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 3jrm_1_A DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.415 177.584 -0.282 0.000 1.274 7 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 7 A CB 0.000 18.917 19.000 -0.139 0.000 0.831 8 Y N -0.071 120.263 120.300 0.057 0.000 2.596 8 Y HA 0.303 4.853 4.550 -0.000 0.000 0.316 8 Y C 1.413 177.398 175.900 0.141 0.000 1.156 8 Y CA 0.403 58.569 58.100 0.109 0.000 1.300 8 Y CB 0.396 38.963 38.460 0.179 0.000 1.130 8 Y HN 0.567 nan 8.280 nan 0.000 0.518 9 D N -1.244 119.251 120.400 0.158 0.000 2.486 9 D HA 0.115 4.755 4.640 0.000 0.000 0.243 9 D C 1.652 178.009 176.300 0.095 0.000 1.146 9 D CA 0.387 54.462 54.000 0.125 0.000 0.821 9 D CB 0.630 41.487 40.800 0.095 0.000 1.201 9 D HN -0.061 nan 8.370 nan 0.000 0.525 10 R N 0.083 120.618 120.500 0.058 0.000 2.446 10 R HA 0.552 4.892 4.340 0.000 0.000 0.254 10 R C -0.153 176.160 176.300 0.021 0.000 0.918 10 R CA -0.007 56.121 56.100 0.046 0.000 1.069 10 R CB 0.998 31.310 30.300 0.020 0.000 1.194 10 R HN 0.046 nan 8.270 nan 0.000 0.534 11 A N 0.786 123.608 122.820 0.004 0.000 2.375 11 A HA 0.392 4.712 4.320 0.000 0.000 0.295 11 A C 0.553 178.106 177.584 -0.052 0.000 1.066 11 A CA -0.594 51.431 52.037 -0.020 0.000 0.722 11 A CB 1.014 20.001 19.000 -0.021 0.000 1.206 11 A HN 0.031 nan 8.150 nan 0.000 0.435 12 I N 2.528 123.061 120.570 -0.062 0.000 2.502 12 I HA -0.175 3.995 4.170 0.000 0.000 0.258 12 I C 2.183 178.205 176.117 -0.159 0.000 1.172 12 I CA 2.685 63.924 61.300 -0.101 0.000 1.430 12 I CB 0.122 38.079 38.000 -0.072 0.000 1.086 12 I HN 0.722 nan 8.210 nan 0.000 0.440 13 T N -3.362 111.112 114.554 -0.132 0.000 3.122 13 T HA 0.262 4.612 4.350 0.000 0.000 0.250 13 T C 0.455 175.064 174.700 -0.151 0.000 1.067 13 T CA -0.202 61.802 62.100 -0.159 0.000 0.966 13 T CB -0.495 68.313 68.868 -0.101 0.000 1.002 13 T HN -0.069 nan 8.240 nan 0.000 0.542 14 V N 2.364 122.201 119.914 -0.129 0.000 2.370 14 V HA 0.468 4.588 4.120 0.000 0.000 0.283 14 V C -0.518 175.537 176.094 -0.066 0.000 1.023 14 V CA -1.154 61.133 62.300 -0.022 0.000 0.857 14 V CB 0.532 32.391 31.823 0.059 0.000 0.985 14 V HN 0.340 nan 8.190 nan 0.000 0.443 15 F N 3.211 123.181 119.950 0.033 0.000 2.399 15 F HA 0.366 4.893 4.527 -0.000 0.000 0.342 15 F C 1.227 177.044 175.800 0.030 0.000 1.106 15 F CA 0.178 58.172 58.000 -0.010 0.000 1.196 15 F CB 1.400 40.374 39.000 -0.042 0.000 1.163 15 F HN 0.606 nan 8.300 nan 0.000 0.547 16 S N 3.219 119.011 115.700 0.153 0.000 2.600 16 S HA 0.227 4.697 4.470 0.000 0.000 0.265 16 S C -1.877 172.630 174.600 -0.155 0.000 1.325 16 S CA -1.020 57.138 58.200 -0.070 0.000 1.002 16 S CB 0.975 64.201 63.200 0.043 0.000 0.921 16 S HN 0.413 nan 8.310 nan 0.000 0.554 17 P HA -0.050 nan 4.420 nan 0.000 0.221 17 P C 0.285 177.511 177.300 -0.123 0.000 1.145 17 P CA 1.094 64.067 63.100 -0.212 0.000 0.795 17 P CB -0.083 31.468 31.700 -0.250 0.000 0.775 18 D N -1.709 118.632 120.400 -0.098 0.000 2.340 18 D HA 0.122 4.762 4.640 0.000 0.000 0.220 18 D C 1.164 177.419 176.300 -0.074 0.000 1.039 18 D CA 0.683 54.642 54.000 -0.068 0.000 0.866 18 D CB -0.154 40.625 40.800 -0.035 0.000 0.913 18 D HN 0.154 nan 8.370 nan 0.000 0.523 19 G N 1.821 110.585 108.800 -0.060 0.000 2.248 19 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 19 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 19 G C -0.020 174.940 174.900 0.100 0.000 1.085 19 G CA -0.421 44.666 45.100 -0.023 0.000 0.845 19 G HN 0.252 nan 8.290 nan 0.000 0.494 20 R N -1.125 119.365 120.500 -0.016 0.000 2.732 20 R HA 0.736 5.076 4.340 0.000 0.000 0.278 20 R C -0.025 176.045 176.300 -0.383 0.000 0.976 20 R CA -0.916 54.997 56.100 -0.311 0.000 0.963 20 R CB 1.366 31.209 30.300 -0.763 0.000 1.150 20 R HN 0.163 nan 8.270 nan 0.000 0.478 21 L N 3.211 124.162 121.223 -0.453 0.000 2.387 21 L HA 0.282 4.622 4.340 0.000 0.000 0.259 21 L C 0.184 176.816 176.870 -0.398 0.000 1.050 21 L CA -0.284 54.308 54.840 -0.414 0.000 0.922 21 L CB 0.608 42.438 42.059 -0.381 0.000 1.280 21 L HN 0.658 nan 8.230 nan 0.000 0.449 22 F N 0.433 120.224 119.950 -0.264 0.000 2.171 22 F HA -0.207 4.320 4.527 0.000 0.000 0.300 22 F C 2.485 177.812 175.800 -0.788 0.000 1.090 22 F CA 1.155 58.854 58.000 -0.502 0.000 1.293 22 F CB -0.128 38.566 39.000 -0.510 0.000 1.013 22 F HN 0.478 nan 8.300 nan 0.000 0.486 23 Q N 0.377 119.968 119.800 -0.347 0.000 2.181 23 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 23 Q C 2.177 178.112 176.000 -0.108 0.000 0.980 23 Q CA 1.438 57.102 55.803 -0.232 0.000 0.862 23 Q CB -0.457 28.228 28.738 -0.088 0.000 0.905 23 Q HN 0.275 nan 8.270 nan 0.000 0.429 24 V N 0.344 120.186 119.914 -0.120 0.000 2.427 24 V HA -0.222 3.898 4.120 0.000 0.000 0.248 24 V C 1.896 177.989 176.094 -0.003 0.000 1.051 24 V CA 2.044 64.314 62.300 -0.050 0.000 1.048 24 V CB -0.458 31.321 31.823 -0.074 0.000 0.666 24 V HN 0.408 nan 8.190 nan 0.000 0.456 25 E N -1.022 119.154 120.200 -0.039 0.000 2.150 25 E HA -0.170 4.180 4.350 0.000 0.000 0.193 25 E C 2.108 178.857 176.600 0.249 0.000 0.985 25 E CA 1.270 57.714 56.400 0.074 0.000 0.814 25 E CB -0.168 29.578 29.700 0.077 0.000 0.752 25 E HN 0.740 nan 8.360 nan 0.000 0.466 26 Y N 0.186 120.545 120.300 0.099 0.000 2.220 26 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 26 Y C 2.605 178.536 175.900 0.053 0.000 1.129 26 Y CA -0.009 58.136 58.100 0.075 0.000 1.161 26 Y CB -0.083 38.420 38.460 0.072 0.000 0.997 26 Y HN 0.096 nan 8.280 nan 0.000 0.522 27 A N 0.910 123.854 122.820 0.206 0.000 1.948 27 A HA -0.279 4.041 4.320 0.000 0.000 0.220 27 A C 2.066 179.717 177.584 0.110 0.000 1.177 27 A CA 1.932 54.046 52.037 0.129 0.000 0.636 27 A CB -0.680 18.378 19.000 0.097 0.000 0.815 27 A HN 0.400 nan 8.150 nan 0.000 0.449 28 R N -0.582 119.987 120.500 0.114 0.000 2.152 28 R HA -0.072 4.269 4.340 0.000 0.000 0.232 28 R C 1.858 178.210 176.300 0.085 0.000 1.117 28 R CA 1.190 57.345 56.100 0.092 0.000 0.981 28 R CB -0.079 30.274 30.300 0.089 0.000 0.870 28 R HN 0.508 nan 8.270 nan 0.000 0.451 29 E N 0.089 120.352 120.200 0.104 0.000 2.208 29 E HA -0.087 4.263 4.350 0.000 0.000 0.193 29 E C 1.905 178.532 176.600 0.045 0.000 0.988 29 E CA 1.025 57.467 56.400 0.070 0.000 0.828 29 E CB -0.106 29.630 29.700 0.061 0.000 0.763 29 E HN 0.346 nan 8.360 nan 0.000 0.478 30 A N 1.123 123.975 122.820 0.054 0.000 1.940 30 A HA -0.157 4.163 4.320 0.000 0.000 0.219 30 A C 2.556 180.157 177.584 0.028 0.000 1.176 30 A CA 1.434 53.494 52.037 0.038 0.000 0.631 30 A CB -0.628 18.400 19.000 0.048 0.000 0.814 30 A HN 0.144 nan 8.150 nan 0.000 0.446 31 V N 0.032 119.966 119.914 0.033 0.000 2.490 31 V HA -0.257 3.863 4.120 0.000 0.000 0.250 31 V C 2.290 178.389 176.094 0.009 0.000 1.061 31 V CA 2.236 64.548 62.300 0.020 0.000 1.064 31 V CB -0.696 31.141 31.823 0.023 0.000 0.670 31 V HN 0.551 nan 8.190 nan 0.000 0.461 32 K N 0.223 120.631 120.400 0.014 0.000 2.280 32 K HA -0.114 4.206 4.320 0.000 0.000 0.202 32 K C 1.910 178.510 176.600 -0.000 0.000 1.047 32 K CA 0.937 57.228 56.287 0.007 0.000 0.942 32 K CB -0.137 32.372 32.500 0.014 0.000 0.739 32 K HN 0.470 nan 8.250 nan 0.000 0.457 33 K N 0.606 121.006 120.400 0.001 0.000 2.459 33 K HA 0.025 4.345 4.320 0.000 0.000 0.193 33 K C 0.978 177.573 176.600 -0.009 0.000 1.030 33 K CA 0.122 56.407 56.287 -0.004 0.000 1.026 33 K CB 0.367 32.866 32.500 -0.002 0.000 0.809 33 K HN 0.092 nan 8.250 nan 0.000 0.504 34 G N 1.390 110.184 108.800 -0.011 0.000 2.507 34 G HA2 0.155 4.115 3.960 0.000 0.000 0.271 34 G HA3 0.155 4.115 3.960 0.000 0.000 0.271 34 G C -0.127 174.758 174.900 -0.025 0.000 1.189 34 G CA -0.579 44.510 45.100 -0.018 0.000 0.859 34 G HN 0.168 nan 8.290 nan 0.000 0.542 35 S N -0.054 115.629 115.700 -0.030 0.000 2.585 35 S HA 0.386 4.856 4.470 0.000 0.000 0.273 35 S C 0.490 175.063 174.600 -0.044 0.000 1.339 35 S CA -0.435 57.745 58.200 -0.035 0.000 1.028 35 S CB 0.930 64.109 63.200 -0.035 0.000 