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 3pgj_1_C DATA FIRST_RESID 5 DATA SEQUENCE IDQYAVFGNP INHSKSPFIH TLFARQTQQS MIYTAQCVPV DGFTEAAKHF DATA SEQUENCE FAQGGRGCNV TVPFKEEAYR FADRLTERAR LAGAVNTLKK LDDGEILGDN DATA SEQUENCE TDGEGLVQDL LAQQVLLKGA TILLIGAGGA ARGVLKPLLD QQPASITVTN DATA SEQUENCE RTFAKAEQLA ELVAAYGEVK AQAFEQLKQS YDVIINSTSX XXXXXXPAID DATA SEQUENCE PVIFSSRSVC YDMMYGKGYT VFNQWARQHG CAQAIDGLGM LVGQAAESFM DATA SEQUENCE LWRGLRPGTK QILRELRKNL E 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.105 176.117 -0.021 0.000 1.063 5 I CA 0.000 61.306 61.300 0.010 0.000 1.566 5 I CB 0.000 38.009 38.000 0.015 0.000 1.214 6 D N 6.111 126.512 120.400 0.001 0.000 2.256 6 D HA 0.288 4.925 4.640 -0.006 0.000 0.250 6 D C -0.252 175.975 176.300 -0.123 0.000 1.093 6 D CA -0.056 53.887 54.000 -0.095 0.000 0.882 6 D CB 1.279 42.056 40.800 -0.038 0.000 1.185 6 D HN 0.489 nan 8.370 nan 0.000 0.437 7 Q N 0.989 120.586 119.800 -0.337 0.000 2.245 7 Q HA 0.593 4.929 4.340 -0.006 0.000 0.256 7 Q C -1.247 174.435 176.000 -0.530 0.000 0.942 7 Q CA -0.714 54.926 55.803 -0.272 0.000 0.896 7 Q CB 1.426 30.041 28.738 -0.206 0.000 1.272 7 Q HN 0.357 nan 8.270 nan 0.000 0.442 8 Y N 0.079 120.280 120.300 -0.164 0.000 2.634 8 Y HA 0.861 5.409 4.550 -0.005 0.000 0.340 8 Y C -0.348 175.162 175.900 -0.650 0.000 1.058 8 Y CA -0.745 57.138 58.100 -0.361 0.000 1.081 8 Y CB 2.609 40.725 38.460 -0.573 0.000 1.295 8 Y HN 0.970 nan 8.280 nan 0.000 0.487 9 A N 0.130 122.396 122.820 -0.924 0.000 2.564 9 A HA 0.738 5.055 4.320 -0.006 0.000 0.291 9 A C -2.222 174.646 177.584 -1.192 0.000 1.102 9 A CA -0.680 50.598 52.037 -1.266 0.000 0.660 9 A CB 1.438 19.640 19.000 -1.329 0.000 1.283 9 A HN 0.753 nan 8.150 nan 0.000 0.430 10 V N 0.687 120.056 119.914 -0.907 0.000 2.483 10 V HA 0.749 4.865 4.120 -0.006 0.000 0.297 10 V C -1.884 173.949 176.094 -0.436 0.000 1.027 10 V CA -0.635 61.440 62.300 -0.375 0.000 0.855 10 V CB 0.824 32.694 31.823 0.079 0.000 0.995 10 V HN 0.672 nan 8.190 nan 0.000 0.424 11 F N 5.318 125.273 119.950 0.008 0.000 2.420 11 F HA 0.943 5.466 4.527 -0.007 0.000 0.342 11 F C 0.884 176.860 175.800 0.293 0.000 1.113 11 F CA 0.278 58.324 58.000 0.077 0.000 1.059 11 F CB 2.073 41.084 39.000 0.019 0.000 1.128 11 F HN 0.767 nan 8.300 nan 0.000 0.475 12 G N 1.718 110.841 108.800 0.539 0.000 2.488 12 G HA2 0.428 4.384 3.960 -0.006 0.000 0.301 12 G HA3 0.428 4.384 3.960 -0.006 0.000 0.301 12 G C -2.289 172.859 174.900 0.413 0.000 1.339 12 G CA -0.832 44.565 45.100 0.495 0.000 0.803 12 G HN 0.530 nan 8.290 nan 0.000 0.482 13 N N 0.706 119.500 118.700 0.158 0.000 2.752 13 N HA 0.378 5.115 4.740 -0.006 0.000 0.268 13 N C -2.939 172.576 175.510 0.008 0.000 1.190 13 N CA -0.841 52.270 53.050 0.101 0.000 0.897 13 N CB 2.549 41.108 38.487 0.119 0.000 1.515 13 N HN 0.449 nan 8.380 nan 0.000 0.567 14 P HA 0.312 nan 4.420 nan 0.000 0.276 14 P C 0.426 177.793 177.300 0.113 0.000 1.252 14 P CA -0.434 62.718 63.100 0.088 0.000 0.802 14 P CB 1.574 33.331 31.700 0.094 0.000 1.035 15 I N 0.517 121.152 120.570 0.108 0.000 4.181 15 I HA 0.030 4.197 4.170 -0.006 0.000 0.331 15 I C 1.451 177.617 176.117 0.083 0.000 1.312 15 I CA 0.160 61.527 61.300 0.112 0.000 1.146 15 I CB -0.589 37.471 38.000 0.100 0.000 1.074 15 I HN 0.093 nan 8.210 nan 0.000 0.402 16 N N 1.174 119.896 118.700 0.036 0.000 2.112 16 N HA -0.286 4.450 4.740 -0.006 0.000 0.200 16 N C 1.465 176.884 175.510 -0.152 0.000 1.011 16 N CA 2.147 55.144 53.050 -0.088 0.000 0.891 16 N CB -0.745 37.626 38.487 -0.193 0.000 1.060 16 N HN 0.503 nan 8.380 nan 0.000 0.478 17 H N -0.696 118.398 119.070 0.040 0.000 2.539 17 H HA 0.173 4.725 4.556 -0.006 0.000 0.267 17 H C 0.463 175.835 175.328 0.073 0.000 0.982 17 H CA -0.020 56.052 56.048 0.041 0.000 1.146 17 H CB 0.038 29.813 29.762 0.021 0.000 1.382 17 H HN 0.075 nan 8.280 nan 0.000 0.577 18 S N 1.118 116.924 115.700 0.177 0.000 2.560 18 S HA 0.020 4.486 4.470 -0.006 0.000 0.284 18 S C 1.106 175.801 174.600 0.159 0.000 1.327 18 S CA -0.153 58.156 58.200 0.181 0.000 1.055 18 S CB 0.652 63.963 63.200 0.184 0.000 0.868 18 S HN 0.388 nan 8.310 nan 0.000 0.506 19 K N 2.721 123.221 120.400 0.166 0.000 2.387 19 K HA 0.172 4.488 4.320 -0.006 0.000 0.203 19 K C 1.546 178.244 176.600 0.164 0.000 1.030 19 K CA -0.056 56.311 56.287 0.132 0.000 1.099 19 K CB 0.359 32.904 32.500 0.075 0.000 0.863 19 K HN 0.461 nan 8.250 nan 0.000 0.529 20 S N 1.916 117.737 115.700 0.202 0.000 2.382 20 S HA -0.053 4.413 4.470 -0.006 0.000 0.228 20 S C -1.123 173.522 174.600 0.074 0.000 1.027 20 S CA 1.032 59.359 58.200 0.212 0.000 0.991 20 S CB -0.670 62.759 63.200 0.382 0.000 0.823 20 S HN 0.196 nan 8.310 nan 0.000 0.469 21 P HA -0.064 nan 4.420 nan 0.000 0.216 21 P C 1.288 178.646 177.300 0.098 0.000 1.153 21 P CA 0.736 63.963 63.100 0.212 0.000 0.848 21 P CB -0.047 31.820 31.700 0.279 0.000 0.787 22 F N 0.279 120.210 119.950 -0.032 0.000 2.075 22 F HA -0.183 4.341 4.527 -0.006 0.000 0.297 22 F C 2.065 177.740 175.800 -0.209 0.000 1.113 22 F CA 1.529 59.475 58.000 -0.089 0.000 1.218 22 F CB -0.829 38.127 39.000 -0.073 0.000 0.984 22 F HN -0.260 nan 8.300 nan 0.000 0.472 23 I N -0.150 120.334 120.570 -0.143 0.000 2.099 23 I HA -0.382 3.784 4.170 -0.006 0.000 0.239 23 I C 2.504 178.102 176.117 -0.865 0.000 1.066 23 I CA 1.762 62.722 61.300 -0.567 0.000 1.324 23 I CB -0.944 36.764 38.000 -0.486 0.000 1.037 23 I HN 0.239 nan 8.210 nan 0.000 0.401 24 H N 0.095 118.889 119.070 -0.460 0.000 2.456 24 H HA -0.102 4.451 4.556 -0.006 0.000 0.296 24 H C 2.350 177.587 175.328 -0.151 0.000 1.079 24 H CA 1.750 57.670 56.048 -0.213 0.000 1.322 24 H CB -0.288 29.245 29.762 -0.382 0.000 1.388 24 H HN 0.376 nan 8.280 nan 0.000 0.538 25 T N 1.268 115.747 114.554 -0.125 0.000 2.777 25 T HA -0.054 4.292 4.350 -0.006 0.000 0.266 25 T C 2.420 177.003 174.700 -0.195 0.000 1.040 25 T CA 0.551 62.597 62.100 -0.089 0.000 1.141 25 T CB -0.153 68.653 68.868 -0.104 0.000 0.868 25 T HN 0.204 nan 8.240 nan 0.000 0.444 26 L N -0.283 120.688 121.223 -0.420 0.000 2.056 26 L HA -0.000 4.336 4.340 -0.006 0.000 0.207 26 L C 2.308 178.978 176.870 -0.333 0.000 1.078 26 L CA 1.156 55.731 54.840 -0.441 0.000 0.749 26 L CB -0.615 41.065 42.059 -0.632 0.000 0.901 26 L HN 0.198 nan 8.230 nan 0.000 0.433 27 F N 0.512 120.236 119.950 -0.377 0.000 2.126 27 F HA -0.213 4.310 4.527 -0.007 0.000 0.299 27 F C 2.656 178.224 175.800 -0.386 0.000 1.096 27 F CA 1.175 58.830 58.000 -0.575 0.000 1.255 27 F CB -1.138 37.139 39.000 -1.205 0.000 0.997 27 F HN 0.012 nan 8.300 nan 0.000 0.479 28 A N -0.579 122.285 122.820 0.074 0.000 2.015 28 A HA -0.154 4.162 4.320 -0.006 0.000 0.219 28 A C 2.218 179.868 177.584 0.109 0.000 1.163 28 A CA 1.396 53.577 52.037 0.239 0.000 0.646 28 A CB -0.573 18.596 19.000 0.282 0.000 0.806 28 A HN 0.217 nan 8.150 nan 0.000 0.448 29 R N -0.075 120.433 120.500 0.014 0.000 2.062 29 R HA -0.094 4.242 4.340 -0.006 0.000 0.231 29 R C 2.392 178.690 176.300 -0.003 0.000 1.136 29 R CA 2.085 58.177 56.100 -0.015 0.000 0.948 29 R CB -0.488 29.762 30.300 -0.083 0.000 0.845 29 R HN 0.714 nan 8.270 nan 0.000 0.430 30 Q N -1.009 118.779 119.800 -0.020 0.000 1.993 30 Q HA -0.114 4.223 4.340 -0.006 0.000 0.202 30 Q C 1.756 177.775 176.000 0.030 0.000 0.984 30 Q CA 2.088 57.887 55.803 -0.006 0.000 0.837 30 Q CB -0.250 28.477 28.738 -0.019 0.000 0.902 30 Q HN 0.514 nan 8.270 nan 0.000 0.423 31 T N -1.648 112.944 114.554 0.062 0.000 3.163 31 T HA -0.040 4.307 4.350 -0.006 0.000 0.260 31 T C 0.189 174.963 174.700 0.123 0.000 1.156 31 T CA 0.190 62.359 62.100 0.114 0.000 1.072 31 T CB -0.097 68.898 68.868 0.212 0.000 0.937 31 T HN 0.288 nan 8.240 nan 0.000 0.528 32 Q N 0.768 120.628 119.800 0.099 0.000 2.452 32 Q HA -0.145 4.192 4.340 -0.006 0.000 0.318 32 Q C -0.874 175.192 176.000 0.109 0.000 1.386 32 Q CA 0.246 56.101 55.803 0.086 0.000 0.872 32 Q CB -1.040 27.734 28.738 0.061 0.000 1.151 32 Q HN 0.620 nan 8.270 nan 0.000 0.417 33 Q N 0.290 120.184 119.800 0.156 0.000 2.278 33 Q HA 0.281 4.617 4.340 -0.006 0.000 0.257 33 Q C 0.022 176.105 176.000 0.138 0.000 0.928 33 Q CA -0.159 55.741 55.803 0.161 0.000 0.932 33 Q CB 2.001 30.882 28.738 0.238 0.000 1.221 33 Q HN 0.216 nan 8.270 nan 0.000 0.434 34 S N 5.104 120.868 115.700 0.106 0.000 3.065 34 S HA 0.408 4.875 4.470 -0.006 0.000 0.311 34 S C -0.142 174.527 174.600 0.116 0.000 1.204 34 S CA -0.180 58.075 58.200 0.092 0.000 1.040 34 S CB -0.756 62.482 63.200 0.063 0.000 1.436 34 S HN 0.545 nan 8.310 nan 0.000 0.532 35 M N 3.830 123.518 119.600 0.145 0.000 2.773 35 M HA 0.648 5.124 4.480 -0.006 0.000 0.270 35 M C -1.403 175.012 176.300 0.192 0.000 1.238 35 M CA -1.125 54.294 55.300 0.197 0.000 0.832 35 M CB 1.737 34.515 32.600 0.298 0.000 1.672 35 M HN 0.320 nan 8.290 nan 0.000 0.480 36 I N -1.214 119.485 120.570 0.216 0.000 2.934 36 I HA 0.833 5.000 4.170 -0.006 0.000 0.306 36 I C -2.123 174.164 176.117 0.283 0.000 1.110 36 I CA -0.890 60.528 61.300 0.196 0.000 1.019 36 I CB 2.569 40.636 38.000 0.110 0.000 1.227 36 I HN 0.868 nan 8.210 nan 0.000 0.434 37 Y N 2.705 123.062 120.300 0.096 0.000 2.362 37 Y HA 0.618 5.165 4.550 -0.005 0.000 0.326 37 Y C -0.832 175.082 175.900 0.022 0.000 1.083 37 Y CA -0.234 57.903 