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 1m9t_1_B DATA FIRST_RESID 77 DATA SEQUENCE QYVRIKNWGS GEILHDTLHH KATSXXXXXX XXXLGSIMNP KSLTRGPRDK DATA SEQUENCE PTPLEELLPH AIEFINQYYG SFKEAKIEEH LARLEAVTKE IETTGTYQLT DATA SEQUENCE LDELIFATKM AWRNAPRCIG RIQWSNLQVF DARNCSTAQE MFQHICRHIL DATA SEQUENCE YATNNGNIRS AITVFPQRSD GKHDFRLWNS QLIRYAGYQM PDGTIRGDAA DATA SEQUENCE TLEFTQLCID LGWKPRYGRF DVLPLVLQAD GQDPEVFEIP PDLVLEVTME DATA SEQUENCE HPKYEWFQEL GLKWYALPAV ANMLLEVGGL EFPACPFNGW YMGTEIGVRD DATA SEQUENCE FCDTQRYNIL EEVGRRMGLE THTLASLWKD RAVTEINVAV LHSFQKQNVT DATA SEQUENCE IMDHHTASES FMKHMQNEYR ARGGCPADWI WLVPPVSGSI TPVFHQEMLN DATA SEQUENCE YVLSPFYYYQ IEPWKTHIWQ N 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 176.103 176.000 0.172 0.000 1.003 77 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 77 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 78 Y N -1.813 118.595 120.300 0.181 0.000 2.655 78 Y HA 0.898 5.448 4.550 0.000 0.000 0.336 78 Y C -0.756 175.212 175.900 0.114 0.000 1.154 78 Y CA -2.040 56.172 58.100 0.188 0.000 1.055 78 Y CB 0.714 39.267 38.460 0.156 0.000 1.295 78 Y HN 0.709 nan 8.280 nan 0.000 0.465 79 V N 2.165 122.295 119.914 0.361 0.000 2.435 79 V HA 0.512 4.632 4.120 0.000 0.000 0.290 79 V C -0.079 176.167 176.094 0.254 0.000 1.030 79 V CA -0.922 61.480 62.300 0.170 0.000 0.881 79 V CB 1.326 33.068 31.823 -0.134 0.000 0.983 79 V HN 0.754 nan 8.190 nan 0.000 0.445 80 R N 4.087 124.731 120.500 0.241 0.000 2.267 80 R HA 0.453 4.793 4.340 0.000 0.000 0.319 80 R C -0.950 175.347 176.300 -0.006 0.000 1.067 80 R CA -0.321 55.851 56.100 0.121 0.000 0.936 80 R CB 0.463 30.855 30.300 0.155 0.000 1.006 80 R HN 0.498 nan 8.270 nan 0.000 0.452 81 I N 4.108 124.608 120.570 -0.117 0.000 2.433 81 I HA 0.300 4.470 4.170 0.000 0.000 0.292 81 I C -0.143 175.861 176.117 -0.189 0.000 1.001 81 I CA -0.530 60.699 61.300 -0.117 0.000 1.119 81 I CB 1.632 39.547 38.000 -0.142 0.000 1.289 81 I HN 0.563 nan 8.210 nan 0.000 0.438 82 K N 5.252 125.568 120.400 -0.140 0.000 2.259 82 K HA 0.363 4.683 4.320 0.000 0.000 0.252 82 K C -0.560 175.911 176.600 -0.214 0.000 0.936 82 K CA -0.618 55.502 56.287 -0.278 0.000 0.810 82 K CB 1.648 33.854 32.500 -0.491 0.000 1.143 82 K HN 0.524 nan 8.250 nan 0.000 0.427 83 N N 3.936 122.489 118.700 -0.246 0.000 2.444 83 N HA 0.109 4.849 4.740 0.000 0.000 0.262 83 N C -0.372 175.061 175.510 -0.128 0.000 0.974 83 N CA -0.384 52.636 53.050 -0.051 0.000 0.933 83 N CB 0.491 38.965 38.487 -0.022 0.000 1.137 83 N HN 0.654 nan 8.380 nan 0.000 0.498 84 W N 2.272 123.637 121.300 0.108 0.000 3.077 84 W HA 0.234 4.894 4.660 0.000 0.000 0.245 84 W C 1.941 178.490 176.519 0.050 0.000 1.316 84 W CA -0.004 57.398 57.345 0.096 0.000 1.537 84 W CB 0.254 29.803 29.460 0.149 0.000 1.131 84 W HN 0.678 nan 8.180 nan 0.000 0.695 85 G N -0.787 108.123 108.800 0.183 0.000 2.545 85 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 85 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 85 G C 1.386 176.288 174.900 0.003 0.000 1.144 85 G CA 0.977 46.091 45.100 0.025 0.000 0.813 85 G HN 0.233 nan 8.290 nan 0.000 0.531 86 S N -1.551 114.146 115.700 -0.005 0.000 2.603 86 S HA 0.402 4.872 4.470 0.000 0.000 0.232 86 S C 1.823 176.377 174.600 -0.077 0.000 1.016 86 S CA 0.997 59.175 58.200 -0.036 0.000 0.976 86 S CB 0.538 63.721 63.200 -0.030 0.000 0.921 86 S HN 1.411 nan 8.310 nan 0.000 0.516 87 G N 1.691 110.416 108.800 -0.125 0.000 2.257 87 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 87 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 87 G C -0.070 174.704 174.900 -0.209 0.000 0.984 87 G CA 0.540 45.522 45.100 -0.196 0.000 0.626 87 G HN 0.759 nan 8.290 nan 0.000 0.540 88 E N 0.690 120.790 120.200 -0.166 0.000 2.452 88 E HA 0.307 4.657 4.350 0.000 0.000 0.261 88 E C 0.264 176.722 176.600 -0.236 0.000 0.987 88 E CA -0.155 56.141 56.400 -0.173 0.000 0.926 88 E CB 0.138 29.756 29.700 -0.137 0.000 0.934 88 E HN 0.240 nan 8.360 nan 0.000 0.452 89 I N 5.359 125.772 120.570 -0.262 0.000 2.530 89 I HA 0.363 4.533 4.170 0.000 0.000 0.297 89 I C -0.106 175.733 176.117 -0.462 0.000 1.011 89 I CA -0.641 60.448 61.300 -0.351 0.000 1.107 89 I CB 1.278 39.074 38.000 -0.340 0.000 1.285 89 I HN 0.558 nan 8.210 nan 0.000 0.436 90 L N 4.890 125.776 121.223 -0.562 0.000 2.371 90 L HA 0.485 4.825 4.340 0.000 0.000 0.262 90 L C -0.786 175.689 176.870 -0.658 0.000 1.006 90 L CA -0.814 53.643 54.840 -0.637 0.000 0.818 90 L CB 2.470 44.028 42.059 -0.835 0.000 1.354 90 L HN 0.449 nan 8.230 nan 0.000 0.415 91 H N 1.196 120.135 119.070 -0.219 0.000 2.551 91 H HA 0.224 4.780 4.556 0.000 0.000 0.321 91 H C -1.240 174.165 175.328 0.128 0.000 1.028 91 H CA -0.595 55.318 56.048 -0.226 0.000 1.215 91 H CB 2.206 31.549 29.762 -0.699 0.000 1.414 91 H HN 0.473 nan 8.280 nan 0.000 0.480 92 D N 2.575 123.178 120.400 0.339 0.000 2.347 92 D HA 0.049 4.689 4.640 0.000 0.000 0.235 92 D C 0.851 177.361 176.300 0.350 0.000 1.149 92 D CA -0.069 54.168 54.000 0.395 0.000 0.850 92 D CB 1.195 42.197 40.800 0.338 0.000 1.061 92 D HN 0.651 nan 8.370 nan 0.000 0.487 93 T N 1.039 115.724 114.554 0.219 0.000 2.990 93 T HA -0.047 4.303 4.350 0.000 0.000 0.249 93 T C 1.917 176.547 174.700 -0.117 0.000 1.039 93 T CA -0.225 61.932 62.100 0.095 0.000 1.036 93 T CB 0.070 69.034 68.868 0.161 0.000 0.994 93 T HN 0.246 nan 8.240 nan 0.000 0.489 94 L N 3.119 124.308 121.223 -0.056 0.000 2.131 94 L HA -0.109 4.231 4.340 0.000 0.000 0.210 94 L C 2.622 179.318 176.870 -0.290 0.000 1.092 94 L CA 1.829 56.615 54.840 -0.090 0.000 0.759 94 L CB -0.856 41.206 42.059 0.005 0.000 0.903 94 L HN 0.570 nan 8.230 nan 0.000 0.435 95 H N -2.416 116.265 119.070 -0.649 0.000 2.518 95 H HA -0.210 4.346 4.556 0.000 0.000 0.292 95 H C 1.689 176.699 175.328 -0.531 0.000 1.068 95 H CA 1.957 57.312 56.048 -1.156 0.000 1.275 95 H CB -1.003 28.132 29.762 -1.045 0.000 1.375 95 H HN 0.594 nan 8.280 nan 0.000 0.563 96 H N 0.802 119.375 119.070 -0.827 0.000 2.457 96 H HA 0.037 4.593 4.556 0.000 0.000 0.294 96 H C 1.660 176.840 175.328 -0.248 0.000 1.064 96 H CA 0.639 56.379 56.048 -0.514 0.000 1.330 96 H CB 0.416 29.925 29.762 -0.421 0.000 1.395 96 H HN 0.153 nan 8.280 nan 0.000 0.541 97 K N 0.992 121.341 120.400 -0.084 0.000 2.525 97 K HA 0.138 4.458 4.320 0.000 0.000 0.192 97 K C 0.450 177.054 176.600 0.007 0.000 1.029 97 K CA 0.100 56.379 56.287 -0.014 0.000 1.029 97 K CB 0.150 32.657 32.500 0.011 0.000 0.814 97 K HN 0.161 nan 8.250 nan 0.000 0.503 98 A N 2.095 124.897 122.820 -0.030 0.000 2.594 98 A HA 0.002 4.323 4.320 0.000 0.000 0.291 98 A C 0.709 178.307 177.584 0.023 0.000 1.374 98 A CA 0.331 52.384 52.037 0.026 0.000 1.025 98 A CB -0.655 18.345 19.000 0.001 0.000 1.072 98 A HN 0.172 nan 8.150 nan 0.000 0.555 99 T N 1.819 116.389 114.554 0.027 0.000 3.541 99 T HA 0.175 4.525 4.350 0.000 0.000 0.255 99 T C 0.570 175.284 174.700 0.024 0.000 1.158 99 T CA 0.927 63.047 62.100 0.034 0.000 1.000 99 T CB -1.082 67.804 68.868 0.030 0.000 1.008 99 T HN 0.935 nan 8.240 nan 0.000 0.568 111 G N 0.725 109.554 108.800 0.047 0.000 2.910 111 G HA2 -0.122 3.838 3.960 0.000 0.000 0.206 111 G HA3 -0.122 3.838 3.960 0.000 0.000 0.206 111 G C 0.791 175.740 174.900 0.082 0.000 1.406 111 G CA 1.006 46.137 45.100 0.051 0.000 0.816 111 G HN 0.577 nan 8.290 nan 0.000 0.669 112 S N 0.452 116.205 115.700 0.088 0.000 2.489 112 S HA 0.485 4.955 4.470 0.000 0.000 0.237 112 S C 0.082 174.761 174.600 0.132 0.000 1.220 112 S CA -0.759 57.517 58.200 0.126 0.000 1.231 112 S CB 0.124 63.392 63.200 0.113 0.000 0.900 112 S HN 0.151 nan 8.310 nan 0.000 0.492 113 I N 2.301 122.945 120.570 0.124 0.000 2.471 113 I HA 0.198 4.368 4.170 0.000 0.000 0.286 113 I C 1.407 177.620 176.117 0.160 0.000 1.079 113 I CA -0.267 61.103 61.300 0.116 0.000 1.398 113 I CB 0.700 38.753 38.000 0.089 0.000 1.403 113 I HN 0.428 nan 8.210 nan 0.000 0.530 114 M N 6.176 125.867 119.600 0.152 0.000 2.064 114 M HA -0.065 4.415 4.480 0.000 0.000 0.260 114 M C 0.597 176.966 176.300 0.114 0.000 1.073 114 M CA 1.945 57.361 55.300 0.193 0.000 1.124 114 M CB 0.028 32.708 32.600 0.133 0.000 1.326 114 M HN 0.482 nan 8.290 nan 0.000 0.410 115 N N 1.303 120.018 118.700 0.025 0.000 2.918 115 N HA 0.353 5.093 4.740 0.000 0.000 0.270 115 N C -2.610 172.936 175.510 0.060 0.000 1.536 115 N CA -0.889 52.138 53.050 -0.038 0.000 0.877 115 N CB 0.450 38.819 38.487 -0.197 0.000 1.190 115 N HN 0.328 nan 8.380 nan 0.000 0.492 116 P HA 0.220 nan 4.420 nan 0.000 0.276 116 P C 0.568 177.943 177.300 0.126 0.000 1.244 116 P CA -0.349 62.814 63.100 0.106 0.000 0.801 116 P CB 2.008 33.772 31.700 0.106 0.000 1.006 117 K N 0.355 120.808 120.400 0.090 0.000 2.147 117 K HA -0.091 4.229 4.320 0.000 0.000 0.205 117 K C 2.063 178.728 176.600 0.109 0.000 1.049 117 K CA 1.826 58.164 56.287 0.085 0.000 0.936 117 K CB -0.377 32.152 32.500 0.049 0.000 0.722 117 K HN 0.535 nan 8.250 nan 0.000 0.446 118 S N 0.978 116.740 115.700 0.104 0.000 2.442 118 S HA -0.093 4.377 4.470 0.000 0.000 0.236 118 S C 1.604 176.310 174.600 0.177 0.000 1.007 118 S CA 0.893 59.156 58.200 0.104 0.000 0.965 118 S CB -0.249 62.989 63.200 0.064 0.000 0.773 118 S HN 0.235 nan 8.310 nan 0.000 0.504 119 L N 0.976 122.338 121.223 0.232 0.000 2.728 119 L HA 0.296 4.636 4.340 0.000 0.000 0.238 119 L C -0.213 176.948 176.870 0.484 0.000 1.143 119 L CA -0.078 54.953 54.840 0.318 0.000 0.937 119 L CB 0.255 42.445 42.059 0.220 0.000 1.225 119 L HN 0.165 nan 8.230 nan 0.000 0.507 120 T N 0.087 114.869 114.554 0.380 0.000 2.792 120 T HA 0.419 4.769 4.350 0.000 0.000 0.280 120 T C -0.440 174.307 174.700 0.080 0.000 0.990 120 T CA -0.451 61.818 62.100 0.282 0.000 0.960 120 T CB 2.219 71.196 68.868 0.181 0.000 0.939 120 T HN -0.085 nan 8.240 nan 0.000 0.439 121 R N 2.184 122.682 120.500 -0.003 0.000 2.272 121 R HA 0.600 4.940 4.340 0.000 0.000 0.323 121 R C 0.544 176.796 176.300 -0.080 0.000 1.002 121 R CA -0.416 55.563 56.100 -0.201 0.000 0.900 121 R CB 0.125 30.171 30.300 -0.424 0.000 1.151 121 R HN 0.819 nan 8.270 nan 0.000 0.507 122 G N 3.566 112.321 108.800 -0.075 0.000 2.553 122 G HA2 0.316 4.276 3.960 0.000 0.000 0.278 122 G HA3 0.316 4.276 3.960 0.000 0.000 0.278 122 G C -1.966 172.897 174.900 -0.063 0.000 1.349 122 G CA -0.866 44.197 45.100 -0.062 0.000 1.037 122 G HN 0.597 nan 8.290 nan 0.000 0.508 123 P HA 0.386 nan 4.420 nan 0.000 0.275 123 P C -0.796 176.478 177.300 -0.045 0.000 1.266 123 P CA -0.299 62.769 63.100 -0.054 0.000 0.793 123 P CB 1.217 32.879 31.700 -0.063 0.000 1.074 124 R N -0.233 120.244 120.500 -0.037 0.000 2.707 124 R HA 0.265 4.605 4.340 0.000 0.000 0.272 124 R C -0.348 175.935 176.300 -0.028 0.000 1.011 124 R CA -0.484 55.598 56.100 -0.029 0.000 0.893 124 R CB 1.435 31.721 30.300 -0.024 0.000 1.233 124 R HN 0.431 nan 8.270 nan 0.000 0.464 125 D N -0.097 120.288 120.400 -0.024 0.000 2.469 125 D HA 0.148 4.788 4.640 0.000 0.000 0.213 125 D C -0.372 175.921 176.300 -0.011 0.000 1.135 125 D CA -0.016 53.969 54.000 -0.025 0.000 0.834 125 D CB 0.647 41.430 40.800 -0.028 0.000 1.009 125 D HN 0.172 nan 8.370 nan 0.000 0.507 126 K N 0.097 120.495 120.400 -0.004 0.000 2.508 126 K HA 0.518 4.838 4.320 0.000 0.000 0.260 126 K C -2.948 173.657 176.600 0.008 0.000 0.949 126 K CA -1.969 54.322 56.287 0.005 0.000 0.834 126 K CB 2.422 34.923 32.500 0.003 0.000 1.365 126 K HN -0.204 nan 8.250 nan 0.000 0.437 127 P HA 0.037 nan 4.420 nan 0.000 0.272 127 P C -0.785 176.522 177.300 0.011 0.000 1.230 127 P CA -0.219 62.889 63.100 0.015 0.000 0.788 127 P CB 0.376 32.089 31.700 0.021 0.000 0.949 128 T N 3.756 118.318 114.554 0.012 0.000 2.867 128 T HA 0.125 4.475 4.350 0.000 0.000 0.297 128 T C -2.033 172.680 174.700 0.021 0.000 0.989 128 T CA -0.497 61.615 62.100 0.019 0.000 1.159 128 T CB -0.698 68.190 68.868 0.033 0.000 0.928 128 T HN 0.309 nan 8.240 nan 0.000 0.538 129 P HA -0.001 nan 4.420 nan 0.000 0.265 129 P C 1.159 178.461 177.300 0.003 0.000 1.187 129 P CA -0.441 62.662 63.100 0.005 0.000 0.766 129 P CB 0.437 32.136 31.700 -0.002 0.000 0.820 130 L N 3.963 125.186 121.223 -0.001 0.000 1.990 130 L HA -0.216 4.124 4.340 0.000 0.000 0.213 130 L C 1.751 178.605 176.870 -0.027 0.000 1.072 130 L CA 2.546 57.382 54.840 -0.007 0.000 0.755 130 L CB -1.401 40.654 42.059 -0.007 0.000 0.889 130 L HN 0.454 nan 8.230 nan 0.000 0.432 131 E N -0.657 119.523 120.200 -0.033 0.000 2.331 131 E HA -0.239 4.111 4.350 0.000 0.000 0.199 131 E C 1.865 178.412 176.600 -0.088 0.000 1.008 131 E CA 1.473 57.842 56.400 -0.052 0.000 0.843 131 E CB -0.414 29.261 29.700 -0.041 0.000 0.761 131 E HN 0.677 nan 8.360 nan 0.000 0.507 132 E N -0.350 119.799 120.200 -0.085 0.000 2.162 132 E HA 0.007 4.357 4.350 0.000 0.000 0.193 132 E C 1.761 178.247 176.600 -0.189 0.000 0.953 132 E CA 0.169 56.481 56.400 -0.146 0.000 0.849 132 E CB 0.011 29.681 29.700 -0.049 0.000 0.810 132 E HN 0.287 nan 8.360 nan 0.000 0.470 133 L N 1.255 122.457 121.223 -0.036 0.000 2.027 133 L HA -0.096 4.245 4.340 0.000 0.000 0.206 133 L C 2.248 179.130 176.870 0.020 0.000 1.074 133 L CA 1.230 56.103 54.840 0.055 0.000 0.745 133 L CB -0.683 41.429 42.059 0.088 0.000 0.898 133 L HN 0.240 nan 8.230 nan 0.000 0.433 134 L N 0.321 121.523 121.223 -0.036 0.000 2.013 134 L HA -0.141 4.199 4.340 0.000 0.000 0.212 134 L C -0.442 176.397 176.870 -0.052 0.000 1.073 134 L CA 2.305 57.111 54.840 -0.057 0.000 0.753 134 L CB -1.922 40.102 42.059 -0.058 0.000 0.890 134 L HN 0.206 nan 8.230 nan 0.000 0.432 135 P HA -0.112 nan 4.420 nan 0.000 0.217 135 P C 1.279 178.605 177.300 0.044 0.000 1.151 135 P CA 1.339 64.401 63.100 -0.064 0.000 0.828 135 P CB -0.141 31.472 31.700 -0.145 0.000 0.788 136 H N -0.403 118.705 119.070 0.063 0.000 2.353 136 H HA 0.012 4.568 4.556 0.000 0.000 0.300 136 H C 1.975 177.400 175.328 0.162 0.000 1.090 136 H CA 1.466 57.579 56.048 0.109 0.000 1.327 136 H CB -1.100 28.725 29.762 0.105 0.000 1.383 136 H HN 0.034 nan 8.280 nan 0.000 0.508 137 A N 0.926 123.888 122.820 0.237 0.000 1.877 137 A HA -0.115 4.205 4.320 0.000 0.000 0.216 137 A C 2.688 180.366 177.584 0.157 0.000 1.186 137 A CA 1.421 53.550 52.037 0.153 0.000 0.620 137 A CB -0.843 17.997 19.000 -0.267 0.000 0.822 137 A HN 0.308 nan 8.150 nan 0.000 0.443 138 I N -0.646 119.971 120.570 0.080 0.000 2.226 138 I HA -0.231 3.939 4.170 0.000 0.000 0.245 138 I C 2.657 178.854 176.117 0.134 0.000 1.100 138 I CA 