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 3hte_1_C DATA FIRST_RESID 64 DATA SEQUENCE LPTPHEIRNH LDDYVIGQEQ AKKVLAVAVY NHYKRLRNGX XXXXXXXXKS DATA SEQUENCE NILLIGPTGS GKTLLAETLA RLLDVPFTMA DATTLXXXXX XXEDVENIIQ DATA SEQUENCE KLLQKCDYDV QKAQRGIVYI DQIDKISRXX XXXXXXXXXX GEGVQQALLK DATA SEQUENCE LIEGXXXXXX XXXXXXXXXX XXXXVDTSKI LFICGGAFAG LDKVISHRVX DATA SEQUENCE XXXXXXXXXX XXXXXXXXSE GELLAQVEPE DLIKFGLIPE FIGRLPVVAT DATA SEQUENCE LNELSEEALI QILKEPKNAL TKQYQALFNL EGVDLEFRDE ALDAIAKKAM DATA SEQUENCE ARKTGARGLR SIVEAALLDT MYDLPSMEDV EKVVIDESVI DGQSKPLLIY 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 64 L HA 0.000 nan 4.340 nan 0.000 0.249 64 L C 0.000 176.936 176.870 0.109 0.000 1.165 64 L CA 0.000 54.873 54.840 0.055 0.000 0.813 64 L CB 0.000 42.061 42.059 0.003 0.000 0.961 65 P HA 0.195 nan 4.420 nan 0.000 0.271 65 P C -0.262 177.114 177.300 0.126 0.000 1.233 65 P CA 0.299 63.432 63.100 0.055 0.000 0.764 65 P CB 0.720 32.398 31.700 -0.036 0.000 0.825 66 T N 1.466 116.031 114.554 0.019 0.000 2.856 66 T HA 0.116 4.466 4.350 -0.000 0.000 0.306 66 T C -1.701 172.891 174.700 -0.180 0.000 1.062 66 T CA -1.272 60.706 62.100 -0.203 0.000 1.083 66 T CB 0.162 68.949 68.868 -0.136 0.000 0.984 66 T HN 0.116 nan 8.240 nan 0.000 0.542 67 P HA -0.160 nan 4.420 nan 0.000 0.216 67 P C 1.573 178.840 177.300 -0.054 0.000 1.153 67 P CA 1.312 64.323 63.100 -0.148 0.000 0.858 67 P CB -0.132 31.461 31.700 -0.178 0.000 0.789 68 H N -0.069 118.937 119.070 -0.107 0.000 2.319 68 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 68 H C 1.872 177.197 175.328 -0.006 0.000 1.097 68 H CA 1.657 57.675 56.048 -0.049 0.000 1.285 68 H CB -0.109 29.622 29.762 -0.051 0.000 1.368 68 H HN 0.302 nan 8.280 nan 0.000 0.495 69 E N 0.165 120.440 120.200 0.125 0.000 2.072 69 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 69 E C 2.440 179.131 176.600 0.152 0.000 0.985 69 E CA 0.639 57.121 56.400 0.138 0.000 0.801 69 E CB 0.081 29.837 29.700 0.093 0.000 0.750 69 E HN 0.443 nan 8.360 nan 0.000 0.452 70 I N 0.988 121.596 120.570 0.063 0.000 2.179 70 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 70 I C 2.799 178.958 176.117 0.071 0.000 1.088 70 I CA 1.087 62.413 61.300 0.044 0.000 1.357 70 I CB -0.317 37.697 38.000 0.022 0.000 1.051 70 I HN 0.062 nan 8.210 nan 0.000 0.409 71 R N 1.291 121.812 120.500 0.035 0.000 2.081 71 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 71 R C 2.200 178.526 176.300 0.044 0.000 1.131 71 R CA 2.023 58.132 56.100 0.016 0.000 0.960 71 R CB -0.357 29.915 30.300 -0.046 0.000 0.856 71 R HN 0.293 nan 8.270 nan 0.000 0.436 72 N N 0.421 119.160 118.700 0.065 0.000 2.104 72 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 72 N C 1.390 176.924 175.510 0.040 0.000 1.024 72 N CA 1.901 54.980 53.050 0.048 0.000 0.853 72 N CB -0.354 38.170 38.487 0.062 0.000 1.008 72 N HN 0.395 nan 8.380 nan 0.000 0.424 73 H N -0.423 118.671 119.070 0.039 0.000 2.462 73 H HA 0.165 4.721 4.556 -0.000 0.000 0.292 73 H C 1.829 177.236 175.328 0.131 0.000 1.049 73 H CA 0.819 56.916 56.048 0.081 0.000 1.334 73 H CB 0.045 29.841 29.762 0.058 0.000 1.404 73 H HN 0.181 nan 8.280 nan 0.000 0.544 74 L N -0.066 121.262 121.223 0.175 0.000 2.156 74 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 74 L C 1.482 178.423 176.870 0.117 0.000 1.095 74 L CA 0.814 55.728 54.840 0.123 0.000 0.770 74 L CB -0.101 41.989 42.059 0.051 0.000 0.914 74 L HN 0.235 nan 8.230 nan 0.000 0.439 75 D N 0.037 120.479 120.400 0.069 0.000 2.218 75 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 75 D C 1.583 177.892 176.300 0.015 0.000 0.976 75 D CA 1.016 55.033 54.000 0.028 0.000 0.853 75 D CB -0.112 40.688 40.800 -0.000 0.000 0.939 75 D HN 0.233 nan 8.370 nan 0.000 0.481 76 D N -1.242 119.172 120.400 0.023 0.000 2.317 76 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 76 D C 1.296 177.494 176.300 -0.171 0.000 0.966 76 D CA 0.539 54.487 54.000 -0.087 0.000 0.876 76 D CB 0.089 40.802 40.800 -0.146 0.000 0.927 76 D HN 0.340 nan 8.370 nan 0.000 0.519 77 Y N -0.586 119.694 120.300 -0.034 0.000 2.500 77 Y HA 0.197 4.747 4.550 -0.000 0.000 0.284 77 Y C 0.768 176.646 175.900 -0.038 0.000 1.118 77 Y CA 0.121 58.199 58.100 -0.037 0.000 1.241 77 Y CB 0.888 39.322 38.460 -0.043 0.000 1.171 77 Y HN -0.311 nan 8.280 nan 0.000 0.540 78 V N 1.484 121.467 119.914 0.115 0.000 2.823 78 V HA 0.338 4.458 4.120 -0.000 0.000 0.312 78 V C -0.667 175.441 176.094 0.024 0.000 1.072 78 V CA -1.088 61.243 62.300 0.051 0.000 0.937 78 V CB 2.471 34.318 31.823 0.040 0.000 1.013 78 V HN -0.125 nan 8.190 nan 0.000 0.430 79 I N 2.806 123.382 120.570 0.010 0.000 2.437 79 I HA 0.800 4.970 4.170 -0.000 0.000 0.298 79 I C 0.833 176.952 176.117 0.003 0.000 0.984 79 I CA 0.374 61.675 61.300 0.001 0.000 1.214 79 I CB 0.627 38.624 38.000 -0.006 0.000 1.365 79 I HN 0.940 nan 8.210 nan 0.000 0.469 80 G N 5.106 113.906 108.800 0.001 0.000 2.642 80 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.231 80 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.231 80 G C -0.203 174.699 174.900 0.004 0.000 1.338 80 G CA -0.140 44.961 45.100 0.001 0.000 0.883 80 G HN 0.654 nan 8.290 nan 0.000 0.570 81 Q N -1.024 118.779 119.800 0.005 0.000 2.494 81 Q HA -0.194 4.146 4.340 -0.000 0.000 0.272 81 Q C 1.854 177.855 176.000 0.003 0.000 1.145 81 Q CA 2.074 57.882 55.803 0.007 0.000 0.943 81 Q CB -1.713 27.032 28.738 0.012 0.000 1.338 81 Q HN 1.276 nan 8.270 nan 0.000 0.492 82 E N -0.156 120.043 120.200 -0.003 0.000 2.130 82 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 82 E C 1.298 177.890 176.600 -0.012 0.000 0.998 82 E CA 1.475 57.869 56.400 -0.010 0.000 0.806 82 E CB 0.007 29.698 29.700 -0.015 0.000 0.738 82 E HN 0.468 nan 8.360 nan 0.000 0.459 83 Q N 0.609 120.405 119.800 -0.006 0.000 2.016 83 Q HA 0.042 4.382 4.340 -0.000 0.000 0.200 83 Q C 2.328 178.329 176.000 0.001 0.000 0.978 83 Q CA 1.831 57.631 55.803 -0.005 0.000 0.833 83 Q CB -0.531 28.206 28.738 -0.001 0.000 0.895 83 Q HN 0.462 nan 8.270 nan 0.000 0.427 84 A N 1.325 124.150 122.820 0.008 0.000 1.940 84 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 84 A C 2.060 179.654 177.584 0.016 0.000 1.176 84 A CA 1.900 53.947 52.037 0.017 0.000 0.631 84 A CB -0.335 18.680 19.000 0.024 0.000 0.814 84 A HN 0.322 nan 8.150 nan 0.000 0.446 85 K N -0.188 120.217 120.400 0.008 0.000 2.057 85 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 85 K C 2.485 179.084 176.600 -0.002 0.000 1.050 85 K CA 1.608 57.898 56.287 0.005 0.000 0.935 85 K CB -0.302 32.198 32.500 0.001 0.000 0.715 85 K HN 0.428 nan 8.250 nan 0.000 0.439 86 K N 1.214 121.605 120.400 -0.015 0.000 2.103 86 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 86 K C 2.172 178.769 176.600 -0.004 0.000 1.048 86 K CA 1.922 58.192 56.287 -0.028 0.000 0.930 86 K CB -1.231 31.246 32.500 -0.038 0.000 0.716 86 K HN 0.028 nan 8.250 nan 0.000 0.444 87 V N 0.638 120.558 119.914 0.010 0.000 2.323 87 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 87 V C 2.484 178.604 176.094 0.043 0.000 1.041 87 V CA 1.337 63.652 62.300 0.026 0.000 1.025 87 V CB -0.396 31.442 31.823 0.025 0.000 0.656 87 V HN 0.426 nan 8.190 nan 0.000 0.451 88 L N 0.642 121.890 121.223 0.041 0.000 2.042 88 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 88 L C 2.631 179.542 176.870 0.068 0.000 1.076 88 L CA 2.272 57.145 54.840 0.054 0.000 0.749 88 L CB -1.437 40.647 42.059 0.042 0.000 0.893 88 L HN 0.305 nan 8.230 nan 0.000 0.432 89 A N -1.022 121.828 122.820 0.050 0.000 1.883 89 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 89 A C 2.393 180.041 177.584 0.108 0.000 1.186 89 A CA 2.160 54.232 52.037 0.058 0.000 0.624 89 A CB -0.951 18.054 19.000 0.009 0.000 0.822 89 A HN 0.220 nan 8.150 nan 0.000 0.444 90 V N -0.289 119.678 119.914 0.089 0.000 2.323 90 V HA -0.182 3.937 4.120 -0.000 0.000 0.244 90 V C 3.062 179.264 176.094 0.179 0.000 1.041 90 V CA 1.799 64.178 62.300 0.132 0.000 1.025 90 V CB -1.319 30.554 31.823 0.083 0.000 0.656 90 V HN 0.623 nan 8.190 nan 0.000 0.451 91 A N -0.040 122.861 122.820 0.134 0.000 1.883 91 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 91 A C 2.411 180.104 177.584 0.182 0.000 1.186 91 A CA 2.357 54.474 52.037 0.133 0.000 0.624 91 A CB -0.805 18.251 19.000 0.094 0.000 0.822 91 A HN 0.324 nan 8.150 nan 0.000 0.444 92 V N -1.581 118.451 119.914 0.196 0.000 2.307 92 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 92 V C 2.339 178.660 176.094 0.380 0.000 1.045 92 V CA 2.106 64.575 62.300 0.280 0.000 1.024 92 V CB -1.014 30.942 31.823 0.221 0.000 0.651 92 V HN 0.697 nan 8.190 nan 0.000 0.449 93 Y N 2.064 122.469 120.300 0.175 0.000 2.128 93 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 93 Y C 2.497 178.494 175.900 0.161 0.000 1.154 93 Y CA 2.220 60.409 58.100 0.149 0.000 1.149 93 Y CB -0.404 38.109 38.460 0.089 0.000 0.976 93 Y HN 0.319 nan 8.280 nan 0.000 0.505 94 N N -0.817 117.996 118.700 0.189 0.000 2.166 94 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 94 N C 2.018 177.547 175.510 0.031 0.000 1.019 94 N CA 1.588 54.681 53.050 0.072 0.000 0.856 94 N CB -0.876 37.688 38.487 0.129 0.000 0.993 94 N HN 0.590 nan 8.380 nan 0.000 0.426 95 H N -0.335 118.740 119.070 0.009 0.000 2.293 95 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 95 H C 1.258 176.489 175.328 -0.163 0.000 1.082 95 H CA 1.568 57.567 56.048 -0.083 0.000 1.308 95 H CB -0.173 29.521 29.762 -0.114 0.000 1.375 95 H HN 0.257 nan 8.280 nan 0.000 0.495 96 Y N 0.592 120.836 120.300 -0.093 0.000 2.395 96 Y HA -0.053 4.497 4.550 -0.000 0.000 0.293 96 Y C 2.934 178.702 175.900 -0.220 0.000 1.123 96 Y CA 1.453 59.454 58.100 -0.165 0.000 1.227 96 Y CB -0.182 38.255 38.460 -0.039 0.000 1.012 96 Y HN 0.312 nan 8.280 nan 0.000 0.552 97 K N 0.963 121.275 120.400 -0.147 0.000 2.148 97 K HA -0.044 4.275 