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 1msp_1_B DATA FIRST_RESID 5 DATA SEQUENCE PPGDINTQPS QKIVFNAPYD DKHTYHIKIT NAGGRRIGWA IKTTNMRRLS DATA SEQUENCE VDPPCGVLDP KEKVLMAVSC DTFNAATEDL NNDRITIEWT NTPDGAAKQF DATA SEQUENCE RREWFQGDGM VRRKNLPIEY NL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.284 177.300 -0.026 0.000 1.155 5 P CA 0.000 63.070 63.100 -0.049 0.000 0.800 5 P CB 0.000 31.677 31.700 -0.039 0.000 0.726 6 P HA 0.320 nan 4.420 nan 0.000 0.267 6 P C 0.509 177.906 177.300 0.161 0.000 1.201 6 P CA 0.422 63.546 63.100 0.040 0.000 0.775 6 P CB 0.556 32.198 31.700 -0.096 0.000 0.854 7 G N 0.802 109.760 108.800 0.264 0.000 2.580 7 G HA2 0.180 4.139 3.960 -0.002 0.000 0.278 7 G HA3 0.180 4.139 3.960 -0.002 0.000 0.278 7 G C -0.537 174.600 174.900 0.395 0.000 1.212 7 G CA -0.407 44.839 45.100 0.244 0.000 0.939 7 G HN 0.387 nan 8.290 nan 0.000 0.513 8 D N -0.565 119.969 120.400 0.225 0.000 2.423 8 D HA 0.325 4.964 4.640 -0.002 0.000 0.238 8 D C 0.607 176.881 176.300 -0.043 0.000 1.142 8 D CA 0.494 54.590 54.000 0.161 0.000 0.884 8 D CB 0.851 41.695 40.800 0.072 0.000 1.199 8 D HN 0.435 nan 8.370 nan 0.000 0.438 9 I N -1.219 119.190 120.570 -0.269 0.000 2.689 9 I HA 0.532 4.701 4.170 -0.002 0.000 0.299 9 I C -0.817 175.105 176.117 -0.325 0.000 1.059 9 I CA -1.084 59.949 61.300 -0.446 0.000 1.055 9 I CB 2.125 39.621 38.000 -0.840 0.000 1.243 9 I HN -0.043 nan 8.210 nan 0.000 0.425 10 N N 3.054 121.597 118.700 -0.262 0.000 2.400 10 N HA 0.503 5.242 4.740 -0.002 0.000 0.288 10 N C -0.850 174.533 175.510 -0.211 0.000 1.024 10 N CA -0.357 52.578 53.050 -0.192 0.000 0.894 10 N CB 2.134 40.544 38.487 -0.129 0.000 1.173 10 N HN 0.836 nan 8.380 nan 0.000 0.487 11 T N -1.094 113.356 114.554 -0.174 0.000 2.841 11 T HA 0.484 4.833 4.350 -0.002 0.000 0.283 11 T C -0.342 174.293 174.700 -0.108 0.000 1.000 11 T CA -0.861 61.145 62.100 -0.157 0.000 0.977 11 T CB 1.753 70.528 68.868 -0.154 0.000 0.979 11 T HN 0.280 nan 8.240 nan 0.000 0.446 12 Q N 2.723 122.465 119.800 -0.096 0.000 2.347 12 Q HA 0.378 4.717 4.340 -0.002 0.000 0.265 12 Q C -2.648 173.322 176.000 -0.050 0.000 1.024 12 Q CA -2.196 53.569 55.803 -0.065 0.000 0.731 12 Q CB 2.074 30.779 28.738 -0.055 0.000 1.245 12 Q HN 0.489 nan 8.270 nan 0.000 0.472 13 P HA -0.056 nan 4.420 nan 0.000 0.269 13 P C 0.404 177.664 177.300 -0.067 0.000 1.215 13 P CA 0.124 63.192 63.100 -0.053 0.000 0.780 13 P CB 1.039 32.702 31.700 -0.062 0.000 0.898 14 S N 1.153 116.817 115.700 -0.059 0.000 2.446 14 S HA -0.091 4.378 4.470 -0.002 0.000 0.225 14 S C 1.164 175.730 174.600 -0.056 0.000 1.016 14 S CA 0.927 59.091 58.200 -0.059 0.000 0.943 14 S CB -0.350 62.821 63.200 -0.048 0.000 0.786 14 S HN 0.514 nan 8.310 nan 0.000 0.508 15 Q N -0.075 119.691 119.800 -0.058 0.000 2.384 15 Q HA 0.364 4.703 4.340 -0.002 0.000 0.264 15 Q C 0.169 176.125 176.000 -0.074 0.000 0.825 15 Q CA 0.016 55.787 55.803 -0.054 0.000 0.984 15 Q CB 0.747 29.459 28.738 -0.043 0.000 1.183 15 Q HN 0.521 nan 8.270 nan 0.000 0.537 16 K N 0.321 120.663 120.400 -0.096 0.000 2.522 16 K HA 0.430 4.749 4.320 -0.002 0.000 0.275 16 K C -1.613 174.870 176.600 -0.194 0.000 1.006 16 K CA -0.626 55.577 56.287 -0.141 0.000 0.890 16 K CB 1.670 34.089 32.500 -0.135 0.000 1.475 16 K HN -0.026 nan 8.250 nan 0.000 0.441 17 I N 2.162 122.548 120.570 -0.308 0.000 2.465 17 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 17 I C -0.649 175.083 176.117 -0.641 0.000 1.014 17 I CA -1.206 59.822 61.300 -0.453 0.000 1.093 17 I CB 2.135 39.773 38.000 -0.604 0.000 1.267 17 I HN 0.315 nan 8.210 nan 0.000 0.431 18 V N 5.868 125.462 119.914 -0.534 0.000 2.384 18 V HA 0.407 4.526 4.120 -0.002 0.000 0.287 18 V C -0.571 175.258 176.094 -0.442 0.000 1.020 18 V CA -0.577 61.461 62.300 -0.436 0.000 0.850 18 V CB 1.286 33.005 31.823 -0.172 0.000 0.987 18 V HN 0.331 nan 8.190 nan 0.000 0.436 19 F N 3.487 123.254 119.950 -0.305 0.000 2.404 19 F HA 0.502 5.027 4.527 -0.002 0.000 0.354 19 F C 0.714 176.594 175.800 0.134 0.000 1.122 19 F CA -1.136 56.732 58.000 -0.220 0.000 1.080 19 F CB 1.157 40.065 39.000 -0.154 0.000 1.131 19 F HN 0.460 nan 8.300 nan 0.000 0.471 20 N N 1.785 120.705 118.700 