1.496 62.843 61.300 0.079 0.000 1.374 138 I CB -0.268 37.751 38.000 0.032 0.000 1.057 138 I HN 0.364 nan 8.210 nan 0.000 0.413 139 E N 0.915 121.214 120.200 0.166 0.000 2.051 139 E HA -0.265 4.085 4.350 0.000 0.000 0.192 139 E C 2.126 178.849 176.600 0.205 0.000 0.991 139 E CA 1.601 58.106 56.400 0.174 0.000 0.799 139 E CB -0.268 29.555 29.700 0.204 0.000 0.748 139 E HN 0.420 nan 8.360 nan 0.000 0.449 140 F N 1.510 121.562 119.950 0.170 0.000 2.075 140 F HA -0.215 4.312 4.527 0.000 0.000 0.297 140 F C 2.194 178.118 175.800 0.207 0.000 1.113 140 F CA 1.189 59.313 58.000 0.207 0.000 1.218 140 F CB -0.351 38.790 39.000 0.236 0.000 0.984 140 F HN -0.025 nan 8.300 nan 0.000 0.472 141 I N 0.953 121.562 120.570 0.066 0.000 2.248 141 I HA -0.337 3.833 4.170 0.000 0.000 0.248 141 I C 2.089 178.202 176.117 -0.006 0.000 1.107 141 I CA 1.333 62.657 61.300 0.039 0.000 1.373 141 I CB -1.608 36.511 38.000 0.198 0.000 1.055 141 I HN 0.281 nan 8.210 nan 0.000 0.418 142 N N 0.692 119.407 118.700 0.026 0.000 2.084 142 N HA -0.229 4.511 4.740 0.000 0.000 0.190 142 N C 1.864 177.293 175.510 -0.135 0.000 1.030 142 N CA 1.171 54.220 53.050 -0.001 0.000 0.849 142 N CB -0.396 38.151 38.487 0.099 0.000 1.012 142 N HN 0.501 nan 8.380 nan 0.000 0.423 143 Q N -0.270 119.471 119.800 -0.099 0.000 2.096 143 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 143 Q C 2.046 177.896 176.000 -0.249 0.000 0.982 143 Q CA 1.361 57.121 55.803 -0.071 0.000 0.850 143 Q CB -0.214 28.568 28.738 0.074 0.000 0.901 143 Q HN 0.494 nan 8.270 nan 0.000 0.422 144 Y N -0.273 119.608 120.300 -0.697 0.000 2.049 144 Y HA -0.324 4.226 4.550 0.000 0.000 0.277 144 Y C 1.716 177.116 175.900 -0.833 0.000 1.143 144 Y CA 2.133 59.545 58.100 -1.146 0.000 1.115 144 Y CB -0.536 37.235 38.460 -1.148 0.000 0.975 144 Y HN 0.174 nan 8.280 nan 0.000 0.487 145 Y N 0.228 120.002 120.300 -0.877 0.000 2.403 145 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 145 Y C 2.498 177.796 175.900 -1.002 0.000 1.143 145 Y CA 1.215 58.512 58.100 -1.340 0.000 1.257 145 Y CB -0.757 36.916 38.460 -1.312 0.000 0.984 145 Y HN 0.305 nan 8.280 nan 0.000 0.550 146 G N -1.538 106.974 108.800 -0.479 0.000 2.712 146 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 146 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 146 G C 1.576 176.410 174.900 -0.109 0.000 1.142 146 G CA 0.770 45.732 45.100 -0.231 0.000 0.789 146 G HN 0.442 nan 8.290 nan 0.000 0.535 147 S N -0.288 115.349 115.700 -0.105 0.000 2.558 147 S HA 0.302 4.772 4.470 0.000 0.000 0.217 147 S C 0.590 175.294 174.600 0.173 0.000 0.975 147 S CA -0.713 57.527 58.200 0.065 0.000 0.912 147 S CB -0.367 62.891 63.200 0.097 0.000 0.776 147 S HN 0.204 nan 8.310 nan 0.000 0.526 148 F N 2.170 121.973 119.950 -0.244 0.000 2.418 148 F HA 0.331 4.858 4.527 0.000 0.000 0.341 148 F C 1.787 177.532 175.800 -0.092 0.000 1.120 148 F CA -0.939 56.952 58.000 -0.181 0.000 1.232 148 F CB 0.823 39.706 39.000 -0.196 0.000 1.175 148 F HN 0.031 nan 8.300 nan 0.000 0.569 149 K N 0.794 121.251 120.400 0.096 0.000 2.116 149 K HA -0.056 4.265 4.320 0.000 0.000 0.203 149 K C 0.007 176.649 176.600 0.069 0.000 1.052 149 K CA 1.033 57.354 56.287 0.057 0.000 0.952 149 K CB 0.247 32.759 32.500 0.019 0.000 0.729 149 K HN 0.495 nan 8.250 nan 0.000 0.446 150 E N 1.367 121.626 120.200 0.098 0.000 2.070 150 E HA 0.208 4.558 4.350 0.000 0.000 0.261 150 E C -1.144 175.539 176.600 0.139 0.000 0.926 150 E CA -0.293 56.162 56.400 0.092 0.000 0.760 150 E CB 1.329 31.073 29.700 0.073 0.000 1.133 150 E HN 0.288 nan 8.360 nan 0.000 0.420 151 A N 3.808 126.674 122.820 0.077 0.000 2.546 151 A HA 0.020 4.340 4.320 0.000 0.000 0.243 151 A C 0.353 177.955 177.584 0.030 0.000 1.063 151 A CA 0.276 52.328 52.037 0.024 0.000 0.757 151 A CB 0.135 19.136 19.000 0.001 0.000 0.991 151 A HN 0.380 nan 8.150 nan 0.000 0.503 152 K N 3.938 124.336 120.400 -0.003 0.000 2.459 152 K HA 0.211 4.531 4.320 0.000 0.000 0.218 152 K C 0.495 177.083 176.600 -0.020 0.000 1.067 152 K CA -0.596 55.712 56.287 0.033 0.000 1.045 152 K CB 0.398 32.975 32.500 0.128 0.000 1.623 152 K HN 0.658 nan 8.250 nan 0.000 0.509 153 I N 1.532 122.088 120.570 -0.025 0.000 2.145 153 I HA -0.347 3.823 4.170 0.000 0.000 0.244 153 I C 2.026 178.080 176.117 -0.105 0.000 1.075 153 I CA 1.771 63.034 61.300 -0.062 0.000 1.332 153 I CB -0.565 37.400 38.000 -0.058 0.000 1.033 153 I HN 0.558 nan 8.210 nan 0.000 0.410 154 E N 0.824 120.983 120.200 -0.068 0.000 2.023 154 E HA -0.239 4.111 4.350 0.000 0.000 0.196 154 E C 2.013 178.555 176.600 -0.097 0.000 1.003 154 E CA 1.383 57.742 56.400 -0.069 0.000 0.809 154 E CB -0.347 29.337 29.700 -0.027 0.000 0.755 154 E HN 0.615 nan 8.360 nan 0.000 0.449 155 E N 0.108 120.263 120.200 -0.074 0.000 2.077 155 E HA -0.207 4.144 4.350 0.000 0.000 0.193 155 E C 2.179 178.524 176.600 -0.425 0.000 0.989 155 E CA 0.871 57.217 56.400 -0.090 0.000 0.800 155 E CB -0.348 29.429 29.700 0.127 0.000 0.746 155 E HN 0.450 nan 8.360 nan 0.000 0.452 156 H N 0.456 118.987 119.070 -0.899 0.000 2.289 156 H HA -0.185 4.372 4.556 0.000 0.000 0.296 156 H C 2.339 177.271 175.328 -0.661 0.000 1.091 156 H CA 1.213 56.431 56.048 -1.383 0.000 1.274 156 H CB 0.079 29.360 29.762 -0.802 0.000 1.364 156 H HN 0.080 nan 8.280 nan 0.000 0.490 157 L N 0.833 121.841 121.223 -0.359 0.000 2.046 157 L HA -0.076 4.264 4.340 0.000 0.000 0.208 157 L C 2.677 179.442 176.870 -0.175 0.000 1.077 157 L CA 1.792 56.457 54.840 -0.292 0.000 0.747 157 L CB -0.887 41.025 42.059 -0.246 0.000 0.896 157 L HN 0.430 nan 8.230 nan 0.000 0.432 158 A N -0.861 121.872 122.820 -0.145 0.000 1.972 158 A HA -0.227 4.093 4.320 0.000 0.000 0.219 158 A C 2.410 179.967 177.584 -0.045 0.000 1.169 158 A CA 1.674 53.666 52.037 -0.075 0.000 0.635 158 A CB -0.504 18.469 19.000 -0.044 0.000 0.810 158 A HN 0.415 nan 8.150 nan 0.000 0.446 159 R N -0.133 120.330 120.500 -0.061 0.000 2.090 159 R HA 0.110 4.450 4.340 0.000 0.000 0.228 159 R C 1.856 178.171 176.300 0.025 0.000 1.110 159 R CA 1.216 57.336 56.100 0.033 0.000 0.973 159 R CB -0.749 29.635 30.300 0.139 0.000 0.869 159 R HN 0.491 nan 8.270 nan 0.000 0.440 160 L N 0.269 121.479 121.223 -0.020 0.000 2.042 160 L HA -0.168 4.172 4.340 0.000 0.000 0.210 160 L C 2.518 179.365 176.870 -0.039 0.000 1.076 160 L CA 2.014 56.843 54.840 -0.018 0.000 0.749 160 L CB -0.465 41.558 42.059 -0.060 0.000 0.893 160 L HN 0.406 nan 8.230 nan 0.000 0.432 161 E N -0.050 120.121 120.200 -0.049 0.000 2.072 161 E HA -0.222 4.128 4.350 0.000 0.000 0.191 161 E C 2.197 178.782 176.600 -0.024 0.000 0.985 161 E CA 1.078 57.453 56.400 -0.042 0.000 0.801 161 E CB 0.019 29.692 29.700 -0.046 0.000 0.750 161 E HN 0.456 nan 8.360 nan 0.000 0.452 162 A N 0.526 123.342 122.820 -0.007 0.000 1.877 162 A HA -0.138 4.182 4.320 0.000 0.000 0.216 162 A C 2.409 180.000 177.584 0.012 0.000 1.186 162 A CA 1.504 53.549 52.037 0.014 0.000 0.620 162 A CB -0.749 18.274 19.000 0.038 0.000 0.822 162 A HN 0.225 nan 8.150 nan 0.000 0.443 163 V N -0.164 119.749 119.914 -0.002 0.000 2.343 163 V HA -0.229 3.891 4.120 0.000 0.000 0.247 163 V C 2.742 178.762 176.094 -0.123 0.000 1.051 163 V CA 2.455 64.713 62.300 -0.071 0.000 1.036 163 V CB -1.292 30.440 31.823 -0.152 0.000 0.654 163 V HN 0.615 nan 8.190 nan 0.000 0.451 164 T N -0.631 113.868 114.554 -0.092 0.000 2.720 164 T HA -0.269 4.081 4.350 0.000 0.000 0.268 164 T C 1.979 176.650 174.700 -0.049 0.000 1.037 164 T CA 1.917 63.969 62.100 -0.079 0.000 1.144 164 T CB -0.180 68.653 68.868 -0.059 0.000 0.864 164 T HN 0.413 nan 8.240 nan 0.000 0.444 165 K N 0.640 121.023 120.400 -0.028 0.000 2.062 165 K HA -0.070 4.250 4.320 0.000 0.000 0.205 165 K C 2.416 179.018 176.600 0.004 0.000 1.051 165 K CA 1.211 57.492 56.287 -0.011 0.000 0.941 165 K CB -0.042 32.456 32.500 -0.004 0.000 0.719 165 K HN 0.376 nan 8.250 nan 0.000 0.440 166 E N 0.630 120.840 120.200 0.015 0.000 2.085 166 E HA -0.205 4.145 4.350 0.000 0.000 0.194 166 E C 1.884 178.515 176.600 0.051 0.000 0.994 166 E CA 1.357 57.785 56.400 0.047 0.000 0.801 166 E CB -0.025 29.729 29.700 0.091 0.000 0.743 166 E HN 0.313 nan 8.360 nan 0.000 0.453 167 I N 0.745 121.329 120.570 0.024 0.000 2.252 167 I HA -0.245 3.925 4.170 0.000 0.000 0.245 167 I C 2.202 178.329 176.117 0.017 0.000 1.102 167 I CA 1.316 62.632 61.300 0.027 0.000 1.385 167 I CB -0.256 37.721 38.000 -0.037 0.000 1.064 167 I HN 0.160 nan 8.210 nan 0.000 0.414 168 E N 0.224 120.424 120.200 0.000 0.000 2.106 168 E HA -0.179 4.172 4.350 0.000 0.000 0.192 168 E C 2.125 178.730 176.600 0.008 0.000 0.984 168 E CA 1.915 58.315 56.400 -0.000 0.000 0.806 168 E CB -0.063 29.632 29.700 -0.009 0.000 0.750 168 E HN 0.600 nan 8.360 nan 0.000 0.458 169 T N -1.953 112.609 114.554 0.013 0.000 3.009 169 T HA -0.051 4.300 4.350 0.000 0.000 0.258 169 T C 2.075 176.788 174.700 0.022 0.000 1.063 169 T CA 1.248 63.357 62.100 0.016 0.000 1.139 169 T CB -0.094 68.783 68.868 0.016 0.000 0.890 169 T HN 0.188 nan 8.240 nan 0.000 0.471 170 T N -2.704 111.868 114.554 0.031 0.000 2.985 170 T HA 0.510 4.860 4.350 0.000 0.000 0.254 170 T C 1.877 176.599 174.700 0.038 0.000 1.021 170 T CA 0.674 62.795 62.100 0.035 0.000 0.957 170 T CB -0.041 68.853 68.868 0.043 0.000 1.047 170 T HN 0.884 nan 8.240 nan 0.000 0.511 171 G N 0.173 108.998 108.800 0.041 0.000 2.179 171 G HA2 -0.175 3.785 3.960 0.000 0.000 0.260 171 G HA3 -0.175 3.785 3.960 0.000 0.000 0.260 171 G C 0.197 175.136 174.900 0.065 0.000 0.977 171 G CA 0.577 45.702 45.100 0.042 0.000 0.641 171 G HN 1.057 nan 8.290 nan 0.000 0.533 172 T N -1.619 112.992 114.554 0.096 0.000 2.658 172 T HA 0.654 5.004 4.350 0.000 0.000 0.306 172 T C -1.728 173.126 174.700 0.256 0.000 1.544 172 T CA 0.529 62.722 62.100 0.154 0.000 0.991 172 T CB 1.174 70.078 68.868 0.061 0.000 1.774 172 T HN 1.727 nan 8.240 nan 0.000 0.479 173 Y N -0.405 119.894 120.300 -0.002 0.000 2.656 173 Y HA 0.800 5.350 4.550 0.000 0.000 0.334 173 Y C -1.677 174.228 175.900 0.009 0.000 1.179 173 Y CA -1.166 56.942 58.100 0.012 0.000 1.050 173 Y CB 0.839 39.319 38.460 0.032 0.000 1.308 173 Y HN 0.457 nan 8.280 nan 0.000 0.456 174 Q N 2.265 122.054 119.800 -0.018 0.000 2.309 174 Q HA 0.553 4.893 4.340 0.000 0.000 0.264 174 Q C -0.951 175.027 176.000 -0.037 0.000 1.008 174 Q CA -0.824 54.919 55.803 -0.101 0.000 0.853 174 Q CB 3.015 31.752 28.738 -0.003 0.000 1.314 174 Q HN 0.859 nan 8.270 nan 0.000 0.448 175 L N 1.080 122.256 121.223 -0.078 0.000 2.421 175 L HA 0.421 4.761 4.340 0.000 0.000 0.263 175 L C 0.996 177.881 176.870 0.025 0.000 1.122 175 L CA -0.553 54.292 54.840 0.008 0.000 0.804 175 L CB 0.951 42.997 42.059 -0.022 0.000 1.150 175 L HN 0.680 nan 8.230 nan 0.000 0.457 176 T N -1.495 113.072 114.554 0.023 0.000 2.874 176 T HA 0.195 4.545 4.350 0.000 0.000 0.281 176 T C 0.886 175.583 174.700 -0.006 0.000 0.994 176 T CA -0.753 61.354 62.100 0.012 0.000 1.015 176 T CB 1.235 70.110 68.868 0.012 0.000 1.028 176 T HN 0.441 nan 8.240 nan 0.000 0.523 177 L N 0.914 122.137 121.223 0.000 0.000 2.013 177 L HA -0.065 4.276 4.340 0.000 0.000 0.212 177 L C 1.993 178.869 176.870 0.010 0.000 1.073 177 L CA 2.035 56.870 54.840 -0.008 0.000 0.753 177 L CB -1.188 40.866 42.059 -0.008 0.000 0.890 177 L HN 0.756 nan 8.230 nan 0.000 0.432 178 D N -0.483 119.936 120.400 0.033 0.000 2.149 178 D HA -0.188 4.452 4.640 0.000 0.000 0.198 178 D C 2.146 178.529 176.300 0.138 0.000 0.990 178 D CA 1.369 55.427 54.000 0.097 0.000 0.839 178 D CB 0.028 40.915 40.800 0.145 0.000 0.948 178 D HN 0.538 nan 8.370 nan 0.000 0.460 179 E N -0.220 119.936 120.200 -0.073 0.000 2.072 179 E HA -0.133 4.217 4.350 0.000 0.000 0.191 179 E C 2.024 178.768 176.600 0.240 0.000 0.985 179 E CA 0.266 56.599 56.400 -0.111 0.000 0.801 179 E CB -0.046 29.536 29.700 -0.197 0.000 0.750 179 E HN 0.107 nan 8.360 nan 0.000 0.452 180 L N 1.163 122.432 121.223 0.077 0.000 2.017 180 L HA -0.161 4.179 4.340 0.000 0.000 0.208 180 L C 2.014 178.899 176.870 0.025 0.000 1.073 180 L CA 1.547 56.380 54.840 -0.012 0.000 0.745 180 L CB -0.285 41.705 42.059 -0.115 0.000 0.894 180 L HN 0.126 nan 8.230 nan 0.000 0.432 181 I N -1.139 119.467 120.570 0.059 0.000 2.163 181 I HA -0.352 3.818 4.170 0.000 0.000 0.243 181 I C 2.404 178.612 176.117 0.152 0.000 1.085 181 I CA 1.948 63.283 61.300 0.059 0.000 1.347 181 I CB -0.464 37.567 38.000 0.051 0.000 1.044 181 I HN 0.354 nan 8.210 nan 0.000 0.408 182 F N 1.684 121.721 119.950 0.145 0.000 2.126 182 F HA -0.278 4.249 4.527 0.000 0.000 0.299 182 F C 2.437 178.385 175.800 0.247 0.000 1.096 182 F CA 1.604 59.745 58.000 0.235 0.000 1.255 182 F CB -0.248 38.982 39.000 0.383 0.000 0.997 182 F HN 0.013 nan 8.300 nan 0.000 0.479 183 A N 0.068 123.036 122.820 0.246 0.000 1.902 183 A HA -0.196 4.124 4.320 0.000 0.000 0.217 183 A C 2.270 179.795 177.584 -0.098 0.000 1.181 183 A CA 2.438 54.527 52.037 0.088 0.000 0.623 183 A CB -1.647 17.383 19.000 0.050 0.000 0.818 183 A HN 0.555 nan 8.150 nan 0.000 0.443 184 T N -1.599 112.916 114.554 -0.064 0.000 2.746 184 T HA -0.151 4.199 4.350 0.000 0.000 0.267 184 T C 1.813 176.555 174.700 0.070 0.000 1.039 184 T CA 1.676 63.759 62.100 -0.029 0.000 1.142 184 T CB -0.320 68.539 68.868 -0.016 0.000 0.866 184 T HN 0.529 nan 8.240 nan 0.000 0.444 185 K N 0.198 120.651 120.400 0.089 0.000 2.062 185 K HA 0.116 4.436 4.320 0.000 0.000 0.205 185 K C 2.561 179.268 176.600 0.180 0.000 1.051 185 K CA 1.154 57.596 56.287 0.258 0.000 0.941 185 K CB -0.212 32.439 32.500 0.252 0.000 0.719 185 K HN 0.236 nan 8.250 nan 0.000 0.440 186 M N 0.521 120.048 119.600 -0.122 0.000 2.117 186 M HA -0.084 4.396 4.480 0.000 0.000 0.262 186 M C 2.451 178.629 176.300 -0.204 0.000 1.065 186 M CA 1.434 56.565 55.300 -0.280 0.000 1.114 186 M CB -1.018 31.310 32.600 -0.454 0.000 1.361 186 M HN 0.164 nan 8.290 nan 0.000 0.408 187 A N -0.717 121.959 122.820 -0.240 0.000 1.978 187 A HA -0.218 4.102 4.320 0.000 0.000 0.220 187 A C 2.001 179.464 177.584 -0.201 0.000 1.170 187 A CA 1.507 53.273 52.037 -0.451 0.000 0.636 187 A CB -1.080 17.267 19.000 -1.089 0.000 0.810 187 A HN 0.689 nan 8.150 nan 0.000 0.448 188 W N 0.780 122.008 121.300 -0.120 0.000 2.407 188 W HA -0.071 4.589 4.660 0.000 0.000 0.305 188 W C 2.292 178.743 176.519 -0.113 0.000 1.196 188 W CA 1.335 58.661 57.345 -0.032 0.000 1.311 188 W CB -0.712 28.732 29.460 -0.027 0.000 1.135 188 W HN 0.351 nan 8.180 nan 0.000 0.514 189 R