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 1a0j_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcRKN SASYQASLQX XSGYHFcGGS LISSTWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIAV NEGTEQFIDS VKVIMHPSYN SRNLDNDIML IKLSKPASLN DATA SEQUENCE SYVSTVALPS XScASXSGTR cLVSGWGNLS GSSSNYPDTL RcLDLPILSS DATA SEQUENCE SScNSAYPGQ ITSNMFcAFM EGKDScQGDS GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GYXGcQRNKP GVYTKVcNYR SWISSTMSSN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.107 176.117 -0.016 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.007 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 3.862 123.782 119.914 0.011 0.000 2.394 17 V HA 0.645 4.765 4.120 -0.000 0.000 0.282 17 V C 1.017 177.120 176.094 0.015 0.000 1.031 17 V CA 0.414 62.717 62.300 0.005 0.000 0.881 17 V CB 1.251 33.086 31.823 0.020 0.000 0.982 17 V HN 1.136 nan 8.190 nan 0.000 0.451 18 G N 3.704 112.505 108.800 0.001 0.000 2.221 18 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.265 18 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.265 18 G C 0.428 175.344 174.900 0.027 0.000 1.041 18 G CA 0.260 45.360 45.100 -0.000 0.000 0.807 18 G HN 1.288 nan 8.290 nan 0.000 0.502 19 G N -0.847 107.966 108.800 0.022 0.000 2.828 19 G HA2 0.921 4.881 3.960 -0.000 0.000 0.244 19 G HA3 0.921 4.881 3.960 -0.000 0.000 0.244 19 G C -0.433 174.517 174.900 0.082 0.000 1.365 19 G CA -0.482 44.629 45.100 0.019 0.000 1.041 19 G HN 1.296 nan 8.290 nan 0.000 0.560 20 Y N -2.198 118.093 120.300 -0.015 0.000 2.581 20 Y HA 0.675 5.225 4.550 -0.000 0.000 0.345 20 Y C -0.367 175.517 175.900 -0.026 0.000 1.036 20 Y CA -1.499 56.593 58.100 -0.015 0.000 1.042 20 Y CB 0.855 39.311 38.460 -0.006 0.000 1.289 20 Y HN 0.483 nan 8.280 nan 0.000 0.471 21 E N 1.576 121.834 120.200 0.098 0.000 2.376 21 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 21 E C -0.676 175.964 176.600 0.067 0.000 1.009 21 E CA -0.377 56.032 56.400 0.015 0.000 0.902 21 E CB 0.531 30.269 29.700 0.063 0.000 0.972 21 E HN 0.620 nan 8.360 nan 0.000 0.439 22 c N 3.956 122.513 118.600 -0.072 0.000 2.662 22 c HA 0.127 4.697 4.570 -0.000 0.000 0.420 22 c C 0.868 175.069 174.090 0.184 0.000 1.314 22 c CA -0.845 55.496 56.329 0.021 0.000 1.963 22 c CB -0.484 41.953 42.510 -0.121 0.000 2.686 22 c HN 0.596 nan 8.230 nan 0.000 0.609 23 R N 2.161 122.783 120.500 0.204 0.000 2.694 23 R HA 0.061 4.401 4.340 -0.000 0.000 0.268 23 R C 1.142 177.535 176.300 0.156 0.000 1.061 23 R CA -0.099 56.096 56.100 0.159 0.000 1.133 23 R CB 0.247 30.613 30.300 0.110 0.000 1.020 23 R HN 0.704 nan 8.270 nan 0.000 0.475 24 K N 1.643 122.075 120.400 0.053 0.000 2.089 24 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 24 K C 1.427 177.884 176.600 -0.238 0.000 1.048 24 K CA 2.114 58.331 56.287 -0.117 0.000 0.926 24 K CB -0.128 32.368 32.500 -0.007 0.000 0.714 24 K HN 0.645 nan 8.250 nan 0.000 0.448 25 N N 0.085 118.715 118.700 -0.116 0.000 2.463 25 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 25 N C -0.163 175.308 175.510 -0.064 0.000 1.078 25 N CA 0.242 53.210 53.050 -0.137 0.000 0.902 25 N CB 0.077 38.505 38.487 -0.099 0.000 0.970 25 N HN -0.077 nan 8.380 nan 0.000 0.451 26 S N 0.206 115.919 115.700 0.022 0.000 2.601 26 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 26 S C 0.642 175.259 174.600 0.028 0.000 1.305 26 S CA -0.026 58.205 58.200 0.051 0.000 1.022 26 S CB 1.204 64.463 63.200 0.100 0.000 0.940 26 S HN 0.585 nan 8.310 nan 0.000 0.525 27 A N 1.262 123.984 122.820 -0.164 0.000 2.745 27 A HA -0.183 4.137 4.320 -0.000 0.000 0.296 27 A C 1.310 178.545 177.584 -0.582 0.000 1.500 27 A CA 0.766 52.419 52.037 -0.639 0.000 0.766 27 A CB -2.439 16.314 19.000 -0.411 0.000 1.030 27 A HN 1.185 nan 8.150 nan 0.000 0.489 28 S N -1.177 114.305 115.700 -0.363 0.000 2.607 28 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 28 S C 1.167 175.719 174.600 -0.080 0.000 0.969 28 S CA 0.976 59.106 58.200 -0.117 0.000 0.927 28 S CB -0.682 62.495 63.200 -0.037 0.000 0.772 28 S HN 1.462 nan 8.310 nan 0.000 0.533 29 Y N 0.807 121.168 120.300 0.101 0.000 2.529 29 Y HA 0.432 4.982 4.550 -0.000 0.000 0.290 29 Y C 0.895 176.855 175.900 0.099 0.000 1.177 29 Y CA -1.003 57.151 58.100 0.089 0.000 1.305 29 Y CB -0.839 37.660 38.460 0.065 0.000 1.047 29 Y HN 0.213 nan 8.280 nan 0.000 0.522 30 Q N 2.337 122.113 119.800 -0.039 0.000 2.297 30 Q HA 0.534 4.874 4.340 -0.000 0.000 0.267 30 Q C -0.702 175.413 176.000 0.191 0.000 1.006 30 Q CA 0.071 55.926 55.803 0.086 0.000 0.896 30 Q CB 0.856 29.544 28.738 -0.082 0.000 1.186 30 Q HN 0.474 nan 8.270 nan 0.000 0.392 31 A N 3.333 126.271 122.820 0.196 0.000 2.354 31 A HA 0.824 5.144 4.320 -0.000 0.000 0.321 31 A C -0.910 176.766 177.584 0.154 0.000 1.125 31 A CA -0.696 51.436 52.037 0.158 0.000 0.799 31 A CB 1.629 20.682 19.000 0.088 0.000 1.293 31 A HN 0.781 nan 8.150 nan 0.000 0.452 32 S N 0.412 116.137 115.700 0.041 0.000 2.532 32 S HA 0.746 5.216 4.470 -0.000 0.000 0.301 32 S C -0.720 173.742 174.600 -0.231 0.000 1.083 32 S CA -0.572 57.541 58.200 -0.144 0.000 1.025 32 S CB 1.117 64.206 63.200 -0.185 0.000 1.056 32 S HN 0.553 nan 8.310 nan 0.000 0.494 33 L N 2.028 123.040 121.223 -0.351 0.000 2.365 33 L HA 0.526 4.866 4.340 -0.000 0.000 0.273 33 L C 0.060 176.764 176.870 -0.276 0.000 1.000 33 L CA -0.685 53.995 54.840 -0.267 0.000 0.819 33 L CB 1.476 43.401 42.059 -0.222 0.000 1.284 33 L HN 0.574 nan 8.230 nan 0.000 0.418 38 G N 2.162 110.841 108.800 -0.202 0.000 2.595 38 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.297 38 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.297 38 G C 0.165 174.746 174.900 -0.531 0.000 1.181 38 G CA 1.061 45.991 45.100 -0.284 0.000 0.963 38 G HN 0.688 nan 8.290 nan 0.000 0.541 39 Y N 1.304 121.609 120.300 0.008 0.000 2.481 39 Y HA 0.432 4.982 4.550 -0.000 0.000 0.247 39 Y C 1.285 177.216 175.900 0.050 0.000 1.151 39 Y CA 0.393 58.499 58.100 0.010 0.000 1.238 39 Y CB 0.254 38.719 38.460 0.007 0.000 1.179 39 Y HN 0.718 nan 8.280 nan 0.000 0.524 40 H N 0.116 119.231 119.070 0.074 0.000 2.505 40 H HA 0.312 4.868 4.556 -0.000 0.000 0.351 40 H C -1.198 174.174 175.328 0.073 0.000 1.151 40 H CA -1.167 54.930 56.048 0.081 0.000 1.339 40 H CB 0.633 30.431 29.762 0.060 0.000 1.483 40 H HN 0.021 nan 8.280 nan 0.000 0.558 41 F N 4.179 123.644 119.950 -0.808 0.000 2.458 41 F HA 0.556 5.083 4.527 -0.000 0.000 0.336 41 F C -1.286 174.195 175.800 -0.531 0.000 1.114 41 F CA -0.537 57.155 58.000 -0.513 0.000 0.987 41 F CB 0.699 39.498 39.000 -0.336 0.000 1.130 41 F HN 0.610 nan 8.300 nan 0.000 0.458 42 c N 3.277 121.293 118.600 -0.972 0.000 3.241 42 c HA 0.828 5.397 4.570 -0.000 0.000 0.312 42 c C 0.546 174.175 174.090 -0.769 0.000 1.350 42 c CA -0.586 55.365 56.329 -0.630 0.000 1.415 42 c CB 1.397 43.753 42.510 -0.257 0.000 1.770 42 c HN 1.121 nan 8.230 nan 0.000 0.466 43 G N -0.084 108.498 108.800 -0.364 0.000 2.537 43 G HA2 0.752 4.712 3.960 -0.000 0.000 0.297 43 G HA3 0.752 4.712 3.960 -0.000 0.000 0.297 43 G C -0.162 174.687 174.900 -0.085 0.000 1.310 43 G CA 0.287 45.295 45.100 -0.153 0.000 1.027 43 G HN 1.366 nan 8.290 nan 0.000 0.505 44 G N -1.774 107.034 108.800 0.013 0.000 2.548 44 G HA2 0.652 4.612 3.960 -0.000 0.000 0.301 44 G HA3 0.652 4.612 3.960 -0.000 0.000 0.301 44 G C -0.997 173.969 174.900 0.109 0.000 1.349 44 G CA 0.326 45.448 45.100 