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 3dx9_1_B DATA FIRST_RESID 2 DATA SEQUENCE TGVSQNPRHK ITKRGQNVTF RcDPISEHNR XXXXXXXLYW YRQTLGQGPE DATA SEQUENCE FLTYFQNEAQ XXXXLEKSRL LSDRFSAERP XKGSFSTLEI QRTEQGDSAM DATA SEQUENCE YLcASRYRDD SYNEQFFGPG TRLTVLEDLK NVFPPEVAVF EPSEAEISHT DATA SEQUENCE QKATLVcLAT GFYPDHVELS WWVNGKEVHS GVCTDPQPLK EQPALNDSRY DATA SEQUENCE ALSSRLRVSA TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE DATA SEQUENCE AWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.815 174.700 0.191 0.000 1.109 2 T CA 0.000 62.179 62.100 0.131 0.000 1.349 2 T CB 0.000 68.911 68.868 0.072 0.000 0.612 3 G N 1.743 110.554 108.800 0.019 0.000 3.774 3 G HA2 0.517 4.469 3.960 -0.012 0.000 0.287 3 G HA3 0.517 4.469 3.960 -0.012 0.000 0.287 3 G C 0.080 174.927 174.900 -0.088 0.000 1.030 3 G CA -0.023 45.040 45.100 -0.062 0.000 0.824 3 G HN 0.407 nan 8.290 nan 0.000 0.518 4 V N 1.693 121.579 119.914 -0.047 0.000 2.686 4 V HA 0.565 4.678 4.120 -0.012 0.000 0.295 4 V C 0.496 176.583 176.094 -0.011 0.000 1.057 4 V CA -0.374 61.896 62.300 -0.050 0.000 1.012 4 V CB 1.377 33.183 31.823 -0.027 0.000 1.006 4 V HN 0.433 nan 8.190 nan 0.000 0.477 5 S N 3.913 119.604 115.700 -0.015 0.000 2.600 5 S HA 0.810 5.272 4.470 -0.012 0.000 0.300 5 S C -0.988 173.624 174.600 0.020 0.000 1.087 5 S CA -0.900 57.304 58.200 0.008 0.000 0.965 5 S CB 2.209 65.413 63.200 0.006 0.000 1.089 5 S HN 0.680 nan 8.310 nan 0.000 0.496 6 Q N 0.547 120.369 119.800 0.037 0.000 2.389 6 Q HA 0.544 4.877 4.340 -0.012 0.000 0.277 6 Q C -1.572 174.466 176.000 0.064 0.000 1.082 6 Q CA -0.843 54.999 55.803 0.065 0.000 0.810 6 Q CB 2.182 30.960 28.738 0.068 0.000 1.374 6 Q HN 0.716 nan 8.270 nan 0.000 0.422 7 N N 2.225 120.982 118.700 0.096 0.000 2.397 7 N HA 0.409 5.142 4.740 -0.012 0.000 0.291 7 N C -2.747 172.835 175.510 0.119 0.000 1.065 7 N CA -1.150 51.947 53.050 0.079 0.000 0.884 7 N CB 2.441 40.966 38.487 0.064 0.000 1.551 7 N HN 0.340 nan 8.380 nan 0.000 0.487 8 P HA 0.303 nan 4.420 nan 0.000 0.293 8 P C 0.621 177.906 177.300 -0.024 0.000 1.304 8 P CA -0.310 62.796 63.100 0.010 0.000 0.767 8 P CB 1.701 33.380 31.700 -0.035 0.000 1.247 9 R N -0.498 120.008 120.500 0.010 0.000 2.153 9 R HA -0.018 4.315 4.340 -0.012 0.000 0.218 9 R C 0.892 177.208 176.300 0.027 0.000 1.072 9 R CA 1.293 57.397 56.100 0.006 0.000 0.990 9 R CB -0.478 29.826 30.300 0.006 0.000 0.889 9 R HN 0.724 nan 8.270 nan 0.000 0.452 10 H N -2.959 116.061 119.070 -0.084 0.000 3.037 10 H HA 0.527 5.076 4.556 -0.012 0.000 0.336 10 H C -1.787 173.545 175.328 0.007 0.000 1.323 10 H CA -1.121 54.894 56.048 -0.054 0.000 1.159 10 H CB 1.032 30.803 29.762 0.014 0.000 1.882 10 H HN -0.105 nan 8.280 nan 0.000 0.535 11 K N 2.411 122.727 120.400 -0.140 0.000 2.571 11 K HA 0.438 4.750 4.320 -0.012 0.000 0.252 11 K C -1.972 174.672 176.600 0.074 0.000 0.956 11 K CA -0.384 55.834 56.287 -0.114 0.000 0.822 11 K CB 1.144 33.685 32.500 0.068 0.000 1.286 11 K HN 0.670 nan 8.250 nan 0.000 0.439 12 I N 4.755 125.374 120.570 0.082 0.000 2.355 12 I HA 0.370 4.532 4.170 -0.012 0.000 0.288 12 I C -0.189 175.991 176.117 0.104 0.000 0.999 12 I CA -0.713 60.663 61.300 0.126 0.000 1.163 12 I CB 1.788 39.882 38.000 0.156 0.000 1.316 12 I HN 0.721 nan 8.210 nan 0.000 0.454 13 T N 2.415 117.031 114.554 0.103 0.000 2.950 13 T HA 0.464 4.807 4.350 -0.012 0.000 0.288 13 T C -0.280 174.476 174.700 0.093 0.000 1.035 13 T CA -1.015 61.133 62.100 0.080 0.000 1.028 13 T CB 2.486 71.381 68.868 0.045 0.000 1.109 13 T HN 0.413 nan 8.240 nan 0.000 0.514 14 K N -0.155 120.291 120.400 0.076 0.000 2.102 14 K HA 0.314 4.626 4.320 -0.012 0.000 0.244 14 K C 1.607 178.236 176.600 0.050 0.000 1.021 14 K CA -0.831 55.500 56.287 0.073 0.000 0.913 14 K CB 0.602 33.139 32.500 0.063 0.000 1.062 14 K HN 0.513 nan 8.250 nan 0.000 0.485 15 R N 0.636 121.165 120.500 0.048 0.000 2.097 15 R HA -0.168 4.164 4.340 -0.012 0.000 0.236 15 R C 2.059 178.363 176.300 0.007 0.000 1.135 15 R CA 2.056 58.176 56.100 0.033 0.000 0.934 15 R CB -0.849 29.472 30.300 0.034 0.000 0.846 15 R HN 0.928 nan 8.270 nan 0.000 0.431 16 G N 1.838 110.640 108.800 0.003 0.000 2.450 16 G HA2 -0.206 3.746 3.960 -0.012 0.000 0.220 16 G HA3 -0.206 3.746 3.960 -0.012 0.000 0.220 16 G C 0.633 175.512 174.900 -0.034 0.000 1.130 16 G CA 0.409 45.501 45.100 -0.014 0.000 0.760 16 G HN 0.248 nan 8.290 nan 0.000 0.557 17 Q N 0.891 120.673 119.800 -0.031 0.000 2.421 17 Q HA 0.157 4.489 4.340 -0.012 0.000 0.255 17 Q C -0.240 175.706 176.000 -0.090 0.000 1.013 17 Q CA -0.203 55.572 55.803 -0.048 0.000 0.895 17 Q CB 0.373 29.094 28.738 -0.029 0.000 1.271 17 Q HN 0.214 nan 8.270 nan 0.000 0.460 18 N N -0.118 118.518 118.700 -0.106 0.000 2.515 18 N HA 0.491 5.224 4.740 -0.012 0.000 0.279 18 N C -0.705 174.696 175.510 -0.181 0.000 1.164 18 N CA -0.357 52.597 53.050 -0.160 0.000 0.982 18 N CB 1.320 39.721 38.487 -0.144 0.000 1.170 18 N HN 0.190 nan 8.380 nan 0.000 0.474 19 V N 0.243 119.987 119.914 -0.284 0.000 2.932 19 V HA 0.491 4.603 4.120 -0.012 0.000 0.307 19 V C -0.845 174.924 176.094 -0.541 0.000 1.147 19 V CA -0.529 61.557 62.300 -0.357 0.000 0.951 19 V CB 2.492 34.081 31.823 -0.389 0.000 1.031 19 V HN 0.723 nan 8.190 nan 0.000 0.426 20 T N 4.729 118.997 114.554 -0.476 0.000 2.928 20 T HA 0.703 5.046 4.350 -0.012 0.000 0.296 20 T C -1.189 173.359 174.700 -0.253 0.000 1.000 20 T CA -0.249 61.588 62.100 -0.439 0.000 0.989 20 T CB 0.961 69.709 68.868 -0.200 0.000 1.005 20 T HN 0.259 nan 8.240 nan 0.000 0.442 21 F N 1.592 121.496 119.950 -0.075 0.000 2.483 21 F HA 0.773 5.293 4.527 -0.011 0.000 0.329 21 F C 0.552 176.433 175.800 0.134 0.000 1.064 21 F CA -1.752 56.265 58.000 0.029 0.000 0.986 21 F CB 1.318 40.352 39.000 0.057 0.000 1.218 21 F HN 0.360 nan 8.300 nan 0.000 0.484 22 R N 0.525 121.267 120.500 0.404 0.000 2.750 22 R HA 0.774 5.107 4.340 -0.012 0.000 0.281 22 R C -1.892 174.621 176.300 0.354 0.000 0.972 22 R CA -0.464 55.841 56.100 0.342 0.000 0.912 22 R CB 1.813 32.213 30.300 0.166 0.000 1.187 22 R HN 0.899 nan 8.270 nan 0.000 0.464 23 c N 3.060 121.851 118.600 0.318 0.000 2.431 23 c HA 0.543 5.105 4.570 -0.012 0.000 0.321 23 c C -1.442 172.703 174.090 0.092 0.000 1.202 23 c CA -0.556 55.842 56.329 0.115 0.000 1.398 23 c CB 1.268 43.680 42.510 -0.164 0.000 2.047 23 c HN 0.842 nan 8.230 nan 0.000 0.465 24 D N 7.648 128.075 120.400 0.044 0.000 2.414 24 D HA 0.374 5.007 4.640 -0.012 0.000 0.232 24 D C -2.166 174.123 176.300 -0.020 0.000 1.070 24 D CA -0.544 53.483 54.000 0.045 0.000 0.839 24 D CB 2.391 43.213 40.800 0.036 0.000 1.079 24 D HN 0.517 nan 8.370 nan 0.000 0.521 25 P HA 0.215 nan 4.420 nan 0.000 0.275 25 P C 0.357 177.558 177.300 -0.165 0.000 1.266 25 P CA -0.480 62.569 63.100 -0.086 0.000 0.793 25 P CB 1.454 33.131 31.700 -0.038 0.000 1.074 26 I N 0.221 120.566 120.570 -0.374 0.000 2.648 26 I HA -0.034 4.129 4.170 -0.012 0.000 0.284 26 I C 1.459 177.367 176.117 -0.349 0.000 1.153 26 I CA 0.117 61.092 61.300 -0.542 0.000 1.426 26 I CB 0.184 37.524 38.000 -1.100 0.000 1.381 26 I HN 0.357 nan 8.210 nan 0.000 0.571 27 S N 6.022 121.621 115.700 -0.169 0.000 2.642 27 S HA -0.110 4.352 4.470 -0.012 0.000 0.308 27 S C 0.849 175.510 174.600 0.101 0.000 1.255 27 S CA 0.336 58.521 58.200 -0.025 0.000 1.057 27 S CB -0.063 63.129 63.200 -0.012 0.000 0.785 27 S HN 0.766 nan 8.310 nan 0.000 0.500 28 E N 1.448 121.722 120.200 0.123 0.000 3.496 28 E HA -0.228 4.115 4.350 -0.012 0.000 0.300 28 E C -0.396 176.353 176.600 0.248 0.000 0.877 28 E CA 0.895 57.399 56.400 0.173 0.000 1.050 28 E CB -2.127 27.706 29.700 0.222 0.000 1.532 28 E HN 0.890 nan 8.360 nan 0.000 0.447 29 H N 1.097 120.218 119.070 0.085 0.000 3.160 29 H HA 0.064 4.613 4.556 -0.012 0.000 0.257 29 H C 1.569 176.892 175.328 -0.010 0.000 1.140 29 H CA -0.412 55.684 56.048 0.079 0.000 1.492 29 H CB 0.498 30.312 29.762 0.088 0.000 1.529 29 H HN 0.047 nan 8.280 nan 0.000 0.490 30 N N 2.908 121.595 118.700 -0.022 0.000 2.139 30 N HA -0.219 4.514 4.740 -0.012 0.000 0.199 30 N C 0.411 175.915 175.510 -0.011 0.000 1.003 30 N CA 1.682 54.700 53.050 -0.054 0.000 0.892 30 N CB 0.276 38.692 38.487 -0.120 0.000 1.039 30 N HN 0.598 nan 8.380 nan 0.000 0.461 40 Y N 2.241 122.559 120.300 0.029 0.000 2.509 40 Y HA 0.590 5.133 4.550 -0.012 0.000 