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 2f6z_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.675 176.600 0.125 0.000 1.382 2 E CA 0.000 56.447 56.400 0.079 0.000 0.976 2 E CB 0.000 29.738 29.700 0.063 0.000 0.812 3 M N 1.885 121.564 119.600 0.132 0.000 2.229 3 M HA 0.051 4.530 4.480 -0.002 0.000 0.264 3 M C 1.457 177.956 176.300 0.331 0.000 1.063 3 M CA 1.732 57.171 55.300 0.232 0.000 1.114 3 M CB -0.133 32.529 32.600 0.103 0.000 1.387 3 M HN 0.497 nan 8.290 nan 0.000 0.420 4 E N 1.126 121.450 120.200 0.206 0.000 2.107 4 E HA -0.169 4.180 4.350 -0.002 0.000 0.191 4 E C 2.133 178.865 176.600 0.220 0.000 0.982 4 E CA 1.024 57.542 56.400 0.198 0.000 0.809 4 E CB 0.067 29.822 29.700 0.091 0.000 0.756 4 E HN 0.627 nan 8.360 nan 0.000 0.459 5 K N 0.813 121.308 120.400 0.158 0.000 2.025 5 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 5 K C 2.151 178.823 176.600 0.120 0.000 1.049 5 K CA 1.578 57.937 56.287 0.120 0.000 0.933 5 K CB -0.049 32.499 32.500 0.081 0.000 0.714 5 K HN 0.080 nan 8.250 nan 0.000 0.438 6 E N -0.230 120.059 120.200 0.148 0.000 2.051 6 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 6 E C 1.882 178.512 176.600 0.051 0.000 0.991 6 E CA 1.285 57.744 56.400 0.098 0.000 0.799 6 E CB -0.211 29.594 29.700 0.175 0.000 0.748 6 E HN 0.352 nan 8.360 nan 0.000 0.449 7 F N 2.095 122.089 119.950 0.072 0.000 2.065 7 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 7 F C 2.276 178.106 175.800 0.050 0.000 1.112 7 F CA 1.897 59.943 58.000 0.075 0.000 1.212 7 F CB -0.050 39.082 39.000 0.221 0.000 0.975 7 F HN 0.014 nan 8.300 nan 0.000 0.476 8 E N 0.215 120.591 120.200 0.292 0.000 2.085 8 E HA -0.315 4.034 4.350 -0.002 0.000 0.194 8 E C 2.138 178.722 176.600 -0.028 0.000 0.994 8 E CA 1.641 58.131 56.400 0.150 0.000 0.801 8 E CB -0.857 28.938 29.700 0.158 0.000 0.743 8 E HN 0.684 nan 8.360 nan 0.000 0.453 9 Q N 0.437 120.198 119.800 -0.065 0.000 2.119 9 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 9 Q C 2.264 178.115 176.000 -0.248 0.000 0.972 9 Q CA 0.916 56.646 55.803 -0.122 0.000 0.847 9 Q CB -0.061 28.621 28.738 -0.092 0.000 0.903 9 Q HN 0.270 nan 8.270 nan 0.000 0.433 10 I N 0.911 121.224 120.570 -0.430 0.000 2.252 10 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 10 I C 1.847 177.589 176.117 -0.625 0.000 1.102 10 I CA 1.161 62.014 61.300 -0.745 0.000 1.385 10 I CB -0.262 36.835 38.000 -1.505 0.000 1.064 10 I HN 0.207 nan 8.210 nan 0.000 0.414 11 D N 0.971 121.116 120.400 -0.425 0.000 2.097 11 D HA -0.199 4.440 4.640 -0.002 0.000 0.195 11 D C 2.172 178.414 176.300 -0.096 0.000 0.989 11 D CA 1.193 55.106 54.000 -0.145 0.000 0.827 11 D CB -0.035 40.688 40.800 -0.129 0.000 0.966 11 D HN 0.119 nan 8.370 nan 0.000 0.456 12 K N 0.158 120.498 120.400 -0.100 0.000 2.097 12 K HA -0.089 4.230 4.320 -0.002 0.000 0.205 12 K C 1.842 178.396 176.600 -0.077 0.000 1.050 12 K CA 1.431 57.682 56.287 -0.060 0.000 0.938 12 K CB -0.026 32.450 32.500 -0.041 0.000 0.718 12 K HN 0.155 nan 8.250 nan 0.000 0.442 13 S N -0.578 115.048 115.700 -0.124 0.000 2.522 13 S HA 0.065 4.534 4.470 -0.002 0.000 0.227 13 S C 1.085 175.617 174.600 -0.113 0.000 0.986 13 S CA 0.466 58.596 58.200 -0.117 0.000 0.929 13 S CB -0.099 63.016 63.200 -0.142 0.000 0.769 13 S HN 0.469 nan 8.310 nan 0.000 0.529 14 G N 1.699 110.427 108.800 -0.120 0.000 2.350 14 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.298 14 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.298 14 G C 0.261 175.100 174.900 -0.101 0.000 1.037 14 G CA 0.366 45.423 45.100 -0.071 0.000 1.074 14 G HN 1.354 nan 8.290 nan 0.000 0.511 15 S N -2.320 113.229 115.700 -0.251 0.000 2.741 15 S HA 0.273 4.742 4.470 -0.002 0.000 0.247 15 S C 1.239 175.678 174.600 -0.268 0.000 1.050 15 S CA 0.160 58.221 58.200 -0.231 0.000 1.025 15 S CB -0.168 62.880 63.200 -0.254 0.000 0.897 15 S HN 0.513 nan 8.310 nan 0.000 0.508 16 W N 1.923 123.166 121.300 -0.095 0.000 2.358 16 W HA -0.009 4.653 4.660 0.002 0.000 0.303 16 W C 2.661 179.188 176.519 0.013 0.000 1.208 16 W CA 1.054 58.352 57.345 -0.077 0.000 1.274 16 W CB -0.338 29.052 29.460 -0.116 0.000 1.138 16 W HN 0.533 nan 8.180 nan 0.000 0.515 17 A N 0.441 123.387 122.820 0.210 0.000 1.902 17 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 17 A C 2.059 179.738 177.584 0.158 0.000 1.181 17 A CA 2.435 54.585 52.037 0.189 0.000 0.623 17 A CB -1.283 17.788 19.000 0.118 0.000 0.818 17 A HN 0.211 nan 8.150 nan 0.000 0.443 18 A N -0.221 122.638 122.820 0.065 0.000 1.898 18 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 18 A C 2.025 179.624 177.584 0.025 0.000 1.181 18 A CA 1.468 53.516 52.037 0.018 0.000 0.620 18 A CB -0.440 18.538 19.000 -0.036 0.000 0.819 18 A HN 0.405 nan 8.150 nan 0.000 0.442 19 I N -1.488 119.093 120.570 0.019 0.000 2.179 19 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 19 I C 2.411 178.627 176.117 0.166 0.000 1.088 19 I CA 1.597 62.921 61.300 0.040 0.000 1.357 19 I CB -1.429 36.537 38.000 -0.056 0.000 1.051 19 I HN 0.542 nan 8.210 nan 0.000 0.409 20 Y N 2.073 122.448 120.300 0.125 0.000 2.181 20 Y HA -0.320 4.229 4.550 -0.002 0.000 0.288 20 Y C 2.804 178.768 175.900 0.106 0.000 1.146 20 Y CA 2.238 60.425 58.100 0.145 0.000 1.164 20 Y CB -0.509 38.049 38.460 0.163 0.000 0.982 20 Y HN 0.184 nan 8.280 nan 0.000 0.515 21 Q N 0.743 120.554 119.800 0.019 0.000 2.135 21 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 21 Q C 1.630 177.601 176.000 -0.049 0.000 0.981 21 Q CA 2.341 58.110 55.803 -0.058 0.000 0.856 21 Q CB -0.562 28.182 28.738 0.010 0.000 0.902 21 Q HN 0.497 nan 8.270 nan 0.000 0.425 22 D N -0.330 120.063 120.400 -0.011 0.000 2.104 22 D HA -0.151 4.488 4.640 -0.002 0.000 0.194 22 D C 1.903 178.223 176.300 0.033 0.000 0.994 22 D CA 1.393 55.406 54.000 0.022 0.000 0.830 22 D CB -0.236 40.578 40.800 0.023 0.000 0.959 22 D HN 0.368 nan 8.370 nan 0.000 0.452 23 I N 0.769 121.330 120.570 -0.014 0.000 2.163 23 I HA -0.271 3.898 4.170 -0.002 0.000 0.243 23 I C 2.512 178.578 176.117 -0.086 0.000 1.085 23 I CA 1.171 62.453 61.300 -0.029 0.000 1.347 23 I CB -0.083 37.917 38.000 0.001 0.000 1.044 23 I HN -0.085 nan 8.210 nan 0.000 0.408 24 R N -0.656 119.720 120.500 -0.207 0.000 2.103 24 R HA -0.242 4.097 4.340 -0.002 0.000 0.242 24 R C 2.432 178.710 176.300 -0.036 0.000 1.142 24 R CA 1.684 57.687 56.100 -0.161 0.000 0.960 24 R CB -0.769 29.405 30.300 -0.209 0.000 0.858 24 R HN 0.524 nan 8.270 nan 0.000 0.439 25 H N 0.960 119.976 119.070 -0.089 0.000 2.353 25 H HA -0.088 4.467 4.556 -0.002 0.000 0.300 25 H C 1.201 176.499 175.328 -0.050 0.000 1.090 25 H CA 1.601 57.614 56.048 -0.058 0.000 1.327 25 H CB 0.333 30.066 29.762 -0.048 0.000 1.383 25 H HN 0.319 nan 8.280 nan 0.000 0.508 26 E N 0.369 120.542 120.200 -0.044 0.000 2.442 26 E HA 0.160 4.509 4.350 -0.002 0.000 0.195 26 E C 0.617 177.165 176.600 -0.086 0.000 1.030 26 E CA -0.029 56.323 56.400 -0.081 0.000 0.869 26 E CB 0.367 30.074 29.700 0.012 0.000 0.857 26 E HN 0.347 nan 8.360 nan 0.000 0.505 27 A N 1.482 124.264 122.820 -0.063 0.000 2.498 27 A HA 0.117 4.436 4.320 -0.002 0.000 0.239 27 A C 0.436 177.968 177.584 -0.087 0.000 1.068 27 A CA -0.188 51.833 52.037 -0.027 0.000 0.766 27 A CB 0.362 19.373 19.000 0.018 0.000 1.003 27 A HN 0.042 nan 8.150 nan 0.000 0.497 28 S N 0.778 116.425 115.700 -0.088 0.000 2.563 28 S HA 0.190 4.659 4.470 -0.002 0.000 0.284 28 S C -0.088 174.314 174.600 -0.329 0.000 1.331 28 S CA 0.298 58.311 58.200 -0.311 0.000 1.047 28 S CB 0.313 63.344 63.200 -0.283 0.000 0.859 28 S HN 0.730 nan 8.310 nan 0.000 0.514 29 D N 1.106 121.133 120.400 -0.621 0.000 2.505 29 D HA 0.525 5.164 4.640 -0.002 0.000 0.250 29 D C -1.356 174.479 176.300 -0.775 0.000 1.164 29 D CA -0.375 53.365 54.000 -0.434 0.000 0.870 29 D CB 0.321 40.981 40.800 -0.234 0.000 1.160 29 D HN 0.183 nan 8.370 nan 0.000 0.549 30 F N 2.749 122.351 119.950 -0.580 0.000 2.598 30 F HA 0.574 5.100 4.527 -0.002 0.000 0.327 30 F C -1.739 173.982 175.800 -0.132 0.000 1.057 30 F CA -2.121 55.583 58.000 -0.493 0.000 0.957 30 F CB 1.330 39.842 39.000 -0.813 0.000 1.278 30 F HN 0.115 nan 8.300 nan 0.000 0.484 31 P HA 0.144 nan 4.420 nan 0.000 0.271 31 P C -0.621 176.847 177.300 0.280 0.000 1.218 31 P CA -0.340 62.876 63.100 0.194 0.000 0.780 31 P CB 0.377 32.157 31.700 0.134 0.000 0.901 32 C N 1.660 121.099 119.300 0.232 0.000 2.667 32 C HA 0.422 4.881 4.460 -0.002 0.000 0.261 32 C C 1.882 176.937 174.990 0.108 0.000 1.590 32 C CA -0.756 58.385 59.018 0.206 0.000 1.668 32 C CB -1.411 26.455 27.740 0.210 0.000 2.962 32 C HN 0.657 nan 8.230 nan 0.000 0.525 33 R N 1.234 121.787 120.500 0.089 0.000 2.096 33 R HA -0.115 4.224 4.340 -0.002 0.000 0.240 33 R C 1.591 177.889 176.300 -0.004 0.000 1.139 33 R CA 2.185 58.309 56.100 0.041 0.000 0.952 33 R CB -0.176 30.150 30.300 0.043 0.000 0.854 33 R HN 0.513 nan 8.270 nan 0.000 0.436 34 V N 1.120 121.039 119.914 0.008 0.000 2.358 34 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 34 V C 2.568 178.495 176.094 -0.278 0.000 1.047 34 V CA 1.822 64.086 62.300 -0.060 0.000 1.035 34 V CB -0.807 31.046 31.823 0.050 0.000 0.658 34 V HN 0.562 nan 8.190 nan 0.000 0.452 35 A N -0.573 122.110 122.820 -0.229 0.000 1.978 35 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 35 A C 2.120 179.529 177.584 -0.291 0.000 1.170 35 A CA 1.545 53.337 52.037 -0.408 0.000 0.636 35 A CB -0.294 18.715 19.000 0.014 0.000 0.810 35 A HN 0.415 nan 8.150 nan 0.000 0.448 36 K N -0.373 119.941 120.400 -0.143 0.000 2.404 36 K HA 0.264 4.583 4.320 -0.002 0.000 0.194 36 K C 0.102 176.647 176.600 -0.092 0.000 1.023 36 K CA -0.112 56.124 56.287 -0.085 0.000 1.094 36 K CB -0.232 32.254 32.500 -0.023 0.000 0.841 36 K HN 0.479 nan 8.250 nan 0.000 0.523 37 L N 2.206 123.351 121.223 -0.130 0.000 2.525 37 L HA -0.014 4.325 4.340 -0.002 0.000 0.278 37 L C -1.173 175.643 176.870 -0.090 0.000 1.218 37 L CA -1.089 53.692 54.840 -0.098 0.000 0.878 37 L CB 0.005 42.001 42.059 -0.105 0.000 1.127 37 L HN -0.128 nan 8.230 nan 0.000 0.492 38 P HA -0.232 nan 4.420 nan 0.000 0.216 38 P C 1.193 178.469 177.300 -0.039 0.000 1.154 38 P CA 1.451 64.528 63.100 -0.038 0.000 0.865 38 P CB 0.055 31.741 31.700 -0.022 0.000 0.789 39 K N -1.442 118.934 120.400 -0.041 0.000 2.360 39 K HA -0.067 4.252 4.320 -0.002 0.000 0.201 39 K C 1.170 177.749 176.600 -0.035 0.000 1.046 39 K CA 1.327 57.598 56.287 -0.027 0.000 0.945 39 K CB -0.531 31.958 32.500 -0.017 0.000 0.750 39 K