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 3krb_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMQYPPRLGF GTWQAPPEAV QTAVETALMT GYRHIDCAYV YQNEEAIGRA DATA SEQUENCE FGKIFKDASS GIKREDVWIT SKLWNYNHRP ELVREQCKKT MSDLQVDYLD DATA SEQUENCE LFLVHWPLAF VRNDVGDLFP KDAEGRAMLE KVPLADTWRA MEQLVEEGLV DATA SEQUENCE KHIGVSNYTV PLLADLLNYA KIKPLVNQIE IHPWHPNDAT VKFCLDNGIG DATA SEQUENCE VTAYSPMGGS YAXXXXXXXT QKNVILECKT LKAIADAKGT SPHCVALAWH DATA SEQUENCE VKKWNTSMYS VIPKSQTPAR IEANFKCTEV QLSDDDMDAI NNIHLNKRIR DATA SEQUENCE FCDPAIFWKV PLFD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.664 174.600 0.107 0.000 1.055 0 S CA 0.000 58.235 58.200 0.058 0.000 1.107 0 S CB 0.000 63.226 63.200 0.044 0.000 0.593 1 M N 2.034 121.735 119.600 0.169 0.000 2.180 1 M HA 0.469 4.947 4.480 -0.003 0.000 0.358 1 M C 0.679 177.143 176.300 0.274 0.000 1.233 1 M CA -0.196 55.253 55.300 0.248 0.000 1.114 1 M CB 1.607 34.463 32.600 0.427 0.000 1.594 1 M HN 0.244 nan 8.290 nan 0.000 0.467 2 Q N 1.647 121.537 119.800 0.150 0.000 2.259 2 Q HA 0.155 4.494 4.340 -0.003 0.000 0.201 2 Q C -0.814 174.961 176.000 -0.375 0.000 0.938 2 Q CA 1.116 56.906 55.803 -0.021 0.000 0.872 2 Q CB 0.495 29.237 28.738 0.008 0.000 0.971 2 Q HN 0.564 nan 8.270 nan 0.000 0.494 3 Y N -1.010 119.196 120.300 -0.157 0.000 2.605 3 Y HA 0.430 4.979 4.550 -0.002 0.000 0.343 3 Y C -2.233 173.018 175.900 -1.081 0.000 1.036 3 Y CA -3.141 54.646 58.100 -0.521 0.000 1.065 3 Y CB 1.156 39.428 38.460 -0.313 0.000 1.288 3 Y HN -0.186 nan 8.280 nan 0.000 0.481 4 P HA 0.064 nan 4.420 nan 0.000 0.265 4 P C -2.583 174.325 177.300 -0.653 0.000 1.193 4 P CA -0.795 61.263 63.100 -1.737 0.000 0.765 4 P CB -0.032 30.724 31.700 -1.574 0.000 0.823 5 P HA 0.010 nan 4.420 nan 0.000 0.265 5 P C 1.131 178.511 177.300 0.134 0.000 1.187 5 P CA 0.311 63.417 63.100 0.011 0.000 0.766 5 P CB 0.414 32.217 31.700 0.170 0.000 0.820 6 R N 1.553 122.115 120.500 0.102 0.000 2.103 6 R HA -0.142 4.196 4.340 -0.003 0.000 0.242 6 R C 0.720 177.122 176.300 0.169 0.000 1.142 6 R CA 1.134 57.307 56.100 0.121 0.000 0.960 6 R CB -0.592 29.761 30.300 0.088 0.000 0.858 6 R HN 0.330 nan 8.270 nan 0.000 0.439 7 L N 1.160 122.491 121.223 0.180 0.000 2.264 7 L HA 0.396 4.735 4.340 -0.003 0.000 0.287 7 L C -0.044 177.019 176.870 0.322 0.000 1.039 7 L CA -0.093 54.867 54.840 0.199 0.000 0.829 7 L CB 1.203 43.316 42.059 0.090 0.000 1.211 7 L HN 0.061 nan 8.230 nan 0.000 0.427 8 G N 3.215 112.134 108.800 0.200 0.000 2.887 8 G HA2 0.564 4.522 3.960 -0.003 0.000 0.277 8 G HA3 0.564 4.522 3.960 -0.003 0.000 0.277 8 G C -1.725 173.321 174.900 0.244 0.000 1.346 8 G CA -0.448 44.645 45.100 -0.012 0.000 1.058 8 G HN 0.411 nan 8.290 nan 0.000 0.535 9 F N 0.021 119.906 119.950 -0.109 0.000 2.585 9 F HA 0.620 5.145 4.527 -0.003 0.000 0.319 9 F C 0.243 176.001 175.800 -0.070 0.000 1.165 9 F CA -0.815 57.094 58.000 -0.153 0.000 0.949 9 F CB 1.564 40.333 39.000 -0.386 0.000 1.218 9 F HN 0.730 nan 8.300 nan 0.000 0.453 10 G N 1.772 110.178 108.800 -0.657 0.000 2.451 10 G HA2 0.462 4.420 3.960 -0.003 0.000 0.303 10 G HA3 0.462 4.420 3.960 -0.003 0.000 0.303 10 G C 0.160 174.720 174.900 -0.567 0.000 1.166 10 G CA -0.029 44.820 45.100 -0.417 0.000 0.884 10 G HN 0.858 nan 8.290 nan 0.000 0.514 11 T N -3.141 111.290 114.554 -0.203 0.000 3.144 11 T HA 0.071 4.419 4.350 -0.003 0.000 0.290 11 T C 0.024 174.621 174.700 -0.173 0.000 0.966 11 T CA -0.506 61.513 62.100 -0.134 0.000 0.907 11 T CB -0.093 68.812 68.868 0.062 0.000 1.152 11 T HN 0.417 nan 8.240 nan 0.000 0.532 12 W N 3.464 124.369 121.300 -0.659 0.000 2.251 12 W HA 0.395 5.054 4.660 -0.003 0.000 0.327 12 W C 0.700 176.894 176.519 -0.541 0.000 1.361 12 W CA -0.201 56.510 57.345 -1.056 0.000 1.234 12 W CB -0.016 28.796 29.460 -1.079 0.000 1.212 12 W HN 0.538 nan 8.180 nan 0.000 0.557 13 Q N 1.707 121.169 119.800 -0.564 0.000 2.342 13 Q HA -0.231 4.107 4.340 -0.003 0.000 0.196 13 Q C 0.125 175.926 176.000 -0.332 0.000 0.629 13 Q CA 1.160 56.609 55.803 -0.589 0.000 1.365 13 Q CB -2.074 26.098 28.738 -0.943 0.000 1.406 13 Q HN 0.617 nan 8.270 nan 0.000 0.840 14 A N 1.810 124.491 122.820 -0.231 0.000 2.347 14 A HA 0.541 4.859 4.320 -0.003 0.000 0.287 14 A C -2.118 175.406 177.584 -0.100 0.000 1.199 14 A CA -1.027 50.919 52.037 -0.152 0.000 0.851 14 A CB 0.277 19.207 19.000 -0.117 0.000 1.118 14 A HN -0.056 nan 8.150 nan 0.000 0.525 15 P HA 0.161 nan 4.420 nan 0.000 0.272 15 P C -1.944 175.327 177.300 -0.050 0.000 1.230 15 P CA -1.249 61.811 63.100 -0.067 0.000 0.788 15 P CB 0.156 31.814 31.700 -0.069 0.000 0.949 16 P HA -0.214 nan 4.420 nan 0.000 0.216 16 P C 1.060 178.335 177.300 -0.043 0.000 1.154 16 P CA 1.721 64.799 63.100 -0.038 0.000 0.865 16 P CB -0.181 31.499 31.700 -0.033 0.000 0.789 17 E N -1.359 118.816 120.200 -0.042 0.000 2.338 17 E HA -0.048 4.301 4.350 -0.003 0.000 0.197 17 E C 1.762 178.336 176.600 -0.043 0.000 1.007 17 E CA 0.920 57.296 56.400 -0.041 0.000 0.849 17 E CB -0.218 29.459 29.700 -0.038 0.000 0.774 17 E HN 0.238 nan 8.360 nan 0.000 0.506 18 A N 0.197 122.989 122.820 -0.047 0.000 2.108 18 A HA 0.081 4.399 4.320 -0.003 0.000 0.206 18 A C 2.053 179.614 177.584 -0.038 0.000 1.212 18 A CA -0.109 51.902 52.037 -0.044 0.000 0.843 18 A CB 0.117 19.086 19.000 -0.051 0.000 0.902 18 A HN 0.160 nan 8.150 nan 0.000 0.477 19 V N 0.130 120.020 119.914 -0.040 0.000 2.667 19 V HA -0.216 3.903 4.120 -0.003 0.000 0.252 19 V C 2.355 178.420 176.094 -0.049 0.000 1.065 19 V CA 2.473 64.756 62.300 -0.028 0.000 1.083 19 V CB -0.170 31.636 31.823 -0.028 0.000 0.692 19 V HN 0.744 nan 8.190 nan 0.000 0.468 20 Q N -0.646 119.112 119.800 -0.071 0.000 2.020 20 Q HA -0.207 4.132 4.340 -0.003 0.000 0.202 20 Q C 2.172 178.116 176.000 -0.093 0.000 0.982 20 Q CA 2.490 58.232 55.803 -0.102 0.000 0.838 20 Q CB -0.280 28.403 28.738 -0.093 0.000 0.899 20 Q HN 0.637 nan 8.270 nan 0.000 0.423 21 T N 0.859 115.372 114.554 -0.069 0.000 2.759 21 T HA -0.163 4.186 4.350 -0.003 0.000 0.269 21 T C 1.741 176.401 174.700 -0.068 0.000 1.042 21 T CA 1.238 63.299 62.100 -0.065 0.000 1.140 21 T CB -0.375 68.464 68.868 -0.049 0.000 0.864 21 T HN 0.478 nan 8.240 nan 0.000 0.455 22 A N 0.842 123.641 122.820 -0.035 0.000 1.877 22 A HA -0.044 4.274 4.320 -0.003 0.000 0.216 22 A C 2.587 180.110 177.584 -0.103 0.000 1.186 22 A CA 1.400 53.440 52.037 0.006 0.000 0.620 22 A CB -0.953 18.137 19.000 0.150 0.000 0.822 22 A HN 0.362 nan 8.150 nan 0.000 0.443 23 V N 0.046 119.920 119.914 -0.067 0.000 2.358 23 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 23 V C 2.374 178.346 176.094 -0.204 0.000 1.047 23 V CA 2.145 64.358 62.300 -0.146 0.000 1.035 23 V CB -0.883 30.855 31.823 -0.141 0.000 0.658 23 V HN 0.628 nan 8.190 nan 0.000 0.452 24 E N 0.079 120.181 120.200 -0.164 0.000 2.070 24 E HA -0.240 4.108 4.350 -0.003 0.000 0.197 24 E C 2.286 178.799 176.600 -0.145 0.000 1.004 24 E CA 2.064 58.383 56.400 -0.136 0.000 0.805 24 E CB -0.341 29.293 29.700 -0.109 0.000 0.744 24 E HN 0.582 nan 8.360 nan 0.000 0.451 25 T N 0.786 115.241 114.554 -0.165 0.000 2.746 25 T HA -0.160 4.189 4.350 -0.003 0.000 0.267 25 T C 1.981 176.538 174.700 -0.237 0.000 1.039 25 T CA 1.214 63.216 62.100 -0.163 0.000 1.142 25 T CB -0.283 68.503 68.868 -0.136 0.000 0.866 25 T HN 0.277 nan 8.240 nan 0.000 0.444 26 A N 1.372 123.917 122.820 -0.458 0.000 1.883 26 A HA -0.038 4.280 4.320 -0.003 0.000 0.217 26 A C 2.325 179.780 177.584 -0.214 0.000 1.186 26 A CA 1.364 53.028 52.037 -0.622 0.000 0.624 26 A CB -0.956 17.069 19.000 -1.625 0.000 0.822 26 A HN 0.470 nan 8.150 nan 0.000 0.444 27 L N -1.160 119.963 121.223 -0.166 0.000 2.017 27 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 27 L C 2.774 179.612 176.870 -0.052 0.000 1.073 27 L CA 1.219 56.043 54.840 -0.027 0.000 0.745 27 L CB -0.478 41.599 42.059 0.030 0.000 0.894 27 L HN 0.336 nan 8.230 nan 0.000 0.432 28 M N -1.039 118.512 119.600 -0.081 0.000 2.296 28 M HA -0.109 4.370 4.480 -0.003 0.000 0.265 28 M C 2.286 178.517 176.300 -0.116 0.000 1.064 28 M CA 1.517 56.774 55.300 -0.072 0.000 1.109 28 M CB -1.413 31.151 32.600 -0.060 0.000 1.396 28 M HN 0.204 nan 8.290 nan 0.000 0.430 29 T N -0.115 114.331 114.554 -0.180 0.000 2.867 29 T HA 0.068 4.416 4.350 -0.003 0.000 0.268 29 T C 1.505 175.814 174.700 -0.651 0.000 1.057 29 T CA 1.701 63.610 62.100 -0.318 0.000 1.136 29 T CB -0.112 68.590 68.868 -0.276 0.000 0.874 29 T HN 0.678 nan 8.240 nan 0.000 0.466 30 G N -0.493 107.962 108.800 -0.575 0.000 2.273 30 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.162 30 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.162 30 G C -0.075 174.615 174.900 -0.350 0.000 1.006 30 G CA -0.757 44.029 45.100 -0.523 0.000 0.704 30 G HN 0.491 nan 8.290 nan 0.000 0.487 31 Y N 0.982 121.042 120.300 -0.400 0.000 2.610 31 Y HA 0.477 5.026 4.550 -0.003 0.000 0.332 31 Y C 1.598 177.577 175.900 0.131 0.000 1.201 31 Y CA 0.090 58.214 58.100 0.040 0.000 1.465 31 Y CB 0.616 39.090 38.460 0.023 0.000 1.283 31 Y HN -0.053 nan 8.280 nan 0.000 0.563 32 R N 2.127 122.869 120.500 0.403 0.000 2.629 32 R HA 0.105 4.443 4.340 -0.003 0.000 0.408 32 R C -1.052 175.525 176.300 0.461 0.000 1.057 32 R CA -0.176 56.139 56.100 0.358 0.000 1.119 32 R CB -0.064 30.404 30.300 0.280 0.000 1.403 32 R HN 0.799 nan 8.270 nan 0.000 0.576 33 H N 0.105 119.404 119.070 0.381 0.000 3.181 33 H HA 0.339 4.893 4.556 -0.003 0.000 0.331 33 H C -1.148 174.430 175.328 0.417 0.000 0.988 33 H CA -0.559 55.723 56.048 0.389 0.000 1.449 33 H CB 1.129 31.049 29.762 0.264 0.000 1.749 33 H HN -0.142 nan 8.280 nan 0.000 0.501 34 I N 4.302 125.261 120.570 0.648 0.000 2.406 34 I HA 0.134 4.302 4.170 -0.003 0.000 0.290 34 I C -0.261 176.152 176.117 0.492 0.000 0.999 34 I CA -0.498 61.114 61.300 0.520 0.000 1.124 34 I CB 1.365 39.727 38.000 0.604 0.000 1.289 34 I HN 0.715 nan 8.210 nan 0.000 0.441 35 D N 5.382 125.975 120.400 0.322 0.000 2.280 35 D HA 0.508 5.147 4.640 -0.003 0.000 0.236 35 D C -0.799 175.668 176.300 0.279 0.000 1.082 35 D CA 0.096 54.271 54.000 0.292 0.000 0.834 35 D CB 0.967 41.880 40.800 0.189 0.000 1.100 35 D HN 0.507 nan 8.370 nan 0.000 0.486 36 C N 2.785 122.243 119.300 0.262 0.000 2.822 36 C HA 1.041 5.499 4.460 -0.003 0.000 0.341 36 C C -0.296 174.684 174.990 -0.017 0.000 1.301 36 C CA -0.587 58.565 59.018 0.222 0.000 1.706 36 C CB 0.994 28.870 27.740 0.226 0.000 2.178 36 C HN 0.787 nan 8.230 nan 0.000 0.481 37 A N -0.801 121.865 122.820 -0.256 0.000 2.594 37 A HA 0.574 4.892 4.320 -0.003 0.000 0.296 37 A C -0.315 177.151 177.584 -0.197 0.000 1.061 37 A CA -0.458 51.308 52.037 -0.453 0.000 0.689 37 A CB 0.167 18.461 19.000 -1.176 0.000 1.280 37 A HN 1.044 nan 8.150 