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 2guo_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.620 174.900 -0.467 0.000 0.946 1 G CA 0.000 44.923 45.100 -0.294 0.000 0.502 2 S N 1.361 116.812 115.700 -0.416 0.000 2.576 2 S HA 0.683 5.154 4.470 0.002 0.000 0.276 2 S C -0.038 174.216 174.600 -0.577 0.000 1.339 2 S CA -0.230 57.750 58.200 -0.366 0.000 1.039 2 S CB 0.548 63.624 63.200 -0.206 0.000 0.902 2 S HN 0.561 nan 8.310 nan 0.000 0.516 3 H N 0.610 119.586 119.070 -0.156 0.000 2.980 3 H HA 0.561 5.118 4.556 0.002 0.000 0.367 3 H C -0.825 174.465 175.328 -0.064 0.000 1.206 3 H CA -0.585 55.382 56.048 -0.135 0.000 1.126 3 H CB 1.750 31.360 29.762 -0.253 0.000 1.838 3 H HN 0.741 nan 8.280 nan 0.000 0.552 4 S N 1.209 117.005 115.700 0.160 0.000 2.546 4 S HA 0.632 5.103 4.470 0.002 0.000 0.274 4 S C -0.751 173.974 174.600 0.209 0.000 1.121 4 S CA -0.923 57.382 58.200 0.175 0.000 0.887 4 S CB 2.565 65.883 63.200 0.196 0.000 1.094 4 S HN 0.595 nan 8.310 nan 0.000 0.474 5 M N 2.702 122.439 119.600 0.229 0.000 2.259 5 M HA 0.597 5.078 4.480 0.002 0.000 0.304 5 M C -1.494 174.960 176.300 0.258 0.000 1.019 5 M CA -0.352 55.107 55.300 0.265 0.000 0.922 5 M CB 1.574 34.347 32.600 0.288 0.000 1.600 5 M HN 0.893 nan 8.290 nan 0.000 0.433 6 R N 3.547 124.161 120.500 0.190 0.000 2.621 6 R HA 0.474 4.815 4.340 0.002 0.000 0.284 6 R C -2.025 174.092 176.300 -0.304 0.000 0.998 6 R CA -0.712 55.389 56.100 0.001 0.000 0.895 6 R CB 2.138 32.373 30.300 -0.108 0.000 1.195 6 R HN 0.624 nan 8.270 nan 0.000 0.450 7 Y N 1.616 121.701 120.300 -0.359 0.000 2.360 7 Y HA 0.471 5.022 4.550 0.002 0.000 0.337 7 Y C -0.412 174.953 175.900 -0.892 0.000 1.039 7 Y CA -0.495 57.260 58.100 -0.574 0.000 1.109 7 Y CB 1.363 39.433 38.460 -0.650 0.000 1.201 7 Y HN 0.385 nan 8.280 nan 0.000 0.458 8 F N 3.117 122.787 119.950 -0.468 0.000 2.540 8 F HA 0.619 5.147 4.527 0.002 0.000 0.317 8 F C -1.130 174.332 175.800 -0.563 0.000 1.104 8 F CA -1.130 56.687 58.000 -0.305 0.000 0.913 8 F CB 1.326 40.242 39.000 -0.141 0.000 1.170 8 F HN 0.213 nan 8.300 nan 0.000 0.450 9 F N 0.393 120.451 119.950 0.180 0.000 2.569 9 F HA 0.654 5.181 4.527 0.001 0.000 0.312 9 F C -0.290 175.597 175.800 0.146 0.000 1.109 9 F CA -0.805 57.264 58.000 0.116 0.000 0.919 9 F CB 2.617 41.813 39.000 0.327 0.000 1.211 9 F HN 0.211 nan 8.300 nan 0.000 0.446 10 T N 1.533 116.189 114.554 0.169 0.000 2.928 10 T HA 0.529 4.880 4.350 0.002 0.000 0.296 10 T C -0.940 173.879 174.700 0.198 0.000 1.000 10 T CA -0.780 61.401 62.100 0.135 0.000 0.989 10 T CB 1.650 70.540 68.868 0.037 0.000 1.005 10 T HN 0.457 nan 8.240 nan 0.000 0.442 11 S N 1.924 117.771 115.700 0.244 0.000 2.500 11 S HA 0.744 5.215 4.470 0.002 0.000 0.301 11 S C -0.671 174.025 174.600 0.161 0.000 1.092 11 S CA -0.672 57.708 58.200 0.299 0.000 1.030 11 S CB 1.507 64.959 63.200 0.421 0.000 1.031 11 S HN 0.513 nan 8.310 nan 0.000 0.483 12 V N 3.183 123.187 119.914 0.150 0.000 2.483 12 V HA 0.478 4.599 4.120 0.002 0.000 0.297 12 V C 0.137 176.293 176.094 0.103 0.000 1.027 12 V CA -0.878 61.481 62.300 0.099 0.000 0.855 12 V CB 1.828 33.686 31.823 0.058 0.000 0.995 12 V HN 0.972 nan 8.190 nan 0.000 0.424 13 S N 5.233 120.996 115.700 0.105 0.000 2.580 13 S HA 0.596 5.067 4.470 0.002 0.000 0.274 13 S C -0.035 174.603 174.600 0.065 0.000 1.329 13 S CA -0.737 57.523 58.200 0.100 0.000 1.036 13 S CB 0.684 63.963 63.200 0.132 0.000 0.919 13 S HN 0.851 nan 8.310 nan 0.000 0.515 14 R N 0.616 121.151 120.500 0.058 0.000 2.487 14 R HA 0.383 4.725 4.340 0.002 0.000 0.288 14 R C -3.288 173.034 176.300 0.036 0.000 1.394 14 R CA -1.979 54.143 56.100 0.037 0.000 1.155 14 R CB 0.226 30.545 30.300 0.032 0.000 1.156 14 R HN 0.321 nan 8.270 nan 0.000 0.553 15 P HA -0.099 nan 4.420 nan 0.000 0.249 15 P C 0.857 178.173 177.300 0.025 0.000 1.140 15 P CA 1.784 64.904 63.100 0.034 0.000 0.803 15 P CB 0.257 31.972 31.700 0.026 0.000 0.745 16 G N 3.465 112.281 108.800 0.027 0.000 2.198 16 G HA2 -0.324 3.637 3.960 0.002 0.000 0.260 16 G HA3 -0.324 3.637 3.960 0.002 0.000 0.260 16 G C 0.604 175.515 174.900 0.019 0.000 1.025 16 G CA -0.064 45.049 45.100 0.022 0.000 0.769 16 G HN 0.585 nan 8.290 nan 0.000 0.507 17 R N -0.873 119.640 120.500 0.022 0.000 2.592 17 R HA 0.497 4.838 4.340 0.002 0.000 0.439 17 R C 1.194 177.510 176.300 0.026 0.000 0.995 17 R CA 0.498 56.610 56.100 0.021 0.000 1.141 17 R CB 0.734 31.045 30.300 0.018 0.000 1.495 17 R HN 1.544 nan 8.270 nan 0.000 0.579 18 G N 1.082 109.899 108.800 0.029 0.000 2.512 18 G HA2 -0.236 3.725 3.960 0.002 0.000 0.210 18 G HA3 -0.236 3.725 3.960 0.002 0.000 0.210 18 G C -0.844 174.081 174.900 0.043 0.000 1.295 18 G CA -0.859 44.260 45.100 0.033 0.000 0.934 18 G HN 0.222 nan 8.290 nan 0.000 0.554 19 E N 1.562 121.792 120.200 0.049 0.000 2.371 19 E HA 0.477 4.828 4.350 0.002 0.000 0.257 19 E C -2.091 174.557 176.600 0.081 0.000 1.134 19 E CA -1.029 55.408 56.400 0.062 0.000 0.919 19 E CB 0.409 30.147 29.700 0.063 0.000 1.025 19 E HN 0.391 nan 8.360 nan 0.000 0.438 20 P HA 0.026 nan 4.420 nan 0.000 0.270 20 P C -0.818 176.579 177.300 0.161 0.000 1.223 20 P CA -0.213 62.964 63.100 0.128 0.000 0.785 20 P CB 0.507 32.302 31.700 0.158 0.000 0.923 21 R N 2.115 122.709 120.500 0.156 0.000 2.340 21 R HA 0.477 4.818 4.340 0.002 0.000 0.300 21 R C -1.506 174.956 176.300 0.270 0.000 1.069 21 R CA -0.130 56.070 56.100 0.167 0.000 0.984 21 R CB -0.560 29.798 30.300 0.096 0.000 1.003 21 R HN 0.412 nan 8.270 nan 0.000 0.459 22 F N 5.600 125.640 119.950 0.151 0.000 2.518 22 F HA 0.612 5.140 4.527 0.002 0.000 0.323 22 F C -1.420 174.519 175.800 0.231 0.000 1.129 22 F CA -0.962 57.172 58.000 0.222 0.000 0.920 22 F CB 1.135 40.297 39.000 0.270 0.000 1.160 22 F HN 0.454 nan 8.300 nan 0.000 0.440 23 I N 5.230 125.483 120.570 -0.528 0.000 2.582 23 I HA 0.728 4.899 4.170 0.002 0.000 0.292 23 I C -0.962 174.810 176.117 -0.575 0.000 1.066 23 I CA -0.819 60.246 61.300 -0.392 0.000 1.053 23 I CB 2.134 40.036 38.000 -0.162 0.000 1.241 23 I HN 0.779 nan 8.210 nan 0.000 0.421 24 A N 5.715 128.315 122.820 -0.366 0.000 2.371 24 A HA 0.927 5.248 4.320 0.002 0.000 0.311 24 A C -0.969 176.492 177.584 -0.205 0.000 1.068 24 A CA -0.616 51.214 52.037 -0.346 0.000 0.744 24 A CB 1.732 20.624 19.000 -0.179 0.000 1.239 24 A HN 0.659 nan 8.150 nan 0.000 0.435 25 V N -0.541 119.241 119.914 -0.221 0.000 2.841 25 V HA 0.982 5.104 4.120 0.002 0.000 0.310 25 V C 0.038 176.076 176.094 -0.093 0.000 1.090 25 V CA -0.104 62.120 62.300 -0.125 0.000 0.930 25 V CB 1.456 33.258 31.823 -0.035 0.000 1.014 25 V HN 1.523 nan 8.190 nan 0.000 0.425 26 G N 1.895 110.492 108.800 -0.339 0.000 2.452 26 G HA2 0.730 4.691 3.960 0.002 0.000 0.324 26 G HA3 0.730 4.691 3.960 0.002 0.000 0.324 26 G C -2.006 172.686 174.900 -0.348 0.000 1.214 26 G CA -0.685 44.046 45.100 -0.614 0.000 0.947 26 G HN 0.690 nan 8.290 nan 0.000 0.478 27 Y N -0.018 120.351 120.300 0.114 0.000 2.512 27 Y HA 0.500 5.051 4.550 0.002 0.000 0.348 27 Y C -0.172 176.029 175.900 0.502 0.000 0.990 27 Y CA -0.802 57.547 58.100 0.414 0.000 1.033 27 Y CB 2.875 41.542 38.460 0.344 0.000 1.259 27 Y HN 0.373 nan 8.280 nan 0.000 0.461 28 V N 4.232 124.505 119.914 0.598 0.000 2.347 28 V HA 0.289 4.410 4.120 0.002 0.000 0.280 28 V C -0.285 176.037 176.094 0.380 0.000 1.021 28 V CA -0.668 61.843 62.300 0.351 0.000 0.847 28 V CB 0.590 32.494 31.823 0.135 0.000 0.990 28 V HN 0.979 nan 8.190 nan 0.000 0.444 29 D N 3.442 124.035 120.400 0.322 0.000 3.845 29 D HA -0.239 4.402 4.640 0.002 0.000 0.144 29 D C 0.506 177.009 176.300 0.338 0.000 0.889 29 D CA 1.733 55.902 54.000 0.282 0.000 1.096 29 D CB -0.359 40.611 40.800 0.282 0.000 0.515 29 D HN 0.679 nan 8.370 nan 0.000 0.525 30 D N 0.665 121.304 120.400 0.399 0.000 2.501 30 D HA 0.184 4.825 4.640 0.002 0.000 0.226 30 D C -0.423 176.328 176.300 0.751 0.000 1.198 30 D CA 0.337 54.616 54.000 0.465 0.000 0.830 30 D CB 0.403 41.322 40.800 0.198 0.000 1.014 30 D HN 0.044 nan 8.370 nan 0.000 0.496 31 T N 0.936 115.913 114.554 0.705 0.000 2.833 31 T HA 0.158 4.509 4.350 0.002 0.000 0.297 31 T C 0.009 174.889 174.700 0.300 0.000 1.015 31 T CA -0.510 61.897 62.100 0.511 0.000 0.963 31 T CB 2.482 71.633 68.868 0.472 0.000 0.955 31 T HN -0.035 nan 8.240 nan 0.000 0.449 32 Q N 2.383 122.093 119.800 -0.150 0.000 2.364 32 Q HA 0.254 4.595 4.340 0.002 0.000 0.267 32 Q C -0.101 175.802 176.000 -0.161 0.000 0.999 32 Q CA 0.108 55.518 55.803 -0.654 0.000 0.886 32 Q CB 0.347 28.588 28.738 -0.827 0.000 1.243 32 Q HN 0.824 nan 8.270 nan 0.000 0.415 33 F N 1.799 121.546 119.950 -0.339 0.000 2.856 33 F HA 0.295 4.823 4.527 0.002 0.000 0.338 33 F C -0.550 175.112 175.800 -0.229 0.000 1.005 33 F CA -0.377 57.401 58.000 -0.370 0.000 1.155 33 F CB 0.290 38.981 39.000 -0.515 0.000 1.010 33 F HN 0.187 nan 8.300 nan 0.000 0.587 34 V N 0.657 120.136 119.914 -0.726 0.000 3.130 34 V HA 0.893 5.014 4.120 0.002 0.000 0.310 34 V C -0.884 175.055 176.094 -0.259 0.000 1.158 34 V CA -1.182 60.906 62.300 -0.352 0.000 1.029 34 V CB 1.868 33.531 31.823 -0.266 0.000 1.057 34 V HN 0.566 nan 8.190 nan 0.000 0.436 35 R N 1.236 121.684 120.500 -0.086 0.000 2.739 35 R HA 0.861 5.202 4.340 0.002 0.000 0.271 35 R C -2.010 174.353 176.300 0.105 0.000 1.010 35 R CA -0.634 55.440 56.100 -0.044 0.000 0.897 35 R CB 1.972 32.219 30.300 -0.089 0.000 1.236 35 R HN 0.863 nan 8.270 nan 0.000 0.466 36 F N 1.129 121.049 119.950 -0.050 0.000 2.581 36 F HA 0.499 5.027 4.527 0.002 0.000 0.311 36 F C -1.802 173.994 175.800 -0.007 0.000 1.113 36 F CA -0.575 