0.038 0.000 0.792 44 G HN 1.531 nan 8.290 nan 0.000 0.481 45 S N -1.155 114.619 115.700 0.123 0.000 2.540 45 S HA 0.648 5.118 4.470 -0.000 0.000 0.275 45 S C -1.277 173.417 174.600 0.158 0.000 1.123 45 S CA -0.693 57.619 58.200 0.186 0.000 0.907 45 S CB 1.978 65.292 63.200 0.189 0.000 1.081 45 S HN 1.125 nan 8.310 nan 0.000 0.476 46 L N 3.144 124.481 121.223 0.190 0.000 2.313 46 L HA 0.515 4.855 4.340 -0.000 0.000 0.282 46 L C 0.615 177.569 176.870 0.140 0.000 1.092 46 L CA -0.246 54.690 54.840 0.160 0.000 0.831 46 L CB 0.320 42.476 42.059 0.161 0.000 1.159 46 L HN 0.856 nan 8.230 nan 0.000 0.442 47 I N 0.968 121.614 120.570 0.128 0.000 4.057 47 I HA 0.388 4.558 4.170 -0.000 0.000 0.334 47 I C 0.401 176.578 176.117 0.100 0.000 1.308 47 I CA 0.175 61.530 61.300 0.091 0.000 1.125 47 I CB 0.006 38.042 38.000 0.060 0.000 1.034 47 I HN 0.589 nan 8.210 nan 0.000 0.401 48 S N 0.137 115.923 115.700 0.142 0.000 2.636 48 S HA 0.266 4.735 4.470 -0.000 0.000 0.268 48 S C 0.635 175.317 174.600 0.137 0.000 1.159 48 S CA 0.010 58.294 58.200 0.140 0.000 0.815 48 S CB 1.061 64.371 63.200 0.184 0.000 1.130 48 S HN 0.221 nan 8.310 nan 0.000 0.471 49 S N 0.144 115.909 115.700 0.109 0.000 2.447 49 S HA -0.036 4.434 4.470 -0.000 0.000 0.233 49 S C 1.383 176.012 174.600 0.048 0.000 1.006 49 S CA 1.529 59.773 58.200 0.075 0.000 0.957 49 S CB -1.165 62.069 63.200 0.056 0.000 0.773 49 S HN 1.344 nan 8.310 nan 0.000 0.507 50 T N -4.495 110.093 114.554 0.058 0.000 3.040 50 T HA 0.368 4.718 4.350 -0.000 0.000 0.266 50 T C -0.334 174.246 174.700 -0.201 0.000 1.005 50 T CA -0.673 61.366 62.100 -0.102 0.000 0.906 50 T CB -0.245 68.511 68.868 -0.187 0.000 1.082 50 T HN 0.455 nan 8.240 nan 0.000 0.531 51 W N 0.848 122.148 121.300 -0.000 0.000 2.736 51 W HA 0.706 5.366 4.660 -0.000 0.000 0.335 51 W C -1.192 175.330 176.519 0.004 0.000 1.059 51 W CA -0.924 56.415 57.345 -0.009 0.000 1.226 51 W CB 1.937 31.380 29.460 -0.029 0.000 1.416 51 W HN -0.188 nan 8.180 nan 0.000 0.505 52 V N 4.160 124.230 119.914 0.260 0.000 2.604 52 V HA 0.536 4.656 4.120 -0.000 0.000 0.305 52 V C -0.551 175.642 176.094 0.164 0.000 1.043 52 V CA -1.131 61.266 62.300 0.162 0.000 0.888 52 V CB 1.582 33.456 31.823 0.086 0.000 0.995 52 V HN 0.359 nan 8.190 nan 0.000 0.429 53 V N 3.500 123.488 119.914 0.124 0.000 2.547 53 V HA 0.948 5.068 4.120 -0.000 0.000 0.299 53 V C -0.229 175.906 176.094 0.068 0.000 1.040 53 V CA 0.411 62.774 62.300 0.104 0.000 0.913 53 V CB 1.890 33.768 31.823 0.091 0.000 0.992 53 V HN 0.963 nan 8.190 nan 0.000 0.449 54 S N 3.547 119.274 115.700 0.045 0.000 2.880 54 S HA 0.890 5.360 4.470 -0.000 0.000 0.308 54 S C -0.425 174.150 174.600 -0.041 0.000 1.195 54 S CA -0.166 58.030 58.200 -0.006 0.000 0.866 54 S CB 1.502 64.683 63.200 -0.031 0.000 1.254 54 S HN 1.868 nan 8.310 nan 0.000 0.571 55 A N 0.589 123.338 122.820 -0.118 0.000 2.301 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.312 55 A C 1.036 178.475 177.584 -0.242 0.000 1.182 55 A CA 0.116 52.042 52.037 -0.185 0.000 0.826 55 A CB 0.594 19.407 19.000 -0.312 0.000 1.134 55 A HN 1.302 nan 8.150 nan 0.000 0.501 56 A N 1.256 123.889 122.820 -0.312 0.000 2.070 56 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 56 A C 1.686 178.946 177.584 -0.539 0.000 1.159 56 A CA 1.723 53.461 52.037 -0.498 0.000 0.656 56 A CB -0.961 17.476 19.000 -0.938 0.000 0.800 56 A HN 1.071 nan 8.150 nan 0.000 0.453 57 H N -2.473 116.354 119.070 -0.405 0.000 2.559 57 H HA 0.012 4.568 4.556 -0.000 0.000 0.273 57 H C 0.994 176.306 175.328 -0.028 0.000 1.000 57 H CA 1.128 57.100 56.048 -0.126 0.000 1.195 57 H CB -0.484 29.310 29.762 0.053 0.000 1.368 57 H HN 0.404 nan 8.280 nan 0.000 0.592 58 c N 1.275 119.772 118.600 -0.172 0.000 2.693 58 c HA 0.117 4.687 4.570 -0.000 0.000 0.286 58 c C 0.686 174.787 174.090 0.019 0.000 1.277 58 c CA -0.823 55.478 56.329 -0.047 0.000 1.705 58 c CB -2.362 40.092 42.510 -0.094 0.000 1.879 58 c HN 0.545 nan 8.230 nan 0.000 0.607 59 Y N 2.736 122.985 120.300 -0.085 0.000 2.702 59 Y HA 0.339 4.889 4.550 -0.000 0.000 0.336 59 Y C 0.208 176.098 175.900 -0.016 0.000 1.235 59 Y CA 1.023 59.092 58.100 -0.053 0.000 1.492 59 Y CB 0.193 38.619 38.460 -0.057 0.000 1.308 59 Y HN 0.136 nan 8.280 nan 0.000 0.589 60 K N 1.635 121.510 120.400 -0.875 0.000 2.551 60 K HA 0.265 4.585 4.320 -0.000 0.000 0.269 60 K C 0.252 176.189 176.600 -1.105 0.000 0.949 60 K CA -0.043 55.707 56.287 -0.895 0.000 0.849 60 K CB 1.780 34.068 32.500 -0.354 0.000 1.411 60 K HN 0.526 nan 8.250 nan 0.000 0.432 61 S N 1.461 116.723 115.700 -0.729 0.000 2.481 61 S HA 0.073 4.543 4.470 -0.000 0.000 0.231 61 S C 0.415 174.898 174.600 -0.195 0.000 0.996 61 S CA 0.510 58.511 58.200 -0.332 0.000 0.942 61 S CB -0.028 63.138 63.200 -0.057 0.000 0.768 61 S HN 0.447 nan 8.310 nan 0.000 0.520 62 R N 0.187 120.563 120.500 -0.206 0.000 2.502 62 R HA 0.666 5.006 4.340 -0.000 0.000 0.300 62 R C -1.539 174.657 176.300 -0.172 0.000 0.984 62 R CA -0.388 55.623 56.100 -0.148 0.000 0.882 62 R CB 1.485 31.721 30.300 -0.107 0.000 1.180 62 R HN 0.298 nan 8.270 nan 0.000 0.444 63 I N 2.122 122.599 120.570 -0.155 0.000 2.545 63 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 63 I C -0.472 175.557 176.117 -0.146 0.000 1.040 63 I CA -0.843 60.361 61.300 -0.160 0.000 1.068 63 I CB 2.427 40.338 38.000 -0.148 0.000 1.251 63 I HN 0.416 nan 8.210 nan 0.000 0.424 64 Q N 4.821 124.518 119.800 -0.172 0.000 2.314 64 Q HA 0.517 4.856 4.340 -0.000 0.000 0.259 64 Q C -1.532 174.352 176.000 -0.193 0.000 0.951 64 Q CA -0.612 55.089 55.803 -0.170 0.000 0.909 64 Q CB 1.841 30.457 28.738 -0.204 0.000 1.236 64 Q HN 0.511 nan 8.270 nan 0.000 0.444 65 V N 4.841 124.670 119.914 -0.142 0.000 2.481 65 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 65 V C -0.200 175.818 176.094 -0.126 0.000 1.042 65 V CA -0.493 61.735 62.300 -0.121 0.000 0.928 65 V CB 1.431 33.218 31.823 -0.061 0.000 0.986 65 V HN 0.775 nan 8.190 nan 0.000 0.462 66 R N 4.787 125.197 120.500 -0.150 0.000 2.445 66 R HA 0.817 5.157 4.340 -0.000 0.000 0.308 66 R C -1.104 175.229 176.300 0.054 0.000 0.961 66 R CA -0.484 55.547 56.100 -0.116 0.000 0.862 66 R CB 1.621 31.709 30.300 -0.355 0.000 1.144 66 R HN 0.574 nan 8.270 nan 0.000 0.447 70 E N -0.238 120.148 120.200 0.311 0.000 2.212 70 E HA 0.635 4.985 4.350 -0.000 0.000 0.268 70 E C -0.010 176.938 176.600 0.580 0.000 0.902 70 E CA -0.795 55.810 56.400 0.341 0.000 0.779 70 E CB 1.436 31.287 29.700 0.252 0.000 1.172 70 E HN 0.235 nan 8.360 nan 0.000 0.409 71 H N 2.229 121.491 119.070 0.320 0.000 2.735 71 H HA 0.138 4.693 4.556 -0.000 0.000 0.250 71 H C -0.093 175.495 175.328 0.433 0.000 0.948 71 H CA -0.224 56.038 56.048 0.357 0.000 1.137 71 H CB 1.002 30.873 29.762 0.182 0.000 1.440 71 H HN 0.333 nan 8.280 nan 0.000 0.444 72 N N 2.103 121.032 118.700 0.381 0.000 2.501 72 N HA 0.070 4.810 4.740 -0.000 0.000 0.245 72 N C 0.944 176.551 175.510 0.163 0.000 0.974 72 N CA -0.196 53.019 53.050 0.275 0.000 0.941 72 N CB 0.947 39.537 38.487 0.172 0.000 1.122 72 N HN 0.378 nan 8.380 nan 0.000 0.507 73 I N 0.892 121.497 120.570 0.059 0.000 3.111 73 I HA 0.109 4.279 4.170 -0.000 0.000 0.272 73 I C 1.476 177.548 176.117 -0.074 0.000 1.268 73 I CA 0.446 61.663 61.300 -0.138 0.000 1.467 73 I CB 0.033 37.727 38.000 -0.511 0.000 1.087 73 I HN 0.301 nan 8.210 nan 0.000 0.467 74 A N 1.625 124.433 122.820 -0.020 0.000 2.016 74 A HA 0.242 4.561 4.320 -0.000 0.000 0.217 74 A C 1.261 178.848 177.584 0.005 0.000 1.162 74 A CA 1.195 53.224 52.037 -0.013 0.000 0.662 74 A CB -0.433 18.570 19.000 0.005 0.000 0.812 74 A HN 0.408 nan 8.150 nan 0.000 0.450 75 V N -2.911 117.016 119.914 0.022 0.000 3.126 75 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 75 V C -0.568 175.536 176.094 0.016 0.000 1.138 75 V CA -1.271 61.040 62.300 0.018 0.000 1.034 75 V CB 1.387 33.222 31.823 0.020 0.000 1.075 75 V HN 0.232 nan 8.190 nan 0.000 0.442 76 N N 0.587 119.285 118.700 -0.003 0.000 2.488 76 N HA 0.308 5.048 4.740 -0.000 0.000 0.274 76 N C 0.176 175.670 175.510 -0.028 0.000 1.111 76 N CA 0.139 53.175 53.050 -0.024 0.000 0.974 76 N CB 1.294 39.755 38.487 -0.043 0.000 1.089 76 N HN 0.864 nan 8.380 nan 0.000 0.465 77 E N 1.545 121.718 120.200 -0.046 0.000 2.601 77 E HA 0.216 4.566 4.350 -0.000 0.000 0.219 77 E C 0.828 177.347 176.600 -0.134 0.000 0.964 77 E CA 0.173 56.529 56.400 -0.075 0.000 1.050 77 E CB 0.439 30.099 29.700 -0.065 0.000 1.068 77 E HN 0.859 nan 8.360 nan 0.000 0.496 78 G N 1.603 110.330 108.800 -0.123 0.000 2.267 78 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.257 78 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.257 78 G C 1.347 176.149 174.900 -0.164 0.000 0.998 78 G CA 1.173 46.191 45.100 -0.136 0.000 0.620 78 G HN 0.398 nan 8.290 nan 0.000 0.529 79 T N -1.039 113.387 114.554 -0.212 0.000 3.100 79 T HA 0.419 4.769 4.350 -0.000 0.000 0.253 79 T C 0.746 175.403 174.700 -0.072 0.000 1.118 79 T CA 0.933 62.904 62.100 -0.215 0.000 1.058 79 T CB 0.398 68.975 68.868 -0.484 0.000 0.953 79 T HN 0.478 nan 8.240 nan 0.000 0.515 80 E N 1.763 121.929 120.200 -0.057 0.000 2.398 80 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 80 E C -0.193 176.406 176.600 -0.002 0.000 1.046 80 E CA 0.248 56.658 56.400 0.017 0.000 0.908 80 E CB 0.426 30.119 29.700 -0.012 0.000 0.963 80 E HN 0.461 nan 8.360 nan 0.000 0.431 81 Q N 1.748 121.627 119.800 0.131 0.000 2.274 81 Q HA 0.371 4.711 4.340 -0.000 0.000 0.268 81 Q C -1.329 174.873 176.000 0.337 0.000 1.015 81 Q CA -0.629 55.248 55.803 0.123 0.000 0.775 81 Q CB 1.309 30.105 28.738 0.097 0.000 1.256 81 Q HN 0.362 nan 8.270 nan 0.000 0.442 82 F N 3.366 123.302 119.950 -0.023 0.000 2.402 82 F HA 0.563 5.090 4.527 -0.000 0.000 0.355 82 F C -0.088 175.689 175.800 -0.038 0.000 1.123 82 F CA -1.146 56.833 58.000 -0.035 0.000 1.021 82 F CB 0.820 39.795 39.000 -0.043 0.000 1.160 82 F HN 0.344 nan 8.300 nan 0.000 0.451 83 I N 3.476 124.108 120.570 0.103 0.000 2.533 83 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 83 I C -0.508 175.597 176.117 -0.020 0.000 1.056 83 I CA -0.803 60.517 61.300 0.033 0.000 1.057 83 I CB 2.173 40.182 38.000 0.014 0.000 1.240 83 I HN 0.345 nan 8.210 nan 0.000 0.423 84 D N 3.898 124.278 120.400 -0.033 0.000 2.313 84 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 84 D C 0.112 176.363 176.300 -0.082 0.000 1.094 84 D CA -0.003 53.959 54.000 -0.063 0.000 0.925 84 D CB 1.607 42.374 40.800 -0.055 0.000 1.188 84 D HN 0.557 nan 8.370 nan 0.000 0.430 85 S N -0.237 115.406 115.700 -0.095 0.000 2.593 85 S HA 0.151 4.621 4.470 -0.000 0.000 0.269 85 S C 0.549 175.086 174.600 -0.105 0.000 1.334 85 S CA -0.735 57.399 58.200 -0.110 0.000 1.015 85 S CB 1.749 64.889 63.200 -0.101 0.000 0.912 85 S HN 0.322 nan 8.310 nan 0.000 0.541 86 V N 0.776 120.612 119.914 -0.130 0.000 3.484 86 V HA 0.423 4.543 4.120 -0.000 0.000 0.252 86 V C -0.156 175.886 176.094 -0.086 0.000 1.282 86 V CA 0.602 62.839 62.300 -0.106 0.000 1.104 86 V CB -0.178 31.568 31.823 -0.128 0.000 0.868 86 V HN 0.891 nan 8.190 nan 0.000 0.457 87 K N 0.081 120.416 120.400 -0.108 0.000 2.468 87 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 87 K C -1.716 174.890 176.600 0.011 0.000 0.932 87 K CA -0.513 55.753 56.287 -0.035 0.000 0.794 87 K CB 3.028 35.508 32.500 -0.034 0.000 1.241 87 K HN -0.042 nan 8.250 nan 0.000 0.428 88 V N 4.317 124.292 119.914 0.102 0.000 2.483 88 V HA 0.466 4.586 4.120 -0.000 0.000 0.297 88 V C -0.706 175.534 176.094 0.244 0.000 1.027 88 V CA -0.695 61.709 62.300 0.173 0.000 0.855 88 V CB 1.420 33.350 31.823 0.179 0.000 0.995 88 V HN 0.641 nan 8.190 nan 0.000 0.424 89 I N 5.510 126.232 120.570 0.254 0.000 2.466 89 I HA 0.399 4.569 4.170 -0.000 0.000 0.279 89 I C 0.101 176.398 176.117 0.301 0.000 1.033 89 I CA -0.200 61.254 61.300 0.256 0.000 1.123 89 I CB 1.462 39.614 38.000 0.252 0.000 1.237 89 I HN 0.451 nan 8.210 nan 0.000 0.460 90 M N 4.239 123.941 119.600 0.170 0.000 2.240 90 M HA 0.181 4.661 4.480 -0.000 0.000 0.333 90 M C 0.662 177.046 176.300 0.140 0.000 1.110 90 M CA -0.181 55.175 55.300 0.093 0.000 1.173 90 M CB 0.386 32.928 32.600 -0.096 0.000 1.458 90 M HN 0.483 nan 8.290 nan 0.000 0.458 91 H N 3.369 122.359 119.070 -0.133 0.000 3.001 91 H HA 0.007 4.563 4.556 -0.000 0.000 0.334 91 H C -1.850 173.360 175.328 -0.197 0.000 1.034 91 H CA -0.516 55.231 56.048 -0.502 0.000 1.420 91 H CB 0.835 30.190 29.762 -0.678 0.000 1.405 91 H HN 0.370 nan 8.280 nan 0.000 0.593 92 P HA -0.111 nan 4.420 nan 0.000 0.216 92 P C 0.614 177.866 177.300 -0.079 0.000 1.150 92 P CA 1.384 64.331 63.100 -0.254 0.000 0.843 92 P CB 0.310 31.837 31.700 -0.289 0.000 0.787 93 S N -2.469 113.270 115.700 0.065 0.000 2.583 93 S HA 0.104 4.574 4.470 -0.000 0.000 0.239 93 S C 0.088 174.773 174.600 0.142 0.000 0.966 93 S CA -0.581 57.699 58.200 0.133 0.000 0.973 93 S CB -0.946 62.341 63.200 0.145 0.000 0.794 93 S HN 0.107 nan 8.310 nan 0.000 0.463 94 Y N 3.809 124.137 120.300 0.046 0.000 2.810 94 Y HA 0.171 4.721 4.550 -0.000 0.000 0.332 94 Y C 0.042 175.927 175.900 -0.024 0.000 1.243 94 Y CA -0.307 57.787 58.100 -0.010 0.000 1.537 94 Y CB 0.115 38.559 38.460 -0.026 0.000 1.265 94 Y HN 0.099 nan 8.280 nan 0.000 0.572 95 N N 3.483 121.760 118.700 -0.705 0.000 2.483 95 N HA 0.108 4.848 4.740 -0.000 0.000 0.267 95 N C 0.133 175.133 175.510 -0.850 0.000 0.998 95 N CA 0.140 52.815 53.050 -0.625 0.000 0.918 95 N CB 1.290 39.600 38.487 -0.295 0.000 1.215 95 N HN 0.685 nan 8.380 nan 0.000 0.500 96 S N 3.064 118.268 115.700 -0.827 0.000 2.481 96 S HA -0.070 4.399 4.470 -0.000 0.000 0.231 96 S C 1.702 176.132 174.600 -0.283 0.000 0.996 96 S CA 0.388 58.291 58.200 -0.496 0.000 0.942 96 S CB 0.057 63.116 63.200 -0.236 0.000 0.768 96 S HN 0.639 nan 8.310 nan 0.000 0.520 97 R N 2.702 123.043 120.500 -0.264 0.000 2.066 97 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 97 R C 1.198 177.353 176.300 -0.242 0.000 1.131 97 R CA 1.800 57.776 56.100 -0.206 0.000 0.955 97 R CB -0.178 30.022 30.300 -0.168 0.000 0.851 97 R HN 0.705 nan 8.270 nan 0.000 0.432 98 N N -0.436 118.104 118.700 -0.267 0.000 2.160 98 N HA 0.022 4.762 4.740 -0.000 0.000 0.226 98 N C 0.081 175.376 175.510 -0.359 0.000 1.256 98 N CA -0.031 52.822 53.050 -0.329 0.000 0.890 98 N CB 0.187 38.533 38.487 -0.236 0.000 1.116 98 N HN 0.228 nan 8.380 nan 0.000 0.517 99 L N -0.153 120.918 121.223 -0.254 0.000 3.865 99 L HA -0.224 4.116 4.340 -0.000 0.000 0.408 99 L C -0.653 176.245 176.870 0.047 0.000 1.209 99 L CA 0.620 55.429 54.840 -0.052 0.000 0.940 99 L CB -1.797 40.221 42.059 -0.069 0.000 1.971 99 L HN 0.200 nan 8.230 nan 0.000 0.899 100 D N 1.542 121.922 120.400 -0.033 0.000 2.389 100 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 100 D C 0.979 177.322 176.300 