0.366 0.000 2.487 20 N HA 0.595 5.334 4.740 -0.002 0.000 0.292 20 N C -0.160 175.253 175.510 -0.161 0.000 1.108 20 N CA -0.445 52.704 53.050 0.164 0.000 0.956 20 N CB 2.084 40.651 38.487 0.133 0.000 1.176 20 N HN 0.626 nan 8.380 nan 0.000 0.484 21 A N 1.985 124.572 122.820 -0.389 0.000 2.310 21 A HA 0.441 4.760 4.320 -0.002 0.000 0.260 21 A C -1.800 175.549 177.584 -0.392 0.000 1.112 21 A CA -0.716 50.815 52.037 -0.844 0.000 0.804 21 A CB -0.721 17.968 19.000 -0.519 0.000 1.081 21 A HN 0.499 nan 8.150 nan 0.000 0.499 22 P HA 0.207 nan 4.420 nan 0.000 0.274 22 P C -1.086 175.822 177.300 -0.653 0.000 1.260 22 P CA 0.325 63.165 63.100 -0.433 0.000 0.793 22 P CB 0.115 31.691 31.700 -0.206 0.000 1.048 23 Y N -0.926 119.278 120.300 -0.161 0.000 2.672 23 Y HA 0.168 4.717 4.550 -0.001 0.000 0.272 23 Y C 0.438 176.205 175.900 -0.222 0.000 1.055 23 Y CA -0.302 57.641 58.100 -0.262 0.000 1.151 23 Y CB -0.468 37.607 38.460 -0.642 0.000 1.190 23 Y HN 0.281 nan 8.280 nan 0.000 0.574 24 D N -2.023 118.348 120.400 -0.050 0.000 2.398 24 D HA 0.195 4.834 4.640 -0.002 0.000 0.210 24 D C 0.594 176.885 176.300 -0.016 0.000 1.094 24 D CA 0.537 54.516 54.000 -0.035 0.000 0.839 24 D CB 0.288 41.063 40.800 -0.041 0.000 0.963 24 D HN 0.302 nan 8.370 nan 0.000 0.506 25 D N 0.015 120.408 120.400 -0.012 0.000 2.269 25 D HA 0.614 5.253 4.640 -0.002 0.000 0.244 25 D C -0.276 176.039 176.300 0.025 0.000 0.992 25 D CA -0.714 53.285 54.000 -0.001 0.000 0.894 25 D CB 0.713 nan 40.800 nan 0.000 1.248 25 D HN 0.264 nan 8.370 nan 0.000 0.468 26 K N -0.599 119.816 120.400 0.025 0.000 2.276 26 K HA 0.669 4.988 4.320 -0.002 0.000 0.285 26 K C 0.008 176.625 176.600 0.029 0.000 1.062 26 K CA 0.218 56.526 56.287 0.036 0.000 0.918 26 K CB -0.437 32.081 32.500 0.030 0.000 1.055 26 K HN 1.330 nan 8.250 nan 0.000 0.477 27 H N 0.456 119.554 119.070 0.048 0.000 2.504 27 H HA 0.696 5.251 4.556 -0.002 0.000 0.322 27 H C 0.388 175.778 175.328 0.103 0.000 1.055 27 H CA -0.088 56.006 56.048 0.077 0.000 1.231 27 H CB 1.002 30.897 29.762 0.221 0.000 1.417 27 H HN 0.929 nan 8.280 nan 0.000 0.472 28 T N 2.298 116.841 114.554 -0.019 0.000 2.749 28 T HA 0.489 4.838 4.350 -0.002 0.000 0.287 28 T C -0.749 173.804 174.700 -0.244 0.000 0.970 28 T CA -0.336 61.726 62.100 -0.062 0.000 0.980 28 T CB -0.489 68.314 68.868 -0.110 0.000 0.924 28 T HN 0.522 nan 8.240 nan 0.000 0.456 29 Y N 2.517 122.733 120.300 -0.141 0.000 2.496 29 Y HA 0.586 5.135 4.550 -0.002 0.000 0.325 29 Y C 0.904 176.653 175.900 -0.251 0.000 1.271 29 Y CA -0.862 57.185 58.100 -0.088 0.000 1.368 29 Y CB 1.347 39.925 38.460 0.196 0.000 1.415 29 Y HN 0.783 nan 8.280 nan 0.000 0.527 30 H N -0.309 118.883 119.070 0.204 0.000 2.996 30 H HA 0.612 5.167 4.556 -0.002 0.000 0.368 30 H C -1.178 174.187 175.328 0.062 0.000 1.185 30 H CA -0.796 55.312 56.048 0.100 0.000 1.160 30 H CB 1.972 31.761 29.762 0.045 0.000 1.820 30 H HN 0.330 nan 8.280 nan 0.000 0.547 31 I N 1.145 121.806 120.570 0.153 0.000 2.957 31 I HA 0.383 4.552 4.170 -0.002 0.000 0.310 31 I C -0.646 175.449 176.117 -0.038 0.000 1.063 31 I CA -0.991 60.327 61.300 0.030 0.000 1.033 31 I CB 2.416 40.402 38.000 -0.023 0.000 1.230 31 I HN 0.305 nan 8.210 nan 0.000 0.447 32 K N 3.975 124.329 120.400 -0.077 0.000 2.413 32 K HA 0.671 4.990 4.320 -0.002 0.000 0.257 32 K C -1.454 175.041 176.600 -0.176 0.000 0.946 32 K CA -0.512 55.707 56.287 -0.114 0.000 0.823 32 K CB 1.840 34.291 32.500 -0.082 0.000 1.109 32 K HN 0.467 nan 8.250 nan 0.000 0.427 33 I N 2.209 122.634 120.570 -0.243 0.000 2.433 33 I HA 0.329 4.498 4.170 -0.002 0.000 0.292 33 I C -0.448 175.505 176.117 -0.274 0.000 1.001 33 I CA -0.661 60.439 61.300 -0.333 0.000 1.119 33 I CB 2.258 39.924 38.000 -0.556 0.000 1.289 33 I HN 0.407 nan 8.210 nan 0.000 0.438 34 T N 3.564 117.968 114.554 -0.251 0.000 2.879 34 T HA 0.222 4.571 4.350 -0.002 0.000 0.290 34 T C -0.395 174.187 174.700 -0.197 0.000 0.993 34 T CA -0.627 61.364 62.100 -0.183 0.000 0.975 34 T CB 1.266 70.058 68.868 -0.128 0.000 0.981 34 T HN 0.486 nan 8.240 nan 0.000 0.439 35 N N 2.420 121.034 118.700 -0.143 0.000 2.448 35 N HA 0.275 5.014 4.740 -0.002 0.000 0.250 35 N C 0.698 176.169 175.510 -0.066 