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 6ald_1_C DATA FIRST_RESID 2 DATA SEQUENCE HSHPALTPEQ KKELSDIAHR IVAPGKGILA ADESTGSIAK RLQSIGTENT DATA SEQUENCE EENRRFYRQL LLTADDRVNP CIGGVILFHE TLYQKADDGR PFPQVIKSKG DATA SEQUENCE GVVGIKVDKG VVPLAGTNGE TTTQGLDGLS ERCAQYKKDG ADFAAWRCVL DATA SEQUENCE KIGEHTPSAL AIMENANVLA RYASICQQNG IVPIVEPEIL PDGDHDLKRC DATA SEQUENCE QYVTEKVLAA VYKALSDHHI YLEGTLLKPN MVTPGHACTQ KYSHEEIAMA DATA SEQUENCE TVTALRRTVP PAVTGVTFLS GGQSEEEASI NLNAINKCPL LKPWALTFSY DATA SEQUENCE GRALQASALK AWGGKKENLK AAQEEYVKRA LANSLACQGK YTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.389 175.328 0.102 0.000 0.993 2 H CA 0.000 56.099 56.048 0.085 0.000 1.023 2 H CB 0.000 29.818 29.762 0.093 0.000 1.292 3 S N 1.406 117.326 115.700 0.366 0.000 2.498 3 S HA 0.155 4.624 4.470 -0.001 0.000 0.314 3 S C -0.707 173.976 174.600 0.138 0.000 1.141 3 S CA -0.064 58.268 58.200 0.219 0.000 1.087 3 S CB -0.494 62.781 63.200 0.125 0.000 1.178 3 S HN 0.600 nan 8.310 nan 0.000 0.533 4 H N 3.555 122.656 119.070 0.052 0.000 2.854 4 H HA 0.396 4.952 4.556 -0.001 0.000 0.275 4 H C -2.263 173.032 175.328 -0.054 0.000 1.198 4 H CA -1.326 54.711 56.048 -0.018 0.000 1.489 4 H CB 0.739 30.468 29.762 -0.055 0.000 1.519 4 H HN 0.573 nan 8.280 nan 0.000 0.503 5 P HA -0.008 nan 4.420 nan 0.000 0.260 5 P C 0.361 177.651 177.300 -0.017 0.000 1.172 5 P CA 0.107 63.196 63.100 -0.018 0.000 0.760 5 P CB 1.142 32.816 31.700 -0.044 0.000 0.773 6 A N 4.029 126.834 122.820 -0.026 0.000 2.030 6 A HA 0.177 4.497 4.320 -0.001 0.000 0.215 6 A C 0.875 178.440 177.584 -0.032 0.000 1.164 6 A CA 0.723 52.743 52.037 -0.028 0.000 0.697 6 A CB -0.055 18.938 19.000 -0.011 0.000 0.827 6 A HN 0.533 nan 8.150 nan 0.000 0.457 7 L N -0.093 121.096 121.223 -0.057 0.000 2.388 7 L HA 0.420 4.759 4.340 -0.001 0.000 0.264 7 L C 0.163 176.968 176.870 -0.109 0.000 0.998 7 L CA -0.843 53.941 54.840 -0.094 0.000 0.817 7 L CB 2.403 44.364 42.059 -0.162 0.000 1.338 7 L HN 0.247 nan 8.230 nan 0.000 0.414 8 T N -2.454 112.041 114.554 -0.098 0.000 2.881 8 T HA 0.370 4.720 4.350 -0.001 0.000 0.278 8 T C -2.127 172.504 174.700 -0.115 0.000 0.982 8 T CA -1.808 60.240 62.100 -0.087 0.000 0.989 8 T CB 1.566 70.399 68.868 -0.058 0.000 1.058 8 T HN 0.298 nan 8.240 nan 0.000 0.529 9 P HA -0.034 nan 4.420 nan 0.000 0.216 9 P C 1.184 178.439 177.300 -0.075 0.000 1.150 9 P CA 0.983 64.029 63.100 -0.090 0.000 0.837 9 P CB 0.043 31.711 31.700 -0.054 0.000 0.786 10 E N -0.484 119.684 120.200 -0.054 0.000 2.106 10 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 10 E C 2.184 178.763 176.600 -0.035 0.000 0.984 10 E CA 1.137 57.517 56.400 -0.034 0.000 0.806 10 E CB -0.702 28.984 29.700 -0.024 0.000 0.750 10 E HN 0.376 nan 8.360 nan 0.000 0.458 11 Q N 0.185 119.951 119.800 -0.057 0.000 2.119 11 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 11 Q C 1.923 177.879 176.000 -0.073 0.000 0.972 11 Q CA 1.122 56.893 55.803 -0.053 0.000 0.847 11 Q CB -0.000 28.700 28.738 -0.063 0.000 0.903 11 Q HN 0.147 nan 8.270 nan 0.000 0.433 12 K N 0.757 121.044 120.400 -0.188 0.000 2.057 12 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 12 K C 2.026 178.647 176.600 0.035 0.000 1.050 12 K CA 1.150 57.231 56.287 -0.342 0.000 0.935 12 K CB -0.043 32.008 32.500 -0.749 0.000 0.715 12 K HN 0.009 nan 8.250 nan 0.000 0.439 13 K N 1.542 121.951 120.400 0.015 0.000 2.057 13 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 13 K C 2.072 178.722 176.600 0.084 0.000 1.049 13 K CA 1.535 57.862 56.287 0.066 0.000 0.931 13 K CB 0.055 32.570 32.500 0.024 0.000 0.714 13 K HN 0.094 nan 8.250 nan 0.000 0.440 14 E N 0.485 120.720 120.200 0.060 0.000 2.058 14 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 14 E C 2.093 178.751 176.600 0.098 0.000 0.997 14 E CA 1.382 57.821 56.400 0.064 0.000 0.801 14 E CB -0.030 29.697 29.700 0.044 0.000 0.746 14 E HN 0.352 nan 8.360 nan 0.000 0.450 15 L N 0.029 121.330 121.223 0.130 0.000 2.027 15 L HA -0.151 4.189 4.340 -0.001 0.000 0.206 15 L C 2.785 179.762 176.870 0.178 0.000 1.074 15 L CA 1.100 56.036 54.840 0.162 0.000 0.745 15 L CB -0.462 41.730 42.059 0.222 0.000 0.898 15 L HN 0.115 nan 8.230 nan 0.000 0.433 16 S N -0.248 115.609 115.700 0.261 0.000 2.356 16 S HA -0.216 4.253 4.470 -0.001 0.000 0.223 16 S C 1.680 176.454 174.600 0.289 0.000 1.032 16 S CA 1.680 60.039 58.200 0.265 0.000 1.005 16 S CB -0.242 63.146 63.200 0.313 0.000 0.867 16 S HN 0.372 nan 8.310 nan 0.000 0.449 17 D N 1.289 121.795 120.400 0.177 0.000 2.092 17 D HA -0.082 4.558 4.640 -0.001 0.000 0.193 17 D C 1.901 178.273 176.300 0.120 0.000 0.994 17 D CA 1.455 55.527 54.000 0.121 0.000 0.828 17 D CB -0.510 40.331 40.800 0.068 0.000 0.963 17 D HN 0.484 nan 8.370 nan 0.000 0.450 18 I N 1.047 121.676 120.570 0.098 0.000 2.163 18 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 18 I C 2.489 178.621 176.117 0.026 0.000 1.085 18 I CA 1.158 62.501 61.300 0.072 0.000 1.347 18 I CB -0.277 37.776 38.000 0.088 0.000 1.044 18 I HN -0.067 nan 8.210 nan 0.000 0.408 19 A N 0.276 123.102 122.820 0.010 0.000 1.883 19 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 19 A C 2.080 179.569 177.584 -0.159 0.000 1.186 19 A CA 2.028 53.998 52.037 -0.113 0.000 0.624 19 A CB -1.103 17.806 19.000 -0.151 0.000 0.822 19 A HN 0.454 nan 8.150 nan 0.000 0.444 20 H N -1.256 117.780 119.070 -0.058 0.000 2.389 20 H HA 0.005 4.560 4.556 -0.001 0.000 0.299 20 H C 2.315 177.605 175.328 -0.062 0.000 1.081 20 H CA 1.572 57.588 56.048 -0.055 0.000 1.345 20 H CB -0.052 29.692 29.762 -0.030 0.000 1.393 20 H HN 0.407 nan 8.280 nan 0.000 0.520 21 R N 0.243 120.782 120.500 0.066 0.000 2.083 21 R HA -0.128 4.211 4.340 -0.001 0.000 0.237 21 R C 2.084 178.354 176.300 -0.049 0.000 1.137 21 R CA 1.671 57.780 56.100 0.014 0.000 0.951 21 R CB -0.269 30.044 30.300 0.022 0.000 0.851 21 R HN 0.315 nan 8.270 nan 0.000 0.434 22 I N 0.400 120.904 120.570 -0.110 0.000 2.208 22 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 22 I C 1.736 177.718 176.117 -0.225 0.000 1.097 22 I CA 1.152 62.327 61.300 -0.208 0.000 1.363 22 I CB -0.092 37.680 38.000 -0.380 0.000 1.051 22 I HN 0.096 nan 8.210 nan 0.000 0.413 23 V N -1.330 118.466 119.914 -0.197 0.000 3.342 23 V HA 0.509 4.629 4.120 -0.001 0.000 0.322 23 V C 0.990 177.022 176.094 -0.104 0.000 1.370 23 V CA -0.677 61.511 62.300 -0.187 0.000 1.170 23 V CB -1.259 30.445 31.823 -0.197 0.000 1.101 23 V HN 0.187 nan 8.190 nan 0.000 0.442 24 A N 1.598 124.378 122.820 -0.067 0.000 2.547 24 A HA 0.392 4.712 4.320 -0.001 0.000 0.233 24 A C -1.868 175.701 177.584 -0.025 0.000 1.067 24 A CA -0.547 51.478 52.037 -0.021 0.000 0.763 24 A CB -0.751 18.243 19.000 -0.011 0.000 1.007 24 A HN 0.475 nan 8.150 nan 0.000 0.506 25 P HA 0.114 nan 4.420 nan 0.000 0.259 25 P C 1.100 178.406 177.300 0.009 0.000 1.163 25 P CA 2.124 65.229 63.100 0.008 0.000 0.760 25 P CB 0.196 31.905 31.700 0.016 0.000 0.762 26 G N 2.218 111.032 108.800 0.023 0.000 2.234 26 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 26 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 26 G C 0.140 175.065 174.900 0.043 0.000 0.987 26 G CA 0.055 45.183 45.100 0.046 0.000 0.625 26 G HN 0.545 nan 8.290 nan 0.000 0.532 27 K N 0.464 120.845 120.400 -0.031 0.000 2.110 27 K HA 0.617 4.937 4.320 -0.001 0.000 0.263 27 K C 0.664 177.053 176.600 -0.352 0.000 0.975 27 K CA 0.081 56.301 56.287 -0.111 0.000 0.895 27 K CB 1.644 34.079 32.500 -0.107 0.000 1.060 27 K HN 0.350 nan 8.250 nan 0.000 0.448 28 G N 1.366 109.782 108.800 -0.641 0.000 3.086 28 G HA2 0.658 4.618 3.960 -0.001 0.000 0.282 28 G HA3 0.658 4.618 3.960 -0.001 0.000 0.282 28 G C -1.256 173.112 174.900 -0.887 0.000 1.343 28 G CA -0.735 43.447 45.100 -1.529 0.000 0.895 28 G HN 0.459 nan 8.290 nan 0.000 0.557 29 I N 0.126 120.191 120.570 -0.842 0.000 2.509 29 I HA 0.372 4.542 4.170 -0.001 0.000 0.293 29 I C -1.123 175.010 176.117 0.026 0.000 1.020 29 I CA -0.778 60.366 61.300 -0.260 0.000 1.088 29 I CB 2.353 40.228 38.000 -0.209 0.000 1.267 29 I HN 0.326 nan 8.210 nan 0.000 0.430 30 L N 6.606 127.900 121.223 0.117 0.000 2.265 30 L HA 0.669 5.008 4.340 -0.001 0.000 0.289 30 L C 0.022 176.960 176.870 0.112 0.000 1.033 30 L CA -0.036 54.910 54.840 0.176 0.000 0.814 30 L CB 1.134 43.291 42.059 0.163 0.000 1.203 30 L HN 0.664 nan 8.230 nan 0.000 0.423 31 A N 4.880 127.778 122.820 0.130 0.000 2.527 31 A HA 0.662 4.982 4.320 -0.001 0.000 0.313 31 A C 0.649 178.262 177.584 0.048 0.000 1.410 31 A CA 0.156 52.253 52.037 0.100 0.000 1.060 31 A CB -0.062 19.017 19.000 0.131 0.000 1.137 31 A HN 1.075 nan 8.150 nan 0.000 0.542 32 A N 2.591 125.409 122.820 -0.002 0.000 2.630 32 A HA 0.379 4.698 4.320 -0.001 0.000 0.290 32 A C 0.505 178.084 177.584 -0.008 0.000 1.267 32 A CA 0.252 52.259 52.037 -0.051 0.000 0.950 32 A CB -0.218 18.684 19.000 -0.163 0.000 1.144 32 A HN 0.699 nan 8.150 nan 0.000 0.527 33 D N -0.488 119.932 120.400 0.032 0.000 2.336 33 D HA 0.121 4.761 4.640 -0.001 0.000 0.228 33 D C -0.253 176.063 176.300 0.027 0.000 1.120 33 D CA -0.168 53.883 54.000 0.085 0.000 0.839 33 D CB -0.380 40.477 40.800 0.094 0.000 0.932 33 D HN 0.285 nan 8.370 nan 0.000 0.509 34 E N 1.038 121.224 120.200 -0.024 0.000 2.694 34 E HA 0.056 4.406 4.350 -0.001 0.000 0.250 34 E C 0.818 177.234 176.600 -0.306 0.000 0.963 34 E CA 0.025 56.368 56.400 -0.095 0.000 0.949 34 E CB 0.397 30.072 29.700 -0.041 0.000 0.911 34 E HN 0.327 nan 8.360 nan 0.000 0.500 35 S N 2.233 117.691 115.700 -0.403 0.000 2.602 35 S HA 0.052 4.521 4.470 -0.001 0.000 0.257 35 S C 1.553 175.780 174.600 -0.622 0.000 1.250 35 S CA 0.200 57.897 58.200 -0.839 0.000 0.986 35 S CB 0.358 63.289 63.200 -0.448 0.000 1.040 35 S HN 0.640 nan 8.310 nan 0.000 0.562 36 T N -1.179 113.054 114.554 -0.535 0.000 2.595 36 T HA 0.013 4.363 4.350 -0.001 0.000 0.264 36 T C 2.055 176.672 174.700 -0.139 0.000 1.058 36 T CA 1.410 63.367 62.100 -0.239 0.000 1.166 36 T CB -1.732 67.079 68.868 -0.096 0.000 0.863 36 T HN 0.907 nan 8.240 nan 0.000 0.415 37 G N 1.032 109.765 108.800 -0.111 0.000 2.471 37 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.219 37 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.219 37 G C 1.822 176.679 174.900 -0.072 0.000 1.125 37 G CA 0.991 46.049 45.100 -0.071 0.000 0.775 37 G HN 0.638 nan 8.290 nan 0.000 0.548 38 S N 0.951 116.591 115.700 -0.101 0.000 2.335 38 S HA -0.056 4.414 4.470 -0.001 0.000 0.217 38 S C 2.129 176.693 174.600 -0.059 0.000 1.032 38 S CA 0.754 58.908 58.200 -0.077 0.000 0.985 38 S CB -0.314 62.829 63.200 -0.094 0.000 0.896 38 S HN 0.177 nan 8.310 nan 0.000 0.445 39 I N 2.750 123.274 120.570 -0.078 0.000 2.614 39 I HA 0.038 4.208 4.170 -0.001 0.000 0.258 39 I C 2.293 178.397 176.117 -0.022 0.000 1.189 39 I CA 0.115 61.396 61.300 -0.032 0.000 1.462 39 I CB -1.118 36.868 38.000 -0.023 0.000 1.092 39 I HN 0.252 nan 8.210 nan 0.000 0.442 40 A N 0.893 123.692 122.820 -0.035 0.000 1.908 40 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 40 A C 2.251 179.821 177.584 -0.024 0.000 1.181 40 A CA 1.815 53.838 52.037 -0.022 0.000 0.627 40 A CB -0.562 18.422 19.000 -0.026 0.000 0.818 40 A HN 0.459 nan 8.150 nan 0.000 0.445 41 K N -0.652 119.732 120.400 -0.027 0.000 2.097 41 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 41 K C 1.979 178.562 176.600 -0.029 0.000 1.050 41 K CA 0.816 57.087 56.287 -0.026 0.000 0.938 41 K CB -0.342 32.144 32.500 -0.023 0.000 0.718 41 K HN 0.278 nan 8.250 nan 0.000 0.442 42 R N 1.487 121.970 120.500 -0.029 0.000 2.088 42 R HA -0.017 4.323 4.340 -0.001 0.000 0.232 42 R C 2.574 178.839 176.300 -0.059 0.000 1.136 42 R CA 1.122 57.198 56.100 -0.040 0.000 0.926 42 R CB -1.237 29.037 30.300 -0.042 0.000 0.837 42 R HN 0.239 nan 8.270 nan 0.000 0.429 43 L N 1.271 122.465 121.223 -0.049 0.000 2.187 43 L HA -0.202 4.138 4.340 -0.001 0.000 0.213 43 L C 2.829 179.654 176.870 -0.074 0.000 1.100 43 L CA 1.294 56.103 54.840 -0.051 0.000 0.765 43 L CB -0.481 41.578 42.059 0.001 0.000 0.904 43 L HN 0.359 nan 8.230 nan 0.000 0.437 44 Q N 0.421 120.189 119.800 -0.054 0.000 2.046 44 Q HA -0.202 4.138 4.340 -0.001 0.000 0.200 44 Q C 2.314 178.278 