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 1gxd_1_C DATA FIRST_RESID 1 DATA SEQUENCE cScSPVHPQQ AFcNADVVIR AKAVSEKEVD SGNDIYGNPI KRIQYEIKQI DATA SEQUENCE KMFKGPEKDI EFIYTAPSSA VcGVSLDVGG KKEYLIAGKA EGDGKMHITL DATA SEQUENCE cDFIVPWDTL STTQKKSLNH RYQMGcEcKI TRcPMIPcYI SSPDEcLWMD DATA SEQUENCE WVTEKNINGH QAKFFAcIKR SDGScAWYRG AAPPKQEFLD IE 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.124 174.090 0.056 0.000 1.270 1 c CA 0.000 56.362 56.329 0.055 0.000 1.963 1 c CB 0.000 42.548 42.510 0.064 0.000 2.134 2 S N 3.653 119.387 115.700 0.056 0.000 2.542 2 S HA 0.491 4.961 4.470 0.000 0.000 0.245 2 S C -0.415 174.225 174.600 0.067 0.000 1.325 2 S CA -0.440 57.796 58.200 0.060 0.000 1.176 2 S CB 0.619 63.850 63.200 0.052 0.000 1.045 2 S HN 0.967 nan 8.310 nan 0.000 0.481 3 c N 3.630 122.278 118.600 0.080 0.000 2.347 3 c HA 0.667 5.238 4.570 0.000 0.000 0.353 3 c C 1.005 175.157 174.090 0.104 0.000 1.273 3 c CA 0.037 56.420 56.329 0.089 0.000 1.861 3 c CB -0.135 42.434 42.510 0.099 0.000 2.420 3 c HN 0.961 nan 8.230 nan 0.000 0.542 4 S N 5.903 121.662 115.700 0.098 0.000 2.585 4 S HA 0.355 4.825 4.470 0.000 0.000 0.273 4 S C -2.288 172.404 174.600 0.153 0.000 1.339 4 S CA -0.346 57.920 58.200 0.111 0.000 1.028 4 S CB 0.581 63.832 63.200 0.086 0.000 0.906 4 S HN 0.720 nan 8.310 nan 0.000 0.528 5 P HA 0.460 nan 4.420 nan 0.000 0.279 5 P C -1.168 176.330 177.300 0.329 0.000 1.239 5 P CA -0.474 62.799 63.100 0.289 0.000 0.789 5 P CB 0.595 32.491 31.700 0.325 0.000 0.933 6 V N -1.251 118.863 119.914 0.335 0.000 3.147 6 V HA 0.442 4.562 4.120 0.000 0.000 0.299 6 V C -1.027 174.976 176.094 -0.151 0.000 1.302 6 V CA -1.042 61.339 62.300 0.135 0.000 1.015 6 V CB 1.610 33.450 31.823 0.029 0.000 1.086 6 V HN 0.593 nan 8.190 nan 0.000 0.437 7 H N 3.955 122.616 119.070 -0.682 0.000 2.646 7 H HA 0.494 5.051 4.556 0.000 0.000 0.325 7 H C -2.074 172.873 175.328 -0.635 0.000 1.075 7 H CA -1.347 54.173 56.048 -0.881 0.000 1.421 7 H CB 2.036 31.114 29.762 -1.140 0.000 1.461 7 H HN 0.501 nan 8.280 nan 0.000 0.525 8 P HA -0.217 nan 4.420 nan 0.000 0.228 8 P C 0.941 177.384 177.300 -1.428 0.000 1.143 8 P CA 1.203 63.548 63.100 -1.258 0.000 0.771 8 P CB 0.109 31.262 31.700 -0.913 0.000 0.764 9 Q N -0.854 118.225 119.800 -1.201 0.000 2.107 9 Q HA -0.128 4.212 4.340 0.000 0.000 0.195 9 Q C 2.041 177.731 176.000 -0.518 0.000 0.964 9 Q CA 0.741 55.862 55.803 -1.137 0.000 0.833 9 Q CB -0.244 28.257 28.738 -0.396 0.000 0.910 9 Q HN 0.102 nan 8.270 nan 0.000 0.465 10 Q N 0.372 119.968 119.800 -0.340 0.000 2.133 10 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 10 Q C 1.950 177.838 176.000 -0.187 0.000 0.991 10 Q CA 1.571 57.254 55.803 -0.200 0.000 0.867 10 Q CB -0.471 28.175 28.738 -0.153 0.000 0.911 10 Q HN 0.469 nan 8.270 nan 0.000 0.417 11 A N 0.598 123.238 122.820 -0.301 0.000 1.859 11 A HA -0.226 4.094 4.320 0.000 0.000 0.218 11 A C 1.856 179.405 177.584 -0.059 0.000 1.209 11 A CA 1.711 53.624 52.037 -0.207 0.000 0.639 11 A CB -1.207 17.487 19.000 -0.511 0.000 0.835 11 A HN 0.404 nan 8.150 nan 0.000 0.450 12 F N -0.469 119.345 119.950 -0.227 0.000 2.664 12 F HA -0.128 4.399 4.527 0.000 0.000 0.297 12 F C 1.899 177.681 175.800 -0.031 0.000 1.164 12 F CA 0.791 58.757 58.000 -0.057 0.000 1.472 12 F CB -0.063 38.942 39.000 0.008 0.000 1.108 12 F HN 0.301 nan 8.300 nan 0.000 0.596 13 c N -1.089 117.497 118.600 -0.023 0.000 2.406 13 c HA 0.104 4.674 4.570 0.000 0.000 0.343 13 c C 2.208 176.262 174.090 -0.061 0.000 1.397 13 c CA 0.225 56.530 56.329 -0.040 0.000 2.069 13 c CB -0.796 41.700 42.510 -0.024 0.000 2.374 13 c HN 0.323 nan 8.230 nan 0.000 0.545 14 N N 2.057 120.725 118.700 -0.052 0.000 2.457 14 N HA 0.146 4.886 4.740 0.000 0.000 0.180 14 N C 0.412 175.905 175.510 -0.028 0.000 1.050 14 N CA 0.553 53.582 53.050 -0.035 0.000 0.906 14 N CB -0.215 38.259 38.487 -0.023 0.000 0.968 14 N HN 0.511 nan 8.380 nan 0.000 0.445 15 A N 0.531 123.328 122.820 -0.038 0.000 2.363 15 A HA 0.200 4.520 4.320 0.000 0.000 0.270 15 A C 0.538 178.089 177.584 -0.055 0.000 1.121 15 A CA -0.545 51.480 52.037 -0.019 0.000 0.800 15 A CB 0.493 19.506 19.000 0.020 0.000 1.052 15 A HN 0.023 nan 8.150 nan 0.000 0.493 16 D N 0.719 121.106 120.400 -0.021 0.000 2.084 16 D HA -0.048 4.592 4.640 0.000 0.000 0.194 16 D C 0.587 176.864 176.300 -0.039 0.000 0.990 16 D CA 1.914 55.898 54.000 -0.027 0.000 0.826 16 D CB 0.039 40.840 40.800 0.001 0.000 0.971 16 D HN 0.326 nan 8.370 nan 0.000 0.453 17 V N 0.357 120.270 119.914 -0.003 0.000 2.841 17 V HA 0.439 4.559 4.120 0.000 0.000 0.310 17 V C -1.463 174.674 176.094 0.072 0.000 1.090 17 V CA -0.629 61.682 62.300 0.019 0.000 0.930 17 V CB 2.422 34.271 31.823 0.044 0.000 1.014 17 V HN -0.135 nan 8.190 nan 0.000 0.425 18 V N 7.562 127.554 119.914 0.131 0.000 2.525 18 V HA 0.704 4.824 4.120 0.000 0.000 0.299 18 V C -0.554 175.805 176.094 0.442 0.000 1.034 18 V CA -0.507 61.951 62.300 0.264 0.000 0.863 18 V CB 1.447 33.473 31.823 0.338 0.000 0.999 18 V HN 0.919 nan 8.190 nan 0.000 0.423 19 I N 2.542 123.340 120.570 0.379 0.000 3.066 19 I HA 0.651 4.821 4.170 0.000 0.000 0.307 19 I C -1.045 175.256 176.117 0.308 0.000 1.366 19 I CA -1.209 60.371 61.300 0.468 0.000 0.972 19 I CB 2.777 40.925 38.000 0.247 0.000 1.307 19 I HN 0.801 nan 8.210 nan 0.000 0.470 20 R N 3.290 123.963 120.500 0.288 0.000 2.204 20 R HA 0.863 5.203 4.340 0.000 0.000 0.341 20 R C -0.565 175.765 176.300 0.049 0.000 1.035 20 R CA -0.434 55.737 56.100 0.119 0.000 0.887 20 R CB 1.006 31.273 30.300 -0.054 0.000 1.114 20 R HN 0.823 nan 8.270 nan 0.000 0.473 21 A N 3.109 125.975 122.820 0.077 0.000 2.312 21 A HA 0.741 5.061 4.320 0.000 0.000 0.310 21 A C -0.793 176.840 177.584 0.081 0.000 1.139 21 A CA -0.812 51.253 52.037 0.047 0.000 0.886 21 A CB 1.507 20.528 19.000 0.035 0.000 1.350 21 A HN 0.810 nan 8.150 nan 0.000 0.479 22 K N -1.088 119.342 120.400 0.051 0.000 2.548 22 K HA 0.658 4.979 4.320 0.000 0.000 0.282 22 K C -1.600 175.022 176.600 0.038 0.000 1.006 22 K CA -0.386 55.947 56.287 0.077 0.000 0.892 22 K CB 1.972 34.514 32.500 0.071 0.000 1.499 22 K HN 1.074 nan 8.250 nan 0.000 0.433 23 A N 2.332 125.179 122.820 0.044 0.000 2.249 23 A HA 0.440 4.760 4.320 0.000 0.000 0.314 23 A C 0.391 178.031 177.584 0.093 0.000 1.290 23 A CA -0.670 51.425 52.037 0.096 0.000 0.893 23 A CB 0.945 20.042 19.000 0.161 0.000 1.165 23 A HN 0.444 nan 8.150 nan 0.000 0.530 24 V N 2.160 122.129 119.914 0.091 0.000 2.341 24 V HA 0.038 4.158 4.120 0.000 0.000 0.240 24 V C 1.011 177.146 176.094 0.068 0.000 1.035 24 V CA 1.905 64.247 62.300 0.069 0.000 1.033 24 V CB -0.137 31.724 