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 3lp4_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.331 176.300 0.051 0.000 0.893 6 R CA 0.000 56.200 56.100 0.166 0.000 0.921 6 R CB 0.000 30.413 30.300 0.189 0.000 0.687 7 T N 1.945 116.523 114.554 0.039 0.000 2.723 7 T HA 0.557 4.901 4.350 -0.010 0.000 0.297 7 T C -0.070 174.609 174.700 -0.034 0.000 0.925 7 T CA -0.164 61.934 62.100 -0.004 0.000 1.030 7 T CB -0.354 68.527 68.868 0.022 0.000 0.905 7 T HN 0.235 nan 8.240 nan 0.000 0.502 8 I N 1.751 122.248 120.570 -0.122 0.000 2.566 8 I HA 0.638 4.802 4.170 -0.010 0.000 0.303 8 I C 0.902 176.985 176.117 -0.057 0.000 0.983 8 I CA -0.938 60.254 61.300 -0.179 0.000 1.235 8 I CB 1.549 39.277 38.000 -0.453 0.000 1.386 8 I HN 0.642 nan 8.210 nan 0.000 0.494 9 G N 6.035 114.806 108.800 -0.049 0.000 3.164 9 G HA2 0.572 4.527 3.960 -0.010 0.000 0.312 9 G HA3 0.572 4.527 3.960 -0.010 0.000 0.312 9 G C -0.587 174.284 174.900 -0.048 0.000 1.530 9 G CA -0.347 44.756 45.100 0.005 0.000 1.079 9 G HN 0.435 nan 8.290 nan 0.000 0.527 10 I N 3.116 123.724 120.570 0.063 0.000 2.496 10 I HA 0.342 4.506 4.170 -0.010 0.000 0.285 10 I C 0.264 176.430 176.117 0.081 0.000 1.080 10 I CA -0.237 61.089 61.300 0.043 0.000 1.404 10 I CB 1.131 39.151 38.000 0.033 0.000 1.403 10 I HN 0.381 nan 8.210 nan 0.000 0.539 11 I N 2.832 123.420 120.570 0.031 0.000 2.512 11 I HA 0.583 4.747 4.170 -0.010 0.000 0.287 11 I C 0.027 176.178 176.117 0.057 0.000 1.069 11 I CA -0.722 60.603 61.300 0.042 0.000 1.056 11 I CB 1.686 39.674 38.000 -0.021 0.000 1.229 11 I HN 0.530 nan 8.210 nan 0.000 0.429 12 G N 4.098 112.936 108.800 0.063 0.000 2.390 12 G HA2 0.600 4.555 3.960 -0.010 0.000 0.270 12 G HA3 0.600 4.555 3.960 -0.010 0.000 0.270 12 G C -0.206 174.778 174.900 0.140 0.000 1.211 12 G CA -0.507 44.644 45.100 0.086 0.000 0.842 12 G HN 0.996 nan 8.290 nan 0.000 0.519 13 A N 4.532 127.488 122.820 0.227 0.000 3.105 13 A HA 0.611 4.925 4.320 -0.010 0.000 0.336 13 A C -2.256 175.605 177.584 0.462 0.000 1.042 13 A CA -1.273 51.039 52.037 0.458 0.000 0.851 13 A CB 1.134 20.347 19.000 0.354 0.000 1.068 13 A HN 0.474 nan 8.150 nan 0.000 0.477 14 P HA 0.182 nan 4.420 nan 0.000 0.249 14 P C -0.973 176.532 177.300 0.342 0.000 1.737 14 P CA 0.404 63.708 63.100 0.339 0.000 1.128 14 P CB -0.472 31.392 31.700 0.273 0.000 1.942 15 F N 2.406 122.323 119.950 -0.054 0.000 2.551 15 F HA 0.425 4.946 4.527 -0.009 0.000 0.316 15 F C 0.864 176.595 175.800 -0.115 0.000 1.089 15 F CA -0.509 57.337 58.000 -0.257 0.000 0.915 15 F CB 2.310 40.933 39.000 -0.629 0.000 1.186 15 F HN 0.103 nan 8.300 nan 0.000 0.456 16 S N 2.156 117.336 115.700 -0.867 0.000 2.684 16 S HA 0.158 4.622 4.470 -0.010 0.000 0.268 16 S C 0.906 175.077 174.600 -0.714 0.000 1.075 16 S CA -0.351 57.506 58.200 -0.570 0.000 1.184 16 S CB -0.045 62.971 63.200 -0.308 0.000 1.129 16 S HN 0.529 nan 8.310 nan 0.000 0.630 17 K N 1.926 121.565 120.400 -1.269 0.000 2.633 17 K HA 0.137 4.451 4.320 -0.010 0.000 0.193 17 K C 1.500 177.921 176.600 -0.299 0.000 1.033 17 K CA 0.790 56.658 56.287 -0.697 0.000 0.980 17 K CB -0.670 31.517 32.500 -0.522 0.000 0.800 17 K HN 0.612 nan 8.250 nan 0.000 0.493 18 G N 0.796 109.447 108.800 -0.248 0.000 2.880 18 G HA2 -0.072 3.882 3.960 -0.010 0.000 0.209 18 G HA3 -0.072 3.882 3.960 -0.010 0.000 0.209 18 G C 0.362 175.132 174.900 -0.216 0.000 1.157 18 G CA 0.148 45.253 45.100 0.010 0.000 0.779 18 G HN 0.380 nan 8.290 nan 0.000 0.539 19 Q N -2.141 117.446 119.800 -0.356 0.000 2.648 19 Q HA 0.513 4.847 4.340 -0.010 0.000 0.300 19 Q C -2.679 173.163 176.000 -0.263 0.000 0.954 19 Q CA -1.436 54.079 55.803 -0.480 0.000 0.757 19 Q CB 1.093 29.227 28.738 -1.006 0.000 1.482 19 Q HN -0.128 nan 8.270 nan 0.000 0.437 20 P HA -0.024 nan 4.420 nan 0.000 0.214 20 P C -0.700 176.545 177.300 -0.091 0.000 1.162 20 P CA 0.939 63.975 63.100 -0.108 0.000 0.874 20 P CB 0.176 31.838 31.700 -0.063 0.000 0.784 21 R N 0.205 120.659 120.500 -0.077 0.000 2.351 21 R HA 0.273 4.608 4.340 -0.010 0.000 0.318 21 R C 1.690 177.950 176.300 -0.066 0.000 1.055 21 R CA 0.325 56.395 56.100 -0.050 0.000 0.968 21 R CB -0.320 29.969 30.300 -0.018 0.000 0.974 21 R HN 0.133 nan 8.270 nan 0.000 0.439 22 G N 2.429 111.193 108.800 -0.061 0.000 2.408 22 G HA2 -0.212 3.742 3.960 -0.010 0.000 0.217 22 G HA3 -0.212 3.742 3.960 -0.010 0.000 0.217 22 G C 1.394 176.266 174.900 -0.047 0.000 1.150 22 G CA 0.463 45.522 45.100 -0.069 0.000 0.776 22 G HN 0.732 nan 8.290 nan 0.000 0.542 23 G N 0.173 108.959 108.800 -0.022 0.000 2.601 23 G HA2 -0.082 3.872 3.960 -0.010 0.000 0.214 23 G HA3 -0.082 3.872 3.960 -0.010 0.000 0.214 23 G C 1.482 176.383 174.900 0.002 0.000 1.132 23 G CA 0.762 45.859 45.100 -0.005 0.000 0.761 23 G HN 0.386 nan 8.290 nan 0.000 0.550 24 V N 0.593 120.501 119.914 -0.009 0.000 2.871 24 V HA -0.027 4.087 4.120 -0.010 0.000 0.256 24 V C 2.314 178.419 176.094 0.018 0.000 1.082 24 V CA 2.011 64.315 62.300 0.008 0.000 1.105 24 V CB -0.058 31.767 31.823 0.004 0.000 0.713 24 V HN 0.584 nan 8.190 nan 0.000 0.473 25 E N -0.325 119.877 120.200 0.003 0.000 2.516 25 E HA -0.082 4.263 4.350 -0.010 0.000 0.199 25 E C 1.590 178.227 176.600 0.062 0.000 1.069 25 E CA 0.461 56.885 56.400 0.041 0.000 0.876 25 E CB -0.218 29.499 29.700 0.028 0.000 0.843 25 E HN 0.491 nan 8.360 nan 0.000 0.530 26 E N 0.366 120.592 120.200 0.043 0.000 2.447 26 E HA 0.101 4.446 4.350 -0.010 0.000 0.195 26 E C 1.956 178.583 176.600 0.044 0.000 1.028 26 E CA 0.629 57.054 56.400 0.042 0.000 0.876 26 E CB -0.193 29.525 29.700 0.029 0.000 0.885 26 E HN 0.395 nan 8.360 nan 0.000 0.500 27 G N 2.926 111.755 108.800 0.048 0.000 2.649 27 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.220 27 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.220 27 G C -0.824 174.103 174.900 0.045 0.000 1.189 27 G CA 1.005 46.131 45.100 0.045 0.000 0.777 27 G HN 0.307 nan 8.290 nan 0.000 0.602 28 P HA -0.094 nan 4.420 nan 0.000 0.215 28 P C 2.132 179.456 177.300 0.040 0.000 1.157 28 P CA 2.221 65.355 63.100 0.055 0.000 0.874 28 P CB -0.364 31.382 31.700 0.076 0.000 0.790 29 T N -0.213 114.366 114.554 0.040 0.000 2.652 29 T HA -0.158 4.186 4.350 -0.010 0.000 0.267 29 T C 1.806 176.520 174.700 0.023 0.000 1.039 29 T CA 2.187 64.305 62.100 0.030 0.000 1.153 29 T CB -1.296 67.590 68.868 0.030 0.000 0.863 29 T HN 0.044 nan 8.240 nan 0.000 0.428 30 V N 0.161 120.089 119.914 0.024 0.000 2.548 30 V HA 0.049 4.163 4.120 -0.010 0.000 0.249 30 V C 2.326 178.431 176.094 0.018 0.000 1.055 30 V CA 1.220 63.532 62.300 0.020 0.000 1.065 30 V CB -1.187 30.649 31.823 0.022 0.000 0.681 30 V HN 0.401 nan 8.190 nan 0.000 0.462 31 L N -0.473 120.762 121.223 0.019 0.000 2.141 31 L HA -0.024 4.311 4.340 -0.010 0.000 0.209 31 L C 3.092 179.968 176.870 0.011 0.000 1.094 31 L CA 1.578 56.426 54.840 0.013 0.000 0.763 31 L CB -0.497 41.570 42.059 0.013 0.000 0.908 31 L HN 0.224 nan 8.230 nan 0.000 0.437 32 R N -0.068 120.440 120.500 0.013 0.000 2.119 32 R HA -0.072 4.262 4.340 -0.010 0.000 0.222 32 R C 2.201 178.505 176.300 0.007 0.000 1.088 32 R CA 0.733 56.838 56.100 0.009 0.000 0.984 32 R CB -0.049 30.258 30.300 0.011 0.000 0.884 32 R HN 0.312 nan 8.270 nan 0.000 0.447 33 K N 0.434 120.840 120.400 0.009 0.000 2.211 33 K HA -0.024 4.290 4.320 -0.010 0.000 0.203 33 K C 1.795 178.399 176.600 0.007 0.000 1.050 33 K CA 1.079 57.370 56.287 0.008 0.000 0.945 33 K CB 0.032 32.538 32.500 0.010 0.000 0.732 33 K HN 0.088 nan 8.250 nan 0.000 0.451 34 A N 0.662 123.487 122.820 0.008 0.000 2.239 34 A HA 0.082 4.396 4.320 -0.010 0.000 0.209 34 A C 1.180 178.767 177.584 0.004 0.000 1.171 34 A CA 0.941 52.982 52.037 0.008 0.000 0.768 34 A CB -0.472 18.534 19.000 0.010 0.000 0.790 34 A HN 0.411 nan 8.150 nan 0.000 0.478 35 G N -1.250 107.551 108.800 0.002 0.000 2.212 35 G HA2 -0.213 3.742 3.960 -0.010 0.000 0.255 35 G HA3 -0.213 3.742 3.960 -0.010 0.000 0.255 35 G C 0.550 175.447 174.900 -0.005 0.000 1.062 35 G CA 0.440 45.539 45.100 -0.002 0.000 0.815 35 G HN 0.856 nan 8.290 nan 0.000 0.497 36 L N -0.210 121.010 121.223 -0.005 0.000 2.012 36 L HA 0.099 4.433 4.340 -0.010 0.000 0.210 36 L C 2.765 179.623 176.870 -0.020 0.000 1.073 36 L CA 2.664 57.499 54.840 -0.008 0.000 0.748 36 L CB -0.493 41.564 42.059 -0.003 0.000 0.891 36 L HN 0.451 nan 8.230 nan 0.000 0.431 37 L N -0.676 120.534 121.223 -0.023 0.000 1.989 37 L HA -0.259 4.076 4.340 -0.010 0.000 0.211 37 L C 2.566 179.414 176.870 -0.036 0.000 1.071 37 L CA 1.607 56.426 54.840 -0.035 0.000 0.749 37 L CB -0.718 41.324 42.059 -0.028 0.000 0.890 37 L HN 0.242 nan 8.230 nan 0.000 0.431 38 E N 0.010 120.195 120.200 -0.025 0.000 2.070 38 E HA -0.212 4.132 4.350 -0.010 0.000 0.197 38 E C 2.132 178.718 176.600 -0.022 0.000 1.004 38 E CA 1.083 57.470 56.400 -0.021 0.000 0.805 38 E CB -0.205 29.486 29.700 -0.014 0.000 0.744 38 E HN 0.237 nan 8.360 nan 0.000 0.451 39 K N 0.433 120.822 120.400 -0.019 0.000 2.032 39 K HA -0.101 4.213 4.320 -0.010 0.000 0.209 39 K C 2.301 178.885 176.600 -0.027 0.000 1.048 39 K CA 1.000 57.277 56.287 -0.017 0.000 0.927 39 K CB -0.731 31.762 32.500 -0.011 0.000 0.712 39 K HN 0.213 nan 8.250 nan 0.000 0.441 40 L N 1.121 122.318 121.223 -0.042 0.000 1.989 40 L HA -0.211 4.123 4.340 -0.010 0.000 0.211 40 L C 2.500 179.328 176.870 -0.071 0.000 1.071 40 L CA 1.525 56.320 54.840 -0.075 0.000 0.749 40 L CB -0.462 41.510 42.059 -0.145 0.000 0.890 40 L HN 0.208 nan 8.230 nan 0.000 0.431 41 K N 0.146 120.508 120.400 -0.063 0.000 2.160 41 K HA -0.205 4.109 4.320 -0.010 0.000 0.206 41 K C 1.516 178.098 176.600 -0.030 0.000 1.047 41 K CA 1.247 57.505 56.287 -0.048 0.000 0.930 41 K CB -0.164 32.313 32.500 -0.039 0.000 0.720 41 K HN 0.392 nan 8.250 nan 0.000 0.450 42 E N 0.766 120.952 120.200 -0.025 0.000 2.482 42 E HA -0.087 4.258 4.350 -0.010 0.000 0.200 42 E C 0.141 176.734 176.600 -0.011 0.000 1.147 42 E CA 0.429 56.822 56.400 -0.012 0.000 0.912 42 E CB 0.106 29.800 29.700 -0.009 0.000 0.938 42 E HN 0.347 nan 8.360 nan 0.000 0.519 43 Q N -0.649 119.140 119.800 -0.018 0.000 3.019 43 Q HA 0.125 4.459 4.340 -0.010 0.000 0.337 43 Q C -0.444 175.551 176.000 -0.009 0.000 0.900 43 Q CA -0.758 55.036 55.803 -0.015 0.000 0.800 43 Q CB 0.598 29.320 28.738 -0.027 0.000 1.437 43 Q HN 0.010 nan 8.270 nan 0.000 0.505 44 E N -0.302 119.899 120.200 0.003 0.000 2.528 44 E HA 0.162 4.506 4.350 -0.010 0.000 0.237 44 E C -0.956 175.650 176.600 0.010 0.000 1.408 44 E CA -0.026 56.385 56.400 0.018 0.000 1.571 44 E CB -0.579 29.149 29.700 0.047 0.000 1.395 44 E HN 0.275 nan 8.360 nan 0.000 0.438 45 C N 1.400 120.684 119.300 -0.027 0.000 2.298 45 C HA 0.361 4.815 4.460 -0.010 0.000 0.323 45 C C -0.256 174.691 174.990 -0.072 0.000 1.284 45 C CA -1.270 57.703 59.018 -0.074 0.000 1.577 45 C CB 0.371 28.020 27.740 -0.152 0.000 2.249 45 C HN 0.456 nan 8.230 nan 0.000 0.497 46 D N 2.972 