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 3e3a_1_B DATA FIRST_RESID -13 DATA SEQUENCE ENLYFQGAMD PEFRVINLAY DDNGTGDPVV FIAGRGGAGR TWHPHQVPAF DATA SEQUENCE LAAGYRCITF DNRGIGATEN AEGFTTQTMV ADTAALIETL DIAPARVVGV DATA SEQUENCE SMGAFIAQEL MVVAPELVSS AVLMATRGRL DRARQFFNKA EAELYDSGVQ DATA SEQUENCE LPPTYDARAR LLENFSRKTL NDDVAVGDWI AMFSMWPIKS TPGLRCQLDC DATA SEQUENCE APQTNRLPAY RNIAAPVLVI GFADDVVTPP YLGREVADAL PNGRYLQIPD DATA SEQUENCE AGHLGFFERP EAVNTAMLKF FASVK 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 -13 E HA 0.000 nan 4.350 nan 0.000 0.291 -13 E C 0.000 176.600 176.600 -0.000 0.000 1.382 -13 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 -13 E CB 0.000 29.703 29.700 0.005 0.000 0.812 -12 N N 2.012 120.735 118.700 0.038 0.000 2.841 -12 N HA 0.334 5.074 4.740 0.001 0.000 0.257 -12 N C -0.919 174.708 175.510 0.195 0.000 1.396 -12 N CA -0.195 52.934 53.050 0.132 0.000 0.823 -12 N CB 0.941 39.557 38.487 0.215 0.000 1.162 -12 N HN 0.159 nan 8.380 nan 0.000 0.503 -11 L N 1.979 123.163 121.223 -0.065 0.000 2.312 -11 L HA 0.483 4.824 4.340 0.001 0.000 0.281 -11 L C -0.735 176.103 176.870 -0.054 0.000 1.070 -11 L CA -0.562 54.184 54.840 -0.156 0.000 0.805 -11 L CB 0.631 42.191 42.059 -0.832 0.000 1.174 -11 L HN 0.238 nan 8.230 nan 0.000 0.434 -10 Y N 2.216 122.631 120.300 0.191 0.000 2.477 -10 Y HA 0.520 5.071 4.550 0.001 0.000 0.347 -10 Y C -0.176 176.021 175.900 0.494 0.000 0.981 -10 Y CA -0.918 57.372 58.100 0.316 0.000 1.033 -10 Y CB 2.149 40.679 38.460 0.118 0.000 1.245 -10 Y HN 0.447 nan 8.280 nan 0.000 0.455 -9 F N -0.298 119.865 119.950 0.355 0.000 2.594 -9 F HA 0.646 5.174 4.527 0.001 0.000 0.335 -9 F C -0.789 175.074 175.800 0.105 0.000 1.058 -9 F CA -1.387 56.698 58.000 0.141 0.000 0.981 -9 F CB 1.480 40.419 39.000 -0.102 0.000 1.289 -9 F HN 0.403 nan 8.300 nan 0.000 0.490 -8 Q N 1.538 121.337 119.800 -0.002 0.000 2.303 -8 Q HA 0.561 4.902 4.340 0.001 0.000 0.257 -8 Q C -0.161 175.766 176.000 -0.120 0.000 0.941 -8 Q CA -0.451 55.288 55.803 -0.107 0.000 0.931 -8 Q CB 1.421 30.166 28.738 0.011 0.000 1.215 -8 Q HN 1.045 nan 8.270 nan 0.000 0.437 -7 G N 2.196 110.841 108.800 -0.259 0.000 2.574 -7 G HA2 0.591 4.552 3.960 0.001 0.000 0.248 -7 G HA3 0.591 4.552 3.960 0.001 0.000 0.248 -7 G C -0.724 174.154 174.900 -0.036 0.000 1.422 -7 G CA -0.320 44.712 45.100 -0.112 0.000 1.051 -7 G HN 0.829 nan 8.290 nan 0.000 0.560 -6 A N -0.638 122.169 122.820 -0.021 0.000 2.445 -6 A HA 0.507 4.827 4.320 0.001 0.000 0.242 -6 A C 0.576 178.139 177.584 -0.036 0.000 1.075 -6 A CA 0.043 52.069 52.037 -0.019 0.000 0.777 -6 A CB -0.084 18.911 19.000 -0.009 0.000 1.013 -6 A HN 0.515 nan 8.150 nan 0.000 0.493 -5 M N 2.064 121.640 119.600 -0.040 0.000 2.233 -5 M HA 0.178 4.659 4.480 0.001 0.000 0.350 -5 M C 0.099 176.349 176.300 -0.083 0.000 1.176 -5 M CA -0.456 54.811 55.300 -0.054 0.000 1.150 -5 M CB 0.672 33.238 32.600 -0.057 0.000 1.530 -5 M HN 0.900 nan 8.290 nan 0.000 0.459 -4 D N 3.119 123.477 120.400 -0.070 0.000 2.423 -4 D HA 0.279 4.920 4.640 0.001 0.000 0.255 -4 D C -2.262 173.948 176.300 -0.150 0.000 1.174 -4 D CA -1.994 51.972 54.000 -0.057 0.000 1.008 -4 D CB -0.035 40.769 40.800 0.006 0.000 1.101 -4 D HN 0.205 nan 8.370 nan 0.000 0.516 -3 P HA 0.007 nan 4.420 nan 0.000 0.234 -3 P C 0.139 177.361 177.300 -0.131 0.000 1.167 -3 P CA 0.777 63.767 63.100 -0.184 0.000 0.763 -3 P CB 0.154 31.815 31.700 -0.064 0.000 0.835 -2 E N -1.682 118.508 120.200 -0.016 0.000 2.437 -2 E HA 0.166 4.516 4.350 0.001 0.000 0.189 -2 E C -0.237 176.539 176.600 0.292 0.000 1.054 -2 E CA -0.181 56.309 56.400 0.149 0.000 0.874 -2 E CB -0.731 29.037 29.700 0.113 0.000 1.011 -2 E HN 0.056 nan 8.360 nan 0.000 0.474 -1 F N -0.417 119.548 119.950 0.024 0.000 3.043 -1 F HA -0.306 4.221 4.527 0.001 0.000 0.290 -1 F C 0.220 176.030 175.800 0.016 0.000 0.844 -1 F CA 0.422 58.434 58.000 0.019 0.000 1.184 -1 F CB -1.668 37.342 39.000 0.016 0.000 1.246 -1 F HN -0.003 nan 8.300 nan 0.000 0.536 0 R N -0.070 120.495 120.500 0.108 0.000 2.368 0 R HA 0.624 4.965 4.340 0.001 0.000 0.302 0 R C -0.212 176.110 176.300 0.036 0.000 1.002 0 R CA -0.974 55.171 56.100 0.074 0.000 0.929 0 R CB 1.632 31.967 30.300 0.059 0.000 1.073 0 R HN -0.021 nan 8.270 nan 0.000 0.464 1 V N 5.128 125.062 119.914 0.033 0.000 2.529 1 V HA 0.059 4.179 4.120 0.001 0.000 0.292 1 V C 0.210 176.299 176.094 -0.008 0.000 1.028 1 V CA 0.358 62.664 62.300 0.010 0.000 1.074 1 V CB 0.491 32.322 31.823 0.015 0.000 0.958 1 V HN 0.512 nan 8.190 nan 0.000 0.481 2 I N 5.230 125.779 120.570 -0.035 0.000 2.378 2 I HA 0.371 4.541 4.170 0.001 0.000 0.291 2 I C 0.135 176.193 176.117 -0.099 0.000 0.992 2 I CA 0.058 61.324 61.300 -0.056 0.000 1.154 2 I CB 1.381 39.338 38.000 -0.072 0.000 1.315 2 I HN 0.580 nan 8.210 nan 0.000 0.448 3 N N 6.502 125.166 118.700 -0.059 0.000 2.487 3 N HA 0.742 5.482 4.740 0.001 0.000 0.292 3 N C -1.294 174.179 175.510 -0.062 0.000 1.108 3 N CA -0.654 52.362 53.050 -0.056 0.000 0.956 3 N CB 1.351 39.893 38.487 0.092 0.000 1.176 3 N HN 0.357 nan 8.380 nan 0.000 0.484 4 L N 1.252 122.332 121.223 -0.240 0.000 2.408 4 L HA 0.625 4.966 4.340 0.001 0.000 0.268 4 L C -0.293 176.505 176.870 -0.119 0.000 0.986 4 L CA -1.166 53.552 54.840 -0.203 0.000 0.820 4 L CB 1.902 43.755 42.059 -0.343 0.000 1.303 4 L HN 0.523 nan 8.230 nan 0.000 0.411 5 A N 2.537 125.243 122.820 -0.191 0.000 2.440 5 A HA 0.523 4.844 4.320 0.001 0.000 0.251 5 A C -0.984 176.695 177.584 0.159 0.000 1.089 5 A CA 0.125 51.914 52.037 -0.412 0.000 0.779 5 A CB 0.060 18.766 19.000 -0.490 0.000 1.022 5 A HN 0.661 nan 8.150 nan 0.000 0.492 6 Y N -0.175 120.143 120.300 0.031 0.000 2.609 6 Y HA 0.791 5.342 4.550 0.001 0.000 0.342 6 Y C -1.072 174.900 175.900 0.120 0.000 1.058 6 Y CA -1.662 56.551 58.100 0.188 0.000 1.055 6 Y CB 1.347 39.952 38.460 0.240 0.000 1.292 6 Y HN 0.496 nan 8.280 nan 0.000 0.476 7 D N 0.751 121.284 120.400 0.220 0.000 2.457 7 D HA 0.383 5.023 4.640 0.001 0.000 0.240 7 D C -1.962 174.473 176.300 0.226 0.000 1.041 7 D CA -0.056 54.009 54.000 0.108 0.000 0.861 7 D CB 1.907 42.852 40.800 0.242 0.000 1.394 7 D HN 0.724 nan 8.370 nan 0.000 0.473 8 D N 1.909 122.388 120.400 0.132 0.000 2.613 8 D HA 0.260 4.901 4.640 0.001 0.000 0.230 8 D C -1.490 174.883 176.300 0.122 0.000 1.365 8 D CA -0.514 53.595 54.000 0.182 0.000 0.976 8 D CB 0.510 41.484 40.800 0.289 0.000 1.415 8 D HN 0.196 nan 8.370 nan 0.000 0.589 9 N N 1.817 120.591 118.700 0.123 0.000 2.229 9 N HA 0.727 5.467 4.740 0.001 0.000 0.298 9 N C -0.089 175.478 175.510 0.096 0.000 1.114 9 N CA -0.014 53.098 53.050 0.104 0.000 0.776 9 N CB 2.112 40.671 38.487 0.119 0.000 1.501 9 N HN 0.768 nan 8.380 nan 0.000 0.474 10 G N -0.271 108.577 108.800 0.079 0.000 2.690 10 G HA2 -0.214 3.746 3.960 0.001 0.000 0.686 10 G HA3 -0.214 3.746 3.960 0.001 0.000 0.686 10 G C 0.281 175.212 174.900 0.053 0.000 1.277 10 G CA 0.028 45.171 45.100 0.071 0.000 0.799 10 G HN 0.618 nan 8.290 nan 0.000 0.613 11 T N -1.192 113.382 114.554 0.033 0.000 3.010 11 T HA 0.569 4.920 4.350 0.001 0.000 0.257 11 T C 1.579 176.276 174.700 -0.004 0.000 1.020 11 T CA 1.268 63.377 62.100 0.015 0.000 0.938 11 T CB 0.651 69.523 68.868 0.007 0.000 1.049 11 T HN 1.788 nan 8.240 nan 0.000 0.522 12 G N 1.207 109.999 108.800 -0.012 0.000 2.546 12 G HA2 0.370 4.331 3.960 0.001 0.000 0.239 12 G HA3 0.370 4.331 3.960 0.001 0.000 0.239 12 G C -0.772 174.098 174.900 -0.051 0.000 1.476 12 G CA -0.647 44.414 45.100 -0.065 0.000 1.064 12 G HN 0.278 nan 8.290 nan 0.000 0.561 13 D N 2.027 122.362 120.400 -0.108 0.000 2.434 13 D HA 0.188 4.829 4.640 0.001 0.000 0.252 13 D C -1.859 174.481 176.300 0.067 0.000 1.185 13 D CA -0.421 53.556 54.000 -0.038 0.000 0.886 13 D CB 0.973 41.730 40.800 -0.072 0.000 1.148 13 D HN 0.028 nan 8.370 nan 0.000 0.483 14 P HA 0.034 nan 4.420 nan 0.000 0.271 14 P C -0.522 176.727 177.300 -0.084 0.000 1.216 14 P CA -0.237 62.854 63.100 -0.016 0.000 0.771 14 P CB 0.904 32.571 31.700 -0.054 0.000 0.864 15 V N 4.178 124.023 119.914 -0.115 0.000 2.531 15 V HA 0.248 4.369 4.120 0.001 0.000 0.301 15 V C 0.202 176.094 176.094 -0.337 0.000 1.034 15 V CA -0.816 61.269 62.300 -0.359 0.000 0.865 15 V CB 2.306 33.767 31.823 -0.604 0.000 0.995 15 V HN 0.244 nan 8.190 nan 0.000 0.424 16 V N 4.978 124.642 119.914 -0.417 0.000 2.394 16 V HA 0.511 4.631 4.120 0.001 0.000 0.282 16 V C -0.555 175.239 176.094 -0.500 0.000 1.031 16 V CA -0.371 61.762 62.300 -0.277 0.000 0.881 16 V CB 1.230 32.933 31.823 -0.200 0.000 0.982 16 V HN 0.663 nan 8.190 nan 0.000 0.451 17 F N 4.979 124.704 119.950 -0.375 0.000 2.420 17 F HA 0.628 5.156 4.527 0.001 0.000 0.342 17 F C 0.237 175.871 175.800 -0.277 0.000 1.113 17 F CA -0.563 56.989 58.000 -0.746 0.000 1.059 17 F CB 1.397 39.388 39.000 -1.682 0.000 1.128 17 F HN 0.283 nan 8.300 nan 0.000 0.475 18 I N 3.487 124.063 120.570 0.010 0.000 2.390 18 I HA 0.463 4.633 4.170 0.001 0.000 0.283 18 I C 0.152 176.517 176.117 0.413 0.000 1.016 18 I CA -0.813 60.600 61.300 0.188 0.000 1.151 18 I CB 1.167 39.261 38.000 0.156 0.000 1.293 18 I HN 0.675 nan 8.210 nan 0.000 0.458 19 A N 4.498 127.575 122.820 0.428 0.000 2.492 19 A HA 0.562 4.883 4.320 0.001 0.000 0.236 19 A C 0.845 178.451 177.584 0.037 0.000 1.078 19 A CA 0.341 52.477 52.037 0.165 0.000 0.773 19 A CB 0.043 19.007 19.000 -0.060 0.000 1.023 19 A HN 0.818 nan 8.150 nan 0.000 0.504 20 G N -0.538 108.229 108.800 -0.054 0.000 2.563 20 G HA2 0.438 4.398 3.960 0.001 0.000 0.283 20 G HA3 0.438 4.398 3.960 0.001 0.000 