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 1oop_1_A DATA FIRST_RESID 13 DATA SEQUENCE RVADTIGSGP VNSESIPALT AAETGHTSQV VPSDTMQTRH VKNYHSRSES DATA SEQUENCE TVENFLCRSA CVFYTTYENH DSDGDNFAYW VINTRQVAQL RRKLEMFTYA DATA SEQUENCE RFDLELTFVI TSTQEQPTVR GQDAPVLTHQ IMYVPPGGPV PTKVNSYSWQ DATA SEQUENCE TSTNPSVFWT EGSAPPRMSV PFIGIGNAYS MFYDGWARFD KQGTYGISTL DATA SEQUENCE NNMGTLYMRH VNDGGPGPIV STVRIYFKPK HVKTWVPRPP RLCQYQKAGN DATA SEQUENCE VNFEPTGVTE GRTDITTMKT T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.317 176.300 0.029 0.000 0.893 13 R CA 0.000 56.128 56.100 0.047 0.000 0.921 13 R CB 0.000 30.332 30.300 0.053 0.000 0.687 14 V N 1.169 121.098 119.914 0.026 0.000 3.134 14 V HA 0.911 5.031 4.120 0.000 0.000 0.313 14 V C 0.375 176.444 176.094 -0.043 0.000 1.069 14 V CA -0.136 62.163 62.300 -0.002 0.000 1.048 14 V CB 1.412 33.242 31.823 0.011 0.000 1.119 14 V HN 0.917 nan 8.190 nan 0.000 0.461 15 A N 1.470 124.262 122.820 -0.047 0.000 2.388 15 A HA 0.465 4.785 4.320 0.000 0.000 0.257 15 A C -0.045 177.475 177.584 -0.107 0.000 1.095 15 A CA -0.341 51.660 52.037 -0.060 0.000 0.791 15 A CB -0.307 18.671 19.000 -0.037 0.000 1.029 15 A HN 0.970 nan 8.150 nan 0.000 0.489 16 D N 0.779 121.113 120.400 -0.110 0.000 2.339 16 D HA 0.384 5.024 4.640 0.000 0.000 0.245 16 D C 0.514 176.742 176.300 -0.120 0.000 1.115 16 D CA 0.599 54.496 54.000 -0.171 0.000 0.917 16 D CB 1.118 41.845 40.800 -0.122 0.000 1.192 16 D HN 0.537 nan 8.370 nan 0.000 0.428 17 T N -0.115 114.338 114.554 -0.167 0.000 2.733 17 T HA 0.506 4.856 4.350 0.000 0.000 0.294 17 T C 0.087 174.777 174.700 -0.017 0.000 0.956 17 T CA -0.986 61.063 62.100 -0.086 0.000 0.987 17 T CB -0.218 68.597 68.868 -0.090 0.000 0.920 17 T HN 0.318 nan 8.240 nan 0.000 0.470 18 I N 2.936 123.544 120.570 0.064 0.000 2.474 18 I HA 0.697 4.867 4.170 0.000 0.000 0.287 18 I C 0.767 176.942 176.117 0.096 0.000 1.048 18 I CA -0.480 60.912 61.300 0.154 0.000 1.383 18 I CB 0.372 38.420 38.000 0.082 0.000 1.412 18 I HN 0.704 nan 8.210 nan 0.000 0.531 19 G N 4.568 113.437 108.800 0.115 0.000 2.441 19 G HA2 0.482 4.442 3.960 0.000 0.000 0.243 19 G HA3 0.482 4.442 3.960 0.000 0.000 0.243 19 G C -0.330 174.586 174.900 0.027 0.000 1.281 19 G CA -0.068 45.069 45.100 0.062 0.000 0.854 19 G HN 1.004 nan 8.290 nan 0.000 0.560 20 S N 0.533 116.243 115.700 0.017 0.000 2.627 20 S HA 0.903 5.373 4.470 0.000 0.000 0.283 20 S C 0.108 174.711 174.600 0.006 0.000 1.127 20 S CA -0.298 57.907 58.200 0.009 0.000 0.863 20 S CB 2.114 65.319 63.200 0.007 0.000 1.121 20 S HN 1.154 nan 8.310 nan 0.000 0.479 21 G N -0.266 108.536 108.800 0.003 0.000 3.243 21 G HA2 0.779 4.739 3.960 0.000 0.000 0.248 21 G HA3 0.779 4.739 3.960 0.000 0.000 0.248 21 G C -3.192 171.709 174.900 0.001 0.000 1.267 21 G CA -1.793 43.308 45.100 0.002 0.000 0.906 21 G HN 0.592 nan 8.290 nan 0.000 0.592 22 P HA 0.387 nan 4.420 nan 0.000 0.269 22 P C -0.644 176.656 177.300 0.000 0.000 1.211 22 P CA -0.120 62.980 63.100 0.000 0.000 0.781 22 P CB 1.013 32.713 31.700 0.000 0.000 0.877 23 V N 1.532 121.446 119.914 0.000 0.000 3.159 23 V HA 0.591 4.711 4.120 0.000 0.000 0.308 23 V C -0.425 175.669 176.094 0.000 0.000 1.190 23 V CA -0.462 61.838 62.300 0.000 0.000 1.037 23 V CB 2.443 34.267 31.823 0.001 0.000 1.060 23 V HN 0.605 nan 8.190 nan 0.000 0.437 24 N N 1.270 119.970 118.700 0.000 0.000 3.211 24 N HA 0.166 4.906 4.740 0.000 0.000 0.183 24 N C -0.841 174.669 175.510 -0.000 0.000 1.447 24 N CA 0.398 53.448 53.050 0.000 0.000 0.840 24 N CB 1.259 39.746 38.487 -0.000 0.000 1.611 24 N HN 0.927 nan 8.380 nan 0.000 0.610 25 S N -0.286 115.414 115.700 0.000 0.000 2.823 25 S HA 0.576 5.046 4.470 0.000 0.000 0.316 25 S C 0.302 174.903 174.600 0.000 0.000 1.116 25 S CA -0.551 57.649 58.200 0.000 0.000 0.911 25 S CB 2.101 65.302 63.200 0.000 0.000 1.276 25 S HN 0.172 nan 8.310 nan 0.000 0.565 26 E N 0.735 120.935 120.200 0.000 0.000 2.789 26 E HA 0.210 4.560 4.350 0.000 0.000 0.208 26 E C -0.572 176.028 176.600 0.000 0.000 0.988 26 E CA -0.155 56.245 56.400 0.000 0.000 1.092 26 E CB 0.928 30.628 29.700 -0.000 0.000 1.066 26 E HN 0.622 nan 8.360 nan 0.000 0.465 27 S N 0.948 116.649 115.700 0.001 0.000 2.442 27 S HA 0.495 4.965 4.470 0.000 0.000 0.297 27 S C -0.252 174.349 174.600 0.003 0.000 1.131 27 S CA -0.790 57.411 58.200 0.001 0.000 1.092 27 S CB 0.414 63.614 63.200 0.002 0.000 0.998 27 S HN 0.167 nan 8.310 nan 0.000 0.478 28 I N 2.945 123.517 120.570 0.003 0.000 2.555 28 I HA 0.412 4.582 4.170 0.000 0.000 0.275 28 I C -2.320 173.802 176.117 0.008 0.000 1.082 28 I CA -2.085 59.218 61.300 0.005 0.000 1.167 28 I CB 0.781 38.783 38.000 0.004 0.000 1.312 28 I HN 0.340 nan 8.210 nan 0.000 0.493 29 P HA -0.081 nan 4.420 nan 0.000 0.216 29 P C 1.722 179.032 177.300 0.017 0.000 1.153 29 P CA 1.314 64.422 63.100 0.014 0.000 0.848 29 P CB 0.377 32.084 31.700 0.012 0.000 0.787 30 A N -0.847 121.980 122.820 0.012 0.000 2.019 30 A HA -0.057 4.263 4.320 0.000 0.000 0.219 30 A C 1.116 178.708 177.584 0.013 0.000 1.164 30 A CA 0.881 52.924 52.037 0.011 0.000 0.644 30 A CB -1.122 17.883 19.000 0.007 0.000 0.805 30 A HN 0.144 nan 8.150 nan 0.000 0.449 31 L N -0.000 121.231 121.223 0.013 0.000 2.264 31 L HA 0.469 4.809 4.340 0.000 0.000 0.289 31 L C 0.353 177.234 176.870 0.018 0.000 1.044 31 L CA -0.346 54.502 54.840 0.013 0.000 0.807 31 L CB 1.560 43.624 42.059 0.009 0.000 1.192 31 L HN 0.240 nan 8.230 nan 0.000 0.425 32 T N 1.884 116.452 114.554 0.024 0.000 2.618 32 T HA 0.793 5.143 4.350 0.000 0.000 0.286 32 T C -1.621 173.095 174.700 0.028 0.000 1.027 32 T CA -0.279 61.840 62.100 0.032 0.000 1.063 32 T CB 1.874 70.780 68.868 0.064 0.000 1.440 32 T HN 0.559 nan 8.240 nan 0.000 0.505 33 A N 0.692 123.533 122.820 0.035 0.000 2.605 33 A HA 0.726 5.046 4.320 0.000 0.000 0.293 33 A C 0.794 178.407 177.584 0.049 0.000 1.216 33 A CA 0.129 52.183 52.037 0.029 0.000 0.742 33 A CB 0.354 19.362 19.000 0.013 0.000 1.170 33 A HN 1.090 nan 8.150 nan 0.000 0.443 34 A N 1.583 124.431 122.820 0.047 0.000 2.216 34 A HA 0.020 4.340 4.320 0.000 0.000 0.214 34 A C 1.457 179.067 177.584 0.044 0.000 1.160 34 A CA 1.619 53.688 52.037 0.053 0.000 0.725 34 A CB -0.233 18.785 19.000 0.031 0.000 0.784 34 A HN 0.774 nan 8.150 nan 0.000 0.472 35 E N -0.255 119.964 120.200 0.032 0.000 2.160 35 E HA -0.151 4.199 4.350 0.000 0.000 0.195 35 E C 2.161 178.779 176.600 0.030 0.000 0.991 35 E CA 1.692 58.106 56.400 0.024 0.000 0.810 35 E CB -0.552 29.158 29.700 0.016 0.000 0.742 35 E HN 0.819 nan 8.360 nan 0.000 0.466 36 T N -2.831 111.747 114.554 0.040 0.000 2.946 36 T HA -0.066 4.284 4.350 0.000 0.000 0.271 36 T C 1.679 176.419 174.700 0.067 0.000 1.104 36 T CA 0.797 62.923 62.100 0.043 0.000 1.114 36 T CB -0.408 68.477 68.868 0.027 0.000 0.867 36 T HN 0.318 nan 8.240 nan 0.000 0.513 37 G N 1.448 110.292 108.800 0.073 0.000 2.160 37 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 37 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 37 G C -0.118 174.842 174.900 0.100 0.000 1.022 37 G CA 0.248 45.386 45.100 0.064 0.000 0.741 37 G HN 1.070 nan 8.290 nan 0.000 0.508 38 H N 0.384 119.455 119.070 0.002 0.000 2.489 38 H HA 0.622 5.178 4.556 0.000 0.000 0.343 38 H C -0.304 175.024 175.328 0.001 0.000 1.086 38 H CA 0.227 56.276 56.048 0.003 0.000 1.198 38 H CB 1.413 31.177 29.762 0.004 0.000 1.490 38 H HN 0.030 nan 8.280 nan 0.000 0.504 39 T N 3.738 118.002 114.554 -0.484 0.000 2.814 39 T HA 0.033 4.383 4.350 0.000 0.000 0.297 39 T C 0.529 174.867 174.700 -0.603 0.000 0.956 39 T CA -0.105 61.762 62.100 -0.388 0.000 1.123 39 T CB 0.506 69.234 68.868 -0.232 0.000 0.902 39 T HN 0.605 nan 8.240 nan 0.000 0.528 40 S N 2.443 117.993 115.700 -0.249 0.000 2.549 40 S HA 0.004 4.474 4.470 0.000 0.000 0.286 40 S C 0.917 175.469 174.600 -0.081 0.000 1.314 40 S CA -0.457 57.694 58.200 -0.082 0.000 1.062 40 S CB 0.345 63.547 63.200 0.003 0.000 0.865 40 S HN 0.549 nan 8.310 nan 0.000 0.498 41 Q N 3.078 122.874 119.800 -0.007 0.000 2.217 41 Q HA 0.229 4.569 4.340 0.000 0.000 0.226 41 Q C 0.032 176.035 176.000 0.005 0.000 0.875 41 Q CA -0.139 55.661 55.803 -0.005 0.000 0.974 41 Q CB -0.090 28.663 28.738 0.024 0.000 1.079 41 Q HN 0.519 nan 8.270 nan 0.000 0.463 42 V N 1.290 121.207 119.914 0.005 0.000 3.032 42 V HA 0.072 4.192 4.120 0.000 0.000 0.307 42 V C 0.582 176.674 176.094 -0.003 0.000 1.097 42 V CA 0.076 62.379 62.300 0.005 0.000 1.191 42 V CB 0.995 32.821 31.823 0.005 0.000 0.964 42 V HN 0.212 nan 8.190 nan 0.000 0.494 43 V N 1.265 121.177 119.914 -0.002 0.000 3.114 43 V HA 0.485 4.605 4.120 0.000 0.000 0.308 43 V C -2.261 173.830 176.094 -0.006 0.000 1.168 43 V CA -1.815 60.481 62.300 -0.007 0.000 1.015 43 V CB 1.348 33.167 31.823 -0.008 0.000 1.050 43 V HN 0.514 nan 8.190 nan 0.000 0.433 44 P HA -0.189 nan 4.420 nan 0.000 0.217 44 P C 1.834 179.131 177.300 -0.004 0.000 1.158 44 P CA 2.795 65.890 63.100 -0.008 0.000 0.887 44 P CB -0.003 31.689 31.700 -0.013 0.000 0.792 45 S N -0.617 115.081 115.700 -0.003 0.000 2.423 45 S HA -0.229 4.241 4.470 0.000 0.000 0.238 45 S C 1.452 176.054 174.600 0.002 0.000 1.028 45 S CA 1.719 59.920 58.200 0.001 0.000 1.000 45 S CB -1.209 61.994 63.200 0.005 0.000 0.797 45 S HN 0.290 nan 8.310 nan 0.000 0.487 46 D N 1.265 121.666 120.400 0.002 0.000 2.269 46 D HA -0.019 4.621 4.640 0.000 0.000 0.208 46 D C 1.835 178.137 176.300 0.003 