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 1inl_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTLKELEREL QPRQHLWYFE YYTGNNVGLF MKMNRVIYSG QSDIQRIDIF DATA SEQUENCE ENPDLGVVFA LDGITMTTEK DEFMYHEMLA HVPMFLHPNP KKVLIIGGGD DATA SEQUENCE GGTLREVLKH DSVEKAILCE VDGLVIEAAR KYLKQTSCGF DDPRAEIVIA DATA SEQUENCE NGAEYVRKFK NEFDVIIIDS XXXXXXXXXX LFTEEFYQAC YDALKEDGVF DATA SEQUENCE SAETEDPFYD IGWFKLAYRR ISKVFPITRV YLGFMTTYPS GMWSYTFASK DATA SEQUENCE GIDPIKDFDP EKVRKFNKEL KYYNEEVHVA SFALPNFVKK ELGLM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.006 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.303 30.300 0.005 0.000 0.687 3 T N -1.192 113.366 114.554 0.007 0.000 2.936 3 T HA 0.613 4.964 4.350 0.003 0.000 0.282 3 T C 1.491 176.197 174.700 0.009 0.000 1.003 3 T CA -0.244 61.861 62.100 0.008 0.000 1.005 3 T CB 1.110 69.983 68.868 0.008 0.000 1.097 3 T HN 0.596 nan 8.240 nan 0.000 0.532 4 L N 0.528 121.757 121.223 0.010 0.000 1.955 4 L HA -0.083 4.259 4.340 0.003 0.000 0.213 4 L C 3.075 179.952 176.870 0.012 0.000 1.072 4 L CA 1.544 56.391 54.840 0.011 0.000 0.755 4 L CB -0.496 41.571 42.059 0.014 0.000 0.888 4 L HN 0.762 nan 8.230 nan 0.000 0.432 5 K N 0.502 120.909 120.400 0.012 0.000 2.113 5 K HA -0.283 4.039 4.320 0.003 0.000 0.208 5 K C 1.911 178.518 176.600 0.010 0.000 1.047 5 K CA 1.938 58.233 56.287 0.012 0.000 0.928 5 K CB -0.151 32.357 32.500 0.013 0.000 0.716 5 K HN 0.380 nan 8.250 nan 0.000 0.446 6 E N 0.111 120.317 120.200 0.009 0.000 2.153 6 E HA -0.126 4.226 4.350 0.003 0.000 0.194 6 E C 1.847 178.451 176.600 0.007 0.000 0.988 6 E CA 0.738 57.143 56.400 0.007 0.000 0.811 6 E CB 0.079 29.782 29.700 0.007 0.000 0.746 6 E HN 0.320 nan 8.360 nan 0.000 0.466 7 L N 0.621 121.849 121.223 0.008 0.000 2.529 7 L HA 0.159 4.501 4.340 0.003 0.000 0.223 7 L C 0.478 177.353 176.870 0.008 0.000 1.113 7 L CA -0.077 54.767 54.840 0.007 0.000 0.861 7 L CB 0.098 42.161 42.059 0.007 0.000 1.012 7 L HN -0.017 nan 8.230 nan 0.000 0.461 8 E N 1.094 121.300 120.200 0.009 0.000 2.373 8 E HA 0.241 4.592 4.350 0.003 0.000 0.267 8 E C -0.245 176.361 176.600 0.010 0.000 1.032 8 E CA -0.169 56.238 56.400 0.011 0.000 0.889 8 E CB 0.880 30.588 29.700 0.013 0.000 0.984 8 E HN 0.074 nan 8.360 nan 0.000 0.425 9 R N 1.708 122.214 120.500 0.010 0.000 2.950 9 R HA 0.304 4.645 4.340 0.003 0.000 0.253 9 R C -0.677 175.629 176.300 0.010 0.000 1.168 9 R CA -1.173 54.932 56.100 0.009 0.000 1.014 9 R CB 0.365 30.669 30.300 0.007 0.000 1.228 9 R HN 0.420 nan 8.270 nan 0.000 0.487 10 E N 1.174 121.379 120.200 0.009 0.000 2.493 10 E HA -0.009 4.342 4.350 0.003 0.000 0.255 10 E C -0.442 176.165 176.600 0.012 0.000 0.999 10 E CA -0.045 56.362 56.400 0.011 0.000 0.934 10 E CB 0.071 29.776 29.700 0.009 0.000 0.940 10 E HN 0.179 nan 8.360 nan 0.000 0.473 11 L N 4.081 125.313 121.223 0.014 0.000 2.418 11 L HA 0.037 4.378 4.340 0.003 0.000 0.274 11 L C -0.339 176.541 176.870 0.016 0.000 1.135 11 L CA 0.709 55.559 54.840 0.017 0.000 0.870 11 L CB 0.243 42.315 42.059 0.021 0.000 1.154 11 L HN 0.476 nan 8.230 nan 0.000 0.462 12 Q N 6.471 126.280 119.800 0.016 0.000 2.271 12 Q HA 0.455 4.797 4.340 0.003 0.000 0.258 12 Q C -2.180 173.832 176.000 0.020 0.000 0.936 12 Q CA -1.902 53.910 55.803 0.014 0.000 0.909 12 Q CB 1.224 29.967 28.738 0.009 0.000 1.253 12 Q HN 0.515 nan 8.270 nan 0.000 0.440 13 P HA 0.135 nan 4.420 nan 0.000 0.271 13 P C -0.655 176.658 177.300 0.022 0.000 1.216 13 P CA 0.042 63.148 63.100 0.009 0.000 0.776 13 P CB 0.955 32.646 31.700 -0.016 0.000 0.881 14 R N 1.154 121.689 120.500 0.057 0.000 3.236 14 R HA 0.340 4.682 4.340 0.003 0.000 0.234 14 R C 0.518 176.875 176.300 0.095 0.000 1.541 14 R CA -0.678 55.463 56.100 0.069 0.000 1.038 14 R CB 0.610 30.893 30.300 -0.028 0.000 1.587 14 R HN 0.449 nan 8.270 nan 0.000 0.515 15 Q N 0.587 120.497 119.800 0.182 0.000 2.189 15 Q HA 0.114 4.456 4.340 0.003 0.000 0.221 15 Q C 0.413 176.689 176.000 0.460 0.000 0.848 15 Q CA 0.073 56.057 55.803 0.303 0.000 1.007 15 Q CB 0.359 29.314 28.738 0.362 0.000 1.116 15 Q HN 0.708 nan 8.270 nan 0.000 0.481 16 H N -0.366 118.726 119.070 0.036 0.000 2.654 16 H HA 0.325 4.883 4.556 0.003 0.000 0.264 16 H C -0.026 175.303 175.328 0.002 0.000 0.954 16 H CA -0.373 55.736 56.048 0.103 0.000 1.199 16 H CB 0.227 30.020 29.762 0.050 0.000 1.446 16 H HN 0.176 nan 8.280 nan 0.000 0.516 17 L N 1.146 121.946 121.223 -0.704 0.000 2.313 17 L HA 0.388 4.730 4.340 0.003 0.000 0.283 17 L C -1.399 175.017 176.870 -0.757 0.000 1.013 17 L CA -0.660 53.815 54.840 -0.608 0.000 0.816 17 L CB 1.233 42.908 42.059 -0.640 0.000 1.236 17 L HN 0.068 nan 8.230 nan 0.000 0.419 18 W N 2.097 123.375 121.300 -0.036 0.000 3.032 18 W HA 0.426 5.088 4.660 0.002 0.000 0.335 18 W C -0.956 175.613 176.519 0.082 0.000 1.154 18 W CA -0.600 56.778 57.345 0.055 0.000 1.204 18 W CB 1.554 31.147 29.460 0.221 0.000 1.416 18 W HN 0.222 nan 8.180 nan 0.000 0.521 19 Y N 2.406 122.778 120.300 0.119 0.000 2.341 19 Y HA 0.681 5.233 4.550 0.002 0.000 0.338 19 Y C -1.693 174.276 175.900 0.116 0.000 0.965 19 Y CA -1.844 56.252 58.100 -0.007 0.000 1.108 19 Y CB 0.605 38.836 38.460 -0.382 0.000 1.180 19 Y HN 0.286 nan 8.280 nan 0.000 0.458 20 F N 4.910 124.573 119.950 -0.478 0.000 2.449 20 F HA 0.362 4.890 4.527 0.003 0.000 0.342 20 F C -0.208 175.148 175.800 -0.741 0.000 1.127 20 F CA -0.793 56.908 58.000 -0.498 0.000 0.975 20 F CB 1.668 40.475 39.000 -0.322 0.000 1.146 20 F HN 0.539 nan 8.300 nan 0.000 0.444 21 E N 4.007 123.842 120.200 -0.609 0.000 2.145 21 E HA 0.306 4.658 4.350 0.003 0.000 0.270 21 E C -1.648 174.730 176.600 -0.370 0.000 0.906 21 E CA -0.622 55.545 56.400 -0.389 0.000 0.761 21 E CB 0.946 30.523 29.700 -0.206 0.000 1.116 21 E HN 0.512 nan 8.360 nan 0.000 0.408 22 Y N 2.924 123.126 120.300 -0.163 0.000 2.308 22 Y HA 0.221 4.773 4.550 0.003 0.000 0.329 22 Y C -0.173 175.692 175.900 -0.058 0.000 1.111 22 Y CA -0.397 57.596 58.100 -0.178 0.000 1.179 22 Y CB 0.592 38.991 38.460 -0.102 0.000 1.201 22 Y HN 0.472 nan 8.280 nan 0.000 0.483 23 Y N 0.052 120.312 120.300 -0.066 0.000 2.334 23 Y HA 0.203 4.754 4.550 0.003 0.000 0.325 23 Y C 0.868 176.708 175.900 -0.100 0.000 1.308 23 Y CA -2.031 55.951 58.100 -0.197 0.000 1.389 23 Y CB 0.215 38.294 38.460 -0.635 0.000 1.328 23 Y HN 0.449 nan 8.280 nan 0.000 0.532 24 T N 1.691 116.311 114.554 0.109 0.000 2.866 24 T HA 0.337 4.688 4.350 0.003 0.000 0.293 24 T C 1.035 175.796 174.700 0.101 0.000 1.005 24 T CA 1.607 63.762 62.100 0.091 0.000 1.162 24 T CB -0.309 68.618 68.868 0.098 0.000 0.968 24 T HN 0.991 nan 8.240 nan 0.000 0.530 25 G N 3.766 112.607 108.800 0.069 0.000 2.307 25 G HA2 -0.286 3.675 3.960 0.003 0.000 0.210 25 G HA3 -0.286 3.675 3.960 0.003 0.000 0.210 25 G C 0.466 175.398 174.900 0.053 0.000 1.005 25 G CA -0.007 45.131 45.100 0.064 0.000 0.634 25 G HN 0.741 nan 8.290 nan 0.000 0.496 26 N N -0.257 118.488 118.700 0.075 0.000 2.741 26 N HA -0.177 4.565 4.740 0.003 0.000 0.251 26 N C 0.640 176.234 175.510 0.140 0.000 1.112 26 N CA 1.590 54.711 53.050 0.118 0.000 0.750 26 N CB -1.757 36.715 38.487 -0.024 0.000 1.119 26 N HN 0.800 nan 8.380 nan 0.000 0.561 27 N N -0.803 117.955 118.700 0.097 0.000 2.294 27 N HA 0.186 4.928 4.740 0.003 0.000 0.186 27 N C -0.248 175.293 175.510 0.052 0.000 1.107 27 N CA 0.258 53.356 53.050 0.080 0.000 0.884 27 N CB 0.978 39.514 38.487 0.081 0.000 1.030 27 N HN -0.021 nan 8.380 nan 0.000 0.482 28 V N -0.524 119.384 119.914 -0.010 0.000 3.114 28 V HA 0.875 4.997 4.120 0.003 0.000 0.308 28 V C 0.058 175.842 176.094 -0.516 0.000 1.168 28 V CA -0.932 61.294 62.300 -0.123 0.000 1.015 28 V CB 1.860 33.725 31.823 0.070 0.000 1.050 28 V HN 0.140 nan 8.190 nan 0.000 0.433 29 G N 0.983 109.331 108.800 -0.753 0.000 2.548 29 G HA2 0.627 4.589 3.960 0.003 0.000 0.301 29 G HA3 0.627 4.589 3.960 0.003 0.000 0.301 29 G C -2.522 171.863 174.900 -0.858 0.000 1.349 29 G CA -0.650 43.687 45.100 -1.272 0.000 0.792 29 G HN 0.670 nan 8.290 nan 0.000 0.481 30 L N 0.323 121.133 121.223 -0.689 0.000 2.346 30 L HA 0.898 5.240 4.340 0.003 0.000 0.274 30 L C -0.986 175.670 176.870 -0.357 0.000 1.007 30 L CA -0.975 53.647 54.840 -0.364 0.000 0.818 30 L CB 1.633 43.632 42.059 -0.100 0.000 1.284 30 L HN 0.630 nan 8.230 nan 0.000 0.424 31 F N 2.688 122.381 119.950 -0.429 0.000 2.546 31 F HA 0.885 5.413 4.527 0.003 0.000 0.320 31 F C -1.001 174.737 175.800 -0.104 0.000 1.076 31 F CA -1.148 56.496 58.000 -0.592 0.000 0.928 31 F CB 1.562 39.781 39.000 -1.302 0.000 1.189 31 F HN 0.276 nan 8.300 nan 0.000 0.465 32 M N 3.047 122.833 119.600 0.309 0.000 2.386 32 M HA 0.345 4.826 4.480 0.003 0.000 0.293 32 M C -0.775 175.732 176.300 0.343 0.000 1.120 32 M CA -0.817 54.697 55.300 0.356 0.000 0.909 32 M CB 2.718 35.567 32.600 0.415 0.000 1.661 32 M HN 0.794 nan 8.290 nan 0.000 0.452 33 K N 2.963 123.429 120.400 0.111 0.000 2.270 33 K HA 0.478 4.799 4.320 0.003 0.000 0.276 33 K C -1.159 175.310 176.600 -0.219 0.000 1.023 33 K CA 0.056 56.068 56.287 -0.458 0.000 0.955 33 K CB 0.763 32.983 32.500 -0.467 0.000 0.975 33 K HN 0.725 nan 8.250 nan 0.000 0.471 34 M N 4.381 123.767 119.600 -0.357 0.000 2.114 34 M HA 0.110 4.592 4.480 0.003 0.000 0.332 34 M C 0.370 176.573 176.300 -0.160 0.000 1.014 34 M CA -0.625 54.567 55.300 -0.181 0.000 0.956 34 M CB 1.506 33.911 32.600 -0.325 0.000 1.551 34 M HN 0.685 nan 8.290 nan 0.000 0.427 35 N N 3.091 121.767 118.700 -0.040 0.000 2.250 35 N HA -0.004 4.737 4.740 0.003 0.000 0.181 35 N C -0.195 175.303 175.510 -0.019 0.000 1.017 35 N CA 1.127 54.158 53.050 -0.032 0.000 0.866 35 N CB 0.549 39.037 38.487 0.002 0.000 0.985 35 N HN 0.741 nan 8.380 nan 0.000 0.429 36 R N -2.361 118.146 120.500 0.012 0.000 2.690 36 R HA 0.459 4.801 4.340 0.003 0.000 0.269 36 R C -1.890 174.444 176.300 0.058 0.000 1.037 36 R CA -0.909 55.199 56.100 0.014 0.000 0.877 36 R