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 3i4j_1_A DATA FIRST_RESID 3 DATA SEQUENCE NVFYRSSKPY PVAVRGEGVF LYDDAGRRYL DGSSGALVAN IGHGRAEVGE DATA SEQUENCE RMAAQAARLP FVHGSQFSSD VLEEYAGRLA RFVGLPTFRF WAVSGGSEAT DATA SEQUENCE ESAVKLARQY HVERGEPGRF KVITRVPSXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXRPEAWPK LPKPDPARNG AEDAEGLRAL LEREGPETVA AFMAEPVVGA DATA SEQUENCE SDAALAPAPG YYERVRDICD EAGIIFIADE VMSGMGRCGS PLALSRWSGV DATA SEQUENCE TPDIAVLGKG LAAGYAPLAG LLAAPQVYET VMGGSGAFMH GFTYAGHPVS DATA SEQUENCE VAAGLSVLDI VEREDLTGAA KERGAQLLAG LQALQARFPQ MMQVRGTGLL DATA SEQUENCE LGVVLGXXXX XXXXXXXXIA SRIGAAALKR GLITYXXXXX XXXXXXDHLL DATA SEQUENCE LGPPLSITAA EVDGLLALLA GALEDVL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.443 175.510 -0.112 0.000 1.280 3 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 3 N CB 0.000 38.466 38.487 -0.034 0.000 1.341 4 V N 1.608 121.387 119.914 -0.224 0.000 2.530 4 V HA 0.256 4.375 4.120 -0.001 0.000 0.282 4 V C -0.032 175.777 176.094 -0.475 0.000 1.048 4 V CA -0.273 61.786 62.300 -0.401 0.000 0.997 4 V CB 0.648 32.067 31.823 -0.674 0.000 0.987 4 V HN 0.233 nan 8.190 nan 0.000 0.477 5 F N 6.175 125.890 119.950 -0.391 0.000 2.509 5 F HA 0.395 4.921 4.527 -0.002 0.000 0.350 5 F C 0.114 175.726 175.800 -0.314 0.000 1.220 5 F CA -0.577 57.267 58.000 -0.260 0.000 1.151 5 F CB -0.092 38.816 39.000 -0.153 0.000 1.379 5 F HN 0.445 nan 8.300 nan 0.000 0.610 6 Y N 4.217 124.553 120.300 0.059 0.000 2.426 6 Y HA 0.136 4.685 4.550 -0.001 0.000 0.344 6 Y C 1.635 177.556 175.900 0.035 0.000 1.256 6 Y CA -0.250 57.801 58.100 -0.082 0.000 1.451 6 Y CB 0.521 38.934 38.460 -0.079 0.000 1.342 6 Y HN 0.471 nan 8.280 nan 0.000 0.600 7 R N 0.358 120.843 120.500 -0.026 0.000 2.189 7 R HA 0.003 4.342 4.340 -0.001 0.000 0.218 7 R C 0.103 176.532 176.300 0.215 0.000 1.074 7 R CA 1.126 57.274 56.100 0.079 0.000 0.991 7 R CB -0.055 30.228 30.300 -0.030 0.000 0.883 7 R HN 0.724 nan 8.270 nan 0.000 0.457 8 S N -2.164 113.728 115.700 0.321 0.000 2.703 8 S HA 0.082 4.551 4.470 -0.001 0.000 0.273 8 S C 0.499 175.264 174.600 0.274 0.000 1.178 8 S CA -0.402 57.967 58.200 0.282 0.000 0.838 8 S CB 1.152 64.505 63.200 0.255 0.000 1.178 8 S HN 0.024 nan 8.310 nan 0.000 0.494 9 S N 0.077 115.857 115.700 0.133 0.000 2.522 9 S HA 0.087 4.556 4.470 -0.001 0.000 0.227 9 S C 0.742 175.335 174.600 -0.012 0.000 0.986 9 S CA 0.281 58.515 58.200 0.056 0.000 0.929 9 S CB -0.921 62.292 63.200 0.021 0.000 0.769 9 S HN 0.946 nan 8.310 nan 0.000 0.529 10 K N 2.331 122.702 120.400 -0.050 0.000 2.180 10 K HA 0.325 4.644 4.320 -0.001 0.000 0.251 10 K C -2.707 173.651 176.600 -0.404 0.000 1.014 10 K CA -1.641 54.514 56.287 -0.220 0.000 0.913 10 K CB -0.572 31.763 32.500 -0.275 0.000 1.008 10 K HN 0.015 nan 8.250 nan 0.000 0.490 11 P HA 0.001 nan 4.420 nan 0.000 0.276 11 P C -1.448 175.493 177.300 -0.599 0.000 1.230 11 P CA 0.054 62.926 63.100 -0.380 0.000 0.776 11 P CB 0.128 31.695 31.700 -0.222 0.000 0.888 12 Y N 2.394 122.568 120.300 -0.211 0.000 2.646 12 Y HA 0.309 4.858 4.550 -0.001 0.000 0.334 12 Y C -1.728 174.126 175.900 -0.077 0.000 1.004 12 Y CA -2.044 55.981 58.100 -0.125 0.000 1.301 12 Y CB 0.335 38.748 38.460 -0.079 0.000 1.093 12 Y HN 0.311 nan 8.280 nan 0.000 0.530 13 P HA -0.009 nan 4.420 nan 0.000 0.264 13 P C -0.567 176.778 177.300 0.075 0.000 1.179 13 P CA -0.068 63.060 63.100 0.046 0.000 0.763 13 P CB 0.761 32.484 31.700 0.040 0.000 0.806 14 V N 2.804 122.769 119.914 0.085 0.000 2.372 14 V HA 0.361 4.480 4.120 -0.001 0.000 0.261 14 V C 0.700 176.836 176.094 0.071 0.000 1.055 14 V CA -0.541 61.811 62.300 0.087 0.000 0.930 14 V CB 0.152 32.029 31.823 0.089 0.000 1.031 14 V HN 0.728 nan 8.190 nan 0.000 0.479 15 A N 4.637 127.484 122.820 0.044 0.000 2.388 15 A HA 0.560 4.880 4.320 -0.001 0.000 0.257 15 A C 0.858 178.473 177.584 0.051 0.000 1.095 15 A CA 0.290 52.350 52.037 0.038 0.000 0.791 15 A CB 1.027 20.014 19.000 -0.021 0.000 1.029 15 A HN 1.380 nan 8.150 nan 0.000 0.489 16 V N -0.519 119.442 119.914 0.079 0.000 3.480 16 V HA 0.472 4.592 4.120 -0.001 0.000 0.263 16 V C 0.443 176.580 176.094 0.071 0.000 1.442 16 V CA 0.543 62.882 62.300 0.066 0.000 1.053 16 V CB -0.610 31.252 31.823 0.064 0.000 0.846 16 V HN 0.857 nan 8.190 nan 0.000 0.440 17 R N -0.020 120.553 120.500 0.122 0.000 2.626 17 R HA 0.673 5.012 4.340 -0.001 0.000 0.274 17 R C -0.869 175.564 176.300 0.222 0.000 1.031 17 R CA 0.074 56.258 56.100 0.139 0.000 0.898 17 R CB 2.140 32.486 30.300 0.077 0.000 1.222 17 R HN 0.453 nan 8.270 nan 0.000 0.455 18 G N 1.954 110.852 108.800 0.163 0.000 2.666 18 G HA2 0.409 4.368 3.960 -0.001 0.000 0.303 18 G HA3 0.409 4.368 3.960 -0.001 0.000 0.303 18 G C -1.561 173.499 174.900 0.266 0.000 1.412 18 G CA -0.312 44.859 45.100 0.118 0.000 0.979 18 G HN 0.539 nan 8.290 nan 0.000 0.507 19 E N 2.250 122.673 120.200 0.370 0.000 2.302 19 E HA 0.506 4.856 4.350 -0.001 0.000 0.263 19 E C 0.832 177.655 176.600 0.372 0.000 0.897 19 E CA 0.213 56.827 56.400 0.356 0.000 0.809 19 E CB 1.059 30.964 29.700 0.342 0.000 1.270 19 E HN 1.253 nan 8.360 nan 0.000 0.410 20 G N 2.242 111.210 108.800 0.279 0.000 2.565 20 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.295 20 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.295 20 G C 0.801 175.793 174.900 0.152 0.000 1.165 20 G CA 0.479 45.694 45.100 0.191 0.000 0.977 20 G HN 1.152 nan 8.290 nan 0.000 0.546 21 V N -1.940 117.947 119.914 -0.044 0.000 3.596 21 V HA 0.701 4.820 4.120 -0.001 0.000 0.289 21 V C 0.508 176.368 176.094 -0.390 0.000 1.336 21 V CA 0.406 62.569 62.300 -0.229 0.000 1.137 21 V CB -0.670 30.895 31.823 -0.432 0.000 0.966 21 V HN 0.604 nan 8.190 nan 0.000 0.428 22 F N 0.530 120.550 119.950 0.116 0.000 2.492 22 F HA 0.802 5.328 4.527 -0.002 0.000 0.327 22 F C -0.116 175.582 175.800 -0.169 0.000 1.079 22 F CA -1.135 56.825 58.000 -0.067 0.000 0.967 22 F CB 1.865 40.779 39.000 -0.142 0.000 1.169 22 F HN -0.114 nan 8.300 nan 0.000 0.472 23 L N 2.609 123.765 121.223 -0.112 0.000 2.354 23 L HA 0.573 4.913 4.340 -0.001 0.000 0.269 23 L C -1.475 175.268 176.870 -0.212 0.000 1.005 23 L CA -0.986 53.775 54.840 -0.133 0.000 0.819 23 L CB 2.119 44.080 42.059 -0.164 0.000 1.311 23 L HN 0.536 nan 8.230 nan 0.000 0.423 24 Y N -0.234 120.156 120.300 0.151 0.000 2.406 24 Y HA 0.352 4.901 4.550 -0.001 0.000 0.340 24 Y C -0.356 175.630 175.900 0.144 0.000 0.975 24 Y CA -1.271 56.927 58.100 0.164 0.000 1.056 24 Y CB 1.763 40.271 38.460 0.079 0.000 1.210 24 Y HN 0.605 nan 8.280 nan 0.000 0.448 25 D N -0.646 119.949 120.400 0.325 0.000 2.437 25 D HA 0.115 4.754 4.640 -0.001 0.000 0.259 25 D C 0.455 176.848 176.300 0.156 0.000 1.118 25 D CA -0.712 53.419 54.000 0.217 0.000 1.017 25 D CB 0.718 41.663 40.800 0.243 0.000 1.120 25 D HN 0.576 nan 8.370 nan 0.000 0.541 26 D N -1.078 119.387 120.400 0.109 0.000 2.392 26 D HA -0.040 4.600 4.640 -0.001 0.000 0.228 26 D C 1.160 177.499 176.300 0.065 0.000 1.003 26 D CA 0.539 54.584 54.000 0.076 0.000 0.917 26 D CB -0.430 40.406 40.800 0.061 0.000 0.890 26 D HN 0.397 nan 8.370 nan 0.000 0.532 27 A N -0.661 122.205 122.820 0.076 0.000 2.348 27 A HA 0.605 4.924 4.320 -0.001 0.000 0.224 27 A C 1.923 179.535 177.584 0.045 0.000 1.227 27 A CA 0.428 52.497 52.037 0.053 0.000 0.885 27 A CB -0.097 18.934 19.000 0.051 0.000 0.933 27 A HN 0.479 nan 8.150 nan 0.000 0.506 28 G N -0.614 108.227 108.800 0.069 0.000 2.234 28 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.235 28 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.235 28 G C 0.474 175.417 174.900 0.072 0.000 0.997 28 G CA 0.062 45.201 45.100 0.065 0.000 0.623 28 G HN 0.517 nan 8.290 nan 0.000 0.514 29 R N 0.668 121.184 120.500 0.027 0.000 2.698 29 R HA 0.380 4.719 4.340 -0.001 0.000 0.266 29 R C 0.582 176.787 176.300 -0.158 0.000 1.026 29 R CA 0.176 56.197 56.100 -0.132 0.000 1.102 29 R CB 0.458 30.595 30.300 -0.273 0.000 0.978 29 R HN 0.419 nan 8.270 nan 0.000 0.436 30 R N 2.331 122.617 120.500 -0.357 0.000 2.637 30 R HA 0.337 4.676 4.340 -0.001 0.000 0.291 30 R C -1.437 174.575 176.300 -0.480 0.000 0.963 30 R CA -0.533 55.316 56.100 -0.418 0.000 0.901 30 R CB 1.070 31.156 30.300 -0.357 0.000 1.160 30 R HN 0.516 nan 8.270 nan 0.000 0.457 31 Y N 2.843 123.043 120.300 -0.166 0.000 2.477 31 Y HA 0.350 4.899 4.550 -0.001 0.000 0.347 31 Y C -0.469 175.477 175.900 0.078 0.000 0.981 31 Y CA -0.982 57.099 58.100 -0.032 0.000 1.033 31 Y CB 2.058 40.482 38.460 -0.060 0.000 1.245 31 Y HN 0.371 nan 8.280 nan 0.000 0.455 32 L N 3.276 124.643 121.223 0.240 0.000 2.265 32 L HA 0.331 4.670 4.340 -0.001 0.000 0.288 32 L C -0.235 176.637 176.870 0.003 0.000 1.058 32 L CA -0.424 54.449 54.840 0.054 0.000 0.809 32 L CB 0.524 42.619 42.059 0.060 0.000 1.179 32 L HN 0.668 nan 8.230 nan 0.000 0.429 33 D N 3.817 124.180 120.400 -0.061 0.000 2.545 33 D HA 0.091 4.731 4.640 -0.001 0.000 0.227 33 D C 1.204 177.498 176.300 -0.010 0.000 1.150 33 D CA 0.199 54.198 54.000 -0.002 0.000 1.046 33 D CB 1.071 41.923 40.800 0.086 0.000 1.098 33 D HN 0.741 nan 8.370 nan 0.000 0.502 34 G N 1.186 109.988 108.800 0.004 0.000 2.509 34 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.218 34 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.218 34 G C 1.083 176.005 174.900 0.036 0.000 1.124 34 G CA 0.738 45.845 45.100 0.012 0.000 0.776 34 G HN 0.463 nan 8.290 nan 0.000 0.547 35 S N -1.458 114.274 115.700 0.054 0.000 2.730 35 S HA 0.335 4.804 4.470 -0.001 0.000 0.244 35 S C 0.879 175.529 174.600 0.084 0.000 1.022 35 S CA 0.654 58.914 58.200 0.100 0.000 1.014 35 S CB 0.261 63.560 63.200 0.165 0.000 0.963 35 S HN 0.278 nan 8.310 nan 0.000 0.540 36 S N 1.225 116.955 115.700 0.049 0.000 3.549 36 S HA -0.067 4.402 4.470 -0.001 0.000 0.366 36 S C 1.443 176.068 174.600 0.042 0.000 1.012 36 S CA 1.027 59.249 58.200 0.037 0.000 1.141 36 S CB -1.970 61.234 63.200 0.007 0.000 0.910 36 S HN 1.939 nan 8.310 nan 0.000 0.471 37 G N 0.865 109.682 108.800 0.029 0.000 3.031 37 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.289 37 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.289 37 G C 0.203 175.048 174.900 -0.091 0.000 1.393 37 G CA 0.370 45.454 45.100 -0.026 0.000 1.010 37 G HN 2.007 nan 8.290 nan 0.000 0.579 38 A N -1.289 121.483 122.820 -0.080 0.000 3.113 38 A HA 0.721 5.040 4.320 -0.001 0.000 0.307 38 A C 0.700 178.393 177.584 0.182 0.000 1.025 38 A CA 0.578 52.538 52.037 -0.129 0.000 1.012 38 A CB 0.076 18.941 19.000 -0.225 0.000 1.085 38 A HN 1.910 nan 8.150 nan 0.000 0.519 39 L N -1.187 120.149 121.223 0.189 0.000 3.660 39 L HA -0.240 4.099 4.340 -0.001 0.000 0.440 39 L C 1.103 178.022 176.870 0.083 0.000 1.262 39 L CA 0.829 55.755 54.840 0.145 0.000 0.837 39 L CB -1.968 40.194 42.059 0.171 0.000 1.689 39 L HN 0.384 nan 8.230 nan 0.000 0.890 40 V N -1.667 118.273 119.914 0.043 0.000 2.854 40 V HA 0.256 4.375 4.120 -0.001 0.000 0.236 40 V C 1.711 177.792 176.094 -0.022 0.000 1.157 40 V CA 0.927 63.234 62.300 0.012 0.000 1.187 40 V CB 0.293 32.113 31.823 -0.006 0.000 0.949 40 V HN 0.540 nan 8.190 nan 0.000 0.488 41 A N 1.439 124.221 122.820 -0.064 0.000 3.046 41 A HA 0.097 4.416 4.320 -0.001 0.000 0.259 41 A C 1.140 178.648 177.584 -0.126 0.000 1.843 41 A CA 0.052 51.988 52.037 -0.168 0.000 1.451 41 A CB -1.063 17.705 19.000 -0.387 0.000 1.025 41 A HN 0.519 nan 8.150 nan 0.000 0.625 42 N N 0.807 119.480 118.700 -0.045 0.000 2.289 42 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 42 N C 1.270 176.764 175.510 -0.026 0.000 1.016 42 N CA 1.820 54.858 53.050 -0.021 0.000 0.872 42 N CB -0.271 38.220 38.487 0.007 0.000 0.973 42 N HN 0.880 nan 8.380 nan 0.000 0.433 43 I N -4.309 116.253 120.570 -0.014 0.000 3.927 43 I HA 0.449 4.618 4.170 -0.001 0.000 0.332 43 I C 0.571 176.681 176.117 -0.012 0.000 1.485 43 I CA -0.374 60.922 61.300 -0.007 0.000 1.131 43 I CB -0.069 37.931 38.000 -0.002 0.000 1.092 43 I HN -0.034 nan 8.210 nan 0.000 0.410 44 G N 1.512 110.255 108.800 -0.095 0.000 2.746 44 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.685 44 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.685 44 G C -0.975 173.838 174.900 -0.146 0.000 1.350 44 G CA -0.514 44.500 45.100 -0.143 0.000 0.837 44 G HN 0.669 nan 8.290 nan 0.000 0.564 45 H N -0.459 118.676 119.070 0.109 0.000 2.483 45 H HA 0.530 5.085 4.556 -0.002 0.000 0.338 45 H C 1.193 176.632 175.328 0.185 0.000 1.152 45 H CA 0.714 56.836 56.048 0.125 0.000 1.264 45 H CB 1.610 31.414 29.762 0.070 0.000 1.510 45 H HN 2.127 nan 8.280 nan 0.000 0.530 46 G N 1.722 110.733 108.800 0.351 0.000 2.182 46 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.248 46 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.248 46 G C -0.262 174.763 174.900 0.209 0.000 1.042 46 G CA -0.642 44.616 45.100 0.263 0.000 0.775 46 G HN 0.460 nan 8.290 nan 0.000 0.501 47 R N 0.075 120.717 120.500 0.236 0.000 2.351 47 R HA 0.488 4.827 4.340 -0.001 0.000 0.321 47 R C 1.553 177.826 176.300 -0.043 0.000 1.182 47 R CA 0.348 56.450 56.100 0.004 0.000 1.011 47 R CB 0.304 30.471 30.300 -0.222 0.000 1.048 47 R HN 0.524 nan 8.270 nan 0.000 0.490 48 A N 2.709 125.528 122.820 -0.001 0.000 2.070 48 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 48 A C 2.055 