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 1sy3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLN LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 c N 1.615 120.203 118.600 -0.020 0.000 2.466 2 c HA 0.742 5.312 4.570 0.001 0.000 0.379 2 c C 1.825 175.944 174.090 0.047 0.000 1.251 2 c CA 0.526 56.863 56.329 0.013 0.000 2.263 2 c CB 0.804 43.332 42.510 0.031 0.000 2.511 2 c HN 1.139 nan 8.230 nan 0.000 0.573 3 T N -2.208 112.380 114.554 0.056 0.000 3.041 3 T HA 0.187 4.537 4.350 0.001 0.000 0.276 3 T C 0.045 174.768 174.700 0.040 0.000 0.948 3 T CA -0.059 62.069 62.100 0.047 0.000 0.885 3 T CB 0.109 69.002 68.868 0.041 0.000 1.175 3 T HN 0.535 nan 8.240 nan 0.000 0.529 4 K N 2.858 123.278 120.400 0.033 0.000 2.244 4 K HA 0.453 4.774 4.320 0.001 0.000 0.260 4 K C -1.073 175.442 176.600 -0.141 0.000 0.951 4 K CA -0.613 55.649 56.287 -0.041 0.000 0.826 4 K CB 1.621 34.097 32.500 -0.039 0.000 1.108 4 K HN 0.085 nan 8.250 nan 0.000 0.433 5 N N 2.011 120.648 118.700 -0.104 0.000 2.602 5 N HA 0.135 4.876 4.740 0.001 0.000 0.238 5 N C -0.924 174.490 175.510 -0.160 0.000 1.084 5 N CA -0.229 52.751 53.050 -0.117 0.000 0.952 5 N CB 0.373 38.828 38.487 -0.054 0.000 1.244 5 N HN 0.597 nan 8.380 nan 0.000 0.512 6 A N 3.942 126.581 122.820 -0.302 0.000 2.477 6 A HA 0.298 4.618 4.320 0.001 0.000 0.246 6 A C 0.249 177.758 177.584 -0.126 0.000 1.078 6 A CA -0.243 51.653 52.037 -0.235 0.000 0.770 6 A CB 0.103 18.878 19.000 -0.376 0.000 1.011 6 A HN 0.594 nan 8.150 nan 0.000 0.494 7 I N 2.051 122.578 120.570 -0.071 0.000 2.342 7 I HA 0.351 4.522 4.170 0.001 0.000 0.291 7 I C 1.026 177.103 176.117 -0.067 0.000 1.010 7 I CA -0.241 61.025 61.300 -0.057 0.000 1.308 7 I CB 0.488 38.471 38.000 -0.029 0.000 1.400 7 I HN 0.734 nan 8.210 nan 0.000 0.488 8 A N 6.275 129.038 122.820 -0.094 0.000 2.386 8 A HA 0.143 4.464 4.320 0.001 0.000 0.248 8 A C 0.482 178.024 177.584 -0.069 0.000 1.082 8 A CA -0.318 51.636 52.037 -0.138 0.000 0.789 8 A CB 0.181 19.073 19.000 -0.181 0.000 1.025 8 A HN 0.787 nan 8.150 nan 0.000 0.490 9 Q N 0.753 120.507 119.800 -0.078 0.000 2.286 9 Q HA 0.065 4.406 4.340 0.001 0.000 0.290 9 Q C -0.362 175.684 176.000 0.078 0.000 1.049 9 Q CA 0.365 56.186 55.803 0.029 0.000 0.923 9 Q CB 0.224 28.993 28.738 0.052 0.000 1.183 9 Q HN 0.713 nan 8.270 nan 0.000 0.383 10 T N 3.396 117.997 114.554 0.078 0.000 2.902 10 T HA 0.228 4.578 4.350 0.001 0.000 0.301 10 T C 0.844 175.605 174.700 0.103 0.000 1.012 10 T CA 0.784 62.931 62.100 0.079 0.000 1.151 10 T CB 0.349 69.254 68.868 0.062 0.000 0.946 10 T HN 0.939 nan 8.240 nan 0.000 0.542 11 G N 3.040 111.904 108.800 0.107 0.000 2.198 11 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 11 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 11 G C 0.076 175.057 174.900 0.134 0.000 1.025 11 G CA -0.229 44.931 45.100 0.100 0.000 0.769 11 G HN 0.786 nan 8.290 nan 0.000 0.507 12 F N 1.251 121.214 119.950 0.023 0.000 2.623 12 F HA 0.305 4.833 4.527 0.001 0.000 0.386 12 F C 0.522 176.365 175.800 0.072 0.000 1.068 12 F CA -0.619 57.398 58.000 0.028 0.000 1.265 12 F CB 0.569 39.590 39.000 0.035 0.000 1.026 12 F HN 0.134 nan 8.300 nan 0.000 0.568 13 N N 6.292 124.651 118.700 -0.568 0.000 2.678 13 N HA 0.057 4.798 4.740 0.001 0.000 0.231 13 N C 0.793 175.844 175.510 -0.765 0.000 1.038 13 N CA -0.226 52.546 53.050 -0.462 0.000 0.932 13 N CB 0.615 38.987 38.487 -0.191 0.000 1.176 13 N HN 0.829 nan 8.380 nan 0.000 0.511 14 K N 1.881 121.901 120.400 -0.633 0.000 2.057 14 K HA -0.088 4.232 4.320 0.001 0.000 0.206 14 K C 0.264 176.941 176.600 0.130 0.000 1.050 14 K CA 1.077 57.218 56.287 -0.243 0.000 0.935 14 K CB 0.135 32.740 32.500 0.175 0.000 0.715 14 K HN 0.134 nan 8.250 nan 0.000 0.439 15 D N 1.317 121.748 120.400 0.051 0.000 2.178 15 D HA -0.075 4.566 4.640 0.001 0.000 0.202 15 D C 1.738 178.095 176.300 0.094 0.000 0.974 15 D CA 1.097 55.157 54.000 0.100 0.000 0.841 15 D CB 0.030 40.858 40.800 0.045 0.000 0.953 15 D HN 0.310 nan 8.370 nan 0.000 0.478 16 K N -0.500 119.924 120.400 0.039 0.000 2.057 16 K HA -0.144 4.176 4.320 0.001 0.000 0.206 16 K C 2.130 178.798 176.600 0.113 0.000 1.050 16 K CA 0.655 56.970 56.287 0.048 0.000 0.935 16 K CB -0.194 32.322 32.500 0.027 0.000 0.715 16 K HN 0.193 nan 8.250 nan 0.000 0.439 17 Y N 0.325 120.657 120.300 0.053 0.000 2.163 17 Y HA -0.123 4.428 4.550 0.002 0.000 0.288 17 Y C 0.686 176.616 175.900 0.049 0.000 1.136 17 Y CA 1.291 59.481 58.100 0.150 0.000 1.147 17 Y CB 0.118 38.649 38.460 0.119 0.000 0.987 17 Y HN -0.138 nan 8.280 nan 0.000 0.509 18 F N 2.021 122.151 119.950 0.300 0.000 2.752 18 F HA 0.159 4.687 4.527 0.000 0.000 0.332 18 F C 0.840 176.672 175.800 0.053 0.000 1.188 18 F CA -0.446 57.656 58.000 0.171 0.000 1.296 18 F CB -0.563 38.544 39.000 0.178 0.000 1.526 18 F HN 0.230 nan 8.300 nan 0.000 0.576 19 N N -0.115 118.637 118.700 0.088 0.000 2.280 19 N HA 0.156 4.896 4.740 0.001 0.000 0.192 19 N C 1.494 176.995 175.510 -0.015 0.000 1.109 19 N CA 0.665 53.727 53.050 0.021 0.000 0.855 19 N CB 0.441 38.904 38.487 -0.039 0.000 0.974 19 N HN 0.448 nan 8.380 nan 0.000 0.482 20 G N -0.367 108.429 108.800 -0.008 0.000 2.175 20 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 20 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 20 G C -0.334 174.509 174.900 -0.095 0.000 0.982 20 G CA 0.285 45.369 45.100 -0.028 0.000 0.641 20 G HN 0.608 nan 8.290 nan 0.000 0.527 21 D N -0.388 119.902 120.400 -0.183 0.000 2.466 21 D HA 0.603 5.244 4.640 0.001 0.000 0.262 21 D C 0.650 176.735 176.300 -0.358 0.000 1.177 21 D CA -0.330 53.505 54.000 -0.275 0.000 1.035 21 D CB 1.512 42.104 40.800 -0.347 0.000 1.105 21 D HN 0.196 nan 8.370 nan 0.000 0.551 22 V N 1.219 120.879 119.914 -0.422 0.000 2.539 22 V HA 0.358 4.478 4.120 0.001 0.000 0.292 22 V C -0.598 175.085 176.094 -0.684 0.000 1.045 22 V CA -0.459 61.552 62.300 -0.482 0.000 0.945 22 V CB 1.175 32.700 31.823 -0.497 0.000 0.993 22 V HN 0.464 nan 8.190 nan 0.000 0.464 23 W N 3.032 124.036 121.300 -0.494 0.000 2.587 23 W HA 0.635 5.296 4.660 0.002 0.000 0.324 23 W C -0.946 175.260 176.519 -0.521 0.000 1.040 23 W CA -0.527 56.578 57.345 -0.399 0.000 1.222 23 W CB 1.385 30.722 29.460 -0.205 0.000 1.381 23 W HN 0.444 nan 8.180 nan 0.000 0.483 24 Y N 1.751 122.134 120.300 0.138 0.000 2.342 24 Y HA 0.456 5.007 4.550 0.001 0.000 0.334 24 Y C 0.327 176.282 175.900 0.091 0.000 