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 1mwi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEDILAPGL RVVFCGINPG LSSAGTGFPF AHPANRFWKV IYQAGFTDRQ DATA SEQUENCE LKPQEAQHLL DYRCGVTKLV DRPTVQANEV SKQELHAGGR KLIEKIEDYQ DATA SEQUENCE PQALAILGKQ AYEQGFSQRG AQWGKQTLTI GSTQIWVLPN PSGLSRVSLE DATA SEQUENCE KLVEAYRELD QALVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 V N 2.126 121.991 119.914 -0.081 0.000 2.370 2 V HA 0.670 4.791 4.120 0.001 0.000 0.279 2 V C 0.326 176.381 176.094 -0.064 0.000 1.029 2 V CA -0.838 61.407 62.300 -0.090 0.000 0.870 2 V CB 1.386 33.156 31.823 -0.088 0.000 0.984 2 V HN 1.091 nan 8.190 nan 0.000 0.451 3 E N 3.139 123.303 120.200 -0.061 0.000 2.366 3 E HA 0.178 4.529 4.350 0.001 0.000 0.266 3 E C -0.340 176.260 176.600 -0.001 0.000 1.051 3 E CA -0.190 56.193 56.400 -0.029 0.000 0.884 3 E CB 0.614 30.295 29.700 -0.031 0.000 1.006 3 E HN 0.649 nan 8.360 nan 0.000 0.417 4 D N 2.183 122.585 120.400 0.003 0.000 2.362 4 D HA 0.196 4.836 4.640 0.001 0.000 0.242 4 D C -0.261 176.045 176.300 0.010 0.000 1.132 4 D CA 0.264 54.269 54.000 0.008 0.000 0.907 4 D CB 0.539 41.342 40.800 0.004 0.000 1.195 4 D HN 0.350 nan 8.370 nan 0.000 0.429 5 I N 2.901 123.482 120.570 0.019 0.000 2.555 5 I HA 0.247 4.418 4.170 0.001 0.000 0.275 5 I C -0.598 175.487 176.117 -0.054 0.000 1.082 5 I CA -0.239 61.076 61.300 0.025 0.000 1.167 5 I CB 0.324 38.398 38.000 0.122 0.000 1.312 5 I HN 0.001 nan 8.210 nan 0.000 0.493 6 L N 4.453 125.556 121.223 -0.199 0.000 2.350 6 L HA 1.020 5.360 4.340 0.001 0.000 0.260 6 L C -0.338 176.207 176.870 -0.542 0.000 1.015 6 L CA -0.697 53.859 54.840 -0.474 0.000 0.821 6 L CB 2.329 43.859 42.059 -0.882 0.000 1.370 6 L HN 0.574 nan 8.230 nan 0.000 0.416 7 A N 1.247 123.752 122.820 -0.525 0.000 2.567 7 A HA 0.786 5.106 4.320 0.001 0.000 0.291 7 A C -3.036 174.617 177.584 0.115 0.000 1.048 7 A CA -0.893 51.070 52.037 -0.122 0.000 0.661 7 A CB 1.533 20.524 19.000 -0.015 0.000 1.288 7 A HN 0.348 nan 8.150 nan 0.000 0.424 8 P HA 0.446 nan 4.420 nan 0.000 0.276 8 P C 0.798 178.170 177.300 0.120 0.000 1.244 8 P CA 1.404 64.633 63.100 0.215 0.000 0.801 8 P CB 1.063 32.867 31.700 0.173 0.000 1.006 9 G N 0.316 109.175 108.800 0.099 0.000 2.143 9 G HA2 -0.212 3.748 3.960 0.001 0.000 0.248 9 G HA3 -0.212 3.748 3.960 0.001 0.000 0.248 9 G C -0.084 174.855 174.900 0.065 0.000 0.991 9 G CA -0.131 45.013 45.100 0.072 0.000 0.689 9 G HN 0.434 nan 8.290 nan 0.000 0.522 10 L N -0.870 120.392 121.223 0.064 0.000 2.375 10 L HA 0.476 4.816 4.340 0.001 0.000 0.271 10 L C 1.997 178.889 176.870 0.036 0.000 1.107 10 L CA -0.905 53.966 54.840 0.052 0.000 0.806 10 L CB 0.747 42.826 42.059 0.033 0.000 1.146 10 L HN 0.083 nan 8.230 nan 0.000 0.447 11 R N 1.046 121.569 120.500 0.039 0.000 2.062 11 R HA 0.125 4.466 4.340 0.001 0.000 0.226 11 R C -0.404 175.863 176.300 -0.056 0.000 1.125 11 R CA 0.810 56.922 56.100 0.020 0.000 0.966 11 R CB 0.285 30.628 30.300 0.072 0.000 0.861 11 R HN 0.414 nan 8.270 nan 0.000 0.433 12 V N 0.600 120.439 119.914 -0.125 0.000 2.841 12 V HA 0.307 4.428 4.120 0.001 0.000 0.310 12 V C -0.818 175.050 176.094 -0.377 0.000 1.090 12 V CA -0.864 61.221 62.300 -0.358 0.000 0.930 12 V CB 2.515 33.890 31.823 -0.747 0.000 1.014 12 V HN -0.205 nan 8.190 nan 0.000 0.425 13 V N 4.244 123.940 119.914 -0.363 0.000 2.378 13 V HA 0.495 4.615 4.120 0.001 0.000 0.288 13 V C -0.725 175.204 176.094 -0.276 0.000 1.016 13 V CA -0.378 61.802 62.300 -0.200 0.000 0.840 13 V CB 1.321 33.111 31.823 -0.054 0.000 0.994 13 V HN 0.676 nan 8.190 nan 0.000 0.431 14 F N 3.830 123.782 119.950 0.004 0.000 2.410 14 F HA 0.455 4.983 4.527 0.001 0.000 0.348 14 F C 0.493 176.319 175.800 0.044 0.000 1.106 14 F CA -0.105 57.904 58.000 0.015 0.000 1.163 14 F CB 1.027 40.069 39.000 0.070 0.000 1.129 14 F HN 0.463 nan 8.300 nan 0.000 0.516 15 C N 4.309 123.743 119.300 0.223 0.000 2.322 15 C HA 0.822 5.283 4.460 0.001 0.000 0.324 15 C C 0.458 175.563 174.990 0.192 0.000 1.249 15 C CA -0.328 58.794 59.018 0.173 0.000 1.453 15 C CB -0.593 27.239 27.740 0.152 0.000 2.145 15 C HN 0.995 nan 8.230 nan 0.000 0.466 16 G N 4.288 113.180 108.800 0.154 0.000 