123.334 120.400 -0.064 0.000 2.441 46 D HA 0.274 4.909 4.640 -0.010 0.000 0.221 46 D C -0.491 175.769 176.300 -0.067 0.000 1.156 46 D CA 0.196 54.168 54.000 -0.047 0.000 0.896 46 D CB 0.953 41.740 40.800 -0.021 0.000 1.028 46 D HN 0.351 nan 8.370 nan 0.000 0.509 47 V N 4.918 124.788 119.914 -0.074 0.000 2.407 47 V HA 0.330 4.444 4.120 -0.010 0.000 0.278 47 V C 0.357 176.428 176.094 -0.037 0.000 1.037 47 V CA -0.561 61.693 62.300 -0.077 0.000 0.900 47 V CB 1.575 33.337 31.823 -0.101 0.000 0.983 47 V HN 0.277 nan 8.190 nan 0.000 0.459 48 K N 2.960 123.363 120.400 0.005 0.000 2.604 48 K HA 0.346 4.660 4.320 -0.010 0.000 0.247 48 K C -1.004 175.647 176.600 0.085 0.000 0.956 48 K CA -0.609 55.682 56.287 0.006 0.000 0.896 48 K CB 1.939 34.444 32.500 0.007 0.000 1.131 48 K HN 0.775 nan 8.250 nan 0.000 0.440 49 D N 1.610 122.021 120.400 0.018 0.000 2.325 49 D HA 0.048 4.683 4.640 -0.010 0.000 0.251 49 D C -0.003 176.326 176.300 0.048 0.000 1.196 49 D CA -0.112 53.934 54.000 0.075 0.000 0.866 49 D CB 0.459 41.271 40.800 0.019 0.000 1.101 49 D HN 0.299 nan 8.370 nan 0.000 0.476 50 Y N 3.279 123.557 120.300 -0.036 0.000 2.465 50 Y HA 0.277 4.823 4.550 -0.006 0.000 0.311 50 Y C 1.723 177.597 175.900 -0.044 0.000 1.204 50 Y CA 0.407 58.484 58.100 -0.038 0.000 1.272 50 Y CB -0.321 38.118 38.460 -0.036 0.000 1.083 50 Y HN 0.689 nan 8.280 nan 0.000 0.508 51 G N 0.208 109.049 108.800 0.069 0.000 2.697 51 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.240 51 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.240 51 G C -0.947 173.966 174.900 0.022 0.000 1.346 51 G CA -0.525 44.588 45.100 0.022 0.000 0.887 51 G HN 0.186 nan 8.290 nan 0.000 0.569 52 D N 0.356 120.751 120.400 -0.009 0.000 2.198 52 D HA 0.493 5.127 4.640 -0.010 0.000 0.245 52 D C 0.937 177.165 176.300 -0.119 0.000 1.079 52 D CA -0.308 53.677 54.000 -0.026 0.000 0.854 52 D CB 1.345 42.145 40.800 -0.001 0.000 1.148 52 D HN 0.479 nan 8.370 nan 0.000 0.456 53 L N 3.649 124.736 121.223 -0.227 0.000 2.456 53 L HA 0.164 4.499 4.340 -0.010 0.000 0.272 53 L C -1.782 174.693 176.870 -0.659 0.000 1.189 53 L CA -1.201 53.343 54.840 -0.492 0.000 0.846 53 L CB 0.225 41.829 42.059 -0.759 0.000 1.111 53 L HN 0.132 nan 8.230 nan 0.000 0.475 54 P HA 0.166 nan 4.420 nan 0.000 0.291 54 P C -0.954 176.133 177.300 -0.355 0.000 1.378 54 P CA -0.340 62.567 63.100 -0.321 0.000 0.853 54 P CB 0.359 31.955 31.700 -0.172 0.000 1.002 55 F N 2.594 122.562 119.950 0.029 0.000 2.541 55 F HA 0.370 4.893 4.527 -0.008 0.000 0.351 55 F C 1.439 177.270 175.800 0.053 0.000 1.209 55 F CA -0.789 57.236 58.000 0.042 0.000 1.277 55 F CB -0.352 38.728 39.000 0.133 0.000 1.632 55 F HN 0.327 nan 8.300 nan 0.000 0.619 56 A N 1.301 124.209 122.820 0.146 0.000 2.587 56 A HA -0.074 4.240 4.320 -0.010 0.000 0.233 56 A C 0.677 178.332 177.584 0.118 0.000 1.049 56 A CA -0.152 51.943 52.037 0.097 0.000 0.754 56 A CB 0.017 19.044 19.000 0.044 0.000 0.977 56 A HN 0.533 nan 8.150 nan 0.000 0.509 57 D N 0.618 121.072 120.400 0.091 0.000 2.455 57 D HA 0.170 4.804 4.640 -0.010 0.000 0.241 57 D C -0.191 176.151 176.300 0.069 0.000 1.138 57 D CA 0.800 54.849 54.000 0.082 0.000 0.877 57 D CB 0.332 41.167 40.800 0.058 0.000 1.187 57 D HN 0.398 nan 8.370 nan 0.000 0.451 58 I N 5.342 125.956 120.570 0.074 0.000 2.905 58 I HA 0.097 4.261 4.170 -0.010 0.000 0.297 58 I C -1.623 174.528 176.117 0.056 0.000 1.358 58 I CA -1.596 59.740 61.300 0.061 0.000 0.975 58 I CB 1.422 39.462 38.000 0.067 0.000 1.857 58 I HN 0.149 nan 8.210 nan 0.000 0.612 59 P HA -0.185 nan 4.420 nan 0.000 0.218 59 P C 0.221 177.546 177.300 0.041 0.000 1.152 59 P CA 1.466 64.589 63.100 0.040 0.000 0.857 59 P CB 0.048 31.767 31.700 0.033 0.000 0.787 60 N N 0.764 119.490 118.700 0.044 0.000 2.767 60 N HA 0.060 4.794 4.740 -0.010 0.000 0.238 60 N C -0.553 174.992 175.510 0.058 0.000 1.083 60 N CA 0.148 53.226 53.050 0.047 0.000 0.964 60 N CB 0.153 38.666 38.487 0.042 0.000 1.252 60 N HN 0.016 nan 8.380 nan 0.000 0.512 61 D N 0.651 121.090 120.400 0.065 0.000 2.772 61 D HA 0.119 4.753 4.640 -0.010 0.000 0.326 61 D C -0.537 175.816 176.300 0.089 0.000 1.207 61 D CA -0.209 53.840 54.000 0.082 0.000 0.777 61 D CB 0.360 41.211 40.800 0.086 0.000 1.169 61 D HN 0.019 nan 8.370 nan 0.000 0.506 62 S N 1.510 117.262 115.700 0.088 0.000 2.572 62 S HA 0.299 4.763 4.470 -0.010 0.000 0.279 62 S C -2.166 172.506 174.600 0.120 0.000 1.341 62 S CA -0.679 57.573 58.200 0.087 0.000 1.043 62 S CB 0.784 64.028 63.200 0.074 0.000 0.887 62 S HN 0.322 nan 8.310 nan 0.000 0.516 63 P HA 0.041 nan 4.420 nan 0.000 0.266 63 P C -0.811 176.596 177.300 0.179 0.000 1.193 63 P CA -0.024 63.156 63.100 0.133 0.000 0.770 63 P CB 0.239 31.986 31.700 0.078 0.000 0.836 64 F N 3.763 123.756 119.950 0.072 0.000 2.313 64 F HA 0.209 4.730 4.527 -0.009 0.000 0.369 64 F C 1.145 176.976 175.800 0.051 0.000 1.109 64 F CA 0.097 58.138 58.000 0.069 0.000 1.132 64 F CB -0.122 38.935 39.000 0.094 0.000 1.291 64 F HN 0.528 nan 8.300 nan 0.000 0.496 65 Q N 2.594 122.180 119.800 -0.356 0.000 1.885 65 Q HA -0.377 3.957 4.340 -0.010 0.000 0.356 65 Q C 0.883 176.824 176.000 -0.097 0.000 0.719 65 Q CA 2.161 57.786 55.803 -0.297 0.000 0.957 65 Q CB -1.330 27.143 28.738 -0.441 0.000 2.506 65 Q HN 0.732 nan 8.270 nan 0.000 0.741 66 I N 0.764 121.306 120.570 -0.046 0.000 3.265 66 I HA 0.100 4.264 4.170 -0.010 0.000 0.282 66 I C 0.325 176.484 176.117 0.070 0.000 1.207 66 I CA 0.397 61.705 61.300 0.012 0.000 1.449 66 I CB 1.027 39.032 38.000 0.009 0.000 1.121 66 I HN 0.201 nan 8.210 nan 0.000 0.442 67 V N 3.105 123.099 119.914 0.133 0.000 2.493 67 V HA 0.026 4.140 4.120 -0.010 0.000 0.292 67 V C 0.280 176.480 176.094 0.177 0.000 1.016 67 V CA -0.005 62.408 62.300 0.188 0.000 1.097 67 V CB -0.219 31.781 31.823 0.296 0.000 0.947 67 V HN 0.175 nan 8.190 nan 0.000 0.479 68 K N 4.116 124.598 120.400 0.137 0.000 2.130 68 K HA 0.403 4.717 4.320 -0.010 0.000 0.268 68 K C 0.595 177.276 176.600 0.135 0.000 0.983 68 K CA -0.457 55.898 56.287 0.114 0.000 0.893 68 K CB 0.529 33.068 32.500 0.064 0.000 1.066 68 K HN 0.706 nan 8.250 nan 0.000 0.450 69 N N 1.434 120.210 118.700 0.127 0.000 2.716 69 N HA -0.159 4.575 4.740 -0.010 0.000 0.250 69 N C -1.987 173.646 175.510 0.205 0.000 1.033 69 N CA 0.624 53.758 53.050 0.139 0.000 0.727 69 N CB -1.072 37.474 38.487 0.099 0.000 0.950 69 N HN 0.546 nan 8.380 nan 0.000 0.541 70 P HA -0.184 nan 4.420 nan 0.000 0.216 70 P C 1.270 178.720 177.300 0.249 0.000 1.150 70 P CA 1.372 64.680 63.100 0.346 0.000 0.837 70 P CB 0.161 32.056 31.700 0.324 0.000 0.786 71 R N 0.449 121.035 120.500 0.144 0.000 2.073 71 R HA -0.032 4.303 4.340 -0.010 0.000 0.229 71 R C 2.850 179.158 176.300 0.014 0.000 1.120 71 R CA 1.806 57.936 56.100 0.051 0.000 0.967 71 R CB -0.972 29.366 30.300 0.064 0.000 0.862 71 R HN 0.314 nan 8.270 nan 0.000 0.436 72 S N 0.475 116.231 115.700 0.094 0.000 2.406 72 S HA -0.060 4.405 4.470 -0.010 0.000 0.228 72 S C 2.130 176.784 174.600 0.089 0.000 1.020 72 S CA 0.944 59.225 58.200 0.135 0.000 0.965 72 S CB -0.291 63.053 63.200 0.239 0.000 0.798 72 S HN 0.051 nan 8.310 nan 0.000 0.488 73 V N 2.248 122.273 119.914 0.185 0.000 2.283 73 V HA 0.025 4.140 4.120 -0.010 0.000 0.243 73 V C 2.992 178.921 176.094 -0.275 0.000 1.039 73 V CA 1.833 64.193 62.300 0.099 0.000 1.016 73 V CB -1.643 30.405 31.823 0.376 0.000 0.650 73 V HN 0.643 nan 8.190 nan 0.000 0.449 74 G N -0.245 108.238 108.800 -0.528 0.000 2.450 74 G HA2 -0.334 3.620 3.960 -0.010 0.000 0.220 74 G HA3 -0.334 3.620 3.960 -0.010 0.000 0.220 74 G C 1.608 176.250 174.900 -0.431 0.000 1.130 74 G CA 1.322 45.761 45.100 -1.101 0.000 0.760 74 G HN 0.452 nan 8.290 nan 0.000 0.557 75 K N 1.070 121.275 120.400 -0.324 0.000 2.031 75 K HA 0.262 4.576 4.320 -0.010 0.000 0.205 75 K C 2.704 179.129 176.600 -0.292 0.000 1.049 75 K CA 1.362 57.488 56.287 -0.269 0.000 0.939 75 K CB -0.714 31.703 32.500 -0.139 0.000 0.717 75 K HN 0.129 nan 8.250 nan 0.000 0.438 76 A N -0.169 122.406 122.820 -0.409 0.000 1.933 76 A HA -0.129 4.186 4.320 -0.010 0.000 0.218 76 A C 2.322 179.703 177.584 -0.338 0.000 1.175 76 A CA 2.197 53.913 52.037 -0.535 0.000 0.628 76 A CB -0.835 17.061 19.000 -1.840 0.000 0.814 76 A HN 0.349 nan 8.150 nan 0.000 0.444 77 S N -1.257 114.246 115.700 -0.330 0.000 2.387 77 S HA -0.097 4.367 4.470 -0.010 0.000 0.226 77 S C 1.963 176.392 174.600 -0.284 0.000 1.026 77 S CA 1.133 59.273 58.200 -0.100 0.000 0.972 77 S CB -0.152 63.160 63.200 0.186 0.000 0.814 77 S HN 0.745 nan 8.310 nan 0.000 0.477 78 E N 1.039 120.816 120.200 -0.706 0.000 2.047 78 E HA -0.192 4.152 4.350 -0.010 0.000 0.191 78 E C 2.040 178.233 176.600 -0.678 0.000 0.987 78 E CA 1.073 56.626 56.400 -1.411 0.000 0.799 78 E CB -0.070 28.715 29.700 -1.525 0.000 0.752 78 E HN 0.545 nan 8.360 nan 0.000 0.449 79 Q N 0.090 119.660 119.800 -0.383 0.000 2.084 79 Q HA -0.179 4.155 4.340 -0.010 0.000 0.202 79 Q C 2.371 178.286 176.000 -0.141 0.000 0.978 79 Q CA 1.254 56.930 55.803 -0.212 0.000 0.844 79 Q CB -0.170 28.501 28.738 -0.111 0.000 0.898 79 Q HN 0.285 nan 8.270 nan 0.000 0.426 80 L N 0.731 121.912 121.223 -0.070 0.000 2.093 80 L HA -0.056 4.278 4.340 -0.010 0.000 0.208 80 L C 2.169 179.020 176.870 -0.032 0.000 1.085 80 L CA 1.944 56.782 54.840 -0.004 0.000 0.755 80 L CB -0.828 41.278 42.059 0.078 0.000 0.904 80 L HN 0.104 nan 8.230 nan 0.000 0.435 81 A N -0.212 122.563 122.820 -0.074 0.000 1.908 81 A HA -0.130 4.184 4.320 -0.010 0.000 0.218 81 A C 2.349 179.913 177.584 -0.034 0.000 1.181 81 A CA 1.767 53.795 52.037 -0.016 0.000 0.627 81 A CB -1.659 17.328 19.000 -0.022 0.000 0.818 81 A HN 0.542 nan 8.150 nan 0.000 0.445 82 G N -0.484 108.257 108.800 -0.098 0.000 2.408 82 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.217 82 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.217 82 G C 1.564 176.434 174.900 -0.051 0.000 1.150 82 G CA 1.029 46.086 45.100 -0.071 0.000 0.776 82 G HN 0.430 nan 8.290 nan 0.000 0.542 83 K N 0.509 120.872 120.400 -0.061 0.000 2.097 83 K HA 0.054 4.368 4.320 -0.010 0.000 0.205 83 K C 2.561 179.096 176.600 -0.109 0.000 1.050 83 K CA 0.526 56.773 56.287 -0.066 0.000 0.938 83 K CB -0.976 31.487 32.500 -0.063 0.000 0.718 83 K HN 0.283 nan 8.250 nan 0.000 0.442 84 V N 1.774 121.645 119.914 -0.073 0.000 2.358 84 V HA -0.184 3.930 4.120 -0.010 0.000 0.246 84 V C 2.466 178.529 176.094 -0.052 0.000 1.047 84 V CA 1.826 64.082 62.300 -0.074 0.000 1.035 84 V CB -0.798 31.028 31.823 0.004 0.000 0.658 84 V HN 0.266 nan 8.190 nan 0.000 0.452 85 A N 0.065 122.879 122.820 -0.008 0.000 1.933 85 A HA -0.263 4.051 4.320 -0.010 0.000 0.218 85 A C 2.174 179.753 177.584 -0.008 0.000 1.175 85 A CA 2.130 54.176 52.037 0.014 0.000 0.628 85 A CB -0.459 18.555 19.000 0.022 0.000 0.814 85 A HN 0.583 nan 8.150 nan 0.000 0.444 86 E N 0.022 120.205 120.200 -0.027 0.000 2.017 86 E HA -0.143 4.201 4.350 -0.010 0.000 0.193 86 E C 1.926 178.511 176.600 -0.025 0.000 0.997 86 E CA 1.765 58.162 56.400 -0.005 0.000 0.804 86 E CB -0.777 28.938 29.700 0.025 0.000 0.757 86 E HN 0.311 nan 8.360 nan 0.000 0.448 87 V N 0.392 120.196 119.914 -0.183 0.000 2.469 87 V HA -0.218 3.896 4.120 -0.010 0.000 0.251 87 V C 1.827 177.872 176.094 -0.083 0.000 1.064 87 V CA 2.053 64.186 62.300 -0.279 0.000 1.066 87 V CB -0.373 31.045 31.823 -0.675 0.000 0.667 87 V HN 0.169 nan 8.190 nan 0.000 0.461 88 K N 0.464 120.839 120.400 -0.042 0.000 2.062 88 K HA -0.061 4.253 4.320 -0.010 0.000 0.205 88 K C 2.098 178.738 176.600 0.067 0.000 1.051 88 K CA 1.478 57.796 56.287 0.051 0.000 0.941 88 K CB -0.470 32.101 32.500 0.118 0.000 0.719 88 K HN 0.503 nan 8.250 nan 0.000 0.440 89 K N 0.968 121.388 120.400 0.032 0.000 2.360 89 K HA -0.021 4.293 4.320 -0.010 0.000 0.201 89 K C 1.063 177.690 176.600 0.046 0.000 1.046 89 K CA 0.601 56.904 56.287 0.026 0.000 0.945 89 K CB 0.016 32.525 32.500 0.016 0.000 0.750 89 K HN 0.115 nan 8.250 nan 0.000 0.464 90 N N 0.297 119.033 118.700 0.061 0.000 2.322 90 N HA 0.003 4.738 4.740 -0.010 0.000 0.194 90 N C 0.425 175.980 175.510 0.075 0.000 1.126 90 N CA 0.675 53.774 53.050 0.081 0.000 0.845 90 N CB 1.012 39.583 38.487 0.141 0.000 0.976 90 N HN 0.267 nan 8.380 nan 0.000 0.475 91 G N 1.515 110.361 108.800 0.077 0.000 2.314 91 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.292 91 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.292 91 G C -0.169 174.774 174.900 0.071 0.000 1.059 91 G CA 0.021 45.172 45.100 0.085 0.000 0.982 91 G HN 0.332 nan 8.290 nan 0.000 0.505 92 R N -1.133 119.403 120.500 0.059 0.000 2.686 92 R HA 0.533 4.867 4.340 -0.010 0.000 0.283 92 R C 0.293 176.599 176.300 0.010 0.000 0.978 92 R CA -1.178 54.943 56.100 0.034 0.000 0.897 92 R CB 1.623 31.944 30.300 0.035 0.000 1.192 92 R HN 0.206 nan 8.270 nan 0.000 0.457 93 I N 2.747 123.333 120.570 0.028 0.000 2.494 93 I HA -0.018 4.147 4.170 -0.010 0.000 0.289 93 I C 0.549 176.670 176.117 0.007 0.000 1.106 93 I CA 0.226 61.556 61.300 0.050 0.000 1.369 93 I CB 0.622 38.753 38.000 0.218 0.000 1.410 93 I HN 0.610 nan 8.210 nan 0.000 0.523 94 S N 7.826 123.485 115.700 -0.067 0.000 2.510 94 S HA 0.303 4.767 4.470 -0.010 0.000 0.279 94 S C -0.376 174.219 174.600 -0.009 0.000 1.284 94 S CA -0.742 57.404 58.200 -0.088 0.000 1.059 94 S CB 1.166 64.286 63.200 -0.133 0.000 0.901 94 S HN 0.600 nan 8.310 nan 0.000 0.491 95 L N 4.621 125.850 121.223 0.009 0.000 2.337 95 L HA 0.472 4.806 4.340 -0.010 0.000 0.269 95 L C -1.291 175.599 176.870 0.034 0.000 1.018 95 L CA -0.766 54.114 54.840 0.067 0.000 0.876 95 L CB 0.957 43.077 42.059 0.101 0.000 1.236 95 L HN 0.598 nan 8.230 nan 0.000 0.436 96 V N 6.064 126.001 119.914 0.037 0.000 2.364 96 V HA 0.284 4.398 4.120 -0.010 0.000 0.272 96 V C 0.332 176.460 176.094 0.056 0.000 1.036 96 V CA -0.354 61.978 62.300 0.053 0.000 0.880 96 V CB 1.422 33.293 31.823 0.080 0.000 0.991 96 V HN 0.573 nan 8.190 nan 0.000 0.460 97 L N 5.474 126.734 121.223 0.063 0.000 2.257 97 L HA 0.618 4.952 4.340 -0.010 0.000 0.290 97 L C 0.995 177.916 176.870 0.086 0.000 1.044 97 L CA -0.022 54.853 54.840 0.058 0.000 0.810 97 L CB 0.925 43.015 42.059 0.051 0.000 1.193 97 L HN 0.733 nan 8.230 nan 0.000 0.425 98 G N 1.408 110.251 108.800 0.072 0.000 2.537 98 G HA2 0.674 4.628 3.960 -0.010 0.000 0.297 98 G HA3 0.674 4.628 3.960 -0.010 0.000 0.297 98 G C -0.029 174.922 174.900 0.086 0.000 1.310 98 G CA -0.175 44.984 45.100 0.098 0.000 1.027 98 G HN 0.916 nan 8.290 nan 0.000 0.505 99 G N -0.752 108.103 108.800 0.091 0.000 2.785 99 G HA2 0.258 4.212 3.960 -0.010 0.000 0.686 99 G HA3 0.258 4.212 3.960 -0.010 0.000 0.686 99 G C -0.343 174.625 174.900 0.113 0.000 1.155 99 G CA 0.166 45.337 45.100 0.118 0.000 0.760 99 G HN 1.268 nan 8.290 nan 0.000 0.624 100 D N -0.641 119.839 120.400 0.134 0.000 2.371 100 D HA 0.334 4.969 4.640 -0.010 0.000 0.242 100 D C 1.127 177.596 176.300 0.282 0.000 1.218 100 D CA -0.202 53.912 54.000 0.190 0.000 0.945 100 D CB 0.559 41.445 40.800 0.143 0.000 1.137 100 D HN 0.608 nan 8.370 nan 0.000 0.464 101 H N -1.200 118.016 119.070 0.244 0.000 2.567 101 H HA -0.069 4.481 4.556 -0.010 0.000 0.276 101 H C 1.610 177.099 175.328 0.268 0.000 1.016 101 H CA 0.475 56.655 56.048 0.220 0.000 1.186 101 H CB 0.356 30.247 29.762 0.214 0.000 1.351 101 H HN 0.506 nan 8.280 nan 0.000 0.605 102 S N -0.005 115.941 115.700 0.411 0.000 2.423 102 S HA -0.131 4.333 4.470 -0.010 0.000 0.231 102 S C 1.956 176.706 174.600 0.251 0.000 1.014 102 S CA 0.589 58.976 58.200 0.313 0.000 0.965 102 S CB -0.430 62.967 63.200 0.327 0.000 0.785 102 S HN 0.414 nan 8.310 nan 0.000 0.495 103 L N 1.331 122.701 121.223 0.246 0.000 2.261 103 L HA -0.049 4.285 4.340 -0.010 0.000 0.216 103 L C 3.077 180.073 176.870 0.209 0.000 1.114 103 L CA 0.887 55.821 54.840 0.157 0.000 0.777 103 L CB -0.911 41.230 42.059 0.137 0.000 0.910 103 L HN 0.461 nan 8.230 nan 0.000 0.440 104 A N 0.632 123.623 122.820 0.285 0.000 1.986 104 A HA -0.219 4.095 4.320 -0.010 0.000 0.220 104 A C 2.223 179.956 177.584 0.248 0.000 1.171 104 A CA 1.626 53.835 52.037 0.288 0.000 0.640 104 A CB -0.676 18.506 19.000 0.304 0.000 0.811 104 A HN 0.414 nan 8.150 nan 0.000 0.451 105 I N -0.592 120.119 120.570 0.234 0.000 2.208 105 I HA -0.245 3.920 4.170 -0.010 0.000 0.245 105 I C 2.621 178.911 176.117 0.288 0.000 1.097 105 I CA 1.373 62.803 61.300 0.216 0.000 1.363 105 I CB -0.541 37.560 38.000 0.168 0.000 1.051 105 I HN 0.411 nan 8.210 nan 0.000 0.413 106 G N -0.937 108.042 108.800 0.298 0.000 2.453 106 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.215 106 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.215 106 G C 1.720 176.742 174.900 0.203 0.000 1.147 106 G CA 0.755 46.038 45.100 0.305 0.000 0.802 106 G HN 0.349 nan 8.290 nan 0.000 0.535 107 S N 0.310 116.118 115.700 0.181 0.000 2.348 107 S HA -0.046 4.418 4.470 -0.010 0.000 0.221 107 S C 2.393 177.074 174.600 0.135 0.000 1.033 107 S CA 1.040 59.347 58.200 0.178 0.000 1.010 107 S CB -0.278 63.068 63.200 0.244 0.000 0.891 107 S HN 0.335 nan 8.310 nan 0.000 0.442 108 I N 0.988 121.576 120.570 0.029 0.000 2.315 108 I HA -0.110 4.054 4.170 -0.010 0.000 0.248 108 I C 2.571 178.715 176.117 0.045 0.000 1.117 108 I CA 0.935 62.155 61.300 -0.135 0.000 1.404 108 I CB -0.467 37.447 38.000 -0.145 0.000 1.071 108 I HN 0.279 nan 8.210 nan 0.000 0.419 109 S N 0.961 116.741 115.700 0.134 0.000 2.348 109 S HA -0.126 4.338 4.470 -0.010 0.000 0.221 109 S C 2.165 176.875 174.600 0.185 0.000 1.033 109 S CA 1.509 59.816 58.200 0.179 0.000 1.010 109 S CB -0.788 62.603 63.200 0.317 0.000 0.891 109 S HN 0.624 nan 8.310 nan 0.000 0.442 110 G N 0.196 109.110 108.800 0.189 0.000 2.432 110 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.219 110 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.219 110 G C 1.137 176.149 174.900 0.185 0.000 1.135 110 G CA 1.010 46.200 45.100 0.150 0.000 0.767 110 G HN 0.666 nan 8.290 nan 0.000 0.550 111 H N 0.372 119.492 119.070 0.084 0.000 2.357 111 H HA 0.115 4.666 4.556 -0.009 0.000 0.301 111 H C 2.753 178.153 175.328 0.119 0.000 1.082 111 H CA 0.720 56.839 56.048 0.119 0.000 1.342 111 H CB 0.125 29.956 29.762 0.115 0.000 1.389 111 H HN 0.342 nan 8.280 nan 0.000 0.511 112 A N 0.870 123.772 122.820 0.136 0.000 2.178 112 A HA -0.115 4.199 4.320 -0.010 0.000 0.218 112 A C 2.277 179.897 177.584 0.061 0.000 1.157 112 A CA 0.827 52.890 52.037 0.042 0.000 0.689 112 A CB -0.335 18.676 19.000 0.019 0.000 0.787 112 A HN 0.456 nan 8.150 nan 0.000 0.465 113 R N -1.023 119.529 120.500 0.087 0.000 2.075 113 R HA -0.010 4.324 4.340 -0.010 0.000 0.226 113 R C 1.699 178.002 176.300 0.005 0.000 1.114 113 R CA 1.470 57.602 56.100 0.054 0.000 0.972 113 R CB -0.221 30.119 30.300 0.067 0.000 0.869 113 R HN 0.402 nan 8.270 nan 0.000 0.437 114 V N -0.208 119.702 119.914 -0.008 0.000 2.992 114 V HA -0.027 4.087 4.120 -0.010 0.000 0.250 114 V C 0.525 176.366 176.094 -0.422 0.000 1.090 114 V CA 0.929 63.115 62.300 -0.189 0.000 1.101 114 V CB -0.182 31.529 31.823 -0.185 0.000 0.743 114 V HN 0.319 nan 8.190 nan 0.000 0.468 115 H N 0.552 119.667 119.070 0.075 0.000 2.439 115 H HA 0.233 4.783 4.556 -0.011 0.000 0.228 115 H C -1.924 173.373 175.328 -0.052 0.000 1.423 115 H CA -1.433 54.624 56.048 0.016 0.000 1.386 115 H CB 0.937 30.716 29.762 0.029 0.000 1.641 115 H HN 0.239 nan 8.280 nan 0.000 0.508 116 P HA -0.133 nan 4.420 nan 0.000 0.226 116 P C 0.705 178.004 177.300 -0.003 0.000 1.146 116 P CA 1.094 64.200 63.100 0.010 0.000 0.773 116 P CB 0.334 32.039 31.700 0.007 0.000 0.772 117 D N -0.340 120.066 120.400 0.010 0.000 2.368 117 D HA 0.016 4.650 4.640 -0.010 0.000 0.218 117 D C 1.177 177.457 176.300 -0.033 0.000 1.112 117 D CA -0.383 53.613 54.000 -0.007 0.000 0.834 117 D CB -0.888 39.917 40.800 0.008 0.000 0.953 117 D HN 0.243 nan 8.370 nan 0.000 0.505 118 L N -0.955 120.223 121.223 -0.073 0.000 2.483 118 L HA 0.498 4.832 4.340 -0.010 0.000 0.277 118 L C 0.255 177.088 176.870 -0.062 0.000 1.248 118 L CA -0.142 54.622 54.840 -0.126 0.000 0.825 118 L CB 0.484 42.337 42.059 -0.344 0.000 1.096 118 L HN -0.060 nan 8.230 nan 0.000 0.512 119 G N 1.524 110.309 108.800 -0.024 0.000 2.495 119 G HA2 0.578 4.532 3.960 -0.010 0.000 0.318 119 G HA3 0.578 4.532 3.960 -0.010 0.000 0.318 119 G C -1.146 173.802 174.900 0.080 0.000 1.257 119 G CA -0.553 44.559 45.100 0.020 0.000 0.962 119 G HN 0.582 nan 8.290 nan 0.000 0.483 120 V N 2.689 122.664 119.914 0.102 0.000 2.459 120 V HA 0.489 4.603 4.120 -0.010 0.000 0.295 120 V C -0.182 176.007 176.094 0.159 0.000 1.029 120 V CA -0.619 61.785 62.300 0.173 0.000 0.874 120 V CB 1.610 33.544 31.823 0.186 0.000 0.985 120 V HN 0.622 nan 8.190 nan 0.000 0.438 121 I N 4.163 124.838 120.570 0.175 0.000 2.382 121 I HA 0.321 4.485 4.170 -0.010 0.000 0.286 121 I C -0.941 175.286 176.117 0.183 0.000 1.002 121 I CA -0.264 61.123 61.300 0.144 0.000 1.135 121 I CB 1.506 39.559 38.000 0.087 0.000 1.288 121 I HN 0.657 nan 8.210 nan 0.000 0.448 122 W N 8.322 129.614 121.300 -0.013 0.000 2.299 122 W HA 0.468 5.122 4.660 -0.009 0.000 0.319 122 W C -1.437 175.129 176.519 0.079 0.000 1.008 122 W CA -0.545 56.825 57.345 0.042 0.000 1.384 122 W CB 1.412 30.837 29.460 -0.057 0.000 1.220 122 W HN 0.087 nan 8.180 nan 0.000 0.402 123 V N 7.038 126.918 119.914 -0.057 0.000 2.385 123 V HA 0.304 4.419 4.120 -0.010 0.000 0.269 123 V C 0.015 176.025 176.094 -0.139 0.000 1.043 123 V CA 0.270 62.431 62.300 -0.232 0.000 0.906 123 V CB 1.113 32.386 31.823 -0.917 0.000 0.995 123 V HN 0.460 nan 8.190 nan 0.000 0.467 124 D N 3.032 123.496 120.400 0.107 0.000 2.710 124 D HA 0.455 5.089 4.640 -0.010 0.000 0.276 124 D C 0.306 176.661 176.300 0.092 0.000 1.267 124 D CA 0.053 54.174 54.000 0.202 0.000 0.772 124 D CB 2.352 43.499 40.800 0.580 0.000 