0.283 20 G C 0.308 175.210 174.900 0.004 0.000 1.309 20 G CA -0.658 44.443 45.100 0.001 0.000 1.022 20 G HN 0.978 nan 8.290 nan 0.000 0.501 21 R N -0.576 119.947 120.500 0.038 0.000 2.504 21 R HA 0.320 4.661 4.340 0.001 0.000 0.291 21 R C 1.371 177.667 176.300 -0.006 0.000 0.974 21 R CA 1.519 57.635 56.100 0.028 0.000 1.077 21 R CB -0.331 29.987 30.300 0.029 0.000 0.926 21 R HN 1.308 nan 8.270 nan 0.000 0.407 22 G N 2.338 111.135 108.800 -0.005 0.000 2.176 22 G HA2 -0.233 3.727 3.960 0.001 0.000 0.253 22 G HA3 -0.233 3.727 3.960 0.001 0.000 0.253 22 G C 0.225 175.105 174.900 -0.035 0.000 0.979 22 G CA -0.138 44.954 45.100 -0.013 0.000 0.641 22 G HN 0.942 nan 8.290 nan 0.000 0.530 23 G N 0.226 108.986 108.800 -0.067 0.000 2.325 23 G HA2 0.776 4.737 3.960 0.001 0.000 0.298 23 G HA3 0.776 4.737 3.960 0.001 0.000 0.298 23 G C 0.383 175.234 174.900 -0.081 0.000 1.134 23 G CA 0.784 45.812 45.100 -0.120 0.000 0.876 23 G HN 1.396 nan 8.290 nan 0.000 0.452 24 A N 1.839 124.638 122.820 -0.035 0.000 2.313 24 A HA 0.619 4.939 4.320 0.001 0.000 0.261 24 A C 1.834 179.436 177.584 0.029 0.000 1.090 24 A CA 0.337 52.391 52.037 0.028 0.000 0.807 24 A CB 0.456 19.529 19.000 0.122 0.000 1.055 24 A HN 1.186 nan 8.150 nan 0.000 0.492 25 G N -0.523 108.341 108.800 0.106 0.000 2.450 25 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 25 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 25 G C 1.464 176.580 174.900 0.359 0.000 1.130 25 G CA 1.041 46.292 45.100 0.252 0.000 0.760 25 G HN 0.806 nan 8.290 nan 0.000 0.557 26 R N 0.497 121.178 120.500 0.301 0.000 2.261 26 R HA -0.122 4.218 4.340 0.001 0.000 0.236 26 R C 2.669 179.163 176.300 0.322 0.000 1.141 26 R CA 1.745 58.070 56.100 0.375 0.000 1.001 26 R CB -0.407 30.110 30.300 0.362 0.000 0.866 26 R HN 0.511 nan 8.270 nan 0.000 0.468 27 T N -3.612 110.937 114.554 -0.008 0.000 3.051 27 T HA -0.117 4.233 4.350 0.001 0.000 0.269 27 T C 1.254 175.935 174.700 -0.031 0.000 1.127 27 T CA 0.620 62.559 62.100 -0.269 0.000 1.107 27 T CB -0.266 68.307 68.868 -0.492 0.000 0.898 27 T HN 0.452 nan 8.240 nan 0.000 0.517 28 W N 0.450 121.806 121.300 0.094 0.000 3.003 28 W HA 0.267 4.928 4.660 0.001 0.000 0.257 28 W C 2.448 178.813 176.519 -0.256 0.000 1.308 28 W CA -0.380 56.886 57.345 -0.132 0.000 1.529 28 W CB -0.051 29.129 29.460 -0.466 0.000 1.115 28 W HN 0.364 nan 8.180 nan 0.000 0.659 29 H N -0.045 119.108 119.070 0.138 0.000 2.403 29 H HA -0.011 4.545 4.556 0.001 0.000 0.298 29 H C -0.709 174.623 175.328 0.006 0.000 1.059 29 H CA 1.260 57.354 56.048 0.078 0.000 1.363 29 H CB -1.545 28.292 29.762 0.124 0.000 1.410 29 H HN 0.087 nan 8.280 nan 0.000 0.528 30 P HA -0.070 nan 4.420 nan 0.000 0.223 30 P C 1.017 177.955 177.300 -0.605 0.000 1.151 30 P CA 1.382 64.319 63.100 -0.272 0.000 0.787 30 P CB 0.243 31.736 31.700 -0.346 0.000 0.788 31 H N -2.846 116.151 119.070 -0.122 0.000 2.312 31 H HA 0.231 4.788 4.556 0.001 0.000 0.215 31 H C 1.639 177.004 175.328 0.062 0.000 0.870 31 H CA 0.328 56.325 56.048 -0.085 0.000 0.982 31 H CB 0.021 29.639 29.762 -0.240 0.000 1.330 31 H HN -0.031 nan 8.280 nan 0.000 0.399 32 Q N 1.074 121.004 119.800 0.216 0.000 2.008 32 Q HA -0.002 4.338 4.340 0.001 0.000 0.196 32 Q C 2.549 178.607 176.000 0.097 0.000 0.973 32 Q CA 1.222 57.164 55.803 0.233 0.000 0.826 32 Q CB -0.324 28.526 28.738 0.186 0.000 0.894 32 Q HN 0.060 nan 8.270 nan 0.000 0.439 33 V N 1.864 121.652 119.914 -0.210 0.000 2.231 33 V HA -0.271 3.850 4.120 0.001 0.000 0.250 33 V C -0.923 175.211 176.094 0.065 0.000 1.058 33 V CA 2.493 64.668 62.300 -0.209 0.000 1.022 33 V CB -1.753 29.784 31.823 -0.476 0.000 0.640 33 V HN 0.325 nan 8.190 nan 0.000 0.445 34 P HA -0.126 nan 4.420 nan 0.000 0.218 34 P C 1.509 178.895 177.300 0.143 0.000 1.148 34 P CA 1.986 65.149 63.100 0.106 0.000 0.822 34 P CB -0.147 31.600 31.700 0.078 0.000 0.784 35 A N -1.873 121.060 122.820 0.189 0.000 1.968 35 A HA -0.070 4.251 4.320 0.001 0.000 0.217 35 A C 1.966 179.651 177.584 0.169 0.000 1.169 35 A CA 0.992 53.126 52.037 0.161 0.000 0.638 35 A CB -1.571 17.528 19.000 0.166 0.000 0.812 35 A HN 0.087 nan 8.150 nan 0.000 0.446 36 F N -0.056 119.972 119.950 0.131 0.000 2.163 36 F HA -0.019 4.509 4.527 0.001 0.000 0.297 36 F C 2.109 178.048 175.800 0.231 0.000 1.094 36 F CA 0.988 59.109 58.000 0.202 0.000 1.290 36 F CB -0.232 38.880 39.000 0.187 0.000 1.017 36 F HN 0.082 nan 8.300 nan 0.000 0.483 37 L N -0.317 121.096 121.223 0.318 0.000 2.043 37 L HA -0.274 4.066 4.340 0.001 0.000 0.212 37 L C 2.648 179.601 176.870 0.139 0.000 1.075 37 L CA 1.344 56.303 54.840 0.197 0.000 0.752 37 L CB -0.959 41.184 42.059 0.140 0.000 0.891 37 L HN 0.147 nan 8.230 nan 0.000 0.432 38 A N -0.485 122.409 122.820 0.123 0.000 2.066 38 A HA 0.051 4.372 4.320 0.001 0.000 0.218 38 A C 2.222 179.844 177.584 0.063 0.000 1.157 38 A CA 1.243 53.326 52.037 0.077 0.000 0.670 38 A CB -0.426 18.613 19.000 0.065 0.000 0.804 38 A HN 0.386 nan 8.150 nan 0.000 0.453 39 A N -1.618 121.260 122.820 0.096 0.000 2.278 39 A HA 0.436 4.757 4.320 0.001 0.000 0.212 39 A C 1.632 179.207 177.584 -0.014 0.000 1.213 39 A CA 1.005 53.090 52.037 0.079 0.000 0.840 39 A CB -0.893 18.187 19.000 0.134 0.000 0.866 39 A HN 1.767 nan 8.150 nan 0.000 0.489 40 G N -1.950 106.850 108.800 0.001 0.000 2.136 40 G HA2 -0.292 3.668 3.960 0.001 0.000 0.242 40 G HA3 -0.292 3.668 3.960 0.001 0.000 0.242 40 G C -0.070 174.708 174.900 -0.204 0.000 0.989 40 G CA 0.373 45.408 45.100 -0.109 0.000 0.682 40 G HN 0.470 nan 8.290 nan 0.000 0.522 41 Y N -0.245 120.095 120.300 0.067 0.000 2.307 41 Y HA 0.598 5.149 4.550 0.001 0.000 0.324 41 Y C 1.041 176.998 175.900 0.096 0.000 1.238 41 Y CA -0.570 57.583 58.100 0.088 0.000 1.280 41 Y CB 0.766 39.347 38.460 0.202 0.000 1.248 41 Y HN 0.253 nan 8.280 nan 0.000 0.508 42 R N 1.785 122.415 120.500 0.217 0.000 2.265 42 R HA 0.572 4.912 4.340 0.001 0.000 0.319 42 R C -1.789 174.609 176.300 0.164 0.000 1.006 42 R CA -0.319 55.868 56.100 0.146 0.000 0.880 42 R CB 0.286 30.632 30.300 0.078 0.000 1.077 42 R HN 0.763 nan 8.270 nan 0.000 0.454 43 C N 6.295 125.688 119.300 0.155 0.000 2.303 43 C HA 0.543 5.003 4.460 0.001 0.000 0.326 43 C C -0.268 174.804 174.990 0.138 0.000 1.285 43 C CA -0.963 58.152 59.018 0.162 0.000 1.675 43 C CB 0.404 28.171 27.740 0.045 0.000 2.289 43 C HN 0.644 nan 8.230 nan 0.000 0.512 44 I N 4.034 124.700 120.570 0.161 0.000 2.378 44 I HA 0.500 4.670 4.170 0.001 0.000 0.291 44 I C 0.514 176.788 176.117 0.262 0.000 0.992 44 I CA 0.150 61.557 61.300 0.180 0.000 1.154 44 I CB 1.310 39.345 38.000 0.058 0.000 1.315 44 I HN 0.807 nan 8.210 nan 0.000 0.448 45 T N 3.428 118.174 114.554 0.320 0.000 2.916 45 T HA 0.879 5.229 4.350 0.001 0.000 0.292 45 T C -0.696 174.344 174.700 0.567 0.000 1.055 45 T CA -0.598 61.747 62.100 0.409 0.000 1.009 45 T CB 2.457 71.533 68.868 0.346 0.000 1.118 45 T HN 0.404 nan 8.240 nan 0.000 0.497 46 F N -1.352 118.767 119.950 0.281 0.000 2.686 46 F HA 0.724 5.251 4.527 0.001 0.000 0.311 46 F C -1.782 174.157 175.800 0.231 0.000 1.128 46 F CA -1.499 56.666 58.000 0.275 0.000 0.946 46 F CB 0.526 39.717 39.000 0.317 0.000 1.336 46 F HN 0.362 nan 8.300 nan 0.000 0.457 47 D N 2.231 122.767 120.400 0.227 0.000 2.411 47 D HA 0.208 4.848 4.640 0.001 0.000 0.225 47 D C -0.319 176.016 176.300 0.060 0.000 1.156 47 D CA 0.002 54.039 54.000 0.062 0.000 0.874 47 D CB 0.192 41.039 40.800 0.079 0.000 1.034 47 D HN 0.397 nan 8.370 nan 0.000 0.502 48 N N 1.527 120.134 118.700 -0.155 0.000 2.292 48 N HA -0.127 4.613 4.740 0.001 0.000 0.242 48 N C 0.648 176.141 175.510 -0.027 0.000 1.243 48 N CA 0.278 53.296 53.050 -0.054 0.000 0.851 48 N CB 0.537 38.967 38.487 -0.095 0.000 1.093 48 N HN 0.361 nan 8.380 nan 0.000 0.450 49 R N 0.704 121.150 120.500 -0.090 0.000 2.537 49 R HA 0.078 4.418 4.340 0.001 0.000 0.281 49 R C 0.916 177.008 176.300 -0.346 0.000 0.988 49 R CA 1.254 57.154 56.100 -0.333 0.000 1.077 49 R CB -0.318 29.589 30.300 -0.655 0.000 0.932 49 R HN 0.816 nan 8.270 nan 0.000 0.409 50 G N 3.854 112.542 108.800 -0.187 0.000 2.159 50 G HA2 -0.176 3.785 3.960 0.001 0.000 0.227 50 G HA3 -0.176 3.785 3.960 0.001 0.000 0.227 50 G C -0.251 174.681 174.900 0.054 0.000 0.986 50 G CA -0.129 44.994 45.100 0.039 0.000 0.651 50 G HN 0.466 nan 8.290 nan 0.000 0.523 51 I N 0.572 121.153 120.570 0.019 0.000 2.569 51 I HA 0.651 4.822 4.170 0.001 0.000 0.296 51 I C 1.356 177.498 176.117 0.041 0.000 1.028 51 I CA 0.573 61.894 61.300 0.034 0.000 1.082 51 I CB 0.686 38.698 38.000 0.020 0.000 1.264 51 I HN 1.119 nan 8.210 nan 0.000 0.429 52 G N 5.009 113.842 108.800 0.055 0.000 2.561 52 G HA2 -0.305 3.655 3.960 0.001 0.000 0.289 52 G HA3 -0.305 3.655 3.960 0.001 0.000 0.289 52 G C 1.018 175.955 174.900 0.062 0.000 1.169 52 G CA 0.883 46.019 45.100 0.060 0.000 0.980 52 G HN 0.946 nan 8.290 nan 0.000 0.550 53 A N -0.557 122.306 122.820 0.071 0.000 2.139 53 A HA 0.248 4.568 4.320 0.001 0.000 0.221 53 A C 2.195 179.818 177.584 0.066 0.000 1.159 53 A CA 3.312 55.401 52.037 0.086 0.000 0.662 53 A CB -0.756 18.330 19.000 0.143 0.000 0.796 53 A HN 2.321 nan 8.150 nan 0.000 0.463 54 T N -2.491 112.090 114.554 0.046 0.000 3.293 54 T HA 0.258 4.609 4.350 0.001 0.000 0.276 54 T C 0.901 175.627 174.700 0.044 0.000 1.003 54 T CA 0.353 62.470 62.100 0.029 0.000 0.916 54 T CB -0.139 68.716 68.868 -0.022 0.000 1.134 54 T HN 0.691 nan 8.240 nan 0.000 0.530 55 E N 1.217 121.452 120.200 0.059 0.000 2.268 55 E HA -0.126 4.225 4.350 0.001 0.000 0.195 55 E C 1.103 177.758 176.600 0.093 