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 2xzm_1_R DATA FIRST_RESID 6 DATA SEQUENCE SLDIQVVKRG ILEGHSDWVT SIVAGFSQKE NEDSPVLISG SRDKTVMIWK DATA SEQUENCE LYEEEQNGYF GIPHKALTGH NHFVSDLALS QENCFAISSS WDKTLRLWDL DATA SEQUENCE RTGTTYKRFV GHQSEVYSVA FSPDNRQILS AGAEREIKLW NILGECKFSS DATA SEQUENCE AEKENHSDWV SCVRYSPIMK SANKVQPFAP YFASVGWDGR LKVWNTNFQI DATA SEQUENCE RYTFKAHESN VNHLSISPNG KYIATGGKDK KLLIWDILNL TYPQREFDAG DATA SEQUENCE STINQIAFNP KLQWVAVGTD QGVKIFNLMT QSKAPVCTIE AEPITKAEGQ DATA SEQUENCE KGKNPQCTSL AWNALGKKLF AGFTDGVIRT FSFETSAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.582 174.600 -0.029 0.000 1.055 6 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 6 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 7 L N 1.094 122.292 121.223 -0.041 0.000 2.312 7 L HA 0.558 4.898 4.340 0.000 0.000 0.281 7 L C -0.722 176.119 176.870 -0.049 0.000 1.070 7 L CA -0.391 54.424 54.840 -0.042 0.000 0.805 7 L CB 0.801 42.824 42.059 -0.060 0.000 1.174 7 L HN 0.683 nan 8.230 nan 0.000 0.434 8 D N 3.672 124.054 120.400 -0.030 0.000 2.392 8 D HA 0.512 5.152 4.640 0.000 0.000 0.228 8 D C -0.814 175.476 176.300 -0.016 0.000 1.074 8 D CA -0.043 53.941 54.000 -0.027 0.000 0.838 8 D CB 0.908 41.699 40.800 -0.014 0.000 1.067 8 D HN 0.205 nan 8.370 nan 0.000 0.511 9 I N 2.503 123.053 120.570 -0.033 0.000 2.448 9 I HA 0.277 4.447 4.170 0.000 0.000 0.281 9 I C -0.365 175.739 176.117 -0.023 0.000 1.027 9 I CA -0.765 60.533 61.300 -0.004 0.000 1.111 9 I CB 1.423 39.395 38.000 -0.047 0.000 1.236 9 I HN 0.036 nan 8.210 nan 0.000 0.452 10 Q N 4.797 124.585 119.800 -0.021 0.000 2.293 10 Q HA 0.564 4.904 4.340 0.000 0.000 0.261 10 Q C -0.840 175.080 176.000 -0.134 0.000 0.960 10 Q CA -0.936 54.828 55.803 -0.065 0.000 0.882 10 Q CB 3.364 32.073 28.738 -0.048 0.000 1.275 10 Q HN 0.482 nan 8.270 nan 0.000 0.445 11 V N 3.302 123.098 119.914 -0.195 0.000 2.320 11 V HA 0.184 4.304 4.120 0.000 0.000 0.265 11 V C -0.031 175.927 176.094 -0.227 0.000 1.048 11 V CA -0.630 61.466 62.300 -0.340 0.000 0.865 11 V CB 0.694 32.332 31.823 -0.308 0.000 1.043 11 V HN 0.508 nan 8.190 nan 0.000 0.474 12 V N 5.674 125.450 119.914 -0.230 0.000 2.546 12 V HA 0.274 4.394 4.120 0.000 0.000 0.284 12 V C 0.599 176.513 176.094 -0.300 0.000 1.050 12 V CA -0.737 61.442 62.300 -0.202 0.000 0.981 12 V CB 1.142 32.885 31.823 -0.134 0.000 0.990 12 V HN 0.792 nan 8.190 nan 0.000 0.474 13 K N 4.296 124.473 120.400 -0.373 0.000 2.154 13 K HA 0.450 4.770 4.320 0.000 0.000 0.264 13 K C 0.377 176.742 176.600 -0.391 0.000 1.008 13 K CA -0.751 55.191 56.287 -0.576 0.000 0.937 13 K CB 1.198 33.344 32.500 -0.589 0.000 1.002 13 K HN 0.445 nan 8.250 nan 0.000 0.469 14 R N 0.325 120.563 120.500 -0.437 0.000 2.243 14 R HA 0.234 4.574 4.340 0.000 0.000 0.193 14 R C 0.687 176.853 176.300 -0.223 0.000 0.933 14 R CA 0.323 56.228 56.100 -0.325 0.000 1.105 14 R CB 0.933 30.942 30.300 -0.486 0.000 1.169 14 R HN 0.881 nan 8.270 nan 0.000 0.599 15 G N 0.208 108.851 108.800 -0.261 0.000 2.356 15 G HA2 0.444 4.404 3.960 0.000 0.000 0.294 15 G HA3 0.444 4.404 3.960 0.000 0.000 0.294 15 G C -1.623 173.294 174.900 0.030 0.000 1.423 15 G CA -0.717 44.381 45.100 -0.004 0.000 0.806 15 G HN -0.041 nan 8.290 nan 0.000 0.527 16 I N 0.001 120.645 120.570 0.124 0.000 2.689 16 I HA 0.478 4.648 4.170 0.000 0.000 0.299 16 I C -0.575 175.684 176.117 0.238 0.000 1.059 16 I CA -1.002 60.365 61.300 0.111 0.000 1.055 16 I CB 2.323 40.330 38.000 0.011 0.000 1.243 16 I HN 0.242 nan 8.210 nan 0.000 0.425 17 L N 5.348 126.645 121.223 0.124 0.000 2.295 17 L HA 0.427 4.767 4.340 0.000 0.000 0.281 17 L C -0.217 176.811 176.870 0.264 0.000 1.018 17 L CA -0.532 54.367 54.840 0.099 0.000 0.841 17 L CB 0.958 42.641 42.059 -0.627 0.000 1.218 17 L HN 0.599 nan 8.230 nan 0.000 0.424 18 E N 2.208 122.663 120.200 0.426 0.000 2.191 18 E HA 0.713 5.063 4.350 0.000 0.000 0.278 18 E C 0.478 177.264 176.600 0.309 0.000 0.972 18 E CA -0.402 56.208 56.400 0.351 0.000 0.804 18 E CB 2.067 31.967 29.700 0.333 0.000 1.110 18 E HN 0.662 nan 8.360 nan 0.000 0.394 19 G N 2.929 111.864 108.800 0.225 0.000 3.990 19 G HA2 -0.091 3.870 3.960 0.000 0.000 0.213 19 G HA3 -0.091 3.870 3.960 0.000 0.000 0.213 19 G C -0.413 174.480 174.900 -0.011 0.000 0.849 19 G CA -0.505 44.604 45.100 0.014 0.000 0.857 19 G HN 0.572 nan 8.290 nan 0.000 0.484 20 H N 1.623 120.787 119.070 0.157 0.000 2.580 20 H HA 0.550 5.106 4.556 0.000 0.000 0.322 20 H C 1.272 176.637 175.328 0.061 0.000 1.082 20 H CA 0.497 56.603 56.048 0.096 0.000 1.383 20 H CB 2.048 31.897 29.762 0.146 0.000 1.450 20 H HN 0.135 nan 8.280 nan 0.000 0.505 21 S N 2.009 117.815 115.700 0.176 0.000 2.345 21 S HA -0.067 4.403 4.470 0.000 0.000 0.219 21 S C 0.828 175.450 174.600 0.037 0.000 1.031 21 S CA 0.760 59.001 58.200 0.069 0.000 0.984 21 S CB 0.397 63.604 63.200 0.011 0.000 0.874 21 S HN 0.665 nan 8.310 nan 0.000 0.451 22 D N -1.494 118.885 120.400 -0.035 0.000 2.616 22 D HA 0.215 4.855 4.640 0.000 0.000 0.260 22 D C -0.709 175.603 176.300 0.021 0.000 1.158 22 D CA -0.807 53.142 54.000 -0.085 0.000 1.085 22 D CB 0.729 41.330 40.800 -0.332 0.000 1.222 22 D HN 0.049 nan 8.370 nan 0.000 0.626 23 W N 0.328 121.505 121.300 -0.205 0.000 2.576 23 W HA 0.009 4.669 4.660 0.000 0.000 0.339 23 W C 0.144 176.532 176.519 -0.218 0.000 1.170 23 W CA -0.388 56.858 57.345 -0.165 0.000 1.370 23 W CB -0.283 29.075 29.460 -0.169 0.000 1.187 23 W HN -0.086 nan 8.180 nan 0.000 0.584 24 V N 3.358 123.321 119.914 0.082 0.000 2.240 24 V HA 0.045 4.165 4.120 0.000 0.000 0.265 24 V C 1.098 177.195 176.094 0.006 0.000 1.073 24 V CA -0.119 62.167 62.300 -0.022 0.000 0.857 24 V CB -0.097 31.769 31.823 0.072 0.000 1.114 24 V HN 0.681 nan 8.190 nan 0.000 0.469 25 T N -0.724 113.840 114.554 0.017 0.000 3.085 25 T HA 0.062 4.412 4.350 0.000 0.000 0.263 25 T C 0.777 175.518 174.700 0.068 0.000 1.127 25 T CA 0.611 62.757 62.100 0.078 0.000 1.103 25 T CB 0.288 69.246 68.868 0.151 0.000 0.921 25 T HN 0.522 nan 8.240 nan 0.000 0.510 26 S N -0.275 115.455 115.700 0.050 0.000 2.533 26 S HA 0.711 5.181 4.470 0.000 0.000 0.271 26 S C -1.765 172.883 174.600 0.081 0.000 1.143 26 S CA -0.963 57.279 58.200 0.071 0.000 0.891 26 S CB 1.088 64.348 63.200 0.099 0.000 1.105 26 S HN 0.367 nan 8.310 nan 0.000 0.468 27 I N 3.322 123.942 120.570 0.084 0.000 2.692 27 I HA 0.601 4.771 4.170 0.000 0.000 0.293 27 I C -1.343 174.857 176.117 0.139 0.000 1.200 27 I CA -0.826 60.532 61.300 0.098 0.000 1.036 27 I CB 2.349 40.391 38.000 0.071 0.000 1.258 27 I HN 0.436 nan 8.210 nan 0.000 0.421 28 V N 3.472 123.487 119.914 0.168 0.000 2.932 28 V HA 0.802 4.922 4.120 0.000 0.000 0.307 28 V C -0.490 175.750 176.094 0.244 0.000 1.147 28 V CA -0.640 61.798 62.300 0.230 0.000 0.951 28 V CB 1.859 33.849 31.823 0.278 0.000 1.031 28 V HN 0.824 nan 8.190 nan 0.000 0.426 29 A N 1.876 124.867 122.820 0.285 0.000 2.355 29 A HA 0.919 5.239 4.320 0.000 0.000 0.324 29 A C 0.483 178.272 177.584 0.341 0.000 1.117 29 A CA -0.089 52.125 52.037 0.295 0.000 0.785 29 A CB 1.371 20.580 19.000 0.349 0.000 1.254 29 A HN 1.533 nan 8.150 nan 0.000 0.453 30 G N 0.066 109.061 108.800 0.326 0.000 2.670 30 G HA2 0.367 4.327 3.960 0.000 0.000 0.233 30 G HA3 0.367 4.327 3.960 0.000 0.000 0.233 30 G C -0.421 174.763 174.900 0.473 0.000 1.251 30 G CA 0.108 45.446 45.100 0.398 0.000 0.849 30 G HN 0.366 nan 8.290 nan 0.000 0.588 31 F N -0.604 119.419 119.950 0.120 0.000 2.380 31 F HA 0.381 4.908 4.527 0.000 0.000 0.321 31 F C 1.209 177.057 175.800 0.081 0.000 1.103 31 F CA -1.160 56.902 58.000 0.103 0.000 1.067 31 F CB 1.365 40.422 39.000 0.095 0.000 1.265 31 F HN 0.237 nan 8.300 nan 0.000 0.517 32 S N 2.059 117.895 115.700 0.227 0.000 3.065 32 S HA 0.015 4.485 4.470 0.000 0.000 0.311 32 S C 1.119 175.798 174.600 0.132 0.000 1.204 32 S CA -0.427 57.858 58.200 0.140 0.000 1.040 32 S CB -0.016 63.234 63.200 0.083 0.000 1.436 32 S HN 0.424 nan 8.310 nan 0.000 0.532 33 Q N 2.032 121.904 119.800 0.121 0.000 2.368 33 Q HA -0.010 4.330 4.340 0.000 0.000 0.210 33 Q C 0.028 176.065 176.000 0.062 0.000 0.982 33 Q CA 1.245 57.099 55.803 0.085 0.000 0.884 33 Q CB 0.012 28.790 28.738 0.067 0.000 0.933 33 Q HN 0.568 nan 8.270 nan 0.000 0.460 34 K N 0.826 121.263 120.400 0.061 0.000 2.652 34 K HA 0.110 4.430 4.320 0.000 0.000 0.249 34 K C -1.101 175.524 176.600 0.042 0.000 0.986 34 K CA -0.612 55.702 56.287 0.045 0.000 0.867 34 K CB 1.809 34.331 32.500 0.037 0.000 1.201 34 K HN -0.177 nan 8.250 nan 0.000 0.450 35 E N 3.314 123.537 120.200 0.037 0.000 2.956 35 E HA -0.264 4.086 4.350 0.000 0.000 0.326 35 E C -0.101 176.514 176.600 0.024 0.000 0.707 35 E CA 1.187 57.604 56.400 0.029 0.000 1.182 35 E CB -0.466 29.247 29.700 0.021 0.000 0.682 35 E HN 0.668 nan 8.360 nan 0.000 0.478 36 N N 2.137 120.849 118.700 0.021 0.000 2.800 36 N HA -0.208 4.532 4.740 0.000 0.000 0.250 36 N C -1.027 174.498 175.510 0.025 0.000 1.078 36 N CA 1.347 54.406 53.050 0.015 0.000 0.804 36 N CB -0.646 37.845 38.487 0.007 0.000 1.135 36 N HN 0.645 nan 8.380 nan 0.000 0.565 37 E N 0.805 121.028 120.200 0.038 0.000 2.197 37 E HA 0.173 4.523 4.350 0.000 0.000 0.281 37 E C -0.266 176.371 176.600 0.061 0.000 0.995 37 E CA -0.658 55.770 56.400 0.047 0.000 0.808 37 E CB 1.325 31.054 29.700 0.048 0.000 1.093 37 E HN 0.047 nan 8.360 nan 0.000 0.394 38 D N 1.615 122.054 120.400 0.067 0.000 2.399 38 D HA 0.009 4.649 4.640 0.000 0.000 0.241 38 D C -0.572 175.789 176.300 0.100 0.000 1.133 38 D CA 0.113 54.166 54.000 0.088 0.000 0.890 38 D CB 0.967 41.825 40.800 0.097 0.000 1.201 38 D HN 0.367 nan 8.370 nan 0.000 0.432 39 S N 2.406 118.182 115.700 0.127 0.000 2.462 39 S HA 0.476 4.947 4.470 0.000 0.000 0.294 39 S C -1.982 172.699 174.600 0.136 0.000 1.144 39 S CA -1.083 57.197 58.200 0.134 0.000 1.088 39 S CB 2.056 65.361 63.200 0.174 0.000 1.009 39 S HN 0.338 nan 8.310 nan 0.000 0.484 40 P HA 0.217 nan 4.420 nan 0.000 0.249 40 P C -0.699 176.639 177.300 0.065 0.000 1.583 40 P CA -0.184 62.961 63.100 0.074 0.000 0.988 40 P CB -0.145 31.576 31.700 0.034 0.000 1.530 41 V N 0.367 120.347 119.914 0.109 0.000 2.448 41 V HA 0.438 4.558 4.120 0.000 0.000 0.295 41 V C -0.011 176.170 176.094 0.145 0.000 1.025 41 V CA -0.776 61.592 62.300 0.113 0.000 0.859 41 V CB 2.629 34.529 31.823 0.129 0.000 0.988 41 V HN 0.029 nan 8.190 nan 0.000 0.431 42 L N 5.363 126.662 121.223 0.126 0.000 2.409 42 L HA 0.655 4.995 4.340 0.000 0.000 0.272 42 L C -1.213 175.778 176.870 0.201 0.000 0.980 42 L CA -0.519 54.377 54.840 0.093 0.000 0.826 42 L CB 2.060 44.040 42.059 -0.131 0.000 1.268 42 L HN 0.634 nan 8.230 nan 0.000 0.407 43 I N 3.062 123.739 120.570 0.178 0.000 2.509 43 I HA 0.444 4.614 4.170 0.000 0.000 0.293 43 I C -0.338 175.897 176.117 0.198 0.000 1.020 43 I CA -0.067 61.364 61.300 0.218 0.000 1.088 43 I CB 2.242 40.345 38.000 0.172 0.000 1.267 43 I HN 0.676 nan 8.210 nan 0.000 0.430 44 S N 4.255 120.127 115.700 0.286 0.000 2.632 44 S HA 0.918 5.388 4.470 0.000 0.000 0.289 44 S C -0.636 174.107 174.600 0.239 0.000 1.115 44 S CA -0.734 57.636 58.200 0.283 0.000 0.889 44 S CB 2.097 65.566 63.200 0.448 0.000 1.116 44 S HN 0.819 nan 8.310 nan 0.000 0.486 45 G N 0.200 109.081 108.800 0.135 0.000 2.739 45 G HA2 0.564 4.525 3.960 0.000 0.000 0.291 45 G HA3 0.564 4.525 3.960 0.000 0.000 0.291 45 G C -0.817 173.990 174.900 -0.155 0.000 1.478 45 G CA -0.432 44.674 45.100 0.010 0.000 1.062 45 G HN 0.929 nan 8.290 nan 0.000 0.532 46 S N 1.349 116.819 115.700 -0.383 0.000 2.718 46 S HA 0.457 4.927 4.470 0.000 0.000 0.300 46 S C 1.278 175.636 174.600 -0.403 0.000 1.117 46 S CA -0.785 57.093 58.200 -0.536 0.000 1.002 46 S CB 1.647 64.192 63.200 -1.092 0.000 1.092 46 S HN 0.519 nan 8.310 nan 0.000 0.542 47 R N 0.312 120.496 120.500 -0.526 0.000 2.235 47 R HA -0.015 4.325 4.340 0.000 0.000 0.213 47 R C 0.914 176.731 