1.299 124 D HN 0.397 nan 8.370 nan 0.000 0.421 125 A N 0.492 123.279 122.820 -0.055 0.000 2.147 125 A HA 0.198 4.512 4.320 -0.010 0.000 0.211 125 A C 0.171 177.434 177.584 -0.535 0.000 1.160 125 A CA 0.972 52.809 52.037 -0.334 0.000 0.781 125 A CB -0.273 18.431 19.000 -0.493 0.000 0.842 125 A HN 0.521 nan 8.150 nan 0.000 0.475 126 H N -2.725 116.398 119.070 0.088 0.000 2.797 126 H HA 0.471 5.021 4.556 -0.010 0.000 0.362 126 H C 1.100 176.392 175.328 -0.060 0.000 1.183 126 H CA 0.022 56.072 56.048 0.004 0.000 1.197 126 H CB 1.060 30.834 29.762 0.021 0.000 1.835 126 H HN 0.066 nan 8.280 nan 0.000 0.567 127 T N -3.075 111.374 114.554 -0.175 0.000 3.057 127 T HA 0.007 4.351 4.350 -0.010 0.000 0.254 127 T C 0.020 174.508 174.700 -0.354 0.000 1.094 127 T CA 0.203 61.919 62.100 -0.640 0.000 1.088 127 T CB -0.235 68.117 68.868 -0.860 0.000 0.934 127 T HN 0.640 nan 8.240 nan 0.000 0.497 128 D N 0.569 120.907 120.400 -0.103 0.000 2.692 128 D HA -0.154 4.480 4.640 -0.010 0.000 0.233 128 D C 0.098 176.313 176.300 -0.142 0.000 1.172 128 D CA 0.363 54.327 54.000 -0.060 0.000 0.636 128 D CB -1.478 39.379 40.800 0.096 0.000 1.028 128 D HN 0.575 nan 8.370 nan 0.000 0.419 129 I N -0.765 119.727 120.570 -0.129 0.000 3.947 129 I HA 0.006 4.170 4.170 -0.010 0.000 0.327 129 I C 0.338 176.423 176.117 -0.052 0.000 1.519 129 I CA -0.321 60.919 61.300 -0.101 0.000 1.122 129 I CB 0.176 38.109 38.000 -0.113 0.000 1.146 129 I HN -0.108 nan 8.210 nan 0.000 0.442 130 N N 1.903 120.588 118.700 -0.024 0.000 2.453 130 N HA 0.090 4.824 4.740 -0.010 0.000 0.253 130 N C 0.188 175.695 175.510 -0.005 0.000 1.252 130 N CA 0.535 53.581 53.050 -0.007 0.000 0.917 130 N CB 0.997 39.493 38.487 0.014 0.000 1.117 130 N HN 0.251 nan 8.380 nan 0.000 0.442 131 T N -1.736 112.800 114.554 -0.031 0.000 2.936 131 T HA 0.379 4.723 4.350 -0.010 0.000 0.282 131 T C -1.968 172.709 174.700 -0.039 0.000 1.003 131 T CA -1.786 60.264 62.100 -0.084 0.000 1.005 131 T CB 1.774 70.577 68.868 -0.108 0.000 1.097 131 T HN 0.125 nan 8.240 nan 0.000 0.532 132 P HA 0.075 nan 4.420 nan 0.000 0.226 132 P C 0.990 178.311 177.300 0.035 0.000 1.146 132 P CA 0.815 63.937 63.100 0.036 0.000 0.773 132 P CB -0.058 31.674 31.700 0.054 0.000 0.772 133 L N -2.404 118.814 121.223 -0.008 0.000 2.515 133 L HA 0.085 4.419 4.340 -0.010 0.000 0.223 133 L C 2.089 178.947 176.870 -0.020 0.000 1.079 133 L CA 1.232 56.063 54.840 -0.014 0.000 0.857 133 L CB -0.883 41.160 42.059 -0.026 0.000 1.050 133 L HN 0.035 nan 8.230 nan 0.000 0.476 134 T N -4.947 109.596 114.554 -0.019 0.000 3.037 134 T HA -0.014 4.331 4.350 -0.010 0.000 0.252 134 T C 1.107 175.804 174.700 -0.005 0.000 1.073 134 T CA 0.098 62.188 62.100 -0.018 0.000 1.091 134 T CB -0.190 68.668 68.868 -0.016 0.000 0.935 134 T HN 0.059 nan 8.240 nan 0.000 0.488 135 T N 1.593 116.153 114.554 0.009 0.000 2.940 135 T HA 0.193 4.538 4.350 -0.010 0.000 0.309 135 T C 0.965 175.676 174.700 0.018 0.000 1.056 135 T CA 0.413 62.526 62.100 0.023 0.000 1.137 135 T CB 0.636 69.533 68.868 0.050 0.000 0.976 135 T HN 0.307 nan 8.240 nan 0.000 0.547 136 T N 2.546 117.111 114.554 0.018 0.000 2.990 136 T HA 0.046 4.390 4.350 -0.010 0.000 0.249 136 T C 2.218 176.932 174.700 0.022 0.000 1.039 136 T CA 0.602 62.710 62.100 0.013 0.000 1.036 136 T CB 0.032 68.904 68.868 0.007 0.000 0.994 136 T HN 0.749 nan 8.240 nan 0.000 0.489 137 S N 0.708 116.429 115.700 0.035 0.000 2.425 137 S HA 0.313 4.777 4.470 -0.010 0.000 0.225 137 S C 2.107 176.737 174.600 0.050 0.000 1.024 137 S CA 0.959 59.185 58.200 0.044 0.000 0.951 137 S CB -0.372 62.864 63.200 0.060 0.000 0.796 137 S HN 0.639 nan 8.310 nan 0.000 0.498 138 G N 1.591 110.429 108.800 0.064 0.000 2.176 138 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.253 138 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.253 138 G C -0.262 174.693 174.900 0.093 0.000 0.979 138 G CA 0.054 45.200 45.100 0.076 0.000 0.641 138 G HN 0.555 nan 8.290 nan 0.000 0.530 139 N N 0.679 119.439 118.700 0.099 0.000 2.411 139 N HA 0.383 5.117 4.740 -0.010 0.000 0.259 139 N C 1.513 177.139 175.510 0.195 0.000 1.103 139 N CA -0.247 52.866 53.050 0.105 0.000 0.954 139 N CB 1.267 39.805 38.487 0.085 0.000 1.085 139 N HN 0.212 nan 8.380 nan 0.000 0.485 140 L N 1.563 122.886 121.223 0.166 0.000 2.450 140 L HA -0.151 4.183 4.340 -0.010 0.000 0.224 140 L C 1.792 178.822 176.870 0.266 0.000 1.149 140 L CA 0.917 55.871 54.840 0.189 0.000 0.816 140 L CB -0.423 41.739 42.059 0.172 0.000 0.932 140 L HN 0.708 nan 8.230 nan 0.000 0.449 141 H N -2.966 116.180 119.070 0.127 0.000 2.553 141 H HA 0.133 4.683 4.556 -0.010 0.000 0.269 141 H C 1.419 176.840 175.328 0.155 0.000 1.011 141 H CA 0.288 56.438 56.048 0.170 0.000 1.150 141 H CB 0.085 29.948 29.762 0.169 0.000 1.339 141 H HN 0.169 nan 8.280 nan 0.000 0.604 142 G N 0.183 109.108 108.800 0.208 0.000 3.735 142 G HA2 0.099 4.053 3.960 -0.010 0.000 0.283 142 G HA3 0.099 4.053 3.960 -0.010 0.000 0.283 142 G C 0.470 175.416 174.900 0.077 0.000 1.007 142 G CA -0.286 44.839 45.100 0.042 0.000 0.821 142 G HN 0.444 nan 8.290 nan 0.000 0.505 143 Q N -0.229 119.649 119.800 0.130 0.000 2.081 143 Q HA 0.094 4.429 4.340 -0.010 0.000 0.220 143 Q C -1.217 174.903 176.000 0.200 0.000 0.775 143 Q CA -0.601 55.296 55.803 0.156 0.000 0.983 143 Q CB 1.067 29.952 28.738 0.244 0.000 1.188 143 Q HN 0.226 nan 8.270 nan 0.000 0.458 144 P HA -0.222 nan 4.420 nan 0.000 0.218 144 P C 1.369 178.758 177.300 0.149 0.000 1.154 144 P CA 1.384 64.576 63.100 0.154 0.000 0.872 144 P CB 0.081 31.939 31.700 0.263 0.000 0.790 145 V N 1.153 121.051 119.914 -0.028 0.000 2.490 145 V HA -0.203 3.911 4.120 -0.010 0.000 0.250 145 V C 2.945 179.028 176.094 -0.018 0.000 1.061 145 V CA 2.330 64.549 62.300 -0.135 0.000 1.064 145 V CB -1.816 29.776 31.823 -0.387 0.000 0.670 145 V HN 0.302 nan 8.190 nan 0.000 0.461 146 S N -0.013 115.705 115.700 0.030 0.000 2.419 146 S HA -0.144 4.320 4.470 -0.010 0.000 0.233 146 S C 1.737 176.282 174.600 -0.092 0.000 1.016 146 S CA 1.364 59.536 58.200 -0.046 0.000 0.974 146 S CB -0.670 62.469 63.200 -0.102 0.000 0.786 146 S HN 0.491 nan 8.310 nan 0.000 0.492 147 F N 1.275 121.153 119.950 -0.119 0.000 2.615 147 F HA 0.392 4.914 4.527 -0.009 0.000 0.297 147 F C 1.790 177.525 175.800 -0.109 0.000 1.124 147 F CA 0.208 58.124 58.000 -0.140 0.000 1.451 147 F CB -0.270 38.630 39.000 -0.166 0.000 1.103 147 F HN 0.175 nan 8.300 nan 0.000 0.569 148 L N -0.919 120.364 121.223 0.100 0.000 2.354 148 L HA 0.103 4.438 4.340 -0.010 0.000 0.212 148 L C 0.530 177.397 176.870 -0.006 0.000 1.091 148 L CA 0.139 55.003 54.840 0.041 0.000 0.828 148 L CB -0.220 41.873 42.059 0.056 0.000 0.973 148 L HN -0.113 nan 8.230 nan 0.000 0.461 149 L N 0.884 122.091 121.223 -0.028 0.000 2.360 149 L HA 0.085 4.419 4.340 -0.010 0.000 0.276 149 L C 1.179 178.020 176.870 -0.049 0.000 1.121 149 L CA -0.000 54.815 54.840 -0.042 0.000 0.845 149 L CB 1.016 43.043 42.059 -0.053 0.000 1.143 149 L HN 0.111 nan 8.230 nan 0.000 0.452 150 K N 1.875 122.251 120.400 -0.040 0.000 2.097 150 K HA -0.144 4.170 4.320 -0.010 0.000 0.205 150 K C 1.416 177.989 176.600 -0.045 0.000 1.050 150 K CA 1.226 57.489 56.287 -0.041 0.000 0.938 150 K CB 0.106 32.587 32.500 -0.031 0.000 0.718 150 K HN 0.527 nan 8.250 nan 0.000 0.442 151 E N 0.512 120.686 120.200 -0.043 0.000 2.333 151 E HA -0.126 4.218 4.350 -0.010 0.000 0.198 151 E C 0.711 177.280 176.600 -0.051 0.000 1.007 151 E CA 0.647 57.021 56.400 -0.043 0.000 0.845 151 E CB 0.090 29.766 29.700 -0.041 0.000 0.766 151 E HN 0.035 nan 8.360 nan 0.000 0.507 152 L N 0.282 121.466 121.223 -0.065 0.000 2.741 152 L HA 0.140 4.475 4.340 -0.010 0.000 0.237 152 L C 0.307 177.116 176.870 -0.102 0.000 1.178 152 L CA 0.136 54.926 54.840 -0.082 0.000 0.973 152 L CB 0.044 42.043 42.059 -0.099 0.000 1.255 152 L HN -0.158 nan 8.230 nan 0.000 0.498 153 K N 0.235 120.585 120.400 -0.083 0.000 2.228 153 K HA 0.412 4.726 4.320 -0.010 0.000 0.284 153 K C 0.892 177.449 176.600 -0.072 0.000 1.088 153 K CA 0.787 57.023 56.287 -0.084 0.000 0.941 153 K CB -0.279 32.183 32.500 -0.063 0.000 1.158 153 K HN 0.283 nan 8.250 nan 0.000 0.438 154 G N 3.773 112.522 108.800 -0.085 0.000 2.977 154 G HA2 -0.122 3.832 3.960 -0.010 0.000 0.211 154 G HA3 -0.122 3.832 3.960 -0.010 0.000 0.211 154 G C 0.500 175.359 174.900 -0.069 0.000 0.994 154 G CA -0.506 44.556 45.100 -0.065 0.000 0.795 154 G HN 0.463 nan 8.290 nan 0.000 0.518 155 K N 0.554 120.899 120.400 -0.092 0.000 2.373 155 K HA 0.438 4.752 4.320 -0.010 0.000 0.202 155 K C 0.348 176.862 176.600 -0.143 0.000 1.025 155 K CA 0.001 56.233 56.287 -0.091 0.000 1.115 155 K CB 0.841 33.296 32.500 -0.075 0.000 0.858 155 K HN 0.357 nan 8.250 nan 0.000 0.525 156 I N 3.245 123.699 120.570 -0.193 0.000 2.328 156 I HA 0.279 4.444 4.170 -0.010 0.000 0.287 156 I C -2.313 173.680 176.117 -0.207 0.000 1.012 156 I CA -3.081 58.034 61.300 -0.309 0.000 1.195 156 I CB 0.653 38.362 38.000 -0.485 0.000 1.350 156 I HN -0.208 nan 8.210 nan 0.000 0.464 157 P HA 0.148 nan 4.420 nan 0.000 0.274 157 P C -0.542 176.695 177.300 -0.106 0.000 1.237 157 P CA -0.364 62.721 63.100 -0.026 0.000 0.793 157 P CB 0.673 32.468 31.700 0.159 0.000 0.977 158 D N 0.916 121.270 120.400 -0.076 0.000 2.398 158 D HA 0.079 4.713 4.640 -0.010 0.000 0.250 158 D C -0.261 175.824 176.300 -0.359 0.000 1.287 158 D CA 0.255 54.179 54.000 -0.128 0.000 0.992 158 D CB -0.040 40.730 40.800 -0.050 0.000 1.071 158 D HN -0.015 nan 8.370 nan 0.000 0.514 159 V N 4.095 123.779 119.914 -0.384 0.000 2.461 159 V HA 0.155 4.269 4.120 -0.010 0.000 0.275 159 V C -1.914 174.102 176.094 -0.130 0.000 1.047 159 V CA -1.758 60.168 62.300 -0.624 0.000 0.955 159 V CB 1.008 32.664 31.823 -0.280 0.000 0.988 159 V HN 0.241 nan 8.190 nan 0.000 0.471 160 P HA 0.163 nan 4.420 nan 0.000 0.258 160 P C 0.954 178.337 177.300 0.139 0.000 1.172 160 P CA 1.598 64.711 63.100 0.021 0.000 0.762 160 P CB 0.307 32.029 31.700 0.037 0.000 0.764 161 G N 1.947 110.801 108.800 0.090 0.000 2.184 161 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.206 161 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.206 161 G C 0.273 175.051 174.900 -0.203 0.000 0.995 161 G CA -0.470 44.586 45.100 -0.074 0.000 0.651 161 G HN 0.437 nan 8.290 nan 0.000 0.511 162 F N 1.506 121.519 119.950 0.104 0.000 2.775 162 F HA 0.325 4.846 4.527 -0.009 0.000 0.313 162 F C 1.897 177.561 175.800 -0.226 0.000 1.121 162 F CA 0.409 58.338 58.000 -0.120 0.000 1.206 162 F CB 0.784 39.762 39.000 -0.037 0.000 1.052 162 F HN 0.222 nan 8.300 nan 0.000 0.524 163 S N 0.214 115.975 115.700 0.100 0.000 2.603 163 S HA -0.117 4.348 4.470 -0.010 0.000 0.229 163 S C 1.480 176.126 174.600 0.076 0.000 0.972 163 S CA 0.294 58.532 58.200 0.063 0.000 0.935 163 S CB -0.740 62.511 63.200 0.085 0.000 0.769 163 S HN 0.658 nan 8.310 nan 0.000 0.536 164 W N 0.996 122.329 121.300 