CB 0.890 31.204 30.300 0.022 0.000 1.255 36 R HN -0.224 nan 8.270 nan 0.000 0.467 37 V N 3.230 123.163 119.914 0.031 0.000 2.370 37 V HA 0.291 4.412 4.120 0.003 0.000 0.283 37 V C 1.172 177.279 176.094 0.021 0.000 1.023 37 V CA -0.580 61.755 62.300 0.057 0.000 0.857 37 V CB 1.274 33.100 31.823 0.005 0.000 0.985 37 V HN 0.746 nan 8.190 nan 0.000 0.443 38 I N 3.901 124.477 120.570 0.009 0.000 2.400 38 I HA 0.056 4.227 4.170 0.003 0.000 0.248 38 I C 0.265 176.277 176.117 -0.174 0.000 1.109 38 I CA 1.238 62.491 61.300 -0.078 0.000 1.425 38 I CB 0.173 38.105 38.000 -0.114 0.000 1.094 38 I HN 0.618 nan 8.210 nan 0.000 0.425 39 Y N -0.231 119.877 120.300 -0.320 0.000 2.480 39 Y HA 0.429 4.981 4.550 0.002 0.000 0.329 39 Y C -1.326 174.504 175.900 -0.117 0.000 1.127 39 Y CA -1.073 56.825 58.100 -0.337 0.000 1.037 39 Y CB 1.740 39.748 38.460 -0.754 0.000 1.320 39 Y HN -0.273 nan 8.280 nan 0.000 0.446 40 S N 3.447 118.664 115.700 -0.806 0.000 2.647 40 S HA 0.839 5.311 4.470 0.003 0.000 0.300 40 S C -0.525 173.546 174.600 -0.882 0.000 1.129 40 S CA -0.322 57.527 58.200 -0.584 0.000 1.029 40 S CB 1.484 64.529 63.200 -0.258 0.000 1.007 40 S HN 1.062 nan 8.310 nan 0.000 0.484 41 G N 1.286 109.703 108.800 -0.639 0.000 2.660 41 G HA2 0.658 4.620 3.960 0.003 0.000 0.294 41 G HA3 0.658 4.620 3.960 0.003 0.000 0.294 41 G C -1.806 173.077 174.900 -0.028 0.000 1.369 41 G CA -0.619 44.296 45.100 -0.309 0.000 0.912 41 G HN 0.462 nan 8.290 nan 0.000 0.479 42 Q N -0.043 119.774 119.800 0.028 0.000 2.304 42 Q HA 0.605 4.947 4.340 0.003 0.000 0.270 42 Q C 0.027 176.072 176.000 0.075 0.000 1.035 42 Q CA -0.603 55.230 55.803 0.050 0.000 0.781 42 Q CB 1.813 30.564 28.738 0.023 0.000 1.261 42 Q HN 0.850 nan 8.270 nan 0.000 0.444 43 S N 1.800 117.551 115.700 0.084 0.000 2.768 43 S HA 0.425 4.896 4.470 0.003 0.000 0.300 43 S C 0.109 174.743 174.600 0.057 0.000 1.122 43 S CA -0.492 57.755 58.200 0.079 0.000 0.995 43 S CB 0.774 64.028 63.200 0.091 0.000 1.195 43 S HN 0.636 nan 8.310 nan 0.000 0.547 44 D N 0.056 120.486 120.400 0.050 0.000 2.348 44 D HA 0.152 4.793 4.640 0.003 0.000 0.216 44 D C 1.357 177.680 176.300 0.039 0.000 0.970 44 D CA 0.728 54.752 54.000 0.039 0.000 0.889 44 D CB -0.114 40.706 40.800 0.034 0.000 0.912 44 D HN 0.497 nan 8.370 nan 0.000 0.524 45 I N -0.436 120.162 120.570 0.047 0.000 3.300 45 I HA 0.013 4.184 4.170 0.003 0.000 0.279 45 I C 1.007 177.153 176.117 0.047 0.000 1.172 45 I CA 0.196 61.523 61.300 0.045 0.000 1.431 45 I CB 0.386 38.415 38.000 0.049 0.000 1.240 45 I HN -0.086 nan 8.210 nan 0.000 0.453 46 Q N 0.799 120.634 119.800 0.060 0.000 2.782 46 Q HA 0.415 4.756 4.340 0.003 0.000 0.308 46 Q C -0.962 175.083 176.000 0.075 0.000 0.883 46 Q CA -0.956 54.883 55.803 0.061 0.000 0.755 46 Q CB 2.168 30.944 28.738 0.064 0.000 1.454 46 Q HN 0.021 nan 8.270 nan 0.000 0.452 47 R N 0.857 121.399 120.500 0.070 0.000 2.407 47 R HA 0.651 4.993 4.340 0.003 0.000 0.303 47 R C -1.076 175.293 176.300 0.115 0.000 0.981 47 R CA -0.418 55.728 56.100 0.075 0.000 0.905 47 R CB 0.946 31.276 30.300 0.051 0.000 1.099 47 R HN 0.650 nan 8.270 nan 0.000 0.459 48 I N 3.576 124.237 120.570 0.151 0.000 2.404 48 I HA 0.306 4.478 4.170 0.003 0.000 0.293 48 I C -0.669 175.564 176.117 0.194 0.000 0.992 48 I CA -0.616 60.842 61.300 0.262 0.000 1.149 48 I CB 1.975 40.225 38.000 0.417 0.000 1.315 48 I HN 0.496 nan 8.210 nan 0.000 0.446 49 D N 7.645 128.188 120.400 0.239 0.000 2.787 49 D HA 0.551 5.193 4.640 0.003 0.000 0.246 49 D C -0.761 175.706 176.300 0.277 0.000 1.150 49 D CA -0.187 53.933 54.000 0.200 0.000 0.864 49 D CB 3.049 43.960 40.800 0.185 0.000 1.481 49 D HN 0.272 nan 8.370 nan 0.000 0.509 50 I N 3.070 123.770 120.570 0.217 0.000 2.447 50 I HA 0.424 4.595 4.170 0.003 0.000 0.287 50 I C -0.650 175.526 176.117 0.100 0.000 1.023 50 I CA -0.879 60.487 61.300 0.111 0.000 1.083 50 I CB 1.067 39.095 38.000 0.046 0.000 1.245 50 I HN 0.268 nan 8.210 nan 0.000 0.434 51 F N 3.163 123.077 119.950 -0.059 0.000 2.726 51 F HA 0.676 5.205 4.527 0.002 0.000 0.324 51 F C -0.827 174.934 175.800 -0.066 0.000 1.140 51 F CA -1.084 56.870 58.000 -0.076 0.000 0.964 51 F CB 1.333 40.273 39.000 -0.101 0.000 1.399 51 F HN 0.320 nan 8.300 nan 0.000 0.491 52 E N 1.572 121.865 120.200 0.155 0.000 2.158 52 E HA 0.244 4.595 4.350 0.003 0.000 0.271 52 E C -1.679 175.008 176.600 0.144 0.000 0.911 52 E CA -0.742 55.684 56.400 0.043 0.000 0.767 52 E CB 1.195 30.916 29.700 0.035 0.000 1.120 52 E HN 0.736 nan 8.360 nan 0.000 0.405 53 N N 4.996 123.730 118.700 0.057 0.000 2.362 53 N HA 0.241 4.982 4.740 0.003 0.000 0.298 53 N C -2.119 173.409 175.510 0.031 0.000 1.048 53 N CA -1.926 51.178 53.050 0.091 0.000 0.858 53 N CB 1.916 40.469 38.487 0.110 0.000 1.218 53 N HN 0.257 nan 8.380 nan 0.000 0.488 54 P HA -0.093 nan 4.420 nan 0.000 0.216 54 P C 0.120 177.430 177.300 0.016 0.000 1.150 54 P CA 1.308 64.417 63.100 0.015 0.000 0.843 54 P CB 0.416 32.124 31.700 0.013 0.000 0.787 55 D N -1.779 118.633 120.400 0.019 0.000 2.323 55 D HA 0.088 4.730 4.640 0.003 0.000 0.218 55 D C 1.793 178.098 176.300 0.009 0.000 0.973 55 D CA 0.750 54.760 54.000 0.016 0.000 0.890 55 D CB -0.283 40.528 40.800 0.018 0.000 1.011 55 D HN 0.169 nan 8.370 nan 0.000 0.499 56 L N -0.053 121.170 121.223 0.001 0.000 2.509 56 L HA 0.261 4.602 4.340 0.003 0.000 0.222 56 L C 1.493 178.341 176.870 -0.036 0.000 1.123 56 L CA 0.231 55.060 54.840 -0.018 0.000 0.856 56 L CB -0.273 41.764 42.059 -0.035 0.000 0.985 56 L HN 0.066 nan 8.230 nan 0.000 0.456 57 G N 0.280 109.059 108.800 -0.034 0.000 2.512 57 G HA2 -0.277 3.685 3.960 0.003 0.000 0.254 57 G HA3 -0.277 3.685 3.960 0.003 0.000 0.254 57 G C -0.183 174.656 174.900 -0.103 0.000 1.199 57 G CA -0.375 44.699 45.100 -0.044 0.000 0.941 57 G HN -0.092 nan 8.290 nan 0.000 0.569 58 V N 0.817 120.669 119.914 -0.103 0.000 2.521 58 V HA 0.438 4.560 4.120 0.003 0.000 0.286 58 V C 0.805 176.751 176.094 -0.248 0.000 1.034 58 V CA -0.035 62.167 62.300 -0.164 0.000 1.045 58 V CB 1.002 32.772 31.823 -0.088 0.000 0.974 58 V HN 0.841 nan 8.190 nan 0.000 0.480 59 V N 6.190 125.798 119.914 -0.510 0.000 2.495 59 V HA 0.472 4.594 4.120 0.003 0.000 0.298 59 V C -0.558 175.271 176.094 -0.442 0.000 1.031 59 V CA -0.637 61.292 62.300 -0.617 0.000 0.871 59 V CB 1.667 32.766 31.823 -1.207 0.000 0.988 59 V HN 0.688 nan 8.190 nan 0.000 0.432 60 F N 4.687 124.449 119.950 -0.314 0.000 2.449 60 F HA 0.865 5.393 4.527 0.002 0.000 0.342 60 F C -0.036 175.717 175.800 -0.077 0.000 1.127 60 F CA -1.218 56.694 58.000 -0.147 0.000 0.975 60 F CB 1.127 40.095 39.000 -0.053 0.000 1.146 60 F HN 0.602 nan 8.300 nan 0.000 0.444 61 A N 6.906 129.559 122.820 -0.278 0.000 2.386 61 A HA 0.812 5.133 4.320 0.003 0.000 0.311 61 A C -1.917 175.501 177.584 -0.277 0.000 1.068 61 A CA -0.755 51.099 52.037 -0.306 0.000 0.743 61 A CB 1.384 20.388 19.000 0.006 0.000 1.258 61 A HN 0.805 nan 8.150 nan 0.000 0.429 62 L N 1.729 122.794 121.223 -0.263 0.000 2.349 62 L HA 0.386 4.728 4.340 0.003 0.000 0.278 62 L C -0.620 176.241 176.870 -0.014 0.000 0.996 62 L CA -0.602 54.174 54.840 -0.107 0.000 0.825 62 L CB 1.521 43.496 42.059 -0.140 0.000 1.243 62 L HN 0.825 nan 8.230 nan 0.000 0.412 63 D N 3.334 123.758 120.400 0.040 0.000 2.708 63 D HA -0.194 4.447 4.640 0.003 0.000 0.236 63 D C 1.146 177.491 176.300 0.074 0.000 1.146 63 D CA 1.622 55.651 54.000 0.048 0.000 0.662 63 D CB -0.715 40.098 40.800 0.023 0.000 1.059 63 D HN 1.094 nan 8.370 nan 0.000 0.428 64 G N -0.832 108.053 108.800 0.142 0.000 2.153 64 G HA2 -0.317 3.645 3.960 0.003 0.000 0.252 64 G HA3 -0.317 3.645 3.960 0.003 0.000 0.252 64 G C 0.339 175.365 174.900 0.210 0.000 0.994 64 G CA 0.330 45.563 45.100 0.222 0.000 0.698 64 G HN 0.558 nan 8.290 nan 0.000 0.521 65 I N 1.431 122.084 120.570 0.139 0.000 2.406 65 I HA 0.268 4.439 4.170 0.003 0.000 0.290 65 I C 0.478 176.617 176.117 0.037 0.000 0.999 65 I CA -0.796 60.551 61.300 0.078 0.000 1.124 65 I CB 1.819 39.803 38.000 -0.028 0.000 1.289 65 I HN -0.020 nan 8.210 nan 0.000 0.441 66 T N 7.095 121.715 114.554 0.110 0.000 2.817 66 T HA 0.111 4.463 4.350 0.003 0.000 0.295 66 T C 1.109 175.755 174.700 -0.091 0.000 0.958 66 T CA -0.135 61.987 62.100 0.037 0.000 1.157 66 T CB 0.756 69.714 68.868 0.150 0.000 0.898 66 T HN 0.432 nan 8.240 nan 0.000 0.536 67 M N 1.993 121.468 119.600 -0.209 0.000 2.718 67 M HA 0.156 4.638 4.480 0.003 0.000 0.259 67 M C 1.233 177.553 176.300 0.033 0.000 1.240 67 M CA 0.817 56.007 55.300 -0.184 0.000 1.210 67 M CB -0.713 31.574 32.600 -0.520 0.000 1.281 67 M HN 0.725 nan 8.290 nan 0.000 0.515 68 T N -0.902 113.679 114.554 0.045 0.000 2.894 68 T HA 0.610 4.961 4.350 0.003 0.000 0.309 68 T C -0.491 174.206 174.700 -0.006 0.000 1.208 68 T CA -0.696 61.444 62.100 0.066 0.000 1.016 68 T CB 2.646 71.665 68.868 0.251 0.000 1.192 68 T HN 0.232 nan 8.240 nan 0.000 0.491 69 T N -1.433 113.086 114.554 -0.058 0.000 2.893 69 T HA 0.482 4.834 4.350 0.003 0.000 0.293 69 T C 0.782 175.467 174.700 -0.025 0.000 1.027 69 T CA -0.634 61.419 62.100 -0.079 0.000 0.988 69 T CB 2.167 70.970 68.868 -0.107 0.000 1.043 69 T HN 0.861 nan 8.240 nan 0.000 0.461 70 E N 1.692 121.881 120.200 -0.018 0.000 2.118 70 E HA -0.211 4.141 4.350 0.003 0.000 0.195 70 E C 1.812 178.456 176.600 0.074 0.000 0.992 70 E CA 1.305 57.721 56.400 0.026 0.000 0.804 70 E CB 0.018 29.718 29.700 -0.001 0.000 0.741 70 E HN 0.745 nan 8.360 nan 0.000 0.458 71 K N 0.070 120.502 120.400 0.053 0.000 2.148 71 K HA -0.153 4.168 4.320 0.003 0.000 0.204 71 K C 0.836 177.554 176.600 0.196 0.000 1.050 71 K CA 1.744 58.094 56.287 0.106 0.000 0.942 71 K CB 0.198 32.732 32.500 0.056 0.000 0.724 71 K HN 0.202 nan 8.250 nan 0.000 0.446 72 D N -1.037 119.390 120.400 0.046 0.000 2.539 72 D HA -0.068 4.574 4.640 0.003 0.000 0.232 72 D C 0.865 176.954 176.300 -0.352 0.000 1.256 72 D CA -0.003 53.893 