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 1ih8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMQEKIMREL HVKPSIDPKQ EIEDRVNFLK QYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVESIREEGG DAQFIAVRLP HGTQQDEDDA QLALKFIKPD DATA SEQUENCE KSWKFDIKST VSAFSDQYQQ ETGDQLTDFN KGNVKARTRM IAQYAIGGQE DATA SEQUENCE GLLVLGTDHA AEAVTGFFTK YGDGGADLLP LTGLTKRQGR TLLKELGAPE DATA SEQUENCE RLYLKEPTAD LLDEKPQQSD ETELGISYDE IDDYLEGKEV SAKVSEALEK DATA SEQUENCE RYSMTEHKRQ VPASMFDDWW K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.017 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 M N 1.467 121.072 119.600 0.008 0.000 2.229 2 M HA 0.048 4.528 4.480 -0.001 0.000 0.264 2 M C 2.137 178.432 176.300 -0.009 0.000 1.063 2 M CA 2.144 57.456 55.300 0.021 0.000 1.114 2 M CB -0.980 31.658 32.600 0.064 0.000 1.387 2 M HN 0.853 nan 8.290 nan 0.000 0.420 3 Q N -0.088 119.688 119.800 -0.040 0.000 2.084 3 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 3 Q C 1.725 177.570 176.000 -0.259 0.000 0.978 3 Q CA 2.142 57.787 55.803 -0.264 0.000 0.844 3 Q CB -0.140 28.308 28.738 -0.484 0.000 0.898 3 Q HN 0.678 nan 8.270 nan 0.000 0.426 4 E N 0.246 120.347 120.200 -0.165 0.000 2.106 4 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 4 E C 1.925 178.463 176.600 -0.104 0.000 0.984 4 E CA 0.983 57.305 56.400 -0.130 0.000 0.806 4 E CB -0.021 29.627 29.700 -0.088 0.000 0.750 4 E HN 0.253 nan 8.360 nan 0.000 0.458 5 K N 1.208 121.559 120.400 -0.082 0.000 2.025 5 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 5 K C 2.106 178.646 176.600 -0.100 0.000 1.049 5 K CA 0.992 57.242 56.287 -0.061 0.000 0.933 5 K CB -0.040 32.448 32.500 -0.021 0.000 0.714 5 K HN 0.034 nan 8.250 nan 0.000 0.438 6 I N 0.948 121.418 120.570 -0.167 0.000 2.208 6 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 6 I C 2.456 178.451 176.117 -0.203 0.000 1.097 6 I CA 1.335 62.449 61.300 -0.310 0.000 1.363 6 I CB -0.168 37.572 38.000 -0.433 0.000 1.051 6 I HN 0.310 nan 8.210 nan 0.000 0.413 7 M N -0.253 119.246 119.600 -0.168 0.000 2.108 7 M HA -0.219 4.261 4.480 -0.001 0.000 0.261 7 M C 2.474 178.707 176.300 -0.112 0.000 1.066 7 M CA 1.872 57.093 55.300 -0.132 0.000 1.107 7 M CB -0.421 32.093 32.600 -0.143 0.000 1.356 7 M HN 0.117 nan 8.290 nan 0.000 0.406 8 R N 0.128 120.563 120.500 -0.108 0.000 2.066 8 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 8 R C 2.035 178.216 176.300 -0.198 0.000 1.131 8 R CA 1.499 57.539 56.100 -0.101 0.000 0.955 8 R CB -0.425 29.837 30.300 -0.064 0.000 0.851 8 R HN 0.500 nan 8.270 nan 0.000 0.432 9 E N 0.630 120.726 120.200 -0.173 0.000 2.118 9 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 9 E C 1.700 178.067 176.600 -0.388 0.000 0.992 9 E CA 0.934 57.208 56.400 -0.210 0.000 0.804 9 E CB 0.001 29.695 29.700 -0.011 0.000 0.741 9 E HN 0.318 nan 8.360 nan 0.000 0.458 10 L N 0.112 121.183 121.223 -0.253 0.000 2.592 10 L HA 0.069 4.409 4.340 -0.001 0.000 0.227 10 L C -0.125 176.672 176.870 -0.122 0.000 1.127 10 L CA -0.042 54.702 54.840 -0.159 0.000 0.884 10 L CB -0.270 41.786 42.059 -0.005 0.000 1.065 10 L HN 0.267 nan 8.230 nan 0.000 0.457 11 H N -1.667 117.401 119.070 -0.003 0.000 2.862 11 H HA -0.105 4.450 4.556 -0.001 0.000 0.290 11 H C 0.046 175.361 175.328 -0.022 0.000 1.211 11 H CA 0.171 56.207 56.048 -0.020 0.000 1.140 11 H CB -2.182 27.559 29.762 -0.035 0.000 1.341 11 H HN 0.090 nan 8.280 nan 0.000 0.392 12 V N 0.844 120.782 119.914 0.042 0.000 2.607 12 V HA 0.221 4.341 4.120 -0.001 0.000 0.289 12 V C 0.925 177.021 176.094 0.003 0.000 1.053 12 V CA -0.171 62.143 62.300 0.023 0.000 0.996 12 V CB 2.140 33.965 31.823 0.004 0.000 0.995 12 V HN 0.157 nan 8.190 nan 0.000 0.476 13 K N 5.454 125.853 120.400 -0.001 0.000 2.323 13 K HA 0.375 4.695 4.320 -0.001 0.000 0.259 13 K C -1.700 174.887 176.600 -0.021 0.000 0.947 13 K CA -1.708 54.571 56.287 -0.013 0.000 0.819 13 K CB 2.244 34.738 32.500 -0.011 0.000 1.109 13 K HN 0.374 nan 8.250 nan 0.000 0.429 14 P HA -0.188 nan 4.420 nan 0.000 0.216 14 P C -0.006 177.277 177.300 -0.028 0.000 1.150 14 P CA 1.233 64.313 63.100 -0.033 0.000 0.843 14 P CB 0.247 31.924 31.700 -0.039 0.000 0.787 15 S N -0.436 115.248 115.700 -0.025 0.000 2.541 15 S HA 0.698 5.168 4.470 -0.001 0.000 0.280 15 S C -0.238 174.348 174.600 -0.024 0.000 1.112 15 S CA -0.979 57.206 58.200 -0.025 0.000 0.925 15 S CB 1.742 64.928 63.200 -0.023 0.000 1.067 15 S HN 0.152 nan 8.310 nan 0.000 0.479 16 I N -1.102 119.452 120.570 -0.026 0.000 3.002 16 I HA 0.726 4.895 4.170 -0.001 0.000 0.310 16 I C -1.419 174.682 176.117 -0.026 0.000 1.087 16 I CA -0.828 60.456 61.300 -0.026 0.000 1.017 16 I CB 2.122 40.104 38.000 -0.030 0.000 1.226 16 I HN 0.588 nan 8.210 nan 0.000 0.443 17 D N 4.063 124.449 120.400 -0.023 0.000 2.473 17 D HA 0.408 5.047 4.640 -0.001 0.000 0.226 17 D C -1.987 174.299 176.300 -0.022 0.000 1.089 17 D CA -2.389 51.599 54.000 -0.021 0.000 0.883 17 D CB 1.721 42.511 40.800 -0.017 0.000 1.029 17 D HN 0.254 nan 8.370 nan 0.000 0.517 18 P HA -0.214 nan 4.420 nan 0.000 0.217 18 P C 1.122 178.410 177.300 -0.019 0.000 1.162 18 P CA 1.685 64.768 63.100 -0.027 0.000 0.901 18 P CB 0.343 32.024 31.700 -0.031 0.000 0.793 19 K N -0.985 119.407 120.400 -0.014 0.000 2.057 19 K HA -0.215 4.105 4.320 -0.001 0.000 0.207 19 K C 2.326 178.921 176.600 -0.009 0.000 1.049 19 K CA 1.406 57.688 56.287 -0.008 0.000 0.931 19 K CB -0.339 32.158 32.500 -0.006 0.000 0.714 19 K HN 0.044 nan 8.250 nan 0.000 0.440 20 Q N 1.139 120.932 119.800 -0.011 0.000 2.119 20 Q HA -0.132 4.207 4.340 -0.001 0.000 0.201 20 Q C 1.713 177.705 176.000 -0.013 0.000 0.972 20 Q CA 1.465 57.262 55.803 -0.011 0.000 0.847 20 Q CB 0.112 28.843 28.738 -0.011 0.000 0.903 20 Q HN 0.165 nan 8.270 nan 0.000 0.433 21 E N 0.056 120.245 120.200 -0.018 0.000 2.077 21 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 21 E C 2.064 178.652 176.600 -0.019 0.000 0.989 21 E CA 1.137 57.524 56.400 -0.023 0.000 0.800 21 E CB -0.230 29.453 29.700 -0.029 0.000 0.746 21 E HN 0.482 nan 8.360 nan 0.000 0.452 22 I N 1.376 121.936 120.570 -0.016 0.000 2.226 22 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 22 I C 2.341 178.452 176.117 -0.011 0.000 1.100 22 I CA 1.037 62.328 61.300 -0.015 0.000 1.374 22 I CB -0.192 37.802 38.000 -0.010 0.000 1.057 22 I HN -0.009 nan 8.210 nan 0.000 0.413 23 E N 0.825 121.022 120.200 -0.006 0.000 2.051 23 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 23 E C 1.798 178.404 176.600 0.011 0.000 0.991 23 E CA 1.271 57.671 56.400 0.000 0.000 0.799 23 E CB -0.448 29.253 29.700 0.001 0.000 0.748 23 E HN 0.462 nan 8.360 nan 0.000 0.449 24 D N 0.543 120.947 120.400 0.008 0.000 2.104 24 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 24 D C 2.116 178.446 176.300 0.050 0.000 0.994 24 D CA 1.081 55.091 54.000 0.017 0.000 0.830 24 D CB -0.246 40.548 40.800 -0.009 0.000 0.959 24 D HN 0.130 nan 8.370 nan 0.000 0.452 25 R N 0.161 120.680 120.500 0.031 0.000 2.090 25 R HA -0.010 4.330 4.340 -0.001 0.000 0.228 25 R C 2.448 178.791 176.300 0.071 0.000 1.110 25 R CA 0.412 56.552 56.100 0.067 0.000 0.973 25 R CB -0.284 30.020 30.300 0.007 0.000 0.869 25 R HN 0.056 nan 8.270 nan 0.000 0.440 26 V N 1.606 121.526 119.914 0.010 0.000 2.358 26 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 26 V C 1.603 177.703 176.094 0.009 0.000 1.047 26 V CA 1.853 64.137 62.300 -0.026 0.000 1.035 26 V CB -0.574 31.229 31.823 -0.033 0.000 0.658 26 V HN 0.408 nan 8.190 nan 0.000 0.452 27 N N -0.485 118.242 118.700 0.044 0.000 2.166 27 N HA -0.212 4.528 4.740 -0.001 0.000 0.186 27 N C 1.824 177.399 175.510 0.108 0.000 1.019 27 N CA 1.477 54.563 53.050 0.061 0.000 0.856 27 N CB -0.218 38.305 38.487 0.060 0.000 0.993 27 N HN 0.532 nan 8.380 nan 0.000 0.426 28 F N 2.045 121.993 119.950 -0.004 0.000 2.102 28 F HA -0.056 4.470 4.527 -0.001 0.000 0.298 28 F C 1.827 177.665 175.800 0.063 0.000 1.105 28 F CA 1.106 59.117 58.000 0.018 0.000 1.239 28 F CB -0.547 38.439 39.000 -0.024 0.000 0.991 28 F HN -0.070 nan 8.300 nan 0.000 0.474 29 L N 0.347 121.395 121.223 -0.292 0.000 2.042 29 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 29 L C 2.532 179.394 176.870 -0.012 0.000 1.076 29 L CA 1.878 56.518 54.840 -0.333 0.000 0.749 29 L CB -0.799 41.051 42.059 -0.348 0.000 0.893 29 L HN 0.147 nan 8.230 nan 0.000 0.432 30 K N -0.277 120.128 120.400 0.009 0.000 2.002 30 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 30 K C 2.153 178.759 176.600 0.011 0.000 1.048 30 K CA 1.460 57.772 56.287 0.041 0.000 0.930 30 K CB -0.217 32.298 32.500 0.025 0.000 0.714 30 K HN 0.367 nan 8.250 nan 0.000 0.438 31 Q N -0.281 119.521 119.800 0.003 0.000 2.061 31 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 31 Q C 2.044 178.030 176.000 -0.024 0.000 0.984 31 Q CA 1.804 57.612 55.803 0.008 0.000 0.846 31 Q CB -0.259 28.519 28.738 0.067 0.000 0.902 31 Q HN 0.350 nan 8.270 nan 0.000 0.421 32 Y N 0.251 120.438 120.300 -0.189 0.000 2.145 32 Y HA -0.226 4.324 4.550 -0.001 0.000 0.286 32 Y C 2.251 178.079 175.900 -0.121 0.000 1.145 32 Y CA 1.278 59.265 58.100 -0.188 0.000 1.148 32 Y CB -0.222 37.992 38.460 -0.410 0.000 0.981 32 Y HN -0.070 nan 8.280 nan 0.000 0.507 33 V N 0.085 120.028 119.914 0.048 0.000 2.427 33 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 33 V C 2.078 178.089 176.094 -0.139 0.000 1.051 33 V CA 2.113 64.359 62.300 -0.089 0.000 1.048 33 V CB -0.299 31.380 31.823 -0.239 0.000 0.666 33 V HN 0.318 nan 8.190 nan 0.000 0.456 34 K N 0.377 120.715 120.400 -0.102 0.000 2.026 34 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 34 K C 2.109 178.637 176.600 -0.120 0.000 1.048 34 K CA 