2.535 16 G HA2 0.512 4.472 3.960 0.001 0.000 0.303 16 G HA3 0.512 4.472 3.960 0.001 0.000 0.303 16 G C 0.499 175.441 174.900 0.070 0.000 1.237 16 G CA -0.525 44.661 45.100 0.144 0.000 0.986 16 G HN 0.640 nan 8.290 nan 0.000 0.494 17 I N 0.734 121.342 120.570 0.064 0.000 2.094 17 I HA 0.057 4.228 4.170 0.001 0.000 0.234 17 I C 1.078 177.192 176.117 -0.004 0.000 1.063 17 I CA 1.270 62.599 61.300 0.048 0.000 1.328 17 I CB -0.380 37.654 38.000 0.058 0.000 1.058 17 I HN 0.695 nan 8.210 nan 0.000 0.400 18 N N -0.970 117.704 118.700 -0.043 0.000 2.708 18 N HA 0.350 5.091 4.740 0.001 0.000 0.257 18 N C -3.154 172.282 175.510 -0.124 0.000 1.373 18 N CA -1.697 51.311 53.050 -0.070 0.000 0.843 18 N CB 0.806 39.270 38.487 -0.039 0.000 1.503 18 N HN -0.242 nan 8.380 nan 0.000 0.504 19 P HA 0.298 nan 4.420 nan 0.000 0.275 19 P C 0.554 177.799 177.300 -0.093 0.000 1.227 19 P CA -0.011 62.995 63.100 -0.157 0.000 0.781 19 P CB 0.519 32.144 31.700 -0.125 0.000 0.906 20 G N 1.288 110.040 108.800 -0.081 0.000 2.583 20 G HA2 0.085 4.045 3.960 0.001 0.000 0.275 20 G HA3 0.085 4.045 3.960 0.001 0.000 0.275 20 G C 0.825 175.718 174.900 -0.012 0.000 1.342 20 G CA -0.585 44.495 45.100 -0.034 0.000 1.030 20 G HN 0.478 nan 8.290 nan 0.000 0.520 21 L N -0.027 121.199 121.223 0.004 0.000 2.313 21 L HA -0.029 4.312 4.340 0.001 0.000 0.214 21 L C 3.075 179.973 176.870 0.047 0.000 1.119 21 L CA 1.373 56.224 54.840 0.018 0.000 0.809 21 L CB -0.106 41.962 42.059 0.015 0.000 0.933 21 L HN 0.656 nan 8.230 nan 0.000 0.449 22 S N -1.792 113.964 115.700 0.094 0.000 2.421 22 S HA -0.073 4.398 4.470 0.001 0.000 0.224 22 S C 2.048 176.709 174.600 0.101 0.000 1.035 22 S CA 0.675 58.947 58.200 0.122 0.000 0.953 22 S CB -0.160 63.164 63.200 0.207 0.000 0.810 22 S HN 0.317 nan 8.310 nan 0.000 0.497 23 S N 3.096 118.853 115.700 0.096 0.000 2.382 23 S HA 0.065 4.535 4.470 0.001 0.000 0.228 23 S C 2.255 176.860 174.600 0.009 0.000 1.027 23 S CA 1.010 59.255 58.200 0.075 0.000 0.991 23 S CB -0.888 62.319 63.200 0.012 0.000 0.823 23 S HN 0.764 nan 8.310 nan 0.000 0.469 24 A N 1.835 124.649 122.820 -0.009 0.000 1.902 24 A HA 0.120 4.441 4.320 0.001 0.000 0.217 24 A C 2.350 179.916 177.584 -0.031 0.000 1.181 24 A CA 1.639 53.657 52.037 -0.032 0.000 0.623 24 A CB -1.430 17.555 19.000 -0.026 0.000 0.818 24 A HN 0.539 nan 8.150 nan 0.000 0.443 25 G N -0.897 107.901 108.800 -0.003 0.000 2.403 25 G HA2 -0.093 3.868 3.960 0.001 0.000 0.216 25 G HA3 -0.093 3.868 3.960 0.001 0.000 0.216 25 G C 1.690 176.582 174.900 -0.013 0.000 1.154 25 G CA 1.863 46.962 45.100 -0.002 0.000 0.784 25 G HN 0.686 nan 8.290 nan 0.000 0.538 26 T N -2.937 111.622 114.554 0.009 0.000 3.054 26 T HA 0.345 4.696 4.350 0.001 0.000 0.259 26 T C 1.972 176.520 174.700 -0.252 0.000 1.092 26 T CA 1.112 63.219 62.100 0.012 0.000 1.121 26 T CB 0.025 69.021 68.868 0.214 0.000 0.912 26 T HN 1.352 nan 8.240 nan 0.000 0.489 27 G N 0.754 109.400 108.800 -0.257 0.000 2.157 27 G HA2 -0.159 3.802 3.960 0.001 0.000 0.248 27 G HA3 -0.159 3.802 3.960 0.001 0.000 0.248 27 G C -0.118 174.435 174.900 -0.578 0.000 0.979 27 G CA -0.093 44.747 45.100 -0.434 0.000 0.650 27 G HN 0.590 nan 8.290 nan 0.000 0.529 28 F N 0.536 120.515 119.950 0.047 0.000 2.508 28 F HA 0.583 5.111 4.527 0.001 0.000 0.325 28 F C -2.064 173.807 175.800 0.118 0.000 1.090 28 F CA -2.698 55.361 58.000 0.099 0.000 0.945 28 F CB 2.154 41.219 39.000 0.108 0.000 1.156 28 F HN -0.190 nan 8.300 nan 0.000 0.463 29 P HA 0.125 nan 4.420 nan 0.000 0.271 29 P C -0.656 176.835 177.300 0.319 0.000 1.218 29 P CA -0.146 63.010 63.100 0.092 0.000 0.780 29 P CB 0.142 31.927 31.700 0.142 0.000 0.901 30 F N -0.464 119.545 119.950 0.098 0.000 2.970 30 F HA -0.279 4.249 4.527 0.001 0.000 0.251 30 F C 1.547 177.577 175.800 0.383 0.000 0.993 30 F CA 0.489 58.567 58.000 0.131 0.000 0.869 30 F CB -2.340 36.589 39.000 -0.118 0.000 0.762 30 F HN 0.361 nan 8.300 nan 0.000 0.817 31 A N -1.228 121.839 122.820 0.412 0.000 2.015 31 A HA -0.121 4.200 4.320 0.001 0.000 0.219 31 A C 1.016 178.771 177.584 0.286 0.000 1.163 31 A CA 0.954 53.210 52.037 0.364 0.000 0.646 31 A CB -0.423 18.753 19.000 0.293 0.000 0.806 31 