58.100 0.063 0.000 1.073 37 Y CB 1.891 40.397 38.460 0.078 0.000 1.211 37 Y HN 0.911 nan 8.280 nan 0.000 0.433 38 T N 1.807 116.297 114.554 -0.107 0.000 2.916 38 T HA 0.893 5.239 4.350 -0.006 0.000 0.292 38 T C -0.835 173.750 174.700 -0.191 0.000 1.064 38 T CA -0.891 61.177 62.100 -0.054 0.000 1.011 38 T CB 1.732 70.559 68.868 -0.068 0.000 1.152 38 T HN 0.923 nan 8.240 nan 0.000 0.510 39 A N 2.199 124.977 122.820 -0.070 0.000 2.253 39 A HA 0.612 4.928 4.320 -0.006 0.000 0.316 39 A C -0.156 177.359 177.584 -0.115 0.000 1.327 39 A CA -0.733 51.254 52.037 -0.084 0.000 0.917 39 A CB 0.336 19.360 19.000 0.039 0.000 1.162 39 A HN 0.641 nan 8.150 nan 0.000 0.535 40 Q N 1.537 121.205 119.800 -0.220 0.000 2.348 40 Q HA 0.247 4.583 4.340 -0.006 0.000 0.265 40 Q C -0.613 175.428 176.000 0.069 0.000 0.998 40 Q CA -0.230 55.512 55.803 -0.102 0.000 0.831 40 Q CB 1.685 30.304 28.738 -0.197 0.000 1.251 40 Q HN 0.741 nan 8.270 nan 0.000 0.456 41 C N 3.240 122.600 119.300 0.099 0.000 2.527 41 C HA 0.648 5.104 4.460 -0.006 0.000 0.396 41 C C 0.107 175.206 174.990 0.183 0.000 1.289 41 C CA -0.105 59.012 59.018 0.165 0.000 2.047 41 C CB -0.025 27.787 27.740 0.120 0.000 2.568 41 C HN 0.622 nan 8.230 nan 0.000 0.573 42 V N 7.711 127.781 119.914 0.260 0.000 2.735 42 V HA 0.453 4.569 4.120 -0.006 0.000 0.310 42 V C -2.129 174.123 176.094 0.263 0.000 1.061 42 V CA -1.447 60.953 62.300 0.167 0.000 0.913 42 V CB 1.993 33.797 31.823 -0.032 0.000 1.005 42 V HN 0.768 nan 8.190 nan 0.000 0.428 43 P HA 0.008 nan 4.420 nan 0.000 0.266 43 P C 0.933 178.419 177.300 0.309 0.000 1.195 43 P CA 0.336 63.542 63.100 0.177 0.000 0.768 43 P CB 0.730 32.484 31.700 0.090 0.000 0.838 44 V N 2.819 122.908 119.914 0.292 0.000 2.453 44 V HA -0.235 3.881 4.120 -0.006 0.000 0.252 44 V C 1.327 177.620 176.094 0.333 0.000 1.068 44 V CA 2.700 65.202 62.300 0.337 0.000 1.070 44 V CB -0.856 31.032 31.823 0.109 0.000 0.664 44 V HN 0.663 nan 8.190 nan 0.000 0.461 45 D N -0.654 119.861 120.400 0.192 0.000 2.328 45 D HA 0.151 4.787 4.640 -0.006 0.000 0.221 45 D C 1.196 177.560 176.300 0.107 0.000 1.072 45 D CA 0.865 54.949 54.000 0.141 0.000 0.850 45 D CB 0.022 40.875 40.800 0.088 0.000 0.922 45 D HN 0.506 nan 8.370 nan 0.000 0.516 46 G N -0.290 108.564 108.800 0.090 0.000 4.432 46 G HA2 0.138 4.095 3.960 -0.006 0.000 0.294 46 G HA3 0.138 4.095 3.960 -0.006 0.000 0.294 46 G C 0.181 174.995 174.900 -0.143 0.000 1.141 46 G CA -0.519 44.572 45.100 -0.014 0.000 0.895 46 G HN 0.132 nan 8.290 nan 0.000 0.548 47 F N 1.208 120.968 119.950 -0.318 0.000 2.084 47 F HA -0.044 4.480 4.527 -0.004 0.000 0.296 47 F C 2.541 178.043 175.800 -0.496 0.000 1.111 47 F CA 2.211 59.831 58.000 -0.634 0.000 1.224 47 F CB -0.177 38.348 39.000 -0.791 0.000 0.991 47 F HN 0.147 nan 8.300 nan 0.000 0.471 48 T N 0.662 115.095 114.554 -0.202 0.000 2.607 48 T HA -0.222 4.124 4.350 -0.006 0.000 0.267 48 T C 1.794 176.352 174.700 -0.237 0.000 1.049 48 T CA 1.837 63.831 62.100 -0.176 0.000 1.162 48 T CB -0.375 68.587 68.868 0.158 0.000 0.863 48 T HN 0.270 nan 8.240 nan 0.000 0.424 49 E N 1.032 121.142 120.200 -0.150 0.000 2.085 49 E HA -0.118 4.229 4.350 -0.006 0.000 0.194 49 E C 2.579 179.051 176.600 -0.213 0.000 0.994 49 E CA 1.253 57.585 56.400 -0.113 0.000 0.801 49 E CB -0.571 29.081 29.700 -0.081 0.000 0.743 49 E HN 0.520 nan 8.360 nan 0.000 0.453 50 A N 1.656 124.235 122.820 -0.401 0.000 1.865 50 A HA -0.159 4.157 4.320 -0.006 0.000 0.217 50 A C 2.471 179.654 177.584 -0.668 0.000 1.191 50 A CA 2.490 54.211 52.037 -0.525 0.000 0.623 50 A CB -0.764 17.806 19.000 -0.716 0.000 0.826 50 A HN 0.292 nan 8.150 nan 0.000 0.444 51 A N -0.356 121.825 122.820 -1.065 0.000 1.877 51 A HA -0.183 4.133 4.320 -0.006 0.000 0.216 51 A C 2.133 179.637 177.584 -0.134 0.000 1.186 51 A CA 1.898 53.364 52.037 -0.952 0.000 0.620 51 A CB -0.499 17.458 19.000 -1.739 0.000 0.822 51 A HN 0.555 nan 8.150 nan 0.000 0.443 52 K N -1.495 118.902 120.400 -0.004 0.000 2.032 52 K HA -0.225 4.092 4.320 -0.006 0.000 0.209 52 K C 2.104 178.795 176.600 0.151 0.000 1.048 52 K CA 1.806 58.237 56.287 0.240 0.000 0.927 52 K CB -0.412 32.213 32.500 0.208 0.000 0.712 52 K HN 0.748 nan 8.250 nan 0.000 0.441 53 H N 0.114 119.174 119.070 -0.017 0.000 2.319 53 H HA -0.194 4.358 4.556 -0.007 0.000 0.299 53 H C 1.906 177.225 175.328 -0.016 0.000 1.092 53 H CA 2.114 58.148 56.048 -0.024 0.000 1.302 53 H CB -0.266 29.463 29.762 -0.055 0.000 1.373 53 H HN 0.205 nan 8.280 nan 0.000 0.497 54 F N 0.007 119.876 119.950 -0.136 0.000 2.069 54 F HA -0.205 4.319 4.527 -0.005 0.000 0.298 54 F C 1.687 177.279 175.800 -0.347 0.000 1.113 54 F CA 1.673 59.515 58.000 -0.263 0.000 1.214 54 F CB -0.699 38.114 39.000 -0.312 0.000 0.978 54 F HN 0.165 nan 8.300 nan 0.000 0.474 55 F N 0.408 120.309 119.950 -0.081 0.000 2.259 55 F HA 0.011 4.534 4.527 -0.008 0.000 0.298 55 F C 2.545 178.223 175.800 -0.204 0.000 1.088 55 F CA 1.019 58.912 58.000 -0.178 0.000 1.358 55 F CB -1.364 37.656 39.000 0.034 0.000 1.040 55 F HN 0.069 nan 8.300 nan 0.000 0.505 56 A N -0.716 122.099 122.820 -0.009 0.000 2.015 56 A HA -0.143 4.173 4.320 -0.006 0.000 0.219 56 A C 1.696 179.168 177.584 -0.185 0.000 1.163 56 A CA 1.048 53.038 52.037 -0.078 0.000 0.646 56 A CB -0.546 18.411 19.000 -0.071 0.000 0.806 56 A HN 0.452 nan 8.150 nan 0.000 0.448 57 Q N -1.502 118.114 119.800 -0.307 0.000 2.225 57 Q HA 0.364 4.701 4.340 -0.006 0.000 0.259 57 Q C 0.868 176.661 176.000 -0.345 0.000 0.872 57 Q CA 0.213 55.818 55.803 -0.330 0.000 1.042 57 Q CB 0.320 28.807 28.738 -0.418 0.000 1.142 57 Q HN 0.768 nan 8.270 nan 0.000 0.463 58 G N -0.015 108.584 108.800 -0.334 0.000 2.234 58 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.235 58 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.235 58 G C 0.529 175.106 174.900 -0.539 0.000 0.997 58 G CA -0.456 44.434 45.100 -0.351 0.000 0.623 58 G HN 0.567 nan 8.290 nan 0.000 0.514 59 G N -0.079 108.149 108.800 -0.954 0.000 2.265 59 G HA2 0.374 4.330 3.960 -0.006 0.000 0.240 59 G HA3 0.374 4.330 3.960 -0.006 0.000 0.240 59 G C 0.759 175.175 174.900 -0.807 0.000 1.270 59 G CA 0.400 44.530 45.100 -1.617 0.000 0.901 59 G HN 0.541 nan 8.290 nan 0.000 0.507 60 R N 1.549 121.632 120.500 -0.696 0.000 2.365 60 R HA 0.299 4.635 4.340 -0.006 0.000 0.223 60 R C 0.951 177.170 176.300 -0.136 0.000 0.899 60 R CA 0.518 56.393 56.100 -0.375 0.000 1.059 60 R CB 0.871 30.863 30.300 -0.512 0.000 1.086 60 R HN 0.700 nan 8.270 nan 0.000 0.522 61 G N 0.313 109.020 108.800 -0.155 0.000 2.387 61 G HA2 0.380 4.336 3.960 -0.006 0.000 0.294 61 G HA3 0.380 4.336 3.960 -0.006 0.000 0.294 61 G C -1.512 173.418 174.900 0.049 0.000 1.509 61 G CA -0.498 44.667 45.100 0.110 0.000 0.806 61 G HN 0.193 nan 8.290 nan 0.000 0.546 62 C N -0.922 118.628 119.300 0.418 0.000 3.302 62 C HA 0.762 5.218 4.460 -0.006 0.000 0.347 62 C C -0.515 174.827 174.990 0.587 0.000 1.218 62 C CA -1.492 57.656 59.018 0.217 0.000 1.234 62 C CB 0.738 28.418 27.740 -0.099 0.000 1.551 62 C HN 0.968 nan 8.230 nan 0.000 0.501 63 N N -0.034 118.933 118.700 0.444 0.000 2.508 63 N HA 0.751 5.487 4.740 -0.006 0.000 0.285 63 N C -0.923 174.803 175.510 0.360 0.000 1.144 63 N CA -0.495 52.829 53.050 0.456 0.000 0.978 63 N CB 1.635 40.411 38.487 0.483 0.000 1.180 63 N HN 0.665 nan 8.380 nan 0.000 0.484 64 V N 0.412 120.535 119.914 0.349 0.000 2.588 64 V HA 0.498 4.614 4.120 -0.006 0.000 0.304 64 V C 0.110 176.363 176.094 0.266 0.000 1.042 64 V CA -0.568 61.942 62.300 0.351 0.000 0.877 64 V CB 1.677 33.686 31.823 0.310 0.000 0.996 64 V HN 0.701 nan 8.190 nan 0.000 0.425 65 T N 1.871 116.586 114.554 0.268 0.000 2.724 65 T HA 0.601 4.947 4.350 -0.006 0.000 0.274 65 T C -0.304 174.454 174.700 0.097 0.000 0.984 65 T CA -0.138 62.067 62.100 0.175 0.000 1.024 65 T CB 1.841 70.812 68.868 0.173 0.000 1.320 65 T HN 0.977 nan 8.240 nan 0.000 0.555 66 V N 1.740 121.664 119.914 0.017 0.000 2.788 66 V HA 0.395 4.511 4.120 -0.006 0.000 0.307 66 V C -2.156 173.781 176.094 -0.262 0.000 1.069 66 V CA -0.836 61.402 62.300 -0.103 0.000 1.173 66 V CB 0.101 31.876 31.823 -0.081 0.000 0.925 66 V HN 0.774 nan 8.190 nan 0.000 0.492 67 P HA 0.407 nan 4.420 nan 0.000 0.253 67 P C -0.181 176.789 177.300 -0.550 0.000 1.863 67 P CA -0.104 62.711 63.100 -0.475 0.000 1.145 67 P CB -0.278 31.157 31.700 -0.442 0.000 1.666 68 F N -0.321 119.545 119.950 -0.140 0.000 2.678 68 F HA 0.320 4.844 4.527 -0.005 0.000 0.305 68 F C 1.998 177.601 175.800 -0.329 0.000 1.090 68 F CA -0.301 57.489 58.000 -0.350 0.000 1.272 68 F CB 0.205 38.813 39.000 -0.653 0.000 1.060 68 F HN -0.169 nan 8.300 nan 0.000 0.576 69 K N 1.073 121.460 120.400 -0.022 0.000 2.113 69 K HA -0.217 4.099 4.320 -0.006 0.000 0.208 69 K C 1.516 178.130 176.600 0.023 0.000 1.047 69 K CA 1.853 58.147 56.287 0.013 0.000 0.928 69 K CB -0.190 32.324 32.500 0.023 0.000 0.716 69 K HN 0.429 nan 8.250 nan 0.000 0.446 70 E N 0.420 120.616 120.200 -0.006 0.000 2.158 70 E HA -0.166 4.181 4.350 -0.006 0.000 0.191 70 E C 1.969 178.632 176.600 0.105 0.000 0.982 70 E CA 0.602 57.017 56.400 0.025 0.000 0.823 70 E CB 0.113 29.799 29.700 -0.025 0.000 0.766 70 E HN 0.343 nan 8.360 nan 0.000 0.468 71 E N 0.777 120.990 120.200 0.022 0.000 2.208 71 E HA -0.115 4.232 