0.000 1.136 35 N CA -0.646 52.337 53.050 -0.110 0.000 0.953 35 N CB 0.535 39.003 38.487 -0.031 0.000 1.251 35 N HN 0.726 nan 8.380 nan 0.000 0.502 36 A N 2.400 125.174 122.820 -0.077 0.000 2.310 36 A HA 0.326 4.645 4.320 -0.002 0.000 0.230 36 A C 1.046 178.630 177.584 -0.000 0.000 1.294 36 A CA -0.018 51.996 52.037 -0.037 0.000 0.898 36 A CB -0.705 18.270 19.000 -0.043 0.000 0.917 36 A HN 0.603 nan 8.150 nan 0.000 0.491 37 G N -2.178 106.632 108.800 0.016 0.000 2.535 37 G HA2 0.439 4.398 3.960 -0.002 0.000 0.303 37 G HA3 0.439 4.398 3.960 -0.002 0.000 0.303 37 G C 0.863 175.783 174.900 0.032 0.000 1.237 37 G CA 0.076 45.203 45.100 0.046 0.000 0.986 37 G HN 0.381 nan 8.290 nan 0.000 0.494 38 G N -1.294 107.526 108.800 0.034 0.000 2.719 38 G HA2 0.169 4.128 3.960 -0.002 0.000 0.211 38 G HA3 0.169 4.128 3.960 -0.002 0.000 0.211 38 G C 0.786 175.699 174.900 0.021 0.000 1.140 38 G CA -0.240 44.873 45.100 0.022 0.000 0.790 38 G HN 0.550 nan 8.290 nan 0.000 0.529 39 R N 0.107 120.624 120.500 0.029 0.000 2.668 39 R HA 0.541 4.880 4.340 -0.002 0.000 0.279 39 R C -0.202 176.120 176.300 0.036 0.000 0.976 39 R CA -0.915 55.197 56.100 0.020 0.000 0.978 39 R CB 1.594 31.897 30.300 0.005 0.000 1.133 39 R HN 0.074 nan 8.270 nan 0.000 0.484 40 R N 2.895 123.407 120.500 0.019 0.000 2.543 40 R HA 0.271 4.610 4.340 -0.002 0.000 0.277 40 R C -0.168 176.164 176.300 0.052 0.000 1.074 40 R CA -0.109 56.015 56.100 0.040 0.000 1.076 40 R CB 0.455 30.766 30.300 0.019 0.000 0.993 40 R HN 0.753 nan 8.270 nan 0.000 0.459 41 I N -0.493 120.164 120.570 0.145 0.000 3.042 41 I HA 0.728 4.897 4.170 -0.002 0.000 0.310 41 I C -0.539 175.800 176.117 0.369 0.000 1.117 41 I CA -1.265 60.176 61.300 0.236 0.000 1.003 41 I CB 2.443 40.668 38.000 0.376 0.000 1.228 41 I HN 0.678 nan 8.210 nan 0.000 0.443 42 G N 2.937 112.032 108.800 0.490 0.000 2.448 42 G HA2 0.696 4.655 3.960 -0.002 0.000 0.324 42 G HA3 0.696 4.655 3.960 -0.002 0.000 0.324 42 G C -1.582 173.817 174.900 0.832 0.000 1.203 42 G CA -0.586 44.972 45.100 0.764 0.000 0.954 42 G HN 0.926 nan 8.290 nan 0.000 0.480 43 W N 0.043 121.676 121.300 0.554 0.000 3.213 43 W HA 0.765 5.424 4.660 -0.002 0.000 0.318 43 W C -1.136 175.350 176.519 -0.056 0.000 1.248 43 W CA -1.565 56.023 57.345 0.404 0.000 1.187 43 W CB 1.280 30.895 29.460 0.258 0.000 1.403 43 W HN 0.983 nan 8.180 nan 0.000 0.556 44 A N 3.180 126.086 122.820 0.142 0.000 2.515 44 A HA 0.812 5.131 4.320 -0.002 0.000 0.296 44 A C -1.777 175.904 177.584 0.161 0.000 1.094 44 A CA -0.814 51.105 52.037 -0.198 0.000 0.718 44 A CB 1.974 20.651 19.000 -0.539 0.000 1.307 44 A HN 0.479 nan 8.150 nan 0.000 0.408 45 I N 0.943 121.581 120.570 0.114 0.000 2.441 45 I HA 0.535 4.704 4.170 -0.002 0.000 0.295 45 I C -0.008 176.137 176.117 0.047 0.000 0.994 45 I CA -0.543 60.841 61.300 0.140 0.000 1.144 45 I CB 1.605 39.720 38.000 0.190 0.000 1.314 45 I HN 0.507 nan 8.210 nan 0.000 0.445 46 K N 3.086 123.515 120.400 0.049 0.000 2.378 46 K HA 0.646 4.966 4.320 -0.002 0.000 0.252 46 K C -0.425 176.193 176.600 0.031 0.000 0.931 46 K CA -0.515 55.786 56.287 0.023 0.000 0.794 46 K CB 2.425 34.931 32.500 0.011 0.000 1.181 46 K HN 0.808 nan 8.250 nan 0.000 0.425 47 T N 1.038 115.607 114.554 0.024 0.000 2.952 47 T HA 0.296 4.645 4.350 -0.002 0.000 0.286 47 T C 0.909 175.618 174.700 0.015 0.000 1.024 47 T CA -0.213 61.903 62.100 0.026 0.000 1.029 47 T CB 1.508 70.395 68.868 0.031 0.000 1.094 47 T HN 0.598 nan 8.240 nan 0.000 0.515 48 T N 2.364 116.927 114.554 0.015 0.000 3.086 48 T HA 0.209 4.558 4.350 -0.002 0.000 0.250 48 T C 0.331 175.027 174.700 -0.006 0.000 1.074 48 T CA 0.106 62.210 62.100 0.006 0.000 0.988 48 T CB -0.140 68.733 68.868 0.009 0.000 0.988 48 T HN 0.330 nan 8.240 nan 0.000 0.530 49 N N 0.699 119.395 118.700 -0.007 0.000 2.732 49 N HA 0.218 4.957 4.740 -0.002 0.000 0.247 49 N C 0.737 176.234 175.510 -0.021 0.000 1.305 49 N CA 0.076 53.109 53.050 -0.028 0.000 0.762 49 N CB 0.851 39.305 38.487 -0.055 0.000 1.361 49 N HN 0.170 nan 8.380 nan 0.000 0.545 50 M N 1.186 120.777 119.600 -0.016 0.000 2.539 50 M HA -0.058 4.421 4.480 -0.002 0.000 0.261 50 M C 2.235 178.526 176.300 -0.014 0.000 1.069 50 M CA 2.096 