31.823 0.062 0.000 0.678 24 V HN 0.973 nan 8.190 nan 0.000 0.464 25 S N 0.358 116.106 115.700 0.080 0.000 2.736 25 S HA 0.403 4.873 4.470 0.000 0.000 0.285 25 S C -0.670 173.941 174.600 0.019 0.000 1.163 25 S CA -0.750 57.476 58.200 0.043 0.000 1.025 25 S CB 1.214 64.432 63.200 0.031 0.000 1.030 25 S HN 0.633 nan 8.310 nan 0.000 0.486 26 E N 2.718 122.897 120.200 -0.034 0.000 2.480 26 E HA 0.035 4.385 4.350 0.000 0.000 0.258 26 E C -0.447 176.018 176.600 -0.226 0.000 0.984 26 E CA -0.376 55.919 56.400 -0.175 0.000 0.930 26 E CB 0.378 29.909 29.700 -0.282 0.000 0.936 26 E HN 0.295 nan 8.360 nan 0.000 0.466 27 K N 3.826 124.037 120.400 -0.314 0.000 2.081 27 K HA -0.009 4.311 4.320 0.000 0.000 0.230 27 K C -0.423 175.984 176.600 -0.321 0.000 1.199 27 K CA -0.098 55.969 56.287 -0.366 0.000 1.130 27 K CB -0.251 31.911 32.500 -0.563 0.000 1.386 27 K HN 0.608 nan 8.250 nan 0.000 0.280 28 E N 1.341 121.398 120.200 -0.238 0.000 3.622 28 E HA -0.165 4.185 4.350 0.000 0.000 0.240 28 E C -0.487 176.014 176.600 -0.164 0.000 0.889 28 E CA 0.237 56.523 56.400 -0.189 0.000 0.938 28 E CB -0.389 29.234 29.700 -0.128 0.000 0.871 28 E HN 0.164 nan 8.360 nan 0.000 0.576 29 V N 5.124 124.931 119.914 -0.178 0.000 3.036 29 V HA -0.247 3.874 4.120 0.000 0.000 0.283 29 V C 0.866 176.924 176.094 -0.059 0.000 1.064 29 V CA 1.266 63.502 62.300 -0.106 0.000 1.222 29 V CB -0.530 31.241 31.823 -0.088 0.000 0.785 29 V HN 0.679 nan 8.190 nan 0.000 0.433 30 D N 3.186 123.567 120.400 -0.031 0.000 2.564 30 D HA 0.528 5.168 4.640 0.000 0.000 0.273 30 D C 0.719 177.019 176.300 0.001 0.000 1.192 30 D CA 0.382 54.370 54.000 -0.020 0.000 1.080 30 D CB 1.210 41.996 40.800 -0.024 0.000 1.160 30 D HN 0.728 nan 8.370 nan 0.000 0.607 31 S N -1.201 114.499 115.700 -0.001 0.000 2.587 31 S HA 0.434 4.904 4.470 0.000 0.000 0.257 31 S C 0.567 175.174 174.600 0.012 0.000 1.397 31 S CA 0.256 58.458 58.200 0.005 0.000 0.983 31 S CB 0.158 63.358 63.200 0.001 0.000 0.885 31 S HN 0.782 nan 8.310 nan 0.000 0.556 32 G N 0.214 109.022 108.800 0.012 0.000 2.325 32 G HA2 0.484 4.444 3.960 0.000 0.000 0.295 32 G HA3 0.484 4.444 3.960 0.000 0.000 0.295 32 G C -1.798 173.111 174.900 0.015 0.000 1.274 32 G CA -0.773 44.336 45.100 0.014 0.000 0.857 32 G HN 0.948 nan 8.290 nan 0.000 0.499 33 N N -1.240 117.468 118.700 0.015 0.000 3.127 33 N HA 0.603 5.343 4.740 0.000 0.000 0.239 33 N C -1.633 173.885 175.510 0.013 0.000 1.407 33 N CA -0.392 52.668 53.050 0.018 0.000 0.891 33 N CB 2.919 41.415 38.487 0.015 0.000 1.447 33 N HN 0.738 nan 8.380 nan 0.000 0.507 34 D N -0.823 119.586 120.400 0.015 0.000 3.145 34 D HA 0.372 5.012 4.640 0.000 0.000 0.345 34 D C 0.885 177.178 176.300 -0.011 0.000 1.391 34 D CA -0.502 53.494 54.000 -0.005 0.000 0.930 34 D CB 0.373 41.165 40.800 -0.014 0.000 1.451 34 D HN 0.410 nan 8.370 nan 0.000 0.555 35 I N 0.529 121.060 120.570 -0.065 0.000 2.065 35 I HA -0.374 3.796 4.170 0.000 0.000 0.236 35 I C 2.020 178.129 176.117 -0.014 0.000 1.028 35 I CA 1.539 62.780 61.300 -0.097 0.000 1.299 35 I CB -0.488 37.368 38.000 -0.239 0.000 1.015 35 I HN 0.423 nan 8.210 nan 0.000 0.396 36 Y N 0.828 121.131 120.300 0.004 0.000 2.365 36 Y HA -0.149 4.402 4.550 0.000 0.000 0.287 36 Y C 1.956 177.857 175.900 0.003 0.000 1.162 36 Y CA 0.945 59.047 58.100 0.004 0.000 1.260 36 Y CB -0.922 37.541 38.460 0.004 0.000 0.976 36 Y HN 0.511 nan 8.280 nan 0.000 0.548 37 G N -0.699 108.189 108.800 0.146 0.000 2.698 37 G HA2 -0.260 3.700 3.960 0.000 0.000 0.200 37 G HA3 -0.260 3.700 3.960 0.000 0.000 0.200 37 G C 0.022 174.965 174.900 0.071 0.000 2.083 37 G CA -0.373 44.778 45.100 0.085 0.000 1.629 37 G HN 0.405 nan 8.290 nan 0.000 0.565 38 N N 3.378 122.126 118.700 0.080 0.000 1.989 38 N HA 0.058 4.798 4.740 0.000 0.000 0.288 38 N C -2.438 173.102 175.510 0.050 0.000 1.216 38 N CA 0.542 53.627 53.050 0.059 0.000 0.822 38 N CB -0.133 38.394 38.487 0.065 0.000 1.049 38 N HN 0.442 nan 8.380 nan 0.000 0.479 39 P HA 0.045 nan 4.420 nan 0.000 0.265 39 P C 0.347 177.665 177.300 0.031 0.000 1.187 39 P CA 0.278 63.394 63.100 0.027 0.000 0.766 39 P CB 0.515 32.226 31.700 0.019 0.000 0.820 40 I N 3.310 123.896 120.570 0.027 0.000 2.496 40 I HA 0.050 4.220 4.170 0.000 0.000 0.285 40 I C 1.089 177.225 176.117 0.032 0.000 1.080 40 I CA 0.094 61.412 61.300 0.030 0.000 1.404 40 I CB 0.213 38.228 38.000 0.026 0.000 1.403 40 I HN 0.150 nan 8.210 nan 0.000 0.539 41 K N 7.324 127.746 120.400 0.037 0.000 2.206 41 K HA 0.636 4.956 4.320 0.000 0.000 0.264 41 K C -0.740 175.889 176.600 0.049 0.000 0.967 41 K CA -0.937 55.369 56.287 0.033 0.000 0.844 41 K CB 1.705 34.221 32.500 0.027 0.000 1.099 41 K HN 0.377 nan 8.250 nan 0.000 0.441 42 R N 3.043 123.571 120.500 0.047 0.000 2.508 42 R HA 0.317 4.657 4.340 0.000 0.000 0.283 42 R C -0.544 175.769 176.300 0.023 0.000 1.120 42 R CA -0.687 55.459 56.100 0.078 0.000 0.958 42 R CB 1.126 31.511 30.300 0.143 0.000 1.215 42 R HN 0.631 nan 8.270 nan 0.000 0.427 43 I N 1.930 122.484 120.570 -0.027 0.000 2.696 43 I HA 0.181 4.351 4.170 0.000 0.000 0.284 43 I C 0.524 176.467 176.117 -0.288 0.000 1.129 43 I CA 0.202 61.391 61.300 -0.185 0.000 1.410 43 I CB 0.519 38.403 38.000 -0.194 0.000 1.399 43 I HN 0.462 nan 8.210 nan 0.000 0.579 44 Q N 4.667 124.138 119.800 -0.548 0.000 2.271 44 Q HA 0.416 4.756 4.340 0.000 0.000 0.268 44 Q C -2.133 173.446 176.000 -0.703 0.000 1.021 44 Q CA -0.587 54.757 55.803 -0.765 0.000 0.802 44 Q CB 2.113 30.367 28.738 -0.807 0.000 1.282 44 Q HN 0.538 nan 8.270 nan 0.000 0.431 45 Y N 1.133 121.228 120.300 -0.342 0.000 2.352 45 Y HA 0.264 4.814 4.550 0.001 0.000 0.339 45 Y C -0.118 175.832 175.900 0.084 0.000 0.992 45 Y CA -0.770 57.254 58.100 -0.126 0.000 1.100 45 Y CB 1.816 40.212 38.460 -0.107 0.000 1.192 45 Y HN 0.583 nan 8.280 nan 0.000 0.458 46 E N 4.492 124.873 120.200 0.302 0.000 2.180 46 E HA 0.415 4.765 4.350 0.000 0.000 0.283 46 E C -1.194 175.529 176.600 0.204 0.000 1.061 46 E CA -0.550 56.134 56.400 0.472 0.000 0.861 46 E CB 0.398 30.319 29.700 0.367 0.000 1.056 46 E HN 0.585 nan 8.360 nan 0.000 0.407 47 I N 1.392 122.000 120.570 0.064 0.000 2.846 47 I HA 0.551 4.721 4.170 0.000 0.000 0.307 47 I C -1.121 174.963 176.117 -0.055 0.000 1.053 47 I CA -1.003 60.301 61.300 0.006 0.000 1.050 47 I CB 1.897 39.905 38.000 0.013 0.000 1.239 47 I HN 0.240 nan 8.210 nan 0.000 0.439 48 K N 3.833 124.216 120.400 -0.029 0.000 2.521 48 K HA 0.345 4.665 4.320 0.000 0.000 0.248 48 K C -0.909 175.668 176.600 -0.038 0.000 0.978 48 K CA -0.411 55.850 56.287 -0.042 0.000 0.947 48 K CB 0.955 33.437 32.500 -0.030 0.000 1.165 48 K HN 0.757 nan 8.250 nan 0.000 0.445 