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 3czv_1_B DATA FIRST_RESID 3 DATA SEQUENCE LSWGYREHNG PIHWKEFFPI ADGDQQSPIE IKTKEVKYDS SLRPLSIKYD DATA SEQUENCE PSSAKIISNS GHSFNVDFDD TENKSVLRGG PLTGSYRLRQ VHLHWGSADD DATA SEQUENCE HGSEHIVDGV SYAAELHVVH WNSDKYPSFV EAAHEPDGLA VLGVFLQIGE DATA SEQUENCE PNSQLQKITD TLDSIKEKGK QTRFTNFDLL SLLPPSWDYW TYPGSLTVPP DATA SEQUENCE LLESVTWIVL KQPINISSQQ LAKFRSLLCT AEGEAAAFLV SNHRPPQPLK DATA SEQUENCE GRKVRASF 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.769 176.870 -0.168 0.000 1.165 3 L CA 0.000 54.482 54.840 -0.596 0.000 0.813 3 L CB 0.000 41.167 42.059 -1.487 0.000 0.961 4 S N 5.762 121.386 115.700 -0.125 0.000 3.919 4 S HA 0.235 4.705 4.470 -0.000 0.000 0.245 4 S C -0.175 174.366 174.600 -0.098 0.000 1.344 4 S CA -0.622 57.523 58.200 -0.091 0.000 0.896 4 S CB -0.442 62.715 63.200 -0.072 0.000 1.557 4 S HN 0.568 nan 8.310 nan 0.000 0.468 5 W N 2.147 123.363 121.300 -0.140 0.000 2.160 5 W HA 0.522 5.182 4.660 -0.000 0.000 0.352 5 W C 0.264 176.756 176.519 -0.045 0.000 1.288 5 W CA -0.115 57.147 57.345 -0.139 0.000 1.279 5 W CB -0.172 29.053 29.460 -0.392 0.000 1.181 5 W HN 0.526 nan 8.180 nan 0.000 0.593 6 G N 1.106 110.059 108.800 0.255 0.000 2.604 6 G HA2 0.381 4.341 3.960 -0.000 0.000 0.242 6 G HA3 0.381 4.341 3.960 -0.000 0.000 0.242 6 G C -1.788 173.171 174.900 0.098 0.000 1.208 6 G CA -0.689 44.479 45.100 0.113 0.000 0.912 6 G HN 0.460 nan 8.290 nan 0.000 0.502 7 Y N 0.681 121.110 120.300 0.215 0.000 2.675 7 Y HA 0.430 4.979 4.550 -0.000 0.000 0.248 7 Y C 1.486 177.407 175.900 0.034 0.000 1.161 7 Y CA -0.498 57.673 58.100 0.119 0.000 1.203 7 Y CB 0.687 39.203 38.460 0.093 0.000 1.262 7 Y HN 0.079 nan 8.280 nan 0.000 0.544 8 R N 0.062 120.630 120.500 0.113 0.000 2.541 8 R HA 0.193 4.533 4.340 -0.000 0.000 0.254 8 R C 0.862 177.198 176.300 0.061 0.000 1.130 8 R CA -0.492 55.663 56.100 0.091 0.000 1.152 8 R CB 0.621 30.992 30.300 0.120 0.000 1.222 8 R HN 0.074 nan 8.270 nan 0.000 0.579 9 E N 0.836 121.129 120.200 0.154 0.000 2.085 9 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 9 E C 1.677 178.413 176.600 0.225 0.000 0.994 9 E CA 1.670 58.183 56.400 0.188 0.000 0.801 9 E CB -0.171 29.646 29.700 0.194 0.000 0.743 9 E HN 0.578 nan 8.360 nan 0.000 0.453 10 H N -0.695 118.401 119.070 0.043 0.000 2.551 10 H HA 0.151 4.707 4.556 -0.000 0.000 0.266 10 H C 0.507 175.659 175.328 -0.294 0.000 0.964 10 H CA 1.218 57.165 56.048 -0.168 0.000 1.180 10 H CB 0.088 29.788 29.762 -0.104 0.000 1.408 10 H HN 0.252 nan 8.280 nan 0.000 0.563 11 N N 0.240 118.646 118.700 -0.490 0.000 2.167 11 N HA 0.145 4.884 4.740 -0.000 0.000 0.234 11 N C 0.733 176.321 175.510 0.129 0.000 1.312 11 N CA 0.161 53.092 53.050 -0.198 0.000 0.861 11 N CB -0.038 38.257 38.487 -0.320 0.000 1.217 11 N HN 0.250 nan 8.380 nan 0.000 0.504 12 G N 1.213 110.052 108.800 0.065 0.000 2.588 12 G HA2 0.306 4.266 3.960 -0.000 0.000 0.278 12 G HA3 0.306 4.266 3.960 -0.000 0.000 0.278 12 G C -1.454 173.022 174.900 -0.708 0.000 1.307 12 G CA -1.194 43.814 45.100 -0.152 0.000 1.016 12 G HN -0.086 nan 8.290 nan 0.000 0.503 13 P HA -0.210 nan 4.420 nan 0.000 0.219 13 P C 1.892 178.760 177.300 -0.721 0.000 1.153 13 P CA 0.959 63.037 63.100 -1.703 0.000 0.865 13 P CB 0.101 31.141 31.700 -1.100 0.000 0.788 14 I N -1.749 118.557 120.570 -0.440 0.000 2.315 14 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 14 I C 1.990 177.978 176.117 -0.215 0.000 1.117 14 I CA 1.577 62.699 61.300 -0.296 0.000 1.404 14 I CB -0.215 37.590 38.000 -0.325 0.000 1.071 14 I HN 0.068 nan 8.210 nan 0.000 0.419 15 H N -0.624 118.449 119.070 0.004 0.000 2.529 15 H HA -0.112 4.444 4.556 -0.000 0.000 0.277 15 H C 1.751 177.347 175.328 0.446 0.000 0.999 15 H CA 0.995 57.172 56.048 0.214 0.000 1.256 15 H CB -0.155 29.734 29.762 0.211 0.000 1.402 15 H HN 0.497 nan 8.280 nan 0.000 0.566 16 W N 1.884 123.325 121.300 0.235 0.000 2.350 16 W HA -0.091 4.569 4.660 -0.000 0.000 0.289 16 W C 2.157 178.872 176.519 0.327 0.000 1.215 16 W CA 0.392 57.909 57.345 0.287 0.000 1.236 16 W CB -0.555 28.947 29.460 0.069 0.000 1.130 16 W HN 0.127 nan 8.180 nan 0.000 0.541 17 K N 0.149 120.785 120.400 0.392 0.000 2.360 17 K HA -0.147 4.173 4.320 -0.000 0.000 0.201 17 K C 1.488 178.191 176.600 0.171 0.000 1.046 17 K CA 1.236 57.663 56.287 0.232 0.000 0.945 17 K CB -0.207 32.358 32.500 0.108 0.000 0.750 17 K HN 0.253 nan 8.250 nan 0.000 0.464 18 E N -0.800 119.539 120.200 0.232 0.000 2.435 18 E HA -0.045 4.304 4.350 -0.000 0.000 0.195 18 E C 0.606 177.022 176.600 -0.307 0.000 1.029 18 E CA 0.603 57.002 56.400 -0.001 0.000 0.865 18 E CB 0.242 29.974 29.700 0.053 0.000 0.833 18 E HN 0.254 nan 8.360 nan 0.000 0.510 19 F N -1.344 118.568 119.950 -0.063 0.000 2.784 19 F HA 0.253 4.780 4.527 -0.000 0.000 0.323 19 F C 0.041 175.387 175.800 -0.756 0.000 1.085 19 F CA -0.280 57.482 58.000 -0.396 0.000 1.196 19 F CB 0.797 39.490 39.000 -0.511 0.000 1.053 19 F HN -0.182 nan 8.300 nan 0.000 0.578 20 F N 0.884 120.930 119.950 0.160 0.000 2.513 20 F HA 0.423 4.950 4.527 -0.000 0.000 0.358 20 F C -1.918 173.907 175.800 0.041 0.000 1.118 20 F CA -2.582 55.453 58.000 0.059 0.000 1.037 20 F CB 1.046 40.041 39.000 -0.008 0.000 1.276 20 F HN -0.247 nan 8.300 nan 0.000 0.446 21 P HA -0.207 nan 4.420 nan 0.000 0.216 21 P C 2.037 179.393 177.300 0.093 0.000 1.153 21 P CA 1.359 64.507 63.100 0.079 0.000 0.858 21 P CB 0.455 32.182 31.700 0.044 0.000 0.789 22 I N -1.138 119.499 120.570 0.110 0.000 2.850 22 I HA -0.207 3.963 4.170 -0.000 0.000 0.266 22 I C 1.811 177.974 176.117 0.077 0.000 1.257 22 I CA 0.663 62.010 61.300 0.077 0.000 1.465 22 I CB -0.235 37.800 38.000 0.057 0.000 1.091 22 I HN -0.118 nan 8.210 nan 0.000 0.467 23 A N -0.217 122.675 122.820 0.120 0.000 2.032 23 A HA -0.237 4.082 4.320 -0.000 0.000 0.221 23 A C 1.648 179.280 177.584 0.079 0.000 1.165 23 A CA 1.881 53.990 52.037 0.121 0.000 0.645 23 A CB -0.382 18.743 19.000 0.208 0.000 0.807 23 A HN 0.462 nan 8.150 nan 0.000 0.453 24 D N -0.286 120.153 120.400 0.065 0.000 2.427 24 D HA 0.232 4.871 4.640 -0.000 0.000 0.224 24 D C 0.993 177.313 176.300 0.033 0.000 1.157 24 D CA 0.438 54.462 54.000 0.039 0.000 0.828 24 D CB -0.018 40.801 40.800 0.031 0.000 0.974 24 D HN 0.385 nan 8.370 nan 0.000 0.498 25 G N 0.280 109.104 108.800 0.039 0.000 2.712 25 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.258 25 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.258 25 G C 0.726 175.646 174.900 0.033 0.000 1.241 25 G CA -0.252 44.870 45.100 0.036 0.000 0.923 25 G HN -0.019 nan 8.290 nan 0.000 0.548 26 D N -0.708 119.714 120.400 0.036 0.000 2.348 26 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 26 D C 1.024 177.356 176.300 0.054 0.000 0.998 26 D CA 0.786 54.809 54.000 0.037 0.000 0.873 26 D CB 0.513 41.334 40.800 0.034 0.000 0.925 26 D HN 0.440 nan 8.370 nan 0.000 0.524 27 Q N 0.838 120.679 119.800 0.068 0.000 2.470 27 Q HA 0.168 4.508 4.340 -0.000 0.000 0.389 27 Q C -0.340 175.735 176.000 0.125 0.000 0.888 27 Q CA -0.299 55.568 55.803 0.108 0.000 1.106 27 Q CB 1.225 30.027 28.738 0.107 0.000 1.368 27 Q HN 0.030 nan 8.270 nan 0.000 0.403 28 Q N 0.496 120.354 119.800 0.096 0.000 2.260 28 Q HA 0.477 4.816 4.340 -0.000 0.000 0.242 28 Q C -0.275 175.781 176.000 0.094 0.000 0.932 28 Q CA 0.049 55.904 55.803 0.085 0.000 0.891 28 Q CB 1.990 30.755 28.738 0.045 0.000 1.222 28 Q HN 0.167 nan 8.270 nan 0.000 0.453 29 S N 1.795 117.538 115.700 0.072 0.000 2.634 29 S HA 0.661 5.131 4.470 -0.000 0.000 0.296 29 S C -2.358 172.165 174.600 -0.128 0.000 1.104 29 S CA -1.113 57.061 58.200 -0.042 0.000 0.920 29 S CB 2.116 65.268 63.200 -0.079 0.000 1.111 29 S HN 0.455 nan 8.310 nan 0.000 0.493 30 P HA 0.532 nan 4.420 nan 0.000 0.289 30 P C -0.856 176.204 177.300 -0.399 0.000 1.299 30 P CA -0.503 62.200 63.100 -0.661 0.000 0.766 30 P CB 0.415 31.578 31.700 -0.895 0.000 1.226 31 I N -4.932 115.386 120.570 -0.420 0.000 3.191 31 I HA 0.584 4.754 4.170 -0.000 0.000 0.313 31 I C -0.743 175.271 176.117 -0.172 0.000 1.193 31 I CA -1.482 59.657 61.300 -0.267 0.000 0.968 31 I CB 2.351 40.117 38.000 -0.391 0.000 1.262 31 I HN 0.232 nan 8.210 nan 0.000 0.456 32 E N 2.623 122.728 120.200 -0.159 0.000 2.227 32 E HA 0.508 4.857 4.350 -0.000 0.000 0.282 32 E C -1.360 175.135 176.600 -0.175 0.000 1.015 32 E CA -0.675 55.650 56.400 -0.124 0.000 0.823 32 E CB 1.430 31.063 29.700 -0.112 0.000 1.081 32 E HN 0.600 nan 8.360 nan 0.000 0.396 33 I N 5.014 125.466 120.570 -0.197 0.000 2.297 33 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 33 I C -0.073 175.874 176.117 -0.284 0.000 1.033 33 I CA -0.451 60.654 61.300 -0.325 0.000 1.253 33 I CB 0.933 38.589 38.000 -0.573 0.000 1.396 33 I HN 0.381 nan 8.210 nan 0.000 0.476 34 K N 4.897 125.169 120.400 -0.212 0.000 2.299 34 K HA 0.184 4.504 4.320 -0.000 0.000 0.268 34 K C 1.301 177.836 176.600 -0.108 0.000 1.075 34 K CA -0.220 55.985 56.287 -0.137 0.000 0.936 34 K CB 1.249 33.691 32.500 -0.096 0.000 1.228 34 K HN 0.698 nan 8.250 nan 0.000 0.454 35 T N -0.290 