179.607 177.584 -0.053 0.000 1.159 48 A CA 1.347 53.381 52.037 -0.006 0.000 0.656 48 A CB -0.202 18.802 19.000 0.007 0.000 0.800 48 A HN 0.770 nan 8.150 nan 0.000 0.453 49 E N -0.074 120.073 120.200 -0.087 0.000 2.051 49 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 49 E C 1.804 178.314 176.600 -0.149 0.000 0.991 49 E CA 1.631 57.968 56.400 -0.105 0.000 0.799 49 E CB -0.124 29.509 29.700 -0.112 0.000 0.748 49 E HN 0.352 nan 8.360 nan 0.000 0.449 50 V N 0.635 120.397 119.914 -0.254 0.000 2.358 50 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 50 V C 2.420 178.412 176.094 -0.170 0.000 1.047 50 V CA 1.791 63.901 62.300 -0.317 0.000 1.035 50 V CB -0.966 30.413 31.823 -0.739 0.000 0.658 50 V HN 0.499 nan 8.190 nan 0.000 0.452 51 G N -0.281 108.458 108.800 -0.102 0.000 2.446 51 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 51 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 51 G C 1.484 176.370 174.900 -0.023 0.000 1.168 51 G CA 0.721 45.816 45.100 -0.008 0.000 0.771 51 G HN 0.465 nan 8.290 nan 0.000 0.551 52 E N 0.431 120.608 120.200 -0.039 0.000 2.110 52 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 52 E C 2.770 179.345 176.600 -0.043 0.000 0.988 52 E CA 0.429 56.809 56.400 -0.034 0.000 0.804 52 E CB -0.197 29.482 29.700 -0.035 0.000 0.745 52 E HN 0.259 nan 8.360 nan 0.000 0.458 53 R N -0.035 120.426 120.500 -0.064 0.000 2.092 53 R HA 0.048 4.387 4.340 -0.001 0.000 0.231 53 R C 2.374 178.636 176.300 -0.063 0.000 1.119 53 R CA 0.801 56.859 56.100 -0.070 0.000 0.970 53 R CB -0.447 29.794 30.300 -0.097 0.000 0.864 53 R HN 0.293 nan 8.270 nan 0.000 0.440 54 M N -0.135 119.432 119.600 -0.055 0.000 2.132 54 M HA -0.061 4.418 4.480 -0.001 0.000 0.263 54 M C 2.460 178.747 176.300 -0.021 0.000 1.065 54 M CA 1.733 57.011 55.300 -0.037 0.000 1.122 54 M CB -0.392 32.204 32.600 -0.006 0.000 1.365 54 M HN 0.114 nan 8.290 nan 0.000 0.411 55 A N 0.566 123.379 122.820 -0.013 0.000 1.902 55 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 55 A C 2.383 179.960 177.584 -0.011 0.000 1.181 55 A CA 1.917 53.952 52.037 -0.004 0.000 0.623 55 A CB -0.928 18.071 19.000 -0.002 0.000 0.818 55 A HN 0.491 nan 8.150 nan 0.000 0.443 56 A N -1.106 121.701 122.820 -0.021 0.000 1.933 56 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 56 A C 2.148 179.716 177.584 -0.027 0.000 1.175 56 A CA 2.119 54.142 52.037 -0.024 0.000 0.628 56 A CB -0.447 18.535 19.000 -0.030 0.000 0.814 56 A HN 0.530 nan 8.150 nan 0.000 0.444 57 Q N -0.300 119.478 119.800 -0.037 0.000 2.123 57 Q HA 0.079 4.418 4.340 -0.001 0.000 0.199 57 Q C 2.054 178.037 176.000 -0.028 0.000 0.966 57 Q CA 1.866 57.642 55.803 -0.046 0.000 0.845 57 Q CB -0.602 28.090 28.738 -0.077 0.000 0.907 57 Q HN 0.538 nan 8.270 nan 0.000 0.439 58 A N 0.169 122.982 122.820 -0.011 0.000 1.933 58 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 58 A C 2.208 179.803 177.584 0.019 0.000 1.175 58 A CA 1.825 53.874 52.037 0.020 0.000 0.628 58 A CB -0.998 18.022 19.000 0.033 0.000 0.814 58 A HN 0.478 nan 8.150 nan 0.000 0.444 59 A N -1.131 121.693 122.820 0.006 0.000 2.067 59 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 59 A C 2.188 179.771 177.584 -0.001 0.000 1.156 59 A CA 1.354 53.394 52.037 0.005 0.000 0.683 59 A CB -0.307 18.693 19.000 0.000 0.000 0.808 59 A HN 0.541 nan 8.150 nan 0.000 0.455 60 R N -1.861 118.633 120.500 -0.009 0.000 2.087 60 R HA 0.317 4.656 4.340 -0.001 0.000 0.213 60 R C -0.560 175.728 176.300 -0.020 0.000 1.137 60 R CA 0.883 56.973 56.100 -0.017 0.000 1.022 60 R CB 0.126 30.412 30.300 -0.025 0.000 0.920 60 R HN 0.388 nan 8.270 nan 0.000 0.451 61 L N 1.497 122.708 121.223 -0.019 0.000 2.673 61 L HA 0.328 4.667 4.340 -0.001 0.000 0.255 61 L C -2.428 174.440 176.870 -0.002 0.000 1.015 61 L CA -1.091 53.737 54.840 -0.021 0.000 0.930 61 L CB 2.238 44.265 42.059 -0.054 0.000 1.185 61 L HN -0.048 nan 8.230 nan 0.000 0.457 62 P HA 0.003 nan 4.420 nan 0.000 0.221 62 P C -0.016 177.440 177.300 0.259 0.000 1.155 62 P CA 0.856 64.030 63.100 0.123 0.000 0.812 62 P CB 0.443 32.248 31.700 0.174 0.000 0.801 63 F N 0.880 120.879 119.950 0.082 0.000 2.596 63 F HA 0.467 4.993 4.527 -0.001 0.000 0.311 63 F C -1.499 174.341 175.800 0.067 0.000 1.116 63 F CA -0.996 57.079 58.000 0.124 0.000 0.957 63 F CB 2.005 41.088 39.000 0.139 0.000 1.250 63 F HN -0.231 nan 8.300 nan 0.000 0.444 64 V N 2.192 121.583 119.914 -0.872 0.000 3.012 64 V HA 0.511 4.630 4.120 -0.001 0.000 0.307 64 V C -1.616 173.964 176.094 -0.857 0.000 1.166 64 V CA -0.657 61.326 62.300 -0.527 0.000 0.974 64 V CB 1.632 33.366 31.823 -0.149 0.000 1.040 64 V HN 0.970 nan 8.190 nan 0.000 0.428 65 H N 2.366 121.191 119.070 -0.407 0.000 2.527 65 H HA 0.437 4.993 4.556 -0.001 0.000 0.321 65 H C 1.258 176.535 175.328 -0.085 0.000 1.087 65 H CA 0.488 56.394 56.048 -0.237 0.000 1.337 65 H CB 2.002 31.782 29.762 0.030 0.000 1.440 65 H HN 1.068 nan 8.280 nan 0.000 0.490 66 G N 2.612 111.216 108.800 -0.328 0.000 2.501 66 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 66 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 66 G C 1.470 176.433 174.900 0.106 0.000 1.114 66 G CA 0.960 46.000 45.100 -0.100 0.000 0.757 66 G HN 0.626 nan 8.290 nan 0.000 0.559 67 S N -0.944 114.963 115.700 0.344 0.000 2.527 67 S HA 0.071 4.540 4.470 -0.001 0.000 0.222 67 S C 1.920 176.577 174.600 0.095 0.000 0.985 67 S CA 0.947 59.311 58.200 0.273 0.000 0.921 67 S CB 0.077 63.464 63.200 0.312 0.000 0.772 67 S HN 0.571 nan 8.310 nan 0.000 0.529 68 Q N -0.945 118.886 119.800 0.052 0.000 2.511 68 Q HA 0.440 4.779 4.340 -0.001 0.000 0.236 68 Q C -0.756 174.922 176.000 -0.537 0.000 0.893 68 Q CA 0.310 55.961 55.803 -0.254 0.000 0.947 68 Q CB 0.638 29.255 28.738 -0.201 0.000 1.110 68 Q HN 0.538 nan 8.270 nan 0.000 0.591 69 F N -0.730 119.240 119.950 0.034 0.000 2.631 69 F HA 0.440 4.966 4.527 -0.001 0.000 0.308 69 F C -0.082 175.710 175.800 -0.014 0.000 1.097 69 F CA -0.982 57.023 58.000 0.008 0.000 0.952 69 F CB 2.036 41.028 39.000 -0.012 0.000 1.307 69 F HN -0.213 nan 8.300 nan 0.000 0.450 70 S N 0.317 116.154 115.700 0.227 0.000 2.745 70 S HA 0.881 5.351 4.470 -0.001 0.000 0.292 70 S C -0.639 174.017 174.600 0.093 0.000 1.127 70 S CA -0.076 58.194 58.200 0.118 0.000 1.007 70 S CB 1.187 64.451 63.200 0.108 0.000 1.165 70 S HN 0.823 nan 8.310 nan 0.000 0.544 71 S N -0.105 115.623 115.700 0.047 0.000 2.588 71 S HA 0.387 4.856 4.470 -0.001 0.000 0.275 71 S C 0.072 174.684 174.600 0.021 0.000 1.130 71 S CA -0.334 57.871 58.200 0.009 0.000 0.855 71 S CB 1.356 64.538 63.200 -0.030 0.000 1.116 71 S HN 0.758 nan 8.310 nan 0.000 0.472 72 D N 1.467 121.870 120.400 0.005 0.000 2.144 72 D HA -0.162 4.477 4.640 -0.001 0.000 0.200 72 D C 2.044 178.356 176.300 0.020 0.000 0.978 72 D CA 1.716 55.724 54.000 0.014 0.000 0.833 72 D CB -1.132 39.669 40.800 0.002 0.000 0.961 72 D HN 0.616 nan 8.370 nan 0.000 0.470 73 V N -1.140 118.777 119.914 0.006 0.000 2.515 73 V HA -0.122 3.997 4.120 -0.001 0.000 0.250 73 V C 2.462 178.595 176.094 0.066 0.000 1.058 73 V CA 1.203 63.510 62.300 0.012 0.000 1.064 73 V CB -1.004 30.799 31.823 -0.034 0.000 0.675 73 V HN 0.175 nan 8.190 nan 0.000 0.461 74 L N 0.681 121.949 121.223 0.074 0.000 2.072 74 L HA 0.026 4.365 4.340 -0.001 0.000 0.205 74 L C 2.606 179.573 176.870 0.161 0.000 1.079 74 L CA 1.870 56.803 54.840 0.154 0.000 0.752 74 L CB -0.932 41.196 42.059 0.116 0.000 0.906 74 L HN 0.285 nan 8.230 nan 0.000 0.436 75 E N -0.037 120.223 120.200 0.100 0.000 2.077 75 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 75 E C 1.999 178.639 176.600 0.067 0.000 0.989 75 E CA 1.545 57.993 56.400 0.079 0.000 0.800 75 E CB -0.154 29.580 29.700 0.057 0.000 0.746 75 E HN 0.715 nan 8.360 nan 0.000 0.452 76 E N -0.047 120.195 120.200 0.069 0.000 2.028 76 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 76 E C 2.147 178.790 176.600 0.072 0.000 0.988 76 E CA 0.793 57.227 56.400 0.056 0.000 0.799 76 E CB -0.263 29.467 29.700 0.049 0.000 0.755 76 E HN 0.185 nan 8.360 nan 0.000 0.447 77 Y N 0.996 121.274 120.300 -0.035 0.000 2.165 77 Y HA -0.211 4.338 4.550 -0.002 0.000 0.286 77 Y C 2.066 177.890 175.900 -0.127 0.000 1.155 77 Y CA 1.652 59.704 58.100 -0.081 0.000 1.164 77 Y CB -0.794 37.624 38.460 -0.071 0.000 0.978 77 Y HN 0.172 nan 8.280 nan 0.000 0.513 78 A N 0.044 122.794 122.820 -0.116 0.000 1.892 78 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 78 A C 2.544 180.000 177.584 -0.214 0.000 1.188 78 A CA 2.080 54.005 52.037 -0.188 0.000 0.631 78 A CB -1.702 17.361 19.000 0.106 0.000 0.822 78 A HN 0.592 nan 8.150 nan 0.000 0.447 79 G N -1.097 107.638 108.800 -0.109 0.000 2.402 79 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 79 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 79 G C 1.711 176.540 174.900 -0.118 0.000 1.162 79 G CA 0.682 45.732 45.100 -0.083 0.000 0.777 79 G HN 0.392 nan 8.290 nan 0.000 0.539 80 R N -0.271 120.146 120.500 -0.138 0.000 2.073 80 R HA -0.006 4.333 4.340 -0.001 0.000 0.234 80 R C 2.495 178.690 176.300 -0.174 0.000 1.134 80 R CA 0.963 56.991 56.100 -0.119 0.000 0.952 80 R CB -1.097 29.157 30.300 -0.077 0.000 0.850 80 R HN 0.429 nan 8.270 nan 0.000 0.433 81 L N 0.829 121.805 121.223 -0.411 0.000 2.017 81 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 81 L C 2.290 179.020 176.870 -0.234 0.000 1.073 81 L CA 2.073 56.648 54.840 -0.441 0.000 0.745 81 L CB -0.858 40.591 42.059 -1.015 0.000 0.894 81 L HN 0.149 nan 8.230 nan 0.000 0.432 82 A N -0.280 122.390 122.820 -0.249 0.000 1.892 82 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 82 A C 2.438 179.949 177.584 -0.121 0.000 1.188 82 A CA 2.120 54.066 52.037 -0.151 0.000 0.631 82 A CB -0.618 18.333 19.000 -0.080 0.000 0.822 82 A HN 0.529 nan 8.150 nan 0.000 0.447 83 R N -2.110 118.341 120.500 -0.081 0.000 2.073 83 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 83 R C 2.066 178.342 176.300 -0.041 0.000 1.134 83 R CA 1.540 57.608 56.100 -0.052 0.000 0.952 83 R CB -0.573 29.713 30.300 -0.023 0.000 0.850 83 R HN 0.602 nan 8.270 nan 0.000 0.433 84 F N 1.808 121.678 119.950 -0.134 0.000 2.126 84 F HA -0.197 4.329 4.527 -0.002 0.000 0.299 84 F C 1.974 177.703 175.800 -0.119 0.000 1.096 84 F CA 1.593 59.523 58.000 -0.116 0.000 1.255 84 F CB -0.286 38.643 39.000 -0.119 0.000 0.997 84 F HN -0.147 nan 8.300 nan 0.000 0.479 85 V N -1.145 118.574 119.914 -0.325 0.000 3.510 85 V HA 0.360 4.479 4.120 -0.001 0.000 0.270 85 V C 1.542 177.421 176.094 -0.358 0.000 1.201 85 V CA 0.731 62.778 62.300 -0.421 0.000 1.166 85 V CB -0.878 30.806 31.823 -0.230 0.000 0.825 85 V HN 0.813 nan 8.190 nan 0.000 0.484 86 G N 0.838 109.458 108.800 -0.300 0.000 2.136 86 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.242 86 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.242 86 G C 0.003 174.733 174.900 -0.283 0.000 0.989 86 G CA 0.332 45.283 45.100 -0.248 0.000 0.682 86 G HN 0.661 nan 8.290 nan 0.000 0.522 87 L N 0.576 121.592 121.223 -0.344 0.000 2.839 87 L HA 0.261 4.600 4.340 -0.001 0.000 0.259 87 L C -0.637 176.104 176.870 -0.215 0.000 1.369 87 L CA -1.368 53.146 54.840 -0.543 0.000 0.845 87 L CB 1.001 42.427 42.059 -1.055 0.000 1.181 87 L HN -0.024 nan 8.230 nan 0.000 0.529 88 P HA -0.223 nan 4.420 nan 0.000 0.217 88 P C 1.233 178.570 177.300 0.061 0.000 1.148 88 P CA 1.750 64.841 63.100 -0.016 0.000 0.834 88 P CB 0.047 31.736 31.700 -0.018 0.000 0.783 89 T N -5.975 108.676 114.554 0.162 0.000 3.086 89 T HA 0.139 4.488 4.350 -0.001 0.000 0.250 89 T C 0.568 175.398 174.700 0.217 0.000 1.074 89 T CA -0.478 61.720 62.100 0.163 0.000 0.988 89 T CB -0.626 68.323 68.868 0.135 0.000 0.988 89 T HN -0.254 nan 8.240 nan 0.000 0.530 90 F N 2.678 122.601 119.950 -0.045 0.000 2.490 90 F HA 0.474 5.000 4.527 -0.001 0.000 0.336 90 F C 1.214 176.976 175.800 -0.063 0.000 1.178 90 F CA -1.266 56.705 58.000 -0.048 0.000 1.301 90 F CB 0.491 39.468 39.000 -0.038 0.000 1.175 90 F HN -0.142 nan 8.300 nan 0.000 0.593 91 R N 2.044 122.562 120.500 0.029 0.000 2.265 91 R HA 0.231 4.570 4.340 -0.001 0.000 0.319 91 R C -1.102 175.265 176.300 0.112 0.000 1.006 91 R CA -0.676 55.373 56.100 -0.085 0.000 0.880 91 R CB 0.958 30.975 30.300 -0.472 0.000 1.077 91 R HN 0.433 nan 8.270 nan 0.000 0.454 92 F N 4.062 124.003 119.950 -0.014 0.000 2.411 92 F HA 0.218 4.744 4.527 -0.001 0.000 0.355 92 F C -0.429 175.472 175.800 0.169 0.000 1.117 92 F CA -1.239 56.798 58.000 0.061 0.000 1.139 92 F CB 0.683 39.679 39.000 -0.005 0.000 1.120 92 F HN 0.485 nan 8.300 nan 0.000 0.493 93 W N 8.834 129.800 121.300 -0.555 0.000 2.296 93 W HA 0.682 5.341 4.660 -0.001 0.000 0.316 93 W C -1.425 174.607 176.519 -0.812 0.000 1.022 93 W CA -1.043 56.024 57.345 -0.464 0.000 1.324 93 W CB 1.284 30.669 29.460 -0.126 0.000 1.227 93 W HN 0.777 nan 8.180 nan 0.000 0.409 94 A N 5.858 127.945 122.820 -1.222 0.000 2.328 94 A HA 0.626 4.945 4.320 -0.001 0.000 0.284 94 A C -0.454 176.665 177.584 -0.775 0.000 1.160 94 A CA -0.259 51.207 52.037 -0.952 0.000 0.818 94 A CB 0.970 19.663 19.000 -0.513 0.000 1.087 94 A HN 0.840 nan 8.150 nan 0.000 0.504 95 V N -0.488 119.130 119.914 -0.492 0.000 3.084 95 V HA 0.704 4.823 4.120 -0.001 0.000 0.311 95 V C 0.459 176.418 176.094 -0.225 0.000 1.311 95 V CA 0.007 62.028 62.300 -0.464 0.000 1.062 95 V CB 1.274 32.722 31.823 -0.625 0.000 1.113 95 V HN 0.667 nan 8.190 nan 0.000 0.468 96 S N -0.277 115.303 115.700 -0.200 0.000 2.524 96 S HA 0.637 5.106 4.470 -0.001 0.000 0.215 96 S C 0.479 175.038 174.600 -0.068 0.000 0.986 96 S CA 0.486 58.636 58.200 -0.083 0.000 0.911 96 S CB 0.410 63.585 63.200 -0.043 0.000 0.805 96 S HN 1.515 nan 8.310 nan 0.000 0.501 97 G N -0.458 108.287 108.800 -0.092 0.000 2.692 97 G HA2 0.511 4.470 3.960 -0.001 0.000 0.291 97 G HA3 0.511 4.470 3.960 -0.001 0.000 0.291 97 G C 0.604 175.482 174.900 -0.036 0.000 1.423 97 G CA -0.116 44.956 45.100 -0.048 0.000 0.843 97 G HN 0.048 nan 8.290 nan 0.000 0.486 98 G N 0.278 109.077 108.800 -0.002 0.000 2.440 98 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.218 98 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.218 98 G C 1.896 176.809 174.900 0.021 0.000 1.154 98 G CA 1.959 47.070 45.100 0.018 0.000 0.767 98 G HN 0.672 nan 8.290 nan 0.000 0.552 99 S N 0.419 116.130 115.700 0.020 0.000 2.382 99 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 99 S C 2.154 176.786 174.600 0.053 0.000 1.027 99 S CA 1.309 59.532 58.200 0.039 0.000 0.991 99 S CB -0.175 63.049 63.200 0.039 0.000 0.823 99 S HN 0.597 nan 8.310 nan 0.000 0.469 100 E N 1.155 121.352 120.200 -0.005 0.000 2.150 100 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 100 E C 2.319 178.890 176.600 -0.049 0.000 0.985 100 E CA 0.901 57.246 56.400 -0.092 0.000 0.814 100 E CB -0.196 29.218 29.700 -0.475 0.000 0.752 100 E HN 0.514 nan 8.360 nan 0.000 0.466 101 A N 0.887 123.696 122.820 -0.017 0.000 1.898 101 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 101 A C 2.369 180.029 177.584 0.126 0.000 1.181 101 A CA 1.640 53.720 52.037 0.072 0.000 0.620 101 A CB -0.723 18.314 19.000 0.061 0.000 0.819 101 A HN 0.137 nan 8.150 nan 0.000 0.442 102 T N -0.459 114.156 114.554 0.101 0.000 2.777 102 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 102 T C 1.872 176.667 174.700 0.158 0.000 1.040 102 T CA 1.469 63.638 62.100 0.114 0.000 1.141 102 T CB -0.216 68.706 68.868 0.091 0.000 0.868 102 T HN 0.715 nan 8.240 nan 0.000 0.444 103 E N 0.873 121.177 120.200 0.173 0.000 2.085 103 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 103 E C 2.237 178.982 176.600 0.241 0.000 0.994 103 E CA 1.357 57.886 56.400 0.214 0.000 0.801 103 E CB -0.105 29.741 29.700 0.244 0.000 0.743 103 E HN 0.337 nan 8.360 nan 0.000 0.453 104 S N 0.355 116.225 115.700 0.283 0.000 2.382 104 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 104 S C 1.995 176.759 174.600 0.274 0.000 1.027 104 S CA 0.939 59.337 58.200 0.329 0.000 0.991 104 S CB -0.218 63.271 63.200 0.481 0.000 0.823 104 S HN 0.500 nan 8.310 nan 0.000 0.469 105 A N 1.060 123.998 122.820 0.197 0.000 1.902 105 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 105 A C 2.330 179.983 177.584 0.115 0.000 1.181 105 A CA 1.480 53.590 52.037 0.121 0.000 0.623 105 A CB -0.858 18.197 19.000 0.091 0.000 0.818 105 A HN 0.346 nan 8.150 nan 0.000 0.443 106 V N 0.193 120.200 119.914 0.154 0.000 2.358 106 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 106 V C 2.427 178.609 176.094 0.146 0.000 1.047 106 V CA 2.267 64.658 62.300 0.152 0.000 1.035 106 V CB -0.639 31.332 31.823 0.245 0.000 0.658 106 V HN 0.532 nan 8.190 nan 0.000 0.452 107 K N -0.378 120.127 120.400 0.175 0.000 2.097 107 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 107 K C 2.094 178.827 176.600 0.222 0.000 1.049 107 K CA 1.292 57.678 56.287 0.165 0.000 0.933 107 K CB -0.340 32.220 32.500 0.100 0.000 0.717 107 K HN 0.278 nan 8.250 nan 0.000 0.442 108 L N 1.140 122.521 121.223 0.263 0.000 2.056 108 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 108 L C 2.197 179.075 176.870 0.014 0.000 1.078 108 L CA 1.708 56.615 54.840 0.112 0.000 0.749 108 L CB -0.683 41.277 42.059 -0.165 0.000 0.901 108 L HN 0.094 nan 8.230 nan 0.000 0.433 109 A N -0.445 122.381 122.820 0.010 0.000 1.902 109 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 109 A C 2.450 180.056 177.584 0.036 0.000 1.181 109 A CA 1.812 53.831 52.037 -0.029 0.000 0.623 109 A CB -0.514 18.487 19.000 0.002 0.000 0.818 109 A HN 0.499 nan 8.150 nan 0.000 0.443 110 R N -1.121 119.439 120.500 0.100 0.000 2.073 110 R HA -0.107 4.232 4.340 -0.001 0.000 0.229 110 R C 2.527 178.904 176.300 0.128 0.000 1.120 110 R CA 1.446 57.636 56.100 0.150 0.000 0.967 110 R CB -0.277 30.104 30.300 0.135 0.000 0.862 110 R HN 0.739 nan 8.270 nan 0.000 0.436 111 Q N -0.236 119.625 119.800 0.102 0.000 2.170 111 Q HA -0.221 4.118 4.340 -0.001 0.000 0.203 111 Q C 1.733 177.750 176.000 0.029 0.000 0.976 111 Q CA 1.397 57.245 55.803 0.075 0.000 0.858 111 Q CB -0.080 28.721 28.738 0.106 0.000 0.907 111 Q HN 0.363 nan 8.270 nan 0.000 0.433 112 Y N 0.389 120.599 120.300 -0.150 0.000 2.114 112 Y HA -0.316 4.233 4.550 -0.001 0.000 0.282 112 Y C 1.636 177.405 175.900 -0.219 0.000 1.165 112 Y CA 2.551 60.501 58.100 -0.249 0.000 1.148 112 Y CB -0.373 37.847 38.460 -0.401 0.000 0.972 112 Y HN 0.318 nan 8.280 nan 0.000 0.504 113 H N -1.897 117.189 119.070 0.027 0.000 2.428 113 H HA -0.076 4.479 4.556 -0.001 0.000 0.296 113 H C 2.262 177.543 175.328 -0.078 0.000 1.062 113 H CA 1.190 57.201 56.048 -0.061 0.000 1.350 113 H CB -0.067 29.730 29.762 0.058 0.000 1.403 113 H HN 0.232 nan 8.280 nan 0.000 0.533 114 V N 1.056 121.007 119.914 0.061 0.000 2.358 114 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 114 V C 2.044 178.117 176.094 -0.035 0.000 1.047 114 V CA 1.616 63.931 62.300 0.025 0.000 1.035 114 V CB -0.201 31.642 31.823 0.032 0.000 0.658 114 V HN 0.473 nan 8.190 nan 0.000 0.452 115 E N 0.451 120.598 120.200 -0.087 0.000 2.204 115 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 115 E C 2.124 178.635 176.600 -0.148 0.000 0.990 115 E CA 0.850 57.177 56.400 -0.121 0.000 0.821 115 E CB -0.223 29.380 29.700 -0.162 0.000 0.750 115 E HN 0.586 nan 8.360 nan 0.000 0.477 116 R N -0.261 120.124 120.500 -0.192 0.000 2.334 116 R HA 0.143 4.482 4.340 -0.001 0.000 0.220 116 R C 0.914 177.165 176.300 -0.081 0.000 0.917 116 R CA 0.482 56.479 56.100 -0.171 0.000 1.073 116 R CB 0.304 30.451 30.300 -0.255 0.000 1.056 116 R HN 0.152 nan 8.270 nan 0.000 0.506 117 G N 1.790 110.558 108.800 -0.053 0.000 2.176 117 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.252 117 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.252 117 G C -0.145 174.750 174.900 -0.008 0.000 1.024 117 G CA -0.001 45.083 45.100 -0.027 0.000 0.755 117 G HN 0.466 nan 8.290 nan 0.000 0.507 118 E N -0.044 120.163 120.200 0.011 0.000 3.786 118 E HA 0.172 4.521 4.350 -0.001 0.000 0.215 118 E C -1.567 175.066 176.600 0.055 0.000 1.188 118 E CA -1.453 54.960 56.400 0.022 0.000 1.248 118 E CB 1.318 31.023 29.700 0.008 0.000 1.260 118 E HN 0.303 nan 8.360 nan 0.000 0.426 119 P HA -0.123 nan 4.420 nan 0.000 0.228 119 P C 1.266 178.628 177.300 0.103 0.000 1.151 119 P CA 0.736 63.879 63.100 0.072 0.000 0.770 119 P CB 0.309 32.032 31.700 0.038 0.000 0.786 120 G N 0.332 109.184 108.800 0.088 0.000 2.484 120 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.218 120 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.218 120 G C 1.068 176.090 174.900 0.203 0.000 1.130 120 G CA -0.166 45.022 45.100 0.146 0.000 0.784 120 G HN 0.272 nan 8.290 nan 0.000 0.543 121 R N 0.630 121.164 120.500 0.057 0.000 2.441 121 R HA 0.267 4.606 4.340 -0.001 0.000 0.300 121 R C 0.311 176.648 176.300 0.061 0.000 1.284 121 R CA -0.250 55.798 56.100 -0.086 0.000 1.069 121 R CB -0.155 29.904 30.300 -0.402 0.000 1.087 121 R HN 0.546 nan 8.270 nan 0.000 0.519 122 F N -0.779 119.139 119.950 -0.054 0.000 2.789 122 F HA 0.360 4.886 4.527 -0.001 0.000 0.320 122 F C -0.011 175.703 175.800 -0.143 0.000 1.079 122 F CA -0.818 57.150 58.000 -0.054 0.000 1.205 122 F CB 0.288 39.265 39.000 -0.038 0.000 1.046 122 F HN -0.128 nan 8.300 nan 0.000 0.586 123 K N 2.215 122.037 120.400 -0.962 0.000 2.350 123 K HA 0.449 4.768 4.320 -0.001 0.000 0.279 123 K C -0.791 175.511 176.600 -0.497 0.000 1.027 123 K CA -0.405 55.416 56.287 -0.778 0.000 0.969 123 K CB 2.119 34.175 32.500 -0.741 0.000 0.954 123 K HN 0.001 nan 8.250 nan 0.000 0.474 124 V N 5.458 124.986 119.914 -0.643 0.000 2.350 124 V HA 0.256 4.375 4.120 -0.001 0.000 0.285 124 V C -0.038 175.900 176.094 -0.260 0.000 1.014 124 V CA -0.733 61.269 62.300 -0.497 0.000 0.831 124 V CB 0.854 32.175 31.823 -0.837 0.000 1.000 124 V HN 0.623 nan 8.190 nan 0.000 0.433 125 I N 5.441 125.998 120.570 -0.022 0.000 2.441 125 I HA 0.400 4.569 4.170 -0.001 0.000 0.287 125 I C 0.861 177.121 176.117 0.238 0.000 1.049 125 I CA 0.384 61.778 61.300 0.157 0.000 1.381 125 I CB 1.382 39.539 38.000 0.262 0.000 1.409 125 I HN 0.745 nan 8.210 nan 0.000 0.523 126 T N 3.586 118.291 114.554 0.250 0.000 2.858 126 T HA 0.587 4.936 4.350 -0.001 0.000 0.285 126 T C -0.474 174.371 174.700 0.243 0.000 1.052 126 T CA -1.065 61.149 62.100 0.190 0.000 1.009 126 T CB 2.117 71.118 68.868 0.222 0.000 1.241 126 T HN 0.574 nan 8.240 nan 0.000 0.542 127 R N 0.569 121.180 120.500 0.185 0.000 2.534 127 R HA 0.619 4.958 4.340 -0.001 0.000 0.301 127 R C -0.995 175.378 176.300 0.122 0.000 0.961 127 R CA -0.736 55.485 56.100 0.201 0.000 0.871 127 R CB 1.709 32.168 30.300 0.266 0.000 1.170 127 R HN 0.618 nan 8.270 nan 0.000 0.446 128 V N 6.088 126.065 119.914 0.105 0.000 2.673 128 V HA 0.091 4.210 4.120 -0.001 0.000 0.303 128 V C -1.485 174.636 176.094 0.045 0.000 1.046 128 V CA -0.556 61.783 62.300 0.066 0.000 1.126 128 V CB 1.175 33.032 31.823 0.058 0.000 0.934 128 V HN 0.829 nan 8.190 nan 0.000 0.487 129 P HA 0.187 nan 4.420 nan 0.000 0.278 129 P C 0.316 177.615 177.300 -0.002 0.000 1.502 129 P CA -0.196 62.906 63.100 0.003 0.000 1.114 129 P CB 0.605 32.288 31.700 -0.028 0.000 1.541 157 P HA -0.219 nan 4.420 nan 0.000 0.216 157 P C 0.306 177.759 177.300 0.255 0.000 1.154 157 P CA 1.650 64.880 63.100 0.217 0.000 0.865 157 P CB 0.206 31.984 31.700 0.130 0.000 0.789 158 E N -0.375 119.955 120.200 0.217 0.000 2.265 158 E HA -0.092 4.257 4.350 -0.001 0.000 0.196 158 E C 1.898 178.617 176.600 0.199 0.000 0.996 158 E CA 1.229 57.744 56.400 0.191 0.000 0.832 158 E CB -0.872 28.941 29.700 0.189 0.000 0.756 158 E HN 0.232 nan 8.360 nan 0.000 0.491 159 A N -0.218 122.783 122.820 0.302 0.000 2.238 159 A HA 0.016 4.335 4.320 -0.001 0.000 0.208 159 A C -0.087 177.313 177.584 -0.308 0.000 1.177 159 A CA 0.116 52.233 52.037 0.134 0.000 0.804 159 A CB -0.226 18.985 19.000 0.352 0.000 0.823 159 A HN 0.297 nan 8.150 nan 0.000 0.482 160 W N 0.140 121.482 121.300 0.070 0.000 2.104 160 W HA 0.406 5.065 4.660 -0.001 0.000 0.291 160 W C -2.882 173.664 176.519 0.044 0.000 0.936 160 W CA -2.577 54.800 57.345 0.053 0.000 1.856 160 W CB 0.088 29.586 29.460 0.063 0.000 2.036 160 W HN 0.020 nan 8.180 nan 0.000 0.393 161 P HA 0.037 nan 4.420 nan 0.000 0.269 161 P C -0.039 177.344 177.300 0.140 0.000 1.209 161 P CA 0.214 63.370 63.100 0.094 0.000 0.776 161 P CB 0.828 32.538 31.700 0.016 0.000 0.876 162 K N 2.277 122.749 120.400 0.120 0.000 2.323 162 K HA 0.415 4.735 4.320 -0.001 0.000 0.259 162 K C -0.656 176.010 176.600 0.109 0.000 0.947 162 K CA -0.934 55.432 56.287 0.133 0.000 0.819 162 K CB 1.807 34.376 32.500 0.115 0.000 1.109 162 K HN 0.317 nan 8.250 nan 0.000 0.429 163 L N 4.315 125.625 121.223 0.145 0.000 2.334 163 L HA 0.413 4.752 4.340 -0.001 0.000 0.277 163 L C -2.458 174.478 176.870 0.110 0.000 1.075 163 L CA -1.589 53.319 54.840 0.113 0.000 0.804 163 L CB 0.811 42.964 42.059 0.157 0.000 1.174 163 L HN 0.360 nan 8.230 nan 0.000 0.438 164 P HA 0.065 nan 4.420 nan 0.000 0.268 164 P C -1.404 175.948 177.300 0.087 0.000 1.208 164 P CA -0.275 62.867 63.100 0.069 0.000 0.777 164 P CB 0.227 31.956 31.700 0.048 0.000 0.875 165 K N 2.973 123.414 120.400 0.069 0.000 2.380 165 K HA 0.223 4.542 4.320 -0.001 0.000 0.267 165 K C -2.382 174.249 176.600 0.051 0.000 0.990 165 K CA -1.292 55.031 56.287 0.060 0.000 0.946 165 K CB -0.920 31.603 32.500 0.039 0.000 0.937 165 K HN 0.238 nan 8.250 nan 0.000 0.491 166 P HA -0.005 nan 4.420 nan 0.000 0.269 166 P C -1.122 176.172 177.300 -0.010 0.000 1.215 166 P CA 0.059 63.131 63.100 -0.047 0.000 0.780 166 P CB 0.442 32.003 31.700 -0.232 0.000 0.898 167 D N 2.461 122.865 120.400 0.008 0.000 2.408 167 D HA 0.146 4.785 4.640 -0.001 0.000 0.261 167 D C -1.758 174.557 176.300 0.025 0.000 1.190 167 D CA -2.307 51.707 54.000 0.023 0.000 0.910 167 D CB 0.959 41.781 40.800 0.036 0.000 1.097 167 D HN 0.110 nan 8.370 nan 0.000 0.522 168 P HA -0.095 nan 4.420 nan 0.000 0.225 168 P C 1.002 178.325 177.300 0.039 0.000 1.148 168 P CA 0.476 63.597 63.100 0.034 0.000 0.779 168 P CB 0.359 32.080 31.700 0.036 0.000 0.780 169 A N -0.439 122.401 122.820 0.033 0.000 2.119 169 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 169 A C 1.692 179.295 177.584 0.031 0.000 1.152 169 A CA 0.188 52.242 52.037 0.029 0.000 0.708 169 A CB -0.738 18.276 19.000 0.025 0.000 0.805 169 A HN 0.130 nan 8.150 nan 0.000 0.460 170 R N 0.493 121.016 120.500 0.038 0.000 2.549 170 R HA 0.172 4.511 4.340 -0.001 0.000 0.267 170 R C -0.137 176.194 176.300 0.052 0.000 1.045 170 R CA -0.735 55.389 56.100 0.040 0.000 1.115 170 R CB 0.319 30.645 30.300 0.042 0.000 1.121 170 R HN 0.389 nan 8.270 nan 0.000 0.543 171 N N 0.802 119.529 118.700 0.045 0.000 2.483 171 N HA -0.049 4.690 4.740 -0.001 0.000 0.264 171 N C 0.796 176.353 175.510 0.079 0.000 1.197 171 N CA 0.648 53.729 53.050 0.051 0.000 0.927 171 N CB 1.407 39.913 38.487 0.031 0.000 1.065 171 N HN 0.778 nan 8.380 nan 0.000 0.461 172 G N 3.364 112.232 108.800 0.113 0.000 2.491 172 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 172 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 172 G C 1.359 176.313 174.900 0.091 0.000 1.180 172 G CA 1.319 46.529 45.100 0.183 0.000 0.774 172 G HN 0.753 nan 8.290 nan 0.000 0.562 173 A N 0.599 123.434 122.820 0.025 0.000 1.898 173 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 173 A C 2.200 179.732 177.584 -0.087 0.000 1.181 173 A CA 2.014 54.015 52.037 -0.060 0.000 0.620 173 A CB -0.499 18.482 19.000 -0.032 0.000 0.819 173 A HN 0.545 nan 8.150 nan 0.000 0.442 174 E N -0.265 119.913 120.200 -0.036 0.000 2.085 174 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 174 E C 1.611 178.183 176.600 -0.047 0.000 0.994 174 E CA 1.552 57.929 56.400 -0.038 0.000 0.801 174 E CB -0.238 29.456 29.700 -0.009 0.000 0.743 174 E HN 0.487 nan 8.360 nan 0.000 0.453 175 D N 0.045 120.443 120.400 -0.003 0.000 2.097 175 D HA -0.097 4.542 4.640 -0.001 0.000 0.195 175 D C 1.857 178.101 176.300 -0.093 0.000 0.989 175 D CA 1.731 55.756 54.000 0.042 0.000 0.827 175 D CB -0.282 40.643 40.800 0.209 0.000 0.966 175 D HN 0.297 nan 8.370 nan 0.000 0.456 176 A N 0.593 123.197 122.820 -0.360 0.000 2.015 176 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 176 A C 2.023 179.341 177.584 -0.443 0.000 1.163 176 A CA 1.135 52.719 52.037 -0.755 0.000 0.646 176 A CB -0.466 17.891 19.000 -1.071 0.000 0.806 176 A HN 0.096 nan 8.150 nan 0.000 0.448 177 E N 0.014 120.048 120.200 -0.278 0.000 2.219 177 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 177 E C 2.048 178.532 176.600 -0.192 0.000 0.998 177 E CA 1.029 57.304 56.400 -0.208 0.000 0.818 177 E CB -0.722 28.897 29.700 -0.135 0.000 0.741 177 E HN 0.593 nan 8.360 nan 0.000 0.477 178 G N 0.823 109.516 108.800 -0.177 0.000 2.479 178 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 178 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 178 G C 1.563 176.353 174.900 -0.183 0.000 1.115 178 G CA 0.752 45.768 45.100 -0.139 0.000 0.757 178 G HN 0.296 nan 8.290 nan 0.000 0.560 179 L N 0.379 121.430 121.223 -0.287 0.000 2.093 179 L HA 0.156 4.495 4.340 -0.001 0.000 0.208 179 L C 2.643 179.348 176.870 -0.274 0.000 1.085 179 L CA 1.847 56.469 54.840 -0.364 0.000 0.755 179 L CB -0.494 41.192 42.059 -0.622 0.000 0.904 179 L HN 0.226 nan 8.230 nan 0.000 0.435 180 R N -0.624 119.733 120.500 -0.237 0.000 2.075 180 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 180 R C 2.188 178.409 176.300 -0.133 0.000 1.126 180 R CA 1.299 57.293 56.100 -0.176 0.000 0.963 180 R CB -0.370 29.837 30.300 -0.155 0.000 0.858 180 R HN 0.481 nan 8.270 nan 0.000 0.435 181 A N 1.118 123.866 122.820 -0.120 0.000 1.908 181 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 181 A C 2.016 179.550 177.584 -0.082 0.000 1.181 181 A CA 1.277 53.262 52.037 -0.088 0.000 0.627 181 A CB -0.588 18.366 19.000 -0.076 0.000 0.818 181 A HN 0.386 nan 8.150 nan 0.000 0.445 182 L N -0.406 120.759 121.223 -0.096 0.000 2.093 182 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 182 L C 2.236 179.054 176.870 -0.086 0.000 1.085 182 L CA 1.528 56.319 54.840 -0.081 0.000 0.755 182 L CB -0.512 41.496 42.059 -0.085 0.000 0.904 182 L HN 0.395 nan 8.230 nan 0.000 0.435 183 L N -0.720 120.437 121.223 -0.110 0.000 2.046 183 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 183 L C 2.465 179.284 176.870 -0.085 0.000 1.077 183 L CA 1.506 56.283 54.840 -0.106 0.000 0.747 183 L CB -0.464 41.522 42.059 -0.122 0.000 0.896 183 L HN 0.346 nan 8.230 nan 0.000 0.432 184 E N -0.591 119.562 120.200 -0.077 0.000 2.150 184 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 184 E C 2.155 178.725 176.600 -0.051 0.000 0.985 184 E CA 0.620 56.983 56.400 -0.061 0.000 0.814 184 E CB 0.004 29.670 29.700 -0.057 0.000 0.752 184 E HN 0.215 nan 8.360 nan 0.000 0.466 185 R N 1.241 121.710 120.500 -0.050 0.000 2.090 185 R HA -0.091 4.248 4.340 -0.001 0.000 0.228 185 R C 1.796 178.074 176.300 -0.037 0.000 1.110 185 R CA 1.280 57.358 56.100 -0.037 0.000 0.973 185 R CB 0.116 30.396 30.300 -0.033 0.000 0.869 185 R HN 0.016 nan 8.270 nan 0.000 0.440 186 E N -0.566 119.603 120.200 -0.052 0.000 2.250 186 E HA 0.150 4.499 4.350 -0.001 0.000 0.192 186 E C 0.168 176.728 176.600 -0.067 0.000 0.986 186 E CA 0.987 57.349 56.400 -0.062 0.000 0.849 186 E CB 0.153 29.799 29.700 -0.090 0.000 0.797 186 E HN 0.438 nan 8.360 nan 0.000 0.482 187 G N 2.988 111.748 108.800 -0.067 0.000 3.081 187 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.603 187 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.603 187 G C -1.674 173.173 174.900 -0.088 0.000 1.106 187 G CA -0.121 44.941 45.100 -0.063 0.000 1.001 187 G HN -0.061 nan 8.290 nan 0.000 0.445 188 P HA -0.207 nan 4.420 nan 0.000 0.218 188 P C 1.617 178.846 177.300 -0.118 0.000 1.146 188 P CA 1.808 64.848 63.100 -0.101 0.000 0.820 188 P CB 0.172 31.823 31.700 -0.082 0.000 0.778 189 E N 0.667 120.811 120.200 -0.094 0.000 2.472 189 E HA -0.110 4.239 4.350 -0.001 0.000 0.200 189 E C 1.080 177.618 176.600 -0.103 0.000 1.046 189 E CA 1.563 57.908 56.400 -0.092 0.000 0.871 189 E CB -1.264 28.404 29.700 -0.052 0.000 0.806 189 E HN 0.358 nan 8.360 nan 0.000 0.533 190 T N -2.103 112.372 114.554 -0.132 0.000 3.044 190 T HA 0.334 4.683 4.350 -0.001 0.000 0.260 190 T C 0.434 174.914 174.700 -0.367 0.000 1.019 190 T CA -0.409 61.582 62.100 -0.182 0.000 0.921 190 T CB 0.281 69.059 68.868 -0.151 0.000 1.053 190 T HN -0.052 nan 8.240 nan 0.000 0.533 191 V N 1.582 121.326 119.914 -0.284 0.000 2.435 191 V HA 0.768 4.887 4.120 -0.001 0.000 0.290 191 V C 1.166 177.119 176.094 -0.235 0.000 1.030 191 V CA -0.380 61.754 62.300 -0.278 0.000 0.881 191 V CB 1.183 32.893 31.823 -0.188 0.000 0.983 191 V HN 0.413 nan 8.190 nan 0.000 0.445 192 A N 3.581 126.314 122.820 -0.145 0.000 2.014 192 A HA 0.823 5.142 4.320 -0.001 0.000 0.210 192 A C 0.900 178.619 177.584 0.223 0.000 1.188 192 A CA 0.904 53.006 52.037 0.107 0.000 0.731 192 A CB 0.197 19.316 19.000 0.198 0.000 0.858 192 A HN 1.328 nan 8.150 nan 0.000 0.464 193 A N -1.962 120.901 122.820 0.071 0.000 2.566 193 A HA 0.571 4.890 4.320 -0.001 0.000 0.290 193 A C -1.864 175.815 177.584 0.159 0.000 1.071 193 A CA -0.402 51.707 52.037 0.121 0.000 0.658 193 A CB 0.286 19.341 19.000 0.090 0.000 1.285 193 A HN 0.942 nan 8.150 nan 0.000 0.427 194 F N 0.971 120.964 119.950 0.073 0.000 2.507 194 F HA 0.759 5.285 4.527 -0.002 0.000 0.328 194 F C -0.579 175.347 175.800 0.209 0.000 1.136 194 F CA -0.871 57.184 58.000 0.092 0.000 0.930 194 F CB 1.652 40.675 39.000 0.037 0.000 1.166 194 F HN 0.675 nan 8.300 nan 0.000 0.436 195 M N 6.136 125.470 119.600 -0.443 0.000 2.383 195 M HA 0.839 5.318 4.480 -0.001 0.000 0.325 195 M C -1.684 174.271 176.300 -0.574 0.000 1.092 195 M CA -0.382 54.706 55.300 -0.353 0.000 0.961 195 M CB 1.612 34.160 32.600 -0.085 0.000 1.672 195 M HN 0.837 nan 8.290 nan 0.000 0.438 196 A N 3.587 126.185 122.820 -0.370 0.000 2.604 196 A HA 0.528 4.847 4.320 -0.001 0.000 0.295 196 A C -1.595 175.934 177.584 -0.092 0.000 1.067 196 A CA -0.779 51.132 52.037 -0.211 0.000 0.683 196 A CB 1.518 20.431 19.000 -0.145 0.000 1.281 196 A HN 0.811 nan 8.150 nan 0.000 0.407 197 E N 2.066 122.242 120.200 -0.040 0.000 2.194 197 E HA 0.246 4.595 4.350 -0.001 0.000 0.284 197 E C -1.757 174.812 176.600 -0.052 0.000 1.035 197 E CA -1.651 54.720 56.400 -0.049 0.000 0.836 197 E CB 1.218 30.906 29.700 -0.020 0.000 1.070 197 E HN 0.339 nan 8.360 nan 0.000 0.401 198 P HA -0.169 nan 4.420 nan 0.000 0.214 198 P C -0.110 177.177 177.300 -0.022 0.000 1.163 198 P CA 1.018 63.916 63.100 -0.338 0.000 0.889 198 P CB 0.308 31.805 31.700 -0.337 0.000 0.790 199 V N -0.148 119.797 119.914 0.052 0.000 2.448 199 V HA 0.156 4.275 4.120 -0.001 0.000 0.295 199 V C 0.154 176.272 176.094 0.040 0.000 1.025 199 V CA -0.967 61.399 62.300 0.110 0.000 0.859 199 V CB 2.026 33.936 31.823 0.145 0.000 0.988 199 V HN -0.268 nan 8.190 nan 0.000 0.431 200 V N 4.618 124.549 119.914 0.028 0.000 2.740 200 V HA 0.355 4.475 4.120 -0.001 0.000 0.303 200 V C 1.222 177.295 176.094 -0.036 0.000 1.054 200 V CA 0.949 63.244 62.300 -0.007 0.000 1.106 200 V CB 0.929 32.744 31.823 -0.014 0.000 0.957 200 V HN 1.006 nan 8.190 nan 0.000 0.486 201 G N 2.372 111.133 108.800 -0.065 0.000 3.086 201 G HA2 0.383 4.342 3.960 -0.001 0.000 0.159 201 G HA3 0.383 4.342 3.960 -0.001 0.000 0.159 201 G C 1.301 176.089 174.900 -0.187 0.000 1.654 201 G CA 0.215 45.240 45.100 -0.125 0.000 1.078 201 G HN 0.927 nan 8.290 nan 0.000 0.558 202 A N -0.548 122.110 122.820 -0.271 0.000 1.978 202 A HA -0.027 4.292 4.320 -0.001 0.000 0.220 202 A C 2.606 180.086 177.584 -0.173 0.000 1.170 202 A CA 2.437 54.308 52.037 -0.275 0.000 0.636 202 A CB -0.837 18.017 19.000 -0.244 0.000 0.810 202 A HN 0.446 nan 8.150 nan 0.000 0.448 203 S N -0.799 114.819 115.700 -0.137 0.000 2.380 203 S HA -0.136 4.333 4.470 -0.001 0.000 0.229 203 S C 0.792 175.229 174.600 -0.272 0.000 1.043 203 S CA 1.568 59.681 58.200 -0.145 0.000 1.038 203 S CB -0.117 63.031 63.200 -0.087 0.000 0.872 203 S HN 0.690 nan 8.310 nan 0.000 0.456 204 D N -0.189 120.056 120.400 -0.257 0.000 2.584 204 D HA 0.351 4.990 4.640 -0.001 0.000 0.238 204 D C -0.689 175.556 176.300 -0.092 0.000 1.302 204 D CA -0.216 53.585 54.000 -0.332 0.000 0.884 204 D CB 0.512 41.218 40.800 -0.155 0.000 1.456 204 D HN 0.220 nan 8.370 nan 0.000 0.528 205 A N 2.104 124.908 122.820 -0.027 0.000 2.440 205 A HA 0.256 4.575 4.320 -0.001 0.000 0.298 205 A C 1.561 179.170 177.584 0.042 0.000 0.963 205 A CA 1.238 53.295 52.037 0.033 0.000 1.152 205 A CB -0.797 18.274 19.000 0.119 0.000 0.779 205 A HN 1.525 nan 8.150 nan 0.000 0.422 206 A N 1.181 124.000 122.820 -0.002 0.000 2.826 206 A HA -0.155 4.164 4.320 -0.001 0.000 0.274 206 A C 0.449 178.061 177.584 0.046 0.000 1.443 206 A CA 1.007 53.056 52.037 0.021 0.000 0.833 206 A CB -2.353 16.662 19.000 0.024 0.000 1.023 206 A HN 2.205 nan 8.150 nan 0.000 0.600 207 L N -0.130 121.117 121.223 0.041 0.000 2.477 207 L HA 0.536 4.875 4.340 -0.001 0.000 0.272 207 L C 0.417 177.322 176.870 0.057 0.000 1.157 207 L CA 0.930 55.797 54.840 0.046 0.000 0.889 207 L CB 0.522 42.599 42.059 0.029 0.000 1.158 207 L HN 1.178 nan 8.230 nan 0.000 0.473 208 A N 6.515 129.383 122.820 0.081 0.000 2.356 208 A HA 0.836 5.155 4.320 -0.001 0.000 0.310 208 A C -2.655 174.995 177.584 0.110 0.000 1.075 208 A CA -1.494 50.637 52.037 0.157 0.000 0.746 208 A CB 0.810 19.962 19.000 0.253 0.000 1.221 208 A HN 0.643 nan 8.150 nan 0.000 0.443 209 P HA 0.389 nan 4.420 nan 0.000 0.272 209 P C 0.117 177.530 177.300 0.188 0.000 1.230 209 P CA -0.004 62.980 63.100 -0.194 0.000 0.788 209 P CB 0.711 31.782 31.700 -1.047 0.000 0.949 210 A N 2.948 125.857 122.820 0.148 0.000 2.313 210 A HA 0.454 4.773 4.320 -0.001 0.000 0.261 210 A C -2.183 175.613 177.584 0.354 0.000 1.090 210 A CA -1.362 50.797 52.037 0.203 0.000 0.807 210 A CB -1.290 17.786 19.000 0.127 0.000 1.055 210 A HN 0.409 nan 8.150 nan 0.000 0.492 211 P HA 0.247 nan 4.420 nan 0.000 0.266 211 P C 0.981 178.451 177.300 0.283 0.000 1.193 211 P CA 2.018 65.237 63.100 0.199 0.000 0.770 211 P CB 0.547 32.272 31.700 0.041 0.000 0.836 212 G N 1.019 110.044 108.800 0.376 0.000 2.217 212 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.246 212 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.246 212 G C 0.926 175.950 174.900 0.207 0.000 0.990 212 G CA 0.390 45.643 45.100 0.255 0.000 0.627 212 G HN 0.537 nan 8.290 nan 0.000 0.522 213 Y N 0.647 120.995 120.300 0.080 0.000 2.070 213 Y HA -0.049 4.501 4.550 -0.001 0.000 0.279 213 Y C 2.711 178.368 175.900 -0.405 0.000 1.134 213 Y CA 2.723 60.668 58.100 -0.258 0.000 1.113 213 Y CB -0.280 37.885 38.460 -0.491 0.000 0.981 213 Y HN 0.286 nan 8.280 nan 0.000 0.487 214 Y N 0.400 120.692 120.300 -0.013 0.000 2.439 214 Y HA -0.116 4.433 4.550 -0.002 0.000 0.292 214 Y C 2.161 178.057 175.900 -0.007 0.000 1.130 214 Y CA 1.271 59.326 58.100 -0.076 0.000 1.254 214 Y CB -0.538 37.821 38.460 -0.169 0.000 1.000 214 Y HN 0.232 nan 8.280 nan 0.000 0.554 215 E N -0.199 120.113 120.200 0.187 0.000 2.077 215 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 215 E C 2.218 178.822 176.600 0.007 0.000 0.989 215 E CA 1.118 57.599 56.400 0.135 0.000 0.800 215 E CB -0.109 29.680 29.700 0.150 0.000 0.746 215 E HN 0.108 nan 8.360 nan 0.000 0.452 216 R N 0.469 120.921 120.500 -0.080 0.000 2.092 216 R HA -0.050 4.289 4.340 -0.001 0.000 0.231 216 R C 1.942 178.088 176.300 -0.258 0.000 1.119 216 R CA 0.976 56.975 56.100 -0.169 0.000 0.970 216 R CB -0.716 29.449 30.300 -0.225 0.000 0.864 216 R HN 0.087 nan 8.270 nan 0.000 0.440 217 V N 1.048 120.750 119.914 -0.355 0.000 2.287 217 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 217 V C 2.463 178.317 