49 Q N 6.349 126.123 119.800 -0.044 0.000 2.295 49 Q HA 0.125 4.465 4.340 0.000 0.000 0.259 49 Q C 0.149 176.118 176.000 -0.052 0.000 0.976 49 Q CA -0.098 55.686 55.803 -0.032 0.000 0.923 49 Q CB 0.758 29.482 28.738 -0.023 0.000 1.185 49 Q HN 0.864 nan 8.270 nan 0.000 0.410 50 I N 2.669 123.201 120.570 -0.063 0.000 2.141 50 I HA -0.075 4.095 4.170 0.000 0.000 0.236 50 I C 1.136 177.194 176.117 -0.099 0.000 1.071 50 I CA 1.188 62.430 61.300 -0.096 0.000 1.345 50 I CB -0.048 37.861 38.000 -0.153 0.000 1.066 50 I HN 0.576 nan 8.210 nan 0.000 0.406 51 K N 0.283 120.624 120.400 -0.099 0.000 2.495 51 K HA 0.476 4.797 4.320 0.000 0.000 0.268 51 K C -1.368 175.102 176.600 -0.218 0.000 1.008 51 K CA -0.717 55.448 56.287 -0.204 0.000 0.882 51 K CB 2.776 35.073 32.500 -0.339 0.000 1.443 51 K HN -0.067 nan 8.250 nan 0.000 0.447 52 M N 2.594 122.008 119.600 -0.310 0.000 2.364 52 M HA 0.452 4.932 4.480 0.000 0.000 0.334 52 M C -1.756 174.345 176.300 -0.331 0.000 1.107 52 M CA -0.631 54.571 55.300 -0.164 0.000 0.988 52 M CB 0.813 33.374 32.600 -0.064 0.000 1.673 52 M HN 0.466 nan 8.290 nan 0.000 0.441 53 F N 4.944 124.995 119.950 0.169 0.000 2.445 53 F HA 0.545 5.072 4.527 0.000 0.000 0.348 53 F C 0.223 176.108 175.800 0.142 0.000 1.125 53 F CA -0.566 57.622 58.000 0.313 0.000 0.983 53 F CB 1.129 40.476 39.000 0.578 0.000 1.198 53 F HN 0.736 nan 8.300 nan 0.000 0.436 54 K N 1.579 122.089 120.400 0.183 0.000 1.129 54 K HA -0.028 4.293 4.320 0.000 0.000 0.768 54 K C 0.297 176.882 176.600 -0.026 0.000 1.987 54 K CA 0.746 56.996 56.287 -0.061 0.000 1.235 54 K CB -0.891 31.315 32.500 -0.490 0.000 2.286 54 K HN 1.571 nan 8.250 nan 0.000 0.408 55 G N -0.175 108.589 108.800 -0.061 0.000 2.856 55 G HA2 -0.154 3.807 3.960 0.000 0.000 0.674 55 G HA3 -0.154 3.807 3.960 0.000 0.000 0.674 55 G C -2.531 172.365 174.900 -0.007 0.000 1.519 55 G CA -0.156 44.930 45.100 -0.024 0.000 0.940 55 G HN 0.503 nan 8.290 nan 0.000 0.564 56 P HA 0.245 nan 4.420 nan 0.000 0.272 56 P C 1.067 178.368 177.300 0.001 0.000 1.223 56 P CA -0.281 62.819 63.100 -0.000 0.000 0.784 56 P CB 0.530 32.232 31.700 0.003 0.000 0.923 57 E N 1.487 121.686 120.200 -0.002 0.000 2.150 57 E HA -0.141 4.209 4.350 0.000 0.000 0.193 57 E C -0.008 176.589 176.600 -0.006 0.000 0.985 57 E CA 0.921 57.317 56.400 -0.006 0.000 0.814 57 E CB -0.305 29.390 29.700 -0.008 0.000 0.752 57 E HN 0.525 nan 8.360 nan 0.000 0.466 58 K N 3.023 123.422 120.400 -0.001 0.000 1.985 58 K HA 0.018 4.338 4.320 0.000 0.000 0.234 58 K C -0.762 175.839 176.600 0.000 0.000 1.140 58 K CA 0.067 56.354 56.287 0.000 0.000 1.141 58 K CB -0.482 32.022 32.500 0.007 0.000 1.165 58 K HN 0.116 nan 8.250 nan 0.000 0.301 59 D N 1.929 122.323 120.400 -0.011 0.000 2.629 59 D HA -0.107 4.533 4.640 0.000 0.000 0.228 59 D C 0.410 176.697 176.300 -0.022 0.000 1.127 59 D CA 0.397 54.386 54.000 -0.017 0.000 0.855 59 D CB 0.476 41.257 40.800 -0.033 0.000 1.180 59 D HN 0.202 nan 8.370 nan 0.000 0.484 60 I N 2.678 123.242 120.570 -0.009 0.000 2.587 60 I HA -0.049 4.122 4.170 0.000 0.000 0.284 60 I C 1.278 177.342 176.117 -0.088 0.000 1.134 60 I CA 0.565 61.861 61.300 -0.006 0.000 1.410 60 I CB 0.158 38.180 38.000 0.036 0.000 1.392 60 I HN 0.578 nan 8.210 nan 0.000 0.545 61 E N 4.695 124.791 120.200 -0.174 0.000 2.290 61 E HA 0.164 4.515 4.350 0.000 0.000 0.197 61 E C -0.701 175.446 176.600 -0.755 0.000 0.948 61 E CA 0.615 56.704 56.400 -0.517 0.000 0.895 61 E CB 0.450 29.724 29.700 -0.710 0.000 0.865 61 E HN 0.405 nan 8.360 nan 0.000 0.486 62 F N 0.837 120.842 119.950 0.092 0.000 2.581 62 F HA 0.370 4.897 4.527 0.001 0.000 0.311 62 F C -0.232 175.613 175.800 0.075 0.000 1.113 62 F CA -1.248 56.776 58.000 0.041 0.000 0.935 62 F CB 1.337 40.335 39.000 -0.003 0.000 1.232 62 F HN -0.227 nan 8.300 nan 0.000 0.445 63 I N 2.248 122.927 120.570 0.181 0.000 2.566 63 I HA 0.385 4.555 4.170 0.000 0.000 0.303 63 I C -0.868 175.247 176.117 -0.003 0.000 0.983 63 I CA -0.922 60.479 61.300 0.167 0.000 1.235 63 I CB 1.204 39.262 38.000 0.096 0.000 1.386 63 I HN 0.518 nan 8.210 nan 0.000 0.494 64 Y N 1.203 121.543 120.300 0.067 0.000 2.512 64 Y HA 0.564 5.115 4.550 0.000 0.000 0.348 64 Y C 0.332 176.025 175.900 -0.345 0.000 0.990 64 Y CA -0.695 57.381 58.100 -0.040 0.000 1.033 64 Y CB 2.258 40.720 38.460 0.004 0.000 1.259 64 Y HN 0.590 nan 8.280 nan 0.000 0.461 65 T N 0.579 115.047 114.554 -0.143 0.000 2.932 65 T HA 0.760 5.110 4.350 0.000 0.000 0.318 65 T C -0.824 173.908 174.700 0.054 0.000 1.265 65 T CA -0.455 61.462 62.100 -0.306 0.000 1.036 65 T CB 0.792 69.620 68.868 -0.066 0.000 1.209 65 T HN 1.002 nan 8.240 nan 0.000 0.484 66 A N 4.876 127.859 122.820 0.271 0.000 2.583 66 A HA 0.412 4.732 4.320 0.000 0.000 0.231 66 A C -1.344 176.312 177.584 0.120 0.000 1.065 66 A CA -0.367 51.811 52.037 0.235 0.000 0.760 66 A CB -0.592 18.537 19.000 0.215 0.000 1.001 66 A HN 0.755 nan 8.150 nan 0.000 0.509 67 P HA -0.097 nan 4.420 nan 0.000 0.208 67 P C 0.842 178.172 177.300 0.048 0.000 1.189 67 P CA 1.673 64.807 63.100 0.055 0.000 0.931 67 P CB -0.010 31.720 31.700 0.051 0.000 0.783 68 S N -1.847 113.884 115.700 0.053 0.000 2.541 68 S HA 0.288 4.758 4.470 0.000 0.000 0.283 68 S C 1.573 176.206 174.600 0.054 0.000 1.196 68 S CA -0.023 58.204 58.200 0.046 0.000 1.062 68 S CB 0.626 63.851 63.200 0.042 0.000 1.009 68 S HN 0.135 nan 8.310 nan 0.000 0.502 69 S N 4.498 120.227 115.700 0.047 0.000 2.380 69 S HA -0.192 4.278 4.470 0.000 0.000 0.229 69 S C 2.152 176.783 174.600 0.051 0.000 1.043 69 S CA 2.022 60.252 58.200 0.049 0.000 1.038 69 S CB -1.170 62.055 63.200 0.041 0.000 0.872 69 S HN 1.146 nan 8.310 nan 0.000 0.456 70 A N 0.959 123.806 122.820 0.045 0.000 1.915 70 A HA -0.138 4.183 4.320 0.000 0.000 0.220 70 A C 2.486 180.099 177.584 0.049 0.000 1.198 70 A CA 2.760 54.824 52.037 0.044 0.000 0.647 70 A CB -1.372 17.652 19.000 0.040 0.000 0.825 70 A HN 1.037 nan 8.150 nan 0.000 0.456 71 V N -5.319 114.628 119.914 0.054 0.000 2.446 71 V HA 0.110 4.230 4.120 0.000 0.000 0.244 71 V C 1.107 177.243 176.094 0.070 0.000 1.039 71 V CA 0.749 63.084 62.300 0.058 0.000 1.045 71 V CB -0.893 30.966 31.823 0.059 0.000 0.681 71 V HN 0.621 nan 8.190 nan 0.000 0.459 72 c N 1.434 120.083 118.600 0.083 0.000 2.544 72 c HA 0.458 5.029 4.570 0.000 0.000 0.389 72 c C 0.740 174.888 174.090 0.096 0.000 0.759 72 c CA -0.770 55.618 56.329 0.098 0.000 1.036 72 c CB -0.713 41.876 42.510 0.132 0.000 1.352 72 c HN 0.682 nan 8.230 nan 0.000 0.640 73 G N 1.380 110.223 108.800 0.071 0.000 2.444 73 G HA2 0.435 4.395 3.960 0.000 0.000 0.303 73 G HA3 0.435 4.395 3.960 0.000 0.000 0.303 73 G C 