114.220 114.554 -0.074 0.000 2.721 35 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 35 T C 1.732 176.451 174.700 0.032 0.000 1.038 35 T CA 1.259 63.376 62.100 0.028 0.000 1.145 35 T CB -0.074 68.871 68.868 0.128 0.000 0.858 35 T HN 0.530 nan 8.240 nan 0.000 0.459 36 K N 1.256 121.663 120.400 0.011 0.000 2.360 36 K HA -0.121 4.199 4.320 -0.000 0.000 0.201 36 K C 1.817 178.418 176.600 0.003 0.000 1.046 36 K CA 1.471 57.764 56.287 0.010 0.000 0.940 36 K CB -0.052 32.447 32.500 -0.000 0.000 0.748 36 K HN 0.568 nan 8.250 nan 0.000 0.465 37 E N -0.255 119.938 120.200 -0.012 0.000 2.489 37 E HA 0.068 4.418 4.350 -0.000 0.000 0.204 37 E C -0.604 175.993 176.600 -0.004 0.000 1.006 37 E CA -0.304 56.088 56.400 -0.014 0.000 0.936 37 E CB 1.105 30.785 29.700 -0.034 0.000 1.002 37 E HN -0.037 nan 8.360 nan 0.000 0.488 38 V N 2.305 122.224 119.914 0.007 0.000 2.637 38 V HA 0.057 4.177 4.120 -0.000 0.000 0.296 38 V C 0.165 176.289 176.094 0.050 0.000 1.046 38 V CA 0.262 62.586 62.300 0.040 0.000 1.066 38 V CB 1.007 32.889 31.823 0.099 0.000 0.968 38 V HN 0.058 nan 8.190 nan 0.000 0.483 39 K N 4.212 124.643 120.400 0.051 0.000 2.274 39 K HA 0.358 4.677 4.320 -0.000 0.000 0.262 39 K C -0.868 175.755 176.600 0.038 0.000 0.961 39 K CA -0.673 55.642 56.287 0.047 0.000 0.833 39 K CB 1.750 34.270 32.500 0.032 0.000 1.102 39 K HN 0.669 nan 8.250 nan 0.000 0.436 40 Y N 2.437 122.692 120.300 -0.075 0.000 2.425 40 Y HA 0.020 4.570 4.550 -0.000 0.000 0.331 40 Y C -0.308 175.551 175.900 -0.067 0.000 1.157 40 Y CA 0.273 58.301 58.100 -0.120 0.000 1.372 40 Y CB 0.715 39.093 38.460 -0.136 0.000 1.253 40 Y HN 0.507 nan 8.280 nan 0.000 0.536 41 D N 3.813 123.715 120.400 -0.830 0.000 2.469 41 D HA 0.114 4.754 4.640 -0.000 0.000 0.251 41 D C 0.377 176.171 176.300 -0.843 0.000 1.173 41 D CA -0.140 53.501 54.000 -0.599 0.000 0.882 41 D CB 1.272 41.907 40.800 -0.275 0.000 1.129 41 D HN 0.643 nan 8.370 nan 0.000 0.549 42 S N 1.515 116.810 115.700 -0.674 0.000 2.507 42 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 42 S C 1.672 176.178 174.600 -0.157 0.000 0.988 42 S CA 0.960 58.962 58.200 -0.331 0.000 0.944 42 S CB -0.277 62.945 63.200 0.038 0.000 0.762 42 S HN 0.358 nan 8.310 nan 0.000 0.526 43 S N 0.773 116.385 115.700 -0.148 0.000 2.561 43 S HA 0.243 4.713 4.470 -0.000 0.000 0.225 43 S C 0.507 175.073 174.600 -0.057 0.000 0.977 43 S CA -0.452 57.706 58.200 -0.071 0.000 0.926 43 S CB -0.706 62.463 63.200 -0.051 0.000 0.769 43 S HN 0.524 nan 8.310 nan 0.000 0.533 44 L N 2.509 123.673 121.223 -0.098 0.000 2.367 44 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 44 L C 0.741 177.627 176.870 0.027 0.000 1.129 44 L CA -0.428 54.399 54.840 -0.021 0.000 0.839 44 L CB 0.663 42.686 42.059 -0.060 0.000 1.133 44 L HN 0.180 nan 8.230 nan 0.000 0.453 45 R N 4.136 124.686 120.500 0.083 0.000 2.549 45 R HA 0.431 4.770 4.340 -0.000 0.000 0.267 45 R C -2.250 174.152 176.300 0.170 0.000 1.045 45 R CA -1.629 54.525 56.100 0.090 0.000 1.115 45 R CB 0.515 30.848 30.300 0.055 0.000 1.121 45 R HN 0.401 nan 8.270 nan 0.000 0.543 46 P HA 0.052 nan 4.420 nan 0.000 0.274 46 P C -0.607 176.807 177.300 0.189 0.000 1.237 46 P CA -0.117 63.112 63.100 0.215 0.000 0.793 46 P CB 0.626 32.414 31.700 0.147 0.000 0.977 47 L N 0.949 122.314 121.223 0.236 0.000 2.380 47 L HA 0.209 4.549 4.340 -0.000 0.000 0.273 47 L C 1.113 178.066 176.870 0.139 0.000 1.138 47 L CA 0.044 54.921 54.840 0.062 0.000 0.832 47 L CB 0.607 42.604 42.059 -0.103 0.000 1.124 47 L HN 0.394 nan 8.230 nan 0.000 0.454 48 S N 5.049 120.745 115.700 -0.007 0.000 2.520 48 S HA 0.604 5.074 4.470 -0.000 0.000 0.324 48 S C -0.580 173.949 174.600 -0.119 0.000 1.069 48 S CA -0.608 57.603 58.200 0.018 0.000 1.121 48 S CB 0.023 63.217 63.200 -0.010 0.000 0.971 48 S HN 0.422 nan 8.310 nan 0.000 0.463 49 I N 4.609 125.098 120.570 -0.135 0.000 2.406 49 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 49 I C -0.183 175.724 176.117 -0.351 0.000 0.999 49 I CA -0.674 60.363 61.300 -0.438 0.000 1.124 49 I CB 1.950 39.434 38.000 -0.860 0.000 1.289 49 I HN 0.459 nan 8.210 nan 0.000 0.441 50 K N 7.354 127.526 120.400 -0.380 0.000 2.579 50 K HA 0.463 4.783 4.320 -0.000 0.000 0.250 50 K C -1.940 174.636 176.600 -0.039 0.000 0.952 50 K CA -0.481 55.703 56.287 -0.172 0.000 0.857 50 K CB 1.136 33.606 32.500 -0.049 0.000 1.123 50 K HN 0.570 nan 8.250 nan 0.000 0.433 51 Y N 2.034 122.330 120.300 -0.008 0.000 2.350 51 Y HA 0.171 4.721 4.550 -0.000 0.000 0.338 51 Y C -0.263 175.645 175.900 0.013 0.000 0.961 51 Y CA -1.373 56.715 58.100 -0.021 0.000 1.100 51 Y CB 1.892 40.316 38.460 -0.060 0.000 1.179 51 Y HN 0.558 nan 8.280 nan 0.000 0.454 52 D N 5.649 126.173 120.400 0.205 0.000 2.359 52 D HA 0.235 4.875 4.640 -0.000 0.000 0.230 52 D C -2.014 174.384 176.300 0.163 0.000 1.118 52 D CA -2.594 51.494 54.000 0.147 0.000 0.844 52 D CB 1.868 42.741 40.800 0.123 0.000 1.059 52 D HN 0.207 nan 8.370 nan 0.000 0.493 53 P HA -0.178 nan 4.420 nan 0.000 0.217 53 P C 1.076 178.453 177.300 0.129 0.000 1.148 53 P CA 1.261 64.432 63.100 0.118 0.000 0.834 53 P CB 0.151 31.888 31.700 0.062 0.000 0.783 54 S N -2.701 113.064 115.700 0.107 0.000 2.607 54 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 54 S C 1.783 176.456 174.600 0.122 0.000 0.969 54 S CA 0.622 58.874 58.200 0.087 0.000 0.927 54 S CB -0.959 62.280 63.200 0.065 0.000 0.772 54 S HN 0.008 nan 8.310 nan 0.000 0.533 55 S N 1.980 117.802 115.700 0.203 0.000 2.406 55 S HA 0.319 4.789 4.470 -0.000 0.000 0.228 55 S C 1.196 175.960 174.600 0.274 0.000 1.020 55 S CA 0.513 58.882 58.200 0.282 0.000 0.965 55 S CB -0.515 62.914 63.200 0.381 0.000 0.798 55 S HN 0.840 nan 8.310 nan 0.000 0.488 56 A N 1.733 124.663 122.820 0.185 0.000 2.520 56 A HA 0.245 4.564 4.320 -0.000 0.000 0.245 56 A C 1.103 178.621 177.584 -0.110 0.000 1.072 56 A CA 0.150 52.034 52.037 -0.255 0.000 0.761 56 A CB 0.297 19.206 19.000 -0.151 0.000 1.004 56 A HN 0.146 nan 8.150 nan 0.000 0.499 57 K N 1.304 121.624 120.400 -0.133 0.000 2.362 57 K HA 0.290 4.610 4.320 -0.000 0.000 0.203 57 K C 0.595 177.197 176.600 0.004 0.000 1.198 57 K CA 0.865 57.133 56.287 -0.031 0.000 0.908 57 K CB 0.292 32.790 32.500 -0.003 0.000 1.236 57 K HN 0.868 nan 8.250 nan 0.000 0.487 58 I N -1.786 118.775 120.570 -0.015 0.000 3.102 58 I HA 0.524 4.694 4.170 -0.000 0.000 0.310 58 I C -1.297 174.788 176.117 -0.054 0.000 1.246 58 I CA -1.123 60.184 61.300 0.012 0.000 0.979 58 I CB 2.434 40.428 38.000 -0.010 0.000 1.267 58 I HN -0.097 nan 8.210 nan 0.000 0.451 59 I N 2.782 123.288 120.570 -0.107 0.000 2.608 59 I HA 0.680 4.850 4.170 -0.000 0.000 0.295 59 I C -0.595 175.454 176.117 -0.112 0.000 1.049 59 I CA 0.010 61.171 61.300 -0.232 0.000 1.063 59 I CB 1.924 39.532 38.000 -0.655 0.000 1.248 59 I HN 0.991 nan 8.210 nan 0.000 0.424 60 S N 4.696 120.370 115.700 -0.043 0.000 2.638 60 S HA 0.482 4.952 4.470 -0.000 0.000 0.274 60 S C -1.290 173.328 174.600 0.031 0.000 1.157 60 S CA -0.914 57.274 58.200 -0.019 0.000 0.826 60 S CB 1.656 64.840 63.200 -0.027 0.000 1.139 60 S HN 0.617 nan 8.310 nan 0.000 0.474 61 N N 1.040 119.745 118.700 0.008 0.000 2.485 61 N HA 0.287 5.026 4.740 -0.000 0.000 0.243 61 N C 0.844 176.323 175.510 -0.051 0.000 0.987 61 N CA -0.116 52.945 53.050 0.019 0.000 0.940 61 N CB 1.435 39.925 38.487 0.006 0.000 1.122 61 N HN 0.729 nan 8.380 nan 0.000 0.509 62 S N 1.909 117.567 115.700 -0.069 0.000 2.562 62 S HA 0.150 4.619 4.470 -0.000 0.000 0.221 62 S C 1.365 175.734 174.600 -0.385 0.000 0.975 62 S CA 0.553 58.663 58.200 -0.151 0.000 0.918 62 S CB -0.139 63.022 63.200 -0.066 0.000 0.772 62 S HN 0.801 nan 8.310 nan 0.000 0.531 63 G N 0.926 109.535 108.800 -0.319 0.000 2.217 63 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 63 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 63 G C 0.448 175.054 174.900 -0.490 0.000 0.990 63 G CA 0.464 45.300 45.100 -0.440 0.000 0.627 63 G HN 0.715 nan 8.290 nan 0.000 0.522 64 H N -0.677 118.337 119.070 -0.093 0.000 3.046 64 H HA 0.629 5.185 4.556 -0.000 0.000 0.262 64 H C 0.910 176.164 175.328 -0.122 0.000 1.044 64 H CA 0.695 56.721 56.048 -0.036 0.000 1.209 64 H CB 1.241 31.001 29.762 -0.003 0.000 1.507 64 H HN 0.546 nan 8.280 nan 0.000 0.507 65 S N -0.250 115.439 115.700 -0.019 0.000 2.631 65 S HA 0.231 4.701 4.470 -0.000 0.000 0.267 65 S C -1.861 172.793 174.600 0.090 0.000 1.096 65 S CA -0.942 57.232 58.200 -0.043 0.000 0.911 65 S CB -0.302 62.706 63.200 -0.321 0.000 1.175 65 S HN 0.198 nan 8.310 nan 0.000 0.478 66 F N 1.779 121.839 119.950 0.184 0.000 2.397 66 F HA 0.798 5.325 4.527 -0.000 0.000 0.331 66 F C -0.263 175.577 175.800 0.066 0.000 1.090 66 F CA -0.629 57.434 58.000 0.104 0.000 1.065 66 F CB 0.586 39.665 39.000 0.131 0.000 1.184 66 F HN 0.549 nan 8.300 nan 0.000 0.499 67 N N 1.961 120.727 118.700 0.110 0.000 2.399 67 N HA 0.520 5.260 4.740 -0.000 0.000 0.280 67 N C -1.780 173.784 175.510 0.090 0.000 1.008 67 N CA -0.872 52.203 53.050 0.040 0.000 0.894 67 N CB 2.411 40.901 38.487 0.005 0.000 1.273 67 N HN 0.463 nan 