1.067 24 Y CA -1.276 56.801 58.100 -0.039 0.000 1.128 24 Y CB 0.825 39.191 38.460 -0.157 0.000 1.200 24 Y HN -0.028 nan 8.280 nan 0.000 0.464 25 V N 3.069 123.111 119.914 0.213 0.000 2.439 25 V HA 0.033 4.154 4.120 0.001 0.000 0.271 25 V C 0.883 177.145 176.094 0.280 0.000 1.040 25 V CA 0.569 63.011 62.300 0.238 0.000 1.002 25 V CB 0.625 32.568 31.823 0.200 0.000 1.000 25 V HN 1.086 nan 8.190 nan 0.000 0.477 26 T N 0.375 115.098 114.554 0.280 0.000 3.040 26 T HA 0.207 4.557 4.350 0.001 0.000 0.252 26 T C 0.176 175.044 174.700 0.279 0.000 1.064 26 T CA 0.136 62.393 62.100 0.261 0.000 1.110 26 T CB 0.162 69.163 68.868 0.223 0.000 0.921 26 T HN 0.642 nan 8.240 nan 0.000 0.480 27 D N -0.076 120.526 120.400 0.335 0.000 2.736 27 D HA 0.553 5.193 4.640 0.001 0.000 0.223 27 D C -1.612 174.980 176.300 0.486 0.000 1.231 27 D CA -0.846 53.346 54.000 0.321 0.000 0.818 27 D CB 1.627 42.622 40.800 0.325 0.000 1.587 27 D HN 0.472 nan 8.370 nan 0.000 0.463 28 Y N -0.231 120.242 120.300 0.288 0.000 2.588 28 Y HA 0.821 5.372 4.550 0.001 0.000 0.343 28 Y C -2.032 173.713 175.900 -0.259 0.000 1.065 28 Y CA -1.505 56.665 58.100 0.117 0.000 1.038 28 Y CB 1.248 39.729 38.460 0.034 0.000 1.297 28 Y HN 0.380 nan 8.280 nan 0.000 0.467 29 L N 3.366 124.384 121.223 -0.342 0.000 2.482 29 L HA 0.509 4.849 4.340 0.001 0.000 0.269 29 L C -1.735 175.055 176.870 -0.133 0.000 0.967 29 L CA -0.416 54.102 54.840 -0.537 0.000 0.851 29 L CB 1.603 42.896 42.059 -1.278 0.000 1.242 29 L HN 0.856 nan 8.230 nan 0.000 0.404 30 N N 4.722 123.391 118.700 -0.052 0.000 2.419 30 N HA 0.327 5.067 4.740 0.001 0.000 0.277 30 N C 0.702 176.189 175.510 -0.038 0.000 1.006 30 N CA -0.344 52.681 53.050 -0.041 0.000 0.923 30 N CB 1.690 40.152 38.487 -0.042 0.000 1.140 30 N HN 0.801 nan 8.380 nan 0.000 0.488 31 L N 1.795 123.010 121.223 -0.013 0.000 2.291 31 L HA 0.026 4.367 4.340 0.001 0.000 0.214 31 L C 0.238 177.099 176.870 -0.015 0.000 1.120 31 L CA 0.944 55.788 54.840 0.008 0.000 0.799 31 L CB -0.012 42.081 42.059 0.057 0.000 0.925 31 L HN 0.443 nan 8.230 nan 0.000 0.446 32 E N 1.155 121.336 120.200 -0.033 0.000 2.042 32 E HA 0.109 4.460 4.350 0.001 0.000 0.260 32 E C -1.603 174.973 176.600 -0.041 0.000 0.975 32 E CA -1.695 54.683 56.400 -0.036 0.000 0.799 32 E CB 0.931 30.604 29.700 -0.046 0.000 1.131 32 E HN 0.087 nan 8.360 nan 0.000 0.423 33 P HA -0.148 nan 4.420 nan 0.000 0.220 33 P C 0.154 177.439 177.300 -0.025 0.000 1.148 33 P CA 1.046 64.129 63.100 -0.029 0.000 0.803 33 P CB 0.364 32.046 31.700 -0.031 0.000 0.782 34 D N -0.813 119.569 120.400 -0.030 0.000 2.349 34 D HA -0.046 4.594 4.640 0.001 0.000 0.224 34 D C 1.247 177.520 176.300 -0.045 0.000 1.029 34 D CA 0.435 54.417 54.000 -0.030 0.000 0.879 34 D CB -0.485 40.300 40.800 -0.026 0.000 0.906 34 D HN 0.037 nan 8.370 nan 0.000 0.528 35 D N -0.317 120.048 120.400 -0.059 0.000 2.224 35 D HA -0.039 4.602 4.640 0.001 0.000 0.205 35 D C 0.655 176.887 176.300 -0.113 0.000 0.965 35 D CA 0.607 54.556 54.000 -0.085 0.000 0.852 35 D CB 0.474 41.214 40.800 -0.100 0.000 0.947 35 D HN 0.173 nan 8.370 nan 0.000 0.494 36 V N -2.878 116.970 119.914 -0.110 0.000 3.007 36 V HA 0.640 4.760 4.120 0.001 0.000 0.311 36 V C -2.778 173.264 176.094 -0.087 0.000 1.120 36 V CA -2.132 60.062 62.300 -0.176 0.000 0.980 36 V CB 1.740 33.380 31.823 -0.305 0.000 1.033 36 V HN -0.305 nan 8.190 nan 0.000 0.429 37 P HA 0.360 nan 4.420 nan 0.000 0.271 37 P C 0.127 177.504 177.300 0.127 0.000 1.233 37 P CA -0.326 62.799 63.100 0.042 0.000 0.789 37 P CB 0.466 32.242 31.700 0.125 0.000 0.951 38 K N 0.315 120.793 120.400 0.129 0.000 2.400 38 K HA 0.079 4.400 4.320 0.001 0.000 0.194 38 K C 0.397 177.116 176.600 0.198 0.000 1.033 38 K CA 0.599 56.975 56.287 0.148 0.000 1.021 38 K CB 0.225 32.763 32.500 0.064 0.000 0.808 38 K HN 0.332 nan 8.250 nan 0.000 0.505 39 R N 0.397 121.017 120.500 0.199 0.000 2.480 39 R HA 0.389 4.730 4.340 0.001 0.000 0.306 39 R C -1.309 175.151 176.300 0.266 0.000 0.958 39 R CA -0.535 55.684 56.100 0.198 0.000 0.861 39 R CB 1.341 31.696 30.300 0.092 0.000 1.171 39 R HN -0.031 nan 8.270 nan 0.000 0.445 40 Y N 0.078 120.440 120.300 0.103 0.000 2.725 40 Y HA 0.445 4.996 4.550 0.001 0.000 0.333 40 Y C -1.160 174.783 175.900 0.072 0.000 1.242 40 Y CA -0.432 57.669 58.100 0.001 0.000 1.059 40 Y CB 2.090 40.456 38.460 -0.155 0.000 1.306 40 Y HN 0.635 nan 8.280 nan 0.000 0.454 41 c N 1.694 120.205 118.600 -0.148 0.000 3.239 41 c HA 0.995 5.565 4.570 0.001 0.000 0.317 41 c C -1.052 173.068 174.090 0.051 0.000 1.310 41 c CA -0.588 55.805 56.329 0.107 0.000 1.371 41 c CB 1.216 43.822 42.510 0.161 0.000 1.714 41 c HN 0.926 nan 8.230 nan 0.000 0.473 42 A N 0.819 123.776 122.820 0.228 0.000 2.605 42 A HA 1.013 5.334 4.320 0.001 0.000 0.294 42 A C -1.211 176.461 177.584 0.147 0.000 1.062 42 A CA 0.273 52.343 52.037 0.055 0.000 0.682 42 A CB 1.150 20.036 19.000 -0.189 0.000 1.278 42 A HN 2.326 nan 8.150 nan 0.000 0.410 43 A N 0.086 122.966 122.820 0.101 0.000 2.602 43 A HA 0.951 5.272 4.320 0.001 0.000 0.290 43 A C -1.451 176.139 177.584 0.009 0.000 1.114 43 A CA -0.030 51.998 52.037 -0.016 0.000 0.683 43 A CB 1.114 19.992 19.000 -0.203 0.000 1.281 43 A HN 2.421 nan 8.150 nan 0.000 0.416 44 L N -2.594 118.613 121.223 -0.026 0.000 2.469 44 L HA 1.035 5.375 4.340 0.001 0.000 0.256 44 L C -0.341 176.527 176.870 -0.003 0.000 1.006 44 L CA -0.572 54.286 54.840 0.031 0.000 0.832 44 L CB 1.532 43.628 42.059 0.061 0.000 1.421 44 L HN 1.503 nan 8.230 nan 0.000 0.410 45 A N 0.840 123.674 122.820 0.024 0.000 2.337 45 A HA 1.028 5.349 4.320 0.001 0.000 0.331 45 A C -0.488 177.132 177.584 0.061 0.000 1.137 45 A CA -0.104 51.932 52.037 -0.001 0.000 0.807 45 A CB 1.464 20.454 19.000 -0.015 0.000 1.250 45 A HN 1.706 nan 8.150 nan 0.000 0.468 46 A N 0.545 123.398 122.820 0.055 0.000 2.408 46 A HA 0.879 5.200 4.320 0.001 0.000 0.295 46 A C -0.144 177.570 177.584 0.218 0.000 1.040 46 A CA 0.139 52.274 52.037 0.164 0.000 0.707 46 A CB 1.282 20.292 19.000 0.017 0.000 1.235 46 A HN 2.408 nan 8.150 nan 0.000 0.418 47 G N -0.098 108.897 108.800 0.325 0.000 2.506 47 G HA2 0.564 4.525 3.960 0.001 0.000 0.292 47 G HA3 0.564 4.525 3.960 0.001 0.000 0.292 47 G C -1.030 173.956 174.900 0.143 0.000 1.425 47 G CA -0.352 44.885 45.100 0.228 0.000 0.788 47 G HN 0.722 nan 8.290 nan 0.000 0.490 48 T N 0.617 115.220 114.554 0.081 0.000 2.799 48 T HA 0.661 