0.341 40 Y C -0.932 174.885 175.900 -0.139 0.000 1.038 40 Y CA -0.296 57.836 58.100 0.054 0.000 1.089 40 Y CB 1.875 40.388 38.460 0.088 0.000 1.241 40 Y HN 0.459 nan 8.280 nan 0.000 0.468 41 W N 1.876 123.230 121.300 0.089 0.000 2.656 41 W HA 0.607 5.261 4.660 -0.011 0.000 0.327 41 W C -1.504 174.895 176.519 -0.201 0.000 1.041 41 W CA -0.700 56.685 57.345 0.066 0.000 1.229 41 W CB 1.275 30.779 29.460 0.074 0.000 1.397 41 W HN 0.382 nan 8.180 nan 0.000 0.479 42 Y N 1.631 122.194 120.300 0.439 0.000 2.570 42 Y HA 0.601 5.145 4.550 -0.011 0.000 0.345 42 Y C 0.205 176.233 175.900 0.213 0.000 1.014 42 Y CA -1.597 56.669 58.100 0.277 0.000 1.063 42 Y CB 1.982 40.610 38.460 0.281 0.000 1.272 42 Y HN 0.335 nan 8.280 nan 0.000 0.477 43 R N 1.356 121.963 120.500 0.177 0.000 2.778 43 R HA 0.721 5.054 4.340 -0.012 0.000 0.277 43 R C -1.635 174.620 176.300 -0.075 0.000 0.977 43 R CA -0.937 55.076 56.100 -0.146 0.000 0.950 43 R CB 2.343 32.373 30.300 -0.449 0.000 1.165 43 R HN 0.794 nan 8.270 nan 0.000 0.474 44 Q N 1.426 121.135 119.800 -0.152 0.000 2.315 44 Q HA 0.338 4.671 4.340 -0.012 0.000 0.273 44 Q C -1.504 174.434 176.000 -0.103 0.000 1.053 44 Q CA -0.679 55.071 55.803 -0.089 0.000 0.817 44 Q CB 2.728 31.425 28.738 -0.069 0.000 1.326 44 Q HN 0.896 nan 8.270 nan 0.000 0.423 45 T N -0.029 114.486 114.554 -0.065 0.000 2.942 45 T HA 0.489 4.831 4.350 -0.012 0.000 0.289 45 T C -0.375 174.304 174.700 -0.034 0.000 1.044 45 T CA -0.917 61.156 62.100 -0.045 0.000 1.023 45 T CB 1.034 69.891 68.868 -0.018 0.000 1.123 45 T HN 0.531 nan 8.240 nan 0.000 0.512 46 L N 2.147 123.356 121.223 -0.023 0.000 2.559 46 L HA 0.408 4.740 4.340 -0.012 0.000 0.274 46 L C 1.342 178.207 176.870 -0.009 0.000 1.205 46 L CA 2.004 56.833 54.840 -0.018 0.000 0.907 46 L CB -0.807 41.251 42.059 -0.003 0.000 1.153 46 L HN 1.222 nan 8.230 nan 0.000 0.490 47 G N 2.747 111.536 108.800 -0.018 0.000 2.159 47 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.256 47 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.256 47 G C 0.262 175.149 174.900 -0.020 0.000 0.977 47 G CA 0.411 45.502 45.100 -0.015 0.000 0.652 47 G HN 0.695 nan 8.290 nan 0.000 0.531 48 Q N -0.659 119.125 119.800 -0.028 0.000 2.458 48 Q HA 0.602 4.934 4.340 -0.012 0.000 0.282 48 Q C 0.566 176.539 176.000 -0.045 0.000 1.106 48 Q CA -0.485 55.301 55.803 -0.028 0.000 0.814 48 Q CB 1.995 30.724 28.738 -0.015 0.000 1.425 48 Q HN 0.391 nan 8.270 nan 0.000 0.437 49 G N 1.085 109.859 108.800 -0.044 0.000 2.537 49 G HA2 0.414 4.367 3.960 -0.012 0.000 0.273 49 G HA3 0.414 4.367 3.960 -0.012 0.000 0.273 49 G C -2.485 172.384 174.900 -0.051 0.000 1.189 49 G CA -0.916 44.143 45.100 -0.069 0.000 0.881 49 G HN 0.283 nan 8.290 nan 0.000 0.535 50 P HA 0.152 nan 4.420 nan 0.000 0.268 50 P C -0.495 176.896 177.300 0.152 0.000 1.205 50 P CA 0.200 63.291 63.100 -0.015 0.000 0.771 50 P CB 0.839 32.400 31.700 -0.233 0.000 0.858 51 E N 1.840 122.179 120.200 0.232 0.000 2.151 51 E HA 0.299 4.642 4.350 -0.012 0.000 0.275 51 E C -0.890 175.924 176.600 0.358 0.000 0.936 51 E CA -0.916 55.632 56.400 0.246 0.000 0.777 51 E CB 0.460 30.224 29.700 0.105 0.000 1.108 51 E HN 0.303 nan 8.360 nan 0.000 0.401 52 F N 4.996 125.088 119.950 0.237 0.000 2.538 52 F HA 0.087 4.606 4.527 -0.013 0.000 0.371 52 F C -0.090 175.710 175.800 0.001 0.000 1.087 52 F CA 0.297 58.324 58.000 0.045 0.000 1.250 52 F CB 0.408 39.436 39.000 0.046 0.000 1.110 52 F HN 0.518 nan 8.300 nan 0.000 0.570 53 L N 3.054 123.707 121.223 -0.949 0.000 2.379 53 L HA 0.268 4.600 4.340 -0.012 0.000 0.190 53 L C 0.654 176.868 176.870 -1.094 0.000 1.111 53 L CA 0.460 54.859 54.840 -0.734 0.000 0.820 53 L CB 0.022 41.901 42.059 -0.299 0.000 1.046 53 L HN 0.670 nan 8.230 nan 0.000 0.485 54 T N -1.693 112.215 114.554 -1.076 0.000 2.830 54 T HA 0.458 4.800 4.350 -0.012 0.000 0.322 54 T C -2.124 172.563 174.700 -0.022 0.000 1.501 54 T CA -0.473 61.306 62.100 -0.535 0.000 1.036 54 T CB 1.565 70.274 68.868 -0.265 0.000 1.379 54 T HN 0.144 nan 8.240 nan 0.000 0.493 55 Y N 0.753 121.062 120.300 0.016 0.000 2.588 55 Y HA 0.866 5.409 4.550 -0.012 0.000 0.343 55 Y C -2.227 173.502 175.900 -0.285 0.000 1.065 55 Y CA -1.737 56.352 58.100 -0.018 0.000 1.038 55 Y CB 1.033 39.544 38.460 0.085 0.000 1.297 55 Y HN 0.541 nan 8.280 nan 0.000 0.467 56 F N 1.656 121.558 119.950 -0.079 0.000 2.508 56 F HA 0.550 5.069 4.527 -0.012 0.000 0.325 56 F C -0.410 175.326 175.800 -0.108 0.000 1.090 56 F CA -0.699 57.212 58.000 -0.148 0.000 0.945 56 F CB 2.325 41.281 39.000 -0.074 0.000 1.156 56 F HN 0.524 nan 8.300 nan 0.000 0.463 57 Q N 3.232 123.070 119.800 0.064 0.000 2.339 57 Q HA 0.440 4.773 4.340 -0.012 0.000 0.268 57 Q C -0.180 175.849 176.000 0.047 0.000 1.027 57 Q CA -0.426 55.409 55.803 0.053 0.000 0.759 57 Q CB 0.647 29.404 28.738 0.030 0.000 1.244 57 Q HN 0.687 nan 8.270 nan 0.000 0.464 58 N N 2.415 121.130 118.700 0.024 0.000 1.188 58 N HA -0.322 4.411 4.740 -0.012 0.000 0.128 58 N C -0.091 175.422 175.510 0.006 0.000 0.759 58 N CA 2.032 55.079 53.050 -0.005 0.000 0.905 58 N CB -0.836 37.643 38.487 -0.014 0.000 1.156 58 N HN 0.725 nan 8.380 nan 0.000 0.553 59 E N 0.121 120.321 120.200 0.000 0.000 2.502 59 E HA 0.431 4.774 4.350 -0.012 0.000 0.194 59 E C -0.003 176.697 176.600 0.165 0.000 1.062 59 E CA 0.792 57.199 56.400 0.011 0.000 0.867 59 E CB 0.190 29.873 29.700 -0.029 0.000 0.888 59 E HN 0.574 nan 8.360 nan 0.000 0.510 60 A N 1.565 124.473 122.820 0.146 0.000 2.366 60 A HA 0.210 4.523 4.320 -0.012 0.000 0.322 60 A C 0.119 177.692 177.584 -0.019 0.000 1.397 60 A CA -0.539 51.538 52.037 0.067 0.000 0.984 60 A CB 0.163 19.160 19.000 -0.004 0.000 1.149 60 A HN 0.104 nan 8.150 nan 0.000 0.540 67 E N 0.962 120.951 120.200 -0.350 0.000 2.321 67 E HA 0.528 4.870 4.350 -0.012 0.000 0.281 67 E C -1.616 175.025 176.600 0.069 0.000 0.910 67 E CA -0.589 55.791 56.400 -0.032 0.000 0.770 67 E CB 2.377 32.178 29.700 0.168 0.000 1.225 67 E HN 0.555 nan 8.360 nan 0.000 0.417 68 K N 2.114 122.552 120.400 0.062 0.000 2.324 68 K HA 0.476 4.789 4.320 -0.012 0.000 0.253 68 K C -0.650 176.019 176.600 0.115 0.000 0.932 68 K CA -0.771 55.530 56.287 0.023 0.000 0.799 68 K CB 1.826 34.282 32.500 -0.073 0.000 1.154 68 K HN 0.423 nan 8.250 nan 0.000 0.425 69 S N 2.414 118.181 115.700 0.111 0.000 2.576 69 S HA 0.146 4.609 4.470 -0.012 0.000 0.276 69 S C 0.582 175.210 174.600 0.047 0.000 1.339 69 S CA -0.569 57.733 58.200 0.170 0.000 1.039 69 S CB 1.141 64.462 63.200 0.201 0.000 0.902 69 S HN 0.719 nan 8.310 nan 0.000 0.516 70 R N 0.862 121.398 120.500 0.060 0.000 2.397 70 R HA 0.030 4.363 4.340 -0.012 0.000 0.213 70 R C 1.369 177.673 176.300 0.006 0.000 1.102 70 R CA 0.518 56.635 56.100 0.029 0.000 1.040 70 R CB -0.840 29.481 30.300 0.035 0.000 0.844 70 R HN 0.624 nan 8.270 nan 0.000 0.478 71 L N 0.451 121.667 121.223 -0.013 0.000 1.882 71 L HA -0.047 4.285 4.340 -0.012 0.000 0.222 71 L C 0.331 177.122 176.870 -0.133 0.000 1.095 71 L CA 1.164 55.964 54.840 -0.068 0.000 0.794 71 L CB -0.498 41.507 42.059 -0.090 0.000 0.886 71 L HN 0.118 nan 8.230 nan 0.000 0.429 72 L N 1.226 122.285 121.223 -0.274 0.000 3.176 72 L HA -0.218 4.115 4.340 -0.012 0.000 0.334 72 L C 0.961 177.804 176.870 -0.044 0.000 1.074 72 L CA 0.223 54.861 54.840 -0.336 0.000 0.865 72 L CB -1.090 40.829 42.059 -0.233 0.000 1.320 72 L HN 0.548 nan 8.230 nan 0.000 0.553 73 S N 2.104 117.889 115.700 0.142 0.000 2.626 73 S HA -0.016 4.447 4.470 -0.012 0.000 0.257 73 S C 1.063 175.778 174.600 0.192 0.000 1.288 73 S CA -0.079 58.241 58.200 0.200 0.000 0.980 73 S CB 1.111 64.468 63.200 0.262 0.000 0.975 73 S HN 0.699 nan 8.310 nan 0.000 0.577 74 D N 0.069 120.533 120.400 0.107 0.000 2.310 74 D HA 0.034 4.666 4.640 -0.012 0.000 0.212 74 D C 2.000 178.322 176.300 0.037 0.000 0.965 74 D CA 0.763 54.799 54.000 0.060 0.000 0.879 74 D CB -0.052 40.764 40.800 0.027 0.000 0.921 74 D HN 0.494 nan 8.370 nan 0.000 0.510 75 R N -1.071 119.449 120.500 0.034 0.000 2.237 75 R HA 0.012 4.344 4.340 -0.012 0.000 0.219 75 R C 0.240 176.384 176.300 -0.260 0.000 1.080 75 R CA 0.303 56.331 56.100 -0.120 0.000 0.995 75 R CB -0.018 30.174 30.300 -0.181 0.000 0.875 75 R HN 0.131 nan 8.270 nan 0.000 0.462 76 F N 0.525 120.419 119.950 -0.093 0.000 2.404 76 F HA 0.237 4.757 4.527 -0.012 0.000 0.339 