0.071 0.000 1.128 100 D CA 0.408 54.423 54.000 0.025 0.000 0.884 100 D CB 0.401 41.187 40.800 -0.024 0.000 1.194 100 D HN 0.265 nan 8.370 nan 0.000 0.441 101 N N 2.594 121.337 118.700 0.072 0.000 2.756 101 N HA -0.225 4.514 4.740 -0.000 0.000 0.248 101 N C -0.959 174.551 175.510 0.001 0.000 1.062 101 N CA 0.394 53.410 53.050 -0.057 0.000 0.696 101 N CB -0.982 37.409 38.487 -0.161 0.000 0.946 101 N HN 0.509 nan 8.380 nan 0.000 0.548 102 D N 1.311 121.755 120.400 0.073 0.000 2.608 102 D HA 0.423 5.063 4.640 -0.000 0.000 0.224 102 D C 0.015 176.246 176.300 -0.114 0.000 1.123 102 D CA 0.079 54.123 54.000 0.073 0.000 1.030 102 D CB -0.211 40.720 40.800 0.218 0.000 1.093 102 D HN 0.495 nan 8.370 nan 0.000 0.497 103 I N 2.146 122.584 120.570 -0.220 0.000 2.827 103 I HA 0.438 4.608 4.170 -0.000 0.000 0.298 103 I C -1.558 174.528 176.117 -0.051 0.000 1.235 103 I CA -0.927 60.260 61.300 -0.189 0.000 1.021 103 I CB 1.618 39.372 38.000 -0.410 0.000 1.259 103 I HN 0.207 nan 8.210 nan 0.000 0.427 104 M N 7.036 126.684 119.600 0.079 0.000 2.520 104 M HA 0.579 5.059 4.480 -0.000 0.000 0.283 104 M C -2.415 174.020 176.300 0.225 0.000 1.237 104 M CA -0.710 54.712 55.300 0.203 0.000 0.885 104 M CB 2.397 35.053 32.600 0.094 0.000 1.727 104 M HN 0.456 nan 8.290 nan 0.000 0.468 105 L N 3.429 124.815 121.223 0.270 0.000 2.329 105 L HA 0.676 5.016 4.340 -0.000 0.000 0.279 105 L C -1.176 175.881 176.870 0.311 0.000 1.014 105 L CA -0.759 54.233 54.840 0.253 0.000 0.814 105 L CB 2.187 44.306 42.059 0.101 0.000 1.257 105 L HN 0.712 nan 8.230 nan 0.000 0.424 106 I N 3.185 123.926 120.570 0.285 0.000 2.418 106 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 106 I C -0.249 175.818 176.117 -0.083 0.000 1.008 106 I CA -0.504 60.858 61.300 0.103 0.000 1.104 106 I CB 1.882 39.903 38.000 0.036 0.000 1.264 106 I HN 0.472 nan 8.210 nan 0.000 0.438 107 K N 7.016 127.146 120.400 -0.451 0.000 2.211 107 K HA 0.553 4.873 4.320 -0.000 0.000 0.275 107 K C -0.882 175.422 176.600 -0.493 0.000 1.024 107 K CA -0.578 55.115 56.287 -0.991 0.000 0.887 107 K CB 0.973 32.695 32.500 -1.297 0.000 1.084 107 K HN 0.552 nan 8.250 nan 0.000 0.463 108 L N 3.143 124.115 121.223 -0.419 0.000 2.371 108 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 108 L C 1.676 178.421 176.870 -0.209 0.000 1.124 108 L CA -0.282 54.419 54.840 -0.230 0.000 0.816 108 L CB 1.486 43.452 42.059 -0.154 0.000 1.129 108 L HN 0.839 nan 8.230 nan 0.000 0.448 109 S N 1.128 116.745 115.700 -0.138 0.000 2.447 109 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 109 S C 0.386 174.933 174.600 -0.087 0.000 1.006 109 S CA 0.423 58.557 58.200 -0.109 0.000 0.957 109 S CB -0.282 62.872 63.200 -0.077 0.000 0.773 109 S HN 0.730 nan 8.310 nan 0.000 0.507 110 K N 0.756 121.111 120.400 -0.075 0.000 2.502 110 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 110 K C -3.496 173.075 176.600 -0.048 0.000 0.938 110 K CA -2.495 53.761 56.287 -0.052 0.000 0.819 110 K CB 1.512 33.994 32.500 -0.030 0.000 1.333 110 K HN -0.140 nan 8.250 nan 0.000 0.434 111 P HA 0.009 nan 4.420 nan 0.000 0.269 111 P C -0.509 176.793 177.300 0.004 0.000 1.209 111 P CA -0.164 62.926 63.100 -0.016 0.000 0.776 111 P CB 0.957 32.656 31.700 -0.002 0.000 0.876 112 A N 3.107 125.938 122.820 0.018 0.000 2.407 112 A HA 0.296 4.616 4.320 -0.000 0.000 0.248 112 A C 0.427 178.035 177.584 0.040 0.000 1.082 112 A CA -0.149 51.910 52.037 0.036 0.000 0.785 112 A CB -0.272 18.761 19.000 0.055 0.000 1.020 112 A HN 0.506 nan 8.150 nan 0.000 0.489 113 S N 1.929 117.655 115.700 0.043 0.000 2.416 113 S HA 0.379 4.849 4.470 -0.000 0.000 0.287 113 S C -0.047 174.588 174.600 0.058 0.000 1.139 113 S CA -0.306 57.920 58.200 0.043 0.000 1.058 113 S CB -0.095 63.127 63.200 0.037 0.000 0.967 113 S HN 0.496 nan 8.310 nan 0.000 0.495 114 L N 4.477 125.734 121.223 0.057 0.000 2.397 114 L HA 0.401 4.741 4.340 -0.000 0.000 0.271 114 L C 0.531 177.438 176.870 0.061 0.000 1.148 114 L CA -0.276 54.602 54.840 0.064 0.000 0.825 114 L CB 0.192 42.286 42.059 0.058 0.000 1.117 114 L HN 0.764 nan 8.230 nan 0.000 0.456 115 N N -0.958 117.783 118.700 0.069 0.000 3.622 115 N HA 0.159 4.899 4.740 -0.000 0.000 0.352 115 N C 0.183 175.711 175.510 0.029 0.000 1.559 115 N CA -0.194 52.895 53.050 0.065 0.000 0.801 115 N CB 0.188 38.743 38.487 0.113 0.000 2.399 115 N HN 0.264 nan 8.380 nan 0.000 0.545 116 S N -1.684 114.000 115.700 -0.027 0.000 2.414 116 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 116 S C 1.018 175.430 174.600 -0.314 0.000 1.022 116 S CA 0.760 58.817 58.200 -0.239 0.000 0.958 116 S CB -0.746 62.180 63.200 -0.456 0.000 0.797 116 S HN 0.531 nan 8.310 nan 0.000 0.493 117 Y N 1.103 121.401 120.300 -0.004 0.000 2.500 117 Y HA 0.450 5.000 4.550 -0.000 0.000 0.270 117 Y C 0.343 176.258 175.900 0.025 0.000 1.134 117 Y CA -0.320 57.773 58.100 -0.011 0.000 1.293 117 Y CB 0.453 38.906 38.460 -0.011 0.000 1.063 117 Y HN 0.040 nan 8.280 nan 0.000 0.534 118 V N 1.122 121.130 119.914 0.157 0.000 2.447 118 V HA 0.435 4.555 4.120 -0.000 0.000 0.292 118 V C -0.482 175.676 176.094 0.105 0.000 1.021 118 V CA -0.785 61.596 62.300 0.134 0.000 0.850 118 V CB 1.233 33.136 31.823 0.133 0.000 1.005 118 V HN 0.176 nan 8.190 nan 0.000 0.426 119 S N 2.462 118.232 115.700 0.116 0.000 2.697 119 S HA 0.860 5.330 4.470 -0.000 0.000 0.289 119 S C -0.226 174.478 174.600 0.173 0.000 1.149 119 S CA -0.562 57.712 58.200 0.123 0.000 0.850 119 S CB 2.254 65.522 63.200 0.113 0.000 1.151 119 S HN 0.780 nan 8.310 nan 0.000 0.491 120 T N -1.728 112.915 114.554 0.148 0.000 2.944 120 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 120 T C -0.373 174.402 174.700 0.125 0.000 1.010 120 T CA -0.767 61.418 62.100 0.141 0.000 1.025 120 T CB 1.362 70.287 68.868 0.095 0.000 1.079 120 T HN 0.944 nan 8.240 nan 0.000 0.516 121 V N 0.610 120.551 119.914 0.045 0.000 2.715 121 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 121 V C 0.124 176.179 176.094 -0.065 0.000 1.054 121 V CA -0.864 61.372 62.300 -0.107 0.000 0.928 121 V CB 1.312 32.871 31.823 -0.440 0.000 1.007 121 V HN 1.404 nan 8.190 nan 0.000 0.437 122 A N 5.902 128.680 122.820 -0.070 0.000 2.322 122 A HA 0.671 4.991 4.320 -0.000 0.000 0.269 122 A C -0.242 177.315 177.584 -0.045 0.000 1.094 122 A CA -0.490 51.523 52.037 -0.041 0.000 0.807 122 A CB 0.260 19.241 19.000 -0.032 0.000 1.047 122 A HN 0.893 nan 8.150 nan 0.000 0.487 123 L N 2.739 123.947 121.223 -0.025 0.000 2.436 123 L HA 0.295 4.635 4.340 -0.000 0.000 0.265 123 L C -1.697 175.165 176.870 -0.014 0.000 1.168 123 L CA -1.663 53.169 54.840 -0.012 0.000 0.815 123 L CB 0.713 42.769 42.059 -0.006 0.000 1.109 123 L HN 0.539 nan 8.230 nan 0.000 0.462 124 P HA 0.090 nan 4.420 nan 0.000 0.271 124 P C -0.791 176.502 177.300 -0.011 0.000 1.216 124 P CA -0.221 62.872 63.100 -0.012 0.000 0.776 124 P CB 1.173 32.871 31.700 -0.003 0.000 0.881 128 c N 2.236 120.801 118.600 -0.058 0.000 2.527 128 c HA 0.805 5.375 4.570 -0.000 0.000 0.396 128 c C 1.408 175.428 174.090 -0.116 0.000 1.289 128 c CA 0.153 56.429 56.329 -0.087 0.000 2.047 128 c CB -0.388 42.072 42.510 -0.082 0.000 2.568 128 c HN 1.045 nan 8.230 nan 0.000 0.573 129 A N 3.745 126.462 122.820 -0.171 0.000 2.351 129 A HA 0.579 4.899 4.320 -0.000 0.000 0.257 129 A C 0.555 178.021 177.584 -0.198 0.000 1.087 129 A CA -0.131 51.796 52.037 -0.183 0.000 0.798 129 A CB 