57.390 55.300 -0.009 0.000 1.081 50 M CB -1.531 nan 32.600 nan 0.000 1.412 50 M HN 0.580 nan 8.290 nan 0.000 0.482 51 R N 0.138 120.622 120.500 -0.027 0.000 2.090 51 R HA 0.231 4.570 4.340 -0.002 0.000 0.219 51 R C 2.270 178.550 176.300 -0.032 0.000 1.100 51 R CA 1.464 57.547 56.100 -0.029 0.000 0.991 51 R CB -0.663 nan 30.300 nan 0.000 0.893 51 R HN 0.774 nan 8.270 nan 0.000 0.443 52 R N -0.542 119.923 120.500 -0.059 0.000 2.055 52 R HA 0.274 4.613 4.340 -0.002 0.000 0.221 52 R C 0.477 176.758 176.300 -0.032 0.000 1.154 52 R CA 0.353 56.406 56.100 -0.078 0.000 0.975 52 R CB -0.232 29.946 30.300 -0.203 0.000 0.869 52 R HN 0.364 nan 8.270 nan 0.000 0.437 53 L N 0.745 121.962 121.223 -0.010 0.000 2.466 53 L HA 0.272 4.611 4.340 -0.002 0.000 0.257 53 L C -0.334 176.558 176.870 0.036 0.000 1.189 53 L CA -0.250 54.610 54.840 0.034 0.000 0.813 53 L CB 1.380 43.481 42.059 0.069 0.000 1.118 53 L HN 0.167 nan 8.230 nan 0.000 0.471 54 S N 0.196 115.931 115.700 0.058 0.000 2.548 54 S HA 0.604 5.074 4.470 -0.002 0.000 0.278 54 S C -0.914 173.734 174.600 0.081 0.000 1.150 54 S CA -0.750 57.484 58.200 0.057 0.000 0.907 54 S CB 1.966 65.194 63.200 0.046 0.000 1.108 54 S HN 0.267 nan 8.310 nan 0.000 0.459 55 V N 1.546 121.505 119.914 0.076 0.000 2.914 55 V HA 0.837 4.956 4.120 -0.002 0.000 0.314 55 V C -1.295 174.854 176.094 0.092 0.000 1.084 55 V CA -0.589 61.770 62.300 0.098 0.000 0.963 55 V CB 2.209 34.095 31.823 0.105 0.000 1.025 55 V HN 1.008 nan 8.190 nan 0.000 0.432 56 D N 2.836 123.306 120.400 0.117 0.000 2.369 56 D HA 0.415 5.054 4.640 -0.002 0.000 0.212 56 D C -2.881 173.499 176.300 0.132 0.000 1.326 56 D CA -0.583 53.480 54.000 0.106 0.000 0.933 56 D CB 2.325 43.177 40.800 0.086 0.000 1.516 56 D HN 0.332 nan 8.370 nan 0.000 0.557 57 P HA 0.392 nan 4.420 nan 0.000 0.276 57 P C -2.358 175.049 177.300 0.180 0.000 1.261 57 P CA -1.267 61.919 63.100 0.143 0.000 0.800 57 P CB 0.909 32.721 31.700 0.187 0.000 1.066 58 P HA 0.192 nan 4.420 nan 0.000 0.282 58 P C -0.451 176.676 177.300 -0.288 0.000 1.327 58 P CA 0.230 63.324 63.100 -0.010 0.000 0.949 58 P CB 0.041 31.705 31.700 -0.060 0.000 1.445 59 C N -3.924 114.884 119.300 -0.820 0.000 3.224 59 C HA 0.880 5.339 4.460 -0.002 0.000 0.348 59 C C -0.207 173.651 174.990 -1.887 0.000 1.242 59 C CA -0.309 57.565 59.018 -1.906 0.000 1.180 59 C CB 1.381 28.036 27.740 -1.809 0.000 1.458 59 C HN 0.377 nan 8.230 nan 0.000 0.485 60 G N -0.301 107.136 108.800 -2.272 0.000 2.427 60 G HA2 0.858 4.817 3.960 -0.002 0.000 0.306 60 G HA3 0.858 4.817 3.960 -0.002 0.000 0.306 60 G C -1.449 173.169 174.900 -0.471 0.000 1.280 60 G CA 0.173 44.758 45.100 -0.858 0.000 0.837 60 G HN 2.268 nan 8.290 nan 0.000 0.482 61 V N -2.074 117.943 119.914 0.173 0.000 2.789 61 V HA 0.873 4.992 4.120 -0.002 0.000 0.311 61 V C -1.109 175.221 176.094 0.393 0.000 1.073 61 V CA -1.011 61.513 62.300 0.374 0.000 0.921 61 V CB 1.762 33.827 31.823 0.402 0.000 1.009 61 V HN 0.769 nan 8.190 nan 0.000 0.426 62 L N 2.801 124.249 121.223 0.375 0.000 2.406 62 L HA 0.562 4.901 4.340 -0.002 0.000 0.270 62 L C -0.150 176.812 176.870 0.154 0.000 0.982 62 L CA 0.086 55.075 54.840 0.248 0.000 0.843 62 L CB 1.392 43.589 42.059 0.231 0.000 1.225 62 L HN 0.742 nan 8.230 nan 0.000 0.412 63 D N 5.824 126.292 120.400 0.112 0.000 2.472 63 D HA 0.088 4.727 4.640 -0.002 0.000 0.237 63 D C -2.193 174.139 176.300 0.054 0.000 1.141 63 D CA -0.653 53.390 54.000 0.073 0.000 0.875 63 D CB 0.803 41.637 40.800 0.057 0.000 1.192 63 D HN 0.238 nan 8.370 nan 0.000 0.450 64 P HA -0.074 nan 4.420 nan 0.000 0.263 64 P C -0.017 177.291 177.300 0.013 0.000 1.175 64 P CA 0.346 63.462 63.100 0.027 0.000 0.761 64 P CB 0.324 32.038 31.700 0.024 0.000 0.794 65 K N -1.550 118.848 120.400 -0.002 0.000 3.446 65 K HA -0.228 4.091 4.320 -0.002 0.000 0.312 65 K C 0.335 176.928 176.600 -0.012 0.000 1.329 65 K CA 1.076 57.356 56.287 -0.012 0.000 0.935 65 K CB -1.006 31.491 32.500 -0.005 0.000 1.281 65 K HN 0.670 nan 8.250 nan 0.000 0.457 66 E N 1.370 121.568 120.200 -0.005 0.000 2.214 66 E HA 0.334 4.683 4.350 -0.002 0.000 0.274 66 E C -0.845 175.740 176.600 -0.024 0.000 0.977 66 E CA -0.701 55.700 56.400 0.002 0.000 