76 F C 0.386 176.110 175.800 -0.127 0.000 1.105 76 F CA -0.569 57.350 58.000 -0.135 0.000 1.087 76 F CB 1.647 40.575 39.000 -0.120 0.000 1.143 76 F HN -0.161 nan 8.300 nan 0.000 0.491 77 S N 1.593 117.288 115.700 -0.007 0.000 2.614 77 S HA 0.836 5.299 4.470 -0.012 0.000 0.275 77 S C -1.120 173.452 174.600 -0.048 0.000 1.161 77 S CA -0.924 57.263 58.200 -0.021 0.000 0.969 77 S CB 1.401 64.581 63.200 -0.034 0.000 1.059 77 S HN 0.877 nan 8.310 nan 0.000 0.482 78 A N 2.072 124.897 122.820 0.009 0.000 2.304 78 A HA 0.837 5.150 4.320 -0.012 0.000 0.314 78 A C -0.399 177.362 177.584 0.296 0.000 1.187 78 A CA -0.500 51.589 52.037 0.087 0.000 0.810 78 A CB 1.053 20.118 19.000 0.109 0.000 1.183 78 A HN 0.783 nan 8.150 nan 0.000 0.487 79 E N 0.528 120.842 120.200 0.191 0.000 2.263 79 E HA 0.696 5.039 4.350 -0.012 0.000 0.264 79 E C -0.352 176.154 176.600 -0.158 0.000 0.923 79 E CA -0.507 55.959 56.400 0.111 0.000 0.802 79 E CB 1.329 31.060 29.700 0.052 0.000 1.228 79 E HN 0.513 nan 8.360 nan 0.000 0.417 80 R N 2.884 123.179 120.500 -0.343 0.000 2.797 80 R HA 0.217 4.549 4.340 -0.012 0.000 0.230 80 R C -2.617 173.413 176.300 -0.450 0.000 1.591 80 R CA -1.331 54.391 56.100 -0.631 0.000 1.501 80 R CB 0.562 30.099 30.300 -1.272 0.000 1.524 80 R HN 0.404 nan 8.270 nan 0.000 0.711 84 G N 2.128 110.777 108.800 -0.252 0.000 2.337 84 G HA2 -0.389 3.564 3.960 -0.012 0.000 0.290 84 G HA3 -0.389 3.564 3.960 -0.012 0.000 0.290 84 G C 0.440 175.221 174.900 -0.199 0.000 1.003 84 G CA 1.484 46.464 45.100 -0.201 0.000 0.825 84 G HN 0.557 nan 8.290 nan 0.000 0.509 85 S N -0.604 114.915 115.700 -0.302 0.000 3.609 85 S HA 0.726 5.189 4.470 -0.012 0.000 0.182 85 S C 0.837 175.314 174.600 -0.204 0.000 0.942 85 S CA 0.113 58.197 58.200 -0.195 0.000 1.310 85 S CB 0.068 63.204 63.200 -0.106 0.000 1.020 85 S HN 1.335 nan 8.310 nan 0.000 0.841 86 F N 2.493 122.403 119.950 -0.066 0.000 2.545 86 F HA 0.710 5.229 4.527 -0.012 0.000 0.348 86 F C 0.197 175.951 175.800 -0.076 0.000 1.163 86 F CA -0.370 57.598 58.000 -0.053 0.000 1.331 86 F CB 0.273 39.261 39.000 -0.020 0.000 1.138 86 F HN 0.446 nan 8.300 nan 0.000 0.602 87 S N 1.023 116.831 115.700 0.180 0.000 2.521 87 S HA 0.645 5.108 4.470 -0.012 0.000 0.295 87 S C -0.702 174.165 174.600 0.444 0.000 1.098 87 S CA -0.344 57.948 58.200 0.154 0.000 0.999 87 S CB 1.045 64.327 63.200 0.138 0.000 1.034 87 S HN 1.089 nan 8.310 nan 0.000 0.483 88 T N 2.404 117.156 114.554 0.330 0.000 2.859 88 T HA 0.700 5.043 4.350 -0.012 0.000 0.281 88 T C -0.749 173.991 174.700 0.067 0.000 1.005 88 T CA -0.790 61.462 62.100 0.254 0.000 1.025 88 T CB 1.281 70.243 68.868 0.156 0.000 0.977 88 T HN 0.476 nan 8.240 nan 0.000 0.458 89 L N 1.874 123.006 121.223 -0.152 0.000 2.325 89 L HA 0.569 4.902 4.340 -0.012 0.000 0.281 89 L C -0.252 176.370 176.870 -0.413 0.000 1.004 89 L CA -0.522 54.045 54.840 -0.454 0.000 0.823 89 L CB 1.418 42.898 42.059 -0.966 0.000 1.236 89 L HN 0.924 nan 8.230 nan 0.000 0.415 90 E N 5.421 125.421 120.200 -0.334 0.000 2.151 90 E HA 0.473 4.816 4.350 -0.012 0.000 0.275 90 E C -1.313 175.020 176.600 -0.445 0.000 0.936 90 E CA -0.532 55.647 56.400 -0.368 0.000 0.777 90 E CB 1.048 30.611 29.700 -0.228 0.000 1.108 90 E HN 0.641 nan 8.360 nan 0.000 0.401 91 I N 4.413 124.624 120.570 -0.597 0.000 2.362 91 I HA 0.210 4.373 4.170 -0.012 0.000 0.289 91 I C 0.240 176.058 176.117 -0.499 0.000 0.994 91 I CA -0.730 60.134 61.300 -0.726 0.000 1.158 91 I CB 1.514 38.984 38.000 -0.884 0.000 1.315 91 I HN 0.425 nan 8.210 nan 0.000 0.451 92 Q N 5.064 124.613 119.800 -0.418 0.000 2.193 92 Q HA 0.467 4.800 4.340 -0.012 0.000 0.246 92 Q C -0.258 175.603 176.000 -0.232 0.000 0.959 92 Q CA -0.983 54.660 55.803 -0.266 0.000 0.904 92 Q CB 1.168 29.791 28.738 -0.191 0.000 1.238 92 Q HN 0.429 nan 8.270 nan 0.000 0.469 93 R N 0.860 121.268 120.500 -0.154 0.000 2.955 93 R HA -0.153 4.180 4.340 -0.012 0.000 0.239 93 R C -0.197 176.039 176.300 -0.108 0.000 0.848 93 R CA 0.598 56.635 56.100 -0.106 0.000 0.586 93 R CB -2.019 28.236 30.300 -0.075 0.000 1.098 93 R HN 0.747 nan 8.270 nan 0.000 0.499 94 T N -1.309 113.175 114.554 -0.117 0.000 2.939 94 T HA 0.091 4.434 4.350 -0.012 0.000 0.319 94 T C 0.369 175.055 174.700 -0.022 0.000 1.082 94 T CA -0.203 61.839 62.100 -0.096 0.000 1.133 94 T CB 1.286 70.111 68.868 -0.071 0.000 1.019 94 T HN 0.393 nan 8.240 nan 0.000 0.548 95 E N 1.606 121.815 120.200 0.016 0.000 2.288 95 E HA 0.194 4.536 4.350 -0.012 0.000 0.268 95 E C 0.880 177.537 176.600 0.096 0.000 0.885 95 E CA -0.880 55.554 56.400 0.057 0.000 0.767 95 E CB 1.955 31.695 29.700 0.067 0.000 1.220 95 E HN 0.736 nan 8.360 nan 0.000 0.427 96 Q N 1.065 120.924 119.800 0.098 0.000 2.156 96 Q HA -0.219 4.114 4.340 -0.012 0.000 0.211 96 Q C 1.831 177.911 176.000 0.133 0.000 0.995 96 Q CA 2.150 58.024 55.803 0.119 0.000 0.877 96 Q CB -0.259 28.545 28.738 0.111 0.000 0.920 96 Q HN 0.802 nan 8.270 nan 0.000 0.416 97 G N -0.071 108.805 108.800 0.127 0.000 2.625 97 G HA2 -0.186 3.767 3.960 -0.012 0.000 0.214 97 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.214 97 G C 0.500 175.509 174.900 0.181 0.000 1.132 97 G CA 0.642 45.823 45.100 0.134 0.000 0.782 97 G HN 0.267 nan 8.290 nan 0.000 0.538 98 D N 0.527 121.064 120.400 0.228 0.000 2.347 98 D HA 0.026 4.659 4.640 -0.012 0.000 0.213 98 D C 1.089 177.610 176.300 0.367 0.000 0.985 98 D CA 0.217 54.434 54.000 0.362 0.000 0.879 98 D CB 0.114 41.116 40.800 0.338 0.000 0.919 98 D HN 0.090 nan 8.370 nan 0.000 0.526 99 S N 0.682 116.527 115.700 0.241 0.000 2.515 99 S HA 0.434 4.897 4.470 -0.012 0.000 0.285 99 S C 0.329 175.012 174.600 0.138 0.000 1.265 99 S CA -0.197 58.128 58.200 0.208 0.000 1.079 99 S CB 0.761 64.052 63.200 0.152 0.000 0.877 99 S HN 0.364 nan 8.310 nan 0.000 0.493 100 A N 3.123 126.019 122.820 0.126 0.000 2.522 100 A HA 0.617 4.930 4.320 -0.012 0.000 0.291 100 A C -1.192 176.338 177.584 -0.091 0.000 1.039 100 A CA -0.924 51.068 52.037 -0.076 0.000 0.643 100 A CB 0.662 19.488 19.000 -0.290 0.000 1.310 100 A HN 0.654 nan 8.150 nan 0.000 0.436 101 M N 1.243 120.744 119.600 -0.166 0.000 2.084 101 M HA 0.628 5.100 4.480 -0.012 0.000 0.351 101 M C -1.863 174.368 176.300 -0.115 0.000 1.240 101 M CA 0.134 55.378 55.300 -0.093 0.000 1.083 101 M CB -0.217 32.325 32.600 -0.096 0.000 1.593 101 M HN 0.452 nan 8.290 nan 0.000 0.463 102 Y N 5.975 126.329 120.300 0.091 0.000 2.404 102 Y HA 0.503 5.045 4.550 -0.012 0.000 0.344 102 Y C -0.696 175.400 175.900 0.327 0.000 0.970 102 Y CA -0.380 57.877 58.100 0.262 0.000 1.180 102 Y CB 0.658 39.309 38.460 0.320 0.000 1.138 102 Y HN 0.564 nan 8.280 nan 0.000 0.510 103 L N 3.836 125.347 121.223 0.480 0.000 2.309 103 L HA 0.481 4.814 4.340 -0.012 0.000 0.282 103 L C -0.448 176.625 176.870 0.337 0.000 1.036 103 L CA -0.682 54.397 54.840 0.397 0.000 0.806 103 L CB 1.340 43.652 42.059 0.421 0.000 1.220 103 L HN 0.668 nan 8.230 nan 0.000 0.429 104 c N 3.381 122.014 118.600 0.054 0.000 2.376 104 c HA 0.918 5.481 4.570 -0.012 0.000 0.335 104 c C 0.182 174.145 174.090 -0.211 0.000 1.229 104 c CA -0.347 55.788 56.329 -0.322 0.000 1.867 104 c CB 0.584 42.763 42.510 -0.552 0.000 2.319 104 c HN 0.899 nan 8.230 nan 0.000 0.515 105 A N 3.650 126.295 122.820 -0.292 0.000 2.454 105 A HA 0.916 5.229 4.320 -0.012 0.000 0.302 105 A C -0.518 177.052 177.584 -0.024 0.000 1.079 105 A CA -0.140 51.633 52.037 -0.441 0.000 0.731 105 A CB 1.686 20.014 19.000 -1.120 0.000 1.299 105 A HN 1.625 nan 8.150 nan 0.000 0.413 106 S N 1.018 116.774 115.700 0.092 0.000 2.595 106 S HA 0.873 5.335 4.470 -0.012 0.000 0.281 106 S C -0.765 174.130 174.600 0.491 0.000 1.117 106 S CA -0.741 57.628 58.200 0.281 0.000 0.873 106 S CB 1.938 65.255 63.200 0.196 0.000 1.108 106 S HN 0.984 nan 8.310 nan 0.000 0.477 107 R N 0.679 121.433 120.500 0.424 0.000 2.651 107 R HA 0.327 4.660 4.340 -0.012 0.000 0.278 107 R C -0.213 175.935 176.300 -0.254 0.000 1.010 107 R CA -0.711 55.503 56.100 0.190 0.000 0.896 107 R CB 1.228 31.705 30.300 0.295 0.000 1.211 107 R HN 0.845 nan 8.270 nan 0.000 0.456 108 Y N 2.539 122.405 120.300 -0.723 0.000 2.089 108 Y HA 0.007 4.551 4.550 -0.011 0.000 0.282 108 Y C 0.174 175.960 175.900 -0.191 0.000 1.139 108 Y CA 1.777 59.480 58.100 -0.662 0.000 1.123 108 Y CB 0.406 38.646 38.460 -0.365 0.000 0.980 