1.767 57.997 56.287 -0.095 0.000 0.929 34 K CB -0.423 32.041 32.500 -0.061 0.000 0.713 34 K HN 0.372 nan 8.250 nan 0.000 0.439 35 K N 0.303 120.607 120.400 -0.160 0.000 2.026 35 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 35 K C 1.836 178.311 176.600 -0.209 0.000 1.048 35 K CA 2.271 58.447 56.287 -0.185 0.000 0.929 35 K CB -0.781 31.574 32.500 -0.240 0.000 0.713 35 K HN 0.333 nan 8.250 nan 0.000 0.439 36 T N -3.491 110.892 114.554 -0.285 0.000 2.995 36 T HA 0.112 4.462 4.350 -0.001 0.000 0.269 36 T C 1.499 176.115 174.700 -0.141 0.000 1.091 36 T CA 0.828 62.792 62.100 -0.228 0.000 1.128 36 T CB -0.491 68.225 68.868 -0.253 0.000 0.891 36 T HN 0.444 nan 8.240 nan 0.000 0.492 37 G N 1.372 110.090 108.800 -0.135 0.000 2.148 37 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.254 37 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.254 37 G C 0.316 175.149 174.900 -0.112 0.000 0.981 37 G CA 0.069 45.105 45.100 -0.107 0.000 0.670 37 G HN 1.184 nan 8.290 nan 0.000 0.528 38 A N -0.294 122.444 122.820 -0.137 0.000 2.386 38 A HA 0.623 4.943 4.320 -0.001 0.000 0.246 38 A C 1.414 178.883 177.584 -0.191 0.000 1.089 38 A CA 0.821 52.765 52.037 -0.154 0.000 0.790 38 A CB 0.333 19.227 19.000 -0.175 0.000 1.042 38 A HN 0.252 nan 8.150 nan 0.000 0.497 39 K N 0.404 120.694 120.400 -0.184 0.000 2.418 39 K HA 0.215 4.535 4.320 -0.001 0.000 0.195 39 K C 0.908 177.358 176.600 -0.251 0.000 1.035 39 K CA 0.924 57.105 56.287 -0.176 0.000 1.003 39 K CB 0.102 32.527 32.500 -0.126 0.000 0.793 39 K HN 1.025 nan 8.250 nan 0.000 0.494 40 G N 0.328 108.882 108.800 -0.410 0.000 2.403 40 G HA2 0.183 4.143 3.960 -0.001 0.000 0.223 40 G HA3 0.183 4.143 3.960 -0.001 0.000 0.223 40 G C -1.629 172.789 174.900 -0.803 0.000 1.287 40 G CA -1.002 43.719 45.100 -0.632 0.000 0.982 40 G HN 0.019 nan 8.290 nan 0.000 0.471 41 F N -0.976 118.985 119.950 0.018 0.000 2.620 41 F HA 0.841 5.368 4.527 -0.001 0.000 0.320 41 F C 0.052 175.925 175.800 0.121 0.000 1.069 41 F CA -1.110 56.913 58.000 0.039 0.000 0.953 41 F CB 2.317 41.315 39.000 -0.002 0.000 1.322 41 F HN 0.524 nan 8.300 nan 0.000 0.479 42 V N 2.810 122.876 119.914 0.254 0.000 2.841 42 V HA 0.878 4.998 4.120 -0.001 0.000 0.310 42 V C -2.057 174.122 176.094 0.142 0.000 1.090 42 V CA -0.620 61.728 62.300 0.079 0.000 0.930 42 V CB 2.050 33.802 31.823 -0.118 0.000 1.014 42 V HN 0.737 nan 8.190 nan 0.000 0.425 43 L N 5.320 126.632 121.223 0.148 0.000 2.549 43 L HA 0.882 5.222 4.340 -0.001 0.000 0.259 43 L C -0.032 176.886 176.870 0.080 0.000 0.934 43 L CA 0.462 55.386 54.840 0.141 0.000 0.865 43 L CB 2.031 44.243 42.059 0.255 0.000 1.352 43 L HN 0.844 nan 8.230 nan 0.000 0.410 44 G N 4.943 113.778 108.800 0.057 0.000 2.380 44 G HA2 0.488 4.448 3.960 -0.001 0.000 0.262 44 G HA3 0.488 4.448 3.960 -0.001 0.000 0.262 44 G C -0.500 174.447 174.900 0.079 0.000 1.243 44 G CA -0.355 44.781 45.100 0.060 0.000 0.865 44 G HN 0.449 nan 8.290 nan 0.000 0.513 45 I N 3.264 123.881 120.570 0.078 0.000 2.330 45 I HA 0.117 4.286 4.170 -0.001 0.000 0.286 45 I C 1.378 177.544 176.117 0.081 0.000 1.025 45 I CA -0.469 60.884 61.300 0.088 0.000 1.197 45 I CB 0.978 39.030 38.000 0.086 0.000 1.358 45 I HN 0.604 nan 8.210 nan 0.000 0.467 46 S N 3.486 119.233 115.700 0.079 0.000 2.503 46 S HA 0.154 4.624 4.470 -0.001 0.000 0.217 46 S C 1.408 176.050 174.600 0.069 0.000 0.999 46 S CA 0.521 58.766 58.200 0.074 0.000 0.914 46 S CB 0.456 63.700 63.200 0.073 0.000 0.782 46 S HN 0.965 nan 8.310 nan 0.000 0.520 47 G N 0.253 109.096 108.800 0.071 0.000 2.195 47 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.224 47 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.224 47 G C 0.382 175.314 174.900 0.054 0.000 0.990 47 G CA -0.198 44.938 45.100 0.060 0.000 0.639 47 G HN 1.055 nan 8.290 nan 0.000 0.514 48 G N -0.836 108.000 108.800 0.062 0.000 2.502 48 G HA2 0.520 4.480 3.960 -0.001 0.000 0.305 48 G HA3 0.520 4.480 3.960 -0.001 0.000 0.305 48 G C 0.720 175.654 174.900 0.056 0.000 1.190 48 G CA 0.786 45.920 45.100 0.057 0.000 0.933 48 G HN 0.428 nan 8.290 nan 0.000 0.503 49 Q N -0.520 119.305 119.800 0.040 0.000 2.045 49 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 49 Q C 1.691 177.711 176.000 0.034 0.000 0.991 49 Q CA 2.336 58.159 55.803 0.032 0.000 0.851 49 Q CB -0.130 28.602 28.738 -0.010 0.000 0.911 49 Q HN 0.621 nan 8.270 nan 0.000 0.418 50 D N 0.100 120.523 120.400 0.038 0.000 2.104 50 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 50 D C 2.128 178.464 176.300 0.060 0.000 0.994 50 D CA 1.910 55.946 54.000 0.059 0.000 0.830 50 D CB -0.457 40.424 40.800 0.135 0.000 0.959 50 D HN 0.429 nan 8.370 nan 0.000 0.452 51 S N -0.482 115.260 115.700 0.070 0.000 2.428 51 S HA -0.073 4.396 4.470 -0.001 0.000 0.230 51 S C 1.995 176.651 174.600 0.094 0.000 1.014 51 S CA 1.108 59.352 58.200 0.074 0.000 0.957 51 S CB -0.505 62.745 63.200 0.083 0.000 0.784 51 S HN 0.115 nan 8.310 nan 0.000 0.499 52 T N 2.824 117.444 114.554 0.109 0.000 2.777 52 T HA 0.055 4.405 4.350 -0.001 0.000 0.266 52 T C 1.654 176.459 174.700 0.175 0.000 1.040 52 T CA 1.329 63.530 62.100 0.167 0.000 1.141 52 T CB -0.509 68.461 68.868 0.169 0.000 0.868 52 T HN 0.312 nan 8.240 nan 0.000 0.444 53 L N 1.589 122.880 121.223 0.114 0.000 2.027 53 L HA 0.179 4.519 4.340 -0.001 0.000 0.206 53 L C 2.604 179.479 176.870 0.007 0.000 1.074 53 L CA 1.951 56.839 54.840 0.081 0.000 0.745 53 L CB -1.198 40.878 42.059 0.028 0.000 0.898 53 L HN 0.203 nan 8.230 nan 0.000 0.433 54 A N -0.493 122.316 122.820 -0.019 0.000 1.933 54 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 54 A C 2.317 179.790 177.584 -0.185 0.000 1.175 54 A CA 1.533 53.511 52.037 -0.098 0.000 0.628 54 A CB -1.578 17.379 19.000 -0.072 0.000 0.814 54 A HN 0.552 nan 8.150 nan 0.000 0.444 55 G N -0.540 108.212 108.800 -0.080 0.000 2.421 55 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 55 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 55 G C 1.711 176.485 174.900 -0.210 0.000 1.171 55 G CA 1.211 46.260 45.100 -0.084 0.000 0.775 55 G HN 0.498 nan 8.290 nan 0.000 0.543 56 R N 0.425 120.855 120.500 -0.116 0.000 2.096 56 R HA 0.130 4.470 4.340 -0.001 0.000 0.235 56 R C 2.561 178.730 176.300 -0.218 0.000 1.127 56 R CA 0.992 56.976 56.100 -0.194 0.000 0.968 56 R CB -0.781 29.426 30.300 -0.156 0.000 0.861 56 R HN 0.411 nan 8.270 nan 0.000 0.440 57 L N -0.359 120.740 121.223 -0.206 0.000 2.083 57 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 57 L C 2.447 179.105 176.870 -0.352 0.000 1.083 57 L CA 1.361 56.068 54.840 -0.221 0.000 0.752 57 L CB -0.664 41.284 42.059 -0.185 0.000 0.899 57 L HN 0.297 nan 8.230 nan 0.000 0.433 58 A N -0.369 122.107 122.820 -0.573 0.000 1.902 58 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 58 A C 2.221 179.466 177.584 -0.565 0.000 1.181 58 A CA 1.816 53.346 52.037 -0.845 0.000 0.623 58 A CB -0.493 17.612 19.000 -1.492 0.000 0.818 58 A HN 0.384 nan 8.150 nan 0.000 0.443 59 Q N 0.023 119.542 119.800 -0.469 0.000 2.084 59 Q HA -0.046 4.294 4.340 -0.001 0.000 0.202 59 Q C 1.837 177.785 176.000 -0.087 0.000 0.978 59 Q CA 1.637 57.372 55.803 -0.113 0.000 0.844 59 Q CB -0.530 28.207 28.738 -0.001 0.000 0.898 59 Q HN 0.649 nan 8.270 nan 0.000 0.426 60 L N -0.339 120.805 121.223 -0.132 0.000 2.083 60 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 60 L C 2.362 179.196 176.870 -0.061 0.000 1.083 60 L CA 1.031 55.819 54.840 -0.086 0.000 0.752 60 L CB -0.747 41.258 42.059 -0.091 0.000 0.899 60 L HN 0.319 nan 8.230 nan 0.000 0.433 61 A N 0.157 122.925 122.820 -0.087 0.000 1.877 61 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 61 A C 2.306 179.916 177.584 0.045 0.000 1.186 61 A CA 2.085 54.105 52.037 -0.029 0.000 0.620 61 A CB -0.961 17.996 19.000 -0.073 0.000 0.822 61 A HN 0.324 nan 8.150 nan 0.000 0.443 62 V N -2.118 117.842 119.914 0.077 0.000 2.515 62 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 62 V C 1.835 177.952 176.094 0.038 0.000 1.058 62 V CA 2.205 64.556 62.300 0.086 0.000 1.064 62 V CB -1.028 30.872 31.823 0.127 0.000 0.675 62 V HN 0.598 nan 8.190 nan 0.000 0.461 63 E N 0.897 121.110 120.200 0.022 0.000 2.150 63 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 63 E C 2.379 178.981 176.600 0.004 0.000 0.985 63 E CA 1.341 57.747 56.400 0.010 0.000 0.814 63 E CB -0.169 29.530 29.700 -0.001 0.000 0.752 63 E HN 0.676 nan 8.360 nan 0.000 0.466 64 S N 0.675 116.377 115.700 0.002 0.000 2.368 64 S HA -0.091 4.379 4.470 -0.001 0.000 0.224 64 S C 2.004 176.606 174.600 0.003 0.000 1.029 64 S CA 0.608 58.808 58.200 0.001 0.000 0.988 64 S CB -0.104 63.095 63.200 -0.001 0.000 0.838 64 S HN 0.161 nan 8.310 nan 0.000 0.462 65 I N 1.145 121.720 120.570 0.008 0.000 2.179 65 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 65 I C 2.848 178.962 176.117 -0.004 0.000 1.088 65 I CA 1.266 62.567 61.300 0.002 0.000 1.357 65 I CB -0.348 37.653 38.000 0.001 0.000 1.051 65 I HN 0.264 nan 8.210 nan 0.000 0.409 66 R N 0.277 120.777 120.500 -0.001 0.000 2.075 66 R HA -0.176 4.163 4.340 -0.001 0.000 0.232 66 R C 2.293 178.591 176.300 -0.003 0.000 1.126 66 R CA 1.136 57.234 56.100 -0.004 0.000 0.963 66 R CB -0.413 29.887 30.300 0.000 0.000 0.858 66 R HN 0.349 nan 8.270 nan 0.000 0.435 67 E N 1.813 122.012 120.200 -0.001 0.000 2.118 67 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 67 E C 1.343 177.942 176.600 -0.003 0.000 0.992 67 E CA 1.590 57.989 56.400 -0.002 0.000 0.804 67 E CB 0.104 29.804 29.700 -0.001 0.000 0.741 67 E HN 0.574 nan 8.360 nan 0.000 0.458 68 E N -1.276 118.921 120.200 -0.004 0.000 2.489 68 E HA 0.095 4.445 4.350 -0.001 0.000 0.193 68 E C 1.028 177.624 176.600 -0.007 0.000 1.057 68 E CA 0.641 57.038 56.400 -0.005 0.000 0.866 68 E CB 0.181 29.878 29.700 -0.004 0.000 0.916 68 E HN 0.273 nan 8.360 nan 0.000 0.500 69 G N 0.204 109.000 108.800 -0.008 0.000 2.179 69 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 69 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 69 G C 0.426 175.318 174.900 -0.014 0.000 0.990 69 G CA -0.310 44.785 45.100 -0.010 0.000 0.646 69 G HN 0.633 nan 8.290 nan 0.000 0.517 70 G N -0.804 107.986 108.800 -0.016 0.000 2.535 70 G HA2 0.557 4.517 3.960 -0.001 0.000 0.303 70 G HA3 0.557 4.517 3.960 -0.001 0.000 0.303 70 G C -1.104 173.781 174.900 -0.025 0.000 1.237 70 G CA -0.191 44.896 45.100 -0.023 0.000 0.986 70 G HN 0.129 nan 8.290 nan 0.000 0.494 71 D N -0.031 120.347 120.400 -0.036 0.000 2.375 71 D HA 0.617 5.257 4.640 -0.001 0.000 0.247 71 D C -0.183 176.082 176.300 -0.059 0.000 1.061 71 D CA 0.262 54.238 54.000 -0.040 0.000 0.834 71 D CB 1.920 42.696 40.800 -0.040 0.000 1.247 71 D HN 0.630 nan 8.370 nan 0.000 0.489 72 A N 2.231 125.019 122.820 -0.053 0.000 2.599 72 A HA 0.553 4.872 4.320 -0.001 0.000 0.294 72 A C -1.593 175.969 177.584 -0.038 0.000 1.055 72 A CA -0.846 51.145 52.037 -0.077 0.000 0.683 72 A CB 1.766 20.721 19.000 -0.075 0.000 1.278 72 A HN 0.508 nan 8.150 nan 0.000 0.412 73 Q N 0.189 119.961 119.800 -0.046 0.000 2.456 73 Q HA 0.820 5.159 4.340 -0.001 0.000 0.284 73 Q C -1.842 174.221 176.000 0.104 0.000 1.061 73 Q CA -0.782 55.027 55.803 0.010 0.000 0.799 73 Q CB 2.188 30.898 28.738 -0.046 0.000 1.445 73 Q HN 1.161 nan 8.270 nan 0.000 0.411 74 F N 2.226 122.147 119.950 -0.048 0.000 2.507 74 F HA 0.598 5.125 4.527 -0.001 0.000 0.328 74 F C -1.740 173.988 175.800 -0.121 0.000 1.136 74 F CA -1.515 56.471 58.000 -0.022 0.000 0.930 74 F CB 1.253 40.274 39.000 0.035 0.000 1.166 74 F HN 0.608 nan 8.300 nan 0.000 0.436 75 I N 6.336 126.547 120.570 -0.598 0.000 2.328 75 I HA 0.491 4.661 4.170 -0.001 0.000 0.287 75 I C -0.086 175.428 176.117 -1.006 0.000 1.012 75 I CA -0.766 60.036 61.300 -0.831 0.000 1.195 75 I CB 1.261 38.751 38.000 -0.849 0.000 1.350 75 I HN 0.782 nan 8.210 nan 0.000 0.464 76 A N 6.482 128.704 122.820 -0.997 0.000 2.309 76 A HA 0.658 4.978 4.320 -0.001 0.000 0.298 76 A C -0.670 176.767 177.584 -0.245 0.000 1.165 76 A CA -0.411 51.246 52.037 -0.633 0.000 0.821 76 A CB 1.364 20.091 19.000 -0.456 0.000 1.102 76 A HN 0.504 nan 8.150 nan 0.000 0.500 77 V N 4.272 124.131 119.914 -0.091 0.000 2.638 77 V HA 0.496 4.615 4.120 -0.001 0.000 0.306 77 V C -0.751 175.392 176.094 0.081 0.000 1.052 77 V CA -0.960 61.367 62.300 0.045 0.000 0.885 77 V CB 1.788 33.659 31.823 0.080 0.000 0.999 77 V HN 0.964 nan 8.190 nan 0.000 0.424 78 R N 6.090 126.656 120.500 0.110 0.000 2.340 78 R HA 0.451 4.790 4.340 -0.001 0.000 0.300 78 R C -0.638 175.745 176.300 0.138 0.000 1.069 78 R CA -0.196 55.966 56.100 0.104 0.000 0.984 78 R CB 0.918 31.271 30.300 0.088 0.000 1.003 78 R HN 0.698 nan 8.270 nan 0.000 0.459 79 L N 5.286 126.588 121.223 0.131 0.000 2.892 79 L HA 0.276 4.616 4.340 -0.001 0.000 0.251 79 L C -1.959 174.998 176.870 0.145 0.000 1.339 79 L CA -1.552 53.389 54.840 0.168 0.000 0.900 79 L CB 1.205 43.357 42.059 0.154 0.000 1.246 79 L HN 0.242 nan 8.230 nan 0.000 0.524 80 P HA -0.033 nan 4.420 nan 0.000 0.274 80 P C -0.772 176.598 177.300 0.117 0.000 1.231 80 P CA 0.055 63.216 63.100 0.103 0.000 0.790 80 P CB 0.976 32.713 31.700 0.062 0.000 0.951 81 H N 1.829 120.925 119.070 0.043 0.000 2.680 81 H HA 0.312 4.868 4.556 -0.001 0.000 0.260 81 H C 0.970 176.311 175.328 0.022 0.000 1.328 81 H CA 0.692 56.762 56.048 0.036 0.000 1.269 81 H CB -0.580 29.204 29.762 0.037 0.000 1.446 81 H HN 0.823 nan 8.280 nan 0.000 0.527 82 G N 3.554 112.247 108.800 -0.178 0.000 2.531 82 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.274 82 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.274 82 G C -0.314 174.572 174.900 -0.023 0.000 1.159 82 G CA 0.078 45.105 45.100 -0.123 0.000 0.969 82 G HN 0.583 nan 8.290 nan 0.000 0.554 83 T N 1.882 116.440 114.554 0.006 0.000 2.749 83 T HA 0.498 4.847 4.350 -0.001 0.000 0.295 83 T C 0.426 175.156 174.700 0.050 0.000 0.936 83 T CA 0.362 62.476 62.100 0.023 0.000 1.060 83 T CB 1.349 70.228 68.868 0.019 0.000 0.904 83 T HN 0.645 nan 8.240 nan 0.000 0.500 84 Q N 2.907 122.737 119.800 0.050 0.000 2.296 84 Q HA 0.123 4.463 4.340 -0.001 0.000 0.257 84 Q C 1.341 177.370 176.000 0.049 0.000 0.942 84 Q CA -0.662 55.177 55.803 0.061 0.000 0.939 84 Q CB 0.755 29.530 28.738 0.063 0.000 1.198 84 Q HN 0.570 nan 8.270 nan 0.000 0.429 85 Q N 2.625 122.456 119.800 0.050 0.000 2.133 85 Q HA -0.205 4.134 4.340 -0.001 0.000 0.208 85 Q C -0.075 175.947 176.000 0.036 0.000 0.991 85 Q CA 2.089 57.917 55.803 0.042 0.000 0.867 85 Q CB 0.199 28.963 28.738 0.044 0.000 0.911 85 Q HN 0.823 nan 8.270 nan 0.000 0.417 86 D N -0.910 119.514 120.400 0.040 0.000 3.035 86 D HA 0.036 4.676 4.640 -0.001 0.000 0.290 86 D C 0.808 177.129 176.300 0.035 0.000 1.360 86 D CA -0.113 53.908 54.000 0.035 0.000 0.862 86 D CB 0.335 41.157 40.800 0.036 0.000 1.078 86 D HN 0.080 nan 8.370 nan 0.000 0.487 87 E N 1.651 121.872 120.200 0.035 0.000 2.118 87 E HA -0.257 4.093 4.350 -0.001 0.000 0.195 87 E C 1.297 177.916 176.600 0.031 0.000 0.992 87 E CA 1.924 58.346 56.400 0.035 0.000 0.804 87 E CB -0.054 29.665 29.700 0.031 0.000 0.741 87 E HN 0.395 nan 8.360 nan 0.000 0.458 88 D N 0.176 120.591 120.400 0.024 0.000 2.149 88 D HA -0.212 4.427 4.640 -0.001 0.000 0.198 88 D C 1.142 177.454 176.300 0.020 0.000 0.990 88 D CA 1.441 55.453 54.000 0.020 0.000 0.839 88 D CB -0.654 40.154 40.800 0.013 0.000 0.948 88 D HN 0.224 nan 8.370 nan 0.000 0.460 89 D N 0.510 120.922 120.400 0.020 0.000 2.183 89 D HA 0.033 4.673 4.640 -0.001 0.000 0.203 89 D C 2.124 178.444 176.300 0.033 0.000 0.969 89 D CA 1.453 55.463 54.000 0.017 0.000 0.842 89 D CB -0.273 40.535 40.800 0.014 0.000 0.957 89 D HN 0.364 nan 8.370 nan 0.000 0.484 90 A N 0.775 123.620 122.820 0.041 0.000 1.930 90 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 90 A C 2.087 179.705 177.584 0.056 0.000 1.175 90 A CA 1.033 53.103 52.037 0.054 0.000 0.627 90 A CB -0.240 18.793 19.000 0.055 0.000 0.815 90 A HN 0.042 nan 8.150 nan 0.000 0.443 91 Q N -0.855 118.973 119.800 0.046 0.000 2.119 91 Q HA -0.114 4.225 4.340 -0.001 0.000 0.201 91 Q C 2.061 178.092 176.000 0.053 0.000 0.972 91 Q CA 1.203 57.033 55.803 0.045 0.000 0.847 91 Q CB -0.615 28.144 28.738 0.034 0.000 0.903 91 Q HN 0.579 nan 8.270 nan 0.000 0.433 92 L N 0.736 121.987 121.223 0.046 0.000 2.083 92 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 92 L C 2.090 179.017 176.870 0.095 0.000 1.083 92 L CA 1.943 56.813 54.840 0.050 0.000 0.752 92 L CB -0.828 41.239 42.059 0.014 0.000 0.899 92 L HN 0.117 nan 8.230 nan 0.000 0.433 93 A N -0.533 122.346 122.820 0.099 0.000 1.877 93 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 93 A C 2.268 179.959 177.584 0.178 0.000 1.186 93 A CA 1.938 54.072 52.037 0.162 0.000 0.620 93 A CB -0.894 18.183 19.000 0.129 0.000 0.822 93 A HN 0.478 nan 8.150 nan 0.000 0.443 94 L N -0.901 120.390 121.223 0.114 0.000 2.083 94 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 94 L C 2.615 179.534 176.870 0.081 0.000 1.083 94 L CA 1.893 56.783 54.840 0.084 0.000 0.752 94 L CB -0.382 41.711 42.059 0.057 0.000 0.899 94 L HN 0.402 nan 8.230 nan 0.000 0.433 95 K N 0.126 120.584 120.400 0.097 0.000 2.097 95 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 95 K C 1.926 178.607 176.600 0.136 0.000 1.049 95 K CA 1.528 57.872 56.287 0.095 0.000 0.933 95 K CB -0.277 32.276 32.500 0.088 0.000 0.717 95 K HN 0.181 nan 8.250 nan 0.000 0.442 96 F N 0.462 120.427 119.950 0.026 0.000 2.149 96 F HA 0.112 4.639 4.527 -0.001 0.000 0.294 96 F C 1.568 177.393 175.800 0.042 0.000 1.095 96 F CA 1.005 59.022 58.000 0.028 0.000 1.276 96 F CB -0.239 38.774 39.000 0.022 0.000 1.023 96 F HN -0.054 nan 8.300 nan 0.000 0.480 97 I N 0.648 121.090 120.570 -0.213 0.000 2.208 97 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 97 I C 0.863 176.883 176.117 -0.162 0.000 1.097 97 I CA 1.478 62.614 61.300 -0.274 0.000 1.363 97 I CB -0.647 37.366 38.000 0.020 0.000 1.051 97 I HN 0.085 nan 8.210 nan 0.000 0.413 98 K N 0.011 120.374 120.400 -0.062 0.000 3.393 98 K HA -0.144 4.176 4.320 -0.001 0.000 0.272 98 K C -2.263 174.343 176.600 0.010 0.000 1.004 98 K CA -0.200 56.072 56.287 -0.026 0.000 0.764 98 K CB -1.633 30.838 32.500 -0.049 0.000 1.373 98 K HN 0.334 nan 8.250 nan 0.000 0.458 99 P HA -0.007 nan 4.420 nan 0.000 0.272 99 P C 0.221 177.511 177.300 -0.017 0.000 1.223 99 P CA -0.070 63.048 63.100 0.030 0.000 0.784 99 P CB 0.683 32.269 31.700 -0.190 0.000 0.923 100 D N 1.054 121.454 120.400 0.000 0.000 2.123 100 D HA -0.111 4.529 4.640 -0.001 0.000 0.196 100 D C 0.365 176.637 176.300 -0.048 0.000 0.992 100 D CA 1.822 55.816 54.000 -0.011 0.000 0.833 100 D CB 0.175 40.977 40.800 0.002 0.000 0.954 100 D HN 0.484 nan 8.370 nan 0.000 0.455 101 K N -0.511 119.805 120.400 -0.141 0.000 2.427 101 K HA 0.412 4.732 4.320 -0.001 0.000 0.252 101 K C -1.075 175.440 176.600 -0.142 0.000 0.931 101 K CA -0.429 55.796 56.287 -0.102 0.000 0.793 101 K CB 2.817 35.204 32.500 -0.188 0.000 1.211 101 K HN -0.246 nan 8.250 nan 0.000 0.426 102 S N 2.654 118.396 115.700 0.069 0.000 2.594 102 S HA 0.447 4.917 4.470 -0.001 0.000 0.322 102 S C -1.288 173.512 174.600 0.333 0.000 1.085 102 S CA -0.722 57.530 58.200 0.087 0.000 1.116 102 S CB 0.197 63.429 63.200 0.054 0.000 0.979 102 S HN 0.413 nan 8.310 nan 0.000 0.465 103 W N 2.993 124.250 121.300 -0.070 0.000 2.594 103 W HA 0.702 5.362 4.660 -0.001 0.000 