176.300 -0.804 0.000 1.059 47 R CA 1.158 56.647 56.100 -1.019 0.000 0.997 47 R CB -0.321 29.084 30.300 -1.491 0.000 0.884 47 R HN 0.789 nan 8.270 nan 0.000 0.462 48 D N 0.809 120.939 120.400 -0.450 0.000 2.403 48 D HA -0.211 4.429 4.640 0.000 0.000 0.227 48 D C 1.010 177.204 176.300 -0.176 0.000 0.995 48 D CA 0.684 54.530 54.000 -0.256 0.000 0.928 48 D CB 0.010 40.743 40.800 -0.112 0.000 0.887 48 D HN 0.075 nan 8.370 nan 0.000 0.529 49 K N -0.479 119.806 120.400 -0.192 0.000 3.573 49 K HA -0.176 4.144 4.320 0.000 0.000 0.280 49 K C -0.543 176.014 176.600 -0.072 0.000 1.257 49 K CA 1.516 57.761 56.287 -0.069 0.000 0.990 49 K CB -2.654 29.835 32.500 -0.017 0.000 1.297 49 K HN 0.484 nan 8.250 nan 0.000 0.488 50 T N -0.999 113.498 114.554 -0.094 0.000 2.925 50 T HA 0.711 5.062 4.350 0.000 0.000 0.285 50 T C 0.296 174.927 174.700 -0.114 0.000 1.021 50 T CA -0.413 61.617 62.100 -0.116 0.000 1.042 50 T CB 2.511 71.335 68.868 -0.072 0.000 1.037 50 T HN 0.069 nan 8.240 nan 0.000 0.481 51 V N 3.218 122.957 119.914 -0.292 0.000 2.612 51 V HA 0.595 4.715 4.120 0.000 0.000 0.301 51 V C -0.092 175.858 176.094 -0.239 0.000 1.046 51 V CA -0.952 61.167 62.300 -0.300 0.000 0.946 51 V CB 1.571 32.985 31.823 -0.681 0.000 1.003 51 V HN 0.865 nan 8.190 nan 0.000 0.459 52 M N 4.357 123.909 119.600 -0.079 0.000 2.326 52 M HA 0.581 5.061 4.480 0.000 0.000 0.306 52 M C -0.948 175.288 176.300 -0.107 0.000 1.054 52 M CA -0.499 54.684 55.300 -0.195 0.000 0.922 52 M CB 1.651 34.103 32.600 -0.247 0.000 1.632 52 M HN 0.445 nan 8.290 nan 0.000 0.436 53 I N 2.836 123.250 120.570 -0.259 0.000 2.355 53 I HA 0.316 4.486 4.170 0.000 0.000 0.288 53 I C -1.216 174.793 176.117 -0.180 0.000 0.999 53 I CA -0.526 60.735 61.300 -0.066 0.000 1.163 53 I CB 1.153 39.137 38.000 -0.027 0.000 1.316 53 I HN 0.585 nan 8.210 nan 0.000 0.454 54 W N 5.314 126.568 121.300 -0.078 0.000 2.512 54 W HA 0.427 5.087 4.660 0.000 0.000 0.335 54 W C 0.266 176.692 176.519 -0.156 0.000 1.088 54 W CA -0.823 56.453 57.345 -0.117 0.000 1.236 54 W CB 0.838 30.204 29.460 -0.157 0.000 1.307 54 W HN 0.273 nan 8.180 nan 0.000 0.567 55 K N 3.609 124.017 120.400 0.013 0.000 2.231 55 K HA 0.302 4.622 4.320 0.000 0.000 0.275 55 K C -0.452 176.025 176.600 -0.205 0.000 1.105 55 K CA -0.697 55.485 56.287 -0.176 0.000 0.931 55 K CB 0.170 32.525 32.500 -0.242 0.000 1.296 55 K HN 0.518 nan 8.250 nan 0.000 0.446 56 L N 4.716 125.837 121.223 -0.170 0.000 2.483 56 L HA 0.093 4.433 4.340 0.000 0.000 0.276 56 L C -0.898 175.821 176.870 -0.251 0.000 1.213 56 L CA 0.439 55.133 54.840 -0.243 0.000 0.843 56 L CB 0.130 42.092 42.059 -0.162 0.000 1.107 56 L HN 0.457 nan 8.230 nan 0.000 0.487 57 Y N 2.437 122.522 120.300 -0.358 0.000 2.488 57 Y HA 0.454 5.004 4.550 0.000 0.000 0.325 57 Y C 0.172 175.973 175.900 -0.166 0.000 1.204 57 Y CA -0.804 57.166 58.100 -0.216 0.000 1.229 57 Y CB 1.103 39.464 38.460 -0.165 0.000 1.274 57 Y HN 0.511 nan 8.280 nan 0.000 0.493 58 E N 1.710 122.037 120.200 0.211 0.000 2.156 58 E HA 0.126 4.476 4.350 0.000 0.000 0.279 58 E C -0.082 176.568 176.600 0.085 0.000 0.965 58 E CA -0.306 56.163 56.400 0.115 0.000 0.789 58 E CB 0.866 30.625 29.700 0.098 0.000 1.098 58 E HN 0.711 nan 8.360 nan 0.000 0.397 59 E N 0.654 120.928 120.200 0.123 0.000 2.450 59 E HA -0.311 4.039 4.350 0.000 0.000 0.244 59 E C -0.094 176.551 176.600 0.076 0.000 1.226 59 E CA 0.788 57.253 56.400 0.109 0.000 0.720 59 E CB -1.059 28.679 29.700 0.062 0.000 1.254 59 E HN 0.259 nan 8.360 nan 0.000 0.399 60 E N 0.498 120.756 120.200 0.097 0.000 2.390 60 E HA 0.200 4.550 4.350 0.000 0.000 0.261 60 E C 0.382 177.038 176.600 0.093 0.000 1.076 60 E CA 0.256 56.666 56.400 0.017 0.000 0.905 60 E CB 0.971 30.633 29.700 -0.063 0.000 0.984 60 E HN 0.334 nan 8.360 nan 0.000 0.427 61 Q N 1.765 121.581 119.800 0.027 0.000 1.753 61 Q HA 0.086 4.426 4.340 0.000 0.000 0.170 61 Q C 0.181 176.177 176.000 -0.006 0.000 0.799 61 Q CA 0.096 55.910 55.803 0.018 0.000 0.842 61 Q CB -0.536 28.200 28.738 -0.003 0.000 1.238 61 Q HN 0.584 nan 8.270 nan 0.000 0.381 62 N N 0.005 118.708 118.700 0.005 0.000 2.272 62 N HA -0.109 4.631 4.740 0.000 0.000 0.185 62 N C 1.052 176.553 175.510 -0.014 0.000 1.014 62 N CA 2.197 55.257 53.050 0.018 0.000 0.870 62 N CB 0.252 38.783 38.487 0.074 0.000 0.975 62 N HN 0.494 nan 8.380 nan 0.000 0.433 63 G N -2.155 106.617 108.800 -0.047 0.000 3.685 63 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 63 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 63 G C -0.258 174.494 174.900 -0.247 0.000 0.987 63 G CA -0.204 44.757 45.100 -0.232 0.000 0.884 63 G HN 0.266 nan 8.290 nan 0.000 0.406 64 Y N -0.900 119.451 120.300 0.084 0.000 2.518 64 Y HA 0.738 5.288 4.550 0.000 0.000 0.332 64 Y C 0.929 176.980 175.900 0.251 0.000 1.276 64 Y CA -0.691 57.506 58.100 0.162 0.000 1.418 64 Y CB 0.616 39.199 38.460 0.205 0.000 1.527 64 Y HN 0.020 nan 8.280 nan 0.000 0.549 65 F N -0.850 119.297 119.950 0.329 0.000 2.876 65 F HA 0.616 5.143 4.527 0.000 0.000 0.344 65 F C 0.172 176.188 175.800 0.360 0.000 1.029 65 F CA 0.388 58.542 58.000 0.257 0.000 1.154 65 F CB 0.820 39.923 39.000 0.171 0.000 1.040 65 F HN 0.490 nan 8.300 nan 0.000 0.576 66 G N 0.949 109.926 108.800 0.294 0.000 2.559 66 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 66 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 66 G C -1.996 172.978 174.900 0.122 0.000 1.424 66 G CA -0.639 44.503 45.100 0.069 0.000 0.786 66 G HN 0.049 nan 8.290 nan 0.000 0.485 67 I N 0.186 120.715 120.570 -0.068 0.000 2.730 67 I HA 0.360 4.530 4.170 0.000 0.000 0.298 67 I C -2.553 173.507 176.117 -0.095 0.000 1.089 67 I CA -2.366 58.890 61.300 -0.073 0.000 1.041 67 I CB 3.205 41.052 38.000 -0.256 0.000 1.235 67 I HN 0.127 nan 8.210 nan 0.000 0.423 68 P HA 0.028 nan 4.420 nan 0.000 0.267 68 P C -0.391 176.715 177.300 -0.323 0.000 1.209 68 P CA 0.496 63.239 63.100 -0.597 0.000 0.763 68 P CB 0.511 31.811 31.700 -0.667 0.000 0.816 69 H N 3.374 122.205 119.070 -0.397 0.000 2.393 69 H HA 0.279 4.835 4.556 0.000 0.000 0.307 69 H C 0.037 175.224 175.328 -0.235 0.000 1.038 69 H CA 1.235 57.130 56.048 -0.256 0.000 1.351 69 H CB 0.743 30.396 29.762 -0.182 0.000 1.464 69 H HN 0.070 nan 8.280 nan 0.000 0.575 70 K N 0.613 120.866 120.400 -0.244 0.000 2.507 70 K HA 0.578 4.898 4.320 0.000 0.000 0.251 70 K C -1.512 174.916 176.600 -0.287 0.000 0.943 70 K CA -0.609 55.525 56.287 -0.255 0.000 0.794 70 K CB 2.346 34.761 32.500 -0.141 0.000 1.188 70 K HN 0.257 nan 8.250 nan 0.000 0.428 71 A N 4.306 126.963 122.820 -0.271 0.000 2.304 71 A HA 0.615 4.935 4.320 0.000 0.000 0.323 71 A C -0.377 177.063 177.584 -0.240 0.000 1.195 71 A CA -0.723 51.144 52.037 -0.283 0.000 0.826 71 A CB 0.360 19.206 19.000 -0.255 0.000 1.184 71 A HN 0.638 nan 8.150 nan 0.000 0.496 72 L N 3.299 124.314 121.223 -0.346 0.000 2.270 72 L HA 0.271 4.611 4.340 0.000 0.000 0.286 72 L C 0.054 176.785 176.870 -0.231 0.000 1.059 72 L CA -0.434 54.145 54.840 -0.434 0.000 0.839 72 L CB 0.679 41.978 42.059 -1.267 0.000 1.221 72 L HN 0.728 nan 8.230 nan 0.000 0.431 73 T N 1.749 116.303 114.554 -0.001 0.000 2.799 73 T HA 0.466 4.816 4.350 0.000 0.000 0.296 73 T C 0.715 175.550 174.700 0.224 0.000 0.947 73 T CA -0.060 62.077 62.100 0.061 0.000 1.141 73 T CB 1.610 70.514 68.868 0.059 0.000 0.891 73 T HN 0.871 nan 8.240 nan 0.000 0.533 74 G N 1.313 110.214 108.800 0.168 0.000 3.319 74 G HA2 0.316 4.276 3.960 0.000 0.000 0.158 74 G HA3 0.316 4.276 3.960 0.000 0.000 0.158 74 G C -0.622 174.393 174.900 0.193 0.000 1.205 74 G CA -0.879 44.370 45.100 0.248 0.000 1.252 74 G HN 0.823 nan 8.290 nan 0.000 0.668 75 H N 0.578 119.765 119.070 0.195 0.000 3.183 75 H HA -0.096 4.460 4.556 0.000 0.000 0.326 75 H C 0.910 176.297 175.328 0.099 0.000 1.045 75 H CA 0.794 56.920 56.048 0.130 0.000 1.306 75 H CB 0.763 30.610 29.762 0.142 0.000 1.196 75 H HN 0.408 nan 8.280 nan 0.000 0.601 76 N N 0.761 119.598 118.700 0.229 0.000 2.336 76 N HA -0.075 4.665 4.740 0.000 0.000 0.189 76 N C 0.125 175.748 175.510 0.190 0.000 1.113 76 N CA 0.639 53.783 53.050 0.155 0.000 0.858 76 N CB 0.347 38.900 38.487 0.109 0.000 0.970 76 N HN 0.595 nan 8.380 nan 0.000 0.471 77 H N -1.575 117.559 119.070 0.108 0.000 4.258 77 H HA 0.375 4.931 4.556 0.000 0.000 0.430 77 H C -0.788 174.657 175.328 0.195 0.000 1.305 77 H CA -0.475 55.617 56.048 0.074 0.000 0.912 77 H CB 0.240 29.985 29.762 -0.028 0.000 0.937 77 H HN -0.279 nan 8.280 nan 0.000 0.783 78 F N 0.833 120.571 119.950 -0.354 0.000 2.380 78 F HA 0.380 4.907 4.527 0.000 0.000 0.325 78 F C -0.041 175.691 175.800 -0.113 0.000 1.136 78 F CA -0.898 56.808 58.000 -0.491 0.000 1.171 78 F CB 0.830 39.118 39.000 -1.186 0.000 1.230 78 F HN 0.054 nan 8.300 nan 0.000 0.554 79 V N 2.092 122.058 119.914 0.087 0.000 2.328 79 V HA 0.174 4.294 4.120 0.000 0.000 0.278 79 V C 0.546 176.763 176.094 0.204 0.000 1.021 79 V CA -0.315 62.103 62.300 0.196 0.000 0.838 79 V CB 0.872 32.753 31.823 0.096 0.000 0.999 79 V HN 0.893 nan 8.190 nan 0.000 0.447 80 S N 2.242 118.129 115.700 0.311 0.000 2.458 80 S HA 0.126 4.596 4.470 0.000 0.000 0.223 80 S C 0.323 175.086 174.600 0.272 0.000 1.019 80 S CA 0.382 58.810 58.200 0.380 0.000 0.937 80 S CB 0.182 63.650 63.200 0.446 0.000 0.788 80 S HN 0.780 nan 8.310 nan 0.000 0.511 81 D N -1.237 119.285 120.400 0.202 0.000 2.683 81 D HA 0.495 5.135 4.640 0.000 0.000 0.246 81 D C -1.997 174.384 176.300 0.135 0.000 1.238 81 D CA -0.524 53.576 54.000 0.167 0.000 0.759 81 D CB 0.957 41.864 40.800 0.177 0.000 1.349 81 D HN 0.131 nan 8.370 nan 0.000 0.426 82 L N 1.301 122.603 121.223 0.130 0.000 2.409 82 L HA 0.854 5.194 4.340 0.000 0.000 0.272 82 L C -0.788 176.169 176.870 0.144 0.000 0.980 82 L CA -0.968 53.944 54.840 0.121 0.000 0.826 82 L CB 1.914 44.046 42.059 0.121 0.000 1.268 82 L HN 0.563 nan 8.230 nan 0.000 0.407 83 A N 4.436 127.318 122.820 0.103 0.000 2.318 83 A HA 0.682 5.003 4.320 0.000 0.000 0.324 83 A C -1.137 176.598 177.584 0.251 0.000 1.170 83 A CA -0.453 51.686 52.037 0.169 0.000 0.810 83 A CB 1.513 20.540 19.000 0.045 0.000 1.198 83 A HN 0.548 nan 8.150 nan 0.000 0.484 84 L N 2.378 123.844 121.223 0.404 0.000 2.309 84 L HA 0.465 4.805 4.340 0.000 0.000 0.282 84 L C 0.806 177.863 176.870 0.312 0.000 1.036 84 L CA 0.043 55.102 54.840 0.365 0.000 0.806 84 L CB 1.632 43.886 42.059 0.325 0.000 1.220 84 L HN 0.851 nan 8.230 nan 0.000 0.429 85 S N 2.515 118.421 115.700 0.342 0.000 2.576 85 S HA -0.020 4.450 4.470 0.000 0.000 0.272 85 S C 1.013 175.385 174.600 -0.380 0.000 1.352 85 S CA 0.086 58.307 58.200 0.036 0.000 1.021 85 S CB 1.059 64.436 63.200 0.294 0.000 0.887 85 S HN 0.733 nan 8.310 nan 0.000 0.542 86 Q N 1.760 121.315 119.800 -0.408 0.000 1.978 86 Q HA -0.176 4.164 4.340 0.000 0.000 0.211 86 Q C -0.088 175.703 176.000 -0.348 0.000 1.013 86 Q CA 2.201 57.758 55.803 -0.410 0.000 0.869 86 Q CB -0.594 28.023 28.738 -0.203 0.000 0.953 86 Q HN 0.854 nan 8.270 nan 0.000 0.415 87 E N 1.133 121.224 120.200 -0.181 0.000 2.331 87 E HA 0.190 4.540 4.350 0.000 0.000 0.272 87 E C -0.656 175.900 176.600 -0.072 0.000 1.036 87 E CA -0.225 56.115 56.400 -0.100 0.000 0.864 87 E CB 0.187 29.833 29.700 -0.090 0.000 1.035 87 E HN 0.160 nan 8.360 nan 0.000 0.408 88 N N 2.402 121.100 118.700 -0.003 0.000 2.454 88 N HA 0.019 4.759 4.740 0.000 0.000 0.285 88 N C -0.309 175.240 175.510 0.065 0.000 1.233 88 N CA 0.094 53.180 53.050 0.061 0.000 1.036 88 N CB -0.283 38.268 38.487 0.108 0.000 1.423 88 N HN 0.642 nan 8.380 nan 0.000 0.495 89 C N -1.574 117.781 119.300 0.091 0.000 4.480 89 C HA 0.385 4.845 4.460 0.000 0.000 0.353 89 C C -0.452 174.747 174.990 0.349 0.000 2.012 89 C CA -0.602 58.479 59.018 0.105 0.000 1.666 89 C CB -0.630 27.061 27.740 -0.081 0.000 2.739 89 C HN 0.239 nan 8.230 nan 0.000 0.571 90 F N 2.199 122.249 119.950 0.167 0.000 2.601 90 F HA 