0.000 0.963 46 D CA 1.658 55.660 54.000 0.004 0.000 0.864 46 D CB -0.185 40.618 40.800 0.006 0.000 0.936 46 D HN 0.719 nan 8.370 nan 0.000 0.505 47 T N -2.740 111.815 114.554 0.001 0.000 3.058 47 T HA 0.294 4.644 4.350 0.000 0.000 0.278 47 T C 0.620 175.320 174.700 0.000 0.000 0.974 47 T CA -0.462 61.638 62.100 0.001 0.000 0.893 47 T CB 0.271 69.139 68.868 0.001 0.000 1.138 47 T HN 0.106 nan 8.240 nan 0.000 0.529 48 M N -0.567 119.033 119.600 -0.000 0.000 2.773 48 M HA 0.522 5.002 4.480 0.000 0.000 0.270 48 M C -2.119 174.181 176.300 0.000 0.000 1.238 48 M CA -0.905 54.395 55.300 -0.000 0.000 0.832 48 M CB 1.817 34.416 32.600 -0.002 0.000 1.672 48 M HN -0.247 nan 8.290 nan 0.000 0.480 49 Q N 1.559 121.360 119.800 0.001 0.000 2.307 49 Q HA 0.402 4.742 4.340 0.000 0.000 0.259 49 Q C -0.793 175.208 176.000 0.002 0.000 0.998 49 Q CA 0.073 55.877 55.803 0.002 0.000 0.923 49 Q CB 1.497 30.236 28.738 0.002 0.000 1.196 49 Q HN 0.594 nan 8.270 nan 0.000 0.416 50 T N 2.535 117.092 114.554 0.004 0.000 2.929 50 T HA 0.464 4.814 4.350 0.000 0.000 0.284 50 T C -0.091 174.616 174.700 0.012 0.000 1.014 50 T CA -0.703 61.399 62.100 0.004 0.000 1.051 50 T CB 0.825 69.696 68.868 0.004 0.000 1.028 50 T HN 0.588 nan 8.240 nan 0.000 0.485 51 R N 1.348 121.853 120.500 0.009 0.000 2.782 51 R HA 0.471 4.811 4.340 0.000 0.000 0.258 51 R C -0.189 176.138 176.300 0.045 0.000 1.055 51 R CA -0.933 55.183 56.100 0.026 0.000 1.065 51 R CB 0.695 31.001 30.300 0.011 0.000 1.172 51 R HN 0.652 nan 8.270 nan 0.000 0.510 52 H N 0.741 119.792 119.070 -0.032 0.000 2.548 52 H HA 0.344 4.900 4.556 0.000 0.000 0.331 52 H C -1.278 174.015 175.328 -0.058 0.000 1.093 52 H CA -0.438 55.584 56.048 -0.044 0.000 1.367 52 H CB 1.324 31.063 29.762 -0.039 0.000 1.455 52 H HN 0.271 nan 8.280 nan 0.000 0.519 53 V N 6.300 125.827 119.914 -0.644 0.000 2.525 53 V HA 0.148 4.268 4.120 0.000 0.000 0.299 53 V C -0.463 175.216 176.094 -0.692 0.000 1.034 53 V CA -0.915 61.076 62.300 -0.515 0.000 0.863 53 V CB 1.751 33.394 31.823 -0.300 0.000 0.999 53 V HN 0.725 nan 8.190 nan 0.000 0.423 54 K N 3.685 123.731 120.400 -0.590 0.000 2.273 54 K HA 0.304 4.624 4.320 0.000 0.000 0.287 54 K C -0.101 176.042 176.600 -0.762 0.000 1.089 54 K CA -0.293 55.636 56.287 -0.596 0.000 0.909 54 K CB 0.400 32.639 32.500 -0.435 0.000 1.123 54 K HN 0.484 nan 8.250 nan 0.000 0.473 55 N N 2.414 120.735 118.700 -0.632 0.000 2.422 55 N HA 0.056 4.796 4.740 0.000 0.000 0.264 55 N C -0.368 174.806 175.510 -0.559 0.000 1.063 55 N CA 0.051 52.748 53.050 -0.589 0.000 0.959 55 N CB 0.589 38.831 38.487 -0.409 0.000 1.087 55 N HN 0.469 nan 8.380 nan 0.000 0.483 56 Y N 0.745 120.946 120.300 -0.164 0.000 2.458 56 Y HA 0.165 4.715 4.550 0.000 0.000 0.256 56 Y C 0.475 176.431 175.900 0.094 0.000 1.159 56 Y CA -0.388 57.702 58.100 -0.016 0.000 1.261 56 Y CB -0.353 38.120 38.460 0.022 0.000 1.119 56 Y HN 0.509 nan 8.280 nan 0.000 0.524 57 H N -0.009 119.110 119.070 0.083 0.000 2.964 57 H HA 0.171 4.727 4.556 0.000 0.000 0.328 57 H C 0.280 175.633 175.328 0.042 0.000 1.030 57 H CA 0.014 56.093 56.048 0.053 0.000 1.445 57 H CB 0.884 30.657 29.762 0.018 0.000 1.449 57 H HN 0.013 nan 8.280 nan 0.000 0.581 58 S N 1.835 117.631 115.700 0.160 0.000 2.578 58 S HA 0.266 4.736 4.470 0.000 0.000 0.301 58 S C 0.662 175.298 174.600 0.059 0.000 1.091 58 S CA -1.040 57.215 58.200 0.092 0.000 1.032 58 S CB 1.039 64.283 63.200 0.073 0.000 1.064 58 S HN 0.684 nan 8.310 nan 0.000 0.508 59 R N 1.746 122.272 120.500 0.042 0.000 2.568 59 R HA 0.130 4.470 4.340 0.000 0.000 0.288 59 R C 1.650 177.962 176.300 0.021 0.000 1.077 59 R CA 0.299 56.414 56.100 0.025 0.000 1.102 59 R CB -0.137 30.174 30.300 0.018 0.000 1.278 59 R HN 0.761 nan 8.270 nan 0.000 0.560 60 S N 0.864 116.578 115.700 0.025 0.000 2.374 60 S HA -0.238 4.232 4.470 0.000 0.000 0.227 60 S C 1.665 176.280 174.600 0.025 0.000 1.037 60 S CA 1.126 59.340 58.200 0.023 0.000 1.024 60 S CB -0.087 63.126 63.200 0.022 0.000 0.861 60 S HN 0.409 nan 8.310 nan 0.000 0.456 61 E N 1.068 121.283 120.200 0.025 0.000 2.511 61 E HA 0.032 4.382 4.350 0.000 0.000 0.196 61 E C 0.726 177.357 176.600 0.052 0.000 1.066 61 E CA 0.607 57.029 56.400 0.038 0.000 0.871 61 E CB 0.029 29.748 29.700 0.032 0.000 0.863 61 E HN 0.777 nan 8.360 nan 0.000 0.520 62 S N -0.350 115.368 115.700 0.030 0.000 2.568 62 S HA 0.010 4.480 4.470 0.000 0.000 0.232 62 S C 0.672 175.282 174.600 0.017 0.000 0.975 62 S CA -0.382 57.825 58.200 0.012 0.000 0.949 62 S CB 0.109 63.293 63.200 -0.027 0.000 0.829 62 S HN 0.142 nan 8.310 nan 0.000 0.479 63 T N -0.398 114.177 114.554 0.035 0.000 2.901 63 T HA 0.331 4.681 4.350 0.000 0.000 0.301 63 T C 1.435 176.171 174.700 0.060 0.000 1.012 63 T CA -0.533 61.582 62.100 0.024 0.000 1.135 63 T CB 1.030 69.907 68.868 0.016 0.000 0.936 63 T HN -0.056 nan 8.240 nan 0.000 0.539 64 V N 2.579 122.509 119.914 0.027 0.000 2.311 64 V HA -0.259 3.861 4.120 0.000 0.000 0.256 64 V C 2.780 178.920 176.094 0.077 0.000 1.077 64 V CA 2.702 65.032 62.300 0.049 0.000 1.067 64 V CB -0.956 30.780 31.823 -0.144 0.000 0.659 64 V HN 1.096 nan 8.190 nan 0.000 0.451 65 E N 0.208 120.417 120.200 0.015 0.000 2.051 65 E HA -0.206 4.144 4.350 0.000 0.000 0.192 65 E C 1.993 178.609 176.600 0.027 0.000 0.991 65 E CA 1.692 58.095 56.400 0.004 0.000 0.799 65 E CB -0.239 29.461 29.700 -0.001 0.000 0.748 65 E HN 0.622 nan 8.360 nan 0.000 0.449 66 N N -0.358 118.376 118.700 0.057 0.000 2.381 66 N HA -0.133 4.607 4.740 0.000 0.000 0.182 66 N C 1.460 177.037 175.510 0.112 0.000 1.025 66 N CA 0.690 53.776 53.050 0.061 0.000 0.888 66 N CB -0.217 38.306 38.487 0.060 0.000 0.965 66 N HN 0.229 nan 8.380 nan 0.000 0.438 67 F N 1.514 121.464 119.950 -0.001 0.000 2.128 67 F HA 0.069 4.596 4.527 0.000 0.000 0.295 67 F C 1.915 177.724 175.800 0.015 0.000 1.100 67 F CA 0.975 58.989 58.000 0.023 0.000 1.260 67 F CB -0.292 38.747 39.000 0.065 0.000 1.009 67 F HN -0.122 nan 8.300 nan 0.000 0.476 68 L N -0.844 120.284 121.223 -0.158 0.000 2.375 68 L HA 0.015 4.355 4.340 0.000 0.000 0.215 68 L C 1.317 178.062 176.870 -0.209 0.000 1.108 68 L CA 0.150 54.819 54.840 -0.285 0.000 0.830 68 L CB -0.413 41.530 42.059 -0.193 0.000 0.959 68 L HN 0.159 nan 8.230 nan 0.000 0.457 69 C N 2.610 121.832 119.300 -0.130 0.000 3.247 69 C HA 0.261 4.722 4.460 0.000 0.000 0.573 69 C C 0.624 175.559 174.990 -0.092 0.000 1.106 69 C CA -0.251 58.700 59.018 -0.112 0.000 1.209 69 C CB -2.076 25.613 27.740 -0.085 0.000 1.460 69 C HN 0.259 nan 8.230 nan 0.000 0.634 70 R N 2.076 122.515 120.500 -0.102 0.000 2.522 70 R HA 0.263 4.603 4.340 0.000 0.000 0.283 70 R C -0.334 175.932 176.300 -0.057 0.000 1.074 70 R CA -0.348 55.706 56.100 -0.077 0.000 0.925 70 R CB 1.827 32.081 30.300 -0.076 0.000 1.205 70 R HN 0.388 nan 8.270 nan 0.000 0.436 71 S N 1.449 117.125 115.700 -0.039 0.000 2.552 71 S HA 0.262 4.733 4.470 0.000 0.000 0.289 71 S C -0.243 174.411 174.600 0.091 0.000 1.304 71 S CA 0.071 58.284 58.200 0.021 0.000 1.063 71 S CB 0.782 63.957 63.200 -0.042 0.000 0.848 71 S HN 0.618 nan 8.310 nan 0.000 0.499 72 A N 2.422 125.347 122.820 0.176 0.000 2.398 72 A HA 0.508 4.828 4.320 0.000 0.000 0.301 72 A C -0.214 177.401 177.584 0.053 0.000 1.041 72 A CA -0.622 51.497 52.037 0.136 0.000 0.711 72 A CB 0.863 19.871 19.000 0.014 0.000 1.240 72 A HN 0.871 nan 8.150 nan 0.000 0.420 73 C N 3.097 122.340 119.300 -0.095 0.000 2.633 73 C HA 0.362 4.822 4.460 0.000 0.000 0.415 73 C C 1.675 176.423 174.990 -0.402 0.000 1.393 73 C CA 0.609 59.264 59.018 -0.606 0.000 1.700 73 C CB -0.944 26.498 27.740 -0.495 0.000 2.541 73 C HN 1.210 nan 8.230 nan 0.000 0.603 74 V N 3.681 123.279 119.914 -0.526 0.000 3.643 74 V HA 0.505 4.625 4.120 0.000 0.000 0.280 74 V C 0.175 176.064 176.094 -0.342 0.000 1.351 74 V CA 0.152 62.187 62.300 -0.443 0.000 1.073 74 V CB -0.922 30.471 31.823 -0.717 0.000 0.863 74 V HN 0.812 nan 8.190 nan 0.000 0.436 75 F N -0.064 119.463 119.950 -0.704 0.000 3.069 75 F HA 0.566 5.093 4.527 0.000 0.000 0.333 75 F C -1.955 173.496 175.800 -0.582 0.000 1.111 75 F CA -1.099 56.431 58.000 -0.784 0.000 0.868 75 F CB 1.073 39.222 39.000 -1.418 0.000 1.409 75 F HN 0.223 nan 8.300 nan 0.000 0.450 76 Y N 0.018 119.558 120.300 -1.265 0.000 2.620 76 Y HA 0.686 5.236 4.550 0.000 0.000 0.331 76 Y C -1.103 174.226 175.900 -0.951 0.000 1.173 76 Y CA -0.452 57.175 58.100 -0.789 0.000 1.076 76 Y CB 1.666 39.826 38.460 -0.500 0.000 1.336 76 Y HN 0.810 nan 8.280 nan 0.000 0.459 77 T N 0.691 115.154 114.554 -0.151 0.000 2.711 77 T HA 0.752 5.102 4.350 0.000 0.000 0.302 77 T C -1.311 173.450 174.700 0.102 0.000 1.373 77 T CA 0.088 62.140 62.100 -0.080 0.000 1.000 77 T CB 1.580 70.471 68.868 0.038 0.000 1.483 77 T HN 1.447 nan 8.240 nan 0.000 0.499 78 T N 0.202 114.820 114.554 0.108 0.000 2.883 78 T HA 0.862 5.212 4.350 0.000 0.000 0.296 78 T C -1.616 173.206 174.700 0.202 0.000 1.117 78 T CA -0.710 61.436 62.100 0.076 0.000 1.006 78 T CB 1.642 70.507 68.868 -0.005 0.000 1.191 78 T HN 0.957 nan 8.240 nan 0.000 0.508 79 Y N -1.944 118.400 120.300 0.075 0.000 2.656 79 Y HA 0.802 5.352 4.550 0.000 0.000 0.334 79 Y C -1.161 174.858 175.900 0.198 0.000 1.179 79 Y CA -1.323 56.837 58.100 0.101 0.000 1.050 79 Y CB 0.975 39.501 38.460 0.109 0.000 1.308 79 Y HN 0.777 nan 8.280 nan 0.000 0.456 80 E N 0.759 121.124 120.200 0.276 0.000 2.256 80 E HA 0.255 4.605 4.350 