0.906 35 S HN 0.582 nan 8.310 nan 0.000 0.528 36 T N 2.240 116.764 114.554 -0.049 0.000 2.919 36 T HA 0.579 4.929 4.350 0.000 0.000 0.302 36 T C 0.231 174.889 174.700 -0.070 0.000 1.031 36 T CA 0.068 62.133 62.100 -0.059 0.000 1.127 36 T CB 0.649 69.479 68.868 -0.062 0.000 0.952 36 T HN 1.070 nan 8.240 nan 0.000 0.540 37 A N 2.237 125.010 122.820 -0.078 0.000 2.527 37 A HA 0.907 5.227 4.320 0.000 0.000 0.293 37 A C -1.221 176.306 177.584 -0.096 0.000 1.117 37 A CA -1.011 50.973 52.037 -0.088 0.000 0.723 37 A CB 1.268 20.215 19.000 -0.089 0.000 1.313 37 A HN 0.910 nan 8.150 nan 0.000 0.411 38 L N -2.074 119.090 121.223 -0.097 0.000 2.568 38 L HA 1.028 5.368 4.340 0.000 0.000 0.257 38 L C -0.231 176.591 176.870 -0.080 0.000 1.024 38 L CA -0.237 54.543 54.840 -0.101 0.000 0.854 38 L CB 1.657 43.656 42.059 -0.100 0.000 1.460 38 L HN 1.263 nan 8.230 nan 0.000 0.409 39 G N 1.151 109.905 108.800 -0.076 0.000 2.659 39 G HA2 0.764 4.724 3.960 0.000 0.000 0.296 39 G HA3 0.764 4.724 3.960 0.000 0.000 0.296 39 G C -1.320 173.564 174.900 -0.025 0.000 1.369 39 G CA -0.652 44.431 45.100 -0.028 0.000 0.937 39 G HN 1.096 nan 8.290 nan 0.000 0.485 40 M N 0.164 119.792 119.600 0.047 0.000 2.470 40 M HA 0.606 5.086 4.480 0.000 0.000 0.285 40 M C -1.206 175.203 176.300 0.182 0.000 1.213 40 M CA -1.055 54.290 55.300 0.074 0.000 0.901 40 M CB 2.482 35.160 32.600 0.130 0.000 1.718 40 M HN 0.217 nan 8.290 nan 0.000 0.469 41 K N 2.644 123.135 120.400 0.152 0.000 2.326 41 K HA 0.526 4.846 4.320 0.000 0.000 0.275 41 K C -0.992 175.791 176.600 0.306 0.000 1.018 41 K CA 0.067 56.433 56.287 0.132 0.000 0.962 41 K CB 0.634 33.178 32.500 0.073 0.000 0.953 41 K HN 0.645 nan 8.250 nan 0.000 0.475 42 F N -1.176 118.838 119.950 0.107 0.000 2.876 42 F HA 0.625 5.152 4.527 -0.000 0.000 0.358 42 F C -0.620 175.209 175.800 0.048 0.000 1.209 42 F CA -1.643 56.406 58.000 0.080 0.000 1.051 42 F CB 0.210 39.250 39.000 0.067 0.000 1.474 42 F HN 0.392 nan 8.300 nan 0.000 0.521 43 A N 1.340 124.356 122.820 0.326 0.000 2.513 43 A HA 0.175 4.495 4.320 0.000 0.000 0.274 43 A C 0.267 177.842 177.584 -0.015 0.000 1.115 43 A CA 0.625 52.748 52.037 0.145 0.000 0.792 43 A CB -2.040 17.080 19.000 0.200 0.000 1.053 43 A HN 0.931 nan 8.150 nan 0.000 0.515 44 N N 0.194 118.822 118.700 -0.119 0.000 2.725 44 N HA -0.175 4.565 4.740 0.000 0.000 0.249 44 N C 0.267 175.574 175.510 -0.338 0.000 1.103 44 N CA 1.311 54.267 53.050 -0.157 0.000 0.707 44 N CB -0.811 37.647 38.487 -0.049 0.000 1.043 44 N HN 1.334 nan 8.380 nan 0.000 0.553 45 G N -1.950 106.436 108.800 -0.690 0.000 2.488 45 G HA2 0.634 4.594 3.960 0.000 0.000 0.301 45 G HA3 0.634 4.594 3.960 0.000 0.000 0.301 45 G C -1.836 172.455 174.900 -1.014 0.000 1.339 45 G CA -0.019 44.487 45.100 -0.990 0.000 0.803 45 G HN 0.447 nan 8.290 nan 0.000 0.482 46 V N -0.396 119.162 119.914 -0.593 0.000 3.048 46 V HA 0.824 4.944 4.120 0.000 0.000 0.303 46 V C -1.567 174.627 176.094 0.167 0.000 1.214 46 V CA -0.467 61.758 62.300 -0.125 0.000 0.984 46 V CB 1.946 33.743 31.823 -0.044 0.000 1.054 46 V HN 1.635 nan 8.190 nan 0.000 0.430 47 L N 4.025 125.405 121.223 0.262 0.000 2.359 47 L HA 0.883 5.223 4.340 0.000 0.000 0.256 47 L C -1.652 175.287 176.870 0.115 0.000 1.026 47 L CA -0.719 54.250 54.840 0.215 0.000 0.828 47 L CB 2.107 44.270 42.059 0.174 0.000 1.406 47 L HN 0.561 nan 8.230 nan 0.000 0.413 48 L N 1.790 123.047 121.223 0.056 0.000 2.408 48 L HA 0.688 5.028 4.340 0.000 0.000 0.268 48 L C -1.088 175.727 176.870 -0.092 0.000 0.986 48 L CA -0.455 54.381 54.840 -0.007 0.000 0.820 48 L CB 2.283 44.348 42.059 0.010 0.000 1.303 48 L HN 0.593 nan 8.230 nan 0.000 0.411 49 I N 1.437 121.942 120.570 -0.108 0.000 2.533 49 I HA 0.405 4.575 4.170 0.000 0.000 0.290 49 I C -0.511 175.540 176.117 -0.111 0.000 1.056 49 I CA -0.359 60.857 61.300 -0.141 0.000 1.057 49 I CB 2.286 40.187 38.000 -0.165 0.000 1.240 49 I HN 0.462 nan 8.210 nan 0.000 0.423 50 S N 3.878 119.516 115.700 -0.104 0.000 2.561 50 S HA 0.320 4.790 4.470 0.000 0.000 0.303 50 S C -0.903 173.651 174.600 -0.076 0.000 1.110 50 S CA -0.643 57.505 58.200 -0.087 0.000 1.034 50 S CB 1.204 64.356 63.200 -0.080 0.000 1.010 50 S HN 0.619 nan 8.310 nan 0.000 0.482 51 D N 3.022 123.380 120.400 -0.071 0.000 2.399 51 D HA 0.230 4.870 4.640 0.000 0.000 0.241 51 D C -0.532 175.739 176.300 -0.049 0.000 1.133 51 D CA 0.347 54.312 54.000 -0.058 0.000 0.890 51 D CB 0.586 41.352 40.800 -0.056 0.000 1.201 51 D HN 0.571 nan 8.370 nan 0.000 0.432 52 K N 1.979 122.356 120.400 -0.039 0.000 2.483 52 K HA 0.252 4.572 4.320 0.000 0.000 0.256 52 K C -0.489 176.096 176.600 -0.026 0.000 0.961 52 K CA -0.978 55.289 56.287 -0.032 0.000 0.873 52 K CB 1.257 33.740 32.500 -0.027 0.000 1.107 52 K HN 0.234 nan 8.250 nan 0.000 0.432 53 K N 1.785 122.171 120.400 -0.025 0.000 2.062 53 K HA 0.049 4.369 4.320 0.000 0.000 0.251 53 K C -0.249 176.341 176.600 -0.016 0.000 1.113 53 K CA -0.405 55.870 56.287 -0.020 0.000 1.096 53 K CB -0.448 32.041 32.500 -0.019 0.000 1.099 53 K HN 0.214 nan 8.250 nan 0.000 0.350 54 V N 3.618 123.523 119.914 -0.014 0.000 2.614 54 V HA 0.121 4.241 4.120 0.000 0.000 0.291 54 V C 0.786 176.875 176.094 -0.009 0.000 1.049 54 V CA -0.503 61.790 62.300 -0.011 0.000 1.038 54 V CB 0.491 32.309 31.823 -0.008 0.000 0.980 54 V HN 0.943 nan 8.190 nan 0.000 0.481 55 R N 1.333 121.828 120.500 -0.007 0.000 2.518 55 R HA 0.553 4.893 4.340 0.000 0.000 0.419 55 R C -0.126 176.170 176.300 -0.005 0.000 0.902 55 R CA 0.168 56.263 56.100 -0.007 0.000 1.146 55 R CB 0.567 30.862 30.300 -0.008 0.000 1.652 55 R HN 0.675 nan 8.270 nan 0.000 0.555 56 S N 0.473 116.171 115.700 -0.004 0.000 2.884 56 S HA 0.022 4.492 4.470 0.000 0.000 0.274 56 S C -0.278 174.320 174.600 -0.003 0.000 0.782 56 S CA -0.557 57.641 58.200 -0.003 0.000 0.854 56 S CB 0.324 63.522 63.200 -0.003 0.000 1.076 56 S HN 0.519 nan 8.310 nan 0.000 0.525 57 R N 3.423 123.922 120.500 -0.002 0.000 2.236 57 R HA 0.231 4.571 4.340 0.000 0.000 0.208 57 R C 1.496 177.795 176.300 -0.001 0.000 1.036 57 R CA 0.941 57.041 56.100 -0.001 0.000 1.001 57 R CB -0.485 29.815 30.300 -0.001 0.000 0.896 57 R HN 0.593 nan 8.270 nan 0.000 0.464 58 L N 0.922 122.144 121.223 -0.001 0.000 2.376 58 L HA 0.101 4.441 4.340 0.000 0.000 0.219 58 L C 1.064 177.934 176.870 -0.001 0.000 1.133 58 L CA 0.196 55.035 54.840 -0.001 0.000 0.816 58 L CB -0.253 41.806 42.059 -0.001 0.000 0.933 58 L HN 0.157 nan 8.230 nan 0.000 0.449 59 I N 0.667 121.236 120.570 -0.002 0.000 2.696 59 I HA -0.013 4.157 4.170 0.000 0.000 0.284 59 I C 0.741 176.857 176.117 -0.002 0.000 1.129 59 I CA 0.239 61.537 61.300 -0.003 0.000 1.410 59 I CB 0.650 38.647 38.000 -0.004 0.000 1.399 59 I HN 0.071 nan 8.210 nan 0.000 0.579 60 E N 5.508 125.707 120.200 -0.002 0.000 2.152 60 E HA 0.024 4.374 4.350 0.000 0.000 0.285 60 E C 0.667 177.266 176.600 -0.002 0.000 1.043 60 E CA -0.180 56.219 56.400 -0.001 0.000 0.839 60 E CB 1.441 31.140 29.700 -0.001 0.000 1.069 60 E HN 0.456 nan 8.360 nan 0.000 0.399 61 Q N 4.399 124.198 119.800 -0.001 0.000 2.033 61 Q HA -0.150 4.190 4.340 0.000 0.000 0.196 61 Q C 0.973 176.972 176.000 -0.002 0.000 0.970 61 Q CA 1.529 57.331 55.803 -0.002 0.000 0.828 61 Q CB 0.040 28.778 28.738 0.000 0.000 0.895 61 Q HN 0.460 nan 8.270 nan 0.000 0.440 62 N N 0.541 119.242 118.700 0.001 0.000 2.430 62 N HA -0.099 4.641 4.740 0.000 0.000 0.186 62 N C 1.242 176.751 175.510 -0.001 0.000 1.032 62 N CA 1.021 54.072 53.050 0.002 0.000 0.893 62 N CB -0.441 38.049 38.487 0.005 0.000 0.957 62 N HN 0.065 nan 8.380 nan 0.000 0.442 63 S N 0.194 115.892 115.700 -0.003 0.000 2.218 63 S HA 0.355 4.825 4.470 0.000 0.000 0.225 63 S C -0.036 174.559 174.600 -0.009 0.000 1.243 63 S CA -0.595 57.602 58.200 -0.006 0.000 1.057 63 S CB -0.240 62.958 63.200 -0.004 0.000 0.985 63 S HN 0.179 nan 8.310 nan 0.000 0.434 64 I N 2.374 122.938 120.570 -0.010 0.000 3.252 64 I HA 0.052 4.222 4.170 0.000 0.000 