nan 0.000 0.406 38 Y N 2.183 122.421 120.300 -0.103 0.000 2.114 38 Y HA -0.193 4.355 4.550 -0.003 0.000 0.282 38 Y C 1.943 177.757 175.900 -0.142 0.000 1.165 38 Y CA 3.135 61.216 58.100 -0.032 0.000 1.148 38 Y CB 0.083 38.595 38.460 0.088 0.000 0.972 38 Y HN 0.511 nan 8.280 nan 0.000 0.504 39 V N 0.190 120.045 119.914 -0.097 0.000 3.078 39 V HA -0.231 3.887 4.120 -0.003 0.000 0.265 39 V C 1.330 177.377 176.094 -0.078 0.000 1.122 39 V CA 1.323 63.365 62.300 -0.429 0.000 1.141 39 V CB -0.924 30.266 31.823 -1.055 0.000 0.735 39 V HN 0.559 nan 8.190 nan 0.000 0.498 40 Y N 0.362 120.653 120.300 -0.015 0.000 2.561 40 Y HA 0.111 4.660 4.550 -0.003 0.000 0.291 40 Y C 1.727 177.628 175.900 0.002 0.000 1.141 40 Y CA -0.259 57.893 58.100 0.086 0.000 1.303 40 Y CB -0.937 37.613 38.460 0.151 0.000 1.015 40 Y HN 0.479 nan 8.280 nan 0.000 0.547 41 Q N 0.365 120.185 119.800 0.032 0.000 2.494 41 Q HA -0.258 4.080 4.340 -0.003 0.000 0.272 41 Q C -0.179 175.811 176.000 -0.016 0.000 1.145 41 Q CA 0.814 56.582 55.803 -0.059 0.000 0.943 41 Q CB -2.076 26.636 28.738 -0.044 0.000 1.338 41 Q HN 0.703 nan 8.270 nan 0.000 0.492 42 N N -2.132 116.582 118.700 0.022 0.000 2.217 42 N HA 0.086 4.825 4.740 -0.003 0.000 0.239 42 N C 0.489 176.004 175.510 0.008 0.000 1.330 42 N CA -0.116 52.943 53.050 0.016 0.000 0.838 42 N CB 0.297 38.806 38.487 0.037 0.000 1.287 42 N HN 0.190 nan 8.380 nan 0.000 0.498 43 E N 0.874 121.080 120.200 0.010 0.000 2.150 43 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 43 E C 1.116 177.713 176.600 -0.005 0.000 0.985 43 E CA 0.837 57.251 56.400 0.022 0.000 0.814 43 E CB 0.181 29.916 29.700 0.059 0.000 0.752 43 E HN 0.567 nan 8.360 nan 0.000 0.466 44 E N 0.654 120.846 120.200 -0.014 0.000 2.110 44 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 44 E C 1.986 178.559 176.600 -0.046 0.000 0.988 44 E CA 0.916 57.305 56.400 -0.018 0.000 0.804 44 E CB 0.012 29.702 29.700 -0.015 0.000 0.745 44 E HN 0.207 nan 8.360 nan 0.000 0.458 45 A N 0.863 123.649 122.820 -0.056 0.000 1.898 45 A HA -0.128 4.191 4.320 -0.003 0.000 0.216 45 A C 2.113 179.613 177.584 -0.139 0.000 1.181 45 A CA 1.073 53.063 52.037 -0.078 0.000 0.620 45 A CB -0.540 18.422 19.000 -0.063 0.000 0.819 45 A HN 0.296 nan 8.150 nan 0.000 0.442 46 I N -0.068 120.400 120.570 -0.169 0.000 2.208 46 I HA -0.236 3.933 4.170 -0.003 0.000 0.245 46 I C 2.686 178.506 176.117 -0.495 0.000 1.097 46 I CA 1.212 62.297 61.300 -0.358 0.000 1.363 46 I CB -0.682 37.129 38.000 -0.314 0.000 1.051 46 I HN 0.389 nan 8.210 nan 0.000 0.413 47 G N 0.679 109.347 108.800 -0.219 0.000 2.450 47 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.220 47 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.220 47 G C 1.812 176.669 174.900 -0.071 0.000 1.130 47 G CA 0.462 45.526 45.100 -0.060 0.000 0.760 47 G HN 0.322 nan 8.290 nan 0.000 0.557 48 R N 0.379 120.816 120.500 -0.105 0.000 2.096 48 R HA 0.045 4.383 4.340 -0.003 0.000 0.235 48 R C 3.014 179.241 176.300 -0.122 0.000 1.127 48 R CA 1.024 57.073 56.100 -0.084 0.000 0.968 48 R CB -0.311 29.946 30.300 -0.072 0.000 0.861 48 R HN 0.364 nan 8.270 nan 0.000 0.440 49 A N 0.998 123.691 122.820 -0.211 0.000 1.873 49 A HA -0.146 4.172 4.320 -0.003 0.000 0.215 49 A C 1.817 179.256 177.584 -0.240 0.000 1.186 49 A CA 1.164 53.056 52.037 -0.242 0.000 0.616 49 A CB -0.540 18.263 19.000 -0.327 0.000 0.823 49 A HN 0.142 nan 8.150 nan 0.000 0.442 50 F N 0.503 120.265 119.950 -0.313 0.000 2.102 50 F HA -0.045 4.481 4.527 -0.003 0.000 0.298 50 F C 2.692 178.189 175.800 -0.506 0.000 1.105 50 F CA 0.580 58.198 58.000 -0.637 0.000 1.239 50 F CB -1.437 37.369 39.000 -0.324 0.000 0.991 50 F HN 0.257 nan 8.300 nan 0.000 0.474 51 G N -0.454 108.343 108.800 -0.004 0.000 2.421 51 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.216 51 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.216 51 G C 1.795 176.688 174.900 -0.011 0.000 1.171 51 G CA 0.966 46.083 45.100 0.029 0.000 0.775 51 G HN 0.323 nan 8.290 nan 0.000 0.543 52 K N -0.032 120.336 120.400 -0.054 0.000 2.032 52 K HA -0.043 4.275 4.320 -0.003 0.000 0.209 52 K C 2.453 179.028 176.600 -0.042 0.000 1.048 52 K CA 1.334 57.594 56.287 -0.045 0.000 0.927 52 K CB -0.245 32.218 32.500 -0.061 0.000 0.712 52 K HN 0.397 nan 8.250 nan 0.000 0.441 53 I N -0.085 120.416 120.570 -0.114 0.000 2.339 53 I HA -0.175 3.994 4.170 -0.003 0.000 0.245 53 I C 1.713 177.873 176.117 0.071 0.000 1.096 53 I CA 0.598 61.850 61.300 -0.079 0.000 1.408 53 I CB -0.113 37.785 38.000 -0.171 0.000 1.092 53 I HN 0.070 nan 8.210 nan 0.000 0.423 54 F N 1.489 121.477 119.950 0.063 0.000 2.407 54 F HA -0.066 4.459 4.527 -0.003 0.000 0.299 54 F C 2.655 178.472 175.800 0.027 0.000 1.097 54 F CA 1.096 59.117 58.000 0.035 0.000 1.422 54 F CB -1.414 37.596 39.000 0.016 0.000 1.067 54 F HN 0.006 nan 8.300 nan 0.000 0.539 55 K N -0.271 120.242 120.400 0.188 0.000 2.361 55 K HA 0.002 4.320 4.320 -0.003 0.000 0.196 55 K C 0.489 177.138 176.600 0.082 0.000 1.039 55 K CA 0.948 57.304 56.287 0.115 0.000 1.001 55 K CB -0.626 31.923 32.500 0.081 0.000 0.795 55 K HN 0.171 nan 8.250 nan 0.000 0.495 56 D N 0.208 120.655 120.400 0.078 0.000 2.393 56 D HA 0.442 5.081 4.640 -0.003 0.000 0.232 56 D C 1.106 177.444 176.300 0.063 0.000 1.192 56 D CA 0.087 54.121 54.000 0.056 0.000 0.882 56 D CB 1.111 41.934 40.800 0.038 0.000 1.038 56 D HN 0.177 nan 8.370 nan 0.000 0.499 57 A N 3.107 125.958 122.820 0.051 0.000 2.131 57 A HA -0.139 4.179 4.320 -0.003 0.000 0.220 57 A C 2.067 179.676 177.584 0.041 0.000 1.158 57 A CA 1.293 53.358 52.037 0.047 0.000 0.665 57 A CB -0.210 18.811 19.000 0.035 0.000 0.795 57 A HN 0.496 nan 8.150 nan 0.000 0.460 58 S N -0.036 115.686 115.700 0.037 0.000 2.496 58 S HA -0.074 4.394 4.470 -0.003 0.000 0.224 58 S C 2.134 176.754 174.600 0.033 0.000 0.996 58 S CA 1.304 59.522 58.200 0.030 0.000 0.927 58 S CB -0.432 62.782 63.200 0.022 0.000 0.774 58 S HN 0.855 nan 8.310 nan 0.000 0.524 59 S N 0.282 116.008 115.700 0.044 0.000 2.453 59 S HA 0.186 4.654 4.470 -0.003 0.000 0.231 59 S C 1.735 176.367 174.600 0.052 0.000 1.005 59 S CA 1.039 59.266 58.200 0.045 0.000 0.949 59 S CB -0.857 62.379 63.200 0.059 0.000 0.774 59 S HN 1.136 nan 8.310 nan 0.000 0.510 60 G N 0.872 109.707 108.800 0.059 0.000 2.148 60 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.254 60 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.254 60 G C -0.066 174.881 174.900 0.078 0.000 0.981 60 G CA 0.374 45.509 45.100 0.058 0.000 0.670 60 G HN 0.630 nan 8.290 nan 0.000 0.528 61 I N 0.154 120.793 120.570 0.116 0.000 2.478 61 I HA 0.678 4.846 4.170 -0.003 0.000 0.287 61 I C 0.312 176.557 176.117 0.213 0.000 1.042 61 I CA -0.437 60.963 61.300 0.167 0.000 1.067 61 I CB 1.730 39.864 38.000 0.224 0.000 1.233 61 I HN 0.235 nan 8.210 nan 0.000 0.431 62 K N 3.535 123.982 120.400 0.079 0.000 2.185 62 K HA 0.495 4.814 4.320 -0.003 0.000 0.240 62 K C 0.743 177.050 176.600 -0.488 0.000 0.983 62 K CA -0.684 55.559 56.287 -0.073 0.000 0.873 62 K CB 1.100 33.559 32.500 -0.069 0.000 1.118 62 K HN 0.658 nan 8.250 nan 0.000 0.441 63 R N 0.330 120.271 120.500 -0.931 0.000 2.119 63 R HA -0.179 4.159 4.340 -0.003 0.000 0.246 63 R C 1.370 177.314 176.300 -0.594 0.000 1.146 63 R CA 2.806 58.102 56.100 -1.341 0.000 0.962 63 R CB -0.316 29.504 30.300 -0.800 0.000 0.863 63 R HN 0.863 nan 8.270 nan 0.000 0.442 64 E N 0.159 120.193 120.200 -0.276 0.000 2.482 64 E HA -0.053 4.295 4.350 -0.003 0.000 0.196 64 E C 0.747 177.317 176.600 -0.049 0.000 1.047 64 E CA 0.932 57.276 56.400 -0.093 0.000 0.869 64 E CB 0.072 29.741 29.700 -0.052 0.000 0.836 64 E HN 0.434 nan 8.360 nan 0.000 0.520 65 D N -0.339 120.018 120.400 -0.071 0.000 2.348 65 D HA 0.001 4.639 4.640 -0.003 0.000 0.211 65 D C -0.097 176.253 176.300 0.083 0.000 0.998 65 D CA 0.363 54.379 54.000 0.026 0.000 0.873 65 D CB 0.566 41.393 40.800 0.046 0.000 0.925 65 D HN -0.016 nan 8.370 nan 0.000 0.524 66 V N 0.977 120.907 119.914 0.026 0.000 2.555 66 V HA 0.210 4.328 4.120 -0.003 0.000 0.302 66 V C -0.506 175.671 176.094 0.139 0.000 1.038 66 V CA -1.159 61.220 62.300 0.131 0.000 0.887 66 V CB 2.774 34.691 31.823 0.156 0.000 0.991 66 V HN 0.119 nan 8.190 nan 0.000 0.434 67 W N 6.449 127.798 121.300 0.082 0.000 2.332 67 W HA 0.603 5.261 4.660 -0.002 0.000 0.306 67 W C -1.229 175.349 176.519 0.100 0.000 1.149 67 W CA -0.767 56.612 57.345 0.056 0.000 1.271 67 W CB 1.070 30.527 29.460 -0.005 0.000 1.243 67 W HN 0.450 nan 8.180 nan 0.000 0.459 68 I N 6.227 126.757 120.570 -0.066 0.000 2.378 68 I HA 0.207 4.376 4.170 -0.003 0.000 0.291 68 I C 0.122 176.279 176.117 0.067 0.000 0.992 68 I CA -0.377 60.963 61.300 0.066 0.000 1.154 68 I CB 2.032 39.952 38.000 -0.134 0.000 1.315 68 I HN 0.098 nan 8.210 nan 0.000 0.448 69 T N 4.164 118.902 114.554 0.306 0.000 2.823 69 T HA 0.496 4.845 4.350 -0.003 0.000 0.279 69 T C -0.308 174.545 174.700 0.254 0.000 0.998 69 T CA -0.466 61.816 62.100 0.305 0.000 0.994 69 T CB 1.941 71.063 68.868 0.423 0.000 0.960 69 T HN 0.601 nan 8.240 nan 0.000 0.448 70 S N 1.613 117.468 115.700 0.260 0.000 2.851 70 S HA 0.767 5.236 4.470 -0.003 0.000 0.313 70 S C -1.713 172.982 174.600 0.157 0.000 1.163 70 S CA -0.868 57.474 58.200 0.236 0.000 0.850 70 S CB 1.132 64.515 63.200 0.306 0.000 1.245 70 S HN 0.625 nan 8.310 nan 0.000 0.558 71 K N 1.124 121.538 120.400 0.024 0.000 2.525 71 K HA 0.414 4.732 4.320 -0.003 0.000 0.254 71 K C -1.723 174.730 176.600 -0.245 0.000 0.934 71 K CA -0.739 55.362 56.287 -0.311 0.000 0.802 71 K CB 1.954 34.211 32.500 -0.406 0.000 1.295 71 K HN 0.440 nan 8.250 nan 0.000 0.433 72 L N 3.518 124.371 121.223 -0.618 0.000 2.361 72 L HA 0.209 4.548 4.340 -0.003 0.000 0.278 72 L C -0.213 176.708 176.870 0.085 0.000 1.113 72 L CA 0.035 54.711 54.840 -0.274 0.000 0.849 72 L CB 0.209 42.024 42.059 -0.407 0.000 1.155 72 L HN 0.658 nan 8.230 nan 0.000 0.452 73 W N 5.441 126.700 121.300 -0.070 0.000 2.161 73 W HA 0.032 4.690 4.660 -0.003 0.000 0.344 73 W C 0.652 177.144 176.519 -0.045 0.000 1.262 73 W CA -0.777 56.523 57.345 -0.074 0.000 1.270 73 W CB 0.863 30.188 29.460 -0.224 0.000 1.126 73 W HN 0.687 nan 8.180 nan 0.000 0.598 74 N N 1.740 119.425 118.700 -1.691 0.000 2.205 74 N HA -0.281 4.457 4.740 -0.003 0.000 0.186 74 N C 1.331 176.330 175.510 -0.852 0.000 1.015 74 N CA 1.896 54.022 53.050 -1.539 0.000 0.862 74 N CB -0.696 36.169 38.487 -2.703 0.000 0.986 74 N HN 0.621 nan 8.380 nan 0.000 0.429 75 Y N -1.746 118.151 120.300 -0.671 0.000 2.578 75 Y HA 0.285 4.834 4.550 -0.003 0.000 0.297 75 Y C 0.228 176.100 175.900 -0.048 0.000 1.176 75 Y CA -0.303 57.701 58.100 -0.159 0.000 1.315 75 Y CB 0.006 38.507 38.460 0.068 0.000 1.031 75 