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 1rlu_1_A DATA FIRST_RESID 8 DATA SEQUENCE LAVIKVVGIG GGGVNAVNRM IEQGLKGVEF IAINTDAQAL LMSDADVKLD DATA SEQUENCE VGRDSTRGLG AGADPEVGRK AAEDAKDEIE ELLRGADMVF VTAGEGGGTG DATA SEQUENCE TGGAPVVASI ARKLGALTVG VVTRPFSFEG KRRSNQAENG IAALRESCDT DATA SEQUENCE LIVIPNDRLL QMGDAAVSLM DAFRSADEVL LNGVQGITDL ITTPGLINVD DATA SEQUENCE FADVKGIMSG AGTALMGIGS ARGEGRSLKA AEIAINSPLL EASMEGAQGV DATA SEQUENCE LMSIAGGSDL GLFEINEAAS LVQDAAHPDA NIIFGTVIDD SLGDEVRVTV DATA SEQUENCE IAAGF 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.802 176.870 -0.113 0.000 1.165 8 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 8 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 9 A N 3.501 126.225 122.820 -0.160 0.000 2.488 9 A HA 0.606 4.927 4.320 0.001 0.000 0.249 9 A C -0.200 177.243 177.584 -0.235 0.000 1.083 9 A CA -0.117 51.719 52.037 -0.336 0.000 0.768 9 A CB 0.451 19.143 19.000 -0.513 0.000 1.017 9 A HN 0.534 nan 8.150 nan 0.000 0.496 10 V N 4.644 124.408 119.914 -0.249 0.000 2.406 10 V HA 0.302 4.422 4.120 0.001 0.000 0.272 10 V C 0.009 176.017 176.094 -0.143 0.000 1.043 10 V CA 0.127 62.331 62.300 -0.160 0.000 0.915 10 V CB 0.582 32.330 31.823 -0.125 0.000 0.988 10 V HN 0.663 nan 8.190 nan 0.000 0.466 11 I N 5.406 125.919 120.570 -0.095 0.000 2.406 11 I HA 0.508 4.678 4.170 0.001 0.000 0.290 11 I C -0.116 175.971 176.117 -0.049 0.000 0.999 11 I CA -0.590 60.696 61.300 -0.023 0.000 1.124 11 I CB 1.733 39.752 38.000 0.032 0.000 1.289 11 I HN 0.450 nan 8.210 nan 0.000 0.441 12 K N 5.069 125.477 120.400 0.012 0.000 2.292 12 K HA 0.663 4.984 4.320 0.001 0.000 0.257 12 K C -1.273 175.368 176.600 0.069 0.000 0.940 12 K CA -0.705 55.571 56.287 -0.018 0.000 0.811 12 K CB 2.753 35.250 32.500 -0.006 0.000 1.120 12 K HN 0.281 nan 8.250 nan 0.000 0.428 13 V N 3.827 123.736 119.914 -0.008 0.000 2.334 13 V HA 0.243 4.364 4.120 0.001 0.000 0.281 13 V C -0.396 175.786 176.094 0.147 0.000 1.016 13 V CA -0.936 61.427 62.300 0.105 0.000 0.832 13 V CB 1.479 33.322 31.823 0.034 0.000 0.999 13 V HN 0.454 nan 8.190 nan 0.000 0.439 14 V N 4.249 124.253 119.914 0.150 0.000 2.407 14 V HA 0.672 4.793 4.120 0.001 0.000 0.278 14 V C 0.840 177.004 176.094 0.116 0.000 1.037 14 V CA -0.202 62.169 62.300 0.118 0.000 0.900 14 V CB 1.604 33.479 31.823 0.087 0.000 0.983 14 V HN 0.919 nan 8.190 nan 0.000 0.459 15 G N 4.568 113.428 108.800 0.100 0.000 2.372 15 G HA2 0.697 4.657 3.960 0.001 0.000 0.323 15 G HA3 0.697 4.657 3.960 0.001 0.000 0.323 15 G C -1.073 173.856 174.900 0.048 0.000 1.152 15 G CA -0.416 44.727 45.100 0.071 0.000 0.906 15 G HN 0.697 nan 8.290 nan 0.000 0.460 16 I N 2.301 122.893 120.570 0.037 0.000 2.499 16 I HA 0.675 4.845 4.170 0.001 0.000 0.288 16 I C 0.365 176.488 176.117 0.011 0.000 1.048 16 I CA 0.315 61.630 61.300 0.024 0.000 1.062 16 I CB 1.387 39.402 38.000 0.025 0.000 1.238 16 I HN 1.159 nan 8.210 nan 0.000 0.426 17 G N 4.071 112.873 108.800 0.003 0.000 2.712 17 G HA2 -0.140 3.821 3.960 0.001 0.000 0.683 17 G HA3 -0.140 3.821 3.960 0.001 0.000 0.683 17 G C 0.478 175.368 174.900 -0.017 0.000 1.320 17 G CA -0.256 44.839 45.100 -0.009 0.000 0.847 17 G HN 1.132 nan 8.290 nan 0.000 0.553 18 G N -0.380 108.400 108.800 -0.033 0.000 2.418 18 G HA2 0.232 4.193 3.960 0.001 0.000 0.217 18 G HA3 0.232 4.193 3.960 0.001 0.000 0.217 18 G C 1.907 176.776 174.900 -0.052 0.000 1.158 18 G CA 2.099 47.171 45.100 -0.046 0.000 0.771 18 G HN 1.900 nan 8.290 nan 0.000 0.545 19 G N 0.638 109.401 108.800 -0.062 0.000 2.394 19 G HA2 0.117 4.078 3.960 0.001 0.000 0.215 19 G HA3 0.117 4.078 3.960 0.001 0.000 0.215 19 G C 1.770 176.662 174.900 -0.013 0.000 1.165 19 G CA 1.297 46.364 45.100 -0.054 0.000 0.784 19 G HN 0.572 nan 8.290 nan 0.000 0.535 20 G N 0.501 109.299 108.800 -0.003 0.000 2.418 20 G HA2 -0.139 3.822 3.960 0.001 0.000 0.217 20 G HA3 -0.139 3.822 3.960 0.001 0.000 0.217 20 G C 1.766 176.673 174.900 0.013 0.000 1.158 20 G CA 1.226 46.336 45.100 0.017 0.000 0.771 20 G HN 0.307 nan 8.290 nan 0.000 0.545 21 V N 1.496 121.410 119.914 0.001 0.000 2.358 21 V HA -0.180 3.941 4.120 0.001 0.000 0.246 21 V C 2.662 178.742 176.094 -0.023 0.000 1.047 21 V CA 1.812 64.108 62.300 -0.006 0.000 1.035 21 V CB -0.482 31.337 31.823 -0.007 0.000 0.658 21 V HN 0.293 nan 8.190 nan 0.000 0.452 22 N N 0.703 119.389 118.700 -0.023 0.000 2.120 22 N HA -0.127 4.613 4.740 0.001 0.000 0.188 22 N C 1.922 177.418 175.510 -0.023 0.000 1.024 22 N CA 1.704 54.740 53.050 -0.024 0.000 0.852 22 N CB -0.592 37.884 38.487 -0.017 0.000 1.003 22 N HN 0.485 nan 8.380 nan 0.000 0.424 23 A N 0.838 123.654 122.820 -0.007 0.000 1.883 23 A HA -0.120 4.201 4.320 0.001 0.000 0.217 23 A C 2.519 180.076 177.584 -0.046 0.000 1.186 23 A CA 1.591 53.625 52.037 -0.005 0.000 0.624 23 A CB -0.961 18.051 19.000 0.020 0.000 0.822 23 A HN 0.107 nan 8.150 nan 0.000 0.444 24 V N 1.048 120.933 119.914 -0.050 0.000 2.332 24 V HA -0.299 3.821 4.120 0.001 0.000 0.248 24 V C 2.313 178.242 176.094 -0.275 0.000 1.055 24 V CA 2.243 64.466 62.300 -0.129 0.000 1.038 24 V CB -1.020 30.782 31.823 -0.035 0.000 0.651 24 V HN 0.565 nan 8.190 nan 0.000 0.450 25 N N -0.001 118.595 118.700 -0.172 0.000 2.166 25 N HA -0.169 4.572 4.740 0.001 0.000 0.186 25 N C 1.957 177.365 175.510 -0.170 0.000 1.019 25 N CA 1.239 54.184 53.050 -0.175 0.000 0.856 25 N CB -0.473 37.956 38.487 -0.097 0.000 0.993 25 N HN 0.328 nan 8.380 nan 0.000 0.426 26 R N 1.186 121.614 120.500 -0.121 0.000 2.073 26 R HA 0.090 4.431 4.340 0.001 0.000 0.234 26 R C 2.115 178.343 176.300 -0.120 0.000 1.134 26 R CA 1.285 57.332 56.100 -0.088 0.000 0.952 26 R CB -0.595 29.680 30.300 -0.041 0.000 0.850 26 R HN 0.235 nan 8.270 nan 0.000 0.433 27 M N -0.499 119.001 119.600 -0.166 0.000 2.080 27 M HA -0.168 4.313 4.480 0.001 0.000 0.260 27 M C 2.220 178.359 176.300 -0.269 0.000 1.068 27 M CA 1.874 57.071 55.300 -0.172 0.000 1.109 27 M CB -0.421 32.094 32.600 -0.141 0.000 1.342 27 M HN 0.103 nan 8.290 nan 0.000 0.405 28 I N -0.318 119.936 120.570 -0.527 0.000 2.226 28 I HA -0.255 3.916 4.170 0.001 0.000 0.245 28 I C 2.734 178.743 176.117 -0.179 0.000 1.100 28 I CA 1.575 62.610 61.300 -0.441 0.000 1.374 28 I CB -0.460 37.230 38.000 -0.516 0.000 1.057 28 I HN 0.322 nan 8.210 nan 0.000 0.413 29 E N 0.256 120.367 120.200 -0.147 0.000 2.150 29 E HA -0.202 4.149 4.350 0.001 0.000 0.193 29 E C 1.895 178.465 176.600 -0.049 0.000 0.985 29 E CA 1.072 57.425 56.400 -0.079 0.000 0.814 29 E CB -0.160 29.501 29.700 -0.065 0.000 0.752 29 E HN 0.499 nan 8.360 nan 0.000 0.466 30 Q N -1.220 118.551 119.800 -0.049 0.000 2.319 30 Q HA 0.240 4.580 4.340 0.001 0.000 0.202 30 Q C 1.231 177.229 176.000 -0.005 0.000 0.896 30 Q CA 0.650 56.441 55.803 -0.021 0.000 0.942 30 Q CB 1.060 29.788 28.738 -0.016 0.000 1.083 30 Q HN 0.595 nan 8.270 nan 0.000 0.510 31 G N 1.919 110.716 108.800 -0.005 0.000 2.204 31 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 31 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 31 G C -0.260 174.679 174.900 0.064 0.000 1.062 31 G CA 0.109 45.225 45.100 0.028 0.000 0.798 31 G HN 0.299 nan 8.290 nan 0.000 0.496 32 L N 0.325 121.608 121.223 0.100 0.000 2.477 32 L HA 0.631 4.972 4.340 0.001 0.000 0.272 32 L C 0.545 177.531 176.870 0.194 0.000 1.157 32 L CA 0.272 55.205 54.840 0.155 0.000 0.889 32 L CB 0.190 42.386 42.059 0.228 0.000 1.158 32 L HN 0.278 nan 8.230 nan 0.000 0.473 33 K N 3.130 123.582 120.400 0.088 0.000 2.245 33 K HA 0.728 5.048 4.320 0.001 0.000 0.234 33 K C 0.768 177.357 176.600 -0.018 0.000 1.021 33 K CA -0.191 56.125 56.287 0.048 0.000 0.898 33 K CB 1.308 33.828 32.500 0.033 0.000 1.163 33 K HN 0.749 nan 8.250 nan 0.000 0.459 34 G N -0.576 108.200 108.800 -0.040 0.000 2.155 34 G HA2 -0.222 3.739 3.960 0.001 0.000 0.257 34 G HA3 -0.222 3.739 3.960 0.001 0.000 0.257 34 G C -0.236 174.586 174.900 -0.130 0.000 0.983 34 G CA 0.528 45.588 45.100 -0.065 0.000 0.676 34 G HN 0.563 nan 8.290 nan 0.000 0.528 35 V N -3.329 116.440 119.914 -0.242 0.000 2.962 35 V HA 0.871 4.992 4.120 0.001 0.000 0.313 35 V C -0.185 175.574 176.094 -0.559 0.000 1.099 35 V CA -0.961 61.100 62.300 -0.398 0.000 0.971 35 V CB 2.165 33.675 31.823 -0.522 0.000 1.028 35 V HN 0.438 nan 8.190 nan 0.000 0.430 36 E N 2.198 122.142 120.200 -0.427 0.000 2.249 36 E HA 0.499 4.850 4.350 0.001 0.000 0.280 36 E C -1.643 174.699 176.600 -0.430 0.000 1.016 36 E CA -0.676 55.519 56.400 -0.342 0.000 0.830 36 E CB 1.158 30.773 29.700 -0.143 0.000 1.081 36 E HN 0.666 nan 8.360 nan 0.000 0.395 37 F N 4.756 124.707 119.950 0.000 0.000 2.415 37 F HA 0.429 4.956 4.527 0.001 0.000 0.348 37 F C 0.095 175.899 175.800 0.007 0.000 1.119 37 F CA -0.730 57.271 58.000 0.001 0.000 1.069 37 F CB 1.029 40.025 39.000 -0.007 0.000 1.124 37 F HN 0.286 nan 8.300 nan 0.000 0.472 38 I N 3.369 124.051 120.570 0.186 0.000 2.418 38 I HA 0.539 4.710 4.170 0.001 0.000 0.287 38 I C -0.506 175.671 176.117 0.101 0.000 1.008 38 I CA -0.784 60.582 61.300 0.110 0.000 1.104 38 I CB 1.747 39.789 38.000 0.070 0.000 1.264 38 I HN 0.634 nan 8.210 nan 0.000 0.438 39 A N 8.101 130.965 122.820 0.073 0.000 2.288 39 A HA 0.844 5.164 4.320 0.001 0.000 0.320 39 A C -0.627 176.978 177.584 0.035 0.000 1.217 39 A CA -0.409 51.658 52.037 0.049 0.000 0.840 39 A CB 0.598 19.619 19.000 0.033 0.000 1.179 39 A HN 0.682 nan 8.150 nan 0.000 0.504 40 I N 2.785 123.373 120.570 0.030 0.000 2.436 40 I HA 0.449 4.620 4.170 0.001 0.000 0.289 40 I C -0.496 175.629 176.117 0.014 0.000 1.010 40 I CA -0.594 60.719 61.300 0.022 0.000 1.098 40 I CB 2.134 40.148 38.000 0.023 0.000 1.266 40 I HN 0.686 nan 8.210 nan 0.000 0.434 41 N N 1.985 120.691 118.700 0.009 0.000 2.823 41 N HA 0.300 5.040 4.740 0.001 0.000 0.251 41 N C -0.227 175.284 175.510 0.002 0.000 1.392 41 N CA -0.428 52.624 53.050 0.003 0.000 0.864 41 N CB 2.113 40.600 38.487 -0.001 0.000 1.481 41 N HN 0.564 nan 8.380 nan 0.000 0.508 42 T N -2.356 112.197 114.554 -0.001 0.000 3.251 42 T HA 0.303 4.654 4.350 0.001 0.000 0.259 42 T C -0.384 174.314 174.700 -0.003 0.000 0.998 42 T CA -0.252 61.848 62.100 -0.001 0.000 0.905 42 T CB -0.426 68.441 68.868 -0.002 0.000 1.067 42 T HN 0.369 nan 8.240 nan 0.000 0.569 43 D N 0.168 120.566 120.400 -0.003 0.000 2.479 43 D HA 0.616 5.257 4.640 0.001 0.000 0.246 43 D C 0.906 177.204 176.300 -0.004 0.000 1.336 43 D CA -0.470 53.528 54.000 -0.005 0.000 0.967 43 D CB 1.352 42.147 40.800 -0.008 0.000 1.275 43 D HN 0.031 nan 8.370 nan 0.000 0.577 44 A N 3.505 126.323 122.820 -0.002 0.000 1.902 44 A HA -0.177 4.143 4.320 0.001 0.000 0.217 44 A C 1.845 179.428 177.584 -0.002 0.000 1.181 44 A CA 1.220 53.256 52.037 -0.001 0.000 0.623 44 A CB -0.260 18.740 19.000 -0.000 0.000 0.818 44 A HN 0.616 nan 