108 Y HN 0.335 nan 8.280 nan 0.000 0.493 109 R N -0.302 120.098 120.500 -0.166 0.000 2.817 109 R HA 0.149 4.481 4.340 -0.012 0.000 0.268 109 R C -1.382 174.904 176.300 -0.022 0.000 1.027 109 R CA -0.746 55.246 56.100 -0.179 0.000 0.928 109 R CB 0.407 30.585 30.300 -0.205 0.000 1.228 109 R HN -0.018 nan 8.270 nan 0.000 0.469 110 D N 1.523 121.916 120.400 -0.012 0.000 2.498 110 D HA 0.101 4.734 4.640 -0.012 0.000 0.229 110 D C -1.039 175.287 176.300 0.043 0.000 1.188 110 D CA 0.562 54.584 54.000 0.036 0.000 1.028 110 D CB -0.126 40.697 40.800 0.037 0.000 1.087 110 D HN 0.244 nan 8.370 nan 0.000 0.510 111 D N 0.603 121.046 120.400 0.070 0.000 2.738 111 D HA 0.008 4.640 4.640 -0.012 0.000 0.218 111 D C 0.998 177.371 176.300 0.122 0.000 1.345 111 D CA -0.386 53.670 54.000 0.095 0.000 0.943 111 D CB 1.238 42.106 40.800 0.114 0.000 1.514 111 D HN 0.093 nan 8.370 nan 0.000 0.585 112 S N 2.898 118.661 115.700 0.106 0.000 2.440 112 S HA -0.248 4.215 4.470 -0.012 0.000 0.238 112 S C 1.875 176.546 174.600 0.119 0.000 1.010 112 S CA 0.753 59.007 58.200 0.090 0.000 0.972 112 S CB -0.507 62.735 63.200 0.070 0.000 0.774 112 S HN 0.635 nan 8.310 nan 0.000 0.501 113 Y N 2.753 123.074 120.300 0.035 0.000 2.242 113 Y HA 0.106 4.649 4.550 -0.011 0.000 0.291 113 Y C 0.535 176.466 175.900 0.052 0.000 1.137 113 Y CA 0.859 58.982 58.100 0.038 0.000 1.181 113 Y CB -0.441 38.046 38.460 0.045 0.000 0.989 113 Y HN 0.334 nan 8.280 nan 0.000 0.527 114 N N 2.495 121.310 118.700 0.191 0.000 2.458 114 N HA 0.038 4.770 4.740 -0.012 0.000 0.270 114 N C -0.798 174.753 175.510 0.068 0.000 1.102 114 N CA -0.433 52.704 53.050 0.145 0.000 0.967 114 N CB 0.418 39.040 38.487 0.225 0.000 1.078 114 N HN 0.271 nan 8.380 nan 0.000 0.471 115 E N 2.394 122.603 120.200 0.015 0.000 2.318 115 E HA 0.095 4.438 4.350 -0.012 0.000 0.265 115 E C -0.651 175.959 176.600 0.016 0.000 1.069 115 E CA -0.531 55.829 56.400 -0.067 0.000 0.893 115 E CB 0.893 30.449 29.700 -0.239 0.000 1.076 115 E HN 0.436 nan 8.360 nan 0.000 0.414 116 Q N 1.144 120.934 119.800 -0.017 0.000 2.313 116 Q HA 0.218 4.551 4.340 -0.012 0.000 0.266 116 Q C -0.889 175.112 176.000 0.002 0.000 0.989 116 Q CA 0.288 56.106 55.803 0.024 0.000 0.890 116 Q CB 0.322 28.991 28.738 -0.114 0.000 1.200 116 Q HN 0.364 nan 8.270 nan 0.000 0.396 117 F N 2.258 122.237 119.950 0.048 0.000 2.427 117 F HA 0.370 4.889 4.527 -0.014 0.000 0.346 117 F C -0.251 175.528 175.800 -0.034 0.000 1.120 117 F CA -0.741 57.308 58.000 0.081 0.000 1.033 117 F CB 0.781 39.834 39.000 0.088 0.000 1.126 117 F HN 0.416 nan 8.300 nan 0.000 0.462 118 F N 1.367 121.403 119.950 0.143 0.000 2.397 118 F HA 0.572 5.092 4.527 -0.012 0.000 0.331 118 F C 0.984 176.828 175.800 0.074 0.000 1.090 118 F CA -0.618 57.431 58.000 0.081 0.000 1.065 118 F CB 1.049 40.052 39.000 0.005 0.000 1.184 118 F HN 0.500 nan 8.300 nan 0.000 0.499 119 G N 1.629 110.535 108.800 0.178 0.000 2.621 119 G HA2 0.361 4.313 3.960 -0.012 0.000 0.271 119 G HA3 0.361 4.313 3.960 -0.012 0.000 0.271 119 G C -2.110 172.868 174.900 0.130 0.000 1.236 119 G CA -1.018 44.151 45.100 0.114 0.000 0.958 119 G HN 0.473 nan 8.290 nan 0.000 0.512 120 P HA 0.216 nan 4.420 nan 0.000 0.255 120 P C 0.768 178.095 177.300 0.045 0.000 1.248 120 P CA 0.827 63.963 63.100 0.059 0.000 0.807 120 P CB 0.337 32.063 31.700 0.043 0.000 1.150 121 G N -0.743 108.096 108.800 0.065 0.000 2.730 121 G HA2 -0.095 3.858 3.960 -0.012 0.000 0.686 121 G HA3 -0.095 3.858 3.960 -0.012 0.000 0.686 121 G C -0.816 174.087 174.900 0.004 0.000 1.343 121 G CA -0.743 44.396 45.100 0.065 0.000 0.826 121 G HN 0.079 nan 8.290 nan 0.000 0.582 122 T N 0.876 115.414 114.554 -0.027 0.000 2.912 122 T HA 0.493 4.836 4.350 -0.012 0.000 0.326 122 T C 0.373 174.953 174.700 -0.199 0.000 1.080 122 T CA -0.550 61.421 62.100 -0.214 0.000 1.000 122 T CB 1.176 69.699 68.868 -0.574 0.000 1.008 122 T HN 0.778 nan 8.240 nan 0.000 0.473 123 R N 3.578 123.987 120.500 -0.151 0.000 2.325 123 R HA 0.359 4.692 4.340 -0.012 0.000 0.323 123 R C -0.624 175.664 176.300 -0.019 0.000 1.177 123 R CA -0.704 55.320 56.100 -0.128 0.000 1.018 123 R CB -0.682 29.390 30.300 -0.379 0.000 1.070 123 R HN 0.437 nan 8.270 nan 0.000 0.495 124 L N 3.794 125.084 121.223 0.112 0.000 2.290 124 L HA 0.434 4.767 4.340 -0.012 0.000 0.284 124 L C -0.773 176.206 176.870 0.181 0.000 1.078 124 L CA 0.694 55.667 54.840 0.221 0.000 0.815 124 L CB 1.578 43.909 42.059 0.453 0.000 1.162 124 L HN 0.668 nan 8.230 nan 0.000 0.435 125 T N 4.859 119.504 114.554 0.152 0.000 2.812 125 T HA 0.622 4.964 4.350 -0.012 0.000 0.282 125 T C -0.815 173.976 174.700 0.151 0.000 0.990 125 T CA -0.426 61.753 62.100 0.132 0.000 0.960 125 T CB 1.384 70.300 68.868 0.080 0.000 0.948 125 T HN 0.359 nan 8.240 nan 0.000 0.438 126 V N 4.740 124.748 119.914 0.156 0.000 2.513 126 V HA 0.641 4.754 4.120 -0.012 0.000 0.299 126 V C -0.417 175.773 176.094 0.159 0.000 1.035 126 V CA -0.906 61.480 62.300 0.142 0.000 0.889 126 V CB 1.568 33.464 31.823 0.121 0.000 0.988 126 V HN 0.718 nan 8.190 nan 0.000 0.440 127 L N 2.514 123.829 121.223 0.155 0.000 2.388 127 L HA 0.521 4.853 4.340 -0.012 0.000 0.264 127 L C 0.843 177.792 176.870 0.132 0.000 0.998 127 L CA -0.796 54.151 54.840 0.178 0.000 0.817 127 L CB 2.505 44.702 42.059 0.229 0.000 1.338 127 L HN 0.579 nan 8.230 nan 0.000 0.414 128 E N 0.734 121.009 120.200 0.125 0.000 2.097 128 E HA -0.144 4.199 4.350 -0.012 0.000 0.196 128 E C -0.011 176.637 176.600 0.080 0.000 1.000 128 E CA 1.247 57.700 56.400 0.089 0.000 0.804 128 E CB -0.159 29.588 29.700 0.077 0.000 0.740 128 E HN 0.676 nan 8.360 nan 0.000 0.454 129 D N -2.022 118.439 120.400 0.102 0.000 2.683 129 D HA -0.003 4.630 4.640 -0.012 0.000 0.246 129 D C 0.063 176.446 176.300 0.138 0.000 1.238 129 D CA -0.520 53.536 54.000 0.093 0.000 0.759 129 D CB 0.377 41.207 40.800 0.050 0.000 1.349 129 D HN 0.043 nan 8.370 nan 0.000 0.426 130 L N 0.932 122.247 121.223 0.153 0.000 2.552 130 L HA -0.011 4.322 4.340 -0.012 0.000 0.227 130 L C 2.237 179.283 176.870 0.293 0.000 1.146 130 L CA 0.542 55.532 54.840 0.250 0.000 0.858 130 L CB -0.414 41.829 42.059 0.308 0.000 0.969 130 L HN 0.475 nan 8.230 nan 0.000 0.451 131 K N -0.842 119.634 120.400 0.127 0.000 2.515 131 K HA -0.081 4.231 4.320 -0.012 0.000 0.196 131 K C 1.075 177.686 176.600 0.017 0.000 1.038 131 K CA 0.848 57.155 56.287 0.034 0.000 0.967 131 K CB -0.179 32.271 32.500 -0.083 0.000 0.780 131 K HN 0.250 nan 8.250 nan 0.000 0.483 132 N N 1.028 119.808 118.700 0.133 0.000 2.412 132 N HA 0.009 4.741 4.740 -0.012 0.000 0.184 132 N C -0.417 175.312 175.510 0.366 0.000 1.101 132 N CA 0.252 53.431 53.050 0.214 0.000 0.881 132 N CB 0.459 39.028 38.487 0.136 0.000 0.969 132 N HN -0.002 nan 8.380 nan 0.000 0.459 133 V N 2.335 122.413 119.914 0.273 0.000 2.408 133 V HA 0.257 4.369 4.120 -0.012 0.000 0.267 133 V C -0.353 175.804 176.094 0.105 0.000 1.047 133 V CA -0.127 62.408 62.300 0.392 0.000 0.937 133 V CB -0.388 31.638 31.823 0.339 0.000 0.999 133 V HN -0.055 nan 8.190 nan 0.000 0.472 134 F N 6.676 126.811 119.950 0.307 0.000 2.532 134 F HA 0.623 5.143 4.527 -0.013 0.000 0.321 134 F C -2.105 173.571 175.800 -0.206 0.000 1.089 134 F CA -2.504 55.558 58.000 0.104 0.000 0.926 134 F CB 2.494 41.556 39.000 0.102 0.000 1.168 134 F HN 0.309 nan 8.300 nan 0.000 0.459 135 P HA 0.249 nan 4.420 nan 0.000 0.278 135 P C -2.795 174.281 177.300 -0.374 0.000 1.266 135 P CA -1.957 60.620 63.100 -0.871 0.000 0.807 135 P CB 0.352 31.787 31.700 -0.441 0.000 1.094 136 P HA 0.210 nan 4.420 nan 0.000 0.275 136 P C -0.415 176.850 177.300 -0.058 0.000 1.228 136 P CA 0.139 63.186 63.100 -0.089 0.000 0.786 136 P CB 0.782 32.342 31.700 -0.233 0.000 0.927 137 E N 0.551 120.762 120.200 0.020 0.000 2.242 137 E HA 0.452 4.794 4.350 -0.012 0.000 0.275 137 E C -0.727 175.882 176.600 0.016 0.000 1.002 137 E CA -0.984 55.422 56.400 0.010 0.000 0.841 137 E CB 1.430 31.147 29.700 0.028 0.000 1.109 137 E HN 0.169 nan 8.360 nan 0.000 0.394 138 V N 1.527 121.434 119.914 -0.011 0.000 2.638 138 V HA 0.646 4.759 4.120 -0.012 0.000 0.306 138 V C -0.660 175.420 176.094 -0.024 0.000 1.052 138 V CA -0.718 61.571 62.300 -0.018 0.000 0.885 138 V CB 1.637 33.416 31.823 -0.073 0.000 0.999 138 V HN 0.776 nan 8.190 nan 0.000 0.424 139 A N 3.666 126.489 