Y HN -0.124 nan 8.280 nan 0.000 0.524 76 N N 0.505 119.377 118.700 0.285 0.000 2.328 76 N HA 0.059 4.798 4.740 -0.003 0.000 0.247 76 N C 0.454 176.074 175.510 0.183 0.000 1.165 76 N CA 0.004 53.176 53.050 0.202 0.000 0.873 76 N CB -0.400 38.187 38.487 0.168 0.000 1.125 76 N HN 0.620 nan 8.380 nan 0.000 0.513 77 H N 0.098 119.160 119.070 -0.013 0.000 2.502 77 H HA 0.142 4.696 4.556 -0.003 0.000 0.283 77 H C 0.369 175.704 175.328 0.012 0.000 1.015 77 H CA 0.276 56.320 56.048 -0.007 0.000 1.298 77 H CB 0.750 30.495 29.762 -0.028 0.000 1.411 77 H HN 0.019 nan 8.280 nan 0.000 0.556 78 R N 1.454 122.025 120.500 0.120 0.000 2.522 78 R HA -0.047 4.291 4.340 -0.003 0.000 0.284 78 R C -1.753 174.571 176.300 0.040 0.000 1.032 78 R CA -1.292 54.845 56.100 0.062 0.000 1.049 78 R CB 0.305 30.628 30.300 0.037 0.000 0.956 78 R HN 0.176 nan 8.270 nan 0.000 0.422 79 P HA -0.236 nan 4.420 nan 0.000 0.216 79 P C 0.928 178.232 177.300 0.007 0.000 1.153 79 P CA 1.277 64.383 63.100 0.010 0.000 0.858 79 P CB 0.094 31.797 31.700 0.005 0.000 0.789 80 E N 0.037 120.241 120.200 0.006 0.000 2.463 80 E HA -0.137 4.211 4.350 -0.003 0.000 0.201 80 E C 1.470 178.073 176.600 0.005 0.000 1.045 80 E CA 0.967 57.368 56.400 0.002 0.000 0.872 80 E CB -0.977 28.722 29.700 -0.001 0.000 0.797 80 E HN 0.334 nan 8.360 nan 0.000 0.538 81 L N 0.395 121.627 121.223 0.015 0.000 2.616 81 L HA 0.083 4.421 4.340 -0.003 0.000 0.229 81 L C 2.164 179.056 176.870 0.036 0.000 1.110 81 L CA -0.145 54.708 54.840 0.021 0.000 0.884 81 L CB 0.365 42.440 42.059 0.026 0.000 1.115 81 L HN -0.062 nan 8.230 nan 0.000 0.481 82 V N 0.056 119.993 119.914 0.038 0.000 2.302 82 V HA -0.206 3.912 4.120 -0.003 0.000 0.243 82 V C 2.596 178.726 176.094 0.060 0.000 1.036 82 V CA 1.679 64.022 62.300 0.073 0.000 1.020 82 V CB -0.442 31.410 31.823 0.048 0.000 0.657 82 V HN 0.431 nan 8.190 nan 0.000 0.453 83 R N 0.076 120.580 120.500 0.006 0.000 2.081 83 R HA -0.224 4.115 4.340 -0.003 0.000 0.235 83 R C 2.377 178.656 176.300 -0.035 0.000 1.131 83 R CA 2.042 58.121 56.100 -0.035 0.000 0.960 83 R CB -0.264 30.012 30.300 -0.040 0.000 0.856 83 R HN 0.688 nan 8.270 nan 0.000 0.436 84 E N 0.149 120.344 120.200 -0.008 0.000 2.058 84 E HA -0.285 4.064 4.350 -0.003 0.000 0.194 84 E C 2.001 178.610 176.600 0.015 0.000 0.997 84 E CA 1.421 57.823 56.400 0.003 0.000 0.801 84 E CB -0.035 29.673 29.700 0.013 0.000 0.746 84 E HN 0.416 nan 8.360 nan 0.000 0.450 85 Q N 0.093 119.907 119.800 0.024 0.000 2.079 85 Q HA -0.163 4.175 4.340 -0.003 0.000 0.200 85 Q C 2.402 178.414 176.000 0.020 0.000 0.974 85 Q CA 1.428 57.249 55.803 0.031 0.000 0.840 85 Q CB -0.278 28.453 28.738 -0.012 0.000 0.898 85 Q HN 0.462 nan 8.270 nan 0.000 0.430 86 C N 1.085 120.327 119.300 -0.096 0.000 2.398 86 C HA -0.153 4.306 4.460 -0.003 0.000 0.276 86 C C 2.561 177.408 174.990 -0.238 0.000 1.222 86 C CA 1.214 59.967 59.018 -0.440 0.000 1.746 86 C CB -0.667 26.704 27.740 -0.616 0.000 2.039 86 C HN 0.455 nan 8.230 nan 0.000 0.470 87 K N 0.192 120.517 120.400 -0.126 0.000 2.097 87 K HA -0.141 4.177 4.320 -0.003 0.000 0.205 87 K C 2.392 178.984 176.600 -0.013 0.000 1.050 87 K CA 1.155 57.400 56.287 -0.069 0.000 0.938 87 K CB -0.348 32.126 32.500 -0.044 0.000 0.718 87 K HN 0.466 nan 8.250 nan 0.000 0.442 88 K N 1.078 121.497 120.400 0.033 0.000 2.026 88 K HA -0.114 4.204 4.320 -0.003 0.000 0.208 88 K C 1.940 178.610 176.600 0.117 0.000 1.048 88 K CA 1.656 58.000 56.287 0.095 0.000 0.929 88 K CB -0.283 32.317 32.500 0.167 0.000 0.713 88 K HN 0.000 nan 8.250 nan 0.000 0.439 89 T N 1.825 116.461 114.554 0.136 0.000 2.684 89 T HA -0.128 4.221 4.350 -0.003 0.000 0.267 89 T C 2.005 176.750 174.700 0.074 0.000 1.036 89 T CA 1.836 64.027 62.100 0.152 0.000 1.148 89 T CB -0.087 68.892 68.868 0.185 0.000 0.863 89 T HN 0.261 nan 8.240 nan 0.000 0.436 90 M N 0.704 120.304 119.600 0.001 0.000 2.117 90 M HA -0.100 4.379 4.480 -0.003 0.000 0.262 90 M C 2.734 179.047 176.300 0.021 0.000 1.065 90 M CA 1.246 56.539 55.300 -0.013 0.000 1.114 90 M CB -0.570 31.986 32.600 -0.072 0.000 1.361 90 M HN 0.245 nan 8.290 nan 0.000 0.408 91 S N 0.631 116.346 115.700 0.025 0.000 2.359 91 S HA -0.194 4.274 4.470 -0.003 0.000 0.224 91 S C 1.417 176.047 174.600 0.049 0.000 1.035 91 S CA 1.905 60.126 58.200 0.034 0.000 1.018 91 S CB -0.319 62.901 63.200 0.032 0.000 0.876 91 S HN 0.383 nan 8.310 nan 0.000 0.448 92 D N 1.210 121.646 120.400 0.060 0.000 2.123 92 D HA -0.045 4.594 4.640 -0.003 0.000 0.196 92 D C 1.748 178.090 176.300 0.069 0.000 0.992 92 D CA 1.020 55.053 54.000 0.056 0.000 0.833 92 D CB -0.433 40.402 40.800 0.058 0.000 0.954 92 D HN 0.413 nan 8.370 nan 0.000 0.455 93 L N 0.110 121.398 121.223 0.107 0.000 2.610 93 L HA -0.000 4.338 4.340 -0.003 0.000 0.232 93 L C 0.289 177.297 176.870 0.230 0.000 1.149 93 L CA 0.258 55.213 54.840 0.193 0.000 0.872 93 L CB -0.355 41.860 42.059 0.260 0.000 0.992 93 L HN 0.051 nan 8.230 nan 0.000 0.447 94 Q N -0.092 119.786 119.800 0.130 0.000 2.468 94 Q HA -0.174 4.164 4.340 -0.003 0.000 0.289 94 Q C -0.474 175.595 176.000 0.114 0.000 1.299 94 Q CA 0.571 56.443 55.803 0.116 0.000 0.838 94 Q CB -1.891 26.921 28.738 0.124 0.000 1.195 94 Q HN 0.473 nan 8.270 nan 0.000 0.456 95 V N -4.237 115.707 119.914 0.050 0.000 2.864 95 V HA 0.460 4.578 4.120 -0.003 0.000 0.314 95 V C 0.516 176.573 176.094 -0.061 0.000 1.073 95 V CA -0.731 61.538 62.300 -0.053 0.000 0.956 95 V CB 2.167 33.877 31.823 -0.190 0.000 1.023 95 V HN 0.051 nan 8.190 nan 0.000 0.435 96 D N 0.726 121.088 120.400 -0.063 0.000 2.346 96 D HA 0.171 4.810 4.640 -0.003 0.000 0.206 96 D C -0.110 176.225 176.300 0.058 0.000 1.001 96 D CA 1.390 55.398 54.000 0.013 0.000 0.871 96 D CB 0.497 41.340 40.800 0.072 0.000 0.943 96 D HN 0.827 nan 8.370 nan 0.000 0.518 97 Y N -1.228 119.001 120.300 -0.118 0.000 2.581 97 Y HA 0.545 5.093 4.550 -0.003 0.000 0.337 97 Y C -1.574 174.224 175.900 -0.170 0.000 1.108 97 Y CA -1.341 56.666 58.100 -0.155 0.000 1.033 97 Y CB 0.728 39.084 38.460 -0.173 0.000 1.318 97 Y HN -0.360 nan 8.280 nan 0.000 0.459 98 L N 3.371 124.497 121.223 -0.162 0.000 2.343 98 L HA 0.350 4.689 4.340 -0.003 0.000 0.275 98 L C 0.492 177.281 176.870 -0.135 0.000 1.056 98 L CA -0.618 54.089 54.840 -0.221 0.000 0.804 98 L CB 1.311 43.295 42.059 -0.126 0.000 1.203 98 L HN 0.839 nan 8.230 nan 0.000 0.440 99 D N 1.349 121.543 120.400 -0.344 0.000 2.144 99 D HA -0.032 4.606 4.640 -0.003 0.000 0.200 99 D C 0.016 176.068 176.300 -0.413 0.000 0.978 99 D CA 1.538 55.164 54.000 -0.623 0.000 0.833 99 D CB 0.499 40.355 40.800 -1.574 0.000 0.961 99 D HN 0.081 nan 8.370 nan 0.000 0.470 100 L N -0.375 120.753 121.223 -0.158 0.000 2.526 100 L HA 0.405 4.743 4.340 -0.003 0.000 0.263 100 L C -2.038 174.984 176.870 0.252 0.000 0.943 100 L CA -0.771 54.166 54.840 0.161 0.000 0.859 100 L CB 2.330 44.652 42.059 0.439 0.000 1.313 100 L HN -0.273 nan 8.230 nan 0.000 0.406 101 F N 5.403 125.381 119.950 0.047 0.000 2.507 101 F HA 0.705 5.230 4.527 -0.003 0.000 0.328 101 F C -1.447 174.375 175.800 0.037 0.000 1.136 101 F CA -0.790 57.222 58.000 0.020 0.000 0.930 101 F CB 1.384 40.369 39.000 -0.026 0.000 1.166 101 F HN 0.345 nan 8.300 nan 0.000 0.436 102 L N 5.955 127.031 121.223 -0.244 0.000 2.325 102 L HA 0.540 4.879 4.340 -0.003 0.000 0.278 102 L C -0.508 176.161 176.870 -0.336 0.000 1.023 102 L CA -1.473 53.244 54.840 -0.205 0.000 0.811 102 L CB 1.745 43.727 42.059 -0.129 0.000 1.249 102 L HN 0.224 nan 8.230 nan 0.000 0.431 103 V N 1.920 121.754 119.914 -0.133 0.000 2.421 103 V HA -0.073 4.045 4.120 -0.003 0.000 0.271 103 V C 1.291 177.429 176.094 0.074 0.000 1.031 103 V CA 0.235 62.513 62.300 -0.038 0.000 1.032 103 V CB 0.152 32.043 31.823 0.112 0.000 1.009 103 V HN 0.760 nan 8.190 nan 0.000 0.477 104 H N 3.693 122.766 119.070 0.005 0.000 2.353 104 H HA -0.060 4.495 4.556 -0.003 0.000 0.300 104 H C 0.035 175.279 175.328 -0.139 0.000 1.090 104 H CA 1.500 57.545 56.048 -0.005 0.000 1.327 104 H CB 0.337 30.225 29.762 0.211 0.000 1.383 104 H HN 0.587 nan 8.280 nan 0.000 0.508 105 W N -1.198 120.277 121.300 0.291 0.000 3.167 105 W HA 0.274 4.932 4.660 -0.002 0.000 0.324 105 W C -2.168 174.479 176.519 0.214 0.000 1.230 105 W CA -2.252 55.226 57.345 0.221 0.000 1.184 105 W CB 1.314 30.786 29.460 0.020 0.000 1.414 105 W HN -0.138 nan 8.180 nan 0.000 0.551 106 P HA 0.132 nan 4.420 nan 0.000 0.254 106 P C -0.603 176.727 177.300 0.050 0.000 1.631 106 P CA 0.657 63.811 63.100 0.089 0.000 0.861 106 P CB 0.019 31.474 31.700 -0.408 0.000 1.663 107 L N 0.184 121.379 121.223 -0.047 0.000 2.381 107 L HA 0.642 4.980 4.340 -0.003 0.000 0.274 107 L C 0.160 176.595 176.870 -0.724 0.000 0.988 107 L CA -1.095 53.583 54.840 -0.270 0.000 0.824 107 L CB 2.309 44.213 42.059 -0.258 0.000 1.263 107 L HN -0.127 nan 8.230 nan 0.000 0.410 108 A N 3.841 126.372 122.820 -0.481 0.000 2.294 108 A HA 0.661 4.979 4.320 -0.003 0.000 0.316 108 A C -0.727 176.768 177.584 -0.149 0.000 1.359 108 A CA -0.279 51.451 52.037 -0.512 0.000 0.956 108 A CB -0.079 18.820 19.000 -0.168 0.000 1.155 108 A HN 0.399 nan 8.150 nan 0.000 0.544 109 F N 1.873 121.556 119.950 -0.445 0.000 2.375 109 F HA 0.333 4.859 4.527 -0.003 0.000 0.333 109 F C 0.772 176.490 175.800 -0.138 0.000 1.104 109 F CA -1.261 56.559 58.000 -0.300 0.000 1.149 109 F CB 1.243 40.027 39.000 -0.359 0.000 1.190 109 F HN 0.294 nan 8.300 nan 0.000 0.533 110 V N 3.121 123.078 119.914 0.071 0.000 2.872 110 V HA 0.037 4.155 4.120 -0.003 0.000 0.307 110 V C 0.474 176.617 176.094 0.082 0.000 1.072 110 V CA -0.207 62.116 62.300 0.038 0.000 1.148 110 V CB 0.540 32.356 31.823 -0.012 0.000 0.954 110 V HN 0.603 nan 8.190 nan 0.000 0.490 111 R N 3.754 124.253 120.500 -0.002 0.000 2.287 111 R HA 0.283 4.621 4.340 -0.003 0.000 0.316 111 R C 0.053 176.294 176.300 -0.098 0.000 1.050 111 R CA -0.533 55.488 56.100 -0.132 0.000 0.983 111 R CB 0.171 30.286 30.300 -0.308 0.000 1.140 111 R HN 0.950 nan 8.270 nan 0.000 0.528 112 N N 1.632 120.307 118.700 -0.042 0.000 2.364 112 N HA -0.044 4.694 4.740 -0.003 0.000 0.264 112 N C 0.356 175.847 175.510 -0.031 0.000 1.263 112 N CA -0.403 52.634 53.050 -0.022 0.000 0.959 112 N CB 0.551 39.042 38.487 0.007 0.000 1.204 112 N HN 0.457 nan 8.380 nan 0.000 0.550 113 D N -1.393 118.999 120.400 -0.015 0.000 2.312 113 D HA -0.130 4.508 4.640 -0.003 0.000 0.211 113 D C 1.378 177.678 176.300 0.000 0.000 0.964 113 D CA 0.846 54.838 54.000 -0.013 0.000 0.877 113 D CB -0.584 40.212 40.800 -0.008 0.000 0.924 113 D HN 0.389 nan 8.370 nan 0.000 0.515 114 V N -3.357 116.567 119.914 0.016 0.000 3.608 114 V HA 0.464 4.582 4.120 -0.003 0.000 0.269 114 V C 1.566 177.692 176.094 0.053 0.000 1.245 114 V CA 0.380 