8.380 nan 0.000 0.486 68 V N 2.572 122.554 119.914 0.115 0.000 2.350 68 V HA 0.222 4.342 4.120 -0.000 0.000 0.276 68 V C -0.444 175.633 176.094 -0.029 0.000 1.028 68 V CA -0.537 61.737 62.300 -0.043 0.000 0.860 68 V CB 0.977 32.754 31.823 -0.077 0.000 0.990 68 V HN 0.622 nan 8.190 nan 0.000 0.453 69 D N 4.491 124.826 120.400 -0.108 0.000 2.177 69 D HA 0.508 5.148 4.640 -0.000 0.000 0.247 69 D C -0.561 175.661 176.300 -0.129 0.000 1.063 69 D CA 0.027 54.030 54.000 0.005 0.000 0.867 69 D CB 1.821 42.628 40.800 0.013 0.000 1.168 69 D HN 0.231 nan 8.370 nan 0.000 0.445 70 F N 0.318 120.319 119.950 0.085 0.000 2.507 70 F HA 0.149 4.676 4.527 -0.000 0.000 0.327 70 F C 0.995 176.852 175.800 0.096 0.000 1.068 70 F CA -1.135 56.923 58.000 0.096 0.000 0.965 70 F CB 0.835 39.881 39.000 0.077 0.000 1.192 70 F HN 0.081 nan 8.300 nan 0.000 0.476 71 D N 2.207 122.765 120.400 0.262 0.000 2.363 71 D HA 0.004 4.643 4.640 -0.000 0.000 0.263 71 D C -0.466 175.969 176.300 0.225 0.000 1.258 71 D CA 0.132 54.249 54.000 0.194 0.000 0.907 71 D CB 0.460 41.347 40.800 0.144 0.000 1.107 71 D HN 0.603 nan 8.370 nan 0.000 0.495 72 D N 1.818 122.366 120.400 0.247 0.000 3.068 72 D HA -0.007 4.633 4.640 -0.000 0.000 0.327 72 D C 0.971 177.444 176.300 0.288 0.000 1.361 72 D CA -0.428 53.748 54.000 0.292 0.000 0.877 72 D CB 0.036 41.127 40.800 0.485 0.000 1.088 72 D HN 0.268 nan 8.370 nan 0.000 0.489 73 T N -3.470 111.199 114.554 0.192 0.000 3.022 73 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 73 T C 0.584 175.350 174.700 0.110 0.000 1.060 73 T CA -0.042 62.156 62.100 0.164 0.000 1.013 73 T CB 0.762 69.705 68.868 0.124 0.000 0.982 73 T HN 0.252 nan 8.240 nan 0.000 0.508 74 E N 0.216 120.468 120.200 0.087 0.000 2.433 74 E HA 0.380 4.730 4.350 -0.000 0.000 0.273 74 E C -0.994 175.619 176.600 0.021 0.000 0.950 74 E CA -0.914 55.514 56.400 0.046 0.000 0.796 74 E CB 1.229 30.958 29.700 0.049 0.000 1.330 74 E HN -0.104 nan 8.360 nan 0.000 0.455 75 N N 2.019 120.717 118.700 -0.003 0.000 3.052 75 N HA 0.105 4.845 4.740 -0.000 0.000 0.302 75 N C -0.034 175.485 175.510 0.014 0.000 1.332 75 N CA 0.149 53.188 53.050 -0.018 0.000 1.129 75 N CB 0.400 38.859 38.487 -0.047 0.000 1.436 75 N HN 0.326 nan 8.380 nan 0.000 0.536 76 K N -0.436 119.990 120.400 0.043 0.000 2.098 76 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 76 K C 0.084 176.737 176.600 0.088 0.000 1.051 76 K CA 0.677 57.002 56.287 0.063 0.000 0.957 76 K CB 0.312 32.860 32.500 0.079 0.000 0.738 76 K HN -0.029 nan 8.250 nan 0.000 0.447 77 S N 1.652 117.414 115.700 0.104 0.000 2.594 77 S HA 0.315 4.785 4.470 -0.000 0.000 0.322 77 S C -0.497 174.208 174.600 0.175 0.000 1.085 77 S CA -0.833 57.475 58.200 0.180 0.000 1.116 77 S CB 1.351 64.615 63.200 0.108 0.000 0.979 77 S HN 0.143 nan 8.310 nan 0.000 0.465 78 V N 1.573 121.591 119.914 0.174 0.000 3.078 78 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 78 V C -1.221 174.900 176.094 0.046 0.000 1.138 78 V CA -1.207 61.162 62.300 0.114 0.000 1.007 78 V CB 1.872 33.700 31.823 0.008 0.000 1.045 78 V HN 0.567 nan 8.190 nan 0.000 0.432 79 L N 2.870 124.075 121.223 -0.030 0.000 2.333 79 L HA 0.860 5.200 4.340 -0.000 0.000 0.280 79 L C -0.172 176.590 176.870 -0.180 0.000 1.004 79 L CA -0.044 54.645 54.840 -0.251 0.000 0.820 79 L CB 1.415 43.072 42.059 -0.671 0.000 1.247 79 L HN 0.939 nan 8.230 nan 0.000 0.416 80 R N 2.595 122.989 120.500 -0.178 0.000 2.869 80 R HA 0.860 5.200 4.340 -0.000 0.000 0.263 80 R C -0.112 176.112 176.300 -0.128 0.000 1.066 80 R CA -0.540 55.494 56.100 -0.110 0.000 0.960 80 R CB 1.676 31.941 30.300 -0.059 0.000 1.221 80 R HN 0.988 nan 8.270 nan 0.000 0.474 81 G N 0.001 108.752 108.800 -0.083 0.000 2.525 81 G HA2 0.061 4.021 3.960 -0.000 0.000 0.248 81 G HA3 0.061 4.021 3.960 -0.000 0.000 0.248 81 G C 0.509 175.349 174.900 -0.101 0.000 1.238 81 G CA -0.091 44.974 45.100 -0.059 0.000 0.926 81 G HN 1.321 nan 8.290 nan 0.000 0.574 82 G N -0.585 108.188 108.800 -0.046 0.000 2.611 82 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.301 82 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.301 82 G C -0.391 174.507 174.900 -0.004 0.000 1.233 82 G CA 1.839 46.907 45.100 -0.054 0.000 0.993 82 G HN 1.585 nan 8.290 nan 0.000 0.553 83 P HA 0.286 nan 4.420 nan 0.000 0.261 83 P C 0.690 177.937 177.300 -0.089 0.000 1.268 83 P CA 0.088 63.168 63.100 -0.033 0.000 0.833 83 P CB 0.080 31.775 31.700 -0.008 0.000 1.231 84 L N -0.020 121.109 121.223 -0.156 0.000 2.395 84 L HA 0.334 4.674 4.340 -0.000 0.000 0.269 84 L C 0.465 177.324 176.870 -0.018 0.000 1.133 84 L CA -0.004 54.744 54.840 -0.153 0.000 0.812 84 L CB 0.467 42.324 42.059 -0.336 0.000 1.125 84 L HN -0.244 nan 8.230 nan 0.000 0.452 85 T N 1.771 116.370 114.554 0.075 0.000 2.772 85 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 85 T C 0.257 175.029 174.700 0.119 0.000 0.994 85 T CA 0.156 62.298 62.100 0.070 0.000 0.951 85 T CB 1.377 70.275 68.868 0.050 0.000 0.933 85 T HN 1.029 nan 8.240 nan 0.000 0.447 86 G N 2.556 111.389 108.800 0.055 0.000 2.660 86 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.247 86 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.247 86 G C -0.324 174.607 174.900 0.051 0.000 1.328 86 G CA -0.403 44.702 45.100 0.008 0.000 0.884 86 G HN 0.892 nan 8.290 nan 0.000 0.531 87 S N -0.746 114.920 115.700 -0.057 0.000 2.489 87 S HA 0.750 5.220 4.470 -0.000 0.000 0.291 87 S C -0.785 173.724 174.600 -0.150 0.000 1.151 87 S CA -0.478 57.696 58.200 -0.043 0.000 1.082 87 S CB 0.698 63.840 63.200 -0.098 0.000 1.019 87 S HN 0.670 nan 8.310 nan 0.000 0.492 88 Y N 2.979 123.169 120.300 -0.185 0.000 2.328 88 Y HA 0.422 4.971 4.550 -0.000 0.000 0.333 88 Y C 0.553 176.359 175.900 -0.156 0.000 0.958 88 Y CA -0.854 57.130 58.100 -0.193 0.000 1.167 88 Y CB 1.198 39.560 38.460 -0.163 0.000 1.151 88 Y HN 0.595 nan 8.280 nan 0.000 0.470 89 R N 3.274 123.614 120.500 -0.266 0.000 2.438 89 R HA 0.274 4.614 4.340 -0.000 0.000 0.287 89 R C -0.736 175.553 176.300 -0.017 0.000 1.077 89 R CA -0.811 55.151 56.100 -0.231 0.000 1.034 89 R CB 0.529 30.490 30.300 -0.565 0.000 0.993 89 R HN 0.692 nan 8.270 nan 0.000 0.459 90 L N 4.488 125.734 121.223 0.038 0.000 2.513 90 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 90 L C 0.856 177.695 176.870 -0.052 0.000 1.187 90 L CA 0.767 55.486 54.840 -0.203 0.000 0.895 90 L CB 0.756 42.538 42.059 -0.462 0.000 1.147 90 L HN 0.708 nan 8.230 nan 0.000 0.483 91 R N 2.504 122.998 120.500 -0.009 0.000 2.144 91 R HA 0.232 4.572 4.340 -0.000 0.000 0.195 91 R C -0.262 176.176 176.300 0.230 0.000 1.077 91 R CA 1.067 57.312 56.100 0.242 0.000 1.120 91 R CB 0.296 30.854 30.300 0.429 0.000 1.060 91 R HN 0.941 nan 8.270 nan 0.000 0.520 92 Q N -1.113 118.765 119.800 0.131 0.000 2.630 92 Q HA 0.514 4.854 4.340 -0.000 0.000 0.295 92 Q C -1.760 174.365 176.000 0.207 0.000 0.944 92 Q CA -0.921 55.062 55.803 0.300 0.000 0.766 92 Q CB 2.186 31.044 28.738 0.199 0.000 1.471 92 Q HN -0.133 nan 8.270 nan 0.000 0.416 93 V N 2.362 122.478 119.914 0.337 0.000 2.686 93 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 93 V C -0.858 175.273 176.094 0.063 0.000 1.065 93 V CA -0.328 62.089 62.300 0.195 0.000 0.894 93 V CB 1.630 33.694 31.823 0.402 0.000 1.004 93 V HN 0.930 nan 8.190 nan 0.000 0.424 94 H N 3.583 122.570 119.070 -0.139 0.000 2.943 94 H HA 0.859 5.414 4.556 -0.000 0.000 0.323 94 H C -2.017 172.995 175.328 -0.526 0.000 1.296 94 H CA -1.087 54.606 56.048 -0.591 0.000 1.155 94 H CB 2.574 32.079 29.762 -0.429 0.000 1.882 94 H HN 0.532 nan 8.280 nan 0.000 0.553 95 L N 0.831 121.711 121.223 -0.571 0.000 2.409 95 L HA 0.427 4.767 4.340 -0.000 0.000 0.262 95 L C -1.335 175.301 176.870 -0.389 0.000 0.992 95 L CA -0.382 54.279 54.840 -0.297 0.000 0.817 95 L CB 2.214 44.240 42.059 -0.056 0.000 1.350 95 L HN 0.706 nan 8.230 nan 0.000 0.411 96 H N 2.266 121.283 119.070 -0.088 0.000 2.572 96 H HA 0.577 5.132 4.556 -0.000 0.000 0.359 96 H C -1.497 173.850 175.328 0.032 0.000 1.134 96 H CA -0.118 55.804 56.048 -0.209 0.000 1.187 96 H CB 1.660 31.344 29.762 -0.129 0.000 1.597 96 H HN 0.763 nan 8.280 nan 0.000 0.524 97 W N 1.034 122.374 121.300 0.067 0.000 2.940 97 W HA 0.677 5.337 4.660 -0.000 0.000 0.394 97 W C -0.920 175.624 176.519 0.042 0.000 1.155 97 W CA -1.290 56.059 57.345 0.007 0.000 1.165 97 W CB 0.448 29.908 29.460 0.000 0.000 1.492 97 W HN 0.723 nan 8.180 nan 0.000 0.593 98 G N -0.417 108.545 108.800 0.270 0.000 2.788 98 G HA2 0.427 4.387 3.960 -0.000 0.000 0.293 98 G HA3 0.427 4.387 3.960 -0.000 0.000 0.293 98 G C 0.260 175.290 174.900 0.217 0.000 1.305 98 G CA -0.391 44.802 45.100 0.154 0.000 1.005 98 G HN 1.024 nan 8.290 nan 0.000 0.496 99 S N -1.482 114.288 115.700 0.116 0.000 2.474 99 S HA 0.387 4.857 4.470 -0.000 0.000 0.235 99 S C 0.943 175.576 174.600 0.055 0.000 0.997 99 S CA 1.001 59.272 58.200 0.118 0.000 0.949 99 S CB -0.121 63.141 63.200 0.105 0.000 0.766 99 S HN 1.534 nan 8.310 nan 0.000 0.517 100 A N 0.418 123.226 122.820 -0.019 0.000 2.556 100 A HA 0.629 4.949 4.320 -0.000 