0.331 64 I C 0.218 176.324 176.117 -0.018 0.000 1.237 64 I CA 0.579 61.871 61.300 -0.014 0.000 1.436 64 I CB -1.397 36.596 38.000 -0.011 0.000 1.338 64 I HN 0.499 nan 8.210 nan 0.000 0.512 65 E N 5.029 125.214 120.200 -0.024 0.000 2.375 65 E HA 0.411 4.761 4.350 0.000 0.000 0.280 65 E C -0.677 175.897 176.600 -0.044 0.000 0.972 65 E CA -1.038 55.343 56.400 -0.031 0.000 0.782 65 E CB 1.449 31.133 29.700 -0.027 0.000 1.229 65 E HN 0.446 nan 8.360 nan 0.000 0.439 66 K N 1.180 121.549 120.400 -0.052 0.000 2.243 66 K HA 0.214 4.534 4.320 0.000 0.000 0.201 66 K C 0.835 177.384 176.600 -0.086 0.000 1.051 66 K CA 0.490 56.738 56.287 -0.066 0.000 0.970 66 K CB 0.041 32.501 32.500 -0.067 0.000 0.755 66 K HN 0.513 nan 8.250 nan 0.000 0.465 67 I N 2.883 123.401 120.570 -0.086 0.000 2.496 67 I HA 0.016 4.186 4.170 0.000 0.000 0.285 67 I C -0.002 176.048 176.117 -0.112 0.000 1.080 67 I CA 0.089 61.323 61.300 -0.110 0.000 1.404 67 I CB 0.719 38.657 38.000 -0.103 0.000 1.403 67 I HN 0.029 nan 8.210 nan 0.000 0.539 68 Q N 6.754 126.472 119.800 -0.137 0.000 2.304 68 Q HA 0.489 4.829 4.340 0.000 0.000 0.270 68 Q C -0.826 175.084 176.000 -0.151 0.000 1.035 68 Q CA -0.823 54.909 55.803 -0.118 0.000 0.781 68 Q CB 3.084 31.767 28.738 -0.091 0.000 1.261 68 Q HN 0.580 nan 8.270 nan 0.000 0.444 69 L N 3.168 124.302 121.223 -0.149 0.000 2.410 69 L HA 0.088 4.428 4.340 0.000 0.000 0.273 69 L C 1.253 178.079 176.870 -0.074 0.000 1.152 69 L CA -0.160 54.580 54.840 -0.167 0.000 0.855 69 L CB 0.359 42.332 42.059 -0.142 0.000 1.129 69 L HN 0.570 nan 8.230 nan 0.000 0.463 70 I N 0.884 121.435 120.570 -0.032 0.000 2.628 70 I HA 0.034 4.204 4.170 0.000 0.000 0.255 70 I C 0.711 176.850 176.117 0.037 0.000 1.119 70 I CA 0.962 62.287 61.300 0.041 0.000 1.448 70 I CB -0.843 37.237 38.000 0.133 0.000 1.133 70 I HN 0.723 nan 8.210 nan 0.000 0.438 71 D N -1.276 119.150 120.400 0.044 0.000 3.009 71 D HA 0.075 4.715 4.640 0.000 0.000 0.318 71 D C 0.259 176.561 176.300 0.002 0.000 1.273 71 D CA -0.375 53.650 54.000 0.041 0.000 1.001 71 D CB 0.272 41.130 40.800 0.097 0.000 1.411 71 D HN -0.293 nan 8.370 nan 0.000 0.577 72 D N -1.511 118.844 120.400 -0.075 0.000 2.312 72 D HA -0.018 4.622 4.640 0.000 0.000 0.211 72 D C 0.469 176.576 176.300 -0.322 0.000 0.964 72 D CA 1.071 54.899 54.000 -0.286 0.000 0.877 72 D CB -0.000 40.459 40.800 -0.567 0.000 0.924 72 D HN 0.378 nan 8.370 nan 0.000 0.515 73 Y N -0.739 119.691 120.300 0.216 0.000 2.500 73 Y HA 0.289 4.839 4.550 0.000 0.000 0.246 73 Y C 0.049 176.160 175.900 0.351 0.000 1.146 73 Y CA -0.330 57.919 58.100 0.249 0.000 1.230 73 Y CB 1.193 39.728 38.460 0.125 0.000 1.214 73 Y HN -0.327 nan 8.280 nan 0.000 0.526 74 V N 0.303 120.463 119.914 0.409 0.000 2.777 74 V HA 0.833 4.953 4.120 0.000 0.000 0.306 74 V C -0.579 175.555 176.094 0.067 0.000 1.112 74 V CA -1.177 61.321 62.300 0.330 0.000 0.917 74 V CB 1.440 33.414 31.823 0.253 0.000 1.018 74 V HN 0.087 nan 8.190 nan 0.000 0.426 75 A N 3.107 125.915 122.820 -0.021 0.000 2.479 75 A HA 1.081 5.401 4.320 0.000 0.000 0.296 75 A C -0.549 176.984 177.584 -0.085 0.000 1.121 75 A CA -0.252 51.630 52.037 -0.258 0.000 0.743 75 A CB 2.125 20.667 19.000 -0.764 0.000 1.323 75 A HN 1.812 nan 8.150 nan 0.000 0.415 76 A N 0.042 122.744 122.820 -0.198 0.000 2.475 76 A HA 0.751 5.071 4.320 0.000 0.000 0.301 76 A C -0.605 176.814 177.584 -0.275 0.000 1.059 76 A CA -0.244 51.575 52.037 -0.363 0.000 0.710 76 A CB 1.282 19.907 19.000 -0.624 0.000 1.288 76 A HN 2.040 nan 8.150 nan 0.000 0.408 77 V N -0.242 119.511 119.914 -0.268 0.000 2.715 77 V HA 0.943 5.063 4.120 0.000 0.000 0.310 77 V C 0.137 176.105 176.094 -0.210 0.000 1.054 77 V CA -0.096 62.089 62.300 -0.193 0.000 0.928 77 V CB 1.222 32.962 31.823 -0.139 0.000 1.007 77 V HN 1.330 nan 8.190 nan 0.000 0.437 78 T N -0.509 113.953 114.554 -0.154 0.000 2.916 78 T HA 0.799 5.149 4.350 0.000 0.000 0.292 78 T C -0.459 174.189 174.700 -0.086 0.000 1.064 78 T CA -0.514 61.509 62.100 -0.129 0.000 1.011 78 T CB 1.861 70.659 68.868 -0.117 0.000 1.152 78 T HN 1.245 nan 8.240 nan 0.000 0.510 79 S N -0.088 115.574 115.700 -0.064 0.000 2.572 79 S HA 0.812 5.282 4.470 0.000 0.000 0.274 79 S C 0.016 174.603 174.600 -0.022 0.000 1.150 79 S CA 0.584 58.758 58.200 -0.042 0.000 0.944 79 S CB 0.768 63.942 63.200 -0.043 0.000 1.071 79 S HN 2.095 nan 8.310 nan 0.000 0.479 80 G N 2.914 111.707 108.800 -0.012 0.000 2.236 80 G HA2 0.024 3.984 3.960 0.000 0.000 0.231 80 G HA3 0.024 3.984 3.960 0.000 0.000 0.231 80 G C -1.454 173.451 174.900 0.008 0.000 1.334 80 G CA -0.704 44.398 45.100 0.005 0.000 1.137 80 G HN 0.928 nan 8.290 nan 0.000 0.482 81 L N 2.033 123.269 121.223 0.022 0.000 2.562 81 L HA 0.153 4.493 4.340 0.000 0.000 0.271 81 L C 2.372 179.254 176.870 0.020 0.000 1.167 81 L CA 0.122 54.977 54.840 0.024 0.000 0.917 81 L CB 0.924 43.006 42.059 0.038 0.000 1.187 81 L HN 0.704 nan 8.230 nan 0.000 0.482 82 V N 1.520 121.441 119.914 0.011 0.000 2.295 82 V HA -0.265 3.855 4.120 0.000 0.000 0.246 82 V C 2.309 178.411 176.094 0.014 0.000 1.049 82 V CA 1.729 64.032 62.300 0.005 0.000 1.024 82 V CB -1.073 30.749 31.823 -0.001 0.000 0.648 82 V HN 0.913 nan 8.190 nan 0.000 0.447 83 A N 0.700 123.533 122.820 0.023 0.000 1.902 83 A HA -0.223 4.097 4.320 0.000 0.000 0.217 83 A C 1.898 179.515 177.584 0.055 0.000 1.181 83 A CA 2.059 54.115 52.037 0.032 0.000 0.623 83 A CB -0.917 18.101 19.000 0.030 0.000 0.818 83 A HN 0.550 nan 8.150 nan 0.000 0.443 84 D N 0.205 120.650 120.400 0.075 0.000 2.116 84 D HA -0.109 4.531 4.640 0.000 0.000 0.193 84 D C 2.221 178.570 176.300 0.083 0.000 0.998 84 D CA 1.733 55.819 54.000 0.143 0.000 0.836 84 D CB -0.455 40.454 40.800 0.182 0.000 0.951 84 D HN 0.428 nan 8.370 nan 0.000 0.449 85 A N 0.579 123.418 122.820 0.031 0.000 1.908 85 A HA -0.231 4.089 4.320 0.000 0.000 0.218 85 A C 2.169 179.743 177.584 -0.018 0.000 1.181 85 A CA 1.837 53.864 52.037 -0.017 0.000 0.627 85 A CB -0.558 18.425 19.000 -0.027 0.000 0.818 85 A HN 0.150 nan 8.150 nan 0.000 0.445 86 R N -0.436 120.066 120.500 0.004 0.000 2.073 86 R HA -0.109 4.231 4.340 0.000 0.000 0.234 86 R C 1.945 178.257 176.300 0.021 0.000 1.134 86 R CA 1.850 57.955 56.100 0.007 0.000 0.952 86 R CB -0.443 29.866 30.300 0.014 0.000 0.850 86 R HN 0.308 nan 8.270 nan 0.000 0.433 87 V N 1.291 121.229 119.914 0.039 0.000 2.407 87 V HA -0.242 3.878 4.120 0.000 0.000 0.248 87 V C 2.302 178.414 176.094 0.031 0.000 1.055 87 V CA 1.598 63.934 62.300 0.060 0.000 1.049 87 V CB -0.334 31.556 31.823 0.112 0.000 0.662 87 V HN 0.358 nan 8.190 nan 0.000 0.455 88 L N -0.896 120.293 121.223 -0.056 0.000 2.131 88 L HA -0.073 4.267 4.340 0.000 0.000 0.206 88 L C 2.411 179.307 176.870 0.043 0.000 1.087 88 L CA 0.734 55.504 54.840 -0.118 0.000 0.767 88 L CB -0.365 41.534 42.059 -0.267 0.000 0.917 88 L HN 0.181 nan 8.230 nan 0.000 0.441 89 V N -0.172 119.756 119.914 0.024 0.000 2.358 89 V HA -0.276 3.844 4.120 0.000 0.000 0.246 89 V C 2.053 178.191 176.094 0.074 0.000 1.047 89 V CA 1.797 64.123 62.300 0.044 0.000 1.035 89 V CB -0.474 31.343 31.823 -0.011 0.000 0.658 89 V HN 0.437 nan 8.190 nan 0.000 0.452 90 D N -0.491 119.949 120.400 0.067 0.000 2.144 90 D HA -0.195 4.445 4.640 0.000 0.000 0.199 90 D C 1.888 178.237 176.300 0.083 0.000 0.984 90 D CA 1.326 55.363 54.000 0.063 0.000 0.834 90 D CB -0.309 40.525 40.800 0.058 0.000 0.955 90 D HN 0.479 nan 8.370 nan 0.000 0.465 91 F N 1.672 121.609 119.950 -0.020 0.000 2.134 91 F HA -0.146 4.381 4.527 0.000 0.000 0.299 91 F C 2.278 178.071 175.800 -0.012 0.000 1.097 91 F CA 1.530 59.514 58.000 -0.026 0.000 1.264 91 F CB -0.108 38.853 39.000 -0.065 0.000 1.001 91 F HN -0.064 nan 8.300 nan 0.000 0.479 92 A N 0.607 123.566 122.820 0.232 0.000 1.908 92 A HA -0.215 4.105 4.320 0.000 0.000 0.218 92 A C 2.302 179.904 177.584 0.030 0.000 1.181 92 A CA 1.902 54.038 52.037 0.167 0.000 0.627 92 A CB -0.756 18.427 19.000 0.304 0.000 0.818 92 A