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_A 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 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 4.392 124.313 119.914 0.012 0.000 2.394 17 V HA 0.662 4.782 4.120 0.000 0.000 0.282 17 V C 1.125 177.231 176.094 0.020 0.000 1.031 17 V CA 0.634 62.940 62.300 0.009 0.000 0.881 17 V CB 1.237 33.073 31.823 0.022 0.000 0.982 17 V HN 1.142 nan 8.190 nan 0.000 0.451 18 G N 3.657 112.462 108.800 0.008 0.000 2.143 18 G HA2 -0.153 3.808 3.960 0.000 0.000 0.248 18 G HA3 -0.153 3.808 3.960 0.000 0.000 0.248 18 G C 0.475 175.397 174.900 0.036 0.000 0.991 18 G CA 0.234 45.340 45.100 0.009 0.000 0.689 18 G HN 1.271 nan 8.290 nan 0.000 0.522 19 G N -0.718 108.100 108.800 0.031 0.000 2.641 19 G HA2 0.887 4.847 3.960 0.000 0.000 0.239 19 G HA3 0.887 4.847 3.960 0.000 0.000 0.239 19 G C -0.329 174.630 174.900 0.098 0.000 1.402 19 G CA -0.341 44.777 45.100 0.031 0.000 1.046 19 G HN 1.310 nan 8.290 nan 0.000 0.565 20 Y N -2.728 117.571 120.300 -0.002 0.000 2.615 20 Y HA 0.675 5.225 4.550 0.000 0.000 0.341 20 Y C -0.400 175.500 175.900 0.000 0.000 1.089 20 Y CA -1.516 56.585 58.100 0.001 0.000 1.049 20 Y CB 1.164 39.627 38.460 0.005 0.000 1.296 20 Y HN 0.522 nan 8.280 nan 0.000 0.470 21 E N 1.499 121.790 120.200 0.153 0.000 2.257 21 E HA 0.274 4.625 4.350 0.000 0.000 0.278 21 E C -0.774 175.933 176.600 0.179 0.000 1.049 21 E CA -0.458 55.996 56.400 0.091 0.000 0.876 21 E CB 0.491 30.276 29.700 0.141 0.000 1.035 21 E HN 0.764 nan 8.360 nan 0.000 0.419 22 c N 4.788 123.423 118.600 0.058 0.000 2.665 22 c HA 0.108 4.678 4.570 0.000 0.000 0.416 22 c C 0.919 175.120 174.090 0.184 0.000 1.305 22 c CA -0.627 55.762 56.329 0.100 0.000 1.903 22 c CB -0.423 42.098 42.510 0.017 0.000 2.704 22 c HN 0.702 nan 8.230 nan 0.000 0.629 23 R N 1.858 122.431 120.500 0.122 0.000 2.774 23 R HA 0.050 4.390 4.340 0.000 0.000 0.269 23 R C 1.496 177.740 176.300 -0.092 0.000 1.068 23 R CA -0.140 55.974 56.100 0.023 0.000 1.180 23 R CB 0.148 30.461 30.300 0.021 0.000 1.077 23 R HN 0.781 nan 8.270 nan 0.000 0.513 24 K N 1.242 121.547 120.400 -0.158 0.000 2.032 24 K HA -0.206 4.114 4.320 0.000 0.000 0.209 24 K C 0.806 177.305 176.600 -0.168 0.000 1.048 24 K CA 2.252 58.409 56.287 -0.217 0.000 0.927 24 K CB 0.074 32.498 32.500 -0.126 0.000 0.712 24 K HN 0.421 nan 8.250 nan 0.000 0.441 25 N N 0.054 118.657 118.700 -0.163 0.000 2.392 25 N HA -0.033 4.707 4.740 0.000 0.000 0.177 25 N C -0.047 175.375 175.510 -0.147 0.000 1.066 25 N CA 0.350 53.280 53.050 -0.200 0.000 0.895 25 N CB 0.508 38.889 38.487 -0.176 0.000 0.988 25 N HN 0.165 nan 8.380 nan 0.000 0.457 26 S N -0.153 115.485 115.700 -0.103 0.000 2.632 26 S HA 0.578 5.048 4.470 0.000 0.000 0.267 26 S C 0.939 175.414 174.600 -0.209 0.000 1.276 26 S CA -0.398 57.740 58.200 -0.103 0.000 0.998 26 S CB 1.406 64.591 63.200 -0.024 0.000 0.953 26 S HN 0.387 nan 8.310 nan 0.000 0.547 27 A N 0.359 122.949 122.820 -0.383 0.000 2.832 27 A HA -0.177 4.143 4.320 0.000 0.000 0.280 27 A C 1.367 178.467 177.584 -0.806 0.000 1.464 27 A CA 0.843 52.372 52.037 -0.847 0.000 0.804 27 A CB -2.702 16.040 19.000 -0.431 0.000 1.020 27 A HN 1.789 nan 8.150 nan 0.000 0.563 28 S N -1.190 114.174 115.700 -0.560 0.000 2.607 28 S HA 0.059 4.530 4.470 0.000 0.000 0.224 28 S C 1.174 175.677 174.600 -0.162 0.000 0.969 28 S CA 0.987 59.036 58.200 -0.252 0.000 0.927 28 S CB -0.733 62.389 63.200 -0.130 0.000 0.772 28 S HN 1.495 nan 8.310 nan 0.000 0.533 29 Y N 0.588 120.914 120.300 0.044 0.000 2.490 29 Y HA 0.453 5.003 4.550 0.000 0.000 0.281 29 Y C 0.872 176.813 175.900 0.068 0.000 1.174 29 Y CA -1.139 56.993 58.100 0.053 0.000 1.295 29 Y CB -0.912 37.573 38.460 0.041 0.000 1.062 29 Y HN 0.224 nan 8.280 nan 0.000 0.522 30 Q N 2.312 122.117 119.800 0.007 0.000 2.313 30 Q HA 0.531 4.872 4.340 0.000 0.000 0.266 30 Q C -0.685 175.437 176.000 0.203 0.000 0.989 30 Q CA 0.161 56.038 55.803 0.123 0.000 0.890 30 Q CB 0.844 29.552 28.738 -0.050 0.000 1.200 30 Q HN 0.484 nan 8.270 nan 0.000 0.396 31 A N 3.172 126.135 122.820 0.239 0.000 2.384 31 A HA 0.832 5.152 4.320 0.000 0.000 0.312 31 A C -0.904 176.858 177.584 0.295 0.000 1.113 31 A CA -0.698 51.475 52.037 0.226 0.000 0.779 31 A CB 1.941 21.036 19.000 0.157 0.000 1.307 31 A HN 0.709 nan 8.150 nan 0.000 0.436 32 S N -0.071 115.762 115.700 0.223 0.000 2.532 32 S HA 0.708 5.178 4.470 0.000 0.000 0.301 32 S C -0.898 173.770 174.600 0.115 0.000 1.083 32 S CA -0.423 57.883 58.200 0.177 0.000 1.025 32 S CB 1.003 64.210 63.200 0.010 0.000 1.056 32 S HN 0.518 nan 8.310 nan 0.000 0.494 33 L N 2.599 123.881 121.223 0.098 0.000 2.349 33 L HA 0.549 4.889 4.340 0.000 0.000 0.278 33 L C -0.013 176.852 176.870 -0.009 0.000 0.996 33 L CA -0.524 54.327 54.840 0.018 0.000 0.825 33 L CB 1.652 43.689 42.059 -0.036 0.000 1.243 33 L HN 0.611 nan 8.230 nan 0.000 0.412 38 G N 2.028 110.562 108.800 -0.444 0.000 2.609 38 G HA2 -0.356 3.604 3.960 0.000 0.000 0.288 38 G HA3 -0.356 3.604 3.960 0.000 0.000 0.288 38 G C 0.042 174.333 174.900 -1.014 0.000 1.211 38 G CA 0.827 45.586 45.100 -0.569 0.000 0.963 38 G HN 0.636 nan 8.290 nan 0.000 0.541 39 Y N 1.682 121.806 120.300 -0.293 0.000 2.481 39 Y HA 0.383 4.933 4.550 0.000 0.000 0.247 39 Y C 1.327 176.976 175.900 -0.420 0.000 1.151 39 Y CA 0.310 58.196 58.100 -0.357 0.000 1.238 39 Y CB 0.089 38.473 38.460 -0.128 0.000 1.179 39 Y HN 0.649 nan 8.280 nan 0.000 0.524 40 H N -0.230 118.578 119.070 -0.436 0.000 2.525 40 H HA 0.316 4.873 4.556 0.000 0.000 0.339 40 H C -1.306 173.678 175.328 -0.573 0.000 1.109 40 H CA -0.352 55.527 56.048 -0.282 0.000 1.352 40 H CB 0.613 30.286 29.762 -0.147 0.000 1.461 40 H HN -0.089 nan 8.280 nan 0.000 0.533 41 F N 3.021 122.953 119.950 -0.030 0.000 2.507 41 F HA 0.354 4.881 4.527 0.000 0.000 0.325 41 F C -0.321 175.343 175.800 -0.225 0.000 1.116 41 F CA -0.388 57.542 58.000 -0.116 0.000 0.930 41 F CB 1.353 40.323 39.000 -0.050 0.000 1.146 41 F HN 0.453 nan 8.300 nan 0.000 0.447 42 c N 0.999 119.574 118.600 -0.040 0.000 3.044 42 c HA 0.872 5.443 4.570 0.000 0.000 0.315 42 c C 0.668 174.811 174.090 0.089 0.000 1.320 42 c CA -0.823 55.466 56.329 -0.066 0.000 1.582 42 c CB 1.747 44.111 42.510 -0.242 0.000 2.039 42 c HN 1.009 nan 8.230 nan 0.000 0.466 43 G N -0.273 108.595 108.800 0.113 0.000 2.557 43 G HA2 0.708 4.669 3.960 0.000 0.000 0.292 43 G HA3 0.708 4.669 3.960 0.000 0.000 0.292 43 G C -0.252 174.718 174.900 0.117 0.000 1.237 43 G CA 0.280 45.486 45.100 0.176 0.000 0.978 43 G HN 1.323 nan 8.290 nan 0.000 0.498 44 G N -1.594 107.294 108.800 0.146 0.000 2.550 44 G HA2 0.654 4.614 3.960 0.000 0.000 0.293 44 G HA3 0.654 4.614 3.960 0.000 0.000 0.293 44 G C -0.938 174.058 174.900 0.159 0.000 1.402 44 G CA 0.273 45.446 45.100 0.122 0.000 0.784 44 G HN 1.480 nan 8.290 nan 0.000 0.482 45 S N -1.086 114.703 115.700 0.150 0.000 2.549 45 S HA 0.671 5.141 4.470 0.000 0.000 0.280 45 S C -1.218 173.478 174.600 0.160 0.000 1.109 45 S CA -0.733 57.579 58.200 0.186 0.000 0.905 45 S CB 2.039 65.333 63.200 0.158 0.000 1.081 45 S HN 1.040 nan 8.310 nan 0.000 0.477 46 L N 2.991 124.325 121.223 0.185 0.000 2.315 46 L HA 0.489 4.829 4.340 0.000 0.000 0.283 46 L C 0.623 177.572 