0.252 19.114 19.000 -0.230 0.000 1.033 129 A HN 1.041 nan 8.150 nan 0.000 0.488 133 G N 0.957 109.712 108.800 -0.074 0.000 2.268 133 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.240 133 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.240 133 G C 0.284 175.144 174.900 -0.067 0.000 1.010 133 G CA 0.173 45.237 45.100 -0.060 0.000 0.618 133 G HN 1.419 nan 8.290 nan 0.000 0.516 134 T N 2.203 116.705 114.554 -0.088 0.000 2.908 134 T HA 0.350 4.700 4.350 -0.000 0.000 0.301 134 T C 0.665 175.317 174.700 -0.081 0.000 1.019 134 T CA 0.445 62.493 62.100 -0.086 0.000 1.152 134 T CB 1.001 69.798 68.868 -0.117 0.000 0.966 134 T HN 0.569 nan 8.240 nan 0.000 0.540 135 R N 1.994 122.463 120.500 -0.051 0.000 2.357 135 R HA 0.524 4.864 4.340 -0.000 0.000 0.296 135 R C -0.958 175.322 176.300 -0.032 0.000 1.052 135 R CA -0.463 55.618 56.100 -0.032 0.000 0.988 135 R CB 0.271 30.570 30.300 -0.001 0.000 1.025 135 R HN 0.720 nan 8.270 nan 0.000 0.469 136 c N 3.069 121.653 118.600 -0.027 0.000 3.285 136 c HA 0.561 5.131 4.570 -0.000 0.000 0.320 136 c C -1.282 172.814 174.090 0.009 0.000 1.411 136 c CA -0.950 55.363 56.329 -0.027 0.000 1.429 136 c CB 1.540 44.009 42.510 -0.069 0.000 1.812 136 c HN 0.776 nan 8.230 nan 0.000 0.454 137 L N 1.294 122.527 121.223 0.017 0.000 2.362 137 L HA 0.882 5.222 4.340 -0.000 0.000 0.275 137 L C -0.563 176.317 176.870 0.016 0.000 0.998 137 L CA -0.123 54.742 54.840 0.042 0.000 0.820 137 L CB 1.507 43.618 42.059 0.086 0.000 1.270 137 L HN 0.625 nan 8.230 nan 0.000 0.415 138 V N 4.325 124.236 119.914 -0.004 0.000 2.769 138 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 138 V C -0.697 175.379 176.094 -0.031 0.000 1.058 138 V CA 0.254 62.552 62.300 -0.003 0.000 0.952 138 V CB 2.334 34.158 31.823 0.002 0.000 1.019 138 V HN 1.048 nan 8.190 nan 0.000 0.445 139 S N 3.201 118.883 115.700 -0.031 0.000 2.556 139 S HA 1.012 5.482 4.470 -0.000 0.000 0.271 139 S C -0.404 174.113 174.600 -0.138 0.000 1.135 139 S CA -0.144 57.972 58.200 -0.141 0.000 0.858 139 S CB 1.645 64.731 63.200 -0.190 0.000 1.114 139 S HN 1.864 nan 8.310 nan 0.000 0.468 140 G N -0.058 108.594 108.800 -0.247 0.000 2.349 140 G HA2 0.440 4.400 3.960 -0.000 0.000 0.294 140 G HA3 0.440 4.400 3.960 -0.000 0.000 0.294 140 G C -1.449 173.329 174.900 -0.203 0.000 1.380 140 G CA -0.786 44.222 45.100 -0.154 0.000 0.811 140 G HN 0.637 nan 8.290 nan 0.000 0.519 141 W N 1.214 122.640 121.300 0.211 0.000 3.067 141 W HA 0.393 5.053 4.660 -0.000 0.000 0.417 141 W C 0.990 177.625 176.519 0.194 0.000 1.029 141 W CA -0.135 57.302 57.345 0.154 0.000 1.992 141 W CB 0.857 30.378 29.460 0.101 0.000 1.122 141 W HN 0.775 nan 8.180 nan 0.000 0.681 142 G N 1.068 110.097 108.800 0.382 0.000 2.588 142 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.278 142 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.278 142 G C 0.007 174.914 174.900 0.013 0.000 1.307 142 G CA -0.449 44.860 45.100 0.348 0.000 1.016 142 G HN -0.083 nan 8.290 nan 0.000 0.503 143 N N -0.844 117.684 118.700 -0.288 0.000 2.412 143 N HA -0.005 4.735 4.740 -0.000 0.000 0.254 143 N C 1.286 176.630 175.510 -0.277 0.000 1.232 143 N CA 0.023 52.662 53.050 -0.684 0.000 0.880 143 N CB 0.720 38.851 38.487 -0.594 0.000 1.076 143 N HN 0.309 nan 8.380 nan 0.000 0.458 144 L N 0.758 121.815 121.223 -0.276 0.000 2.567 144 L HA 0.121 4.461 4.340 -0.000 0.000 0.225 144 L C 0.310 177.124 176.870 -0.093 0.000 1.119 144 L CA 0.164 54.924 54.840 -0.132 0.000 0.871 144 L CB -0.192 41.806 42.059 -0.102 0.000 1.036 144 L HN 0.477 nan 8.230 nan 0.000 0.459 145 S N -2.010 113.624 115.700 -0.109 0.000 2.549 145 S HA 0.569 5.039 4.470 -0.000 0.000 0.280 145 S C 0.420 175.001 174.600 -0.032 0.000 1.109 145 S CA -0.317 57.850 58.200 -0.054 0.000 0.905 145 S CB 1.749 64.921 63.200 -0.046 0.000 1.081 145 S HN 0.027 nan 8.310 nan 0.000 0.477 146 G N 0.012 108.812 108.800 0.000 0.000 3.088 146 G HA2 0.269 4.229 3.960 -0.000 0.000 0.217 146 G HA3 0.269 4.229 3.960 -0.000 0.000 0.217 146 G C 0.587 175.504 174.900 0.028 0.000 1.159 146 G CA 0.266 45.380 45.100 0.024 0.000 0.760 146 G HN 0.984 nan 8.290 nan 0.000 0.550 147 S N -0.662 115.048 115.700 0.017 0.000 2.900 147 S HA 0.456 4.926 4.470 -0.000 0.000 0.253 147 S C 0.305 174.917 174.600 0.020 0.000 1.029 147 S CA 0.274 58.487 58.200 0.022 0.000 1.096 147 S CB 0.328 63.539 63.200 0.019 0.000 1.067 147 S HN 0.514 nan 8.310 nan 0.000 0.610 148 S N 0.064 115.772 115.700 0.014 0.000 2.615 148 S HA 0.621 5.091 4.470 -0.000 0.000 0.268 148 S C -1.133 173.476 174.600 0.014 0.000 1.146 148 S CA -0.794 57.418 58.200 0.020 0.000 0.818 148 S CB 1.057 64.265 63.200 0.013 0.000 1.111 148 S HN 0.054 nan 8.310 nan 0.000 0.465 149 S N 2.106 117.836 115.700 0.050 0.000 2.423 149 S HA 0.572 5.042 4.470 -0.000 0.000 0.317 149 S C -0.666 173.966 174.600 0.054 0.000 1.065 149 S CA -0.574 57.681 58.200 0.091 0.000 1.111 149 S CB -0.201 63.140 63.200 0.236 0.000 0.968 149 S HN 0.585 nan 8.310 nan 0.000 0.474 150 N N 2.680 121.302 118.700 -0.131 0.000 2.540 150 N HA 0.324 5.064 4.740 -0.000 0.000 0.275 150 N C -1.995 173.375 175.510 -0.233 0.000 1.053 150 N CA -0.376 52.625 53.050 -0.081 0.000 0.876 150 N CB 0.564 39.010 38.487 -0.069 0.000 1.284 150 N HN 0.406 nan 8.380 nan 0.000 0.518 151 Y N 2.916 123.222 120.300 0.011 0.000 2.360 151 Y HA 0.516 5.066 4.550 -0.000 0.000 0.337 151 Y C -1.540 174.371 175.900 0.018 0.000 1.039 151 Y CA -1.337 56.767 58.100 0.008 0.000 1.109 151 Y CB 1.546 39.987 38.460 -0.032 0.000 1.201 151 Y HN 0.398 nan 8.280 nan 0.000 0.458 152 P HA 0.213 nan 4.420 nan 0.000 0.282 152 P C -0.638 176.788 177.300 0.210 0.000 1.259 152 P CA -0.347 62.841 63.100 0.147 0.000 0.826 152 P CB 2.000 33.763 31.700 0.105 0.000 1.064 153 D N -0.646 119.857 120.400 0.171 0.000 2.277 153 D HA 0.005 4.645 4.640 -0.000 0.000 0.209 153 D C 0.711 177.204 176.300 0.321 0.000 0.970 153 D CA 1.123 55.231 54.000 0.179 0.000 0.874 153 D CB 0.133 40.992 40.800 0.098 0.000 0.982 153 D HN 0.499 nan 8.370 nan 0.000 0.504 154 T N -0.345 114.357 114.554 0.246 0.000 2.907 154 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 154 T C 0.161 174.859 174.700 -0.003 0.000 1.004 154 T CA -0.952 61.279 62.100 0.217 0.000 1.063 154 T CB 2.105 71.046 68.868 0.122 0.000 0.992 154 T HN -0.170 nan 8.240 nan 0.000 0.483 155 L N 2.652 123.691 121.223 -0.307 0.000 2.540 155 L HA 0.287 4.627 4.340 -0.000 0.000 0.276 155 L C 0.162 176.720 176.870 -0.521 0.000 1.212 155 L CA 0.488 54.791 54.840 -0.896 0.000 0.893 155 L CB -0.106 41.245 42.059 -1.181 0.000 1.138 155 L HN 0.595 nan 8.230 nan 0.000 0.491 156 R N 3.684 123.896 120.500 -0.481 0.000 2.668 156 R HA 0.571 4.911 4.340 -0.000 0.000 0.279 156 R C -0.981 175.071 176.300 -0.412 0.000 0.976 156 R CA -0.526 55.363 56.100 -0.351 0.000 0.978 156 R CB 1.250 31.414 30.300 -0.226 0.000 1.133 156 R HN 0.665 nan 8.270 nan 0.000 0.484 157 c N 1.753 120.015 118.600 -0.563 0.000 2.707 157 c HA 0.736 5.306 4.570 -0.000 0.000 0.313 157 c C -1.034 172.633 174.090 -0.705 0.000 1.209 157 c CA -0.652 55.278 56.329 -0.664 0.000 1.635 157 c CB 1.748 43.734 42.510 -0.874 0.000 2.206 157 c HN 0.688 nan 8.230 nan 0.000 0.485 158 L N 2.878 123.917 121.223 -0.307 0.000 2.543 158 L HA 0.497 4.837 4.340 -0.000 0.000 0.265 158 L C -1.342 175.595 176.870 0.112 0.000 0.945 158 L CA 0.142 54.963 54.840 -0.032 0.000 