8.150 nan 0.000 0.443 45 Q N -0.481 119.317 119.800 -0.004 0.000 2.079 45 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 45 Q C 2.441 178.437 176.000 -0.006 0.000 0.974 45 Q CA 1.531 57.331 55.803 -0.004 0.000 0.840 45 Q CB -0.708 28.027 28.738 -0.005 0.000 0.898 45 Q HN 0.655 nan 8.270 nan 0.000 0.430 46 A N 1.033 123.848 122.820 -0.008 0.000 1.940 46 A HA -0.138 4.182 4.320 0.001 0.000 0.219 46 A C 2.212 179.791 177.584 -0.009 0.000 1.176 46 A CA 1.067 53.097 52.037 -0.011 0.000 0.631 46 A CB -0.667 18.325 19.000 -0.014 0.000 0.814 46 A HN 0.295 nan 8.150 nan 0.000 0.446 47 L N -0.759 120.461 121.223 -0.006 0.000 2.156 47 L HA -0.086 4.255 4.340 0.001 0.000 0.208 47 L C 2.350 179.219 176.870 -0.003 0.000 1.095 47 L CA 0.580 55.419 54.840 -0.003 0.000 0.770 47 L CB -0.363 41.697 42.059 0.001 0.000 0.914 47 L HN 0.380 nan 8.230 nan 0.000 0.439 48 L N -0.849 120.372 121.223 -0.003 0.000 2.191 48 L HA -0.209 4.132 4.340 0.001 0.000 0.212 48 L C 2.343 179.209 176.870 -0.006 0.000 1.103 48 L CA 1.210 56.048 54.840 -0.003 0.000 0.769 48 L CB -0.296 41.762 42.059 -0.003 0.000 0.908 48 L HN 0.362 nan 8.230 nan 0.000 0.438 49 M N -1.362 118.233 119.600 -0.009 0.000 2.595 49 M HA 0.004 4.485 4.480 0.001 0.000 0.248 49 M C 1.078 177.367 176.300 -0.018 0.000 1.119 49 M CA 0.109 55.401 55.300 -0.012 0.000 1.079 49 M CB 0.113 32.705 32.600 -0.013 0.000 1.472 49 M HN 0.096 nan 8.290 nan 0.000 0.501 50 S N 0.801 116.491 115.700 -0.016 0.000 2.565 50 S HA 0.046 4.517 4.470 0.001 0.000 0.276 50 S C 0.479 175.065 174.600 -0.023 0.000 1.326 50 S CA -0.522 57.664 58.200 -0.024 0.000 1.045 50 S CB 0.615 63.806 63.200 -0.015 0.000 0.918 50 S HN 0.239 nan 8.310 nan 0.000 0.505 51 D N 2.833 123.208 120.400 -0.042 0.000 2.325 51 D HA 0.215 4.856 4.640 0.001 0.000 0.225 51 D C 0.821 177.109 176.300 -0.020 0.000 1.096 51 D CA 0.131 54.109 54.000 -0.037 0.000 0.844 51 D CB 0.175 40.939 40.800 -0.060 0.000 0.925 51 D HN 0.666 nan 8.370 nan 0.000 0.513 52 A N 0.961 123.779 122.820 -0.004 0.000 2.448 52 A HA -0.029 4.292 4.320 0.001 0.000 0.239 52 A C 1.196 178.837 177.584 0.094 0.000 1.080 52 A CA 0.029 52.108 52.037 0.069 0.000 0.779 52 A CB 0.552 19.602 19.000 0.083 0.000 1.026 52 A HN -0.013 nan 8.150 nan 0.000 0.499 53 D N -0.466 120.025 120.400 0.151 0.000 2.178 53 D HA 0.002 4.642 4.640 0.001 0.000 0.202 53 D C 0.127 176.465 176.300 0.064 0.000 0.974 53 D CA 1.410 55.469 54.000 0.100 0.000 0.841 53 D CB -0.030 40.829 40.800 0.098 0.000 0.953 53 D HN 0.199 nan 8.370 nan 0.000 0.478 54 V N 0.721 120.675 119.914 0.067 0.000 2.638 54 V HA 0.298 4.419 4.120 0.001 0.000 0.306 54 V C -0.467 175.654 176.094 0.045 0.000 1.052 54 V CA -0.823 61.504 62.300 0.046 0.000 0.885 54 V CB 2.606 34.452 31.823 0.039 0.000 0.999 54 V HN -0.170 nan 8.190 nan 0.000 0.424 55 K N 4.229 124.648 120.400 0.031 0.000 2.579 55 K HA 0.635 4.955 4.320 0.001 0.000 0.250 55 K C -1.540 175.072 176.600 0.019 0.000 0.952 55 K CA -0.647 55.655 56.287 0.025 0.000 0.857 55 K CB 2.304 34.815 32.500 0.019 0.000 1.123 55 K HN 0.449 nan 8.250 nan 0.000 0.433 56 L N 2.771 124.005 121.223 0.019 0.000 2.305 56 L HA 0.362 4.703 4.340 0.001 0.000 0.284 56 L C -1.087 175.790 176.870 0.011 0.000 1.013 56 L CA -0.349 54.499 54.840 0.014 0.000 0.819 56 L CB 1.277 43.345 42.059 0.015 0.000 1.227 56 L HN 0.473 nan 8.230 nan 0.000 0.417 57 D N 3.961 124.366 120.400 0.008 0.000 2.313 57 D HA 0.452 5.092 4.640 0.001 0.000 0.239 57 D C -0.530 175.773 176.300 0.005 0.000 1.142 57 D CA -0.049 53.954 54.000 0.006 0.000 0.847 57 D CB 1.135 41.938 40.800 0.004 0.000 1.082 57 D HN 0.387 nan 8.370 nan 0.000 0.480 58 V N 0.383 120.299 119.914 0.005 0.000 3.113 58 V HA 0.877 4.998 4.120 0.001 0.000 0.316 58 V C 1.026 177.121 176.094 0.003 0.000 1.125 58 V CA -0.403 61.899 62.300 0.004 0.000 1.026 58 V CB 1.172 32.998 31.823 0.005 0.000 1.080 58 V HN 0.744 nan 8.190 nan 0.000 0.444 59 G N 1.220 110.021 108.800 0.002 0.000 2.305 59 G HA2 -0.256 3.705 3.960 0.001 0.000 0.287 59 G HA3 -0.256 3.705 3.960 0.001 0.000 0.287 59 G C 0.771 175.671 174.900 0.001 0.000 1.036 59 G CA 0.955 46.056 45.100 0.002 0.000 0.887 59 G HN 0.926 nan 8.290 nan 0.000 0.505 60 R N -0.781 119.720 120.500 0.001 0.000 2.120 60 R HA -0.054 4.286 4.340 0.001 0.000 0.234 60 R C 1.703 178.003 176.300 0.001 0.000 1.123 60 R CA 1.556 57.656 56.100 0.001 0.000 0.975 60 R CB -0.098 30.203 30.300 0.001 0.000 0.866 60 R HN 0.388 nan 8.270 nan 0.000 0.446 61 D N -0.385 120.015 120.400 0.001 0.000 2.216 61 D HA -0.045 4.596 4.640 0.001 0.000 0.208 61 D C 1.948 178.248 176.300 0.001 0.000 0.960 61 D CA 1.280 55.280 54.000 0.001 0.000 0.861 61 D CB -0.007 40.793 40.800 0.001 0.000 0.985 61 D HN 0.120 nan 8.370 nan 0.000 0.493 62 S N -0.522 115.178 115.700 0.001 0.000 2.423 62 S HA -0.122 4.349 4.470 0.001 0.000 0.231 62 S C 1.929 176.529 174.600 0.001 0.000 1.014 62 S CA 1.721 59.921 58.200 0.001 0.000 0.965 62 S CB -0.397 62.803 63.200 0.001 0.000 0.785 62 S HN 0.347 nan 8.310 nan 0.000 0.495 63 T N -3.419 111.135 114.554 0.000 0.000 2.955 63 T HA 0.419 4.770 4.350 0.001 0.000 0.251 63 T C 1.134 175.834 174.700 -0.000 0.000 1.002 63 T CA 0.874 62.974 62.100 -0.000 0.000 0.970 63 T CB -0.210 68.658 68.868 -0.001 0.000 1.091 63 T HN 0.994 nan 8.240 nan 0.000 0.495 64 R N 0.497 120.997 120.500 -0.000 0.000 3.531 64 R HA 0.019 4.360 4.340 0.001 0.000 0.280 64 R C 1.684 177.984 176.300 -0.001 0.000 1.130 64 R CA 1.461 57.561 56.100 -0.000 0.000 0.757 64 R CB -3.193 27.107 30.300 0.000 0.000 1.218 64 R HN 2.301 nan 8.270 nan 0.000 0.454 65 G N -4.499 104.301 108.800 -0.001 0.000 2.179 65 G HA2 0.130 4.090 3.960 0.001 0.000 0.257 65 G HA3 0.130 4.090 3.960 0.001 0.000 0.257 65 G C 0.976 175.875 174.900 -0.003 0.000 1.010 65 G CA 1.624 46.723 45.100 -0.002 0.000 0.736 65 G HN 2.319 nan 8.290 nan 0.000 0.513 66 L N -1.281 119.940 121.223 -0.003 0.000 2.906 66 L HA 0.824 5.164 4.340 0.001 0.000 0.255 66 L C 1.760 178.627 176.870 -0.005 0.000 1.166 66 L CA 1.274 56.111 54.840 -0.004 0.000 0.977 66 L CB -0.488 41.569 42.059 -0.002 0.000 1.313 66 L HN 2.401 nan 8.230 nan 0.000 0.549 67 G N -2.115 106.682 108.800 -0.005 0.000 2.707 67 G HA2 0.315 4.276 3.960 0.001 0.000 0.686 67 G HA3 0.315 4.276 3.960 0.001 0.000 0.686 67 G C 0.650 175.547 174.900 -0.004 0.000 1.315 67 G CA -0.231 44.865 45.100 -0.006 0.000 0.832 67 G HN 1.805 nan 8.290 nan 0.000 0.573 68 A N -0.018 122.799 122.820 -0.004 0.000 2.238 68 A HA 0.582 4.903 4.320 0.001 0.000 0.208 68 A C 2.461 180.044 177.584 -0.001 0.000 1.177 68 A CA 1.652 53.687 52.037 -0.002 0.000 0.804 68 A CB -0.791 18.207 19.000 -0.002 0.000 0.823 68 A HN 2.949 nan 8.150 nan 0.000 0.482 69 G N -1.425 107.374 108.800 -0.002 0.000 2.356 69 G HA2 0.070 4.031 3.960 0.001 0.000 0.296 69 G HA3 0.070 4.031 3.960 0.001 0.000 0.296 69 G C 1.021 175.922 174.900 0.002 0.000 1.022 69 G CA 0.965 46.065 45.100 0.001 0.000 0.961 69 G HN 2.125 nan 8.290 nan 0.000 0.510 70 A N -1.656 121.164 122.820 0.000 0.000 2.899 70 A HA -0.187 4.133 4.320 0.001 0.000 0.257 70 A C 0.623 178.208 177.584 0.002 0.000 1.335 70 A CA 1.821 53.859 52.037 0.002 0.000 0.924 70 A CB -1.593 17.411 19.000 0.007 0.000 1.105 70 A HN 1.690 nan 8.150 nan 0.000 0.765 71 D N -1.008 119.393 120.400 0.001 0.000 2.412 71 D HA 0.529 5.170 4.640 0.001 0.000 0.224 71 D C -1.272 175.028 176.300 0.000 0.000 1.093 71 D CA -2.075 51.926 54.000 0.001 0.000 0.850 71 D CB 1.119 41.920 40.800 0.002 0.000 1.046 71 D HN 0.132 nan 8.370 nan 0.000 0.507 72 P HA -0.098 nan 4.420 nan 0.000 0.220 72 P C 0.980 178.280 177.300 -0.000 0.000 1.148 72 P CA 0.668 63.768 63.100 -0.000 0.000 0.803 72 P CB 0.546 32.246 31.700 -0.001 0.000 0.782 73 E N -0.475 119.725 120.200 0.000 0.000 2.106 73 E HA -0.105 4.246 4.350 0.001 0.000 0.192 73 E C 1.841 178.441 176.600 0.000 0.000 0.984 73 E CA 0.791 57.191 56.400 0.000 0.000 0.806 73 E CB -1.087 28.614 29.700 0.000 0.000 0.750 73 E HN -0.055 nan 8.360 nan 0.000 0.458 74 V N -0.175 119.739 119.914 0.001 0.000 2.358 74 V HA -0.173 3.948 4.120 0.001 0.000 0.246 74 V C 2.249 178.343 176.094 0.000 0.000 1.047 74 V CA 1.878 64.178 62.300 0.001 0.000 1.035 74 V CB -1.006 30.817 31.823 0.000 0.000 0.658 74 V HN 0.449 nan 8.190 nan 0.000 0.452 75 G N -0.415 108.385 108.800 0.000 0.000 2.418 75 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 75 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 75 G C 1.730 176.631 174.900 0.001 0.000 1.158 75 G CA 0.927 46.028 45.100 0.001 0.000 0.771 75 G HN 0.418 nan 8.290 nan 0.000 0.545 76 R N 0.347 120.847 120.500 0.001 0.000 2.073 76 R HA -0.077 4.264 4.340 0.001 0.000 0.234 76 R C 2.468 178.769 176.300 0.001 0.000 1.134 76 R CA 1.770 57.870 56.100 0.001 0.000 0.952 76 R CB -0.199 30.101 30.300 0.000 0.000 0.850 76 R HN 0.259 nan 8.270 nan 0.000 0.433 77 K N 0.520 120.921 120.400 0.001 0.000 2.097 77 K HA 0.009 4.330 4.320 0.001 0.000 0.205 77 K C 1.760 178.361 176.600 0.001 0.000 1.050 77 K CA 1.526 57.814 56.287 0.001 0.000 0.938 77 K CB -0.339 32.162 32.500 0.001 0.000 0.718 77 K HN 0.264 nan 8.250 nan 0.000 0.442 78 A N 0.602 123.423 122.820 0.002 0.000 1.908 78 A HA -0.126 4.195 4.320 0.001 0.000 0.218 78 A C 2.383 179.969 177.584 0.003 0.000 1.181 78 A CA 2.252 54.291 52.037 0.002 0.000 0.627 78 A CB -1.094 17.907 19.000 0.002 0.000 0.818 78 A HN 0.432 nan 8.150 nan 0.000 0.445 79 A N -0.729 122.093 122.820 0.003 0.000 1.897 79 A HA -0.089 4.232 4.320 0.001 0.000 0.215 79 A C 1.931 179.518 177.584 0.004 0.000 1.181 79 A CA 1.551 53.591 52.037 0.005 0.000 0.620 79 A CB -0.501 18.503 19.000 0.005 0.000 0.821 79 A HN 0.592 nan 8.150 nan 0.000 0.443 80 E N -0.101 120.101 120.200 0.003 0.000 2.118 80 E HA -0.204 4.147 4.350 0.001 0.000 0.195 80 E C 1.272 177.873 176.600 0.002 0.000 0.992 80 E CA 1.292 57.693 56.400 0.002 0.000 0.804 80 E CB -0.111 29.589 29.700 0.001 0.000 0.741 80 E HN 0.493 nan 8.360 nan 0.000 0.458 81 D N -0.413 119.988 120.400 0.002 0.000 2.219 81 D HA -0.088 4.553 4.640 0.001 0.000 0.205 81 D C 1.022 177.324 176.300 0.002 0.000 0.970 81 D CA 0.938 54.939 54.000 0.002 0.000 0.851 81 D CB 0.057 40.858 40.800 0.002 0.000 0.943 81 D HN 0.150 nan 8.370 nan 0.000 0.488 82 A N 0.593 123.414 122.820 0.003 0.000 2.460 82 A HA 0.044 4.365 4.320 0.001 0.000 0.258 82 A C 1.771 179.358 177.584 0.004 0.000 1.300 82 A CA -0.187 51.852 52.037 0.004 0.000 0.913 82 A CB -0.239 18.764 19.000 0.005 0.000 1.031 82 A HN 0.203 nan 8.150 nan 0.000 0.512 83 K N -0.212 120.190 120.400 0.003 0.000 2.148 83 K HA -0.148 4.172 4.320 0.001 0.000 0.204 83 K C 0.444 177.045 176.600 0.002 0.000 1.050 83 K CA 1.583 57.871 56.287 0.003 0.000 0.942 83 K CB -0.190 32.311 32.500 0.002 