0.297 175.223 174.900 0.044 0.000 1.032 73 G CA 0.106 45.241 45.100 0.059 0.000 1.137 73 G HN 0.640 nan 8.290 nan 0.000 0.430 74 V N 2.770 122.707 119.914 0.039 0.000 3.095 74 V HA 0.086 4.206 4.120 0.000 0.000 0.388 74 V C 1.364 177.437 176.094 -0.035 0.000 1.286 74 V CA -0.362 61.928 62.300 -0.017 0.000 1.406 74 V CB -0.241 31.552 31.823 -0.049 0.000 1.363 74 V HN 0.705 nan 8.190 nan 0.000 0.532 75 S N 3.042 118.754 115.700 0.021 0.000 2.571 75 S HA 0.335 4.806 4.470 0.000 0.000 0.297 75 S C -0.251 174.318 174.600 -0.052 0.000 1.234 75 S CA -0.204 58.030 58.200 0.057 0.000 1.120 75 S CB -0.352 62.879 63.200 0.051 0.000 0.923 75 S HN 0.550 nan 8.310 nan 0.000 0.504 76 L N 2.652 123.797 121.223 -0.130 0.000 2.256 76 L HA 0.873 5.213 4.340 0.000 0.000 0.261 76 L C -0.551 176.259 176.870 -0.100 0.000 1.022 76 L CA -1.225 53.436 54.840 -0.298 0.000 0.828 76 L CB 1.041 42.614 42.059 -0.810 0.000 1.374 76 L HN 0.298 nan 8.230 nan 0.000 0.436 77 D N -0.335 120.023 120.400 -0.071 0.000 2.388 77 D HA 0.656 5.296 4.640 0.000 0.000 0.254 77 D C -0.460 175.875 176.300 0.058 0.000 1.111 77 D CA -0.260 53.763 54.000 0.038 0.000 0.993 77 D CB 1.991 42.834 40.800 0.071 0.000 1.118 77 D HN 0.446 nan 8.370 nan 0.000 0.502 78 V N -0.569 119.392 119.914 0.078 0.000 3.181 78 V HA 0.713 4.834 4.120 0.000 0.000 0.314 78 V C 1.367 177.498 176.094 0.062 0.000 1.173 78 V CA -0.131 62.217 62.300 0.080 0.000 1.052 78 V CB 1.013 32.885 31.823 0.082 0.000 1.123 78 V HN 0.817 nan 8.190 nan 0.000 0.454 79 G N 1.016 109.848 108.800 0.053 0.000 4.862 79 G HA2 -0.290 3.670 3.960 0.000 0.000 0.344 79 G HA3 -0.290 3.670 3.960 0.000 0.000 0.344 79 G C 1.389 176.315 174.900 0.044 0.000 1.365 79 G CA 1.262 46.386 45.100 0.041 0.000 1.066 79 G HN 2.006 nan 8.290 nan 0.000 0.808 80 G N 0.919 109.748 108.800 0.048 0.000 2.913 80 G HA2 -0.243 3.717 3.960 0.000 0.000 0.285 80 G HA3 -0.243 3.717 3.960 0.000 0.000 0.285 80 G C 0.880 175.808 174.900 0.046 0.000 1.081 80 G CA 2.460 47.590 45.100 0.050 0.000 0.784 80 G HN 2.049 nan 8.290 nan 0.000 0.705 81 K N -1.427 119.008 120.400 0.059 0.000 3.196 81 K HA -0.077 4.243 4.320 0.000 0.000 0.259 81 K C -0.167 176.453 176.600 0.033 0.000 1.221 81 K CA 0.563 56.875 56.287 0.043 0.000 0.785 81 K CB -1.324 31.188 32.500 0.020 0.000 1.411 81 K HN 0.530 nan 8.250 nan 0.000 0.513 82 K N 1.125 121.566 120.400 0.068 0.000 2.123 82 K HA 0.395 4.715 4.320 0.000 0.000 0.248 82 K C -0.178 176.391 176.600 -0.051 0.000 0.969 82 K CA -0.842 55.436 56.287 -0.016 0.000 0.882 82 K CB 1.072 33.551 32.500 -0.036 0.000 1.080 82 K HN 0.052 nan 8.250 nan 0.000 0.441 83 E N 0.756 120.827 120.200 -0.216 0.000 2.212 83 E HA 0.366 4.717 4.350 0.000 0.000 0.270 83 E C -1.420 174.955 176.600 -0.375 0.000 0.956 83 E CA -0.514 55.791 56.400 -0.158 0.000 0.825 83 E CB 0.906 30.483 29.700 -0.204 0.000 1.167 83 E HN 0.278 nan 8.360 nan 0.000 0.400 84 Y N 1.014 121.329 120.300 0.024 0.000 2.361 84 Y HA 0.245 4.795 4.550 0.001 0.000 0.328 84 Y C 0.166 176.083 175.900 0.029 0.000 1.044 84 Y CA -0.723 57.386 58.100 0.014 0.000 1.085 84 Y CB 1.165 39.588 38.460 -0.062 0.000 1.194 84 Y HN 0.446 nan 8.280 nan 0.000 0.438 85 L N 3.436 124.758 121.223 0.165 0.000 2.313 85 L HA 0.194 4.534 4.340 0.000 0.000 0.214 85 L C 0.603 177.543 176.870 0.117 0.000 1.119 85 L CA 0.804 55.732 54.840 0.147 0.000 0.809 85 L CB -0.207 41.921 42.059 0.115 0.000 0.933 85 L HN 0.645 nan 8.230 nan 0.000 0.449 86 I N 1.366 121.967 120.570 0.051 0.000 2.770 86 I HA -0.314 3.856 4.170 0.000 0.000 0.144 86 I C 0.740 176.921 176.117 0.107 0.000 0.891 86 I CA 0.618 61.943 61.300 0.041 0.000 2.752 86 I CB -0.714 37.296 38.000 0.016 0.000 0.585 86 I HN 0.274 nan 8.210 nan 0.000 0.353 87 A N 7.158 130.072 122.820 0.157 0.000 3.126 87 A HA 0.529 4.850 4.320 0.000 0.000 0.268 87 A C 0.967 178.630 177.584 0.132 0.000 1.605 87 A CA 0.177 52.311 52.037 0.162 0.000 1.305 87 A CB -0.553 18.568 19.000 0.200 0.000 1.160 87 A HN 0.870 nan 8.150 nan 0.000 0.609 88 G N 0.279 109.152 108.800 0.121 0.000 2.651 88 G HA2 0.306 4.267 3.960 0.000 0.000 0.260 88 G HA3 0.306 4.267 3.960 0.000 0.000 0.260 88 G C 0.249 175.220 174.900 0.119 0.000 1.216 88 G CA -0.700 44.480 45.100 0.134 0.000 0.913 88 G HN 0.712 nan 8.290 nan 0.000 0.535 89 K N 0.393 120.869 120.400 0.126 0.000 2.419 89 K HA 0.315 4.635 4.320 0.000 0.000 0.282 89 K C 0.456 177.109 176.600 0.089 0.000 1.056 89 K CA -0.208 56.132 56.287 0.088 0.000 1.035 89 K CB 0.006 32.547 32.500 0.067 0.000 0.921 89 K HN 0.442 nan 8.250 nan 0.000 0.472 90 A N 5.466 128.323 122.820 0.062 0.000 2.491 90 A HA 0.085 4.405 4.320 0.000 0.000 0.261 90 A C -0.565 177.046 177.584 0.044 0.000 1.101 90 A CA 0.023 52.093 52.037 0.055 0.000 0.772 90 A CB 0.089 19.111 19.000 0.037 0.000 1.043 90 A HN 0.864 nan 8.150 nan 0.000 0.501 91 E N 1.917 122.147 120.200 0.050 0.000 2.227 91 E HA 0.484 4.834 4.350 0.000 0.000 0.268 91 E C 0.454 177.069 176.600 0.025 0.000 0.907 91 E CA -0.835 55.581 56.400 0.028 0.000 0.786 91 E CB 1.582 31.291 29.700 0.014 0.000 1.191 91 E HN 0.820 nan 8.360 nan 0.000 0.411 92 G N 2.352 111.160 108.800 0.012 0.000 2.115 92 G HA2 -0.110 3.851 3.960 0.000 0.000 0.244 92 G HA3 -0.110 3.851 3.960 0.000 0.000 0.244 92 G C -0.048 174.867 174.900 0.025 0.000 1.105 92 G CA 0.298 45.406 45.100 0.014 0.000 0.893 92 G HN 0.687 nan 8.290 nan 0.000 0.443 93 D N 1.306 121.723 120.400 0.028 0.000 4.044 93 D HA -0.150 4.490 4.640 0.000 0.000 0.242 93 D C 1.422 177.756 176.300 0.057 0.000 1.076 93 D CA 1.789 55.810 54.000 0.036 0.000 1.171 93 D CB -1.084 39.741 40.800 0.041 0.000 0.866 93 D HN 1.716 nan 8.370 nan 0.000 0.413 94 G N 1.771 110.596 108.800 0.043 0.000 2.200 94 G HA2 -0.381 3.579 3.960 0.000 0.000 0.268 94 G HA3 -0.381 3.579 3.960 0.000 0.000 0.268 94 G C 0.312 175.290 174.900 0.130 0.000 0.986 94 G CA 1.208 46.339 45.100 0.051 0.000 0.677 94 G HN 0.541 nan 8.290 nan 0.000 0.532 95 K N 0.312 120.786 120.400 0.124 0.000 2.211 95 K HA 0.648 4.969 4.320 0.000 0.000 0.275 95 K C 0.453 177.135 176.600 0.137 0.000 1.024 95 K CA -0.143 56.235 56.287 0.151 0.000 0.887 95 K CB 1.105 33.623 32.500 0.030 0.000 1.084 95 K HN 0.549 nan 8.250 nan 0.000 0.463 96 M N 1.061 120.783 119.600 0.205 0.000 2.322 96 M HA 0.296 4.776 4.480 0.000 0.000 0.285 96 M C -1.581 174.857 176.300 0.231 0.000 1.119 96 M CA -0.858 54.549 55.300 0.178 0.000 0.953 96 M CB 2.062 34.745 32.600 0.138 0.000 1.701 96 M HN 0.492 nan 8.290 nan 0.000 0.479 97 H N 5.425 124.571 119.070 0.126 0.000 2.473 97 H HA 0.651 5.207 4.556 0.000 0.000 0.327 97 H C -1.306 174.087 175.328 0.108 0.000 1.105 97 H