4.320 -0.000 0.000 0.204 97 K C 2.176 178.682 176.600 -0.156 0.000 1.050 97 K CA 1.531 57.677 56.287 -0.235 0.000 0.942 97 K CB -1.411 30.825 32.500 -0.439 0.000 0.724 97 K HN 0.427 nan 8.250 nan 0.000 0.446 98 R N 0.671 121.076 120.500 -0.158 0.000 2.153 98 R HA 0.340 4.680 4.340 -0.000 0.000 0.218 98 R C 2.428 178.637 176.300 -0.151 0.000 1.072 98 R CA 1.151 57.170 56.100 -0.135 0.000 0.990 98 R CB -0.894 29.330 30.300 -0.127 0.000 0.889 98 R HN 0.490 nan 8.270 nan 0.000 0.452 99 L N -0.056 121.041 121.223 -0.210 0.000 2.072 99 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 99 L C 3.435 180.246 176.870 -0.098 0.000 1.079 99 L CA 1.473 56.202 54.840 -0.186 0.000 0.752 99 L CB -0.466 41.433 42.059 -0.267 0.000 0.906 99 L HN 0.541 nan 8.230 nan 0.000 0.436 100 R N 0.415 120.869 120.500 -0.075 0.000 2.115 100 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 100 R C 1.768 178.042 176.300 -0.043 0.000 1.111 100 R CA 1.742 57.815 56.100 -0.044 0.000 0.976 100 R CB -2.246 28.032 30.300 -0.036 0.000 0.870 100 R HN 0.660 nan 8.270 nan 0.000 0.445 101 N N -0.094 118.574 118.700 -0.055 0.000 2.373 101 N HA 0.359 5.099 4.740 -0.000 0.000 0.181 101 N C 1.585 177.072 175.510 -0.040 0.000 1.082 101 N CA 1.053 54.078 53.050 -0.042 0.000 0.885 101 N CB -0.120 38.342 38.487 -0.042 0.000 0.977 101 N HN 1.196 nan 8.380 nan 0.000 0.462 113 S N 0.442 116.197 115.700 0.092 0.000 2.473 113 S HA 0.833 5.303 4.470 -0.000 0.000 0.307 113 S C -0.449 174.206 174.600 0.092 0.000 1.094 113 S CA -0.641 57.608 58.200 0.081 0.000 1.070 113 S CB 1.427 64.672 63.200 0.075 0.000 1.019 113 S HN 0.321 nan 8.310 nan 0.000 0.480 114 N N 1.347 120.089 118.700 0.070 0.000 2.906 114 N HA 0.671 5.411 4.740 -0.000 0.000 0.327 114 N C -0.876 174.668 175.510 0.057 0.000 1.344 114 N CA -0.875 52.215 53.050 0.067 0.000 0.823 114 N CB 0.536 39.083 38.487 0.099 0.000 1.351 114 N HN 0.689 nan 8.380 nan 0.000 0.604 115 I N 0.497 121.107 120.570 0.067 0.000 2.689 115 I HA 0.400 4.570 4.170 -0.000 0.000 0.299 115 I C -1.164 174.999 176.117 0.076 0.000 1.059 115 I CA -1.008 60.333 61.300 0.069 0.000 1.055 115 I CB 2.228 40.277 38.000 0.081 0.000 1.243 115 I HN 0.155 nan 8.210 nan 0.000 0.425 116 L N 6.648 127.909 121.223 0.064 0.000 2.342 116 L HA 0.512 4.852 4.340 -0.000 0.000 0.276 116 L C -1.344 175.579 176.870 0.088 0.000 0.997 116 L CA -0.173 54.710 54.840 0.071 0.000 0.838 116 L CB 1.150 43.227 42.059 0.031 0.000 1.224 116 L HN 0.483 nan 8.230 nan 0.000 0.416 117 L N 6.535 127.845 121.223 0.144 0.000 2.260 117 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 117 L C -0.498 176.492 176.870 0.201 0.000 1.057 117 L CA -0.129 54.810 54.840 0.165 0.000 0.811 117 L CB 0.947 43.144 42.059 0.230 0.000 1.184 117 L HN 0.596 nan 8.230 nan 0.000 0.429 118 I N 3.594 124.249 120.570 0.142 0.000 2.382 118 I HA 0.601 4.771 4.170 -0.000 0.000 0.285 118 I C 0.349 176.550 176.117 0.141 0.000 1.007 118 I CA -0.244 61.162 61.300 0.177 0.000 1.142 118 I CB 1.626 39.626 38.000 -0.001 0.000 1.289 118 I HN 0.647 nan 8.210 nan 0.000 0.453 119 G N 6.181 115.083 108.800 0.170 0.000 2.632 119 G HA2 0.526 4.485 3.960 -0.000 0.000 0.292 119 G HA3 0.526 4.485 3.960 -0.000 0.000 0.292 119 G C -3.300 171.665 174.900 0.108 0.000 1.465 119 G CA -1.026 44.143 45.100 0.115 0.000 0.824 119 G HN 0.164 nan 8.290 nan 0.000 0.509 120 P HA 0.227 nan 4.420 nan 0.000 0.270 120 P C 0.347 177.680 177.300 0.055 0.000 1.227 120 P CA 0.087 63.224 63.100 0.061 0.000 0.788 120 P CB 0.338 32.065 31.700 0.046 0.000 0.926 121 T N 1.168 115.748 114.554 0.043 0.000 2.853 121 T HA 0.379 4.728 4.350 -0.000 0.000 0.298 121 T C 1.209 175.927 174.700 0.031 0.000 0.978 121 T CA 1.046 63.169 62.100 0.038 0.000 1.152 121 T CB -0.348 68.536 68.868 0.027 0.000 0.914 121 T HN 0.822 nan 8.240 nan 0.000 0.539 122 G N 2.317 111.136 108.800 0.031 0.000 2.132 122 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.228 122 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.228 122 G C 0.915 175.826 174.900 0.020 0.000 1.000 122 G CA 0.360 45.472 45.100 0.020 0.000 0.693 122 G HN 0.964 nan 8.290 nan 0.000 0.515 123 S N -1.179 114.538 115.700 0.029 0.000 2.524 123 S HA 0.459 4.929 4.470 -0.000 0.000 0.216 123 S C 1.994 176.606 174.600 0.021 0.000 0.987 123 S CA 1.277 59.494 58.200 0.028 0.000 0.909 123 S CB 0.605 63.830 63.200 0.041 0.000 0.781 123 S HN 2.289 nan 8.310 nan 0.000 0.521 124 G N 1.398 110.206 108.800 0.013 0.000 2.205 124 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.180 124 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.180 124 G C 0.767 175.651 174.900 -0.027 0.000 1.004 124 G CA 0.126 45.222 45.100 -0.007 0.000 0.670 124 G HN 0.419 nan 8.290 nan 0.000 0.496 125 K N 0.071 120.474 120.400 0.005 0.000 2.032 125 K HA -0.167 4.153 4.320 -0.000 0.000 0.218 125 K C 2.493 178.978 176.600 -0.190 0.000 1.054 125 K CA 2.215 58.512 56.287 0.017 0.000 0.941 125 K CB -0.513 32.082 32.500 0.158 0.000 0.720 125 K HN 0.359 nan 8.250 nan 0.000 0.449 126 T N 1.821 116.219 114.554 -0.260 0.000 2.746 126 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 126 T C 1.796 176.286 174.700 -0.349 0.000 1.039 126 T CA 0.946 62.749 62.100 -0.496 0.000 1.142 126 T CB -0.212 68.518 68.868 -0.230 0.000 0.866 126 T HN 0.062 nan 8.240 nan 0.000 0.444 127 L N 1.048 122.149 121.223 -0.203 0.000 2.017 127 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 127 L C 2.200 178.938 176.870 -0.220 0.000 1.073 127 L CA 1.523 56.259 54.840 -0.173 0.000 0.745 127 L CB -0.796 41.218 42.059 -0.076 0.000 0.894 127 L HN 0.244 nan 8.230 nan 0.000 0.432 128 L N -0.812 120.310 121.223 -0.168 0.000 2.013 128 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 128 L C 2.671 179.414 176.870 -0.212 0.000 1.073 128 L CA 1.436 56.188 54.840 -0.147 0.000 0.753 128 L CB -1.076 40.942 42.059 -0.069 0.000 0.890 128 L HN 0.393 nan 8.230 nan 0.000 0.432 129 A N -0.226 122.444 122.820 -0.250 0.000 1.883 129 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 129 A C 2.268 179.489 177.584 -0.605 0.000 1.186 129 A CA 2.045 53.940 52.037 -0.236 0.000 0.624 129 A CB -0.638 18.269 19.000 -0.155 0.000 0.822 129 A HN 0.485 nan 8.150 nan 0.000 0.444 130 E N -1.077 118.616 120.200 -0.846 0.000 2.153 130 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 130 E C 1.928 178.096 176.600 -0.721 0.000 0.988 130 E CA 1.540 57.245 56.400 -1.159 0.000 0.811 130 E CB -0.077 29.207 29.700 -0.694 0.000 0.746 130 E HN 0.605 nan 8.360 nan 0.000 0.466 131 T N 0.599 114.827 114.554 -0.544 0.000 2.698 131 T HA -0.109 4.241 4.350 -0.000 0.000 0.260 131 T C 2.103 176.550 174.700 -0.422 0.000 1.044 131 T CA 1.631 63.389 62.100 -0.570 0.000 1.149 131 T CB -0.557 67.970 68.868 -0.568 0.000 0.864 131 T HN 0.284 nan 8.240 nan 0.000 0.419 132 L N 0.900 121.947 121.223 -0.295 0.000 2.353 132 L HA 0.418 4.758 4.340 -0.000 0.000 0.220 132 L C 2.778 179.541 176.870 -0.179 0.000 1.133 132 L CA 2.004 56.732 54.840 -0.187 0.000 0.798 132 L CB -2.050 39.952 42.059 -0.094 0.000 0.922 132 L HN 0.530 nan 8.230 nan 0.000 0.445 133 A N -0.265 122.417 122.820 -0.231 0.000 1.930 133 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 133 A C 2.746 180.233 177.584 -0.161 0.000 1.176 133 A CA 2.087 54.034 52.037 -0.150 0.000 0.632 133 A CB -0.652 18.244 19.000 -0.173 0.000 0.819 133 A HN 0.809 nan 8.150 nan 0.000 0.445 134 R N 0.282 120.641 120.500 -0.235 0.000 2.066 134 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 134 R C 2.011 178.217 176.300 -0.156 0.000 1.131 134 R CA 1.682 57.671 56.100 -0.185 0.000 0.955 134 R CB -1.834 28.326 30.300 -0.233 0.000 0.851 134 R HN 0.988 nan 8.270 nan 0.000 0.432 135 L N -1.425 119.683 121.223 -0.192 0.000 2.622 135 L HA 0.303 4.643 4.340 -0.000 0.000 0.233 135 L C 1.376 178.126 176.870 -0.200 0.000 1.156 135 L CA 1.182 55.909 54.840 -0.188 0.000 0.866 135 L CB 0.018 41.947 42.059 -0.216 0.000 0.980 135 L HN 0.225 nan 8.230 nan 0.000 0.448 136 L N 0.781 121.891 121.223 -0.187 0.000 3.122 136 L HA 0.163 4.503 4.340 -0.000 0.000 0.274 136 L C 0.068 176.843 176.870 -0.159 0.000 1.222 136 L CA -0.088 54.621 54.840 -0.219 0.000 1.028 136 L CB -0.172 41.688 42.059 -0.332 0.000 1.386 136 L HN 0.467 nan 8.230 nan 0.000 0.578 137 D N 0.256 120.591 120.400 -0.109 0.000 2.730 137 D HA -0.201 4.439 4.640 -0.000 0.000 0.227 137 D C -0.391 175.885 176.300 -0.039 0.000 1.196 137 D CA 0.220 54.182 54.000 -0.063 0.000 0.620 137 D CB -1.571 39.199 40.800 -0.049 0.000 1.012 137 D HN 0.060 nan 8.370 nan 0.000 0.411 138 V N 0.935 120.832 119.914 -0.029 0.000 2.555 138 V HA 0.380 4.500 4.120 -0.000 0.000 0.302 138 V C -1.755 174.380 176.094 0.068 0.000 1.038 138 V CA -1.617 60.702 62.300 0.031 0.000 0.887 138 V CB 1.971 33.836 31.823 0.070 0.000 0.991 138 V HN 0.110 nan 8.190 nan 0.000 0.434 139 P HA 0.039 nan 4.420 nan 0.000 0.262 139 P C -1.094 176.282 177.300 0.126 0.000 1.182 139 P CA 0.367 63.508 63.100 0.068 0.000 0.761 139 P CB 0.288 31.998 31.700 0.017 0.000 0.795 140 F N 2.205 122.133 119.950 -0.036 0.000 2.551 140 F HA 0.601 5.128 4.527 -0.000 0.000 0.316 140 F C -0.635 175.147 175.800 -0.030 0.000 1.089 140 F CA -0.287 57.691 58.000 -0.036 0.000 0.915 140 F CB 2.464 41.440 39.000 -0.040 0.000 1.186 140 F HN 0.293 nan 8.300 nan 0.000 0.456 141 T N 6.578 120.586 114.554 -0.909 0.000 2.993 141 T HA 0.550 4.900 4.350 -0.000 0.000 0.312 141 T C -1.030 173.230 174.700 -0.733 0.000 1.115 141 T CA -0.618 61.122 62.100 -0.600 0.000 1.027 141 T CB 0.934 69.622 68.868 -0.301 0.000 1.116 141 T HN 0.687 nan 8.240 nan 0.000 0.464 142 M N 2.978 122.370 119.600 -0.347 0.000 2.528 142 M HA 0.821 5.301 4.480 -0.000 0.000 0.318 142 M C -0.253 176.018 176.300 -0.049 0.000 1.195 142 M CA -0.769 54.462 55.300 -0.116 0.000 1.000 142 M CB 1.964 34.611 32.600 0.079 0.000 1.615 142 M HN 0.830 nan 