0.852 5.379 4.527 0.000 0.000 0.309 90 F C 0.006 175.974 175.800 0.280 0.000 1.089 90 F CA -0.854 57.289 58.000 0.238 0.000 0.940 90 F CB 1.855 41.013 39.000 0.264 0.000 1.273 90 F HN 0.424 nan 8.300 nan 0.000 0.450 91 A N 3.560 126.623 122.820 0.406 0.000 2.589 91 A HA 0.819 5.139 4.320 0.000 0.000 0.296 91 A C -1.646 176.040 177.584 0.172 0.000 1.062 91 A CA -0.524 51.684 52.037 0.285 0.000 0.686 91 A CB 1.391 20.554 19.000 0.272 0.000 1.282 91 A HN 0.543 nan 8.150 nan 0.000 0.404 92 I N 1.217 121.764 120.570 -0.038 0.000 2.648 92 I HA 0.656 4.826 4.170 0.000 0.000 0.304 92 I C 0.287 176.442 176.117 0.064 0.000 1.009 92 I CA -0.725 60.527 61.300 -0.081 0.000 1.114 92 I CB 2.401 40.136 38.000 -0.443 0.000 1.293 92 I HN 0.745 nan 8.210 nan 0.000 0.449 93 S N 1.765 117.567 115.700 0.171 0.000 2.536 93 S HA 0.687 5.157 4.470 0.000 0.000 0.287 93 S C -0.646 174.084 174.600 0.216 0.000 1.101 93 S CA -0.781 57.572 58.200 0.254 0.000 0.950 93 S CB 1.760 65.206 63.200 0.410 0.000 1.056 93 S HN 0.655 nan 8.310 nan 0.000 0.481 94 S N 0.912 116.704 115.700 0.153 0.000 2.501 94 S HA 0.844 5.314 4.470 0.000 0.000 0.301 94 S C -0.289 174.352 174.600 0.068 0.000 1.096 94 S CA -0.636 57.577 58.200 0.021 0.000 1.063 94 S CB 1.457 64.656 63.200 -0.001 0.000 1.042 94 S HN 1.012 nan 8.310 nan 0.000 0.494 95 S N 0.832 116.465 115.700 -0.112 0.000 2.667 95 S HA 0.592 5.062 4.470 0.000 0.000 0.292 95 S C -0.803 173.853 174.600 0.094 0.000 1.126 95 S CA -0.705 57.508 58.200 0.021 0.000 0.881 95 S CB 0.517 63.540 63.200 -0.294 0.000 1.132 95 S HN 0.791 nan 8.310 nan 0.000 0.492 96 W N 1.493 122.715 121.300 -0.129 0.000 3.003 96 W HA 0.168 4.828 4.660 0.000 0.000 0.257 96 W C 1.757 178.096 176.519 -0.301 0.000 1.308 96 W CA 0.297 57.470 57.345 -0.287 0.000 1.529 96 W CB -0.569 28.744 29.460 -0.245 0.000 1.115 96 W HN 0.856 nan 8.180 nan 0.000 0.659 97 D N 0.678 121.111 120.400 0.055 0.000 2.378 97 D HA -0.193 4.447 4.640 0.000 0.000 0.222 97 D C 0.544 176.797 176.300 -0.078 0.000 0.980 97 D CA 0.973 54.966 54.000 -0.012 0.000 0.907 97 D CB -0.383 40.440 40.800 0.037 0.000 0.899 97 D HN 0.225 nan 8.370 nan 0.000 0.527 98 K N -1.205 119.122 120.400 -0.121 0.000 3.424 98 K HA -0.120 4.200 4.320 0.000 0.000 0.297 98 K C 0.079 176.657 176.600 -0.036 0.000 1.365 98 K CA 1.001 57.233 56.287 -0.092 0.000 0.889 98 K CB -2.569 29.900 32.500 -0.052 0.000 1.455 98 K HN 0.560 nan 8.250 nan 0.000 0.483 99 T N -2.172 112.302 114.554 -0.134 0.000 2.804 99 T HA 0.823 5.173 4.350 0.000 0.000 0.290 99 T C -0.912 173.637 174.700 -0.252 0.000 1.099 99 T CA -1.133 60.885 62.100 -0.137 0.000 1.011 99 T CB 1.994 70.792 68.868 -0.117 0.000 1.291 99 T HN -0.005 nan 8.240 nan 0.000 0.523 100 L N -0.149 120.958 121.223 -0.194 0.000 2.350 100 L HA 0.763 5.103 4.340 0.000 0.000 0.260 100 L C -0.050 176.863 176.870 0.071 0.000 1.015 100 L CA -0.819 53.922 54.840 -0.166 0.000 0.821 100 L CB 2.247 43.987 42.059 -0.533 0.000 1.370 100 L HN 0.707 nan 8.230 nan 0.000 0.416 101 R N 1.373 121.967 120.500 0.158 0.000 2.673 101 R HA 0.682 5.022 4.340 0.000 0.000 0.281 101 R C -1.622 174.574 176.300 -0.174 0.000 0.991 101 R CA -0.812 55.272 56.100 -0.027 0.000 0.896 101 R CB 2.323 32.593 30.300 -0.049 0.000 1.201 101 R HN 0.462 nan 8.270 nan 0.000 0.457 102 L N 2.725 123.684 121.223 -0.441 0.000 2.277 102 L HA 0.416 4.756 4.340 0.000 0.000 0.284 102 L C -1.032 175.517 176.870 -0.534 0.000 1.028 102 L CA -0.597 53.991 54.840 -0.421 0.000 0.835 102 L CB 0.609 42.313 42.059 -0.592 0.000 1.215 102 L HN 0.408 nan 8.230 nan 0.000 0.425 103 W N 2.413 123.646 121.300 -0.111 0.000 2.361 103 W HA 0.224 4.884 4.660 0.000 0.000 0.309 103 W C 0.565 177.141 176.519 0.096 0.000 1.122 103 W CA -0.587 56.749 57.345 -0.016 0.000 1.208 103 W CB 0.899 30.368 29.460 0.014 0.000 1.246 103 W HN 0.391 nan 8.180 nan 0.000 0.490 104 D N 4.783 125.393 120.400 0.350 0.000 2.483 104 D HA 0.055 4.695 4.640 0.000 0.000 0.220 104 D C -0.212 176.325 176.300 0.395 0.000 1.173 104 D CA -0.262 54.050 54.000 0.519 0.000 0.964 104 D CB 0.462 41.540 40.800 0.464 0.000 1.046 104 D HN 0.440 nan 8.370 nan 0.000 0.517 105 L N 5.412 126.869 121.223 0.390 0.000 2.694 105 L HA 0.009 4.349 4.340 0.000 0.000 0.287 105 L C 1.510 178.494 176.870 0.191 0.000 1.249 105 L CA 0.287 55.283 54.840 0.260 0.000 1.177 105 L CB -0.677 41.525 42.059 0.237 0.000 1.435 105 L HN 0.543 nan 8.230 nan 0.000 0.440 106 R N -0.893 119.711 120.500 0.175 0.000 2.333 106 R HA 0.021 4.361 4.340 0.000 0.000 0.049 106 R C -0.383 175.987 176.300 0.118 0.000 0.539 106 R CA -0.256 55.924 56.100 0.134 0.000 1.141 106 R CB -0.519 29.847 30.300 0.111 0.000 0.921 106 R HN 0.242 nan 8.270 nan 0.000 0.546 107 T N 0.738 115.378 114.554 0.143 0.000 3.170 107 T HA 0.323 4.673 4.350 0.000 0.000 0.315 107 T C 0.615 175.413 174.700 0.164 0.000 0.967 107 T CA -0.112 62.061 62.100 0.122 0.000 1.024 107 T CB 1.646 70.586 68.868 0.119 0.000 1.018 107 T HN 0.311 nan 8.240 nan 0.000 0.449 108 G N 2.803 111.680 108.800 0.128 0.000 2.842 108 G HA2 -0.004 3.956 3.960 0.000 0.000 0.203 108 G HA3 -0.004 3.956 3.960 0.000 0.000 0.203 108 G C 0.500 175.579 174.900 0.298 0.000 1.172 108 G CA 0.370 45.580 45.100 0.184 0.000 0.843 108 G HN 0.619 nan 8.290 nan 0.000 0.516 109 T N -0.051 114.636 114.554 0.221 0.000 2.928 109 T HA 0.498 4.848 4.350 0.000 0.000 0.284 109 T C -0.045 174.647 174.700 -0.012 0.000 1.008 109 T CA -0.238 61.927 62.100 0.108 0.000 1.057 109 T CB 1.819 70.720 68.868 0.055 0.000 1.018 109 T HN -0.067 nan 8.240 nan 0.000 0.493 110 T N 2.348 116.711 114.554 -0.318 0.000 2.770 110 T HA 0.244 4.594 4.350 0.000 0.000 0.283 110 T C 0.197 174.713 174.700 -0.307 0.000 0.988 110 T CA -0.529 61.189 62.100 -0.636 0.000 0.957 110 T CB 0.407 68.614 68.868 -1.103 0.000 0.930 110 T HN 0.701 nan 8.240 nan 0.000 0.443 111 Y N 2.049 122.145 120.300 -0.339 0.000 2.500 111 Y HA 0.484 5.034 4.550 0.000 0.000 0.270 111 Y C 0.101 175.826 175.900 -0.293 0.000 1.134 111 Y CA 0.064 58.013 58.100 -0.251 0.000 1.293 111 Y CB 0.495 38.849 38.460 -0.177 0.000 1.063 111 Y HN 0.147 nan 8.280 nan 0.000 0.534 112 K N 1.896 121.876 120.400 -0.701 0.000 2.553 112 K HA 0.315 4.635 4.320 0.000 0.000 0.250 112 K C -1.385 174.806 176.600 -0.682 0.000 0.953 112 K CA -0.565 55.263 56.287 -0.765 0.000 0.800 112 K CB 2.161 33.963 32.500 -1.162 0.000 1.243 112 K HN 0.556 nan 8.250 nan 0.000 0.435 113 R N 1.649 121.832 120.500 -0.528 0.000 2.393 113 R HA 0.521 4.861 4.340 0.000 0.000 0.315 113 R C -0.818 175.239 176.300 -0.405 0.000 0.952 113 R CA -0.590 55.294 56.100 -0.360 0.000 0.842 113 R CB 0.406 30.581 30.300 -0.208 0.000 1.163 113 R HN 0.093 nan 8.270 nan 0.000 0.450 114 F N 3.015 122.689 119.950 -0.461 0.000 2.404 114 F HA 0.289 4.816 4.527 0.000 0.000 0.359 114 F C 0.287 175.823 175.800 -0.440 0.000 1.134 114 F CA -1.061 56.548 58.000 -0.652 0.000 1.160 114 F CB 1.325 39.323 39.000 -1.670 0.000 1.186 114 F HN 0.294 nan 8.300 nan 0.000 0.526 115 V N 3.756 123.706 119.914 0.060 0.000 2.417 115 V HA 0.855 4.975 4.120 0.000 0.000 0.291 115 V C 0.200 176.496 176.094 0.336 0.000 1.024 115 V CA 0.301 62.685 62.300 0.140 0.000 0.861 115 V CB 1.157 33.016 31.823 0.059 0.000 0.985 115 V HN 0.893 nan 8.190 nan 0.000 0.436 116 G N 4.452 113.471 108.800 0.366 0.000 4.180 116 G HA2 0.024 3.984 3.960 0.000 0.000 0.166 116 G HA3 0.024 3.984 3.960 0.000 0.000 0.166 116 G C 0.266 175.252 174.900 0.144 0.000 0.816 116 G CA -0.388 44.864 45.100 0.254 0.000 0.880 116 G HN 0.674 nan 8.290 nan 0.000 0.399 117 H N 1.031 120.251 119.070 0.250 0.000 2.852 117 H HA 0.262 4.818 4.556 0.000 0.000 0.362 117 H C 1.052 176.386 175.328 0.010 0.000 1.122 117 H CA 0.580 56.693 56.048 0.108 0.000 1.419 117 H CB 1.427 31.242 29.762 0.088 0.000 1.401 117 H HN 0.163 nan 8.280 nan 0.000 0.609 118 Q N 1.257 121.136 119.800 0.132 0.000 2.388 118 Q HA 0.112 4.452 4.340 0.000 0.000 0.204 118 Q C 0.567 176.531 176.000 -0.061 0.000 0.946 118 Q CA 0.405 56.216 55.803 0.013 0.000 0.880 118 Q CB 0.389 29.119 28.738 -0.014 0.000 0.997 118 Q HN 0.439 nan 8.270 nan 0.000 0.552 119 S N 0.976 116.613 115.700 -0.104 0.000 2.719 119 S HA 0.265 4.735 4.470 0.000 0.000 0.285 119 S C -0.096 174.293 174.600 -0.352 0.000 1.137 119 S CA -0.631 57.419 58.200 -0.250 0.000 1.012 119 S CB 0.752 63.766 63.200 -0.310 0.000 1.134 119 S HN 0.058 nan 8.310 nan 0.000 0.544 120 E N 0.424 120.300 120.200 -0.539 0.000 2.425 120 E HA 0.306 4.656 4.350 0.000 0.000 0.258 120 E C -0.844 175.244 176.600 -0.854 0.000 1.151 120 E CA -0.073 55.902 56.400 -0.709 0.000 0.958 120 E CB 0.293 29.304 29.700 -1.148 0.000 0.968 120 E HN 0.238 nan 8.360 nan 0.000 0.451 121 V N 1.949 121.394 119.914 -0.782 0.000 2.513 121 V HA 0.167 4.287 4.120 0.000 0.000 0.299 121 V C -0.558 175.150 176.094 -0.643 0.000 1.035 121 V CA -0.500 61.396 62.300 -0.674 0.000 0.889 121 V CB 1.015 32.557 31.823 -0.469 0.000 0.988 121 V HN 0.674 nan 8.190 nan 0.000 0.440 122 Y N 1.461 121.710 120.300 -0.085 0.000 2.481 122 Y HA 0.507 5.058 4.550 0.000 0.000 0.247 122 Y C 1.009 176.984 175.900 0.126 0.000 1.151 122 Y CA 0.069 58.208 58.100 0.066 0.000 1.238 122 Y CB 1.123 39.633 38.460 0.084 0.000 1.179 122 Y HN 0.624 nan 8.280 nan 0.000 0.524 123 S N -0.390 115.410 115.700 0.167 0.000 2.558 123 S HA 0.630 5.100 4.470 0.000 0.000 0.277 123 S C -1.996 172.639 174.600 0.059 0.000 1.143 123 S CA -0.620 57.669 58.200 0.148 0.000 0.865 123 S CB 0.722 64.034 63.200 0.186 0.000 1.102 123 S HN -0.225 nan 8.310 nan 0.000 0.454 124 V N 2.977 122.916 119.914 0.042 0.000 2.444 124 V HA 0.850 4.970 4.120 0.000 0.000 0.294 124 V C 0.199 176.282 176.094 -0.018 0.000 1.022 124 V CA -0.340 61.936 62.300 -0.040 0.000 0.850 124 V CB 1.177 32.938 31.823 -0.104 0.000 0.992 124 V HN 1.102 nan 8.190 nan 0.000 0.426 125 A N 5.214 128.000 122.820 -0.057 0.000 2.304 125 A HA 0.849 5.169 4.320 0.000 0.000 0.323 125 A C -1.137 176.524 177.584 0.128 0.000 1.195 125 A CA -0.347 51.653 52.037 -0.062 0.000 0.826 125 A CB 0.788 19.564 19.000 -0.373 0.000 1.184 125 A HN 0.561 nan 8.150 nan 0.000 0.496 126 F N 1.835 121.867 119.950 0.136 0.000 2.436 126 F HA 0.540 5.067 4.527 0.000 0.000 0.340 126 F C 0.719 176.799 175.800 0.467 0.000 1.113 126 F CA -0.995 57.152 58.000 0.245 0.000 1.022 126 F CB 1.999 41.109 39.000 0.183 0.000 1.128 126 F HN 0.493 nan 8.300 nan 0.000 0.466 127 S N 6.317 122.376 115.700 0.598 0.000 2.562 127 S HA 0.307 4.777 4.470 0.000 0.000 0.275 127 S C -1.560 173.006 174.600 -0.058 0.000 1.281 127 S CA -1.372 56.893 58.200 0.109 0.000 1.045 127 S CB 1.327 64.440 63.200 -0.146 0.000 0.962 127 S HN 0.394 nan 8.310 nan 0.000 0.503 128 P HA -0.163 nan 4.420 nan 0.000 0.216 128 P C -0.169 177.070 177.300 -0.102 0.000 1.167 128 P CA 1.333 64.398 63.100 -0.058 0.000 0.914 128 P CB -0.113 31.558 31.700 -0.049 0.000 0.793 129 D N 0.129 120.469 120.400 -0.100 0.000 2.551 129 D HA -0.023 4.617 4.640 0.000 0.000 0.223 129 D C -0.434 175.816 176.300 -0.083 0.000 1.144 129 D CA -0.201 53.753 54.000 -0.076 0.000 1.025 129 D CB -0.968 39.801 40.800 -0.050 0.000 1.085 129 D HN 0.117 nan 8.370 nan 0.000 0.506 130 N N 1.973 120.577 118.700 -0.160 0.000 2.335 130 N HA -0.174 4.566 4.740 0.000 0.000 0.286 130 N C 0.519 176.036 175.510 0.012 0.000 1.186 130 N CA 0.445 53.361 53.050 -0.224 0.000 1.160 130 N CB -0.140 38.152 38.487 -0.325 0.000 1.425 130 N HN 0.565 nan 8.380 nan 0.000 0.499 131 R N -0.322 120.226 120.500 0.081 0.000 2.580 131 R HA 0.084 4.424 4.340 0.000 0.000 0.285 131 R C -0.497 175.917 176.300 0.189 0.000 0.947 131 R CA -0.085 56.101 56.100 0.143 0.000 1.102 131 R CB 0.579 30.930 30.300 0.085 0.000 1.696 131 R HN 0.171 nan 8.270 nan 0.000 0.506 132 Q N 1.104 121.022 119.800 0.196 0.000 2.348 132 Q HA 0.423 4.763 4.340 0.000 0.000 0.265 132 Q C -0.800 175.433 176.000 