5.012 4.350 0.001 0.000 0.286 48 T C 0.107 174.819 174.700 0.020 0.000 0.973 48 T CA 0.343 62.454 62.100 0.018 0.000 1.035 48 T CB 1.364 70.234 68.868 0.003 0.000 0.932 48 T HN 1.269 nan 8.240 nan 0.000 0.469 49 A N 2.582 125.408 122.820 0.010 0.000 2.332 49 A HA 0.662 4.983 4.320 0.001 0.000 0.300 49 A C 0.630 178.216 177.584 0.004 0.000 1.153 49 A CA -0.689 51.354 52.037 0.010 0.000 0.764 49 A CB 0.732 19.741 19.000 0.016 0.000 1.174 49 A HN 0.971 nan 8.150 nan 0.000 0.467 50 S N 1.816 117.518 115.700 0.003 0.000 3.559 50 S HA -0.087 4.384 4.470 0.001 0.000 0.369 50 S C 1.535 176.134 174.600 -0.003 0.000 0.987 50 S CA 1.787 59.987 58.200 0.000 0.000 1.187 50 S CB -1.313 61.888 63.200 0.001 0.000 0.914 50 S HN 2.945 nan 8.310 nan 0.000 0.480 51 G N -0.132 108.666 108.800 -0.005 0.000 2.179 51 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 51 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 51 G C -0.175 174.713 174.900 -0.018 0.000 0.977 51 G CA 0.673 45.768 45.100 -0.009 0.000 0.641 51 G HN 0.708 nan 8.290 nan 0.000 0.533 52 K N 0.041 120.429 120.400 -0.020 0.000 2.206 52 K HA 0.624 4.945 4.320 0.001 0.000 0.264 52 K C -0.254 176.315 176.600 -0.053 0.000 0.967 52 K CA -1.160 55.109 56.287 -0.030 0.000 0.844 52 K CB 2.266 34.757 32.500 -0.015 0.000 1.099 52 K HN 0.185 nan 8.250 nan 0.000 0.441 53 L N 3.506 124.670 121.223 -0.098 0.000 2.361 53 L HA 0.181 4.521 4.340 0.001 0.000 0.278 53 L C -0.452 176.344 176.870 -0.123 0.000 1.113 53 L CA 0.703 55.427 54.840 -0.194 0.000 0.849 53 L CB 0.163 42.017 42.059 -0.342 0.000 1.155 53 L HN 0.326 nan 8.230 nan 0.000 0.452 54 K N 4.647 125.019 120.400 -0.048 0.000 2.435 54 K HA 0.568 4.888 4.320 0.001 0.000 0.251 54 K C -1.136 175.535 176.600 0.119 0.000 0.954 54 K CA -0.679 55.630 56.287 0.036 0.000 0.820 54 K CB 2.243 34.774 32.500 0.051 0.000 1.292 54 K HN 0.557 nan 8.250 nan 0.000 0.436 55 E N 0.400 120.673 120.200 0.120 0.000 2.317 55 E HA 0.642 4.992 4.350 0.001 0.000 0.270 55 E C -1.299 175.391 176.600 0.149 0.000 0.885 55 E CA -1.036 55.447 56.400 0.138 0.000 0.760 55 E CB 2.471 32.234 29.700 0.105 0.000 1.227 55 E HN 0.612 nan 8.360 nan 0.000 0.434 56 A N 3.217 126.121 122.820 0.139 0.000 2.343 56 A HA 0.677 4.997 4.320 0.001 0.000 0.316 56 A C -0.974 176.717 177.584 0.178 0.000 1.104 56 A CA -0.572 51.568 52.037 0.171 0.000 0.768 56 A CB 0.514 19.604 19.000 0.151 0.000 1.213 56 A HN 0.500 nan 8.150 nan 0.000 0.456 57 L N 1.513 122.869 121.223 0.222 0.000 2.330 57 L HA 0.625 4.965 4.340 0.001 0.000 0.271 57 L C -0.888 176.128 176.870 0.244 0.000 1.013 57 L CA -0.886 54.064 54.840 0.182 0.000 0.816 57 L CB 1.811 43.959 42.059 0.149 0.000 1.287 57 L HN 0.779 nan 8.230 nan 0.000 0.435 58 Y N 0.744 121.008 120.300 -0.061 0.000 2.421 58 Y HA 0.535 5.085 4.550 0.001 0.000 0.339 58 Y C -1.187 174.526 175.900 -0.311 0.000 0.996 58 Y CA -0.676 57.244 58.100 -0.300 0.000 1.046 58 Y CB 1.355 39.655 38.460 -0.267 0.000 1.226 58 Y HN 0.519 nan 8.280 nan 0.000 0.445 59 H N 4.776 123.132 119.070 -1.190 0.000 2.637 59 H HA 0.503 5.060 4.556 0.001 0.000 0.363 59 H C -1.952 172.571 175.328 -1.342 0.000 1.131 59 H CA -0.737 54.634 56.048 -1.129 0.000 1.183 59 H CB 1.830 30.766 29.762 -1.377 0.000 1.637 59 H HN 0.612 nan 8.280 nan 0.000 0.531 60 Y N 1.758 121.359 120.300 -1.164 0.000 2.401 60 Y HA 0.211 4.761 4.550 0.001 0.000 0.330 60 Y C -1.522 173.727 175.900 -1.086 0.000 1.071 60 Y CA -1.021 56.517 58.100 -0.937 0.000 1.049 60 Y CB 1.560 39.603 38.460 -0.695 0.000 1.239 60 Y HN 0.641 nan 8.280 nan 0.000 0.437 61 D N 8.473 128.180 120.400 -1.155 0.000 2.359 61 D HA 0.270 4.910 4.640 0.001 0.000 0.230 61 D C -2.009 173.664 176.300 -1.046 0.000 1.118 61 D CA -2.202 51.251 54.000 -0.911 0.000 0.844 61 D CB 2.166 42.754 40.800 -0.354 0.000 1.059 61 D HN 0.374 nan 8.370 nan 0.000 0.493 62 P HA -0.044 nan 4.420 nan 0.000 0.233 62 P C 0.754 177.882 177.300 -0.287 0.000 1.167 62 P CA 0.625 63.394 63.100 -0.552 0.000 0.770 62 P CB 0.773 32.391 31.700 -0.136 0.000 0.837 63 K N -0.192 120.069 120.400 -0.232 0.000 2.141 63 K HA 0.011 4.331 4.320 0.001 0.000 0.202 63 K C 2.192 178.717 176.600 -0.125 0.000 1.045 63 K CA 1.819 58.032 56.287 -0.123 0.000 0.971 63 K CB -0.494 31.966 32.500 -0.067 0.000 0.795 63 K HN 0.171 nan 8.250 nan 0.000 0.459 64 T N -1.443 113.017 114.554 -0.157 0.000 3.067 64 T HA -0.005 4.345 4.350 0.001 0.000 0.257 64 T C 0.741 175.367 174.700 -0.123 0.000 1.105 64 T CA 0.211 62.246 62.100 -0.108 0.000 1.104 64 T CB 0.022 68.847 68.868 -0.072 0.000 0.925 64 T HN 0.231 nan 8.240 nan 0.000 0.498 65 Q N 0.113 119.759 119.800 -0.256 0.000 2.374 65 Q HA -0.177 4.164 4.340 0.001 0.000 0.218 65 Q C -0.508 175.429 176.000 -0.104 0.000 0.691 65 Q CA 0.876 56.560 55.803 -0.198 0.000 1.340 65 Q CB -2.220 26.533 28.738 0.025 0.000 1.498 65 Q HN 0.686 nan 8.270 nan 0.000 0.739 66 D N 0.899 121.218 120.400 -0.134 0.000 2.493 66 D HA 0.139 4.779 4.640 0.001 0.000 0.240 66 D C -0.585 175.717 176.300 0.004 0.000 1.142 66 D CA 1.116 55.118 54.000 0.004 0.000 0.872 66 D CB 0.689 41.523 40.800 0.057 0.000 1.173 66 D HN 0.040 nan 8.370 nan 0.000 0.467 67 T N 4.138 118.775 114.554 0.138 0.000 2.921 67 T HA 0.610 4.960 4.350 0.001 0.000 0.297 67 T C -0.942 173.873 174.700 0.192 0.000 1.013 67 T CA -0.659 61.480 62.100 0.065 0.000 0.990 67 T CB 0.522 69.505 68.868 0.192 0.000 1.023 67 T HN 0.334 nan 8.240 nan 0.000 0.447 68 F N 0.215 120.111 119.950 -0.088 0.000 2.665 68 F HA 0.768 5.295 4.527 0.001 0.000 0.308 68 F C -2.003 173.776 175.800 -0.035 0.000 1.112 68 F CA -1.650 56.355 58.000 0.008 0.000 0.972 68 F CB 0.854 39.848 39.000 -0.010 0.000 1.295 68 F HN 0.425 nan 8.300 nan 0.000 0.440 69 Y N 0.403 120.889 120.300 0.311 0.000 2.487 69 Y HA 0.659 5.209 4.550 0.001 0.000 0.337 69 Y C -0.770 175.298 175.900 0.280 0.000 1.076 69 Y CA -0.521 57.744 58.100 0.275 0.000 1.115 69 Y CB 2.097 40.698 38.460 0.235 0.000 1.235 69 Y HN 0.663 nan 8.280 nan 0.000 0.468 70 D N 0.077 120.728 120.400 0.418 0.000 2.661 70 D HA 0.643 5.284 4.640 0.001 0.000 0.228 70 D C -1.565 174.916 176.300 0.303 0.000 1.183 70 D CA -0.496 53.710 54.000 0.344 0.000 0.844 70 D CB 2.512 43.494 40.800 0.303 0.000 1.555 70 D HN 0.139 nan 8.370 nan 0.000 0.453 71 V N 1.246 121.325 119.914 0.275 0.000 2.604 71 V HA 0.755 4.875 4.120 0.001 0.000 0.305 71 V C -0.532 175.709 176.094 0.245 0.000 1.043 