176.000 -0.061 0.000 0.975 44 Q CA 2.017 57.788 55.803 -0.054 0.000 0.836 44 Q CB -0.030 28.685 28.738 -0.038 0.000 0.896 44 Q HN 0.559 nan 8.270 nan 0.000 0.428 45 S N 0.765 116.432 115.700 -0.054 0.000 2.465 45 S HA -0.141 4.329 4.470 -0.001 0.000 0.241 45 S C 1.430 175.991 174.600 -0.065 0.000 1.000 45 S CA 1.120 59.290 58.200 -0.050 0.000 0.964 45 S CB -0.673 62.505 63.200 -0.037 0.000 0.763 45 S HN 0.588 nan 8.310 nan 0.000 0.512 46 I N -2.863 117.650 120.570 -0.096 0.000 3.176 46 I HA 0.620 4.789 4.170 -0.001 0.000 0.339 46 I C 0.641 176.655 176.117 -0.172 0.000 1.505 46 I CA -0.600 60.620 61.300 -0.132 0.000 0.969 46 I CB -0.156 37.745 38.000 -0.164 0.000 1.636 46 I HN 0.096 nan 8.210 nan 0.000 0.523 47 G N 2.068 110.792 108.800 -0.126 0.000 2.332 47 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.277 47 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.277 47 G C -0.050 174.751 174.900 -0.166 0.000 0.884 47 G CA 0.911 45.937 45.100 -0.124 0.000 1.251 47 G HN 0.588 nan 8.290 nan 0.000 0.462 48 T N 0.761 115.216 114.554 -0.165 0.000 2.937 48 T HA 0.341 4.691 4.350 -0.001 0.000 0.297 48 T C -0.007 174.634 174.700 -0.098 0.000 0.991 48 T CA -0.737 61.249 62.100 -0.189 0.000 0.990 48 T CB 1.888 70.559 68.868 -0.327 0.000 0.991 48 T HN 0.421 nan 8.240 nan 0.000 0.440 49 E N 2.430 122.588 120.200 -0.071 0.000 2.529 49 E HA -0.057 4.292 4.350 -0.001 0.000 0.259 49 E C 0.196 176.800 176.600 0.007 0.000 0.966 49 E CA -0.085 56.298 56.400 -0.028 0.000 0.937 49 E CB 0.362 30.050 29.700 -0.020 0.000 0.923 49 E HN 0.371 nan 8.360 nan 0.000 0.468 50 N N 3.470 122.178 118.700 0.014 0.000 3.050 50 N HA -0.012 4.728 4.740 -0.001 0.000 0.289 50 N C -1.179 174.365 175.510 0.056 0.000 1.209 50 N CA -0.030 53.043 53.050 0.039 0.000 1.154 50 N CB -0.078 38.422 38.487 0.023 0.000 1.444 50 N HN 0.320 nan 8.380 nan 0.000 0.529 51 T N -1.832 112.768 114.554 0.077 0.000 2.925 51 T HA 0.231 4.581 4.350 -0.001 0.000 0.285 51 T C 1.118 175.888 174.700 0.117 0.000 1.021 51 T CA -0.839 61.311 62.100 0.083 0.000 1.042 51 T CB 1.888 70.798 68.868 0.071 0.000 1.037 51 T HN 0.383 nan 8.240 nan 0.000 0.481 52 E N 0.425 120.692 120.200 0.112 0.000 2.160 52 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 52 E C 1.752 178.447 176.600 0.159 0.000 0.991 52 E CA 1.511 57.992 56.400 0.135 0.000 0.810 52 E CB -0.073 29.697 29.700 0.118 0.000 0.742 52 E HN 0.758 nan 8.360 nan 0.000 0.466 53 E N 0.885 121.171 120.200 0.144 0.000 2.072 53 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 53 E C 1.680 178.426 176.600 0.244 0.000 0.985 53 E CA 1.583 58.083 56.400 0.166 0.000 0.801 53 E CB -0.287 29.485 29.700 0.119 0.000 0.750 53 E HN 0.275 nan 8.360 nan 0.000 0.452 54 N N 0.365 119.210 118.700 0.243 0.000 2.142 54 N HA -0.080 4.660 4.740 -0.001 0.000 0.186 54 N C 1.802 177.570 175.510 0.430 0.000 1.023 54 N CA 1.072 54.344 53.050 0.370 0.000 0.852 54 N CB -0.211 38.455 38.487 0.298 0.000 0.998 54 N HN 0.197 nan 8.380 nan 0.000 0.424 55 R N 0.673 121.357 120.500 0.307 0.000 2.081 55 R HA -0.005 4.335 4.340 -0.001 0.000 0.235 55 R C 2.227 178.679 176.300 0.254 0.000 1.131 55 R CA 0.769 57.034 56.100 0.275 0.000 0.960 55 R CB -0.209 30.216 30.300 0.209 0.000 0.856 55 R HN 0.209 nan 8.270 nan 0.000 0.436 56 R N 0.087 120.753 120.500 0.276 0.000 2.120 56 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 56 R C 2.027 178.511 176.300 0.306 0.000 1.123 56 R CA 1.368 57.661 56.100 0.322 0.000 0.975 56 R CB -0.195 30.264 30.300 0.265 0.000 0.866 56 R HN 0.165 nan 8.270 nan 0.000 0.446 57 F N 0.025 120.065 119.950 0.150 0.000 2.128 57 F HA -0.207 4.320 4.527 -0.000 0.000 0.295 57 F C 2.069 177.794 175.800 -0.124 0.000 1.100 57 F CA 1.322 59.368 58.000 0.077 0.000 1.260 57 F CB -0.638 38.460 39.000 0.165 0.000 1.009 57 F HN 0.009 nan 8.300 nan 0.000 0.476 58 Y N 1.197 121.333 120.300 -0.273 0.000 2.207 58 Y HA -0.203 4.347 4.550 -0.001 0.000 0.287 58 Y C 2.410 177.985 175.900 -0.541 0.000 1.156 58 Y CA 1.745 59.413 58.100 -0.720 0.000 1.182 58 Y CB -0.587 37.522 38.460 -0.585 0.000 0.979 58 Y HN -0.079 nan 8.280 nan 0.000 0.521 59 R N 0.473 120.683 120.500 -0.484 0.000 2.066 59 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 59 R C 2.478 178.326 176.300 -0.752 0.000 1.131 59 R CA 1.770 57.472 56.100 -0.664 0.000 0.955 59 R CB -0.999 28.987 30.300 -0.523 0.000 0.851 59 R HN 0.622 nan 8.270 nan 0.000 0.432 60 Q N 0.411 119.910 119.800 -0.503 0.000 2.135 60 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 60 Q C 1.998 177.735 176.000 -0.439 0.000 0.981 60 Q CA 1.752 57.377 55.803 -0.297 0.000 0.856 60 Q CB -0.278 28.480 28.738 0.033 0.000 0.902 60 Q HN 0.429 nan 8.270 nan 0.000 0.425 61 L N 0.245 121.082 121.223 -0.643 0.000 2.043 61 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 61 L C 2.107 178.674 176.870 -0.506 0.000 1.075 61 L CA 1.387 55.848 54.840 -0.631 0.000 0.752 61 L CB -0.115 41.462 42.059 -0.804 0.000 0.891 61 L HN 0.334 nan 8.230 nan 0.000 0.432 62 L N -0.836 119.988 121.223 -0.664 0.000 2.095 62 L HA -0.139 4.201 4.340 -0.001 0.000 0.204 62 L C 2.351 178.940 176.870 -0.467 0.000 1.080 62 L CA 0.764 55.170 54.840 -0.724 0.000 0.759 62 L CB -0.443 41.030 42.059 -0.976 0.000 0.914 62 L HN 0.245 nan 8.230 nan 0.000 0.439 63 L N -0.426 120.535 121.223 -0.438 0.000 2.465 63 L HA -0.068 4.272 4.340 -0.001 0.000 0.224 63 L C 2.044 178.835 176.870 -0.131 0.000 1.145 63 L CA 1.280 55.956 54.840 -0.274 0.000 0.834 63 L CB -1.000 40.832 42.059 -0.379 0.000 0.944 63 L HN 0.431 nan 8.230 nan 0.000 0.451 64 T N -3.327 111.145 114.554 -0.137 0.000 3.092 64 T HA 0.448 4.797 4.350 -0.001 0.000 0.258 64 T C 0.813 175.495 174.700 -0.029 0.000 1.031 64 T CA 0.008 62.071 62.100 -0.062 0.000 0.925 64 T CB 0.101 68.930 68.868 -0.065 0.000 1.036 64 T HN 0.159 nan 8.240 nan 0.000 0.544 65 A N 2.856 125.677 122.820 0.003 0.000 2.547 65 A HA 0.393 4.713 4.320 -0.001 0.000 0.233 65 A C 0.627 178.234 177.584 0.038 0.000 1.067 65 A CA -0.170 51.902 52.037 0.059 0.000 0.763 65 A CB -0.352 18.775 19.000 0.212 0.000 1.007 65 A HN 0.763 nan 8.150 nan 0.000 0.506 66 D N 0.566 120.981 120.400 0.025 0.000 2.341 66 D HA -0.046 4.594 4.640 -0.001 0.000 0.235 66 D C 0.136 176.441 176.300 0.009 0.000 1.265 66 D CA 0.260 54.268 54.000 0.014 0.000 0.888 66 D CB 0.329 41.135 40.800 0.010 0.000 1.192 66 D HN 0.433 nan 8.370 nan 0.000 0.462 67 D N -0.296 120.108 120.400 0.006 0.000 2.384 67 D HA -0.095 4.544 4.640 -0.001 0.000 0.222 67 D C 1.727 178.024 176.300 -0.005 0.000 0.976 67 D CA 0.489 54.491 54.000 0.004 0.000 0.915 67 D CB -0.121 40.683 40.800 0.006 0.000 0.896 67 D HN 0.411 nan 8.370 nan 0.000 0.523 68 R N -0.037 120.455 120.500 -0.013 0.000 2.152 68 R HA -0.046 4.294 4.340 -0.001 0.000 0.232 68 R C 2.127 178.403 176.300 -0.041 0.000 1.117 68 R CA 0.286 56.371 56.100 -0.025 0.000 0.981 68 R CB -0.172 30.109 30.300 -0.031 0.000 0.870 68 R HN 0.039 nan 8.270 nan 0.000 0.451 69 V N 1.031 120.913 119.914 -0.052 0.000 3.129 69 V HA -0.116 4.004 4.120 -0.001 0.000 0.259 69 V C 0.954 177.037 176.094 -0.018 0.000 1.116 69 V CA 1.094 63.349 62.300 -0.075 0.000 1.127 69 V CB -0.296 31.463 31.823 -0.106 0.000 0.742 69 V HN 0.313 nan 8.190 nan 0.000 0.474 70 N N 1.666 120.364 118.700 -0.003 0.000 2.021 70 N HA -0.126 4.614 4.740 -0.001 0.000 0.198 70 N C -0.699 174.815 175.510 0.008 0.000 1.041 70 N CA 2.357 55.412 53.050 0.008 0.000 0.862 70 N CB -1.568 36.924 38.487 0.007 0.000 1.048 70 N HN 0.443 nan 8.380 nan 0.000 0.427 71 P HA 0.094 nan 4.420 nan 0.000 0.233 71 P C 0.486 177.796 177.300 0.017 0.000 1.167 71 P CA 0.821 63.925 63.100 0.008 0.000 0.770 71 P CB -0.033 31.672 31.700 0.007 0.000 0.837 72 C N -0.776 118.538 119.300 0.025 0.000 2.551 72 C HA 0.225 4.685 4.460 -0.001 0.000 0.277 72 C C 1.207 176.252 174.990 0.092 0.000 1.349 72 C CA -0.159 58.903 59.018 0.073 0.000 1.750 72 C CB -0.519 27.252 27.740 0.051 0.000 2.058 72 C HN 0.088 nan 8.230 nan 0.000 0.518 73 I N 2.130 122.727 120.570 0.045 0.000 2.359 73 I HA 0.283 4.452 4.170 -0.001 0.000 0.284 73 I C 1.217 177.322 176.117 -0.020 0.000 1.018 73 I CA 0.249 61.565 61.300 0.026 0.000 1.173 73 I CB 0.432 38.481 38.000 0.082 0.000 1.326 73 I HN 0.253 nan 8.210 nan 0.000 0.462 74 G N 4.362 113.109 108.800 -0.088 0.000 2.838 74 G HA2 0.408 4.368 3.960 -0.001 0.000 0.210 74 G HA3 0.408 4.368 3.960 -0.001 0.000 0.210 74 G C 0.584 175.449 174.900 -0.058 0.000 1.153 74 G CA 0.200 45.251 45.100 -0.082 0.000 0.778 74 G HN 0.742 nan 8.290 nan 0.000 0.539 75 G N -1.464 107.310 108.800 -0.044 0.000 2.667 75 G HA2 0.525 4.485 3.960 -0.001 0.000 0.294 75 G HA3 0.525 4.485 3.960 -0.001 0.000 0.294 75 G C -2.053 172.929 174.900 0.137 0.000 1.467 75 G CA -0.029 45.122 45.100 0.085 0.000 0.852 75 G HN 0.861 nan 8.290 nan 0.000 0.521 76 V N 1.478 121.531 119.914 0.230 0.000 2.733 76 V HA 0.740 4.860 4.120 -0.001 0.000 0.306 76 V C -0.903 175.243 176.094 0.087 0.000 1.084 76 V CA -0.966 61.412 62.300 0.130 0.000 0.905 76 V CB 1.301 33.135 31.823 0.019 0.000 1.010 76 V HN 0.756 nan 8.190 nan 0.000 0.424 77 I N 6.948 127.568 120.570 0.085 0.000 2.365 77 I HA 0.479 4.649 4.170 -0.001 0.000 0.291 77 I C -0.198 175.876 176.117 -0.070 0.000 1.004 77 I CA -0.310 60.970 61.300 -0.033 0.000 1.311 77 I CB 1.180 39.224 38.000 0.072 0.000 1.401 77 I HN 0.443 nan 8.210 nan 0.000 0.491 78 L N 5.024 126.167 121.223 -0.133 0.000 2.319 78 L HA 0.546 4.886 4.340 -0.001 0.000 0.267 78 L C -0.483 176.381 176.870 -0.010 0.000 1.011 78 L CA -0.770 54.021 54.840 -0.082 0.000 0.818 78 L CB 1.938 43.915 42.059 -0.136 0.000 1.316 78 L HN 0.412 nan 8.230 nan 0.000 0.432 79 F N -0.267 119.636 119.950 -0.078 0.000 2.370 79 F HA 0.241 4.767 4.527 -0.001 0.000 0.319 79 F C 1.473 177.288 175.800 0.025 0.000 1.129 79 F CA -0.011 57.978 58.000 -0.018 0.000 1.109 79 F CB 0.824 39.838 39.000 0.024 0.000 1.262 79 F HN 0.541 nan 8.300 nan 0.000 0.534 80 H N 1.512 120.034 119.070 -0.913 0.000 2.265 80 H HA -0.231 4.325 4.556 -0.001 0.000 0.293 80 H C 2.171 177.465 175.328 -0.056 0.000 1.089 80 H CA 2.710 58.495 56.048 -0.438 0.000 1.244 80 H CB -0.262 29.196 29.762 -0.506 0.000 1.355 80 H HN 0.801 nan 8.280 nan 0.000 0.485 81 E N -0.862 119.331 120.200 -0.012 0.000 2.035 81 E HA -0.257 4.093 4.350 -0.001 0.000 0.204 81 E C 2.048 178.746 176.600 0.163 0.000 1.025 81 E CA 2.467 58.979 56.400 0.186 0.000 0.835 81 E CB -0.296 29.630 29.700 0.376 0.000 0.764 81 E HN 0.625 nan 8.360 nan 0.000 0.457 82 T N 1.625 116.299 114.554 0.200 0.000 2.699 82 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 82 T C 1.837 176.621 174.700 0.139 0.000 1.036 82 T CA 1.374 63.603 62.100 0.214 0.000 1.147 82 T CB -0.410 68.533 68.868 0.124 0.000 0.862 82 T HN 0.195 nan 8.240 nan 0.000 0.446 83 L N 0.015 121.178 121.223 -0.099 0.000 2.349 83 L HA -0.059 4.281 4.340 -0.001 0.000 0.220 83 L C 0.896 177.423 176.870 -0.572 0.000 1.130 83 L CA 1.540 56.167 54.840 -0.354 0.000 0.791 83 L CB -0.420 41.299 42.059 -0.566 0.000 0.918 83 L HN 0.308 nan 8.230 nan 0.000 0.444 84 Y N -1.516 118.745 120.300 -0.065 0.000 2.660 84 Y HA 0.364 4.913 4.550 -0.001 0.000 0.254 84 Y C 0.818 176.667 175.900 -0.086 0.000 1.176 84 Y CA -0.641 57.408 58.100 -0.085 0.000 1.195 84 Y CB 0.001 38.379 38.460 -0.136 0.000 1.190 84 Y HN 0.198 nan 8.280 nan 0.000 0.535 85 Q N 0.746 120.541 119.800 -0.008 0.000 2.180 85 Q HA 0.505 4.845 4.340 -0.001 0.000 0.241 85 Q C -0.496 175.114 176.000 -0.651 0.000 0.970 85 Q CA -0.832 54.850 55.803 -0.203 0.000 0.919 85 Q CB 1.618 30.335 28.738 -0.035 0.000 1.222 85 Q HN 0.126 nan 8.270 nan 0.000 0.482 86 K N -0.155 119.797 120.400 -0.748 0.000 2.395 86 K HA 0.703 5.022 4.320 -0.001 0.000 0.247 86 K C -1.118 175.010 176.600 -0.786 0.000 0.973 86 K CA -0.866 54.976 56.287 -0.742 0.000 0.828 86 K CB 1.794 34.105 32.500 -0.315 0.000 1.272 86 K HN 0.608 nan 8.250 nan 0.000 0.439 87 A N 0.703 123.232 122.820 -0.484 0.000 2.296 87 A HA 0.106 4.425 4.320 -0.001 0.000 0.264 87 A C 0.473 178.009 177.584 -0.080 0.000 1.097 87 A CA -0.195 51.755 52.037 -0.144 0.000 0.811 87 A CB 0.031 19.043 19.000 0.021 0.000 1.072 