0.389 0.000 0.998 132 Q CA -0.089 55.856 55.803 0.237 0.000 0.831 132 Q CB 2.388 31.204 28.738 0.130 0.000 1.251 132 Q HN 0.170 nan 8.270 nan 0.000 0.456 133 I N 3.138 123.927 120.570 0.366 0.000 2.389 133 I HA 0.288 4.458 4.170 0.000 0.000 0.288 133 I C -0.763 175.524 176.117 0.283 0.000 0.999 133 I CA -0.894 60.578 61.300 0.287 0.000 1.129 133 I CB 1.501 39.534 38.000 0.055 0.000 1.288 133 I HN 0.274 nan 8.210 nan 0.000 0.444 134 L N 6.262 127.577 121.223 0.152 0.000 2.317 134 L HA 0.609 4.949 4.340 0.000 0.000 0.281 134 L C -0.137 176.768 176.870 0.058 0.000 1.024 134 L CA 0.062 54.940 54.840 0.062 0.000 0.810 134 L CB 1.809 43.724 42.059 -0.240 0.000 1.240 134 L HN 0.683 nan 8.230 nan 0.000 0.427 135 S N 2.878 118.688 115.700 0.184 0.000 2.614 135 S HA 0.953 5.423 4.470 0.000 0.000 0.288 135 S C -0.815 173.928 174.600 0.238 0.000 1.137 135 S CA -0.574 57.768 58.200 0.236 0.000 0.992 135 S CB 1.671 65.184 63.200 0.521 0.000 1.026 135 S HN 0.859 nan 8.310 nan 0.000 0.486 136 A N 2.172 125.062 122.820 0.117 0.000 2.355 136 A HA 1.043 5.363 4.320 0.000 0.000 0.324 136 A C 0.343 177.958 177.584 0.052 0.000 1.117 136 A CA -0.393 51.715 52.037 0.119 0.000 0.785 136 A CB 1.375 20.461 19.000 0.143 0.000 1.254 136 A HN 1.678 nan 8.150 nan 0.000 0.453 137 G N -1.182 107.661 108.800 0.071 0.000 2.706 137 G HA2 0.593 4.553 3.960 0.000 0.000 0.307 137 G HA3 0.593 4.553 3.960 0.000 0.000 0.307 137 G C 0.636 175.625 174.900 0.149 0.000 1.307 137 G CA 0.286 45.398 45.100 0.019 0.000 0.790 137 G HN 1.440 nan 8.290 nan 0.000 0.503 138 A N -0.629 122.185 122.820 -0.011 0.000 2.070 138 A HA 0.078 4.398 4.320 0.000 0.000 0.220 138 A C 1.757 179.229 177.584 -0.187 0.000 1.159 138 A CA 2.040 53.918 52.037 -0.265 0.000 0.656 138 A CB -0.519 18.014 19.000 -0.779 0.000 0.800 138 A HN 0.673 nan 8.150 nan 0.000 0.453 139 E N -0.875 119.271 120.200 -0.090 0.000 2.333 139 E HA -0.145 4.205 4.350 0.000 0.000 0.198 139 E C 0.385 177.013 176.600 0.047 0.000 1.007 139 E CA 0.665 57.050 56.400 -0.025 0.000 0.845 139 E CB -0.138 29.579 29.700 0.028 0.000 0.766 139 E HN 0.594 nan 8.360 nan 0.000 0.507 140 R N -0.478 120.088 120.500 0.110 0.000 3.892 140 R HA -0.143 4.197 4.340 0.000 0.000 0.441 140 R C -0.389 175.987 176.300 0.127 0.000 1.052 140 R CA 0.747 56.952 56.100 0.176 0.000 1.190 140 R CB -1.796 28.604 30.300 0.167 0.000 1.808 140 R HN 0.213 nan 8.270 nan 0.000 0.538 141 E N 0.701 120.949 120.200 0.081 0.000 2.207 141 E HA 0.555 4.905 4.350 0.000 0.000 0.270 141 E C -0.339 176.274 176.600 0.022 0.000 0.927 141 E CA -0.771 55.635 56.400 0.009 0.000 0.799 141 E CB 1.542 31.226 29.700 -0.028 0.000 1.172 141 E HN 0.072 nan 8.360 nan 0.000 0.404 142 I N 2.698 123.206 120.570 -0.104 0.000 2.378 142 I HA 0.302 4.472 4.170 0.000 0.000 0.291 142 I C -0.222 175.828 176.117 -0.111 0.000 0.992 142 I CA -0.613 60.617 61.300 -0.116 0.000 1.154 142 I CB 1.346 39.134 38.000 -0.353 0.000 1.315 142 I HN 0.198 nan 8.210 nan 0.000 0.448 143 K N 5.273 125.641 120.400 -0.053 0.000 2.156 143 K HA 0.579 4.899 4.320 0.000 0.000 0.254 143 K C -1.243 175.266 176.600 -0.152 0.000 0.950 143 K CA -0.974 55.166 56.287 -0.245 0.000 0.849 143 K CB 2.450 34.594 32.500 -0.594 0.000 1.100 143 K HN 0.222 nan 8.250 nan 0.000 0.434 144 L N 3.356 124.433 121.223 -0.243 0.000 2.287 144 L HA 0.466 4.806 4.340 0.000 0.000 0.287 144 L C -1.812 174.932 176.870 -0.210 0.000 1.022 144 L CA -0.412 54.385 54.840 -0.071 0.000 0.814 144 L CB 0.319 42.330 42.059 -0.080 0.000 1.217 144 L HN 0.539 nan 8.230 nan 0.000 0.420 145 W N 3.610 124.944 121.300 0.057 0.000 2.689 145 W HA 0.513 5.173 4.660 0.000 0.000 0.340 145 W C 0.281 176.909 176.519 0.181 0.000 1.060 145 W CA -0.639 56.785 57.345 0.133 0.000 1.218 145 W CB 0.784 30.361 29.460 0.196 0.000 1.410 145 W HN 0.404 nan 8.180 nan 0.000 0.528 146 N N 2.498 121.454 118.700 0.427 0.000 2.525 146 N HA 0.140 4.880 4.740 0.000 0.000 0.271 146 N C 1.292 177.006 175.510 0.339 0.000 1.194 146 N CA -0.181 53.040 53.050 0.284 0.000 0.964 146 N CB 1.069 39.663 38.487 0.178 0.000 1.126 146 N HN 0.546 nan 8.380 nan 0.000 0.452 147 I N -0.911 119.820 120.570 0.268 0.000 3.055 147 I HA -0.209 3.961 4.170 0.000 0.000 0.277 147 I C 1.259 177.434 176.117 0.096 0.000 1.306 147 I CA 0.993 62.447 61.300 0.256 0.000 1.426 147 I CB -0.280 37.863 38.000 0.240 0.000 1.081 147 I HN 0.354 nan 8.210 nan 0.000 0.502 148 L N 1.038 122.301 121.223 0.065 0.000 2.194 148 L HA 0.310 4.650 4.340 0.000 0.000 0.197 148 L C 1.931 178.622 176.870 -0.300 0.000 1.106 148 L CA 1.354 56.154 54.840 -0.066 0.000 0.785 148 L CB -0.575 41.494 42.059 0.017 0.000 0.960 148 L HN 0.491 nan 8.230 nan 0.000 0.465 149 G N -1.316 107.426 108.800 -0.098 0.000 4.362 149 G HA2 -0.087 3.873 3.960 0.000 0.000 0.220 149 G HA3 -0.087 3.873 3.960 0.000 0.000 0.220 149 G C -0.079 175.036 174.900 0.360 0.000 0.795 149 G CA -0.583 44.437 45.100 -0.133 0.000 0.920 149 G HN 0.161 nan 8.290 nan 0.000 0.715 150 E N 1.442 121.786 120.200 0.239 0.000 2.271 150 E HA 0.217 4.567 4.350 0.000 0.000 0.255 150 E C 0.581 177.278 176.600 0.162 0.000 1.177 150 E CA -0.152 56.353 56.400 0.175 0.000 0.946 150 E CB 0.765 30.517 29.700 0.086 0.000 1.009 150 E HN 0.328 nan 8.360 nan 0.000 0.451 151 C N 4.892 124.181 119.300 -0.019 0.000 2.590 151 C HA 0.008 4.468 4.460 0.000 0.000 0.411 151 C C 1.470 176.279 174.990 -0.303 0.000 1.420 151 C CA 0.099 58.744 59.018 -0.622 0.000 1.643 151 C CB -0.116 27.036 27.740 -0.979 0.000 2.528 151 C HN 0.797 nan 8.230 nan 0.000 0.606 152 K N 3.674 123.915 120.400 -0.266 0.000 2.214 152 K HA 0.385 4.705 4.320 0.000 0.000 0.210 152 K C -0.014 176.545 176.600 -0.067 0.000 1.036 152 K CA 0.708 56.922 56.287 -0.123 0.000 0.958 152 K CB -0.034 32.424 32.500 -0.071 0.000 0.973 152 K HN 0.651 nan 8.250 nan 0.000 0.466 153 F N -0.064 119.681 119.950 -0.340 0.000 2.593 153 F HA 0.585 5.112 4.527 0.000 0.000 0.320 153 F C -1.312 174.364 175.800 -0.207 0.000 1.060 153 F CA -1.343 56.466 58.000 -0.319 0.000 0.940 153 F CB 2.124 40.821 39.000 -0.504 0.000 1.268 153 F HN -0.107 nan 8.300 nan 0.000 0.475 154 S N 1.583 116.613 115.700 -1.116 0.000 2.647 154 S HA 0.332 4.802 4.470 0.000 0.000 0.300 154 S C -0.977 173.085 174.600 -0.897 0.000 1.129 154 S CA -0.857 56.894 58.200 -0.749 0.000 1.029 154 S CB 1.183 64.098 63.200 -0.475 0.000 1.007 154 S HN 0.756 nan 8.310 nan 0.000 0.484 155 S N 2.661 118.102 115.700 -0.431 0.000 2.811 155 S HA 0.307 4.777 4.470 0.000 0.000 0.325 155 S C 0.780 175.263 174.600 -0.196 0.000 1.224 155 S CA -0.423 57.588 58.200 -0.315 0.000 1.125 155 S CB -0.296 62.653 63.200 -0.418 0.000 0.867 155 S HN 0.966 nan 8.310 nan 0.000 0.512 156 A N 3.757 126.533 122.820 -0.074 0.000 2.407 156 A HA 0.174 4.494 4.320 0.000 0.000 0.257 156 A C 1.342 178.958 177.584 0.054 0.000 1.131 156 A CA 0.246 52.298 52.037 0.025 0.000 0.803 156 A CB -0.170 18.921 19.000 0.151 0.000 1.083 156 A HN 0.935 nan 8.150 nan 0.000 0.512 157 E N -0.195 120.042 120.200 0.061 0.000 2.028 157 E HA -0.174 4.176 4.350 0.000 0.000 0.190 157 E C 1.982 178.632 176.600 0.083 0.000 0.984 157 E CA 1.230 57.669 56.400 0.065 0.000 0.800 157 E CB -0.199 29.532 29.700 0.051 0.000 0.758 157 E HN 0.723 nan 8.360 nan 0.000 0.448 158 K N 1.248 121.700 120.400 0.086 0.000 2.144 158 K HA -0.285 4.035 4.320 0.000 0.000 0.209 158 K C 1.430 178.088 176.600 0.098 0.000 1.047 158 K CA 2.027 58.363 56.287 0.082 0.000 0.927 158 K CB 0.019 32.570 32.500 0.085 0.000 0.716 158 K HN 0.058 nan 8.250 nan 0.000 0.454 159 E N 1.009 121.301 120.200 0.153 0.000 2.099 159 E HA -0.034 4.316 4.350 0.000 0.000 0.191 159 E C 0.651 177.405 176.600 0.257 0.000 0.962 159 E CA 0.366 56.908 56.400 0.235 0.000 0.826 159 E CB -0.152 29.824 29.700 0.460 0.000 0.788 159 E HN 0.482 nan 8.360 nan 0.000 0.461 160 N N 1.947 120.760 118.700 0.189 0.000 2.178 160 N HA -0.114 4.626 4.740 0.000 0.000 0.217 160 N C -0.129 175.467 175.510 0.143 0.000 1.342 160 N CA 0.540 53.660 53.050 0.117 0.000 0.884 160 N CB 0.147 38.690 38.487 0.093 0.000 1.105 160 N HN 0.278 nan 8.380 nan 0.000 0.444 161 H N -3.825 115.329 119.070 0.139 0.000 2.864 161 H HA 0.471 5.027 4.556 0.000 0.000 0.354 161 H C -0.290 175.084 175.328 0.077 0.000 1.208 161 H CA -1.220 54.882 56.048 0.091 0.000 1.191 161 H CB 0.690 30.498 29.762 0.076 0.000 1.889 161 H HN 0.462 nan 8.280 nan 0.000 0.574 162 S N 0.272 116.065 115.700 0.156 0.000 2.580 162 S HA -0.053 4.417 4.470 0.000 0.000 0.261 162 S C -0.002 174.605 174.600 0.011 0.000 1.366 162 S CA 0.619 58.856 58.200 0.062 0.000 0.996 162 S CB -0.034 63.176 63.200 0.017 0.000 0.902 162 S HN 0.818 nan 8.310 nan 0.000 0.566 163 D N -0.764 119.646 120.400 0.017 0.000 4.105 163 D HA -0.164 4.476 4.640 0.000 0.000 0.289 163 D C -0.567 175.784 176.300 0.086 0.000 2.261 163 D CA 1.935 55.909 54.000 -0.042 0.000 1.093 163 D CB -0.204 40.480 40.800 -0.193 0.000 1.035 163 D HN 0.453 nan 8.370 nan 0.000 1.218 164 W N -0.914 120.269 121.300 -0.195 0.000 2.260 164 W HA 0.568 5.228 4.660 0.000 0.000 0.366 164 W C 0.007 176.453 176.519 -0.121 0.000 1.315 164 W CA -0.781 56.428 57.345 -0.227 0.000 1.458 164 W CB -0.856 28.306 29.460 -0.497 0.000 1.255 164 W HN 0.137 nan 8.180 nan 0.000 0.671 165 V N 1.592 121.655 119.914 0.247 0.000 2.481 165 V HA 0.180 4.300 4.120 0.000 0.000 0.286 165 V C 0.960 177.208 176.094 0.256 0.000 1.042 165 V CA -0.133 62.332 62.300 0.276 0.000 0.928 165 V CB 1.167 33.185 31.823 0.326 0.000 0.986 165 V HN 0.722 nan 8.190 nan 0.000 0.462 166 S N 1.413 117.285 115.700 0.287 0.000 2.502 166 S HA 0.167 4.637 4.470 0.000 0.000 0.228 166 S C 0.447 175.220 174.600 0.288 0.000 1.061 166 S CA 0.003 58.389 58.200 0.309 0.000 0.935 166 S CB 0.440 63.832 63.200 0.319 0.000 0.809 166 S HN 0.679 nan 8.310 nan 0.000 0.510 167 C N 1.462 120.896 119.300 0.223 0.000 3.090 167 C HA 0.751 5.211 4.460 0.000 0.000 0.347 167 C C -1.639 173.437 174.990 0.143 0.000 1.147 167 C CA -0.290 58.841 59.018 0.188 0.000 1.305 167 C CB 1.132 28.968 27.740 0.160 0.000 1.692 167 C HN 0.762 nan 8.230 nan 0.000 0.506 168 V N 4.139 124.126 119.914 0.121 0.000 2.686 168 V HA 0.877 4.997 4.120 0.000 0.000 0.306 168 V C -0.974 175.141 176.094 0.036 0.000 1.065 168 V CA -0.538 61.825 62.300 0.105 0.000 0.894 168 V CB 1.787 33.651 31.823 0.067 0.000 1.004 168 V HN 0.910 nan 8.190 nan 0.000 0.424 169 R N 2.447 122.989 120.500 0.070 0.000 2.855 169 R HA 0.642 4.983 4.340 0.000 0.000 0.266 169 R C -1.825 174.516 176.300 0.068 0.000 1.034 169 R CA -0.730 55.392 56.100 0.035 0.000 0.944 169 R CB 1.792 32.168 30.300 0.127 0.000 1.219 169 R HN 0.807 nan 8.270 nan 0.000 0.474 170 Y N -0.043 120.361 120.300 0.173 0.000 2.377 170 Y HA 0.259 4.809 4.550 0.000 0.000 0.339 170 Y C 0.730 176.594 175.900 -0.059 0.000 1.011 170 Y CA -0.900 57.260 58.100 0.100 0.000 1.093 170 Y CB 1.661 40.178 38.460 0.094 0.000 1.201 170 Y HN 0.575 nan 8.280 nan 0.000 0.455 171 S N 5.134 120.718 115.700 -0.194 0.000 2.549 171 S HA 0.292 4.762 4.470 0.000 0.000 0.283 171 S C -2.199 172.329 174.600 -0.119 0.000 1.320 171 S CA -1.124 56.835 58.200 -0.402 0.000 1.058 171 S CB 0.553 63.074 63.200 -1.132 0.000 0.882 171 S HN 0.465 nan 8.310 nan 0.000 0.498 172 P HA 0.241 nan 4.420 nan 0.000 0.286 172 P C -0.533 176.788 177.300 0.036 0.000 1.278 172 P CA -0.356 62.769 63.100 0.040 0.000 0.785 172 P CB 0.380 32.110 31.700 0.051 0.000 1.269 173 I N -0.156 120.448 120.570 0.057 0.000 2.468 173 I HA 0.252 4.423 4.170 0.000 0.000 0.284 173 I C 0.589 176.741 176.117 0.059 0.000 1.038 173 I CA -0.887 60.447 61.300 0.058 0.000 1.083 173 I CB 1.515 39.539 38.000 0.039 0.000 1.223 173 I HN 0.293 nan 8.210 nan 0.000 0.443 174 M N 6.924 126.564 119.600 0.067 0.000 2.327 174 M HA 0.034 4.514 4.480 0.000 0.000 0.353 174 M C 0.748 177.068 176.300 0.034 0.000 1.539 174 M CA 0.750 56.080 