0.000 0.724 83 K HN 0.166 nan 8.250 nan 0.000 0.446 84 D N 1.422 121.823 120.400 0.002 0.000 2.117 84 D HA -0.150 4.491 4.640 0.001 0.000 0.198 84 D C 1.876 178.177 176.300 0.002 0.000 0.982 84 D CA 1.139 55.139 54.000 0.001 0.000 0.828 84 D CB -0.043 40.758 40.800 0.001 0.000 0.967 84 D HN 0.484 nan 8.370 nan 0.000 0.464 85 E N 0.282 120.484 120.200 0.003 0.000 2.072 85 E HA -0.109 4.242 4.350 0.001 0.000 0.191 85 E C 2.236 178.839 176.600 0.005 0.000 0.985 85 E CA 0.569 56.971 56.400 0.004 0.000 0.801 85 E CB -0.031 29.672 29.700 0.004 0.000 0.750 85 E HN 0.200 nan 8.360 nan 0.000 0.452 86 I N 0.978 121.551 120.570 0.006 0.000 2.226 86 I HA -0.256 3.914 4.170 0.001 0.000 0.245 86 I C 2.610 178.731 176.117 0.005 0.000 1.100 86 I CA 1.391 62.696 61.300 0.008 0.000 1.374 86 I CB -0.328 37.677 38.000 0.009 0.000 1.057 86 I HN 0.260 nan 8.210 nan 0.000 0.413 87 E N 1.064 121.266 120.200 0.003 0.000 2.077 87 E HA -0.290 4.060 4.350 0.001 0.000 0.193 87 E C 2.180 178.780 176.600 -0.001 0.000 0.989 87 E CA 1.273 57.674 56.400 0.001 0.000 0.800 87 E CB -0.034 29.666 29.700 -0.000 0.000 0.746 87 E HN 0.340 nan 8.360 nan 0.000 0.452 88 E N 0.532 120.732 120.200 -0.000 0.000 2.208 88 E HA -0.139 4.211 4.350 0.001 0.000 0.193 88 E C 2.174 178.773 176.600 -0.001 0.000 0.988 88 E CA 0.541 56.940 56.400 -0.001 0.000 0.828 88 E CB -0.005 29.694 29.700 -0.001 0.000 0.763 88 E HN 0.402 nan 8.360 nan 0.000 0.478 89 L N 0.184 121.408 121.223 0.002 0.000 2.141 89 L HA -0.119 4.222 4.340 0.001 0.000 0.209 89 L C 2.519 179.389 176.870 -0.000 0.000 1.094 89 L CA 0.668 55.510 54.840 0.003 0.000 0.763 89 L CB -0.261 41.803 42.059 0.009 0.000 0.908 89 L HN 0.118 nan 8.230 nan 0.000 0.437 90 L N -1.011 120.212 121.223 -0.001 0.000 2.249 90 L HA 0.019 4.359 4.340 0.001 0.000 0.207 90 L C 1.203 178.066 176.870 -0.011 0.000 1.090 90 L CA -0.002 54.836 54.840 -0.003 0.000 0.802 90 L CB -0.189 41.870 42.059 0.001 0.000 0.947 90 L HN 0.092 nan 8.230 nan 0.000 0.453 91 R N 0.390 120.884 120.500 -0.010 0.000 2.523 91 R HA 0.091 4.432 4.340 0.001 0.000 0.281 91 R C 1.064 177.351 176.300 -0.021 0.000 0.969 91 R CA 1.152 57.244 56.100 -0.014 0.000 1.093 91 R CB 0.081 30.374 30.300 -0.011 0.000 0.917 91 R HN 0.382 nan 8.270 nan 0.000 0.408 92 G N 1.186 109.969 108.800 -0.027 0.000 2.238 92 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 92 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 92 G C 0.053 174.920 174.900 -0.055 0.000 0.996 92 G CA -0.203 44.874 45.100 -0.038 0.000 0.632 92 G HN 0.867 nan 8.290 nan 0.000 0.503 93 A N 0.501 123.291 122.820 -0.050 0.000 2.388 93 A HA 0.581 4.902 4.320 0.001 0.000 0.257 93 A C 1.003 178.535 177.584 -0.087 0.000 1.095 93 A CA 0.704 52.701 52.037 -0.067 0.000 0.791 93 A CB 0.348 19.324 19.000 -0.039 0.000 1.029 93 A HN 0.194 nan 8.150 nan 0.000 0.489 94 D N 0.804 121.104 120.400 -0.166 0.000 2.305 94 D HA 0.077 4.717 4.640 0.001 0.000 0.206 94 D C 0.152 176.403 176.300 -0.082 0.000 0.974 94 D CA 1.133 54.991 54.000 -0.237 0.000 0.871 94 D CB 0.257 40.639 40.800 -0.695 0.000 0.947 94 D HN 0.600 nan 8.370 nan 0.000 0.516 95 M N 1.101 120.667 119.600 -0.056 0.000 2.324 95 M HA 0.277 4.758 4.480 0.001 0.000 0.288 95 M C -2.192 174.125 176.300 0.028 0.000 1.097 95 M CA -0.452 54.878 55.300 0.050 0.000 0.928 95 M CB 2.866 35.573 32.600 0.178 0.000 1.648 95 M HN -0.415 nan 8.290 nan 0.000 0.460 96 V N 5.120 125.012 119.914 -0.037 0.000 2.531 96 V HA 0.536 4.657 4.120 0.001 0.000 0.301 96 V C -1.105 174.949 176.094 -0.067 0.000 1.034 96 V CA -0.475 61.831 62.300 0.011 0.000 0.865 96 V CB 1.833 33.658 31.823 0.004 0.000 0.995 96 V HN 0.700 nan 8.190 nan 0.000 0.424 97 F N 3.527 123.485 119.950 0.013 0.000 2.404 97 F HA 0.607 5.134 4.527 0.001 0.000 0.339 97 F C 0.226 176.042 175.800 0.027 0.000 1.105 97 F CA -0.692 57.323 58.000 0.025 0.000 1.087 97 F CB 1.821 40.841 39.000 0.033 0.000 1.143 97 F HN 0.157 nan 8.300 nan 0.000 0.491 98 V N 2.536 122.557 119.914 0.178 0.000 2.350 98 V HA 0.405 4.526 4.120 0.001 0.000 0.285 98 V C -0.124 176.045 176.094 0.124 0.000 1.014 98 V CA -0.497 61.874 62.300 0.118 0.000 0.831 98 V CB 1.378 33.235 31.823 0.058 0.000 1.000 98 V HN 0.824 nan 8.190 nan 0.000 0.433 99 T N 3.735 118.360 114.554 0.118 0.000 2.885 99 T HA 0.890 5.240 4.350 0.001 0.000 0.285 99 T C -0.510 174.227 174.700 0.061 0.000 1.019 99 T CA 0.207 62.365 62.100 0.097 0.000 1.010 99 T CB 1.571 70.503 68.868 0.107 0.000 1.022 99 T HN 1.163 nan 8.240 nan 0.000 0.466 100 A N 2.099 124.946 122.820 0.044 0.000 2.597 100 A HA 0.732 5.052 4.320 0.001 0.000 0.292 100 A C -0.237 177.357 177.584 0.015 0.000 1.057 100 A CA -0.466 51.585 52.037 0.024 0.000 0.674 100 A CB 0.885 19.897 19.000 0.019 0.000 1.278 100 A HN 1.128 nan 8.150 nan 0.000 0.416 101 G N 1.189 109.991 108.800 0.003 0.000 2.327 101 G HA2 0.513 4.474 3.960 0.001 0.000 0.302 101 G HA3 0.513 4.474 3.960 0.001 0.000 0.302 101 G C -0.288 174.606 174.900 -0.010 0.000 1.113 101 G CA -0.250 44.848 45.100 -0.002 0.000 0.921 101 G HN 0.577 nan 8.290 nan 0.000 0.425 102 E N 0.756 120.947 120.200 -0.014 0.000 2.390 102 E HA 0.408 4.758 4.350 0.001 0.000 0.261 102 E C 1.134 177.724 176.600 -0.016 0.000 1.076 102 E CA 0.992 57.383 56.400 -0.015 0.000 0.905 102 E CB 1.665 31.353 29.700 -0.020 0.000 0.984 102 E HN 0.806 nan 8.360 nan 0.000 0.427 103 G N 1.444 110.238 108.800 -0.011 0.000 2.481 103 G HA2 -0.181 3.779 3.960 0.001 0.000 0.200 103 G HA3 -0.181 3.779 3.960 0.001 0.000 0.200 103 G C 0.603 175.501 174.900 -0.002 0.000 1.012 103 G CA -0.094 45.002 45.100 -0.006 0.000 0.676 103 G HN 0.767 nan 8.290 nan 0.000 0.488 104 G N -0.393 108.403 108.800 -0.007 0.000 2.510 104 G HA2 0.569 4.530 3.960 0.001 0.000 0.280 104 G HA3 0.569 4.530 3.960 0.001 0.000 0.280 104 G C 1.213 176.110 174.900 -0.005 0.000 1.386 104 G CA 0.443 45.538 45.100 -0.008 0.000 1.047 104 G HN 1.142 nan 8.290 nan 0.000 0.527 105 G N -1.729 107.068 108.800 -0.005 0.000 2.441 105 G HA2 0.052 4.012 3.960 0.001 0.000 0.212 105 G HA3 0.052 4.012 3.960 0.001 0.000 0.212 105 G C 1.623 176.521 174.900 -0.003 0.000 1.164 105 G CA 1.512 46.610 45.100 -0.003 0.000 0.811 105 G HN 0.551 nan 8.290 nan 0.000 0.535 106 T N 0.929 115.480 114.554 -0.005 0.000 2.732 106 T HA 0.027 4.378 4.350 0.001 0.000 0.261 106 T C 2.492 177.191 174.700 -0.001 0.000 1.040 106 T CA 1.432 63.530 62.100 -0.003 0.000 1.145 106 T CB -0.544 68.321 68.868 -0.005 0.000 0.866 106 T HN 0.291 nan 8.240 nan 0.000 0.427 107 G N 1.175 109.973 108.800 -0.003 0.000 2.404 107 G HA2 -0.190 3.770 3.960 0.001 0.000 0.215 107 G HA3 -0.190 3.770 3.960 0.001 0.000 0.215 107 G C 1.742 176.642 174.900 0.001 0.000 1.174 107 G CA 1.441 46.541 45.100 0.001 0.000 0.780 107 G HN 0.444 nan 8.290 nan 0.000 0.537 108 T N 0.993 115.546 114.554 -0.002 0.000 2.635 108 T HA -0.092 4.258 4.350 0.001 0.000 0.267 108 T C 2.451 177.151 174.700 -0.001 0.000 1.040 108 T CA 1.692 63.791 62.100 -0.002 0.000 1.156 108 T CB -0.628 68.237 68.868 -0.004 0.000 0.863 108 T HN 0.358 nan 8.240 nan 0.000 0.430 109 G N 0.361 109.161 108.800 -0.000 0.000 2.408 109 G HA2 0.110 4.070 3.960 0.001 0.000 0.215 109 G HA3 0.110 4.070 3.960 0.001 0.000 0.215 109 G C 1.641 176.542 174.900 0.002 0.000 1.156 109 G CA 0.799 45.899 45.100 0.000 0.000 0.793 109 G HN 0.577 nan 8.290 nan 0.000 0.535 110 G N 0.591 109.393 108.800 0.003 0.000 2.539 110 G HA2 0.257 4.217 3.960 0.001 0.000 0.215 110 G HA3 0.257 4.217 3.960 0.001 0.000 0.215 110 G C 1.944 176.849 174.900 0.008 0.000 1.141 110 G CA 1.221 46.324 45.100 0.006 0.000 0.806 110 G HN 0.536 nan 8.290 nan 0.000 0.533 111 A N 1.909 124.735 122.820 0.009 0.000 1.892 111 A HA -0.000 4.321 4.320 0.001 0.000 0.218 111 A C 0.628 178.217 177.584 0.009 0.000 1.188 111 A CA 1.965 54.010 52.037 0.013 0.000 0.631 111 A CB -1.166 17.844 19.000 0.015 0.000 0.822 111 A HN 0.364 nan 8.150 nan 0.000 0.447 112 P HA -0.056 nan 4.420 nan 0.000 0.220 112 P C 1.487 178.787 177.300 0.001 0.000 1.148 112 P CA 0.960 64.061 63.100 0.001 0.000 0.803 112 P CB -0.072 31.627 31.700 -0.001 0.000 0.782 113 V N -0.622 119.294 119.914 0.003 0.000 2.358 113 V HA -0.174 3.946 4.120 0.001 0.000 0.246 113 V C 2.415 178.511 176.094 0.004 0.000 1.047 113 V CA 1.656 63.957 62.300 0.002 0.000 1.035 113 V CB -1.137 30.688 31.823 0.003 0.000 0.658 113 V HN -0.025 nan 8.190 nan 0.000 0.452 114 V N 0.372 120.290 119.914 0.007 0.000 2.307 114 V HA -0.214 3.907 4.120 0.001 0.000 0.245 114 V C 2.741 178.838 176.094 0.006 0.000 1.045 114 V CA 1.928 64.234 62.300 0.010 0.000 1.024 114 V CB -1.150 30.684 31.823 0.019 0.000 0.651 114 V HN 0.537 nan 8.190 nan 0.000 0.449 115 A N -0.118 122.704 122.820 0.004 0.000 1.883 115 A HA -0.239 4.081 4.320 0.001 0.000 0.217 115 A C 2.492 180.070 177.584 -0.010 0.000 1.186 115 A CA 2.405 54.438 52.037 -0.006 0.000 0.624 115 A CB -0.855 18.140 19.000 -0.008 0.000 0.822 115 A HN 0.509 nan 8.150 nan 0.000 0.444 116 S N -0.152 115.544 115.700 -0.007 0.000 2.374 116 S HA -0.166 4.305 4.470 0.001 0.000 0.227 116 S C 1.805 176.401 174.600 -0.007 0.000 1.037 116 S CA 1.624 59.819 58.200 -0.008 0.000 1.024 116 S CB -0.540 62.656 63.200 -0.005 0.000 0.861 116 S HN 0.545 nan 8.310 nan 0.000 0.456 117 I N 1.581 122.148 120.570 -0.004 0.000 2.142 117 I HA -0.222 3.949 4.170 0.001 0.000 0.240 117 I C 2.761 178.876 176.117 -0.005 0.000 1.078 117 I CA 1.103 62.401 61.300 -0.003 0.000 1.343 117 I CB -0.619 37.381 38.000 -0.000 0.000 1.046 117 I HN 0.273 nan 8.210 nan 0.000 0.405 118 A N 0.763 123.580 122.820 -0.006 0.000 1.892 118 A HA -0.303 4.018 4.320 0.001 0.000 0.218 118 A C 2.343 179.920 177.584 -0.012 0.000 1.188 118 A CA 2.257 54.289 52.037 -0.009 0.000 0.631 118 A CB -0.642 18.350 19.000 -0.013 0.000 0.822 118 A HN 0.286 nan 8.150 nan 0.000 0.447 119 R N 0.156 120.647 120.500 -0.015 0.000 2.096 119 R HA -0.112 4.228 4.340 0.001 0.000 0.235 119 R C 2.177 178.471 176.300 -0.010 0.000 1.127 119 R CA 2.039 58.129 56.100 -0.016 0.000 0.968 119 R CB -0.393 29.895 30.300 -0.019 0.000 0.861 119 R HN 0.645 nan 8.270 nan 0.000 0.440 120 K N 0.083 120.478 120.400 -0.008 0.000 2.057 120 K HA -0.101 4.219 4.320 0.001 0.000 0.207 120 K C 1.704 178.301 176.600 -0.005 0.000 1.049 120 K CA 1.449 57.732 56.287 -0.006 0.000 0.931 120 K CB -0.155 32.342 32.500 -0.006 0.000 0.714 120 K HN 0.234 nan 8.250 nan 0.000 0.440 121 L N -0.008 121.213 121.223 -0.005 0.000 2.362 121 L HA -0.016 4.325 4.340 0.001 0.000 0.219 121 L C 1.396 178.266 176.870 -0.000 0.000 1.134 121 L CA 0.912 55.750 54.840 -0.004 0.000 0.807 121 L CB -0.369 41.686 42.059 -0.005 0.000 0.927 121 L HN 0.707 nan 8.230 nan 0.000 0.447 122 G N -0.442 108.358 108.800 0.001 0.000 2.159 122 G HA2 -0.283 3.678 3.960 0.001 0.000 0.256 122 G HA3 -0.283 3.678 3.960 0.001 0.000 0.256 122 G C 0.419 175.333 174.900 0.022 0.000 0.977 122 G CA 0.023 45.127 45.100 0.008 0.000 0.652 122 G HN 0.550 nan 8.290 nan 0.000 0.531 123 A N -0.145 122.684 122.820 0.015 0.000 2.498 123 A HA 0.598 4.919 4.320 0.001 0.000 0.239 123 A C 0.722 178.323 177.584 0.029 0.000 1.068 123 A CA 0.302 52.356 52.037 0.030 0.000 0.766 123 A CB 0.465 19.467 19.000 0.004 0.000 1.003 123 A HN 1.648 nan 8.150 nan 0.000 0.497 124 L N 2.599 123.872 121.223 0.083 0.000 2.562 124 L HA 0.263 4.603 4.340 0.001 0.000 0.271 124 L C 0.158 176.982 176.870 -0.077 0.000 1.167 124 L CA 1.258 56.108 54.840 0.016 0.000 0.917 124 L CB 0.038 42.139 42.059 0.069 0.000 1.187 124 L HN 0.596 nan 8.230 nan 0.000 0.482 125 T N 5.338 119.826 114.554 -0.111 0.000 2.788 125 T HA 0.517 4.868 4.350 0.001 0.000 0.296 125 T C -0.539 174.038 174.700 -0.204 0.000 1.009 125 T CA -0.399 61.614 62.100 -0.145 0.000 0.949 125 T CB 0.994 69.815 68.868 -0.079 0.000 0.946 125 T HN 0.339 nan 8.240 nan 0.000 0.453 126 V N 3.114 122.818 119.914 -0.350 0.000 2.409 126 V HA 0.691 4.812 4.120 0.001 0.000 0.291 126 V C 0.774 176.767 176.094 -0.168 0.000 1.020 126 V CA -0.869 61.222 62.300 -0.349 0.000 0.848 126 V CB 1.670 33.075 31.823 -0.696 0.000 0.990 126 V HN 0.972 nan 8.190 nan 0.000 0.430 127 G N 3.248 112.015 108.800 -0.055 0.000 2.377 127 G HA2 0.581 4.542 3.960 0.001 0.000 0.299 127 G HA3 0.581 4.542 3.960 0.001 0.000 0.299 127 G C -0.883 174.060 174.900 0.072 0.000 1.150 127 G CA -0.373 44.740 45.100 0.023 0.000 0.847 127 G HN 0.622 nan 8.290 nan 0.000 0.501 128 V N 2.615 122.597 119.914 0.114 0.000 2.445 128 V HA 0.513 4.634 4.120 0.001 0.000 0.283 128 V C -0.047 176.092 176.094 0.076 0.000 1.014 128 V CA -0.698 61.671 62.300 0.115 0.000 0.852 128 V CB 0.908 32.835 31.823 0.173 0.000 1.021 128 V HN 0.937 nan 8.190 nan 0.000 0.435 129 V N 1.553 121.494 119.914 0.045 0.000 2.962 129 V HA 0.956 5.076 4.120 0.001 0.000 0.313 129 V C 0.000 176.094 176.094 -0.001 0.000 1.099 129 V CA -0.479 61.835 62.300 0.023 0.000 0.971 129 V CB 2.281 34.112 31.823 0.014 0.000 1.028 129 V HN 0.820 nan 8.190 nan 0.000 0.430 130 T N 0.962 115.506 114.554 -0.016 0.000 2.902 130 T HA 0.648 4.998 4.350 0.001 0.000 0.283 130 T C -0.084 174.572 174.700 -0.074 0.000 1.009 130 T CA -0.763 61.303 62.100 -0.057 0.000 1.051 130 T CB 1.265 70.088 68.868 -0.074 0.000 0.999 130 T HN 0.876 nan 8.240 nan 0.000 0.474 131 R N 2.471 122.905 120.500 -0.110 0.000 2.441 131 R HA 0.371 4.711 4.340 0.001 0.000 0.284 131 R C -2.183 173.997 176.300 -0.200 0.000 1.070 131 R CA -1.846 54.180 56.100 -0.123 0.000 1.047 131 R CB 0.521 30.749 30.300 -0.119 0.000 1.016 131 R HN 0.552 nan 8.270 nan 0.000 0.477 132 P HA -0.024 nan 4.420 nan 0.000 0.272 132 P C -0.613 176.505 177.300 -0.303 0.000 1.230 132 P CA -0.008 62.984 63.100 -0.180 0.000 0.788 132 P CB 0.441 32.107 31.700 -0.056 0.000 0.949 133 F N 0.174 119.935 119.950 -0.315 0.000 2.563 133 F HA -0.015 4.512 4.527 -0.000 0.000 0.363 133 F C 2.279 177.773 175.800 -0.510 0.000 1.123 133 F CA 0.565 58.221 58.000 -0.574 0.000 1.307 133 F CB -0.294 37.887 39.000 -1.366 0.000 1.115 133 F HN 0.272 nan 8.300 nan 0.000 0.592 134 S N 2.176 117.798 115.700 -0.130 0.000 2.387 134 S HA -0.249 4.222 4.470 0.001 0.000 0.230 134 S C 1.830 176.428 174.600 -0.005 0.000 1.035 134 S CA 1.561 59.733 58.200 -0.048 0.000 1.014 134 S CB -0.566 62.647 63.200 0.020 0.000 0.836 134 S HN 0.685 nan 8.310 nan 0.000 0.466 135 F N 1.991 122.007 119.950 0.111 0.000 2.494 135 F HA 0.092 4.619 4.527 0.000 0.000 0.298 135 F C 1.495 177.345 175.800 0.084 0.000 1.106 135 F CA 0.433 58.473 58.000 0.066 0.000 1.452 135 F CB -0.939 38.066 39.000 0.009 0.000 1.085 135 F HN 0.179 nan 8.300 nan 0.000 0.569 136 E N 0.844 121.071 120.200 0.044 0.000 2.427 136 E HA 0.311 4.662 4.350 0.001 0.000 0.196 136 E C 1.091 177.753 176.600 0.104 0.000 1.028 136 E CA 0.419 56.903 56.400 0.141 0.000 0.864 136 E CB -0.215 29.534 29.700 0.083 0.000 0.813 136 E HN 0.565 nan 8.360 nan 0.000 0.514 137 G N 1.448 110.293 108.800 0.075 0.000 2.587 137 G HA2 -0.216 3.745 3.960 0.001 0.000 0.686 137 G HA3 -0.216 3.745 3.960 0.001 0.000 0.686 137 G C -0.067 174.853 174.900 0.034 0.000 1.236 137 G CA -0.195 44.942 45.100 0.062 0.000 0.820 137 G HN 0.053 nan 8.290 nan 0.000 0.645 138 K N -0.015 120.403 120.400 0.029 0.000 2.148 138 K HA 0.036 4.357 4.320 0.001 0.000 0.204 138 K C 2.636 179.244 176.600 0.013 0.000 1.050 138 K CA 1.653 57.951 56.287 0.017 0.000 0.942 138 K CB -0.126 32.384 32.500 0.016 0.000 0.724 138 K HN 0.487 nan 8.250 nan 0.000 0.446 139 R N 0.050 120.560 120.500 0.017 0.000 2.070 139 R HA -0.072 4.269 4.340 0.001 0.000 0.233 139 R C 2.426 178.732 176.300 0.010 0.000 1.137 139 R CA 1.749 57.858 56.100 0.013 0.000 0.945 139 R CB -0.170 30.140 30.300 0.017 0.000 0.845 139 R HN 0.158 nan 8.270 nan 0.000 0.430 140 R N -0.129 120.380 120.500 0.015 0.000 2.091 140 R HA -0.100 4.241 4.340 0.001 0.000 0.238 140 R C 2.408 178.705 176.300 -0.004 0.000 1.136 140 R CA 1.850 57.956 56.100 0.009 0.000 0.959 140 R CB -0.222 30.090 30.300 0.021 0.000 0.856 140 R HN 0.150 nan 8.270 nan 0.000 0.437 141 S N 0.796 116.492 115.700 -0.007 0.000 2.382 141 S HA -0.089 4.382 4.470 0.001 0.000 0.228 141 S C 1.508 176.099 174.600 -0.016 0.000 1.027 141 S CA 1.207 59.395 58.200 -0.019 0.000 0.991 141 S CB -0.235 62.953 63.200 -0.020 0.000 0.823 141 S HN 0.329 nan 8.310 nan 0.000 0.469 142 N N 1.444 120.139 118.700 -0.008 0.000 2.188 142 N HA -0.020 4.720 4.740 0.001 0.000 0.184 142 N C 1.832 177.337 175.510 -0.007 0.000 1.018 142 N CA 0.889 53.934 53.050 -0.007 0.000 0.858 142 N CB -0.324 38.162 38.487 -0.002 0.000 0.989 142 N HN 0.499 nan 8.380 nan 0.000 0.426 143 Q N -0.020 119.777 119.800 -0.005 0.000 2.119 143 Q HA 0.045 4.386 4.340 0.001 0.000 0.201 143 Q C 1.987 177.982 176.000 -0.009 0.000 0.972 143 Q CA 1.307 57.107 55.803 -0.005 0.000 0.847 143 Q CB -0.086 28.651 28.738 -0.002 0.000 0.903 143 Q HN 0.378 nan 8.270 nan 0.000 0.433 144 A N 1.104 123.916 122.820 -0.013 0.000 1.877 144 A HA -0.247 4.074 4.320 0.001 0.000 0.216 144 A C 1.947 179.520 177.584 -0.019 0.000 1.186 144 A CA 1.707 53.733 52.037 -0.019 0.000 0.620 144 A CB -0.488 18.495 19.000 -0.029 0.000 0.822 144 A HN 0.297 nan 8.150 nan 0.000 0.443 145 E N 0.801 120.989 120.200 -0.019 0.000 2.058 145 E HA -0.196 4.155 4.350 0.001 0.000 0.194 145 E C 1.767 178.359 176.600 -0.013 0.000 0.997 145 E CA 1.931 58.320 56.400 -0.018 0.000 0.801 145 E CB -0.243 29.446 29.700 -0.018 0.000 0.746 145 E HN 0.600 nan 8.360 nan 0.000 0.450 146 N N -0.321 118.373 118.700 -0.010 0.000 2.216 146 N HA -0.064 4.677 4.740 0.001 0.000 0.183 146 N C 1.806 177.312 175.510 -0.007 0.000 1.017 146 N CA 1.230 54.276 53.050 -0.008 0.000 0.861 146 N CB -0.757 37.727 38.487 -0.006 0.000 0.986 146 N HN 0.329 nan 8.380 nan 0.000 0.428 147 G N 1.225 110.021 108.800 -0.007 0.000 2.422 147 G HA2 -0.162 3.798 3.960 0.001 0.000 0.218 147 G HA3 -0.162 3.798 3.960 0.001 0.000 0.218 147 G C 1.636 176.533 174.900 -0.006 0.000 1.146 147 G CA 0.322 45.418 45.100 -0.006 0.000 0.769 147 G HN 0.262 nan 8.290 nan 0.000 0.547 148 I N 0.944 121.509 120.570 -0.009 0.000 2.406 148 I HA -0.028 4.143 4.170 0.001 0.000 0.249 148 I C 3.189 179.302 176.117 -0.006 0.000 1.122 148 I CA 0.699 61.994 61.300 -0.008 0.000 1.431 148 I CB -0.030 37.962 38.000 -0.013 0.000 1.087 148 I HN 0.235 nan 8.210 nan 0.000 0.424 149 A N 0.756 123.571 122.820 -0.007 0.000 1.902 149 A HA -0.154 4.166 4.320 0.001 0.000 0.217 149 A C 2.527 180.108 177.584 -0.005 0.000 1.181 149 A CA 1.765 53.799 52.037 -0.006 0.000 0.623 149 A CB -0.785 18.211 19.000 -0.007 0.000 0.818 149 A HN 0.407 nan 8.150 nan 0.000 0.443 150 A N -0.467 122.350 122.820 -0.005 0.000 1.858 150 A HA -0.070 4.251 4.320 0.001 0.000 0.216 150 A C 2.124 179.705 177.584 -0.004 0.000 1.190 150 A CA 1.800 53.835 52.037 -0.004 0.000 0.617 150 A CB -0.715 18.283 19.000 -0.004 0.000 0.827 150 A HN 0.623 nan 8.150 nan 0.000 0.443 151 L N -0.045 121.176 121.223 -0.003 0.000 2.042 151 L HA -0.131 4.210 4.340 0.001 0.000 0.210 151 L C 2.453 179.320 176.870 -0.006 0.000 1.076 151 L CA 2.285 57.123 54.840 -0.003 0.000 0.749 151 L CB -0.690 41.369 42.059 -0.000 0.000 0.893 151 L HN 0.486 nan 8.230 nan 0.000 0.432 152 R N -0.369 120.128 120.500 -0.004 0.000 2.127 152 R HA -0.186 4.155 4.340 0.001 0.000 0.238 152 R C 1.950 178.245 176.300 -0.008 0.000 1.134 152 R CA 1.750 57.847 56.100 -0.004 0.000 0.975 152 R CB -0.120 30.180 30.300 -0.000 0.000 0.865 152 R HN 0.567 nan 8.270 nan 0.000 0.447 153 E N -0.784 119.411 120.200 -0.008 0.000 2.274 153 E HA -0.054 4.297 4.350 0.001 0.000 0.194 153 E C 1.295 177.887 176.600 -0.013 0.000 0.996 153 E CA 1.074 57.468 56.400 -0.010 0.000 0.840 153 E CB 0.298 29.994 29.700 -0.008 0.000 0.772 153 E HN 0.268 nan 8.360 nan 0.000 0.491 154 S N -0.286 115.406 115.700 -0.013 0.000 2.524 154 S HA 0.107 4.578 4.470 0.001 0.000 0.215 154 S C 0.388 174.974 174.600 -0.022 0.000 0.986 154 S CA -0.282 57.909 58.200 -0.015 0.000 0.911 154 S CB 0.482 63.675 63.200 -0.011 0.000 0.805 154 S HN 0.153 nan 8.310 nan 0.000 0.501 155 C N 2.190 121.474 119.300 -0.027 0.000 2.391 155 C HA 0.397 4.858 4.460 0.001 0.000 0.339 155 C C 1.512 176.473 174.990 -0.047 0.000 1.205 155 C CA -0.904 58.089 59.018 -0.041 0.000 1.937 155 C CB 1.221 28.938 27.740 -0.039 0.000 2.341 155 C HN 0.439 nan 8.230 nan 0.000 0.516 156 D N 0.758 121.119 120.400 -0.065 0.000 2.084 156 D HA -0.053 4.587 4.640 0.001 0.000 0.194 156 D C 0.479 176.738 176.300 -0.068 0.000 0.990 156 D CA 1.594 55.553 54.000 -0.069 0.000 0.826 156 D CB 0.222 40.970 40.800 -0.087 0.000 0.971 156 D HN 0.550 nan 8.370 nan 0.000 0.453 157 T N 0.358 114.865 114.554 -0.078 0.000 2.886 157 T HA 0.441 4.791 4.350 0.001 0.000 0.292 157 T C -0.974 173.700 174.700 -0.042 0.000 1.012 157 T CA -0.595 61.470 62.100 -0.059 0.000 0.982 157 T CB 2.351 71.176 68.868 -0.071 0.000 1.018 157 T HN -0.132 nan 8.240 nan 0.000 0.451 158 L N 4.824 126.041 121.223 -0.010 0.000 2.342 158 L HA 0.634 4.975 4.340 0.001 0.000 0.276 158 L C -1.106 175.782 176.870 0.030 0.000 0.997 158 L CA -0.493 54.351 54.840 0.007 0.000 0.838 158 L CB 0.454 42.517 42.059 0.007 0.000 1.224 158 L HN 0.631 nan 8.230 nan 0.000 0.416 159 I N 5.777 126.372 120.570 0.041 0.000 2.352 159 I HA 0.307 4.478 4.170 0.001 0.000 0.290 159 I C -0.452 175.690 176.117 0.041 0.000 1.036 159 I CA -0.464 60.869 61.300 0.055 0.000 1.336 159 I CB 1.269 39.314 38.000 0.075 0.000 1.407 159 I HN 0.281 nan 8.210 nan 0.000 0.497 160 V N 8.138 128.070 119.914 0.030 0.000 2.384 160 V HA 0.410 4.531 