176.094 -0.400 0.000 1.053 217 V CA 2.222 64.239 62.300 -0.472 0.000 1.027 217 V CB -0.609 30.919 31.823 -0.491 0.000 0.646 217 V HN 0.303 nan 8.190 nan 0.000 0.447 218 R N 0.822 121.185 120.500 -0.230 0.000 2.083 218 R HA -0.176 4.163 4.340 -0.001 0.000 0.237 218 R C 1.919 178.187 176.300 -0.054 0.000 1.137 218 R CA 2.171 58.231 56.100 -0.065 0.000 0.951 218 R CB -0.882 29.484 30.300 0.110 0.000 0.851 218 R HN 0.550 nan 8.270 nan 0.000 0.434 219 D N -0.316 120.044 120.400 -0.067 0.000 2.117 219 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 219 D C 1.860 178.107 176.300 -0.087 0.000 0.982 219 D CA 1.196 55.162 54.000 -0.056 0.000 0.828 219 D CB -0.150 40.619 40.800 -0.053 0.000 0.967 219 D HN 0.186 nan 8.370 nan 0.000 0.464 220 I N 0.992 121.472 120.570 -0.150 0.000 2.226 220 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 220 I C 2.570 178.604 176.117 -0.139 0.000 1.100 220 I CA 0.626 61.825 61.300 -0.168 0.000 1.374 220 I CB -0.607 37.239 38.000 -0.256 0.000 1.057 220 I HN 0.065 nan 8.210 nan 0.000 0.413 221 C N 0.179 119.392 119.300 -0.145 0.000 2.446 221 C HA -0.148 4.311 4.460 -0.001 0.000 0.277 221 C C 2.481 177.468 174.990 -0.007 0.000 1.275 221 C CA 0.603 59.582 59.018 -0.066 0.000 1.727 221 C CB -1.000 26.722 27.740 -0.030 0.000 2.010 221 C HN 0.500 nan 8.230 nan 0.000 0.486 222 D N 0.780 121.180 120.400 -0.000 0.000 2.104 222 D HA -0.127 4.512 4.640 -0.001 0.000 0.194 222 D C 2.059 178.365 176.300 0.010 0.000 0.994 222 D CA 1.311 55.325 54.000 0.023 0.000 0.830 222 D CB -0.530 40.285 40.800 0.024 0.000 0.959 222 D HN 0.620 nan 8.370 nan 0.000 0.452 223 E N 0.606 120.796 120.200 -0.017 0.000 2.077 223 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 223 E C 2.009 178.596 176.600 -0.022 0.000 0.989 223 E CA 1.121 57.508 56.400 -0.022 0.000 0.800 223 E CB -0.076 29.599 29.700 -0.042 0.000 0.746 223 E HN 0.198 nan 8.360 nan 0.000 0.452 224 A N 0.348 123.148 122.820 -0.032 0.000 2.119 224 A HA 0.156 4.475 4.320 -0.001 0.000 0.216 224 A C 1.843 179.425 177.584 -0.004 0.000 1.152 224 A CA 0.918 52.934 52.037 -0.034 0.000 0.708 224 A CB -0.460 18.504 19.000 -0.060 0.000 0.805 224 A HN 0.356 nan 8.150 nan 0.000 0.460 225 G N -0.299 108.521 108.800 0.032 0.000 2.176 225 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.252 225 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.252 225 G C 0.191 175.188 174.900 0.161 0.000 1.024 225 G CA 0.466 45.622 45.100 0.093 0.000 0.755 225 G HN 1.364 nan 8.290 nan 0.000 0.507 226 I N -2.311 118.328 120.570 0.116 0.000 2.793 226 I HA 0.753 4.922 4.170 -0.001 0.000 0.313 226 I C 0.411 176.624 176.117 0.159 0.000 0.998 226 I CA -1.810 59.591 61.300 0.168 0.000 1.140 226 I CB 1.119 39.169 38.000 0.084 0.000 1.327 226 I HN -0.151 nan 8.210 nan 0.000 0.491 227 I N 3.903 124.568 120.570 0.158 0.000 2.416 227 I HA 0.160 4.330 4.170 -0.001 0.000 0.288 227 I C -0.400 175.837 176.117 0.201 0.000 1.051 227 I CA 0.038 61.371 61.300 0.056 0.000 1.375 227 I CB 0.709 38.658 38.000 -0.084 0.000 1.407 227 I HN 0.485 nan 8.210 nan 0.000 0.516 228 F N 8.654 128.620 119.950 0.026 0.000 2.391 228 F HA 0.484 5.010 4.527 -0.002 0.000 0.359 228 F C -0.177 175.631 175.800 0.014 0.000 1.122 228 F CA -1.530 56.518 58.000 0.079 0.000 1.120 228 F CB 0.381 39.448 39.000 0.111 0.000 1.142 228 F HN 0.222 nan 8.300 nan 0.000 0.483 229 I N 6.301 126.910 120.570 0.066 0.000 2.339 229 I HA 0.444 4.613 4.170 -0.001 0.000 0.290 229 I C -0.167 175.750 176.117 -0.332 0.000 0.994 229 I CA -0.808 60.390 61.300 -0.170 0.000 1.191 229 I CB 1.431 39.397 38.000 -0.057 0.000 1.343 229 I HN 0.715 nan 8.210 nan 0.000 0.458 230 A N 4.789 127.338 122.820 -0.452 0.000 2.249 230 A HA 0.304 4.623 4.320 -0.001 0.000 0.314 230 A C -0.440 177.019 177.584 -0.209 0.000 1.290 230 A CA -0.470 51.321 52.037 -0.410 0.000 0.893 230 A CB 0.357 19.047 19.000 -0.517 0.000 1.165 230 A HN 0.670 nan 8.150 nan 0.000 0.530 231 D N 2.756 123.068 120.400 -0.147 0.000 2.422 231 D HA 0.131 4.770 4.640 -0.001 0.000 0.227 231 D C 0.166 176.426 176.300 -0.066 0.000 1.190 231 D CA 0.135 54.090 54.000 -0.074 0.000 0.905 231 D CB 0.530 41.303 40.800 -0.045 0.000 1.034 231 D HN 0.555 nan 8.370 nan 0.000 0.507 232 E N 2.918 123.087 120.200 -0.050 0.000 2.585 232 E HA 0.053 4.403 4.350 -0.001 0.000 0.206 232 E C 1.566 178.170 176.600 0.006 0.000 1.007 232 E CA -0.125 56.256 56.400 -0.032 0.000 1.028 232 E CB 1.020 30.691 29.700 -0.048 0.000 1.087 232 E HN 0.316 nan 8.360 nan 0.000 0.455 233 V N 0.898 120.822 119.914 0.016 0.000 2.392 233 V HA -0.261 3.858 4.120 -0.001 0.000 0.249 233 V C 2.200 178.318 176.094 0.041 0.000 1.059 233 V CA 1.933 64.255 62.300 0.037 0.000 1.051 233 V CB -0.270 31.576 31.823 0.039 0.000 0.658 233 V HN 0.363 nan 8.190 nan 0.000 0.455 234 M N -0.256 119.363 119.600 0.031 0.000 2.657 234 M HA -0.021 4.458 4.480 -0.001 0.000 0.262 234 M C 2.162 178.479 176.300 0.029 0.000 1.213 234 M CA 1.300 56.622 55.300 0.037 0.000 1.182 234 M CB 0.227 32.843 32.600 0.026 0.000 1.303 234 M HN 0.425 nan 8.290 nan 0.000 0.501 235 S N -0.023 115.688 115.700 0.018 0.000 2.489 235 S HA 0.182 4.651 4.470 -0.001 0.000 0.228 235 S C 1.110 175.725 174.600 0.026 0.000 0.995 235 S CA 0.166 58.379 58.200 0.022 0.000 0.934 235 S CB -0.771 62.438 63.200 0.015 0.000 0.771 235 S HN 0.472 nan 8.310 nan 0.000 0.522 236 G N 0.311 109.126 108.800 0.026 0.000 2.563 236 G HA2 0.485 4.444 3.960 -0.001 0.000 0.283 236 G HA3 0.485 4.444 3.960 -0.001 0.000 0.283 236 G C 0.224 175.168 174.900 0.073 0.000 1.309 236 G CA -0.661 44.460 45.100 0.034 0.000 1.022 236 G HN 0.256 nan 8.290 nan 0.000 0.501 237 M N -0.946 118.728 119.600 0.122 0.000 2.537 237 M HA -0.201 4.278 4.480 -0.001 0.000 0.205 237 M C 1.415 177.845 176.300 0.217 0.000 0.450 237 M CA 1.241 56.679 55.300 0.231 0.000 0.553 237 M CB -2.293 30.392 32.600 0.143 0.000 2.046 237 M HN 2.264 nan 8.290 nan 0.000 0.797 238 G N -0.982 107.921 108.800 0.172 0.000 2.217 238 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.246 238 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.246 238 G C 0.708 175.652 174.900 0.073 0.000 0.990 238 G CA 0.983 46.164 45.100 0.135 0.000 0.627 238 G HN 0.546 nan 8.290 nan 0.000 0.522 239 R N 0.502 121.040 120.500 0.063 0.000 2.119 239 R HA -0.045 4.294 4.340 -0.001 0.000 0.246 239 R C 1.948 178.270 176.300 0.036 0.000 1.146 239 R CA 2.685 58.812 56.100 0.044 0.000 0.962 239 R CB -0.896 29.430 30.300 0.043 0.000 0.863 239 R HN 0.602 nan 8.270 nan 0.000 0.442 240 C N -0.376 118.946 119.300 0.036 0.000 2.492 240 C HA 0.490 4.949 4.460 -0.001 0.000 0.317 240 C C 0.975 175.974 174.990 0.015 0.000 1.347 240 C CA -0.081 58.956 59.018 0.032 0.000 1.759 240 C CB -0.666 27.106 27.740 0.053 0.000 2.127 240 C HN 0.782 nan 8.230 nan 0.000 0.579 241 G N 1.372 110.181 108.800 0.014 0.000 2.147 241 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.244 241 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.244 241 G C -0.006 174.886 174.900 -0.013 0.000 1.005 241 G CA 0.491 45.592 45.100 0.001 0.000 0.713 241 G HN 0.569 nan 8.290 nan 0.000 0.515 242 S N -1.042 114.650 115.700 -0.012 0.000 2.547 242 S HA 0.596 5.065 4.470 -0.001 0.000 0.270 242 S C -1.689 172.864 174.600 -0.079 0.000 1.150 242 S CA -0.449 57.719 58.200 -0.053 0.000 0.850 242 S CB 2.439 65.610 63.200 -0.049 0.000 1.118 242 S HN -0.087 nan 8.310 nan 0.000 0.461 243 P HA -0.003 nan 4.420 nan 0.000 0.216 243 P C -0.446 176.749 177.300 -0.175 0.000 1.153 243 P CA 1.293 64.156 63.100 -0.395 0.000 0.858 243 P CB 0.190 31.383 31.700 -0.845 0.000 0.789 244 L N -2.651 118.478 121.223 -0.155 0.000 2.410 244 L HA 0.461 4.800 4.340 -0.001 0.000 0.270 244 L C 1.141 177.989 176.870 -0.037 0.000 0.983 244 L CA -0.883 53.901 54.840 -0.093 0.000 0.822 244 L CB 1.942 43.919 42.059 -0.138 0.000 1.285 244 L HN -0.213 nan 8.230 nan 0.000 0.409 245 A N 2.546 125.371 122.820 0.008 0.000 1.972 245 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 245 A C 1.851 179.565 177.584 0.216 0.000 1.169 245 A CA 1.434 53.532 52.037 0.103 0.000 0.635 245 A CB -0.314 18.759 19.000 0.123 0.000 0.810 245 A HN 0.704 nan 8.150 nan 0.000 0.446 246 L N 0.196 121.455 121.223 0.059 0.000 2.127 246 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 246 L C 2.344 179.358 176.870 0.240 0.000 1.089 246 L CA 2.405 57.268 54.840 0.038 0.000 0.757 246 L CB -0.623 41.320 42.059 -0.194 0.000 0.899 246 L HN 0.288 nan 8.230 nan 0.000 0.434 247 S N -0.603 115.165 115.700 0.113 0.000 2.469 247 S HA -0.138 4.331 4.470 -0.001 0.000 0.238 247 S C 1.854 176.524 174.600 0.118 0.000 0.998 247 S CA 0.861 59.110 58.200 0.082 0.000 0.957 247 S CB -0.387 62.796 63.200 -0.028 0.000 0.764 247 S HN 0.506 nan 8.310 nan 0.000 0.514 248 R N -0.024 120.564 120.500 0.146 0.000 2.237 248 R HA -0.021 4.318 4.340 -0.001 0.000 0.219 248 R C 0.154 176.399 176.300 -0.092 0.000 1.080 248 R CA 0.558 56.628 56.100 -0.048 0.000 0.995 248 R CB 0.031 30.191 30.300 -0.234 0.000 0.875 248 R HN 0.435 nan 8.270 nan 0.000 0.462 249 W N 1.777 123.135 121.300 0.096 0.000 2.120 249 W HA 0.145 4.804 4.660 -0.001 0.000 0.371 249 W C -0.007 176.577 176.519 0.109 0.000 0.865 249 W CA -0.367 57.066 57.345 0.147 0.000 1.529 249 W CB 0.332 29.968 29.460 0.294 0.000 1.623 249 W HN 0.094 nan 8.180 nan 0.000 0.325 250 S N 0.656 116.463 115.700 0.178 0.000 3.533 250 S HA -0.224 4.245 4.470 -0.001 0.000 0.347 250 S C 1.262 175.931 174.600 0.114 0.000 1.101 250 S CA 1.270 59.545 58.200 0.125 0.000 1.009 250 S CB -1.526 61.758 63.200 0.139 0.000 0.916 250 S HN 1.020 nan 8.310 nan 0.000 0.496 251 G N -1.149 107.712 108.800 0.102 0.000 2.187 251 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.261 251 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.261 251 G C 0.219 175.167 174.900 0.081 0.000 1.000 251 G CA 0.074 45.212 45.100 0.063 0.000 0.718 251 G HN 1.186 nan 8.290 nan 0.000 0.519 252 V N 1.431 121.435 119.914 0.150 0.000 2.788 252 V HA 0.433 4.552 4.120 -0.001 0.000 0.307 252 V C 1.200 177.351 176.094 0.094 0.000 1.069 252 V CA 1.091 63.490 62.300 0.166 0.000 1.173 252 V CB 1.010 32.997 31.823 0.274 0.000 0.925 252 V HN 0.877 nan 8.190 nan 0.000 0.492 253 T N 4.542 119.147 114.554 0.085 0.000 2.863 253 T HA 0.690 5.039 4.350 -0.001 0.000 0.285 253 T C -2.529 172.195 174.700 0.039 0.000 1.009 253 T CA -1.776 60.322 62.100 -0.003 0.000 0.989 253 T CB 2.381 71.236 68.868 -0.022 0.000 1.004 253 T HN 0.542 nan 8.240 nan 0.000 0.455 254 P HA 0.472 nan 4.420 nan 0.000 0.287 254 P C -0.301 177.038 177.300 0.065 0.000 1.296 254 P CA -0.448 62.514 63.100 -0.230 0.000 0.811 254 P CB 1.289 32.617 31.700 -0.621 0.000 1.211 255 D N -0.776 119.637 120.400 0.021 0.000 2.271 255 D HA 0.187 4.826 4.640 -0.001 0.000 0.206 255 D C 0.549 176.861 176.300 0.020 0.000 0.967 255 D CA 1.130 55.144 54.000 0.023 0.000 0.867 255 D CB 0.492 41.251 40.800 -0.068 0.000 0.960 255 D HN 0.315 nan 8.370 nan 0.000 0.509 256 I N 0.442 121.004 120.570 -0.013 0.000 2.610 256 I HA 0.383 4.552 4.170 -0.001 0.000 0.289 256 I C -1.152 174.934 176.117 -0.051 0.000 1.163 256 I CA -0.888 60.414 61.300 0.004 0.000 1.044 256 I CB 2.450 40.421 38.000 -0.047 0.000 1.251 256 I HN -0.254 nan 8.210 nan 0.000 0.424 257 A N 6.297 129.120 122.820 0.006 0.000 2.318 257 A HA 0.806 5.125 4.320 -0.001 0.000 0.317 257 A C -0.753 176.839 177.584 0.014 0.000 1.159 257 A CA -0.529 51.472 52.037 -0.060 0.000 0.799 257 A CB 1.235 20.177 19.000 -0.096 0.000 1.194 257 A HN 0.409 nan 8.150 nan 0.000 0.479 258 V N 3.903 123.815 119.914 -0.004 0.000 2.439 258 V HA 0.498 4.617 4.120 -0.001 0.000 0.282 258 V C -0.010 176.116 176.094 0.054 0.000 1.039 258 V CA -0.165 62.165 62.300 0.049 0.000 0.913 258 V CB 0.789 32.634 31.823 0.037 0.000 0.983 258 V HN 0.774 nan 8.190 nan 0.000 0.460 259 L N 3.691 124.977 121.223 0.105 0.000 2.301 259 L HA 1.061 5.401 4.340 -0.001 0.000 0.264 259 L C 0.491 177.428 176.870 0.113 0.000 1.016 259 L CA -0.383 54.521 54.840 0.107 0.000 0.821 259 L CB 2.308 44.452 42.059 0.142 0.000 1.346 259 L HN 0.852 nan 8.230 nan 0.000 0.429 260 G N -0.712 108.145 108.800 0.095 0.000 2.341 260 G HA2 0.299 4.258 3.960 -0.001 0.000 0.299 260 G HA3 0.299 4.258 3.960 -0.001 0.000 0.299 260 G C -0.719 174.222 174.900 0.069 0.000 1.274 260 G CA -0.150 44.999 45.100 0.082 0.000 0.853 260 G HN 0.529 nan 8.290 nan 0.000 0.493 261 K N -1.541 118.891 120.400 0.054 0.000 9.541 261 K HA -0.326 3.993 4.320 -0.001 0.000 0.451 261 K C 2.060 178.688 176.600 0.047 0.000 0.496 261 K CA 2.542 58.856 56.287 0.045 0.000 1.598 261 K CB -1.568 30.963 32.500 0.052 0.000 0.800 261 K HN 1.245 nan 8.250 nan 0.000 1.128 262 G N 0.892 109.724 108.800 0.052 0.000 2.535 262 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.218 262 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.218 262 G C 1.223 176.157 174.900 0.056 0.000 1.122 262 G CA 0.904 46.034 45.100 0.049 0.000 0.769 262 G HN 0.176 nan 8.290 nan 0.000 0.549 263 L N 1.113 122.381 121.223 0.074 0.000 1.970 263 L HA 0.055 4.394 4.340 -0.001 0.000 0.212 263 L C 2.787 179.699 176.870 0.070 0.000 1.071 263 L CA 2.360 57.258 54.840 0.097 0.000 0.751 263 L CB -0.440 41.704 42.059 0.143 0.000 