0.869 158 L CB 1.655 43.735 42.059 0.034 0.000 1.294 158 L HN 0.647 nan 8.230 nan 0.000 0.405 159 D N 5.922 126.472 120.400 0.250 0.000 2.210 159 D HA 0.652 5.292 4.640 -0.000 0.000 0.249 159 D C -0.675 175.766 176.300 0.236 0.000 1.078 159 D CA 0.089 54.216 54.000 0.211 0.000 0.875 159 D CB 1.834 42.766 40.800 0.221 0.000 1.175 159 D HN 0.664 nan 8.370 nan 0.000 0.440 160 L N -0.678 120.605 121.223 0.101 0.000 2.582 160 L HA 0.669 5.009 4.340 -0.000 0.000 0.257 160 L C -3.226 173.564 176.870 -0.134 0.000 0.974 160 L CA -1.885 52.928 54.840 -0.046 0.000 0.851 160 L CB 2.922 44.927 42.059 -0.089 0.000 1.424 160 L HN 0.049 nan 8.230 nan 0.000 0.412 161 P HA 0.439 nan 4.420 nan 0.000 0.285 161 P C -0.644 176.565 177.300 -0.152 0.000 1.269 161 P CA -0.512 62.492 63.100 -0.160 0.000 0.844 161 P CB 1.958 33.573 31.700 -0.142 0.000 1.094 162 I N 1.641 122.140 120.570 -0.118 0.000 2.529 162 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 162 I C 0.823 176.902 176.117 -0.064 0.000 1.082 162 I CA -0.352 60.896 61.300 -0.086 0.000 1.406 162 I CB 0.199 38.066 38.000 -0.222 0.000 1.405 162 I HN 0.131 nan 8.210 nan 0.000 0.548 163 L N 5.028 126.248 121.223 -0.004 0.000 2.375 163 L HA 0.342 4.682 4.340 -0.000 0.000 0.268 163 L C 0.617 177.490 176.870 0.005 0.000 1.058 163 L CA -0.586 54.247 54.840 -0.012 0.000 0.803 163 L CB 1.537 43.595 42.059 -0.002 0.000 1.212 163 L HN 0.668 nan 8.230 nan 0.000 0.451 164 S N -0.312 115.386 115.700 -0.003 0.000 2.585 164 S HA 0.096 4.566 4.470 -0.000 0.000 0.273 164 S C 1.019 175.632 174.600 0.023 0.000 1.339 164 S CA -0.575 57.626 58.200 0.002 0.000 1.028 164 S CB 1.354 64.552 63.200 -0.004 0.000 0.906 164 S HN 0.604 nan 8.310 nan 0.000 0.528 165 S N 2.240 117.956 115.700 0.026 0.000 2.387 165 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 165 S C 2.122 176.741 174.600 0.032 0.000 1.035 165 S CA 1.571 59.794 58.200 0.039 0.000 1.014 165 S CB -0.792 62.428 63.200 0.032 0.000 0.836 165 S HN 0.819 nan 8.310 nan 0.000 0.466 166 S N 2.242 117.953 115.700 0.019 0.000 2.356 166 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 166 S C 2.171 176.779 174.600 0.013 0.000 1.032 166 S CA 1.363 59.572 58.200 0.015 0.000 1.005 166 S CB -0.608 62.596 63.200 0.008 0.000 0.867 166 S HN 0.522 nan 8.310 nan 0.000 0.449 167 S N 0.743 116.448 115.700 0.009 0.000 2.368 167 S HA -0.144 4.325 4.470 -0.000 0.000 0.225 167 S C 2.149 176.752 174.600 0.005 0.000 1.030 167 S CA 1.074 59.274 58.200 0.000 0.000 0.999 167 S CB -0.783 62.414 63.200 -0.004 0.000 0.844 167 S HN 0.687 nan 8.310 nan 0.000 0.459 168 c N 2.617 121.237 118.600 0.033 0.000 2.446 168 c HA 0.005 4.575 4.570 -0.000 0.000 0.277 168 c C 2.555 176.699 174.090 0.091 0.000 1.275 168 c CA 0.595 56.965 56.329 0.068 0.000 1.727 168 c CB -1.622 40.938 42.510 0.085 0.000 2.010 168 c HN 0.540 nan 8.230 nan 0.000 0.486 169 N N 0.362 119.104 118.700 0.070 0.000 2.270 169 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 169 N C 1.872 177.415 175.510 0.056 0.000 1.016 169 N CA 1.330 54.427 53.050 0.078 0.000 0.870 169 N CB -0.221 38.302 38.487 0.059 0.000 0.979 169 N HN 0.481 nan 8.380 nan 0.000 0.431 170 S N 0.554 116.267 115.700 0.022 0.000 2.461 170 S HA 0.068 4.538 4.470 -0.000 0.000 0.228 170 S C 1.971 176.544 174.600 -0.045 0.000 1.005 170 S CA 0.565 58.765 58.200 -0.001 0.000 0.942 170 S CB 0.128 63.324 63.200 -0.007 0.000 0.776 170 S HN 0.410 nan 8.310 nan 0.000 0.514 171 A N -0.026 122.734 122.820 -0.099 0.000 1.970 171 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 171 A C 0.292 177.615 177.584 -0.436 0.000 1.170 171 A CA 0.751 52.607 52.037 -0.301 0.000 0.645 171 A CB -0.161 18.582 19.000 -0.428 0.000 0.816 171 A HN 0.505 nan 8.150 nan 0.000 0.447 172 Y N -0.381 119.905 120.300 -0.023 0.000 2.511 172 Y HA 0.333 4.883 4.550 -0.000 0.000 0.356 172 Y C -2.802 173.130 175.900 0.054 0.000 1.002 172 Y CA -3.322 54.780 58.100 0.004 0.000 1.127 172 Y CB 0.314 38.764 38.460 -0.017 0.000 1.137 172 Y HN 0.104 nan 8.280 nan 0.000 0.652 173 P HA 0.135 nan 4.420 nan 0.000 0.263 173 P C 1.081 178.453 177.300 0.120 0.000 1.195 173 P CA 1.262 64.430 63.100 0.114 0.000 0.762 173 P CB 0.889 32.636 31.700 0.077 0.000 0.799 174 G N 2.781 111.639 108.800 0.097 0.000 2.184 174 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 174 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 174 G C 0.870 175.822 174.900 0.086 0.000 0.975 174 G CA 0.014 45.160 45.100 0.078 0.000 0.642 174 G HN 0.514 nan 8.290 nan 0.000 0.536 175 Q N -0.563 119.318 119.800 0.134 0.000 2.352 175 Q HA 0.336 4.675 4.340 -0.000 0.000 0.212 175 Q C 1.072 177.167 176.000 0.158 0.000 0.888 175 Q CA 0.282 56.157 55.803 0.121 0.000 0.934 175 Q CB 0.843 29.685 28.738 0.173 0.000 1.093 175 Q HN 0.565 nan 8.270 nan 0.000 0.523 176 I N 2.972 123.640 120.570 0.163 0.000 2.304 176 I HA 0.140 4.309 4.170 -0.000 0.000 0.291 176 I C 0.913 177.094 176.117 0.106 0.000 1.018 176 I CA -0.096 61.299 61.300 0.157 0.000 1.260 176 I CB 0.836 38.915 38.000 0.132 0.000 1.390 176 I HN -0.030 nan 8.210 nan 0.000 0.475 177 T N 1.835 116.451 114.554 0.102 0.000 2.862 177 T HA 0.244 4.594 4.350 -0.000 0.000 0.276 177 T C 1.201 175.942 174.700 0.068 0.000 0.974 177 T CA -0.569 61.572 62.100 0.068 0.000 0.966 177 T CB 1.008 69.908 68.868 0.055 0.000 1.072 177 T HN 0.473 nan 8.240 nan 0.000 0.538 178 S N 0.888 116.614 115.700 0.044 0.000 2.500 178 S HA -0.038 4.432 4.470 -0.000 0.000 0.239 178 S C 1.206 175.833 174.600 0.045 0.000 0.989 178 S CA 0.355 58.576 58.200 0.035 0.000 0.951 178 S CB -0.447 62.755 63.200 0.004 0.000 0.759 178 S HN 0.683 nan 8.310 nan 0.000 0.523 179 N N 0.757 119.497 118.700 0.066 0.000 2.251 179 N HA 0.309 5.049 4.740 -0.000 0.000 0.217 179 N C -0.394 175.216 175.510 0.167 0.000 1.124 179 N CA 0.249 53.363 53.050 0.106 0.000 0.843 179 N CB 0.295 38.859 38.487 0.129 0.000 1.024 179 N HN 0.432 nan 8.380 nan 0.000 0.501 180 M N 0.352 120.040 119.600 0.146 0.000 2.501 180 M HA 0.470 4.950 4.480 -0.000 0.000 0.293 180 M C -1.306 175.092 176.300 0.163 0.000 1.192 180 M CA -1.004 54.355 55.300 0.098 0.000 0.886 180 M CB 2.557 35.201 32.600 0.074 0.000 1.710 180 M HN -0.044 nan 8.290 nan 0.000 0.457 181 F N -0.860 119.115 119.950 0.042 0.000 2.626 181 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 181 F C -1.449 174.377 175.800 0.044 0.000 1.088 181 F CA -1.236 56.784 58.000 0.032 0.000 0.949 181 F CB 0.804 39.824 39.000 0.033 0.000 1.322 181 F HN 0.491 nan 8.300 nan 0.000 0.461 182 c N 2.028 120.769 118.600 0.236 0.000 2.366 182 c HA 0.939 5.509 4.570 -0.000 0.000 0.345 182 c C 0.042 174.310 174.090 0.296 0.000 1.209 182 c CA -0.132 56.277 56.329 0.134 0.000 2.050 182 c CB 0.621 43.175 42.510 0.073 0.000 2.359 182 c HN 1.069 nan 8.230 nan 0.000 0.527 183 A N 2.097 125.070 122.820 0.256 0.000 2.547 183 A HA 0.676 4.996 4.320 -0.000 0.000 0.279 183 A C -1.036 176.569 177.584 0.035 0.000 1.088 183 A CA -0.358 51.758 52.037 0.130 0.000 0.796 183 A CB 0.154 19.183 19.000 0.048 0.000 1.308 183 A HN 0.645 nan 8.150 nan 0.000 0.415 184 F N 3.349 123.328 119.950 0.048 0.000 2.444 184 F HA 0.246 4.773 4.527 -0.000 0.000 0.360 184 F C 1.619 177.428 175.800 0.016 0.000 1.106 184 F CA -0.687 57.331 58.000 0.030 0.000 1.170 184 F CB 1.011 40.029 39.000 0.029 0.000 1.113 184 F HN 0.523 nan 8.300 nan 0.000 0.521 185 M N 1.984 