0.000 0.294 100 A C -0.168 177.402 177.584 -0.024 0.000 1.091 100 A CA -0.558 51.475 52.037 -0.008 0.000 0.704 100 A CB 0.735 19.745 19.000 0.016 0.000 1.300 100 A HN 0.013 nan 8.150 nan 0.000 0.406 101 D N 0.682 121.091 120.400 0.015 0.000 2.218 101 D HA -0.145 4.494 4.640 -0.000 0.000 0.204 101 D C 1.351 177.673 176.300 0.036 0.000 0.976 101 D CA 1.761 55.779 54.000 0.031 0.000 0.853 101 D CB -0.009 40.815 40.800 0.039 0.000 0.939 101 D HN 0.759 nan 8.370 nan 0.000 0.481 102 D N 0.203 120.634 120.400 0.052 0.000 2.310 102 D HA -0.166 4.474 4.640 -0.000 0.000 0.212 102 D C 0.478 176.866 176.300 0.146 0.000 0.965 102 D CA 0.835 54.889 54.000 0.089 0.000 0.879 102 D CB -0.234 40.635 40.800 0.115 0.000 0.921 102 D HN 0.421 nan 8.370 nan 0.000 0.510 103 H N -3.432 115.636 119.070 -0.003 0.000 3.188 103 H HA 0.441 4.997 4.556 -0.000 0.000 0.325 103 H C -0.438 174.814 175.328 -0.127 0.000 1.033 103 H CA -0.254 55.765 56.048 -0.050 0.000 1.443 103 H CB 1.125 30.867 29.762 -0.032 0.000 1.968 103 H HN -0.026 nan 8.280 nan 0.000 0.449 104 G N 2.526 111.183 108.800 -0.237 0.000 3.258 104 G HA2 0.030 3.990 3.960 -0.000 0.000 0.175 104 G HA3 0.030 3.990 3.960 -0.000 0.000 0.175 104 G C 0.064 174.762 174.900 -0.337 0.000 1.261 104 G CA 0.338 45.168 45.100 -0.450 0.000 0.881 104 G HN 0.792 nan 8.290 nan 0.000 0.851 105 S N 0.209 115.872 115.700 -0.063 0.000 2.593 105 S HA 0.367 4.837 4.470 -0.000 0.000 0.269 105 S C 0.772 175.431 174.600 0.099 0.000 1.334 105 S CA -0.048 58.245 58.200 0.154 0.000 1.015 105 S CB 2.028 65.465 63.200 0.396 0.000 0.912 105 S HN 0.234 nan 8.310 nan 0.000 0.541 106 E N 0.831 121.135 120.200 0.172 0.000 2.042 106 E HA -0.022 4.328 4.350 -0.000 0.000 0.189 106 E C -0.093 176.510 176.600 0.005 0.000 0.974 106 E CA 0.790 57.225 56.400 0.059 0.000 0.806 106 E CB -0.183 29.467 29.700 -0.083 0.000 0.769 106 E HN 0.760 nan 8.360 nan 0.000 0.451 107 H N -0.293 118.901 119.070 0.206 0.000 2.562 107 H HA 0.297 4.853 4.556 -0.000 0.000 0.352 107 H C -0.161 175.317 175.328 0.251 0.000 1.125 107 H CA 0.238 56.412 56.048 0.209 0.000 1.379 107 H CB 0.927 30.862 29.762 0.289 0.000 1.464 107 H HN -0.019 nan 8.280 nan 0.000 0.563 108 I N 2.158 122.837 120.570 0.182 0.000 2.608 108 I HA 0.285 4.454 4.170 -0.000 0.000 0.295 108 I C -0.828 175.266 176.117 -0.039 0.000 1.049 108 I CA -1.033 60.284 61.300 0.029 0.000 1.063 108 I CB 2.206 40.190 38.000 -0.026 0.000 1.248 108 I HN 0.227 nan 8.210 nan 0.000 0.424 109 V N 3.847 123.690 119.914 -0.119 0.000 2.378 109 V HA 0.268 4.387 4.120 -0.000 0.000 0.288 109 V C -0.559 175.458 176.094 -0.129 0.000 1.016 109 V CA -0.577 61.631 62.300 -0.154 0.000 0.840 109 V CB 1.129 32.882 31.823 -0.118 0.000 0.994 109 V HN 0.834 nan 8.190 nan 0.000 0.431 110 D N 4.428 124.757 120.400 -0.118 0.000 2.686 110 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 110 D C 1.402 177.650 176.300 -0.087 0.000 1.160 110 D CA 1.763 55.712 54.000 -0.084 0.000 0.645 110 D CB -1.084 39.685 40.800 -0.050 0.000 1.039 110 D HN 1.406 nan 8.370 nan 0.000 0.423 111 G N -2.321 106.422 108.800 -0.095 0.000 2.184 111 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 111 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 111 G C 0.431 175.263 174.900 -0.113 0.000 0.975 111 G CA 0.361 45.405 45.100 -0.093 0.000 0.642 111 G HN 0.645 nan 8.290 nan 0.000 0.536 112 V N 1.396 121.220 119.914 -0.150 0.000 2.407 112 V HA 0.630 4.750 4.120 -0.000 0.000 0.278 112 V C 0.501 176.438 176.094 -0.262 0.000 1.037 112 V CA -0.129 62.041 62.300 -0.216 0.000 0.900 112 V CB 1.715 33.365 31.823 -0.289 0.000 0.983 112 V HN 0.296 nan 8.190 nan 0.000 0.459 113 S N 3.801 119.375 115.700 -0.210 0.000 2.462 113 S HA 0.645 5.115 4.470 -0.000 0.000 0.294 113 S C -0.681 173.799 174.600 -0.200 0.000 1.144 113 S CA -0.357 57.759 58.200 -0.140 0.000 1.088 113 S CB 0.755 63.959 63.200 0.006 0.000 1.009 113 S HN 0.529 nan 8.310 nan 0.000 0.484 114 Y N 0.834 121.060 120.300 -0.124 0.000 2.340 114 Y HA 0.385 4.935 4.550 -0.000 0.000 0.327 114 Y C 1.588 177.496 175.900 0.013 0.000 1.321 114 Y CA -0.202 57.859 58.100 -0.065 0.000 1.433 114 Y CB 0.433 38.846 38.460 -0.079 0.000 1.373 114 Y HN 0.759 nan 8.280 nan 0.000 0.538 115 A N 0.715 123.681 122.820 0.244 0.000 1.969 115 A HA 0.344 4.664 4.320 -0.000 0.000 0.218 115 A C 0.798 178.480 177.584 0.163 0.000 1.169 115 A CA 1.616 53.745 52.037 0.153 0.000 0.635 115 A CB -0.554 18.532 19.000 0.143 0.000 0.810 115 A HN 0.726 nan 8.150 nan 0.000 0.445 116 A N -1.785 121.167 122.820 0.219 0.000 2.557 116 A HA 0.683 5.003 4.320 -0.000 0.000 0.292 116 A C -1.074 176.661 177.584 0.252 0.000 1.139 116 A CA -0.224 51.946 52.037 0.221 0.000 0.665 116 A CB 0.761 19.882 19.000 0.202 0.000 1.285 116 A HN 0.198 nan 8.150 nan 0.000 0.433 117 E N -0.011 120.302 120.200 0.189 0.000 2.307 117 E HA 0.472 4.821 4.350 -0.000 0.000 0.280 117 E C -2.104 174.470 176.600 -0.043 0.000 0.900 117 E CA -0.535 55.943 56.400 0.130 0.000 0.790 117 E CB 1.609 31.414 29.700 0.174 0.000 1.261 117 E HN 0.666 nan 8.360 nan 0.000 0.405 118 L N 4.522 125.735 121.223 -0.017 0.000 2.326 118 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 118 L C -1.144 175.734 176.870 0.012 0.000 1.092 118 L CA 0.051 54.869 54.840 -0.037 0.000 0.810 118 L CB 0.794 42.891 42.059 0.063 0.000 1.153 118 L HN 0.612 nan 8.230 nan 0.000 0.439 119 H N 3.376 122.369 119.070 -0.127 0.000 2.529 119 H HA 0.577 5.133 4.556 -0.000 0.000 0.348 119 H C -1.126 174.065 175.328 -0.227 0.000 1.079 119 H CA -1.187 54.767 56.048 -0.157 0.000 1.198 119 H CB 1.888 31.519 29.762 -0.218 0.000 1.521 119 H HN 0.363 nan 8.280 nan 0.000 0.514 120 V N 4.800 124.723 119.914 0.016 0.000 2.350 120 V HA 0.144 4.263 4.120 -0.000 0.000 0.285 120 V C -0.175 175.827 176.094 -0.154 0.000 1.014 120 V CA -0.775 61.471 62.300 -0.092 0.000 0.831 120 V CB 1.248 33.062 31.823 -0.015 0.000 1.000 120 V HN 0.462 nan 8.190 nan 0.000 0.433 121 V N 5.374 125.170 119.914 -0.197 0.000 2.432 121 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 121 V C -0.270 175.713 176.094 -0.185 0.000 1.043 121 V CA -0.362 61.900 62.300 -0.063 0.000 0.925 121 V CB 0.749 32.662 31.823 0.150 0.000 0.985 121 V HN 0.956 nan 8.190 nan 0.000 0.466 122 H N 3.243 122.398 119.070 0.140 0.000 2.865 122 H HA 0.722 5.278 4.556 -0.000 0.000 0.372 122 H C -0.784 174.752 175.328 0.345 0.000 1.173 122 H CA -0.757 55.419 56.048 0.213 0.000 1.147 122 H CB 1.710 31.532 29.762 0.100 0.000 1.805 122 H HN 0.781 nan 8.280 nan 0.000 0.553 123 W N 0.479 121.927 121.300 0.247 0.000 2.936 123 W HA 0.382 5.042 4.660 -0.000 0.000 0.338 123 W C -0.776 175.667 176.519 -0.126 0.000 1.121 123 W CA -0.959 56.405 57.345 0.033 0.000 1.209 123 W CB 1.021 30.385 29.460 -0.160 0.000 1.420 123 W HN 0.481 nan 8.180 nan 0.000 0.516 124 N N 2.242 120.797 118.700 -0.241 0.000 2.454 124 N HA -0.047 4.693 4.740 -0.000 0.000 0.285 124 N C 1.156 176.460 175.510 -0.343 0.000 1.233 124 N CA 0.644 53.266 53.050 -0.714 0.000 1.036 124 N CB 0.462 38.664 38.487 -0.475 0.000 1.423 124 N HN 0.454 nan 8.380 nan 0.000 0.495 125 S N 1.141 116.431 115.700 -0.683 0.000 2.522 125 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 125 S C 1.064 175.470 174.600 -0.323 0.000 0.986 125 S CA 0.244 58.063 58.200 -0.634 0.000 0.929 125 S CB 0.312 62.940 63.200 -0.954 0.000 0.769 125 S HN 0.331 nan 8.310 nan 0.000 0.529 126 D N 2.008 122.197 120.400 -0.351 0.000 2.149 126 D HA 0.065 4.705 4.640 -0.000 0.000 0.201 126 D C 1.892 178.026 176.300 -0.277 0.000 0.972 126 D CA 1.083 54.923 54.000 -0.266 0.000 0.835 126 D CB -0.001 40.648 40.800 -0.252 0.000 0.966 126 D HN 0.483 nan 8.370 nan 0.000 0.476 127 K N -1.261 118.889 120.400 -0.415 0.000 2.313 127 K HA 0.081 4.401 4.320 -0.000 0.000 0.197 127 K C -0.017 176.126 176.600 -0.762 0.000 1.061 127 K CA 0.191 56.088 56.287 -0.650 0.000 0.980 127 K CB 0.690 32.605 32.500 -0.975 0.000 0.888 127 K HN 0.140 nan 8.250 nan 0.000 0.502 128 Y N 0.586 120.900 120.300 0.025 0.000 2.468 128 Y HA 0.191 4.741 4.550 -0.000 0.000 0.342 128 Y C -1.710 174.326 175.900 0.227 0.000 1.021 128 Y CA -2.485 55.681 58.100 0.108 0.000 1.079 128 Y CB 1.210 39.741 38.460 0.118 0.000 1.226 128 Y HN -0.121 nan 8.280 nan 0.000 0.460 129 P HA -0.019 nan 4.420 nan 0.000 0.227 129 P C -0.199 177.260 177.300 0.265 0.000 1.161 129 P CA 0.769 64.026 63.100 0.261 0.000 0.788 129 P CB 0.678 32.466 31.700 0.147 0.000 0.822 130 S N -2.499 113.278 115.700 0.128 0.000 2.607 130 S HA 0.349 4.819 4.470 -0.000 0.000 0.273 130 S C 0.290 174.529 174.600 -0.601 0.000 1.148 130 S CA -0.715 57.316 58.200 -0.281 0.000 0.833 130 S CB 0.550 63.672 63.200 -0.131 0.000 1.130 130 S HN -0.124 nan 8.310 nan 0.000 0.470 131 F N 1.596 120.863 119.950 -1.139 0.000 2.146 131 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 131 F C 2.028 177.602 175.800 -0.376 0.000 1.096 131 F CA 1.794 59.230 58.000 -0.940 0.000 1.275 131 F CB -0.536 37.904 39.000 -0.934 0.000 1.008 131 F HN 0.423 nan 8.300 nan 0.000 0.480 132 V N 0.372 120.305 