0.889 263 L HN 0.223 nan 8.230 nan 0.000 0.432 264 A N -1.996 120.862 122.820 0.062 0.000 2.390 264 A HA 0.562 4.881 4.320 -0.001 0.000 0.232 264 A C 1.251 178.915 177.584 0.134 0.000 1.233 264 A CA 0.488 52.561 52.037 0.060 0.000 0.907 264 A CB -0.519 18.510 19.000 0.047 0.000 0.967 264 A HN 0.750 nan 8.150 nan 0.000 0.512 265 A N -1.310 121.565 122.820 0.092 0.000 2.704 265 A HA 0.135 4.455 4.320 -0.001 0.000 0.299 265 A C 1.936 179.532 177.584 0.021 0.000 1.507 265 A CA 1.524 53.611 52.037 0.084 0.000 0.776 265 A CB -1.915 17.158 19.000 0.122 0.000 1.027 265 A HN 2.470 nan 8.150 nan 0.000 0.475 266 G N -3.680 105.096 108.800 -0.039 0.000 2.176 266 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.253 266 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.253 266 G C 0.486 175.196 174.900 -0.318 0.000 0.979 266 G CA 1.022 46.016 45.100 -0.177 0.000 0.641 266 G HN 1.212 nan 8.290 nan 0.000 0.530 267 Y N 0.674 120.963 120.300 -0.019 0.000 2.517 267 Y HA 0.571 5.120 4.550 -0.002 0.000 0.281 267 Y C 1.590 177.479 175.900 -0.018 0.000 1.125 267 Y CA 1.302 59.391 58.100 -0.017 0.000 1.283 267 Y CB 0.601 39.042 38.460 -0.032 0.000 1.042 267 Y HN 0.817 nan 8.280 nan 0.000 0.547 268 A N -0.660 122.204 122.820 0.073 0.000 2.605 268 A HA 0.578 4.897 4.320 -0.001 0.000 0.294 268 A C -2.976 174.620 177.584 0.019 0.000 1.062 268 A CA -1.512 50.551 52.037 0.044 0.000 0.682 268 A CB 0.593 19.630 19.000 0.060 0.000 1.278 268 A HN -0.169 nan 8.150 nan 0.000 0.410 269 P HA 0.473 nan 4.420 nan 0.000 0.273 269 P C -1.117 176.189 177.300 0.012 0.000 1.319 269 P CA 0.211 63.302 63.100 -0.015 0.000 0.885 269 P CB 0.305 31.970 31.700 -0.058 0.000 1.015 270 L N 3.350 124.589 121.223 0.026 0.000 2.455 270 L HA 0.852 5.191 4.340 -0.001 0.000 0.264 270 L C -1.112 175.803 176.870 0.075 0.000 0.968 270 L CA -0.570 54.303 54.840 0.054 0.000 0.827 270 L CB 1.913 44.011 42.059 0.064 0.000 1.317 270 L HN 0.409 nan 8.230 nan 0.000 0.407 271 A N 2.315 125.183 122.820 0.081 0.000 2.515 271 A HA 1.039 5.359 4.320 -0.001 0.000 0.299 271 A C -0.451 177.202 177.584 0.116 0.000 1.179 271 A CA -0.076 52.021 52.037 0.100 0.000 0.656 271 A CB 1.119 20.136 19.000 0.029 0.000 1.306 271 A HN 1.665 nan 8.150 nan 0.000 0.459 272 G N -1.965 106.917 108.800 0.137 0.000 2.327 272 G HA2 0.642 4.601 3.960 -0.001 0.000 0.291 272 G HA3 0.642 4.601 3.960 -0.001 0.000 0.291 272 G C -1.887 173.140 174.900 0.211 0.000 1.290 272 G CA 0.222 45.370 45.100 0.080 0.000 0.857 272 G HN 2.196 nan 8.290 nan 0.000 0.520 273 L N -2.338 119.017 121.223 0.219 0.000 2.415 273 L HA 0.947 5.286 4.340 -0.001 0.000 0.256 273 L C -1.125 175.931 176.870 0.311 0.000 1.010 273 L CA -1.082 53.906 54.840 0.247 0.000 0.826 273 L CB 1.881 44.057 42.059 0.195 0.000 1.405 273 L HN 0.591 nan 8.230 nan 0.000 0.410 274 L N 2.102 123.486 121.223 0.269 0.000 2.325 274 L HA 0.928 5.267 4.340 -0.001 0.000 0.281 274 L C -0.181 176.884 176.870 0.324 0.000 1.004 274 L CA -0.673 54.357 54.840 0.317 0.000 0.823 274 L CB 1.811 44.021 42.059 0.251 0.000 1.236 274 L HN 0.998 nan 8.230 nan 0.000 0.415 275 A N 2.909 125.839 122.820 0.184 0.000 2.330 275 A HA 0.852 5.172 4.320 -0.001 0.000 0.327 275 A C 0.013 177.301 177.584 -0.494 0.000 1.155 275 A CA -0.496 51.508 52.037 -0.054 0.000 0.803 275 A CB 1.405 20.328 19.000 -0.128 0.000 1.208 275 A HN 0.754 nan 8.150 nan 0.000 0.477 276 A N 3.360 125.617 122.820 -0.938 0.000 2.483 276 A HA 0.484 4.803 4.320 -0.001 0.000 0.238 276 A C -1.421 175.784 177.584 -0.632 0.000 1.070 276 A CA -0.783 50.357 52.037 -1.496 0.000 0.770 276 A CB -0.378 18.074 19.000 -0.913 0.000 1.008 276 A HN 0.593 nan 8.150 nan 0.000 0.497 277 P HA -0.241 nan 4.420 nan 0.000 0.216 277 P C 1.600 178.860 177.300 -0.067 0.000 1.154 277 P CA 1.766 64.778 63.100 -0.146 0.000 0.865 277 P CB 0.193 31.835 31.700 -0.095 0.000 0.789 278 Q N -0.110 119.621 119.800 -0.115 0.000 2.077 278 Q HA -0.153 4.186 4.340 -0.001 0.000 0.206 278 Q C 1.856 177.870 176.000 0.024 0.000 0.989 278 Q CA 1.957 57.742 55.803 -0.031 0.000 0.853 278 Q CB -1.267 27.450 28.738 -0.035 0.000 0.907 278 Q HN 0.042 nan 8.270 nan 0.000 0.418 279 V N -0.021 119.840 119.914 -0.088 0.000 2.323 279 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 279 V C 2.022 178.098 176.094 -0.029 0.000 1.041 279 V CA 1.897 64.151 62.300 -0.077 0.000 1.025 279 V CB -0.933 30.720 31.823 -0.284 0.000 0.656 279 V HN 0.479 nan 8.190 nan 0.000 0.451 280 Y N 1.577 121.766 120.300 -0.185 0.000 2.097 280 Y HA -0.213 4.337 4.550 -0.001 0.000 0.282 280 Y C 2.601 178.435 175.900 -0.111 0.000 1.152 280 Y CA 1.952 59.947 58.100 -0.176 0.000 1.136 280 Y CB -0.218 38.148 38.460 -0.156 0.000 0.975 280 Y HN 0.241 nan 8.280 nan 0.000 0.498 281 E N -0.650 119.462 120.200 -0.147 0.000 2.204 281 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 281 E C 2.163 178.652 176.600 -0.184 0.000 0.990 281 E CA 1.502 57.776 56.400 -0.209 0.000 0.821 281 E CB -0.535 29.134 29.700 -0.050 0.000 0.750 281 E HN 0.507 nan 8.360 nan 0.000 0.477 282 T N 1.055 115.542 114.554 -0.112 0.000 2.777 282 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 282 T C 2.008 176.614 174.700 -0.156 0.000 1.040 282 T CA 1.232 63.264 62.100 -0.114 0.000 1.141 282 T CB -0.210 68.614 68.868 -0.073 0.000 0.868 282 T HN 0.083 nan 8.240 nan 0.000 0.444 283 V N 1.365 121.172 119.914 -0.179 0.000 2.379 283 V HA -0.091 4.029 4.120 -0.001 0.000 0.245 283 V C 2.175 178.142 176.094 -0.211 0.000 1.044 283 V CA 1.399 63.590 62.300 -0.182 0.000 1.036 283 V CB -0.448 31.248 31.823 -0.212 0.000 0.664 283 V HN 0.348 nan 8.190 nan 0.000 0.453 284 M N 0.664 120.058 119.600 -0.343 0.000 2.229 284 M HA 0.022 4.502 4.480 -0.001 0.000 0.264 284 M C 2.209 178.394 176.300 -0.192 0.000 1.063 284 M CA 1.772 56.879 55.300 -0.322 0.000 1.114 284 M CB -1.850 30.412 32.600 -0.563 0.000 1.387 284 M HN 0.523 nan 8.290 nan 0.000 0.420 285 G N -0.845 107.849 108.800 -0.177 0.000 2.712 285 G HA2 0.204 4.163 3.960 -0.001 0.000 0.212 285 G HA3 0.204 4.163 3.960 -0.001 0.000 0.212 285 G C 1.182 176.028 174.900 -0.091 0.000 1.142 285 G CA 0.698 45.730 45.100 -0.114 0.000 0.789 285 G HN 0.539 nan 8.290 nan 0.000 0.535 286 G N 0.757 109.497 108.800 -0.100 0.000 3.226 286 G HA2 0.198 4.157 3.960 -0.001 0.000 0.190 286 G HA3 0.198 4.157 3.960 -0.001 0.000 0.190 286 G C 1.920 176.786 174.900 -0.057 0.000 1.988 286 G CA 1.088 46.141 45.100 -0.078 0.000 0.859 286 G HN 0.436 nan 8.290 nan 0.000 0.631 287 S N -0.414 115.258 115.700 -0.047 0.000 2.419 287 S HA 0.195 4.665 4.470 -0.001 0.000 0.233 287 S C 1.982 176.570 174.600 -0.020 0.000 1.016 287 S CA 1.484 59.670 58.200 -0.024 0.000 0.974 287 S CB -0.513 62.681 63.200 -0.010 0.000 0.786 287 S HN 2.158 nan 8.310 nan 0.000 0.492 288 G N 0.556 109.330 108.800 -0.043 0.000 2.143 288 G HA2 0.087 4.046 3.960 -0.001 0.000 0.248 288 G HA3 0.087 4.046 3.960 -0.001 0.000 0.248 288 G C 0.046 174.943 174.900 -0.005 0.000 0.991 288 G CA 0.063 45.138 45.100 -0.043 0.000 0.689 288 G HN 1.570 nan 8.290 nan 0.000 0.522 289 A N -1.696 121.129 122.820 0.009 0.000 2.520 289 A HA 0.856 5.175 4.320 -0.001 0.000 0.298 289 A C -0.226 177.384 177.584 0.043 0.000 1.051 289 A CA 0.182 52.244 52.037 0.041 0.000 0.690 289 A CB 1.432 20.480 19.000 0.079 0.000 1.281 289 A HN 1.129 nan 8.150 nan 0.000 0.402 290 F N 1.586 121.413 119.950 -0.206 0.000 2.432 290 F HA 0.676 5.202 4.527 -0.001 0.000 0.247 290 F C 0.197 175.781 175.800 -0.360 0.000 0.972 290 F CA 0.018 57.845 58.000 -0.289 0.000 1.083 290 F CB 0.134 38.902 39.000 -0.386 0.000 1.285 290 F HN 0.466 nan 8.300 nan 0.000 0.693 291 M N 0.135 119.282 119.600 -0.755 0.000 2.591 291 M HA 0.285 4.764 4.480 -0.001 0.000 0.306 291 M C -0.229 175.843 176.300 -0.379 0.000 1.190 291 M CA -0.600 54.274 55.300 -0.709 0.000 0.889 291 M CB 2.177 34.343 32.600 -0.722 0.000 1.728 291 M HN 0.223 nan 8.290 nan 0.000 0.458 292 H N 0.055 119.100 119.070 -0.042 0.000 3.046 292 H HA 0.298 4.853 4.556 -0.001 0.000 0.262 292 H C 0.822 176.159 175.328 0.014 0.000 1.044 292 H CA 0.084 56.153 56.048 0.034 0.000 1.209 292 H CB 0.559 30.322 29.762 0.002 0.000 1.507 292 H HN 0.817 nan 8.280 nan 0.000 0.507 293 G N -0.222 108.533 108.800 -0.074 0.000 2.525 293 G HA2 0.367 4.326 3.960 -0.001 0.000 0.287 293 G HA3 0.367 4.326 3.960 -0.001 0.000 0.287 293 G C -0.950 173.856 174.900 -0.155 0.000 1.350 293 G CA -0.408 44.551 45.100 -0.235 0.000 1.039 293 G HN 0.153 nan 8.290 nan 0.000 0.513 294 F N -1.699 118.309 119.950 0.097 0.000 2.278 294 F HA -0.193 4.333 4.527 -0.001 0.000 0.475 294 F C 1.684 177.493 175.800 0.015 0.000 1.224 294 F CA -0.087 57.944 58.000 0.052 0.000 1.526 294 F CB -2.410 36.591 39.000 0.002 0.000 2.372 294 F HN 0.476 nan 8.300 nan 0.000 0.748 295 T N -0.737 113.964 114.554 0.245 0.000 2.665 295 T HA -0.270 4.080 4.350 -0.001 0.000 0.268 295 T C 1.378 176.103 174.700 0.040 0.000 1.035 295 T CA 2.240 64.442 62.100 0.171 0.000 1.151 295 T CB -0.234 68.731 68.868 0.161 0.000 0.862 295 T HN 0.531 nan 8.240 nan 0.000 0.438 296 Y N 1.236 121.619 120.300 0.138 0.000 2.470 296 Y HA 0.531 5.081 4.550 -0.001 0.000 0.284 296 Y C 1.188 177.089 175.900 0.002 0.000 1.188 296 Y CA -0.990 57.177 58.100 0.111 0.000 1.269 296 Y CB -0.361 38.103 38.460 0.006 0.000 1.094 296 Y HN 0.134 nan 8.280 nan 0.000 0.518 297 A N 0.154 122.973 122.820 -0.002 0.000 2.492 297 A HA 0.420 4.739 4.320 -0.001 0.000 0.254 297 A C 1.554 179.007 177.584 -0.219 0.000 1.091 297 A CA 0.759 52.679 52.037 -0.195 0.000 0.768 297 A CB -0.710 18.090 19.000 -0.332 0.000 1.028 297 A HN 0.880 nan 8.150 nan 0.000 0.498 298 G N 1.408 110.101 108.800 -0.179 0.000 2.179 298 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 298 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 298 G C 0.296 175.183 174.900 -0.023 0.000 0.977 298 G CA 0.566 45.595 45.100 -0.118 0.000 0.641 298 G HN 1.826 nan 8.290 nan 0.000 0.533 299 H N 2.112 121.158 119.070 -0.041 0.000 3.237 299 H HA 0.179 4.734 4.556 -0.001 0.000 0.263 299 H C -0.487 174.856 175.328 0.026 0.000 0.854 299 H CA -0.078 56.004 56.048 0.056 0.000 1.416 299 H CB 0.542 30.468 29.762 0.273 0.000 1.432 299 H HN 0.189 nan 8.280 nan 0.000 0.529 300 P HA -0.254 nan 4.420 nan 0.000 0.215 300 P C 1.574 178.648 177.300 -0.377 0.000 1.163 300 P CA 1.713 64.649 63.100 -0.273 0.000 0.894 300 P CB 0.205 31.798 31.700 -0.178 0.000 0.791 301 V N -0.603 118.922 119.914 -0.650 0.000 2.343 301 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 301 V C 2.339 178.281 176.094 -0.253 0.000 1.051 301 V CA 2.383 64.456 62.300 -0.379 0.000 1.036 301 V CB -1.458 30.235 31.823 -0.218 0.000 0.654 301 V HN 0.156 nan 8.190 nan 0.000 0.451 302 S N -0.221 115.327 115.700 -0.252 0.000 2.383 302 S HA -0.126 4.343 4.470 -0.001 0.000 0.227 302 S C 2.021 176.541 174.600 -0.133 0.000 1.026 302 S CA 1.300 59.484 58.200 -0.026 0.000 0.981 302 S CB -0.124 63.183 63.200 0.178 0.000 0.818 302 S HN 0.381 nan 8.310 nan 0.000 0.472 303 V N 2.029 121.834 119.914 -0.182 0.000 2.407 303 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 303 V C 2.614 178.455 176.094 -0.421 0.000 1.055 303 V CA 1.620 63.742 62.300 -0.298 0.000 1.049 303 V CB -1.121 30.618 31.823 -0.139 0.000 0.662 303 V HN 0.536 nan 8.190 nan 0.000 0.455 304 A N -0.086 122.575 122.820 -0.264 0.000 1.933 304 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 304 A C 2.405 179.856 177.584 -0.221 0.000 1.175 304 A CA 1.950 53.858 52.037 -0.216 0.000 0.628 304 A CB -0.628 18.282 19.000 -0.149 0.000 0.814 304 A HN 0.560 nan 8.150 nan 0.000 0.444 305 A N -0.454 122.249 122.820 -0.194 0.000 1.898 305 A HA 0.164 4.483 4.320 -0.001 0.000 0.216 305 A C 2.398 179.858 177.584 -0.207 0.000 1.181 305 A CA 1.789 53.737 52.037 -0.147 0.000 0.620 305 A CB -1.325 17.650 19.000 -0.042 0.000 0.819 305 A HN 0.696 nan 8.150 nan 0.000 0.442 306 G N -0.196 108.402 108.800 -0.336 0.000 2.418 306 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.217 306 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.217 306 G C 1.479 176.133 174.900 -0.409 0.000 1.158 306 G CA 1.222 46.060 45.100 -0.436 0.000 0.771 306 G HN 0.472 nan 8.290 nan 0.000 0.545 307 L N 0.936 121.843 121.223 -0.526 0.000 2.056 307 L HA 0.059 4.398 4.340 -0.001 0.000 0.207 307 L C 2.871 179.678 176.870 -0.105 0.000 1.078 307 L CA 2.396 57.149 54.840 -0.146 0.000 0.749 307 L CB -0.723 41.272 42.059 -0.106 0.000 0.901 307 L HN 0.226 nan 8.230 nan 0.000 0.433 308 S N -1.522 114.086 115.700 -0.155 0.000 2.368 308 S HA -0.133 4.336 4.470 -0.001 0.000 0.224 308 S C 1.983 176.486 174.600 -0.162 0.000 1.029 308 S CA 1.382 59.492 58.200 -0.149 0.000 0.988 308 S CB -0.350 62.746 63.200 -0.174 0.000 0.838 308 S HN 0.297 nan 8.310 nan 0.000 0.462 309 V N 2.009 121.822 119.914 -0.168 0.000 2.343 309 V HA -0.126 3.993 4.120 -0.001 0.000 0.247 309 V C 2.420 178.422 176.094 -0.154 0.000 1.051 309 V CA 1.791 64.001 62.300 -0.151 0.000 1.036 309 V CB -0.685 31.083 31.823 -0.091 0.000 0.654 309 V HN 0.497 nan 8.190 nan 0.000 0.451 310 L N 0.286 121.425 121.223 -0.139 0.000 2.046 310 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 310 L C 2.096 178.830 176.870 -0.228 0.000 1.077 310 L CA 2.020 