A HA -0.133 4.210 4.320 0.040 0.000 0.217 125 A C 2.468 180.063 177.584 0.019 0.000 1.181 125 A CA 1.877 53.924 52.037 0.018 0.000 0.623 125 A CB -1.232 17.590 19.000 -0.297 0.000 0.818 125 A HN 0.389 nan 8.150 nan 0.000 0.443 126 A N -1.386 121.385 122.820 -0.081 0.000 1.902 126 A HA 0.018 4.362 4.320 0.040 0.000 0.217 126 A C 1.926 179.544 177.584 0.057 0.000 1.181 126 A CA 1.550 53.585 52.037 -0.004 0.000 0.623 126 A CB -0.659 18.335 19.000 -0.010 0.000 0.818 126 A HN 0.428 nan 8.150 nan 0.000 0.443 127 F N -0.025 119.727 119.950 -0.330 0.000 2.259 127 F HA -0.020 4.531 4.527 0.039 0.000 0.298 127 F C 2.302 177.992 175.800 -0.183 0.000 1.088 127 F CA 1.094 58.915 58.000 -0.298 0.000 1.358 127 F CB -0.519 38.252 39.000 -0.380 0.000 1.040 127 F HN 0.473 nan 8.300 nan 0.000 0.505 128 E N 0.264 120.508 120.200 0.073 0.000 2.047 128 E HA -0.232 4.142 4.350 0.040 0.000 0.191 128 E C 2.514 179.054 176.600 -0.100 0.000 0.987 128 E CA 1.015 57.450 56.400 0.059 0.000 0.799 128 E CB -0.134 29.689 29.700 0.204 0.000 0.752 128 E HN 0.236 nan 8.360 nan 0.000 0.449 129 R N 0.144 120.599 120.500 -0.075 0.000 2.096 129 R HA -0.200 4.164 4.340 0.040 0.000 0.240 129 R C 2.257 178.465 176.300 -0.154 0.000 1.139 129 R CA 1.544 57.569 56.100 -0.124 0.000 0.952 129 R CB -0.414 29.969 30.300 0.138 0.000 0.854 129 R HN 0.251 nan 8.270 nan 0.000 0.436 130 A N -0.358 122.368 122.820 -0.158 0.000 1.978 130 A HA -0.154 4.189 4.320 0.040 0.000 0.220 130 A C 2.098 179.515 177.584 -0.278 0.000 1.170 130 A CA 2.096 53.998 52.037 -0.226 0.000 0.636 130 A CB -0.651 18.142 19.000 -0.345 0.000 0.810 130 A HN 0.493 nan 8.150 nan 0.000 0.448 131 T N -1.590 112.773 114.554 -0.319 0.000 2.851 131 T HA 0.058 4.432 4.350 0.040 0.000 0.262 131 T C 1.265 175.610 174.700 -0.592 0.000 1.043 131 T CA 1.290 63.104 62.100 -0.476 0.000 1.140 131 T CB -0.272 68.231 68.868 -0.608 0.000 0.872 131 T HN 0.429 nan 8.240 nan 0.000 0.446 132 F N 1.478 121.149 119.950 -0.465 0.000 2.717 132 F HA 0.266 4.816 4.527 0.039 0.000 0.295 132 F C 1.189 176.834 175.800 -0.259 0.000 1.117 132 F CA -0.564 57.177 58.000 -0.433 0.000 1.361 132 F CB 0.063 38.733 39.000 -0.550 0.000 1.112 132 F HN 0.180 nan 8.300 nan 0.000 0.594 133 E N 1.327 121.480 120.200 -0.078 0.000 2.422 133 E HA 0.030 4.403 4.350 0.040 0.000 0.260 133 E C -0.308 176.307 176.600 0.025 0.000 1.108 133 E CA -0.473 55.965 56.400 0.064 0.000 0.943 133 E CB 0.410 30.151 29.700 0.069 0.000 0.961 133 E HN 0.297 nan 8.360 nan 0.000 0.443 134 Q N 0.118 119.962 119.800 0.072 0.000 2.428 134 Q HA 0.185 4.549 4.340 0.040 0.000 0.276 134 Q C 0.833 176.831 176.000 -0.003 0.000 1.059 134 Q CA 1.078 56.900 55.803 0.032 0.000 0.923 134 Q CB 0.614 29.386 28.738 0.056 0.000 1.283 134 Q HN 0.967 nan 8.270 nan 0.000 0.447 135 G N 0.910 109.696 108.800 -0.023 0.000 2.217 135 G HA2 -0.209 3.775 3.960 0.040 0.000 0.246 135 G HA3 -0.209 3.775 3.960 0.040 0.000 0.246 135 G C -0.086 174.780 174.900 -0.057 0.000 0.990 135 G CA -0.177 44.905 45.100 -0.031 0.000 0.627 135 G HN 0.383 nan 8.290 nan 0.000 0.522 136 K N 1.016 121.365 120.400 -0.084 0.000 2.118 136 K HA 0.554 4.898 4.320 0.040 0.000 0.264 136 K C 1.552 178.075 176.600 -0.128 0.000 1.000 136 K CA 0.299 56.516 56.287 -0.116 0.000 0.929 136 K CB 1.411 33.815 32.500 -0.162 0.000 1.021 136 K HN 0.431 nan 8.250 nan 0.000 0.463 137 S N -0.673 114.953 115.700 -0.123 0.000 2.524 137 S HA -0.013 4.481 4.470 0.040 0.000 0.216 137 S C 0.368 174.879 174.600 -0.148 0.000 0.987 137 S CA -0.245 57.885 58.200 -0.117 0.000 0.909 137 S CB -0.215 62.933 63.200 -0.088 0.000 0.781 137 S HN 0.509 nan 8.310 nan 0.000 0.521 138 T N 3.980 118.421 114.554 -0.187 0.000 2.822 138 T HA 0.077 4.451 4.350 0.040 0.000 0.288 138 T C 0.007 174.562 174.700 -0.241 0.000 0.991 138 T CA 0.444 62.414 62.100 -0.216 0.000 1.176 138 T CB 0.113 68.810 68.868 -0.285 0.000 0.951 138 T HN 0.375 nan 8.240 nan 0.000 0.526 139 K N 3.201 123.492 120.400 -0.182 0.000 2.270 139 K HA 0.492 4.835 4.320 0.040 0.000 0.276 139 K C -0.046 176.443 176.600 -0.184 0.000 1.023 139 K CA -0.382 55.805 56.287 -0.167 0.000 0.955 139 K CB 0.726 33.164 32.500 -0.104 0.000 0.975 139 K HN 0.453 nan 8.250 nan 0.000 0.471 144 T N -4.583 110.042 114.554 0.119 0.000 2.896 144 T HA 0.359 4.733 4.350 0.040 0.000 0.297 144 T C -0.015 174.722 174.700 0.061 0.000 1.108 144 T CA -0.583 61.598 62.100 0.134 0.000 1.004 144 T CB 2.417 71.363 68.868 0.129 0.000 1.159 144 T HN -0.115 nan 8.240 nan 0.000 0.499 145 D N 0.396 120.812 120.400 0.026 0.000 2.178 145 D HA -0.066 4.597 4.640 0.040 0.000 0.201 145 D C 1.758 178.036 176.300 -0.036 0.000 0.980 145 D CA 1.129 55.112 54.000 -0.029 0.000 0.842 145 D CB 0.013 40.782 40.800 -0.052 0.000 0.948 145 D HN 0.598 nan 8.370 nan 0.000 0.472 146 K N 1.213 121.606 120.400 -0.011 0.000 2.057 146 K HA -0.123 4.220 4.320 0.040 0.000 0.207 146 K C 1.969 178.557 176.600 -0.020 0.000 1.049 146 K CA 1.258 57.534 56.287 -0.018 0.000 0.931 146 K CB -0.312 32.188 32.500 -0.001 0.000 0.714 146 K HN 0.118 nan 8.250 nan 0.000 0.440 147 Q N -0.015 119.800 119.800 0.026 0.000 2.045 147 Q HA -0.170 4.193 4.340 0.040 0.000 0.206 147 Q C 2.195 178.288 176.000 0.153 0.000 0.991 147 Q CA 2.201 58.062 55.803 0.097 0.000 0.851 147 Q CB -0.298 28.581 28.738 0.234 0.000 0.911 147 Q HN 0.362 nan 8.270 nan 0.000 0.418 148 I N 0.526 121.110 120.570 0.024 0.000 2.163 148 I HA -0.321 3.872 4.170 0.040 0.000 0.243 148 I C 2.468 178.482 176.117 -0.171 0.000 1.085 148 I CA 1.048 62.192 61.300 -0.260 0.000 1.347 148 I CB -0.504 37.185 38.000 -0.519 0.000 1.044 148 I HN 0.199 nan 8.210 nan 0.000 0.408 149 A N 0.579 123.335 122.820 -0.106 0.000 1.883 149 A HA -0.266 4.078 4.320 0.040 0.000 0.217 149 A C 1.953 179.511 177.584 -0.043 0.000 1.186 149 A CA 2.291 54.286 52.037 -0.070 0.000 0.624 149 A CB -0.666 18.296 19.000 -0.063 0.000 0.822 149 A HN 0.361 nan 8.150 nan 0.000 0.444 150 D N -0.859 119.501 120.400 -0.068 0.000 2.097 150 D HA -0.114 4.550 4.640 0.040 0.000 0.195 150 D C 1.602 177.876 176.300 -0.044 0.000 0.989 150 D CA 1.179 55.117 54.000 -0.102 0.000 0.827 150 D CB -0.469 40.173 40.800 -0.264 0.000 0.966 150 D HN 0.462 nan 8.370 nan 0.000 0.456 151 F N 1.264 121.272 119.950 0.097 0.000 2.186 151 F HA -0.078 4.473 4.527 0.039 0.000 0.299 151 F C 2.604 178.607 175.800 0.337 0.000 1.090 151 F CA 0.885 59.016 58.000 0.218 0.000 1.307 151 F CB -0.482 38.598 39.000 0.134 0.000 1.019 151 F HN -0.035 nan 8.300 nan 0.000 0.489 152 Q N 0.160 120.200 119.800 0.400 0.000 2.084 152 Q HA -0.251 4.112 4.340 0.040 0.000 0.202 152 Q C 2.288 178.364 176.000 0.126 0.000 0.978 152 Q CA 1.627 57.608 55.803 0.296 0.000 0.844 152 Q CB -0.309 28.534 28.738 0.175 0.000 0.898 152 Q HN 0.399 nan 8.270 nan 0.000 0.426 153 K N 0.064 120.461 120.400 -0.005 0.000 2.063 153 K HA -0.201 4.143 4.320 0.040 0.000 0.208 153 K C 1.706 178.101 176.600 -0.341 0.000 1.048 153 K CA 1.427 57.589 56.287 -0.208 0.000 0.928 153 K CB 0.030 32.325 32.500 -0.341 0.000 0.713 153 K HN 0.348 nan 8.250 nan 0.000 0.442 154 H N -2.059 116.913 119.070 -0.164 0.000 2.547 154 H HA 0.011 4.591 4.556 0.040 0.000 0.272 154 H C 0.795 175.770 175.328 -0.588 0.000 0.971 154 H CA 0.957 56.739 56.048 -0.443 0.000 1.245 154 H CB 0.470 29.819 29.762 -0.690 0.000 1.440 154 H HN 0.302 nan 8.280 nan 0.000 0.540 155 Y N -0.126 120.320 120.300 0.242 0.000 2.432 155 Y HA 0.099 4.673 4.550 0.039 0.000 0.252 155 Y C 0.467 176.479 175.900 0.187 0.000 1.097 155 Y CA -0.280 57.958 58.100 0.231 0.000 1.250 155 Y CB 0.648 39.294 38.460 0.310 0.000 1.245 155 Y HN -0.108 nan 8.280 nan 0.000 0.522 156 Q N 0.214 120.183 119.800 0.282 0.000 2.457 156 Q HA -0.168 4.196 4.340 0.040 0.000 0.283 156 Q C -0.146 175.997 176.000 0.239 0.000 1.234 156 Q CA 1.119 57.050 55.803 0.214 0.000 0.877 156 Q CB -2.597 26.221 28.738 0.133 0.000 1.250 156 Q HN 0.258 nan 8.270 nan 0.000 0.481 157 T N 1.118 115.871 114.554 0.332 0.000 2.933 157 T HA 0.082 4.456 4.350 0.040 0.000 0.306 157 T C 0.485 175.270 174.700 0.142 0.000 1.045 157 T CA -0.135 62.091 62.100 0.210 0.000 1.143 157 T CB 0.387 69.382 68.868 0.212 0.000 1.003 157 T HN 0.180 nan 8.240 nan 0.000 0.540 158 E N 4.810 125.022 120.200 0.020 0.000 2.493 158 E HA 