55.300 0.049 0.000 1.039 174 M CB 0.524 33.150 32.600 0.042 0.000 1.967 174 M HN 0.589 nan 8.290 nan 0.000 0.459 175 K N 2.202 122.620 120.400 0.029 0.000 1.984 175 K HA -0.040 4.280 4.320 0.000 0.000 0.209 175 K C 0.706 177.315 176.600 0.016 0.000 1.046 175 K CA 1.279 57.580 56.287 0.024 0.000 0.934 175 K CB -0.253 32.261 32.500 0.024 0.000 0.717 175 K HN 0.879 nan 8.250 nan 0.000 0.438 176 S N 1.058 116.765 115.700 0.012 0.000 2.575 176 S HA 0.067 4.537 4.470 0.000 0.000 0.295 176 S C 0.658 175.261 174.600 0.004 0.000 1.267 176 S CA -0.147 58.057 58.200 0.007 0.000 1.074 176 S CB 1.183 64.385 63.200 0.003 0.000 0.829 176 S HN 0.290 nan 8.310 nan 0.000 0.497 177 A N 3.579 126.401 122.820 0.004 0.000 2.176 177 A HA 0.046 4.366 4.320 0.000 0.000 0.214 177 A C 1.125 178.707 177.584 -0.003 0.000 1.327 177 A CA -0.319 51.719 52.037 0.002 0.000 1.015 177 A CB -0.909 18.093 19.000 0.003 0.000 0.818 177 A HN 0.832 nan 8.150 nan 0.000 0.500 178 N N 0.568 119.263 118.700 -0.008 0.000 2.240 178 N HA -0.000 4.740 4.740 0.000 0.000 0.245 178 N C 0.580 176.078 175.510 -0.021 0.000 1.311 178 N CA 0.428 53.469 53.050 -0.015 0.000 0.873 178 N CB 0.121 38.596 38.487 -0.020 0.000 1.049 178 N HN 0.372 nan 8.380 nan 0.000 0.466 179 K N 0.711 121.093 120.400 -0.030 0.000 2.520 179 K HA 0.156 4.476 4.320 0.000 0.000 0.205 179 K C 0.319 176.879 176.600 -0.066 0.000 1.035 179 K CA -0.198 56.066 56.287 -0.037 0.000 1.188 179 K CB -0.229 32.251 32.500 -0.033 0.000 0.894 179 K HN 0.224 nan 8.250 nan 0.000 0.497 180 V N 0.829 120.699 119.914 -0.073 0.000 2.212 180 V HA -0.361 3.759 4.120 0.000 0.000 0.124 180 V C 1.002 176.961 176.094 -0.224 0.000 2.644 180 V CA 0.999 63.224 62.300 -0.125 0.000 1.810 180 V CB -0.412 31.349 31.823 -0.103 0.000 1.227 180 V HN 0.468 nan 8.190 nan 0.000 0.459 181 Q N 1.520 121.057 119.800 -0.438 0.000 2.500 181 Q HA 0.202 4.542 4.340 0.000 0.000 0.215 181 Q C -1.073 174.612 176.000 -0.525 0.000 1.062 181 Q CA -0.559 54.836 55.803 -0.681 0.000 0.996 181 Q CB -0.474 27.265 28.738 -1.666 0.000 1.239 181 Q HN 0.718 nan 8.270 nan 0.000 0.578 182 P HA -0.064 nan 4.420 nan 0.000 0.222 182 P C 0.246 177.508 177.300 -0.064 0.000 1.153 182 P CA 0.860 63.865 63.100 -0.158 0.000 0.798 182 P CB 0.049 31.706 31.700 -0.072 0.000 0.796 183 F N 0.572 120.544 119.950 0.038 0.000 2.370 183 F HA 0.699 5.226 4.527 0.000 0.000 0.324 183 F C -0.011 175.853 175.800 0.107 0.000 1.116 183 F CA -2.497 55.547 58.000 0.073 0.000 1.123 183 F CB -0.124 38.916 39.000 0.066 0.000 1.238 183 F HN -0.081 nan 8.300 nan 0.000 0.536 184 A N 2.792 125.932 122.820 0.534 0.000 2.325 184 A HA 0.742 5.062 4.320 0.000 0.000 0.333 184 A C -2.540 175.346 177.584 0.503 0.000 1.155 184 A CA -2.075 50.206 52.037 0.407 0.000 0.814 184 A CB 0.188 19.338 19.000 0.250 0.000 1.206 184 A HN 0.694 nan 8.150 nan 0.000 0.482 185 P HA 0.174 nan 4.420 nan 0.000 0.269 185 P C -1.097 176.309 177.300 0.176 0.000 1.205 185 P CA 1.004 64.182 63.100 0.130 0.000 0.780 185 P CB 0.022 31.761 31.700 0.065 0.000 0.858 186 Y N -0.708 119.713 120.300 0.202 0.000 2.958 186 Y HA 0.746 5.296 4.550 0.000 0.000 0.315 186 Y C -1.364 174.827 175.900 0.486 0.000 1.541 186 Y CA -1.647 56.623 58.100 0.282 0.000 1.087 186 Y CB 0.536 39.058 38.460 0.104 0.000 1.593 186 Y HN 0.379 nan 8.280 nan 0.000 0.446 187 F N -0.194 120.130 119.950 0.623 0.000 2.604 187 F HA 0.982 5.509 4.527 0.000 0.000 0.316 187 F C -1.184 174.981 175.800 0.608 0.000 1.136 187 F CA -1.449 56.853 58.000 0.504 0.000 0.989 187 F CB 1.245 40.480 39.000 0.392 0.000 1.258 187 F HN 0.859 nan 8.300 nan 0.000 0.451 188 A N 2.273 125.391 122.820 0.496 0.000 2.320 188 A HA 0.877 5.197 4.320 0.000 0.000 0.334 188 A C -0.498 177.278 177.584 0.321 0.000 1.147 188 A CA -0.212 51.991 52.037 0.276 0.000 0.820 188 A CB 1.165 20.232 19.000 0.112 0.000 1.218 188 A HN 1.450 nan 8.150 nan 0.000 0.482 189 S N 0.180 116.069 115.700 0.315 0.000 2.526 189 S HA 0.743 5.213 4.470 0.000 0.000 0.293 189 S C -0.908 173.848 174.600 0.260 0.000 1.092 189 S CA -0.562 57.837 58.200 0.331 0.000 0.980 189 S CB 1.341 64.829 63.200 0.480 0.000 1.048 189 S HN 1.230 nan 8.310 nan 0.000 0.483 190 V N 1.588 121.632 119.914 0.217 0.000 2.540 190 V HA 0.879 4.999 4.120 0.000 0.000 0.302 190 V C 0.745 176.911 176.094 0.120 0.000 1.035 190 V CA -0.376 61.994 62.300 0.117 0.000 0.873 190 V CB 1.108 32.916 31.823 -0.024 0.000 0.992 190 V HN 1.186 nan 8.190 nan 0.000 0.428 191 G N 1.150 109.897 108.800 -0.088 0.000 2.537 191 G HA2 0.485 4.445 3.960 0.000 0.000 0.323 191 G HA3 0.485 4.445 3.960 0.000 0.000 0.323 191 G C -0.544 174.276 174.900 -0.133 0.000 1.207 191 G CA -0.577 44.355 45.100 -0.280 0.000 0.976 191 G HN 0.667 nan 8.290 nan 0.000 0.487 192 W N 0.122 121.198 121.300 -0.372 0.000 2.525 192 W HA 0.028 4.688 4.660 0.000 0.000 0.259 192 W C 2.141 178.464 176.519 -0.327 0.000 1.253 192 W CA 0.977 58.093 57.345 -0.382 0.000 1.262 192 W CB 0.203 29.314 29.460 -0.582 0.000 1.122 192 W HN 0.684 nan 8.180 nan 0.000 0.607 193 D N -0.974 119.345 120.400 -0.135 0.000 2.378 193 D HA 0.006 4.646 4.640 0.000 0.000 0.227 193 D C 1.667 177.888 176.300 -0.132 0.000 1.012 193 D CA 1.111 55.034 54.000 -0.127 0.000 0.905 193 D CB -0.607 40.121 40.800 -0.121 0.000 0.895 193 D HN 0.203 nan 8.370 nan 0.000 0.532 194 G N 1.048 109.743 108.800 -0.176 0.000 2.198 194 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 194 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 194 G C 0.020 174.835 174.900 -0.142 0.000 1.042 194 G CA 0.098 45.094 45.100 -0.174 0.000 0.791 194 G HN 0.557 nan 8.290 nan 0.000 0.502 195 R N -0.668 119.746 120.500 -0.143 0.000 2.494 195 R HA 0.691 5.031 4.340 0.000 0.000 0.305 195 R C -0.719 175.546 176.300 -0.058 0.000 0.959 195 R CA -1.023 55.032 56.100 -0.075 0.000 0.864 195 R CB 0.942 31.246 30.300 0.006 0.000 1.159 195 R HN 0.260 nan 8.270 nan 0.000 0.446 196 L N 3.742 124.883 121.223 -0.135 0.000 2.307 196 L HA 0.495 4.835 4.340 0.000 0.000 0.284 196 L C -1.184 175.567 176.870 -0.198 0.000 1.023 196 L CA -0.001 54.722 54.840 -0.196 0.000 0.810 196 L CB 1.298 43.093 42.059 -0.439 0.000 1.231 196 L HN 0.552 nan 8.230 nan 0.000 0.423 197 K N 3.907 124.195 120.400 -0.187 0.000 2.318 197 K HA 0.736 5.056 4.320 0.000 0.000 0.249 197 K C -1.559 174.731 176.600 -0.517 0.000 0.942 197 K CA -0.928 55.116 56.287 -0.405 0.000 0.808 197 K CB 2.616 34.766 32.500 -0.584 0.000 1.189 197 K HN 0.387 nan 8.250 nan 0.000 0.428 198 V N 2.198 121.741 119.914 -0.619 0.000 2.448 198 V HA 0.391 4.511 4.120 0.000 0.000 0.295 198 V C -1.282 174.420 176.094 -0.653 0.000 1.025 198 V CA -0.916 61.068 62.300 -0.526 0.000 0.859 198 V CB 0.859 32.387 31.823 -0.492 0.000 0.988 198 V HN 0.662 nan 8.190 nan 0.000 0.431 199 W N 2.492 123.517 121.300 -0.459 0.000 2.433 199 W HA 0.481 5.141 4.660 0.000 0.000 0.315 199 W C 0.457 176.862 176.519 -0.190 0.000 1.087 199 W CA -0.643 56.360 57.345 -0.569 0.000 1.205 199 W CB 0.638 29.130 29.460 -1.613 0.000 1.288 199 W HN 0.359 nan 8.180 nan 0.000 0.504 200 N N 2.386 121.209 118.700 0.206 0.000 2.415 200 N HA 0.015 4.755 4.740 0.000 0.000 0.250 200 N C 1.068 176.824 175.510 0.410 0.000 1.127 200 N CA 0.481 53.696 53.050 0.275 0.000 0.945 200 N CB 0.937 39.544 38.487 0.201 0.000 1.196 200 N HN 0.531 nan 8.380 nan 0.000 0.499 201 T N 1.113 115.957 114.554 0.482 0.000 2.783 201 T HA -0.330 4.021 4.350 0.000 0.000 0.218 201 T C 1.033 176.098 174.700 0.608 0.000 1.314 201 T CA 2.143 64.574 62.100 0.552 0.000 1.059 201 T CB -0.646 68.414 68.868 0.319 0.000 0.791 201 T HN 0.743 nan 8.240 nan 0.000 0.509 202 N N 2.034 120.988 118.700 0.424 0.000 2.906 202 N HA 0.004 4.744 4.740 0.000 0.000 0.282 202 N C -0.280 175.545 175.510 0.526 0.000 1.293 202 N CA 0.032 53.288 53.050 0.343 0.000 1.059 202 N CB -1.205 37.391 38.487 0.181 0.000 1.388 202 N HN 0.385 nan 8.380 nan 0.000 0.533 203 F N -0.625 119.588 119.950 0.437 0.000 3.021 203 F HA -0.233 4.294 4.527 0.000 0.000 0.256 203 F C 0.128 176.223 175.800 0.492 0.000 0.976 203 F CA 0.751 59.050 58.000 0.498 0.000 0.861 203 F CB -1.749 37.555 39.000 0.506 0.000 0.778 203 F HN 0.380 nan 8.300 nan 0.000 0.765 204 Q N 0.576 120.709 119.800 0.556 0.000 2.333 204 Q HA 0.516 4.856 4.340 0.000 0.000 0.267 204 Q C 0.415 176.548 176.000 0.221 0.000 1.012 204 Q CA -0.871 55.148 55.803 0.361 0.000 0.824 204 Q CB 1.784 30.658 28.738 0.225 0.000 1.290 204 Q HN 0.451 nan 8.270 nan 0.000 0.449 205 I N -0.592 120.018 120.570 0.067 0.000 2.906 205 I HA -0.088 4.082 4.170 0.000 0.000 0.301 205 I C 1.083 177.074 176.117 -0.209 0.000 1.221 205 I CA 0.443 61.593 61.300 -0.250 0.000 1.435 205 I CB 0.396 38.253 38.000 -0.238 0.000 1.345 205 I HN 0.571 nan 8.210 nan 0.000 0.558 206 R N 4.250 124.580 120.500 -0.284 0.000 2.194 206 R HA 0.249 4.589 4.340 0.000 0.000 0.194 206 R C -0.602 175.496 176.300 -0.336 0.000 0.985 206 R CA 0.032 56.021 56.100 -0.185 0.000 1.104 206 R CB 0.636 30.942 30.300 0.011 0.000 1.092 206 R HN 0.721 nan 8.270 nan 0.000 0.555 207 Y N -0.639 119.439 120.300 -0.371 0.000 2.313 207 Y HA 0.196 4.746 4.550 0.000 0.000 0.320 207 Y C -1.029 174.659 175.900 -0.353 0.000 1.171 207 Y CA -0.876 57.034 58.100 -0.317 0.000 1.093 207 Y CB 2.165 40.431 38.460 -0.323 0.000 1.224 207 Y HN -0.151 nan 8.280 nan 0.000 0.421 208 T N 3.686 118.176 114.554 -0.107 0.000 2.892 208 T HA 0.618 4.968 4.350 0.000 0.000 0.311 208 T C -1.751 172.991 174.700 0.069 0.000 1.033 208 T CA -0.345 61.691 62.100 -0.107 0.000 0.991 208 T CB -0.010 68.763 68.868 -0.158 0.000 0.981 208 T HN 0.335 nan 8.240 nan 0.000 0.457 209 F N 3.795 123.649 119.950 -0.159 0.000 2.495 209 F HA 0.541 5.068 4.527 0.000 0.000 0.327 209 F C 0.160 175.914 175.800 -0.077 0.000 1.103 209 F CA -1.545 56.401 58.000 -0.091 0.000 0.949 209 F CB 2.048 40.989 39.000 -0.098 0.000 1.142 209 F HN 0.553 nan 8.300 nan 0.000 0.457 210 K N 4.667 124.902 120.400 -0.276 0.000 2.336 210 K HA 0.386 4.706 4.320 0.000 0.000 0.290 210 K C 0.435 177.016 176.600 -0.032 0.000 1.067 210 K CA 0.362 56.553 56.287 -0.159 0.000 0.962 210 K CB 0.709 33.096 32.500 -0.189 0.000 1.008 210 K HN 0.845 nan 8.250 nan 0.000 0.467 211 A N 5.219 128.091 122.820 0.087 0.000 1.832 211 A HA -0.019 4.301 4.320 0.000 0.000 0.214 211 A C 0.581 178.527 177.584 0.603 0.000 1.204 211 A CA 1.014 53.291 52.037 0.400 0.000 0.606 211 A CB -0.321 18.772 19.000 0.155 0.000 0.849 211 A HN 0.906 nan 8.150 nan 0.000 0.445 212 H N -3.535 115.577 119.070 0.070 0.000 3.160 212 H HA 0.479 5.035 4.556 0.000 0.000 0.297 212 H C 0.320 175.632 175.328 -0.026 0.000 1.605 212 H CA -0.819 55.246 56.048 0.029 0.000 1.418 212 H CB 1.029 30.793 29.762 0.004 0.000 1.846 212 H HN 0.178 nan 8.280 nan 0.000 0.754 213 E N 0.121 120.381 120.200 0.101 0.000 2.330 213 E HA 0.125 4.475 4.350 0.000 0.000 0.200 213 E C 0.035 176.620 176.600 -0.025 0.000 0.922 213 E CA 0.169 56.576 56.400 0.013 0.000 0.935 213 E CB 0.533 30.229 29.700 -0.006 0.000 0.917 213 E HN 0.262 nan 8.360 nan 0.000 0.491 214 S N 1.884 117.569 115.700 -0.024 0.000 2.681 214 S HA 0.221 4.691 4.470 0.000 0.000 0.270 214 S C 0.208 174.692 174.600 -0.193 0.000 1.209 214 S CA -0.891 57.244 58.200 -0.107 0.000 0.988 214 S CB 0.293 63.431 63.200 -0.103 0.000 1.006 214 S HN 0.300 nan 8.310 nan 0.000 0.558 215 N N 0.093 118.573 118.700 -0.367 0.000 2.482 215 N HA 0.117 4.857 4.740 0.000 0.000 0.260 215 N C -0.967 174.209 175.510 -0.557 0.000 1.236 215 N CA -0.302 52.392 53.050 -0.593 0.000 0.938 215 N CB 0.222 37.959 38.487 -1.250 0.000 1.128 215 N HN 0.239 nan 8.380 nan 0.000 0.448 216 V N 1.895 121.499 119.914 -0.517 0.000 2.370 216 V HA 0.152 4.272 4.120 0.000 0.000 0.279 216 V C 1.032 176.936 176.094 -0.316 0.000 1.029 216 V CA -0.838 61.237 62.300 -0.374 0.000 0.870 216 V CB 0.864 32.479 31.823 -0.347 0.000 0.984 216 V