8.290 nan 0.000 0.469 143 A N 1.238 124.060 122.820 0.003 0.000 2.604 143 A HA 0.600 4.920 4.320 -0.000 0.000 0.295 143 A C -2.052 175.528 177.584 -0.007 0.000 1.067 143 A CA -0.700 51.330 52.037 -0.010 0.000 0.683 143 A CB 1.654 20.637 19.000 -0.028 0.000 1.281 143 A HN 0.680 nan 8.150 nan 0.000 0.407 144 D N 1.084 121.478 120.400 -0.010 0.000 2.308 144 D HA 0.626 5.266 4.640 -0.000 0.000 0.242 144 D C 1.017 177.295 176.300 -0.036 0.000 1.059 144 D CA 0.338 54.328 54.000 -0.018 0.000 0.830 144 D CB 1.950 42.749 40.800 -0.001 0.000 1.161 144 D HN 0.634 nan 8.370 nan 0.000 0.494 145 A N 2.721 125.508 122.820 -0.055 0.000 2.024 145 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 145 A C 1.934 179.490 177.584 -0.046 0.000 1.164 145 A CA 1.654 53.656 52.037 -0.059 0.000 0.643 145 A CB -0.523 18.430 19.000 -0.079 0.000 0.806 145 A HN 0.656 nan 8.150 nan 0.000 0.451 146 T N -0.037 114.494 114.554 -0.040 0.000 2.881 146 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 146 T C 1.818 176.504 174.700 -0.024 0.000 1.068 146 T CA 1.931 64.012 62.100 -0.032 0.000 1.131 146 T CB -0.375 68.477 68.868 -0.026 0.000 0.871 146 T HN 0.815 nan 8.240 nan 0.000 0.479 147 T N -0.854 113.687 114.554 -0.022 0.000 3.105 147 T HA 0.593 4.943 4.350 -0.000 0.000 0.253 147 T C 1.002 175.691 174.700 -0.019 0.000 1.047 147 T CA -0.023 62.067 62.100 -0.017 0.000 0.944 147 T CB -0.959 67.902 68.868 -0.011 0.000 1.016 147 T HN 0.332 nan 8.240 nan 0.000 0.544 157 D N -0.180 120.217 120.400 -0.005 0.000 2.351 157 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 157 D C 1.739 178.036 176.300 -0.005 0.000 0.968 157 D CA 1.453 55.451 54.000 -0.005 0.000 0.899 157 D CB 0.224 41.020 40.800 -0.007 0.000 0.907 157 D HN 0.368 nan 8.370 nan 0.000 0.514 158 V N 0.506 120.417 119.914 -0.006 0.000 2.295 158 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 158 V C 2.601 178.698 176.094 0.006 0.000 1.049 158 V CA 2.489 64.787 62.300 -0.004 0.000 1.024 158 V CB -0.752 31.065 31.823 -0.011 0.000 0.648 158 V HN 0.472 nan 8.190 nan 0.000 0.447 159 E N -0.197 120.007 120.200 0.006 0.000 2.338 159 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 159 E C 1.767 178.371 176.600 0.007 0.000 1.007 159 E CA 1.434 57.841 56.400 0.011 0.000 0.849 159 E CB -1.626 28.081 29.700 0.012 0.000 0.774 159 E HN 0.881 nan 8.360 nan 0.000 0.506 160 N N 0.248 118.950 118.700 0.003 0.000 2.459 160 N HA 0.122 4.862 4.740 -0.000 0.000 0.181 160 N C 1.968 177.470 175.510 -0.013 0.000 1.046 160 N CA 1.004 54.053 53.050 -0.001 0.000 0.904 160 N CB -0.350 38.137 38.487 -0.000 0.000 0.964 160 N HN 0.556 nan 8.380 nan 0.000 0.444 161 I N -0.379 120.185 120.570 -0.010 0.000 2.617 161 I HA -0.062 4.108 4.170 -0.000 0.000 0.256 161 I C 1.267 177.361 176.117 -0.039 0.000 1.167 161 I CA 0.798 62.085 61.300 -0.022 0.000 1.469 161 I CB 0.116 38.118 38.000 0.003 0.000 1.098 161 I HN 0.230 nan 8.210 nan 0.000 0.436 162 I N 0.890 121.447 120.570 -0.023 0.000 2.480 162 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 162 I C 2.546 178.616 176.117 -0.078 0.000 1.124 162 I CA 1.184 62.461 61.300 -0.039 0.000 1.444 162 I CB -1.376 36.621 38.000 -0.005 0.000 1.098 162 I HN 0.435 nan 8.210 nan 0.000 0.428 163 Q N 1.219 120.984 119.800 -0.059 0.000 2.230 163 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 163 Q C 2.096 178.016 176.000 -0.133 0.000 0.963 163 Q CA 1.729 57.480 55.803 -0.087 0.000 0.866 163 Q CB -0.606 28.134 28.738 0.002 0.000 0.931 163 Q HN 0.455 nan 8.270 nan 0.000 0.452 164 K N 1.378 121.724 120.400 -0.090 0.000 2.155 164 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 164 K C 1.868 178.393 176.600 -0.124 0.000 1.052 164 K CA 1.138 57.371 56.287 -0.089 0.000 0.948 164 K CB -0.636 31.827 32.500 -0.062 0.000 0.728 164 K HN 0.267 nan 8.250 nan 0.000 0.448 165 L N 0.019 121.159 121.223 -0.139 0.000 2.179 165 L HA 0.212 4.552 4.340 -0.000 0.000 0.208 165 L C 2.217 178.975 176.870 -0.186 0.000 1.096 165 L CA 1.127 55.877 54.840 -0.148 0.000 0.779 165 L CB -0.099 41.874 42.059 -0.142 0.000 0.922 165 L HN 0.340 nan 8.230 nan 0.000 0.443 166 L N -0.613 120.446 121.223 -0.273 0.000 2.156 166 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 166 L C 3.040 179.529 176.870 -0.636 0.000 1.095 166 L CA 1.348 55.912 54.840 -0.461 0.000 0.770 166 L CB -0.997 40.692 42.059 -0.618 0.000 0.914 166 L HN 0.474 nan 8.230 nan 0.000 0.439 167 Q N 0.666 120.160 119.800 -0.511 0.000 2.020 167 Q HA -0.231 4.108 4.340 -0.000 0.000 0.202 167 Q C 2.451 178.378 176.000 -0.122 0.000 0.982 167 Q CA 2.224 57.854 55.803 -0.290 0.000 0.838 167 Q CB -1.066 27.607 28.738 -0.108 0.000 0.899 167 Q HN 0.549 nan 8.270 nan 0.000 0.423 168 K N -0.356 119.983 120.400 -0.101 0.000 2.515 168 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 168 K C 2.059 178.635 176.600 -0.040 0.000 1.038 168 K CA 1.114 57.375 56.287 -0.043 0.000 0.967 168 K CB -1.365 31.119 32.500 -0.026 0.000 0.780 168 K HN 0.818 nan 8.250 nan 0.000 0.483 169 C N 0.154 119.404 119.300 -0.084 0.000 2.906 169 C HA 0.260 4.720 4.460 -0.000 0.000 0.274 169 C C 0.918 175.895 174.990 -0.021 0.000 1.257 169 C CA 0.712 59.697 59.018 -0.056 0.000 1.695 169 C CB -0.791 26.898 27.740 -0.085 0.000 1.958 169 C HN 0.819 nan 8.230 nan 0.000 0.619 170 D N -1.815 118.583 120.400 -0.004 0.000 3.077 170 D HA -0.271 4.369 4.640 -0.000 0.000 0.212 170 D C 0.324 176.746 176.300 0.203 0.000 1.125 170 D CA 1.268 55.325 54.000 0.096 0.000 0.970 170 D CB -1.934 38.909 40.800 0.071 0.000 1.110 170 D HN 0.677 nan 8.370 nan 0.000 0.419 171 Y N -1.922 118.382 120.300 0.006 0.000 4.490 171 Y HA -0.255 4.295 4.550 -0.000 0.000 0.233 171 Y C 0.251 176.155 175.900 0.006 0.000 1.101 171 Y CA 0.891 58.994 58.100 0.005 0.000 2.010 171 Y CB -1.502 36.961 38.460 0.005 0.000 1.622 171 Y HN 0.352 nan 8.280 nan 0.000 0.675 172 D N 0.219 120.673 120.400 0.090 0.000 2.347 172 D HA 0.346 4.986 4.640 -0.000 0.000 0.235 172 D C 1.058 177.379 176.300 0.036 0.000 1.149 172 D CA 0.168 54.206 54.000 0.062 0.000 0.850 172 D CB 1.318 42.144 40.800 0.044 0.000 1.061 172 D HN 0.021 nan 8.370 nan 0.000 0.487 173 V N 3.968 123.907 119.914 0.042 0.000 2.392 173 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 173 V C 2.707 178.810 176.094 0.015 0.000 1.059 173 V CA 2.740 65.056 62.300 0.027 0.000 1.051 173 V CB -1.228 30.614 31.823 0.031 0.000 0.658 173 V HN 0.740 nan 8.190 nan 0.000 0.455 174 Q N 0.365 120.176 119.800 0.019 0.000 1.993 174 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 174 Q C 2.216 178.227 176.000 0.019 0.000 0.984 174 Q CA 1.896 57.709 55.803 0.016 0.000 0.837 174 Q CB -0.682 28.067 28.738 0.018 0.000 0.902 174 Q HN 0.607 nan 8.270 nan 0.000 0.423 175 K N 0.465 120.878 120.400 0.021 0.000 2.147 175 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 175 K C 2.312 178.923 176.600 0.018 0.000 1.049 175 K CA 1.313 57.615 56.287 0.026 0.000 0.936 175 K CB -0.815 31.698 32.500 0.021 0.000 0.722 175 K HN 0.545 nan 8.250 nan 0.000 0.446 176 A N 1.861 124.680 122.820 -0.003 0.000 1.902 176 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 176 A C 2.170 179.740 177.584 -0.024 0.000 1.181 176 A CA 1.333 53.354 52.037 -0.027 0.000 0.623 176 A CB -0.436 18.539 19.000 -0.041 0.000 0.818 176 A HN 0.394 nan 8.150 nan 0.000 0.443 177 Q N -1.347 118.447 119.800 -0.010 0.000 2.291 177 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 177 Q C 2.338 178.332 176.000 -0.010 0.000 0.970 177 Q CA 1.397 57.191 55.803 -0.016 0.000 0.876 177 Q CB -0.254 28.476 28.738 -0.013 0.000 0.935 177 Q HN 0.729 nan 8.270 nan 0.000 0.455 178 R N 1.069 121.590 120.500 0.035 0.000 2.297 178 R HA 0.157 4.497 4.340 -0.000 0.000 0.197 178 R C 1.019 177.422 176.300 0.172 0.000 0.943 178 R CA 0.772 56.949 56.100 0.128 0.000 1.038 178 R CB -0.864 29.566 30.300 0.215 0.000 0.957 178 R HN 0.279 nan 8.270 nan 0.000 0.484 179 G N 0.019 108.854 108.800 0.058 0.000 2.614 179 G HA2 0.448 4.408 3.960 -0.000 0.000 0.239 179 G HA3 0.448 4.408 3.960 -0.000 0.000 0.239 179 G C -0.124 174.760 174.900 -0.026 0.000 1.240 179 G CA -0.312 44.805 45.100 0.028 0.000 0.842 179 G HN 0.424 nan 8.290 nan 0.000 0.584 180 I N 0.017 120.591 120.570 0.007 0.000 2.441 180 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 180 I C -0.532 175.465 176.117 -0.201 0.000 0.994 180 I CA -0.854 60.425 61.300 -0.034 0.000 1.144 180 I CB 2.306 40.435 38.000 0.215 0.000 1.314 180 I HN 0.047 nan 8.210 nan 0.000 0.445 181 V N 6.035 125.759 119.914 -0.316 0.000 2.444 181 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 181 V C -1.117 174.923 176.094 -0.090 0.000 1.022 181 V CA -0.746 61.351 62.300 -0.338 0.000 0.850 181 V CB 1.643 33.192 31.823 -0.455 0.000 0.992 181 V HN 0.510 nan 8.190 nan 0.000 0.426 182 Y N 6.174 126.339 120.300 -0.224 0.000 2.331 182 Y HA 0.642 5.192 4.550 -0.000 0.000 0.338 182 Y C -0.417 175.483 175.900 -0.000 0.000 0.976 182 Y CA -0.998 57.095 58.100 -0.011 0.000 1.137 182 Y CB 1.051 39.600 38.460 0.148 0.000 1.172 182 Y HN 0.463 nan 8.280 nan 0.000 0.478 183 I N 6.005 126.278 120.570 -0.495 0.000 2.321 183 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 183 I C -0.259 175.480 176.117 -0.630 0.000 0.998 183 I CA -0.557 60.511 61.300 -0.386 0.000 1.227 183 I CB 0.926 38.818 38.000 -0.180 0.000 1.368 183 I HN 0.640 nan 8.210 nan 0.000 0.466 184 D N 4.946 125.134 120.400 -0.352 0.000 2.229 184 D HA 0.285 4.925 4.640 -0.000 0.000 0.249 184 D C -0.061 176.167 176.300 -0.120 0.000 1.027 184 D CA 0.188 54.076 54.000 -0.186 0.000 0.923 184 D CB 1.024 41.891 40.800 0.112 0.000 1.174 184 D HN 0.474 nan 8.370 nan 0.000 0.443 185 Q N 1.074 120.811 119.800 -0.104 0.000 2.463 185 Q HA -0.208 4.132 4.340 -0.000 0.000 0.299 185 Q C 1.136 177.034 176.000 -0.170 0.000 1.353 185 Q CA 0.580 56.303 55.803 -0.133 0.000 0.828 185 Q