54.000 -0.174 0.000 0.810 72 D CB 0.080 40.733 40.800 -0.245 0.000 1.090 72 D HN 0.268 nan 8.370 nan 0.000 0.519 73 E N 1.052 121.194 120.200 -0.098 0.000 2.209 73 E HA -0.217 4.135 4.350 0.003 0.000 0.196 73 E C 1.706 178.296 176.600 -0.016 0.000 0.993 73 E CA 1.230 57.579 56.400 -0.085 0.000 0.819 73 E CB -1.328 28.462 29.700 0.150 0.000 0.745 73 E HN 0.478 nan 8.360 nan 0.000 0.477 74 F N 0.372 120.377 119.950 0.091 0.000 2.202 74 F HA -0.023 4.506 4.527 0.003 0.000 0.301 74 F C 2.060 177.892 175.800 0.053 0.000 1.082 74 F CA 1.017 59.096 58.000 0.132 0.000 1.313 74 F CB -0.650 38.439 39.000 0.148 0.000 1.024 74 F HN -0.089 nan 8.300 nan 0.000 0.495 75 M N -0.598 118.492 119.600 -0.850 0.000 2.117 75 M HA -0.168 4.314 4.480 0.003 0.000 0.262 75 M C 2.260 178.265 176.300 -0.492 0.000 1.065 75 M CA 2.146 56.981 55.300 -0.775 0.000 1.114 75 M CB -0.812 31.314 32.600 -0.789 0.000 1.361 75 M HN 0.379 nan 8.290 nan 0.000 0.408 76 Y N 0.452 120.455 120.300 -0.494 0.000 2.176 76 Y HA -0.185 4.367 4.550 0.003 0.000 0.291 76 Y C 2.560 178.338 175.900 -0.202 0.000 1.122 76 Y CA 1.614 59.513 58.100 -0.334 0.000 1.128 76 Y CB -0.490 37.626 38.460 -0.573 0.000 1.005 76 Y HN 0.206 nan 8.280 nan 0.000 0.509 77 H N 0.403 119.402 119.070 -0.119 0.000 2.387 77 H HA -0.111 4.446 4.556 0.003 0.000 0.299 77 H C 1.997 177.209 175.328 -0.192 0.000 1.090 77 H CA 1.799 57.744 56.048 -0.171 0.000 1.332 77 H CB -0.200 29.578 29.762 0.026 0.000 1.386 77 H HN 0.580 nan 8.280 nan 0.000 0.516 78 E N -0.210 120.017 120.200 0.044 0.000 2.072 78 E HA -0.100 4.252 4.350 0.003 0.000 0.190 78 E C 2.152 178.729 176.600 -0.038 0.000 0.982 78 E CA 0.502 56.986 56.400 0.140 0.000 0.803 78 E CB 0.139 30.100 29.700 0.434 0.000 0.755 78 E HN 0.236 nan 8.360 nan 0.000 0.453 79 M N 0.285 119.770 119.600 -0.191 0.000 2.200 79 M HA -0.079 4.402 4.480 0.003 0.000 0.265 79 M C 2.376 178.413 176.300 -0.439 0.000 1.066 79 M CA 0.861 55.978 55.300 -0.306 0.000 1.127 79 M CB -0.731 31.541 32.600 -0.547 0.000 1.379 79 M HN 0.148 nan 8.290 nan 0.000 0.420 80 L N 0.403 121.299 121.223 -0.545 0.000 2.056 80 L HA -0.028 4.314 4.340 0.003 0.000 0.207 80 L C 2.320 179.080 176.870 -0.184 0.000 1.078 80 L CA 1.962 56.607 54.840 -0.326 0.000 0.749 80 L CB -0.741 41.114 42.059 -0.339 0.000 0.901 80 L HN 0.202 nan 8.230 nan 0.000 0.433 81 A N -2.035 120.617 122.820 -0.280 0.000 1.887 81 A HA -0.073 4.249 4.320 0.003 0.000 0.212 81 A C 2.118 179.465 177.584 -0.394 0.000 1.198 81 A CA 0.831 52.667 52.037 -0.336 0.000 0.628 81 A CB -0.763 17.984 19.000 -0.423 0.000 0.847 81 A HN 0.576 nan 8.150 nan 0.000 0.449 82 H N -0.330 118.591 119.070 -0.248 0.000 2.423 82 H HA -0.033 4.525 4.556 0.003 0.000 0.297 82 H C 2.274 177.444 175.328 -0.263 0.000 1.075 82 H CA 1.467 57.285 56.048 -0.385 0.000 1.342 82 H CB -0.484 28.867 29.762 -0.685 0.000 1.395 82 H HN 0.252 nan 8.280 nan 0.000 0.530 83 V N 2.292 122.128 119.914 -0.130 0.000 2.233 83 V HA -0.178 3.943 4.120 0.003 0.000 0.247 83 V C -0.219 175.942 176.094 0.112 0.000 1.050 83 V CA 2.306 64.602 62.300 -0.006 0.000 1.010 83 V CB -1.266 30.283 31.823 -0.455 0.000 0.637 83 V HN 0.410 nan 8.190 nan 0.000 0.444 84 P HA -0.120 nan 4.420 nan 0.000 0.218 84 P C 1.880 179.265 177.300 0.142 0.000 1.152 84 P CA 1.420 64.698 63.100 0.296 0.000 0.826 84 P CB -0.102 31.758 31.700 0.267 0.000 0.790 85 M N -1.293 118.253 119.600 -0.090 0.000 2.117 85 M HA -0.084 4.398 4.480 0.003 0.000 0.262 85 M C 2.133 178.294 176.300 -0.231 0.000 1.065 85 M CA 1.545 56.628 55.300 -0.363 0.000 1.114 85 M CB -1.813 30.206 32.600 -0.968 0.000 1.361 85 M HN -0.105 nan 8.290 nan 0.000 0.408 86 F N 0.173 120.148 119.950 0.041 0.000 2.407 86 F HA -0.031 4.497 4.527 0.003 0.000 0.299 86 F C 2.221 178.125 175.800 0.173 0.000 1.097 86 F CA 0.735 58.829 58.000 0.158 0.000 1.422 86 F CB -0.751 38.397 39.000 0.248 0.000 1.067 86 F HN 0.045 nan 8.300 nan 0.000 0.539 87 L N -1.466 119.962 121.223 0.342 0.000 2.313 87 L HA -0.093 4.248 4.340 0.003 0.000 0.214 87 L C 1.085 178.093 176.870 0.229 0.000 1.119 87 L CA 0.342 55.339 54.840 0.261 0.000 0.809 87 L CB -0.446 41.713 42.059 0.167 0.000 0.933 87 L HN 0.078 nan 8.230 nan 0.000 0.449 88 H N 0.875 120.041 119.070 0.160 0.000 2.683 88 H HA 0.070 4.628 4.556 0.003 0.000 0.339 88 H C -1.742 173.647 175.328 0.102 0.000 1.081 88 H CA -1.511 54.611 56.048 0.123 0.000 1.432 88 H CB 1.833 31.643 29.762 0.081 0.000 1.462 88 H HN -0.137 nan 8.280 nan 0.000 0.557 89 P HA -0.115 nan 4.420 nan 0.000 0.216 89 P C -0.183 177.226 177.300 0.181 0.000 1.150 89 P CA 1.380 64.491 63.100 0.019 0.000 0.837 89 P CB 0.394 32.037 31.700 -0.095 0.000 0.786 90 N N -2.331 116.616 118.700 0.411 0.000 2.946 90 N HA 0.118 4.860 4.740 0.003 0.000 0.213 90 N C -3.048 172.606 175.510 0.240 0.000 1.440 90 N CA -1.615 51.607 53.050 0.286 0.000 0.745 90 N CB 0.423 39.017 38.487 0.177 0.000 1.471 90 N HN -0.145 nan 8.380 nan 0.000 0.569 91 P HA 0.210 nan 4.420 nan 0.000 0.275 91 P C -0.247 176.990 177.300 -0.104 0.000 1.276 91 P CA 0.018 62.957 63.100 -0.268 0.000 0.782 91 P CB 1.402 32.944 31.700 -0.264 0.000 0.851 92 K N 2.358 122.700 120.400 -0.096 0.000 2.329 92 K HA 0.145 4.466 4.320 0.003 0.000 0.198 92 K C 0.499 177.091 176.600 -0.013 0.000 1.085 92 K CA 0.464 56.736 56.287 -0.025 0.000 0.961 92 K CB 0.495 32.995 32.500 -0.001 0.000 0.971 92 K HN 0.367 nan 8.250 nan 0.000 0.502 93 K N 1.954 122.345 120.400 -0.014 0.000 2.394 93 K HA 0.395 4.717 4.320 0.003 0.000 0.260 93 K C -1.211 175.474 176.600 0.142 0.000 0.967 93 K CA -0.450 55.879 56.287 0.070 0.000 0.855 93 K CB 2.610 35.131 32.500 0.035 0.000 1.101 93 K HN -0.201 nan 8.250 nan 0.000 0.433 94 V N 3.740 123.722 119.914 0.114 0.000 2.656 94 V HA 0.421 4.542 4.120 0.003 0.000 0.307 94 V C -1.049 174.963 176.094 -0.137 0.000 1.051 94 V CA -1.064 61.233 62.300 -0.005 0.000 0.893 94 V CB 1.886 33.671 31.823 -0.064 0.000 0.999 94 V HN 0.558 nan 8.190 nan 0.000 0.426 95 L N 5.904 126.889 121.223 -0.396 0.000 2.333 95 L HA 0.703 5.044 4.340 0.003 0.000 0.280 95 L C -0.859 175.848 176.870 -0.272 0.000 1.004 95 L CA 0.057 54.563 54.840 -0.557 0.000 0.820 95 L CB 1.321 42.618 42.059 -1.271 0.000 1.247 95 L HN 0.573 nan 8.230 nan 0.000 0.416 96 I N 6.371 126.847 120.570 -0.156 0.000 2.389 96 I HA 0.403 4.575 4.170 0.003 0.000 0.288 96 I C -0.544 175.561 176.117 -0.020 0.000 0.999 96 I CA -0.386 60.873 61.300 -0.068 0.000 1.129 96 I CB 1.618 39.597 38.000 -0.034 0.000 1.288 96 I HN 0.498 nan 8.210 nan 0.000 0.444 97 I N 6.122 126.714 120.570 0.037 0.000 2.312 97 I HA 0.591 4.762 4.170 0.003 0.000 0.290 97 I C 0.864 177.039 176.117 0.098 0.000 1.008 97 I CA 0.139 61.490 61.300 0.087 0.000 1.226 97 I CB 1.068 39.180 38.000 0.186 0.000 1.371 97 I HN 0.897 nan 8.210 nan 0.000 0.468 98 G N 4.112 112.958 108.800 0.077 0.000 2.484 98 G HA2 0.056 4.018 3.960 0.003 0.000 0.225 98 G HA3 0.056 4.018 3.960 0.003 0.000 0.225 98 G C 0.449 175.426 174.900 0.128 0.000 1.250 98 G CA -0.165 44.998 45.100 0.104 0.000 0.926 98 G HN 1.469 nan 8.290 nan 0.000 0.581 99 G N -0.744 108.170 108.800 0.191 0.000 2.338 99 G HA2 0.187 4.149 3.960 0.003 0.000 0.296 99 G HA3 0.187 4.149 3.960 0.003 0.000 0.296 99 G C 1.814 176.838 174.900 0.206 0.000 1.040 99 G CA 1.225 46.464 45.100 0.232 0.000 1.004 99 G HN 2.398 nan 8.290 nan 0.000 0.509 100 G N 0.504 109.434 108.800 0.216 0.000 2.498 100 G HA2 -0.113 3.849 3.960 0.003 0.000 0.219 100 G HA3 -0.113 3.849 3.960 0.003 0.000 0.219 100 G C 1.433 176.473 174.900 0.234 0.000 1.119 100 G CA 1.383 46.606 45.100 0.205 0.000 0.766 100 G HN 0.803 nan 8.290 nan 0.000 0.552 101 D N -0.031 120.494 120.400 0.208 0.000 2.224 101 D HA 0.048 4.690 4.640 0.003 0.000 0.205 101 D C 1.874 178.168 176.300 -0.010 0.000 0.965 101 D CA 1.146 55.180 54.000 0.056 0.000 0.852 101 D CB -0.403 40.502 40.800 0.176 0.000 0.947 101 D HN 0.513 nan 8.370 nan 0.000 0.494 102 G N 0.271 109.129 108.800 0.097 0.000 2.175 102 G HA2 -0.284 3.678 3.960 0.003 0.000 0.244 102 G HA3 -0.284 3.678 3.960 0.003 0.000 0.244 102 G C 1.194 176.015 174.900 -0.131 0.000 0.982 102 G CA 0.563 45.708 45.100 0.076 0.000 0.641 102 G HN 0.631 nan 8.290 nan 0.000 0.527 103 G N 0.056 108.636 108.800 -0.366 0.000 2.446 103 G HA2 -0.068 3.893 3.960 0.003 0.000 0.217 103 G HA3 -0.068 3.893 3.960 0.003 0.000 0.217 103 G C 1.668 176.249 174.900 -0.532 0.000 1.168 103 G CA 2.444 47.071 45.100 -0.788 0.000 0.771 103 G HN 0.682 nan 8.290 nan 0.000 0.551 104 T N 0.965 115.318 114.554 -0.336 0.000 2.777 104 T HA -0.102 4.249 4.350 0.003 0.000 0.266 104 T C 2.243 176.905 174.700 -0.063 0.000 1.040 104 T CA 1.144 63.198 62.100 -0.076 0.000 1.141 104 T CB -0.214 68.680 68.868 0.043 0.000 0.868 104 T HN 0.149 nan 8.240 nan 0.000 0.444 105 L N 1.633 122.838 121.223 -0.029 0.000 2.046 105 L HA -0.007 4.335 4.340 0.003 0.000 0.208 105 L C 2.492 179.372 176.870 0.016 0.000 1.077 105 L CA 1.782 56.631 54.840 0.014 0.000 0.747 105 L CB -0.567 41.542 42.059 0.084 0.000 0.896 105 L HN 0.067 nan 8.230 nan 0.000 0.432 106 R N -0.700 119.795 120.500 -0.009 0.000 2.091 106 R HA -0.177 4.165 4.340 0.003 0.000 0.238 106 R C 2.051 178.385 176.300 0.057 0.000 1.136 106 R CA 1.726 57.832 56.100 0.010 0.000 0.959 106 R CB -0.186 30.097 30.300 -0.028 0.000 0.856 106 R HN 0.441 nan 8.270 nan 0.000 0.437 107 E N 0.135 120.357 120.200 0.035 0.000 2.072 107 E HA -0.116 4.236 4.350 0.003 0.000 0.191 107 E C 2.130 178.802 176.600 0.121 0.000 0.985 107 E CA 0.995 57.440 56.400 0.076 0.000 0.801 107 E CB -0.272 29.343 29.700 -0.141 0.000 0.750 107 E HN 0.204 nan 8.360 nan 0.000 0.452 108 V N 1.669 121.597 119.914 0.023 0.000 2.343 108 V HA -0.224 3.898 4.120 0.003 0.000 0.247 108 V C 2.447 178.638 176.094 0.163 0.000 1.051 108 V CA 1.323 63.651 62.300 0.046 0.000 1.036 108 V CB -0.499 31.302 31.823 -0.038 0.000 0.654 108 