57.437 58.000 0.019 0.000 0.935 36 F CB 2.472 41.543 39.000 0.118 0.000 1.232 36 F HN 0.782 nan 8.300 nan 0.000 0.445 37 D N 2.194 122.248 120.400 -0.577 0.000 2.863 37 D HA 0.231 4.872 4.640 0.002 0.000 0.245 37 D C 0.307 176.291 176.300 -0.528 0.000 1.211 37 D CA -0.122 53.677 54.000 -0.335 0.000 0.888 37 D CB 2.210 42.884 40.800 -0.210 0.000 1.483 37 D HN 0.469 nan 8.370 nan 0.000 0.533 38 S N 2.331 117.982 115.700 -0.081 0.000 2.447 38 S HA -0.122 4.349 4.470 0.002 0.000 0.233 38 S C 0.849 175.444 174.600 -0.009 0.000 1.006 38 S CA 0.759 59.006 58.200 0.079 0.000 0.957 38 S CB 0.031 63.435 63.200 0.339 0.000 0.773 38 S HN 0.423 nan 8.310 nan 0.000 0.507 39 D N 1.745 122.119 120.400 -0.043 0.000 2.339 39 D HA 0.466 5.107 4.640 0.002 0.000 0.217 39 D C 0.767 177.023 176.300 -0.074 0.000 1.050 39 D CA 0.395 54.375 54.000 -0.034 0.000 0.856 39 D CB 0.288 41.080 40.800 -0.012 0.000 0.922 39 D HN 0.585 nan 8.370 nan 0.000 0.518 40 A N 0.276 123.011 122.820 -0.141 0.000 2.313 40 A HA 0.563 4.884 4.320 0.002 0.000 0.261 40 A C 1.511 179.027 177.584 -0.112 0.000 1.090 40 A CA 0.273 52.226 52.037 -0.140 0.000 0.807 40 A CB 0.620 19.503 19.000 -0.195 0.000 1.055 40 A HN 0.136 nan 8.150 nan 0.000 0.492 41 A N 0.401 123.171 122.820 -0.083 0.000 1.968 41 A HA 0.020 4.341 4.320 0.002 0.000 0.217 41 A C 2.322 179.877 177.584 -0.049 0.000 1.169 41 A CA 1.979 53.983 52.037 -0.054 0.000 0.638 41 A CB -0.915 18.060 19.000 -0.042 0.000 0.812 41 A HN 1.615 nan 8.150 nan 0.000 0.446 42 S N -1.598 114.061 115.700 -0.069 0.000 2.453 42 S HA -0.116 4.356 4.470 0.002 0.000 0.231 42 S C 0.796 175.395 174.600 -0.003 0.000 1.005 42 S CA 1.007 59.181 58.200 -0.043 0.000 0.949 42 S CB -0.257 62.906 63.200 -0.061 0.000 0.774 42 S HN 0.503 nan 8.310 nan 0.000 0.510 43 Q N 0.437 120.220 119.800 -0.028 0.000 2.457 43 Q HA -0.129 4.212 4.340 0.002 0.000 0.283 43 Q C -0.743 175.460 176.000 0.338 0.000 1.234 43 Q CA 0.938 56.809 55.803 0.113 0.000 0.877 43 Q CB -1.275 27.552 28.738 0.148 0.000 1.250 43 Q HN 0.609 nan 8.270 nan 0.000 0.481 44 R N -0.214 120.441 120.500 0.259 0.000 2.744 44 R HA 0.511 4.852 4.340 0.002 0.000 0.279 44 R C 0.123 176.687 176.300 0.441 0.000 0.977 44 R CA -1.283 55.007 56.100 0.315 0.000 0.906 44 R CB 1.016 31.391 30.300 0.125 0.000 1.197 44 R HN 0.211 nan 8.270 nan 0.000 0.463 45 M N 1.844 121.721 119.600 0.463 0.000 2.238 45 M HA 0.091 4.572 4.480 0.002 0.000 0.350 45 M C -0.439 176.037 176.300 0.293 0.000 1.321 45 M CA 1.156 56.719 55.300 0.439 0.000 1.097 45 M CB 0.369 33.200 32.600 0.386 0.000 1.713 45 M HN 0.340 nan 8.290 nan 0.000 0.455 46 E N 6.424 126.710 120.200 0.143 0.000 2.227 46 E HA 0.514 4.865 4.350 0.002 0.000 0.268 46 E C -2.558 173.987 176.600 -0.092 0.000 0.907 46 E CA -2.177 54.145 56.400 -0.130 0.000 0.786 46 E CB 1.276 30.900 29.700 -0.127 0.000 1.191 46 E HN 0.474 nan 8.360 nan 0.000 0.411 47 P HA 0.141 nan 4.420 nan 0.000 0.275 47 P C -0.214 177.007 177.300 -0.130 0.000 1.227 47 P CA -0.304 62.747 63.100 -0.082 0.000 0.781 47 P CB 0.871 32.456 31.700 -0.192 0.000 0.906 48 R N 0.824 121.237 120.500 -0.145 0.000 2.590 48 R HA 0.524 4.865 4.340 0.002 0.000 0.410 48 R C -0.115 176.053 176.300 -0.222 0.000 1.010 48 R CA -0.319 55.674 56.100 -0.178 0.000 1.155 48 R CB 0.679 30.866 30.300 -0.189 0.000 1.455 48 R HN 0.551 nan 8.270 nan 0.000 0.567 49 A N 1.208 123.830 122.820 -0.331 0.000 2.486 49 A HA 0.600 4.921 4.320 0.002 0.000 0.300 49 A C -2.171 175.101 177.584 -0.520 0.000 1.048 49 A CA -1.180 50.550 52.037 -0.511 0.000 0.696 49 A CB 1.933 20.330 19.000 -1.005 0.000 1.278 49 A HN -0.180 nan 8.150 nan 0.000 0.405 50 P HA -0.105 nan 4.420 nan 0.000 0.220 50 P C 1.060 178.306 177.300 -0.088 0.000 1.148 50 P CA 1.209 64.224 63.100 -0.143 0.000 0.803 50 P CB -0.083 31.610 31.700 -0.012 0.000 0.782 51 W N -1.294 120.027 121.300 0.034 0.000 3.180 51 W HA 0.256 4.918 4.660 0.003 0.000 0.254 51 W C 0.981 177.525 176.519 0.042 0.000 1.318 51 W CA -0.375 56.989 57.345 0.032 0.000 1.608 51 W CB -0.995 28.472 29.460 0.011 0.000 1.124 51 W HN -0.141 nan 8.180 nan 0.000 0.694 52 I N 1.453 121.873 120.570 -0.251 0.000 3.645 52 I HA 0.017 4.188 4.170 0.002 0.000 0.300 52 I C 2.151 178.372 176.117 0.173 0.000 1.260 52 I CA 0.851 62.105 61.300 -0.077 0.000 1.365 52 I CB -0.128 37.746 38.000 -0.210 0.000 1.077 52 I HN -0.169 nan 8.210 nan 0.000 0.439 53 E N 0.480 120.750 120.200 0.115 0.000 2.160 53 E HA -0.297 4.054 4.350 0.002 0.000 0.195 53 E C 1.899 178.631 176.600 0.220 0.000 0.991 53 E CA 1.409 57.907 56.400 0.163 0.000 0.810 53 E CB -0.180 29.539 29.700 0.031 0.000 0.742 53 E HN 0.683 nan 8.360 nan 0.000 0.466 54 Q N 1.042 120.946 119.800 0.173 0.000 2.368 54 Q HA -0.104 4.237 4.340 0.002 0.000 0.210 54 Q C 0.206 176.312 176.000 0.176 0.000 0.982 54 Q CA 0.711 56.610 55.803 0.160 0.000 0.884 54 Q CB -0.113 28.707 28.738 0.136 0.000 0.933 54 Q HN 0.073 nan 8.270 nan 0.000 0.460 55 E N 1.617 121.918 120.200 0.169 0.000 2.415 55 E HA 0.182 4.534 4.350 0.002 0.000 0.262 55 E C 0.214 176.970 176.600 0.261 0.000 1.038 55 E CA 0.593 57.017 56.400 0.040 0.000 0.921 55 E CB 0.652 29.999 29.700 -0.588 0.000 0.950 55 E HN 0.363 nan 8.360 nan 0.000 0.438 56 G N 1.935 110.863 108.800 0.214 0.000 2.557 56 G HA2 0.221 4.182 3.960 0.002 0.000 0.292 56 G HA3 0.221 4.182 3.960 0.002 0.000 0.292 56 G C -1.524 173.594 174.900 0.364 0.000 1.237 56 G CA -0.957 44.306 45.100 0.271 0.000 0.978 56 G HN 0.287 nan 8.290 nan 0.000 0.498 57 P HA -0.127 nan 4.420 nan 0.000 0.216 57 P C 1.098 178.550 177.300 0.253 0.000 1.150 57 P CA 1.281 64.564 63.100 0.305 0.000 0.843 57 P CB 0.294 32.112 31.700 0.197 0.000 0.787 58 E N -1.016 119.302 120.200 0.196 0.000 2.118 58 E HA -0.213 4.139 4.350 0.002 0.000 0.195 58 E C 2.136 178.810 176.600 0.123 0.000 0.992 58 E CA 1.081 57.570 56.400 0.148 0.000 0.804 58 E CB -1.197 28.588 29.700 0.141 0.000 0.741 58 E HN 0.353 nan 8.360 nan 0.000 0.458 59 Y N -0.579 119.717 120.300 -0.007 0.000 2.089 59 Y HA -0.258 4.293 4.550 0.002 0.000 0.282 59 Y C 1.726 177.478 175.900 -0.248 0.000 1.139 59 Y CA 1.793 59.776 58.100 -0.194 0.000 1.123 59 Y CB -0.406 37.844 38.460 -0.349 0.000 0.980 59 Y HN 0.071 nan 8.280 nan 0.000 0.493 60 W N 0.699 122.138 121.300 0.231 0.000 2.363 60 W HA -0.148 4.514 4.660 0.002 0.000 0.296 60 W C 2.102 178.629 176.519 0.013 0.000 1.212 60 W CA 1.052 58.465 57.345 0.114 0.000 1.260 60 W CB -0.449 29.114 29.460 0.172 0.000 1.131 60 W HN 0.086 nan 8.180 nan 0.000 0.530 61 D N -0.465 120.063 120.400 0.214 0.000 2.097 61 D HA -0.130 4.511 4.640 0.002 0.000 0.195 61 D C 2.426 178.734 176.300 0.012 0.000 0.989 61 D CA 1.878 55.944 54.000 0.111 0.000 0.827 61 D CB -1.097 39.761 40.800 0.097 0.000 0.966 61 D HN 0.177 nan 8.370 nan 0.000 0.456 62 G N 0.638 109.404 108.800 -0.055 0.000 2.402 62 G HA2 -0.223 3.739 3.960 0.002 0.000 0.216 62 G HA3 -0.223 3.739 3.960 0.002 0.000 0.216 62 G C 1.535 176.307 174.900 -0.212 0.000 1.162 62 G CA 0.467 45.488 45.100 -0.131 0.000 0.777 62 G HN 0.124 nan 8.290 nan 0.000 0.539 63 E N 0.455 120.464 120.200 -0.319 0.000 2.152 63 E HA -0.047 4.304 4.350 0.002 0.000 0.192 63 E C 2.766 179.271 176.600 -0.157 0.000 0.983 63 E CA 0.998 57.202 56.400 -0.326 0.000 0.818 63 E CB -0.691 28.714 29.700 -0.492 0.000 0.758 63 E HN 0.312 nan 8.360 nan 0.000 0.467 64 T N 1.254 115.778 114.554 -0.051 0.000 2.737 64 T HA -0.166 4.186 4.350 0.002 0.000 0.265 64 T C 1.943 176.569 174.700 -0.122 0.000 1.038 64 T CA 1.590 63.671 62.100 -0.032 0.000 1.144 64 T CB -0.112 68.811 68.868 0.091 0.000 0.866 64 T HN 0.213 nan 8.240 nan 0.000 0.434 65 R N 1.232 121.679 120.500 -0.088 0.000 2.091 65 R HA -0.098 4.244 4.340 0.002 0.000 0.238 65 R C 2.183 178.408 176.300 -0.125 0.000 1.136 65 R CA 1.609 57.653 56.100 -0.095 0.000 0.959 65 R CB -0.120 30.142 30.300 -0.063 0.000 0.856 65 R HN 0.250 nan 8.270 nan 0.000 0.437 66 K N -0.018 120.300 120.400 -0.135 0.000 2.057 66 K HA -0.084 4.237 4.320 0.002 0.000 0.207 66 K C 1.988 178.539 176.600 -0.082 0.000 1.049 66 K CA 1.391 57.618 56.287 -0.100 0.000 0.931 66 K CB -0.214 32.202 32.500 -0.140 0.000 0.714 66 K HN 0.048 nan 8.250 nan 0.000 0.440 67 V N 1.335 121.113 119.914 -0.226 0.000 2.453 67 V HA -0.226 3.895 4.120 0.002 0.000 0.247 67 V C 1.653 177.507 176.094 -0.400 0.000 1.048 67 V CA 1.710 63.842 62.300 -0.280 0.000 1.049 67 V CB -0.136 31.497 31.823 -0.316 0.000 0.672 67 V HN 0.251 nan 8.190 nan 0.000 0.457 68 K N -0.040 120.100 120.400 -0.433 0.000 2.097 68 K HA -0.048 4.273 4.320 0.002 0.000 0.205 68 K C 2.231 178.659 176.600 -0.288 0.000 1.050 68 K CA 1.313 57.374 56.287 -0.377 0.000 0.938 68 K CB -0.365 31.994 32.500 -0.234 0.000 0.718 68 K HN 0.549 nan 8.250 nan 0.000 0.442 69 A N 1.017 123.717 122.820 -0.200 0.000 1.877 69 A HA -0.195 4.126 4.320 0.002 0.000 0.216 69 A C 1.692 179.131 177.584 -0.243 0.000 1.186 69 A CA 1.560 53.489 52.037 -0.178 0.000 0.620 69 A CB -0.747 18.171 19.000 -0.137 0.000 0.822 69 A HN 0.263 nan 8.150 nan 0.000 0.443 70 H N -0.542 118.282 119.070 -0.409 0.000 2.319 70 H HA -0.109 4.448 4.556 0.002 0.000 0.299 70 H C 2.645 177.529 175.328 -0.740 0.000 1.092 70 H CA 1.771 57.489 56.048 -0.551 0.000 1.302 70 H CB -0.345 29.078 29.762 -0.564 0.000 1.373 70 H HN 0.508 nan 8.280 nan 0.000 0.497 71 S N -0.253 114.903 115.700 -0.907 0.000 2.359 71 S HA -0.224 4.247 4.470 0.002 0.000 0.224 71 S C 2.054 176.389 174.600 -0.441 0.000 1.035 71 S CA 1.377 58.864 58.200 -1.187 0.000 1.018 71 S CB -0.059 62.461 63.200 -1.135 0.000 