119.914 0.031 0.000 2.332 132 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 132 V C 2.407 178.520 176.094 0.033 0.000 1.055 132 V CA 2.349 64.703 62.300 0.090 0.000 1.038 132 V CB -0.778 31.074 31.823 0.049 0.000 0.651 132 V HN 0.433 nan 8.190 nan 0.000 0.450 133 E N 0.082 120.244 120.200 -0.062 0.000 2.046 133 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 133 E C 2.308 178.741 176.600 -0.279 0.000 0.982 133 E CA 1.110 57.452 56.400 -0.096 0.000 0.800 133 E CB -0.241 29.437 29.700 -0.036 0.000 0.756 133 E HN 0.534 nan 8.360 nan 0.000 0.449 134 A N 1.337 123.945 122.820 -0.353 0.000 1.948 134 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 134 A C 2.364 179.670 177.584 -0.465 0.000 1.177 134 A CA 1.862 53.577 52.037 -0.538 0.000 0.636 134 A CB -0.816 18.090 19.000 -0.158 0.000 0.815 134 A HN 0.405 nan 8.150 nan 0.000 0.449 135 A N -1.798 120.764 122.820 -0.429 0.000 2.131 135 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 135 A C 1.627 178.978 177.584 -0.388 0.000 1.158 135 A CA 1.343 53.144 52.037 -0.394 0.000 0.665 135 A CB -0.690 18.165 19.000 -0.242 0.000 0.795 135 A HN 0.706 nan 8.150 nan 0.000 0.460 136 H N -0.575 118.352 119.070 -0.239 0.000 2.528 136 H HA 0.225 4.781 4.556 -0.000 0.000 0.282 136 H C -0.587 174.625 175.328 -0.194 0.000 1.097 136 H CA -0.066 55.879 56.048 -0.172 0.000 1.121 136 H CB 0.480 30.164 29.762 -0.130 0.000 1.590 136 H HN 0.440 nan 8.280 nan 0.000 0.553 137 E N 0.487 120.565 120.200 -0.205 0.000 2.238 137 E HA 0.203 4.553 4.350 -0.000 0.000 0.267 137 E C -1.946 174.594 176.600 -0.100 0.000 0.887 137 E CA -2.097 54.193 56.400 -0.183 0.000 0.769 137 E CB 2.482 31.927 29.700 -0.424 0.000 1.187 137 E HN -0.013 nan 8.360 nan 0.000 0.416 138 P HA -0.176 nan 4.420 nan 0.000 0.216 138 P C 0.467 177.780 177.300 0.022 0.000 1.150 138 P CA 1.442 64.542 63.100 0.001 0.000 0.843 138 P CB 0.269 31.985 31.700 0.027 0.000 0.787 139 D N -2.208 118.240 120.400 0.080 0.000 2.424 139 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 139 D C 1.699 178.151 176.300 0.252 0.000 1.150 139 D CA -0.015 54.083 54.000 0.163 0.000 0.831 139 D CB -1.086 39.830 40.800 0.195 0.000 0.981 139 D HN 0.070 nan 8.370 nan 0.000 0.500 140 G N 0.319 109.173 108.800 0.091 0.000 2.403 140 G HA2 0.114 4.074 3.960 -0.000 0.000 0.216 140 G HA3 0.114 4.074 3.960 -0.000 0.000 0.216 140 G C 0.677 175.637 174.900 0.099 0.000 1.154 140 G CA 0.286 45.396 45.100 0.018 0.000 0.784 140 G HN 0.284 nan 8.290 nan 0.000 0.538 141 L N -0.326 120.925 121.223 0.046 0.000 2.341 141 L HA 0.771 5.111 4.340 -0.000 0.000 0.267 141 L C -0.566 176.266 176.870 -0.064 0.000 1.009 141 L CA -1.153 53.702 54.840 0.025 0.000 0.819 141 L CB 2.483 44.437 42.059 -0.176 0.000 1.323 141 L HN 0.035 nan 8.230 nan 0.000 0.425 142 A N 1.784 124.545 122.820 -0.097 0.000 2.375 142 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 142 A C -1.223 176.199 177.584 -0.270 0.000 1.066 142 A CA -0.446 51.367 52.037 -0.374 0.000 0.722 142 A CB 1.678 20.269 19.000 -0.681 0.000 1.206 142 A HN 0.348 nan 8.150 nan 0.000 0.435 143 V N 3.329 122.906 119.914 -0.563 0.000 2.444 143 V HA 0.397 4.517 4.120 -0.000 0.000 0.294 143 V C -0.585 175.268 176.094 -0.401 0.000 1.022 143 V CA -0.513 61.457 62.300 -0.550 0.000 0.850 143 V CB 1.432 32.546 31.823 -1.183 0.000 0.992 143 V HN 0.834 nan 8.190 nan 0.000 0.426 144 L N 5.019 126.171 121.223 -0.119 0.000 2.265 144 L HA 0.790 5.130 4.340 -0.000 0.000 0.288 144 L C 0.605 177.512 176.870 0.062 0.000 1.058 144 L CA 0.505 55.307 54.840 -0.065 0.000 0.809 144 L CB 0.911 42.950 42.059 -0.033 0.000 1.179 144 L HN 0.714 nan 8.230 nan 0.000 0.429 145 G N 4.743 113.606 108.800 0.106 0.000 2.372 145 G HA2 0.590 4.550 3.960 -0.000 0.000 0.323 145 G HA3 0.590 4.550 3.960 -0.000 0.000 0.323 145 G C -1.497 173.365 174.900 -0.063 0.000 1.152 145 G CA -0.415 44.794 45.100 0.181 0.000 0.906 145 G HN 0.489 nan 8.290 nan 0.000 0.460 146 V N 2.882 122.761 119.914 -0.058 0.000 2.483 146 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 146 V C -0.736 175.295 176.094 -0.104 0.000 1.027 146 V CA -0.871 61.369 62.300 -0.100 0.000 0.855 146 V CB 1.074 32.902 31.823 0.008 0.000 0.995 146 V HN 0.581 nan 8.190 nan 0.000 0.424 147 F N 4.716 124.638 119.950 -0.046 0.000 2.418 147 F HA 0.535 5.062 4.527 -0.000 0.000 0.341 147 F C 0.061 175.752 175.800 -0.182 0.000 1.120 147 F CA -0.583 57.297 58.000 -0.200 0.000 1.232 147 F CB 0.776 39.354 39.000 -0.704 0.000 1.175 147 F HN 0.197 nan 8.300 nan 0.000 0.569 148 L N 2.762 124.072 121.223 0.146 0.000 2.356 148 L HA 0.405 4.745 4.340 -0.000 0.000 0.277 148 L C -0.395 176.592 176.870 0.195 0.000 0.996 148 L CA -0.556 54.364 54.840 0.133 0.000 0.822 148 L CB 1.739 43.884 42.059 0.143 0.000 1.256 148 L HN 0.642 nan 8.230 nan 0.000 0.413 149 Q N 2.920 122.838 119.800 0.197 0.000 2.301 149 Q HA 0.646 4.986 4.340 -0.000 0.000 0.267 149 Q C -0.729 175.374 176.000 0.172 0.000 1.035 149 Q CA -1.010 54.959 55.803 0.276 0.000 0.856 149 Q CB 2.270 31.216 28.738 0.347 0.000 1.337 149 Q HN 0.274 nan 8.270 nan 0.000 0.450 150 I N 1.680 122.336 120.570 0.143 0.000 2.618 150 I HA 0.417 4.587 4.170 -0.000 0.000 0.284 150 I C 0.734 176.906 176.117 0.091 0.000 1.146 150 I CA 0.932 62.293 61.300 0.101 0.000 1.425 150 I CB 0.048 38.094 38.000 0.077 0.000 1.383 150 I HN 0.987 nan 8.210 nan 0.000 0.562 151 G N 5.954 114.801 108.800 0.079 0.000 2.500 151 G HA2 0.256 4.216 3.960 -0.000 0.000 0.299 151 G HA3 0.256 4.216 3.960 -0.000 0.000 0.299 151 G C -0.819 174.117 174.900 0.059 0.000 1.242 151 G CA -0.615 44.526 45.100 0.068 0.000 0.859 151 G HN 0.621 nan 8.290 nan 0.000 0.481 152 E N 0.505 120.738 120.200 0.054 0.000 2.418 152 E HA 0.329 4.679 4.350 -0.000 0.000 0.261 152 E C -2.324 174.307 176.600 0.052 0.000 1.070 152 E CA -0.938 55.490 56.400 0.047 0.000 0.931 152 E CB 0.385 30.110 29.700 0.042 0.000 0.954 152 E HN 0.075 nan 8.360 nan 0.000 0.439 153 P HA -0.044 nan 4.420 nan 0.000 0.266 153 P C -0.830 176.505 177.300 0.059 0.000 1.195 153 P CA 0.096 63.225 63.100 0.048 0.000 0.768 153 P CB 0.394 32.114 31.700 0.034 0.000 0.838 154 N N 1.607 120.351 118.700 0.073 0.000 2.457 154 N HA 0.054 4.794 4.740 -0.000 0.000 0.250 154 N C 0.914 176.476 175.510 0.087 0.000 0.982 154 N CA -0.064 53.038 53.050 0.087 0.000 0.941 154 N CB 0.742 39.296 38.487 0.111 0.000 1.120 154 N HN 0.239 nan 8.380 nan 0.000 0.505 155 S N 2.893 118.639 115.700 0.077 0.000 2.447 155 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 155 S C 1.213 175.874 174.600 0.101 0.000 1.006 155 S CA 0.685 58.929 58.200 0.074 0.000 0.957 155 S CB 0.079 63.315 63.200 0.059 0.000 0.773 155 S HN 0.536 nan 8.310 nan 0.000 0.507 156 Q N 0.764 120.638 119.800 0.123 0.000 2.378 156 Q HA 0.280 4.620 4.340 -0.000 0.000 0.205 156 Q C 1.869 178.011 176.000 0.238 0.000 0.954 156 Q CA 0.572 56.477 55.803 0.169 0.000 0.901 156 Q CB -0.331 28.500 28.738 0.155 0.000 0.981 156 Q HN 0.593 nan 8.270 nan 0.000 0.483 157 L N 0.043 121.385 121.223 0.197 0.000 2.529 157 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 157 L C 2.230 179.180 176.870 0.133 0.000 1.113 157 L CA 0.101 55.068 54.840 0.212 0.000 0.861 157 L CB 0.001 42.190 42.059 0.218 0.000 1.012 157 L HN 0.106 nan 8.230 nan 0.000 0.461 158 Q N 1.504 121.366 119.800 0.104 0.000 2.061 158 Q HA -0.260 4.079 4.340 -0.000 0.000 0.204 158 Q C 2.123 178.154 176.000 0.051 0.000 0.984 158 Q CA 1.854 57.686 55.803 0.049 0.000 0.846 158 Q CB -0.095 28.673 28.738 0.049 0.000 0.902 158 Q HN 0.284 nan 8.270 nan 0.000 0.421 159 K N -0.380 120.093 120.400 0.121 0.000 2.113 159 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 159 K C 1.891 178.592 176.600 0.167 0.000 1.047 159 K CA 1.732 58.118 56.287 0.166 0.000 0.928 159 K CB -0.237 32.414 32.500 0.251 0.000 0.716 159 K HN 0.354 nan 8.250 nan 0.000 0.446 160 I N 0.610 121.212 120.570 0.054 0.000 2.277 160 I HA -0.220 3.949 4.170 -0.000 0.000 0.243 160 I C 2.471 178.401 176.117 -0.311 0.000 1.094 160 I CA 1.521 62.681 61.300 -0.234 0.000 1.393 160 I CB -0.616 37.188 38.000 -0.327 0.000 1.078 160 I HN 0.365 nan 8.210 nan 0.000 0.417 161 T N -2.167 112.229 114.554 -0.264 0.000 2.881 161 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 161 T C 1.454 176.000 174.700 -0.257 0.000 1.068 161 T CA 1.348 63.217 62.100 -0.386 0.000 1.131 161 T CB -0.456 68.211 68.868 -0.335 0.000 0.871 161 T HN 0.181 nan 8.240 nan 0.000 0.479 162 D N 1.777 122.091 120.400 -0.144 0.000 2.310 162 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 162 D C 2.298 178.539 176.300 -0.097 0.000 0.965 162 D CA 1.656 55.600 54.000 -0.093 0.000 0.879 162 D CB -0.264 40.517 40.800 -0.032 0.000 0.921 162 D HN 0.761 nan 8.370 nan 0.000 0.510 163 T N -2.530 111.942 114.554 -0.136 0.000 3.044 163 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 163 T C 2.148 176.747 174.700 -0.168 0.000 1.081 163 T CA -0.159 61.861 62.100 -0.133 0.000 1.040 163 T CB -0.181 68.590 68.868 -0.162 0.000 0.962 163 T HN 0.052 nan 8.240 nan 0.000 0.506 164 L N 