122.820 0.004 0.000 2.386 139 A HA 0.885 5.197 4.320 -0.012 0.000 0.311 139 A C -1.071 176.484 177.584 -0.048 0.000 1.068 139 A CA -0.700 51.284 52.037 -0.088 0.000 0.743 139 A CB 2.088 20.984 19.000 -0.174 0.000 1.258 139 A HN 0.951 nan 8.150 nan 0.000 0.429 140 V N 2.653 122.493 119.914 -0.123 0.000 2.435 140 V HA 0.714 4.827 4.120 -0.012 0.000 0.290 140 V C -1.400 174.636 176.094 -0.096 0.000 1.030 140 V CA -0.598 61.720 62.300 0.029 0.000 0.881 140 V CB 0.831 32.706 31.823 0.085 0.000 0.983 140 V HN 0.663 nan 8.190 nan 0.000 0.445 141 F N 4.609 124.603 119.950 0.072 0.000 2.427 141 F HA 0.507 5.026 4.527 -0.013 0.000 0.346 141 F C 0.697 176.464 175.800 -0.055 0.000 1.120 141 F CA -0.485 57.527 58.000 0.021 0.000 1.033 141 F CB 1.432 40.439 39.000 0.012 0.000 1.126 141 F HN 0.492 nan 8.300 nan 0.000 0.462 142 E N 4.081 124.312 120.200 0.052 0.000 2.366 142 E HA 0.221 4.564 4.350 -0.012 0.000 0.266 142 E C -2.212 174.252 176.600 -0.226 0.000 1.051 142 E CA -1.840 54.472 56.400 -0.147 0.000 0.884 142 E CB 0.401 30.136 29.700 0.059 0.000 1.006 142 E HN 0.264 nan 8.360 nan 0.000 0.417 143 P HA -0.036 nan 4.420 nan 0.000 0.271 143 P C -0.575 176.607 177.300 -0.197 0.000 1.218 143 P CA -0.133 62.714 63.100 -0.422 0.000 0.780 143 P CB 0.746 32.012 31.700 -0.722 0.000 0.901 144 S N 1.664 117.297 115.700 -0.112 0.000 2.562 144 S HA 0.001 4.464 4.470 -0.012 0.000 0.281 144 S C 1.291 175.884 174.600 -0.012 0.000 1.333 144 S CA -0.256 57.922 58.200 -0.038 0.000 1.052 144 S CB 0.103 63.282 63.200 -0.035 0.000 0.884 144 S HN 0.288 nan 8.310 nan 0.000 0.506 145 E N 3.732 123.950 120.200 0.029 0.000 2.110 145 E HA -0.101 4.242 4.350 -0.012 0.000 0.193 145 E C 2.332 178.955 176.600 0.038 0.000 0.988 145 E CA 1.405 57.837 56.400 0.053 0.000 0.804 145 E CB -0.903 28.835 29.700 0.063 0.000 0.745 145 E HN 0.798 nan 8.360 nan 0.000 0.458 146 A N 1.529 124.358 122.820 0.016 0.000 1.917 146 A HA -0.282 4.031 4.320 -0.012 0.000 0.219 146 A C 2.176 179.772 177.584 0.020 0.000 1.182 146 A CA 2.017 54.054 52.037 0.000 0.000 0.633 146 A CB -0.571 18.408 19.000 -0.034 0.000 0.819 146 A HN 0.352 nan 8.150 nan 0.000 0.448 147 E N -0.340 119.866 120.200 0.010 0.000 2.051 147 E HA -0.173 4.170 4.350 -0.012 0.000 0.192 147 E C 1.909 178.541 176.600 0.054 0.000 0.991 147 E CA 1.319 57.736 56.400 0.028 0.000 0.799 147 E CB -0.238 29.448 29.700 -0.024 0.000 0.748 147 E HN 0.656 nan 8.360 nan 0.000 0.449 148 I N 1.211 121.806 120.570 0.042 0.000 2.226 148 I HA -0.262 3.901 4.170 -0.012 0.000 0.245 148 I C 2.566 178.730 176.117 0.079 0.000 1.100 148 I CA 1.500 62.839 61.300 0.065 0.000 1.374 148 I CB -0.214 37.844 38.000 0.096 0.000 1.057 148 I HN 0.195 nan 8.210 nan 0.000 0.413 149 S N -1.473 114.279 115.700 0.086 0.000 2.489 149 S HA -0.144 4.319 4.470 -0.012 0.000 0.228 149 S C 1.893 176.568 174.600 0.126 0.000 0.995 149 S CA 0.514 58.768 58.200 0.090 0.000 0.934 149 S CB -0.507 62.740 63.200 0.078 0.000 0.771 149 S HN 0.534 nan 8.310 nan 0.000 0.522 150 H N 1.292 120.367 119.070 0.009 0.000 2.451 150 H HA 0.049 4.598 4.556 -0.012 0.000 0.294 150 H C 1.789 177.119 175.328 0.003 0.000 1.028 150 H CA 1.676 57.726 56.048 0.004 0.000 1.349 150 H CB 0.495 30.256 29.762 -0.002 0.000 1.444 150 H HN 0.674 nan 8.280 nan 0.000 0.538 151 T N -2.505 112.068 114.554 0.031 0.000 3.004 151 T HA 0.058 4.401 4.350 -0.012 0.000 0.266 151 T C 0.544 175.241 174.700 -0.004 0.000 0.986 151 T CA -0.262 61.821 62.100 -0.029 0.000 0.902 151 T CB 0.494 69.362 68.868 0.001 0.000 1.118 151 T HN 0.130 nan 8.240 nan 0.000 0.522 152 Q N 0.719 120.533 119.800 0.024 0.000 2.435 152 Q HA -0.160 4.172 4.340 -0.012 0.000 0.286 152 Q C -0.594 175.431 176.000 0.042 0.000 1.229 152 Q CA 1.161 56.989 55.803 0.041 0.000 0.884 152 Q CB -1.459 27.301 28.738 0.035 0.000 1.245 152 Q HN 0.718 nan 8.270 nan 0.000 0.488 153 K N -0.868 119.548 120.400 0.026 0.000 2.400 153 K HA 0.817 5.130 4.320 -0.012 0.000 0.246 153 K C -0.795 175.794 176.600 -0.017 0.000 0.995 153 K CA -0.233 56.060 56.287 0.010 0.000 0.840 153 K CB 2.055 34.546 32.500 -0.015 0.000 1.293 153 K HN 0.091 nan 8.250 nan 0.000 0.445 154 A N 1.207 123.991 122.820 -0.059 0.000 2.385 154 A HA 0.429 4.742 4.320 -0.012 0.000 0.290 154 A C -1.025 176.398 177.584 -0.268 0.000 1.094 154 A CA -0.655 51.272 52.037 -0.184 0.000 0.729 154 A CB 1.045 19.917 19.000 -0.214 0.000 1.194 154 A HN 0.525 nan 8.150 nan 0.000 0.442 155 T N 3.625 118.013 114.554 -0.277 0.000 2.743 155 T HA 0.506 4.848 4.350 -0.012 0.000 0.292 155 T C -0.105 174.389 174.700 -0.342 0.000 0.972 155 T CA -0.103 61.832 62.100 -0.275 0.000 0.967 155 T CB 0.202 68.965 68.868 -0.174 0.000 0.926 155 T HN 0.392 nan 8.240 nan 0.000 0.459 156 L N 3.507 124.480 121.223 -0.416 0.000 2.375 156 L HA 0.559 4.892 4.340 -0.012 0.000 0.271 156 L C 0.038 176.873 176.870 -0.059 0.000 1.107 156 L CA -0.448 54.207 54.840 -0.309 0.000 0.806 156 L CB 0.974 42.785 42.059 -0.414 0.000 1.146 156 L HN 0.348 nan 8.230 nan 0.000 0.447 157 V N 1.199 121.210 119.914 0.162 0.000 2.555 157 V HA 0.382 4.495 4.120 -0.012 0.000 0.302 157 V C -0.594 175.782 176.094 0.471 0.000 1.038 157 V CA -0.691 61.780 62.300 0.285 0.000 0.887 157 V CB 1.923 33.812 31.823 0.110 0.000 0.991 157 V HN 0.893 nan 8.190 nan 0.000 0.434 158 c N 6.518 125.391 118.600 0.455 0.000 2.329 158 c HA 0.720 5.282 4.570 -0.012 0.000 0.329 158 c C -0.394 173.809 174.090 0.189 0.000 1.275 158 c CA -0.512 55.950 56.329 0.221 0.000 1.726 158 c CB -0.169 42.256 42.510 -0.141 0.000 2.291 158 c HN 0.873 nan 8.230 nan 0.000 0.514 159 L N 5.632 126.990 121.223 0.225 0.000 2.319 159 L HA 0.590 4.923 4.340 -0.012 0.000 0.281 159 L C 0.264 177.222 176.870 0.146 0.000 1.005 159 L CA -0.211 54.741 54.840 0.187 0.000 0.828 159 L CB 1.474 43.677 42.059 0.240 0.000 1.227 159 L HN 0.854 nan 8.230 nan 0.000 0.415 160 A N 2.773 125.677 122.820 0.140 0.000 2.260 160 A HA 0.765 5.078 4.320 -0.012 0.000 0.308 160 A C -0.033 177.743 177.584 0.320 0.000 1.254 160 A CA -0.258 51.873 52.037 0.157 0.000 0.874 160 A CB 0.776 19.813 19.000 0.061 0.000 1.153 160 A HN 0.679 nan 8.150 nan 0.000 0.527 161 T N -0.857 113.862 114.554 0.275 0.000 2.816 161 T HA 0.719 5.062 4.350 -0.012 0.000 0.299 161 T C -0.179 174.646 174.700 0.208 0.000 1.230 161 T CA -0.114 62.133 62.100 0.244 0.000 1.007 161 T CB 1.556 70.493 68.868 0.116 0.000 1.289 161 T HN 1.332 nan 8.240 nan 0.000 0.508 162 G N 1.679 110.545 108.800 0.110 0.000 2.671 162 G HA2 0.594 4.547 3.960 -0.012 0.000 0.318 162 G HA3 0.594 4.547 3.960 -0.012 0.000 0.318 162 G C -0.633 174.290 174.900 0.039 0.000 1.250 162 G CA -0.933 44.168 45.100 0.001 0.000 1.028 162 G HN 0.739 nan 8.290 nan 0.000 0.501 163 F N 1.225 121.241 119.950 0.111 0.000 2.497 163 F HA 0.887 5.407 4.527 -0.011 0.000 0.331 163 F C -0.866 175.190 175.800 0.426 0.000 1.060 163 F CA -2.533 55.544 58.000 0.129 0.000 0.989 163 F CB 1.625 40.601 39.000 -0.039 0.000 1.245 163 F HN 0.350 nan 8.300 nan 0.000 0.486 164 Y N 1.083 121.692 120.300 0.515 0.000 2.409 164 Y HA 0.422 4.965 4.550 -0.012 0.000 0.321 164 Y C -3.011 173.265 175.900 0.627 0.000 1.209 164 Y CA -2.048 56.377 58.100 0.543 0.000 1.086 164 Y CB 2.074 40.801 38.460 0.446 0.000 1.320 164 Y HN 0.430 nan 8.280 nan 0.000 0.440 165 P HA 0.119 nan 4.420 nan 0.000 0.293 165 P C -0.944 176.422 177.300 0.110 0.000 1.298 165 P CA 0.021 62.856 63.100 -0.441 0.000 0.757 165 P CB 0.613 32.110 31.700 -0.339 0.000 1.262 166 D N -0.908 119.405 120.400 -0.145 0.000 2.639 166 D HA 0.017 4.650 4.640 -0.012 0.000 0.233 166 D C -0.707 175.678 176.300 0.141 0.000 1.161 166 D CA -0.008 54.017 54.000 0.042 0.000 1.003 166 D CB -1.092 39.360 40.800 -0.579 0.000 1.034 166 D HN 0.458 nan 8.370 nan 0.000 0.514 167 H N 1.112 120.242 119.070 0.100 0.000 2.632 167 H HA 0.389 4.937 4.556 -0.013 0.000 0.258 167 H C -0.694 174.726 175.328 0.152 0.000 1.278 167 H CA -0.820 55.263 56.048 0.058 0.000 1.352 167 H CB 1.013 30.742 29.762 -0.055 0.000 1.418 167 H HN 0.239 nan 8.280 nan 0.000 0.513 168 V N 1.354 121.367 119.914 0.163 0.000 2.914 168 V HA 0.564 4.677 4.120 -0.012 0.000 0.314 168 V C -0.490 175.612 176.094 0.013 0.000 1.084 168 V CA -0.957 61.320 62.300 -0.039 0.000 0.963 168 V CB 2.403 33.987 31.823 -0.399 0.000 1.025 168 V HN 0.642 nan 