A HN 0.625 nan 8.150 nan 0.000 0.448 32 H N 0.727 119.920 119.070 0.204 0.000 2.929 32 H HA 0.181 4.737 4.556 -0.000 0.000 0.317 32 H C -1.271 174.158 175.328 0.169 0.000 1.031 32 H CA -0.982 55.158 56.048 0.153 0.000 1.466 32 H CB 1.075 30.908 29.762 0.118 0.000 1.482 32 H HN 0.080 nan 8.280 nan 0.000 0.561 33 P HA -0.171 nan 4.420 nan 0.000 0.222 33 P C 0.763 178.146 177.300 0.137 0.000 1.147 33 P CA 1.384 64.494 63.100 0.016 0.000 0.790 33 P CB 0.161 31.804 31.700 -0.096 0.000 0.780 34 A N -0.492 122.526 122.820 0.329 0.000 2.066 34 A HA -0.082 4.238 4.320 0.001 0.000 0.218 34 A C 1.470 179.184 177.584 0.218 0.000 1.157 34 A CA 0.291 52.507 52.037 0.297 0.000 0.670 34 A CB -0.982 18.237 19.000 0.364 0.000 0.804 34 A HN 0.181 nan 8.150 nan 0.000 0.453 35 N N 0.061 118.921 118.700 0.266 0.000 2.475 35 N HA 0.110 4.850 4.740 0.001 0.000 0.267 35 N C 0.431 176.026 175.510 0.141 0.000 1.169 35 N CA -0.067 53.109 53.050 0.210 0.000 0.947 35 N CB 0.778 39.449 38.487 0.305 0.000 1.061 35 N HN 0.101 nan 8.380 nan 0.000 0.466 36 R N 2.675 123.203 120.500 0.047 0.000 2.307 36 R HA 0.034 4.374 4.340 0.001 0.000 0.199 36 R C 1.372 177.567 176.300 -0.174 0.000 1.000 36 R CA 0.088 56.158 56.100 -0.050 0.000 1.023 36 R CB -0.432 29.806 30.300 -0.103 0.000 0.908 36 R HN 0.578 nan 8.270 nan 0.000 0.473 37 F N -0.137 119.560 119.950 -0.421 0.000 2.045 37 F HA -0.336 4.191 4.527 0.000 0.000 0.297 37 F C 1.276 176.644 175.800 -0.719 0.000 1.114 37 F CA 1.845 59.354 58.000 -0.818 0.000 1.207 37 F CB -0.434 37.681 39.000 -1.475 0.000 0.964 37 F HN 0.056 nan 8.300 nan 0.000 0.486 38 W N 0.499 121.595 121.300 -0.341 0.000 2.363 38 W HA -0.135 4.524 4.660 -0.000 0.000 0.296 38 W C 2.671 179.019 176.519 -0.284 0.000 1.212 38 W CA 1.424 58.554 57.345 -0.358 0.000 1.260 38 W CB -0.614 28.777 29.460 -0.116 0.000 1.131 38 W HN -0.025 nan 8.180 nan 0.000 0.530 39 K N 0.490 120.882 120.400 -0.015 0.000 2.057 39 K HA -0.160 4.161 4.320 0.001 0.000 0.206 39 K C 1.772 178.285 176.600 -0.145 0.000 1.050 39 K CA 1.594 57.881 56.287 -0.000 0.000 0.935 39 K CB -0.394 32.101 32.500 -0.008 0.000 0.715 39 K HN -0.014 nan 8.250 nan 0.000 0.439 40 V N 2.757 122.468 119.914 -0.339 0.000 2.261 40 V HA -0.276 3.844 4.120 0.001 0.000 0.246 40 V C 2.312 178.147 176.094 -0.431 0.000 1.047 40 V CA 2.137 64.147 62.300 -0.484 0.000 1.015 40 V CB -0.579 30.764 31.823 -0.799 0.000 0.642 40 V HN 0.515 nan 8.190 nan 0.000 0.446 41 I N -2.037 118.201 120.570 -0.554 0.000 2.614 41 I HA -0.202 3.969 4.170 0.001 0.000 0.258 41 I C 2.485 178.592 176.117 -0.017 0.000 1.189 41 I CA 1.833 62.978 61.300 -0.258 0.000 1.462 41 I CB -0.689 36.873 38.000 -0.731 0.000 1.092 41 I HN 0.343 nan 8.210 nan 0.000 0.442 42 Y N 2.381 122.565 120.300 -0.194 0.000 2.153 42 Y HA -0.138 4.412 4.550 0.000 0.000 0.289 42 Y C 2.522 178.358 175.900 -0.107 0.000 1.127 42 Y CA 1.576 59.599 58.100 -0.128 0.000 1.131 42 Y CB -0.826 37.566 38.460 -0.113 0.000 0.995 42 Y HN 0.241 nan 8.280 nan 0.000 0.505 43 Q N -0.116 119.355 119.800 -0.548 0.000 2.224 43 Q HA -0.071 4.269 4.340 0.001 0.000 0.203 43 Q C 2.305 178.101 176.000 -0.340 0.000 0.970 43 Q CA 1.135 56.593 55.803 -0.574 0.000 0.865 43 Q CB -0.277 28.227 28.738 -0.390 0.000 0.922 43 Q HN 0.593 nan 8.270 nan 0.000 0.445 44 A N 0.034 122.725 122.820 -0.216 0.000 2.119 44 A HA 0.159 4.479 4.320 0.001 0.000 0.217 44 A C 1.587 178.992 177.584 -0.298 0.000 1.153 44 A CA 1.147 53.097 52.037 -0.146 0.000 0.692 44 A CB -0.200 18.861 19.000 0.103 0.000 0.799 44 A HN 0.483 nan 8.150 nan 0.000 0.458 45 G N -2.775 105.860 108.800 -0.274 0.000 2.168 45 G HA2 -0.234 3.726 3.960 0.001 0.000 0.197 45 G HA3 -0.234 3.726 3.960 0.001 0.000 0.197 45 G C 0.521 175.254 174.900 -0.279 0.000 0.997 45 G CA 0.276 45.201 45.100 -0.291 0.000 0.658 45 G HN 0.382 nan 8.290 nan 0.000 0.513 46 F N 1.890 121.829 119.950 -0.017 0.000 2.293 46 F HA 0.220 4.747 4.527 0.000 0.000 0.297 46 F C 2.026 177.805 175.800 -0.036 0.000 1.089 46 F CA 1.626 59.640 58.000 0.024 0.000 1.377 46 F CB 0.136 39.178 39.000 0.070 0.000 1.051 46 F HN 0.335 nan 8.300 nan 0.000 0.511 47 T N -2.955 111.620 114.554 0.036 0.000 2.930 