4.120 0.001 0.000 0.287 160 V C 0.033 176.123 176.094 -0.007 0.000 1.020 160 V CA -0.470 61.833 62.300 0.004 0.000 0.850 160 V CB 1.630 33.447 31.823 -0.010 0.000 0.987 160 V HN 0.463 nan 8.190 nan 0.000 0.436 161 I N 7.841 128.399 120.570 -0.019 0.000 2.330 161 I HA 0.362 4.533 4.170 0.001 0.000 0.289 161 I C -2.272 173.796 176.117 -0.082 0.000 1.001 161 I CA -1.989 59.290 61.300 -0.036 0.000 1.193 161 I CB 2.150 40.136 38.000 -0.023 0.000 1.345 161 I HN 0.424 nan 8.210 nan 0.000 0.461 162 P HA 0.179 nan 4.420 nan 0.000 0.279 162 P C -0.184 177.004 177.300 -0.187 0.000 1.318 162 P CA -0.228 62.795 63.100 -0.128 0.000 0.819 162 P CB 0.749 32.395 31.700 -0.090 0.000 0.927 163 N N 2.560 121.051 118.700 -0.347 0.000 2.205 163 N HA -0.152 4.588 4.740 0.001 0.000 0.186 163 N C 0.959 176.237 175.510 -0.386 0.000 1.015 163 N CA 1.252 53.934 53.050 -0.614 0.000 0.862 163 N CB -0.410 37.192 38.487 -1.475 0.000 0.986 163 N HN 0.393 nan 8.380 nan 0.000 0.429 164 D N 0.405 120.678 120.400 -0.212 0.000 2.158 164 D HA -0.136 4.504 4.640 0.001 0.000 0.197 164 D C 1.806 178.139 176.300 0.055 0.000 0.995 164 D CA 0.849 54.871 54.000 0.037 0.000 0.846 164 D CB -0.035 40.772 40.800 0.012 0.000 0.941 164 D HN 0.188 nan 8.370 nan 0.000 0.456 165 R N 0.192 120.689 120.500 -0.005 0.000 2.189 165 R HA 0.051 4.392 4.340 0.001 0.000 0.218 165 R C 2.451 178.770 176.300 0.032 0.000 1.074 165 R CA 0.054 56.160 56.100 0.011 0.000 0.991 165 R CB -0.722 29.571 30.300 -0.012 0.000 0.883 165 R HN 0.333 nan 8.270 nan 0.000 0.457 166 L N 0.501 121.747 121.223 0.039 0.000 2.191 166 L HA -0.109 4.232 4.340 0.001 0.000 0.212 166 L C 2.139 179.069 176.870 0.100 0.000 1.103 166 L CA 0.891 55.772 54.840 0.068 0.000 0.769 166 L CB -0.363 41.748 42.059 0.086 0.000 0.908 166 L HN 0.114 nan 8.230 nan 0.000 0.438 167 L N -0.693 120.615 121.223 0.141 0.000 2.362 167 L HA -0.181 4.160 4.340 0.001 0.000 0.219 167 L C 1.774 178.681 176.870 0.062 0.000 1.134 167 L CA 0.813 55.719 54.840 0.110 0.000 0.807 167 L CB -0.317 41.826 42.059 0.140 0.000 0.927 167 L HN 0.402 nan 8.230 nan 0.000 0.447 168 Q N -0.542 119.290 119.800 0.053 0.000 2.247 168 Q HA 0.231 4.571 4.340 0.001 0.000 0.205 168 Q C -0.088 175.930 176.000 0.029 0.000 0.896 168 Q CA 0.114 55.938 55.803 0.035 0.000 0.950 168 Q CB 0.401 29.156 28.738 0.029 0.000 1.054 168 Q HN 0.450 nan 8.270 nan 0.000 0.482 169 M N -1.295 118.325 119.600 0.033 0.000 2.691 169 M HA 0.564 5.045 4.480 0.001 0.000 0.293 169 M C 0.440 176.756 176.300 0.027 0.000 1.259 169 M CA -0.437 54.880 55.300 0.028 0.000 0.827 169 M CB 2.114 34.731 32.600 0.030 0.000 1.753 169 M HN 0.164 nan 8.290 nan 0.000 0.465 170 G N 0.733 109.546 108.800 0.022 0.000 2.552 170 G HA2 -0.167 3.794 3.960 0.001 0.000 0.265 170 G HA3 -0.167 3.794 3.960 0.001 0.000 0.265 170 G C -1.173 173.734 174.900 0.013 0.000 1.234 170 G CA -0.327 44.784 45.100 0.019 0.000 0.944 170 G HN 0.718 nan 8.290 nan 0.000 0.568 171 D N 1.266 121.671 120.400 0.008 0.000 2.210 171 D HA 0.523 5.163 4.640 0.001 0.000 0.249 171 D C 1.247 177.544 176.300 -0.004 0.000 1.078 171 D CA 0.367 54.368 54.000 0.001 0.000 0.875 171 D CB 1.396 42.194 40.800 -0.002 0.000 1.175 171 D HN 0.819 nan 8.370 nan 0.000 0.440 172 A N 1.896 124.713 122.820 -0.006 0.000 2.172 172 A HA 0.035 4.356 4.320 0.001 0.000 0.216 172 A C 1.456 179.027 177.584 -0.022 0.000 1.154 172 A CA 1.270 53.301 52.037 -0.011 0.000 0.701 172 A CB 0.000 18.996 19.000 -0.007 0.000 0.789 172 A HN 0.535 nan 8.150 nan 0.000 0.465 173 A N 0.030 122.836 122.820 -0.024 0.000 2.610 173 A HA 0.494 4.814 4.320 0.001 0.000 0.286 173 A C 0.657 178.217 177.584 -0.040 0.000 1.306 173 A CA 0.180 52.197 52.037 -0.032 0.000 0.942 173 A CB -0.880 18.105 19.000 -0.025 0.000 1.112 173 A HN 0.797 nan 8.150 nan 0.000 0.527 174 V N -0.111 119.776 119.914 -0.045 0.000 2.740 174 V HA 0.462 4.582 4.120 0.001 0.000 0.303 174 V C 0.660 176.705 176.094 -0.082 0.000 1.054 174 V CA -0.106 62.163 62.300 -0.052 0.000 1.106 174 V CB 0.427 32.221 31.823 -0.048 0.000 0.957 174 V HN 0.613 nan 8.190 nan 0.000 0.486 175 S N 3.819 119.476 115.700 -0.072 0.000 2.655 175 S HA 0.366 4.836 4.470 0.001 0.000 0.265 175 S C 0.782 175.312 174.600 -0.116 0.000 1.240 175 S CA -0.161 57.984 58.200 -0.091 0.000 0.986 175 S CB 1.128 64.296 63.200 -0.053 0.000 0.985 175 S HN 0.851 nan 8.310 nan 0.000 0.562 176 L N 0.766 121.917 121.223 -0.121 0.000 2.046 176 L HA 0.046 4.387 4.340 0.001 0.000 0.208 176 L C 2.652 179.534 176.870 0.020 0.000 1.077 176 L CA 1.871 56.637 54.840 -0.122 0.000 0.747 176 L CB -0.807 41.219 42.059 -0.056 0.000 0.896 176 L HN 0.932 nan 8.230 nan 0.000 0.432 177 M N -1.198 118.447 119.600 0.076 0.000 2.117 177 M HA -0.230 4.251 4.480 0.001 0.000 0.262 177 M C 1.640 178.003 176.300 0.105 0.000 1.065 177 M CA 1.830 57.211 55.300 0.135 0.000 1.114 177 M CB -0.226 32.422 32.600 0.081 0.000 1.361 177 M HN 0.239 nan 8.290 nan 0.000 0.408 178 D N 0.232 120.652 120.400 0.034 0.000 2.144 178 D HA -0.085 4.556 4.640 0.001 0.000 0.199 178 D C 1.881 178.194 176.300 0.021 0.000 0.984 178 D CA 1.535 55.549 54.000 0.024 0.000 0.834 178 D CB -0.142 40.654 40.800 -0.007 0.000 0.955 178 D HN 0.442 nan 8.370 nan 0.000 0.465 179 A N -0.040 122.747 122.820 -0.055 0.000 1.873 179 A HA -0.125 4.196 4.320 0.001 0.000 0.215 179 A C 2.109 179.691 177.584 -0.003 0.000 1.186 179 A CA 0.921 52.899 52.037 -0.098 0.000 0.616 179 A CB -1.027 17.735 19.000 -0.396 0.000 0.823 179 A HN 0.209 nan 8.150 nan 0.000 0.442 180 F N -0.327 119.736 119.950 0.188 0.000 2.234 180 F HA -0.090 4.438 4.527 0.002 0.000 0.299 180 F C 2.592 178.458 175.800 0.108 0.000 1.087 180 F CA 1.130 59.239 58.000 0.181 0.000 1.340 180 F CB -0.130 38.963 39.000 0.155 0.000 1.031 180 F HN 0.096 nan 8.300 nan 0.000 0.500 181 R N -0.312 120.323 120.500 0.227 0.000 2.120 181 R HA -0.119 4.222 4.340 0.001 0.000 0.234 181 R C 2.277 178.644 176.300 0.110 0.000 1.123 181 R CA 1.470 57.652 56.100 0.137 0.000 0.975 181 R CB -0.513 29.840 30.300 0.089 0.000 0.866 181 R HN 0.145 nan 8.270 nan 0.000 0.446 182 S N 0.461 116.227 115.700 0.109 0.000 2.387 182 S HA -0.068 4.403 4.470 0.001 0.000 0.226 182 S C 1.984 176.642 174.600 0.097 0.000 1.026 182 S CA 1.037 59.290 58.200 0.088 0.000 0.972 182 S CB 0.024 63.273 63.200 0.082 0.000 0.814 182 S HN 0.460 nan 8.310 nan 0.000 0.477 183 A N 1.986 124.891 122.820 0.142 0.000 1.930 183 A HA -0.139 4.182 4.320 0.001 0.000 0.217 183 A C 1.779 179.424 177.584 0.103 0.000 1.175 183 A CA 1.576 53.688 52.037 0.125 0.000 0.627 183 A CB -0.609 18.509 19.000 0.196 0.000 0.815 183 A HN 0.329 nan 8.150 nan 0.000 0.443 184 D N -0.426 120.044 120.400 0.116 0.000 2.104 184 D HA -0.172 4.469 4.640 0.001 0.000 0.194 184 D C 1.895 178.222 176.300 0.046 0.000 0.994 184 D CA 1.756 55.800 54.000 0.072 0.000 0.830 184 D CB -0.354 40.484 40.800 0.064 0.000 0.959 184 D HN 0.601 nan 8.370 nan 0.000 0.452 185 E N 0.630 120.859 120.200 0.048 0.000 2.058 185 E HA -0.134 4.217 4.350 0.001 0.000 0.194 185 E C 2.016 178.634 176.600 0.030 0.000 0.997 185 E CA 0.901 57.321 56.400 0.033 0.000 0.801 185 E CB -0.265 29.456 29.700 0.035 0.000 0.746 185 E HN 0.051 nan 8.360 nan 0.000 0.450 186 V N 0.672 120.608 119.914 0.036 0.000 2.427 186 V HA -0.212 3.908 4.120 0.001 0.000 0.248 186 V C 2.425 178.538 176.094 0.031 0.000 1.051 186 V CA 1.550 63.869 62.300 0.031 0.000 1.048 186 V CB -0.462 31.378 31.823 0.027 0.000 0.666 186 V HN 0.303 nan 8.190 nan 0.000 0.456 187 L N -0.640 120.604 121.223 0.034 0.000 2.017 187 L HA -0.185 4.155 4.340 0.001 0.000 0.208 187 L C 2.500 179.383 176.870 0.022 0.000 1.073 187 L CA 1.404 56.265 54.840 0.036 0.000 0.745 187 L CB -0.721 41.363 42.059 0.041 0.000 0.894 187 L HN 0.365 nan 8.230 nan 0.000 0.432 188 L N 0.390 121.622 121.223 0.014 0.000 2.013 188 L HA -0.251 4.089 4.340 0.001 0.000 0.212 188 L C 2.275 179.143 176.870 -0.004 0.000 1.073 188 L CA 1.927 56.767 54.840 0.000 0.000 0.753 188 L CB -0.927 41.132 42.059 -0.001 0.000 0.890 188 L HN 0.253 nan 8.230 nan 0.000 0.432 189 N N 0.477 119.184 118.700 0.011 0.000 2.104 189 N HA -0.138 4.602 4.740 0.001 0.000 0.190 189 N C 1.846 177.367 175.510 0.019 0.000 1.024 189 N CA 1.569 54.628 53.050 0.015 0.000 0.853 189 N CB -1.034 37.467 38.487 0.023 0.000 1.008 189 N HN 0.593 nan 8.380 nan 0.000 0.424 190 G N 1.134 109.952 108.800 0.030 0.000 2.476 190 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 190 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 190 G C 1.748 176.678 174.900 0.050 0.000 1.164 190 G CA 1.135 46.269 45.100 0.057 0.000 0.768 190 G HN 0.215 nan 8.290 nan 0.000 0.560 191 V N 0.489 120.374 119.914 -0.050 0.000 2.244 191 V HA -0.206 3.915 4.120 0.001 0.000 0.244 191 V C 2.735 178.677 176.094 -0.253 0.000 1.042 191 V CA 2.289 64.398 62.300 -0.318 0.000 1.006 191 V CB -0.728 30.830 31.823 -0.442 0.000 0.641 191 V HN 0.509 nan 8.190 nan 0.000 0.446 192 Q N 0.313 120.037 119.800 -0.126 0.000 2.135 192 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 192 Q C 2.153 178.143 176.000 -0.017 0.000 0.981 192 Q CA 1.982 57.747 55.803 -0.064 0.000 0.856 192 Q CB -0.510 28.215 28.738 -0.021 0.000 0.902 192 Q HN 0.663 nan 8.270 nan 0.000 0.425 193 G N 0.420 109.223 108.800 0.006 0.000 2.448 193 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 193 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 193 G C 1.285 176.215 174.900 0.050 0.000 1.127 193 G CA 0.815 45.934 45.100 0.031 0.000 0.766 193 G HN 0.367 nan 8.290 nan 0.000 0.552 194 I N 0.860 121.473 120.570 0.072 0.000 2.364 194 I HA -0.054 4.116 4.170 0.001 0.000 0.241 194 I C 3.176 179.365 176.117 0.120 0.000 1.082 194 I CA 1.517 62.898 61.300 0.134 0.000 1.401 194 I CB -0.517 37.654 38.000 0.284 0.000 1.126 194 I HN 0.240 nan 8.210 nan 0.000 0.429 195 T N -2.089 112.499 114.554 0.057 0.000 2.833 195 T HA -0.168 4.182 4.350 0.001 0.000 0.269 195 T C 1.448 176.169 174.700 0.035 0.000 1.054 195 T CA 1.461 63.585 62.100 0.041 0.000 1.135 195 T CB -0.430 68.382 68.868 -0.093 0.000 0.869 195 T HN 0.123 nan 8.240 nan 0.000 0.466 196 D N 1.055 121.468 120.400 0.021 0.000 2.264 196 D HA 0.110 4.751 4.640 0.001 0.000 0.208 196 D C 1.978 178.302 176.300 0.041 0.000 0.966 196 D CA 0.297 54.312 54.000 0.026 0.000 0.864 196 D CB -0.357 40.456 40.800 0.021 0.000 0.933 196 D HN 0.391 nan 8.370 nan 0.000 0.499 197 L N -0.040 121.215 121.223 0.053 0.000 2.127 197 L HA -0.156 4.185 4.340 0.001 0.000 0.211 197 L C 2.117 179.025 176.870 0.064 0.000 1.089 197 L CA 0.886 55.760 54.840 0.057 0.000 0.757 197 L CB -0.176 41.920 42.059 0.061 0.000 0.899 197 L HN 0.077 nan 8.230 nan 0.000 0.434 198 I N -1.333 119.284 120.570 0.078 0.000 2.731 198 I HA -0.134 4.037 