0.000 0.995 55 E CA 0.716 57.161 56.400 0.075 0.000 0.836 55 E CB -0.321 29.421 29.700 0.070 0.000 0.763 55 E HN 0.317 nan 8.360 nan 0.000 0.491 56 N N 0.976 119.728 118.700 0.086 0.000 2.383 56 N HA 0.141 4.882 4.740 0.001 0.000 0.192 56 N C -0.394 175.183 175.510 0.112 0.000 1.141 56 N CA 0.558 53.664 53.050 0.093 0.000 0.851 56 N CB 0.650 39.183 38.487 0.077 0.000 0.976 56 N HN 0.263 nan 8.380 nan 0.000 0.465 57 A N 1.059 123.964 122.820 0.141 0.000 2.363 57 A HA 0.447 4.768 4.320 0.001 0.000 0.270 57 A C 0.496 178.280 177.584 0.333 0.000 1.121 57 A CA -0.345 51.807 52.037 0.192 0.000 0.800 57 A CB 0.502 19.577 19.000 0.125 0.000 1.052 57 A HN 0.366 nan 8.150 nan 0.000 0.493 58 E N 0.457 120.818 120.200 0.267 0.000 2.456 58 E HA 0.602 4.952 4.350 0.001 0.000 0.276 58 E C 0.371 177.009 176.600 0.063 0.000 0.981 58 E CA -0.827 55.647 56.400 0.124 0.000 0.814 58 E CB 0.762 30.476 29.700 0.024 0.000 1.382 58 E HN 1.780 nan 8.360 nan 0.000 0.459 59 G N 0.452 109.166 108.800 -0.144 0.000 2.203 59 G HA2 -0.307 3.654 3.960 0.001 0.000 0.263 59 G HA3 -0.307 3.654 3.960 0.001 0.000 0.263 59 G C -0.120 174.752 174.900 -0.047 0.000 1.012 59 G CA 0.957 45.993 45.100 -0.107 0.000 0.749 59 G HN 0.519 nan 8.290 nan 0.000 0.512 60 F N 0.285 120.239 119.950 0.005 0.000 2.362 60 F HA 0.885 5.412 4.527 0.001 0.000 0.311 60 F C 0.652 176.463 175.800 0.020 0.000 1.161 60 F CA -0.514 57.492 58.000 0.010 0.000 1.085 60 F CB 0.623 39.632 39.000 0.016 0.000 1.311 60 F HN 0.378 nan 8.300 nan 0.000 0.524 61 T N -3.992 110.724 114.554 0.271 0.000 2.804 61 T HA 0.317 4.668 4.350 0.001 0.000 0.290 61 T C 0.592 175.441 174.700 0.248 0.000 1.099 61 T CA -0.247 61.950 62.100 0.162 0.000 1.011 61 T CB 0.955 69.880 68.868 0.095 0.000 1.291 61 T HN 0.630 nan 8.240 nan 0.000 0.523 62 T N 0.839 115.515 114.554 0.204 0.000 2.597 62 T HA -0.273 4.077 4.350 0.001 0.000 0.267 62 T C 2.005 176.775 174.700 0.117 0.000 1.053 62 T CA 2.465 64.683 62.100 0.197 0.000 1.165 62 T CB -0.719 68.291 68.868 0.236 0.000 0.863 62 T HN 0.847 nan 8.240 nan 0.000 0.427 63 Q N 0.728 120.580 119.800 0.088 0.000 2.112 63 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 63 Q C 2.082 178.122 176.000 0.066 0.000 0.987 63 Q CA 2.297 58.132 55.803 0.053 0.000 0.858 63 Q CB -0.694 28.069 28.738 0.041 0.000 0.905 63 Q HN 0.511 nan 8.270 nan 0.000 0.420 64 T N 1.112 115.728 114.554 0.104 0.000 2.684 64 T HA -0.179 4.172 4.350 0.001 0.000 0.267 64 T C 1.808 176.554 174.700 0.077 0.000 1.036 64 T CA 1.956 64.114 62.100 0.097 0.000 1.148 64 T CB -0.238 68.727 68.868 0.162 0.000 0.863 64 T HN 0.356 nan 8.240 nan 0.000 0.436 65 M N 0.502 120.170 119.600 0.114 0.000 2.254 65 M HA -0.021 4.459 4.480 0.001 0.000 0.265 65 M C 2.509 178.870 176.300 0.101 0.000 1.066 65 M CA 0.889 56.254 55.300 0.107 0.000 1.123 65 M CB -0.568 32.123 32.600 0.153 0.000 1.388 65 M HN 0.077 nan 8.290 nan 0.000 0.425 66 V N 0.698 120.650 119.914 0.064 0.000 2.343 66 V HA -0.267 3.854 4.120 0.001 0.000 0.247 66 V C 2.666 178.770 176.094 0.016 0.000 1.051 66 V CA 2.111 64.424 62.300 0.021 0.000 1.036 66 V CB -1.020 30.791 31.823 -0.019 0.000 0.654 66 V HN 0.517 nan 8.190 nan 0.000 0.451 67 A N -0.204 122.631 122.820 0.025 0.000 1.902 67 A HA -0.234 4.087 4.320 0.001 0.000 0.217 67 A C 1.969 179.576 177.584 0.040 0.000 1.181 67 A CA 1.903 53.951 52.037 0.019 0.000 0.623 67 A CB -0.604 18.406 19.000 0.017 0.000 0.818 67 A HN 0.557 nan 8.150 nan 0.000 0.443 68 D N -0.022 120.421 120.400 0.071 0.000 2.106 68 D HA -0.132 4.509 4.640 0.001 0.000 0.191 68 D C 2.056 178.417 176.300 0.100 0.000 0.997 68 D CA 2.103 56.191 54.000 0.147 0.000 0.834 68 D CB -1.038 39.865 40.800 0.172 0.000 0.956 68 D HN 0.429 nan 8.370 nan 0.000 0.448 69 T N 1.005 115.575 114.554 0.026 0.000 2.720 69 T HA -0.145 4.205 4.350 0.001 0.000 0.268 69 T C 2.057 176.642 174.700 -0.192 0.000 1.037 69 T CA 1.684 63.701 62.100 -0.139 0.000 1.144 69 T CB -0.402 68.462 68.868 -0.006 0.000 0.864 69 T HN 0.240 nan 8.240 nan 0.000 0.444 70 A N 1.626 124.386 122.820 -0.100 0.000 1.908 70 A HA 0.128 4.448 4.320 0.001 0.000 0.218 70 A C 2.705 180.209 177.584 -0.133 0.000 1.181 70 A CA 1.894 53.867 52.037 -0.107 0.000 0.627 70 A CB -1.202 17.763 19.000 -0.058 0.000 0.818 70 A HN 0.532 nan 8.150 nan 0.000 0.445 71 A N -0.537 122.237 122.820 -0.076 0.000 1.933 71 A HA -0.041 4.280 4.320 0.001 0.000 0.218 71 A C 2.130 179.565 177.584 -0.250 0.000 1.175 71 A CA 1.779 53.795 52.037 -0.036 0.000 0.628 71 A CB -0.608 18.489 19.000 0.162 0.000 0.814 71 A HN 0.744 nan 8.150 nan 0.000 0.444 72 L N 0.034 120.884 121.223 -0.622 0.000 1.994 72 L HA -0.109 4.231 4.340 0.001 0.000 0.208 72 L C 2.206 178.650 176.870 -0.710 0.000 1.071 72 L CA 1.906 55.999 54.840 -1.245 0.000 0.745 72 L CB -0.549 40.527 42.059 -1.639 0.000 0.892 72 L HN 0.420 nan 8.230 nan 0.000 0.431 73 I N -0.559 119.725 120.570 -0.476 0.000 2.286 73 I HA -0.273 3.898 4.170 0.001 0.000 0.248 73 I C 2.348 178.319 176.117 -0.243 0.000 1.115 73 I CA 1.374 62.482 61.300 -0.320 0.000 1.392 73 I CB -0.277 37.582 38.000 -0.236 0.000 1.065 73 I HN 0.392 nan 8.210 nan 0.000 0.418 74 E N 0.070 120.142 120.200 -0.213 0.000 2.051 74 E HA -0.137 4.214 4.350 0.001 0.000 0.189 74 E C 2.149 178.669 176.600 -0.133 0.000 0.979 74 E CA 1.605 57.920 56.400 -0.141 0.000 0.803 74 E CB -0.067 29.575 29.700 -0.098 0.000 0.761 74 E HN 0.376 nan 8.360 nan 0.000 0.451 75 T N 1.300 115.755 114.554 -0.165 0.000 2.720 75 T HA -0.127 4.223 4.350 0.001 0.000 0.268 75 T C 1.482 176.101 174.700 -0.135 0.000 1.037 75 T CA 0.831 62.858 62.100 -0.122 0.000 1.144 75 T CB -0.055 68.735 68.868 -0.129 0.000 0.864 75 T HN -0.026 nan 8.240 nan 0.000 0.444 76 L N 0.813 121.904 121.223 -0.219 0.000 2.554 76 L HA 0.227 4.568 4.340 0.001 0.000 0.226 76 L C 0.650 177.452 176.870 -0.113 0.000 1.137 76 L CA 0.537 55.275 54.840 -0.171 0.000 0.863 76 L CB -1.061 40.848 42.059 -0.249 0.000 0.985 76 L HN 0.293 nan 8.230 nan 0.000 0.451 77 D N -0.281 120.052 120.400 -0.112 0.000 2.697 77 D HA -0.242 4.398 4.640 0.001 0.000 0.238 77 D C 0.937 177.189 176.300 -0.080 0.000 1.152 77 D CA 0.896 54.847 54.000 -0.082 0.000 0.666 77 D CB -0.680 40.088 40.800 -0.053 0.000 1.037 77 D HN 0.544 nan 8.370 nan 0.000 0.423 78 I N -3.310 117.198 120.570 -0.103 0.000 4.009 78 I HA 0.523 4.693 4.170 0.001 0.000 0.331 78 I C 0.811 176.871 176.117 -0.096 0.000 1.462 78 I CA -0.667 60.576 61.300 -0.095 0.000 1.117 78 I CB 0.277 38.210 38.000 -0.111 0.000 1.091 78 I HN 0.171 nan 8.210 nan 0.000 0.410 79 A N 3.662 126.426 122.820 -0.092 0.000 2.477 79 A HA 0.550 4.870 4.320 0.001 0.000 0.246 79 A C -2.157 175.388 177.584 -0.065 0.000 1.078 79 A CA -0.775 51.212 52.037 -0.083 0.000 0.770 79 A CB -0.487 18.466 19.000 -0.078 0.000 1.011 79 A HN 0.322 nan 8.150 nan 0.000 0.494 80 P HA 0.553 nan 4.420 nan 0.000 0.290 80 P C -0.613 176.641 177.300 -0.076 0.000 1.276 80 P CA -0.144 62.916 63.100 -0.065 0.000 0.808 80 P CB 1.649 33.319 31.700 -0.049 0.000 0.966 81 A N 3.592 126.355 122.820 -0.096 0.000 2.311 81 A HA 0.566 4.887 4.320 0.001 0.000 0.334 81 A C 0.166 177.674 177.584 -0.127 0.000 1.139 81 A CA -0.899 51.066 52.037 -0.120 0.000 0.830 81 A CB 0.790 19.700 19.000 -0.151 0.000 1.234 81 A HN 0.492 nan 8.150 nan 0.000 0.483 82 R N -0.149 120.240 120.500 -0.184 0.000 2.490 82 R HA 0.471 4.811 4.340 0.001 0.000 0.280 82 R C -1.139 175.002 176.300 -0.266 0.000 1.077 82 R CA 0.014 55.970 56.100 -0.240 0.000 1.065 82 R CB 0.849 30.818 30.300 -0.552 0.000 1.003 82 R HN 0.438 nan 8.270 nan 0.000 0.470 83 V N 3.697 123.523 119.914 -0.146 0.000 2.588 83 V HA 0.335 4.455 4.120 0.001 0.000 0.304 83 V C -0.621 175.334 176.094 -0.232 0.000 1.042 83 V CA -0.791 61.371 62.300 -0.230 0.000 0.877 83 V CB 2.170 33.906 31.823 -0.146 0.000 0.996 83 V HN 0.422 nan 8.190 nan 0.000 0.425 84 V N 3.708 123.298 119.914 -0.541 0.000 2.376 84 V HA 0.793 4.914 4.120 0.001 0.000 0.287 84 V C 0.530 176.362 176.094 -0.436 0.000 1.015 84 V CA -0.194 61.777 62.300 -0.547 0.000 0.834 84 V CB 1.533 32.752 31.823 -1.008 0.000 1.001 84 V HN 0.984 nan 8.190 nan 0.000 0.428 85 G N 2.634 111.326 108.800 -0.180 0.000 2.453 85 G HA2 0.664 4.624 3.960 0.001 0.000 0.323 85 G HA3 0.664 4.624 3.960 0.001 0.000 0.323 85 G C -1.518 173.422 174.900 0.066 0.000 1.198 85 G CA -0.724 44.373 45.100 -0.006 0.000 0.959 85 G HN 0.609 nan 8.290 nan 0.000 0.482 86 V N 1.340 121.342 119.914 0.147 0.000 2.588 86 V HA 0.655 4.775 4.120 0.001 0.000 0.304 86 V C 0.726 176.843 176.094 0.038 0.000 1.042 86 V CA 0.886 63.196 62.300 0.016 0.000 0.877 86 V CB 1.062 32.752 31.823 -0.221 0.000 0.996 86 V HN 1.399 nan 8.190 nan 0.000 0.425 87 S N 4.687 120.422 115.700 0.059 0.000 4.139 87 S HA -0.395 4.075 4.470 0.001 0.000 0.603 87 S C 1.304 175.989 174.600 0.143 0.000 1.897 87 S CA 1.922 60.197 58.200 0.125 0.000 4.241 87 S CB -1.573 61.735 63.200 0.179 0.000 0.221 87 S HN 1.119 nan 8.310 nan 0.000 0.488 88 M N 1.670 121.353 119.600 0.138 0.000 2.106 88 M HA -0.123 4.358 4.480 0.001 0.000 0.259 88 M C 2.023 178.442 176.300 0.198 0.000 1.068 88 M CA 2.511 57.915 55.300 0.174 0.000 1.100 88 M CB -0.962 31.720 32.600 0.137 0.000 1.351 88 M HN 0.683 nan 8.290 nan 0.000 0.404 89 G N -0.667 108.217 108.800 0.140 0.000 2.422 89 G HA2 -0.142 3.819 3.960 0.001 0.000 0.218 89 G HA3 -0.142 3.819 3.960 0.001 0.000 0.218 89 G C 1.446 176.406 174.900 0.101 0.000 1.146 89 G CA 0.879 46.056 45.100 0.128 0.000 0.769 89 G HN 0.636 nan 8.290 nan 0.000 0.547 90 A N 0.052 