0.876 71 S HN 0.393 nan 8.310 nan 0.000 0.448 72 Q N 0.273 119.891 119.800 -0.303 0.000 2.084 72 Q HA -0.062 4.279 4.340 0.002 0.000 0.202 72 Q C 2.411 178.352 176.000 -0.099 0.000 0.978 72 Q CA 1.759 57.470 55.803 -0.154 0.000 0.844 72 Q CB -1.352 27.310 28.738 -0.127 0.000 0.898 72 Q HN 0.569 nan 8.270 nan 0.000 0.426 73 T N 0.443 114.917 114.554 -0.133 0.000 2.720 73 T HA -0.166 4.185 4.350 0.002 0.000 0.268 73 T C 1.648 176.416 174.700 0.114 0.000 1.037 73 T CA 1.423 63.494 62.100 -0.049 0.000 1.144 73 T CB -0.310 68.483 68.868 -0.126 0.000 0.864 73 T HN 0.484 nan 8.240 nan 0.000 0.444 74 H N 0.261 119.328 119.070 -0.004 0.000 2.389 74 H HA 0.085 4.642 4.556 0.002 0.000 0.299 74 H C 2.735 178.099 175.328 0.060 0.000 1.081 74 H CA 0.586 56.686 56.048 0.087 0.000 1.345 74 H CB 0.179 30.038 29.762 0.162 0.000 1.393 74 H HN 0.197 nan 8.280 nan 0.000 0.520 75 R N 0.241 120.829 120.500 0.145 0.000 2.081 75 R HA -0.116 4.225 4.340 0.002 0.000 0.235 75 R C 2.381 178.706 176.300 0.041 0.000 1.131 75 R CA 1.252 57.400 56.100 0.080 0.000 0.960 75 R CB -0.303 30.019 30.300 0.036 0.000 0.856 75 R HN 0.131 nan 8.270 nan 0.000 0.436 76 V N 1.629 121.558 119.914 0.025 0.000 2.295 76 V HA -0.242 3.879 4.120 0.002 0.000 0.246 76 V C 1.627 177.700 176.094 -0.035 0.000 1.049 76 V CA 1.965 64.259 62.300 -0.009 0.000 1.024 76 V CB -0.483 31.331 31.823 -0.016 0.000 0.648 76 V HN 0.255 nan 8.190 nan 0.000 0.447 77 D N 0.159 120.560 120.400 0.001 0.000 2.133 77 D HA -0.194 4.447 4.640 0.002 0.000 0.195 77 D C 2.116 178.333 176.300 -0.138 0.000 0.997 77 D CA 1.325 55.290 54.000 -0.058 0.000 0.840 77 D CB -0.399 40.453 40.800 0.085 0.000 0.947 77 D HN 0.341 nan 8.370 nan 0.000 0.452 78 L N 0.464 121.658 121.223 -0.049 0.000 2.013 78 L HA -0.171 4.170 4.340 0.002 0.000 0.212 78 L C 2.607 179.424 176.870 -0.089 0.000 1.073 78 L CA 1.725 56.542 54.840 -0.039 0.000 0.753 78 L CB -0.767 41.328 42.059 0.060 0.000 0.890 78 L HN 0.122 nan 8.230 nan 0.000 0.432 79 G N -1.341 107.412 108.800 -0.079 0.000 2.421 79 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 79 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 79 G C 1.554 176.347 174.900 -0.178 0.000 1.171 79 G CA 1.205 46.249 45.100 -0.093 0.000 0.775 79 G HN 0.306 nan 8.290 nan 0.000 0.543 80 T N 1.431 115.830 114.554 -0.258 0.000 2.720 80 T HA -0.073 4.278 4.350 0.002 0.000 0.268 80 T C 2.418 176.715 174.700 -0.672 0.000 1.037 80 T CA 1.050 62.872 62.100 -0.463 0.000 1.144 80 T CB -0.222 68.336 68.868 -0.517 0.000 0.864 80 T HN 0.142 nan 8.240 nan 0.000 0.444 81 L N 0.647 121.522 121.223 -0.581 0.000 2.093 81 L HA -0.030 4.311 4.340 0.002 0.000 0.208 81 L C 2.790 179.537 176.870 -0.205 0.000 1.085 81 L CA 1.172 55.681 54.840 -0.553 0.000 0.755 81 L CB -0.478 40.948 42.059 -1.056 0.000 0.904 81 L HN 0.211 nan 8.230 nan 0.000 0.435 82 R N 0.436 120.828 120.500 -0.180 0.000 2.105 82 R HA -0.146 4.196 4.340 0.002 0.000 0.239 82 R C 2.150 178.445 176.300 -0.008 0.000 1.135 82 R CA 1.651 57.713 56.100 -0.063 0.000 0.967 82 R CB -0.601 29.659 30.300 -0.067 0.000 0.861 82 R HN 0.304 nan 8.270 nan 0.000 0.442 83 G N -0.100 108.659 108.800 -0.067 0.000 2.414 83 G HA2 -0.235 3.726 3.960 0.002 0.000 0.215 83 G HA3 -0.235 3.726 3.960 0.002 0.000 0.215 83 G C 0.890 175.840 174.900 0.084 0.000 1.188 83 G CA 0.473 45.566 45.100 -0.010 0.000 0.783 83 G HN 0.291 nan 8.290 nan 0.000 0.537 84 Y N -0.117 120.121 120.300 -0.104 0.000 2.256 84 Y HA -0.051 4.500 4.550 0.002 0.000 0.288 84 Y C 2.082 177.806 175.900 -0.294 0.000 1.155 84 Y CA 0.139 58.107 58.100 -0.220 0.000 1.203 84 Y CB -0.754 37.514 38.460 -0.321 0.000 0.980 84 Y HN 0.333 nan 8.280 nan 0.000 0.530 85 Y N -0.453 119.924 120.300 0.128 0.000 2.458 85 Y HA 0.133 4.684 4.550 0.002 0.000 0.256 85 Y C 0.323 176.262 175.900 0.064 0.000 1.159 85 Y CA -0.472 57.691 58.100 0.104 0.000 1.261 85 Y CB -0.615 37.932 38.460 0.145 0.000 1.119 85 Y HN 0.084 nan 8.280 nan 0.000 0.524 86 N N 1.115 119.902 118.700 0.145 0.000 2.714 86 N HA -0.239 4.503 4.740 0.002 0.000 0.253 86 N C -0.773 174.798 175.510 0.102 0.000 1.024 86 N CA 0.480 53.587 53.050 0.095 0.000 0.726 86 N CB -1.012 37.519 38.487 0.074 0.000 0.908 86 N HN 0.484 nan 8.380 nan 0.000 0.542 87 Q N -0.015 119.842 119.800 0.096 0.000 2.214 87 Q HA 0.556 4.898 4.340 0.002 0.000 0.251 87 Q C 0.480 176.522 176.000 0.071 0.000 0.936 87 Q CA -0.688 55.162 55.803 0.079 0.000 0.894 87 Q CB 1.313 30.058 28.738 0.012 0.000 1.252 87 Q HN 0.449 nan 8.270 nan 0.000 0.448 88 S N 0.062 115.819 115.700 0.095 0.000 2.671 88 S HA 0.143 4.614 4.470 0.002 0.000 0.272 88 S C 0.569 175.230 174.600 0.102 0.000 1.174 88 S CA -0.578 57.671 58.200 0.082 0.000 1.004 88 S CB 0.924 64.167 63.200 0.072 0.000 1.077 88 S HN 0.747 nan 8.310 nan 0.000 0.553 89 E N -0.347 119.900 120.200 0.078 0.000 2.465 89 E HA 0.177 4.528 4.350 0.002 0.000 0.191 89 E C 1.636 178.280 176.600 0.073 0.000 1.053 89 E CA 0.180 56.629 56.400 0.082 0.000 0.869 89 E CB -0.208 29.526 29.700 0.056 0.000 0.977 89 E HN 0.738 nan 8.360 nan 0.000 0.483 90 A N 0.460 123.321 122.820 0.068 0.000 2.066 90 A HA 0.089 4.410 4.320 0.002 0.000 0.218 90 A C 1.233 178.831 177.584 0.023 0.000 1.157 90 A CA 1.098 53.160 52.037 0.042 0.000 0.670 90 A CB 0.034 19.055 19.000 0.035 0.000 0.804 90 A HN 0.209 nan 8.150 nan 0.000 0.453 91 G N -1.303 107.515 108.800 0.031 0.000 2.498 91 G HA2 0.455 4.416 3.960 0.002 0.000 0.312 91 G HA3 0.455 4.416 3.960 0.002 0.000 0.312 91 G C -0.471 174.342 174.900 -0.146 0.000 1.230 91 G CA 0.242 45.296 45.100 -0.077 0.000 0.968 91 G HN 0.260 nan 8.290 nan 0.000 0.481 92 S N -0.167 115.392 115.700 -0.235 0.000 2.562 92 S HA 0.521 4.993 4.470 0.002 0.000 0.275 92 S C -0.333 173.994 174.600 -0.455 0.000 1.281 92 S CA -0.623 57.464 58.200 -0.188 0.000 1.045 92 S CB 0.273 63.409 63.200 -0.106 0.000 0.962 92 S HN 0.555 nan 8.310 nan 0.000 0.503 93 H N 1.568 120.635 119.070 -0.004 0.000 2.834 93 H HA 0.493 5.050 4.556 0.002 0.000 0.369 93 H C -0.716 174.609 175.328 -0.005 0.000 1.174 93 H CA -0.676 55.347 56.048 -0.043 0.000 1.165 93 H CB 1.938 31.717 29.762 0.028 0.000 1.820 93 H HN 0.555 nan 8.280 nan 0.000 0.558 94 T N 1.996 116.587 114.554 0.062 0.000 2.841 94 T HA 0.369 4.720 4.350 0.002 0.000 0.285 94 T C -0.168 174.582 174.700 0.082 0.000 0.991 94 T CA -0.793 61.331 62.100 0.039 0.000 0.966 94 T CB 1.327 70.175 68.868 -0.033 0.000 0.962 94 T HN 0.449 nan 8.240 nan 0.000 0.438 95 V N 1.698 121.629 119.914 0.028 0.000 2.555 95 V HA 0.781 4.903 4.120 0.002 0.000 0.302 95 V C -0.856 175.090 176.094 -0.246 0.000 1.038 95 V CA -0.909 61.298 62.300 -0.154 0.000 0.887 95 V CB 1.680 33.311 31.823 -0.320 0.000 0.991 95 V HN 0.868 nan 8.190 nan 0.000 0.434 96 Q N 2.669 122.279 119.800 -0.317 0.000 2.372 96 Q HA 0.681 5.022 4.340 0.002 0.000 0.273 96 Q C -1.013 174.891 176.000 -0.161 0.000 1.078 96 Q CA -0.710 55.024 55.803 -0.114 0.000 0.806 96 Q CB 3.427 32.173 28.738 0.013 0.000 1.332 96 Q HN 0.870 nan 8.270 nan 0.000 0.435 97 R N 2.406 122.995 120.500 0.148 0.000 2.673 97 R HA 0.664 5.006 4.340 0.002 0.000 0.281 97 R C -1.692 174.815 176.300 0.346 0.000 0.991 97 R CA -0.538 55.737 56.100 0.292 0.000 0.896 97 R CB 1.703 32.300 30.300 0.494 0.000 1.201 97 R HN 0.640 nan 8.270 nan 0.000 0.457 98 M N 4.905 124.649 119.600 0.239 0.000 2.433 98 M HA 0.382 4.863 4.480 0.002 0.000 0.290 98 M C -2.101 174.296 176.300 0.161 0.000 1.173 98 M CA -0.625 54.705 55.300 0.050 0.000 0.905 98 M CB 2.104 34.690 32.600 -0.023 0.000 1.692 98 M HN 0.768 nan 8.290 nan 0.000 0.462 99 Y N 1.103 121.479 120.300 0.127 0.000 2.638 99 Y HA 0.928 5.479 4.550 0.002 0.000 0.335 99 Y C -0.538 175.538 175.900 0.293 0.000 1.155 99 Y CA -0.356 57.883 58.100 0.232 0.000 1.046 99 Y CB 1.025 39.556 38.460 0.120 0.000 1.303 99 Y HN 0.972 nan 8.280 nan 0.000 0.460 100 G N -0.685 108.324 108.800 0.348 0.000 2.333 100 G HA2 0.472 4.434 3.960 0.002 0.000 0.288 100 G HA3 0.472 4.434 3.960 0.002 0.000 0.288 100 G C -1.607 172.965 174.900 -0.546 0.000 1.286 100 G CA -0.407 44.774 45.100 0.136 0.000 0.865 100 G HN 1.705 nan 8.290 nan 0.000 0.506 101 c N -1.016 117.427 118.600 -0.263 0.000 2.994 101 c HA 0.897 5.468 4.570 0.002 0.000 0.305 101 c C -1.379 172.683 174.090 -0.047 0.000 1.251 101 c CA -1.188 55.017 56.329 -0.207 0.000 1.478 101 c CB 1.661 44.218 42.510 0.079 0.000 1.922 101 c HN 0.733 nan 8.230 nan 0.000 0.472 102 D N 1.104 121.455 120.400 -0.081 0.000 2.248 102 D HA 0.653 5.295 4.640 0.002 0.000 0.246 102 D C -0.033 176.181 176.300 -0.143 0.000 1.027 102 D CA -0.098 53.877 54.000 -0.042 0.000 0.853 102 D CB 2.112 42.902 40.800 -0.018 0.000 1.243 102 D HN 0.905 nan 8.370 nan 0.000 0.462 103 V N -1.140 118.725 119.914 -0.083 0.000 2.919 103 V HA 0.985 5.106 4.120 0.002 0.000 0.316 103 V C 0.589 176.626 176.094 -0.096 0.000 1.077 103 V CA -0.675 61.575 62.300 -0.084 0.000 0.977 103 V CB 1.542 33.342 31.823 -0.039 0.000 1.039 103 V HN 0.487 nan 8.190 nan 0.000 0.441 104 G N 0.763 109.530 108.800 -0.055 0.000 2.543 104 G HA2 0.413 4.374 3.960 0.002 0.000 0.267 104 G HA3 0.413 4.374 3.960 0.002 0.000 0.267 104 G C 0.670 175.565 174.900 -0.008 0.000 1.406 104 G CA 0.126 45.199 45.100 -0.045 0.000 1.048 104 G HN 0.876 nan 8.290 nan 0.000 0.548 105 S N 0.210 115.929 115.700 0.031 0.000 2.481 105 S HA -0.070 4.401 4.470 0.002 0.000 0.231 105 S C 1.633 176.399 174.600 0.277 0.000 0.996 105 S CA 1.359 59.624 58.200 0.109 0.000 0.942 105 S CB -0.125 63.116 63.200 0.067 0.000 0.768 105 S HN 0.716 nan 8.310 nan 0.000 