HN 0.070 nan 8.250 nan 0.000 0.464 40 N N 1.195 119.838 118.700 -0.096 0.000 2.280 40 N HA -0.005 4.734 4.740 -0.002 0.000 0.192 40 N C 1.023 176.488 175.510 -0.075 0.000 1.109 40 N CA 0.290 53.257 53.050 -0.139 0.000 0.855 40 N CB 0.447 38.644 38.487 -0.483 0.000 0.974 40 N HN 0.334 nan 8.380 nan 0.000 0.482 41 K N 1.861 122.231 120.400 -0.050 0.000 2.074 41 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 41 K C 1.176 177.782 176.600 0.010 0.000 1.048 41 K CA 1.706 57.981 56.287 -0.020 0.000 0.926 41 K CB 0.053 32.545 32.500 -0.013 0.000 0.713 41 K HN 0.174 nan 8.250 nan 0.000 0.444 42 N N 0.276 118.989 118.700 0.023 0.000 2.521 42 N HA -0.103 4.636 4.740 -0.002 0.000 0.188 42 N C 0.737 176.284 175.510 0.061 0.000 1.146 42 N CA 0.679 53.749 53.050 0.033 0.000 0.893 42 N CB -0.010 38.495 38.487 0.031 0.000 0.975 42 N HN 0.220 nan 8.380 nan 0.000 0.451 43 R N -0.774 119.789 120.500 0.105 0.000 2.334 43 R HA 0.220 4.559 4.340 -0.002 0.000 0.216 43 R C -0.460 175.940 176.300 0.165 0.000 0.905 43 R CA -0.141 56.065 56.100 0.177 0.000 1.064 43 R CB 0.115 30.613 30.300 0.329 0.000 1.046 43 R HN 0.180 nan 8.270 nan 0.000 0.508 44 N N 0.934 119.698 118.700 0.107 0.000 2.400 44 N HA 0.100 4.839 4.740 -0.002 0.000 0.288 44 N C 0.233 175.722 175.510 -0.036 0.000 1.024 44 N CA -0.153 52.941 53.050 0.074 0.000 0.894 44 N CB 2.003 40.544 38.487 0.091 0.000 1.173 44 N HN 0.028 nan 8.380 nan 0.000 0.487 45 R N 1.913 122.335 120.500 -0.130 0.000 2.090 45 R HA -0.005 4.334 4.340 -0.002 0.000 0.228 45 R C -0.405 175.577 176.300 -0.529 0.000 1.110 45 R CA 1.337 57.201 56.100 -0.393 0.000 0.973 45 R CB 0.211 30.166 30.300 -0.574 0.000 0.869 45 R HN 0.483 nan 8.270 nan 0.000 0.440 46 Y N -0.635 119.685 120.300 0.034 0.000 2.391 46 Y HA 0.322 4.872 4.550 -0.001 0.000 0.341 46 Y C 0.710 176.632 175.900 0.037 0.000 0.965 46 Y CA -1.212 56.910 58.100 0.036 0.000 1.067 46 Y CB 1.521 40.004 38.460 0.038 0.000 1.199 46 Y HN -0.181 nan 8.280 nan 0.000 0.450 47 R N 0.667 121.284 120.500 0.194 0.000 2.117 47 R HA -0.163 4.176 4.340 -0.002 0.000 0.243 47 R C -0.191 176.176 176.300 0.112 0.000 1.143 47 R CA 2.155 58.326 56.100 0.117 0.000 0.968 47 R CB 0.141 30.498 30.300 0.094 0.000 0.863 47 R HN 0.746 nan 8.270 nan 0.000 0.444 48 D N -0.430 120.047 120.400 0.128 0.000 2.402 48 D HA 0.113 4.751 4.640 -0.002 0.000 0.216 48 D C -0.759 175.591 176.300 0.084 0.000 1.128 48 D CA 0.145 54.199 54.000 0.090 0.000 0.833 48 D CB 1.075 41.915 40.800 0.068 0.000 0.971 48 D HN -0.052 nan 8.370 nan 0.000 0.503 49 V N 0.874 120.859 119.914 0.118 0.000 2.349 49 V HA 0.415 4.534 4.120 -0.002 0.000 0.284 49 V C -0.127 176.019 176.094 0.087 0.000 1.014 49 V CA -0.407 61.947 62.300 0.091 0.000 0.826 49 V CB 1.670 33.568 31.823 0.125 0.000 1.009 49 V HN -0.117 nan 8.190 nan 0.000 0.431 50 S N 6.083 121.803 115.700 0.034 0.000 2.569 50 S HA 0.689 5.158 4.470 -0.002 0.000 0.280 50 S C -2.926 171.647 174.600 -0.045 0.000 1.111 50 S CA -1.098 57.133 58.200 0.052 0.000 0.887 50 S CB 2.930 66.179 63.200 0.082 0.000 1.095 50 S HN 0.571 nan 8.310 nan 0.000 0.476 51 P HA 0.360 nan 4.420 nan 0.000 0.279 51 P C -0.912 176.405 177.300 0.027 0.000 1.239 51 P CA -0.454 62.603 63.100 -0.072 0.000 0.789 51 P CB 0.194 31.896 31.700 0.005 0.000 0.933 52 F N 1.511 121.493 119.950 0.054 0.000 2.553 52 F HA 0.007 4.533 4.527 -0.002 0.000 0.356 52 F C 1.896 177.692 175.800 -0.006 0.000 1.142 52 F CA 0.247 58.279 58.000 0.052 0.000 1.322 52 F CB -0.470 38.537 39.000 0.012 0.000 1.126 52 F HN 0.315 nan 8.300 nan 0.000 0.599 53 D N 0.373 120.929 120.400 0.261 0.000 2.123 53 D HA -0.226 4.413 4.640 -0.002 0.000 0.196 53 D C 2.056 178.415 176.300 0.098 0.000 0.992 53 D CA 2.176 56.270 54.000 0.157 0.000 0.833 53 D CB -0.511 40.376 40.800 0.144 0.000 0.954 53 D HN 0.807 nan 8.370 nan 0.000 0.455 54 H N 0.127 119.226 119.070 0.048 0.000 2.421 54 H HA 0.010 4.565 4.556 -0.002 0.000 0.298 54 H C 1.524 176.876 175.328 0.040 0.000 1.087 54 H CA 1.930 57.959 56.048 -0.031 0.000 1.330 54 H CB -0.240 29.389 29.762 -0.221 0.000 1.388 54 H HN 0.072 nan 8.280 nan 0.000 0.526 55 S N 0.504 115.937 115.700 -0.445 0.000 2.578 55 S HA 0.132 4.601 4.470 -0.002 0.000 0.231 55 S C 0.737 175.309 174.600 -0.046 0.000 0.994 55 S CA -0.743 57.345 58.200 -0.186 0.000 0.956 55 S CB -0.123 62.957 63.200 -0.200 0.000 0.870 55 S HN 0.638 nan 8.310 nan 0.000 0.494 56 R N 1.275 121.760 120.500 -0.024 0.000 2.643 56 R HA 0.299 4.638 4.340 -0.002 0.000 0.270 56 R C -0.268 176.020 176.300 -0.020 0.000 1.061 56 R CA -0.533 55.560 56.100 -0.012 0.000 1.107 56 R CB 0.148 30.471 30.300 0.039 0.000 0.999 56 R HN 0.118 nan 8.270 nan 0.000 0.460 57 I N 2.751 123.283 120.570 -0.063 0.000 2.471 57 I HA 0.091 4.260 4.170 -0.002 0.000 0.286 57 I C 0.408 176.485 176.117 -0.067 0.000 1.079 57 I CA -0.102 61.158 61.300 -0.067 0.000 1.398 57 I CB 0.832 38.762 38.000 -0.116 0.000 1.403 57 I HN 0.641 nan 8.210 nan 0.000 0.530 58 K N 6.751 127.149 120.400 -0.002 0.000 2.183 58 K HA 0.524 4.843 4.320 -0.002 0.000 0.274 58 K C -0.494 176.133 176.600 0.045 0.000 1.009 58 K CA -0.693 55.611 56.287 0.030 0.000 0.888 58 K CB 1.669 34.218 32.500 0.081 0.000 1.078 58 K HN 0.410 nan 8.250 nan 0.000 0.459 59 L N 3.075 124.293 121.223 -0.008 0.000 2.439 59 L HA 0.119 4.458 4.340 -0.002 0.000 0.269 59 L C 1.298 178.256 176.870 0.147 0.000 1.179 59 L CA -0.105 54.722 54.840 -0.022 0.000 0.828 59 L CB 0.332 42.344 42.059 -0.078 0.000 1.106 59 L HN 0.767 nan 8.230 nan 0.000 0.467 60 H N -0.059 119.016 119.070 0.008 0.000 2.563 60 H HA -0.002 4.553 4.556 -0.002 0.000 0.264 60 H C 0.684 176.025 175.328 0.022 0.000 0.957 60 H CA -0.454 55.607 56.048 0.021 0.000 1.173 60 H CB 0.421 30.208 29.762 0.042 0.000 1.420 60 H HN 0.621 nan 8.280 nan 0.000 0.551 61 Q N 1.602 121.480 119.800 0.130 0.000 2.469 61 Q HA -0.145 4.194 4.340 -0.002 0.000 0.317 61 Q C -0.165 175.876 176.000 0.067 0.000 1.224 61 Q CA 0.706 56.554 55.803 0.074 0.000 1.014 61 Q CB 0.978 29.745 28.738 0.048 0.000 1.297 61 Q HN 0.291 nan 8.270 nan 0.000 0.456 62 E N 0.778 121.006 120.200 0.045 0.000 3.372 62 E HA -0.191 4.158 4.350 -0.002 0.000 0.151 62 E C 0.648 177.266 176.600 0.029 0.000 0.807 62 E CA 1.183 57.605 56.400 0.037 0.000 2.815 62 E CB -1.725 28.000 29.700 0.042 0.000 1.395 62 E HN 0.903 nan 8.360 nan 0.000 0.679 63 D N 1.249 121.666 120.400 0.029 0.000 2.234 63 D HA 0.044 4.683 4.640 -0.002 0.000 0.205 63 D C 0.494 176.807 176.300 0.022 0.000 0.962 63 D CA 1.288 55.305 54.000 0.027 0.000 0.855 63 D CB 0.227 41.048 40.800 0.035 0.000 0.951 63 D HN 0.053 nan 8.370 nan 0.000 0.500 64 N N -0.327 118.381 118.700 0.012 0.000 2.999 64 N HA 0.022 4.761 4.740 -0.002 0.000 0.244 64 N C -1.425 174.077 175.510 -0.013 0.000 1.106 64 N CA -0.354 52.701 53.050 0.009 0.000 1.018 64 N CB 1.295 39.786 38.487 0.007 0.000 1.600 64 N HN 0.066 nan 8.380 nan 0.000 0.621 65 D N 1.623 122.037 120.400 0.023 0.000 2.319 65 D HA 0.009 4.648 4.640 -0.002 0.000 0.230 65 D C -0.024 176.279 176.300 0.004 0.000 1.094 65 D CA 0.078 54.085 54.000 0.013 0.000 0.856 65 D CB -0.406 40.422 40.800 0.046 0.000 0.915 65 D HN 0.429 nan 8.370 nan 0.000 0.517 66 Y N 0.917 121.154 120.300 -0.105 0.000 2.336 66 Y HA 0.470 5.018 4.550 -0.002 0.000 0.335 66 Y C -0.646 175.179 175.900 -0.126 0.000 1.046 66 Y CA -0.992 57.055 58.100 -0.089 0.000 1.198 66 Y CB 0.549 38.975 38.460 -0.058 0.000 1.182 66 Y HN -0.005 nan 8.280 nan 0.000 0.502 67 I N 6.117 126.083 120.570 -1.007 0.000 2.769 67 I HA 0.291 4.460 4.170 -0.002 0.000 0.298 67 I C -1.177 174.310 176.117 -1.049 0.000 1.128 67 I CA -0.971 59.829 61.300 -0.833 0.000 1.031 67 I CB 1.701 39.474 38.000 -0.378 0.000 1.235 67 I HN 0.640 nan 8.210 nan 0.000 0.423 68 N N 6.175 124.509 118.700 -0.610 0.000 2.605 68 N HA 0.502 5.241 4.740 -0.002 0.000 0.258 68 N C -1.243 174.153 175.510 -0.190 0.000 1.156 68 N CA 0.211 53.092 53.050 -0.281 0.000 1.008 68 N CB 0.296 38.765 38.487 -0.030 0.000 1.354 68 N HN 0.678 nan 8.380 nan 0.000 0.509 69 A N 1.508 124.206 122.820 -0.203 0.000 2.589 69 A HA 0.665 4.984 4.320 -0.002 0.000 0.296 69 A C -1.107 176.414 177.584 -0.105 0.000 1.062 69 A CA -0.635 51.318 52.037 -0.139 0.000 0.686 69 A CB 1.166 20.064 19.000 -0.169 0.000 1.282 69 A HN 0.338 nan 8.150 nan 0.000 0.404 70 S N 0.279 115.941 115.700 -0.064 0.000 2.541 70 S HA 0.610 5.079 4.470 -0.002 0.000 0.280 70 S C -1.189 173.412 174.600 0.001 0.000 1.112 70 S CA -0.487 57.697 58.200 -0.027 0.000 0.925 70 S CB 1.575 64.764 63.200 -0.018 0.000 1.067 70 S HN 1.125 nan 8.310 nan 0.000 0.479 71 L N 3.673 124.905 121.223 0.015 0.000 2.260 71 L HA 0.535 4.874 4.340 -0.002 0.000 0.289 71 L C -1.310 175.538 176.870 -0.036 0.000 1.057 71 L CA -0.348 54.487 54.840 -0.008 0.000 0.811 71 L CB 0.053 42.103 42.059 -0.015 0.000 1.184 71 L HN 0.480 nan 8.230 nan 0.000 0.429 72 I N 5.661 126.190 120.570 -0.069 0.000 2.281 72 I HA 0.263 4.432 4.170 -0.002 0.000 0.293 72 I C 0.292 176.153 176.117 -0.427 0.000 1.085 72 I CA -0.107 61.049 61.300 -0.240 0.000 1.257 72 I CB 0.194 38.231 38.000 0.061 0.000 1.430 72 I HN 0.537 nan 8.210 nan 0.000 0.489 73 K N 7.067 126.889 120.400 -0.964 0.000 2.347 73 K HA 0.408 4.727 4.320 -0.002 0.000 0.262 73 K C -0.773 175.547 176.600 -0.466 0.000 1.052 73 K CA -0.618 55.346 56.287 -0.538 0.000 0.946 73 K CB 0.580 32.870 32.500 -0.351 0.000 1.220 73 K HN 0.307 nan 8.250 nan 0.000 0.450 74 M N 3.951 123.424 119.600 -0.213 0.000 2.151 74 M HA 0.068 4.547 4.480 -0.002 0.000 0.349 74 M C 0.960 177.242 176.300 -0.031 0.000 1.284 74 M CA 0.210 55.474 55.300 -0.060 0.000 1.173 74 M CB 0.559 33.180 32.600 0.035 0.000 1.469 74 M HN 0.717 nan 8.290 nan 0.000 0.439 75 E N 2.697 122.906 120.200 0.014 0.000 2.031 75 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 75 E C 1.447 178.059 176.600 0.019 0.000 0.994 75 E CA 1.576 57.989 56.400 0.023 0.000 0.800 75 E CB 0.290 30.028 29.700 0.063 0.000 0.752 75 E HN 0.774 nan 8.360 nan 0.000 0.447 76 E N -0.358 119.864 120.200 0.037 0.000 2.072 76 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 76 E C 1.835 178.445 176.600 0.016 0.000 0.985 76 E CA 0.912 57.329 56.400 0.029 0.000 0.801 76 E CB -0.099 29.626 29.700 0.041 0.000 0.750 76 E HN 0.310 nan 8.360 nan 0.000 0.452 77 A N 0.286 123.117 122.820 0.017 0.000 2.066 77 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 77 A C 0.808 178.378 177.584 -0.023 0.000 1.157 77 A CA 0.963 53.004 