121.657 119.600 0.122 0.000 2.460 185 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 185 M C 1.929 178.279 176.300 0.083 0.000 1.071 185 M CA 0.942 56.281 55.300 0.065 0.000 1.096 185 M CB -0.716 31.900 32.600 0.027 0.000 1.408 185 M HN 0.576 nan 8.290 nan 0.000 0.463 186 E N 0.740 121.015 120.200 0.126 0.000 2.511 186 E HA 0.185 4.535 4.350 -0.000 0.000 0.196 186 E C 0.589 177.236 176.600 0.078 0.000 1.066 186 E CA 0.652 57.102 56.400 0.083 0.000 0.871 186 E CB -0.412 29.329 29.700 0.068 0.000 0.863 186 E HN 0.409 nan 8.360 nan 0.000 0.520 187 G N 2.312 111.188 108.800 0.126 0.000 3.277 187 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.684 187 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.684 187 G C -0.622 174.318 174.900 0.067 0.000 0.923 187 G CA -0.009 45.155 45.100 0.108 0.000 0.779 187 G HN 0.240 nan 8.290 nan 0.000 0.508 188 K N 0.638 121.051 120.400 0.023 0.000 6.706 188 K HA -0.090 4.230 4.320 -0.000 0.000 0.669 188 K C -0.279 176.475 176.600 0.257 0.000 2.465 188 K CA 1.673 58.005 56.287 0.076 0.000 1.801 188 K CB -0.059 32.391 32.500 -0.082 0.000 1.883 188 K HN 1.073 nan 8.250 nan 0.000 0.285 189 D N -0.144 120.366 120.400 0.183 0.000 2.710 189 D HA 0.249 4.888 4.640 -0.000 0.000 0.276 189 D C -0.807 175.575 176.300 0.137 0.000 1.267 189 D CA 0.103 54.212 54.000 0.181 0.000 0.772 189 D CB 1.311 42.195 40.800 0.141 0.000 1.299 189 D HN 0.366 nan 8.370 nan 0.000 0.421 190 S N -0.305 115.485 115.700 0.150 0.000 2.661 190 S HA 0.731 5.201 4.470 -0.000 0.000 0.265 190 S C 0.224 174.878 174.600 0.090 0.000 1.225 190 S CA -0.416 57.858 58.200 0.124 0.000 0.986 190 S CB 1.361 64.667 63.200 0.177 0.000 1.008 190 S HN 0.721 nan 8.310 nan 0.000 0.565 191 c N -0.873 117.783 118.600 0.094 0.000 3.276 191 c HA 0.427 4.997 4.570 -0.000 0.000 0.370 191 c C -1.149 173.029 174.090 0.148 0.000 1.624 191 c CA -0.583 55.803 56.329 0.094 0.000 1.179 191 c CB 0.710 43.250 42.510 0.050 0.000 1.909 191 c HN 0.992 nan 8.230 nan 0.000 0.434 192 Q N 0.540 120.445 119.800 0.175 0.000 2.315 192 Q HA 0.362 4.702 4.340 -0.000 0.000 0.289 192 Q C 1.083 177.304 176.000 0.369 0.000 1.044 192 Q CA 1.531 57.493 55.803 0.265 0.000 0.920 192 Q CB 0.424 29.330 28.738 0.279 0.000 1.214 192 Q HN 1.391 nan 8.270 nan 0.000 0.392 193 G N 2.887 111.930 108.800 0.406 0.000 2.258 193 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.233 193 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.233 193 G C 0.424 175.602 174.900 0.464 0.000 1.006 193 G CA 0.209 45.621 45.100 0.519 0.000 0.620 193 G HN 0.690 nan 8.290 nan 0.000 0.511 194 D N 1.091 121.678 120.400 0.312 0.000 2.348 194 D HA 0.182 4.821 4.640 -0.000 0.000 0.211 194 D C 1.315 177.710 176.300 0.158 0.000 0.998 194 D CA 0.720 54.857 54.000 0.229 0.000 0.873 194 D CB 0.106 41.010 40.800 0.174 0.000 0.925 194 D HN 0.382 nan 8.370 nan 0.000 0.524 195 S N -0.341 115.461 115.700 0.170 0.000 2.558 195 S HA 0.276 4.746 4.470 -0.000 0.000 0.293 195 S C 1.588 176.184 174.600 -0.006 0.000 1.292 195 S CA 0.788 59.061 58.200 0.121 0.000 1.063 195 S CB 0.967 64.308 63.200 0.235 0.000 0.831 195 S HN 0.479 nan 8.310 nan 0.000 0.499 196 G N 2.128 110.907 108.800 -0.034 0.000 2.268 196 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.240 196 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.240 196 G C 0.427 175.335 174.900 0.013 0.000 1.010 196 G CA -0.076 44.990 45.100 -0.056 0.000 0.618 196 G HN 1.147 nan 8.290 nan 0.000 0.516 197 G N 1.206 110.039 108.800 0.054 0.000 2.606 197 G HA2 0.581 4.541 3.960 -0.000 0.000 0.252 197 G HA3 0.581 4.541 3.960 -0.000 0.000 0.252 197 G C -1.819 173.147 174.900 0.110 0.000 1.206 197 G CA -0.187 44.966 45.100 0.087 0.000 0.861 197 G HN 0.374 nan 8.290 nan 0.000 0.561 198 P HA 0.268 nan 4.420 nan 0.000 0.279 198 P C -0.744 176.595 177.300 0.064 0.000 1.239 198 P CA -0.298 62.862 63.100 0.099 0.000 0.789 198 P CB 1.775 33.554 31.700 0.133 0.000 0.933 199 V N 4.113 124.037 119.914 0.016 0.000 2.378 199 V HA 0.223 4.342 4.120 -0.000 0.000 0.288 199 V C 0.253 176.324 176.094 -0.039 0.000 1.016 199 V CA -0.641 61.630 62.300 -0.049 0.000 0.840 199 V CB 1.846 33.569 31.823 -0.167 0.000 0.994 199 V HN 0.284 nan 8.190 nan 0.000 0.431 200 V N 4.259 124.142 119.914 -0.051 0.000 2.417 200 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 200 V C -0.275 175.783 176.094 -0.060 0.000 1.024 200 V CA -0.373 61.870 62.300 -0.096 0.000 0.861 200 V CB 1.709 33.433 31.823 -0.166 0.000 0.985 200 V HN 0.974 nan 8.190 nan 0.000 0.436 201 c N 4.661 123.218 118.600 -0.071 0.000 2.364 201 c HA 0.474 5.043 4.570 -0.000 0.000 0.324 201 c C 0.480 174.537 174.090 -0.056 0.000 1.234 201 c CA -1.203 55.088 56.329 -0.063 0.000 1.417 201 c CB 0.402 42.857 42.510 -0.091 0.000 2.101 201 c HN 0.971 nan 8.230 nan 0.000 0.466 202 N N 2.080 120.759 118.700 -0.035 0.000 2.688 202 N HA -0.204 4.536 4.740 -0.000 0.000 0.258 202 N C 1.124 176.615 175.510 -0.031 0.000 1.016 202 N CA 1.592 54.626 53.050 -0.027 0.000 0.747 202 N CB -1.023 37.445 38.487 -0.032 0.000 0.895 202 N HN 1.598 nan 8.380 nan 0.000 0.543 203 G N -1.227 107.554 108.800 -0.032 0.000 2.189 203 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 203 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 203 G C 0.129 174.981 174.900 -0.080 0.000 0.975 203 G CA 1.131 46.205 45.100 -0.044 0.000 0.644 203 G HN 0.602 nan 8.290 nan 0.000 0.537 210 Q N 2.476 122.283 119.800 0.012 0.000 2.392 210 Q HA 0.513 4.853 4.340 -0.000 0.000 0.219 210 Q C 0.565 176.720 176.000 0.258 0.000 0.895 210 Q CA 0.843 56.683 55.803 0.061 0.000 0.929 210 Q CB 1.758 30.458 28.738 -0.064 0.000 1.077 210 Q HN 0.766 nan 8.270 nan 0.000 0.532 211 G N -0.312 108.633 108.800 0.242 0.000 2.660 211 G HA2 0.547 4.507 3.960 -0.000 0.000 0.294 211 G HA3 0.547 4.507 3.960 -0.000 0.000 0.294 211 G C -1.509 173.486 174.900 0.158 0.000 1.369 211 G CA -0.324 44.945 45.100 0.283 0.000 0.912 211 G HN -0.080 nan 8.290 nan 0.000 0.479 212 V N 0.878 120.889 119.914 0.162 0.000 2.487 212 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 212 V C 0.242 176.454 176.094 0.197 0.000 1.028 212 V CA -0.735 61.647 62.300 0.136 0.000 0.860 212 V CB 1.746 33.609 31.823 0.066 0.000 0.991 212 V HN 0.635 nan 8.190 nan 0.000 0.427 213 V N 4.172 124.222 119.914 0.226 0.000 2.493 213 V HA 0.090 4.210 4.120 -0.000 0.000 0.292 213 V C 1.075 177.187 176.094 0.030 0.000 1.016 213 V CA 1.268 63.654 62.300 0.143 0.000 1.097 213 V CB 0.722 32.651 31.823 0.177 0.000 0.947 213 V HN 1.076 nan 8.190 nan 0.000 0.479 214 S N 5.050 120.681 115.700 -0.114 0.000 3.249 214 S HA 0.347 4.817 4.470 -0.000 0.000 0.237 214 S C -0.007 174.717 174.600 0.206 0.000 1.007 214 S CA -0.009 58.261 58.200 0.117 0.000 0.811 214 S CB 0.528 63.792 63.200 0.106 0.000 0.832 214 S HN 0.878 nan 8.310 nan 0.000 0.573 215 W N -0.009 121.161 121.300 -0.217 0.000 2.923 215 W HA 0.638 5.298 4.660 -0.000 0.000 0.373 215 W C -0.575 175.803 176.519 -0.235 0.000 1.205 215 W CA -0.502 56.733 57.345 -0.182 0.000 1.180 215 W CB 0.382 29.733 29.460 -0.181 0.000 1.477 215 W HN 0.572 nan 8.180 nan 0.000 0.581 216 G N -0.096 108.811 108.800 0.180 0.000 2.368 216 G HA2 0.470 4.429 3.960 -0.000 0.000 0.293 216 G HA3 0.470 4.429 3.960 -0.000 0.000 0.293 216 G C -2.456 172.723 174.900 0.466 0.000 1.467 216 G CA -0.848 44.270 45.100 0.029 0.000 0.804 