0.049 4.422 4.350 0.040 0.000 0.255 158 E C -1.534 175.085 176.600 0.031 0.000 0.999 158 E CA -1.103 55.310 56.400 0.022 0.000 0.934 158 E CB 0.270 29.955 29.700 -0.025 0.000 0.940 158 E HN 0.344 nan 8.360 nan 0.000 0.473 159 P HA -0.251 nan 4.420 nan 0.000 0.217 159 P C 1.018 178.451 177.300 0.222 0.000 1.148 159 P CA 1.136 64.424 63.100 0.312 0.000 0.828 159 P CB 0.167 31.999 31.700 0.219 0.000 0.783 160 E N 0.454 120.706 120.200 0.087 0.000 2.265 160 E HA -0.188 4.185 4.350 0.040 0.000 0.196 160 E C 1.649 178.246 176.600 -0.004 0.000 0.996 160 E CA 1.080 57.509 56.400 0.048 0.000 0.832 160 E CB -0.664 29.049 29.700 0.021 0.000 0.756 160 E HN 0.302 nan 8.360 nan 0.000 0.491 161 R N -0.309 120.123 120.500 -0.113 0.000 2.193 161 R HA 0.124 4.488 4.340 0.040 0.000 0.213 161 R C 0.185 176.351 176.300 -0.223 0.000 1.055 161 R CA 0.151 56.116 56.100 -0.225 0.000 0.995 161 R CB -0.077 30.002 30.300 -0.368 0.000 0.893 161 R HN 0.052 nan 8.270 nan 0.000 0.459 162 F N 1.375 121.337 119.950 0.020 0.000 2.443 162 F HA 0.186 4.736 4.527 0.039 0.000 0.353 162 F C 0.352 176.168 175.800 0.027 0.000 1.101 162 F CA 0.007 58.028 58.000 0.035 0.000 1.226 162 F CB 0.824 39.871 39.000 0.078 0.000 1.140 162 F HN -0.175 nan 8.300 nan 0.000 0.557 163 Q N 3.694 123.628 119.800 0.224 0.000 2.295 163 Q HA 0.376 4.740 4.340 0.040 0.000 0.259 163 Q C -0.875 175.203 176.000 0.130 0.000 0.966 163 Q CA -0.668 55.221 55.803 0.144 0.000 0.763 163 Q CB 3.009 31.800 28.738 0.089 0.000 1.283 163 Q HN 0.658 nan 8.270 nan 0.000 0.445 164 I N 3.323 123.964 120.570 0.119 0.000 2.588 164 I HA 0.180 4.374 4.170 0.040 0.000 0.283 164 I C -1.065 175.120 176.117 0.113 0.000 1.119 164 I CA -0.169 61.195 61.300 0.107 0.000 1.419 164 I CB 0.501 38.558 38.000 0.094 0.000 1.394 164 I HN 0.523 nan 8.210 nan 0.000 0.562 165 L N 8.336 129.637 121.223 0.129 0.000 2.331 165 L HA 0.576 4.940 4.340 0.040 0.000 0.275 165 L C -2.144 174.832 176.870 0.177 0.000 1.022 165 L CA -1.920 53.012 54.840 0.153 0.000 0.812 165 L CB 1.157 43.333 42.059 0.195 0.000 1.257 165 L HN 0.478 nan 8.230 nan 0.000 0.435 166 P HA 0.257 nan 4.420 nan 0.000 0.273 166 P C -2.613 174.775 177.300 0.146 0.000 1.250 166 P CA -1.323 61.858 63.100 0.135 0.000 0.793 166 P CB -0.330 31.421 31.700 0.085 0.000 1.011 167 P HA 0.200 nan 4.420 nan 0.000 0.272 167 P C 0.239 177.575 177.300 0.060 0.000 1.240 167 P CA 0.132 63.259 63.100 0.045 0.000 0.791 167 P CB 0.256 31.778 31.700 -0.296 0.000 0.978 168 G N 1.638 110.522 108.800 0.140 0.000 5.001 168 G HA2 0.315 4.299 3.960 0.040 0.000 0.304 168 G HA3 0.315 4.299 3.960 0.040 0.000 0.304 168 G C -0.359 174.663 174.900 0.203 0.000 1.400 168 G CA -0.121 45.072 45.100 0.156 0.000 1.029 168 G HN 0.276 nan 8.290 nan 0.000 0.584 169 I N 1.342 121.989 120.570 0.127 0.000 2.618 169 I HA 0.130 4.323 4.170 0.040 0.000 0.284 169 I C 0.130 176.472 176.117 0.374 0.000 1.146 169 I CA -1.435 59.984 61.300 0.200 0.000 1.425 169 I CB -0.285 37.730 38.000 0.026 0.000 1.383 169 I HN 0.191 nan 8.210 nan 0.000 0.562 170 Y N 8.061 128.420 120.300 0.099 0.000 2.442 170 Y HA 0.140 4.715 4.550 0.042 0.000 0.330 170 Y C -1.101 174.851 175.900 0.086 0.000 1.129 170 Y CA -1.853 56.291 58.100 0.075 0.000 1.365 170 Y CB -0.191 38.287 38.460 0.029 0.000 1.233 170 Y HN 0.467 nan 8.280 nan 0.000 0.529 171 P HA -0.159 nan 4.420 nan 0.000 0.223 171 P C 1.028 178.355 177.300 0.045 0.000 1.144 171 P CA 1.641 64.761 63.100 0.033 0.000 0.783 171 P CB 0.185 31.823 31.700 -0.103 0.000 0.771 172 D N -0.606 119.847 120.400 0.089 0.000 2.350 172 D HA -0.150 4.513 4.640 0.040 0.000 0.216 172 D C 1.442 177.776 176.300 0.057 0.000 0.968 172 D CA 0.666 54.702 54.000 0.061 0.000 0.894 172 D CB -0.163 40.682 40.800 0.075 0.000 0.909 172 D HN 0.110 nan 8.370 nan 0.000 0.520 173 R N 0.595 121.146 120.500 0.084 0.000 2.240 173 R HA 0.121 4.485 4.340 0.040 0.000 0.203 173 R C 0.974 177.328 176.300 0.089 0.000 1.011 173 R CA 0.120 56.264 56.100 0.074 0.000 1.007 173 R CB -0.152 30.195 30.300 0.078 0.000 0.911 173 R HN 0.104 nan 8.270 nan 0.000 0.468 174 K N 0.743 121.191 120.400 0.079 0.000 2.401 174 K HA -0.097 4.246 4.320 0.040 0.000 0.278 174 K C 0.694 177.306 176.600 0.021 0.000 1.018 174 K CA -0.039 56.288 56.287 0.067 0.000 0.981 174 K CB 0.404 32.884 32.500 -0.033 0.000 0.933 174 K HN 0.106 nan 8.250 nan 0.000 0.477 175 Y N 1.869 122.205 120.300 0.060 0.000 2.207 175 Y HA -0.235 4.338 4.550 0.039 0.000 0.287 175 Y C 1.738 177.665 175.900 0.045 0.000 1.156 175 Y CA 1.613 59.746 58.100 0.056 0.000 1.182 175 Y CB -0.563 37.931 38.460 0.057 0.000 0.979 175 Y HN 0.543 nan 8.280 nan 0.000 0.521 176 S N -0.886 114.198 115.700 -1.027 0.000 2.561 176 S HA -0.025 4.469 4.470 0.040 0.000 0.225 176 S C 1.183 175.609 174.600 -0.289 0.000 0.977 176 S CA 0.599 58.373 58.200 -0.710 0.000 0.926 176 S CB -0.184 62.501 63.200 -0.858 0.000 0.769 176 S HN 0.527 nan 8.310 nan 0.000 0.533 177 E N 0.952 121.033 120.200 -0.198 0.000 2.463 177 E HA 0.217 4.591 4.350 0.040 0.000 0.193 177 E C -0.045 176.543 176.600 -0.020 0.000 1.041 177 E CA 0.114 56.458 56.400 -0.094 0.000 0.879 177 E CB 0.121 29.774 29.700 -0.077 0.000 0.997 177 E HN 0.565 nan 8.360 nan 0.000 0.478 178 Q N 0.453 120.256 119.800 0.006 0.000 2.221 178 Q HA 0.315 4.679 4.340 0.040 0.000 0.242 178 Q C 0.970 177.002 176.000 0.055 0.000 0.940 178 Q CA -0.561 55.291 55.803 0.081 0.000 0.896 178 Q CB 1.315 30.137 28.738 0.141 0.000 1.226 178 Q HN 0.214 nan 8.270 nan 0.000 0.463 179 I N -1.287 119.326 120.570 0.071 0.000 2.993 179 I HA 0.219 4.413 4.170 0.040 0.000 0.286 179 I C -2.014 174.092 176.117 -0.019 0.000 1.215 179 I CA -1.884 59.423 61.300 0.011 0.000 1.393 179 I CB -0.217 37.777 38.000 -0.011 0.000 1.371 179 I HN 0.233 nan 8.210 nan 0.000 0.602 180 P HA 0.070 nan 4.420 nan 0.000 0.267 180 P C -0.550 176.711 177.300 -0.065 0.000 1.200 180 P CA 0.245 63.328 63.100 -0.028 0.000 0.772 180 P CB 0.207 31.893 31.700 -0.023 0.000 0.855 181 N N -0.553 118.115 118.700 -0.053 0.000 2.741 181 N HA -0.177 4.587 4.740 0.040 0.000 0.251 181 N C 1.034 176.452 175.510 -0.153 0.000 1.112 181 N CA 1.293 54.293 53.050 -0.082 0.000 0.750 181 N CB -1.935 36.499 38.487 -0.087 0.000 1.119 181 N HN 0.571 nan 8.380 nan 0.000 0.561 182 S N -0.085 115.528 115.700 -0.144 0.000 2.374 182 S HA -0.235 4.259 4.470 0.040 0.000 0.227 182 S C 1.797 176.308 174.600 -0.147 0.000 1.037 182 S CA 1.355 59.403 58.200 -0.253 0.000 1.024 182 S CB -0.119 63.101 63.200 0.034 0.000 0.861 182 S HN 0.573 nan 8.310 nan 0.000 0.456 183 R N 1.491 121.977 120.500 -0.023 0.000 2.080 183 R HA -0.160 4.203 4.340 0.040 0.000 0.236 183 R C 2.598 178.883 176.300 -0.025 0.000 1.137 183 R CA 1.882 57.990 56.100 0.013 0.000 0.943 183 R CB -0.492 29.817 30.300 0.015 0.000 0.846 183 R HN 0.747 nan 8.270 nan 0.000 0.431 184 E N 0.324 120.489 120.200 -0.059 0.000 2.051 184 E HA -0.204 4.170 4.350 0.040 0.000 0.192 184 E C 2.053 178.600 176.600 -0.088 0.000 0.991 184 E CA 1.618 57.981 56.400 -0.061 0.000 0.799 184 E CB -0.142 29.524 29.700 -0.057 0.000 0.748 184 E HN 0.468 nan 8.360 nan 0.000 0.449 185 I N 0.090 120.550 120.570 -0.184 0.000 2.226 185 I HA -0.265 3.929 4.170 0.040 0.000 0.245 185 I C 1.929 177.961 176.117 -0.143 0.000 1.100 185 I CA 1.078 62.233 61.300 -0.241 0.000 1.374 185 I CB -0.290 37.441 38.000 -0.449 0.000 1.057 185 I HN 0.213 nan 8.210 nan 0.000 0.413 186 Y N 0.603 120.894 120.300 -0.014 0.000 2.420 186 Y HA -0.003 4.571 4.550 0.040 0.000 0.292 186 Y C 2.590 178.468 175.900 -0.036 0.000 1.119 186 Y CA 0.395 58.482 58.100 -0.021 0.000 1.229 186 Y CB -0.659 37.789 38.460 -0.021 0.000 1.026 186 Y HN 0.010 nan 8.280 nan 0.000 0.554 187 R N -0.047 120.503 120.500 0.082 0.000 2.073 187 R HA -0.199 4.164 4.340 0.040 0.000 0.234 187 R C 2.270 178.579 176.300 0.015 0.000 1.134 187 R CA 1.606 57.712 56.100 0.010 0.000 0.952 187 R CB -0.357 29.930 30.300 -0.022 0.000 0.850 187 R HN 0.385 nan 8.270 nan 0.000 0.433 188 Q N 1.050 120.859 119.800 0.015 0.000 2.050 188 Q HA -0.221 4.143 4.340 0.040 0.000 0.202 188 Q C 2.062 178.087 176.000 0.043 0.000 0.980 188 Q CA 1.643 57.456 55.803 0.017 0.000 0.840 188 Q CB 0.035 28.773 28.738 0.001 0.000 0.898 188 Q HN 0.156 nan 8.270 nan 0.000 0.424 