52.037 0.006 0.000 0.670 77 A CB -0.167 18.849 19.000 0.026 0.000 0.804 77 A HN 0.427 nan 8.150 nan 0.000 0.453 78 Q N -1.873 117.906 119.800 -0.035 0.000 2.478 78 Q HA -0.209 4.130 4.340 -0.002 0.000 0.286 78 Q C -0.018 175.922 176.000 -0.100 0.000 1.299 78 Q CA 1.109 56.877 55.803 -0.058 0.000 0.826 78 Q CB -1.509 27.202 28.738 -0.045 0.000 1.199 78 Q HN 0.784 nan 8.270 nan 0.000 0.451 79 R N -0.179 120.239 120.500 -0.137 0.000 2.725 79 R HA 0.667 5.006 4.340 -0.002 0.000 0.277 79 R C -1.292 174.796 176.300 -0.353 0.000 0.987 79 R CA -0.377 55.569 56.100 -0.257 0.000 0.901 79 R CB 1.939 32.058 30.300 -0.301 0.000 1.207 79 R HN 0.056 nan 8.270 nan 0.000 0.463 80 S N 1.657 117.095 115.700 -0.438 0.000 2.566 80 S HA 0.634 5.103 4.470 -0.002 0.000 0.298 80 S C -1.699 172.575 174.600 -0.544 0.000 1.083 80 S CA -0.513 57.456 58.200 -0.385 0.000 0.978 80 S CB 1.144 64.217 63.200 -0.213 0.000 1.073 80 S HN 0.449 nan 8.310 nan 0.000 0.491 81 Y N 0.160 120.423 120.300 -0.061 0.000 2.553 81 Y HA 0.585 5.134 4.550 -0.002 0.000 0.347 81 Y C -0.366 175.508 175.900 -0.044 0.000 1.019 81 Y CA -0.934 57.154 58.100 -0.021 0.000 1.032 81 Y CB 1.034 39.510 38.460 0.027 0.000 1.284 81 Y HN 0.440 nan 8.280 nan 0.000 0.466 82 I N 3.648 124.285 120.570 0.112 0.000 2.339 82 I HA 0.283 4.452 4.170 -0.002 0.000 0.290 82 I C -1.199 174.943 176.117 0.042 0.000 0.994 82 I CA -0.565 60.753 61.300 0.030 0.000 1.191 82 I CB 0.938 38.906 38.000 -0.053 0.000 1.343 82 I HN 0.299 nan 8.210 nan 0.000 0.458 83 L N 6.152 127.392 121.223 0.029 0.000 2.307 83 L HA 0.621 4.960 4.340 -0.002 0.000 0.284 83 L C 0.097 176.962 176.870 -0.007 0.000 1.023 83 L CA 0.111 54.963 54.840 0.019 0.000 0.810 83 L CB 1.810 43.875 42.059 0.011 0.000 1.231 83 L HN 0.523 nan 8.230 nan 0.000 0.423 84 T N 1.564 116.126 114.554 0.013 0.000 2.864 84 T HA 0.450 4.799 4.350 -0.002 0.000 0.299 84 T C -1.049 173.655 174.700 0.007 0.000 1.166 84 T CA -0.686 61.406 62.100 -0.013 0.000 1.007 84 T CB 1.351 70.199 68.868 -0.033 0.000 1.219 84 T HN 0.655 nan 8.240 nan 0.000 0.506 85 Q N 1.278 121.061 119.800 -0.030 0.000 2.382 85 Q HA 0.548 4.887 4.340 -0.002 0.000 0.229 85 Q C 0.580 176.492 176.000 -0.146 0.000 1.006 85 Q CA -0.757 55.032 55.803 -0.023 0.000 0.916 85 Q CB 0.128 28.856 28.738 -0.017 0.000 1.235 85 Q HN 0.757 nan 8.270 nan 0.000 0.512 86 G N 1.877 110.610 108.800 -0.111 0.000 2.365 86 G HA2 0.290 4.249 3.960 -0.002 0.000 0.249 86 G HA3 0.290 4.249 3.960 -0.002 0.000 0.249 86 G C -2.349 172.339 174.900 -0.353 0.000 1.288 86 G CA -0.964 43.955 45.100 -0.302 0.000 0.887 86 G HN 0.487 nan 8.290 nan 0.000 0.524 87 P HA 0.080 nan 4.420 nan 0.000 0.267 87 P C 0.147 177.318 177.300 -0.216 0.000 1.200 87 P CA -0.008 62.837 63.100 -0.425 0.000 0.772 87 P CB 0.775 32.060 31.700 -0.691 0.000 0.855 88 L N 4.837 125.974 121.223 -0.143 0.000 2.431 88 L HA 0.309 4.648 4.340 -0.002 0.000 0.260 88 L C -1.163 175.674 176.870 -0.055 0.000 1.098 88 L CA -2.025 52.764 54.840 -0.086 0.000 0.800 88 L CB 0.473 42.491 42.059 -0.067 0.000 1.210 88 L HN 0.244 nan 8.230 nan 0.000 0.465 89 P HA -0.148 nan 4.420 nan 0.000 0.218 89 P C 0.499 177.793 177.300 -0.010 0.000 1.146 89 P CA 1.173 64.268 63.100 -0.008 0.000 0.813 89 P CB 0.005 31.700 31.700 -0.009 0.000 0.778 90 N N -1.974 116.709 118.700 -0.028 0.000 2.280 90 N HA 0.002 4.741 4.740 -0.002 0.000 0.192 90 N C 0.668 176.083 175.510 -0.159 0.000 1.109 90 N CA 0.853 53.873 53.050 -0.049 0.000 0.855 90 N CB -0.817 37.668 38.487 -0.004 0.000 0.974 90 N HN 0.153 nan 8.380 nan 0.000 0.482 91 T N -4.147 110.318 114.554 -0.148 0.000 3.145 91 T HA 0.242 4.590 4.350 -0.002 0.000 0.281 91 T C 1.411 175.987 174.700 -0.207 0.000 1.003 91 T CA -0.291 61.675 62.100 -0.223 0.000 0.901 91 T CB -0.952 67.929 68.868 0.023 0.000 1.112 91 T HN 0.094 nan 8.240 nan 0.000 0.535 92 C N 1.514 120.728 119.300 -0.142 0.000 2.429 92 C HA 0.173 4.632 4.460 -0.002 0.000 0.277 92 C C 3.071 177.904 174.990 -0.261 0.000 1.262 92 C CA 0.948 59.904 59.018 -0.103 0.000 1.733 92 C CB -1.313 26.549 27.740 0.203 0.000 2.010 92 C HN 0.768 nan 8.230 nan 0.000 0.483 93 G N -0.375 108.295 108.800 -0.217 0.000 2.418 93 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 93 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 93 G C 1.123 175.973 174.900 -0.084 0.000 1.158 93 G CA 0.961 45.944 45.100 -0.196 0.000 0.771 93 G HN 0.747 nan 8.290 nan 0.000 0.545 94 H N -1.227 117.819 119.070 -0.041 0.000 2.353 94 H HA -0.039 4.516 4.556 -0.002 0.000 0.300 94 H C 2.210 177.463 175.328 -0.124 0.000 1.090 94 H CA 1.036 57.045 56.048 -0.065 0.000 1.327 94 H CB -0.148 29.576 29.762 -0.063 0.000 1.383 94 H HN 0.377 nan 8.280 nan 0.000 0.508 95 F N 0.429 120.235 119.950 -0.239 0.000 2.069 95 F HA -0.248 4.278 4.527 -0.002 0.000 0.298 95 F C 1.633 177.152 175.800 -0.469 0.000 1.113 95 F CA 1.454 59.174 58.000 -0.466 0.000 1.214 95 F CB -0.410 38.144 39.000 -0.744 0.000 0.978 95 F HN 0.111 nan 8.300 nan 0.000 0.474 96 W N 0.853 122.102 121.300 -0.085 0.000 2.436 96 W HA -0.074 4.585 4.660 -0.001 0.000 0.284 96 W C 2.576 179.043 176.519 -0.087 0.000 1.225 96 W CA 1.115 58.388 57.345 -0.121 0.000 1.271 96 W CB -0.539 28.801 29.460 -0.200 0.000 1.114 96 W HN 0.131 nan 8.180 nan 0.000 0.559 97 E N 0.814 121.072 120.200 0.097 0.000 2.070 97 E HA -0.331 4.018 4.350 -0.002 0.000 0.197 97 E C 2.132 178.735 176.600 0.005 0.000 1.004 97 E CA 1.897 58.341 56.400 0.074 0.000 0.805 97 E CB -0.390 29.340 29.700 0.050 0.000 0.744 97 E HN 0.300 nan 8.360 nan 0.000 0.451 98 M N 0.276 119.795 119.600 -0.136 0.000 2.086 98 M HA -0.171 4.308 4.480 -0.002 0.000 0.261 98 M C 2.138 178.307 176.300 -0.219 0.000 1.067 98 M CA 1.493 56.654 55.300 -0.232 0.000 1.116 98 M CB -0.005 32.389 32.600 -0.343 0.000 1.348 98 M HN 0.090 nan 8.290 nan 0.000 0.407 99 V N 0.033 119.787 119.914 -0.265 0.000 2.332 99 V HA -0.326 3.793 4.120 -0.002 0.000 0.248 99 V C 2.135 178.240 176.094 0.019 0.000 1.055 99 V CA 2.249 64.460 62.300 -0.148 0.000 1.038 99 V CB -1.121 30.664 31.823 -0.063 0.000 0.651 99 V HN 0.766 nan 8.190 nan 0.000 0.450 100 W N 1.163 122.447 121.300 -0.027 0.000 2.354 100 W HA -0.156 4.503 4.660 -0.002 0.000 0.315 100 W C 2.340 178.827 176.519 -0.053 0.000 1.206 100 W CA 2.045 59.388 57.345 -0.004 0.000 1.290 100 W CB -0.153 29.321 29.460 0.023 0.000 1.152 100 W HN 0.358 nan 8.180 nan 0.000 0.489 101 E N -0.340 119.912 120.200 0.088 0.000 2.150 101 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 101 E C 2.001 178.523 176.600 -0.130 0.000 0.985 101 E CA 0.939 57.299 56.400 -0.066 0.000 0.814 101 E CB -0.178 29.271 29.700 -0.418 0.000 0.752 101 E HN 0.209 nan 8.360 nan 0.000 0.466 102 Q N 0.232 119.946 119.800 -0.143 0.000 2.425 102 Q HA 0.040 4.379 4.340 -0.002 0.000 0.204 102 Q C 0.090 176.021 176.000 -0.116 0.000 0.933 102 Q CA 0.311 56.044 55.803 -0.116 0.000 0.939 102 Q CB 0.364 29.027 28.738 -0.125 0.000 1.044 102 Q HN 0.200 nan 8.270 nan 0.000 0.513 103 K N 0.244 120.540 120.400 -0.172 0.000 3.230 103 K HA -0.098 4.221 4.320 -0.002 0.000 0.285 103 K C -0.558 175.968 176.600 -0.123 0.000 1.196 103 K CA 0.349 56.520 56.287 -0.193 0.000 0.838 103 K CB -1.965 30.449 32.500 -0.144 0.000 1.262 103 K HN 0.067 nan 8.250 nan 0.000 0.492 104 S N 0.334 115.967 115.700 -0.112 0.000 2.562 104 S HA 0.145 4.614 4.470 -0.002 0.000 0.281 104 S C 1.240 175.782 174.600 -0.097 0.000 1.333 104 S CA -0.225 57.928 58.200 -0.079 0.000 1.052 104 S CB 1.560 64.715 63.200 -0.075 0.000 0.884 104 S HN 0.455 nan 8.310 nan 0.000 0.506 105 R N 1.662 122.073 120.500 -0.149 0.000 2.279 105 R HA 0.285 4.624 4.340 -0.002 0.000 0.195 105 R C 0.587 176.862 176.300 -0.041 0.000 0.905 105 R CA 0.548 56.506 56.100 -0.237 0.000 1.044 105 R CB 0.087 29.945 30.300 -0.736 0.000 1.056 105 R HN 0.656 nan 8.270 nan 0.000 0.535 106 G N -0.311 108.517 108.800 0.046 0.000 2.571 106 G HA2 0.578 4.537 3.960 -0.002 0.000 0.304 106 G HA3 0.578 4.537 3.960 -0.002 0.000 0.304 106 G C -1.757 173.262 174.900 0.197 0.000 1.314 106 G CA -0.516 44.703 45.100 0.198 0.000 0.975 106 G HN 0.002 nan 8.290 nan 0.000 0.485 107 V N 1.196 121.275 119.914 0.275 0.000 2.531 107 V HA 0.480 4.599 4.120 -0.002 0.000 0.301 107 V C -0.421 175.784 176.094 0.184 0.000 1.034 107 V CA -0.683 61.775 62.300 0.264 0.000 0.865 107 V CB 1.734 33.837 31.823 0.466 0.000 0.995 107 V HN 0.569 nan 8.190 nan 0.000 0.424 108 V N 6.215 126.166 119.914 0.061 0.000 2.384 108 V HA 0.508 4.627 4.120 -0.002 0.000 0.287 108 V C -0.098 175.837 176.094 -0.266 0.000 1.020 108 V CA -0.352 61.904 62.300 -0.073 0.000 0.850 108 V CB 1.550 33.184 31.823 -0.315 0.000 0.987 108 V HN 0.908 nan 8.190 nan 0.000 0.436 109 M N 6.032 125.436 119.600 -0.327 0.000 2.181 109 M HA 0.517 4.996 4.480 -0.002 0.000 0.323 109 M C -0.636 175.506 176.300 -0.262 0.000 1.004 109 M CA -0.386 54.561 55.300 -0.588 0.000 0.941 109 M CB 1.229 33.481 32.600 -0.581 0.000 1.579 109 M HN 0.570 nan 8.290 nan 0.000 0.427 110 L N 4.535 125.542 121.223 -0.359 0.000 2.808 110 L HA 0.284 4.623 4.340 -0.002 0.000 0.246 110 L C 0.251 177.019 176.870 -0.170 0.000 1.153 110 L CA -0.361 54.325 54.840 -0.257 0.000 0.956 110 L CB -0.506 41.225 42.059 -0.546 0.000 1.270 110 L HN 0.717 nan 8.230 nan 0.000 0.528 111 N N -0.212 118.456 118.700 -0.054 0.000 2.577 111 N HA 0.447 5.186 4.740 -0.002 0.000 0.285 111 N C -0.693 174.972 175.510 0.258 0.000 1.309 111 N CA -0.823 52.253 53.050 0.044 0.000 0.798 111 N CB 1.637 40.135 38.487 0.018 0.000 1.463 111 N HN -0.070 nan 8.380 nan 0.000 0.518 112 R N -0.315 120.327 120.500 0.238 0.000 2.643 112 R HA 0.320 4.659 4.340 -0.002 0.000 0.272 112 R C 1.607 178.058 176.300 0.252 0.000 0.995 112 R CA -0.816 55.471 56.100 0.311 0.000 1.032 112 R CB 1.585 32.014 30.300 0.216 0.000 1.126 112 R HN 0.514 nan 8.270 nan 0.000 0.505 113 V N -0.552 119.523 119.914 0.268 0.000 2.343 113 V HA -0.058 4.061 4.120 -0.002 0.000 0.247 113 V C 0.960 177.130 176.094 0.126 0.000 1.051 113 V CA 1.358 63.770 62.300 0.188 0.000 1.036 113 V CB -0.376 31.530 31.823 0.138 0.000 0.654 113 V HN 0.630 nan 8.190 nan 0.000 0.451 114 M N 1.053 120.723 119.600 0.116 0.000 2.227 114 M HA 0.514 4.993 4.480 -0.002 0.000 0.335 114 M C -1.077 175.281 176.300 0.096 0.000 1.053 114 M CA -0.158 55.196 55.300 0.089 0.000 0.973 114 M CB 1.409 34.049 32.600 0.068 0.000 1.623 114 M HN 0.410 nan 8.290 nan 0.000 0.434 115 E N 4.200 124.455 120.200 0.091 0.000 2.256 115 E HA 