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 1g3l_1_C DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 3 R N 3.369 123.883 120.500 0.024 0.000 2.312 3 R HA 0.432 4.772 4.340 0.000 0.000 0.311 3 R C -0.630 175.684 176.300 0.024 0.000 1.004 3 R CA -0.612 55.511 56.100 0.040 0.000 0.902 3 R CB 0.836 31.189 30.300 0.088 0.000 1.073 3 R HN 0.577 nan 8.270 nan 0.000 0.457 4 K N 1.292 121.700 120.400 0.014 0.000 2.098 4 K HA 0.464 4.784 4.320 0.000 0.000 0.258 4 K C -0.198 176.484 176.600 0.136 0.000 0.973 4 K CA -0.725 55.583 56.287 0.035 0.000 0.898 4 K CB 1.972 34.382 32.500 -0.150 0.000 1.057 4 K HN 0.708 nan 8.250 nan 0.000 0.447 5 G N 1.226 110.151 108.800 0.208 0.000 2.481 5 G HA2 0.677 4.637 3.960 0.000 0.000 0.315 5 G HA3 0.677 4.637 3.960 0.000 0.000 0.315 5 G C -0.946 174.029 174.900 0.124 0.000 1.231 5 G CA -0.693 44.490 45.100 0.137 0.000 0.968 5 G HN 0.448 nan 8.290 nan 0.000 0.482 6 I N 0.595 121.182 120.570 0.028 0.000 2.509 6 I HA 0.426 4.596 4.170 0.000 0.000 0.293 6 I C -0.653 175.427 176.117 -0.062 0.000 1.020 6 I CA -0.753 60.494 61.300 -0.089 0.000 1.088 6 I CB 2.452 40.361 38.000 -0.152 0.000 1.267 6 I HN 0.175 nan 8.210 nan 0.000 0.430 7 I N 6.132 126.645 120.570 -0.095 0.000 2.362 7 I HA 0.258 4.428 4.170 0.000 0.000 0.289 7 I C -0.738 175.330 176.117 -0.081 0.000 0.994 7 I CA -0.712 60.566 61.300 -0.036 0.000 1.158 7 I CB 1.919 39.914 38.000 -0.009 0.000 1.315 7 I HN 0.323 nan 8.210 nan 0.000 0.451 8 L N 7.527 128.734 121.223 -0.028 0.000 2.288 8 L HA 0.559 4.899 4.340 0.000 0.000 0.283 8 L C 0.363 177.218 176.870 -0.025 0.000 1.072 8 L CA 0.224 55.035 54.840 -0.047 0.000 0.862 8 L CB 0.738 42.793 42.059 -0.006 0.000 1.245 8 L HN 0.690 nan 8.230 nan 0.000 0.432 9 A N 3.913 126.668 122.820 -0.108 0.000 3.154 9 A HA 0.736 5.056 4.320 0.000 0.000 0.310 9 A C 0.543 178.076 177.584 -0.084 0.000 1.093 9 A CA 0.153 52.135 52.037 -0.091 0.000 1.006 9 A CB -0.371 18.491 19.000 -0.229 0.000 1.084 9 A HN 0.762 nan 8.150 nan 0.000 0.549 10 G N -0.364 108.422 108.800 -0.023 0.000 3.310 10 G HA2 0.712 4.672 3.960 0.000 0.000 0.176 10 G HA3 0.712 4.672 3.960 0.000 0.000 0.176 10 G C 0.585 175.518 174.900 0.055 0.000 1.307 10 G CA -0.207 44.902 45.100 0.014 0.000 0.935 10 G HN 1.826 nan 8.290 nan 0.000 0.628 11 G N -1.346 107.480 108.800 0.044 0.000 2.690 11 G HA2 0.332 4.292 3.960 0.000 0.000 0.686 11 G HA3 0.332 4.292 3.960 0.000 0.000 0.686 11 G C 0.343 175.273 174.900 0.050 0.000 1.277 11 G CA 0.581 45.708 45.100 0.045 0.000 0.799 11 G HN 1.812 nan 8.290 nan 0.000 0.613 12 S N -0.077 115.641 115.700 0.030 0.000 2.401 12 S HA 0.739 5.209 4.470 0.000 0.000 0.249 12 S C 1.344 175.960 174.600 0.027 0.000 1.237 12 S CA 0.635 58.852 58.200 0.027 0.000 1.000 12 S CB 1.530 64.716 63.200 -0.022 0.000 1.013 12 S HN 2.527 nan 8.310 nan 0.000 0.494 13 G N -1.172 107.615 108.800 -0.022 0.000 5.364 13 G HA2 0.281 4.241 3.960 0.000 0.000 0.220 13 G HA3 0.281 4.241 3.960 0.000 0.000 0.220 13 G C 0.522 175.256 174.900 -0.277 0.000 0.838 13 G CA 0.271 45.351 45.100 -0.032 0.000 0.727 13 G HN 0.626 nan 8.290 nan 0.000 0.303 14 T N 0.497 114.807 114.554 -0.407 0.000 2.685 14 T HA -0.227 4.123 4.350 0.000 0.000 0.268 14 T C 2.234 176.653 174.700 -0.469 0.000 1.034 14 T CA 1.530 63.209 62.100 -0.702 0.000 1.149 14 T CB 0.001 68.662 68.868 -0.345 0.000 0.860 14 T HN 0.392 nan 8.240 nan 0.000 0.449 15 R N 0.769 121.124 120.500 -0.242 0.000 2.326 15 R HA -0.118 4.222 4.340 0.000 0.000 0.216 15 R C 2.200 178.423 176.300 -0.129 0.000 1.064 15 R CA 1.829 57.831 56.100 -0.163 0.000 0.827 15 R CB -0.840 29.372 30.300 -0.146 0.000 0.809 15 R HN 0.353 nan 8.270 nan 0.000 0.430 16 L N 0.854 122.004 121.223 -0.121 0.000 2.661 16 L HA -0.141 4.199 4.340 0.000 0.000 0.236 16 L C 0.630 177.645 176.870 0.241 0.000 1.176 16 L CA 0.247 55.051 54.840 -0.059 0.000 0.836 16 L CB -1.099 40.955 42.059 -0.009 0.000 0.960 16 L HN 0.383 nan 8.230 nan 0.000 0.455 17 H N 1.258 120.352 119.070 0.041 0.000 3.058 17 H HA -0.043 4.514 4.556 0.000 0.000 0.347 17 H C -1.191 174.201 175.328 0.107 0.000 1.087 17 H CA -1.051 55.036 56.048 0.065 0.000 1.375 17 H CB 0.488 30.273 29.762 0.037 0.000 1.312 17 H HN 0.017 nan 8.280 nan 0.000 0.607 18 P HA 0.051 nan 4.420 nan 0.000 0.261 18 P C 0.986 178.283 177.300 -0.005 0.000 1.268 18 P CA 0.534 63.647 63.100 0.021 0.000 0.833 18 P CB 0.178 31.875 31.700 -0.005 0.000 1.231 19 A N 1.229 124.102 122.820 0.088 0.000 1.948 19 A HA -0.159 4.162 4.320 0.000 0.000 0.220 19 A C 1.823 179.433 177.584 0.045 0.000 1.177 19 A CA 2.403 54.477 52.037 0.062 0.000 0.636 19 A CB -1.795 17.277 19.000 0.120 0.000 0.815 19 A HN 0.378 nan 8.150 nan 0.000 0.449 20 T N -2.697 111.908 114.554 0.085 0.000 3.264 20 T HA 0.531 4.881 4.350 0.000 0.000 0.257 20 T C 0.946 175.605 174.700 -0.069 0.000 0.976 20 T CA -0.111 62.030 62.100 0.069 0.000 0.908 20 T CB 0.015 69.000 68.868 0.194 0.000 1.082 20 T HN 0.255 nan 8.240 nan 0.000 0.567 21 L N -0.088 120.997 121.223 -0.230 0.000 2.375 21 L HA 0.355 4.695 4.340 0.000 0.000 0.215 21 L C 2.654 179.442 176.870 -0.136 0.000 1.108 21 L CA 0.578 55.219 54.840 -0.332 0.000 0.830 21 L CB -0.137 41.696 42.059 -0.376 0.000 0.959 21 L HN 0.473 nan 8.230 nan 0.000 0.457 22 A N -0.774 121.994 122.820 -0.087 0.000 2.195 22 A HA 0.284 4.604 4.320 0.000 0.000 0.210 22 A C 0.463 178.024 177.584 -0.037 0.000 1.165 22 A CA 0.347 52.351 52.037 -0.056 0.000 0.806 22 A CB 0.241 19.211 19.000 -0.050 0.000 0.847 22 A HN 0.242 nan 8.150 nan 0.000 0.482 23 I N -1.547 119.008 120.570 -0.024 0.000 2.739 23 I HA 0.177 4.347 4.170 0.000 0.000 0.288 23 I C -0.736 175.393 176.117 0.020 0.000 1.582 23 I CA -0.034 61.257 61.300 -0.016 0.000 1.035 23 I CB 1.587 39.561 38.000 -0.043 0.000 1.432 23 I HN -0.064 nan 8.210 nan 0.000 0.444 24 S N 5.769 121.498 115.700 0.048 0.000 2.558 24 S HA 0.023 4.493 4.470 0.000 0.000 0.287 24 S C 1.257 175.911 174.600 0.090 0.000 1.321 24 S CA 0.252 58.520 58.200 0.113 0.000 1.048 24 S CB 0.697 64.033 63.200 0.227 0.000 0.844 24 S HN 0.745 nan 8.310 nan 0.000 0.512 25 K N 1.604 122.074 120.400 0.118 0.000 2.113 25 K HA -0.234 4.087 4.320 0.000 0.000 0.208 25 K C 1.458 178.124 176.600 0.110 0.000 1.047 25 K CA 1.659 58.007 56.287 0.101 0.000 0.928 25 K CB -0.127 32.434 32.500 0.102 0.000 0.716 25 K HN 0.516 nan 8.250 nan 0.000 0.446 26 Q N 0.318 120.228 119.800 0.183 0.000 2.436 26 Q HA 0.027 4.368 4.340 0.000 0.000 0.209 26 Q C 1.472 177.567 176.000 0.158 0.000 0.965 26 Q CA 0.701 56.647 55.803 0.238 0.000 0.910 26 Q CB 0.174 29.157 28.738 0.409 0.000 0.980 26 Q HN 0.344 nan 8.270 nan 0.000 0.491 27 L N -0.373 120.853 121.223 0.005 0.000 2.592 27 L HA 0.185 4.526 4.340 0.000 0.000 0.227 27 L C 0.104 176.934 176.870 -0.066 0.000 1.127 27 L CA -0.190 54.576 54.840 -0.123 0.000 0.884 27 L CB 0.091 41.974 42.059 -0.294 0.000 1.065 27 L HN 0.151 nan 8.230 nan 0.000 0.457 28 L N 0.791 122.008 121.223 -0.010 0.000 2.418 28 L HA 0.294 4.634 4.340 0.000 0.000 0.265 28 L C -2.155 174.716 176.870 0.002 0.000 1.143 28 L CA -1.918 52.917 54.840 -0.009 0.000 0.809 28 L CB 0.396 42.464 42.059 0.014 0.000 1.124 28 L HN -0.207 nan 8.230 nan 0.000 0.456 29 P HA 0.126 nan 4.420 nan 0.000 0.279 29 P C -0.859 176.469 177.300 0.046 0.000 1.239 29 P CA -0.310 62.788 63.100 -0.003 0.000 0.789 29 P CB 1.067 32.741 31.700 -0.044 0.000 0.933 30 V N 5.788 125.767 119.914 0.109 0.000 2.288 30 V HA 0.142 4.262 4.120 0.000 0.000 0.266 30 V C 0.555 176.781 176.094 0.221 0.000 1.048 30 V CA 0.178 62.530 62.300 0.086 0.000 0.842 30 V CB -1.002 30.758 31.823 -0.106 0.000 1.064 30 V HN 0.684 nan 8.190 nan 0.000 0.472 31 Y N 4.596 124.909 120.300 0.022 0.000 2.783 31 Y HA -0.421 4.129 4.550 0.000 0.000 0.474 31 Y C 1.335 177.249 175.900 0.023 0.000 1.132 31 Y CA 2.445 60.560 58.100 0.025 0.000 2.790 31 Y CB -1.003 37.481 38.460 0.039 0.000 1.128 31 Y HN 0.742 nan 8.280 nan 0.000 0.608 32 D N 1.272 121.546 120.400 -0.211 0.000 2.503 32 D HA 0.234 4.874 4.640 0.000 0.000 0.218 32 D C -0.090 176.097 176.300 -0.190 0.000 1.183 32 D CA 0.554 54.327 54.000 -0.379 0.000 0.827 32 D CB 0.180 40.680 40.800 -0.501 0.000 1.034 32 D HN 0.715 nan 8.370 nan 0.000 0.510 33 K N -1.119 119.222 120.400 -0.098 0.000 2.575 33 K HA 0.537 4.857 4.320 0.000 0.000 0.279 33 K C -3.461 173.010 176.600 -0.214 0.000 0.969 33 K CA -1.876 54.246 56.287 -0.275 0.000 0.868 33 K CB 1.382 33.699 32.500 -0.305 0.000 1.457 33 K HN -0.355 nan 8.250 nan 0.000 0.426 34 P HA -0.024 nan 4.420 nan 0.000 0.266 34 P C 0.602 177.941 177.300 0.064 0.000 1.195 34 P CA -0.214 62.753 63.100 -0.221 0.000 0.768 34 P CB 0.480 31.979 31.700 -0.335 0.000 0.838 35 M N 3.618 123.330 119.600 0.186 0.000 2.082 35 M HA -0.194 4.286 4.480 0.000 0.000 0.258 35 M C 1.743 178.315 176.300 0.454 0.000 1.069 35 M CA 1.955 57.456 55.300 0.334 0.000 1.102 35 M CB -0.500 32.211 32.600 0.185 0.000 1.336 35 M HN 0.318 nan 8.290 nan 0.000 0.404 36 I N -0.121 120.679 120.570 0.383 0.000 2.530 36 I HA -0.326 3.844 4.170 0.000 0.000 0.257 36 I C 1.552 177.963 176.117 0.490 0.000 1.179 36 I CA 1.244 62.805 61.300 0.435 0.000 1.440 36 I CB -0.203 38.095 38.000 0.496 0.000 1.087 36 I HN 0.312 nan 8.210 nan 0.000 0.440 37 Y N 0.338 120.768 120.300 0.217 0.000 2.207 37 Y HA -0.287 4.263 4.550 0.000 0.000 0.287 37 Y C 2.213 178.132 175.900 0.031 0.000 1.156 37 Y CA 1.507 59.649 58.100 0.071 0.000 1.182 37 Y CB -1.318 37.062 38.460 -0.133 0.000 0.979 37 Y HN 0.255 nan 8.280 nan 0.000 0.521 38 Y N 0.011 120.522 120.300 0.350 0.000 2.036 38 Y HA -0.204 4.346 4.550 0.000 0.000 0.273 38 Y C 0.069 176.138 175.900 0.282 0.000 1.135 38 Y CA 1.819 60.090 58.100 0.286 0.000 1.106 38 Y CB -2.234 36.367 38.460 0.234 0.000 0.976 38 Y HN 0.068 nan 8.280 nan 0.000 0.483 39 P HA -0.188 nan 4.420 nan 0.000 0.218 39 P C 1.825 179.286 177.300 0.267 0.000 1.148 39 P CA 1.320 64.629 63.100 0.349 0.000 0.822 39 P CB -0.083 31.801 31.700 0.307 0.000 0.784 40 L N 1.266 122.639 121.223 0.251 0.000 2.012 40 L HA -0.162 4.178 4.340 0.000 0.000 0.210 40 L C 2.572 179.546 176.870 0.174 0.000 1.073 