N 0.386 120.828 120.500 -0.097 0.000 2.127 189 R HA -0.184 4.156 4.340 0.000 0.000 0.238 189 R C 1.170 177.318 176.300 -0.253 0.000 1.134 189 R CA 1.791 57.655 56.100 -0.393 0.000 0.975 189 R CB -0.502 29.361 30.300 -0.729 0.000 0.865 189 R HN 0.069 nan 8.270 nan 0.000 0.447 190 N N 0.022 118.619 118.700 -0.171 0.000 2.322 190 N HA 0.065 4.806 4.740 0.000 0.000 0.194 190 N C -0.789 174.669 175.510 -0.088 0.000 1.126 190 N CA 0.412 53.400 53.050 -0.104 0.000 0.845 190 N CB 1.058 39.531 38.487 -0.023 0.000 0.976 190 N HN 0.152 nan 8.380 nan 0.000 0.475 191 A N 1.656 124.406 122.820 -0.116 0.000 2.437 191 A HA 0.337 4.657 4.320 0.000 0.000 0.303 191 A C -1.325 176.201 177.584 -0.097 0.000 1.324 191 A CA -1.095 50.829 52.037 -0.188 0.000 0.983 191 A CB 0.475 19.426 19.000 -0.083 0.000 1.142 191 A HN -0.028 nan 8.150 nan 0.000 0.541 192 P HA -0.127 nan 4.420 nan 0.000 0.221 192 P C 1.035 178.286 177.300 -0.082 0.000 1.145 192 P CA 1.144 64.204 63.100 -0.068 0.000 0.795 192 P CB 0.168 31.829 31.700 -0.064 0.000 0.775 193 R N -2.221 118.187 120.500 -0.154 0.000 2.334 193 R HA 0.167 4.507 4.340 0.000 0.000 0.216 193 R C 0.227 176.542 176.300 0.026 0.000 0.905 193 R CA -0.157 55.875 56.100 -0.114 0.000 1.064 193 R CB -0.315 29.689 30.300 -0.494 0.000 1.046 193 R HN 0.182 nan 8.270 nan 0.000 0.508 194 C N 0.826 120.124 119.300 -0.004 0.000 2.285 194 C HA 0.288 4.748 4.460 0.000 0.000 0.335 194 C C 1.684 176.656 174.990 -0.029 0.000 1.267 194 C CA -0.841 58.204 59.018 0.044 0.000 1.762 194 C CB -0.276 27.552 27.740 0.146 0.000 2.365 194 C HN 0.466 nan 8.230 nan 0.000 0.527 195 I N 4.594 125.118 120.570 -0.076 0.000 2.876 195 I HA 0.225 4.395 4.170 0.000 0.000 0.264 195 I C 2.023 178.186 176.117 0.078 0.000 1.204 195 I CA 1.498 62.696 61.300 -0.171 0.000 1.485 195 I CB 0.042 37.949 38.000 -0.157 0.000 1.103 195 I HN 0.863 nan 8.210 nan 0.000 0.446 196 G N 0.225 109.069 108.800 0.074 0.000 3.181 196 G HA2 -0.024 3.936 3.960 0.000 0.000 0.219 196 G HA3 -0.024 3.936 3.960 0.000 0.000 0.219 196 G C 1.276 176.159 174.900 -0.029 0.000 1.182 196 G CA -0.319 44.813 45.100 0.053 0.000 0.791 196 G HN 0.303 nan 8.290 nan 0.000 0.537 197 R N -0.021 120.411 120.500 -0.114 0.000 2.397 197 R HA 0.023 4.363 4.340 0.000 0.000 0.213 197 R C 1.883 177.621 176.300 -0.937 0.000 1.102 197 R CA 0.303 56.034 56.100 -0.615 0.000 1.040 197 R CB -0.344 29.672 30.300 -0.473 0.000 0.844 197 R HN 0.470 nan 8.270 nan 0.000 0.478 198 I N 1.014 121.227 120.570 -0.595 0.000 2.614 198 I HA -0.198 3.972 4.170 0.000 0.000 0.258 198 I C 1.402 177.366 176.117 -0.255 0.000 1.189 198 I CA 1.126 62.217 61.300 -0.348 0.000 1.462 198 I CB 0.175 38.145 38.000 -0.049 0.000 1.092 198 I HN 0.125 nan 8.210 nan 0.000 0.442 199 Q N 0.630 120.204 119.800 -0.376 0.000 2.403 199 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 199 Q C 1.589 177.104 176.000 -0.809 0.000 0.932 199 Q CA 0.312 55.895 55.803 -0.366 0.000 0.945 199 Q CB -0.193 28.489 28.738 -0.093 0.000 1.045 199 Q HN 0.774 nan 8.270 nan 0.000 0.511 200 W N 1.249 121.746 121.300 -1.338 0.000 2.292 200 W HA -0.262 4.398 4.660 0.000 0.000 0.304 200 W C 1.261 177.511 176.519 -0.448 0.000 1.228 200 W CA 1.677 58.165 57.345 -1.428 0.000 1.241 200 W CB -1.377 27.463 29.460 -1.033 0.000 1.142 200 W HN 0.174 nan 8.180 nan 0.000 0.520 201 S N 0.738 115.578 115.700 -1.432 0.000 2.522 201 S HA -0.053 4.417 4.470 0.000 0.000 0.227 201 S C 0.386 174.729 174.600 -0.429 0.000 0.986 201 S CA 0.400 57.932 58.200 -1.113 0.000 0.929 201 S CB -0.686 61.719 63.200 -1.325 0.000 0.769 201 S HN 0.129 nan 8.310 nan 0.000 0.529 202 N N 1.804 120.360 118.700 -0.240 0.000 3.083 202 N HA 0.540 5.280 4.740 0.000 0.000 0.260 202 N C -1.381 174.210 175.510 0.135 0.000 1.163 202 N CA -0.227 52.806 53.050 -0.029 0.000 1.060 202 N CB 0.884 39.384 38.487 0.023 0.000 1.345 202 N HN 0.312 nan 8.380 nan 0.000 0.515 203 L N 1.233 122.498 121.223 0.071 0.000 2.438 203 L HA 0.431 4.771 4.340 0.000 0.000 0.270 203 L C -0.745 176.070 176.870 -0.092 0.000 0.972 203 L CA -0.786 54.079 54.840 0.041 0.000 0.831 203 L CB 1.976 44.097 42.059 0.104 0.000 1.273 203 L HN 0.195 nan 8.230 nan 0.000 0.405 204 Q N 3.046 122.740 119.800 -0.176 0.000 2.267 204 Q HA 0.589 4.929 4.340 0.000 0.000 0.255 204 Q C -1.646 173.994 176.000 -0.599 0.000 0.923 204 Q CA -0.161 55.390 55.803 -0.419 0.000 0.925 204 Q CB 1.447 29.849 28.738 -0.560 0.000 1.195 204 Q HN 0.507 nan 8.270 nan 0.000 0.417 205 V N 5.727 125.281 119.914 -0.600 0.000 2.384 205 V HA 0.431 4.551 4.120 0.000 0.000 0.287 205 V C -0.918 174.825 176.094 -0.585 0.000 1.020 205 V CA -0.603 61.398 62.300 -0.499 0.000 0.850 205 V CB 0.742 32.411 31.823 -0.255 0.000 0.987 205 V HN 0.658 nan 8.190 nan 0.000 0.436 206 F N 2.632 122.458 119.950 -0.206 0.000 2.332 206 F HA 0.366 4.893 4.527 0.000 0.000 0.368 206 F C 0.491 176.126 175.800 -0.276 0.000 1.110 206 F CA -1.351 56.515 58.000 -0.222 0.000 1.087 206 F CB 0.934 39.816 39.000 -0.198 0.000 1.235 206 F HN 0.445 nan 8.300 nan 0.000 0.470 207 D N 3.337 123.699 120.400 -0.062 0.000 2.383 207 D HA 0.334 4.974 4.640 0.000 0.000 0.245 207 D C 0.243 176.404 176.300 -0.233 0.000 1.263 207 D CA 0.196 54.103 54.000 -0.154 0.000 0.936 207 D CB 0.809 41.551 40.800 -0.096 0.000 1.053 207 D HN 0.579 nan 8.370 nan 0.000 0.507 208 A N 4.563 127.125 122.820 -0.429 0.000 2.713 208 A HA 0.181 4.501 4.320 0.000 0.000 0.296 208 A C 1.638 179.020 177.584 -0.337 0.000 1.255 208 A CA -0.435 51.232 52.037 -0.616 0.000 0.955 208 A CB 0.034 18.242 19.000 -1.320 0.000 1.149 208 A HN 0.520 nan 8.150 nan 0.000 0.538 209 R N 0.917 121.297 120.500 -0.201 0.000 2.235 209 R HA -0.092 4.248 4.340 0.000 0.000 0.213 209 R C 1.521 177.767 176.300 -0.090 0.000 1.059 209 R CA 1.230 57.260 56.100 -0.116 0.000 0.997 209 R CB -0.007 30.267 30.300 -0.043 0.000 0.884 209 R HN 0.754 nan 8.270 nan 0.000 0.462 210 N N 0.362 119.031 118.700 -0.052 0.000 2.467 210 N HA -0.083 4.657 4.740 0.000 0.000 0.184 210 N C 0.508 176.051 175.510 0.055 0.000 1.106 210 N CA 0.034 53.088 53.050 0.006 0.000 0.892 210 N CB -0.417 38.088 38.487 0.030 0.000 0.969 210 N HN 0.030 nan 8.380 nan 0.000 0.454 211 C N 1.732 121.067 119.300 0.059 0.000 2.665 211 C HA 0.262 4.722 4.460 0.000 0.000 0.416 211 C C 1.856 176.995 174.990 0.249 0.000 1.305 211 C CA 0.665 59.804 59.018 0.202 0.000 1.903 211 C CB -0.076 27.854 27.740 0.316 0.000 2.704 211 C HN 0.652 nan 8.230 nan 0.000 0.629 212 S N 1.468 117.382 115.700 0.355 0.000 2.617 212 S HA 0.208 4.678 4.470 0.000 0.000 0.278 212 S C 0.162 174.952 174.600 0.317 0.000 1.082 212 S CA 0.438 58.885 58.200 0.412 0.000 1.228 212 S CB -0.126 63.217 63.200 0.238 0.000 1.130 212 S HN 1.076 nan 8.310 nan 0.000 0.621 213 T N -1.437 113.272 114.554 0.258 0.000 2.916 213 T HA 0.846 5.196 4.350 0.000 0.000 0.292 213 T C 1.226 176.004 174.700 0.130 0.000 1.055 213 T CA -0.191 61.998 62.100 0.148 0.000 1.009 213 T CB 1.456 70.401 68.868 0.128 0.000 1.118 213 T HN 0.281 nan 8.240 nan 0.000 0.497 214 A N 0.619 123.486 122.820 0.079 0.000 1.940 214 A HA -0.098 4.222 4.320 0.000 0.000 0.219 214 A C 2.292 179.877 177.584 0.001 0.000 1.176 214 A CA 2.151 54.222 52.037 0.057 0.000 0.631 214 A CB -1.183 17.937 19.000 0.201 0.000 0.814 214 A HN 0.883 nan 8.150 nan 0.000 0.446 215 Q N 0.217 120.112 119.800 0.157 0.000 2.124 215 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 215 Q C 1.769 177.815 176.000 0.076 0.000 0.977 215 Q CA 2.283 58.184 55.803 0.164 0.000 0.850 215 Q CB -0.360 28.518 28.738 0.232 0.000 0.901 215 Q HN 0.768 nan 8.270 nan 0.000 0.429 216 E N -0.620 119.644 120.200 0.105 0.000 2.107 216 E HA -0.147 4.203 4.350 0.000 0.000 0.191 216 E C 2.042 178.768 176.600 0.211 0.000 0.982 216 E CA 1.106 57.577 56.400 0.118 0.000 0.809 216 E CB -0.137 29.681 29.700 0.197 0.000 0.756 216 E HN 0.424 nan 8.360 nan 0.000 0.459 217 M N 0.196 119.931 119.600 0.224 0.000 2.065 217 M HA -0.180 4.300 4.480 0.000 0.000 0.259 217 M C 2.244 178.651 176.300 0.179 0.000 1.071 217 M CA 1.393 56.841 55.300 0.247 0.000 1.109 217 M CB -0.323 32.218 32.600 -0.097 0.000 1.313 217 M HN 0.127 nan 8.290 nan 0.000 0.408 218 F N 1.406 121.188 119.950 -0.281 0.000 2.115 218 F HA -0.305 4.223 4.527 0.000 0.000 0.300 218 F C 2.229 177.930 175.800 -0.165 0.000 1.092 218 F CA 1.930 59.693 58.000 -0.396 0.000 1.245 218 F CB -0.738 37.694 39.000 -0.946 0.000 0.995 218 F HN 0.234 nan 8.300 nan 0.000 0.481 219 Q N -1.294 118.335 119.800 -0.285 0.000 2.119 219 Q HA -0.204 4.137 4.340 0.000 0.000 0.201 219 Q C 2.235 178.068 176.000 -0.278 0.000 0.972 219 Q CA 1.515 57.084 55.803 -0.389 0.000 0.847 219 Q CB -0.410 28.144 28.738 -0.307 0.000 0.903 219 Q HN 0.515 nan 8.270 nan 0.000 0.433 220 H N 0.322 119.360 119.070 -0.053 0.000 2.357 220 H HA -0.056 4.500 4.556 0.000 0.000 0.301 220 H C 2.132 177.449 175.328 -0.019 0.000 1.082 220 H CA 1.205 57.231 56.048 -0.036 0.000 1.342 220 H CB -0.026 29.786 29.762 0.084 0.000 1.389 220 H HN 0.251 nan 8.280 nan 0.000 0.511 221 I N -0.118 120.571 120.570 0.198 0.000 2.286 221 I HA -0.291 3.879 4.170 0.000 0.000 0.248 221 I C 2.668 178.815 176.117 0.049 0.000 1.115 221 I CA 0.758 62.142 61.300 0.139 0.000 1.392 221 I CB -0.296 37.798 38.000 0.157 0.000 1.065 221 I HN 0.217 nan 8.210 nan 0.000 0.418 222 C N 0.292 119.538 119.300 -0.090 0.000 2.429 222 C HA -0.130 4.330 4.460 0.000 0.000 0.277 222 C C 2.972 177.914 174.990 -0.080 0.000 1.262 222 C CA 0.573 59.511 59.018 -0.133 0.000 1.733 222 C CB -1.087 26.453 27.740 -0.335 0.000 2.010 222 C HN 0.454 nan 8.230 nan 0.000 0.483 223 R N 0.176 120.596 120.500 -0.134 0.000 2.120 223 R HA -0.155 4.185 4.340 0.000 0.000 0.234 223 R C 1.988 178.206 176.300 -0.138 0.000 1.123 223 R CA 1.906 57.898 56.100 -0.180 0.000 0.975 223 R CB -0.750 29.362 30.300 -0.313 0.000 0.866 223 R HN 0.776 nan 8.270 nan 0.000 0.446 224 H N 0.021 118.992 119.070 -0.165 0.000 2.276 224 H HA -0.015 4.541 4.556 0.000 0.000 0.301 224 H C 2.242 177.649 175.328 0.133 0.000 1.073 224 H CA 2.308 58.365 56.048 0.014 0.000 1.311 224 H CB -0.150 29.659 29.762 0.080 0.000 1.379 224 H HN 0.106 nan 8.280 nan 0.000 0.494 225 I N 0.069 120.831 120.570 0.319 0.000 2.194 225 I HA -0.280 3.890 4.170 0.000 0.000 0.246 225 I C 2.383 178.589 176.117 0.148 0.000 1.093 225 I CA 1.076 62.509 61.300 0.222 0.000 1.355 225 I CB -0.257 37.812 38.000 0.117 0.000 1.046 225 I HN 0.342 nan 8.210 nan 0.000 0.413 226 L N 0.119 121.400 121.223 0.098 0.000 2.046 226 L HA -0.264 4.076 4.340 0.000 0.000 0.208 226 L C 2.460 179.376 176.870 0.077 0.000 1.077 226 L CA 1.896 56.774 54.840 0.062 0.000 0.747 226 L CB -0.947 41.127 42.059 0.025 0.000 0.896 226 L HN 0.265 nan 8.230 nan 0.000 0.432 227 Y N 0.051 120.362 120.300 0.019 0.000 2.133 227 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 227 Y C 2.396 178.335 175.900 0.066 0.000 1.134 227 Y CA 1.933 60.067 58.100 0.057 0.000 1.133 227 Y CB -0.637 37.908 38.460 0.140 0.000 0.987 227 Y HN 0.221 nan 8.280 nan 0.000 0.502 228 A N -0.361 122.529 122.820 0.116 0.000 1.883 228 A HA -0.221 4.099 4.320 0.000 0.000 0.217 228 A C 2.225 179.814 177.584 0.009 0.000 1.186 228 A CA 2.526 54.604 52.037 0.068 0.000 0.624 228 A CB -1.452 17.670 19.000 0.203 0.000 0.822 228 A HN 0.538 nan 8.150 nan 0.000 0.444 229 T N -0.286 114.294 114.554 0.042 0.000 2.708 229 T HA -0.149 4.201 4.350 0.000 0.000 0.266 229 T C 1.175 175.863 174.700 -0.019 0.000 1.037 229 T CA 1.444 63.569 62.100 0.041 0.000 1.146 229 T CB -0.453 68.448 68.868 0.055 0.000 0.865 229 T HN 0.646 nan 8.240 nan 0.000 0.435 230 N N 1.329 119.985 118.700 -0.075 0.000 2.710 230 N HA -0.246 4.494 4.740 0.000 0.000 0.249 230 N C -0.237 175.240 175.510 -0.056 0.000 1.059 230 N CA 0.963 53.950 53.050 -0.104 0.000 0.720 230 N CB -1.933 36.447 38.487 -0.178 0.000 0.983 230 N HN 0.480 nan 8.380 nan 0.000 0.544 231 N N -1.366 117.317 118.700 -0.029 0.000 2.727 231 N HA -0.174 4.566 4.740 0.000 0.000 0.251 231 N C 1.031 176.528 175.510 -0.022 0.000 1.040 231 N CA 2.303 55.340 53.050 -0.021 0.000 0.712 231 N CB -1.233 37.239 38.487 -0.025 0.000 0.912 231 N HN 1.149 nan 8.380 nan 0.000 0.545 232 G N -0.272 108.523 108.800 -0.008 0.000 2.320 232 G HA2 -0.383 3.577 3.960 0.000 0.000 0.242 232 G HA3 -0.383 3.577 3.960 0.000 0.000 0.242 232 G C 0.276 175.171 174.900 -0.008 0.000 1.033 232 G CA 0.317 45.416 45.100 -0.002 0.000 0.620 232 G HN 0.731 nan 8.290 nan 0.000 0.517 233 N N 2.117 120.795 118.700 -0.037 0.000 3.303 233 N HA 0.259 5.000 4.740 0.000 0.000 0.304 233 N C 0.984 176.460 175.510 -0.056 0.000 1.302 233 N CA -0.518 52.491 53.050 -0.068 0.000 1.213 233 N CB -0.659 37.781 38.487 -0.078 0.000 1.481 233 N HN 0.408 nan 8.380 nan 0.000 0.546 234 I N 1.199 121.770 120.570 0.001 0.000 3.076 234 I HA -0.206 3.964 4.170 0.000 0.000 0.321 234 I C 0.813 177.018 176.117 0.147 0.000 1.216 234 I CA 1.028 62.388 61.300 0.100 0.000 1.460 234 I CB -0.344 37.802 38.000 0.243 0.000 1.313 234 I HN 0.261 nan 8.210 nan 0.000 0.546 235 R N 3.905 124.478 120.500 0.123 0.000 2.561 235 R HA 0.389 4.729 4.340 0.000 0.000 0.297 235 R C -0.453 175.962 176.300 0.192 0.000 0.969 235 R CA -0.665 55.522 56.100 0.145 0.000 0.879 235 R CB 2.025 32.264 30.300 -0.101 0.000 1.178 235 R HN 0.558 nan 8.270 nan 0.000 0.445 236 S N 1.454 117.277 115.700 0.205 0.000 2.531 236 S HA 0.544 5.014 4.470 0.000 0.000 0.279 236 S C -0.422 174.193 174.600 0.025 0.000 1.305 236 S CA -0.241 57.982 58.200 0.039 0.000 1.058 236 S CB 1.283 64.433 63.200 -0.082 0.000 0.899 236 S HN 0.689 nan 8.310 nan 0.000 0.493 237 A N 2.960 125.759 122.820 -0.034 0.000 2.610 237 A HA 0.839 5.159 4.320 0.000 0.000 0.291 237 A C -1.379 176.210 177.584 0.008 0.000 1.086 237 A CA -0.657 51.297 52.037 -0.138 0.000 0.677 237 A CB 1.140 19.995 19.000 -0.241 0.000 1.278 237 A HN 0.782 nan 8.150 nan 0.000 0.414 238 I N 0.106 120.664 120.570 -0.021 0.000 2.722 238 I HA 0.646 4.817 4.170 0.000 0.000 0.295 238 I C -1.201 175.015 176.117 0.165 0.000 1.161 238 I CA -0.174 61.241 61.300 0.191 0.000 1.032 238 I CB 2.473 40.494 38.000 0.036 0.000 1.244 238 I HN 0.604 nan 8.210 nan 0.000 0.421 239 T N 6.067 120.745 114.554 0.206 0.000 2.786 239 T HA 0.443 4.793 4.350 0.000 0.000 0.283 239 T C -0.766 173.775 174.700 -0.265 0.000 0.992 239 T CA -0.352 61.750 62.100 0.004 0.000 0.954 239 T CB 1.454 70.334 68.868 0.019 0.000 