CB -1.823 26.865 28.738 -0.084 0.000 1.157 185 Q HN 0.663 nan 8.270 nan 0.000 0.436 186 I N -2.334 118.119 120.570 -0.195 0.000 2.676 186 I HA -0.140 4.030 4.170 -0.000 0.000 0.259 186 I C 1.771 177.749 176.117 -0.231 0.000 1.194 186 I CA 1.412 62.616 61.300 -0.160 0.000 1.473 186 I CB -0.281 37.670 38.000 -0.082 0.000 1.096 186 I HN 0.180 nan 8.210 nan 0.000 0.443 187 D N 2.398 122.494 120.400 -0.507 0.000 2.310 187 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 187 D C 2.014 178.127 176.300 -0.311 0.000 0.965 187 D CA 1.600 55.193 54.000 -0.679 0.000 0.879 187 D CB -0.220 39.703 40.800 -1.461 0.000 0.921 187 D HN 0.551 nan 8.370 nan 0.000 0.510 188 K N 1.582 121.846 120.400 -0.226 0.000 2.228 188 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 188 K C 2.286 178.831 176.600 -0.090 0.000 1.051 188 K CA 0.973 57.180 56.287 -0.133 0.000 0.960 188 K CB -1.036 31.400 32.500 -0.107 0.000 0.743 188 K HN 0.591 nan 8.250 nan 0.000 0.458 189 I N -3.181 117.336 120.570 -0.088 0.000 3.684 189 I HA 0.307 4.477 4.170 -0.000 0.000 0.304 189 I C 1.197 177.292 176.117 -0.038 0.000 1.278 189 I CA 0.279 61.545 61.300 -0.056 0.000 1.272 189 I CB -0.070 37.898 38.000 -0.054 0.000 1.029 189 I HN 0.103 nan 8.210 nan 0.000 0.458 190 S N 2.405 118.083 115.700 -0.037 0.000 2.681 190 S HA 0.637 5.107 4.470 -0.000 0.000 0.313 190 S C 1.005 175.601 174.600 -0.006 0.000 1.137 190 S CA -0.130 58.066 58.200 -0.006 0.000 1.045 190 S CB -0.146 63.072 63.200 0.030 0.000 1.208 190 S HN 0.617 nan 8.310 nan 0.000 0.523 205 E N 0.789 120.977 120.200 -0.021 0.000 2.170 205 E HA 0.274 4.624 4.350 -0.000 0.000 0.191 205 E C 2.478 179.066 176.600 -0.021 0.000 0.981 205 E CA 1.569 57.958 56.400 -0.018 0.000 0.830 205 E CB -0.861 28.831 29.700 -0.013 0.000 0.775 205 E HN 0.704 nan 8.360 nan 0.000 0.470 206 G N 0.151 108.939 108.800 -0.021 0.000 2.448 206 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.218 206 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.218 206 G C 1.822 176.706 174.900 -0.027 0.000 1.135 206 G CA 0.971 46.058 45.100 -0.022 0.000 0.784 206 G HN 0.402 nan 8.290 nan 0.000 0.543 207 V N 0.406 120.302 119.914 -0.030 0.000 2.453 207 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 207 V C 2.883 178.950 176.094 -0.045 0.000 1.048 207 V CA 1.864 64.142 62.300 -0.037 0.000 1.049 207 V CB -0.392 31.408 31.823 -0.038 0.000 0.672 207 V HN 0.423 nan 8.190 nan 0.000 0.457 208 Q N -0.263 119.512 119.800 -0.041 0.000 2.112 208 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 208 Q C 2.523 178.491 176.000 -0.053 0.000 0.987 208 Q CA 2.456 58.232 55.803 -0.046 0.000 0.858 208 Q CB -0.377 28.342 28.738 -0.031 0.000 0.905 208 Q HN 0.840 nan 8.270 nan 0.000 0.420 209 Q N 0.599 120.373 119.800 -0.044 0.000 2.049 209 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 209 Q C 2.163 178.131 176.000 -0.053 0.000 0.971 209 Q CA 1.536 57.312 55.803 -0.045 0.000 0.833 209 Q CB -0.907 27.811 28.738 -0.033 0.000 0.896 209 Q HN 0.525 nan 8.270 nan 0.000 0.434 210 A N 0.340 123.130 122.820 -0.048 0.000 1.902 210 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 210 A C 2.327 179.869 177.584 -0.070 0.000 1.181 210 A CA 1.798 53.805 52.037 -0.049 0.000 0.623 210 A CB -0.467 18.510 19.000 -0.039 0.000 0.818 210 A HN 0.795 nan 8.150 nan 0.000 0.443 211 L N -1.107 120.066 121.223 -0.083 0.000 2.275 211 L HA 0.009 4.349 4.340 -0.000 0.000 0.215 211 L C 2.014 178.776 176.870 -0.179 0.000 1.119 211 L CA 1.427 56.193 54.840 -0.123 0.000 0.790 211 L CB -0.497 41.494 42.059 -0.114 0.000 0.919 211 L HN 0.319 nan 8.230 nan 0.000 0.443 212 L N 0.359 121.500 121.223 -0.137 0.000 2.072 212 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 212 L C 2.743 179.529 176.870 -0.141 0.000 1.079 212 L CA 2.308 57.062 54.840 -0.144 0.000 0.752 212 L CB -1.049 40.954 42.059 -0.094 0.000 0.906 212 L HN 0.268 nan 8.230 nan 0.000 0.436 213 K N -0.126 120.212 120.400 -0.103 0.000 2.281 213 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 213 K C 1.802 178.348 176.600 -0.091 0.000 1.046 213 K CA 1.961 58.201 56.287 -0.078 0.000 0.938 213 K CB -1.267 31.201 32.500 -0.052 0.000 0.737 213 K HN 0.601 nan 8.250 nan 0.000 0.458 214 L N -0.677 120.459 121.223 -0.144 0.000 2.049 214 L HA 0.050 4.390 4.340 -0.000 0.000 0.203 214 L C 2.655 179.368 176.870 -0.262 0.000 1.074 214 L CA 0.919 55.667 54.840 -0.153 0.000 0.749 214 L CB -0.639 41.312 42.059 -0.180 0.000 0.907 214 L HN 0.176 nan 8.230 nan 0.000 0.439 215 I N 0.921 121.176 120.570 -0.524 0.000 2.185 215 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 215 I C 3.101 179.127 176.117 -0.152 0.000 1.088 215 I CA 1.872 62.839 61.300 -0.556 0.000 1.347 215 I CB -0.829 36.904 38.000 -0.445 0.000 1.041 215 I HN 0.439 nan 8.210 nan 0.000 0.415 216 E N 0.792 120.927 120.200 -0.108 0.000 1.997 216 E HA 0.301 4.651 4.350 -0.000 0.000 0.196 216 E C 1.201 177.804 176.600 0.004 0.000 0.990 216 E CA 1.318 57.696 56.400 -0.037 0.000 0.845 216 E CB -0.963 28.713 29.700 -0.040 0.000 0.795 216 E HN 0.598 nan 8.360 nan 0.000 0.479 239 D N 2.664 123.078 120.400 0.023 0.000 2.411 239 D HA 0.281 4.921 4.640 -0.000 0.000 0.225 239 D C 1.018 177.345 176.300 0.044 0.000 1.156 239 D CA -0.020 53.997 54.000 0.028 0.000 0.874 239 D CB 1.650 42.461 40.800 0.019 0.000 1.034 239 D HN 0.818 nan 8.370 nan 0.000 0.502 240 T N -1.336 113.262 114.554 0.072 0.000 3.535 240 T HA 0.114 4.464 4.350 -0.000 0.000 0.238 240 T C 1.025 175.836 174.700 0.185 0.000 0.909 240 T CA -0.388 61.797 62.100 0.140 0.000 0.928 240 T CB -0.110 68.879 68.868 0.202 0.000 1.134 240 T HN 0.008 nan 8.240 nan 0.000 0.627 241 S N 0.434 116.199 115.700 0.108 0.000 2.506 241 S HA 0.195 4.665 4.470 -0.000 0.000 0.230 241 S C 2.465 177.120 174.600 0.091 0.000 1.066 241 S CA 0.300 58.560 58.200 0.100 0.000 0.940 241 S CB -0.128 63.100 63.200 0.046 0.000 0.818 241 S HN 0.744 nan 8.310 nan 0.000 0.518 242 K N 2.044 122.468 120.400 0.040 0.000 2.296 242 K HA 0.273 4.593 4.320 -0.000 0.000 0.200 242 K C 0.930 177.551 176.600 0.034 0.000 1.048 242 K CA 0.763 57.043 56.287 -0.012 0.000 0.966 242 K CB -1.118 31.351 32.500 -0.051 0.000 0.754 242 K HN 0.720 nan 8.250 nan 0.000 0.466 243 I N -1.244 119.334 120.570 0.014 0.000 2.634 243 I HA 0.447 4.617 4.170 -0.000 0.000 0.284 243 I C 0.088 176.100 176.117 -0.175 0.000 1.124 243 I CA -0.974 60.263 61.300 -0.106 0.000 1.417 243 I CB 0.777 38.617 38.000 -0.267 0.000 1.396 243 I HN 0.086 nan 8.210 nan 0.000 0.571 244 L N 6.738 127.735 121.223 -0.376 0.000 2.326 244 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 244 L C -1.177 175.418 176.870 -0.459 0.000 1.092 244 L CA 0.334 54.834 54.840 -0.567 0.000 0.810 244 L CB 0.531 41.996 42.059 -0.990 0.000 1.153 244 L HN 0.504 nan 8.230 nan 0.000 0.439 245 F N 5.755 125.631 119.950 -0.124 0.000 2.444 245 F HA 0.553 5.079 4.527 -0.000 0.000 0.342 245 F C -0.015 175.766 175.800 -0.031 0.000 1.121 245 F CA -0.380 57.582 58.000 -0.062 0.000 0.997 245 F CB 1.323 40.290 39.000 -0.055 0.000 1.130 245 F HN 0.241 nan 8.300 nan 0.000 0.454 246 I N 3.550 124.223 120.570 0.171 0.000 2.418 246 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 246 I C -1.196 174.941 176.117 0.032 0.000 1.008 246 I CA -0.443 60.955 61.300 0.164 0.000 1.104 246 I CB 1.552 39.722 38.000 0.284 0.000 1.264 246 I HN 0.495 nan 8.210 nan 0.000 0.438 247 C N 5.149 124.447 119.300 -0.005 0.000 2.271 247 C HA 0.663 5.123 4.460 -0.000 0.000 0.323 247 C C 0.890 175.838 174.990 -0.069 0.000 1.245 247 C CA -0.625 58.311 59.018 -0.138 0.000 1.548 247 C CB 0.269 27.984 27.740 -0.041 0.000 2.214 247 C HN 0.913 nan 8.230 nan 0.000 0.477 248 G N 1.929 110.581 108.800 -0.248 0.000 2.389 248 G HA2 0.726 4.686 3.960 -0.000 0.000 0.317 248 G HA3 0.726 4.686 3.960 -0.000 0.000 0.317 248 G C -0.293 174.631 174.900 0.040 0.000 1.137 248 G CA -0.253 44.891 45.100 0.073 0.000 0.870 248 G HN 1.126 nan 8.290 nan 0.000 0.496 249 G N -1.197 107.687 108.800 0.140 0.000 2.732 249 G HA2 0.628 4.588 3.960 -0.000 0.000 0.296 249 G HA3 0.628 4.588 3.960 -0.000 0.000 0.296 249 G C 0.343 175.277 174.900 0.058 0.000 1.448 249 G CA 0.458 45.504 45.100 -0.090 0.000 0.911 249 G HN 1.053 nan 8.290 nan 0.000 0.528 250 A N 0.794 123.564 122.820 -0.084 0.000 1.898 250 A HA 0.469 4.789 4.320 -0.000 0.000 0.214 250 A C 1.021 178.708 177.584 0.171 0.000 1.183 250 A CA 0.998 53.064 52.037 0.047 0.000 0.622 250 A CB -0.730 18.268 19.000 -0.004 0.000 0.824 250 A HN 1.498 nan 8.150 nan 0.000 0.444 251 F N -1.907 118.051 119.950 0.013 0.000 2.797 251 F HA -0.265 4.262 4.527 -0.000 0.000 0.273 251 F C 1.513 177.318 175.800 0.009 0.000 1.020 251 F CA 0.107 58.113 58.000 0.009 0.000 0.961 251 F CB -1.647 37.358 39.000 0.008 0.000 1.020 251 F HN 0.308 nan 8.300 nan 0.000 0.840 252 A N 0.640 123.519 122.820 0.099 0.000 1.972 252 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 252 A C 2.340 179.970 177.584 0.076 0.000 1.169 252 A CA 1.846 53.926 52.037 0.072 0.000 0.635 252 A CB -0.627 18.392 19.000 0.031 0.000 0.810 252 A HN 0.821 nan 8.150 nan 0.000 0.446 253 G N -0.959 107.894 108.800 0.089 0.000 2.603 253 G HA2 0.115 4.075 3.960 -0.000 0.000 0.214 253 G HA3 0.115 4.075 3.960 -0.000 0.000 0.214 253 G C 1.326 176.276 174.900 0.084 0.000 1.140 253 G CA 0.713 45.857 45.100 0.074 0.000 0.800 253 G HN 0.416 nan 8.290 nan 0.000 0.533 254 L N 2.287 123.588 121.223 0.130 0.000 2.079 254 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 254 L C 2.353 179.246 176.870 0.039 0.000 1.081 254 L CA 2.498 57.389 54.840 0.085 0.000 0.752 254 L CB -0.510 41.594 42.059 0.074 0.000 0.896 254 L HN 0.377 nan 8.230 nan 0.000 0.433 255 D N -0.544 119.886 120.400 0.050 0.000 2.221 255 D HA -0.186 4.454 4.640 -0.000 0.000 0.204 255 D C 1.981 178.294 176.300 0.021 0.000 0.982 255 D CA 2.038 56.056 