47 T HA 0.234 4.585 4.350 0.001 0.000 0.290 47 T C 0.287 175.032 174.700 0.076 0.000 1.052 47 T CA -0.591 61.345 62.100 -0.273 0.000 1.017 47 T CB 1.938 70.507 68.868 -0.498 0.000 1.137 47 T HN 0.123 nan 8.240 nan 0.000 0.511 48 D N -0.157 120.312 120.400 0.115 0.000 2.339 48 D HA 0.067 4.707 4.640 0.001 0.000 0.217 48 D C 0.685 177.002 176.300 0.029 0.000 1.050 48 D CA -0.192 53.920 54.000 0.186 0.000 0.856 48 D CB 0.175 41.099 40.800 0.208 0.000 0.922 48 D HN 0.838 nan 8.370 nan 0.000 0.518 49 R N -1.515 118.826 120.500 -0.265 0.000 2.728 49 R HA 0.284 4.625 4.340 0.001 0.000 0.274 49 R C -1.312 174.483 176.300 -0.841 0.000 1.030 49 R CA -0.931 54.695 56.100 -0.790 0.000 0.876 49 R CB 0.600 30.684 30.300 -0.360 0.000 1.259 49 R HN -0.077 nan 8.270 nan 0.000 0.468 50 Q N 2.171 121.441 119.800 -0.883 0.000 2.361 50 Q HA 0.278 4.619 4.340 0.001 0.000 0.250 50 Q C -0.642 175.206 176.000 -0.254 0.000 1.023 50 Q CA -0.452 55.125 55.803 -0.377 0.000 0.915 50 Q CB 0.691 29.308 28.738 -0.203 0.000 1.238 50 Q HN 0.454 nan 8.270 nan 0.000 0.451 51 L N 3.777 124.880 121.223 -0.200 0.000 2.426 51 L HA 0.206 4.546 4.340 0.001 0.000 0.271 51 L C 0.420 176.933 176.870 -0.595 0.000 1.169 51 L CA 0.036 54.674 54.840 -0.337 0.000 0.836 51 L CB 0.409 42.269 42.059 -0.331 0.000 1.112 51 L HN 0.535 nan 8.230 nan 0.000 0.465 52 K N 3.129 123.187 120.400 -0.570 0.000 2.126 52 K HA 0.179 4.499 4.320 0.001 0.000 0.257 52 K C -1.623 174.385 176.600 -0.987 0.000 1.007 52 K CA -1.515 54.403 56.287 -0.616 0.000 0.928 52 K CB 0.709 32.971 32.500 -0.396 0.000 1.013 52 K HN 0.248 nan 8.250 nan 0.000 0.473 53 P HA -0.258 nan 4.420 nan 0.000 0.216 53 P C 0.924 177.752 177.300 -0.786 0.000 1.153 53 P CA 1.358 64.061 63.100 -0.662 0.000 0.858 53 P CB 0.155 31.800 31.700 -0.091 0.000 0.789 54 Q N -0.149 119.018 119.800 -1.056 0.000 2.541 54 Q HA -0.117 4.223 4.340 0.001 0.000 0.215 54 Q C 0.875 176.385 176.000 -0.817 0.000 0.977 54 Q CA 1.300 56.090 55.803 -1.688 0.000 0.934 54 Q CB -0.815 27.227 28.738 -1.159 0.000 0.988 54 Q HN 0.414 nan 8.270 nan 0.000 0.521 55 E N 0.279 120.147 120.200 -0.553 0.000 2.476 55 E HA 0.247 4.598 4.350 0.001 0.000 0.196 55 E C 1.436 177.949 176.600 -0.145 0.000 1.029 55 E CA 0.247 56.505 56.400 -0.235 0.000 0.896 55 E CB 0.289 29.877 29.700 -0.187 0.000 1.012 55 E HN 0.445 nan 8.360 nan 0.000 0.475 56 A N 1.410 124.125 122.820 -0.174 0.000 1.927 56 A HA -0.295 4.025 4.320 0.001 0.000 0.220 56 A C 2.146 179.850 177.584 0.200 0.000 1.185 56 A CA 1.385 53.522 52.037 0.167 0.000 0.639 56 A CB -0.305 18.947 19.000 0.420 0.000 0.820 56 A HN 0.151 nan 8.150 nan 0.000 0.451 57 Q N -0.641 119.196 119.800 0.062 0.000 2.248 57 Q HA -0.185 4.156 4.340 0.001 0.000 0.208 57 Q C 1.509 177.472 176.000 -0.062 0.000 0.984 57 Q CA 1.364 57.150 55.803 -0.028 0.000 0.875 57 Q CB -0.480 28.166 28.738 -0.153 0.000 0.910 57 Q HN 0.829 nan 8.270 nan 0.000 0.433 58 H N -0.351 118.810 119.070 0.152 0.000 2.563 58 H HA 0.026 4.583 4.556 0.001 0.000 0.272 58 H C 1.952 177.480 175.328 0.333 0.000 1.005 58 H CA 0.214 56.373 56.048 0.184 0.000 1.171 58 H CB 0.014 29.869 29.762 0.154 0.000 1.351 58 H HN 0.214 nan 8.280 nan 0.000 0.602 59 L N 0.192 121.667 121.223 0.420 0.000 2.131 59 L HA -0.181 4.159 4.340 0.001 0.000 0.210 59 L C 2.202 179.321 176.870 0.416 0.000 1.092 59 L CA 0.713 55.843 54.840 0.483 0.000 0.759 59 L CB -0.273 42.041 42.059 0.426 0.000 0.903 59 L HN 0.267 nan 8.230 nan 0.000 0.435 60 L N -0.638 120.745 121.223 0.267 0.000 2.127 60 L HA -0.267 4.074 4.340 0.001 0.000 0.211 60 L C 2.089 179.049 176.870 0.149 0.000 1.089 60 L CA 1.010 55.955 54.840 0.174 0.000 0.757 60 L CB -0.698 41.424 42.059 0.106 0.000 0.899 60 L HN 0.302 nan 8.230 nan 0.000 0.434 61 D N -0.379 120.102 120.400 0.134 0.000 2.178 61 D HA -0.189 4.451 4.640 0.001 0.000 0.201 61 D C 1.623 177.817 176.300 -0.177 0.000 0.980 61 D CA 1.536 55.492 54.000 -0.073 0.000 0.842 61 D CB -0.135 40.524 40.800 -0.234 0.000 0.948 61 D HN 0.421 nan 8.370 nan 0.000 0.472 62 Y N -0.135 120.247 120.300 0.137 0.000 2.461 62 Y HA 0.273 4.824 4.550 0.002 0.000 0.277 62 Y C 0.331 176.318 175.900 0.145 0.000 1.182 62 