4.170 0.001 0.000 0.260 198 I C 2.454 178.606 176.117 0.058 0.000 1.138 198 I CA 1.308 62.662 61.300 0.089 0.000 1.461 198 I CB -0.172 37.911 38.000 0.140 0.000 1.128 198 I HN 0.286 nan 8.210 nan 0.000 0.438 199 T N -4.254 110.324 114.554 0.041 0.000 3.051 199 T HA -0.003 4.348 4.350 0.001 0.000 0.255 199 T C 1.153 175.866 174.700 0.021 0.000 1.085 199 T CA 0.677 62.790 62.100 0.022 0.000 1.109 199 T CB 0.126 68.998 68.868 0.005 0.000 0.921 199 T HN 0.163 nan 8.240 nan 0.000 0.488 200 T N 3.476 118.046 114.554 0.026 0.000 3.954 200 T HA 0.355 4.706 4.350 0.001 0.000 0.226 200 T C -3.137 171.580 174.700 0.028 0.000 1.049 200 T CA -1.359 60.756 62.100 0.024 0.000 1.481 200 T CB 0.553 69.433 68.868 0.021 0.000 0.853 200 T HN 0.083 nan 8.240 nan 0.000 0.632 201 P HA 0.333 nan 4.420 nan 0.000 0.268 201 P C 0.735 178.053 177.300 0.031 0.000 1.205 201 P CA 0.212 63.333 63.100 0.035 0.000 0.771 201 P CB 0.899 32.621 31.700 0.036 0.000 0.858 202 G N 1.469 110.288 108.800 0.032 0.000 2.714 202 G HA2 0.195 4.156 3.960 0.001 0.000 0.197 202 G HA3 0.195 4.156 3.960 0.001 0.000 0.197 202 G C 1.193 176.110 174.900 0.029 0.000 1.449 202 G CA -0.676 44.441 45.100 0.029 0.000 1.065 202 G HN 0.400 nan 8.290 nan 0.000 0.575 203 L N -0.396 120.844 121.223 0.027 0.000 2.081 203 L HA 0.009 4.350 4.340 0.001 0.000 0.212 203 L C 0.807 177.694 176.870 0.028 0.000 1.080 203 L CA 1.069 55.924 54.840 0.026 0.000 0.754 203 L CB -0.400 41.673 42.059 0.024 0.000 0.893 203 L HN 0.180 nan 8.230 nan 0.000 0.433 204 I N 0.625 121.215 120.570 0.033 0.000 2.328 204 I HA 0.113 4.284 4.170 0.001 0.000 0.287 204 I C -0.047 176.098 176.117 0.045 0.000 1.012 204 I CA -0.226 61.098 61.300 0.040 0.000 1.195 204 I CB 0.834 38.864 38.000 0.049 0.000 1.350 204 I HN 0.069 nan 8.210 nan 0.000 0.464 205 N N 6.889 125.613 118.700 0.040 0.000 2.439 205 N HA 0.228 4.969 4.740 0.001 0.000 0.249 205 N C -1.186 174.348 175.510 0.040 0.000 1.003 205 N CA -0.191 52.883 53.050 0.040 0.000 0.942 205 N CB 1.637 40.145 38.487 0.035 0.000 1.115 205 N HN 0.259 nan 8.380 nan 0.000 0.505 206 V N 4.462 124.401 119.914 0.042 0.000 2.311 206 V HA 0.131 4.251 4.120 0.001 0.000 0.275 206 V C -0.080 176.038 176.094 0.040 0.000 1.022 206 V CA -0.832 61.487 62.300 0.032 0.000 0.830 206 V CB 0.896 32.736 31.823 0.027 0.000 1.012 206 V HN 0.693 nan 8.190 nan 0.000 0.452 207 D N 3.008 123.432 120.400 0.040 0.000 2.451 207 D HA 0.111 4.752 4.640 0.001 0.000 0.259 207 D C 1.147 177.497 176.300 0.084 0.000 1.201 207 D CA -0.744 53.300 54.000 0.074 0.000 1.028 207 D CB 0.566 41.413 40.800 0.078 0.000 1.095 207 D HN 0.228 nan 8.370 nan 0.000 0.539 208 F N 0.550 120.506 119.950 0.010 0.000 2.115 208 F HA -0.218 4.309 4.527 0.001 0.000 0.300 208 F C 2.266 178.064 175.800 -0.003 0.000 1.092 208 F CA 2.432 60.436 58.000 0.007 0.000 1.245 208 F CB -0.694 38.309 39.000 0.006 0.000 0.995 208 F HN 0.396 nan 8.300 nan 0.000 0.481 209 A N 0.123 122.862 122.820 -0.134 0.000 1.908 209 A HA -0.213 4.108 4.320 0.001 0.000 0.218 209 A C 2.029 179.479 177.584 -0.223 0.000 1.181 209 A CA 1.984 53.892 52.037 -0.214 0.000 0.627 209 A CB -1.071 17.900 19.000 -0.049 0.000 0.818 209 A HN 0.493 nan 8.150 nan 0.000 0.445 210 D N -0.141 120.178 120.400 -0.136 0.000 2.123 210 D HA -0.116 4.524 4.640 0.001 0.000 0.196 210 D C 2.100 178.306 176.300 -0.157 0.000 0.992 210 D CA 1.554 55.486 54.000 -0.113 0.000 0.833 210 D CB -0.614 40.151 40.800 -0.058 0.000 0.954 210 D HN 0.247 nan 8.370 nan 0.000 0.455 211 V N 1.065 120.866 119.914 -0.188 0.000 2.261 211 V HA -0.250 3.871 4.120 0.001 0.000 0.246 211 V C 2.524 178.459 176.094 -0.266 0.000 1.047 211 V CA 1.671 63.861 62.300 -0.182 0.000 1.015 211 V CB -0.487 31.271 31.823 -0.108 0.000 0.642 211 V HN 0.132 nan 8.190 nan 0.000 0.446 212 K N 0.285 120.401 120.400 -0.474 0.000 2.059 212 K HA -0.225 4.096 4.320 0.001 0.000 0.212 212 K C 2.128 178.576 176.600 -0.253 0.000 1.050 212 K CA 2.008 58.029 56.287 -0.444 0.000 0.927 212 K CB -0.777 31.322 32.500 -0.667 0.000 0.714 212 K HN 0.507 nan 8.250 nan 0.000 0.447 213 G N 0.876 109.548 108.800 -0.214 0.000 2.418 213 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 213 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 213 G C 1.499 176.322 174.900 -0.128 0.000 1.158 213 G CA 0.961 45.973 45.100 -0.145 0.000 0.771 213 G HN 0.417 nan 8.290 nan 0.000 0.545 214 I N -0.180 120.310 120.570 -0.133 0.000 2.716 214 I HA 0.127 4.298 4.170 0.001 0.000 0.259 214 I C 2.463 178.506 176.117 -0.123 0.000 1.172 214 I CA 0.551 61.777 61.300 -0.123 0.000 1.478 214 I CB 0.162 38.089 38.000 -0.123 0.000 1.104 214 I HN 0.137 nan 8.210 nan 0.000 0.439 215 M N -0.648 118.874 119.600 -0.130 0.000 2.510 215 M HA 0.093 4.574 4.480 0.001 0.000 0.256 215 M C 0.787 177.018 176.300 -0.114 0.000 1.132 215 M CA 0.081 55.309 55.300 -0.119 0.000 1.105 215 M CB 0.079 32.606 32.600 -0.122 0.000 1.375 215 M HN -0.024 nan 8.290 nan 0.000 0.477 216 S N 1.226 116.854 115.700 -0.118 0.000 2.525 216 S HA 0.248 4.718 4.470 0.001 0.000 0.285 216 S C 1.197 175.747 174.600 -0.083 0.000 1.283 216 S CA 0.453 58.594 58.200 -0.098 0.000 1.072 216 S CB 0.410 63.552 63.200 -0.096 0.000 0.867 216 S HN 0.728 nan 8.310 nan 0.000 0.492 217 G N 2.425 111.183 108.800 -0.070 0.000 2.309 217 G HA2 -0.324 3.637 3.960 0.001 0.000 0.286 217 G HA3 -0.324 3.637 3.960 0.001 0.000 0.286 217 G C 0.855 175.717 174.900 -0.064 0.000 1.002 217 G CA 0.482 45.546 45.100 -0.059 0.000 0.786 217 G HN 1.018 nan 8.290 nan 0.000 0.511 218 A N -1.044 121.731 122.820 -0.075 0.000 2.066 218 A HA 0.508 4.829 4.320 0.001 0.000 0.218 218 A C 2.566 180.110 177.584 -0.067 0.000 1.157 218 A CA 1.934 53.919 52.037 -0.086 0.000 0.670 218 A CB -0.375 18.562 19.000 -0.104 0.000 0.804 218 A HN 2.636 nan 8.150 nan 0.000 0.453 219 G N -1.560 107.214 108.800 -0.044 0.000 2.498 219 G HA2 -0.142 3.818 3.960 0.001 0.000 0.245 219 G HA3 -0.142 3.818 3.960 0.001 0.000 0.245 219 G C 0.304 175.211 174.900 0.012 0.000 1.204 219 G CA 0.136 45.227 45.100 -0.015 0.000 0.933 219 G HN 1.082 nan 8.290 nan 0.000 0.574 220 T N 0.667 115.256 114.554 0.058 0.000 2.884 220 T HA 0.696 5.047 4.350 0.001 0.000 0.298 220 T C 0.449 175.261 174.700 0.187 0.000 0.998 220 T CA 1.271 63.432 62.100 0.101 0.000 1.124 220 T CB 0.263 69.190 68.868 0.100 0.000 0.931 220 T HN 2.119 nan 8.240 nan 0.000 0.531 221 A N 4.519 127.434 122.820 0.158 0.000 2.532 221 A HA 0.874 5.194 4.320 0.001 0.000 0.290 221 A C -1.415 176.277 177.584 0.180 0.000 1.143 221 A CA -0.813 51.347 52.037 0.204 0.000 0.728 221 A CB 1.335 20.381 19.000 0.077 0.000 1.317 221 A HN 0.807 nan 8.150 nan 0.000 0.414 222 L N 0.466 121.815 121.223 0.210 0.000 2.350 222 L HA 0.760 5.101 4.340 0.001 0.000 0.260 222 L C -0.334 176.598 176.870 0.103 0.000 1.015 222 L CA -0.663 54.252 54.840 0.125 0.000 0.821 222 L CB 2.229 44.353 42.059 0.109 0.000 1.370 222 L HN 0.960 nan 8.230 nan 0.000 0.416 223 M N 0.060 119.699 119.600 0.066 0.000 2.530 223 M HA 0.909 5.389 4.480 0.001 0.000 0.307 223 M C -0.606 175.721 176.300 0.046 0.000 1.161 223 M CA -0.446 54.888 55.300 0.056 0.000 0.903 223 M CB 2.289 34.920 32.600 0.051 0.000 1.711 223 M HN 0.468 nan 8.290 nan 0.000 0.451 224 G N 1.862 110.688 108.800 0.044 0.000 2.524 224 G HA2 0.780 4.741 3.960 0.001 0.000 0.310 224 G HA3 0.780 4.741 3.960 0.001 0.000 0.310 224 G C -2.151 172.771 174.900 0.036 0.000 1.279 224 G CA -0.831 44.292 45.100 0.038 0.000 0.974 224 G HN 0.944 nan 8.290 nan 0.000 0.484 225 I N 0.226 120.816 120.570 0.032 0.000 2.865 225 I HA 0.867 5.037 4.170 0.001 0.000 0.302 225 I C -0.157 175.977 176.117 0.029 0.000 1.140 225 I CA -0.614 60.705 61.300 0.031 0.000 1.021 225 I CB 2.470 40.487 38.000 0.029 0.000 1.233 225 I HN 0.838 nan 8.210 nan 0.000 0.427 226 G N 3.460 112.277 108.800 0.028 0.000 2.759 226 G HA2 0.613 4.574 3.960 0.001 0.000 0.297 226 G HA3 0.613 4.574 3.960 0.001 0.000 0.297 226 G C -1.839 173.075 174.900 0.024 0.000 1.434 226 G CA -0.228 44.887 45.100 0.026 0.000 0.980 226 G HN 0.798 nan 8.290 nan 0.000 0.531 227 S N -0.581 115.131 115.700 0.021 0.000 2.556 227 S HA 0.977 5.448 4.470 0.001 0.000 0.271 227 S C -0.467 174.143 174.600 0.017 0.000 1.135 227 S CA -0.198 58.013 58.200 0.019 0.000 0.858 227 S CB 2.053 65.264 63.200 0.019 0.000 1.114 227 S HN 2.436 nan 8.310 nan 0.000 0.468 228 A N 1.464 124.294 122.820 0.016 0.000 2.601 228 A HA 0.887 5.207 4.320 0.001 0.000 0.291 228 A C -1.146 176.447 177.584 0.016 0.000 1.075 228 A CA -1.042 51.004 52.037 0.015 0.000 0.671 228 A CB 1.384 20.392 19.000 0.014 0.000 1.277 228 A HN 0.876 nan 8.150 nan 0.000 0.417 229 R N -0.342 120.168 120.500 0.016 0.000 2.888 229 R HA 0.756 5.096 4.340 0.001 0.000 0.264 229 R C 0.492 176.803 176.300 0.018 0.000 1.045 229 R CA -0.129 55.981 56.100 0.016 0.000 0.962 229 R CB 1.818 32.127 30.300 0.015 0.000 1.210 229 R HN 2.372 nan 8.270 nan 0.000 0.479 230 G N 1.104 109.916 108.800 0.019 0.000 2.645 230 G HA2 -0.337 3.624 3.960 0.001 0.000 0.246 230 G HA3 -0.337 3.624 3.960 0.001 0.000 0.246 230 G C -0.413 174.502 174.900 0.026 0.000 1.322 230 G CA 0.101 45.214 45.100 0.021 0.000 0.898 230 G HN 0.746 nan 8.290 nan 0.000 0.573 231 E N 1.012 121.228 120.200 0.027 0.000 2.529 231 E HA 0.365 4.716 4.350 0.001 0.000 0.259 231 E C 1.477 178.098 176.600 0.034 0.000 0.966 231 E CA 1.218 57.639 56.400 0.035 0.000 0.937 231 E CB -0.442 29.277 29.700 0.031 0.000 0.923 231 E HN 2.372 nan 8.360 nan 0.000 0.468 232 G N 4.276 113.103 108.800 0.045 0.000 2.179 232 G HA2 -0.390 3.571 3.960 0.001 0.000 0.257 232 G HA3 -0.390 3.571 3.960 0.001 0.000 0.257 232 G C 0.869 175.780 174.900 0.017 0.000 1.010 232 G CA 0.813 45.933 45.100 0.034 0.000 0.736 232 G HN 0.796 nan 8.290 nan 0.000 0.513 233 R N -0.198 120.314 120.500 0.020 0.000 2.091 233 R HA -0.050 4.290 4.340 0.001 0.000 0.238 233 R C 2.321 178.623 176.300 0.004 0.000 1.136 233 R CA 1.980 58.088 56.100 0.014 0.000 0.959 233 R CB -0.812 29.499 30.300 0.018 0.000 0.856 233 R HN 0.294 nan 8.270 nan 0.000 0.437 234 S N 1.386 117.082 115.700 -0.007 0.000 2.368 234 S HA -0.006 4.465 4.470 0.001 0.000 0.225 234 S C 2.021 176.601 174.600 -0.033 0.000 1.030 234 S CA 1.182 59.366 58.200 -0.026 0.000 0.999 234 S CB -0.220 62.945 63.200 -0.059 0.000 0.844 234 S HN 0.224 nan 8.310 nan 0.000 0.459 235 L N 1.347 122.546 121.223 -0.040 0.000 2.056 235 L HA -0.153 4.188 4.340 0.001 0.000 0.207 235 L C 3.025 179.889 176.870 -0.011 0.000 1.078 235 L CA 1.635 56.454 54.840 -0.035 0.000 0.749 235 L CB -0.772 41.266 42.059 -0.035 0.000 0.901 235 L HN 0.383 nan 8.230 nan 0.000 0.433 236 K N 0.287 120.686 120.400 -0.002 0.000 2.001 236 K HA -0.064 4.257 4.320 0.001 0.000 0.208 236 K C 2.223 178.829 