87 A HN 0.819 nan 8.150 nan 0.000 0.495 88 D N 0.492 120.893 120.400 0.001 0.000 2.203 88 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 88 D C 0.841 177.142 176.300 0.003 0.000 0.997 88 D CA 1.877 55.890 54.000 0.021 0.000 0.863 88 D CB -0.094 40.742 40.800 0.059 0.000 0.928 88 D HN 0.737 nan 8.370 nan 0.000 0.458 89 D N -0.964 119.433 120.400 -0.006 0.000 2.352 89 D HA 0.116 4.756 4.640 -0.001 0.000 0.236 89 D C 1.303 177.588 176.300 -0.024 0.000 1.148 89 D CA 0.522 54.518 54.000 -0.007 0.000 0.844 89 D CB -0.063 40.737 40.800 0.000 0.000 0.933 89 D HN 0.198 nan 8.370 nan 0.000 0.507 90 G N 1.598 110.370 108.800 -0.046 0.000 2.166 90 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.260 90 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.260 90 G C 0.327 175.183 174.900 -0.073 0.000 0.986 90 G CA -0.103 44.961 45.100 -0.061 0.000 0.683 90 G HN 0.425 nan 8.290 nan 0.000 0.527 91 R N 0.938 121.393 120.500 -0.074 0.000 2.267 91 R HA 0.377 4.717 4.340 -0.001 0.000 0.319 91 R C -2.288 173.943 176.300 -0.116 0.000 1.067 91 R CA -1.779 54.284 56.100 -0.063 0.000 0.936 91 R CB 0.710 30.995 30.300 -0.024 0.000 1.006 91 R HN 0.070 nan 8.270 nan 0.000 0.452 92 P HA -0.066 nan 4.420 nan 0.000 0.265 92 P C 0.241 177.515 177.300 -0.043 0.000 1.193 92 P CA 0.083 63.109 63.100 -0.124 0.000 0.765 92 P CB 0.340 32.001 31.700 -0.065 0.000 0.823 93 F N 4.378 124.284 119.950 -0.073 0.000 2.120 93 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 93 F C -0.448 175.296 175.800 -0.095 0.000 1.095 93 F CA 1.722 59.669 58.000 -0.089 0.000 1.249 93 F CB -2.769 36.168 39.000 -0.106 0.000 0.995 93 F HN 0.420 nan 8.300 nan 0.000 0.480 94 P HA -0.202 nan 4.420 nan 0.000 0.218 94 P C 1.670 178.977 177.300 0.011 0.000 1.148 94 P CA 1.607 64.706 63.100 -0.003 0.000 0.822 94 P CB -0.167 31.495 31.700 -0.063 0.000 0.784 95 Q N -0.673 119.140 119.800 0.021 0.000 2.123 95 Q HA -0.080 4.260 4.340 -0.001 0.000 0.199 95 Q C 1.952 177.971 176.000 0.031 0.000 0.966 95 Q CA 1.032 56.846 55.803 0.018 0.000 0.845 95 Q CB -0.308 28.434 28.738 0.008 0.000 0.907 95 Q HN 0.040 nan 8.270 nan 0.000 0.439 96 V N 0.913 120.863 119.914 0.061 0.000 2.237 96 V HA -0.312 3.807 4.120 -0.001 0.000 0.245 96 V C 2.195 178.309 176.094 0.033 0.000 1.046 96 V CA 1.801 64.138 62.300 0.062 0.000 1.007 96 V CB -0.509 31.389 31.823 0.125 0.000 0.638 96 V HN 0.353 nan 8.190 nan 0.000 0.445 97 I N -0.188 120.396 120.570 0.023 0.000 2.091 97 I HA -0.347 3.823 4.170 -0.001 0.000 0.239 97 I C 2.595 178.721 176.117 0.016 0.000 1.061 97 I CA 2.276 63.579 61.300 0.005 0.000 1.317 97 I CB -0.462 37.531 38.000 -0.011 0.000 1.031 97 I HN 0.245 nan 8.210 nan 0.000 0.401 98 K N 0.728 121.138 120.400 0.017 0.000 2.044 98 K HA -0.246 4.074 4.320 -0.001 0.000 0.210 98 K C 2.266 178.877 176.600 0.018 0.000 1.049 98 K CA 2.069 58.367 56.287 0.019 0.000 0.927 98 K CB -0.185 32.324 32.500 0.015 0.000 0.713 98 K HN 0.449 nan 8.250 nan 0.000 0.443 99 S N 0.255 115.966 115.700 0.017 0.000 2.440 99 S HA -0.139 4.331 4.470 -0.001 0.000 0.238 99 S C 1.408 176.017 174.600 0.015 0.000 1.010 99 S CA 1.198 59.407 58.200 0.016 0.000 0.972 99 S CB -0.137 63.073 63.200 0.016 0.000 0.774 99 S HN 0.287 nan 8.310 nan 0.000 0.501 100 K N 0.577 120.987 120.400 0.017 0.000 2.410 100 K HA 0.349 4.669 4.320 -0.001 0.000 0.200 100 K C 1.085 177.695 176.600 0.017 0.000 1.023 100 K CA 0.347 56.644 56.287 0.017 0.000 1.149 100 K CB 0.034 32.545 32.500 0.019 0.000 0.859 100 K HN 0.510 nan 8.250 nan 0.000 0.514 101 G N 0.579 109.389 108.800 0.017 0.000 2.143 101 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.249 101 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.249 101 G C 0.284 175.195 174.900 0.019 0.000 0.981 101 G CA -0.145 44.965 45.100 0.016 0.000 0.665 101 G HN 0.479 nan 8.290 nan 0.000 0.528 102 G N -1.097 107.718 108.800 0.025 0.000 2.412 102 G HA2 0.681 4.641 3.960 -0.001 0.000 0.318 102 G HA3 0.681 4.641 3.960 -0.001 0.000 0.318 102 G C -0.131 174.803 174.900 0.057 0.000 1.146 102 G CA -0.092 45.029 45.100 0.036 0.000 0.882 102 G HN 0.859 nan 8.290 nan 0.000 0.501 103 V N 0.923 120.897 119.914 0.099 0.000 2.481 103 V HA 0.281 4.401 4.120 -0.001 0.000 0.286 103 V C 0.262 176.484 176.094 0.214 0.000 1.042 103 V CA -0.605 61.793 62.300 0.164 0.000 0.928 103 V CB 1.577 33.532 31.823 0.220 0.000 0.986 103 V HN 0.484 nan 8.190 nan 0.000 0.462 104 V N 3.889 123.843 119.914 0.068 0.000 2.432 104 V HA 0.672 4.791 4.120 -0.001 0.000 0.275 104 V C 0.783 176.577 176.094 -0.500 0.000 1.043 104 V CA -0.018 62.210 62.300 -0.121 0.000 0.925 104 V CB 1.088 32.836 31.823 -0.124 0.000 0.985 104 V HN 1.003 nan 8.190 nan 0.000 0.466 105 G N 3.565 111.808 108.800 -0.928 0.000 2.473 105 G HA2 0.745 4.705 3.960 -0.001 0.000 0.321 105 G HA3 0.745 4.705 3.960 -0.001 0.000 0.321 105 G C -1.519 172.918 174.900 -0.772 0.000 1.200 105 G CA -0.573 43.480 45.100 -1.745 0.000 0.963 105 G HN 0.627 nan 8.290 nan 0.000 0.483 106 I N -0.175 120.029 120.570 -0.610 0.000 2.534 106 I HA 0.429 4.599 4.170 -0.001 0.000 0.288 106 I C -0.221 175.730 176.117 -0.276 0.000 1.077 106 I CA -1.049 59.978 61.300 -0.454 0.000 1.051 106 I CB 2.016 39.591 38.000 -0.709 0.000 1.234 106 I HN 0.374 nan 8.210 nan 0.000 0.425 107 K N 5.994 126.292 120.400 -0.169 0.000 2.379 107 K HA 0.300 4.619 4.320 -0.001 0.000 0.284 107 K C 0.525 177.081 176.600 -0.073 0.000 1.044 107 K CA 0.137 56.394 56.287 -0.049 0.000 0.974 107 K CB 0.822 33.350 32.500 0.046 0.000 0.962 107 K HN 0.637 nan 8.250 nan 0.000 0.474 108 V N 0.147 120.071 119.914 0.018 0.000 3.605 108 V HA 0.078 4.198 4.120 -0.001 0.000 0.284 108 V C 0.213 176.314 176.094 0.012 0.000 1.386 108 V CA -0.022 62.341 62.300 0.104 0.000 1.053 108 V CB -0.415 31.592 31.823 0.308 0.000 0.857 108 V HN 0.803 nan 8.190 nan 0.000 0.436 109 D N 0.631 120.877 120.400 -0.257 0.000 2.358 109 D HA 0.241 4.881 4.640 -0.001 0.000 0.244 109 D C 0.240 176.279 176.300 -0.435 0.000 1.163 109 D CA -0.373 53.153 54.000 -0.789 0.000 0.945 109 D CB 0.904 40.807 40.800 -1.494 0.000 1.152 109 D HN 0.206 nan 8.370 nan 0.000 0.451 110 K N 0.740 120.868 120.400 -0.452 0.000 2.832 110 K HA 0.431 4.750 4.320 -0.001 0.000 0.211 110 K C 0.078 176.562 176.600 -0.194 0.000 1.112 110 K CA -0.307 55.851 56.287 -0.216 0.000 1.108 110 K CB 0.541 32.962 32.500 -0.131 0.000 0.899 110 K HN 0.739 nan 8.250 nan 0.000 0.464 111 G N 0.740 109.385 108.800 -0.257 0.000 2.781 111 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.683 111 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.683 111 G C -0.266 174.530 174.900 -0.173 0.000 1.390 111 G CA -0.549 44.443 45.100 -0.181 0.000 0.850 111 G HN 0.217 nan 8.290 nan 0.000 0.557 112 V N -1.501 118.345 119.914 -0.114 0.000 2.834 112 V HA 0.854 4.974 4.120 -0.001 0.000 0.301 112 V C 0.972 177.041 176.094 -0.041 0.000 1.066 112 V CA 0.081 62.338 62.300 -0.071 0.000 1.052 112 V CB 1.236 33.032 31.823 -0.045 0.000 1.021 112 V HN 2.144 nan 8.190 nan 0.000 0.480 113 V N 0.154 120.058 119.914 -0.017 0.000 2.876 113 V HA 0.708 4.827 4.120 -0.001 0.000 0.312 113 V C -2.639 173.459 176.094 0.007 0.000 1.085 113 V CA -2.418 59.879 62.300 -0.004 0.000 0.945 113 V CB 1.650 33.475 31.823 0.004 0.000 1.017 113 V HN 0.865 nan 8.190 nan 0.000 0.428 114 P HA 0.200 nan 4.420 nan 0.000 0.268 114 P C -0.939 176.371 177.300 0.017 0.000 1.204 114 P CA -0.086 63.021 63.100 0.012 0.000 0.768 114 P CB 1.035 32.741 31.700 0.010 0.000 0.842 115 L N 3.385 124.620 121.223 0.021 0.000 2.260 115 L HA 0.398 4.738 4.340 -0.001 0.000 0.289 115 L C 0.663 177.545 176.870 0.020 0.000 1.057 115 L CA -0.702 54.151 54.840 0.023 0.000 0.811 115 L CB 0.032 42.107 42.059 0.027 0.000 1.184 115 L HN 0.442 nan 8.230 nan 0.000 0.429 116 A N 3.311 126.142 122.820 0.018 0.000 2.498 116 A HA 0.486 4.806 4.320 -0.001 0.000 0.239 116 A C 1.278 178.871 177.584 0.014 0.000 1.068 116 A CA 0.488 52.534 52.037 0.015 0.000 0.766 116 A CB -0.247 18.761 19.000 0.014 0.000 1.003 116 A HN 1.475 nan 8.150 nan 0.000 0.497 117 G N 1.138 109.945 108.800 0.012 0.000 2.159 117 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.256 117 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.256 117 G C 0.493 175.399 174.900 0.010 0.000 0.977 117 G CA 1.303 46.407 45.100 0.008 0.000 0.652 117 G HN 2.200 nan 8.290 nan 0.000 0.531 118 T N -2.573 111.991 114.554 0.017 0.000 2.927 118 T HA 0.617 4.967 4.350 -0.001 0.000 0.286 118 T C -0.003 174.715 174.700 0.031 0.000 1.040 118 T CA -0.181 61.934 62.100 0.025 0.000 1.010 118 T CB 1.930 70.816 68.868 0.030 0.000 1.177 118 T HN 0.271 nan 8.240 nan 0.000 0.546 119 N N 0.167 118.895 118.700 0.046 0.000 3.034 119 N HA 0.330 5.069 4.740 -0.001 0.000 0.265 119 N C 1.253 176.791 175.510 0.046 0.000 1.166 119 N CA 0.574 53.657 53.050 0.055 0.000 1.081 119 N CB -0.949 37.594 38.487 0.092 0.000 1.378 119 N HN 1.217 nan 8.380 nan 0.000 0.520 120 G N 1.196 110.016 108.800 0.034 0.000 2.168 120 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 120 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 120 G C -0.046 174.871 174.900 0.028 0.000 0.997 120 G CA 0.308 45.425 45.100 0.028 0.000 0.708 120 G HN 0.593 nan 8.290 nan 0.000 0.520 121 E N 0.041 120.259 120.200 0.030 0.000 2.314 121 E HA 0.622 4.972 4.350 -0.001 0.000 0.262 121 E C 0.783 177.398 176.600 0.025 0.000 1.093 121 E CA 0.271 56.689 56.400 0.030 0.000 0.908 121 E CB 1.054 30.775 29.700 0.035 0.000 1.091 121 E HN 0.491 nan 8.360 nan 0.000 0.425 122 T N -2.059 112.510 114.554 0.025 0.000 2.696 122 T HA 0.580 4.930 4.350 -0.001 0.000 0.291 122 T C -0.353 174.366 174.700 0.032 0.000 1.095 122 T CA -0.751 61.362 62.100 0.023 0.000 1.026 122 T CB 1.981 70.857 68.868 0.013 0.000 1.390 122 T HN 0.418 nan 8.240 nan 0.000 0.513 123 T N -0.187 114.389 114.554 0.036 0.000 2.754 123 T HA 0.752 5.102 4.350 -0.001 0.000 0.296 123 T C -1.226 173.506 174.700 0.054 0.000 1.205 123 T CA -0.012 62.125 62.100 0.062 0.000 1.009 123 T CB 1.583 70.495 68.868 0.073 0.000 1.368 123 T HN 1.341 nan 8.240 nan 0.000 0.509 124 T N 0.357 114.975 114.554 0.106 0.000 2.907 124 T HA 0.737 5.087 4.350 -0.001 0.000 0.292 124 T C -0.675 174.076 174.700 0.085 0.000 1.043 124 T CA -0.628 61.473 62.100 0.002 0.000 1.003 124 T CB 1.755 70.508 68.868 -0.191 0.000 1.084 124 T HN 0.816 nan 8.240 nan 0.000 0.483 125 Q N 1.251 121.000 119.800 -0.084 0.000 2.252 125 Q HA 0.778 5.118 4.340 -0.001 0.000 0.256 125 Q C 0.672 176.557 176.000 -0.193 0.000 1.020 125 Q CA -0.940 54.867 55.803 0.007 0.000 0.913 125 Q CB 1.356 30.096 28.738 0.004 0.000 1.286 125 Q HN 1.297 nan 8.270 nan 0.000 0.480 126 G N -0.662 108.179 108.800 0.069 0.000 2.321 126 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.174 126 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.174 126 G C 0.337 175.467 174.900 0.383 0.000 1.008 126 G CA -0.080 45.061 45.100 0.069 0.000 0.739 126 G HN 0.468 nan 8.290 nan 0.000 0.502 127 L N 0.643 122.122 121.223 0.426 0.000 2.313 127 L HA 0.168 4.508 4.340 -0.001 0.000 0.214 127 L C 0.486 177.461 176.870 0.175 0.000 1.119 127 L CA 0.354 55.375 54.840 0.302 0.000 0.809 127 L CB -0.217 41.967 42.059 0.208 0.000 0.933 127 L HN 0.072 nan 8.230 nan 0.000 0.449 128 D N 1.203 121.685 120.400 0.136 0.000 2.412 128 D HA 0.199 4.839 4.640 -0.001 0.000 0.257 128 D C 1.209 177.551 176.300 0.071 0.000 1.217 128 D CA 1.060 55.111 54.000 0.084 0.000 0.897 128 D CB 0.798 41.635 40.800 0.061 0.000 1.132 128 D HN 0.283 nan 8.370 nan 0.000 0.493 129 G N 2.216 111.049 108.800 0.055 0.000 2.187 129 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.261 129 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.261 129 G C 1.002 175.934 174.900 0.054 0.000 1.000 129 G CA 0.526 45.648 45.100 0.037 0.000 0.718 129 G HN 0.513 nan 8.290 nan 0.000 0.519 130 L N 0.860 122.142 121.223 0.098 0.000 2.083 130 L HA 0.121 4.461 4.340 -0.001 0.000 0.209 130 L C 2.723 179.659 176.870 0.109 0.000 1.083 130 L CA 2.969 57.895 54.840 0.144 0.000 0.752 130 L CB -0.779 41.406 42.059 0.211 0.000 0.899 130 L HN 0.373 nan 8.230 nan 0.000 0.433 131 S N -0.429 115.315 115.700 