0.365 103 W C 0.206 176.727 176.519 0.003 0.000 1.196 103 W CA -1.093 56.236 57.345 -0.027 0.000 1.258 103 W CB 0.713 30.158 29.460 -0.025 0.000 1.405 103 W HN 0.360 nan 8.180 nan 0.000 0.640 104 K N 1.485 122.034 120.400 0.249 0.000 2.542 104 K HA 0.394 4.714 4.320 -0.001 0.000 0.259 104 K C -2.363 174.367 176.600 0.216 0.000 0.932 104 K CA -0.622 55.773 56.287 0.179 0.000 0.820 104 K CB 1.852 34.403 32.500 0.084 0.000 1.345 104 K HN 0.408 nan 8.250 nan 0.000 0.432 105 F N 3.545 123.531 119.950 0.059 0.000 2.730 105 F HA 0.238 4.764 4.527 -0.001 0.000 0.335 105 F C -0.890 174.930 175.800 0.034 0.000 1.212 105 F CA -0.794 57.233 58.000 0.044 0.000 1.016 105 F CB 1.233 40.276 39.000 0.071 0.000 1.290 105 F HN 0.476 nan 8.300 nan 0.000 0.495 106 D N 6.696 126.915 120.400 -0.302 0.000 2.325 106 D HA 0.126 4.766 4.640 -0.001 0.000 0.251 106 D C 1.234 177.387 176.300 -0.245 0.000 1.196 106 D CA -0.084 53.800 54.000 -0.192 0.000 0.866 106 D CB 0.857 41.528 40.800 -0.214 0.000 1.101 106 D HN 0.695 nan 8.370 nan 0.000 0.476 107 I N 1.234 121.842 120.570 0.063 0.000 3.564 107 I HA 0.037 4.207 4.170 -0.001 0.000 0.294 107 I C 1.859 178.020 176.117 0.073 0.000 1.289 107 I CA -0.134 61.286 61.300 0.199 0.000 1.325 107 I CB 0.091 38.277 38.000 0.309 0.000 1.039 107 I HN 0.169 nan 8.210 nan 0.000 0.474 108 K N 2.340 122.650 120.400 -0.149 0.000 2.020 108 K HA -0.223 4.097 4.320 -0.001 0.000 0.212 108 K C 2.431 178.970 176.600 -0.102 0.000 1.050 108 K CA 2.503 58.584 56.287 -0.344 0.000 0.929 108 K CB -0.143 32.037 32.500 -0.533 0.000 0.714 108 K HN 0.599 nan 8.250 nan 0.000 0.443 109 S N -0.502 115.144 115.700 -0.090 0.000 2.383 109 S HA -0.157 4.312 4.470 -0.001 0.000 0.229 109 S C 1.961 176.590 174.600 0.047 0.000 1.030 109 S CA 1.848 60.030 58.200 -0.030 0.000 1.002 109 S CB -0.785 62.379 63.200 -0.060 0.000 0.829 109 S HN 0.338 nan 8.310 nan 0.000 0.467 110 T N 2.091 116.697 114.554 0.087 0.000 2.737 110 T HA 0.035 4.385 4.350 -0.001 0.000 0.265 110 T C 1.931 176.741 174.700 0.183 0.000 1.038 110 T CA 1.348 63.541 62.100 0.155 0.000 1.144 110 T CB -0.553 68.447 68.868 0.220 0.000 0.866 110 T HN 0.295 nan 8.240 nan 0.000 0.434 111 V N 1.552 121.577 119.914 0.184 0.000 2.407 111 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 111 V C 2.699 178.936 176.094 0.237 0.000 1.055 111 V CA 1.679 64.108 62.300 0.215 0.000 1.049 111 V CB -0.749 31.234 31.823 0.266 0.000 0.662 111 V HN 0.424 nan 8.190 nan 0.000 0.455 112 S N 0.188 115.996 115.700 0.180 0.000 2.368 112 S HA -0.147 4.322 4.470 -0.001 0.000 0.225 112 S C 2.248 176.928 174.600 0.134 0.000 1.030 112 S CA 1.383 59.668 58.200 0.142 0.000 0.999 112 S CB -0.466 62.783 63.200 0.081 0.000 0.844 112 S HN 0.651 nan 8.310 nan 0.000 0.459 113 A N 0.908 123.808 122.820 0.133 0.000 1.877 113 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 113 A C 1.918 179.583 177.584 0.136 0.000 1.186 113 A CA 1.510 53.616 52.037 0.114 0.000 0.620 113 A CB -0.886 18.181 19.000 0.112 0.000 0.822 113 A HN 0.512 nan 8.150 nan 0.000 0.443 114 F N 1.239 121.235 119.950 0.076 0.000 2.102 114 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 114 F C 2.589 178.455 175.800 0.110 0.000 1.105 114 F CA 1.983 60.036 58.000 0.088 0.000 1.239 114 F CB -0.274 38.771 39.000 0.076 0.000 0.991 114 F HN 0.200 nan 8.300 nan 0.000 0.474 115 S N 0.218 116.082 115.700 0.274 0.000 2.368 115 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 115 S C 1.550 176.201 174.600 0.086 0.000 1.030 115 S CA 1.500 59.811 58.200 0.185 0.000 0.999 115 S CB -0.483 62.830 63.200 0.187 0.000 0.844 115 S HN 0.449 nan 8.310 nan 0.000 0.459 116 D N 0.870 121.308 120.400 0.063 0.000 2.144 116 D HA -0.084 4.555 4.640 -0.001 0.000 0.200 116 D C 2.109 178.402 176.300 -0.012 0.000 0.978 116 D CA 0.923 54.943 54.000 0.033 0.000 0.833 116 D CB -0.408 40.412 40.800 0.032 0.000 0.961 116 D HN 0.292 nan 8.370 nan 0.000 0.470 117 Q N -0.496 119.268 119.800 -0.060 0.000 2.079 117 Q HA -0.172 4.168 4.340 -0.001 0.000 0.200 117 Q C 1.994 177.896 176.000 -0.165 0.000 0.974 117 Q CA 1.173 56.903 55.803 -0.121 0.000 0.840 117 Q CB -0.510 28.128 28.738 -0.166 0.000 0.898 117 Q HN 0.387 nan 8.270 nan 0.000 0.430 118 Y N 0.593 120.695 120.300 -0.329 0.000 2.128 118 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 118 Y C 2.381 178.205 175.900 -0.126 0.000 1.154 118 Y CA 2.366 60.300 58.100 -0.277 0.000 1.149 118 Y CB -0.161 38.131 38.460 -0.281 0.000 0.976 118 Y HN 0.290 nan 8.280 nan 0.000 0.505 119 Q N -0.126 119.713 119.800 0.064 0.000 2.084 119 Q HA -0.293 4.046 4.340 -0.001 0.000 0.202 119 Q C 2.430 178.396 176.000 -0.056 0.000 0.978 119 Q CA 1.907 57.728 55.803 0.030 0.000 0.844 119 Q CB -0.258 28.519 28.738 0.065 0.000 0.898 119 Q HN 0.681 nan 8.270 nan 0.000 0.426 120 Q N -0.356 119.405 119.800 -0.065 0.000 2.124 120 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 120 Q C 1.538 177.474 176.000 -0.107 0.000 0.977 120 Q CA 1.435 57.196 55.803 -0.070 0.000 0.850 120 Q CB 0.128 28.831 28.738 -0.058 0.000 0.901 120 Q HN 0.400 nan 8.270 nan 0.000 0.429 121 E N -0.246 119.851 120.200 -0.171 0.000 2.112 121 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 121 E C 1.982 178.447 176.600 -0.225 0.000 0.979 121 E CA 1.753 58.034 56.400 -0.199 0.000 0.814 121 E CB 0.127 29.676 29.700 -0.252 0.000 0.762 121 E HN 0.594 nan 8.360 nan 0.000 0.460 122 T N -3.750 110.617 114.554 -0.313 0.000 2.990 122 T HA 0.309 4.658 4.350 -0.001 0.000 0.250 122 T C 1.568 176.188 174.700 -0.134 0.000 1.041 122 T CA 0.838 62.776 62.100 -0.270 0.000 1.010 122 T CB 0.731 69.319 68.868 -0.467 0.000 1.003 122 T HN 0.230 nan 8.240 nan 0.000 0.499 123 G N 1.430 110.171 108.800 -0.098 0.000 2.179 123 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.260 123 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.260 123 G C -0.409 174.495 174.900 0.007 0.000 0.977 123 G CA 0.185 45.264 45.100 -0.035 0.000 0.641 123 G HN 0.616 nan 8.290 nan 0.000 0.533 124 D N 0.341 120.760 120.400 0.030 0.000 2.163 124 D HA 0.449 5.089 4.640 -0.001 0.000 0.248 124 D C 0.165 176.584 176.300 0.198 0.000 1.035 124 D CA -0.222 53.850 54.000 0.121 0.000 0.872 124 D CB 1.390 42.303 40.800 0.188 0.000 1.183 124 D HN 0.382 nan 8.370 nan 0.000 0.445 125 Q N 2.032 121.920 119.800 0.147 0.000 2.278 125 Q HA 0.299 4.638 4.340 -0.001 0.000 0.257 125 Q C -0.354 175.713 176.000 0.113 0.000 0.928 125 Q CA -0.689 55.194 55.803 0.133 0.000 0.932 125 Q CB 0.926 29.714 28.738 0.083 0.000 1.221 125 Q HN 0.423 nan 8.270 nan 0.000 0.434 126 L N 3.498 124.762 121.223 0.069 0.000 2.525 126 L HA 0.019 4.359 4.340 -0.001 0.000 0.278 126 L C 0.931 177.808 176.870 0.011 0.000 1.218 126 L CA 0.088 54.902 54.840 -0.043 0.000 0.878 126 L CB 0.180 42.172 42.059 -0.112 0.000 1.127 126 L HN 0.781 nan 8.230 nan 0.000 0.492 127 T N -1.944 112.623 114.554 0.021 0.000 2.856 127 T HA -0.037 4.313 4.350 -0.001 0.000 0.306 127 T C 0.857 175.590 174.700 0.056 0.000 1.062 127 T CA -0.638 61.497 62.100 0.059 0.000 1.083 127 T CB 0.984 69.911 68.868 0.097 0.000 0.984 127 T HN 0.636 nan 8.240 nan 0.000 0.542 128 D N 0.013 120.456 120.400 0.073 0.000 2.133 128 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 128 D C 1.411 177.754 176.300 0.071 0.000 0.997 128 D CA 0.987 55.023 54.000 0.059 0.000 0.840 128 D CB -0.370 40.472 40.800 0.070 0.000 0.947 128 D HN 0.598 nan 8.370 nan 0.000 0.452 129 F N 1.323 121.259 119.950 -0.023 0.000 2.075 129 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 129 F C 2.062 177.832 175.800 -0.051 0.000 1.113 129 F CA 1.424 59.406 58.000 -0.031 0.000 1.218 129 F CB -0.518 38.470 39.000 -0.020 0.000 0.984 129 F HN -0.064 nan 8.300 nan 0.000 0.472 130 N N 0.738 119.378 118.700 -0.101 0.000 2.166 130 N HA -0.207 4.532 4.740 -0.001 0.000 0.186 130 N C 1.923 177.290 175.510 -0.237 0.000 1.019 130 N CA 1.305 54.218 53.050 -0.229 0.000 0.856 130 N CB -0.500 37.931 38.487 -0.093 0.000 0.993 130 N HN 0.414 nan 8.380 nan 0.000 0.426 131 K N 0.719 121.029 120.400 -0.150 0.000 2.148 131 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 131 K C 1.957 178.449 176.600 -0.181 0.000 1.050 131 K CA 1.176 57.392 56.287 -0.119 0.000 0.942 131 K CB -0.230 32.239 32.500 -0.052 0.000 0.724 131 K HN 0.112 nan 8.250 nan 0.000 0.446 132 G N 1.124 109.789 108.800 -0.224 0.000 2.418 132 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 132 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 132 G C 1.257 175.984 174.900 -0.288 0.000 1.158 132 G CA 0.667 45.620 45.100 -0.245 0.000 0.771 132 G HN 0.308 nan 8.290 nan 0.000 0.545 133 N N 0.371 118.830 118.700 -0.401 0.000 2.309 133 N HA -0.070 4.670 4.740 -0.001 0.000 0.182 133 N C 2.226 177.581 175.510 -0.258 0.000 1.018 133 N CA 0.712 53.548 53.050 -0.356 0.000 0.876 133 N CB -0.235 37.987 38.487 -0.441 0.000 0.972 133 N HN 0.204 nan 8.380 nan 0.000 0.434 134 V N 1.498 121.252 119.914 -0.267 0.000 2.427 134 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 134 V C 2.135 178.113 176.094 -0.194 0.000 1.051 134 V CA 1.415 63.534 62.300 -0.301 0.000 1.048 134 V CB -0.298 31.317 31.823 -0.347 0.000 0.666 134 V HN 0.287 nan 8.190 nan 0.000 0.456 135 K N 0.400 120.711 120.400 -0.148 0.000 2.026 135 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 135 K C 2.336 178.905 176.600 -0.051 0.000 1.048 135 K CA 1.552 57.794 56.287 -0.074 0.000 0.929 135 K CB -0.466 31.961 32.500 -0.122 0.000 0.713 135 K HN 0.455 nan 8.250 nan 0.000 0.439 136 A N 1.525 124.293 122.820 -0.087 0.000 1.933 136 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 136 A C 2.046 179.611 177.584 -0.033 0.000 1.175 136 A CA 