HN 0.461 nan 8.150 nan 0.000 0.445 93 R N -0.790 119.724 120.500 0.025 0.000 2.073 93 R HA -0.024 4.316 4.340 0.000 0.000 0.234 93 R C 2.059 178.323 176.300 -0.060 0.000 1.134 93 R CA 1.619 57.716 56.100 -0.005 0.000 0.952 93 R CB -0.468 29.834 30.300 0.003 0.000 0.850 93 R HN 0.568 nan 8.270 nan 0.000 0.433 94 I N -0.004 120.498 120.570 -0.113 0.000 2.226 94 I HA -0.300 3.870 4.170 0.000 0.000 0.245 94 I C 2.580 178.572 176.117 -0.208 0.000 1.100 94 I CA 1.173 62.379 61.300 -0.157 0.000 1.374 94 I CB -0.265 37.619 38.000 -0.195 0.000 1.057 94 I HN 0.159 nan 8.210 nan 0.000 0.413 95 S N 0.279 115.788 115.700 -0.318 0.000 2.368 95 S HA -0.201 4.269 4.470 0.000 0.000 0.225 95 S C 2.227 176.746 174.600 -0.134 0.000 1.030 95 S CA 1.430 59.453 58.200 -0.295 0.000 0.999 95 S CB -0.251 62.732 63.200 -0.361 0.000 0.844 95 S HN 0.482 nan 8.310 nan 0.000 0.459 96 A N 1.280 124.046 122.820 -0.089 0.000 1.883 96 A HA -0.149 4.171 4.320 0.000 0.000 0.217 96 A C 2.206 179.779 177.584 -0.018 0.000 1.186 96 A CA 1.663 53.680 52.037 -0.033 0.000 0.624 96 A CB -0.775 18.225 19.000 0.000 0.000 0.822 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 Q N -0.390 119.391 119.800 -0.032 0.000 2.167 97 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 97 Q C 2.129 178.109 176.000 -0.033 0.000 0.970 97 Q CA 1.643 57.432 55.803 -0.022 0.000 0.855 97 Q CB -0.470 28.251 28.738 -0.027 0.000 0.911 97 Q HN 0.837 nan 8.270 nan 0.000 0.438 98 Q N 0.416 120.180 119.800 -0.060 0.000 2.124 98 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 98 Q C 1.987 177.964 176.000 -0.039 0.000 0.977 98 Q CA 1.401 57.166 55.803 -0.064 0.000 0.850 98 Q CB -0.049 28.636 28.738 -0.089 0.000 0.901 98 Q HN 0.455 nan 8.270 nan 0.000 0.429 99 E N 0.927 121.129 120.200 0.004 0.000 2.106 99 E HA -0.175 4.175 4.350 0.000 0.000 0.192 99 E C 1.672 178.341 176.600 0.114 0.000 0.984 99 E CA 0.841 57.301 56.400 0.100 0.000 0.806 99 E CB 0.206 29.976 29.700 0.116 0.000 0.750 99 E HN 0.173 nan 8.360 nan 0.000 0.458 100 K N -0.000 120.435 120.400 0.059 0.000 2.057 100 K HA -0.099 4.221 4.320 0.000 0.000 0.207 100 K C 2.122 178.735 176.600 0.021 0.000 1.049 100 K CA 1.226 57.548 56.287 0.057 0.000 0.931 100 K CB 0.043 32.570 32.500 0.045 0.000 0.714 100 K HN 0.057 nan 8.250 nan 0.000 0.440 101 V N 1.174 121.078 119.914 -0.016 0.000 2.427 101 V HA -0.225 3.895 4.120 0.000 0.000 0.248 101 V C 2.076 178.109 176.094 -0.101 0.000 1.051 101 V CA 1.998 64.271 62.300 -0.046 0.000 1.048 101 V CB -0.510 31.282 31.823 -0.051 0.000 0.666 101 V HN 0.400 nan 8.190 nan 0.000 0.456 102 T N -0.912 113.534 114.554 -0.181 0.000 2.777 102 T HA -0.134 4.216 4.350 0.000 0.000 0.266 102 T C 1.519 175.927 174.700 -0.485 0.000 1.040 102 T CA 1.797 63.650 62.100 -0.412 0.000 1.141 102 T CB -0.233 68.229 68.868 -0.677 0.000 0.868 102 T HN 0.561 nan 8.240 nan 0.000 0.444 103 Y N -0.417 119.873 120.300 -0.017 0.000 2.430 103 Y HA 0.460 5.010 4.550 -0.000 0.000 0.248 103 Y C 1.988 177.879 175.900 -0.014 0.000 1.108 103 Y CA -0.203 57.887 58.100 -0.016 0.000 1.264 103 Y CB 0.338 38.786 38.460 -0.019 0.000 1.172 103 Y HN 0.302 nan 8.280 nan 0.000 0.520 104 G N 0.466 109.332 108.800 0.110 0.000 2.241 104 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 104 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 104 G C 0.336 175.275 174.900 0.066 0.000 0.998 104 G CA 0.385 45.526 45.100 0.068 0.000 0.621 104 G HN 0.711 nan 8.290 nan 0.000 0.519 105 S N -1.681 114.072 115.700 0.089 0.000 2.661 105 S HA 0.685 5.155 4.470 0.000 0.000 0.268 105 S C -1.093 173.536 174.600 0.047 0.000 1.162 105 S CA -0.388 57.841 58.200 0.049 0.000 0.817 105 S CB 1.757 64.960 63.200 0.005 0.000 1.141 105 S HN 1.077 nan 8.310 nan 0.000 0.477 106 L N 2.730 123.959 121.223 0.011 0.000 2.371 106 L HA 0.460 4.800 4.340 0.000 0.000 0.262 106 L C 0.571 177.416 176.870 -0.041 0.000 1.054 106 L CA -0.492 54.346 54.840 -0.004 0.000 0.924 106 L CB 0.715 42.786 42.059 0.021 0.000 1.295 106 L HN 0.760 nan 8.230 nan 0.000 0.441 107 V N 2.126 121.995 119.914 -0.074 0.000 2.295 107 V HA -0.129 3.991 4.120 0.000 0.000 0.246 107 V C 0.940 176.997 176.094 -0.062 0.000 1.049 107 V CA 1.359 63.610 62.300 -0.082 0.000 1.024 107 V CB -0.413 31.341 31.823 -0.116 0.000 0.648 107 V HN 0.726 nan 8.190 nan 0.000 0.447 108 N N -0.634 118.025 118.700 -0.068 0.000 2.540 108 N HA 0.315 5.055 4.740 0.000 0.000 0.275 108 N C 0.424 175.898 175.510 -0.058 0.000 1.053 108 N CA -0.246 52.778 53.050 -0.044 0.000 0.876 108 N CB 1.481 39.936 38.487 -0.054 0.000 1.284 108 N HN 0.154 nan 8.380 nan 0.000 0.518 109 I N 1.560 122.119 120.570 -0.019 0.000 2.399 109 I HA -0.274 3.896 4.170 0.000 0.000 0.254 109 I C 2.118 178.075 176.117 -0.267 0.000 1.146 109 I CA 1.051 62.313 61.300 -0.063 0.000 1.412 109 I CB 0.121 38.169 38.000 0.080 0.000 1.076 109 I HN 0.654 nan 8.210 nan 0.000 0.432 110 E N 1.154 121.188 120.200 -0.276 0.000 2.130 110 E HA -0.274 4.076 4.350 0.000 0.000 0.196 110 E C 1.728 178.082 176.600 -0.410 0.000 0.998 110 E CA 1.870 57.932 56.400 -0.563 0.000 0.806 110 E CB 0.011 29.585 29.700 -0.210 0.000 0.738 110 E HN 0.597 nan 8.360 nan 0.000 0.459 111 N N 0.155 118.710 118.700 -0.243 0.000 2.216 111 N HA -0.132 4.608 4.740 0.000 0.000 0.183 111 N C 1.689 177.084 175.510 -0.191 0.000 1.017 111 N CA 0.724 53.666 53.050 -0.179 0.000 0.861 111 N CB -0.161 38.255 38.487 -0.120 0.000 0.986 111 N HN 0.089 nan 8.380 nan 0.000 0.428 112 L N 0.822 121.913 121.223 -0.220 0.000 2.013 112 L HA -0.138 4.202 4.340 0.000 0.000 0.212 112 L C 1.749 178.400 176.870 -0.365 0.000 1.073 112 L CA 1.559 56.254 54.840 -0.242 0.000 0.753 112 L CB -0.599 41.313 42.059 -0.246 0.000 0.890 112 L HN 0.008 nan 8.230 nan 0.000 0.432 113 V N -0.307 119.271 119.914 -0.560 0.000 2.358 113 V HA -0.285 3.835 4.120 0.000 0.000 0.246 113 V C 2.604 178.490 176.094 -0.347 0.000 1.047 113 V CA 2.040 63.940 62.300 -0.668 0.000 1.035 113 V CB -0.730 30.607 31.823 -0.810 0.000 0.658 113 V HN 0.464 nan 8.190 nan 0.000 0.452 114 K N -0.097 120.134 120.400 -0.282 0.000 2.063 114 K HA -0.196 4.124 4.320 0.000 0.000 0.208 114 K C 2.386 178.941 176.600 -0.076 0.000 1.048 114 K CA 1.571 57.769 56.287 -0.148 0.000 0.928 114 K CB -0.267 32.159 32.500 -0.122 0.000 0.713 114 K HN 0.421 nan 8.250 nan 0.000 0.442 115 R N 0.405 120.872 120.500 -0.055 0.000 2.081 115 R HA -0.096 4.244 4.340 0.000 0.000 0.235 115 R C 2.333 178.698 176.300 0.109 0.000 1.131 115 R CA 1.208 57.344 56.100 0.059 0.000 0.960 115 R CB -0.398 29.955 30.300 0.089 0.000 0.856 115 R HN 0.023 nan 8.270 nan 0.000 0.436 116 V N 0.989 120.932 119.914 0.048 0.000 2.358 116 V HA -0.205 3.915 4.120 0.000 0.000 0.246 116 V C 2.445 178.467 176.094 -0.118 0.000 1.047 116 V CA 1.914 64.199 62.300 -0.025 0.000 1.035 116 V CB -0.666 31.175 31.823 0.030 0.000 0.658 116 V HN 0.386 nan 8.190 nan 0.000 0.452 117 A N -0.211 122.568 122.820 -0.069 0.000 1.972 117 A HA -0.232 4.088 4.320 0.000 0.000 0.219 117 A C 1.947 179.511 177.584 -0.032 0.000 1.169 117 A CA 1.952 53.965 52.037 -0.041 0.000 0.635 117 A CB -0.519 18.467 19.000 -0.024 0.000 0.810 117 A HN 0.540 nan 8.150 nan 0.000 0.446 118 D N -1.001 119.383 120.400 -0.026 0.000 2.123 118 D HA -0.112 4.528 4.640 0.000 0.000 0.200 118 D C 2.069 178.373 176.300 0.007 0.000 0.976 118 D CA 1.551 55.558 54.000 0.012 0.000 0.831 118 D CB -0.364 40.457 40.800 0.034 0.000 0.974 118 D HN 0.512 nan 8.370 nan 0.000 0.469 119 Q N 0.324 120.063 119.800 -0.101 0.000 2.096 119 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 119 Q C 2.025 177.963 176.000 -0.103 0.000 0.982 119 Q CA 1.478 57.151 55.803 -0.217 0.000 0.850 119 Q CB -0.234 28.050 28.738 -0.757 0.000 0.901 119 Q HN 0.285 nan 8.270 nan 0.000 0.422 120 M N -0.529 118.999 119.600 -0.121 0.000 2.132 120 M HA -0.146 4.334 4.480 0.000 0.000 0.263 120 M C 2.292 178.680 176.300 0.146 0.000 1.065 120 M CA 1.597 56.913 55.300 