71 V CA -0.377 62.056 62.300 0.222 0.000 0.888 71 V CB 1.837 33.755 31.823 0.158 0.000 0.995 71 V HN 0.626 nan 8.190 nan 0.000 0.429 72 S N 2.622 118.453 115.700 0.218 0.000 2.595 72 S HA 0.578 5.048 4.470 0.001 0.000 0.281 72 S C -1.102 173.555 174.600 0.095 0.000 1.117 72 S CA -0.908 57.401 58.200 0.182 0.000 0.873 72 S CB 2.140 65.476 63.200 0.227 0.000 1.108 72 S HN 0.770 nan 8.310 nan 0.000 0.477 73 E N 1.070 121.304 120.200 0.056 0.000 2.151 73 E HA 0.452 4.803 4.350 0.001 0.000 0.275 73 E C -1.360 175.229 176.600 -0.018 0.000 0.936 73 E CA -0.678 55.729 56.400 0.011 0.000 0.777 73 E CB 1.066 30.773 29.700 0.011 0.000 1.108 73 E HN 0.161 nan 8.360 nan 0.000 0.401 74 L N 3.364 124.557 121.223 -0.050 0.000 2.289 74 L HA 0.199 4.539 4.340 0.001 0.000 0.285 74 L C -0.037 176.838 176.870 0.008 0.000 1.049 74 L CA -0.379 54.433 54.840 -0.046 0.000 0.804 74 L CB 1.069 43.034 42.059 -0.157 0.000 1.195 74 L HN 0.387 nan 8.230 nan 0.000 0.428 75 Q N 2.074 121.914 119.800 0.067 0.000 2.235 75 Q HA 0.514 4.854 4.340 0.001 0.000 0.256 75 Q C -0.830 175.279 176.000 0.182 0.000 0.951 75 Q CA -0.726 55.126 55.803 0.080 0.000 0.890 75 Q CB 2.366 31.116 28.738 0.021 0.000 1.279 75 Q HN 0.303 nan 8.270 nan 0.000 0.444 76 V N 3.214 123.213 119.914 0.141 0.000 2.432 76 V HA 0.089 4.209 4.120 0.001 0.000 0.275 76 V C 0.986 177.073 176.094 -0.011 0.000 1.043 76 V CA -0.197 62.166 62.300 0.106 0.000 0.925 76 V CB 1.134 33.020 31.823 0.107 0.000 0.985 76 V HN 0.683 nan 8.190 nan 0.000 0.466 77 E N 2.543 122.684 120.200 -0.098 0.000 2.201 77 E HA 0.137 4.487 4.350 0.001 0.000 0.193 77 E C 0.696 177.238 176.600 -0.096 0.000 0.957 77 E CA 0.794 57.142 56.400 -0.087 0.000 0.858 77 E CB 0.609 30.259 29.700 -0.083 0.000 0.816 77 E HN 0.823 nan 8.360 nan 0.000 0.475 78 S N -0.613 114.992 115.700 -0.158 0.000 2.655 78 S HA 0.327 4.797 4.470 0.001 0.000 0.266 78 S C -1.011 173.497 174.600 -0.154 0.000 1.149 78 S CA -1.026 57.107 58.200 -0.112 0.000 0.818 78 S CB 0.978 64.127 63.200 -0.085 0.000 1.130 78 S HN 0.031 nan 8.310 nan 0.000 0.476 79 L N 2.169 123.365 121.223 -0.045 0.000 2.462 79 L HA 0.557 4.897 4.340 0.001 0.000 0.272 79 L C 1.380 178.234 176.870 -0.028 0.000 1.166 79 L CA 2.260 57.134 54.840 0.057 0.000 0.880 79 L CB -0.354 41.796 42.059 0.152 0.000 1.142 79 L HN 1.724 nan 8.230 nan 0.000 0.473 80 G N 3.134 111.912 108.800 -0.037 0.000 2.159 80 G HA2 -0.315 3.646 3.960 0.001 0.000 0.256 80 G HA3 -0.315 3.646 3.960 0.001 0.000 0.256 80 G C 0.345 174.941 174.900 -0.507 0.000 0.977 80 G CA 0.464 45.331 45.100 -0.389 0.000 0.652 80 G HN 0.747 nan 8.290 nan 0.000 0.531 81 K N -0.165 119.757 120.400 -0.798 0.000 2.507 81 K HA 0.674 4.994 4.320 0.001 0.000 0.252 81 K C -1.142 174.990 176.600 -0.781 0.000 0.943 81 K CA -0.877 55.080 56.287 -0.551 0.000 0.808 81 K CB 1.111 33.450 32.500 -0.269 0.000 1.142 81 K HN 0.127 nan 8.250 nan 0.000 0.426 82 Y N 0.187 120.576 120.300 0.149 0.000 2.576 82 Y HA 0.419 4.970 4.550 0.002 0.000 0.346 82 Y C -0.109 175.863 175.900 0.120 0.000 1.018 82 Y CA -0.876 57.305 58.100 0.134 0.000 1.050 82 Y CB 2.614 41.189 38.460 0.191 0.000 1.280 82 Y HN 0.343 nan 8.280 nan 0.000 0.474 83 T N 1.688 116.361 114.554 0.198 0.000 2.841 83 T HA 0.798 5.149 4.350 0.001 0.000 0.283 83 T C -1.024 173.686 174.700 0.016 0.000 1.000 83 T CA -0.764 61.403 62.100 0.112 0.000 0.977 83 T CB 1.255 70.135 68.868 0.021 0.000 0.979 83 T HN 0.732 nan 8.240 nan 0.000 0.446 84 A N 3.496 126.254 122.820 -0.103 0.000 2.411 84 A HA 0.568 4.888 4.320 0.001 0.000 0.285 84 A C -0.338 177.227 177.584 -0.031 0.000 1.129 84 A CA -0.877 51.019 52.037 -0.234 0.000 0.736 84 A CB 0.634 19.189 19.000 -0.742 0.000 1.186 84 A HN 0.745 nan 8.150 nan 0.000 0.445 85 N N 2.668 121.391 118.700 0.038 0.000 2.411 85 N HA 0.428 5.169 4.740 0.001 0.000 0.259 85 N C -0.732 174.826 175.510 0.080 0.000 1.103 85 N CA 0.350 53.423 53.050 0.037 0.000 0.954 85 N CB 0.729 39.198 38.487 -0.030 0.000 1.085 85 N HN 0.616 nan 8.380 nan 0.000 0.485 86 F N 0.612 120.661 119.950 0.165 0.000 2.399 86 F HA 0.563 5.090 4.527 0.000 0.000 0.328 86 F C 0.330 176.214 175.800 0.141 0.000 1.084 86 F CA -1.216 56.902 58.000 0.195 0.000 1.053 86 F CB 0.850 40.032 39.000 0.304 0.000 1.209 86 F HN 0.181 nan 8.300 nan 0.000 0.502 87 K N 1.688 122.282 120.400 0.323 0.000 2.345 87 K HA 0.424 4.745 4.320 0.001 0.000 0.255 87 K C -1.325 175.453 176.600 0.297 0.000 0.934 87 K CA -1.027 55.397 56.287 0.228 0.000 0.801 87 K CB 2.403 34.982 32.500 0.131 0.000 1.137 87 K HN 0.787 nan 8.250 nan 0.000 0.424 88 K N 2.709 123.271 120.400 0.270 0.000 2.322 88 K HA 0.188 4.508 4.320 0.001 0.000 0.283 88 K C -0.418 176.303 176.600 0.202 0.000 1.042 88 K CA -0.597 55.840 56.287 0.251 0.000 0.958 88 K CB 0.855 33.468 32.500 0.189 0.000 0.984 88 K HN 0.627 nan 8.250 nan 0.000 0.473 89 V N 0.369 120.421 119.914 0.231 0.000 3.040 89 V HA 0.423 4.544 4.120 0.001 0.000 0.312 89 V C -0.669 175.543 176.094 0.197 0.000 1.115 89 V CA -1.182 61.223 62.300 0.175 0.000 0.998 89 V CB 1.610 33.517 31.823 0.141 0.000 1.042 89 V HN 0.935 nan 8.190 nan 0.000 0.433 90 D N 1.486 121.958 120.400 0.121 0.000 2.393 90 D HA 0.143 4.783 4.640 0.001 0.000 0.246 90 D C 1.097 177.352 176.300 -0.075 0.000 1.275 90 D CA 0.035 54.092 54.000 0.094 0.000 0.979 90 D CB 0.600 41.439 40.800 0.064 0.000 1.101 90 D HN 0.848 nan 8.370 nan 0.000 0.505 91 K N -0.615 119.643 120.400 -0.237 0.000 2.280 91 K HA -0.112 4.208 4.320 0.001 0.000 0.202 91 K C 0.506 176.903 176.600 -0.338 0.000 1.047 91 K CA 0.812 56.709 56.287 -0.651 0.000 0.942 91 K CB -0.301 31.863 32.500 -0.562 0.000 0.739 91 K HN 0.159 nan 8.250 nan 0.000 0.457 92 N N 0.439 119.042 118.700 -0.162 0.000 2.336 92 N HA 0.054 4.795 4.740 0.001 0.000 0.189 92 N C 0.683 176.160 175.510 -0.055 0.000 1.113 92 N CA 0.908 53.902 53.050 -0.093 0.000 0.858 92 N CB 1.080 39.534 38.487 -0.054 0.000 0.970 92 N HN 0.572 nan 8.380 nan 0.000 0.471 93 G N 0.566 109.338 108.800 -0.046 0.000 2.175 93 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 93 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 93 G C -0.159 174.755 174.900 0.023 0.000 0.982 93 G CA -0.457 44.643 45.100 0.001 0.000 0.641 93 G HN 0.277 nan 8.290 nan 0.000 0.527 94 N N 0.569 119.281 118.700 0.021 0.000 2.497 94 N HA 0.328 5.069 4.740 0.001 0.000 0.268 94 N C 0.528 176.069 175.510 0.052 0.000 1.171 94 