HN 0.672 nan 8.190 nan 0.000 0.451 217 N N 2.465 121.038 118.700 -0.212 0.000 2.424 217 N HA 0.045 4.785 4.740 0.000 0.000 0.178 217 N C 0.265 175.859 175.510 0.141 0.000 1.060 217 N CA 0.560 53.574 53.050 -0.059 0.000 0.901 217 N CB 0.406 38.857 38.487 -0.060 0.000 0.979 217 N HN 0.845 nan 8.380 nan 0.000 0.451 218 H N -0.823 118.232 119.070 -0.025 0.000 2.967 218 H HA 0.568 5.124 4.556 0.000 0.000 0.318 218 H C -1.690 173.657 175.328 0.031 0.000 1.375 218 H CA -0.923 55.142 56.048 0.027 0.000 1.132 218 H CB 0.998 30.777 29.762 0.029 0.000 1.848 218 H HN -0.076 nan 8.280 nan 0.000 0.524 219 L N -0.171 120.595 121.223 -0.762 0.000 2.622 219 L HA 0.826 5.166 4.340 0.000 0.000 0.258 219 L C -1.618 175.039 176.870 -0.354 0.000 0.996 219 L CA -0.662 53.975 54.840 -0.338 0.000 0.858 219 L CB 2.162 44.124 42.059 -0.162 0.000 1.449 219 L HN 0.557 nan 8.230 nan 0.000 0.411 220 S N 1.419 117.160 115.700 0.067 0.000 2.536 220 S HA 0.756 5.226 4.470 0.000 0.000 0.271 220 S C -1.140 173.795 174.600 0.559 0.000 1.134 220 S CA -0.626 57.758 58.200 0.306 0.000 0.897 220 S CB 1.572 64.993 63.200 0.368 0.000 1.094 220 S HN 0.642 nan 8.310 nan 0.000 0.473 221 I N 3.690 124.501 120.570 0.402 0.000 2.377 221 I HA 0.341 4.511 4.170 0.000 0.000 0.293 221 I C 0.525 176.599 176.117 -0.072 0.000 0.987 221 I CA -0.730 60.689 61.300 0.198 0.000 1.185 221 I CB 2.073 40.151 38.000 0.130 0.000 1.341 221 I HN 0.733 nan 8.210 nan 0.000 0.455 222 S N 5.147 120.490 115.700 -0.595 0.000 2.562 222 S HA 0.154 4.624 4.470 0.000 0.000 0.281 222 S C -1.889 172.559 174.600 -0.254 0.000 1.333 222 S CA -0.950 56.764 58.200 -0.811 0.000 1.052 222 S CB 0.691 63.429 63.200 -0.771 0.000 0.884 222 S HN 0.432 nan 8.310 nan 0.000 0.506 223 P HA -0.163 nan 4.420 nan 0.000 0.217 223 P C 1.117 178.402 177.300 -0.025 0.000 1.148 223 P CA 1.167 64.235 63.100 -0.055 0.000 0.834 223 P CB -0.062 31.608 31.700 -0.051 0.000 0.783 224 N N -1.085 117.598 118.700 -0.030 0.000 2.223 224 N HA -0.102 4.638 4.740 0.000 0.000 0.185 224 N C 1.407 176.969 175.510 0.087 0.000 1.016 224 N CA 1.799 54.873 53.050 0.041 0.000 0.863 224 N CB -0.671 37.850 38.487 0.056 0.000 0.983 224 N HN 0.177 nan 8.380 nan 0.000 0.429 225 G N 0.884 109.670 108.800 -0.023 0.000 2.182 225 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 225 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 225 G C 0.799 175.549 174.900 -0.251 0.000 1.042 225 G CA 0.688 45.715 45.100 -0.121 0.000 0.775 225 G HN 0.372 nan 8.290 nan 0.000 0.501 226 K N -1.689 118.609 120.400 -0.169 0.000 2.306 226 K HA 0.287 4.607 4.320 0.000 0.000 0.200 226 K C 0.346 176.557 176.600 -0.648 0.000 1.083 226 K CA 0.761 56.812 56.287 -0.393 0.000 0.959 226 K CB 0.535 32.711 32.500 -0.540 0.000 0.994 226 K HN 0.471 nan 8.250 nan 0.000 0.492 227 Y N -0.117 120.159 120.300 -0.040 0.000 2.576 227 Y HA 0.510 5.060 4.550 0.000 0.000 0.346 227 Y C -0.368 175.583 175.900 0.084 0.000 1.018 227 Y CA -1.169 56.955 58.100 0.041 0.000 1.050 227 Y CB 1.558 40.080 38.460 0.103 0.000 1.280 227 Y HN -0.214 nan 8.280 nan 0.000 0.474 228 I N 1.682 122.506 120.570 0.423 0.000 2.498 228 I HA 0.677 4.847 4.170 0.000 0.000 0.290 228 I C -0.715 175.745 176.117 0.571 0.000 1.032 228 I CA -1.037 60.523 61.300 0.434 0.000 1.073 228 I CB 1.923 40.044 38.000 0.202 0.000 1.251 228 I HN 0.764 nan 8.210 nan 0.000 0.426 229 A N 4.255 127.404 122.820 0.548 0.000 2.305 229 A HA 0.857 5.177 4.320 0.000 0.000 0.322 229 A C -0.412 177.312 177.584 0.233 0.000 1.187 229 A CA -0.275 51.954 52.037 0.320 0.000 0.825 229 A CB 0.835 19.801 19.000 -0.057 0.000 1.164 229 A HN 0.654 nan 8.150 nan 0.000 0.498 230 T N 0.864 115.594 114.554 0.294 0.000 2.921 230 T HA 0.745 5.096 4.350 0.000 0.000 0.297 230 T C -0.068 174.841 174.700 0.349 0.000 1.013 230 T CA -0.012 62.234 62.100 0.244 0.000 0.990 230 T CB 1.916 70.942 68.868 0.264 0.000 1.023 230 T HN 1.398 nan 8.240 nan 0.000 0.447 231 G N 0.192 109.121 108.800 0.215 0.000 2.677 231 G HA2 0.800 4.760 3.960 0.000 0.000 0.291 231 G HA3 0.800 4.760 3.960 0.000 0.000 0.291 231 G C -0.629 174.323 174.900 0.086 0.000 1.435 231 G CA -0.030 45.225 45.100 0.259 0.000 0.826 231 G HN 1.019 nan 8.290 nan 0.000 0.491 232 G N -0.866 107.981 108.800 0.079 0.000 2.562 232 G HA2 0.349 4.309 3.960 0.000 0.000 0.190 232 G HA3 0.349 4.309 3.960 0.000 0.000 0.190 232 G C 0.359 175.216 174.900 -0.071 0.000 1.196 232 G CA -0.203 44.860 45.100 -0.062 0.000 0.986 232 G HN 0.597 nan 8.290 nan 0.000 0.512 233 K N 0.270 120.586 120.400 -0.141 0.000 2.360 233 K HA -0.053 4.267 4.320 0.000 0.000 0.201 233 K C 1.638 178.200 176.600 -0.063 0.000 1.046 233 K CA 0.899 57.115 56.287 -0.117 0.000 0.945 233 K CB 0.009 32.411 32.500 -0.163 0.000 0.750 233 K HN 0.472 nan 8.250 nan 0.000 0.464 234 D N 1.458 121.846 120.400 -0.020 0.000 2.315 234 D HA -0.236 4.404 4.640 0.000 0.000 0.211 234 D C 0.855 177.131 176.300 -0.039 0.000 0.977 234 D CA 1.073 55.068 54.000 -0.008 0.000 0.894 234 D CB 0.177 41.017 40.800 0.068 0.000 0.910 234 D HN 0.123 nan 8.370 nan 0.000 0.490 235 K N -0.990 119.391 120.400 -0.032 0.000 3.572 235 K HA -0.205 4.115 4.320 0.000 0.000 0.306 235 K C -0.406 176.172 176.600 -0.036 0.000 1.286 235 K CA 1.216 57.482 56.287 -0.034 0.000 1.010 235 K CB -0.516 31.965 32.500 -0.031 0.000 1.268 235 K HN 0.166 nan 8.250 nan 0.000 0.438 236 K N 0.900 121.263 120.400 -0.061 0.000 2.207 236 K HA 0.398 4.718 4.320 0.000 0.000 0.255 236 K C -0.725 175.825 176.600 -0.083 0.000 0.941 236 K CA -0.716 55.521 56.287 -0.083 0.000 0.825 236 K CB 1.732 34.147 32.500 -0.143 0.000 1.119 236 K HN 0.131 nan 8.250 nan 0.000 0.430 237 L N 4.211 125.402 121.223 -0.054 0.000 2.275 237 L HA 0.373 4.713 4.340 0.000 0.000 0.288 237 L C -1.406 175.478 176.870 0.024 0.000 1.046 237 L CA -0.906 53.924 54.840 -0.017 0.000 0.805 237 L CB 0.625 42.603 42.059 -0.134 0.000 1.193 237 L HN 0.429 nan 8.230 nan 0.000 0.426 238 L N 6.196 127.487 121.223 0.113 0.000 2.329 238 L HA 0.584 4.924 4.340 0.000 0.000 0.279 238 L C -0.634 176.375 176.870 0.232 0.000 1.014 238 L CA -0.127 54.774 54.840 0.101 0.000 0.814 238 L CB 1.715 43.914 42.059 0.233 0.000 1.257 238 L HN 0.493 nan 8.230 nan 0.000 0.424 239 I N 3.072 123.680 120.570 0.063 0.000 2.509 239 I HA 0.345 4.516 4.170 0.000 0.000 0.293 239 I C -1.359 174.812 176.117 0.090 0.000 1.020 239 I CA -0.556 60.893 61.300 0.249 0.000 1.088 239 I CB 1.736 39.886 38.000 0.249 0.000 1.267 239 I HN 0.552 nan 8.210 nan 0.000 0.430 240 W N 3.534 124.961 121.300 0.211 0.000 2.761 240 W HA 0.372 5.032 4.660 0.000 0.000 0.340 240 W C -0.435 176.225 176.519 0.235 0.000 1.072 240 W CA -0.714 56.730 57.345 0.164 0.000 1.215 240 W CB 0.826 30.323 29.460 0.062 0.000 1.420 240 W HN 0.328 nan 8.180 nan 0.000 0.519 241 D N 1.710 122.352 120.400 0.404 0.000 2.274 241 D HA 0.240 4.880 4.640 0.000 0.000 0.239 241 D C 0.812 177.111 176.300 -0.002 0.000 1.104 241 D CA -0.287 53.871 54.000 0.264 0.000 0.840 241 D CB 0.928 41.900 40.800 0.286 0.000 1.100 241 D HN 0.460 nan 8.370 nan 0.000 0.477 242 I N 2.971 123.432 120.570 -0.182 0.000 3.055 242 I HA -0.214 3.956 4.170 0.000 0.000 0.277 242 I C 1.052 177.014 176.117 -0.257 0.000 1.306 242 I CA 0.618 61.725 61.300 -0.321 0.000 1.426 242 I CB -0.329 37.447 38.000 -0.374 0.000 1.081 242 I HN 0.510 nan 8.210 nan 0.000 0.502 243 L N -0.868 120.289 121.223 -0.110 0.000 2.613 243 L HA 0.184 4.524 4.340 0.000 0.000 0.200 243 L C 1.069 177.925 176.870 -0.024 0.000 1.467 243 L CA -0.444 54.375 54.840 -0.034 0.000 2.933 243 L CB -0.404 41.669 42.059 0.023 0.000 2.750 243 L HN 0.007 nan 8.230 nan 0.000 0.990 244 N N 1.664 120.378 118.700 0.024 0.000 2.417 244 N HA 0.008 4.748 4.740 0.000 0.000 0.272 244 N C -0.504 174.969 175.510 -0.061 0.000 1.304 244 N CA 0.477 53.526 53.050 -0.002 0.000 0.906 244 N CB 0.361 38.904 38.487 0.093 0.000 1.135 244 N HN 0.290 nan 8.380 nan 0.000 0.483 245 L N 3.058 124.167 121.223 -0.190 0.000 3.209 245 L HA 0.164 4.504 4.340 0.000 0.000 0.279 245 L C 0.990 177.484 176.870 -0.626 0.000 1.301 245 L CA -0.062 54.623 54.840 -0.257 0.000 1.004 245 L CB 0.399 42.332 42.059 -0.210 0.000 1.402 245 L HN 0.382 nan 8.230 nan 0.000 0.577 246 T N -1.055 113.018 114.554 -0.802 0.000 3.107 246 T HA 0.145 4.495 4.350 0.000 0.000 0.249 246 T C -0.492 173.860 174.700 -0.580 0.000 1.096 246 T CA 0.307 61.957 62.100 -0.750 0.000 1.012 246 T CB -0.317 68.104 68.868 -0.746 0.000 0.977 246 T HN 0.274 nan 8.240 nan 0.000 0.527 247 Y N -2.000 118.247 120.300 -0.088 0.000 2.583 247 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 247 Y C -3.381 172.304 175.900 -0.359 0.000 1.185 247 Y CA -3.988 54.022 58.100 -0.150 0.000 1.107 247 Y CB -0.318 38.087 38.460 -0.091 0.000 1.344 247 Y HN -0.264 nan 8.280 nan 0.000 0.463 248 P HA 0.053 nan 4.420 nan 0.000 0.267 248 P C 0.062 177.199 177.300 -0.272 0.000 1.209 248 P CA 0.088 62.759 63.100 -0.716 0.000 0.763 248 P CB 1.752 32.886 31.700 -0.944 0.000 0.816 249 Q N 2.109 121.834 119.800 -0.125 0.000 2.443 249 Q HA -0.118 4.222 4.340 0.000 0.000 0.213 249 Q C 0.272 176.208 176.000 -0.106 0.000 0.982 249 Q CA 1.456 57.242 55.803 -0.028 0.000 0.894 249 Q CB -0.120 28.680 28.738 0.103 0.000 0.947 249 Q HN 0.322 nan 8.270 nan 0.000 0.480 250 R N -0.704 119.695 120.500 -0.167 0.000 3.513 250 R HA 0.149 4.490 4.340 0.000 0.000 0.243 250 R C -2.140 173.981 176.300 -0.297 0.000 1.033 250 R CA -0.214 55.749 56.100 -0.229 0.000 1.083 250 R CB 0.475 30.729 30.300 -0.075 0.000 1.246 250 R HN 0.192 nan 8.270 nan 0.000 0.526 251 E N 3.985 123.878 120.200 -0.511 0.000 2.275 251 E HA 0.664 5.014 4.350 0.000 0.000 0.270 251 E C -1.406 174.836 176.600 -0.597 0.000 0.882 251 E CA -0.634 55.525 56.400 -0.401 0.000 0.758 251 E CB 1.463 30.995 29.700 -0.280 0.000 1.195 251 E HN 0.232 nan 8.360 nan 0.000 0.419 252 F N 0.967 120.881 119.950 -0.061 0.000 2.611 252 F HA 0.436 4.963 4.527 0.000 0.000 0.324 252 F C -0.238 175.557 175.800 -0.008 0.000 1.061 252 F CA -1.023 56.995 58.000 0.030 0.000 0.954 252 F CB 1.957 41.011 39.000 0.089 0.000 1.301 252 F HN 0.444 nan 8.300 nan 0.000 0.482 253 D N 1.365 121.944 120.400 0.299 0.000 2.462 253 D HA 0.513 5.154 4.640 0.000 0.000 0.245 253 D C -1.253 175.177 176.300 0.216 0.000 1.122 253 D CA -0.104 53.990 54.000 0.157 0.000 0.864 253 D CB 1.563 42.418 40.800 0.091 0.000 1.098 253 D HN 0.655 nan 8.370 nan 0.000 0.541 254 A N 2.469 125.370 122.820 0.135 0.000 2.276 254 A HA 0.636 4.956 4.320 0.000 0.000 0.316 254 A C 0.805 178.430 177.584 0.070 0.000 1.229 254 A CA -0.450 51.681 52.037 0.157 0.000 0.851 254 A CB 0.923 19.963 19.000 0.066 0.000 1.165 254 A HN 0.527 nan 8.150 nan 0.000 0.513 255 G N 2.665 111.505 108.800 0.068 0.000 2.138 255 G HA2 0.488 4.448 3.960 0.000 0.000 0.256 255 G HA3 0.488 4.448 3.960 0.000 0.000 0.256 255 G C 0.601 175.503 174.900 0.003 0.000 1.141 255 G CA 1.123 46.239 45.100 0.027 0.000 0.967 255 G HN 2.626 nan 8.290 nan 0.000 0.435 256 S N 1.018 116.713 115.700 -0.008 0.000 3.880 256 S HA -0.208 4.262 4.470 0.000 0.000 0.639 256 S C 0.202 174.779 174.600 -0.038 0.000 1.856 256 S CA 0.300 58.485 58.200 -0.025 0.000 2.023 256 S CB -1.647 61.534 63.200 -0.031 0.000 0.328 256 S HN 1.470 nan 8.310 nan 0.000 1.793 257 T N 1.628 116.150 114.554 -0.053 0.000 2.918 257 T HA 0.520 4.870 4.350 0.000 0.000 0.302 257 T C 0.455 175.107 174.700 -0.080 0.000 1.045 257 T CA 0.235 62.295 62.100 -0.067 0.000 1.114 257 T CB -0.149 68.672 68.868 -0.079 0.000 0.965 257 T HN 0.568 nan 8.240 nan 0.000 0.540 258 I N 3.458 123.984 120.570 -0.073 0.000 2.336 258 I HA 0.265 4.435 4.170 0.000 0.000 0.292 258 I C 0.859 176.930 176.117 -0.076 0.000 0.991 258 I CA -0.688 60.567 61.300 -0.075 0.000 1.227 258 I CB 1.165 39.138 38.000 -0.046 0.000 1.366 258 I HN 0.632 nan 8.210 nan 0.000 0.466 259 N N 4.133 122.772 