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 2p2v_1_A DATA FIRST_RESID 5 DATA SEQUENCE RMENELIVSK NMQNIIIAGN GPSLKNINYK RLPREYDVFR CNQFYFEDKY DATA SEQUENCE YLGKKIKAVF FNPGVFLQQY HTAKQLILKN EYEIKNIFCS TFNLPFIESN DATA SEQUENCE DFLHQFYNFF PDAKLGYEVI ENLKEFYAYI KYNEIYFNKR ITSGVYMCAI DATA SEQUENCE AIALGYKTIY LCGIDFYEGD VIYPFEAMST NIKTIFPGXX DFKPSNCHSK DATA SEQUENCE EYDIEALKLL KSIYKVNIYA LCDDSILANH FPLSININNN FTLENKHNNS DATA SEQUENCE INDILLTDNT PGVSFYKNQL KADNKIM 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.313 176.300 0.022 0.000 0.893 5 R CA 0.000 56.112 56.100 0.020 0.000 0.921 5 R CB 0.000 30.309 30.300 0.015 0.000 0.687 6 M N 1.047 120.664 119.600 0.027 0.000 2.197 6 M HA 0.414 4.933 4.480 0.064 0.000 0.305 6 M C 0.466 176.777 176.300 0.018 0.000 1.162 6 M CA -0.655 54.659 55.300 0.023 0.000 1.099 6 M CB 0.857 33.474 32.600 0.028 0.000 1.430 6 M HN 0.734 nan 8.290 nan 0.000 0.481 7 E N 0.637 120.847 120.200 0.017 0.000 2.373 7 E HA 0.059 4.448 4.350 0.064 0.000 0.267 7 E C 0.495 177.096 176.600 0.001 0.000 1.032 7 E CA -0.025 56.385 56.400 0.017 0.000 0.889 7 E CB 0.537 30.258 29.700 0.034 0.000 0.984 7 E HN 0.559 nan 8.360 nan 0.000 0.425 8 N N 1.677 120.377 118.700 0.000 0.000 2.244 8 N HA -0.141 4.638 4.740 0.064 0.000 0.183 8 N C 0.083 175.582 175.510 -0.018 0.000 1.016 8 N CA 0.827 53.870 53.050 -0.012 0.000 0.866 8 N CB 0.286 38.766 38.487 -0.012 0.000 0.980 8 N HN 0.445 nan 8.380 nan 0.000 0.430 9 E N 0.008 120.208 120.200 0.000 0.000 2.343 9 E HA 0.261 4.649 4.350 0.064 0.000 0.278 9 E C -1.747 174.880 176.600 0.046 0.000 0.910 9 E CA -0.495 55.913 56.400 0.014 0.000 0.757 9 E CB 1.853 31.559 29.700 0.010 0.000 1.218 9 E HN -0.047 nan 8.360 nan 0.000 0.435 10 L N 6.106 127.383 121.223 0.089 0.000 2.268 10 L HA 0.454 4.833 4.340 0.064 0.000 0.289 10 L C -1.035 175.895 176.870 0.100 0.000 1.064 10 L CA -0.259 54.668 54.840 0.145 0.000 0.824 10 L CB 0.128 42.356 42.059 0.281 0.000 1.202 10 L HN 0.488 nan 8.230 nan 0.000 0.433 11 I N 5.468 126.071 120.570 0.057 0.000 2.355 11 I HA 0.252 4.460 4.170 0.064 0.000 0.288 11 I C -0.318 175.774 176.117 -0.042 0.000 0.999 11 I CA -0.763 60.540 61.300 0.005 0.000 1.163 11 I CB 1.800 39.802 38.000 0.003 0.000 1.316 11 I HN 0.191 nan 8.210 nan 0.000 0.454 12 V N 5.328 125.161 119.914 -0.134 0.000 2.406 12 V HA 0.169 4.327 4.120 0.064 0.000 0.272 12 V C 0.536 176.543 176.094 -0.144 0.000 1.043 12 V CA -0.168 61.977 62.300 -0.260 0.000 0.915 12 V CB 1.376 32.847 31.823 -0.586 0.000 0.988 12 V HN 0.821 nan 8.190 nan 0.000 0.466 13 S N 4.322 119.966 115.700 -0.092 0.000 2.610 13 S HA 0.251 4.759 4.470 0.064 0.000 0.273 13 S C 1.297 175.868 174.600 -0.048 0.000 1.274 13 S CA -0.733 57.436 58.200 -0.052 0.000 1.023 13 S CB 0.840 64.026 63.200 -0.023 0.000 0.962 13 S HN 0.690 nan 8.310 nan 0.000 0.523 14 K N 2.773 123.154 120.400 -0.030 0.000 2.286 14 K HA -0.101 4.258 4.320 0.064 0.000 0.203 14 K C 1.021 177.622 176.600 0.001 0.000 1.045 14 K CA 1.169 57.447 56.287 -0.015 0.000 0.935 14 K CB -0.531 31.965 32.500 -0.007 0.000 0.737 14 K HN 0.579 nan 8.250 nan 0.000 0.460 15 N N -0.192 118.510 118.700 0.003 0.000 2.463 15 N HA -0.047 4.731 4.740 0.064 0.000 0.181 15 N C 0.317 175.844 175.510 0.029 0.000 1.078 15 N CA 0.397 53.456 53.050 0.015 0.000 0.902 15 N CB 0.255 38.748 38.487 0.010 0.000 0.970 15 N HN 0.088 nan 8.380 nan 0.000 0.451 16 M N 0.834 120.453 119.600 0.032 0.000 2.150 16 M HA 0.161 4.679 4.480 0.064 0.000 0.255 16 M C -1.158 175.197 176.300 0.092 0.000 0.963 16 M CA 0.108 55.449 55.300 0.068 0.000 1.033 16 M CB 1.250 33.889 32.600 0.065 0.000 2.007 16 M HN -0.091 nan 8.290 nan 0.000 0.462 17 Q N 1.536 121.417 119.800 0.135 0.000 2.141 17 Q HA 0.332 4.710 4.340 0.064 0.000 0.248 17 Q C -0.590 175.613 176.000 0.338 0.000 0.834 17 Q CA -0.230 55.683 55.803 0.184 0.000 1.096 17 Q CB 0.885 29.675 28.738 0.087 0.000 1.189 17 Q HN 0.496 nan 8.270 nan 0.000 0.471 18 N N 1.243 120.142 118.700 0.331 0.000 2.430 18 N HA 0.449 5.228 4.740 0.064 0.000 0.292 18 N C -1.279 174.304 175.510 0.121 0.000 1.051 18 N CA -0.350 52.869 53.050 0.282 0.000 0.917 18 N CB 1.897 40.562 38.487 0.296 0.000 1.164 18 N HN 0.109 nan 8.380 nan 0.000 0.484 19 I N 2.388 122.930 120.570 -0.047 0.000 2.619 19 I HA 0.430 4.638 4.170 0.064 0.000 0.292 19 I C -1.487 174.517 176.117 -0.189 0.000 1.100 19 I CA -0.743 60.303 61.300 -0.424 0.000 1.043 19 I CB 1.342 38.639 38.000 -1.171 0.000 1.239 19 I HN 0.285 nan 8.210 nan 0.000 0.420 20 I N 8.201 128.643 120.570 -0.213 0.000 2.359 20 I HA 0.427 4.636 4.170 0.064 0.000 0.294 20 I C -0.270 175.736 176.117 -0.185 0.000 0.987 20 I CA -0.540 60.657 61.300 -0.171 0.000 1.225 20 I CB 1.074 38.914 38.000 -0.267 0.000 1.366 20 I HN 0.423 nan 8.210 nan 0.000 0.466 21 I N 5.191 125.673 120.570 -0.147 0.000 2.411 21 I HA 0.521 4.729 4.170 0.064 0.000 0.284 21 I C -0.059 176.009 176.117 -0.083 0.000 1.012 21 I CA -0.561 60.673 61.300 -0.109 0.000 1.119 21 I CB 1.898 39.803 38.000 -0.157 0.000 1.261 21 I HN 0.648 nan 8.210 nan 0.000 0.448 22 A N 5.029 127.831 122.820 -0.030 0.000 2.287 22 A HA 0.807 5.165 4.320 0.064 0.000 0.317 22 A C 0.286 177.866 177.584 -0.007 0.000 1.220 22 A CA -0.423 51.599 52.037 -0.025 0.000 0.835 22 A CB 1.029 20.043 19.000 0.022 0.000 1.180 22 A HN 0.772 nan 8.150 nan 0.000 0.500 23 G N 0.441 109.208 108.800 -0.055 0.000 2.553 23 G HA2 0.356 4.354 3.960 0.064 0.000 0.278 23 G HA3 0.356 4.354 3.960 0.064 0.000 0.278 23 G C 0.107 175.015 174.900 0.013 0.000 1.349 23 G CA -0.469 44.605 45.100 -0.042 0.000 1.037 23 G HN 0.657 nan 8.290 nan 0.000 0.508 24 N N -0.161 118.563 118.700 0.039 0.000 2.338 24 N HA 0.154 4.932 4.740 0.064 0.000 0.251 24 N C 0.898 176.359 175.510 -0.082 0.000 1.199 24 N CA -0.095 53.031 53.050 0.125 0.000 0.879 24 N CB 1.085 39.807 38.487 0.392 0.000 1.159 24 N HN 0.532 nan 8.380 nan 0.000 0.514 25 G N 1.449 110.103 108.800 -0.243 0.000 2.684 25 G HA2 0.152 4.150 3.960 0.064 0.000 0.255 25 G HA3 0.152 4.150 3.960 0.064 0.000 0.255 25 G C -1.389 173.308 174.900 -0.339 0.000 1.219 25 G CA -0.719 44.144 45.100 -0.395 0.000 0.901 25 G HN -0.051 nan 8.290 nan 0.000 0.548 26 P HA -0.119 nan 4.420 nan 0.000 0.218 26 P C 2.099 179.250 177.300 -0.248 0.000 1.148 26 P CA 1.818 64.753 63.100 -0.275 0.000 0.822 26 P CB 0.086 31.653 31.700 -0.221 0.000 0.784 27 S N -1.056 114.502 115.700 -0.237 0.000 2.547 27 S HA -0.085 4.424 4.470 0.064 0.000 0.235 27 S C 1.743 176.197 174.600 -0.243 0.000 0.980 27 S CA 0.337 58.409 58.200 -0.214 0.000 0.941 27 S CB -1.449 61.636 63.200 -0.191 0.000 0.763 27 S HN 0.006 nan 8.310 nan 0.000 0.532 28 L N 1.415 122.481 121.223 -0.263 0.000 2.131 28 L HA 0.062 4.440 4.340 0.064 0.000 0.210 28 L C 2.138 178.718 176.870 -0.483 0.000 1.092 28 L CA 1.701 56.372 54.840 -0.281 0.000 0.759 28 L CB -0.488 41.456 42.059 -0.192 0.000 0.903 28 L HN 0.192 nan 8.230 nan 0.000 0.435 29 K N -0.498 119.584 120.400 -0.530 0.000 2.432 29 K HA 0.055 4.414 4.320 0.064 0.000 0.196 29 K C 0.189 176.650 176.600 -0.233 0.000 1.038 29 K CA 0.545 56.489 56.287 -0.572 0.000 0.986 29 K CB 0.006 32.293 32.500 -0.355 0.000 0.782 29 K HN 0.402 nan 8.250 nan 0.000 0.485 30 N N 0.985 119.556 118.700 -0.215 0.000 2.541 30 N HA 0.175 4.953 4.740 0.064 0.000 0.297 30 N C -0.474 174.907 175.510 -0.214 0.000 1.503 30 N CA -0.081 52.879 53.050 -0.149 0.000 0.919 30 N CB 0.598 39.014 38.487 -0.119 0.000 1.305 30 N HN 0.046 nan 8.380 nan 0.000 0.501 31 I N 1.001 121.364 120.570 -0.344 0.000 2.588 31 I HA -0.025 4.183 4.170 0.064 0.000 0.283 31 I C 0.925 176.693 176.117 -0.581 0.000 1.119 31 I CA -0.072 60.898 61.300 -0.550 0.000 1.419 31 I CB 0.482 37.925 38.000 -0.929 0.000 1.394 31 I HN -0.000 nan 8.210 nan 0.000 0.562 32 N N 5.953 124.413 118.700 -0.400 0.000 2.521 32 N HA 0.072 4.850 4.740 0.064 0.000 0.236 32 N C 0.326 175.682 175.510 -0.258 0.000 1.067 32 N CA -0.012 52.895 53.050 -0.237 0.000 0.939 32 N CB 0.325 38.740 38.487 -0.120 0.000 1.201 32 N HN 0.383 nan 8.380 nan 0.000 0.511 33 Y N 2.194 122.446 120.300 -0.081 0.000 2.497 33 Y HA -0.055 4.533 4.550 0.064 0.000 0.292 33 Y C 1.828 177.700 175.900 -0.046 0.000 1.137 33 Y CA 0.892 58.927 58.100 -0.108 0.000 1.285 33 Y CB 0.193 38.618 38.460 -0.058 0.000 0.991 33 Y HN 0.435 nan 8.280 nan 0.000 0.556 34 K N 0.126 120.583 120.400 0.096 0.000 2.283 34 K HA -0.104 4.254 4.320 0.064 0.000 0.202 34 K C 1.695 178.295 176.600 -0.000 0.000 1.048 34 K CA 1.047 57.370 56.287 0.058 0.000 0.948 34 K CB -0.138 32.391 32.500 0.048 0.000 0.742 34 K HN 0.365 nan 8.250 nan 0.000 0.458 35 R N 0.667 121.137 120.500 -0.050 0.000 2.276 35 R HA 0.143 4.521 4.340 0.064 0.000 0.196 35 R C 0.448 176.640 176.300 -0.180 0.000 0.961 35 R CA -0.044 56.003 56.100 -0.089 0.000 1.024 35 R CB -0.104 30.147 30.300 -0.081 0.000 0.940 35 R HN 0.092 nan 8.270 nan 0.000 0.480 36 L N 3.652 124.749 121.223 -0.209 0.000 2.485 36 L HA 0.094 4.472 4.340 0.064 0.000 0.275 36 L C -1.733 174.976 176.870 -0.268 0.000 1.207 36 L CA -1.643 52.976 54.840 -0.369 0.000 0.855 36 L CB 0.126 42.020 42.059 -0.274 0.000 1.114 36 L HN -0.107 nan 8.230 nan 0.000 0.485 37 P HA 0.080 nan 4.420 nan 0.000 0.274 37 P C 0.108 177.462 177.300 0.090 0.000 1.256 37 P CA -0.503 62.520 63.100 -0.130 0.000 0.795 37 P CB 0.728 32.339 31.700 -0.148 0.000 1.038 38 R N -0.010 120.534 120.500 0.074 0.000 2.081 38 R HA -0.029 4.349 4.340 0.064 0.000 0.235 38 R C 0.678 177.001 176.300 0.038 0.000 1.131 38 R CA 1.458 57.601 56.100 0.070 0.000 0.960 38 R CB 0.061 