4.350 -0.006 0.000 0.193 71 E C 1.957 178.609 176.600 0.086 0.000 0.988 71 E CA 0.702 57.130 56.400 0.046 0.000 0.828 71 E CB 0.048 29.750 29.700 0.003 0.000 0.763 71 E HN 0.196 nan 8.360 nan 0.000 0.478 72 A N 0.342 123.138 122.820 -0.039 0.000 1.930 72 A HA -0.196 4.120 4.320 -0.006 0.000 0.217 72 A C 1.976 179.742 177.584 0.304 0.000 1.175 72 A CA 1.292 53.440 52.037 0.186 0.000 0.627 72 A CB -0.841 18.243 19.000 0.141 0.000 0.815 72 A HN 0.581 nan 8.150 nan 0.000 0.443 73 Y N 0.554 120.925 120.300 0.119 0.000 2.165 73 Y HA -0.206 4.341 4.550 -0.006 0.000 0.286 73 Y C 2.382 178.353 175.900 0.118 0.000 1.155 73 Y CA 2.159 60.321 58.100 0.104 0.000 1.164 73 Y CB -0.157 38.339 38.460 0.060 0.000 0.978 73 Y HN 0.239 nan 8.280 nan 0.000 0.513 74 R N -1.317 119.326 120.500 0.238 0.000 2.236 74 R HA -0.059 4.277 4.340 -0.006 0.000 0.208 74 R C 1.886 178.276 176.300 0.149 0.000 1.036 74 R CA 1.048 57.235 56.100 0.145 0.000 1.001 74 R CB -0.325 30.100 30.300 0.208 0.000 0.896 74 R HN 0.426 nan 8.270 nan 0.000 0.464 75 F N 1.510 121.513 119.950 0.089 0.000 2.220 75 F HA 0.259 4.781 4.527 -0.007 0.000 0.290 75 F C 0.962 176.780 175.800 0.029 0.000 1.080 75 F CA 0.013 58.073 58.000 0.101 0.000 1.318 75 F CB -0.159 38.988 39.000 0.246 0.000 1.063 75 F HN -0.136 nan 8.300 nan 0.000 0.498 76 A N 1.198 124.103 122.820 0.140 0.000 2.587 76 A HA -0.071 4.245 4.320 -0.006 0.000 0.233 76 A C 1.102 178.579 177.584 -0.179 0.000 1.049 76 A CA 0.455 52.479 52.037 -0.022 0.000 0.754 76 A CB -0.256 18.777 19.000 0.056 0.000 0.977 76 A HN 0.543 nan 8.150 nan 0.000 0.509 77 D N 0.261 120.538 120.400 -0.204 0.000 2.149 77 D HA -0.009 4.628 4.640 -0.006 0.000 0.201 77 D C 0.976 177.200 176.300 -0.126 0.000 0.972 77 D CA 1.395 55.286 54.000 -0.183 0.000 0.835 77 D CB 0.172 40.868 40.800 -0.173 0.000 0.966 77 D HN 0.614 nan 8.370 nan 0.000 0.476 78 R N -0.398 120.044 120.500 -0.096 0.000 2.698 78 R HA 0.515 4.851 4.340 -0.006 0.000 0.275 78 R C -1.592 174.675 176.300 -0.054 0.000 1.001 78 R CA -0.563 55.493 56.100 -0.073 0.000 0.896 78 R CB 1.457 31.725 30.300 -0.053 0.000 1.218 78 R HN -0.118 nan 8.270 nan 0.000 0.462 79 L N 2.123 123.313 121.223 -0.055 0.000 2.342 79 L HA 0.512 4.848 4.340 -0.006 0.000 0.271 79 L C 0.412 177.281 176.870 -0.002 0.000 1.008 79 L CA -1.015 53.808 54.840 -0.029 0.000 0.818 79 L CB 2.187 44.206 42.059 -0.066 0.000 1.296 79 L HN 0.811 nan 8.230 nan 0.000 0.427 80 T N -3.034 111.530 114.554 0.016 0.000 2.828 80 T HA 0.094 4.441 4.350 -0.006 0.000 0.290 80 T C 0.906 175.618 174.700 0.020 0.000 1.019 80 T CA -0.463 61.645 62.100 0.014 0.000 1.031 80 T CB 1.576 70.452 68.868 0.012 0.000 1.001 80 T HN 0.788 nan 8.240 nan 0.000 0.531 81 E N 1.141 121.349 120.200 0.013 0.000 2.049 81 E HA -0.302 4.044 4.350 -0.006 0.000 0.198 81 E C 2.282 178.883 176.600 0.002 0.000 1.007 81 E CA 1.738 58.146 56.400 0.012 0.000 0.809 81 E CB -0.142 29.560 29.700 0.003 0.000 0.749 81 E HN 0.779 nan 8.360 nan 0.000 0.450 82 R N 0.130 120.621 120.500 -0.015 0.000 2.159 82 R HA -0.067 4.269 4.340 -0.006 0.000 0.237 82 R C 2.166 178.475 176.300 0.014 0.000 1.131 82 R CA 1.217 57.301 56.100 -0.027 0.000 0.982 82 R CB -0.426 29.851 30.300 -0.038 0.000 0.868 82 R HN 0.148 nan 8.270 nan 0.000 0.453 83 A N 1.578 124.430 122.820 0.054 0.000 1.929 83 A HA -0.077 4.240 4.320 -0.006 0.000 0.216 83 A C 2.249 179.956 177.584 0.205 0.000 1.176 83 A CA 1.079 53.189 52.037 0.121 0.000 0.628 83 A CB -0.394 18.681 19.000 0.126 0.000 0.816 83 A HN 0.304 nan 8.150 nan 0.000 0.444 84 R N 0.209 120.809 120.500 0.167 0.000 2.082 84 R HA -0.076 4.261 4.340 -0.006 0.000 0.234 84 R C 1.905 178.301 176.300 0.160 0.000 1.136 84 R CA 2.006 58.237 56.100 0.217 0.000 0.935 84 R CB -0.785 29.582 30.300 0.112 0.000 0.842 84 R HN 0.499 nan 8.270 nan 0.000 0.430 85 L N -0.405 120.854 121.223 0.060 0.000 2.093 85 L HA -0.024 4.312 4.340 -0.006 0.000 0.208 85 L C 2.487 179.341 176.870 -0.027 0.000 1.085 85 L CA 1.163 56.003 54.840 0.000 0.000 0.755 85 L CB -0.593 41.413 42.059 -0.089 0.000 0.904 85 L HN 0.339 nan 8.230 nan 0.000 0.435 86 A N -0.150 122.659 122.820 -0.018 0.000 1.969 86 A HA 0.051 4.367 4.320 -0.006 0.000 0.218 86 A C 1.968 179.495 177.584 -0.095 0.000 1.169 86 A CA 1.249 53.261 52.037 -0.041 0.000 0.635 86 A CB -0.712 18.282 19.000 -0.010 0.000 0.810 86 A HN 0.540 nan 8.150 nan 0.000 0.445 87 G N -2.665 106.049 108.800 -0.142 0.000 2.148 87 G HA2 0.165 4.121 3.960 -0.006 0.000 0.254 87 G HA3 0.165 4.121 3.960 -0.006 0.000 0.254 87 G C 0.241 174.841 174.900 -0.501 0.000 0.981 87 G CA 0.802 45.591 45.100 -0.519 0.000 0.670 87 G HN 1.878 nan 8.290 nan 0.000 0.528 88 A N -1.593 121.164 122.820 -0.106 0.000 2.587 88 A HA 0.897 5.213 4.320 -0.006 0.000 0.293 88 A C -0.920 176.758 177.584 0.157 0.000 1.087 88 A CA -0.109 51.943 52.037 0.025 0.000 0.692 88 A CB 2.195 21.185 19.000 -0.016 0.000 1.291 88 A HN 1.327 nan 8.150 nan 0.000 0.407 89 V N 2.328 122.347 119.914 0.176 0.000 2.577 89 V HA 0.362 4.478 4.120 -0.006 0.000 0.303 89 V C -0.036 176.160 176.094 0.170 0.000 1.042 89 V CA -0.324 62.088 62.300 0.186 0.000 0.872 89 V CB 1.786 33.748 31.823 0.232 0.000 0.998 89 V HN 1.043 nan 8.190 nan 0.000 0.423 90 N N 1.655 120.453 118.700 0.164 0.000 2.184 90 N HA 0.093 4.829 4.740 -0.006 0.000 0.206 90 N C 0.021 175.676 175.510 0.241 0.000 1.151 90 N CA -0.170 52.992 53.050 0.186 0.000 0.878 90 N CB 1.223 39.800 38.487 0.149 0.000 1.014 90 N HN 0.524 nan 8.380 nan 0.000 0.512 91 T N 1.271 115.967 114.554 0.237 0.000 2.928 91 T HA 0.526 4.873 4.350 -0.006 0.000 0.296 91 T C -0.831 174.086 174.700 0.361 0.000 1.000 91 T CA -0.550 61.724 62.100 0.289 0.000 0.989 91 T CB 1.953 70.868 68.868 0.080 0.000 1.005 91 T HN 0.002 nan 8.240 nan 0.000 0.442 92 L N 2.731 124.293 121.223 0.565 0.000 2.365 92 L HA 0.701 5.038 4.340 -0.006 0.000 0.273 92 L C -0.288 177.026 176.870 0.741 0.000 1.000 92 L CA -0.907 54.269 54.840 0.560 0.000 0.819 92 L CB 2.248 44.688 42.059 0.635 0.000 1.284 92 L HN 0.434 nan 8.230 nan 0.000 0.418 93 K N 2.936 123.623 120.400 0.479 0.000 2.507 93 K HA 0.296 4.613 4.320 -0.006 0.000 0.251 93 K C -1.126 175.588 176.600 0.190 0.000 0.943 93 K CA -0.789 55.799 56.287 0.502 0.000 0.794 93 K CB 1.995 34.795 32.500 0.501 0.000 1.188 93 K HN 0.441 nan 8.250 nan 0.000 0.428 94 K N 6.436 126.941 120.400 0.175 0.000 2.262 94 K HA 0.195 4.511 4.320 -0.006 0.000 0.288 94 K C -0.204 176.431 176.600 0.058 0.000 1.090 94 K CA -0.394 55.896 56.287 0.006 0.000 0.918 94 K CB 0.254 32.803 32.500 0.081 0.000 1.139 94 K HN 0.560 nan 8.250 nan 0.000 0.462 95 L N 2.898 124.137 121.223 0.028 0.000 2.474 95 L HA -0.029 4.308 4.340 -0.006 0.000 0.259 95 L C 1.192 178.073 176.870 0.018 0.000 1.232 95 L CA -0.396 54.466 54.840 0.037 0.000 0.821 95 L CB 0.369 42.439 42.059 0.018 0.000 1.108 95 L HN 0.690 nan 8.230 nan 0.000 0.495 96 D N 0.290 120.702 120.400 0.020 0.000 2.263 96 D HA -0.147 4.490 4.640 -0.006 0.000 0.208 96 D C 1.107 177.404 176.300 -0.004 0.000 0.971 96 D CA 1.063 55.068 54.000 0.009 0.000 0.867 96 D CB -0.189 40.618 40.800 0.012 0.000 0.929 96 D HN 0.596 nan 8.370 nan 0.000 0.492 97 D N -1.161 119.234 120.400 -0.008 0.000 2.328 97 D HA 0.135 4.771 4.640 -0.006 0.000 0.221 97 D C 1.537 177.820 176.300 -0.028 0.000 1.072 97 D CA 0.548 54.538 54.000 -0.017 0.000 0.850 97 D CB -0.019 40.771 40.800 -0.017 0.000 0.922 97 D HN 0.176 nan 8.370 nan 0.000 0.516 98 G N 0.044 108.825 108.800 -0.032 0.000 2.199 98 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.254 98 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.254 98 G C -0.001 174.855 174.900 -0.072 0.000 0.982 98 G CA 0.054 45.126 45.100 -0.047 0.000 0.632 98 G HN 0.465 nan 8.290 nan 0.000 0.529 99 E N 0.079 120.238 120.200 -0.068 0.000 2.338 99 E HA 0.476 4.822 4.350 -0.006 0.000 0.272 99 E C 0.293 176.822 176.600 -0.117 0.000 1.029 99 E CA -0.348 55.997 56.400 -0.091 0.000 0.872 99 E CB 1.084 30.744 29.700 -0.065 0.000 1.015 99 E HN 0.367 nan 8.360 nan 0.000 0.417 100 I N 4.356 124.822 120.570 -0.173 0.000 2.287 100 I HA 0.079 4.245 4.170 -0.006 0.000 0.290 100 I C -0.447 175.612 176.117 -0.097 0.000 1.069 100 I CA -0.587 60.580 61.300 -0.221 0.000 1.237 100 I CB 0.291 38.091 38.000 -0.333 0.000 1.418 100 I HN 0.255 nan 8.210 nan 0.000 0.481 101 L N 6.796 128.005 121.223 -0.022 0.000 2.326 101 L HA 0.673 5.009 4.340 -0.006 0.000 0.278 101 L C 0.322 177.246 176.870 0.089 0.000 1.092 101 L CA 0.187 55.043 54.840 0.027 0.000 0.810 101 L CB 1.348 43.434 42.059 0.044 0.000 1.153 101 L HN 0.511 nan 8.230 nan 0.000 0.439 102 G N 2.709 111.556 108.800 0.078 0.000 2.416 102 G HA2 0.530 4.486 3.960 -0.006 0.000 0.324 102 G HA3 0.530 4.486 3.960 -0.006 0.000 0.324 102 G C -1.583 173.376 174.900 0.097 0.000 1.194 102 G CA -0.265 44.909 45.100 0.124 0.000 0.922 102 G HN 0.623 nan 8.290 nan 0.000 0.467 103 D N -0.138 120.329 120.400 0.111 0.000 2.559 103 D HA 0.405 5.041 4.640 -0.006 0.000 0.250 103 D C -1.147 175.201 176.300 0.080 0.000 1.135 103 D CA -0.716 53.326 54.000 0.070 0.000 0.955 103 D CB 2.235 43.050 40.800 0.026 0.000 1.442 103 D HN 0.246 nan 8.370 nan 0.000 0.471 104 N N 0.040 118.771 118.700 0.051 0.000 2.461 104 N HA 0.207 4.944 