0.000 0.000 0.267 80 E C -1.450 175.232 176.600 0.137 0.000 0.892 80 E CA -1.322 55.184 56.400 0.178 0.000 0.775 80 E CB 2.087 31.840 29.700 0.088 0.000 1.207 80 E HN 0.557 nan 8.360 nan 0.000 0.420 81 N N 2.702 121.297 118.700 -0.176 0.000 2.482 81 N HA 0.070 4.810 4.740 0.000 0.000 0.242 81 N C -0.743 174.751 175.510 -0.026 0.000 1.100 81 N CA 0.874 53.714 53.050 -0.352 0.000 0.946 81 N CB -0.315 37.826 38.487 -0.577 0.000 1.227 81 N HN 0.551 nan 8.380 nan 0.000 0.508 82 H N 1.530 120.566 119.070 -0.056 0.000 2.963 82 H HA -0.157 4.399 4.556 0.000 0.000 0.190 82 H C -1.171 174.167 175.328 0.015 0.000 1.144 82 H CA 0.431 56.469 56.048 -0.017 0.000 0.820 82 H CB -1.010 28.732 29.762 -0.033 0.000 1.698 82 H HN 0.659 nan 8.280 nan 0.000 0.294 83 D N -0.561 119.955 120.400 0.194 0.000 10.092 83 D HA -0.007 4.633 4.640 0.000 0.000 0.312 83 D C -0.930 175.436 176.300 0.109 0.000 2.843 83 D CA 1.441 55.484 54.000 0.071 0.000 2.551 83 D CB -0.356 40.468 40.800 0.039 0.000 1.086 83 D HN 0.651 nan 8.370 nan 0.000 0.830 84 S N 2.184 117.932 115.700 0.081 0.000 2.474 84 S HA 0.577 5.047 4.470 0.000 0.000 0.321 84 S C 0.348 174.995 174.600 0.078 0.000 1.080 84 S CA -0.729 57.529 58.200 0.096 0.000 1.106 84 S CB 2.061 65.332 63.200 0.118 0.000 0.984 84 S HN 0.584 nan 8.310 nan 0.000 0.464 85 D N 1.387 121.841 120.400 0.090 0.000 1.931 85 D HA -0.133 4.507 4.640 0.000 0.000 0.201 85 D C 1.147 177.414 176.300 -0.055 0.000 1.305 85 D CA 1.854 55.904 54.000 0.083 0.000 1.398 85 D CB -1.301 39.588 40.800 0.149 0.000 1.389 85 D HN 0.625 nan 8.370 nan 0.000 0.614 86 G N 0.915 109.669 108.800 -0.077 0.000 2.558 86 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 86 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 86 G C 0.938 175.710 174.900 -0.213 0.000 1.567 86 G CA 1.203 46.201 45.100 -0.169 0.000 0.950 86 G HN 0.253 nan 8.290 nan 0.000 0.517 87 D N 0.656 121.006 120.400 -0.083 0.000 5.834 87 D HA -0.330 4.310 4.640 0.000 0.000 0.205 87 D C 1.954 178.295 176.300 0.068 0.000 1.697 87 D CA 1.815 55.812 54.000 -0.005 0.000 0.814 87 D CB -0.550 40.267 40.800 0.028 0.000 0.832 87 D HN 0.434 nan 8.370 nan 0.000 0.753 88 N N -0.167 118.577 118.700 0.073 0.000 2.091 88 N HA -0.155 4.585 4.740 0.000 0.000 0.193 88 N C 0.667 176.382 175.510 0.343 0.000 1.021 88 N CA 1.477 54.652 53.050 0.209 0.000 0.862 88 N CB 0.030 38.665 38.487 0.248 0.000 1.018 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 F N -2.647 117.435 119.950 0.221 0.000 2.664 89 F HA 0.821 5.348 4.527 0.000 0.000 0.317 89 F C -1.078 174.823 175.800 0.169 0.000 1.108 89 F CA -1.322 56.772 58.000 0.156 0.000 0.957 89 F CB 1.179 40.330 39.000 0.252 0.000 1.365 89 F HN -0.255 nan 8.300 nan 0.000 0.475 90 A N 1.005 124.021 122.820 0.325 0.000 2.486 90 A HA 0.920 5.240 4.320 0.000 0.000 0.289 90 A C -1.916 175.820 177.584 0.253 0.000 1.176 90 A CA -0.686 51.454 52.037 0.171 0.000 0.757 90 A CB 1.590 20.693 19.000 0.171 0.000 1.337 90 A HN 1.502 nan 8.150 nan 0.000 0.423 91 Y N -3.279 117.037 120.300 0.026 0.000 2.609 91 Y HA 0.710 5.260 4.550 0.000 0.000 0.336 91 Y C -1.635 174.266 175.900 0.002 0.000 1.129 91 Y CA -1.361 56.571 58.100 -0.280 0.000 1.040 91 Y CB 1.084 39.045 38.460 -0.832 0.000 1.310 91 Y HN 0.952 nan 8.280 nan 0.000 0.460 92 W N 4.100 125.447 121.300 0.078 0.000 3.259 92 W HA 0.576 5.237 4.660 0.000 0.000 0.331 92 W C -2.030 174.463 176.519 -0.043 0.000 1.144 92 W CA -1.551 55.785 57.345 -0.015 0.000 1.227 92 W CB 1.795 31.198 29.460 -0.095 0.000 1.371 92 W HN 0.765 nan 8.180 nan 0.000 0.491 93 V N 7.683 127.312 119.914 -0.476 0.000 2.385 93 V HA 0.447 4.567 4.120 0.000 0.000 0.269 93 V C 0.243 175.593 176.094 -1.240 0.000 1.043 93 V CA -0.466 61.480 62.300 -0.589 0.000 0.906 93 V CB 0.034 31.654 31.823 -0.339 0.000 0.995 93 V HN 0.467 nan 8.190 nan 0.000 0.467 94 I N 7.846 127.771 120.570 -1.076 0.000 2.826 94 I HA 0.159 4.329 4.170 0.000 0.000 0.295 94 I C 0.663 176.284 176.117 -0.827 0.000 1.213 94 I CA 0.905 61.437 61.300 -1.280 0.000 1.436 94 I CB -0.158 37.590 38.000 -0.420 0.000 1.348 94 I HN 1.023 nan 8.210 nan 0.000 0.570 95 N N 3.451 121.684 118.700 -0.778 0.000 2.935 95 N HA 0.072 4.812 4.740 0.000 0.000 0.248 95 N C -0.374 175.099 175.510 -0.062 0.000 1.276 95 N CA -0.505 52.362 53.050 -0.305 0.000 0.906 95 N CB 1.660 39.965 38.487 -0.303 0.000 1.564 95 N HN 0.498 nan 8.380 nan 0.000 0.500 96 T N -1.493 113.050 114.554 -0.018 0.000 3.186 96 T HA 0.312 4.662 4.350 0.000 0.000 0.257 96 T C 0.818 175.480 174.700 -0.064 0.000 1.029 96 T CA -0.128 61.979 62.100 0.013 0.000 0.916 96 T CB -0.214 68.707 68.868 0.088 0.000 1.041 96 T HN 0.537 nan 8.240 nan 0.000 0.562 97 R N 0.436 120.880 120.500 -0.094 0.000 2.393 97 R HA 0.266 4.606 4.340 0.000 0.000 0.244 97 R C 1.644 177.852 176.300 -0.153 0.000 0.920 97 R CA 0.060 56.062 56.100 -0.164 0.000 1.076 97 R CB 0.190 30.389 30.300 -0.169 0.000 1.119 97 R HN 0.482 nan 8.270 nan 0.000 0.524 98 Q N 0.362 120.124 119.800 -0.063 0.000 2.360 98 Q HA 0.073 4.413 4.340 0.000 0.000 0.202 98 Q C 0.130 176.105 176.000 -0.041 0.000 0.915 98 Q CA 0.234 56.026 55.803 -0.020 0.000 0.943 98 Q CB 0.979 29.771 28.738 0.090 0.000 1.064 98 Q HN 0.086 nan 8.270 nan 0.000 0.511 99 V N -3.757 116.100 119.914 -0.094 0.000 2.769 99 V HA 0.678 4.798 4.120 0.000 0.000 0.312 99 V C 0.686 176.707 176.094 -0.121 0.000 1.061 99 V CA -0.488 61.758 62.300 -0.090 0.000 0.931 99 V CB 1.421 33.188 31.823 -0.093 0.000 1.010 99 V HN -0.003 nan 8.190 nan 0.000 0.433 100 A N 1.633 124.428 122.820 -0.042 0.000 1.840 100 A HA -0.058 4.262 4.320 0.000 0.000 0.214 100 A C 1.901 179.518 177.584 0.055 0.000 1.198 100 A CA 1.688 53.751 52.037 0.043 0.000 0.608 100 A CB -0.753 18.338 19.000 0.153 0.000 0.839 100 A HN 0.967 nan 8.150 nan 0.000 0.443 101 Q N -0.987 118.834 119.800 0.034 0.000 1.978 101 Q HA -0.273 4.067 4.340 0.000 0.000 0.211 101 Q C 2.139 178.141 176.000 0.003 0.000 1.013 101 Q CA 1.882 57.700 55.803 0.026 0.000 0.869 101 Q CB -0.569 28.172 28.738 0.004 0.000 0.953 101 Q HN 0.539 nan 8.270 nan 0.000 0.415 102 L N 0.981 122.183 121.223 -0.034 0.000 1.989 102 L HA -0.223 4.117 4.340 0.000 0.000 0.211 102 L C 2.509 179.367 176.870 -0.021 0.000 1.071 102 L CA 2.041 56.854 54.840 -0.046 0.000 0.749 102 L CB -0.624 41.404 42.059 -0.052 0.000 0.890 102 L HN 0.160 nan 8.230 nan 0.000 0.431 103 R N -0.573 119.895 120.500 -0.054 0.000 2.119 103 R HA -0.268 4.072 4.340 0.000 0.000 0.246 103 R C 2.559 178.885 176.300 0.042 0.000 1.146 103 R CA 2.176 58.228 56.100 -0.081 0.000 0.962 103 R CB -0.395 29.729 30.300 -0.293 0.000 0.863 103 R HN 0.398 nan 8.270 nan 0.000 0.442 104 R N 0.297 120.878 120.500 0.134 0.000 2.115 104 R HA -0.081 4.259 4.340 0.000 0.000 0.230 104 R C 1.867 178.265 176.300 0.164 0.000 1.111 104 R CA 1.497 57.738 56.100 0.237 0.000 0.976 104 R CB 0.093 30.546 30.300 0.255 0.000 0.870 104 R HN 0.233 nan 8.270 nan 0.000 0.445 105 K N 0.301 120.774 120.400 0.121 0.000 2.007 105 K HA -0.104 4.216 4.320 0.000 0.000 0.206 105 K C 2.132 178.869 176.600 0.228 0.000 1.047 105 K CA 1.286 57.666 56.287 0.156 0.000 0.937 105 K CB -0.228 32.217 32.500 -0.092 0.000 0.718 105 K HN 0.182 nan 8.250 nan 0.000 0.438 106 L N 1.525 122.858 121.223 0.183 0.000 2.079 106 L HA -0.192 4.148 4.340 0.000 0.000 0.210 106 L C 1.871 178.929 176.870 0.312 0.000 1.081 106 L CA 1.306 56.320 54.840 0.290 0.000 0.752 106 L CB -0.384 41.790 42.059 0.192 0.000 0.896 106 L HN 0.228 nan 8.230 nan 0.000 0.433 107 E N -0.368 119.956 120.200 0.206 0.000 2.526 107 E HA -0.112 4.238 4.350 0.000 0.000 0.198 107 E C 1.786 178.489 176.600 0.172 0.000 1.091 107 E CA 0.284 56.845 56.400 0.269 0.000 0.880 107 E CB -0.030 29.855 29.700 0.308 0.000 0.873 107 E HN 0.576 nan 8.360 nan 0.000 0.527 108 M N 0.044 119.567 119.600 -0.129 0.000 2.618 108 M HA 0.091 4.571 4.480 0.000 0.000 0.240 108 M C -0.515 175.308 176.300 -0.796 0.000 1.123 108 M CA 0.623 55.611 55.300 -0.521 0.000 1.060 108 M CB 0.347 32.492 32.600 -0.758 0.000 1.535 108 M HN -0.047 nan 8.290 nan 0.000 0.507 109 F N -2.073 118.003 119.950 0.210 0.000 2.576 109 F HA 0.321 4.848 4.527 0.000 0.000 0.313 109 F C 1.167 177.108 175.800 0.235 0.000 1.078 109 F CA -0.996 57.119 58.000 0.192 0.000 0.921 109 F CB 1.009 40.135 39.000 0.211 0.000 1.232 109 F HN -0.283 nan 8.300 nan 0.000 0.459 110 T N -0.314 114.411 114.554 0.285 0.000 2.851 110 T HA -0.005 4.345 4.350 0.000 0.000 0.262 110 T C -0.441 174.191 174.700 -0.114 0.000 1.043 110 T CA 1.382 63.504 62.100 0.036 0.000 1.140 110 T CB -0.181 68.462 68.868 -0.376 0.000 0.872 110 T HN 0.322 nan 8.240 nan 0.000 0.446 111 Y N -0.001 120.579 120.300 0.466 0.000 2.499 111 Y HA 0.718 5.268 4.550 0.000 0.000 0.347 111 Y C -0.110 176.122 175.900 0.553 0.000 0.987 111 Y CA -1.738 56.630 58.100 0.445 0.000 1.044 111 Y CB 1.707 40.371 38.460 0.339 0.000 1.245 111 Y HN 0.112 nan 8.280 nan 0.000 0.461 112 A N 2.236 125.454 122.820 0.663 0.000 2.594 112 A HA 0.884 5.204 4.320 0.000 0.000 0.295 112 A C -1.611 176.178 177.584 0.341 0.000 1.071 112 A CA -0.932 51.427 52.037 0.536 0.000 0.685 112 A CB 2.219 21.573 19.000 0.591 0.000 1.285 112 A HN 0.780 nan 8.150 nan 0.000 0.405 113 R N 0.535 121.135 120.500 0.167 0.000 2.574 113 R HA 0.769 5.109 4.340 0.000 0.000 0.288 113 R C -1.732 174.532 176.300 -0.061 0.000 1.004 113 R CA -0.460 55.458 