122.930 122.820 0.097 0.000 1.968 90 A HA 0.192 4.512 4.320 0.001 0.000 0.217 90 A C 2.081 179.716 177.584 0.085 0.000 1.169 90 A CA 1.269 53.336 52.037 0.050 0.000 0.638 90 A CB -0.402 18.616 19.000 0.031 0.000 0.812 90 A HN 0.355 nan 8.150 nan 0.000 0.446 91 F N 0.960 120.916 119.950 0.011 0.000 2.098 91 F HA -0.086 4.442 4.527 0.001 0.000 0.294 91 F C 1.955 177.777 175.800 0.038 0.000 1.107 91 F CA 1.242 59.263 58.000 0.035 0.000 1.234 91 F CB -0.391 38.648 39.000 0.066 0.000 1.002 91 F HN 0.171 nan 8.300 nan 0.000 0.472 92 I N 0.661 121.225 120.570 -0.009 0.000 2.113 92 I HA -0.435 3.736 4.170 0.001 0.000 0.242 92 I C 2.683 178.728 176.117 -0.120 0.000 1.057 92 I CA 1.720 62.974 61.300 -0.077 0.000 1.314 92 I CB -1.286 36.755 38.000 0.068 0.000 1.022 92 I HN 0.258 nan 8.210 nan 0.000 0.408 93 A N 0.001 122.776 122.820 -0.075 0.000 1.933 93 A HA -0.259 4.061 4.320 0.001 0.000 0.218 93 A C 2.235 179.713 177.584 -0.177 0.000 1.175 93 A CA 1.713 53.688 52.037 -0.103 0.000 0.628 93 A CB -0.634 18.313 19.000 -0.089 0.000 0.814 93 A HN 0.526 nan 8.150 nan 0.000 0.444 94 Q N -0.793 118.858 119.800 -0.249 0.000 2.119 94 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 94 Q C 1.829 177.625 176.000 -0.341 0.000 0.972 94 Q CA 1.387 56.939 55.803 -0.418 0.000 0.847 94 Q CB -0.058 28.311 28.738 -0.614 0.000 0.903 94 Q HN 0.582 nan 8.270 nan 0.000 0.433 95 E N 0.455 120.465 120.200 -0.317 0.000 2.216 95 E HA -0.067 4.284 4.350 0.001 0.000 0.192 95 E C 1.946 178.466 176.600 -0.134 0.000 0.988 95 E CA 0.276 56.543 56.400 -0.221 0.000 0.834 95 E CB -0.042 29.433 29.700 -0.375 0.000 0.772 95 E HN 0.349 nan 8.360 nan 0.000 0.479 96 L N 0.306 121.448 121.223 -0.136 0.000 2.012 96 L HA -0.151 4.190 4.340 0.001 0.000 0.210 96 L C 2.332 179.154 176.870 -0.081 0.000 1.073 96 L CA 1.245 56.030 54.840 -0.092 0.000 0.748 96 L CB -0.198 41.809 42.059 -0.087 0.000 0.891 96 L HN 0.191 nan 8.230 nan 0.000 0.431 97 M N -1.607 117.932 119.600 -0.102 0.000 2.358 97 M HA -0.184 4.296 4.480 0.001 0.000 0.264 97 M C 2.004 178.274 176.300 -0.050 0.000 1.064 97 M CA 0.973 56.223 55.300 -0.084 0.000 1.093 97 M CB -0.066 32.464 32.600 -0.117 0.000 1.401 97 M HN 0.140 nan 8.290 nan 0.000 0.440 98 V N -0.409 119.484 119.914 -0.035 0.000 2.346 98 V HA -0.152 3.968 4.120 0.001 0.000 0.244 98 V C 2.202 178.296 176.094 0.001 0.000 1.037 98 V CA 1.706 64.015 62.300 0.015 0.000 1.029 98 V CB -0.087 31.779 31.823 0.072 0.000 0.663 98 V HN 0.464 nan 8.190 nan 0.000 0.454 99 V N -2.094 117.811 119.914 -0.015 0.000 2.878 99 V HA 0.438 4.559 4.120 0.001 0.000 0.250 99 V C 1.106 177.187 176.094 -0.021 0.000 1.075 99 V CA 1.062 63.353 62.300 -0.015 0.000 1.096 99 V CB 0.017 31.829 31.823 -0.018 0.000 0.724 99 V HN 0.373 nan 8.190 nan 0.000 0.467 100 A N 1.002 123.803 122.820 -0.031 0.000 3.355 100 A HA 0.631 4.952 4.320 0.001 0.000 0.290 100 A C -1.234 176.326 177.584 -0.039 0.000 0.973 100 A CA -0.665 51.351 52.037 -0.034 0.000 0.933 100 A CB 0.198 19.174 19.000 -0.041 0.000 1.138 100 A HN 0.356 nan 8.150 nan 0.000 0.490 101 P HA -0.199 nan 4.420 nan 0.000 0.218 101 P C 0.612 177.891 177.300 -0.034 0.000 1.146 101 P CA 1.444 64.525 63.100 -0.032 0.000 0.813 101 P CB 0.284 31.972 31.700 -0.020 0.000 0.778 102 E N -0.553 119.627 120.200 -0.033 0.000 2.338 102 E HA -0.078 4.273 4.350 0.001 0.000 0.197 102 E C 1.541 178.114 176.600 -0.046 0.000 1.007 102 E CA 0.504 56.883 56.400 -0.035 0.000 0.849 102 E CB -0.956 28.725 29.700 -0.032 0.000 0.774 102 E HN 0.194 nan 8.360 nan 0.000 0.506 103 L N -0.020 121.170 121.223 -0.055 0.000 2.591 103 L HA 0.125 4.466 4.340 0.001 0.000 0.228 103 L C -0.221 176.602 176.870 -0.078 0.000 1.133 103 L CA 0.218 55.015 54.840 -0.072 0.000 0.880 103 L CB 0.362 42.373 42.059 -0.081 0.000 1.033 103 L HN -0.114 nan 8.230 nan 0.000 0.450 104 V N -1.184 118.692 119.914 -0.062 0.000 2.567 104 V HA 0.212 4.333 4.120 0.001 0.000 0.298 104 V C 0.933 177.006 176.094 -0.034 0.000 1.047 104 V CA 0.098 62.363 62.300 -0.058 0.000 0.880 104 V CB 1.605 33.393 31.823 -0.058 0.000 1.009 104 V HN 0.217 nan 8.190 nan 0.000 0.429 105 S N 2.773 118.456 115.700 -0.029 0.000 2.406 105 S HA 0.131 4.602 4.470 0.001 0.000 0.224 105 S C 0.730 175.349 174.600 0.032 0.000 1.030 105 S CA 0.643 58.838 58.200 -0.009 0.000 0.958 105 S CB 0.130 63.318 63.200 -0.021 0.000 0.811 105 S HN 1.344 nan 8.310 nan 0.000 0.489 106 S N -0.611 115.134 115.700 0.076 0.000 2.595 106 S HA 0.797 5.268 4.470 0.001 0.000 0.270 106 S C -1.117 173.639 174.600 0.259 0.000 1.145 106 S CA -0.533 57.778 58.200 0.186 0.000 0.825 106 S CB 1.121 64.459 63.200 0.229 0.000 1.107 106 S HN 1.226 nan 8.310 nan 0.000 0.461 107 A N 0.593 123.584 122.820 0.285 0.000 2.539 107 A HA 0.828 5.148 4.320 0.001 0.000 0.296 107 A C -1.345 176.241 177.584 0.003 0.000 1.073 107 A CA -0.820 51.315 52.037 0.163 0.000 0.700 107 A CB 1.718 20.716 19.000 -0.003 0.000 1.296 107 A HN 1.344 nan 8.150 nan 0.000 0.405 108 V N 1.737 121.597 119.914 -0.089 0.000 2.417 108 V HA 0.465 4.586 4.120 0.001 0.000 0.291 108 V C -0.631 175.341 176.094 -0.204 0.000 1.024 108 V CA -0.204 61.920 62.300 -0.293 0.000 0.861 108 V CB 1.093 32.734 31.823 -0.303 0.000 0.985 108 V HN 0.659 nan 8.190 nan 0.000 0.436 109 L N 6.062 127.150 121.223 -0.224 0.000 2.318 109 L HA 0.594 4.934 4.340 0.001 0.000 0.277 109 L C -0.251 176.515 176.870 -0.173 0.000 1.008 109 L CA -0.125 54.621 54.840 -0.157 0.000 0.846 109 L CB 1.252 43.227 42.059 -0.139 0.000 1.220 109 L HN 0.502 nan 8.230 nan 0.000 0.423 110 M N 2.982 122.494 119.600 -0.146 0.000 2.300 110 M HA 0.552 5.033 4.480 0.001 0.000 0.348 110 M C 0.639 176.817 176.300 -0.203 0.000 1.151 110 M CA -0.528 54.630 55.300 -0.236 0.000 1.046 110 M CB 1.831 34.353 32.600 -0.131 0.000 1.647 110 M HN 0.726 nan 8.290 nan 0.000 0.451 111 A N 1.699 124.307 122.820 -0.353 0.000 2.303 111 A HA -0.119 4.201 4.320 0.001 0.000 0.286 111 A C 0.004 177.599 177.584 0.018 0.000 1.429 111 A CA 1.143 53.093 52.037 -0.144 0.000 0.738 111 A CB -1.860 17.146 19.000 0.010 0.000 1.149 111 A HN 0.881 nan 8.150 nan 0.000 0.364 112 T N -0.631 113.918 114.554 -0.008 0.000 2.858 112 T HA 0.911 5.262 4.350 0.001 0.000 0.285 112 T C -0.307 174.401 174.700 0.014 0.000 1.052 112 T CA 0.068 62.187 62.100 0.031 0.000 1.009 112 T CB 0.869 69.751 68.868 0.023 0.000 1.241 112 T HN 1.507 nan 8.240 nan 0.000 0.542 113 R N -0.941 119.582 120.500 0.038 0.000 2.712 113 R HA 0.601 4.942 4.340 0.001 0.000 0.272 113 R C 0.166 176.532 176.300 0.110 0.000 1.032 113 R CA -0.790 55.309 56.100 -0.001 0.000 0.874 113 R CB 0.475 30.723 30.300 -0.087 0.000 1.256 113 R HN 0.666 nan 8.270 nan 0.000 0.468 114 G N 0.071 108.929 108.800 0.097 0.000 3.324 114 G HA2 0.259 4.219 3.960 0.001 0.000 0.251 114 G HA3 0.259 4.219 3.960 0.001 0.000 0.251 114 G C -0.335 174.565 174.900 0.000 0.000 1.072 114 G CA -0.055 45.160 45.100 0.191 0.000 0.787 114 G HN 0.632 nan 8.290 nan 0.000 0.537 115 R N -0.982 119.470 120.500 -0.079 0.000 2.728 115 R HA 0.455 4.796 4.340 0.001 0.000 0.274 115 R C -1.940 174.277 176.300 -0.137 0.000 1.032 115 R CA -0.940 55.092 56.100 -0.113 0.000 0.866 115 R CB 0.363 30.605 30.300 -0.096 0.000 1.263 115 R HN -0.049 nan 8.270 nan 0.000 0.475 116 L N 2.426 123.574 121.223 -0.126 0.000 2.272 116 L HA 0.347 4.688 4.340 0.001 0.000 0.289 116 L C -0.154 176.661 176.870 -0.092 0.000 1.032 116 L CA -1.052 53.717 54.840 -0.118 0.000 0.810 116 L CB 1.332 43.324 42.059 -0.112 0.000 1.205 116 L HN 0.742 nan 8.230 nan 0.000 0.422 117 D N 2.026 122.374 120.400 -0.088 0.000 2.393 117 D HA -0.014 4.627 4.640 0.001 0.000 0.246 117 D C 1.047 177.301 176.300 -0.076 0.000 1.275 117 D CA -0.531 53.440 54.000 -0.048 0.000 0.979 117 D CB 0.798 41.619 40.800 0.035 0.000 1.101 117 D HN 0.324 nan 8.370 nan 0.000 0.505 118 R N 0.185 120.645 120.500 -0.066 0.000 2.096 118 R HA -0.173 4.168 4.340 0.001 0.000 0.240 118 R C 2.081 178.296 176.300 -0.142 0.000 1.139 118 R CA 2.422 58.471 56.100 -0.084 0.000 0.952 118 R CB -0.950 29.299 30.300 -0.085 0.000 0.854 118 R HN 0.580 nan 8.270 nan 0.000 0.436 119 A N -0.040 122.636 122.820 -0.241 0.000 1.873 119 A HA -0.101 4.219 4.320 0.001 0.000 0.215 119 A C 2.161 179.232 177.584 -0.855 0.000 1.186 119 A CA 1.548 53.263 52.037 -0.535 0.000 0.616 119 A CB -0.402 18.261 19.000 -0.561 0.000 0.823 119 A HN 0.218 nan 8.150 nan 0.000 0.442 120 R N -0.476 119.704 120.500 -0.533 0.000 2.096 120 R HA -0.101 4.240 4.340 0.001 0.000 0.235 120 R C 2.322 178.529 176.300 -0.155 0.000 1.127 120 R CA 1.665 57.562 56.100 -0.337 0.000 0.968 120 R CB -0.763 29.441 30.300 -0.160 0.000 0.861 120 R HN 0.757 nan 8.270 nan 0.000 0.440 121 Q N -0.649 119.081 119.800 -0.117 0.000 2.050 121 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 121 Q C 1.745 177.763 176.000 0.029 0.000 0.980 121 Q CA 1.725 57.505 55.803 -0.038 0.000 0.840 121 Q CB -0.428 28.296 28.738 -0.023 0.000 0.898 121 Q HN 0.337 nan 8.270 nan 0.000 0.424 122 F N -0.218 119.663 119.950 -0.115 0.000 2.171 122 F HA -0.097 4.431 4.527 0.001 0.000 0.300 122 F C 1.472 177.354 175.800 0.137 0.000 1.090 122 F CA 1.314 59.302 58.000 -0.020 0.000 1.293 122 F CB -0.255 38.716 39.000 -0.048 0.000 1.013 122 F HN 0.162 nan 8.300 nan 0.000 0.486 123 F N -0.177 119.767 119.950 -0.010 0.000 2.171 123 F HA -0.257 4.270 4.527 0.000 0.000 0.300 123 F C 2.576 178.287 175.800 -0.149 0.000 1.090 123 F CA 0.831 58.771 58.000 -0.099 0.000 1.293 123 F CB -0.536 38.442 39.000 -0.037 0.000 1.013 123 F HN 0.089 