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 1y13_1_B DATA FIRST_RESID 11 DATA SEQUENCE NSSAEVSVES PSFSFNCAHF IAYNGFRETL HGHNYNVSLK VRGYVRDDGY DATA SEQUENCE VIDFSILKEK VKKVCNKLDH HFILPIYSDV LKFENVKNNI KIICEDNSEY DATA SEQUENCE SFPERDCIKL PIKHSSTEEI GQYILNQLIE EXDVSLLKSR HIHYIEISVS DATA SEQUENCE ESPTQKAIVH KYI 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.546 175.510 0.061 0.000 1.280 11 N CA 0.000 53.076 53.050 0.043 0.000 0.885 11 N CB 0.000 38.508 38.487 0.034 0.000 1.341 12 S N -0.306 115.458 115.700 0.106 0.000 2.539 12 S HA 0.080 4.550 4.470 0.000 0.000 0.221 12 S C 0.697 175.388 174.600 0.153 0.000 0.987 12 S CA 0.078 58.366 58.200 0.146 0.000 0.929 12 S CB -0.189 63.115 63.200 0.173 0.000 0.832 12 S HN 0.583 nan 8.310 nan 0.000 0.492 13 S N 1.448 117.163 115.700 0.026 0.000 2.572 13 S HA 0.681 5.151 4.470 0.000 0.000 0.279 13 S C -0.032 174.481 174.600 -0.145 0.000 1.341 13 S CA -0.088 57.925 58.200 -0.311 0.000 1.043 13 S CB 0.901 63.911 63.200 -0.317 0.000 0.887 13 S HN 1.019 nan 8.310 nan 0.000 0.516 14 A N 2.246 124.963 122.820 -0.173 0.000 2.515 14 A HA 0.752 5.072 4.320 0.000 0.000 0.296 14 A C -0.845 176.692 177.584 -0.077 0.000 1.094 14 A CA -0.975 51.019 52.037 -0.072 0.000 0.718 14 A CB 1.337 20.328 19.000 -0.015 0.000 1.307 14 A HN 0.892 nan 8.150 nan 0.000 0.408 15 E N -0.067 120.116 120.200 -0.029 0.000 2.212 15 E HA 0.566 4.917 4.350 0.000 0.000 0.268 15 E C -0.936 175.686 176.600 0.036 0.000 0.902 15 E CA -0.965 55.430 56.400 -0.009 0.000 0.779 15 E CB 2.504 32.207 29.700 0.005 0.000 1.172 15 E HN 0.706 nan 8.360 nan 0.000 0.409 16 V N -0.718 119.227 119.914 0.052 0.000 2.680 16 V HA 0.834 4.954 4.120 0.000 0.000 0.309 16 V C -0.455 175.727 176.094 0.147 0.000 1.052 16 V CA -0.680 61.710 62.300 0.150 0.000 0.908 16 V CB 1.589 33.494 31.823 0.136 0.000 1.001 16 V HN 0.735 nan 8.190 nan 0.000 0.431 17 S N 2.554 118.361 115.700 0.177 0.000 2.549 17 S HA 0.920 5.390 4.470 0.000 0.000 0.280 17 S C -0.587 174.059 174.600 0.076 0.000 1.109 17 S CA -0.368 57.895 58.200 0.104 0.000 0.905 17 S CB 1.565 64.802 63.200 0.062 0.000 1.081 17 S HN 2.152 nan 8.310 nan 0.000 0.477 18 V N -0.945 119.023 119.914 0.091 0.000 2.680 18 V HA 0.971 5.091 4.120 0.000 0.000 0.309 18 V C -0.895 175.362 176.094 0.270 0.000 1.052 18 V CA -0.763 61.623 62.300 0.144 0.000 0.908 18 V CB 1.089 33.036 31.823 0.206 0.000 1.001 18 V HN 1.228 nan 8.190 nan 0.000 0.431 19 E N 2.282 122.619 120.200 0.227 0.000 2.352 19 E HA 0.765 5.115 4.350 0.000 0.000 0.280 19 E C -1.234 175.227 176.600 -0.232 0.000 0.930 19 E CA -0.720 55.759 56.400 0.133 0.000 0.765 19 E CB 2.182 31.906 29.700 0.039 0.000 1.219 19 E HN 1.012 nan 8.360 nan 0.000 0.434 20 S N 2.223 117.633 115.700 -0.484 0.000 2.560 20 S HA 0.341 4.811 4.470 0.000 0.000 0.283 20 S C -2.334 172.010 174.600 -0.426 0.000 1.141 20 S CA -1.072 56.721 58.200 -0.678 0.000 0.902 20 S CB 1.555 63.947 63.200 -1.346 0.000 1.104 20 S HN 0.489 nan 8.310 nan 0.000 0.454 21 P HA -0.076 nan 4.420 nan 0.000 0.222 21 P C 1.306 178.532 177.300 -0.125 0.000 1.142 21 P CA 1.105 64.119 63.100 -0.143 0.000 0.788 21 P CB 0.035 31.668 31.700 -0.112 0.000 0.767 22 S N -1.078 114.484 115.700 -0.229 0.000 2.436 22 S HA -0.041 4.429 4.470 0.000 0.000 0.228 22 S C 0.798 175.453 174.600 0.091 0.000 1.014 22 S CA 0.045 58.179 58.200 -0.110 0.000 0.950 22 S CB -0.767 62.336 63.200 -0.162 0.000 0.784 22 S HN -0.119 nan 8.310 nan 0.000 0.504 23 F N 3.051 123.021 119.950 0.033 0.000 2.659 23 F HA 0.511 5.038 4.527 0.000 0.000 0.360 23 F C 0.438 176.294 175.800 0.092 0.000 1.218 23 F CA -0.988 57.049 58.000 0.062 0.000 1.317 23 F CB -1.104 37.924 39.000 0.046 0.000 1.697 23 F HN -0.035 nan 8.300 nan 0.000 0.637 24 S N 1.446 117.312 115.700 0.277 0.000 2.548 24 S HA 0.798 5.269 4.470 0.000 0.000 0.286 24 S C -0.926 173.859 174.600 0.308 0.000 1.098 24 S CA -0.644 57.666 58.200 0.183 0.000 0.930 24 S CB 2.036 65.284 63.200 0.080 0.000 1.070 24 S HN 0.222 nan 8.310 nan 0.000 0.480 25 F N -0.035 120.015 119.950 0.166 0.000 2.529 25 F HA 0.677 5.204 4.527 0.000 0.000 0.320 25 F C -0.706 175.218 175.800 0.207 0.000 1.118 25 F CA -1.175 56.923 58.000 0.162 0.000 0.915 25 F CB 0.826 39.895 39.000 0.116 0.000 1.161 25 F HN 0.228 nan 8.300 nan 0.000 0.445 26 N N 3.419 122.268 118.700 0.248 0.000 2.485 26 N HA 0.463 5.203 4.740 0.000 0.000 0.243 26 N C -1.218 174.349 175.510 0.096 0.000 0.987 26 N CA -0.142 52.966 53.050 0.097 0.000 0.940 26 N CB 1.323 39.809 38.487 -0.003 0.000 1.122 26 N HN 0.682 nan 8.380 nan 0.000 0.509 27 C N 0.615 120.029 119.300 0.191 0.000 2.889 27 C HA 0.868 5.329 4.460 0.000 0.000 0.307 27 C C 0.505 175.570 174.990 0.124 0.000 1.251 27 C CA -0.780 58.349 59.018 0.185 0.000 1.593 27 C CB 1.455 29.381 27.740 0.310 0.000 2.104 27 C HN 0.725 nan 8.230 nan 0.000 0.476 28 A N 0.778 123.650 122.820 0.088 0.000 2.282 28 A HA 0.910 5.230 4.320 0.000 0.000 0.319 28 A C -0.564 177.082 177.584 0.103 0.000 1.121 28 A CA -0.068 52.036 52.037 0.113 0.000 0.836 28 A CB 0.467 19.561 19.000 0.157 0.000 1.146 28 A HN 1.275 nan 8.150 nan 0.000 0.494 29 H N -1.803 117.215 119.070 -0.088 0.000 2.917 29 H HA 0.683 5.239 4.556 0.000 0.000 0.299 29 H C -1.292 174.061 175.328 0.041 0.000 1.418 29 H CA -0.917 54.996 56.048 -0.225 0.000 1.138 29 H CB 0.843 30.469 29.762 -0.226 0.000 1.830 29 H HN 1.167 nan 8.280 nan 0.000 0.514 30 F N -0.119 119.620 119.950 -0.353 0.000 2.628 30 F HA 0.586 5.114 4.527 0.000 0.000 0.309 30 F C -1.741 173.982 175.800 -0.128 0.000 1.108 30 F CA -1.397 56.376 58.000 -0.379 0.000 