30.381 30.300 0.035 0.000 0.856 38 R HN 0.627 nan 8.270 nan 0.000 0.436 39 E N -0.679 119.553 120.200 0.052 0.000 2.266 39 E HA 0.373 4.762 4.350 0.064 0.000 0.268 39 E C -1.361 175.282 176.600 0.072 0.000 0.879 39 E CA -0.715 55.654 56.400 -0.052 0.000 0.762 39 E CB 2.182 31.874 29.700 -0.014 0.000 1.199 39 E HN 0.021 nan 8.360 nan 0.000 0.422 40 Y N -1.278 119.033 120.300 0.018 0.000 2.687 40 Y HA 0.382 4.970 4.550 0.063 0.000 0.338 40 Y C -1.540 174.373 175.900 0.022 0.000 1.189 40 Y CA -1.282 56.822 58.100 0.006 0.000 1.097 40 Y CB 0.700 39.121 38.460 -0.064 0.000 1.342 40 Y HN 0.205 nan 8.280 nan 0.000 0.461 41 D N 0.772 121.290 120.400 0.198 0.000 2.326 41 D HA 0.706 5.384 4.640 0.064 0.000 0.251 41 D C -0.991 175.373 176.300 0.108 0.000 1.023 41 D CA -0.443 53.638 54.000 0.136 0.000 0.966 41 D CB 2.569 43.437 40.800 0.113 0.000 1.156 41 D HN 0.473 nan 8.370 nan 0.000 0.494 42 V N 1.417 121.416 119.914 0.141 0.000 2.656 42 V HA 0.407 4.565 4.120 0.064 0.000 0.307 42 V C -0.911 175.343 176.094 0.267 0.000 1.051 42 V CA -0.801 61.574 62.300 0.125 0.000 0.893 42 V CB 1.770 33.717 31.823 0.207 0.000 0.999 42 V HN 0.325 nan 8.190 nan 0.000 0.426 43 F N 4.050 123.997 119.950 -0.005 0.000 2.495 43 F HA 0.775 5.341 4.527 0.065 0.000 0.327 43 F C 0.360 176.145 175.800 -0.025 0.000 1.103 43 F CA -1.126 56.901 58.000 0.045 0.000 0.949 43 F CB 2.021 41.042 39.000 0.035 0.000 1.142 43 F HN 0.325 nan 8.300 nan 0.000 0.457 44 R N 1.541 122.097 120.500 0.093 0.000 2.888 44 R HA 0.760 5.138 4.340 0.064 0.000 0.266 44 R C -0.985 175.324 176.300 0.015 0.000 1.020 44 R CA -0.543 55.513 56.100 -0.074 0.000 0.963 44 R CB 1.691 31.656 30.300 -0.558 0.000 1.197 44 R HN 0.802 nan 8.270 nan 0.000 0.481 45 C N -0.685 118.704 119.300 0.148 0.000 3.080 45 C HA 0.654 5.152 4.460 0.064 0.000 0.307 45 C C 0.275 175.500 174.990 0.392 0.000 1.311 45 C CA -0.767 58.376 59.018 0.209 0.000 1.533 45 C CB 1.253 29.084 27.740 0.153 0.000 1.970 45 C HN 0.947 nan 8.230 nan 0.000 0.467 46 N N 0.582 119.544 118.700 0.436 0.000 1.170 46 N HA -0.253 4.525 4.740 0.064 0.000 0.121 46 N C -0.121 175.534 175.510 0.243 0.000 0.786 46 N CA 1.622 54.932 53.050 0.433 0.000 0.876 46 N CB -0.899 37.736 38.487 0.247 0.000 1.094 46 N HN 0.978 nan 8.380 nan 0.000 0.586 47 Q N 1.507 121.168 119.800 -0.231 0.000 2.639 47 Q HA 0.258 4.636 4.340 0.064 0.000 0.301 47 Q C 1.066 176.527 176.000 -0.898 0.000 1.029 47 Q CA -0.078 55.119 55.803 -1.009 0.000 0.936 47 Q CB -1.014 26.689 28.738 -1.725 0.000 1.354 47 Q HN 0.549 nan 8.270 nan 0.000 0.417 48 F N -1.398 118.381 119.950 -0.285 0.000 2.216 48 F HA -0.236 4.329 4.527 0.063 0.000 0.300 48 F C 1.398 177.177 175.800 -0.035 0.000 1.085 48 F CA 0.684 58.656 58.000 -0.047 0.000 1.326 48 F CB -0.812 38.236 39.000 0.081 0.000 1.027 48 F HN 0.320 nan 8.300 nan 0.000 0.497 49 Y N -2.714 117.085 120.300 -0.836 0.000 2.616 49 Y HA 0.126 4.714 4.550 0.063 0.000 0.296 49 Y C 1.447 177.310 175.900 -0.063 0.000 1.154 49 Y CA -0.592 57.284 58.100 -0.375 0.000 1.325 49 Y CB -1.725 36.411 38.460 -0.540 0.000 1.007 49 Y HN -0.006 nan 8.280 nan 0.000 0.542 50 F N 2.389 121.849 119.950 -0.815 0.000 2.333 50 F HA -0.105 4.460 4.527 0.064 0.000 0.300 50 F C 1.345 176.892 175.800 -0.422 0.000 1.083 50 F CA 0.085 57.599 58.000 -0.810 0.000 1.395 50 F CB -0.894 37.090 39.000 -1.694 0.000 1.056 50 F HN 0.308 nan 8.300 nan 0.000 0.529 51 E N 1.301 121.542 120.200 0.068 0.000 2.502 51 E HA -0.102 4.286 4.350 0.064 0.000 0.261 51 E C 0.565 177.270 176.600 0.175 0.000 0.974 51 E CA 0.463 57.078 56.400 0.359 0.000 0.936 51 E CB 0.348 30.369 29.700 0.535 0.000 0.926 51 E HN 0.377 nan 8.360 nan 0.000 0.459 52 D N 3.228 123.759 120.400 0.218 0.000 2.333 52 D HA -0.023 4.655 4.640 0.064 0.000 0.208 52 D C -0.094 176.121 176.300 -0.142 0.000 0.984 52 D CA 0.530 54.552 54.000 0.037 0.000 0.873 52 D CB 0.244 41.107 40.800 0.106 0.000 0.935 52 D HN 0.362 nan 8.370 nan 0.000 0.521 53 K N -0.732 119.478 120.400 -0.317 0.000 2.480 53 K HA 0.285 4.643 4.320 0.064 0.000 0.258 53 K C -1.235 175.032 176.600 -0.556 0.000 0.990 53 K CA -0.937 55.019 56.287 -0.552 0.000 0.857 53 K CB 1.419 33.481 32.500 -0.730 0.000 1.384 53 K HN -0.210 nan 8.250 nan 0.000 0.446 54 Y N 1.967 122.154 120.300 -0.187 0.000 2.603 54 Y HA 0.036 4.624 4.550 0.064 0.000 0.341 54 Y C 0.531 176.523 175.900 0.153 0.000 1.272 54 Y CA 0.026 58.145 58.100 0.032 0.000 1.891 54 Y CB -0.805 37.673 38.460 0.030 0.000 1.910 54 Y HN 0.568 nan 8.280 nan 0.000 0.432 55 Y N -0.053 120.513 120.300 0.444 0.000 2.384 55 Y HA -0.175 4.413 4.550 0.064 0.000 0.289 55 Y C 1.460 177.604 175.900 0.407 0.000 1.152 55 Y CA 1.200 59.553 58.100 0.420 0.000 1.258 55 Y CB -0.136 38.502 38.460 0.296 0.000 0.979 55 Y HN 0.413 nan 8.280 nan 0.000 0.549 56 L N -0.919 120.646 121.223 0.570 0.000 3.267 56 L HA 0.401 4.780 4.340 0.064 0.000 0.289 56 L C 0.745 177.961 176.870 0.576 0.000 1.260 56 L CA 0.008 55.133 54.840 0.475 0.000 1.034 56 L CB 0.188 42.429 42.059 0.303 0.000 1.413 56 L HN 0.302 nan 8.230 nan 0.000 0.594 57 G N 0.705 109.876 108.800 0.618 0.000 2.698 57 G HA2 -0.251 3.747 3.960 0.064 0.000 0.225 57 G HA3 -0.251 3.747 3.960 0.064 0.000 0.225 57 G C 0.145 175.183 174.900 0.230 0.000 1.345 57 G CA -0.149 45.151 45.100 0.333 0.000 0.871 57 G HN 0.218 nan 8.290 nan 0.000 0.540 58 K N -0.138 120.243 120.400 -0.032 0.000 2.354 58 K HA 0.106 4.464 4.320 0.064 0.000 0.194 58 K C 0.567 177.267 176.600 0.167 0.000 1.045 58 K CA 0.378 56.596 56.287 -0.117 0.000 1.026 58 K CB 0.308 32.538 32.500 -0.450 0.000 0.866 58 K HN 0.373 nan 8.250 nan 0.000 0.530 59 K N 2.008 122.496 120.400 0.146 0.000 2.268 59 K HA 0.298 4.656 4.320 0.064 0.000 0.276 59 K C -0.556 176.155 176.600 0.183 0.000 1.080 59 K CA -0.068 56.305 56.287 0.144 0.000 0.910 59 K CB 0.999 33.547 32.500 0.080 0.000 1.163 59 K HN -0.019 nan 8.250 nan 0.000 0.465 60 I N 3.236 123.908 120.570 0.171 0.000 2.321 60 I HA 0.074 4.283 4.170 0.064 0.000 0.291 60 I C 1.274 177.476 176.117 0.142 0.000 0.998 60 I CA -0.516 60.857 61.300 0.121 0.000 1.227 60 I CB 1.448 39.420 38.000 -0.047 0.000 1.368 60 I HN 0.453 nan 8.210 nan 0.000 0.466 61 K N 5.347 125.885 120.400 0.230 0.000 2.062 61 K HA 0.169 4.528 4.320 0.064 0.000 0.205 61 K C 0.267 177.023 176.600 0.260 0.000 1.051 61 K CA 1.059 57.522 56.287 0.292 0.000 0.941 61 K CB 0.265 33.019 32.500 0.424 0.000 0.719 61 K HN 0.758 nan 8.250 nan 0.000 0.440 62 A N -0.296 122.659 122.820 0.226 0.000 2.549 62 A HA 0.563 4.921 4.320 0.064 0.000 0.297 62 A C -1.179 176.265 177.584 -0.234 0.000 1.061 62 A CA -0.523 51.450 52.037 -0.105 0.000 0.690 62 A CB 1.442 20.217 19.000 -0.374 0.000 1.287 62 A HN 0.127 nan 8.150 nan 0.000 0.402 63 V N -1.459 118.221 119.914 -0.390 0.000 2.881 63 V HA 0.974 5.132 4.120 0.064 0.000 0.316 63 V C -0.969 174.669 176.094 -0.759 0.000 1.070 63 V CA -0.984 61.028 62.300 -0.480 0.000 0.976 63 V CB 1.409 32.920 31.823 -0.521 0.000 1.038 63 V HN 0.715 nan 8.190 nan 0.000 0.446 64 F N 1.982 121.589 119.950 -0.572 0.000 2.561 64 F HA 0.848 5.413 4.527 0.063 0.000 0.313 64 F C -0.770 174.807 175.800 -0.373 0.000 1.126 64 F CA -0.573 57.233 58.000 -0.322 0.000 0.918 64 F CB 2.070 40.963 39.000 -0.178 0.000 1.199 64 F HN 0.421 nan 8.300 nan 0.000 0.444 65 F N 1.196 121.373 119.950 0.379 0.000 2.588 65 F HA 0.461 5.025 4.527 0.062 0.000 0.314 65 F C -0.065 175.930 175.800 0.325 0.000 1.069 65 F CA -1.420 56.782 58.000 0.336 0.000 0.931 65 F CB 1.351 40.539 39.000 0.313 0.000 1.260 65 F HN 0.265 nan 8.300 nan 0.000 0.465 66 N N 2.648 121.608 118.700 0.433 0.000 2.530 66 N HA 0.278 5.056 4.740 0.064 0.000 0.277 66 N C -1.919 173.758 175.510 0.278 0.000 1.168 66 N CA -1.767 51.429 53.050 0.243 0.000 0.979 66 N CB 1.027 39.605 38.487 0.153 0.000 1.141 66 N HN 0.186 nan 8.380 nan 0.000 0.459 67 P HA -0.045 nan 4.420 nan 0.000 0.218 67 P C 1.124 178.433 177.300 0.015 0.000 1.149 67 P CA 1.106 64.145 63.100 -0.102 0.000 0.817 67 P CB 0.176 31.474 31.700 -0.671 0.000 0.785 68 G N -0.388 108.449 108.800 0.061 0.000 2.471 68 G HA2 -0.117 3.881 3.960 0.064 0.000 0.219 68 G HA3 -0.117 3.881 3.960 0.064 0.000 0.219 68 G C 1.047 176.161 174.900 0.357 0.000 1.125 68 G CA 0.988 46.206 45.100 0.197 0.000 0.775 68 G HN 0.379 nan 8.290 nan 0.000 0.548 69 V N -3.586 116.514 119.914 0.310 0.000 3.166 69 V HA 0.463 4.622 4.120 0.064 0.000 0.332 69 V C 1.529 177.741 176.094 0.196 0.000 1.434 69 V CA -0.609 61.859 62.300 0.280 0.000 1.121 69 V CB -0.628 31.328 31.823 0.220 0.000 1.062 69 V HN 0.072 nan 8.190 nan 0.000 0.489 70 F N 1.275 121.323 119.950 0.163 0.000 2.134 70 F HA -0.072 4.496 4.527 0.069 0.000 0.299 70 F C 1.899 177.636 175.800 -0.106 0.000 1.097 70 F CA 2.364 60.404 58.000 0.066 0.000 1.264 70 F CB 0.101 39.230 39.000 0.215 0.000 1.001 70 F HN 0.308 nan 8.300 nan 0.000 0.479 71 L N 0.471 121.749 121.223 0.092 0.000 1.990 71 L HA -0.287 4.091 4.340 0.064 0.000 0.213 71 L C 2.238 179.066 176.870 -0.070 0.000 1.072 71 L CA 2.029 56.834 54.840 -0.058 0.000 0.755 71 L CB -0.829 41.098 42.059 -0.221 0.000 0.889 71 L HN 0.156 nan 8.230 nan 0.000 0.432 72 Q N -0.985 118.788 119.800 -0.044 0.000 2.119 72 Q HA -0.173 4.206 4.340 0.064 0.000 0.201 72 Q C 2.247 178.131 176.000 -0.194 0.000 0.972 72 Q CA 1.509 57.294 55.803 -0.030 0.000 0.847 72 Q CB -0.278 28.474 28.738 0.024 0.000 0.903 72 Q HN 0.520 nan 8.270 nan 0.000 0.433 73 Q N -0.936 118.611 119.800 -0.421 0.000 2.123 73 Q HA -0.141 4.237 4.340 0.064 0.000 0.199 73 Q C 1.871 177.332 176.000 -0.899 0.000 0.966 73 Q CA 1.086 56.359 55.803 -0.883 0.000 0.845 73 Q CB -0.343 27.465 28.738 -1.551 0.000 0.907 73 Q HN 0.495 nan 8.270 nan 0.000 0.439 74 Y N 1.072 120.818 120.300 -0.923 0.000 2.128 74 Y HA -0.313 4.277 4.550 0.067 0.000 0.284 74 Y C 2.578 178.324 175.900 -0.257 0.000 1.154 74 Y CA 2.341 60.063 58.100 -0.631 0.000 1.149 74 Y CB -0.406 37.619 38.460 -0.725 0.000 0.976 74 Y HN 0.300 nan 8.280 nan 0.000 0.505 75 H N -0.695 118.281 119.070 -0.157 0.000 2.353 75 H HA -0.111 4.483 4.556 0.063 0.000 0.300 75 H C 1.987 177.173 175.328 -0.235 0.000 1.090 75 H CA 2.391 58.355 56.048 -0.140 0.000 1.327 75 H CB -0.552 29.176 29.762 -0.055 0.000 1.383 75 H HN 0.335 nan 8.280 nan 0.000 0.508 76 T N 0.340 114.597 114.554 -0.496 0.000 2.708 76 T HA -0.116 4.273 4.350 0.064 0.000 0.266 76 T C 2.272 176.674 174.700 -0.497 0.000 1.037 76 T CA 1.554 63.295 62.100 -0.597 0.000 1.146 76 T CB -0.800 67.681 68.868 -0.645 0.000 0.865 76 T HN 0.555 nan 8.240 nan 0.000 0.435 77 A N 1.945 124.527 122.820 -0.396 0.000 1.908 77 A HA -0.150 4.208 4.320 0.064 0.000 0.218 77 A C 2.296 179.764 177.584 -0.193 0.000 1.181 77 A CA 1.338 53.270 52.037 -0.176 0.000 0.627 77 A CB -0.349 18.667 19.000 0.025 0.000 0.818 77 A HN 0.244 nan 8.150 nan 0.000 0.445 78 K N -0.439 119.778 120.400 -0.305 0.000 2.097 78 K HA -0.118 4.240 4.320 0.064 0.000 0.206 78 K C 2.091 178.589 176.600 -0.170 0.000 1.049 78 K CA 1.187 57.332 56.287 -0.236 0.000 0.933 78 K CB -0.306 32.046 32.500 -0.246 0.000 0.717 78 K HN 0.511 nan 8.250 nan 0.000 0.442 79 Q N 0.661 120.312 119.800 -0.248 0.000 2.123 79 Q HA 0.011 4.390 4.340 0.064 0.000 0.199 79 Q C 2.382 178.313 176.000 -0.115 0.000 0.966 79 Q CA 0.782 56.465 55.803 -0.201 0.000 0.845 79 Q CB -0.276 28.270 28.738 -0.320 0.000 0.907 79 Q HN 0.327 nan 8.270 nan 0.000 0.439 80 L N 0.001 121.161 121.223 -0.105 0.000 2.042 80 L HA -0.201 4.177 4.340 0.064 0.000 0.210 80 L C 2.329 179.256 176.870 0.096 0.000 1.076 80 L CA 1.026 55.897 54.840 0.051 0.000 0.749 80 L CB -0.460 41.686 42.059 0.144 0.000 0.893 80 L HN 0.163 nan 8.230 nan 0.000 0.432 81 I N -0.576 120.020 120.570 0.044 0.000 2.193 81 I HA -0.273 3.935 4.170 0.064 0.000 0.240 81 I C 2.393 178.521 176.117 0.018 0.000 1.084 81 I CA 1.122 62.451 61.300 0.048 0.000 1.365 81 I CB -0.249 37.760 38.000 0.015 0.000 1.064 81 I HN 0.135 nan 8.210 nan 0.000 0.410 82 L N 0.550 121.767 121.223 -0.011 0.000 2.081 82 L HA -0.235 4.143 4.340 0.064 0.000 0.212 82 L C 2.016 178.880 176.870 -0.011 0.000 1.080 82 L CA 1.533 56.364 54.840 -0.014 0.000 0.754 82 L CB -0.538 41.506 42.059 -0.025 0.000 0.893 82 L HN 0.209 nan 8.230 nan 0.000 0.433 83 K N -0.045 120.350 120.400 -0.008 0.000 2.458 83 K HA 0.060 4.418 4.320 0.064 0.000 0.194 83 K C 0.084 176.685 176.600 0.001 0.000 1.024 83 K CA -0.084 56.198 56.287 -0.008 0.000 1.108 83 K CB 0.094 32.589 32.500 -0.008 0.000 0.846 83 K HN 0.267 nan 8.250 nan 0.000 0.518 84 N N 1.513 120.220 118.700 0.012 0.000 2.708 84 N HA -0.222 4.557 4.740 0.064 0.000 0.249 84 N C 0.132 175.650 175.510 0.014 0.000 1.097 84 N CA 1.051 54.106 53.050 0.008 0.000 0.710 84 N CB -1.008 37.467 38.487 -0.020 0.000 1.032 84 N HN 0.527 nan 8.380 nan 0.000 0.551 85 E N -1.132 119.109 120.200 0.068 0.000 2.112 85 E HA -0.027 4.362 4.350 0.064 0.000 0.190 85 E C -0.098 176.460 176.600 -0.070 0.000 0.979 85 E CA 1.016 57.453 56.400 0.063 0.000 0.814 85 E CB 0.177 29.970 29.700 0.155 0.000 0.762 85 E HN 0.479 nan 8.360 nan 0.000 0.460 86 Y N -0.611 119.792 120.300 0.172 0.000 2.615 86 Y HA 0.279 4.868 4.550 0.065 0.000 0.341 86 Y C -0.493 175.461 175.900 0.089 0.000 1.089 86 Y CA -1.099 57.099 58.100 0.163 0.000 1.049 86 Y CB 1.715 40.349 38.460 0.291 0.000 1.296 86 Y HN -0.234 nan 8.280 nan 0.000 0.470 87 E N 2.238 122.587 120.200 0.247 0.000 2.133 87 E HA 0.585 4.973 4.350 0.064 0.000 0.274 87 E C -1.619 175.074 176.600 0.155 0.000 0.930 87 E CA -0.356 56.132 56.400 0.147 0.000 0.770 87 E CB 0.825 30.577 29.700 0.087 0.000 1.104 87 E HN 0.554 nan 8.360 nan 0.000 0.403 88 I N 5.265 125.902 120.570 0.112 0.000 2.439 88 I HA 0.186 4.395 4.170 0.064 0.000 0.283 88 I C 0.613 176.762 176.117 0.053 0.000 1.023 88 I CA -0.501 60.845 61.300 0.075 0.000 1.100 88 I CB 1.698 39.739 38.000 0.068 0.000 1.238 88 I HN 0.516 nan 8.210 nan 0.000 0.445 89 K N 3.436 123.872 120.400 0.059 0.000 2.305 89 K HA 0.191 4.549 4.320 0.064 0.000 0.199 89 K C 0.162 176.777 176.600 0.025 0.000 1.047 89 K CA 0.688 57.008 56.287 0.055 0.000 0.976 89 K CB 0.192 32.744 32.500 0.086 0.000 0.765 89 K HN 0.529 nan 8.250 nan 0.000 0.474 90 N N 0.047 118.742 118.700 -0.007 0.000 2.484 90 N HA 0.337 5.115 4.740 0.064 0.000 0.269 90 N C -1.459 173.958 175.510 -0.155 0.000 1.237 90 N CA -0.521 52.470 53.050 -0.098 0.000 0.838 90 N CB 2.417 40.839 38.487 -0.108 0.000 1.593 90 N HN -0.139 nan 8.380 nan 0.000 0.485 91 I N 1.871 122.321 120.570 -0.199 0.000 2.468 91 I HA 0.394 4.602 4.170 0.064 0.000 0.285 91 I C -1.112 174.921 176.117 -0.141 0.000 1.039 91 I CA -0.465 60.789 61.300 -0.077 0.000 1.074 91 I CB 1.018 39.143 38.000 0.208 0.000 1.228 91 I HN 0.292 nan 8.210 nan 0.000 0.436 92 F N 4.630 124.433 119.950 -0.244 0.000 2.458 92 F HA 0.426 4.991 4.527 0.063 0.000 0.330 92 F C 0.371 176.247 175.800 0.127 0.000 1.082 92 F CA -0.646 57.258 58.000 -0.160 0.000 0.995 92 F CB 1.461 40.155 39.000 -0.509 0.000 1.170 92 F HN 0.340 nan 8.300 nan 0.000 0.478 93 C N 2.438 121.868 119.300 0.217 0.000 2.255 93 C HA 0.478 4.976 4.460 0.064 0.000 0.326 93 C C -0.027 174.981 174.990 0.030 0.000 1.258 93 C CA -0.670 58.389 59.018 0.069 0.000 1.676 93 C CB -1.219 26.212 27.740 -0.514 0.000 2.314 93 C HN 0.733 nan 8.230 nan 0.000 0.509 94 S N 5.150 120.839 115.700 -0.019 0.000 2.519 94 S HA 0.289 4.797 4.470 0.064 0.000 0.320 94 S C 0.448 174.698 174.600 -0.582 0.000 1.179 94 S CA -0.025 57.853 58.200 -0.537 0.000 1.173 94 S CB -0.302 62.473 63.200 -0.708 0.000 1.224 94 S HN 0.950 nan 8.310 nan 0.000 0.542 95 T N -0.527 113.791 114.554 -0.393 0.000 2.916 95 T HA 0.687 5.075 4.350 0.064 0.000 0.292 95 T C 0.002 174.556 174.700 -0.244 0.000 1.055 95 T CA -0.822 61.146 62.100 -0.220 0.000 1.009 95 T CB 0.950 69.869 68.868 0.084 0.000 1.118 95 T HN 0.290 nan 8.240 nan 0.000 0.497 96 F N -0.039 120.030 119.950 0.198 0.000 2.746 96 F HA 0.388 4.953 4.527 0.063 0.000 0.313 96 F C 1.174 176.968 175.800 -0.011 0.000 1.095 96 F CA -0.606 57.504 58.000 0.184 0.000 1.224 96 F CB 0.221 39.242 39.000 0.034 0.000 1.060 96 F HN 0.654 nan 8.300 nan 0.000 0.584 97 N N 1.994 120.638 118.700 -0.093 0.000 2.708 97 N HA -0.199 4.579 4.740 0.064 0.000 0.255 97 N C -1.422 173.965 175.510 -0.205 0.000 1.046 97 N CA 0.406 53.228 53.050 -0.380 0.000 0.715 97 N CB -1.279 36.645 38.487 -0.939 0.000 0.895 97 N HN 0.318 nan 8.380 nan 0.000 0.545 98 L N 0.885 121.975 121.223 -0.221 0.000 2.409 98 L HA 0.471 4.850 4.340 0.064 0.000 0.272 98 L C -1.309 175.313 176.870 -0.413 0.000 0.980 98 L CA -1.725 52.887 54.840 -0.380 0.000 0.826 98 L CB 2.167 43.786 42.059 -0.734 0.000 1.268 98 L HN -0.034 nan 8.230 nan 0.000 0.407 99 P HA -0.107 nan 4.420 nan 0.000 0.233 99 P C 0.954 178.239 177.300 -0.025 0.000 1.167 99 P CA 0.739 63.800 63.100 -0.065 0.000 0.770 99 P CB 0.007 31.732 31.700 0.041 0.000 0.837 100 F N -2.399 117.535 119.950 -0.026 0.000 2.765 100 F HA 0.344 4.910 4.527 0.065 0.000 0.302 100 F C 1.646 177.427 175.800 -0.032 0.000 1.111 100 F CA -0.165 57.812 58.000 -0.039 0.000 1.359 100 F CB -0.964 37.993 39.000 -0.071 0.000 1.097 100 F HN -0.244 nan 8.300 nan 0.000 0.577 101 I N -0.375 119.954 120.570 -0.402 0.000 3.443 101 I HA 0.190 4.398 4.170 0.064 0.000 0.277 101 I C -0.227 175.805 176.117 -0.142 0.000 1.169 101 I CA 0.056 61.219 61.300 -0.228 0.000 1.419 101 I CB 0.146 37.990 38.000 -0.259 0.000 1.331 101 I HN -0.098 nan 8.210 nan 0.000 0.458 102 E N 1.552 121.668 120.200 -0.141 0.000 2.199 102 E HA 0.273 4.661 4.350 0.064 0.000 0.265 102 E C -0.362 176.247 176.600 0.014 0.000 0.882 102 E CA -0.385 55.958 56.400 -0.095 0.000 0.759 102 E CB 1.710 31.398 29.700 -0.020 0.000 1.148 102 E HN 0.153 nan 8.360 nan 0.000 0.412 103 S N 2.537 118.277 115.700 0.066 0.000 2.584 103 S HA 0.099 4.607 4.470 0.064 0.000 0.270 103 S C 0.844 175.564 174.600 0.201 0.000 1.346 103 S CA -0.541 57.728 58.200 0.114 0.000 1.018 103 S CB 0.709 63.973 63.200 0.105 0.000 0.899 103 S HN 0.449 nan 8.310 nan 0.000 0.542 104 N N 1.874 120.680 118.700 0.177 0.000 2.094 104 N HA -0.131 4.647 4.740 0.064 0.000 0.191 104 N C 1.069 176.797 175.510 0.362 0.000 1.023 104 N CA 1.787 55.003 53.050 0.277 0.000 0.857 104 N CB -0.724 37.828 38.487 0.108 0.000 1.013 104 N HN 0.696 nan 8.380 nan 0.000 0.426 105 D N -0.168 120.357 120.400 0.209 0.000 2.144 105 D HA -0.098 4.581 4.640 0.064 0.000 0.200 105 D C 1.743 178.180 176.300 0.227 0.000 0.978 105 D CA 0.346 54.461 54.000 0.193 0.000 0.833 105 D CB -0.422 40.443 40.800 0.108 0.000 0.961 105 D HN 0.193 nan 8.370 nan 0.000 0.470 106 F N 1.376 121.384 119.950 0.097 0.000 2.069 106 F HA -0.178 4.389 4.527 0.066 0.000 0.298 106 F C 2.122 178.034 175.800 0.187 0.000 1.113 106 F CA 1.355 59.420 58.000 0.109 0.000 1.214 106 F CB -0.292 38.759 39.000 0.084 0.000 0.978 106 F HN -0.108 nan 8.300 nan 0.000 0.474 107 L N -0.737 120.648 121.223 0.270 0.000 2.093 107 L HA -0.219 4.159 4.340 0.064 0.000 0.208 107 L C 2.589 179.444 176.870 -0.024 0.000 1.085 107 L CA 1.187 56.068 54.840 0.068 0.000 0.755 107 L CB -1.006 41.085 42.059 0.053 0.000 0.904 107 L HN 