8.190 nan 0.000 0.432 169 E N 2.306 122.487 120.200 -0.033 0.000 2.255 169 E HA 0.517 4.860 4.350 -0.012 0.000 0.256 169 E C -1.358 175.228 176.600 -0.024 0.000 0.887 169 E CA -0.489 55.922 56.400 0.017 0.000 0.782 169 E CB 2.185 31.928 29.700 0.073 0.000 1.214 169 E HN 0.849 nan 8.360 nan 0.000 0.417 170 L N 3.189 124.402 121.223 -0.017 0.000 2.312 170 L HA 0.565 4.898 4.340 -0.012 0.000 0.281 170 L C -0.879 175.984 176.870 -0.011 0.000 1.070 170 L CA -0.000 54.809 54.840 -0.051 0.000 0.805 170 L CB 0.838 42.863 42.059 -0.057 0.000 1.174 170 L HN 0.577 nan 8.230 nan 0.000 0.434 171 S N 1.967 117.644 115.700 -0.038 0.000 2.533 171 S HA 0.486 4.949 4.470 -0.012 0.000 0.271 171 S C -1.580 173.014 174.600 -0.010 0.000 1.143 171 S CA -0.862 57.346 58.200 0.014 0.000 0.891 171 S CB 0.647 63.909 63.200 0.103 0.000 1.105 171 S HN 0.581 nan 8.310 nan 0.000 0.468 172 W N 1.267 122.557 121.300 -0.017 0.000 2.417 172 W HA 0.669 5.322 4.660 -0.012 0.000 0.317 172 W C -1.158 175.310 176.519 -0.086 0.000 1.121 172 W CA -0.070 57.301 57.345 0.043 0.000 1.208 172 W CB 1.134 30.598 29.460 0.005 0.000 1.253 172 W HN 0.673 nan 8.180 nan 0.000 0.533 173 W N 3.460 124.872 121.300 0.188 0.000 2.538 173 W HA 0.589 5.249 4.660 0.000 0.000 0.322 173 W C -1.164 175.394 176.519 0.064 0.000 1.028 173 W CA -0.945 56.444 57.345 0.074 0.000 1.228 173 W CB 1.104 30.569 29.460 0.008 0.000 1.356 173 W HN -0.178 nan 8.180 nan 0.000 0.452 174 V N 4.679 124.698 119.914 0.175 0.000 2.417 174 V HA 0.219 4.331 4.120 -0.012 0.000 0.291 174 V C -0.075 176.041 176.094 0.037 0.000 1.024 174 V CA -1.163 61.156 62.300 0.031 0.000 0.861 174 V CB 1.417 33.254 31.823 0.023 0.000 0.985 174 V HN 0.671 nan 8.190 nan 0.000 0.436 175 N N 3.805 122.491 118.700 -0.024 0.000 2.716 175 N HA -0.208 4.525 4.740 -0.012 0.000 0.250 175 N C 1.002 176.572 175.510 0.099 0.000 1.033 175 N CA 1.571 54.639 53.050 0.030 0.000 0.727 175 N CB -1.114 37.397 38.487 0.040 0.000 0.950 175 N HN 1.568 nan 8.380 nan 0.000 0.541 176 G N -1.281 107.626 108.800 0.179 0.000 2.182 176 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.248 176 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.248 176 G C -0.252 174.858 174.900 0.350 0.000 1.042 176 G CA 0.553 45.800 45.100 0.246 0.000 0.775 176 G HN 0.676 nan 8.290 nan 0.000 0.501 177 K N 0.233 120.835 120.400 0.335 0.000 2.535 177 K HA 0.400 4.713 4.320 -0.012 0.000 0.251 177 K C -0.291 176.145 176.600 -0.274 0.000 0.942 177 K CA -0.683 55.666 56.287 0.104 0.000 0.798 177 K CB 1.649 34.156 32.500 0.013 0.000 1.267 177 K HN 0.261 nan 8.250 nan 0.000 0.434 178 E N 2.772 122.354 120.200 -1.030 0.000 2.415 178 E HA 0.112 4.455 4.350 -0.012 0.000 0.263 178 E C -0.290 175.895 176.600 -0.692 0.000 0.995 178 E CA -0.418 55.181 56.400 -1.336 0.000 0.915 178 E CB 0.712 29.517 29.700 -1.492 0.000 0.951 178 E HN 0.384 nan 8.360 nan 0.000 0.449 179 V N 1.995 121.581 119.914 -0.547 0.000 2.881 179 V HA 0.425 4.538 4.120 -0.012 0.000 0.316 179 V C -0.310 175.466 176.094 -0.530 0.000 1.070 179 V CA -0.253 61.813 62.300 -0.391 0.000 0.976 179 V CB 1.695 33.410 31.823 -0.180 0.000 1.038 179 V HN 0.918 nan 8.190 nan 0.000 0.446 180 H N 0.557 119.576 119.070 -0.086 0.000 2.824 180 H HA 0.330 4.873 4.556 -0.022 0.000 0.238 180 H C 1.495 176.786 175.328 -0.062 0.000 0.931 180 H CA 0.654 56.667 56.048 -0.059 0.000 1.090 180 H CB 0.643 30.369 29.762 -0.059 0.000 1.433 180 H HN 0.769 nan 8.280 nan 0.000 0.437 181 S N 0.219 115.938 115.700 0.030 0.000 2.558 181 S HA 0.223 4.686 4.470 -0.012 0.000 0.291 181 S C 1.532 176.090 174.600 -0.071 0.000 1.306 181 S CA 0.993 59.177 58.200 -0.027 0.000 1.056 181 S CB -0.037 63.130 63.200 -0.054 0.000 0.836 181 S HN 0.846 nan 8.310 nan 0.000 0.504 182 G N 2.189 110.942 108.800 -0.079 0.000 2.168 182 G HA2 -0.206 3.746 3.960 -0.012 0.000 0.263 182 G HA3 -0.206 3.746 3.960 -0.012 0.000 0.263 182 G C 0.022 174.830 174.900 -0.152 0.000 0.977 182 G CA 0.284 45.312 45.100 -0.121 0.000 0.659 182 G HN 1.023 nan 8.290 nan 0.000 0.533 183 V N -0.379 119.481 119.914 -0.090 0.000 2.628 183 V HA 0.752 4.865 4.120 -0.012 0.000 0.306 183 V C 0.119 176.224 176.094 0.019 0.000 1.045 183 V CA -0.515 61.749 62.300 -0.060 0.000 0.905 183 V CB 2.066 33.904 31.823 0.025 0.000 0.997 183 V HN 0.478 nan 8.190 nan 0.000 0.436 184 C N 2.960 122.293 119.300 0.055 0.000 2.608 184 C HA 0.789 5.241 4.460 -0.012 0.000 0.325 184 C C -0.036 175.031 174.990 0.129 0.000 1.147 184 C CA -0.068 58.993 59.018 0.072 0.000 1.359 184 C CB 1.585 29.346 27.740 0.035 0.000 1.912 184 C HN 0.999 nan 8.230 nan 0.000 0.466 185 T N 3.357 117.980 114.554 0.115 0.000 2.900 185 T HA 0.364 4.706 4.350 -0.012 0.000 0.295 185 T C -1.167 173.586 174.700 0.088 0.000 1.044 185 T CA -0.457 61.716 62.100 0.122 0.000 0.995 185 T CB 1.355 70.301 68.868 0.131 0.000 1.072 185 T HN 0.624 nan 8.240 nan 0.000 0.473 186 D N 3.393 123.846 120.400 0.090 0.000 2.458 186 D HA 0.112 4.745 4.640 -0.012 0.000 0.243 186 D C -1.283 175.061 176.300 0.072 0.000 1.146 186 D CA -1.306 52.740 54.000 0.076 0.000 0.877 186 D CB 1.232 42.083 40.800 0.085 0.000 1.176 186 D HN 0.202 nan 8.370 nan 0.000 0.461 187 P HA -0.151 nan 4.420 nan 0.000 0.214 187 P C 0.143 177.476 177.300 0.055 0.000 1.163 187 P CA 1.444 64.571 63.100 0.045 0.000 0.889 187 P CB 0.387 32.105 31.700 0.031 0.000 0.790 188 Q N -1.456 118.383 119.800 0.065 0.000 2.351 188 Q HA 0.433 4.766 4.340 -0.012 0.000 0.273 188 Q C -2.424 173.648 176.000 0.120 0.000 1.077 188 Q CA -2.189 53.663 55.803 0.082 0.000 0.843 188 Q CB 1.013 29.795 28.738 0.073 0.000 1.367 188 Q HN -0.042 nan 8.270 nan 0.000 0.449 189 P HA 0.179 nan 4.420 nan 0.000 0.277 189 P C -1.452 175.974 177.300 0.209 0.000 1.276 189 P CA -0.495 62.739 63.100 0.223 0.000 0.788 189 P CB 0.423 32.295 31.700 0.287 0.000 1.114 190 L N -2.997 118.332 121.223 0.177 0.000 2.341 190 L HA 0.638 4.971 4.340 -0.012 0.000 0.267 190 L C -0.418 176.462 176.870 0.017 0.000 1.009 190 L CA -1.018 53.885 54.840 0.105 0.000 0.819 190 L CB 0.882 42.971 42.059 0.051 0.000 1.323 190 L HN 0.087 nan 8.230 nan 0.000 0.425 191 K N 1.237 121.590 120.400 -0.078 0.000 2.322 191 K HA 0.184 4.497 4.320 -0.012 0.000 0.283 191 K C 0.388 176.877 176.600 -0.184 0.000 1.042 191 K CA -0.040 56.090 56.287 -0.262 0.000 0.958 191 K CB 1.210 33.560 32.500 -0.250 0.000 0.984 191 K HN 0.723 nan 8.250 nan 0.000 0.473 192 E N 1.858 121.925 120.200 -0.222 0.000 2.158 192 E HA -0.128 4.215 4.350 -0.012 0.000 0.191 192 E C -0.125 176.394 176.600 -0.135 0.000 0.982 192 E CA 0.957 57.265 56.400 -0.154 0.000 0.823 192 E CB 0.339 29.943 29.700 -0.161 0.000 0.766 192 E HN 0.459 nan 8.360 nan 0.000 0.468 193 Q N 0.161 119.866 119.800 -0.159 0.000 3.255 193 Q HA 0.137 4.470 4.340 -0.012 0.000 0.231 193 Q C -2.259 173.668 176.000 -0.121 0.000 0.935 193 Q CA -1.174 54.556 55.803 -0.123 0.000 0.714 193 Q CB 1.724 30.391 28.738 -0.118 0.000 1.345 193 Q HN 0.092 nan 8.270 nan 0.000 0.463 194 P HA 0.025 nan 4.420 nan 0.000 0.249 194 P C 0.693 177.958 177.300 -0.057 0.000 1.229 194 P CA 1.138 64.184 63.100 -0.091 0.000 0.788 194 P CB 0.754 32.412 31.700 -0.071 0.000 1.072 195 A N -2.091 120.703 122.820 -0.045 0.000 1.502 195 A HA -0.203 4.110 4.320 -0.012 0.000 0.217 195 A C -0.025 177.529 177.584 -0.050 0.000 0.546 195 A CA 1.103 53.111 52.037 -0.049 0.000 1.126 195 A CB -2.039 16.923 19.000 -0.062 0.000 1.453 195 A HN 0.274 nan 8.150 nan 0.000 0.718 196 L N -0.700 120.483 121.223 -0.067 0.000 2.371 196 L HA 0.576 4.909 4.340 -0.012 0.000 0.262 196 L C 1.086 177.925 176.870 -0.053 0.000 1.006 196 L CA 0.162 54.963 54.840 -0.065 0.000 0.818 196 L CB 1.357 43.359 42.059 -0.094 0.000 1.354 196 L HN 0.572 nan 8.230 nan 0.000 0.415 197 N N 1.296 119.978 118.700 -0.030 0.000 2.000 197 N HA -0.216 4.517 4.740 -0.012 0.000 0.198 197 N C 0.579 176.073 175.510 -0.027 0.000 1.057 197 N CA 2.150 55.201 53.050 0.001 0.000 0.858 197 N CB 0.031 38.528 38.487 0.016 0.000 1.057 197 N HN 0.768 nan 8.380 nan 0.000 0.423 198 D N -0.228 120.101 120.400 -0.117 0.000 2.663 198 D HA 0.024 4.657 4.640 -0.012 0.000 0.243 198 D C -0.383 175.663 176.300 -0.423 0.000 1.218 198 D CA -0.124 53.669 54.000 -0.345 0.000 0.846 198 D CB -0.812 39.808 40.800 -0.300 0.000 1.014 198 D HN 0.210 nan 8.370 nan 