N CA 0.042 53.111 53.050 0.031 0.000 0.948 94 N CB 1.801 40.304 38.487 0.026 0.000 1.069 94 N HN 0.111 nan 8.380 nan 0.000 0.460 95 V N 3.369 123.314 119.914 0.051 0.000 2.508 95 V HA 0.023 4.143 4.120 0.001 0.000 0.281 95 V C 1.475 177.606 176.094 0.062 0.000 1.041 95 V CA 0.262 62.600 62.300 0.063 0.000 1.016 95 V CB 0.764 32.618 31.823 0.052 0.000 0.984 95 V HN 0.639 nan 8.190 nan 0.000 0.478 96 K N 3.267 123.714 120.400 0.079 0.000 2.244 96 K HA 0.276 4.596 4.320 0.001 0.000 0.200 96 K C -0.295 176.342 176.600 0.061 0.000 1.052 96 K CA 0.541 56.871 56.287 0.072 0.000 0.980 96 K CB 0.750 33.304 32.500 0.090 0.000 0.838 96 K HN 0.488 nan 8.250 nan 0.000 0.481 97 V N 1.682 121.640 119.914 0.074 0.000 2.524 97 V HA 0.362 4.483 4.120 0.001 0.000 0.297 97 V C -0.531 175.597 176.094 0.056 0.000 1.035 97 V CA -1.244 61.091 62.300 0.058 0.000 0.867 97 V CB 1.283 33.144 31.823 0.063 0.000 1.004 97 V HN 0.235 nan 8.190 nan 0.000 0.426 98 A N 4.170 127.008 122.820 0.029 0.000 2.448 98 A HA 0.546 4.867 4.320 0.001 0.000 0.239 98 A C 0.397 177.972 177.584 -0.015 0.000 1.080 98 A CA -0.127 51.920 52.037 0.016 0.000 0.779 98 A CB 0.337 19.340 19.000 0.006 0.000 1.026 98 A HN 0.843 nan 8.150 nan 0.000 0.499 99 V N 1.145 121.046 119.914 -0.022 0.000 2.720 99 V HA 0.307 4.427 4.120 0.001 0.000 0.307 99 V C 0.900 176.946 176.094 -0.081 0.000 1.071 99 V CA 1.386 63.643 62.300 -0.071 0.000 1.199 99 V CB 0.530 32.329 31.823 -0.039 0.000 0.900 99 V HN 1.066 nan 8.190 nan 0.000 0.494 100 T N 3.780 118.258 114.554 -0.127 0.000 2.923 100 T HA 0.636 4.986 4.350 0.001 0.000 0.311 100 T C -0.306 174.342 174.700 -0.086 0.000 1.183 100 T CA 0.017 62.065 62.100 -0.088 0.000 1.020 100 T CB 1.387 70.213 68.868 -0.070 0.000 1.165 100 T HN 1.201 nan 8.240 nan 0.000 0.482 101 A N 1.500 124.291 122.820 -0.049 0.000 2.587 101 A HA 0.482 4.802 4.320 0.001 0.000 0.235 101 A C 1.661 179.251 177.584 0.010 0.000 1.044 101 A CA 1.112 53.134 52.037 -0.024 0.000 0.754 101 A CB -1.119 17.866 19.000 -0.025 0.000 0.968 101 A HN 2.258 nan 8.150 nan 0.000 0.509 102 G N 1.871 110.723 108.800 0.087 0.000 2.234 102 G HA2 -0.227 3.733 3.960 0.001 0.000 0.235 102 G HA3 -0.227 3.733 3.960 0.001 0.000 0.235 102 G C 0.116 175.095 174.900 0.132 0.000 0.997 102 G CA 0.308 45.492 45.100 0.140 0.000 0.623 102 G HN 0.873 nan 8.290 nan 0.000 0.514 103 N N 0.965 119.662 118.700 -0.006 0.000 2.589 103 N HA 0.623 5.364 4.740 0.001 0.000 0.232 103 N C -0.593 174.783 175.510 -0.223 0.000 1.015 103 N CA -0.138 52.757 53.050 -0.259 0.000 0.931 103 N CB 0.487 38.537 38.487 -0.728 0.000 1.150 103 N HN 0.748 nan 8.380 nan 0.000 0.512 104 Y N -0.120 120.285 120.300 0.175 0.000 2.638 104 Y HA 0.667 5.217 4.550 0.000 0.000 0.335 104 Y C -1.575 174.689 175.900 0.606 0.000 1.155 104 Y CA -1.666 56.621 58.100 0.312 0.000 1.046 104 Y CB 0.736 39.241 38.460 0.075 0.000 1.303 104 Y HN 0.271 nan 8.280 nan 0.000 0.460 105 Y N -0.686 119.896 120.300 0.469 0.000 2.499 105 Y HA 0.800 5.350 4.550 0.001 0.000 0.347 105 Y C -0.355 175.809 175.900 0.441 0.000 0.987 105 Y CA -1.039 57.248 58.100 0.312 0.000 1.044 105 Y CB 1.453 40.038 38.460 0.210 0.000 1.245 105 Y HN 0.883 nan 8.280 nan 0.000 0.461 106 T N -0.010 114.851 114.554 0.512 0.000 2.922 106 T HA 0.625 4.975 4.350 0.001 0.000 0.285 106 T C -1.287 173.747 174.700 0.556 0.000 1.005 106 T CA -0.373 61.991 62.100 0.440 0.000 1.061 106 T CB 1.226 70.318 68.868 0.372 0.000 1.007 106 T HN 0.699 nan 8.240 nan 0.000 0.502 107 F N 0.985 121.128 119.950 0.321 0.000 2.653 107 F HA 0.486 5.014 4.527 0.001 0.000 0.327 107 F C -0.909 175.041 175.800 0.250 0.000 1.195 107 F CA -0.348 57.856 58.000 0.338 0.000 0.993 107 F CB 1.965 41.240 39.000 0.458 0.000 1.259 107 F HN 0.787 nan 8.300 nan 0.000 0.478 108 T N 5.538 119.976 114.554 -0.193 0.000 2.812 108 T HA 0.445 4.796 4.350 0.001 0.000 0.282 108 T C -0.976 173.464 174.700 -0.434 0.000 0.990 108 T CA -0.584 61.392 62.100 -0.207 0.000 0.960 108 T CB 1.691 70.492 68.868 -0.112 0.000 0.948 108 T HN 0.267 nan 8.240 nan 0.000 0.438 109 V N 5.504 125.122 119.914 -0.493 0.000 2.339 109 V HA 0.168 4.288 4.120 0.001 0.000 0.261 109 V C 1.117 176.960 176.094 -0.418 0.000 1.058 109 V CA -0.129 61.799 62.300 -0.621 0.000 0.897 109 V CB 0.300 31.483 31.823 -1.067 0.000 1.052 109 V HN 0.961 nan 8.190 nan 0.000 0.480 110 M N 3.900 123.374 119.600 -0.208 0.000 2.349 110 M HA 0.139 4.619 4.480 0.001 0.000 0.266 110 M C 0.204 176.532 176.300 0.047 0.000 1.076 110 M CA 1.438 56.703 55.300 -0.057 0.000 1.126 110 M CB 0.228 32.852 32.600 0.039 0.000 1.392 110 M HN 0.640 nan 8.290 nan 0.000 0.440 111 Y N -0.459 119.789 120.300 -0.087 0.000 2.521 111 Y HA 0.612 5.162 4.550 0.000 0.000 0.332 111 Y C -1.958 173.949 175.900 0.011 0.000 1.121 111 Y CA -1.387 56.704 58.100 -0.015 0.000 1.037 111 Y CB 1.221 39.672 38.460 -0.015 0.000 1.330 111 Y HN -0.088 nan 8.280 nan 0.000 0.452 112 A N 4.266 126.530 122.820 -0.928 0.000 2.589 112 A HA 0.708 5.029 4.320 0.001 0.000 0.296 112 A C -1.799 175.445 177.584 -0.566 0.000 1.062 112 A CA -0.200 51.540 52.037 -0.494 0.000 0.686 112 A CB 1.506 20.557 19.000 0.084 0.000 1.282 112 A HN 0.844 nan 8.150 nan 0.000 0.404 113 D N -0.687 119.635 120.400 -0.130 0.000 2.837 113 D HA 0.367 5.008 4.640 0.001 0.000 0.294 113 D C -0.100 176.323 176.300 0.204 0.000 1.158 113 D CA -0.250 53.777 54.000 0.045 0.000 1.073 113 D CB 0.142 41.012 40.800 0.116 0.000 1.419 113 D HN 0.210 nan 8.370 nan 0.000 0.584 114 D N -0.816 119.671 120.400 0.144 0.000 2.218 114 D HA -0.116 4.525 4.640 0.001 0.000 0.204 114 D C 1.277 177.635 176.300 0.097 0.000 0.976 114 D CA 1.758 55.820 54.000 0.103 0.000 0.853 114 D CB 0.153 40.977 40.800 0.040 0.000 0.939 114 D HN 0.343 nan 8.370 nan 0.000 0.481 115 S N -0.638 115.171 115.700 0.183 0.000 2.520 115 S HA 0.072 4.542 4.470 0.001 0.000 0.219 115 S C 0.557 175.398 174.600 0.402 0.000 1.028 115 S CA -0.094 58.208 58.200 0.170 0.000 0.921 115 S CB 0.445 63.714 63.200 0.116 0.000 0.844 115 S HN 0.172 nan 8.310 nan 0.000 0.495 116 S N 0.004 116.016 115.700 0.521 0.000 2.607 116 S HA 0.914 5.384 4.470 0.001 0.000 0.273 116 S C -0.761 174.018 174.600 0.299 0.000 1.148 116 S CA -0.318 58.157 58.200 0.459 0.000 0.833 116 S CB 1.446 64.829 63.200 0.305 0.000 1.130 116 S HN 1.227 nan 8.310 nan 0.000 0.470 117 A N 0.338 123.223 122.820 0.109 0.000 2.612 117 A HA 0.794 5.114 