62.699 62.300 0.033 0.000 1.138 114 V CB -0.606 31.241 31.823 0.040 0.000 0.841 114 V HN 0.324 nan 8.190 nan 0.000 0.451 115 G N 0.594 109.423 108.800 0.050 0.000 2.182 115 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.248 115 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.248 115 G C -0.345 174.702 174.900 0.244 0.000 1.042 115 G CA 0.172 45.332 45.100 0.100 0.000 0.775 115 G HN 0.572 nan 8.290 nan 0.000 0.501 116 D N -0.135 120.384 120.400 0.198 0.000 2.487 116 D HA 0.181 4.820 4.640 -0.003 0.000 0.243 116 D C 1.955 178.430 176.300 0.292 0.000 1.154 116 D CA -0.126 53.996 54.000 0.204 0.000 0.876 116 D CB 0.817 41.711 40.800 0.156 0.000 1.161 116 D HN 0.241 nan 8.370 nan 0.000 0.478 117 L N 1.802 123.067 121.223 0.070 0.000 2.141 117 L HA -0.081 4.257 4.340 -0.003 0.000 0.209 117 L C 0.655 177.350 176.870 -0.293 0.000 1.094 117 L CA 0.938 55.581 54.840 -0.328 0.000 0.763 117 L CB -0.111 41.341 42.059 -1.012 0.000 0.908 117 L HN 0.296 nan 8.230 nan 0.000 0.437 118 F N 0.105 120.225 119.950 0.284 0.000 2.531 118 F HA 0.341 4.867 4.527 -0.003 0.000 0.333 118 F C -2.206 173.568 175.800 -0.043 0.000 1.292 118 F CA -2.572 55.516 58.000 0.148 0.000 1.184 118 F CB -0.110 39.044 39.000 0.256 0.000 1.426 118 F HN -0.181 nan 8.300 nan 0.000 0.559 119 P HA 0.233 nan 4.420 nan 0.000 0.271 119 P C -0.717 176.485 177.300 -0.164 0.000 1.220 119 P CA -0.165 62.895 63.100 -0.066 0.000 0.768 119 P CB 1.411 33.067 31.700 -0.074 0.000 0.848 120 K N 1.736 122.099 120.400 -0.061 0.000 2.464 120 K HA 0.289 4.607 4.320 -0.003 0.000 0.253 120 K C -0.260 176.322 176.600 -0.030 0.000 0.933 120 K CA -0.779 55.473 56.287 -0.057 0.000 0.801 120 K CB 1.642 34.151 32.500 0.014 0.000 1.271 120 K HN 0.445 nan 8.250 nan 0.000 0.430 121 D N 0.590 120.968 120.400 -0.036 0.000 2.414 121 D HA 0.139 4.778 4.640 -0.003 0.000 0.259 121 D C 0.923 177.222 176.300 -0.002 0.000 1.269 121 D CA -0.412 53.576 54.000 -0.020 0.000 1.028 121 D CB 0.360 41.144 40.800 -0.026 0.000 1.093 121 D HN 0.426 nan 8.370 nan 0.000 0.545 122 A N -0.669 122.151 122.820 0.000 0.000 2.070 122 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 122 A C 1.724 179.314 177.584 0.010 0.000 1.159 122 A CA 1.177 53.219 52.037 0.007 0.000 0.656 122 A CB -0.771 18.232 19.000 0.005 0.000 0.800 122 A HN 0.646 nan 8.150 nan 0.000 0.453 123 E N -1.312 118.893 120.200 0.007 0.000 2.481 123 E HA 0.207 4.555 4.350 -0.003 0.000 0.195 123 E C 1.093 177.705 176.600 0.021 0.000 1.047 123 E CA 0.296 56.703 56.400 0.011 0.000 0.867 123 E CB -0.148 29.555 29.700 0.005 0.000 0.858 123 E HN 0.746 nan 8.360 nan 0.000 0.513 124 G N 2.610 111.425 108.800 0.025 0.000 2.137 124 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.237 124 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.237 124 G C 0.158 175.091 174.900 0.055 0.000 1.002 124 G CA 0.321 45.448 45.100 0.046 0.000 0.702 124 G HN 0.240 nan 8.290 nan 0.000 0.515 125 R N 0.467 120.979 120.500 0.021 0.000 2.349 125 R HA 0.686 5.024 4.340 -0.003 0.000 0.299 125 R C 0.945 177.210 176.300 -0.058 0.000 1.027 125 R CA 0.041 56.146 56.100 0.008 0.000 0.958 125 R CB 0.594 30.889 30.300 -0.008 0.000 1.047 125 R HN 0.695 nan 8.270 nan 0.000 0.468 126 A N 5.171 127.924 122.820 -0.110 0.000 2.540 126 A HA 0.088 4.407 4.320 -0.003 0.000 0.239 126 A C 0.112 177.481 177.584 -0.359 0.000 1.061 126 A CA 0.294 52.084 52.037 -0.412 0.000 0.758 126 A CB 0.113 18.662 19.000 -0.751 0.000 0.991 126 A HN 0.775 nan 8.150 nan 0.000 0.502 127 M N 3.235 122.586 119.600 -0.415 0.000 2.084 127 M HA 0.311 4.789 4.480 -0.003 0.000 0.351 127 M C -0.652 175.508 176.300 -0.234 0.000 1.240 127 M CA 0.370 55.523 55.300 -0.246 0.000 1.083 127 M CB 0.286 32.785 32.600 -0.168 0.000 1.593 127 M HN 0.511 nan 8.290 nan 0.000 0.463 128 L N 1.956 123.101 121.223 -0.129 0.000 2.352 128 L HA 0.593 4.932 4.340 -0.003 0.000 0.269 128 L C -0.148 176.702 176.870 -0.033 0.000 1.034 128 L CA -0.705 54.102 54.840 -0.057 0.000 0.806 128 L CB 1.641 43.678 42.059 -0.038 0.000 1.244 128 L HN 0.606 nan 8.230 nan 0.000 0.447 129 E N 0.764 120.955 120.200 -0.015 0.000 2.277 129 E HA 0.202 4.551 4.350 -0.003 0.000 0.266 129 E C -0.948 175.650 176.600 -0.003 0.000 0.901 129 E CA -0.833 55.561 56.400 -0.009 0.000 0.782 129 E CB 1.828 31.529 29.700 0.001 0.000 1.228 129 E HN 0.357 nan 8.360 nan 0.000 0.424 130 K N 3.159 123.560 120.400 0.001 0.000 2.111 130 K HA 0.232 4.550 4.320 -0.003 0.000 0.249 130 K C -1.510 175.101 176.600 0.018 0.000 1.157 130 K CA -0.179 56.111 56.287 0.006 0.000 1.048 130 K CB -0.075 32.426 32.500 0.001 0.000 1.498 130 K HN 0.218 nan 8.250 nan 0.000 0.344 131 V N 5.771 125.704 119.914 0.033 0.000 2.419 131 V HA 0.250 4.369 4.120 -0.003 0.000 0.287 131 V C -2.231 173.904 176.094 0.069 0.000 1.017 131 V CA -2.036 60.298 62.300 0.057 0.000 0.844 131 V CB 1.200 33.081 31.823 0.097 0.000 1.011 131 V HN 0.686 nan 8.190 nan 0.000 0.429 132 P HA 0.162 nan 4.420 nan 0.000 0.264 132 P C 1.127 178.474 177.300 0.078 0.000 1.183 132 P CA 0.051 63.175 63.100 0.039 0.000 0.763 132 P CB 0.771 32.471 31.700 -0.001 0.000 0.807 133 L N 2.216 123.503 121.223 0.107 0.000 2.127 133 L HA -0.247 4.091 4.340 -0.003 0.000 0.211 133 L C 2.271 179.271 176.870 0.217 0.000 1.089 133 L CA 1.832 56.781 54.840 0.182 0.000 0.757 133 L CB -0.784 41.391 42.059 0.194 0.000 0.899 133 L HN 0.462 nan 8.230 nan 0.000 0.434 134 A N -0.274 122.596 122.820 0.083 0.000 1.972 134 A HA -0.213 4.106 4.320 -0.003 0.000 0.219 134 A C 1.850 179.459 177.584 0.043 0.000 1.169 134 A CA 1.868 53.860 52.037 -0.075 0.000 0.635 134 A CB -0.389 18.200 19.000 -0.686 0.000 0.810 134 A HN 0.345 nan 8.150 nan 0.000 0.446 135 D N -0.557 119.860 120.400 0.028 0.000 2.117 135 D HA -0.070 4.568 4.640 -0.003 0.000 0.198 135 D C 2.034 178.368 176.300 0.056 0.000 0.982 135 D CA 1.798 55.816 54.000 0.031 0.000 0.828 135 D CB -0.694 40.118 40.800 0.019 0.000 0.967 135 D HN 0.382 nan 8.370 nan 0.000 0.464 136 T N 0.253 114.853 114.554 0.076 0.000 2.708 136 T HA -0.176 4.173 4.350 -0.003 0.000 0.266 136 T C 1.670 176.421 174.700 0.085 0.000 1.037 136 T CA 0.809 62.928 62.100 0.032 0.000 1.146 136 T CB -0.367 68.452 68.868 -0.082 0.000 0.865 136 T HN 0.350 nan 8.240 nan 0.000 0.435 137 W N 2.359 123.678 121.300 0.033 0.000 2.335 137 W HA -0.253 4.406 4.660 -0.002 0.000 0.311 137 W C 2.874 179.434 176.519 0.068 0.000 1.213 137 W CA 1.998 59.391 57.345 0.080 0.000 1.274 137 W CB -0.358 29.229 29.460 0.210 0.000 1.148 137 W HN 0.260 nan 8.180 nan 0.000 0.498 138 R N 0.412 120.973 120.500 0.102 0.000 2.091 138 R HA -0.110 4.229 4.340 -0.003 0.000 0.238 138 R C 2.186 178.428 176.300 -0.096 0.000 1.136 138 R CA 2.431 58.532 56.100 0.001 0.000 0.959 138 R CB -1.700 28.625 30.300 0.041 0.000 0.856 138 R HN 0.358 nan 8.270 nan 0.000 0.437 139 A N 0.392 123.166 122.820 -0.077 0.000 1.933 139 A HA -0.040 4.278 4.320 -0.003 0.000 0.218 139 A C 2.423 179.925 177.584 -0.137 0.000 1.175 139 A CA 1.747 53.735 52.037 -0.082 0.000 0.628 139 A CB -0.258 18.717 19.000 -0.041 0.000 0.814 139 A HN 0.487 nan 8.150 nan 0.000 0.444 140 M N -0.424 119.032 119.600 -0.241 0.000 2.159 140 M HA -0.139 4.339 4.480 -0.003 0.000 0.263 140 M C 1.869 177.931 176.300 -0.396 0.000 1.063 140 M CA 1.453 56.553 55.300 -0.332 0.000 1.110 140 M CB -1.391 30.835 32.600 -0.622 0.000 1.374 140 M HN 0.536 nan 8.290 nan 0.000 0.411 141 E N -0.080 119.828 120.200 -0.487 0.000 2.118 141 E HA -0.215 4.134 4.350 -0.003 0.000 0.195 141 E C 2.062 178.555 176.600 -0.178 0.000 0.992 141 E CA 0.889 57.094 56.400 -0.325 0.000 0.804 141 E CB -0.049 29.510 29.700 -0.235 0.000 0.741 141 E HN 0.463 nan 8.360 nan 0.000 0.458 142 Q N 0.270 119.984 119.800 -0.144 0.000 2.224 142 Q HA -0.091 4.247 4.340 -0.003 0.000 0.203 142 Q C 2.303 178.243 176.000 -0.100 0.000 0.970 142 Q CA 0.851 56.596 55.803 -0.097 0.000 0.865 142 Q CB -0.206 28.487 28.738 -0.075 0.000 0.922 142 Q HN 0.403 nan 8.270 nan 0.000 0.445 143 L N -0.528 120.626 121.223 -0.114 0.000 2.083 143 L HA -0.150 4.188 4.340 -0.003 0.000 0.209 143 L C 2.320 179.119 176.870 -0.118 0.000 1.083 143 L CA 0.809 55.581 54.840 -0.114 0.000 0.752 143 L CB -0.704 41.287 42.059 -0.112 0.000 0.899 143 L HN 0.011 nan 8.230 nan 0.000 0.433 144 V N -0.110 119.729 119.914 -0.125 0.000 2.358 144 V HA -0.227 3.892 4.120 -0.003 0.000 0.246 144 V C 2.380 178.406 176.094 -0.112 0.000 1.047 144 V CA 1.687 63.910 62.300 -0.127 0.000 1.035 144 V CB -0.507 31.242 31.823 -0.125 0.000 0.658 144 V HN 0.444 nan 8.190 nan 0.000 0.452 145 E N -0.012 120.130 120.200 -0.095 0.000 2.118 145 E HA -0.286 4.063 4.350 -0.003 0.000 0.195 145 E C 2.227 178.781 176.600 -0.077 0.000 0.992 145 E CA 1.472 57.826 56.400 -0.077 0.000 0.804 145 E CB -0.110 29.552 29.700 -0.063 0.000 0.741 145 E HN 0.688 nan 8.360 nan 0.000 0.458 146 E N -0.412 119.740 120.200 -0.080 0.000 2.208 146 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 146 E C 1.029 177.578 176.600 -0.085 0.000 0.988 146 E CA 0.755 57.110 56.400 -0.075 0.000 0.828 146 E CB 0.159 29.816 29.700 -0.073 0.000 0.763 146 E HN 0.322 nan 8.360 nan 0.000 0.478 147 G N 0.279 109.018 108.800 -0.101 0.000 2.159 147 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.227 147 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.227 147 G C 0.780 175.618 174.900 -0.103 0.000 0.986 147 G CA 0.365 45.396 45.100 -0.116 0.000 0.651 147 G HN 0.264 nan 8.290 nan 0.000 0.523 148 L N -0.222 120.941 121.223 -0.099 0.000 2.093 148 L HA 0.205 4.543 4.340 -0.003 0.000 0.208 148 L C 1.588 178.404 176.870 -0.091 0.000 1.085 148 L CA 1.750 56.532 54.840 -0.096 0.000 0.755 148 L CB -0.324 41.653 42.059 -0.136 0.000 0.904 148 L HN 0.603 nan 8.230 nan 0.000 0.435 149 V N -4.803 115.044 119.914 -0.112 0.000 2.876 149 V HA 0.311 4.430 4.120 -0.003 0.000 0.312 149 V C 0.398 176.400 176.094 -0.153 0.000 1.085 149 V CA -0.999 61.241 62.300 -0.100 0.000 0.945 149 V CB 2.159 33.928 31.823 -0.091 0.000 1.017 149 V HN 0.033 nan 8.190 nan 0.000 0.428 150 K N 0.624 120.903 120.400 -0.201 0.000 2.137 150 K HA 0.242 4.560 4.320 -0.003 0.000 0.202 150 K C 0.121 176.313 176.600 -0.680 0.000 1.052 150 K CA 0.851 56.870 56.287 -0.447 0.000 0.961 150 K CB -0.021 32.177 32.500 -0.503 0.000 0.741 150 K HN 0.815 nan 8.250 nan 0.000 0.452 151 H N -0.639 118.394 119.070 -0.063 0.000 3.012 151 H HA 0.352 4.907 4.556 -0.002 0.000 0.367 151 H C -0.634 174.724 175.328 0.050 0.000 1.211 151 H CA -0.902 55.150 56.048 0.007 0.000 1.139 151 H CB 1.890 31.693 29.762 0.068 0.000 1.838 151 H HN -0.027 nan 8.280 nan 0.000 0.550 152 I N -1.222 119.467 120.570 0.198 0.000 2.892 152 I HA 0.926 5.095 4.170 -0.003 