54.000 0.030 0.000 0.857 255 D CB -0.470 40.352 40.800 0.036 0.000 0.934 255 D HN 0.426 nan 8.370 nan 0.000 0.475 256 K N 1.035 121.450 120.400 0.026 0.000 2.098 256 K HA 0.202 4.522 4.320 -0.000 0.000 0.203 256 K C 2.354 178.963 176.600 0.014 0.000 1.051 256 K CA 0.962 57.261 56.287 0.020 0.000 0.957 256 K CB -1.237 31.276 32.500 0.022 0.000 0.738 256 K HN 0.159 nan 8.250 nan 0.000 0.447 257 V N 0.759 120.683 119.914 0.017 0.000 2.490 257 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 257 V C 2.188 178.283 176.094 0.002 0.000 1.061 257 V CA 1.787 64.093 62.300 0.010 0.000 1.064 257 V CB -0.411 31.421 31.823 0.014 0.000 0.670 257 V HN 0.546 nan 8.190 nan 0.000 0.461 258 I N 0.363 120.931 120.570 -0.002 0.000 2.226 258 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 258 I C 2.634 178.749 176.117 -0.004 0.000 1.100 258 I CA 1.767 63.062 61.300 -0.009 0.000 1.374 258 I CB -0.560 37.431 38.000 -0.015 0.000 1.057 258 I HN 0.314 nan 8.210 nan 0.000 0.413 259 S N -0.270 115.431 115.700 0.001 0.000 2.368 259 S HA -0.249 4.220 4.470 -0.000 0.000 0.225 259 S C 2.361 176.962 174.600 0.002 0.000 1.030 259 S CA 1.755 59.956 58.200 0.002 0.000 0.999 259 S CB -1.045 62.158 63.200 0.005 0.000 0.844 259 S HN 0.745 nan 8.310 nan 0.000 0.459 260 H N 1.076 120.148 119.070 0.003 0.000 2.462 260 H HA 0.214 4.770 4.556 -0.000 0.000 0.292 260 H C 2.074 177.402 175.328 0.000 0.000 1.049 260 H CA 1.585 57.634 56.048 0.002 0.000 1.334 260 H CB -0.429 29.335 29.762 0.004 0.000 1.404 260 H HN 0.401 nan 8.280 nan 0.000 0.544 261 R N 0.309 120.808 120.500 -0.002 0.000 2.148 261 R HA 0.084 4.424 4.340 -0.000 0.000 0.227 261 R C 0.518 176.816 176.300 -0.003 0.000 1.103 261 R CA 0.901 56.999 56.100 -0.003 0.000 0.983 261 R CB -0.682 29.614 30.300 -0.007 0.000 0.874 261 R HN 0.396 nan 8.270 nan 0.000 0.451 283 E N 1.368 121.574 120.200 0.009 0.000 2.268 283 E HA 0.181 4.531 4.350 -0.000 0.000 0.195 283 E C 1.830 178.437 176.600 0.011 0.000 0.995 283 E CA 1.703 58.111 56.400 0.012 0.000 0.836 283 E CB -1.176 28.534 29.700 0.017 0.000 0.763 283 E HN 0.606 nan 8.360 nan 0.000 0.491 284 G N 1.310 110.116 108.800 0.010 0.000 2.404 284 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.213 284 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.213 284 G C 1.711 176.614 174.900 0.005 0.000 1.189 284 G CA 1.007 46.112 45.100 0.009 0.000 0.796 284 G HN 0.684 nan 8.290 nan 0.000 0.532 285 E N 0.408 120.610 120.200 0.003 0.000 2.153 285 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 285 E C 2.355 178.954 176.600 -0.002 0.000 0.988 285 E CA 0.577 56.977 56.400 0.001 0.000 0.811 285 E CB -0.402 29.298 29.700 0.001 0.000 0.746 285 E HN 0.424 nan 8.360 nan 0.000 0.466 286 L N 0.643 121.865 121.223 -0.001 0.000 2.056 286 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 286 L C 2.624 179.488 176.870 -0.010 0.000 1.078 286 L CA 0.865 55.703 54.840 -0.004 0.000 0.749 286 L CB -0.269 41.789 42.059 -0.001 0.000 0.901 286 L HN 0.209 nan 8.230 nan 0.000 0.433 287 L N -0.542 120.676 121.223 -0.008 0.000 2.191 287 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 287 L C 2.741 179.598 176.870 -0.022 0.000 1.103 287 L CA 0.949 55.778 54.840 -0.017 0.000 0.769 287 L CB -0.604 41.450 42.059 -0.007 0.000 0.908 287 L HN 0.262 nan 8.230 nan 0.000 0.438 288 A N -0.670 122.142 122.820 -0.013 0.000 2.015 288 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 288 A C 2.002 179.576 177.584 -0.017 0.000 1.163 288 A CA 1.186 53.216 52.037 -0.013 0.000 0.646 288 A CB -0.270 18.726 19.000 -0.007 0.000 0.806 288 A HN 0.508 nan 8.150 nan 0.000 0.448 289 Q N -0.558 119.231 119.800 -0.017 0.000 2.280 289 Q HA 0.238 4.578 4.340 -0.000 0.000 0.202 289 Q C 0.159 176.143 176.000 -0.027 0.000 0.903 289 Q CA -0.376 55.416 55.803 -0.018 0.000 0.948 289 Q CB 0.266 28.996 28.738 -0.013 0.000 1.058 289 Q HN 0.390 nan 8.270 nan 0.000 0.493 290 V N 1.268 121.159 119.914 -0.038 0.000 2.763 290 V HA 0.000 4.120 4.120 -0.000 0.000 0.306 290 V C -0.293 175.769 176.094 -0.054 0.000 1.059 290 V CA 0.449 62.714 62.300 -0.058 0.000 1.138 290 V CB 1.387 33.157 31.823 -0.089 0.000 0.940 290 V HN 0.223 nan 8.190 nan 0.000 0.489 291 E N 5.805 125.971 120.200 -0.057 0.000 2.356 291 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 291 E C -2.239 174.328 176.600 -0.054 0.000 0.904 291 E CA -1.839 54.533 56.400 -0.046 0.000 0.757 291 E CB 2.362 32.044 29.700 -0.031 0.000 1.232 291 E HN 0.332 nan 8.360 nan 0.000 0.442 292 P HA -0.246 nan 4.420 nan 0.000 0.218 292 P C 0.891 178.169 177.300 -0.037 0.000 1.152 292 P CA 2.509 65.583 63.100 -0.045 0.000 0.857 292 P CB 0.224 31.906 31.700 -0.030 0.000 0.787 293 E N 0.028 120.211 120.200 -0.029 0.000 2.077 293 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 293 E C 1.621 178.207 176.600 -0.023 0.000 0.989 293 E CA 1.942 58.329 56.400 -0.021 0.000 0.800 293 E CB -1.802 27.888 29.700 -0.016 0.000 0.746 293 E HN 0.356 nan 8.360 nan 0.000 0.452 294 D N 0.336 120.715 120.400 -0.034 0.000 2.117 294 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 294 D C 1.880 178.156 176.300 -0.040 0.000 0.987 294 D CA 0.855 54.833 54.000 -0.036 0.000 0.829 294 D CB -0.063 40.706 40.800 -0.051 0.000 0.961 294 D HN 0.283 nan 8.370 nan 0.000 0.460 295 L N 0.612 121.796 121.223 -0.064 0.000 2.131 295 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 295 L C 2.200 179.070 176.870 0.000 0.000 1.092 295 L CA 0.923 55.729 54.840 -0.057 0.000 0.759 295 L CB -0.761 41.241 42.059 -0.095 0.000 0.903 295 L HN 0.147 nan 8.230 nan 0.000 0.435 296 I N 0.902 121.468 120.570 -0.007 0.000 2.142 296 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 296 I C 2.879 179.003 176.117 0.011 0.000 1.078 296 I CA 1.886 63.188 61.300 0.003 0.000 1.343 296 I CB -1.412 36.586 38.000 -0.004 0.000 1.046 296 I HN 0.236 nan 8.210 nan 0.000 0.405 297 K N 0.628 121.033 120.400 0.008 0.000 2.280 297 K HA -0.132 4.187 4.320 -0.000 0.000 0.202 297 K C 2.332 178.948 176.600 0.027 0.000 1.047 297 K CA 1.608 57.902 56.287 0.013 0.000 0.942 297 K CB -2.002 30.502 32.500 0.008 0.000 0.739 297 K HN 0.437 nan 8.250 nan 0.000 0.457 298 F N -0.314 119.660 119.950 0.041 0.000 2.234 298 F HA 0.355 4.882 4.527 -0.000 0.000 0.296 298 F C 2.382 178.225 175.800 0.072 0.000 1.089 298 F CA 1.460 59.506 58.000 0.076 0.000 1.343 298 F CB -0.258 38.824 39.000 0.136 0.000 1.040 298 F HN 0.688 nan 8.300 nan 0.000 0.498 299 G N -1.189 107.648 108.800 0.061 0.000 3.272 299 G HA2 0.229 4.189 3.960 -0.000 0.000 0.219 299 G HA3 0.229 4.189 3.960 -0.000 0.000 0.219 299 G C -0.249 174.676 174.900 0.041 0.000 0.952 299 G CA -0.071 45.055 45.100 0.043 0.000 0.833 299 G HN 0.449 nan 8.290 nan 0.000 0.608 300 L N 3.015 124.273 121.223 0.059 0.000 2.349 300 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 300 L C 1.270 178.152 176.870 0.020 0.000 1.115 300 L CA -0.759 54.109 54.840 0.047 0.000 0.820 300 L CB 1.029 43.132 42.059 0.072 0.000 1.135 300 L HN 0.375 nan 8.230 nan 0.000 0.445 301 I N 1.044 121.619 120.570 0.007 0.000 2.696 301 I HA 0.229 4.398 4.170 -0.000 0.000 0.284 301 I C -1.660 174.453 176.117 -0.006 0.000 1.129 301 I CA -1.527 59.772 61.300 -0.002 0.000 1.410 301 I CB 0.485 38.480 38.000 -0.009 0.000 1.399 301 I HN 0.456 nan 8.210 nan 0.000 0.579 302 P HA -0.207 nan 4.420 nan 0.000 0.215 302 P C 1.164 178.456 177.300 -0.014 0.000 1.153 302 P CA 1.854 64.948 63.100 -0.010 0.000 0.853 302 P CB -0.010 31.684 31.700 -0.010 0.000 0.788 303 E N -1.337 118.853 120.200 -0.017 0.000 2.204 303 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 303 E C 2.166 178.748 176.600 -0.029 0.000 0.989 303 E CA 1.222 57.608 56.400 -0.022 0.000 0.824 303 E CB -1.361 28.324 29.700 -0.024 0.000 0.756 303 E HN 0.259 nan 8.360 nan 0.000 0.477 304 F N 2.343 122.276 119.950 -0.028 0.000 2.128 304 F HA 0.118 4.645 4.527 -0.000 0.000 0.295 304 F C 2.424 178.208 175.800 -0.027 0.000 1.100 304 F CA 1.226 59.205 58.000 -0.035 0.000 1.260 304 F CB -0.968 38.015 39.000 -0.029 0.000 1.009 304 F HN -0.047 nan 8.300 nan 0.000 0.476 305 I N 1.055 121.615 120.570 -0.016 0.000 2.361 305 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 305 I C 2.855 178.962 176.117 -0.016 0.000 1.133 305 I CA 1.331 62.622 61.300 -0.015 0.000 1.413 305 I CB -1.062 36.928 38.000 -0.016 0.000 1.073 305 I HN 0.343 nan 8.210 nan 0.000 0.424 306 G N 0.448 109.238 108.800 -0.017 0.000 2.471 306 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 306 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 306 G C 1.912 176.804 174.900 -0.013 0.000 1.125 306 G CA 0.918 46.010 45.100 -0.014 0.000 0.775 306 G HN 0.451 nan 8.290 nan 0.000 0.548 307 R N -0.193 120.294 120.500 -0.021 0.000 2.280 307 R HA 0.488 4.827 4.340 -0.000 0.000 0.195 307 R C 0.780 177.075 176.300 -0.008 0.000 0.935 307 R CA 0.340 56.427 56.100 -0.022 0.000 1.033 307 R CB -0.267 30.001 30.300 -0.054 0.000 0.964 307 R HN 0.265 nan 8.270 nan 0.000 0.489 308 L N 1.596 122.815 121.223 -0.006 0.000 2.506 308 L HA 0.349 4.689 4.340 -0.000 0.000 0.247 308 L C -2.181 174.693 176.870 0.007 0.000 1.141 308 L CA -1.824 53.020 54.840 0.008 0.000 0.973 308 L CB 1.353 43.416 42.059 0.007 0.000 1.319 308 L HN 0.010 nan 8.230 nan 0.000 0.455 309 P HA -0.045 nan 4.420 nan 0.000 0.218 309 P C 0.659 177.967 177.300 0.014 0.000 1.152 309 P CA 0.717 63.824 63.100 0.012 0.000 0.826 309 P CB 0.485 32.197 31.700 0.020 0.000 0.790 310 V N 0.896 120.824 119.914 0.024 0.000 2.432 310 V HA 0.196 4.316 4.120 -0.000 0.000 0.275 310 V C 0.056 176.162 176.094 0.020 0.000 1.043 310 V CA -0.388 61.928 62.300 0.027 0.000 0.925 310 V CB 1.687 33.535 31.823 0.042 0.000 0.985 310 V HN -0.251 nan 8.190 nan 0.000 0.466 311 V N 4.399 124.318 119.914 0.008 0.000 2.483 311 V HA 0.792 4.912 4.120 -0.000 0.000 0.297 311 V C 0.147 176.243 176.094 