1.422 53.427 52.037 -0.054 0.000 0.628 136 A CB -0.371 18.579 19.000 -0.084 0.000 0.814 136 A HN 0.212 nan 8.150 nan 0.000 0.444 137 R N -1.226 119.234 120.500 -0.067 0.000 2.153 137 R HA -0.020 4.320 4.340 -0.001 0.000 0.218 137 R C 2.026 178.301 176.300 -0.040 0.000 1.072 137 R CA 1.468 57.540 56.100 -0.047 0.000 0.990 137 R CB -0.386 29.862 30.300 -0.087 0.000 0.889 137 R HN 0.487 nan 8.270 nan 0.000 0.452 138 T N 0.400 114.927 114.554 -0.045 0.000 2.904 138 T HA -0.035 4.314 4.350 -0.001 0.000 0.267 138 T C 1.658 176.368 174.700 0.016 0.000 1.059 138 T CA 0.869 62.965 62.100 -0.007 0.000 1.137 138 T CB -0.009 68.882 68.868 0.038 0.000 0.879 138 T HN 0.227 nan 8.240 nan 0.000 0.467 139 R N 0.584 121.104 120.500 0.033 0.000 2.115 139 R HA 0.045 4.384 4.340 -0.001 0.000 0.230 139 R C 2.499 178.818 176.300 0.031 0.000 1.111 139 R CA 0.914 57.038 56.100 0.040 0.000 0.976 139 R CB -0.324 30.009 30.300 0.055 0.000 0.870 139 R HN 0.312 nan 8.270 nan 0.000 0.445 140 M N 1.074 120.707 119.600 0.055 0.000 2.086 140 M HA -0.146 4.334 4.480 -0.001 0.000 0.261 140 M C 1.992 178.386 176.300 0.156 0.000 1.067 140 M CA 1.764 57.142 55.300 0.131 0.000 1.116 140 M CB -0.315 32.355 32.600 0.117 0.000 1.348 140 M HN 0.104 nan 8.290 nan 0.000 0.407 141 I N 0.699 121.299 120.570 0.050 0.000 2.208 141 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 141 I C 2.640 178.734 176.117 -0.039 0.000 1.097 141 I CA 1.307 62.618 61.300 0.018 0.000 1.363 141 I CB -0.819 37.165 38.000 -0.026 0.000 1.051 141 I HN 0.347 nan 8.210 nan 0.000 0.413 142 A N 0.315 123.039 122.820 -0.160 0.000 1.883 142 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 142 A C 2.250 179.719 177.584 -0.191 0.000 1.186 142 A CA 1.745 53.554 52.037 -0.381 0.000 0.624 142 A CB -0.667 17.988 19.000 -0.575 0.000 0.822 142 A HN 0.482 nan 8.150 nan 0.000 0.444 143 Q N -1.966 117.783 119.800 -0.085 0.000 2.079 143 Q HA -0.163 4.177 4.340 -0.001 0.000 0.200 143 Q C 1.865 177.781 176.000 -0.139 0.000 0.974 143 Q CA 1.714 57.458 55.803 -0.098 0.000 0.840 143 Q CB -0.286 28.396 28.738 -0.093 0.000 0.898 143 Q HN 0.827 nan 8.270 nan 0.000 0.430 144 Y N -0.005 120.261 120.300 -0.055 0.000 2.352 144 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 144 Y C 2.234 178.109 175.900 -0.042 0.000 1.136 144 Y CA 0.834 58.910 58.100 -0.039 0.000 1.227 144 Y CB -0.116 38.324 38.460 -0.035 0.000 0.991 144 Y HN 0.154 nan 8.280 nan 0.000 0.545 145 A N 0.129 122.981 122.820 0.054 0.000 1.872 145 A HA -0.134 4.185 4.320 -0.001 0.000 0.214 145 A C 2.172 179.769 177.584 0.022 0.000 1.187 145 A CA 1.525 53.575 52.037 0.021 0.000 0.614 145 A CB -0.912 18.061 19.000 -0.046 0.000 0.826 145 A HN 0.430 nan 8.150 nan 0.000 0.442 146 I N -0.125 120.445 120.570 -0.001 0.000 2.208 146 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 146 I C 2.692 178.780 176.117 -0.050 0.000 1.097 146 I CA 1.165 62.478 61.300 0.021 0.000 1.363 146 I CB -0.619 37.368 38.000 -0.021 0.000 1.051 146 I HN 0.410 nan 8.210 nan 0.000 0.413 147 G N 0.426 109.172 108.800 -0.090 0.000 2.421 147 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 147 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 147 G C 1.709 176.586 174.900 -0.039 0.000 1.171 147 G CA 0.861 45.897 45.100 -0.108 0.000 0.775 147 G HN 0.503 nan 8.290 nan 0.000 0.543 148 G N -0.399 108.409 108.800 0.013 0.000 2.408 148 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.217 148 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.217 148 G C 1.822 176.737 174.900 0.026 0.000 1.150 148 G CA 0.818 45.939 45.100 0.035 0.000 0.776 148 G HN 0.386 nan 8.290 nan 0.000 0.542 149 Q N 0.061 119.882 119.800 0.036 0.000 2.123 149 Q HA -0.031 4.309 4.340 -0.001 0.000 0.199 149 Q C 1.922 177.948 176.000 0.042 0.000 0.966 149 Q CA 0.901 56.736 55.803 0.054 0.000 0.845 149 Q CB 0.042 28.839 28.738 0.098 0.000 0.907 149 Q HN 0.433 nan 8.270 nan 0.000 0.439 150 E N -0.909 119.296 120.200 0.009 0.000 2.481 150 E HA 0.136 4.486 4.350 -0.001 0.000 0.198 150 E C 0.659 177.226 176.600 -0.055 0.000 1.027 150 E CA 0.433 56.817 56.400 -0.025 0.000 0.900 150 E CB 0.797 30.439 29.700 -0.096 0.000 0.993 150 E HN 0.424 nan 8.360 nan 0.000 0.482 151 G N 1.863 110.635 108.800 -0.047 0.000 2.225 151 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.264 151 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.264 151 G C 0.061 174.903 174.900 -0.096 0.000 1.060 151 G CA 0.439 45.505 45.100 -0.058 0.000 0.833 151 G HN 0.171 nan 8.290 nan 0.000 0.498 152 L N -1.014 120.143 121.223 -0.109 0.000 2.322 152 L HA 0.736 5.076 4.340 -0.001 0.000 0.269 152 L C 0.870 177.671 176.870 -0.116 0.000 1.012 152 L CA -1.326 53.427 54.840 -0.144 0.000 0.815 152 L CB 1.503 43.472 42.059 -0.149 0.000 1.295 152 L HN 0.003 nan 8.230 nan 0.000 0.438 153 L N 1.335 122.496 121.223 -0.103 0.000 2.334 153 L HA 0.410 4.750 4.340 -0.001 0.000 0.277 153 L C -0.437 176.420 176.870 -0.022 0.000 1.075 153 L CA -0.834 53.993 54.840 -0.022 0.000 0.804 153 L CB 1.821 43.932 42.059 0.087 0.000 1.174 153 L HN 0.244 nan 8.230 nan 0.000 0.438 154 V N 4.489 124.301 119.914 -0.169 0.000 2.385 154 V HA 0.221 4.340 4.120 -0.001 0.000 0.269 154 V C 0.375 176.414 176.094 -0.092 0.000 1.043 154 V CA -0.371 61.782 62.300 -0.246 0.000 0.906 154 V CB 1.104 32.499 31.823 -0.712 0.000 0.995 154 V HN 0.472 nan 8.190 nan 0.000 0.467 155 L N 4.539 125.739 121.223 -0.037 0.000 2.371 155 L HA 0.607 4.947 4.340 -0.001 0.000 0.272 155 L C 0.962 177.800 176.870 -0.052 0.000 1.124 155 L CA 0.235 55.037 54.840 -0.064 0.000 0.816 155 L CB 0.843 42.833 42.059 -0.114 0.000 1.129 155 L HN 0.746 nan 8.230 nan 0.000 0.448 156 G N -0.442 108.323 108.800 -0.058 0.000 2.454 156 G HA2 0.472 4.432 3.960 -0.001 0.000 0.329 156 G HA3 0.472 4.432 3.960 -0.001 0.000 0.329 156 G C 0.377 175.241 174.900 -0.061 0.000 1.177 156 G CA -0.110 44.957 45.100 -0.055 0.000 0.951 156 G HN 0.639 nan 8.290 nan 0.000 0.485 157 T N -1.892 112.624 114.554 -0.063 0.000 3.092 157 T HA 0.153 4.503 4.350 -0.001 0.000 0.258 157 T C 0.378 175.051 174.700 -0.044 0.000 1.031 157 T CA -0.116 61.970 62.100 -0.024 0.000 0.925 157 T CB 0.037 68.917 68.868 0.019 0.000 1.036 157 T HN 0.421 nan 8.240 nan 0.000 0.544 158 D N 2.629 122.925 120.400 -0.174 0.000 2.472 158 D HA 0.246 4.886 4.640 -0.001 0.000 0.237 158 D C 0.157 176.374 176.300 -0.139 0.000 1.141 158 D CA 0.523 54.344 54.000 -0.298 0.000 0.875 158 D CB 0.385 40.942 40.800 -0.406 0.000 1.192 158 D HN 0.779 nan 8.370 nan 0.000 0.450 159 H N 0.073 119.118 119.070 -0.043 0.000 2.942 159 H HA 0.630 5.186 4.556 -0.000 0.000 0.316 159 H C 0.436 175.792 175.328 0.048 0.000 1.323 159 H CA -0.444 55.602 56.048 -0.003 0.000 1.144 159 H CB 0.780 30.539 29.762 -0.004 0.000 1.866 159 H HN 0.201 nan 8.280 nan 0.000 0.545 160 A N 0.592 123.567 122.820 0.257 0.000 1.908 160 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 160 A C 2.295 180.039 177.584 0.267 0.000 1.181 160 A CA 2.333 54.493 52.037 0.206 0.000 0.627 160 A CB -1.556 17.536 19.000 0.153 0.000 0.818 160 A HN 0.949 nan 8.150 nan 0.000 0.445 161 A N -0.707 122.383 122.820 0.450 0.000 2.121 161 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 161 A C 1.947 179.782 177.584 0.419 0.000 1.154 161 A CA 1.720 54.030 52.037 0.455 0.000 0.679 161 A CB -0.341 18.976 19.000 0.527 0.000 0.795 161 A HN 0.750 nan 8.150 nan 0.000 0.458 162 E N -0.684 119.625 120.200 0.182 0.000 2.201 162 E HA 0.173 4.523 4.350 -0.001 0.000 0.193 162 E C 2.024 178.751 176.600 0.210 0.000 0.957 162 E CA 0.633 57.104 56.400 0.118 0.000 0.858 162 E CB -0.178 29.364 29.700 -0.263 0.000 0.816 162 E HN 0.408 nan 8.360 nan 0.000 0.475 163 A N 1.314 124.218 122.820 0.140 0.000 1.902 163 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 163 A C 2.388 180.138 177.584 0.276 0.000 1.181 163 A CA 1.431 53.600 52.037 0.220 0.000 0.623 163 A CB -0.975 18.110 19.000 0.141 0.000 0.818 163 A HN 0.268 nan 8.150 nan 0.000 0.443 164 V N 0.663 120.737 119.914 0.266 0.000 2.469 164 V HA -0.199 3.921 4.120 -0.001 0.000 0.251 164 V C 2.661 178.911 176.094 0.259 0.000 1.064 164 V CA 2.976 65.462 62.300 0.310 0.000 1.066 164 V CB -0.640 31.285 31.823 0.170 0.000 0.667 164 V HN 0.846 nan 8.190 nan 0.000 0.461 165 T N -3.618 111.043 114.554 0.179 0.000 3.037 165 T HA 0.263 4.613 4.350 -0.001 0.000 0.251 165 T C 1.601 176.367 174.700 0.109 0.000 1.079 165 T CA 0.880 63.050 62.100 0.115 0.000 1.067 165 T CB 0.358 69.272 68.868 0.076 0.000 0.948 165 T HN 1.344 nan 8.240 nan 0.000 0.496 166 G N 1.309 110.182 108.800 0.122 0.000 2.179 166 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.257 166 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.257 166 G C -0.142 174.639 174.900 -0.200 0.000 1.010 166 G CA 0.077 45.110 45.100 -0.110 0.000 0.736 166 G HN 0.600 nan 8.290 nan 0.000 0.513 167 F N 2.051 121.977 119.950 -0.040 0.000 2.619 167 F HA 0.575 5.102 4.527 -0.001 0.000 0.350 167 F C 0.389 176.275 175.800 0.142 0.000 1.259 167 F CA -1.227 56.774 58.000 0.002 0.000 1.204 167 F CB -0.744 38.298 39.000 0.070 0.000 1.556 167 F HN 0.358 nan 8.300 nan 0.000 0.650 168 F N 0.010 119.805 119.950 -0.259 0.000 2.770 168 F HA 0.458 4.985 4.527 -0.000 0.000 0.313 168 F C -1.227 174.432 175.800 -0.235 0.000 1.154 168 F CA -1.417 56.430 58.000 -0.254 0.000 0.923 168 F CB 0.380 39.296 39.000 -0.140 0.000 1.301 168 F HN -0.229 nan 8.300 nan 0.000 0.449 169 T N 1.890 116.469 114.554 0.041 0.000 2.729 169 T HA 0.220 4.570 4.350 -0.001 0.000 0.296 169 T C -0.277 174.443 174.700 0.033 0.000 0.928 169 T CA -0.582 61.479 62.100 -0.065 0.000 1.045 169 T CB 0.660 69.474 68.868 -0.090 0.000 0.902 169 T HN 0.787 nan 8.240 nan 0.000 0.500 170 K N 3.283 123.595 120.400 -0.147 0.000 2.453 170 K HA -0.030 4.290 4.320 -0.001 0.000 0.280 170 K C -0.252 176.229 176.600 -0.198 0.000 1.045 170 K CA 0.159 56.288 56.287 -0.264 0.000 1.059 170 K CB -0.228 31.973 32.500 -0.498 0.000 0.901 170 K HN 0.861 nan 8.250 nan 0.000 0.475 171 Y N 0.323 120.658 120.300 0.058 0.000 4.841 171 Y HA -0.342 4.207 4.550 -0.001 0.000 0.242 171 Y C 0.869 176.767 175.900 -0.003 0.000 1.002 171 Y CA -0.155 57.951 58.100 0.009 0.000 2.011 171 Y CB -1.682 36.767 38.460 -0.018 0.000 1.554 171 Y HN 0.867 nan 8.280 nan 0.000 0.618 172 G N 0.656 109.538 108.800 0.137 0.000 3.157 172 G HA2 0.092 4.051 3.960 -0.001 0.000 0.206 172 G HA3 0.092 4.051 3.960 -0.001 0.000 0.206 172 G C 0.723 175.673 174.900 0.083 0.000 1.903 172 G CA 0.427 45.570 45.100 0.072 0.000 0.771 172 G HN 0.206 nan 8.290 nan 0.000 0.750 173 D N 0.702 121.137 120.400 0.059 0.000 2.309 173 D HA 0.000 4.640 4.640 -0.001 0.000 0.212 173 D C 2.055 178.353 176.300 -0.004 0.000 0.968 173 D CA 1.066 55.088 54.000 0.035 0.000 0.882 173 D CB -0.768 40.045 40.800 0.023 0.000 0.918 173 D HN 0.396 nan 8.370 nan 0.000 0.503 174 G N 0.171 109.004 108.800 0.055 0.000 2.712 174 G HA2 0.134 4.094 3.960 -0.001 0.000 0.212 174 G HA3 0.134 4.094 3.960 -0.001 0.000 0.212 174 G C 0.895 175.812 174.900 0.029 0.000 1.142 174 G CA 0.212 45.276 45.100 -0.060 0.000 0.789 174 G HN 0.461 nan 8.290 nan 0.000 0.535 175 G N -0.060 108.816 108.800 0.126 0.000 2.320 175 G HA2 0.671 4.630 3.960 -0.001 0.000 0.300 175 G HA3 0.671 4.630 3.960 -0.001 0.000 0.300 175 G C -0.448 174.587 174.900 0.225 0.000 1.126 175 G CA 0.567 45.778 45.100 0.185 0.000 0.896 175 G HN 0.683 nan 8.290 nan 0.000 0.436 176 A N 2.390 125.337 122.820 0.213 0.000 2.564 176 A HA 0.657 4.977 4.320 -0.001 0.000 0.291 176 A C 0.138 177.831 177.584 0.183 0.000 1.102 176 A CA -0.507 51.649 52.037 0.198 0.000 0.660 176 A CB 0.788 19.816 19.000 0.047 0.000 1.283 176 A HN 0.411 nan 8.150 nan 0.000 0.430 177 D N -0.498 119.964 120.400 0.104 0.000 2.216 177 D HA 0.191 4.831 4.640 -0.001 0.000 0.208 177 D C 0.600 176.859 176.300 -0.067 0.000 0.960 177 D CA 1.808 55.855 54.000 0.077 0.000 0.861 177 D CB 0.208 41.057 40.800 0.082 0.000 0.985 177 D HN 0.613 nan 8.370 nan 0.000 0.493 178 L N -2.355 118.800 121.223 -0.114 0.000 2.465 178 L HA 0.548 4.888 4.340 -0.001 0.000 0.257 178 L C -1.674 175.168 176.870 -0.046 0.000 0.988 178 L CA -1.017 53.725 54.840 -0.164 0.000 0.827 178 L CB 2.156 43.936 42.059 -0.466 0.000 1.397 178 L HN -0.321 nan 8.230 nan 0.000 0.410 179 L N 2.579 123.829 121.223 0.045 0.000 2.345 179 L HA 0.493 4.833 4.340 -0.001 0.000 0.274 179 L C -1.784 175.118 176.870 0.053 0.000 0.999 179 L CA -1.206 53.636 54.840 0.004 0.000 0.849 179 L CB 1.932 43.956 42.059 -0.058 0.000 1.220 179 L HN 0.534 nan 8.230 nan 0.000 0.422 180 P HA 0.015 nan 4.420 nan 0.000 0.240 180 P C 0.959 178.243 177.300 -0.026 0.000 1.190 180 P CA 0.614 63.743 63.100 0.049 0.000 0.781 180 P CB 0.615 32.293 31.700 -0.036 0.000 0.931 181 L N -0.834 120.374 121.223 -0.025 0.000 2.607 181 L HA 0.171 4.511 4.340 -0.001 0.000 0.228 181 L C 0.566 177.447 176.870 0.018 0.000 1.123 181 L CA -0.033 54.807 54.840 0.000 0.000 0.890 181 L CB -0.914 41.175 42.059 0.051 0.000 1.103 181 L HN -0.202 nan 8.230 nan 0.000 0.468 182 T N 1.126 115.661 114.554 -0.031 0.000 2.905 182 T HA 0.208 4.557 4.350 -0.001 0.000 0.299 182 T C 1.297 176.005 174.700 0.014 0.000 1.024 182 T CA 1.295 63.387 62.100 -0.013 0.000 1.151 182 T CB 0.861 69.680 68.868 -0.082 0.000 0.987 182 T HN 0.640 nan 8.240 nan 0.000 0.535 183 G N 2.495 111.345 108.800 0.084 0.000 2.268 183 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.240 183 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.240 183 G C 0.139 175.077 174.900 0.063 0.000 1.010 183 G CA -0.312 44.843 45.100 0.091 0.000 0.618 183 G HN 0.677 nan 8.290 nan 0.000 0.516 184 L N 2.490 123.745 121.223 0.052 0.000 2.380 184 L HA 0.513 4.853 4.340 -0.001 0.000 0.273 184 L C 1.558 178.442 176.870 0.022 0.000 1.138 184 L CA 0.035 54.881 54.840 0.009 0.000 0.832 184 L CB 1.051 43.084 42.059 -0.043 0.000 1.124 184 L HN 0.438 nan 8.230 nan 0.000 0.454 185 T N -1.198 113.352 114.554 -0.006 0.000 2.824 185 T HA 0.181 4.531 4.350 -0.001 0.000 0.277 185 T C 0.891 175.527 174.700 -0.106 0.000 0.975 185 T CA -0.738 61.373 62.100 0.018 0.000 0.966 185 T CB 1.556 70.443 68.868 0.033 0.000 1.054 185 T HN 0.456 nan 8.240 nan 0.000 0.533 186 K N 0.420 120.770 120.400 -0.083 0.000 2.026 186 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 186 K C 2.615 179.105 176.600 -0.184 0.000 1.048 186 K CA 1.672 57.817 56.287 -0.237 0.000 0.929 186 K CB -0.353 31.993 32.500 -0.257 0.000 0.713 186 K HN 0.756 nan 8.250 nan 0.000 0.439 187 R N 0.035 120.478 120.500 -0.095 0.000 2.115 187 R HA -0.102 4.237 4.340 -0.001 0.000 0.230 187 R C 2.065 178.294 176.300 -0.119 0.000 1.111 187 R CA 1.509 57.550 56.100 -0.098 0.000 0.976 187 R CB -0.522 29.746 30.300 -0.053 0.000 0.870 187 R HN 0.236 nan 8.270 nan 0.000 0.445 188 Q N 0.660 120.399 119.800 -0.102 0.000 2.167 188 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 188 Q C 2.283 178.210 176.000 -0.123 0.000 0.970 188 Q CA 1.379 57.124 55.803 -0.097 0.000 0.855 188 Q CB -0.112 28.584 28.738 -0.069 0.000 0.911 188 Q HN 0.656 nan 8.270 nan 0.000 0.438 189 G N 1.059 109.763 108.800 -0.161 0.000 2.418 189 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.217 189 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.217 189 G C 1.374 176.182 174.900 -0.153 0.000 1.158 189 G CA 0.615 45.615 45.100 -0.167 0.000 0.771 189 G HN 0.199 nan 8.290 nan 0.000 0.545 190 R N -0.183 120.202 120.500 -0.192 0.000 2.081 190 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 190 R C 2.588 178.696 176.300 -0.320 0.000 1.131 190 R CA 1.839 57.769 56.100 -0.283 0.000 0.960 190 R CB -0.558 29.548 30.300 -0.324 0.000 0.856 190 R HN 0.302 nan 8.270 nan 0.000 0.436 191 T N 1.395 115.814 114.554 -0.225 0.000 2.759 191 T HA -0.130 4.220 4.350 -0.001 0.000 0.269 191 T C 1.626 176.249 174.700 -0.128 0.000 1.042 191 T CA 1.122 63.116 62.100 -0.178 0.000 1.140 191 T CB -0.096 68.698 68.868 -0.122 0.000 0.864 191 T HN 0.080 nan 8.240 nan 0.000 0.455 192 L N 0.444 121.608 121.223 -0.099 0.000 2.093 192 L HA 0.100 4.440 4.340 -0.001 0.000 0.208 192 L C 2.298 179.156 176.870 -0.021 0.000 1.085 192 L CA 1.250 56.059 54.840 -0.050 0.000 0.755 192 L CB -0.706 41.328 42.059 -0.040 0.000 0.904 192 L HN 0.258 nan 8.230 nan 0.000 0.435 193 L N -0.981 120.217 121.223 -0.041 0.000 2.083 193 L HA -0.263 4.077 4.340 -0.001 0.000 0.209 193 L C 2.525 179.397 176.870 0.004 0.000 1.083 193 L CA 1.313 56.165 54.840 0.019 0.000 0.752 193 L CB -0.434 41.657 42.059 0.054 0.000 0.899 193 L HN 0.261 nan 8.230 nan 0.000 0.433 194 K N -0.271 120.068 120.400 -0.101 0.000 2.026 194 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 194 K C 2.036 178.633 176.600 -0.006 0.000 1.048 194 K CA 1.511 57.758 56.287 -0.067 0.000 0.929 194 K CB -0.087 32.308 32.500 -0.175 0.000 0.713 194 K HN 0.072 nan 8.250 nan 0.000 0.439 195 E N 1.302 121.494 120.200 -0.013 0.000 2.153 195 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 195 E C 1.504 178.137 176.600 0.056 0.000 0.988 195 E CA 1.112 57.519 56.400 0.012 0.000 0.811 195 E CB -0.094 29.605 29.700 -0.001 0.000 0.746 195 E HN 0.231 nan 8.360 nan 0.000 0.466 196 L N -0.984 120.298 121.223 0.098 0.000 2.599 196 L HA 0.212 4.551 4.340 -0.001 0.000 0.230 196 L C 1.278 178.315 176.870 0.277 0.000 1.141 196 L CA 0.352 55.313 54.840 0.201 0.000 0.877 196 L CB -0.187 42.058 42.059 0.310 0.000 1.009 196 L HN 0.395 nan 8.230 nan 0.000 0.447 197 G N 0.553 109.435 108.800 0.137 0.000 2.182 197 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.248 197 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.248 197 G C 0.353 175.193 174.900 -0.100 0.000 1.042 197 G CA 0.056 45.210 45.100 0.090 0.000 0.775 197 G HN 0.495 nan 8.290 nan 0.000 0.501 198 A N 0.580 123.143 122.820 -0.428 0.000 2.386 198 A HA 0.677 4.997 4.320 -0.001 0.000 0.248 198 A C -0.923 176.354 177.584 -0.513 0.000 1.082 198 A CA -0.564 50.819 52.037 -1.090 0.000 0.789 198 A CB 0.311 18.710 19.000 -1.001 0.000 1.025 198 A HN 0.372 nan 8.150 nan 0.000 0.490 199 P HA 0.046 nan 4.420 nan 0.000 0.271 199 P C 0.509 177.481 177.300 -0.546 0.000 1.226 199 P CA 0.057 62.953 63.100 -0.341 0.000 0.765 199 P CB 0.726 32.290 31.700 -0.227 0.000 0.835 200 E N 3.753 123.615 120.200 -0.564 0.000 2.169 200 E HA -0.334 4.016 4.350 -0.001 0.000 0.202 200 E C 1.714 177.773 176.600 -0.903 0.000 1.016 200 E CA 1.168 56.967 56.400 -1.000 0.000 0.817 200 E CB -0.424 29.049 29.700 -0.378 0.000 0.736 200 E HN 0.192 nan 8.360 nan 0.000 0.462 201 R N 1.437 121.662 120.500 -0.458 0.000 2.117 201 R HA -0.095 4.245 4.340 -0.001 0.000 0.243 201 R C 2.279 178.413 176.300 -0.277 0.000 1.143 201 R CA 1.701 57.631 56.100 -0.284 0.000 0.968 201 R CB -0.790 29.408 30.300 -0.169 0.000 0.863 201 R HN 0.426 nan 8.270 nan 0.000 0.444 202 L N 0.198 121.219 121.223 -0.337 0.000 2.353 202 L HA -0.122 4.218 4.340 -0.001 0.000 0.220 202 L C 0.937 177.744 176.870 -0.105 0.000 1.133 202 L CA 1.066 55.788 54.840 -0.197 0.000 0.798 202 L CB -0.344 41.605 42.059 -0.183 0.000 0.922 202 L HN 0.392 nan 8.230 nan 0.000 0.445 203 Y N -3.816 116.436 120.300 -0.080 0.000 2.682 203 Y HA 0.426 4.975 4.550 -0.001 0.000 0.251 203 Y C 1.026 176.891 175.900 -0.058 0.000 1.172 203 Y CA -0.697 57.357 58.100 -0.075 0.000 1.186 203 Y CB -0.756 37.647 38.460 -0.094 