0.055 0.000 2.996 164 W HA 0.413 5.068 4.660 -0.009 0.000 0.270 164 W C -0.458 176.101 176.519 0.066 0.000 1.280 164 W CA -0.519 56.848 57.345 0.036 0.000 1.549 164 W CB -0.734 28.724 29.460 -0.003 0.000 1.079 164 W HN -0.031 nan 8.180 nan 0.000 0.629 165 V N 3.171 122.598 119.914 -0.812 0.000 2.715 165 V HA 0.241 4.355 4.120 -0.010 0.000 0.299 165 V C 0.185 176.123 176.094 -0.259 0.000 1.054 165 V CA 0.790 62.629 62.300 -0.767 0.000 1.077 165 V CB 0.954 32.378 31.823 -0.665 0.000 0.972 165 V HN -0.009 nan 8.190 nan 0.000 0.484 166 T N 6.049 120.504 114.554 -0.165 0.000 2.937 166 T HA 0.373 4.718 4.350 -0.010 0.000 0.297 166 T C -2.683 171.988 174.700 -0.048 0.000 0.991 166 T CA -1.005 61.056 62.100 -0.066 0.000 0.990 166 T CB 1.777 70.639 68.868 -0.010 0.000 0.991 166 T HN 0.438 nan 8.240 nan 0.000 0.440 167 P HA 0.074 nan 4.420 nan 0.000 0.260 167 P C 0.686 177.976 177.300 -0.016 0.000 1.185 167 P CA -0.152 62.930 63.100 -0.030 0.000 0.763 167 P CB 0.041 31.716 31.700 -0.042 0.000 0.776 168 C N 3.190 122.487 119.300 -0.005 0.000 3.183 168 C HA 0.530 4.984 4.460 -0.010 0.000 0.285 168 C C 0.660 175.644 174.990 -0.010 0.000 1.313 168 C CA -0.658 58.359 59.018 -0.001 0.000 1.711 168 C CB -1.576 26.172 27.740 0.014 0.000 2.135 168 C HN 0.550 nan 8.230 nan 0.000 0.651 169 I N -1.802 118.760 120.570 -0.013 0.000 2.865 169 I HA 0.710 4.874 4.170 -0.010 0.000 0.302 169 I C -0.504 175.601 176.117 -0.021 0.000 1.140 169 I CA -0.407 60.882 61.300 -0.017 0.000 1.021 169 I CB 1.982 39.973 38.000 -0.015 0.000 1.233 169 I HN -0.121 nan 8.210 nan 0.000 0.427 170 S N 2.159 117.847 115.700 -0.019 0.000 2.652 170 S HA 0.528 4.992 4.470 -0.010 0.000 0.270 170 S C 1.213 175.805 174.600 -0.013 0.000 1.243 170 S CA -0.070 58.119 58.200 -0.019 0.000 0.999 170 S CB 1.707 64.896 63.200 -0.019 0.000 0.973 170 S HN 0.866 nan 8.310 nan 0.000 0.544 171 A N 1.032 123.846 122.820 -0.010 0.000 2.070 171 A HA -0.107 4.207 4.320 -0.010 0.000 0.220 171 A C 1.578 179.187 177.584 0.042 0.000 1.159 171 A CA 1.496 53.533 52.037 -0.000 0.000 0.656 171 A CB -0.465 18.530 19.000 -0.008 0.000 0.800 171 A HN 0.715 nan 8.150 nan 0.000 0.453 172 K N -0.677 119.752 120.400 0.048 0.000 2.372 172 K HA 0.190 4.504 4.320 -0.010 0.000 0.200 172 K C -0.152 176.489 176.600 0.068 0.000 1.022 172 K CA 0.548 56.898 56.287 0.106 0.000 1.125 172 K CB 0.087 32.616 32.500 0.048 0.000 0.855 172 K HN 0.132 nan 8.250 nan 0.000 0.524 173 D N 0.552 120.975 120.400 0.038 0.000 2.340 173 D HA 0.167 4.801 4.640 -0.010 0.000 0.217 173 D C -0.283 176.054 176.300 0.061 0.000 1.081 173 D CA 0.117 54.129 54.000 0.020 0.000 0.842 173 D CB 0.500 41.296 40.800 -0.007 0.000 0.934 173 D HN 0.376 nan 8.370 nan 0.000 0.511 174 I N 0.171 120.793 120.570 0.087 0.000 2.647 174 I HA 0.331 4.495 4.170 -0.010 0.000 0.295 174 I C -1.644 174.505 176.117 0.053 0.000 1.078 174 I CA -0.827 60.495 61.300 0.037 0.000 1.048 174 I CB 2.399 40.335 38.000 -0.107 0.000 1.239 174 I HN -0.423 nan 8.210 nan 0.000 0.421 175 V N 7.056 126.997 119.914 0.044 0.000 2.525 175 V HA 0.389 4.503 4.120 -0.010 0.000 0.299 175 V C -1.074 175.085 176.094 0.110 0.000 1.034 175 V CA -0.508 61.845 62.300 0.089 0.000 0.863 175 V CB 1.516 33.457 31.823 0.197 0.000 0.999 175 V HN 0.536 nan 8.190 nan 0.000 0.423 176 Y N 4.645 125.069 120.300 0.207 0.000 2.301 176 Y HA 0.667 5.212 4.550 -0.009 0.000 0.325 176 Y C 0.324 176.389 175.900 0.275 0.000 1.203 176 Y CA -0.615 57.627 58.100 0.236 0.000 1.255 176 Y CB 1.346 39.900 38.460 0.156 0.000 1.232 176 Y HN 0.422 nan 8.280 nan 0.000 0.501 177 I N 1.347 122.159 120.570 0.404 0.000 2.548 177 I HA 0.414 4.578 4.170 -0.010 0.000 0.287 177 I C 0.341 176.563 176.117 0.176 0.000 1.103 177 I CA -0.447 61.018 61.300 0.274 0.000 1.049 177 I CB 2.100 40.181 38.000 0.134 0.000 1.232 177 I HN 0.794 nan 8.210 nan 0.000 0.429 178 G N 5.115 114.012 108.800 0.161 0.000 2.179 178 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.220 178 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.220 178 G C 0.078 175.012 174.900 0.056 0.000 0.990 178 G CA -0.676 44.477 45.100 0.089 0.000 0.646 178 G HN 0.461 nan 8.290 nan 0.000 0.517 179 L N 0.362 121.624 121.223 0.065 0.000 2.525 179 L HA 0.356 4.690 4.340 -0.010 0.000 0.278 179 L C 1.727 178.576 176.870 -0.035 0.000 1.218 179 L CA 1.181 56.004 54.840 -0.027 0.000 0.878 179 L CB 0.345 42.356 42.059 -0.080 0.000 1.127 179 L HN 0.555 nan 8.230 nan 0.000 0.492 180 R N 0.013 120.459 120.500 -0.090 0.000 2.425 180 R HA 0.214 4.548 4.340 -0.010 0.000 0.299 180 R C -0.735 175.520 176.300 -0.075 0.000 0.830 180 R CA -0.432 55.629 56.100 -0.065 0.000 1.052 180 R CB 0.254 30.529 30.300 -0.042 0.000 1.747 180 R HN 0.503 nan 8.270 nan 0.000 0.472 181 D N 1.258 121.598 120.400 -0.101 0.000 2.668 181 D HA 0.185 4.819 4.640 -0.010 0.000 0.247 181 D C -1.465 174.842 176.300 0.012 0.000 1.268 181 D CA -0.264 53.721 54.000 -0.026 0.000 0.842 181 D CB 1.628 42.446 40.800 0.031 0.000 1.399 181 D HN 0.020 nan 8.370 nan 0.000 0.530 182 V N 2.741 122.630 119.914 -0.040 0.000 2.398 182 V HA 0.368 4.482 4.120 -0.010 0.000 0.286 182 V C 0.537 176.611 176.094 -0.034 0.000 1.026 182 V CA -0.877 61.389 62.300 -0.056 0.000 0.868 182 V CB 1.570 33.324 31.823 -0.114 0.000 0.982 182 V HN 0.360 nan 8.190 nan 0.000 0.443 183 D N 5.863 126.253 120.400 -0.017 0.000 2.354 183 D HA 0.116 4.750 4.640 -0.010 0.000 0.238 183 D C -1.468 174.833 176.300 0.001 0.000 1.250 183 D CA -1.173 52.822 54.000 -0.008 0.000 0.911 183 D CB 0.856 41.654 40.800 -0.003 0.000 1.163 183 D HN 0.253 nan 8.370 nan 0.000 0.456 184 P HA -0.038 nan 4.420 nan 0.000 0.215 184 P C 1.373 178.718 177.300 0.076 0.000 1.157 184 P CA 1.348 64.463 63.100 0.025 0.000 0.859 184 P CB 0.120 31.818 31.700 -0.004 0.000 0.786 185 G N -0.050 108.774 108.800 0.040 0.000 2.432 185 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.219 185 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.219 185 G C 1.438 176.392 174.900 0.091 0.000 1.135 185 G CA 0.604 45.739 45.100 0.060 0.000 0.767 185 G HN 0.282 nan 8.290 nan 0.000 0.550 186 E N -0.612 119.609 120.200 0.033 0.000 2.072 186 E HA -0.129 4.215 4.350 -0.010 0.000 0.191 186 E C 2.151 178.725 176.600 -0.042 0.000 0.985 186 E CA 0.599 56.984 56.400 -0.026 0.000 0.801 186 E CB -0.303 29.353 29.700 -0.073 0.000 0.750 186 E HN 0.533 nan 8.360 nan 0.000 0.452 187 H N -0.187 118.825 119.070 -0.097 0.000 2.353 187 H HA -0.185 4.366 4.556 -0.010 0.000 0.300 187 H C 2.064 177.349 175.328 -0.072 0.000 1.090 187 H CA 1.635 57.603 56.048 -0.133 0.000 1.327 187 H CB -0.053 29.649 29.762 -0.100 0.000 1.383 187 H HN 0.218 nan 8.280 nan 0.000 0.508 188 Y N 1.306 121.584 120.300 -0.038 0.000 2.128 188 Y HA -0.209 4.335 4.550 -0.010 0.000 0.284 188 Y C 2.594 178.431 175.900 -0.105 0.000 1.154 188 Y CA 1.808 59.871 58.100 -0.061 0.000 1.149 188 Y CB -0.597 37.850 38.460 -0.022 0.000 0.976 188 Y HN 0.133 nan 8.280 nan 0.000 0.505 189 I N -0.448 120.051 120.570 -0.118 0.000 2.286 189 I HA -0.329 3.835 4.170 -0.010 0.000 0.248 189 I C 2.406 178.387 176.117 -0.227 0.000 1.115 189 I CA 1.178 62.373 61.300 -0.175 0.000 1.392 189 I CB -0.463 37.505 38.000 -0.054 0.000 1.065 189 I HN 0.292 nan 8.210 nan 0.000 0.418 190 L N 0.553 121.630 121.223 -0.243 0.000 2.012 190 L HA -0.229 4.105 4.340 -0.010 0.000 0.210 190 L C 2.625 179.367 176.870 -0.214 0.000 1.073 190 L CA 1.405 56.104 54.840 -0.236 0.000 0.748 190 L CB -0.512 41.297 42.059 -0.417 0.000 0.891 190 L HN 0.217 nan 8.230 nan 0.000 0.431 191 K N -0.819 119.386 120.400 -0.325 0.000 2.217 191 K HA -0.029 4.285 4.320 -0.010 0.000 0.202 191 K C 1.998 178.444 176.600 -0.257 0.000 1.051 191 K CA 1.184 57.316 56.287 -0.258 0.000 0.952 191 K CB -0.631 31.693 32.500 -0.293 0.000 0.736 191 K HN 0.300 nan 8.250 nan 0.000 0.453 192 T N 1.887 116.214 114.554 -0.379 0.000 2.851 192 T HA 0.056 4.400 4.350 -0.010 0.000 0.262 192 T C 1.785 176.365 174.700 -0.201 0.000 1.043 192 T CA 0.730 62.612 62.100 -0.363 0.000 1.140 192 T CB 0.012 68.519 68.868 -0.602 0.000 0.872 192 T HN 0.083 nan 8.240 nan 0.000 0.446 193 L N 0.555 121.680 121.223 -0.164 0.000 2.591 193 L HA 0.292 4.627 4.340 -0.010 0.000 0.228 193 L C 1.658 178.493 176.870 -0.058 0.000 1.133 193 L CA 0.074 54.858 54.840 -0.093 0.000 0.880 193 L CB -0.532 41.482 42.059 -0.074 0.000 1.033 193 L HN 0.452 nan 8.230 nan 0.000 0.450 194 G N 1.457 110.216 108.800 -0.069 0.000 2.273 194 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.280 194 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.280 194 G C 0.264 175.164 174.900 -0.001 0.000 1.047 194 G CA -0.269 44.809 45.100 -0.037 0.000 0.869 194 G HN 0.197 nan 8.290 nan 0.000 0.502 195 I N -0.163 120.422 120.570 0.025 0.000 2.618 195 I HA 0.161 4.325 4.170 -0.010 0.000 0.284 195 I C 0.919 177.087 176.117 0.084 0.000 1.146 195 I CA -0.299 61.046 61.300 0.076 0.000 1.425 195 I CB 0.931 39.009 38.000 0.129 0.000 1.383 195 I HN 0.191 nan 8.210 nan 0.000 0.562 196 K N 7.700 128.065 120.400 -0.059 0.000 2.339 196 K HA 0.264 4.578 4.320 -0.010 0.000 0.286 196 K C -1.034 175.499 176.600 -0.112 0.000 1.050 196 K CA 0.020 56.107 56.287 -0.334 0.000 0.956 196 K CB 0.323 32.332 32.500 -0.818 0.000 0.990 196 K HN 0.458 nan 8.250 nan 0.000 0.475 197 Y N 1.207 121.320 120.300 -0.312 0.000 2.571 197 Y HA 0.625 5.169 4.550 -0.010 0.000 0.341 197 Y C -1.515 174.128 175.900 -0.429 0.000 1.076 197 Y CA -1.575 56.439 58.100 -0.145 0.000 1.029 197 Y CB 1.085 39.537 38.460 -0.013 0.000 1.308 197 Y HN 0.308 nan 8.280 nan 0.000 0.461 198 F N 2.303 122.350 119.950 0.162 0.000 2.676 198 F HA 0.498 5.019 4.527 -0.010 0.000 0.371 198 F C 0.366 176.262 175.800 0.161 0.000 1.141 198 F CA -0.708 57.339 58.000 0.078 0.000 1.133 198 F CB 1.514 40.532 39.000 0.031 0.000 1.376 198 F HN 0.747 nan 8.300 nan 0.000 0.491 199 S N 2.121 118.012 115.700 0.317 0.000 2.633 199 S HA 0.190 4.654 4.470 -0.010 0.000 0.257 199 S C 1.392 176.091 174.600 0.165 0.000 1.265 199 S CA -0.713 57.616 58.200 0.215 0.000 0.980 199 S CB 0.672 63.983 63.200 0.184 0.000 1.017 199 S HN 0.489 nan 8.310 nan 0.000 0.577 200 M N 0.638 120.301 119.600 0.105 0.000 2.374 200 M HA -0.035 4.439 4.480 -0.010 0.000 0.264 200 M C 2.056 178.405 176.300 0.082 0.000 1.067 200 M CA 1.153 56.504 55.300 0.085 0.000 1.103 200 M CB -2.164 30.470 32.600 0.056 0.000 1.402 200 M HN 0.806 nan 8.290 nan 0.000 0.444 201 T N 0.183 114.788 114.554 0.086 0.000 2.857 201 T HA -0.105 4.240 4.350 -0.010 0.000 0.266 201 T C 1.664 176.414 174.700 0.083 0.000 1.048 201 T CA 1.259 63.403 62.100 0.073 0.000 1.139 201 T CB 0.000 68.909 68.868 0.068 0.000 0.874 201 T HN 0.308 nan 8.240 nan 0.000 0.455 202 E N 0.646 120.917 120.200 0.117 0.000 2.158 202 E HA 0.008 4.352 4.350 -0.010 0.000 0.191 202 E C 2.261 178.957 176.600 0.160 0.000 0.982 202 E CA 0.291 56.780 