56.725 54.840 -0.226 0.000 0.747 310 L CB -0.941 41.046 42.059 -0.120 0.000 0.896 310 L HN 0.297 nan 8.230 nan 0.000 0.432 311 D N -0.221 120.093 120.400 -0.144 0.000 2.123 311 D HA -0.216 4.423 4.640 -0.001 0.000 0.196 311 D C 2.303 178.530 176.300 -0.122 0.000 0.992 311 D CA 2.001 55.931 54.000 -0.118 0.000 0.833 311 D CB -0.129 40.616 40.800 -0.091 0.000 0.954 311 D HN 0.446 nan 8.370 nan 0.000 0.455 312 I N 0.297 120.789 120.570 -0.131 0.000 2.202 312 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 312 I C 2.478 178.526 176.117 -0.115 0.000 1.091 312 I CA 0.486 61.719 61.300 -0.112 0.000 1.368 312 I CB -0.158 37.771 38.000 -0.118 0.000 1.058 312 I HN -0.128 nan 8.210 nan 0.000 0.410 313 V N 0.877 120.693 119.914 -0.164 0.000 2.392 313 V HA -0.291 3.828 4.120 -0.001 0.000 0.249 313 V C 2.335 178.339 176.094 -0.150 0.000 1.059 313 V CA 2.001 64.195 62.300 -0.177 0.000 1.051 313 V CB -0.642 30.994 31.823 -0.311 0.000 0.658 313 V HN 0.465 nan 8.190 nan 0.000 0.455 314 E N -0.445 119.641 120.200 -0.191 0.000 2.076 314 E HA -0.166 4.183 4.350 -0.001 0.000 0.190 314 E C 2.419 179.000 176.600 -0.031 0.000 0.979 314 E CA 0.771 57.123 56.400 -0.079 0.000 0.807 314 E CB -0.166 29.483 29.700 -0.085 0.000 0.761 314 E HN 0.446 nan 8.360 nan 0.000 0.454 315 R N 1.404 121.874 120.500 -0.051 0.000 2.073 315 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 315 R C 1.387 177.674 176.300 -0.021 0.000 1.134 315 R CA 1.471 57.552 56.100 -0.032 0.000 0.952 315 R CB 0.096 30.371 30.300 -0.041 0.000 0.850 315 R HN 0.118 nan 8.270 nan 0.000 0.433 316 E N 0.224 120.409 120.200 -0.026 0.000 2.465 316 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 316 E C -0.494 176.105 176.600 -0.001 0.000 1.053 316 E CA 0.086 56.478 56.400 -0.014 0.000 0.869 316 E CB 0.217 29.905 29.700 -0.019 0.000 0.977 316 E HN 0.272 nan 8.360 nan 0.000 0.483 317 D N 0.841 121.246 120.400 0.008 0.000 2.704 317 D HA -0.213 4.426 4.640 -0.001 0.000 0.232 317 D C 0.450 176.770 176.300 0.033 0.000 1.183 317 D CA 0.295 54.314 54.000 0.032 0.000 0.647 317 D CB -1.074 39.742 40.800 0.027 0.000 1.013 317 D HN 0.302 nan 8.370 nan 0.000 0.415 318 L N -0.315 120.924 121.223 0.028 0.000 2.362 318 L HA -0.120 4.219 4.340 -0.001 0.000 0.219 318 L C 2.393 179.293 176.870 0.050 0.000 1.134 318 L CA 1.443 56.299 54.840 0.027 0.000 0.807 318 L CB -0.447 41.617 42.059 0.009 0.000 0.927 318 L HN 0.221 nan 8.230 nan 0.000 0.447 319 T N -0.307 114.300 114.554 0.087 0.000 2.777 319 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 319 T C 1.878 176.604 174.700 0.043 0.000 1.040 319 T CA 1.348 63.501 62.100 0.087 0.000 1.141 319 T CB -0.298 68.645 68.868 0.124 0.000 0.868 319 T HN 0.550 nan 8.240 nan 0.000 0.444 320 G N 0.946 109.768 108.800 0.037 0.000 2.403 320 G HA2 0.040 3.999 3.960 -0.001 0.000 0.216 320 G HA3 0.040 3.999 3.960 -0.001 0.000 0.216 320 G C 1.824 176.733 174.900 0.014 0.000 1.154 320 G CA 0.786 45.897 45.100 0.019 0.000 0.784 320 G HN 0.551 nan 8.290 nan 0.000 0.538 321 A N 1.348 124.178 122.820 0.018 0.000 1.902 321 A HA 0.233 4.552 4.320 -0.001 0.000 0.217 321 A C 2.812 180.403 177.584 0.011 0.000 1.181 321 A CA 2.245 54.290 52.037 0.013 0.000 0.623 321 A CB -0.818 18.189 19.000 0.012 0.000 0.818 321 A HN 0.777 nan 8.150 nan 0.000 0.443 322 A N -0.280 122.549 122.820 0.016 0.000 1.940 322 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 322 A C 2.117 179.706 177.584 0.008 0.000 1.176 322 A CA 1.860 53.905 52.037 0.014 0.000 0.631 322 A CB -0.412 18.602 19.000 0.022 0.000 0.814 322 A HN 0.562 nan 8.150 nan 0.000 0.446 323 K N -0.814 119.589 120.400 0.005 0.000 2.057 323 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 323 K C 2.162 178.761 176.600 -0.002 0.000 1.050 323 K CA 1.477 57.763 56.287 -0.003 0.000 0.935 323 K CB -0.105 32.390 32.500 -0.009 0.000 0.715 323 K HN 0.712 nan 8.250 nan 0.000 0.439 324 E N 0.696 120.897 120.200 0.001 0.000 2.028 324 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 324 E C 2.067 178.669 176.600 0.004 0.000 0.984 324 E CA 0.701 57.102 56.400 0.002 0.000 0.800 324 E CB 0.270 29.972 29.700 0.004 0.000 0.758 324 E HN 0.073 nan 8.360 nan 0.000 0.448 325 R N -0.064 120.439 120.500 0.005 0.000 2.115 325 R HA -0.051 4.288 4.340 -0.001 0.000 0.230 325 R C 2.304 178.607 176.300 0.006 0.000 1.111 325 R CA 1.063 57.167 56.100 0.006 0.000 0.976 325 R CB -0.797 29.506 30.300 0.005 0.000 0.870 325 R HN 0.304 nan 8.270 nan 0.000 0.445 326 G N 0.746 109.550 108.800 0.005 0.000 2.408 326 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 326 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 326 G C 1.586 176.489 174.900 0.005 0.000 1.150 326 G CA 0.780 45.884 45.100 0.006 0.000 0.776 326 G HN 0.401 nan 8.290 nan 0.000 0.542 327 A N 0.160 122.981 122.820 0.002 0.000 1.930 327 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 327 A C 2.254 179.841 177.584 0.005 0.000 1.175 327 A CA 1.938 53.975 52.037 0.001 0.000 0.627 327 A CB -0.442 18.556 19.000 -0.003 0.000 0.815 327 A HN 0.455 nan 8.150 nan 0.000 0.443 328 Q N -0.960 118.844 119.800 0.007 0.000 2.046 328 Q HA -0.167 4.173 4.340 -0.001 0.000 0.200 328 Q C 1.981 177.989 176.000 0.013 0.000 0.975 328 Q CA 1.640 57.449 55.803 0.010 0.000 0.836 328 Q CB -0.211 28.534 28.738 0.011 0.000 0.896 328 Q HN 0.484 nan 8.270 nan 0.000 0.428 329 L N 0.708 121.939 121.223 0.013 0.000 2.093 329 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 329 L C 2.186 179.067 176.870 0.017 0.000 1.085 329 L CA 1.292 56.142 54.840 0.016 0.000 0.755 329 L CB -0.778 41.289 42.059 0.014 0.000 0.904 329 L HN 0.370 nan 8.230 nan 0.000 0.435 330 L N -0.249 120.983 121.223 0.014 0.000 2.046 330 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 330 L C 2.486 179.366 176.870 0.016 0.000 1.077 330 L CA 2.084 56.933 54.840 0.015 0.000 0.747 330 L CB -1.101 40.964 42.059 0.010 0.000 0.896 330 L HN 0.242 nan 8.230 nan 0.000 0.432 331 A N -0.544 122.284 122.820 0.014 0.000 1.933 331 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 331 A C 2.330 179.925 177.584 0.019 0.000 1.175 331 A CA 1.529 53.574 52.037 0.014 0.000 0.628 331 A CB -1.560 17.446 19.000 0.010 0.000 0.814 331 A HN 0.540 nan 8.150 nan 0.000 0.444 332 G N -0.296 108.517 108.800 0.023 0.000 2.408 332 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.217 332 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.217 332 G C 1.522 176.446 174.900 0.040 0.000 1.150 332 G CA 0.984 46.102 45.100 0.030 0.000 0.776 332 G HN 0.443 nan 8.290 nan 0.000 0.542 333 L N -0.235 121.010 121.223 0.036 0.000 2.109 333 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 333 L C 3.105 180.004 176.870 0.047 0.000 1.086 333 L CA 0.916 55.782 54.840 0.044 0.000 0.760 333 L CB -0.388 41.691 42.059 0.033 0.000 0.910 333 L HN 0.275 nan 8.230 nan 0.000 0.437 334 Q N -0.124 119.697 119.800 0.034 0.000 2.119 334 Q HA -0.131 4.208 4.340 -0.001 0.000 0.201 334 Q C 2.452 178.470 176.000 0.030 0.000 0.972 334 Q CA 1.375 57.196 55.803 0.030 0.000 0.847 334 Q CB -0.219 28.530 28.738 0.019 0.000 0.903 334 Q HN 0.538 nan 8.270 nan 0.000 0.433 335 A N 0.967 123.804 122.820 0.029 0.000 1.930 335 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 335 A C 2.042 179.645 177.584 0.032 0.000 1.175 335 A CA 0.984 53.035 52.037 0.022 0.000 0.627 335 A CB -0.549 18.463 19.000 0.020 0.000 0.815 335 A HN 0.276 nan 8.150 nan 0.000 0.443 336 L N -0.949 120.318 121.223 0.072 0.000 2.141 336 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 336 L C 2.819 179.788 176.870 0.164 0.000 1.094 336 L CA 1.508 56.436 54.840 0.146 0.000 0.763 336 L CB -0.437 41.748 42.059 0.211 0.000 0.908 336 L HN 0.576 nan 8.230 nan 0.000 0.437 337 Q N 0.232 120.098 119.800 0.110 0.000 2.170 337 Q HA -0.218 4.121 4.340 -0.001 0.000 0.203 337 Q C 2.220 178.250 176.000 0.050 0.000 0.976 337 Q CA 1.574 57.434 55.803 0.095 0.000 0.858 337 Q CB -0.009 28.763 28.738 0.057 0.000 0.907 337 Q HN 0.534 nan 8.270 nan 0.000 0.433 338 A N 0.775 123.602 122.820 0.012 0.000 2.015 338 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 338 A C 1.999 179.537 177.584 -0.077 0.000 1.163 338 A CA 1.321 53.344 52.037 -0.023 0.000 0.646 338 A CB -0.388 18.596 19.000 -0.025 0.000 0.806 338 A HN 0.382 nan 8.150 nan 0.000 0.448 339 R N -2.066 118.349 120.500 -0.141 0.000 2.128 339 R HA 0.116 4.455 4.340 -0.001 0.000 0.211 339 R C -0.699 175.299 176.300 -0.503 0.000 1.067 339 R CA 0.452 56.329 56.100 -0.372 0.000 1.010 339 R CB 0.084 30.055 30.300 -0.548 0.000 0.922 339 R HN 0.332 nan 8.270 nan 0.000 0.457 340 F N 2.217 122.166 119.950 -0.002 0.000 2.363 340 F HA 0.397 4.924 4.527 0.000 0.000 0.366 340 F C -1.660 174.136 175.800 -0.005 0.000 1.083 340 F CA -2.872 55.126 58.000 -0.003 0.000 1.176 340 F CB 1.938 40.936 39.000 -0.003 0.000 1.432 340 F HN -0.020 nan 8.300 nan 0.000 0.482 341 P HA -0.208 nan 4.420 nan 0.000 0.226 341 P C 0.861 178.205 177.300 0.073 0.000 1.146 341 P CA 1.202 64.346 63.100 0.072 0.000 0.773 341 P CB 0.386 32.110 31.700 0.039 0.000 0.772 342 Q N -0.608 119.253 119.800 0.101 0.000 2.291 342 Q HA 0.026 4.365 4.340 -0.001 0.000 0.205 342 Q C 1.381 177.400 176.000 0.031 0.000 0.970 342 Q CA 0.821 56.657 55.803 0.056 0.000 0.876 342 Q CB -0.831 27.937 28.738 0.050 0.000 0.935 342 Q HN 0.363 nan 8.270 nan 0.000 0.455 343 M N 0.680 120.314 119.600 0.058 0.000 3.254 343 M HA 0.088 4.567 4.480 -0.001 0.000 0.257 343 M C 0.541 176.850 176.300 0.016 0.000 1.490 343 M CA 0.095 55.413 55.300 0.029 0.000 1.620 343 M CB 0.077 32.715 32.600 0.064 0.000 1.157 343 M HN 0.279 nan 8.290 nan 0.000 0.541 344 M N 0.090 119.686 119.600 -0.008 0.000 2.106 344 M HA -0.197 4.282 4.480 -0.001 0.000 0.259 344 M C 0.401 176.697 176.300 -0.008 0.000 1.068 344 M CA 1.820 57.114 55.300 -0.010 0.000 1.100 344 M CB -0.091 32.493 32.600 -0.026 0.000 1.351 344 M HN 0.519 nan 8.290 nan 0.000 0.404 345 Q N -0.614 119.174 119.800 -0.020 0.000 2.345 345 Q HA 0.554 4.893 4.340 -0.001 0.000 0.275 345 Q C -1.525 174.472 176.000 -0.004 0.000 1.063 345 Q CA -0.592 55.206 55.803 -0.008 0.000 0.819 345 Q CB 3.422 32.155 28.738 -0.008 0.000 1.356 345 Q HN -0.043 nan 8.270 nan 0.000 0.418 346 V N 2.420 122.340 119.914 0.009 0.000 2.483 346 V HA 0.561 4.680 4.120 -0.001 0.000 0.297 346 V C -0.571 175.534 176.094 0.018 0.000 1.027 346 V CA -0.570 61.739 62.300 0.014 0.000 0.855 346 V CB 1.671 33.506 31.823 0.020 0.000 0.995 346 V HN 0.647 nan 8.190 nan 0.000 0.424 347 R N 2.491 123.004 120.500 0.022 0.000 2.837 347 R HA 0.907 5.247 4.340 -0.001 0.000 0.271 347 R C -0.337 175.977 176.300 0.025 0.000 0.993 347 R CA -0.931 55.185 56.100 0.026 0.000 0.931 347 R CB 2.581 32.904 30.300 0.037 0.000 1.206 347 R HN 0.895 nan 8.270 nan 0.000 0.474 348 G N 0.168 108.982 108.800 0.024 0.000 2.716 348 G HA2 0.390 4.349 3.960 -0.001 0.000 0.299 348 G HA3 0.390 4.349 3.960 -0.001 0.000 0.299 348 G C -1.390 173.520 174.900 0.018 0.000 1.450 348 G CA -0.374 44.738 45.100 0.021 0.000 0.968 348 G HN 0.331 nan 8.290 nan 0.000 0.566 349 T N 1.410 115.977 114.554 0.022 0.000 2.985 349 T HA 0.659 5.008 4.350 -0.001 0.000 0.315 349 T C 0.945 175.653 174.700 0.014 0.000 1.001 349 T CA 0.827 62.936 62.100 0.016 0.000 1.016 349 T CB 0.813 69.709 68.868 0.047 0.000 0.993 349 T HN 2.251 nan 8.240 nan 0.000 0.454 350 G N 2.668 111.469 108.800 0.001 0.000 2.574 350 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.286 350 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.286 350 G C 0.301 175.207 174.900 0.011 0.000 1.212 350 G CA -0.054 45.049 45.100 0.006 0.000 0.979 350 G HN 0.704 nan 8.290 nan 0.000 0.557 351 L N 0.145 121.377 121.223 0.015 0.000 2.783 351 L HA 0.432 4.771 4.340 -0.001 0.000 0.236 351 L C 0.244 177.124 176.870 0.018 0.000 1.225 351 L CA -0.259 54.590 54.840 0.015 0.000 1.026 351 L CB 0.141 42.209 42.059 0.014 0.000 1.314 351 L HN 0.370 nan 8.230 nan 0.000 0.489 352 L N 1.363 122.596 121.223 0.018 0.000 2.324 352 L HA 0.543 4.883 4.340 -0.001 0.000 0.274 352 L C -0.820 176.058 176.870 0.013 0.000 1.012 352 L CA -0.301 54.547 54.840 0.014 0.000 0.859 352 L CB 0.989 43.058 42.059 0.018 0.000 1.224 352 L HN -0.069 nan 8.230 nan 0.000 0.429 353 L N 3.925 125.153 121.223 0.009 0.000 2.333 353 L HA 1.027 5.366 4.340 -0.001 0.000 0.263 353 L C 0.372 177.249 176.870 0.010 0.000 1.014 353 L CA -0.336 54.512 54.840 0.013 0.000 0.820 353 L CB 2.138 44.206 42.059 0.016 0.000 1.352 353 L HN 0.604 nan 8.230 nan 0.000 0.421 354 G N -0.241 108.571 108.800 0.019 0.000 2.696 354 G HA2 0.689 4.649 3.960 -0.001 0.000 0.295 354 G HA3 0.689 4.649 3.960 -0.001 0.000 0.295 354 G C -2.040 172.873 174.900 0.021 0.000 1.398 354 G CA -0.554 44.562 45.100 0.027 0.000 0.920 354 G HN 0.321 nan 8.290 nan 0.000 0.492 355 V N 1.076 120.996 119.914 0.009 0.000 2.482 355 V HA 0.436 4.555 4.120 -0.001 0.000 0.295 355 V C -0.230 175.815 176.094 -0.082 0.000 1.026 355 V CA -0.731 61.556 62.300 -0.021 0.000 0.856 355 V CB 1.565 33.378 31.823 -0.017 0.000 1.001 355 V HN 0.612 nan 8.190 nan 0.000 0.424 356 V N 6.768 126.605 119.914 -0.127 0.000 2.407 356 V HA 0.487 4.606 4.120 -0.001 0.000 0.278 356 V C -0.065 175.923 176.094 -0.176 0.000 1.037 356 V