189 K N 0.116 120.558 120.400 0.071 0.000 2.113 189 K HA -0.175 4.169 4.320 0.040 0.000 0.208 189 K C 0.679 177.330 176.600 0.086 0.000 1.047 189 K CA 1.818 58.161 56.287 0.093 0.000 0.928 189 K CB 0.022 32.620 32.500 0.163 0.000 0.716 189 K HN 0.226 nan 8.250 nan 0.000 0.446 190 N N -0.923 117.829 118.700 0.088 0.000 2.268 190 N HA 0.122 4.886 4.740 0.040 0.000 0.204 190 N C -0.018 175.566 175.510 0.123 0.000 1.124 190 N CA 0.505 53.627 53.050 0.120 0.000 0.838 190 N CB 1.292 39.859 38.487 0.133 0.000 0.994 190 N HN 0.370 nan 8.380 nan 0.000 0.489 191 G N 0.789 109.631 108.800 0.071 0.000 2.176 191 G HA2 -0.233 3.751 3.960 0.040 0.000 0.252 191 G HA3 -0.233 3.751 3.960 0.040 0.000 0.252 191 G C -0.251 174.660 174.900 0.019 0.000 1.024 191 G CA -0.222 44.910 45.100 0.053 0.000 0.755 191 G HN 0.188 nan 8.290 nan 0.000 0.507 192 I N 0.591 121.152 120.570 -0.015 0.000 2.325 192 I HA 0.329 4.523 4.170 0.040 0.000 0.291 192 I C 0.882 176.976 176.117 -0.038 0.000 1.019 192 I CA -0.716 60.548 61.300 -0.060 0.000 1.302 192 I CB 0.920 38.844 38.000 -0.126 0.000 1.401 192 I HN 0.091 nan 8.210 nan 0.000 0.485 193 K N 4.133 124.513 120.400 -0.034 0.000 2.107 193 K HA 0.144 4.488 4.320 0.040 0.000 0.251 193 K C 1.080 177.663 176.600 -0.028 0.000 1.012 193 K CA -0.519 55.755 56.287 -0.023 0.000 0.920 193 K CB 1.372 33.862 32.500 -0.016 0.000 1.033 193 K HN 0.500 nan 8.250 nan 0.000 0.478 194 E N 1.226 121.415 120.200 -0.019 0.000 2.118 194 E HA -0.252 4.122 4.350 0.040 0.000 0.195 194 E C 1.594 178.182 176.600 -0.019 0.000 0.992 194 E CA 1.381 57.770 56.400 -0.019 0.000 0.804 194 E CB 0.257 29.950 29.700 -0.013 0.000 0.741 194 E HN 0.513 nan 8.360 nan 0.000 0.458 195 Q N 0.477 120.268 119.800 -0.016 0.000 2.425 195 Q HA -0.004 4.360 4.340 0.040 0.000 0.204 195 Q C 0.000 175.989 176.000 -0.019 0.000 0.933 195 Q CA 0.240 56.036 55.803 -0.012 0.000 0.939 195 Q CB 0.176 28.913 28.738 -0.002 0.000 1.044 195 Q HN 0.303 nan 8.270 nan 0.000 0.513 196 Q N 1.560 121.341 119.800 -0.032 0.000 2.293 196 Q HA 0.269 4.632 4.340 0.040 0.000 0.251 196 Q C -0.951 175.019 176.000 -0.049 0.000 0.930 196 Q CA -0.230 55.547 55.803 -0.044 0.000 0.893 196 Q CB 0.793 29.497 28.738 -0.058 0.000 1.215 196 Q HN 0.290 nan 8.270 nan 0.000 0.425 197 N N 1.877 120.551 118.700 -0.042 0.000 2.414 197 N HA 0.252 5.016 4.740 0.040 0.000 0.256 197 N C -1.280 174.188 175.510 -0.070 0.000 1.029 197 N CA -0.426 52.599 53.050 -0.042 0.000 0.948 197 N CB 0.726 39.203 38.487 -0.017 0.000 1.102 197 N HN 0.247 nan 8.380 nan 0.000 0.496 198 L N 4.332 125.492 121.223 -0.106 0.000 2.262 198 L HA 0.422 4.785 4.340 0.040 0.000 0.288 198 L C -1.194 175.601 176.870 -0.125 0.000 1.035 198 L CA -0.405 54.327 54.840 -0.180 0.000 0.820 198 L CB 0.350 42.226 42.059 -0.305 0.000 1.204 198 L HN 0.448 nan 8.230 nan 0.000 0.424 199 L N 5.600 126.773 121.223 -0.084 0.000 2.312 199 L HA 0.476 4.839 4.340 0.040 0.000 0.281 199 L C -0.625 176.227 176.870 -0.031 0.000 1.070 199 L CA -0.678 54.141 54.840 -0.034 0.000 0.805 199 L CB 1.469 43.528 42.059 -0.000 0.000 1.174 199 L HN 0.516 nan 8.230 nan 0.000 0.434 200 L N 3.533 124.750 121.223 -0.010 0.000 2.356 200 L HA 0.460 4.824 4.340 0.040 0.000 0.277 200 L C -0.695 176.203 176.870 0.046 0.000 0.996 200 L CA -0.014 54.841 54.840 0.025 0.000 0.822 200 L CB 1.909 43.965 42.059 -0.005 0.000 1.256 200 L HN 0.659 nan 8.230 nan 0.000 0.413 201 Q N 3.728 123.563 119.800 0.058 0.000 2.310 201 Q HA 0.732 5.096 4.340 0.040 0.000 0.270 201 Q C -2.073 173.984 176.000 0.094 0.000 1.025 201 Q CA -0.612 55.230 55.803 0.066 0.000 0.772 201 Q CB 2.029 30.763 28.738 -0.006 0.000 1.253 201 Q HN 0.581 nan 8.270 nan 0.000 0.450 202 V N 3.014 123.017 119.914 0.147 0.000 2.540 202 V HA 0.981 5.125 4.120 0.040 0.000 0.302 202 V C -0.009 176.211 176.094 0.209 0.000 1.035 202 V CA 0.047 62.435 62.300 0.148 0.000 0.873 202 V CB 1.670 33.544 31.823 0.086 0.000 0.992 202 V HN 0.922 nan 8.190 nan 0.000 0.428 203 G N 2.453 111.393 108.800 0.234 0.000 2.351 203 G HA2 0.227 4.211 3.960 0.040 0.000 0.296 203 G HA3 0.227 4.211 3.960 0.040 0.000 0.296 203 G C -0.321 174.724 174.900 0.241 0.000 1.685 203 G CA -0.412 44.833 45.100 0.240 0.000 0.936 203 G HN 0.494 nan 8.290 nan 0.000 0.714 204 S N 0.550 116.346 115.700 0.160 0.000 2.677 204 S HA 0.319 4.813 4.470 0.040 0.000 0.246 204 S C -0.006 174.541 174.600 -0.089 0.000 1.005 204 S CA 0.188 58.411 58.200 0.039 0.000 1.062 204 S CB 0.081 63.414 63.200 0.221 0.000 0.778 204 S HN 0.611 nan 8.310 nan 0.000 0.461 205 D N 0.079 120.451 120.400 -0.047 0.000 2.411 205 D HA 0.216 4.880 4.640 0.040 0.000 0.239 205 D C 0.199 176.530 176.300 0.052 0.000 1.307 205 D CA -0.471 53.496 54.000 -0.054 0.000 0.930 205 D CB -0.199 40.621 40.800 0.033 0.000 1.395 205 D HN -0.047 nan 8.370 nan 0.000 0.536 206 F N 1.300 121.191 119.950 -0.097 0.000 2.134 206 F HA 0.082 4.627 4.527 0.029 0.000 0.299 206 F C 2.466 178.111 175.800 -0.258 0.000 1.097 206 F CA 1.333 59.127 58.000 -0.343 0.000 1.264 206 F CB -1.077 37.441 39.000 -0.804 0.000 1.001 206 F HN 0.447 nan 8.300 nan 0.000 0.479 207 G N -0.350 108.591 108.800 0.236 0.000 2.433 207 G HA2 -0.286 3.698 3.960 0.040 0.000 0.216 207 G HA3 -0.286 3.698 3.960 0.040 0.000 0.216 207 G C 1.858 176.877 174.900 0.198 0.000 1.186 207 G CA 0.807 46.119 45.100 0.353 0.000 0.779 207 G HN 0.289 nan 8.290 nan 0.000 0.543 208 R N 0.591 121.171 120.500 0.132 0.000 2.120 208 R HA -0.002 4.361 4.340 0.040 0.000 0.234 208 R C 1.956 178.360 176.300 0.174 0.000 1.123 208 R CA 1.386 57.564 56.100 0.131 0.000 0.975 208 R CB -0.155 30.198 30.300 0.088 0.000 0.866 208 R HN 0.260 nan 8.270 nan 0.000 0.446 209 K N -0.918 119.531 120.400 0.082 0.000 2.404 209 K HA 0.140 4.483 4.320 0.040 0.000 0.194 209 K C 0.412 176.914 176.600 -0.164 0.000 1.023 209 K CA 0.503 56.725 56.287 -0.108 0.000 1.094 209 K CB 0.828 33.243 32.500 -0.141 0.000 0.841 209 K HN 0.447 nan 8.250 nan 0.000 0.523 210 G N 1.032 109.859 108.800 0.046 0.000 2.160 210 G HA2 -0.235 3.749 3.960 0.040 0.000 0.244 210 G HA3 -0.235 3.749 3.960 0.040 0.000 0.244 210 G C 0.763 175.641 174.900 -0.037 0.000 1.022 210 G CA 0.169 45.251 45.100 -0.030 0.000 0.741 210 G HN 0.130 nan 8.290 nan 0.000 0.508 211 V N 1.349 121.229 119.914 -0.056 0.000 2.392 211 V HA -0.250 3.894 4.120 0.040 0.000 0.249 211 V C 2.932 179.073 176.094 0.077 0.000 1.059 211 V CA 2.839 65.054 62.300 -0.141 0.000 1.051 211 V CB -0.354 31.149 31.823 -0.533 0.000 0.658 211 V HN 0.809 nan 8.190 nan 0.000 0.455 212 D N 0.561 121.139 120.400 0.298 0.000 2.123 212 D HA -0.278 4.386 4.640 0.040 0.000 0.196 212 D C 2.112 178.519 176.300 0.179 0.000 0.992 212 D CA 1.568 55.766 54.000 0.331 0.000 0.833 212 D CB -0.434 40.587 40.800 0.369 0.000 0.954 212 D HN 0.412 nan 8.370 nan 0.000 0.455 213 R N 0.597 121.157 120.500 0.101 0.000 2.092 213 R HA 0.002 4.365 4.340 0.040 0.000 0.231 213 R C 2.783 179.133 176.300 0.083 0.000 1.119 213 R CA 1.312 57.450 56.100 0.064 0.000 0.970 213 R CB -0.158 30.062 30.300 -0.133 0.000 0.864 213 R HN 0.121 nan 8.270 nan 0.000 0.440 214 S N 0.855 116.578 115.700 0.038 0.000 2.368 214 S HA -0.074 4.420 4.470 0.040 0.000 0.224 214 S C 1.952 176.580 174.600 0.046 0.000 1.029 214 S CA 1.035 59.254 58.200 0.032 0.000 0.988 214 S CB -0.132 63.060 63.200 -0.014 0.000 0.838 214 S HN 0.203 nan 8.310 nan 0.000 0.462 215 I N 1.629 122.237 120.570 0.063 0.000 2.252 215 I HA -0.148 4.046 4.170 0.040 0.000 0.245 215 I C 2.567 178.734 176.117 0.082 0.000 1.102 215 I CA 1.036 62.382 61.300 0.075 0.000 1.385 215 I CB -0.340 37.735 38.000 0.124 0.000 1.064 215 I HN 0.219 nan 8.210 nan 0.000 0.414 216 E N 1.040 121.299 120.200 0.099 0.000 2.085 216 E HA -0.241 4.133 4.350 0.040 0.000 0.194 216 E C 2.352 179.001 176.600 0.081 0.000 0.994 216 E CA 1.588 58.044 56.400 0.094 0.000 0.801 216 E CB -0.270 29.500 29.700 0.117 0.000 0.743 216 E HN 0.527 nan 8.360 nan 0.000 0.453 217 A N 1.425 124.296 122.820 0.084 0.000 1.902 217 A HA -0.161 4.183 4.320 0.040 0.000 0.217 217 A C 2.274 179.891 177.584 0.055 0.000 1.181 217 A CA 1.315 53.394 52.037 0.070 0.000 0.623 217 A CB -0.637 18.409 19.000 0.078 0.000 0.818 217 A HN 0.243 nan 8.150 nan 0.000 0.443 218 L N -0.106 121.148 121.223 