0.324 4.673 4.350 -0.002 0.000 0.268 115 E C -0.961 175.689 176.600 0.083 0.000 0.877 115 E CA -0.815 55.638 56.400 0.089 0.000 0.757 115 E CB 1.761 31.515 29.700 0.090 0.000 1.183 115 E HN 0.684 nan 8.360 nan 0.000 0.418 116 K N 1.095 121.540 120.400 0.075 0.000 3.071 116 K HA -0.284 4.035 4.320 -0.002 0.000 0.265 116 K C 0.643 177.281 176.600 0.062 0.000 1.060 116 K CA 0.628 56.956 56.287 0.069 0.000 0.767 116 K CB -1.513 31.035 32.500 0.081 0.000 1.241 116 K HN 1.094 nan 8.250 nan 0.000 0.486 117 G N -0.803 108.031 108.800 0.057 0.000 2.179 117 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.260 117 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.260 117 G C -0.060 174.869 174.900 0.049 0.000 0.977 117 G CA 0.453 45.581 45.100 0.048 0.000 0.641 117 G HN 0.698 nan 8.290 nan 0.000 0.533 118 S N -0.604 115.132 115.700 0.060 0.000 2.599 118 S HA 0.763 5.232 4.470 -0.002 0.000 0.287 118 S C -0.380 174.258 174.600 0.063 0.000 1.105 118 S CA -0.883 57.353 58.200 0.061 0.000 0.899 118 S CB 1.091 64.337 63.200 0.076 0.000 1.100 118 S HN 0.477 nan 8.310 nan 0.000 0.482 119 L N 4.576 125.829 121.223 0.050 0.000 2.268 119 L HA 0.448 4.787 4.340 -0.002 0.000 0.289 119 L C 0.995 177.893 176.870 0.048 0.000 1.064 119 L CA 0.113 54.980 54.840 0.045 0.000 0.824 119 L CB 0.936 43.009 42.059 0.023 0.000 1.202 119 L HN 0.794 nan 8.230 nan 0.000 0.433 120 K N 1.496 121.940 120.400 0.075 0.000 2.367 120 K HA 0.158 4.477 4.320 -0.002 0.000 0.194 120 K C 0.183 176.827 176.600 0.074 0.000 1.027 120 K CA 0.193 56.536 56.287 0.092 0.000 1.075 120 K CB 0.676 33.250 32.500 0.122 0.000 0.845 120 K HN 0.549 nan 8.250 nan 0.000 0.529 121 C N 0.300 119.643 119.300 0.072 0.000 3.247 121 C HA 0.581 5.040 4.460 -0.002 0.000 0.375 121 C C -0.822 174.217 174.990 0.081 0.000 1.102 121 C CA -0.966 58.101 59.018 0.081 0.000 1.227 121 C CB 0.899 28.761 27.740 0.202 0.000 1.586 121 C HN 0.466 nan 8.230 nan 0.000 0.544 122 A N 3.090 125.944 122.820 0.057 0.000 2.366 122 A HA 0.542 4.861 4.320 -0.002 0.000 0.249 122 A C 0.093 177.727 177.584 0.084 0.000 1.084 122 A CA 0.051 52.119 52.037 0.053 0.000 0.794 122 A CB 0.255 19.274 19.000 0.032 0.000 1.034 122 A HN 1.000 nan 8.150 nan 0.000 0.491 123 Q N 0.980 120.745 119.800 -0.058 0.000 2.641 123 Q HA 0.230 4.569 4.340 -0.002 0.000 0.225 123 Q C -0.223 175.648 176.000 -0.216 0.000 1.309 123 Q CA 0.367 55.984 55.803 -0.309 0.000 0.935 123 Q CB -0.647 27.884 28.738 -0.345 0.000 1.557 123 Q HN 0.710 nan 8.270 nan 0.000 0.563 124 Y N 1.017 121.288 120.300 -0.049 0.000 2.466 124 Y HA 0.318 4.867 4.550 -0.002 0.000 0.272 124 Y C -0.539 175.691 175.900 0.550 0.000 1.169 124 Y CA -1.141 57.097 58.100 0.230 0.000 1.285 124 Y CB -0.309 38.172 38.460 0.034 0.000 1.078 124 Y HN 0.394 nan 8.280 nan 0.000 0.523 125 W N 0.492 121.692 121.300 -0.167 0.000 2.950 125 W HA 0.789 5.448 4.660 -0.002 0.000 0.340 125 W C -3.197 173.249 176.519 -0.123 0.000 1.139 125 W CA -3.221 54.054 57.345 -0.118 0.000 1.188 125 W CB 0.846 30.095 29.460 -0.352 0.000 1.426 125 W HN -0.337 nan 8.180 nan 0.000 0.531 126 P HA 0.111 nan 4.420 nan 0.000 0.280 126 P C -0.247 176.981 177.300 -0.120 0.000 1.244 126 P CA 0.198 63.202 63.100 -0.160 0.000 0.784 126 P CB 1.718 33.372 31.700 -0.077 0.000 0.913 127 Q N 1.054 120.739 119.800 -0.192 0.000 2.398 127 Q HA 0.073 4.412 4.340 -0.002 0.000 0.204 127 Q C 0.147 176.137 176.000 -0.017 0.000 0.932 127 Q CA 0.866 56.618 55.803 -0.084 0.000 0.916 127 Q CB 0.234 28.884 28.738 -0.147 0.000 1.024 127 Q HN 0.475 nan 8.270 nan 0.000 0.504 128 K N -0.182 120.194 120.400 -0.040 0.000 2.427 128 K HA 0.185 4.504 4.320 -0.002 0.000 0.252 128 K C -0.342 176.242 176.600 -0.027 0.000 0.931 128 K CA -0.383 55.888 56.287 -0.026 0.000 0.793 128 K CB 1.859 34.337 32.500 -0.038 0.000 1.211 128 K HN -0.179 nan 8.250 nan 0.000 0.426 129 E N 1.577 121.767 120.200 -0.015 0.000 2.097 129 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 129 E C 1.403 177.985 176.600 -0.030 0.000 1.000 129 E CA 1.609 57.998 56.400 -0.018 0.000 0.804 129 E CB 0.163 29.856 29.700 -0.012 0.000 0.740 129 E HN 0.597 nan 8.360 nan 0.000 0.454 130 E N 0.757 120.938 120.200 -0.032 0.000 2.511 130 E HA -0.097 4.252 4.350 -0.002 0.000 0.196 130 E C -0.046 176.524 176.600 -0.050 0.000 1.066 130 E CA 0.570 56.947 56.400 -0.037 0.000 0.871 130 E CB 0.092 29.773 29.700 -0.032 0.000 0.863 130 E HN 0.077 nan 8.360 nan 0.000 0.520 131 K N 2.731 123.096 120.400 -0.059 0.000 2.606 131 K HA 0.095 4.414 4.320 -0.002 0.000 0.196 131 K C 0.045 176.588 176.600 -0.095 0.000 1.048 131 K CA -0.334 55.906 56.287 -0.077 0.000 1.017 131 K CB 0.958 33.410 32.500 -0.081 0.000 1.413 131 K HN 0.180 nan 8.250 nan 0.000 0.568 132 E N 2.730 122.871 120.200 -0.097 0.000 2.392 132 E HA 0.126 4.475 4.350 -0.002 0.000 0.256 132 E C -0.435 176.061 176.600 -0.173 0.000 1.145 132 E CA -0.037 56.292 56.400 -0.118 0.000 0.929 132 E CB 0.886 30.524 29.700 -0.102 0.000 0.998 132 E HN 0.235 nan 8.360 nan 0.000 0.442 133 M N 1.454 120.916 119.600 -0.230 0.000 2.364 133 M HA 0.391 4.870 4.480 -0.002 0.000 0.334 133 M C -0.502 175.486 176.300 -0.520 0.000 1.107 133 M CA -0.904 54.149 55.300 -0.412 0.000 0.988 133 M CB 1.611 33.908 32.600 -0.505 0.000 1.673 133 M HN 0.319 nan 8.290 nan 0.000 0.441 134 I N 3.077 123.314 120.570 -0.555 0.000 2.406 134 I HA 0.368 4.537 4.170 -0.002 0.000 0.290 134 I C -1.052 174.712 176.117 -0.587 0.000 0.999 134 I CA -0.491 60.550 61.300 -0.431 0.000 1.124 134 I CB 1.129 38.998 38.000 -0.219 0.000 1.289 134 I HN 0.570 nan 8.210 nan 0.000 0.441 135 F N 4.798 124.736 119.950 -0.021 0.000 2.313 135 F HA 0.358 4.884 4.527 -0.001 0.000 0.369 135 F C 1.624 177.420 175.800 -0.006 0.000 1.109 135 F CA -0.468 57.537 58.000 0.008 0.000 1.132 135 F CB 0.615 39.652 39.000 0.061 0.000 1.291 135 F HN 0.512 nan 8.300 nan 0.000 0.496 136 E N 1.455 121.703 120.200 0.081 0.000 2.072 136 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 136 E C 1.698 178.340 176.600 0.069 0.000 0.985 136 E CA 1.504 57.930 56.400 0.044 0.000 0.801 136 E CB 0.009 29.717 29.700 0.012 0.000 0.750 136 E HN 0.701 nan 8.360 nan 0.000 0.452 137 D N 0.491 120.948 120.400 0.095 0.000 2.133 137 D HA -0.175 4.464 4.640 -0.002 0.000 0.195 137 D C 1.790 178.151 176.300 0.102 0.000 0.997 137 D CA 2.083 56.140 54.000 0.095 0.000 0.840 137 D CB -0.647 40.212 40.800 0.098 0.000 0.947 137 D HN 0.250 nan 8.370 nan 0.000 0.452 138 T N -4.663 109.965 114.554 0.122 0.000 3.044 138 T HA 0.161 4.510 4.350 -0.002 0.000 0.260 138 T C 0.427 175.155 174.700 0.047 0.000 1.019 138 T CA -0.055 62.102 62.100 0.096 0.000 0.921 138 T CB -0.426 68.510 68.868 0.114 0.000 1.053 138 T HN 0.060 nan 8.240 nan 0.000 0.533 139 N N 0.761 119.491 118.700 0.050 0.000 2.727 139 N HA -0.115 4.624 4.740 -0.002 0.000 0.251 139 N C -1.102 174.380 175.510 -0.045 0.000 1.040 139 N CA 0.369 53.416 53.050 -0.005 0.000 0.712 139 N CB -1.782 36.682 38.487 -0.037 0.000 0.912 139 N HN 0.695 nan 8.380 nan 0.000 0.545 140 L N -0.446 120.804 121.223 0.046 0.000 2.370 140 L HA 0.536 4.875 4.340 -0.002 0.000 0.266 140 L C 0.274 177.200 176.870 0.094 0.000 1.002 140 L CA -0.849 54.011 54.840 0.035 0.000 0.818 140 L CB 2.131 44.261 42.059 0.118 0.000 1.325 140 L HN 0.078 nan 8.230 nan 0.000 0.418 141 K N 2.224 122.627 120.400 0.006 0.000 2.318 141 K HA 0.746 5.064 4.320 -0.002 0.000 0.249 141 K C -1.901 174.671 176.600 -0.046 0.000 0.942 141 K CA -0.683 55.582 56.287 -0.037 0.000 0.808 141 K CB 2.307 34.766 32.500 -0.070 0.000 1.189 141 K HN 0.408 nan 8.250 nan 0.000 0.428 142 L N 2.311 123.480 121.223 -0.091 0.000 2.439 142 L HA 0.495 4.834 4.340 -0.002 0.000 0.270 142 L C -1.640 175.155 176.870 -0.126 0.000 0.972 142 L CA 0.165 54.914 54.840 -0.151 0.000 0.836 142 L CB 2.284 44.206 42.059 -0.228 0.000 1.255 142 L HN 0.691 nan 8.230 nan 0.000 0.404 143 T N 5.185 119.679 114.554 -0.101 0.000 2.861 143 T HA 0.472 4.821 4.350 -0.002 0.000 0.287 143 T C -0.938 173.736 174.700 -0.043 0.000 1.003 143 T CA -0.410 61.650 62.100 -0.066 0.000 0.977 143 T CB 1.572 70.410 68.868 -0.050 0.000 0.996 143 T HN 0.549 nan 8.240 nan 0.000 0.448 144 L N 4.717 125.929 121.223 -0.019 0.000 2.361 144 L HA 0.294 4.633 4.340 -0.002 0.000 0.278 144 L C 0.612 177.481 176.870 -0.001 0.000 1.113 144 L CA 0.103 54.948 54.840 0.009 0.000 0.849 144 L CB -0.128 41.955 42.059 0.039 0.000 1.155 144 L HN 0.603 nan 8.230 nan 0.000 0.452 145 I N 2.308 122.877 120.570 -0.002 0.000 2.628 145 I HA 0.161 4.330 4.170 -0.002 0.000 0.255 145 I C 0.763 176.880 176.117 -0.000 0.000 1.119 145 I CA 0.980 62.278 61.300 -0.004 0.000 1.448 145 I CB -0.905 37.092 38.000 -0.005 0.000 1.133 145 I HN 0.783 nan 8.210 nan 0.000 0.438 146 S N 0.696 116.396 115.700 0.001 0.000 2.595 146 S HA 0.573 5.042 4.470 -0.002 0.000 0.270 146 S C -1.139 173.463 174.600 0.004 0.000 1.145 146 S CA -0.916 57.285 58.200 0.002 0.000 0.825 146 S CB 2.308 65.507 63.200 -0.002 0.000 1.107 146 S HN 0.280 nan 8.310 nan 0.000 0.461 147 E N 0.180 120.384 120.200 0.007 0.000 2.356 147 E HA 0.663 5.012 4.350 -0.002 0.000 0.275 147 E C -2.051 174.544 176.600 -0.008 0.000 0.904 147 E CA -0.853 55.550 56.400 0.005 0.000 0.757 147 E CB 1.885 31.607 29.700 0.035 0.000 1.232 147 E HN 0.426 nan 8.360 nan 0.000 0.442 148 D N 2.359 122.745 120.400 -0.023 0.000 2.462 148 D HA 0.326 4.965 4.640 -0.002 0.000 0.245 148 D C -1.129 175.116 176.300 -0.091 0.000 1.122 148 D CA -0.475 53.500 54.000 -0.043 0.000 0.864 148 D CB 0.878 41.661 40.800 -0.028 0.000 1.098 148 D HN 0.493 nan 8.370 nan 0.000 0.541 149 I N 4.430 124.941 120.570 -0.098 0.000 2.304 149 I HA 0.210 4.379 4.170 -0.002 0.000 0.291 149 I C 0.761 176.746 176.117 -0.219 0.000 1.018 149 I CA -0.606 60.611 61.300 -0.138 0.000 1.260 149 I CB 0.714 38.670 38.000 -0.072 0.000 1.390 149 I HN 0.013 nan 8.210 nan 0.000 0.475 150 K N 3.302 123.457 120.400 -0.410 0.000 2.393 150 K HA 0.374 4.693 4.320 -0.002 0.000 0.241 150 K C 1.168 177.574 176.600 -0.322 0.000 1.055 150 K CA -0.441 55.565 56.287 -0.470 0.000 0.951 150 K CB 1.091 33.025 32.500 -0.943 0.000 1.285 150 K HN 0.563 nan 8.250 nan 0.000 0.500 151 S N -0.421 115.177 115.700 -0.169 0.000 2.402 151 S HA -0.170 4.299 4.470 -0.002 0.000 0.229 151 S C 1.518 176.149 174.600 0.051 0.000 1.021 151 S CA 1.336 59.536 58.200 -0.000 0.000 0.974 151 S CB -0.461 62.817 63.200 0.129 0.000 0.800 151 S HN 0.693 nan 8.310 nan 0.000 0.484 152 Y N -0.152 