CA -0.291 61.841 62.300 -0.281 0.000 0.900 356 V CB 1.339 33.007 31.823 -0.258 0.000 0.983 356 V HN 0.637 nan 8.190 nan 0.000 0.459 357 L N 4.085 125.196 121.223 -0.186 0.000 2.330 357 L HA 0.937 5.276 4.340 -0.001 0.000 0.271 357 L C 0.683 177.505 176.870 -0.080 0.000 1.013 357 L CA -0.130 54.650 54.840 -0.099 0.000 0.816 357 L CB 1.906 43.918 42.059 -0.078 0.000 1.287 357 L HN 0.753 nan 8.230 nan 0.000 0.435 372 A N 0.420 123.236 122.820 -0.006 0.000 1.930 372 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 372 A C 2.147 179.737 177.584 0.010 0.000 1.175 372 A CA 2.380 54.418 52.037 0.001 0.000 0.627 372 A CB -0.985 18.032 19.000 0.027 0.000 0.815 372 A HN 0.518 nan 8.150 nan 0.000 0.443 373 S N -0.446 115.264 115.700 0.016 0.000 2.368 373 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 373 S C 2.068 176.668 174.600 0.001 0.000 1.030 373 S CA 1.443 59.652 58.200 0.016 0.000 0.999 373 S CB -0.287 62.924 63.200 0.017 0.000 0.844 373 S HN 0.619 nan 8.310 nan 0.000 0.459 374 R N 0.506 121.001 120.500 -0.008 0.000 2.092 374 R HA 0.091 4.430 4.340 -0.001 0.000 0.231 374 R C 2.161 178.446 176.300 -0.025 0.000 1.119 374 R CA 1.079 57.169 56.100 -0.016 0.000 0.970 374 R CB -0.392 29.897 30.300 -0.019 0.000 0.864 374 R HN 0.404 nan 8.270 nan 0.000 0.440 375 I N -0.245 120.306 120.570 -0.032 0.000 2.252 375 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 375 I C 2.482 178.584 176.117 -0.025 0.000 1.102 375 I CA 1.383 62.655 61.300 -0.047 0.000 1.385 375 I CB -0.619 37.343 38.000 -0.064 0.000 1.064 375 I HN 0.305 nan 8.210 nan 0.000 0.414 376 G N 0.613 109.409 108.800 -0.007 0.000 2.418 376 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 376 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 376 G C 1.869 176.770 174.900 0.002 0.000 1.158 376 G CA 0.829 45.933 45.100 0.007 0.000 0.771 376 G HN 0.484 nan 8.290 nan 0.000 0.545 377 A N 1.114 123.931 122.820 -0.006 0.000 1.898 377 A HA 0.329 4.648 4.320 -0.001 0.000 0.216 377 A C 2.793 180.373 177.584 -0.007 0.000 1.181 377 A CA 2.124 54.155 52.037 -0.009 0.000 0.620 377 A CB -0.721 18.270 19.000 -0.015 0.000 0.819 377 A HN 0.748 nan 8.150 nan 0.000 0.442 378 A N -0.245 122.568 122.820 -0.013 0.000 1.969 378 A HA 0.220 4.539 4.320 -0.001 0.000 0.218 378 A C 2.440 180.020 177.584 -0.006 0.000 1.169 378 A CA 1.862 53.891 52.037 -0.014 0.000 0.635 378 A CB -0.826 18.157 19.000 -0.028 0.000 0.810 378 A HN 0.968 nan 8.150 nan 0.000 0.445 379 A N -0.537 122.282 122.820 -0.002 0.000 1.898 379 A HA 0.029 4.349 4.320 -0.001 0.000 0.216 379 A C 2.081 179.685 177.584 0.035 0.000 1.181 379 A CA 1.587 53.631 52.037 0.011 0.000 0.620 379 A CB -0.551 18.456 19.000 0.012 0.000 0.819 379 A HN 0.612 nan 8.150 nan 0.000 0.442 380 L N 0.095 121.342 121.223 0.040 0.000 2.083 380 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 380 L C 2.231 179.150 176.870 0.080 0.000 1.083 380 L CA 2.485 57.372 54.840 0.079 0.000 0.752 380 L CB -0.532 41.558 42.059 0.052 0.000 0.899 380 L HN 0.452 nan 8.230 nan 0.000 0.433 381 K N -0.695 119.725 120.400 0.035 0.000 2.209 381 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 381 K C 1.985 178.583 176.600 -0.003 0.000 1.048 381 K CA 1.231 57.526 56.287 0.014 0.000 0.940 381 K CB -0.009 32.491 32.500 -0.000 0.000 0.729 381 K HN 0.312 nan 8.250 nan 0.000 0.451 382 R N -1.174 119.329 120.500 0.004 0.000 2.310 382 R HA 0.057 4.396 4.340 -0.001 0.000 0.202 382 R C 0.651 176.943 176.300 -0.013 0.000 0.933 382 R CA 0.580 56.676 56.100 -0.007 0.000 1.054 382 R CB 0.588 30.890 30.300 0.004 0.000 0.985 382 R HN 0.445 nan 8.270 nan 0.000 0.489 383 G N 1.127 109.931 108.800 0.006 0.000 2.134 383 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.209 383 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.209 383 G C -0.523 174.448 174.900 0.119 0.000 0.993 383 G CA -0.334 44.766 45.100 -0.000 0.000 0.669 383 G HN 0.186 nan 8.290 nan 0.000 0.519 384 L N 1.963 123.254 121.223 0.114 0.000 2.298 384 L HA 0.728 5.068 4.340 -0.001 0.000 0.284 384 L C 0.101 177.026 176.870 0.092 0.000 1.013 384 L CA -1.380 53.519 54.840 0.097 0.000 0.824 384 L CB 0.756 42.849 42.059 0.058 0.000 1.221 384 L HN 0.068 nan 8.230 nan 0.000 0.418 385 I N 4.331 124.949 120.570 0.079 0.000 2.441 385 I HA 0.333 4.502 4.170 -0.001 0.000 0.287 385 I C 0.689 176.826 176.117 0.033 0.000 1.049 385 I CA 0.088 61.407 61.300 0.031 0.000 1.381 385 I CB 0.901 38.895 38.000 -0.010 0.000 1.409 385 I HN 0.771 nan 8.210 nan 0.000 0.523 386 T N 3.145 117.718 114.554 0.031 0.000 2.907 386 T HA 0.450 4.799 4.350 -0.001 0.000 0.290 386 T C -0.081 174.667 174.700 0.081 0.000 1.066 386 T CA -0.671 61.468 62.100 0.065 0.000 1.012 386 T CB 1.546 70.453 68.868 0.064 0.000 1.184 386 T HN 0.342 nan 8.240 nan 0.000 0.522 400 H N -0.034 119.039 119.070 0.005 0.000 2.572 400 H HA 0.742 5.297 4.556 -0.001 0.000 0.359 400 H C -1.404 173.925 175.328 0.002 0.000 1.134 400 H CA -0.864 55.184 56.048 -0.001 0.000 1.187 400 H CB 2.008 31.765 29.762 -0.009 0.000 1.597 400 H HN 0.055 nan 8.280 nan 0.000 0.524 401 L N 3.340 124.614 121.223 0.086 0.000 2.349 401 L HA 0.394 4.733 4.340 -0.001 0.000 0.278 401 L C -1.647 175.251 176.870 0.046 0.000 0.996 401 L CA -0.752 54.124 54.840 0.060 0.000 0.825 401 L CB 1.165 43.238 42.059 0.023 0.000 1.243 401 L HN 0.515 nan 8.230 nan 0.000 0.412 402 L N 5.919 127.163 121.223 0.034 0.000 2.282 402 L HA 0.650 4.989 4.340 -0.001 0.000 0.288 402 L C -1.305 175.584 176.870 0.032 0.000 1.033 402 L CA 0.007 54.830 54.840 -0.028 0.000 0.807 402 L CB 1.122 43.040 42.059 -0.235 0.000 1.209 402 L HN 0.556 nan 8.230 nan 0.000 0.423 403 L N 4.648 125.884 121.223 0.022 0.000 2.354 403 L HA 0.885 5.224 4.340 -0.001 0.000 0.269 403 L C 0.065 176.957 176.870 0.036 0.000 1.005 403 L CA -0.641 54.224 54.840 0.043 0.000 0.819 403 L CB 2.158 44.236 42.059 0.031 0.000 1.311 403 L HN 0.758 nan 8.230 nan 0.000 0.423 404 G N 2.205 111.034 108.800 0.049 0.000 3.747 404 G HA2 0.256 4.216 3.960 -0.001 0.000 0.289 404 G HA3 0.256 4.216 3.960 -0.001 0.000 0.289 404 G C -3.164 171.757 174.900 0.035 0.000 3.650 404 G CA -0.320 44.804 45.100 0.040 0.000 0.560 404 G HN 0.226 nan 8.290 nan 0.000 0.267 405 P HA 0.377 nan 4.420 nan 0.000 0.277 405 P C -2.807 174.483 177.300 -0.017 0.000 1.271 405 P CA -1.627 61.468 63.100 -0.008 0.000 0.795 405 P CB 0.757 32.441 31.700 -0.027 0.000 1.101 406 P HA 0.018 nan 4.420 nan 0.000 0.265 406 P C 0.964 178.247 177.300 -0.029 0.000 1.187 406 P CA 0.167 63.237 63.100 -0.049 0.000 0.766 406 P CB 0.055 31.706 31.700 -0.082 0.000 0.820 407 L N 2.595 123.808 121.223 -0.017 0.000 2.353 407 L HA -0.140 4.199 4.340 -0.001 0.000 0.220 407 L C 1.807 178.673 176.870 -0.007 0.000 1.133 407 L CA 1.805 56.643 54.840 -0.004 0.000 0.798 407 L CB -1.604 40.458 42.059 0.006 0.000 0.922 407 L HN 0.365 nan 8.230 nan 0.000 0.445 408 S N -1.837 113.854 115.700 -0.015 0.000 2.631 408 S HA 0.126 4.596 4.470 -0.001 0.000 0.217 408 S C 0.892 175.486 174.600 -0.010 0.000 0.958 408 S CA -0.467 57.727 58.200 -0.010 0.000 0.920 408 S CB -0.634 62.561 63.200 -0.009 0.000 0.776 408 S HN 0.301 nan 8.310 nan 0.000 0.517 409 I N 3.713 124.270 120.570 -0.022 0.000 2.752 409 I HA 0.076 4.245 4.170 -0.001 0.000 0.287 409 I C 0.774 176.888 176.117 -0.006 0.000 1.188 409 I CA 0.066 61.349 61.300 -0.029 0.000 1.427 409 I CB 0.971 38.946 38.000 -0.043 0.000 1.365 409 I HN 0.369 nan 8.210 nan 0.000 0.585 410 T N 3.711 118.268 114.554 0.005 0.000 2.881 410 T HA 0.480 4.829 4.350 -0.001 0.000 0.278 410 T C 1.042 175.754 174.700 0.021 0.000 0.982 410 T CA -0.196 61.916 62.100 0.021 0.000 0.989 410 T CB 1.638 70.531 68.868 0.040 0.000 1.058 410 T HN 0.714 nan 8.240 nan 0.000 0.529 411 A N 0.986 123.820 122.820 0.023 0.000 1.902 411 A HA 0.172 4.491 4.320 -0.001 0.000 0.217 411 A C 2.619 180.221 177.584 0.031 0.000 1.181 411 A CA 1.845 53.896 52.037 0.023 0.000 0.623 411 A CB -1.550 17.463 19.000 0.021 0.000 0.818 411 A HN 1.254 nan 8.150 nan 0.000 0.443 412 A N -0.176 122.669 122.820 0.040 0.000 1.933 412 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 412 A C 1.884 179.507 177.584 0.064 0.000 1.175 412 A CA 1.610 53.679 52.037 0.052 0.000 0.628 412 A CB -0.477 18.560 19.000 0.061 0.000 0.814 412 A HN 0.649 nan 8.150 nan 0.000 0.444 413 E N -0.430 119.807 120.200 0.062 0.000 2.208 413 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 413 E C 1.867 178.482 176.600 0.024 0.000 0.988 413 E CA 0.923 57.356 56.400 0.056 0.000 0.828 413 E CB -0.168 29.536 29.700 0.007 0.000 0.763 413 E HN 0.402 nan 8.360 nan 0.000 0.478 414 V N 1.983 121.908 119.914 0.018 0.000 2.358 414 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 414 V C 1.652 177.762 176.094 0.027 0.000 1.047 414 V CA 1.870 64.179 62.300 0.014 0.000 1.035 414 V CB -0.349 31.482 31.823 0.013 0.000 0.658 414 V HN 0.209 nan 8.190 nan 0.000 0.452 415 D N 0.630 121.050 120.400 0.034 0.000 2.144 415 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 415 D C 2.187 178.515 176.300 0.047 0.000 0.984 415 D CA 1.586 55.609 54.000 0.038 0.000 0.834 415 D CB -0.489 40.334 40.800 0.037 0.000 0.955 415 D HN 0.485 nan 8.370 nan 0.000 0.465 416 G N 1.037 109.873 108.800 0.059 0.000 2.408 416 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 416 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 416 G C 1.687 176.626 174.900 0.065 0.000 1.150 416 G CA 0.266 45.412 45.100 0.075 0.000 0.776 416 G HN 0.288 nan 8.290 nan 0.000 0.542 417 L N -0.063 121.189 121.223 0.047 0.000 2.046 417 L HA 0.046 4.385 4.340 -0.001 0.000 0.208 417 L C 2.782 179.674 176.870 0.036 0.000 1.077 417 L CA 0.994 55.855 54.840 0.034 0.000 0.747 417 L CB -0.151 41.916 42.059 0.013 0.000 0.896 417 L HN 0.195 nan 8.230 nan 0.000 0.432 418 L N -0.338 120.907 121.223 0.037 0.000 2.083 418 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 418 L C 2.796 179.695 176.870 0.048 0.000 1.083 418 L CA 1.069 55.934 54.840 0.041 0.000 0.752 418 L CB -0.736 41.348 42.059 0.041 0.000 0.899 418 L HN 0.350 nan 8.230 nan 0.000 0.433 419 A N 0.013 122.862 122.820 0.048 0.000 1.898 419 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 419 A C 2.236 179.848 177.584 0.046 0.000 1.181 419 A CA 1.254 53.320 52.037 0.049 0.000 0.620 419 A CB -0.573 18.454 19.000 0.046 0.000 0.819 419 A HN 0.345 nan 8.150 nan 0.000 0.442 420 L N -1.154 120.095 121.223 0.042 0.000 2.056 420 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 420 L C 2.544 179.428 176.870 0.024 0.000 1.078 420 L CA 1.071 55.932 54.840 0.035 0.000 0.749 420 L CB -0.529 41.555 42.059 0.042 0.000 0.901 420 L HN 0.442 nan 8.230 nan 0.000 0.433 421 L N 0.294 121.531 121.223 0.023 0.000 2.046 421 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 421 L C 2.655 179.520 176.870 -0.008 0.000 1.077 421 L CA 1.953 56.796 54.840 0.004 0.000 0.747 421 L CB -0.694 41.371 42.059 0.011 0.000 0.896 421 L HN 0.149 nan 8.230 nan 0.000 0.432 422 A N -0.538 122.306 122.820 0.040 0.000 1.908 422 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 422 A C 2.342 179.965 177.584 0.066 0.000 1.181 422 A CA 1.693 53.788 52.037 0.097 0.000 0.627 422 A CB -1.602 17.481 19.000 0.139 0.000 0.818 422 A HN 0.536 nan 8.150 nan 0.000 0.445 423 G N -0.718 108.107 108.800 0.042 0.000 2.418 423 G HA2 0.032 3.991 3.960 -0.001 0.000 0.217 423 G HA3 0.032 3.991 3.960 -0.001 0.000 0.217 423 G C 1.727 176.621 174.900 -0.010 0.000 1.158 423 G CA 1.375 46.493 45.100 0.030 0.000 0.771 423 G HN 0.806 nan 8.290 nan 0.000 0.545 424 A N 0.506 123.305 122.820 -0.035 0.000 1.930 424 A HA 0.135 4.454 4.320 -0.001 0.000 0.217 424 A C 2.427 179.931 177.584 -0.134 0.000 1.175 424 A CA 1.145 53.145 52.037 -0.062 0.000 0.627 424 A CB -0.361 18.610 19.000 -0.049 0.000 0.815 424 A HN 0.351 nan 8.150 nan 0.000 0.443 425 L N -0.923 120.160 121.223 -0.234 0.000 2.046 425 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 425 L C 2.662 179.225 176.870 -0.511 0.000 1.077 425 L CA 1.755 56.276 54.840 -0.531 0.000 0.747 425 L CB -0.447 41.044 42.059 -0.947 0.000 0.896 425 L HN 0.463 nan 8.230 nan 0.000 0.432 426 E N 0.461 120.541 120.200 -0.200 0.000 2.110 426 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 426 E C 1.713 178.326 176.600 0.023 0.000 0.988 426 E CA 1.441 57.893 56.400 0.086 0.000 0.804 426 E CB -0.072 29.745 29.700 0.195 0.000 0.745 426 E HN 0.359 nan 8.360 nan 0.000 0.458 427 D N -0.532 119.855 120.400 -0.021 0.000 2.123 427 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 427 D C 1.901 178.185 176.300 -0.026 0.000 0.992 427 D CA 1.543 55.533 54.000 -0.015 0.000 0.833 427 D CB -0.053 40.733 40.800 -0.022 0.000 0.954 427 D HN 0.186 nan 8.370 nan 0.000 0.455 428 V N 0.373 120.248 119.914 -0.064 0.000 2.599 428 V HA 0.028 4.147 4.120 -0.001 0.000 0.245 428 V C 1.447 177.512 176.094 -0.047 0.000 1.046 428 V CA 0.599 62.863 62.300 -0.060 0.000 1.065 428 V CB 0.051 31.824 31.823 -0.083 0.000 0.703 428 V HN 0.025 nan 8.190 nan 0.000 0.464 429 L N 0.000 121.181 121.223 -0.071 0.000 2.949 429 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 429 L CA 0.000 54.848 54.840 0.014 0.000 0.813 429 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502