1.188 122.277 121.223 -0.223 0.000 2.081 164 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 164 L C 2.480 179.278 176.870 -0.121 0.000 1.080 164 L CA 1.605 56.323 54.840 -0.204 0.000 0.754 164 L CB -0.646 41.228 42.059 -0.308 0.000 0.893 164 L HN 0.269 nan 8.230 nan 0.000 0.433 165 D N -0.256 120.080 120.400 -0.107 0.000 2.144 165 D HA -0.135 4.504 4.640 -0.000 0.000 0.199 165 D C 2.343 178.611 176.300 -0.053 0.000 0.984 165 D CA 1.743 55.703 54.000 -0.067 0.000 0.834 165 D CB 0.048 40.813 40.800 -0.059 0.000 0.955 165 D HN 0.389 nan 8.370 nan 0.000 0.465 166 S N 0.520 116.184 115.700 -0.060 0.000 2.481 166 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 166 S C 1.673 176.244 174.600 -0.048 0.000 0.996 166 S CA 0.144 58.316 58.200 -0.047 0.000 0.942 166 S CB -0.454 62.721 63.200 -0.043 0.000 0.768 166 S HN 0.464 nan 8.310 nan 0.000 0.520 167 I N -2.554 117.983 120.570 -0.055 0.000 3.569 167 I HA 0.496 4.666 4.170 -0.000 0.000 0.334 167 I C 1.180 177.280 176.117 -0.027 0.000 1.570 167 I CA -0.725 60.549 61.300 -0.043 0.000 1.082 167 I CB 0.330 38.302 38.000 -0.047 0.000 1.323 167 I HN -0.035 nan 8.210 nan 0.000 0.489 168 K N 1.823 122.205 120.400 -0.030 0.000 2.032 168 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 168 K C 0.259 176.838 176.600 -0.034 0.000 1.048 168 K CA 1.535 57.811 56.287 -0.018 0.000 0.927 168 K CB 0.190 32.679 32.500 -0.018 0.000 0.712 168 K HN 0.467 nan 8.250 nan 0.000 0.441 169 E N 1.200 121.369 120.200 -0.052 0.000 2.313 169 E HA 0.083 4.433 4.350 -0.000 0.000 0.272 169 E C -0.823 175.735 176.600 -0.069 0.000 1.038 169 E CA -0.262 56.094 56.400 -0.073 0.000 0.863 169 E CB 1.256 30.911 29.700 -0.074 0.000 1.060 169 E HN 0.046 nan 8.360 nan 0.000 0.402 170 K N 1.033 121.378 120.400 -0.090 0.000 2.484 170 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 170 K C 0.736 177.279 176.600 -0.096 0.000 1.013 170 K CA 1.099 57.320 56.287 -0.110 0.000 1.029 170 K CB -0.093 32.315 32.500 -0.154 0.000 0.902 170 K HN 0.686 nan 8.250 nan 0.000 0.481 171 G N 2.943 111.689 108.800 -0.091 0.000 2.234 171 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.235 171 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.235 171 G C -0.179 174.688 174.900 -0.055 0.000 0.997 171 G CA -0.165 44.891 45.100 -0.073 0.000 0.623 171 G HN 0.559 nan 8.290 nan 0.000 0.514 172 K N 1.350 121.720 120.400 -0.051 0.000 2.258 172 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 172 K C 0.714 177.291 176.600 -0.038 0.000 1.007 172 K CA 0.465 56.727 56.287 -0.042 0.000 0.941 172 K CB 0.995 33.471 32.500 -0.041 0.000 0.966 172 K HN 0.891 nan 8.250 nan 0.000 0.480 173 Q N -1.128 118.651 119.800 -0.036 0.000 2.633 173 Q HA 0.536 4.876 4.340 -0.000 0.000 0.289 173 Q C -1.208 174.775 176.000 -0.029 0.000 0.940 173 Q CA -1.009 54.773 55.803 -0.036 0.000 0.785 173 Q CB 1.973 30.692 28.738 -0.032 0.000 1.467 173 Q HN 0.450 nan 8.270 nan 0.000 0.401 174 T N -0.376 114.163 114.554 -0.026 0.000 2.932 174 T HA 0.439 4.789 4.350 -0.000 0.000 0.318 174 T C -1.325 173.390 174.700 0.025 0.000 1.265 174 T CA -0.673 61.425 62.100 -0.004 0.000 1.036 174 T CB 1.570 70.436 68.868 -0.003 0.000 1.209 174 T HN 0.617 nan 8.240 nan 0.000 0.484 175 R N 1.780 122.301 120.500 0.036 0.000 2.623 175 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 175 R C -0.992 175.388 176.300 0.134 0.000 1.043 175 R CA 0.118 56.252 56.100 0.057 0.000 1.083 175 R CB 0.253 30.570 30.300 0.029 0.000 0.974 175 R HN 0.502 nan 8.270 nan 0.000 0.436 176 F N 1.686 121.585 119.950 -0.085 0.000 2.653 176 F HA 0.282 4.809 4.527 -0.000 0.000 0.327 176 F C -0.659 175.084 175.800 -0.095 0.000 1.195 176 F CA -0.211 57.725 58.000 -0.106 0.000 0.993 176 F CB 1.941 40.842 39.000 -0.166 0.000 1.259 176 F HN 0.448 nan 8.300 nan 0.000 0.478 177 T N 3.784 118.109 114.554 -0.382 0.000 2.696 177 T HA 0.314 4.664 4.350 -0.000 0.000 0.291 177 T C -0.384 174.151 174.700 -0.275 0.000 1.095 177 T CA -0.146 61.798 62.100 -0.261 0.000 1.026 177 T CB 1.440 70.250 68.868 -0.097 0.000 1.390 177 T HN 0.826 nan 8.240 nan 0.000 0.513 178 N N 0.513 119.154 118.700 -0.098 0.000 2.738 178 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 178 N C -1.280 174.224 175.510 -0.010 0.000 1.047 178 N CA 0.046 53.071 53.050 -0.043 0.000 0.707 178 N CB -0.927 37.524 38.487 -0.060 0.000 0.937 178 N HN 0.385 nan 8.380 nan 0.000 0.545 179 F N 1.792 121.652 119.950 -0.150 0.000 2.361 179 F HA 0.342 4.869 4.527 -0.000 0.000 0.364 179 F C 0.042 175.900 175.800 0.097 0.000 1.120 179 F CA -1.439 56.516 58.000 -0.076 0.000 1.102 179 F CB 0.875 39.843 39.000 -0.053 0.000 1.183 179 F HN 0.027 nan 8.300 nan 0.000 0.476 180 D N 6.428 126.678 120.400 -0.251 0.000 2.508 180 D HA 0.025 4.665 4.640 -0.000 0.000 0.224 180 D C 1.166 177.158 176.300 -0.513 0.000 1.171 180 D CA 0.049 53.897 54.000 -0.254 0.000 1.006 180 D CB 0.172 40.923 40.800 -0.081 0.000 1.073 180 D HN 0.645 nan 8.370 nan 0.000 0.513 181 L N 4.111 124.943 121.223 -0.652 0.000 2.046 181 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 181 L C 1.855 178.701 176.870 -0.041 0.000 1.077 181 L CA 1.441 55.973 54.840 -0.514 0.000 0.747 181 L CB -0.715 41.154 42.059 -0.315 0.000 0.896 181 L HN 0.408 nan 8.230 nan 0.000 0.432 182 L N -0.790 120.510 121.223 0.128 0.000 2.081 182 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 182 L C 2.444 179.387 176.870 0.123 0.000 1.080 182 L CA 2.024 56.959 54.840 0.158 0.000 0.754 182 L CB -0.796 41.337 42.059 0.123 0.000 0.893 182 L HN 0.305 nan 8.230 nan 0.000 0.433 183 S N -1.061 114.675 115.700 0.060 0.000 2.515 183 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 183 S C 1.651 176.302 174.600 0.085 0.000 0.987 183 S CA 0.742 58.983 58.200 0.069 0.000 0.936 183 S CB -0.268 62.955 63.200 0.039 0.000 0.766 183 S HN 0.366 nan 8.310 nan 0.000 0.528 184 L N 1.446 122.714 121.223 0.076 0.000 2.240 184 L HA 0.263 4.603 4.340 -0.000 0.000 0.211 184 L C 0.439 177.388 176.870 0.133 0.000 1.106 184 L CA 0.960 55.869 54.840 0.116 0.000 0.793 184 L CB -0.504 41.639 42.059 0.140 0.000 0.927 184 L HN 0.217 nan 8.230 nan 0.000 0.446 185 L N 1.631 122.941 121.223 0.144 0.000 2.467 185 L HA 0.178 4.518 4.340 -0.000 0.000 0.270 185 L C -1.745 175.257 176.870 0.221 0.000 1.205 185 L CA -1.598 53.342 54.840 0.167 0.000 0.828 185 L CB -0.378 41.779 42.059 0.164 0.000 1.101 185 L HN 0.076 nan 8.230 nan 0.000 0.479 186 P HA 0.122 nan 4.420 nan 0.000 0.274 186 P C -2.224 175.215 177.300 0.230 0.000 1.237 186 P CA -1.454 61.759 63.100 0.189 0.000 0.793 186 P CB 0.250 32.039 31.700 0.148 0.000 0.977 187 P HA -0.085 nan 4.420 nan 0.000 0.220 187 P C 0.700 177.916 177.300 -0.141 0.000 1.148 187 P CA 1.127 64.207 63.100 -0.034 0.000 0.803 187 P CB 0.257 31.933 31.700 -0.040 0.000 0.782 188 S N -0.783 114.909 115.700 -0.013 0.000 2.489 188 S HA 0.348 4.818 4.470 -0.000 0.000 0.291 188 S C -0.397 174.348 174.600 0.241 0.000 1.151 188 S CA -0.758 57.426 58.200 -0.026 0.000 1.082 188 S CB 0.208 63.376 63.200 -0.054 0.000 1.019 188 S HN -0.011 nan 8.310 nan 0.000 0.492 189 W N 2.419 123.695 121.300 -0.041 0.000 3.067 189 W HA 0.353 5.013 4.660 -0.000 0.000 0.417 189 W C -0.373 176.182 176.519 0.061 0.000 1.029 189 W CA -1.397 55.951 57.345 0.005 0.000 1.992 189 W CB -0.994 28.476 29.460 0.015 0.000 1.122 189 W HN 0.546 nan 8.180 nan 0.000 0.681 190 D N 1.008 121.471 120.400 0.106 0.000 2.443 190 D HA 0.158 4.798 4.640 -0.000 0.000 0.239 190 D C 0.035 176.306 176.300 -0.049 0.000 1.136 190 D CA 0.865 54.819 54.000 -0.076 0.000 0.879 190 D CB 0.634 41.140 40.800 -0.490 0.000 1.195 190 D HN 0.154 nan 8.370 nan 0.000 0.443 191 Y N -1.547 118.760 120.300 0.011 0.000 2.689 191 Y HA 0.657 5.207 4.550 -0.000 0.000 0.333 191 Y C -1.452 174.482 175.900 0.056 0.000 1.190 191 Y CA -1.448 56.637 58.100 -0.026 0.000 1.063 191 Y CB 1.074 39.552 38.460 0.029 0.000 1.294 191 Y HN 0.235 nan 8.280 nan 0.000 0.466 192 W N 0.550 122.146 121.300 0.492 0.000 2.706 192 W HA 0.652 5.312 4.660 -0.000 0.000 0.346 192 W C -0.761 176.024 176.519 0.443 0.000 1.071 192 W CA -0.722 56.838 57.345 0.358 0.000 1.206 192 W CB 2.286 31.929 29.460 0.305 0.000 1.413 192 W HN 0.735 nan 8.180 nan 0.000 0.542 193 T N 1.857 116.769 114.554 0.597 0.000 2.894 193 T HA 0.692 5.042 4.350 -0.000 0.000 0.309 193 T C -1.805 173.154 174.700 0.432 0.000 1.208 193 T CA -0.237 62.126 62.100 0.439 0.000 1.016 193 T CB 1.576 70.644 68.868 0.334 0.000 1.192 193 T HN 0.370 nan 8.240 nan 0.000 0.491 194 Y N 1.134 121.560 120.300 0.211 0.000 2.662 194 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 194 Y C -3.289 172.727 175.900 0.193 0.000 1.185 194 Y CA -2.164 56.037 58.100 0.167 0.000 1.074 194 Y CB 0.660 39.206 38.460 0.144 0.000 1.330 194 Y HN 0.442 nan 8.280 nan 0.000 0.458 195 P HA 0.480 nan 4.420 nan 0.000 0.282 195 P C -0.433 176.956 177.300 0.148 0.000 1.262 195 P CA 0.521 63.657 63.100 0.061 0.000 0.773 195 P CB 1.834 33.594 31.700 0.100 0.000 0.879 196 G N 1.867 110.738 108.800 0.118 0.000 3.003 196 G HA2 