0.520 106 D N -1.158 119.374 120.400 0.219 0.000 2.328 106 D HA -0.042 4.599 4.640 0.002 0.000 0.226 106 D C -0.191 176.332 176.300 0.371 0.000 1.066 106 D CA -0.182 53.962 54.000 0.239 0.000 0.861 106 D CB -0.545 40.329 40.800 0.123 0.000 0.912 106 D HN 0.362 nan 8.370 nan 0.000 0.521 107 W N 0.726 122.043 121.300 0.028 0.000 3.834 107 W HA -0.247 4.413 4.660 0.000 0.000 0.320 107 W C -0.197 176.342 176.519 0.034 0.000 1.201 107 W CA -0.297 57.069 57.345 0.035 0.000 0.701 107 W CB -2.466 27.006 29.460 0.019 0.000 2.264 107 W HN 0.055 nan 8.180 nan 0.000 1.413 108 R N 0.178 120.802 120.500 0.207 0.000 2.598 108 R HA 0.488 4.829 4.340 0.002 0.000 0.279 108 R C 0.222 176.611 176.300 0.147 0.000 0.984 108 R CA -1.346 54.854 56.100 0.166 0.000 0.999 108 R CB 0.717 31.097 30.300 0.134 0.000 1.114 108 R HN -0.134 nan 8.270 nan 0.000 0.493 109 F N 2.253 122.221 119.950 0.030 0.000 2.579 109 F HA -0.171 4.357 4.527 0.001 0.000 0.397 109 F C 0.611 176.420 175.800 0.014 0.000 1.027 109 F CA 0.416 58.421 58.000 0.010 0.000 1.217 109 F CB 0.453 39.450 39.000 -0.005 0.000 0.986 109 F HN 0.431 nan 8.300 nan 0.000 0.551 110 L N 5.447 126.208 121.223 -0.770 0.000 2.519 110 L HA 0.435 4.776 4.340 0.002 0.000 0.194 110 L C 0.128 176.499 176.870 -0.832 0.000 1.072 110 L CA 0.839 55.334 54.840 -0.575 0.000 0.845 110 L CB -0.092 41.791 42.059 -0.293 0.000 1.138 110 L HN 0.646 nan 8.230 nan 0.000 0.487 111 R N -1.378 118.525 120.500 -0.994 0.000 2.668 111 R HA 0.607 4.948 4.340 0.002 0.000 0.272 111 R C -1.125 174.967 176.300 -0.348 0.000 1.019 111 R CA -0.216 55.582 56.100 -0.503 0.000 0.894 111 R CB 1.853 32.098 30.300 -0.092 0.000 1.228 111 R HN 0.241 nan 8.270 nan 0.000 0.460 112 G N 1.184 110.032 108.800 0.081 0.000 2.569 112 G HA2 0.701 4.662 3.960 0.002 0.000 0.300 112 G HA3 0.701 4.662 3.960 0.002 0.000 0.300 112 G C -1.742 173.213 174.900 0.090 0.000 1.269 112 G CA -0.515 44.605 45.100 0.032 0.000 0.959 112 G HN 0.483 nan 8.290 nan 0.000 0.478 113 Y N -1.648 118.810 120.300 0.263 0.000 2.544 113 Y HA 0.761 5.312 4.550 0.001 0.000 0.342 113 Y C -0.838 175.289 175.900 0.379 0.000 1.062 113 Y CA -1.457 56.798 58.100 0.258 0.000 1.023 113 Y CB 1.911 40.486 38.460 0.191 0.000 1.308 113 Y HN 0.784 nan 8.280 nan 0.000 0.457 114 H N 0.936 120.270 119.070 0.440 0.000 3.224 114 H HA 0.505 5.062 4.556 0.002 0.000 0.331 114 H C -1.702 173.931 175.328 0.509 0.000 1.002 114 H CA -0.282 56.052 56.048 0.477 0.000 1.473 114 H CB 1.215 31.189 29.762 0.353 0.000 1.830 114 H HN 0.842 nan 8.280 nan 0.000 0.485 115 Q N 3.283 123.398 119.800 0.525 0.000 2.421 115 Q HA 0.343 4.684 4.340 0.002 0.000 0.280 115 Q C -1.795 174.541 176.000 0.559 0.000 1.085 115 Q CA -1.088 55.033 55.803 0.530 0.000 0.807 115 Q CB 3.290 32.249 28.738 0.368 0.000 1.405 115 Q HN 0.544 nan 8.270 nan 0.000 0.419 116 Y N -0.012 120.546 120.300 0.429 0.000 2.524 116 Y HA 0.758 5.309 4.550 0.002 0.000 0.347 116 Y C -1.652 174.466 175.900 0.363 0.000 1.005 116 Y CA -0.583 57.761 58.100 0.407 0.000 1.025 116 Y CB 1.973 40.735 38.460 0.503 0.000 1.275 116 Y HN 0.727 nan 8.280 nan 0.000 0.460 117 A N 3.730 126.700 122.820 0.250 0.000 2.498 117 A HA 0.676 4.997 4.320 0.002 0.000 0.298 117 A C -2.626 175.082 177.584 0.207 0.000 1.075 117 A CA -0.578 51.631 52.037 0.287 0.000 0.714 117 A CB 1.298 20.395 19.000 0.162 0.000 1.299 117 A HN 0.656 nan 8.150 nan 0.000 0.407 118 Y N 1.150 121.515 120.300 0.109 0.000 2.361 118 Y HA 0.453 5.004 4.550 0.002 0.000 0.337 118 Y C -0.253 175.632 175.900 -0.025 0.000 0.965 118 Y CA -1.065 57.024 58.100 -0.018 0.000 1.091 118 Y CB 1.204 39.606 38.460 -0.097 0.000 1.182 118 Y HN 0.887 nan 8.280 nan 0.000 0.450 119 D N 4.510 124.674 120.400 -0.393 0.000 2.708 119 D HA -0.181 4.460 4.640 0.002 0.000 0.236 119 D C 1.175 177.379 176.300 -0.159 0.000 1.146 119 D CA 2.018 55.797 54.000 -0.367 0.000 0.662 119 D CB -1.134 39.314 40.800 -0.587 0.000 1.059 119 D HN 1.276 nan 8.370 nan 0.000 0.428 120 G N -0.563 108.196 108.800 -0.067 0.000 2.179 120 G HA2 -0.366 3.595 3.960 0.002 0.000 0.260 120 G HA3 -0.366 3.595 3.960 0.002 0.000 0.260 120 G C 0.328 175.239 174.900 0.018 0.000 0.977 120 G CA 0.742 45.829 45.100 -0.022 0.000 0.641 120 G HN 0.603 nan 8.290 nan 0.000 0.533 121 K N 0.809 121.236 120.400 0.045 0.000 2.270 121 K HA 0.440 4.761 4.320 0.002 0.000 0.255 121 K C -0.604 176.101 176.600 0.174 0.000 0.936 121 K CA -0.933 55.408 56.287 0.091 0.000 0.809 121 K CB 0.803 33.351 32.500 0.079 0.000 1.131 121 K HN -0.001 nan 8.250 nan 0.000 0.427 122 D N 2.988 123.491 120.400 0.171 0.000 2.752 122 D HA -0.161 4.481 4.640 0.002 0.000 0.225 122 D C -0.012 176.471 176.300 0.305 0.000 1.104 122 D CA 0.894 55.028 54.000 0.225 0.000 0.832 122 D CB 0.306 41.205 40.800 0.165 0.000 1.161 122 D HN 0.496 nan 8.370 nan 0.000 0.505 123 Y N 3.142 123.593 120.300 0.251 0.000 2.583 123 Y HA 0.385 4.937 4.550 0.002 0.000 0.270 123 Y C 0.263 176.260 175.900 0.161 0.000 1.113 123 Y CA 0.091 58.339 58.100 0.246 0.000 1.307 123 Y CB 0.634 39.322 38.460 0.380 0.000 1.369 123 Y HN 0.432 nan 8.280 nan 0.000 0.506 124 I N 0.782 121.470 120.570 0.196 0.000 2.752 124 I HA 0.648 4.819 4.170 0.002 0.000 0.295 124 I C -1.874 174.495 176.117 0.420 0.000 1.219 124 I CA -0.983 60.380 61.300 0.104 0.000 1.030 124 I CB 2.029 39.880 38.000 -0.247 0.000 1.259 124 I HN 0.184 nan 8.210 nan 0.000 0.423 125 A N 6.365 129.472 122.820 0.478 0.000 2.455 125 A HA 0.643 4.964 4.320 0.002 0.000 0.300 125 A C -1.741 176.172 177.584 0.548 0.000 1.040 125 A CA -0.513 51.840 52.037 0.528 0.000 0.697 125 A CB 1.658 20.864 19.000 0.343 0.000 1.265 125 A HN 0.616 nan 8.150 nan 0.000 0.407 126 L N 2.000 123.480 121.223 0.428 0.000 2.410 126 L HA 0.309 4.650 4.340 0.002 0.000 0.273 126 L C 0.494 177.381 176.870 0.028 0.000 1.152 126 L CA 0.525 55.326 54.840 -0.066 0.000 0.855 126 L CB 0.155 42.117 42.059 -0.162 0.000 1.129 126 L HN 0.705 nan 8.230 nan 0.000 0.463 127 K N 3.402 123.766 120.400 -0.061 0.000 2.138 127 K HA 0.049 4.370 4.320 0.002 0.000 0.251 127 K C 0.838 177.449 176.600 0.019 0.000 1.015 127 K CA -0.287 56.007 56.287 0.013 0.000 0.917 127 K CB 0.596 33.095 32.500 -0.002 0.000 1.021 127 K HN 0.664 nan 8.250 nan 0.000 0.485 128 E N 1.309 121.542 120.200 0.055 0.000 2.204 128 E HA -0.217 4.134 4.350 0.002 0.000 0.195 128 E C 0.904 177.542 176.600 0.063 0.000 0.990 128 E CA 1.592 58.038 56.400 0.077 0.000 0.821 128 E CB 0.111 29.855 29.700 0.073 0.000 0.750 128 E HN 0.580 nan 8.360 nan 0.000 0.477 129 D N 0.021 120.436 120.400 0.026 0.000 2.310 129 D HA -0.189 4.452 4.640 0.002 0.000 0.212 129 D C 1.182 177.475 176.300 -0.012 0.000 0.965 129 D CA 0.544 54.553 54.000 0.015 0.000 0.879 129 D CB -0.380 40.420 40.800 -0.001 0.000 0.921 129 D HN 0.356 nan 8.370 nan 0.000 0.510 130 L N -1.720 119.474 121.223 -0.048 0.000 4.291 130 L HA -0.280 4.061 4.340 0.002 0.000 0.413 130 L C 0.845 177.606 176.870 -0.182 0.000 1.162 130 L CA 0.670 55.445 54.840 -0.108 0.000 0.961 130 L CB -1.673 40.362 42.059 -0.040 0.000 2.095 130 L HN 0.236 nan 8.230 nan 0.000 0.838 131 R N -1.104 119.283 120.500 -0.189 0.000 2.544 131 R HA 0.257 4.598 4.340 0.002 0.000 0.303 131 R C 0.580 176.749 176.300 -0.218 0.000 0.939 131 R CA 0.743 56.744 56.100 -0.165 0.000 1.102 131 R CB 1.190 31.448 30.300 -0.069 0.000 1.440 131 R HN 0.432 nan 8.270 nan 0.000 0.532 132 S N -0.714 114.803 115.700 -0.305 0.000 2.661 132 S HA 0.617 5.088 4.470 0.002 0.000 0.285 132 S C -1.414 172.959 174.600 -0.378 0.000 1.138 132 S CA -0.925 57.133 58.200 -0.237 0.000 0.855 132 S CB 1.443 64.615 63.200 -0.046 0.000 1.136 132 S HN 0.212 nan 8.310 nan 0.000 0.484 133 W N 0.195 121.534 121.300 0.064 0.000 2.736 133 W HA 0.583 5.245 4.660 0.004 0.000 0.335 133 W C -0.605 175.936 176.519 0.036 0.000 1.059 133 W CA -0.578 56.808 57.345 0.069 0.000 1.226 133 W CB 2.174 31.670 29.460 0.061 0.000 1.416 133 W HN 0.567 nan 8.180 nan 0.000 0.505 134 T N 2.739 117.473 114.554 0.300 0.000 2.749 134 T HA 0.647 4.999 4.350 0.002 0.000 0.287 134 T C -0.442 174.327 174.700 0.115 0.000 0.970 134 T CA -0.383 61.817 62.100 0.167 0.000 0.980 134 T CB 0.730 69.685 68.868 0.145 0.000 0.924 134 T HN 0.483 nan 8.240 nan 0.000 0.456 135 A N 2.429 125.257 122.820 0.012 0.000 2.457 135 A HA 0.726 5.047 4.320 0.002 0.000 0.283 135 A C 0.241 177.767 177.584 -0.097 0.000 1.166 135 A CA -0.841 51.120 52.037 -0.127 0.000 0.740 135 A CB 0.767 19.616 19.000 -0.252 0.000 1.181 135 A HN 0.899 nan 8.150 nan 0.000 0.446 136 A N 3.085 125.867 122.820 -0.063 0.000 2.985 136 A HA 0.611 4.932 4.320 0.002 0.000 0.303 136 A C -0.388 177.195 177.584 -0.002 0.000 1.048 136 A CA 0.086 52.111 52.037 -0.020 0.000 1.016 136 A CB -0.277 18.735 19.000 0.020 0.000 1.118 136 A HN 0.885 nan 8.150 nan 0.000 0.529 137 D N -2.181 118.194 120.400 -0.041 0.000 2.596 137 D HA 0.320 4.961 4.640 0.002 0.000 0.262 137 D C 0.788 177.024 176.300 -0.107 0.000 1.210 137 D CA -0.704 53.292 54.000 -0.008 0.000 0.873 137 D CB 0.322 41.198 40.800 0.127 0.000 1.408 137 D HN -0.128 nan 8.370 nan 0.000 0.441 138 M N 0.337 119.873 119.600 -0.107 0.000 2.229 138 M HA 0.018 4.499 4.480 0.002 0.000 0.264 138 M C 1.955 178.076 176.300 -0.300 0.000 1.063 138 M CA 1.627 56.819 55.300 -0.180 0.000 1.114 138 M CB -1.279 31.236 32.600 -0.140 0.000 1.387 138 M HN 0.687 nan 8.290 nan 0.000 0.420 139 A N 0.557 123.182 122.820 -0.325 0.000 1.902 139 A HA 0.036 4.357 4.320 0.002 0.000 0.217 139 A C 2.444 179.791 177.584 -0.395 0.000 1.181 139 A CA 1.927 53.695 52.037 -0.447 0.000 0.623 139 A CB -0.808 17.875 19.000 -0.527 0.000 0.818 139 A HN 0.476 nan 8.150 nan 0.000 0.443 140 A N -1.196 121.361 122.820 -0.439 0.000 2.019 140 A HA -0.150 4.171 4.320 0.002 0.000 0.219 140 A C 2.067 179.244 177.584 -0.679 0.000 1.164 140 A CA 1.469 52.980 52.037 -0.876 0.000 0.644 140 A CB -0.387 17.996 19.000 -1.028 0.000 0.805 140 A HN 0.516 nan 8.150 nan 0.000 0.449 141 Q N -0.518 118.955 119.800 -0.545 0.000 2.167 141 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 141 Q C 2.111 177.528 176.000 -0.971 0.000 0.970 141 Q CA 1.894 57.315 55.803 -0.638 0.000 0.855 141 Q CB -0.774 27.704 28.738 -0.433 0.000 0.911 141 Q HN 0.675 nan 8.270 nan 0.000 0.438 142 T N 0.733 114.854 114.554 -0.722 0.000 2.708 142 T HA -0.110 4.241 4.350 0.002 0.000 0.266 142 T C 1.919 176.283 174.700 -0.560 0.000 1.037 142 T CA 1.821 63.556 62.100 -0.608 0.000 1.146 142 T CB -0.305 68.117 68.868 -0.744 0.000 0.865 142 T HN 0.317 nan 8.240 nan 0.000 0.435 143 T N 1.627 115.822 114.554 -0.599 0.000 2.746 143 T HA -0.094 4.257 4.350 0.002 0.000 0.267 143 T C 1.964 176.126 174.700 -0.897 0.000 1.039 143 T CA 1.368 63.026 62.100 -0.736 0.000 1.142 143 T CB -0.213 68.166 68.868 -0.815 0.000 0.866 143 T HN 0.420 nan 8.240 nan 0.000 0.444 144 K N 0.335 120.249 120.400 -0.810 0.000 2.044 144 K HA -0.218 4.103 4.320 0.002 0.000 0.210 144 K C 2.047 178.442 176.600 -0.341 0.000 1.049 144 K CA 1.800 57.706 56.287 -0.635 0.000 0.927 144 K CB -0.236 31.981 32.500 -0.471 0.000 0.713 144 K HN 0.602 nan 8.250 nan 0.000 0.443 145 H N -0.352 118.574 119.070 -0.240 0.000 2.353 145 H HA -0.064 4.493 4.556 0.002 0.000 0.300 145 H C 1.980 177.242 175.328 -0.110 0.000 1.090 145 H CA 1.508 57.469 56.048 -0.145 0.000 1.327 145 H CB 0.154 29.830 29.762 -0.143 0.000 1.383 145 H HN 0.189 nan 8.280 nan 0.000 0.508 146 K N -0.136 120.246 120.400 -0.029 0.000 2.103 146 K HA -0.133 4.188 4.320 0.002 0.000 0.204 146 K C 1.504 178.187 176.600 0.139 0.000 1.052 146 K CA 0.892 57.193 56.287 0.024 0.000 0.945 146 K CB 0.103 32.595 32.500 -0.013 0.000 0.722 146 K HN 0.326 nan 8.250 nan 0.000 0.443 147 W N 1.739 122.917 121.300 -0.203 0.000 2.576 147 W HA 0.032 4.693 4.660 0.001 0.000 0.270 147 W C 1.556 178.015 176.519 -0.101 0.000 1.255 147 W CA 0.288 57.503 57.345 -0.217 0.000 1.314 147 W CB -0.355 28.812 29.460 -0.488 0.000 1.101 147 W HN 0.164 nan 8.180 nan 0.000 0.595 148 E N 0.082 120.359 120.200 0.130 0.000 2.072 148 E HA -0.099 4.253 4.350 0.002 0.000 0.190 148 E C 2.328 178.841 176.600 -0.145 0.000 0.982 148 E CA 1.292 57.738 56.400 0.077 0.000 0.803 148 E CB -0.377 29.384 29.700 0.101 0.000 0.755 148 E HN 0.075 nan 8.360 nan 0.000 0.453 149 A N 1.329 124.094 122.820 -0.091 0.000 1.972 149 A HA -0.076 4.245 4.320 0.002 0.000 0.219 149 A C 2.224 179.708 177.584 -0.167 0.000 1.169 149 A CA 1.599 53.550 52.037 -0.144 0.000 0.635 149 A CB -0.341 18.637 19.000 -0.037 0.000 0.810 149 A HN 0.260 nan 8.150 nan 0.000 0.446 150 A N -2.119 120.664 122.820 -0.061 0.000 2.275 150 A HA 0.259 4.580 4.320 0.002 0.000 0.212 150 A C 0.590 178.227 177.584 0.089 0.000 1.201 150 A CA 0.339 52.395 52.037 0.032 0.000 0.843 150 A CB -0.558 18.465 19.000 0.038 0.000 0.873 150 A HN 0.611 nan 8.150 nan 0.000 0.492 151 H N -1.538 117.570 119.070 0.065 0.000 2.713 151 H HA -0.143 4.414 4.556 0.001 0.000 0.311 151 H C 1.183 176.531 175.328 0.033 0.000 1.175 151 H CA 0.578 56.662 56.048 0.060 0.000 1.143 151 H CB -2.028 27.750 29.762 0.026 0.000 1.434 151 H HN 0.311 nan 8.280 nan 0.000 0.418 152 V N -0.022 119.948 119.914 0.094 0.000 2.407 152 V HA -0.280 3.841 4.120 0.002 0.000 0.248 152 V C 2.670 178.802 176.094 0.065 0.000 1.055 152 V CA 2.098 64.386 62.300 -0.020 0.000 1.049 152 V CB -0.607 31.059 31.823 -0.262 0.000 0.662 152 V HN 0.711 nan 8.190 nan 0.000 0.455 153 A N -0.027 122.918 122.820 0.210 0.000 1.940 153 A HA -0.251 4.070 4.320 0.002 0.000 0.219 153 A C 2.115 179.669 177.584 -0.049 0.000 1.176 153 A CA 2.004 54.037 52.037 -0.006 0.000 0.631 153 A CB -0.458 18.452 19.000 -0.150 0.000 0.814 153 A HN 0.574 nan 8.150 nan 0.000 0.446 154 E N -0.116 120.092 120.200 0.013 0.000 2.150 154 E HA -0.165 4.186 4.350 0.002 0.000 0.193 154 E C 2.231 178.813 176.600 -0.031 0.000 0.985 154 E CA 1.378 57.774 56.400 -0.006 0.000 0.814 154 E CB -0.182 29.537 29.700 0.031 0.000 0.752 154 E HN 0.749 nan 8.360 nan 0.000 0.466 155 Q N -0.380 119.399 119.800 -0.036 0.000 2.083 155 Q HA -0.093 4.248 4.340 0.002 0.000 0.198 155 Q C 1.796 177.759 176.000 -0.061 0.000 0.969 155 Q CA 0.690 56.458 55.803 -0.058 0.000 0.838 155 Q CB 0.014 28.695 28.738 -0.094 0.000 0.900 155 Q HN 0.202 nan 8.270 nan 0.000 0.436 156 L N 0.705 121.871 121.223 -0.094 0.000 2.056 156 L HA -0.129 4.212 4.340 0.002 0.000 0.207 156 L C 2.362 179.225 176.870 -0.012 0.000 1.078 156 L CA 1.626 56.417 54.840 -0.082 0.000 0.749 156 L CB -0.829 41.127 42.059 -0.172 0.000 0.901 156 L HN 0.151 nan 8.230 nan 0.000 0.433 157 R N -0.423 120.040 120.500 -0.062 0.000 2.081 157 R HA -0.160 4.181 4.340 0.002 0.000 0.235 157 R C 2.154 178.386 176.300 -0.113 0.000 1.131 157 R CA 1.439 57.484 56.100 -0.092 0.000 0.960 157 R CB -0.128 30.110 30.300 -0.103 0.000 0.856 157 R HN 0.321 nan 8.270 nan 0.000 0.436 158 A N 0.058 122.837 122.820 -0.068 0.000 1.930 158 A HA -0.209 4.112 4.320 0.002 0.000 0.217 158 A C 1.981 179.547 177.584 -0.030 0.000 1.175 158 A CA 1.276 53.276 52.037 -0.062 0.000 0.627 158 A CB -0.810 18.171 19.000 -0.032 0.000 0.815 158 A HN 0.633 nan 8.150 nan 0.000 0.443 159 Y N 0.518 120.772 120.300 -0.077 0.000 2.114 159 Y HA -0.142 4.410 4.550 0.002 0.000 0.284 159 Y C 1.902 177.796 175.900 -0.011 0.000 1.143 159 Y CA 1.942 60.021 58.100 -0.036 0.000 1.135 159 Y CB -0.388 38.036 38.460 -0.061 0.000 0.980 159 Y HN 0.191 nan 8.280 nan 0.000 0.499 160 L N 0.112 121.235 121.223 -0.167 0.000 2.093 160 L HA -0.165 4.177 4.340 0.002 0.000 0.208 160 L C 2.202 178.907 176.870 -0.275 0.000 1.085 160 L CA 1.692 56.419 54.840 -0.189 0.000 0.755 160 L CB -0.479 41.597 42.059 0.029 0.000 0.904 160 L HN 0.272 nan 8.230 nan 0.000 0.435 161 E N -0.491 119.420 120.200 -0.482 0.000 2.435 161 E HA -0.016 4.335 4.350 0.002 0.000 0.195 161 E C 1.558 177.956 176.600 -0.338 0.000 1.029 161 E CA 0.548 56.493 56.400 -0.757 0.000 0.865 161 E CB 0.219 29.427 29.700 -0.821 0.000 0.833 161 E HN 0.556 nan 8.360 nan 0.000 0.510 162 G N 0.440 109.103 108.800 -0.228 0.000 2.560 162 G HA2 -0.069 3.892 3.960 0.002 0.000 0.212 162 G HA3 -0.069 3.892 3.960 0.002 0.000 0.212 162 G C 1.287 176.141 174.900 -0.077 0.000 2.038 162 G CA 0.293 45.321 45.100 -0.120 0.000 0.728 162 G HN 0.001 nan 8.290 nan 0.000 0.784 163 T N 0.606 115.136 114.554 -0.041 0.000 2.649 163 T HA -0.302 4.049 4.350 0.002 0.000 0.268 163 T C 2.287 177.032 174.700 0.075 0.000 1.036 163 T CA 1.877 64.040 62.100 0.104 0.000 1.157 163 T CB -0.745 68.240 68.868 0.196 0.000 0.861 163 T HN 0.390 nan 8.240 nan 0.000 0.445 164 c N 0.928 119.316 118.600 -0.353 0.000 2.413 164 c HA -0.064 4.507 4.570 0.002 0.000 0.276 164 c C 2.793 176.903 174.090 0.033 0.000 1.236 164 c CA 0.789 56.989 56.329 -0.215 0.000 1.735 164 c CB -1.273 40.978 42.510 -0.431 0.000 2.031 164 c HN 0.421 nan 8.230 nan 0.000 0.474 165 V N 0.738 120.659 119.914 0.011 0.000 2.358 165 V HA -0.183 3.938 4.120 0.002 0.000 0.246 165 V C 2.412 178.519 176.094 0.023 0.000 1.047 165 V CA 2.358 64.694 62.300 0.061 0.000 1.035 165 V CB -0.778 31.104 31.823 0.099 0.000 0.658 165 V HN 0.603 nan 8.190 nan 0.000 0.452 166 E N -1.079 119.114 120.200 -0.012 0.000 2.085 166 E HA -0.266 4.085 4.350 0.002 0.000 0.194 166 E C 2.037 178.462 176.600 -0.291 0.000 0.994 166 E CA 1.891 58.208 56.400 -0.138 0.000 0.801 166 E CB -0.222 29.369 29.700 -0.181 0.000 0.743 166 E HN 0.729 nan 8.360 nan 0.000 0.453 167 W N 0.471 121.673 121.300 -0.163 0.000 2.476 167 W HA -0.024 4.637 4.660 0.001 0.000 0.281 167 W C 2.102 178.246 176.519 -0.625 0.000 1.230 167 W CA -0.057 57.049 57.345 -0.398 0.000 1.287 167 W CB -0.347 28.967 29.460 -0.243 0.000 1.108 167 W HN 0.102 nan 8.180 nan 0.000 0.567 168 L N 1.252 122.432 121.223 -0.072 0.000 2.017 168 L HA -0.151 4.191 4.340 0.002 0.000 0.208 168 L C 2.278 179.071 176.870 -0.129 0.000 1.073 168 L CA 1.910 56.714 54.840 -0.059 0.000 0.745 168 L CB -0.904 41.170 42.059 0.025 0.000 0.894 168 L HN -0.065 nan 8.230 nan 0.000 0.432 169 R N -0.790 119.670 120.500 -0.066 0.000 2.091 169 R HA -0.206 4.135 4.340 0.002 0.000 0.238 169 R C 2.448 178.764 176.300 0.027 0.000 1.136 169 R CA 1.783 57.932 56.100 0.083 0.000 0.959 169 R CB -0.519 29.882 30.300 0.168 0.000 0.856 169 R HN 0.424 nan 8.270 nan 0.000 0.437 170 R N 0.150 120.547 120.500 -0.172 0.000 2.073 170 R HA -0.181 4.160 4.340 0.002 0.000 0.234 170 R C 1.749 178.017 176.300 -0.054 0.000 1.134 170 R CA 1.634 57.621 56.100 -0.189 0.000 0.952 170 R CB -0.246 29.810 30.300 -0.406 0.000 0.850 170 R HN 0.197 nan 8.270 nan 0.000 0.433 171 Y N 1.007 121.276 120.300 -0.052 0.000 2.242 171 Y HA -0.102 4.449 4.550 0.002 0.000 0.291 171 Y C 2.205 177.838 175.900 -0.444 0.000 1.137 171 Y CA 0.664 58.643 58.100 -0.202 0.000 1.181 171 Y CB -0.689 37.625 38.460 -0.244 0.000 0.989 171 Y HN 0.043 nan 8.280 nan 0.000 0.527 172 L N -0.222 120.885 121.223 -0.193 0.000 2.079 172 L HA -0.232 4.109 4.340 0.002 0.000 0.210 172 L C 2.208 179.013 176.870 -0.108 0.000 1.081 172 L CA 1.562 56.225 54.840 -0.294 0.000 0.752 172 L CB -0.448 41.336 42.059 -0.457 0.000 0.896 172 L HN 0.229 nan 8.230 nan 0.000 0.433 173 E