0.827 66 E CB 1.047 30.767 29.700 0.034 0.000 1.130 66 E HN 0.071 nan 8.360 nan 0.000 0.394 67 K N 1.706 122.090 120.400 -0.026 0.000 2.267 67 K HA 0.591 4.910 4.320 -0.002 0.000 0.246 67 K C -1.507 175.066 176.600 -0.045 0.000 0.954 67 K CA -0.947 55.305 56.287 -0.059 0.000 0.824 67 K CB 2.442 34.907 32.500 -0.059 0.000 1.167 67 K HN 0.287 nan 8.250 nan 0.000 0.431 68 V N 2.659 122.516 119.914 -0.095 0.000 2.925 68 V HA 0.499 4.618 4.120 -0.002 0.000 0.311 68 V C -1.936 174.085 176.094 -0.120 0.000 1.104 68 V CA -0.949 61.303 62.300 -0.080 0.000 0.954 68 V CB 2.081 33.885 31.823 -0.032 0.000 1.022 68 V HN 0.537 nan 8.190 nan 0.000 0.427 69 L N 6.443 127.618 121.223 -0.080 0.000 2.342 69 L HA 0.740 5.079 4.340 -0.002 0.000 0.276 69 L C -0.440 176.394 176.870 -0.060 0.000 0.997 69 L CA -0.145 54.641 54.840 -0.091 0.000 0.838 69 L CB 1.462 43.453 42.059 -0.113 0.000 1.224 69 L HN 0.758 nan 8.230 nan 0.000 0.416 70 M N 3.724 123.309 119.600 -0.025 0.000 2.436 70 M HA 0.829 5.308 4.480 -0.002 0.000 0.331 70 M C -0.081 176.338 176.300 0.198 0.000 1.135 70 M CA -0.665 54.674 55.300 0.065 0.000 0.987 70 M CB 1.876 34.519 32.600 0.072 0.000 1.687 70 M HN 0.514 nan 8.290 nan 0.000 0.445 71 A N 2.806 125.797 122.820 0.286 0.000 2.478 71 A HA 0.624 4.943 4.320 -0.002 0.000 0.327 71 A C -0.064 177.663 177.584 0.238 0.000 1.431 71 A CA -0.721 51.595 52.037 0.465 0.000 1.014 71 A CB -0.226 19.047 19.000 0.455 0.000 1.143 71 A HN 0.721 nan 8.150 nan 0.000 0.532 72 V N 1.608 121.652 119.914 0.218 0.000 3.185 72 V HA 0.540 4.659 4.120 -0.002 0.000 0.305 72 V C 0.890 177.089 176.094 0.175 0.000 1.090 72 V CA -0.021 62.399 62.300 0.200 0.000 1.107 72 V CB 1.461 33.439 31.823 0.257 0.000 1.061 72 V HN 0.857 nan 8.190 nan 0.000 0.480 73 S N 0.797 116.577 115.700 0.134 0.000 2.536 73 S HA 0.479 4.948 4.470 -0.002 0.000 0.271 73 S C -1.225 173.374 174.600 -0.003 0.000 1.134 73 S CA -0.504 57.737 58.200 0.069 0.000 0.897 73 S CB 1.478 64.713 63.200 0.058 0.000 1.094 73 S HN 0.985 nan 8.310 nan 0.000 0.473 74 C N 3.888 123.143 119.300 -0.075 0.000 2.369 74 C HA 0.693 5.152 4.460 -0.002 0.000 0.322 74 C C -0.151 174.846 174.990 0.011 0.000 1.258 74 C CA -0.456 58.483 59.018 -0.132 0.000 1.487 74 C CB 0.250 27.721 27.740 -0.448 0.000 2.165 74 C HN 1.010 nan 8.230 nan 0.000 0.483 75 D N 2.015 122.449 120.400 0.058 0.000 2.411 75 D HA 0.370 5.009 4.640 -0.002 0.000 0.251 75 D C 0.364 176.786 176.300 0.203 0.000 1.201 75 D CA 0.468 54.529 54.000 0.100 0.000 0.996 75 D CB 1.300 42.139 40.800 0.065 0.000 1.101 75 D HN 0.733 nan 8.370 nan 0.000 0.504 76 T N -0.949 113.687 114.554 0.137 0.000 2.918 76 T HA 0.515 4.864 4.350 -0.002 0.000 0.302 76 T C -0.275 174.544 174.700 0.199 0.000 1.045 76 T CA -0.374 61.793 62.100 0.112 0.000 1.114 76 T CB -0.044 68.848 68.868 0.040 0.000 0.965 76 T HN 0.345 nan 8.240 nan 0.000 0.540 77 F N -0.178 119.759 119.950 -0.022 0.000 2.725 77 F HA 0.539 5.066 4.527 -0.001 0.000 0.309 77 F C -1.426 174.334 175.800 -0.067 0.000 1.132 77 F CA -1.470 56.486 58.000 -0.072 0.000 0.957 77 F CB 0.720 39.634 39.000 -0.143 0.000 1.286 77 F HN 0.395 nan 8.300 nan 0.000 0.440 78 N N 1.852 120.591 118.700 0.065 0.000 2.402 78 N HA 0.453 5.192 4.740 -0.002 0.000 0.252 78 N C 0.679 176.212 175.510 0.038 0.000 1.118 78 N CA 0.443 53.481 53.050 -0.021 0.000 0.945 78 N CB 1.662 40.161 38.487 0.021 0.000 1.147 78 N HN 0.871 nan 8.380 nan 0.000 0.495 79 A N 2.458 125.193 122.820 -0.143 0.000 2.119 79 A HA 0.024 4.343 4.320 -0.002 0.000 0.217 79 A C 1.985 179.577 177.584 0.014 0.000 1.153 79 A CA 1.334 53.342 52.037 -0.048 0.000 0.692 79 A CB -0.223 18.660 19.000 -0.196 0.000 0.799 79 A HN 0.634 nan 8.150 nan 0.000 0.458 80 A N 0.044 122.869 122.820 0.009 0.000 1.835 80 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 80 A C 2.528 180.119 177.584 0.013 0.000 1.199 80 A CA 2.643 54.688 52.037 0.014 0.000 0.615 80 A CB -1.539 17.466 19.000 0.009 0.000 0.838 80 A HN 0.785 nan 8.150 nan 0.000 0.444 81 T N 0.148 114.710 114.554 0.013 0.000 2.759 81 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 81 T C 0.854 175.552 174.700 -0.004 0.000 1.042 81 T CA 1.404 63.509 62.100 0.008 