0.073 0.000 2.354 131 S HA -0.206 4.264 4.470 -0.001 0.000 0.219 131 S C 1.890 176.509 174.600 0.031 0.000 1.035 131 S CA 1.592 59.822 58.200 0.050 0.000 1.037 131 S CB -0.386 62.834 63.200 0.033 0.000 0.956 131 S HN 0.689 nan 8.310 nan 0.000 0.428 132 E N 1.216 121.422 120.200 0.010 0.000 2.160 132 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 132 E C 2.188 178.753 176.600 -0.058 0.000 0.991 132 E CA 0.834 57.223 56.400 -0.019 0.000 0.810 132 E CB -0.520 29.165 29.700 -0.026 0.000 0.742 132 E HN 0.542 nan 8.360 nan 0.000 0.466 133 R N 0.198 120.662 120.500 -0.060 0.000 2.075 133 R HA -0.021 4.319 4.340 -0.001 0.000 0.232 133 R C 2.543 178.748 176.300 -0.159 0.000 1.126 133 R CA 1.513 57.501 56.100 -0.186 0.000 0.963 133 R CB -0.433 29.834 30.300 -0.055 0.000 0.858 133 R HN 0.195 nan 8.270 nan 0.000 0.435 134 C N -0.119 119.230 119.300 0.082 0.000 2.440 134 C HA -0.015 4.445 4.460 -0.001 0.000 0.278 134 C C 2.851 177.905 174.990 0.107 0.000 1.295 134 C CA 0.684 59.815 59.018 0.190 0.000 1.738 134 C CB -0.794 27.042 27.740 0.160 0.000 1.987 134 C HN 0.591 nan 8.230 nan 0.000 0.492 135 A N -0.272 122.571 122.820 0.038 0.000 1.933 135 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 135 A C 2.065 179.658 177.584 0.015 0.000 1.175 135 A CA 2.056 54.109 52.037 0.026 0.000 0.628 135 A CB -0.552 18.452 19.000 0.007 0.000 0.814 135 A HN 0.577 nan 8.150 nan 0.000 0.444 136 Q N -1.108 118.666 119.800 -0.043 0.000 2.020 136 Q HA -0.128 4.212 4.340 -0.001 0.000 0.198 136 Q C 1.760 177.781 176.000 0.036 0.000 0.974 136 Q CA 1.860 57.631 55.803 -0.054 0.000 0.829 136 Q CB -0.621 28.014 28.738 -0.172 0.000 0.894 136 Q HN 0.648 nan 8.270 nan 0.000 0.433 137 Y N 0.621 120.975 120.300 0.090 0.000 2.193 137 Y HA -0.201 4.349 4.550 -0.001 0.000 0.285 137 Y C 2.211 178.117 175.900 0.010 0.000 1.166 137 Y CA 1.628 59.759 58.100 0.052 0.000 1.181 137 Y CB -0.647 37.837 38.460 0.040 0.000 0.976 137 Y HN 0.137 nan 8.280 nan 0.000 0.520 138 K N 0.853 121.360 120.400 0.178 0.000 2.057 138 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 138 K C 1.912 178.555 176.600 0.072 0.000 1.049 138 K CA 1.626 57.973 56.287 0.101 0.000 0.931 138 K CB -0.227 32.322 32.500 0.082 0.000 0.714 138 K HN 0.153 nan 8.250 nan 0.000 0.440 139 K N 0.010 120.452 120.400 0.070 0.000 2.148 139 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 139 K C 0.438 177.073 176.600 0.057 0.000 1.050 139 K CA 1.410 57.729 56.287 0.054 0.000 0.942 139 K CB 0.035 32.563 32.500 0.047 0.000 0.724 139 K HN 0.194 nan 8.250 nan 0.000 0.446 140 D N -0.742 119.706 120.400 0.079 0.000 2.325 140 D HA 0.083 4.723 4.640 -0.001 0.000 0.234 140 D C 0.749 177.040 176.300 -0.014 0.000 1.122 140 D CA 0.485 54.517 54.000 0.053 0.000 0.850 140 D CB 0.709 41.571 40.800 0.104 0.000 0.921 140 D HN 0.400 nan 8.370 nan 0.000 0.513 141 G N -0.090 108.712 108.800 0.003 0.000 2.176 141 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.232 141 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.232 141 G C 0.503 175.379 174.900 -0.039 0.000 0.986 141 G CA -0.038 45.050 45.100 -0.020 0.000 0.643 141 G HN 0.592 nan 8.290 nan 0.000 0.522 142 A N -0.065 122.732 122.820 -0.039 0.000 2.327 142 A HA 0.680 5.000 4.320 -0.001 0.000 0.283 142 A C 0.685 178.251 177.584 -0.029 0.000 1.127 142 A CA 0.440 52.419 52.037 -0.097 0.000 0.810 142 A CB 0.636 19.552 19.000 -0.139 0.000 1.066 142 A HN 0.101 nan 8.150 nan 0.000 0.492 143 D N -0.141 120.241 120.400 -0.030 0.000 2.498 143 D HA 0.212 4.852 4.640 -0.001 0.000 0.223 143 D C -0.518 175.893 176.300 0.184 0.000 1.125 143 D CA 0.819 54.872 54.000 0.088 0.000 0.835 143 D CB 0.498 41.378 40.800 0.133 0.000 1.086 143 D HN 0.531 nan 8.370 nan 0.000 0.510 144 F N 0.052 120.008 119.950 0.010 0.000 2.645 144 F HA 0.789 5.316 4.527 -0.000 0.000 0.310 144 F C -1.430 174.389 175.800 0.032 0.000 1.102 144 F CA -1.497 56.513 58.000 0.016 0.000 0.952 144 F CB 1.150 40.149 39.000 -0.001 0.000 1.326 144 F HN -0.187 nan 8.300 nan 0.000 0.456 145 A N 1.225 124.198 122.820 0.255 0.000 2.387 145 A HA 1.007 5.327 4.320 -0.001 0.000 0.303 145 A C -1.378 176.427 177.584 0.368 0.000 1.145 145 A CA -0.590 51.563 52.037 0.193 0.000 0.801 145 A CB 1.231 20.410 19.000 0.298 0.000 1.342 145 A HN 1.858 nan 8.150 nan 0.000 0.440 146 A N 0.148 123.122 122.820 0.257 0.000 2.393 146 A HA 0.709 5.028 4.320 -0.001 0.000 0.306 146 A C -1.438 176.209 177.584 0.105 0.000 1.050 146 A CA -0.277 51.893 52.037 0.223 0.000 0.724 146 A CB 1.075 20.160 19.000 0.142 0.000 1.248 146 A HN 1.446 nan 8.150 nan 0.000 0.424 147 W N 4.081 125.217 121.300 -0.273 0.000 2.934 147 W HA 0.458 5.118 4.660 -0.000 0.000 0.333 147 W C -1.290 175.057 176.519 -0.287 0.000 1.035 147 W CA -0.467 56.568 57.345 -0.518 0.000 1.256 147 W CB 1.236 29.803 29.460 -1.488 0.000 1.306 147 W HN 0.850 nan 8.180 nan 0.000 0.430 148 R N 5.009 125.427 120.500 -0.136 0.000 2.294 148 R HA 0.632 4.971 4.340 -0.001 0.000 0.319 148 R C -1.202 175.085 176.300 -0.021 0.000 0.984 148 R CA 0.050 56.133 56.100 -0.028 0.000 0.861 148 R CB 0.971 31.239 30.300 -0.052 0.000 1.104 148 R HN 0.421 nan 8.270 nan 0.000 0.451 149 C N 4.346 123.699 119.300 0.088 0.000 2.382 149 C HA 0.553 5.012 4.460 -0.001 0.000 0.327 149 C C -0.521 174.494 174.990 0.041 0.000 1.250 149 C CA -0.574 58.499 59.018 0.090 0.000 1.707 149 C CB 1.491 29.314 27.740 0.138 0.000 2.272 149 C HN 0.577 nan 8.230 nan 0.000 0.506 150 V N 5.331 125.261 119.914 0.026 0.000 2.459 150 V HA 0.604 4.724 4.120 -0.001 0.000 0.295 150 V C -0.566 175.541 176.094 0.022 0.000 1.029 150 V CA -0.459 61.852 62.300 0.019 0.000 0.874 150 V CB 1.425 33.253 31.823 0.008 0.000 0.985 150 V HN 0.551 nan 8.190 nan 0.000 0.438 151 L N 4.567 125.803 121.223 0.020 0.000 2.354 151 L HA 0.755 5.095 4.340 -0.001 0.000 0.264 151 L C -0.334 176.547 176.870 0.019 0.000 1.008 151 L CA -0.682 54.170 54.840 0.020 0.000 0.819 151 L CB 2.173 44.241 42.059 0.015 0.000 1.339 151 L HN 0.868 nan 8.230 nan 0.000 0.420 152 K N 1.400 121.814 120.400 0.023 0.000 2.502 152 K HA 0.695 5.015 4.320 -0.001 0.000 0.257 152 K C -1.428 175.192 176.600 0.034 0.000 0.938 152 K CA -0.663 55.643 56.287 0.031 0.000 0.819 152 K CB 2.000 34.521 32.500 0.035 0.000 1.333 152 K HN 0.415 nan 8.250 nan 0.000 0.434 153 I N 2.252 122.852 120.570 0.050 0.000 2.342 153 I HA 0.477 4.647 4.170 -0.001 0.000 0.291 153 I C 0.391 176.563 176.117 0.091 0.000 1.010 153 I CA -0.064 61.263 61.300 0.044 0.000 1.308 153 I CB 1.326 39.290 38.000 -0.060 0.000 1.400 153 I HN 0.976 nan 8.210 nan 0.000 0.488 154 G N 3.929 112.755 108.800 0.044 0.000 2.634 154 G HA2 0.306 4.265 3.960 -0.001 0.000 0.309 154 G HA3 0.306 4.265 3.960 -0.001 0.000 0.309 154 G C 0.098 174.964 174.900 -0.056 0.000 1.299 154 G CA -0.292 44.817 45.100 0.015 0.000 0.798 154 G HN 0.509 nan 8.290 nan 0.000 0.490 155 E N 0.292 120.406 120.200 -0.143 0.000 2.055 155 E HA -0.192 4.158 4.350 -0.001 0.000 0.209 155 E C 1.061 177.371 176.600 -0.483 0.000 1.036 155 E CA 2.504 58.673 56.400 -0.384 0.000 0.849 155 E CB -0.617 28.733 29.700 -0.582 0.000 0.767 155 E HN 0.662 nan 8.360 nan 0.000 0.461 156 H N -0.616 118.469 119.070 0.025 0.000 2.475 156 H HA 0.467 5.023 4.556 -0.001 0.000 0.276 156 H C -0.644 174.700 175.328 0.028 0.000 1.126 156 H CA 0.155 56.218 56.048 0.025 0.000 1.023 156 H CB 0.346 30.120 29.762 0.021 0.000 1.669 156 H HN 0.282 nan 8.280 nan 0.000 0.573 157 T N -2.065 112.536 114.554 0.079 0.000 2.900 157 T HA 0.442 4.791 4.350 -0.001 0.000 0.295 157 T C -3.156 171.571 174.700 0.044 0.000 1.044 157 T CA -2.756 59.384 62.100 0.066 0.000 0.995 157 T CB 2.752 71.655 68.868 0.058 0.000 1.072 157 T HN -0.209 nan 8.240 nan 0.000 0.473 158 P HA 0.258 nan 4.420 nan 0.000 0.276 158 P C 0.178 177.511 177.300 0.054 0.000 1.235 158 P CA -0.274 62.852 63.100 0.043 0.000 0.772 158 P CB 0.572 32.289 31.700 0.028 0.000 0.871 159 S N 2.284 118.018 115.700 0.057 0.000 2.614 159 S HA 0.385 4.854 4.470 -0.001 0.000 0.265 159 S C 1.537 176.163 174.600 0.044 0.000 1.303 159 S CA 0.020 58.256 58.200 0.059 0.000 1.000 159 S CB 0.561 63.794 63.200 0.055 0.000 0.935 159 S HN 0.432 nan 8.310 nan 0.000 0.551 160 A N 1.206 124.050 122.820 0.041 0.000 1.978 160 A HA -0.017 4.302 4.320 -0.001 0.000 0.220 160 A C 2.061 179.662 177.584 0.027 0.000 1.170 160 A CA 1.325 53.381 52.037 0.032 0.000 0.636 160 A CB -0.945 18.073 19.000 0.030 0.000 0.810 160 A HN 0.873 nan 8.150 nan 0.000 0.448 161 L N -0.850 120.389 121.223 0.028 0.000 2.005 161 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 161 L C 2.940 179.826 176.870 0.028 0.000 1.072 161 L CA 1.616 56.472 54.840 0.026 0.000 0.744 161 L CB -0.713 41.361 42.059 0.025 0.000 0.895 161 L HN 0.439 nan 8.230 nan 0.000 0.433 162 A N 0.469 123.307 122.820 0.030 0.000 1.873 162 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 162 A C 2.085 179.684 177.584 0.026 0.000 1.193 162 A CA 2.145 54.200 52.037 0.031 0.000 0.629 162 A CB -0.846 18.174 19.000 0.033 0.000 0.826 162 A HN 0.496 nan 8.150 nan 0.000 0.447 163 I N -0.886 119.697 120.570 0.021 0.000 2.179 163 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 163 I C 2.767 178.889 176.117 0.008 0.000 1.088 163 I CA 1.907 63.214 61.300 0.012 0.000 1.357 163 I CB -0.275 37.731 38.000 0.009 0.000 1.051 163 I HN 0.517 nan 8.210 nan 0.000 0.409 164 M N 0.622 120.231 119.600 0.014 0.000 2.099 164 M HA -0.234 4.246 4.480 -0.001 0.000 0.262 164 M C 2.251 178.563 176.300 0.019 0.000 1.067 164 M CA 2.062 57.371 55.300 0.016 0.000 1.124 164 M CB -0.154 32.459 32.600 0.020 0.000 1.353 164 M HN 0.137 nan 8.290 nan 0.000 0.410 165 E N 0.805 121.020 120.200 0.025 0.000 2.047 165 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 165 E C 1.416 178.033 176.600 0.029 0.000 0.987 165 E CA 2.285 58.703 56.400 0.031 0.000 0.799 165 E CB -0.650 29.073 29.700 0.039 0.000 0.752 165 E HN 0.671 nan 8.360 nan 0.000 0.449 166 N N -0.324 118.395 118.700 0.031 0.000 2.166 166 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 166 N C 1.695 177.202 175.510 -0.004 0.000 1.019 166 N CA 0.902 53.975 53.050 0.038 0.000 0.856 166 N CB -0.171 38.340 38.487 0.040 0.000 0.993 166 N HN 0.307 nan 8.380 nan 0.000 0.426 167 A N 1.124 123.929 122.820 -0.024 0.000 1.930 167 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 167 A C 1.977 179.502 177.584 -0.098 0.000 1.175 167 A CA 1.373 53.371 52.037 -0.065 0.000 0.627 167 A CB -0.559 18.413 19.000 -0.048 0.000 0.815 167 A HN 0.264 nan 8.150 nan 0.000 0.443 168 N N -0.455 118.209 118.700 -0.060 0.000 2.188 168 N HA -0.106 4.634 4.740 -0.001 0.000 0.184 168 N C 1.496 176.886 175.510 -0.200 0.000 1.018 168 N CA 1.421 54.422 53.050 -0.083 0.000 0.858 168 N CB -0.238 38.268 38.487 0.032 0.000 0.989 168 N HN 0.121 nan 8.380 nan 0.000 0.426 169 V N 0.392 120.233 119.914 -0.122 0.000 2.427 169 V HA -0.076 4.044 4.120 -0.001 0.000 0.248 169 V C 2.039 177.907 176.094 -0.376 0.000 1.051 169 V CA 1.163 63.365 62.300 -0.162 0.000 1.048 169 V CB -0.330 31.514 31.823 0.035 0.000 0.666 169 V HN 0.360 nan 8.190 nan 0.000 0.456 170 L N -0.256 120.787 121.223 -0.301 0.000 2.131 170 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 170 L C 2.625 179.324 176.870 -0.286 0.000 1.092 170 L CA 1.485 56.140 54.840 -0.308 0.000 0.759 170 L CB -0.638 41.323 42.059 -0.163 0.000 0.903 170 L HN 0.422 nan 8.230 nan 0.000 0.435 171 A N -0.587 122.004 122.820 -0.381 0.000 1.929 171 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 171 A C 2.349 179.613 177.584 -0.533 0.000 1.176 171 A CA 0.809 52.554 52.037 -0.486 0.000 0.628 171 A CB -0.258 18.326 19.000 -0.693 0.000 0.816 171 A HN 0.191 nan 8.150 nan 0.000 0.444 172 R N -1.126 119.046 120.500 -0.547 0.000 2.073 172 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 172 R C 2.105 178.249 176.300 -0.261 0.000 1.134 172 R CA 1.838 57.748 56.100 -0.316 0.000 0.952 172 R CB -1.208 28.967 30.300 -0.208 0.000 0.850 172 R HN 0.773 nan 8.270 nan 0.000 0.433 173 Y N 1.061 121.034 120.300 -0.546 0.000 2.128 173 Y HA -0.195 4.354 4.550 -0.001 0.000 0.284 173 Y C 2.168 177.887 175.900 -0.301 0.000 1.154 173 