N -0.261 119.958 120.200 0.031 0.000 2.028 173 E HA -0.162 4.189 4.350 0.002 0.000 0.190 173 E C 1.974 178.555 176.600 -0.033 0.000 0.984 173 E CA 1.094 57.515 56.400 0.035 0.000 0.800 173 E CB -0.036 29.681 29.700 0.027 0.000 0.758 173 E HN 0.401 nan 8.360 nan 0.000 0.448 174 N N 0.194 118.877 118.700 -0.029 0.000 2.166 174 N HA -0.084 4.657 4.740 0.002 0.000 0.186 174 N C 1.400 176.876 175.510 -0.057 0.000 1.019 174 N CA 1.351 54.414 53.050 0.022 0.000 0.856 174 N CB -0.322 38.258 38.487 0.155 0.000 0.993 174 N HN 0.166 nan 8.380 nan 0.000 0.426 175 G N 1.070 109.631 108.800 -0.398 0.000 3.591 175 G HA2 0.014 3.975 3.960 0.002 0.000 0.282 175 G HA3 0.014 3.975 3.960 0.002 0.000 0.282 175 G C 1.150 175.773 174.900 -0.463 0.000 1.238 175 G CA -0.301 44.341 45.100 -0.762 0.000 0.993 175 G HN 0.361 nan 8.290 nan 0.000 0.542 176 K N 0.328 120.596 120.400 -0.220 0.000 2.074 176 K HA -0.182 4.140 4.320 0.002 0.000 0.209 176 K C 1.722 178.271 176.600 -0.084 0.000 1.048 176 K CA 1.447 57.663 56.287 -0.118 0.000 0.926 176 K CB -0.201 32.283 32.500 -0.027 0.000 0.713 176 K HN 0.358 nan 8.250 nan 0.000 0.444 177 E N 0.536 120.700 120.200 -0.061 0.000 2.153 177 E HA -0.136 4.215 4.350 0.002 0.000 0.194 177 E C 1.380 177.952 176.600 -0.045 0.000 0.988 177 E CA 1.595 57.979 56.400 -0.026 0.000 0.811 177 E CB 0.098 29.797 29.700 -0.001 0.000 0.746 177 E HN 0.457 nan 8.360 nan 0.000 0.466 178 T N 0.469 114.972 114.554 -0.085 0.000 2.939 178 T HA 0.045 4.396 4.350 0.002 0.000 0.254 178 T C 1.833 176.437 174.700 -0.159 0.000 1.041 178 T CA 0.565 62.600 62.100 -0.107 0.000 1.142 178 T CB 0.083 68.948 68.868 -0.006 0.000 0.874 178 T HN 0.103 nan 8.240 nan 0.000 0.452 179 L N 0.266 121.380 121.223 -0.181 0.000 2.253 179 L HA 0.208 4.549 4.340 0.002 0.000 0.205 179 L C 1.319 178.209 176.870 0.033 0.000 1.078 179 L CA 0.690 55.466 54.840 -0.106 0.000 0.805 179 L CB -0.158 41.709 42.059 -0.320 0.000 0.963 179 L HN 0.114 nan 8.230 nan 0.000 0.459 180 Q N 1.952 121.750 119.800 -0.003 0.000 3.135 180 Q HA 0.200 4.541 4.340 0.002 0.000 0.344 180 Q C -0.405 175.674 176.000 0.130 0.000 1.321 180 Q CA -0.164 55.705 55.803 0.109 0.000 1.050 180 Q CB 0.277 29.070 28.738 0.092 0.000 1.498 180 Q HN 0.379 nan 8.270 nan 0.000 0.503 181 R N -1.590 119.017 120.500 0.178 0.000 2.836 181 R HA 0.706 5.047 4.340 0.002 0.000 0.269 181 R C -1.111 175.360 176.300 0.285 0.000 1.010 181 R CA -0.682 55.520 56.100 0.171 0.000 0.930 181 R CB 1.726 32.080 30.300 0.089 0.000 1.218 181 R HN -0.129 nan 8.270 nan 0.000 0.473 182 T N 0.966 115.669 114.554 0.249 0.000 3.011 182 T HA 0.282 4.633 4.350 0.002 0.000 0.303 182 T C -1.697 173.167 174.700 0.273 0.000 0.997 182 T CA -0.710 61.573 62.100 0.305 0.000 1.007 182 T CB 1.251 70.252 68.868 0.221 0.000 1.017 182 T HN 0.486 nan 8.240 nan 0.000 0.443 183 D N 2.762 123.366 120.400 0.340 0.000 2.392 183 D HA 0.499 5.140 4.640 0.002 0.000 0.228 183 D C 0.063 176.471 176.300 0.181 0.000 1.074 183 D CA -0.295 53.845 54.000 0.233 0.000 0.838 183 D CB 1.770 42.704 40.800 0.223 0.000 1.067 183 D HN 0.656 nan 8.370 nan 0.000 0.511 184 A N 4.278 127.166 122.820 0.113 0.000 2.425 184 A HA 0.393 4.715 4.320 0.002 0.000 0.249 184 A C -2.074 175.496 177.584 -0.023 0.000 1.084 184 A CA -0.917 51.128 52.037 0.013 0.000 0.781 184 A CB -0.051 18.984 19.000 0.058 0.000 1.019 184 A HN 0.320 nan 8.150 nan 0.000 0.490 185 P HA 0.157 nan 4.420 nan 0.000 0.268 185 P C -0.909 176.426 177.300 0.058 0.000 1.205 185 P CA 0.027 63.143 63.100 0.025 0.000 0.771 185 P CB 0.495 32.113 31.700 -0.136 0.000 0.858 186 K N 1.553 122.027 120.400 0.123 0.000 2.248 186 K HA 0.376 4.697 4.320 0.002 0.000 0.281 186 K C 0.455 177.144 176.600 0.149 0.000 1.054 186 K CA -0.286 56.068 56.287 0.111 0.000 0.903 186 K CB 0.550 33.118 32.500 0.114 0.000 1.077 186 K HN 0.484 nan 8.250 nan 0.000 0.474 187 T N 0.483 115.103 114.554 0.111 0.000 2.885 187 T HA 0.532 4.883 4.350 0.002 0.000 0.285 187 T C -0.546 174.250 174.700 0.159 0.000 1.019 187 T CA -0.940 61.219 62.100 0.098 0.000 1.010 187 T CB 1.315 70.179 68.868 -0.007 0.000 1.022 187 T HN 0.791 nan 8.240 nan 0.000 0.466 188 H N 0.367 119.484 119.070 0.078 0.000 2.967 188 H HA 0.497 5.054 4.556 0.002 0.000 0.318 188 H C -1.922 173.481 175.328 0.124 0.000 1.375 188 H CA -1.317 54.753 56.048 0.037 0.000 1.132 188 H CB 1.125 30.903 29.762 0.027 0.000 1.848 188 H HN 0.645 nan 8.280 nan 0.000 0.524 189 M N 1.762 121.429 119.600 0.113 0.000 2.535 189 M HA 0.411 4.892 4.480 0.002 0.000 0.314 189 M C -0.385 176.215 176.300 0.499 0.000 1.153 189 M CA -0.769 54.637 55.300 0.177 0.000 0.924 189 M CB 2.529 34.996 32.600 -0.221 0.000 1.710 189 M HN 0.820 nan 8.290 nan 0.000 0.451 190 T N -2.397 112.551 114.554 0.657 0.000 2.924 190 T HA 0.531 4.882 4.350 0.002 0.000 0.291 190 T C -1.061 173.967 174.700 0.546 0.000 1.045 190 T CA -0.710 61.747 62.100 0.596 0.000 1.015 190 T CB 2.067 71.255 68.868 0.533 0.000 1.103 190 T HN 0.752 nan 8.240 nan 0.000 0.496 191 H N 1.266 120.379 119.070 0.071 0.000 2.744 191 H HA 0.380 4.937 4.556 0.002 0.000 0.339 191 H C -1.441 173.586 175.328 -0.502 0.000 1.004 191 H CA -0.473 55.436 56.048 -0.231 0.000 1.257 191 H CB 1.211 30.692 29.762 -0.469 0.000 1.552 191 H HN 0.764 nan 8.280 nan 0.000 0.522 192 H N 2.387 121.250 119.070 -0.345 0.000 2.865 192 H HA 0.348 4.905 4.556 0.002 0.000 0.362 192 H C -0.659 174.475 175.328 -0.322 0.000 1.114 192 H CA -0.477 55.447 56.048 -0.206 0.000 1.208 192 H CB 2.118 31.821 29.762 -0.097 0.000 1.727 192 H HN 0.735 nan 8.280 nan 0.000 0.534 193 A N 2.015 124.778 122.820 -0.095 0.000 2.401 193 A HA 0.332 4.653 4.320 0.002 0.000 0.259 193 A C 1.338 178.851 177.584 -0.119 0.000 1.103 193 A CA -0.133 51.815 52.037 -0.149 0.000 0.789 193 A CB 0.229 19.180 19.000 -0.081 0.000 1.035 193 A HN 0.565 nan 8.150 nan 0.000 0.491 194 V N 0.332 120.147 119.914 -0.164 0.000 3.307 194 V HA 0.268 4.389 4.120 0.002 0.000 0.253 194 V C 0.664 176.656 176.094 -0.169 0.000 1.149 194 V CA 1.307 63.522 62.300 -0.142 0.000 1.112 194 V CB -1.303 30.439 31.823 -0.135 0.000 0.777 194 V HN 1.157 nan 8.190 nan 0.000 0.464 195 S N 0.703 116.254 115.700 -0.249 0.000 2.800 195 S HA 0.348 4.820 4.470 0.002 0.000 0.293 195 S C 0.088 174.498 174.600 -0.317 0.000 1.209 195 S CA 0.197 58.203 58.200 -0.323 0.000 0.884 195 S CB 1.059 63.908 63.200 -0.584 0.000 1.244 195 S HN 0.380 nan 8.310 nan 0.000 0.540 196 D N -0.176 120.050 120.400 -0.290 0.000 2.363 196 D HA -0.026 4.615 4.640 0.002 0.000 0.226 196 D C 1.023 177.275 176.300 -0.080 0.000 1.020 196 D CA 0.932 54.856 54.000 -0.125 0.000 0.892 196 D CB -0.515 40.277 40.800 -0.013 0.000 0.900 196 D HN 0.798 nan 8.370 nan 0.000 0.531 197 H N -2.396 116.654 119.070 -0.033 0.000 3.398 197 H HA 0.407 4.964 4.556 0.002 0.000 0.260 197 H C -0.336 174.961 175.328 -0.052 0.000 1.189 197 H CA -0.401 55.627 56.048 -0.034 0.000 1.145 197 H CB 0.563 30.309 29.762 -0.027 0.000 1.599 197 H HN 0.059 nan 8.280 nan 0.000 0.615 198 E N 1.032 121.096 120.200 -0.227 0.000 2.340 198 E HA 0.717 5.068 4.350 0.002 0.000 0.273 198 E C -1.264 175.205 176.600 -0.218 0.000 0.891 198 E CA -1.037 55.270 56.400 -0.154 0.000 0.757 198 E CB 3.157 32.793 29.700 -0.107 0.000 1.231 198 E HN 0.344 nan 8.360 nan 0.000 0.439 199 A N 1.246 123.908 122.820 -0.264 0.000 2.435 199 A HA 0.629 4.951 4.320 0.002 0.000 0.304 199 A C -0.690 176.650 177.584 -0.407 0.000 1.064 199 A CA -0.629 51.169 52.037 -0.399 0.000 0.727 199 A CB 1.804 20.420 19.000 -0.639 0.000 1.284 199 A HN 0.414 nan 8.150 nan 0.000 0.415 200 T N 2.608 116.941 114.554 -0.369 0.000 2.743 200 T HA 0.516 4.867 4.350 0.002 0.000 0.293 200 T C -0.240 174.282 174.700 -0.297 0.000 0.945 200 T CA 0.088 62.016 62.100 -0.287 0.000 1.030 200 T CB -0.122 68.643 68.868 -0.172 0.000 0.912 200 T HN 0.407 nan 8.240 nan 0.000 0.483 201 L N 3.910 124.941 121.223 -0.320 0.000 2.295 201 L HA 0.654 4.995 4.340 0.002 0.000 0.285 201 L C 0.370 177.284 176.870 0.073 0.000 1.035 201 L CA -0.870 53.908 54.840 -0.103 0.000 0.806 201 L CB 1.332 43.196 42.059 -0.324 0.000 1.214 201 L HN 0.420 nan 8.230 nan 0.000 0.426 202 R N 2.340 123.063 120.500 0.371 0.000 2.502 202 R HA 0.435 4.776 4.340 0.002 0.000 0.300 202 R C -1.481 175.065 176.300 0.410 0.000 0.984 202 R CA -0.451 55.825 56.100 0.294 0.000 0.882 202 R CB 1.868 32.119 30.300 -0.081 0.000 1.180 202 R HN 0.765 nan 8.270 nan 0.000 0.444 203 c N 6.165 124.998 118.600 0.388 0.000 2.307 203 c HA 0.567 5.138 4.570 0.002 0.000 0.340 203 c C -0.927 173.119 174.090 -0.072 0.000 1.275 203 c CA -0.531 55.833 56.329 0.058 0.000 1.811 203 c CB -0.506 41.823 42.510 -0.302 0.000 2.372 203 c HN 0.869 nan 8.230 nan 0.000 0.531 204 W N 4.051 125.262 121.300 -0.149 0.000 2.606 204 W HA 0.635 5.296 4.660 0.002 0.000 0.332 204 W C -0.123 176.354 176.519 -0.070 0.000 1.052 204 W CA -0.404 56.875 57.345 -0.110 0.000 1.223 204 W CB 1.609 30.795 29.460 -0.456 0.000 1.383 204 W HN 0.903 nan 8.180 nan 0.000 0.524 205 A N 4.159 127.189 122.820 0.350 0.000 2.353 205 A HA 0.840 5.161 4.320 0.002 0.000 0.299 205 A C -1.474 176.442 177.584 0.554 0.000 1.089 205 A CA -0.581 51.636 52.037 0.300 0.000 0.736 205 A CB 0.625 19.654 19.000 0.048 0.000 1.195 205 A HN 0.672 nan 8.150 nan 0.000 0.447 206 L N 1.166 122.659 121.223 0.450 0.000 2.341 206 L HA 0.574 4.915 4.340 0.002 0.000 0.267 206 L C 0.575 177.615 176.870 0.283 0.000 1.009 206 L CA -0.804 54.252 54.840 0.361 0.000 0.819 206 L CB 2.013 44.226 42.059 0.257 0.000 1.323 206 L HN 0.889 nan 8.230 nan 