0.000 1.140 81 T CB -0.655 68.220 68.868 0.011 0.000 0.864 81 T HN 0.722 nan 8.240 nan 0.000 0.455 82 E N 1.161 121.357 120.200 -0.006 0.000 2.267 82 E HA 0.466 4.815 4.350 -0.002 0.000 0.258 82 E C -0.352 176.198 176.600 -0.083 0.000 1.074 82 E CA -0.280 56.087 56.400 -0.056 0.000 0.915 82 E CB 0.346 29.983 29.700 -0.104 0.000 1.186 82 E HN 0.464 nan 8.360 nan 0.000 0.439 83 D N 1.242 121.580 120.400 -0.104 0.000 2.383 83 D HA 0.337 4.976 4.640 -0.002 0.000 0.252 83 D C 0.609 176.823 176.300 -0.143 0.000 1.166 83 D CA -0.187 53.761 54.000 -0.087 0.000 0.879 83 D CB 0.074 nan 40.800 nan 0.000 1.164 83 D HN 0.441 nan 8.370 nan 0.000 0.462 84 L N 0.220 121.393 121.223 -0.084 0.000 2.966 84 L HA 0.198 4.537 4.340 -0.002 0.000 0.262 84 L C 0.946 177.923 176.870 0.178 0.000 1.165 84 L CA -0.167 54.639 54.840 -0.057 0.000 0.978 84 L CB 0.226 42.205 42.059 -0.134 0.000 1.337 84 L HN 0.358 nan 8.230 nan 0.000 0.563 85 N N -0.811 117.939 118.700 0.083 0.000 2.254 85 N HA 0.021 4.760 4.740 -0.002 0.000 0.190 85 N C 1.059 176.603 175.510 0.057 0.000 1.107 85 N CA 0.172 53.269 53.050 0.079 0.000 0.869 85 N CB 0.074 38.589 38.487 0.047 0.000 0.983 85 N HN 0.103 nan 8.380 nan 0.000 0.487 86 N N 0.445 119.175 118.700 0.050 0.000 2.205 86 N HA 0.058 4.797 4.740 -0.002 0.000 0.201 86 N C -0.790 174.743 175.510 0.037 0.000 1.128 86 N CA 0.083 53.151 53.050 0.030 0.000 0.867 86 N CB 0.501 38.992 38.487 0.006 0.000 0.996 86 N HN 0.205 nan 8.380 nan 0.000 0.503 87 D N 0.846 121.295 120.400 0.083 0.000 2.339 87 D HA 0.298 4.937 4.640 -0.002 0.000 0.245 87 D C 0.490 176.801 176.300 0.018 0.000 1.115 87 D CA 0.369 54.410 54.000 0.070 0.000 0.917 87 D CB 1.509 42.399 40.800 0.150 0.000 1.192 87 D HN -0.046 nan 8.370 nan 0.000 0.428 88 R N 0.793 121.298 120.500 0.009 0.000 2.728 88 R HA 0.467 4.806 4.340 -0.002 0.000 0.274 88 R C -1.955 174.345 176.300 0.001 0.000 1.032 88 R CA -0.614 55.479 56.100 -0.012 0.000 0.866 88 R CB 1.168 31.466 30.300 -0.004 0.000 1.263 88 R HN 0.426 nan 8.270 nan 0.000 0.475 89 I N 1.801 122.366 120.570 -0.008 0.000 2.545 89 I HA 0.363 4.532 4.170 -0.002 0.000 0.292 89 I C -0.861 175.270 176.117 0.024 0.000 1.040 89 I CA -0.552 60.754 61.300 0.010 0.000 1.068 89 I CB 2.637 40.638 38.000 0.001 0.000 1.251 89 I HN 0.605 nan 8.210 nan 0.000 0.424 90 T N 6.854 121.436 114.554 0.046 0.000 2.824 90 T HA 0.615 4.964 4.350 -0.002 0.000 0.282 90 T C -0.275 174.493 174.700 0.113 0.000 0.993 90 T CA -0.421 61.724 62.100 0.075 0.000 0.967 90 T CB 1.623 70.533 68.868 0.070 0.000 0.960 90 T HN 0.258 nan 8.240 nan 0.000 0.441 91 I N 2.908 123.576 120.570 0.163 0.000 2.474 91 I HA 0.480 4.649 4.170 -0.002 0.000 0.294 91 I C -0.069 176.293 176.117 0.408 0.000 1.005 91 I CA -1.026 60.421 61.300 0.245 0.000 1.113 91 I CB 1.904 40.008 38.000 0.174 0.000 1.289 91 I HN 0.676 nan 8.210 nan 0.000 0.436 92 E N 5.544 126.007 120.200 0.438 0.000 2.222 92 E HA 0.638 4.987 4.350 -0.002 0.000 0.267 92 E C -1.574 175.535 176.600 0.847 0.000 0.884 92 E CA -0.861 55.858 56.400 0.531 0.000 0.764 92 E CB 1.915 31.819 29.700 0.340 0.000 1.169 92 E HN 0.651 nan 8.360 nan 0.000 0.413 93 W N 0.835 122.423 121.300 0.481 0.000 3.032 93 W HA 0.802 5.462 4.660 -0.001 0.000 0.341 93 W C -1.256 175.435 176.519 0.286 0.000 1.202 93 W CA -0.922 56.721 57.345 0.495 0.000 1.132 93 W CB 1.805 31.482 29.460 0.362 0.000 1.465 93 W HN 0.491 nan 8.180 nan 0.000 0.576 94 T N 1.547 116.249 114.554 0.246 0.000 2.893 94 T HA 0.220 4.569 4.350 -0.002 0.000 0.337 94 T C -1.145 173.556 174.700 0.002 0.000 1.587 94 T CA -0.788 61.263 62.100 -0.082 0.000 1.066 94 T CB 0.844 69.482 68.868 -0.383 0.000 1.414 94 T HN 0.589 nan 8.240 nan 0.000 0.488 95 N N 2.106 120.771 118.700 -0.059 0.000 2.395 95 N HA 0.096 4.835 4.740 -0.002 0.000 0.246 95 N C 0.085 175.454 175.510 -0.235 0.000 1.246 95 N CA 0.577 53.580 53.050 -0.077 0.000 0.879 95 N CB 0.805 39.240 38.487 -0.087 0.000 1.098 95 N HN 0.541 nan 8.380 nan 0.000 0.444 96 T N 2.790 117.170 114.554 -0.289 0.000 2.904 96 T HA 0.308 4.657 4.350 -0.002 0.000 0.290 96 T C -2.119 172.270 174.700 -0.517 0.000 1.018 96 T CA -0.942 60.776 62.100 -0.636 0.000 1.075 96 T CB 0.825 69.350 