nan 8.300 nan 0.000 0.486 124 N N 1.398 120.149 118.700 0.085 0.000 2.135 124 N HA -0.193 4.547 4.740 0.001 0.000 0.186 124 N C 1.864 177.342 175.510 -0.054 0.000 1.027 124 N CA 1.104 54.152 53.050 -0.002 0.000 0.849 124 N CB -0.179 38.297 38.487 -0.019 0.000 1.002 124 N HN 0.224 nan 8.380 nan 0.000 0.425 125 K N 0.556 120.906 120.400 -0.084 0.000 2.074 125 K HA -0.113 4.207 4.320 0.001 0.000 0.209 125 K C 1.945 178.446 176.600 -0.165 0.000 1.048 125 K CA 1.469 57.686 56.287 -0.117 0.000 0.926 125 K CB -0.160 32.266 32.500 -0.124 0.000 0.713 125 K HN 0.192 nan 8.250 nan 0.000 0.444 126 A N 1.046 123.708 122.820 -0.263 0.000 1.873 126 A HA -0.160 4.160 4.320 0.001 0.000 0.215 126 A C 1.928 179.440 177.584 -0.121 0.000 1.186 126 A CA 1.532 53.416 52.037 -0.255 0.000 0.616 126 A CB -0.505 18.285 19.000 -0.351 0.000 0.823 126 A HN 0.452 nan 8.150 nan 0.000 0.442 127 E N -0.369 119.778 120.200 -0.087 0.000 2.085 127 E HA -0.196 4.154 4.350 0.001 0.000 0.194 127 E C 2.283 178.877 176.600 -0.010 0.000 0.994 127 E CA 1.052 57.425 56.400 -0.045 0.000 0.801 127 E CB -0.231 29.442 29.700 -0.045 0.000 0.743 127 E HN 0.614 nan 8.360 nan 0.000 0.453 128 A N 1.116 123.923 122.820 -0.022 0.000 1.898 128 A HA -0.225 4.095 4.320 0.001 0.000 0.216 128 A C 2.015 179.623 177.584 0.041 0.000 1.181 128 A CA 1.445 53.489 52.037 0.011 0.000 0.620 128 A CB -0.429 18.562 19.000 -0.016 0.000 0.819 128 A HN 0.255 nan 8.150 nan 0.000 0.442 129 E N -0.500 119.696 120.200 -0.007 0.000 2.085 129 E HA -0.231 4.120 4.350 0.001 0.000 0.194 129 E C 1.919 178.521 176.600 0.003 0.000 0.994 129 E CA 1.499 57.893 56.400 -0.010 0.000 0.801 129 E CB -0.196 29.476 29.700 -0.045 0.000 0.743 129 E HN 0.464 nan 8.360 nan 0.000 0.453 130 L N 0.410 121.638 121.223 0.008 0.000 1.994 130 L HA -0.211 4.130 4.340 0.001 0.000 0.208 130 L C 2.285 179.179 176.870 0.041 0.000 1.071 130 L CA 2.099 56.948 54.840 0.016 0.000 0.745 130 L CB -1.099 40.971 42.059 0.017 0.000 0.892 130 L HN 0.259 nan 8.230 nan 0.000 0.431 131 Y N 0.619 120.900 120.300 -0.031 0.000 2.114 131 Y HA -0.264 4.286 4.550 0.001 0.000 0.284 131 Y C 2.215 178.102 175.900 -0.021 0.000 1.143 131 Y CA 2.186 60.272 58.100 -0.023 0.000 1.135 131 Y CB -0.459 37.987 38.460 -0.024 0.000 0.980 131 Y HN 0.345 nan 8.280 nan 0.000 0.499 132 D N -0.493 119.956 120.400 0.082 0.000 2.263 132 D HA -0.146 4.494 4.640 0.001 0.000 0.208 132 D C 2.220 178.474 176.300 -0.076 0.000 0.971 132 D CA 1.452 55.455 54.000 0.004 0.000 0.867 132 D CB -0.414 40.427 40.800 0.069 0.000 0.929 132 D HN 0.521 nan 8.370 nan 0.000 0.492 133 S N -1.151 114.503 115.700 -0.076 0.000 2.558 133 S HA 0.229 4.699 4.470 0.001 0.000 0.217 133 S C 1.871 176.409 174.600 -0.103 0.000 0.975 133 S CA 0.639 58.796 58.200 -0.072 0.000 0.912 133 S CB 0.340 63.511 63.200 -0.049 0.000 0.776 133 S HN 0.298 nan 8.310 nan 0.000 0.526 134 G N 1.046 109.743 108.800 -0.171 0.000 2.205 134 G HA2 -0.300 3.661 3.960 0.001 0.000 0.261 134 G HA3 -0.300 3.661 3.960 0.001 0.000 0.261 134 G C 0.254 175.079 174.900 -0.125 0.000 0.980 134 G CA 0.268 45.260 45.100 -0.181 0.000 0.632 134 G HN 1.618 nan 8.290 nan 0.000 0.533 135 V N -1.176 118.683 119.914 -0.092 0.000 2.614 135 V HA 0.663 4.784 4.120 0.001 0.000 0.291 135 V C 0.103 176.169 176.094 -0.047 0.000 1.049 135 V CA -0.692 61.572 62.300 -0.061 0.000 1.038 135 V CB 1.610 33.403 31.823 -0.050 0.000 0.980 135 V HN 0.288 nan 8.190 nan 0.000 0.481 136 Q N 4.913 124.692 119.800 -0.034 0.000 2.340 136 Q HA 0.506 4.847 4.340 0.001 0.000 0.259 136 Q C -0.560 175.441 176.000 0.002 0.000 0.964 136 Q CA -0.420 55.376 55.803 -0.012 0.000 0.900 136 Q CB 1.887 30.619 28.738 -0.010 0.000 1.228 136 Q HN 0.838 nan 8.270 nan 0.000 0.449 137 L N 4.446 125.686 121.223 0.029 0.000 2.455 137 L HA 0.157 4.497 4.340 0.001 0.000 0.272 137 L C -1.785 175.126 176.870 0.069 0.000 1.174 137 L CA -1.614 53.265 54.840 0.065 0.000 0.869 137 L CB -0.448 41.703 42.059 0.153 0.000 1.130 137 L HN 0.218 nan 8.230 nan 0.000 0.474 138 P HA -0.014 nan 4.420 nan 0.000 0.266 138 P C -1.827 175.532 177.300 0.099 0.000 1.193 138 P CA -0.947 62.195 63.100 0.069 0.000 0.770 138 P CB -0.004 31.733 31.700 0.061 0.000 0.836 139 P HA -0.194 nan 4.420 nan 0.000 0.215 139 P C 1.048 178.400 177.300 0.087 0.000 1.157 139 P CA 1.942 65.085 63.100 0.072 0.000 0.868 139 P CB -0.378 31.360 31.700 0.063 0.000 0.788 140 T N -1.055 113.558 114.554 0.098 0.000 2.708 140 T HA -0.197 4.154 4.350 0.001 0.000 0.266 140 T C 1.811 176.571 174.700 0.100 0.000 1.037 140 T CA 1.267 63.427 62.100 0.101 0.000 1.146 140 T CB -1.244 67.681 68.868 0.096 0.000 0.865 140 T HN 0.055 nan 8.240 nan 0.000 0.435 141 Y N 1.939 122.251 120.300 0.020 0.000 2.181 141 Y HA -0.180 4.371 4.550 0.001 0.000 0.288 141 Y C 2.234 178.130 175.900 -0.007 0.000 1.146 141 Y CA 1.615 59.720 58.100 0.008 0.000 1.164 141 Y CB -0.438 38.022 38.460 0.000 0.000 0.982 141 Y HN 0.198 nan 8.280 nan 0.000 0.515 142 D N -0.419 120.011 120.400 0.050 0.000 2.144 142 D HA -0.178 4.462 4.640 0.001 0.000 0.199 142 D C 2.160 178.373 176.300 -0.146 0.000 0.984 142 D CA 1.391 55.362 54.000 -0.048 0.000 0.834 142 D CB -0.243 40.562 40.800 0.009 0.000 0.955 142 D HN 0.425 nan 8.370 nan 0.000 0.465 143 A N 0.339 123.114 122.820 -0.075 0.000 1.897 143 A HA -0.121 4.199 4.320 0.001 0.000 0.215 143 A C 2.175 179.745 177.584 -0.023 0.000 1.181 143 A CA 1.452 53.461 52.037 -0.045 0.000 0.620 143 A CB -0.642 18.461 19.000 0.171 0.000 0.821 143 A HN 0.218 nan 8.150 nan 0.000 0.443 144 R N -0.082 120.380 120.500 -0.064 0.000 2.143 144 R HA -0.244 4.096 4.340 0.001 0.000 0.239 144 R C 2.271 178.461 176.300 -0.184 0.000 1.126 144 R CA 2.180 58.209 56.100 -0.119 0.000 0.927 144 R CB -0.632 29.523 30.300 -0.241 0.000 0.860 144 R HN 0.410 nan 8.270 nan 0.000 0.433 145 A N 0.855 123.473 122.820 -0.337 0.000 1.917 145 A HA -0.227 4.094 4.320 0.001 0.000 0.219 145 A C 2.288 179.747 177.584 -0.208 0.000 1.182 145 A CA 1.859 53.721 52.037 -0.292 0.000 0.633 145 A CB -0.640 18.170 19.000 -0.317 0.000 0.819 145 A HN 0.471 nan 8.150 nan 0.000 0.448 146 R N -1.520 118.838 120.500 -0.238 0.000 2.083 146 R HA -0.134 4.206 4.340 0.001 0.000 0.237 146 R C 2.086 178.341 176.300 -0.075 0.000 1.137 146 R CA 1.502 57.427 56.100 -0.292 0.000 0.951 146 R CB -0.484 29.392 30.300 -0.705 0.000 0.851 146 R HN 0.451 nan 8.270 nan 0.000 0.434 147 L N 0.455 121.755 121.223 0.128 0.000 2.017 147 L HA -0.165 4.176 4.340 0.001 0.000 0.208 147 L C 2.018 179.016 176.870 0.214 0.000 1.073 147 L CA 1.535 56.605 54.840 0.383 0.000 0.745 147 L CB -0.645 41.593 42.059 0.299 0.000 0.894 147 L HN 0.149 nan 8.230 nan 0.000 0.432 148 L N -0.670 120.580 121.223 0.046 0.000 2.027 148 L HA -0.162 4.179 4.340 0.001 0.000 0.206 148 L C 2.451 179.287 176.870 -0.056 0.000 1.074 148 L CA 1.552 56.387 54.840 -0.009 0.000 0.745 148 L CB -0.813 41.206 42.059 -0.067 0.000 0.898 148 L HN 0.274 nan 8.230 nan 0.000 0.433 149 E N -0.754 119.375 120.200 -0.118 0.000 2.267 149 E HA -0.151 4.199 4.350 0.001 0.000 0.197 149 E C 1.629 178.127 176.600 -0.170 0.000 0.998 149 E CA 1.106 57.411 56.400 -0.159 0.000 0.830 149 E CB 0.037 29.617 29.700 -0.200 0.000 0.751 149 E HN 0.498 nan 8.360 nan 0.000 0.491 150 N N -1.457 117.089 118.700 -0.257 0.000 2.317 150 N HA 0.089 4.830 4.740 0.001 0.000 0.199 150 N C -0.403 174.597 175.510 -0.849 0.000 1.145 150 N CA 0.154 52.858 53.050 -0.575 0.000 0.882 150 N CB 0.756 38.728 38.487 -0.857 0.000 1.113 150 N HN -0.006 nan 8.380 nan 0.000 0.486 151 F N 1.381 121.236 119.950 -0.160 0.000 2.523 151 F HA 0.325 4.853 4.527 0.001 0.000 0.329 151 F C 1.186 176.922 175.800 -0.107 0.000 1.061 151 F CA -1.096 56.779 58.000 -0.208 0.000 0.967 151 F CB 1.060 39.893 39.000 -0.279 0.000 1.218 151 F HN -0.211 nan 8.300 nan 0.000 0.480 152 S N 0.924 116.681 115.700 0.095 0.000 2.589 152 S HA 0.241 4.712 4.470 0.001 0.000 0.265 152 S C 1.053 175.704 174.600 0.086 0.000 1.342 152 S CA -0.648 57.594 58.200 0.071 0.000 1.005 152 S CB 0.876 64.109 63.200 0.055 0.000 0.909 152 S HN 0.723 nan 8.310 nan 0.000 0.555 153 R N 1.023 121.563 120.500 0.066 0.000 2.096 153 R HA -0.109 4.231 4.340 0.001 0.000 0.235 153 R C 2.368 178.702 176.300 0.056 0.000 1.127 153 R CA 1.687 57.822 56.100 0.058 0.000 0.968 153 R CB -0.473 29.856 30.300 0.049 0.000 0.861 153 R HN 0.850 nan 8.270 nan 0.000 0.440 154 K N 0.580 121.013 120.400 0.056 0.000 2.063 154 K HA -0.140 4.180 4.320 0.001 0.000 0.208 154 K C 1.781 178.418 176.600 0.060 0.000 1.048 154 K CA 1.961 58.279 56.287 0.052 0.000 0.928 154 K CB -0.093 32.437 32.500 0.050 0.000 0.713 154 K HN 0.013 nan 8.250 nan 0.000 0.442 155 T N 1.690 116.291 114.554 0.078 0.000 2.746 155 T HA -0.079 4.272 4.350 0.001 0.000 0.267 155 T C 1.699 176.441 174.700 0.069 0.000 1.039 155 T CA 1.481 63.638 62.100 0.093 0.000 1.142 155 T CB -0.120 68.816 68.868 0.115 0.000 0.866 155 T HN 0.186 nan 8.240 nan 0.000 0.444 156 L N 1.132 122.394 121.223 0.066 0.000 2.201 156 L HA -0.042 4.299 4.340 0.001 0.000 0.212 156 L C 2.005 178.898 176.870 0.039 0.000 1.105 156 L CA 0.787 55.659 54.840 0.053 0.000 0.775 156 L CB -0.548 41.548 42.059 0.062 0.000 0.913 156 L HN 0.196 nan 8.230 nan 0.000 0.440 157 N N -0.687 118.036 118.700 0.038 0.000 2.461 157 N HA -0.061 4.680 4.740 0.001 0.000 0.188 157 N C 0.243 175.766 175.510 0.020 0.000 1.134 157 N CA 0.508 53.575 53.050 0.028 0.000 0.878 157 N CB -0.184 38.319 38.487 0.028 0.000 0.972 157 N HN 0.181 nan 8.380 nan 0.000 0.456 158 D N 0.658 