176.870 0.133 0.000 1.089 46 L CA -0.238 54.694 54.840 0.153 0.000 0.833 46 L CB 0.229 42.377 42.059 0.149 0.000 1.170 46 L HN 0.858 nan 8.230 nan 0.000 0.442 47 I N 0.801 121.447 120.570 0.127 0.000 4.070 47 I HA 0.363 4.533 4.170 0.000 0.000 0.328 47 I C 0.452 176.630 176.117 0.102 0.000 1.298 47 I CA 0.159 61.515 61.300 0.094 0.000 1.173 47 I CB 0.135 38.177 38.000 0.069 0.000 1.051 47 I HN 0.581 nan 8.210 nan 0.000 0.409 48 S N 0.258 116.043 115.700 0.142 0.000 2.688 48 S HA 0.332 4.802 4.470 0.000 0.000 0.275 48 S C 0.693 175.367 174.600 0.123 0.000 1.175 48 S CA 0.070 58.351 58.200 0.135 0.000 0.818 48 S CB 1.207 64.522 63.200 0.191 0.000 1.157 48 S HN 0.231 nan 8.310 nan 0.000 0.482 49 S N -0.074 115.684 115.700 0.096 0.000 2.474 49 S HA -0.008 4.462 4.470 0.000 0.000 0.235 49 S C 1.313 175.937 174.600 0.040 0.000 0.997 49 S CA 1.301 59.539 58.200 0.062 0.000 0.949 49 S CB -1.075 62.153 63.200 0.046 0.000 0.766 49 S HN 1.286 nan 8.310 nan 0.000 0.517 50 T N -4.628 109.959 114.554 0.056 0.000 3.043 50 T HA 0.380 4.731 4.350 0.000 0.000 0.272 50 T C -0.431 174.127 174.700 -0.237 0.000 0.990 50 T CA -0.707 61.335 62.100 -0.096 0.000 0.897 50 T CB -0.260 68.515 68.868 -0.154 0.000 1.111 50 T HN 0.427 nan 8.240 nan 0.000 0.529 51 W N 0.928 122.228 121.300 -0.000 0.000 2.702 51 W HA 0.717 5.377 4.660 0.000 0.000 0.331 51 W C -1.077 175.448 176.519 0.011 0.000 1.049 51 W CA -0.873 56.469 57.345 -0.005 0.000 1.230 51 W CB 1.962 31.407 29.460 -0.025 0.000 1.408 51 W HN -0.146 nan 8.180 nan 0.000 0.492 52 V N 3.523 123.585 119.914 0.247 0.000 2.715 52 V HA 0.566 4.686 4.120 0.000 0.000 0.310 52 V C -0.523 175.684 176.094 0.188 0.000 1.054 52 V CA -1.113 61.290 62.300 0.173 0.000 0.928 52 V CB 1.839 33.725 31.823 0.105 0.000 1.007 52 V HN 0.267 nan 8.190 nan 0.000 0.437 53 V N 2.923 122.926 119.914 0.147 0.000 2.547 53 V HA 0.806 4.926 4.120 0.000 0.000 0.299 53 V C 0.109 176.264 176.094 0.101 0.000 1.040 53 V CA 0.105 62.484 62.300 0.132 0.000 0.913 53 V CB 1.780 33.672 31.823 0.114 0.000 0.992 53 V HN 0.987 nan 8.190 nan 0.000 0.449 54 S N 2.174 117.922 115.700 0.079 0.000 2.843 54 S HA 0.836 5.306 4.470 0.000 0.000 0.301 54 S C -0.935 173.659 174.600 -0.010 0.000 1.206 54 S CA 0.114 58.334 58.200 0.032 0.000 0.875 54 S CB 1.563 64.768 63.200 0.009 0.000 1.248 54 S HN 1.179 nan 8.310 nan 0.000 0.555 55 A N 0.735 123.504 122.820 -0.084 0.000 2.309 55 A HA 0.737 5.058 4.320 0.000 0.000 0.298 55 A C 1.129 178.589 177.584 -0.206 0.000 1.165 55 A CA 0.172 52.127 52.037 -0.137 0.000 0.821 55 A CB 0.470 19.341 19.000 -0.216 0.000 1.102 55 A HN 1.389 nan 8.150 nan 0.000 0.500 56 A N 1.360 124.012 122.820 -0.281 0.000 2.070 56 A HA -0.160 4.160 4.320 0.000 0.000 0.220 56 A C 1.714 179.029 177.584 -0.447 0.000 1.159 56 A CA 1.737 53.485 52.037 -0.482 0.000 0.656 56 A CB -0.936 17.425 19.000 -1.065 0.000 0.800 56 A HN 1.078 nan 8.150 nan 0.000 0.453 57 H N -2.437 116.468 119.070 -0.276 0.000 2.559 57 H HA 0.006 4.562 4.556 0.000 0.000 0.273 57 H C 1.180 176.592 175.328 0.140 0.000 1.000 57 H CA 1.179 57.239 56.048 0.020 0.000 1.195 57 H CB -0.531 29.325 29.762 0.156 0.000 1.368 57 H HN 0.395 nan 8.280 nan 0.000 0.592 58 c N 1.241 119.731 118.600 -0.183 0.000 2.697 58 c HA 0.084 4.654 4.570 0.000 0.000 0.267 58 c C 0.771 174.861 174.090 0.001 0.000 1.278 58 c CA -0.712 55.550 56.329 -0.112 0.000 1.708 58 c CB -2.316 40.010 42.510 -0.305 0.000 1.860 58 c HN 0.552 nan 8.230 nan 0.000 0.589 59 Y N 2.953 123.224 120.300 -0.050 0.000 2.811 59 Y HA 0.231 4.781 4.550 0.000 0.000 0.334 59 Y C 0.327 176.229 175.900 0.003 0.000 1.247 59 Y CA 1.162 59.242 58.100 -0.033 0.000 1.526 59 Y CB 0.224 38.661 38.460 -0.039 0.000 1.284 59 Y HN 0.103 nan 8.280 nan 0.000 0.586 60 K N 3.343 123.165 120.400 -0.964 0.000 2.527 60 K HA 0.222 4.542 4.320 0.000 0.000 0.260 60 K C 0.417 176.403 176.600 -1.024 0.000 0.937 60 K CA -0.542 55.270 56.287 -0.792 0.000 0.826 60 K CB 2.068 34.346 32.500 -0.371 0.000 1.359 60 K HN 0.698 nan 8.250 nan 0.000 0.434 61 S N 0.991 116.318 115.700 -0.621 0.000 2.399 61 S HA -0.057 4.413 4.470 0.000 0.000 0.231 61 S C 0.498 174.975 174.600 -0.205 0.000 1.022 61 S CA 1.171 59.202 58.200 -0.282 0.000 0.983 61 S CB 0.090 63.258 63.200 -0.053 0.000 0.803 61 S HN 0.246 nan 8.310 nan 0.000 0.480 62 R N 0.224 120.598 120.500 -0.210 0.000 2.561 62 R HA 0.588 4.928 4.340 0.000 0.000 0.297 62 R C -1.159 175.028 176.300 -0.188 0.000 0.969 62 R CA -0.259 55.745 56.100 -0.161 0.000 0.879 62 R CB 1.254 31.482 30.300 -0.121 0.000 1.178 62 R HN 0.179 nan 8.270 nan 0.000 0.445 63 I N 1.721 122.195 120.570 -0.160 0.000 2.498 63 I HA 0.268 4.439 4.170 0.000 0.000 0.290 63 I C -0.056 175.996 176.117 -0.109 0.000 1.032 63 I CA -0.748 60.459 61.300 -0.155 0.000 1.073 63 I CB 2.623 40.534 38.000 -0.148 0.000 1.251 63 I HN 0.277 nan 8.210 nan 0.000 0.426 64 Q N 5.205 124.944 119.800 -0.101 0.000 2.303 64 Q HA 0.456 4.797 4.340 0.000 0.000 0.257 64 Q C -1.383 174.620 176.000 0.005 0.000 0.941 64 Q CA -0.574 55.202 55.803 -0.045 0.000 0.931 64 Q CB 1.592 30.298 28.738 -0.053 0.000 1.215 64 Q HN 0.501 nan 8.270 nan 0.000 0.437 65 V N 5.323 125.256 119.914 0.030 0.000 2.432 65 V HA 0.394 4.515 4.120 0.000 0.000 0.275 65 V C -0.100 176.057 176.094 0.105 0.000 1.043 65 V CA -0.369 61.962 62.300 0.052 0.000 0.925 65 V CB 1.274 33.112 31.823 0.025 0.000 0.985 65 V HN 0.751 nan 8.190 nan 0.000 0.466 66 R N 4.955 125.521 120.500 0.110 0.000 2.387 66 R HA 0.783 5.123 4.340 0.000 0.000 0.314 66 R C -1.039 175.272 176.300 0.020 0.000 0.958 66 R CA -0.456 55.702 56.100 0.096 0.000 0.846 66 R CB 1.574 31.968 30.300 0.156 0.000 1.147 66 R HN 0.589 nan 8.270 nan 0.000 0.447 70 E N -0.271 120.011 120.200 0.136 0.000 2.231 70 E HA 0.504 4.854 4.350 0.000 0.000 0.277 70 E C 0.377 177.232 176.600 0.424 0.000 0.999 70 E CA -0.722 55.789 56.400 0.185 0.000 0.827 70 E CB 2.039 31.766 29.700 0.046 0.000 1.101 70 E HN 0.280 nan 8.360 nan 0.000 0.393 71 H N 1.646 120.868 119.070 0.254 0.000 2.338 71 H HA 0.128 4.685 4.556 0.000 0.000 0.291 71 H C 0.009 175.557 175.328 0.366 0.000 0.989 71 H CA 0.260 56.490 56.048 0.303 0.000 1.281 71 H CB 0.710 30.575 29.762 0.172 0.000 1.484 71 H HN 0.303 nan 8.280 nan 0.000 0.576 72 N N 1.579 120.405 118.700 0.210 0.000 2.457 72 N HA 0.059 4.799 4.740 0.000 0.000 0.250 72 N C 1.013 176.529 175.510 0.010 0.000 0.982 72 N CA -0.151 52.962 53.050 0.106 0.000 0.941 72 N CB 0.591 39.141 38.487 0.106 0.000 1.120 72 N HN 0.604 nan 8.380 nan 0.000 0.505 73 I N 0.804 121.297 120.570 -0.129 0.000 3.111 73 I HA 0.084 4.255 4.170 0.000 0.000 0.272 73 I C 1.309 177.319 176.117 -0.179 0.000 1.268 73 I CA 0.503 61.623 61.300 -0.300 0.000 1.467 73 I CB -0.031 37.553 38.000 -0.694 0.000 1.087 73 I HN 0.311 nan 8.210 nan 0.000 0.467 74 A N 1.594 124.354 122.820 -0.101 0.000 2.081 74 A HA 0.308 4.629 4.320 0.000 0.000 0.214 74 A C 1.200 178.764 177.584 -0.033 0.000 1.158 74 A CA 0.935 52.931 52.037 -0.068 0.000 0.724 74 A CB -0.287 18.689 19.000 -0.039 0.000 0.826 74 A HN 0.401 nan 8.150 nan 0.000 0.463 75 V N -3.488 116.419 119.914 -0.012 0.000 3.126 75 V HA 0.550 4.671 4.120 0.000 0.000 0.314 75 V C -0.967 175.137 176.094 