Y CA -0.223 57.964 58.100 0.144 0.000 1.276 62 Y CB -0.042 38.530 38.460 0.186 0.000 1.087 62 Y HN -0.255 nan 8.280 nan 0.000 0.519 63 R N -1.041 119.593 120.500 0.224 0.000 3.422 63 R HA -0.188 4.152 4.340 0.001 0.000 0.267 63 R C -1.083 175.324 176.300 0.178 0.000 1.074 63 R CA 0.453 56.651 56.100 0.163 0.000 0.718 63 R CB -2.340 28.032 30.300 0.119 0.000 1.157 63 R HN 0.277 nan 8.270 nan 0.000 0.440 64 C N -0.794 118.645 119.300 0.232 0.000 2.561 64 C HA 0.860 5.321 4.460 0.001 0.000 0.319 64 C C 0.981 176.097 174.990 0.210 0.000 1.198 64 C CA -0.157 58.995 59.018 0.224 0.000 1.665 64 C CB 1.875 29.833 27.740 0.364 0.000 2.258 64 C HN 0.639 nan 8.230 nan 0.000 0.493 65 G N 0.854 109.753 108.800 0.165 0.000 2.605 65 G HA2 0.760 4.720 3.960 0.001 0.000 0.296 65 G HA3 0.760 4.720 3.960 0.001 0.000 0.296 65 G C -1.843 173.196 174.900 0.231 0.000 1.304 65 G CA -0.328 44.859 45.100 0.144 0.000 0.941 65 G HN 0.661 nan 8.290 nan 0.000 0.475 66 V N -0.243 119.785 119.914 0.190 0.000 2.733 66 V HA 0.809 4.929 4.120 0.001 0.000 0.306 66 V C -0.058 176.099 176.094 0.105 0.000 1.084 66 V CA -0.424 62.001 62.300 0.208 0.000 0.905 66 V CB 1.816 33.788 31.823 0.248 0.000 1.010 66 V HN 1.068 nan 8.190 nan 0.000 0.424 67 T N 3.461 118.067 114.554 0.087 0.000 2.681 67 T HA 0.694 5.044 4.350 0.001 0.000 0.296 67 T C -1.890 172.823 174.700 0.022 0.000 1.157 67 T CA -0.620 61.504 62.100 0.041 0.000 1.025 67 T CB 2.052 70.949 68.868 0.049 0.000 1.441 67 T HN 0.867 nan 8.240 nan 0.000 0.504 68 K N 1.365 121.767 120.400 0.003 0.000 2.508 68 K HA 0.526 4.847 4.320 0.001 0.000 0.260 68 K C -0.065 176.542 176.600 0.011 0.000 0.949 68 K CA -0.900 55.380 56.287 -0.010 0.000 0.834 68 K CB 1.584 34.040 32.500 -0.074 0.000 1.365 68 K HN 0.313 nan 8.250 nan 0.000 0.437 69 L N 1.019 122.258 121.223 0.026 0.000 2.056 69 L HA 0.049 4.389 4.340 0.001 0.000 0.207 69 L C 0.296 177.160 176.870 -0.009 0.000 1.078 69 L CA 1.385 56.237 54.840 0.019 0.000 0.749 69 L CB 0.149 42.233 42.059 0.043 0.000 0.901 69 L HN 0.550 nan 8.230 nan 0.000 0.433 70 V N -0.215 119.692 119.914 -0.012 0.000 2.444 70 V HA 0.215 4.335 4.120 0.001 0.000 0.294 70 V C 0.482 176.559 176.094 -0.030 0.000 1.022 70 V CA -0.893 61.395 62.300 -0.020 0.000 0.850 70 V CB 1.627 33.442 31.823 -0.013 0.000 0.992 70 V HN 0.126 nan 8.190 nan 0.000 0.426 71 D N 2.464 122.846 120.400 -0.029 0.000 2.097 71 D HA -0.114 4.526 4.640 0.001 0.000 0.195 71 D C 1.344 177.622 176.300 -0.036 0.000 0.989 71 D CA 0.808 54.787 54.000 -0.035 0.000 0.827 71 D CB 0.154 40.937 40.800 -0.028 0.000 0.966 71 D HN 0.495 nan 8.370 nan 0.000 0.456 72 R N 2.109 122.593 120.500 -0.028 0.000 2.501 72 R HA -0.021 4.319 4.340 0.001 0.000 0.319 72 R C -2.456 173.827 176.300 -0.028 0.000 0.913 72 R CA -0.800 55.285 56.100 -0.025 0.000 1.104 72 R CB 0.299 30.589 30.300 -0.018 0.000 0.901 72 R HN -0.104 nan 8.270 nan 0.000 0.407 73 P HA 0.103 nan 4.420 nan 0.000 0.269 73 P C -1.031 176.256 177.300 -0.022 0.000 1.209 73 P CA 0.029 63.111 63.100 -0.031 0.000 0.776 73 P CB 1.376 33.059 31.700 -0.027 0.000 0.876 74 T N 0.915 115.456 114.554 -0.022 0.000 2.957 74 T HA 0.127 4.477 4.350 0.001 0.000 0.336 74 T C 1.018 175.708 174.700 -0.017 0.000 1.462 74 T CA -0.472 61.619 62.100 -0.015 0.000 1.073 74 T CB 0.959 69.820 68.868 -0.011 0.000 1.319 74 T HN -0.089 nan 8.240 nan 0.000 0.485 75 V N 1.762 121.667 119.914 -0.014 0.000 2.295 75 V HA -0.027 4.093 4.120 0.001 0.000 0.246 75 V C 0.926 177.008 176.094 -0.020 0.000 1.049 75 V CA 1.619 63.907 62.300 -0.020 0.000 1.024 75 V CB -0.237 31.576 31.823 -0.016 0.000 0.648 75 V HN 0.681 nan 8.190 nan 0.000 0.447 76 Q N -2.027 117.769 119.800 -0.008 0.000 2.353 76 Q HA 0.604 4.945 4.340 0.001 0.000 0.268 76 Q C 0.884 176.890 176.000 0.010 0.000 1.045 76 Q CA 0.127 55.931 55.803 0.002 0.000 0.811 76 Q CB 2.014 30.756 28.738 0.007 0.000 1.305 76 Q HN 0.221 nan 8.270 nan 0.000 0.447 77 A N 2.758 125.591 122.820 0.022 0.000 1.986 77 A HA -0.252 4.068 4.320 0.001 0.000 0.220 77 A C 1.491 179.093 177.584 0.030 0.000 1.171 77 A CA 2.063 54.118 52.037 0.030 0.000 0.640 77 A CB -0.643 18.389 19.000 0.053 0.000 0.811 77 A HN 