121.072 120.400 0.022 0.000 2.467 158 D HA 0.105 4.746 4.640 0.001 0.000 0.220 158 D C 0.209 176.506 176.300 -0.006 0.000 1.103 158 D CA -0.397 53.609 54.000 0.010 0.000 0.886 158 D CB 0.632 41.444 40.800 0.020 0.000 1.025 158 D HN -0.160 nan 8.370 nan 0.000 0.514 159 D N 2.271 122.663 120.400 -0.013 0.000 2.133 159 D HA -0.161 4.480 4.640 0.001 0.000 0.195 159 D C 1.992 178.263 176.300 -0.049 0.000 0.997 159 D CA 1.010 54.996 54.000 -0.023 0.000 0.840 159 D CB 0.331 41.119 40.800 -0.020 0.000 0.947 159 D HN 0.286 nan 8.370 nan 0.000 0.452 160 V N 0.796 120.675 119.914 -0.059 0.000 2.323 160 V HA -0.170 3.950 4.120 0.001 0.000 0.244 160 V C 2.444 178.449 176.094 -0.148 0.000 1.041 160 V CA 1.664 63.908 62.300 -0.093 0.000 1.025 160 V CB -0.822 30.951 31.823 -0.083 0.000 0.656 160 V HN 0.199 nan 8.190 nan 0.000 0.451 161 A N -0.106 122.636 122.820 -0.130 0.000 1.877 161 A HA -0.171 4.149 4.320 0.001 0.000 0.216 161 A C 2.427 179.872 177.584 -0.232 0.000 1.186 161 A CA 2.098 54.009 52.037 -0.211 0.000 0.620 161 A CB -0.840 18.137 19.000 -0.039 0.000 0.822 161 A HN 0.290 nan 8.150 nan 0.000 0.443 162 V N 0.037 119.913 119.914 -0.063 0.000 2.282 162 V HA -0.256 3.864 4.120 0.001 0.000 0.249 162 V C 2.808 178.835 176.094 -0.113 0.000 1.057 162 V CA 2.175 64.455 62.300 -0.032 0.000 1.032 162 V CB -1.422 30.397 31.823 -0.007 0.000 0.645 162 V HN 0.651 nan 8.190 nan 0.000 0.447 163 G N -0.457 108.266 108.800 -0.129 0.000 2.446 163 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 163 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 163 G C 1.232 176.001 174.900 -0.219 0.000 1.168 163 G CA 1.156 46.172 45.100 -0.140 0.000 0.771 163 G HN 0.530 nan 8.290 nan 0.000 0.551 164 D N 0.219 120.422 120.400 -0.328 0.000 2.144 164 D HA -0.087 4.554 4.640 0.001 0.000 0.199 164 D C 2.168 178.135 176.300 -0.555 0.000 0.984 164 D CA 0.725 54.448 54.000 -0.462 0.000 0.834 164 D CB -0.354 40.087 40.800 -0.599 0.000 0.955 164 D HN 0.656 nan 8.370 nan 0.000 0.465 165 W N 0.965 122.009 121.300 -0.427 0.000 2.407 165 W HA 0.062 4.723 4.660 0.001 0.000 0.305 165 W C 2.367 178.258 176.519 -1.047 0.000 1.196 165 W CA -0.150 56.754 57.345 -0.735 0.000 1.311 165 W CB -0.510 28.379 29.460 -0.953 0.000 1.135 165 W HN -0.116 nan 8.180 nan 0.000 0.514 166 I N 0.744 121.058 120.570 -0.426 0.000 2.194 166 I HA -0.357 3.814 4.170 0.001 0.000 0.246 166 I C 2.537 178.509 176.117 -0.242 0.000 1.093 166 I CA 1.677 62.808 61.300 -0.281 0.000 1.355 166 I CB -0.811 37.154 38.000 -0.059 0.000 1.046 166 I HN 0.012 nan 8.210 nan 0.000 0.413 167 A N -0.350 122.340 122.820 -0.218 0.000 2.119 167 A HA -0.128 4.193 4.320 0.001 0.000 0.216 167 A C 2.199 179.722 177.584 -0.101 0.000 1.152 167 A CA 1.060 53.023 52.037 -0.124 0.000 0.708 167 A CB -0.461 18.468 19.000 -0.118 0.000 0.805 167 A HN 0.429 nan 8.150 nan 0.000 0.460 168 M N -1.552 117.938 119.600 -0.184 0.000 2.419 168 M HA 0.135 4.615 4.480 0.001 0.000 0.264 168 M C 0.971 177.405 176.300 0.224 0.000 1.082 168 M CA 1.237 56.542 55.300 0.009 0.000 1.119 168 M CB -0.275 32.361 32.600 0.059 0.000 1.398 168 M HN 0.289 nan 8.290 nan 0.000 0.453 169 F N -0.339 119.724 119.950 0.188 0.000 2.186 169 F HA -0.048 4.480 4.527 0.001 0.000 0.299 169 F C 2.458 178.323 175.800 0.109 0.000 1.090 169 F CA 0.927 59.026 58.000 0.164 0.000 1.307 169 F CB -1.686 37.391 39.000 0.128 0.000 1.019 169 F HN 0.147 nan 8.300 nan 0.000 0.489 170 S N 0.496 116.334 115.700 0.229 0.000 2.359 170 S HA -0.275 4.195 4.470 0.001 0.000 0.223 170 S C 2.038 176.671 174.600 0.055 0.000 1.039 170 S CA 1.799 60.066 58.200 0.111 0.000 1.042 170 S CB -0.612 62.617 63.200 0.050 0.000 0.915 170 S HN 0.352 nan 8.310 nan 0.000 0.439 171 M N -1.045 118.558 119.600 0.005 0.000 2.476 171 M HA -0.010 4.471 4.480 0.001 0.000 0.262 171 M C -0.155 175.944 176.300 -0.336 0.000 1.079 171 M CA 1.044 56.233 55.300 -0.186 0.000 1.104 171 M CB -0.066 32.379 32.600 -0.259 0.000 1.409 171 M HN 0.326 nan 8.290 nan 0.000 0.467 172 W N 1.263 122.630 121.300 0.112 0.000 1.950 172 W HA 0.333 4.993 4.660 0.001 0.000 0.289 172 W C -2.381 174.189 176.519 0.085 0.000 0.883 172 W CA -1.826 55.575 57.345 0.092 0.000 2.031 172 W CB 0.119 29.631 29.460 0.086 0.000 2.266 172 W HN -0.134 nan 8.180 nan 0.000 0.400 173 P HA 0.171 nan 4.420 nan 0.000 0.275 173 P C -0.140 177.231 177.300 0.117 0.000 1.228 173 P CA 0.119 63.303 63.100 0.141 0.000 0.786 173 P CB 1.826 33.582 31.700 0.093 0.000 0.927 174 I N 2.280 122.886 120.570 0.060 0.000 2.347 174 I HA 0.264 4.435 4.170 0.001 0.000 0.283 174 I C 0.932 177.072 176.117 0.039 0.000 1.058 174 I CA -0.884 60.438 61.300 0.037 0.000 1.202 174 I CB 0.011 38.001 38.000 -0.017 0.000 1.386 174 I HN 0.371 nan 8.210 nan 0.000 0.475 175 K N 3.702 124.136 120.400 0.056 0.000 2.322 175 K HA 0.170 4.491 4.320 0.001 0.000 0.283 175 K C 0.250 176.893 176.600 0.071 0.000 1.042 175 K CA -0.038 56.286 56.287 0.062 0.000 0.958 175 K CB 0.767 33.306 32.500 0.066 0.000 0.984 175 K HN 0.469 nan 8.250 nan 0.000 0.473 176 S N 2.938 118.693 115.700 0.092 0.000 2.455 176 S HA 0.124 4.594 4.470 0.001 0.000 0.278 176 S C -0.523 174.189 174.600 0.186 0.000 1.216 176 S CA -0.358 57.933 58.200 0.151 0.000 1.055 176 S CB -0.018 63.298 63.200 0.193 0.000 0.939 176 S HN 0.723 nan 8.310 nan 0.000 0.494 177 T N 2.986 117.631 114.554 0.151 0.000 2.883 177 T HA 0.577 4.928 4.350 0.001 0.000 0.296 177 T C -2.569 172.165 174.700 0.055 0.000 1.117 177 T CA -1.711 60.469 62.100 0.132 0.000 1.006 177 T CB 1.394 70.314 68.868 0.086 0.000 1.191 177 T HN 0.185 nan 8.240 nan 0.000 0.508 178 P HA 0.093 nan 4.420 nan 0.000 0.219 178 P C 1.801 179.079 177.300 -0.037 0.000 1.150 178 P CA 1.112 64.218 63.100 0.010 0.000 0.814 178 P CB -0.376 31.381 31.700 0.094 0.000 0.787 179 G N 0.506 109.350 108.800 0.073 0.000 2.446 179 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 179 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 179 G C 1.469 176.432 174.900 0.104 0.000 1.168 179 G CA 0.709 45.919 45.100 0.183 0.000 0.771 179 G HN 0.235 nan 8.290 nan 0.000 0.551 180 L N 0.557 121.781 121.223 0.001 0.000 2.042 180 L HA 0.027 4.368 4.340 0.001 0.000 0.210 180 L C 2.741 179.505 176.870 -0.177 0.000 1.076 180 L CA 2.182 56.989 54.840 -0.054 0.000 0.749 180 L CB -0.395 41.636 42.059 -0.048 0.000 0.893 180 L HN 0.232 nan 8.230 nan 0.000 0.432 181 R N -1.152 119.116 120.500 -0.386 0.000 2.115 181 R HA -0.149 4.191 4.340 0.001 0.000 0.230 181 R C 2.397 178.495 176.300 -0.337 0.000 1.111 181 R CA 1.905 57.675 56.100 -0.550 0.000 0.976 181 R CB -1.441 28.135 30.300 -1.206 0.000 0.870 181 R HN 0.586 nan 8.270 nan 0.000 0.445 182 C N 0.338 119.453 119.300 -0.309 0.000 2.457 182 C HA 0.051 4.512 4.460 0.001 0.000 0.278 182 C C 2.320 177.112 174.990 -0.331 0.000 1.309 182 C CA 0.628 59.386 59.018 -0.433 0.000 1.735 182 C CB -0.718 26.548 27.740 -0.790 0.000 1.992 182 C HN 0.589 nan 8.230 nan 0.000 0.493 183 Q N -0.149 119.601 119.800 -0.084 0.000 2.197 183 Q HA -0.228 4.113 4.340 0.001 0.000 0.207 183 Q C 2.023 178.019 176.000 -0.007 0.000 0.984 183 Q CA 1.311 57.153 55.803 0.064 0.000 0.869 183 Q CB -0.348 28.468 28.738 0.129 0.000 0.906 183 Q HN 0.577 nan 8.270 nan 0.000 0.426 184 L N 1.342 122.521 121.223 -0.073 0.000 2.081 184 L HA -0.208 4.133 4.340 0.001 0.000 0.212 184 L C 1.143 177.969 176.870 -0.072 0.000 1.080 184 L CA 1.853 56.648 54.840 -0.075 0.000 0.754 184 L CB -0.268 41.729 42.059 -0.104 0.000 0.893 184 L HN 0.136 nan 8.230 nan 0.000 0.433 185 D N -2.068 118.278 120.400 -0.091 0.000 2.339 185 D HA 0.054 4.695 4.640 0.001 0.000 0.217 185 D C 0.586 176.873 176.300 -0.022 0.000 1.050 185 D CA 0.275 54.230 54.000 -0.075 0.000 0.856 185 D CB -0.228 40.510 40.800 -0.103 0.000 0.922 185 D HN 0.291 nan 8.370 nan 0.000 0.518 186 C N 2.136 121.451 119.300 0.025 0.000 2.865 186 C HA 0.720 5.180 4.460 0.001 0.000 0.545 186 C C 0.854 175.927 174.990 0.140 0.000 1.154 186 C CA -0.593 58.517 59.018 0.154 0.000 1.375 186 C CB -1.869 26.008 27.740 0.229 0.000 1.627 186 C HN 0.218 nan 8.230 nan 0.000 0.623 187 A N 1.635 124.427 122.820 -0.046 0.000 2.566 187 A HA 0.856 5.177 4.320 0.001 0.000 0.292 187 A C -2.925 174.313 177.584 -0.577 0.000 1.112 187 A CA -1.359 50.407 52.037 -0.453 0.000 0.707 187 A CB 0.847 19.690 19.000 -0.262 0.000 1.302 187 A HN 0.213 nan 8.150 nan 0.000 0.409 188 P HA 0.164 nan 4.420 nan 0.000 0.263 188 P C 0.175 177.377 177.300 -0.164 0.000 1.345 188 P CA 0.362 63.215 63.100 -0.412 0.000 1.119 188 P CB 0.426 31.900 31.700 -0.377 0.000 1.363 189 Q N 1.169 120.932 119.800 -0.062 0.000 2.197 189 Q HA -0.115 4.226 4.340 0.001 0.000 0.207 189 Q C 0.985 176.968 176.000 -0.029 0.000 0.984 189 Q CA 1.552 57.336 55.803 -0.032 0.000 0.869 189 Q CB -0.228 28.513 28.738 0.006 0.000 0.906 189 Q HN 0.532 nan 8.270 nan 0.000 0.426 190 T N -3.664 110.878 114.554 -0.020 0.000 2.831 190 T HA 0.351 4.701 4.350 0.001 0.000 0.287 190 T C -0.456 174.215 174.700 -0.047 0.000 1.070 190 T CA -1.089 60.994 62.100 -0.028 0.000 1.010 190 T CB 0.832 69.691 68.868 -0.016 0.000 1.264 190 T HN -0.117 nan 8.240 nan 0.000 0.532 191 N N 0.732 119.397 118.700 -0.059 0.000 2.416 191 N HA 0.146 4.887 4.740 0.001 0.000 0.265 191 N C 0.768 176.202 175.510 -0.127 0.000 1.195 191 N CA -0.346 52.653 53.050 -0.085 0.000 0.943 191 N CB 0.364 38.805 38.487 -0.077 0.000 1.115 191 N HN 0.404 nan 8.380 nan 0.000 0.481 192 R N 3.417 123.807 120.500 -0.183 0.000 2.300 192 R HA 0.160 4.500 4.340 0.001 0.000 0.199 192 R C 1.467 