CA -0.509 55.621 56.048 0.138 0.000 1.280 97 H CB 1.367 31.188 29.762 0.099 0.000 1.450 97 H HN 0.938 nan 8.280 nan 0.000 0.492 98 I N 2.610 123.170 120.570 -0.016 0.000 2.354 98 I HA 0.313 4.483 4.170 0.000 0.000 0.286 98 I C -0.145 176.076 176.117 0.173 0.000 1.007 98 I CA -0.866 60.489 61.300 0.092 0.000 1.167 98 I CB 1.449 39.430 38.000 -0.032 0.000 1.320 98 I HN 0.395 nan 8.210 nan 0.000 0.458 99 T N 3.234 117.968 114.554 0.301 0.000 2.767 99 T HA 0.309 4.659 4.350 0.000 0.000 0.288 99 T C 1.146 175.931 174.700 0.141 0.000 0.963 99 T CA -0.786 61.470 62.100 0.260 0.000 1.019 99 T CB 2.128 71.113 68.868 0.194 0.000 0.923 99 T HN 0.753 nan 8.240 nan 0.000 0.468 100 L N 2.285 123.575 121.223 0.112 0.000 2.151 100 L HA -0.221 4.120 4.340 0.000 0.000 0.219 100 L C 2.546 179.469 176.870 0.087 0.000 1.083 100 L CA 1.908 56.794 54.840 0.078 0.000 0.782 100 L CB -0.589 41.513 42.059 0.072 0.000 0.891 100 L HN 1.020 nan 8.230 nan 0.000 0.439 101 c N 0.152 118.812 118.600 0.100 0.000 2.460 101 c HA -0.081 4.489 4.570 0.000 0.000 0.291 101 c C 1.089 175.249 174.090 0.117 0.000 1.493 101 c CA -0.212 56.178 56.329 0.102 0.000 1.748 101 c CB -1.389 41.175 42.510 0.091 0.000 1.656 101 c HN 0.425 nan 8.230 nan 0.000 0.576 102 D N -0.855 119.617 120.400 0.121 0.000 2.277 102 D HA 0.168 4.808 4.640 0.000 0.000 0.250 102 D C -0.424 175.977 176.300 0.169 0.000 1.032 102 D CA -0.581 53.505 54.000 0.144 0.000 0.947 102 D CB 0.695 41.578 40.800 0.138 0.000 1.159 102 D HN 0.243 nan 8.370 nan 0.000 0.460 103 F N 3.277 123.258 119.950 0.052 0.000 2.506 103 F HA 0.198 4.725 4.527 0.000 0.000 0.353 103 F C -0.457 175.379 175.800 0.060 0.000 1.194 103 F CA 0.097 58.123 58.000 0.043 0.000 1.048 103 F CB -0.597 38.414 39.000 0.019 0.000 1.160 103 F HN 0.126 nan 8.300 nan 0.000 0.598 104 I N 7.374 127.773 120.570 -0.284 0.000 2.497 104 I HA 0.360 4.531 4.170 0.000 0.000 0.284 104 I C -1.348 174.645 176.117 -0.207 0.000 1.060 104 I CA -0.898 60.261 61.300 -0.235 0.000 1.071 104 I CB 1.683 39.647 38.000 -0.060 0.000 1.216 104 I HN 0.256 nan 8.210 nan 0.000 0.442 105 V N 3.915 123.682 119.914 -0.244 0.000 2.808 105 V HA 0.565 4.685 4.120 0.000 0.000 0.308 105 V C -2.790 173.225 176.094 -0.131 0.000 1.099 105 V CA -2.462 59.748 62.300 -0.150 0.000 0.920 105 V CB 1.667 33.341 31.823 -0.249 0.000 1.014 105 V HN 0.368 nan 8.190 nan 0.000 0.425 106 P HA -0.061 nan 4.420 nan 0.000 0.265 106 P C 0.726 177.874 177.300 -0.253 0.000 1.187 106 P CA 0.220 63.026 63.100 -0.490 0.000 0.766 106 P CB 0.467 31.993 31.700 -0.290 0.000 0.820 107 W N 3.476 124.526 121.300 -0.416 0.000 2.305 107 W HA -0.253 4.407 4.660 0.000 0.000 0.308 107 W C 0.596 177.011 176.519 -0.174 0.000 1.226 107 W CA 1.841 59.039 57.345 -0.244 0.000 1.253 107 W CB -0.213 29.127 29.460 -0.199 0.000 1.146 107 W HN 0.385 nan 8.180 nan 0.000 0.507 108 D N -0.364 119.966 120.400 -0.117 0.000 2.263 108 D HA -0.164 4.477 4.640 0.000 0.000 0.208 108 D C 2.190 178.365 176.300 -0.209 0.000 0.971 108 D CA 2.129 56.034 54.000 -0.159 0.000 0.867 108 D CB -0.665 40.099 40.800 -0.059 0.000 0.929 108 D HN 0.301 nan 8.370 nan 0.000 0.492 109 T N -0.633 113.797 114.554 -0.207 0.000 2.674 109 T HA -0.118 4.232 4.350 0.000 0.000 0.265 109 T C 1.117 175.688 174.700 -0.215 0.000 1.039 109 T CA 0.143 62.141 62.100 -0.170 0.000 1.150 109 T CB -0.500 68.288 68.868 -0.133 0.000 0.864 109 T HN -0.090 nan 8.240 nan 0.000 0.427 110 L N 3.108 124.144 121.223 -0.312 0.000 2.506 110 L HA 0.243 4.583 4.340 0.000 0.000 0.281 110 L C 1.059 177.717 176.870 -0.355 0.000 1.228 110 L CA 0.131 54.767 54.840 -0.339 0.000 0.850 110 L CB 0.087 41.873 42.059 -0.455 0.000 1.110 110 L HN 0.570 nan 8.230 nan 0.000 0.496 111 S N 0.114 115.608 115.700 -0.343 0.000 2.693 111 S HA 0.257 4.727 4.470 0.000 0.000 0.276 111 S C 1.159 175.566 174.600 -0.321 0.000 1.192 111 S CA -0.300 57.693 58.200 -0.346 0.000 0.994 111 S CB 0.958 63.852 63.200 -0.510 0.000 1.012 111 S HN 0.627 nan 8.310 nan 0.000 0.550 112 T N 1.582 115.995 114.554 -0.235 0.000 2.802 112 T HA -0.151 4.200 4.350 0.000 0.000 0.269 112 T C 1.949 176.540 174.700 -0.182 0.000 1.062 112 T CA 2.275 64.275 62.100 -0.166 0.000 1.133 112 T CB -0.987 67.830 68.868 -0.085 0.000 0.852 112 T HN 0.942 nan 8.240 nan 0.000 0.485 113 T N -0.144 114.262 114.554 -0.245 0.000 2.939 113 T HA 0.037 4.388 4.350 0.000 0.000 0.254 113 T C 1.920 176.443 174.700 -0.296 0.000 1.041 113 T CA 0.461 62.420 62.100 -0.235 0.000 1.142 113 T CB -0.324 68.408 68.868 -0.227 0.000 0.874 113 T HN 0.334 nan 8.240 nan 0.000 0.452 114 Q N 1.305 120.903 119.800 -0.336 0.000 2.096 114 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 114 Q C 2.414 178.218 176.000 -0.326 0.000 0.982 114 Q CA 1.669 57.287 55.803 -0.309 0.000 0.850 114 Q CB -0.251 28.338 28.738 -0.249 0.000 0.901 114 Q HN 0.604 nan 8.270 nan 0.000 0.422 115 K N 0.559 120.759 120.400 -0.333 0.000 2.002 115 K HA -0.095 4.225 4.320 0.000 0.000 0.209 115 K C 1.879 178.362 176.600 -0.195 0.000 1.048 115 K CA 0.883 56.993 56.287 -0.295 0.000 0.930 115 K CB -0.053 32.271 32.500 -0.293 0.000 0.714 115 K HN -0.034 nan 8.250 nan 0.000 0.438 116 K N 1.174 121.470 120.400 -0.174 0.000 2.519 116 K HA -0.060 4.260 4.320 0.000 0.000 0.196 116 K C 1.799 178.270 176.600 -0.215 0.000 1.041 116 K CA 1.164 57.372 56.287 -0.132 0.000 0.954 116 K CB -0.107 32.331 32.500 -0.103 0.000 0.774 116 K HN 0.252 nan 8.250 nan 0.000 0.480 117 S N -0.131 115.334 115.700 -0.392 0.000 2.593 117 S HA 0.081 4.551 4.470 0.000 0.000 0.217 117 S C 1.849 176.093 174.600 -0.592 0.000 0.966 117 S CA -0.033 57.790 58.200 -0.628 0.000 0.914 117 S CB -0.197 62.213 63.200 -1.317 0.000 0.776 117 S HN 0.160 nan 8.310 nan 0.000 0.523 118 L N 1.808 122.783 121.223 -0.413 0.000 2.156 118 L HA -0.028 4.312 4.340 0.000 0.000 0.208 118 L C 2.347 179.122 176.870 -0.158 0.000 1.095 118 L CA 0.984 55.565 54.840 -0.431 0.000 0.770 118 L CB -0.525 41.420 42.059 -0.190 0.000 0.914 118 L HN 0.449 nan 8.230 nan 0.000 0.439 119 N N -1.602 117.103 118.700 0.009 0.000 2.220 119 N HA -0.105 4.636 4.740 0.000 0.000 0.182 119 N C 1.428 177.036 175.510 0.163 0.000 1.023 119 N CA 1.238 54.347 53.050 0.098 0.000 0.856 119 N CB 0.088 38.581 38.487 0.011 0.000 0.997 119 N HN 0.506 nan 8.380 nan 0.000 0.429 120 H N -0.477 118.575 119.070 -0.031 0.000 2.602 120 H HA 0.249 4.805 4.556 0.000 0.000 0.222 120 H C 1.648 176.950 175.328 -0.042 0.000 0.886 120 H CA -0.424 55.617 56.048 -0.012 0.000 1.008 120 H CB 1.551 31.299 29.762 -0.024 0.000 1.380 120 H HN -0.083 nan 8.280 nan 0.000 0.417 121 R N 0.525 121.025 120.500 -0.001 0.000 