4.320 0.001 0.000 0.293 117 A C -2.081 175.536 177.584 0.056 0.000 1.075 117 A CA -0.692 51.334 52.037 -0.019 0.000 0.680 117 A CB 1.449 20.192 19.000 -0.429 0.000 1.279 117 A HN 1.562 nan 8.150 nan 0.000 0.411 118 L N 1.738 123.011 121.223 0.084 0.000 2.376 118 L HA 0.864 5.204 4.340 0.001 0.000 0.275 118 L C -0.988 175.878 176.870 -0.007 0.000 0.987 118 L CA -0.474 54.419 54.840 0.088 0.000 0.828 118 L CB 1.320 43.457 42.059 0.130 0.000 1.249 118 L HN 0.884 nan 8.230 nan 0.000 0.409 119 I N 1.385 121.941 120.570 -0.023 0.000 2.892 119 I HA 0.619 4.789 4.170 0.001 0.000 0.306 119 I C -1.071 175.018 176.117 -0.047 0.000 1.078 119 I CA -0.310 60.864 61.300 -0.210 0.000 1.032 119 I CB 1.892 39.564 38.000 -0.547 0.000 1.229 119 I HN 0.688 nan 8.210 nan 0.000 0.435 120 H N 2.006 120.906 119.070 -0.282 0.000 2.572 120 H HA 0.677 5.233 4.556 0.001 0.000 0.359 120 H C -1.598 173.551 175.328 -0.298 0.000 1.134 120 H CA -0.360 55.494 56.048 -0.323 0.000 1.187 120 H CB 2.013 31.588 29.762 -0.311 0.000 1.597 120 H HN 0.883 nan 8.280 nan 0.000 0.524 121 T N 3.518 117.609 114.554 -0.771 0.000 2.912 121 T HA 0.355 4.705 4.350 0.001 0.000 0.299 121 T C -1.447 172.919 174.700 -0.556 0.000 1.052 121 T CA -0.490 61.384 62.100 -0.377 0.000 0.996 121 T CB 0.490 69.332 68.868 -0.044 0.000 1.070 121 T HN 0.677 nan 8.240 nan 0.000 0.465 122 c N 6.561 125.064 118.600 -0.161 0.000 2.322 122 c HA 0.797 5.367 4.570 0.001 0.000 0.324 122 c C -0.523 173.518 174.090 -0.081 0.000 1.249 122 c CA -0.890 55.355 56.329 -0.141 0.000 1.453 122 c CB -0.767 41.758 42.510 0.026 0.000 2.145 122 c HN 0.920 nan 8.230 nan 0.000 0.466 123 L N 7.435 128.537 121.223 -0.203 0.000 2.292 123 L HA 0.580 4.920 4.340 0.001 0.000 0.284 123 L C -0.364 176.288 176.870 -0.363 0.000 1.065 123 L CA 0.551 55.301 54.840 -0.150 0.000 0.806 123 L CB 0.464 42.429 42.059 -0.157 0.000 1.175 123 L HN 0.675 nan 8.230 nan 0.000 0.431 124 H N 5.414 124.365 119.070 -0.199 0.000 2.539 124 H HA 0.370 4.927 4.556 0.000 0.000 0.332 124 H C -0.948 174.355 175.328 -0.042 0.000 1.031 124 H CA -0.697 55.207 56.048 -0.241 0.000 1.206 124 H CB 1.709 31.087 29.762 -0.640 0.000 1.446 124 H HN 0.516 nan 8.280 nan 0.000 0.496 125 K N 2.958 123.420 120.400 0.103 0.000 2.740 125 K HA 0.377 4.697 4.320 0.001 0.000 0.246 125 K C 0.035 176.679 176.600 0.073 0.000 1.021 125 K CA -0.015 56.359 56.287 0.145 0.000 1.021 125 K CB 0.740 33.338 32.500 0.164 0.000 1.233 125 K HN 0.976 nan 8.250 nan 0.000 0.497 126 G N 2.581 111.422 108.800 0.068 0.000 2.632 126 G HA2 -0.300 3.660 3.960 0.001 0.000 0.224 126 G HA3 -0.300 3.660 3.960 0.001 0.000 0.224 126 G C 0.135 175.075 174.900 0.066 0.000 1.341 126 G CA -0.083 45.046 45.100 0.049 0.000 0.880 126 G HN 0.680 nan 8.290 nan 0.000 0.566 127 N N 0.414 119.146 118.700 0.052 0.000 2.571 127 N HA -0.013 4.728 4.740 0.001 0.000 0.189 127 N C 0.888 176.432 175.510 0.058 0.000 1.154 127 N CA 0.662 53.749 53.050 0.063 0.000 0.907 127 N CB -0.116 38.397 38.487 0.043 0.000 0.977 127 N HN 0.380 nan 8.380 nan 0.000 0.449 128 K N 0.661 121.083 120.400 0.037 0.000 2.090 128 K HA 0.137 4.457 4.320 0.001 0.000 0.249 128 K C -0.933 175.647 176.600 -0.033 0.000 0.995 128 K CA -0.458 55.829 56.287 0.001 0.000 0.914 128 K CB 1.073 33.563 32.500 -0.018 0.000 1.057 128 K HN 0.104 nan 8.250 nan 0.000 0.462 129 D N -0.054 120.288 120.400 -0.097 0.000 2.661 129 D HA 0.192 4.832 4.640 0.001 0.000 0.228 129 D C -1.226 174.969 176.300 -0.176 0.000 1.210 129 D CA -0.722 53.147 54.000 -0.219 0.000 0.826 129 D CB 0.767 41.313 40.800 -0.423 0.000 1.542 129 D HN 0.118 nan 8.370 nan 0.000 0.447 130 L N 2.277 123.380 121.223 -0.200 0.000 2.923 130 L HA 0.547 4.887 4.340 0.001 0.000 0.231 130 L C 1.048 177.819 176.870 -0.165 0.000 1.300 130 L CA 0.563 55.305 54.840 -0.164 0.000 1.184 130 L CB -0.112 41.846 42.059 -0.168 0.000 1.511 130 L HN 0.857 nan 8.230 nan 0.000 0.448 131 G N 0.782 109.497 108.800 -0.143 0.000 3.136 131 G HA2 -0.328 3.632 3.960 0.001 0.000 0.871 131 G HA3 -0.328 3.632 3.960 0.001 0.000 0.871 131 G C -0.190 174.614 174.900 -0.160 0.000 1.511 131 G CA -0.286 44.743 45.100 -0.119 0.000 1.071 131 G HN 0.558 nan 8.290 nan 0.000 0.557 132 D N -0.711 119.613 120.400 -0.128 0.000 2.493 132 D HA 0.355 4.995 4.640 0.001 0.000 0.240 132 D C 0.378 176.482 176.300 -0.326 0.000 1.142 132 D CA 0.264 54.128 54.000 -0.228 0.000 0.872 132 D CB 0.919 41.693 40.800 -0.043 0.000 1.173 132 D HN 0.473 nan 8.370 nan 0.000 0.467 133 L N 3.721 124.620 121.223 -0.541 0.000 2.376 133 L HA 0.406 4.747 4.340 0.001 0.000 0.275 133 L C -1.814 174.772 176.870 -0.474 0.000 0.987 133 L CA -0.703 53.914 54.840 -0.373 0.000 0.828 133 L CB 0.810 42.700 42.059 -0.281 0.000 1.249 133 L HN 0.319 nan 8.230 nan 0.000 0.409 134 Y N 3.588 123.832 120.300 -0.094 0.000 2.361 134 Y HA 0.812 5.362 4.550 0.000 0.000 0.332 134 Y C 0.314 176.291 175.900 0.130 0.000 1.101 134 Y CA -0.414 57.705 58.100 0.032 0.000 1.137 134 Y CB 2.050 40.579 38.460 0.114 0.000 1.207 134 Y HN 0.738 nan 8.280 nan 0.000 0.463 135 A N 1.994 125.023 122.820 0.348 0.000 2.398 135 A HA 0.696 5.016 4.320 0.001 0.000 0.301 135 A C -1.597 176.180 177.584 0.322 0.000 1.041 135 A CA -0.712 51.531 52.037 0.343 0.000 0.711 135 A CB 0.890 20.003 19.000 0.189 0.000 1.240 135 A HN 0.503 nan 8.150 nan 0.000 0.420 136 V N 3.684 123.815 119.914 0.362 0.000 2.461 136 V HA 0.376 4.496 4.120 0.001 0.000 0.275 136 V C -0.012 176.210 176.094 0.213 0.000 1.047 136 V CA 0.041 62.479 62.300 0.230 0.000 0.955 136 V CB 0.783 32.732 31.823 0.209 0.000 0.988 136 V HN 0.721 nan 8.190 nan 0.000 0.471 137 L N 4.847 126.162 121.223 0.154 0.000 2.330 137 L HA 0.686 5.027 4.340 0.001 0.000 0.271 137 L C -0.076 176.993 176.870 0.333 0.000 1.013 137 L CA -0.542 54.422 54.840 0.207 0.000 0.816 137 L CB 1.832 43.900 42.059 0.016 0.000 1.287 137 L HN 0.580 nan 8.230 nan 0.000 0.435 138 N N 0.280 119.257 118.700 0.462 0.000 2.329 138 N HA 0.309 5.050 4.740 0.001 0.000 0.282 138 N C 0.080 175.854 175.510 0.439 0.000 1.198 138 N CA -0.626 52.701 53.050 0.462 0.000 0.790 138 N CB 2.577 41.231 38.487 0.277 0.000 1.579 138 N HN 0.506 nan 8.380 nan 0.000 0.475 139 R N 0.428 121.042 120.500 0.190 0.000 2.148 139 R HA 0.022 4.362 4.340 0.001 0.000 0.223 139 R C 0.245 176.649 176.300 0.173 0.000 1.088 139 R CA 0.660 56.729 56.100 -0.051 0.000 0.985 139 R CB -0.776 29.378 30.300 -0.242 0.000 0.880 139 R HN 0.483 nan 8.270 nan 0.000 0.451 140 N N 1.605 120.404 118.700 0.165 0.000 2.444 140 N HA 0.010 4.751 4.740 0.001 0.000 0.262 140 N C 0.747 176.267 175.510 0.016 0.000 0.974 140 N CA -0.081 53.015 53.050 0.077 0.000 0.933 140 N CB 1.437 39.946 38.487 0.036 0.000 1.137 140 N HN 0.077 nan 8.380 nan 0.000 0.498 141 K N 2.033 122.251 120.400 -0.303 0.000 2.280 141 K HA -0.058 4.263 4.320 0.001 0.000 0.202 141 K C -0.263 176.247 176.600 -0.149 0.000 1.047 141 K CA 1.201 57.181 56.287 -0.512 0.000 0.942 141 K CB 0.292 32.151 32.500 -1.069 0.000 0.739 141 K HN 0.339 nan 8.250 nan 0.000 0.457 142 D N 0.992 121.343 120.400 -0.081 0.000 2.369 142 D HA 0.128 4.769 4.640 0.001 0.000 0.211 142 D C -0.185 176.128 176.300 0.021 0.000 1.077 142 D CA 0.086 54.077 54.000 -0.016 0.000 0.842 142 D CB 0.682 41.468 40.800 -0.022 0.000 0.947 142 D HN 0.349 nan 8.370 nan 0.000 0.509 143 A N 1.094 123.937 122.820 0.038 0.000 2.454 143 A HA 0.517 4.837 4.320 0.001 0.000 0.260 143 A C 0.627 178.250 177.584 0.065 0.000 1.106 143 A CA -0.324 51.744 52.037 0.051 0.000 0.780 143 A CB 0.375 19.415 19.000 0.067 0.000 1.044 143 A HN 0.154 nan 8.150 nan 0.000 0.498 144 A N 2.426 125.276 122.820 0.050 0.000 2.445 144 A HA 0.537 4.858 4.320 0.001 0.000 0.242 144 A C 0.931 178.526 177.584 0.019 0.000 1.075 144 A CA 0.219 52.288 52.037 0.052 0.000 0.777 144 A CB -0.127 18.895 19.000 0.038 0.000 1.013 144 A HN 2.168 nan 8.150 nan 0.000 0.493 145 A N 2.124 124.939 122.820 -0.009 0.000 2.524 145 A HA 0.504 4.825 4.320 0.001 0.000 0.250 145 A C 0.955 178.422 177.584 -0.195 0.000 1.078 145 A CA 0.405 52.353 52.037 -0.149 0.000 0.761 145 A CB -0.490 18.258 19.000 -0.421 0.000 1.012 145 A HN 1.584 nan 8.150 nan 0.000 0.500 146 G N 1.157 109.869 108.800 -0.147 0.000 2.537 146 G HA2 0.391 4.351 3.960 0.001 0.000 0.297 146 G HA3 0.391 4.351 3.960 0.001 0.000 0.297 146 G C 0.155 174.942 174.900 -0.189 0.000 1.310 146 G CA -0.066 44.958 45.100 -0.127 0.000 1.027 146 G HN 0.593 nan 8.290 nan 0.000 0.505 147 D N -0.801 119.514 120.400 -0.141 0.000 2.144 147 D HA -0.045 4.595 4.640 0.001 0.000 0.200 147 D C 2.426 178.608 176.300 -0.198 0.000 0.978 147 D CA 0.957 54.861 54.000 -0.159 0.000 0.833 147 D CB 0.185 40.923 40.800 -0.104 0.000 0.961 147 D HN 0.378 nan 8.370 nan 0.000 0.470 148 K N 0.023 120.319 120.400 -0.173 0.000 2.002 148 K HA -0.088 4.233 4.320 0.001 0.000 0.209 148 K C 2.076 178.362 176.600 -0.523 0.000 1.048 148 K CA 0.755 56.880 56.287 -0.270 0.000 0.930 148 K CB -0.425 32.029 32.500 -0.077 0.000 0.714 148 K HN 0.028 nan 8.250 nan 0.000 0.438 149 V N 1.822 121.503 119.914 -0.389 0.000 2.453 149 V HA -0.186 3.935 4.120 0.001 0.000 0.247 149 V C 1.814 177.649 176.094 -0.432 0.000 1.048 149 V CA 1.608 63.660 62.300 -0.415 0.000 1.049 149 V CB -0.172 31.557 31.823 -0.157 0.000 0.672 149 V HN 0.258 nan 8.190 nan 0.000 0.457 150 K N -0.238 119.886 120.400 -0.460 0.000 2.097 150 K HA -0.112 4.209 4.320 0.001 0.000 0.206 150 K C 2.309 178.712 176.600 -0.328 0.000 1.049 150 K CA 1.634 57.617 56.287 -0.506 0.000 0.933 150 K CB -0.274 31.901 32.500 -0.541 0.000 0.717 150 K HN 0.429 nan 8.250 nan 0.000 0.442 151 S N 1.002 116.525 115.700 -0.294 0.000 2.382 151 S HA -0.140 4.331 4.470 0.001 0.000 0.228 151 S C 2.116 176.578 174.600 -0.229 0.000 1.027 151 S CA 1.201 59.267 58.200 -0.224 0.000 0.991 151 S CB -0.180 62.901 63.200 -0.198 0.000 0.823 151 S HN 0.429 nan 8.310 nan 0.000 0.469 152 A N 1.113 123.733 122.820 -0.334 0.000 1.933 152 A HA -0.042 4.278 4.320 0.001 0.000 0.218 152 A C 2.308 179.797 177.584 -0.159 0.000 1.175 152 A CA 1.372 53.251 52.037 -0.264 0.000 0.628 152 A CB -0.842 17.920 19.000 -0.397 0.000 0.814 152 A HN 0.344 nan 8.150 nan 0.000 0.444 153 V N -0.255 119.544 119.914 -0.191 0.000 2.295 153 V HA -0.234 3.886 4.120 0.001 0.000 0.246 153 V C 2.859 178.899 176.094 -0.091 0.000 1.049 153 V CA 2.366 64.581 62.300 -0.141 0.000 1.024 153 V CB -0.827 30.862 31.823 -0.224 0.000 0.648 153 V HN 0.707 nan 8.190 nan 0.000 0.447 154 S N 0.188 115.829 115.700 -0.098 0.000 2.368 154 S HA -0.189 4.282 4.470 0.001 0.000 0.225 154 S C 2.071 176.637 174.600 -0.056 0.000 1.030 154 S CA 1.645 59.807 58.200 -0.064 0.000 0.999 154 S CB -0.363 62.797 63.200 -0.066 0.000 0.844 154 S HN 0.613 nan 8.310 nan 0.000 0.459 155 A N 0.737 123.517 122.820 -0.067 0.000 2.067 155 A HA 0.354 4.675 4.320 0.001 0.000 0.219 155 A C 2.168 179.732 177.584 -0.033 0.000 1.158 155 A CA 1.438 53.448 52.037 -0.046 0.000 0.661 155 A CB -0.930 18.043 19.000 -0.046 0.000 0.801 155 A HN 0.805 nan 8.150 nan 0.000 0.452 156 A N -1.521 121.274 122.820 -0.043 0.000 2.238 156 A HA 0.348 4.669 4.320 0.001 0.000 0.208 156 A C 1.064 178.616 177.584 -0.052 0.000 1.177 156 A CA 1.075 53.086 52.037 -0.043 0.000 0.804 156 A CB -0.871 18.089 19.000 -0.066 0.000 0.823 156 A HN 0.821 nan 8.150 nan 0.000 0.482 157 T N -0.662 113.868 114.554 -0.041 0.000 4.039 157 T HA -0.154 4.197 4.350 0.001 0.000 0.352 157 T C -0.073 174.604 174.700 -0.038 0.000 0.756 157 T CA 1.217 63.299 62.100 -0.030 0.000 1.923 157 T CB -2.190 66.667 68.868 -0.019 0.000 1.848 157 T HN 0.438 nan 8.240 nan 0.000 0.835 158 L N -0.049 121.150 121.223 -0.040 0.000 2.303 158 L HA 0.678 5.018 4.340 0.001 0.000 0.266 158 L C 0.203 177.104 176.870 0.053 0.000 1.011 158 L CA -1.163 53.673 54.840 -0.007 0.000 0.818 158 L CB 1.372 43.419 42.059 -0.020 0.000 1.326 158 L HN -0.033 nan 8.230 nan 0.000 0.435 159 E N 0.798 121.063 120.200 0.108 0.000 2.114 159 E HA 0.120 4.471 4.350 0.001 0.000 0.266 159 E C 0.128 176.850 176.600 0.203 0.000 0.896 159 E CA -0.367 56.099 56.400 0.110 0.000 0.750 159 E CB 1.538 31.275 29.700 0.061 0.000 1.121 159 E HN 0.432 nan 8.360 nan 0.000 0.413 160 F N 3.379 123.315 119.950 -0.024 0.000 2.202 160 F HA -0.255 4.272 4.527 0.000 0.000 0.301 160 F C 2.149 177.972 175.800 0.039 0.000 1.082 160 F CA 1.898 59.820 58.000 -0.131 0.000 1.313 160 F CB 0.065 38.899 39.000 -0.277 0.000 1.024 160 F HN 0.413 nan 8.300 nan 0.000 0.495 161 S N -0.483 115.211 115.700 -0.010 0.000 2.440 161 S HA -0.237 4.233 4.470 0.001 0.000 0.238 161 S C 1.828 176.371 174.600 -0.095 0.000 1.010 161 S CA 1.336 59.492 58.200 -0.074 0.000 0.972 161 S CB -0.660 62.538 63.200 -0.004 0.000 0.774 161 S HN 0.547 nan 8.310 nan 0.000 0.501 162 K N -0.278 120.109 120.400 -0.022 0.000 2.361 162 K HA 0.224 4.544 