40 L CA 2.674 57.632 54.840 0.196 0.000 0.748 40 L CB -1.668 40.503 42.059 0.187 0.000 0.891 40 L HN 0.042 nan 8.230 nan 0.000 0.431 41 S N -2.779 113.020 115.700 0.164 0.000 2.423 41 S HA -0.168 4.302 4.470 0.000 0.000 0.231 41 S C 1.826 176.545 174.600 0.198 0.000 1.014 41 S CA 1.417 59.705 58.200 0.146 0.000 0.965 41 S CB -1.004 62.270 63.200 0.124 0.000 0.785 41 S HN 0.554 nan 8.310 nan 0.000 0.495 42 T N 3.024 117.728 114.554 0.249 0.000 2.737 42 T HA 0.133 4.483 4.350 0.000 0.000 0.265 42 T C 1.710 176.480 174.700 0.117 0.000 1.038 42 T CA 1.495 63.737 62.100 0.237 0.000 1.144 42 T CB -0.488 68.561 68.868 0.301 0.000 0.866 42 T HN 0.343 nan 8.240 nan 0.000 0.434 43 L N 0.338 121.634 121.223 0.121 0.000 2.017 43 L HA -0.114 4.226 4.340 0.000 0.000 0.208 43 L C 2.729 179.697 176.870 0.162 0.000 1.073 43 L CA 1.389 56.286 54.840 0.096 0.000 0.745 43 L CB -0.651 41.462 42.059 0.090 0.000 0.894 43 L HN 0.299 nan 8.230 nan 0.000 0.432 44 M N -0.329 119.399 119.600 0.213 0.000 2.089 44 M HA -0.288 4.192 4.480 0.000 0.000 0.257 44 M C 2.310 178.739 176.300 0.215 0.000 1.071 44 M CA 1.944 57.434 55.300 0.316 0.000 1.096 44 M CB -0.564 32.193 32.600 0.261 0.000 1.330 44 M HN 0.222 nan 8.290 nan 0.000 0.403 45 L N -0.426 120.875 121.223 0.131 0.000 2.191 45 L HA -0.132 4.208 4.340 0.000 0.000 0.212 45 L C 2.507 179.387 176.870 0.017 0.000 1.103 45 L CA 0.700 55.611 54.840 0.118 0.000 0.769 45 L CB -0.681 41.455 42.059 0.129 0.000 0.908 45 L HN 0.309 nan 8.230 nan 0.000 0.438 46 A N -0.433 122.404 122.820 0.029 0.000 2.235 46 A HA 0.224 4.544 4.320 0.000 0.000 0.208 46 A C 1.780 179.422 177.584 0.097 0.000 1.172 46 A CA 0.798 52.850 52.037 0.025 0.000 0.786 46 A CB -0.538 18.538 19.000 0.126 0.000 0.804 46 A HN 0.526 nan 8.150 nan 0.000 0.479 47 G N -1.146 107.775 108.800 0.202 0.000 2.143 47 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 47 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 47 G C 0.059 175.153 174.900 0.323 0.000 0.981 47 G CA 0.249 45.550 45.100 0.335 0.000 0.665 47 G HN 0.477 nan 8.290 nan 0.000 0.528 48 I N 0.019 120.747 120.570 0.262 0.000 2.365 48 I HA 0.417 4.587 4.170 0.000 0.000 0.291 48 I C 1.474 177.629 176.117 0.063 0.000 1.004 48 I CA -0.654 60.723 61.300 0.130 0.000 1.311 48 I CB 1.313 39.376 38.000 0.104 0.000 1.401 48 I HN 0.063 nan 8.210 nan 0.000 0.491 49 R N 3.085 123.512 120.500 -0.120 0.000 2.369 49 R HA 0.161 4.501 4.340 0.000 0.000 0.210 49 R C 0.157 176.392 176.300 -0.108 0.000 0.881 49 R CA -0.052 55.882 56.100 -0.277 0.000 1.031 49 R CB 0.622 30.566 30.300 -0.594 0.000 1.184 49 R HN 0.550 nan 8.270 nan 0.000 0.581 50 E N 1.741 121.922 120.200 -0.030 0.000 2.113 50 E HA 0.390 4.740 4.350 0.000 0.000 0.273 50 E C -1.127 175.591 176.600 0.196 0.000 0.924 50 E CA -0.248 56.188 56.400 0.061 0.000 0.764 50 E CB 0.797 30.516 29.700 0.031 0.000 1.104 50 E HN 0.046 nan 8.360 nan 0.000 0.406 51 I N 4.590 125.241 120.570 0.135 0.000 2.619 51 I HA 0.254 4.424 4.170 0.000 0.000 0.292 51 I C -1.279 174.658 176.117 -0.301 0.000 1.100 51 I CA -1.170 60.142 61.300 0.020 0.000 1.043 51 I CB 1.906 39.896 38.000 -0.016 0.000 1.239 51 I HN 0.456 nan 8.210 nan 0.000 0.420 52 L N 7.479 128.342 121.223 -0.600 0.000 2.280 52 L HA 0.581 4.921 4.340 0.000 0.000 0.287 52 L C -0.917 175.631 176.870 -0.535 0.000 1.023 52 L CA 0.054 54.367 54.840 -0.878 0.000 0.819 52 L CB 0.911 42.051 42.059 -1.532 0.000 1.212 52 L HN 0.402 nan 8.230 nan 0.000 0.420 53 I N 6.627 126.870 120.570 -0.546 0.000 2.304 53 I HA 0.335 4.506 4.170 0.000 0.000 0.291 53 I C -0.248 175.695 176.117 -0.290 0.000 1.018 53 I CA -0.059 61.010 61.300 -0.385 0.000 1.260 53 I CB 0.827 38.608 38.000 -0.366 0.000 1.390 53 I HN 0.524 nan 8.210 nan 0.000 0.475 54 I N 6.068 126.480 120.570 -0.263 0.000 2.412 54 I HA 0.476 4.646 4.170 0.000 0.000 0.296 54 I C 0.252 176.232 176.117 -0.228 0.000 0.987 54 I CA 0.028 61.207 61.300 -0.202 0.000 1.180 54 I CB 1.829 39.721 38.000 -0.178 0.000 1.340 54 I HN 0.677 nan 8.210 nan 0.000 0.455 55 S N 3.143 118.742 115.700 -0.168 0.000 2.757 55 S HA 0.448 4.919 4.470 0.000 0.000 0.285 55 S C -0.422 174.158 174.600 -0.033 0.000 1.196 55 S CA -0.574 57.529 58.200 -0.161 0.000 0.856 55 S CB 1.337 64.308 63.200 -0.382 0.000 1.212 55 S HN 0.674 nan 8.310 nan 0.000 0.516 56 T N -0.131 114.443 114.554 0.033 0.000 2.898 56 T HA 0.444 4.794 4.350 0.000 0.000 0.301 56 T C -1.933 172.802 174.700 0.057 0.000 1.049 56 T CA -0.875 61.256 62.100 0.051 0.000 1.095 56 T CB 0.188 69.101 68.868 0.075 0.000 0.976 56 T HN 0.383 nan 8.240 nan 0.000 0.539 57 P HA -0.142 nan 4.420 nan 0.000 0.217 57 P C 1.560 178.888 177.300 0.045 0.000 1.148 57 P CA 1.099 64.221 63.100 0.036 0.000 0.828 57 P CB 0.055 31.770 31.700 0.026 0.000 0.783 58 Q N -0.802 119.031 119.800 0.055 0.000 2.245 58 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 58 Q C 0.715 176.758 176.000 0.073 0.000 0.955 58 Q CA 1.095 56.929 55.803 0.052 0.000 0.870 58 Q CB -0.106 28.660 28.738 0.047 0.000 0.945 58 Q HN 0.126 nan 8.270 nan 0.000 0.461 59 D N -0.685 119.792 120.400 0.128 0.000 2.398 59 D HA 0.045 4.686 4.640 0.000 0.000 0.210 59 D C 1.190 177.683 176.300 0.322 0.000 1.094 59 D CA 0.173 54.293 54.000 0.201 0.000 0.839 59 D CB 0.426 41.398 40.800 0.287 0.000 0.963 59 D HN 0.103 nan 8.370 nan 0.000 0.506 60 T N 1.544 116.228 114.554 0.217 0.000 2.607 60 T HA -0.129 4.221 4.350 0.000 0.000 0.267 60 T C -0.898 173.846 174.700 0.074 0.000 1.049 60 T CA 1.442 63.646 62.100 0.173 0.000 1.162 60 T CB -0.713 68.190 68.868 0.058 0.000 0.863 60 T HN 0.147 nan 8.240 nan 0.000 0.424 61 P HA -0.132 nan 4.420 nan 0.000 0.217 61 P C 1.642 178.911 177.300 -0.053 0.000 1.158 61 P CA 1.330 64.397 63.100 -0.055 0.000 0.887 61 P CB -0.047 31.634 31.700 -0.033 0.000 0.792 62 R N -1.709 118.778 120.500 -0.021 0.000 2.081 62 R HA -0.060 4.280 4.340 0.000 0.000 0.235 62 R C 2.389 178.620 176.300 -0.116 0.000 1.131 62 R CA 1.268 57.313 56.100 -0.091 0.000 0.960 62 R CB -1.472 28.743 30.300 -0.142 0.000 0.856 62 R HN 0.287 nan 8.270 nan 0.000 0.436 63 F N 1.738 121.681 119.950 -0.013 0.000 2.095 63 F HA -0.234 4.294 4.527 0.000 0.000 0.298 63 F C 2.775 178.564 175.800 -0.017 0.000 1.104 63 F CA 1.603 59.633 58.000 0.051 0.000 1.232 63 F CB -0.410 38.679 39.000 0.149 0.000 0.987 63 F HN 0.091 nan 8.300 nan 0.000 0.475 64 Q N -0.357 119.383 119.800 -0.100 0.000 2.124 64 Q HA -0.292 4.048 4.340 0.000 0.000 0.202 64 Q C 2.253 178.174 176.000 -0.131 0.000 0.977 64 Q CA 1.677 57.276 55.803 -0.341 0.000 0.850 64 Q CB -0.398 28.004 28.738 -0.560 0.000 0.901 64 Q HN 0.538 nan 8.270 nan 0.000 0.429 65 Q N 0.561 120.303 119.800 -0.097 0.000 2.096 65 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 65 Q C 2.077 178.056 176.000 -0.036 0.000 0.982 65 Q CA 1.310 57.072 55.803 -0.068 0.000 0.850 65 Q CB -0.059 28.641 28.738 -0.064 0.000 0.901 65 Q HN 0.335 nan 8.270 nan 0.000 0.422 66 L N -0.144 121.074 121.223 -0.008 0.000 2.044 66 L HA -0.064 4.277 4.340 0.000 0.000 0.205 66 L C 1.739 178.657 176.870 0.079 0.000 1.075 66 L CA 1.679 56.549 54.840 0.049 0.000 0.747 66 L CB -0.086 42.011 42.059 0.063 0.000 0.903 66 L HN 0.302 nan 8.230 nan 0.000 0.435 67 L N -1.112 120.164 121.223 0.089 0.000 2.556 67 L HA 0.427 4.767 4.340 0.000 0.000 0.226 67 L C 1.396 178.193 176.870 -0.122 0.000 1.089 67 L CA 0.138 54.976 54.840 -0.004 0.000 0.864 67 L CB -0.799 41.368 42.059 0.179 0.000 1.067 67 L HN 0.453 nan 8.230 nan 0.000 0.477 68 G N 2.215 110.993 108.800 -0.036 0.000 2.601 68 G HA2 -0.384 3.576 3.960 0.000 0.000 0.261 68 G HA3 -0.384 3.576 3.960 0.000 0.000 0.261 68 G C 0.226 175.148 174.900 0.037 0.000 1.289 68 G CA 0.409 45.475 45.100 -0.056 0.000 0.920 68 G HN 0.504 nan 8.290 nan 0.000 0.571 69 D N 0.039 120.435 120.400 -0.007 0.000 2.340 69 D HA 0.367 5.007 4.640 0.000 0.000 0.220 69 D C 1.894 178.180 176.300 -0.024 0.000 1.039 69 D CA 1.500 55.523 54.000 0.039 0.000 0.866 69 D CB -0.170 40.643 40.800 0.023 0.000 0.913 69 D HN 2.184 nan 8.370 nan 0.000 0.523 70 G N 0.319 109.046 108.800 -0.123 0.000 2.284 70 G HA2 -0.402 3.558 3.960 0.000 0.000 0.230 70 G HA3 -0.402 3.558 3.960 0.000 0.000 0.230 70 G C 1.426 176.271 174.900 -0.091 0.000 1.021 70 G CA 0.877 45.894 45.100 -0.138 0.000 0.619 70 G HN 0.652 nan 8.290 nan 0.000 0.510 71 S N 1.145 116.808 115.700 -0.061 0.000 2.407 71 S HA -0.238 4.232 4.470 0.000 0.000 0.235 71 S C 1.881 176.492 174.600 0.018 0.000 1.036 71 S CA 1.905 60.098 58.200 -0.011 0.000 1.013 71 S CB -0.455 62.737 63.200 -0.012 0.000 0.820 71 S HN 0.561 nan 8.310 nan 0.000 0.476 72 N N 0.309 118.969 118.700 -0.068 0.000 2.381 72 N HA -0.036 4.704 4.740 0.000 0.000 0.182 72 N C 0.231 175.911 175.510 0.285 0.000 1.025 72 N CA 1.016 54.076 53.050 0.016 0.000 0.888 72 N CB -0.296 38.123 38.487 -0.113 0.000 0.965 72 N HN 0.656 nan 8.380 nan 0.000 0.438 73 W N 0.049 121.406 121.300 0.095 0.000 3.067 73 W HA 0.467 5.128 4.660 0.001 0.000 0.417 73 W C 1.077 177.707 176.519 0.184 0.000 1.029 73 W CA -0.539 56.885 57.345 0.132 0.000 1.992 73 W CB -0.867 28.661 29.460 0.113 0.000 1.122 73 W HN 0.040 nan 8.180 nan 0.000 0.681 74 G N 0.929 109.921 108.800 0.319 0.000 2.153 74 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 74 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 74 G C -0.008 174.929 174.900 0.061 0.000 0.994 74 G CA 0.340 45.568 45.100 0.213 0.000 0.698 74 G HN 0.218 nan 8.290 nan 0.000 0.521 75 L N -0.757 120.522 121.223 0.093 0.000 2.304 75 L HA 0.749 5.089 4.340 0.000 0.000 0.268 75 L C -0.344 176.516 176.870 -0.017 0.000 1.010 75 L CA -1.091 53.758 54.840 0.015 0.000 0.813 75 L CB 1.585 43.711 42.059 0.113 0.000 1.315 75 L HN 0.063 nan 8.230 nan 0.000 0.445 76 D N 1.595 121.977 120.400 -0.030 0.000 2.408 76 D HA 0.412 5.052 4.640 0.000 0.000 0.261 76 D C -1.074 175.217 176.300 -0.015 0.000 1.190 76 D CA -0.219 53.772 54.000 -0.015 0.000 0.910 76 D CB 0.546 41.339 40.800 -0.011 0.000 1.097 76 D HN 0.273 nan 8.370 nan 0.000 0.522 77 L N 2.456 123.653 121.223 -0.043 0.000 2.325 77 L HA 0.494 4.834 4.340 0.000 0.000 0.279 77 L C 