216 G HN 0.431 nan 8.290 nan 0.000 0.535 220 c N 1.080 119.746 118.600 0.109 0.000 3.359 220 c HA 0.799 5.369 4.570 -0.000 0.000 0.194 220 c C -0.461 173.678 174.090 0.082 0.000 1.659 220 c CA -0.613 55.771 56.329 0.092 0.000 1.338 220 c CB -1.003 41.548 42.510 0.069 0.000 2.109 220 c HN 0.608 nan 8.230 nan 0.000 0.518 221 Q N -0.081 119.766 119.800 0.079 0.000 2.944 221 Q HA 0.125 4.465 4.340 -0.000 0.000 0.247 221 Q C -0.887 175.145 176.000 0.052 0.000 0.985 221 Q CA -0.422 55.419 55.803 0.065 0.000 0.872 221 Q CB 0.817 29.601 28.738 0.077 0.000 2.052 221 Q HN 0.685 nan 8.270 nan 0.000 0.515 222 R N 1.743 122.266 120.500 0.038 0.000 2.537 222 R HA 0.138 4.478 4.340 -0.000 0.000 0.280 222 R C 0.212 176.510 176.300 -0.003 0.000 1.058 222 R CA 0.637 56.753 56.100 0.026 0.000 1.057 222 R CB 0.207 30.520 30.300 0.022 0.000 0.973 222 R HN 0.629 nan 8.270 nan 0.000 0.438 223 N N 2.119 120.807 118.700 -0.021 0.000 2.753 223 N HA -0.171 4.568 4.740 -0.000 0.000 0.251 223 N C -1.219 174.180 175.510 -0.184 0.000 1.097 223 N CA 1.165 54.166 53.050 -0.082 0.000 0.786 223 N CB -0.399 38.042 38.487 -0.076 0.000 1.137 223 N HN 0.599 nan 8.380 nan 0.000 0.566 224 K N 0.101 120.426 120.400 -0.124 0.000 2.762 224 K HA 0.298 4.618 4.320 -0.000 0.000 0.180 224 K C -2.316 174.276 176.600 -0.014 0.000 1.067 224 K CA -1.143 55.032 56.287 -0.188 0.000 0.973 224 K CB 1.939 34.435 32.500 -0.007 0.000 1.290 224 K HN 0.156 nan 8.250 nan 0.000 0.604 225 P HA 0.065 nan 4.420 nan 0.000 0.274 225 P C 0.445 177.757 177.300 0.019 0.000 1.256 225 P CA -0.151 62.975 63.100 0.042 0.000 0.795 225 P CB 0.821 32.534 31.700 0.021 0.000 1.038 226 G N -0.385 108.394 108.800 -0.035 0.000 2.527 226 G HA2 0.418 4.377 3.960 -0.000 0.000 0.248 226 G HA3 0.418 4.377 3.960 -0.000 0.000 0.248 226 G C -0.657 173.892 174.900 -0.585 0.000 1.231 226 G CA -0.383 44.521 45.100 -0.328 0.000 0.838 226 G HN 0.351 nan 8.290 nan 0.000 0.570 227 V N 1.504 120.759 119.914 -1.099 0.000 2.495 227 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 227 V C -1.033 174.299 176.094 -1.271 0.000 1.031 227 V CA -0.627 60.957 62.300 -1.195 0.000 0.871 227 V CB 1.108 31.744 31.823 -1.979 0.000 0.988 227 V HN 0.639 nan 8.190 nan 0.000 0.432 228 Y N 0.720 120.586 120.300 -0.722 0.000 2.462 228 Y HA 0.479 5.029 4.550 -0.000 0.000 0.346 228 Y C 0.792 176.380 175.900 -0.521 0.000 0.976 228 Y CA -0.855 56.843 58.100 -0.671 0.000 1.044 228 Y CB 1.942 39.749 38.460 -1.089 0.000 1.230 228 Y HN 0.555 nan 8.280 nan 0.000 0.455 229 T N 2.705 117.214 114.554 -0.075 0.000 2.888 229 T HA 0.040 4.390 4.350 -0.000 0.000 0.301 229 T C 0.076 174.895 174.700 0.197 0.000 1.001 229 T CA -0.426 61.711 62.100 0.062 0.000 1.147 229 T CB 0.157 69.055 68.868 0.051 0.000 0.931 229 T HN 0.384 nan 8.240 nan 0.000 0.541 230 K N 3.804 124.411 120.400 0.345 0.000 2.171 230 K HA 0.186 4.506 4.320 -0.000 0.000 0.274 230 K C 0.997 177.852 176.600 0.426 0.000 1.110 230 K CA -0.318 56.260 56.287 0.484 0.000 0.952 230 K CB -0.103 32.627 32.500 0.383 0.000 1.309 230 K HN 0.398 nan 8.250 nan 0.000 0.414 231 V N 3.210 123.359 119.914 0.391 0.000 2.490 231 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 231 V C 2.201 178.466 176.094 0.284 0.000 1.061 231 V CA 1.770 64.296 62.300 0.378 0.000 1.064 231 V CB -0.888 31.074 31.823 0.231 0.000 0.670 231 V HN 0.981 nan 8.190 nan 0.000 0.461 232 c N -0.026 118.663 118.600 0.148 0.000 2.449 232 c HA -0.004 4.566 4.570 -0.000 0.000 0.283 232 c C 2.174 176.264 174.090 -0.002 0.000 1.453 232 c CA 0.235 56.599 56.329 0.059 0.000 1.779 232 c CB -1.706 40.807 42.510 0.005 0.000 1.779 232 c HN 0.549 nan 8.230 nan 0.000 0.546 233 N N 0.206 118.851 118.700 -0.091 0.000 2.494 233 N HA 0.030 4.770 4.740 -0.000 0.000 0.182 233 N C 0.519 175.735 175.510 -0.491 0.000 1.076 233 N CA 0.948 53.788 53.050 -0.351 0.000 0.908 233 N CB -0.359 37.760 38.487 -0.614 0.000 0.967 233 N HN 0.758 nan 8.380 nan 0.000 0.449 234 Y N -0.537 119.826 120.300 0.105 0.000 2.584 234 Y HA 0.346 4.896 4.550 -0.000 0.000 0.254 234 Y C 1.691 177.715 175.900 0.206 0.000 1.177 234 Y CA -0.516 57.707 58.100 0.204 0.000 1.216 234 Y CB 0.275 38.895 38.460 0.266 0.000 1.172 234 Y HN -0.139 nan 8.280 nan 0.000 0.529 235 R N -0.058 120.554 120.500 0.187 0.000 2.091 235 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 235 R C 2.026 178.388 176.300 0.103 0.000 1.136 235 R CA 1.998 58.170 56.100 0.119 0.000 0.959 235 R CB -0.125 30.209 30.300 0.056 0.000 0.856 235 R HN 0.240 nan 8.270 nan 0.000 0.437 236 S N -0.181 115.588 115.700 0.114 0.000 2.355 236 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 236 S C 1.351 176.029 174.600 0.131 0.000 1.031 236 S CA 1.143 59.399 58.200 0.094 0.000 0.993 236 S CB -0.473 62.783 63.200 0.093 0.000 0.859 236 S HN 0.510 nan 8.310 nan 0.000 0.453 237 W N 2.467 123.808 121.300 0.069 0.000 2.358 237 W HA -0.033 4.627 4.660 -0.000 0.000 0.303 237 W C 1.698 178.224 176.519 0.011 0.000 1.208 237 W CA 0.918 58.310 57.345 0.078 0.000 1.274 237 W CB -0.510 29.086 29.460 0.227 0.000 1.138 237 W HN 0.183 nan 8.180 nan 0.000 0.515 238 I N 0.100 120.631 120.570 -0.066 0.000 2.202 238 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 238 I C 2.577 178.459 176.117 -0.391 0.000 1.091 238 I CA 1.644 62.725 61.300 -0.365 0.000 1.368 238 I CB -0.938 37.000 38.000 -0.103 0.000 1.058 238 I HN -0.143 nan 8.210 nan 0.000 0.410 239 S N 0.565 116.139 115.700 -0.210 0.000 2.359 239 S HA -0.215 4.255 4.470 -0.000 0.000 0.222 239 S C 2.213 176.673 174.600 -0.234 0.000 1.038 239 S CA 1.948 60.030 58.200 -0.196 0.000 1.051 239 S CB -0.424 62.719 63.200 -0.096 0.000 0.944 239 S HN 0.380 nan 8.310 nan 0.000 0.433 240 S N 1.270 116.854 115.700 -0.192 0.000 2.365 240 S HA -0.152 4.317 4.470 -0.000 0.000 0.225 240 S C 2.152 176.596 174.600 -0.260 0.000 1.039 240 S CA 1.820 59.918 58.200 -0.171 0.000 1.033 240 S CB -0.902 62.237 63.200 -0.102 0.000 0.887 240 S HN 0.614 nan 8.310 nan 0.000 0.447 241 T N 2.172 116.451 114.554 -0.458 0.000 2.746 241 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 241 T C 1.827 176.181 174.700 -0.577 0.000 1.039 241 T CA 1.223 62.996 62.100 -0.544 0.000 1.142 241 T CB -0.293 68.031 68.868 -0.907 0.000 0.866 241 T HN 0.321 nan 8.240 nan 0.000 0.444 242 M N 0.882 120.027 119.600 -0.757 0.000 2.200 242 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 242 M C 2.535 178.688 176.300 -0.246 0.000 1.066 242 M CA 1.039 55.854 55.300 -0.809 0.000 1.127 242 M CB -0.240 31.839 32.600 -0.870 0.000 1.379 242 M HN 0.098 nan 8.290 nan 0.000 0.420 243 S N 0.158 115.740 115.700 -0.197 0.000 2.447 243 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 243 S C 1.506 176.090 174.600 -0.028 0.000 1.006 243 S CA 1.410 59.561 58.200 -0.081 0.000 0.957 243 S CB -0.167 62.983 63.200 -0.083 0.000 0.773 243 S HN 0.584 nan 8.310 nan 0.000 0.507 244 S N 0.098 115.776 115.700 -0.035 0.000 2.855 244 S HA 0.375 4.845 4.470 -0.000 0.000 0.249 244 S C -0.085 174.545 174.600 0.049 0.000 1.033 244 S CA -0.767 57.436 58.200 0.006 0.000 1.038 244 S CB 0.308 63.499 63.200 -0.014 0.000 0.960 244 S HN 0.190 nan 8.310 nan 0.000 0.548 245 N N 0.000 118.774 118.700 0.123 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.182 53.050 0.220 0.000 0.885 245 N CB 0.000 38.687 38.487 0.333 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667