V HN 0.214 nan 8.190 nan 0.000 0.451 109 L N -0.572 120.723 121.223 0.120 0.000 2.456 109 L HA -0.143 4.199 4.340 0.003 0.000 0.224 109 L C 2.351 179.300 176.870 0.133 0.000 1.148 109 L CA 1.165 56.072 54.840 0.110 0.000 0.825 109 L CB -0.577 41.525 42.059 0.072 0.000 0.937 109 L HN 0.321 nan 8.230 nan 0.000 0.450 110 K N -1.056 119.464 120.400 0.199 0.000 2.288 110 K HA -0.029 4.293 4.320 0.003 0.000 0.201 110 K C 0.334 176.988 176.600 0.090 0.000 1.048 110 K CA 0.430 56.798 56.287 0.136 0.000 0.956 110 K CB -0.019 32.640 32.500 0.265 0.000 0.746 110 K HN 0.390 nan 8.250 nan 0.000 0.461 111 H N 1.506 120.706 119.070 0.217 0.000 2.864 111 H HA 0.000 4.558 4.556 0.003 0.000 0.281 111 H C 0.158 175.544 175.328 0.096 0.000 1.093 111 H CA -0.265 55.899 56.048 0.193 0.000 1.453 111 H CB 1.129 30.930 29.762 0.066 0.000 1.462 111 H HN 0.110 nan 8.280 nan 0.000 0.480 112 D N 1.843 122.329 120.400 0.143 0.000 2.265 112 D HA -0.160 4.482 4.640 0.003 0.000 0.208 112 D C 1.973 178.329 176.300 0.093 0.000 0.977 112 D CA 1.254 55.305 54.000 0.084 0.000 0.871 112 D CB 0.075 40.904 40.800 0.048 0.000 0.925 112 D HN 0.552 nan 8.370 nan 0.000 0.485 113 S N -0.304 115.470 115.700 0.124 0.000 2.447 113 S HA -0.053 4.419 4.470 0.003 0.000 0.233 113 S C 1.133 175.773 174.600 0.066 0.000 1.006 113 S CA -0.083 58.173 58.200 0.094 0.000 0.957 113 S CB -0.335 62.930 63.200 0.108 0.000 0.773 113 S HN -0.027 nan 8.310 nan 0.000 0.507 114 V N 2.896 122.854 119.914 0.073 0.000 2.493 114 V HA 0.069 4.191 4.120 0.003 0.000 0.292 114 V C 1.080 177.198 176.094 0.040 0.000 1.016 114 V CA 0.500 62.828 62.300 0.046 0.000 1.097 114 V CB 0.422 32.278 31.823 0.055 0.000 0.947 114 V HN 0.514 nan 8.190 nan 0.000 0.479 115 E N 2.931 123.149 120.200 0.030 0.000 2.330 115 E HA 0.155 4.507 4.350 0.003 0.000 0.200 115 E C 0.346 176.964 176.600 0.030 0.000 0.922 115 E CA 0.036 56.452 56.400 0.028 0.000 0.935 115 E CB 0.640 30.353 29.700 0.022 0.000 0.917 115 E HN 0.455 nan 8.360 nan 0.000 0.491 116 K N 0.672 121.092 120.400 0.034 0.000 2.565 116 K HA 0.522 4.844 4.320 0.003 0.000 0.251 116 K C -1.998 174.634 176.600 0.053 0.000 0.956 116 K CA -0.431 55.883 56.287 0.044 0.000 0.809 116 K CB 2.032 34.562 32.500 0.050 0.000 1.267 116 K HN -0.009 nan 8.250 nan 0.000 0.438 117 A N 5.588 128.433 122.820 0.042 0.000 2.332 117 A HA 0.674 4.996 4.320 0.003 0.000 0.300 117 A C -0.949 176.645 177.584 0.016 0.000 1.153 117 A CA -0.687 51.365 52.037 0.024 0.000 0.764 117 A CB 0.283 19.291 19.000 0.014 0.000 1.174 117 A HN 0.669 nan 8.150 nan 0.000 0.467 118 I N 2.789 123.361 120.570 0.004 0.000 2.336 118 I HA 0.270 4.441 4.170 0.003 0.000 0.292 118 I C -0.671 175.409 176.117 -0.063 0.000 0.991 118 I CA -0.686 60.608 61.300 -0.010 0.000 1.227 118 I CB 1.641 39.672 38.000 0.052 0.000 1.366 118 I HN 0.551 nan 8.210 nan 0.000 0.466 119 L N 8.108 129.283 121.223 -0.080 0.000 2.277 119 L HA 0.378 4.719 4.340 0.003 0.000 0.284 119 L C -0.595 176.195 176.870 -0.134 0.000 1.028 119 L CA -0.109 54.678 54.840 -0.087 0.000 0.835 119 L CB 1.011 43.018 42.059 -0.087 0.000 1.215 119 L HN 0.704 nan 8.230 nan 0.000 0.425 120 C N 5.301 124.526 119.300 -0.126 0.000 2.203 120 C HA 0.685 5.147 4.460 0.003 0.000 0.325 120 C C -0.070 174.864 174.990 -0.094 0.000 1.156 120 C CA -0.469 58.436 59.018 -0.189 0.000 1.597 120 C CB -0.539 27.068 27.740 -0.222 0.000 2.148 120 C HN 0.884 nan 8.230 nan 0.000 0.472 121 E N 3.518 123.661 120.200 -0.096 0.000 2.187 121 E HA 0.340 4.691 4.350 0.003 0.000 0.268 121 E C 0.208 176.787 176.600 -0.035 0.000 0.896 121 E CA -0.495 55.885 56.400 -0.033 0.000 0.766 121 E CB 1.756 31.447 29.700 -0.016 0.000 1.142 121 E HN 0.386 nan 8.360 nan 0.000 0.408 122 V N 3.247 123.159 119.914 -0.004 0.000 2.667 122 V HA 0.011 4.132 4.120 0.003 0.000 0.252 122 V C -0.068 176.035 176.094 0.014 0.000 1.065 122 V CA 1.629 63.929 62.300 0.001 0.000 1.083 122 V CB -0.011 31.817 31.823 0.010 0.000 0.692 122 V HN 0.696 nan 8.190 nan 0.000 0.468 123 D N -0.628 119.792 120.400 0.033 0.000 2.427 123 D HA 0.349 4.991 4.640 0.003 0.000 0.226 123 D C 1.144 177.469 176.300 0.041 0.000 1.076 123 D CA 0.490 54.519 54.000 0.049 0.000 0.849 123 D CB 1.382 42.231 40.800 0.082 0.000 1.052 123 D HN 0.200 nan 8.370 nan 0.000 0.515 124 G N 3.054 111.868 108.800 0.025 0.000 2.432 124 G HA2 -0.237 3.725 3.960 0.003 0.000 0.219 124 G HA3 -0.237 3.725 3.960 0.003 0.000 0.219 124 G C 1.317 176.236 174.900 0.031 0.000 1.135 124 G CA 0.278 45.384 45.100 0.010 0.000 0.767 124 G HN 0.492 nan 8.290 nan 0.000 0.550 125 L N 0.726 121.987 121.223 0.063 0.000 2.141 125 L HA 0.070 4.412 4.340 0.003 0.000 0.209 125 L C 2.844 179.772 176.870 0.097 0.000 1.094 125 L CA 1.054 55.948 54.840 0.090 0.000 0.763 125 L CB -0.227 41.911 42.059 0.132 0.000 0.908 125 L HN 0.078 nan 8.230 nan 0.000 0.437 126 V N -0.498 119.482 119.914 0.110 0.000 2.358 126 V HA -0.274 3.848 4.120 0.003 0.000 0.246 126 V C 2.466 178.596 176.094 0.060 0.000 1.047 126 V CA 1.488 63.859 62.300 0.119 0.000 1.035 126 V CB -0.516 31.420 31.823 0.188 0.000 0.658 126 V HN 0.317 nan 8.190 nan 0.000 0.452 127 I N -0.048 120.560 120.570 0.063 0.000 2.179 127 I HA -0.155 4.017 4.170 0.003 0.000 0.242 127 I C 2.634 178.812 176.117 0.102 0.000 1.088 127 I CA 1.533 62.881 61.300 0.080 0.000 1.357 127 I CB -1.156 36.805 38.000 -0.065 0.000 1.051 127 I HN 0.367 nan 8.210 nan 0.000 0.409 128 E N 0.867 121.082 120.200 0.026 0.000 2.072 128 E HA -0.118 4.234 4.350 0.003 0.000 0.191 128 E C 2.316 178.869 176.600 -0.080 0.000 0.985 128 E CA 1.380 57.772 56.400 -0.014 0.000 0.801 128 E CB -0.268 29.418 29.700 -0.023 0.000 0.750 128 E HN 0.456 nan 8.360 nan 0.000 0.452 129 A N 1.320 124.089 122.820 -0.085 0.000 1.930 129 A HA -0.022 4.299 4.320 0.003 0.000 0.217 129 A C 2.396 179.906 177.584 -0.123 0.000 1.175 129 A CA 1.875 53.828 52.037 -0.139 0.000 0.627 129 A CB -0.497 18.434 19.000 -0.114 0.000 0.815 129 A HN 0.255 nan 8.150 nan 0.000 0.443 130 A N -0.328 122.408 122.820 -0.140 0.000 1.898 130 A HA -0.147 4.175 4.320 0.003 0.000 0.216 130 A C 2.253 179.712 177.584 -0.208 0.000 1.181 130 A CA 1.619 53.534 52.037 -0.203 0.000 0.620 130 A CB -0.496 18.421 19.000 -0.138 0.000 0.819 130 A HN 0.529 nan 8.150 nan 0.000 0.442 131 R N -0.289 120.170 120.500 -0.068 0.000 2.096 131 R HA -0.149 4.193 4.340 0.003 0.000 0.235 131 R C 2.227 178.406 176.300 -0.202 0.000 1.127 131 R CA 1.959 58.007 56.100 -0.086 0.000 0.968 131 R CB -0.187 30.181 30.300 0.114 0.000 0.861 131 R HN 0.549 nan 8.270 nan 0.000 0.440 132 K N -1.179 119.041 120.400 -0.299 0.000 2.166 132 K HA -0.082 4.239 4.320 0.003 0.000 0.201 132 K C 0.812 177.049 176.600 -0.605 0.000 1.052 132 K CA 0.984 56.952 56.287 -0.531 0.000 0.969 132 K CB 0.247 32.252 32.500 -0.825 0.000 0.761 132 K HN 0.186 nan 8.250 nan 0.000 0.459 133 Y N -0.477 119.710 120.300 -0.187 0.000 2.426 133 Y HA 0.277 4.828 4.550 0.002 0.000 0.249 133 Y C 0.319 176.121 175.900 -0.163 0.000 1.103 133 Y CA -0.219 57.786 58.100 -0.158 0.000 1.256 133 Y CB 0.840 39.208 38.460 -0.154 0.000 1.208 133 Y HN -0.145 nan 8.280 nan 0.000 0.519 134 L N 0.578 121.748 121.223 -0.090 0.000 3.030 134 L HA 0.297 4.639 4.340 0.003 0.000 0.252 134 L C 0.978 177.736 176.870 -0.187 0.000 1.316 134 L CA -0.099 54.657 54.840 -0.139 0.000 0.975 134 L CB 0.463 42.391 42.059 -0.218 0.000 1.357 134 L HN 0.058 nan 8.230 nan 0.000 0.534 135 K N 0.156 120.463 120.400 -0.155 0.000 2.211 135 K HA -0.245 4.077 4.320 0.003 0.000 0.204 135 K C 1.862 178.372 176.600 -0.149 0.000 1.047 135 K CA 1.315 57.500 56.287 -0.170 0.000 0.935 135 K CB 0.122 32.548 32.500 -0.122 0.000 0.728 135 K HN 0.448 nan 8.250 nan 0.000 0.452 136 Q N 0.649 120.387 119.800 -0.103 0.000 2.124 136 Q HA -0.155 4.186 4.340 0.003 0.000 0.202 136 Q C 1.745 177.693 176.000 -0.085 0.000 0.977 136 Q CA 2.134 57.898 55.803 -0.066 0.000 0.850 136 Q CB 0.097 28.822 28.738 -0.021 0.000 0.901 136 Q HN 0.455 nan 8.270 nan 0.000 0.429 137 T N -2.934 111.542 114.554 -0.129 0.000 3.040 137 T HA 0.047 4.398 4.350 0.003 0.000 0.252 137 T C 1.698 176.214 174.700 -0.308 0.000 1.064 137 T CA 0.504 62.503 62.100 -0.169 0.000 1.110 137 T CB 0.031 68.822 68.868 -0.128 0.000 0.921 137 T HN 0.253 nan 8.240 nan 0.000 0.480 138 S N 1.195 116.613 115.700 -0.471 0.000 2.605 138 S HA 0.043 4.515 4.470 0.003 0.000 0.217 138 S C 2.096 176.274 174.600 -0.704 0.000 0.958 138 S CA 0.083 57.694 58.200 -0.982 0.000 0.919 138 S CB -1.512 60.924 63.200 -1.272 0.000 0.780 138 S HN 0.797 nan 8.310 nan 0.000 0.507 139 C N 0.197 119.295 119.300 -0.335 0.000 2.419 139 C HA 0.208 4.669 4.460 0.003 0.000 0.283 139 C C 2.557 177.495 174.990 -0.087 0.000 1.373 139 C CA 0.265 59.177 59.018 -0.176 0.000 1.781 139 C CB -1.868 25.808 27.740 -0.107 0.000 1.886 139 C HN 0.580 nan 8.230 nan 0.000 0.520 140 G N -0.673 108.090 108.800 -0.061 0.000 2.650 140 G HA2 0.068 4.030 3.960 0.003 0.000 0.214 140 G HA3 0.068 4.030 3.960 0.003 0.000 0.214 140 G C 1.103 176.129 174.900 0.210 0.000 1.136 140 G CA 0.118 45.257 45.100 0.065 0.000 0.789 140 G HN 0.434 nan 8.290 nan 0.000 0.536 141 F N 1.801 121.729 119.950 -0.037 0.000 2.202 141 F HA -0.010 4.519 4.527 0.003 0.000 0.301 141 F C 1.847 177.630 175.800 -0.029 0.000 1.082 141 F CA 0.414 58.392 58.000 -0.037 0.000 1.313 141 F CB -0.299 38.671 39.000 -0.049 0.000 1.024 141 F HN 0.144 nan 8.300 nan 0.000 0.495 142 D N -0.469 120.029 120.400 0.163 0.000 2.355 142 D HA -0.074 4.567 4.640 0.003 0.000 0.218 142 D C 0.606 176.938 176.300 0.053 0.000 1.004 142 D CA 0.348 54.396 54.000 0.079 0.000 0.880 142 D CB -0.368 40.457 40.800 0.042 0.000 0.911 142 D HN 0.190 nan 8.370 nan 0.000 0.528 143 D N 0.713 121.150 120.400 0.062 0.000 2.425 143 D HA 0.002 4.644 4.640 0.003 0.000 0.247 143 D C -1.569 174.752 176.300 0.035 0.000 1.147 143 D CA -1.573 52.453 54.000 