56.400 0.147 0.000 0.823 202 E CB -0.393 29.427 29.700 0.199 0.000 0.766 202 E HN 0.250 nan 8.360 nan 0.000 0.468 203 V N 1.597 121.595 119.914 0.141 0.000 2.358 203 V HA -0.227 3.887 4.120 -0.010 0.000 0.246 203 V C 1.440 177.563 176.094 0.050 0.000 1.047 203 V CA 1.876 64.225 62.300 0.082 0.000 1.035 203 V CB -0.436 31.430 31.823 0.071 0.000 0.658 203 V HN 0.222 nan 8.190 nan 0.000 0.452 204 D N -0.117 120.316 120.400 0.054 0.000 2.144 204 D HA -0.169 4.465 4.640 -0.010 0.000 0.199 204 D C 2.235 178.553 176.300 0.031 0.000 0.984 204 D CA 1.372 55.394 54.000 0.037 0.000 0.834 204 D CB -0.207 40.616 40.800 0.038 0.000 0.955 204 D HN 0.400 nan 8.370 nan 0.000 0.465 205 R N 0.586 121.111 120.500 0.042 0.000 2.061 205 R HA -0.043 4.291 4.340 -0.010 0.000 0.230 205 R C 2.351 178.668 176.300 0.029 0.000 1.140 205 R CA 0.958 57.079 56.100 0.035 0.000 0.940 205 R CB -0.220 30.105 30.300 0.043 0.000 0.839 205 R HN 0.148 nan 8.270 nan 0.000 0.429 206 L N -0.430 120.817 121.223 0.041 0.000 2.249 206 L HA 0.282 4.617 4.340 -0.010 0.000 0.207 206 L C 0.912 177.777 176.870 -0.008 0.000 1.090 206 L CA 0.385 55.240 54.840 0.026 0.000 0.802 206 L CB -0.231 41.859 42.059 0.052 0.000 0.947 206 L HN 0.584 nan 8.230 nan 0.000 0.453 207 G N 0.009 108.799 108.800 -0.017 0.000 2.697 207 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.686 207 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.686 207 G C 0.138 174.988 174.900 -0.084 0.000 1.179 207 G CA -0.520 44.548 45.100 -0.053 0.000 0.765 207 G HN -0.122 nan 8.290 nan 0.000 0.649 208 I N 1.971 122.471 120.570 -0.117 0.000 2.454 208 I HA -0.070 4.094 4.170 -0.010 0.000 0.254 208 I C 2.590 178.625 176.117 -0.137 0.000 1.156 208 I CA 2.771 63.998 61.300 -0.122 0.000 1.433 208 I CB -1.165 36.760 38.000 -0.126 0.000 1.082 208 I HN 0.836 nan 8.210 nan 0.000 0.432 209 G N 0.250 108.904 108.800 -0.243 0.000 2.414 209 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.215 209 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.215 209 G C 1.757 176.650 174.900 -0.011 0.000 1.188 209 G CA 0.855 45.873 45.100 -0.137 0.000 0.783 209 G HN 0.239 nan 8.290 nan 0.000 0.537 210 K N 0.253 120.620 120.400 -0.055 0.000 2.097 210 K HA 0.015 4.329 4.320 -0.010 0.000 0.206 210 K C 2.546 179.077 176.600 -0.116 0.000 1.049 210 K CA 0.920 57.181 56.287 -0.043 0.000 0.933 210 K CB -0.705 31.782 32.500 -0.022 0.000 0.717 210 K HN 0.152 nan 8.250 nan 0.000 0.442 211 V N 0.667 120.454 119.914 -0.212 0.000 2.252 211 V HA -0.329 3.785 4.120 -0.010 0.000 0.249 211 V C 2.376 178.141 176.094 -0.549 0.000 1.056 211 V CA 1.965 63.918 62.300 -0.577 0.000 1.022 211 V CB -0.421 31.111 31.823 -0.485 0.000 0.641 211 V HN 0.377 nan 8.190 nan 0.000 0.445 212 M N -0.730 118.740 119.600 -0.217 0.000 2.117 212 M HA -0.170 4.304 4.480 -0.010 0.000 0.262 212 M C 2.183 178.439 176.300 -0.072 0.000 1.065 212 M CA 1.725 56.960 55.300 -0.109 0.000 1.114 212 M CB -1.331 31.293 32.600 0.041 0.000 1.361 212 M HN 0.521 nan 8.290 nan 0.000 0.408 213 E N 0.472 120.654 120.200 -0.030 0.000 2.070 213 E HA -0.237 4.108 4.350 -0.010 0.000 0.197 213 E C 1.791 178.397 176.600 0.010 0.000 1.004 213 E CA 1.702 58.103 56.400 0.001 0.000 0.805 213 E CB 0.056 29.765 29.700 0.016 0.000 0.744 213 E HN 0.568 nan 8.360 nan 0.000 0.451 214 E N -0.542 119.653 120.200 -0.008 0.000 2.072 214 E HA -0.135 4.209 4.350 -0.010 0.000 0.191 214 E C 2.176 178.867 176.600 0.152 0.000 0.985 214 E CA 1.446 57.904 56.400 0.096 0.000 0.801 214 E CB -0.037 29.785 29.700 0.202 0.000 0.750 214 E HN 0.261 nan 8.360 nan 0.000 0.452 215 T N 1.712 116.285 114.554 0.030 0.000 2.622 215 T HA -0.140 4.204 4.350 -0.010 0.000 0.266 215 T C 1.973 176.765 174.700 0.153 0.000 1.047 215 T CA 0.962 63.136 62.100 0.123 0.000 1.159 215 T CB -0.270 68.591 68.868 -0.011 0.000 0.863 215 T HN 0.084 nan 8.240 nan 0.000 0.422 216 L N 0.802 122.065 121.223 0.066 0.000 2.083 216 L HA -0.105 4.229 4.340 -0.010 0.000 0.209 216 L C 2.855 179.762 176.870 0.062 0.000 1.083 216 L CA 1.158 56.027 54.840 0.048 0.000 0.752 216 L CB -0.609 41.453 42.059 0.003 0.000 0.899 216 L HN 0.295 nan 8.230 nan 0.000 0.433 217 S N -0.930 114.818 115.700 0.080 0.000 2.383 217 S HA -0.227 4.237 4.470 -0.010 0.000 0.227 217 S C 2.039 176.701 174.600 0.104 0.000 1.026 217 S CA 0.892 59.137 58.200 0.076 0.000 0.981 217 S CB -0.278 62.970 63.200 0.080 0.000 0.818 217 S HN 0.480 nan 8.310 nan 0.000 0.472 218 Y N 1.605 121.930 120.300 0.041 0.000 2.163 218 Y HA 0.096 4.640 4.550 -0.010 0.000 0.288 218 Y C 1.807 177.724 175.900 0.028 0.000 1.136 218 Y CA 1.657 59.783 58.100 0.044 0.000 1.147 218 Y CB -0.246 38.262 38.460 0.081 0.000 0.987 218 Y HN 0.245 nan 8.280 nan 0.000 0.509 219 L N -0.560 120.697 121.223 0.055 0.000 2.341 219 L HA -0.037 4.297 4.340 -0.010 0.000 0.214 219 L C 1.415 178.249 176.870 -0.060 0.000 1.115 219 L CA 0.562 55.378 54.840 -0.039 0.000 0.820 219 L CB -0.073 42.033 42.059 0.077 0.000 0.944 219 L HN 0.253 nan 8.230 nan 0.000 0.452 220 L N -1.671 119.534 121.223 -0.030 0.000 2.766 220 L HA 0.261 4.595 4.340 -0.010 0.000 0.242 220 L C 2.257 179.104 176.870 -0.039 0.000 1.136 220 L CA 0.061 54.881 54.840 -0.033 0.000 0.933 220 L CB -0.177 41.871 42.059 -0.018 0.000 1.241 220 L HN 0.113 nan 8.230 nan 0.000 0.522 221 G N 1.004 109.776 108.800 -0.048 0.000 2.587 221 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.217 221 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.217 221 G C 1.644 176.516 174.900 -0.047 0.000 1.240 221 G CA 0.515 45.591 45.100 -0.040 0.000 0.794 221 G HN 0.139 nan 8.290 nan 0.000 0.580 222 R N 0.877 121.335 120.500 -0.070 0.000 2.091 222 R HA 0.006 4.341 4.340 -0.010 0.000 0.238 222 R C 0.822 177.096 176.300 -0.044 0.000 1.136 222 R CA 1.596 57.662 56.100 -0.058 0.000 0.959 222 R CB -0.643 29.613 30.300 -0.073 0.000 0.856 222 R HN 0.711 nan 8.270 nan 0.000 0.437 223 K N -1.100 119.272 120.400 -0.046 0.000 2.639 223 K HA 0.253 4.567 4.320 -0.010 0.000 0.279 223 K C -1.250 175.330 176.600 -0.033 0.000 0.976 223 K CA -0.902 55.365 56.287 -0.033 0.000 0.861 223 K CB 1.264 33.747 32.500 -0.028 0.000 1.436 223 K HN -0.387 nan 8.250 nan 0.000 0.400 224 K N 2.427 122.811 120.400 -0.026 0.000 2.416 224 K HA 0.143 4.457 4.320 -0.010 0.000 0.283 224 K C -0.260 176.326 176.600 -0.023 0.000 1.037 224 K CA 0.137 56.408 56.287 -0.026 0.000 0.995 224 K CB 0.464 32.950 32.500 -0.024 0.000 0.938 224 K HN 0.779 nan 8.250 nan 0.000 0.475 225 R N 1.915 122.399 120.500 -0.027 0.000 2.808 225 R HA 0.548 4.883 4.340 -0.010 0.000 0.272 225 R C -2.885 173.393 176.300 -0.036 0.000 0.995 225 R CA -2.169 53.915 56.100 -0.026 0.000 0.917 225 R CB 0.142 30.425 30.300 -0.029 0.000 1.217 225 R HN 0.171 nan 8.270 nan 0.000 0.471 226 P HA 0.103 nan 4.420 nan 0.000 0.269 226 P C -0.670 176.616 177.300 -0.022 0.000 1.209 226 P CA 0.023 63.078 63.100 -0.074 0.000 0.776 226 P CB 0.494 32.081 31.700 -0.189 0.000 0.876 227 I N 2.077 122.667 120.570 0.032 0.000 2.493 227 I HA 0.315 4.480 4.170 -0.010 0.000 0.298 227 I C 0.100 176.329 176.117 0.187 0.000 0.998 227 I CA -0.651 60.694 61.300 0.075 0.000 1.137 227 I CB 1.432 39.451 38.000 0.031 0.000 1.310 227 I HN 0.418 nan 8.210 nan 0.000 0.445 228 H N 5.900 125.040 119.070 0.116 0.000 2.587 228 H HA 0.502 5.052 4.556 -0.010 0.000 0.325 228 H C -1.443 173.952 175.328 0.112 0.000 1.012 228 H CA -0.657 55.501 56.048 0.184 0.000 1.213 228 H CB 1.453 31.358 29.762 0.237 0.000 1.431 228 H HN 0.396 nan 8.280 nan 0.000 0.492 229 L N 4.686 125.759 121.223 -0.249 0.000 2.276 229 L HA 0.414 4.748 4.340 -0.010 0.000 0.286 229 L C -0.700 176.054 176.870 -0.194 0.000 1.024 229 L CA -0.041 54.724 54.840 -0.126 0.000 0.826 229 L CB 1.256 43.269 42.059 -0.077 0.000 1.211 229 L HN 0.564 nan 8.230 nan 0.000 0.422 230 S N 5.373 121.025 115.700 -0.079 0.000 2.434 230 S HA 0.423 4.887 4.470 -0.010 0.000 0.318 230 S C -0.818 173.655 174.600 -0.212 0.000 1.062 230 S CA -0.399 57.717 58.200 -0.141 0.000 1.116 230 S CB -0.283 62.756 63.200 -0.268 0.000 0.977 230 S HN 0.439 nan 8.310 nan 0.000 0.480 231 F N 4.743 124.549 119.950 -0.239 0.000 2.371 231 F HA 0.377 4.898 4.527 -0.010 0.000 0.363 231 F C 0.173 175.815 175.800 -0.264 0.000 1.122 231 F CA -1.339 56.539 58.000 -0.202 0.000 1.129 231 F CB 0.795 39.707 39.000 -0.147 0.000 1.173 231 F HN 0.434 nan 8.300 nan 0.000 0.489 232 D N 4.515 124.894 120.400 -0.035 0.000 2.249 232 D HA 0.127 4.761 4.640 -0.010 0.000 0.246 232 D C 1.180 177.628 176.300 0.247 0.000 1.114 232 D CA -0.195 53.776 54.000 -0.048 0.000 0.854 232 D CB 1.811 42.618 40.800 0.012 0.000 1.132 232 D HN 0.420 nan 8.370 nan 0.000 0.461 233 V N 1.716 121.756 119.914 0.211 0.000 2.759 233 V HA -0.145 3.969 4.120 -0.010 0.000 0.256 233 V C 1.367 177.597 176.094 0.228 0.000 1.080 233 V CA 1.722 64.169 62.300 0.245 0.000 1.101 233 V CB -0.751 31.140 31.823 0.115 0.000 0.698 233 V HN 0.574 nan 8.190 nan 0.000 0.477 234 D N 1.292 121.805 120.400 0.189 0.000 2.378 234 D HA 0.069 4.704 4.640 -0.010 0.000 0.227 234 D C 1.913 178.301 176.300 0.147 0.000 1.012 234 D CA 0.969 55.077 54.000 0.179 0.000 0.905 234 D CB -0.326 40.605 40.800 0.219 0.000 0.895 234 D HN 0.431 nan 8.370 nan 0.000 0.532 235 G N 0.237 109.127 108.800 0.150 0.000 2.403 235 G HA2 0.005 3.959 3.960 -0.010 0.000 0.216 235 G HA3 0.005 3.959 3.960 -0.010 0.000 0.216 235 G C 0.867 175.838 174.900 0.118 0.000 1.154 235 G CA 0.055 45.197 45.100 0.071 0.000 0.784 235 G HN 0.295 nan 8.290 nan 0.000 0.538 236 L N 0.497 121.852 121.223 0.220 0.000 2.453 236 L HA 0.256 4.591 4.340 -0.010 0.000 0.261 236 L C 0.188 177.209 176.870 0.252 0.000 1.179 236 L CA -0.834 54.159 54.840 0.255 0.000 0.813 236 L CB 0.773 43.014 42.059 0.302 0.000 1.110 236 L HN 0.080 nan 8.230 nan 0.000 0.466 237 D N 2.037 122.627 120.400 0.316 0.000 2.472 237 D HA 0.003 4.637 4.640 -0.010 0.000 0.237 237 D C -1.495 174.903 176.300 0.164 0.000 1.141 237 D CA -0.896 53.234 54.000 0.218 0.000 0.875 237 D CB 0.910 41.836 40.800 0.209 0.000 1.192 237 D HN 0.253 nan 8.370 nan 0.000 0.450 238 P HA -0.125 nan 4.420 nan 0.000 0.236 238 P C 0.543 177.821 177.300 -0.038 0.000 1.172 238 P CA 0.644 63.771 63.100 0.045 0.000 0.759 238 P CB -0.060 31.662 31.700 0.037 0.000 0.843 239 S N -2.427 113.162 115.700 -0.184 0.000 2.562 239 S HA 0.051 4.516 4.470 -0.010 0.000 0.221 239 S C 1.304 175.610 174.600 -0.491 0.000 0.975 239 S CA 0.200 58.168 58.200 -0.387 0.000 0.918 239 S CB -0.890 61.960 63.200 -0.583 0.000 0.772 239 S HN 0.007 nan 8.310 nan 0.000 0.531 240 F N 2.254 122.253 119.950 0.083 0.000 2.592 240 F HA 0.273 4.794 4.527 -0.009 0.000 0.280 240 F C 1.219 177.084 175.800 0.107 0.000 1.083 240 F CA 0.344 58.413 58.000 0.115 0.000 1.365 240 F CB -0.084 39.036 39.000 0.201 0.000 1.100 240 F HN 0.255 nan 8.300 nan 0.000 0.633 241 T N -1.290 113.419 114.554 