0.934 239 T HN 0.256 nan 8.240 nan 0.000 0.440 240 V N 5.063 124.759 119.914 -0.363 0.000 2.350 240 V HA 0.476 4.597 4.120 0.000 0.000 0.276 240 V C -0.291 175.521 176.094 -0.469 0.000 1.028 240 V CA -0.751 61.330 62.300 -0.365 0.000 0.860 240 V CB 0.044 31.620 31.823 -0.412 0.000 0.990 240 V HN 0.751 nan 8.190 nan 0.000 0.453 241 F N 4.913 124.824 119.950 -0.065 0.000 2.375 241 F HA 0.478 5.005 4.527 0.000 0.000 0.317 241 F C -1.824 173.906 175.800 -0.117 0.000 1.124 241 F CA -2.463 55.449 58.000 -0.147 0.000 1.050 241 F CB 0.616 39.563 39.000 -0.087 0.000 1.314 241 F HN 0.301 nan 8.300 nan 0.000 0.511 242 P HA -0.046 nan 4.420 nan 0.000 0.262 242 P C -1.091 176.172 177.300 -0.061 0.000 1.182 242 P CA -0.008 62.957 63.100 -0.224 0.000 0.761 242 P CB 0.193 31.532 31.700 -0.602 0.000 0.795 243 Q N 3.471 123.200 119.800 -0.118 0.000 2.474 243 Q HA 0.043 4.383 4.340 0.000 0.000 0.256 243 Q C 0.157 176.022 176.000 -0.225 0.000 1.048 243 Q CA -0.436 55.068 55.803 -0.498 0.000 0.922 243 Q CB 0.667 28.819 28.738 -0.976 0.000 1.288 243 Q HN 0.340 nan 8.270 nan 0.000 0.484 244 R N 1.330 121.704 120.500 -0.211 0.000 2.484 244 R HA -0.009 4.331 4.340 0.000 0.000 0.293 244 R C 0.283 176.544 176.300 -0.066 0.000 1.023 244 R CA 0.739 56.801 56.100 -0.063 0.000 1.037 244 R CB 0.520 30.785 30.300 -0.060 0.000 0.951 244 R HN 0.935 nan 8.270 nan 0.000 0.418 245 S N 2.652 118.363 115.700 0.019 0.000 2.440 245 S HA -0.059 4.411 4.470 0.000 0.000 0.194 245 S C 0.795 175.422 174.600 0.045 0.000 0.952 245 S CA 0.482 58.696 58.200 0.022 0.000 0.898 245 S CB -0.070 63.159 63.200 0.049 0.000 0.875 245 S HN 0.831 nan 8.310 nan 0.000 0.581 246 D N -0.439 120.024 120.400 0.105 0.000 2.433 246 D HA 0.387 5.027 4.640 0.000 0.000 0.211 246 D C 1.306 177.633 176.300 0.045 0.000 1.114 246 D CA 0.493 54.541 54.000 0.081 0.000 0.837 246 D CB -0.009 40.861 40.800 0.116 0.000 0.984 246 D HN 0.772 nan 8.370 nan 0.000 0.505 247 G N 0.781 109.608 108.800 0.046 0.000 2.199 247 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 247 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 247 G C 0.991 175.872 174.900 -0.033 0.000 0.982 247 G CA 0.432 45.536 45.100 0.007 0.000 0.632 247 G HN 0.441 nan 8.290 nan 0.000 0.529 248 K N -0.502 119.847 120.400 -0.084 0.000 2.358 248 K HA 0.285 4.605 4.320 0.000 0.000 0.200 248 K C 0.567 176.889 176.600 -0.463 0.000 1.030 248 K CA 0.275 56.400 56.287 -0.270 0.000 1.097 248 K CB 0.367 32.656 32.500 -0.353 0.000 0.862 248 K HN 0.554 nan 8.250 nan 0.000 0.534 249 H N 0.335 119.427 119.070 0.036 0.000 2.562 249 H HA 0.174 4.730 4.556 0.000 0.000 0.249 249 H C -1.047 174.348 175.328 0.110 0.000 1.195 249 H CA -0.717 55.364 56.048 0.055 0.000 0.938 249 H CB 0.329 30.140 29.762 0.083 0.000 1.891 249 H HN -0.022 nan 8.280 nan 0.000 0.595 250 D N 0.631 121.116 120.400 0.141 0.000 2.424 250 D HA 0.012 4.653 4.640 0.000 0.000 0.244 250 D C -0.096 176.304 176.300 0.166 0.000 1.134 250 D CA 0.329 54.439 54.000 0.182 0.000 0.881 250 D CB 0.596 41.458 40.800 0.103 0.000 1.191 250 D HN 0.147 nan 8.370 nan 0.000 0.445 251 F N 2.655 122.642 119.950 0.063 0.000 2.411 251 F HA 0.352 4.879 4.527 0.000 0.000 0.350 251 F C 0.971 176.783 175.800 0.020 0.000 1.114 251 F CA -0.196 57.814 58.000 0.016 0.000 1.135 251 F CB 0.766 39.770 39.000 0.007 0.000 1.120 251 F HN -0.124 nan 8.300 nan 0.000 0.495 252 R N 3.621 124.192 120.500 0.117 0.000 2.626 252 R HA 0.498 4.838 4.340 0.000 0.000 0.274 252 R C -1.765 174.646 176.300 0.184 0.000 1.031 252 R CA -1.119 55.068 56.100 0.145 0.000 0.898 252 R CB 2.287 32.684 30.300 0.162 0.000 1.222 252 R HN 0.489 nan 8.270 nan 0.000 0.455 253 L N 1.560 122.876 121.223 0.155 0.000 2.282 253 L HA 0.366 4.706 4.340 0.000 0.000 0.288 253 L C 0.516 177.564 176.870 0.297 0.000 1.033 253 L CA -0.103 54.843 54.840 0.176 0.000 0.807 253 L CB 0.876 42.968 42.059 0.056 0.000 1.209 253 L HN 0.583 nan 8.230 nan 0.000 0.423 254 W N 0.711 122.034 121.300 0.039 0.000 3.047 254 W HA 0.108 4.768 4.660 0.000 0.000 0.250 254 W C 0.452 176.953 176.519 -0.029 0.000 1.314 254 W CA -0.606 56.828 57.345 0.147 0.000 1.540 254 W CB -0.860 28.811 29.460 0.351 0.000 1.127 254 W HN 0.474 nan 8.180 nan 0.000 0.679 255 N N -0.308 118.433 118.700 0.068 0.000 2.530 255 N HA 0.072 4.812 4.740 0.000 0.000 0.277 255 N C 1.377 176.732 175.510 -0.258 0.000 1.168 255 N CA 0.594 53.480 53.050 -0.272 0.000 0.979 255 N CB 1.166 39.609 38.487 -0.072 0.000 1.141 255 N HN -0.153 nan 8.380 nan 0.000 0.459 256 S N 1.274 116.773 115.700 -0.334 0.000 2.377 256 S HA -0.047 4.423 4.470 0.000 0.000 0.223 256 S C 0.340 174.846 174.600 -0.157 0.000 1.030 256 S CA 0.709 58.794 58.200 -0.193 0.000 0.970 256 S CB 0.021 63.133 63.200 -0.145 0.000 0.830 256 S HN 0.639 nan 8.310 nan 0.000 0.473 257 Q N -0.622 119.083 119.800 -0.157 0.000 2.451 257 Q HA 0.520 4.860 4.340 0.000 0.000 0.281 257 Q C 0.404 176.299 176.000 -0.174 0.000 1.099 257 Q CA -0.599 55.113 55.803 -0.153 0.000 0.806 257 Q CB 2.001 30.692 28.738 -0.079 0.000 1.419 257 Q HN 0.120 nan 8.270 nan 0.000 0.427 258 L N 0.434 121.549 121.223 -0.180 0.000 1.970 258 L HA -0.060 4.280 4.340 0.000 0.000 0.212 258 L C 0.758 177.500 176.870 -0.214 0.000 1.071 258 L CA 1.200 55.945 54.840 -0.159 0.000 0.751 258 L CB -0.060 41.914 42.059 -0.141 0.000 0.889 258 L HN 0.518 nan 8.230 nan 0.000 0.432 259 I N 0.259 120.627 120.570 -0.337 0.000 2.331 259 I HA 0.353 4.523 4.170 0.000 0.000 0.292 259 I C -0.136 175.385 176.117 -0.994 0.000 0.998 259 I CA -0.036 60.883 61.300 -0.635 0.000 1.267 259 I CB 1.169 38.704 38.000 -0.775 0.000 1.386 259 I HN 0.178 nan 8.210 nan 0.000 0.476 260 R N 4.566 124.573 120.500 -0.822 0.000 2.594 260 R HA 0.452 4.792 4.340 0.000 0.000 0.265 260 R C -1.747 174.316 176.300 -0.393 0.000 1.070 260 R CA -0.613 55.130 56.100 -0.596 0.000 0.909 260 R CB 1.278 31.448 30.300 -0.218 0.000 1.243 260 R HN 0.275 nan 8.270 nan 0.000 0.455 261 Y N 1.339 121.622 120.300 -0.028 0.000 2.301 261 Y HA 0.619 5.170 4.550 0.000 0.000 0.325 261 Y C 0.850 176.764 175.900 0.023 0.000 1.203 261 Y CA -0.299 57.839 58.100 0.063 0.000 1.255 261 Y CB 1.365 39.980 38.460 0.258 0.000 1.232 261 Y HN 0.728 nan 8.280 nan 0.000 0.501 262 A N 1.218 124.132 122.820 0.156 0.000 2.304 262 A HA 0.704 5.024 4.320 0.000 0.000 0.271 262 A C 0.357 177.747 177.584 -0.324 0.000 1.091 262 A CA 0.170 52.109 52.037 -0.163 0.000 0.812 262 A CB -0.018 18.835 19.000 -0.246 0.000 1.056 262 A HN 0.901 nan 8.150 nan 0.000 0.489 263 G N -0.178 108.316 108.800 -0.510 0.000 2.643 263 G HA2 0.590 4.550 3.960 0.000 0.000 0.305 263 G HA3 0.590 4.550 3.960 0.000 0.000 0.305 263 G C -1.409 173.203 174.900 -0.479 0.000 1.387 263 G CA -0.300 44.565 45.100 -0.393 0.000 0.982 263 G HN 0.544 nan 8.290 nan 0.000 0.501 264 Y N 0.576 120.919 120.300 0.071 0.000 2.409 264 Y HA 0.432 4.982 4.550 0.000 0.000 0.343 264 Y C 0.336 176.295 175.900 0.098 0.000 0.973 264 Y CA -1.205 56.961 58.100 0.110 0.000 1.064 264 Y CB 2.449 41.036 38.460 0.211 0.000 1.207 264 Y HN 0.302 nan 8.280 nan 0.000 0.452 265 Q N 4.177 124.122 119.800 0.241 0.000 2.837 265 Q HA 0.191 4.531 4.340 0.000 0.000 0.235 265 Q C -0.347 175.739 176.000 0.143 0.000 1.348 265 Q CA -0.224 55.667 55.803 0.147 0.000 0.990 265 Q CB 0.028 28.828 28.738 0.103 0.000 1.570 265 Q HN 0.662 nan 8.270 nan 0.000 0.575 266 M N 2.552 122.235 119.600 0.138 0.000 2.233 266 M HA -0.074 4.406 4.480 0.000 0.000 0.307 266 M C -1.148 175.165 176.300 0.022 0.000 1.026 266 M CA -1.188 54.153 55.300 0.069 0.000 1.109 266 M CB -0.709 31.920 32.600 0.049 0.000 1.463 266 M HN 0.140 nan 8.290 nan 0.000 0.436 267 P HA -0.198 nan 4.420 nan 0.000 0.215 267 P C 0.371 177.661 177.300 -0.016 0.000 1.163 267 P CA 1.646 64.726 63.100 -0.033 0.000 0.894 267 P CB -0.127 31.532 31.700 -0.067 0.000 0.791 268 D N -2.012 118.378 120.400 -0.016 0.000 2.358 268 D HA 0.051 4.691 4.640 0.000 0.000 0.241 268 D C 1.471 177.773 176.300 0.003 0.000 1.094 268 D CA 0.906 54.901 54.000 -0.008 0.000 0.907 268 D CB -1.109 39.684 40.800 -0.012 0.000 0.893 268 D HN 0.329 nan 8.370 nan 0.000 0.528 269 G N 0.134 108.940 108.800 0.011 0.000 2.320 269 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 269 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 269 G C 0.638 175.554 174.900 0.026 0.000 1.033 269 G CA 0.452 45.564 45.100 0.019 0.000 0.620 269 G HN 0.819 nan 8.290 nan 0.000 0.517 270 T N 1.007 115.576 114.554 0.024 0.000 2.918 270 T HA 0.584 4.934 4.350 0.000 0.000 0.302 270 T C 0.558 175.284 174.700 0.044 0.000 1.045 270 T CA -0.281 61.836 62.100 0.029 0.000 1.114 270 T CB 1.308 70.190 68.868 0.022 0.000 0.965 270 T HN 0.581 nan 8.240 nan 0.000 0.540 271 I N 2.002 122.597 120.570 0.042 0.000 2.428 271 I HA 0.489 4.660 4.170 0.000 0.000 0.296 271 I C 0.533 176.680 176.117 0.050 0.000 0.985 271 I CA -0.758 60.573 61.300 0.052 0.000 1.260 271 I CB 1.143 39.159 38.000 0.026 0.000 1.389 271 I HN 0.834 nan 8.210 nan 0.000 0.484 272 R N 2.647 123.208 120.500 0.101 0.000 2.637 272 R HA 0.647 4.987 4.340 0.000 0.000 0.291 272 R C 0.381 176.728 176.300 0.078 0.000 0.963 272 R CA 0.406 56.572 56.100 0.110 0.000 0.901 272 R CB 1.701 32.118 30.300 0.195 0.000 1.160 272 R HN 0.928 nan 8.270 nan 0.000 0.457 273 G N 2.625 111.411 108.800 -0.023 0.000 2.554 273 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 273 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 273 G C -1.091 173.534 174.900 -0.458 0.000 1.172 273 G CA 0.255 45.307 45.100 -0.081 0.000 0.950 273 G HN 0.655 nan 8.290 nan 0.000 0.557 274 D N 1.690 121.960 120.400 -0.216 0.000 2.427 274 D HA 0.669 5.309 4.640 0.000 0.000 0.226 274 D C 1.300 177.546 176.300 -0.090 0.000 1.076 274 D CA 0.618 54.502 54.000 -0.194 0.000 0.849 274 D CB 0.876 41.815 40.800 0.231 0.000 1.052 274 D HN 0.882 nan 8.370 nan 0.000 0.515 275 A N 3.457 126.212 122.820 -0.108 0.000 2.070 275 A HA -0.043 4.277 4.320 0.000 0.000 0.220 275 A C 1.985 179.581 177.584 0.020 0.000 1.159 275 A CA 1.645 53.663 52.037 -0.031 0.000 0.656 275 A CB -0.178 18.811 19.000 -0.019 0.000 0.800 275 A HN 0.593 nan 8.150 nan 0.000 0.453 276 A N -0.306 122.546 122.820 0.054 0.000 2.014 276 A HA 0.000 4.320 4.320 0.000 0.000 0.218 276 A C 2.038 179.669 177.584 0.079 0.000 1.163 276 A CA 1.874 53.958 52.037 0.080 0.000 0.652 276 A CB -0.880 18.190 19.000 0.117 0.000 0.808 276 A HN 0.781 nan 8.150 nan 0.000 0.449 277 T N -2.542 112.057 114.554 0.075 0.000 3.273 277 T HA 0.435 4.785 4.350 0.000 0.000 0.254 277 T C 1.254 175.975 174.700 0.035 0.000 1.002 277 T CA -0.125 62.026 62.100 0.084 0.000 0.913 277 T CB -0.344 68.587 68.868 0.106 0.000 1.056 277 T HN 0.247 nan 8.240 nan 0.000 0.576 278 L N 0.627 121.860 121.223 0.016 0.000 1.961 278 L HA -0.063 4.277 4.340 0.000 0.000 0.210 278 L C 2.978 179.841 176.870 -0.012 0.000 1.072 278 L CA 2.033 56.868 54.840 -0.008 0.000 0.749 278 L CB -0.443 41.624 42.059 0.014 0.000 0.889 278 L HN 0.430 nan 8.230 nan 0.000 0.432 279 E N -0.358 119.845 120.200 0.006 0.000 2.118 279 E HA -0.294 4.056 4.350 0.000 0.000 0.195 279 E C 2.137 178.670 176.600 -0.111 0.000 0.992 279 E CA 1.493 57.870 56.400 -0.038 0.000 0.804 279 E CB -0.096 29.599 29.700 -0.007 0.000 0.741 279 E HN 0.371 nan 8.360 nan 0.000 0.458 280 F N 1.137 120.941 119.950 -0.243 0.000 2.206 280 F HA -0.084 4.443 4.527 0.000 0.000 0.298 280 F C 2.246 177.911 175.800 -0.226 0.000 1.090 280 F CA 1.609 59.416 58.000 -0.322 0.000 1.323 280 F CB -0.481 38.381 39.000 -0.230 0.000 1.028 280 F HN -0.060 nan 8.300 nan 0.000 0.492 281 T N -0.249 114.174 114.554 -0.218 0.000 2.746 281 T HA -0.254 4.096 4.350 0.000 0.000 0.267 281 T C 1.769 176.351 174.700 -0.196 0.000 1.039 281 T CA 1.649 63.580 62.100 -0.281 0.000 1.142 281 T CB -0.347 68.383 68.868 -0.229 0.000 0.866 281 T HN 0.213 nan 8.240 nan 0.000 0.444 282 Q N 0.474 120.194 119.800 -0.132 0.000 2.226 282 Q HA -0.030 4.310 4.340 0.000 0.000 0.204 282 Q C 1.977 177.898 176.000 -0.132 0.000 0.975 282 Q CA 1.033 56.790 55.803 -0.076 0.000 0.866 282 Q CB -0.551 28.158 28.738 -0.049 0.000 0.915 282 Q HN 0.422 nan 8.270 nan 0.000 0.440 283 L N -0.947 120.123 121.223 -0.256 0.000 2.072 283 L HA -0.079 4.261 4.340 0.000 0.000 0.205 283 L C 2.025 178.740 176.870 -0.259 0.000 1.079 283 L CA 1.464 56.149 54.840 -0.258 0.000 0.752 283 L CB -0.757 41.089 42.059 -0.355 0.000 0.906 283 L HN 0.320 nan 8.230 nan 0.000 0.436 284 C N -0.441 118.605 119.300 -0.423 0.000 2.422 284 C HA -0.118 4.342 4.460 0.000 0.000 0.279 284 C C 2.715 177.700 174.990 -0.009 0.000 1.305 284 C CA 0.718 59.546 59.018 -0.317 0.000 1.757 284 C CB -0.959 26.444 27.740 -0.562 0.000 1.962 284 C HN 0.539 nan 8.230 nan 0.000 0.499 285 I N 0.893 121.483 120.570 0.032 0.000 2.286 285 I HA -0.136 4.034 4.170 0.000 0.000 0.245 285 I C 1.862 177.977 176.117 -0.003 0.000 1.104 285 I CA 1.433 62.778 61.300 0.075 0.000 1.397 285 I CB -0.534 37.509 38.000 0.071 0.000 1.072 285 I HN 0.225 nan 8.210 nan 0.000 0.417 286 D N 0.768 121.143 120.400 -0.042 0.000 2.351 286 D HA -0.073 4.567 4.640 0.000 0.000 0.216 286 D C 1.747 177.998 176.300 -0.082 0.000 0.968 286 D CA 1.043 55.004 54.000 -0.066 0.000 0.899 286 D CB 0.005 40.758 40.800 -0.080 0.000 0.907 286 D HN 0.336 nan 8.370 nan 0.000 0.514 287 L N -1.538 119.644 121.223 -0.068 0.000 2.728 287 L HA 0.322 4.662 4.340 0.000 0.000 0.238 287 L C 1.418 178.251 176.870 -0.061 0.000 1.143 287 L CA 0.198 54.992 54.840 -0.076 0.000 0.937 287 L CB 0.490 42.498 42.059 -0.085 0.000 1.225 287 L HN 0.122 nan 8.230 nan 0.000 0.507 288 G N -0.842 107.937 108.800 -0.034 0.000 2.218 288 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 288 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 288 G C -0.082 174.820 174.900 0.003 0.000 0.994 288 G CA -0.365 44.714 45.100 -0.035 0.000 0.637 288 G HN 0.268 nan 8.290 nan 0.000 0.505 289 W N 3.570 124.788 121.300 -0.137 0.000 2.193 289 W HA 0.569 5.230 4.660 0.000 0.000 0.338 289 W C 0.173 176.633 176.519 -0.097 0.000 1.310 289 W CA -0.155 57.115 57.345 -0.124 0.000 1.243 289 W CB 0.665 30.040 29.460 -0.142 0.000 1.165 289 W HN -0.073 nan 8.180 nan 0.000 0.566 290 K N 8.427 128.299 120.400 -0.881 0.000 2.250 290 K HA 0.213 4.533 4.320 0.000 0.000 0.285 290 K C -2.284 173.509 176.600 -1.345 0.000 1.097 290 K CA -1.878 53.916 56.287 -0.823 0.000 0.913 290 K CB 0.103 32.288 32.500 -0.526 