0.026 0.000 1.122 120 M CB -0.342 32.233 32.600 -0.041 0.000 1.365 120 M HN 0.266 nan 8.290 nan 0.000 0.411 121 Q N 0.916 120.778 119.800 0.102 0.000 2.124 121 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 121 Q C 1.836 177.941 176.000 0.175 0.000 0.977 121 Q CA 1.697 57.568 55.803 0.112 0.000 0.850 121 Q CB -0.234 28.550 28.738 0.078 0.000 0.901 121 Q HN 0.587 nan 8.270 nan 0.000 0.429 122 Q N -0.696 119.253 119.800 0.247 0.000 2.112 122 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 122 Q C 1.356 177.594 176.000 0.397 0.000 0.987 122 Q CA 1.508 57.534 55.803 0.372 0.000 0.858 122 Q CB -0.127 28.833 28.738 0.372 0.000 0.905 122 Q HN 0.467 nan 8.270 nan 0.000 0.420 123 Y N -0.314 120.064 120.300 0.131 0.000 2.553 123 Y HA -0.044 4.506 4.550 -0.000 0.000 0.303 123 Y C 1.909 177.830 175.900 0.034 0.000 1.194 123 Y CA 1.124 59.266 58.100 0.071 0.000 1.305 123 Y CB -0.018 38.443 38.460 0.001 0.000 1.045 123 Y HN 0.156 nan 8.280 nan 0.000 0.514 124 T N -4.468 110.175 114.554 0.149 0.000 3.085 124 T HA 0.121 4.471 4.350 0.000 0.000 0.264 124 T C 1.201 175.862 174.700 -0.065 0.000 1.019 124 T CA 0.105 62.220 62.100 0.025 0.000 0.910 124 T CB 0.305 69.179 68.868 0.011 0.000 1.059 124 T HN 0.353 nan 8.240 nan 0.000 0.542 125 Q N -0.550 119.209 119.800 -0.069 0.000 2.254 125 Q HA 0.320 4.660 4.340 0.000 0.000 0.259 125 Q C -0.982 174.751 176.000 -0.446 0.000 0.815 125 Q CA -0.309 55.329 55.803 -0.275 0.000 0.961 125 Q CB 0.820 29.346 28.738 -0.354 0.000 1.140 125 Q HN 0.632 nan 8.270 nan 0.000 0.502 126 Y N 0.006 120.253 120.300 -0.087 0.000 2.331 126 Y HA 0.579 5.129 4.550 0.000 0.000 0.338 126 Y C 0.770 176.598 175.900 -0.120 0.000 0.992 126 Y CA -0.752 57.288 58.100 -0.101 0.000 1.121 126 Y CB 1.586 39.971 38.460 -0.124 0.000 1.184 126 Y HN 0.049 nan 8.280 nan 0.000 0.469 127 G N 0.716 109.526 108.800 0.017 0.000 2.614 127 G HA2 0.375 4.335 3.960 0.000 0.000 0.239 127 G HA3 0.375 4.335 3.960 0.000 0.000 0.239 127 G C 0.895 175.782 174.900 -0.021 0.000 1.240 127 G CA 0.246 45.336 45.100 -0.017 0.000 0.842 127 G HN 1.247 nan 8.290 nan 0.000 0.584 128 G N -1.559 107.215 108.800 -0.043 0.000 2.213 128 G HA2 0.015 3.975 3.960 0.000 0.000 0.226 128 G HA3 0.015 3.975 3.960 0.000 0.000 0.226 128 G C 0.311 175.156 174.900 -0.093 0.000 0.992 128 G CA 0.727 45.792 45.100 -0.057 0.000 0.632 128 G HN 2.130 nan 8.290 nan 0.000 0.511 129 V N -1.701 118.138 119.914 -0.124 0.000 3.040 129 V HA 0.947 5.067 4.120 0.000 0.000 0.312 129 V C 0.020 176.064 176.094 -0.083 0.000 1.115 129 V CA -0.776 61.430 62.300 -0.157 0.000 0.998 129 V CB 1.653 33.226 31.823 -0.417 0.000 1.042 129 V HN 0.912 nan 8.190 nan 0.000 0.433 130 R N 1.454 121.930 120.500 -0.041 0.000 2.643 130 R HA 0.792 5.132 4.340 0.000 0.000 0.272 130 R C -2.803 173.506 176.300 0.015 0.000 0.995 130 R CA -1.801 54.292 56.100 -0.011 0.000 1.032 130 R CB 0.844 31.139 30.300 -0.009 0.000 1.126 130 R HN 0.481 nan 8.270 nan 0.000 0.505 131 P HA -0.003 nan 4.420 nan 0.000 0.272 131 P C -1.132 176.149 177.300 -0.033 0.000 1.240 131 P CA -0.129 63.002 63.100 0.051 0.000 0.791 131 P CB 0.202 31.948 31.700 0.078 0.000 0.978 132 Y N -0.276 120.037 120.300 0.021 0.000 2.442 132 Y HA 0.300 4.850 4.550 0.000 0.000 0.330 132 Y C 1.846 177.747 175.900 0.003 0.000 1.129 132 Y CA 0.292 58.379 58.100 -0.021 0.000 1.365 132 Y CB -0.049 38.357 38.460 -0.090 0.000 1.233 132 Y HN 0.380 nan 8.280 nan 0.000 0.529 133 G N 3.409 112.292 108.800 0.138 0.000 3.541 133 G HA2 0.416 4.376 3.960 0.000 0.000 0.253 133 G HA3 0.416 4.376 3.960 0.000 0.000 0.253 133 G C -0.894 174.054 174.900 0.080 0.000 1.017 133 G CA -0.096 45.061 45.100 0.095 0.000 1.832 133 G HN 0.404 nan 8.290 nan 0.000 0.649 134 V N -0.207 119.756 119.914 0.082 0.000 2.888 134 V HA 0.560 4.680 4.120 0.000 0.000 0.309 134 V C -0.256 175.850 176.094 0.019 0.000 1.114 134 V CA -0.784 61.538 62.300 0.035 0.000 0.940 134 V CB 2.218 34.049 31.823 0.013 0.000 1.021 134 V HN 0.293 nan 8.190 nan 0.000 0.426 135 S N 3.442 119.141 115.700 -0.002 0.000 2.537 135 S HA 0.899 5.369 4.470 0.000 0.000 0.301 135 S C -0.952 173.616 174.600 -0.053 0.000 1.092 135 S CA -0.494 57.702 58.200 -0.008 0.000 1.048 135 S CB 1.514 64.713 63.200 -0.002 0.000 1.053 135 S HN 0.460 nan 8.310 nan 0.000 0.501 136 L N 2.292 123.482 121.223 -0.055 0.000 2.381 136 L HA 0.646 4.987 4.340 0.000 0.000 0.268 136 L C -0.816 175.973 176.870 -0.136 0.000 0.997 136 L CA -0.310 54.420 54.840 -0.183 0.000 0.818 136 L CB 1.343 43.204 42.059 -0.330 0.000 1.310 136 L HN 0.536 nan 8.230 nan 0.000 0.416 137 I N 1.738 122.179 120.570 -0.215 0.000 2.412 137 I HA 0.441 4.611 4.170 0.000 0.000 0.296 137 I C -1.061 174.920 176.117 -0.227 0.000 0.987 137 I CA -0.248 60.995 61.300 -0.095 0.000 1.180 137 I CB 1.332 39.291 38.000 -0.069 0.000 1.340 137 I HN 0.328 nan 8.210 nan 0.000 0.455 138 F N 4.519 124.547 119.950 0.130 0.000 2.482 138 F HA 0.746 5.273 4.527 0.000 0.000 0.331 138 F C 0.233 176.156 175.800 0.206 0.000 1.115 138 F CA -0.505 57.584 58.000 0.149 0.000 0.955 138 F CB 1.939 41.037 39.000 0.165 0.000 1.136 138 F HN 0.412 nan 8.300 nan 0.000 0.452 139 A N 2.166 125.204 122.820 0.364 0.000 2.455 139 A HA 0.948 5.268 4.320 0.000 0.000 0.300 139 A C -0.519 177.307 177.584 0.403 0.000 1.040 139 A CA -0.190 52.044 52.037 0.329 0.000 0.697 139 A CB 1.543 20.697 19.000 0.257 0.000 1.265 139 A HN 1.085 nan 8.150 nan 0.000 0.407 140 G N 0.291 109.279 108.800 0.313 0.000 2.430 140 G HA2 0.527 4.487 3.960 0.000 0.000 0.300 140 G HA3 0.527 4.487 3.960 0.000 0.000 0.300 140 G C -1.708 173.285 174.900 0.154 0.000 1.330 140 G CA -0.604 44.679 45.100 0.305 0.000 0.813 140 G HN 0.654 nan 8.290 nan 0.000 0.487 141 I N 1.778 122.432 120.570 0.138 0.000 2.441 141 I HA 0.516 4.686 4.170 0.000 0.000 0.295 141 I C -0.651 175.498 176.117 0.053 0.000 0.994 141 I CA -0.563 60.773 61.300 0.061 0.000 1.144 141 I CB 1.241 39.257 38.000 0.027 0.000 1.314 141 I HN 0.831 nan 8.210 nan 0.000 0.445 142 D N 3.656 124.067 120.400 0.018 0.000 2.837 142 D HA 0.206 4.846 4.640 0.000 0.000 0.294 142 D C 0.216 176.494 176.300 -0.038 0.000 1.158 142 D CA -0.480 53.511 54.000 -0.014 0.000 1.073 142 D CB 0.715 41.526 40.800 0.019 0.000 1.419 142 D HN 0.381 nan 8.370 nan 0.000 0.584 143 Q N -0.998 118.775 119.800 -0.044 0.000 2.369 143 Q HA 0.064 4.404 4.340 0.000 0.000 0.206 143 Q C 1.519 177.501 176.000 -0.030 0.000 0.963 143 Q CA 0.676 56.451 55.803 -0.046 0.000 0.894 143 Q CB -0.093 28.614 28.738 -0.052 0.000 0.965 143 Q HN 0.432 nan 8.270 nan 0.000 0.475 144 I N -0.820 119.740 120.570 -0.015 0.000 2.480 144 I HA -0.016 4.154 4.170 0.000 0.000 0.251 144 I C 1.216 177.326 176.117 -0.012 0.000 1.124 144 I CA 1.147 62.442 61.300 -0.008 0.000 1.444 144 I CB 0.158 38.164 38.000 0.011 0.000 1.098 144 I HN 0.211 nan 8.210 nan 0.000 0.428 145 G N -0.937 107.856 108.800 -0.012 0.000 2.332 145 G HA2 0.094 4.054 3.960 0.000 0.000 0.265 145 G HA3 0.094 4.054 3.960 0.000 0.000 0.265 145 G C -3.059 171.829 174.900 -0.020 0.000 1.329 145 G CA -0.942 44.144 45.100 -0.024 0.000 0.949 145 G HN -0.226 nan 8.290 nan 0.000 0.476 146 P HA 0.528 nan 4.420 nan 0.000 0.281 146 P C -0.683 176.602 177.300 -0.026 0.000 1.252 146 P CA -0.150 62.920 63.100 -0.051 0.000 0.778 146 P CB 0.863 32.485 31.700 -0.129 0.000 0.895 147 R N 2.723 123.238 120.500 0.026 0.000 2.803 147 R HA 0.753 5.093 4.340 0.000 0.000 0.276 147 R C -1.144 175.172 176.300 0.028 0.000 0.978 147 R CA -1.108 55.002 56.100 0.017 0.000 0.939 147 R CB 1.451 31.879 30.300 0.214 0.000 1.179 147 R HN 0.380 nan 8.270 nan 0.000 0.472 148 L N 2.125 123.252 121.223 -0.161 0.000 2.541 148 L HA 0.525 4.865 4.340 0.000 0.000 0.266 148 L C -1.822 174.941 176.870 -0.179 0.000 0.966 148 L CA -0.254 54.566 54.840 -0.034 0.000 0.871 148 L CB 1.095 43.152 42.059 -0.002 0.000 1.232 148 L HN 0.507 nan 8.230 nan 0.000 0.408 149 F N 2.403 122.495 119.950 0.236 0.000 