56.100 -0.303 0.000 0.895 113 R CB 1.223 31.323 30.300 -0.334 0.000 1.191 113 R HN 1.226 nan 8.270 nan 0.000 0.444 114 F N -0.375 119.619 119.950 0.072 0.000 2.770 114 F HA 0.460 4.988 4.527 0.000 0.000 0.313 114 F C -1.614 174.313 175.800 0.210 0.000 1.154 114 F CA -1.347 56.730 58.000 0.129 0.000 0.923 114 F CB 0.720 39.790 39.000 0.116 0.000 1.301 114 F HN 0.251 nan 8.300 nan 0.000 0.449 115 D N 1.162 121.802 120.400 0.400 0.000 2.437 115 D HA 0.713 5.353 4.640 0.000 0.000 0.259 115 D C -0.837 175.615 176.300 0.254 0.000 1.118 115 D CA -0.191 53.971 54.000 0.270 0.000 1.017 115 D CB 2.052 42.991 40.800 0.231 0.000 1.120 115 D HN 0.595 nan 8.370 nan 0.000 0.541 116 L N 0.282 121.562 121.223 0.095 0.000 2.388 116 L HA 0.336 4.676 4.340 0.000 0.000 0.264 116 L C -0.446 176.375 176.870 -0.081 0.000 0.998 116 L CA -0.632 54.192 54.840 -0.026 0.000 0.817 116 L CB 2.532 44.486 42.059 -0.175 0.000 1.338 116 L HN 0.275 nan 8.230 nan 0.000 0.414 117 E N 3.029 123.170 120.200 -0.099 0.000 2.182 117 E HA 0.372 4.722 4.350 0.000 0.000 0.258 117 E C -1.673 174.878 176.600 -0.081 0.000 0.879 117 E CA -0.785 55.568 56.400 -0.077 0.000 0.754 117 E CB 1.536 31.196 29.700 -0.067 0.000 1.162 117 E HN 0.323 nan 8.360 nan 0.000 0.419 118 L N 3.443 124.605 121.223 -0.103 0.000 2.312 118 L HA 0.398 4.738 4.340 0.000 0.000 0.281 118 L C -0.165 176.574 176.870 -0.218 0.000 1.070 118 L CA 0.159 54.901 54.840 -0.164 0.000 0.805 118 L CB 1.864 43.788 42.059 -0.225 0.000 1.174 118 L HN 0.483 nan 8.230 nan 0.000 0.434 119 T N 2.696 117.086 114.554 -0.272 0.000 2.893 119 T HA 0.627 4.977 4.350 0.000 0.000 0.293 119 T C -0.927 173.598 174.700 -0.292 0.000 1.027 119 T CA -0.389 61.590 62.100 -0.202 0.000 0.988 119 T CB 1.049 69.848 68.868 -0.115 0.000 1.043 119 T HN 0.013 nan 8.240 nan 0.000 0.461 120 F N 1.185 121.130 119.950 -0.008 0.000 2.507 120 F HA 0.604 5.131 4.527 0.000 0.000 0.325 120 F C -0.234 175.465 175.800 -0.167 0.000 1.116 120 F CA -1.059 56.912 58.000 -0.048 0.000 0.930 120 F CB 1.797 40.692 39.000 -0.175 0.000 1.146 120 F HN 0.208 nan 8.300 nan 0.000 0.447 121 V N 5.420 125.421 119.914 0.145 0.000 2.357 121 V HA 0.432 4.553 4.120 0.000 0.000 0.284 121 V C -0.116 175.933 176.094 -0.075 0.000 1.018 121 V CA -0.590 61.702 62.300 -0.014 0.000 0.841 121 V CB 1.295 33.163 31.823 0.074 0.000 0.991 121 V HN 0.535 nan 8.190 nan 0.000 0.437 122 I N 5.249 125.680 120.570 -0.231 0.000 2.389 122 I HA 0.563 4.733 4.170 0.000 0.000 0.288 122 I C 0.137 176.245 176.117 -0.014 0.000 0.999 122 I CA -0.198 60.991 61.300 -0.185 0.000 1.129 122 I CB 2.087 39.836 38.000 -0.417 0.000 1.288 122 I HN 0.651 nan 8.210 nan 0.000 0.444 123 T N 1.088 115.636 114.554 -0.009 0.000 2.893 123 T HA 0.635 4.985 4.350 0.000 0.000 0.291 123 T C -0.399 174.324 174.700 0.038 0.000 1.028 123 T CA -0.809 61.311 62.100 0.034 0.000 0.995 123 T CB 2.012 70.873 68.868 -0.010 0.000 1.051 123 T HN 0.369 nan 8.240 nan 0.000 0.470 124 S N 0.623 116.366 115.700 0.071 0.000 2.566 124 S HA 0.858 5.328 4.470 0.000 0.000 0.298 124 S C -0.624 173.993 174.600 0.028 0.000 1.083 124 S CA -0.706 57.536 58.200 0.070 0.000 0.978 124 S CB 1.899 65.184 63.200 0.143 0.000 1.073 124 S HN 0.906 nan 8.310 nan 0.000 0.491 125 T N 2.007 116.566 114.554 0.009 0.000 2.909 125 T HA 0.390 4.740 4.350 0.000 0.000 0.299 125 T C -1.049 173.645 174.700 -0.010 0.000 1.073 125 T CA -0.664 61.433 62.100 -0.006 0.000 0.999 125 T CB 1.698 70.553 68.868 -0.021 0.000 1.098 125 T HN 0.502 nan 8.240 nan 0.000 0.477 126 Q N 1.267 121.061 119.800 -0.011 0.000 2.293 126 Q HA 0.320 4.660 4.340 0.000 0.000 0.251 126 Q C -0.328 175.662 176.000 -0.017 0.000 0.930 126 Q CA -0.167 55.627 55.803 -0.014 0.000 0.893 126 Q CB 1.067 29.798 28.738 -0.012 0.000 1.215 126 Q HN 0.530 nan 8.270 nan 0.000 0.425 127 E N 1.182 121.371 120.200 -0.018 0.000 2.222 127 E HA 0.062 4.412 4.350 0.000 0.000 0.267 127 E C 0.425 177.014 176.600 -0.018 0.000 0.963 127 E CA -0.587 55.802 56.400 -0.019 0.000 0.837 127 E CB 1.249 30.938 29.700 -0.020 0.000 1.183 127 E HN 0.557 nan 8.360 nan 0.000 0.403 128 Q N 0.354 120.144 119.800 -0.018 0.000 2.173 128 Q HA -0.112 4.228 4.340 0.000 0.000 0.208 128 Q C -1.225 174.764 176.000 -0.018 0.000 0.989 128 Q CA 1.323 57.116 55.803 -0.017 0.000 0.872 128 Q CB -1.321 27.408 28.738 -0.016 0.000 0.909 128 Q HN 0.349 nan 8.270 nan 0.000 0.420 129 P HA 0.018 nan 4.420 nan 0.000 0.241 129 P C 0.389 177.677 177.300 -0.020 0.000 1.760 129 P CA 0.280 63.367 63.100 -0.023 0.000 1.081 129 P CB -0.084 31.597 31.700 -0.031 0.000 1.975 130 T N -1.541 113.003 114.554 -0.016 0.000 2.684 130 T HA -0.107 4.243 4.350 0.000 0.000 0.267 130 T C 0.794 175.487 174.700 -0.010 0.000 1.036 130 T CA 0.485 62.577 62.100 -0.013 0.000 1.148 130 T CB -0.866 67.995 68.868 -0.011 0.000 0.863 130 T HN 0.140 nan 8.240 nan 0.000 0.436 131 V N 0.491 120.399 119.914 -0.010 0.000 3.494 131 V HA -0.113 4.008 4.120 0.000 0.000 0.500 131 V C -0.201 175.889 176.094 -0.006 0.000 0.682 131 V CA -0.326 61.970 62.300 -0.007 0.000 2.050 131 V CB -0.522 31.299 31.823 -0.004 0.000 2.483 131 V HN 0.717 nan 8.190 nan 0.000 0.507 132 R N 2.026 122.523 120.500 -0.005 0.000 2.486 132 R HA 0.646 4.986 4.340 0.000 0.000 0.286 132 R C 1.118 177.415 176.300 -0.004 0.000 0.999 132 R CA 0.327 56.424 56.100 -0.005 0.000 0.993 132 R CB 1.212 31.510 30.300 -0.004 0.000 1.084 132 R HN 2.179 nan 8.270 nan 0.000 0.487 133 G N 0.957 109.755 108.800 -0.004 0.000 2.160 133 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 133 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 133 G C -0.164 174.733 174.900 -0.005 0.000 1.008 133 G CA -0.140 44.957 45.100 -0.004 0.000 0.724 133 G HN 0.489 nan 8.290 nan 0.000 0.514 134 Q N 0.336 120.133 119.800 -0.005 0.000 2.281 134 Q HA 0.359 4.699 4.340 0.000 0.000 0.267 134 Q C -0.467 175.529 176.000 -0.007 0.000 1.053 134 Q CA 0.791 56.590 55.803 -0.006 0.000 0.905 134 Q CB 0.547 29.281 28.738 -0.006 0.000 1.195 134 Q HN 0.488 nan 8.270 nan 0.000 0.398 135 D N 2.447 122.842 120.400 -0.009 0.000 2.527 135 D HA 0.322 4.962 4.640 0.000 0.000 0.242 135 D C -1.425 174.867 176.300 -0.013 0.000 1.285 135 D CA -0.322 53.672 54.000 -0.010 0.000 0.886 135 D CB 0.494 41.289 40.800 -0.009 0.000 1.402 135 D HN 0.491 nan 8.370 nan 0.000 0.528 136 A N 3.335 126.146 122.820 -0.014 0.000 2.366 136 A HA 0.643 4.963 4.320 0.000 0.000 0.272 136 A C -1.875 175.698 177.584 -0.019 0.000 1.135 136 A CA -0.894 51.131 52.037 -0.020 0.000 0.804 136 A CB 0.042 19.027 19.000 -0.024 0.000 1.064 136 A HN 0.509 nan 8.150 nan 0.000 0.499 137 P HA 0.223 nan 4.420 nan 0.000 0.272 137 P C 0.051 177.339 177.300 -0.021 0.000 1.240 137 P CA -0.480 62.606 63.100 -0.022 0.000 0.791 137 P CB 0.499 32.184 31.700 -0.024 0.000 0.978 138 V N 2.331 122.231 119.914 -0.023 0.000 2.901 138 V HA 0.003 4.123 4.120 0.000 0.000 0.307 138 V C -0.124 175.962 176.094 -0.014 0.000 1.084 138 V CA 0.120 62.405 62.300 -0.024 0.000 1.184 138 V CB -0.176 31.619 31.823 -0.047 0.000 0.941 138 V HN 0.250 nan 8.190 nan 0.000 0.493 139 L N 5.947 127.179 121.223 0.016 0.000 2.312 139 L HA 0.458 4.798 4.340 0.000 0.000 0.281 139 L C 0.144 177.068 176.870 0.090 0.000 1.070 139 L CA -0.199 54.672 54.840 0.053 0.000 0.805 139 L CB 1.608 43.747 42.059 0.134 0.000 1.174 139 L HN 0.642 nan 8.230 nan 0.000 0.434 140 T N 1.662 116.261 114.554 0.075 0.000 2.807 140 T HA 0.444 4.794 4.350 0.000 0.000 0.279 140 T C -0.485 174.315 174.700 0.166 0.000 0.993 140 T CA -0.601 61.599 62.100 0.167 0.000 0.970 140 T CB 0.836 69.775 68.868 0.118 0.000 0.950 140 T HN 0.426 nan 8.240 nan 0.000 0.441 141 H N 1.669 120.866 119.070 0.211 0.000 2.595 141 H HA 0.568 5.124 4.556 0.000 0.000 0.346 141 H C -0.282 175.060 175.328 0.024 0.000 1.181 141 H CA -0.872 55.263 56.048 0.143 0.000 1.242 141 H CB 2.009 31.904 29.762 0.222 0.000 1.652 141 H HN 0.460 nan 8.280 nan 0.000 0.548 142 Q N 1.809 121.578 119.800 -0.051 0.000 2.305 142 Q HA 0.449 4.789 4.340 0.000 0.000 0.271 142 Q C -1.788 174.090 176.000 -0.203 0.000 1.046 142 Q CA -0.633 54.949 55.803 -0.369 0.000 0.798 142 Q CB 1.660 30.062 28.738 -0.560 0.000 1.286 142 Q HN 0.572 nan 8.270 nan 0.000 0.435 143 I N 4.150 124.584 120.570 -0.226 0.000 2.465 143 I HA 0.481 4.651 4.170 0.000 0.000 0.291 143 I C -0.587 175.521 176.117 -0.016 0.000 1.014 143 I CA -0.816 60.420 61.300 -0.108 0.000 1.093 143 I CB 2.082 39.897 38.000 -0.308 0.000 1.267 143 I HN 0.689 nan 8.210 nan 0.000 0.431 144 M N 6.818 126.488 119.600 0.117 0.000 2.395 144 M HA 0.427 4.907 4.480 0.000 0.000 0.307 144 M C -1.963 174.434 176.300 0.162 0.000 1.091 144 M CA -0.677 54.678 55.300 0.092 0.000 0.919 144 M CB 2.336 34.926 32.600 -0.016 0.000 1.662 144 M HN 0.566 nan 8.290 nan 0.000 0.440 145 Y N 4.661 124.982 120.300 0.035 0.000 2.328 145 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 145 Y C -1.615 174.281 175.900 -0.007 0.000 1.008 145 Y CA -0.626 57.506 58.100 0.054 0.000 1.129 145 Y CB 1.270 39.773 38.460 0.070 0.000 1.185 145 Y HN 0.421 nan 8.280 nan 0.000 0.476 146 V N 9.391 128.908 119.914 -0.661 0.000 2.293 146 V HA 0.343 4.463 4.120 0.000 0.000 0.275 146 V C -2.264 173.361 176.094 -0.782 0.000 1.021 146 V CA -2.062 59.891 62.300 -0.578 0.000 0.815 146 V CB 0.766 32.359 31.823 -0.383 0.000 1.025 146 V HN 0.744 nan 8.190 nan 0.000 0.448 147 P HA 0.171 nan 