0.649 177.396 176.870 -0.206 0.000 1.054 77 L CA -0.642 54.104 54.840 -0.157 0.000 0.804 77 L CB 1.500 43.454 42.059 -0.176 0.000 1.200 77 L HN 0.242 nan 8.230 nan 0.000 0.436 78 Q N 1.609 121.158 119.800 -0.419 0.000 2.496 78 Q HA 0.579 4.919 4.340 0.000 0.000 0.286 78 Q C -1.796 173.749 176.000 -0.758 0.000 1.103 78 Q CA -0.898 54.681 55.803 -0.373 0.000 0.813 78 Q CB 2.957 31.580 28.738 -0.193 0.000 1.444 78 Q HN 0.362 nan 8.270 nan 0.000 0.443 79 Y N -0.741 119.483 120.300 -0.127 0.000 2.512 79 Y HA 0.781 5.331 4.550 -0.000 0.000 0.348 79 Y C -0.432 175.396 175.900 -0.120 0.000 0.990 79 Y CA -0.764 57.261 58.100 -0.125 0.000 1.033 79 Y CB 2.474 40.894 38.460 -0.065 0.000 1.259 79 Y HN 0.738 nan 8.280 nan 0.000 0.461 80 A N 0.971 123.797 122.820 0.010 0.000 2.609 80 A HA 0.870 5.191 4.320 0.000 0.000 0.291 80 A C -2.081 175.489 177.584 -0.024 0.000 1.096 80 A CA -0.741 51.280 52.037 -0.027 0.000 0.684 80 A CB 1.441 20.385 19.000 -0.093 0.000 1.282 80 A HN 0.466 nan 8.150 nan 0.000 0.412 81 V N 0.702 120.604 119.914 -0.020 0.000 2.680 81 V HA 0.586 4.706 4.120 0.000 0.000 0.309 81 V C -0.434 175.647 176.094 -0.021 0.000 1.052 81 V CA -0.386 61.905 62.300 -0.014 0.000 0.908 81 V CB 1.822 33.648 31.823 0.004 0.000 1.001 81 V HN 0.886 nan 8.190 nan 0.000 0.431 82 Q N 5.467 125.255 119.800 -0.020 0.000 2.401 82 Q HA 0.378 4.718 4.340 0.000 0.000 0.260 82 Q C -2.066 173.934 176.000 0.000 0.000 1.034 82 Q CA -1.742 54.052 55.803 -0.015 0.000 0.737 82 Q CB 2.349 31.072 28.738 -0.025 0.000 1.227 82 Q HN 0.461 nan 8.270 nan 0.000 0.488 83 P HA -0.066 nan 4.420 nan 0.000 0.218 83 P C -0.112 177.196 177.300 0.013 0.000 1.149 83 P CA 0.744 63.851 63.100 0.011 0.000 0.817 83 P CB 0.401 32.107 31.700 0.009 0.000 0.785 84 S N -1.368 114.338 115.700 0.010 0.000 2.548 84 S HA 0.501 4.971 4.470 0.000 0.000 0.276 84 S C -2.897 171.709 174.600 0.010 0.000 1.129 84 S CA -1.810 56.397 58.200 0.011 0.000 0.931 84 S CB 1.142 64.348 63.200 0.010 0.000 1.068 84 S HN -0.243 nan 8.310 nan 0.000 0.480 85 P HA 0.322 nan 4.420 nan 0.000 0.237 85 P C -0.661 176.648 177.300 0.015 0.000 1.788 85 P CA -0.145 62.964 63.100 0.015 0.000 1.061 85 P CB -0.101 31.610 31.700 0.017 0.000 1.967 86 D N 1.306 121.714 120.400 0.013 0.000 2.342 86 D HA 0.292 4.932 4.640 0.000 0.000 0.221 86 D C 1.029 177.340 176.300 0.019 0.000 1.101 86 D CA 0.567 54.575 54.000 0.014 0.000 0.837 86 D CB 0.234 41.041 40.800 0.011 0.000 0.938 86 D HN 0.343 nan 8.370 nan 0.000 0.508 87 G N 0.054 108.868 108.800 0.024 0.000 2.521 87 G HA2 -0.122 3.838 3.960 0.000 0.000 0.589 87 G HA3 -0.122 3.838 3.960 0.000 0.000 0.589 87 G C 0.567 175.490 174.900 0.038 0.000 1.501 87 G CA -0.859 44.261 45.100 0.033 0.000 0.887 87 G HN 0.068 nan 8.290 nan 0.000 0.654 88 L N 1.136 122.391 121.223 0.053 0.000 2.051 88 L HA -0.252 4.088 4.340 0.000 0.000 0.214 88 L C 3.265 180.175 176.870 0.067 0.000 1.076 88 L CA 2.579 57.453 54.840 0.057 0.000 0.758 88 L CB -0.839 41.258 42.059 0.064 0.000 0.890 88 L HN 0.939 nan 8.230 nan 0.000 0.433 89 A N -0.856 122.014 122.820 0.084 0.000 2.076 89 A HA -0.248 4.073 4.320 0.000 0.000 0.220 89 A C 2.225 179.903 177.584 0.156 0.000 1.160 89 A CA 1.422 53.555 52.037 0.160 0.000 0.653 89 A CB -0.486 18.555 19.000 0.068 0.000 0.801 89 A HN 0.502 nan 8.150 nan 0.000 0.455 90 Q N -0.837 119.001 119.800 0.063 0.000 2.181 90 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 90 Q C 2.349 178.339 176.000 -0.016 0.000 0.980 90 Q CA 1.134 56.955 55.803 0.031 0.000 0.862 90 Q CB -0.362 28.381 28.738 0.008 0.000 0.905 90 Q HN 0.725 nan 8.270 nan 0.000 0.429 91 A N 0.191 122.955 122.820 -0.094 0.000 1.958 91 A HA -0.224 4.096 4.320 0.000 0.000 0.221 91 A C 1.643 178.993 177.584 -0.390 0.000 1.178 91 A CA 1.540 53.409 52.037 -0.280 0.000 0.642 91 A CB -0.900 17.849 19.000 -0.420 0.000 0.816 91 A HN 0.418 nan 8.150 nan 0.000 0.453 92 F N -0.232 119.709 119.950 -0.015 0.000 2.259 92 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 92 F C 2.084 177.882 175.800 -0.002 0.000 1.088 92 F CA 0.978 58.972 58.000 -0.010 0.000 1.358 92 F CB -0.336 38.630 39.000 -0.056 0.000 1.040 92 F HN 0.107 nan 8.300 nan 0.000 0.505 93 L N -0.345 120.947 121.223 0.115 0.000 2.027 93 L HA -0.175 4.165 4.340 0.000 0.000 0.206 93 L C 2.299 179.191 176.870 0.036 0.000 1.074 93 L CA 1.329 56.210 54.840 0.068 0.000 0.745 93 L CB -0.762 41.323 42.059 0.044 0.000 0.898 93 L HN 0.107 nan 8.230 nan 0.000 0.433 94 I N 0.239 120.808 120.570 -0.001 0.000 2.361 94 I HA -0.176 3.994 4.170 0.000 0.000 0.251 94 I C 2.146 178.257 176.117 -0.009 0.000 1.133 94 I CA 1.425 62.715 61.300 -0.018 0.000 1.413 94 I CB -0.476 37.493 38.000 -0.051 0.000 1.073 94 I HN 0.259 nan 8.210 nan 0.000 0.424 95 G N -0.462 108.332 108.800 -0.010 0.000 3.189 95 G HA2 -0.032 3.928 3.960 0.000 0.000 0.225 95 G HA3 -0.032 3.928 3.960 0.000 0.000 0.225 95 G C 1.249 176.244 174.900 0.159 0.000 1.159 95 G CA -0.132 44.998 45.100 0.052 0.000 0.763 95 G HN 0.380 nan 8.290 nan 0.000 0.549 96 E N 1.356 121.624 120.200 0.114 0.000 2.049 96 E HA -0.235 4.115 4.350 0.000 0.000 0.198 96 E C 2.570 179.228 176.600 0.098 0.000 1.007 96 E CA 1.828 58.296 56.400 0.113 0.000 0.809 96 E CB -0.106 29.641 29.700 0.078 0.000 0.749 96 E HN 0.442 nan 8.360 nan 0.000 0.450 97 S N -0.500 115.257 115.700 0.094 0.000 2.436 97 S HA -0.129 4.341 4.470 0.000 0.000 0.228 97 S C 1.876 176.531 174.600 0.091 0.000 1.014 97 S CA 0.610 58.853 58.200 0.072 0.000 0.950 97 S CB -0.516 62.721 63.200 0.061 0.000 0.784 97 S HN 0.467 nan 8.310 nan 0.000 0.504 98 F N 2.178 122.126 119.950 -0.003 0.000 2.186 98 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 98 F C 1.752 177.552 175.800 0.001 0.000 1.090 98 F CA 1.115 59.108 58.000 -0.012 0.000 1.307 98 F CB -0.317 38.664 39.000 -0.032 0.000 1.019 98 F HN 0.192 nan 8.300 nan 0.000 0.489 99 I N -0.018 120.499 120.570 -0.088 0.000 2.286 99 I HA -0.012 4.158 4.170 0.000 0.000 0.245 99 I C 2.122 178.149 176.117 -0.151 0.000 1.104 99 I CA 0.867 62.064 61.300 -0.171 0.000 1.397 99 I CB -1.201 36.846 38.000 0.079 0.000 1.072 99 I HN 0.441 nan 8.210 nan 0.000 0.417 100 G N 1.424 110.183 108.800 -0.067 0.000 2.622 100 G HA2 -0.364 3.596 3.960 0.000 0.000 0.307 100 G HA3 -0.364 3.596 3.960 0.000 0.000 0.307 100 G C 0.494 175.376 174.900 -0.030 0.000 1.226 100 G CA 0.539 45.609 45.100 -0.050 0.000 0.997 100 G HN 0.354 nan 8.290 nan 0.000 0.551 101 N N 2.584 121.262 118.700 -0.038 0.000 2.279 101 N HA 0.204 4.944 4.740 0.000 0.000 0.226 101 N C -0.383 175.117 175.510 -0.017 0.000 1.126 101 N CA 0.349 53.388 53.050 -0.019 0.000 0.846 101 N CB 0.095 38.571 38.487 -0.017 0.000 1.050 101 N HN 0.474 nan 8.380 nan 0.000 0.502 102 D N 0.109 120.491 120.400 -0.031 0.000 2.385 102 D HA 0.303 4.943 4.640 0.000 0.000 0.254 102 D C 0.854 177.168 176.300 0.023 0.000 1.053 102 D CA -0.449 53.538 54.000 -0.022 0.000 0.992 102 D CB 1.873 42.630 40.800 -0.071 0.000 1.145 102 D HN -0.075 nan 8.370 nan 0.000 0.523 103 L N 0.380 121.627 121.223 0.039 0.000 2.472 103 L HA 0.277 4.617 4.340 0.000 0.000 0.260 103 L C 1.032 177.964 176.870 0.104 0.000 1.209 103 L CA 0.131 55.021 54.840 0.085 0.000 0.817 103 L CB 0.397 42.505 42.059 0.083 0.000 1.106 103 L HN 0.489 nan 8.230 nan 0.000 0.479 104 S N -0.244 115.557 115.700 0.167 0.000 2.688 104 S HA 0.934 5.404 4.470 0.000 0.000 0.275 104 S C -1.157 173.540 174.600 0.162 0.000 1.175 104 S CA -0.407 57.906 58.200 0.188 0.000 0.818 104 S CB 2.006 65.380 63.200 0.290 0.000 1.157 104 S HN 0.899 nan 8.310 nan 0.000 0.482 105 A N 0.061 122.948 122.820 0.112 0.000 2.547 105 A HA 0.782 5.102 4.320 0.000 0.000 0.297 105 A C -1.786 175.831 177.584 0.055 0.000 1.056 105 A CA -0.588 51.394 52.037 -0.092 0.000 0.688 105 A CB 1.546 20.268 19.000 -0.464 0.000 1.282 105 A HN 1.439 nan 8.150 nan 0.000 0.400 106 L N 2.179 123.489 121.223 0.144 0.000 2.365 106 L HA 0.890 5.230 4.340 0.000 0.000 0.273 106 L C -1.216 175.778 176.870 0.208 0.000 1.000 106 L CA -0.619 54.359 54.840 0.230 0.000 0.819 106 L CB 1.799 44.135 42.059 0.462 0.000 1.284 106 L HN 0.909 nan 8.230 nan 0.000 0.418 107 V N 5.736 125.740 119.914 0.150 0.000 2.841 107 V HA 0.536 4.656 4.120 0.000 0.000 0.310 107 V C -0.724 175.490 176.094 0.199 0.000 1.090 107 V CA -0.734 61.665 62.300 0.164 0.000 0.930 107 V CB 2.346 34.246 31.823 0.128 0.000 1.014 107 V HN 0.756 nan 8.190 nan 0.000 0.425 108 L N 4.991 126.362 121.223 0.247 0.000 2.380 108 L HA 0.395 4.736 4.340 0.000 0.000 0.273 108 L C 1.745 178.733 176.870 0.198 0.000 1.138 108 L CA 0.525 55.499 54.840 0.222 0.000 0.832 108 L CB 1.105 43.317 42.059 0.255 0.000 1.124 108 L HN 0.852 nan 8.230 nan 0.000 0.454 109 G N 0.811 109.707 108.800 0.161 0.000 2.559 109 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 109 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 109 G C 0.641 175.656 174.900 0.191 0.000 1.126 109 G CA 0.531 45.739 45.100 0.179 0.000 0.778 109 G HN 0.861 nan 8.290 nan 0.000 0.543 110 D N -1.249 119.242 120.400 0.152 0.000 2.440 110 D HA 0.037 4.678 4.640 0.000 0.000 0.216 110 D C 0.186 176.512 176.300 0.044 0.000 1.150 110 D CA -0.545 53.516 54.000 0.101 0.000 0.832 110 D CB -0.571 40.272 40.800 0.073 0.000 0.992 110 D HN 0.108 nan 8.370 nan 0.000 0.502 111 N N 0.906 119.662 118.700 0.093 0.000 2.422 111 N HA 0.312 5.052 4.740 0.000 0.000 0.266 111 N C -1.132 174.369 175.510 -0.014 0.000 1.007 111 N CA -0.460 52.602 53.050 0.020 0.000 0.941 111 N CB 1.819 40.415 38.487 0.181 0.000 1.115 111 N HN 0.127 nan 8.380 nan 0.000 0.492 112 L N 4.292 125.388 121.223 -0.211 0.000 2.319 112 L HA 0.432 4.772 4.340 0.000 0.000 0.281 112 L C -1.431 175.301 176.870 -0.230 0.000 1.005 112 L CA -0.723 54.037 54.840 -0.134 0.000 0.828 112 L CB 0.577 42.484 42.059 -0.253 0.000 1.227 112 L HN 0.506 nan 8.230 nan 0.000 0.415 113 Y N 4.129 124.472 120.300 0.071 0.000 2.409 113 Y HA 0.523 5.073 4.550 0.000 0.000 0.339 113 Y C -0.887 174.957 175.900 -0.093 0.000 1.033 113 Y CA -0.389 57.626 58.100 -0.142 0.000 1.094 113 Y CB 1.891 40.103 38.460 -0.414 0.000 1.210 113 Y HN 0.454 nan 