177.318 176.300 -0.748 0.000 0.920 192 R CA 0.005 55.869 56.100 -0.392 0.000 1.046 192 R CB -0.248 29.870 30.300 -0.303 0.000 0.984 192 R HN 0.614 nan 8.270 nan 0.000 0.493 193 L N 0.929 121.891 121.223 -0.435 0.000 2.042 193 L HA -0.137 4.203 4.340 0.001 0.000 0.210 193 L C -0.596 176.148 176.870 -0.211 0.000 1.076 193 L CA 1.605 56.265 54.840 -0.300 0.000 0.749 193 L CB -1.603 40.393 42.059 -0.106 0.000 0.893 193 L HN 0.064 nan 8.230 nan 0.000 0.432 194 P HA -0.193 nan 4.420 nan 0.000 0.215 194 P C 1.509 178.756 177.300 -0.087 0.000 1.153 194 P CA 1.799 64.841 63.100 -0.097 0.000 0.853 194 P CB -0.024 31.628 31.700 -0.080 0.000 0.788 195 A N -1.632 121.090 122.820 -0.163 0.000 2.024 195 A HA -0.201 4.120 4.320 0.001 0.000 0.220 195 A C 1.921 179.578 177.584 0.122 0.000 1.164 195 A CA 1.295 53.294 52.037 -0.064 0.000 0.643 195 A CB -1.802 17.138 19.000 -0.099 0.000 0.806 195 A HN 0.300 nan 8.150 nan 0.000 0.451 196 Y N -1.491 118.807 120.300 -0.002 0.000 2.544 196 Y HA 0.042 4.592 4.550 0.001 0.000 0.286 196 Y C 2.390 178.286 175.900 -0.006 0.000 1.141 196 Y CA -0.050 58.046 58.100 -0.006 0.000 1.299 196 Y CB 0.047 38.506 38.460 -0.002 0.000 1.030 196 Y HN 0.225 nan 8.280 nan 0.000 0.543 197 R N 0.514 121.095 120.500 0.136 0.000 2.328 197 R HA -0.095 4.246 4.340 0.001 0.000 0.207 197 R C 0.635 176.970 176.300 0.059 0.000 1.056 197 R CA 0.854 57.000 56.100 0.077 0.000 1.016 197 R CB -0.181 30.144 30.300 0.042 0.000 0.872 197 R HN 0.456 nan 8.270 nan 0.000 0.471 198 N N -0.365 118.377 118.700 0.069 0.000 2.280 198 N HA 0.116 4.857 4.740 0.001 0.000 0.192 198 N C -0.383 175.150 175.510 0.039 0.000 1.109 198 N CA -0.021 53.057 53.050 0.046 0.000 0.855 198 N CB 0.582 39.092 38.487 0.039 0.000 0.974 198 N HN 0.013 nan 8.380 nan 0.000 0.482 199 I N 0.958 121.555 120.570 0.045 0.000 2.436 199 I HA 0.087 4.258 4.170 0.001 0.000 0.289 199 I C 1.149 177.273 176.117 0.011 0.000 1.083 199 I CA -0.340 60.968 61.300 0.013 0.000 1.372 199 I CB 1.292 39.280 38.000 -0.021 0.000 1.408 199 I HN 0.106 nan 8.210 nan 0.000 0.516 200 A N 5.606 128.431 122.820 0.008 0.000 2.021 200 A HA 0.331 4.651 4.320 0.001 0.000 0.216 200 A C 1.438 179.031 177.584 0.015 0.000 1.163 200 A CA 0.539 52.583 52.037 0.011 0.000 0.676 200 A CB -0.125 18.880 19.000 0.008 0.000 0.818 200 A HN 0.735 nan 8.150 nan 0.000 0.453 201 A N 0.993 123.819 122.820 0.011 0.000 2.483 201 A HA 0.492 4.812 4.320 0.001 0.000 0.238 201 A C -2.419 175.199 177.584 0.056 0.000 1.070 201 A CA -1.050 51.003 52.037 0.026 0.000 0.770 201 A CB -0.398 18.614 19.000 0.019 0.000 1.008 201 A HN 0.236 nan 8.150 nan 0.000 0.497 202 P HA 0.324 nan 4.420 nan 0.000 0.271 202 P C -0.919 176.563 177.300 0.303 0.000 1.220 202 P CA 0.121 63.329 63.100 0.180 0.000 0.768 202 P CB 0.786 32.577 31.700 0.152 0.000 0.848 203 V N 4.683 124.706 119.914 0.182 0.000 2.638 203 V HA 0.286 4.407 4.120 0.001 0.000 0.306 203 V C -0.288 175.562 176.094 -0.407 0.000 1.052 203 V CA -0.789 61.480 62.300 -0.052 0.000 0.885 203 V CB 2.159 33.928 31.823 -0.090 0.000 0.999 203 V HN 0.332 nan 8.190 nan 0.000 0.424 204 L N 6.447 127.057 121.223 -1.022 0.000 2.265 204 L HA 0.710 5.050 4.340 0.001 0.000 0.289 204 L C -0.254 176.294 176.870 -0.537 0.000 1.033 204 L CA -0.044 54.225 54.840 -0.952 0.000 0.814 204 L CB 1.584 42.727 42.059 -1.526 0.000 1.203 204 L HN 0.594 nan 8.230 nan 0.000 0.423 205 V N 6.590 126.308 119.914 -0.326 0.000 2.439 205 V HA 0.568 4.688 4.120 0.001 0.000 0.282 205 V C -0.208 175.697 176.094 -0.316 0.000 1.039 205 V CA -0.414 61.750 62.300 -0.227 0.000 0.913 205 V CB 1.277 33.059 31.823 -0.068 0.000 0.983 205 V HN 0.678 nan 8.190 nan 0.000 0.460 206 I N 6.773 127.131 120.570 -0.354 0.000 2.330 206 I HA 0.547 4.717 4.170 0.001 0.000 0.289 206 I C 0.897 176.689 176.117 -0.541 0.000 1.001 206 I CA -0.296 60.718 61.300 -0.477 0.000 1.193 206 I CB 1.385 39.158 38.000 -0.378 0.000 1.345 206 I HN 0.813 nan 8.210 nan 0.000 0.461 207 G N 6.037 114.550 108.800 -0.479 0.000 2.348 207 G HA2 0.584 4.545 3.960 0.001 0.000 0.312 207 G HA3 0.584 4.545 3.960 0.001 0.000 0.312 207 G C -0.908 173.910 174.900 -0.138 0.000 1.126 207 G CA -0.390 44.612 45.100 -0.162 0.000 0.865 207 G HN 0.455 nan 8.290 nan 0.000 0.474 208 F N 1.894 121.904 119.950 0.100 0.000 2.404 208 F HA 0.371 4.898 4.527 0.001 0.000 0.354 208 F C 1.548 177.406 175.800 0.096 0.000 1.122 208 F CA -0.947 57.099 58.000 0.077 0.000 1.080 208 F CB 2.139 41.179 39.000 0.066 0.000 1.131 208 F HN 0.605 nan 8.300 nan 0.000 0.471 209 A N 1.909 124.895 122.820 0.277 0.000 1.927 209 A HA -0.232 4.089 4.320 0.001 0.000 0.220 209 A C 1.478 179.159 177.584 0.161 0.000 1.185 209 A CA 2.107 54.257 52.037 0.188 0.000 0.639 209 A CB -0.371 18.713 19.000 0.140 0.000 0.820 209 A HN 0.722 nan 8.150 nan 0.000 0.451 210 D N -0.585 119.906 120.400 0.152 0.000 2.369 210 D HA 0.103 4.743 4.640 0.001 0.000 0.211 210 D C -0.245 176.130 176.300 0.125 0.000 1.077 210 D CA -0.159 53.909 54.000 0.113 0.000 0.842 210 D CB -0.008 40.839 40.800 0.078 0.000 0.947 210 D HN 0.301 nan 8.370 nan 0.000 0.509 211 D N 0.898 121.410 120.400 0.188 0.000 2.412 211 D HA -0.048 4.593 4.640 0.001 0.000 0.257 211 D C 1.478 177.873 176.300 0.159 0.000 1.217 211 D CA 0.059 54.186 54.000 0.212 0.000 0.897 211 D CB 1.173 42.182 40.800 0.347 0.000 1.132 211 D HN 0.003 nan 8.370 nan 0.000 0.493 212 V N 2.196 122.176 119.914 0.111 0.000 3.471 212 V HA 0.013 4.134 4.120 0.001 0.000 0.258 212 V C 1.829 178.002 176.094 0.132 0.000 1.192 212 V CA 0.207 62.587 62.300 0.133 0.000 1.116 212 V CB 0.104 32.004 31.823 0.129 0.000 0.792 212 V HN 0.352 nan 8.190 nan 0.000 0.459 213 V N 2.150 122.038 119.914 -0.044 0.000 2.283 213 V HA -0.034 4.086 4.120 0.001 0.000 0.243 213 V C 1.486 177.508 176.094 -0.121 0.000 1.039 213 V CA 2.282 64.458 62.300 -0.207 0.000 1.016 213 V CB -0.540 30.797 31.823 -0.811 0.000 0.650 213 V HN 0.852 nan 8.190 nan 0.000 0.449 214 T N -0.838 113.679 114.554 -0.062 0.000 3.064 214 T HA 0.441 4.791 4.350 0.001 0.000 0.367 214 T C -2.682 172.078 174.700 0.099 0.000 1.202 214 T CA -1.894 60.231 62.100 0.043 0.000 1.133 214 T CB 1.552 70.490 68.868 0.116 0.000 1.074 214 T HN 0.143 nan 8.240 nan 0.000 0.519 215 P HA 0.231 nan 4.420 nan 0.000 0.271 215 P C -2.051 175.337 177.300 0.147 0.000 1.233 215 P CA -1.302 61.900 63.100 0.169 0.000 0.789 215 P CB 0.467 32.329 31.700 0.270 0.000 0.951 216 P HA -0.166 nan 4.420 nan 0.000 0.216 216 P C 1.620 178.969 177.300 0.082 0.000 1.150 216 P CA 1.631 64.838 63.100 0.179 0.000 0.837 216 P CB -0.716 31.120 31.700 0.226 0.000 0.786 217 Y N -1.379 118.895 120.300 -0.044 0.000 2.421 217 Y HA -0.045 4.506 4.550 0.002 0.000 0.292 217 Y C 1.761 177.602 175.900 -0.099 0.000 1.136 217 Y CA 0.729 58.764 58.100 -0.108 0.000 1.255 217 Y CB -1.295 37.119 38.460 -0.077 0.000 0.991 217 Y HN -0.148 nan 8.280 nan 0.000 0.552 218 L N 0.560 121.408 121.223 -0.624 0.000 2.131 218 L HA 0.003 4.344 4.340 0.001 0.000 0.206 218 L C 2.723 179.453 176.870 -0.233 0.000 1.087 218 L CA 1.070 55.578 54.840 -0.554 0.000 0.767 218 L CB -1.009 40.766 42.059 -0.474 0.000 0.917 218 L HN 0.519 nan 8.230 nan 0.000 0.441 219 G N -0.121 108.603 108.800 -0.128 0.000 2.421 219 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 219 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 219 G C 1.720 176.567 174.900 -0.088 0.000 1.171 219 G CA 0.245 45.332 45.100 -0.022 0.000 0.775 219 G HN 0.222 nan 8.290 nan 0.000 0.543 220 R N 0.364 120.651 120.500 -0.354 0.000 2.096 220 R HA -0.122 4.219 4.340 0.001 0.000 0.240 220 R C 2.513 178.688 176.300 -0.209 0.000 1.139 220 R CA 1.648 57.434 56.100 -0.525 0.000 0.952 220 R CB -0.395 29.552 30.300 -0.588 0.000 0.854 220 R HN 0.486 nan 8.270 nan 0.000 0.436 221 E N -0.039 120.065 120.200 -0.160 0.000 2.070 221 E HA -0.204 4.147 4.350 0.001 0.000 0.197 221 E C 2.065 178.653 176.600 -0.020 0.000 1.004 221 E CA 1.693 58.041 56.400 -0.087 0.000 0.805 221 E CB -0.062 29.567 29.700 -0.118 0.000 0.744 221 E HN 0.114 nan 8.360 nan 0.000 0.451 222 V N 1.251 121.166 119.914 0.003 0.000 2.255 222 V HA -0.326 3.795 4.120 0.001 0.000 0.247 222 V C 2.345 178.466 176.094 0.045 0.000 1.051 222 V CA 2.004 64.351 62.300 0.077 0.000 1.018 222 V CB -0.857 31.006 31.823 0.067 0.000 0.641 222 V HN 0.369 nan 8.190 nan 0.000 0.445 223 A N -0.130 122.701 122.820 0.018 0.000 1.940 223 A HA -0.275 4.046 4.320 0.001 0.000 0.219 223 A C 1.941 179.535 177.584 0.018 0.000 1.176 223 A CA 2.174 54.225 52.037 0.023 0.000 0.631 223 A CB -0.670 18.377 19.000 0.079 0.000 0.814 223 A HN 0.575 nan 8.150 nan 0.000 0.446 224 D N -0.031 120.370 120.400 0.002 0.000 2.144 224 D HA -0.007 4.634 4.640 0.001 0.000 0.200 224 D C 2.188 178.502 176.300 0.023 0.000 0.978 224 D CA 1.480 55.482 54.000 0.005 0.000 0.833 224 D CB -0.407 40.386 40.800 -0.013 0.000 0.961 224 D HN 0.437 nan 8.370 nan 0.000 0.470 225 A N 0.514 123.360 122.820 0.043 0.000 1.930 225 A HA -0.012 4.309 4.320 0.001 0.000 0.217 225 A C 1.209 178.840 177.584 0.078 0.000 1.175 225 A CA 0.314 52.393 52.037 0.069 0.000 0.627 225 A CB -0.586 18.486 19.000 0.119 0.000 0.815 225 A HN 0.192 nan 8.150 nan 0.000 0.443 226 L N 0.420 121.683 121.223 0.067 0.000 2.477 226 L HA 0.091 4.431 4.340 0.001 0.000 0.272 226 L C -1.487 175.403 176.870 0.032 0.000 1.157 226 L CA -1.367 53.498 54.840 0.042 0.000 0.889 226 L CB 0.466 42.528 42.059 0.006 0.000 1.158 226 L HN 0.109 nan 8.230 nan 0.000 0.473 227 P HA -0.148 nan 4.420 nan 0.000 0.215 227 P C 0.272 