120.079 120.300 -0.114 0.000 2.563 152 Y HA 0.593 5.142 4.550 -0.002 0.000 0.250 152 Y C -0.080 175.733 175.900 -0.145 0.000 1.126 152 Y CA -1.928 56.108 58.100 -0.108 0.000 1.231 152 Y CB -0.257 38.150 38.460 -0.089 0.000 1.288 152 Y HN 0.368 nan 8.280 nan 0.000 0.537 153 Y N -1.987 117.959 120.300 -0.589 0.000 2.609 153 Y HA 0.839 5.388 4.550 -0.001 0.000 0.336 153 Y C -1.337 174.439 175.900 -0.207 0.000 1.129 153 Y CA -1.800 56.036 58.100 -0.440 0.000 1.040 153 Y CB 1.318 39.506 38.460 -0.454 0.000 1.310 153 Y HN -0.119 nan 8.280 nan 0.000 0.460 154 T N 2.163 116.733 114.554 0.026 0.000 2.886 154 T HA 0.617 4.966 4.350 -0.002 0.000 0.292 154 T C -1.458 173.325 174.700 0.137 0.000 1.012 154 T CA -0.706 61.387 62.100 -0.012 0.000 0.982 154 T CB 1.799 70.680 68.868 0.020 0.000 1.018 154 T HN 0.623 nan 8.240 nan 0.000 0.451 155 V N 3.922 123.869 119.914 0.055 0.000 2.417 155 V HA 0.582 4.700 4.120 -0.002 0.000 0.291 155 V C -0.024 176.017 176.094 -0.089 0.000 1.024 155 V CA -0.846 61.420 62.300 -0.057 0.000 0.861 155 V CB 1.551 33.346 31.823 -0.047 0.000 0.985 155 V HN 0.706 nan 8.190 nan 0.000 0.436 156 R N 3.239 123.656 120.500 -0.137 0.000 2.740 156 R HA 0.599 4.938 4.340 -0.002 0.000 0.282 156 R C -0.989 175.248 176.300 -0.106 0.000 0.969 156 R CA -0.792 55.264 56.100 -0.072 0.000 0.918 156 R CB 2.300 32.582 30.300 -0.030 0.000 1.175 156 R HN 0.672 nan 8.270 nan 0.000 0.464 157 Q N 2.700 122.465 119.800 -0.059 0.000 2.314 157 Q HA 0.419 4.758 4.340 -0.002 0.000 0.259 157 Q C -0.748 175.239 176.000 -0.023 0.000 0.951 157 Q CA -0.392 55.384 55.803 -0.046 0.000 0.909 157 Q CB 1.732 30.452 28.738 -0.030 0.000 1.236 157 Q HN 0.300 nan 8.270 nan 0.000 0.444 158 L N 1.386 122.599 121.223 -0.016 0.000 2.333 158 L HA 0.524 4.863 4.340 -0.002 0.000 0.269 158 L C -0.238 176.619 176.870 -0.021 0.000 1.010 158 L CA -0.768 54.057 54.840 -0.026 0.000 0.818 158 L CB 1.932 43.962 42.059 -0.049 0.000 1.306 158 L HN 0.592 nan 8.230 nan 0.000 0.430 159 E N 2.198 122.378 120.200 -0.033 0.000 2.129 159 E HA 0.415 4.764 4.350 -0.002 0.000 0.268 159 E C -1.646 174.941 176.600 -0.021 0.000 0.900 159 E CA -0.800 55.596 56.400 -0.006 0.000 0.755 159 E CB 1.786 31.488 29.700 0.003 0.000 1.117 159 E HN 0.353 nan 8.360 nan 0.000 0.410 160 L N 4.287 125.535 121.223 0.041 0.000 2.282 160 L HA 0.433 4.772 4.340 -0.002 0.000 0.288 160 L C -0.869 176.113 176.870 0.187 0.000 1.033 160 L CA -0.160 54.722 54.840 0.071 0.000 0.807 160 L CB 1.514 43.674 42.059 0.168 0.000 1.209 160 L HN 0.628 nan 8.230 nan 0.000 0.423 161 E N 3.594 123.820 120.200 0.042 0.000 2.187 161 E HA 0.248 4.597 4.350 -0.002 0.000 0.268 161 E C -1.057 175.370 176.600 -0.288 0.000 0.896 161 E CA -0.800 55.578 56.400 -0.036 0.000 0.766 161 E CB 1.107 30.789 29.700 -0.029 0.000 1.142 161 E HN 0.614 nan 8.360 nan 0.000 0.408 162 N N 5.155 123.482 118.700 -0.622 0.000 2.402 162 N HA 0.066 4.805 4.740 -0.002 0.000 0.252 162 N C 0.622 175.934 175.510 -0.330 0.000 1.118 162 N CA 0.108 52.695 53.050 -0.773 0.000 0.945 162 N CB 0.633 38.367 38.487 -1.255 0.000 1.147 162 N HN 0.678 nan 8.380 nan 0.000 0.495 163 L N 2.224 123.311 121.223 -0.225 0.000 2.275 163 L HA -0.100 4.239 4.340 -0.002 0.000 0.215 163 L C 1.810 178.622 176.870 -0.098 0.000 1.119 163 L CA 0.854 55.620 54.840 -0.123 0.000 0.790 163 L CB -0.296 41.711 42.059 -0.087 0.000 0.919 163 L HN 0.497 nan 8.230 nan 0.000 0.443 164 T N -1.357 113.126 114.554 -0.119 0.000 2.821 164 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 164 T C 1.798 176.470 174.700 -0.047 0.000 1.046 164 T CA 1.947 64.004 62.100 -0.072 0.000 1.139 164 T CB -0.167 68.658 68.868 -0.073 0.000 0.871 164 T HN 0.536 nan 8.240 nan 0.000 0.454 165 T N -1.433 113.087 114.554 -0.056 0.000 2.985 165 T HA 0.213 4.562 4.350 -0.002 0.000 0.254 165 T C 0.843 175.547 174.700 0.006 0.000 1.021 165 T CA -0.069 62.029 62.100 -0.003 0.000 0.957 165 T CB 0.011 68.906 68.868 0.045 0.000 1.047 165 T HN 0.377 nan 8.240 nan 0.000 0.511 166 Q N 0.524 120.310 119.800 -0.024 0.000 2.406 166 Q HA -0.177 4.162 4.340 -0.002 0.000 0.236 166 Q C -0.787 175.241 176.000 0.047 0.000 0.799 166 Q CA 0.959 56.760 55.803 -0.003 0.000 1.286 166 Q CB -1.817 26.924 28.738 0.005 0.000 1.615 166 Q HN 0.749 nan 8.270 nan 0.000 0.621 167 E N 1.349 121.609 120.200 0.100 0.000 2.373 167 E HA 0.256 4.605 4.350 -0.002 0.000 0.267 167 E C 0.438 177.217 176.600 0.299 0.000 1.032 167 E CA 0.666 57.203 56.400 0.228 0.000 0.889 167 E CB 0.707 30.652 29.700 0.408 0.000 0.984 167 E HN 0.243 nan 8.360 nan 0.000 0.425 168 T N 0.806 115.516 114.554 0.260 0.000 2.908 168 T HA 0.674 5.023 4.350 -0.002 0.000 0.290 168 T C -0.200 174.632 174.700 0.221 0.000 1.034 168 T CA -1.122 61.128 62.100 0.250 0.000 1.010 168 T CB 1.514 70.456 68.868 0.124 0.000 1.068 168 T HN 0.361 nan 8.240 nan 0.000 0.481 169 R N 0.555 121.182 120.500 0.211 0.000 2.725 169 R HA 0.449 4.788 4.340 -0.002 0.000 0.277 169 R C -0.983 175.356 176.300 0.065 0.000 0.987 169 R CA -0.866 55.279 56.100 0.076 0.000 0.901 169 R CB 2.400 32.676 30.300 -0.041 0.000 1.207 169 R HN 0.839 nan 8.270 nan 0.000 0.463 170 E N 3.279 123.494 120.200 0.025 0.000 2.223 170 E HA 0.182 4.531 4.350 -0.002 0.000 0.282 170 E C -0.582 176.025 176.600 0.012 0.000 1.046 170 E CA -0.399 56.011 56.400 0.017 0.000 0.857 170 E CB 0.638 30.342 29.700 0.007 0.000 1.055 170 E HN 0.259 nan 8.360 nan 0.000 0.409 171 I N 5.262 125.856 120.570 0.041 0.000 2.404 171 I HA 0.262 4.431 4.170 -0.002 0.000 0.293 171 I C -0.341 175.809 176.117 0.054 0.000 0.992 171 I CA -0.926 60.423 61.300 0.082 0.000 1.149 171 I CB 1.170 39.297 38.000 0.212 0.000 1.315 171 I HN 0.574 nan 8.210 nan 0.000 0.446 172 L N 5.612 126.853 121.223 0.029 0.000 2.309 172 L HA 0.378 4.717 4.340 -0.002 0.000 0.282 172 L C -0.033 176.738 176.870 -0.165 0.000 1.036 172 L CA -0.280 54.475 54.840 -0.140 0.000 0.806 172 L CB 1.104 43.027 42.059 -0.227 0.000 1.220 172 L HN 0.559 nan 8.230 nan 0.000 0.429 173 H N 4.013 122.824 119.070 -0.431 0.000 2.539 173 H HA 0.359 4.914 4.556 -0.002 0.000 0.332 173 H C -1.546 173.498 175.328 -0.474 0.000 1.031 173 H CA -0.498 55.377 56.048 -0.290 0.000 1.206 173 H CB 1.186 30.802 29.762 -0.242 0.000 1.446 173 H HN 0.316 nan 8.280 nan 0.000 0.496 174 F N 4.531 124.337 119.950 -0.239 0.000 2.375 174 F HA 0.196 4.723 4.527 -0.001 0.000 0.361 174 F C 0.313 176.153 175.800 0.067 0.000 1.117 174 F CA -0.577 57.394 58.000 -0.049 0.000 1.037 174 F CB 0.824 39.725 39.000 -0.163 0.000 1.192 174 F HN 0.540 nan 8.300 nan 0.000 0.452 175 H N 3.782 122.936 119.070 0.140 0.000 2.638 175 H HA 0.227 4.782 4.556 -0.002 0.000 0.303 175 H C -1.402 174.015 175.328 0.147 0.000 1.034 175 H CA -0.918 55.130 56.048 0.000 0.000 1.225 175 H CB 0.752 30.447 29.762 -0.112 0.000 1.394 175 H HN 0.616 nan 8.280 nan 0.000 0.477 176 Y N 4.980 125.295 120.300 0.026 0.000 2.452 176 Y HA 0.024 4.573 4.550 -0.001 0.000 0.348 176 Y C 1.183 177.026 175.900 -0.096 0.000 0.985 176 Y CA -0.023 57.927 58.100 -0.250 0.000 1.214 176 Y CB 0.983 39.079 38.460 -0.606 0.000 1.136 176 Y HN 0.728 nan 8.280 nan 0.000 0.523 177 T N -1.500 113.041 114.554 -0.023 0.000 3.086 177 T HA 0.019 4.368 4.350 -0.002 0.000 0.250 177 T C 0.762 175.557 174.700 0.158 0.000 1.074 177 T CA 0.662 62.730 62.100 -0.054 0.000 0.988 177 T CB -0.280 68.447 68.868 -0.236 0.000 0.988 177 T HN 0.610 nan 8.240 nan 0.000 0.530 178 T N -2.197 112.564 114.554 0.345 0.000 3.415 178 T HA 0.275 4.624 4.350 -0.002 0.000 0.282 178 T C -0.795 174.146 174.700 0.403 0.000 1.007 178 T CA -0.789 61.496 62.100 0.308 0.000 0.958 178 T CB -0.409 68.607 68.868 0.247 0.000 1.171 178 T HN 0.368 nan 8.240 nan 0.000 0.500 179 W N 3.919 125.312 121.300 0.156 0.000 2.282 179 W HA 0.528 5.186 4.660 -0.002 0.000 0.322 179 W C -3.141 173.330 176.519 -0.079 0.000 1.011 179 W CA -3.450 53.842 57.345 -0.088 0.000 1.392 179 W CB 1.117 30.340 29.460 -0.395 0.000 1.215 179 W HN 0.086 nan 8.180 nan 0.000 0.394 180 P HA -0.026 nan 4.420 nan 0.000 0.271 180 P C -0.204 177.157 177.300 0.101 0.000 1.218 180 P CA 0.218 63.417 63.100 0.164 0.000 0.780 180 P CB 0.805 32.580 31.700 0.126 0.000 0.901 181 D N 1.730 122.140 120.400 0.017 0.000 2.443 181 D HA 0.006 4.645 4.640 -0.002 0.000 0.239 181 D C 0.298 176.614 176.300 0.027 0.000 1.136 181 D CA 0.219 54.148 54.000 -0.117 0.000 0.879 181 D CB -0.251 40.501 40.800 -0.080 0.000 1.195 181 D HN 0.360 nan 8.370 nan 0.000 0.443 182 F N -0.301 119.616 119.950 -0.056 0.000 3.069 182 F HA -0.223 4.303 4.527 -0.002 0.000 0.285 182 F C 1.045 176.838 175.800 -0.012 0.000 0.827 182 F CA 0.802 58.776 58.000 -0.042 0.000 1.108 182 F CB -1.455 37.520 39.000 -0.042 0.000 1.252 182 F HN 0.374 nan 8.300 nan 0.000 0.483 183 G N -0.707 108.177 108.800 0.140 0.000 3.175 183 G HA2 0.783 4.742 3.960 -0.002 0.000 0.255 183 G HA3 0.783 4.742 3.960 -0.002 0.000 0.255 183 G C -0.735 174.260 174.900 0.157 0.000 1.352 183 G CA -0.126 45.044 45.100 0.116 0.000 1.037 183 G HN 0.620 nan 8.290 nan 0.000 0.556 184 V N -3.066 116.778 119.914 -0.117 0.000 3.074 184 V HA 0.787 4.906 4.120 -0.002 0.000 0.314 184 V C -2.780 172.715 176.094 -0.997 0.000 1.117 184 V CA -2.529 59.395 62.300 -0.625 0.000 1.014 184 V CB 1.625 33.062 31.823 -0.643 0.000 1.057 184 V HN 0.533 nan 8.190 nan 0.000 0.438 185 P HA 0.122 nan 4.420 nan 0.000 0.269 185 P C 0.779 177.747 177.300 -0.554 0.000 1.217 185 P CA 0.153 62.567 63.100 -1.142 0.000 0.783 185 P CB 0.528 31.518 31.700 -1.184 0.000 0.898 186 E N 0.965 121.003 120.200 -0.270 0.000 2.160 186 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 186 E C -0.106 176.452 176.600 -0.071 0.000 0.991 186 E CA 0.994 57.306 56.400 -0.146 0.000 0.810 186 E CB 0.110 29.735 29.700 -0.125 0.000 0.742 186 E HN 0.520 nan 8.360 nan 0.000 0.466 187 S N -2.418 113.268 115.700 -0.023 0.000 2.565 187 S HA 0.289 4.758 4.470 -0.002 0.000 0.269 187 S C -2.515 172.184 174.600 0.166 0.000 1.153 187 S CA -1.259 56.980 58.200 0.065 0.000 0.835 187 S CB 1.761 64.950 63.200 -0.018 0.000 1.122 187 S HN -0.233 nan 8.310 nan 0.000 0.462 188 P HA -0.133 nan 4.420 nan 0.000 0.216 188 P C 1.648 178.817 177.300 -0.219 0.000 1.154 188 P CA 2.508 65.489 63.100 -0.199 0.000 0.865 188 P CB -0.202 31.274 31.700 -0.374 0.000 0.789 189 A N -0.818 121.869 122.820 -0.222 0.000 1.902 189 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 189 A C 2.369 179.870 177.584 -0.138 0.000 1.181 189 A CA 2.304 