0.971 30 F CB 0.958 39.911 39.000 -0.078 0.000 1.279 30 F HN 0.512 nan 8.300 nan 0.000 0.441 31 I N 2.902 123.581 120.570 0.181 0.000 2.441 31 I HA 0.589 4.759 4.170 0.000 0.000 0.287 31 I C -0.023 176.351 176.117 0.428 0.000 1.049 31 I CA -0.370 61.152 61.300 0.369 0.000 1.381 31 I CB 1.290 39.614 38.000 0.540 0.000 1.409 31 I HN 0.902 nan 8.210 nan 0.000 0.523 32 A N 7.166 130.231 122.820 0.409 0.000 2.381 32 A HA 0.751 5.071 4.320 0.000 0.000 0.299 32 A C -1.187 176.686 177.584 0.481 0.000 1.049 32 A CA -0.416 51.828 52.037 0.344 0.000 0.715 32 A CB 0.813 20.006 19.000 0.321 0.000 1.222 32 A HN 0.684 nan 8.150 nan 0.000 0.428 33 Y N -0.058 120.491 120.300 0.415 0.000 2.818 33 Y HA 0.667 5.217 4.550 0.000 0.000 0.322 33 Y C -0.333 175.728 175.900 0.268 0.000 1.323 33 Y CA -1.865 56.448 58.100 0.354 0.000 1.090 33 Y CB 0.285 38.912 38.460 0.278 0.000 1.328 33 Y HN 0.490 nan 8.280 nan 0.000 0.482 34 N N 0.766 119.737 118.700 0.451 0.000 2.414 34 N HA 0.351 5.091 4.740 0.000 0.000 0.268 34 N C 0.834 176.467 175.510 0.205 0.000 1.286 34 N CA 1.870 55.080 53.050 0.267 0.000 0.896 34 N CB 0.378 39.005 38.487 0.233 0.000 1.093 34 N HN 1.143 nan 8.380 nan 0.000 0.480 35 G N 1.273 110.140 108.800 0.110 0.000 2.148 35 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 35 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 35 G C -0.293 174.649 174.900 0.071 0.000 0.981 35 G CA 0.033 45.183 45.100 0.084 0.000 0.670 35 G HN 0.572 nan 8.290 nan 0.000 0.528 36 F N 0.373 120.170 119.950 -0.254 0.000 2.574 36 F HA 0.777 5.304 4.527 0.000 0.000 0.313 36 F C -0.549 175.087 175.800 -0.272 0.000 1.130 36 F CA -1.315 56.457 58.000 -0.380 0.000 0.936 36 F CB 1.590 40.069 39.000 -0.868 0.000 1.219 36 F HN 0.071 nan 8.300 nan 0.000 0.445 37 R N 5.172 125.153 120.500 -0.864 0.000 2.604 37 R HA 0.336 4.676 4.340 0.000 0.000 0.281 37 R C -1.340 174.478 176.300 -0.803 0.000 1.020 37 R CA -0.394 55.357 56.100 -0.582 0.000 0.899 37 R CB 2.391 32.553 30.300 -0.229 0.000 1.205 37 R HN 0.976 nan 8.270 nan 0.000 0.450 38 E N 1.116 121.026 120.200 -0.483 0.000 2.281 38 E HA 0.428 4.778 4.350 0.000 0.000 0.257 38 E C -0.587 175.948 176.600 -0.108 0.000 0.971 38 E CA -0.838 55.393 56.400 -0.282 0.000 0.839 38 E CB 1.172 30.842 29.700 -0.049 0.000 1.238 38 E HN 0.524 nan 8.360 nan 0.000 0.412 39 T N -0.535 113.999 114.554 -0.033 0.000 2.899 39 T HA 0.221 4.571 4.350 0.000 0.000 0.295 39 T C 0.399 175.205 174.700 0.177 0.000 1.033 39 T CA -0.958 61.150 62.100 0.013 0.000 1.084 39 T CB 0.623 69.506 68.868 0.024 0.000 0.979 39 T HN 0.430 nan 8.240 nan 0.000 0.532 40 L N 4.555 125.865 121.223 0.146 0.000 2.578 40 L HA 0.200 4.540 4.340 0.000 0.000 0.279 40 L C 0.556 177.593 176.870 0.279 0.000 1.227 40 L CA 1.061 56.057 54.840 0.260 0.000 0.900 40 L CB -0.603 41.626 42.059 0.283 0.000 1.144 40 L HN 1.017 nan 8.230 nan 0.000 0.496 41 H N 2.664 121.809 119.070 0.125 0.000 3.318 41 H HA 0.880 5.436 4.556 0.000 0.000 0.291 41 H C -0.595 174.753 175.328 0.033 0.000 1.628 41 H CA -0.612 55.458 56.048 0.037 0.000 1.202 41 H CB 1.171 30.922 29.762 -0.017 0.000 1.802 41 H HN 0.653 nan 8.280 nan 0.000 0.671 42 G N -0.899 107.791 108.800 -0.184 0.000 2.600 42 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 42 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 42 G C -2.078 172.490 174.900 -0.552 0.000 1.408 42 G CA -0.632 44.309 45.100 -0.265 0.000 0.782 42 G HN 0.774 nan 8.290 nan 0.000 0.482 43 H N -0.210 118.773 119.070 -0.145 0.000 3.046 43 H HA 0.332 4.888 4.556 0.000 0.000 0.361 43 H C -0.788 174.321 175.328 -0.365 0.000 1.235 43 H CA -0.810 55.013 56.048 -0.376 0.000 1.146 43 H CB 2.072 31.267 29.762 -0.944 0.000 1.859 43 H HN 0.397 nan 8.280 nan 0.000 0.548 44 N N 2.383 120.977 118.700 -0.176 0.000 2.415 44 N HA 0.090 4.830 4.740 0.000 0.000 0.246 44 N C -0.622 174.693 175.510 -0.325 0.000 1.078 44 N CA -0.014 52.931 53.050 -0.176 0.000 0.942 44 N CB 0.348 38.777 38.487 -0.097 0.000 1.140 44 N HN 0.327 nan 8.380 nan 0.000 0.501 45 Y N 1.014 121.057 120.300 -0.429 0.000 2.304 45 Y HA 0.187 4.738 4.550 0.000 0.000 0.328 45 Y C 1.120 176.701 175.900 -0.531 0.000 1.123 45 Y CA -0.186 57.524 58.100 -0.650 0.000 1.218 45 Y CB 0.965 38.583 38.460 -1.404 0.000 1.207 45 Y HN 0.373 nan 8.280 nan 0.000 0.495 46 N N 1.832 120.454 118.700 -0.130 0.000 2.296 46 N HA 0.488 5.228 4.740 0.000 0.000 0.294 46 N C -2.103 173.451 175.510 0.073 0.000 1.033 46 N CA -0.329 52.713 53.050 -0.013 0.000 0.839 46 N CB 1.825 40.301 38.487 -0.018 0.000 1.395 46 N HN 0.390 nan 8.380 nan 0.000 0.479 47 V N 2.229 122.248 119.914 0.175 0.000 2.459 47 V HA 0.444 4.564 4.120 0.000 0.000 0.295 47 V C 0.071 176.293 176.094 0.213 0.000 1.029 47 V CA -0.598 61.814 62.300 0.186 0.000 0.874 47 V CB 1.344 33.292 31.823 0.208 0.000 0.985 47 V HN 0.782 nan 8.190 nan 0.000 0.438 48 S N 5.285 121.067 115.700 0.138 0.000 2.536 48 S HA 0.881 5.351 4.470 0.000 0.000 0.298 48 S C -1.136 173.496 174.600 0.055 0.000 1.083 48 S CA -0.745 57.538 58.200 0.138 0.000 0.995 48 S CB 2.061 65.327 63.200 0.110 0.000 1.058 48 S HN 0.670 nan 8.310 nan 0.000 0.488 49 L N 1.548 122.789 121.223 0.031 0.000 2.385 49 L HA 0.757 5.097 4.340 0.000 0.000 0.273 49 L C -0.822 176.045 176.870 -0.006 0.000 0.990 49 L CA -0.375 54.451 54.840 -0.024 0.000 0.821 49 L CB 1.783 43.793 42.059 -0.081 0.000 1.279 49 L HN 0.973 nan 8.230 nan 0.000 0.412 50 K N 4.136 124.519 120.400 -0.029 0.000 2.378 50 K HA 0.821 5.141 4.320 0.000 0.000 0.252 50 K C -1.650 174.916 176.600 -0.058 0.000 0.931 50 K CA -0.768 55.513 56.287 -0.010 