0.000 1.216 203 Y HN -0.099 nan 8.280 nan 0.000 0.540 204 L N 1.076 122.335 121.223 0.060 0.000 2.858 204 L HA 0.254 4.593 4.340 -0.001 0.000 0.251 204 L C 0.433 177.322 176.870 0.032 0.000 1.149 204 L CA -0.262 54.619 54.840 0.068 0.000 0.955 204 L CB 0.393 42.459 42.059 0.012 0.000 1.289 204 L HN 0.068 nan 8.230 nan 0.000 0.542 205 K N 0.122 120.532 120.400 0.017 0.000 2.118 205 K HA 0.300 4.620 4.320 -0.001 0.000 0.264 205 K C -0.337 176.288 176.600 0.041 0.000 1.000 205 K CA -0.793 55.507 56.287 0.023 0.000 0.929 205 K CB 1.237 33.745 32.500 0.014 0.000 1.021 205 K HN -0.206 nan 8.250 nan 0.000 0.463 206 E N 2.290 122.522 120.200 0.052 0.000 2.376 206 E HA 0.111 4.461 4.350 -0.001 0.000 0.266 206 E C -2.147 174.506 176.600 0.090 0.000 1.009 206 E CA -1.796 54.650 56.400 0.076 0.000 0.902 206 E CB 0.393 30.140 29.700 0.079 0.000 0.972 206 E HN 0.436 nan 8.360 nan 0.000 0.439 207 P HA 0.035 nan 4.420 nan 0.000 0.268 207 P C -0.441 176.970 177.300 0.184 0.000 1.204 207 P CA 0.340 63.516 63.100 0.127 0.000 0.768 207 P CB 0.687 32.457 31.700 0.117 0.000 0.842 208 T N 0.828 115.486 114.554 0.174 0.000 3.012 208 T HA 0.536 4.886 4.350 -0.001 0.000 0.330 208 T C 0.475 175.281 174.700 0.177 0.000 1.321 208 T CA -0.123 62.090 62.100 0.190 0.000 1.067 208 T CB 0.931 69.881 68.868 0.137 0.000 1.235 208 T HN 0.148 nan 8.240 nan 0.000 0.479 209 A N 2.665 125.603 122.820 0.197 0.000 2.081 209 A HA 0.319 4.639 4.320 -0.001 0.000 0.214 209 A C 0.942 178.574 177.584 0.080 0.000 1.158 209 A CA 1.288 53.398 52.037 0.120 0.000 0.724 209 A CB -0.732 18.309 19.000 0.069 0.000 0.826 209 A HN 1.176 nan 8.150 nan 0.000 0.463 210 D N -1.270 119.186 120.400 0.094 0.000 2.802 210 D HA -0.159 4.481 4.640 -0.001 0.000 0.229 210 D C 0.261 176.578 176.300 0.028 0.000 1.203 210 D CA 0.770 54.810 54.000 0.066 0.000 0.712 210 D CB -1.378 39.462 40.800 0.066 0.000 0.973 210 D HN 0.452 nan 8.370 nan 0.000 0.407 211 L N -0.301 120.929 121.223 0.012 0.000 2.638 211 L HA 0.245 4.585 4.340 -0.001 0.000 0.232 211 L C 0.926 177.756 176.870 -0.066 0.000 1.099 211 L CA -0.254 54.555 54.840 -0.051 0.000 0.883 211 L CB 0.134 42.144 42.059 -0.082 0.000 1.136 211 L HN 0.149 nan 8.230 nan 0.000 0.492 212 L N 0.332 121.552 121.223 -0.006 0.000 2.312 212 L HA 0.198 4.537 4.340 -0.001 0.000 0.281 212 L C 0.759 177.627 176.870 -0.003 0.000 1.070 212 L CA -0.486 54.358 54.840 0.006 0.000 0.805 212 L CB 1.183 43.278 42.059 0.060 0.000 1.174 212 L HN -0.011 nan 8.230 nan 0.000 0.434 213 D N 0.816 121.210 120.400 -0.011 0.000 2.103 213 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 213 D C 1.596 177.915 176.300 0.031 0.000 0.978 213 D CA 1.343 55.349 54.000 0.010 0.000 0.829 213 D CB 0.361 41.172 40.800 0.017 0.000 0.981 213 D HN 0.511 nan 8.370 nan 0.000 0.464 214 E N 0.472 120.693 120.200 0.034 0.000 2.285 214 E HA 0.001 4.351 4.350 -0.001 0.000 0.194 214 E C 0.390 177.014 176.600 0.040 0.000 0.997 214 E CA 0.587 57.010 56.400 0.038 0.000 0.845 214 E CB 0.268 29.991 29.700 0.039 0.000 0.782 214 E HN 0.281 nan 8.360 nan 0.000 0.491 215 K N 1.322 121.749 120.400 0.045 0.000 3.029 215 K HA 0.227 4.547 4.320 -0.001 0.000 0.169 215 K C -2.609 174.023 176.600 0.053 0.000 1.090 215 K CA -1.378 54.938 56.287 0.049 0.000 0.883 215 K CB 1.826 34.359 32.500 0.056 0.000 1.080 215 K HN -0.031 nan 8.250 nan 0.000 0.613 216 P HA -0.038 nan 4.420 nan 0.000 0.272 216 P C -0.238 177.096 177.300 0.057 0.000 1.223 216 P CA 0.281 63.411 63.100 0.049 0.000 0.784 216 P CB 0.809 32.537 31.700 0.047 0.000 0.923 217 Q N -1.934 117.904 119.800 0.064 0.000 2.480 217 Q HA -0.238 4.101 4.340 -0.001 0.000 0.265 217 Q C 0.268 176.317 176.000 0.081 0.000 1.072 217 Q CA 1.030 56.876 55.803 0.071 0.000 1.018 217 Q CB -2.033 26.741 28.738 0.059 0.000 1.433 217 Q HN 0.721 nan 8.270 nan 0.000 0.513 218 Q N 1.471 121.325 119.800 0.091 0.000 2.244 218 Q HA 0.222 4.561 4.340 -0.001 0.000 0.278 218 Q C 0.124 176.197 176.000 0.120 0.000 1.093 218 Q CA 0.467 56.328 55.803 0.098 0.000 0.916 218 Q CB 0.613 29.418 28.738 0.112 0.000 1.159 218 Q HN 0.335 nan 8.270 nan 0.000 0.384 219 S N 3.471 119.227 115.700 0.093 0.000 2.568 219 S HA -0.009 4.460 4.470 -0.001 0.000 0.282 219 S C 0.335 174.987 174.600 0.087 0.000 1.338 219 S CA -0.323 57.939 58.200 0.102 0.000 1.045 219 S CB 0.918 64.162 63.200 0.073 0.000 0.873 219 S HN 0.727 nan 8.310 nan 0.000 0.516 220 D N 1.879 122.354 120.400 0.126 0.000 2.104 220 D HA -0.114 4.526 4.640 -0.001 0.000 0.194 220 D C 1.896 178.054 176.300 -0.237 0.000 0.994 220 D CA 1.814 55.794 54.000 -0.033 0.000 0.830 220 D CB -0.328 40.577 40.800 0.175 0.000 0.959 220 D HN 0.843 nan 8.370 nan 0.000 0.452 221 E N -0.046 120.082 120.200 -0.119 0.000 2.118 221 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 221 E C 2.002 178.517 176.600 -0.141 0.000 0.992 221 E CA 1.206 57.504 56.400 -0.170 0.000 0.804 221 E CB -0.144 29.510 29.700 -0.076 0.000 0.741 221 E HN 0.222 nan 8.360 nan 0.000 0.458 222 T N 0.858 115.363 114.554 -0.081 0.000 2.777 222 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 222 T C 1.834 176.480 174.700 -0.089 0.000 1.040 222 T CA 1.511 63.574 62.100 -0.061 0.000 1.141 222 T CB -0.127 68.732 68.868 -0.015 0.000 0.868 222 T HN 0.090 nan 8.240 nan 0.000 0.444 223 E N 0.771 120.902 120.200 -0.116 0.000 2.106 223 E HA 0.039 4.388 4.350 -0.001 0.000 0.192 223 E C 1.932 178.396 176.600 -0.226 0.000 0.984 223 E CA 0.835 57.157 56.400 -0.129 0.000 0.806 223 E CB -0.328 29.333 29.700 -0.065 0.000 0.750 223 E HN 0.430 nan 8.360 nan 0.000 0.458 224 L N -1.402 119.608 121.223 -0.356 0.000 2.270 224 L HA 0.180 4.520 4.340 -0.001 0.000 0.210 224 L C 1.460 178.201 176.870 -0.215 0.000 1.104 224 L CA 0.493 55.128 54.840 -0.341 0.000 0.804 224 L CB -0.133 41.645 42.059 -0.468 0.000 0.937 224 L HN 0.413 nan 8.230 nan 0.000 0.450 225 G N 1.350 110.042 108.800 -0.179 0.000 2.176 225 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.252 225 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.252 225 G C -0.136 174.683 174.900 -0.135 0.000 1.024 225 G CA 0.576 45.599 45.100 -0.129 0.000 0.755 225 G HN 0.344 nan 8.290 nan 0.000 0.507 226 I N 0.069 120.534 120.570 -0.176 0.000 2.787 226 I HA 0.572 4.741 4.170 -0.001 0.000 0.294 226 I C 0.233 176.220 176.117 -0.217 0.000 1.365 226 I CA -0.303 60.893 61.300 -0.174 0.000 1.029 226 I CB 1.836 39.723 38.000 -0.188 0.000 1.313 226 I HN 0.398 nan 8.210 nan 0.000 0.431 227 S N 4.663 120.271 115.700 -0.154 0.000 2.632 227 S HA 0.334 4.803 4.470 -0.001 0.000 0.271 227 S C 0.573 175.079 174.600 -0.158 0.000 1.260 227 S CA -0.217 57.905 58.200 -0.130 0.000 1.010 227 S CB 1.020 64.200 63.200 -0.033 0.000 0.965 227 S HN 0.628 nan 8.310 nan 0.000 0.534 228 Y N 0.582 120.883 120.300 0.000 0.000 2.352 228 Y HA -0.033 4.517 4.550 -0.001 0.000 0.292 228 Y C 2.108 178.018 175.900 0.017 0.000 1.136 228 Y CA 1.281 59.392 58.100 0.017 0.000 1.227 228 Y CB -0.299 38.177 38.460 0.026 0.000 0.991 228 Y HN 0.672 nan 8.280 nan 0.000 0.545 229 D N -0.055 120.423 120.400 0.131 0.000 2.178 229 D HA -0.139 4.500 4.640 -0.001 0.000 0.202 229 D C 1.732 178.068 176.300 0.059 0.000 0.974 229 D CA 1.216 55.265 54.000 0.082 0.000 0.841 229 D CB -0.007 40.825 40.800 0.053 0.000 0.953 229 D HN 0.513 nan 8.370 nan 0.000 0.478 230 E N 0.184 120.404 120.200 0.032 0.000 2.072 230 E HA -0.044 4.305 4.350 -0.001 0.000 0.190 230 E C 2.369 178.999 176.600 0.051 0.000 0.982 230 E CA 0.275 56.689 56.400 0.024 0.000 0.803 230 E CB 0.141 29.829 29.700 -0.019 0.000 0.755 230 E HN 0.267 nan 8.360 nan 0.000 0.453 231 I N 1.784 122.371 120.570 0.028 0.000 2.179 231 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 231 I C 1.777 177.984 176.117 0.150 0.000 1.088 231 I CA 1.119 62.457 61.300 0.063 0.000 1.357 231 I CB -0.211 37.804 38.000 0.025 0.000 1.051 231 I HN 0.033 nan 8.210 nan 0.000 0.409 232 D N 0.686 121.173 120.400 0.144 0.000 2.144 232 D HA -0.166 4.473 4.640 -0.001 0.000 0.200 232 D C 1.772 178.123 176.300 0.085 0.000 0.978 232 D CA 1.147 55.218 54.000 0.118 0.000 0.833 232 D CB -0.386 40.472 40.800 0.096 0.000 0.961 232 D HN 0.277 nan 8.370 nan 0.000 0.470 233 D N -0.424 120.025 120.400 0.082 0.000 2.117 233 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 233 D C 1.893 178.230 176.300 0.063 0.000 0.987 233 D CA 0.655 54.689 54.000 0.057 0.000 0.829 233 D CB -0.443 40.390 40.800 0.055 0.000 0.961 233 D HN 0.280 nan 8.370 nan 0.000 0.460 234 Y N 1.189 121.482 120.300 -0.012 0.000 2.145 234 Y HA -0.141 4.408 4.550 -0.000 0.000 0.286 234 Y C 2.173 178.056 175.900 -0.029 0.000 1.145 234 Y CA 1.385 59.471 58.100 -0.024 0.000 1.148 234 Y CB -0.336 38.106 38.460 -0.030 0.000 0.981 234 Y HN -0.083 nan 8.280 nan 0.000 0.507 235 L N -0.048 121.232 121.223 0.094 0.000 2.141 235 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 235 L C 1.795 178.624 176.870 -0.067 0.000 1.094 235 L CA 1.535 56.379 54.840 0.006 0.000 0.763 235 L CB -0.444 41.674 42.059 0.098 0.000 0.908 235 L HN 0.260 nan 8.230 nan 0.000 0.437 236 E N -0.153 120.021 120.200 -0.043 0.000 2.494 236 E HA 0.043 4.393 4.350 -0.001 0.000 0.193 236 E C 1.276 177.826 176.600 -0.083 0.000 1.074 236 E CA 0.433 56.803 56.400 -0.050 0.000 0.867 236 E CB 0.139 29.825 29.700 -0.023 0.000 0.924 236 E HN 0.524 nan 8.360 nan 0.000 0.502 237 G N 2.098 110.812 108.800 -0.144 0.000 2.148 237 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.254 237 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.254 237 G C 0.171 175.003 174.900 -0.113 0.000 0.981 237 G CA 0.275 45.277 45.100 -0.162 0.000 0.670 237 G HN 0.187 nan 8.290 nan 0.000 0.528 238 K N 