0.000 0.425 207 S N 0.911 116.677 115.700 0.109 0.000 3.698 207 S HA -0.200 4.271 4.470 0.002 0.000 0.338 207 S C -0.347 174.318 174.600 0.108 0.000 1.089 207 S CA 0.828 59.057 58.200 0.048 0.000 0.991 207 S CB -1.881 61.358 63.200 0.066 0.000 0.909 207 S HN 0.563 nan 8.310 nan 0.000 0.485 208 F N -0.907 119.101 119.950 0.097 0.000 2.483 208 F HA 0.882 5.411 4.527 0.002 0.000 0.329 208 F C -0.408 175.585 175.800 0.322 0.000 1.064 208 F CA -1.489 56.544 58.000 0.056 0.000 0.986 208 F CB 0.780 39.633 39.000 -0.246 0.000 1.218 208 F HN 0.083 nan 8.300 nan 0.000 0.484 209 Y N 2.588 123.141 120.300 0.423 0.000 2.482 209 Y HA 0.482 5.033 4.550 0.002 0.000 0.334 209 Y C -2.906 173.303 175.900 0.515 0.000 1.091 209 Y CA -2.340 56.044 58.100 0.474 0.000 1.027 209 Y CB 2.405 41.041 38.460 0.293 0.000 1.306 209 Y HN 0.519 nan 8.280 nan 0.000 0.446 210 P HA 0.200 nan 4.420 nan 0.000 0.286 210 P C -0.149 177.150 177.300 -0.003 0.000 1.293 210 P CA 0.359 63.097 63.100 -0.603 0.000 0.770 210 P CB 0.960 32.341 31.700 -0.532 0.000 1.206 211 A N -0.851 121.766 122.820 -0.337 0.000 2.067 211 A HA -0.107 4.214 4.320 0.002 0.000 0.219 211 A C 1.124 178.707 177.584 -0.002 0.000 1.158 211 A CA 0.982 52.778 52.037 -0.402 0.000 0.661 211 A CB -1.117 17.207 19.000 -1.127 0.000 0.801 211 A HN 0.621 nan 8.150 nan 0.000 0.452 212 E N -0.056 120.084 120.200 -0.099 0.000 2.417 212 E HA 0.414 4.765 4.350 0.002 0.000 0.261 212 E C -0.550 176.000 176.600 -0.082 0.000 1.000 212 E CA 0.347 56.679 56.400 -0.113 0.000 0.919 212 E CB 0.026 29.620 29.700 -0.176 0.000 0.955 212 E HN 0.409 nan 8.360 nan 0.000 0.455 213 I N 3.028 123.544 120.570 -0.089 0.000 2.908 213 I HA 0.364 4.535 4.170 0.002 0.000 0.300 213 I C -1.409 174.632 176.117 -0.128 0.000 1.385 213 I CA -0.377 60.837 61.300 -0.144 0.000 1.004 213 I CB 2.349 40.124 38.000 -0.376 0.000 1.309 213 I HN 0.505 nan 8.210 nan 0.000 0.449 214 T N 6.581 121.060 114.554 -0.125 0.000 2.840 214 T HA 0.601 4.952 4.350 0.002 0.000 0.287 214 T C -1.105 173.533 174.700 -0.104 0.000 0.991 214 T CA -0.372 61.670 62.100 -0.097 0.000 0.964 214 T CB 1.321 70.143 68.868 -0.078 0.000 0.954 214 T HN 0.182 nan 8.240 nan 0.000 0.438 215 L N 4.048 125.214 121.223 -0.095 0.000 2.333 215 L HA 0.741 5.082 4.340 0.002 0.000 0.280 215 L C 0.306 177.129 176.870 -0.079 0.000 1.004 215 L CA -0.215 54.558 54.840 -0.111 0.000 0.820 215 L CB 1.697 43.689 42.059 -0.111 0.000 1.247 215 L HN 0.900 nan 8.230 nan 0.000 0.416 216 T N -1.311 113.184 114.554 -0.098 0.000 2.933 216 T HA 0.560 4.911 4.350 0.002 0.000 0.305 216 T C -1.084 173.603 174.700 -0.022 0.000 1.092 216 T CA -0.746 61.347 62.100 -0.013 0.000 1.008 216 T CB 0.895 69.764 68.868 0.002 0.000 1.102 216 T HN 0.312 nan 8.240 nan 0.000 0.469 217 W N 1.274 122.663 121.300 0.148 0.000 2.496 217 W HA 0.570 5.231 4.660 0.002 0.000 0.327 217 W C 0.279 176.913 176.519 0.192 0.000 1.086 217 W CA -0.549 56.928 57.345 0.220 0.000 1.222 217 W CB 1.624 31.227 29.460 0.238 0.000 1.304 217 W HN 0.608 nan 8.180 nan 0.000 0.547 218 Q N 2.636 122.739 119.800 0.505 0.000 2.342 218 Q HA 0.442 4.784 4.340 0.002 0.000 0.267 218 Q C -0.616 175.497 176.000 0.190 0.000 1.038 218 Q CA -1.237 54.727 55.803 0.268 0.000 0.832 218 Q CB 2.763 31.596 28.738 0.157 0.000 1.323 218 Q HN 0.360 nan 8.270 nan 0.000 0.448 219 R N 2.091 122.566 120.500 -0.042 0.000 2.295 219 R HA 0.119 4.460 4.340 0.002 0.000 0.324 219 R C -0.938 175.260 176.300 -0.169 0.000 0.968 219 R CA -0.168 55.712 56.100 -0.368 0.000 0.837 219 R CB 0.536 30.499 30.300 -0.561 0.000 1.133 219 R HN 0.619 nan 8.270 nan 0.000 0.450 220 D N 3.767 124.094 120.400 -0.121 0.000 2.701 220 D HA -0.195 4.446 4.640 0.002 0.000 0.235 220 D C 0.822 177.115 176.300 -0.012 0.000 1.155 220 D CA 1.943 55.918 54.000 -0.041 0.000 0.649 220 D CB -1.016 39.754 40.800 -0.049 0.000 1.050 220 D HN 1.059 nan 8.370 nan 0.000 0.425 221 G N -0.331 108.478 108.800 0.016 0.000 2.184 221 G HA2 -0.352 3.610 3.960 0.002 0.000 0.264 221 G HA3 -0.352 3.610 3.960 0.002 0.000 0.264 221 G C 0.069 174.959 174.900 -0.018 0.000 0.975 221 G CA 0.652 45.757 45.100 0.008 0.000 0.642 221 G HN 0.718 nan 8.290 nan 0.000 0.536 222 E N 1.058 121.249 120.200 -0.015 0.000 2.174 222 E HA 0.517 4.868 4.350 0.002 0.000 0.282 222 E C -0.988 175.620 176.600 0.012 0.000 0.992 222 E CA -0.797 55.596 56.400 -0.012 0.000 0.803 222 E CB 1.272 30.963 29.700 -0.014 0.000 1.090 222 E HN 0.190 nan 8.360 nan 0.000 0.396 223 D N 2.539 122.944 120.400 0.008 0.000 2.424 223 D HA -0.023 4.618 4.640 0.002 0.000 0.244 223 D C -0.086 176.261 176.300 0.078 0.000 1.134 223 D CA 0.390 54.414 54.000 0.040 0.000 0.881 223 D CB 0.757 41.564 40.800 0.013 0.000 1.191 223 D HN 0.302 nan 8.370 nan 0.000 0.445 224 Q N 1.649 121.535 119.800 0.144 0.000 2.341 224 Q HA 0.039 4.380 4.340 0.002 0.000 0.325 224 Q C 1.007 177.091 176.000 0.141 0.000 0.920 224 Q CA -0.036 55.861 55.803 0.156 0.000 1.065 224 Q CB 0.715 29.600 28.738 0.245 0.000 1.218 224 Q HN 0.543 nan 8.270 nan 0.000 0.434 225 T N -0.776 113.838 114.554 0.099 0.000 2.904 225 T HA -0.114 4.237 4.350 0.002 0.000 0.267 225 T C 1.443 176.181 174.700 0.064 0.000 1.059 225 T CA 1.273 63.423 62.100 0.084 0.000 1.137 225 T CB 0.304 69.203 68.868 0.052 0.000 0.879 225 T HN 0.338 nan 8.240 nan 0.000 0.467 226 Q N 0.078 119.910 119.800 0.053 0.000 2.364 226 Q HA -0.008 4.333 4.340 0.002 0.000 0.207 226 Q C 1.138 177.164 176.000 0.043 0.000 0.970 226 Q CA 1.044 56.871 55.803 0.040 0.000 0.888 226 Q CB 0.187 28.944 28.738 0.031 0.000 0.951 226 Q HN 0.634 nan 8.270 nan 0.000 0.469 227 D N -0.382 120.054 120.400 0.060 0.000 2.433 227 D HA 0.066 4.707 4.640 0.002 0.000 0.211 227 D C -0.299 176.031 176.300 0.050 0.000 1.114 227 D CA 0.230 54.260 54.000 0.050 0.000 0.837 227 D CB 0.886 41.718 40.800 0.055 0.000 0.984 227 D HN 0.013 nan 8.370 nan 0.000 0.505 228 T N 1.014 115.618 114.554 0.083 0.000 2.837 228 T HA 0.178 4.529 4.350 0.002 0.000 0.285 228 T C 0.003 174.760 174.700 0.096 0.000 0.984 228 T CA -0.393 61.779 62.100 0.119 0.000 1.049 228 T CB 2.486 71.484 68.868 0.217 0.000 0.947 228 T HN -0.045 nan 8.240 nan 0.000 0.472 229 E N 2.477 122.750 120.200 0.121 0.000 2.167 229 E HA 0.412 4.763 4.350 0.002 0.000 0.284 229 E C -1.298 175.329 176.600 0.045 0.000 1.016 229 E CA -0.714 55.742 56.400 0.093 0.000 0.817 229 E CB 0.513 30.327 29.700 0.189 0.000 1.080 229 E HN 0.257 nan 8.360 nan 0.000 0.397 230 L N 6.798 127.967 121.223 -0.090 0.000 2.343 230 L HA 0.314 4.655 4.340 0.002 0.000 0.278 230 L C -0.802 175.854 176.870 -0.357 0.000 0.996 230 L CA -0.876 53.855 54.840 -0.180 0.000 0.831 230 L CB 1.447 43.455 42.059 -0.084 0.000 1.232 230 L HN 0.436 nan 8.230 nan 0.000 0.413 231 V N 1.585 121.092 119.914 -0.678 0.000 3.083 231 V HA 0.552 4.673 4.120 0.002 0.000 0.306 231 V C 0.325 176.210 176.094 -0.348 0.000 1.077 231 V CA -0.789 61.140 62.300 -0.618 0.000 1.073 231 V CB 1.088 32.320 31.823 -0.985 0.000 1.081 231 V HN 0.860 nan 8.190 nan 0.000 0.474 232 E N 1.599 121.657 120.200 -0.236 0.000 2.392 232 E HA 0.191 4.542 4.350 0.002 0.000 0.264 232 E C 0.134 176.672 176.600 -0.103 0.000 1.024 232 E CA 0.160 56.476 56.400 -0.141 0.000 0.903 232 E CB 0.393 30.032 29.700 -0.101 0.000 0.963 232 E HN 0.932 nan 8.360 nan 0.000 0.432 233 T N 5.517 120.044 114.554 -0.046 0.000 2.905 233 T HA 0.074 4.425 4.350 0.002 0.000 0.299 233 T C 0.010 174.755 174.700 0.076 0.000 1.024 233 T CA 0.333 62.462 62.100 0.048 0.000 1.151 233 T CB -0.016 68.877 68.868 0.041 0.000 0.987 233 T HN 0.472 nan 8.240 nan 0.000 0.535 234 R N 3.155 123.753 120.500 0.164 0.000 2.744 234 R HA 0.566 4.907 4.340 0.002 0.000 0.279 234 R C -3.300 173.145 176.300 0.243 0.000 0.977 234 R CA -2.469 53.733 56.100 0.171 0.000 0.906 234 R CB 1.561 31.921 30.300 0.100 0.000 1.197 234 R HN 0.270 nan 8.270 nan 0.000 0.463 235 P HA 0.098 nan 4.420 nan 0.000 0.280 235 P C -0.037 177.208 177.300 -0.090 0.000 1.244 235 P CA -0.167 62.903 63.100 -0.050 0.000 0.784 235 P CB 1.674 33.369 31.700 -0.009 0.000 0.913 236 A N 3.048 125.746 122.820 -0.203 0.000 2.016 236 A HA 0.284 4.605 4.320 0.002 0.000 0.217 236 A C 1.660 179.185 177.584 -0.097 0.000 1.162 236 A CA 1.505 53.475 52.037 -0.112 0.000 0.662 236 A CB -1.197 17.727 19.000 -0.127 0.000 0.812 236 A HN 0.693 nan 8.150 nan 0.000 0.450 237 G N -0.261 108.456 108.800 -0.139 0.000 2.201 237 G HA2 -0.226 3.736 3.960 0.002 0.000 0.212 237 G HA3 -0.226 3.736 3.960 0.002 0.000 0.212 237 G C 0.288 175.128 174.900 -0.101 0.000 0.994 237 G CA 0.769 45.812 45.100 -0.096 0.000 0.644 237 G HN 0.787 nan 8.290 nan 0.000 0.508 238 D N -0.313 120.011 120.400 -0.128 0.000 2.440 238 D HA 0.453 5.094 4.640 0.002 0.000 0.216 238 D C 1.662 177.883 176.300 -0.132 0.000 1.150 238 D CA 0.564 54.500 54.000 -0.106 0.000 0.832 238 D CB -0.152 40.597 40.800 -0.084 0.000 0.992 238 D HN 1.549 nan 8.370 nan 0.000 0.502 239 G N -0.034 108.651 108.800 -0.192 0.000 2.195 239 G HA2 -0.226 3.735 3.960 0.002 0.000 0.224 239 G HA3 -0.226 3.735 3.960 0.002 0.000 0.224 239 G C 0.474 175.212 174.900 -0.271 0.000 0.990 239 G CA 0.310 45.291 45.100 -0.198 0.000 0.639 239 G HN 0.811 nan 8.290 nan 0.000 0.514 240 T N -1.545 112.798 114.554 -0.352 0.000 2.938 240 T HA 0.828 5.179 4.350 0.002 0.000 0.285 240 T C -0.247 173.962 174.700 -0.818 0.000 1.028 240 T CA -0.862 61.023 62.100 -0.359 0.000 1.005 240 T CB 2.321 71.097 68.868 -0.154 0.000 1.157 240 T HN 0.389 nan 8.240 nan 0.000 0.550 241 F N -0.271 119.416 119.950 -0.439 0.000 2.598 241 F HA 0.648 