0.658 4.618 3.960 -0.000 0.000 0.243 196 G HA3 0.658 4.618 3.960 -0.000 0.000 0.243 196 G C -0.948 174.106 174.900 0.255 0.000 1.176 196 G CA -0.349 44.932 45.100 0.302 0.000 0.812 196 G HN 0.657 nan 8.290 nan 0.000 0.584 197 S N -1.579 114.345 115.700 0.373 0.000 2.720 197 S HA 0.709 5.179 4.470 -0.000 0.000 0.287 197 S C -0.671 174.124 174.600 0.325 0.000 1.168 197 S CA -0.775 57.560 58.200 0.225 0.000 0.832 197 S CB 0.942 64.208 63.200 0.110 0.000 1.166 197 S HN 0.625 nan 8.310 nan 0.000 0.493 198 L N 1.602 122.902 121.223 0.128 0.000 2.456 198 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 198 L C 1.638 178.581 176.870 0.123 0.000 1.189 198 L CA 0.011 54.928 54.840 0.128 0.000 0.846 198 L CB 0.707 42.749 42.059 -0.027 0.000 1.111 198 L HN 1.077 nan 8.230 nan 0.000 0.475 199 T N -1.157 113.515 114.554 0.197 0.000 3.188 199 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 199 T C 0.068 174.812 174.700 0.073 0.000 1.077 199 T CA -0.143 62.043 62.100 0.143 0.000 0.967 199 T CB -0.429 68.528 68.868 0.148 0.000 1.006 199 T HN 0.399 nan 8.240 nan 0.000 0.552 200 V N -3.842 115.938 119.914 -0.223 0.000 3.114 200 V HA 0.727 4.847 4.120 -0.000 0.000 0.308 200 V C -3.340 172.075 176.094 -1.132 0.000 1.168 200 V CA -3.371 58.417 62.300 -0.853 0.000 1.015 200 V CB 1.739 33.163 31.823 -0.665 0.000 1.050 200 V HN -0.200 nan 8.190 nan 0.000 0.433 201 P HA 0.189 nan 4.420 nan 0.000 0.265 201 P C -2.016 174.696 177.300 -0.980 0.000 1.187 201 P CA -0.659 61.395 63.100 -1.743 0.000 0.766 201 P CB 0.081 30.264 31.700 -2.527 0.000 0.820 202 P HA 0.004 nan 4.420 nan 0.000 0.239 202 P C 0.245 177.249 177.300 -0.493 0.000 1.184 202 P CA 0.386 63.137 63.100 -0.581 0.000 0.760 202 P CB -0.127 31.438 31.700 -0.225 0.000 0.884 203 L N -2.659 118.270 121.223 -0.489 0.000 3.839 203 L HA -0.206 4.134 4.340 -0.000 0.000 0.416 203 L C 0.353 177.129 176.870 -0.158 0.000 1.195 203 L CA 0.058 54.724 54.840 -0.291 0.000 0.946 203 L CB -2.261 39.627 42.059 -0.286 0.000 1.891 203 L HN 0.084 nan 8.230 nan 0.000 0.963 204 L N 0.790 121.906 121.223 -0.178 0.000 2.499 204 L HA 0.015 4.355 4.340 -0.000 0.000 0.273 204 L C 1.229 178.041 176.870 -0.098 0.000 1.195 204 L CA 0.373 55.112 54.840 -0.169 0.000 0.882 204 L CB 0.152 42.028 42.059 -0.305 0.000 1.133 204 L HN 0.164 nan 8.230 nan 0.000 0.483 205 E N 2.180 122.342 120.200 -0.062 0.000 1.979 205 E HA 0.045 4.395 4.350 -0.000 0.000 0.285 205 E C 0.159 176.734 176.600 -0.041 0.000 1.188 205 E CA -0.068 56.324 56.400 -0.013 0.000 1.214 205 E CB 0.111 29.821 29.700 0.017 0.000 1.210 205 E HN 0.654 nan 8.360 nan 0.000 0.477 206 S N -0.823 114.830 115.700 -0.078 0.000 2.937 206 S HA 0.171 4.641 4.470 -0.000 0.000 0.252 206 S C 0.130 174.655 174.600 -0.126 0.000 1.022 206 S CA -0.517 57.618 58.200 -0.107 0.000 1.079 206 S CB 0.428 63.523 63.200 -0.175 0.000 1.035 206 S HN 0.054 nan 8.310 nan 0.000 0.594 207 V N 2.133 121.969 119.914 -0.131 0.000 2.435 207 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 207 V C -0.047 175.864 176.094 -0.305 0.000 1.030 207 V CA -0.346 61.783 62.300 -0.285 0.000 0.881 207 V CB 1.499 33.043 31.823 -0.464 0.000 0.983 207 V HN 0.373 nan 8.190 nan 0.000 0.445 208 T N 4.859 119.190 114.554 -0.371 0.000 2.811 208 T HA 0.280 4.630 4.350 -0.000 0.000 0.309 208 T C -0.445 173.978 174.700 -0.462 0.000 1.005 208 T CA -0.075 61.831 62.100 -0.324 0.000 0.955 208 T CB -0.072 68.615 68.868 -0.301 0.000 0.970 208 T HN 0.560 nan 8.240 nan 0.000 0.496 209 W N 3.725 124.769 121.300 -0.427 0.000 2.238 209 W HA 0.509 5.169 4.660 -0.000 0.000 0.321 209 W C 0.177 176.528 176.519 -0.279 0.000 1.293 209 W CA -0.688 56.402 57.345 -0.424 0.000 1.204 209 W CB 0.457 29.487 29.460 -0.716 0.000 1.167 209 W HN 0.450 nan 8.180 nan 0.000 0.553 210 I N 4.698 125.272 120.570 0.006 0.000 2.521 210 I HA 0.145 4.315 4.170 -0.000 0.000 0.277 210 I C -0.870 175.285 176.117 0.063 0.000 1.054 210 I CA -0.798 60.469 61.300 -0.053 0.000 1.117 210 I CB 0.786 38.567 38.000 -0.365 0.000 1.217 210 I HN -0.083 nan 8.210 nan 0.000 0.469 211 V N 6.679 126.724 119.914 0.217 0.000 2.333 211 V HA 0.322 4.442 4.120 -0.000 0.000 0.274 211 V C 0.521 176.762 176.094 0.245 0.000 1.028 211 V CA -0.523 61.870 62.300 0.154 0.000 0.851 211 V CB 1.355 33.257 31.823 0.131 0.000 1.000 211 V HN 0.491 nan 8.190 nan 0.000 0.456 212 L N 4.511 125.775 121.223 0.068 0.000 2.453 212 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 212 L C 1.688 178.608 176.870 0.083 0.000 1.182 212 L CA 0.112 54.991 54.840 0.064 0.000 0.858 212 L CB 0.398 42.464 42.059 0.012 0.000 1.120 212 L HN 0.702 nan 8.230 nan 0.000 0.474 213 K N 2.403 122.713 120.400 -0.149 0.000 2.062 213 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 213 K C 0.864 177.492 176.600 0.047 0.000 1.051 213 K CA 0.846 56.971 56.287 -0.269 0.000 0.941 213 K CB 0.214 32.196 32.500 -0.862 0.000 0.719 213 K HN 0.617 nan 8.250 nan 0.000 0.440 214 Q N 2.245 122.038 119.800 -0.010 0.000 2.294 214 Q HA 0.194 4.533 4.340 -0.000 0.000 0.257 214 Q C -2.364 173.680 176.000 0.073 0.000 0.955 214 Q CA -2.378 53.450 55.803 0.041 0.000 0.936 214 Q CB 1.305 30.050 28.738 0.012 0.000 1.188 214 Q HN 0.116 nan 8.270 nan 0.000 0.420 215 P HA 0.255 nan 4.420 nan 0.000 0.279 215 P C -0.626 176.704 177.300 0.050 0.000 1.276 215 P CA -0.373 62.722 63.100 -0.007 0.000 0.801 215 P CB 1.007 32.580 31.700 -0.212 0.000 1.127 216 I N -2.251 118.356 120.570 0.062 0.000 2.910 216 I HA 0.549 4.719 4.170 -0.000 0.000 0.310 216 I C -0.279 175.896 176.117 0.097 0.000 1.043 216 I CA -1.183 60.169 61.300 0.087 0.000 1.053 216 I CB 1.723 39.783 38.000 0.100 0.000 1.242 216 I HN 0.079 nan 8.210 nan 0.000 0.452 217 N N 2.767 121.526 118.700 0.099 0.000 2.495 217 N HA 0.656 5.396 4.740 -0.000 0.000 0.280 217 N C -1.102 174.473 175.510 0.107 0.000 1.168 217 N CA -0.321 52.790 53.050 0.102 0.000 0.978 217 N CB 2.566 41.106 38.487 0.088 0.000 1.191 217 N HN 0.721 nan 8.380 nan 0.000 0.497 218 I N -0.108 120.526 120.570 0.107 0.000 2.743 218 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 218 I C -0.272 175.899 176.117 0.090 0.000 1.343 218 I CA -0.457 60.908 61.300 0.110 0.000 1.038 218 I CB 1.592 39.671 38.000 0.132 0.000 1.311 218 I HN 0.608 nan 8.210 nan 0.000 0.426 219 S N 3.941 119.685 115.700 0.074 0.000 2.614 219 S HA 0.167 4.637 4.470 -0.000 0.000 0.265 219 S C 1.063 175.692 174.600 0.048 0.000 1.303 219 S CA 0.230 58.462 58.200 0.054 0.000 1.000 219 S CB 1.727 64.949 63.200 0.037 0.000 0.935 219 S HN 0.729 nan 8.310 nan 0.000 0.551 220 S N 0.842 116.563 115.700 0.036 0.000 2.383 220 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 220 S C 1.850 176.453 174.600 0.006 0.000 1.030 220 S CA 1.675 59.890 58.200 0.025 0.000 1.002 220 S CB -0.730 62.481 63.200 0.018 0.000 0.829 220 S HN 0.761 nan 8.310 nan 0.000 0.467 221 Q N 1.110 120.909 119.800 -0.002 0.000 2.084 221 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 221 Q C 2.376 178.351 176.000 -0.043 0.000 0.978 221 Q CA 1.725 57.513 55.803 -0.026 0.000 0.844 221 Q CB -0.447 28.277 28.738 -0.024 0.000 0.898 221 Q HN 0.649 nan 8.270 nan 0.000 0.426 222 Q N -0.413 119.377 119.800 -0.016 0.000 2.020 222 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 222 Q C 1.992 177.995 176.000 0.005 0.000 0.982 222 Q CA 1.109 56.898 55.803 -0.024 0.000 0.838 222 Q CB -0.284 28.482 28.738 0.047 0.000 0.899 222 Q HN 0.272 nan 8.270 nan 0.000 0.423 223 L N 0.877 122.150 121.223 0.084 0.000 2.079 223 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 223 L C 2.136 178.998 176.870 -0.013 0.000 1.081 223 L CA 2.041 56.958 54.840 0.128 0.000 0.752 223 L CB -0.836 41.265 42.059 0.070 0.000 0.896 223 L HN 0.147 nan 8.230 nan 0.000 0.433 224 A N -0.741 122.042 122.820 -0.062 0.000 1.978 224 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 224 A C 2.307 179.788 177.584 -0.172 0.000 1.170 224 A CA 1.916 53.888 52.037 -0.108 0.000 0.636 224 A CB -0.525 18.425 19.000 -0.083 0.000 0.810 224 A HN 0.536 nan 8.150 nan 0.000 0.448 225 K N -1.253 119.006 120.400 -0.235 0.000 2.152 225 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 225 K C 1.494 177.837 176.600 -0.429 0.000 1.048 225 K CA 1.640 57.721 56.287 -0.344 0.000 0.933 225 K CB -0.373 31.853 32.500 -0.456 0.000 0.721 225 K HN 0.572 nan 8.250 nan 0.000 0.447 226 F N 1.006 120.720 119.950 -0.393 0.000 2.234 226 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 226 F C 2.084 177.588 175.800 -0.492 0.000 1.087 226 F CA 0.939 58.573 58.000 -0.610 0.000 1.340 226 F CB -0.069 38.168 39.000 -1.272 0.000 1.031 226 F HN -0.098 nan 8.300 nan 0.000 0.500 227 R N -0.564 119.782 120.500 -0.256 0.000 2.316 227 R HA -0.008 4.332 4.340 -0.000 0.000 0.202 227 R C 1.661 178.039 176.300 0.130 0.000 1.029 227 R CA 0.797 56.910 56.100 0.022 0.000 1.018 227 R CB -0.445 29.846 30.300 -0.014 0.000 0.888 227 R HN 0.128 nan 8.270 nan 0.000 0.471 228 S N 0.604 116.342 115.700 0.064 0.000 2.593 228 S HA 0.149 4.619 4.470 -0.000 0.000 0.217 228 S C 0.710 175.533 174.600 