0.003 0.000 1.027 311 V CA -0.473 61.824 62.300 -0.004 0.000 0.855 311 V CB 1.691 33.491 31.823 -0.038 0.000 0.995 311 V HN 0.979 nan 8.190 nan 0.000 0.424 312 A N 3.484 126.315 122.820 0.019 0.000 2.342 312 A HA 0.930 5.250 4.320 -0.000 0.000 0.323 312 A C 0.085 177.685 177.584 0.027 0.000 1.125 312 A CA -0.460 51.592 52.037 0.025 0.000 0.785 312 A CB 1.511 20.536 19.000 0.041 0.000 1.221 312 A HN 0.895 nan 8.150 nan 0.000 0.463 313 T N -0.102 114.463 114.554 0.019 0.000 2.885 313 T HA 0.748 5.098 4.350 -0.000 0.000 0.285 313 T C -0.646 174.072 174.700 0.030 0.000 1.019 313 T CA -0.588 61.526 62.100 0.023 0.000 1.010 313 T CB 0.916 69.787 68.868 0.006 0.000 1.022 313 T HN 0.339 nan 8.240 nan 0.000 0.466 314 L N 2.523 123.771 121.223 0.040 0.000 2.354 314 L HA 0.567 4.907 4.340 -0.000 0.000 0.269 314 L C 0.598 177.488 176.870 0.033 0.000 1.005 314 L CA -0.639 54.223 54.840 0.037 0.000 0.819 314 L CB 1.890 43.976 42.059 0.045 0.000 1.311 314 L HN 0.619 nan 8.230 nan 0.000 0.423 315 N N 0.080 118.795 118.700 0.025 0.000 2.397 315 N HA 0.163 4.903 4.740 -0.000 0.000 0.190 315 N C 0.153 175.675 175.510 0.020 0.000 1.099 315 N CA 0.605 53.668 53.050 0.021 0.000 0.876 315 N CB 0.506 39.002 38.487 0.015 0.000 1.143 315 N HN 0.705 nan 8.380 nan 0.000 0.468 316 E N 0.666 120.877 120.200 0.019 0.000 2.256 316 E HA 0.654 5.003 4.350 -0.000 0.000 0.267 316 E C -0.509 176.101 176.600 0.017 0.000 0.892 316 E CA -0.650 55.759 56.400 0.015 0.000 0.775 316 E CB 1.155 30.861 29.700 0.010 0.000 1.207 316 E HN 0.068 nan 8.360 nan 0.000 0.420 317 L N 0.683 121.915 121.223 0.015 0.000 2.439 317 L HA 0.605 4.945 4.340 -0.000 0.000 0.259 317 L C 0.805 177.680 176.870 0.009 0.000 1.129 317 L CA -0.829 54.019 54.840 0.014 0.000 0.803 317 L CB 1.807 43.873 42.059 0.013 0.000 1.161 317 L HN 0.557 nan 8.230 nan 0.000 0.462 318 S N -0.128 115.577 115.700 0.007 0.000 2.438 318 S HA 0.346 4.816 4.470 -0.000 0.000 0.316 318 S C 0.841 175.441 174.600 0.000 0.000 1.084 318 S CA 0.096 58.298 58.200 0.004 0.000 1.107 318 S CB 1.538 64.741 63.200 0.004 0.000 0.981 318 S HN 0.706 nan 8.310 nan 0.000 0.466 319 E N 3.539 123.737 120.200 -0.002 0.000 2.114 319 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 319 E C 1.664 178.259 176.600 -0.008 0.000 1.008 319 E CA 1.847 58.243 56.400 -0.006 0.000 0.810 319 E CB -0.829 28.866 29.700 -0.007 0.000 0.739 319 E HN 0.821 nan 8.360 nan 0.000 0.456 320 E N -0.201 119.995 120.200 -0.007 0.000 2.150 320 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 320 E C 2.382 178.978 176.600 -0.007 0.000 0.985 320 E CA 1.098 57.494 56.400 -0.007 0.000 0.814 320 E CB -0.331 29.367 29.700 -0.004 0.000 0.752 320 E HN 0.519 nan 8.360 nan 0.000 0.466 321 A N 0.955 123.772 122.820 -0.005 0.000 1.858 321 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 321 A C 2.211 179.790 177.584 -0.008 0.000 1.190 321 A CA 1.264 53.297 52.037 -0.006 0.000 0.617 321 A CB -0.683 18.316 19.000 -0.002 0.000 0.827 321 A HN 0.244 nan 8.150 nan 0.000 0.443 322 L N 0.004 121.222 121.223 -0.008 0.000 2.013 322 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 322 L C 2.455 179.311 176.870 -0.023 0.000 1.073 322 L CA 1.644 56.477 54.840 -0.012 0.000 0.753 322 L CB -0.844 41.209 42.059 -0.010 0.000 0.890 322 L HN 0.422 nan 8.230 nan 0.000 0.432 323 I N -1.199 119.357 120.570 -0.023 0.000 2.118 323 I HA -0.396 3.774 4.170 -0.000 0.000 0.241 323 I C 2.639 178.736 176.117 -0.033 0.000 1.070 323 I CA 1.539 62.820 61.300 -0.031 0.000 1.327 323 I CB -0.369 37.618 38.000 -0.022 0.000 1.034 323 I HN 0.406 nan 8.210 nan 0.000 0.405 324 Q N 0.990 120.777 119.800 -0.022 0.000 2.096 324 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 324 Q C 2.288 178.276 176.000 -0.021 0.000 0.982 324 Q CA 1.714 57.506 55.803 -0.018 0.000 0.850 324 Q CB -0.033 28.699 28.738 -0.010 0.000 0.901 324 Q HN 0.536 nan 8.270 nan 0.000 0.422 325 I N 0.240 120.797 120.570 -0.021 0.000 2.394 325 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 325 I C 1.953 178.048 176.117 -0.037 0.000 1.136 325 I CA 0.754 62.042 61.300 -0.019 0.000 1.425 325 I CB -0.153 37.840 38.000 -0.012 0.000 1.079 325 I HN 0.268 nan 8.210 nan 0.000 0.425 326 L N 0.827 122.014 121.223 -0.060 0.000 2.275 326 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 326 L C 2.361 179.154 176.870 -0.128 0.000 1.119 326 L CA 1.410 56.186 54.840 -0.107 0.000 0.790 326 L CB -0.271 41.700 42.059 -0.147 0.000 0.919 326 L HN 0.401 nan 8.230 nan 0.000 0.443 327 K N -2.012 118.336 120.400 -0.086 0.000 2.504 327 K HA 0.125 4.445 4.320 -0.000 0.000 0.203 327 K C 1.474 178.054 176.600 -0.033 0.000 1.350 327 K CA -0.136 56.107 56.287 -0.073 0.000 0.953 327 K CB 0.054 32.514 32.500 -0.067 0.000 1.243 327 K HN 0.029 nan 8.250 nan 0.000 0.534 328 E N 1.694 121.881 120.200 -0.022 0.000 2.122 328 E HA 0.092 4.442 4.350 -0.000 0.000 0.190 328 E C -1.575 175.026 176.600 0.001 0.000 0.977 328 E CA -0.273 56.123 56.400 -0.005 0.000 0.820 328 E CB -0.675 29.025 29.700 -0.000 0.000 0.770 328 E HN 0.262 nan 8.360 nan 0.000 0.462 329 P HA -0.069 nan 4.420 nan 0.000 0.269 329 P C 0.473 177.776 177.300 0.004 0.000 1.211 329 P CA 0.641 63.744 63.100 0.005 0.000 0.781 329 P CB 0.568 32.269 31.700 0.002 0.000 0.877 330 K N 1.803 122.208 120.400 0.008 0.000 2.097 330 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 330 K C 1.011 177.614 176.600 0.004 0.000 1.049 330 K CA 2.036 58.328 56.287 0.007 0.000 0.933 330 K CB -1.287 31.218 32.500 0.008 0.000 0.717 330 K HN 0.798 nan 8.250 nan 0.000 0.442 331 N N -0.182 118.518 118.700 0.001 0.000 2.321 331 N HA 0.365 5.105 4.740 -0.000 0.000 0.242 331 N C 0.173 175.680 175.510 -0.004 0.000 1.141 331 N CA 0.145 53.193 53.050 -0.003 0.000 0.864 331 N CB -0.234 38.250 38.487 -0.005 0.000 1.100 331 N HN 0.426 nan 8.380 nan 0.000 0.510 332 A N 0.511 123.328 122.820 -0.006 0.000 2.561 332 A HA 0.112 4.432 4.320 -0.000 0.000 0.234 332 A C 1.448 179.027 177.584 -0.009 0.000 1.055 332 A CA -0.311 51.716 52.037 -0.016 0.000 0.756 332 A CB 0.047 19.029 19.000 -0.031 0.000 0.986 332 A HN 0.409 nan 8.150 nan 0.000 0.505 333 L N 1.798 123.017 121.223 -0.007 0.000 1.990 333 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 333 L C 3.075 180.001 176.870 0.093 0.000 1.072 333 L CA 2.429 57.308 54.840 0.065 0.000 0.755 333 L CB -0.991 41.105 42.059 0.062 0.000 0.889 333 L HN 1.080 nan 8.230 nan 0.000 0.432 334 T N -2.273 112.199 114.554 -0.137 0.000 2.665 334 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 334 T C 2.131 176.878 174.700 0.078 0.000 1.035 334 T CA 2.086 64.033 62.100 -0.255 0.000 1.151 334 T CB -0.630 67.927 68.868 -0.518 0.000 0.862 334 T HN 0.373 nan 8.240 nan 0.000 0.438 335 K N 1.294 121.717 120.400 0.038 0.000 2.057 335 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 335 K C 2.422 179.073 176.600 0.085 0.000 1.049 335 K CA 1.811 58.137 56.287 0.066 0.000 0.931 335 K CB -1.349 31.169 32.500 0.030 0.000 0.714 335 K HN 0.771 nan 8.250 nan 0.000 0.440 336 Q N -1.423 118.411 119.800 0.058 0.000 2.050 336 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 336 Q C 2.190 178.202 176.000 0.020 0.000 0.980 336 Q CA 1.947 57.746 55.803 -0.007 0.000 0.840 336 Q CB -0.285 28.392 28.738 -0.102 0.000 0.898 336 Q HN 0.792 nan 8.270 nan 0.000 0.424 337 Y N 0.952 121.344 120.300 0.153 0.000 2.242 337 Y HA -0.201 4.349 4.550 -0.000 0.000 0.291 337 Y C 2.429 178.500 175.900 0.285 0.000 1.137 337 Y CA 1.155 59.409 58.100 0.257 0.000 1.181 337 Y CB 0.064 38.700 38.460 0.293 0.000 0.989 337 Y HN 0.163 nan 8.280 nan 0.000 0.527 338 Q N -0.485 119.521 119.800 0.344 0.000 2.124 338 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 338 Q C 2.528 178.652 176.000 0.208 0.000 0.977 338 Q CA 1.361 57.303 55.803 0.233 0.000 0.850 338 Q CB -0.298 28.548 28.738 0.180 0.000 0.901 338 Q HN 0.539 nan 8.270 nan 0.000 0.429 339 A N 0.460 123.376 122.820 0.160 0.000 1.929 339 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 339 A C 1.985 179.639 177.584 0.117 0.000 1.176 339 A CA 0.838 52.940 52.037 0.108 0.000 0.628 339 A CB -0.458 18.578 19.000 0.061 0.000 0.816 339 A HN 0.318 nan 8.150 nan 0.000 0.444 340 L N -1.525 119.789 121.223 0.152 0.000 1.994 340 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 340 L C 2.115 179.065 176.870 0.134 0.000 1.071 340 L CA 1.907 56.819 54.840 0.120 0.000 0.745 340 L CB -0.718 41.418 42.059 0.128 0.000 0.892 340 L HN 0.354 nan 8.230 nan 0.000 0.431 341 F N -0.235 119.759 119.950 0.073 0.000 2.333 341 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 341 F C 2.358 178.172 175.800 0.024 0.000 1.083 341 F CA 1.209 59.238 58.000 0.048 0.000 1.395 341 F CB -0.771 38.258 39.000 0.048 0.000 1.056 341 F HN 0.290 nan 8.300 nan 0.000 0.529 342 N N 0.527 119.342 118.700 0.191 0.000 2.244 342 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 342 N C 1.743 177.287 175.510 0.055 0.000 1.016 342 N CA 0.971 54.086 53.050 0.107 0.000 0.866 342 N CB -0.250 38.291 38.487 0.090 0.000 0.980 342 N HN 0.258 nan 8.380 nan 0.000 0.430 343 L N 0.264 121.508 121.223 0.036 0.000 2.265 343 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 343 L C 1.427 178.290 176.870 -0.013 0.000 1.117 343 L CA 0.851 55.694 54.840 0.005 0.000 0.782 343 L CB -0.236 41.817 42.059 -0.009 0.000 0.914 343 L HN 0.138 nan 8.230 nan 0.000 0.441 344 E N 0.102 120.289 120.200 -0.022 0.000 2.489 344 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 344 E C 1.496 178.089 176.600 -0.011 0.000 1.057 344 E CA 0.728 57.104 56.400 -0.041 0.000 0.866 344 E CB 0.365 30.006 29.700 -0.097 0.000 0.916 344 E HN 0.468 nan 8.360 nan 0.000 0.500 345 G N 1.026 109.833 108.800 0.013 0.000 2.143 345 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 345 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 345 G C 0.282 