0.343 120.695 120.400 -0.080 0.000 2.180 238 K HA 0.337 4.657 4.320 -0.001 0.000 0.251 238 K C 0.394 176.970 176.600 -0.040 0.000 1.014 238 K CA -0.307 55.953 56.287 -0.045 0.000 0.913 238 K CB 0.673 33.161 32.500 -0.020 0.000 1.008 238 K HN 0.354 nan 8.250 nan 0.000 0.490 239 E N 1.847 122.034 120.200 -0.022 0.000 2.129 239 E HA 0.079 4.429 4.350 -0.001 0.000 0.283 239 E C -0.330 176.277 176.600 0.011 0.000 1.080 239 E CA -0.382 56.011 56.400 -0.010 0.000 0.867 239 E CB 0.748 30.442 29.700 -0.009 0.000 1.056 239 E HN 0.283 nan 8.360 nan 0.000 0.404 240 V N 0.279 120.212 119.914 0.033 0.000 2.994 240 V HA 0.508 4.628 4.120 -0.001 0.000 0.318 240 V C 0.331 176.453 176.094 0.046 0.000 1.085 240 V CA -1.155 61.178 62.300 0.054 0.000 0.998 240 V CB 1.713 33.602 31.823 0.111 0.000 1.063 240 V HN 0.637 nan 8.190 nan 0.000 0.447 241 S N 1.646 117.365 115.700 0.033 0.000 2.573 241 S HA 0.426 4.895 4.470 -0.001 0.000 0.277 241 S C 1.363 175.978 174.600 0.025 0.000 1.346 241 S CA 0.058 58.270 58.200 0.020 0.000 1.034 241 S CB 0.996 64.201 63.200 0.008 0.000 0.879 241 S HN 1.871 nan 8.310 nan 0.000 0.528 242 A N 2.564 125.395 122.820 0.018 0.000 1.978 242 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 242 A C 2.142 179.727 177.584 0.001 0.000 1.170 242 A CA 1.696 53.743 52.037 0.017 0.000 0.636 242 A CB -0.900 18.106 19.000 0.011 0.000 0.810 242 A HN 1.033 nan 8.150 nan 0.000 0.448 243 K N -0.670 119.725 120.400 -0.009 0.000 2.147 243 K HA -0.038 4.282 4.320 -0.001 0.000 0.205 243 K C 1.500 178.072 176.600 -0.045 0.000 1.049 243 K CA 1.547 57.819 56.287 -0.025 0.000 0.936 243 K CB -0.602 31.883 32.500 -0.025 0.000 0.722 243 K HN 0.161 nan 8.250 nan 0.000 0.446 244 V N 1.598 121.488 119.914 -0.040 0.000 2.323 244 V HA -0.208 3.912 4.120 -0.001 0.000 0.244 244 V C 2.294 178.298 176.094 -0.150 0.000 1.041 244 V CA 1.997 64.251 62.300 -0.077 0.000 1.025 244 V CB -0.352 31.455 31.823 -0.026 0.000 0.656 244 V HN 0.398 nan 8.190 nan 0.000 0.451 245 S N -0.533 115.127 115.700 -0.067 0.000 2.359 245 S HA -0.277 4.193 4.470 -0.001 0.000 0.224 245 S C 2.008 176.535 174.600 -0.122 0.000 1.035 245 S CA 1.958 60.111 58.200 -0.079 0.000 1.018 245 S CB -0.313 62.959 63.200 0.120 0.000 0.876 245 S HN 0.742 nan 8.310 nan 0.000 0.448 246 E N 1.164 121.326 120.200 -0.064 0.000 2.051 246 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 246 E C 2.185 178.739 176.600 -0.077 0.000 0.991 246 E CA 1.053 57.423 56.400 -0.050 0.000 0.799 246 E CB -0.273 29.410 29.700 -0.030 0.000 0.748 246 E HN 0.458 nan 8.360 nan 0.000 0.449 247 A N 1.215 123.975 122.820 -0.099 0.000 1.858 247 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 247 A C 2.260 179.765 177.584 -0.133 0.000 1.190 247 A CA 1.352 53.326 52.037 -0.104 0.000 0.617 247 A CB -0.749 18.185 19.000 -0.110 0.000 0.827 247 A HN 0.324 nan 8.150 nan 0.000 0.443 248 L N -1.037 120.048 121.223 -0.232 0.000 2.056 248 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 248 L C 2.582 179.344 176.870 -0.181 0.000 1.078 248 L CA 1.573 56.243 54.840 -0.283 0.000 0.749 248 L CB -0.572 41.124 42.059 -0.605 0.000 0.901 248 L HN 0.468 nan 8.230 nan 0.000 0.433 249 E N 0.001 120.092 120.200 -0.181 0.000 2.150 249 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 249 E C 2.130 178.764 176.600 0.057 0.000 0.985 249 E CA 0.926 57.312 56.400 -0.024 0.000 0.814 249 E CB 0.081 29.779 29.700 -0.004 0.000 0.752 249 E HN 0.306 nan 8.360 nan 0.000 0.466 250 K N 1.054 121.460 120.400 0.010 0.000 2.025 250 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 250 K C 2.116 178.741 176.600 0.042 0.000 1.049 250 K CA 1.065 57.368 56.287 0.026 0.000 0.933 250 K CB 0.087 32.586 32.500 -0.002 0.000 0.714 250 K HN -0.056 nan 8.250 nan 0.000 0.438 251 R N -0.701 119.815 120.500 0.025 0.000 2.081 251 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 251 R C 2.361 178.706 176.300 0.076 0.000 1.131 251 R CA 1.710 57.830 56.100 0.034 0.000 0.960 251 R CB -0.494 29.811 30.300 0.008 0.000 0.856 251 R HN 0.313 nan 8.270 nan 0.000 0.436 252 Y N 0.991 121.280 120.300 -0.019 0.000 2.128 252 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 252 Y C 2.739 178.656 175.900 0.027 0.000 1.154 252 Y CA 1.868 59.970 58.100 0.003 0.000 1.149 252 Y CB -0.471 37.995 38.460 0.009 0.000 0.976 252 Y HN -0.028 nan 8.280 nan 0.000 0.505 253 S N -0.597 115.168 115.700 0.110 0.000 2.368 253 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 253 S C 1.984 176.611 174.600 0.044 0.000 1.030 253 S CA 1.641 59.879 58.200 0.062 0.000 0.999 253 S CB -0.303 62.965 63.200 0.112 0.000 0.844 253 S HN 0.460 nan 8.310 nan 0.000 0.459 254 M N 1.462 121.093 119.600 0.052 0.000 2.296 254 M HA -0.008 4.472 4.480 -0.001 0.000 0.265 254 M C 1.909 178.277 176.300 0.114 0.000 1.064 254 M CA 1.533 56.879 55.300 0.076 0.000 1.109 254 M CB -1.825 30.808 32.600 0.054 0.000 1.396 254 M HN 0.607 nan 8.290 nan 0.000 0.430 255 T N -3.566 110.991 114.554 0.005 0.000 3.186 255 T HA 0.143 4.492 4.350 -0.001 0.000 0.257 255 T C 1.202 175.748 174.700 -0.257 0.000 1.029 255 T CA -0.021 62.018 62.100 -0.101 0.000 0.916 255 T CB 0.175 68.931 68.868 -0.186 0.000 1.041 255 T HN 0.123 nan 8.240 nan 0.000 0.562 256 E N 2.637 122.736 120.200 -0.168 0.000 2.160 256 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 256 E C 2.061 178.385 176.600 -0.460 0.000 0.991 256 E CA 1.590 57.791 56.400 -0.331 0.000 0.810 256 E CB -0.455 29.146 29.700 -0.165 0.000 0.742 256 E HN 0.843 nan 8.360 nan 0.000 0.466 257 H N 0.146 119.074 119.070 -0.237 0.000 2.489 257 H HA -0.033 4.522 4.556 -0.000 0.000 0.295 257 H C 1.279 176.475 175.328 -0.219 0.000 1.082 257 H CA 1.387 57.318 56.048 -0.195 0.000 1.295 257 H CB -0.120 29.743 29.762 0.168 0.000 1.380 257 H HN 0.161 nan 8.280 nan 0.000 0.548 258 K N 0.659 120.570 120.400 -0.816 0.000 2.366 258 K HA 0.072 4.392 4.320 -0.001 0.000 0.198 258 K C 1.692 178.185 176.600 -0.178 0.000 1.044 258 K CA 0.300 56.252 56.287 -0.558 0.000 0.973 258 K CB 0.334 32.382 32.500 -0.754 0.000 0.767 258 K HN 0.306 nan 8.250 nan 0.000 0.475 259 R N 0.340 120.685 120.500 -0.257 0.000 2.393 259 R HA 0.128 4.468 4.340 -0.001 0.000 0.244 259 R C 0.106 176.258 176.300 -0.246 0.000 0.920 259 R CA 0.096 56.096 56.100 -0.167 0.000 1.076 259 R CB 0.558 30.754 30.300 -0.173 0.000 1.119 259 R HN 0.072 nan 8.270 nan 0.000 0.524 260 Q N 0.509 120.105 119.800 -0.341 0.000 2.458 260 Q HA 0.293 4.633 4.340 -0.001 0.000 0.282 260 Q C 0.000 175.966 176.000 -0.056 0.000 1.106 260 Q CA -0.782 54.826 55.803 -0.325 0.000 0.814 260 Q CB 2.283 30.489 28.738 -0.885 0.000 1.425 260 Q HN -0.022 nan 8.270 nan 0.000 0.437 261 V N -1.543 118.417 119.914 0.076 0.000 3.319 261 V HA 0.343 4.462 4.120 -0.001 0.000 0.303 261 V C -2.181 174.073 176.094 0.267 0.000 1.094 261 V CA -1.558 60.845 62.300 0.171 0.000 1.106 261 V CB -0.806 31.119 31.823 0.170 0.000 1.099 261 V HN 0.569 nan 8.190 nan 0.000 0.476 262 P HA 0.194 nan 4.420 nan 0.000 0.264 262 P C -0.255 177.230 177.300 0.309 0.000 1.179 262 P CA 0.707 63.971 63.100 0.272 0.000 0.763 262 P CB 0.072 31.893 31.700 0.203 0.000 0.806 263 A N 2.748 125.733 122.820 0.275 0.000 2.440 263 A HA 0.496 4.815 4.320 -0.001 0.000 0.251 263 A C 0.558 178.137 177.584 -0.007 0.000 1.089 263 A CA 0.247 52.355 52.037 0.118 0.000 0.779 263 A CB -0.191 18.625 19.000 -0.306 0.000 1.022 263 A HN 0.574 nan 8.150 nan 0.000 0.492 264 S N 1.991 117.735 115.700 0.073 0.000 2.671 264 S HA 0.491 4.961 4.470 -0.001 0.000 0.299 264 S C 0.852 175.501 174.600 0.082 0.000 1.116 264 S CA -0.120 58.126 58.200 0.078 0.000 0.912 264 S CB 1.125 64.471 63.200 0.242 0.000 1.130 264 S HN 0.987 nan 8.310 nan 0.000 0.501 265 M N -0.441 119.103 119.600 -0.092 0.000 2.549 265 M HA 0.188 4.667 4.480 -0.001 0.000 0.260 265 M C 0.287 176.435 176.300 -0.253 0.000 1.076 265 M CA 1.432 56.637 55.300 -0.157 0.000 1.090 265 M CB -1.006 31.367 32.600 -0.378 0.000 1.418 265 M HN 0.573 nan 8.290 nan 0.000 0.486 266 F N 0.978 121.005 119.950 0.128 0.000 2.789 266 F HA 0.202 4.729 4.527 -0.001 0.000 0.300 266 F C 0.455 176.301 175.800 0.077 0.000 1.132 266 F CA -0.334 57.717 58.000 0.085 0.000 1.404 266 F CB -0.148 38.899 39.000 0.077 0.000 1.114 266 F HN 0.118 nan 8.300 nan 0.000 0.584 267 D N 0.322 120.862 120.400 0.232 0.000 2.253 267 D HA 0.110 4.750 4.640 -0.001 0.000 0.249 267 D C 0.352 176.509 176.300 -0.239 0.000 1.049 267 D CA 0.017 54.083 54.000 0.110 0.000 0.929 267 D CB 1.360 42.242 40.800 0.136 0.000 1.176 267 D HN 0.090 nan 8.370 nan 0.000 0.437 268 D N 0.236 120.466 120.400 -0.284 0.000 2.474 268 D HA -0.006 4.634 4.640 -0.001 0.000 0.213 268 D C 1.894 177.935 176.300 -0.432 0.000 1.120 268 D CA -0.082 53.631 54.000 -0.479 0.000 0.836 268 D CB 0.313 40.982 40.800 -0.219 0.000 1.019 268 D HN 0.639 nan 8.370 nan 0.000 0.507 269 W N 1.458 122.681 121.300 -0.129 0.000 2.421 269 W HA -0.092 4.567 4.660 -0.001 0.000 0.270 269 W C 1.276 177.803 176.519 0.015 0.000 1.233 269 W CA 0.267 57.597 57.345 -0.025 0.000 1.226 269 W CB -1.146 28.356 29.460 0.069 0.000 1.121 269 W HN 0.117 nan 8.180 nan 0.000 0.579 270 W N 2.002 123.012 121.300 -0.483 0.000 3.077 270 W HA 0.325 4.985 4.660 -0.000 0.000 0.266 270 W C 0.489 176.896 176.519 -0.187 0.000 1.300 270 W CA -0.436 56.671 57.345 -0.396 0.000 1.586 270 W CB -0.837 28.054 29.460 -0.948 0.000 1.103 270 W HN -0.285 nan 8.180 nan 0.000 0.652 271 K N 0.000 119.959 120.400 -0.736 0.000 2.780 271 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 271 K CA 0.000 55.934 56.287 -0.588 0.000 0.838 271 K CB 0.000 32.008 32.500 -0.821 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543