118.700 -0.103 0.000 2.510 259 N HA 0.088 4.828 4.740 0.000 0.000 0.186 259 N C 0.054 175.505 175.510 -0.098 0.000 1.051 259 N CA 0.272 53.263 53.050 -0.097 0.000 0.877 259 N CB 0.493 38.884 38.487 -0.160 0.000 1.183 259 N HN 0.556 nan 8.380 nan 0.000 0.443 260 Q N 0.582 120.293 119.800 -0.149 0.000 2.345 260 Q HA 0.530 4.870 4.340 0.000 0.000 0.275 260 Q C -0.973 174.976 176.000 -0.086 0.000 1.063 260 Q CA -0.279 55.377 55.803 -0.244 0.000 0.819 260 Q CB 3.108 31.648 28.738 -0.329 0.000 1.356 260 Q HN 0.131 nan 8.270 nan 0.000 0.418 261 I N 0.550 121.187 120.570 0.112 0.000 2.499 261 I HA 0.816 4.986 4.170 0.000 0.000 0.288 261 I C -0.734 175.432 176.117 0.081 0.000 1.048 261 I CA -0.978 60.348 61.300 0.044 0.000 1.062 261 I CB 2.174 40.190 38.000 0.026 0.000 1.238 261 I HN 0.561 nan 8.210 nan 0.000 0.426 262 A N 5.695 128.521 122.820 0.009 0.000 2.429 262 A HA 0.785 5.105 4.320 0.000 0.000 0.289 262 A C -0.949 176.838 177.584 0.339 0.000 1.043 262 A CA -0.412 51.740 52.037 0.192 0.000 0.722 262 A CB 0.702 19.830 19.000 0.214 0.000 1.243 262 A HN 0.488 nan 8.150 nan 0.000 0.415 263 F N 1.442 121.584 119.950 0.320 0.000 2.435 263 F HA 0.256 4.783 4.527 0.000 0.000 0.316 263 F C 1.252 177.075 175.800 0.039 0.000 1.220 263 F CA -0.102 58.017 58.000 0.197 0.000 1.241 263 F CB 0.631 39.687 39.000 0.094 0.000 1.234 263 F HN 0.514 nan 8.300 nan 0.000 0.569 264 N N 2.693 121.262 118.700 -0.219 0.000 2.514 264 N HA 0.117 4.857 4.740 0.000 0.000 0.277 264 N C -1.613 173.607 175.510 -0.484 0.000 1.126 264 N CA -1.257 51.211 53.050 -0.969 0.000 0.978 264 N CB 1.229 38.994 38.487 -1.203 0.000 1.106 264 N HN 0.242 nan 8.380 nan 0.000 0.461 265 P HA -0.084 nan 4.420 nan 0.000 0.234 265 P C -0.177 176.984 177.300 -0.231 0.000 1.162 265 P CA 1.426 64.387 63.100 -0.232 0.000 0.759 265 P CB 0.640 32.230 31.700 -0.183 0.000 0.813 266 K N -2.522 117.681 120.400 -0.329 0.000 2.979 266 K HA 0.088 4.408 4.320 0.000 0.000 0.274 266 K C 1.461 177.847 176.600 -0.357 0.000 2.540 266 K CA -0.335 55.785 56.287 -0.277 0.000 1.434 266 K CB -0.868 31.480 32.500 -0.254 0.000 2.788 266 K HN -0.239 nan 8.250 nan 0.000 0.378 267 L N 2.333 123.235 121.223 -0.535 0.000 2.318 267 L HA -0.337 4.003 4.340 0.000 0.000 0.227 267 L C 0.180 176.685 176.870 -0.607 0.000 1.110 267 L CA 2.205 56.594 54.840 -0.752 0.000 0.840 267 L CB -1.045 40.160 42.059 -1.423 0.000 0.913 267 L HN 0.514 nan 8.230 nan 0.000 0.451 268 Q N -3.006 116.526 119.800 -0.447 0.000 2.433 268 Q HA -0.175 4.165 4.340 0.000 0.000 0.281 268 Q C -1.146 174.983 176.000 0.216 0.000 1.201 268 Q CA 0.389 56.144 55.803 -0.080 0.000 0.824 268 Q CB -1.449 27.298 28.738 0.016 0.000 1.193 268 Q HN 0.523 nan 8.270 nan 0.000 0.455 269 W N -0.438 120.825 121.300 -0.060 0.000 2.902 269 W HA 0.740 5.400 4.660 0.000 0.000 0.346 269 W C -0.096 176.441 176.519 0.029 0.000 1.139 269 W CA -0.924 56.403 57.345 -0.029 0.000 1.139 269 W CB 0.687 30.094 29.460 -0.088 0.000 1.439 269 W HN -0.103 nan 8.180 nan 0.000 0.558 270 V N 1.825 121.893 119.914 0.257 0.000 2.448 270 V HA 0.725 4.845 4.120 0.000 0.000 0.295 270 V C -0.064 176.124 176.094 0.158 0.000 1.025 270 V CA -1.138 61.190 62.300 0.047 0.000 0.859 270 V CB 0.944 32.611 31.823 -0.261 0.000 0.988 270 V HN 0.597 nan 8.190 nan 0.000 0.431 271 A N 4.822 127.779 122.820 0.230 0.000 2.276 271 A HA 0.806 5.126 4.320 0.000 0.000 0.316 271 A C -0.626 176.927 177.584 -0.052 0.000 1.229 271 A CA -0.444 51.676 52.037 0.138 0.000 0.851 271 A CB 1.013 20.015 19.000 0.003 0.000 1.165 271 A HN 0.686 nan 8.150 nan 0.000 0.513 272 V N 2.178 122.047 119.914 -0.076 0.000 2.417 272 V HA 0.618 4.738 4.120 0.000 0.000 0.291 272 V C 0.818 176.835 176.094 -0.128 0.000 1.024 272 V CA -0.268 61.953 62.300 -0.132 0.000 0.861 272 V CB 1.784 33.486 31.823 -0.202 0.000 0.985 272 V HN 1.078 nan 8.190 nan 0.000 0.436 273 G N 2.082 110.787 108.800 -0.159 0.000 2.404 273 G HA2 0.504 4.464 3.960 0.000 0.000 0.316 273 G HA3 0.504 4.464 3.960 0.000 0.000 0.316 273 G C -0.205 174.579 174.900 -0.193 0.000 1.074 273 G CA -0.058 44.917 45.100 -0.208 0.000 0.989 273 G HN 0.650 nan 8.290 nan 0.000 0.430 274 T N 0.591 115.035 114.554 -0.182 0.000 2.870 274 T HA 0.283 4.633 4.350 0.000 0.000 0.277 274 T C 0.951 175.536 174.700 -0.191 0.000 1.000 274 T CA -0.605 61.404 62.100 -0.151 0.000 0.982 274 T CB 1.278 70.093 68.868 -0.087 0.000 1.249 274 T HN 0.331 nan 8.240 nan 0.000 0.589 275 D N 0.379 120.693 120.400 -0.144 0.000 2.183 275 D HA -0.077 4.563 4.640 0.000 0.000 0.203 275 D C 1.993 178.233 176.300 -0.101 0.000 0.969 275 D CA 0.953 54.866 54.000 -0.145 0.000 0.842 275 D CB 0.233 40.975 40.800 -0.097 0.000 0.957 275 D HN 0.399 nan 8.370 nan 0.000 0.484 276 Q N 0.425 120.187 119.800 -0.063 0.000 1.856 276 Q HA 0.041 4.381 4.340 0.000 0.000 0.228 276 Q C 1.585 177.587 176.000 0.004 0.000 0.987 276 Q CA 1.378 57.170 55.803 -0.018 0.000 0.873 276 Q CB -0.618 28.115 28.738 -0.009 0.000 0.928 276 Q HN 0.325 nan 8.270 nan 0.000 0.425 277 G N -1.263 107.528 108.800 -0.015 0.000 3.008 277 G HA2 0.448 4.408 3.960 0.000 0.000 0.148 277 G HA3 0.448 4.408 3.960 0.000 0.000 0.148 277 G C -1.478 173.384 174.900 -0.064 0.000 1.184 277 G CA -0.157 44.957 45.100 0.023 0.000 1.087 277 G HN 0.093 nan 8.290 nan 0.000 0.602 278 V N 1.371 121.251 119.914 -0.056 0.000 2.487 278 V HA 0.517 4.637 4.120 0.000 0.000 0.298 278 V C -0.761 175.326 176.094 -0.011 0.000 1.028 278 V CA -0.752 61.501 62.300 -0.079 0.000 0.860 278 V CB 1.538 33.272 31.823 -0.150 0.000 0.991 278 V HN 0.527 nan 8.190 nan 0.000 0.427 279 K N 5.535 125.973 120.400 0.064 0.000 2.307 279 K HA 0.652 4.972 4.320 0.000 0.000 0.263 279 K C -1.089 175.700 176.600 0.315 0.000 0.973 279 K CA -0.474 55.924 56.287 0.185 0.000 0.846 279 K CB 2.287 34.996 32.500 0.348 0.000 1.100 279 K HN 0.525 nan 8.250 nan 0.000 0.438 280 I N 3.988 124.695 120.570 0.229 0.000 2.336 280 I HA 0.310 4.480 4.170 0.000 0.000 0.292 280 I C -0.468 175.746 176.117 0.161 0.000 0.991 280 I CA -0.669 60.800 61.300 0.281 0.000 1.227 280 I CB 0.484 38.646 38.000 0.270 0.000 1.366 280 I HN 0.352 nan 8.210 nan 0.000 0.466 281 F N 4.167 123.988 119.950 -0.215 0.000 2.518 281 F HA 0.490 5.017 4.527 0.000 0.000 0.338 281 F C 0.376 175.985 175.800 -0.318 0.000 1.065 281 F CA -1.081 56.686 58.000 -0.388 0.000 1.012 281 F CB 0.807 39.348 39.000 -0.764 0.000 1.297 281 F HN 0.342 nan 8.300 nan 0.000 0.489 282 N N 1.034 119.645 118.700 -0.148 0.000 2.352 282 N HA 0.231 4.971 4.740 0.000 0.000 0.291 282 N C -0.108 175.447 175.510 0.075 0.000 1.040 282 N CA -0.330 52.681 53.050 -0.065 0.000 0.864 282 N CB 1.909 40.272 38.487 -0.207 0.000 1.440 282 N HN 0.601 nan 8.380 nan 0.000 0.483 283 L N 3.875 125.189 121.223 0.151 0.000 2.509 283 L HA 0.197 4.537 4.340 0.000 0.000 0.222 283 L C 1.722 178.663 176.870 0.118 0.000 1.123 283 L CA 0.876 55.817 54.840 0.168 0.000 0.856 283 L CB -0.115 42.020 42.059 0.127 0.000 0.985 283 L HN 0.581 nan 8.230 nan 0.000 0.456 284 M N -0.920 118.746 119.600 0.110 0.000 2.086 284 M HA -0.066 4.414 4.480 0.000 0.000 0.261 284 M C 1.393 177.728 176.300 0.059 0.000 1.067 284 M CA 1.351 56.700 55.300 0.083 0.000 1.116 284 M CB -1.884 30.770 32.600 0.090 0.000 1.348 284 M HN 0.206 nan 8.290 nan 0.000 0.407 285 T N 0.122 114.708 114.554 0.053 0.000 3.367 285 T HA 0.186 4.536 4.350 0.000 0.000 0.330 285 T C 0.925 175.668 174.700 0.072 0.000 1.269 285 T CA -0.298 61.826 62.100 0.040 0.000 0.912 285 T CB 0.415 69.289 68.868 0.009 0.000 2.087 285 T HN 0.328 nan 8.240 nan 0.000 0.562 286 Q N -0.634 119.206 119.800 0.067 0.000 1.950 286 Q HA 0.248 4.588 4.340 0.000 0.000 0.207 286 Q C 0.470 176.520 176.000 0.083 0.000 0.813 286 Q CA -0.142 55.708 55.803 0.078 0.000 0.989 286 Q CB 0.917 29.665 28.738 0.016 0.000 1.241 286 Q HN 0.491 nan 8.270 nan 0.000 0.418 287 S N 0.713 116.458 115.700 0.075 0.000 2.459 287 S HA 0.090 4.560 4.470 0.000 0.000 0.231 287 S C 0.947 175.605 174.600 0.096 0.000 1.353 287 S CA 0.668 58.881 58.200 0.022 0.000 0.988 287 S CB 0.425 63.587 63.200 -0.063 0.000 0.860 287 S HN 0.194 nan 8.310 nan 0.000 0.494 288 K N -0.697 119.684 120.400 -0.032 0.000 2.612 288 K HA 0.362 4.682 4.320 0.000 0.000 0.199 288 K C -0.425 175.864 176.600 -0.519 0.000 1.520 288 K CA 0.597 56.882 56.287 -0.003 0.000 1.039 288 K CB 0.882 33.419 32.500 0.062 0.000 1.286 288 K HN 0.567 nan 8.250 nan 0.000 0.622 289 A N 1.109 123.540 122.820 -0.648 0.000 2.898 289 A HA 0.318 4.638 4.320 0.000 0.000 0.192 289 A C -2.263 174.986 177.584 -0.558 0.000 1.090 289 A CA -0.346 51.165 52.037 -0.877 0.000 1.273 289 A CB 0.084 18.794 19.000 -0.484 0.000 1.224 289 A HN -0.137 nan 8.150 nan 0.000 0.561 290 P HA -0.232 nan 4.420 nan 0.000 0.233 290 P C 0.469 177.603 177.300 -0.277 0.000 1.146 290 P CA 2.346 65.229 63.100 -0.362 0.000 0.931 290 P CB 0.159 31.596 31.700 -0.438 0.000 0.777 291 V N -4.083 115.684 119.914 -0.246 0.000 3.159 291 V HA 0.575 4.695 4.120 0.000 0.000 0.308 291 V C -0.744 175.299 176.094 -0.086 0.000 1.190 291 V CA -0.709 61.523 62.300 -0.113 0.000 1.037 291 V CB 2.692 34.528 31.823 0.020 0.000 1.060 291 V HN 0.034 nan 8.190 nan 0.000 0.437 292 C N 1.377 120.649 119.300 -0.046 0.000 3.050 292 C HA 0.683 5.143 4.460 0.000 0.000 0.416 292 C C -0.554 174.423 174.990 -0.022 0.000 0.994 292 C CA 0.049 59.048 59.018 -0.032 0.000 1.222 292 C CB 0.731 28.441 27.740 -0.050 0.000 1.612 292 C HN 1.045 nan 8.230 nan 0.000 0.550 293 T N 6.352 120.890 114.554 -0.028 0.000 2.886 293 T HA 0.562 4.912 4.350 0.000 0.000 0.292 293 T C 0.466 175.162 174.700 -0.008 0.000 1.012 293 T CA -0.343 61.746 62.100 -0.019 0.000 0.982 293 T CB 1.493 70.324 68.868 -0.063 0.000 1.018 293 T HN 0.586 nan 8.240 nan 0.000 0.451 294 I N 0.004 120.595 120.570 0.034 0.000 4.592 294 I HA 0.131 4.301 4.170 0.000 0.000 0.329 294 I C 0.270 176.437 176.117 0.083 0.000 1.309 294 I CA -0.256 61.086 61.300 0.070 0.000 1.243 294 I CB 0.457 38.485 38.000 0.046 0.000 1.241 294 I HN 0.488 nan 8.210 nan 0.000 0.434 295 E N 3.792 124.029 120.200 0.063 0.000 3.254 295 E HA -0.044 4.306 4.350 0.000 0.000 0.221 295 E C 0.038 176.625 176.600 -0.022 0.000 1.079 295 E CA 0.322 56.746 56.400 0.041 0.000 0.921 295 E CB -0.180 29.568 29.700 0.080 0.000 0.947 295 E HN 0.351 nan 8.360 nan 0.000 0.554 296 A N 3.594 126.396 122.820 -0.031 0.000 2.446 296 A HA 0.493 4.813 4.320 0.000 0.000 0.282 296 A C 0.129 177.690 177.584 -0.039 0.000 1.102 296 A CA -0.673 51.305 52.037 -0.099 0.000 0.737 296 A CB 0.758 19.762 19.000 0.006 0.000 1.212 296 A HN 0.493 nan 8.150 nan 0.000 0.434 297 E N 2.171 122.335 120.200 -0.060 0.000 3.194 297 E HA 0.064 4.414 4.350 0.000 0.000 0.114 297 E C -2.441 174.139 176.600 -0.034 0.000 0.882 297 E CA -0.538 55.845 56.400 -0.028 0.000 1.545 297 E CB -0.232 29.456 29.700 -0.020 0.000 0.986 297 E HN 0.392 nan 8.360 nan 0.000 0.357 298 P HA -0.051 nan 4.420 nan 0.000 0.214 298 P C 1.456 178.750 177.300 -0.011 0.000 1.162 298 P CA 0.754 63.831 63.100 -0.040 0.000 0.874 298 P CB 0.219 31.891 31.700 -0.048 0.000 0.784 299 I N 0.223 120.800 120.570 0.011 0.000 2.546 299 I HA -0.099 4.071 4.170 0.000 0.000 0.255 299 I C 1.971 178.102 176.117 0.022 0.000 1.163 299 I CA 1.365 62.682 61.300 0.028 0.000 1.457 299 I CB -2.090 35.940 38.000 0.050 0.000 1.092 299 I HN -0.003 nan 8.210 nan 0.000 0.434 300 T N 1.089 115.653 114.554 0.017 0.000 2.918 300 T HA -0.186 4.164 4.350 0.000 0.000 0.271 300 T C 1.599 176.304 174.700 0.008 0.000 1.104 300 T CA 1.075 63.185 62.100 0.016 0.000 1.114 300 T CB -0.271 68.603 68.868 0.012 0.000 0.855 300 T HN 0.367 nan 8.240 nan 0.000 0.518 301 K N 1.058 121.459 120.400 0.002 0.000 2.476 301 K HA 0.317 4.637 4.320 0.000 0.000 0.196 301 K C 0.710 177.312 176.600 0.004 0.000 1.025 301 K CA -0.291 55.995 56.287 -0.002 0.000 1.138 301 K CB 0.269 32.761 