Y CA 1.487 59.239 58.100 -0.580 0.000 1.149 173 Y CB -0.703 37.005 38.460 -1.254 0.000 0.976 173 Y HN 0.041 nan 8.280 nan 0.000 0.505 174 A N -0.258 122.080 122.820 -0.804 0.000 1.908 174 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 174 A C 2.550 179.918 177.584 -0.360 0.000 1.181 174 A CA 2.102 53.709 52.037 -0.716 0.000 0.627 174 A CB -1.533 17.208 19.000 -0.432 0.000 0.818 174 A HN 0.586 nan 8.150 nan 0.000 0.445 175 S N -0.384 115.178 115.700 -0.231 0.000 2.348 175 S HA -0.142 4.328 4.470 -0.001 0.000 0.221 175 S C 1.900 176.454 174.600 -0.077 0.000 1.033 175 S CA 1.573 59.720 58.200 -0.089 0.000 1.010 175 S CB -0.516 62.681 63.200 -0.006 0.000 0.891 175 S HN 0.487 nan 8.310 nan 0.000 0.442 176 I N 0.829 121.345 120.570 -0.091 0.000 2.286 176 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 176 I C 2.588 178.681 176.117 -0.040 0.000 1.115 176 I CA 0.770 62.047 61.300 -0.038 0.000 1.392 176 I CB -0.526 37.473 38.000 -0.001 0.000 1.065 176 I HN 0.421 nan 8.210 nan 0.000 0.418 177 C N 0.461 119.692 119.300 -0.113 0.000 2.413 177 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 177 C C 2.848 177.815 174.990 -0.039 0.000 1.228 177 C CA 0.971 59.939 59.018 -0.084 0.000 1.731 177 C CB -1.080 26.522 27.740 -0.230 0.000 2.042 177 C HN 0.514 nan 8.230 nan 0.000 0.468 178 Q N -0.230 119.536 119.800 -0.057 0.000 2.297 178 Q HA -0.205 4.134 4.340 -0.001 0.000 0.208 178 Q C 2.145 178.148 176.000 0.005 0.000 0.981 178 Q CA 1.004 56.804 55.803 -0.004 0.000 0.876 178 Q CB -0.286 28.461 28.738 0.015 0.000 0.921 178 Q HN 0.673 nan 8.270 nan 0.000 0.446 179 Q N 0.199 119.998 119.800 -0.003 0.000 2.297 179 Q HA 0.005 4.344 4.340 -0.001 0.000 0.204 179 Q C 0.683 176.690 176.000 0.011 0.000 0.962 179 Q CA 0.770 56.574 55.803 0.003 0.000 0.879 179 Q CB 0.196 28.935 28.738 0.002 0.000 0.947 179 Q HN 0.439 nan 8.270 nan 0.000 0.462 180 N N -0.538 118.174 118.700 0.021 0.000 2.328 180 N HA 0.124 4.864 4.740 -0.001 0.000 0.247 180 N C 0.261 175.796 175.510 0.042 0.000 1.165 180 N CA 0.479 53.549 53.050 0.033 0.000 0.873 180 N CB 1.249 39.765 38.487 0.048 0.000 1.125 180 N HN 0.213 nan 8.380 nan 0.000 0.513 181 G N 1.294 110.116 108.800 0.036 0.000 2.187 181 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.261 181 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.261 181 G C 0.046 174.984 174.900 0.063 0.000 1.000 181 G CA 0.039 45.167 45.100 0.046 0.000 0.718 181 G HN 0.316 nan 8.290 nan 0.000 0.519 182 I N 0.886 121.493 120.570 0.061 0.000 2.336 182 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 182 I C 0.786 176.945 176.117 0.071 0.000 0.991 182 I CA -0.856 60.491 61.300 0.080 0.000 1.227 182 I CB 1.619 39.670 38.000 0.086 0.000 1.366 182 I HN -0.163 nan 8.210 nan 0.000 0.466 183 V N 9.590 129.574 119.914 0.116 0.000 2.415 183 V HA 0.131 4.251 4.120 -0.001 0.000 0.267 183 V C -1.864 174.286 176.094 0.092 0.000 1.042 183 V CA -1.109 61.245 62.300 0.090 0.000 1.000 183 V CB 0.655 32.533 31.823 0.092 0.000 1.015 183 V HN 0.569 nan 8.190 nan 0.000 0.478 184 P HA 0.349 nan 4.420 nan 0.000 0.285 184 P C -0.636 176.678 177.300 0.023 0.000 1.259 184 P CA -0.228 62.816 63.100 -0.093 0.000 0.794 184 P CB 1.190 32.593 31.700 -0.496 0.000 0.940 185 I N 3.539 124.234 120.570 0.209 0.000 2.330 185 I HA 0.166 4.335 4.170 -0.001 0.000 0.286 185 I C 0.165 176.415 176.117 0.221 0.000 1.025 185 I CA -1.103 60.282 61.300 0.141 0.000 1.197 185 I CB 1.645 39.726 38.000 0.136 0.000 1.358 185 I HN -0.005 nan 8.210 nan 0.000 0.467 186 V N 6.418 126.389 119.914 0.096 0.000 2.439 186 V HA 0.063 4.183 4.120 -0.001 0.000 0.271 186 V C 0.542 176.654 176.094 0.030 0.000 1.040 186 V CA -0.107 62.239 62.300 0.078 0.000 1.002 186 V CB 0.801 32.568 31.823 -0.092 0.000 1.000 186 V HN 0.736 nan 8.190 nan 0.000 0.477 187 E N 8.087 128.331 120.200 0.072 0.000 2.489 187 E HA 0.338 4.687 4.350 -0.001 0.000 0.232 187 E C -2.567 174.059 176.600 0.044 0.000 0.990 187 E CA -1.909 54.521 56.400 0.048 0.000 0.768 187 E CB 1.578 31.323 29.700 0.074 0.000 1.270 187 E HN 0.483 nan 8.360 nan 0.000 0.423 188 P HA 0.164 nan 4.420 nan 0.000 0.213 188 P C -0.716 176.592 177.300 0.013 0.000 1.861 188 P CA -0.326 62.777 63.100 0.005 0.000 1.076 188 P CB 0.039 31.719 31.700 -0.033 0.000 1.867 189 E N 2.791 123.007 120.200 0.028 0.000 2.376 189 E HA 0.175 4.524 4.350 -0.001 0.000 0.266 189 E C -0.725 175.888 176.600 0.022 0.000 1.009 189 E CA -0.311 56.108 56.400 0.032 0.000 0.902 189 E CB 0.336 30.058 29.700 0.038 0.000 0.972 189 E HN 0.313 nan 8.360 nan 0.000 0.439 190 I N 5.718 126.300 120.570 0.019 0.000 2.359 190 I HA 0.114 4.284 4.170 -0.001 0.000 0.284 190 I C -0.532 175.589 176.117 0.007 0.000 1.018 190 I CA -1.115 60.189 61.300 0.007 0.000 1.173 190 I CB 0.839 38.834 38.000 -0.009 0.000 1.326 190 I HN 0.536 nan 8.210 nan 0.000 0.462 191 L N 9.866 131.095 121.223 0.010 0.000 2.573 191 L HA -0.027 4.313 4.340 -0.001 0.000 0.290 191 L C -1.216 175.643 176.870 -0.020 0.000 1.247 191 L CA -0.514 54.323 54.840 -0.004 0.000 0.876 191 L CB -0.274 41.789 42.059 0.007 0.000 1.123 191 L HN 0.438 nan 8.230 nan 0.000 0.505 192 P HA 0.040 nan 4.420 nan 0.000 0.257 192 P C -0.318 176.746 177.300 -0.392 0.000 1.281 192 P CA -0.125 62.816 63.100 -0.264 0.000 0.826 192 P CB 0.262 31.647 31.700 -0.524 0.000 1.237 193 D N 1.009 121.284 120.400 -0.209 0.000 2.414 193 D HA 0.364 5.004 4.640 -0.001 0.000 0.242 193 D C 1.229 177.454 176.300 -0.125 0.000 1.129 193 D CA 1.360 55.289 54.000 -0.118 0.000 0.885 193 D CB 0.921 41.712 40.800 -0.014 0.000 1.198 193 D HN 0.160 nan 8.370 nan 0.000 0.437 194 G N 1.851 110.554 108.800 -0.162 0.000 2.371 194 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.663 194 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.663 194 G C -0.435 174.270 174.900 -0.325 0.000 1.311 194 G CA -0.186 44.782 45.100 -0.219 0.000 0.985 194 G HN 0.505 nan 8.290 nan 0.000 0.566 195 D N -0.947 119.314 120.400 -0.232 0.000 2.462 195 D HA 0.101 4.741 4.640 -0.001 0.000 0.221 195 D C 0.978 177.209 176.300 -0.114 0.000 1.173 195 D CA 0.286 54.193 54.000 -0.154 0.000 0.831 195 D CB -0.765 40.000 40.800 -0.058 0.000 1.001 195 D HN 0.918 nan 8.370 nan 0.000 0.499 196 H N -0.207 118.869 119.070 0.009 0.000 2.730 196 H HA 0.301 4.857 4.556 -0.000 0.000 0.376 196 H C -0.272 175.072 175.328 0.027 0.000 1.299 196 H CA -0.258 55.794 56.048 0.007 0.000 1.447 196 H CB 0.708 30.464 29.762 -0.010 0.000 1.493 196 H HN 0.050 nan 8.280 nan 0.000 0.619 197 D N 0.233 120.785 120.400 0.254 0.000 2.549 197 D HA 0.052 4.692 4.640 -0.001 0.000 0.270 197 D C 1.474 177.807 176.300 0.056 0.000 1.181 197 D CA -0.950 53.169 54.000 0.199 0.000 1.070 197 D CB 0.727 41.666 40.800 0.231 0.000 1.154 197 D HN 0.504 nan 8.370 nan 0.000 0.602 198 L N -0.573 120.517 121.223 -0.223 0.000 2.012 198 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 198 L C 2.082 178.864 176.870 -0.146 0.000 1.073 198 L CA 1.773 56.385 54.840 -0.381 0.000 0.748 198 L CB -0.332 41.214 42.059 -0.854 0.000 0.891 198 L HN 0.383 nan 8.230 nan 0.000 0.431 199 K N -0.523 119.844 120.400 -0.056 0.000 2.032 199 K HA -0.249 4.070 4.320 -0.001 0.000 0.209 199 K C 2.040 178.645 176.600 0.009 0.000 1.048 199 K CA 1.529 57.816 56.287 -0.000 0.000 0.927 199 K CB -0.324 32.191 32.500 0.026 0.000 0.712 199 K HN 0.055 nan 8.250 nan 0.000 0.441 200 R N 0.992 121.482 120.500 -0.017 0.000 2.091 200 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 200 R C 2.291 178.542 176.300 -0.081 0.000 1.136 200 R CA 1.775 57.847 56.100 -0.047 0.000 0.959 200 R CB -1.156 29.108 30.300 -0.060 0.000 0.856 200 R HN 0.432 nan 8.270 nan 0.000 0.437 201 C N 0.184 119.384 119.300 -0.167 0.000 2.432 201 C HA -0.075 4.384 4.460 -0.001 0.000 0.277 201 C C 2.684 177.635 174.990 -0.064 0.000 1.249 201 C CA 1.409 60.313 59.018 -0.190 0.000 1.725 201 C CB -0.974 26.666 27.740 -0.166 0.000 2.028 201 C HN 0.695 nan 8.230 nan 0.000 0.477 202 Q N -1.527 118.257 119.800 -0.027 0.000 2.135 202 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 202 Q C 2.048 178.072 176.000 0.039 0.000 0.981 202 Q CA 2.242 58.049 55.803 0.007 0.000 0.856 202 Q CB -0.470 28.277 28.738 0.015 0.000 0.902 202 Q HN 0.873 nan 8.270 nan 0.000 0.425 203 Y N 0.085 120.354 120.300 -0.050 0.000 2.114 203 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 203 Y C 2.056 177.934 175.900 -0.037 0.000 1.143 203 Y CA 1.806 59.885 58.100 -0.035 0.000 1.135 203 Y CB -0.305 38.134 38.460 -0.035 0.000 0.980 203 Y HN -0.055 nan 8.280 nan 0.000 0.499 204 V N -0.526 119.446 119.914 0.097 0.000 2.343 204 V HA -0.330 3.790 4.120 -0.001 0.000 0.247 204 V C 2.235 178.295 176.094 -0.057 0.000 1.051 204 V CA 2.387 64.692 62.300 0.007 0.000 1.036 204 V CB -1.156 30.665 31.823 -0.002 0.000 0.654 204 V HN 0.491 nan 8.190 nan 0.000 0.451 205 T N -0.568 113.958 114.554 -0.047 0.000 2.746 205 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 205 T C 1.850 176.520 174.700 -0.050 0.000 1.039 205 T CA 1.766 63.844 62.100 -0.036 0.000 1.142 205 T CB -0.212 68.647 68.868 -0.015 0.000 0.866 205 T HN 0.564 nan 8.240 nan 0.000 0.444 206 E N 0.419 120.569 120.200 -0.083 0.000 2.051 206 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 206 E C 2.403 178.926 176.600 -0.128 0.000 0.991 206 E CA 0.823 57.163 56.400 -0.101 0.000 0.799 206 E CB 0.097 29.714 29.700 -0.138 0.000 0.748 206 E HN 0.171 nan 8.360 nan 0.000 0.449 207 K N 0.270 120.546 120.400 -0.207 0.000 2.025 207 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 207 K C 2.205 178.756 176.600 -0.082 0.000 1.049 207 K CA 0.679 56.859 56.287 -0.177 0.000 0.933 207 K CB -0.707 31.651 32.500 -0.236 0.000 0.714 207 K HN 0.066 nan 8.250 nan 0.000 0.438 208 V N 1.563 121.439 119.914 -0.063 0.000 2.295 208 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 208 V C 2.372 178.453 176.094 -0.021 0.000 1.049 208 V CA 1.296 63.575 62.300 -0.034 0.000 1.024 208 V CB -0.392 31.415 31.823 -0.027 0.000 0.648 208 V HN 0.097 nan 8.190 nan 0.000 0.447 209 L N 0.321 121.542 121.223 -0.004 0.000 2.131 209 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 209 L C 2.540 179.482 176.870 0.120 0.000 1.092 209 L CA 2.211 57.084 54.840 0.057 0.000 0.759 209 L CB -1.446 40.656 42.059 0.072 0.000 0.903 209 L HN 0.321 nan 8.230 nan 0.000 0.435 210 A N -1.022 121.831 122.820 0.055 0.000 1.898 210 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 210 A C 2.468 180.084 177.584 0.053 0.000 1.181 210 A CA 1.577 53.650 52.037 0.060 0.000 0.620 210 A CB -0.726 18.276 19.000 0.003 0.000 0.819 210 A HN 0.387 nan 8.150 nan 0.000 0.442 211 A N -0.571 122.257 122.820 0.013 0.000 1.930 211 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 211 A C 2.209 179.780 177.584 -0.021 0.000 1.175 211 A CA 1.588 53.624 52.037 -0.001 0.000 0.627 211 A CB -0.853 18.140 19.000 -0.012 0.000 0.815 211 A HN 0.338 nan 8.150 nan 0.000 0.443 212 V N -1.409 118.470 119.914 -0.058 0.000 2.255 212 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 212 V C 2.356 178.298 176.094 -0.253 0.000 1.051 212 V CA 2.121 64.312 62.300 -0.182 0.000 1.018 212 V CB -1.020 30.635 31.823 -0.280 0.000 0.641 212 V HN 0.673 nan 8.190 nan 0.000 0.445 213 Y N 0.032 120.309 120.300 -0.038 0.000 2.439 213 Y HA -0.106 4.444 4.550 0.000 0.000 0.292 213 Y C 2.363 178.250 175.900 -0.020 0.000 1.130 213 Y CA 1.455 59.535 58.100 -0.033 0.000 1.254 213 Y CB -0.264 38.175 38.460 -0.035 0.000 1.000 213 Y HN 0.161 nan 8.280 nan 0.000 0.554 214 K N 0.778 121.233 120.400 0.091 0.000 2.103 214 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 214 K C 2.119 178.739 176.600 0.034 0.000 1.052 214 K CA 1.299 57.618 56.287 0.054 0.000 0.945 214 K CB -0.531 31.989 32.500 0.034 0.000 0.722 214 K HN 0.145 nan 8.250 nan 0.000 0.443 215 A N 0.423 123.256 122.820 0.022 0.000 1.873 215 A HA -0.074 4.246 4.320 -0.001 0.000 0.215 215 A C 1.968 179.606 177.584 0.089 0.000 1.186 215 A CA 1.350 53.425 52.037 0.063 0.000 0.616 215 A CB -0.660 18.340 19.000 0.000 0.000 0.823 215 A HN 0.265 nan 8.150 nan 0.000 0.442 216 L N 0.022 121.237 121.223 -0.015 0.000 2.079 216 