2.325 121 R HA -0.214 4.126 4.340 0.000 0.000 0.208 121 R C 1.742 178.040 176.300 -0.004 0.000 1.043 121 R CA 2.221 58.265 56.100 -0.093 0.000 0.829 121 R CB -0.504 29.653 30.300 -0.239 0.000 0.763 121 R HN 0.205 nan 8.270 nan 0.000 0.446 122 Y N 0.680 120.923 120.300 -0.094 0.000 2.108 122 Y HA -0.357 4.193 4.550 0.001 0.000 0.274 122 Y C 2.390 178.326 175.900 0.059 0.000 1.229 122 Y CA 1.965 60.037 58.100 -0.048 0.000 1.129 122 Y CB -1.066 37.301 38.460 -0.154 0.000 0.946 122 Y HN 0.385 nan 8.280 nan 0.000 0.509 123 Q N -0.302 119.667 119.800 0.283 0.000 2.443 123 Q HA -0.158 4.182 4.340 0.000 0.000 0.213 123 Q C 1.856 177.930 176.000 0.125 0.000 0.982 123 Q CA 1.362 57.343 55.803 0.296 0.000 0.894 123 Q CB -0.422 28.532 28.738 0.361 0.000 0.947 123 Q HN 0.586 nan 8.270 nan 0.000 0.480 124 M N -2.258 117.375 119.600 0.055 0.000 2.510 124 M HA 0.175 4.655 4.480 0.000 0.000 0.256 124 M C 0.989 177.282 176.300 -0.012 0.000 1.132 124 M CA 0.745 56.032 55.300 -0.022 0.000 1.105 124 M CB 0.675 33.218 32.600 -0.095 0.000 1.375 124 M HN 0.271 nan 8.290 nan 0.000 0.477 125 G N -1.747 107.068 108.800 0.025 0.000 3.690 125 G HA2 0.099 4.060 3.960 0.000 0.000 0.283 125 G HA3 0.099 4.060 3.960 0.000 0.000 0.283 125 G C 0.813 175.711 174.900 -0.005 0.000 1.057 125 G CA -0.249 44.850 45.100 -0.002 0.000 0.821 125 G HN 0.385 nan 8.290 nan 0.000 0.526 126 c N 0.079 118.688 118.600 0.014 0.000 2.464 126 c HA 0.061 4.631 4.570 0.000 0.000 0.278 126 c C 2.108 176.189 174.090 -0.015 0.000 1.375 126 c CA 0.337 56.668 56.329 0.004 0.000 1.761 126 c CB -0.204 42.321 42.510 0.025 0.000 1.944 126 c HN 0.580 nan 8.230 nan 0.000 0.509 127 E N -0.203 119.986 120.200 -0.018 0.000 2.461 127 E HA 0.010 4.360 4.350 0.000 0.000 0.196 127 E C 0.032 176.610 176.600 -0.037 0.000 1.129 127 E CA 0.011 56.396 56.400 -0.025 0.000 0.902 127 E CB -0.047 29.639 29.700 -0.025 0.000 0.963 127 E HN 0.632 nan 8.360 nan 0.000 0.503 128 c N 0.203 118.776 118.600 -0.045 0.000 2.707 128 c HA 0.400 4.970 4.570 0.000 0.000 0.313 128 c C 0.289 174.339 174.090 -0.066 0.000 1.209 128 c CA -1.119 55.170 56.329 -0.067 0.000 1.635 128 c CB 1.764 44.218 42.510 -0.094 0.000 2.206 128 c HN 0.205 nan 8.230 nan 0.000 0.485 129 K N 0.721 121.078 120.400 -0.072 0.000 2.240 129 K HA 0.751 5.072 4.320 0.000 0.000 0.237 129 K C -0.951 175.604 176.600 -0.075 0.000 1.027 129 K CA -0.455 55.799 56.287 -0.055 0.000 0.937 129 K CB 0.955 33.437 32.500 -0.030 0.000 1.171 129 K HN 0.505 nan 8.250 nan 0.000 0.479 130 I N 2.083 122.634 120.570 -0.032 0.000 2.714 130 I HA 0.050 4.220 4.170 0.000 0.000 0.274 130 I C -0.750 175.447 176.117 0.134 0.000 1.261 130 I CA -0.380 60.916 61.300 -0.006 0.000 1.008 130 I CB 1.623 39.554 38.000 -0.115 0.000 1.289 130 I HN 0.603 nan 8.210 nan 0.000 0.529 131 T N 4.476 119.123 114.554 0.156 0.000 2.946 131 T HA 0.035 4.385 4.350 0.000 0.000 0.312 131 T C 0.489 175.384 174.700 0.326 0.000 1.066 131 T CA 0.086 62.303 62.100 0.195 0.000 1.138 131 T CB 0.115 69.078 68.868 0.157 0.000 1.014 131 T HN 0.555 nan 8.240 nan 0.000 0.544 132 R N 1.483 122.142 120.500 0.266 0.000 2.338 132 R HA 0.516 4.856 4.340 0.000 0.000 0.317 132 R C -0.419 175.900 176.300 0.032 0.000 0.968 132 R CA -0.843 55.385 56.100 0.213 0.000 0.849 132 R CB 0.428 30.855 30.300 0.212 0.000 1.128 132 R HN 0.630 nan 8.270 nan 0.000 0.448 133 c N 6.196 124.775 118.600 -0.034 0.000 2.627 133 c HA 0.261 4.831 4.570 0.000 0.000 0.404 133 c C -1.072 172.945 174.090 -0.121 0.000 1.340 133 c CA -1.460 54.837 56.329 -0.053 0.000 1.758 133 c CB 0.136 42.612 42.510 -0.056 0.000 2.501 133 c HN 0.778 nan 8.230 nan 0.000 0.588 134 P HA 0.003 nan 4.420 nan 0.000 0.205 134 P C -0.054 177.153 177.300 -0.155 0.000 1.203 134 P CA 1.465 64.450 63.100 -0.193 0.000 0.926 134 P CB 0.005 31.634 31.700 -0.118 0.000 0.767 135 M N -1.118 118.439 119.600 -0.072 0.000 2.386 135 M HA 0.343 4.823 4.480 0.000 0.000 0.293 135 M C -0.864 175.423 176.300 -0.021 0.000 1.120 135 M CA -1.568 53.715 55.300 -0.028 0.000 0.909 135 M CB 0.846 33.435 32.600 -0.017 0.000 1.661 135 M HN -0.193 nan 8.290 nan 0.000 0.452 136 I N 3.845 124.403 120.570 -0.021 0.000 2.828 136 I HA 0.130 4.301 4.170 0.000 0.000 0.292 136 I C -2.118 173.986 176.117 -0.022 0.000 1.206 136 I CA -0.810 60.464 61.300 -0.044 0.000 1.420 136 I CB -0.530 37.447 38.000 -0.039 0.000 1.368 136 I HN 0.477 nan 8.210 nan 0.000 0.556 137 P HA 0.436 nan 4.420 nan 0.000 0.301 137 P C -0.989 176.251 177.300 -0.100 0.000 1.337 137 P CA -0.508 62.538 63.100 -0.091 0.000 0.889 137 P CB 1.532 33.201 31.700 -0.051 0.000 1.050 138 c N 1.338 119.782 118.600 -0.260 0.000 2.889 138 c HA 0.881 5.451 4.570 0.000 0.000 0.307 138 c C -1.150 172.720 174.090 -0.368 0.000 1.251 138 c CA -0.864 55.383 56.329 -0.137 0.000 1.593 138 c CB 0.575 43.067 42.510 -0.029 0.000 2.104 138 c HN 0.528 nan 8.230 nan 0.000 0.476 139 Y N -0.507 119.807 120.300 0.023 0.000 2.638 139 Y HA 0.832 5.383 4.550 0.000 0.000 0.339 139 Y C -0.095 175.833 175.900 0.046 0.000 1.084 139 Y CA -1.810 56.310 58.100 0.034 0.000 1.068 139 Y CB 1.125 39.598 38.460 0.023 0.000 1.294 139 Y HN 0.658 nan 8.280 nan 0.000 0.480 140 I N 0.465 121.171 120.570 0.226 0.000 2.534 140 I HA 0.228 4.399 4.170 0.000 0.000 0.288 140 I C 0.175 176.360 176.117 0.113 0.000 1.077 140 I CA -0.245 61.141 61.300 0.144 0.000 1.051 140 I CB 2.510 40.589 38.000 0.131 0.000 1.234 140 I HN 0.772 nan 8.210 nan 0.000 0.425 141 S N 3.788 119.532 115.700 0.073 0.000 2.541 141 S HA 0.047 4.517 4.470 0.000 0.000 0.219 141 S C 0.924 175.540 174.600 0.028 0.000 1.025 141 S CA 0.594 58.821 58.200 0.046 0.000 0.917 141 S CB 0.107 63.322 63.200 0.025 0.000 0.859 141 S HN 0.759 nan 8.310 nan 0.000 0.584 142 S N 2.483 118.193 115.700 0.017 0.000 2.558 142 S HA 0.175 4.645 4.470 0.000 0.000 0.288 142 S C -1.978 172.618 174.600 -0.006 0.000 1.318 142 S CA -0.660 57.541 58.200 0.002 0.000 1.056 142 S CB 0.411 63.608 63.200 -0.005 0.000 0.853 142 S HN 0.280 nan 8.310 nan 0.000 0.505 143 P HA -0.011 nan 4.420 nan 0.000 0.234 143 P C 0.596 177.871 177.300 -0.042 0.000 1.167 143 P CA 0.913 64.001 63.100 -0.019 0.000 0.763 143 P CB -0.063 31.628 31.700 -0.014 0.000 0.835 144 D N -1.890 118.481 120.400 -0.048 0.000 2.407 144 D HA 0.017 4.657 4.640 0.000 0.000 0.208 144 D C 0.291 176.529 176.300 -0.104 0.000 1.083 144 D CA 0.088 54.045 54.000 -0.073 0.000 0.844 144 D CB -0.217 40.549 40.800 -0.055 0.000 0.967 144 D HN 0.121 nan 8.370 nan 0.000 0.506 145 E N -0.172 119.977 120.200 -0.084 0.000 2.343 145 E HA 0.346 4.696 4.350 0.000 0.000 0.269 145 E C -0.835 175.654 176.600 -0.185 