4.420 nan 0.000 0.269 147 P C -2.569 174.570 177.300 -0.269 0.000 1.215 147 P CA -1.119 61.727 63.100 -0.423 0.000 0.780 147 P CB -0.190 31.426 31.700 -0.139 0.000 0.898 148 P HA -0.022 nan 4.420 nan 0.000 0.258 148 P C 0.986 178.212 177.300 -0.124 0.000 1.172 148 P CA 1.758 64.773 63.100 -0.142 0.000 0.762 148 P CB -0.320 31.321 31.700 -0.100 0.000 0.764 149 G N 2.259 110.982 108.800 -0.128 0.000 2.259 149 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 149 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 149 G C 0.606 175.434 174.900 -0.120 0.000 1.001 149 G CA -0.268 44.769 45.100 -0.105 0.000 0.627 149 G HN 0.865 nan 8.290 nan 0.000 0.501 150 G N 1.626 110.331 108.800 -0.160 0.000 2.544 150 G HA2 0.535 4.495 3.960 0.000 0.000 0.242 150 G HA3 0.535 4.495 3.960 0.000 0.000 0.242 150 G C -1.398 173.374 174.900 -0.213 0.000 1.247 150 G CA -0.029 44.963 45.100 -0.180 0.000 0.840 150 G HN 0.362 nan 8.290 nan 0.000 0.578 151 P HA 0.131 nan 4.420 nan 0.000 0.271 151 P C -0.343 176.708 177.300 -0.416 0.000 1.226 151 P CA -0.117 62.846 63.100 -0.227 0.000 0.765 151 P CB 1.487 33.107 31.700 -0.132 0.000 0.835 152 V N 6.613 126.272 119.914 -0.426 0.000 2.539 152 V HA 0.311 4.431 4.120 0.000 0.000 0.292 152 V C -1.951 173.718 176.094 -0.708 0.000 1.045 152 V CA -2.227 59.678 62.300 -0.659 0.000 0.945 152 V CB 1.271 32.819 31.823 -0.459 0.000 0.993 152 V HN 0.531 nan 8.190 nan 0.000 0.464 153 P HA 0.228 nan 4.420 nan 0.000 0.269 153 P C 0.239 177.288 177.300 -0.418 0.000 1.215 153 P CA 0.024 62.597 63.100 -0.879 0.000 0.780 153 P CB 0.561 31.432 31.700 -1.383 0.000 0.898 154 T N -1.773 112.681 114.554 -0.167 0.000 2.975 154 T HA 0.211 4.561 4.350 0.000 0.000 0.257 154 T C 0.273 175.192 174.700 0.365 0.000 1.003 154 T CA -0.138 62.043 62.100 0.134 0.000 0.932 154 T CB 0.022 68.958 68.868 0.113 0.000 1.087 154 T HN 0.518 nan 8.240 nan 0.000 0.512 155 K N 0.518 121.079 120.400 0.269 0.000 2.607 155 K HA 0.497 4.817 4.320 0.000 0.000 0.287 155 K C 0.656 177.463 176.600 0.344 0.000 0.996 155 K CA -0.448 56.144 56.287 0.509 0.000 0.876 155 K CB 1.408 34.106 32.500 0.330 0.000 1.496 155 K HN -0.126 nan 8.250 nan 0.000 0.415 156 V N -1.458 118.704 119.914 0.413 0.000 2.794 156 V HA -0.233 3.887 4.120 0.000 0.000 0.260 156 V C 0.741 176.785 176.094 -0.083 0.000 1.103 156 V CA 1.800 64.173 62.300 0.122 0.000 1.125 156 V CB -1.420 30.447 31.823 0.073 0.000 0.702 156 V HN 0.895 nan 8.190 nan 0.000 0.494 157 N N -0.751 118.012 118.700 0.106 0.000 2.433 157 N HA 0.148 4.888 4.740 0.000 0.000 0.270 157 N C -0.164 175.481 175.510 0.226 0.000 1.354 157 N CA -0.040 53.073 53.050 0.104 0.000 0.889 157 N CB 0.221 38.747 38.487 0.065 0.000 1.285 157 N HN 0.415 nan 8.380 nan 0.000 0.503 158 S N 0.792 116.686 115.700 0.322 0.000 2.584 158 S HA 0.023 4.493 4.470 0.000 0.000 0.270 158 S C 1.115 175.812 174.600 0.161 0.000 1.346 158 S CA -0.556 57.757 58.200 0.188 0.000 1.018 158 S CB 0.213 63.393 63.200 -0.033 0.000 0.899 158 S HN 0.512 nan 8.310 nan 0.000 0.542 159 Y N 1.265 121.586 120.300 0.036 0.000 2.256 159 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 159 Y C 2.076 177.964 175.900 -0.020 0.000 1.155 159 Y CA 1.267 59.380 58.100 0.022 0.000 1.203 159 Y CB -1.716 36.738 38.460 -0.010 0.000 0.980 159 Y HN 0.592 nan 8.280 nan 0.000 0.530 160 S N -1.130 113.914 115.700 -1.094 0.000 2.462 160 S HA -0.250 4.220 4.470 0.000 0.000 0.243 160 S C 1.220 175.501 174.600 -0.532 0.000 1.003 160 S CA 1.146 58.787 58.200 -0.933 0.000 0.970 160 S CB -1.346 61.185 63.200 -1.115 0.000 0.762 160 S HN 0.709 nan 8.310 nan 0.000 0.510 161 W N 2.888 124.026 121.300 -0.269 0.000 2.961 161 W HA 0.083 4.743 4.660 0.000 0.000 0.240 161 W C 2.411 178.915 176.519 -0.024 0.000 1.305 161 W CA 0.193 57.455 57.345 -0.138 0.000 1.465 161 W CB -0.356 29.046 29.460 -0.098 0.000 1.135 161 W HN 0.565 nan 8.180 nan 0.000 0.688 162 Q N 0.371 120.255 119.800 0.140 0.000 2.488 162 Q HA -0.052 4.288 4.340 0.000 0.000 0.211 162 Q C 0.931 177.000 176.000 0.115 0.000 0.967 162 Q CA 1.236 57.121 55.803 0.137 0.000 0.926 162 Q CB -1.133 27.670 28.738 0.109 0.000 0.992 162 Q HN 0.189 nan 8.270 nan 0.000 0.506 163 T N -0.361 114.230 114.554 0.062 0.000 3.398 163 T HA -0.257 4.093 4.350 0.000 0.000 0.408 163 T C 0.891 175.626 174.700 0.060 0.000 0.769 163 T CA 0.681 62.810 62.100 0.047 0.000 2.018 163 T CB -2.309 66.628 68.868 0.114 0.000 1.703 163 T HN 0.658 nan 8.240 nan 0.000 0.639 164 S N -0.857 114.867 115.700 0.039 0.000 2.474 164 S HA -0.048 4.422 4.470 0.000 0.000 0.235 164 S C 1.547 176.169 174.600 0.036 0.000 0.997 164 S CA 1.008 59.233 58.200 0.043 0.000 0.949 164 S CB -0.073 63.150 63.200 0.037 0.000 0.766 164 S HN 0.761 nan 8.310 nan 0.000 0.517 165 T N 0.439 115.007 114.554 0.023 0.000 3.105 165 T HA 0.255 4.605 4.350 0.000 0.000 0.257 165 T C -0.015 174.703 174.700 0.030 0.000 0.949 165 T CA -0.467 61.647 62.100 0.023 0.000 0.959 165 T CB -0.187 68.686 68.868 0.008 0.000 1.205 165 T HN 0.268 nan 8.240 nan 0.000 0.496 166 N N 3.310 122.015 118.700 0.007 0.000 2.479 166 N HA 0.234 4.974 4.740 0.000 0.000 0.257 166 N C -2.557 173.000 175.510 0.079 0.000 1.232 166 N CA -1.170 51.895 53.050 0.025 0.000 0.920 166 N CB 0.278 38.733 38.487 -0.052 0.000 1.105 166 N HN 0.255 nan 8.380 nan 0.000 0.444 167 P HA 0.289 nan 4.420 nan 0.000 0.281 167 P C -0.878 176.504 177.300 0.136 0.000 1.249 167 P CA -0.299 62.882 63.100 0.135 0.000 0.810 167 P CB 1.095 32.877 31.700 0.137 0.000 1.008 168 S N 0.075 115.849 115.700 0.124 0.000 2.579 168 S HA 0.548 5.018 4.470 0.000 0.000 0.272 168 S C -0.750 173.875 174.600 0.042 0.000 1.141 168 S CA -0.581 57.649 58.200 0.049 0.000 0.843 168 S CB 1.561 64.755 63.200 -0.010 0.000 1.122 168 S HN 0.285 nan 8.310 nan 0.000 0.468 169 V N 1.376 121.237 119.914 -0.088 0.000 2.604 169 V HA 0.656 4.776 4.120 0.000 0.000 0.305 169 V C -1.486 174.491 176.094 -0.195 0.000 1.043 169 V CA -0.705 61.597 62.300 0.003 0.000 0.888 169 V CB 1.098 32.941 31.823 0.035 0.000 0.995 169 V HN 0.786 nan 8.190 nan 0.000 0.429 170 F N 2.919 122.969 119.950 0.166 0.000 2.426 170 F HA 0.641 5.168 4.527 0.000 0.000 0.348 170 F C -0.423 175.540 175.800 0.272 0.000 1.124 170 F CA -0.272 57.838 58.000 0.184 0.000 1.008 170 F CB 1.682 40.757 39.000 0.125 0.000 1.139 170 F HN 0.687 nan 8.300 nan 0.000 0.452 171 W N 3.799 125.209 121.300 0.184 0.000 2.998 171 W HA 0.629 5.289 4.660 0.000 0.000 0.335 171 W C -1.375 175.249 176.519 0.175 0.000 1.110 171 W CA -0.592 56.839 57.345 0.143 0.000 1.230 171 W CB 1.954 31.454 29.460 0.066 0.000 1.405 171 W HN 0.333 nan 8.180 nan 0.000 0.493 172 T N 4.649 118.797 114.554 -0.675 0.000 2.867 172 T HA 0.218 4.568 4.350 0.000 0.000 0.282 172 T C -0.342 173.573 174.700 -1.310 0.000 1.000 172 T CA -0.538 61.163 62.100 -0.665 0.000 1.042 172 T CB 1.144 69.804 68.868 -0.346 0.000 0.973 172 T HN 0.379 nan 8.240 nan 0.000 0.465 173 E N 0.759 120.505 120.200 -0.757 0.000 2.415 173 E HA 0.319 4.669 4.350 0.000 0.000 0.262 173 E C 1.142 177.504 176.600 -0.397 0.000 1.038 173 E CA 0.620 56.636 56.400 -0.639 0.000 0.921 173 E CB 0.414 30.044 29.700 -0.116 0.000 0.950 173 E HN 0.999 nan 8.360 nan 0.000 0.438 174 G N 1.889 110.580 108.800 -0.182 0.000 2.159 174 G HA2 -0.315 3.645 3.960 0.000 0.000 0.256 174 G HA3 -0.315 3.645 3.960 0.000 0.000 0.256 174 G C 0.535 175.423 174.900 -0.020 0.000 0.977 174 G CA 0.536 45.610 45.100 -0.043 0.000 0.652 174 G HN 0.592 nan 8.290 nan 0.000 0.531 175 S N -0.963 114.712 115.700 -0.042 0.000 2.651 175 S HA 0.755 5.225 4.470 0.000 0.000 0.246 175 S C 0.684 175.476 174.600 0.319 0.000 1.039 175 S CA 0.959 59.199 58.200 0.066 0.000 1.013 175 S CB 0.429 63.572 63.200 -0.095 0.000 0.861 175 S HN 2.390 nan 8.310 nan 0.000 0.485 176 A N 1.173 124.234 122.820 0.402 0.000 2.432 176 A HA 0.095 4.415 4.320 0.000 0.000 0.685 176 A C -2.685 175.105 177.584 0.343 0.000 0.141 176 A CA -0.763 51.460 52.037 0.309 0.000 0.039 176 A CB -2.306 16.807 19.000 0.188 0.000 3.967 176 A HN 0.406 nan 8.150 nan 0.000 0.547 177 P HA 0.094 nan 4.420 nan 0.000 0.255 177 P C -1.968 175.266 177.300 -0.109 0.000 1.141 177 P CA 0.314 63.332 63.100 -0.138 0.000 0.767 177 P CB -0.131 31.513 31.700 -0.095 0.000 0.726 178 P HA 0.136 nan 4.420 nan 0.000 0.271 178 P C -0.385 176.974 177.300 0.099 0.000 1.218 178 P CA 0.147 63.231 63.100 -0.027 0.000 0.780 178 P CB 0.998 32.637 31.700 -0.103 0.000 0.901 179 R N 1.876 122.447 120.500 0.118 0.000 2.604 179 R HA 0.657 4.997 4.340 0.000 0.000 0.270 179 R C -1.391 174.962 176.300 0.089 0.000 1.052 179 R CA -0.648 55.499 56.100 0.079 0.000 0.902 179 R CB 1.268 31.585 30.300 0.029 0.000 1.233 179 R HN 0.351 nan 8.270 nan 0.000 0.455 180 M N 0.754 120.392 119.600 0.062 0.000 2.664 180 M HA 0.444 4.924 4.480 0.000 0.000 0.279 180 M C -1.052 175.256 176.300 0.014 0.000 1.275 180 M CA -0.560 54.774 55.300 0.056 0.000 0.829 180 M CB 2.678 35.326 32.600 0.080 0.000 1.727 180 M HN 0.457 nan 8.290 nan 0.000 0.459 181 S N 0.279 115.989 115.700 0.016 0.000 2.503 181 S HA 0.886 5.356 4.470 0.000 0.000 0.301 181 S C -1.312 173.285 174.600 -0.006 0.000 1.087 181 S CA -0.786 57.415 58.200 0.003 0.000 1.042 181 S CB 1.874 65.093 63.200 0.030 0.000 1.043 181 S HN 0.452 nan 8.310 nan 0.000 0.489 182 V N 4.316 124.215 119.914 -0.025 0.000 2.709 182 V HA 0.494 4.614 4.120 0.000 0.000 0.308 