0.000 0.306 152 I C -0.006 176.286 176.117 0.291 0.000 1.078 152 I CA -0.907 60.480 61.300 0.145 0.000 1.032 152 I CB 2.559 40.472 38.000 -0.145 0.000 1.229 152 I HN 0.658 nan 8.210 nan 0.000 0.435 153 G N 2.026 111.000 108.800 0.289 0.000 2.706 153 G HA2 0.665 4.623 3.960 -0.003 0.000 0.307 153 G HA3 0.665 4.623 3.960 -0.003 0.000 0.307 153 G C -1.241 173.732 174.900 0.123 0.000 1.307 153 G CA -0.202 45.050 45.100 0.252 0.000 0.790 153 G HN 1.102 nan 8.290 nan 0.000 0.503 154 V N -2.920 116.925 119.914 -0.115 0.000 3.102 154 V HA 0.955 5.074 4.120 -0.003 0.000 0.312 154 V C -0.365 175.613 176.094 -0.193 0.000 1.135 154 V CA -0.638 61.445 62.300 -0.362 0.000 1.022 154 V CB 1.480 32.623 31.823 -1.133 0.000 1.056 154 V HN 1.364 nan 8.190 nan 0.000 0.436 155 S N 1.466 117.110 115.700 -0.093 0.000 2.540 155 S HA 0.544 5.013 4.470 -0.003 0.000 0.275 155 S C -0.110 174.581 174.600 0.151 0.000 1.123 155 S CA -0.104 58.106 58.200 0.017 0.000 0.907 155 S CB 0.994 64.154 63.200 -0.067 0.000 1.081 155 S HN 1.256 nan 8.310 nan 0.000 0.476 156 N N 1.297 120.102 118.700 0.174 0.000 2.741 156 N HA -0.165 4.573 4.740 -0.003 0.000 0.250 156 N C -1.418 174.347 175.510 0.426 0.000 1.115 156 N CA 0.894 54.118 53.050 0.290 0.000 0.724 156 N CB -1.376 37.053 38.487 -0.097 0.000 1.090 156 N HN 0.558 nan 8.380 nan 0.000 0.558 157 Y N 1.152 121.530 120.300 0.129 0.000 2.308 157 Y HA 0.246 4.794 4.550 -0.003 0.000 0.329 157 Y C 1.608 177.580 175.900 0.121 0.000 1.111 157 Y CA -0.630 57.528 58.100 0.097 0.000 1.179 157 Y CB 0.871 39.349 38.460 0.030 0.000 1.201 157 Y HN 0.036 nan 8.280 nan 0.000 0.483 158 T N -1.548 113.114 114.554 0.180 0.000 2.847 158 T HA 0.281 4.629 4.350 -0.003 0.000 0.279 158 T C 1.284 175.988 174.700 0.007 0.000 0.984 158 T CA -0.727 61.446 62.100 0.121 0.000 0.988 158 T CB 0.892 69.813 68.868 0.087 0.000 1.040 158 T HN 0.366 nan 8.240 nan 0.000 0.528 159 V N 2.321 122.158 119.914 -0.128 0.000 2.250 159 V HA -0.127 3.991 4.120 -0.003 0.000 0.250 159 V C -0.203 175.685 176.094 -0.344 0.000 1.060 159 V CA 2.197 64.234 62.300 -0.438 0.000 1.030 159 V CB -1.659 29.774 31.823 -0.651 0.000 0.643 159 V HN 0.848 nan 8.190 nan 0.000 0.445 160 P HA -0.092 nan 4.420 nan 0.000 0.221 160 P C 1.928 179.195 177.300 -0.056 0.000 1.150 160 P CA 1.299 64.329 63.100 -0.116 0.000 0.800 160 P CB -0.016 31.636 31.700 -0.080 0.000 0.787 161 L N -1.032 120.163 121.223 -0.046 0.000 2.046 161 L HA -0.130 4.209 4.340 -0.003 0.000 0.208 161 L C 2.748 179.661 176.870 0.072 0.000 1.077 161 L CA 1.229 56.055 54.840 -0.023 0.000 0.747 161 L CB -0.918 41.043 42.059 -0.162 0.000 0.896 161 L HN -0.083 nan 8.230 nan 0.000 0.432 162 L N -0.496 120.792 121.223 0.109 0.000 2.056 162 L HA -0.171 4.168 4.340 -0.003 0.000 0.207 162 L C 2.905 179.822 176.870 0.078 0.000 1.078 162 L CA 1.120 56.033 54.840 0.121 0.000 0.749 162 L CB -0.732 41.464 42.059 0.228 0.000 0.901 162 L HN 0.216 nan 8.230 nan 0.000 0.433 163 A N 0.014 122.902 122.820 0.113 0.000 1.883 163 A HA -0.312 4.006 4.320 -0.003 0.000 0.217 163 A C 1.989 179.567 177.584 -0.010 0.000 1.186 163 A CA 2.334 54.443 52.037 0.120 0.000 0.624 163 A CB -0.741 18.327 19.000 0.112 0.000 0.822 163 A HN 0.424 nan 8.150 nan 0.000 0.444 164 D N -0.821 119.558 120.400 -0.034 0.000 2.117 164 D HA -0.138 4.500 4.640 -0.003 0.000 0.197 164 D C 1.790 177.869 176.300 -0.367 0.000 0.987 164 D CA 1.243 55.206 54.000 -0.062 0.000 0.829 164 D CB -0.214 40.617 40.800 0.051 0.000 0.961 164 D HN 0.231 nan 8.370 nan 0.000 0.460 165 L N 0.409 121.356 121.223 -0.460 0.000 2.042 165 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 165 L C 2.068 178.476 176.870 -0.769 0.000 1.076 165 L CA 1.585 55.884 54.840 -0.901 0.000 0.749 165 L CB -0.709 41.009 42.059 -0.568 0.000 0.893 165 L HN 0.190 nan 8.230 nan 0.000 0.432 166 L N -0.342 120.648 121.223 -0.389 0.000 2.191 166 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 166 L C 1.819 178.577 176.870 -0.187 0.000 1.103 166 L CA 0.848 55.548 54.840 -0.233 0.000 0.769 166 L CB -0.656 41.334 42.059 -0.115 0.000 0.908 166 L HN 0.397 nan 8.230 nan 0.000 0.438 167 N N -0.789 117.786 118.700 -0.209 0.000 2.463 167 N HA -0.104 4.634 4.740 -0.003 0.000 0.181 167 N C 1.036 176.556 175.510 0.016 0.000 1.078 167 N CA 0.774 53.781 53.050 -0.072 0.000 0.902 167 N CB 0.268 38.751 38.487 -0.006 0.000 0.970 167 N HN 0.572 nan 8.380 nan 0.000 0.451 168 Y N -2.392 117.920 120.300 0.020 0.000 2.540 168 Y HA 0.607 5.156 4.550 -0.002 0.000 0.257 168 Y C 0.367 176.316 175.900 0.082 0.000 1.090 168 Y CA -1.306 56.822 58.100 0.047 0.000 1.242 168 Y CB -0.488 38.004 38.460 0.053 0.000 1.325 168 Y HN -0.122 nan 8.280 nan 0.000 0.544 169 A N 2.229 125.057 122.820 0.013 0.000 2.520 169 A HA 0.213 4.531 4.320 -0.003 0.000 0.245 169 A C 0.911 178.629 177.584 0.224 0.000 1.072 169 A CA -0.125 52.032 52.037 0.200 0.000 0.761 169 A CB 0.456 19.468 19.000 0.020 0.000 1.004 169 A HN 0.547 nan 8.150 nan 0.000 0.499 170 K N 1.703 122.271 120.400 0.281 0.000 2.166 170 K HA 0.183 4.501 4.320 -0.003 0.000 0.201 170 K C -0.165 176.535 176.600 0.166 0.000 1.052 170 K CA 0.865 57.259 56.287 0.177 0.000 0.969 170 K CB 0.100 32.684 32.500 0.139 0.000 0.761 170 K HN 0.737 nan 8.250 nan 0.000 0.459 171 I N 2.207 122.922 120.570 0.241 0.000 2.355 171 I HA 0.134 4.303 4.170 -0.003 0.000 0.288 171 I C -0.255 176.079 176.117 0.362 0.000 0.999 171 I CA -0.824 60.610 61.300 0.224 0.000 1.163 171 I CB 1.542 39.619 38.000 0.128 0.000 1.316 171 I HN -0.028 nan 8.210 nan 0.000 0.454 172 K N 8.485 129.024 120.400 0.233 0.000 2.382 172 K HA 0.245 4.563 4.320 -0.003 0.000 0.275 172 K C -2.180 174.577 176.600 0.262 0.000 1.009 172 K CA -1.151 55.242 56.287 0.177 0.000 0.970 172 K CB 0.634 33.189 32.500 0.091 0.000 0.934 172 K HN 0.253 nan 8.250 nan 0.000 0.479 173 P HA -0.069 nan 4.420 nan 0.000 0.267 173 P C 0.274 177.652 177.300 0.131 0.000 1.205 173 P CA -0.098 63.110 63.100 0.181 0.000 0.765 173 P CB 0.888 32.501 31.700 -0.145 0.000 0.828 174 L N 5.050 126.373 121.223 0.167 0.000 2.056 174 L HA -0.059 4.279 4.340 -0.003 0.000 0.207 174 L C 0.878 177.823 176.870 0.126 0.000 1.078 174 L CA 1.756 56.659 54.840 0.104 0.000 0.749 174 L CB -0.099 41.977 42.059 0.027 0.000 0.901 174 L HN 0.402 nan 8.230 nan 0.000 0.433 175 V N -3.649 116.317 119.914 0.087 0.000 3.181 175 V HA 0.583 4.701 4.120 -0.003 0.000 0.308 175 V C -1.097 174.989 176.094 -0.014 0.000 1.214 175 V CA -1.032 61.292 62.300 0.041 0.000 1.053 175 V CB 1.634 33.478 31.823 0.036 0.000 1.069 175 V HN 0.200 nan 8.190 nan 0.000 0.441 176 N N 1.570 120.245 118.700 -0.041 0.000 2.399 176 N HA 0.349 5.087 4.740 -0.003 0.000 0.280 176 N C -0.948 174.540 175.510 -0.037 0.000 1.008 176 N CA -0.282 52.738 53.050 -0.049 0.000 0.894 176 N CB 2.080 40.550 38.487 -0.028 0.000 1.273 176 N HN 0.981 nan 8.380 nan 0.000 0.486 177 Q N 4.504 124.306 119.800 0.004 0.000 2.331 177 Q HA 0.524 4.862 4.340 -0.003 0.000 0.257 177 Q C -0.693 175.391 176.000 0.141 0.000 0.957 177 Q CA -0.491 55.348 55.803 0.060 0.000 0.923 177 Q CB 0.375 29.169 28.738 0.094 0.000 1.212 177 Q HN 0.720 nan 8.270 nan 0.000 0.443 178 I N -0.380 120.192 120.570 0.003 0.000 2.994 178 I HA 0.483 4.652 4.170 -0.003 0.000 0.306 178 I C -0.722 174.951 176.117 -0.740 0.000 1.195 178 I CA -1.287 59.875 61.300 -0.230 0.000 1.001 178 I CB 2.035 39.962 38.000 -0.120 0.000 1.244 178 I HN 0.461 nan 8.210 nan 0.000 0.437 179 E N 3.738 123.242 120.200 -1.162 0.000 2.328 179 E HA 0.388 4.736 4.350 -0.003 0.000 0.265 179 E C -1.308 175.149 176.600 -0.238 0.000 1.057 179 E CA 0.078 55.935 56.400 -0.905 0.000 0.916 179 E CB 0.466 29.809 29.700 -0.594 0.000 0.993 179 E HN 0.504 nan 8.360 nan 0.000 0.446 180 I N 5.225 125.772 120.570 -0.039 0.000 2.571 180 I HA 0.345 4.514 4.170 -0.003 0.000 0.289 180 I C -0.844 175.534 176.117 0.435 0.000 1.115 180 I CA -0.791 60.583 61.300 0.123 0.000 1.045 180 I CB 1.648 39.777 38.000 0.214 0.000 1.238 180 I HN 0.669 nan 8.210 nan 0.000 0.424 181 H N 3.437 122.817 119.070 0.516 0.000 2.887 181 H HA 0.376 4.931 4.556 -0.002 0.000 0.290 181 H C -2.906 172.497 175.328 0.125 0.000 1.429 181 H CA -1.730 54.625 56.048 0.511 0.000 1.137 181 H CB 0.324 30.460 29.762 0.624 0.000 1.824 181 H HN 0.038 nan 8.280 nan 0.000 0.520 182 P HA -0.084 nan 4.420 nan 0.000 0.225 182 P C 0.367 177.277 177.300 -0.650 0.000 1.148 182 P CA 1.301 63.804 63.100 -0.996 0.000 0.779 182 P CB 0.163 30.891 31.700 -1.619 0.000 0.780 183 W N -2.478 119.066 121.300 0.407 0.000 3.290 183 W HA 0.157 4.817 4.660 -0.002 0.000 0.287 183 W C 0.752 177.453 176.519 0.303 0.000 1.288 183 W CA 0.397 57.965 57.345 0.373 0.000 1.725 183 W CB -0.203 29.497 29.460 0.401 0.000 1.103 183 W HN 0.126 nan 8.180 nan 0.000 0.670 184 H N 0.765 119.872 119.070 0.062 0.000 2.733 184 H HA 0.105 4.660 4.556 -0.002 0.000 0.230 184 H C -2.029 173.169 175.328 -0.217 0.000 1.402 184 H CA -0.974 54.965 56.048 -0.181 0.000 1.464 184 H CB 1.410 30.969 29.762 -0.340 0.000 1.877 184 H HN -0.232 nan 8.280 nan 0.000 0.593 185 P HA -0.073 nan 4.420 nan 0.000 0.223 185 P C 0.469 177.676 177.300 -0.155 0.000 1.151 185 P CA 0.521 63.552 63.100 -0.114 0.000 0.787 185 P CB 0.329 31.925 31.700 -0.173 0.000 0.788 186 N N 0.000 118.461 118.700 -0.398 0.000 2.735 186 N HA -0.144 4.595 4.740 -0.003 0.000 0.248 186 N C 0.548 175.986 175.510 -0.121 0.000 1.083 186 N CA 0.828 53.681 53.050 -0.328 0.000 0.703 186 N CB -1.604 36.732 38.487 -0.252 0.000 1.005 186 N HN 0.231 nan 8.380 nan 0.000 0.550 187 D N -0.331 120.045 120.400 -0.040 0.000 2.104 187 D HA -0.153 4.486 4.640 -0.003 0.000 0.194 187 D C 1.701 178.058 176.300 0.094 0.000 0.994 187 D CA 1.760 55.841 54.000 0.136 0.000 0.830 187 D CB -0.114 40.768 40.800 0.137 0.000 0.959 187 D HN 0.590 nan 8.370 nan 0.000 0.452 188 A N 0.774 123.618 122.820 0.040 0.000 1.902 188 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 188 A C 2.422 180.043 177.584 0.061 0.000 1.181 188 A CA 1.998 54.069 52.037 0.057 0.000 0.623 188 A CB -0.802 18.214 19.000 0.028 0.000 0.818 188 A HN 0.181 nan 8.150 nan 0.000 0.443 189 T N -0.405 114.153 114.554 0.008 0.000 2.770 189 T HA -0.083 4.266 4.350 -0.003 0.000 0.263 189 T C 1.912 176.611 174.700 -0.001 0.000 1.039 189 T CA 1.427 63.540 62.100 0.021 0.000 1.142 189 T CB -0.441 68.422 68.868 -0.009 0.000 0.868 189 T HN 0.152 nan 8.240 nan 0.000 0.435 190 V N 1.849 121.680 119.914 -0.139 0.000 2.282 190 V HA -0.235 3.883 4.120 -0.003 0.000 0.249 190 V C 2.517 178.434 176.094 -0.296 0.000 1.057 190 V CA 1.877 63.964 62.300 -0.356 0.000 1.032 190 V CB -0.578 30.749 31.823 -0.825 0.000 0.645 190 V HN 0.447 nan 8.190 nan 0.000 0.447 