4.740 -0.006 0.000 0.284 104 N C -0.300 175.219 175.510 0.015 0.000 1.049 104 N CA -0.246 52.833 53.050 0.049 0.000 0.889 104 N CB 1.491 40.009 38.487 0.051 0.000 1.365 104 N HN 0.420 nan 8.380 nan 0.000 0.499 105 T N -0.860 113.702 114.554 0.014 0.000 3.054 105 T HA 0.159 4.505 4.350 -0.006 0.000 0.255 105 T C 0.635 175.336 174.700 0.002 0.000 1.035 105 T CA 0.010 62.104 62.100 -0.009 0.000 0.941 105 T CB 0.280 69.129 68.868 -0.031 0.000 1.026 105 T HN 0.200 nan 8.240 nan 0.000 0.533 106 D N 2.276 122.686 120.400 0.018 0.000 2.117 106 D HA -0.017 4.619 4.640 -0.006 0.000 0.197 106 D C 2.265 178.559 176.300 -0.010 0.000 0.987 106 D CA 1.604 55.616 54.000 0.019 0.000 0.829 106 D CB -0.633 40.185 40.800 0.031 0.000 0.961 106 D HN 0.574 nan 8.370 nan 0.000 0.460 107 G N 0.655 109.439 108.800 -0.025 0.000 2.414 107 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.215 107 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.215 107 G C 1.636 176.502 174.900 -0.058 0.000 1.188 107 G CA 0.739 45.809 45.100 -0.050 0.000 0.783 107 G HN 0.206 nan 8.290 nan 0.000 0.537 108 E N 0.822 120.994 120.200 -0.048 0.000 2.110 108 E HA -0.003 4.344 4.350 -0.006 0.000 0.193 108 E C 2.567 179.138 176.600 -0.048 0.000 0.988 108 E CA 1.449 57.819 56.400 -0.049 0.000 0.804 108 E CB -0.860 28.813 29.700 -0.045 0.000 0.745 108 E HN 0.246 nan 8.360 nan 0.000 0.458 109 G N 0.505 109.283 108.800 -0.036 0.000 2.422 109 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.218 109 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.218 109 G C 1.488 176.366 174.900 -0.037 0.000 1.146 109 G CA 0.944 46.030 45.100 -0.023 0.000 0.769 109 G HN 0.358 nan 8.290 nan 0.000 0.547 110 L N 0.700 121.880 121.223 -0.073 0.000 2.044 110 L HA 0.080 4.417 4.340 -0.006 0.000 0.205 110 L C 2.894 179.653 176.870 -0.185 0.000 1.075 110 L CA 1.334 56.072 54.840 -0.170 0.000 0.747 110 L CB -0.531 41.400 42.059 -0.213 0.000 0.903 110 L HN 0.066 nan 8.230 nan 0.000 0.435 111 V N -0.214 119.625 119.914 -0.125 0.000 2.343 111 V HA -0.259 3.857 4.120 -0.006 0.000 0.247 111 V C 2.627 178.682 176.094 -0.065 0.000 1.051 111 V CA 1.639 63.880 62.300 -0.097 0.000 1.036 111 V CB -0.723 31.057 31.823 -0.072 0.000 0.654 111 V HN 0.521 nan 8.190 nan 0.000 0.451 112 Q N -0.531 119.240 119.800 -0.050 0.000 2.224 112 Q HA -0.186 4.150 4.340 -0.006 0.000 0.203 112 Q C 1.935 177.927 176.000 -0.013 0.000 0.970 112 Q CA 1.528 57.314 55.803 -0.029 0.000 0.865 112 Q CB -0.431 28.290 28.738 -0.029 0.000 0.922 112 Q HN 0.699 nan 8.270 nan 0.000 0.445 113 D N 0.447 120.839 120.400 -0.013 0.000 2.103 113 D HA -0.063 4.573 4.640 -0.006 0.000 0.199 113 D C 2.015 178.342 176.300 0.045 0.000 0.978 113 D CA 0.644 54.665 54.000 0.036 0.000 0.829 113 D CB -0.064 40.786 40.800 0.083 0.000 0.981 113 D HN 0.129 nan 8.370 nan 0.000 0.464 114 L N 0.090 121.304 121.223 -0.014 0.000 2.043 114 L HA -0.178 4.158 4.340 -0.006 0.000 0.212 114 L C 2.617 179.501 176.870 0.023 0.000 1.075 114 L CA 0.816 55.659 54.840 0.006 0.000 0.752 114 L CB -0.413 41.609 42.059 -0.063 0.000 0.891 114 L HN 0.163 nan 8.230 nan 0.000 0.432 115 L N -0.753 120.473 121.223 0.004 0.000 2.201 115 L HA -0.134 4.202 4.340 -0.006 0.000 0.212 115 L C 2.737 179.618 176.870 0.018 0.000 1.105 115 L CA 0.870 55.715 54.840 0.009 0.000 0.775 115 L CB -0.673 41.385 42.059 -0.003 0.000 0.913 115 L HN 0.231 nan 8.230 nan 0.000 0.440 116 A N -0.947 121.887 122.820 0.023 0.000 2.016 116 A HA -0.105 4.211 4.320 -0.006 0.000 0.217 116 A C 2.055 179.662 177.584 0.039 0.000 1.162 116 A CA 0.771 52.825 52.037 0.027 0.000 0.662 116 A CB -0.111 18.905 19.000 0.027 0.000 0.812 116 A HN 0.340 nan 8.150 nan 0.000 0.450 117 Q N -0.579 119.254 119.800 0.055 0.000 2.403 117 Q HA 0.028 4.364 4.340 -0.006 0.000 0.203 117 Q C -0.418 175.616 176.000 0.057 0.000 0.932 117 Q CA 0.376 56.220 55.803 0.068 0.000 0.945 117 Q CB -0.020 28.782 28.738 0.106 0.000 1.045 117 Q HN 0.801 nan 8.270 nan 0.000 0.511 118 Q N -0.648 119.178 119.800 0.043 0.000 2.478 118 Q HA -0.132 4.205 4.340 -0.006 0.000 0.286 118 Q C -0.893 175.132 176.000 0.042 0.000 1.299 118 Q CA 0.166 55.991 55.803 0.036 0.000 0.826 118 Q CB -2.063 26.695 28.738 0.033 0.000 1.199 118 Q HN 0.057 nan 8.270 nan 0.000 0.451 119 V N 1.359 121.300 119.914 0.046 0.000 2.394 119 V HA 0.353 4.469 4.120 -0.006 0.000 0.282 119 V C 0.090 176.204 176.094 0.034 0.000 1.031 119 V CA -0.751 61.579 62.300 0.050 0.000 0.881 119 V CB 1.397 33.260 31.823 0.067 0.000 0.982 119 V HN 0.291 nan 8.190 nan 0.000 0.451 120 L N 5.742 126.986 121.223 0.034 0.000 2.313 120 L HA 0.353 4.690 4.340 -0.006 0.000 0.282 120 L C 0.593 177.478 176.870 0.025 0.000 1.092 120 L CA 0.690 55.546 54.840 0.026 0.000 0.831 120 L CB 0.618 42.693 42.059 0.027 0.000 1.159 120 L HN 0.601 nan 8.230 nan 0.000 0.442 121 L N 3.114 124.346 121.223 0.015 0.000 2.316 121 L HA 0.200 4.537 4.340 -0.006 0.000 0.207 121 L C 1.003 177.881 176.870 0.014 0.000 1.070 121 L CA -0.093 54.753 54.840 0.011 0.000 0.820 121 L CB -0.239 41.817 42.059 -0.005 0.000 0.992 121 L HN 0.582 nan 8.230 nan 0.000 0.466 122 K N 1.149 121.557 120.400 0.013 0.000 2.447 122 K HA 0.093 4.410 4.320 -0.006 0.000 0.281 122 K C 0.957 177.569 176.600 0.020 0.000 1.031 122 K CA 0.887 57.183 56.287 0.015 0.000 1.019 122 K CB 0.315 32.823 32.500 0.013 0.000 0.918 122 K HN 0.262 nan 8.250 nan 0.000 0.476 123 G N 2.024 110.837 108.800 0.022 0.000 2.166 123 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.260 123 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.260 123 G C 0.065 174.984 174.900 0.032 0.000 0.986 123 G CA 0.364 45.479 45.100 0.025 0.000 0.683 123 G HN 0.899 nan 8.290 nan 0.000 0.527 124 A N -0.244 122.598 122.820 0.036 0.000 2.282 124 A HA 0.882 5.198 4.320 -0.006 0.000 0.319 124 A C 0.681 178.304 177.584 0.064 0.000 1.121 124 A CA 0.664 52.730 52.037 0.049 0.000 0.836 124 A CB 0.744 19.772 19.000 0.047 0.000 1.146 124 A HN 1.602 nan 8.150 nan 0.000 0.494 125 T N -0.105 114.506 114.554 0.095 0.000 2.749 125 T HA 0.668 5.015 4.350 -0.006 0.000 0.287 125 T C -0.321 174.476 174.700 0.161 0.000 0.970 125 T CA -0.214 61.976 62.100 0.150 0.000 0.980 125 T CB -0.035 68.953 68.868 0.200 0.000 0.924 125 T HN 0.383 nan 8.240 nan 0.000 0.456 126 I N 3.221 123.840 120.570 0.083 0.000 2.530 126 I HA 0.532 4.698 4.170 -0.006 0.000 0.297 126 I C -0.953 175.050 176.117 -0.191 0.000 1.011 126 I CA -1.439 59.850 61.300 -0.017 0.000 1.107 126 I CB 2.141 40.127 38.000 -0.023 0.000 1.285 126 I HN 0.474 nan 8.210 nan 0.000 0.436 127 L N 6.579 127.616 121.223 -0.310 0.000 2.349 127 L HA 0.558 4.894 4.340 -0.006 0.000 0.278 127 L C -1.457 175.289 176.870 -0.207 0.000 0.996 127 L CA -0.532 54.031 54.840 -0.462 0.000 0.825 127 L CB 1.570 43.135 42.059 -0.824 0.000 1.243 127 L HN 0.471 nan 8.230 nan 0.000 0.412 128 L N 6.638 127.767 121.223 -0.156 0.000 2.298 128 L HA 0.580 4.916 4.340 -0.006 0.000 0.284 128 L C -0.826 176.002 176.870 -0.071 0.000 1.013 128 L CA -0.107 54.677 54.840 -0.093 0.000 0.824 128 L CB 1.025 43.033 42.059 -0.085 0.000 1.221 128 L HN 0.535 nan 8.230 nan 0.000 0.418 129 I N 5.937 126.488 120.570 -0.031 0.000 2.312 129 I HA 0.650 4.816 4.170 -0.006 0.000 0.291 129 I C 0.758 176.879 176.117 0.007 0.000 1.031 129 I CA -0.088 61.233 61.300 0.035 0.000 1.293 129 I CB 0.478 38.538 38.000 0.099 0.000 1.403 129 I HN 0.826 nan 8.210 nan 0.000 0.484 130 G N 4.465 113.260 108.800 -0.008 0.000 2.576 130 G HA2 0.198 4.155 3.960 -0.006 0.000 0.686 130 G HA3 0.198 4.155 3.960 -0.006 0.000 0.686 130 G C -0.550 174.305 174.900 -0.075 0.000 1.242 130 G CA -0.277 44.807 45.100 -0.027 0.000 0.819 130 G HN 0.891 nan 8.290 nan 0.000 0.655 131 A N 0.249 123.020 122.820 -0.083 0.000 2.568 131 A HA 0.807 5.124 4.320 -0.006 0.000 0.287 131 A C 1.075 178.610 177.584 -0.081 0.000 0.967 131 A CA 1.195 53.172 52.037 -0.099 0.000 1.004 131 A CB -0.038 18.881 19.000 -0.136 0.000 1.233 131 A HN 2.206 nan 8.150 nan 0.000 0.513 132 G N -1.201 107.561 108.800 -0.063 0.000 2.583 132 G HA2 0.449 4.405 3.960 -0.006 0.000 0.280 132 G HA3 0.449 4.405 3.960 -0.006 0.000 0.280 132 G C 1.107 175.972 174.900 -0.059 0.000 1.376 132 G CA 0.166 45.231 45.100 -0.058 0.000 1.043 132 G HN 0.527 nan 8.290 nan 0.000 0.538 133 G N -0.067 108.699 108.800 -0.057 0.000 2.476 133 G HA2 -0.017 3.939 3.960 -0.006 0.000 0.218 133 G HA3 -0.017 3.939 3.960 -0.006 0.000 0.218 133 G C 2.011 176.884 174.900 -0.045 0.000 1.164 133 G CA 2.065 47.131 45.100 -0.057 0.000 0.768 133 G HN 0.971 nan 8.290 nan 0.000 0.560 134 A N 1.302 124.102 122.820 -0.034 0.000 1.873 134 A HA 0.106 4.422 4.320 -0.006 0.000 0.218 134 A C 2.866 180.430 177.584 -0.033 0.000 1.193 134 A CA 2.895 54.918 52.037 -0.023 0.000 0.629 134 A CB -1.046 17.944 19.000 -0.016 0.000 0.826 134 A HN 0.986 nan 8.150 nan 0.000 0.447 135 A N -0.797 121.998 122.820 -0.043 0.000 1.930 135 A HA -0.140 4.177 4.320 -0.006 0.000 0.217 135 A C 2.251 179.800 177.584 -0.058 0.000 1.175 135 A CA 1.731 53.736 52.037 -0.052 0.000 0.627 135 A CB -0.484 18.480 19.000 -0.060 0.000 0.815 135 A HN 0.586 nan 8.150 nan 0.000 0.443 136 R N -0.430 120.034 120.500 -0.060 0.000 2.096 136 R HA -0.098 4.239 4.340 -0.006 0.000 0.235 136 R