177.588 177.300 0.027 0.000 1.157 227 P CA 1.416 64.532 63.100 0.027 0.000 0.874 227 P CB 0.179 31.895 31.700 0.025 0.000 0.790 228 N N -0.742 117.975 118.700 0.029 0.000 2.458 228 N HA 0.180 4.920 4.740 0.001 0.000 0.274 228 N C 0.447 175.984 175.510 0.044 0.000 1.242 228 N CA 0.065 53.140 53.050 0.041 0.000 0.904 228 N CB 0.666 39.182 38.487 0.048 0.000 1.206 228 N HN 0.051 nan 8.380 nan 0.000 0.510 229 G N 0.484 109.297 108.800 0.022 0.000 2.367 229 G HA2 0.482 4.442 3.960 0.001 0.000 0.314 229 G HA3 0.482 4.442 3.960 0.001 0.000 0.314 229 G C -0.311 174.591 174.900 0.003 0.000 1.130 229 G CA -0.430 44.667 45.100 -0.005 0.000 0.864 229 G HN 0.184 nan 8.290 nan 0.000 0.486 230 R N 0.812 121.293 120.500 -0.032 0.000 2.750 230 R HA 0.489 4.830 4.340 0.001 0.000 0.281 230 R C -1.800 174.492 176.300 -0.013 0.000 0.972 230 R CA -0.905 55.191 56.100 -0.008 0.000 0.912 230 R CB 1.725 32.021 30.300 -0.007 0.000 1.187 230 R HN 0.530 nan 8.270 nan 0.000 0.464 231 Y N 4.394 124.643 120.300 -0.085 0.000 2.328 231 Y HA 0.440 4.990 4.550 0.001 0.000 0.337 231 Y C -1.422 174.431 175.900 -0.078 0.000 1.008 231 Y CA -0.745 57.301 58.100 -0.091 0.000 1.129 231 Y CB 1.081 39.506 38.460 -0.058 0.000 1.185 231 Y HN 0.524 nan 8.280 nan 0.000 0.476 232 L N 5.862 126.630 121.223 -0.758 0.000 2.346 232 L HA 0.539 4.880 4.340 0.001 0.000 0.274 232 L C -1.265 175.025 176.870 -0.966 0.000 1.007 232 L CA -0.613 53.829 54.840 -0.662 0.000 0.818 232 L CB 2.070 43.919 42.059 -0.350 0.000 1.284 232 L HN 0.753 nan 8.230 nan 0.000 0.424 233 Q N 3.873 123.377 119.800 -0.495 0.000 2.330 233 Q HA 0.528 4.868 4.340 0.001 0.000 0.269 233 Q C -1.464 174.517 176.000 -0.031 0.000 1.022 233 Q CA -0.713 54.955 55.803 -0.226 0.000 0.796 233 Q CB 1.577 30.356 28.738 0.069 0.000 1.271 233 Q HN 0.574 nan 8.270 nan 0.000 0.450 234 I N 6.489 127.105 120.570 0.077 0.000 2.325 234 I HA 0.316 4.487 4.170 0.001 0.000 0.291 234 I C -2.028 174.175 176.117 0.144 0.000 1.019 234 I CA -2.302 59.083 61.300 0.140 0.000 1.302 234 I CB 0.511 38.670 38.000 0.265 0.000 1.401 234 I HN 0.520 nan 8.210 nan 0.000 0.485 235 P HA 0.111 nan 4.420 nan 0.000 0.274 235 P C -0.338 177.008 177.300 0.077 0.000 1.237 235 P CA 0.032 63.185 63.100 0.088 0.000 0.793 235 P CB 0.603 32.343 31.700 0.066 0.000 0.977 236 D N -2.151 118.291 120.400 0.071 0.000 2.800 236 D HA -0.150 4.490 4.640 0.001 0.000 0.232 236 D C -0.310 176.008 176.300 0.030 0.000 1.137 236 D CA 1.302 55.334 54.000 0.053 0.000 0.718 236 D CB -1.624 39.205 40.800 0.047 0.000 1.084 236 D HN 0.609 nan 8.370 nan 0.000 0.432 237 A N 0.176 123.015 122.820 0.031 0.000 2.335 237 A HA 0.699 5.019 4.320 0.001 0.000 0.304 237 A C 0.798 178.348 177.584 -0.058 0.000 1.118 237 A CA 0.110 52.100 52.037 -0.079 0.000 0.757 237 A CB 1.703 20.623 19.000 -0.134 0.000 1.188 237 A HN 0.182 nan 8.150 nan 0.000 0.460 238 G N -0.211 108.497 108.800 -0.154 0.000 2.588 238 G HA2 0.323 4.283 3.960 0.001 0.000 0.278 238 G HA3 0.323 4.283 3.960 0.001 0.000 0.278 238 G C 0.739 175.568 174.900 -0.118 0.000 1.307 238 G CA 0.109 45.139 45.100 -0.117 0.000 1.016 238 G HN 0.980 nan 8.290 nan 0.000 0.503 239 H N -0.914 118.081 119.070 -0.124 0.000 2.431 239 H HA -0.047 4.509 4.556 0.001 0.000 0.297 239 H C 1.882 177.159 175.328 -0.086 0.000 1.115 239 H CA 1.414 57.466 56.048 0.008 0.000 1.277 239 H CB -0.073 29.655 29.762 -0.057 0.000 1.372 239 H HN 0.120 nan 8.280 nan 0.000 0.516 240 L N 0.201 121.110 121.223 -0.525 0.000 2.851 240 L HA 0.175 4.516 4.340 0.001 0.000 0.237 240 L C 2.125 178.491 176.870 -0.840 0.000 1.257 240 L CA 0.187 54.597 54.840 -0.717 0.000 1.061 240 L CB -0.033 41.447 42.059 -0.964 0.000 1.372 240 L HN 0.404 nan 8.230 nan 0.000 0.493 241 G N 1.304 109.388 108.800 -1.193 0.000 2.545 241 G HA2 -0.367 3.594 3.960 0.001 0.000 0.222 241 G HA3 -0.367 3.594 3.960 0.001 0.000 0.222 241 G C 1.282 175.721 174.900 -0.768 0.000 1.126 241 G CA 1.244 45.428 45.100 -1.527 0.000 0.754 241 G HN 0.635 nan 8.290 nan 0.000 0.583 242 F N -1.909 117.760 119.950 -0.469 0.000 2.502 242 F HA 0.404 4.931 4.527 0.001 0.000 0.298 242 F C 1.907 177.677 175.800 -0.050 0.000 1.111 242 F CA 0.115 58.097 58.000 -0.029 0.000 1.445 242 F CB -0.289 38.854 39.000 0.238 0.000 1.081 242 F HN 0.067 nan 8.300 nan 0.000 0.558 243 F N 0.676 120.028 119.950 -0.997 0.000 2.582 243 F HA 0.155 4.682 4.527 0.001 0.000 0.290 243 F C 2.448 178.015 175.800 -0.389 0.000 1.115 243 F CA 0.486 58.081 58.000 -0.675 0.000 1.445 243 F CB 0.016 38.656 39.000 -0.599 0.000 1.126 243 F HN 0.021 nan 8.300 nan 0.000 0.574 244 E N 0.042 120.121 120.200 -0.203 0.000 2.190 244 E HA -0.006 4.345 4.350 0.001 0.000 0.191 244 E C 0.424 177.011 176.600 -0.022 0.000 0.978 244 E CA 0.476 56.855 56.400 -0.035 0.000 0.839 244 E CB 0.386 29.992 29.700 -0.156 0.000 0.787 244 E HN 0.042 nan 8.360 nan 0.000 0.473 245 R N 0.562 120.989 120.500 -0.122 0.000 2.681 245 R HA 0.197 4.538 4.340 0.001 0.000 0.277 245 R C -2.239 174.030 176.300 -0.052 0.000 1.563 245 R CA -1.444 54.620 56.100 -0.059 0.000 1.673 245 R CB 0.907 31.186 30.300 -0.035 0.000 1.258 245 R HN 0.179 nan 8.270 nan 0.000 0.650 246 P HA -0.121 nan 4.420 nan 0.000 0.217 246 P C 0.514 177.844 177.300 0.050 0.000 1.150 246 P CA 1.255 64.308 63.100 -0.078 0.000 0.832 246 P CB 0.583 32.137 31.700 -0.244 0.000 0.787 247 E N 0.534 120.758 120.200 0.040 0.000 2.072 247 E HA -0.075 4.275 4.350 0.001 0.000 0.191 247 E C 2.336 178.975 176.600 0.064 0.000 0.985 247 E CA 1.385 57.821 56.400 0.060 0.000 0.801 247 E CB -1.189 28.539 29.700 0.048 0.000 0.750 247 E HN 0.149 nan 8.360 nan 0.000 0.452 248 A N 0.823 123.678 122.820 0.058 0.000 1.883 248 A HA -0.200 4.120 4.320 0.001 0.000 0.217 248 A C 2.517 180.155 177.584 0.090 0.000 1.186 248 A CA 1.703 53.779 52.037 0.065 0.000 0.624 248 A CB -0.917 18.120 19.000 0.062 0.000 0.822 248 A HN 0.159 nan 8.150 nan 0.000 0.444 249 V N 0.715 120.708 119.914 0.131 0.000 2.307 249 V HA -0.231 3.890 4.120 0.001 0.000 0.245 249 V C 2.338 178.541 176.094 0.181 0.000 1.045 249 V CA 2.114 64.528 62.300 0.191 0.000 1.024 249 V CB -0.985 31.019 31.823 0.302 0.000 0.651 249 V HN 0.551 nan 8.190 nan 0.000 0.449 250 N N 0.235 119.048 118.700 0.188 0.000 2.084 250 N HA -0.146 4.594 4.740 0.001 0.000 0.190 250 N C 1.922 177.477 175.510 0.075 0.000 1.030 250 N CA 2.058 55.218 53.050 0.182 0.000 0.849 250 N CB -0.833 37.760 38.487 0.177 0.000 1.012 250 N HN 0.445 nan 8.380 nan 0.000 0.423 251 T N 1.216 115.805 114.554 0.059 0.000 2.684 251 T HA -0.126 4.224 4.350 0.001 0.000 0.267 251 T C 1.973 176.690 174.700 0.029 0.000 1.036 251 T CA 1.574 63.694 62.100 0.033 0.000 1.148 251 T CB -0.490 68.399 68.868 0.035 0.000 0.863 251 T HN 0.366 nan 8.240 nan 0.000 0.436 252 A N 1.398 124.238 122.820 0.034 0.000 1.883 252 A HA -0.117 4.204 4.320 0.001 0.000 0.217 252 A C 2.374 179.960 177.584 0.005 0.000 1.186 252 A CA 1.790 53.833 52.037 0.010 0.000 0.624 252 A CB -0.696 18.297 19.000 -0.011 0.000 0.822 252 A HN 0.470 nan 8.150 nan 0.000 0.444 253 M N -0.921 118.694 119.600 0.024 0.000 2.156 253 M HA -0.021 4.459 4.480 0.001 0.000 0.264 253 M C 2.088 178.411 176.300 0.038 0.000 1.067 253 M CA 1.141 56.444 55.300 0.006 0.000 1.131 253 M CB -0.409 32.320 32.600 0.214 0.000 1.368 253 M HN 0.368 nan 8.290 nan 0.000 0.416 254 L N -0.241 120.984 121.223 0.002 0.000 2.141 254 L HA -0.186 4.155 4.340 0.001 0.000 0.209 254 L C 2.489 179.401 176.870 0.070 0.000 1.094 254 L CA 1.095 55.934 54.840 -0.001 0.000 0.763 254 L CB -0.611 41.387 42.059 -0.102 0.000 0.908 254 L HN 0.276 nan 8.230 nan 0.000 0.437 255 K N 0.144 120.576 120.400 0.052 0.000 2.026 255 K HA -0.237 4.083 4.320 0.001 0.000 0.208 255 K C 2.140 178.783 176.600 0.071 0.000 1.048 255 K CA 1.618 57.938 56.287 0.056 0.000 0.929 255 K CB -0.201 32.326 32.500 0.046 0.000 0.713 255 K HN 0.100 nan 8.250 nan 0.000 0.439 256 F N 0.490 120.377 119.950 -0.106 0.000 2.075 256 F HA -0.159 4.369 4.527 0.001 0.000 0.297 256 F C 1.582 177.328 175.800 -0.090 0.000 1.113 256 F CA 1.447 59.343 58.000 -0.172 0.000 1.218 256 F CB -0.461 38.321 39.000 -0.363 0.000 0.984 256 F HN -0.038 nan 8.300 nan 0.000 0.472 257 F N 0.810 120.668 119.950 -0.152 0.000 2.269 257 F HA -0.012 4.515 4.527 0.001 0.000 0.301 257 F C 2.560 178.287 175.800 -0.122 0.000 1.082 257 F CA 0.856 58.710 58.000 -0.244 0.000 1.360 257 F CB -1.556 37.391 39.000 -0.087 0.000 1.041 257 F HN 0.113 nan 8.300 nan 0.000 0.512 258 A N -1.484 121.409 122.820 0.123 0.000 2.015 258 A HA -0.090 4.231 4.320 0.001 0.000 0.219 258 A C 2.183 179.764 177.584 -0.006 0.000 1.163 258 A CA 1.854 53.936 52.037 0.074 0.000 0.646 258 A CB -0.600 18.438 19.000 0.063 0.000 0.806 258 A HN 0.249 nan 8.150 nan 0.000 0.448 259 S N -0.999 114.659 115.700 -0.069 0.000 2.559 259 S HA 0.242 4.712 4.470 0.001 0.000 0.226 259 S C 0.513 175.030 174.600 -0.138 0.000 1.000 259 S CA 0.188 58.340 58.200 -0.079 0.000 0.948 259 S CB 0.081 63.251 63.200 -0.050 0.000 0.870 259 S HN 0.569 nan 8.310 nan 0.000 0.497 260 V N 0.905 120.680 119.914 -0.232 0.000 2.881 260 V HA 0.467 4.587 4.120 0.001 0.000 0.303 260 V C 0.295 176.326 176.094 -0.104 0.000 1.070 260 V CA -1.108 61.053 62.300 -0.231 0.000 1.074 260 V CB 0.453 32.059 31.823 -0.363 0.000 1.012 260 V HN -0.013 nan 8.190 nan 0.000 0.482 261 K N 0.000 120.355 120.400 -0.074 0.000 2.780 261 K HA 0.000 4.321 4.320 0.001 0.000 0.191 261 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 261 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543