0.016 0.000 1.138 75 V CA -1.599 60.704 62.300 0.004 0.000 1.034 75 V CB 1.332 33.163 31.823 0.013 0.000 1.075 75 V HN 0.143 nan 8.190 nan 0.000 0.442 76 N N 1.332 120.044 118.700 0.020 0.000 2.514 76 N HA 0.373 5.113 4.740 0.000 0.000 0.277 76 N C 0.301 175.812 175.510 0.003 0.000 1.126 76 N CA -0.005 53.061 53.050 0.026 0.000 0.978 76 N CB 1.689 40.193 38.487 0.028 0.000 1.106 76 N HN 0.862 nan 8.380 nan 0.000 0.461 77 E N 0.223 120.410 120.200 -0.020 0.000 2.508 77 E HA 0.176 4.526 4.350 0.000 0.000 0.217 77 E C 0.662 177.202 176.600 -0.100 0.000 0.896 77 E CA 0.090 56.459 56.400 -0.051 0.000 1.118 77 E CB 0.589 30.256 29.700 -0.056 0.000 1.133 77 E HN 0.801 nan 8.360 nan 0.000 0.526 78 G N 1.887 110.628 108.800 -0.098 0.000 2.159 78 G HA2 -0.315 3.645 3.960 0.000 0.000 0.256 78 G HA3 -0.315 3.645 3.960 0.000 0.000 0.256 78 G C 1.018 175.801 174.900 -0.194 0.000 0.977 78 G CA 1.022 46.050 45.100 -0.118 0.000 0.652 78 G HN 0.368 nan 8.290 nan 0.000 0.531 79 T N -2.310 112.092 114.554 -0.253 0.000 3.043 79 T HA 0.494 4.845 4.350 0.000 0.000 0.272 79 T C 0.355 174.912 174.700 -0.239 0.000 0.990 79 T CA 0.536 62.437 62.100 -0.332 0.000 0.897 79 T CB 0.844 69.332 68.868 -0.632 0.000 1.111 79 T HN 0.337 nan 8.240 nan 0.000 0.529 80 E N 1.870 121.907 120.200 -0.272 0.000 2.343 80 E HA 0.517 4.867 4.350 0.000 0.000 0.269 80 E C -0.404 175.908 176.600 -0.479 0.000 1.047 80 E CA -0.236 55.903 56.400 -0.435 0.000 0.874 80 E CB 0.785 30.046 29.700 -0.731 0.000 1.033 80 E HN 0.392 nan 8.360 nan 0.000 0.409 81 Q N 1.768 121.279 119.800 -0.482 0.000 2.310 81 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 81 Q C -1.250 174.510 176.000 -0.400 0.000 1.025 81 Q CA -0.568 55.028 55.803 -0.346 0.000 0.772 81 Q CB 1.213 29.862 28.738 -0.148 0.000 1.253 81 Q HN 0.423 nan 8.270 nan 0.000 0.450 82 F N 3.457 123.395 119.950 -0.022 0.000 2.361 82 F HA 0.496 5.023 4.527 0.000 0.000 0.364 82 F C 0.013 175.793 175.800 -0.033 0.000 1.120 82 F CA -0.507 57.476 58.000 -0.029 0.000 1.102 82 F CB 0.670 39.649 39.000 -0.035 0.000 1.183 82 F HN 0.290 nan 8.300 nan 0.000 0.476 83 I N 3.254 123.896 120.570 0.119 0.000 2.498 83 I HA 0.273 4.443 4.170 0.000 0.000 0.290 83 I C -0.654 175.472 176.117 0.015 0.000 1.032 83 I CA -0.959 60.367 61.300 0.044 0.000 1.073 83 I CB 1.800 39.801 38.000 0.002 0.000 1.251 83 I HN 0.372 nan 8.210 nan 0.000 0.426 84 D N 4.080 124.474 120.400 -0.011 0.000 2.341 84 D HA 0.156 4.796 4.640 0.000 0.000 0.245 84 D C 0.217 176.477 176.300 -0.068 0.000 1.106 84 D CA 0.078 54.054 54.000 -0.041 0.000 0.905 84 D CB 1.427 42.199 40.800 -0.047 0.000 1.202 84 D HN 0.566 nan 8.370 nan 0.000 0.426 85 S N 0.146 115.797 115.700 -0.082 0.000 2.579 85 S HA 0.092 4.563 4.470 0.000 0.000 0.275 85 S C 0.664 175.199 174.600 -0.107 0.000 1.345 85 S CA -0.736 57.400 58.200 -0.107 0.000 1.031 85 S CB 1.610 64.749 63.200 -0.100 0.000 0.892 85 S HN 0.316 nan 8.310 nan 0.000 0.529 86 V N 1.258 121.091 119.914 -0.136 0.000 3.455 86 V HA 0.405 4.526 4.120 0.000 0.000 0.250 86 V C 0.004 176.044 176.094 -0.091 0.000 1.230 86 V CA 0.674 62.909 62.300 -0.109 0.000 1.105 86 V CB -0.197 31.552 31.823 -0.123 0.000 0.850 86 V HN 0.897 nan 8.190 nan 0.000 0.461 87 K N -0.077 120.251 120.400 -0.119 0.000 2.464 87 K HA 0.699 5.019 4.320 0.000 0.000 0.253 87 K C -1.724 174.875 176.600 -0.003 0.000 0.933 87 K CA -0.547 55.714 56.287 -0.045 0.000 0.801 87 K CB 3.043 35.521 32.500 -0.037 0.000 1.271 87 K HN -0.053 nan 8.250 nan 0.000 0.430 88 V N 4.045 124.014 119.914 0.092 0.000 2.482 88 V HA 0.444 4.564 4.120 0.000 0.000 0.295 88 V C -0.874 175.366 176.094 0.244 0.000 1.026 88 V CA -0.675 61.719 62.300 0.156 0.000 0.856 88 V CB 1.421 33.327 31.823 0.139 0.000 1.001 88 V HN 0.641 nan 8.190 nan 0.000 0.424 89 I N 5.586 126.316 120.570 0.265 0.000 2.437 89 I HA 0.418 4.589 4.170 0.000 0.000 0.279 89 I C 0.103 176.410 176.117 0.316 0.000 1.028 89 I CA -0.194 61.271 61.300 0.276 0.000 1.142 89 I CB 1.482 39.654 38.000 0.285 0.000 1.266 89 I HN 0.454 nan 8.210 nan 0.000 0.461 90 M N 4.082 123.800 119.600 0.197 0.000 2.228 90 M HA 0.226 4.707 4.480 0.000 0.000 0.326 90 M C 0.628 177.002 176.300 0.123 0.000 1.122 90 M CA -0.338 55.028 55.300 0.109 0.000 1.161 90 M CB 0.423 32.984 32.600 -0.066 0.000 1.437 90 M HN 0.475 nan 8.290 nan 0.000 0.465 91 H N 2.786 121.747 119.070 -0.182 0.000 3.001 91 H HA 0.020 4.576 4.556 0.000 0.000 0.334 91 H C -1.927 173.265 175.328 -0.226 0.000 1.034 91 H CA -0.596 55.095 56.048 -0.595 0.000 1.420 91 H CB 0.822 30.124 29.762 -0.767 0.000 1.405 91 H HN 0.341 nan 8.280 nan 0.000 0.593 92 P HA -0.093 nan 4.420 nan 0.000 0.218 92 P C 0.507 177.765 177.300 -0.070 0.000 1.146 92 P CA 1.334 64.293 63.100 -0.234 0.000 0.813 92 P CB 0.374 31.930 31.700 -0.241 0.000 0.778 93 S N -2.735 113.017 115.700 0.086 0.000 2.601 93 S HA 0.116 4.586 4.470 0.000 0.000 0.244 93 S C 0.056 174.758 174.600 0.168 0.000 1.001 93 S CA -0.584 57.713 58.200 0.163 0.000 0.984 93 S CB -0.808 62.494 63.200 0.170 0.000 0.842 93 S HN 0.118 nan 8.310 nan 0.000 0.474 94 Y N 3.760 124.099 120.300 0.065 0.000 2.810 94 Y HA 0.156 4.706 4.550 0.000 0.000 0.332 94 Y C 0.064 175.949 175.900 -0.024 0.000 1.243 94 Y CA -0.191 57.904 58.100 -0.007 0.000 1.537 94 Y CB 0.182 38.631 38.460 -0.019 0.000 1.265 94 Y HN 0.080 nan 8.280 nan 0.000 0.572 95 N N 3.656 121.965 118.700 -0.651 0.000 2.518 95 N HA 0.091 4.832 4.740 0.000 0.000 0.254 95 N C 0.237 175.195 175.510 -0.921 0.000 0.979 95 N CA 0.224 52.906 53.050 -0.614 0.000 0.930 95 N CB 1.211 39.520 38.487 -0.298 0.000 1.152 95 N HN 0.747 nan 8.380 nan 0.000 0.505 96 S N 3.408 118.558 115.700 -0.917 0.000 2.474 96 S HA -0.031 4.439 4.470 0.000 0.000 0.235 96 S C 1.493 175.906 174.600 -0.311 0.000 0.997 96 S CA 0.540 58.391 58.200 -0.582 0.000 0.949 96 S CB 0.087 63.144 63.200 -0.238 0.000 0.766 96 S HN 0.570 nan 8.310 nan 0.000 0.517 97 R N 2.265 122.592 120.500 -0.287 0.000 2.075 97 R HA 0.068 4.409 4.340 0.000 0.000 0.226 97 R C 1.352 177.497 176.300 -0.259 0.000 1.114 97 R CA 1.420 57.391 56.100 -0.216 0.000 0.972 97 R CB -0.303 29.897 30.300 -0.168 0.000 0.869 97 R HN 0.697 nan 8.270 nan 0.000 0.437 98 N N 0.082 118.607 118.700 -0.291 0.000 2.177 98 N HA 0.040 4.780 4.740 0.000 0.000 0.218 98 N C 0.184 175.447 175.510 -0.411 0.000 1.182 98 N CA -0.068 52.773 53.050 -0.349 0.000 0.882 98 N CB 0.260 38.604 38.487 -0.238 0.000 1.052 98 N HN 0.096 nan 8.380 nan 0.000 0.519 99 L N -0.143 120.881 121.223 -0.331 0.000 3.843 99 L HA -0.233 4.108 4.340 0.000 0.000 0.411 99 L C -0.614 176.242 176.870 -0.023 0.000 1.205 99 L CA 0.645 55.391 54.840 -0.156 0.000 0.945 99 L CB -1.821 40.090 42.059 -0.247 0.000 1.929 99 L HN 0.215 nan 8.230 nan 0.000 0.934 100 D N 1.409 121.763 120.400 -0.078 0.000 2.382 100 D HA 0.147 4.787 4.640 0.000 0.000 0.245 100 D C 0.967 177.298 176.300 0.051 0.000 1.120 100 D CA 0.399 54.398 54.000 -0.002 0.000 0.890 100 D CB 0.410 41.187 40.800 -0.038 0.000 1.201 100 D HN 0.256 nan 8.370 nan 0.000 0.433 101 N N 2.438 121.170 118.700 0.054 0.000 2.756 101 N HA -0.225 4.515 4.740 0.000 0.000 0.248 101 N C -1.051 174.449 175.510 -0.017 0.000 1.062 101 N CA 0.409 53.408 53.050 -0.084 0.000 0.696 101 N CB -0.982 37.369 38.487 -0.227 0.000 0.946 101 N HN 0.506 nan 8.380 nan 0.000 0.548 102 D N 1.326 121.760 120.400 0.057 0.000 2.517 102 D HA 0.477 5.117 4.640 0.000 0.000 0.220 102 D C -0.029 176.209 176.300 -0.103 0.000 1.158 102 D CA 0.025 54.067 54.000 0.070 0.000 0.992 102 D CB -0.126 40.807 40.800 0.223 0.000 1.058 102 D HN 0.481 nan 8.370 nan 0.000 0.516 103 I N 2.100 122.538 120.570 -0.220 0.000 2.827 103 I HA 0.459 4.630 4.170 0.000 0.000 0.298 103 I C -1.795 174.285 176.117 -0.062 0.000 1.235 103 I CA -0.896 60.295 61.300 -0.181 0.000 1.021 103 I CB 1.816 39.575 38.000 -0.403 0.000 1.259 103 I HN 0.201 nan 8.210 nan 0.000 0.427 104 M N 7.334 126.990 119.600 0.094 0.000 2.465 104 M HA 0.539 5.019 4.480 0.000 0.000 0.284 104 M C -2.353 174.104 176.300 0.262 0.000 1.212 104 M CA -0.578 54.844 55.300 0.203 0.000 0.910 104 M CB 2.247 34.898 32.600 0.085 0.000 1.725 104 M HN 0.507 nan 8.290 nan 0.000 0.477 105 L N 4.718 126.132 121.223 0.318 0.000 2.329 105 L HA 0.651 4.991 4.340 0.000 0.000 0.279 105 L C -1.205 175.869 176.870 0.340 0.000 1.014 105 L CA -0.751 54.272 54.840 0.305 0.000 0.814 105 L CB 2.146 44.324 42.059 0.197 0.000 1.257 105 L HN 0.691 nan 8.230 nan 0.000 0.424 106 I N 3.190 123.931 120.570 0.285 0.000 2.436 106 I HA 0.322 4.492 4.170 0.000 0.000 0.289 106 I C -0.281 175.733 176.117 -0.171 0.000 1.010 106 I CA -0.510 60.837 61.300 0.077 0.000 1.098 106 I CB 1.955 39.974 38.000 0.031 0.000 1.266 106 I HN 0.467 nan 8.210 nan 0.000 0.434 107 K N 6.963 127.032 120.400 -0.552 0.000 2.183 107 K HA 0.570 4.890 4.320 0.000 0.000 0.274 107 K C -0.930 175.358 176.600 -0.521 0.000 1.009 107 K CA -0.560 55.082 56.287 -1.076 0.000 0.888 107 K CB 0.966 32.647 32.500 -1.365 0.000 1.078 107 K HN 0.547 nan 8.250 nan 0.000 0.459 108 L N 3.069 124.033 121.223 -0.433 0.000 2.395 108 L HA 0.099 4.440 4.340 0.000 0.000 0.269 108 L C 1.586 178.330 176.870 -0.209 0.000 1.133 108 L CA -0.331 54.369 54.840 -0.233 0.000 0.812 108 L CB 1.486 43.450 42.059 -0.159 0.000 1.125 108 L HN 0.838 nan 8.230 nan 0.000 0.452 109 S N 0.709 116.327 115.700 -0.136 0.000 2.515 109 S HA -0.036 4.435 4.470 0.000 0.000 0.231 109 S C 0.287 174.836 174.600 -0.084 0.000 0.987 109 S CA 0.270 58.406 58.200 -0.107 0.000 0.936 109 S CB -0.352 62.803 63.200 -0.075 0.000 0.766 109 S HN 0.743 nan 8.310 nan 0.000 0.528 110 K N -0.122 120.230 120.400 -0.079 0.000 2.568 110 K HA 0.518 4.839 4.320 0.000 0.000 0.273 110 K C -3.612 172.956 176.600 -0.053 0.000 0.951 110 K CA -2.249 54.005 56.287 -0.054 0.000 0.854 110 K CB 0.855 33.335 32.500 -0.033 0.000 1.424 110 K HN -0.164 nan 8.250 nan 0.000 0.427 111 P HA 0.045 nan 4.420 nan 0.000 0.271 111 P C -0.545 176.748 177.300 -0.012 0.000 1.218 111 P CA -0.139 62.948 63.100 -0.021 0.000 0.780 111 P CB 0.954 32.651 31.700 -0.005 0.000 0.901 112 A N 3.027 125.845 122.820 -0.004 0.000 2.351 112 A HA 0.360 4.680 4.320 0.000 0.000 0.257 112 A C 0.350 177.939 177.584 0.009 0.000 1.087 112 A CA -0.217 51.820 52.037 0.001 0.000 0.798 112 A CB -0.165 18.843 19.000 0.012 0.000 1.033 112 A HN 0.512 nan 8.150 nan 0.000 0.488 113 S N 1.540 117.244 115.700 0.007 0.000 2.452 113 S HA 0.431 4.902 4.470 0.000 0.000 0.284 113 S C -0.100 174.516 174.600 0.025 0.000 1.171 113 S CA -0.372 57.837 58.200 0.014 0.000 1.064 113 S CB 0.179 63.385 63.200 0.009 0.000 0.967 113 S HN 0.491 nan 8.310 nan 0.000 0.484 114 L N 4.229 125.470 121.223 0.031 0.000 2.371 114 L HA 0.493 4.833 4.340 0.000 0.000 0.272 114 L C 0.407 177.301 176.870 0.041 0.000 1.124 114 L CA -0.418 54.445 54.840 0.040 0.000 0.816 114 L CB 0.321 42.403 42.059 0.040 0.000 1.129 114 L HN 0.800 nan 8.230 nan 0.000 0.448 115 N N -1.099 117.630 118.700 0.049 0.000 3.517 115 N HA 0.143 4.883 4.740 0.000 0.000 0.329 115 N C 0.063 175.587 175.510 0.022 0.000 1.569 115 N CA -0.370 52.711 53.050 0.051 0.000 0.852 115 N CB 0.288 38.828 38.487 0.089 0.000 1.955 115 N HN 0.232 nan 8.380 nan 0.000 0.555 116 S N -1.495 114.193 115.700 -0.021 0.000 2.419 116 S HA -0.066 4.405 4.470 0.000 0.000 0.233 116 S C 0.894 175.277 174.600 -0.362 0.000 1.016 116 S CA 1.074 59.142 58.200 -0.219 0.000 0.974 116 S CB -0.681 62.283 63.200 -0.392 0.000 0.786 116 S HN 0.514 nan 8.310 nan 0.000 0.492 117 Y N 0.615 120.905 120.300 -0.017 0.000 2.497 117 Y HA 0.368 4.918 4.550 0.000 0.000 0.265 117 Y C 0.414 176.304 175.900 -0.016 0.000 1.111 117 Y CA -0.150 57.938 58.100 -0.021 0.000 1.288 117 Y CB 0.570 39.018 38.460 -0.020 0.000 1.082 117 Y HN -0.002 nan 8.280 nan 0.000 0.536 118 V N 1.101 121.087 119.914 0.120 0.000 2.447 118 V HA 0.444 4.565 4.120 0.000 0.000 0.292 118 V C -0.525 175.608 176.094 0.064 0.000 1.021 118 V CA -0.760 61.591 62.300 0.084 0.000 0.850 118 V CB 1.242 33.109 31.823 0.073 0.000 1.005 118 V HN 0.156 nan 8.190 nan 0.000 0.426 119 S N 2.448 118.191 115.700 0.072 0.000 2.661 119 S HA 0.845 5.315 4.470 0.000 0.000 0.285 119 S C -0.232 174.452 174.600 0.141 0.000 1.138 119 S CA -0.496 57.756 58.200 0.087 0.000 0.855 119 S CB 2.243 65.486 63.200 0.072 0.000 1.136 119 S HN 0.805 nan 8.310 nan 0.000 0.484 120 T N -1.595 113.035 114.554 0.126 0.000 2.927 120 T HA 0.713 5.064 4.350 0.000 0.000 0.281 120 T C -0.279 174.497 174.700 0.126 0.000 0.998 120 T CA -0.741 61.435 62.100 0.127 0.000 1.019 120 T CB 1.307 70.226 68.868 0.085 0.000 1.061 120 T HN 1.014 nan 8.240 nan 0.000 0.518 121 V N 0.834 120.782 119.914 0.057 0.000 2.581 121 V HA 0.754 4.874 4.120 0.000 0.000 0.303 121 V C 0.241 176.305 176.094 -0.050 0.000 1.041 121 V CA -0.852 61.404 62.300 -0.072 0.000 0.907 121 V CB 1.114 32.709 31.823 -0.381 0.000 0.994 121 V HN 1.396 nan 8.190 nan 0.000 0.442 122 A N 6.215 129.004 122.820 -0.052 0.000 2.371 122 A HA 0.615 4.935 4.320 0.000 0.000 0.257 122 A C -0.173 177.388 177.584 -0.038 0.000 1.089 122 A CA -0.368 51.650 52.037 -0.032 0.000 0.794 122 A CB 0.128 19.113 19.000 -0.026 0.000 1.029 122 A HN 0.905 nan 8.150 nan 0.000 0.488 123 L N 2.942 124.154 121.223 -0.019 0.000 2.453 123 L HA 0.301 4.641 4.340 0.000 0.000 0.261 123 L C -1.651 175.214 176.870 -0.008 0.000 1.179 123 L CA -1.640 53.197 54.840 -0.006 0.000 0.813 123 L CB 0.621 42.682 42.059 0.003 0.000 1.110 123 L HN 0.540 nan 8.230 nan 0.000 0.466 124 P HA 0.080 nan 4.420 nan 0.000 0.271 124 P C -0.743 176.550 177.300 -0.011 0.000 1.216 124 P CA -0.381 62.712 63.100 -0.012 0.000 0.771 124 P CB 1.093 32.789 31.700 -0.007 0.000 0.864 128 c N 2.156 120.717 118.600 -0.065 0.000 2.601 128 c HA 0.800 5.370 4.570 0.000 0.000 0.409 128 c C 1.403 175.416 174.090 -0.129 0.000 1.293 128 c CA 0.229 56.499 56.329 -0.099 0.000 2.101 128 c CB -0.330 42.124 42.510 -0.093 0.000 2.639 128 c HN 1.066 nan 8.230 nan 0.000 0.592 129 A N 3.449 126.154 122.820 -0.192 0.000 2.340 129 A HA 0.599 4.919 4.320 0.000 0.000 0.268 129 A C 0.536 178.001 177.584 -0.199 0.000 1.100 129 A CA -0.232 51.690 52.037 -0.190 0.000 0.803 129 A CB 0.281 19.143 19.000 -0.231 0.000 1.043 129 A HN 1.026 nan 8.150 nan 0.000 0.488 133 G N 1.108 109.867 108.800 -0.068 0.000 2.225 133 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 133 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 133 G C 0.167 175.030 