0.000 0.794 50 K CB 2.017 34.530 32.500 0.021 0.000 1.181 50 K HN 0.590 nan 8.250 nan 0.000 0.425 51 V N 0.589 120.483 119.914 -0.034 0.000 2.789 51 V HA 0.643 4.763 4.120 0.000 0.000 0.311 51 V C -1.146 174.918 176.094 -0.051 0.000 1.073 51 V CA -1.037 61.222 62.300 -0.068 0.000 0.921 51 V CB 1.714 33.491 31.823 -0.076 0.000 1.009 51 V HN 0.873 nan 8.190 nan 0.000 0.426 52 R N 2.266 122.712 120.500 -0.090 0.000 2.338 52 R HA 0.794 5.134 4.340 0.000 0.000 0.317 52 R C 0.177 176.233 176.300 -0.407 0.000 0.968 52 R CA 0.414 56.386 56.100 -0.214 0.000 0.849 52 R CB 1.527 31.694 30.300 -0.221 0.000 1.128 52 R HN 1.236 nan 8.270 nan 0.000 0.448 53 G N 2.477 111.103 108.800 -0.290 0.000 3.000 53 G HA2 0.320 4.281 3.960 0.000 0.000 0.170 53 G HA3 0.320 4.281 3.960 0.000 0.000 0.170 53 G C -1.774 172.894 174.900 -0.386 0.000 1.160 53 G CA -0.293 44.703 45.100 -0.172 0.000 0.945 53 G HN 0.443 nan 8.290 nan 0.000 0.593 54 Y N -1.101 119.284 120.300 0.141 0.000 2.553 54 Y HA 0.513 5.063 4.550 0.000 0.000 0.347 54 Y C 0.089 176.041 175.900 0.085 0.000 1.019 54 Y CA -0.915 57.255 58.100 0.117 0.000 1.032 54 Y CB 2.269 40.805 38.460 0.127 0.000 1.284 54 Y HN 0.275 nan 8.280 nan 0.000 0.466 55 V N 4.682 124.724 119.914 0.212 0.000 2.450 55 V HA 0.157 4.277 4.120 0.000 0.000 0.281 55 V C 0.310 176.482 176.094 0.130 0.000 1.019 55 V CA -0.487 61.894 62.300 0.135 0.000 1.062 55 V CB -0.626 31.255 31.823 0.097 0.000 0.979 55 V HN 0.601 nan 8.190 nan 0.000 0.477 56 R N 3.634 124.192 120.500 0.097 0.000 2.541 56 R HA 0.252 4.592 4.340 0.000 0.000 0.254 56 R C 1.116 177.418 176.300 0.002 0.000 1.130 56 R CA -0.753 55.385 56.100 0.063 0.000 1.152 56 R CB 0.194 30.527 30.300 0.055 0.000 1.222 56 R HN 0.784 nan 8.270 nan 0.000 0.579 57 D N -0.071 120.320 120.400 -0.014 0.000 2.350 57 D HA -0.145 4.495 4.640 0.000 0.000 0.216 57 D C 0.564 176.808 176.300 -0.093 0.000 0.968 57 D CA 0.715 54.690 54.000 -0.041 0.000 0.894 57 D CB -0.290 40.493 40.800 -0.029 0.000 0.909 57 D HN 0.521 nan 8.370 nan 0.000 0.520 58 D N -0.837 119.478 120.400 -0.141 0.000 2.340 58 D HA 0.133 4.773 4.640 0.000 0.000 0.220 58 D C 1.722 177.745 176.300 -0.461 0.000 1.039 58 D CA 0.604 54.437 54.000 -0.280 0.000 0.866 58 D CB -0.235 40.385 40.800 -0.300 0.000 0.913 58 D HN 0.315 nan 8.370 nan 0.000 0.523 59 G N -0.828 107.808 108.800 -0.274 0.000 2.175 59 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 59 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 59 G C -0.404 174.471 174.900 -0.042 0.000 0.982 59 G CA 0.114 45.096 45.100 -0.197 0.000 0.641 59 G HN 0.282 nan 8.290 nan 0.000 0.527 60 Y N -0.964 119.301 120.300 -0.059 0.000 2.509 60 Y HA 0.651 5.201 4.550 0.000 0.000 0.341 60 Y C 1.444 177.305 175.900 -0.065 0.000 1.038 60 Y CA -1.022 57.012 58.100 -0.110 0.000 1.089 60 Y CB 1.459 39.827 38.460 -0.153 0.000 1.241 60 Y HN -0.084 nan 8.280 nan 0.000 0.468 61 V N 1.690 121.654 119.914 0.083 0.000 2.270 61 V HA -0.087 4.033 4.120 0.000 0.000 0.245 61 V C 0.461 176.583 176.094 0.046 0.000 1.043 61 V CA 1.732 64.062 62.300 0.049 0.000 1.014 61 V CB -0.159 31.659 31.823 -0.009 0.000 0.645 61 V HN 0.697 nan 8.190 nan 0.000 0.447 62 I N -1.378 119.181 120.570 -0.018 0.000 2.882 62 I HA 0.298 4.468 4.170 0.000 0.000 0.298 62 I C -1.546 174.442 176.117 -0.214 0.000 1.462 62 I CA -0.775 60.509 61.300 -0.026 0.000 1.000 62 I CB 2.069 40.052 38.000 -0.029 0.000 1.340 62 I HN -0.020 nan 8.210 nan 0.000 0.462 63 D N 4.415 124.712 120.400 -0.172 0.000 2.493 63 D HA 0.033 4.673 4.640 0.000 0.000 0.240 63 D C 0.875 177.007 176.300 -0.280 0.000 1.142 63 D CA 0.527 54.278 54.000 -0.414 0.000 0.872 63 D CB 0.631 41.365 40.800 -0.109 0.000 1.173 63 D HN 0.328 nan 8.370 nan 0.000 0.467 64 F N 1.783 121.562 119.950 -0.285 0.000 2.120 64 F HA -0.238 4.289 4.527 0.000 0.000 0.300 64 F C 2.755 178.502 175.800 -0.088 0.000 1.095 64 F CA 1.425 59.335 58.000 -0.150 0.000 1.249 64 F CB -1.102 37.823 39.000 -0.125 0.000 0.995 64 F HN 0.460 nan 8.300 nan 0.000 0.480 65 S N 0.184 115.944 115.700 0.100 0.000 2.399 65 S HA -0.189 4.281 4.470 0.000 0.000 0.231 65 S C 2.034 176.650 174.600 0.026 0.000 1.022 65 S CA 1.335 59.574 58.200 0.065 0.000 0.983 65 S CB -1.107 62.122 63.200 0.049 0.000 0.803 65 S HN 0.424 nan 8.310 nan 0.000 0.480 66 I N 1.503 122.075 120.570 0.003 0.000 2.252 66 I HA -0.137 4.033 4.170 0.000 0.000 0.245 66 I C 2.421 178.515 176.117 -0.038 0.000 1.102 66 I CA 1.129 62.419 61.300 -0.017 0.000 1.385 66 I CB -0.459 37.529 38.000 -0.020 0.000 1.064 66 I HN 0.276 nan 8.210 nan 0.000 0.414 67 L N 0.411 121.617 121.223 -0.028 0.000 2.017 67 L HA -0.203 4.137 4.340 0.000 0.000 0.208 67 L C 2.571 179.350 176.870 -0.152 0.000 1.073 67 L CA 1.512 56.312 54.840 -0.067 0.000 0.745 67 L CB -0.700 41.354 42.059 -0.008 0.000 0.894 67 L HN 0.167 nan 8.230 nan 0.000 0.432 68 K N 0.084 120.429 120.400 -0.090 0.000 2.026 68 K HA -0.241 4.079 4.320 0.000 0.000 0.208 68 K C 2.080 178.583 176.600 -0.162 0.000 1.048 68 K CA 1.687 57.885 56.287 -0.148 0.000 0.929 68 K CB -0.200 32.368 32.500 0.113 0.000 0.713 68 K HN 0.350 nan 8.250 nan 0.000 0.439 69 E N 1.177 121.336 120.200 -0.068 0.000 2.077 69 E HA -0.218 4.132 4.350 0.000 0.000 0.193 69 E C 1.626 178.173 176.600 -0.089 0.000 0.989 69 E CA 1.194 57.564 56.400 -0.050 0.000 0.800 69 E CB 0.246 29.933 29.700 -0.021 0.000 0.746 69 E HN 0.013 nan 8.360 nan 0.000 0.452 70 K N 0.426 120.755 120.400 -0.118 0.000 2.062 70 K HA -0.040 4.280 4.320 0.000 0.000 0.205 70 K C 2.239 178.736 176.600 -0.171 0.000 1.051 70 K CA 0.752 56.962 56.287 -0.127 