4.320 0.001 0.000 0.196 162 K C -0.390 176.150 176.600 -0.099 0.000 1.039 162 K CA -0.097 56.161 56.287 -0.048 0.000 1.001 162 K CB -0.060 32.422 32.500 -0.029 0.000 0.795 162 K HN 0.324 nan 8.250 nan 0.000 0.495 163 F N 1.584 121.308 119.950 -0.376 0.000 2.506 163 F HA 0.017 4.545 4.527 0.001 0.000 0.351 163 F C 0.898 176.419 175.800 -0.465 0.000 1.136 163 F CA -0.498 57.251 58.000 -0.419 0.000 1.298 163 F CB 0.310 38.994 39.000 -0.526 0.000 1.145 163 F HN -0.161 nan 8.300 nan 0.000 0.593 164 I N 2.189 122.514 120.570 -0.408 0.000 2.331 164 I HA 0.114 4.284 4.170 0.001 0.000 0.292 164 I C 0.361 176.234 176.117 -0.407 0.000 0.998 164 I CA -0.379 60.626 61.300 -0.491 0.000 1.267 164 I CB 0.898 38.433 38.000 -0.774 0.000 1.386 164 I HN 0.428 nan 8.210 nan 0.000 0.476 165 S N 3.556 119.152 115.700 -0.174 0.000 2.580 165 S HA 0.219 4.690 4.470 0.001 0.000 0.274 165 S C 1.227 175.872 174.600 0.076 0.000 1.329 165 S CA -0.176 58.016 58.200 -0.014 0.000 1.036 165 S CB 0.617 63.829 63.200 0.020 0.000 0.919 165 S HN 0.778 nan 8.310 nan 0.000 0.515 166 T N 1.073 115.740 114.554 0.189 0.000 3.107 166 T HA 0.129 4.480 4.350 0.001 0.000 0.249 166 T C 1.317 176.122 174.700 0.175 0.000 1.096 166 T CA 0.163 62.410 62.100 0.244 0.000 1.012 166 T CB -0.193 68.871 68.868 0.325 0.000 0.977 166 T HN 0.783 nan 8.240 nan 0.000 0.527 167 K N 1.530 122.009 120.400 0.131 0.000 2.365 167 K HA 0.044 4.365 4.320 0.001 0.000 0.199 167 K C 1.172 177.819 176.600 0.079 0.000 1.045 167 K CA 0.848 57.197 56.287 0.104 0.000 0.962 167 K CB -0.057 32.494 32.500 0.086 0.000 0.759 167 K HN 0.380 nan 8.250 nan 0.000 0.469 168 E N 0.882 121.126 120.200 0.073 0.000 2.437 168 E HA 0.100 4.451 4.350 0.001 0.000 0.195 168 E C -0.101 176.532 176.600 0.055 0.000 1.029 168 E CA -0.257 56.175 56.400 0.053 0.000 0.948 168 E CB 0.308 30.033 29.700 0.040 0.000 1.082 168 E HN 0.340 nan 8.360 nan 0.000 0.456 169 N N 0.801 119.543 118.700 0.070 0.000 2.203 169 N HA 0.057 4.798 4.740 0.001 0.000 0.207 169 N C -0.374 175.170 175.510 0.057 0.000 1.130 169 N CA 0.019 53.109 53.050 0.067 0.000 0.861 169 N CB 0.332 38.872 38.487 0.088 0.000 1.005 169 N HN 0.221 nan 8.380 nan 0.000 0.507 170 N N -0.356 118.368 118.700 0.040 0.000 2.681 170 N HA -0.183 4.558 4.740 0.001 0.000 0.250 170 N C -0.651 174.844 175.510 -0.025 0.000 1.133 170 N CA 0.206 53.264 53.050 0.013 0.000 0.732 170 N CB -1.590 36.904 38.487 0.012 0.000 1.107 170 N HN 0.238 nan 8.380 nan 0.000 0.559 171 c N 0.938 119.522 118.600 -0.026 0.000 2.652 171 c HA 0.573 5.144 4.570 0.001 0.000 0.412 171 c C 1.172 175.035 174.090 -0.377 0.000 1.294 171 c CA -0.282 55.926 56.329 -0.202 0.000 2.127 171 c CB 0.166 42.563 42.510 -0.188 0.000 2.691 171 c HN 0.449 nan 8.230 nan 0.000 0.615 172 A N 2.488 124.953 122.820 -0.592 0.000 2.414 172 A HA 0.824 5.144 4.320 0.001 0.000 0.306 172 A C -1.529 175.665 177.584 -0.650 0.000 1.054 172 A CA -0.375 51.395 52.037 -0.444 0.000 0.724 172 A CB 0.740 19.588 19.000 -0.253 0.000 1.267 172 A HN 0.796 nan 8.150 nan 0.000 0.418 173 Y N 0.321 120.554 120.300 -0.113 0.000 2.462 173 Y HA 0.435 4.985 4.550 0.001 0.000 0.346 173 Y C -0.188 175.621 175.900 -0.152 0.000 0.976 173 Y CA -0.803 57.192 58.100 -0.174 0.000 1.044 173 Y CB 2.068 40.556 38.460 0.047 0.000 1.230 173 Y HN 0.656 nan 8.280 nan 0.000 0.455 174 D N 1.902 122.249 120.400 -0.087 0.000 2.494 174 D HA 0.122 4.762 4.640 0.001 0.000 0.217 174 D C 0.309 176.613 176.300 0.007 0.000 1.153 174 D CA 0.167 54.145 54.000 -0.036 0.000 0.954 174 D CB 0.102 40.875 40.800 -0.046 0.000 1.034 174 D HN 0.549 nan 8.370 nan 0.000 0.518 175 N N 1.921 120.645 118.700 0.040 0.000 2.149 175 N HA -0.140 4.600 4.740 0.001 0.000 0.188 175 N C 0.944 176.448 175.510 -0.011 0.000 1.019 175 N CA 0.881 53.943 53.050 0.019 0.000 0.857 175 N CB 0.178 38.686 38.487 0.036 0.000 0.997 175 N HN 0.470 nan 8.380 nan 0.000 0.426 176 D N -0.616 119.775 120.400 -0.014 0.000 2.117 176 D HA -0.132 4.509 4.640 0.001 0.000 0.197 176 D C 1.897 178.173 176.300 -0.039 0.000 0.987 176 D CA 1.021 55.004 54.000 -0.027 0.000 0.829 176 D CB -0.441 40.342 40.800 -0.028 0.000 0.961 176 D HN 0.245 nan 8.370 nan 0.000 0.460 177 S N 0.508 116.176 115.700 -0.053 0.000 2.368 177 S HA -0.111 4.360 4.470 0.001 0.000 0.225 177 S C 2.269 176.837 174.600 -0.053 0.000 1.030 177 S CA 0.551 58.689 58.200 -0.103 0.000 0.999 177 S CB -0.370 62.692 63.200 -0.230 0.000 0.844 177 S HN 0.186 nan 8.310 nan 0.000 0.459 178 L N 0.761 121.996 121.223 0.020 0.000 2.046 178 L HA -0.104 4.236 4.340 0.001 0.000 0.208 178 L C 2.858 179.737 176.870 0.016 0.000 1.077 178 L CA 1.670 56.545 54.840 0.059 0.000 0.747 178 L CB -0.441 41.647 42.059 0.048 0.000 0.896 178 L HN 0.336 nan 8.230 nan 0.000 0.432 179 K N -0.221 120.170 120.400 -0.015 0.000 2.057 179 K HA -0.145 4.175 4.320 0.001 0.000 0.207 179 K C 2.327 178.920 176.600 -0.012 0.000 1.049 179 K CA 1.742 58.016 56.287 -0.021 0.000 0.931 179 K CB -0.183 32.295 32.500 -0.036 0.000 0.714 179 K HN 0.376 nan 8.250 nan 0.000 0.440 180 S N 1.256 116.944 115.700 -0.020 0.000 2.402 180 S HA -0.064 4.406 4.470 0.001 0.000 0.229 180 S C 1.993 176.587 174.600 -0.010 0.000 1.021 180 S CA 0.688 58.876 58.200 -0.019 0.000 0.974 180 S CB -0.488 62.692 63.200 -0.032 0.000 0.800 180 S HN 0.180 nan 8.310 nan 0.000 0.484 181 L N 0.807 122.027 121.223 -0.006 0.000 2.265 181 L HA 0.010 4.351 4.340 0.001 0.000 0.215 181 L C 2.357 179.253 176.870 0.043 0.000 1.117 181 L CA 0.760 55.611 54.840 0.018 0.000 0.782 181 L CB -0.630 41.454 42.059 0.041 0.000 0.914 181 L HN 0.341 nan 8.230 nan 0.000 0.441 182 L N -0.304 120.943 121.223 0.040 0.000 2.187 182 L HA -0.213 4.127 4.340 0.001 0.000 0.213 182 L C 2.594 179.486 176.870 0.036 0.000 1.100 182 L CA 1.857 56.725 54.840 0.047 0.000 0.765 182 L CB -0.840 41.243 42.059 0.041 0.000 0.904 182 L HN 0.473 nan 8.230 nan 0.000 0.437 183 T N -4.173 110.395 114.554 0.023 0.000 3.100 183 T HA 0.054 4.404 4.350 0.001 0.000 0.253 183 T C 0.981 175.694 174.700 0.020 0.000 1.118 183 T CA -0.053 62.058 62.100 0.017 0.000 1.058 183 T CB 0.181 69.054 68.868 0.008 0.000 0.953 183 T HN -0.026 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.417 120.400 0.028 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.305 56.287 0.030 0.000 0.838 184 K CB 0.000 32.517 32.500 0.028 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543