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 216 L C 2.842 179.740 176.870 0.046 0.000 1.081 216 L CA 2.193 57.024 54.840 -0.016 0.000 0.752 216 L CB -0.896 41.116 42.059 -0.078 0.000 0.896 216 L HN 0.484 nan 8.230 nan 0.000 0.433 217 S N -1.079 114.644 115.700 0.039 0.000 2.371 217 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 217 S C 1.695 176.226 174.600 -0.114 0.000 1.029 217 S CA 1.126 59.324 58.200 -0.003 0.000 0.978 217 S CB -0.190 63.016 63.200 0.010 0.000 0.833 217 S HN 0.447 nan 8.310 nan 0.000 0.466 218 D N 0.720 121.066 120.400 -0.089 0.000 2.144 218 D HA -0.078 4.561 4.640 -0.001 0.000 0.199 218 D C 1.298 177.383 176.300 -0.358 0.000 0.984 218 D CA 1.098 54.970 54.000 -0.213 0.000 0.834 218 D CB -0.521 40.210 40.800 -0.115 0.000 0.955 218 D HN 0.614 nan 8.370 nan 0.000 0.465 219 H N 0.117 119.109 119.070 -0.130 0.000 2.536 219 H HA 0.043 4.599 4.556 -0.001 0.000 0.276 219 H C -0.030 175.400 175.328 0.171 0.000 1.019 219 H CA 0.188 56.257 56.048 0.035 0.000 1.159 219 H CB -0.078 29.690 29.762 0.011 0.000 1.373 219 H HN 0.400 nan 8.280 nan 0.000 0.584 220 H N -0.821 118.301 119.070 0.087 0.000 2.713 220 H HA -0.153 4.403 4.556 -0.000 0.000 0.311 220 H C 0.458 175.838 175.328 0.087 0.000 1.175 220 H CA 0.661 56.753 56.048 0.074 0.000 1.143 220 H CB -2.458 27.336 29.762 0.055 0.000 1.434 220 H HN 0.465 nan 8.280 nan 0.000 0.418 221 I N -2.303 118.366 120.570 0.164 0.000 2.472 221 I HA 0.277 4.447 4.170 -0.001 0.000 0.290 221 I C 0.386 176.608 176.117 0.174 0.000 1.016 221 I CA -0.851 60.529 61.300 0.133 0.000 1.348 221 I CB 0.720 38.746 38.000 0.044 0.000 1.417 221 I HN 0.051 nan 8.210 nan 0.000 0.521 222 Y N 7.098 127.418 120.300 0.034 0.000 2.640 222 Y HA 0.237 4.786 4.550 -0.001 0.000 0.355 222 Y C 0.565 176.484 175.900 0.032 0.000 1.088 222 Y CA -0.386 57.735 58.100 0.035 0.000 1.443 222 Y CB 0.537 39.013 38.460 0.027 0.000 1.224 222 Y HN 0.730 nan 8.280 nan 0.000 0.516 223 L N 4.166 125.313 121.223 -0.125 0.000 2.043 223 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 223 L C 1.962 178.633 176.870 -0.331 0.000 1.075 223 L CA 1.699 56.451 54.840 -0.147 0.000 0.752 223 L CB -0.764 41.267 42.059 -0.046 0.000 0.891 223 L HN 0.591 nan 8.230 nan 0.000 0.432 224 E N -0.840 118.949 120.200 -0.685 0.000 2.160 224 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 224 E C 1.780 178.090 176.600 -0.482 0.000 0.991 224 E CA 1.121 57.147 56.400 -0.623 0.000 0.810 224 E CB -0.443 28.793 29.700 -0.774 0.000 0.742 224 E HN 0.446 nan 8.360 nan 0.000 0.466 225 G N 0.497 108.969 108.800 -0.547 0.000 3.591 225 G HA2 0.151 4.111 3.960 -0.001 0.000 0.282 225 G HA3 0.151 4.111 3.960 -0.001 0.000 0.282 225 G C -0.104 174.758 174.900 -0.063 0.000 1.238 225 G CA 0.334 45.394 45.100 -0.067 0.000 0.993 225 G HN 0.223 nan 8.290 nan 0.000 0.542 226 T N -2.964 111.512 114.554 -0.130 0.000 2.841 226 T HA 0.761 5.111 4.350 -0.001 0.000 0.296 226 T C -1.395 173.228 174.700 -0.127 0.000 1.166 226 T CA -0.836 61.203 62.100 -0.101 0.000 1.007 226 T CB 2.557 71.376 68.868 -0.081 0.000 1.253 226 T HN -0.096 nan 8.240 nan 0.000 0.511 227 L N 0.391 121.544 121.223 -0.117 0.000 2.359 227 L HA 0.844 5.184 4.340 -0.001 0.000 0.256 227 L C -1.411 175.384 176.870 -0.126 0.000 1.026 227 L CA -1.070 53.677 54.840 -0.155 0.000 0.828 227 L CB 2.023 43.960 42.059 -0.204 0.000 1.406 227 L HN 0.889 nan 8.230 nan 0.000 0.413 228 L N 1.763 122.881 121.223 -0.174 0.000 2.356 228 L HA 0.555 4.895 4.340 -0.001 0.000 0.277 228 L C -0.662 176.079 176.870 -0.215 0.000 0.996 228 L CA -0.307 54.432 54.840 -0.167 0.000 0.822 228 L CB 1.264 43.220 42.059 -0.172 0.000 1.256 228 L HN 0.619 nan 8.230 nan 0.000 0.413 229 K N 7.027 127.347 120.400 -0.132 0.000 2.432 229 K HA 0.548 4.868 4.320 -0.001 0.000 0.226 229 K C -2.700 173.863 176.600 -0.062 0.000 1.057 229 K CA -1.558 54.667 56.287 -0.104 0.000 1.034 229 K CB 0.736 33.224 32.500 -0.020 0.000 1.561 229 K HN 0.370 nan 8.250 nan 0.000 0.492 230 P HA 0.185 nan 4.420 nan 0.000 0.286 230 P C -1.252 176.128 177.300 0.132 0.000 1.292 230 P CA -0.701 62.393 63.100 -0.011 0.000 0.842 230 P CB 0.813 32.476 31.700 -0.062 0.000 1.207 231 N N 0.508 119.291 118.700 0.139 0.000 2.515 231 N HA 0.203 4.942 4.740 -0.001 0.000 0.279 231 N C 0.015 175.665 175.510 0.233 0.000 1.164 231 N CA -0.377 52.776 53.050 0.171 0.000 0.982 231 N CB 0.598 39.136 38.487 0.085 0.000 1.170 231 N HN 0.367 nan 8.380 nan 0.000 0.474 232 M N 0.697 120.409 119.600 0.187 0.000 2.198 232 M HA 0.109 4.589 4.480 -0.001 0.000 0.315 232 M C -0.118 176.199 176.300 0.027 0.000 1.134 232 M CA -0.592 54.738 55.300 0.050 0.000 1.171 232 M CB 1.023 33.548 32.600 -0.125 0.000 1.413 232 M HN 0.259 nan 8.290 nan 0.000 0.467 233 V N 1.887 121.797 119.914 -0.006 0.000 2.389 233 V HA 0.346 4.466 4.120 -0.001 0.000 0.264 233 V C 0.287 176.343 176.094 -0.064 0.000 1.049 233 V CA -0.144 62.140 62.300 -0.026 0.000 0.932 233 V CB 0.147 31.956 31.823 -0.024 0.000 1.011 233 V HN 0.999 nan 8.190 nan 0.000 0.475 234 T N 4.181 118.699 114.554 -0.060 0.000 2.816 234 T HA 0.661 5.011 4.350 -0.001 0.000 0.299 234 T C -3.134 171.534 174.700 -0.052 0.000 1.230 234 T CA -1.984 60.068 62.100 -0.080 0.000 1.007 234 T CB 2.656 71.512 68.868 -0.020 0.000 1.289 234 T HN 0.355 nan 8.240 nan 0.000 0.508 235 P HA 0.369 nan 4.420 nan 0.000 0.276 235 P C 0.609 177.955 177.300 0.077 0.000 1.252 235 P CA -0.051 63.075 63.100 0.045 0.000 0.802 235 P CB 0.134 31.878 31.700 0.074 0.000 1.035 236 G N -0.426 108.311 108.800 -0.104 0.000 2.630 236 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.236 236 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.236 236 G C 0.770 175.593 174.900 -0.129 0.000 1.248 236 G CA -0.077 44.716 45.100 -0.512 0.000 0.844 236 G HN 0.599 nan 8.290 nan 0.000 0.588 237 H N 1.047 120.041 119.070 -0.128 0.000 2.422 237 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 237 H C 2.543 177.833 175.328 -0.062 0.000 1.098 237 H CA 0.990 57.001 56.048 -0.062 0.000 1.315 237 H CB 0.354 30.089 29.762 -0.045 0.000 1.382 237 H HN 0.508 nan 8.280 nan 0.000 0.523 238 A N 0.271 123.110 122.820 0.031 0.000 2.307 238 A HA 0.083 4.402 4.320 -0.001 0.000 0.218 238 A C 0.695 178.268 177.584 -0.019 0.000 1.228 238 A CA -0.332 51.704 52.037 -0.003 0.000 0.857 238 A CB -0.439 18.549 19.000 -0.021 0.000 0.897 238 A HN 0.436 nan 8.150 nan 0.000 0.495 239 C N 0.072 119.360 119.300 -0.020 0.000 2.634 239 C HA 0.240 4.700 4.460 -0.001 0.000 0.417 239 C C 2.070 177.079 174.990 0.032 0.000 1.334 239 C CA 1.062 60.090 59.018 0.018 0.000 1.829 239 C CB -0.266 27.526 27.740 0.087 0.000 2.665 239 C HN 0.616 nan 8.230 nan 0.000 0.614 240 T N 2.826 117.393 114.554 0.022 0.000 2.937 240 T HA -0.034 4.315 4.350 -0.001 0.000 0.260 240 T C 0.905 175.591 174.700 -0.024 0.000 1.051 240 T CA 0.820 62.919 62.100 -0.002 0.000 1.141 240 T CB -0.120 68.743 68.868 -0.009 0.000 0.879 240 T HN 0.742 nan 8.240 nan 0.000 0.459 241 Q N 1.695 121.479 119.800 -0.026 0.000 2.332 241 Q HA 0.195 4.534 4.340 -0.001 0.000 0.263 241 Q C -0.711 175.136 176.000 -0.255 0.000 0.979 241 Q CA 0.403 56.107 55.803 -0.165 0.000 0.885 241 Q CB 0.711 29.325 28.738 -0.207 0.000 1.218 241 Q HN 0.089 nan 8.270 nan 0.000 0.405 242 K N 2.130 122.313 120.400 -0.361 0.000 2.130 242 K HA 0.405 4.725 4.320 -0.001 0.000 0.268 242 K C -1.413 174.878 176.600 -0.515 0.000 0.983 242 K CA -0.075 56.049 56.287 -0.272 0.000 0.893 242 K CB 0.900 33.311 32.500 -0.148 0.000 1.066 242 K HN 0.345 nan 8.250 nan 0.000 0.450 243 Y N -0.684 119.586 120.300 -0.049 0.000 2.576 243 Y HA 0.370 4.920 4.550 -0.001 0.000 0.346 243 Y C 0.371 176.206 175.900 -0.108 0.000 1.018 243 Y CA -1.005 57.062 58.100 -0.055 0.000 1.050 243 Y CB 1.934 40.371 38.460 -0.037 0.000 1.280 243 Y HN 0.634 nan 8.280 nan 0.000 0.474 244 S N -0.237 115.504 115.700 0.069 0.000 2.693 244 S HA 0.235 4.705 4.470 -0.001 0.000 0.276 244 S C 0.524 175.088 174.600 -0.061 0.000 1.192 244 S CA -0.589 57.588 58.200 -0.038 0.000 0.994 244 S CB 0.619 63.836 63.200 0.028 0.000 1.012 244 S HN 0.779 nan 8.310 nan 0.000 0.550 245 H N 0.918 120.023 119.070 0.059 0.000 2.457 245 H HA -0.017 4.538 4.556 -0.001 0.000 0.294 245 H C 1.526 176.875 175.328 0.036 0.000 1.064 245 H CA 1.546 57.619 56.048 0.042 0.000 1.330 245 H CB 0.032 29.817 29.762 0.038 0.000 1.395 245 H HN 0.690 nan 8.280 nan 0.000 0.541 246 E N 1.059 121.346 120.200 0.144 0.000 2.158 246 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 246 E C 1.956 178.601 176.600 0.074 0.000 0.982 246 E CA 0.340 56.798 56.400 0.097 0.000 0.823 246 E CB -0.134 29.615 29.700 0.082 0.000 0.766 246 E HN 0.615 nan 8.360 nan 0.000 0.468 247 E N 0.735 120.982 120.200 0.077 0.000 2.047 247 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 247 E C 2.273 178.890 176.600 0.028 0.000 0.987 247 E CA 1.166 57.611 56.400 0.076 0.000 0.799 247 E CB -0.285 29.505 29.700 0.150 0.000 0.752 247 E HN 0.334 nan 8.360 nan 0.000 0.449 248 I N -1.244 119.331 120.570 0.009 0.000 2.546 248 I HA -0.017 4.152 4.170 -0.001 0.000 0.255 248 I C 2.133 178.238 176.117 -0.019 0.000 1.163 248 I CA 1.206 62.484 61.300 -0.037 0.000 1.457 248 I CB 0.036 38.010 38.000 -0.043 0.000 1.092 248 I HN -0.092 nan 8.210 nan 0.000 0.434 249 A N 0.864 123.692 122.820 0.013 0.000 1.929 249 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 249 A C 2.308 179.911 177.584 0.032 0.000 1.176 249 A CA 1.923 53.969 52.037 0.014 0.000 0.628 249 A CB -0.654 18.371 19.000 0.042 0.000 0.816 249 A HN 0.575 nan 8.150 nan 0.000 0.444 250 M N 0.110 119.734 119.600 0.039 0.000 2.156 250 M HA 0.096 4.576 4.480 -0.001 0.000 0.264 250 M C 2.112 178.438 176.300 0.043 0.000 1.067 250 M CA 1.713 57.042 55.300 0.048 0.000 1.131 250 M CB -0.463 32.165 32.600 0.047 0.000 1.368 250 M HN 0.326 nan 8.290 nan 0.000 0.416 251 A N -1.019 121.814 122.820 0.021 0.000 1.933 251 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 251 A C 2.170 179.769 177.584 0.024 0.000 1.175 251 A CA 2.240 54.282 52.037 0.010 0.000 0.628 251 A CB -1.355 17.624 19.000 -0.035 0.000 0.814 251 A HN 0.569 nan 8.150 nan 0.000 0.444 252 T N -0.294 114.273 114.554 0.022 0.000 2.668 252 T HA -0.108 4.242 4.350 -0.001 0.000 0.262 252 T C 1.921 176.690 174.700 0.114 0.000 1.045 252 T CA 1.683 63.814 62.100 0.051 0.000 1.152 252 T CB -0.521 68.337 68.868 -0.018 0.000 0.864 252 T HN 0.153 nan 8.240 nan 0.000 0.419 253 V N 1.764 121.756 119.914 0.130 0.000 2.392 253 V HA -0.205 3.915 4.120 -0.001 0.000 0.249 253 V C 2.755 178.959 176.094 0.184 0.000 1.059 253 V CA 2.044 64.465 62.300 0.202 0.000 1.051 253 V CB -1.317 30.615 31.823 0.182 0.000 0.658 253 V HN 0.549 nan 8.190 nan 0.000 0.455 254 T N 0.600 115.225 114.554 0.118 0.000 2.674 254 T HA -0.164 4.186 4.350 -0.001 0.000 0.265 254 T C 2.117 176.870 174.700 0.089 0.000 1.039 254 T CA 1.729 63.886 62.100 0.096 0.000 1.150 254 T CB -0.521 68.386 68.868 0.065 0.000 0.864 254 T HN 0.579 nan 8.240 nan 0.000 0.427 255 A N 0.993 123.855 122.820 0.069 0.000 1.978 255 A HA -0.024 4.296 4.320 -0.001 0.000 0.220 255 A C 2.296 179.906 177.584 0.045 0.000 1.170 255 A CA 1.290 53.353 52.037 0.044 0.000 0.636 255 A CB -0.828 18.190 19.000 0.030 0.000 0.810 255 A HN 0.490 nan 8.150 nan 0.000 0.448 256 L N -1.540 119.723 121.223 0.067 0.000 2.131 256 L HA -0.084 4.256 4.340 -0.001 0.000 0.206 256 L C 2.789 179.768 176.870 0.182 0.000 1.087 256 L CA 0.906 55.744 54.840 -0.004 0.000 0.767 256 L CB -0.422 41.546 42.059 -0.152 0.000 0.917 256 L HN 0.321 nan 8.230 nan 0.000 0.441 257 R N 0.459 121.148 120.500 0.316 0.000 2.120 257 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 257 R C 1.766 178.166 176.300 0.166 0.000 1.123 257 R CA 1.042 57.332 56.100 0.317 0.000 0.975 257 R CB -0.163 30.251 30.300 0.190 0.000 0.866 257 R HN 0.445 nan 8.270 nan 0.000 0.446 258 R N -0.002 120.558 120.500 0.100 0.000 2.359 258 R HA 0.095 4.434 4.340 -0.001 0.000 0.231 258 R C 0.957 177.271 176.300 0.023 0.000 0.913 258 R CA 0.952 57.081 56.100 0.048 0.000 1.075 258 R CB 0.411 30.728 30.300 0.030 0.000 1.087 258 R HN 0.241 nan 8.270 nan 0.000 0.515 259 T N -3.758 