0.258 0.000 3.410 241 T HA 0.298 4.642 4.350 -0.010 0.000 0.328 241 T C -2.145 172.626 174.700 0.118 0.000 1.567 241 T CA -1.691 60.514 62.100 0.175 0.000 1.626 241 T CB 1.013 69.989 68.868 0.181 0.000 0.939 241 T HN -0.127 nan 8.240 nan 0.000 0.656 242 P HA 0.097 nan 4.420 nan 0.000 0.220 242 P C 0.879 178.215 177.300 0.060 0.000 1.152 242 P CA 0.376 63.510 63.100 0.058 0.000 0.812 242 P CB -0.063 31.655 31.700 0.031 0.000 0.792 243 A N 0.245 123.101 122.820 0.060 0.000 3.052 243 A HA 0.319 4.633 4.320 -0.010 0.000 0.266 243 A C 0.345 177.968 177.584 0.064 0.000 1.855 243 A CA 0.455 52.525 52.037 0.054 0.000 1.473 243 A CB -1.428 17.600 19.000 0.046 0.000 1.038 243 A HN 0.194 nan 8.150 nan 0.000 0.619 244 T N -1.017 113.581 114.554 0.074 0.000 2.894 244 T HA 0.512 4.856 4.350 -0.010 0.000 0.309 244 T C 1.344 176.100 174.700 0.094 0.000 1.208 244 T CA 0.260 62.413 62.100 0.089 0.000 1.016 244 T CB 1.338 70.272 68.868 0.110 0.000 1.192 244 T HN 0.497 nan 8.240 nan 0.000 0.491 245 G N 1.203 110.068 108.800 0.109 0.000 2.418 245 G HA2 0.016 3.970 3.960 -0.010 0.000 0.217 245 G HA3 0.016 3.970 3.960 -0.010 0.000 0.217 245 G C 0.746 175.721 174.900 0.124 0.000 1.158 245 G CA 1.333 46.501 45.100 0.113 0.000 0.771 245 G HN 0.982 nan 8.290 nan 0.000 0.545 246 T N -0.063 114.579 114.554 0.148 0.000 3.427 246 T HA 0.532 4.876 4.350 -0.010 0.000 0.306 246 T C -2.810 172.023 174.700 0.222 0.000 1.733 246 T CA -1.728 60.464 62.100 0.153 0.000 1.599 246 T CB 2.057 70.954 68.868 0.048 0.000 0.964 246 T HN 0.084 nan 8.240 nan 0.000 0.701 247 P HA 0.444 nan 4.420 nan 0.000 0.275 247 P C -0.756 176.612 177.300 0.112 0.000 1.228 247 P CA -0.413 62.766 63.100 0.132 0.000 0.786 247 P CB 1.557 33.314 31.700 0.094 0.000 0.927 248 V N 2.973 122.935 119.914 0.080 0.000 2.569 248 V HA 0.175 4.289 4.120 -0.010 0.000 0.301 248 V C 0.767 176.881 176.094 0.034 0.000 1.044 248 V CA -1.041 61.287 62.300 0.046 0.000 0.874 248 V CB 1.619 33.442 31.823 0.001 0.000 1.002 248 V HN 0.547 nan 8.190 nan 0.000 0.424 249 V N 1.665 121.595 119.914 0.028 0.000 3.287 249 V HA 0.691 4.806 4.120 -0.010 0.000 0.306 249 V C 1.239 177.348 176.094 0.025 0.000 1.103 249 V CA 0.699 63.013 62.300 0.022 0.000 1.159 249 V CB 0.420 32.251 31.823 0.013 0.000 1.036 249 V HN 2.169 nan 8.190 nan 0.000 0.487 250 G N 1.310 110.130 108.800 0.032 0.000 2.225 250 G HA2 0.012 3.967 3.960 -0.010 0.000 0.264 250 G HA3 0.012 3.967 3.960 -0.010 0.000 0.264 250 G C 0.406 175.340 174.900 0.057 0.000 1.060 250 G CA 0.234 45.359 45.100 0.041 0.000 0.833 250 G HN 1.843 nan 8.290 nan 0.000 0.498 251 G N -1.274 107.576 108.800 0.083 0.000 2.537 251 G HA2 0.679 4.633 3.960 -0.010 0.000 0.297 251 G HA3 0.679 4.633 3.960 -0.010 0.000 0.297 251 G C 0.453 175.438 174.900 0.142 0.000 1.310 251 G CA -1.148 44.015 45.100 0.104 0.000 1.027 251 G HN 0.678 nan 8.290 nan 0.000 0.505 252 L N 0.854 122.161 121.223 0.140 0.000 2.453 252 L HA 0.232 4.566 4.340 -0.010 0.000 0.272 252 L C 1.552 178.537 176.870 0.192 0.000 1.182 252 L CA -0.532 54.388 54.840 0.133 0.000 0.858 252 L CB 0.694 42.812 42.059 0.099 0.000 1.120 252 L HN 0.720 nan 8.230 nan 0.000 0.474 253 T N -1.122 113.523 114.554 0.152 0.000 2.726 253 T HA -0.006 4.339 4.350 -0.010 0.000 0.294 253 T C 0.959 175.522 174.700 -0.227 0.000 1.013 253 T CA -0.139 62.033 62.100 0.119 0.000 0.996 253 T CB 0.502 69.445 68.868 0.126 0.000 1.016 253 T HN 0.497 nan 8.240 nan 0.000 0.529 254 Y N 1.186 120.875 120.300 -1.017 0.000 2.128 254 Y HA -0.111 4.433 4.550 -0.010 0.000 0.284 254 Y C 2.897 178.598 175.900 -0.332 0.000 1.154 254 Y CA 1.699 59.288 58.100 -0.853 0.000 1.149 254 Y CB -0.230 37.571 38.460 -1.099 0.000 0.976 254 Y HN 0.612 nan 8.280 nan 0.000 0.505 255 R N 0.143 120.597 120.500 -0.077 0.000 2.080 255 R HA -0.196 4.139 4.340 -0.010 0.000 0.236 255 R C 2.191 178.490 176.300 -0.002 0.000 1.137 255 R CA 2.089 58.184 56.100 -0.008 0.000 0.943 255 R CB -0.376 29.940 30.300 0.027 0.000 0.846 255 R HN 0.486 nan 8.270 nan 0.000 0.431 256 E N -0.539 119.661 120.200 0.001 0.000 2.153 256 E HA -0.139 4.206 4.350 -0.010 0.000 0.194 256 E C 2.068 178.708 176.600 0.067 0.000 0.988 256 E CA 1.009 57.441 56.400 0.053 0.000 0.811 256 E CB -0.177 29.547 29.700 0.040 0.000 0.746 256 E HN 0.518 nan 8.360 nan 0.000 0.466 257 G N 1.453 110.249 108.800 -0.006 0.000 2.421 257 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.216 257 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.216 257 G C 1.572 176.451 174.900 -0.036 0.000 1.171 257 G CA 0.494 45.613 45.100 0.032 0.000 0.775 257 G HN 0.095 nan 8.290 nan 0.000 0.543 258 L N -1.184 119.943 121.223 -0.159 0.000 2.156 258 L HA 0.012 4.346 4.340 -0.010 0.000 0.208 258 L C 2.573 179.417 176.870 -0.044 0.000 1.095 258 L CA 0.806 55.557 54.840 -0.148 0.000 0.770 258 L CB -0.397 41.555 42.059 -0.179 0.000 0.914 258 L HN 0.275 nan 8.230 nan 0.000 0.439 259 Y N 0.871 121.129 120.300 -0.069 0.000 2.224 259 Y HA -0.231 4.314 4.550 -0.009 0.000 0.289 259 Y C 2.355 178.237 175.900 -0.030 0.000 1.146 259 Y CA 1.366 59.441 58.100 -0.042 0.000 1.182 259 Y CB -0.097 38.340 38.460 -0.037 0.000 0.983 259 Y HN 0.020 nan 8.280 nan 0.000 0.524 260 I N -0.441 120.133 120.570 0.006 0.000 2.179 260 I HA -0.348 3.816 4.170 -0.010 0.000 0.242 260 I C 2.462 178.525 176.117 -0.091 0.000 1.088 260 I CA 2.056 63.337 61.300 -0.032 0.000 1.357 260 I CB -0.762 37.274 38.000 0.060 0.000 1.051 260 I HN 0.348 nan 8.210 nan 0.000 0.409 261 T N -2.004 112.515 114.554 -0.058 0.000 2.857 261 T HA -0.103 4.242 4.350 -0.010 0.000 0.266 261 T C 1.618 176.254 174.700 -0.107 0.000 1.048 261 T CA 0.951 63.002 62.100 -0.083 0.000 1.139 261 T CB -0.421 68.382 68.868 -0.108 0.000 0.874 261 T HN 0.387 nan 8.240 nan 0.000 0.455 262 E N 0.920 121.031 120.200 -0.149 0.000 2.110 262 E HA -0.125 4.220 4.350 -0.010 0.000 0.193 262 E C 2.493 179.015 176.600 -0.129 0.000 0.988 262 E CA 1.035 57.364 56.400 -0.118 0.000 0.804 262 E CB -0.048 29.558 29.700 -0.157 0.000 0.745 262 E HN 0.476 nan 8.360 nan 0.000 0.458 263 E N 0.735 120.758 120.200 -0.295 0.000 2.072 263 E HA -0.128 4.216 4.350 -0.010 0.000 0.191 263 E C 2.191 178.699 176.600 -0.153 0.000 0.985 263 E CA 0.676 56.907 56.400 -0.281 0.000 0.801 263 E CB -0.159 29.295 29.700 -0.411 0.000 0.750 263 E HN 0.328 nan 8.360 nan 0.000 0.452 264 I N 0.503 121.001 120.570 -0.120 0.000 2.179 264 I HA -0.313 3.851 4.170 -0.010 0.000 0.242 264 I C 2.500 178.566 176.117 -0.085 0.000 1.088 264 I CA 1.219 62.468 61.300 -0.087 0.000 1.357 264 I CB -0.409 37.549 38.000 -0.069 0.000 1.051 264 I HN 0.085 nan 8.210 nan 0.000 0.409 265 Y N 2.320 122.525 120.300 -0.158 0.000 2.081 265 Y HA -0.326 4.218 4.550 -0.011 0.000 0.280 265 Y C 2.393 178.233 175.900 -0.100 0.000 1.163 265 Y CA 1.721 59.735 58.100 -0.143 0.000 1.135 265 Y CB -0.423 37.947 38.460 -0.150 0.000 0.970 265 Y HN 0.000 nan 8.280 nan 0.000 0.498 266 K N -0.474 119.739 120.400 -0.312 0.000 2.360 266 K HA -0.158 4.156 4.320 -0.010 0.000 0.201 266 K C 2.075 178.504 176.600 -0.285 0.000 1.046 266 K CA 1.581 57.661 56.287 -0.346 0.000 0.940 266 K CB -0.401 32.016 32.500 -0.139 0.000 0.748 266 K HN 0.640 nan 8.250 nan 0.000 0.465 267 T N -2.529 111.891 114.554 -0.223 0.000 2.867 267 T HA -0.045 4.299 4.350 -0.010 0.000 0.268 267 T C 1.676 176.269 174.700 -0.178 0.000 1.057 267 T CA 1.249 63.255 62.100 -0.157 0.000 1.136 267 T CB -0.288 68.515 68.868 -0.109 0.000 0.874 267 T HN 0.371 nan 8.240 nan 0.000 0.466 268 G N 1.003 109.651 108.800 -0.252 0.000 2.179 268 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.260 268 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.260 268 G C 0.603 175.433 174.900 -0.118 0.000 0.977 268 G CA 0.424 45.391 45.100 -0.221 0.000 0.641 268 G HN 0.600 nan 8.290 nan 0.000 0.533 269 L N -0.123 121.042 121.223 -0.097 0.000 2.667 269 L HA 0.436 4.770 4.340 -0.010 0.000 0.232 269 L C 1.194 178.042 176.870 -0.036 0.000 1.138 269 L CA -0.564 54.241 54.840 -0.059 0.000 0.921 269 L CB 0.316 42.344 42.059 -0.051 0.000 1.180 269 L HN 0.270 nan 8.230 nan 0.000 0.487 270 L N 0.504 121.703 121.223 -0.040 0.000 2.534 270 L HA 0.002 4.336 4.340 -0.010 0.000 0.271 270 L C 1.079 177.961 176.870 0.020 0.000 1.178 270 L CA 0.920 55.749 54.840 -0.019 0.000 0.907 270 L CB 0.754 42.776 42.059 -0.061 0.000 1.164 270 L HN 0.173 nan 8.230 nan 0.000 0.482 271 S N 1.857 117.590 115.700 0.055 0.000 2.631 271 S HA 0.497 4.961 4.470 -0.010 0.000 0.246 271 S C 0.535 175.088 174.600 -0.080 0.000 1.068 271 S CA 0.142 58.365 58.200 0.038 0.000 0.995 271 S CB 0.462 63.708 63.200 0.077 0.000 0.944 271 S HN 0.815 nan 8.310 nan 0.000 0.529 272 G N 1.374 110.162 108.800 -0.021 0.000 2.719 272 G HA2 0.671 4.625 3.960 -0.010 0.000 0.298 272 G HA3 0.671 4.625 3.960 -0.010 0.000 0.298 272 G C -1.963 172.758 174.900 -0.298 0.000 1.433 272 G CA -0.584 44.417 45.100 -0.165 0.000 1.034 272 G HN 0.280 nan 8.290 nan 0.000 0.517 273 L N 1.354 122.444 121.223 -0.221 0.000 2.431 273 L HA 0.725 5.059 4.340 -0.010 0.000 0.266 273 L C -1.635 175.161 176.870 -0.124 0.000 0.978 273 L CA -0.705 54.010 54.840 -0.208 0.000 0.822 273 L CB 2.458 44.463 42.059 -0.091 0.000 1.310 273 L HN 0.377 nan 8.230 nan 0.000 0.409 274 D N 5.434 125.761 120.400 -0.121 0.000 2.502 274 D HA 0.480 5.114 4.640 -0.010 0.000 0.249 274 D C -0.872 175.409 176.300 -0.031 0.000 1.092 274 D CA 0.136 54.117 54.000 -0.032 0.000 0.839 274 D CB 2.348 43.155 40.800 0.013 0.000 1.264 274 D HN 0.282 nan 8.370 nan 0.000 0.511 275 I N 3.451 124.004 120.570 -0.028 0.000 2.428 275 I HA 0.209 4.373 4.170 -0.010 0.000 0.279 275 I C -0.193 175.895 176.117 -0.048 0.000 1.040 275 I CA -0.268 61.004 61.300 -0.047 0.000 1.171 275 I CB 0.501 38.465 38.000 -0.059 0.000 1.312 275 I HN 0.100 nan 8.210 nan 0.000 0.470 276 M N 3.880 123.419 119.600 -0.102 0.000 2.705 276 M HA 0.512 4.986 4.480 -0.010 0.000 0.311 276 M C 0.706 176.965 176.300 -0.068 0.000 1.214 276 M CA -0.511 54.710 55.300 -0.131 0.000 0.920 276 M CB 1.250 33.618 32.600 -0.386 0.000 1.687 276 M HN 0.404 nan 8.290 nan 0.000 0.481 277 E N -1.245 118.951 120.200 -0.007 0.000 3.286 277 E HA -0.116 4.228 4.350 -0.010 0.000 0.292 277 E C -0.768 175.868 176.600 0.060 0.000 0.928 277 E CA 0.316 56.749 56.400 0.056 0.000 0.982 277 E CB -2.255 27.493 29.700 0.080 0.000 1.500 277 E HN 0.532 nan 8.360 nan 0.000 0.441 278 V N 2.247 122.187 119.914 0.042 0.000 2.415 278 V HA 0.130 4.244 4.120 -0.010 0.000 0.267 278 V C 0.788 176.909 176.094 0.044 0.000 1.042 278 V CA 0.003 62.329 62.300 0.043 0.000 1.000 278 V CB 0.840 32.680 31.823 0.029 0.000 1.015 278 V HN 0.129 nan 8.190 nan 0.000 0.478 279 N N 7.391 126.119 118.700 0.047 0.000 2.696 279 N HA 0.356 5.090 4.740 -0.010 0.000 0.246 279 N C -2.002 173.529 175.510 0.034 0.000 1.057 279 N CA -2.032 51.041 53.050 0.038 0.000 0.867 279 N CB 