174.900 -0.062 0.000 0.988 133 G CA 0.264 45.331 45.100 -0.056 0.000 0.625 133 G HN 1.134 nan 8.290 nan 0.000 0.527 134 T N 2.237 116.742 114.554 -0.083 0.000 2.934 134 T HA 0.400 4.750 4.350 0.000 0.000 0.306 134 T C 0.786 175.441 174.700 -0.075 0.000 1.042 134 T CA 0.217 62.269 62.100 -0.081 0.000 1.145 134 T CB 0.743 69.544 68.868 -0.112 0.000 0.982 134 T HN 0.449 nan 8.240 nan 0.000 0.544 135 R N 1.539 122.010 120.500 -0.048 0.000 2.349 135 R HA 0.556 4.896 4.340 0.000 0.000 0.299 135 R C -0.615 175.667 176.300 -0.029 0.000 1.027 135 R CA -0.560 55.522 56.100 -0.029 0.000 0.958 135 R CB 0.689 30.991 30.300 0.003 0.000 1.047 135 R HN 0.625 nan 8.270 nan 0.000 0.468 136 c N 2.086 120.669 118.600 -0.028 0.000 3.108 136 c HA 0.586 5.157 4.570 0.000 0.000 0.321 136 c C -1.077 173.018 174.090 0.010 0.000 1.357 136 c CA -0.889 55.424 56.329 -0.027 0.000 1.562 136 c CB 1.612 44.081 42.510 -0.068 0.000 2.003 136 c HN 0.658 nan 8.230 nan 0.000 0.460 137 L N 1.377 122.612 121.223 0.021 0.000 2.356 137 L HA 0.846 5.186 4.340 0.000 0.000 0.277 137 L C -0.595 176.293 176.870 0.030 0.000 0.996 137 L CA -0.080 54.791 54.840 0.050 0.000 0.822 137 L CB 1.398 43.513 42.059 0.093 0.000 1.256 137 L HN 0.608 nan 8.230 nan 0.000 0.413 138 V N 4.633 124.554 119.914 0.012 0.000 2.815 138 V HA 0.948 5.069 4.120 0.000 0.000 0.314 138 V C -0.638 175.446 176.094 -0.016 0.000 1.064 138 V CA 0.264 62.576 62.300 0.019 0.000 0.952 138 V CB 2.314 34.157 31.823 0.034 0.000 1.020 138 V HN 1.033 nan 8.190 nan 0.000 0.439 139 S N 3.371 119.058 115.700 -0.020 0.000 2.556 139 S HA 1.023 5.493 4.470 0.000 0.000 0.271 139 S C -0.407 174.100 174.600 -0.155 0.000 1.135 139 S CA -0.167 57.953 58.200 -0.133 0.000 0.858 139 S CB 1.686 64.793 63.200 -0.154 0.000 1.114 139 S HN 1.976 nan 8.310 nan 0.000 0.468 140 G N -0.175 108.444 108.800 -0.302 0.000 2.316 140 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 140 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 140 G C -1.422 173.297 174.900 -0.302 0.000 1.399 140 G CA -0.821 44.125 45.100 -0.256 0.000 0.833 140 G HN 0.645 nan 8.290 nan 0.000 0.565 141 W N 1.272 122.591 121.300 0.032 0.000 3.067 141 W HA 0.398 5.058 4.660 0.000 0.000 0.417 141 W C 1.058 177.653 176.519 0.127 0.000 1.029 141 W CA -0.145 57.221 57.345 0.036 0.000 1.992 141 W CB 0.792 30.253 29.460 0.002 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 1.174 110.140 108.800 0.276 0.000 2.611 142 G HA2 -0.076 3.885 3.960 0.000 0.000 0.273 142 G HA3 -0.076 3.885 3.960 0.000 0.000 0.273 142 G C 0.026 174.966 174.900 0.067 0.000 1.305 142 G CA -0.427 44.847 45.100 0.291 0.000 1.010 142 G HN -0.060 nan 8.290 nan 0.000 0.509 143 N N -0.603 118.005 118.700 -0.153 0.000 2.412 143 N HA -0.005 4.736 4.740 0.000 0.000 0.258 143 N C 1.449 176.819 175.510 -0.233 0.000 1.236 143 N CA -0.004 52.721 53.050 -0.542 0.000 0.882 143 N CB 0.642 38.849 38.487 -0.467 0.000 1.066 143 N HN 0.323 nan 8.380 nan 0.000 0.465 144 L N 0.591 121.674 121.223 -0.234 0.000 2.554 144 L HA 0.103 4.443 4.340 0.000 0.000 0.226 144 L C 0.895 177.717 176.870 -0.080 0.000 1.137 144 L CA 0.290 55.063 54.840 -0.111 0.000 0.863 144 L CB -0.201 41.809 42.059 -0.082 0.000 0.985 144 L HN 0.365 nan 8.230 nan 0.000 0.451 145 S N -0.861 114.779 115.700 -0.100 0.000 2.538 145 S HA 0.559 5.030 4.470 0.000 0.000 0.288 145 S C 0.718 175.300 174.600 -0.031 0.000 1.108 145 S CA -0.415 57.753 58.200 -0.054 0.000 0.971 145 S CB 1.887 65.055 63.200 -0.054 0.000 1.041 145 S HN 0.153 nan 8.310 nan 0.000 0.483 146 G N 1.250 110.049 108.800 -0.001 0.000 2.985 146 G HA2 0.123 4.083 3.960 0.000 0.000 0.209 146 G HA3 0.123 4.083 3.960 0.000 0.000 0.209 146 G C 0.729 175.643 174.900 0.023 0.000 1.165 146 G CA 0.462 45.575 45.100 0.020 0.000 0.776 146 G HN 0.942 nan 8.290 nan 0.000 0.541 147 S N -0.769 114.939 115.700 0.013 0.000 2.780 147 S HA 0.456 4.927 4.470 0.000 0.000 0.248 147 S C 0.434 175.044 174.600 0.017 0.000 1.036 147 S CA 0.358 58.569 58.200 0.018 0.000 1.061 147 S CB 0.293 63.502 63.200 0.015 0.000 1.037 147 S HN 0.635 nan 8.310 nan 0.000 0.584 148 S N 0.067 115.773 115.700 0.010 0.000 2.661 148 S HA 0.658 5.128 4.470 0.000 0.000 0.268 148 S C -1.178 173.425 174.600 0.005 0.000 1.162 148 S CA -0.735 57.475 58.200 0.017 0.000 0.817 148 S CB 0.945 64.153 63.200 0.012 0.000 1.141 148 S HN 0.043 nan 8.310 nan 0.000 0.477 149 S N 1.904 117.626 115.700 0.037 0.000 2.423 149 S HA 0.528 4.999 4.470 0.000 0.000 0.317 149 S C -0.892 173.714 174.600 0.010 0.000 1.065 149 S CA -0.719 57.517 58.200 0.060 0.000 1.111 149 S CB -0.526 62.813 63.200 0.232 0.000 0.968 149 S HN 0.532 nan 8.310 nan 0.000 0.474 150 N N 2.771 121.360 118.700 -0.185 0.000 2.549 150 N HA 0.249 4.989 4.740 0.000 0.000 0.281 150 N C -1.731 173.621 175.510 -0.264 0.000 1.084 150 N CA -0.241 52.746 53.050 -0.104 0.000 0.862 150 N CB 1.370 39.818 38.487 -0.066 0.000 1.333 150 N HN 0.440 nan 8.380 nan 0.000 0.523 151 Y N 2.002 122.328 120.300 0.043 0.000 2.361 151 Y HA 0.418 4.968 4.550 0.000 0.000 0.332 151 Y C -1.506 174.423 175.900 0.048 0.000 1.101 151 Y CA -1.361 56.770 58.100 0.050 0.000 1.137 151 Y CB 1.052 39.535 38.460 0.040 0.000 1.207 151 Y HN 0.362 nan 8.280 nan 0.000 0.463 152 P HA 0.205 nan 4.420 nan 0.000 0.278 152 P C -0.646 176.763 177.300 0.182 0.000 1.258 152 P CA -0.310 62.880 63.100 0.149 0.000 0.811 152 P CB 1.877 33.648 31.700 0.117 0.000 1.063 153 D N -0.920 119.557 120.400 0.128 0.000 2.324 153 D HA 0.008 4.648 4.640 0.000 0.000 0.212 153 D C 0.696 177.104 176.300 0.180 0.000 0.984 153 D CA 1.200 55.259 54.000 0.098 0.000 0.885 153 D CB -0.072 40.757 40.800 0.049 0.000 0.996 153 D HN 0.498 nan 8.370 nan 0.000 0.505 154 T N -0.601 114.031 114.554 0.131 0.000 2.902 154 T HA 0.438 4.788 4.350 0.000 0.000 0.283 154 T C 0.110 174.733 174.700 -0.129 0.000 1.009 154 T CA -0.980 61.115 62.100 -0.008 0.000 1.051 154 T CB 2.003 70.807 68.868 -0.107 0.000 0.999 154 T HN -0.156 nan 8.240 nan 0.000 0.474 155 L N 2.986 123.943 121.223 -0.442 0.000 2.559 155 L HA 0.255 4.595 4.340 0.000 0.000 0.274 155 L C 0.149 176.725 176.870 -0.489 0.000 1.205 155 L CA 0.534 54.866 54.840 -0.847 0.000 0.907 155 L CB -0.200 41.351 42.059 -0.847 0.000 1.153 155 L HN 0.590 nan 8.230 nan 0.000 0.490 156 R N 3.861 124.083 120.500 -0.463 0.000 2.668 156 R HA 0.562 4.903 4.340 0.000 0.000 0.279 156 R C -0.918 175.152 176.300 -0.383 0.000 0.976 156 R CA -0.518 55.383 56.100 -0.332 0.000 0.978 156 R CB 1.187 31.356 30.300 -0.219 0.000 1.133 156 R HN 0.652 nan 8.270 nan 0.000 0.484 157 c N 1.935 120.210 118.600 -0.540 0.000 2.634 157 c HA 0.716 5.287 4.570 0.000 0.000 0.313 157 c C -0.981 172.703 174.090 -0.676 0.000 1.198 157 c CA -0.673 55.274 56.329 -0.637 0.000 1.605 157 c CB 1.761 43.757 42.510 -0.857 0.000 2.196 157 c HN 0.700 nan 8.230 nan 0.000 0.486 158 L N 2.922 123.983 121.223 -0.271 0.000 2.493 158 L HA 0.520 4.860 4.340 0.000 0.000 0.265 158 L C -1.316 175.630 176.870 0.126 0.000 0.954 158 L CA 0.148 54.985 54.840 -0.005 0.000 0.844 158 L CB 1.731 43.823 42.059 0.056 0.000 1.302 158 L HN 0.639 nan 8.230 nan 0.000 0.405 159 D N 6.261 126.818 120.400 0.262 0.000 2.225 159 D HA 0.572 5.212 4.640 