32.500 -0.013 0.000 0.860 301 K HN 0.203 nan 8.250 nan 0.000 0.515 302 A N 2.266 125.092 122.820 0.011 0.000 2.770 302 A HA 0.019 4.339 4.320 0.000 0.000 0.292 302 A C -0.500 177.092 177.584 0.013 0.000 1.604 302 A CA -0.135 51.911 52.037 0.015 0.000 1.271 302 A CB -0.638 18.375 19.000 0.022 0.000 1.075 302 A HN 0.314 nan 8.150 nan 0.000 0.573 303 E N 1.090 121.296 120.200 0.009 0.000 1.517 303 E HA -0.009 4.341 4.350 0.000 0.000 0.274 303 E C 1.356 177.963 176.600 0.010 0.000 0.503 303 E CA 1.512 57.916 56.400 0.008 0.000 0.958 303 E CB -0.889 28.816 29.700 0.007 0.000 0.809 303 E HN 1.185 nan 8.360 nan 0.000 0.336 304 G N 1.555 110.362 108.800 0.011 0.000 2.436 304 G HA2 -0.239 3.721 3.960 0.000 0.000 0.204 304 G HA3 -0.239 3.721 3.960 0.000 0.000 0.204 304 G C -0.162 174.748 174.900 0.016 0.000 1.026 304 G CA -0.570 44.537 45.100 0.013 0.000 0.658 304 G HN 0.311 nan 8.290 nan 0.000 0.499 305 Q N 1.119 120.930 119.800 0.019 0.000 2.337 305 Q HA 0.471 4.811 4.340 0.000 0.000 0.255 305 Q C -0.287 175.728 176.000 0.025 0.000 0.997 305 Q CA 0.141 55.958 55.803 0.024 0.000 0.925 305 Q CB 1.478 30.232 28.738 0.027 0.000 1.212 305 Q HN 0.585 nan 8.270 nan 0.000 0.436 306 K N 1.340 121.756 120.400 0.026 0.000 2.572 306 K HA 0.423 4.743 4.320 0.000 0.000 0.244 306 K C -0.373 176.247 176.600 0.034 0.000 0.965 306 K CA -0.464 55.839 56.287 0.026 0.000 0.943 306 K CB 0.879 33.391 32.500 0.020 0.000 1.154 306 K HN 0.674 nan 8.250 nan 0.000 0.447 307 G N 4.625 113.450 108.800 0.041 0.000 3.161 307 G HA2 0.073 4.033 3.960 0.000 0.000 0.293 307 G HA3 0.073 4.033 3.960 0.000 0.000 0.293 307 G C 0.403 175.332 174.900 0.048 0.000 0.893 307 G CA -0.432 44.698 45.100 0.051 0.000 1.756 307 G HN 0.796 nan 8.290 nan 0.000 0.549 308 K N 0.935 121.358 120.400 0.038 0.000 2.346 308 K HA -0.259 4.061 4.320 0.000 0.000 0.215 308 K C 0.255 176.880 176.600 0.042 0.000 0.710 308 K CA 1.642 57.949 56.287 0.034 0.000 0.941 308 K CB -0.215 32.303 32.500 0.030 0.000 0.509 308 K HN 0.368 nan 8.250 nan 0.000 0.900 309 N N 1.773 120.502 118.700 0.048 0.000 2.621 309 N HA 0.232 4.972 4.740 0.000 0.000 0.237 309 N C -2.639 172.920 175.510 0.081 0.000 0.997 309 N CA -1.131 51.958 53.050 0.065 0.000 0.918 309 N CB 1.415 39.933 38.487 0.051 0.000 1.122 309 N HN 0.187 nan 8.380 nan 0.000 0.510 310 P HA 0.083 nan 4.420 nan 0.000 0.271 310 P C -0.516 176.858 177.300 0.123 0.000 1.226 310 P CA -0.129 63.052 63.100 0.134 0.000 0.765 310 P CB 0.971 32.791 31.700 0.200 0.000 0.835 311 Q N 1.545 121.278 119.800 -0.111 0.000 2.373 311 Q HA 0.245 4.585 4.340 0.000 0.000 0.255 311 Q C 0.488 176.076 176.000 -0.687 0.000 0.980 311 Q CA -0.313 55.298 55.803 -0.319 0.000 0.882 311 Q CB 0.118 28.664 28.738 -0.320 0.000 1.249 311 Q HN 0.589 nan 8.270 nan 0.000 0.438 312 C N 0.076 118.734 119.300 -1.070 0.000 2.539 312 C HA 0.510 4.970 4.460 0.000 0.000 0.392 312 C C 1.027 175.584 174.990 -0.723 0.000 1.269 312 C CA -0.320 57.820 59.018 -1.463 0.000 2.250 312 C CB 0.458 27.221 27.740 -1.627 0.000 2.584 312 C HN 0.918 nan 8.230 nan 0.000 0.589 313 T N 0.579 114.814 114.554 -0.533 0.000 2.985 313 T HA 0.264 4.614 4.350 0.000 0.000 0.254 313 T C 0.353 174.923 174.700 -0.217 0.000 1.021 313 T CA 0.124 62.023 62.100 -0.336 0.000 0.957 313 T CB -0.028 68.687 68.868 -0.254 0.000 1.047 313 T HN 0.785 nan 8.240 nan 0.000 0.511 314 S N 0.607 116.179 115.700 -0.213 0.000 2.537 314 S HA 0.676 5.146 4.470 0.000 0.000 0.271 314 S C -1.686 172.829 174.600 -0.141 0.000 1.148 314 S CA -0.903 57.208 58.200 -0.149 0.000 0.868 314 S CB 1.768 64.930 63.200 -0.062 0.000 1.115 314 S HN 0.211 nan 8.310 nan 0.000 0.461 315 L N 1.548 122.675 121.223 -0.159 0.000 2.408 315 L HA 0.963 5.303 4.340 0.000 0.000 0.268 315 L C -0.678 176.084 176.870 -0.180 0.000 0.986 315 L CA -0.840 53.873 54.840 -0.211 0.000 0.820 315 L CB 1.953 43.835 42.059 -0.294 0.000 1.303 315 L HN 0.835 nan 8.230 nan 0.000 0.411 316 A N 2.134 124.820 122.820 -0.224 0.000 2.518 316 A HA 0.584 4.904 4.320 0.000 0.000 0.295 316 A C -1.880 175.632 177.584 -0.121 0.000 1.052 316 A CA -0.600 51.382 52.037 -0.091 0.000 0.824 316 A CB 0.501 19.583 19.000 0.137 0.000 1.325 316 A HN 0.625 nan 8.150 nan 0.000 0.394 317 W N 2.859 124.171 121.300 0.020 0.000 2.253 317 W HA 0.519 5.179 4.660 0.000 0.000 0.348 317 W C 0.985 177.500 176.519 -0.007 0.000 1.229 317 W CA -0.224 57.069 57.345 -0.086 0.000 1.335 317 W CB 0.637 30.031 29.460 -0.109 0.000 1.165 317 W HN 0.788 nan 8.180 nan 0.000 0.631 318 N N 0.523 119.350 118.700 0.210 0.000 2.413 318 N HA 0.274 5.014 4.740 0.000 0.000 0.266 318 N C 0.988 176.585 175.510 0.145 0.000 1.238 318 N CA 0.276 53.462 53.050 0.227 0.000 0.972 318 N CB 0.670 39.295 38.487 0.230 0.000 1.210 318 N HN 0.575 nan 8.380 nan 0.000 0.547 319 A N 1.180 124.070 122.820 0.117 0.000 1.887 319 A HA -0.270 4.050 4.320 0.000 0.000 0.225 319 A C 2.375 179.956 177.584 -0.004 0.000 1.464 319 A CA 2.619 54.683 52.037 0.045 0.000 0.717 319 A CB -1.445 17.597 19.000 0.070 0.000 0.848 319 A HN 0.705 nan 8.150 nan 0.000 0.477 320 L N -2.126 119.098 121.223 0.002 0.000 2.012 320 L HA 0.021 4.361 4.340 0.000 0.000 0.210 320 L C 1.975 178.765 176.870 -0.134 0.000 1.073 320 L CA 1.283 56.094 54.840 -0.049 0.000 0.748 320 L CB -0.820 41.226 42.059 -0.021 0.000 0.891 320 L HN 0.885 nan 8.230 nan 0.000 0.431 321 G N -1.220 107.502 108.800 -0.129 0.000 2.147 321 G HA2 -0.158 3.802 3.960 0.000 0.000 0.128 321 G HA3 -0.158 3.802 3.960 0.000 0.000 0.128 321 G C 0.687 175.423 174.900 -0.273 0.000 1.026 321 G CA 0.152 45.065 45.100 -0.311 0.000 0.693 321 G HN 0.258 nan 8.290 nan 0.000 0.499 322 K N -0.044 120.311 120.400 -0.075 0.000 2.108 322 K HA 0.168 4.488 4.320 0.000 0.000 0.204 322 K C 1.191 177.867 176.600 0.127 0.000 1.036 322 K CA 0.499 56.790 56.287 0.006 0.000 0.965 322 K CB 0.151 32.674 32.500 0.037 0.000 0.804 322 K HN 0.318 nan 8.250 nan 0.000 0.454 323 K N 1.284 121.730 120.400 0.077 0.000 2.168 323 K HA 0.257 4.577 4.320 0.000 0.000 0.258 323 K C -0.694 175.846 176.600 -0.100 0.000 1.010 323 K CA -0.388 55.870 56.287 -0.048 0.000 0.929 323 K CB 0.676 33.066 32.500 -0.184 0.000 0.998 323 K HN -0.101 nan 8.250 nan 0.000 0.479 324 L N 2.441 123.490 121.223 -0.289 0.000 2.470 324 L HA 0.461 4.801 4.340 0.000 0.000 0.268 324 L C -1.852 174.738 176.870 -0.468 0.000 0.964 324 L CA -0.437 54.175 54.840 -0.380 0.000 0.839 324 L CB 1.076 43.063 42.059 -0.120 0.000 1.276 324 L HN 0.440 nan 8.230 nan 0.000 0.403 325 F N 3.637 123.542 119.950 -0.075 0.000 2.458 325 F HA 0.883 5.410 4.527 0.000 0.000 0.330 325 F C 0.398 176.157 175.800 -0.068 0.000 1.082 325 F CA -0.593 57.391 58.000 -0.027 0.000 0.995 325 F CB 2.079 41.066 39.000 -0.023 0.000 1.170 325 F HN 0.636 nan 8.300 nan 0.000 0.478 326 A N 1.249 124.220 122.820 0.251 0.000 2.402 326 A HA 0.696 5.016 4.320 0.000 0.000 0.291 326 A C -0.368 177.434 177.584 0.364 0.000 1.051 326 A CA -0.551 51.621 52.037 0.226 0.000 0.716 326 A CB 0.748 19.946 19.000 0.330 0.000 1.223 326 A HN 0.968 nan 8.150 nan 0.000 0.425 327 G N 0.992 109.905 108.800 0.188 0.000 2.372 327 G HA2 0.583 4.543 3.960 0.000 0.000 0.283 327 G HA3 0.583 4.543 3.960 0.000 0.000 0.283 327 G C -0.789 174.216 174.900 0.176 0.000 1.177 327 G CA -0.113 45.108 45.100 0.202 0.000 0.842 327 G HN 0.379 nan 8.290 nan 0.000 0.503 328 F N -0.404 119.519 119.950 -0.044 0.000 2.631 328 F HA 0.451 4.978 4.527 0.000 0.000 0.350 328 F C 1.919 177.646 175.800 -0.121 0.000 1.080 328 F CA -0.845 57.097 58.000 -0.097 0.000 1.026 328 F CB 1.046 40.015 39.000 -0.051 0.000 1.347 328 F HN 0.448 nan 8.300 nan 0.000 0.501 329 T N 0.045 114.579 114.554 -0.032 0.000 2.607 329 T HA -0.216 4.134 4.350 0.000 0.000 0.267 329 T C 1.060 175.883 174.700 0.205 0.000 1.049 329 T CA 2.142 64.184 62.100 -0.097 0.000 1.162 329 T CB -0.578 68.261 68.868 -0.048 0.000 0.863 329 T HN 0.666 nan 8.240 nan 0.000 0.424 330 D N 1.040 121.556 120.400 0.192 0.000 2.420 330 D HA 0.163 4.803 4.640 0.000 0.000 0.233 330 D C 1.173 177.585 176.300 0.186 0.000 1.017 330 D CA 0.685 54.793 54.000 0.179 0.000 0.951 330 D CB -1.170 39.710 40.800 0.134 0.000 0.877 330 D HN 0.541 nan 8.370 nan 0.000 0.528 331 G N -0.899 108.029 108.800 0.214 0.000 2.298 331 G HA2 -0.144 3.816 3.960 0.000 0.000 0.287 331 G HA3 -0.144 3.816 3.960 0.000 0.000 0.287 331 G C -0.212 174.840 174.900 0.252 0.000 1.075 331 G CA 0.154 45.392 45.100 0.231 0.000 0.960 331 G HN 0.463 nan 8.290 nan 0.000 0.502 332 V N 1.011 121.054 119.914 0.216 0.000 2.623 332 V HA 0.528 4.648 4.120 0.000 0.000 0.304 332 V C 0.442 176.617 176.094 0.134 0.000 1.054 332 V CA -0.952 61.448 62.300 0.166 0.000 0.882 332 V CB 1.900 33.783 31.823 0.101 0.000 1.002 332 V HN 0.381 nan 8.190 nan 0.000 0.424 333 I N 4.876 125.491 120.570 0.075 0.000 2.365 333 I HA 0.523 4.693 4.170 0.000 0.000 0.291 333 I C 0.348 176.498 176.117 0.055 0.000 1.004 333 I CA -0.376 60.950 61.300 0.044 0.000 1.311 333 I CB 0.872 38.775 38.000 -0.161 0.000 1.401 333 I HN 0.454 nan 8.210 nan 0.000 0.491 334 R N 3.732 124.315 120.500 0.137 0.000 2.589 334 R HA 0.570 4.910 4.340 0.000 0.000 0.293 334 R C -0.867 175.647 176.300 0.357 0.000 0.963 334 R CA -0.756 55.454 56.100 0.183 0.000 0.905 334 R CB 2.034 32.463 30.300 0.215 0.000 1.144 334 R HN 0.506 nan 8.270 nan 0.000 0.459 335 T N 3.224 117.841 114.554 0.105 0.000 2.758 335 T HA 0.474 4.824 4.350 0.000 0.000 0.285 335 T C -0.941 173.612 174.700 -0.246 0.000 0.981 335 T CA -0.314 61.779 62.100 -0.011 0.000 0.965 335 T CB 0.322 68.911 68.868 -0.464 0.000 0.927 335 T HN 0.209 nan 8.240 nan 0.000 0.448 336 F N 2.221 122.061 119.950 -0.183 0.000 2.493 336 F HA 0.543 5.070 4.527 0.000 0.000 0.329 336 F C 0.764 176.558 175.800 -0.010 0.000 1.126 336 F CA -1.078 56.841 58.000 -0.135 0.000 0.937 336 F CB 1.737 40.682 39.000 -0.092 0.000 1.146 336 F HN 0.527 nan 8.300 nan 0.000 0.442 337 S N 1.738 117.451 115.700 0.022 0.000 2.638 337 S HA 0.849 5.319 4.470 0.000 0.000 0.298 337 S C -1.182 173.471 174.600 0.087 0.000 1.111 337 S CA -0.669 57.637 58.200 0.177 0.000 1.027 337 S CB 1.678 64.901 63.200 0.038 0.000 1.064 337 S HN 0.250 nan 8.310 nan 0.000 0.525 338 F N 0.180 120.208 119.950 0.130 0.000 2.532 338 F HA 0.549 5.076 4.527 0.000 0.000 0.321 338 F C 0.380 176.256 175.800 0.127 0.000 1.089 338 F CA -0.918 57.184 58.000 0.171 0.000 0.926 338 F CB 1.891 41.079 39.000 0.314 0.000 1.168 338 F HN 0.649 nan 8.300 nan 0.000 0.459 339 E N 0.591 120.928 120.200 0.228 0.000 2.171 339 E HA 0.452 4.802 4.350 0.000 0.000 0.271 339 E C -1.069 175.636 176.600 0.175 0.000 0.916 339 E CA -0.607 55.886 56.400 0.155 0.000 0.774 339 E CB 1.668 31.409 29.700 0.069 0.000 1.128 339 E HN 0.483 nan 8.360 nan 0.000 0.403 340 T N 2.322 116.972 114.554 0.160 0.000 3.029 340 T HA 0.235 4.585 4.350 0.000 0.000 0.346 340 T C -0.689 174.063 174.700 0.087 0.000 1.211 340 T CA -0.633 61.556 62.100 0.149 0.000 1.009 340 T CB 0.139 69.113 68.868 0.177 0.000 1.084 340 T HN 0.370 nan 8.240 nan 0.000 0.536 341 S N 1.627 117.363 115.700 0.061 0.000 2.530 341 S HA 0.753 5.223 4.470 0.000 0.000 0.322 341 S C -0.101 174.513 174.600 0.024 0.000 1.085 341 S CA -1.022 57.200 58.200 0.037 0.000 1.096 341 S CB 1.513 64.728 63.200 0.025 0.000 0.988 341 S HN 0.690 nan 8.310 nan 0.000 0.466 342 A N 4.248 127.082 122.820 0.023 0.000 2.276 342 A HA 0.571 4.891 4.320 0.000 0.000 0.300 342 A C 0.261 177.848 177.584 0.006 0.000 1.235 342 A CA -0.761 51.285 52.037 0.014 0.000 0.867 342 A CB 0.104 19.116 19.000 0.019 0.000 1.137 342 A HN 0.853 nan 8.150 nan 0.000 0.527 343 N N 0.000 118.699 118.700 -0.001 0.000 1.763 343 N HA 0.000 4.740 4.740 0.000 0.000 0.220 343 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 343 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 343 N HN 0.000 nan 8.380 nan 0.000 0.667