0.000 1.179 290 K HN 0.312 nan 8.250 nan 0.000 0.462 291 P HA 0.169 nan 4.420 nan 0.000 0.271 291 P C -0.160 176.715 177.300 -0.708 0.000 1.216 291 P CA -0.147 62.375 63.100 -0.963 0.000 0.771 291 P CB 0.778 32.020 31.700 -0.763 0.000 0.864 292 R N 1.468 121.657 120.500 -0.518 0.000 2.432 292 R HA 0.141 4.481 4.340 0.000 0.000 0.260 292 R C -0.110 176.085 176.300 -0.174 0.000 0.935 292 R CA -0.387 55.574 56.100 -0.232 0.000 1.080 292 R CB -0.407 29.843 30.300 -0.082 0.000 1.155 292 R HN 0.403 nan 8.270 nan 0.000 0.531 293 Y N 0.122 120.078 120.300 -0.572 0.000 2.967 293 Y HA -0.287 4.263 4.550 0.000 0.000 0.208 293 Y C 0.792 176.522 175.900 -0.283 0.000 1.214 293 Y CA 0.645 58.211 58.100 -0.889 0.000 0.915 293 Y CB -1.596 36.489 38.460 -0.624 0.000 1.218 293 Y HN 0.258 nan 8.280 nan 0.000 0.472 294 G N -0.309 108.570 108.800 0.133 0.000 2.788 294 G HA2 0.580 4.540 3.960 0.000 0.000 0.293 294 G HA3 0.580 4.540 3.960 0.000 0.000 0.293 294 G C 0.364 175.379 174.900 0.193 0.000 1.305 294 G CA -0.996 44.198 45.100 0.157 0.000 1.005 294 G HN 0.246 nan 8.290 nan 0.000 0.496 295 R N -1.347 119.134 120.500 -0.031 0.000 2.093 295 R HA 0.133 4.473 4.340 0.000 0.000 0.224 295 R C 0.128 176.179 176.300 -0.416 0.000 1.101 295 R CA 1.039 56.974 56.100 -0.275 0.000 0.979 295 R CB -0.067 29.881 30.300 -0.587 0.000 0.877 295 R HN 0.331 nan 8.270 nan 0.000 0.441 296 F N 0.761 120.672 119.950 -0.064 0.000 2.597 296 F HA 0.266 4.793 4.527 0.000 0.000 0.336 296 F C -0.952 174.815 175.800 -0.054 0.000 1.432 296 F CA -1.576 56.139 58.000 -0.476 0.000 1.120 296 F CB 0.548 39.154 39.000 -0.657 0.000 1.253 296 F HN -0.284 nan 8.300 nan 0.000 0.546 297 D N 1.549 122.153 120.400 0.340 0.000 2.380 297 D HA 0.170 4.810 4.640 0.000 0.000 0.230 297 D C 0.229 176.800 176.300 0.451 0.000 1.154 297 D CA 0.077 54.330 54.000 0.421 0.000 0.859 297 D CB 2.044 43.145 40.800 0.502 0.000 1.045 297 D HN -0.057 nan 8.370 nan 0.000 0.495 298 V N 4.083 124.236 119.914 0.397 0.000 2.509 298 V HA -0.079 4.041 4.120 0.000 0.000 0.297 298 V C 1.136 177.247 176.094 0.030 0.000 1.014 298 V CA 0.027 62.428 62.300 0.169 0.000 1.127 298 V CB -0.150 31.730 31.823 0.095 0.000 0.925 298 V HN 0.348 nan 8.190 nan 0.000 0.480 299 L N 8.572 129.700 121.223 -0.158 0.000 2.473 299 L HA 0.307 4.648 4.340 0.000 0.000 0.268 299 L C -1.696 174.939 176.870 -0.391 0.000 1.215 299 L CA -1.196 53.374 54.840 -0.450 0.000 0.823 299 L CB 0.551 42.422 42.059 -0.313 0.000 1.099 299 L HN 0.481 nan 8.230 nan 0.000 0.483 300 P HA 0.199 nan 4.420 nan 0.000 0.284 300 P C -1.092 176.113 177.300 -0.158 0.000 1.258 300 P CA -0.580 62.312 63.100 -0.346 0.000 0.824 300 P CB 1.034 32.429 31.700 -0.509 0.000 1.038 301 L N 2.223 123.414 121.223 -0.054 0.000 2.433 301 L HA 0.159 4.499 4.340 0.000 0.000 0.275 301 L C 0.326 177.224 176.870 0.046 0.000 1.128 301 L CA -0.450 54.399 54.840 0.016 0.000 0.875 301 L CB 0.478 42.553 42.059 0.027 0.000 1.171 301 L HN 0.114 nan 8.230 nan 0.000 0.463 302 V N 6.372 126.341 119.914 0.092 0.000 2.304 302 V HA 0.298 4.418 4.120 0.000 0.000 0.269 302 V C 0.241 176.328 176.094 -0.012 0.000 1.036 302 V CA -0.301 62.018 62.300 0.033 0.000 0.840 302 V CB 0.946 32.836 31.823 0.113 0.000 1.036 302 V HN 0.492 nan 8.190 nan 0.000 0.466 303 L N 4.917 126.123 121.223 -0.028 0.000 2.307 303 L HA 0.612 4.952 4.340 0.000 0.000 0.284 303 L C -0.058 176.705 176.870 -0.179 0.000 1.023 303 L CA -0.376 54.416 54.840 -0.079 0.000 0.810 303 L CB 1.551 43.559 42.059 -0.085 0.000 1.231 303 L HN 0.594 nan 8.230 nan 0.000 0.423 304 Q N 2.804 122.496 119.800 -0.181 0.000 2.325 304 Q HA 0.715 5.055 4.340 0.000 0.000 0.262 304 Q C -1.273 174.547 176.000 -0.299 0.000 0.968 304 Q CA -0.571 55.109 55.803 -0.204 0.000 0.877 304 Q CB 1.977 30.702 28.738 -0.022 0.000 1.253 304 Q HN 0.788 nan 8.270 nan 0.000 0.448 305 A N 3.710 126.294 122.820 -0.393 0.000 2.355 305 A HA 0.415 4.735 4.320 0.000 0.000 0.317 305 A C -0.316 176.802 177.584 -0.776 0.000 1.094 305 A CA -0.324 51.226 52.037 -0.812 0.000 0.764 305 A CB 1.149 19.879 19.000 -0.449 0.000 1.230 305 A HN 1.014 nan 8.150 nan 0.000 0.448 306 D N 1.198 120.780 120.400 -1.362 0.000 2.702 306 D HA -0.142 4.498 4.640 0.000 0.000 0.233 306 D C 1.296 177.551 176.300 -0.075 0.000 1.164 306 D CA 2.834 56.601 54.000 -0.388 0.000 0.638 306 D CB -1.036 39.721 40.800 -0.071 0.000 1.041 306 D HN 2.085 nan 8.370 nan 0.000 0.422 307 G N -1.560 107.166 108.800 -0.124 0.000 2.212 307 G HA2 -0.384 3.576 3.960 0.000 0.000 0.266 307 G HA3 -0.384 3.576 3.960 0.000 0.000 0.266 307 G C 0.487 175.379 174.900 -0.014 0.000 0.978 307 G CA 0.700 45.773 45.100 -0.044 0.000 0.632 307 G HN 0.563 nan 8.290 nan 0.000 0.537 308 Q N 0.793 120.566 119.800 -0.044 0.000 2.697 308 Q HA 0.276 4.616 4.340 0.000 0.000 0.196 308 Q C 0.217 176.235 176.000 0.029 0.000 1.121 308 Q CA 0.025 55.824 55.803 -0.007 0.000 1.151 308 Q CB 0.178 28.896 28.738 -0.034 0.000 1.250 308 Q HN 0.431 nan 8.270 nan 0.000 0.658 309 D N 1.730 122.152 120.400 0.038 0.000 2.339 309 D HA 0.205 4.845 4.640 0.000 0.000 0.245 309 D C -2.048 174.139 176.300 -0.187 0.000 1.115 309 D CA -1.157 52.841 54.000 -0.002 0.000 0.917 309 D CB 0.153 41.062 40.800 0.182 0.000 1.192 309 D HN 0.203 nan 8.370 nan 0.000 0.428 310 P HA 0.126 nan 4.420 nan 0.000 0.276 310 P C -0.716 176.403 177.300 -0.302 0.000 1.230 310 P CA -0.090 62.666 63.100 -0.574 0.000 0.776 310 P CB 0.997 31.900 31.700 -1.329 0.000 0.888 311 E N 1.141 121.228 120.200 -0.188 0.000 2.183 311 E HA 0.353 4.703 4.350 0.000 0.000 0.271 311 E C -0.584 175.878 176.600 -0.230 0.000 0.919 311 E CA -1.159 55.121 56.400 -0.199 0.000 0.781 311 E CB 1.925 31.540 29.700 -0.142 0.000 1.140 311 E HN 0.182 nan 8.360 nan 0.000 0.402 312 V N 3.928 123.611 119.914 -0.384 0.000 2.498 312 V HA 0.303 4.423 4.120 0.000 0.000 0.279 312 V C -0.601 175.160 176.094 -0.555 0.000 1.048 312 V CA -0.066 62.053 62.300 -0.303 0.000 0.967 312 V CB -0.061 31.647 31.823 -0.192 0.000 0.988 312 V HN 0.516 nan 8.190 nan 0.000 0.473 313 F N 1.992 121.742 119.950 -0.334 0.000 2.562 313 F HA 0.428 4.955 4.527 0.000 0.000 0.319 313 F C 0.384 175.949 175.800 -0.391 0.000 1.154 313 F CA -0.697 56.964 58.000 -0.564 0.000 0.931 313 F CB 1.587 39.804 39.000 -1.304 0.000 1.198 313 F HN 0.425 nan 8.300 nan 0.000 0.444 314 E N 3.571 123.756 120.200 -0.025 0.000 2.354 314 E HA 0.342 4.692 4.350 0.000 0.000 0.269 314 E C -0.456 176.254 176.600 0.183 0.000 1.036 314 E CA -0.402 56.065 56.400 0.112 0.000 0.876 314 E CB 1.432 31.254 29.700 0.203 0.000 1.009 314 E HN 0.459 nan 8.360 nan 0.000 0.416 315 I N 4.596 125.278 120.570 0.185 0.000 2.416 315 I HA 0.111 4.281 4.170 0.000 0.000 0.288 315 I C -2.050 174.191 176.117 0.207 0.000 1.051 315 I CA -2.088 59.359 61.300 0.245 0.000 1.375 315 I CB 0.377 38.460 38.000 0.138 0.000 1.407 315 I HN 0.179 nan 8.210 nan 0.000 0.516 316 P HA 0.048 nan 4.420 nan 0.000 0.260 316 P C -1.980 175.384 177.300 0.105 0.000 1.207 316 P CA -0.761 62.427 63.100 0.146 0.000 0.780 316 P CB 0.110 31.874 31.700 0.107 0.000 0.789 317 P HA -0.250 nan 4.420 nan 0.000 0.218 317 P C 0.500 177.842 177.300 0.069 0.000 1.150 317 P CA 1.528 64.682 63.100 0.090 0.000 0.841 317 P CB -0.083 31.672 31.700 0.091 0.000 0.784 318 D N -1.397 119.038 120.400 0.059 0.000 2.263 318 D HA -0.103 4.537 4.640 0.000 0.000 0.208 318 D C 1.716 178.040 176.300 0.039 0.000 0.971 318 D CA 0.736 54.762 54.000 0.043 0.000 0.867 318 D CB -0.492 40.328 40.800 0.034 0.000 0.929 318 D HN 0.203 nan 8.370 nan 0.000 0.492 319 L N 0.271 121.520 121.223 0.045 0.000 2.270 319 L HA 0.041 4.381 4.340 0.000 0.000 0.210 319 L C 0.399 177.297 176.870 0.046 0.000 1.104 319 L CA 0.237 55.102 54.840 0.041 0.000 0.804 319 L CB 0.137 42.220 42.059 0.040 0.000 0.937 319 L HN -0.065 nan 8.230 nan 0.000 0.450 320 V N 2.469 122.412 119.914 0.049 0.000 2.326 320 V HA 0.064 4.184 4.120 0.000 0.000 0.249 320 V C 0.180 176.307 176.094 0.055 0.000 1.114 320 V CA -0.384 61.943 62.300 0.045 0.000 1.028 320 V CB 0.377 32.221 31.823 0.036 0.000 1.170 320 V HN 0.074 nan 8.190 nan 0.000 0.494 321 L N 5.352 126.609 121.223 0.058 0.000 2.380 321 L HA 0.445 4.785 4.340 0.000 0.000 0.273 321 L C 0.165 177.063 176.870 0.046 0.000 1.138 321 L CA 0.772 55.637 54.840 0.042 0.000 0.832 321 L CB 0.527 42.607 42.059 0.035 0.000 1.124 321 L HN 0.665 nan 8.230 nan 0.000 0.454 322 E N 3.085 123.288 120.200 0.005 0.000 2.369 322 E HA 0.593 4.943 4.350 0.000 0.000 0.270 322 E C -1.529 174.998 176.600 -0.122 0.000 0.909 322 E CA -1.029 55.359 56.400 -0.020 0.000 0.775 322 E CB 2.464 32.180 29.700 0.027 0.000 1.270 322 E HN 0.382 nan 8.360 nan 0.000 0.445 323 V N 1.618 121.413 119.914 -0.198 0.000 2.448 323 V HA 0.289 4.409 4.120 0.000 0.000 0.295 323 V C -0.336 175.684 176.094 -0.124 0.000 1.025 323 V CA -0.672 61.450 62.300 -0.297 0.000 0.859 323 V CB 1.879 33.237 31.823 -0.775 0.000 0.988 323 V HN 0.696 nan 8.190 nan 0.000 0.431 324 T N 6.424 120.935 114.554 -0.073 0.000 2.817 324 T HA 0.391 4.741 4.350 0.000 0.000 0.293 324 T C 0.136 174.873 174.700 0.061 0.000 0.964 324 T CA -0.525 61.581 62.100 0.010 0.000 1.085 324 T CB 0.614 69.494 68.868 0.021 0.000 0.921 324 T HN 0.349 nan 8.240 nan 0.000 0.502 325 M N 3.816 123.505 119.600 0.147 0.000 2.184 325 M HA 0.287 4.767 4.480 0.000 0.000 0.351 325 M C 0.358 176.848 176.300 0.317 0.000 1.395 325 M CA 0.180 55.639 55.300 0.264 0.000 1.117 325 M CB -0.563 32.283 32.600 0.410 0.000 1.708 325 M HN 0.611 nan 8.290 nan 0.000 0.468 326 E N 1.437 121.778 120.200 0.235 0.000 2.275 326 E HA 0.263 4.613 4.350 0.000 0.000 0.270 326 E C -1.078 175.589 176.600 0.111 0.000 0.882 326 E CA -0.662 55.874 56.400 0.226 0.000 0.758 326 E CB 2.237 32.040 29.700 0.172 0.000 1.195 326 E HN 0.462 nan 8.360 nan 0.000 0.419 327 H N 4.418 123.399 119.070 -0.148 0.000 2.502 327 H HA 0.186 4.742 4.556 0.000 0.000 0.327 327 H C -1.759 173.356 175.328 -0.354 0.000 1.099 327 H CA -2.291 53.493 56.048 -0.440 0.000 1.323 327 H CB 1.400 30.749 29.762 -0.689 0.000 1.450 327 H HN 0.343 nan 8.280 nan 0.000 0.502 328 P HA -0.034 nan 4.420 nan 0.000 0.242 328 P C 0.340 177.535 177.300 -0.175 0.000 1.197 328 P CA 0.724 63.572 63.100 -0.419 0.000 0.765 328 P CB 0.794 32.017 31.700 -0.795 0.000 0.936 329 K N -1.216 119.075 120.400 -0.181 0.000 2.606 329 K HA 0.135 4.455 4.320 0.000 0.000 0.199 329 K C 0.817 177.292 176.600 -0.209 0.000 1.403 329 K CA 0.309 56.436 56.287 -0.267 0.000 1.011 329 K CB -0.096 32.168 32.500 -0.393 0.000 1.623 329 K HN 0.229 nan 8.250 nan 0.000 0.512 330 Y N 3.380 123.251 120.300 -0.716 0.000 2.640 330 Y HA 0.095 4.645 4.550 0.000 0.000 0.355 330 Y C 1.154 176.682 175.900 -0.620 0.000 1.088 330 Y CA -0.436 57.170 58.100 -0.823 0.000 1.443 330 Y CB 0.198 37.791 38.460 -1.444 0.000 1.224 330 Y HN 0.113 nan 8.280 nan 0.000 0.516 331 E N 3.427 123.542 120.200 -0.142 0.000 2.265 331 E HA -0.193 4.158 4.350 0.000 0.000 0.196 331 E C 1.409 178.040 176.600 0.052 0.000 0.996 331 E CA 0.926 57.319 56.400 -0.011 0.000 0.832 331 E CB -0.026 29.708 29.700 0.057 0.000 0.756 331 E HN 0.847 nan 8.360 nan 0.000 0.491 332 W N -0.419 120.977 121.300 0.159 0.000 2.937 332 W HA 0.020 4.680 4.660 0.000 0.000 0.245 332 W C 1.183 177.790 176.519 0.148 0.000 1.306 332 W CA -0.326 57.085 57.345 0.111 0.000 1.470 332 W CB -0.690 28.798 29.460 0.046 0.000 1.132 332 W HN -0.055 nan 8.180 nan 0.000 0.675 333 F N 3.442 123.230 119.950 -0.270 0.000 2.146 333 F HA -0.263 4.264 4.527 0.000 0.000 0.298 333 F C 3.011 178.847 175.800 0.059 0.000 1.096 333 F CA 2.630 60.538 58.000 -0.154 0.000 1.275 333 F CB -0.503 38.342 39.000 -0.259 0.000 1.008 333 F HN -0.145 nan 8.300 nan 0.000 0.480 334 Q N 1.192 121.107 119.800 0.192 0.000 2.291 334 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 334 Q C 1.452 177.503 176.000 0.084 0.000 0.976 334 Q CA 1.821 57.708 55.803 0.139 0.000 0.875 334 Q CB -0.760 28.062 28.738 0.140 0.000 0.927 334 Q HN 0.582 nan 8.270 nan 0.000 0.450 335 E N 0.233 120.497 120.200 0.106 0.000 2.418 335 E HA -0.012 4.338 4.350 0.000 0.000 0.197 335 E C 1.921 178.547 176.600 0.044 0.000 1.026 335 E CA 0.299 56.756 56.400 0.095 0.000 0.862 335 E CB 0.013 29.801 29.700 0.146 0.000 0.799 335 E HN 0.385 nan 8.360 nan 0.000 0.518 336 L N -0.293 120.918 121.223 -0.021 0.000 2.291 336 L HA 0.020 4.360 4.340 0.000 0.000 0.214 336 L C 1.325 178.165 176.870 -0.050 0.000 1.120 336 L CA 0.489 55.271 54.840 -0.096 0.000 0.799 336 L CB -0.340 41.525 42.059 -0.323 0.000 0.925 336 L HN 0.221 nan 8.230 nan 0.000 0.446 337 G N 1.308 110.108 108.800 0.000 0.000 2.314 337 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 337 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 337 G C -0.192 174.817 174.900 0.182 0.000 1.059 337 G CA -0.022 45.125 45.100 0.077 0.000 0.982 337 G HN 0.218 nan 8.290 nan 0.000 0.505 338 L N -0.639 120.661 121.223 0.129 0.000 2.334 338 L HA 0.893 5.233 4.340 0.000 0.000 0.272 338 L C 0.540 177.480 176.870 0.116 0.000 1.020 338 L CA -0.870 54.095 54.840 0.209 0.000 0.812 338 L CB 2.050 44.012 42.059 -0.161 0.000 1.264 338 L HN 0.568 nan 8.230 nan 0.000 0.439 339 K N 0.290 120.612 120.400 -0.130 0.000 2.617 339 K HA 0.499 4.819 4.320 0.000 0.000 0.293 339 K C -2.116 174.405 176.600 -0.132 0.000 1.034 339 K CA -1.062 55.133 56.287 -0.154 0.000 0.884 339 K CB 2.203 34.564 32.500 -0.232 0.000 1.541 339 K HN 0.575 nan 8.250 nan 0.000 0.409 340 W N 1.687 122.872 121.300 -0.192 0.000 3.248 340 W HA 0.306 4.966 4.660 0.000 0.000 0.311 340 W C -1.383 175.099 176.519 -0.063 0.000 1.258 340 W CA -0.761 56.507 57.345 -0.127 0.000 1.191 340 W CB 1.509 30.788 29.460 -0.302 0.000 1.389 340 W HN 0.680 nan 8.180 nan 0.000 0.561 341 Y N 1.211 121.328 120.300 -0.306 0.000 2.411 341 Y HA 0.480 5.030 4.550 0.000 0.000 0.333 341 Y C 0.766 176.829 175.900 0.272 0.000 1.186 341 Y CA 0.163 58.205 58.100 -0.096 0.000 1.381 341 Y CB 0.228 38.517 38.460 -0.284 0.000 1.273 341 Y HN 0.346 nan 8.280 nan 0.000 0.546 342 A N 3.156 126.191 122.820 0.358 0.000 2.238 342 A HA 0.185 4.505 4.320 0.000 0.000 0.208 342 A C 0.140 178.062 177.584 0.565 0.000 1.177 342 A CA 0.022 52.357 52.037 0.497 0.000 0.804 342 A CB -0.365 18.781 19.000 0.244 0.000 0.823 342 A HN 0.666 nan 8.150 nan 0.000 0.482 343 L N 1.638 123.176 121.223 0.526 0.000 2.324 343 L HA 0.440 4.780 4.340 0.000 0.000 0.274 343 