0.259 nan 8.230 nan 0.000 0.435 108 H N -0.237 118.899 119.070 0.111 0.000 2.462 108 H HA -0.074 4.508 4.556 0.043 0.000 0.292 108 H C 1.554 176.950 175.328 0.114 0.000 1.049 108 H CA 1.032 57.151 56.048 0.117 0.000 1.334 108 H CB 0.272 30.099 29.762 0.109 0.000 1.404 108 H HN 0.520 nan 8.280 nan 0.000 0.544 109 Q N -0.288 119.629 119.800 0.195 0.000 2.319 109 Q HA 0.015 4.394 4.340 0.064 0.000 0.202 109 Q C 1.496 177.578 176.000 0.137 0.000 0.896 109 Q CA -0.318 55.602 55.803 0.194 0.000 0.942 109 Q CB 0.217 29.150 28.738 0.325 0.000 1.083 109 Q HN 0.250 nan 8.270 nan 0.000 0.510 110 F N 0.678 120.520 119.950 -0.179 0.000 2.043 110 F HA -0.341 4.221 4.527 0.058 0.000 0.297 110 F C 1.446 177.143 175.800 -0.172 0.000 1.118 110 F CA 1.818 59.621 58.000 -0.329 0.000 1.202 110 F CB -0.153 38.440 39.000 -0.679 0.000 0.965 110 F HN 0.069 nan 8.300 nan 0.000 0.482 111 Y N 0.520 120.879 120.300 0.099 0.000 2.497 111 Y HA -0.126 4.457 4.550 0.055 0.000 0.292 111 Y C 2.047 177.866 175.900 -0.135 0.000 1.137 111 Y CA 1.311 59.403 58.100 -0.013 0.000 1.285 111 Y CB -1.351 37.162 38.460 0.088 0.000 0.991 111 Y HN 0.195 nan 8.280 nan 0.000 0.556 112 N N -0.555 118.133 118.700 -0.019 0.000 2.084 112 N HA -0.161 4.617 4.740 0.064 0.000 0.190 112 N C 1.333 176.577 175.510 -0.444 0.000 1.030 112 N CA 1.599 54.525 53.050 -0.207 0.000 0.849 112 N CB -0.621 37.719 38.487 -0.243 0.000 1.012 112 N HN 0.192 nan 8.380 nan 0.000 0.423 113 F N -0.835 118.788 119.950 -0.545 0.000 2.234 113 F HA 0.150 4.714 4.527 0.061 0.000 0.296 113 F C 0.175 175.295 175.800 -1.133 0.000 1.089 113 F CA 0.587 58.005 58.000 -0.970 0.000 1.343 113 F CB 0.136 38.230 39.000 -1.510 0.000 1.040 113 F HN -0.094 nan 8.300 nan 0.000 0.498 114 F N 0.309 120.043 119.950 -0.360 0.000 2.584 114 F HA 0.354 4.918 4.527 0.062 0.000 0.328 114 F C -1.850 173.843 175.800 -0.179 0.000 1.407 114 F CA -3.034 54.635 58.000 -0.552 0.000 1.145 114 F CB -0.117 38.316 39.000 -0.946 0.000 1.440 114 F HN -0.235 nan 8.300 nan 0.000 0.580 115 P HA -0.149 nan 4.420 nan 0.000 0.220 115 P C 0.703 178.111 177.300 0.181 0.000 1.148 115 P CA 1.477 64.659 63.100 0.136 0.000 0.803 115 P CB 0.258 31.985 31.700 0.045 0.000 0.782 116 D N -1.232 119.305 120.400 0.227 0.000 2.369 116 D HA 0.205 4.883 4.640 0.064 0.000 0.211 116 D C 0.768 177.225 176.300 0.262 0.000 1.077 116 D CA -0.378 53.745 54.000 0.206 0.000 0.842 116 D CB -0.347 40.561 40.800 0.180 0.000 0.947 116 D HN 0.045 nan 8.370 nan 0.000 0.509 117 A N 0.057 123.111 122.820 0.389 0.000 2.240 117 A HA 0.627 4.986 4.320 0.064 0.000 0.292 117 A C -0.058 177.778 177.584 0.419 0.000 1.121 117 A CA -0.509 51.781 52.037 0.420 0.000 0.851 117 A CB 0.720 20.087 19.000 0.611 0.000 1.167 117 A HN 0.081 nan 8.150 nan 0.000 0.503 118 K N -0.222 120.300 120.400 0.203 0.000 2.482 118 K HA 0.557 4.915 4.320 0.064 0.000 0.251 118 K C -1.602 174.963 176.600 -0.058 0.000 0.936 118 K CA -0.223 56.111 56.287 0.079 0.000 0.791 118 K CB 1.005 33.226 32.500 -0.465 0.000 1.213 118 K HN 0.532 nan 8.250 nan 0.000 0.428 119 L N 4.122 125.234 121.223 -0.185 0.000 2.361 119 L HA 0.245 4.623 4.340 0.064 0.000 0.278 119 L C 1.606 178.435 176.870 -0.069 0.000 1.113 119 L CA 0.110 54.706 54.840 -0.405 0.000 0.849 119 L CB 1.129 42.815 42.059 -0.622 0.000 1.155 119 L HN 1.050 nan 8.230 nan 0.000 0.452 120 G N 2.806 111.700 108.800 0.157 0.000 2.450 120 G HA2 -0.329 3.670 3.960 0.064 0.000 0.220 120 G HA3 -0.329 3.670 3.960 0.064 0.000 0.220 120 G C 1.265 176.293 174.900 0.213 0.000 1.130 120 G CA 1.026 46.339 45.100 0.355 0.000 0.760 120 G HN 0.865 nan 8.290 nan 0.000 0.557 121 Y N 0.534 120.925 120.300 0.151 0.000 2.333 121 Y HA 0.074 4.656 4.550 0.053 0.000 0.290 121 Y C 2.187 178.106 175.900 0.031 0.000 1.144 121 Y CA 1.299 59.479 58.100 0.134 0.000 1.228 121 Y CB -0.395 38.175 38.460 0.184 0.000 0.985 121 Y HN 0.322 nan 8.280 nan 0.000 0.542 122 E N 0.248 120.135 120.200 -0.523 0.000 2.338 122 E HA -0.083 4.305 4.350 0.064 0.000 0.197 122 E C 1.913 178.439 176.600 -0.124 0.000 1.007 122 E CA 1.102 57.270 56.400 -0.386 0.000 0.849 122 E CB 0.047 29.509 29.700 -0.396 0.000 0.774 122 E HN 0.493 nan 8.360 nan 0.000 0.506 123 V N 0.943 120.823 119.914 -0.056 0.000 2.521 123 V HA -0.096 4.063 4.120 0.064 0.000 0.239 123 V C 2.122 178.164 176.094 -0.087 0.000 1.053 123 V CA 0.971 63.259 62.300 -0.019 0.000 1.073 123 V CB -0.142 31.725 31.823 0.074 0.000 0.746 123 V HN 0.299 nan 8.190 nan 0.000 0.476 124 I N 0.506 121.015 120.570 -0.101 0.000 3.001 124 I HA -0.091 4.117 4.170 0.064 0.000 0.268 124 I C 2.165 178.112 176.117 -0.283 0.000 1.267 124 I CA 1.415 62.641 61.300 -0.122 0.000 1.472 124 I CB -0.691 37.279 38.000 -0.051 0.000 1.089 124 I HN 0.520 nan 8.210 nan 0.000 0.468 125 E N 1.323 121.208 120.200 -0.525 0.000 2.338 125 E HA -0.182 4.206 4.350 0.064 0.000 0.197 125 E C 1.137 177.510 176.600 -0.379 0.000 1.007 125 E CA 0.813 56.594 56.400 -1.031 0.000 0.849 125 E CB -0.499 28.793 29.700 -0.680 0.000 0.774 125 E HN 0.554 nan 8.360 nan 0.000 0.506 126 N N 0.949 119.532 118.700 -0.195 0.000 2.457 126 N HA 0.006 4.784 4.740 0.064 0.000 0.180 126 N C 0.384 175.876 175.510 -0.030 0.000 1.050 126 N CA 0.529 53.533 53.050 -0.078 0.000 0.906 126 N CB 0.107 38.555 38.487 -0.065 0.000 0.968 126 N HN 0.286 nan 8.380 nan 0.000 0.445 127 L N 1.884 123.084 121.223 -0.039 0.000 2.399 127 L HA 0.163 4.542 4.340 0.064 0.000 0.257 127 L C 1.388 178.444 176.870 0.309 0.000 1.236 127 L CA -0.190 54.680 54.840 0.051 0.000 1.144 127 L CB 0.139 42.121 42.059 -0.128 0.000 1.379 127 L HN -0.107 nan 8.230 nan 0.000 0.414 128 K N 1.071 121.636 120.400 0.274 0.000 2.032 128 K HA -0.253 4.106 4.320 0.064 0.000 0.209 128 K C 1.816 178.619 176.600 0.338 0.000 1.048 128 K CA 1.802 58.256 56.287 0.278 0.000 0.927 128 K CB 0.106 32.725 32.500 0.198 0.000 0.712 128 K HN 0.539 nan 8.250 nan 0.000 0.441 129 E N 0.359 120.762 120.200 0.338 0.000 2.072 129 E HA -0.195 4.193 4.350 0.064 0.000 0.191 129 E C 1.908 178.732 176.600 0.373 0.000 0.985 129 E CA 0.880 57.448 56.400 0.281 0.000 0.801 129 E CB -0.103 29.698 29.700 0.167 0.000 0.750 129 E HN 0.254 nan 8.360 nan 0.000 0.452 130 F N 0.123 120.291 119.950 0.364 0.000 2.146 130 F HA -0.143 4.421 4.527 0.062 0.000 0.298 130 F C 2.018 178.099 175.800 0.469 0.000 1.096 130 F CA 1.462 59.696 58.000 0.391 0.000 1.275 130 F CB -0.473 38.767 39.000 0.401 0.000 1.008 130 F HN 0.108 nan 8.300 nan 0.000 0.480 131 Y N 0.262 120.751 120.300 0.316 0.000 2.181 131 Y HA -0.179 4.408 4.550 0.061 0.000 0.288 131 Y C 2.454 178.443 175.900 0.148 0.000 1.146 131 Y CA 1.508 59.734 58.100 0.210 0.000 1.164 131 Y CB -0.477 38.129 38.460 0.243 0.000 0.982 131 Y HN 0.092 nan 8.280 nan 0.000 0.515 132 A N -0.508 122.473 122.820 0.268 0.000 1.933 132 A HA -0.267 4.092 4.320 0.064 0.000 0.218 132 A C 2.029 179.701 177.584 0.146 0.000 1.175 132 A CA 1.674 53.801 52.037 0.150 0.000 0.628 132 A CB -1.492 17.609 19.000 0.169 0.000 0.814 132 A HN 0.786 nan 8.150 nan 0.000 0.444 133 Y N 1.419 121.737 120.300 0.030 0.000 2.200 133 Y HA -0.183 4.405 4.550 0.063 0.000 0.290 133 Y C 1.993 177.896 175.900 0.005 0.000 1.137 133 Y CA 1.866 59.989 58.100 0.038 0.000 1.163 133 Y CB -0.302 38.153 38.460 -0.009 0.000 0.988 133 Y HN 0.408 nan 8.280 nan 0.000 0.518 134 I N -1.126 119.278 120.570 -0.277 0.000 2.315 134 I HA -0.167 4.042 4.170 0.064 0.000 0.248 134 I C 1.980 177.966 176.117 -0.218 0.000 1.117 134 I CA 1.475 62.576 61.300 -0.332 0.000 1.404 134 I CB -0.524 37.313 38.000 -0.271 0.000 1.071 134 I HN 0.062 nan 8.210 nan 0.000 0.419 135 K N 0.349 120.647 120.400 -0.170 0.000 2.097 135 K HA -0.185 4.173 4.320 0.064 0.000 0.205 135 K C 2.218 178.846 176.600 0.045 0.000 1.050 135 K CA 1.632 57.849 56.287 -0.117 0.000 0.938 135 K CB -0.506 31.892 32.500 -0.169 0.000 0.718 135 K HN 0.348 nan 8.250 nan 0.000 0.442 136 Y N 2.866 123.157 120.300 -0.015 0.000 2.145 136 Y HA -0.196 4.392 4.550 0.063 0.000 0.286 136 Y C 1.839 177.831 175.900 0.154 0.000 1.145 136 Y CA 1.399 59.575 58.100 0.127 0.000 1.148 136 Y CB -0.366 38.138 38.460 0.072 0.000 0.981 136 Y HN 0.076 nan 8.280 nan 0.000 0.507 137 N N 0.360 119.008 118.700 -0.087 0.000 2.188 137 N HA -0.169 4.609 4.740 0.064 0.000 0.184 137 N C 1.828 177.219 175.510 -0.199 0.000 1.018 137 N CA 1.422 54.358 53.050 -0.190 0.000 0.858 137 N CB -0.327 37.900 38.487 -0.433 0.000 0.989 137 N HN 0.487 nan 8.380 nan 0.000 0.426 138 E N 1.408 121.489 120.200 -0.197 0.000 2.023 138 E HA -0.073 4.315 4.350 0.064 0.000 0.196 138 E C 1.995 178.507 176.600 -0.147 0.000 1.003 138 E CA 1.130 57.426 56.400 -0.173 0.000 0.809 138 E CB -0.327 29.263 29.700 -0.184 0.000 0.755 138 E HN 0.286 nan 8.360 nan 0.000 0.449 139 I N -0.709 119.785 120.570 -0.126 0.000 2.179 139 I HA -0.246 3.962 4.170 0.064 0.000 0.242 139 I C 1.731 177.495 176.117 -0.588 0.000 1.088 139 I CA 1.289 62.383 61.300 -0.343 0.000 1.357 139 I CB -0.199 37.580 38.000 -0.368 0.000 1.051 139 I HN 0.201 nan 8.210 nan 0.000 0.409 140 Y N -1.660 118.338 120.300 -0.504 0.000 2.510 140 Y HA 0.085 4.673 4.550 0.063 0.000 0.273 140 Y C 1.307 176.588 175.900 -1.032 0.000 1.119 140 Y CA 0.515 58.119 58.100 -0.828 0.000 1.286 140 Y CB 0.274 38.024 38.460 -1.183 0.000 1.061 140 Y HN 0.025 nan 8.280 nan 0.000 0.542 141 F N -1.695 118.094 119.950 -0.269 0.000 2.856 141 F HA 0.216 4.782 4.527 0.064 0.000 0.338 141 F C 0.603 176.228 175.800 -0.292 0.000 1.100 141 F CA -0.583 57.247 58.000 -0.282 0.000 1.150 141 F CB 0.035 38.831 39.000 -0.339 