0.000 0.941 70 K CB -0.650 31.779 32.500 -0.118 0.000 0.719 70 K HN 0.102 nan 8.250 nan 0.000 0.440 71 V N 1.851 121.600 119.914 -0.275 0.000 2.295 71 V HA -0.224 3.896 4.120 0.000 0.000 0.246 71 V C 2.316 178.271 176.094 -0.232 0.000 1.049 71 V CA 1.579 63.670 62.300 -0.348 0.000 1.024 71 V CB -0.322 31.053 31.823 -0.746 0.000 0.648 71 V HN 0.177 nan 8.190 nan 0.000 0.447 72 K N 0.382 120.659 120.400 -0.205 0.000 2.063 72 K HA -0.188 4.132 4.320 0.000 0.000 0.208 72 K C 2.114 178.711 176.600 -0.006 0.000 1.048 72 K CA 1.545 57.823 56.287 -0.015 0.000 0.928 72 K CB -0.549 31.980 32.500 0.048 0.000 0.713 72 K HN 0.435 nan 8.250 nan 0.000 0.442 73 K N 0.461 120.835 120.400 -0.043 0.000 2.032 73 K HA -0.111 4.209 4.320 0.000 0.000 0.209 73 K C 1.964 178.536 176.600 -0.046 0.000 1.048 73 K CA 1.383 57.648 56.287 -0.037 0.000 0.927 73 K CB -0.003 32.466 32.500 -0.052 0.000 0.712 73 K HN -0.102 nan 8.250 nan 0.000 0.441 74 V N 0.852 120.721 119.914 -0.076 0.000 2.307 74 V HA -0.313 3.807 4.120 0.000 0.000 0.245 74 V C 2.529 178.562 176.094 -0.103 0.000 1.045 74 V CA 1.698 63.937 62.300 -0.102 0.000 1.024 74 V CB -0.471 31.268 31.823 -0.140 0.000 0.651 74 V HN 0.513 nan 8.190 nan 0.000 0.449 75 C N 0.522 119.804 119.300 -0.031 0.000 2.413 75 C HA -0.164 4.296 4.460 0.000 0.000 0.276 75 C C 2.689 177.719 174.990 0.067 0.000 1.236 75 C CA 1.219 60.278 59.018 0.068 0.000 1.735 75 C CB -1.515 26.376 27.740 0.251 0.000 2.031 75 C HN 0.633 nan 8.230 nan 0.000 0.474 76 N N 0.908 119.643 118.700 0.058 0.000 2.149 76 N HA -0.122 4.618 4.740 0.000 0.000 0.188 76 N C 1.642 177.182 175.510 0.050 0.000 1.019 76 N CA 1.196 54.282 53.050 0.060 0.000 0.857 76 N CB -0.371 38.139 38.487 0.038 0.000 0.997 76 N HN 0.588 nan 8.380 nan 0.000 0.426 77 K N 0.210 120.616 120.400 0.010 0.000 2.097 77 K HA 0.065 4.385 4.320 0.000 0.000 0.205 77 K C 1.844 178.468 176.600 0.040 0.000 1.050 77 K CA 0.647 56.943 56.287 0.015 0.000 0.938 77 K CB 0.005 32.487 32.500 -0.030 0.000 0.718 77 K HN 0.151 nan 8.250 nan 0.000 0.442 78 L N 0.444 121.632 121.223 -0.058 0.000 2.209 78 L HA -0.021 4.319 4.340 0.000 0.000 0.207 78 L C 0.744 177.733 176.870 0.199 0.000 1.094 78 L CA -0.025 54.760 54.840 -0.092 0.000 0.790 78 L CB -0.318 41.339 42.059 -0.671 0.000 0.932 78 L HN 0.158 nan 8.230 nan 0.000 0.447 79 D N 0.095 120.618 120.400 0.204 0.000 2.525 79 D HA -0.111 4.529 4.640 0.000 0.000 0.235 79 D C 0.532 176.923 176.300 0.151 0.000 1.137 79 D CA 0.753 54.917 54.000 0.272 0.000 0.868 79 D CB 0.130 41.074 40.800 0.240 0.000 1.180 79 D HN 0.174 nan 8.370 nan 0.000 0.465 80 H N 1.331 120.377 119.070 -0.039 0.000 2.880 80 H HA -0.194 4.362 4.556 0.000 0.000 0.304 80 H C -0.578 174.513 175.328 -0.396 0.000 1.259 80 H CA 0.651 56.586 56.048 -0.187 0.000 1.153 80 H CB -1.509 28.124 29.762 -0.215 0.000 1.395 80 H HN 0.574 nan 8.280 nan 0.000 0.420 81 H N -1.245 117.874 119.070 0.082 0.000 2.941 81 H HA 0.364 4.920 4.556 0.000 0.000 0.344 81 H C -0.577 174.773 175.328 0.038 0.000 1.235 81 H CA -0.743 55.334 56.048 0.048 0.000 1.149 81 H CB 1.149 30.921 29.762 0.018 0.000 1.885 81 H HN 0.116 nan 8.280 nan 0.000 0.558 82 F N 1.999 121.975 119.950 0.044 0.000 2.420 82 F HA 0.364 4.891 4.527 0.000 0.000 0.352 82 F C -0.595 175.200 175.800 -0.007 0.000 1.108 82 F CA -0.495 57.482 58.000 -0.039 0.000 1.162 82 F CB 0.189 39.075 39.000 -0.191 0.000 1.118 82 F HN 0.309 nan 8.300 nan 0.000 0.510 83 I N 7.899 128.008 120.570 -0.769 0.000 2.396 83 I HA 0.165 4.336 4.170 0.000 0.000 0.289 83 I C -0.562 175.006 176.117 -0.914 0.000 1.056 83 I CA -0.266 60.645 61.300 -0.647 0.000 1.365 83 I CB 0.981 38.721 38.000 -0.433 0.000 1.407 83 I HN 0.541 nan 8.210 nan 0.000 0.509 84 L N 10.013 130.933 121.223 -0.504 0.000 2.294 84 L HA 0.529 4.869 4.340 0.000 0.000 0.283 84 L C -2.349 174.309 176.870 -0.354 0.000 1.015 84 L CA -1.682 52.960 54.840 -0.330 0.000 0.831 84 L CB 1.623 43.589 42.059 -0.155 0.000 1.217 84 L HN 0.323 nan 8.230 nan 0.000 0.420 85 P HA 0.152 nan 4.420 nan 0.000 0.274 85 P C 0.830 178.050 177.300 -0.134 0.000 1.470 85 P CA -0.322 62.659 63.100 -0.197 0.000 1.001 85 P CB 0.492 32.136 31.700 -0.093 0.000 1.332 86 I N -0.747 119.640 120.570 -0.305 0.000 2.614 86 I HA -0.146 4.024 4.170 0.000 0.000 0.258 86 I C 0.746 176.922 176.117 0.098 0.000 1.189 86 I CA 1.274 62.434 61.300 -0.234 0.000 1.462 86 I CB -0.918 36.885 38.000 -0.329 0.000 1.092 86 I HN 0.051 nan 8.210 nan 0.000 0.442 87 Y N 1.422 121.728 120.300 0.010 0.000 2.471 87 Y HA 0.297 4.847 4.550 0.000 0.000 0.286 87 Y C 1.638 177.546 175.900 0.013 0.000 1.188 87 Y CA -1.118 56.990 58.100 0.014 0.000 1.286 87 Y CB -1.036 37.408 38.460 -0.027 0.000 1.072 87 Y HN 0.134 nan 8.280 nan 0.000 0.517 88 S N 1.740 117.560 115.700 0.200 0.000 2.563 88 S HA -0.062 4.408 4.470 0.000 0.000 0.294 88 S C 1.094 175.737 174.600 0.072 0.000 1.279 88 S CA -0.100 58.154 58.200 0.090 0.000 1.069 88 S CB 0.322 63.612 63.200 0.150 0.000 0.828 88 S HN 0.528 nan 8.310 nan 0.000 0.497 89 D N 3.090 123.511 120.400 0.034 0.000 2.339 89 D HA -0.028 4.612 4.640 0.000 0.000 0.217 89 D C 1.164 177.491 176.300 0.045 0.000 1.050 89 D CA 0.549 54.576 54.000 0.046 0.000 0.856 89 D CB -0.246 40.587 40.800 0.056 0.000 0.922 89 D HN 0.405 nan 8.370 nan 0.000 0.518 90 V N -2.940 117.001 119.914 0.046 0.000 3.330 90 V HA 0.416 4.536 4.120 0.000 0.000 0.309 90 V C -0.017 176.071 176.094 -0.009 0.000 1.481 90 V CA -0.529 61.798 62.300 0.044 0.000 1.068 90 V CB -0.328 31.560 31.823 0.108 0.000 0.935 90 V HN -0.032 nan 8.190 nan 0.000 0.453 91 L N 1.108 122.269 