C 2.051 178.315 176.300 -0.061 0.000 1.127 136 R CA 1.433 57.495 56.100 -0.064 0.000 0.968 136 R CB -0.607 29.651 30.300 -0.071 0.000 0.861 136 R HN 0.436 nan 8.270 nan 0.000 0.440 137 G N -0.136 108.633 108.800 -0.051 0.000 2.679 137 G HA2 -0.101 3.855 3.960 -0.006 0.000 0.212 137 G HA3 -0.101 3.855 3.960 -0.006 0.000 0.212 137 G C 1.098 175.970 174.900 -0.047 0.000 1.137 137 G CA 0.784 45.859 45.100 -0.041 0.000 0.787 137 G HN 0.367 nan 8.290 nan 0.000 0.534 138 V N -2.902 116.978 119.914 -0.057 0.000 3.605 138 V HA 0.369 4.485 4.120 -0.006 0.000 0.284 138 V C 2.244 178.292 176.094 -0.077 0.000 1.386 138 V CA 0.055 62.315 62.300 -0.067 0.000 1.053 138 V CB -0.201 31.580 31.823 -0.070 0.000 0.857 138 V HN 0.198 nan 8.190 nan 0.000 0.436 139 L N 0.418 121.594 121.223 -0.077 0.000 2.017 139 L HA -0.109 4.227 4.340 -0.006 0.000 0.208 139 L C 2.700 179.509 176.870 -0.103 0.000 1.073 139 L CA 2.330 57.123 54.840 -0.079 0.000 0.745 139 L CB -0.581 41.437 42.059 -0.069 0.000 0.894 139 L HN 0.369 nan 8.230 nan 0.000 0.432 140 K N 0.449 120.762 120.400 -0.146 0.000 2.009 140 K HA -0.138 4.178 4.320 -0.006 0.000 0.210 140 K C -0.565 175.946 176.600 -0.148 0.000 1.049 140 K CA 1.623 57.778 56.287 -0.220 0.000 0.929 140 K CB -1.325 31.006 32.500 -0.282 0.000 0.714 140 K HN 0.084 nan 8.250 nan 0.000 0.440 141 P HA -0.128 nan 4.420 nan 0.000 0.215 141 P C 1.164 178.422 177.300 -0.070 0.000 1.153 141 P CA 1.273 64.323 63.100 -0.083 0.000 0.853 141 P CB 0.004 31.660 31.700 -0.074 0.000 0.788 142 L N -1.544 119.636 121.223 -0.072 0.000 2.046 142 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 142 L C 2.420 179.266 176.870 -0.039 0.000 1.077 142 L CA 1.317 56.122 54.840 -0.057 0.000 0.747 142 L CB -0.960 41.063 42.059 -0.060 0.000 0.896 142 L HN -0.042 nan 8.230 nan 0.000 0.432 143 L N -0.549 120.649 121.223 -0.042 0.000 2.201 143 L HA -0.199 4.138 4.340 -0.006 0.000 0.212 143 L C 1.986 178.853 176.870 -0.005 0.000 1.105 143 L CA 0.759 55.592 54.840 -0.012 0.000 0.775 143 L CB -0.602 41.459 42.059 0.004 0.000 0.913 143 L HN 0.264 nan 8.230 nan 0.000 0.440 144 D N -0.457 119.925 120.400 -0.029 0.000 2.219 144 D HA -0.155 4.481 4.640 -0.006 0.000 0.205 144 D C 2.254 178.550 176.300 -0.007 0.000 0.970 144 D CA 0.768 54.758 54.000 -0.017 0.000 0.851 144 D CB -0.066 40.714 40.800 -0.033 0.000 0.943 144 D HN 0.272 nan 8.370 nan 0.000 0.488 145 Q N 0.009 119.802 119.800 -0.013 0.000 2.369 145 Q HA -0.014 4.323 4.340 -0.006 0.000 0.206 145 Q C 0.115 176.117 176.000 0.003 0.000 0.963 145 Q CA 0.347 56.145 55.803 -0.007 0.000 0.894 145 Q CB 0.060 28.789 28.738 -0.014 0.000 0.965 145 Q HN 0.467 nan 8.270 nan 0.000 0.475 146 Q N -0.160 119.645 119.800 0.009 0.000 2.434 146 Q HA -0.109 4.227 4.340 -0.006 0.000 0.288 146 Q C -2.336 173.675 176.000 0.018 0.000 1.372 146 Q CA -0.022 55.791 55.803 0.017 0.000 0.731 146 Q CB -1.452 27.296 28.738 0.017 0.000 1.126 146 Q HN 0.294 nan 8.270 nan 0.000 0.398 147 P HA 0.084 nan 4.420 nan 0.000 0.274 147 P C 0.444 177.762 177.300 0.030 0.000 1.256 147 P CA 0.454 63.568 63.100 0.023 0.000 0.795 147 P CB 0.728 32.440 31.700 0.019 0.000 1.038 148 A N 0.977 123.818 122.820 0.036 0.000 1.929 148 A HA 0.071 4.387 4.320 -0.006 0.000 0.216 148 A C 0.958 178.568 177.584 0.043 0.000 1.176 148 A CA 1.837 53.897 52.037 0.038 0.000 0.628 148 A CB -0.819 18.206 19.000 0.042 0.000 0.816 148 A HN 0.780 nan 8.150 nan 0.000 0.444 149 S N -2.507 113.224 115.700 0.051 0.000 2.611 149 S HA 0.643 5.109 4.470 -0.006 0.000 0.270 149 S C -1.227 173.398 174.600 0.043 0.000 1.131 149 S CA -0.758 57.473 58.200 0.052 0.000 0.826 149 S CB 0.562 63.806 63.200 0.072 0.000 1.095 149 S HN 0.354 nan 8.310 nan 0.000 0.461 150 I N 1.308 121.892 120.570 0.023 0.000 2.499 150 I HA 0.438 4.604 4.170 -0.006 0.000 0.288 150 I C -0.853 175.247 176.117 -0.029 0.000 1.048 150 I CA -0.495 60.796 61.300 -0.015 0.000 1.062 150 I CB 2.571 40.557 38.000 -0.024 0.000 1.238 150 I HN 0.706 nan 8.210 nan 0.000 0.426 151 T N 5.394 119.898 114.554 -0.082 0.000 2.770 151 T HA 0.390 4.736 4.350 -0.006 0.000 0.283 151 T C -0.179 174.450 174.700 -0.117 0.000 0.988 151 T CA -0.433 61.617 62.100 -0.082 0.000 0.957 151 T CB 1.619 70.430 68.868 -0.095 0.000 0.930 151 T HN 0.163 nan 8.240 nan 0.000 0.443 152 V N 3.966 123.823 119.914 -0.096 0.000 2.364 152 V HA 0.503 4.619 4.120 -0.006 0.000 0.272 152 V C 0.620 176.628 176.094 -0.144 0.000 1.036 152 V CA -0.414 61.813 62.300 -0.121 0.000 0.880 152 V CB 1.222 32.970 31.823 -0.126 0.000 0.991 152 V HN 0.929 nan 8.190 nan 0.000 0.460 153 T N 4.554 119.012 114.554 -0.160 0.000 2.885 153 T HA 0.664 5.010 4.350 -0.006 0.000 0.285 153 T C -0.671 173.796 174.700 -0.388 0.000 1.019 153 T CA -0.478 61.471 62.100 -0.250 0.000 1.010 153 T CB 1.602 70.364 68.868 -0.176 0.000 1.022 153 T HN 0.771 nan 8.240 nan 0.000 0.466 154 N N 0.752 119.063 118.700 -0.648 0.000 2.934 154 N HA 0.386 5.122 4.740 -0.006 0.000 0.253 154 N C 0.641 175.622 175.510 -0.881 0.000 1.466 154 N CA -0.790 51.901 53.050 -0.597 0.000 0.858 154 N CB 1.518 39.838 38.487 -0.278 0.000 1.459 154 N HN 0.547 nan 8.380 nan 0.000 0.532 155 R N -0.649 119.670 120.500 -0.302 0.000 2.070 155 R HA -0.013 4.324 4.340 -0.006 0.000 0.232 155 R C 0.025 176.304 176.300 -0.035 0.000 1.138 155 R CA 1.891 58.017 56.100 0.043 0.000 0.936 155 R CB -0.712 29.741 30.300 0.256 0.000 0.839 155 R HN 0.737 nan 8.270 nan 0.000 0.429 156 T N -1.820 112.716 114.554 -0.029 0.000 2.771 156 T HA 0.105 4.452 4.350 -0.006 0.000 0.291 156 T C 0.646 175.343 174.700 -0.006 0.000 0.954 156 T CA -0.718 61.389 62.100 0.011 0.000 1.045 156 T CB 1.153 70.030 68.868 0.015 0.000 0.917 156 T HN 0.260 nan 8.240 nan 0.000 0.484 157 F N 3.506 123.401 119.950 -0.092 0.000 2.095 157 F HA 0.015 4.538 4.527 -0.006 0.000 0.298 157 F C 2.480 178.237 175.800 -0.071 0.000 1.104 157 F CA 1.868 59.812 58.000 -0.093 0.000 1.232 157 F CB -0.868 38.093 39.000 -0.064 0.000 0.987 157 F HN 0.766 nan 8.300 nan 0.000 0.475 158 A N 0.458 123.286 122.820 0.013 0.000 1.884 158 A HA -0.360 3.956 4.320 -0.006 0.000 0.219 158 A C 2.333 179.798 177.584 -0.199 0.000 1.197 158 A CA 2.403 54.387 52.037 -0.089 0.000 0.637 158 A CB -1.158 17.860 19.000 0.030 0.000 0.827 158 A HN 0.528 nan 8.150 nan 0.000 0.450 159 K N -0.583 119.729 120.400 -0.146 0.000 2.103 159 K HA -0.090 4.227 4.320 -0.006 0.000 0.207 159 K C 2.039 178.519 176.600 -0.201 0.000 1.048 159 K CA 1.261 57.464 56.287 -0.140 0.000 0.930 159 K CB -0.310 32.130 32.500 -0.099 0.000 0.716 159 K HN 0.413 nan 8.250 nan 0.000 0.444 160 A N 0.769 123.417 122.820 -0.287 0.000 2.014 160 A HA -0.143 4.174 4.320 -0.006 0.000 0.218 160 A C 1.907 179.260 177.584 -0.385 0.000 1.163 160 A CA 1.393 53.237 52.037 -0.322 0.000 0.652 160 A CB -0.309 18.478 19.000 -0.355 0.000 0.808 160 A HN 0.543 nan 8.150 nan 0.000 0.449 161 E N -0.591 119.287 120.200 -0.538 0.000 2.122 161 E HA -0.181 4.165 4.350 -0.006 0.000 0.190 161 E C 2.131 178.593 176.600 -0.229 0.000 0.977 161 E CA 0.816 56.944 56.400 -0.453 0.000 0.820 161 E CB -0.161 29.189 29.700 -0.582 0.000 0.770 161 E HN 0.736 nan 8.360 nan 0.000 0.462 162 Q N 0.347 120.032 119.800 -0.192 0.000 2.135 162 Q HA -0.201 4.135 4.340 -0.006 0.000 0.204 162 Q C 2.225 178.167 176.000 -0.096 0.000 0.981 162 Q CA 1.311 57.045 55.803 -0.114 0.000 0.856 162 Q CB -0.035 28.646 28.738 -0.095 0.000 0.902 162 Q HN 0.309 nan 8.270 nan 0.000 0.425 163 L N 0.229 121.383 121.223 -0.115 0.000 2.109 163 L HA 0.030 4.366 4.340 -0.006 0.000 0.207 163 L C 2.099 178.925 176.870 -0.074 0.000 1.086 163 L CA 1.974 56.760 54.840 -0.090 0.000 0.760 163 L CB -0.737 41.261 42.059 -0.102 0.000 0.910 163 L HN 0.222 nan 8.230 nan 0.000 0.437 164 A N -1.077 121.685 122.820 -0.098 0.000 2.015 164 A HA -0.097 4.219 4.320 -0.006 0.000 0.219 164 A C 2.097 179.658 177.584 -0.038 0.000 1.163 164 A CA 1.286 53.282 52.037 -0.070 0.000 0.646 164 A CB -0.370 18.572 19.000 -0.097 0.000 0.806 164 A HN 0.490 nan 8.150 nan 0.000 0.448 165 E N -0.492 119.679 120.200 -0.047 0.000 2.112 165 E HA -0.099 4.247 4.350 -0.006 0.000 0.190 165 E C 1.894 178.491 176.600 -0.005 0.000 0.979 165 E CA 0.760 57.144 56.400 -0.026 0.000 0.814 165 E CB -0.471 29.209 29.700 -0.033 0.000 0.762 165 E HN 0.505 nan 8.360 nan 0.000 0.460 166 L N 1.077 122.298 121.223 -0.003 0.000 2.191 166 L HA -0.120 4.216 4.340 -0.006 0.000 0.212 166 L C 2.007 178.929 176.870 0.087 0.000 1.103 166 L CA 1.350 56.204 54.840 0.025 0.000 0.769 166 L CB -0.063 42.000 42.059 0.006 0.000 0.908 166 L HN 0.063 nan 8.230 nan 0.000 0.438 167 V N -5.100 114.871 119.914 0.095 0.000 3.556 167 V HA 0.456 4.572 4.120 -0.006 0.000 0.287 167 V C 2.206 178.406 176.094 0.177 0.000 1.422 167 V CA 0.362 62.796 62.300 0.223 0.000 1.038 167 V CB -0.827 31.081 31.823 0.141 0.000 0.850 167 V HN 0.209 nan 8.190 nan 0.000 0.437 168 A N 1.304 124.160 122.820 0.061 0.000 2.104 168 A HA -0.148 4.168 4.320 -0.006 0.000 0.223 168 A C 2.308 179.885 177.584 -0.012 0.000 1.164 168 A CA 2.644 54.693 52.037 0.021 0.000 0.659 168 A CB -0.645 18.354 19.000 -0.003 0.000 0.808 168 A HN 1.157 nan 8.150 nan 0.000 0.465 169 A N -1.874 120.897 122.820 -0.081 0.000 1.975 169 A HA 0.141 4.457 4.320 -0.006 