175.199 174.900 0.029 0.000 0.991 345 G CA 0.460 45.571 45.100 0.019 0.000 0.689 345 G HN 0.162 nan 8.290 nan 0.000 0.522 346 V N 0.268 120.217 119.914 0.057 0.000 2.547 346 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 346 V C -0.150 176.007 176.094 0.104 0.000 1.040 346 V CA -0.834 61.514 62.300 0.080 0.000 0.913 346 V CB 1.985 33.887 31.823 0.132 0.000 0.992 346 V HN 0.275 nan 8.190 nan 0.000 0.449 347 D N 3.101 123.532 120.400 0.052 0.000 2.274 347 D HA 0.377 5.017 4.640 -0.000 0.000 0.239 347 D C -0.825 175.454 176.300 -0.035 0.000 1.104 347 D CA -0.290 53.725 54.000 0.025 0.000 0.840 347 D CB 1.530 42.333 40.800 0.005 0.000 1.100 347 D HN 0.329 nan 8.370 nan 0.000 0.477 348 L N 3.672 124.851 121.223 -0.073 0.000 2.275 348 L HA 0.443 4.783 4.340 -0.000 0.000 0.288 348 L C -0.527 176.214 176.870 -0.215 0.000 1.046 348 L CA -0.068 54.601 54.840 -0.285 0.000 0.805 348 L CB 1.076 42.833 42.059 -0.503 0.000 1.193 348 L HN 0.341 nan 8.230 nan 0.000 0.426 349 E N 4.801 124.819 120.200 -0.304 0.000 2.224 349 E HA 0.338 4.688 4.350 -0.000 0.000 0.265 349 E C -1.567 174.850 176.600 -0.305 0.000 0.878 349 E CA -0.431 55.863 56.400 -0.177 0.000 0.759 349 E CB 1.656 31.296 29.700 -0.100 0.000 1.164 349 E HN 0.384 nan 8.360 nan 0.000 0.414 350 F N 2.123 122.023 119.950 -0.085 0.000 2.385 350 F HA 0.340 4.867 4.527 -0.000 0.000 0.360 350 F C 0.932 176.700 175.800 -0.053 0.000 1.122 350 F CA -0.745 57.209 58.000 -0.078 0.000 1.090 350 F CB 0.890 39.848 39.000 -0.071 0.000 1.150 350 F HN 0.125 nan 8.300 nan 0.000 0.472 351 R N 2.293 122.840 120.500 0.078 0.000 2.590 351 R HA 0.015 4.355 4.340 -0.000 0.000 0.274 351 R C 0.632 176.972 176.300 0.068 0.000 1.061 351 R CA -0.358 55.771 56.100 0.049 0.000 1.081 351 R CB 0.578 30.885 30.300 0.011 0.000 0.984 351 R HN 0.622 nan 8.270 nan 0.000 0.448 352 D N 2.531 122.956 120.400 0.042 0.000 2.116 352 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 352 D C 1.649 177.963 176.300 0.023 0.000 0.998 352 D CA 1.961 55.979 54.000 0.029 0.000 0.836 352 D CB -0.003 40.806 40.800 0.015 0.000 0.951 352 D HN 0.688 nan 8.370 nan 0.000 0.449 353 E N 0.948 121.159 120.200 0.018 0.000 2.171 353 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 353 E C 2.013 178.625 176.600 0.021 0.000 0.997 353 E CA 1.409 57.817 56.400 0.013 0.000 0.810 353 E CB -0.218 29.486 29.700 0.007 0.000 0.738 353 E HN 0.231 nan 8.360 nan 0.000 0.467 354 A N 1.929 124.773 122.820 0.040 0.000 1.872 354 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 354 A C 2.333 179.953 177.584 0.059 0.000 1.187 354 A CA 1.118 53.191 52.037 0.061 0.000 0.614 354 A CB -0.707 18.355 19.000 0.105 0.000 0.826 354 A HN 0.242 nan 8.150 nan 0.000 0.442 355 L N -0.273 120.982 121.223 0.053 0.000 2.043 355 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 355 L C 2.023 178.887 176.870 -0.010 0.000 1.075 355 L CA 1.728 56.566 54.840 -0.005 0.000 0.752 355 L CB -0.813 41.228 42.059 -0.031 0.000 0.891 355 L HN 0.332 nan 8.230 nan 0.000 0.432 356 D N 0.126 120.526 120.400 -0.000 0.000 2.144 356 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 356 D C 2.240 178.539 176.300 -0.002 0.000 0.978 356 D CA 1.291 55.288 54.000 -0.004 0.000 0.833 356 D CB -0.107 40.691 40.800 -0.003 0.000 0.961 356 D HN 0.290 nan 8.370 nan 0.000 0.470 357 A N 0.424 123.247 122.820 0.004 0.000 1.969 357 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 357 A C 2.218 179.804 177.584 0.003 0.000 1.169 357 A CA 0.760 52.800 52.037 0.005 0.000 0.635 357 A CB -0.622 18.383 19.000 0.009 0.000 0.810 357 A HN 0.199 nan 8.150 nan 0.000 0.445 358 I N -0.447 120.125 120.570 0.003 0.000 2.202 358 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 358 I C 2.984 179.096 176.117 -0.008 0.000 1.091 358 I CA 0.965 62.263 61.300 -0.003 0.000 1.368 358 I CB -0.456 37.535 38.000 -0.015 0.000 1.058 358 I HN 0.338 nan 8.210 nan 0.000 0.410 359 A N 1.376 124.189 122.820 -0.012 0.000 1.877 359 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 359 A C 2.656 180.237 177.584 -0.005 0.000 1.186 359 A CA 2.838 54.869 52.037 -0.010 0.000 0.620 359 A CB -1.075 17.917 19.000 -0.013 0.000 0.822 359 A HN 0.358 nan 8.150 nan 0.000 0.443 360 K N -0.875 119.522 120.400 -0.004 0.000 2.015 360 K HA -0.240 4.080 4.320 -0.000 0.000 0.216 360 K C 2.418 179.017 176.600 -0.001 0.000 1.052 360 K CA 3.290 59.575 56.287 -0.002 0.000 0.937 360 K CB -1.773 30.726 32.500 -0.002 0.000 0.719 360 K HN 0.859 nan 8.250 nan 0.000 0.446 361 K N 0.316 120.716 120.400 0.000 0.000 2.103 361 K HA 0.293 4.613 4.320 -0.000 0.000 0.207 361 K C 2.648 179.250 176.600 0.003 0.000 1.048 361 K CA 1.847 58.136 56.287 0.002 0.000 0.930 361 K CB -1.174 31.328 32.500 0.003 0.000 0.716 361 K HN 0.910 nan 8.250 nan 0.000 0.444 362 A N 0.561 123.382 122.820 0.002 0.000 2.015 362 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 362 A C 2.424 180.011 177.584 0.004 0.000 1.163 362 A CA 1.671 53.710 52.037 0.003 0.000 0.646 362 A CB -0.318 18.683 19.000 0.001 0.000 0.806 362 A HN 0.564 nan 8.150 nan 0.000 0.448 363 M N -0.978 118.624 119.600 0.003 0.000 2.388 363 M HA 0.046 4.526 4.480 -0.000 0.000 0.265 363 M C 2.356 178.659 176.300 0.004 0.000 1.088 363 M CA 0.958 56.260 55.300 0.004 0.000 1.134 363 M CB -0.244 32.358 32.600 0.002 0.000 1.384 363 M HN 0.427 nan 8.290 nan 0.000 0.447 364 A N 1.049 123.871 122.820 0.004 0.000 2.015 364 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 364 A C 2.431 180.018 177.584 0.005 0.000 1.163 364 A CA 1.884 53.923 52.037 0.004 0.000 0.646 364 A CB -0.736 18.265 19.000 0.003 0.000 0.806 364 A HN 0.526 nan 8.150 nan 0.000 0.448 365 R N -1.756 118.748 120.500 0.006 0.000 2.290 365 R HA 0.437 4.777 4.340 -0.000 0.000 0.197 365 R C 1.603 177.908 176.300 0.009 0.000 0.913 365 R CA 1.931 58.036 56.100 0.007 0.000 1.040 365 R CB -1.656 28.649 30.300 0.008 0.000 0.992 365 R HN 1.513 nan 8.270 nan 0.000 0.500 366 K N 0.235 120.640 120.400 0.009 0.000 3.016 366 K HA -0.236 4.084 4.320 -0.000 0.000 0.262 366 K C 1.335 177.942 176.600 0.012 0.000 1.043 366 K CA 2.314 58.608 56.287 0.010 0.000 0.761 366 K CB -3.269 29.238 32.500 0.010 0.000 1.230 366 K HN 1.181 nan 8.250 nan 0.000 0.485 367 T N -4.342 110.219 114.554 0.012 0.000 3.067 367 T HA 0.411 4.761 4.350 -0.000 0.000 0.261 367 T C 2.230 176.939 174.700 0.014 0.000 1.110 367 T CA 1.292 63.400 62.100 0.013 0.000 1.113 367 T CB -0.080 68.796 68.868 0.013 0.000 0.917 367 T HN 2.436 nan 8.240 nan 0.000 0.499 368 G N 1.165 109.973 108.800 0.013 0.000 2.542 368 G HA2 0.012 3.972 3.960 -0.000 0.000 0.235 368 G HA3 0.012 3.972 3.960 -0.000 0.000 0.235 368 G C 0.937 175.844 174.900 0.012 0.000 1.286 368 G CA -0.003 45.106 45.100 0.014 0.000 0.904 368 G HN 1.055 nan 8.290 nan 0.000 0.577 369 A N -0.475 122.353 122.820 0.012 0.000 2.216 369 A HA 0.406 4.726 4.320 -0.000 0.000 0.214 369 A C 2.716 180.308 177.584 0.013 0.000 1.160 369 A CA 2.819 54.862 52.037 0.010 0.000 0.725 369 A CB -0.851 18.155 19.000 0.010 0.000 0.784 369 A HN 2.107 nan 8.150 nan 0.000 0.472 370 R N -0.544 119.965 120.500 0.014 0.000 2.062 370 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 370 R C 2.402 178.714 176.300 0.020 0.000 1.136 370 R CA 1.687 57.797 56.100 0.017 0.000 0.948 370 R CB -1.986 28.324 30.300 0.015 0.000 0.845 370 R HN 0.711 nan 8.270 nan 0.000 0.430 371 G N 0.298 109.108 108.800 0.017 0.000 2.776 371 G HA2 0.033 3.993 3.960 -0.000 0.000 0.209 371 G HA3 0.033 3.993 3.960 -0.000 0.000 0.209 371 G C 1.546 176.458 174.900 0.020 0.000 1.145 371 G CA 0.448 45.559 45.100 0.019 0.000 0.791 371 G HN 0.418 nan 8.290 nan 0.000 0.530 372 L N -0.497 120.737 121.223 0.018 0.000 1.994 372 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 372 L C 2.968 179.857 176.870 0.032 0.000 1.071 372 L CA 1.353 56.202 54.840 0.015 0.000 0.745 372 L CB -0.361 41.701 42.059 0.006 0.000 0.892 372 L HN 0.206 nan 8.230 nan 0.000 0.431 373 R N 0.119 120.651 120.500 0.054 0.000 2.091 373 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 373 R C 2.586 178.945 176.300 0.097 0.000 1.136 373 R CA 1.893 58.054 56.100 0.102 0.000 0.959 373 R CB -0.157 30.205 30.300 0.103 0.000 0.856 373 R HN 0.486 nan 8.270 nan 0.000 0.437 374 S N 0.080 115.819 115.700 0.064 0.000 2.399 374 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 374 S C 2.015 176.639 174.600 0.040 0.000 1.022 374 S CA 1.100 59.332 58.200 0.054 0.000 0.983 374 S CB -0.392 62.831 63.200 0.039 0.000 0.803 374 S HN 0.347 nan 8.310 nan 0.000 0.480 375 I N 1.172 121.759 120.570 0.028 0.000 2.286 375 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 375 I C 2.390 178.508 176.117 0.002 0.000 1.104 375 I CA 0.864 62.173 61.300 0.014 0.000 1.397 375 I CB -0.347 37.658 38.000 0.008 0.000 1.072 375 I HN 0.219 nan 8.210 nan 0.000 0.417 376 V N 0.606 120.517 119.914 -0.006 0.000 2.358 376 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 376 V C 2.429 178.440 176.094 -0.139 0.000 1.047 376 V CA 1.892 64.149 62.300 -0.072 0.000 1.035 376 V CB -0.632 31.128 31.823 -0.104 0.000 0.658 376 V HN 0.457 nan 8.190 nan 0.000 0.452 377 E N 0.391 120.576 120.200 -0.024 0.000 2.110 377 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 377 E C 2.222 178.843 176.600 0.035 0.000 0.988 377 E CA 1.302 57.735 56.400 0.055 0.000 0.804 377 E CB -0.193 29.622 29.700 0.192 0.000 0.745 377 E HN 0.570 nan 8.360 nan 0.000 0.458 378 A N 0.938 123.772 122.820 0.024 0.000 1.930 378 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 378 A C 2.302 179.891 177.584 0.008 0.000 1.175 378 A CA 1.575 53.624 52.037 0.020 0.000 0.627 378 A CB -0.528 18.481 19.000 0.016 0.000 0.815 378 A HN 0.383 nan 8.150 nan 0.000 0.443 379 A N -1.064 121.750 122.820 -0.010 0.000 2.119 379 A HA 0.278 4.597 4.320 -0.000 0.000 0.216 379 A C 1.774 179.345 177.584 -0.023 0.000 1.152 