8.280 nan 0.000 0.456 114 Y N 0.809 121.041 120.300 -0.113 0.000 2.480 114 Y HA 0.687 5.237 4.550 0.000 0.000 0.329 114 Y C -0.469 175.519 175.900 0.146 0.000 1.127 114 Y CA -0.690 57.428 58.100 0.031 0.000 1.037 114 Y CB 2.106 40.708 38.460 0.237 0.000 1.320 114 Y HN 0.757 nan 8.280 nan 0.000 0.446 115 G N 3.063 111.610 108.800 -0.422 0.000 2.325 115 G HA2 0.111 4.071 3.960 0.000 0.000 0.297 115 G HA3 0.111 4.071 3.960 0.000 0.000 0.297 115 G C -2.093 172.767 174.900 -0.067 0.000 1.448 115 G CA -1.141 43.888 45.100 -0.119 0.000 0.838 115 G HN 0.880 nan 8.290 nan 0.000 0.579 116 H N 0.896 119.880 119.070 -0.142 0.000 3.046 116 H HA 0.230 4.786 4.556 0.000 0.000 0.303 116 H C 0.147 175.505 175.328 0.051 0.000 1.002 116 H CA 1.552 57.563 56.048 -0.062 0.000 1.460 116 H CB 0.458 30.167 29.762 -0.088 0.000 1.493 116 H HN 0.557 nan 8.280 nan 0.000 0.559 117 D N 3.940 124.086 120.400 -0.423 0.000 3.041 117 D HA -0.267 4.373 4.640 0.000 0.000 0.220 117 D C 0.817 177.201 176.300 0.141 0.000 1.157 117 D CA 0.813 54.676 54.000 -0.229 0.000 0.876 117 D CB -1.729 38.849 40.800 -0.371 0.000 1.107 117 D HN 0.520 nan 8.370 nan 0.000 0.422 118 F N 0.422 120.433 119.950 0.102 0.000 2.269 118 F HA -0.086 4.441 4.527 0.000 0.000 0.301 118 F C 2.203 177.985 175.800 -0.030 0.000 1.082 118 F CA 2.068 60.112 58.000 0.073 0.000 1.360 118 F CB -0.259 38.767 39.000 0.044 0.000 1.041 118 F HN 0.296 nan 8.300 nan 0.000 0.512 119 H N -0.440 118.577 119.070 -0.088 0.000 2.395 119 H HA -0.062 4.495 4.556 0.000 0.000 0.299 119 H C 1.931 177.143 175.328 -0.195 0.000 1.070 119 H CA 2.124 58.062 56.048 -0.183 0.000 1.356 119 H CB 0.023 29.731 29.762 -0.091 0.000 1.401 119 H HN 0.178 nan 8.280 nan 0.000 0.524 120 E N 0.252 120.391 120.200 -0.100 0.000 2.106 120 E HA -0.080 4.270 4.350 0.000 0.000 0.192 120 E C 2.113 178.585 176.600 -0.214 0.000 0.984 120 E CA 0.814 57.125 56.400 -0.148 0.000 0.806 120 E CB -0.334 29.337 29.700 -0.048 0.000 0.750 120 E HN 0.374 nan 8.360 nan 0.000 0.458 121 L N 0.432 121.533 121.223 -0.205 0.000 2.012 121 L HA -0.171 4.169 4.340 0.000 0.000 0.210 121 L C 1.917 178.547 176.870 -0.401 0.000 1.073 121 L CA 1.656 56.345 54.840 -0.252 0.000 0.748 121 L CB -0.512 41.380 42.059 -0.279 0.000 0.891 121 L HN 0.164 nan 8.230 nan 0.000 0.431 122 L N -0.883 119.988 121.223 -0.588 0.000 2.012 122 L HA -0.175 4.165 4.340 0.000 0.000 0.210 122 L C 2.563 179.193 176.870 -0.401 0.000 1.073 122 L CA 1.440 55.966 54.840 -0.523 0.000 0.748 122 L CB -1.535 40.191 42.059 -0.556 0.000 0.891 122 L HN 0.477 nan 8.230 nan 0.000 0.431 123 G N -0.750 107.806 108.800 -0.406 0.000 2.469 123 G HA2 -0.286 3.675 3.960 0.000 0.000 0.219 123 G HA3 -0.286 3.675 3.960 0.000 0.000 0.219 123 G C 1.718 176.472 174.900 -0.243 0.000 1.150 123 G CA 1.185 46.097 45.100 -0.313 0.000 0.763 123 G HN 0.397 nan 8.290 nan 0.000 0.561 124 S N 0.989 116.543 115.700 -0.242 0.000 2.368 124 S HA 0.077 4.547 4.470 0.000 0.000 0.224 124 S C 2.805 177.238 174.600 -0.278 0.000 1.029 124 S CA 1.121 59.200 58.200 -0.202 0.000 0.988 124 S CB -0.404 62.706 63.200 -0.151 0.000 0.838 124 S HN 0.614 nan 8.310 nan 0.000 0.462 125 A N 1.229 123.791 122.820 -0.429 0.000 1.858 125 A HA -0.106 4.214 4.320 0.000 0.000 0.216 125 A C 2.304 179.504 177.584 -0.641 0.000 1.190 125 A CA 1.997 53.607 52.037 -0.711 0.000 0.617 125 A CB -1.234 16.976 19.000 -1.317 0.000 0.827 125 A HN 0.446 nan 8.150 nan 0.000 0.443 126 S N -0.835 114.552 115.700 -0.521 0.000 2.383 126 S HA -0.215 4.255 4.470 0.000 0.000 0.229 126 S C 1.992 176.558 174.600 -0.056 0.000 1.030 126 S CA 1.778 59.923 58.200 -0.091 0.000 1.002 126 S CB -0.318 62.918 63.200 0.061 0.000 0.829 126 S HN 0.673 nan 8.310 nan 0.000 0.467 127 Q N 0.143 119.878 119.800 -0.110 0.000 2.444 127 Q HA 0.155 4.495 4.340 0.000 0.000 0.206 127 Q C 0.228 176.191 176.000 -0.063 0.000 0.948 127 Q CA 0.141 55.905 55.803 -0.065 0.000 0.946 127 Q CB 0.231 28.928 28.738 -0.069 0.000 1.027 127 Q HN 0.361 nan 8.270 nan 0.000 0.513 128 R N 0.639 121.084 120.500 -0.091 0.000 2.491 128 R HA 0.048 4.388 4.340 0.000 0.000 0.283 128 R C 0.533 176.814 176.300 -0.032 0.000 1.072 128 R CA 0.329 56.385 56.100 -0.074 0.000 1.048 128 R CB 0.505 30.738 30.300 -0.112 0.000 0.983 128 R HN 0.263 nan 8.270 nan 0.000 0.450 129 Q N 0.252 120.042 119.800 -0.017 0.000 2.282 129 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 129 Q C -0.122 175.889 176.000 0.018 0.000 0.878 129 Q CA 0.365 56.171 55.803 0.005 0.000 0.944 129 Q CB 1.102 29.843 28.738 0.004 0.000 1.100 129 Q HN 0.695 nan 8.270 nan 0.000 0.509 130 T N -3.940 110.620 114.554 0.011 0.000 2.900 130 T HA 0.714 5.064 4.350 0.000 0.000 0.303 130 T C 0.324 175.044 174.700 0.033 0.000 1.142 130 T CA -0.275 61.846 62.100 0.035 0.000 1.007 130 T CB 2.102 70.988 68.868 0.031 0.000 1.156 130 T HN 0.288 nan 8.240 nan 0.000 0.490 131 G N 0.758 109.619 108.800 0.101 0.000 2.593 131 G HA2 0.390 4.351 3.960 0.000 0.000 0.237 131 G HA3 0.390 4.351 3.960 0.000 0.000 0.237 131 G C -0.188 174.627 174.900 -0.142 0.000 1.312 131 G CA -0.212 44.947 45.100 0.099 0.000 0.896 131 G HN 2.066 nan 8.290 nan 0.000 0.574 132 A N -1.250 121.357 122.820 -0.355 0.000 2.454 132 A HA 0.932 5.252 4.320 0.000 0.000 0.302 132 A C -0.135 177.213 177.584 -0.393 0.000 1.079 132 A CA 0.676 52.377 52.037 -0.559 0.000 0.731 132 A CB 1.874 20.233 19.000 -1.068 0.000 1.299 132 A HN 1.916 nan 8.150 nan 0.000 0.413 133 S N -0.293 115.162 115.700 -0.408 0.000 2.521 133 S HA 0.750 5.220 4.470 0.000 0.000 0.295 133 S C -0.191 174.099 174.600 -0.517 0.000 1.098 133 S CA -0.203 57.726 58.200 -0.452 0.000 0.999 133 S CB 1.522 64.414 63.200 -0.512 0.000 1.034 133 S HN 1.775 nan 8.310 nan 0.000 0.483 134 V N -0.322 119.208 119.914 -0.640 0.000 3.105 134 V HA 0.865 4.985 4.120 0.000 0.000 0.311 134 V C -1.843 173.628 176.094 -1.038 0.000 1.287 134 V CA -1.037 60.889 62.300 -0.625 0.000 1.066 134 V CB 1.355 33.074 31.823 -0.172 0.000 1.105 134 V HN 0.712 nan 8.190 nan 0.000 0.462 135 F N 0.026 119.907 119.950 -0.114 0.000 2.569 135 F HA 0.892 5.419 4.527 0.000 0.000 0.312 135 F C 0.247 176.010 175.800 -0.061 0.000 1.109 135 F CA -0.291 57.648 58.000 -0.102 0.000 0.919 135 F CB 2.192 41.089 39.000 -0.173 0.000 1.211 135 F HN 0.880 nan 8.300 nan 0.000 0.446 136 A N 2.591 125.551 122.820 0.234 0.000 2.318 136 A HA 0.728 5.048 4.320 0.000 0.000 0.324 136 A C -2.181 175.683 177.584 0.465 0.000 1.170 136 A CA -0.622 51.593 52.037 0.297 0.000 0.810 136 A CB 0.739 19.955 19.000 0.360 0.000 1.198 136 A HN 0.749 nan 8.150 nan 0.000 0.484 137 Y N 2.753 123.224 120.300 0.286 0.000 2.346 137 Y HA 0.312 4.862 4.550 0.000 0.000 0.332 137 Y C 0.054 176.090 175.900 0.227 0.000 0.985 137 Y CA -0.596 57.689 58.100 0.309 0.000 1.112 137 Y CB 1.089 39.648 38.460 0.165 0.000 1.170 137 Y HN 0.824 nan 8.280 nan 0.000 0.447 138 H N 5.821 124.727 119.070 -0.274 0.000 3.070 138 H HA 0.407 4.963 4.556 0.000 0.000 0.313 138 H C -0.767 174.380 175.328 -0.301 0.000 0.997 138 H CA 1.217 56.894 56.048 -0.619 0.000 1.438 138 H CB 0.266 29.656 29.762 -0.620 0.000 1.455 138 H HN 0.617 nan 8.280 nan 0.000 0.575 139 V N 3.105 122.797 119.914 -0.370 0.000 3.181 139 V HA 0.167 4.287 4.120 0.000 0.000 0.308 139 V C 0.726 176.786 176.094 -0.056 0.000 1.214 139 V CA -1.016 61.275 62.300 -0.015 0.000 1.053 139 V CB 1.556 33.486 31.823 0.178 0.000 1.069 139 V HN 0.571 nan 8.190 nan 0.000 0.441 140 L N 1.240 122.493 121.223 0.050 0.000 2.072 140 L HA 0.216 4.557 4.340 0.000 0.000 0.205 140 L C 0.826 177.714 176.870 0.031 0.000 1.079 140 L CA 2.202 57.066 54.840 0.040 0.000 0.752 140 L CB -0.424 41.661 42.059 0.043 0.000 0.906 140 L HN 1.056 nan 8.230 nan 0.000 0.436 141 D N -2.612 117.829 120.400 0.067 0.000 2.346 141 D HA 0.211 4.851 4.640 0.000 0.000 0.255 141 D C -2.394 173.980 176.300 0.123 0.000 1.276 141 D CA -1.629 52.404 54.000 0.054 0.000 0.941 141 D CB 1.269 42.076 40.800 0.010 0.000 1.199 141 D HN 0.058 nan 8.370 nan 0.000 0.537 142 P HA -0.184 nan 4.420 nan 0.000 0.217 142 P C 1.657 179.065 177.300 0.179 0.000 1.150 142 P CA 1.183 64.403 63.100 0.199 0.000 0.832 142 P CB 0.233 31.983 31.700 0.083 0.000 0.787 143 E N 0.861 121.108 120.200 0.077 0.000 2.273 143 E HA -0.235 4.115 4.350 0.000 0.000 0.198 143 E C 1.720 178.314 176.600 -0.011 0.000 1.002 143 E CA 1.293 57.715 56.400 0.038 0.000 0.828 143 E CB -0.895 28.813 29.700 0.013 0.000 0.747 143 E HN 0.276 nan 8.360 nan 0.000 0.491 144 R N -0.767 119.668 120.500 -0.109 0.000 2.235 144 R HA 0.052 4.393 4.340 0.000 0.000 0.213 144 R C 0.302 176.409 176.300 -0.322 0.000 1.059 144 R CA 0.814 56.718 56.100 -0.327 0.000 0.997 144 R CB 0.077 29.968 30.300 -0.680 0.000 0.884 144 R HN 0.242 nan 8.270 nan 0.000 0.462 145 Y N -2.017 118.347 120.300 0.106 0.000 2.773 145 Y HA 0.454 5.004 4.550 0.000 0.000 0.323 145 Y C 0.824 176.799 175.900 0.125 0.000 1.183 145 Y CA -1.498 56.691 58.100 0.148 0.000 1.144 145 Y CB 0.754 39.348 38.460 0.223 0.000 1.340 145 Y HN -0.161 nan 8.280 nan 0.000 0.531 146 G N 0.680 109.690 108.800 0.349 0.000 2.378 146 G HA2 0.450 4.411 3.960 0.000 0.000 0.255 146 G HA3 0.450 4.411 3.960 0.000 0.000 0.255 146 G C -1.156 173.859 174.900 0.192 0.000 1.270 146 G CA -0.165 45.062 45.100 0.212 0.000 0.876 146 G HN 0.309 nan 8.290 nan 0.000 0.521 147 V N 2.840 122.835 119.914 0.135 0.000 2.581 147 V HA 0.547 4.668 4.120 0.000 0.000 0.303 147 V C 0.286 176.407 176.094 0.045 0.000 1.041 147 V CA -0.840 61.530 62.300 0.116 0.000 0.907 147 V CB 1.624 33.512 31.823 0.108 0.000 0.994 147 V HN 0.717 nan 8.190 nan 0.000 0.442 148 V N 3.225 123.145 119.914 0.011 0.000 2.547 148 V HA 0.662 4.782 4.120 0.000 0.000 0.299 148 V C -0.350 175.575 176.094 -0.281 0.000 1.040 148 V CA -0.256 61.929 62.300 -0.191 0.000 0.913 148 V CB 1.678 33.290 31.823 -0.351 0.000 0.992 148 V HN 1.036 nan 8.190 nan 0.000 0.449 149 E N 4.050 124.050 120.200 -0.334 0.000 2.179 149 E HA 0.557 4.907 4.350 0.000 0.000 0.275 149 E C -1.736 174.645 176.600 -0.365 0.000 0.945 149 E CA -0.656 55.618 56.400 -0.210 0.000 0.792 149 E CB 1.512 31.170 29.700 -0.071 