54.175 52.037 -0.277 0.000 0.623 189 A CB -1.538 17.445 19.000 -0.029 0.000 0.818 189 A HN 0.148 nan 8.150 nan 0.000 0.443 190 S N -1.155 114.504 115.700 -0.068 0.000 2.368 190 S HA -0.124 4.345 4.470 -0.002 0.000 0.225 190 S C 1.675 176.398 174.600 0.204 0.000 1.030 190 S CA 1.464 59.629 58.200 -0.059 0.000 0.999 190 S CB -0.508 62.493 63.200 -0.331 0.000 0.844 190 S HN 0.639 nan 8.310 nan 0.000 0.459 191 F N 2.229 122.223 119.950 0.072 0.000 2.113 191 F HA -0.015 4.511 4.527 -0.001 0.000 0.297 191 F C 1.796 177.666 175.800 0.117 0.000 1.103 191 F CA 1.247 59.345 58.000 0.164 0.000 1.248 191 F CB -0.395 38.673 39.000 0.114 0.000 0.999 191 F HN 0.072 nan 8.300 nan 0.000 0.475 192 L N 0.191 121.296 121.223 -0.197 0.000 2.093 192 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 192 L C 2.244 178.904 176.870 -0.351 0.000 1.085 192 L CA 1.508 56.026 54.840 -0.536 0.000 0.755 192 L CB -0.936 40.287 42.059 -1.393 0.000 0.904 192 L HN 0.240 nan 8.230 nan 0.000 0.435 193 N N 0.430 119.040 118.700 -0.150 0.000 2.069 193 N HA -0.291 4.448 4.740 -0.002 0.000 0.191 193 N C 1.772 177.284 175.510 0.003 0.000 1.031 193 N CA 1.610 54.699 53.050 0.065 0.000 0.852 193 N CB -0.250 38.358 38.487 0.201 0.000 1.018 193 N HN 0.264 nan 8.380 nan 0.000 0.423 194 F N 0.260 120.100 119.950 -0.184 0.000 2.113 194 F HA -0.035 4.491 4.527 -0.002 0.000 0.297 194 F C 1.999 177.661 175.800 -0.230 0.000 1.103 194 F CA 0.849 58.637 58.000 -0.354 0.000 1.248 194 F CB -0.535 38.354 39.000 -0.186 0.000 0.999 194 F HN 0.157 nan 8.300 nan 0.000 0.475 195 L N -0.398 120.717 121.223 -0.180 0.000 2.083 195 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 195 L C 1.932 178.695 176.870 -0.178 0.000 1.083 195 L CA 1.864 56.555 54.840 -0.249 0.000 0.752 195 L CB -1.202 40.608 42.059 -0.414 0.000 0.899 195 L HN 0.115 nan 8.230 nan 0.000 0.433 196 F N -0.066 119.704 119.950 -0.301 0.000 2.325 196 F HA -0.089 4.437 4.527 -0.002 0.000 0.299 196 F C 2.425 178.077 175.800 -0.247 0.000 1.090 196 F CA 1.256 59.120 58.000 -0.227 0.000 1.392 196 F CB -0.652 38.263 39.000 -0.141 0.000 1.053 196 F HN 0.119 nan 8.300 nan 0.000 0.521 197 K N 0.674 120.980 120.400 -0.156 0.000 2.026 197 K HA -0.114 4.205 4.320 -0.002 0.000 0.208 197 K C 1.958 178.301 176.600 -0.428 0.000 1.048 197 K CA 1.471 57.623 56.287 -0.225 0.000 0.929 197 K CB -0.705 31.623 32.500 -0.287 0.000 0.713 197 K HN 0.090 nan 8.250 nan 0.000 0.439 198 V N 0.956 120.393 119.914 -0.795 0.000 2.295 198 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 198 V C 2.388 178.164 176.094 -0.530 0.000 1.049 198 V CA 2.158 63.797 62.300 -1.103 0.000 1.024 198 V CB -0.500 30.779 31.823 -0.907 0.000 0.648 198 V HN 0.313 nan 8.190 nan 0.000 0.447 199 R N -0.112 120.162 120.500 -0.376 0.000 2.091 199 R HA -0.183 4.156 4.340 -0.002 0.000 0.238 199 R C 2.325 178.515 176.300 -0.182 0.000 1.136 199 R CA 1.802 57.734 56.100 -0.281 0.000 0.959 199 R CB -0.329 29.724 30.300 -0.413 0.000 0.856 199 R HN 0.609 nan 8.270 nan 0.000 0.437 200 E N 0.183 120.293 120.200 -0.151 0.000 2.204 200 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 200 E C 1.900 178.497 176.600 -0.005 0.000 0.989 200 E CA 1.342 57.711 56.400 -0.052 0.000 0.824 200 E CB 0.028 29.724 29.700 -0.006 0.000 0.756 200 E HN 0.355 nan 8.360 nan 0.000 0.477 201 S N -0.629 115.069 115.700 -0.004 0.000 2.474 201 S HA -0.022 4.447 4.470 -0.002 0.000 0.235 201 S C 1.762 176.412 174.600 0.083 0.000 0.997 201 S CA 0.803 59.059 58.200 0.093 0.000 0.949 201 S CB 0.019 63.375 63.200 0.260 0.000 0.766 201 S HN 0.389 nan 8.310 nan 0.000 0.517 202 G N 0.396 109.221 108.800 0.042 0.000 2.205 202 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.261 202 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.261 202 G C 1.007 175.994 174.900 0.146 0.000 0.980 202 G CA 0.524 45.676 45.100 0.088 0.000 0.632 202 G HN 0.631 nan 8.290 nan 0.000 0.533 203 S N -0.129 115.618 115.700 0.078 0.000 2.440 203 S HA 0.038 4.507 4.470 -0.002 0.000 0.238 203 S C 1.905 176.548 174.600 0.071 0.000 1.010 203 S CA 1.293 59.530 58.200 0.061 0.000 0.972 203 S CB -0.135 63.114 63.200 0.082 0.000 0.774 203 S HN 0.546 nan 8.310 nan 0.000 0.501 204 L N 1.054 122.293 121.223 0.027 0.000 2.628 204 L HA 0.239 4.578 4.340 -0.002 0.000 0.229 204 L C 0.928 177.788 176.870 -0.016 0.000 1.137 204 L CA -0.301 54.531 54.840 -0.014 0.000 0.909 204 L CB -0.130 41.894 42.059 -0.059 0.000 1.137 204 L HN 0.113 nan 8.230 nan 0.000 0.470 205 S N 1.804 117.533 115.700 0.048 0.000 2.558 205 S HA 0.087 4.556 4.470 -0.002 0.000 0.288 205 S C -0.972 173.584 174.600 -0.074 0.000 1.318 205 S CA -0.999 57.182 58.200 -0.031 0.000 1.056 205 S CB 0.714 63.858 63.200 -0.094 0.000 0.853 205 S HN 0.101 nan 8.310 nan 0.000 0.505 206 P HA -0.013 nan 4.420 nan 0.000 0.234 206 P C 0.528 177.753 177.300 -0.126 0.000 1.167 206 P CA 0.573 63.611 63.100 -0.102 0.000 0.763 206 P CB 0.147 31.792 31.700 -0.091 0.000 0.835 207 E N -0.572 119.506 120.200 -0.205 0.000 2.358 207 E HA -0.059 4.290 4.350 -0.002 0.000 0.195 207 E C 0.440 176.857 176.600 -0.306 0.000 1.010 207 E CA 0.571 56.808 56.400 -0.272 0.000 0.856 207 E CB -0.424 29.069 29.700 -0.346 0.000 0.795 207 E HN 0.595 nan 8.360 nan 0.000 0.504 208 H N -0.808 118.225 119.070 -0.060 0.000 2.559 208 H HA 0.453 5.008 4.556 -0.002 0.000 0.343 208 H C 0.817 176.098 175.328 -0.078 0.000 1.209 208 H CA -0.469 55.539 56.048 -0.066 0.000 1.287 208 H CB 1.094 30.825 29.762 -0.053 0.000 1.650 208 H HN 0.021 nan 8.280 nan 0.000 0.567 209 G N 0.562 109.402 108.800 0.066 0.000 2.716 209 G HA2 0.129 4.088 3.960 -0.002 0.000 0.251 209 G HA3 0.129 4.088 3.960 -0.002 0.000 0.251 209 G C -2.337 172.551 174.900 -0.020 0.000 1.224 209 G CA -0.947 44.146 45.100 -0.012 0.000 0.891 209 G HN 0.371 nan 8.290 nan 0.000 0.561 210 P HA 0.133 nan 4.420 nan 0.000 0.271 210 P C 0.315 177.593 177.300 -0.036 0.000 1.216 210 P CA -0.402 62.653 63.100 -0.074 0.000 0.771 210 P CB 1.042 32.695 31.700 -0.078 0.000 0.864 211 V N 4.791 124.700 119.914 -0.008 0.000 2.763 211 V HA -0.010 4.109 4.120 -0.002 0.000 0.306 211 V C -0.085 176.050 176.094 0.068 0.000 1.059 211 V CA 0.123 62.455 62.300 0.053 0.000 1.138 211 V CB 0.653 32.544 31.823 0.114 0.000 0.940 211 V HN 0.183 nan 8.190 nan 0.000 0.489 212 V N 7.327 127.265 119.914 0.040 0.000 2.432 212 V HA 0.380 4.499 4.120 -0.002 0.000 0.275 212 V C -0.010 176.128 176.094 0.074 0.000 1.043 212 V CA -0.217 62.095 62.300 0.020 0.000 0.925 212 V CB 1.396 33.163 31.823 -0.094 0.000 0.985 212 V HN 0.687 nan 8.190 nan 0.000 0.466 213 V N 5.592 125.544 119.914 0.064 0.000 2.540 213 V HA 0.663 4.782 4.120 -0.002 0.000 0.302 213 V C -0.549 175.564 176.094 0.031 0.000 1.035 213 V CA -0.613 61.674 62.300 -0.023 0.000 0.873 213 V CB 1.758 33.548 31.823 -0.055 0.000 0.992 213 V HN 1.180 nan 8.190 nan 0.000 0.428 214 H N 2.022 121.033 119.070 -0.098 0.000 3.016 214 H HA 0.842 5.397 4.556 -0.002 0.000 0.362 214 H C -0.280 174.962 175.328 -0.144 0.000 1.233 214 H CA -0.278 55.711 56.048 -0.099 0.000 1.124 214 H CB 1.461 31.184 29.762 -0.065 0.000 1.850 214 H HN 0.789 nan 8.280 nan 0.000 0.549 215 C N 0.040 119.308 119.300 -0.052 0.000 4.334 215 C HA 0.632 5.091 4.460 -0.002 0.000 0.217 215 C C 1.546 176.592 174.990 0.094 0.000 3.698 215 C CA 0.248 59.193 59.018 -0.121 0.000 1.802 215 C CB 0.806 28.360 27.740 -0.310 0.000 4.505 215 C HN 0.803 nan 8.230 nan 0.000 0.490 216 S N 1.100 116.809 115.700 0.015 0.000 2.327 216 S HA 0.187 4.656 4.470 -0.002 0.000 0.213 216 S C 1.965 176.694 174.600 0.216 0.000 1.032 216 S CA 1.256 59.533 58.200 0.129 0.000 0.960 216 S CB -0.792 62.496 63.200 0.146 0.000 0.900 216 S HN 1.028 nan 8.310 nan 0.000 0.469 217 A N 0.242 123.146 122.820 0.139 0.000 2.178 217 A HA 0.492 4.811 4.320 -0.002 0.000 0.211 217 A C 1.576 179.192 177.584 0.054 0.000 1.157 217 A CA 0.830 52.970 52.037 0.171 0.000 0.780 217 A CB -0.781 18.187 19.000 -0.053 0.000 0.828 217 A HN 1.031 nan 8.150 nan 0.000 0.476 218 G N -0.258 108.537 108.800 -0.009 0.000 2.176 218 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.252 218 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.252 218 G C 0.646 175.513 174.900 -0.055 0.000 1.024 218 G CA 0.916 46.001 45.100 -0.025 0.000 0.755 218 G HN 1.368 nan 8.290 nan 0.000 0.507 219 I N -5.122 115.392 120.570 -0.093 0.000 4.399 219 I HA 0.448 4.617 4.170 -0.002 0.000 0.301 219 I C 1.900 177.954 176.117 -0.105 0.000 1.198 219 I CA 0.907 62.162 61.300 -0.076 0.000 1.315 219 I CB -0.365 37.608 38.000 -0.045 0.000 1.452 219 I HN 0.045 nan 8.210 nan 0.000 0.457 220 G N 1.676 110.358 108.800 -0.197 0.000 2.499 220 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.213 220 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.213 220 G C 1.674 176.408 174.900 -0.277 0.000 1.230 220 G CA 0.519 45.487 45.100 -0.219 0.000 0.813 220 G HN 0.206 nan 8.290 nan 0.000 0.542 221 R N 0.437 120.628 120.500 -0.515 0.000 2.066 221 R HA 0.013 4.351 4.340 -0.002 0.000 0.232 221 R C 3.040 179.000 176.300 -0.567 0.000 1.131 221 R CA 1.403 56.955 56.100 -0.914 0.000 0.955 221 R CB -0.418 29.008 30.300 -1.456 0.000 0.851 221 R HN 0.284 nan 8.270 nan 0.000 0.432 222 S N 0.107 115.587 115.700 -0.367 0.000 2.370 222 S HA -0.144 4.325 4.470 -0.002 0.000 0.226 222 S C 2.028 176.607 174.600 -0.036 0.000 1.033 222 S CA 1.439 59.534 58.200 -0.174 0.000 1.011 222 S CB -0.521 62.597 63.200 -0.137 0.000 0.852 222 S HN 0.639 nan 8.310 nan 0.000 0.457 223 G N 1.033 109.805 108.800 -0.047 0.000 2.422 223 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.218 223 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.218 223 G C 1.460 176.398 174.900 0.063 0.000 1.146 223 G CA 1.442 46.550 45.100 0.012 0.000 0.769 223 G HN 0.487 nan 8.290 nan 0.000 0.547 224 T N 0.694 115.301 114.554 0.089 0.000 2.708 224 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 224 T C 1.922 176.777 174.700 0.258 0.000 1.037 224 T CA 1.163 63.369 62.100 0.177 0.000 1.146 224 T CB -0.323 68.721 68.868 0.294 0.000 0.865 224 T HN 0.259 nan 8.240 nan 0.000 0.435 225 F N 1.125 121.226 119.950 0.253 0.000 2.069 225 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 225 F C 2.719 178.625 175.800 0.176 0.000 1.113 225 F CA 1.303 59.562 58.000 0.431 0.000 1.214 225 F CB -0.816 38.383 39.000 0.333 0.000 0.978 225 F HN 0.235 nan 8.300 nan 0.000 0.474 226 C N 0.400 119.769 119.300 0.114 0.000 2.432 226 C HA -0.154 