121.223 -0.105 0.000 2.381 91 L HA 0.652 4.992 4.340 0.000 0.000 0.268 91 L C -0.516 176.009 176.870 -0.576 0.000 0.997 91 L CA -0.585 54.081 54.840 -0.291 0.000 0.818 91 L CB 2.610 44.483 42.059 -0.311 0.000 1.310 91 L HN 0.036 nan 8.230 nan 0.000 0.416 92 K N 1.931 121.985 120.400 -0.577 0.000 2.270 92 K HA 0.649 4.969 4.320 0.000 0.000 0.255 92 K C -1.726 174.513 176.600 -0.601 0.000 0.936 92 K CA -0.515 55.472 56.287 -0.500 0.000 0.809 92 K CB 1.401 33.780 32.500 -0.202 0.000 1.131 92 K HN 0.266 nan 8.250 nan 0.000 0.427 93 F N 1.749 121.722 119.950 0.039 0.000 2.508 93 F HA 0.434 4.961 4.527 0.000 0.000 0.325 93 F C -0.088 175.724 175.800 0.020 0.000 1.090 93 F CA -0.728 57.292 58.000 0.032 0.000 0.945 93 F CB 1.899 40.921 39.000 0.036 0.000 1.156 93 F HN 0.372 nan 8.300 nan 0.000 0.463 94 E N 1.059 121.374 120.200 0.190 0.000 2.308 94 E HA 0.301 4.651 4.350 0.000 0.000 0.275 94 E C -1.614 175.038 176.600 0.086 0.000 0.890 94 E CA -1.224 55.239 56.400 0.106 0.000 0.754 94 E CB 2.168 31.901 29.700 0.055 0.000 1.207 94 E HN 0.445 nan 8.360 nan 0.000 0.426 95 N N 0.910 119.649 118.700 0.065 0.000 2.422 95 N HA 0.258 4.998 4.740 0.000 0.000 0.264 95 N C -1.221 174.308 175.510 0.033 0.000 1.063 95 N CA -0.100 52.978 53.050 0.046 0.000 0.959 95 N CB 1.251 39.761 38.487 0.038 0.000 1.087 95 N HN 0.099 nan 8.380 nan 0.000 0.483 96 V N 4.275 124.206 119.914 0.027 0.000 2.376 96 V HA 0.331 4.452 4.120 0.000 0.000 0.287 96 V C 0.333 176.438 176.094 0.019 0.000 1.015 96 V CA -0.733 61.578 62.300 0.018 0.000 0.834 96 V CB 0.964 32.792 31.823 0.009 0.000 1.001 96 V HN 0.691 nan 8.190 nan 0.000 0.428 97 K N 3.345 123.755 120.400 0.017 0.000 1.795 97 K HA -0.273 4.047 4.320 0.000 0.000 0.138 97 K C 0.665 177.279 176.600 0.023 0.000 1.027 97 K CA 1.955 58.253 56.287 0.018 0.000 0.303 97 K CB -0.984 31.525 32.500 0.016 0.000 0.699 97 K HN 0.666 nan 8.250 nan 0.000 0.789 98 N N 2.714 121.431 118.700 0.027 0.000 2.268 98 N HA 0.060 4.800 4.740 0.000 0.000 0.204 98 N C -0.436 175.101 175.510 0.047 0.000 1.124 98 N CA 0.134 53.205 53.050 0.035 0.000 0.838 98 N CB -0.069 38.439 38.487 0.035 0.000 0.994 98 N HN 0.281 nan 8.380 nan 0.000 0.489 99 N N -0.015 118.711 118.700 0.044 0.000 2.319 99 N HA 0.461 5.201 4.740 0.000 0.000 0.305 99 N C -0.775 174.765 175.510 0.050 0.000 1.103 99 N CA -0.435 52.647 53.050 0.054 0.000 0.815 99 N CB 2.086 40.596 38.487 0.038 0.000 1.288 99 N HN -0.073 nan 8.380 nan 0.000 0.493 100 I N 1.029 121.639 120.570 0.066 0.000 2.336 100 I HA 0.282 4.452 4.170 0.000 0.000 0.292 100 I C 0.217 176.347 176.117 0.022 0.000 0.991 100 I CA -0.560 60.780 61.300 0.067 0.000 1.227 100 I CB 1.207 39.263 38.000 0.094 0.000 1.366 100 I HN 0.230 nan 8.210 nan 0.000 0.466 101 K N 7.004 127.428 120.400 0.040 0.000 2.159 101 K HA 0.646 4.967 4.320 0.000 0.000 0.266 101 K C -1.144 175.503 176.600 0.078 0.000 0.975 101 K CA -0.515 55.770 56.287 -0.003 0.000 0.865 101 K CB 1.222 33.718 32.500 -0.005 0.000 1.087 101 K HN 0.517 nan 8.250 nan 0.000 0.446 102 I N 5.738 126.339 120.570 0.051 0.000 2.389 102 I HA 0.311 4.481 4.170 0.000 0.000 0.288 102 I C -0.849 175.311 176.117 0.072 0.000 0.999 102 I CA -0.950 60.429 61.300 0.133 0.000 1.129 102 I CB 1.520 39.673 38.000 0.255 0.000 1.288 102 I HN 0.472 nan 8.210 nan 0.000 0.444 103 I N 5.812 126.369 120.570 -0.023 0.000 2.406 103 I HA 0.342 4.512 4.170 0.000 0.000 0.290 103 I C -0.041 176.059 176.117 -0.028 0.000 0.999 103 I CA -0.109 61.175 61.300 -0.027 0.000 1.124 103 I CB 1.424 39.392 38.000 -0.054 0.000 1.289 103 I HN 0.537 nan 8.210 nan 0.000 0.441 104 C N 3.804 123.116 119.300 0.020 0.000 2.403 104 C HA 0.179 4.639 4.460 0.000 0.000 0.361 104 C C 2.125 177.111 174.990 -0.007 0.000 1.274 104 C CA -0.447 58.591 59.018 0.032 0.000 2.433 104 C CB 0.810 28.585 27.740 0.058 0.000 2.323 104 C HN 0.859 nan 8.230 nan 0.000 0.614 105 E N 0.902 121.103 120.200 0.002 0.000 2.118 105 E HA -0.226 4.125 4.350 0.000 0.000 0.195 105 E C 1.111 177.701 176.600 -0.017 0.000 0.992 105 E CA 1.776 58.173 56.400 -0.005 0.000 0.804 105 E CB -0.121 29.584 29.700 0.010 0.000 0.741 105 E HN 0.792 nan 8.360 nan 0.000 0.458 106 D N -0.597 119.786 120.400 -0.028 0.000 2.336 106 D HA -0.079 4.561 4.640 0.000 0.000 0.229 106 D C 0.109 176.379 176.300 -0.050 0.000 1.061 106 D CA 0.084 54.060 54.000 -0.040 0.000 0.875 106 D CB -0.141 40.626 40.800 -0.055 0.000 0.904 106 D HN -0.031 nan 8.370 nan 0.000 0.525 107 N N -0.635 118.037 118.700 -0.046 0.000 2.828 107 N HA -0.184 4.556 4.740 0.000 0.000 0.248 107 N C -0.514 174.947 175.510 -0.081 0.000 1.044 107 N CA 1.110 54.126 53.050 -0.056 0.000 0.851 107 N CB -1.876 36.581 38.487 -0.050 0.000 1.136 107 N HN 0.581 nan 8.380 nan 0.000 0.572 108 S N -0.197 115.444 115.700 -0.097 0.000 2.592 108 S HA 0.506 4.976 4.470 0.000 0.000 0.271 108 S C 0.087 174.583 174.600 -0.173 0.000 1.326 108 S CA -0.280 57.822 58.200 -0.163 0.000 1.024 108 S CB 2.204 65.284 63.200 -0.200 0.000 0.921 108 S HN 0.174 nan 8.310 nan 0.000 0.527 109 E N 0.565 120.588 120.200 -0.296 0.000 2.266 109 E HA 0.483 4.833 4.350 0.000 0.000 0.268 109 E C -1.656 174.634 176.600 -0.516 0.000 0.879 109 E CA -0.589 55.658 56.400 -0.255 0.000 0.762 109 E CB 1.610 31.198 29.700 -0.187 0.000 1.199 109 E HN 0.699 nan 8.360 nan 0.000 0.422 110 Y N 0.111 120.251 120.300 -0.267 0.000 2.524 110 Y HA 0.517 5.067 4.550 0.000 0.000 0.344 110 Y C -0.019 175.545 175.900 -0.560 0.000 1.012 110 Y CA -0.793 57.019 58.100 -0.481 0.000 1.068 110 Y CB 2.478 40.524 38.460 -0.691 0.000 1.249 110 Y HN 0.302 nan 8.280 nan 0.000 