0.000 1.125 149 E HN 0.702 nan 8.360 nan 0.000 0.397 150 F N 2.247 122.212 119.950 0.024 0.000 2.546 150 F HA 0.236 4.763 4.527 0.000 0.000 0.320 150 F C 0.424 176.228 175.800 0.006 0.000 1.076 150 F CA -0.922 57.077 58.000 -0.002 0.000 0.928 150 F CB 1.258 40.239 39.000 -0.032 0.000 1.189 150 F HN 0.457 nan 8.300 nan 0.000 0.465 151 D N 0.203 120.715 120.400 0.186 0.000 2.478 151 D HA 0.097 4.738 4.640 0.000 0.000 0.269 151 D C 0.588 176.948 176.300 0.100 0.000 1.232 151 D CA -0.379 53.686 54.000 0.109 0.000 1.059 151 D CB 0.362 41.203 40.800 0.068 0.000 1.104 151 D HN 0.619 nan 8.370 nan 0.000 0.566 152 Q N -1.249 118.589 119.800 0.063 0.000 2.364 152 Q HA 0.024 4.365 4.340 0.000 0.000 0.209 152 Q C 1.585 177.601 176.000 0.026 0.000 0.977 152 Q CA 1.355 57.183 55.803 0.043 0.000 0.885 152 Q CB -0.166 28.591 28.738 0.033 0.000 0.941 152 Q HN 0.717 nan 8.270 nan 0.000 0.464 153 G N -1.638 107.180 108.800 0.030 0.000 3.126 153 G HA2 0.291 4.251 3.960 0.000 0.000 0.224 153 G HA3 0.291 4.251 3.960 0.000 0.000 0.224 153 G C 0.752 175.654 174.900 0.003 0.000 1.142 153 G CA 0.175 45.283 45.100 0.013 0.000 0.759 153 G HN 0.402 nan 8.290 nan 0.000 0.550 154 G N -0.023 108.786 108.800 0.015 0.000 2.141 154 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 154 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 154 G C 0.309 175.280 174.900 0.118 0.000 0.982 154 G CA 0.388 45.468 45.100 -0.033 0.000 0.662 154 G HN 0.667 nan 8.290 nan 0.000 0.527 155 K N 0.827 121.321 120.400 0.157 0.000 2.172 155 K HA 0.698 5.018 4.320 0.000 0.000 0.276 155 K C 0.812 177.532 176.600 0.199 0.000 1.013 155 K CA 0.025 56.404 56.287 0.153 0.000 0.913 155 K CB 0.843 33.386 32.500 0.070 0.000 1.055 155 K HN 0.596 nan 8.250 nan 0.000 0.461 156 A N 4.768 127.662 122.820 0.123 0.000 2.477 156 A HA 0.194 4.514 4.320 0.000 0.000 0.246 156 A C 0.898 178.431 177.584 -0.085 0.000 1.078 156 A CA -0.062 51.899 52.037 -0.127 0.000 0.770 156 A CB -0.366 18.530 19.000 -0.174 0.000 1.011 156 A HN 0.907 nan 8.150 nan 0.000 0.494 157 I N -0.403 120.095 120.570 -0.120 0.000 4.655 157 I HA 0.315 4.485 4.170 0.000 0.000 0.333 157 I C 0.293 176.374 176.117 -0.060 0.000 1.312 157 I CA 0.411 61.676 61.300 -0.058 0.000 1.270 157 I CB 0.100 38.088 38.000 -0.021 0.000 1.318 157 I HN 0.595 nan 8.210 nan 0.000 0.456 158 S N 0.860 116.503 115.700 -0.095 0.000 2.595 158 S HA 0.764 5.234 4.470 0.000 0.000 0.270 158 S C -1.308 173.245 174.600 -0.078 0.000 1.145 158 S CA -0.792 57.370 58.200 -0.064 0.000 0.825 158 S CB 1.944 65.122 63.200 -0.036 0.000 1.107 158 S HN 0.229 nan 8.310 nan 0.000 0.461 159 L N 0.480 121.681 121.223 -0.037 0.000 2.409 159 L HA 0.771 5.111 4.340 0.000 0.000 0.262 159 L C -0.613 176.261 176.870 0.007 0.000 0.992 159 L CA -0.528 54.301 54.840 -0.018 0.000 0.817 159 L CB 2.260 44.318 42.059 -0.001 0.000 1.350 159 L HN 0.821 nan 8.230 nan 0.000 0.411 160 E N 1.211 121.426 120.200 0.025 0.000 2.291 160 E HA 0.253 4.603 4.350 0.000 0.000 0.276 160 E C -1.666 174.968 176.600 0.056 0.000 0.896 160 E CA -0.704 55.716 56.400 0.034 0.000 0.774 160 E CB 2.906 32.624 29.700 0.030 0.000 1.227 160 E HN 0.500 nan 8.360 nan 0.000 0.413 161 E N 3.180 123.413 120.200 0.056 0.000 2.167 161 E HA 0.130 4.480 4.350 0.000 0.000 0.284 161 E C -1.029 175.608 176.600 0.062 0.000 1.016 161 E CA -0.157 56.287 56.400 0.073 0.000 0.817 161 E CB 0.466 30.206 29.700 0.066 0.000 1.080 161 E HN 0.378 nan 8.360 nan 0.000 0.397 162 K N 3.801 124.246 120.400 0.074 0.000 3.730 162 K HA -0.141 4.179 4.320 0.000 0.000 0.276 162 K C -2.214 174.407 176.600 0.035 0.000 0.904 162 K CA 0.563 56.878 56.287 0.047 0.000 0.741 162 K CB -1.288 31.228 32.500 0.026 0.000 1.542 162 K HN 0.551 nan 8.250 nan 0.000 0.446 163 P HA 0.027 nan 4.420 nan 0.000 0.277 163 P C 0.874 178.189 177.300 0.026 0.000 1.240 163 P CA -0.321 62.799 63.100 0.033 0.000 0.798 163 P CB 0.844 32.568 31.700 0.039 0.000 0.979 164 L N 0.699 121.934 121.223 0.020 0.000 2.093 164 L HA -0.055 4.285 4.340 0.000 0.000 0.208 164 L C 1.006 177.887 176.870 0.019 0.000 1.085 164 L CA 1.569 56.419 54.840 0.015 0.000 0.755 164 L CB -0.196 41.871 42.059 0.012 0.000 0.904 164 L HN 0.450 nan 8.230 nan 0.000 0.435 165 E N 0.252 120.466 120.200 0.023 0.000 2.402 165 E HA 0.262 4.612 4.350 0.000 0.000 0.244 165 E C -2.337 174.284 176.600 0.035 0.000 0.945 165 E CA -1.915 54.501 56.400 0.027 0.000 0.774 165 E CB 1.252 30.967 29.700 0.024 0.000 1.296 165 E HN -0.001 nan 8.360 nan 0.000 0.414 166 P HA 0.076 nan 4.420 nan 0.000 0.271 166 P C 0.131 177.465 177.300 0.057 0.000 1.216 166 P CA -0.177 62.953 63.100 0.051 0.000 0.771 166 P CB 1.036 32.769 31.700 0.053 0.000 0.864 167 K N 0.498 120.937 120.400 0.064 0.000 2.418 167 K HA 0.076 4.396 4.320 0.000 0.000 0.195 167 K C 0.829 177.500 176.600 0.117 0.000 1.035 167 K CA 0.520 56.852 56.287 0.075 0.000 1.003 167 K CB 0.187 32.722 32.500 0.059 0.000 0.793 167 K HN 0.682 nan 8.250 nan 0.000 0.494 168 S N -1.713 114.066 115.700 0.132 0.000 2.661 168 S HA 0.258 4.728 4.470 0.000 0.000 0.268 168 S C -0.690 173.967 174.600 0.095 0.000 1.162 168 S CA -1.049 57.266 58.200 0.192 0.000 0.817 168 S CB 0.746 64.182 63.200 0.394 0.000 1.141 168 S HN -0.036 nan 8.310 nan 0.000 0.477 169 N N 0.010 118.691 118.700 -0.033 0.000 2.276 169 N HA 0.206 4.947 4.740 0.000 0.000 0.212 169 N C -1.290 173.950 175.510 -0.451 0.000 1.127 169 N CA 0.193 53.047 53.050 -0.327 0.000 0.834 169 N CB -0.094 37.959 38.487 -0.723 0.000 1.014 169 N HN 0.540 nan 8.380 nan 0.000 0.491 170 Y N 1.031 121.365 120.300 0.056 0.000 2.425 170 Y HA 0.410 4.960 4.550 0.000 0.000 0.347 170 Y C 0.627 176.605 175.900 0.129 0.000 0.976 170 Y CA -0.754 57.432 58.100 0.143 0.000 1.190 170 Y CB 0.868 39.545 38.460 0.362 0.000 1.136 170 Y HN -0.062 nan 8.280 nan 0.000 0.517 171 A N 3.096 126.045 122.820 0.216 0.000 2.303 171 A HA 0.639 4.959 4.320 0.000 0.000 0.317 171 A C -0.701 176.908 177.584 0.041 0.000 1.149 171 A CA -0.750 51.373 52.037 0.144 0.000 0.822 171 A CB 0.578 19.632 19.000 0.089 0.000 1.131 171 A HN 0.530 nan 8.150 nan 0.000 0.493 172 V N 3.258 123.191 119.914 0.030 0.000 2.405 172 V HA 0.237 4.357 4.120 0.000 0.000 0.264 172 V C 1.325 177.276 176.094 -0.238 0.000 1.048 172 V CA 0.285 62.574 62.300 -0.019 0.000 0.966 172 V CB 0.066 31.958 31.823 0.114 0.000 1.015 172 V HN 1.120 nan 8.190 nan 0.000 0.477 173 T N 2.326 116.549 114.554 -0.551 0.000 2.667 173 T HA 0.235 4.585 4.350 0.000 0.000 0.305 173 T C 1.027 175.443 174.700 -0.473 0.000 1.022 173 T CA 0.124 61.568 62.100 -1.094 0.000 0.995 173 T CB 0.975 68.999 68.868 -1.407 0.000 1.026 173 T HN 0.802 nan 8.240 nan 0.000 0.527 174 G N 0.444 109.111 108.800 -0.223 0.000 3.882 174 G HA2 0.468 4.428 3.960 0.000 0.000 0.283 174 G HA3 0.468 4.428 3.960 0.000 0.000 0.283 174 G C -0.631 174.092 174.900 -0.295 0.000 1.283 174 G CA -0.377 44.672 45.100 -0.085 0.000 1.402 174 G HN 0.695 nan 8.290 nan 0.000 0.618 175 L N 0.356 121.143 121.223 -0.727 0.000 2.438 175 L HA 0.764 5.104 4.340 0.000 0.000 0.270 175 L C -1.904 174.592 176.870 -0.624 0.000 0.972 175 L CA -1.813 52.768 54.840 -0.432 0.000 0.831 175 L CB 1.314 43.217 42.059 -0.259 0.000 1.273 175 L HN 0.168 nan 8.230 nan 0.000 0.405 176 Y N 4.469 124.765 120.300 -0.007 0.000 2.470 176 Y HA 0.651 5.201 4.550 0.000 0.000 0.341 176 Y C -1.126 174.540 175.900 -0.389 0.000 1.021 176 Y CA -0.732 57.280 58.100 -0.146 0.000 1.025 176 Y CB 1.908 40.332 38.460 -0.060 0.000 1.266 176 Y HN 0.387 nan 8.280 nan 0.000 0.448 177 F N 2.671 122.363 119.950 -0.429 0.000 2.449 177 F HA 0.599 5.126 4.527 0.000 0.000 0.342 177 F C -0.856 174.573 175.800 -0.618 0.000 1.127 177 F CA -1.267 56.526 58.000 -0.345 0.000 0.975 177 F CB 1.023 39.890 39.000 -0.221 0.000 1.146 177 F HN 0.372 nan 8.300 nan 0.000 0.444 178 Y N 1.009 121.358 120.300 0.082 0.000 2.570 178 Y HA 0.401 4.952 4.550 0.001 0.000 0.345 178 Y C -0.051 175.868 175.900 0.030 0.000 1.014 178 Y CA -1.269 56.803 58.100 -0.048 0.000 1.063 178 Y CB 1.517 39.922 38.460 -0.091 0.000 1.272 178 Y HN 0.572 nan 8.280 nan 0.000 0.477 179 D N -0.651 119.884 120.400 0.224 0.000 2.539 179 D HA 0.120 4.760 4.640 0.000 0.000 0.280 179 D C 0.087 176.492 176.300 0.175 0.000 1.208 179 D CA -0.532 53.572 54.000 0.173 0.000 1.088 179 D CB 0.409 41.303 40.800 0.157 0.000 1.149 179 D HN 0.602 nan 8.370 nan 0.000 0.596 180 Q N -1.155 118.713 119.800 0.114 0.000 2.515 180 Q HA -0.034 4.307 4.340 0.000 0.000 0.212 180 Q C 1.579 177.603 176.000 0.040 0.000 0.970 180 Q CA 0.754 56.599 55.803 0.069 0.000 0.941 180 Q CB -0.229 28.533 28.738 0.041 0.000 0.998 180 Q HN 0.465 nan 8.270 nan 0.000 0.518 181 Q N -0.278 119.559 119.800 0.061 0.000 2.378 181 Q HA -0.044 4.297 4.340 0.000 0.000 0.205 181 Q C 2.053 177.981 176.000 -0.119 0.000 0.954 181 Q CA 0.650 56.424 55.803 -0.049 0.000 0.901 181 Q CB 0.074 28.724 28.738 -0.148 0.000 0.981 181 Q HN 0.272 nan 8.270 nan 0.000 0.483 182 V N 0.145 120.004 119.914 -0.093 0.000 2.343 182 V HA -0.222 3.898 4.120 0.000 0.000 0.247 182 V C 2.006 177.900 176.094 -0.334 0.000 1.051 182 V CA 1.405 63.482 62.300 -0.371 0.000 1.036 182 V CB -0.094 31.238 31.823 -0.818 0.000 0.654 182 V HN 0.189 nan 8.190 nan 0.000 0.451 183 V N 0.512 120.337 119.914 -0.149 0.000 2.261 183 V HA -0.239 3.881 4.120 0.000 0.000 0.246 183 V C 2.390 178.447 176.094 -0.061 0.000 1.047 183 V CA 2.558 64.835 62.300 -0.038 0.000 1.015 183 V CB -0.851 30.992 31.823 0.032 0.000 0.642 183 V HN 0.579 nan 8.190 nan 0.000 0.446 184 D N -0.184 120.172 120.400 -0.073 0.000 2.144 184 D HA -0.118 4.522 4.640 0.000 0.000 0.199 184 D C 2.032 178.270 176.300 -0.102 0.000 0.984 184 D CA 1.258 55.214 54.000 -0.072 0.000 0.834 184 D CB -0.259 40.499 40.800 -0.069 0.000 0.955 184 D HN 0.409 nan 8.370 nan 0.000 0.465 185 I N 1.095 121.571 120.570 -0.157 0.000 2.226 185 I HA -0.272 3.898 4.170 0.000 0.000 0.245 185 I C 2.419 178.454 176.117 -0.138 0.000 1.100 185 I CA 1.126 62.320 61.300 -0.177 0.000 1.374 185 I CB -0.154 37.690 38.000 -0.259 0.000 1.057 185 I HN -0.068 nan 8.210 nan 0.000 0.413 186 A N 0.579 123.313 