L C -2.681 174.365 176.870 0.293 0.000 1.012 343 L CA -2.159 52.888 54.840 0.346 0.000 0.859 343 L CB 1.867 44.061 42.059 0.225 0.000 1.224 343 L HN -0.088 nan 8.230 nan 0.000 0.429 344 P HA 0.357 nan 4.420 nan 0.000 0.288 344 P C -1.333 175.896 177.300 -0.120 0.000 1.363 344 P CA -0.260 62.698 63.100 -0.237 0.000 0.837 344 P CB 1.326 32.494 31.700 -0.887 0.000 0.981 345 A N 4.521 127.289 122.820 -0.086 0.000 2.410 345 A HA 0.417 4.737 4.320 0.000 0.000 0.289 345 A C -0.246 177.158 177.584 -0.301 0.000 1.200 345 A CA -0.684 51.249 52.037 -0.174 0.000 0.751 345 A CB 0.979 19.903 19.000 -0.127 0.000 1.161 345 A HN 0.289 nan 8.150 nan 0.000 0.459 346 V N 2.111 121.709 119.914 -0.525 0.000 2.529 346 V HA 0.323 4.443 4.120 0.000 0.000 0.292 346 V C 1.243 176.925 176.094 -0.686 0.000 1.028 346 V CA 1.194 63.101 62.300 -0.654 0.000 1.074 346 V CB 1.038 32.281 31.823 -0.967 0.000 0.958 346 V HN 1.112 nan 8.190 nan 0.000 0.481 347 A N 4.134 126.718 122.820 -0.394 0.000 2.358 347 A HA 0.169 4.489 4.320 0.000 0.000 0.223 347 A C 1.222 178.707 177.584 -0.166 0.000 1.218 347 A CA 0.228 52.102 52.037 -0.272 0.000 0.942 347 A CB 0.019 18.913 19.000 -0.178 0.000 1.005 347 A HN 0.815 nan 8.150 nan 0.000 0.514 348 N N -0.391 118.215 118.700 -0.157 0.000 2.273 348 N HA 0.256 4.996 4.740 0.000 0.000 0.231 348 N C -0.167 175.335 175.510 -0.013 0.000 1.134 348 N CA -0.100 52.903 53.050 -0.079 0.000 0.856 348 N CB -0.262 38.166 38.487 -0.099 0.000 1.068 348 N HN 0.357 nan 8.380 nan 0.000 0.510 349 M N 0.542 120.137 119.600 -0.009 0.000 2.478 349 M HA 0.362 4.842 4.480 0.000 0.000 0.327 349 M C -0.523 175.899 176.300 0.204 0.000 1.187 349 M CA -0.924 54.446 55.300 0.117 0.000 1.022 349 M CB 2.460 35.142 32.600 0.136 0.000 1.629 349 M HN 0.060 nan 8.290 nan 0.000 0.461 350 L N 3.257 124.632 121.223 0.254 0.000 2.282 350 L HA 0.494 4.834 4.340 0.000 0.000 0.288 350 L C -1.256 175.833 176.870 0.364 0.000 1.033 350 L CA -0.955 54.053 54.840 0.281 0.000 0.807 350 L CB 1.027 43.211 42.059 0.209 0.000 1.209 350 L HN 0.595 nan 8.230 nan 0.000 0.423 351 L N 5.419 126.861 121.223 0.366 0.000 2.260 351 L HA 0.403 4.744 4.340 0.000 0.000 0.289 351 L C -0.302 176.726 176.870 0.265 0.000 1.057 351 L CA 0.355 55.354 54.840 0.265 0.000 0.811 351 L CB 0.888 43.079 42.059 0.221 0.000 1.184 351 L HN 0.613 nan 8.230 nan 0.000 0.429 352 E N 4.861 125.180 120.200 0.199 0.000 2.156 352 E HA 0.457 4.807 4.350 0.000 0.000 0.279 352 E C -1.776 174.869 176.600 0.074 0.000 0.965 352 E CA -0.369 56.138 56.400 0.178 0.000 0.789 352 E CB 1.803 31.689 29.700 0.309 0.000 1.098 352 E HN 0.506 nan 8.360 nan 0.000 0.397 353 V N 3.427 123.354 119.914 0.021 0.000 2.653 353 V HA 0.479 4.599 4.120 0.000 0.000 0.298 353 V C 0.284 176.280 176.094 -0.163 0.000 1.097 353 V CA 0.492 62.716 62.300 -0.127 0.000 0.908 353 V CB 1.106 32.765 31.823 -0.273 0.000 1.024 353 V HN 0.864 nan 8.190 nan 0.000 0.435 354 G N 4.441 113.215 108.800 -0.043 0.000 2.321 354 G HA2 0.061 4.021 3.960 0.000 0.000 0.287 354 G HA3 0.061 4.021 3.960 0.000 0.000 0.287 354 G C 1.618 176.662 174.900 0.241 0.000 1.018 354 G CA 1.332 46.542 45.100 0.184 0.000 0.855 354 G HN 2.720 nan 8.290 nan 0.000 0.507 355 G N -1.948 106.922 108.800 0.118 0.000 2.253 355 G HA2 -0.251 3.710 3.960 0.000 0.000 0.251 355 G HA3 -0.251 3.710 3.960 0.000 0.000 0.251 355 G C 0.551 175.485 174.900 0.057 0.000 0.998 355 G CA 0.501 45.694 45.100 0.156 0.000 0.621 355 G HN 1.296 nan 8.290 nan 0.000 0.524 356 L N 0.913 122.124 121.223 -0.020 0.000 2.395 356 L HA 0.586 4.926 4.340 0.000 0.000 0.269 356 L C 0.365 177.111 176.870 -0.206 0.000 1.133 356 L CA -0.256 54.464 54.840 -0.201 0.000 0.812 356 L CB 0.974 42.809 42.059 -0.372 0.000 1.125 356 L HN 0.237 nan 8.230 nan 0.000 0.452 357 E N 2.421 122.426 120.200 -0.325 0.000 2.210 357 E HA 0.417 4.767 4.350 0.000 0.000 0.266 357 E C -1.550 174.829 176.600 -0.369 0.000 0.883 357 E CA -0.466 55.813 56.400 -0.201 0.000 0.761 357 E CB 2.079 31.717 29.700 -0.102 0.000 1.156 357 E HN 0.267 nan 8.360 nan 0.000 0.412 358 F N 2.883 122.848 119.950 0.026 0.000 2.359 358 F HA 0.300 4.827 4.527 0.000 0.000 0.370 358 F C -1.851 174.012 175.800 0.105 0.000 1.077 358 F CA -2.112 55.921 58.000 0.055 0.000 1.136 358 F CB 1.522 40.549 39.000 0.045 0.000 1.387 358 F HN 0.348 nan 8.300 nan 0.000 0.468 359 P HA -0.037 nan 4.420 nan 0.000 0.234 359 P C -0.204 177.223 177.300 0.211 0.000 1.167 359 P CA 0.651 63.859 63.100 0.180 0.000 0.763 359 P CB 0.438 32.217 31.700 0.131 0.000 0.835 360 A N 0.059 123.057 122.820 0.297 0.000 2.411 360 A HA 0.570 4.890 4.320 0.000 0.000 0.285 360 A C -0.451 177.381 177.584 0.415 0.000 1.129 360 A CA -0.449 51.782 52.037 0.323 0.000 0.736 360 A CB 0.411 19.596 19.000 0.309 0.000 1.186 360 A HN 0.225 nan 8.150 nan 0.000 0.445 361 C N 0.928 120.404 119.300 0.294 0.000 3.166 361 C HA 0.465 4.925 4.460 0.000 0.000 0.277 361 C C -2.919 172.145 174.990 0.123 0.000 0.984 361 C CA -1.401 57.745 59.018 0.214 0.000 1.142 361 C CB -0.280 27.590 27.740 0.216 0.000 1.721 361 C HN 0.594 nan 8.230 nan 0.000 0.628 362 P HA 0.390 nan 4.420 nan 0.000 0.268 362 P C -0.628 176.566 177.300 -0.176 0.000 1.204 362 P CA 0.881 63.857 63.100 -0.207 0.000 0.768 362 P CB 0.614 32.200 31.700 -0.190 0.000 0.842 363 F N 0.553 120.375 119.950 -0.212 0.000 2.626 363 F HA 0.686 5.213 4.527 0.000 0.000 0.311 363 F C -0.799 174.888 175.800 -0.189 0.000 1.088 363 F CA -1.198 56.690 58.000 -0.187 0.000 0.949 363 F CB 1.688 40.463 39.000 -0.375 0.000 1.322 363 F HN 0.368 nan 8.300 nan 0.000 0.461 364 N N -0.068 118.723 118.700 0.152 0.000 2.610 364 N HA 0.756 5.496 4.740 0.000 0.000 0.264 364 N C -1.255 174.194 175.510 -0.102 0.000 1.348 364 N CA -0.416 52.652 53.050 0.030 0.000 0.819 364 N CB 1.959 40.514 38.487 0.113 0.000 1.521 364 N HN 1.107 nan 8.380 nan 0.000 0.497 365 G N -0.969 107.739 108.800 -0.153 0.000 3.107 365 G HA2 0.647 4.607 3.960 0.000 0.000 0.233 365 G HA3 0.647 4.607 3.960 0.000 0.000 0.233 365 G C -1.788 173.085 174.900 -0.045 0.000 1.168 365 G CA -0.785 44.156 45.100 -0.265 0.000 0.801 365 G HN 0.696 nan 8.290 nan 0.000 0.605 366 W N -1.543 119.752 121.300 -0.009 0.000 2.762 366 W HA 0.824 5.484 4.660 0.000 0.000 0.355 366 W C -1.216 175.280 176.519 -0.038 0.000 1.124 366 W CA -1.986 55.363 57.345 0.008 0.000 1.141 366 W CB 0.403 29.903 29.460 0.067 0.000 1.432 366 W HN 0.393 nan 8.180 nan 0.000 0.586 367 Y N 2.035 122.504 120.300 0.280 0.000 2.326 367 Y HA 0.270 4.820 4.550 0.000 0.000 0.333 367 Y C 0.586 176.500 175.900 0.022 0.000 1.240 367 Y CA -0.689 57.445 58.100 0.057 0.000 1.365 367 Y CB 1.151 39.550 38.460 -0.102 0.000 1.289 367 Y HN 0.391 nan 8.280 nan 0.000 0.548 368 M N 2.511 122.228 119.600 0.196 0.000 2.181 368 M HA 0.342 4.822 4.480 0.000 0.000 0.323 368 M C 1.054 177.303 176.300 -0.084 0.000 1.004 368 M CA -0.215 55.120 55.300 0.058 0.000 0.941 368 M CB 1.283 33.905 32.600 0.037 0.000 1.579 368 M HN 0.861 nan 8.290 nan 0.000 0.427 369 G N 1.912 110.608 108.800 -0.173 0.000 2.679 369 G HA2 -0.373 3.587 3.960 0.000 0.000 0.222 369 G HA3 -0.373 3.587 3.960 0.000 0.000 0.222 369 G C 1.145 175.844 174.900 -0.336 0.000 1.164 369 G CA 2.122 47.044 45.100 -0.296 0.000 0.769 369 G HN 0.870 nan 8.290 nan 0.000 0.610 370 T N -1.028 113.332 114.554 -0.323 0.000 2.849 370 T HA -0.094 4.257 4.350 0.000 0.000 0.270 370 T C 1.995 176.496 174.700 -0.331 0.000 1.066 370 T CA 1.830 63.706 62.100 -0.374 0.000 1.130 370 T CB -0.133 68.451 68.868 -0.473 0.000 0.864 370 T HN 0.370 nan 8.240 nan 0.000 0.481 371 E N 1.429 121.457 120.200 -0.287 0.000 2.051 371 E HA -0.039 4.311 4.350 0.000 0.000 0.192 371 E C 1.878 178.174 176.600 -0.507 0.000 0.991 371 E CA 1.247 57.488 56.400 -0.265 0.000 0.799 371 E CB -0.521 29.155 29.700 -0.041 0.000 0.748 371 E HN 0.713 nan 8.360 nan 0.000 0.449 372 I N -0.655 119.458 120.570 -0.762 0.000 2.206 372 I HA -0.021 4.149 4.170 0.000 0.000 0.239 372 I C 2.421 177.910 176.117 -1.047 0.000 1.078 372 I CA 0.976 61.511 61.300 -1.275 0.000 1.367 372 I CB -0.719 36.453 38.000 -1.381 0.000 1.078 372 I HN 0.237 nan 8.210 nan 0.000 0.413 373 G N 0.569 109.019 108.800 -0.583 0.000 2.440 373 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 373 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 373 G C 1.599 176.429 174.900 -0.118 0.000 1.154 373 G CA 1.298 46.277 45.100 -0.203 0.000 0.767 373 G HN 0.249 nan 8.290 nan 0.000 0.552 374 V N 0.115 119.900 119.914 -0.216 0.000 2.436 374 V HA 0.078 4.198 4.120 0.000 0.000 0.240 374 V C 2.810 178.824 176.094 -0.134 0.000 1.040 374 V CA 0.977 63.189 62.300 -0.147 0.000 1.052 374 V CB -0.305 31.406 31.823 -0.188 0.000 0.707 374 V HN 0.109 nan 8.190 nan 0.000 0.469 375 R N 0.807 121.185 120.500 -0.203 0.000 2.051 375 R HA -0.038 4.302 4.340 0.000 0.000 0.225 375 R C 2.004 178.227 176.300 -0.128 0.000 1.155 375 R CA 1.562 57.568 56.100 -0.157 0.000 0.945 375 R CB -1.154 29.041 30.300 -0.174 0.000 0.840 375 R HN 0.477 nan 8.270 nan 0.000 0.432 376 D N 0.477 120.690 120.400 -0.311 0.000 2.092 376 D HA -0.136 4.504 4.640 0.000 0.000 0.193 376 D C 1.943 178.248 176.300 0.008 0.000 0.994 376 D CA 1.190 54.992 54.000 -0.329 0.000 0.828 376 D CB -0.255 39.806 40.800 -1.232 0.000 0.963 376 D HN 0.084 nan 8.370 nan 0.000 0.450 377 F N 0.449 120.316 119.950 -0.139 0.000 2.234 377 F HA -0.007 4.520 4.527 0.000 0.000 0.296 377 F C 2.462 178.320 175.800 0.097 0.000 1.089 377 F CA -0.070 57.941 58.000 0.019 0.000 1.343 377 F CB -0.740 38.239 39.000 -0.034 0.000 1.040 377 F HN 0.049 nan 8.300 nan 0.000 0.498 378 C N -1.327 118.104 119.300 0.218 0.000 2.865 378 C HA 0.174 4.634 4.460 0.000 0.000 0.280 378 C C 0.457 175.504 174.990 0.096 0.000 1.255 378 C CA -0.751 58.354 59.018 0.145 0.000 1.705 378 C CB -0.674 27.119 27.740 0.089 0.000 2.080 378 C HN 0.089 nan 8.230 nan 0.000 0.591 379 D N 1.832 122.278 120.400 0.078 0.000 2.488 379 D HA 0.051 4.691 4.640 0.000 0.000 0.238 379 D C 1.558 177.907 176.300 0.080 0.000 1.138 379 D CA 0.574 54.606 54.000 0.053 0.000 0.873 379 D CB 0.940 41.765 40.800 0.042 0.000 1.183 379 D HN 0.418 nan 8.370 nan 0.000 0.458 380 T N -0.349 114.240 114.554 0.058 0.000 2.915 380 T HA -0.220 4.130 4.350 0.000 0.000 0.269 380 T C 1.283 176.019 174.700 0.061 0.000 1.071 380 T CA 0.840 62.977 62.100 0.063 0.000 1.132 380 T CB -0.013 68.884 68.868 0.048 0.000 0.878 380 T HN 0.482 nan 8.240 nan 0.000 0.479 381 Q N 0.484 120.317 119.800 0.055 0.000 2.365 381 Q HA 0.173 4.513 4.340 0.000 0.000 0.203 381 Q C 0.772 176.809 176.000 0.061 0.000 0.929 381 Q CA -0.125 55.709 55.803 0.051 0.000 0.948 381 Q CB 0.155 28.919 28.738 0.045 0.000 1.043 381 Q HN 0.394 nan 8.270 nan 0.000 0.505 382 R N -0.441 120.112 120.500 0.088 0.000 2.845 382 R HA 0.259 4.599 4.340 0.000 0.000 0.112 382 R C 1.473 177.829 176.300 0.093 0.000 1.012 382 R CA -0.505 55.667 56.100 0.120 0.000 0.744 382 R CB -1.155 29.282 30.300 0.228 0.000 0.926 382 R HN 0.029 nan 8.270 nan 0.000 0.376 383 Y N 1.725 122.172 120.300 0.246 0.000 2.333 383 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 383 Y C 0.830 176.832 175.900 0.170 0.000 1.144 383 Y CA 1.374 59.627 58.100 0.254 0.000 1.228 383 Y CB -0.232 38.474 38.460 0.410 0.000 0.985 383 Y HN 0.472 nan 8.280 nan 0.000 0.542 384 N N 0.609 119.473 118.700 0.272 0.000 2.705 384 N HA -0.230 4.510 4.740 0.000 0.000 0.255 384 N C 0.198 175.815 175.510 0.178 0.000 1.008 384 N CA 0.866 54.026 53.050 0.183 0.000 0.742 384 N CB -1.450 37.111 38.487 0.124 0.000 0.906 384 N HN 0.685 nan 8.380 nan 0.000 0.541 385 I N -3.031 117.659 120.570 0.200 0.000 3.806 385 I HA 0.117 4.287 4.170 0.000 0.000 0.321 385 I C 1.494 177.710 176.117 0.164 0.000 1.315 385 I CA -0.473 60.914 61.300 0.146 0.000 1.148 385 I CB -0.085 37.961 38.000 0.075 0.000 1.028 385 I HN 0.095 nan 8.210 nan 0.000 0.415 386 L N 1.794 123.131 121.223 0.191 0.000 1.976 386 L HA -0.178 4.162 4.340 0.000 0.000 0.209 386 L C 2.568 179.668 176.870 0.382 0.000 1.071 386 L CA 2.360 57.348 54.840 0.248 0.000 0.746 386 L CB -0.753 41.406 42.059 0.167 0.000 0.890 386 L HN 0.538 nan 8.230 nan 0.000 0.432 387 E N -0.851 119.567 120.200 0.363 0.000 2.085 387 E HA -0.328 4.022 4.350 0.000 0.000 0.194 387 E C 2.054 178.686 176.600 0.053 0.000 0.994 387 E CA 1.458 58.000 56.400 0.236 0.000 0.801 387 E CB -0.137 29.624 29.700 0.101 0.000 0.743 387 E HN 0.539 nan 8.360 nan 0.000 0.453 388 E N 0.220 120.456 120.200 0.061 0.000 2.049 388 E HA -0.196 4.154 4.350 0.000 0.000 0.198 388 E C 1.976 178.578 176.600 0.003 0.000 1.007 388 E CA 2.062 58.462 56.400 0.001 0.000 0.809 388 E CB -0.345 29.363 29.700 0.014 0.000 0.749 388 E HN 0.231 nan 8.360 nan 0.000 0.450 389 V N 0.399 120.389 119.914 0.127 0.000 2.594 389 V HA -0.135 3.985 4.120 0.000 0.000 0.253 389 V C 2.275 178.490 176.094 0.202 0.000 1.069 389 V CA 1.676 64.124 62.300 0.246 0.000 1.082 389 V CB -1.088 30.976 31.823 0.402 0.000 0.680 389 V HN 0.487 nan 8.190 nan 0.000 0.469 390 G N 0.218 109.128 108.800 0.184 0.000 2.421 390 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 390 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 390 G C 1.756 176.590 174.900 -0.110 0.000 1.171 390 G CA 0.635 45.806 45.100 0.117 0.000 0.775 390 G HN 0.429 nan 8.290 nan 0.000 0.543 391 R N 0.082 120.459 120.500 -0.205 0.000 2.081 391 R HA 0.008 4.348 4.340 0.000 0.000 0.235 391 R C 2.614 178.728 176.300 -0.310 0.000 1.131 391 R CA 1.029 56.981 56.100 -0.247 0.000 0.960 391 R CB -0.285 29.880 30.300 -0.224 0.000 0.856 391 R HN 0.239 nan 8.270 nan 0.000 0.436 392 R N 0.098 120.330 120.500 -0.446 0.000 2.328 392 R HA -0.018 4.322 4.340 0.000 0.000 0.207 392 R C 1.589 177.412 176.300 -0.796 0.000 1.056 392 R CA 0.841 56.408 56.100 -0.888 0.000 1.016 392 R CB 0.003 29.341 30.300 -1.603 0.000 0.872 392 R HN 0.304 nan 8.270 nan 0.000 0.471 393 M N -1.406 117.997 119.600 -0.328 0.000 2.367 393 M HA 0.182 4.662 4.480 0.000 0.000 0.256 393 M C 0.829 177.059 176.300 -0.117 0.000 1.091 393 M CA 0.356 55.575 55.300 -0.134 0.000 1.049 393 M CB 1.179 33.845 32.600 0.109 0.000 1.406 393 M HN 0.309 nan 8.290 nan 0.000 0.498 394 G N 2.119 110.825 108.800 -0.156 0.000 2.147 394 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 394 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 394 G C -0.072 174.783 174.900 -0.075 0.000 1.005 394 G CA -0.160 44.868 45.100 -0.120 0.000 0.713 394 G HN 0.377 nan 8.290 nan 0.000 0.515 395 L N -0.357 120.826 121.223 -0.067 0.000 2.456 395 L HA 0.403 4.743 4.340 0.000 0.000 0.257 395 L C 0.975 177.763 176.870 -0.135 0.000 1.162 395 L CA -0.706 54.116 54.840 -0.030 0.000 0.808 395 L CB 0.505 42.615 42.059 0.086 0.000 1.136 395 L HN 0.155 nan 8.230 nan 0.000 0.466 396 E N 0.509 120.660 120.200 -0.082 0.000 1.842 396 E HA -0.014 4.336 4.350 0.000 0.000 0.278 396 E C 0.681 177.045 176.600 -0.394 0.000 1.171 396 E CA -0.041 56.288 56.400 -0.118 0.000 1.127 396 E CB -0.003 29.702 29.700 0.009 0.000 1.100 396 E HN 0.636 nan 8.360 nan 0.000 0.456 397 T N -1.594 112.514 114.554 -0.743 0.000 3.227 397 T HA -0.094 4.256 4.350 0.000 0.000 0.257 397 T C 0.912 175.080 174.700 -0.886 0.000 1.162 397 T CA 0.625 61.779 62.100 -1.577 0.000 1.051 397 T CB -0.067 67.895 68.868 -1.510 0.000 0.953 397 T HN 0.450 nan 8.240 nan 0.000 0.535 398 H N -0.268 118.630 119.070 -0.288 0.000 2.827 398 H HA 0.224 4.780 4.556 0.000 0.000 0.269 398 H C -0.022 175.332 175.328 0.043 0.000 1.031 398 H CA 0.052 56.057 56.048 -0.072 0.000 1.202 398 H CB 0.995 30.711 29.762 -0.077 0.000 1.511 398 H HN 0.343 nan 8.280 nan 0.000 0.517 399 T N 2.315 116.966 114.554 0.162 0.000 2.821 399 T HA 0.221 4.571 4.350 0.000 0.000 0.307 399 T C 1.507 176.386 174.700 0.298 0.000 1.034 399 T CA -0.275 61.936 62.100 0.186 0.000 0.953 399 T CB 1.626 70.574 68.868 0.133 0.000 0.968 399 T HN 0.098 nan 8.240 nan 0.000 0.462 400 L N 2.196 123.572 121.223 0.256 0.000 2.017 400 L HA -0.112 4.228 4.340 0.000 0.000 0.208 400 L C 2.810 179.763 176.870 0.139 0.000 1.073 400 L CA 1.296 56.263 54.840 0.212 0.000 0.745 400 L CB -0.446 41.681 42.059 0.114 0.000 0.894 400 L HN 0.744 nan 8.230 nan 0.000 0.432 401 A N -0.329 122.559 122.820 0.114 0.000 2.131 401 A HA -0.219 4.101 4.320 0.000 0.000 0.220 401 A C 2.398 180.039 177.584 0.096 0.000 1.158 401 A CA 1.712 53.798 52.037 0.082 0.000 0.665 401 A CB -0.626 18.415 19.000 0.068 0.000 0.795 401 A HN 0.563 nan 8.150 nan 0.000 0.460 402 S N -0.636 115.155 115.700 0.152 0.000 2.515 402 S HA 0.081 4.552 4.470 0.000 0.000 0.231 402 S C 0.914 175.609 174.600 0.158 0.000 0.987 402 S CA 0.737 59.034 58.200 0.163 0.000 0.936 402 S CB -0.735 62.589 63.200 0.206 0.000 0.766 402 S HN 0.904 nan 8.310 nan 0.000 0.528 403 L N 0.160 121.452 121.223 0.115 0.000 4.040 403 L HA -0.181 4.159 4.340 0.000 0.000 0.410 403 L C 1.649 178.562 176.870 0.072 0.000 1.187 403 L CA 0.802 55.663 54.840 0.035 0.000 0.956 403 L CB -2.768 39.313 42.059 0.037 0.000 2.022 403 L HN 0.759 nan 8.230 nan 0.000 0.897 404 W N 0.616 121.939 121.300 0.039 0.000 2.338 404 W HA -0.176 4.484 4.660 0.000 0.000 0.304 404 W C 1.738 178.291 176.519 0.055 0.000 1.212 404 W CA 1.504 58.877 57.345 0.046 0.000 1.264 404 W CB -0.792 28.688 29.460 0.033 0.000 1.142 404 W HN 0.244 nan 8.180 nan 0.000 0.512 405 K N 0.992 120.914 120.400 -0.796 0.000 2.103 405 K HA -0.191 4.129 4.320 0.000 0.000 0.207 405 K C 1.503 177.958 176.600 -0.242 0.000 1.048 405 K CA 2.409 58.233 56.287 -0.771 0.000 0.930 405 K CB -0.458 31.461 32.500 -0.968 0.000 0.716 405 K HN 0.107 nan 8.250 nan 0.000 0.444 406 D N -0.015 120.288 120.400 -0.161 0.000 2.178 406 D HA -0.097 4.543 4.640 0.000 0.000 0.201 406 D C 2.004 178.322 176.300 0.030 0.000 0.980 406 D CA 0.889 54.858 54.000 -0.051 0.000 0.842 406 D CB 0.162 40.943 40.800 -0.031 0.000 0.948 406 D HN 0.119 nan 8.370 nan 0.000 0.472 407 R N 0.535 121.087 120.500 0.086 0.000 2.062 407 R HA 0.057 4.397 4.340 0.000 0.000 0.229 407 R C 2.290 178.711 176.300 0.201 0.000 1.128 407 R CA 1.073 57.266 56.100 0.155 0.000 0.960 407 R CB -0.479 29.944 30.300 0.206 0.000 0.855 407 R HN 0.146 nan 8.270 nan 0.000 0.432 408 A N 1.105 124.070 122.820 0.242 0.000 1.865 408 A HA -0.150 4.170 4.320 0.000 0.000 0.217 408 A C 2.341 180.060 177.584 0.225 0.000 1.191 408 A CA 1.648 53.865 52.037 0.300 0.000 0.623 408 A CB -1.001 18.214 19.000 0.359 0.000 0.826 408 A HN 0.163 nan 8.150 nan 0.000 0.444 409 V N 0.069 120.062 119.914 0.131 0.000 2.453 409 V HA -0.253 3.867 4.120 0.000 0.000 0.252 409 V C 2.572 178.706 176.094 0.065 0.000 1.068 409 V CA 2.909 65.258 62.300 0.082 0.000 1.070 409 V CB -0.823 31.005 31.823 0.009 0.000 0.664 409 V HN 0.692 nan 8.190 nan 0.000 0.461 410 T N -0.695 113.903 114.554 0.073 0.000 2.857 410 T HA -0.086 4.264 4.350 0.000 0.000 0.266 410 T C 1.772 176.487 174.700 0.025 0.000 1.048 410 T CA 1.181 63.311 62.100 0.051 0.000 1.139 410 T CB -0.187 68.719 68.868 0.064 0.000 0.874 410 T HN 0.482 nan 8.240 nan 0.000 0.455 411 E N 1.198 121.449 120.200 0.084 0.000 2.072 411 E HA 0.018 4.368 4.350 0.000 0.000 0.191 411 E C 2.228 178.743 176.600 -0.141 0.000 0.985 411 E CA 0.658 57.079 56.400 0.036 0.000 0.801 411 E CB -0.411 29.463 29.700 0.289 0.000 0.750 411 E HN 0.519 nan 8.360 nan 0.000 0.452 412 I N 1.621 122.224 120.570 0.055 0.000 2.226 412 I HA -0.274 3.896 4.170 0.000 0.000 0.245 412 I C 2.046 178.144 176.117 -0.031 0.000 1.100 412 I CA 0.894 62.252 61.300 0.097 0.000 1.374 412 I CB -0.367 37.797 38.000 0.274 0.000 1.057 412 I HN 0.042 nan 8.210 nan 0.000 0.413 413 N N 0.671 119.344 118.700 -0.045 0.000 2.120 413 N HA -0.127 4.613 4.740 0.000 0.000 0.188 413 N C 1.942 177.373 175.510 -0.130 0.000 1.024 413 N CA 1.194 54.191 53.050 -0.088 0.000 0.852 413 N CB -0.320 38.122 38.487 -0.075 0.000 1.003 413 N HN 0.172 nan 8.380 nan 0.000 0.424 414 V N 1.573 121.367 119.914 -0.200 0.000 2.358 414 V HA -0.178 3.942 4.120 0.000 0.000 0.246 414 V C 2.437 178.305 176.094 -0.377 0.000 1.047 414 V CA 1.680 63.811 62.300 -0.282 0.000 1.035 414 V CB -0.919 30.675 31.823 -0.382 0.000 0.658 414 V HN 0.270 nan 8.190 nan 0.000 0.452 415 A N 0.017 122.494 122.820 -0.572 0.000 1.865 415 A HA -0.176 4.144 4.320 0.000 0.000 0.217 415 A C 2.416 179.913 177.584 -0.146 0.000 1.191 415 A CA 2.246 53.942 52.037 -0.568 0.000 0.623 415 A CB -0.808 17.569 19.000 -1.037 0.000 0.826 415 A HN 0.314 nan 8.150 nan 0.000 0.444 416 V N 0.224 120.106 119.914 -0.054 0.000 2.255 416 V HA -0.304 3.816 4.120 0.000 0.000 0.247 416 V C 2.612 178.742 176.094 0.060 0.000 1.051 416 V CA 2.187 64.525 62.300 0.063 0.000 1.018 416 V CB -0.894 30.897 31.823 -0.054 0.000 0.641 416 V HN 0.578 nan 8.190 nan 0.000 0.445 417 L N -0.629 120.572 121.223 -0.037 0.000 2.042 417 L HA -0.239 4.101 4.340 0.000 0.000 0.210 417 L C 2.617 179.519 176.870 0.053 0.000 1.076 417 L CA 2.150 56.980 54.840 -0.017 0.000 0.749 417 L CB -0.919 41.123 42.059 -0.029 0.000 0.893 417 L HN 0.532 nan 8.230 nan 0.000 0.432 418 H N -0.205 118.826 119.070 -0.065 0.000 2.326 418 H HA -0.138 4.418 4.556 0.000 0.000 0.301 418 H C 2.333 177.660 175.328 -0.002 0.000 1.081 418 H CA 1.754 57.764 56.048 -0.064 0.000 1.334 418 H CB 0.348 30.018 29.762 -0.154 0.000 1.385 418 H HN 0.244 nan 8.280 nan 0.000 0.504 419 S N 0.439 116.062 115.700 -0.129 0.000 2.359 419 S HA -0.157 4.313 4.470 0.000 0.000 0.224 419 S C 1.992 176.548 174.600 -0.073 0.000 1.035 419 S CA 1.548 59.667 58.200 -0.135 0.000 1.018 419 S CB -0.591 62.624 63.200 0.026 0.000 0.876 419 S HN 0.302 nan 8.310 nan 0.000 0.448 420 F N 1.868 121.752 119.950 -0.111 0.000 2.134 420 F HA -0.120 4.407 4.527 0.000 0.000 0.299 420 F C 2.695 178.439 175.800 -0.094 0.000 1.097 420 F CA 1.208 59.162 58.000 -0.076 0.000 1.264 420 F CB -0.661 38.310 39.000 -0.048 0.000 1.001 420 F HN 0.220 nan 8.300 nan 0.000 0.479 421 Q N -0.214 119.635 119.800 0.082 0.000 2.124 421 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 421 Q C 2.208 178.170 176.000 -0.063 0.000 0.977 421 Q CA 1.549 57.354 55.803 0.003 0.000 0.850 421 Q CB -0.222 28.516 28.738 0.000 0.000 0.901 421 Q HN 0.359 nan 8.270 nan 0.000 0.429 422 K N 0.941 121.249 120.400 -0.155 0.000 2.025 422 K HA -0.149 4.171 4.320 0.000 0.000 0.207 422 K C 1.396 177.925 176.600 -0.118 0.000 1.049 422 K CA 1.201 57.381 56.287 -0.178 0.000 0.933 422 K CB 0.175 32.470 32.500 -0.341 0.000 0.714 422 K HN 0.161 nan 8.250 nan 0.000 0.438 423 Q N 0.798 120.522 119.800 -0.126 0.000 2.329 423 Q HA 0.073 4.413 4.340 0.000 0.000 0.208 423 Q C -0.586 175.363 176.000 -0.085 0.000 0.934 423 Q CA -0.154 55.583 55.803 -0.111 0.000 0.951 423 Q CB 0.165 28.811 28.738 -0.153 0.000 1.017 423 Q HN 0.297 nan 8.270 nan 0.000 0.490 424 N N -0.047 118.617 118.700 -0.061 0.000 2.710 424 N HA -0.157 4.583 4.740 0.000 0.000 0.249 424 N C -1.205 174.288 175.510 -0.030 0.000 1.059 424 N CA 0.620 53.645 53.050 -0.042 0.000 0.720 424 N CB -1.153 37.308 38.487 -0.043 0.000 0.983 424 N HN 0.063 nan 8.380 nan 0.000 0.544 425 V N 1.036 120.947 119.914 -0.004 0.000 2.370 425 V HA 0.192 4.312 4.120 0.000 0.000 0.283 425 V C 0.866 177.067 176.094 0.179 0.000 1.023 425 V CA -0.598 61.737 62.300 0.058 0.000 0.857 425 V CB 1.907 33.712 31.823 -0.030 0.000 0.985 425 V HN 0.136 nan 8.190 nan 0.000 0.443 426 T N 6.442 121.044 114.554 0.080 0.000 2.866 426 T HA 0.264 4.614 4.350 0.000 0.000 0.293 426 T C -0.266 174.474 174.700 0.067 0.000 1.005 426 T CA 1.001 63.072 62.100 -0.049 0.000 1.162 426 T CB -0.166 68.540 68.868 -0.270 0.000 0.968 426 T HN 0.474 nan 8.240 nan 0.000 0.530 427 I N 2.879 123.422 120.570 -0.045 0.000 3.004 427 I HA 0.678 4.848 4.170 0.000 0.000 0.305 427 I C -1.320 174.770 176.117 -0.044 0.000 1.312 427 I CA -1.039 60.215 61.300 -0.078 0.000 0.992 427 I CB 2.268 40.120 38.000 -0.247 0.000 1.282 427 I HN 0.719 nan 8.210 nan 0.000 0.449 428 M N 5.949 125.568 119.600 0.032 0.000 2.324 428 M HA 0.411 4.891 4.480 0.000 0.000 0.288 428 M C -1.805 174.536 176.300 0.068 0.000 1.097 428 M CA -0.606 54.749 55.300 0.091 0.000 0.928 428 M CB 1.589 34.336 32.600 0.246 0.000 1.648 428 M HN 0.701 nan 8.290 nan 0.000 0.460 429 D N 3.556 124.005 120.400 0.081 0.000 2.329 429 D HA 0.066 4.706 4.640 0.000 0.000 0.246 429 D C 0.685 177.092 176.300 0.178 0.000 1.111 429 D CA -0.175 53.912 54.000 0.145 0.000 0.941 429 D CB 0.646 41.540 40.800 0.157 0.000 1.169 429 D HN 0.854 nan 8.370 nan 0.000 0.441 430 H N 0.821 119.851 119.070 -0.067 0.000 2.421 430 H HA -0.162 4.394 4.556 0.000 0.000 0.298 430 H C 1.386 176.627 175.328 -0.146 0.000 1.087 430 H CA 1.353 57.318 56.048 -0.137 0.000 1.330 430 H CB -0.872 28.750 29.762 -0.233 0.000 1.388 430 H HN 0.546 nan 8.280 nan 0.000 0.526 431 H N 0.798 119.678 119.070 -0.317 0.000 2.293 431 H HA -0.050 4.506 4.556 0.000 0.000 0.300 431 H C 1.957 177.250 175.328 -0.058 0.000 1.082 431 H CA 2.070 57.983 56.048 -0.226 0.000 1.308 431 H CB -0.297 29.308 29.762 -0.262 0.000 1.375 431 H HN 0.411 nan 8.280 nan 0.000 0.495 432 T N 1.121 115.736 114.554 0.101 0.000 2.788 432 T HA -0.082 4.268 4.350 0.000 0.000 0.268 432 T C 2.307 177.071 174.700 0.107 0.000 1.044 432 T CA 1.024 63.180 62.100 0.094 0.000 1.139 432 T CB -0.345 68.575 68.868 0.087 0.000 0.867 432 T HN 0.427 nan 8.240 nan 0.000 0.454 433 A N 1.352 124.235 122.820 0.105 0.000 1.902 433 A HA -0.082 4.238 4.320 0.000 0.000 0.217 433 A C 2.629 180.292 177.584 0.131 0.000 1.181 433 A CA 1.875 53.984 52.037 0.121 0.000 0.623 433 A CB -0.865 18.193 19.000 0.097 0.000 0.818 433 A HN 0.432 nan 8.150 nan 0.000 0.443 434 S N -0.284 115.470 115.700 0.091 0.000 2.356 434 S HA -0.159 4.311 4.470 0.000 0.000 0.223 434 S C 1.875 176.577 174.600 0.169 0.000 1.032 434 S CA 1.450 59.720 58.200 0.116 0.000 1.005 434 S CB -0.353 62.878 63.200 0.052 0.000 0.867 434 S HN 0.676 nan 8.310 nan 0.000 0.449 435 E N 0.808 121.085 120.200 0.129 0.000 2.118 435 E HA -0.134 4.216 4.350 0.000 0.000 0.195 435 E C 2.255 178.932 176.600 0.128 0.000 0.992 435 E CA 1.134 57.605 56.400 0.117 0.000 0.804 435 E CB -0.236 29.517 29.700 0.089 0.000 0.741 435 E HN 0.410 nan 8.360 nan 0.000 0.458 436 S N 0.315 116.102 115.700 0.145 0.000 2.356 436 S HA -0.179 4.291 4.470 0.000 0.000 0.223 436 S C 1.764 176.476 174.600 0.187 0.000 1.032 436 S CA 0.970 59.260 58.200 0.150 0.000 1.005 436 S CB -0.276 63.020 63.200 0.159 0.000 0.867 436 S HN 0.315 nan 8.310 nan 0.000 0.449 437 F N 1.786 121.788 119.950 0.087 0.000 2.113 437 F HA 0.005 4.532 4.527 0.000 0.000 0.297 437 F C 2.185 178.066 175.800 0.135 0.000 1.103 437 F CA 1.509 59.578 58.000 0.115 0.000 1.248 437 F CB -0.350 38.698 39.000 0.080 0.000 0.999 437 F HN 0.172 nan 8.300 nan 0.000 0.475 438 M N 0.455 120.154 119.600 0.164 0.000 2.106 438 M HA -0.234 4.246 4.480 0.000 0.000 0.259 438 M C 2.214 178.489 176.300 -0.041 0.000 1.068 438 M CA 1.759 57.093 55.300 0.055 0.000 1.100 438 M CB -1.315 31.354 32.600 0.115 0.000 1.351 438 M HN 0.120 nan 8.290 nan 0.000 0.404 439 K N -0.379 120.024 120.400 0.005 0.000 2.057 439 K HA -0.208 4.112 4.320 0.000 0.000 0.207 439 K C 1.990 178.568 176.600 -0.038 0.000 1.049 439 K CA 1.952 58.239 56.287 -0.001 0.000 0.931 439 K CB -0.729 31.794 32.500 0.038 0.000 0.714 439 K HN 0.425 nan 8.250 nan 0.000 0.440 440 H N -0.091 118.883 119.070 -0.160 0.000 2.321 440 H HA -0.057 4.499 4.556 0.000 0.000 0.300 440 H C 2.034 177.188 175.328 -0.289 0.000 1.087 440 H CA 2.511 58.432 56.048 -0.211 0.000 1.319 440 H CB -0.235 29.365 29.762 -0.270 0.000 1.379 440 H HN 0.289 nan 8.280 nan 0.000 0.501 441 M N -0.074 119.172 119.600 -0.591 0.000 2.108 441 M HA -0.254 4.226 4.480 0.000 0.000 0.261 441 M C 2.198 178.399 176.300 -0.165 0.000 1.066 441 M CA 2.088 57.100 55.300 -0.481 0.000 1.107 441 M CB -0.035 32.334 32.600 -0.385 0.000 1.356 441 M HN 0.424 nan 8.290 nan 0.000 0.406 442 Q N 0.139 119.862 119.800 -0.128 0.000 2.084 442 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 442 Q C 1.682 177.650 176.000 -0.053 0.000 0.978 442 Q CA 1.878 57.651 55.803 -0.049 0.000 0.844 442 Q CB -0.175 28.531 28.738 -0.054 0.000 0.898 442 Q HN 0.565 nan 8.270 nan 0.000 0.426 443 N N 0.260 118.888 118.700 -0.119 0.000 2.166 443 N HA -0.153 4.588 4.740 0.000 0.000 0.186 443 N C 1.442 176.860 175.510 -0.153 0.000 1.019 443 N CA 0.983 53.971 53.050 -0.103 0.000 0.856 443 N CB -0.094 38.349 38.487 -0.074 0.000 0.993 443 N HN 0.253 nan 8.380 nan 0.000 0.426 444 E N 0.019 120.039 120.200 -0.300 0.000 2.106 444 E HA -0.100 4.250 4.350 0.000 0.000 0.192 444 E C 1.722 178.145 176.600 -0.295 0.000 0.984 444 E CA 0.696 56.876 56.400 -0.367 0.000 0.806 444 E CB -0.355 28.998 29.700 -0.578 0.000 0.750 444 E HN 0.504 nan 8.360 nan 0.000 0.458 445 Y N 0.652 120.852 120.300 -0.166 0.000 2.352 445 Y HA -0.066 4.484 4.550 0.000 0.000 