0.468 111 S N 2.251 117.634 115.700 -0.528 0.000 2.677 111 S HA 0.784 5.254 4.470 0.000 0.000 0.283 111 S C -1.923 172.482 174.600 -0.325 0.000 1.159 111 S CA -0.473 57.501 58.200 -0.377 0.000 1.001 111 S CB 0.082 63.193 63.200 -0.149 0.000 1.032 111 S HN 0.388 nan 8.310 nan 0.000 0.487 112 F N 3.131 123.085 119.950 0.008 0.000 2.588 112 F HA 0.582 5.110 4.527 0.000 0.000 0.314 112 F C -2.404 173.409 175.800 0.021 0.000 1.069 112 F CA -2.484 55.515 58.000 -0.002 0.000 0.931 112 F CB 0.855 39.825 39.000 -0.050 0.000 1.260 112 F HN 0.282 nan 8.300 nan 0.000 0.465 113 P HA 0.056 nan 4.420 nan 0.000 0.265 113 P C 0.556 177.944 177.300 0.147 0.000 1.193 113 P CA 0.197 63.383 63.100 0.143 0.000 0.765 113 P CB 0.485 32.254 31.700 0.114 0.000 0.823 114 E N 4.679 124.941 120.200 0.104 0.000 2.118 114 E HA -0.292 4.058 4.350 0.000 0.000 0.195 114 E C 1.492 178.143 176.600 0.086 0.000 0.992 114 E CA 1.084 57.536 56.400 0.086 0.000 0.804 114 E CB -0.570 29.160 29.700 0.050 0.000 0.741 114 E HN 0.464 nan 8.360 nan 0.000 0.458 115 R N 1.084 121.637 120.500 0.088 0.000 2.285 115 R HA -0.069 4.271 4.340 0.000 0.000 0.213 115 R C 0.682 177.086 176.300 0.173 0.000 1.068 115 R CA 1.624 57.785 56.100 0.102 0.000 1.004 115 R CB -0.086 30.265 30.300 0.086 0.000 0.873 115 R HN 0.062 nan 8.270 nan 0.000 0.467 116 D N 0.176 120.678 120.400 0.171 0.000 2.347 116 D HA 0.036 4.676 4.640 0.000 0.000 0.215 116 D C -0.186 176.276 176.300 0.271 0.000 0.976 116 D CA 0.490 54.611 54.000 0.201 0.000 0.884 116 D CB 0.194 41.049 40.800 0.092 0.000 0.915 116 D HN 0.245 nan 8.370 nan 0.000 0.526 117 C N 0.743 120.164 119.300 0.200 0.000 2.358 117 C HA 0.609 5.069 4.460 0.000 0.000 0.342 117 C C 0.329 175.256 174.990 -0.106 0.000 1.234 117 C CA -1.302 57.814 59.018 0.163 0.000 1.969 117 C CB 0.549 28.413 27.740 0.206 0.000 2.346 117 C HN 0.214 nan 8.230 nan 0.000 0.525 118 I N 2.784 123.222 120.570 -0.219 0.000 2.389 118 I HA 0.332 4.502 4.170 0.000 0.000 0.288 118 I C -0.364 175.559 176.117 -0.324 0.000 0.999 118 I CA -0.207 60.855 61.300 -0.397 0.000 1.129 118 I CB 0.498 38.165 38.000 -0.556 0.000 1.288 118 I HN 0.621 nan 8.210 nan 0.000 0.444 119 K N 8.286 128.498 120.400 -0.312 0.000 2.284 119 K HA 0.456 4.776 4.320 0.000 0.000 0.287 119 K C -1.127 175.225 176.600 -0.413 0.000 1.081 119 K CA -0.303 55.777 56.287 -0.345 0.000 0.910 119 K CB 0.849 33.169 32.500 -0.301 0.000 1.088 119 K HN 0.568 nan 8.250 nan 0.000 0.478 120 L N 5.289 126.216 121.223 -0.494 0.000 2.325 120 L HA 0.371 4.711 4.340 0.000 0.000 0.278 120 L C -1.973 174.537 176.870 -0.601 0.000 1.023 120 L CA -2.338 52.116 54.840 -0.643 0.000 0.811 120 L CB 1.718 43.307 42.059 -0.782 0.000 1.249 120 L HN 0.409 nan 8.230 nan 0.000 0.431 121 P HA 0.177 nan 4.420 nan 0.000 0.237 121 P C -0.892 176.060 177.300 -0.580 0.000 1.788 121 P CA 0.224 62.808 63.100 -0.861 0.000 1.061 121 P CB -0.497 30.911 31.700 -0.486 0.000 1.967 122 I N -2.559 117.745 120.570 -0.444 0.000 2.865 122 I HA 0.429 4.599 4.170 0.000 0.000 0.302 122 I C 0.599 176.714 176.117 -0.002 0.000 1.140 122 I CA -1.398 59.856 61.300 -0.077 0.000 1.021 122 I CB 2.825 40.763 38.000 -0.103 0.000 1.233 122 I HN -0.259 nan 8.210 nan 0.000 0.427 123 K N 0.850 121.290 120.400 0.068 0.000 2.186 123 K HA 0.135 4.455 4.320 0.000 0.000 0.202 123 K C -0.440 175.909 176.600 -0.418 0.000 1.052 123 K CA 0.892 57.099 56.287 -0.133 0.000 0.965 123 K CB 0.042 32.414 32.500 -0.214 0.000 0.746 123 K HN 0.673 nan 8.250 nan 0.000 0.457 124 H N -1.669 117.459 119.070 0.097 0.000 2.851 124 H HA 0.110 4.666 4.556 0.000 0.000 0.372 124 H C -0.402 174.959 175.328 0.056 0.000 1.158 124 H CA -0.769 55.342 56.048 0.105 0.000 1.159 124 H CB 1.747 31.601 29.762 0.153 0.000 1.757 124 H HN -0.098 nan 8.280 nan 0.000 0.546 125 S N 0.504 116.310 115.700 0.177 0.000 2.815 125 S HA 0.117 4.587 4.470 0.000 0.000 0.254 125 S C 0.290 175.014 174.600 0.207 0.000 1.197 125 S CA -0.548 57.718 58.200 0.110 0.000 1.216 125 S CB -0.972 62.263 63.200 0.059 0.000 0.871 125 S HN 0.609 nan 8.310 nan 0.000 0.473 126 S N 0.370 116.194 115.700 0.207 0.000 2.617 126 S HA 0.273 4.743 4.470 0.000 0.000 0.269 126 S C 1.160 175.823 174.600 0.105 0.000 1.292 126 S CA -0.424 57.888 58.200 0.187 0.000 1.010 126 S CB 0.662 63.947 63.200 0.142 0.000 0.944 126 S HN 0.298 nan 8.310 nan 0.000 0.536 127 T N 1.803 116.423 114.554 0.110 0.000 2.788 127 T HA -0.076 4.274 4.350 0.000 0.000 0.268 127 T C 1.459 176.199 174.700 0.067 0.000 1.044 127 T CA 1.900 64.059 62.100 0.098 0.000 1.139 127 T CB -0.484 68.447 68.868 0.104 0.000 0.867 127 T HN 0.755 nan 8.240 nan 0.000 0.454 128 E N 1.283 121.518 120.200 0.059 0.000 2.051 128 E HA -0.106 4.244 4.350 0.000 0.000 0.192 128 E C 2.332 178.963 176.600 0.052 0.000 0.991 128 E CA 1.121 57.550 56.400 0.047 0.000 0.799 128 E CB -0.121 29.600 29.700 0.034 0.000 0.748 128 E HN 0.564 nan 8.360 nan 0.000 0.449 129 E N -0.020 120.220 120.200 0.065 0.000 2.112 129 E HA -0.077 4.273 4.350 0.000 0.000 0.190 129 E C 2.147 178.780 176.600 0.054 0.000 0.979 129 E CA 0.495 56.939 56.400 0.073 0.000 0.814 129 E CB -0.044 29.722 29.700 0.110 0.000 0.762 129 E HN 0.264 nan 8.360 nan 0.000 0.460 130 I N 1.085 121.668 120.570 0.021 0.000 2.179 130 I HA -0.207 3.963 4.170 0.000 0.000 0.242 130 I C 2.578 178.735 176.117 0.068 0.000 1.088 130 I CA 1.307 62.606 61.300 -0.002 0.000 1.357 130 I CB -0.536 37.406 38.000 -0.097 0.000 1.051 130 I HN 0.148 nan 8.210 nan 0.000 0.409 131 G N -0.113 108.723 108.800 0.060 0.000 2.440 131 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 