122.820 -0.143 0.000 1.933 186 A HA -0.199 4.121 4.320 0.000 0.000 0.218 186 A C 2.356 179.919 177.584 -0.036 0.000 1.175 186 A CA 1.443 53.433 52.037 -0.079 0.000 0.628 186 A CB -0.547 18.440 19.000 -0.022 0.000 0.814 186 A HN 0.327 nan 8.150 nan 0.000 0.444 187 R N -0.398 120.081 120.500 -0.035 0.000 2.148 187 R HA -0.073 4.267 4.340 0.000 0.000 0.227 187 R C 0.503 176.788 176.300 -0.025 0.000 1.103 187 R CA 1.224 57.312 56.100 -0.019 0.000 0.983 187 R CB -0.145 30.145 30.300 -0.016 0.000 0.874 187 R HN 0.408 nan 8.270 nan 0.000 0.451 188 D N 0.185 120.561 120.400 -0.041 0.000 2.340 188 D HA 0.060 4.701 4.640 0.000 0.000 0.220 188 D C 0.228 176.507 176.300 -0.035 0.000 1.039 188 D CA 0.319 54.296 54.000 -0.038 0.000 0.866 188 D CB 0.218 40.988 40.800 -0.050 0.000 0.913 188 D HN 0.126 nan 8.370 nan 0.000 0.523 189 L N 0.954 122.157 121.223 -0.032 0.000 2.417 189 L HA 0.171 4.511 4.340 0.000 0.000 0.268 189 L C 0.820 177.681 176.870 -0.015 0.000 1.158 189 L CA -0.036 54.788 54.840 -0.026 0.000 0.819 189 L CB 0.732 42.777 42.059 -0.023 0.000 1.112 189 L HN -0.349 nan 8.230 nan 0.000 0.458 190 K N 2.270 122.663 120.400 -0.013 0.000 2.259 190 K HA 0.494 4.814 4.320 0.000 0.000 0.249 190 K C -2.401 174.197 176.600 -0.003 0.000 0.942 190 K CA -1.985 54.297 56.287 -0.007 0.000 0.816 190 K CB 1.496 33.992 32.500 -0.008 0.000 1.155 190 K HN 0.207 nan 8.250 nan 0.000 0.428 191 P HA 0.004 nan 4.420 nan 0.000 0.266 191 P C -0.264 177.038 177.300 0.003 0.000 1.195 191 P CA 0.123 63.225 63.100 0.003 0.000 0.768 191 P CB 0.461 32.163 31.700 0.004 0.000 0.838 192 S N 3.714 119.418 115.700 0.006 0.000 2.655 192 S HA 0.287 4.757 4.470 0.000 0.000 0.265 192 S C -1.602 173.001 174.600 0.006 0.000 1.240 192 S CA -1.034 57.169 58.200 0.007 0.000 0.986 192 S CB -0.387 62.820 63.200 0.011 0.000 0.985 192 S HN 0.260 nan 8.310 nan 0.000 0.562 193 P HA -0.076 nan 4.420 nan 0.000 0.216 193 P C 1.407 178.710 177.300 0.005 0.000 1.150 193 P CA 1.083 64.186 63.100 0.005 0.000 0.843 193 P CB 0.010 31.713 31.700 0.005 0.000 0.787 194 R N -1.546 118.958 120.500 0.007 0.000 2.200 194 R HA -0.058 4.282 4.340 0.000 0.000 0.234 194 R C 1.425 177.729 176.300 0.006 0.000 1.127 194 R CA 1.333 57.437 56.100 0.007 0.000 0.989 194 R CB -0.894 29.412 30.300 0.011 0.000 0.869 194 R HN 0.296 nan 8.270 nan 0.000 0.459 195 G N 0.806 109.610 108.800 0.007 0.000 2.141 195 G HA2 -0.236 3.724 3.960 0.000 0.000 0.231 195 G HA3 -0.236 3.724 3.960 0.000 0.000 0.231 195 G C -0.318 174.588 174.900 0.009 0.000 0.984 195 G CA 0.135 45.239 45.100 0.007 0.000 0.660 195 G HN 0.421 nan 8.290 nan 0.000 0.525 196 E N -0.629 119.579 120.200 0.012 0.000 2.281 196 E HA 0.682 5.032 4.350 0.000 0.000 0.262 196 E C -0.162 176.448 176.600 0.016 0.000 0.933 196 E CA -1.143 55.267 56.400 0.016 0.000 0.809 196 E CB 1.689 31.403 29.700 0.022 0.000 1.242 196 E HN 0.168 nan 8.360 nan 0.000 0.418 197 L N 2.197 123.431 121.223 0.018 0.000 2.260 197 L HA 0.207 4.547 4.340 0.000 0.000 0.289 197 L C 0.091 176.974 176.870 0.021 0.000 1.057 197 L CA -0.372 54.478 54.840 0.016 0.000 0.811 197 L CB 0.338 42.409 42.059 0.020 0.000 1.184 197 L HN 0.298 nan 8.230 nan 0.000 0.429 198 E N 3.354 123.563 120.200 0.014 0.000 2.146 198 E HA 0.069 4.419 4.350 0.000 0.000 0.282 198 E C 0.804 177.405 176.600 0.003 0.000 0.989 198 E CA -0.442 55.969 56.400 0.019 0.000 0.799 198 E CB 2.432 32.146 29.700 0.023 0.000 1.088 198 E HN 0.486 nan 8.360 nan 0.000 0.397 199 I N 3.228 123.796 120.570 -0.003 0.000 2.335 199 I HA -0.274 3.896 4.170 0.000 0.000 0.251 199 I C 1.936 178.044 176.117 -0.015 0.000 1.129 199 I CA 1.734 62.999 61.300 -0.057 0.000 1.402 199 I CB -0.125 37.776 38.000 -0.166 0.000 1.069 199 I HN 0.466 nan 8.210 nan 0.000 0.424 200 T N 0.143 114.714 114.554 0.029 0.000 2.746 200 T HA -0.171 4.179 4.350 0.000 0.000 0.267 200 T C 1.568 176.288 174.700 0.033 0.000 1.039 200 T CA 1.685 63.815 62.100 0.051 0.000 1.142 200 T CB -0.319 68.588 68.868 0.064 0.000 0.866 200 T HN 0.349 nan 8.240 nan 0.000 0.444 201 D N 0.629 121.037 120.400 0.014 0.000 2.182 201 D HA -0.064 4.576 4.640 0.000 0.000 0.201 201 D C 2.169 178.465 176.300 -0.007 0.000 0.986 201 D CA 0.553 54.553 54.000 0.001 0.000 0.847 201 D CB -0.431 40.363 40.800 -0.010 0.000 0.942 201 D HN 0.204 nan 8.370 nan 0.000 0.467 202 V N 1.460 121.362 119.914 -0.020 0.000 2.244 202 V HA -0.233 3.887 4.120 0.000 0.000 0.244 202 V C 2.090 178.255 176.094 0.118 0.000 1.042 202 V CA 1.497 63.778 62.300 -0.032 0.000 1.006 202 V CB -0.478 31.254 31.823 -0.151 0.000 0.641 202 V HN 0.155 nan 8.190 nan 0.000 0.446 203 N N 0.285 119.070 118.700 0.141 0.000 2.060 203 N HA -0.244 4.496 4.740 0.000 0.000 0.195 203 N C 1.948 177.551 175.510 0.155 0.000 1.028 203 N CA 1.880 55.046 53.050 0.193 0.000 0.861 203 N CB -0.541 38.026 38.487 0.132 0.000 1.029 203 N HN 0.449 nan 8.380 nan 0.000 0.428 204 R N 0.718 121.267 120.500 0.082 0.000 2.105 204 R HA -0.045 4.295 4.340 0.000 0.000 0.239 204 R C 2.036 178.359 176.300 0.039 0.000 1.135 204 R CA 1.418 57.546 56.100 0.046 0.000 0.967 204 R CB -0.199 30.112 30.300 0.019 0.000 0.861 204 R HN 0.227 nan 8.270 nan 0.000 0.442 205 A N -0.191 122.640 122.820 0.019 0.000 1.902 205 A HA -0.179 4.142 4.320 0.000 0.000 0.217 205 A C 1.898 179.443 177.584 -0.066 0.000 1.181 205 A CA 1.224 53.224 52.037 -0.063 0.000 0.623 205 A CB -0.770 18.141 19.000 -0.148 0.000 0.818 205 A HN 0.498 nan 8.150 nan 0.000 0.443 206 Y N -1.092 119.199 120.300 -0.015 0.000 2.293 206 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 206 Y C 2.209 178.103 175.900 -0.010 0.000 1.137 206 Y CA 1.300 59.398 58.100 -0.003 0.000 1.202 206 Y CB -0.165 38.315 38.460 0.033 0.000 0.990 206 Y HN 0.359 nan 8.280 nan 0.000 0.537 207 L N 0.393 121.704 121.223 0.146 0.000 2.093 207 L HA -0.144 4.196 4.340 0.000 0.000 0.208 207 L C 1.769 178.659 176.870 0.033 0.000 1.085 207 L CA 1.799 56.680 54.840 0.068 0.000 0.755 207 L CB -0.463 41.617 42.059 0.036 0.000 0.904 207 L HN 0.135 nan 8.230 nan 0.000 0.435 208 E N -0.566 119.644 120.200 0.017 0.000 2.478 208 E HA -0.118 4.232 4.350 0.000 0.000 0.198 208 E C 1.066 177.661 176.600 -0.010 0.000 1.046 208 E CA 0.387 56.784 56.400 -0.004 0.000 0.870 208 E CB 0.098 29.788 29.700 -0.017 0.000 0.818 208 E HN 0.497 nan 8.360 nan 0.000 0.527 209 R N -0.835 119.663 120.500 -0.003 0.000 2.546 209 R HA 0.201 4.542 4.340 0.000 0.000 0.320 209 R C 0.705 177.015 176.300 0.016 0.000 1.021 209 R CA 0.346 56.443 56.100 -0.005 0.000 1.088 209 R CB 0.978 31.263 30.300 -0.025 0.000 1.278 209 R HN 0.087 nan 8.270 nan 0.000 0.557 210 G N 1.394 110.208 108.800 0.024 0.000 2.198 210 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 210 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 210 G C 0.429 175.351 174.900 0.037 0.000 1.025 210 G CA 0.270 45.384 45.100 0.022 0.000 0.769 210 G HN 0.473 nan 8.290 nan 0.000 0.507 211 Q N -1.534 118.312 119.800 0.076 0.000 2.159 211 Q HA 0.420 4.760 4.340 0.000 0.000 0.217 211 Q C 0.414 176.476 176.000 0.104 0.000 0.818 211 Q CA -0.376 55.493 55.803 0.111 0.000 1.008 211 Q CB 0.851 29.700 28.738 0.186 0.000 1.148 211 Q HN 0.496 nan 8.270 nan 0.000 0.491 212 L N 0.686 121.946 121.223 0.062 0.000 2.282 212 L HA 0.477 4.817 4.340 0.000 0.000 0.288 212 L C -0.673 176.158 176.870 -0.066 0.000 1.033 212 L CA -0.118 54.716 54.840 -0.009 0.000 0.807 212 L CB 1.935 44.013 42.059 0.033 0.000 1.209 212 L HN -0.155 nan 8.230 nan 0.000 0.423 213 S N 4.802 120.419 115.700 -0.140 0.000 2.530 213 S HA 0.636 5.107 4.470 0.000 0.000 0.322 213 S C -0.954 173.519 174.600 -0.213 0.000 1.085 213 S CA -0.614 57.495 58.200 -0.152 0.000 1.096 213 S CB 0.928 64.026 63.200 -0.170 0.000 0.988 213 S HN 0.471 nan 8.310 nan 0.000 0.466 214 V N 6.128 125.958 119.914 -0.140 0.000 2.318 214 V HA 0.434 4.554 4.120 0.000 0.000 0.271 214 V C -0.193 175.851 176.094 -0.082 0.000 1.030 214 V CA -0.589 61.631 62.300 -0.133 0.000 0.844 214 V CB 1.040 32.837 31.823 -0.043 0.000 1.015 214 V HN 0.811 nan 8.190 nan 0.000 0.460 215 E N 4.554 124.655 120.200 -0.164 0.000 2.197 215 E HA 0.423 4.773 4.350 0.000 0.000 0.281 215 E C -0.458 176.228 176.600 0.142 0.000 0.995 215 E CA -0.769 55.630 56.400 -0.001 0.000 0.808 215 E CB 2.411 32.139 29.700 0.047 0.000 1.093 215 E HN 0.349 nan 8.360 nan 0.000 0.394 216 I N 2.623 123.265 120.570 0.120 0.000 2.588 216 I HA 0.101 4.272 4.170 0.000 0.000 0.283 216 I C 0.654 176.918 176.117 0.245 0.000 1.119 216 I CA -0.029 61.355 61.300 0.140 0.000 1.419 216 I CB 0.153 38.148 38.000 -0.007 0.000 1.394 216 I HN 0.468 nan 8.210 nan 0.000 0.562 217 M N 5.886 125.687 119.600 0.335 0.000 2.055 217 M HA 0.449 4.929 4.480 0.000 0.000 0.347 217 M C 0.398 177.014 176.300 0.527 0.000 1.123 217 M CA -0.388 55.146 55.300 0.389 0.000 1.035 217 M CB 0.733 33.520 32.600 0.312 0.000 1.484 217 M HN 0.705 nan 8.290 nan 0.000 0.428 218 G N 3.850 112.959 108.800 0.516 0.000 2.664 218 G HA2 0.083 4.043 3.960 0.000 0.000 0.242 218 G HA3 0.083 4.043 3.960 0.000 0.000 0.242 218 G C 0.738 175.818 174.900 0.301 0.000 1.225 218 G CA -0.632 44.669 45.100 0.334 0.000 0.849 218 G HN 0.982 nan 8.290 nan 0.000 0.581 219 R N 0.275 120.845 120.500 0.117 0.000 2.241 219 R HA -0.037 4.304 4.340 0.000 0.000 0.224 219 R C 1.964 178.332 176.300 0.115 0.000 1.101 219 R CA 1.244 57.370 56.100 0.043 0.000 0.995 219 R CB -0.473 29.809 30.300 -0.030 0.000 0.870 219 R HN 0.496 nan 8.270 nan 0.000 0.463 220 G N 0.367 109.216 108.800 0.082 0.000 2.484 220 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 220 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 220 G C 0.023 174.951 174.900 0.048 0.000 1.130 220 G CA 0.095 45.206 45.100 0.017 0.000 0.784 220 G HN 0.268 nan 8.290 nan 0.000 0.543 221 Y N 0.043 120.495 120.300 0.253 0.000 2.316 221 Y HA 0.531 5.081 4.550 0.001 0.000 0.324 221 Y C 0.552 176.637 175.900 0.308 0.000 1.267 221 Y CA -0.628 57.611 58.100 0.233 0.000 1.311 221 Y CB 1.418 39.986 38.460 0.180 0.000 1.267 221 Y HN 0.097 nan 8.280 nan 0.000 0.516 222 A N 2.025 125.072 122.820 0.378 0.000 2.288 222 A HA 0.442 