0.000 0.215 169 A C 1.780 179.228 177.584 -0.227 0.000 1.170 169 A CA 0.956 52.867 52.037 -0.209 0.000 0.656 169 A CB -0.527 18.253 19.000 -0.367 0.000 0.821 169 A HN 0.575 nan 8.150 nan 0.000 0.449 170 Y N 0.010 120.306 120.300 -0.007 0.000 2.632 170 Y HA 0.344 4.890 4.550 -0.006 0.000 0.301 170 Y C 1.383 177.280 175.900 -0.006 0.000 1.172 170 Y CA 0.444 58.540 58.100 -0.006 0.000 1.328 170 Y CB -0.194 38.261 38.460 -0.008 0.000 1.016 170 Y HN 0.435 nan 8.280 nan 0.000 0.529 171 G N -0.374 108.487 108.800 0.101 0.000 2.336 171 G HA2 0.091 4.047 3.960 -0.006 0.000 0.300 171 G HA3 0.091 4.047 3.960 -0.006 0.000 0.300 171 G C -1.709 173.218 174.900 0.044 0.000 1.375 171 G CA -1.309 43.830 45.100 0.064 0.000 0.885 171 G HN -0.126 nan 8.290 nan 0.000 0.599 172 E N -0.263 119.957 120.200 0.035 0.000 2.406 172 E HA 0.354 4.700 4.350 -0.006 0.000 0.247 172 E C -0.104 176.514 176.600 0.030 0.000 1.160 172 E CA 0.260 56.678 56.400 0.030 0.000 0.950 172 E CB 0.187 29.906 29.700 0.032 0.000 0.993 172 E HN 0.628 nan 8.360 nan 0.000 0.472 173 V N 6.678 126.607 119.914 0.024 0.000 2.340 173 V HA 0.252 4.368 4.120 -0.006 0.000 0.277 173 V C 0.061 176.160 176.094 0.008 0.000 1.017 173 V CA -0.818 61.490 62.300 0.013 0.000 0.820 173 V CB 1.050 32.880 31.823 0.012 0.000 1.028 173 V HN 0.547 nan 8.190 nan 0.000 0.436 174 K N 2.612 123.021 120.400 0.016 0.000 2.090 174 K HA 0.869 5.185 4.320 -0.006 0.000 0.250 174 K C -0.093 176.508 176.600 0.002 0.000 1.004 174 K CA -0.409 55.895 56.287 0.028 0.000 0.919 174 K CB 1.788 34.324 32.500 0.059 0.000 1.045 174 K HN 0.695 nan 8.250 nan 0.000 0.471 175 A N 1.922 124.755 122.820 0.023 0.000 2.374 175 A HA 0.406 4.723 4.320 -0.006 0.000 0.305 175 A C -1.299 176.385 177.584 0.166 0.000 1.053 175 A CA -0.668 51.349 52.037 -0.034 0.000 0.726 175 A CB 1.154 20.016 19.000 -0.230 0.000 1.229 175 A HN 0.673 nan 8.150 nan 0.000 0.431 176 Q N 0.600 120.483 119.800 0.138 0.000 2.379 176 Q HA 0.646 4.983 4.340 -0.006 0.000 0.278 176 Q C -0.436 175.675 176.000 0.185 0.000 1.068 176 Q CA -0.870 55.087 55.803 0.256 0.000 0.816 176 Q CB 2.536 31.363 28.738 0.149 0.000 1.387 176 Q HN 1.039 nan 8.270 nan 0.000 0.413 177 A N 0.825 123.785 122.820 0.235 0.000 2.287 177 A HA 0.432 4.748 4.320 -0.006 0.000 0.273 177 A C 0.064 177.672 177.584 0.039 0.000 1.091 177 A CA -0.189 51.896 52.037 0.080 0.000 0.817 177 A CB 0.040 19.102 19.000 0.102 0.000 1.069 177 A HN 0.712 nan 8.150 nan 0.000 0.492 178 F N 0.537 120.546 119.950 0.098 0.000 2.025 178 F HA -0.164 4.359 4.527 -0.006 0.000 0.297 178 F C 2.004 177.851 175.800 0.079 0.000 1.132 178 F CA 2.201 60.252 58.000 0.085 0.000 1.191 178 F CB -0.661 38.384 39.000 0.074 0.000 0.963 178 F HN 0.716 nan 8.300 nan 0.000 0.481 179 E N 1.120 121.481 120.200 0.269 0.000 2.778 179 E HA -0.065 4.282 4.350 -0.006 0.000 0.318 179 E C 0.776 177.439 176.600 0.105 0.000 1.309 179 E CA 0.096 56.590 56.400 0.157 0.000 1.419 179 E CB -0.175 29.595 29.700 0.117 0.000 1.150 179 E HN 0.442 nan 8.360 nan 0.000 0.492 180 Q N 1.121 120.991 119.800 0.117 0.000 1.692 180 Q HA 0.102 4.438 4.340 -0.006 0.000 0.181 180 Q C -0.149 175.913 176.000 0.102 0.000 0.663 180 Q CA 0.005 55.857 55.803 0.082 0.000 0.747 180 Q CB 0.373 29.147 28.738 0.060 0.000 1.202 180 Q HN 0.548 nan 8.270 nan 0.000 0.392 181 L N 3.440 124.750 121.223 0.145 0.000 2.530 181 L HA 0.148 4.484 4.340 -0.006 0.000 0.273 181 L C 0.850 177.790 176.870 0.117 0.000 1.141 181 L CA 0.406 55.346 54.840 0.168 0.000 0.905 181 L CB 0.344 42.537 42.059 0.224 0.000 1.202 181 L HN -0.176 nan 8.230 nan 0.000 0.473 182 K N 3.257 123.701 120.400 0.073 0.000 2.483 182 K HA 0.170 4.486 4.320 -0.006 0.000 0.206 182 K C -0.102 176.483 176.600 -0.026 0.000 1.086 182 K CA 0.016 56.319 56.287 0.027 0.000 1.052 182 K CB 0.960 33.471 32.500 0.020 0.000 0.904 182 K HN 0.691 nan 8.250 nan 0.000 0.557 183 Q N -0.409 119.343 119.800 -0.079 0.000 2.528 183 Q HA 0.539 4.875 4.340 -0.006 0.000 0.289 183 Q C -0.453 175.325 176.000 -0.369 0.000 1.091 183 Q CA -0.884 54.793 55.803 -0.208 0.000 0.797 183 Q CB 1.585 30.169 28.738 -0.256 0.000 1.466 183 Q HN -0.034 nan 8.270 nan 0.000 0.436 184 S N -0.101 115.386 115.700 -0.355 0.000 2.652 184 S HA 0.623 5.089 4.470 -0.006 0.000 0.270 184 S C -0.952 173.312 174.600 -0.560 0.000 1.243 184 S CA -0.391 57.624 58.200 -0.308 0.000 0.999 184 S CB 0.330 63.462 63.200 -0.113 0.000 0.973 184 S HN 0.539 nan 8.310 nan 0.000 0.544 185 Y N -0.772 119.513 120.300 -0.026 0.000 2.576 185 Y HA 0.382 4.929 4.550 -0.006 0.000 0.346 185 Y C 0.597 176.505 175.900 0.014 0.000 1.018 185 Y CA -1.103 56.993 58.100 -0.007 0.000 1.050 185 Y CB 1.220 39.672 38.460 -0.014 0.000 1.280 185 Y HN 0.516 nan 8.280 nan 0.000 0.474 186 D N 0.280 120.791 120.400 0.185 0.000 2.117 186 D HA 0.005 4.642 4.640 -0.006 0.000 0.198 186 D C -0.253 176.127 176.300 0.134 0.000 0.982 186 D CA 1.497 55.572 54.000 0.124 0.000 0.828 186 D CB 0.230 41.087 40.800 0.094 0.000 0.967 186 D HN 0.121 nan 8.370 nan 0.000 0.464 187 V N 1.069 121.067 119.914 0.141 0.000 2.638 187 V HA 0.390 4.507 4.120 -0.006 0.000 0.306 187 V C -0.358 175.797 176.094 0.102 0.000 1.052 187 V CA -0.740 61.634 62.300 0.124 0.000 0.885 187 V CB 2.639 34.513 31.823 0.086 0.000 0.999 187 V HN -0.083 nan 8.190 nan 0.000 0.424 188 I N 5.409 126.062 120.570 0.139 0.000 2.436 188 I HA 0.545 4.712 4.170 -0.006 0.000 0.289 188 I C -0.871 175.355 176.117 0.182 0.000 1.010 188 I CA -0.425 60.942 61.300 0.111 0.000 1.098 188 I CB 1.992 40.067 38.000 0.125 0.000 1.266 188 I HN 0.415 nan 8.210 nan 0.000 0.434 189 I N 5.210 125.833 120.570 0.087 0.000 2.389 189 I HA 0.277 4.444 4.170 -0.006 0.000 0.288 189 I C -0.432 175.668 176.117 -0.028 0.000 0.999 189 I CA -0.602 60.746 61.300 0.079 0.000 1.129 189 I CB 1.834 39.844 38.000 0.017 0.000 1.288 189 I HN 0.499 nan 8.210 nan 0.000 0.444 190 N N 3.683 122.296 118.700 -0.146 0.000 2.439 190 N HA 0.175 4.911 4.740 -0.006 0.000 0.249 190 N C 0.483 175.893 175.510 -0.166 0.000 1.003 190 N CA -0.313 52.520 53.050 -0.363 0.000 0.942 190 N CB 1.130 38.972 38.487 -1.074 0.000 1.115 190 N HN 0.590 nan 8.380 nan 0.000 0.505 191 S N 0.586 116.226 115.700 -0.101 0.000 2.539 191 S HA 0.082 4.549 4.470 -0.006 0.000 0.221 191 S C 0.709 175.281 174.600 -0.047 0.000 0.987 191 S CA -0.150 58.021 58.200 -0.049 0.000 0.929 191 S CB -0.561 62.617 63.200 -0.037 0.000 0.832 191 S HN 0.586 nan 8.310 nan 0.000 0.492 192 T N -0.102 114.414 114.554 -0.062 0.000 2.862 192 T HA 0.646 4.992 4.350 -0.006 0.000 0.276 192 T C 0.333 175.002 174.700 -0.051 0.000 0.974 192 T CA -0.541 61.537 62.100 -0.037 0.000 0.966 192 T CB 1.146 70.015 68.868 0.002 0.000 1.072 192 T HN 0.101 nan 8.240 nan 0.000 0.538 202 A N 3.685 126.215 122.820 -0.483 0.000 2.457 202 A HA 0.617 4.934 4.320 -0.006 0.000 0.298 202 A C 0.206 177.681 177.584 -0.182 0.000 1.288 202 A CA -0.028 51.854 52.037 -0.258 0.000 0.956 202 A CB -0.395 18.535 19.000 -0.116 0.000 1.135 202 A HN 0.502 nan 8.150 nan 0.000 0.535 203 I N 1.140 121.707 120.570 -0.005 0.000 2.785 203 I HA 0.242 4.408 4.170 -0.006 0.000 0.302 203 I C -0.534 175.733 176.117 0.249 0.000 1.069 203 I CA -1.053 60.346 61.300 0.165 0.000 1.045 203 I CB 2.106 40.256 38.000 0.250 0.000 1.236 203 I HN 0.480 nan 8.210 nan 0.000 0.429 204 D N 6.608 127.109 120.400 0.169 0.000 2.358 204 D HA 0.117 4.754 4.640 -0.006 0.000 0.258 204 D C -1.509 174.819 176.300 0.046 0.000 1.223 204 D CA -2.036 52.021 54.000 0.095 0.000 0.886 204 D CB 1.188 42.031 40.800 0.071 0.000 1.120 204 D HN 0.195 nan 8.370 nan 0.000 0.482 205 P HA -0.181 nan 4.420 nan 0.000 0.227 205 P C 1.528 178.824 177.300 -0.006 0.000 1.145 205 P CA 0.276 63.252 63.100 -0.207 0.000 0.769 205 P CB 0.225 31.355 31.700 -0.949 0.000 0.769 206 V N 1.563 121.465 119.914 -0.019 0.000 2.469 206 V HA -0.245 3.871 4.120 -0.006 0.000 0.251 206 V C 2.405 178.490 176.094 -0.014 0.000 1.064 206 V CA 1.618 63.916 62.300 -0.004 0.000 1.066 206 V CB -1.184 30.633 31.823 -0.010 0.000 0.667 206 V HN 0.103 nan 8.190 nan 0.000 0.461 207 I N -2.247 118.293 120.570 -0.049 0.000 2.300 207 I HA -0.192 3.974 4.170 -0.006 0.000 0.252 207 I C 0.757 176.770 176.117 -0.174 0.000 1.119 207 I CA 1.327 62.574 61.300 -0.089 0.000 1.384 207 I CB -0.849 37.058 38.000 -0.154 0.000 1.062 207 I HN 0.237 nan 8.210 nan 0.000 0.426 208 F N 2.371 122.323 119.950 0.004 0.000 2.405 208 F HA 0.349 4.873 4.527 -0.006 0.000 0.358 208 F C 1.136 176.926 175.800 -0.016 0.000 1.151 208 F CA -0.220 57.772 58.000 -0.012 0.000 1.161 208 F CB 0.491 39.432 39.000 -0.098 0.000 1.245 208 F HN -0.007 nan 8.300 nan 0.000 0.545 209 S N 1.541 117.322 115.700 0.134 0.000 2.477 209 S HA 0.155 4.621 4.470 -0.006 0.000 0.261 209 S C 1.641 176.287 174.600 0.076 0.000 1.197 209 S CA 0.194 58.437 58.200 0.072 0.000 1.015 209 S CB 0.445 63.667 63.200 0.037 0.000 1.077 209 S HN 0.624 nan 8.310 nan 0.000 0.505 210 S N 0.691 116.418 115.700 0.045 0.000 2.441 210 S HA 0.083 4.549 4.470 -0.006 0.000 0.224 210 S C 1.401 176.026 174.600 0.041 0.000 1.043 210 S CA 0.042 58.263 58.200 0.034 0.000 0.948 210 S CB -0.265 62.945 63.200 0.017 0.000 0.810 210 S HN 0.724 nan 8.310 nan 0.000 0.504 211 R N 2.033 122.562 120.500 