110.808 114.554 0.019 0.000 3.168 259 T HA 0.134 4.483 4.350 -0.001 0.000 0.261 259 T C 0.533 175.140 174.700 -0.154 0.000 0.931 259 T CA -0.198 61.888 62.100 -0.024 0.000 0.949 259 T CB 0.105 68.977 68.868 0.007 0.000 1.229 259 T HN -0.075 nan 8.240 nan 0.000 0.504 260 V N 4.694 124.501 119.914 -0.177 0.000 2.389 260 V HA 0.410 4.529 4.120 -0.001 0.000 0.264 260 V C -2.544 173.501 176.094 -0.081 0.000 1.049 260 V CA -2.008 60.028 62.300 -0.441 0.000 0.932 260 V CB 0.450 31.910 31.823 -0.604 0.000 1.011 260 V HN 0.265 nan 8.190 nan 0.000 0.475 261 P HA 0.118 nan 4.420 nan 0.000 0.266 261 P C -1.821 175.567 177.300 0.147 0.000 1.195 261 P CA -1.270 61.789 63.100 -0.068 0.000 0.768 261 P CB 0.142 31.749 31.700 -0.156 0.000 0.838 262 P HA -0.184 nan 4.420 nan 0.000 0.221 262 P C 1.014 178.332 177.300 0.031 0.000 1.145 262 P CA 1.366 64.434 63.100 -0.053 0.000 0.795 262 P CB -0.323 31.276 31.700 -0.169 0.000 0.775 263 A N 0.034 122.865 122.820 0.019 0.000 2.019 263 A HA -0.037 4.282 4.320 -0.001 0.000 0.219 263 A C 1.278 178.855 177.584 -0.012 0.000 1.164 263 A CA 0.603 52.634 52.037 -0.010 0.000 0.644 263 A CB -1.266 17.715 19.000 -0.033 0.000 0.805 263 A HN 0.087 nan 8.150 nan 0.000 0.449 264 V N 1.632 121.575 119.914 0.048 0.000 2.458 264 V HA -0.035 4.085 4.120 -0.001 0.000 0.287 264 V C 1.673 177.782 176.094 0.026 0.000 1.009 264 V CA 0.942 63.249 62.300 0.012 0.000 1.091 264 V CB 0.234 32.036 31.823 -0.035 0.000 0.960 264 V HN 0.582 nan 8.190 nan 0.000 0.476 265 T N 3.854 118.335 114.554 -0.123 0.000 2.759 265 T HA 0.032 4.382 4.350 -0.001 0.000 0.269 265 T C 0.793 175.395 174.700 -0.164 0.000 1.042 265 T CA 1.535 63.487 62.100 -0.247 0.000 1.140 265 T CB -0.059 68.511 68.868 -0.496 0.000 0.864 265 T HN 0.995 nan 8.240 nan 0.000 0.455 266 G N -0.841 107.872 108.800 -0.145 0.000 2.523 266 G HA2 0.499 4.459 3.960 -0.001 0.000 0.291 266 G HA3 0.499 4.459 3.960 -0.001 0.000 0.291 266 G C -2.138 172.619 174.900 -0.239 0.000 1.450 266 G CA -0.696 44.322 45.100 -0.136 0.000 0.790 266 G HN 0.069 nan 8.290 nan 0.000 0.496 267 V N 1.119 120.858 119.914 -0.291 0.000 2.407 267 V HA 0.610 4.730 4.120 -0.001 0.000 0.291 267 V C 0.116 175.915 176.094 -0.491 0.000 1.018 267 V CA -0.365 61.642 62.300 -0.488 0.000 0.842 267 V CB 1.561 32.947 31.823 -0.729 0.000 0.996 267 V HN 1.120 nan 8.190 nan 0.000 0.426 268 T N 1.999 116.297 114.554 -0.427 0.000 3.042 268 T HA 0.584 4.934 4.350 -0.001 0.000 0.356 268 T C -0.341 174.229 174.700 -0.217 0.000 1.233 268 T CA -0.376 61.542 62.100 -0.305 0.000 1.038 268 T CB -0.312 68.398 68.868 -0.264 0.000 1.089 268 T HN 0.128 nan 8.240 nan 0.000 0.531 269 F N 2.980 122.926 119.950 -0.006 0.000 2.595 269 F HA 0.346 4.873 4.527 -0.001 0.000 0.359 269 F C 0.752 176.683 175.800 0.218 0.000 1.147 269 F CA -0.975 57.086 58.000 0.101 0.000 1.341 269 F CB 0.304 39.406 39.000 0.169 0.000 1.104 269 F HN 0.536 nan 8.300 nan 0.000 0.603 270 L N 0.097 121.576 121.223 0.427 0.000 2.322 270 L HA 0.530 4.870 4.340 -0.001 0.000 0.279 270 L C 0.850 177.923 176.870 0.339 0.000 1.036 270 L CA -0.397 54.663 54.840 0.366 0.000 0.807 270 L CB 1.181 43.366 42.059 0.209 0.000 1.226 270 L HN 0.594 nan 8.230 nan 0.000 0.433 271 S N 1.378 117.210 115.700 0.220 0.000 2.453 271 S HA 0.062 4.532 4.470 -0.001 0.000 0.231 271 S C 1.346 175.945 174.600 -0.002 0.000 1.005 271 S CA 0.233 58.373 58.200 -0.101 0.000 0.949 271 S CB -1.222 61.721 63.200 -0.428 0.000 0.774 271 S HN 1.715 nan 8.310 nan 0.000 0.510 272 G N 1.275 110.114 108.800 0.065 0.000 2.306 272 G HA2 0.130 4.090 3.960 -0.001 0.000 0.274 272 G HA3 0.130 4.090 3.960 -0.001 0.000 0.274 272 G C 1.044 176.010 174.900 0.110 0.000 0.890 272 G CA 0.319 45.467 45.100 0.079 0.000 1.298 272 G HN 1.819 nan 8.290 nan 0.000 0.445 273 G N -0.983 107.866 108.800 0.081 0.000 2.162 273 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 273 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 273 G C 0.386 175.303 174.900 0.028 0.000 0.976 273 G CA 0.957 46.105 45.100 0.080 0.000 0.655 273 G HN 1.053 nan 8.290 nan 0.000 0.533 274 Q N 0.763 120.561 119.800 -0.002 0.000 2.259 274 Q HA 0.537 4.876 4.340 -0.001 0.000 0.249 274 Q C 1.093 177.046 176.000 -0.079 0.000 0.914 274 Q CA 0.224 56.004 55.803 -0.038 0.000 0.904 274 Q CB 1.087 29.781 28.738 -0.073 0.000 1.213 274 Q HN 0.644 nan 8.270 nan 0.000 0.428 275 S N 1.440 117.106 115.700 -0.057 0.000 2.580 275 S HA -0.017 4.453 4.470 -0.001 0.000 0.266 275 S C 0.742 175.291 174.600 -0.085 0.000 1.354 275 S CA -0.207 57.961 58.200 -0.053 0.000 1.008 275 S CB 0.806 63.992 63.200 -0.024 0.000 0.898 275 S HN 0.720 nan 8.310 nan 0.000 0.555 276 E N 0.533 120.693 120.200 -0.068 0.000 2.058 276 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 276 E C 1.925 178.472 176.600 -0.089 0.000 0.997 276 E CA 1.623 57.971 56.400 -0.088 0.000 0.801 276 E CB -0.178 29.500 29.700 -0.037 0.000 0.746 276 E HN 0.784 nan 8.360 nan 0.000 0.450 277 E N 0.983 121.164 120.200 -0.031 0.000 2.031 277 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 277 E C 1.833 178.435 176.600 0.003 0.000 0.994 277 E CA 1.239 57.647 56.400 0.013 0.000 0.800 277 E CB -0.112 29.617 29.700 0.050 0.000 0.752 277 E HN 0.228 nan 8.360 nan 0.000 0.447 278 E N -0.482 119.723 120.200 0.008 0.000 2.070 278 E HA -0.267 4.083 4.350 -0.001 0.000 0.197 278 E C 1.874 178.471 176.600 -0.006 0.000 1.004 278 E CA 1.341 57.769 56.400 0.047 0.000 0.805 278 E CB -0.230 29.497 29.700 0.045 0.000 0.744 278 E HN 0.292 nan 8.360 nan 0.000 0.451 279 A N 0.107 122.861 122.820 -0.111 0.000 1.972 279 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 279 A C 2.315 179.841 177.584 -0.097 0.000 1.169 279 A CA 1.653 53.567 52.037 -0.204 0.000 0.635 279 A CB -0.321 18.327 19.000 -0.587 0.000 0.810 279 A HN 0.223 nan 8.150 nan 0.000 0.446 280 S N -0.395 115.229 115.700 -0.126 0.000 2.357 280 S HA -0.027 4.443 4.470 -0.001 0.000 0.221 280 S C 1.798 176.333 174.600 -0.108 0.000 1.031 280 S CA 1.217 59.292 58.200 -0.208 0.000 0.982 280 S CB -0.397 62.500 63.200 -0.506 0.000 0.853 280 S HN 0.551 nan 8.310 nan 0.000 0.458 281 I N 2.194 122.755 120.570 -0.015 0.000 2.226 281 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 281 I C 2.100 178.189 176.117 -0.048 0.000 1.100 281 I CA 0.875 62.159 61.300 -0.027 0.000 1.374 281 I CB -0.424 37.382 38.000 -0.323 0.000 1.057 281 I HN 0.212 nan 8.210 nan 0.000 0.413 282 N N 0.796 119.501 118.700 0.009 0.000 2.120 282 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 282 N C 1.932 177.436 175.510 -0.009 0.000 1.024 282 N CA 1.124 54.206 53.050 0.053 0.000 0.852 282 N CB -0.384 38.133 38.487 0.050 0.000 1.003 282 N HN 0.314 nan 8.380 nan 0.000 0.424 283 L N 0.812 122.038 121.223 0.006 0.000 2.131 283 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 283 L C 1.892 178.791 176.870 0.048 0.000 1.092 283 L CA 1.274 56.130 54.840 0.028 0.000 0.759 283 L CB -0.259 41.879 42.059 0.130 0.000 0.903 283 L HN 0.163 nan 8.230 nan 0.000 0.435 284 N N -0.016 118.716 118.700 0.052 0.000 2.106 284 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 284 N C 1.841 177.391 175.510 0.066 0.000 1.029 284 N CA 1.681 54.780 53.050 0.082 0.000 0.848 284 N CB -0.092 38.477 38.487 0.138 0.000 1.007 284 N HN 0.332 nan 8.380 nan 0.000 0.423 285 A N 0.748 123.599 122.820 0.051 0.000 1.892 285 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 285 A C 2.335 179.951 177.584 0.053 0.000 1.188 285 A CA 1.444 53.516 52.037 0.058 0.000 0.631 285 A CB -1.016 18.034 19.000 0.084 0.000 0.822 285 A HN 0.417 nan 8.150 nan 0.000 0.447 286 I N 0.121 120.709 120.570 0.030 0.000 2.151 286 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 286 I C 2.015 178.186 176.117 0.090 0.000 1.080 286 I CA 1.488 62.808 61.300 0.034 0.000 1.339 286 I CB -0.377 37.590 38.000 -0.055 0.000 1.039 286 I HN 0.392 nan 8.210 nan 0.000 0.409 287 N N 0.357 119.114 118.700 0.095 0.000 2.512 287 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 287 N C 1.440 176.998 175.510 0.081 0.000 1.073 287 N CA 0.677 53.791 53.050 0.106 0.000 0.911 287 N CB 0.150 38.702 38.487 0.107 0.000 0.964 287 N HN 0.354 nan 8.380 nan 0.000 0.447 288 K N 0.418 120.860 120.400 0.070 0.000 2.356 288 K HA 0.068 4.388 4.320 -0.001 0.000 0.195 288 K C 0.574 177.206 176.600 0.054 0.000 1.037 288 K CA -0.172 56.149 56.287 0.057 0.000 1.014 288 K CB -0.398 32.133 32.500 0.052 0.000 0.815 288 K HN 0.047 nan 8.250 nan 0.000 0.507 289 C N 4.469 123.807 119.300 0.062 0.000 2.437 289 C HA -0.013 4.447 4.460 -0.001 0.000 0.399 289 C C -0.590 174.429 174.990 0.049 0.000 1.478 289 C CA -1.240 57.814 59.018 0.060 0.000 1.538 289 C CB 0.288 28.073 27.740 0.075 0.000 2.506 289 C HN 0.328 nan 8.230 nan 0.000 0.603 290 P HA -0.097 nan 4.420 nan 0.000 0.220 290 P C 0.477 177.789 177.300 0.020 0.000 1.148 290 P CA 1.123 64.239 63.100 0.027 0.000 0.803 290 P CB -0.090 31.624 31.700 0.024 0.000 0.782 291 L N -0.436 120.804 121.223 0.028 0.000 2.472 291 L HA 0.028 4.368 4.340 -0.001 0.000 0.273 291 L C 1.272 178.140 176.870 -0.004 0.000 1.254 291 L CA -0.426 54.425 54.840 0.018 0.000 0.823 291 L CB -0.347 41.736 42.059 0.039 0.000 1.096 291 L HN -0.091 nan 8.230 nan 0.000 0.521 292 L N 1.409 122.608 121.223 -0.039 0.000 2.290 292 L HA 0.204 4.544 4.340 -0.001 0.000 0.284 292 L C -0.531 176.229 176.870 -0.184 0.000 1.078 292 L CA -0.215 54.567 54.840 -0.097 0.000 0.815 292 L CB 0.493 42.483 42.059 -0.115 0.000 1.162 292 L HN 0.468 nan 8.230 nan 0.000 0.435 293 K N 6.316 126.588 120.400 -0.213 0.000 2.464 293 K HA 0.331 4.651 4.320 -0.001 0.000 0.252 293 K C -1.802 174.461 176.600 -0.562 0.000 1.000 293 K CA -1.226 54.825 56.287 -0.392 0.000 0.951 293 K CB 1.134 33.641 32.500 0.011 0.000 1.183 293 K HN 0.316 nan 8.250 nan 0.000 0.445 294 P HA -0.033 nan 4.420 nan 0.000 0.245 294 P C -0.866 176.060 177.300 -0.622 0.000 1.212 294 P CA 0.267 62.884 63.100 -0.804 0.000 0.774 294 P CB 0.192 31.392 31.700 -0.834 0.000 0.999 295 W N -0.766 120.506 121.300 -0.047 0.000 2.962 295 W HA 0.695 5.355 4.660 0.000 0.000 0.341 295 W C -0.658 175.826 176.519 -0.057 0.000 1.155 295 W CA -1.785 55.517 57.345 -0.071 0.000 1.165 295 W CB 0.902 30.300 29.460 -0.105 0.000 1.435 295 W HN -0.239 nan 8.180 nan 0.000 0.546 296 A N 2.017 124.959 122.820 0.204 0.000 2.477 296 A HA 0.416 4.736 4.320 -0.001 0.000 0.246 296 A C -0.672 176.980 177.584 0.113 0.000 1.078 296 A CA -0.032 52.068 52.037 0.106 0.000 0.770 296 A CB 0.203 19.203 19.000 0.000 0.000 1.011 296 A HN 0.467 nan 8.150 nan 0.000 0.494 297 L N 3.406 124.721 121.223 0.153 0.000 2.435 297 L HA 0.374 4.714 4.340 -0.001 0.000 0.253 297 L C 0.751 177.748 176.870 0.211 0.000 1.087 297 L CA 0.557 55.530 54.840 0.221 0.000 0.950 297 L CB 0.362 42.644 42.059 0.372 0.000 1.304 297 L HN 0.923 nan 8.230 nan 0.000 0.453 298 T N 1.135 115.735 114.554 0.076 0.000 2.797 298 T HA 0.673 5.022 4.350 -0.001 0.000 0.267 298 T C -0.494 174.242 174.700 0.059 0.000 0.986 298 T CA -0.341 61.782 62.100 0.040 0.000 0.999 298 T CB 0.751 69.502 68.868 -0.194 0.000 1.508 298 T HN 0.115 nan 8.240 nan 0.000 0.595 299 F N -0.328 119.491 119.950 -0.219 0.000 2.575 299 F HA 0.813 5.339 4.527 -0.001 0.000 0.330 299 F C 0.128 175.680 175.800 -0.413 0.000 1.056 299 F CA -1.132 56.554 58.000 -0.524 0.000 0.964 299 F CB 1.656 39.962 39.000 -1.157 0.000 1.258 299 F HN 0.363 nan 8.300 nan 0.000 0.484 300 S N 1.581 117.153 115.700 -0.214 0.000 2.606 300 S HA 0.373 4.843 4.470 -0.001 0.000 0.156 300 S C -1.604 173.136 174.600 0.233 0.000 1.308 300 S CA -0.460 57.726 58.200 -0.023 0.000 1.228 300 S CB -0.750 62.439 63.200 -0.019 0.000 1.568 300 S HN 0.516 nan 8.310 nan 0.000 0.397 301 Y N 0.231 120.715 120.300 0.306 0.000 2.316 301 Y HA 0.721 5.271 4.550 -0.001 0.000 0.324 301 Y C 1.412 177.404 175.900 0.154 0.000 1.267 301 Y CA -0.270 57.952 58.100 0.203 0.000 1.311 301 Y CB 0.736 39.292 38.460 0.160 0.000 1.267 301 Y HN 0.386 nan 8.280 nan 0.000 0.516 302 G N 0.633 109.606 108.800 0.287 0.000 2.472 302 G HA2 0.047 4.006 3.960 -0.001 0.000 0.199 302 G HA3 0.047 4.006 3.960 -0.001 0.000 0.199 302 G C 1.322 