4.762 4.320 0.000 0.000 0.320 222 A C -1.932 175.633 177.584 -0.031 0.000 1.217 222 A CA -0.452 51.689 52.037 0.173 0.000 0.840 222 A CB 0.094 19.105 19.000 0.018 0.000 1.179 222 A HN 0.768 nan 8.150 nan 0.000 0.504 223 W N 5.043 126.040 121.300 -0.506 0.000 2.391 223 W HA 0.628 5.288 4.660 0.000 0.000 0.312 223 W C -1.973 174.228 176.519 -0.531 0.000 1.003 223 W CA -1.001 55.866 57.345 -0.796 0.000 1.375 223 W CB 0.682 29.360 29.460 -1.303 0.000 1.253 223 W HN 0.523 nan 8.180 nan 0.000 0.416 224 L N 6.141 126.921 121.223 -0.738 0.000 2.346 224 L HA 0.533 4.873 4.340 0.000 0.000 0.274 224 L C -0.522 175.914 176.870 -0.724 0.000 1.007 224 L CA -0.947 53.477 54.840 -0.692 0.000 0.818 224 L CB 2.042 43.805 42.059 -0.493 0.000 1.284 224 L HN 0.415 nan 8.230 nan 0.000 0.424 225 D N -0.446 119.576 120.400 -0.629 0.000 2.819 225 D HA 0.314 4.954 4.640 0.000 0.000 0.232 225 D C -0.347 175.790 176.300 -0.271 0.000 1.160 225 D CA -0.535 53.199 54.000 -0.443 0.000 0.858 225 D CB 2.133 42.630 40.800 -0.504 0.000 1.610 225 D HN 0.440 nan 8.370 nan 0.000 0.481 226 T N 0.020 114.472 114.554 -0.170 0.000 3.315 226 T HA 0.481 4.832 4.350 0.000 0.000 0.275 226 T C 1.186 175.834 174.700 -0.087 0.000 1.598 226 T CA -0.331 61.695 62.100 -0.123 0.000 1.368 226 T CB 0.144 68.955 68.868 -0.095 0.000 1.079 226 T HN 0.490 nan 8.240 nan 0.000 0.703 227 G N 1.384 110.120 108.800 -0.107 0.000 2.712 227 G HA2 0.296 4.256 3.960 0.000 0.000 0.212 227 G HA3 0.296 4.256 3.960 0.000 0.000 0.212 227 G C 0.632 175.463 174.900 -0.114 0.000 1.142 227 G CA 0.569 45.612 45.100 -0.094 0.000 0.789 227 G HN 0.888 nan 8.290 nan 0.000 0.535 228 T N -4.444 110.045 114.554 -0.108 0.000 2.894 228 T HA 0.359 4.709 4.350 0.000 0.000 0.309 228 T C 0.853 175.524 174.700 -0.048 0.000 1.208 228 T CA -0.625 61.390 62.100 -0.140 0.000 1.016 228 T CB 1.538 70.335 68.868 -0.119 0.000 1.192 228 T HN 0.046 nan 8.240 nan 0.000 0.491 229 H N 1.535 120.592 119.070 -0.022 0.000 2.325 229 H HA -0.133 4.423 4.556 0.000 0.000 0.293 229 H C 1.611 176.925 175.328 -0.024 0.000 1.106 229 H CA 2.456 58.493 56.048 -0.017 0.000 1.247 229 H CB -0.322 29.434 29.762 -0.010 0.000 1.359 229 H HN 0.715 nan 8.280 nan 0.000 0.488 230 D N 0.213 120.684 120.400 0.118 0.000 2.144 230 D HA -0.103 4.537 4.640 0.000 0.000 0.199 230 D C 2.268 178.569 176.300 0.003 0.000 0.984 230 D CA 1.734 55.760 54.000 0.043 0.000 0.834 230 D CB -0.090 40.723 40.800 0.021 0.000 0.955 230 D HN 0.473 nan 8.370 nan 0.000 0.465 231 S N 0.700 116.386 115.700 -0.022 0.000 2.414 231 S HA -0.092 4.379 4.470 0.000 0.000 0.227 231 S C 2.053 176.615 174.600 -0.064 0.000 1.022 231 S CA 0.109 58.270 58.200 -0.065 0.000 0.958 231 S CB -0.411 62.727 63.200 -0.103 0.000 0.797 231 S HN 0.117 nan 8.310 nan 0.000 0.493 232 L N 1.183 122.389 121.223 -0.029 0.000 2.012 232 L HA 0.050 4.390 4.340 0.000 0.000 0.210 232 L C 2.216 179.078 176.870 -0.014 0.000 1.073 232 L CA 1.436 56.264 54.840 -0.020 0.000 0.748 232 L CB -1.028 41.048 42.059 0.027 0.000 0.891 232 L HN 0.306 nan 8.230 nan 0.000 0.431 233 L N 0.013 121.239 121.223 0.004 0.000 1.970 233 L HA -0.251 4.090 4.340 0.000 0.000 0.212 233 L C 2.533 179.400 176.870 -0.006 0.000 1.071 233 L CA 2.022 56.865 54.840 0.005 0.000 0.751 233 L CB -0.980 41.085 42.059 0.009 0.000 0.889 233 L HN 0.414 nan 8.230 nan 0.000 0.432 234 E N -1.016 119.173 120.200 -0.018 0.000 2.097 234 E HA -0.289 4.062 4.350 0.000 0.000 0.196 234 E C 2.101 178.691 176.600 -0.018 0.000 1.000 234 E CA 1.353 57.741 56.400 -0.019 0.000 0.804 234 E CB -0.280 29.395 29.700 -0.042 0.000 0.740 234 E HN 0.634 nan 8.360 nan 0.000 0.454 235 A N 0.842 123.624 122.820 -0.063 0.000 1.873 235 A HA -0.083 4.237 4.320 0.000 0.000 0.215 235 A C 2.457 180.030 177.584 -0.019 0.000 1.186 235 A CA 1.614 53.598 52.037 -0.088 0.000 0.616 235 A CB -1.165 17.734 19.000 -0.169 0.000 0.823 235 A HN 0.381 nan 8.150 nan 0.000 0.442 236 G N -0.938 107.855 108.800 -0.012 0.000 2.469 236 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 236 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 236 G C 1.630 176.508 174.900 -0.036 0.000 1.136 236 G CA 1.169 46.293 45.100 0.040 0.000 0.759 236 G HN 0.621 nan 8.290 nan 0.000 0.562 237 Q N -1.185 118.596 119.800 -0.031 0.000 2.123 237 Q HA 0.017 4.357 4.340 0.000 0.000 0.199 237 Q C 2.157 178.114 176.000 -0.073 0.000 0.966 237 Q CA 0.778 56.533 55.803 -0.079 0.000 0.845 237 Q CB -0.201 28.521 28.738 -0.026 0.000 0.907 237 Q HN 0.530 nan 8.270 nan 0.000 0.439 238 F N 0.834 120.689 119.950 -0.159 0.000 2.102 238 F HA -0.254 4.273 4.527 0.000 0.000 0.298 238 F C 1.765 177.445 175.800 -0.201 0.000 1.105 238 F CA 1.119 59.029 58.000 -0.151 0.000 1.239 238 F CB 0.007 38.931 39.000 -0.127 0.000 0.991 238 F HN 0.026 nan 8.300 nan 0.000 0.474 239 I N 0.531 121.067 120.570 -0.057 0.000 2.252 239 I HA -0.212 3.958 4.170 0.000 0.000 0.245 239 I C 2.750 178.656 176.117 -0.352 0.000 1.102 239 I CA 1.390 62.594 61.300 -0.161 0.000 1.385 239 I CB -2.087 35.931 38.000 0.029 0.000 1.064 239 I HN 0.234 nan 8.210 nan 0.000 0.414 240 A N 0.607 123.053 122.820 -0.623 0.000 1.908 240 A HA -0.215 4.105 4.320 0.000 0.000 0.218 240 A C 2.441 179.739 177.584 -0.476 0.000 1.181 240 A CA 2.513 53.936 52.037 -1.024 0.000 0.627 240 A CB -1.134 17.087 19.000 -1.299 0.000 0.818 240 A HN 0.401 nan 8.150 nan 0.000 0.445 241 T N 0.570 114.907 114.554 -0.362 0.000 2.635 241 T HA -0.158 4.192 4.350 0.000 0.000 0.267 241 T C 1.836 176.378 174.700 -0.264 0.000 1.040 241 T CA 1.655 63.593 62.100 -0.271 0.000 1.156 241 T CB -0.463 68.251 68.868 -0.257 0.000 0.863 241 T HN 0.376 nan 8.240 nan 0.000 0.430 242 L N 0.548 121.564 121.223 -0.345 0.000 1.994 242 L HA -0.128 4.212 4.340 0.000 0.000 0.208 242 L C 2.828 179.593 176.870 -0.175 0.000 1.071 242 L CA 1.583 56.251 54.840 -0.288 0.000 0.745 242 L CB -0.612 41.203 42.059 -0.407 0.000 0.892 242 L HN 0.329 nan 8.230 nan 0.000 0.431 243 E N 0.111 120.209 120.200 -0.169 0.000 2.070 243 E HA -0.235 4.116 4.350 0.000 0.000 0.197 243 E C 1.794 178.359 176.600 -0.058 0.000 1.004 243 E CA 1.438 57.786 56.400 -0.086 0.000 0.805 243 E CB -0.158 29.535 29.700 -0.012 0.000 0.744 243 E HN 0.474 nan 8.360 nan 0.000 0.451 244 N N 0.298 118.952 118.700 -0.077 0.000 2.457 244 N HA -0.087 4.653 4.740 0.000 0.000 0.180 244 N C 1.649 177.138 175.510 -0.036 0.000 1.050 244 N CA 0.534 53.560 53.050 -0.039 0.000 0.906 244 N CB 0.024 38.486 38.487 -0.042 0.000 0.968 244 N HN 0.011 nan 8.380 nan 0.000 0.445 245 R N 1.257 121.725 120.500 -0.054 0.000 2.080 245 R HA 0.147 4.487 4.340 0.000 0.000 0.222 245 R C 1.799 178.090 176.300 -0.016 0.000 1.107 245 R CA 1.352 57.429 56.100 -0.039 0.000 0.980 245 R CB -0.235 30.030 30.300 -0.057 0.000 0.879 245 R HN 0.215 nan 8.270 nan 0.000 0.439 246 Q N -1.227 118.566 119.800 -0.013 0.000 2.163 246 Q HA 0.188 4.528 4.340 0.000 0.000 0.198 246 Q C 0.690 176.713 176.000 0.039 0.000 0.954 246 Q CA 0.867 56.681 55.803 0.018 0.000 0.851 246 Q CB 0.389 29.144 28.738 0.029 0.000 0.928 246 Q HN 0.588 nan 8.270 nan 0.000 0.459 247 G N 0.727 109.547 108.800 0.033 0.000 2.143 247 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 247 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 247 G C -0.160 174.825 174.900 0.141 0.000 0.991 247 G CA 0.177 45.317 45.100 0.067 0.000 0.689 247 G HN 0.176 nan 8.290 nan 0.000 0.522 248 L N -1.295 119.984 121.223 0.093 0.000 2.301 248 L HA 0.768 5.108 4.340 0.000 0.000 0.264 248 L C 0.253 177.062 176.870 -0.101 0.000 1.016 248 L CA -1.225 53.708 54.840 0.155 0.000 0.821 248 L CB 2.001 44.170 42.059 0.183 0.000 1.346 248 L HN -0.010 nan 8.230 nan 0.000 0.429 249 K N 0.213 120.474 120.400 -0.232 0.000 2.267 249 K HA 0.668 4.988 4.320 0.000 0.000 0.246 249 K C -1.304 175.291 176.600 -0.007 0.000 0.954 249 K CA -0.803 55.329 56.287 -0.259 0.000 0.824 249 K CB 2.700 34.833 32.500 -0.611 0.000 1.167 249 K HN 0.177 nan 8.250 nan 0.000 0.431 250 V N 1.691 121.635 119.914 0.049 0.000 2.539 250 V HA 0.357 4.477 4.120 0.000 0.000 0.292 250 V C 0.203 176.357 176.094 0.100 0.000 1.045 250 V CA -0.207 62.184 62.300 0.153 0.000 0.945 250 V CB 1.044 32.961 31.823 0.157 0.000 0.993 250 V HN 1.027 nan 8.190 nan 0.000 0.464 251 A N 2.957 125.848 122.820 0.118 0.000 2.610 251 A HA -0.202 4.119 4.320 0.000 0.000 0.299 251 A C 0.414 177.973 177.584 -0.042 0.000 1.487 251 A CA 0.705 52.737 52.037 -0.008 0.000 0.743 251 A CB -1.816 17.034 19.000 -0.249 0.000 1.070 251 A HN 1.722 nan 8.150 nan 0.000 0.439 252 C N 0.501 119.805 119.300 0.007 0.000 2.225 252 C HA 0.715 5.175 4.460 0.000 0.000 0.323 252 C C -0.456 174.435 174.990 -0.165 0.000 1.164 252 C CA -1.594 57.435 59.018 0.017 0.000 1.565 252 C CB 0.269 28.026 27.740 0.030 0.000 2.124 252 C HN 0.457 nan 8.230 nan 0.000 0.461 253 P HA -0.105 nan 4.420 nan 0.000 0.218 253 P C 1.176 178.123 177.300 -0.588 0.000 1.148 253 P CA 1.541 64.267 63.100 -0.624 0.000 0.822 253 P CB 0.264 31.186 31.700 -1.297 0.000 0.784 254 E N -0.223 119.618 120.200 -0.599 0.000 2.077 254 E HA -0.206 4.144 4.350 0.000 0.000 0.193 254 E C 2.063 178.574 176.600 -0.147 0.000 0.989 254 E CA 1.183 57.359 56.400 -0.373 0.000 0.800 254 E CB -0.689 28.886 29.700 -0.207 0.000 0.746 254 E HN 0.431 nan 8.360 nan 0.000 0.452 255 E N 0.450 120.580 120.200 -0.115 0.000 2.051 255 E HA -0.200 4.150 4.350 0.000 0.000 0.192 255 E C 1.991 178.570 176.600 -0.034 0.000 0.991 255 E CA 1.101 57.484 56.400 -0.028 0.000 0.799 255 E CB -0.128 29.578 29.700 0.011 0.000 0.748 255 E HN 0.215 nan 8.360 nan 0.000 0.449 256 I N 1.296 121.814 120.570 -0.087 0.000 2.127 256 I HA -0.298 3.872 4.170 0.000 0.000 0.241 256 I C 2.643 178.636 176.117 -0.207 0.000 1.075 256 I CA 1.265 62.483 61.300 -0.137 0.000 1.334 256 I CB -0.430 37.505 38.000 -0.108 0.000 1.040 256 I HN 0.234 nan 8.210 nan 0.000 0.405 257 A N 0.168 122.925 122.820 -0.104 0.000 1.884 257 A HA -0.342 3.978 4.320 0.000 0.000 0.219 257 A C 2.349 179.924 177.584 -0.015 0.000 1.197 257 A CA 2.339 54.381 52.037 0.009 0.000 0.637 257 A CB -1.330 17.800 19.000 0.216 0.000 0.827 257 A HN 