0.000 1.101 141 F HN -0.178 nan 8.300 nan 0.000 0.548 142 N N 1.764 120.357 118.700 -0.178 0.000 2.735 142 N HA -0.238 4.540 4.740 0.064 0.000 0.248 142 N C -0.768 174.603 175.510 -0.231 0.000 1.083 142 N CA 0.498 53.429 53.050 -0.198 0.000 0.703 142 N CB -0.872 37.507 38.487 -0.180 0.000 1.005 142 N HN 0.287 nan 8.380 nan 0.000 0.550 143 K N 0.663 120.876 120.400 -0.311 0.000 2.206 143 K HA 0.436 4.794 4.320 0.064 0.000 0.264 143 K C -0.048 176.337 176.600 -0.357 0.000 0.967 143 K CA -0.649 55.352 56.287 -0.477 0.000 0.844 143 K CB 2.016 33.931 32.500 -0.976 0.000 1.099 143 K HN 0.225 nan 8.250 nan 0.000 0.441 144 R N 3.624 124.034 120.500 -0.149 0.000 2.686 144 R HA 0.374 4.752 4.340 0.064 0.000 0.283 144 R C -0.245 176.295 176.300 0.400 0.000 0.978 144 R CA -0.716 55.393 56.100 0.016 0.000 0.897 144 R CB 1.071 31.248 30.300 -0.205 0.000 1.192 144 R HN 0.730 nan 8.270 nan 0.000 0.457 145 I N 0.748 121.589 120.570 0.452 0.000 2.779 145 I HA 0.307 4.515 4.170 0.064 0.000 0.285 145 I C 0.504 176.939 176.117 0.529 0.000 1.134 145 I CA -0.577 61.000 61.300 0.462 0.000 1.398 145 I CB 1.271 39.518 38.000 0.411 0.000 1.404 145 I HN 0.669 nan 8.210 nan 0.000 0.587 146 T N 1.501 116.276 114.554 0.369 0.000 2.816 146 T HA 0.203 4.592 4.350 0.064 0.000 0.282 146 T C 1.050 175.868 174.700 0.197 0.000 0.993 146 T CA -0.339 61.856 62.100 0.159 0.000 0.994 146 T CB 1.307 70.219 68.868 0.073 0.000 1.025 146 T HN 0.695 nan 8.240 nan 0.000 0.529 147 S N 0.758 116.524 115.700 0.110 0.000 2.399 147 S HA 0.003 4.511 4.470 0.064 0.000 0.231 147 S C 2.367 176.990 174.600 0.039 0.000 1.022 147 S CA 1.112 59.362 58.200 0.083 0.000 0.983 147 S CB -1.082 62.146 63.200 0.047 0.000 0.803 147 S HN 0.939 nan 8.310 nan 0.000 0.480 148 G N 1.732 110.543 108.800 0.017 0.000 2.459 148 G HA2 -0.198 3.800 3.960 0.064 0.000 0.217 148 G HA3 -0.198 3.800 3.960 0.064 0.000 0.217 148 G C 1.456 176.331 174.900 -0.042 0.000 1.183 148 G CA 1.222 46.294 45.100 -0.046 0.000 0.776 148 G HN 0.438 nan 8.290 nan 0.000 0.552 149 V N -0.196 119.740 119.914 0.037 0.000 2.343 149 V HA -0.231 3.927 4.120 0.064 0.000 0.247 149 V C 2.292 178.432 176.094 0.076 0.000 1.051 149 V CA 1.908 64.245 62.300 0.061 0.000 1.036 149 V CB -0.819 31.099 31.823 0.158 0.000 0.654 149 V HN 0.472 nan 8.190 nan 0.000 0.451 150 Y N 0.126 120.445 120.300 0.032 0.000 2.128 150 Y HA -0.288 4.299 4.550 0.062 0.000 0.284 150 Y C 2.585 178.354 175.900 -0.217 0.000 1.154 150 Y CA 2.070 60.170 58.100 0.000 0.000 1.149 150 Y CB -0.185 38.277 38.460 0.004 0.000 0.976 150 Y HN 0.129 nan 8.280 nan 0.000 0.505 151 M N -1.453 118.033 119.600 -0.190 0.000 2.159 151 M HA -0.298 4.220 4.480 0.064 0.000 0.263 151 M C 2.226 178.386 176.300 -0.233 0.000 1.063 151 M CA 1.483 56.483 55.300 -0.500 0.000 1.110 151 M CB -0.697 31.585 32.600 -0.530 0.000 1.374 151 M HN 0.412 nan 8.290 nan 0.000 0.411 152 C N 0.159 119.339 119.300 -0.199 0.000 2.432 152 C HA -0.127 4.372 4.460 0.064 0.000 0.277 152 C C 3.068 177.908 174.990 -0.250 0.000 1.249 152 C CA 1.079 59.970 59.018 -0.211 0.000 1.725 152 C CB -1.309 26.297 27.740 -0.223 0.000 2.028 152 C HN 0.652 nan 8.230 nan 0.000 0.477 153 A N 0.576 123.201 122.820 -0.325 0.000 1.908 153 A HA -0.120 4.238 4.320 0.064 0.000 0.218 153 A C 2.071 179.467 177.584 -0.313 0.000 1.181 153 A CA 1.582 53.365 52.037 -0.424 0.000 0.627 153 A CB -0.551 18.201 19.000 -0.414 0.000 0.818 153 A HN 0.503 nan 8.150 nan 0.000 0.445 154 I N -0.139 120.255 120.570 -0.294 0.000 2.179 154 I HA -0.269 3.940 4.170 0.064 0.000 0.242 154 I C 2.998 179.138 176.117 0.038 0.000 1.088 154 I CA 1.516 62.709 61.300 -0.179 0.000 1.357 154 I CB -1.473 36.386 38.000 -0.236 0.000 1.051 154 I HN 0.390 nan 8.210 nan 0.000 0.409 155 A N 1.182 124.085 122.820 0.138 0.000 1.883 155 A HA -0.209 4.150 4.320 0.064 0.000 0.217 155 A C 2.343 180.021 177.584 0.158 0.000 1.186 155 A CA 1.651 53.833 52.037 0.241 0.000 0.624 155 A CB -0.816 18.133 19.000 -0.085 0.000 0.822 155 A HN 0.393 nan 8.150 nan 0.000 0.444 156 I N -0.362 120.184 120.570 -0.040 0.000 2.252 156 I HA -0.257 3.951 4.170 0.064 0.000 0.245 156 I C 2.941 178.966 176.117 -0.153 0.000 1.102 156 I CA 1.033 62.263 61.300 -0.117 0.000 1.385 156 I CB -0.353 37.503 38.000 -0.240 0.000 1.064 156 I HN 0.350 nan 8.210 nan 0.000 0.414 157 A N 0.578 123.286 122.820 -0.186 0.000 1.972 157 A HA -0.127 4.232 4.320 0.064 0.000 0.219 157 A C 2.212 179.763 177.584 -0.056 0.000 1.169 157 A CA 1.401 53.345 52.037 -0.156 0.000 0.635 157 A CB -0.679 18.228 19.000 -0.154 0.000 0.810 157 A HN 0.440 nan 8.150 nan 0.000 0.446 158 L N -1.885 119.351 121.223 0.020 0.000 2.558 158 L HA 0.220 4.599 4.340 0.064 0.000 0.225 158 L C 1.546 178.374 176.870 -0.069 0.000 1.128 158 L CA 0.603 55.465 54.840 0.037 0.000 0.868 158 L CB 0.115 42.281 42.059 0.178 0.000 1.006 158 L HN 0.585 nan 8.230 nan 0.000 0.454 159 G N -1.461 107.302 108.800 -0.061 0.000 2.143 159 G HA2 -0.256 3.742 3.960 0.064 0.000 0.175 159 G HA3 -0.256 3.742 3.960 0.064 0.000 0.175 159 G C -0.118 174.704 174.900 -0.130 0.000 1.004 159 G CA -0.699 44.341 45.100 -0.100 0.000 0.671 159 G HN 0.163 nan 8.290 nan 0.000 0.512 160 Y N 0.300 120.584 120.300 -0.027 0.000 2.397 160 Y HA 0.505 5.093 4.550 0.063 0.000 0.335 160 Y C 1.590 177.463 175.900 -0.043 0.000 1.213 160 Y CA 0.110 58.187 58.100 -0.039 0.000 1.391 160 Y CB 0.869 39.278 38.460 -0.086 0.000 1.293 160 Y HN -0.088 nan 8.280 nan 0.000 0.557 161 K N 0.238 120.727 120.400 0.148 0.000 2.435 161 K HA 0.196 4.555 4.320 0.064 0.000 0.199 161 K C -0.312 176.310 176.600 0.037 0.000 1.153 161 K CA 0.437 56.766 56.287 0.069 0.000 0.974 161 K CB 0.714 33.249 32.500 0.060 0.000 0.997 161 K HN 0.548 nan 8.250 nan 0.000 0.547 162 T N 1.867 116.454 114.554 0.056 0.000 2.847 162 T HA 0.542 4.930 4.350 0.064 0.000 0.291 162 T C -0.085 174.548 174.700 -0.112 0.000 0.998 162 T CA -0.466 61.619 62.100 -0.025 0.000 0.967 162 T CB 1.609 70.517 68.868 0.067 0.000 0.954 162 T HN -0.112 nan 8.240 nan 0.000 0.441 163 I N 3.291 123.703 120.570 -0.263 0.000 2.359 163 I HA 0.419 4.628 4.170 0.064 0.000 0.294 163 I C -0.958 174.912 176.117 -0.411 0.000 0.987 163 I CA -0.954 60.183 61.300 -0.272 0.000 1.225 163 I CB 1.118 38.954 38.000 -0.273 0.000 1.366 163 I HN 0.604 nan 8.210 nan 0.000 0.466 164 Y N 6.287 126.515 120.300 -0.119 0.000 2.328 164 Y HA 0.558 5.146 4.550 0.064 0.000 0.336 164 Y C -0.290 175.508 175.900 -0.170 0.000 0.960 164 Y CA -0.712 57.328 58.100 -0.100 0.000 1.134 164 Y CB 1.286 39.665 38.460 -0.135 0.000 1.166 164 Y HN 0.296 nan 8.280 nan 0.000 0.464 165 L N 4.624 125.815 121.223 -0.054 0.000 2.322 165 L HA 0.779 5.157 4.340 0.064 0.000 0.279 165 L C -0.251 176.549 176.870 -0.117 0.000 1.036 165 L CA -0.710 54.053 54.840 -0.129 0.000 0.807 165 L CB 1.172 43.102 42.059 -0.213 0.000 1.226 165 L HN 0.828 nan 8.230 nan 0.000 0.433 166 C N -0.865 118.350 119.300 -0.142 0.000 3.318 166 C HA 0.806 5.305 4.460 0.064 0.000 0.322 166 C C 0.970 175.860 174.990 -0.167 0.000 1.398 166 C CA -0.213 58.711 59.018 -0.157 0.000 1.339 166 C CB 0.993 28.631 27.740 -0.170 0.000 1.668 166 C HN 1.141 nan 8.230 nan 0.000 0.462 167 G N 0.631 109.318 108.800 -0.187 0.000 2.180 167 G HA2 -0.236 3.763 3.960 0.064 0.000 0.263 167 G HA3 -0.236 3.763 3.960 0.064 0.000 0.263 167 G C -0.255 174.486 174.900 -0.265 0.000 0.989 167 G CA 0.732 45.712 45.100 -0.200 0.000 0.692 167 G HN 1.092 nan 8.290 nan 0.000 0.526 168 I N 0.902 121.284 120.570 -0.313 0.000 2.306 168 I HA 0.322 4.530 4.170 0.064 0.000 0.288 168 I C -0.054 175.686 176.117 -0.627 0.000 1.036 168 I CA -0.370 60.645 61.300 -0.474 0.000 1.221 168 I CB 1.135 38.863 38.000 -0.454 0.000 1.385 168 I HN -0.042 nan 8.210 nan 0.000 0.472 169 D N 6.176 126.181 120.400 -0.659 0.000 2.556 169 D HA 0.140 4.818 4.640 0.064 0.000 0.237 169 D C 0.414 176.545 176.300 -0.282 0.000 1.296 169 D CA -0.032 53.695 54.000 -0.455 0.000 0.807 169 D CB 0.531 41.128 40.800 -0.337 0.000 1.084 169 D HN 0.485 nan 8.370 nan 0.000 0.510 170 F N 0.351 120.207 119.950 -0.156 0.000 3.100 170 F HA -0.344 4.221 4.527 0.063 0.000 0.284 170 F C -0.288 175.587 175.800 0.124 0.000 0.875 170 F CA 0.090 58.101 58.000 0.018 0.000 1.039 170 F CB -2.661 36.370 39.000 0.051 0.000 1.111 170 F HN 0.053 nan 8.300 nan 0.000 0.575 171 Y N -1.890 118.407 120.300 -0.006 0.000 3.389 171 Y HA -0.257 4.331 4.550 0.063 0.000 0.213 171 Y C 0.706 176.599 175.900 -0.011 0.000 1.272 171 Y CA 0.645 58.709 58.100 -0.061 0.000 1.444 171 Y CB -1.943 36.492 38.460 -0.041 0.000 1.445 171 Y HN 0.455 nan 8.280 nan 0.000 0.583 172 E N -0.245 119.999 120.200 0.074 0.000 2.249 172 E HA 0.679 5.067 4.350 0.064 0.000 0.263 172 E C 0.886 177.492 176.600 0.009 0.000 0.950 172 E CA -0.475 55.966 56.400 0.068 0.000 0.827 172 E CB 2.025 31.787 29.700 0.103 0.000 1.220 172 E HN 0.370 nan 8.360 nan 0.000 0.411 173 G N 1.389 110.199 108.800 0.016 0.000 2.725 173 G HA2 -0.223 3.775 3.960 0.064 0.000 0.220 173 G HA3 -0.223 3.775 3.960 0.064 0.000 0.220 173 G C -0.158 174.740 174.900 -0.003 0.000 1.357 173 G CA -0.092 45.007 45.100 -0.002 0.000 0.866 173 G HN 0.645 nan 8.290 nan 0.000 0.548 174 D N -0.969 119.426 120.400 -0.008 0.000 2.324 174 D HA 0.103 4.782 4.640 0.064 0.000 0.212 174 D C 1.348 177.643 176.300 -0.007 0.000 0.984 174 D CA 0.940 54.941 54.000 0.001 0.000 0.885 174 D CB 0.469 41.273 40.800 0.007 0.000 0.996 174 D HN 0.340 nan 8.370 nan 0.000 0.505 175 V N 2.493 122.388 119.914 -0.032 0.000 2.455 175 V HA 0.125 4.283 4.120 0.064 0.000 0.273 