379 A CA 0.960 52.986 52.037 -0.017 0.000 0.708 379 A CB -0.264 18.723 19.000 -0.021 0.000 0.805 379 A HN 0.440 nan 8.150 nan 0.000 0.460 380 L N -0.452 120.757 121.223 -0.022 0.000 2.766 380 L HA 0.167 4.506 4.340 -0.000 0.000 0.242 380 L C 1.989 178.933 176.870 0.123 0.000 1.136 380 L CA -0.207 54.656 54.840 0.038 0.000 0.933 380 L CB 0.088 42.135 42.059 -0.020 0.000 1.241 380 L HN 0.340 nan 8.230 nan 0.000 0.522 381 L N 0.720 121.995 121.223 0.086 0.000 1.955 381 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 381 L C 1.948 178.887 176.870 0.114 0.000 1.072 381 L CA 2.252 57.151 54.840 0.098 0.000 0.755 381 L CB -0.460 41.632 42.059 0.056 0.000 0.888 381 L HN 0.302 nan 8.230 nan 0.000 0.432 382 D N -0.396 120.056 120.400 0.087 0.000 2.126 382 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 382 D C 2.067 178.464 176.300 0.161 0.000 1.001 382 D CA 2.079 56.147 54.000 0.113 0.000 0.841 382 D CB -0.329 40.515 40.800 0.072 0.000 0.949 382 D HN 0.385 nan 8.370 nan 0.000 0.446 383 T N 0.665 115.302 114.554 0.139 0.000 2.665 383 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 383 T C 2.085 176.858 174.700 0.121 0.000 1.035 383 T CA 1.170 63.364 62.100 0.157 0.000 1.151 383 T CB -0.212 68.791 68.868 0.226 0.000 0.862 383 T HN 0.192 nan 8.240 nan 0.000 0.438 384 M N -0.446 119.230 119.600 0.127 0.000 2.296 384 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 384 M C 2.117 178.430 176.300 0.021 0.000 1.064 384 M CA 1.338 56.630 55.300 -0.014 0.000 1.109 384 M CB -0.343 32.297 32.600 0.067 0.000 1.396 384 M HN 0.300 nan 8.290 nan 0.000 0.430 385 Y N 2.032 122.322 120.300 -0.016 0.000 2.109 385 Y HA -0.235 4.315 4.550 -0.000 0.000 0.285 385 Y C 1.585 177.472 175.900 -0.022 0.000 1.131 385 Y CA 2.147 60.239 58.100 -0.014 0.000 1.121 385 Y CB -0.238 38.224 38.460 0.004 0.000 0.987 385 Y HN 0.385 nan 8.280 nan 0.000 0.495 386 D N -0.279 120.050 120.400 -0.117 0.000 2.358 386 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 386 D C 1.569 177.799 176.300 -0.116 0.000 1.123 386 D CA 0.154 54.029 54.000 -0.209 0.000 0.833 386 D CB -0.404 40.365 40.800 -0.052 0.000 0.946 386 D HN 0.396 nan 8.370 nan 0.000 0.505 387 L N 0.781 121.935 121.223 -0.115 0.000 2.023 387 L HA 0.177 4.517 4.340 -0.000 0.000 0.205 387 L C -1.018 175.777 176.870 -0.124 0.000 1.073 387 L CA 1.550 56.320 54.840 -0.116 0.000 0.745 387 L CB -1.387 40.554 42.059 -0.196 0.000 0.900 387 L HN -0.115 nan 8.230 nan 0.000 0.435 388 P HA -0.012 nan 4.420 nan 0.000 0.236 388 P C 0.451 177.691 177.300 -0.100 0.000 1.172 388 P CA 1.059 64.085 63.100 -0.122 0.000 0.759 388 P CB -0.056 31.567 31.700 -0.130 0.000 0.843 389 S N -1.305 114.334 115.700 -0.102 0.000 2.663 389 S HA 0.320 4.790 4.470 -0.000 0.000 0.243 389 S C 0.475 175.053 174.600 -0.036 0.000 1.009 389 S CA -0.351 57.803 58.200 -0.077 0.000 0.988 389 S CB -0.284 62.850 63.200 -0.109 0.000 0.896 389 S HN 0.157 nan 8.310 nan 0.000 0.502 390 M N -0.321 119.265 119.600 -0.025 0.000 2.622 390 M HA 0.640 5.120 4.480 -0.000 0.000 0.276 390 M C -1.940 174.370 176.300 0.017 0.000 1.265 390 M CA -0.765 54.547 55.300 0.020 0.000 0.850 390 M CB 1.582 34.205 32.600 0.039 0.000 1.720 390 M HN -0.319 nan 8.290 nan 0.000 0.465 391 E N 2.245 122.486 120.200 0.069 0.000 2.103 391 E HA 0.426 4.776 4.350 -0.000 0.000 0.254 391 E C -1.532 175.080 176.600 0.019 0.000 0.940 391 E CA -0.266 56.167 56.400 0.056 0.000 0.771 391 E CB 0.777 30.529 29.700 0.087 0.000 1.153 391 E HN 0.518 nan 8.360 nan 0.000 0.428 392 D N 1.081 121.425 120.400 -0.094 0.000 2.252 392 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 392 D C 1.271 177.504 176.300 -0.112 0.000 1.009 392 D CA -0.522 53.336 54.000 -0.236 0.000 0.870 392 D CB 2.179 42.801 40.800 -0.297 0.000 1.251 392 D HN 0.235 nan 8.370 nan 0.000 0.460 393 V N 1.288 121.135 119.914 -0.112 0.000 2.302 393 V HA 0.007 4.127 4.120 -0.000 0.000 0.243 393 V C 0.784 176.852 176.094 -0.043 0.000 1.036 393 V CA 1.920 64.193 62.300 -0.045 0.000 1.020 393 V CB -0.443 31.368 31.823 -0.020 0.000 0.657 393 V HN 0.673 nan 8.190 nan 0.000 0.453 394 E N -1.126 119.031 120.200 -0.072 0.000 2.445 394 E HA 0.720 5.070 4.350 -0.000 0.000 0.279 394 E C -0.910 175.635 176.600 -0.092 0.000 1.018 394 E CA -0.327 56.038 56.400 -0.058 0.000 0.816 394 E CB 1.488 31.159 29.700 -0.049 0.000 1.356 394 E HN 0.450 nan 8.360 nan 0.000 0.462 395 K N 0.529 120.865 120.400 -0.108 0.000 2.482 395 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 395 K C -1.408 175.056 176.600 -0.226 0.000 0.936 395 K CA -0.606 55.592 56.287 -0.150 0.000 0.791 395 K CB 1.984 34.414 32.500 -0.117 0.000 1.213 395 K HN 0.362 nan 8.250 nan 0.000 0.428 396 V N 2.472 122.270 119.914 -0.193 0.000 2.409 396 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 396 V C -0.334 175.624 176.094 -0.226 0.000 1.020 396 V CA -0.999 61.177 62.300 -0.206 0.000 0.848 396 V CB 1.646 33.395 31.823 -0.123 0.000 0.990 396 V HN 0.623 nan 8.190 nan 0.000 0.430 397 V N 7.006 126.724 119.914 -0.326 0.000 2.334 397 V HA 0.394 4.514 4.120 -0.000 0.000 0.267 397 V C 0.301 176.309 176.094 -0.144 0.000 1.040 397 V CA -0.279 61.851 62.300 -0.282 0.000 0.866 397 V CB 0.779 32.316 31.823 -0.476 0.000 1.019 397 V HN 0.775 nan 8.190 nan 0.000 0.468 398 I N 1.779 122.297 120.570 -0.087 0.000 2.934 398 I HA 0.422 4.592 4.170 -0.000 0.000 0.315 398 I C 1.502 177.606 176.117 -0.021 0.000 0.997 398 I CA -0.562 60.714 61.300 -0.040 0.000 1.184 398 I CB 0.978 38.958 38.000 -0.033 0.000 1.400 398 I HN 0.660 nan 8.210 nan 0.000 0.549 399 D N 2.311 122.708 120.400 -0.004 0.000 2.144 399 D HA -0.250 4.390 4.640 -0.000 0.000 0.199 399 D C 1.670 177.969 176.300 -0.003 0.000 0.984 399 D CA 1.829 55.832 54.000 0.004 0.000 0.834 399 D CB -0.181 40.621 40.800 0.005 0.000 0.955 399 D HN 0.843 nan 8.370 nan 0.000 0.465 400 E N 1.066 121.261 120.200 -0.008 0.000 2.265 400 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 400 E C 1.985 178.579 176.600 -0.010 0.000 0.996 400 E CA 1.332 57.728 56.400 -0.007 0.000 0.832 400 E CB -0.864 28.831 29.700 -0.008 0.000 0.756 400 E HN 0.419 nan 8.360 nan 0.000 0.491 401 S N -1.003 114.687 115.700 -0.016 0.000 2.436 401 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 401 S C 2.079 176.671 174.600 -0.014 0.000 1.014 401 S CA 1.207 59.394 58.200 -0.021 0.000 0.950 401 S CB -0.069 63.106 63.200 -0.042 0.000 0.784 401 S HN 0.374 nan 8.310 nan 0.000 0.504 402 V N 1.363 121.273 119.914 -0.007 0.000 2.339 402 V HA 0.152 4.272 4.120 -0.000 0.000 0.234 402 V C 2.212 178.308 176.094 0.002 0.000 1.053 402 V CA 1.382 63.683 62.300 0.002 0.000 1.042 402 V CB -0.651 31.183 31.823 0.018 0.000 0.678 402 V HN 0.511 nan 8.190 nan 0.000 0.475 403 I N 0.862 121.434 120.570 0.003 0.000 2.226 403 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 403 I C 2.307 178.424 176.117 0.000 0.000 1.100 403 I CA 2.288 63.589 61.300 0.002 0.000 1.374 403 I CB -0.427 37.574 38.000 0.002 0.000 1.057 403 I HN 0.530 nan 8.210 nan 0.000 0.413 404 D N -0.791 119.608 120.400 -0.001 0.000 2.183 404 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 404 D C 1.921 178.220 176.300 -0.001 0.000 0.962 404 D CA 0.825 54.825 54.000 -0.001 0.000 0.849 404 D CB -0.678 40.120 40.800 -0.002 0.000 0.978 404 D HN 0.612 nan 8.370 nan 0.000 0.488 405 G N -0.171 108.628 108.800 -0.002 0.000 2.186 405 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.266 405 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.266 405 G C 1.114 176.014 174.900 -0.001 0.000 0.982 405 G CA 1.180 46.279 45.100 -0.002 0.000 0.670 405 G HN 0.621 nan 8.290 nan 0.000 0.533 406 Q N -0.044 119.755 119.800 -0.001 0.000 2.137 406 Q HA 0.154 4.494 4.340 -0.000 0.000 0.198 406 Q C 1.740 177.740 176.000 0.001 0.000 0.960 406 Q CA 1.169 56.972 55.803 0.000 0.000 0.847 406 Q CB 0.115 28.853 28.738 -0.000 0.000 0.915 406 Q HN 0.826 nan 8.270 nan 0.000 0.448 407 S N -0.165 115.534 115.700 -0.002 0.000 2.509 407 S HA 0.658 5.127 4.470 -0.000 0.000 0.297 407 S C -0.204 174.393 174.600 -0.004 0.000 1.118 407 S CA -0.830 57.369 58.200 -0.001 0.000 1.074 407 S CB 1.573 64.771 63.200 -0.004 0.000 1.038 407 S HN 0.177 nan 8.310 nan 0.000 0.498 408 K N 1.749 122.149 120.400 0.001 0.000 2.126 408 K HA 0.667 4.987 4.320 -0.000 0.000 0.257 408 K C -2.755 173.836 176.600 -0.015 0.000 1.007 408 K CA -1.965 54.323 56.287 0.001 0.000 0.928 408 K CB -1.452 31.058 32.500 0.016 0.000 1.013 408 K HN 0.691 nan 8.250 nan 0.000 0.473 409 P HA 0.068 nan 4.420 nan 0.000 0.267 409 P C -0.452 176.820 177.300 -0.047 0.000 1.201 409 P CA -0.589 62.473 63.100 -0.063 0.000 0.775 409 P CB 0.296 31.941 31.700 -0.093 0.000 0.854 410 L N 2.938 124.124 121.223 -0.061 0.000 2.367 410 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 410 L C -0.907 175.928 176.870 -0.060 0.000 1.129 410 L CA 0.133 54.948 54.840 -0.042 0.000 0.839 410 L CB -0.251 41.783 42.059 -0.040 0.000 1.133 410 L HN 0.104 nan 8.230 nan 0.000 0.453 411 L N 6.797 127.995 121.223 -0.043 0.000 2.287 411 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 411 L C -0.506 176.278 176.870 -0.142 0.000 1.022 411 L CA -0.108 54.654 54.840 -0.130 0.000 0.814 411 L CB 1.285 43.253 42.059 -0.152 0.000 1.217 411 L HN 0.450 nan 8.230 nan 0.000 0.420 412 I N 4.097 124.550 120.570 -0.196 0.000 2.354 412 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 412 I C -0.229 175.767 176.117 -0.202 0.000 0.989 412 I CA -0.244 60.997 61.300 -0.097 0.000 1.188 412 I CB 0.939 38.912 38.000 -0.044 0.000 1.342 412 I HN 0.334 nan 8.210 nan 0.000 0.457 413 Y N 0.000 120.302 120.300 0.003 0.000 2.660 413 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 413 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 413 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 413 Y HN 0.000 nan 8.280 nan 0.000 0.758