0.371 0.000 0.966 228 S CA 0.008 58.316 58.200 0.179 0.000 0.914 228 S CB 0.146 63.359 63.200 0.022 0.000 0.776 228 S HN 0.157 nan 8.310 nan 0.000 0.523 229 L N 1.859 123.248 121.223 0.276 0.000 2.436 229 L HA 0.310 4.650 4.340 -0.000 0.000 0.265 229 L C -0.132 176.865 176.870 0.212 0.000 1.168 229 L CA -0.222 54.750 54.840 0.220 0.000 0.815 229 L CB 0.475 42.695 42.059 0.268 0.000 1.109 229 L HN 0.111 nan 8.230 nan 0.000 0.462 230 L N 1.612 122.846 121.223 0.018 0.000 2.334 230 L HA 0.249 4.588 4.340 -0.000 0.000 0.275 230 L C 0.672 177.513 176.870 -0.047 0.000 1.036 230 L CA -0.757 54.003 54.840 -0.132 0.000 0.807 230 L CB 1.600 43.495 42.059 -0.273 0.000 1.231 230 L HN 0.835 nan 8.230 nan 0.000 0.438 231 C N -2.379 116.892 119.300 -0.049 0.000 2.855 231 C HA 0.285 4.745 4.460 -0.000 0.000 0.279 231 C C 0.994 175.915 174.990 -0.114 0.000 1.270 231 C CA -0.358 58.622 59.018 -0.064 0.000 1.702 231 C CB -1.643 26.101 27.740 0.006 0.000 1.949 231 C HN 0.808 nan 8.230 nan 0.000 0.618 232 T N -1.366 113.117 114.554 -0.119 0.000 2.908 232 T HA 0.767 5.117 4.350 -0.000 0.000 0.290 232 T C -0.131 174.498 174.700 -0.118 0.000 1.034 232 T CA 0.120 62.151 62.100 -0.116 0.000 1.010 232 T CB 1.797 70.601 68.868 -0.107 0.000 1.068 232 T HN 0.658 nan 8.240 nan 0.000 0.481 233 A N 0.918 123.677 122.820 -0.102 0.000 2.287 233 A HA 0.529 4.848 4.320 -0.000 0.000 0.273 233 A C 0.363 177.899 177.584 -0.080 0.000 1.091 233 A CA -0.741 51.242 52.037 -0.089 0.000 0.817 233 A CB -0.008 18.944 19.000 -0.080 0.000 1.069 233 A HN 1.004 nan 8.150 nan 0.000 0.492 234 E N -0.207 119.951 120.200 -0.070 0.000 2.414 234 E HA 0.332 4.682 4.350 -0.000 0.000 0.263 234 E C 1.179 177.748 176.600 -0.052 0.000 1.000 234 E CA 1.012 57.376 56.400 -0.060 0.000 0.914 234 E CB 0.027 29.697 29.700 -0.050 0.000 0.948 234 E HN 1.458 nan 8.360 nan 0.000 0.444 235 G N 3.513 112.284 108.800 -0.048 0.000 2.199 235 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 235 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 235 G C 0.063 174.938 174.900 -0.041 0.000 0.982 235 G CA 0.451 45.527 45.100 -0.040 0.000 0.632 235 G HN 0.590 nan 8.290 nan 0.000 0.529 236 E N 0.068 120.238 120.200 -0.051 0.000 2.232 236 E HA 0.665 5.015 4.350 -0.000 0.000 0.264 236 E C 0.650 177.217 176.600 -0.055 0.000 0.973 236 E CA -0.506 55.864 56.400 -0.050 0.000 0.849 236 E CB 1.426 31.093 29.700 -0.054 0.000 1.198 236 E HN 0.691 nan 8.360 nan 0.000 0.407 237 A N 1.172 123.965 122.820 -0.046 0.000 2.567 237 A HA 0.287 4.607 4.320 -0.000 0.000 0.240 237 A C 0.111 177.658 177.584 -0.062 0.000 1.053 237 A CA 0.402 52.413 52.037 -0.044 0.000 0.755 237 A CB -0.134 18.846 19.000 -0.034 0.000 0.978 237 A HN 0.555 nan 8.150 nan 0.000 0.507 238 A N 1.896 124.672 122.820 -0.073 0.000 2.340 238 A HA 0.701 5.021 4.320 -0.000 0.000 0.268 238 A C 0.436 177.959 177.584 -0.101 0.000 1.100 238 A CA 0.277 52.235 52.037 -0.132 0.000 0.803 238 A CB 0.409 19.308 19.000 -0.170 0.000 1.043 238 A HN 2.573 nan 8.150 nan 0.000 0.488 239 A N 1.138 123.855 122.820 -0.171 0.000 2.512 239 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 239 A C -1.052 176.466 177.584 -0.109 0.000 1.054 239 A CA -0.557 51.455 52.037 -0.042 0.000 0.756 239 A CB 0.350 19.372 19.000 0.037 0.000 1.293 239 A HN 0.645 nan 8.150 nan 0.000 0.395 240 F N 1.135 121.132 119.950 0.080 0.000 2.375 240 F HA 0.471 4.997 4.527 -0.000 0.000 0.333 240 F C 0.763 176.649 175.800 0.144 0.000 1.104 240 F CA -0.442 57.619 58.000 0.101 0.000 1.149 240 F CB 1.472 40.529 39.000 0.094 0.000 1.190 240 F HN 0.441 nan 8.300 nan 0.000 0.533 241 L N 4.792 126.243 121.223 0.382 0.000 2.423 241 L HA 0.176 4.515 4.340 -0.000 0.000 0.249 241 L C 0.832 178.010 176.870 0.514 0.000 1.276 241 L CA 0.050 55.107 54.840 0.362 0.000 1.199 241 L CB -0.327 41.953 42.059 0.369 0.000 1.407 241 L HN 0.592 nan 8.230 nan 0.000 0.410 242 V N -0.239 119.913 119.914 0.397 0.000 2.871 242 V HA 0.196 4.316 4.120 -0.000 0.000 0.256 242 V C 0.895 177.242 176.094 0.423 0.000 1.082 242 V CA 0.918 63.454 62.300 0.394 0.000 1.105 242 V CB -0.333 31.635 31.823 0.242 0.000 0.713 242 V HN 0.675 nan 8.190 nan 0.000 0.473 243 S N 1.815 117.639 115.700 0.206 0.000 2.543 243 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 243 S C -0.950 173.416 174.600 -0.390 0.000 1.148 243 S CA -0.131 58.072 58.200 0.005 0.000 0.914 243 S CB 1.479 64.738 63.200 0.098 0.000 1.096 243 S HN 0.802 nan 8.310 nan 0.000 0.471 244 N N 2.451 120.719 118.700 -0.720 0.000 2.622 244 N HA 0.155 4.895 4.740 -0.000 0.000 0.293 244 N C -0.870 174.173 175.510 -0.779 0.000 1.788 244 N CA -0.505 51.682 53.050 -1.438 0.000 0.860 244 N CB -0.227 37.458 38.487 -1.337 0.000 1.388 244 N HN 0.738 nan 8.380 nan 0.000 0.496 245 H N -1.313 117.542 119.070 -0.357 0.000 2.572 245 H HA 0.532 5.088 4.556 -0.000 0.000 0.359 245 H C -0.896 174.499 175.328 0.112 0.000 1.134 245 H CA -0.703 55.322 56.048 -0.038 0.000 1.187 245 H CB 1.965 31.709 29.762 -0.030 0.000 1.597 245 H HN 0.081 nan 8.280 nan 0.000 0.524 246 R N 2.712 123.283 120.500 0.117 0.000 2.410 246 R HA 0.316 4.656 4.340 -0.000 0.000 0.288 246 R C -2.592 173.678 176.300 -0.049 0.000 1.051 246 R CA -1.574 54.517 56.100 -0.014 0.000 1.021 246 R CB 0.668 30.997 30.300 0.050 0.000 1.032 246 R HN 0.413 nan 8.270 nan 0.000 0.481 247 P HA 0.133 nan 4.420 nan 0.000 0.272 247 P C -2.521 174.730 177.300 -0.082 0.000 1.230 247 P CA -1.122 61.938 63.100 -0.066 0.000 0.788 247 P CB 0.180 31.817 31.700 -0.104 0.000 0.949 248 P HA 0.043 nan 4.420 nan 0.000 0.267 248 P C -0.520 176.718 177.300 -0.103 0.000 1.200 248 P CA 0.390 63.422 63.100 -0.113 0.000 0.772 248 P CB 0.314 31.956 31.700 -0.096 0.000 0.855 249 Q N 2.410 122.144 119.800 -0.111 0.000 2.297 249 Q HA 0.458 4.798 4.340 -0.000 0.000 0.268 249 Q C -2.300 173.654 176.000 -0.076 0.000 1.045 249 Q CA -2.338 53.418 55.803 -0.078 0.000 0.861 249 Q CB -0.078 28.628 28.738 -0.054 0.000 1.344 249 Q HN 0.274 nan 8.270 nan 0.000 0.452 250 P HA -0.036 nan 4.420 nan 0.000 0.263 250 P C 0.539 177.810 177.300 -0.048 0.000 1.195 250 P CA -0.019 63.052 63.100 -0.048 0.000 0.762 250 P CB 0.443 32.125 31.700 -0.030 0.000 0.799 251 L N 4.013 125.197 121.223 -0.064 0.000 2.201 251 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 251 L C 0.665 177.521 176.870 -0.023 0.000 1.105 251 L CA 1.269 56.069 54.840 -0.067 0.000 0.775 251 L CB -0.944 41.062 42.059 -0.089 0.000 0.913 251 L HN 0.385 nan 8.230 nan 0.000 0.440 252 K N 0.142 120.532 120.400 -0.018 0.000 3.311 252 K HA -0.245 4.075 4.320 -0.000 0.000 0.270 252 K C 1.025 177.629 176.600 0.006 0.000 0.927 252 K CA 0.292 56.578 56.287 -0.002 0.000 0.706 252 K CB -2.147 30.358 32.500 0.008 0.000 1.418 252 K HN 0.688 nan 8.250 nan 0.000 0.459 253 G N -0.226 108.573 108.800 -0.001 0.000 2.212 253 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.266 253 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.266 253 G C 0.271 175.181 174.900 0.018 0.000 0.978 253 G CA 0.653 45.757 45.100 0.007 0.000 0.632 253 G HN 0.468 nan 8.290 nan 0.000 0.537 254 R N 0.545 121.060 120.500 0.025 0.000 2.734 254 R HA 0.386 4.726 4.340 -0.000 0.000 0.266 254 R C 0.599 176.923 176.300 0.040 0.000 1.044 254 R CA 0.483 56.615 56.100 0.053 0.000 1.128 254 R CB 0.432 30.787 30.300 0.091 0.000 1.010 254 R HN 0.311 nan 8.270 nan 0.000 0.461 255 K N 2.023 122.466 120.400 0.071 0.000 2.265 255 K HA 0.228 4.548 4.320 -0.000 0.000 0.267 255 K C -1.176 175.488 176.600 0.107 0.000 0.994 255 K CA -0.507 55.819 56.287 0.064 0.000 0.860 255 K CB 1.294 33.829 32.500 0.058 0.000 1.099 255 K HN 0.257 nan 8.250 nan 0.000 0.448 256 V N 5.574 125.533 119.914 0.075 0.000 2.383 256 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 256 V C 0.092 176.271 176.094 0.142 0.000 1.036 256 V CA -0.608 61.767 62.300 0.126 0.000 0.889 256 V CB 0.956 32.783 31.823 0.006 0.000 0.985 256 V HN 0.783 nan 8.190 nan 0.000 0.459 257 R N 2.905 123.524 120.500 0.198 0.000 2.668 257 R HA 0.845 5.185 4.340 -0.000 0.000 0.279 257 R C -0.441 175.959 176.300 0.166 0.000 0.976 257 R CA -0.546 55.633 56.100 0.132 0.000 0.978 257 R CB 2.047 32.390 30.300 0.071 0.000 1.133 257 R HN 0.770 nan 8.270 nan 0.000 0.484 258 A N 0.469 123.285 122.820 -0.006 0.000 2.337 258 A HA 0.330 4.650 4.320 -0.000 0.000 0.329 258 A C 0.606 177.967 177.584 -0.372 0.000 1.146 258 A CA -0.679 51.217 52.037 -0.235 0.000 0.800 258 A CB 1.377 20.064 19.000 -0.521 0.000 1.220 258 A HN 0.833 nan 8.150 nan 0.000 0.472 259 S N 0.653 116.072 115.700 -0.468 0.000 2.548 259 S HA 0.291 4.761 4.470 -0.000 0.000 0.215 259 S C 0.291 174.923 174.600 0.054 0.000 0.976 259 S CA 0.281 58.237 58.200 -0.405 0.000 0.908 259 S CB -0.673 61.992 63.200 -0.892 0.000 0.781 259 S HN 0.988 nan 8.310 nan 0.000 0.519 260 F N 0.000 119.970 119.950 0.033 0.000 2.286 260 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 260 F CA 0.000 58.059 58.000 0.099 0.000 1.383 260 F CB 0.000 38.950 39.000 -0.084 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574