175 V C 1.249 177.273 176.094 -0.117 0.000 1.045 175 V CA 0.044 62.309 62.300 -0.057 0.000 0.976 175 V CB 1.957 33.738 31.823 -0.070 0.000 0.993 175 V HN 0.015 nan 8.190 nan 0.000 0.475 176 I N 3.965 124.454 120.570 -0.134 0.000 4.139 176 I HA 0.332 4.540 4.170 0.064 0.000 0.320 176 I C -0.371 175.345 176.117 -0.669 0.000 1.290 176 I CA 0.185 61.299 61.300 -0.310 0.000 1.253 176 I CB 0.597 38.507 38.000 -0.149 0.000 1.122 176 I HN 0.530 nan 8.210 nan 0.000 0.421 177 Y N 0.747 120.924 120.300 -0.205 0.000 2.504 177 Y HA 0.406 4.994 4.550 0.064 0.000 0.344 177 Y C -2.076 173.503 175.900 -0.534 0.000 1.023 177 Y CA -1.844 55.976 58.100 -0.468 0.000 1.020 177 Y CB 1.283 39.483 38.460 -0.433 0.000 1.282 177 Y HN -0.143 nan 8.280 nan 0.000 0.454 178 P HA 0.041 nan 4.420 nan 0.000 0.263 178 P C -0.994 176.213 177.300 -0.156 0.000 1.386 178 P CA 0.802 63.686 63.100 -0.360 0.000 0.797 178 P CB -0.516 30.990 31.700 -0.323 0.000 1.381 179 F N -3.641 116.397 119.950 0.147 0.000 2.858 179 F HA 0.591 5.156 4.527 0.064 0.000 0.319 179 F C -0.575 175.297 175.800 0.121 0.000 1.166 179 F CA -1.905 56.173 58.000 0.130 0.000 0.899 179 F CB 0.495 39.595 39.000 0.167 0.000 1.332 179 F HN -0.406 nan 8.300 nan 0.000 0.461 180 E N 1.222 121.662 120.200 0.399 0.000 2.166 180 E HA 0.540 4.928 4.350 0.064 0.000 0.279 180 E C 0.339 177.118 176.600 0.298 0.000 1.095 180 E CA 0.314 56.863 56.400 0.248 0.000 0.888 180 E CB 1.337 31.105 29.700 0.114 0.000 1.041 180 E HN 0.809 nan 8.360 nan 0.000 0.414 181 A N 5.765 128.662 122.820 0.129 0.000 1.975 181 A HA 0.037 4.395 4.320 0.064 0.000 0.215 181 A C 0.973 178.383 177.584 -0.290 0.000 1.170 181 A CA 0.474 52.364 52.037 -0.245 0.000 0.656 181 A CB 0.064 18.606 19.000 -0.764 0.000 0.821 181 A HN 0.607 nan 8.150 nan 0.000 0.449 182 M N 2.507 122.062 119.600 -0.074 0.000 3.690 182 M HA 0.129 4.647 4.480 0.064 0.000 0.209 182 M C 0.498 176.808 176.300 0.017 0.000 1.403 182 M CA -0.200 55.091 55.300 -0.014 0.000 1.621 182 M CB -1.267 31.376 32.600 0.071 0.000 1.056 182 M HN 0.475 nan 8.290 nan 0.000 0.593 183 S N -0.493 115.219 115.700 0.020 0.000 2.617 183 S HA 0.226 4.734 4.470 0.064 0.000 0.259 183 S C 1.368 175.972 174.600 0.007 0.000 1.301 183 S CA -0.268 57.927 58.200 -0.008 0.000 0.984 183 S CB 0.482 63.637 63.200 -0.074 0.000 0.954 183 S HN 0.552 nan 8.310 nan 0.000 0.572 184 T N 1.444 115.989 114.554 -0.015 0.000 2.746 184 T HA -0.140 4.248 4.350 0.064 0.000 0.267 184 T C 1.594 176.312 174.700 0.030 0.000 1.039 184 T CA 2.001 64.105 62.100 0.006 0.000 1.142 184 T CB -0.855 68.008 68.868 -0.009 0.000 0.866 184 T HN 0.722 nan 8.240 nan 0.000 0.444 185 N N 0.605 119.323 118.700 0.030 0.000 2.216 185 N HA 0.011 4.790 4.740 0.064 0.000 0.183 185 N C 1.711 177.282 175.510 0.103 0.000 1.017 185 N CA 0.503 53.590 53.050 0.062 0.000 0.861 185 N CB -0.121 38.402 38.487 0.060 0.000 0.986 185 N HN 0.169 nan 8.380 nan 0.000 0.428 186 I N 2.071 122.704 120.570 0.106 0.000 2.163 186 I HA -0.262 3.946 4.170 0.064 0.000 0.243 186 I C 2.008 178.227 176.117 0.169 0.000 1.085 186 I CA 1.550 62.923 61.300 0.121 0.000 1.347 186 I CB -0.807 37.185 38.000 -0.014 0.000 1.044 186 I HN 0.143 nan 8.210 nan 0.000 0.408 187 K N 0.042 120.516 120.400 0.123 0.000 2.074 187 K HA -0.179 4.179 4.320 0.064 0.000 0.209 187 K C 2.039 178.712 176.600 0.123 0.000 1.048 187 K CA 2.106 58.469 56.287 0.127 0.000 0.926 187 K CB -0.304 32.248 32.500 0.087 0.000 0.713 187 K HN 0.357 nan 8.250 nan 0.000 0.444 188 T N 1.550 116.162 114.554 0.097 0.000 2.668 188 T HA -0.084 4.304 4.350 0.064 0.000 0.262 188 T C 1.973 176.715 174.700 0.070 0.000 1.045 188 T CA 1.253 63.395 62.100 0.071 0.000 1.152 188 T CB -0.268 68.631 68.868 0.051 0.000 0.864 188 T HN 0.110 nan 8.240 nan 0.000 0.419 189 I N -0.311 120.322 120.570 0.105 0.000 2.118 189 I HA -0.136 4.072 4.170 0.064 0.000 0.241 189 I C 0.383 176.469 176.117 -0.052 0.000 1.070 189 I CA 1.343 62.682 61.300 0.066 0.000 1.327 189 I CB -0.227 37.889 38.000 0.193 0.000 1.034 189 I HN 0.120 nan 8.210 nan 0.000 0.405 190 F N 2.328 122.329 119.950 0.086 0.000 2.310 190 F HA 0.345 4.909 4.527 0.063 0.000 0.365 190 F C -2.005 173.843 175.800 0.080 0.000 1.080 190 F CA -2.734 55.318 58.000 0.086 0.000 1.187 190 F CB -0.015 39.051 39.000 0.110 0.000 1.465 190 F HN -0.136 nan 8.300 nan 0.000 0.496 191 P HA 0.031 nan 4.420 nan 0.000 0.265 191 P C 0.701 178.077 177.300 0.125 0.000 1.187 191 P CA 0.129 63.294 63.100 0.107 0.000 0.766 191 P CB 0.679 32.411 31.700 0.054 0.000 0.820 196 F N 1.330 121.348 119.950 0.113 0.000 2.371 196 F HA 0.452 5.017 4.527 0.063 0.000 0.343 196 F C -0.368 175.547 175.800 0.191 0.000 1.150 196 F CA -0.366 57.704 58.000 0.116 0.000 1.220 196 F CB 0.352 39.403 39.000 0.084 0.000 1.475 196 F HN 0.309 nan 8.300 nan 0.000 0.521 197 K N 4.248 124.643 120.400 -0.008 0.000 2.267 197 K HA 0.528 4.886 4.320 0.064 0.000 0.246 197 K C -2.347 174.101 176.600 -0.253 0.000 0.954 197 K CA -2.058 54.199 56.287 -0.051 0.000 0.824 197 K CB 1.516 34.013 32.500 -0.005 0.000 1.167 197 K HN 0.217 nan 8.250 nan 0.000 0.431 198 P HA 0.050 nan 4.420 nan 0.000 0.269 198 P C -0.698 176.495 177.300 -0.178 0.000 1.215 198 P CA -0.226 62.615 63.100 -0.432 0.000 0.780 198 P CB 0.737 31.931 31.700 -0.844 0.000 0.898 199 S N 0.997 116.680 115.700 -0.029 0.000 2.589 199 S HA -0.009 4.500 4.470 0.064 0.000 0.265 199 S C 1.542 176.106 174.600 -0.059 0.000 1.342 199 S CA -0.131 58.040 58.200 -0.049 0.000 1.005 199 S CB -0.085 63.075 63.200 -0.068 0.000 0.909 199 S HN 0.593 nan 8.310 nan 0.000 0.555 200 N N 0.351 119.000 118.700 -0.085 0.000 2.364 200 N HA -0.144 4.634 4.740 0.064 0.000 0.183 200 N C 1.661 177.099 175.510 -0.118 0.000 1.022 200 N CA 1.277 54.277 53.050 -0.083 0.000 0.883 200 N CB -0.851 37.589 38.487 -0.078 0.000 0.965 200 N HN 0.711 nan 8.380 nan 0.000 0.438 201 C N -1.192 117.986 119.300 -0.202 0.000 2.432 201 C HA 0.061 4.559 4.460 0.064 0.000 0.282 201 C C 0.733 175.552 174.990 -0.285 0.000 1.388 201 C CA -0.671 58.177 59.018 -0.284 0.000 1.777 201 C CB -1.455 26.070 27.740 -0.360 0.000 1.882 201 C HN 0.312 nan 8.230 nan 0.000 0.520 202 H N 1.913 120.977 119.070 -0.010 0.000 2.481 202 H HA 0.592 5.186 4.556 0.063 0.000 0.339 202 H C 0.081 175.447 175.328 0.062 0.000 1.131 202 H CA 1.128 57.211 56.048 0.057 0.000 1.301 202 H CB 1.617 31.396 29.762 0.029 0.000 1.476 202 H HN 0.628 nan 8.280 nan 0.000 0.529 203 S N 0.799 116.662 115.700 0.272 0.000 2.537 203 S HA 0.163 4.671 4.470 0.064 0.000 0.271 203 S C 0.810 175.506 174.600 0.160 0.000 1.148 203 S CA -1.070 57.232 58.200 0.170 0.000 0.868 203 S CB 2.700 65.956 63.200 0.094 0.000 1.115 203 S HN 0.714 nan 8.310 nan 0.000 0.461 204 K N 0.990 121.413 120.400 0.037 0.000 2.044 204 K HA -0.200 4.158 4.320 0.064 0.000 0.210 204 K C 1.254 177.665 176.600 -0.316 0.000 1.049 204 K CA 2.342 58.443 56.287 -0.311 0.000 0.927 204 K CB -0.324 31.870 32.500 -0.511 0.000 0.713 204 K HN 0.673 nan 8.250 nan 0.000 0.443 205 E N -0.234 119.876 120.200 -0.150 0.000 2.077 205 E HA -0.193 4.195 4.350 0.064 0.000 0.193 205 E C 1.748 178.369 176.600 0.036 0.000 0.989 205 E CA 1.289 57.631 56.400 -0.096 0.000 0.800 205 E CB -0.479 29.198 29.700 -0.039 0.000 0.746 205 E HN 0.399 nan 8.360 nan 0.000 0.452 206 Y N 1.727 122.015 120.300 -0.020 0.000 2.163 206 Y HA -0.177 4.410 4.550 0.063 0.000 0.288 206 Y C 1.590 177.566 175.900 0.126 0.000 1.136 206 Y CA 1.554 59.685 58.100 0.051 0.000 1.147 206 Y CB -0.314 38.169 38.460 0.038 0.000 0.987 206 Y HN -0.027 nan 8.280 nan 0.000 0.509 207 D N 0.226 120.676 120.400 0.083 0.000 2.116 207 D HA -0.231 4.447 4.640 0.064 0.000 0.193 207 D C 2.342 178.698 176.300 0.093 0.000 0.998 207 D CA 2.110 56.169 54.000 0.098 0.000 0.836 207 D CB -0.473 40.519 40.800 0.320 0.000 0.951 207 D HN 0.436 nan 8.370 nan 0.000 0.449 208 I N 0.820 121.418 120.570 0.046 0.000 2.163 208 I HA -0.246 3.962 4.170 0.064 0.000 0.243 208 I C 2.484 178.646 176.117 0.076 0.000 1.085 208 I CA 1.179 62.520 61.300 0.068 0.000 1.347 208 I CB -0.293 37.586 38.000 -0.203 0.000 1.044 208 I HN 0.049 nan 8.210 nan 0.000 0.408 209 E N 1.326 121.545 120.200 0.031 0.000 2.085 209 E HA -0.280 4.108 4.350 0.064 0.000 0.194 209 E C 2.272 178.918 176.600 0.078 0.000 0.994 209 E CA 1.510 57.949 56.400 0.064 0.000 0.801 209 E CB -0.051 29.731 29.700 0.136 0.000 0.743 209 E HN 0.500 nan 8.360 nan 0.000 0.453 210 A N 1.019 123.867 122.820 0.046 0.000 1.902 210 A HA -0.149 4.210 4.320 0.064 0.000 0.217 210 A C 2.231 179.937 177.584 0.204 0.000 1.181 210 A CA 1.152 53.305 52.037 0.194 0.000 0.623 210 A CB -0.650 18.407 19.000 0.094 0.000 0.818 210 A HN 0.318 nan 8.150 nan 0.000 0.443 211 L N -0.726 120.575 121.223 0.129 0.000 2.046 211 L HA -0.199 4.179 4.340 0.064 0.000 0.208 211 L C 2.604 179.548 176.870 0.123 0.000 1.077 211 L CA 1.640 56.529 54.840 0.082 0.000 0.747 211 L CB -0.372 41.745 42.059 0.096 0.000 0.896 211 L HN 0.362 nan 8.230 nan 0.000 0.432 212 K N -0.371 120.134 120.400 0.176 0.000 2.097 212 K HA -0.200 4.158 4.320 0.064 0.000 0.206 212 K C 2.029 178.647 176.600 0.030 0.000 1.049 212 K CA 1.082 57.435 56.287 0.111 0.000 0.933 212 K CB -0.238 32.294 32.500 0.053 0.000 0.717 212 K HN 0.094 nan 8.250 nan 0.000 0.442 213 L N 1.585 122.816 121.223 0.013 0.000 2.046 213 L HA -0.144 4.235 4.340 0.064 0.000 0.208 213 L C 1.945 178.814 176.870 -0.003 0.000 1.077 213 L CA 1.436 56.255 54.840 -0.035 0.000 0.747 213 L CB -0.363 41.607 42.059 -0.148 0.000 0.896 213 L HN 0.116 nan 8.230 nan 0.000 0.432 