0.043 0.000 0.879 143 D CB 2.020 42.849 40.800 0.048 0.000 1.179 143 D HN -0.092 nan 8.370 nan 0.000 0.456 144 P HA -0.064 nan 4.420 nan 0.000 0.221 144 P C 0.891 178.204 177.300 0.023 0.000 1.145 144 P CA 0.987 64.100 63.100 0.021 0.000 0.795 144 P CB 0.274 31.985 31.700 0.017 0.000 0.775 145 R N -0.992 119.525 120.500 0.027 0.000 2.275 145 R HA 0.252 4.593 4.340 0.003 0.000 0.199 145 R C 0.838 177.156 176.300 0.030 0.000 0.989 145 R CA 0.004 56.121 56.100 0.029 0.000 1.016 145 R CB -0.070 30.249 30.300 0.033 0.000 0.918 145 R HN 0.110 nan 8.270 nan 0.000 0.473 146 A N 1.846 124.684 122.820 0.029 0.000 2.331 146 A HA 0.217 4.539 4.320 0.003 0.000 0.283 146 A C -0.570 177.013 177.584 -0.003 0.000 1.142 146 A CA -0.284 51.766 52.037 0.020 0.000 0.812 146 A CB 0.565 19.589 19.000 0.040 0.000 1.074 146 A HN 0.171 nan 8.150 nan 0.000 0.497 147 E N 2.717 122.906 120.200 -0.018 0.000 2.244 147 E HA 0.490 4.842 4.350 0.003 0.000 0.260 147 E C -1.491 175.059 176.600 -0.084 0.000 0.884 147 E CA -0.406 55.975 56.400 -0.032 0.000 0.777 147 E CB 0.984 30.694 29.700 0.017 0.000 1.197 147 E HN 0.641 nan 8.360 nan 0.000 0.416 148 I N 4.397 124.880 120.570 -0.145 0.000 2.331 148 I HA 0.271 4.443 4.170 0.003 0.000 0.292 148 I C -0.544 175.472 176.117 -0.168 0.000 0.998 148 I CA -0.828 60.343 61.300 -0.215 0.000 1.267 148 I CB 1.502 39.289 38.000 -0.355 0.000 1.386 148 I HN 0.259 nan 8.210 nan 0.000 0.476 149 V N 7.221 127.019 119.914 -0.193 0.000 2.487 149 V HA 0.366 4.487 4.120 0.003 0.000 0.298 149 V C 0.010 175.974 176.094 -0.218 0.000 1.028 149 V CA -0.656 61.515 62.300 -0.215 0.000 0.860 149 V CB 2.087 33.687 31.823 -0.372 0.000 0.991 149 V HN 0.402 nan 8.190 nan 0.000 0.427 150 I N 4.712 125.193 120.570 -0.148 0.000 2.281 150 I HA 0.753 4.924 4.170 0.003 0.000 0.293 150 I C 0.445 176.505 176.117 -0.095 0.000 1.085 150 I CA 0.267 61.504 61.300 -0.106 0.000 1.257 150 I CB 0.369 38.332 38.000 -0.063 0.000 1.430 150 I HN 0.818 nan 8.210 nan 0.000 0.489 151 A N 6.087 128.842 122.820 -0.107 0.000 2.586 151 A HA 0.408 4.730 4.320 0.003 0.000 0.291 151 A C -0.700 176.872 177.584 -0.019 0.000 1.062 151 A CA -0.777 51.226 52.037 -0.057 0.000 0.666 151 A CB 1.277 20.228 19.000 -0.082 0.000 1.281 151 A HN 0.528 nan 8.150 nan 0.000 0.421 152 N N 0.690 119.411 118.700 0.035 0.000 2.420 152 N HA 0.204 4.945 4.740 0.003 0.000 0.262 152 N C 1.344 176.913 175.510 0.099 0.000 1.144 152 N CA 0.861 53.934 53.050 0.039 0.000 0.952 152 N CB 1.404 39.912 38.487 0.035 0.000 1.081 152 N HN 0.863 nan 8.380 nan 0.000 0.480 153 G N 3.308 112.154 108.800 0.076 0.000 2.469 153 G HA2 -0.280 3.681 3.960 0.003 0.000 0.220 153 G HA3 -0.280 3.681 3.960 0.003 0.000 0.220 153 G C 1.327 176.402 174.900 0.291 0.000 1.136 153 G CA 1.084 46.293 45.100 0.183 0.000 0.759 153 G HN 0.713 nan 8.290 nan 0.000 0.562 154 A N 0.339 123.233 122.820 0.124 0.000 1.969 154 A HA 0.067 4.389 4.320 0.003 0.000 0.218 154 A C 2.225 179.948 177.584 0.231 0.000 1.169 154 A CA 2.080 54.245 52.037 0.214 0.000 0.635 154 A CB -0.213 18.735 19.000 -0.086 0.000 0.810 154 A HN 0.335 nan 8.150 nan 0.000 0.445 155 E N -1.828 118.475 120.200 0.171 0.000 2.122 155 E HA -0.009 4.343 4.350 0.003 0.000 0.190 155 E C 1.681 178.406 176.600 0.208 0.000 0.977 155 E CA 0.761 57.252 56.400 0.152 0.000 0.820 155 E CB -0.403 29.366 29.700 0.114 0.000 0.770 155 E HN 0.705 nan 8.360 nan 0.000 0.462 156 Y N 0.308 120.696 120.300 0.148 0.000 2.163 156 Y HA -0.169 4.382 4.550 0.003 0.000 0.288 156 Y C 2.225 178.326 175.900 0.334 0.000 1.136 156 Y CA 1.279 59.506 58.100 0.212 0.000 1.147 156 Y CB -0.512 38.076 38.460 0.213 0.000 0.987 156 Y HN -0.040 nan 8.280 nan 0.000 0.509 157 V N 1.267 121.381 119.914 0.334 0.000 2.568 157 V HA -0.285 3.836 4.120 0.003 0.000 0.253 157 V C 2.161 178.392 176.094 0.227 0.000 1.072 157 V CA 2.109 64.585 62.300 0.293 0.000 1.084 157 V CB -0.438 31.520 31.823 0.226 0.000 0.676 157 V HN 0.447 nan 8.190 nan 0.000 0.469 158 R N -0.298 120.281 120.500 0.131 0.000 2.237 158 R HA -0.071 4.270 4.340 0.003 0.000 0.219 158 R C 2.036 178.313 176.300 -0.038 0.000 1.080 158 R CA 0.965 57.098 56.100 0.055 0.000 0.995 158 R CB -0.210 30.119 30.300 0.048 0.000 0.875 158 R HN 0.513 nan 8.270 nan 0.000 0.462 159 K N -0.225 120.073 120.400 -0.169 0.000 2.486 159 K HA 0.029 4.351 4.320 0.003 0.000 0.194 159 K C -0.236 175.971 176.600 -0.656 0.000 1.033 159 K CA 0.552 56.560 56.287 -0.465 0.000 1.004 159 K CB 0.252 32.314 32.500 -0.730 0.000 0.798 159 K HN -0.018 nan 8.250 nan 0.000 0.495 160 F N 0.793 120.701 119.950 -0.070 0.000 2.522 160 F HA 0.419 4.947 4.527 0.003 0.000 0.324 160 F C 0.109 175.893 175.800 -0.027 0.000 1.077 160 F CA -1.170 56.797 58.000 -0.055 0.000 0.944 160 F CB 1.388 40.387 39.000 -0.002 0.000 1.175 160 F HN -0.415 nan 8.300 nan 0.000 0.468 161 K N 1.407 121.885 120.400 0.129 0.000 2.535 161 K HA 0.232 4.554 4.320 0.003 0.000 0.250 161 K C -0.876 175.738 176.600 0.023 0.000 0.948 161 K CA -0.992 55.332 56.287 0.062 0.000 0.796 161 K CB 1.685 34.197 32.500 0.020 0.000 1.216 161 K HN 0.631 nan 8.250 nan 0.000 0.432 162 N N 1.533 120.238 118.700 0.009 0.000 2.714 162 N HA -0.224 4.517 4.740 0.003 0.000 0.253 162 N C 0.188 175.658 175.510 -0.067 0.000 1.024 162 N CA 1.300 54.336 53.050 -0.023 0.000 0.726 162 N CB -0.339 38.135 38.487 -0.022 0.000 0.908 162 N HN 0.741 nan 8.380 nan 0.000 0.542 163 E N -0.904 119.219 120.200 -0.128 0.000 2.354 163 E HA 0.340 4.691 4.350 0.003 0.000 0.203 163 E C -0.373 175.907 176.600 -0.534 0.000 0.841 163 E CA 0.562 56.731 56.400 -0.386 0.000 1.046 163 E CB 0.278 29.603 29.700 -0.625 0.000 1.040 163 E HN 0.342 nan 8.360 nan 0.000 0.504 164 F N 0.801 120.716 119.950 -0.058 0.000 2.432 164 F HA 0.326 4.854 4.527 0.003 0.000 0.329 164 F C 1.191 176.963 175.800 -0.047 0.000 1.076 164 F CA -0.701 57.254 58.000 -0.075 0.000 1.018 164 F CB 1.196 40.141 39.000 -0.093 0.000 1.201 164 F HN -0.133 nan 8.300 nan 0.000 0.489 165 D N 0.421 120.882 120.400 0.102 0.000 2.277 165 D HA 0.094 4.736 4.640 0.003 0.000 0.209 165 D C -0.116 176.161 176.300 -0.039 0.000 0.970 165 D CA 1.226 55.188 54.000 -0.062 0.000 0.874 165 D CB 0.709 41.251 40.800 -0.430 0.000 0.982 165 D HN 0.075 nan 8.370 nan 0.000 0.504 166 V N 1.397 121.305 119.914 -0.009 0.000 2.808 166 V HA 0.405 4.527 4.120 0.003 0.000 0.308 166 V C -0.515 175.565 176.094 -0.023 0.000 1.099 166 V CA -0.721 61.579 62.300 -0.000 0.000 0.920 166 V CB 3.016 34.792 31.823 -0.079 0.000 1.014 166 V HN -0.107 nan 8.190 nan 0.000 0.425 167 I N 5.015 125.586 120.570 0.002 0.000 2.466 167 I HA 0.550 4.721 4.170 0.003 0.000 0.289 167 I C -1.038 174.973 176.117 -0.176 0.000 1.026 167 I CA -0.390 60.875 61.300 -0.058 0.000 1.078 167 I CB 2.048 40.115 38.000 0.111 0.000 1.249 167 I HN 0.445 nan 8.210 nan 0.000 0.429 168 I N 6.687 127.149 120.570 -0.181 0.000 2.436 168 I HA 0.374 4.546 4.170 0.003 0.000 0.289 168 I C -0.578 175.474 176.117 -0.108 0.000 1.010 168 I CA -0.737 60.437 61.300 -0.210 0.000 1.098 168 I CB 2.022 39.948 38.000 -0.124 0.000 1.266 168 I HN 0.287 nan 8.210 nan 0.000 0.434 169 I N 5.141 125.642 120.570 -0.116 0.000 2.307 169 I HA 0.163 4.335 4.170 0.003 0.000 0.287 169 I C 0.037 176.257 176.117 0.172 0.000 1.054 169 I CA -0.042 61.321 61.300 0.105 0.000 1.218 169 I CB 0.619 38.774 38.000 0.258 0.000 1.398 169 I HN 0.538 nan 8.210 nan 0.000 0.475 170 D N 5.661 126.175 120.400 0.190 0.000 2.973 170 D HA 0.330 4.971 4.640 0.003 0.000 0.263 170 D C -0.183 176.279 176.300 0.270 0.000 1.266 170 D CA 0.143 54.313 54.000 0.284 0.000 0.975 170 D CB 0.427 41.389 40.800 0.270 0.000 1.032 170 D HN 0.624 nan 8.370 nan 0.000 0.510 183 F N -1.965 117.824 119.950 -0.270 0.000 2.925 183 F HA 0.289 4.817 4.527 0.002 0.000 0.355 183 F C 1.200 176.988 175.800 -0.021 0.000 1.073 183 F CA -0.322 57.680 58.000 0.004 0.000 1.127 183 F CB -0.397 38.812 39.000 0.348 0.000 1.123 183 F HN -0.079 nan 8.300 nan 0.000 0.551 184 T N -1.432 113.162 114.554 0.068 0.000 2.868 184 T HA 0.158 4.510 4.350 0.003 0.000 0.292 184 T C 1.031 175.810 174.700 0.131 0.000 1.028 184 T CA -0.101 62.085 62.100 0.143 0.000 1.059 184 T CB 1.843 70.775 68.868 0.107 0.000 0.991 184 T HN 0.369 nan 8.240 nan 0.000 0.531 185 E N 0.198 120.509 120.200 0.185 0.000 2.153 185 E HA -0.213 4.139 4.350 0.003 0.000 0.194 185 E C 1.910 178.581 176.600 0.118 0.000 0.988 185 E CA 1.211 57.735 56.400 0.206 0.000 0.811 185 E CB -0.028 29.734 29.700 0.104 0.000 0.746 185 E HN 0.900 nan 8.360 nan 0.000 0.466 186 E N -0.311 119.936 120.200 0.078 0.000 2.077 186 E HA -0.215 4.136 4.350 0.003 0.000 0.193 186 E C 1.877 178.507 176.600 0.049 0.000 0.989 186 E CA 1.085 57.513 56.400 0.047 0.000 0.800 186 E CB -0.248 29.482 29.700 0.050 0.000 0.746 186 E HN 0.324 nan 8.360 nan 0.000 0.452 187 F N 0.400 120.287 119.950 -0.105 0.000 2.102 187 F HA -0.214 4.315 4.527 0.003 0.000 0.298 187 F C 1.647 177.394 175.800 -0.090 0.000 1.105 187 F CA 1.450 59.356 58.000 -0.157 0.000 1.239 187 F CB -0.491 38.311 39.000 -0.330 0.000 0.991 187 F HN 0.052 nan 8.300 nan 0.000 0.474 188 Y N 0.266 120.521 120.300 -0.075 0.000 2.293 188 Y HA -0.185 4.366 4.550 0.003 0.000 0.291 188 Y C 2.629 178.406 175.900 -0.204 0.000 1.137 188 Y CA 1.534 59.534 58.100 -0.167 0.000 1.202 188 Y CB -1.253 37.204 38.460 -0.005 0.000 0.990 188 Y HN 0.200 nan 8.280 nan 0.000 0.537 189 Q N 0.413 120.188 119.800 -0.041 0.000 2.119 189 Q HA -0.072 4.270 4.340 0.003 0.000 0.201 189 Q C 2.300 178.259 176.000 -0.069 0.000 0.972 189 Q CA 1.552 57.281 55.803 -0.124 0.000 0.847 189 Q CB -0.457 28.210 28.738 -0.117 0.000 0.903 189 Q HN 0.376 nan 8.270 nan 0.000 0.433 190 A N -0.804 121.964 122.820 -0.087 0.000 1.930 190 A HA -0.164 4.157 4.320 0.003 0.000 0.217 190 A C 2.363 179.919 177.584 -0.045 0.000 1.175 190 A CA 1.400 53.403 52.037 -0.056 0.000 0.627 