0.911 nan 8.150 nan 0.000 0.451 78 N N -0.153 118.565 118.700 0.029 0.000 2.520 78 N HA -0.148 4.592 4.740 0.001 0.000 0.185 78 N C 0.937 176.458 175.510 0.018 0.000 1.068 78 N CA 1.155 54.220 53.050 0.026 0.000 0.911 78 N CB -0.337 38.166 38.487 0.027 0.000 0.961 78 N HN 0.668 nan 8.380 nan 0.000 0.446 79 E N 0.511 120.718 120.200 0.013 0.000 2.511 79 E HA 0.080 4.430 4.350 0.001 0.000 0.196 79 E C -0.205 176.399 176.600 0.006 0.000 1.066 79 E CA -0.019 56.386 56.400 0.007 0.000 0.871 79 E CB 0.506 30.208 29.700 0.003 0.000 0.863 79 E HN 0.137 nan 8.360 nan 0.000 0.520 80 V N 2.248 122.168 119.914 0.010 0.000 2.432 80 V HA 0.064 4.184 4.120 0.001 0.000 0.275 80 V C 0.444 176.545 176.094 0.013 0.000 1.043 80 V CA -0.600 61.706 62.300 0.010 0.000 0.925 80 V CB 1.387 33.218 31.823 0.013 0.000 0.985 80 V HN 0.152 nan 8.190 nan 0.000 0.466 81 S N 4.280 119.985 115.700 0.009 0.000 2.632 81 S HA 0.309 4.780 4.470 0.001 0.000 0.267 81 S C 0.833 175.443 174.600 0.015 0.000 1.276 81 S CA -0.611 57.595 58.200 0.010 0.000 0.998 81 S CB 0.950 64.153 63.200 0.005 0.000 0.953 81 S HN 0.656 nan 8.310 nan 0.000 0.547 82 K N 0.663 121.071 120.400 0.014 0.000 2.147 82 K HA -0.120 4.200 4.320 0.001 0.000 0.205 82 K C 2.397 179.019 176.600 0.036 0.000 1.049 82 K CA 1.316 57.616 56.287 0.021 0.000 0.936 82 K CB -0.185 32.318 32.500 0.005 0.000 0.722 82 K HN 0.644 nan 8.250 nan 0.000 0.446 83 Q N 1.230 121.043 119.800 0.021 0.000 2.050 83 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 83 Q C 1.687 177.712 176.000 0.041 0.000 0.980 83 Q CA 1.533 57.354 55.803 0.030 0.000 0.840 83 Q CB -0.459 28.283 28.738 0.008 0.000 0.898 83 Q HN 0.456 nan 8.270 nan 0.000 0.424 84 E N 0.925 121.137 120.200 0.020 0.000 2.077 84 E HA -0.075 4.275 4.350 0.001 0.000 0.193 84 E C 2.338 178.939 176.600 0.001 0.000 0.989 84 E CA 0.742 57.147 56.400 0.007 0.000 0.800 84 E CB -0.135 29.566 29.700 0.001 0.000 0.746 84 E HN 0.219 nan 8.360 nan 0.000 0.452 85 L N 0.519 121.752 121.223 0.015 0.000 2.012 85 L HA -0.229 4.111 4.340 0.001 0.000 0.210 85 L C 2.756 179.610 176.870 -0.026 0.000 1.073 85 L CA 1.313 56.158 54.840 0.008 0.000 0.748 85 L CB -0.540 41.540 42.059 0.034 0.000 0.891 85 L HN 0.320 nan 8.230 nan 0.000 0.431 86 H N -0.096 118.931 119.070 -0.072 0.000 2.387 86 H HA -0.158 4.399 4.556 0.001 0.000 0.299 86 H C 2.111 177.367 175.328 -0.120 0.000 1.090 86 H CA 1.492 57.475 56.048 -0.107 0.000 1.332 86 H CB 0.380 30.091 29.762 -0.085 0.000 1.386 86 H HN 0.369 nan 8.280 nan 0.000 0.516 87 A N 0.338 123.110 122.820 -0.079 0.000 1.930 87 A HA -0.086 4.234 4.320 0.001 0.000 0.217 87 A C 2.754 180.247 177.584 -0.151 0.000 1.175 87 A CA 1.420 53.395 52.037 -0.103 0.000 0.627 87 A CB -1.138 17.842 19.000 -0.034 0.000 0.815 87 A HN 0.545 nan 8.150 nan 0.000 0.443 88 G N -0.463 108.259 108.800 -0.129 0.000 2.418 88 G HA2 0.022 3.983 3.960 0.001 0.000 0.217 88 G HA3 0.022 3.983 3.960 0.001 0.000 0.217 88 G C 1.549 176.331 174.900 -0.195 0.000 1.158 88 G CA 1.209 46.239 45.100 -0.117 0.000 0.771 88 G HN 0.707 nan 8.290 nan 0.000 0.545 89 G N 0.210 108.813 108.800 -0.329 0.000 2.469 89 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 89 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 89 G C 1.839 176.416 174.900 -0.537 0.000 1.136 89 G CA 1.010 45.755 45.100 -0.590 0.000 0.759 89 G HN 0.447 nan 8.290 nan 0.000 0.562 90 R N 0.280 120.525 120.500 -0.425 0.000 2.075 90 R HA -0.010 4.331 4.340 0.001 0.000 0.232 90 R C 2.616 178.812 176.300 -0.172 0.000 1.126 90 R CA 1.522 57.447 56.100 -0.291 0.000 0.963 90 R CB -0.133 30.025 30.300 -0.237 0.000 0.858 90 R HN 0.310 nan 8.270 nan 0.000 0.435 91 K N 0.121 120.438 120.400 -0.138 0.000 2.103 91 K HA -0.124 4.197 4.320 0.001 0.000 0.204 91 K C 2.008 178.582 176.600 -0.042 0.000 1.052 91 K CA 0.812 57.055 56.287 -0.072 0.000 0.945 91 K CB -0.202 32.266 32.500 -0.053 0.000 0.722 91 K HN 0.068 nan 8.250 nan 0.000 0.443 92 L N 1.980 123.168 121.223 -0.058 0.000 2.042 92 L HA -0.167 4.173 4.340 0.001 0.000 0.210 92 L C 1.936 178.833 176.870 0.044 0.000 1.076 92 L CA 1.579 56.425 54.840 0.011 0.000 0.749 92 L CB -0.303 41.771 42.059 0.024 