0.051 0.000 2.012 218 L HA -0.098 4.266 4.340 0.040 0.000 0.210 218 L C 2.582 179.480 176.870 0.046 0.000 1.073 218 L CA 2.443 57.309 54.840 0.044 0.000 0.748 218 L CB -0.700 41.381 42.059 0.037 0.000 0.891 218 L HN 0.314 nan 8.230 nan 0.000 0.431 219 A N -0.947 121.903 122.820 0.050 0.000 2.015 219 A HA -0.167 4.177 4.320 0.040 0.000 0.219 219 A C 2.426 180.036 177.584 0.043 0.000 1.163 219 A CA 1.616 53.681 52.037 0.048 0.000 0.646 219 A CB -1.029 18.002 19.000 0.051 0.000 0.806 219 A HN 0.693 nan 8.150 nan 0.000 0.448 220 S N -0.550 115.175 115.700 0.043 0.000 2.515 220 S HA 0.152 4.645 4.470 0.040 0.000 0.231 220 S C 0.675 175.294 174.600 0.031 0.000 0.987 220 S CA -0.174 58.047 58.200 0.036 0.000 0.936 220 S CB -0.714 62.507 63.200 0.035 0.000 0.766 220 S HN 0.394 nan 8.310 nan 0.000 0.528 221 L N 2.354 123.598 121.223 0.035 0.000 2.461 221 L HA 0.295 4.658 4.340 0.040 0.000 0.272 221 L C -2.119 174.770 176.870 0.031 0.000 1.197 221 L CA -2.024 52.836 54.840 0.033 0.000 0.836 221 L CB -0.182 41.899 42.059 0.036 0.000 1.105 221 L HN 0.081 nan 8.230 nan 0.000 0.477 222 P HA -0.049 nan 4.420 nan 0.000 0.268 222 P C 0.463 177.782 177.300 0.032 0.000 1.208 222 P CA -0.063 63.051 63.100 0.024 0.000 0.777 222 P CB 0.556 32.267 31.700 0.018 0.000 0.875 223 E N 1.062 121.278 120.200 0.027 0.000 2.065 223 E HA -0.229 4.145 4.350 0.040 0.000 0.201 223 E C 1.540 178.171 176.600 0.052 0.000 1.016 223 E CA 2.051 58.471 56.400 0.033 0.000 0.818 223 E CB -0.191 29.516 29.700 0.011 0.000 0.749 223 E HN 0.369 nan 8.360 nan 0.000 0.453 224 S N 0.460 116.184 115.700 0.040 0.000 2.368 224 S HA -0.147 4.347 4.470 0.040 0.000 0.224 224 S C 1.836 176.489 174.600 0.088 0.000 1.029 224 S CA 0.920 59.155 58.200 0.058 0.000 0.988 224 S CB -0.318 62.901 63.200 0.032 0.000 0.838 224 S HN 0.256 nan 8.310 nan 0.000 0.462 225 L N 2.245 123.503 121.223 0.058 0.000 2.017 225 L HA 0.001 4.365 4.340 0.040 0.000 0.208 225 L C 2.316 179.223 176.870 0.061 0.000 1.073 225 L CA 1.746 56.616 54.840 0.050 0.000 0.745 225 L CB -0.595 41.484 42.059 0.033 0.000 0.894 225 L HN 0.138 nan 8.230 nan 0.000 0.432 226 R N -1.686 118.856 120.500 0.069 0.000 2.091 226 R HA -0.270 4.094 4.340 0.040 0.000 0.238 226 R C 2.440 178.798 176.300 0.098 0.000 1.136 226 R CA 1.724 57.868 56.100 0.073 0.000 0.959 226 R CB -0.444 29.898 30.300 0.070 0.000 0.856 226 R HN 0.596 nan 8.270 nan 0.000 0.437 227 H N -0.659 118.425 119.070 0.024 0.000 2.456 227 H HA -0.076 4.505 4.556 0.041 0.000 0.296 227 H C 1.461 176.807 175.328 0.030 0.000 1.079 227 H CA 1.819 57.883 56.048 0.027 0.000 1.322 227 H CB -0.147 29.628 29.762 0.022 0.000 1.388 227 H HN 0.112 nan 8.280 nan 0.000 0.538 228 N N -0.607 118.097 118.700 0.006 0.000 2.270 228 N HA 0.054 4.818 4.740 0.040 0.000 0.198 228 N C -0.587 174.904 175.510 -0.032 0.000 1.117 228 N CA 0.549 53.575 53.050 -0.041 0.000 0.845 228 N CB 0.304 38.800 38.487 0.015 0.000 0.980 228 N HN 0.264 nan 8.380 nan 0.000 0.486 229 T N 1.168 115.714 114.554 -0.013 0.000 2.792 229 T HA 0.528 4.901 4.350 0.040 0.000 0.280 229 T C -0.536 174.174 174.700 0.017 0.000 0.990 229 T CA -0.435 61.665 62.100 0.000 0.000 0.960 229 T CB 1.455 70.333 68.868 0.016 0.000 0.939 229 T HN 0.115 nan 8.240 nan 0.000 0.439 230 L N 3.122 124.355 121.223 0.017 0.000 2.333 230 L HA 0.724 5.087 4.340 0.040 0.000 0.269 230 L C -1.003 175.913 176.870 0.077 0.000 1.010 230 L CA -1.325 53.567 54.840 0.086 0.000 0.818 230 L CB 1.845 43.955 42.059 0.085 0.000 1.306 230 L HN 0.387 nan 8.230 nan 0.000 0.430 231 L N 1.900 123.215 121.223 0.153 0.000 2.343 231 L HA 0.561 4.924 4.340 0.040 0.000 0.278 231 L C -1.244 175.790 176.870 0.273 0.000 0.996 231 L CA 0.028 54.936 54.840 0.113 0.000 0.831 231 L CB 1.142 43.202 42.059 0.002 0.000 1.232 231 L HN 0.165 nan 8.230 nan 0.000 0.413 232 F N 5.074 125.013 119.950 -0.019 0.000 2.411 232 F HA 0.491 5.057 4.527 0.065 0.000 0.355 232 F C 0.124 175.887 175.800 -0.060 0.000 1.117 232 F CA -0.716 57.313 58.000 0.049 0.000 1.139 232 F CB 1.612 40.663 39.000 0.085 0.000 1.120 232 F HN 0.127 nan 8.300 nan 0.000 0.493 233 V N 5.354 125.231 119.914 -0.061 0.000 2.357 233 V HA 0.491 4.635 4.120 0.040 0.000 0.284 233 V C -0.488 175.601 176.094 -0.007 0.000 1.018 233 V CA -0.719 61.442 62.300 -0.232 0.000 0.841 233 V CB 1.674 33.079 31.823 -0.696 0.000 0.991 233 V HN 0.424 nan 8.190 nan 0.000 0.437 234 V N 4.104 124.089 119.914 0.119 0.000 2.483 234 V HA 1.007 5.150 4.120 0.040 0.000 0.297 234 V C 0.394 176.674 176.094 0.310 0.000 1.027 234 V CA 0.089 62.527 62.300 0.229 0.000 0.855 234 V CB 1.402 33.296 31.823 0.118 0.000 0.995 234 V HN 1.110 nan 8.190 nan 0.000 0.424 235 G N 3.349 112.363 108.800 0.357 0.000 2.340 235 G HA2 0.334 4.317 3.960 0.040 0.000 0.298 235 G HA3 0.334 4.317 3.960 0.040 0.000 0.298 235 G C -1.319 173.603 174.900 0.037 0.000 1.498 235 G CA -0.761 44.464 45.100 0.208 0.000 0.847 235 G HN 0.557 nan 8.290 nan 0.000 0.594 236 Q N 0.639 120.420 119.800 -0.031 0.000 2.837 236 Q HA 0.436 4.800 4.340 0.040 0.000 0.235 236 Q C -0.828 175.027 176.000 -0.241 0.000 1.348 236 Q CA 0.013 55.777 55.803 -0.065 0.000 0.990 236 Q CB 0.076 28.886 28.738 0.119 0.000 1.570 236 Q HN 0.485 nan 8.270 nan 0.000 0.575 237 D N 1.041 121.189 120.400 -0.419 0.000 2.639 237 D HA 0.257 4.920 4.640 0.040 0.000 0.271 237 D C -1.398 174.693 176.300 -0.349 0.000 1.254 237 D CA -0.635 53.003 54.000 -0.603 0.000 0.810 237 D CB 1.412 41.435 40.800 -1.295 0.000 1.351 237 D HN 0.194 nan 8.370 nan 0.000 0.427 238 K N 1.807 122.104 120.400 -0.171 0.000 2.276 238 K HA 0.325 4.668 4.320 0.040 0.000 0.285 238 K C -1.712 175.019 176.600 0.218 0.000 1.062 238 K CA -1.361 54.938 56.287 0.020 0.000 0.918 238 K CB 1.395 33.895 32.500 -0.000 0.000 1.055 238 K HN 0.144 nan 8.250 nan 0.000 0.477 239 P HA -0.085 nan 4.420 nan 0.000 0.229 239 P C 0.998 178.205 177.300 -0.154 0.000 1.160 239 P CA 0.579 63.639 63.100 -0.067 0.000 0.777 239 P CB 0.210 31.551 31.700 -0.597 0.000 0.814 240 R N 1.372 121.818 120.500 -0.091 0.000 2.115 240 R HA -0.211 4.153 4.340 0.040 0.000 0.239 240 R C 1.837 178.033 176.300 -0.173 0.000 1.133 240 R CA 2.113 58.129 56.100 -0.139 0.000 0.935 240 R CB -0.380 29.863 30.300 -0.094 0.000 0.853 240 R HN 0.066 nan 8.270 nan 0.000 0.433 241 K N -0.782 119.483 120.400 -0.224 0.000 2.152 241 K HA -0.144 4.200 4.320 0.040 0.000 0.206 241 K C 1.854 178.148 176.600 -0.510 0.000 1.048 241 K CA 1.748 57.775 56.287 -0.434 0.000 0.933 241 K CB -0.126 31.960 32.500 -0.689 0.000 0.721 241 K HN 0.208 nan 8.250 nan 0.000 0.447 242 F N 1.089 121.002 119.950 -0.061 0.000 2.335 242 F HA 0.021 4.570 4.527 0.036 0.000 0.296 242 F C 1.977 177.791 175.800 0.024 0.000 1.091 242 F CA 0.589 58.603 58.000 0.022 0.000 1.399 242 F CB -0.197 38.882 39.000 0.131 0.000 1.067 242 F HN -0.001 nan 8.300 nan 0.000 0.520 243 E N 0.722 120.856 120.200 -0.110 0.000 2.051 243 E HA -0.213 4.161 4.350 0.040 0.000 0.192 243 E C 2.461 179.054 176.600 -0.011 0.000 0.991 243 E CA 1.150 57.504 56.400 -0.075 0.000 0.799 243 E CB -0.369 29.190 29.700 -0.235 0.000 0.748 243 E HN 0.367 nan 8.360 nan 0.000 0.449 244 A N 1.300 124.080 122.820 -0.067 0.000 1.908 244 A HA -0.190 4.154 4.320 0.040 0.000 0.218 244 A C 2.194 179.766 177.584 -0.021 0.000 1.181 244 A CA 1.225 53.229 52.037 -0.055 0.000 0.627 244 A CB -0.576 18.369 19.000 -0.092 0.000 0.818 244 A HN 0.234 nan 8.150 nan 0.000 0.445 245 L N -0.310 120.905 121.223 -0.013 0.000 2.046 245 L HA -0.040 4.324 4.340 0.040 0.000 0.208 245 L C 2.662 179.573 176.870 0.068 0.000 1.077 245 L CA 2.208 57.064 54.840 0.028 0.000 0.747 245 L CB -0.771 41.318 42.059 0.050 0.000 0.896 245 L HN 0.336 nan 8.230 nan 0.000 0.432 246 A N -0.787 122.099 122.820 0.110 0.000 1.902 246 A HA -0.232 4.112 4.320 0.040 0.000 0.217 246 A C 2.163 179.785 177.584 0.063 0.000 1.181 246 A CA 1.848 53.949 52.037 0.107 0.000 0.623 246 A CB -0.649 18.447 19.000 0.161 0.000 0.818 246 A HN 0.616 nan 8.150 nan 0.000 0.443 247 E N -0.451 119.777 120.200 0.046 0.000 2.051 247 E HA -0.230 4.144 4.350 0.040 0.000 0.192 247 E C 2.115 178.727 176.600 0.021 0.000 0.991 247 E CA 1.409 57.824 56.400 0.024 0.000 0.799 247 E CB -0.182 29.523 29.700 0.008 0.000 0.748 247 E HN 0.658 nan 