191 K N -0.642 119.678 120.400 -0.134 0.000 2.057 191 K HA -0.233 4.085 4.320 -0.003 0.000 0.207 191 K C 2.154 178.775 176.600 0.035 0.000 1.049 191 K CA 1.957 58.263 56.287 0.031 0.000 0.931 191 K CB -0.323 32.278 32.500 0.169 0.000 0.714 191 K HN 0.389 nan 8.250 nan 0.000 0.440 192 F N 1.462 121.385 119.950 -0.045 0.000 2.095 192 F HA -0.312 4.213 4.527 -0.003 0.000 0.298 192 F C 2.217 177.986 175.800 -0.051 0.000 1.104 192 F CA 1.642 59.621 58.000 -0.035 0.000 1.232 192 F CB -0.528 38.458 39.000 -0.025 0.000 0.987 192 F HN 0.126 nan 8.300 nan 0.000 0.475 193 C N 0.747 120.068 119.300 0.035 0.000 2.413 193 C HA -0.203 4.255 4.460 -0.003 0.000 0.278 193 C C 2.815 177.712 174.990 -0.155 0.000 1.224 193 C CA 1.330 60.308 59.018 -0.066 0.000 1.732 193 C CB -1.474 26.241 27.740 -0.042 0.000 2.050 193 C HN 0.517 nan 8.230 nan 0.000 0.463 194 L N 0.618 121.758 121.223 -0.139 0.000 2.083 194 L HA -0.146 4.193 4.340 -0.003 0.000 0.209 194 L C 2.189 178.986 176.870 -0.123 0.000 1.083 194 L CA 1.443 56.209 54.840 -0.122 0.000 0.752 194 L CB -0.828 41.177 42.059 -0.090 0.000 0.899 194 L HN 0.325 nan 8.230 nan 0.000 0.433 195 D N -0.073 120.242 120.400 -0.142 0.000 2.218 195 D HA -0.138 4.500 4.640 -0.003 0.000 0.204 195 D C 1.474 177.648 176.300 -0.209 0.000 0.976 195 D CA 1.009 54.919 54.000 -0.151 0.000 0.853 195 D CB -0.167 40.543 40.800 -0.149 0.000 0.939 195 D HN 0.318 nan 8.370 nan 0.000 0.481 196 N N -0.423 118.097 118.700 -0.301 0.000 2.235 196 N HA 0.128 4.866 4.740 -0.003 0.000 0.209 196 N C 0.813 176.223 175.510 -0.166 0.000 1.122 196 N CA 0.422 53.296 53.050 -0.292 0.000 0.845 196 N CB 1.393 39.581 38.487 -0.499 0.000 1.004 196 N HN 0.119 nan 8.380 nan 0.000 0.499 197 G N 1.477 110.204 108.800 -0.123 0.000 2.147 197 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.244 197 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.244 197 G C -0.047 174.841 174.900 -0.020 0.000 1.005 197 G CA -0.105 44.961 45.100 -0.057 0.000 0.713 197 G HN 0.324 nan 8.290 nan 0.000 0.515 198 I N 1.170 121.706 120.570 -0.057 0.000 2.354 198 I HA 0.540 4.708 4.170 -0.003 0.000 0.292 198 I C 1.298 177.389 176.117 -0.043 0.000 0.989 198 I CA -0.522 60.767 61.300 -0.019 0.000 1.188 198 I CB 1.536 39.510 38.000 -0.044 0.000 1.342 198 I HN 0.139 nan 8.210 nan 0.000 0.457 199 G N 5.041 113.850 108.800 0.014 0.000 2.651 199 G HA2 0.474 4.433 3.960 -0.003 0.000 0.260 199 G HA3 0.474 4.433 3.960 -0.003 0.000 0.260 199 G C -0.582 174.256 174.900 -0.103 0.000 1.216 199 G CA -0.200 44.849 45.100 -0.085 0.000 0.913 199 G HN 0.380 nan 8.290 nan 0.000 0.535 200 V N -0.474 119.331 119.914 -0.180 0.000 2.686 200 V HA 0.536 4.654 4.120 -0.003 0.000 0.306 200 V C -0.324 175.531 176.094 -0.398 0.000 1.065 200 V CA -0.649 61.485 62.300 -0.277 0.000 0.894 200 V CB 2.258 33.865 31.823 -0.360 0.000 1.004 200 V HN 0.827 nan 8.190 nan 0.000 0.424 201 T N 3.671 118.047 114.554 -0.296 0.000 2.809 201 T HA 0.625 4.974 4.350 -0.003 0.000 0.284 201 T C 0.008 174.567 174.700 -0.234 0.000 0.992 201 T CA -0.274 61.675 62.100 -0.251 0.000 0.957 201 T CB 1.552 70.401 68.868 -0.031 0.000 0.942 201 T HN 0.919 nan 8.240 nan 0.000 0.439 202 A N 3.962 126.586 122.820 -0.327 0.000 2.350 202 A HA 0.578 4.896 4.320 -0.003 0.000 0.293 202 A C -0.156 177.463 177.584 0.057 0.000 1.231 202 A CA -0.577 51.367 52.037 -0.154 0.000 0.883 202 A CB -0.512 18.424 19.000 -0.107 0.000 1.133 202 A HN 0.822 nan 8.150 nan 0.000 0.533 203 Y N 1.201 121.545 120.300 0.073 0.000 2.374 203 Y HA 0.518 5.067 4.550 -0.002 0.000 0.322 203 Y C 0.646 176.715 175.900 0.282 0.000 1.275 203 Y CA -1.134 57.052 58.100 0.143 0.000 1.307 203 Y CB 0.295 38.832 38.460 0.128 0.000 1.282 203 Y HN 0.700 nan 8.280 nan 0.000 0.509 204 S N 1.895 117.984 115.700 0.649 0.000 3.410 204 S HA -0.133 4.335 4.470 -0.003 0.000 0.369 204 S C -1.749 173.168 174.600 0.529 0.000 0.961 204 S CA 0.657 59.198 58.200 0.567 0.000 1.248 204 S CB -1.248 62.421 63.200 0.782 0.000 0.914 204 S HN 0.835 nan 8.310 nan 0.000 0.497 205 P HA -0.034 nan 4.420 nan 0.000 0.226 205 P C 0.673 178.335 177.300 0.603 0.000 1.153 205 P CA 0.974 64.340 63.100 0.443 0.000 0.777 205 P CB -0.004 31.690 31.700 -0.010 0.000 0.794 206 M N -1.694 118.162 119.600 0.427 0.000 2.475 206 M HA 0.356 4.835 4.480 -0.003 0.000 0.283 206 M C 1.031 177.530 176.300 0.331 0.000 1.165 206 M CA 0.492 56.027 55.300 0.391 0.000 0.976 206 M CB 0.281 33.065 32.600 0.306 0.000 1.428 206 M HN 0.008 nan 8.290 nan 0.000 0.495 207 G N 0.282 109.237 108.800 0.259 0.000 2.195 207 G HA2 -0.131 3.828 3.960 -0.003 0.000 0.246 207 G HA3 -0.131 3.828 3.960 -0.003 0.000 0.246 207 G C 0.566 175.322 174.900 -0.241 0.000 0.984 207 G CA -0.113 44.877 45.100 -0.184 0.000 0.633 207 G HN 0.923 nan 8.290 nan 0.000 0.525 208 G N -0.993 107.795 108.800 -0.020 0.000 2.697 208 G HA2 0.214 4.172 3.960 -0.003 0.000 0.240 208 G HA3 0.214 4.172 3.960 -0.003 0.000 0.240 208 G C 0.049 174.760 174.900 -0.315 0.000 1.346 208 G CA 0.832 45.869 45.100 -0.104 0.000 0.887 208 G HN 2.013 nan 8.290 nan 0.000 0.569 209 S N 0.018 115.373 115.700 -0.574 0.000 2.733 209 S HA 0.763 5.232 4.470 -0.003 0.000 0.307 209 S C -1.096 173.087 174.600 -0.695 0.000 1.127 209 S CA -0.479 57.405 58.200 -0.526 0.000 1.097 209 S CB 0.258 63.171 63.200 -0.478 0.000 1.003 209 S HN 0.823 nan 8.310 nan 0.000 0.477 210 Y N 1.347 121.475 120.300 -0.287 0.000 2.571 210 Y HA 0.646 5.195 4.550 -0.003 0.000 0.341 210 Y C 0.461 176.313 175.900 -0.079 0.000 1.076 210 Y CA -0.795 57.209 58.100 -0.158 0.000 1.029 210 Y CB 1.562 39.950 38.460 -0.121 0.000 1.308 210 Y HN 0.714 nan 8.280 nan 0.000 0.461 220 Q N 2.954 122.705 119.800 -0.081 0.000 2.352 220 Q HA 0.473 4.811 4.340 -0.003 0.000 0.260 220 Q C -0.151 175.788 176.000 -0.101 0.000 0.976 220 Q CA -0.517 55.225 55.803 -0.102 0.000 0.881 220 Q CB 0.802 29.431 28.738 -0.183 0.000 1.235 220 Q HN 0.294 nan 8.270 nan 0.000 0.419 221 K N 1.845 122.188 120.400 -0.096 0.000 2.340 221 K HA 0.417 4.736 4.320 -0.003 0.000 0.244 221 K C -0.971 175.530 176.600 -0.166 0.000 0.973 221 K CA -0.956 55.268 56.287 -0.105 0.000 0.828 221 K CB 1.333 33.791 32.500 -0.071 0.000 1.226 221 K HN 0.499 nan 8.250 nan 0.000 0.437 222 N N 0.503 119.109 118.700 -0.157 0.000 2.558 222 N HA 0.088 4.827 4.740 -0.003 0.000 0.242 222 N C 0.773 176.144 175.510 -0.232 0.000 0.979 222 N CA -0.239 52.697 53.050 -0.191 0.000 0.931 222 N CB 1.694 40.124 38.487 -0.095 0.000 1.122 222 N HN 0.283 nan 8.380 nan 0.000 0.508 223 V N 3.507 123.184 119.914 -0.394 0.000 2.568 223 V HA -0.178 3.940 4.120 -0.003 0.000 0.253 223 V C 1.639 177.441 176.094 -0.486 0.000 1.072 223 V CA 1.606 63.603 62.300 -0.505 0.000 1.084 223 V CB -0.485 30.864 31.823 -0.791 0.000 0.676 223 V HN 0.814 nan 8.190 nan 0.000 0.469 224 I N -0.640 119.704 120.570 -0.376 0.000 2.454 224 I HA -0.224 3.945 4.170 -0.003 0.000 0.254 224 I C 1.997 178.094 176.117 -0.033 0.000 1.156 224 I CA 1.588 62.847 61.300 -0.068 0.000 1.433 224 I CB 0.048 38.040 38.000 -0.013 0.000 1.082 224 I HN 0.322 nan 8.210 nan 0.000 0.432 225 L N 0.070 121.259 121.223 -0.057 0.000 2.362 225 L HA -0.134 4.204 4.340 -0.003 0.000 0.219 225 L C 1.799 178.668 176.870 -0.002 0.000 1.134 225 L CA 0.990 55.824 54.840 -0.010 0.000 0.807 225 L CB -0.492 41.568 42.059 0.001 0.000 0.927 225 L HN 0.266 nan 8.230 nan 0.000 0.447 226 E N -1.099 119.092 120.200 -0.016 0.000 2.479 226 E HA -0.006 4.342 4.350 -0.003 0.000 0.193 226 E C 0.390 177.022 176.600 0.053 0.000 1.049 226 E CA -0.220 56.184 56.400 0.006 0.000 0.870 226 E CB 0.367 30.057 29.700 -0.017 0.000 0.944 226 E HN 0.286 nan 8.360 nan 0.000 0.492 227 C N 1.992 121.350 119.300 0.097 0.000 2.322 227 C HA 0.164 4.622 4.460 -0.003 0.000 0.343 227 C C 1.447 176.487 174.990 0.082 0.000 1.190 227 C CA -0.480 58.632 59.018 0.157 0.000 1.704 227 C CB -0.555 27.370 27.740 0.308 0.000 2.293 227 C HN 0.347 nan 8.230 nan 0.000 0.523 228 K N 2.262 122.699 120.400 0.061 0.000 2.148 228 K HA -0.084 4.234 4.320 -0.003 0.000 0.204 228 K C 1.956 178.567 176.600 0.018 0.000 1.050 228 K CA 1.718 58.025 56.287 0.033 0.000 0.942 228 K CB 0.033 32.549 32.500 0.026 0.000 0.724 228 K HN 0.745 nan 8.250 nan 0.000 0.446 229 T N 1.771 116.331 114.554 0.010 0.000 2.732 229 T HA -0.053 4.296 4.350 -0.003 0.000 0.261 229 T C 1.851 176.532 174.700 -0.033 0.000 1.040 229 T CA 0.942 63.027 62.100 -0.024 0.000 1.145 229 T CB -0.169 68.663 68.868 -0.060 0.000 0.866 229 T HN 0.080 nan 8.240 nan 0.000 0.427 230 L N 0.712 121.915 121.223 -0.034 0.000 2.083 230 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 230 L C 2.624 179.493 176.870 -0.003 0.000 1.083 230 L CA 1.146 55.966 54.840 -0.034 0.000 0.752 230 L CB -0.423 41.619 42.059 -0.029 0.000 0.899 230 L HN 0.152 nan 8.230 nan 0.000 0.433 231 K N 0.637 121.044 120.400 0.013 0.000 2.057 231 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 231 K C 2.027 178.637 176.600 0.018 0.000 1.050 231 K CA 1.522 57.821 56.287 0.021 0.000 0.935 231 K CB -0.352 32.165 32.500 0.027 0.000 0.715 231 K HN 0.195 nan 8.250 nan 0.000 0.439 232 A N 0.669 123.495 122.820 0.010 0.000 1.902 232 A HA -0.093 4.226 4.320 -0.003 0.000 0.217 232 A C 2.275 179.863 177.584 0.007 0.000 1.181 232 A CA 1.742 53.783 52.037 0.008 0.000 0.623 232 A CB -0.659 18.342 19.000 0.001 0.000 0.818 232 A HN 0.346 nan 8.150 nan 0.000 0.443 233 I N -0.411 120.160 120.570 0.002 0.000 2.252 233 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 233 I C 2.968 179.095 176.117 0.018 0.000 1.102 233 I CA 0.933 62.236 61.300 0.005 0.000 1.385 233 I CB -0.326 37.671 38.000 -0.005 0.000 1.064 233 I HN 0.355 nan 8.210 nan 0.000 0.414 234 A N 0.634 123.468 122.820 0.024 0.000 1.877 234 A HA -0.244 4.074 4.320 -0.003 0.000 0.216 234 A C 1.970 179.576 177.584 0.037 0.000 1.186 234 A CA 2.121 54.181 52.037 0.039 0.000 0.620 234 A CB -0.635 18.395 19.000 0.051 0.000 0.822 234 A HN 0.323 nan 8.150 nan 0.000 0.443 235 D N 0.077 120.495 120.400 0.031 0.000 2.104 235 D HA -0.077 4.561 4.640 -0.003 0.000 0.194 235 D C 2.165 178.479 176.300 0.023 0.000 0.994 235 D CA 1.673 55.690 54.000 0.028 0.000 0.830 235 D CB -0.469 40.346 40.800 0.024 0.000 0.959 235 D HN 0.424 nan 8.370 nan 0.000 0.452 236 A N 0.313 123.144 122.820 0.019 0.000 2.067 236 A HA -0.127 4.192 4.320 -0.003 0.000 0.219 236 A C 1.756 179.350 177.584 0.017 0.000 1.158 236 A CA 1.129 53.175 52.037 0.015 0.000 0.661 236 A CB -0.118 18.888 19.000 0.011 0.000 0.801 236 A HN 0.138 nan 8.150 nan 0.000 0.452 237 K N -1.504 118.909 120.400 0.022 0.000 2.373 237 K HA 0.280 4.598 4.320 -0.003 0.000 0.202 237 K C 0.742 177.359 176.600 0.028 0.000 1.025 237 K CA 0.373 