0.000 0.893 92 L HN 0.134 nan 8.230 nan 0.000 0.432 93 I N -0.383 120.181 120.570 -0.010 0.000 2.264 93 I HA -0.274 3.896 4.170 0.001 0.000 0.248 93 I C 2.369 178.505 176.117 0.032 0.000 1.111 93 I CA 1.190 62.511 61.300 0.035 0.000 1.382 93 I CB -0.512 37.475 38.000 -0.022 0.000 1.060 93 I HN 0.360 nan 8.210 nan 0.000 0.418 94 E N 1.147 121.349 120.200 0.003 0.000 2.106 94 E HA -0.191 4.159 4.350 0.001 0.000 0.192 94 E C 2.090 178.697 176.600 0.012 0.000 0.984 94 E CA 1.101 57.500 56.400 -0.003 0.000 0.806 94 E CB -0.246 29.444 29.700 -0.016 0.000 0.750 94 E HN 0.530 nan 8.360 nan 0.000 0.458 95 K N 0.365 120.801 120.400 0.059 0.000 2.097 95 K HA -0.066 4.254 4.320 0.001 0.000 0.206 95 K C 2.138 178.847 176.600 0.181 0.000 1.049 95 K CA 0.752 57.126 56.287 0.145 0.000 0.933 95 K CB -0.002 32.614 32.500 0.193 0.000 0.717 95 K HN 0.058 nan 8.250 nan 0.000 0.442 96 I N 1.806 122.457 120.570 0.136 0.000 2.202 96 I HA -0.199 3.972 4.170 0.001 0.000 0.242 96 I C 1.957 178.125 176.117 0.085 0.000 1.091 96 I CA 1.569 62.949 61.300 0.135 0.000 1.368 96 I CB -1.000 37.080 38.000 0.133 0.000 1.058 96 I HN 0.228 nan 8.210 nan 0.000 0.410 97 E N 0.367 120.593 120.200 0.043 0.000 2.153 97 E HA -0.253 4.098 4.350 0.001 0.000 0.194 97 E C 1.729 178.302 176.600 -0.045 0.000 0.988 97 E CA 1.242 57.646 56.400 0.008 0.000 0.811 97 E CB -0.047 29.652 29.700 -0.002 0.000 0.746 97 E HN 0.437 nan 8.360 nan 0.000 0.466 98 D N 0.184 120.518 120.400 -0.110 0.000 2.075 98 D HA -0.153 4.487 4.640 0.001 0.000 0.196 98 D C 1.574 177.666 176.300 -0.347 0.000 0.985 98 D CA 1.332 55.145 54.000 -0.311 0.000 0.834 98 D CB -0.148 40.321 40.800 -0.552 0.000 0.987 98 D HN 0.221 nan 8.370 nan 0.000 0.452 99 Y N 0.102 120.419 120.300 0.028 0.000 2.490 99 Y HA 0.181 4.732 4.550 0.001 0.000 0.285 99 Y C 0.605 176.522 175.900 0.029 0.000 1.117 99 Y CA 0.251 58.369 58.100 0.030 0.000 1.262 99 Y CB -0.134 38.346 38.460 0.034 0.000 1.043 99 Y HN -0.021 nan 8.280 nan 0.000 0.553 100 Q N 0.695 120.581 119.800 0.144 0.000 2.447 100 Q HA -0.180 4.161 4.340 0.001 0.000 0.348 100 Q C -2.585 173.472 176.000 0.096 0.000 1.421 100 Q CA -0.270 55.591 55.803 0.097 0.000 0.978 100 Q CB -1.426 27.349 28.738 0.062 0.000 1.191 100 Q HN 0.317 nan 8.270 nan 0.000 0.371 101 P HA -0.053 nan 4.420 nan 0.000 0.276 101 P C 0.177 177.501 177.300 0.039 0.000 1.252 101 P CA -0.052 63.083 63.100 0.057 0.000 0.802 101 P CB 0.742 32.460 31.700 0.030 0.000 1.035 102 Q N -0.156 119.657 119.800 0.022 0.000 2.124 102 Q HA 0.036 4.376 4.340 0.001 0.000 0.202 102 Q C 0.535 176.548 176.000 0.021 0.000 0.977 102 Q CA 1.276 57.093 55.803 0.024 0.000 0.850 102 Q CB -0.037 28.710 28.738 0.015 0.000 0.901 102 Q HN 0.598 nan 8.270 nan 0.000 0.429 103 A N 0.218 123.025 122.820 -0.022 0.000 2.549 103 A HA 0.555 4.876 4.320 0.001 0.000 0.297 103 A C -1.878 175.658 177.584 -0.079 0.000 1.061 103 A CA -0.720 51.300 52.037 -0.029 0.000 0.690 103 A CB 1.429 20.362 19.000 -0.112 0.000 1.287 103 A HN 0.131 nan 8.150 nan 0.000 0.402 104 L N 1.792 123.004 121.223 -0.018 0.000 2.313 104 L HA 0.842 5.182 4.340 0.001 0.000 0.283 104 L C -0.017 176.829 176.870 -0.038 0.000 1.013 104 L CA -0.270 54.553 54.840 -0.028 0.000 0.816 104 L CB 1.333 43.422 42.059 0.051 0.000 1.236 104 L HN 1.058 nan 8.230 nan 0.000 0.419 105 A N 6.579 129.326 122.820 -0.123 0.000 2.277 105 A HA 0.665 4.986 4.320 0.001 0.000 0.318 105 A C -0.540 177.067 177.584 0.039 0.000 1.339 105 A CA -0.381 51.607 52.037 -0.081 0.000 0.875 105 A CB -0.077 18.757 19.000 -0.276 0.000 1.158 105 A HN 0.716 nan 8.150 nan 0.000 0.514 106 I N 3.141 123.758 120.570 0.078 0.000 2.352 106 I HA 0.137 4.308 4.170 0.001 0.000 0.290 106 I C -0.163 176.060 176.117 0.176 0.000 1.036 106 I CA 0.043 61.436 61.300 0.154 0.000 1.336 106 I CB 1.164 39.286 38.000 0.204 0.000 1.407 106 I HN 0.509 nan 8.210 nan 0.000 0.497 107 L N 7.640 128.991 121.223 0.213 0.000 2.375 107 L HA 0.585 4.925 4.340 0.001 0.000 0.276 107 L C 0.483 177.519 176.870 0.275 0.000 1.162 107 L CA -0.360 54.628 54.840 0.247 0.000 0.991 107 L CB -0.527 41.691 42.059 0.264 0.000 1.315 107 L HN 0.891 nan 8.230 nan 0.000 0.431 108 G N 