0.000 1.047 145 E CA -0.297 56.049 56.400 -0.090 0.000 0.874 145 E CB 1.403 31.092 29.700 -0.017 0.000 1.033 145 E HN 0.133 nan 8.360 nan 0.000 0.409 146 c N 3.508 121.962 118.600 -0.243 0.000 2.364 146 c HA 0.289 4.859 4.570 0.000 0.000 0.324 146 c C -0.505 173.722 174.090 0.227 0.000 1.234 146 c CA -1.016 54.980 56.329 -0.555 0.000 1.417 146 c CB 0.079 41.811 42.510 -1.296 0.000 2.101 146 c HN 0.685 nan 8.230 nan 0.000 0.466 147 L N 3.810 125.489 121.223 0.761 0.000 2.500 147 L HA 0.368 4.708 4.340 0.000 0.000 0.272 147 L C -0.713 176.543 176.870 0.643 0.000 1.149 147 L CA 0.561 55.770 54.840 0.614 0.000 0.897 147 L CB -0.060 42.230 42.059 0.385 0.000 1.178 147 L HN 0.803 nan 8.230 nan 0.000 0.473 148 W N 8.540 129.975 121.300 0.225 0.000 2.296 148 W HA 0.563 5.224 4.660 0.001 0.000 0.316 148 W C -1.264 175.280 176.519 0.040 0.000 1.022 148 W CA -1.621 55.780 57.345 0.093 0.000 1.324 148 W CB 1.317 30.848 29.460 0.119 0.000 1.227 148 W HN 0.593 nan 8.180 nan 0.000 0.409 149 M N 4.223 123.664 119.600 -0.266 0.000 2.746 149 M HA 0.338 4.818 4.480 0.000 0.000 0.209 149 M C -0.285 175.805 176.300 -0.351 0.000 1.077 149 M CA -0.331 54.780 55.300 -0.315 0.000 0.695 149 M CB 0.837 33.342 32.600 -0.158 0.000 1.416 149 M HN 0.061 nan 8.290 nan 0.000 0.459 150 D N 0.393 120.426 120.400 -0.610 0.000 2.213 150 D HA -0.046 4.594 4.640 0.000 0.000 0.205 150 D C 1.382 177.576 176.300 -0.177 0.000 0.961 150 D CA 0.922 54.733 54.000 -0.314 0.000 0.853 150 D CB 0.007 40.658 40.800 -0.248 0.000 0.967 150 D HN 0.693 nan 8.370 nan 0.000 0.496 151 W N 1.263 122.343 121.300 -0.368 0.000 2.325 151 W HA -0.211 4.450 4.660 0.000 0.000 0.299 151 W C 1.841 178.263 176.519 -0.161 0.000 1.215 151 W CA 0.925 58.136 57.345 -0.223 0.000 1.244 151 W CB -0.350 28.981 29.460 -0.214 0.000 1.140 151 W HN -0.105 nan 8.180 nan 0.000 0.523 152 V N 0.300 120.242 119.914 0.046 0.000 2.283 152 V HA -0.256 3.864 4.120 0.000 0.000 0.243 152 V C 2.229 178.281 176.094 -0.069 0.000 1.039 152 V CA 2.680 64.977 62.300 -0.005 0.000 1.016 152 V CB -0.612 31.188 31.823 -0.038 0.000 0.650 152 V HN 0.072 nan 8.190 nan 0.000 0.449 153 T N -0.542 113.958 114.554 -0.090 0.000 2.781 153 T HA 0.032 4.382 4.350 0.000 0.000 0.252 153 T C 0.379 175.029 174.700 -0.083 0.000 1.039 153 T CA 0.840 62.889 62.100 -0.085 0.000 1.147 153 T CB -0.015 68.805 68.868 -0.080 0.000 0.865 153 T HN 0.411 nan 8.240 nan 0.000 0.423 154 E N 0.432 120.584 120.200 -0.080 0.000 2.267 154 E HA 0.405 4.755 4.350 0.000 0.000 0.248 154 E C 0.206 176.708 176.600 -0.163 0.000 0.899 154 E CA -0.256 56.092 56.400 -0.087 0.000 0.764 154 E CB 1.559 31.253 29.700 -0.009 0.000 1.227 154 E HN -0.024 nan 8.360 nan 0.000 0.421 155 K N 1.148 121.373 120.400 -0.292 0.000 2.148 155 K HA -0.222 4.098 4.320 0.000 0.000 0.213 155 K C 0.026 176.382 176.600 -0.406 0.000 1.050 155 K CA 1.448 57.401 56.287 -0.558 0.000 0.932 155 K CB -0.182 31.934 32.500 -0.639 0.000 0.717 155 K HN 0.491 nan 8.250 nan 0.000 0.462 156 N N -0.813 117.769 118.700 -0.197 0.000 2.408 156 N HA 0.126 4.867 4.740 0.000 0.000 0.260 156 N C 1.112 176.656 175.510 0.056 0.000 1.242 156 N CA -0.211 52.799 53.050 -0.067 0.000 0.959 156 N CB 0.603 39.072 38.487 -0.030 0.000 1.201 156 N HN -0.110 nan 8.380 nan 0.000 0.511 157 I N -0.091 120.563 120.570 0.140 0.000 2.091 157 I HA -0.274 3.897 4.170 0.000 0.000 0.239 157 I C 0.946 177.230 176.117 0.279 0.000 1.061 157 I CA 1.203 62.666 61.300 0.270 0.000 1.317 157 I CB -0.455 37.697 38.000 0.253 0.000 1.031 157 I HN 0.504 nan 8.210 nan 0.000 0.401 158 N N 1.834 120.646 118.700 0.187 0.000 2.416 158 N HA 0.234 4.974 4.740 0.000 0.000 0.271 158 N C -0.306 175.311 175.510 0.177 0.000 1.245 158 N CA 0.256 53.408 53.050 0.169 0.000 0.940 158 N CB 0.281 38.833 38.487 0.108 0.000 1.175 158 N HN 0.407 nan 8.380 nan 0.000 0.483 159 G N 1.293 110.242 108.800 0.248 0.000 2.732 159 G HA2 0.092 4.053 3.960 0.000 0.000 0.296 159 G HA3 0.092 4.053 3.960 0.000 0.000 0.296 159 G C 0.215 175.335 174.900 0.367 0.000 1.448 159 G CA -0.522 44.733 45.100 0.258 0.000 0.911 159 G HN 0.711 nan 8.290 nan 0.000 0.528 160 H N 0.529 119.757 119.070 0.262 0.000 2.007 160 H HA -0.377 4.179 4.556 0.000 0.000 0.209 160 H C 2.324 177.942 175.328 0.483 0.000 1.148 160 H CA 3.301 59.551 56.048 0.337 0.000 1.527 160 H CB -0.061 29.787 29.762 0.143 0.000 1.837 160 H HN 0.578 nan 8.280 nan 0.000 0.772 161 Q N -0.587 119.437 119.800 0.373 0.000 2.376 161 Q HA -0.143 4.197 4.340 0.000 0.000 0.211 161 Q C 2.025 178.398 176.000 0.622 0.000 0.986 161 Q CA 1.438 57.423 55.803 0.303 0.000 0.886 161 Q CB -0.182 28.647 28.738 0.153 0.000 0.927 161 Q HN 0.641 nan 8.270 nan 0.000 0.457 162 A N -0.203 122.980 122.820 0.606 0.000 1.973 162 A HA 0.026 4.347 4.320 0.000 0.000 0.210 162 A C 1.727 179.445 177.584 0.223 0.000 1.200 162 A CA 0.439 52.736 52.037 0.434 0.000 0.707 162 A CB 0.031 19.241 19.000 0.351 0.000 0.862 162 A HN 0.186 nan 8.150 nan 0.000 0.461 163 K N -1.279 119.258 120.400 0.229 0.000 2.097 163 K HA -0.050 4.271 4.320 0.000 0.000 0.206 163 K C 0.286 176.716 176.600 -0.283 0.000 1.049 163 K CA 1.451 57.718 56.287 -0.033 0.000 0.933 163 K CB -0.163 32.360 32.500 0.039 0.000 0.717 163 K HN 0.534 nan 8.250 nan 0.000 0.442 164 F N -1.716 118.268 119.950 0.057 0.000 2.798 164 F HA 0.292 4.819 4.527 0.000 0.000 0.328 164 F C 0.116 175.894 175.800 -0.037 0.000 1.098 164 F CA -0.661 57.312 58.000 -0.044 0.000 1.172 164 F CB 0.467 39.357 39.000 -0.183 0.000 1.072 164 F HN -0.224 nan 8.300 nan 0.000 0.555 165 F N 0.781 120.890 119.950 0.265 0.000 2.507 165 F HA 0.762 5.290 4.527 0.001 0.000 0.327 165 F C 0.022 176.106 175.800 0.473 0.000 1.068 165 F CA -1.263 56.926 58.000 0.315 0.000 0.965 165 F CB 1.746 40.882 39.000 0.227 0.000 1.192 165 F HN -0.200 nan 8.300 nan 0.000 0.476 166 A N 1.288 124.467 122.820 0.599 0.000 2.466 166 A HA 0.413 4.734 4.320 0.000 0.000 0.284 166 A C -1.337 176.457 177.584 0.349 0.000 1.049 166 A CA -0.651 51.681 52.037 0.492 0.000 0.760 166 A CB 0.466 19.663 19.000 0.328 0.000 1.274 166 A HN 0.891 nan 8.150 nan 0.000 0.412 167 c N 6.684 125.370 118.600 0.143 0.000 2.305 167 c HA 0.499 5.069 4.570 0.000 0.000 0.378 167 c C 0.665 174.702 174.090 -0.087 0.000 1.047 167 c CA -0.644 55.593 56.329 -0.154 0.000 1.385 167 c CB -2.556 39.669 42.510 -0.476 0.000 1.825 167 c HN 0.587 nan 8.230 nan 0.000 0.508 168 I N 3.345 123.899 120.570 -0.027 0.000 3.269 168 I HA 0.219 4.389 4.170 0.000 0.000 0.287 168 I C 0.466 176.537 176.117 -0.076 0.000 1.152 168 I CA 0.096 61.362 61.300 -0.057 0.000 1.263 168 I CB 0.259 38.190 38.000 -0.113 