182 V C -2.285 173.813 176.094 0.006 0.000 1.062 182 V CA -1.970 60.303 62.300 -0.044 0.000 0.901 182 V CB 2.145 33.894 31.823 -0.123 0.000 1.003 182 V HN 0.632 nan 8.190 nan 0.000 0.425 183 P HA 0.208 nan 4.420 nan 0.000 0.286 183 P C -0.739 176.605 177.300 0.072 0.000 1.293 183 P CA -0.463 62.677 63.100 0.068 0.000 0.770 183 P CB 0.432 32.157 31.700 0.042 0.000 1.206 184 F N 1.645 121.560 119.950 -0.059 0.000 2.462 184 F HA 0.209 4.736 4.527 0.000 0.000 0.360 184 F C 0.811 176.533 175.800 -0.130 0.000 1.134 184 F CA -0.641 57.250 58.000 -0.182 0.000 1.148 184 F CB -0.611 38.213 39.000 -0.293 0.000 1.147 184 F HN 0.087 nan 8.300 nan 0.000 0.550 185 I N 3.344 123.603 120.570 -0.517 0.000 3.812 185 I HA 0.399 4.569 4.170 0.000 0.000 0.320 185 I C 1.144 176.907 176.117 -0.589 0.000 1.276 185 I CA -0.181 60.869 61.300 -0.417 0.000 1.164 185 I CB -0.960 36.933 38.000 -0.178 0.000 1.009 185 I HN 0.521 nan 8.210 nan 0.000 0.431 186 G N 1.889 109.899 108.800 -1.317 0.000 2.630 186 G HA2 0.283 4.243 3.960 0.000 0.000 0.236 186 G HA3 0.283 4.243 3.960 0.000 0.000 0.236 186 G C 0.785 175.424 174.900 -0.436 0.000 1.248 186 G CA 0.088 44.678 45.100 -0.849 0.000 0.844 186 G HN 0.630 nan 8.290 nan 0.000 0.588 187 I N -0.839 119.633 120.570 -0.163 0.000 3.968 187 I HA 0.376 4.546 4.170 0.000 0.000 0.328 187 I C 1.066 177.174 176.117 -0.015 0.000 1.290 187 I CA 0.003 61.258 61.300 -0.076 0.000 1.163 187 I CB 0.145 38.111 38.000 -0.057 0.000 1.024 187 I HN 0.425 nan 8.210 nan 0.000 0.413 188 G N 1.223 110.037 108.800 0.025 0.000 2.583 188 G HA2 0.200 4.160 3.960 0.000 0.000 0.280 188 G HA3 0.200 4.160 3.960 0.000 0.000 0.280 188 G C -0.189 174.762 174.900 0.085 0.000 1.376 188 G CA -0.486 44.634 45.100 0.034 0.000 1.043 188 G HN 0.187 nan 8.290 nan 0.000 0.538 189 N N -0.111 118.574 118.700 -0.026 0.000 2.398 189 N HA 0.434 5.174 4.740 0.000 0.000 0.188 189 N C 0.228 175.596 175.510 -0.237 0.000 1.122 189 N CA 0.715 53.697 53.050 -0.112 0.000 0.866 189 N CB 0.763 39.124 38.487 -0.210 0.000 0.970 189 N HN 0.689 nan 8.380 nan 0.000 0.462 190 A N -0.795 121.984 122.820 -0.069 0.000 2.601 190 A HA 0.514 4.834 4.320 0.000 0.000 0.291 190 A C -1.816 175.913 177.584 0.243 0.000 1.075 190 A CA -0.747 51.242 52.037 -0.079 0.000 0.671 190 A CB 0.438 19.377 19.000 -0.102 0.000 1.277 190 A HN 0.008 nan 8.150 nan 0.000 0.417 191 Y N 0.637 121.140 120.300 0.339 0.000 2.319 191 Y HA 0.558 5.108 4.550 0.000 0.000 0.328 191 Y C 1.134 177.208 175.900 0.290 0.000 1.133 191 Y CA -0.277 57.968 58.100 0.241 0.000 1.265 191 Y CB 1.540 40.084 38.460 0.141 0.000 1.218 191 Y HN 0.505 nan 8.280 nan 0.000 0.508 192 S N 3.614 119.555 115.700 0.400 0.000 2.480 192 S HA 0.307 4.777 4.470 0.000 0.000 0.286 192 S C 0.774 175.470 174.600 0.161 0.000 1.180 192 S CA -0.721 57.697 58.200 0.364 0.000 1.075 192 S CB 0.365 63.745 63.200 0.300 0.000 0.996 192 S HN 0.578 nan 8.310 nan 0.000 0.487 193 M N 3.103 122.751 119.600 0.081 0.000 2.509 193 M HA 0.305 4.786 4.480 0.000 0.000 0.250 193 M C -0.768 175.096 176.300 -0.726 0.000 1.132 193 M CA 0.733 55.899 55.300 -0.224 0.000 1.080 193 M CB -0.642 31.863 32.600 -0.158 0.000 1.408 193 M HN 0.457 nan 8.290 nan 0.000 0.484 194 F N -0.974 118.987 119.950 0.019 0.000 2.613 194 F HA 0.459 4.986 4.527 0.000 0.000 0.310 194 F C -0.938 174.910 175.800 0.079 0.000 1.085 194 F CA -1.238 56.765 58.000 0.006 0.000 0.945 194 F CB 1.714 40.684 39.000 -0.050 0.000 1.298 194 F HN -0.087 nan 8.300 nan 0.000 0.455 195 Y N 2.099 122.417 120.300 0.030 0.000 2.325 195 Y HA 0.272 4.822 4.550 0.000 0.000 0.336 195 Y C -1.062 174.714 175.900 -0.208 0.000 1.130 195 Y CA -1.485 56.580 58.100 -0.059 0.000 1.264 195 Y CB 0.753 39.151 38.460 -0.103 0.000 1.128 195 Y HN 0.573 nan 8.280 nan 0.000 0.469 196 D N 3.806 123.936 120.400 -0.449 0.000 2.558 196 D HA 0.510 5.150 4.640 0.000 0.000 0.221 196 D C 0.131 175.960 176.300 -0.786 0.000 1.143 196 D CA 0.919 54.629 54.000 -0.485 0.000 1.010 196 D CB -0.186 40.507 40.800 -0.180 0.000 1.068 196 D HN 0.833 nan 8.370 nan 0.000 0.511 197 G N 0.943 108.974 108.800 -1.283 0.000 2.554 197 G HA2 0.385 4.345 3.960 0.000 0.000 0.306 197 G HA3 0.385 4.345 3.960 0.000 0.000 0.306 197 G C -1.396 172.940 174.900 -0.939 0.000 1.320 197 G CA -0.852 43.529 45.100 -1.199 0.000 0.800 197 G HN 0.127 nan 8.290 nan 0.000 0.481 198 W N -1.186 120.137 121.300 0.038 0.000 2.762 198 W HA 0.574 5.234 4.660 0.000 0.000 0.355 198 W C 0.759 177.361 176.519 0.139 0.000 1.124 198 W CA -0.042 57.390 57.345 0.145 0.000 1.141 198 W CB 2.164 31.685 29.460 0.103 0.000 1.432 198 W HN 0.758 nan 8.180 nan 0.000 0.586 199 A N 0.994 123.985 122.820 0.285 0.000 2.030 199 A HA 0.112 4.432 4.320 0.000 0.000 0.215 199 A C 0.783 178.327 177.584 -0.068 0.000 1.164 199 A CA 0.616 52.699 52.037 0.075 0.000 0.697 199 A CB -0.029 19.000 19.000 0.049 0.000 0.827 199 A HN 0.490 nan 8.150 nan 0.000 0.457 200 R N -1.783 118.716 120.500 -0.002 0.000 2.664 200 R HA 0.519 4.860 4.340 0.000 0.000 0.286 200 R C -0.431 175.777 176.300 -0.153 0.000 0.967 200 R CA -0.724 55.299 56.100 -0.129 0.000 0.933 200 R CB 0.633 30.937 30.300 0.006 0.000 1.146 200 R HN 0.170 nan 8.270 nan 0.000 0.468 201 F N 1.017 121.021 119.950 0.089 0.000 2.333 201 F HA -0.145 4.382 4.527 0.000 0.000 0.300 201 F C 1.627 177.425 175.800 -0.004 0.000 1.083 201 F CA 1.006 59.046 58.000 0.068 0.000 1.395 201 F CB -0.160 38.871 39.000 0.051 0.000 1.056 201 F HN 0.607 nan 8.300 nan 0.000 0.529 202 D N -0.318 120.142 120.400 0.099 0.000 2.340 202 D HA -0.026 4.614 4.640 0.000 0.000 0.220 202 D C 0.722 176.907 176.300 -0.192 0.000 1.039 202 D CA 0.091 54.078 54.000 -0.020 0.000 0.866 202 D CB -0.507 40.295 40.800 0.004 0.000 0.913 202 D HN 0.242 nan 8.370 nan 0.000 0.523 203 K N -1.726 118.499 120.400 -0.291 0.000 3.529 203 K HA -0.193 4.127 4.320 0.000 0.000 0.313 203 K C -0.086 176.228 176.600 -0.476 0.000 1.316 203 K CA 0.968 56.794 56.287 -0.768 0.000 0.988 203 K CB -1.254 30.438 32.500 -1.346 0.000 1.252 203 K HN 0.259 nan 8.250 nan 0.000 0.438 204 Q N 0.486 120.176 119.800 -0.184 0.000 2.368 204 Q HA 0.485 4.825 4.340 0.000 0.000 0.237 204 Q C 1.134 177.153 176.000 0.032 0.000 0.987 204 Q CA 1.273 57.036 55.803 -0.066 0.000 0.896 204 Q CB 1.285 30.003 28.738 -0.033 0.000 1.241 204 Q HN 0.406 nan 8.270 nan 0.000 0.485 205 G N 0.329 109.177 108.800 0.079 0.000 2.548 205 G HA2 -0.229 3.731 3.960 0.000 0.000 0.208 205 G HA3 -0.229 3.731 3.960 0.000 0.000 0.208 205 G C -0.236 174.794 174.900 0.215 0.000 1.308 205 G CA -0.298 44.876 45.100 0.122 0.000 0.924 205 G HN 0.895 nan 8.290 nan 0.000 0.540 206 T N -1.472 113.202 114.554 0.199 0.000 2.898 206 T HA 0.541 4.892 4.350 0.000 0.000 0.301 206 T C -0.271 174.639 174.700 0.350 0.000 1.049 206 T CA 0.955 63.188 62.100 0.222 0.000 1.095 206 T CB 1.226 70.164 68.868 0.117 0.000 0.976 206 T HN 1.892 nan 8.240 nan 0.000 0.539 207 Y N 1.659 122.040 120.300 0.136 0.000 2.477 207 Y HA 0.596 5.146 4.550 0.000 0.000 0.347 207 Y C 0.110 175.968 175.900 -0.070 0.000 0.981 207 Y CA 0.448 58.508 58.100 -0.067 0.000 1.033 207 Y CB 1.339 39.761 38.460 -0.065 0.000 1.245 207 Y HN 1.377 nan 8.280 nan 0.000 0.455 208 G N 4.008 112.138 108.800 -1.117 0.000 2.631 208 G HA2 -0.224 3.736 3.960 0.000 0.000 0.504 208 G HA3 -0.224 3.736 3.960 0.000 0.000 0.504 208 G C -0.038 174.752 174.900 -0.183 0.000 1.306 208 G CA -0.376 44.285 45.100 -0.732 0.000 0.897 208 G HN 1.137 nan 8.290 nan 0.000 0.520 209 I N 0.781 121.279 120.570 -0.120 0.000 2.300 209 I HA -0.138 4.032 4.170 0.000 0.000 0.252 209 I C 2.661 178.724 176.117 -0.091 0.000 1.119 209 I CA 2.857 64.115 61.300 -0.071 0.000 1.384 209 I CB -0.473 37.449 38.000 -0.130 0.000 1.062 209 I HN 0.699 nan 8.210 nan 0.000 0.426 210 S N -0.994 114.657 115.700 -0.082 0.000 2.474 210 S HA -0.173 4.297 4.470 0.000 0.000 0.235 210 S C 2.109 176.657 174.600 -0.085 0.000 0.997 210 S CA 1.430 59.583 58.200 -0.080 0.000 0.949 210 S CB -0.624 62.545 63.200 -0.051 0.000 0.766 210 S HN 0.770 nan 8.310 nan 0.000 0.517 211 T N 0.486 114.993 114.554 -0.079 0.000 2.881 211 T HA -0.000 4.350 4.350 0.000 0.000 0.270 211 T C 1.600 176.188 174.700 -0.188 0.000 1.068 211 T CA 1.065 63.106 62.100 -0.099 0.000 1.131 211 T CB -0.337 68.513 68.868 -0.030 0.000 0.871 211 T HN 0.426 nan 8.240 nan 0.000 0.479 212 L N 0.756 121.833 121.223 -0.244 0.000 2.209 212 L HA 0.196 4.536 4.340 0.000 0.000 0.207 212 L C 1.724 178.501 176.870 -0.156 0.000 1.094 212 L CA 0.269 54.967 54.840 -0.237 0.000 0.790 212 L CB -0.616 41.293 42.059 -0.251 0.000 0.932 212 L HN 0.386 nan 8.230 nan 0.000 0.447 213 N N 1.930 120.544 118.700 -0.143 0.000 2.396 213 N HA -0.126 4.614 4.740 0.000 0.000 0.287 213 N C -0.332 175.098 175.510 -0.133 0.000 1.316 213 N CA 0.239 53.205 53.050 -0.140 0.000 0.972 213 N CB 0.076 38.476 38.487 -0.144 0.000 1.341 213 N HN 0.135 nan 8.380 nan 0.000 0.487 214 N N 4.539 123.164 118.700 -0.125 0.000 2.700 214 N HA 0.119 4.859 4.740 0.000 0.000 0.242 214 N C -0.294 175.158 175.510 -0.098 0.000 1.541 214 N CA -0.320 52.662 53.050 -0.113 0.000 0.764 214 N CB 0.387 38.816 38.487 -0.096 0.000 1.319 214 N HN 0.502 nan 8.380 nan 0.000 0.518 215 M N -0.031 119.505 119.600 -0.107 0.000 2.419 215 M HA 0.373 4.853 4.480 0.000 0.000 0.252 215 M C 0.963 177.280 176.300 0.028 0.000 1.143 215 M CA -0.142 55.128 55.300 -0.050 