190 A CB -0.978 17.989 19.000 -0.055 0.000 0.815 190 A HN 0.575 nan 8.150 nan 0.000 0.443 191 C N -2.432 116.788 119.300 -0.134 0.000 2.446 191 C HA -0.050 4.412 4.460 0.003 0.000 0.277 191 C C 2.460 177.525 174.990 0.125 0.000 1.275 191 C CA 0.950 59.969 59.018 0.003 0.000 1.727 191 C CB -1.501 26.259 27.740 0.035 0.000 2.010 191 C HN 0.738 nan 8.230 nan 0.000 0.486 192 Y N 2.405 122.628 120.300 -0.128 0.000 2.128 192 Y HA -0.198 4.353 4.550 0.003 0.000 0.284 192 Y C 2.051 177.874 175.900 -0.128 0.000 1.154 192 Y CA 2.116 60.034 58.100 -0.304 0.000 1.149 192 Y CB -0.443 37.570 38.460 -0.745 0.000 0.976 192 Y HN 0.330 nan 8.280 nan 0.000 0.505 193 D N -0.148 120.331 120.400 0.131 0.000 2.219 193 D HA -0.077 4.565 4.640 0.003 0.000 0.205 193 D C 2.064 178.399 176.300 0.058 0.000 0.970 193 D CA 1.198 55.252 54.000 0.091 0.000 0.851 193 D CB -0.369 40.482 40.800 0.084 0.000 0.943 193 D HN 0.490 nan 8.370 nan 0.000 0.488 194 A N 0.077 122.958 122.820 0.103 0.000 2.123 194 A HA 0.100 4.422 4.320 0.003 0.000 0.214 194 A C 1.213 178.907 177.584 0.184 0.000 1.152 194 A CA 0.088 52.240 52.037 0.192 0.000 0.728 194 A CB -0.127 19.055 19.000 0.303 0.000 0.814 194 A HN 0.127 nan 8.150 nan 0.000 0.464 195 L N 0.346 121.632 121.223 0.105 0.000 2.439 195 L HA 0.218 4.560 4.340 0.003 0.000 0.261 195 L C 0.538 177.404 176.870 -0.007 0.000 1.153 195 L CA -0.530 54.361 54.840 0.085 0.000 0.808 195 L CB 0.904 43.003 42.059 0.065 0.000 1.126 195 L HN 0.205 nan 8.230 nan 0.000 0.460 196 K N 0.453 120.867 120.400 0.023 0.000 2.140 196 K HA 0.019 4.341 4.320 0.003 0.000 0.237 196 K C 1.045 177.625 176.600 -0.032 0.000 1.045 196 K CA -0.248 56.040 56.287 0.000 0.000 0.896 196 K CB 0.469 32.992 32.500 0.039 0.000 1.122 196 K HN 0.598 nan 8.250 nan 0.000 0.503 197 E N 0.781 120.965 120.200 -0.025 0.000 2.160 197 E HA -0.225 4.127 4.350 0.003 0.000 0.195 197 E C 0.387 176.974 176.600 -0.023 0.000 0.991 197 E CA 1.865 58.241 56.400 -0.039 0.000 0.810 197 E CB -0.156 29.535 29.700 -0.016 0.000 0.742 197 E HN 0.579 nan 8.360 nan 0.000 0.466 198 D N 0.145 120.554 120.400 0.016 0.000 2.593 198 D HA 0.199 4.841 4.640 0.003 0.000 0.241 198 D C 0.502 176.850 176.300 0.080 0.000 1.257 198 D CA -0.166 53.843 54.000 0.015 0.000 0.828 198 D CB -0.201 40.578 40.800 -0.034 0.000 1.049 198 D HN 0.188 nan 8.370 nan 0.000 0.490 199 G N 0.270 109.144 108.800 0.123 0.000 2.569 199 G HA2 0.462 4.424 3.960 0.003 0.000 0.249 199 G HA3 0.462 4.424 3.960 0.003 0.000 0.249 199 G C 0.274 175.299 174.900 0.208 0.000 1.216 199 G CA -0.163 45.069 45.100 0.221 0.000 0.845 199 G HN 0.283 nan 8.290 nan 0.000 0.568 200 V N -1.004 119.065 119.914 0.257 0.000 3.113 200 V HA 0.926 5.048 4.120 0.003 0.000 0.316 200 V C -0.835 175.324 176.094 0.109 0.000 1.125 200 V CA -1.371 61.015 62.300 0.143 0.000 1.026 200 V CB 1.844 33.851 31.823 0.306 0.000 1.080 200 V HN 0.821 nan 8.190 nan 0.000 0.444 201 F N 1.322 121.073 119.950 -0.332 0.000 2.619 201 F HA 0.825 5.353 4.527 0.002 0.000 0.308 201 F C -0.528 175.132 175.800 -0.233 0.000 1.097 201 F CA 0.349 58.175 58.000 -0.290 0.000 0.953 201 F CB 2.130 40.817 39.000 -0.522 0.000 1.287 201 F HN 1.044 nan 8.300 nan 0.000 0.446 202 S N 3.797 119.108 115.700 -0.649 0.000 2.536 202 S HA 0.954 5.426 4.470 0.003 0.000 0.271 202 S C -1.559 172.693 174.600 -0.581 0.000 1.134 202 S CA -0.261 57.755 58.200 -0.306 0.000 0.897 202 S CB 1.581 64.832 63.200 0.085 0.000 1.094 202 S HN 1.559 nan 8.310 nan 0.000 0.473 203 A N 2.014 124.731 122.820 -0.173 0.000 2.488 203 A HA 0.721 5.042 4.320 0.003 0.000 0.298 203 A C -0.554 177.153 177.584 0.205 0.000 1.044 203 A CA -0.846 51.201 52.037 0.017 0.000 0.693 203 A CB 1.113 20.225 19.000 0.187 0.000 1.272 203 A HN 1.078 nan 8.150 nan 0.000 0.402 204 E N 0.668 121.049 120.200 0.302 0.000 2.344 204 E HA 0.371 4.723 4.350 0.003 0.000 0.270 204 E C 0.189 176.955 176.600 0.275 0.000 1.021 204 E CA 0.238 56.824 56.400 0.310 0.000 0.887 204 E CB 0.408 30.471 29.700 0.604 0.000 0.997 204 E HN 0.516 nan 8.360 nan 0.000 0.429 205 T N 0.496 115.084 114.554 0.058 0.000 3.266 205 T HA 0.190 4.542 4.350 0.003 0.000 0.278 205 T C -0.081 174.674 174.700 0.091 0.000 1.010 205 T CA -0.476 61.761 62.100 0.229 0.000 0.909 205 T CB -0.441 68.511 68.868 0.140 0.000 1.122 205 T HN 0.710 nan 8.240 nan 0.000 0.536 206 E N 1.783 121.677 120.200 -0.510 0.000 7.835 206 E HA -0.156 4.195 4.350 0.003 0.000 0.160 206 E C -1.138 174.655 176.600 -1.345 0.000 1.465 206 E CA 0.900 56.532 56.400 -1.279 0.000 2.539 206 E CB -0.678 28.759 29.700 -0.438 0.000 1.573 206 E HN 0.785 nan 8.360 nan 0.000 0.447 207 D N 1.367 121.093 120.400 -1.122 0.000 2.264 207 D HA 0.162 4.804 4.640 0.003 0.000 0.250 207 D C -2.085 173.990 176.300 -0.374 0.000 1.113 207 D CA -1.671 52.001 54.000 -0.546 0.000 0.871 207 D CB 1.108 41.856 40.800 -0.087 0.000 1.167 207 D HN 0.079 nan 8.370 nan 0.000 0.447 208 P HA 0.112 nan 4.420 nan 0.000 0.226 208 P C -0.669 176.632 177.300 0.002 0.000 1.758 208 P CA -0.133 62.652 63.100 -0.525 0.000 0.896 208 P CB -0.385 30.705 31.700 -1.016 0.000 1.784 209 F N -0.572 119.263 119.950 -0.190 0.000 1.901 209 F HA 0.161 4.690 4.527 0.003 0.000 0.224 209 F C 1.578 177.238 175.800 -0.233 0.000 1.236 209 F CA -0.034 57.819 58.000 -0.244 0.000 1.304 209 F CB 0.037 38.806 39.000 -0.384 0.000 1.866 209 F HN -0.341 nan 8.300 nan 0.000 0.262 210 Y N 0.710 121.037 120.300 0.044 0.000 2.373 210 Y HA -0.028 4.524 4.550 0.003 0.000 0.293 210 Y C 0.879 176.771 175.900 -0.013 0.000 1.129 210 Y CA 1.113 59.188 58.100 -0.042 0.000 1.226 210 Y CB -0.192 38.293 38.460 0.041 0.000 1.000 210 Y HN 0.090 nan 8.280 nan 0.000 0.549 211 D N -0.408 120.075 120.400 0.140 0.000 2.755 211 D HA 0.082 4.724 4.640 0.003 0.000 0.257 211 D C 1.460 177.853 176.300 0.155 0.000 1.291 211 D CA 0.115 54.189 54.000 0.124 0.000 0.836 211 D CB 0.248 41.095 40.800 0.079 0.000 1.059 211 D HN 0.256 nan 8.370 nan 0.000 0.486 212 I N 1.495 122.129 120.570 0.106 0.000 2.264 212 I HA -0.166 4.006 4.170 0.003 0.000 0.248 212 I C 2.208 178.448 176.117 0.204 0.000 1.111 212 I CA 1.498 62.891 61.300 0.154 0.000 1.382 212 I CB -0.221 37.831 38.000 0.087 0.000 1.060 212 I HN 0.094 nan 8.210 nan 0.000 0.418 213 G N 0.141 109.032 108.800 0.152 0.000 2.459 213 G HA2 -0.321 3.641 3.960 0.003 0.000 0.217 213 G HA3 -0.321 3.641 3.960 0.003 0.000 0.217 213 G C 1.619 176.610 174.900 0.151 0.000 1.183 213 G CA 0.820 45.996 45.100 0.127 0.000 0.776 213 G HN 0.656 nan 8.290 nan 0.000 0.552 214 W N 0.925 122.246 121.300 0.036 0.000 2.358 214 W HA -0.098 4.563 4.660 0.003 0.000 0.303 214 W C 2.053 178.613 176.519 0.068 0.000 1.208 214 W CA 1.242 58.602 57.345 0.025 0.000 1.274 214 W CB -0.664 28.796 29.460 -0.001 0.000 1.138 214 W HN 0.210 nan 8.180 nan 0.000 0.515 215 F N 2.570 122.504 119.950 -0.026 0.000 2.065 215 F HA -0.248 4.281 4.527 0.003 0.000 0.298 215 F C 2.376 178.071 175.800 -0.176 0.000 1.112 215 F CA 2.972 60.886 58.000 -0.143 0.000 1.212 215 F CB -0.697 38.258 39.000 -0.076 0.000 0.975 215 F HN -0.217 nan 8.300 nan 0.000 0.476 216 K N -0.161 120.097 120.400 -0.237 0.000 2.057 216 K HA -0.170 4.152 4.320 0.003 0.000 0.207 216 K C 1.990 178.448 176.600 -0.238 0.000 1.049 216 K CA 1.567 57.681 56.287 -0.288 0.000 0.931 216 K CB -0.667 31.790 32.500 -0.071 0.000 0.714 216 K HN 0.292 nan 8.250 nan 0.000 0.440 217 L N 1.228 122.315 121.223 -0.225 0.000 2.046 217 L HA -0.149 4.193 4.340 0.003 0.000 0.208 217 L C 2.238 178.922 176.870 -0.310 0.000 1.077 217 L CA 1.796 56.504 54.840 -0.221 0.000 0.747 217 L CB -0.672 41.274 42.059 -0.188 0.000 0.896 217 L HN 0.143 nan 8.230 nan 0.000 0.432 218 A N -1.390 121.105 122.820 -0.542 0.000 1.877 218 A HA -0.302 4.020 4.320 0.003 0.000 0.216 218 A C 2.318 179.687 177.584 -0.359 0.000 1.186 218 A CA 1.888 53.624 52.037 -0.500 0.000 0.620 218 A CB -1.280 17.293 19.000 -0.711 0.000 0.822 218 A HN 0.623 nan 8.150 nan 0.000 0.443 219 Y N 0.616 120.632 120.300 -0.474 0.000 2.128 219 Y HA -0.240 4.312 4.550 0.003 0.000 0.284 219 Y C 2.514 178.240 175.900 -0.290 0.000 1.154 219 Y CA 2.144 60.004 58.100 -0.399 0.000 1.149 219 Y CB -0.182 37.966 38.460 -0.521 0.000 0.976 219 Y HN 0.163 nan 8.280 nan 0.000 0.505 220 R N 0.520 120.847 120.500 -0.288 0.000 2.083 220 R HA -0.151 4.190 4.340 0.003 0.000 0.237 220 R C 2.320 178.454 176.300 -0.277 0.000 1.137 220 R CA 1.961 57.897 56.100 -0.274 0.000 0.951 220 R CB -0.723 29.504 30.300 -0.121 0.000 0.851 220 R HN 0.456 nan 8.270 nan 0.000 0.434 221 R N 0.047 120.418 120.500 -0.215 0.000 2.092 221 R HA 0.037 4.379 4.340 0.003 0.000 0.231 221 R C 2.452 178.601 176.300 -0.252 0.000 1.119 221 R CA 1.087 57.117 56.100 -0.116 0.000 0.970 221 R CB -0.306 30.065 30.300 0.118 0.000 0.864 221 R HN 0.205 nan 8.270 nan 0.000 0.440 222 I N 0.781 121.034 120.570 -0.528 0.000 2.252 222 I HA -0.241 3.930 4.170 0.003 0.000 0.245 222 I C 2.416 178.346 176.117 -0.311 0.000 1.102 222 I CA 1.388 62.345 61.300 -0.571 0.000 1.385 222 I CB -0.350 37.256 38.000 -0.656 0.000 1.064 222 I HN 0.199 nan 8.210 nan 0.000 0.414 223 S N 0.507 115.941 115.700 -0.443 0.000 2.447 223 S HA -0.141 4.331 4.470 0.003 0.000 0.233 223 S C 1.876 176.335 174.600 -0.235 0.000 1.006 223 S CA 0.821 58.789 58.200 -0.388 0.000 0.957 223 S CB -0.237 62.553 63.200 -0.682 0.000 0.773 223 S HN 0.230 nan 8.310 nan 0.000 0.507 224 K N 0.777 121.045 120.400 -0.220 0.000 2.366 224 K HA 0.292 4.613 4.320 0.003 0.000 0.198 224 K C 1.681 178.166 176.600 -0.192 0.000 1.044 224 K CA 0.543 56.729 56.287 -0.169 0.000 0.973 224 K CB -0.222 32.197 32.500 -0.135 0.000 0.767 224 K HN 0.366 nan 8.250 nan 0.000 0.475 225 V N -0.577 119.211 119.914 -0.210 0.000 2.690 225 V HA 0.161 4.282 4.120 0.003 0.000 0.240 225 V C 0.307 176.108 176.094 -0.488 0.000 1.078 225 V CA 0.432 62.504 62.300 -0.380 0.000 1.102 225 V