4.305 4.460 -0.002 0.000 0.277 226 C C 2.723 177.588 174.990 -0.208 0.000 1.249 226 C CA 1.256 60.089 59.018 -0.309 0.000 1.725 226 C CB -1.675 25.831 27.740 -0.390 0.000 2.028 226 C HN 0.670 nan 8.230 nan 0.000 0.477 227 L N 2.089 123.277 121.223 -0.059 0.000 1.989 227 L HA 0.014 4.353 4.340 -0.002 0.000 0.211 227 L C 2.668 179.527 176.870 -0.018 0.000 1.071 227 L CA 2.760 57.593 54.840 -0.011 0.000 0.749 227 L CB -1.114 40.965 42.059 0.033 0.000 0.890 227 L HN 0.381 nan 8.230 nan 0.000 0.431 228 A N -0.923 121.889 122.820 -0.014 0.000 1.877 228 A HA -0.282 4.037 4.320 -0.002 0.000 0.216 228 A C 2.103 179.687 177.584 -0.000 0.000 1.186 228 A CA 1.919 53.957 52.037 0.001 0.000 0.620 228 A CB -1.089 17.949 19.000 0.064 0.000 0.822 228 A HN 0.596 nan 8.150 nan 0.000 0.443 229 D N -1.177 119.176 120.400 -0.077 0.000 2.097 229 D HA -0.115 4.524 4.640 -0.002 0.000 0.195 229 D C 1.955 178.273 176.300 0.030 0.000 0.989 229 D CA 1.998 55.948 54.000 -0.083 0.000 0.827 229 D CB -0.180 40.517 40.800 -0.173 0.000 0.966 229 D HN 0.339 nan 8.370 nan 0.000 0.456 230 T N -0.992 113.607 114.554 0.076 0.000 2.777 230 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 230 T C 2.177 176.911 174.700 0.057 0.000 1.040 230 T CA 1.166 63.336 62.100 0.117 0.000 1.141 230 T CB -0.570 68.388 68.868 0.150 0.000 0.868 230 T HN 0.298 nan 8.240 nan 0.000 0.444 231 C N 0.975 120.293 119.300 0.030 0.000 2.413 231 C HA 0.025 4.484 4.460 -0.002 0.000 0.276 231 C C 2.684 177.688 174.990 0.024 0.000 1.248 231 C CA 0.439 59.465 59.018 0.013 0.000 1.742 231 C CB -1.374 26.352 27.740 -0.023 0.000 2.017 231 C HN 0.518 nan 8.230 nan 0.000 0.481 232 L N 0.009 121.253 121.223 0.034 0.000 2.046 232 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 232 L C 2.536 179.435 176.870 0.048 0.000 1.077 232 L CA 0.997 55.874 54.840 0.062 0.000 0.747 232 L CB -0.665 41.449 42.059 0.091 0.000 0.896 232 L HN 0.314 nan 8.230 nan 0.000 0.432 233 L N -0.235 121.005 121.223 0.028 0.000 2.046 233 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 233 L C 2.321 179.203 176.870 0.020 0.000 1.077 233 L CA 1.671 56.520 54.840 0.015 0.000 0.747 233 L CB -0.409 41.655 42.059 0.009 0.000 0.896 233 L HN 0.088 nan 8.230 nan 0.000 0.432 234 L N -0.818 120.420 121.223 0.026 0.000 1.989 234 L HA -0.283 4.056 4.340 -0.002 0.000 0.211 234 L C 2.712 179.596 176.870 0.024 0.000 1.071 234 L CA 2.242 57.096 54.840 0.024 0.000 0.749 234 L CB -0.618 41.458 42.059 0.028 0.000 0.890 234 L HN 0.485 nan 8.230 nan 0.000 0.431 235 M N -2.042 117.575 119.600 0.029 0.000 2.296 235 M HA -0.139 4.340 4.480 -0.002 0.000 0.265 235 M C 1.665 177.983 176.300 0.031 0.000 1.064 235 M CA 1.822 57.141 55.300 0.030 0.000 1.109 235 M CB -0.592 32.030 32.600 0.036 0.000 1.396 235 M HN 0.024 nan 8.290 nan 0.000 0.430 236 D N 1.346 121.768 120.400 0.037 0.000 2.117 236 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 236 D C 1.985 178.293 176.300 0.014 0.000 0.982 236 D CA 1.387 55.406 54.000 0.032 0.000 0.828 236 D CB -0.013 40.811 40.800 0.040 0.000 0.967 236 D HN 0.336 nan 8.370 nan 0.000 0.464 237 K N 0.513 120.919 120.400 0.010 0.000 2.097 237 K HA -0.011 4.308 4.320 -0.002 0.000 0.206 237 K C 1.967 178.569 176.600 0.004 0.000 1.049 237 K CA 1.166 57.455 56.287 0.003 0.000 0.933 237 K CB -0.018 32.482 32.500 0.001 0.000 0.717 237 K HN 0.032 nan 8.250 nan 0.000 0.442 238 R N 0.186 120.691 120.500 0.008 0.000 2.254 238 R HA 0.151 4.490 4.340 -0.002 0.000 0.195 238 R C -0.181 176.123 176.300 0.006 0.000 0.957 238 R CA 0.056 56.161 56.100 0.008 0.000 1.024 238 R CB 0.258 30.565 30.300 0.012 0.000 0.952 238 R HN -0.043 nan 8.270 nan 0.000 0.484 239 K N 1.968 122.373 120.400 0.007 0.000 3.278 239 K HA -0.195 4.124 4.320 -0.002 0.000 0.270 239 K C -0.908 175.697 176.600 0.008 0.000 0.955 239 K CA 0.935 57.225 56.287 0.005 0.000 0.723 239 K CB -1.338 31.160 32.500 -0.004 0.000 1.382 239 K HN 0.284 nan 8.250 nan 0.000 0.461 240 D N -0.953 119.455 120.400 0.014 0.000 2.411 240 D HA 0.255 4.894 4.640 -0.002 0.000 0.239 240 D C -2.078 174.234 176.300 0.021 0.000 1.307 240 D CA -1.814 52.195 54.000 0.016 0.000 0.930 240 D CB 1.333 42.142 40.800 0.014 0.000 1.395 240 D HN -0.169 nan 8.370 nan 0.000 0.536 241 P HA -0.076 nan 4.420 nan 0.000 0.218 241 P C 1.213 178.528 177.300 0.024 0.000 1.148 241 P CA 0.774 63.889 63.100 0.026 0.000 0.822 241 P CB 0.413 32.131 31.700 0.030 0.000 0.784 242 S N -0.863 114.852 115.700 0.025 0.000 2.515 242 S HA -0.065 4.404 4.470 -0.002 0.000 0.231 242 S C 1.758 176.374 174.600 0.026 0.000 0.987 242 S CA 1.172 59.389 58.200 0.028 0.000 0.936 242 S CB -0.809 62.408 63.200 0.027 0.000 0.766 242 S HN 0.301 nan 8.310 nan 0.000 0.528 243 S N 0.151 115.865 115.700 0.022 0.000 2.562 243 S HA 0.139 4.608 4.470 -0.002 0.000 0.221 243 S C 0.464 175.078 174.600 0.022 0.000 0.975 243 S CA -0.245 57.968 58.200 0.022 0.000 0.918 243 S CB -0.086 63.126 63.200 0.020 0.000 0.772 243 S HN 0.129 nan 8.310 nan 0.000 0.531 244 V N 2.760 122.685 119.914 0.018 0.000 2.394 244 V HA 0.415 4.534 4.120 -0.002 0.000 0.282 244 V C -0.605 175.493 176.094 0.006 0.000 1.031 244 V CA -0.742 61.565 62.300 0.011 0.000 0.881 244 V CB 1.498 33.321 31.823 0.001 0.000 0.982 244 V HN 0.298 nan 8.190 nan 0.000 0.451 245 D N 4.477 124.884 120.400 0.012 0.000 2.472 245 D HA 0.346 4.985 4.640 -0.002 0.000 0.234 245 D C 0.961 177.262 176.300 0.001 0.000 1.088 245 D CA -0.289 53.722 54.000 0.019 0.000 0.882 245 D CB 1.134 41.958 40.800 0.039 0.000 1.037 245 D HN 0.431 nan 8.370 nan 0.000 0.520 246 I N 2.644 123.175 120.570 -0.065 0.000 2.286 246 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 246 I C 2.197 178.318 176.117 0.005 0.000 1.115 246 I CA 0.877 62.109 61.300 -0.114 0.000 1.392 246 I CB 0.087 37.837 38.000 -0.416 0.000 1.065 246 I HN 0.270 nan 8.210 nan 0.000 0.418 247 K N 0.744 121.189 120.400 0.077 0.000 2.097 247 K HA -0.189 4.130 4.320 -0.002 0.000 0.205 247 K C 2.162 178.826 176.600 0.106 0.000 1.050 247 K CA 1.001 57.371 56.287 0.138 0.000 0.938 247 K CB -0.145 32.461 32.500 0.175 0.000 0.718 247 K HN 0.220 nan 8.250 nan 0.000 0.442 248 K N 1.279 121.729 120.400 0.084 0.000 2.057 248 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 248 K C 1.966 178.620 176.600 0.090 0.000 1.049 248 K CA 1.108 57.443 56.287 0.079 0.000 0.931 248 K CB 0.064 32.604 32.500 0.065 0.000 0.714 248 K HN -0.087 nan 8.250 nan 0.000 0.440 249 V N 1.595 121.557 119.914 0.079 0.000 2.343 249 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 249 V C 2.284 178.447 176.094 0.116 0.000 1.051 249 V CA 1.464 63.819 62.300 0.091 0.000 1.036 249 V CB -0.459 31.401 31.823 0.063 0.000 0.654 249 V HN 0.357 nan 8.190 nan 0.000 0.451 250 L N -0.296 120.994 121.223 0.111 0.000 2.046 250 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 250 L C 2.181 179.140 176.870 0.149 0.000 1.077 250 L CA 1.831 56.751 54.840 0.134 0.000 0.747 250 L CB -0.593 41.555 42.059 0.148 0.000 0.896 250 L HN 0.201 nan 8.230 nan 0.000 0.432 251 L N -0.681 120.621 121.223 0.133 0.000 2.083 251 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 251 L C 2.562 179.524 176.870 0.153 0.000 1.083 251 L CA 1.411 56.325 54.840 0.124 0.000 0.752 251 L CB -0.529 41.585 42.059 0.091 0.000 0.899 251 L HN 0.346 nan 8.230 nan 0.000 0.433 252 E N 0.591 120.893 120.200 0.170 0.000 2.051 252 E HA -0.241 4.108 4.350 -0.002 0.000 0.192 252 E C 2.224 179.045 176.600 0.368 0.000 0.991 252 E CA 1.609 58.151 56.400 0.235 0.000 0.799 252 E CB -0.160 29.675 29.700 0.225 0.000 0.748 252 E HN 0.315 nan 8.360 nan 0.000 0.449 253 M N -0.270 119.525 119.600 0.325 0.000 2.108 253 M HA -0.141 4.338 4.480 -0.002 0.000 0.261 253 M C 2.294 178.838 176.300 0.407 0.000 1.066 253 M CA 1.593 57.119 55.300 0.377 0.000 1.107 253 M CB -0.256 32.474 32.600 0.215 0.000 1.356 253 M HN 0.007 nan 8.290 nan 0.000 0.406 254 R N 0.383 121.059 120.500 0.294 0.000 2.285 254 R HA -0.063 4.276 4.340 -0.002 0.000 0.213 254 R C 1.792 178.319 176.300 0.378 0.000 1.068 254 R CA 0.705 56.980 56.100 0.292 0.000 1.004 254 R CB -0.142 30.283 30.300 0.208 0.000 0.873 254 R HN 0.440 nan 8.270 nan 0.000 0.467 255 K N -0.493 120.072 120.400 0.275 0.000 2.283 255 K HA -0.095 4.224 4.320 -0.002 0.000 0.202 255 K C 1.052 177.751 176.600 0.166 0.000 1.048 255 K CA 1.143 57.532 56.287 0.170 0.000 0.948 255 K CB 0.092 32.464 32.500 -0.213 0.000 0.742 255 K HN 0.146 nan 8.250 nan 0.000 0.458 256 F N -0.104 120.127 119.950 0.469 0.000 2.622 256 F HA 0.205 4.730 4.527 -0.002 0.000 0.288 256 F C 0.866 176.788 175.800 0.204 0.000 1.120 256 F CA -0.219 57.976 58.000 0.326 0.000 1.423 256 F CB 0.544 39.652 39.000 0.179 0.000 1.127 256 F HN -0.204 nan 8.300 nan 0.000 0.588 257 R N 0.886 121.547 120.500 0.268 0.000 2.604 257 R HA 0.418 4.757 4.340 -0.002 0.000 0.270 257 R C -0.895 175.320 176.300 -0.142 0.000 1.052 257 R CA -0.771 55.230 56.100 -0.165 0.000 0.902 257 R CB 1.531 31.797 30.300 -0.057 0.000 1.233 257 R HN 0.093 nan 8.270 nan 0.000 0.455 258 M N 1.821 121.164 119.600 -0.429 0.000 2.240 258 M HA 0.415 4.894 4.480 -0.002 0.000 0.333 258 M C 0.854 177.145 176.300 -0.015 0.000 1.110 258 M CA 1.130 56.364 55.300 -0.111 0.000 1.173 258 M CB 0.881 33.396 32.600 -0.142 0.000 1.458 258 M HN 0.821 nan 8.290 nan 0.000 0.458 259 G N 1.955 110.792 108.800 0.060 0.000 2.148 259 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.254 259 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.254 259 G C -0.094 174.858 174.900 0.087 0.000 0.981 259 G CA 0.113 45.256 45.100 0.072 0.000 0.670 259 G HN 0.763 nan 8.290 nan 0.000 0.528 260 L N 0.717 121.993 121.223 0.089 0.000 2.513 260 L HA 0.416 4.755 4.340 -0.002 0.000 0.272 260 L C 1.341 178.295 176.870 0.140 0.000 1.187 260 L CA 0.006 54.898 54.840 0.087 0.000 0.895 260 L CB 0.156 42.272 42.059 0.094 0.000 1.147 260 L HN 0.337 nan 8.230 nan 0.000 0.483 261 I N 3.102 123.738 120.570 0.111 0.000 8.102 261 I HA -0.240 3.929 4.170 -0.002 0.000 0.126 261 I C 0.576 176.828 176.117 0.224 0.000 1.850 261 I CA 0.153 61.541 61.300 0.146 0.000 2.038 261 I CB -0.251 37.872 38.000 0.205 0.000 3.769 261 I HN 0.835 nan 8.210 nan 0.000 0.169 262 Q N 2.896 122.767 119.800 0.118 0.000 2.352 262 Q HA 0.142 4.481 4.340 -0.002 0.000 0.212 262 Q C 0.769 176.848 176.000 0.132 0.000 0.888 262 Q CA 1.272 57.199 55.803 0.207 0.000 0.934 262 Q CB 1.130 29.969 28.738 0.168 0.000 1.093 262 Q HN 0.864 nan 8.270 nan 