8.360 nan 0.000 0.449 248 K N 0.968 121.378 120.400 0.018 0.000 2.074 248 K HA -0.178 4.166 4.320 0.040 0.000 0.209 248 K C 1.853 178.467 176.600 0.023 0.000 1.048 248 K CA 1.254 57.550 56.287 0.015 0.000 0.926 248 K CB -0.068 32.438 32.500 0.011 0.000 0.713 248 K HN 0.121 nan 8.250 nan 0.000 0.444 249 L N -0.418 120.826 121.223 0.034 0.000 2.591 249 L HA 0.142 4.506 4.340 0.040 0.000 0.228 249 L C 1.001 177.893 176.870 0.037 0.000 1.133 249 L CA 0.396 55.259 54.840 0.038 0.000 0.880 249 L CB 0.226 42.315 42.059 0.050 0.000 1.033 249 L HN 0.581 nan 8.230 nan 0.000 0.450 250 G N 0.858 109.678 108.800 0.034 0.000 2.160 250 G HA2 -0.253 3.731 3.960 0.040 0.000 0.244 250 G HA3 -0.253 3.731 3.960 0.040 0.000 0.244 250 G C 0.514 175.437 174.900 0.039 0.000 1.022 250 G CA 0.338 45.458 45.100 0.033 0.000 0.741 250 G HN 0.358 nan 8.290 nan 0.000 0.508 251 V N -2.928 117.010 119.914 0.041 0.000 3.078 251 V HA 0.582 4.726 4.120 0.040 0.000 0.344 251 V C 1.876 177.987 176.094 0.029 0.000 1.409 251 V CA 0.749 63.072 62.300 0.040 0.000 1.146 251 V CB 0.553 32.402 31.823 0.044 0.000 1.126 251 V HN 0.221 nan 8.190 nan 0.000 0.513 252 R N 3.102 123.619 120.500 0.028 0.000 2.091 252 R HA -0.131 4.233 4.340 0.040 0.000 0.238 252 R C 2.308 178.586 176.300 -0.038 0.000 1.136 252 R CA 2.439 58.551 56.100 0.021 0.000 0.959 252 R CB -0.870 29.443 30.300 0.021 0.000 0.856 252 R HN 0.821 nan 8.270 nan 0.000 0.437 253 S N -0.425 115.254 115.700 -0.035 0.000 2.453 253 S HA -0.027 4.466 4.470 0.040 0.000 0.231 253 S C 1.406 175.952 174.600 -0.090 0.000 1.005 253 S CA 0.965 59.121 58.200 -0.072 0.000 0.949 253 S CB -0.409 62.786 63.200 -0.009 0.000 0.774 253 S HN 0.449 nan 8.310 nan 0.000 0.510 254 N N 1.010 119.694 118.700 -0.028 0.000 2.457 254 N HA 0.058 4.822 4.740 0.040 0.000 0.180 254 N C -0.333 175.200 175.510 0.038 0.000 1.050 254 N CA 0.542 53.614 53.050 0.037 0.000 0.906 254 N CB 0.185 38.697 38.487 0.042 0.000 0.968 254 N HN 0.294 nan 8.380 nan 0.000 0.445 255 V N 1.637 121.478 119.914 -0.122 0.000 2.398 255 V HA 0.208 4.352 4.120 0.040 0.000 0.286 255 V C -0.893 174.930 176.094 -0.452 0.000 1.026 255 V CA -0.599 61.571 62.300 -0.217 0.000 0.868 255 V CB 1.235 32.896 31.823 -0.269 0.000 0.982 255 V HN 0.146 nan 8.190 nan 0.000 0.443 256 H N 4.220 123.060 119.070 -0.383 0.000 2.646 256 H HA 0.586 5.159 4.556 0.029 0.000 0.328 256 H C -0.973 173.840 175.328 -0.857 0.000 0.998 256 H CA -0.324 55.399 56.048 -0.541 0.000 1.225 256 H CB 1.011 30.476 29.762 -0.495 0.000 1.457 256 H HN 0.512 nan 8.280 nan 0.000 0.505 257 F N 3.297 122.884 119.950 -0.605 0.000 2.404 257 F HA 0.470 5.012 4.527 0.025 0.000 0.339 257 F C -0.402 174.913 175.800 -0.809 0.000 1.105 257 F CA -0.539 57.161 58.000 -0.501 0.000 1.087 257 F CB 0.775 39.615 39.000 -0.267 0.000 1.143 257 F HN 0.350 nan 8.300 nan 0.000 0.491 258 F N 0.175 120.167 119.950 0.071 0.000 2.588 258 F HA 0.499 5.031 4.527 0.010 0.000 0.314 258 F C 0.376 176.224 175.800 0.079 0.000 1.069 258 F CA -0.918 57.091 58.000 0.015 0.000 0.931 258 F CB 1.596 40.537 39.000 -0.099 0.000 1.260 258 F HN 0.321 nan 8.300 nan 0.000 0.465 259 S N 0.199 116.011 115.700 0.186 0.000 2.625 259 S HA 0.372 4.866 4.470 0.040 0.000 0.258 259 S C 0.455 174.985 174.600 -0.115 0.000 1.256 259 S CA -0.232 57.999 58.200 0.053 0.000 0.983 259 S CB 0.200 63.405 63.200 0.008 0.000 1.032 259 S HN 0.938 nan 8.310 nan 0.000 0.572 260 G N 0.490 109.046 108.800 -0.406 0.000 2.265 260 G HA2 0.268 4.252 3.960 0.040 0.000 0.240 260 G HA3 0.268 4.252 3.960 0.040 0.000 0.240 260 G C -0.415 173.823 174.900 -1.104 0.000 1.270 260 G CA -0.038 44.332 45.100 -1.217 0.000 0.901 260 G HN 0.459 nan 8.290 nan 0.000 0.507 261 R N 1.909 121.966 120.500 -0.739 0.000 2.637 261 R HA 0.265 4.629 4.340 0.040 0.000 0.291 261 R C 0.184 176.478 176.300 -0.010 0.000 0.963 261 R CA -0.938 54.989 56.100 -0.288 0.000 0.901 261 R CB 1.533 31.713 30.300 -0.200 0.000 1.160 261 R HN 0.518 nan 8.270 nan 0.000 0.457 262 N N 1.411 120.177 118.700 0.109 0.000 2.280 262 N HA -0.053 4.711 4.740 0.040 0.000 0.192 262 N C -0.416 175.107 175.510 0.020 0.000 1.109 262 N CA 0.469 53.609 53.050 0.151 0.000 0.855 262 N CB 0.481 39.063 38.487 0.159 0.000 0.974 262 N HN 0.575 nan 8.380 nan 0.000 0.482 263 D N -0.543 119.830 120.400 -0.044 0.000 2.559 263 D HA 0.066 4.730 4.640 0.040 0.000 0.234 263 D C 1.263 177.482 176.300 -0.135 0.000 1.226 263 D CA -0.336 53.594 54.000 -0.115 0.000 0.830 263 D CB -0.263 40.443 40.800 -0.157 0.000 1.028 263 D HN -0.217 nan 8.370 nan 0.000 0.492 264 V N 0.979 120.843 119.914 -0.083 0.000 2.392 264 V HA -0.304 3.839 4.120 0.040 0.000 0.249 264 V C 2.692 178.737 176.094 -0.081 0.000 1.059 264 V CA 2.277 64.534 62.300 -0.071 0.000 1.051 264 V CB -0.803 30.998 31.823 -0.037 0.000 0.658 264 V HN 0.482 nan 8.190 nan 0.000 0.455 265 S N 0.086 115.734 115.700 -0.087 0.000 2.383 265 S HA -0.261 4.232 4.470 0.040 0.000 0.229 265 S C 1.761 176.279 174.600 -0.137 0.000 1.030 265 S CA 1.715 59.871 58.200 -0.073 0.000 1.002 265 S CB -0.460 62.711 63.200 -0.048 0.000 0.829 265 S HN 0.755 nan 8.310 nan 0.000 0.467 266 E N 1.223 121.239 120.200 -0.308 0.000 2.072 266 E HA 0.106 4.480 4.350 0.040 0.000 0.190 266 E C 0.807 177.258 176.600 -0.248 0.000 0.982 266 E CA 0.353 56.397 56.400 -0.594 0.000 0.803 266 E CB -0.316 28.735 29.700 -1.082 0.000 0.755 266 E HN 0.501 nan 8.360 nan 0.000 0.453 270 A N 0.489 123.345 122.820 0.060 0.000 1.975 270 A HA 0.666 5.010 4.320 0.040 0.000 0.215 270 A C 1.446 178.999 177.584 -0.052 0.000 1.170 270 A CA 1.421 53.465 52.037 0.012 0.000 0.656 270 A CB -0.649 18.345 19.000 -0.010 0.000 0.821 270 A HN 1.703 nan 8.150 nan 0.000 0.449 271 A N -0.180 122.602 122.820 -0.063 0.000 2.313 271 A HA 0.423 4.767 4.320 0.040 0.000 0.261 271 A C 0.433 177.991 177.584 -0.042 0.000 1.090 271 A CA 0.167 52.152 52.037 -0.087 0.000 0.807 271 A CB 0.291 19.241 19.000 -0.083 0.000 1.055 271 A HN 0.317 nan 8.150 nan 0.000 0.492 272 D N -0.646 119.729 120.400 -0.042 0.000 2.394 272 D HA 0.230 4.894 4.640 0.040 0.000 0.226 272 D C -0.077 176.239 176.300 0.027 0.000 0.990 272 D CA 0.968 54.965 54.000 -0.005 0.000 0.902 272 D CB 0.267 41.059 40.800 -0.013 0.000 1.038 272 D HN 0.397 nan 8.370 nan 0.000 0.499 273 L N 0.879 122.112 121.223 0.017 0.000 2.434 273 L HA 0.355 4.719 4.340 0.040 0.000 0.260 273 L C -1.170 175.709 176.870 0.015 0.000 0.983 273 L CA -0.962 53.900 54.840 0.037 0.000 0.820 273 L CB 3.006 45.103 42.059 0.063 0.000 1.361 273 L HN -0.169 nan 8.230 nan 0.000 0.410 274 L N 2.620 123.851 121.223 0.012 0.000 2.276 274 L HA 0.479 4.842 4.340 0.040 0.000 0.286 274 L C -1.038 175.853 176.870 0.034 0.000 1.061 274 L CA -0.042 54.808 54.840 0.017 0.000 0.807 274 L CB 0.975 43.036 42.059 0.003 0.000 1.177 274 L HN 0.358 nan 8.230 nan 0.000 0.429 275 L N 5.786 127.040 121.223 0.052 0.000 2.296 275 L HA 0.426 4.790 4.340 0.040 0.000 0.286 275 L C -0.215 176.723 176.870 0.113 0.000 1.023 275 L CA 0.063 54.939 54.840 0.060 0.000 0.812 275 L CB 0.973 43.052 42.059 0.034 0.000 1.223 275 L HN 0.570 nan 8.230 nan 0.000 0.421 276 H N 4.835 123.897 119.070 -0.012 0.000 2.600 276 H HA 0.281 4.860 4.556 0.038 0.000 0.224 276 H C -2.452 172.856 175.328 -0.033 0.000 1.413 276 H CA -1.185 54.854 56.048 -0.015 0.000 1.401 276 H CB 1.530 31.290 29.762 -0.004 0.000 1.772 276 H HN 0.329 nan 8.280 nan 0.000 0.528 277 P HA 0.199 nan 4.420 nan 0.000 0.214 277 P C 0.151 177.214 177.300 -0.396 0.000 1.826 277 P CA -0.105 62.877 63.100 -0.196 0.000 0.977 277 P CB -0.275 31.340 31.700 -0.142 0.000 1.930 278 A N 0.958 123.584 122.820 -0.324 0.000 2.445 278 A HA 0.104 4.447 4.320 0.040 0.000 0.242 278 A C 0.536 177.950 177.584 -0.283 0.000 1.075 278 A CA 0.030 51.900 52.037 -0.279 0.000 0.777 278 A CB -0.053 18.861 19.000 -0.144 0.000 1.013 278 A HN 0.296 nan 8.150 nan 0.000 0.493 279 Y N -0.147 120.069 120.300 -0.141 0.000 2.337 279 Y HA 0.059 4.632 4.550 0.038 0.000 0.293 279 Y C 1.389 177.257 175.900 -0.055 0.000 1.123 279 Y CA 1.854 59.888 58.100 -0.109 0.000 1.201 279 Y CB 0.324 38.730 38.460 -0.090 0.000 1.011 279 Y HN 0.730 nan 8.280 nan 0.000 0.545 280 Q N 0.072 119.946 119.800 0.123 0.000 2.295 280 Q HA 0.382 4.746 4.340 0.040 0.000 