176.600 0.010 0.000 1.048 236 K CA 1.430 57.721 56.287 0.006 0.000 0.932 236 K CB -1.367 31.139 32.500 0.009 0.000 0.715 236 K HN 0.392 nan 8.250 nan 0.000 0.437 237 A N 1.075 123.901 122.820 0.010 0.000 1.948 237 A HA 0.135 4.456 4.320 0.001 0.000 0.220 237 A C 2.756 180.352 177.584 0.020 0.000 1.177 237 A CA 2.501 54.548 52.037 0.016 0.000 0.636 237 A CB -0.843 18.167 19.000 0.016 0.000 0.815 237 A HN 0.971 nan 8.150 nan 0.000 0.449 238 A N -0.758 122.072 122.820 0.017 0.000 1.930 238 A HA -0.082 4.239 4.320 0.001 0.000 0.215 238 A C 2.030 179.632 177.584 0.029 0.000 1.176 238 A CA 1.538 53.593 52.037 0.029 0.000 0.632 238 A CB -0.441 18.574 19.000 0.026 0.000 0.819 238 A HN 0.667 nan 8.150 nan 0.000 0.445 239 E N 0.011 120.222 120.200 0.020 0.000 2.106 239 E HA -0.155 4.196 4.350 0.001 0.000 0.192 239 E C 1.817 178.431 176.600 0.023 0.000 0.984 239 E CA 1.142 57.554 56.400 0.020 0.000 0.806 239 E CB -0.204 29.504 29.700 0.014 0.000 0.750 239 E HN 0.663 nan 8.360 nan 0.000 0.458 240 I N 1.032 121.615 120.570 0.021 0.000 2.179 240 I HA -0.252 3.919 4.170 0.001 0.000 0.242 240 I C 2.630 178.763 176.117 0.026 0.000 1.088 240 I CA 1.034 62.347 61.300 0.022 0.000 1.357 240 I CB -0.358 37.654 38.000 0.020 0.000 1.051 240 I HN 0.173 nan 8.210 nan 0.000 0.409 241 A N 1.088 123.926 122.820 0.030 0.000 1.877 241 A HA -0.185 4.136 4.320 0.001 0.000 0.216 241 A C 2.275 179.882 177.584 0.038 0.000 1.186 241 A CA 1.587 53.645 52.037 0.035 0.000 0.620 241 A CB -0.902 18.122 19.000 0.040 0.000 0.822 241 A HN 0.390 nan 8.150 nan 0.000 0.443 242 I N 0.041 120.635 120.570 0.041 0.000 2.454 242 I HA -0.208 3.963 4.170 0.001 0.000 0.254 242 I C 1.378 177.519 176.117 0.038 0.000 1.156 242 I CA 1.021 62.347 61.300 0.044 0.000 1.433 242 I CB -0.221 37.806 38.000 0.045 0.000 1.082 242 I HN 0.327 nan 8.210 nan 0.000 0.432 243 N N 0.020 118.739 118.700 0.031 0.000 2.236 243 N HA 0.047 4.787 4.740 0.001 0.000 0.196 243 N C 0.493 176.017 175.510 0.023 0.000 1.114 243 N CA 0.074 53.140 53.050 0.026 0.000 0.859 243 N CB 0.438 38.938 38.487 0.022 0.000 0.982 243 N HN 0.054 nan 8.380 nan 0.000 0.493 244 S N 2.225 117.941 115.700 0.026 0.000 2.642 244 S HA -0.005 4.465 4.470 0.001 0.000 0.308 244 S C -1.267 173.344 174.600 0.018 0.000 1.255 244 S CA -0.928 57.285 58.200 0.023 0.000 1.057 244 S CB 0.889 64.105 63.200 0.026 0.000 0.785 244 S HN 0.083 nan 8.310 nan 0.000 0.500 245 P HA -0.101 nan 4.420 nan 0.000 0.218 245 P C 1.177 178.478 177.300 0.002 0.000 1.146 245 P CA 1.106 64.211 63.100 0.008 0.000 0.813 245 P CB 0.003 31.710 31.700 0.012 0.000 0.778 246 L N -1.766 119.460 121.223 0.005 0.000 2.275 246 L HA -0.103 4.238 4.340 0.001 0.000 0.215 246 L C 2.258 179.128 176.870 0.000 0.000 1.119 246 L CA 0.921 55.761 54.840 -0.001 0.000 0.790 246 L CB -0.680 41.383 42.059 0.007 0.000 0.919 246 L HN 0.008 nan 8.230 nan 0.000 0.443 247 L N -0.443 120.787 121.223 0.011 0.000 2.558 247 L HA 0.013 4.354 4.340 0.001 0.000 0.225 247 L C 0.530 177.397 176.870 -0.005 0.000 1.128 247 L CA 0.259 55.112 54.840 0.022 0.000 0.868 247 L CB -0.037 42.049 42.059 0.045 0.000 1.006 247 L HN 0.313 nan 8.230 nan 0.000 0.454 248 E N -0.355 119.834 120.200 -0.018 0.000 2.389 248 E HA -0.303 4.047 4.350 0.001 0.000 0.243 248 E C 0.772 177.352 176.600 -0.033 0.000 1.154 248 E CA 0.271 56.647 56.400 -0.039 0.000 0.723 248 E CB -1.171 28.481 29.700 -0.079 0.000 1.261 248 E HN 0.556 nan 8.360 nan 0.000 0.390 249 A N -0.955 121.863 122.820 -0.005 0.000 2.826 249 A HA -0.335 3.986 4.320 0.001 0.000 0.274 249 A C 1.310 178.906 177.584 0.021 0.000 1.443 249 A CA 1.579 53.621 52.037 0.009 0.000 0.833 249 A CB -1.784 17.217 19.000 0.002 0.000 1.023 249 A HN 0.412 nan 8.150 nan 0.000 0.600 250 S N -1.785 113.933 115.700 0.030 0.000 2.559 250 S HA 0.175 4.646 4.470 0.001 0.000 0.226 250 S C 1.356 176.066 174.600 0.183 0.000 1.000 250 S CA 0.701 58.938 58.200 0.061 0.000 0.948 250 S CB 0.118 63.268 63.200 -0.083 0.000 0.870 250 S HN 0.823 nan 8.310 nan 0.000 0.497 251 M N 3.539 123.222 119.600 0.139 0.000 2.089 251 M HA -0.202 4.279 4.480 0.001 0.000 0.257 251 M C 1.938 178.319 176.300 0.134 0.000 1.071 251 M CA 2.564 57.946 55.300 0.136 0.000 1.096 251 M CB -0.869 31.784 32.600 0.087 0.000 1.330 251 M HN 0.311 nan 8.290 nan 0.000 0.403 252 E N -0.524 119.746 120.200 0.117 0.000 2.267 252 E HA -0.024 4.326 4.350 0.001 0.000 0.197 252 E C 1.920 178.632 176.600 0.187 0.000 0.998 252 E CA 1.466 57.938 56.400 0.120 0.000 0.830 252 E CB -1.588 28.161 29.700 0.083 0.000 0.751 252 E HN 0.832 nan 8.360 nan 0.000 0.491 253 G N -1.066 107.859 108.800 0.209 0.000 3.126 253 G HA2 0.468 4.429 3.960 0.001 0.000 0.224 253 G HA3 0.468 4.429 3.960 0.001 0.000 0.224 253 G C 0.716 175.690 174.900 0.122 0.000 1.142 253 G CA 0.551 45.787 45.100 0.227 0.000 0.759 253 G HN 0.770 nan 8.290 nan 0.000 0.550 254 A N 0.250 123.102 122.820 0.054 0.000 2.409 254 A HA 0.537 4.858 4.320 0.001 0.000 0.262 254 A C 1.182 178.611 177.584 -0.258 0.000 1.113 254 A CA -0.257 51.612 52.037 -0.280 0.000 0.790 254 A CB 0.697 19.554 19.000 -0.238 0.000 1.046 254 A HN 0.138 nan 8.150 nan 0.000 0.496 255 Q N 1.338 120.923 119.800 -0.358 0.000 2.354 255 Q HA 0.116 4.456 4.340 0.001 0.000 0.203 255 Q C 0.778 176.648 176.000 -0.216 0.000 0.933 255 Q CA 1.087 56.725 55.803 -0.275 0.000 0.901 255 Q CB 0.381 28.958 28.738 -0.268 0.000 1.007 255 Q HN 0.829 nan 8.270 nan 0.000 0.495 256 G N -0.014 108.632 108.800 -0.256 0.000 2.609 256 G HA2 0.552 4.513 3.960 0.001 0.000 0.308 256 G HA3 0.552 4.513 3.960 0.001 0.000 0.308 256 G C -1.306 173.471 174.900 -0.205 0.000 1.369 256 G CA -0.257 44.718 45.100 -0.208 0.000 0.958 256 G HN -0.062 nan 8.290 nan 0.000 0.499 257 V N 3.101 122.903 119.914 -0.186 0.000 2.569 257 V HA 0.461 4.582 4.120 0.001 0.000 0.301 257 V C -0.901 175.062 176.094 -0.218 0.000 1.044 257 V CA -0.796 61.394 62.300 -0.183 0.000 0.874 257 V CB 1.685 33.403 31.823 -0.175 0.000 1.002 257 V HN 0.725 nan 8.190 nan 0.000 0.424 258 L N 5.744 126.869 121.223 -0.164 0.000 2.287 258 L HA 0.716 5.056 4.340 0.001 0.000 0.287 258 L C -0.521 176.273 176.870 -0.126 0.000 1.022 258 L CA -0.019 54.727 54.840 -0.156 0.000 0.814 258 L CB 1.296 43.301 42.059 -0.090 0.000 1.217 258 L HN 0.767 nan 8.230 nan 0.000 0.420 259 M N 4.289 123.793 119.600 -0.160 0.000 2.393 259 M HA 0.542 5.023 4.480 0.001 0.000 0.316 259 M C -0.881 175.442 176.300 0.037 0.000 1.087 259 M CA -0.411 54.862 55.300 -0.044 0.000 0.937 259 M CB 1.980 34.574 32.600 -0.010 0.000 1.668 259 M HN 0.803 nan 8.290 nan 0.000 0.438 260 S N 5.287 121.022 115.700 0.058 0.000 2.473 260 S HA 0.694 5.165 4.470 0.001 0.000 0.307 260 S C -0.899 173.744 174.600 0.073 0.000 1.094 260 S CA -0.856 57.384 58.200 0.067 0.000 1.070 260 S CB 1.737 64.967 63.200 0.049 0.000 1.019 260 S HN 0.803 nan 8.310 nan 0.000 0.480 261 I N 3.110 123.723 120.570 0.073 0.000 2.382 261 I HA 0.741 4.912 4.170 0.001 0.000 0.286 261 I C -0.288 175.854 176.117 0.041 0.000 1.002 261 I CA -0.635 60.697 61.300 0.054 0.000 1.135 261 I CB 1.141 39.169 38.000 0.048 0.000 1.288 261 I HN 0.973 nan 8.210 nan 0.000 0.448 262 A N 5.135 127.975 122.820 0.034 0.000 2.312 262 A HA 0.966 5.287 4.320 0.001 0.000 0.326 262 A C -0.110 177.489 177.584 0.025 0.000 1.172 262 A CA -0.002 52.053 52.037 0.029 0.000 0.821 262 A CB 1.215 20.231 19.000 0.028 0.000 1.166 262 A HN 0.932 nan 8.150 nan 0.000 0.493 263 G N -0.347 108.467 108.800 0.024 0.000 2.606 263 G HA2 0.616 4.577 3.960 0.001 0.000 0.300 263 G HA3 0.616 4.577 3.960 0.001 0.000 0.300 263 G C 0.090 175.003 174.900 0.021 0.000 1.360 263 G CA 0.037 45.150 45.100 0.022 0.000 0.783 263 G HN 1.308 nan 8.290 nan 0.000 0.484 264 G N -0.668 108.145 108.800 0.020 0.000 2.744 264 G HA2 0.337 4.297 3.960 0.001 0.000 0.257 264 G HA3 0.337 4.297 3.960 0.001 0.000 0.257 264 G C 1.383 176.295 174.900 0.020 0.000 1.244 264 G CA 0.809 45.920 45.100 0.019 0.000 0.916 264 G HN 0.994 nan 8.290 nan 0.000 0.564 265 S N -0.186 115.525 115.700 0.019 0.000 2.420 265 S HA -0.154 4.317 4.470 0.001 0.000 0.237 265 S C 1.783 176.395 174.600 0.020 0.000 1.023 265 S CA 1.805 60.017 58.200 0.019 0.000 0.991 265 S CB -0.239 62.971 63.200 0.016 0.000 0.792 265 S HN 0.744 nan 8.310 nan 0.000 0.488 266 D N 0.464 120.877 120.400 0.021 0.000 2.342 266 D HA 0.046 4.686 4.640 0.001 0.000 0.221 266 D C 0.317 176.635 176.300 0.029 0.000 1.101 266 D CA -0.294 53.720 54.000 0.023 0.000 0.837 266 D CB -0.484 40.329 40.800 0.021 0.000 0.938 266 D HN 0.292 nan 8.370 nan 0.000 0.508 267 L N 1.841 123.081 121.223 0.028 0.000 2.500 267 L HA 0.423 4.763 4.340 0.001 0.000 0.272 267 L C 0.541 177.432 176.870 0.036 0.000 1.149 267 L CA 0.046 54.905 54.840 0.031 0.000 0.897 267 L CB 0.636 42.710 42.059 0.025 0.000 1.178 267 L HN 0.061 nan 8.230 nan 0.000 0.473 268 G N 4.648 113.479 108.800 0.052 0.000 2.477 268 G HA2 0.340 4.301 3.960 0.001 0.000 0.304 268 G HA3 0.340 4.301 3.960 0.001 0.000 0.304 268 G C 0.766 175.705 174.900 0.064 0.000 1.175 268 G CA -0.697 44.442 45.100 0.066 0.000 0.907 268 G HN 0.767 nan 8.290 nan 0.000 0.509 269 L N 0.377 121.639 121.223 0.065 0.000 2.131 269 L HA -0.087 4.254 4.340 0.001 0.000 0.210 269 L C 2.484 179.382 176.870 0.048 0.000 1.092 269 L CA 1.032 55.898 54.840 0.042 0.000 0.759 269 L CB -0.335 41.751 42.059 0.044 0.000 0.903 269 L HN 0.642 nan 8.230 nan 0.000 0.435 270 F N 1.277 121.213 119.950 -0.024 0.000 2.069 270 F HA -0.271 4.257 4.527 0.002 0.000 0.298 270 F C 2.434 178.214 175.800 -0.033 0.000 1.113 270 F CA 1.913 59.896 58.000 -0.028 0.000 1.214 270 F CB -0.199 38.789 39.000 -0.020 0.000 0.978 270 F HN 0.068 nan 8.300 nan 0.000 0.474 271 E N 0.429 120.565 120.200 -0.107 0.000 2.051 271 E HA -0.223 4.128 4.350 0.001 0.000 0.192 271 E C 2.384 178.859 176.600 -0.208 0.000 0.991 271 E CA 1.775 58.057 56.400 -0.196 0.000 0.799 271 E CB -0.377 29.314 29.700 -0.016 0.000 0.748 271 E HN 0.495 nan 8.360 nan 0.000 0.449 272 I N 1.532 122.026 120.570 -0.126 0.000 2.151 272 I HA -0.317 3.854 4.170 0.001 0.000 0.243 272 I C 2.354 178.344 176.117 -0.212 0.000 1.080 272 I CA 1.232 62.460 61.300 -0.119 0.000 1.339 272 I CB -0.284 37.676 38.000 -0.066 0.000 1.039 272 I HN 0.089 nan 8.210 nan 0.000 0.409 273 N N 0.390 118.944 118.700 -0.244 0.000 2.223 273 N HA -0.194 4.547 4.740 0.001 0.000 0.185 273 N C 1.768 177.070 175.510 -0.347 0.000 1.016 273 N CA 1.133 54.006 53.050 -0.295 0.000 0.863 273 N CB 0.047 38.402 38.487 -0.221 0.000 0.983 273 N HN 0.205 nan 8.380 nan 0.000 0.429 274 E N 0.186 120.130 120.200 -0.426 0.000 2.077 274 E HA -0.106 4.245 4.350 0.001 0.000 0.193 274 E C 1.908 178.359 176.600 -0.248 0.000 0.989 274 E CA 1.046 57.218 56.400 -0.380 0.000 