176.305 174.900 0.138 0.000 1.547 302 G CA -0.211 44.993 45.100 0.172 0.000 0.701 302 G HN 0.488 nan 8.290 nan 0.000 0.623 303 R N 0.502 121.060 120.500 0.097 0.000 2.096 303 R HA 0.072 4.412 4.340 -0.001 0.000 0.235 303 R C 2.695 179.021 176.300 0.044 0.000 1.127 303 R CA 1.360 57.499 56.100 0.066 0.000 0.968 303 R CB -0.269 30.052 30.300 0.035 0.000 0.861 303 R HN 0.338 nan 8.270 nan 0.000 0.440 304 A N -0.314 122.502 122.820 -0.005 0.000 2.216 304 A HA -0.083 4.237 4.320 -0.001 0.000 0.214 304 A C 1.586 179.188 177.584 0.029 0.000 1.160 304 A CA 1.000 52.983 52.037 -0.091 0.000 0.725 304 A CB 0.018 18.761 19.000 -0.430 0.000 0.784 304 A HN 0.212 nan 8.150 nan 0.000 0.472 305 L N -2.288 119.017 121.223 0.136 0.000 2.749 305 L HA 0.195 4.534 4.340 -0.001 0.000 0.242 305 L C 1.901 178.904 176.870 0.222 0.000 1.103 305 L CA 0.982 55.943 54.840 0.202 0.000 0.906 305 L CB 0.225 42.465 42.059 0.301 0.000 1.228 305 L HN 0.429 nan 8.230 nan 0.000 0.517 306 Q N -1.834 118.059 119.800 0.154 0.000 2.280 306 Q HA 0.310 4.649 4.340 -0.001 0.000 0.244 306 Q C 2.067 178.161 176.000 0.158 0.000 0.847 306 Q CA 0.542 56.437 55.803 0.154 0.000 0.945 306 Q CB 0.265 29.100 28.738 0.161 0.000 1.115 306 Q HN 0.301 nan 8.270 nan 0.000 0.513 307 A N 1.524 124.411 122.820 0.111 0.000 1.882 307 A HA -0.331 3.989 4.320 -0.001 0.000 0.220 307 A C 2.244 179.886 177.584 0.096 0.000 1.253 307 A CA 2.490 54.577 52.037 0.084 0.000 0.664 307 A CB -1.069 17.959 19.000 0.046 0.000 0.838 307 A HN 0.284 nan 8.150 nan 0.000 0.460 308 S N -0.824 114.932 115.700 0.094 0.000 2.368 308 S HA -0.017 4.453 4.470 -0.001 0.000 0.225 308 S C 2.300 176.981 174.600 0.135 0.000 1.030 308 S CA 1.374 59.632 58.200 0.097 0.000 0.999 308 S CB -0.603 62.647 63.200 0.083 0.000 0.844 308 S HN 0.883 nan 8.310 nan 0.000 0.459 309 A N 1.574 124.494 122.820 0.167 0.000 1.841 309 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 309 A C 2.119 179.870 177.584 0.278 0.000 1.199 309 A CA 1.821 53.982 52.037 0.207 0.000 0.621 309 A CB -1.161 17.952 19.000 0.189 0.000 0.835 309 A HN 0.438 nan 8.150 nan 0.000 0.445 310 L N -0.212 121.192 121.223 0.300 0.000 2.064 310 L HA -0.261 4.078 4.340 -0.001 0.000 0.216 310 L C 2.407 179.419 176.870 0.238 0.000 1.077 310 L CA 2.676 57.681 54.840 0.275 0.000 0.766 310 L CB -0.359 41.757 42.059 0.095 0.000 0.890 310 L HN 0.442 nan 8.230 nan 0.000 0.435 311 K N -0.950 119.544 120.400 0.157 0.000 2.025 311 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 311 K C 1.947 178.621 176.600 0.124 0.000 1.049 311 K CA 1.331 57.679 56.287 0.103 0.000 0.933 311 K CB -0.254 32.290 32.500 0.073 0.000 0.714 311 K HN 0.482 nan 8.250 nan 0.000 0.438 312 A N 0.117 123.035 122.820 0.165 0.000 2.121 312 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 312 A C 1.719 179.451 177.584 0.248 0.000 1.154 312 A CA 0.958 53.095 52.037 0.168 0.000 0.679 312 A CB -0.580 18.515 19.000 0.158 0.000 0.795 312 A HN 0.620 nan 8.150 nan 0.000 0.458 313 W N -0.020 121.330 121.300 0.083 0.000 2.463 313 W HA 0.230 4.890 4.660 -0.001 0.000 0.316 313 W C 1.697 178.255 176.519 0.065 0.000 1.170 313 W CA 1.743 59.154 57.345 0.109 0.000 1.355 313 W CB -0.701 28.852 29.460 0.155 0.000 1.159 313 W HN 0.657 nan 8.180 nan 0.000 0.487 314 G N -0.149 108.570 108.800 -0.135 0.000 2.186 314 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.266 314 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.266 314 G C 1.376 175.841 174.900 -0.725 0.000 0.982 314 G CA 1.495 46.385 45.100 -0.351 0.000 0.670 314 G HN 1.636 nan 8.290 nan 0.000 0.533 315 G N -1.253 106.579 108.800 -1.614 0.000 2.258 315 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.233 315 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.233 315 G C 0.439 174.888 174.900 -0.752 0.000 1.006 315 G CA 0.739 44.918 45.100 -1.535 0.000 0.620 315 G HN 1.287 nan 8.290 nan 0.000 0.511 316 K N 1.498 121.631 120.400 -0.446 0.000 2.383 316 K HA 0.355 4.675 4.320 -0.001 0.000 0.286 316 K C 1.015 177.689 176.600 0.124 0.000 1.051 316 K CA -0.256 55.960 56.287 -0.118 0.000 0.974 316 K CB 1.526 33.993 32.500 -0.054 0.000 0.968 316 K HN 0.339 nan 8.250 nan 0.000 0.475 317 K N 2.063 122.507 120.400 0.073 0.000 2.147 317 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 317 K C 1.454 178.205 176.600 0.253 0.000 1.049 317 K CA 1.282 57.668 56.287 0.165 0.000 0.936 317 K CB 0.332 32.805 32.500 -0.045 0.000 0.722 317 K HN 0.615 nan 8.250 nan 0.000 0.446 318 E N 0.236 120.527 120.200 0.152 0.000 2.338 318 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 318 E C 0.726 177.425 176.600 0.166 0.000 1.007 318 E CA 0.898 57.378 56.400 0.134 0.000 0.849 318 E CB -0.219 29.528 29.700 0.079 0.000 0.774 318 E HN 0.175 nan 8.360 nan 0.000 0.506 319 N N 0.829 119.663 118.700 0.224 0.000 2.370 319 N HA 0.036 4.776 4.740 -0.001 0.000 0.198 319 N C 1.546 177.233 175.510 0.295 0.000 1.156 319 N CA -0.041 53.155 53.050 0.243 0.000 0.839 319 N CB 0.068 38.708 38.487 0.255 0.000 0.989 319 N HN 0.179 nan 8.380 nan 0.000 0.468 320 L N 1.033 122.440 121.223 0.306 0.000 1.990 320 L HA -0.233 4.107 4.340 -0.001 0.000 0.213 320 L C 1.968 178.912 176.870 0.123 0.000 1.072 320 L CA 1.875 56.849 54.840 0.224 0.000 0.755 320 L CB -0.137 42.050 42.059 0.214 0.000 0.889 320 L HN -0.137 nan 8.230 nan 0.000 0.432 321 K N -0.161 120.308 120.400 0.114 0.000 2.002 321 K HA -0.046 4.274 4.320 -0.001 0.000 0.209 321 K C 2.122 178.775 176.600 0.088 0.000 1.048 321 K CA 1.632 57.968 56.287 0.082 0.000 0.930 321 K CB -0.906 31.638 32.500 0.073 0.000 0.714 321 K HN 0.496 nan 8.250 nan 0.000 0.438 322 A N 0.587 123.470 122.820 0.105 0.000 1.940 322 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 322 A C 2.311 179.966 177.584 0.118 0.000 1.176 322 A CA 2.199 54.297 52.037 0.103 0.000 0.631 322 A CB -0.935 18.129 19.000 0.107 0.000 0.814 322 A HN 0.329 nan 8.150 nan 0.000 0.446 323 A N -0.712 122.197 122.820 0.148 0.000 1.855 323 A HA -0.191 4.128 4.320 -0.001 0.000 0.215 323 A C 2.110 179.766 177.584 0.120 0.000 1.191 323 A CA 1.554 53.687 52.037 0.160 0.000 0.613 323 A CB -0.649 18.471 19.000 0.199 0.000 0.829 323 A HN 0.628 nan 8.150 nan 0.000 0.442 324 Q N -1.028 118.821 119.800 0.082 0.000 2.181 324 Q HA -0.232 4.108 4.340 -0.001 0.000 0.205 324 Q C 2.007 178.078 176.000 0.119 0.000 0.980 324 Q CA 1.528 57.389 55.803 0.097 0.000 0.862 324 Q CB -0.151 28.616 28.738 0.048 0.000 0.905 324 Q HN 0.701 nan 8.270 nan 0.000 0.429 325 E N 1.037 121.287 120.200 0.084 0.000 2.110 325 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 325 E C 1.687 178.321 176.600 0.057 0.000 0.988 325 E CA 1.103 57.538 56.400 0.058 0.000 0.804 325 E CB 0.124 29.855 29.700 0.052 0.000 0.745 325 E HN 0.251 nan 8.360 nan 0.000 0.458 326 E N -0.619 119.635 120.200 0.089 0.000 2.106 326 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 326 E C 1.943 178.606 176.600 0.104 0.000 0.984 326 E CA 0.919 57.372 56.400 0.089 0.000 0.806 326 E CB -0.518 29.247 29.700 0.109 0.000 0.750 326 E HN 0.418 nan 8.360 nan 0.000 0.458 327 Y N 1.937 122.241 120.300 0.007 0.000 2.133 327 Y HA -0.189 4.361 4.550 -0.001 0.000 0.287 327 Y C 2.286 178.176 175.900 -0.017 0.000 1.134 327 Y CA 1.032 59.126 58.100 -0.011 0.000 1.133 327 Y CB -0.626 37.810 38.460 -0.039 0.000 0.987 327 Y HN -0.226 nan 8.280 nan 0.000 0.502 328 V N 0.865 120.612 119.914 -0.278 0.000 2.453 328 V HA -0.329 3.791 4.120 -0.001 0.000 0.252 328 V C 2.392 178.350 176.094 -0.227 0.000 1.068 328 V CA 2.313 64.406 62.300 -0.346 0.000 1.070 328 V CB -0.733 31.007 31.823 -0.138 0.000 0.664 328 V HN 0.279 nan 8.190 nan 0.000 0.461 329 K N -0.211 120.117 120.400 -0.119 0.000 2.002 329 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 329 K C 2.360 178.898 176.600 -0.102 0.000 1.048 329 K CA 1.296 57.541 56.287 -0.069 0.000 0.930 329 K CB -0.163 32.329 32.500 -0.014 0.000 0.714 329 K HN 0.197 nan 8.250 nan 0.000 0.438 330 R N -0.043 120.387 120.500 -0.117 0.000 2.092 330 R HA 0.026 4.365 4.340 -0.001 0.000 0.231 330 R C 2.179 178.329 176.300 -0.250 0.000 1.119 330 R CA 1.336 57.349 56.100 -0.146 0.000 0.970 330 R CB -1.085 29.179 30.300 -0.060 0.000 0.864 330 R HN 0.295 nan 8.270 nan 0.000 0.440 331 A N 1.085 123.715 122.820 -0.317 0.000 1.902 331 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 331 A C 2.355 179.811 177.584 -0.214 0.000 1.181 331 A CA 1.176 53.024 52.037 -0.314 0.000 0.623 331 A CB -0.558 18.157 19.000 -0.476 0.000 0.818 331 A HN 0.202 nan 8.150 nan 0.000 0.443 332 L N -0.900 120.216 121.223 -0.179 0.000 2.093 332 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 332 L C 3.074 179.883 176.870 -0.101 0.000 1.085 332 L CA 0.952 55.733 54.840 -0.099 0.000 0.755 332 L CB -0.510 41.510 42.059 -0.065 0.000 0.904 332 L HN 0.421 nan 8.230 nan 0.000 0.435 333 A N 0.120 122.845 122.820 -0.158 0.000 1.902 333 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 333 A C 2.028 179.336 177.584 -0.460 0.000 1.181 333 A CA 1.758 53.635 52.037 -0.267 0.000 0.623 333 A CB -0.464 18.344 19.000 -0.319 0.000 0.818 333 A HN 0.441 nan 8.150 nan 0.000 0.443 334 N N -0.528 117.891 118.700 -0.469 0.000 2.446 334 N HA -0.052 4.688 4.740 -0.001 0.000 0.179 334 N C 1.809 177.163 175.510 -0.260 0.000 1.054 334 N CA 1.091 53.776 53.050 -0.610 0.000 0.905 334 N CB 0.014 37.696 38.487 -1.342 0.000 0.973 334 N HN 0.478 nan 8.380 nan 0.000 0.448 335 S N 0.744 116.397 115.700 -0.077 0.000 2.406 335 S HA 0.105 4.574 4.470 -0.001 0.000 0.228 335 S C 1.945 176.592 174.600 0.080 0.000 1.020 335 S CA 0.393 58.670 58.200 0.129 0.000 0.965 335 S CB 0.039 63.287 63.200 0.080 0.000 0.798 335 S HN 0.182 nan 8.310 nan 0.000 0.488 336 L N 0.951 122.191 121.223 0.027 0.000 2.044 336 L HA 0.052 4.392 4.340 -0.001 0.000 0.205 336 L C 3.026 179.942 176.870 0.077 0.000 1.075 336 L CA 1.080 55.961 54.840 0.068 0.000 0.747 336 L CB -0.813 41.320 42.059 0.122 0.000 0.903 336 L HN 0.392 nan 8.230 nan 0.000 0.435 337 A N 0.259 123.089 122.820 0.016 0.000 1.892 337 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 337 A C 2.306 179.943 177.584 0.088 0.000 1.188 337 A CA 1.923 53.979 52.037 0.031 0.000 0.631 337 A CB -1.358 17.577 19.000 -0.109 0.000 0.822 337 A HN 0.726 nan 8.150 nan 0.000 0.447 338 C N -1.554 117.822 119.300 0.127 0.000 2.514 338 C HA 0.249 4.709 4.460 -0.001 0.000 0.289 338 C C 1.566 176.625 174.990 0.115 0.000 1.458 338 C CA 0.679 59.795 59.018 0.163 0.000 1.669 338 C CB -1.762 26.114 27.740 0.227 0.000 1.613 338 C HN 0.625 nan 8.230 nan 0.000 0.594 339 Q N -0.483 119.375 119.800 0.097 0.000 2.126 339 Q HA 0.252 4.591 4.340 -0.001 0.000 0.233 339 Q C 1.431 177.476 176.000 0.075 0.000 0.788 339 Q CA 0.505 56.355 55.803 0.077 0.000 0.968 339 Q CB 0.984 29.763 28.738 0.067 0.000 1.163 339 Q HN 0.730 nan 8.270 nan 0.000 0.471 340 G N 2.259 111.111 108.800 0.086 0.000 2.176 340 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.252 340 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.252 340 G C 0.326 175.273 174.900 0.079 0.000 1.024 340 G CA 0.622 45.771 45.100 0.082 0.000 0.755 340 G HN 0.282 nan 8.290 nan 0.000 0.507 341 K N -0.739 119.718 120.400 0.095 0.000 2.478 341 K HA 0.205 4.524 4.320 -0.001 0.000 0.205 341 K C 0.351 177.030 176.600 0.133 0.000 1.033 341 K CA -0.860 55.478 56.287 0.086 0.000 1.091 341 K CB 0.998 33.539 32.500 0.067 0.000 0.844 341 K HN 0.281 nan 8.250 nan 0.000 0.507 342 Y N 3.155 123.451 120.300 -0.007 0.000 2.712 342 Y HA -0.091 4.459 4.550 -0.001 0.000 0.333 342 Y C 0.223 176.108 175.900 -0.025 0.000 1.225 342 Y CA 0.238 58.325 58.100 -0.021 0.000 1.499 342 Y CB 0.387 38.827 38.460 -0.033 0.000 1.288 342 Y HN 0.133 nan 8.280 nan 0.000 0.575 343 T N 6.260 120.557 114.554 -0.428 0.000 3.905 343 T HA 0.282 4.632 4.350 -0.001 0.000 0.227 343 T C -2.114 172.315 174.700 -0.451 0.000 1.055 343 T CA -1.096 60.745 62.100 -0.431 0.000 1.607 343 T CB -0.042 68.724 68.868 -0.169 0.000 0.781 343 T HN 0.520 nan 8.240 nan 0.000 0.639 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 62.832 63.100 -0.447 0.000 0.800 344 P CB 0.000 31.369 31.700 -0.551 0.000 0.726