2.561 149 F HA 0.661 5.188 4.527 -0.000 0.000 0.321 149 F C -0.092 175.888 175.800 0.300 0.000 1.065 149 F CA -0.497 57.669 58.000 0.276 0.000 0.934 149 F CB 1.955 41.083 39.000 0.213 0.000 1.215 149 F HN 0.594 nan 8.300 nan 0.000 0.471 150 D N -0.036 120.679 120.400 0.525 0.000 2.467 150 D HA 0.594 5.234 4.640 0.000 0.000 0.245 150 D C -1.331 175.170 176.300 0.335 0.000 1.038 150 D CA -0.825 53.381 54.000 0.343 0.000 1.038 150 D CB 1.808 42.703 40.800 0.159 0.000 1.278 150 D HN 0.672 nan 8.370 nan 0.000 0.564 151 C N 1.801 121.238 119.300 0.229 0.000 2.989 151 C HA 0.559 5.019 4.460 0.000 0.000 0.397 151 C C -1.811 173.247 174.990 0.113 0.000 1.022 151 C CA -0.442 58.688 59.018 0.186 0.000 1.232 151 C CB 0.317 28.207 27.740 0.250 0.000 1.638 151 C HN 0.823 nan 8.230 nan 0.000 0.534 152 D N 4.894 125.348 120.400 0.091 0.000 2.525 152 D HA 0.576 5.216 4.640 0.000 0.000 0.249 152 D C -2.248 174.088 176.300 0.060 0.000 1.072 152 D CA -1.629 52.412 54.000 0.068 0.000 1.067 152 D CB 0.907 41.749 40.800 0.070 0.000 1.282 152 D HN 0.223 nan 8.370 nan 0.000 0.587 153 P HA 0.014 nan 4.420 nan 0.000 0.221 153 P C 0.886 178.233 177.300 0.079 0.000 1.145 153 P CA 1.900 65.050 63.100 0.083 0.000 0.795 153 P CB 0.006 31.758 31.700 0.086 0.000 0.775 154 A N -0.976 121.879 122.820 0.059 0.000 2.169 154 A HA 0.389 4.709 4.320 0.000 0.000 0.212 154 A C 1.712 179.325 177.584 0.049 0.000 1.153 154 A CA 0.893 52.957 52.037 0.045 0.000 0.756 154 A CB -1.172 17.847 19.000 0.031 0.000 0.813 154 A HN 0.241 nan 8.150 nan 0.000 0.471 155 G N -1.201 107.629 108.800 0.051 0.000 2.136 155 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 155 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 155 G C 0.281 175.208 174.900 0.044 0.000 0.989 155 G CA 0.366 45.490 45.100 0.041 0.000 0.682 155 G HN 0.591 nan 8.290 nan 0.000 0.522 156 T N 0.880 115.467 114.554 0.056 0.000 2.851 156 T HA 0.587 4.937 4.350 0.000 0.000 0.298 156 T C 0.627 175.382 174.700 0.093 0.000 0.977 156 T CA 0.295 62.434 62.100 0.065 0.000 1.126 156 T CB 1.455 70.364 68.868 0.067 0.000 0.916 156 T HN 0.329 nan 8.240 nan 0.000 0.529 157 I N 3.375 124.001 120.570 0.094 0.000 2.530 157 I HA 0.447 4.617 4.170 0.000 0.000 0.297 157 I C -0.125 176.082 176.117 0.151 0.000 1.011 157 I CA -0.830 60.556 61.300 0.143 0.000 1.107 157 I CB 2.054 40.113 38.000 0.098 0.000 1.285 157 I HN 0.611 nan 8.210 nan 0.000 0.436 158 N N 3.074 121.906 118.700 0.220 0.000 2.277 158 N HA 0.270 5.010 4.740 0.000 0.000 0.286 158 N C -1.523 173.973 175.510 -0.024 0.000 1.140 158 N CA -0.833 52.224 53.050 0.011 0.000 0.799 158 N CB 2.365 40.713 38.487 -0.231 0.000 1.596 158 N HN 0.525 nan 8.380 nan 0.000 0.473 159 E N 1.326 121.356 120.200 -0.283 0.000 2.216 159 E HA 0.348 4.698 4.350 0.000 0.000 0.279 159 E C -1.299 174.961 176.600 -0.567 0.000 0.997 159 E CA -0.306 55.783 56.400 -0.518 0.000 0.817 159 E CB 0.822 30.150 29.700 -0.620 0.000 1.096 159 E HN 0.439 nan 8.360 nan 0.000 0.393 160 Y N 1.581 121.732 120.300 -0.249 0.000 2.605 160 Y HA 0.265 4.815 4.550 -0.000 0.000 0.343 160 Y C 0.866 176.662 175.900 -0.173 0.000 1.036 160 Y CA -0.798 57.202 58.100 -0.166 0.000 1.065 160 Y CB 1.599 39.980 38.460 -0.132 0.000 1.288 160 Y HN 0.436 nan 8.280 nan 0.000 0.481 161 K N 1.003 121.415 120.400 0.019 0.000 2.211 161 K HA 0.480 4.800 4.320 0.000 0.000 0.201 161 K C -0.255 176.200 176.600 -0.241 0.000 1.052 161 K CA 0.852 57.097 56.287 -0.071 0.000 0.973 161 K CB 0.467 32.943 32.500 -0.041 0.000 0.766 161 K HN 0.579 nan 8.250 nan 0.000 0.466 162 A N 0.028 122.687 122.820 -0.268 0.000 2.589 162 A HA 0.591 4.911 4.320 0.000 0.000 0.296 162 A C -0.923 176.506 177.584 -0.258 0.000 1.062 162 A CA -0.544 51.306 52.037 -0.311 0.000 0.686 162 A CB 1.966 20.614 19.000 -0.586 0.000 1.282 162 A HN -0.055 nan 8.150 nan 0.000 0.404 163 T N -0.848 113.526 114.554 -0.300 0.000 2.718 163 T HA 0.829 5.179 4.350 0.000 0.000 0.306 163 T C -1.284 173.246 174.700 -0.283 0.000 1.485 163 T CA 0.466 62.299 62.100 -0.445 0.000 0.997 163 T CB 1.448 69.680 68.868 -1.059 0.000 1.504 163 T HN 2.431 nan 8.240 nan 0.000 0.497 164 A N 1.134 123.798 122.820 -0.260 0.000 2.569 164 A HA 0.954 5.274 4.320 0.000 0.000 0.290 164 A C -1.336 176.162 177.584 -0.142 0.000 1.136 164 A CA -0.767 51.170 52.037 -0.165 0.000 0.710 164 A CB 1.163 20.093 19.000 -0.117 0.000 1.303 164 A HN 1.291 nan 8.150 nan 0.000 0.413 165 I N -2.740 117.768 120.570 -0.103 0.000 2.994 165 I HA 0.914 5.084 4.170 0.000 0.000 0.306 165 I C 0.186 176.268 176.117 -0.059 0.000 1.195 165 I CA -0.266 60.988 61.300 -0.075 0.000 1.001 165 I CB 2.031 39.987 38.000 -0.073 0.000 1.244 165 I HN 2.135 nan 8.210 nan 0.000 0.437 166 G N 2.826 111.601 108.800 -0.040 0.000 2.549 166 G HA2 -0.150 3.810 3.960 0.000 0.000 0.404 166 G HA3 -0.150 3.810 3.960 0.000 0.000 0.404 166 G C 0.307 175.192 174.900 -0.025 0.000 1.292 166 G CA -0.003 45.078 45.100 -0.033 0.000 0.935 166 G HN 1.373 nan 8.290 nan 0.000 0.512 167 S N -0.797 114.890 115.700 -0.022 0.000 2.359 167 S HA 0.043 4.513 4.470 0.000 0.000 0.224 167 S C 2.358 176.948 174.600 -0.017 0.000 1.035 167 S CA 2.261 60.451 58.200 -0.016 0.000 1.018 167 S CB -0.578 62.612 63.200 -0.016 0.000 0.876 167 S HN 2.184 nan 8.310 nan 0.000 0.448 168 G N 1.155 109.939 108.800 -0.027 0.000 3.210 168 G HA2 0.106 4.066 3.960 0.000 0.000 0.220 168 G HA3 0.106 4.066 3.960 0.000 0.000 0.220 168 G C 0.988 175.870 174.900 -0.030 0.000 1.200 168 G CA -0.090 44.993 45.100 -0.028 0.000 0.834 168 G HN 0.490 nan 8.290 nan 0.000 0.524 169 K N 0.759 121.142 120.400 -0.029 0.000 2.034 169 K HA -0.192 4.128 4.320 0.000 0.000 0.214 169 K C 1.666 178.255 176.600 -0.018 0.000 1.051 169 K CA 1.959 58.225 56.287 -0.034 0.000 0.931 169 K CB -0.031 32.451 32.500 -0.031 0.000 0.715 169 K HN 0.174 nan 8.250 nan 0.000 0.446 170 D N -0.083 120.316 120.400 -0.002 0.000 2.117 170 D HA -0.102 4.538 4.640 0.000 0.000 0.198 170 D C 1.823 178.140 176.300 0.028 0.000 0.982 170 D CA 1.204 55.213 54.000 0.014 0.000 0.828 170 D CB -0.333 40.479 40.800 0.019 0.000 0.967 170 D HN 0.350 nan 8.370 nan 0.000 0.464 171 A N 0.939 123.773 122.820 0.024 0.000 1.873 171 A HA -0.188 4.132 4.320 0.000 0.000 0.218 171 A C 2.549 180.170 177.584 0.062 0.000 1.193 171 A CA 1.774 53.836 52.037 0.042 0.000 0.629 171 A CB -0.950 18.060 19.000 0.017 0.000 0.826 171 A HN 0.153 nan 8.150 nan 0.000 0.447 172 V N -0.438 119.483 119.914 0.011 0.000 2.407 172 V HA -0.215 3.905 4.120 0.000 0.000 0.248 172 V C 2.531 178.660 176.094 0.058 0.000 1.055 172 V CA 1.909 64.207 62.300 -0.003 0.000 1.049 172 V CB -0.732 31.053 31.823 -0.063 0.000 0.662 172 V HN 0.376 nan 8.190 nan 0.000 0.455 173 V N 0.918 120.852 119.914 0.034 0.000 2.323 173 V HA -0.183 3.937 4.120 0.000 0.000 0.244 173 V C 2.635 178.775 176.094 0.077 0.000 1.041 173 V CA 2.128 64.447 62.300 0.031 0.000 1.025 173 V CB -0.627 31.196 31.823 0.000 0.000 0.656 173 V HN 0.746 nan 8.190 nan 0.000 0.451 174 S N 0.076 115.829 115.700 0.088 0.000 2.383 174 S HA -0.199 4.271 4.470 0.000 0.000 0.227 174 S C 1.934 176.603 174.600 0.115 0.000 1.026 174 S CA 1.375 59.626 58.200 0.084 0.000 0.981 174 S CB -0.775 62.466 63.200 0.068 0.000 0.818 174 S HN 0.490 nan 8.310 nan 0.000 0.472 175 F N 2.494 122.453 119.950 0.014 0.000 2.126 175 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 175 F C 1.892 177.716 175.800 0.039 0.000 1.096 175 F CA 1.153 59.167 58.000 0.022 0.000 1.255 175 F CB -0.379 38.630 39.000 0.016 0.000 0.997 175 F HN 0.126 nan 8.300 nan 0.000 0.479 176 L N -0.290 121.143 121.223 0.351 0.000 2.156 176 L HA -0.151 4.189 4.340 0.000 0.000 0.208 176 L C 2.354 179.313 176.870 0.147 0.000 1.095 176 L CA 1.306 56.306 54.840 0.266 0.000 0.770 176 L CB -0.641 41.514 42.059 0.160 0.000 0.914 176 L HN 0.122 nan 8.230 nan 0.000 0.439 177 E N -0.059 120.194 120.200 0.090 0.000 2.118 177 E HA -0.217 4.133 4.350 0.000 0.000 0.195 