56.674 56.287 0.023 0.000 1.115 237 K CB 0.342 32.857 32.500 0.026 0.000 0.858 237 K HN 0.550 nan 8.250 nan 0.000 0.525 238 G N 2.166 110.984 108.800 0.030 0.000 2.198 238 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.257 238 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.257 238 G C 0.124 175.049 174.900 0.041 0.000 1.042 238 G CA 1.036 46.155 45.100 0.032 0.000 0.791 238 G HN 0.367 nan 8.290 nan 0.000 0.502 239 T N -1.276 113.307 114.554 0.049 0.000 2.604 239 T HA 0.788 5.136 4.350 -0.003 0.000 0.267 239 T C 0.564 175.315 174.700 0.084 0.000 0.923 239 T CA 0.781 62.921 62.100 0.066 0.000 1.077 239 T CB 1.256 70.164 68.868 0.066 0.000 1.392 239 T HN 1.249 nan 8.240 nan 0.000 0.531 240 S N 1.017 116.787 115.700 0.117 0.000 2.593 240 S HA 0.540 5.009 4.470 -0.003 0.000 0.297 240 S C -1.995 172.698 174.600 0.154 0.000 1.112 240 S CA -1.248 57.056 58.200 0.172 0.000 1.043 240 S CB 1.477 64.830 63.200 0.255 0.000 1.054 240 S HN 0.567 nan 8.310 nan 0.000 0.516 241 P HA -0.127 nan 4.420 nan 0.000 0.218 241 P C 0.720 178.000 177.300 -0.033 0.000 1.148 241 P CA 1.536 64.635 63.100 -0.002 0.000 0.822 241 P CB -0.230 31.415 31.700 -0.091 0.000 0.784 242 H N -0.883 118.261 119.070 0.122 0.000 2.293 242 H HA -0.084 4.470 4.556 -0.003 0.000 0.300 242 H C 2.340 177.765 175.328 0.163 0.000 1.082 242 H CA 1.762 57.900 56.048 0.150 0.000 1.308 242 H CB -1.430 28.411 29.762 0.132 0.000 1.375 242 H HN 0.128 nan 8.280 nan 0.000 0.495 243 C N -0.093 119.362 119.300 0.259 0.000 2.425 243 C HA -0.097 4.361 4.460 -0.003 0.000 0.277 243 C C 2.890 177.979 174.990 0.166 0.000 1.280 243 C CA 0.749 59.881 59.018 0.190 0.000 1.744 243 C CB -0.699 27.126 27.740 0.143 0.000 1.989 243 C HN 0.378 nan 8.230 nan 0.000 0.491 244 V N 1.335 121.332 119.914 0.138 0.000 2.295 244 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 244 V C 2.711 178.909 176.094 0.172 0.000 1.049 244 V CA 2.220 64.591 62.300 0.119 0.000 1.024 244 V CB -1.276 30.585 31.823 0.063 0.000 0.648 244 V HN 0.597 nan 8.190 nan 0.000 0.447 245 A N -0.088 122.835 122.820 0.171 0.000 1.883 245 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 245 A C 2.219 180.120 177.584 0.527 0.000 1.186 245 A CA 2.061 54.259 52.037 0.268 0.000 0.624 245 A CB -0.613 18.529 19.000 0.237 0.000 0.822 245 A HN 0.506 nan 8.150 nan 0.000 0.444 246 L N -0.853 120.620 121.223 0.417 0.000 2.046 246 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 246 L C 3.100 180.173 176.870 0.339 0.000 1.077 246 L CA 1.061 56.140 54.840 0.399 0.000 0.747 246 L CB -0.590 41.624 42.059 0.259 0.000 0.896 246 L HN 0.437 nan 8.230 nan 0.000 0.432 247 A N -0.454 122.517 122.820 0.251 0.000 1.940 247 A HA -0.282 4.036 4.320 -0.003 0.000 0.219 247 A C 2.012 179.711 177.584 0.192 0.000 1.176 247 A CA 1.688 53.830 52.037 0.175 0.000 0.631 247 A CB -1.078 17.996 19.000 0.123 0.000 0.814 247 A HN 0.665 nan 8.150 nan 0.000 0.446 248 W N 0.405 121.736 121.300 0.052 0.000 2.335 248 W HA -0.214 4.444 4.660 -0.002 0.000 0.311 248 W C 2.222 178.725 176.519 -0.026 0.000 1.213 248 W CA 2.131 59.460 57.345 -0.027 0.000 1.274 248 W CB -0.541 28.872 29.460 -0.077 0.000 1.148 248 W HN 0.508 nan 8.180 nan 0.000 0.498 249 H N -0.204 118.825 119.070 -0.068 0.000 2.289 249 H HA -0.200 4.354 4.556 -0.003 0.000 0.296 249 H C 2.275 177.423 175.328 -0.300 0.000 1.091 249 H CA 3.099 58.984 56.048 -0.271 0.000 1.274 249 H CB -1.022 28.860 29.762 0.199 0.000 1.364 249 H HN 0.298 nan 8.280 nan 0.000 0.490 250 V N -0.469 119.473 119.914 0.045 0.000 2.719 250 V HA -0.069 4.049 4.120 -0.003 0.000 0.252 250 V C 2.261 178.288 176.094 -0.111 0.000 1.065 250 V CA 1.688 63.984 62.300 -0.008 0.000 1.086 250 V CB -0.341 31.522 31.823 0.066 0.000 0.700 250 V HN 0.149 nan 8.190 nan 0.000 0.467 251 K N 0.957 121.268 120.400 -0.149 0.000 2.076 251 K HA -0.126 4.192 4.320 -0.003 0.000 0.204 251 K C 2.354 178.751 176.600 -0.339 0.000 1.051 251 K CA 1.465 57.638 56.287 -0.189 0.000 0.949 251 K CB -0.154 32.270 32.500 -0.126 0.000 0.726 251 K HN 0.524 nan 8.250 nan 0.000 0.443 252 K N -0.348 119.718 120.400 -0.558 0.000 2.026 252 K HA -0.136 4.182 4.320 -0.003 0.000 0.208 252 K C -0.284 175.751 176.600 -0.942 0.000 1.048 252 K CA 1.224 56.996 56.287 -0.858 0.000 0.929 252 K CB 0.016 31.746 32.500 -1.282 0.000 0.713 252 K HN 0.146 nan 8.250 nan 0.000 0.439 253 W N 1.880 122.812 121.300 -0.613 0.000 2.313 253 W HA 0.251 4.909 4.660 -0.004 0.000 0.315 253 W C -0.478 175.799 176.519 -0.403 0.000 0.917 253 W CA -1.073 55.916 57.345 -0.594 0.000 1.626 253 W CB 0.454 29.267 29.460 -1.079 0.000 1.574 253 W HN -0.003 nan 8.180 nan 0.000 0.395 254 N N 2.721 121.350 118.700 -0.119 0.000 3.124 254 N HA 0.081 4.820 4.740 -0.003 0.000 0.284 254 N C -0.802 174.683 175.510 -0.041 0.000 1.209 254 N CA 0.373 53.372 53.050 -0.086 0.000 1.149 254 N CB 0.295 38.718 38.487 -0.107 0.000 1.434 254 N HN 0.154 nan 8.380 nan 0.000 0.529 255 T N -0.917 113.629 114.554 -0.014 0.000 2.956 255 T HA 0.215 4.564 4.350 -0.003 0.000 0.312 255 T C 1.029 175.712 174.700 -0.028 0.000 1.151 255 T CA -0.383 61.702 62.100 -0.026 0.000 1.024 255 T CB 0.665 69.515 68.868 -0.029 0.000 1.140 255 T HN 0.229 nan 8.240 nan 0.000 0.473 256 S N 3.749 119.410 115.700 -0.065 0.000 2.507 256 S HA -0.035 4.433 4.470 -0.003 0.000 0.235 256 S C 1.757 176.247 174.600 -0.183 0.000 0.988 256 S CA 0.670 58.826 58.200 -0.072 0.000 0.944 256 S CB -0.563 62.612 63.200 -0.042 0.000 0.762 256 S HN 0.775 nan 8.310 nan 0.000 0.526 257 M N -0.020 119.392 119.600 -0.314 0.000 2.659 257 M HA 0.243 4.721 4.480 -0.003 0.000 0.243 257 M C 0.052 176.230 176.300 -0.204 0.000 1.111 257 M CA 0.439 55.420 55.300 -0.533 0.000 1.070 257 M CB -0.065 32.154 32.600 -0.635 0.000 1.525 257 M HN 0.457 nan 8.290 nan 0.000 0.517 258 Y N 0.757 120.944 120.300 -0.189 0.000 2.364 258 Y HA 0.427 4.976 4.550 -0.002 0.000 0.340 258 Y C -0.180 175.686 175.900 -0.057 0.000 0.975 258 Y CA -0.968 57.057 58.100 -0.124 0.000 1.089 258 Y CB 1.043 39.447 38.460 -0.092 0.000 1.192 258 Y HN 0.021 nan 8.280 nan 0.000 0.454 259 S N 4.938 120.554 115.700 -0.140 0.000 2.632 259 S HA 0.839 5.307 4.470 -0.003 0.000 0.289 259 S C -1.092 173.445 174.600 -0.105 0.000 1.115 259 S CA -0.594 57.608 58.200 0.003 0.000 0.889 259 S CB 1.432 64.682 63.200 0.082 0.000 1.116 259 S HN 0.960 nan 8.310 nan 0.000 0.486 260 V N -0.949 118.974 119.914 0.015 0.000 2.769 260 V HA 0.769 4.887 4.120 -0.003 0.000 0.312 260 V C -0.191 175.895 176.094 -0.013 0.000 1.061 260 V CA -1.087 61.183 62.300 -0.051 0.000 0.931 260 V CB 1.180 32.951 31.823 -0.086 0.000 1.010 260 V HN 1.139 nan 8.190 nan 0.000 0.433 261 I N 0.111 120.673 120.570 -0.013 0.000 2.976 261 I HA 0.528 4.696 4.170 -0.003 0.000 0.328 261 I C -2.523 173.599 176.117 0.010 0.000 1.396 261 I CA -1.858 59.423 61.300 -0.032 0.000 0.869 261 I CB 1.052 39.012 38.000 -0.066 0.000 2.156 261 I HN 0.411 nan 8.210 nan 0.000 0.595 262 P HA -0.011 nan 4.420 nan 0.000 0.265 262 P C -0.628 176.623 177.300 -0.081 0.000 1.193 262 P CA 0.227 63.378 63.100 0.085 0.000 0.765 262 P CB 1.140 32.965 31.700 0.207 0.000 0.823 263 K N 2.111 122.425 120.400 -0.143 0.000 2.182 263 K HA 0.487 4.805 4.320 -0.003 0.000 0.262 263 K C -1.027 175.464 176.600 -0.180 0.000 0.957 263 K CA -0.493 55.583 56.287 -0.352 0.000 0.842 263 K CB 1.289 33.608 32.500 -0.303 0.000 1.099 263 K HN 0.457 nan 8.250 nan 0.000 0.438 264 S N 2.209 117.813 115.700 -0.160 0.000 2.536 264 S HA 0.155 4.623 4.470 -0.003 0.000 0.271 264 S C -0.242 174.373 174.600 0.025 0.000 1.134 264 S CA -0.622 57.560 58.200 -0.029 0.000 0.897 264 S CB 1.268 64.501 63.200 0.056 0.000 1.094 264 S HN 0.677 nan 8.310 nan 0.000 0.473 265 Q N 1.640 121.427 119.800 -0.023 0.000 2.220 265 Q HA 0.260 4.598 4.340 -0.003 0.000 0.205 265 Q C -0.578 175.423 176.000 0.001 0.000 0.865 265 Q CA -0.260 55.543 55.803 0.000 0.000 0.960 265 Q CB 0.142 28.847 28.738 -0.055 0.000 1.097 265 Q HN 0.473 nan 8.270 nan 0.000 0.493 266 T N 2.861 117.419 114.554 0.006 0.000 2.770 266 T HA 0.237 4.585 4.350 -0.003 0.000 0.297 266 T C -2.172 172.535 174.700 0.011 0.000 0.997 266 T CA -1.588 60.508 62.100 -0.006 0.000 0.949 266 T CB 1.751 70.605 68.868 -0.023 0.000 0.941 266 T HN -0.024 nan 8.240 nan 0.000 0.457 267 P HA -0.158 nan 4.420 nan 0.000 0.216 267 P C 1.580 178.888 177.300 0.014 0.000 1.153 267 P CA 0.914 64.013 63.100 -0.002 0.000 0.858 267 P CB 0.141 31.831 31.700 -0.016 0.000 0.789 268 A N -0.250 122.576 122.820 0.011 0.000 1.908 268 A HA -0.245 4.074 4.320 -0.003 0.000 0.218 268 A C 2.241 179.846 177.584 0.035 0.000 1.181 268 A CA 1.733 53.782 52.037 0.020 0.000 0.627 268 A CB -1.051 17.953 19.000 0.008 0.000 0.818 268 A HN 0.112 nan 8.150 nan 0.000 0.445 269 R N -0.718 119.797 120.500 0.025 0.000 2.090 269 R HA 0.069 4.407 4.340 -0.003 0.000 0.228 269 R C 1.984 178.351 176.300 0.112 0.000 1.110 269 R CA 1.249 57.366 56.100 0.028 0.000 0.973 269 R CB -0.432 29.852 30.300 -0.026 0.000 0.869 269 R HN 0.574 nan 8.270 nan 0.000 0.440 270 I N 1.117 121.764 120.570 0.128 0.000 2.163 270 I HA -0.302 3.867 4.170 -0.003 0.000 0.243 270 I C 2.071 178.358 176.117 0.283 0.000 1.085 270 I CA 1.595 63.014 61.300 0.199 0.000 1.347 270 I CB -0.291 37.738 38.000 0.049 0.000 1.044 270 I HN 0.233 nan 8.210 nan 0.000 0.408 271 E N 0.854 121.157 120.200 0.171 0.000 2.047 271 E HA -0.190 4.158 4.350 -0.003 0.000 0.191 271 E C 2.368 179.090 176.600 0.204 0.000 0.987 271 E CA 1.267 57.768 56.400 0.169 0.000 0.799 271 E CB -0.216 29.536 29.700 0.086 0.000 0.752 271 E HN 0.522 nan 8.360 nan 0.000 0.449 272 A N 1.820 124.733 122.820 0.155 0.000 1.933 272 A HA -0.191 4.128 4.320 -0.003 0.000 0.218 272 A C 1.834 179.521 177.584 0.172 0.000 1.175 272 A CA 1.399 53.517 52.037 0.135 0.000 0.628 272 A CB -0.412 18.641 19.000 0.087 0.000 0.814 272 A HN 0.120 nan 8.150 nan 0.000 0.444 273 N N -1.025 117.812 118.700 0.228 0.000 2.309 273 N HA -0.098 4.640 4.740 -0.003 0.000 0.182 273 N C 1.214 176.875 175.510 0.250 0.000 1.018 273 N CA 0.956 54.164 53.050 0.264 0.000 0.876 273 N CB -0.576 38.118 38.487 0.345 0.000 0.972 273 N HN 0.504 nan 8.380 nan 0.000 0.434 274 F N 1.882 121.886 119.950 0.089 0.000 2.333 274 F HA -0.041 4.485 4.527 -0.002 0.000 0.300 274 F C 1.464 177.222 175.800 -0.070 0.000 1.083 274 F CA 1.087 58.999 58.000 -0.146 0.000 1.395 274 F CB 0.096 38.936 39.000 -0.266 0.000 1.056 274 F HN -0.071 nan 8.300 nan 0.000 0.529 275 K N -0.165 120.223 120.400 -0.020 0.000 2.505 275 K HA -0.020 4.298 4.320 -0.003 0.000 0.192 275 K C 2.004 178.564 176.600 -0.067 0.000 1.025 275 K CA 0.582 56.825 56.287 -0.073 0.000 1.086 275 K CB -0.649 31.867 32.500 0.026 