0.000 0.523 263 T N -5.123 109.321 114.554 -0.183 0.000 2.883 263 T HA 0.632 4.981 4.350 -0.002 0.000 0.301 263 T C 0.784 174.968 174.700 -0.860 0.000 1.158 263 T CA -0.161 61.681 62.100 -0.431 0.000 1.007 263 T CB 1.698 70.493 68.868 -0.121 0.000 1.186 263 T HN -0.091 nan 8.240 nan 0.000 0.499 264 A N 0.873 123.203 122.820 -0.816 0.000 1.940 264 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 264 A C 1.878 179.304 177.584 -0.262 0.000 1.176 264 A CA 2.249 54.019 52.037 -0.446 0.000 0.631 264 A CB -1.186 17.781 19.000 -0.056 0.000 0.814 264 A HN 0.951 nan 8.150 nan 0.000 0.446 265 D N -1.013 119.249 120.400 -0.230 0.000 2.183 265 D HA -0.089 4.550 4.640 -0.002 0.000 0.203 265 D C 2.133 178.338 176.300 -0.159 0.000 0.969 265 D CA 1.089 54.957 54.000 -0.219 0.000 0.842 265 D CB -0.141 40.574 40.800 -0.141 0.000 0.957 265 D HN 0.582 nan 8.370 nan 0.000 0.484 266 Q N -0.577 119.151 119.800 -0.120 0.000 2.167 266 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 266 Q C 1.973 177.985 176.000 0.020 0.000 0.970 266 Q CA 0.594 56.387 55.803 -0.018 0.000 0.855 266 Q CB -0.009 28.733 28.738 0.006 0.000 0.911 266 Q HN 0.278 nan 8.270 nan 0.000 0.438 267 L N 0.945 122.150 121.223 -0.030 0.000 1.994 267 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 267 L C 2.364 179.245 176.870 0.018 0.000 1.071 267 L CA 1.819 56.728 54.840 0.115 0.000 0.745 267 L CB -0.458 41.758 42.059 0.262 0.000 0.892 267 L HN 0.045 nan 8.230 nan 0.000 0.431 268 R N -1.399 118.827 120.500 -0.457 0.000 2.096 268 R HA -0.283 4.056 4.340 -0.002 0.000 0.240 268 R C 2.387 178.546 176.300 -0.234 0.000 1.139 268 R CA 2.259 57.794 56.100 -0.942 0.000 0.952 268 R CB -0.713 28.708 30.300 -1.465 0.000 0.854 268 R HN 0.435 nan 8.270 nan 0.000 0.436 269 F N 1.059 120.853 119.950 -0.260 0.000 2.171 269 F HA -0.173 4.353 4.527 -0.001 0.000 0.300 269 F C 2.226 177.906 175.800 -0.199 0.000 1.090 269 F CA 1.873 59.738 58.000 -0.224 0.000 1.293 269 F CB -0.193 38.639 39.000 -0.281 0.000 1.013 269 F HN 0.005 nan 8.300 nan 0.000 0.486 270 S N -0.497 115.194 115.700 -0.014 0.000 2.368 270 S HA -0.227 4.242 4.470 -0.002 0.000 0.225 270 S C 1.745 176.285 174.600 -0.099 0.000 1.030 270 S CA 1.502 59.653 58.200 -0.082 0.000 0.999 270 S CB -0.747 62.483 63.200 0.050 0.000 0.844 270 S HN 0.458 nan 8.310 nan 0.000 0.459 271 Y N 1.850 122.096 120.300 -0.089 0.000 2.128 271 Y HA -0.084 4.464 4.550 -0.003 0.000 0.284 271 Y C 2.187 177.931 175.900 -0.261 0.000 1.154 271 Y CA 0.858 58.946 58.100 -0.019 0.000 1.149 271 Y CB -0.663 37.996 38.460 0.332 0.000 0.976 271 Y HN 0.157 nan 8.280 nan 0.000 0.505 272 L N -1.057 120.009 121.223 -0.262 0.000 2.042 272 L HA -0.295 4.044 4.340 -0.002 0.000 0.210 272 L C 2.638 179.198 176.870 -0.516 0.000 1.076 272 L CA 1.303 55.834 54.840 -0.516 0.000 0.749 272 L CB -0.893 40.803 42.059 -0.605 0.000 0.893 272 L HN 0.245 nan 8.230 nan 0.000 0.432 273 A N -0.600 121.821 122.820 -0.666 0.000 1.898 273 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 273 A C 2.292 179.724 177.584 -0.254 0.000 1.181 273 A CA 1.535 53.255 52.037 -0.529 0.000 0.620 273 A CB -0.671 17.955 19.000 -0.624 0.000 0.819 273 A HN 0.203 nan 8.150 nan 0.000 0.442 274 V N 0.071 119.867 119.914 -0.198 0.000 2.358 274 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 274 V C 2.387 178.442 176.094 -0.064 0.000 1.047 274 V CA 1.861 64.106 62.300 -0.092 0.000 1.035 274 V CB -0.652 31.110 31.823 -0.102 0.000 0.658 274 V HN 0.555 nan 8.190 nan 0.000 0.452 275 I N 0.161 120.666 120.570 -0.108 0.000 2.226 275 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 275 I C 2.618 178.709 176.117 -0.042 0.000 1.100 275 I CA 1.756 63.010 61.300 -0.078 0.000 1.374 275 I CB -0.244 37.668 38.000 -0.146 0.000 1.057 275 I HN 0.348 nan 8.210 nan 0.000 0.413 276 E N 1.323 121.470 120.200 -0.087 0.000 2.047 276 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 276 E C 2.182 178.880 176.600 0.163 0.000 0.987 276 E CA 1.666 58.068 56.400 0.003 0.000 0.799 276 E CB -0.567 29.068 29.700 -0.108 0.000 0.752 276 E HN 0.368 nan 8.360 nan 0.000 0.449 277 G N 0.095 108.944 108.800 0.082 0.000 2.448 277 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 277 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 277 G C 1.654 176.770 174.900 0.359 0.000 1.127 277 G CA 0.860 46.123 45.100 0.271 0.000 0.766 277 G HN 0.440 nan 8.290 nan 0.000 0.552 278 A N 0.895 123.837 122.820 0.203 0.000 2.024 278 A HA -0.027 4.292 4.320 -0.002 0.000 0.220 278 A C 2.281 179.967 177.584 0.170 0.000 1.164 278 A CA 1.889 54.024 52.037 0.164 0.000 0.643 278 A CB -0.307 18.744 19.000 0.086 0.000 0.806 278 A HN 0.417 nan 8.150 nan 0.000 0.451 279 K N -1.526 118.989 120.400 0.191 0.000 2.057 279 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 279 K C 1.776 178.463 176.600 0.144 0.000 1.049 279 K CA 1.659 58.031 56.287 0.142 0.000 0.931 279 K CB -0.347 32.237 32.500 0.139 0.000 0.714 279 K HN 0.547 nan 8.250 nan 0.000 0.440 280 F N 1.822 121.835 119.950 0.104 0.000 2.113 280 F HA -0.194 4.332 4.527 -0.002 0.000 0.297 280 F C 1.929 177.802 175.800 0.122 0.000 1.103 280 F CA 1.082 59.123 58.000 0.068 0.000 1.248 280 F CB -0.003 39.075 39.000 0.130 0.000 0.999 280 F HN -0.139 nan 8.300 nan 0.000 0.475 281 I N 0.531 121.270 120.570 0.282 0.000 2.194 281 I HA -0.309 3.860 4.170 -0.002 0.000 0.246 281 I C 1.930 178.025 176.117 -0.036 0.000 1.093 281 I CA 1.482 62.859 61.300 0.129 0.000 1.355 281 I CB -1.254 36.862 38.000 0.192 0.000 1.046 281 I HN 0.281 nan 8.210 nan 0.000 0.413 282 M N -0.228 119.363 119.600 -0.016 0.000 2.568 282 M HA 0.216 4.695 4.480 -0.002 0.000 0.226 282 M C 1.360 177.605 176.300 -0.091 0.000 1.148 282 M CA 0.563 55.838 55.300 -0.042 0.000 1.007 282 M CB -0.693 31.904 32.600 -0.005 0.000 1.651 282 M HN 0.461 nan 8.290 nan 0.000 0.488 283 G N 0.600 109.292 108.800 -0.180 0.000 2.175 283 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.182 283 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.182 283 G C -0.062 174.722 174.900 -0.193 0.000 1.003 283 G CA -0.124 44.847 45.100 -0.215 0.000 0.666 283 G HN 0.429 nan 8.290 nan 0.000 0.506 284 D N 1.508 121.812 120.400 -0.159 0.000 2.558 284 D HA 0.524 5.163 4.640 -0.002 0.000 0.221 284 D C 1.768 177.986 176.300 -0.137 0.000 1.143 284 D CA 0.443 54.373 54.000 -0.117 0.000 1.010 284 D CB 0.067 40.828 40.800 -0.065 0.000 1.068 284 D HN 0.145 nan 8.370 nan 0.000 0.511 285 S N 0.793 116.391 115.700 -0.171 0.000 2.387 285 S HA -0.249 4.220 4.470 -0.002 0.000 0.230 285 S C 2.090 176.688 174.600 -0.003 0.000 1.035 285 S CA 1.307 59.458 58.200 -0.081 0.000 1.014 285 S CB -0.292 62.869 63.200 -0.065 0.000 0.836 285 S HN 0.634 nan 8.310 nan 0.000 0.466 286 S N 2.263 117.917 115.700 -0.076 0.000 2.440 286 S HA -0.119 4.350 4.470 -0.002 0.000 0.238 286 S C 1.995 176.463 174.600 -0.221 0.000 1.010 286 S CA 1.084 59.218 58.200 -0.111 0.000 0.972 286 S CB -1.009 62.138 63.200 -0.088 0.000 0.774 286 S HN 0.564 nan 8.310 nan 0.000 0.501 287 V N -0.297 119.436 119.914 -0.302 0.000 2.594 287 V HA -0.186 3.933 4.120 -0.002 0.000 0.253 287 V C 2.652 178.020 176.094 -1.210 0.000 1.069 287 V CA 1.999 63.927 62.300 -0.621 0.000 1.082 287 V CB -1.482 30.011 31.823 -0.549 0.000 0.680 287 V HN 0.595 nan 8.190 nan 0.000 0.469 288 Q N 0.607 119.805 119.800 -1.004 0.000 2.061 288 Q HA -0.312 4.027 4.340 -0.002 0.000 0.204 288 Q C 2.103 177.828 176.000 -0.458 0.000 0.984 288 Q CA 2.509 57.723 55.803 -0.983 0.000 0.846 288 Q CB -0.261 28.111 28.738 -0.609 0.000 0.902 288 Q HN 0.778 nan 8.270 nan 0.000 0.421 289 D N -0.663 119.566 120.400 -0.285 0.000 2.178 289 D HA -0.145 4.494 4.640 -0.002 0.000 0.202 289 D C 1.857 178.081 176.300 -0.127 0.000 0.974 289 D CA 0.995 54.911 54.000 -0.140 0.000 0.841 289 D CB 0.203 40.954 40.800 -0.082 0.000 0.953 289 D HN 0.315 nan 8.370 nan 0.000 0.478 290 Q N -0.728 118.946 119.800 -0.210 0.000 2.084 290 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 290 Q C 1.751 177.746 176.000 -0.008 0.000 0.978 290 Q CA 1.055 56.783 55.803 -0.125 0.000 0.844 290 Q CB -0.135 28.510 28.738 -0.156 0.000 0.898 290 Q HN 0.494 nan 8.270 nan 0.000 0.426 291 W N 1.359 122.596 121.300 -0.105 0.000 2.363 291 W HA -0.099 4.559 4.660 -0.002 0.000 0.296 291 W C 2.077 178.545 176.519 -0.086 0.000 1.212 291 W CA 0.674 57.948 57.345 -0.118 0.000 1.260 291 W CB -0.759 28.594 29.460 -0.178 0.000 1.131 291 W HN 0.190 nan 8.180 nan 0.000 0.530 292 K N 0.563 121.054 120.400 0.151 0.000 2.057 292 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 292 K C 1.842 178.481 176.600 0.065 0.000 1.049 292 K CA 1.559 57.919 56.287 0.121 0.000 0.931 292 K CB -0.038 32.513 32.500 0.084 0.000 0.714 292 K HN -0.161 nan 8.250 nan 0.000 0.440 293 E N 0.960 121.173 120.200 0.021 0.000 2.051 293 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 293 E C 2.102 178.610 176.600 -0.153 0.000 0.991 293 E CA 1.115 57.506 56.400 -0.016 0.000 0.799 293 E CB -0.239 29.459 29.700 -0.003 0.000 0.748 293 E HN 0.377 nan 8.360 nan 0.000 0.449 294 L N 1.329 122.457 121.223 -0.158 0.000 2.275 294 L HA -0.100 4.239 4.340 -0.002 0.000 0.215 294 L C 2.438 178.960 176.870 -0.581 0.000 1.119 294 L CA 1.163 55.807 54.840 -0.327 0.000 0.790 294 L CB -0.377 41.627 42.059 -0.092 0.000 0.919 294 L HN 0.097 nan 8.230 nan 0.000 0.443 295 S N -1.883 113.642 115.700 -0.291 0.000 2.527 295 S HA -0.134 4.335 4.470 -0.002 0.000 0.222 295 S C 0.676 175.210 174.600 -0.110 0.000 0.985 295 S CA 0.043 58.123 58.200 -0.199 0.000 0.921 295 S CB -0.539 62.710 63.200 0.082 0.000 0.772 295 S HN 0.618 nan 8.310 nan 0.000 0.529 296 H N 1.528 120.653 119.070 0.093 0.000 2.655 296 H HA -0.172 4.383 4.556 -0.002 0.000 0.313 296 H C 1.066 176.492 175.328 0.164 0.000 1.141 296 H CA 0.839 56.944 56.048 0.094 0.000 1.138 296 H CB -2.130 27.658 29.762 0.044 0.000 1.446 296 H HN 0.876 nan 8.280 nan 0.000 0.415 297 E N -0.359 120.023 120.200 0.304 0.000 2.265 297 E HA -0.115 4.234 4.350 -0.002 0.000 0.196 297 E C 0.485 177.149 176.600 0.106 0.000 0.996 297 E CA 1.080 57.652 56.400 0.287 0.000 0.832 297 E CB 0.290 30.178 29.700 0.313 0.000 0.756 297 E HN 0.487 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.464 120.400 0.107 0.000 6.856 298 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 298 D CA 0.000 54.033 54.000 0.056 0.000 0.868 298 D CB 0.000 40.833 40.800 0.055 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683