0.268 280 Q C -1.882 174.168 176.000 0.083 0.000 1.010 280 Q CA -0.600 55.253 55.803 0.083 0.000 0.856 280 Q CB 2.197 30.979 28.738 0.074 0.000 1.349 280 Q HN 0.059 nan 8.270 nan 0.000 0.412 281 E N 2.166 122.410 120.200 0.072 0.000 2.428 281 E HA 0.413 4.787 4.350 0.040 0.000 0.307 281 E C -0.738 175.883 176.600 0.034 0.000 0.902 281 E CA 0.492 56.940 56.400 0.081 0.000 0.799 281 E CB 1.208 30.990 29.700 0.137 0.000 1.351 281 E HN 0.702 nan 8.360 nan 0.000 0.392 282 A N 3.191 126.023 122.820 0.020 0.000 1.908 282 A HA 0.152 4.496 4.320 0.040 0.000 0.218 282 A C 1.472 178.985 177.584 -0.118 0.000 1.181 282 A CA 2.408 54.437 52.037 -0.014 0.000 0.627 282 A CB -0.180 18.831 19.000 0.018 0.000 0.818 282 A HN 0.699 nan 8.150 nan 0.000 0.445 283 A N -3.622 119.067 122.820 -0.218 0.000 1.761 283 A HA 0.529 4.872 4.320 0.040 0.000 0.168 283 A C 1.313 178.664 177.584 -0.388 0.000 1.884 283 A CA 0.929 52.593 52.037 -0.622 0.000 1.217 283 A CB -0.419 17.949 19.000 -1.053 0.000 0.934 283 A HN 2.092 nan 8.150 nan 0.000 0.682 284 G N -0.084 108.580 108.800 -0.226 0.000 3.002 284 G HA2 -0.044 3.939 3.960 0.040 0.000 0.224 284 G HA3 -0.044 3.939 3.960 0.040 0.000 0.224 284 G C 0.371 175.292 174.900 0.034 0.000 1.013 284 G CA 0.024 45.083 45.100 -0.068 0.000 1.200 284 G HN 0.537 nan 8.290 nan 0.000 0.589 285 I N 0.385 120.987 120.570 0.053 0.000 2.194 285 I HA -0.274 3.920 4.170 0.040 0.000 0.246 285 I C 2.955 179.076 176.117 0.005 0.000 1.093 285 I CA 2.172 63.534 61.300 0.103 0.000 1.355 285 I CB -0.359 37.688 38.000 0.077 0.000 1.046 285 I HN 0.634 nan 8.210 nan 0.000 0.413 286 V N -0.776 119.091 119.914 -0.079 0.000 2.568 286 V HA -0.242 3.901 4.120 0.040 0.000 0.253 286 V C 2.222 178.238 176.094 -0.131 0.000 1.072 286 V CA 1.543 63.774 62.300 -0.116 0.000 1.084 286 V CB -1.011 30.722 31.823 -0.149 0.000 0.676 286 V HN 0.387 nan 8.190 nan 0.000 0.469 287 L N -0.847 120.282 121.223 -0.156 0.000 2.017 287 L HA -0.117 4.246 4.340 0.040 0.000 0.208 287 L C 2.566 179.375 176.870 -0.101 0.000 1.073 287 L CA 1.383 56.153 54.840 -0.116 0.000 0.745 287 L CB -0.594 41.428 42.059 -0.061 0.000 0.894 287 L HN 0.325 nan 8.230 nan 0.000 0.432 288 L N -0.598 120.562 121.223 -0.105 0.000 2.179 288 L HA -0.083 4.280 4.340 0.040 0.000 0.208 288 L C 2.425 179.233 176.870 -0.104 0.000 1.096 288 L CA 1.357 56.085 54.840 -0.187 0.000 0.779 288 L CB -0.678 41.170 42.059 -0.352 0.000 0.922 288 L HN 0.184 nan 8.230 nan 0.000 0.443 289 E N -0.266 119.901 120.200 -0.054 0.000 2.085 289 E HA -0.258 4.115 4.350 0.040 0.000 0.194 289 E C 2.296 178.898 176.600 0.003 0.000 0.994 289 E CA 1.277 57.672 56.400 -0.008 0.000 0.801 289 E CB -0.220 29.474 29.700 -0.009 0.000 0.743 289 E HN 0.504 nan 8.360 nan 0.000 0.453 290 A N 1.339 124.145 122.820 -0.024 0.000 1.883 290 A HA -0.207 4.137 4.320 0.040 0.000 0.217 290 A C 2.195 179.777 177.584 -0.002 0.000 1.186 290 A CA 1.253 53.281 52.037 -0.014 0.000 0.624 290 A CB -0.709 18.268 19.000 -0.038 0.000 0.822 290 A HN 0.156 nan 8.150 nan 0.000 0.444 291 I N 0.293 120.845 120.570 -0.029 0.000 2.118 291 I HA -0.314 3.880 4.170 0.040 0.000 0.241 291 I C 2.908 179.071 176.117 0.076 0.000 1.070 291 I CA 2.143 63.439 61.300 -0.006 0.000 1.327 291 I CB -0.921 37.054 38.000 -0.042 0.000 1.034 291 I HN 0.582 nan 8.210 nan 0.000 0.405 292 T N -0.760 113.852 114.554 0.096 0.000 2.881 292 T HA -0.065 4.308 4.350 0.040 0.000 0.270 292 T C 1.752 176.604 174.700 0.253 0.000 1.068 292 T CA 0.998 63.220 62.100 0.204 0.000 1.131 292 T CB -0.347 68.657 68.868 0.226 0.000 0.871 292 T HN 0.380 nan 8.240 nan 0.000 0.479 293 A N 0.806 123.725 122.820 0.164 0.000 2.208 293 A HA 0.551 4.895 4.320 0.040 0.000 0.209 293 A C 2.021 179.694 177.584 0.148 0.000 1.161 293 A CA 0.642 52.780 52.037 0.168 0.000 0.782 293 A CB -1.155 17.901 19.000 0.095 0.000 0.816 293 A HN 1.481 nan 8.150 nan 0.000 0.477 294 G N -1.451 107.404 108.800 0.093 0.000 2.176 294 G HA2 -0.160 3.824 3.960 0.040 0.000 0.252 294 G HA3 -0.160 3.824 3.960 0.040 0.000 0.252 294 G C -0.098 174.816 174.900 0.023 0.000 1.024 294 G CA 0.398 45.501 45.100 0.004 0.000 0.755 294 G HN 1.047 nan 8.290 nan 0.000 0.507 295 L N 1.196 122.437 121.223 0.030 0.000 2.276 295 L HA 0.708 5.072 4.340 0.040 0.000 0.286 295 L C -1.993 174.882 176.870 0.008 0.000 1.024 295 L CA -2.585 52.270 54.840 0.025 0.000 0.826 295 L CB 1.153 43.222 42.059 0.017 0.000 1.211 295 L HN -0.100 nan 8.230 nan 0.000 0.422 296 P HA 0.208 nan 4.420 nan 0.000 0.270 296 P C -1.277 175.978 177.300 -0.074 0.000 1.223 296 P CA -0.177 62.919 63.100 -0.007 0.000 0.785 296 P CB 0.884 32.716 31.700 0.220 0.000 0.923 297 V N 2.959 122.742 119.914 -0.219 0.000 2.638 297 V HA 0.351 4.494 4.120 0.040 0.000 0.306 297 V C -0.215 175.755 176.094 -0.206 0.000 1.052 297 V CA -0.575 61.627 62.300 -0.163 0.000 0.885 297 V CB 1.699 33.430 31.823 -0.153 0.000 0.999 297 V HN 0.311 nan 8.190 nan 0.000 0.424 298 L N 4.108 125.282 121.223 -0.082 0.000 2.287 298 L HA 0.773 5.137 4.340 0.040 0.000 0.287 298 L C 0.073 176.949 176.870 0.011 0.000 1.022 298 L CA 0.099 54.913 54.840 -0.044 0.000 0.814 298 L CB 1.665 43.736 42.059 0.020 0.000 1.217 298 L HN 0.762 nan 8.230 nan 0.000 0.420 299 T N 0.718 115.278 114.554 0.011 0.000 2.647 299 T HA 0.632 5.006 4.350 0.040 0.000 0.295 299 T C -0.786 173.952 174.700 0.063 0.000 1.126 299 T CA -0.267 61.868 62.100 0.059 0.000 1.040 299 T CB 2.053 70.965 68.868 0.074 0.000 1.472 299 T HN 0.652 nan 8.240 nan 0.000 0.500 300 T N -0.025 114.570 114.554 0.068 0.000 2.885 300 T HA 0.711 5.084 4.350 0.040 0.000 0.285 300 T C 1.313 176.051 174.700 0.064 0.000 1.019 300 T CA -0.186 61.958 62.100 0.073 0.000 1.010 300 T CB 1.439 70.320 68.868 0.022 0.000 1.022 300 T HN 0.726 nan 8.240 nan 0.000 0.466 301 A N 1.676 124.535 122.820 0.066 0.000 2.070 301 A HA 0.010 4.354 4.320 0.040 0.000 0.220 301 A C 2.287 179.906 177.584 0.058 0.000 1.159 301 A CA 1.596 53.668 52.037 0.058 0.000 0.656 301 A CB -1.209 17.822 19.000 0.050 0.000 0.800 301 A HN 1.364 nan 8.150 nan 0.000 0.453 302 V N -2.863 117.081 119.914 0.050 0.000 2.913 302 V HA -0.089 4.054 4.120 0.040 0.000 0.260 302 V C 1.121 177.249 176.094 0.055 0.000 1.098 302 V CA 0.262 62.588 62.300 0.044 0.000 1.121 302 V CB -2.160 29.681 31.823 0.030 0.000 0.714 302 V HN 0.471 nan 8.190 nan 0.000 0.487 303 C N 2.410 121.754 119.300 0.073 0.000 2.632 303 C HA 0.541 5.025 4.460 0.040 0.000 0.415 303 C C 2.334 177.385 174.990 0.102 0.000 1.332 303 C CA 0.227 59.299 59.018 0.089 0.000 1.874 303 C CB -0.071 27.744 27.740 0.124 0.000 2.596 303 C HN 0.638 nan 8.230 nan 0.000 0.590 304 G N 1.475 110.316 108.800 0.067 0.000 2.469 304 G HA2 -0.224 3.760 3.960 0.040 0.000 0.220 304 G HA3 -0.224 3.760 3.960 0.040 0.000 0.220 304 G C 0.912 175.994 174.900 0.303 0.000 1.136 304 G CA 1.071 46.234 45.100 0.105 0.000 0.759 304 G HN 0.806 nan 8.290 nan 0.000 0.562 305 Y N 0.763 121.128 120.300 0.107 0.000 2.468 305 Y HA 0.497 5.071 4.550 0.039 0.000 0.268 305 Y C 2.557 178.428 175.900 -0.048 0.000 1.177 305 Y CA -0.854 57.291 58.100 0.073 0.000 1.265 305 Y CB -0.447 38.073 38.460 0.101 0.000 1.103 305 Y HN 0.259 nan 8.280 nan 0.000 0.522 306 A N 0.258 123.158 122.820 0.134 0.000 1.978 306 A HA -0.279 4.065 4.320 0.040 0.000 0.220 306 A C 1.954 179.527 177.584 -0.018 0.000 1.170 306 A CA 2.158 54.226 52.037 0.052 0.000 0.636 306 A CB -1.095 17.947 19.000 0.070 0.000 0.810 306 A HN 0.702 nan 8.150 nan 0.000 0.448 307 H N -3.539 115.536 119.070 0.008 0.000 2.457 307 H HA -0.168 4.412 4.556 0.040 0.000 0.297 307 H C 1.597 176.842 175.328 -0.137 0.000 1.092 307 H CA 1.758 57.751 56.048 -0.092 0.000 1.309 307 H CB -0.691 28.980 29.762 -0.151 0.000 1.382 307 H HN 0.490 nan 8.280 nan 0.000 0.535 308 Y N 0.631 120.562 120.300 -0.615 0.000 2.333 308 Y HA -0.112 4.462 4.550 0.040 0.000 0.290 308 Y C 2.204 177.856 175.900 -0.414 0.000 1.144 308 Y CA 0.730 58.539 58.100 -0.484 0.000 1.228 308 Y CB -0.049 38.104 38.460 -0.512 0.000 0.985 308 Y HN 0.292 nan 8.280 nan 0.000 0.542 309 I N -0.661 119.814 120.570 -0.158 0.000 2.252 309 I HA -0.245 3.948 4.170 0.040 0.000 0.245 309 I C 2.498 178.479 176.117 -0.227 0.000 1.102 309 I CA 1.415 62.584 61.300 -0.218 0.000 1.385 309 I CB -1.751 