131 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 131 G C 1.560 176.475 174.900 0.024 0.000 1.154 131 G CA 0.566 45.697 45.100 0.052 0.000 0.767 131 G HN 0.409 nan 8.290 nan 0.000 0.552 132 Q N -0.997 118.821 119.800 0.030 0.000 2.061 132 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 132 Q C 2.247 178.253 176.000 0.011 0.000 0.984 132 Q CA 1.597 57.406 55.803 0.010 0.000 0.846 132 Q CB -0.357 28.399 28.738 0.029 0.000 0.902 132 Q HN 0.647 nan 8.270 nan 0.000 0.421 133 Y N 1.162 121.422 120.300 -0.067 0.000 2.097 133 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 133 Y C 1.907 177.741 175.900 -0.110 0.000 1.152 133 Y CA 1.615 59.658 58.100 -0.095 0.000 1.136 133 Y CB -0.262 38.120 38.460 -0.130 0.000 0.975 133 Y HN 0.021 nan 8.280 nan 0.000 0.498 134 I N -0.508 119.986 120.570 -0.128 0.000 2.208 134 I HA -0.298 3.872 4.170 0.000 0.000 0.245 134 I C 2.326 178.310 176.117 -0.222 0.000 1.097 134 I CA 1.275 62.450 61.300 -0.208 0.000 1.363 134 I CB -0.467 37.504 38.000 -0.049 0.000 1.051 134 I HN 0.344 nan 8.210 nan 0.000 0.413 135 L N 1.224 122.353 121.223 -0.157 0.000 1.994 135 L HA -0.221 4.119 4.340 0.000 0.000 0.208 135 L C 2.193 178.954 176.870 -0.183 0.000 1.071 135 L CA 1.962 56.711 54.840 -0.151 0.000 0.745 135 L CB -0.958 41.028 42.059 -0.122 0.000 0.892 135 L HN 0.219 nan 8.230 nan 0.000 0.431 136 N N -0.423 118.155 118.700 -0.204 0.000 2.069 136 N HA -0.199 4.541 4.740 0.000 0.000 0.191 136 N C 1.773 177.131 175.510 -0.253 0.000 1.031 136 N CA 1.455 54.384 53.050 -0.202 0.000 0.852 136 N CB -0.488 37.892 38.487 -0.178 0.000 1.018 136 N HN 0.456 nan 8.380 nan 0.000 0.423 137 Q N 0.817 120.379 119.800 -0.396 0.000 2.077 137 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 137 Q C 2.436 178.295 176.000 -0.234 0.000 0.989 137 Q CA 0.963 56.546 55.803 -0.368 0.000 0.853 137 Q CB -0.669 27.757 28.738 -0.519 0.000 0.907 137 Q HN 0.449 nan 8.270 nan 0.000 0.418 138 L N -0.017 121.078 121.223 -0.213 0.000 2.083 138 L HA -0.159 4.181 4.340 0.000 0.000 0.209 138 L C 2.450 179.239 176.870 -0.136 0.000 1.083 138 L CA 0.703 55.446 54.840 -0.162 0.000 0.752 138 L CB -0.384 41.583 42.059 -0.153 0.000 0.899 138 L HN 0.179 nan 8.230 nan 0.000 0.433 139 I N -0.313 120.175 120.570 -0.137 0.000 2.264 139 I HA -0.309 3.861 4.170 0.000 0.000 0.248 139 I C 2.384 178.445 176.117 -0.093 0.000 1.111 139 I CA 1.390 62.625 61.300 -0.108 0.000 1.382 139 I CB -0.128 37.809 38.000 -0.104 0.000 1.060 139 I HN 0.302 nan 8.210 nan 0.000 0.418 140 E N 0.103 120.239 120.200 -0.108 0.000 2.072 140 E HA -0.097 4.253 4.350 0.000 0.000 0.190 140 E C 0.969 177.521 176.600 -0.081 0.000 0.982 140 E CA 0.442 56.788 56.400 -0.090 0.000 0.803 140 E CB 0.230 29.869 29.700 -0.102 0.000 0.755 140 E HN 0.301 nan 8.360 nan 0.000 0.453 144 V N 2.456 122.354 119.914 -0.025 0.000 2.439 144 V HA -0.237 3.883 4.120 0.000 0.000 0.253 144 V C 1.717 177.810 176.094 -0.002 0.000 1.074 144 V CA 2.638 64.930 62.300 -0.013 0.000 1.076 144 V CB -1.048 30.770 31.823 -0.008 0.000 0.664 144 V HN 0.532 nan 8.190 nan 0.000 0.461 145 S N 0.901 116.597 115.700 -0.007 0.000 2.425 145 S HA -0.009 4.461 4.470 0.000 0.000 0.225 145 S C 1.831 176.423 174.600 -0.013 0.000 1.024 145 S CA 1.132 59.329 58.200 -0.006 0.000 0.951 145 S CB -0.367 62.828 63.200 -0.008 0.000 0.796 145 S HN 0.630 nan 8.310 nan 0.000 0.498 146 L N 2.061 123.275 121.223 -0.016 0.000 1.994 146 L HA 0.043 4.384 4.340 0.000 0.000 0.208 146 L C 2.193 179.055 176.870 -0.014 0.000 1.071 146 L CA 1.649 56.478 54.840 -0.018 0.000 0.745 146 L CB -0.759 41.289 42.059 -0.018 0.000 0.892 146 L HN 0.300 nan 8.230 nan 0.000 0.431 147 L N -0.558 120.662 121.223 -0.006 0.000 2.042 147 L HA -0.208 4.132 4.340 0.000 0.000 0.210 147 L C 2.674 179.564 176.870 0.033 0.000 1.076 147 L CA 1.164 56.010 54.840 0.010 0.000 0.749 147 L CB -0.870 41.192 42.059 0.005 0.000 0.893 147 L HN 0.239 nan 8.230 nan 0.000 0.432 148 K N 0.063 120.480 120.400 0.029 0.000 2.097 148 K HA -0.114 4.206 4.320 0.000 0.000 0.205 148 K C 2.411 178.986 176.600 -0.043 0.000 1.050 148 K CA 1.650 57.963 56.287 0.044 0.000 0.938 148 K CB -0.553 31.975 32.500 0.046 0.000 0.718 148 K HN 0.377 nan 8.250 nan 0.000 0.442 149 S N 0.755 116.408 115.700 -0.079 0.000 2.402 149 S HA -0.092 4.378 4.470 0.000 0.000 0.229 149 S C 1.792 176.235 174.600 -0.261 0.000 1.021 149 S CA 0.691 58.793 58.200 -0.163 0.000 0.974 149 S CB -0.011 63.134 63.200 -0.092 0.000 0.800 149 S HN 0.249 nan 8.310 nan 0.000 0.484 150 R N -0.558 119.864 120.500 -0.130 0.000 2.310 150 R HA 0.142 4.482 4.340 0.000 0.000 0.202 150 R C -0.077 176.267 176.300 0.073 0.000 0.933 150 R CA 0.474 56.541 56.100 -0.055 0.000 1.054 150 R CB -0.144 30.169 30.300 0.021 0.000 0.985 150 R HN 0.498 nan 8.270 nan 0.000 0.489 151 H N -0.854 118.305 119.070 0.148 0.000 2.969 151 H HA -0.127 4.429 4.556 0.000 0.000 0.269 151 H C -0.343 175.202 175.328 0.363 0.000 1.230 151 H CA 0.598 56.792 56.048 0.244 0.000 1.123 151 H CB -2.208 27.701 29.762 0.244 0.000 1.289 151 H HN 0.191 nan 8.280 nan 0.000 0.364 152 I N 2.625 123.370 120.570 0.292 0.000 2.471 152 I HA 0.002 4.172 4.170 0.000 0.000 0.286 152 I C 1.926 178.158 176.117 0.192 0.000 1.079 152 I CA 0.344 61.738 61.300 0.156 0.000 1.398 152 I CB 0.622 38.647 38.000 0.041 0.000 1.403 152 I HN 0.297 nan 8.210 nan 0.000 0.530 153 H N 5.319 124.491 119.070 0.171 0.000 3.058 153 H HA 0.189 4.745 4.556 0.000 0.000 0.266 153 H C -0.888 174.583 175.328 0.238 0.000 1.135 153 H CA -0.266 55.909 56.048 0.211 0.000 1.174 153 H CB 0.425 30.338 29.762 0.251 