177 E C 2.343 178.962 176.600 0.032 0.000 0.992 177 E CA 1.168 57.606 56.400 0.063 0.000 0.804 177 E CB 0.171 29.899 29.700 0.047 0.000 0.741 177 E HN 0.327 nan 8.360 nan 0.000 0.458 178 R N -0.011 120.469 120.500 -0.032 0.000 2.055 178 R HA -0.046 4.294 4.340 0.000 0.000 0.228 178 R C 1.878 178.110 176.300 -0.112 0.000 1.143 178 R CA 1.170 57.209 56.100 -0.102 0.000 0.945 178 R CB -0.027 30.149 30.300 -0.206 0.000 0.841 178 R HN 0.096 nan 8.270 nan 0.000 0.429 179 E N -0.090 120.002 120.200 -0.180 0.000 2.447 179 E HA -0.036 4.314 4.350 0.000 0.000 0.195 179 E C -0.117 176.509 176.600 0.042 0.000 1.028 179 E CA 0.004 56.323 56.400 -0.135 0.000 0.876 179 E CB -0.082 29.445 29.700 -0.289 0.000 0.885 179 E HN 0.225 nan 8.360 nan 0.000 0.500 180 Y N 2.285 122.589 120.300 0.007 0.000 2.425 180 Y HA 0.135 4.685 4.550 0.000 0.000 0.331 180 Y C -0.021 175.899 175.900 0.034 0.000 1.157 180 Y CA 0.232 58.361 58.100 0.049 0.000 1.372 180 Y CB 0.469 38.970 38.460 0.067 0.000 1.253 180 Y HN -0.324 nan 8.280 nan 0.000 0.536 181 K N 5.092 125.060 120.400 -0.721 0.000 2.371 181 K HA 0.261 4.581 4.320 0.000 0.000 0.251 181 K C -0.971 175.085 176.600 -0.908 0.000 0.934 181 K CA -0.918 54.997 56.287 -0.620 0.000 0.798 181 K CB 1.782 34.120 32.500 -0.269 0.000 1.204 181 K HN 0.705 nan 8.250 nan 0.000 0.427 182 E N 1.823 121.734 120.200 -0.483 0.000 2.390 182 E HA 0.039 4.389 4.350 0.000 0.000 0.261 182 E C -0.246 176.295 176.600 -0.098 0.000 1.076 182 E CA -0.201 56.076 56.400 -0.206 0.000 0.905 182 E CB 0.319 30.009 29.700 -0.017 0.000 0.984 182 E HN 0.528 nan 8.360 nan 0.000 0.427 183 N N 0.408 119.112 118.700 0.007 0.000 2.776 183 N HA -0.188 4.552 4.740 0.000 0.000 0.250 183 N C -0.505 175.045 175.510 0.067 0.000 1.112 183 N CA 0.586 53.667 53.050 0.052 0.000 0.733 183 N CB -1.624 36.877 38.487 0.024 0.000 1.097 183 N HN 0.442 nan 8.380 nan 0.000 0.558 184 L N 0.914 122.173 121.223 0.062 0.000 2.483 184 L HA 0.148 4.488 4.340 0.000 0.000 0.275 184 L C -1.403 175.537 176.870 0.117 0.000 1.220 184 L CA -0.993 53.879 54.840 0.054 0.000 0.833 184 L CB -0.106 41.962 42.059 0.014 0.000 1.102 184 L HN -0.118 nan 8.230 nan 0.000 0.490 185 P HA -0.004 nan 4.420 nan 0.000 0.272 185 P C 0.337 177.554 177.300 -0.139 0.000 1.240 185 P CA -0.300 62.826 63.100 0.043 0.000 0.791 185 P CB 0.579 32.295 31.700 0.028 0.000 0.978 186 E N 1.484 121.510 120.200 -0.290 0.000 2.038 186 E HA -0.259 4.091 4.350 0.000 0.000 0.195 186 E C 1.409 177.811 176.600 -0.331 0.000 1.000 186 E CA 1.546 57.501 56.400 -0.741 0.000 0.803 186 E CB -0.132 29.290 29.700 -0.463 0.000 0.750 186 E HN 0.302 nan 8.360 nan 0.000 0.448 187 K N 0.165 120.528 120.400 -0.061 0.000 2.103 187 K HA -0.188 4.132 4.320 0.000 0.000 0.207 187 K C 2.185 178.861 176.600 0.126 0.000 1.048 187 K CA 1.616 57.989 56.287 0.143 0.000 0.930 187 K CB -0.121 32.483 32.500 0.173 0.000 0.716 187 K HN 0.262 nan 8.250 nan 0.000 0.444 188 E N 0.465 120.683 120.200 0.030 0.000 2.106 188 E HA -0.141 4.209 4.350 0.000 0.000 0.192 188 E C 2.040 178.643 176.600 0.004 0.000 0.984 188 E CA 0.836 57.257 56.400 0.036 0.000 0.806 188 E CB -0.056 29.655 29.700 0.017 0.000 0.750 188 E HN 0.312 nan 8.360 nan 0.000 0.458 189 A N 0.857 123.628 122.820 -0.081 0.000 1.883 189 A HA -0.177 4.143 4.320 0.000 0.000 0.217 189 A C 2.483 180.007 177.584 -0.101 0.000 1.186 189 A CA 1.383 53.371 52.037 -0.082 0.000 0.624 189 A CB -0.764 18.103 19.000 -0.221 0.000 0.822 189 A HN 0.132 nan 8.150 nan 0.000 0.444 190 V N -0.349 119.442 119.914 -0.204 0.000 2.407 190 V HA -0.226 3.894 4.120 0.000 0.000 0.248 190 V C 2.713 178.676 176.094 -0.218 0.000 1.055 190 V CA 2.437 64.534 62.300 -0.339 0.000 1.049 190 V CB -1.295 30.114 31.823 -0.690 0.000 0.662 190 V HN 0.612 nan 8.190 nan 0.000 0.455 191 T N 0.423 114.977 114.554 0.000 0.000 2.708 191 T HA -0.171 4.179 4.350 0.000 0.000 0.266 191 T C 1.921 176.661 174.700 0.065 0.000 1.037 191 T CA 1.769 63.947 62.100 0.130 0.000 1.146 191 T CB -0.367 68.621 68.868 0.200 0.000 0.865 191 T HN 0.293 nan 8.240 nan 0.000 0.435 192 L N 1.482 122.750 121.223 0.075 0.000 2.043 192 L HA -0.006 4.334 4.340 0.000 0.000 0.212 192 L C 2.502 179.407 176.870 0.058 0.000 1.075 192 L CA 2.143 57.061 54.840 0.130 0.000 0.752 192 L CB -1.252 40.905 42.059 0.163 0.000 0.891 192 L HN 0.310 nan 8.230 nan 0.000 0.432 193 G N -0.294 108.499 108.800 -0.012 0.000 2.421 193 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 193 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 193 G C 1.538 176.352 174.900 -0.143 0.000 1.171 193 G CA 0.897 45.950 45.100 -0.079 0.000 0.775 193 G HN 0.376 nan 8.290 nan 0.000 0.543 194 I N 0.853 121.347 120.570 -0.127 0.000 2.226 194 I HA -0.101 4.069 4.170 0.000 0.000 0.245 194 I C 2.627 178.657 176.117 -0.145 0.000 1.100 194 I CA 1.171 62.402 61.300 -0.115 0.000 1.374 194 I CB -0.844 37.128 38.000 -0.045 0.000 1.057 194 I HN 0.205 nan 8.210 nan 0.000 0.413 195 K N 0.832 121.148 120.400 -0.140 0.000 2.032 195 K HA -0.174 4.146 4.320 0.000 0.000 0.209 195 K C 2.219 178.420 176.600 -0.665 0.000 1.048 195 K CA 1.753 57.901 56.287 -0.230 0.000 0.927 195 K CB -0.157 32.332 32.500 -0.018 0.000 0.712 195 K HN 0.295 nan 8.250 nan 0.000 0.441 196 A N 1.308 123.597 122.820 -0.885 0.000 1.902 196 A HA -0.174 4.146 4.320 0.000 0.000 0.217 196 A C 2.074 179.322 177.584 -0.561 0.000 1.181 196 A CA 1.203 52.532 52.037 -1.180 0.000 0.623 196 A CB -0.545 18.127 19.000 -0.548 0.000 0.818 196 A HN 0.228 nan 8.150 nan 0.000 0.443 197 L N -0.141 120.880 121.223 -0.337 0.000 2.017 197 L HA -0.133 4.207 4.340 0.000 0.000 0.208 197 L C 2.261 179.023 176.870 -0.180 0.000 1.073 197 L CA 2.211 56.927 54.840 -0.207 0.000 0.745 197 L CB -0.593 41.374 42.059 -0.154 0.000 0.894 197 L HN 0.351 nan 8.230 nan 0.000 0.432 198 K N -0.735 119.554 120.400 -0.185 0.000 2.063 198 K HA -0.181 4.139 4.320 0.000 0.000 0.208 198 K C 2.126 178.654 176.600 -0.120 0.000 1.048 198 K CA 1.641 57.852 56.287 -0.126 0.000 0.928 198 K CB -0.373 32.067 32.500 -0.099 0.000 0.713 198 K HN 0.564 nan 8.250 nan 0.000 0.442 199 S N 0.454 116.035 115.700 -0.198 0.000 2.500 199 S HA -0.117 4.353 4.470 0.000 0.000 0.239 199 S C 1.765 176.337 174.600 -0.048 0.000 0.989 199 S CA 1.544 59.684 58.200 -0.100 0.000 0.951 199 S CB -0.234 62.902 63.200 -0.107 0.000 0.759 199 S HN 0.309 nan 8.310 nan 0.000 0.523 200 S N 0.161 115.815 115.700 -0.076 0.000 2.517 200 S HA 0.370 4.840 4.470 0.000 0.000 0.214 200 S C 0.451 175.031 174.600 -0.033 0.000 0.991 200 S CA -0.696 57.478 58.200 -0.044 0.000 0.906 200 S CB -0.515 62.650 63.200 -0.058 0.000 0.789 200 S HN 0.481 nan 8.310 nan 0.000 0.513 201 L N 2.636 123.836 121.223 -0.037 0.000 2.436 201 L HA 0.323 4.663 4.340 0.000 0.000 0.265 201 L C 0.195 177.057 176.870 -0.012 0.000 1.168 201 L CA -0.677 54.148 54.840 -0.025 0.000 0.815 201 L CB 0.392 42.434 42.059 -0.028 0.000 1.109 201 L HN 0.180 nan 8.230 nan 0.000 0.462 202 E N 2.242 122.436 120.200 -0.009 0.000 2.498 202 E HA 0.004 4.354 4.350 0.000 0.000 0.252 202 E C -0.241 176.358 176.600 -0.002 0.000 1.025 202 E CA -0.180 56.218 56.400 -0.003 0.000 0.938 202 E CB -0.014 29.684 29.700 -0.004 0.000 0.947 202 E HN 0.410 nan 8.360 nan 0.000 0.478 203 E N 0.971 121.173 120.200 0.002 0.000 2.422 203 E HA 0.274 4.624 4.350 0.000 0.000 0.260 203 E C 0.905 177.506 176.600 0.002 0.000 1.108 203 E CA -0.034 56.368 56.400 0.004 0.000 0.943 203 E CB 0.160 29.865 29.700 0.009 0.000 0.961 203 E HN 0.602 nan 8.360 nan 0.000 0.443 204 G N 0.508 109.309 108.800 0.003 0.000 2.295 204 G HA2 -0.332 3.628 3.960 0.000 0.000 0.287 204 G HA3 -0.332 3.628 3.960 0.000 0.000 0.287 204 G C -0.340 174.559 174.900 -0.001 0.000 1.055 204 G CA 0.531 45.631 45.100 0.001 0.000 0.922 204 G HN 0.684 nan 8.290 nan 0.000 0.503 205 E N -0.531 119.667 120.200 -0.003 0.000 2.313 205 E HA 0.376 4.726 4.350 0.000 0.000 0.280 205 E C -0.599 175.996 176.600 -0.008 