0.000 0.840 275 K HN 0.487 nan 8.250 nan 0.000 0.514 276 C N -0.195 119.074 119.300 -0.052 0.000 2.419 276 C HA -0.095 4.363 4.460 -0.003 0.000 0.281 276 C C 2.642 177.613 174.990 -0.031 0.000 1.336 276 C CA 0.988 60.010 59.018 0.005 0.000 1.770 276 C CB -1.575 26.205 27.740 0.067 0.000 1.929 276 C HN 0.456 nan 8.230 nan 0.000 0.509 277 T N -1.182 113.300 114.554 -0.119 0.000 3.072 277 T HA -0.039 4.309 4.350 -0.003 0.000 0.266 277 T C 1.369 176.024 174.700 -0.075 0.000 1.127 277 T CA 1.504 63.538 62.100 -0.109 0.000 1.107 277 T CB -0.560 68.194 68.868 -0.190 0.000 0.910 277 T HN 0.768 nan 8.240 nan 0.000 0.513 278 E N 0.813 120.973 120.200 -0.066 0.000 2.385 278 E HA 0.135 4.484 4.350 -0.003 0.000 0.194 278 E C 0.077 176.671 176.600 -0.010 0.000 1.013 278 E CA -0.121 56.258 56.400 -0.035 0.000 0.866 278 E CB 0.252 29.934 29.700 -0.029 0.000 0.832 278 E HN 0.356 nan 8.360 nan 0.000 0.500 279 V N 2.659 122.574 119.914 0.002 0.000 2.572 279 V HA -0.031 4.087 4.120 -0.003 0.000 0.291 279 V C 0.142 176.245 176.094 0.016 0.000 1.039 279 V CA 0.420 62.732 62.300 0.020 0.000 1.055 279 V CB 0.816 32.664 31.823 0.042 0.000 0.969 279 V HN 0.150 nan 8.190 nan 0.000 0.482 280 Q N 5.018 124.826 119.800 0.013 0.000 2.372 280 Q HA 0.538 4.876 4.340 -0.003 0.000 0.259 280 Q C -1.024 174.984 176.000 0.014 0.000 0.993 280 Q CA -0.396 55.412 55.803 0.008 0.000 0.854 280 Q CB 1.929 30.668 28.738 0.001 0.000 1.231 280 Q HN 0.627 nan 8.270 nan 0.000 0.462 281 L N 1.883 123.116 121.223 0.017 0.000 2.334 281 L HA 0.373 4.712 4.340 -0.003 0.000 0.277 281 L C 0.699 177.572 176.870 0.006 0.000 1.075 281 L CA -0.504 54.349 54.840 0.022 0.000 0.804 281 L CB 1.262 43.349 42.059 0.047 0.000 1.174 281 L HN 0.640 nan 8.230 nan 0.000 0.438 282 S N 0.087 115.789 115.700 0.004 0.000 2.645 282 S HA 0.148 4.616 4.470 -0.003 0.000 0.266 282 S C 0.546 175.141 174.600 -0.009 0.000 1.258 282 S CA -0.745 57.452 58.200 -0.006 0.000 0.990 282 S CB 1.305 64.501 63.200 -0.006 0.000 0.967 282 S HN 0.590 nan 8.310 nan 0.000 0.556 283 D N 0.809 121.198 120.400 -0.018 0.000 2.149 283 D HA -0.089 4.550 4.640 -0.003 0.000 0.198 283 D C 1.261 177.551 176.300 -0.016 0.000 0.990 283 D CA 1.353 55.339 54.000 -0.023 0.000 0.839 283 D CB -0.417 40.365 40.800 -0.030 0.000 0.948 283 D HN 0.597 nan 8.370 nan 0.000 0.460 284 D N 0.625 121.017 120.400 -0.014 0.000 2.144 284 D HA -0.111 4.527 4.640 -0.003 0.000 0.200 284 D C 1.536 177.829 176.300 -0.012 0.000 0.978 284 D CA 0.735 54.726 54.000 -0.014 0.000 0.833 284 D CB -0.215 40.577 40.800 -0.014 0.000 0.961 284 D HN 0.169 nan 8.370 nan 0.000 0.470 285 D N 0.011 120.408 120.400 -0.005 0.000 2.123 285 D HA -0.130 4.508 4.640 -0.003 0.000 0.196 285 D C 2.104 178.411 176.300 0.012 0.000 0.992 285 D CA 0.751 54.751 54.000 -0.000 0.000 0.833 285 D CB -0.119 40.688 40.800 0.013 0.000 0.954 285 D HN 0.169 nan 8.370 nan 0.000 0.455 286 M N 0.754 120.375 119.600 0.035 0.000 2.175 286 M HA -0.096 4.382 4.480 -0.003 0.000 0.264 286 M C 1.480 177.812 176.300 0.054 0.000 1.063 286 M CA 1.054 56.408 55.300 0.089 0.000 1.119 286 M CB -0.756 31.872 32.600 0.047 0.000 1.377 286 M HN -0.064 nan 8.290 nan 0.000 0.415 287 D N 0.810 121.215 120.400 0.008 0.000 2.097 287 D HA -0.077 4.561 4.640 -0.003 0.000 0.195 287 D C 2.048 178.332 176.300 -0.027 0.000 0.989 287 D CA 1.740 55.735 54.000 -0.008 0.000 0.827 287 D CB -0.223 40.566 40.800 -0.019 0.000 0.966 287 D HN 0.311 nan 8.370 nan 0.000 0.456 288 A N 0.717 123.513 122.820 -0.041 0.000 1.877 288 A HA -0.149 4.169 4.320 -0.003 0.000 0.216 288 A C 2.403 179.913 177.584 -0.123 0.000 1.186 288 A CA 1.072 53.069 52.037 -0.068 0.000 0.620 288 A CB -0.766 18.199 19.000 -0.058 0.000 0.822 288 A HN 0.213 nan 8.150 nan 0.000 0.443 289 I N 0.027 120.498 120.570 -0.165 0.000 2.315 289 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 289 I C 1.881 177.796 176.117 -0.338 0.000 1.117 289 I CA 1.036 62.114 61.300 -0.370 0.000 1.404 289 I CB -0.459 37.188 38.000 -0.588 0.000 1.071 289 I HN 0.275 nan 8.210 nan 0.000 0.419 290 N N 1.063 119.710 118.700 -0.088 0.000 2.289 290 N HA -0.137 4.602 4.740 -0.003 0.000 0.184 290 N C 1.425 176.971 175.510 0.061 0.000 1.016 290 N CA 0.958 54.053 53.050 0.074 0.000 0.872 290 N CB -0.483 38.081 38.487 0.128 0.000 0.973 290 N HN 0.359 nan 8.380 nan 0.000 0.433 291 N N 0.930 119.600 118.700 -0.051 0.000 2.459 291 N HA 0.058 4.797 4.740 -0.003 0.000 0.181 291 N C 1.735 177.155 175.510 -0.149 0.000 1.046 291 N CA 0.082 53.068 53.050 -0.107 0.000 0.904 291 N CB -0.025 38.408 38.487 -0.090 0.000 0.964 291 N HN 0.336 nan 8.380 nan 0.000 0.444 292 I N 1.307 121.783 120.570 -0.158 0.000 2.151 292 I HA -0.316 3.852 4.170 -0.003 0.000 0.243 292 I C 2.396 178.455 176.117 -0.097 0.000 1.080 292 I CA 1.356 62.551 61.300 -0.175 0.000 1.339 292 I CB -0.392 37.373 38.000 -0.392 0.000 1.039 292 I HN 0.349 nan 8.210 nan 0.000 0.409 293 H N 1.208 120.189 119.070 -0.148 0.000 2.524 293 H HA -0.027 4.527 4.556 -0.003 0.000 0.282 293 H C 2.011 177.337 175.328 -0.003 0.000 1.016 293 H CA 0.853 56.876 56.048 -0.042 0.000 1.270 293 H CB -0.535 29.199 29.762 -0.046 0.000 1.394 293 H HN 0.358 nan 8.280 nan 0.000 0.568 294 L N 0.608 121.464 121.223 -0.611 0.000 2.201 294 L HA -0.117 4.222 4.340 -0.003 0.000 0.212 294 L C 1.719 178.498 176.870 -0.151 0.000 1.105 294 L CA 0.961 55.565 54.840 -0.393 0.000 0.775 294 L CB -0.286 41.566 42.059 -0.345 0.000 0.913 294 L HN 0.259 nan 8.230 nan 0.000 0.440 295 N N -0.364 118.284 118.700 -0.087 0.000 2.414 295 N HA 0.024 4.763 4.740 -0.003 0.000 0.177 295 N C 0.432 175.970 175.510 0.047 0.000 1.062 295 N CA 0.475 53.516 53.050 -0.014 0.000 0.890 295 N CB 0.734 39.217 38.487 -0.007 0.000 1.070 295 N HN 0.172 nan 8.380 nan 0.000 0.454 296 K N 0.749 121.213 120.400 0.107 0.000 2.716 296 K HA 0.415 4.733 4.320 -0.003 0.000 0.249 296 K C -1.285 175.486 176.600 0.285 0.000 1.004 296 K CA -0.182 56.222 56.287 0.195 0.000 0.968 296 K CB 0.797 33.470 32.500 0.289 0.000 1.214 296 K HN -0.021 nan 8.250 nan 0.000 0.476 297 R N 4.064 124.680 120.500 0.194 0.000 2.343 297 R HA 0.679 5.017 4.340 -0.003 0.000 0.320 297 R C -0.813 175.564 176.300 0.129 0.000 0.956 297 R CA -0.312 55.922 56.100 0.224 0.000 0.836 297 R CB 0.266 30.674 30.300 0.181 0.000 1.151 297 R HN 0.593 nan 8.270 nan 0.000 0.450 298 I N 1.962 122.611 120.570 0.130 0.000 2.548 298 I HA 0.421 4.589 4.170 -0.003 0.000 0.287 298 I C -0.072 175.896 176.117 -0.249 0.000 1.103 298 I CA -0.858 60.322 61.300 -0.201 0.000 1.049 298 I CB 2.547 40.177 38.000 -0.618 0.000 1.232 298 I HN 0.621 nan 8.210 nan 0.000 0.429 299 R N 5.105 125.403 120.500 -0.337 0.000 2.196 299 R HA 0.371 4.710 4.340 -0.003 0.000 0.340 299 R C -0.277 175.768 176.300 -0.425 0.000 1.043 299 R CA -0.200 55.605 56.100 -0.491 0.000 0.883 299 R CB 0.536 30.511 30.300 -0.541 0.000 1.078 299 R HN 0.534 nan 8.270 nan 0.000 0.462 300 F N 1.853 121.663 119.950 -0.234 0.000 2.219 300 F HA 0.027 4.553 4.527 -0.003 0.000 0.294 300 F C 1.658 177.276 175.800 -0.304 0.000 1.086 300 F CA 0.326 58.037 58.000 -0.483 0.000 1.330 300 F CB 0.087 38.328 39.000 -1.265 0.000 1.047 300 F HN 0.406 nan 8.300 nan 0.000 0.495 301 C N 2.023 121.402 119.300 0.132 0.000 2.484 301 C HA 0.247 4.705 4.460 -0.003 0.000 0.494 301 C C -0.140 175.206 174.990 0.594 0.000 1.052 301 C CA -0.645 58.713 59.018 0.567 0.000 1.307 301 C CB -2.529 25.700 27.740 0.815 0.000 1.464 301 C HN 0.140 nan 8.230 nan 0.000 0.564 302 D N 4.045 124.639 120.400 0.324 0.000 2.453 302 D HA 0.324 4.962 4.640 -0.003 0.000 0.238 302 D C -1.458 174.438 176.300 -0.674 0.000 1.088 302 D CA -2.076 51.955 54.000 0.051 0.000 0.854 302 D CB 1.816 42.615 40.800 -0.002 0.000 1.076 302 D HN 0.201 nan 8.370 nan 0.000 0.533 303 P HA -0.075 nan 4.420 nan 0.000 0.228 303 P C 1.061 177.972 177.300 -0.647 0.000 1.151 303 P CA 0.524 62.901 63.100 -1.205 0.000 0.770 303 P CB 0.195 31.605 31.700 -0.484 0.000 0.786 304 A N -0.259 122.350 122.820 -0.353 0.000 1.978 304 A HA -0.172 4.147 4.320 -0.003 0.000 0.220 304 A C 2.193 179.647 177.584 -0.216 0.000 1.170 304 A CA 1.352 53.275 52.037 -0.191 0.000 0.636 304 A CB -1.359 17.588 19.000 -0.088 0.000 0.810 304 A HN 0.169 nan 8.150 nan 0.000 0.448 305 I N -1.409 118.959 120.570 -0.338 0.000 2.188 305 I HA -0.128 4.041 4.170 -0.003 0.000 0.237 305 I C 2.290 178.295 176.117 -0.186 0.000 1.073 305 I CA 1.496 62.673 61.300 -0.206 0.000 1.359 305 I CB -0.469 37.466 38.000 -0.109 0.000 1.083 305 I HN 0.503 nan 8.210 nan 0.000 0.412 306 F N -1.620 118.229 119.950 -0.170 0.000 2.664 306 F HA 0.065 4.590 4.527 -0.003 0.000 0.296 306 F C 1.545 177.290 175.800 -0.093 0.000 1.125 306 F CA -0.073 57.797 58.000 -0.218 0.000 1.444 306 F CB -0.570 38.201 39.000 -0.381 0.000 1.114 306 F HN 0.064 nan 8.300 nan 0.000 0.576 307 W N 1.087 122.352 121.300 -0.059 0.000 2.870 307 W HA 0.332 4.991 4.660 -0.003 0.000 0.358 307 W C 0.329 176.798 176.519 -0.082 0.000 1.043 307 W CA -0.880 56.456 57.345 -0.015 0.000 1.692 307 W CB -0.450 29.024 29.460 0.022 0.000 1.100 307 W HN -0.019 nan 8.180 nan 0.000 0.557 308 K N 0.537 120.973 120.400 0.060 0.000 3.071 308 K HA -0.167 4.152 4.320 -0.003 0.000 0.265 308 K C -0.433 176.176 176.600 0.015 0.000 1.060 308 K CA 0.444 56.739 56.287 0.014 0.000 0.767 308 K CB -1.952 30.564 32.500 0.026 0.000 1.241 308 K HN -0.151 nan 8.250 nan 0.000 0.486 309 V N 1.111 121.034 119.914 0.015 0.000 2.409 309 V HA 0.230 4.348 4.120 -0.003 0.000 0.290 309 V C -1.927 174.139 176.094 -0.045 0.000 1.017 309 V CA -1.327 60.977 62.300 0.006 0.000 0.841 309 V CB 1.737 33.597 31.823 0.063 0.000 1.003 309 V HN 0.019 nan 8.190 nan 0.000 0.426 310 P HA 0.141 nan 4.420 nan 0.000 0.214 310 P C 0.859 178.115 177.300 -0.072 0.000 1.826 310 P CA -0.255 62.818 63.100 -0.045 0.000 0.977 310 P CB 0.973 32.661 31.700 -0.019 0.000 1.930 311 L N 1.017 122.140 121.223 -0.166 0.000 2.081 311 L HA -0.121 4.218 4.340 -0.003 0.000 0.212 311 L C 1.179 177.834 176.870 -0.359 0.000 1.080 311 L CA 2.188 56.830 54.840 -0.329 0.000 0.754 311 L CB -0.979 40.760 42.059 -0.532 0.000 0.893 311 L HN -0.008 nan 8.230 nan 0.000 0.433 312 F N -0.691 119.297 119.950 0.063 0.000 2.660 312 F HA 0.217 4.743 4.527 -0.003 0.000 0.302 312 F C 1.168 176.989 175.800 0.034 0.000 1.103 312 F CA -0.901 57.134 58.000 0.060 0.000 1.340 312 F CB -0.499 38.546 39.000 0.075 0.000 1.048 312 F HN 0.055 nan 8.300 nan 0.000 0.551 313 D N 0.000 120.478 120.400 0.131 0.000 6.856 313 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 313 D CA 0.000 54.052 54.000 0.087 0.000 0.868 313 D CB 0.000 40.830 40.800 0.051 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683