0.000 1.581 153 H HN 0.588 nan 8.280 nan 0.000 0.553 154 Y N 0.946 121.113 120.300 -0.222 0.000 2.442 154 Y HA 0.498 5.049 4.550 0.000 0.000 0.330 154 Y C -2.086 173.670 175.900 -0.240 0.000 1.100 154 Y CA -1.393 56.532 58.100 -0.291 0.000 1.034 154 Y CB 1.810 40.018 38.460 -0.420 0.000 1.285 154 Y HN 0.139 nan 8.280 nan 0.000 0.440 155 I N 5.620 125.730 120.570 -0.766 0.000 2.582 155 I HA 0.577 4.748 4.170 0.000 0.000 0.292 155 I C -1.827 173.835 176.117 -0.759 0.000 1.066 155 I CA -0.408 60.535 61.300 -0.595 0.000 1.053 155 I CB 1.850 39.672 38.000 -0.296 0.000 1.241 155 I HN 0.833 nan 8.210 nan 0.000 0.421 156 E N 8.049 127.949 120.200 -0.500 0.000 2.263 156 E HA 0.490 4.840 4.350 0.000 0.000 0.268 156 E C -1.664 174.854 176.600 -0.137 0.000 0.884 156 E CA -0.840 55.374 56.400 -0.310 0.000 0.766 156 E CB 2.146 31.719 29.700 -0.212 0.000 1.196 156 E HN 0.685 nan 8.360 nan 0.000 0.416 157 I N 0.447 120.966 120.570 -0.085 0.000 2.530 157 I HA 0.600 4.770 4.170 0.000 0.000 0.297 157 I C -0.730 175.390 176.117 0.006 0.000 1.011 157 I CA -0.566 60.714 61.300 -0.035 0.000 1.107 157 I CB 2.243 40.220 38.000 -0.038 0.000 1.285 157 I HN 0.193 nan 8.210 nan 0.000 0.436 158 S N 4.381 120.098 115.700 0.027 0.000 2.475 158 S HA 0.656 5.126 4.470 0.000 0.000 0.298 158 S C -0.429 174.206 174.600 0.058 0.000 1.119 158 S CA -0.619 57.606 58.200 0.041 0.000 1.085 158 S CB 1.759 64.982 63.200 0.039 0.000 1.028 158 S HN 0.487 nan 8.310 nan 0.000 0.489 159 V N 3.383 123.335 119.914 0.063 0.000 2.407 159 V HA 0.476 4.596 4.120 0.000 0.000 0.291 159 V C 0.064 176.193 176.094 0.058 0.000 1.018 159 V CA -0.797 61.555 62.300 0.086 0.000 0.842 159 V CB 1.467 33.364 31.823 0.124 0.000 0.996 159 V HN 0.951 nan 8.190 nan 0.000 0.426 160 S N 2.394 118.110 115.700 0.027 0.000 2.508 160 S HA 0.391 4.861 4.470 0.000 0.000 0.284 160 S C 0.662 175.205 174.600 -0.095 0.000 1.192 160 S CA -0.347 57.836 58.200 -0.029 0.000 1.070 160 S CB 1.449 64.623 63.200 -0.044 0.000 1.004 160 S HN 0.912 nan 8.310 nan 0.000 0.493 161 E N 1.866 121.945 120.200 -0.203 0.000 2.400 161 E HA 0.157 4.508 4.350 0.000 0.000 0.195 161 E C 0.584 176.883 176.600 -0.502 0.000 1.012 161 E CA 0.304 56.356 56.400 -0.579 0.000 0.875 161 E CB 0.066 29.297 29.700 -0.781 0.000 0.859 161 E HN 0.729 nan 8.360 nan 0.000 0.498 162 S N -0.867 114.680 115.700 -0.254 0.000 2.643 162 S HA 0.326 4.796 4.470 0.000 0.000 0.270 162 S C -2.515 172.031 174.600 -0.090 0.000 1.166 162 S CA -1.246 56.870 58.200 -0.140 0.000 0.815 162 S CB 1.375 64.528 63.200 -0.078 0.000 1.139 162 S HN -0.200 nan 8.310 nan 0.000 0.472 163 P HA 0.052 nan 4.420 nan 0.000 0.228 163 P C 1.168 178.447 177.300 -0.035 0.000 1.151 163 P CA 1.426 64.499 63.100 -0.044 0.000 0.770 163 P CB -0.354 31.325 31.700 -0.035 0.000 0.786 164 T N -5.002 109.531 114.554 -0.035 0.000 3.040 164 T HA 0.106 4.457 4.350 0.000 0.000 0.250 164 T C 0.539 175.224 174.700 -0.025 0.000 1.058 164 T CA -0.240 61.846 62.100 -0.024 0.000 0.988 164 T CB -0.242 68.617 68.868 -0.016 0.000 0.993 164 T HN 0.213 nan 8.240 nan 0.000 0.519 165 Q N 1.297 121.074 119.800 -0.040 0.000 2.289 165 Q HA 0.602 4.942 4.340 0.000 0.000 0.270 165 Q C -1.542 174.433 176.000 -0.041 0.000 1.038 165 Q CA -1.095 54.687 55.803 -0.036 0.000 0.812 165 Q CB 2.454 31.169 28.738 -0.037 0.000 1.300 165 Q HN 0.483 nan 8.270 nan 0.000 0.427 166 K N 0.014 120.404 120.400 -0.017 0.000 2.536 166 K HA 0.875 5.195 4.320 0.000 0.000 0.269 166 K C -1.718 174.890 176.600 0.014 0.000 0.965 166 K CA -0.834 55.451 56.287 -0.003 0.000 0.860 166 K CB 2.265 34.766 32.500 0.001 0.000 1.423 166 K HN 0.597 nan 8.250 nan 0.000 0.438 167 A N 2.108 124.944 122.820 0.028 0.000 2.340 167 A HA 0.759 5.080 4.320 0.000 0.000 0.331 167 A C -1.048 176.562 177.584 0.042 0.000 1.140 167 A CA -0.967 51.092 52.037 0.036 0.000 0.801 167 A CB 0.462 19.487 19.000 0.041 0.000 1.234 167 A HN 0.607 nan 8.150 nan 0.000 0.469 168 I N 1.870 122.470 120.570 0.050 0.000 2.439 168 I HA 0.470 4.640 4.170 0.000 0.000 0.285 168 I C -0.207 175.960 176.117 0.083 0.000 1.021 168 I CA -0.574 60.762 61.300 0.060 0.000 1.091 168 I CB 1.983 40.022 38.000 0.065 0.000 1.242 168 I HN 0.522 nan 8.210 nan 0.000 0.439 169 V N 3.164 123.113 119.914 0.058 0.000 2.919 169 V HA 0.783 4.903 4.120 0.000 0.000 0.316 169 V C -0.711 175.398 176.094 0.024 0.000 1.077 169 V CA -0.264 62.057 62.300 0.035 0.000 0.977 169 V CB 1.912 33.719 31.823 -0.026 0.000 1.039 169 V HN 0.887 nan 8.190 nan 0.000 0.441 170 H N 0.871 119.889 119.070 -0.087 0.000 2.990 170 H HA 0.736 5.292 4.556 0.000 0.000 0.343 170 H C -1.753 173.466 175.328 -0.181 0.000 1.270 170 H CA -1.068 54.844 56.048 -0.226 0.000 1.118 170 H CB 2.512 32.142 29.762 -0.219 0.000 1.861 170 H HN 0.800 nan 8.280 nan 0.000 0.544 171 K N 1.457 121.711 120.400 -0.244 0.000 2.535 171 K HA 0.301 4.621 4.320 0.000 0.000 0.251 171 K C -1.888 174.668 176.600 -0.074 0.000 0.942 171 K CA -0.573 55.642 56.287 -0.121 0.000 0.798 171 K CB 2.089 34.518 32.500 -0.118 0.000 1.267 171 K HN 0.442 nan 8.250 nan 0.000 0.434 172 Y N 4.665 125.092 120.300 0.211 0.000 2.359 172 Y HA 0.291 4.841 4.550 0.000 0.000 0.334 172 Y C 0.520 176.507 175.900 0.144 0.000 1.058 172 Y CA -0.074 58.176 58.100 0.249 0.000 1.244 172 Y CB 0.540 39.159 38.460 0.265 0.000 1.187 172 Y HN 0.445 nan 8.280 nan 0.000 0.510 173 I N 0.000 120.726 120.570 0.260 0.000 2.984 173 I HA 0.000 4.170 4.170 0.000 0.000 0.288 173 I CA 0.000 61.410 61.300 0.183 0.000 1.566 173 I CB 0.000 38.056 38.000 0.093 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494