0.000 0.985 215 M CB -0.653 31.894 32.600 -0.089 0.000 1.489 215 M HN 0.348 nan 8.290 nan 0.000 0.484 216 G N 1.155 109.910 108.800 -0.074 0.000 2.728 216 G HA2 -0.147 3.813 3.960 0.000 0.000 0.294 216 G HA3 -0.147 3.813 3.960 0.000 0.000 0.294 216 G C -0.768 174.042 174.900 -0.150 0.000 1.342 216 G CA -0.678 44.331 45.100 -0.150 0.000 0.866 216 G HN 0.310 nan 8.290 nan 0.000 0.534 217 T N -0.008 114.432 114.554 -0.190 0.000 2.900 217 T HA 0.630 4.980 4.350 0.000 0.000 0.295 217 T C -0.642 174.089 174.700 0.052 0.000 1.044 217 T CA -0.607 61.437 62.100 -0.094 0.000 0.995 217 T CB 2.018 70.844 68.868 -0.069 0.000 1.072 217 T HN 0.661 nan 8.240 nan 0.000 0.473 218 L N 2.204 123.513 121.223 0.143 0.000 2.334 218 L HA 0.628 4.968 4.340 0.000 0.000 0.275 218 L C -1.302 175.611 176.870 0.073 0.000 1.036 218 L CA -0.629 54.370 54.840 0.266 0.000 0.807 218 L CB 0.785 43.102 42.059 0.430 0.000 1.231 218 L HN 0.643 nan 8.230 nan 0.000 0.438 219 Y N 3.952 124.332 120.300 0.132 0.000 2.373 219 Y HA 0.652 5.202 4.550 0.000 0.000 0.336 219 Y C -0.076 175.955 175.900 0.218 0.000 0.979 219 Y CA -0.995 57.197 58.100 0.153 0.000 1.080 219 Y CB 1.857 40.224 38.460 -0.154 0.000 1.190 219 Y HN 0.394 nan 8.280 nan 0.000 0.446 220 M N 3.508 123.267 119.600 0.264 0.000 2.644 220 M HA 0.808 5.288 4.480 0.000 0.000 0.304 220 M C -1.002 175.070 176.300 -0.379 0.000 1.215 220 M CA -0.936 54.322 55.300 -0.072 0.000 0.871 220 M CB 2.847 35.258 32.600 -0.316 0.000 1.740 220 M HN 0.814 nan 8.290 nan 0.000 0.464 221 R N -0.219 119.908 120.500 -0.622 0.000 2.741 221 R HA 0.620 4.960 4.340 0.000 0.000 0.274 221 R C -1.743 174.333 176.300 -0.372 0.000 1.029 221 R CA -0.828 54.912 56.100 -0.599 0.000 0.880 221 R CB 1.133 31.001 30.300 -0.720 0.000 1.264 221 R HN 0.794 nan 8.270 nan 0.000 0.465 222 H N -0.762 118.274 119.070 -0.057 0.000 2.482 222 H HA 0.349 4.905 4.556 0.000 0.000 0.344 222 H C 0.476 175.706 175.328 -0.164 0.000 1.151 222 H CA -0.222 55.762 56.048 -0.107 0.000 1.300 222 H CB 2.104 31.827 29.762 -0.065 0.000 1.494 222 H HN 0.319 nan 8.280 nan 0.000 0.542 223 V N 0.746 120.661 119.914 0.002 0.000 2.581 223 V HA -0.059 4.061 4.120 0.000 0.000 0.240 223 V C 0.011 176.098 176.094 -0.012 0.000 1.054 223 V CA 0.476 62.772 62.300 -0.007 0.000 1.076 223 V CB -0.160 31.720 31.823 0.095 0.000 0.748 223 V HN 0.764 nan 8.190 nan 0.000 0.474 224 N N 2.493 121.191 118.700 -0.004 0.000 2.483 224 N HA 0.139 4.879 4.740 0.000 0.000 0.264 224 N C -0.740 174.734 175.510 -0.059 0.000 1.197 224 N CA -0.206 52.825 53.050 -0.032 0.000 0.927 224 N CB -0.198 38.266 38.487 -0.039 0.000 1.065 224 N HN 0.487 nan 8.380 nan 0.000 0.461 225 D N -0.452 119.902 120.400 -0.077 0.000 2.368 225 D HA 0.314 4.954 4.640 0.000 0.000 0.240 225 D C 0.860 177.052 176.300 -0.179 0.000 1.169 225 D CA -0.620 53.310 54.000 -0.116 0.000 0.906 225 D CB 0.110 40.845 40.800 -0.109 0.000 1.187 225 D HN 0.571 nan 8.370 nan 0.000 0.435 226 G N 0.114 108.745 108.800 -0.281 0.000 2.109 226 G HA2 0.394 4.354 3.960 0.000 0.000 0.249 226 G HA3 0.394 4.354 3.960 0.000 0.000 0.249 226 G C 0.555 175.246 174.900 -0.347 0.000 1.126 226 G CA -0.170 44.679 45.100 -0.419 0.000 0.923 226 G HN 0.619 nan 8.290 nan 0.000 0.439 227 G N 3.020 111.744 108.800 -0.127 0.000 2.557 227 G HA2 0.552 4.512 3.960 0.000 0.000 0.302 227 G HA3 0.552 4.512 3.960 0.000 0.000 0.302 227 G C -1.066 173.901 174.900 0.112 0.000 1.311 227 G CA -0.830 44.254 45.100 -0.027 0.000 1.030 227 G HN 0.410 nan 8.290 nan 0.000 0.509 228 P HA -0.017 nan 4.420 nan 0.000 0.210 228 P C 1.265 178.603 177.300 0.063 0.000 1.185 228 P CA 1.390 64.537 63.100 0.078 0.000 0.924 228 P CB -0.266 31.453 31.700 0.031 0.000 0.786 229 G N 0.842 109.658 108.800 0.027 0.000 2.442 229 G HA2 0.318 4.278 3.960 0.000 0.000 0.249 229 G HA3 0.318 4.278 3.960 0.000 0.000 0.249 229 G C -2.374 172.532 174.900 0.009 0.000 1.263 229 G CA -0.782 44.322 45.100 0.007 0.000 0.846 229 G HN 0.122 nan 8.290 nan 0.000 0.555 230 P HA 0.382 nan 4.420 nan 0.000 0.279 230 P C -0.592 176.694 177.300 -0.025 0.000 1.239 230 P CA -0.123 62.972 63.100 -0.008 0.000 0.789 230 P CB 1.663 33.350 31.700 -0.022 0.000 0.933 231 I N 1.897 122.440 120.570 -0.045 0.000 2.686 231 I HA 0.345 4.515 4.170 0.000 0.000 0.295 231 I C -0.491 175.599 176.117 -0.045 0.000 1.114 231 I CA -1.201 60.065 61.300 -0.056 0.000 1.038 231 I CB 2.711 40.655 38.000 -0.094 0.000 1.238 231 I HN 0.021 nan 8.210 nan 0.000 0.420 232 V N 3.856 123.757 119.914 -0.023 0.000 2.604 232 V HA 0.524 4.644 4.120 0.000 0.000 0.305 232 V C -0.324 175.745 176.094 -0.041 0.000 1.043 232 V CA -0.456 61.828 62.300 -0.027 0.000 0.888 232 V CB 1.935 33.738 31.823 -0.034 0.000 0.995 232 V HN 0.760 nan 8.190 nan 0.000 0.429 233 S N 2.068 117.680 115.700 -0.146 0.000 2.513 233 S HA 0.701 5.171 4.470 0.000 0.000 0.299 233 S C -0.272 174.135 174.600 -0.322 0.000 1.087 233 S CA -0.630 57.452 58.200 -0.196 0.000 1.012 233 S CB 1.993 65.085 63.200 -0.180 0.000 1.044 233 S HN 0.769 nan 8.310 nan 0.000 0.485 234 T N 1.900 116.354 114.554 -0.167 0.000 2.823 234 T HA 0.519 4.869 4.350 0.000 0.000 0.279 234 T C -0.675 173.993 174.700 -0.054 0.000 0.998 234 T CA -0.479 61.552 62.100 -0.116 0.000 0.994 234 T CB 1.298 70.067 68.868 -0.165 0.000 0.960 234 T HN 0.338 nan 8.240 nan 0.000 0.448 235 V N 4.172 124.115 119.914 0.049 0.000 2.334 235 V HA 0.420 4.540 4.120 0.000 0.000 0.281 235 V C 0.193 176.320 176.094 0.055 0.000 1.016 235 V CA -0.737 61.614 62.300 0.085 0.000 0.832 235 V CB 1.155 33.095 31.823 0.196 0.000 0.999 235 V HN 0.678 nan 8.190 nan 0.000 0.439 236 R N 4.726 125.237 120.500 0.018 0.000 2.312 236 R HA 0.634 4.974 4.340 0.000 0.000 0.311 236 R C -0.796 175.449 176.300 -0.092 0.000 1.004 236 R CA -0.378 55.674 56.100 -0.081 0.000 0.902 236 R CB 1.393 31.642 30.300 -0.085 0.000 1.073 236 R HN 0.610 nan 8.270 nan 0.000 0.457 237 I N 4.054 124.426 120.570 -0.330 0.000 2.354 237 I HA 0.261 4.431 4.170 0.000 0.000 0.292 237 I C -0.816 174.905 176.117 -0.661 0.000 0.989 237 I CA -0.710 60.376 61.300 -0.357 0.000 1.188 237 I CB 0.997 38.817 38.000 -0.300 0.000 1.342 237 I HN 0.449 nan 8.210 nan 0.000 0.457 238 Y N 5.581 125.738 120.300 -0.238 0.000 2.377 238 Y HA 0.524 5.074 4.550 0.000 0.000 0.339 238 Y C -0.386 175.586 175.900 0.120 0.000 1.011 238 Y CA -0.588 57.439 58.100 -0.122 0.000 1.093 238 Y CB 1.490 39.874 38.460 -0.125 0.000 1.201 238 Y HN 0.296 nan 8.280 nan 0.000 0.455 239 F N 2.285 122.228 119.950 -0.012 0.000 2.469 239 F HA 0.521 5.048 4.527 0.000 0.000 0.332 239 F C -0.234 175.537 175.800 -0.047 0.000 1.103 239 F CA -1.972 56.008 58.000 -0.034 0.000 0.979 239 F CB 2.121 41.107 39.000 -0.023 0.000 1.137 239 F HN 0.287 nan 8.300 nan 0.000 0.463 240 K N 5.215 125.660 120.400 0.074 0.000 2.656 240 K HA 0.480 4.800 4.320 0.000 0.000 0.241 240 K C -3.070 173.461 176.600 -0.116 0.000 0.967 240 K CA -1.760 54.506 56.287 -0.035 0.000 0.946 240 K CB 1.727 34.200 32.500 -0.045 0.000 1.164 240 K HN 0.154 nan 8.250 nan 0.000 0.459 241 P HA 0.108 nan 4.420 nan 0.000 0.271 241 P C -1.268 175.918 177.300 -0.189 0.000 1.216 241 P CA -0.205 62.711 63.100 -0.308 0.000 0.776 241 P CB 0.749 32.018 31.700 -0.718 0.000 0.881 242 K N 1.186 121.509 120.400 -0.130 0.000 2.508 242 K HA 0.318 4.638 4.320 0.000 0.000 0.260 242 K C -0.634 175.841 176.600 -0.208 0.000 0.949 242 K CA -0.817 55.281 56.287 -0.316 0.000 0.834 242 K CB 1.409 33.513 32.500 -0.659 0.000 1.365 242 K HN 0.579 nan 8.250 nan 0.000 0.437 243 H N -1.163 117.932 119.070 0.043 0.000 2.750 243 H HA -0.136 4.420 4.556 0.000 0.000 0.327 243 H C -0.543 174.817 175.328 0.053 0.000 1.199 243 H CA -0.333 55.736 56.048 0.035 0.000 1.149 243 H CB -1.572 28.215 29.762 0.042 0.000 1.543 243 H HN 0.048 nan 8.280 nan 0.000 0.427 244 V N 1.415 121.390 119.914 0.102 0.000 2.583 244 V HA 0.218 4.338 4.120 0.000 0.000 0.287 244 V C 0.713 176.763 176.094 -0.073 0.000 1.051 244 V CA 0.102 62.440 62.300 0.062 0.000 1.010 244 V CB 1.645 33.457 31.823 -0.019 0.000 0.988 244 V HN 0.311 nan 8.190 nan 0.000 0.478 245 K N 2.881 123.196 120.400 -0.143 0.000 2.482 245 K HA 0.631 4.951 4.320 0.000 0.000 0.251 245 K C -0.801 175.430 176.600 -0.615 0.000 0.936 245 K CA -0.543 55.472 56.287 -0.452 0.000 0.791 245 K CB 2.486 34.694 32.500 -0.486 0.000 1.213 245 K HN 0.864 nan 8.250 nan 0.000 0.428 246 T N -1.132 112.911 114.554 -0.852 0.000 2.916 246 T HA 0.582 4.932 4.350 0.000 0.000 0.298 246 T C -0.655 173.674 174.700 -0.619 0.000 1.031 246 T CA -0.888 60.825 62.100 -0.644 0.000 0.993 246 T CB 1.170 69.483 68.868 -0.925 0.000 1.045 246 T HN 0.448 nan 8.240 nan 0.000 0.454 247 W N 0.421 121.804 121.300 0.140 0.000 2.799 247 W HA 0.528 5.188 4.660 0.000 0.000 0.349 247 W C -0.377 176.318 176.519 0.293 0.000 1.100 247 W CA -1.244 56.228 57.345 0.212 0.000 1.174 247 W CB 1.605 31.215 29.460 0.250 0.000 1.427 247 W HN 0.718 nan 8.180 nan 0.000 0.547 248 V N 1.563 121.765 119.914 0.480 0.000 5.842 248 V HA -0.227 3.893 4.120 0.000 0.000 0.251 248 V C -1.859 174.384 176.094 0.249 0.000 0.667 248 V CA -0.362 62.127 62.300 0.315 0.000 0.844 248 V CB -1.865 30.132 31.823 0.291 0.000 0.924 248 V HN 0.262 nan 8.190 nan 0.000 0.443 249 P HA 0.359 nan 4.420 nan 0.000 0.269 249 P C -0.125 177.172 177.300 -0.005 0.000 1.209 249 P CA -0.009 63.172 63.100 0.135 0.000 0.776 249 P CB 0.864 32.639 