0.000 0.000 0.248 159 D C -0.662 175.786 176.300 0.246 0.000 1.096 159 D CA 0.079 54.210 54.000 0.219 0.000 0.863 159 D CB 1.760 42.695 40.800 0.226 0.000 1.156 159 D HN 0.639 nan 8.370 nan 0.000 0.450 160 L N -0.434 120.854 121.223 0.109 0.000 2.518 160 L HA 0.697 5.037 4.340 0.000 0.000 0.257 160 L C -3.213 173.573 176.870 -0.140 0.000 0.980 160 L CA -2.026 52.787 54.840 -0.044 0.000 0.837 160 L CB 3.046 45.042 42.059 -0.106 0.000 1.410 160 L HN 0.026 nan 8.230 nan 0.000 0.410 161 P HA 0.412 nan 4.420 nan 0.000 0.290 161 P C -0.536 176.664 177.300 -0.166 0.000 1.275 161 P CA -0.470 62.522 63.100 -0.180 0.000 0.841 161 P CB 1.973 33.579 31.700 -0.156 0.000 1.042 162 I N 2.477 122.978 120.570 -0.116 0.000 2.556 162 I HA 0.073 4.243 4.170 0.000 0.000 0.284 162 I C 0.924 177.011 176.117 -0.050 0.000 1.114 162 I CA -0.086 61.170 61.300 -0.072 0.000 1.418 162 I CB 0.031 37.919 38.000 -0.187 0.000 1.394 162 I HN 0.147 nan 8.210 nan 0.000 0.552 163 L N 5.252 126.480 121.223 0.008 0.000 2.416 163 L HA 0.331 4.671 4.340 0.000 0.000 0.262 163 L C 0.717 177.598 176.870 0.019 0.000 1.093 163 L CA -0.645 54.196 54.840 0.002 0.000 0.801 163 L CB 1.316 43.385 42.059 0.016 0.000 1.191 163 L HN 0.672 nan 8.230 nan 0.000 0.459 164 S N -0.418 115.289 115.700 0.011 0.000 2.579 164 S HA 0.053 4.523 4.470 0.000 0.000 0.275 164 S C 1.028 175.650 174.600 0.036 0.000 1.345 164 S CA -0.494 57.715 58.200 0.015 0.000 1.031 164 S CB 1.192 64.398 63.200 0.010 0.000 0.892 164 S HN 0.609 nan 8.310 nan 0.000 0.529 165 S N 2.182 117.904 115.700 0.036 0.000 2.383 165 S HA -0.164 4.306 4.470 0.000 0.000 0.229 165 S C 2.272 176.901 174.600 0.049 0.000 1.030 165 S CA 1.452 59.682 58.200 0.050 0.000 1.002 165 S CB -0.896 62.328 63.200 0.040 0.000 0.829 165 S HN 0.962 nan 8.310 nan 0.000 0.467 166 S N 1.944 117.665 115.700 0.035 0.000 2.382 166 S HA -0.061 4.409 4.470 0.000 0.000 0.228 166 S C 1.970 176.591 174.600 0.035 0.000 1.027 166 S CA 1.232 59.452 58.200 0.033 0.000 0.991 166 S CB -0.648 62.566 63.200 0.023 0.000 0.823 166 S HN 0.381 nan 8.310 nan 0.000 0.469 167 S N 0.669 116.389 115.700 0.033 0.000 2.382 167 S HA -0.104 4.366 4.470 0.000 0.000 0.228 167 S C 2.131 176.758 174.600 0.045 0.000 1.027 167 S CA 1.005 59.223 58.200 0.030 0.000 0.991 167 S CB -0.841 62.374 63.200 0.025 0.000 0.823 167 S HN 0.745 nan 8.310 nan 0.000 0.469 168 c N 2.551 121.194 118.600 0.071 0.000 2.446 168 c HA -0.016 4.554 4.570 0.000 0.000 0.277 168 c C 2.502 176.680 174.090 0.146 0.000 1.275 168 c CA 0.705 57.104 56.329 0.117 0.000 1.727 168 c CB -1.559 41.018 42.510 0.112 0.000 2.010 168 c HN 0.529 nan 8.230 nan 0.000 0.486 169 N N 0.924 119.688 118.700 0.106 0.000 2.270 169 N HA -0.080 4.660 4.740 0.000 0.000 0.181 169 N C 1.952 177.513 175.510 0.085 0.000 1.016 169 N CA 1.696 54.812 53.050 0.109 0.000 0.870 169 N CB -0.390 38.145 38.487 0.081 0.000 0.979 169 N HN 0.761 nan 8.380 nan 0.000 0.431 170 S N 0.213 115.942 115.700 0.049 0.000 2.436 170 S HA 0.142 4.612 4.470 0.000 0.000 0.228 170 S C 2.073 176.660 174.600 -0.022 0.000 1.014 170 S CA 0.606 58.818 58.200 0.021 0.000 0.950 170 S CB -0.042 63.165 63.200 0.012 0.000 0.784 170 S HN 0.277 nan 8.310 nan 0.000 0.504 171 A N 0.458 123.241 122.820 -0.062 0.000 1.929 171 A HA 0.208 4.528 4.320 0.000 0.000 0.216 171 A C 0.577 177.886 177.584 -0.459 0.000 1.176 171 A CA 0.613 52.484 52.037 -0.276 0.000 0.628 171 A CB -0.481 18.326 19.000 -0.321 0.000 0.816 171 A HN 0.622 nan 8.150 nan 0.000 0.444 172 Y N 0.297 120.638 120.300 0.069 0.000 2.562 172 Y HA 0.287 4.837 4.550 0.000 0.000 0.363 172 Y C -2.524 173.459 175.900 0.138 0.000 0.991 172 Y CA -3.162 55.019 58.100 0.135 0.000 1.121 172 Y CB 0.545 39.066 38.460 0.101 0.000 1.159 172 Y HN 0.166 nan 8.280 nan 0.000 0.651 173 P HA 0.071 nan 4.420 nan 0.000 0.263 173 P C 1.005 178.400 177.300 0.159 0.000 1.195 173 P CA 1.354 64.542 63.100 0.147 0.000 0.762 173 P CB 1.186 32.942 31.700 0.094 0.000 0.799 174 G N 3.453 112.332 108.800 0.132 0.000 2.179 174 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 174 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 174 G C 0.713 175.685 174.900 0.120 0.000 0.977 174 G CA 0.169 45.332 45.100 0.106 0.000 0.641 174 G HN 0.578 nan 8.290 nan 0.000 0.533 175 Q N -0.889 119.022 119.800 0.184 0.000 2.245 175 Q HA 0.327 4.667 4.340 0.000 0.000 0.236 175 Q C 0.576 176.703 176.000 0.212 0.000 0.842 175 Q CA -0.154 55.763 55.803 0.190 0.000 0.945 175 Q CB 1.031 29.954 28.738 0.308 0.000 1.122 175 Q HN 0.486 nan 8.270 nan 0.000 0.506 176 I N 2.872 123.558 120.570 0.193 0.000 2.325 176 I HA 0.107 4.277 4.170 0.000 0.000 0.291 176 I C 0.967 177.150 176.117 0.111 0.000 1.019 176 I CA 0.234 61.628 61.300 0.158 0.000 1.302 176 I CB 0.711 38.788 38.000 0.128 0.000 1.401 176 I HN 0.063 nan 8.210 nan 0.000 0.485 177 T N 1.649 116.263 114.554 0.101 0.000 2.884 177 T HA 0.250 4.600 4.350 0.000 0.000 0.277 177 T C 1.212 175.953 174.700 0.069 0.000 0.976 177 T CA -0.298 61.843 62.100 0.069 0.000 0.956 177 T CB 1.073 69.972 68.868 0.053 0.000 1.113 177 T HN 0.561 nan 8.240 nan 0.000 0.554 178 S N 0.129 115.857 115.700 0.047 0.000 2.547 178 S HA -0.038 4.432 4.470 0.000 0.000 0.235 178 S C 1.023 175.653 174.600 0.049 0.000 0.980 178 S CA 0.065 58.290 58.200 0.041 0.000 0.941 178 S CB -0.601 62.605 63.200 0.011 0.000 0.763 178 S HN 0.709 nan 8.310 nan 0.000 0.532 179 N N 0.786 119.527 118.700 0.068 0.000 2.235 179 N HA 0.359 5.099 4.740 0.000 0.000 0.209 179 N C -0.374 175.236 175.510 0.167 0.000 1.122 179 N CA 0.253 53.367 53.050 0.107 0.000 0.845 179 N CB 0.253 38.819 38.487 0.131 0.000 1.004 179 N HN 0.511 nan 8.380 nan 0.000 0.499 180 M N 0.253 119.938 119.600 0.143 0.000 2.572 180 M HA 0.482 4.962 4.480 0.000 0.000 0.299 180 M C -1.181 175.217 176.300 0.163 0.000 1.205 180 M CA -1.040 54.319 55.300 0.099 0.000 0.876 180 M CB 2.481 35.116 32.600 0.058 0.000 1.728 180 M HN -0.056 nan 8.290 nan 0.000 0.458 181 F N -1.074 118.906 119.950 0.049 0.000 2.626 181 F HA 0.839 5.366 4.527 0.000 0.000 0.311 181 F C -1.511 174.325 175.800 0.060 0.000 1.088 181 F CA -1.276 56.747 58.000 0.038 0.000 0.949 181 F CB 0.833 39.852 39.000 0.031 0.000 1.322 181 F HN 0.485 nan 8.300 nan 0.000 0.461 182 c N 2.111 120.838 118.600 0.210 0.000 2.366 182 c HA 0.929 5.499 4.570 0.000 0.000 0.345 182 c C 0.019 174.266 174.090 0.261 0.000 1.209 182 c CA -0.157 56.255 56.329 0.137 0.000 2.050 182 c CB 0.578 43.146 42.510 0.097 0.000 2.359 182 c HN 1.052 nan 8.230 nan 0.000 0.527 183 A N 2.439 125.393 122.820 0.224 0.000 2.530 183 A HA 0.694 5.014 4.320 0.000 0.000 0.279 183 A C -1.027 176.559 177.584 0.003 0.000 1.109 183 A CA -0.333 51.745 52.037 0.070 0.000 0.763 183 A CB 0.147 19.091 19.000 -0.092 0.000 1.257 183 A HN 0.661 nan 8.150 nan 0.000 0.424 184 F N 3.287 123.274 119.950 0.062 0.000 2.421 184 F HA 0.263 4.791 4.527 0.000 0.000 0.358 184 F C 1.587 177.409 175.800 0.037 0.000 1.115 184 F CA -0.815 57.211 58.000 0.044 0.000 1.160 184 F CB 1.111 40.134 39.000 0.039 0.000 1.123 184 F HN 0.512 nan 8.300 nan 0.000 0.508 185 M N 1.443 121.128 119.600 0.143 0.000 2.358 185 M HA -0.137 4.344 4.480 0.000 0.000 0.264 185 M C 1.422 177.780 