214 L N -0.442 120.787 121.223 0.008 0.000 2.042 214 L HA -0.288 4.090 4.340 0.064 0.000 0.210 214 L C 2.678 179.559 176.870 0.018 0.000 1.076 214 L CA 1.939 56.761 54.840 -0.030 0.000 0.749 214 L CB -0.623 41.289 42.059 -0.246 0.000 0.893 214 L HN 0.343 nan 8.230 nan 0.000 0.432 215 K N 0.016 120.405 120.400 -0.019 0.000 2.025 215 K HA -0.172 4.186 4.320 0.064 0.000 0.207 215 K C 2.280 178.854 176.600 -0.043 0.000 1.049 215 K CA 1.776 58.048 56.287 -0.025 0.000 0.933 215 K CB 0.001 32.496 32.500 -0.008 0.000 0.714 215 K HN 0.368 nan 8.250 nan 0.000 0.438 216 S N 0.594 116.259 115.700 -0.058 0.000 2.406 216 S HA -0.086 4.422 4.470 0.064 0.000 0.228 216 S C 2.015 176.525 174.600 -0.152 0.000 1.020 216 S CA 0.966 59.114 58.200 -0.087 0.000 0.965 216 S CB -0.444 62.711 63.200 -0.076 0.000 0.798 216 S HN 0.305 nan 8.310 nan 0.000 0.488 217 I N -0.487 119.932 120.570 -0.252 0.000 2.277 217 I HA -0.048 4.160 4.170 0.064 0.000 0.243 217 I C 1.687 177.451 176.117 -0.588 0.000 1.094 217 I CA 1.187 62.180 61.300 -0.511 0.000 1.393 217 I CB -0.259 37.213 38.000 -0.880 0.000 1.078 217 I HN 0.230 nan 8.210 nan 0.000 0.417 218 Y N 0.713 120.988 120.300 -0.042 0.000 2.458 218 Y HA 0.205 4.794 4.550 0.064 0.000 0.256 218 Y C 0.219 176.093 175.900 -0.042 0.000 1.159 218 Y CA -0.818 57.256 58.100 -0.043 0.000 1.261 218 Y CB 0.120 38.540 38.460 -0.066 0.000 1.119 218 Y HN -0.079 nan 8.280 nan 0.000 0.524 219 K N 0.439 120.849 120.400 0.017 0.000 3.939 219 K HA -0.119 4.240 4.320 0.064 0.000 0.281 219 K C -0.575 176.032 176.600 0.011 0.000 0.981 219 K CA 0.761 57.049 56.287 0.001 0.000 0.833 219 K CB -2.259 30.240 32.500 -0.002 0.000 1.501 219 K HN 0.305 nan 8.250 nan 0.000 0.445 220 V N -2.359 117.550 119.914 -0.008 0.000 3.155 220 V HA 0.667 4.825 4.120 0.064 0.000 0.313 220 V C 0.109 176.152 176.094 -0.085 0.000 1.162 220 V CA -1.304 60.978 62.300 -0.030 0.000 1.048 220 V CB 2.509 34.313 31.823 -0.031 0.000 1.092 220 V HN 0.334 nan 8.190 nan 0.000 0.447 221 N N 0.298 118.921 118.700 -0.129 0.000 2.321 221 N HA 0.778 5.557 4.740 0.064 0.000 0.299 221 N C -1.251 174.010 175.510 -0.414 0.000 1.048 221 N CA -0.532 52.356 53.050 -0.270 0.000 0.836 221 N CB 2.082 40.454 38.487 -0.192 0.000 1.269 221 N HN 0.723 nan 8.380 nan 0.000 0.486 222 I N 2.558 122.796 120.570 -0.553 0.000 2.410 222 I HA 0.342 4.551 4.170 0.064 0.000 0.286 222 I C -1.133 174.591 176.117 -0.655 0.000 1.009 222 I CA -0.678 60.300 61.300 -0.537 0.000 1.111 222 I CB 0.666 38.392 38.000 -0.457 0.000 1.262 222 I HN 0.394 nan 8.210 nan 0.000 0.443 223 Y N 3.839 123.959 120.300 -0.301 0.000 2.528 223 Y HA 0.755 5.343 4.550 0.064 0.000 0.335 223 Y C 0.537 176.376 175.900 -0.101 0.000 1.093 223 Y CA -0.803 57.200 58.100 -0.162 0.000 1.134 223 Y CB 1.685 40.005 38.460 -0.234 0.000 1.253 223 Y HN 0.572 nan 8.280 nan 0.000 0.478 224 A N 1.378 124.312 122.820 0.189 0.000 2.279 224 A HA 0.652 5.011 4.320 0.064 0.000 0.303 224 A C -0.025 177.615 177.584 0.093 0.000 1.108 224 A CA -0.420 51.680 52.037 0.104 0.000 0.830 224 A CB 0.460 19.530 19.000 0.116 0.000 1.106 224 A HN 0.943 nan 8.150 nan 0.000 0.493 225 L N -0.304 120.921 121.223 0.003 0.000 2.878 225 L HA 0.144 4.523 4.340 0.064 0.000 0.253 225 L C -0.427 176.374 176.870 -0.115 0.000 1.135 225 L CA 0.083 54.885 54.840 -0.064 0.000 0.943 225 L CB 0.626 42.601 42.059 -0.139 0.000 1.307 225 L HN 0.615 nan 8.230 nan 0.000 0.545 226 C N 0.877 120.119 119.300 -0.096 0.000 2.239 226 C HA 0.233 4.731 4.460 0.064 0.000 0.323 226 C C 1.202 176.155 174.990 -0.062 0.000 1.205 226 C CA -1.081 57.870 59.018 -0.110 0.000 1.584 226 C CB 0.453 28.114 27.740 -0.132 0.000 2.201 226 C HN 0.335 nan 8.230 nan 0.000 0.475 227 D N 0.851 121.216 120.400 -0.058 0.000 2.123 227 D HA -0.116 4.563 4.640 0.064 0.000 0.196 227 D C 1.148 177.433 176.300 -0.025 0.000 0.992 227 D CA 1.595 55.576 54.000 -0.032 0.000 0.833 227 D CB 0.017 40.800 40.800 -0.030 0.000 0.954 227 D HN 0.602 nan 8.370 nan 0.000 0.455 228 D N -0.242 120.136 120.400 -0.036 0.000 2.358 228 D HA 0.050 4.729 4.640 0.064 0.000 0.224 228 D C 0.018 176.301 176.300 -0.029 0.000 1.123 228 D CA 0.105 54.088 54.000 -0.029 0.000 0.833 228 D CB 0.149 40.929 40.800 -0.033 0.000 0.946 228 D HN 0.139 nan 8.370 nan 0.000 0.505 229 S N -0.140 115.544 115.700 -0.028 0.000 2.565 229 S HA 0.248 4.756 4.470 0.064 0.000 0.290 229 S C 1.456 176.076 174.600 0.034 0.000 1.150 229 S CA -0.748 57.438 58.200 -0.023 0.000 1.058 229 S CB 1.842 65.008 63.200 -0.057 0.000 1.032 229 S HN -0.199 nan 8.310 nan 0.000 0.510 230 I N 1.482 122.097 120.570 0.075 0.000 2.185 230 I HA -0.177 4.032 4.170 0.064 0.000 0.246 230 I C 2.272 178.575 176.117 0.310 0.000 1.088 230 I CA 1.234 62.649 61.300 0.191 0.000 1.347 230 I CB -1.402 36.779 38.000 0.301 0.000 1.041 230 I HN 0.771 nan 8.210 nan 0.000 0.415 231 L N 1.249 122.638 121.223 0.276 0.000 2.129 231 L HA -0.171 4.208 4.340 0.064 0.000 0.212 231 L C 2.439 179.509 176.870 0.333 0.000 1.087 231 L CA 2.088 57.159 54.840 0.385 0.000 0.757 231 L CB -0.591 41.551 42.059 0.138 0.000 0.896 231 L HN 0.217 nan 8.230 nan 0.000 0.434 232 A N -1.061 121.860 122.820 0.168 0.000 2.119 232 A HA -0.110 4.249 4.320 0.064 0.000 0.217 232 A C 1.817 179.424 177.584 0.038 0.000 1.153 232 A CA 1.209 53.312 52.037 0.109 0.000 0.692 232 A CB -0.638 18.395 19.000 0.054 0.000 0.799 232 A HN 0.573 nan 8.150 nan 0.000 0.458 233 N N -0.399 118.288 118.700 -0.022 0.000 2.515 233 N HA -0.046 4.732 4.740 0.064 0.000 0.185 233 N C 0.928 176.152 175.510 -0.476 0.000 1.109 233 N CA 0.902 53.809 53.050 -0.239 0.000 0.903 233 N CB -0.167 38.124 38.487 -0.327 0.000 0.969 233 N HN 0.667 nan 8.380 nan 0.000 0.450 234 H N -2.085 116.950 119.070 -0.060 0.000 3.091 234 H HA 0.239 4.833 4.556 0.064 0.000 0.249 234 H C -0.311 174.600 175.328 -0.694 0.000 0.985 234 H CA 0.092 55.949 56.048 -0.318 0.000 1.177 234 H CB 0.730 30.326 29.762 -0.277 0.000 1.456 234 H HN 0.011 nan 8.280 nan 0.000 0.467 235 F N 2.346 122.364 119.950 0.113 0.000 2.532 235 F HA 0.392 4.958 4.527 0.064 0.000 0.321 235 F C -2.125 173.691 175.800 0.025 0.000 1.089 235 F CA -2.709 55.307 58.000 0.027 0.000 0.926 235 F CB 1.618 40.618 39.000 0.000 0.000 1.168 235 F HN -0.188 nan 8.300 nan 0.000 0.459 236 P HA 0.086 nan 4.420 nan 0.000 0.267 236 P C -0.485 176.968 177.300 0.254 0.000 1.205 236 P CA 0.026 63.230 63.100 0.174 0.000 0.765 236 P CB 0.678 32.499 31.700 0.202 0.000 0.828 237 L N 1.803 123.126 121.223 0.166 0.000 2.525 237 L HA -0.001 4.377 4.340 0.064 0.000 0.278 237 L C 1.507 178.466 176.870 0.148 0.000 1.218 237 L CA 0.300 55.223 54.840 0.139 0.000 0.878 237 L CB -0.242 41.855 42.059 0.063 0.000 1.127 237 L HN 0.460 nan 8.230 nan 0.000 0.492 238 S N 2.892 118.655 115.700 0.105 0.000 2.568 238 S HA 0.211 4.720 4.470 0.064 0.000 0.282 238 S C 0.188 174.745 174.600 -0.073 0.000 1.338 238 S CA -0.618 57.526 58.200 -0.094 0.000 1.045 238 S CB 0.199 63.430 63.200 0.052 0.000 0.873 238 S HN 0.327 nan 8.310 nan 0.000 0.516 239 I N 4.112 124.606 120.570 -0.126 0.000 2.648 239 I HA -0.017 4.191 4.170 0.064 0.000 0.284 239 I C 0.892 176.982 176.117 -0.045 0.000 1.153 239 I CA -0.147 61.115 61.300 -0.063 0.000 1.426 239 I CB 0.278 38.242 38.000 -0.060 0.000 1.381 239 I HN 0.593 nan 8.210 nan 0.000 0.571 240 N N 7.764 126.450 118.700 -0.024 0.000 2.406 240 N HA -0.004 4.774 4.740 0.064 0.000 0.274 240 N C 0.359 175.864 175.510 -0.010 0.000 1.249 240 N CA 0.068 53.110 53.050 -0.014 0.000 0.951 240 N CB 0.298 38.783 38.487 -0.004 0.000 1.241 240 N HN 0.572 nan 8.380 nan 0.000 0.485 241 I N -0.082 120.481 120.570 -0.011 0.000 3.855 241 I HA 0.317 4.525 4.170 0.064 0.000 0.327 241 I C 0.374 176.498 176.117 0.012 0.000 1.359 241 I CA -0.359 60.940 61.300 -0.003 0.000 1.142 241 I CB -0.508 37.486 38.000 -0.010 0.000 1.041 241 I HN 0.332 nan 8.210 nan 0.000 0.403 242 N N 2.159 120.871 118.700 0.019 0.000 2.754 242 N HA -0.250 4.528 4.740 0.064 0.000 0.248 242 N C -0.374 175.164 175.510 0.047 0.000 1.093 242 N CA 0.550 53.620 53.050 0.032 0.000 0.699 242 N CB -1.586 36.917 38.487 0.026 0.000 1.016 242 N HN 0.710 nan 8.380 nan 0.000 0.552 243 N N 0.563 119.297 118.700 0.057 0.000 2.503 243 N HA 0.212 4.991 4.740 0.064 0.000 0.267 243 N C -0.134 175.449 175.510 0.121 0.000 1.214 243 N CA -0.006 53.095 53.050 0.085 0.000 0.959 243 N CB 0.496 39.038 38.487 0.092 0.000 1.142 243 N HN 0.558 nan 8.380 nan 0.000 0.455 244 N N 0.224 119.002 118.700 0.130 0.000 2.402 244 N HA 0.574 5.353 4.740 0.064 0.000 0.294 244 N C -1.534 174.104 175.510 0.213 0.000 1.203 244 N CA -0.599 52.536 53.050 0.142 0.000 0.838 244 N CB 1.245 39.776 38.487 0.073 0.000 1.306 244 N HN 0.383 nan 8.380 nan 0.000 0.510 245 F N -0.686 119.229 119.950 -0.058 0.000 2.596 245 F HA 0.480 5.046 4.527 0.064 0.000 0.311 245 F C -1.158 174.519 175.800 -0.205 0.000 1.116 245 F CA -0.470 57.427 58.000 -0.172 0.000 0.957 245 F CB 2.228 40.947 39.000 -0.468 0.000 1.250 245 F HN 0.478 nan 8.300 nan 0.000 0.444 246 T N 6.832 120.931 114.554 -0.759 0.000 2.762 246 T HA 0.341 4.730 4.350 0.064 0.000 0.303 246 T C -0.749 173.543 174.700 -0.679 0.000 0.977 246 T CA -0.248 61.531 62.100 -0.535 0.000 0.961 246 T CB 0.421 69.067 68.868 -0.370 0.000 0.944 246 T HN 0.462 nan 8.240 nan 0.000 0.481 247 L N 4.288 125.352 121.223 -0.265 0.000 2.283 247 L HA 0.391 4.770 4.340 0.064 0.000 0.287 247 L C 0.267 177.105 176.870 -0.053 0.000 1.073 247 L CA -0.059 54.751 54.840 -0.050 0.000 0.822 247 L CB 0.253 42.368 42.059 0.093 0.000 1.186 247 