0.000 0.476 199 S N 0.311 115.853 115.700 -0.263 0.000 2.544 199 S HA 0.072 4.534 4.470 -0.012 0.000 0.290 199 S C 0.359 174.736 174.600 -0.371 0.000 1.276 199 S CA -0.593 57.421 58.200 -0.310 0.000 1.075 199 S CB 0.295 63.296 63.200 -0.332 0.000 0.849 199 S HN 0.250 nan 8.310 nan 0.000 0.494 200 R N 2.841 123.157 120.500 -0.306 0.000 2.490 200 R HA 0.391 4.724 4.340 -0.012 0.000 0.278 200 R C -0.824 175.258 176.300 -0.362 0.000 1.069 200 R CA -0.285 55.707 56.100 -0.179 0.000 1.080 200 R CB 0.530 30.717 30.300 -0.188 0.000 1.030 200 R HN 0.622 nan 8.270 nan 0.000 0.491 201 Y N -0.157 119.898 120.300 -0.409 0.000 2.534 201 Y HA 0.636 5.179 4.550 -0.012 0.000 0.329 201 Y C 0.242 175.735 175.900 -0.679 0.000 1.154 201 Y CA -0.752 57.004 58.100 -0.573 0.000 1.192 201 Y CB 1.912 39.931 38.460 -0.736 0.000 1.275 201 Y HN 0.596 nan 8.280 nan 0.000 0.491 202 A N 1.811 124.559 122.820 -0.120 0.000 2.449 202 A HA 0.775 5.088 4.320 -0.012 0.000 0.302 202 A C -2.229 175.504 177.584 0.248 0.000 1.048 202 A CA -0.610 51.487 52.037 0.101 0.000 0.708 202 A CB 1.528 20.564 19.000 0.061 0.000 1.274 202 A HN 0.624 nan 8.150 nan 0.000 0.410 203 L N 1.726 123.163 121.223 0.356 0.000 2.431 203 L HA 0.778 5.111 4.340 -0.012 0.000 0.266 203 L C 0.009 176.983 176.870 0.172 0.000 0.978 203 L CA 0.172 55.171 54.840 0.265 0.000 0.822 203 L CB 2.264 44.511 42.059 0.313 0.000 1.310 203 L HN 0.961 nan 8.230 nan 0.000 0.409 204 S N 2.525 118.303 115.700 0.129 0.000 2.568 204 S HA 0.930 5.392 4.470 -0.012 0.000 0.302 204 S C -0.633 174.045 174.600 0.131 0.000 1.082 204 S CA -0.487 57.780 58.200 0.112 0.000 1.009 204 S CB 1.839 65.082 63.200 0.071 0.000 1.069 204 S HN 0.814 nan 8.310 nan 0.000 0.500 205 S N 0.351 116.160 115.700 0.182 0.000 2.564 205 S HA 0.763 5.226 4.470 -0.012 0.000 0.274 205 S C -1.671 173.159 174.600 0.383 0.000 1.124 205 S CA -0.833 57.535 58.200 0.280 0.000 0.869 205 S CB 1.236 64.636 63.200 0.334 0.000 1.105 205 S HN 0.763 nan 8.310 nan 0.000 0.472 206 R N 1.735 122.403 120.500 0.280 0.000 2.599 206 R HA 0.644 4.977 4.340 -0.012 0.000 0.295 206 R C -1.254 174.920 176.300 -0.209 0.000 0.963 206 R CA -0.514 55.627 56.100 0.068 0.000 0.883 206 R CB 1.595 31.888 30.300 -0.012 0.000 1.171 206 R HN 0.621 nan 8.270 nan 0.000 0.450 207 L N 2.462 123.322 121.223 -0.605 0.000 2.381 207 L HA 0.608 4.941 4.340 -0.012 0.000 0.274 207 L C -0.920 175.648 176.870 -0.505 0.000 0.988 207 L CA -0.791 53.542 54.840 -0.845 0.000 0.824 207 L CB 1.564 42.647 42.059 -1.627 0.000 1.263 207 L HN 0.552 nan 8.230 nan 0.000 0.410 208 R N 3.924 124.230 120.500 -0.324 0.000 2.494 208 R HA 0.716 5.049 4.340 -0.012 0.000 0.305 208 R C -0.987 175.216 176.300 -0.161 0.000 0.959 208 R CA -0.470 55.498 56.100 -0.221 0.000 0.864 208 R CB 1.842 32.050 30.300 -0.153 0.000 1.159 208 R HN 0.543 nan 8.270 nan 0.000 0.446 209 V N 0.253 120.107 119.914 -0.100 0.000 3.164 209 V HA 0.673 4.786 4.120 -0.012 0.000 0.313 209 V C -0.157 175.973 176.094 0.060 0.000 1.188 209 V CA -0.919 61.381 62.300 0.000 0.000 1.058 209 V CB 1.663 33.605 31.823 0.198 0.000 1.110 209 V HN 0.863 nan 8.190 nan 0.000 0.453 210 S N 0.443 116.222 115.700 0.131 0.000 2.603 210 S HA 0.633 5.095 4.470 -0.012 0.000 0.268 210 S C 1.264 175.997 174.600 0.222 0.000 1.317 210 S CA 0.070 58.356 58.200 0.142 0.000 1.012 210 S CB 1.139 64.424 63.200 0.142 0.000 0.926 210 S HN 1.896 nan 8.310 nan 0.000 0.539 211 A N 2.195 125.116 122.820 0.169 0.000 1.865 211 A HA -0.086 4.227 4.320 -0.012 0.000 0.217 211 A C 2.462 180.196 177.584 0.250 0.000 1.191 211 A CA 2.345 54.506 52.037 0.206 0.000 0.623 211 A CB -2.197 16.889 19.000 0.143 0.000 0.826 211 A HN 1.209 nan 8.150 nan 0.000 0.444 212 T N -2.922 111.747 114.554 0.191 0.000 2.759 212 T HA -0.213 4.130 4.350 -0.012 0.000 0.269 212 T C 1.694 176.512 174.700 0.197 0.000 1.042 212 T CA 1.588 63.784 62.100 0.160 0.000 1.140 212 T CB -0.588 68.355 68.868 0.124 0.000 0.864 212 T HN 0.339 nan 8.240 nan 0.000 0.455 213 F N 0.763 120.806 119.950 0.154 0.000 2.171 213 F HA 0.047 4.575 4.527 0.001 0.000 0.300 213 F C 2.254 178.238 175.800 0.307 0.000 1.090 213 F CA 0.970 59.087 58.000 0.195 0.000 1.293 213 F CB -0.331 38.787 39.000 0.196 0.000 1.013 213 F HN 0.335 nan 8.300 nan 0.000 0.486 214 W N 1.087 122.517 121.300 0.217 0.000 2.518 214 W HA -0.099 4.552 4.660 -0.016 0.000 0.273 214 W C 1.080 177.641 176.519 0.070 0.000 1.247 214 W CA 0.842 58.267 57.345 0.134 0.000 1.288 214 W CB -0.377 29.106 29.460 0.038 0.000 1.107 214 W HN 0.098 nan 8.180 nan 0.000 0.586 215 Q N 0.786 120.516 119.800 -0.116 0.000 2.322 215 Q HA -0.012 4.320 4.340 -0.012 0.000 0.203 215 Q C 0.070 175.949 176.000 -0.202 0.000 0.923 215 Q CA 0.030 55.698 55.803 -0.225 0.000 0.949 215 Q CB -0.184 28.542 28.738 -0.020 0.000 1.039 215 Q HN 0.000 nan 8.270 nan 0.000 0.496 216 N N 0.707 119.273 118.700 -0.225 0.000 2.501 216 N HA 0.142 4.875 4.740 -0.012 0.000 0.245 216 N C -2.365 173.037 175.510 -0.179 0.000 0.974 216 N CA -2.025 50.914 53.050 -0.185 0.000 0.941 216 N CB 1.493 39.859 38.487 -0.201 0.000 1.122 216 N HN -0.127 nan 8.380 nan 0.000 0.507 217 P HA -0.042 nan 4.420 nan 0.000 0.234 217 P C 0.865 178.216 177.300 0.085 0.000 1.167 217 P CA 0.713 63.779 63.100 -0.056 0.000 0.763 217 P CB 0.092 31.732 31.700 -0.100 0.000 0.835 218 R N -0.624 119.900 120.500 0.040 0.000 2.297 218 R HA 0.105 4.438 4.340 -0.012 0.000 0.197 218 R C 0.051 176.452 176.300 0.169 0.000 0.943 218 R CA 0.170 56.346 56.100 0.128 0.000 1.038 218 R CB -0.633 29.683 30.300 0.027 0.000 0.957 218 R HN 0.187 nan 8.270 nan 0.000 0.484 219 N N 0.746 119.447 118.700 0.001 0.000 2.498 219 N HA 0.077 4.809 4.740 -0.012 0.000 0.287 219 N C -1.382 173.969 175.510 -0.264 0.000 1.097 219 N CA -0.507 52.396 53.050 -0.244 0.000 0.973 219 N CB 0.954 39.048 38.487 -0.654 0.000 1.153 219 N HN 0.180 nan 8.380 nan 0.000 0.472 220 H N 2.283 120.901 119.070 -0.753 0.000 2.589 220 H HA 0.335 4.883 4.556 -0.013 0.000 0.351 220 H C -1.498 173.378 175.328 -0.753 0.000 1.074 220 H CA -0.651 54.815 56.048 -0.969 0.000 1.203 220 H CB 0.769 29.803 29.762 -1.213 0.000 1.558 220 H HN 0.432 nan 8.280 nan 0.000 0.522 221 F N 4.015 123.615 119.950 -0.583 0.000 2.477 221 F HA 0.432 4.951 4.527 -0.015 0.000 0.335 221 F C 0.264 175.887 175.800 -0.295 0.000 1.130 221 F CA -0.754 57.148 58.000 -0.164 0.000 0.948 221 F CB 1.692 40.796 39.000 0.173 0.000 1.154 221 F HN 0.324 nan 8.300 nan 0.000 0.439 222 R N 2.236 122.760 120.500 0.040 0.000 2.599 222 R HA 0.696 5.029 4.340 -0.012 0.000 0.295 222 R C -1.725 174.571 176.300 -0.007 0.000 0.963 222 R CA -0.508 55.565 56.100 -0.044 0.000 0.883 222 R CB 1.718 31.957 30.300 -0.103 0.000 1.171 222 R HN 0.848 nan 8.270 nan 0.000 0.450 223 c N 4.114 122.572 118.600 -0.236 0.000 2.281 223 c HA 0.405 4.968 4.570 -0.012 0.000 0.325 223 c C -0.519 173.411 174.090 -0.267 0.000 1.282 223 c CA -0.259 55.765 56.329 -0.508 0.000 1.640 223 c CB 0.886 42.947 42.510 -0.748 0.000 2.288 223 c HN 0.866 nan 8.230 nan 0.000 0.507 224 Q N 4.537 124.232 119.800 -0.175 0.000 2.331 224 Q HA 0.691 5.024 4.340 -0.012 0.000 0.267 224 Q C -1.650 174.282 176.000 -0.114 0.000 1.006 224 Q CA -0.420 55.315 55.803 -0.114 0.000 0.818 224 Q CB 1.622 30.339 28.738 -0.035 0.000 1.276 224 Q HN 0.664 nan 8.270 nan 0.000 0.450 225 V N 4.278 124.108 119.914 -0.140 0.000 2.376 225 V HA 0.218 4.331 4.120 -0.012 0.000 0.287 225 V C -0.486 175.511 176.094 -0.162 0.000 1.015 225 V CA -0.786 61.421 62.300 -0.155 0.000 0.834 225 V CB 1.393 33.095 31.823 -0.200 0.000 1.001 225 V HN 0.806 nan 8.190 nan 0.000 0.428 226 Q N 3.848 123.542 119.800 -0.176 0.000 2.286 226 Q HA 0.473 4.806 4.340 -0.012 0.000 0.257 226 Q C -1.283 174.509 176.000 -0.347 0.000 0.941 226 Q CA -0.021 55.603 55.803 -0.298 0.000 0.912 226 Q CB 1.058 29.582 28.738 -0.357 0.000 1.192 226 Q HN 0.622 nan 8.270 nan 0.000 0.410 227 F N 4.446 124.066 119.950 -0.550 0.000 2.520 227 F HA 0.467 4.986 4.527 -0.013 0.000 0.322 227 F C -1.851 173.585 175.800 -0.607 0.000 1.103 227 F CA -1.027 56.698 58.000 -0.459 0.000 0.926 227 F CB 1.113 39.951 39.000 -0.270 0.000 1.154 227 F HN 0.550 nan 8.300 nan 0.000 0.453 228 Y N 5.123 124.716 120.300 -1.177 0.000 2.478 228 Y HA 0.582 5.124 4.550 -0.013 0.000 0.329 228 Y C 0.576 175.697 