36.134 38.000 -0.192 0.000 1.064 309 I HN 0.150 nan 8.210 nan 0.000 0.414 310 A N 0.694 123.424 122.820 -0.149 0.000 1.898 310 A HA -0.179 4.165 4.320 0.040 0.000 0.216 310 A C 1.976 179.500 177.584 -0.101 0.000 1.181 310 A CA 1.652 53.628 52.037 -0.101 0.000 0.620 310 A CB -0.520 18.456 19.000 -0.041 0.000 0.819 310 A HN 0.344 nan 8.150 nan 0.000 0.442 311 D N 0.380 120.705 120.400 -0.125 0.000 2.097 311 D HA -0.073 4.591 4.640 0.040 0.000 0.195 311 D C 2.097 178.245 176.300 -0.254 0.000 0.989 311 D CA 1.686 55.621 54.000 -0.109 0.000 0.827 311 D CB -0.484 40.291 40.800 -0.043 0.000 0.966 311 D HN 0.425 nan 8.370 nan 0.000 0.456 312 A N 0.431 122.874 122.820 -0.627 0.000 2.168 312 A HA -0.115 4.229 4.320 0.040 0.000 0.215 312 A C 0.853 178.330 177.584 -0.179 0.000 1.152 312 A CA 0.830 52.484 52.037 -0.638 0.000 0.716 312 A CB -0.473 18.041 19.000 -0.809 0.000 0.794 312 A HN 0.260 nan 8.150 nan 0.000 0.465 313 N N -2.088 116.522 118.700 -0.150 0.000 2.738 313 N HA -0.189 4.575 4.740 0.040 0.000 0.249 313 N C 0.165 175.641 175.510 -0.057 0.000 1.047 313 N CA 1.029 54.054 53.050 -0.041 0.000 0.707 313 N CB -1.950 36.579 38.487 0.070 0.000 0.937 313 N HN 0.920 nan 8.380 nan 0.000 0.545 314 C N -1.364 117.742 119.300 -0.324 0.000 2.994 314 C HA 0.915 5.399 4.460 0.040 0.000 0.250 314 C C 1.061 175.437 174.990 -1.024 0.000 1.814 314 C CA 0.160 58.914 59.018 -0.439 0.000 1.730 314 C CB -0.025 27.608 27.740 -0.178 0.000 3.258 314 C HN 0.844 nan 8.230 nan 0.000 0.472 315 G N 0.336 108.123 108.800 -1.689 0.000 2.344 315 G HA2 0.496 4.480 3.960 0.040 0.000 0.282 315 G HA3 0.496 4.480 3.960 0.040 0.000 0.282 315 G C -1.403 172.880 174.900 -1.029 0.000 1.281 315 G CA -0.023 43.962 45.100 -1.857 0.000 0.877 315 G HN 0.267 nan 8.290 nan 0.000 0.494 316 T N 0.060 114.267 114.554 -0.577 0.000 2.848 316 T HA 0.589 4.963 4.350 0.040 0.000 0.285 316 T C -0.664 173.966 174.700 -0.118 0.000 0.995 316 T CA -0.350 61.631 62.100 -0.198 0.000 0.970 316 T CB 1.895 70.755 68.868 -0.013 0.000 0.976 316 T HN 0.721 nan 8.240 nan 0.000 0.441 317 V N 4.805 124.681 119.914 -0.063 0.000 2.350 317 V HA 0.366 4.510 4.120 0.040 0.000 0.276 317 V C 0.063 176.164 176.094 0.011 0.000 1.028 317 V CA -0.934 61.354 62.300 -0.019 0.000 0.860 317 V CB 0.918 32.733 31.823 -0.013 0.000 0.990 317 V HN 0.735 nan 8.190 nan 0.000 0.453 318 I N 4.478 125.071 120.570 0.038 0.000 2.471 318 I HA 0.355 4.549 4.170 0.040 0.000 0.286 318 I C 0.903 177.055 176.117 0.060 0.000 1.079 318 I CA 0.278 61.604 61.300 0.044 0.000 1.398 318 I CB 1.011 39.066 38.000 0.093 0.000 1.403 318 I HN 0.686 nan 8.210 nan 0.000 0.530 319 A N 7.383 130.218 122.820 0.024 0.000 2.313 319 A HA 0.339 4.682 4.320 0.040 0.000 0.261 319 A C 0.364 177.979 177.584 0.051 0.000 1.090 319 A CA -0.448 51.607 52.037 0.030 0.000 0.807 319 A CB 0.445 19.450 19.000 0.008 0.000 1.055 319 A HN 0.665 nan 8.150 nan 0.000 0.492 320 E N 1.254 121.487 120.200 0.053 0.000 2.277 320 E HA 0.419 4.793 4.350 0.040 0.000 0.274 320 E C -2.015 174.607 176.600 0.037 0.000 1.022 320 E CA -1.438 55.001 56.400 0.065 0.000 0.853 320 E CB 0.472 30.208 29.700 0.059 0.000 1.086 320 E HN 0.536 nan 8.360 nan 0.000 0.397 321 P HA 0.118 nan 4.420 nan 0.000 0.271 321 P C -0.286 177.067 177.300 0.089 0.000 1.216 321 P CA -0.325 62.819 63.100 0.073 0.000 0.776 321 P CB 0.240 31.973 31.700 0.056 0.000 0.881 322 F N 2.069 122.011 119.950 -0.013 0.000 2.608 322 F HA 0.102 4.653 4.527 0.040 0.000 0.380 322 F C 0.655 176.445 175.800 -0.015 0.000 1.083 322 F CA 0.492 58.474 58.000 -0.029 0.000 1.266 322 F CB 0.539 39.499 39.000 -0.068 0.000 1.076 322 F HN 0.275 nan 8.300 nan 0.000 0.574 323 S N 5.323 120.553 115.700 -0.784 0.000 2.498 323 S HA 0.180 4.674 4.470 0.040 0.000 0.324 323 S C 0.625 174.638 174.600 -0.979 0.000 1.071 323 S CA -0.772 57.055 58.200 -0.622 0.000 1.113 323 S CB 1.364 64.367 63.200 -0.328 0.000 0.976 323 S HN 0.901 nan 8.310 nan 0.000 0.462 324 Q N 3.889 123.320 119.800 -0.614 0.000 2.096 324 Q HA -0.148 4.216 4.340 0.040 0.000 0.204 324 Q C 1.327 177.220 176.000 -0.179 0.000 0.982 324 Q CA 2.376 58.021 55.803 -0.264 0.000 0.850 324 Q CB -0.168 28.628 28.738 0.097 0.000 0.901 324 Q HN 0.847 nan 8.270 nan 0.000 0.422 325 E N 0.092 120.205 120.200 -0.146 0.000 2.085 325 E HA -0.237 4.137 4.350 0.040 0.000 0.194 325 E C 1.838 178.374 176.600 -0.106 0.000 0.994 325 E CA 1.490 57.835 56.400 -0.091 0.000 0.801 325 E CB -0.242 29.417 29.700 -0.067 0.000 0.743 325 E HN 0.520 nan 8.360 nan 0.000 0.453 326 Q N 0.060 119.757 119.800 -0.171 0.000 2.050 326 Q HA -0.187 4.177 4.340 0.040 0.000 0.202 326 Q C 2.165 178.100 176.000 -0.109 0.000 0.980 326 Q CA 1.188 56.907 55.803 -0.140 0.000 0.840 326 Q CB -0.153 28.481 28.738 -0.174 0.000 0.898 326 Q HN 0.296 nan 8.270 nan 0.000 0.424 327 L N 1.688 122.813 121.223 -0.163 0.000 2.042 327 L HA -0.222 4.142 4.340 0.040 0.000 0.210 327 L C 1.704 178.579 176.870 0.009 0.000 1.076 327 L CA 1.914 56.732 54.840 -0.038 0.000 0.749 327 L CB -0.825 41.264 42.059 0.049 0.000 0.893 327 L HN 0.242 nan 8.230 nan 0.000 0.432 328 N N -0.147 118.551 118.700 -0.004 0.000 2.061 328 N HA -0.240 4.524 4.740 0.040 0.000 0.193 328 N C 1.870 177.389 175.510 0.015 0.000 1.030 328 N CA 1.580 54.639 53.050 0.015 0.000 0.856 328 N CB -0.359 38.133 38.487 0.008 0.000 1.023 328 N HN 0.477 nan 8.380 nan 0.000 0.424 329 E N 0.766 120.967 120.200 0.001 0.000 2.072 329 E HA -0.021 4.352 4.350 0.040 0.000 0.191 329 E C 1.840 178.455 176.600 0.024 0.000 0.985 329 E CA 0.522 56.926 56.400 0.006 0.000 0.801 329 E CB -0.259 29.437 29.700 -0.006 0.000 0.750 329 E HN 0.066 nan 8.360 nan 0.000 0.452 330 V N 0.790 120.724 119.914 0.034 0.000 2.343 330 V HA -0.228 3.916 4.120 0.040 0.000 0.247 330 V C 2.427 178.578 176.094 0.095 0.000 1.051 330 V CA 1.695 64.041 62.300 0.076 0.000 1.036 330 V CB -0.596 31.276 31.823 0.081 0.000 0.654 330 V HN 0.333 nan 8.190 nan 0.000 0.451 331 L N 0.235 121.502 121.223 0.074 0.000 2.017 331 L HA -0.150 4.214 4.340 0.040 0.000 0.208 331 L C 2.568 179.472 176.870 0.057 0.000 1.073 331 L CA 2.077 56.962 54.840 0.075 0.000 0.745 331 L CB -0.760 41.336 42.059 0.061 0.000 0.894 331 L HN 0.187 nan 8.230 nan 0.000 0.432 332 R N -0.709 119.815 120.500 0.039 0.000 2.083 332 R HA -0.187 4.177 4.340 0.040 0.000 0.237 332 R C 2.360 178.669 176.300 0.015 0.000 1.137 332 R CA 1.956 58.071 56.100 0.025 0.000 0.951 332 R CB -0.102 30.209 30.300 0.018 0.000 0.851 332 R HN 0.247 nan 8.270 nan 0.000 0.434 333 K N -0.111 120.299 120.400 0.015 0.000 2.026 333 K HA -0.058 4.286 4.320 0.040 0.000 0.208 333 K C 2.169 178.752 176.600 -0.029 0.000 1.048 333 K CA 1.181 57.462 56.287 -0.009 0.000 0.929 333 K CB -0.831 31.666 32.500 -0.005 0.000 0.713 333 K HN 0.530 nan 8.250 nan 0.000 0.439 334 A N 0.821 123.652 122.820 0.019 0.000 1.940 334 A HA -0.041 4.302 4.320 0.040 0.000 0.219 334 A C 2.242 179.829 177.584 0.004 0.000 1.176 334 A CA 1.604 53.654 52.037 0.022 0.000 0.631 334 A CB -0.548 18.586 19.000 0.223 0.000 0.814 334 A HN 0.372 nan 8.150 nan 0.000 0.446 335 L N -0.404 120.831 121.223 0.019 0.000 2.313 335 L HA -0.061 4.303 4.340 0.040 0.000 0.214 335 L C 2.547 179.411 176.870 -0.011 0.000 1.119 335 L CA 1.507 56.353 54.840 0.010 0.000 0.809 335 L CB -0.334 41.737 42.059 0.019 0.000 0.933 335 L HN 0.647 nan 8.230 nan 0.000 0.449 336 T N -4.662 109.879 114.554 -0.021 0.000 3.037 336 T HA 0.041 4.414 4.350 0.040 0.000 0.251 336 T C 0.901 175.571 174.700 -0.049 0.000 1.079 336 T CA -0.105 61.978 62.100 -0.028 0.000 1.067 336 T CB 0.120 68.976 68.868 -0.021 0.000 0.948 336 T HN 0.214 nan 8.240 nan 0.000 0.496 337 Q N 1.406 121.160 119.800 -0.076 0.000 2.560 337 Q HA 0.488 4.852 4.340 0.040 0.000 0.238 337 Q C 0.599 176.521 176.000 -0.129 0.000 1.079 337 Q CA -0.434 55.304 55.803 -0.109 0.000 0.866 337 Q CB 1.436 30.087 28.738 -0.145 0.000 1.153 337 Q HN 0.192 nan 8.270 nan 0.000 0.530 338 S N 2.387 118.033 115.700 -0.091 0.000 2.365 338 S HA -0.146 4.347 4.470 0.040 0.000 0.225 338 S C -0.707 173.829 174.600 -0.106 0.000 1.039 338 S CA 1.437 59.588 58.200 -0.082 0.000 1.033 338 S CB -0.730 62.438 63.200 -0.054 0.000 0.887 338 S HN 0.536 nan 8.310 nan 0.000 0.447 339 P HA -0.069 nan 4.420 nan 