0.048 0.000 2.586 211 R HA 0.385 4.722 4.340 -0.006 0.000 0.336 211 R C -0.760 175.586 176.300 0.077 0.000 1.060 211 R CA -0.254 55.879 56.100 0.054 0.000 1.079 211 R CB -1.318 29.007 30.300 0.042 0.000 1.317 211 R HN 0.203 nan 8.270 nan 0.000 0.568 212 S N 0.876 116.636 115.700 0.101 0.000 2.516 212 S HA 0.170 4.636 4.470 -0.006 0.000 0.282 212 S C 0.033 174.725 174.600 0.153 0.000 1.286 212 S CA -0.352 57.930 58.200 0.137 0.000 1.066 212 S CB 1.408 64.716 63.200 0.179 0.000 0.884 212 S HN 0.123 nan 8.310 nan 0.000 0.491 213 V N 4.101 124.106 119.914 0.153 0.000 2.368 213 V HA 0.182 4.298 4.120 -0.006 0.000 0.266 213 V C 0.360 176.587 176.094 0.222 0.000 1.045 213 V CA -0.703 61.697 62.300 0.167 0.000 0.899 213 V CB 0.609 32.518 31.823 0.145 0.000 1.006 213 V HN 1.017 nan 8.190 nan 0.000 0.470 214 C N 7.114 126.570 119.300 0.260 0.000 2.295 214 C HA 0.655 5.111 4.460 -0.006 0.000 0.331 214 C C -0.622 174.584 174.990 0.361 0.000 1.280 214 C CA -0.609 58.622 59.018 0.354 0.000 1.746 214 C CB -0.033 27.954 27.740 0.411 0.000 2.328 214 C HN 0.828 nan 8.230 nan 0.000 0.521 215 Y N 4.406 124.856 120.300 0.250 0.000 2.361 215 Y HA 0.498 5.044 4.550 -0.006 0.000 0.337 215 Y C -0.461 175.533 175.900 0.156 0.000 0.965 215 Y CA -0.305 57.904 58.100 0.182 0.000 1.091 215 Y CB 0.941 39.465 38.460 0.108 0.000 1.182 215 Y HN 0.768 nan 8.280 nan 0.000 0.450 216 D N 5.118 125.527 120.400 0.014 0.000 2.308 216 D HA 0.249 4.885 4.640 -0.006 0.000 0.242 216 D C 0.416 176.736 176.300 0.033 0.000 1.059 216 D CA -0.349 53.668 54.000 0.029 0.000 0.830 216 D CB 1.541 42.417 40.800 0.127 0.000 1.161 216 D HN 0.766 nan 8.370 nan 0.000 0.494 217 M N 1.826 121.502 119.600 0.126 0.000 2.394 217 M HA -0.001 4.475 4.480 -0.006 0.000 0.264 217 M C 0.680 177.075 176.300 0.158 0.000 1.073 217 M CA 0.721 56.139 55.300 0.197 0.000 1.111 217 M CB -0.012 32.676 32.600 0.146 0.000 1.401 217 M HN 0.299 nan 8.290 nan 0.000 0.448 218 M N 0.412 120.055 119.600 0.072 0.000 2.241 218 M HA 0.219 4.696 4.480 -0.006 0.000 0.335 218 M C -0.271 176.092 176.300 0.106 0.000 1.122 218 M CA 0.054 55.372 55.300 0.029 0.000 1.164 218 M CB -0.128 32.459 32.600 -0.023 0.000 1.459 218 M HN 0.137 nan 8.290 nan 0.000 0.461 219 Y N -1.552 118.741 120.300 -0.011 0.000 2.829 219 Y HA 0.905 5.451 4.550 -0.006 0.000 0.322 219 Y C -0.172 175.714 175.900 -0.024 0.000 1.357 219 Y CA -0.788 57.298 58.100 -0.024 0.000 1.081 219 Y CB 1.110 39.552 38.460 -0.030 0.000 1.339 219 Y HN 0.915 nan 8.280 nan 0.000 0.469 220 G N 0.378 109.286 108.800 0.179 0.000 2.362 220 G HA2 0.131 4.087 3.960 -0.006 0.000 0.288 220 G HA3 0.131 4.087 3.960 -0.006 0.000 0.288 220 G C -1.959 172.967 174.900 0.043 0.000 1.305 220 G CA -1.047 44.085 45.100 0.054 0.000 0.910 220 G HN 0.790 nan 8.290 nan 0.000 0.518 221 K N 0.842 121.246 120.400 0.008 0.000 2.351 221 K HA 0.477 4.794 4.320 -0.006 0.000 0.287 221 K C 0.980 177.563 176.600 -0.027 0.000 1.068 221 K CA 1.305 57.584 56.287 -0.013 0.000 0.998 221 K CB -0.449 32.044 32.500 -0.011 0.000 0.968 221 K HN 2.294 nan 8.250 nan 0.000 0.464 222 G N 3.165 111.919 108.800 -0.077 0.000 2.615 222 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.218 222 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.218 222 G C -1.155 173.654 174.900 -0.152 0.000 1.339 222 G CA -0.540 44.482 45.100 -0.129 0.000 0.884 222 G HN 0.549 nan 8.290 nan 0.000 0.559 223 Y N 1.390 121.700 120.300 0.018 0.000 2.304 223 Y HA 0.492 5.039 4.550 -0.006 0.000 0.327 223 Y C 1.723 177.646 175.900 0.038 0.000 1.209 223 Y CA 0.374 58.491 58.100 0.027 0.000 1.299 223 Y CB 0.954 39.425 38.460 0.019 0.000 1.249 223 Y HN 0.856 nan 8.280 nan 0.000 0.519 224 T N -1.898 112.790 114.554 0.224 0.000 2.828 224 T HA 0.174 4.520 4.350 -0.006 0.000 0.290 224 T C 1.375 176.182 174.700 0.178 0.000 1.019 224 T CA -0.262 61.935 62.100 0.163 0.000 1.031 224 T CB 0.865 69.833 68.868 0.167 0.000 1.001 224 T HN 0.629 nan 8.240 nan 0.000 0.531 225 V N -0.845 119.151 119.914 0.136 0.000 2.469 225 V HA -0.059 4.057 4.120 -0.006 0.000 0.251 225 V C 2.006 178.211 176.094 0.186 0.000 1.064 225 V CA 1.707 64.077 62.300 0.117 0.000 1.066 225 V CB -1.644 30.212 31.823 0.055 0.000 0.667 225 V HN 0.825 nan 8.190 nan 0.000 0.461 226 F N 2.325 122.338 119.950 0.104 0.000 2.149 226 F HA 0.043 4.567 4.527 -0.006 0.000 0.294 226 F C 2.276 178.222 175.800 0.245 0.000 1.095 226 F CA 1.931 60.050 58.000 0.199 0.000 1.276 226 F CB -0.353 38.749 39.000 0.171 0.000 1.023 226 F HN 0.134 nan 8.300 nan 0.000 0.480 227 N N 0.670 119.560 118.700 0.316 0.000 2.069 227 N HA -0.201 4.535 4.740 -0.006 0.000 0.191 227 N C 1.775 177.257 175.510 -0.046 0.000 1.031 227 N CA 1.724 54.870 53.050 0.160 0.000 0.852 227 N CB -0.703 37.952 38.487 0.279 0.000 1.018 227 N HN 0.493 nan 8.380 nan 0.000 0.423 228 Q N -1.005 118.795 119.800 0.001 0.000 2.096 228 Q HA -0.175 4.161 4.340 -0.006 0.000 0.204 228 Q C 1.794 177.722 176.000 -0.121 0.000 0.982 228 Q CA 1.368 57.109 55.803 -0.104 0.000 0.850 228 Q CB -0.295 28.439 28.738 -0.006 0.000 0.901 228 Q HN 0.506 nan 8.270 nan 0.000 0.422 229 W N 0.679 121.823 121.300 -0.259 0.000 2.425 229 W HA -0.034 4.622 4.660 -0.006 0.000 0.277 229 W C 2.064 178.263 176.519 -0.532 0.000 1.231 229 W CA 1.343 58.506 57.345 -0.302 0.000 1.248 229 W CB -0.091 29.234 29.460 -0.225 0.000 1.117 229 W HN 0.097 nan 8.180 nan 0.000 0.568 230 A N 0.495 122.942 122.820 -0.623 0.000 1.929 230 A HA -0.083 4.233 4.320 -0.006 0.000 0.216 230 A C 2.031 179.123 177.584 -0.819 0.000 1.176 230 A CA 1.378 52.764 52.037 -1.084 0.000 0.628 230 A CB -0.521 18.177 19.000 -0.504 0.000 0.816 230 A HN 0.341 nan 8.150 nan 0.000 0.444 231 R N -0.422 119.780 120.500 -0.497 0.000 2.061 231 R HA -0.145 4.191 4.340 -0.006 0.000 0.230 231 R C 2.425 178.472 176.300 -0.420 0.000 1.140 231 R CA 1.580 57.449 56.100 -0.386 0.000 0.940 231 R CB -0.612 29.473 30.300 -0.358 0.000 0.839 231 R HN 0.642 nan 8.270 nan 0.000 0.429 232 Q N 0.285 119.803 119.800 -0.470 0.000 2.105 232 Q HA -0.250 4.086 4.340 -0.006 0.000 0.217 232 Q C 0.938 176.573 176.000 -0.609 0.000 1.029 232 Q CA 2.030 57.507 55.803 -0.543 0.000 0.899 232 Q CB -0.476 27.852 28.738 -0.684 0.000 1.000 232 Q HN 0.611 nan 8.270 nan 0.000 0.414 233 H N -0.552 118.206 119.070 -0.520 0.000 2.770 233 H HA 0.384 4.936 4.556 -0.006 0.000 0.315 233 H C 0.013 175.178 175.328 -0.272 0.000 1.127 233 H CA 0.236 56.045 56.048 -0.398 0.000 1.155 233 H CB -0.133 29.338 29.762 -0.484 0.000 1.397 233 H HN 0.436 nan 8.280 nan 0.000 0.538 234 G N 0.325 109.019 108.800 -0.177 0.000 3.137 234 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.686 234 G HA3 -0.156 3.800 3.960 -0.006 0.000 0.686 234 G C -0.606 174.254 174.900 -0.067 0.000 0.988 234 G CA -0.458 44.587 45.100 -0.092 0.000 0.789 234 G HN 0.628 nan 8.290 nan 0.000 0.544 235 C N 3.316 122.585 119.300 -0.051 0.000 3.050 235 C HA 0.748 5.204 4.460 -0.006 0.000 0.416 235 C C 1.552 176.551 174.990 0.014 0.000 0.994 235 C CA 0.387 59.408 59.018 0.005 0.000 1.222 235 C CB 0.668 28.373 27.740 -0.059 0.000 1.612 235 C HN 2.339 nan 8.230 nan 0.000 0.550 236 A N 3.450 126.301 122.820 0.052 0.000 1.858 236 A HA 0.023 4.339 4.320 -0.006 0.000 0.216 236 A C 0.845 178.460 177.584 0.051 0.000 1.190 236 A CA 1.671 53.736 52.037 0.047 0.000 0.617 236 A CB -0.215 18.822 19.000 0.061 0.000 0.827 236 A HN 0.926 nan 8.150 nan 0.000 0.443 237 Q N -2.247 117.600 119.800 0.078 0.000 2.309 237 Q HA 0.582 4.918 4.340 -0.006 0.000 0.273 237 Q C -1.828 174.244 176.000 0.119 0.000 1.040 237 Q CA -0.388 55.468 55.803 0.090 0.000 0.834 237 Q CB 2.018 30.813 28.738 0.095 0.000 1.345 237 Q HN 0.452 nan 8.270 nan 0.000 0.414 238 A N 5.359 128.251 122.820 0.121 0.000 2.360 238 A HA 0.586 4.902 4.320 -0.006 0.000 0.309 238 A C -0.899 176.768 177.584 0.138 0.000 1.311 238 A CA -0.533 51.593 52.037 0.148 0.000 0.805 238 A CB 0.229 19.299 19.000 0.117 0.000 1.144 238 A HN 0.705 nan 8.150 nan 0.000 0.486 239 I N 2.493 123.102 120.570 0.065 0.000 2.392 239 I HA 0.323 4.489 4.170 -0.006 0.000 0.295 239 I C -0.107 175.803 176.117 -0.346 0.000 0.985 239 I CA -0.761 60.474 61.300 -0.107 0.000 1.221 239 I CB 1.788 39.726 38.000 -0.104 0.000 1.366 239 I HN 0.787 nan 8.210 nan 0.000 0.467 240 D N 3.690 123.916 120.400 -0.288 0.000 2.478 240 D HA 0.213 4.850 4.640 -0.006 0.000 0.263 240 D C 0.992 177.041 176.300 -0.419 0.000 1.153 240 D CA -0.758 53.096 54.000 -0.244 0.000 1.038 240 D CB 0.941 41.725 40.800 -0.025 0.000 1.120 240 D HN 0.593 nan 8.370 nan 0.000 0.564 241 G N -0.840 107.892 108.800 -0.112 0.000 3.124 241 G HA2 -0.008 3.949 3.960 -0.006 0.000 0.212 241 G HA3 -0.008 3.949 3.960 -0.006 0.000 0.212 241 G C 1.061 175.972 174.900 0.018 0.000 1.181 241 G CA -0.089 45.059 45.100 0.079 0.000 0.803 241 G HN 0.348 nan 8.290 nan 0.000 0.529 242 L N 1.411 122.550 121.223 -0.140 0.000 2.042 242 L HA 0.082 4.418 4.340 -0.006 0.000 0.210 242 L C 2.665 179.442 176.870 -0.156 0.000 1.076 242 L CA 2.266 56.892 54.840 -0.356 0.000 0.749 242 L CB -0.731 41.152 42.059 -0.292 0.000 0.893 242 L HN 0.152 nan 8.230 nan 0.000 0.432 243 G N -1.096 107.692 108.800 -0.020 0.000 2.448 243 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.219 243 