0.292 445 Y C 2.584 178.440 175.900 -0.072 0.000 1.136 445 Y CA 1.078 59.118 58.100 -0.099 0.000 1.227 445 Y CB 0.030 38.432 38.460 -0.097 0.000 0.991 445 Y HN -0.074 nan 8.280 nan 0.000 0.545 446 R N -0.680 119.840 120.500 0.034 0.000 2.127 446 R HA 0.014 4.354 4.340 0.000 0.000 0.217 446 R C 2.249 178.540 176.300 -0.015 0.000 1.074 446 R CA 0.816 56.924 56.100 0.013 0.000 0.991 446 R CB -0.122 30.181 30.300 0.005 0.000 0.895 446 R HN 0.278 nan 8.270 nan 0.000 0.450 447 A N 1.320 124.110 122.820 -0.050 0.000 1.874 447 A HA -0.108 4.212 4.320 0.000 0.000 0.214 447 A C 1.602 179.149 177.584 -0.061 0.000 1.189 447 A CA 1.274 53.281 52.037 -0.050 0.000 0.615 447 A CB -0.013 18.950 19.000 -0.062 0.000 0.830 447 A HN 0.417 nan 8.150 nan 0.000 0.443 448 R N -2.406 118.029 120.500 -0.110 0.000 2.563 448 R HA 0.392 4.733 4.340 0.000 0.000 0.443 448 R C 0.591 176.820 176.300 -0.118 0.000 0.956 448 R CA 0.316 56.356 56.100 -0.100 0.000 1.141 448 R CB -0.730 29.502 30.300 -0.113 0.000 1.553 448 R HN 0.874 nan 8.270 nan 0.000 0.577 449 G N 0.124 108.848 108.800 -0.126 0.000 2.350 449 G HA2 0.047 4.007 3.960 0.000 0.000 0.298 449 G HA3 0.047 4.007 3.960 0.000 0.000 0.298 449 G C 0.257 174.972 174.900 -0.308 0.000 1.037 449 G CA 0.262 45.301 45.100 -0.103 0.000 1.074 449 G HN 1.021 nan 8.290 nan 0.000 0.511 450 G N -2.328 105.963 108.800 -0.848 0.000 2.352 450 G HA2 0.534 4.494 3.960 0.000 0.000 0.305 450 G HA3 0.534 4.494 3.960 0.000 0.000 0.305 450 G C -0.694 173.742 174.900 -0.772 0.000 1.537 450 G CA 0.223 44.706 45.100 -1.030 0.000 0.959 450 G HN 2.037 nan 8.290 nan 0.000 0.668 451 C N 2.969 121.975 119.300 -0.490 0.000 2.887 451 C HA 0.686 5.146 4.460 0.000 0.000 0.379 451 C C -2.490 172.419 174.990 -0.134 0.000 1.064 451 C CA -1.184 57.684 59.018 -0.249 0.000 1.282 451 C CB 1.008 28.622 27.740 -0.209 0.000 1.749 451 C HN 0.738 nan 8.230 nan 0.000 0.489 452 P HA 0.407 nan 4.420 nan 0.000 0.267 452 P C -0.628 176.572 177.300 -0.167 0.000 1.205 452 P CA 0.589 63.293 63.100 -0.660 0.000 0.765 452 P CB 1.125 32.279 31.700 -0.910 0.000 0.828 453 A N 2.347 125.140 122.820 -0.046 0.000 2.517 453 A HA 0.393 4.713 4.320 0.000 0.000 0.297 453 A C -1.161 176.481 177.584 0.096 0.000 1.050 453 A CA -0.545 51.549 52.037 0.095 0.000 0.694 453 A CB 1.267 20.428 19.000 0.269 0.000 1.277 453 A HN 0.447 nan 8.150 nan 0.000 0.400 454 D N 2.081 122.525 120.400 0.073 0.000 2.467 454 D HA 0.147 4.787 4.640 0.000 0.000 0.220 454 D C 0.860 177.287 176.300 0.212 0.000 1.103 454 D CA -0.506 53.573 54.000 0.131 0.000 0.886 454 D CB 0.308 41.136 40.800 0.047 0.000 1.025 454 D HN 0.603 nan 8.370 nan 0.000 0.514 455 W N 4.390 125.722 121.300 0.053 0.000 2.304 455 W HA -0.253 4.407 4.660 0.000 0.000 0.315 455 W C 1.728 178.276 176.519 0.050 0.000 1.233 455 W CA 1.345 58.706 57.345 0.026 0.000 1.261 455 W CB -0.110 29.343 29.460 -0.012 0.000 1.150 455 W HN 0.475 nan 8.180 nan 0.000 0.494 456 I N -0.981 119.896 120.570 0.511 0.000 2.530 456 I HA -0.297 3.873 4.170 0.000 0.000 0.257 456 I C 1.623 177.858 176.117 0.197 0.000 1.179 456 I CA 1.322 62.863 61.300 0.402 0.000 1.440 456 I CB -0.559 37.691 38.000 0.417 0.000 1.087 456 I HN 0.138 nan 8.210 nan 0.000 0.440 457 W N -0.161 121.119 121.300 -0.033 0.000 2.735 457 W HA 0.174 4.834 4.660 0.000 0.000 0.264 457 W C 2.134 178.541 176.519 -0.186 0.000 1.233 457 W CA 0.047 57.343 57.345 -0.082 0.000 1.408 457 W CB -0.365 29.070 29.460 -0.041 0.000 1.038 457 W HN -0.099 nan 8.180 nan 0.000 0.603 458 L N 0.076 121.263 121.223 -0.059 0.000 2.376 458 L HA -0.003 4.337 4.340 0.000 0.000 0.219 458 L C 0.447 177.102 176.870 -0.357 0.000 1.133 458 L CA 0.397 55.068 54.840 -0.281 0.000 0.816 458 L CB -0.723 41.081 42.059 -0.425 0.000 0.933 458 L HN -0.374 nan 8.230 nan 0.000 0.449 459 V N 1.212 120.853 119.914 -0.455 0.000 2.385 459 V HA 0.212 4.332 4.120 0.000 0.000 0.269 459 V C -1.824 174.094 176.094 -0.294 0.000 1.043 459 V CA -1.596 60.414 62.300 -0.484 0.000 0.906 459 V CB 0.744 32.019 31.823 -0.914 0.000 0.995 459 V HN 0.029 nan 8.190 nan 0.000 0.467 460 P HA 0.008 nan 4.420 nan 0.000 0.268 460 P C -1.789 175.415 177.300 -0.160 0.000 1.189 460 P CA -0.640 62.366 63.100 -0.157 0.000 0.771 460 P CB 0.072 31.735 31.700 -0.062 0.000 0.822 461 P HA -0.037 nan 4.420 nan 0.000 0.237 461 P C -0.162 177.060 177.300 -0.130 0.000 1.178 461 P CA 0.942 63.945 63.100 -0.163 0.000 0.766 461 P CB 0.191 31.778 31.700 -0.189 0.000 0.876 462 V N -5.995 113.840 119.914 -0.132 0.000 3.049 462 V HA 0.549 4.670 4.120 0.000 0.000 0.309 462 V C 0.257 176.343 176.094 -0.012 0.000 1.148 462 V CA -1.084 61.168 62.300 -0.079 0.000 0.990 462 V CB 1.291 33.055 31.823 -0.097 0.000 1.039 462 V HN -0.114 nan 8.190 nan 0.000 0.430 463 S N 1.178 116.879 115.700 0.002 0.000 3.631 463 S HA -0.177 4.293 4.470 0.000 0.000 0.366 463 S C 1.517 176.074 174.600 -0.072 0.000 0.993 463 S CA 0.984 59.184 58.200 -0.000 0.000 1.167 463 S CB -1.473 61.776 63.200 0.081 0.000 0.909 463 S HN 1.954 nan 8.310 nan 0.000 0.478 464 G N 2.525 111.261 108.800 -0.107 0.000 2.679 464 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 464 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 464 G C 1.521 176.186 174.900 -0.391 0.000 1.267 464 G CA 1.510 46.529 45.100 -0.136 0.000 0.799 464 G HN 1.254 nan 8.290 nan 0.000 0.606 465 S N 0.345 115.489 115.700 -0.926 0.000 2.469 465 S HA 0.002 4.472 4.470 0.000 0.000 0.238 465 S C 2.097 176.600 174.600 -0.162 0.000 0.998 465 S CA 0.882 58.434 58.200 -1.080 0.000 0.957 465 S CB -0.136 62.430 63.200 -1.056 0.000 0.764 465 S HN 0.198 nan 8.310 nan 0.000 0.514 466 I N 2.973 123.482 120.570 -0.101 0.000 3.001 466 I HA 0.026 4.196 4.170 0.000 0.000 0.268 466 I C 1.327 177.507 176.117 0.105 0.000 1.267 466 I CA 0.640 61.966 61.300 0.043 0.000 1.472 466 I CB -2.160 35.888 38.000 0.079 0.000 1.089 466 I HN 0.502 nan 8.210 nan 0.000 0.468 467 T N -1.136 113.454 114.554 0.060 0.000 2.928 467 T HA 0.349 4.699 4.350 0.000 0.000 0.284 467 T C -1.410 173.417 174.700 0.212 0.000 1.008 467 T CA -1.738 60.415 62.100 0.088 0.000 1.057 467 T CB 2.313 71.169 68.868 -0.020 0.000 1.018 467 T HN -0.100 nan 8.240 nan 0.000 0.493 468 P HA -0.081 nan 4.420 nan 0.000 0.217 468 P C 1.909 179.385 177.300 0.294 0.000 1.151 468 P CA 1.120 64.392 63.100 0.286 0.000 0.828 468 P CB -0.374 31.441 31.700 0.192 0.000 0.788 469 V N -3.090 116.938 119.914 0.190 0.000 2.568 469 V HA -0.234 3.886 4.120 0.000 0.000 0.253 469 V C 2.347 178.499 176.094 0.097 0.000 1.072 469 V CA 1.559 63.941 62.300 0.137 0.000 1.084 469 V CB -2.341 29.484 31.823 0.004 0.000 0.676 469 V HN -0.112 nan 8.190 nan 0.000 0.469 470 F N 1.747 121.636 119.950 -0.100 0.000 2.216 470 F HA -0.123 4.404 4.527 0.000 0.000 0.300 470 F C 2.321 178.185 175.800 0.107 0.000 1.085 470 F CA 2.089 60.026 58.000 -0.106 0.000 1.326 470 F CB -0.282 38.547 39.000 -0.284 0.000 1.027 470 F HN 0.312 nan 8.300 nan 0.000 0.497 471 H N -0.995 118.397 119.070 0.538 0.000 2.529 471 H HA 0.148 4.704 4.556 0.000 0.000 0.277 471 H C 0.193 175.755 175.328 0.390 0.000 1.004 471 H CA 0.085 56.411 56.048 0.463 0.000 1.167 471 H CB -0.073 29.942 29.762 0.421 0.000 1.445 471 H HN 0.236 nan 8.280 nan 0.000 0.554 472 Q N 2.001 122.051 119.800 0.416 0.000 2.314 472 Q HA 0.156 4.496 4.340 0.000 0.000 0.259 472 Q C -0.525 175.674 176.000 0.332 0.000 0.951 472 Q CA -0.395 55.601 55.803 0.321 0.000 0.909 472 Q CB 0.776 29.673 28.738 0.265 0.000 1.236 472 Q HN 0.230 nan 8.270 nan 0.000 0.444 473 E N 3.615 123.962 120.200 0.245 0.000 2.373 473 E HA 0.266 4.616 4.350 0.000 0.000 0.267 473 E C -0.485 176.221 176.600 0.176 0.000 1.032 473 E CA 0.281 56.788 56.400 0.179 0.000 0.889 473 E CB 0.825 30.617 29.700 0.152 0.000 0.984 473 E HN 0.606 nan 8.360 nan 0.000 0.425 474 M N 1.974 121.684 119.600 0.184 0.000 2.593 474 M HA 0.362 4.842 4.480 0.000 0.000 0.290 474 M C -1.460 174.949 176.300 0.182 0.000 1.244 474 M CA -1.074 54.357 55.300 0.219 0.000 0.857 474 M CB 1.608 34.386 32.600 0.296 0.000 1.738 474 M HN 0.177 nan 8.290 nan 0.000 0.461 475 L N 2.233 123.590 121.223 0.224 0.000 2.325 475 L HA 0.461 4.801 4.340 0.000 0.000 0.281 475 L C -0.623 176.383 176.870 0.227 0.000 1.004 475 L CA -0.278 54.713 54.840 0.252 0.000 0.823 475 L CB 1.226 43.492 42.059 0.345 0.000 1.236 475 L HN 0.541 nan 8.230 nan 0.000 0.415 476 N N 3.891 122.700 118.700 0.182 0.000 2.439 476 N HA 0.447 5.187 4.740 0.000 0.000 0.249 476 N C -1.461 174.139 175.510 0.149 0.000 1.003 476 N CA -0.139 52.957 53.050 0.076 0.000 0.942 476 N CB 0.345 38.877 38.487 0.075 0.000 1.115 476 N HN 0.394 nan 8.380 nan 0.000 0.505 477 Y N 0.057 120.372 120.300 0.025 0.000 2.597 477 Y HA 0.620 5.170 4.550 0.000 0.000 0.340 477 Y C -1.045 174.804 175.900 -0.084 0.000 1.097 477 Y CA -1.388 56.702 58.100 -0.018 0.000 1.037 477 Y CB 0.594 39.062 38.460 0.013 0.000 1.305 477 Y HN -0.026 nan 8.280 nan 0.000 0.463 478 V N 4.327 124.211 119.914 -0.051 0.000 2.364 478 V HA 0.338 4.458 4.120 0.000 0.000 0.272 478 V C 0.236 176.189 176.094 -0.235 0.000 1.036 478 V CA -0.402 61.645 62.300 -0.423 0.000 0.880 478 V CB 0.345 31.740 31.823 -0.713 0.000 0.991 478 V HN 0.760 nan 8.190 nan 0.000 0.460 479 L N 2.964 124.090 121.223 -0.163 0.000 2.874 479 L HA 0.738 5.078 4.340 0.000 0.000 0.229 479 L C 0.370 177.222 176.870 -0.031 0.000 1.200 479 L CA -0.433 54.400 54.840 -0.013 0.000 0.976 479 L CB 1.395 43.491 42.059 0.062 0.000 1.887 479 L HN 0.638 nan 8.230 nan 0.000 0.543 480 S N -0.844 114.885 115.700 0.049 0.000 2.562 480 S HA 0.487 4.957 4.470 0.000 0.000 0.274 480 S C -2.740 171.933 174.600 0.121 0.000 1.160 480 S CA -1.004 57.245 58.200 0.082 0.000 0.933 480 S CB 1.844 65.082 63.200 0.063 0.000 1.100 480 S HN 0.129 nan 8.310 nan 0.000 0.468 481 P HA 0.428 nan 4.420 nan 0.000 0.269 481 P C -1.258 176.034 177.300 -0.013 0.000 1.217 481 P CA -0.044 63.068 63.100 0.021 0.000 0.783 481 P CB 0.215 31.881 31.700 -0.057 0.000 0.898 482 F N 0.622 120.394 119.950 -0.297 0.000 2.668 482 F HA 0.454 4.981 4.527 0.000 0.000 0.309 482 F C -1.628 173.871 175.800 -0.501 0.000 1.117 482 F CA -0.802 56.932 58.000 -0.444 0.000 0.951 482 F CB 1.218 39.920 39.000 -0.498 0.000 1.323 482 F HN 0.155 nan 8.300 nan 0.000 0.451 483 Y N 4.075 123.843 120.300 -0.886 0.000 2.417 483 Y HA 0.431 4.981 4.550 0.000 0.000 0.336 483 Y C -0.916 174.614 175.900 -0.618 0.000 0.961 483 Y CA -0.781 57.004 58.100 -0.526 0.000 1.215 483 Y CB 0.278 38.446 38.460 -0.486 0.000 1.120 483 Y HN 0.377 nan 8.280 nan 0.000 0.499 484 Y N 1.160 121.484 120.300 0.040 0.000 2.432 484 Y HA 0.367 4.917 4.550 0.000 0.000 0.322 484 Y C -0.197 175.706 175.900 0.004 0.000 1.246 484 Y CA -0.864 57.273 58.100 0.062 0.000 1.268 484 Y CB 0.772 39.332 38.460 0.166 0.000 1.276 484 Y HN 0.393 nan 8.280 nan 0.000 0.499 485 Y N 0.517 120.976 120.300 0.265 0.000 2.326 485 Y HA 0.335 4.885 4.550 0.000 0.000 0.324 485 Y C 0.098 176.051 175.900 0.088 0.000 1.291 485 Y CA -0.992 57.178 58.100 0.117 0.000 1.348 485 Y CB 0.629 39.132 38.460 0.071 0.000 1.294 485 Y HN 0.430 nan 8.280 nan 0.000 0.525 486 Q N 0.687 120.596 119.800 0.181 0.000 2.496 486 Q HA 0.493 4.833 4.340 0.000 0.000 0.286 486 Q C -1.244 174.710 176.000 -0.076 0.000 1.103 486 Q CA -1.199 54.622 55.803 0.030 0.000 0.813 486 Q CB 2.563 31.287 28.738 -0.023 0.000 1.444 486 Q HN 0.371 nan 8.270 nan 0.000 0.443 487 I N 1.806 122.292 120.570 -0.141 0.000 2.474 487 I HA 0.080 4.250 4.170 0.000 0.000 0.287 487 I C 0.096 175.968 176.117 -0.410 0.000 1.048 487 I CA -0.278 60.887 61.300 -0.225 0.000 1.383 487 I CB 0.678 38.563 38.000 -0.191 0.000 1.412 487 I HN 0.579 nan 8.210 nan 0.000 0.531 488 E N 8.536 128.391 120.200 -0.574 0.000 2.729 488 E HA -0.058 4.293 4.350 0.000 0.000 0.246 488 E C -1.350 174.532 176.600 -1.197 0.000 0.984 488 E CA -0.770 54.966 56.400 -1.107 0.000 0.951 488 E CB -0.008 28.841 29.700 -1.419 0.000 0.914 488 E HN 0.370 nan 8.360 nan 0.000 0.509 489 P HA -0.221 nan 4.420 nan 0.000 0.216 489 P C 0.867 177.588 177.300 -0.964 0.000 1.154 489 P CA 1.573 64.016 63.100 -1.095 0.000 0.865 489 P CB -0.208 30.547 31.700 -1.575 0.000 0.789 490 W N 0.861 121.646 121.300 -0.858 0.000 2.747 490 W HA 0.075 4.735 4.660 0.000 0.000 0.244 490 W C 1.547 178.044 176.519 -0.038 0.000 1.270 490 W CA 0.416 57.577 57.345 -0.307 0.000 1.333 490 W CB -1.372 28.094 29.460 0.010 0.000 1.139 490 W HN -0.025 nan 8.180 nan 0.000 0.662 491 K N 0.202 120.436 120.400 -0.277 0.000 2.276 491 K HA 0.069 4.389 4.320 0.000 0.000 0.198 491 K C 0.969 177.530 176.600 -0.065 0.000 1.052 491 K CA 1.294 57.516 56.287 -0.108 0.000 0.984 491 K CB 0.080 32.447 32.500 -0.223 0.000 0.836 491 K HN 0.151 nan 8.250 nan 0.000 0.490 492 T N -1.397 113.079 114.554 -0.130 0.000 3.516 492 T HA 0.190 4.540 4.350 0.000 0.000 0.245 492 T C -0.992 173.687 174.700 -0.036 0.000 1.077 492 T CA -0.714 61.340 62.100 -0.078 0.000 1.222 492 T CB -0.305 68.496 68.868 -0.111 0.000 1.045 492 T HN 0.108 nan 8.240 nan 0.000 0.585 493 H N 1.868 120.864 119.070 -0.123 0.000 2.906 493 H HA 0.521 5.078 4.556 0.000 0.000 0.324 493 H C -0.101 175.133 175.328 -0.157 0.000 0.973 493 H CA -1.130 54.815 56.048 -0.172 0.000 1.321 493 H CB 0.767 30.385 29.762 -0.240 0.000 1.535 493 H HN 0.532 nan 8.280 nan 0.000 0.518 494 I N 2.238 122.535 120.570 -0.456 0.000 2.329 494 I HA 0.181 4.351 4.170 0.000 0.000 0.295 494 I C -0.477 175.380 176.117 -0.434 0.000 1.109 494 I CA -0.632 60.505 61.300 -0.271 0.000 1.297 494 I CB -0.138 37.769 38.000 -0.156 0.000 1.433 494 I HN 0.457 nan 8.210 nan 0.000 0.509 495 W N 4.135 125.333 121.300 -0.170 0.000 2.295 495 W HA 0.200 4.860 4.660 0.000 0.000 0.335 495 W C 1.802 178.296 176.519 -0.043 0.000 1.351 495 W CA 0.734 58.065 57.345 -0.024 0.000 1.273 495 W CB 0.437 29.971 29.460 0.123 0.000 1.214 495 W HN 0.742 nan 8.180 nan 0.000 0.563 496 Q N 2.349 122.269 119.800 0.200 0.000 2.226 496 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 496 Q C 1.048 177.126 176.000 0.130 0.000 0.975 496 Q CA 1.728 57.600 55.803 0.114 0.000 0.866 496 Q CB -1.634 27.161 28.738 0.096 0.000 0.915 496 Q HN 0.708 nan 8.270 nan 0.000 0.440 497 N N 0.000 118.813 118.700 0.189 0.000 1.763 497 N HA 0.000 4.740 4.740 0.000 0.000 0.220 497 N CA 0.000 53.118 53.050 0.113 0.000 0.885 497 N CB 0.000 38.538 38.487 0.084 0.000 1.341 497 N HN 0.000 nan 8.380 nan 0.000 0.667