176.300 0.097 0.000 1.064 185 M CA 1.276 56.630 55.300 0.089 0.000 1.093 185 M CB -0.863 31.769 32.600 0.054 0.000 1.401 185 M HN 0.564 nan 8.290 nan 0.000 0.440 186 E N 0.277 120.559 120.200 0.137 0.000 2.418 186 E HA 0.257 4.607 4.350 0.000 0.000 0.197 186 E C 0.849 177.500 176.600 0.086 0.000 1.026 186 E CA 0.491 56.948 56.400 0.096 0.000 0.862 186 E CB -0.318 29.431 29.700 0.082 0.000 0.799 186 E HN 0.529 nan 8.360 nan 0.000 0.518 187 G N 1.881 110.758 108.800 0.130 0.000 3.285 187 G HA2 -0.289 3.671 3.960 0.000 0.000 0.685 187 G HA3 -0.289 3.671 3.960 0.000 0.000 0.685 187 G C -0.819 174.121 174.900 0.066 0.000 0.938 187 G CA -0.259 44.904 45.100 0.106 0.000 0.778 187 G HN 0.152 nan 8.290 nan 0.000 0.515 188 K N 0.502 120.923 120.400 0.035 0.000 7.247 188 K HA -0.061 4.259 4.320 0.000 0.000 0.645 188 K C -0.213 176.532 176.600 0.243 0.000 2.569 188 K CA 1.752 58.090 56.287 0.085 0.000 1.924 188 K CB -0.019 32.445 32.500 -0.061 0.000 1.930 188 K HN 1.098 nan 8.250 nan 0.000 0.292 189 D N -0.274 120.234 120.400 0.180 0.000 2.755 189 D HA 0.253 4.893 4.640 0.000 0.000 0.277 189 D C -0.889 175.491 176.300 0.132 0.000 1.261 189 D CA 0.183 54.291 54.000 0.180 0.000 0.759 189 D CB 1.211 42.095 40.800 0.140 0.000 1.279 189 D HN 0.360 nan 8.370 nan 0.000 0.420 190 S N -0.314 115.470 115.700 0.140 0.000 2.661 190 S HA 0.762 5.232 4.470 0.000 0.000 0.265 190 S C 0.190 174.830 174.600 0.066 0.000 1.225 190 S CA -0.354 57.909 58.200 0.104 0.000 0.986 190 S CB 1.355 64.643 63.200 0.147 0.000 1.008 190 S HN 0.763 nan 8.310 nan 0.000 0.565 191 c N -0.807 117.833 118.600 0.066 0.000 3.272 191 c HA 0.496 5.066 4.570 0.000 0.000 0.363 191 c C -1.488 172.672 174.090 0.115 0.000 1.514 191 c CA -0.549 55.822 56.329 0.070 0.000 1.185 191 c CB 0.542 43.075 42.510 0.037 0.000 1.716 191 c HN 1.035 nan 8.230 nan 0.000 0.440 192 Q N 0.803 120.691 119.800 0.148 0.000 2.315 192 Q HA 0.419 4.759 4.340 0.000 0.000 0.289 192 Q C 1.056 177.246 176.000 0.315 0.000 1.044 192 Q CA 1.947 57.891 55.803 0.234 0.000 0.920 192 Q CB 0.192 29.090 28.738 0.266 0.000 1.214 192 Q HN 1.597 nan 8.270 nan 0.000 0.392 193 G N 2.131 111.125 108.800 0.323 0.000 2.241 193 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 193 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 193 G C 0.524 175.577 174.900 0.254 0.000 0.998 193 G CA 0.195 45.496 45.100 0.335 0.000 0.621 193 G HN 0.655 nan 8.290 nan 0.000 0.519 194 D N 1.134 121.655 120.400 0.202 0.000 2.323 194 D HA 0.157 4.798 4.640 0.000 0.000 0.209 194 D C 1.372 177.751 176.300 0.132 0.000 0.973 194 D CA 0.789 54.881 54.000 0.154 0.000 0.874 194 D CB 0.021 40.891 40.800 0.118 0.000 0.930 194 D HN 0.395 nan 8.370 nan 0.000 0.521 195 S N -0.396 115.387 115.700 0.138 0.000 2.573 195 S HA 0.260 4.730 4.470 0.000 0.000 0.297 195 S C 1.579 176.187 174.600 0.013 0.000 1.280 195 S CA 0.789 59.053 58.200 0.106 0.000 1.061 195 S CB 0.892 64.203 63.200 0.184 0.000 0.812 195 S HN 0.478 nan 8.310 nan 0.000 0.500 196 G N 2.138 110.942 108.800 0.006 0.000 2.217 196 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 196 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 196 G C 0.422 175.360 174.900 0.064 0.000 0.990 196 G CA -0.065 45.031 45.100 -0.007 0.000 0.627 196 G HN 1.137 nan 8.290 nan 0.000 0.522 197 G N 0.765 109.624 108.800 0.097 0.000 2.599 197 G HA2 0.600 4.560 3.960 0.000 0.000 0.264 197 G HA3 0.600 4.560 3.960 0.000 0.000 0.264 197 G C -2.049 172.930 174.900 0.132 0.000 1.200 197 G CA -0.317 44.856 45.100 0.121 0.000 0.896 197 G HN 0.334 nan 8.290 nan 0.000 0.536 198 P HA 0.279 nan 4.420 nan 0.000 0.285 198 P C -0.727 176.620 177.300 0.079 0.000 1.259 198 P CA -0.318 62.845 63.100 0.106 0.000 0.794 198 P CB 1.786 33.561 31.700 0.124 0.000 0.940 199 V N 4.921 124.858 119.914 0.039 0.000 2.334 199 V HA 0.220 4.340 4.120 0.000 0.000 0.281 199 V C 0.284 176.359 176.094 -0.030 0.000 1.016 199 V CA -0.587 61.701 62.300 -0.021 0.000 0.832 199 V CB 1.731 33.494 31.823 -0.099 0.000 0.999 199 V HN 0.290 nan 8.190 nan 0.000 0.439 200 V N 4.502 124.387 119.914 -0.048 0.000 2.448 200 V HA 0.450 4.570 4.120 0.000 0.000 0.295 200 V C -0.286 175.777 176.094 -0.051 0.000 1.025 200 V CA -0.384 61.861 62.300 -0.092 0.000 0.859 200 V CB 1.732 33.454 31.823 -0.168 0.000 0.988 200 V HN 0.960 nan 8.190 nan 0.000 0.431 201 c N 4.522 123.083 118.600 -0.064 0.000 2.364 201 c HA 0.468 5.038 4.570 0.000 0.000 0.324 201 c C 0.424 174.485 174.090 -0.049 0.000 1.234 201 c CA -1.221 55.074 56.329 -0.056 0.000 1.417 201 c CB 0.386 42.844 42.510 -0.087 0.000 2.101 201 c HN 0.980 nan 8.230 nan 0.000 0.466 202 N N 1.920 120.603 118.700 -0.028 0.000 2.705 202 N HA -0.177 4.563 4.740 0.000 0.000 0.255 202 N C 1.036 176.532 175.510 -0.024 0.000 1.008 202 N CA 1.789 54.826 53.050 -0.021 0.000 0.742 202 N CB -1.315 37.155 38.487 -0.028 0.000 0.906 202 N HN 1.649 nan 8.380 nan 0.000 0.541 203 G N -1.683 107.105 108.800 -0.021 0.000 2.168 203 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 203 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 203 G C 0.041 174.902 174.900 -0.065 0.000 0.977 203 G CA 1.071 46.154 45.100 -0.028 0.000 0.659 203 G HN 0.635 nan 8.290 nan 0.000 0.533 210 Q N 2.457 122.264 119.800 0.012 0.000 2.396 210 Q HA 0.516 4.857 4.340 0.000 0.000 0.220 210 Q C 0.591 176.751 176.000 0.265 0.000 0.900 210 Q CA 0.880 56.715 55.803 0.054 0.000 0.925 210 Q CB 1.680 30.371 28.738 -0.079 0.000 1.065 210 Q HN 0.778 nan 8.270 nan 0.000 0.535 211 G N -0.374 108.597 108.800 0.285 0.000 2.672 211 G HA2 0.545 4.505 3.960 0.000 0.000 0.292 211 G HA3 0.545 4.505 3.960 0.000 0.000 0.292 211 G C -1.547 173.471 174.900 0.198 0.000 1.375 211 G CA -0.338 44.970 45.100 0.347 0.000 0.890 211 G HN -0.079 nan 8.290 nan 0.000 0.476 212 V N 0.615 120.643 119.914 0.190 0.000 2.540 212 V HA 0.358 4.478 4.120 0.000 0.000 0.302 212 V C 0.246 176.458 176.094 0.196 0.000 1.035 212 V CA -0.727 61.667 62.300 0.155 0.000 0.873 212 V CB 1.788 33.667 31.823 0.092 0.000 0.992 212 V HN 0.641 nan 8.190 nan 0.000 0.428 213 V N 4.046 124.084 119.914 0.207 0.000 2.509 213 V HA 0.090 4.211 4.120 0.000 0.000 0.297 213 V C 1.112 177.206 176.094 -0.001 0.000 1.014 213 V CA 1.304 63.646 62.300 0.069 0.000 1.127 213 V CB 0.780 32.674 31.823 0.118 0.000 0.925 213 V HN 1.082 nan 8.190 nan 0.000 0.480 214 S N 5.007 120.619 115.700 -0.147 0.000 3.066 214 S HA 0.320 4.790 4.470 0.000 0.000 0.235 214 S C 0.028 174.714 174.600 0.144 0.000 0.995 214 S CA 0.058 58.321 58.200 0.105 0.000 0.835 214 S CB 0.516 63.782 63.200 0.110 0.000 0.814 214 S HN 0.884 nan 8.310 nan 0.000 0.594 215 W N -0.099 121.009 121.300 -0.320 0.000 2.874 215 W HA 0.638 5.299 4.660 0.000 0.000 0.403 215 W C -0.517 175.769 176.519 -0.388 0.000 1.144 215 W CA -0.466 56.684 57.345 -0.326 0.000 1.175 215 W CB 0.309 29.550 29.460 -0.366 0.000 1.483 215 W HN 0.599 nan 8.180 nan 0.000 0.591 216 G N -0.259 108.471 108.800 -0.117 0.000 2.338 216 G HA2 0.460 4.420 3.960 0.000 0.000 0.295 216 G HA3 0.460 4.420 3.960 0.000 0.000 0.295 216 G C -2.713 172.235 174.900 0.079 0.000 1.461 216 G CA -0.880 44.066 45.100 -0.257 0.000 0.817 216 G HN 0.460 nan 8.290 nan 0.000 0.556 220 c N 