5.176 4.527 0.002 0.000 0.327 241 F C 0.396 175.670 175.800 -0.877 0.000 1.057 241 F CA -0.969 56.632 58.000 -0.666 0.000 0.957 241 F CB 2.410 40.955 39.000 -0.758 0.000 1.278 241 F HN 0.561 nan 8.300 nan 0.000 0.484 242 Q N 1.021 120.724 119.800 -0.163 0.000 2.421 242 Q HA 0.609 4.950 4.340 0.002 0.000 0.280 242 Q C -1.490 174.735 176.000 0.375 0.000 1.085 242 Q CA -1.301 54.619 55.803 0.195 0.000 0.807 242 Q CB 3.791 32.692 28.738 0.272 0.000 1.405 242 Q HN 0.505 nan 8.270 nan 0.000 0.419 243 K N 1.418 122.100 120.400 0.471 0.000 2.578 243 K HA 0.471 4.792 4.320 0.002 0.000 0.269 243 K C -1.974 174.702 176.600 0.128 0.000 0.941 243 K CA -0.592 55.825 56.287 0.216 0.000 0.847 243 K CB 1.897 34.533 32.500 0.227 0.000 1.397 243 K HN 0.741 nan 8.250 nan 0.000 0.422 244 W N 1.005 122.182 121.300 -0.205 0.000 3.029 244 W HA 0.834 5.495 4.660 0.002 0.000 0.339 244 W C -1.879 174.505 176.519 -0.226 0.000 1.198 244 W CA -1.098 55.991 57.345 -0.428 0.000 1.148 244 W CB 1.366 30.154 29.460 -1.120 0.000 1.451 244 W HN 0.672 nan 8.180 nan 0.000 0.564 245 A N 1.254 124.277 122.820 0.338 0.000 2.422 245 A HA 0.869 5.190 4.320 0.002 0.000 0.302 245 A C -1.451 176.547 177.584 0.691 0.000 1.041 245 A CA -0.552 51.739 52.037 0.423 0.000 0.708 245 A CB 1.368 20.530 19.000 0.271 0.000 1.257 245 A HN 1.294 nan 8.150 nan 0.000 0.414 246 A N 1.108 124.275 122.820 0.579 0.000 2.401 246 A HA 0.854 5.175 4.320 0.002 0.000 0.310 246 A C -0.404 177.162 177.584 -0.029 0.000 1.075 246 A CA -0.221 51.974 52.037 0.262 0.000 0.746 246 A CB 1.393 20.476 19.000 0.139 0.000 1.277 246 A HN 2.171 nan 8.150 nan 0.000 0.425 247 V N -0.650 119.020 119.914 -0.407 0.000 2.914 247 V HA 0.863 4.984 4.120 0.002 0.000 0.314 247 V C -0.598 175.247 176.094 -0.415 0.000 1.084 247 V CA -0.862 61.176 62.300 -0.437 0.000 0.963 247 V CB 1.441 32.858 31.823 -0.678 0.000 1.025 247 V HN 0.680 nan 8.190 nan 0.000 0.432 248 V N 2.978 122.715 119.914 -0.295 0.000 2.417 248 V HA 0.706 4.827 4.120 0.002 0.000 0.291 248 V C -0.241 175.686 176.094 -0.278 0.000 1.024 248 V CA -0.351 61.791 62.300 -0.264 0.000 0.861 248 V CB 1.510 33.241 31.823 -0.152 0.000 0.985 248 V HN 0.785 nan 8.190 nan 0.000 0.436 249 V N 6.535 126.252 119.914 -0.329 0.000 2.789 249 V HA 0.469 4.591 4.120 0.002 0.000 0.311 249 V C -2.558 173.434 176.094 -0.170 0.000 1.073 249 V CA -2.241 59.860 62.300 -0.332 0.000 0.921 249 V CB 2.878 34.289 31.823 -0.687 0.000 1.009 249 V HN 0.699 nan 8.190 nan 0.000 0.426 250 P HA 0.133 nan 4.420 nan 0.000 0.267 250 P C -0.366 176.923 177.300 -0.018 0.000 1.205 250 P CA 0.165 63.264 63.100 -0.002 0.000 0.765 250 P CB 0.327 32.052 31.700 0.041 0.000 0.828 251 S N 2.589 118.279 115.700 -0.016 0.000 2.544 251 S HA 0.318 4.789 4.470 0.002 0.000 0.290 251 S C 1.571 176.175 174.600 0.007 0.000 1.276 251 S CA 1.105 59.297 58.200 -0.013 0.000 1.075 251 S CB -0.431 62.766 63.200 -0.006 0.000 0.849 251 S HN 0.891 nan 8.310 nan 0.000 0.494 252 G N 2.901 111.701 108.800 -0.000 0.000 2.307 252 G HA2 -0.202 3.759 3.960 0.002 0.000 0.210 252 G HA3 -0.202 3.759 3.960 0.002 0.000 0.210 252 G C 0.466 175.388 174.900 0.035 0.000 1.005 252 G CA -0.089 45.018 45.100 0.011 0.000 0.634 252 G HN 0.610 nan 8.290 nan 0.000 0.496 253 Q N 0.148 119.984 119.800 0.061 0.000 2.246 253 Q HA 0.285 4.626 4.340 0.002 0.000 0.202 253 Q C 1.731 177.864 176.000 0.221 0.000 0.883 253 Q CA 0.246 56.134 55.803 0.143 0.000 0.952 253 Q CB 0.322 29.189 28.738 0.215 0.000 1.078 253 Q HN 0.609 nan 8.270 nan 0.000 0.493 254 E N 0.903 121.152 120.200 0.082 0.000 2.130 254 E HA -0.239 4.113 4.350 0.002 0.000 0.196 254 E C 1.422 178.200 176.600 0.297 0.000 0.998 254 E CA 1.282 57.696 56.400 0.024 0.000 0.806 254 E CB 0.088 29.589 29.700 -0.332 0.000 0.738 254 E HN 0.270 nan 8.360 nan 0.000 0.459 255 Q N -0.132 119.812 119.800 0.240 0.000 2.437 255 Q HA -0.006 4.335 4.340 0.002 0.000 0.210 255 Q C 1.507 177.659 176.000 0.254 0.000 0.972 255 Q CA 0.727 56.695 55.803 0.276 0.000 0.903 255 Q CB 0.064 28.905 28.738 0.172 0.000 0.967 255 Q HN 0.177 nan 8.270 nan 0.000 0.486 256 R N -1.034 119.609 120.500 0.239 0.000 2.240 256 R HA 0.038 4.379 4.340 0.002 0.000 0.203 256 R C -0.230 176.100 176.300 0.051 0.000 1.011 256 R CA 0.363 56.510 56.100 0.077 0.000 1.007 256 R CB 0.295 30.552 30.300 -0.072 0.000 0.911 256 R HN 0.224 nan 8.270 nan 0.000 0.468 257 Y N 0.529 121.015 120.300 0.310 0.000 2.342 257 Y HA 0.214 4.765 4.550 0.002 0.000 0.334 257 Y C 0.524 176.755 175.900 0.551 0.000 1.067 257 Y CA -0.526 57.840 58.100 0.443 0.000 1.128 257 Y CB 1.881 40.587 38.460 0.409 0.000 1.200 257 Y HN -0.104 nan 8.280 nan 0.000 0.464 258 T N -0.634 114.289 114.554 0.615 0.000 2.906 258 T HA 0.518 4.869 4.350 0.002 0.000 0.295 258 T C -1.133 173.568 174.700 0.003 0.000 1.061 258 T CA -0.879 61.364 62.100 0.239 0.000 1.000 258 T CB 1.311 70.212 68.868 0.054 0.000 1.103 258 T HN 0.743 nan 8.240 nan 0.000 0.486 259 c N 2.971 121.232 118.600 -0.565 0.000 2.382 259 c HA 0.702 5.273 4.570 0.002 0.000 0.327 259 c C -0.740 172.969 174.090 -0.635 0.000 1.250 259 c CA -0.294 55.529 56.329 -0.845 0.000 1.707 259 c CB -0.302 41.462 42.510 -1.244 0.000 2.272 259 c HN 1.020 nan 8.230 nan 0.000 0.506 260 H N 3.864 122.735 119.070 -0.333 0.000 2.609 260 H HA 0.553 5.110 4.556 0.002 0.000 0.344 260 H C -1.083 174.131 175.328 -0.190 0.000 1.040 260 H CA -0.340 55.589 56.048 -0.198 0.000 1.216 260 H CB 1.989 31.675 29.762 -0.127 0.000 1.529 260 H HN 0.506 nan 8.280 nan 0.000 0.519 261 V N 3.844 123.712 119.914 -0.077 0.000 2.531 261 V HA 0.245 4.366 4.120 0.002 0.000 0.301 261 V C -0.411 175.646 176.094 -0.061 0.000 1.034 261 V CA -0.788 61.452 62.300 -0.100 0.000 0.865 261 V CB 2.077 33.820 31.823 -0.134 0.000 0.995 261 V HN 0.719 nan 8.190 nan 0.000 0.424 262 Q N 3.932 123.694 119.800 -0.064 0.000 2.340 262 Q HA 0.647 4.989 4.340 0.002 0.000 0.268 262 Q C -1.067 174.915 176.000 -0.029 0.000 1.031 262 Q CA -0.595 55.182 55.803 -0.043 0.000 0.804 262 Q CB 2.661 31.367 28.738 -0.053 0.000 1.286 262 Q HN 0.828 nan 8.270 nan 0.000 0.448 263 H N 0.972 119.973 119.070 -0.116 0.000 3.064 263 H HA 0.028 4.586 4.556 0.003 0.000 0.352 263 H C -0.164 175.125 175.328 -0.066 0.000 1.260 263 H CA -0.197 55.777 56.048 -0.123 0.000 1.160 263 H CB 1.823 31.486 29.762 -0.165 0.000 1.879 263 H HN 0.906 nan 8.280 nan 0.000 0.544 264 E N 1.554 121.468 120.200 -0.478 0.000 2.268 264 E HA -0.039 4.312 4.350 0.002 0.000 0.195 264 E C 1.397 178.015 176.600 0.031 0.000 0.995 264 E CA 1.116 57.396 56.400 -0.201 0.000 0.836 264 E CB -0.112 29.437 29.700 -0.253 0.000 0.763 264 E HN 0.643 nan 8.360 nan 0.000 0.491 265 G N 1.239 110.226 108.800 0.311 0.000 2.534 265 G HA2 -0.016 3.945 3.960 0.002 0.000 0.217 265 G HA3 -0.016 3.945 3.960 0.002 0.000 0.217 265 G C 0.641 175.641 174.900 0.167 0.000 1.128 265 G CA 0.023 45.302 45.100 0.299 0.000 0.784 265 G HN 0.113 nan 8.290 nan 0.000 0.542 266 L N 1.332 122.640 121.223 0.142 0.000 2.292 266 L HA 0.257 4.598 4.340 0.002 0.000 0.284 266 L C -0.853 176.043 176.870 0.043 0.000 1.065 266 L CA -1.783 53.099 54.840 0.070 0.000 0.806 266 L CB 1.842 43.930 42.059 0.048 0.000 1.175 266 L HN -0.045 nan 8.230 nan 0.000 0.431 267 P HA -0.059 nan 4.420 nan 0.000 0.223 267 P C -0.357 176.950 177.300 0.012 0.000 1.151 267 P CA 1.164 64.277 63.100 0.022 0.000 0.787 267 P CB 0.393 32.105 31.700 0.020 0.000 0.788 268 K N -0.764 119.641 120.400 0.009 0.000 2.532 268 K HA 0.500 4.821 4.320 0.002 0.000 0.265 268 K C -3.024 173.576 176.600 0.000 0.000 0.948 268 K CA -2.429 53.859 56.287 0.003 0.000 0.842 268 K CB 1.295 33.796 32.500 0.001 0.000 1.392 268 K HN -0.293 nan 8.250 nan 0.000 0.436 269 P HA 0.061 nan 4.420 nan 0.000 0.266 269 P C -0.922 176.370 177.300 -0.013 0.000 1.195 269 P CA 0.012 63.110 63.100 -0.004 0.000 0.768 269 P CB 0.444 32.148 31.700 0.008 0.000 0.838 270 L N 2.338 123.538 121.223 -0.038 0.000 2.309 270 L HA 0.410 4.752 4.340 0.002 0.000 0.282 270 L C 0.428 177.218 176.870 -0.134 0.000 1.036 270 L CA -0.263 54.533 54.840 -0.073 0.000 0.806 270 L CB 1.393 43.401 42.059 -0.085 0.000 1.220 270 L HN 0.269 nan 8.230 nan 0.000 0.429 271 T N 4.284 118.732 114.554 -0.176 0.000 2.779 271 T HA 0.529 4.880 4.350 0.002 0.000 0.280 271 T C -0.270 174.246 174.700 -0.306 0.000 0.987 271 T CA -0.499 61.387 62.100 -0.357 0.000 0.966 271 T CB 1.027 69.718 68.868 -0.295 0.000 0.933 271 T HN 0.203 nan 8.240 nan 0.000 0.442 272 L N 4.074 125.066 121.223 -0.385 0.000 2.322 272 L HA 0.662 5.003 4.340 0.002 0.000 0.279 272 L C 0.406 177.069 176.870 -0.345 0.000 1.036 272 L CA -0.782 53.857 54.840 -0.335 0.000 0.807 272 L CB 1.403 43.242 42.059 -0.366 0.000 1.226 272 L HN 0.553 nan 8.230 nan 0.000 0.433 273 R N 1.307 121.636 120.500 -0.286 0.000 2.867 273 R HA 0.321 4.662 4.340 0.002 0.000 0.268 273 R C -0.826 175.359 176.300 -0.192 0.000 1.014 273 R CA -0.631 55.365 56.100 -0.172 0.000 0.946 273 R CB 1.410 31.688 30.300 -0.037 0.000 1.208 273 R HN 0.550 nan 8.270 nan 0.000 0.477 274 W N 1.294 122.661 121.300 0.112 0.000 3.305 274 W HA 0.143 4.804 4.660 0.002 0.000 0.392 274 W C 0.050 176.602 176.519 0.054 0.000 1.121 274 W CA -0.068 57.334 57.345 0.095 0.000 1.909 274 W CB 0.568 30.106 29.460 0.130 0.000 1.065 274 W HN 0.574 nan 8.180 nan 0.000 0.714 275 E N 0.000 120.324 120.200 0.206 0.000 2.725 275 E HA 0.000 4.351 4.350 0.002 0.000 0.291 275 E CA 0.000 56.481 56.400 0.135 0.000 0.976 275 E CB 0.000 29.774 29.700 0.123 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440