68.868 -0.571 0.000 0.986 96 T HN 0.330 nan 8.240 nan 0.000 0.523 97 P HA 0.213 nan 4.420 nan 0.000 0.280 97 P C -0.594 176.562 177.300 -0.240 0.000 1.244 97 P CA -0.613 62.260 63.100 -0.379 0.000 0.784 97 P CB 0.334 31.816 31.700 -0.363 0.000 0.913 98 D N 2.597 122.905 120.400 -0.153 0.000 3.304 98 D HA 0.006 4.645 4.640 -0.002 0.000 0.241 98 D C 1.517 177.771 176.300 -0.077 0.000 1.310 98 D CA 2.101 56.042 54.000 -0.098 0.000 0.884 98 D CB -0.470 40.288 40.800 -0.069 0.000 1.167 98 D HN 0.775 nan 8.370 nan 0.000 0.598 99 G N 1.392 110.152 108.800 -0.066 0.000 2.157 99 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.239 99 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.239 99 G C 0.542 175.427 174.900 -0.025 0.000 0.982 99 G CA 0.155 45.233 45.100 -0.037 0.000 0.650 99 G HN 0.870 nan 8.290 nan 0.000 0.527 100 A N -0.136 122.652 122.820 -0.055 0.000 2.448 100 A HA 0.791 5.110 4.320 -0.002 0.000 0.239 100 A C 0.949 178.560 177.584 0.046 0.000 1.080 100 A CA 1.336 53.367 52.037 -0.011 0.000 0.779 100 A CB 0.448 19.363 19.000 -0.142 0.000 1.026 100 A HN 2.123 nan 8.150 nan 0.000 0.499 101 A N 0.479 123.370 122.820 0.118 0.000 2.288 101 A HA 0.721 5.040 4.320 -0.002 0.000 0.328 101 A C 0.677 178.360 177.584 0.165 0.000 1.123 101 A CA -0.072 52.033 52.037 0.113 0.000 0.861 101 A CB 0.310 19.362 19.000 0.088 0.000 1.272 101 A HN 1.765 nan 8.150 nan 0.000 0.490 102 K N 1.644 122.120 120.400 0.127 0.000 2.086 102 K HA 0.382 4.701 4.320 -0.002 0.000 0.215 102 K C -0.165 176.518 176.600 0.137 0.000 1.207 102 K CA 0.327 56.696 56.287 0.138 0.000 1.206 102 K CB -0.889 nan 32.500 nan 0.000 1.253 102 K HN 0.571 nan 8.250 nan 0.000 0.234 103 Q N 0.566 120.480 119.800 0.191 0.000 2.429 103 Q HA 0.172 4.511 4.340 -0.002 0.000 0.247 103 Q C -1.500 174.570 176.000 0.116 0.000 0.915 103 Q CA -0.711 55.170 55.803 0.130 0.000 0.971 103 Q CB 0.979 29.756 28.738 0.065 0.000 1.468 103 Q HN 0.590 nan 8.270 nan 0.000 0.439 104 F N 1.863 121.738 119.950 -0.125 0.000 2.429 104 F HA 0.462 4.988 4.527 -0.001 0.000 0.348 104 F C -0.258 175.156 175.800 -0.644 0.000 1.109 104 F CA 0.054 57.816 58.000 -0.398 0.000 1.232 104 F CB 0.689 39.514 39.000 -0.293 0.000 1.157 104 F HN 0.213 nan 8.300 nan 0.000 0.564 105 R N 3.508 122.659 120.500 -2.249 0.000 2.502 105 R HA 0.535 4.874 4.340 -0.002 0.000 0.298 105 R C 0.934 176.195 176.300 -1.731 0.000 1.018 105 R CA -0.295 54.809 56.100 -1.660 0.000 0.899 105 R CB 0.612 30.087 30.300 -1.374 0.000 1.181 105 R HN 0.967 nan 8.270 nan 0.000 0.444 106 R N 1.714 121.670 120.500 -0.905 0.000 2.133 106 R HA -0.266 4.073 4.340 -0.002 0.000 0.245 106 R C 1.807 178.026 176.300 -0.136 0.000 1.137 106 R CA 2.749 58.642 56.100 -0.344 0.000 0.947 106 R CB -1.451 28.799 30.300 -0.083 0.000 0.865 106 R HN 0.908 nan 8.270 nan 0.000 0.437 107 E N -0.537 119.526 120.200 -0.227 0.000 2.370 107 E HA -0.240 4.109 4.350 -0.002 0.000 0.205 107 E C 1.711 178.334 176.600 0.039 0.000 1.037 107 E CA 1.203 57.551 56.400 -0.087 0.000 0.845 107 E CB -0.265 29.357 29.700 -0.131 0.000 0.753 107 E HN 0.840 nan 8.360 nan 0.000 0.507 108 W N -0.402 120.834 121.300 -0.106 0.000 2.595 108 W HA 0.051 4.710 4.660 -0.002 0.000 0.257 108 W C 1.439 177.799 176.519 -0.265 0.000 1.267 108 W CA 0.170 57.389 57.345 -0.211 0.000 1.300 108 W CB -0.764 28.497 29.460 -0.331 0.000 1.120 108 W HN 0.121 nan 8.180 nan 0.000 0.618 109 F N 0.821 120.851 119.950 0.133 0.000 2.187 109 F HA -0.123 4.403 4.527 -0.002 0.000 0.295 109 F C 1.652 177.490 175.800 0.063 0.000 1.091 109 F CA 1.183 59.247 58.000 0.107 0.000 1.308 109 F CB -1.078 37.991 39.000 0.115 0.000 1.030 109 F HN -0.333 nan 8.300 nan 0.000 0.487 110 Q N 0.548 120.457 119.800 0.182 0.000 2.307 110 Q HA 0.659 4.998 4.340 -0.002 0.000 0.259 110 Q C 0.144 176.182 176.000 0.063 0.000 0.998 110 Q CA -0.171 55.694 55.803 0.103 0.000 0.923 110 Q CB 0.501 29.283 28.738 0.073 0.000 1.196 110 Q HN 0.459 nan 8.270 nan 0.000 0.416 111 G N -0.620 108.205 108.800 0.040 0.000 2.325 111 G HA2 0.425 4.384 3.960 -0.002 0.000 0.295 111 G HA3 0.425 4.384 3.960 -0.002 0.000 0.295 111 G C -0.227 174.674 174.900 0.001 0.000 1.274 111 G CA 0.087 45.197 45.100 