2.311 40.822 38.487 0.040 0.000 1.141 279 N HN 0.187 nan 8.380 nan 0.000 0.517 280 P HA -0.060 nan 4.420 nan 0.000 0.219 280 P C 0.942 178.256 177.300 0.022 0.000 1.146 280 P CA 1.083 64.199 63.100 0.026 0.000 0.808 280 P CB 0.429 32.144 31.700 0.024 0.000 0.779 281 S N -0.861 114.851 115.700 0.019 0.000 2.447 281 S HA -0.020 4.444 4.470 -0.010 0.000 0.233 281 S C 1.534 176.144 174.600 0.017 0.000 1.006 281 S CA 0.832 59.041 58.200 0.015 0.000 0.957 281 S CB -0.775 62.431 63.200 0.010 0.000 0.773 281 S HN 0.197 nan 8.310 nan 0.000 0.507 282 L N 1.076 122.312 121.223 0.023 0.000 2.591 282 L HA 0.203 4.537 4.340 -0.010 0.000 0.228 282 L C 1.352 178.238 176.870 0.026 0.000 1.133 282 L CA -0.361 54.494 54.840 0.026 0.000 0.880 282 L CB -0.690 41.390 42.059 0.035 0.000 1.033 282 L HN 0.220 nan 8.230 nan 0.000 0.450 283 G N 0.276 109.091 108.800 0.025 0.000 2.398 283 G HA2 0.075 4.029 3.960 -0.010 0.000 0.246 283 G HA3 0.075 4.029 3.960 -0.010 0.000 0.246 283 G C 0.612 175.523 174.900 0.017 0.000 1.289 283 G CA -0.306 44.808 45.100 0.023 0.000 0.869 283 G HN 0.222 nan 8.290 nan 0.000 0.543 284 K N 0.032 120.441 120.400 0.015 0.000 2.366 284 K HA 0.066 4.380 4.320 -0.010 0.000 0.198 284 K C 1.174 177.779 176.600 0.008 0.000 1.044 284 K CA 1.139 57.432 56.287 0.010 0.000 0.973 284 K CB 0.141 32.646 32.500 0.008 0.000 0.767 284 K HN 0.679 nan 8.250 nan 0.000 0.475 285 T N -4.039 110.520 114.554 0.009 0.000 2.843 285 T HA 0.244 4.588 4.350 -0.010 0.000 0.302 285 T C -2.667 172.039 174.700 0.010 0.000 1.232 285 T CA -1.791 60.313 62.100 0.007 0.000 1.009 285 T CB 1.952 70.823 68.868 0.004 0.000 1.254 285 T HN -0.351 nan 8.240 nan 0.000 0.504 286 P HA -0.014 nan 4.420 nan 0.000 0.222 286 P C 1.356 178.663 177.300 0.012 0.000 1.147 286 P CA 0.512 63.619 63.100 0.011 0.000 0.790 286 P CB 0.225 31.930 31.700 0.009 0.000 0.780 287 E N 0.600 120.806 120.200 0.010 0.000 2.112 287 E HA -0.173 4.171 4.350 -0.010 0.000 0.190 287 E C 1.618 178.228 176.600 0.016 0.000 0.979 287 E CA 1.145 57.551 56.400 0.011 0.000 0.814 287 E CB -0.174 29.529 29.700 0.005 0.000 0.762 287 E HN 0.318 nan 8.360 nan 0.000 0.460 288 E N 0.113 120.322 120.200 0.015 0.000 2.150 288 E HA -0.111 4.233 4.350 -0.010 0.000 0.193 288 E C 2.205 178.824 176.600 0.032 0.000 0.985 288 E CA 0.979 57.392 56.400 0.021 0.000 0.814 288 E CB 0.187 29.897 29.700 0.017 0.000 0.752 288 E HN 0.111 nan 8.360 nan 0.000 0.466 289 V N 1.431 121.361 119.914 0.027 0.000 2.307 289 V HA -0.242 3.872 4.120 -0.010 0.000 0.245 289 V C 2.749 178.862 176.094 0.033 0.000 1.045 289 V CA 2.250 64.567 62.300 0.030 0.000 1.024 289 V CB -0.879 30.958 31.823 0.023 0.000 0.651 289 V HN 0.482 nan 8.190 nan 0.000 0.449 290 T N -1.281 113.290 114.554 0.029 0.000 2.904 290 T HA -0.216 4.128 4.350 -0.010 0.000 0.267 290 T C 1.974 176.699 174.700 0.042 0.000 1.059 290 T CA 1.279 63.397 62.100 0.030 0.000 1.137 290 T CB -0.371 68.510 68.868 0.022 0.000 0.879 290 T HN 0.368 nan 8.240 nan 0.000 0.467 291 R N 0.970 121.497 120.500 0.046 0.000 2.096 291 R HA -0.097 4.237 4.340 -0.010 0.000 0.235 291 R C 2.210 178.571 176.300 0.102 0.000 1.127 291 R CA 1.799 57.940 56.100 0.068 0.000 0.968 291 R CB -0.731 29.604 30.300 0.058 0.000 0.861 291 R HN 0.450 nan 8.270 nan 0.000 0.440 292 T N 0.242 114.846 114.554 0.084 0.000 2.770 292 T HA -0.054 4.291 4.350 -0.010 0.000 0.263 292 T C 1.837 176.579 174.700 0.070 0.000 1.039 292 T CA 1.317 63.471 62.100 0.091 0.000 1.142 292 T CB -0.098 68.812 68.868 0.072 0.000 0.868 292 T HN 0.025 nan 8.240 nan 0.000 0.435 293 V N 2.568 122.513 119.914 0.051 0.000 2.427 293 V HA -0.143 3.972 4.120 -0.010 0.000 0.248 293 V C 2.447 178.562 176.094 0.036 0.000 1.051 293 V CA 1.319 63.639 62.300 0.033 0.000 1.048 293 V CB -0.651 31.188 31.823 0.027 0.000 0.666 293 V HN 0.412 nan 8.190 nan 0.000 0.456 294 N N 0.338 119.072 118.700 0.056 0.000 2.069 294 N HA -0.144 4.590 4.740 -0.010 0.000 0.191 294 N C 1.948 177.520 175.510 0.102 0.000 1.031 294 N CA 2.085 55.175 53.050 0.068 0.000 0.852 294 N CB -0.643 37.886 38.487 0.070 0.000 1.018 294 N HN 0.451 nan 8.380 nan 0.000 0.423 295 T N 0.919 115.565 114.554 0.154 0.000 2.777 295 T HA -0.030 4.314 4.350 -0.010 0.000 0.266 295 T C 1.943 176.622 174.700 -0.035 0.000 1.040 295 T CA 1.316 63.533 62.100 0.195 0.000 1.141 295 T CB -0.362 68.679 68.868 0.288 0.000 0.868 295 T HN 0.336 nan 8.240 nan 0.000 0.444 296 A N 0.781 123.576 122.820 -0.043 0.000 1.972 296 A HA -0.030 4.285 4.320 -0.010 0.000 0.219 296 A C 2.548 180.051 177.584 -0.134 0.000 1.169 296 A CA 1.154 53.113 52.037 -0.130 0.000 0.635 296 A CB -0.882 18.076 19.000 -0.070 0.000 0.810 296 A HN 0.364 nan 8.150 nan 0.000 0.446 297 V N -0.468 119.407 119.914 -0.065 0.000 2.379 297 V HA -0.164 3.950 4.120 -0.010 0.000 0.245 297 V C 3.043 179.093 176.094 -0.073 0.000 1.044 297 V CA 1.661 63.932 62.300 -0.050 0.000 1.036 297 V CB -1.008 30.809 31.823 -0.011 0.000 0.664 297 V HN 0.607 nan 8.190 nan 0.000 0.453 298 A N 0.113 122.891 122.820 -0.069 0.000 1.892 298 A HA -0.232 4.082 4.320 -0.010 0.000 0.218 298 A C 2.051 179.511 177.584 -0.206 0.000 1.188 298 A CA 2.193 54.172 52.037 -0.096 0.000 0.631 298 A CB -0.603 18.374 19.000 -0.039 0.000 0.822 298 A HN 0.440 nan 8.150 nan 0.000 0.447 299 I N 0.070 120.453 120.570 -0.311 0.000 2.394 299 I HA -0.153 4.011 4.170 -0.010 0.000 0.251 299 I C 2.483 178.413 176.117 -0.313 0.000 1.136 299 I CA 1.863 62.924 61.300 -0.398 0.000 1.425 299 I CB -0.718 36.872 38.000 -0.683 0.000 1.079 299 I HN 0.274 nan 8.210 nan 0.000 0.425 300 T N 0.377 114.794 114.554 -0.228 0.000 2.770 300 T HA -0.064 4.280 4.350 -0.010 0.000 0.263 300 T C 1.998 176.677 174.700 -0.035 0.000 1.039 300 T CA 1.082 63.111 62.100 -0.119 0.000 1.142 300 T CB -0.335 68.523 68.868 -0.017 0.000 0.868 300 T HN 0.225 nan 8.240 nan 0.000 0.435 301 L N 0.851 122.057 121.223 -0.027 0.000 2.131 301 L HA -0.067 4.267 4.340 -0.010 0.000 0.210 301 L C 3.026 179.833 176.870 -0.105 0.000 1.092 301 L CA 0.987 55.826 54.840 -0.000 0.000 0.759 301 L CB -0.709 41.334 42.059 -0.027 0.000 0.903 301 L HN 0.262 nan 8.230 nan 0.000 0.435 302 A N -0.648 122.069 122.820 -0.172 0.000 1.898 302 A HA -0.217 4.097 4.320 -0.010 0.000 0.216 302 A C 2.394 179.802 177.584 -0.293 0.000 1.181 302 A CA 1.687 53.592 52.037 -0.220 0.000 0.620 302 A CB -1.109 17.773 19.000 -0.196 0.000 0.819 302 A HN 0.523 nan 8.150 nan 0.000 0.442 303 C N -1.754 117.337 119.300 -0.347 0.000 2.403 303 C HA -0.100 4.354 4.460 -0.010 0.000 0.282 303 C C 1.474 176.089 174.990 -0.626 0.000 1.297 303 C CA 0.595 59.304 59.018 -0.516 0.000 1.785 303 C CB -1.616 25.645 27.740 -0.799 0.000 1.963 303 C HN 0.569 nan 8.230 nan 0.000 0.507 304 F N 0.055 119.895 119.950 -0.184 0.000 2.750 304 F HA 0.440 4.963 4.527 -0.007 0.000 0.297 304 F C 1.546 176.982 175.800 -0.607 0.000 1.138 304 F CA 0.538 58.407 58.000 -0.219 0.000 1.346 304 F CB -0.336 38.601 39.000 -0.106 0.000 0.965 304 F HN 0.281 nan 8.300 nan 0.000 0.514 305 G N -0.352 107.733 108.800 -1.193 0.000 2.481 305 G HA2 -0.201 3.754 3.960 -0.010 0.000 0.200 305 G HA3 -0.201 3.754 3.960 -0.010 0.000 0.200 305 G C -0.060 174.511 174.900 -0.549 0.000 1.012 305 G CA -0.597 43.762 45.100 -1.235 0.000 0.676 305 G HN 0.106 nan 8.290 nan 0.000 0.488 306 L N 2.444 123.472 121.223 -0.325 0.000 2.698 306 L HA 0.530 4.864 4.340 -0.010 0.000 0.272 306 L C 0.710 177.485 176.870 -0.159 0.000 1.154 306 L CA 1.255 55.987 54.840 -0.179 0.000 0.964 306 L CB -0.179 41.809 42.059 -0.118 0.000 1.272 306 L HN 0.707 nan 8.230 nan 0.000 0.483 307 A N 5.872 128.627 122.820 -0.109 0.000 2.324 307 A HA 0.484 4.798 4.320 -0.010 0.000 0.330 307 A C 1.060 178.625 177.584 -0.031 0.000 1.165 307 A CA -0.645 51.354 52.037 -0.063 0.000 0.813 307 A CB 0.847 19.826 19.000 -0.035 0.000 1.197 307 A HN 0.827 nan 8.150 nan 0.000 0.484 308 R N 0.336 120.829 120.500 -0.012 0.000 2.235 308 R HA -0.097 4.237 4.340 -0.010 0.000 0.213 308 R C 1.230 177.537 176.300 0.011 0.000 1.059 308 R CA 1.629 57.733 56.100 0.007 0.000 0.997 308 R CB 0.111 30.427 30.300 0.025 0.000 0.884 308 R HN 0.950 nan 8.270 nan 0.000 0.462 309 E N -0.508 119.699 120.200 0.012 0.000 2.489 309 E HA 0.147 4.492 4.350 -0.010 0.000 0.193 309 E C 0.494 177.100 176.600 0.010 0.000 1.057 309 E CA 0.307 56.717 56.400 0.016 0.000 0.866 309 E CB 0.496 30.210 29.700 0.023 0.000 0.916 309 E HN 0.174 nan 8.360 nan 0.000 0.500 310 G N -0.036 108.764 108.800 0.000 0.000 2.497 310 G HA2 -0.050 3.905 3.960 -0.010 0.000 0.686 310 G HA3 -0.050 3.905 3.960 -0.010 0.000 0.686 310 G C -1.472 173.423 174.900 -0.009 0.000 1.288 310 G CA -0.560 44.538 45.100 -0.004 0.000 0.899 310 G HN 0.197 nan 8.290 nan 0.000 0.608 311 N N -0.552 118.142 118.700 -0.010 0.000 2.494 311 N HA 0.822 5.557 4.740 -0.010 0.000 0.270 311 N C -0.742 174.782 175.510 0.023 0.000 1.285 311 N CA -0.436 52.594 53.050 -0.034 0.000 0.812 311 N CB 2.017 40.480 38.487 -0.040 0.000 1.557 311 N HN 1.214 nan 8.380 nan 0.000 0.487 312 H N -1.990 117.081 119.070 0.001 0.000 3.094 312 H HA 0.508 5.059 4.556 -0.010 0.000 0.346 312 H C -1.530 173.897 175.328 0.165 0.000 1.238 312 H CA -0.989 55.084 56.048 0.042 0.000 1.209 312 H CB 0.794 30.490 29.762 -0.110 0.000 1.911 312 H HN 0.037 nan 8.280 nan 0.000 0.540 313 K N 2.397 123.075 120.400 0.463 0.000 2.202 313 K HA 0.205 4.519 4.320 -0.010 0.000 0.264 313 K C -2.267 174.543 176.600 0.350 0.000 1.010 313 K CA -2.336 54.121 56.287 0.283 0.000 0.940 313 K CB 0.463 33.077 32.500 0.191 0.000 0.983 313 K HN 0.620 nan 8.250 nan 0.000 0.475 314 P HA 0.035 nan 4.420 nan 0.000 0.238 314 P C -0.412 176.950 177.300 0.103 0.000 1.679 314 P CA 0.331 63.528 63.100 0.161 0.000 1.080 314 P CB -0.610 31.141 31.700 0.085 0.000 1.961 315 I N -2.397 118.237 120.570 0.105 0.000 3.279 315 I HA 0.585 4.749 4.170 -0.010 0.000 0.315 315 I C -1.226 174.858 176.117 -0.056 0.000 1.225 315 I CA -1.494 59.778 61.300 -0.047 0.000 0.947 315 I CB 2.350 40.221 38.000 -0.215 0.000 1.293 315 I HN -0.286 nan 8.210 nan 0.000 0.468 316 D N 1.244 121.581 120.400 -0.106 0.000 2.428 316 D HA 0.301 4.935 4.640 -0.010 0.000 0.221 316 D C -0.015 176.225 176.300 -0.100 0.000 1.123 316 D CA -0.122 53.848 54.000 -0.049 0.000 0.869 316 D CB 0.435 41.219 40.800 -0.027 0.000 1.032 316 D HN 0.528 nan 8.370 nan 0.000 0.506 317 Y N 2.251 122.518 120.300 -0.056 0.000 2.571 317 Y HA 0.077 4.621 4.550 -0.010 0.000 0.294 317 Y C 1.034 176.912 175.900 -0.036 0.000 1.141 317 Y CA 0.341 58.413 58.100 -0.047 0.000 1.308 317 Y CB 0.226 38.644 38.460 -0.070 0.000 1.002 317 Y HN 0.278 nan 8.280 nan 0.000 0.551 318 L N 0.000 121.275 121.223 0.087 0.000 2.949 318 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 318 L CA 0.000 54.868 54.840 0.047 0.000 0.813 318 L CB 0.000 42.078 42.059 0.032 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502