0.800 274 E CB -0.575 28.831 29.700 -0.489 0.000 0.746 274 E HN 0.475 nan 8.360 nan 0.000 0.452 275 A N 1.609 124.298 122.820 -0.218 0.000 1.877 275 A HA -0.091 4.230 4.320 0.001 0.000 0.216 275 A C 2.455 179.943 177.584 -0.160 0.000 1.186 275 A CA 2.180 54.138 52.037 -0.132 0.000 0.620 275 A CB -0.685 18.268 19.000 -0.079 0.000 0.822 275 A HN 0.269 nan 8.150 nan 0.000 0.443 276 A N -0.739 121.867 122.820 -0.357 0.000 1.883 276 A HA -0.163 4.158 4.320 0.001 0.000 0.217 276 A C 2.504 179.808 177.584 -0.467 0.000 1.186 276 A CA 2.350 53.895 52.037 -0.820 0.000 0.624 276 A CB -1.103 17.090 19.000 -1.345 0.000 0.822 276 A HN 0.597 nan 8.150 nan 0.000 0.444 277 S N -0.876 114.634 115.700 -0.316 0.000 2.383 277 S HA -0.154 4.317 4.470 0.001 0.000 0.229 277 S C 1.911 176.470 174.600 -0.068 0.000 1.030 277 S CA 1.593 59.694 58.200 -0.164 0.000 1.002 277 S CB -0.443 62.666 63.200 -0.151 0.000 0.829 277 S HN 0.511 nan 8.310 nan 0.000 0.467 278 L N 1.614 122.800 121.223 -0.062 0.000 2.093 278 L HA 0.082 4.423 4.340 0.001 0.000 0.208 278 L C 2.249 179.142 176.870 0.038 0.000 1.085 278 L CA 1.603 56.436 54.840 -0.012 0.000 0.755 278 L CB -0.990 41.059 42.059 -0.018 0.000 0.904 278 L HN 0.224 nan 8.230 nan 0.000 0.435 279 V N -0.249 119.716 119.914 0.086 0.000 2.307 279 V HA -0.286 3.835 4.120 0.001 0.000 0.245 279 V C 2.623 178.831 176.094 0.190 0.000 1.045 279 V CA 1.800 64.204 62.300 0.173 0.000 1.024 279 V CB -0.666 31.345 31.823 0.313 0.000 0.651 279 V HN 0.526 nan 8.190 nan 0.000 0.449 280 Q N -0.194 119.751 119.800 0.242 0.000 2.062 280 Q HA -0.292 4.049 4.340 0.001 0.000 0.209 280 Q C 2.113 178.167 176.000 0.090 0.000 0.996 280 Q CA 2.090 58.003 55.803 0.182 0.000 0.859 280 Q CB -0.433 28.394 28.738 0.148 0.000 0.920 280 Q HN 0.631 nan 8.270 nan 0.000 0.415 281 D N 0.199 120.632 120.400 0.055 0.000 2.149 281 D HA -0.141 4.499 4.640 0.001 0.000 0.198 281 D C 1.634 177.952 176.300 0.030 0.000 0.990 281 D CA 1.412 55.429 54.000 0.030 0.000 0.839 281 D CB -0.204 40.604 40.800 0.015 0.000 0.948 281 D HN 0.297 nan 8.370 nan 0.000 0.460 282 A N 0.504 123.351 122.820 0.043 0.000 2.066 282 A HA 0.286 4.607 4.320 0.001 0.000 0.218 282 A C 1.399 179.014 177.584 0.050 0.000 1.157 282 A CA 0.858 52.921 52.037 0.043 0.000 0.670 282 A CB -0.270 18.759 19.000 0.049 0.000 0.804 282 A HN 0.237 nan 8.150 nan 0.000 0.453 283 A N -0.545 122.311 122.820 0.060 0.000 2.296 283 A HA 0.404 4.724 4.320 0.001 0.000 0.264 283 A C 0.415 178.042 177.584 0.073 0.000 1.097 283 A CA -0.446 51.634 52.037 0.072 0.000 0.811 283 A CB -0.248 18.794 19.000 0.070 0.000 1.072 283 A HN 0.508 nan 8.150 nan 0.000 0.495 284 H N 0.766 119.843 119.070 0.011 0.000 3.001 284 H HA 0.024 4.581 4.556 0.000 0.000 0.334 284 H C -1.586 173.744 175.328 0.003 0.000 1.034 284 H CA -0.679 55.373 56.048 0.007 0.000 1.420 284 H CB 0.836 30.596 29.762 -0.003 0.000 1.405 284 H HN 0.254 nan 8.280 nan 0.000 0.593 285 P HA -0.132 nan 4.420 nan 0.000 0.216 285 P C 0.425 177.767 177.300 0.070 0.000 1.150 285 P CA 1.359 64.390 63.100 -0.115 0.000 0.843 285 P CB 0.305 31.877 31.700 -0.215 0.000 0.787 286 D N -1.073 119.514 120.400 0.311 0.000 2.325 286 D HA 0.172 4.812 4.640 0.001 0.000 0.225 286 D C 0.606 176.988 176.300 0.136 0.000 1.096 286 D CA 0.032 54.166 54.000 0.223 0.000 0.844 286 D CB -0.361 40.560 40.800 0.201 0.000 0.925 286 D HN 0.097 nan 8.370 nan 0.000 0.513 287 A N 1.159 124.067 122.820 0.148 0.000 2.511 287 A HA 0.009 4.330 4.320 0.001 0.000 0.242 287 A C 0.561 178.133 177.584 -0.019 0.000 1.069 287 A CA -0.168 51.883 52.037 0.024 0.000 0.763 287 A CB 0.003 19.020 19.000 0.028 0.000 1.001 287 A HN 0.181 nan 8.150 nan 0.000 0.498 288 N N 2.507 121.167 118.700 -0.066 0.000 2.406 288 N HA 0.381 5.122 4.740 0.001 0.000 0.251 288 N C -1.037 174.393 175.510 -0.134 0.000 1.069 288 N CA -0.202 52.799 53.050 -0.081 0.000 0.947 288 N CB 0.205 38.639 38.487 -0.088 0.000 1.111 288 N HN 0.553 nan 8.380 nan 0.000 0.497 289 I N 4.867 125.340 120.570 -0.162 0.000 2.406 289 I HA 0.372 4.543 4.170 0.001 0.000 0.290 289 I C -0.171 175.698 176.117 -0.413 0.000 0.999 289 I CA -0.759 60.332 61.300 -0.348 0.000 1.124 289 I CB 1.851 39.574 38.000 -0.462 0.000 1.289 289 I HN 0.348 nan 8.210 nan 0.000 0.441 290 I N 5.738 126.056 120.570 -0.421 0.000 2.412 290 I HA 0.378 4.549 4.170 0.001 0.000 0.296 290 I C -0.917 174.945 176.117 -0.424 0.000 0.987 290 I CA -0.432 60.688 61.300 -0.299 0.000 1.180 290 I CB 1.376 39.284 38.000 -0.154 0.000 1.340 290 I HN 0.350 nan 8.210 nan 0.000 0.455 291 F N 3.656 123.599 119.950 -0.011 0.000 2.444 291 F HA 0.675 5.203 4.527 0.001 0.000 0.342 291 F C 0.686 176.484 175.800 -0.004 0.000 1.121 291 F CA -0.479 57.516 58.000 -0.008 0.000 0.997 291 F CB 1.962 40.955 39.000 -0.012 0.000 1.130 291 F HN 0.402 nan 8.300 nan 0.000 0.454 292 G N 0.702 109.601 108.800 0.165 0.000 2.658 292 G HA2 0.684 4.645 3.960 0.001 0.000 0.292 292 G HA3 0.684 4.645 3.960 0.001 0.000 0.292 292 G C -1.225 173.730 174.900 0.091 0.000 1.320 292 G CA -0.864 44.299 45.100 0.105 0.000 0.933 292 G HN 0.584 nan 8.290 nan 0.000 0.476 293 T N -2.706 111.888 114.554 0.067 0.000 2.916 293 T HA 0.749 5.100 4.350 0.001 0.000 0.292 293 T C -1.017 173.709 174.700 0.044 0.000 1.055 293 T CA -0.793 61.339 62.100 0.053 0.000 1.009 293 T CB 1.970 70.863 68.868 0.042 0.000 1.118 293 T HN 0.609 nan 8.240 nan 0.000 0.497 294 V N 1.820 121.757 119.914 0.039 0.000 2.656 294 V HA 0.477 4.598 4.120 0.001 0.000 0.307 294 V C -0.380 175.732 176.094 0.029 0.000 1.051 294 V CA -0.991 61.329 62.300 0.034 0.000 0.893 294 V CB 1.808 33.651 31.823 0.033 0.000 0.999 294 V HN 0.898 nan 8.190 nan 0.000 0.426 295 I N 3.973 124.559 120.570 0.026 0.000 2.312 295 I HA 0.357 4.528 4.170 0.001 0.000 0.291 295 I C -0.540 175.590 176.117 0.022 0.000 1.031 295 I CA 0.243 61.557 61.300 0.023 0.000 1.293 295 I CB 0.943 38.956 38.000 0.022 0.000 1.403 295 I HN 0.556 nan 8.210 nan 0.000 0.484 296 D N 5.920 126.333 120.400 0.021 0.000 2.389 296 D HA 0.141 4.782 4.640 0.001 0.000 0.256 296 D C 0.277 176.587 176.300 0.018 0.000 1.239 296 D CA -0.312 53.699 54.000 0.019 0.000 0.925 296 D CB 1.039 41.851 40.800 0.020 0.000 1.145 296 D HN 0.394 nan 8.370 nan 0.000 0.542 297 D N 0.867 121.277 120.400 0.017 0.000 2.348 297 D HA -0.121 4.520 4.640 0.001 0.000 0.216 297 D C 1.676 177.985 176.300 0.014 0.000 0.970 297 D CA 0.521 54.530 54.000 0.015 0.000 0.889 297 D CB 0.381 41.190 40.800 0.014 0.000 0.912 297 D HN 0.431 nan 8.370 nan 0.000 0.524 298 S N -0.417 115.291 115.700 0.014 0.000 2.607 298 S HA 0.015 4.486 4.470 0.001 0.000 0.224 298 S C 1.880 176.488 174.600 0.013 0.000 0.969 298 S CA 0.061 58.269 58.200 0.013 0.000 0.927 298 S CB -0.224 62.984 63.200 0.013 0.000 0.772 298 S HN 0.230 nan 8.310 nan 0.000 0.533 299 L N 0.587 121.818 121.223 0.015 0.000 2.418 299 L HA 0.254 4.594 4.340 0.001 0.000 0.218 299 L C 2.058 178.937 176.870 0.014 0.000 1.125 299 L CA 0.432 55.281 54.840 0.015 0.000 0.835 299 L CB -1.064 41.005 42.059 0.017 0.000 0.953 299 L HN 0.651 nan 8.230 nan 0.000 0.454 300 G N 1.701 110.510 108.800 0.014 0.000 2.565 300 G HA2 -0.431 3.530 3.960 0.001 0.000 0.295 300 G HA3 -0.431 3.530 3.960 0.001 0.000 0.295 300 G C 0.445 175.354 174.900 0.015 0.000 1.165 300 G CA 0.425 45.533 45.100 0.014 0.000 0.977 300 G HN 0.471 nan 8.290 nan 0.000 0.546 301 D N 2.109 122.518 120.400 0.015 0.000 2.339 301 D HA 0.159 4.800 4.640 0.001 0.000 0.217 301 D C 0.916 177.227 176.300 0.017 0.000 1.050 301 D CA 1.040 55.050 54.000 0.017 0.000 0.856 301 D CB -0.252 40.557 40.800 0.016 0.000 0.922 301 D HN 0.975 nan 8.370 nan 0.000 0.518 302 E N 0.508 120.718 120.200 0.017 0.000 2.277 302 E HA 0.392 4.742 4.350 0.001 0.000 0.274 302 E C -0.170 176.441 176.600 0.018 0.000 1.022 302 E CA -1.128 55.282 56.400 0.017 0.000 0.853 302 E CB 2.049 31.759 29.700 0.016 0.000 1.086 302 E HN -0.006 nan 8.360 nan 0.000 0.397 303 V N 0.334 120.259 119.914 0.018 0.000 2.815 303 V HA 0.663 4.784 4.120 0.001 0.000 0.314 303 V C -0.497 175.609 176.094 0.020 0.000 1.064 303 V CA -1.171 61.140 62.300 0.018 0.000 0.952 303 V CB 1.639 33.472 31.823 0.016 0.000 1.020 303 V HN 0.855 nan 8.190 nan 0.000 0.439 304 R N 2.183 122.697 120.500 0.023 0.000 2.451 304 R HA 0.750 5.091 4.340 0.001 0.000 0.307 304 R C -1.957 174.361 176.300 0.030 0.000 0.965 304 R CA -0.446 55.669 56.100 0.025 0.000 0.865 304 R CB 2.100 32.414 30.300 0.024 0.000 1.174 304 R HN 0.767 nan 8.270 nan 0.000 0.455 305 V N 3.657 123.590 119.914 0.033 0.000 2.435 305 V HA 0.444 4.565 4.120 0.001 0.000 0.290 305 V C -0.225 175.895 176.094 0.042 0.000 1.030 305 V CA -0.439 61.886 62.300 0.042 0.000 0.881 305 V CB 1.956 33.806 31.823 0.045 0.000 0.983 305 V HN 0.794 nan 8.190 nan 0.000 0.445 306 T N 4.173 118.754 114.554 0.045 0.000 2.824 306 T HA 0.624 4.975 4.350 0.001 0.000 0.282 306 T C -0.598 174.126 174.700 0.039 0.000 0.993 306 T CA -0.441 61.683 62.100 0.041 0.000 0.967 306 T CB 1.787 70.679 68.868 0.039 0.000 0.960 306 T HN 0.325 nan 8.240 nan 0.000 0.441 307 V N 4.718 124.653 119.914 0.035 0.000 2.487 307 V HA 0.484 4.605 4.120 0.001 0.000 0.298 307 V C -0.632 175.476 176.094 0.023 0.000 1.028 307 V CA -0.921 61.392 62.300 0.022 0.000 0.860 307 V CB 1.593 33.435 31.823 0.031 0.000 0.991 307 V HN 0.737 nan 8.190 nan 0.000 0.427 308 I N 4.293 124.866 120.570 0.005 0.000 2.339 308 I HA 0.678 4.849 4.170 0.001 0.000 0.290 308 I C 0.346 176.452 176.117 -0.018 0.000 0.994 308 I CA -0.443 60.864 61.300 0.012 0.000 1.191 308 I CB 1.394 39.400 38.000 0.010 0.000 1.343 308 I HN 0.667 nan 8.210 nan 0.000 0.458 309 A N 5.401 128.231 122.820 0.018 0.000 2.318 309 A HA 0.927 5.248 4.320 0.001 0.000 0.317 309 A C -0.234 177.280 177.584 -0.116 0.000 1.159 309 A CA -0.336 51.682 52.037 -0.032 0.000 0.799 309 A CB 1.349 20.406 19.000 0.095 0.000 1.194 309 A HN 0.874 nan 8.150 nan 0.000 0.479 310 A N 1.055 123.630 122.820 -0.408 0.000 2.524 310 A HA 0.893 5.214 4.320 0.001 0.000 0.286 310 A C 0.557 177.598 177.584 -0.905 0.000 1.203 310 A CA -0.252 51.437 52.037 -0.580 0.000 0.736 310 A CB 0.562 19.415 19.000 -0.246 0.000 1.322 310 A HN 2.711 nan 8.150 nan 0.000 0.424 311 G N -0.591 107.803 108.800 -0.677 0.000 2.422 311 G HA2 -0.078 3.882 3.960 0.001 0.000 0.290 311 G HA3 -0.078 3.882 3.960 0.001 0.000 0.290 311 G C -0.356 174.227 174.900 -0.528 0.000 1.059 311 G CA 0.420 45.252 45.100 -0.446 0.000 1.242 311 G HN 0.880 nan 8.290 nan 0.000 0.520 312 F N 0.000 119.912 119.950 -0.064 0.000 2.286 312 F HA 0.000 4.529 4.527 0.003 0.000 0.279 312 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 312 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 312 F HN 0.000 nan 8.300 nan 0.000 0.574