175.900 -1.299 0.000 0.967 228 Y CA -0.313 57.041 58.100 -1.244 0.000 1.255 228 Y CB 1.203 38.833 38.460 -1.384 0.000 1.103 228 Y HN 0.782 nan 8.280 nan 0.000 0.497 229 G N 2.097 110.445 108.800 -0.754 0.000 3.175 229 G HA2 0.530 4.483 3.960 -0.012 0.000 0.153 229 G HA3 0.530 4.483 3.960 -0.012 0.000 0.153 229 G C -0.489 174.446 174.900 0.057 0.000 1.216 229 G CA -0.946 43.929 45.100 -0.374 0.000 0.943 229 G HN 0.378 nan 8.290 nan 0.000 0.611 230 L N 0.689 121.942 121.223 0.050 0.000 2.466 230 L HA 0.414 4.747 4.340 -0.012 0.000 0.257 230 L C 1.053 177.947 176.870 0.041 0.000 1.189 230 L CA -0.372 54.499 54.840 0.052 0.000 0.813 230 L CB 1.279 43.335 42.059 -0.004 0.000 1.118 230 L HN 0.506 nan 8.230 nan 0.000 0.471 231 S N -0.275 115.445 115.700 0.032 0.000 2.646 231 S HA 0.117 4.579 4.470 -0.012 0.000 0.276 231 S C 0.933 175.536 174.600 0.006 0.000 1.222 231 S CA -0.647 57.565 58.200 0.020 0.000 1.014 231 S CB 1.217 64.423 63.200 0.011 0.000 0.991 231 S HN 0.598 nan 8.310 nan 0.000 0.533 232 E N 2.165 122.366 120.200 0.002 0.000 2.187 232 E HA -0.213 4.130 4.350 -0.012 0.000 0.199 232 E C 1.262 177.873 176.600 0.018 0.000 1.004 232 E CA 1.114 57.514 56.400 0.000 0.000 0.813 232 E CB -0.460 29.241 29.700 0.002 0.000 0.736 232 E HN 0.778 nan 8.360 nan 0.000 0.468 233 N N 0.991 119.704 118.700 0.022 0.000 2.398 233 N HA -0.068 4.665 4.740 -0.012 0.000 0.188 233 N C -0.448 175.090 175.510 0.046 0.000 1.122 233 N CA -0.063 53.005 53.050 0.030 0.000 0.866 233 N CB 0.366 38.864 38.487 0.018 0.000 0.970 233 N HN -0.012 nan 8.380 nan 0.000 0.462 234 D N 1.505 121.942 120.400 0.060 0.000 2.304 234 D HA 0.010 4.642 4.640 -0.012 0.000 0.250 234 D C -0.202 176.184 176.300 0.143 0.000 1.107 234 D CA -0.006 54.050 54.000 0.093 0.000 0.885 234 D CB 1.485 42.347 40.800 0.104 0.000 1.192 234 D HN 0.182 nan 8.370 nan 0.000 0.436 235 E N 2.197 122.479 120.200 0.135 0.000 2.415 235 E HA -0.000 4.343 4.350 -0.012 0.000 0.260 235 E C -1.209 175.543 176.600 0.252 0.000 1.016 235 E CA 0.009 56.496 56.400 0.145 0.000 0.924 235 E CB 0.449 30.198 29.700 0.082 0.000 0.961 235 E HN 0.344 nan 8.360 nan 0.000 0.459 236 W N 4.887 126.193 121.300 0.011 0.000 2.883 236 W HA 0.340 4.994 4.660 -0.011 0.000 0.335 236 W C -0.378 176.144 176.519 0.004 0.000 1.083 236 W CA -0.629 56.721 57.345 0.008 0.000 1.233 236 W CB 2.310 31.776 29.460 0.011 0.000 1.412 236 W HN 0.570 nan 8.180 nan 0.000 0.490 237 T N 2.139 116.085 114.554 -1.012 0.000 3.098 237 T HA 0.070 4.413 4.350 -0.012 0.000 0.246 237 T C 0.734 175.028 174.700 -0.677 0.000 0.983 237 T CA 0.569 62.281 62.100 -0.647 0.000 1.094 237 T CB 0.060 68.646 68.868 -0.471 0.000 1.035 237 T HN 0.474 nan 8.240 nan 0.000 0.456 238 Q N 1.436 120.603 119.800 -1.055 0.000 2.584 238 Q HA 0.106 4.439 4.340 -0.012 0.000 0.218 238 Q C 0.618 176.559 176.000 -0.098 0.000 1.079 238 Q CA -0.156 55.370 55.803 -0.461 0.000 1.008 238 Q CB 0.389 28.897 28.738 -0.383 0.000 1.267 238 Q HN 0.299 nan 8.270 nan 0.000 0.586 239 D N 0.502 120.912 120.400 0.016 0.000 2.084 239 D HA -0.084 4.548 4.640 -0.012 0.000 0.196 239 D C 0.696 177.105 176.300 0.182 0.000 0.985 239 D CA 1.005 55.057 54.000 0.087 0.000 0.826 239 D CB -0.050 40.788 40.800 0.063 0.000 0.978 239 D HN 0.441 nan 8.370 nan 0.000 0.456 240 R N 0.938 121.570 120.500 0.220 0.000 2.784 240 R HA 0.352 4.685 4.340 -0.012 0.000 0.266 240 R C 0.069 176.531 176.300 0.271 0.000 1.044 240 R CA -0.343 55.891 56.100 0.222 0.000 1.151 240 R CB 0.281 30.709 30.300 0.214 0.000 1.037 240 R HN -0.084 nan 8.270 nan 0.000 0.478 241 A N 2.247 125.141 122.820 0.123 0.000 2.546 241 A HA -0.000 4.312 4.320 -0.012 0.000 0.243 241 A C 0.231 177.705 177.584 -0.184 0.000 1.063 241 A CA -0.079 51.968 52.037 0.017 0.000 0.757 241 A CB 0.052 19.043 19.000 -0.016 0.000 0.991 241 A HN 0.769 nan 8.150 nan 0.000 0.503 242 K N 4.029 124.155 120.400 -0.456 0.000 2.473 242 K HA 0.002 4.315 4.320 -0.012 0.000 0.277 242 K C -1.922 174.293 176.600 -0.643 0.000 1.052 242 K CA -0.737 54.861 56.287 -1.149 0.000 1.114 242 K CB 0.403 32.397 32.500 -0.842 0.000 0.869 242 K HN 0.458 nan 8.250 nan 0.000 0.481 243 P HA -0.000 nan 4.420 nan 0.000 0.226 243 P C 0.033 177.323 177.300 -0.016 0.000 1.783 243 P CA -0.253 62.719 63.100 -0.214 0.000 0.980 243 P CB -0.326 31.284 31.700 -0.149 0.000 1.967 244 V N -1.077 118.790 119.914 -0.079 0.000 3.319 244 V HA 0.240 4.352 4.120 -0.012 0.000 0.303 244 V C 0.696 176.810 176.094 0.032 0.000 1.094 244 V CA -0.243 62.037 62.300 -0.032 0.000 1.106 244 V CB -0.766 31.019 31.823 -0.064 0.000 1.099 244 V HN 0.135 nan 8.190 nan 0.000 0.476 245 T N 4.158 118.689 114.554 -0.038 0.000 2.867 245 T HA 0.398 4.740 4.350 -0.012 0.000 0.297 245 T C 0.007 174.647 174.700 -0.100 0.000 0.989 245 T CA 0.362 62.377 62.100 -0.143 0.000 1.159 245 T CB -0.422 68.381 68.868 -0.107 0.000 0.928 245 T HN 1.033 nan 8.240 nan 0.000 0.538 246 Q N 2.156 121.891 119.800 -0.107 0.000 2.687 246 Q HA 0.617 4.950 4.340 -0.012 0.000 0.295 246 Q C -1.753 174.175 176.000 -0.119 0.000 0.920 246 Q CA -1.080 54.674 55.803 -0.082 0.000 0.766 246 Q CB 1.229 29.955 28.738 -0.019 0.000 1.467 246 Q HN 0.495 nan 8.270 nan 0.000 0.415 247 I N 1.552 122.052 120.570 -0.117 0.000 2.389 247 I HA 0.440 4.603 4.170 -0.012 0.000 0.288 247 I C -0.839 175.212 176.117 -0.110 0.000 0.999 247 I CA -1.125 60.097 61.300 -0.131 0.000 1.129 247 I CB 2.007 39.921 38.000 -0.145 0.000 1.288 247 I HN 0.391 nan 8.210 nan 0.000 0.444 248 V N 5.153 124.999 119.914 -0.113 0.000 2.472 248 V HA 0.501 4.614 4.120 -0.012 0.000 0.290 248 V C 0.058 176.082 176.094 -0.116 0.000 1.037 248 V CA -0.256 61.981 62.300 -0.104 0.000 0.908 248 V CB 1.762 33.522 31.823 -0.104 0.000 0.985 248 V HN 0.747 nan 8.190 nan 0.000 0.454 249 S N 2.000 117.639 115.700 -0.102 0.000 2.570 249 S HA 0.903 5.366 4.470 -0.012 0.000 0.286 249 S C -0.545 174.004 174.600 -0.086 0.000 1.099 249 S CA -0.423 57.710 58.200 -0.112 0.000 0.913 249 S CB 1.982 65.111 63.200 -0.118 0.000 1.085 249 S HN 1.116 nan 8.310 nan 0.000 0.480 250 A N 2.033 124.794 122.820 -0.098 0.000 2.422 250 A HA 0.773 5.086 4.320 -0.012 0.000 0.302 250 A C -0.935 176.618 177.584 -0.051 0.000 1.041 250 A CA -0.720 51.278 52.037 -0.065 0.000 0.708 250 A CB 1.141 20.096 19.000 -0.075 0.000 1.257 250 A HN 0.734 nan 8.150 nan 0.000 0.414 251 E N 0.113 120.314 120.200 0.002 0.000 2.281 251 E HA 0.787 5.130 4.350 -0.012 0.000 0.262 251 E C -0.641 176.008 176.600 0.082 0.000 0.933 251 E CA -1.039 55.358 56.400 -0.004 0.000 0.809 251 E CB 2.482 32.237 29.700 0.092 0.000 1.242 251 E HN 1.031 nan 8.360 nan 0.000 0.418 252 A N 1.216 124.077 122.820 0.067 0.000 2.555 252 A HA 0.484 4.797 4.320 -0.012 0.000 0.297 252 A C -2.146 175.612 177.584 0.291 0.000 1.060 252 A CA -0.783 51.420 52.037 0.277 0.000 0.710 252 A CB 0.580 19.794 19.000 0.357 0.000 1.282 252 A HN 0.552 nan 8.150 nan 0.000 0.399 253 W N 1.036 122.528 121.300 0.320 0.000 2.497 253 W HA 0.585 5.239 4.660 -0.009 0.000 0.359 253 W C 0.972 177.474 176.519 -0.029 0.000 1.131 253 W CA 0.275 57.760 57.345 0.233 0.000 1.280 253 W CB 1.337 30.863 29.460 0.109 0.000 1.319 253 W HN 1.067 nan 8.180 nan 0.000 0.626 254 G N 1.692 110.517 108.800 0.041 0.000 2.491 254 G HA2 0.266 4.219 3.960 -0.012 0.000 0.242 254 G HA3 0.266 4.219 3.960 -0.012 0.000 0.242 254 G C -0.382 174.123 174.900 -0.659 0.000 1.266 254 G CA -0.698 43.947 45.100 -0.759 0.000 0.844 254 G HN 0.240 nan 8.290 nan 0.000 0.571 255 R N 1.932 121.832 120.500 -1.001 0.000 2.198 255 R HA 0.314 4.647 4.340 -0.012 0.000 0.339 255 R C 1.357 177.480 176.300 -0.295 0.000 1.020 255 R CA -0.080 55.781 56.100 -0.399 0.000 0.864 255 R CB 0.898 31.118 30.300 -0.133 0.000 1.105 255 R HN 0.593 nan 8.270 nan 0.000 0.463 256 A N 3.174 125.885 122.820 -0.182 0.000 2.023 256 A HA -0.215 4.097 4.320 -0.012 0.000 0.223 256 A C 0.689 178.232 177.584 -0.067 0.000 1.180 256 A CA 1.297 53.265 52.037 -0.116 0.000 0.659 256 A CB -0.433 18.517 19.000 -0.082 0.000 0.817 256 A HN 0.693 nan 8.150 nan 0.000 0.466 257 D N 0.000 120.376 120.400 -0.040 0.000 6.856 257 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 257 D CA 0.000 54.006 54.000 0.010 0.000 0.868 257 D CB 0.000 40.831 40.800 0.052 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683