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.219 243 G C 1.623 176.576 174.900 0.089 0.000 1.127 243 G CA 0.885 46.016 45.100 0.052 0.000 0.766 243 G HN 0.465 nan 8.290 nan 0.000 0.552 244 M N -0.351 119.344 119.600 0.158 0.000 2.099 244 M HA 0.055 4.531 4.480 -0.006 0.000 0.262 244 M C 2.361 178.700 176.300 0.066 0.000 1.067 244 M CA 1.198 56.575 55.300 0.128 0.000 1.124 244 M CB -0.137 32.586 32.600 0.204 0.000 1.353 244 M HN 0.220 nan 8.290 nan 0.000 0.410 245 L N 0.374 121.617 121.223 0.032 0.000 1.989 245 L HA -0.162 4.174 4.340 -0.006 0.000 0.211 245 L C 2.166 179.052 176.870 0.026 0.000 1.071 245 L CA 1.790 56.642 54.840 0.019 0.000 0.749 245 L CB -0.912 41.095 42.059 -0.086 0.000 0.890 245 L HN 0.198 nan 8.230 nan 0.000 0.431 246 V N 0.129 120.040 119.914 -0.006 0.000 2.332 246 V HA -0.236 3.880 4.120 -0.006 0.000 0.248 246 V C 2.605 178.746 176.094 0.079 0.000 1.055 246 V CA 1.814 64.138 62.300 0.040 0.000 1.038 246 V CB -1.677 30.154 31.823 0.015 0.000 0.651 246 V HN 0.661 nan 8.190 nan 0.000 0.450 247 G N 0.534 109.360 108.800 0.042 0.000 2.421 247 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.216 247 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.216 247 G C 1.458 176.361 174.900 0.004 0.000 1.171 247 G CA 1.127 46.237 45.100 0.016 0.000 0.775 247 G HN 0.667 nan 8.290 nan 0.000 0.543 248 Q N 0.964 120.782 119.800 0.029 0.000 2.124 248 Q HA 0.215 4.552 4.340 -0.006 0.000 0.202 248 Q C 2.409 178.436 176.000 0.046 0.000 0.977 248 Q CA 2.108 57.930 55.803 0.031 0.000 0.850 248 Q CB -0.932 27.840 28.738 0.058 0.000 0.901 248 Q HN 0.356 nan 8.270 nan 0.000 0.429 249 A N 1.189 124.067 122.820 0.096 0.000 1.902 249 A HA 0.060 4.377 4.320 -0.006 0.000 0.217 249 A C 2.442 180.024 177.584 -0.003 0.000 1.181 249 A CA 1.986 54.120 52.037 0.161 0.000 0.623 249 A CB -1.231 17.840 19.000 0.119 0.000 0.818 249 A HN 0.604 nan 8.150 nan 0.000 0.443 250 A N -0.364 122.364 122.820 -0.155 0.000 1.877 250 A HA -0.164 4.153 4.320 -0.006 0.000 0.216 250 A C 1.956 179.404 177.584 -0.226 0.000 1.186 250 A CA 1.702 53.472 52.037 -0.445 0.000 0.620 250 A CB -0.456 18.348 19.000 -0.327 0.000 0.822 250 A HN 0.468 nan 8.150 nan 0.000 0.443 251 E N 0.319 120.437 120.200 -0.136 0.000 2.077 251 E HA -0.120 4.226 4.350 -0.006 0.000 0.193 251 E C 2.376 178.861 176.600 -0.191 0.000 0.989 251 E CA 1.440 57.765 56.400 -0.124 0.000 0.800 251 E CB -0.481 29.164 29.700 -0.091 0.000 0.746 251 E HN 0.581 nan 8.360 nan 0.000 0.452 252 S N 0.670 116.227 115.700 -0.239 0.000 2.368 252 S HA -0.120 4.347 4.470 -0.006 0.000 0.225 252 S C 1.697 175.853 174.600 -0.740 0.000 1.030 252 S CA 0.834 58.668 58.200 -0.609 0.000 0.999 252 S CB -0.367 62.475 63.200 -0.597 0.000 0.844 252 S HN 0.257 nan 8.310 nan 0.000 0.459 253 F N 1.910 121.661 119.950 -0.333 0.000 2.146 253 F HA -0.098 4.426 4.527 -0.006 0.000 0.298 253 F C 2.258 177.997 175.800 -0.100 0.000 1.096 253 F CA 1.472 59.443 58.000 -0.048 0.000 1.275 253 F CB -0.361 38.542 39.000 -0.161 0.000 1.008 253 F HN 0.129 nan 8.300 nan 0.000 0.480 254 M N 0.304 119.919 119.600 0.025 0.000 2.082 254 M HA -0.189 4.287 4.480 -0.006 0.000 0.258 254 M C 2.027 178.281 176.300 -0.075 0.000 1.069 254 M CA 1.813 57.104 55.300 -0.015 0.000 1.102 254 M CB -1.042 31.529 32.600 -0.049 0.000 1.336 254 M HN 0.290 nan 8.290 nan 0.000 0.404 255 L N -0.609 120.519 121.223 -0.159 0.000 2.042 255 L HA -0.181 4.155 4.340 -0.006 0.000 0.210 255 L C 1.926 178.773 176.870 -0.039 0.000 1.076 255 L CA 1.966 56.715 54.840 -0.150 0.000 0.749 255 L CB -1.016 40.877 42.059 -0.277 0.000 0.893 255 L HN 0.532 nan 8.230 nan 0.000 0.432 256 W N -0.375 120.903 121.300 -0.036 0.000 2.453 256 W HA 0.036 4.693 4.660 -0.005 0.000 0.289 256 W C 2.154 178.603 176.519 -0.116 0.000 1.215 256 W CA 0.278 57.606 57.345 -0.027 0.000 1.297 256 W CB -0.555 28.883 29.460 -0.035 0.000 1.113 256 W HN 0.169 nan 8.180 nan 0.000 0.551 257 R N -0.622 119.836 120.500 -0.069 0.000 2.404 257 R HA 0.209 4.545 4.340 -0.006 0.000 0.237 257 R C 1.434 177.710 176.300 -0.039 0.000 0.907 257 R CA 0.628 56.648 56.100 -0.133 0.000 1.063 257 R CB -0.377 29.642 30.300 -0.469 0.000 1.134 257 R HN 0.142 nan 8.270 nan 0.000 0.529 258 G N 1.864 110.655 108.800 -0.016 0.000 2.176 258 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.252 258 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.252 258 G C -0.180 174.738 174.900 0.030 0.000 1.024 258 G CA 0.287 45.394 45.100 0.011 0.000 0.755 258 G HN 0.209 nan 8.290 nan 0.000 0.507 259 L N -0.939 120.318 121.223 0.057 0.000 2.470 259 L HA 0.522 4.858 4.340 -0.006 0.000 0.268 259 L C 0.326 177.279 176.870 0.138 0.000 0.964 259 L CA -0.993 53.911 54.840 0.108 0.000 0.839 259 L CB 2.205 44.369 42.059 0.176 0.000 1.276 259 L HN 0.174 nan 8.230 nan 0.000 0.403 260 R N 4.750 125.276 120.500 0.044 0.000 2.198 260 R HA 0.450 4.787 4.340 -0.006 0.000 0.339 260 R C -2.282 173.966 176.300 -0.085 0.000 1.020 260 R CA -1.208 54.872 56.100 -0.033 0.000 0.864 260 R CB 1.003 31.275 30.300 -0.048 0.000 1.105 260 R HN 0.332 nan 8.270 nan 0.000 0.463 261 P HA 0.179 nan 4.420 nan 0.000 0.276 261 P C -0.342 176.887 177.300 -0.117 0.000 1.261 261 P CA -0.424 62.537 63.100 -0.232 0.000 0.800 261 P CB 0.693 32.073 31.700 -0.532 0.000 1.066 262 G N -0.560 108.232 108.800 -0.014 0.000 2.378 262 G HA2 0.338 4.295 3.960 -0.006 0.000 0.255 262 G HA3 0.338 4.295 3.960 -0.006 0.000 0.255 262 G C 0.984 175.933 174.900 0.082 0.000 1.270 262 G CA 0.107 45.217 45.100 0.016 0.000 0.876 262 G HN 0.624 nan 8.290 nan 0.000 0.521 263 T N 0.245 114.834 114.554 0.058 0.000 2.980 263 T HA 0.045 4.391 4.350 -0.006 0.000 0.239 263 T C 2.050 176.766 174.700 0.027 0.000 1.011 263 T CA 0.804 62.955 62.100 0.085 0.000 1.171 263 T CB -0.316 68.587 68.868 0.059 0.000 0.873 263 T HN 0.434 nan 8.240 nan 0.000 0.431 264 K N 1.652 122.060 120.400 0.013 0.000 2.127 264 K HA -0.285 4.031 4.320 -0.006 0.000 0.208 264 K C 2.634 179.228 176.600 -0.011 0.000 1.047 264 K CA 2.058 58.345 56.287 0.001 0.000 0.927 264 K CB -0.253 32.249 32.500 0.003 0.000 0.716 264 K HN 0.767 nan 8.250 nan 0.000 0.450 265 Q N -0.012 119.779 119.800 -0.014 0.000 2.079 265 Q HA -0.149 4.187 4.340 -0.006 0.000 0.200 265 Q C 2.062 178.034 176.000 -0.047 0.000 0.974 265 Q CA 1.520 57.307 55.803 -0.027 0.000 0.840 265 Q CB -0.297 28.424 28.738 -0.028 0.000 0.898 265 Q HN 0.377 nan 8.270 nan 0.000 0.430 266 I N 0.415 120.943 120.570 -0.071 0.000 2.500 266 I HA -0.170 3.996 4.170 -0.006 0.000 0.252 266 I C 2.183 178.260 176.117 -0.067 0.000 1.142 266 I CA 0.317 61.541 61.300 -0.127 0.000 1.451 266 I CB -0.077 37.753 38.000 -0.283 0.000 1.093 266 I HN 0.193 nan 8.210 nan 0.000 0.430 267 L N 1.083 122.277 121.223 -0.049 0.000 2.131 267 L HA -0.151 4.185 4.340 -0.006 0.000 0.210 267 L C 2.514 179.365 176.870 -0.032 0.000 1.092 267 L CA 1.758 56.574 54.840 -0.040 0.000 0.759 267 L CB -0.553 41.490 42.059 -0.026 0.000 0.903 267 L HN 0.081 nan 8.230 nan 0.000 0.435 268 R N -0.902 119.584 120.500 -0.023 0.000 2.093 268 R HA -0.056 4.280 4.340 -0.006 0.000 0.224 268 R C 2.041 178.337 176.300 -0.007 0.000 1.101 268 R CA 0.998 57.088 56.100 -0.018 0.000 0.979 268 R CB -0.239 30.052 30.300 -0.015 0.000 0.877 268 R HN 0.366 nan 8.270 nan 0.000 0.441 269 E N 1.095 121.301 120.200 0.011 0.000 2.077 269 E HA -0.173 4.173 4.350 -0.006 0.000 0.193 269 E C 2.119 178.754 176.600 0.058 0.000 0.989 269 E CA 1.056 57.490 56.400 0.057 0.000 0.800 269 E CB -0.149 29.611 29.700 0.101 0.000 0.746 269 E HN 0.350 nan 8.360 nan 0.000 0.452 270 L N 0.442 121.691 121.223 0.044 0.000 2.093 270 L HA -0.130 4.206 4.340 -0.006 0.000 0.208 270 L C 2.647 179.477 176.870 -0.066 0.000 1.085 270 L CA 0.775 55.591 54.840 -0.039 0.000 0.755 270 L CB -0.317 41.710 42.059 -0.053 0.000 0.904 270 L HN 0.035 nan 8.230 nan 0.000 0.435 271 R N 0.971 121.441 120.500 -0.050 0.000 2.105 271 R HA -0.161 4.175 4.340 -0.006 0.000 0.239 271 R C 2.110 178.382 176.300 -0.047 0.000 1.135 271 R CA 1.587 57.655 56.100 -0.053 0.000 0.967 271 R CB -0.208 30.063 30.300 -0.049 0.000 0.861 271 R HN 0.252 nan 8.270 nan 0.000 0.442 272 K N -0.243 120.134 120.400 -0.038 0.000 2.057 272 K HA -0.051 4.265 4.320 -0.006 0.000 0.206 272 K C 1.747 178.319 176.600 -0.046 0.000 1.050 272 K CA 1.448 57.715 56.287 -0.034 0.000 0.935 272 K CB -0.191 32.297 32.500 -0.021 0.000 0.715 272 K HN 0.181 nan 8.250 nan 0.000 0.439 273 N N 1.339 119.998 118.700 -0.068 0.000 2.137 273 N HA -0.164 4.573 4.740 -0.006 0.000 0.190 273 N C 1.830 177.302 175.510 -0.065 0.000 1.017 273 N CA 1.128 54.121 53.050 -0.095 0.000 0.859 273 N CB -0.387 37.988 38.487 -0.187 0.000 1.002 273 N HN 0.138 nan 8.380 nan 0.000 0.428 274 L N 0.464 121.659 121.223 -0.047 0.000 1.988 274 L HA -0.082 4.255 4.340 -0.006 0.000 0.207 274 L C 1.178 178.033 176.870 -0.025 0.000 1.071 274 L CA 0.979 55.808 54.840 -0.018 0.000 0.744 274 L CB -0.441 41.620 42.059 0.005 0.000 0.893 274 L HN 0.130 nan 8.230 nan 0.000 0.433 275 E N 0.000 120.180 120.200 -0.034 0.000 2.725 275 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 275 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 275 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440