CB -0.068 31.536 31.823 -0.366 0.000 0.800 225 V HN -0.043 nan 8.190 nan 0.000 0.479 226 F N 0.596 120.412 119.950 -0.223 0.000 2.404 226 F HA 0.380 4.909 4.527 0.003 0.000 0.345 226 F C -1.346 174.404 175.800 -0.082 0.000 1.110 226 F CA -2.061 55.882 58.000 -0.095 0.000 1.130 226 F CB 0.761 39.678 39.000 -0.137 0.000 1.129 226 F HN -0.036 nan 8.300 nan 0.000 0.500 227 P HA -0.112 nan 4.420 nan 0.000 0.217 227 P C -0.049 177.312 177.300 0.101 0.000 1.150 227 P CA 1.389 64.542 63.100 0.088 0.000 0.832 227 P CB 0.353 32.114 31.700 0.101 0.000 0.787 228 I N -0.452 120.206 120.570 0.145 0.000 2.355 228 I HA 0.235 4.407 4.170 0.003 0.000 0.288 228 I C -0.298 175.880 176.117 0.103 0.000 0.999 228 I CA 0.098 61.480 61.300 0.136 0.000 1.163 228 I CB 1.062 39.168 38.000 0.176 0.000 1.316 228 I HN -0.225 nan 8.210 nan 0.000 0.454 229 T N 6.812 121.436 114.554 0.116 0.000 3.031 229 T HA 0.498 4.850 4.350 0.003 0.000 0.305 229 T C -0.272 174.597 174.700 0.282 0.000 0.985 229 T CA -0.759 61.403 62.100 0.104 0.000 1.008 229 T CB 1.645 70.470 68.868 -0.072 0.000 1.005 229 T HN 0.325 nan 8.240 nan 0.000 0.444 230 R N 2.186 122.936 120.500 0.416 0.000 2.574 230 R HA 0.563 4.905 4.340 0.003 0.000 0.288 230 R C -0.984 175.661 176.300 0.574 0.000 1.004 230 R CA -0.708 55.699 56.100 0.511 0.000 0.895 230 R CB 2.190 32.815 30.300 0.542 0.000 1.191 230 R HN 0.414 nan 8.270 nan 0.000 0.444 231 V N 4.640 124.788 119.914 0.390 0.000 2.546 231 V HA 0.361 4.483 4.120 0.003 0.000 0.284 231 V C -0.443 175.746 176.094 0.159 0.000 1.050 231 V CA -0.397 62.046 62.300 0.238 0.000 0.981 231 V CB 0.635 32.511 31.823 0.089 0.000 0.990 231 V HN 0.697 nan 8.190 nan 0.000 0.474 232 Y N 3.454 123.661 120.300 -0.155 0.000 2.536 232 Y HA 0.880 5.432 4.550 0.003 0.000 0.347 232 Y C -1.037 174.792 175.900 -0.119 0.000 1.000 232 Y CA -1.544 56.267 58.100 -0.482 0.000 1.051 232 Y CB 1.364 39.042 38.460 -1.304 0.000 1.259 232 Y HN 0.382 nan 8.280 nan 0.000 0.468 233 L N 2.353 123.555 121.223 -0.036 0.000 2.333 233 L HA 0.980 5.322 4.340 0.003 0.000 0.269 233 L C 0.040 176.955 176.870 0.075 0.000 1.010 233 L CA -1.100 53.726 54.840 -0.024 0.000 0.818 233 L CB 2.310 44.279 42.059 -0.150 0.000 1.306 233 L HN 1.038 nan 8.230 nan 0.000 0.430 234 G N 0.312 109.189 108.800 0.128 0.000 2.718 234 G HA2 0.615 4.577 3.960 0.003 0.000 0.295 234 G HA3 0.615 4.577 3.960 0.003 0.000 0.295 234 G C -1.555 173.361 174.900 0.027 0.000 1.421 234 G CA -0.506 44.679 45.100 0.142 0.000 0.902 234 G HN 0.167 nan 8.290 nan 0.000 0.501 235 F N 1.050 121.145 119.950 0.241 0.000 2.429 235 F HA 0.627 5.156 4.527 0.003 0.000 0.348 235 F C 0.758 176.559 175.800 0.001 0.000 1.109 235 F CA -0.407 57.684 58.000 0.151 0.000 1.232 235 F CB 1.648 40.773 39.000 0.210 0.000 1.157 235 F HN 0.089 nan 8.300 nan 0.000 0.564 236 M N 3.330 123.012 119.600 0.136 0.000 2.060 236 M HA 0.077 4.559 4.480 0.003 0.000 0.231 236 M C 0.730 176.954 176.300 -0.127 0.000 0.936 236 M CA -0.421 54.785 55.300 -0.156 0.000 0.981 236 M CB 0.816 33.230 32.600 -0.310 0.000 2.216 236 M HN 0.765 nan 8.290 nan 0.000 0.399 237 T N -1.620 112.866 114.554 -0.114 0.000 2.969 237 T HA -0.064 4.287 4.350 0.003 0.000 0.271 237 T C 1.034 175.686 174.700 -0.081 0.000 1.127 237 T CA 1.904 63.964 62.100 -0.068 0.000 1.102 237 T CB -0.728 68.105 68.868 -0.059 0.000 0.855 237 T HN 0.642 nan 8.240 nan 0.000 0.536 238 T N -3.136 111.320 114.554 -0.163 0.000 3.209 238 T HA 0.351 4.703 4.350 0.003 0.000 0.295 238 T C -0.355 174.351 174.700 0.010 0.000 0.977 238 T CA -0.810 61.240 62.100 -0.082 0.000 0.922 238 T CB -0.049 68.761 68.868 -0.096 0.000 1.152 238 T HN 0.201 nan 8.240 nan 0.000 0.527 239 Y N 2.004 122.150 120.300 -0.256 0.000 2.453 239 Y HA 0.537 5.089 4.550 0.003 0.000 0.326 239 Y C -2.523 173.257 175.900 -0.200 0.000 1.186 239 Y CA -3.579 54.279 58.100 -0.403 0.000 1.200 239 Y CB 0.809 38.686 38.460 -0.971 0.000 1.247 239 Y HN -0.055 nan 8.280 nan 0.000 0.482 240 P HA -0.046 nan 4.420 nan 0.000 0.256 240 P C 0.484 177.816 177.300 0.053 0.000 1.173 240 P CA 1.952 64.803 63.100 -0.416 0.000 0.768 240 P CB 0.456 31.861 31.700 -0.491 0.000 0.758 241 S N 2.463 118.210 115.700 0.078 0.000 2.105 241 S HA -0.237 4.235 4.470 0.003 0.000 0.242 241 S C 1.559 176.189 174.600 0.050 0.000 1.128 241 S CA 1.781 60.039 58.200 0.096 0.000 1.482 241 S CB -2.550 60.651 63.200 0.002 0.000 1.865 241 S HN 1.105 nan 8.310 nan 0.000 0.577 242 G N 1.581 110.456 108.800 0.126 0.000 2.184 242 G HA2 -0.344 3.618 3.960 0.003 0.000 0.264 242 G HA3 -0.344 3.618 3.960 0.003 0.000 0.264 242 G C 0.040 175.049 174.900 0.181 0.000 0.975 242 G CA 0.870 46.056 45.100 0.142 0.000 0.642 242 G HN 1.641 nan 8.290 nan 0.000 0.536 243 M N 1.179 120.864 119.600 0.143 0.000 2.036 243 M HA 0.557 5.038 4.480 0.003 0.000 0.337 243 M C -0.548 175.828 176.300 0.126 0.000 1.012 243 M CA -0.985 54.348 55.300 0.055 0.000 0.962 243 M CB 0.407 32.979 32.600 -0.046 0.000 1.423 243 M HN 0.270 nan 8.290 nan 0.000 0.405 244 W N 3.748 124.958 121.300 -0.150 0.000 2.496 244 W HA 0.542 5.203 4.660 0.002 0.000 0.327 244 W C -0.544 175.743 176.519 -0.386 0.000 1.086 244 W CA -0.520 56.687 57.345 -0.230 0.000 1.222 244 W CB 2.057 31.419 29.460 -0.162 0.000 1.304 244 W HN 0.684 nan 8.180 nan 0.000 0.547 245 S N 3.732 118.943 115.700 -0.816 0.000 2.578 245 S HA 0.724 5.196 4.470 0.003 0.000 0.301 245 S C -1.501 172.602 174.600 -0.827 0.000 1.091 245 S CA -0.456 57.377 58.200 -0.611 0.000 1.032 245 S CB 2.076 65.058 63.200 -0.363 0.000 1.064 245 S HN 0.395 nan 8.310 nan 0.000 0.508 246 Y N -0.521 119.519 120.300 -0.433 0.000 2.553 246 Y HA 0.574 5.125 4.550 0.003 0.000 0.347 246 Y C -0.014 175.632 175.900 -0.424 0.000 1.019 246 Y CA -0.939 56.836 58.100 -0.542 0.000 1.032 246 Y CB 2.584 40.319 38.460 -1.208 0.000 1.284 246 Y HN 0.670 nan 8.280 nan 0.000 0.466 247 T N 3.248 117.837 114.554 0.059 0.000 2.815 247 T HA 0.334 4.686 4.350 0.003 0.000 0.289 247 T C -1.315 173.625 174.700 0.400 0.000 1.000 247 T CA -0.513 61.727 62.100 0.233 0.000 0.958 247 T CB 0.184 69.160 68.868 0.180 0.000 0.944 247 T HN 0.418 nan 8.240 nan 0.000 0.442 248 F N 3.407 123.630 119.950 0.455 0.000 2.385 248 F HA 0.718 5.247 4.527 0.003 0.000 0.336 248 F C -0.101 175.839 175.800 0.233 0.000 1.100 248 F CA -0.611 57.635 58.000 0.410 0.000 1.116 248 F CB 0.494 39.784 39.000 0.483 0.000 1.166 248 F HN 0.632 nan 8.300 nan 0.000 0.511 249 A N 3.637 125.925 122.820 -0.886 0.000 2.572 249 A HA 0.789 5.111 4.320 0.003 0.000 0.295 249 A C -1.090 175.890 177.584 -1.007 0.000 1.072 249 A CA 0.045 51.561 52.037 -0.869 0.000 0.691 249 A CB 1.426 19.718 19.000 -1.179 0.000 1.291 249 A HN 1.290 nan 8.150 nan 0.000 0.404 250 S N 0.279 115.742 115.700 -0.396 0.000 2.672 250 S HA 0.543 5.015 4.470 0.003 0.000 0.271 250 S C -0.512 174.241 174.600 0.254 0.000 1.171 250 S CA -0.591 57.585 58.200 -0.040 0.000 0.817 250 S CB 1.058 64.269 63.200 0.018 0.000 1.150 250 S HN 0.579 nan 8.310 nan 0.000 0.478 251 K N -0.011 120.501 120.400 0.187 0.000 2.397 251 K HA 0.425 4.746 4.320 0.003 0.000 0.202 251 K C 0.994 177.664 176.600 0.117 0.000 1.022 251 K CA 0.377 56.758 56.287 0.156 0.000 1.141 251 K CB 0.570 33.083 32.500 0.021 0.000 0.857 251 K HN 0.877 nan 8.250 nan 0.000 0.514 252 G N 0.794 109.668 108.800 0.124 0.000 3.724 252 G HA2 -0.032 3.930 3.960 0.003 0.000 0.212 252 G HA3 -0.032 3.930 3.960 0.003 0.000 0.212 252 G C -0.041 174.928 174.900 0.116 0.000 0.928 252 G CA -0.697 44.464 45.100 0.102 0.000 0.879 252 G HN 0.082 nan 8.290 nan 0.000 0.424 253 I N 3.061 123.719 120.570 0.146 0.000 2.587 253 I HA 0.143 4.314 4.170 0.003 0.000 0.284 253 I C -0.232 176.026 176.117 0.234 0.000 1.134 253 I CA 0.118 61.522 61.300 0.173 0.000 1.410 253 I CB 0.744 38.869 38.000 0.208 0.000 1.392 253 I HN 0.120 nan 8.210 nan 0.000 0.545 254 D N 9.861 130.334 120.400 0.123 0.000 2.277 254 D HA 0.145 4.787 4.640 0.003 0.000 0.249 254 D C -1.525 174.732 176.300 -0.072 0.000 1.134 254 D CA -1.753 52.284 54.000 0.061 0.000 0.863 254 D CB 2.031 42.842 40.800 0.019 0.000 1.143 254 D HN 0.298 nan 8.370 nan 0.000 0.458 255 P HA -0.103 nan 4.420 nan 0.000 0.225 255 P C 1.232 178.273 177.300 -0.432 0.000 1.148 255 P CA 0.618 63.332 63.100 -0.644 0.000 0.779 255 P CB 0.716 31.652 31.700 -1.273 0.000 0.780 256 I N -0.246 120.136 120.570 -0.314 0.000 3.132 256 I HA 0.070 4.242 4.170 0.003 0.000 0.255 256 I C 2.264 178.377 176.117 -0.007 0.000 1.118 256 I CA 0.638 61.847 61.300 -0.151 0.000 1.463 256 I CB -1.125 36.771 38.000 -0.173 0.000 1.356 256 I HN -0.074 nan 8.210 nan 0.000 0.463 257 K N 0.934 121.318 120.400 -0.026 0.000 2.147 257 K HA -0.131 4.191 4.320 0.003 0.000 0.205 257 K C 0.528 177.139 176.600 0.018 0.000 1.049 257 K CA 1.211 57.500 56.287 0.003 0.000 0.936 257 K CB 0.038 32.538 32.500 -0.000 0.000 0.722 257 K HN 0.291 nan 8.250 nan 0.000 0.446 258 D N -0.186 120.231 120.400 0.027 0.000 2.388 258 D HA 0.018 4.659 4.640 0.003 0.000 0.221 258 D C -0.657 175.684 176.300 0.068 0.000 1.133 258 D CA -0.078 53.943 54.000 0.035 0.000 0.831 258 D CB 0.023 40.847 40.800 0.039 0.000 0.962 258 D HN -0.010 nan 8.370 nan 0.000 0.502 259 F N 2.229 122.113 119.950 -0.110 0.000 2.420 259 F HA 0.243 4.772 4.527 0.003 0.000 0.352 259 F C -0.004 175.709 175.800 -0.145 0.000 1.108 259 F CA -1.209 56.688 58.000 -0.173 0.000 1.162 259 F CB 0.976 39.818 39.000 -0.264 0.000 1.118 259 F HN -0.309 nan 8.300 nan 0.000 0.510 260 D N 8.920 128.876 120.400 -0.739 0.000 2.460 260 D HA 0.318 4.959 4.640 0.003 0.000 0.232 260 D C -1.792 173.871 176.300 -1.062 0.000 1.079 260 D CA -2.602 51.004 54.000 -0.656 0.000 0.864 260 D CB 1.484 42.100 40.800 -0.306 0.000 1.048 260 D HN 0.275 nan 8.370 nan 0.000 0.523 261 P HA -0.154 nan 4.420 nan 0.000 0.221 261 P C 0.778 177.804 177.300 -0.457 0.000 1.145 261 P CA 0.873 63.470 63.100 -0.839 0.000 0.795 261 P CB 0.526 31.970 31.700 -0.427 0.000 0.775 262 E N 0.612 120.610 120.200 -0.336 0.000 2.153 262 E HA -0.157 4.194 4.350 0.003 0.000 0.194 262 E C 1.966 178.477 176.600 -0.148 0.000 0.988 262 E CA 0.991 57.277 56.400 -0.190 0.000 0.811 262 E CB -0.244 29.378 29.700 -0.130 0.000 0.746 262 E HN 0.428 nan 8.360 nan 0.000 0.466 263 K N 0.446 120.736 120.400 -0.184 0.000 2.097 263 K HA -0.106 4.216 4.320 0.003 0.000 0.206 263 K C 2.162 178.683 176.600 -0.131 0.000 1.049 263 K CA 1.145 57.410 56.287 -0.036 0.000 0.933 263 K CB 0.015 32.560 32.500 0.075 0.000 0.717 263 K HN -0.018 nan 8.250 nan 0.000 0.442 264 V N 1.208 120.842 119.914 -0.468 0.000 2.407 264 V HA -0.156 3.965 4.120 0.003 0.000 0.245 264 V C 2.131 178.120 176.094 -0.175 0.000 1.041 264 V CA 1.406 63.351 62.300 -0.591 0.000 1.040 264 V CB -0.472 31.001 31.823 -0.583 0.000 0.671 264 V HN 0.235 nan 8.190 nan 0.000 0.455 265 R N 0.566 120.981 120.500 -0.142 0.000 2.105 265 R HA -0.127 4.215 4.340 0.003 0.000 0.239 265 R C 1.987 178.293 176.300 0.010 0.000 1.135 265 R CA 1.301 57.365 56.100 -0.060 0.000 0.967 265 R CB -0.244 30.010 30.300 -0.077 0.000 0.861 265 R HN 0.476 nan 8.270 nan 0.000 0.442 266 K N -0.161 120.260 120.400 0.035 0.000 2.404 266 K HA 0.071 4.393 4.320 0.003 0.000 0.194 266 K C 0.022 176.721 176.600 0.166 0.000 1.023 266 K CA -0.318 56.014 56.287 0.075 0.000 1.094 266 K CB 0.156 32.688 32.500 0.053 0.000 0.841 266 K HN 0.036 nan 8.250 nan 0.000 0.523 267 F N 3.449 123.416 119.950 0.028 0.000 2.623 267 F HA -0.114 4.414 4.527 0.003 0.000 0.383 267 F C 1.147 176.965 175.800 0.030 0.000 1.077 267 F CA -0.250 57.797 58.000 0.077 0.000 1.268 267 F CB 0.522 39.609 39.000 0.146 0.000 1.053 267 F HN 0.200 nan 8.300 nan 0.000 0.571 268 N N 3.601 122.073 118.700 -0.380 0.000 2.314 268 N HA 0.032 4.773 4.740 0.003 0.000 0.200 268 N C -0.884 174.367 175.510 -0.432 0.000 1.135 268 N CA 0.174 53.030 53.050 -0.324 0.000 0.835 268 N CB 0.024 38.376 38.487 -0.224 0.000 0.989 268 N HN 0.288 nan 8.380 nan 0.000 0.478 269 K N 0.243 120.221 120.400 -0.704 0.000 2.400 269 K HA 0.244 4.565 4.320 0.003 0.000 0.246 269 K C -0.562 175.979 176.600 -0.099 0.000 0.995 269 K CA -0.662 55.366 56.287 -0.433 0.000 0.840 269 K CB 1.991 34.147 32.500 -0.572 0.000 1.293 269 K HN 0.193 nan 8.250 nan 0.000 0.445 270 E N 1.700 121.895 120.200 -0.008 0.000 2.360 270 E HA 0.174 4.526 4.350 0.003 0.000 0.269 270 E C -0.965 175.731 176.600 0.160 0.000 1.022 270 E CA -0.115 56.323 56.400 0.064 0.000 0.887 270 E CB 0.488 30.203 29.700 0.025 0.000 0.990 270 E HN 0.301 nan 8.360 nan 0.000 0.426 271 L N 5.153 126.477 121.223 0.167 0.000 2.406 271 L HA 0.303 4.644 4.340 0.003 0.000 0.272 271 L C 0.557 177.525 176.870 0.163 0.000 0.980 271 L CA -0.543 54.432 54.840 0.224 0.000 0.831 271 L CB 1.718 43.938 42.059 0.268 0.000 1.253 271 L HN 0.597 nan 8.230 nan 0.000 0.406 272 K N 1.684 122.183 120.400 0.166 0.000 2.361 272 K HA 0.047 4.369 4.320 0.003 0.000 0.194 272 K C 0.329 177.105 176.600 0.294 0.000 1.032 272 K CA 0.619 56.911 56.287 0.009 0.000 1.048 272 K CB 0.768 32.941 32.500 -0.545 0.000 0.842 272 K HN 0.519 nan 8.250 nan 0.000 0.526 273 Y N -0.840 119.683 120.300 0.372 0.000 3.116 273 Y HA 0.132 4.683 4.550 0.003 0.000 0.220 273 Y C -0.128 175.952 175.900 0.301 0.000 0.965 273 Y CA -0.782 57.562 58.100 0.406 0.000 1.476 273 Y CB 0.256 39.010 38.460 0.490 0.000 1.493 273 Y HN -0.101 nan 8.280 nan 0.000 0.423 274 Y N 4.241 124.850 120.300 0.515 0.000 2.610 274 Y HA 0.274 4.825 4.550 0.003 0.000 0.332 274 Y C -0.404 175.582 175.900 0.144 0.000 1.201 274 Y CA 0.536 58.838 58.100 0.336 0.000 1.465 274 Y CB 0.086 38.761 38.460 0.359 0.000 1.283 274 Y HN 0.498 nan 8.280 nan 0.000 0.563 275 N N 1.801 120.192 118.700 -0.516 0.000 3.020 275 N HA 0.111 4.852 4.740 0.003 0.000 0.248 275 N C 0.007 175.189 175.510 -0.546 0.000 1.480 275 N CA -0.305 52.493 53.050 -0.420 0.000 0.874 275 N CB 0.343 38.729 38.487 -0.168 0.000 1.433 275 N HN 0.510 nan 8.380 nan 0.000 0.530 276 E N 0.305 120.344 120.200 -0.267 0.000 2.118 276 E HA -0.248 4.104 4.350 0.003 0.000 0.195 276 E C 0.437 177.028 176.600 -0.016 0.000 0.992 276 E CA 1.659 58.028 56.400 -0.052 0.000 0.804 276 E CB -0.360 29.338 29.700 -0.003 0.000 0.741 276 E HN 0.801 nan 8.360 nan 0.000 0.458 277 E N 0.835 120.996 120.200 -0.065 0.000 2.072 277 E HA -0.078 4.274 4.350 0.003 0.000 0.191 277 E C 2.380 178.951 176.600 -0.048 0.000 0.985 277 E CA 1.223 57.603 56.400 -0.033 0.000 0.801 277 E CB -0.006 29.672 29.700 -0.038 0.000 0.750 277 E HN 0.079 nan 8.360 nan 0.000 0.452 278 V N 1.590 121.439 119.914 -0.109 0.000 2.515 278 V HA -0.251 3.870 4.120 0.003 0.000 0.250 278 V C 2.370 178.417 176.094 -0.079 0.000 1.058 278 V CA 1.733 63.984 62.300 -0.082 0.000 1.064 278 V CB -0.630 31.133 31.823 -0.100 0.000 0.675 278 V HN 0.431 nan 8.190 nan 0.000 0.461 279 H N 0.323 119.205 119.070 -0.314 0.000 2.290 279 H HA -0.147 4.411 4.556 0.003 0.000 0.298 279 H C 2.254 177.484 175.328 -0.163 0.000 1.087 279 H CA 2.465 58.319 56.048 -0.324 0.000 1.291 279 H CB -0.053 29.262 29.762 -0.744 0.000 1.369 279 H HN 0.274 nan 8.280 nan 0.000 0.492 280 V N 1.329 121.256 119.914 0.023 0.000 2.358 280 V HA -0.205 3.916 4.120 0.003 0.000 0.246 280 V C 3.105 179.266 176.094 0.112 0.000 1.047 280 V CA 1.506 63.862 62.300 0.093 0.000 1.035 280 V CB -1.221 30.653 31.823 0.086 0.000 0.658 280 V HN 0.584 nan 8.190 nan 0.000 0.452 281 A N 0.894 123.747 122.820 0.054 0.000 1.972 281 A HA -0.209 4.113 4.320 0.003 0.000 0.219 281 A C 2.522 180.126 177.584 0.034 0.000 1.169 281 A CA 2.116 54.182 52.037 0.049 0.000 0.635 281 A CB -0.767 18.254 19.000 0.034 0.000 0.810 281 A HN 0.700 nan 8.150 nan 0.000 0.446 282 S N -1.058 114.633 115.700 -0.015 0.000 2.442 282 S HA -0.112 4.360 4.470 0.003 0.000 0.236 282 S C 1.371 175.856 174.600 -0.192 0.000 1.007 282 S CA 1.254 59.394 58.200 -0.100 0.000 0.965 282 S CB -0.758 62.357 63.200 -0.142 0.000 0.773 282 S HN 0.407 nan 8.310 nan 0.000 0.504 283 F N 2.207 122.146 119.950 -0.018 0.000 2.811 283 F HA 0.467 4.996 4.527 0.003 0.000 0.301 283 F C 1.460 177.263 175.800 0.006 0.000 1.151 283 F CA -0.030 57.975 58.000 0.009 0.000 1.412 283 F CB -0.267 38.705 39.000 -0.046 0.000 1.113 283 F HN 0.232 nan 8.300 nan 0.000 0.579 284 A N 1.738 124.623 122.820 0.107 0.000 2.347 284 A HA 0.536 4.858 4.320 0.003 0.000 0.287 284 A C -0.288 177.298 177.584 0.003 0.000 1.199 284 A CA -0.294 51.778 52.037 0.059 0.000 0.851 284 A CB -0.280 18.748 19.000 0.047 0.000 1.118 284 A HN 0.257 nan 8.150 nan 0.000 0.525 285 L N 4.231 125.446 121.223 -0.013 0.000 2.295 285 L HA 0.399 4.741 4.340 0.003 0.000 0.285 285 L C -2.173 174.638 176.870 -0.100 0.000 1.035 285 L CA -2.033 52.756 54.840 -0.084 0.000 0.806 285 L CB 1.428 43.430 42.059 -0.095 0.000 1.214 285 L HN 0.444 nan 8.230 nan 0.000 0.426 286 P HA 0.127 nan 4.420 nan 0.000 0.270 286 P C 0.118 177.346 177.300 -0.120 0.000 1.223 286 P CA -0.320 62.725 63.100 -0.091 0.000 0.785 286 P CB 0.585 32.246 31.700 -0.064 0.000 0.923 287 N N 0.679 119.388 118.700 0.016 0.000 2.094 287 N HA -0.181 4.561 4.740 0.003 0.000 0.191 287 N C 1.463 176.997 175.510 0.040 0.000 1.023 287 N CA 1.359 54.429 53.050 0.034 0.000 0.857 287 N CB -0.893 37.642 38.487 0.079 0.000 1.013 287 N HN 0.561 nan 8.380 nan 0.000 0.426 288 F N -0.061 119.888 119.950 -0.002 0.000 2.216 288 F HA -0.000 4.528 4.527 0.003 0.000 0.300 288 F C 1.878 177.679 175.800 0.001 0.000 1.085 288 F CA 0.580 58.580 58.000 0.001 0.000 1.326 288 F CB -0.832 38.170 39.000 0.002 0.000 1.027 288 F HN -0.195 nan 8.300 nan 0.000 0.497 289 V N 1.079 120.509 119.914 -0.806 0.000 2.379 289 V HA -0.200 3.922 4.120 0.003 0.000 0.245 289 V C 2.445 178.414 176.094 -0.208 0.000 1.044 289 V CA 2.002 63.961 62.300 -0.569 0.000 1.036 289 V CB -0.748 30.673 31.823 -0.670 0.000 0.664 289 V HN 0.308 nan 8.190 nan 0.000 0.453 290 K N 0.292 120.587 120.400 -0.175 0.000 2.097 290 K HA -0.219 4.103 4.320 0.003 0.000 0.206 290 K C 2.250 178.816 176.600 -0.057 0.000 1.049 290 K CA 1.516 57.744 56.287 -0.098 0.000 0.933 290 K CB -0.197 32.266 32.500 -0.062 0.000 0.717 290 K HN 0.330 nan 8.250 nan 0.000 0.442 291 K N 1.140 121.525 120.400 -0.024 0.000 2.057 291 K HA -0.150 4.172 4.320 0.003 0.000 0.206 291 K C 1.818 178.427 176.600 0.015 0.000 1.050 291 K CA 1.222 57.517 56.287 0.012 0.000 0.935 291 K CB 0.211 32.741 32.500 0.050 0.000 0.715 291 K HN 0.038 nan 8.250 nan 0.000 0.439 292 E N 0.626 120.840 120.200 0.024 0.000 2.150 292 E HA -0.146 4.205 4.350 0.003 0.000 0.193 292 E C 1.831 178.424 176.600 -0.013 0.000 0.985 292 E CA 0.899 57.328 56.400 0.048 0.000 0.814 292 E CB 0.050 29.830 29.700 0.132 0.000 0.752 292 E HN 0.401 nan 8.360 nan 0.000 0.466 293 L N -0.407 120.763 121.223 -0.087 0.000 2.591 293 L HA 0.163 4.505 4.340 0.003 0.000 0.228 293 L C 1.065 177.885 176.870 -0.083 0.000 1.133 293 L CA 0.329 55.041 54.840 -0.213 0.000 0.880 293 L CB -0.072 41.690 42.059 -0.495 0.000 1.033 293 L HN 0.149 nan 8.230 nan 0.000 0.450 294 G N 0.460 109.239 108.800 -0.035 0.000 2.225 294 G HA2 -0.257 3.704 3.960 0.003 0.000 0.264 294 G HA3 -0.257 3.704 3.960 0.003 0.000 0.264 294 G C 0.510 175.412 174.900 0.003 0.000 1.060 294 G CA 0.377 45.477 45.100 0.000 0.000 0.833 294 G HN 0.332 nan 8.290 nan 0.000 0.498 295 L N -1.860 119.353 121.223 -0.016 0.000 2.435 295 L HA 0.774 5.116 4.340 0.003 0.000 0.195 295 L C 1.644 178.515 176.870 0.002 0.000 1.072 295 L CA 1.664 56.501 54.840 -0.006 0.000 0.833 295 L CB -0.198 41.846 42.059 -0.025 0.000 1.081 295 L HN 0.782 nan 8.230 nan 0.000 0.485 296 M N 0.000 119.598 119.600 -0.004 0.000 2.572 296 M HA 0.000 4.482 4.480 0.003 0.000 0.227 296 M CA 0.000 55.304 55.300 0.006 0.000 0.988 296 M CB 0.000 32.605 32.600 0.009 0.000 1.302 296 M HN 0.000 nan 8.290 nan 0.000 0.411