L HN 0.573 nan 8.230 nan 0.000 0.436 248 E N 3.437 123.627 120.200 -0.016 0.000 2.191 248 E HA 0.262 4.650 4.350 0.064 0.000 0.278 248 E C -0.581 176.058 176.600 0.064 0.000 0.972 248 E CA -0.770 55.651 56.400 0.036 0.000 0.804 248 E CB 0.911 30.649 29.700 0.063 0.000 1.110 248 E HN 0.697 nan 8.360 nan 0.000 0.394 249 N N 2.304 121.017 118.700 0.020 0.000 2.467 249 N HA 0.083 4.861 4.740 0.064 0.000 0.262 249 N C -0.819 174.669 175.510 -0.037 0.000 1.234 249 N CA -0.092 52.934 53.050 -0.041 0.000 0.952 249 N CB 0.672 39.139 38.487 -0.033 0.000 1.158 249 N HN 0.273 nan 8.380 nan 0.000 0.463 250 K N 1.231 121.524 120.400 -0.178 0.000 2.249 250 K HA 0.039 4.398 4.320 0.064 0.000 0.280 250 K C 0.112 176.687 176.600 -0.042 0.000 1.033 250 K CA -0.301 55.869 56.287 -0.194 0.000 0.946 250 K CB 0.588 32.903 32.500 -0.309 0.000 1.005 250 K HN 0.626 nan 8.250 nan 0.000 0.469 251 H N 2.851 121.905 119.070 -0.027 0.000 2.983 251 H HA -0.095 4.499 4.556 0.064 0.000 0.361 251 H C 0.813 176.118 175.328 -0.039 0.000 1.145 251 H CA 0.886 56.921 56.048 -0.021 0.000 1.404 251 H CB 0.823 30.582 29.762 -0.005 0.000 1.356 251 H HN 0.616 nan 8.280 nan 0.000 0.612 252 N N 2.376 120.447 118.700 -1.049 0.000 2.188 252 N HA -0.156 4.623 4.740 0.064 0.000 0.184 252 N C 0.006 175.336 175.510 -0.301 0.000 1.018 252 N CA 0.775 53.498 53.050 -0.545 0.000 0.858 252 N CB 0.117 38.316 38.487 -0.480 0.000 0.989 252 N HN 0.548 nan 8.380 nan 0.000 0.426 253 N N 0.062 118.633 118.700 -0.215 0.000 2.378 253 N HA 0.111 4.889 4.740 0.064 0.000 0.243 253 N C -0.842 174.716 175.510 0.081 0.000 1.137 253 N CA -0.091 52.974 53.050 0.024 0.000 0.862 253 N CB 0.581 39.143 38.487 0.124 0.000 1.116 253 N HN -0.056 nan 8.380 nan 0.000 0.499 254 S N 0.572 116.298 115.700 0.044 0.000 2.558 254 S HA 0.110 4.619 4.470 0.064 0.000 0.288 254 S C 0.699 175.292 174.600 -0.012 0.000 1.318 254 S CA -0.336 57.881 58.200 0.028 0.000 1.056 254 S CB 0.403 63.593 63.200 -0.017 0.000 0.853 254 S HN 0.256 nan 8.310 nan 0.000 0.505 255 I N 3.770 124.337 120.570 -0.005 0.000 2.742 255 I HA -0.072 4.136 4.170 0.064 0.000 0.287 255 I C 1.076 177.188 176.117 -0.009 0.000 1.186 255 I CA 0.162 61.439 61.300 -0.037 0.000 1.417 255 I CB 0.106 38.053 38.000 -0.089 0.000 1.377 255 I HN 0.669 nan 8.210 nan 0.000 0.556 256 N N 3.390 122.028 118.700 -0.103 0.000 2.143 256 N HA 0.151 4.930 4.740 0.064 0.000 0.229 256 N C -0.568 174.554 175.510 -0.647 0.000 1.294 256 N CA -0.283 52.605 53.050 -0.271 0.000 0.883 256 N CB 0.469 38.779 38.487 -0.294 0.000 1.148 256 N HN 0.475 nan 8.380 nan 0.000 0.511 257 D N 0.216 120.420 120.400 -0.328 0.000 2.596 257 D HA 0.327 5.005 4.640 0.064 0.000 0.234 257 D C -0.854 175.555 176.300 0.182 0.000 1.181 257 D CA -0.693 53.114 54.000 -0.322 0.000 0.856 257 D CB 2.634 43.277 40.800 -0.261 0.000 1.498 257 D HN 0.058 nan 8.370 nan 0.000 0.446 258 I N 2.453 123.246 120.570 0.373 0.000 2.683 258 I HA 0.072 4.280 4.170 0.064 0.000 0.286 258 I C -0.081 176.080 176.117 0.073 0.000 1.175 258 I CA -0.198 61.255 61.300 0.256 0.000 1.429 258 I CB 0.206 38.341 38.000 0.225 0.000 1.371 258 I HN 0.286 nan 8.210 nan 0.000 0.569 259 L N 7.319 128.528 121.223 -0.022 0.000 2.439 259 L HA 0.143 4.521 4.340 0.064 0.000 0.269 259 L C -0.151 176.782 176.870 0.105 0.000 1.179 259 L CA -0.632 54.218 54.840 0.017 0.000 0.828 259 L CB 0.580 42.597 42.059 -0.069 0.000 1.106 259 L HN 0.479 nan 8.230 nan 0.000 0.467 260 L N 1.655 122.938 121.223 0.100 0.000 2.399 260 L HA 0.440 4.818 4.340 0.064 0.000 0.265 260 L C 0.545 177.447 176.870 0.054 0.000 1.089 260 L CA -0.037 54.847 54.840 0.073 0.000 0.802 260 L CB 1.645 43.731 42.059 0.044 0.000 1.180 260 L HN 0.700 nan 8.230 nan 0.000 0.454 261 T N -2.530 112.019 114.554 -0.009 0.000 2.895 261 T HA 0.513 4.901 4.350 0.064 0.000 0.283 261 T C -0.394 174.269 174.700 -0.062 0.000 1.014 261 T CA -1.007 61.029 62.100 -0.105 0.000 1.037 261 T CB 1.240 70.040 68.868 -0.114 0.000 1.006 261 T HN 0.311 nan 8.240 nan 0.000 0.468 262 D N 1.563 121.914 120.400 -0.081 0.000 2.372 262 D HA 0.072 4.751 4.640 0.064 0.000 0.243 262 D C 0.520 176.808 176.300 -0.019 0.000 1.121 262 D CA -0.210 53.768 54.000 -0.038 0.000 0.898 262 D CB 0.527 41.304 40.800 -0.038 0.000 1.202 262 D HN 0.675 nan 8.370 nan 0.000 0.428 263 N N 1.616 120.316 118.700 0.000 0.000 3.127 263 N HA -0.039 4.739 4.740 0.064 0.000 0.317 263 N C -0.119 175.406 175.510 0.026 0.000 1.242 263 N CA -0.212 52.848 53.050 0.017 0.000 1.203 263 N CB 0.038 38.536 38.487 0.018 0.000 1.462 263 N HN 0.370 nan 8.380 nan 0.000 0.546 264 T N -1.480 113.089 114.554 0.025 0.000 2.726 264 T HA 0.180 4.568 4.350 0.064 0.000 0.294 264 T C -1.575 173.165 174.700 0.067 0.000 1.013 264 T CA -1.237 60.883 62.100 0.034 0.000 0.996 264 T CB 0.907 69.788 68.868 0.023 0.000 1.016 264 T HN 0.043 nan 8.240 nan 0.000 0.529 265 P HA 0.032 nan 4.420 nan 0.000 0.216 265 P C 1.754 179.152 177.300 0.162 0.000 1.150 265 P CA 1.277 64.436 63.100 0.099 0.000 0.837 265 P CB -0.422 31.316 31.700 0.062 0.000 0.786 266 G N -0.592 108.291 108.800 0.138 0.000 2.394 266 G HA2 -0.178 3.820 3.960 0.064 0.000 0.214 266 G HA3 -0.178 3.820 3.960 0.064 0.000 0.214 266 G C 1.635 176.728 174.900 0.323 0.000 1.176 266 G CA 0.461 45.698 45.100 0.228 0.000 0.786 266 G HN 0.128 nan 8.290 nan 0.000 0.533 267 V N 2.058 122.083 119.914 0.185 0.000 2.343 267 V HA -0.213 3.946 4.120 0.064 0.000 0.247 267 V C 3.303 179.511 176.094 0.192 0.000 1.051 267 V CA 2.419 64.803 62.300 0.140 0.000 1.036 267 V CB -0.504 31.345 31.823 0.044 0.000 0.654 267 V HN 0.585 nan 8.190 nan 0.000 0.451 268 S N 0.082 115.882 115.700 0.167 0.000 2.368 268 S HA -0.253 4.255 4.470 0.064 0.000 0.225 268 S C 1.936 176.637 174.600 0.169 0.000 1.030 268 S CA 1.653 59.937 58.200 0.139 0.000 0.999 268 S CB -0.874 62.385 63.200 0.098 0.000 0.844 268 S HN 0.515 nan 8.310 nan 0.000 0.459 269 F N 1.802 121.823 119.950 0.118 0.000 2.069 269 F HA -0.152 4.412 4.527 0.061 0.000 0.298 269 F C 2.320 178.192 175.800 0.120 0.000 1.113 269 F CA 1.628 59.704 58.000 0.127 0.000 1.214 269 F CB -0.822 38.287 39.000 0.180 0.000 0.978 269 F HN 0.226 nan 8.300 nan 0.000 0.474 270 Y N 0.977 121.439 120.300 0.271 0.000 2.128 270 Y HA -0.249 4.339 4.550 0.063 0.000 0.284 270 Y C 2.414 178.281 175.900 -0.055 0.000 1.154 270 Y CA 2.256 60.356 58.100 0.001 0.000 1.149 270 Y CB -0.335 38.001 38.460 -0.207 0.000 0.976 270 Y HN 0.019 nan 8.280 nan 0.000 0.505 271 K N -0.171 120.365 120.400 0.227 0.000 2.155 271 K HA -0.116 4.242 4.320 0.064 0.000 0.203 271 K C 1.748 178.336 176.600 -0.019 0.000 1.052 271 K CA 1.089 57.453 56.287 0.128 0.000 0.948 271 K CB -0.125 32.442 32.500 0.112 0.000 0.728 271 K HN 0.426 nan 8.250 nan 0.000 0.448 272 N N 0.940 119.597 118.700 -0.071 0.000 2.270 272 N HA -0.126 4.652 4.740 0.064 0.000 0.181 272 N C 1.726 177.125 175.510 -0.183 0.000 1.016 272 N CA 0.953 53.929 53.050 -0.123 0.000 0.870 272 N CB 0.117 38.532 38.487 -0.120 0.000 0.979 272 N HN 0.320 nan 8.380 nan 0.000 0.431 273 Q N 0.590 120.219 119.800 -0.284 0.000 2.046 273 Q HA -0.086 4.293 4.340 0.064 0.000 0.200 273 Q C 2.135 178.028 176.000 -0.178 0.000 0.975 273 Q CA 0.813 56.454 55.803 -0.270 0.000 0.836 273 Q CB -0.158 28.370 28.738 -0.351 0.000 0.896 273 Q HN 0.194 nan 8.270 nan 0.000 0.428 274 L N 1.395 122.502 121.223 -0.195 0.000 2.046 274 L HA -0.200 4.178 4.340 0.064 0.000 0.208 274 L C 2.213 179.051 176.870 -0.053 0.000 1.077 274 L CA 1.762 56.536 54.840 -0.109 0.000 0.747 274 L CB -0.289 41.729 42.059 -0.068 0.000 0.896 274 L HN 0.048 nan 8.230 nan 0.000 0.432 275 K N -1.053 119.312 120.400 -0.058 0.000 2.001 275 K HA -0.230 4.128 4.320 0.064 0.000 0.214 275 K C 2.065 178.638 176.600 -0.045 0.000 1.050 275 K CA 1.605 57.862 56.287 -0.049 0.000 0.934 275 K CB -0.460 32.008 32.500 -0.054 0.000 0.718 275 K HN 0.454 nan 8.250 nan 0.000 0.443 276 A N 2.238 125.022 122.820 -0.060 0.000 1.892 276 A HA -0.240 4.118 4.320 0.064 0.000 0.218 276 A C 1.552 179.117 177.584 -0.031 0.000 1.188 276 A CA 2.491 54.498 52.037 -0.050 0.000 0.631 276 A CB -0.643 18.317 19.000 -0.068 0.000 0.822 276 A HN 0.597 nan 8.150 nan 0.000 0.447 277 D N -1.840 118.543 120.400 -0.028 0.000 2.360 277 D HA 0.010 4.688 4.640 0.064 0.000 0.210 277 D C 1.123 177.425 176.300 0.005 0.000 1.047 277 D CA 0.410 54.406 54.000 -0.007 0.000 0.854 277 D CB -0.333 40.469 40.800 0.004 0.000 0.936 277 D HN 0.286 nan 8.370 nan 0.000 0.514 278 N N 0.791 119.492 118.700 0.002 0.000 2.331 278 N HA -0.090 4.688 4.740 0.064 0.000 0.180 278 N C 1.413 176.934 175.510 0.019 0.000 1.019 278 N CA 0.692 53.754 53.050 0.019 0.000 0.881 278 N CB -0.078 38.428 38.487 0.031 0.000 0.972 278 N HN 0.256 nan 8.380 nan 0.000 0.435 279 K N 0.781 121.184 120.400 0.005 0.000 2.057 279 K HA 0.017 4.375 4.320 0.064 0.000 0.206 279 K C 1.803 178.406 176.600 0.005 0.000 1.050 279 K CA 0.766 57.054 56.287 0.003 0.000 0.935 279 K CB -0.055 32.441 32.500 -0.008 0.000 0.715 279 K HN 0.076 nan 8.250 nan 0.000 0.439 280 I N 1.266 121.839 120.570 0.004 0.000 2.142 280 I HA -0.266 3.942 4.170 0.064 0.000 0.240 280 I C 1.531 177.657 176.117 0.015 0.000 1.078 280 I CA 0.941 62.245 61.300 0.007 0.000 1.343 280 I CB -0.219 37.786 38.000 0.007 0.000 1.046 280 I HN 0.197 nan 8.210 nan 0.000 0.405 281 M N 0.000 119.616 119.600 0.027 0.000 2.572 281 M HA 0.000 4.518 4.480 0.064 0.000 0.227 281 M CA 0.000 55.325 55.300 0.042 0.000 0.988 281 M CB 0.000 32.633 32.600 0.055 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411