0.000 0.898 205 E CA -0.638 55.759 56.400 -0.006 0.000 0.803 205 E CB 1.138 30.833 29.700 -0.008 0.000 1.286 205 E HN 0.337 nan 8.360 nan 0.000 0.401 206 E N 3.570 123.765 120.200 -0.007 0.000 2.249 206 E HA 0.235 4.585 4.350 0.000 0.000 0.280 206 E C -0.849 175.745 176.600 -0.010 0.000 1.016 206 E CA -0.783 55.613 56.400 -0.006 0.000 0.830 206 E CB 0.914 30.612 29.700 -0.002 0.000 1.081 206 E HN 0.348 nan 8.360 nan 0.000 0.395 207 L N 4.661 125.876 121.223 -0.013 0.000 2.369 207 L HA 0.194 4.534 4.340 0.000 0.000 0.279 207 L C -0.314 176.550 176.870 -0.009 0.000 1.108 207 L CA 0.497 55.327 54.840 -0.018 0.000 0.852 207 L CB 0.132 42.175 42.059 -0.027 0.000 1.169 207 L HN 0.487 nan 8.230 nan 0.000 0.452 208 K N 3.532 123.926 120.400 -0.010 0.000 2.155 208 K HA 0.566 4.886 4.320 0.000 0.000 0.237 208 K C -0.040 176.558 176.600 -0.003 0.000 1.040 208 K CA -0.347 55.938 56.287 -0.004 0.000 0.912 208 K CB 0.525 33.022 32.500 -0.005 0.000 1.137 208 K HN 0.775 nan 8.250 nan 0.000 0.498 209 A N 3.085 125.908 122.820 0.005 0.000 2.526 209 A HA 0.119 4.439 4.320 0.000 0.000 0.267 209 A C -2.002 175.578 177.584 -0.006 0.000 1.095 209 A CA -0.765 51.278 52.037 0.010 0.000 0.775 209 A CB -0.756 18.258 19.000 0.023 0.000 1.036 209 A HN 0.347 nan 8.150 nan 0.000 0.510 210 P HA 0.310 nan 4.420 nan 0.000 0.281 210 P C -0.510 176.762 177.300 -0.047 0.000 1.281 210 P CA -0.570 62.504 63.100 -0.044 0.000 0.811 210 P CB 0.822 32.479 31.700 -0.071 0.000 1.154 211 E N 0.050 120.213 120.200 -0.063 0.000 2.301 211 E HA 0.497 4.847 4.350 0.000 0.000 0.275 211 E C -0.356 176.168 176.600 -0.126 0.000 1.030 211 E CA -0.420 55.941 56.400 -0.066 0.000 0.852 211 E CB 0.731 30.396 29.700 -0.058 0.000 1.060 211 E HN 0.346 nan 8.360 nan 0.000 0.401 212 I N 1.534 122.009 120.570 -0.159 0.000 2.569 212 I HA 0.528 4.698 4.170 0.000 0.000 0.290 212 I C -0.827 175.141 176.117 -0.249 0.000 1.088 212 I CA -0.802 60.293 61.300 -0.341 0.000 1.047 212 I CB 1.998 39.549 38.000 -0.747 0.000 1.237 212 I HN 0.497 nan 8.210 nan 0.000 0.421 213 A N 4.128 126.867 122.820 -0.136 0.000 2.414 213 A HA 0.910 5.230 4.320 0.000 0.000 0.306 213 A C -0.644 177.063 177.584 0.206 0.000 1.054 213 A CA -0.498 51.611 52.037 0.121 0.000 0.724 213 A CB 1.993 21.093 19.000 0.168 0.000 1.267 213 A HN 0.737 nan 8.150 nan 0.000 0.418 214 S N 1.032 116.918 115.700 0.310 0.000 2.588 214 S HA 0.850 5.320 4.470 0.000 0.000 0.275 214 S C -0.910 173.632 174.600 -0.096 0.000 1.130 214 S CA -0.566 57.753 58.200 0.198 0.000 0.855 214 S CB 1.473 64.862 63.200 0.316 0.000 1.116 214 S HN 1.476 nan 8.310 nan 0.000 0.472 215 I N 1.793 122.197 120.570 -0.276 0.000 2.692 215 I HA 0.628 4.798 4.170 0.000 0.000 0.293 215 I C -1.192 174.822 176.117 -0.172 0.000 1.200 215 I CA -0.291 60.775 61.300 -0.390 0.000 1.036 215 I CB 2.294 39.725 38.000 -0.948 0.000 1.258 215 I HN 1.083 nan 8.210 nan 0.000 0.421 216 T N 3.423 117.934 114.554 -0.073 0.000 2.908 216 T HA 0.569 4.919 4.350 0.000 0.000 0.290 216 T C -0.264 174.412 174.700 -0.039 0.000 1.034 216 T CA -0.739 61.325 62.100 -0.060 0.000 1.010 216 T CB 1.729 70.629 68.868 0.054 0.000 1.068 216 T HN 0.300 nan 8.240 nan 0.000 0.481 217 V N 2.081 121.962 119.914 -0.054 0.000 2.752 217 V HA 0.326 4.446 4.120 0.000 0.000 0.306 217 V C 1.841 177.940 176.094 0.008 0.000 1.099 217 V CA 1.520 63.804 62.300 -0.026 0.000 1.240 217 V CB -0.183 31.618 31.823 -0.036 0.000 0.887 217 V HN 1.580 nan 8.190 nan 0.000 0.499 218 G N 3.374 112.186 108.800 0.020 0.000 2.153 218 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 218 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 218 G C 0.078 175.031 174.900 0.089 0.000 0.994 218 G CA 0.362 45.487 45.100 0.042 0.000 0.698 218 G HN 0.711 nan 8.290 nan 0.000 0.521 219 N N -0.870 117.902 118.700 0.120 0.000 2.697 219 N HA 0.448 5.188 4.740 0.000 0.000 0.272 219 N C -0.355 175.258 175.510 0.172 0.000 1.381 219 N CA -0.806 52.320 53.050 0.127 0.000 0.797 219 N CB 1.354 39.879 38.487 0.063 0.000 1.523 219 N HN 0.165 nan 8.380 nan 0.000 0.518 220 K N 0.171 120.604 120.400 0.055 0.000 2.109 220 K HA 0.313 4.633 4.320 0.000 0.000 0.243 220 K C -0.590 175.999 176.600 -0.017 0.000 1.006 220 K CA -0.460 55.772 56.287 -0.091 0.000 0.917 220 K CB 0.739 33.140 32.500 -0.165 0.000 1.081 220 K HN 0.389 nan 8.250 nan 0.000 0.468 221 Y N 1.554 121.816 120.300 -0.063 0.000 2.578 221 Y HA -0.059 4.491 4.550 0.000 0.000 0.339 221 Y C 0.691 176.607 175.900 0.027 0.000 1.231 221 Y CA 0.509 58.616 58.100 0.012 0.000 1.461 221 Y CB 0.581 39.041 38.460 0.000 0.000 1.323 221 Y HN 0.449 nan 8.280 nan 0.000 0.590 222 R N 4.013 124.671 120.500 0.263 0.000 2.621 222 R HA 0.566 4.906 4.340 0.000 0.000 0.292 222 R C -1.930 174.545 176.300 0.292 0.000 0.969 222 R CA -0.828 55.401 56.100 0.214 0.000 0.887 222 R CB 1.189 31.573 30.300 0.140 0.000 1.180 222 R HN 0.438 nan 8.270 nan 0.000 0.450 223 I N 3.885 124.585 120.570 0.216 0.000 2.315 223 I HA 0.213 4.383 4.170 0.000 0.000 0.291 223 I C -0.217 176.064 176.117 0.273 0.000 1.006 223 I CA -0.971 60.458 61.300 0.215 0.000 1.265 223 I CB 0.360 38.425 38.000 0.110 0.000 1.387 223 I HN 0.584 nan 8.210 nan 0.000 0.475 224 Y N 5.055 125.381 120.300 0.042 0.000 2.511 224 Y HA 0.016 4.566 4.550 0.000 0.000 0.332 224 Y C 1.242 177.162 175.900 0.033 0.000 1.177 224 Y CA -0.591 57.532 58.100 0.039 0.000 1.422 224 Y CB 0.079 38.555 38.460 0.027 0.000 1.271 224 Y HN 0.548 nan 8.280 nan 0.000 0.550 225 D N 2.089 122.579 120.400 0.150 0.000 2.312 225 D HA 0.055 4.695 4.640 0.000 0.000 0.248 225 D C 0.244 176.609 176.300 0.109 0.000 1.086 225 D CA -0.403 53.657 54.000 0.099 0.000 0.948 225 D CB 1.157 41.990 40.800 0.055 0.000 1.162 225 D HN 0.512 nan 8.370 nan 0.000 0.446 226 Q N 1.312 121.159 119.800 0.078 0.000 2.118 226 Q HA -0.269 4.071 4.340 0.000 0.000 0.211 226 Q C 1.801 177.851 176.000 0.084 0.000 0.998 226 Q CA 2.188 58.035 55.803 0.073 0.000 0.872 226 Q CB -0.483 28.282 28.738 0.046 0.000 0.925 226 Q HN 0.661 nan 8.270 nan 0.000 0.414 227 E N 0.294 120.533 120.200 0.065 0.000 2.150 227 E HA -0.166 4.184 4.350 0.000 0.000 0.193 227 E C 1.904 178.550 176.600 0.077 0.000 0.985 227 E CA 0.878 57.312 56.400 0.056 0.000 0.814 227 E CB -0.010 29.708 29.700 0.030 0.000 0.752 227 E HN 0.473 nan 8.360 nan 0.000 0.466 228 E N -0.081 120.176 120.200 0.096 0.000 2.150 228 E HA -0.162 4.188 4.350 0.000 0.000 0.193 228 E C 1.810 178.609 176.600 0.333 0.000 0.985 228 E CA 0.919 57.403 56.400 0.140 0.000 0.814 228 E CB 0.263 29.994 29.700 0.051 0.000 0.752 228 E HN 0.088 nan 8.360 nan 0.000 0.466 229 V N 1.296 121.398 119.914 0.313 0.000 2.379 229 V HA -0.211 3.909 4.120 0.000 0.000 0.245 229 V C 2.172 178.453 176.094 0.311 0.000 1.044 229 V CA 1.627 64.131 62.300 0.340 0.000 1.036 229 V CB -0.358 31.569 31.823 0.173 0.000 0.664 229 V HN 0.202 nan 8.190 nan 0.000 0.453 230 K N 0.343 120.851 120.400 0.180 0.000 2.103 230 K HA -0.215 4.105 4.320 0.000 0.000 0.207 230 K C 2.086 178.740 176.600 0.091 0.000 1.048 230 K CA 1.319 57.674 56.287 0.114 0.000 0.930 230 K CB -0.268 32.271 32.500 0.064 0.000 0.716 230 K HN 0.332 nan 8.250 nan 0.000 0.444 231 K N -0.170 120.263 120.400 0.055 0.000 2.520 231 K HA -0.133 4.187 4.320 0.000 0.000 0.197 231 K C 1.054 177.507 176.600 -0.244 0.000 1.044 231 K CA 1.111 57.330 56.287 -0.112 0.000 0.938 231 K CB -0.041 32.333 32.500 -0.209 0.000 0.767 231 K HN 0.108 nan 8.250 nan 0.000 0.481 232 F N -0.599 119.368 119.950 0.028 0.000 2.706 232 F HA 0.206 4.733 4.527 -0.000 0.000 0.308 232 F C 0.704 176.507 175.800 0.005 0.000 1.095 232 F CA -0.475 57.536 58.000 0.019 0.000 1.244 232 F CB 0.325 39.340 39.000 0.026 0.000 1.063 232 F HN -0.175 nan 8.300 nan 0.000 0.582 233 L N 0.000 121.317 121.223 0.156 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.089 0.000 0.813 233 L CB 0.000 42.099 42.059 0.067 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502