0.571 nan 8.150 nan 0.000 0.450 258 Y N 0.550 120.793 120.300 -0.094 0.000 2.181 258 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 258 Y C 2.462 178.280 175.900 -0.137 0.000 1.146 258 Y CA 1.967 60.017 58.100 -0.084 0.000 1.164 258 Y CB -0.369 38.041 38.460 -0.084 0.000 0.982 258 Y HN 0.289 nan 8.280 nan 0.000 0.515 259 R N -0.279 120.043 120.500 -0.297 0.000 2.115 259 R HA -0.129 4.211 4.340 0.000 0.000 0.230 259 R C 1.922 177.978 176.300 -0.407 0.000 1.111 259 R CA 1.411 57.276 56.100 -0.392 0.000 0.976 259 R CB -0.195 29.947 30.300 -0.262 0.000 0.870 259 R HN 0.473 nan 8.270 nan 0.000 0.445 260 Q N 0.585 120.092 119.800 -0.488 0.000 2.444 260 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 260 Q C -0.008 175.721 176.000 -0.451 0.000 0.948 260 Q CA 0.297 55.713 55.803 -0.645 0.000 0.946 260 Q CB 0.539 28.431 28.738 -1.409 0.000 1.027 260 Q HN 0.254 nan 8.270 nan 0.000 0.513 261 K N -1.300 118.933 120.400 -0.278 0.000 3.281 261 K HA -0.176 4.144 4.320 0.000 0.000 0.295 261 K C 0.132 176.845 176.600 0.188 0.000 1.233 261 K CA 0.856 57.107 56.287 -0.060 0.000 0.866 261 K CB -1.826 30.654 32.500 -0.034 0.000 1.265 261 K HN 0.295 nan 8.250 nan 0.000 0.482 262 W N 1.206 122.529 121.300 0.039 0.000 2.584 262 W HA 0.201 4.862 4.660 0.001 0.000 0.264 262 W C 1.520 178.095 176.519 0.094 0.000 1.264 262 W CA 0.519 57.905 57.345 0.067 0.000 1.306 262 W CB -0.172 29.337 29.460 0.081 0.000 1.110 262 W HN 0.311 nan 8.180 nan 0.000 0.606 263 I N -1.090 119.673 120.570 0.320 0.000 2.865 263 I HA 0.447 4.617 4.170 0.000 0.000 0.302 263 I C -0.500 175.769 176.117 0.254 0.000 1.140 263 I CA -1.196 60.258 61.300 0.257 0.000 1.021 263 I CB 2.164 40.321 38.000 0.262 0.000 1.233 263 I HN -0.270 nan 8.210 nan 0.000 0.427 264 D N 3.718 124.243 120.400 0.209 0.000 2.529 264 D HA 0.560 5.200 4.640 0.000 0.000 0.273 264 D C 1.084 177.507 176.300 0.205 0.000 1.197 264 D CA -0.249 53.885 54.000 0.223 0.000 1.070 264 D CB 1.172 42.056 40.800 0.141 0.000 1.134 264 D HN 0.668 nan 8.370 nan 0.000 0.590 265 A N -0.052 122.880 122.820 0.186 0.000 1.877 265 A HA 0.015 4.335 4.320 0.000 0.000 0.216 265 A C 2.185 179.750 177.584 -0.033 0.000 1.186 265 A CA 2.560 54.597 52.037 0.001 0.000 0.620 265 A CB -1.529 17.492 19.000 0.035 0.000 0.822 265 A HN 0.695 nan 8.150 nan 0.000 0.443 266 A N -0.759 122.073 122.820 0.019 0.000 1.908 266 A HA -0.267 4.053 4.320 0.000 0.000 0.218 266 A C 2.129 179.723 177.584 0.017 0.000 1.181 266 A CA 1.899 53.944 52.037 0.013 0.000 0.627 266 A CB -0.618 18.400 19.000 0.029 0.000 0.818 266 A HN 0.673 nan 8.150 nan 0.000 0.445 267 Q N -1.322 118.504 119.800 0.043 0.000 2.084 267 Q HA -0.130 4.211 4.340 0.000 0.000 0.202 267 Q C 2.092 178.117 176.000 0.043 0.000 0.978 267 Q CA 1.404 57.246 55.803 0.065 0.000 0.844 267 Q CB -0.308 28.495 28.738 0.109 0.000 0.898 267 Q HN 0.575 nan 8.270 nan 0.000 0.426 268 L N 1.161 122.373 121.223 -0.019 0.000 2.083 268 L HA -0.185 4.155 4.340 0.000 0.000 0.209 268 L C 2.022 178.843 176.870 -0.081 0.000 1.083 268 L CA 1.840 56.623 54.840 -0.095 0.000 0.752 268 L CB -0.405 41.449 42.059 -0.341 0.000 0.899 268 L HN 0.193 nan 8.230 nan 0.000 0.433 269 E N -0.547 119.605 120.200 -0.079 0.000 2.051 269 E HA -0.305 4.045 4.350 0.000 0.000 0.192 269 E C 2.250 178.846 176.600 -0.007 0.000 0.991 269 E CA 1.480 57.848 56.400 -0.054 0.000 0.799 269 E CB -0.081 29.593 29.700 -0.044 0.000 0.748 269 E HN 0.454 nan 8.360 nan 0.000 0.449 270 K N 0.290 120.697 120.400 0.013 0.000 2.063 270 K HA -0.147 4.173 4.320 0.000 0.000 0.208 270 K C 2.107 178.744 176.600 0.063 0.000 1.048 270 K CA 1.129 57.438 56.287 0.037 0.000 0.928 270 K CB -0.077 32.450 32.500 0.044 0.000 0.713 270 K HN 0.158 nan 8.250 nan 0.000 0.442 271 L N -0.140 121.133 121.223 0.083 0.000 2.275 271 L HA -0.132 4.208 4.340 0.000 0.000 0.215 271 L C 2.360 179.305 176.870 0.125 0.000 1.119 271 L CA 0.928 55.851 54.840 0.138 0.000 0.790 271 L CB -0.329 41.845 42.059 0.192 0.000 0.919 271 L HN 0.287 nan 8.230 nan 0.000 0.443 272 A N -0.281 122.582 122.820 0.073 0.000 1.943 272 A HA 0.071 4.391 4.320 0.000 0.000 0.213 272 A C 2.566 180.187 177.584 0.062 0.000 1.181 272 A CA 0.979 53.055 52.037 0.065 0.000 0.653 272 A CB -0.452 18.553 19.000 0.008 0.000 0.833 272 A HN 0.309 nan 8.150 nan 0.000 0.451 273 A N 1.064 123.911 122.820 0.045 0.000 1.894 273 A HA -0.195 4.125 4.320 0.000 0.000 0.220 273 A C 0.212 177.826 177.584 0.049 0.000 1.237 273 A CA 2.394 54.454 52.037 0.039 0.000 0.660 273 A CB -1.984 17.035 19.000 0.032 0.000 0.835 273 A HN 0.480 nan 8.150 nan 0.000 0.461 274 P HA -0.000 nan 4.420 nan 0.000 0.226 274 P C 0.720 178.059 177.300 0.066 0.000 1.153 274 P CA 0.812 63.947 63.100 0.058 0.000 0.777 274 P CB -0.086 31.654 31.700 0.066 0.000 0.794 275 L N -1.893 119.385 121.223 0.090 0.000 2.769 275 L HA 0.356 4.696 4.340 0.000 0.000 0.240 275 L C 2.078 179.003 176.870 0.092 0.000 1.163 275 L CA -0.038 54.867 54.840 0.107 0.000 0.962 275 L CB -0.557 41.614 42.059 0.186 0.000 1.258 275 L HN -0.158 nan 8.230 nan 0.000 0.513 276 A N 0.212 123.071 122.820 0.065 0.000 2.019 276 A HA -0.139 4.182 4.320 0.000 0.000 0.219 276 A C 2.089 179.699 177.584 0.043 0.000 1.164 276 A CA 1.313 53.379 52.037 0.049 0.000 0.644 276 A CB -0.154 18.866 19.000 0.033 0.000 0.805 276 A HN 0.161 nan 8.150 nan 0.000 0.449 277 K N 0.403 120.826 120.400 0.039 0.000 2.555 277 K HA -0.032 4.288 4.320 0.000 0.000 0.193 277 K C 0.199 176.819 176.600 0.035 0.000 1.032 277 K CA 0.809 57.114 56.287 0.030 0.000 1.004 277 K CB -0.681 31.832 32.500 0.022 0.000 0.804 277 K HN 0.908 nan 8.250 nan 0.000 0.496 278 N N -3.132 115.599 118.700 0.052 0.000 2.761 278 N HA 0.268 5.008 4.740 0.000 0.000 0.283 278 N C 1.192 176.750 175.510 0.080 0.000 1.377 278 N CA -0.292 52.792 53.050 0.056 0.000 0.791 278 N CB 0.263 38.779 38.487 0.048 0.000 1.540 278 N HN -0.196 nan 8.380 nan 0.000 0.539 279 G N -0.607 108.238 108.800 0.075 0.000 2.476 279 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 279 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 279 G C 0.972 175.950 174.900 0.130 0.000 1.164 279 G CA 1.003 46.152 45.100 0.081 0.000 0.768 279 G HN 0.598 nan 8.290 nan 0.000 0.560 280 Y N 1.694 122.009 120.300 0.025 0.000 2.181 280 Y HA -0.022 4.528 4.550 0.000 0.000 0.288 280 Y C 2.880 178.846 175.900 0.110 0.000 1.146 280 Y CA 1.728 59.862 58.100 0.058 0.000 1.164 280 Y CB -0.367 38.110 38.460 0.029 0.000 0.982 280 Y HN 0.157 nan 8.280 nan 0.000 0.515 281 G N -0.994 107.945 108.800 0.232 0.000 2.408 281 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 281 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 281 G C 1.416 176.359 174.900 0.072 0.000 1.150 281 G CA 0.746 45.934 45.100 0.146 0.000 0.776 281 G HN 0.431 nan 8.290 nan 0.000 0.542 282 Q N -1.043 118.805 119.800 0.079 0.000 2.124 282 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 282 Q C 2.165 178.193 176.000 0.048 0.000 0.977 282 Q CA 1.274 57.107 55.803 0.051 0.000 0.850 282 Q CB -0.304 28.467 28.738 0.055 0.000 0.901 282 Q HN 0.610 nan 8.270 nan 0.000 0.429 283 Y N 1.293 121.543 120.300 -0.084 0.000 2.097 283 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 283 Y C 1.760 177.570 175.900 -0.150 0.000 1.152 283 Y CA 1.572 59.595 58.100 -0.128 0.000 1.136 283 Y CB -0.323 38.016 38.460 -0.201 0.000 0.975 283 Y HN 0.019 nan 8.280 nan 0.000 0.498 284 L N 0.169 121.302 121.223 -0.149 0.000 2.013 284 L HA -0.312 4.028 4.340 0.000 0.000 0.212 284 L C 2.488 179.215 176.870 -0.238 0.000 1.073 284 L CA 1.956 56.651 54.840 -0.242 0.000 0.753 284 L CB -0.772 41.213 42.059 -0.124 0.000 0.890 284 L HN 0.232 nan 8.230 nan 0.000 0.432 285 K N 0.070 120.383 120.400 -0.145 0.000 2.032 285 K HA -0.247 4.073 4.320 0.000 0.000 0.209 285 K C 2.206 178.707 176.600 -0.164 0.000 1.048 285 K CA 1.613 57.822 56.287 -0.131 0.000 0.927 285 K CB -0.349 32.108 32.500 -0.071 0.000 0.712 285 K HN 0.235 nan 8.250 nan 0.000 0.441 286 R N 1.542 121.941 120.500 -0.168 0.000 2.091 286 R HA -0.110 4.230 4.340 0.000 0.000 0.238 286 R C 2.350 178.521 176.300 -0.215 0.000 1.136 286 R CA 1.074 57.077 56.100 -0.163 0.000 0.959 286 R CB -0.328 29.889 30.300 -0.139 0.000 0.856 286 R HN 0.139 nan 8.270 nan 0.000 0.437 287 L N 0.701 121.727 121.223 -0.330 0.000 2.129 287 L HA -0.229 4.111 4.340 0.000 0.000 0.212 287 L C 2.184 178.938 176.870 -0.193 0.000 1.087 287 L CA 1.214 55.875 54.840 -0.298 0.000 0.757 287 L CB -0.427 41.406 42.059 -0.377 0.000 0.896 287 L HN 0.333 nan 8.230 nan 0.000 0.434 288 L N -0.576 120.506 121.223 -0.234 0.000 2.456 288 L HA -0.106 4.234 4.340 0.000 0.000 0.224 288 L C 1.543 178.363 176.870 -0.082 0.000 1.148 288 L CA 1.278 56.007 54.840 -0.185 0.000 0.825 288 L CB -0.560 41.383 42.059 -0.194 0.000 0.937 288 L HN 0.405 nan 8.230 nan 0.000 0.450 289 T N -4.621 109.882 114.554 -0.084 0.000 3.393 289 T HA 0.242 4.592 4.350 0.000 0.000 0.298 289 T C -0.088 174.574 174.700 -0.063 0.000 1.004 289 T CA -0.521 61.545 62.100 -0.058 0.000 0.956 289 T CB 0.150 68.987 68.868 -0.053 0.000 1.182 289 T HN 0.220 nan 8.240 nan 0.000 0.497 290 E N 1.040 121.193 120.200 -0.079 0.000 2.278 290 E HA 0.387 4.737 4.350 0.000 0.000 0.272 290 E C -1.287 175.234 176.600 -0.132 0.000 0.890 290 E CA -0.483 55.858 56.400 -0.098 0.000 0.770 290 E CB 1.747 31.385 29.700 -0.105 0.000 1.212 290 E HN 0.087 nan 8.360 nan 0.000 0.415 291 T N 3.013 117.461 114.554 -0.177 0.000 2.814 291 T HA 0.255 4.605 4.350 0.000 0.000 0.297 291 T C -0.525 173.920 174.700 -0.425 0.000 0.956 291 T CA -0.166 61.754 62.100 -0.300 0.000 1.123 291 T CB 0.705 69.360 68.868 -0.356 0.000 0.902 291 T HN 0.225 nan 8.240 nan 0.000 0.528 292 V N 5.489 125.174 119.914 -0.381 0.000 2.407 292 V HA 0.377 4.497 4.120 0.000 0.000 0.291 292 V C -0.623 175.289 176.094 -0.303 0.000 1.018 292 V CA -0.996 61.121 62.300 -0.305 0.000 0.842 292 V CB 0.573 32.314 31.823 -0.137 0.000 0.996 292 V HN 0.806 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 293 Y CA 0.000 58.091 58.100 -0.016 0.000 1.940 293 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758