31.700 0.125 0.000 0.876 250 R N 1.379 121.813 120.500 -0.110 0.000 2.855 250 R HA 0.746 5.086 4.340 0.000 0.000 0.266 250 R C -2.822 173.381 176.300 -0.162 0.000 1.034 250 R CA -2.479 53.533 56.100 -0.146 0.000 0.944 250 R CB -0.627 29.542 30.300 -0.217 0.000 1.219 250 R HN 0.163 nan 8.270 nan 0.000 0.474 251 P HA 0.186 nan 4.420 nan 0.000 0.269 251 P C -2.397 174.824 177.300 -0.131 0.000 1.209 251 P CA -0.936 62.083 63.100 -0.135 0.000 0.776 251 P CB -0.017 31.603 31.700 -0.133 0.000 0.876 252 P HA 0.183 nan 4.420 nan 0.000 0.271 252 P C -0.370 176.879 177.300 -0.085 0.000 1.218 252 P CA -0.370 62.681 63.100 -0.080 0.000 0.780 252 P CB 0.435 32.095 31.700 -0.066 0.000 0.901 253 R N 2.596 123.059 120.500 -0.062 0.000 2.484 253 R HA 0.057 4.397 4.340 0.000 0.000 0.293 253 R C 0.622 176.823 176.300 -0.165 0.000 1.023 253 R CA 0.509 56.526 56.100 -0.139 0.000 1.037 253 R CB -0.605 29.575 30.300 -0.199 0.000 0.951 253 R HN 0.536 nan 8.270 nan 0.000 0.418 254 L N 3.715 124.823 121.223 -0.192 0.000 2.194 254 L HA 0.141 4.481 4.340 0.000 0.000 0.197 254 L C 0.167 176.943 176.870 -0.157 0.000 1.106 254 L CA 0.376 55.123 54.840 -0.154 0.000 0.785 254 L CB 0.167 42.134 42.059 -0.154 0.000 0.960 254 L HN 0.659 nan 8.230 nan 0.000 0.465 255 C N 1.745 120.933 119.300 -0.187 0.000 2.657 255 C HA 0.086 4.546 4.460 0.000 0.000 0.420 255 C C 0.731 175.607 174.990 -0.190 0.000 1.323 255 C CA -0.975 57.971 59.018 -0.120 0.000 1.894 255 C CB 0.091 27.799 27.740 -0.054 0.000 2.681 255 C HN 0.405 nan 8.230 nan 0.000 0.613 256 Q N 0.608 120.343 119.800 -0.107 0.000 2.492 256 Q HA 0.178 4.518 4.340 0.000 0.000 0.238 256 Q C -0.619 175.301 176.000 -0.134 0.000 1.045 256 Q CA 0.292 56.020 55.803 -0.126 0.000 0.934 256 Q CB 0.282 29.017 28.738 -0.006 0.000 1.276 256 Q HN 0.677 nan 8.270 nan 0.000 0.521 257 Y N 0.547 120.885 120.300 0.063 0.000 2.301 257 Y HA 0.017 4.567 4.550 0.000 0.000 0.328 257 Y C 1.400 177.341 175.900 0.068 0.000 1.242 257 Y CA 0.105 58.248 58.100 0.072 0.000 1.323 257 Y CB 0.746 39.237 38.460 0.052 0.000 1.266 257 Y HN 0.453 nan 8.280 nan 0.000 0.527 258 Q N 0.678 120.630 119.800 0.253 0.000 2.534 258 Q HA 0.200 4.540 4.340 0.000 0.000 0.252 258 Q C -0.318 175.758 176.000 0.127 0.000 0.850 258 Q CA 0.584 56.479 55.803 0.154 0.000 0.974 258 Q CB 0.759 29.568 28.738 0.118 0.000 1.205 258 Q HN 0.470 nan 8.270 nan 0.000 0.593 259 K N -0.003 120.481 120.400 0.140 0.000 2.385 259 K HA 0.620 4.940 4.320 0.000 0.000 0.248 259 K C 0.269 176.909 176.600 0.065 0.000 0.955 259 K CA -0.237 56.104 56.287 0.090 0.000 0.816 259 K CB 1.857 34.407 32.500 0.083 0.000 1.250 259 K HN -0.040 nan 8.250 nan 0.000 0.434 260 A N 1.069 123.901 122.820 0.020 0.000 1.970 260 A HA 0.036 4.356 4.320 0.000 0.000 0.216 260 A C 1.524 179.088 177.584 -0.033 0.000 1.170 260 A CA 1.721 53.741 52.037 -0.029 0.000 0.645 260 A CB -0.393 18.587 19.000 -0.033 0.000 0.816 260 A HN 0.722 nan 8.150 nan 0.000 0.447 261 G N -0.312 108.484 108.800 -0.007 0.000 3.141 261 G HA2 0.349 4.309 3.960 0.000 0.000 0.218 261 G HA3 0.349 4.309 3.960 0.000 0.000 0.218 261 G C 0.102 175.008 174.900 0.011 0.000 1.170 261 G CA 0.452 45.544 45.100 -0.013 0.000 0.769 261 G HN 0.782 nan 8.290 nan 0.000 0.546 262 N N -2.499 116.230 118.700 0.048 0.000 3.308 262 N HA 0.194 4.934 4.740 0.000 0.000 0.276 262 N C 0.171 175.776 175.510 0.158 0.000 1.533 262 N CA -0.120 52.983 53.050 0.090 0.000 0.878 262 N CB 0.980 39.539 38.487 0.120 0.000 1.566 262 N HN 0.188 nan 8.380 nan 0.000 0.546 263 V N -3.260 116.783 119.914 0.216 0.000 3.596 263 V HA 0.396 4.516 4.120 0.000 0.000 0.289 263 V C -0.164 176.153 176.094 0.372 0.000 1.336 263 V CA -0.360 62.119 62.300 0.300 0.000 1.137 263 V CB -1.434 30.579 31.823 0.317 0.000 0.966 263 V HN 0.521 nan 8.190 nan 0.000 0.428 264 N N 3.529 122.393 118.700 0.274 0.000 2.219 264 N HA 0.198 4.938 4.740 0.000 0.000 0.263 264 N C -0.596 175.068 175.510 0.256 0.000 1.269 264 N CA 0.923 54.090 53.050 0.194 0.000 0.831 264 N CB -0.076 38.463 38.487 0.086 0.000 1.059 264 N HN 0.782 nan 8.380 nan 0.000 0.475 265 F N -1.733 118.243 119.950 0.044 0.000 2.662 265 F HA 0.554 5.081 4.527 0.000 0.000 0.312 265 F C -0.269 175.538 175.800 0.011 0.000 1.113 265 F CA -1.250 56.761 58.000 0.018 0.000 0.951 265 F CB 1.271 40.267 39.000 -0.006 0.000 1.344 265 F HN 0.176 nan 8.300 nan 0.000 0.462 266 E N 2.292 122.565 120.200 0.122 0.000 2.156 266 E HA 0.395 4.745 4.350 0.000 0.000 0.279 266 E C -2.521 174.190 176.600 0.184 0.000 0.965 266 E CA -2.047 54.375 56.400 0.037 0.000 0.789 266 E CB 1.419 31.146 29.700 0.045 0.000 1.098 266 E HN 0.359 nan 8.360 nan 0.000 0.397 267 P HA -0.097 nan 4.420 nan 0.000 0.264 267 P C -0.704 176.676 177.300 0.132 0.000 1.179 267 P CA 0.509 63.738 63.100 0.216 0.000 0.763 267 P CB 0.607 32.379 31.700 0.120 0.000 0.806 268 T N 0.500 115.119 114.554 0.108 0.000 2.894 268 T HA 0.610 4.960 4.350 0.000 0.000 0.309 268 T C -0.085 174.628 174.700 0.022 0.000 1.208 268 T CA -0.678 61.452 62.100 0.050 0.000 1.016 268 T CB 0.896 69.785 68.868 0.035 0.000 1.192 268 T HN 0.358 nan 8.240 nan 0.000 0.491 269 G N 1.845 110.652 108.800 0.012 0.000 2.432 269 G HA2 0.360 4.320 3.960 0.000 0.000 0.239 269 G HA3 0.360 4.320 3.960 0.000 0.000 0.239 269 G C 1.256 176.149 174.900 -0.011 0.000 1.291 269 G CA -0.156 44.946 45.100 0.002 0.000 0.863 269 G HN 0.829 nan 8.290 nan 0.000 0.560 270 V N 2.048 121.953 119.914 -0.015 0.000 2.380 270 V HA -0.051 4.069 4.120 0.000 0.000 0.251 270 V C 1.668 177.748 176.094 -0.025 0.000 1.063 270 V CA 2.438 64.724 62.300 -0.025 0.000 1.055 270 V CB -0.825 30.985 31.823 -0.021 0.000 0.657 270 V HN 0.987 nan 8.190 nan 0.000 0.455 271 T N -3.537 111.007 114.554 -0.017 0.000 2.665 271 T HA 0.335 4.685 4.350 0.000 0.000 0.303 271 T C -0.950 173.744 174.700 -0.011 0.000 1.334 271 T CA -0.935 61.156 62.100 -0.016 0.000 1.011 271 T CB 1.711 70.570 68.868 -0.015 0.000 1.573 271 T HN 0.071 nan 8.240 nan 0.000 0.492 272 E N -0.027 120.168 120.200 -0.009 0.000 2.345 272 E HA 0.534 4.884 4.350 0.000 0.000 0.259 272 E C 0.257 176.853 176.600 -0.006 0.000 1.117 272 E CA -0.410 55.986 56.400 -0.006 0.000 0.913 272 E CB 1.045 30.741 29.700 -0.006 0.000 1.057 272 E HN 0.799 nan 8.360 nan 0.000 0.432 273 G N 0.163 108.961 108.800 -0.004 0.000 2.552 273 G HA2 0.638 4.598 3.960 0.000 0.000 0.324 273 G HA3 0.638 4.598 3.960 0.000 0.000 0.324 273 G C -0.555 174.343 174.900 -0.003 0.000 1.217 273 G CA -0.595 44.503 45.100 -0.004 0.000 0.989 273 G HN 0.476 nan 8.290 nan 0.000 0.490 274 R N -2.404 118.094 120.500 -0.003 0.000 2.831 274 R HA 0.537 4.877 4.340 0.000 0.000 0.266 274 R C 0.967 177.265 176.300 -0.002 0.000 1.051 274 R CA -0.051 56.047 56.100 -0.003 0.000 0.943 274 R CB 0.580 30.877 30.300 -0.003 0.000 1.228 274 R HN 0.520 nan 8.270 nan 0.000 0.467 275 T N -2.200 112.353 114.554 -0.002 0.000 2.708 275 T HA -0.093 4.257 4.350 0.000 0.000 0.266 275 T C 0.103 174.802 174.700 -0.002 0.000 1.037 275 T CA 1.542 63.641 62.100 -0.002 0.000 1.146 275 T CB -0.696 68.172 68.868 -0.001 0.000 0.865 275 T HN 0.785 nan 8.240 nan 0.000 0.435 276 D N 0.041 120.440 120.400 -0.002 0.000 2.596 276 D HA 0.368 5.008 4.640 0.000 0.000 0.262 276 D C 0.726 177.024 176.300 -0.003 0.000 1.210 276 D CA -0.911 53.087 54.000 -0.002 0.000 0.873 276 D CB 0.535 41.334 40.800 -0.002 0.000 1.408 276 D HN 0.258 nan 8.370 nan 0.000 0.441 277 I N -2.986 117.582 120.570 -0.003 0.000 3.369 277 I HA 0.005 4.175 4.170 0.000 0.000 0.288 277 I C 0.681 176.796 176.117 -0.003 0.000 1.321 277 I CA 0.647 61.945 61.300 -0.003 0.000 1.358 277 I CB -0.591 37.408 38.000 -0.003 0.000 1.038 277 I HN 0.248 nan 8.210 nan 0.000 0.516 278 T N 0.367 114.919 114.554 -0.003 0.000 3.010 278 T HA 0.108 4.458 4.350 0.000 0.000 0.257 278 T C 0.706 175.405 174.700 -0.002 0.000 1.020 278 T CA 0.097 62.196 62.100 -0.002 0.000 0.938 278 T CB 0.099 68.966 68.868 -0.002 0.000 1.049 278 T HN 0.381 nan 8.240 nan 0.000 0.522 279 T N 3.398 117.951 114.554 -0.003 0.000 2.752 279 T HA 0.174 4.524 4.350 0.000 0.000 0.295 279 T C 1.134 175.833 174.700 -0.003 0.000 0.923 279 T CA -0.220 61.879 62.100 -0.003 0.000 1.112 279 T CB 0.748 69.615 68.868 -0.003 0.000 0.884 279 T HN 0.014 nan 8.240 nan 0.000 0.525 280 M N 1.312 120.910 119.600 -0.003 0.000 2.595 280 M HA 0.117 4.597 4.480 0.000 0.000 0.248 280 M C 0.555 176.853 176.300 -0.003 0.000 1.119 280 M CA 0.468 55.766 55.300 -0.003 0.000 1.079 280 M CB -0.858 31.740 32.600 -0.002 0.000 1.472 280 M HN 0.391 nan 8.290 nan 0.000 0.501 281 K N 1.882 122.280 120.400 -0.003 0.000 2.307 281 K HA 0.036 4.356 4.320 0.000 0.000 0.285 281 K C 0.491 177.089 176.600 -0.003 0.000 1.073 281 K CA 0.101 56.387 56.287 -0.002 0.000 0.996 281 K CB -0.044 32.455 32.500 -0.002 0.000 0.994 281 K HN 0.067 nan 8.250 nan 0.000 0.452 282 T N 2.822 117.374 114.554 -0.003 0.000 2.769 282 T HA 0.014 4.364 4.350 0.000 0.000 0.293 282 T C 0.680 175.378 174.700 -0.003 0.000 0.931 282 T CA -0.580 61.519 62.100 -0.003 0.000 1.139 282 T CB -0.202 68.663 68.868 -0.004 0.000 0.881 282 T HN 0.737 nan 8.240 nan 0.000 0.532 283 T N 0.000 114.552 114.554 -0.003 0.000 3.816 283 T HA 0.000 4.350 4.350 0.000 0.000 0.228 283 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 283 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 283 T HN 0.000 nan 8.240 nan 0.000 0.658