0.693 119.355 118.600 0.103 0.000 3.471 220 c HA 0.798 5.368 4.570 0.000 0.000 0.191 220 c C -0.176 173.960 174.090 0.076 0.000 1.480 220 c CA -0.430 55.950 56.329 0.084 0.000 1.281 220 c CB -1.149 41.399 42.510 0.063 0.000 1.898 220 c HN 0.688 nan 8.230 nan 0.000 0.533 221 Q N -0.143 119.703 119.800 0.077 0.000 2.944 221 Q HA 0.120 4.460 4.340 0.000 0.000 0.247 221 Q C -0.959 175.074 176.000 0.055 0.000 0.985 221 Q CA -0.713 55.126 55.803 0.061 0.000 0.872 221 Q CB 0.894 29.670 28.738 0.063 0.000 2.052 221 Q HN 0.605 nan 8.270 nan 0.000 0.515 222 R N 1.675 122.199 120.500 0.039 0.000 2.522 222 R HA 0.033 4.373 4.340 0.000 0.000 0.284 222 R C -0.089 176.215 176.300 0.007 0.000 1.032 222 R CA 0.722 56.841 56.100 0.031 0.000 1.049 222 R CB 0.169 30.482 30.300 0.022 0.000 0.956 222 R HN 0.712 nan 8.270 nan 0.000 0.422 223 N N 2.211 120.911 118.700 -0.001 0.000 2.741 223 N HA -0.163 4.577 4.740 0.000 0.000 0.251 223 N C -1.248 174.185 175.510 -0.129 0.000 1.112 223 N CA 1.159 54.179 53.050 -0.050 0.000 0.750 223 N CB -0.348 38.105 38.487 -0.057 0.000 1.119 223 N HN 0.591 nan 8.380 nan 0.000 0.561 224 K N -0.112 120.245 120.400 -0.071 0.000 2.920 224 K HA 0.286 4.607 4.320 0.000 0.000 0.175 224 K C -2.375 174.270 176.600 0.074 0.000 1.099 224 K CA -1.076 55.157 56.287 -0.090 0.000 0.939 224 K CB 2.009 34.527 32.500 0.030 0.000 1.148 224 K HN 0.126 nan 8.250 nan 0.000 0.613 225 P HA 0.051 nan 4.420 nan 0.000 0.273 225 P C 0.457 177.794 177.300 0.063 0.000 1.250 225 P CA -0.133 63.032 63.100 0.108 0.000 0.793 225 P CB 0.830 32.582 31.700 0.086 0.000 1.011 226 G N -0.355 108.444 108.800 -0.002 0.000 2.527 226 G HA2 0.419 4.379 3.960 0.000 0.000 0.248 226 G HA3 0.419 4.379 3.960 0.000 0.000 0.248 226 G C -0.595 173.981 174.900 -0.540 0.000 1.231 226 G CA -0.406 44.502 45.100 -0.320 0.000 0.838 226 G HN 0.344 nan 8.290 nan 0.000 0.570 227 V N 1.421 120.713 119.914 -1.036 0.000 2.513 227 V HA 0.490 4.610 4.120 0.000 0.000 0.299 227 V C -0.975 174.441 176.094 -1.130 0.000 1.035 227 V CA -0.609 61.052 62.300 -1.064 0.000 0.889 227 V CB 1.075 31.855 31.823 -1.739 0.000 0.988 227 V HN 0.637 nan 8.190 nan 0.000 0.440 228 Y N 0.590 120.474 120.300 -0.693 0.000 2.462 228 Y HA 0.467 5.017 4.550 0.000 0.000 0.346 228 Y C 0.739 176.323 175.900 -0.527 0.000 0.976 228 Y CA -0.830 56.865 58.100 -0.674 0.000 1.044 228 Y CB 1.991 39.774 38.460 -1.129 0.000 1.230 228 Y HN 0.544 nan 8.280 nan 0.000 0.455 229 T N 2.589 117.100 114.554 -0.072 0.000 2.888 229 T HA 0.049 4.399 4.350 0.000 0.000 0.301 229 T C 0.060 174.896 174.700 0.226 0.000 1.001 229 T CA -0.384 61.762 62.100 0.077 0.000 1.147 229 T CB 0.140 69.052 68.868 0.075 0.000 0.931 229 T HN 0.383 nan 8.240 nan 0.000 0.541 230 K N 3.883 124.506 120.400 0.373 0.000 2.127 230 K HA 0.214 4.534 4.320 0.000 0.000 0.261 230 K C 1.037 177.888 176.600 0.419 0.000 1.129 230 K CA -0.312 56.270 56.287 0.492 0.000 0.993 230 K CB -0.215 32.511 32.500 0.375 0.000 1.410 230 K HN 0.387 nan 8.250 nan 0.000 0.380 231 V N 3.067 123.217 119.914 0.394 0.000 2.469 231 V HA -0.330 3.790 4.120 0.000 0.000 0.251 231 V C 2.228 178.489 176.094 0.279 0.000 1.064 231 V CA 1.831 64.359 62.300 0.381 0.000 1.066 231 V CB -0.922 31.045 31.823 0.241 0.000 0.667 231 V HN 0.998 nan 8.190 nan 0.000 0.461 232 c N 0.127 118.812 118.600 0.141 0.000 2.449 232 c HA -0.023 4.547 4.570 0.000 0.000 0.283 232 c C 2.191 176.273 174.090 -0.012 0.000 1.453 232 c CA 0.357 56.716 56.329 0.051 0.000 1.779 232 c CB -1.714 40.795 42.510 -0.003 0.000 1.779 232 c HN 0.555 nan 8.230 nan 0.000 0.546 233 N N 0.157 118.794 118.700 -0.104 0.000 2.494 233 N HA 0.031 4.772 4.740 0.000 0.000 0.182 233 N C 0.450 175.652 175.510 -0.514 0.000 1.076 233 N CA 0.968 53.794 53.050 -0.374 0.000 0.908 233 N CB -0.350 37.756 38.487 -0.635 0.000 0.967 233 N HN 0.774 nan 8.380 nan 0.000 0.449 234 Y N -0.597 119.772 120.300 0.115 0.000 2.660 234 Y HA 0.344 4.894 4.550 0.000 0.000 0.254 234 Y C 1.465 177.496 175.900 0.219 0.000 1.176 234 Y CA -0.516 57.713 58.100 0.215 0.000 1.195 234 Y CB 0.304 38.931 38.460 0.279 0.000 1.190 234 Y HN -0.126 nan 8.280 nan 0.000 0.535 235 R N -0.108 120.510 120.500 0.198 0.000 2.091 235 R HA -0.136 4.204 4.340 0.000 0.000 0.238 235 R C 1.930 178.295 176.300 0.109 0.000 1.136 235 R CA 1.932 58.110 56.100 0.129 0.000 0.959 235 R CB -0.271 30.067 30.300 0.063 0.000 0.856 235 R HN 0.214 nan 8.270 nan 0.000 0.437 236 S N -0.110 115.662 115.700 0.120 0.000 2.406 236 S HA -0.141 4.330 4.470 0.000 0.000 0.228 236 S C 1.394 176.070 174.600 0.127 0.000 1.020 236 S CA 0.701 58.956 58.200 0.091 0.000 0.965 236 S CB -0.346 62.905 63.200 0.084 0.000 0.798 236 S HN 0.488 nan 8.310 nan 0.000 0.488 237 W N 2.722 124.067 121.300 0.075 0.000 2.355 237 W HA 0.016 4.676 4.660 0.001 0.000 0.309 237 W C 1.625 178.151 176.519 0.013 0.000 1.206 237 W CA 0.801 58.194 57.345 0.080 0.000 1.284 237 W CB -0.486 29.110 29.460 0.228 0.000 1.145 237 W HN 0.167 nan 8.180 nan 0.000 0.502 238 I N 0.128 120.648 120.570 -0.083 0.000 2.179 238 I HA -0.353 3.817 4.170 0.000 0.000 0.242 238 I C 2.554 178.421 176.117 -0.415 0.000 1.088 238 I CA 1.721 62.792 61.300 -0.382 0.000 1.357 238 I CB -0.959 36.986 38.000 -0.092 0.000 1.051 238 I HN -0.131 nan 8.210 nan 0.000 0.409 239 S N 0.471 116.035 115.700 -0.228 0.000 2.359 239 S HA -0.181 4.289 4.470 0.000 0.000 0.224 239 S C 2.209 176.658 174.600 -0.252 0.000 1.035 239 S CA 1.846 59.917 58.200 -0.215 0.000 1.018 239 S CB -0.264 62.871 63.200 -0.110 0.000 0.876 239 S HN 0.389 nan 8.310 nan 0.000 0.448 240 S N 1.198 116.767 115.700 -0.218 0.000 2.368 240 S HA -0.103 4.367 4.470 0.000 0.000 0.225 240 S C 2.114 176.534 174.600 -0.300 0.000 1.030 240 S CA 1.556 59.639 58.200 -0.195 0.000 0.999 240 S CB -0.721 62.413 63.200 -0.109 0.000 0.844 240 S HN 0.579 nan 8.310 nan 0.000 0.459 241 T N 2.348 116.587 114.554 -0.524 0.000 2.821 241 T HA 0.044 4.394 4.350 0.000 0.000 0.267 241 T C 1.784 176.120 174.700 -0.606 0.000 1.046 241 T CA 1.094 62.834 62.100 -0.600 0.000 1.139 241 T CB -0.288 67.978 68.868 -1.003 0.000 0.871 241 T HN 0.322 nan 8.240 nan 0.000 0.454 242 M N 0.876 120.011 119.600 -0.775 0.000 2.229 242 M HA -0.033 4.447 4.480 0.000 0.000 0.264 242 M C 2.462 178.566 176.300 -0.326 0.000 1.063 242 M CA 1.015 55.790 55.300 -0.874 0.000 1.114 242 M CB -0.207 31.860 32.600 -0.888 0.000 1.387 242 M HN 0.142 nan 8.290 nan 0.000 0.420 243 S N -0.299 115.261 115.700 -0.234 0.000 2.395 243 S HA -0.020 4.451 4.470 0.000 0.000 0.225 243 S C 1.803 176.373 174.600 -0.051 0.000 1.027 243 S CA 1.019 59.156 58.200 -0.105 0.000 0.965 243 S CB -0.012 63.130 63.200 -0.097 0.000 0.812 243 S HN 0.372 nan 8.310 nan 0.000 0.482 244 S N 1.529 117.188 115.700 -0.070 0.000 2.593 244 S HA 0.237 4.707 4.470 0.000 0.000 0.217 244 S C 0.491 175.110 174.600 0.031 0.000 0.966 244 S CA -0.090 58.097 58.200 -0.021 0.000 0.914 244 S CB -0.009 63.169 63.200 -0.037 0.000 0.776 244 S HN 0.401 nan 8.310 nan 0.000 0.523 245 N N 0.000 118.754 118.700 0.090 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.173 53.050 0.205 0.000 0.885 245 N CB 0.000 38.679 38.487 0.320 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667