0.016 0.000 0.857 111 G HN 0.616 nan 8.290 nan 0.000 0.499 112 D N -0.642 119.750 120.400 -0.013 0.000 2.367 112 D HA 0.508 5.147 4.640 -0.002 0.000 0.207 112 D C 1.381 177.660 176.300 -0.035 0.000 1.034 112 D CA 1.165 55.154 54.000 -0.019 0.000 0.861 112 D CB 0.123 nan 40.800 nan 0.000 0.943 112 D HN 1.062 nan 8.370 nan 0.000 0.515 113 G N -0.886 107.884 108.800 -0.050 0.000 2.630 113 G HA2 0.494 4.453 3.960 -0.002 0.000 0.236 113 G HA3 0.494 4.453 3.960 -0.002 0.000 0.236 113 G C 0.535 175.385 174.900 -0.082 0.000 1.248 113 G CA 0.442 45.495 45.100 -0.079 0.000 0.844 113 G HN 0.982 nan 8.290 nan 0.000 0.588 114 M N 1.199 120.739 119.600 -0.101 0.000 2.162 114 M HA 0.580 5.059 4.480 -0.002 0.000 0.356 114 M C -0.135 176.069 176.300 -0.161 0.000 1.303 114 M CA -0.492 54.740 55.300 -0.113 0.000 1.116 114 M CB 0.628 nan 32.600 nan 0.000 1.632 114 M HN 0.488 nan 8.290 nan 0.000 0.469 115 V N 3.926 123.758 119.914 -0.136 0.000 2.483 115 V HA 0.656 4.775 4.120 -0.002 0.000 0.295 115 V C 0.193 176.131 176.094 -0.261 0.000 1.035 115 V CA -0.761 61.461 62.300 -0.130 0.000 0.896 115 V CB 1.754 33.623 31.823 0.077 0.000 0.986 115 V HN 1.084 nan 8.190 nan 0.000 0.447 116 R N 3.649 123.829 120.500 -0.532 0.000 2.778 116 R HA 0.740 5.079 4.340 -0.002 0.000 0.277 116 R C -0.676 175.230 176.300 -0.655 0.000 0.977 116 R CA -0.834 54.730 56.100 -0.894 0.000 0.950 116 R CB 1.876 31.146 30.300 -1.718 0.000 1.165 116 R HN 0.815 nan 8.270 nan 0.000 0.474 117 R N 1.783 122.088 120.500 -0.324 0.000 2.621 117 R HA 0.440 4.779 4.340 -0.002 0.000 0.284 117 R C -1.409 175.094 176.300 0.339 0.000 0.998 117 R CA -1.010 55.167 56.100 0.129 0.000 0.895 117 R CB 1.983 32.358 30.300 0.125 0.000 1.195 117 R HN 0.375 nan 8.270 nan 0.000 0.450 118 K N 2.472 123.141 120.400 0.449 0.000 2.426 118 K HA 0.308 4.627 4.320 -0.002 0.000 0.254 118 K C -1.190 175.500 176.600 0.149 0.000 0.936 118 K CA -0.824 55.633 56.287 0.284 0.000 0.801 118 K CB 1.519 34.154 32.500 0.224 0.000 1.139 118 K HN 0.563 nan 8.250 nan 0.000 0.424 119 N N 4.392 123.149 118.700 0.095 0.000 2.426 119 N HA 0.247 4.986 4.740 -0.002 0.000 0.257 119 N C -0.899 174.619 175.510 0.013 0.000 1.002 119 N CA -0.223 52.858 53.050 0.051 0.000 0.942 119 N CB 0.986 39.498 38.487 0.041 0.000 1.112 119 N HN 0.482 nan 8.380 nan 0.000 0.499 120 L N 4.991 126.208 121.223 -0.010 0.000 2.297 120 L HA 0.387 4.726 4.340 -0.002 0.000 0.277 120 L C -2.139 174.686 176.870 -0.075 0.000 1.040 120 L CA -1.647 53.162 54.840 -0.052 0.000 0.867 120 L CB 1.352 43.368 42.059 -0.072 0.000 1.244 120 L HN 0.155 nan 8.230 nan 0.000 0.433 121 P HA 0.191 nan 4.420 nan 0.000 0.274 121 P C -0.501 176.690 177.300 -0.182 0.000 1.237 121 P CA -0.295 62.748 63.100 -0.094 0.000 0.793 121 P CB 1.171 32.831 31.700 -0.067 0.000 0.977 122 I N 1.201 121.639 120.570 -0.220 0.000 2.353 122 I HA 0.336 4.505 4.170 -0.002 0.000 0.293 122 I C 0.669 176.536 176.117 -0.416 0.000 0.992 122 I CA -0.306 60.739 61.300 -0.425 0.000 1.268 122 I CB 0.831 38.593 38.000 -0.397 0.000 1.387 122 I HN 0.376 nan 8.210 nan 0.000 0.478 123 E N 5.151 125.046 120.200 -0.508 0.000 2.176 123 E HA 0.385 4.734 4.350 -0.002 0.000 0.267 123 E C -1.728 174.652 176.600 -0.366 0.000 0.893 123 E CA -0.636 55.578 56.400 -0.309 0.000 0.761 123 E CB 1.615 31.215 29.700 -0.167 0.000 1.133 123 E HN 0.341 nan 8.360 nan 0.000 0.409 124 Y N 2.665 123.027 120.300 0.104 0.000 2.353 124 Y HA 0.239 4.788 4.550 -0.002 0.000 0.340 124 Y C 0.257 176.289 175.900 0.220 0.000 0.972 124 Y CA -0.857 57.385 58.100 0.238 0.000 1.157 124 Y CB 0.900 39.485 38.460 0.209 0.000 1.157 124 Y HN 0.382 nan 8.280 nan 0.000 0.495 125 N N 4.256 123.177 118.700 0.368 0.000 2.439 125 N HA 0.342 5.082 4.740 -0.002 0.000 0.249 125 N C -0.886 174.774 175.510 0.250 0.000 1.003 125 N CA -0.115 53.076 53.050 0.236 0.000 0.942 125 N CB 0.463 39.044 38.487 0.156 0.000 1.115 125 N HN 0.614 nan 8.380 nan 0.000 0.505 126 L N 0.000 121.349 121.223 0.210 0.000 2.949 126 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 126 L CA 0.000 54.942 54.840 0.170 0.000 0.813 126 L CB 0.000 42.162 42.059 0.172 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502