0.000 1.439 168 I HN 0.559 nan 8.210 nan 0.000 0.637 169 K N 2.194 122.550 120.400 -0.073 0.000 2.235 169 K HA 0.274 4.595 4.320 0.000 0.000 0.266 169 K C -0.198 176.371 176.600 -0.051 0.000 0.980 169 K CA -0.685 55.563 56.287 -0.064 0.000 0.849 169 K CB 0.920 33.386 32.500 -0.057 0.000 1.098 169 K HN 0.381 nan 8.250 nan 0.000 0.445 170 R N 1.431 121.909 120.500 -0.038 0.000 2.774 170 R HA 0.043 4.383 4.340 0.000 0.000 0.269 170 R C 0.637 176.922 176.300 -0.025 0.000 1.068 170 R CA 0.028 56.115 56.100 -0.021 0.000 1.180 170 R CB 0.514 30.807 30.300 -0.012 0.000 1.077 170 R HN 0.707 nan 8.270 nan 0.000 0.513 171 S N 0.967 116.656 115.700 -0.018 0.000 2.603 171 S HA -0.104 4.366 4.470 0.000 0.000 0.229 171 S C 0.867 175.457 174.600 -0.016 0.000 0.972 171 S CA 1.117 59.306 58.200 -0.018 0.000 0.935 171 S CB -0.138 63.053 63.200 -0.014 0.000 0.769 171 S HN 0.604 nan 8.310 nan 0.000 0.536 172 D N -0.364 120.027 120.400 -0.015 0.000 2.379 172 D HA 0.223 4.863 4.640 0.000 0.000 0.208 172 D C 1.251 177.541 176.300 -0.017 0.000 1.065 172 D CA 0.775 54.767 54.000 -0.014 0.000 0.848 172 D CB -0.231 40.563 40.800 -0.011 0.000 0.949 172 D HN 0.342 nan 8.370 nan 0.000 0.509 173 G N -0.422 108.365 108.800 -0.022 0.000 2.184 173 G HA2 -0.203 3.758 3.960 0.000 0.000 0.206 173 G HA3 -0.203 3.758 3.960 0.000 0.000 0.206 173 G C 0.354 175.235 174.900 -0.031 0.000 0.995 173 G CA 0.153 45.238 45.100 -0.025 0.000 0.651 173 G HN 0.415 nan 8.290 nan 0.000 0.511 174 S N -0.889 114.792 115.700 -0.031 0.000 2.713 174 S HA 0.783 5.253 4.470 0.000 0.000 0.277 174 S C 0.317 174.883 174.600 -0.057 0.000 1.168 174 S CA 0.120 58.296 58.200 -0.041 0.000 0.994 174 S CB 1.752 64.934 63.200 -0.030 0.000 1.054 174 S HN 0.760 nan 8.310 nan 0.000 0.555 175 c N 0.302 118.850 118.600 -0.086 0.000 3.044 175 c HA 1.041 5.611 4.570 0.000 0.000 0.315 175 c C -0.017 173.969 174.090 -0.175 0.000 1.320 175 c CA -0.542 55.710 56.329 -0.128 0.000 1.582 175 c CB 1.054 43.464 42.510 -0.167 0.000 2.039 175 c HN 1.051 nan 8.230 nan 0.000 0.466 176 A N -0.037 122.663 122.820 -0.199 0.000 2.583 176 A HA 0.675 4.995 4.320 0.000 0.000 0.292 176 A C -1.384 176.174 177.584 -0.043 0.000 1.045 176 A CA -0.586 51.334 52.037 -0.194 0.000 0.672 176 A CB 0.327 19.348 19.000 0.034 0.000 1.283 176 A HN 0.809 nan 8.150 nan 0.000 0.419 177 W N -0.440 121.011 121.300 0.253 0.000 1.966 177 W HA 0.579 5.240 4.660 0.000 0.000 0.367 177 W C -0.233 176.521 176.519 0.390 0.000 1.451 177 W CA 0.549 58.126 57.345 0.387 0.000 1.538 177 W CB 0.353 30.208 29.460 0.657 0.000 1.251 177 W HN 0.743 nan 8.180 nan 0.000 0.671 178 Y N -1.170 119.307 120.300 0.294 0.000 2.750 178 Y HA 0.364 4.914 4.550 0.000 0.000 0.335 178 Y C -0.516 175.185 175.900 -0.331 0.000 1.252 178 Y CA -1.382 56.712 58.100 -0.010 0.000 1.064 178 Y CB 1.768 40.239 38.460 0.017 0.000 1.321 178 Y HN 0.234 nan 8.280 nan 0.000 0.451 179 R N 1.928 122.378 120.500 -0.083 0.000 2.983 179 R HA 0.526 4.866 4.340 0.000 0.000 0.290 179 R C -1.004 175.303 176.300 0.012 0.000 1.327 179 R CA 0.499 56.519 56.100 -0.134 0.000 1.062 179 R CB 0.767 30.895 30.300 -0.286 0.000 1.307 179 R HN 1.181 nan 8.270 nan 0.000 0.389 180 G N 1.249 110.090 108.800 0.069 0.000 2.302 180 G HA2 0.229 4.189 3.960 0.000 0.000 0.276 180 G HA3 0.229 4.189 3.960 0.000 0.000 0.276 180 G C -1.032 173.919 174.900 0.085 0.000 1.316 180 G CA -0.158 44.988 45.100 0.077 0.000 0.988 180 G HN 0.579 nan 8.290 nan 0.000 0.479 181 A N -0.879 121.984 122.820 0.073 0.000 2.594 181 A HA 0.817 5.138 4.320 0.000 0.000 0.287 181 A C 0.701 178.320 177.584 0.057 0.000 1.227 181 A CA 1.398 53.462 52.037 0.044 0.000 0.952 181 A CB -0.203 18.812 19.000 0.024 0.000 1.161 181 A HN 2.330 nan 8.150 nan 0.000 0.524 182 A N 0.822 123.712 122.820 0.118 0.000 2.483 182 A HA 0.673 4.993 4.320 0.000 0.000 0.308 182 A C -2.041 175.655 177.584 0.188 0.000 1.291 182 A CA -1.155 50.955 52.037 0.122 0.000 0.774 182 A CB 0.664 19.735 19.000 0.119 0.000 1.134 182 A HN 0.107 nan 8.150 nan 0.000 0.471 183 P HA 0.103 nan 4.420 nan 0.000 0.231 183 P C -1.678 175.650 177.300 0.045 0.000 1.168 183 P CA 0.530 63.576 63.100 -0.091 0.000 0.779 183 P CB -0.560 31.010 31.700 -0.217 0.000 0.844 184 P HA 0.059 nan 4.420 nan 0.000 0.258 184 P C -0.407 176.925 177.300 0.053 0.000 1.559 184 P CA 0.448 63.575 63.100 0.044 0.000 0.855 184 P CB -0.526 31.194 31.700 0.033 0.000 1.594 185 K N -2.647 117.799 120.400 0.075 0.000 2.597 185 K HA 0.316 4.636 4.320 0.000 0.000 0.282 185 K C -0.085 176.516 176.600 0.001 0.000 0.975 185 K CA -0.964 55.342 56.287 0.032 0.000 0.867 185 K CB 1.285 33.797 32.500 0.020 0.000 1.465 185 K HN -0.309 nan 8.250 nan 0.000 0.417 186 Q N 0.365 120.140 119.800 -0.042 0.000 2.042 186 Q HA -0.016 4.324 4.340 0.000 0.000 0.194 186 Q C -0.729 175.154 176.000 -0.196 0.000 0.978 186 Q CA 1.468 57.224 55.803 -0.079 0.000 0.828 186 Q CB 0.548 29.253 28.738 -0.054 0.000 0.901 186 Q HN 0.678 nan 8.270 nan 0.000 0.461 187 E N -0.417 119.642 120.200 -0.236 0.000 2.291 187 E HA 0.257 4.608 4.350 0.000 0.000 0.276 187 E C -1.214 175.185 176.600 -0.336 0.000 0.896 187 E CA -0.809 55.312 56.400 -0.466 0.000 0.774 187 E CB 0.330 29.843 29.700 -0.312 0.000 1.227 187 E HN 0.134 nan 8.360 nan 0.000 0.413 188 F N 2.584 122.542 119.950 0.013 0.000 2.580 188 F HA 0.368 4.895 4.527 0.000 0.000 0.398 188 F C -0.308 175.498 175.800 0.011 0.000 1.023 188 F CA -0.606 57.401 58.000 0.011 0.000 1.188 188 F CB -0.320 38.684 39.000 0.007 0.000 1.005 188 F HN 0.473 nan 8.300 nan 0.000 0.546 189 L N 3.269 124.599 121.223 0.178 0.000 2.403 189 L HA 0.715 5.055 4.340 0.000 0.000 0.253 189 L C -1.598 175.322 176.870 0.083 0.000 1.045 189 L CA -0.728 54.180 54.840 0.114 0.000 0.845 189 L CB 2.390 44.489 42.059 0.066 0.000 1.447 189 L HN 0.719 nan 8.230 nan 0.000 0.411 190 D N 0.561 120.997 120.400 0.060 0.000 2.547 190 D HA 0.396 5.036 4.640 0.000 0.000 0.231 190 D C -0.323 175.997 176.300 0.033 0.000 1.099 190 D CA -0.413 53.613 54.000 0.043 0.000 0.901 190 D CB 1.411 42.233 40.800 0.036 0.000 1.478 190 D HN 0.659 nan 8.370 nan 0.000 0.471 191 I N -1.393 119.192 120.570 0.026 0.000 2.494 191 I HA 0.303 4.473 4.170 0.000 0.000 0.289 191 I C -0.377 175.751 176.117 0.018 0.000 1.106 191 I CA -0.125 61.188 61.300 0.021 0.000 1.369 191 I CB 0.290 38.301 38.000 0.018 0.000 1.410 191 I HN 0.107 nan 8.210 nan 0.000 0.523 192 E N 0.000 120.211 120.200 0.018 0.000 2.725 192 E HA 0.000 4.350 4.350 0.000 0.000 0.291 192 E CA 0.000 56.409 56.400 0.016 0.000 0.976 192 E CB 0.000 29.710 29.700 0.017 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440