0.000 0.216 339 P C 1.584 178.770 177.300 -0.189 0.000 1.150 339 P CA 0.616 63.644 63.100 -0.121 0.000 0.837 339 P CB -0.051 31.585 31.700 -0.106 0.000 0.786 340 L N -0.904 120.151 121.223 -0.280 0.000 1.994 340 L HA -0.044 4.320 4.340 0.040 0.000 0.208 340 L C 1.536 178.046 176.870 -0.600 0.000 1.071 340 L CA 1.496 56.025 54.840 -0.518 0.000 0.745 340 L CB -0.842 40.837 42.059 -0.633 0.000 0.892 340 L HN -0.228 nan 8.230 nan 0.000 0.431 344 W N 1.312 122.601 121.300 -0.019 0.000 2.321 344 W HA -0.046 4.637 4.660 0.039 0.000 0.306 344 W C 2.717 179.223 176.519 -0.022 0.000 1.217 344 W CA 1.892 59.226 57.345 -0.019 0.000 1.257 344 W CB -1.090 28.359 29.460 -0.019 0.000 1.145 344 W HN 0.561 nan 8.180 nan 0.000 0.509 345 A N -0.223 122.723 122.820 0.210 0.000 1.902 345 A HA -0.238 4.106 4.320 0.040 0.000 0.217 345 A C 1.985 179.585 177.584 0.027 0.000 1.181 345 A CA 1.985 54.075 52.037 0.088 0.000 0.623 345 A CB -0.938 18.094 19.000 0.053 0.000 0.818 345 A HN 0.389 nan 8.150 nan 0.000 0.443 346 E N -0.033 120.185 120.200 0.030 0.000 2.077 346 E HA -0.229 4.145 4.350 0.040 0.000 0.193 346 E C 1.688 178.322 176.600 0.058 0.000 0.989 346 E CA 1.380 57.783 56.400 0.005 0.000 0.800 346 E CB -0.147 29.556 29.700 0.004 0.000 0.746 346 E HN 0.558 nan 8.360 nan 0.000 0.452 347 N N 0.704 119.466 118.700 0.102 0.000 2.120 347 N HA -0.162 4.601 4.740 0.040 0.000 0.188 347 N C 1.648 177.255 175.510 0.163 0.000 1.024 347 N CA 1.388 54.526 53.050 0.147 0.000 0.852 347 N CB -0.587 37.992 38.487 0.153 0.000 1.003 347 N HN 0.281 nan 8.380 nan 0.000 0.424 348 A N 1.663 124.540 122.820 0.095 0.000 1.877 348 A HA -0.131 4.213 4.320 0.040 0.000 0.216 348 A C 2.255 179.907 177.584 0.113 0.000 1.186 348 A CA 1.289 53.372 52.037 0.077 0.000 0.620 348 A CB -0.461 18.553 19.000 0.024 0.000 0.822 348 A HN 0.235 nan 8.150 nan 0.000 0.443 349 R N -1.718 118.790 120.500 0.013 0.000 2.091 349 R HA -0.185 4.179 4.340 0.040 0.000 0.238 349 R C 2.282 178.655 176.300 0.121 0.000 1.136 349 R CA 1.733 57.779 56.100 -0.090 0.000 0.959 349 R CB -0.626 29.343 30.300 -0.553 0.000 0.856 349 R HN 0.817 nan 8.270 nan 0.000 0.437 350 H N -0.241 118.868 119.070 0.066 0.000 2.352 350 H HA -0.204 4.375 4.556 0.039 0.000 0.299 350 H C 1.849 177.273 175.328 0.160 0.000 1.097 350 H CA 1.905 58.019 56.048 0.111 0.000 1.311 350 H CB -0.308 29.512 29.762 0.096 0.000 1.377 350 H HN 0.238 nan 8.280 nan 0.000 0.504 351 Y N 0.316 120.626 120.300 0.017 0.000 2.181 351 Y HA -0.139 4.435 4.550 0.039 0.000 0.288 351 Y C 2.653 178.539 175.900 -0.023 0.000 1.146 351 Y CA 1.598 59.680 58.100 -0.031 0.000 1.164 351 Y CB -0.730 37.752 38.460 0.037 0.000 0.982 351 Y HN 0.358 nan 8.280 nan 0.000 0.515 352 A N -0.363 122.575 122.820 0.198 0.000 2.019 352 A HA -0.182 4.162 4.320 0.040 0.000 0.219 352 A C 1.693 179.389 177.584 0.188 0.000 1.164 352 A CA 2.000 54.163 52.037 0.210 0.000 0.644 352 A CB -0.585 18.599 19.000 0.307 0.000 0.805 352 A HN 0.495 nan 8.150 nan 0.000 0.449 353 D N -1.207 119.251 120.400 0.098 0.000 2.347 353 D HA -0.013 4.650 4.640 0.040 0.000 0.213 353 D C 1.630 177.892 176.300 -0.064 0.000 0.985 353 D CA 1.627 55.653 54.000 0.043 0.000 0.879 353 D CB 0.100 40.944 40.800 0.072 0.000 0.919 353 D HN 0.638 nan 8.370 nan 0.000 0.526 354 T N -3.589 110.858 114.554 -0.177 0.000 3.004 354 T HA 0.170 4.544 4.350 0.040 0.000 0.266 354 T C 0.682 175.243 174.700 -0.232 0.000 0.986 354 T CA -0.417 61.547 62.100 -0.226 0.000 0.902 354 T CB 0.991 69.638 68.868 -0.368 0.000 1.118 354 T HN -0.218 nan 8.240 nan 0.000 0.522 355 Q N 1.531 121.166 119.800 -0.274 0.000 2.387 355 Q HA 0.413 4.776 4.340 0.040 0.000 0.273 355 Q C -1.547 174.371 176.000 -0.137 0.000 1.089 355 Q CA -0.562 55.052 55.803 -0.315 0.000 0.824 355 Q CB 2.113 30.410 28.738 -0.736 0.000 1.367 355 Q HN 0.175 nan 8.270 nan 0.000 0.443 356 D N 2.131 122.474 120.400 -0.095 0.000 2.435 356 D HA 0.160 4.824 4.640 0.040 0.000 0.230 356 D C -0.001 176.173 176.300 -0.210 0.000 1.215 356 D CA 0.103 54.080 54.000 -0.038 0.000 0.947 356 D CB -0.043 40.767 40.800 0.016 0.000 1.048 356 D HN 0.401 nan 8.370 nan 0.000 0.512 357 L N 3.077 123.952 121.223 -0.581 0.000 2.818 357 L HA 0.185 4.548 4.340 0.040 0.000 0.243 357 L C 0.107 176.514 176.870 -0.772 0.000 1.185 357 L CA -0.157 54.187 54.840 -0.827 0.000 0.988 357 L CB -0.057 41.371 42.059 -1.052 0.000 1.292 357 L HN 0.391 nan 8.230 nan 0.000 0.519 358 Y N -2.290 117.992 120.300 -0.029 0.000 2.435 358 Y HA 0.044 4.617 4.550 0.039 0.000 0.270 358 Y C 2.448 178.351 175.900 0.005 0.000 1.093 358 Y CA 0.246 58.341 58.100 -0.009 0.000 1.226 358 Y CB 0.079 38.524 38.460 -0.024 0.000 1.289 358 Y HN 0.114 nan 8.280 nan 0.000 0.529 359 S N 0.786 116.573 115.700 0.144 0.000 2.607 359 S HA -0.061 4.433 4.470 0.040 0.000 0.224 359 S C 1.786 176.445 174.600 0.098 0.000 0.969 359 S CA 0.170 58.434 58.200 0.107 0.000 0.927 359 S CB -0.502 62.752 63.200 0.089 0.000 0.772 359 S HN 0.519 nan 8.310 nan 0.000 0.533 360 L N 2.328 123.621 121.223 0.116 0.000 2.010 360 L HA -0.093 4.271 4.340 0.040 0.000 0.219 360 L C -0.696 176.249 176.870 0.125 0.000 1.077 360 L CA 2.063 56.993 54.840 0.150 0.000 0.773 360 L CB -1.194 40.990 42.059 0.208 0.000 0.892 360 L HN 0.255 nan 8.230 nan 0.000 0.436 361 P HA -0.167 nan 4.420 nan 0.000 0.216 361 P C 1.126 178.457 177.300 0.053 0.000 1.150 361 P CA 1.431 64.558 63.100 0.044 0.000 0.837 361 P CB -0.166 31.519 31.700 -0.025 0.000 0.786 362 E N 0.542 120.771 120.200 0.049 0.000 2.072 362 E HA -0.125 4.249 4.350 0.040 0.000 0.191 362 E C 1.974 178.613 176.600 0.065 0.000 0.985 362 E CA 1.094 57.523 56.400 0.049 0.000 0.801 362 E CB -0.372 29.351 29.700 0.038 0.000 0.750 362 E HN 0.396 nan 8.360 nan 0.000 0.452 363 K N 0.694 121.141 120.400 0.078 0.000 2.057 363 K HA -0.028 4.316 4.320 0.040 0.000 0.206 363 K C 2.198 178.855 176.600 0.095 0.000 1.050 363 K CA 1.042 57.379 56.287 0.084 0.000 0.935 363 K CB -0.105 32.451 32.500 0.093 0.000 0.715 363 K HN 0.019 nan 8.250 nan 0.000 0.439 364 A N 1.641 124.533 122.820 0.120 0.000 1.902 364 A HA -0.112 4.232 4.320 0.040 0.000 0.217 364 A C 2.394 180.044 177.584 0.110 0.000 1.181 364 A CA 1.812 53.930 52.037 0.135 0.000 0.623 364 A CB -0.701 18.407 19.000 0.180 0.000 0.818 364 A HN 0.323 nan 8.150 nan 0.000 0.443 365 A N 0.178 123.060 122.820 0.104 0.000 1.940 365 A HA -0.209 4.135 4.320 0.040 0.000 0.219 365 A C 1.732 179.357 177.584 0.069 0.000 1.176 365 A CA 1.937 54.031 52.037 0.096 0.000 0.631 365 A CB -0.621 18.434 19.000 0.091 0.000 0.814 365 A HN 0.485 nan 8.150 nan 0.000 0.446 366 D N 0.136 120.574 120.400 0.064 0.000 2.123 366 D HA -0.146 4.518 4.640 0.040 0.000 0.196 366 D C 1.837 178.158 176.300 0.035 0.000 0.992 366 D CA 1.342 55.372 54.000 0.051 0.000 0.833 366 D CB -0.386 40.444 40.800 0.050 0.000 0.954 366 D HN 0.551 nan 8.370 nan 0.000 0.455 367 I N 0.559 121.153 120.570 0.038 0.000 2.252 367 I HA -0.212 3.982 4.170 0.040 0.000 0.245 367 I C 2.399 178.513 176.117 -0.005 0.000 1.102 367 I CA 0.710 62.022 61.300 0.020 0.000 1.385 367 I CB -0.111 37.906 38.000 0.028 0.000 1.064 367 I HN -0.057 nan 8.210 nan 0.000 0.414 368 I N 0.474 121.043 120.570 -0.001 0.000 2.252 368 I HA -0.252 3.942 4.170 0.040 0.000 0.245 368 I C 2.456 178.522 176.117 -0.085 0.000 1.102 368 I CA 1.940 63.213 61.300 -0.045 0.000 1.385 368 I CB -0.414 37.576 38.000 -0.016 0.000 1.064 368 I HN 0.379 nan 8.210 nan 0.000 0.414 369 T N -1.886 112.628 114.554 -0.067 0.000 3.060 369 T HA 0.179 4.553 4.350 0.040 0.000 0.249 369 T C 1.171 175.848 174.700 -0.037 0.000 1.079 369 T CA 0.001 62.031 62.100 -0.117 0.000 1.013 369 T CB -0.509 68.314 68.868 -0.074 0.000 0.975 369 T HN 0.266 nan 8.240 nan 0.000 0.518 370 G N 0.891 109.682 108.800 -0.014 0.000 2.202 370 G HA2 0.435 4.419 3.960 0.040 0.000 0.251 370 G HA3 0.435 4.419 3.960 0.040 0.000 0.251 370 G C 0.739 175.637 174.900 -0.004 0.000 1.219 370 G CA 0.121 45.222 45.100 0.002 0.000 0.943 370 G HN 1.100 nan 8.290 nan 0.000 0.465 371 G N 0.000 108.807 108.800 0.011 0.000 5.446 371 G HA2 0.000 3.984 3.960 0.040 0.000 0.244 371 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 371 G CA 0.000 45.106 45.100 0.010 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925