0.514 109.521 108.800 0.344 0.000 2.873 108 G HA2 0.107 4.067 3.960 0.001 0.000 0.507 108 G HA3 0.107 4.067 3.960 0.001 0.000 0.507 108 G C 0.128 175.165 174.900 0.228 0.000 1.440 108 G CA -0.205 45.100 45.100 0.343 0.000 1.016 108 G HN 0.427 nan 8.290 nan 0.000 0.615 109 K N 0.967 121.390 120.400 0.039 0.000 2.026 109 K HA -0.045 4.276 4.320 0.001 0.000 0.208 109 K C 2.282 178.879 176.600 -0.005 0.000 1.048 109 K CA 2.258 58.409 56.287 -0.228 0.000 0.929 109 K CB -0.667 31.390 32.500 -0.739 0.000 0.713 109 K HN 0.603 nan 8.250 nan 0.000 0.439 110 Q N -0.552 119.260 119.800 0.020 0.000 2.124 110 Q HA -0.008 4.332 4.340 0.001 0.000 0.202 110 Q C 2.503 178.560 176.000 0.096 0.000 0.977 110 Q CA 1.651 57.484 55.803 0.050 0.000 0.850 110 Q CB -0.482 28.287 28.738 0.051 0.000 0.901 110 Q HN 0.651 nan 8.270 nan 0.000 0.429 111 A N 0.047 122.949 122.820 0.136 0.000 1.877 111 A HA -0.230 4.091 4.320 0.001 0.000 0.216 111 A C 1.996 179.715 177.584 0.224 0.000 1.186 111 A CA 1.591 53.725 52.037 0.162 0.000 0.620 111 A CB -0.985 18.123 19.000 0.181 0.000 0.822 111 A HN 0.462 nan 8.150 nan 0.000 0.443 112 Y N 0.828 121.202 120.300 0.122 0.000 2.114 112 Y HA -0.212 4.338 4.550 0.001 0.000 0.284 112 Y C 2.245 178.258 175.900 0.188 0.000 1.143 112 Y CA 2.288 60.481 58.100 0.155 0.000 1.135 112 Y CB -0.515 37.947 38.460 0.003 0.000 0.980 112 Y HN 0.482 nan 8.280 nan 0.000 0.499 113 E N -0.380 119.854 120.200 0.057 0.000 2.097 113 E HA -0.311 4.040 4.350 0.001 0.000 0.196 113 E C 2.175 178.764 176.600 -0.019 0.000 1.000 113 E CA 1.688 58.057 56.400 -0.051 0.000 0.804 113 E CB -0.169 29.541 29.700 0.016 0.000 0.740 113 E HN 0.493 nan 8.360 nan 0.000 0.454 114 Q N -0.442 119.381 119.800 0.038 0.000 2.049 114 Q HA -0.042 4.298 4.340 0.001 0.000 0.198 114 Q C 2.155 178.200 176.000 0.075 0.000 0.971 114 Q CA 1.568 57.405 55.803 0.057 0.000 0.833 114 Q CB -0.445 28.326 28.738 0.056 0.000 0.896 114 Q HN 0.350 nan 8.270 nan 0.000 0.434 115 G N -1.545 107.279 108.800 0.040 0.000 2.443 115 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 115 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 115 G C 0.656 175.316 174.900 -0.399 0.000 1.131 115 G CA 0.486 45.506 45.100 -0.133 0.000 0.775 115 G HN 0.314 nan 8.290 nan 0.000 0.547 116 F N 0.355 120.181 119.950 -0.208 0.000 2.682 116 F HA 0.311 4.838 4.527 0.001 0.000 0.308 116 F C 1.226 176.930 175.800 -0.161 0.000 1.093 116 F CA -0.194 57.652 58.000 -0.257 0.000 1.244 116 F CB 0.422 39.120 39.000 -0.503 0.000 1.052 116 F HN -0.056 nan 8.300 nan 0.000 0.573 117 S N 1.895 117.631 115.700 0.060 0.000 3.572 117 S HA -0.170 4.300 4.470 0.001 0.000 0.394 117 S C -0.340 174.247 174.600 -0.022 0.000 0.923 117 S CA 0.158 58.380 58.200 0.038 0.000 1.291 117 S CB -1.236 62.012 63.200 0.079 0.000 0.914 117 S HN 0.348 nan 8.310 nan 0.000 0.545 118 Q N -0.184 119.568 119.800 -0.080 0.000 2.387 118 Q HA 0.784 5.124 4.340 0.001 0.000 0.273 118 Q C 0.334 176.317 176.000 -0.029 0.000 1.089 118 Q CA -0.525 55.235 55.803 -0.071 0.000 0.824 118 Q CB 1.691 30.331 28.738 -0.164 0.000 1.367 118 Q HN 0.623 nan 8.270 nan 0.000 0.443 119 R N -0.637 119.858 120.500 -0.008 0.000 2.664 119 R HA 0.644 4.984 4.340 0.001 0.000 0.286 119 R C 0.788 177.085 176.300 -0.006 0.000 0.967 119 R CA -0.215 55.880 56.100 -0.009 0.000 0.933 119 R CB 0.372 30.664 30.300 -0.013 0.000 1.146 119 R HN 0.947 nan 8.270 nan 0.000 0.468 120 G N 0.079 108.866 108.800 -0.021 0.000 2.421 120 G HA2 0.156 4.116 3.960 0.001 0.000 0.300 120 G HA3 0.156 4.116 3.960 0.001 0.000 0.300 120 G C 0.606 175.476 174.900 -0.049 0.000 0.974 120 G CA 0.845 45.921 45.100 -0.040 0.000 1.062 120 G HN 2.029 nan 8.290 nan 0.000 0.514 121 A N -0.128 122.670 122.820 -0.037 0.000 2.462 121 A HA 0.603 4.924 4.320 0.001 0.000 0.243 121 A C 0.572 178.041 177.584 -0.191 0.000 1.076 121 A CA 0.097 52.108 52.037 -0.043 0.000 0.773 121 A CB 0.473 19.539 19.000 0.109 0.000 1.010 121 A HN 0.489 nan 8.150 nan 0.000 0.493 122 Q N 0.369 120.055 119.800 -0.190 0.000 2.266 122 Q HA 0.264 4.604 4.340 0.001 0.000 0.261 122 Q C -0.789 175.092 176.000 -0.198 0.000 0.985 122 Q CA -0.261 55.417 55.803 -0.207 0.000 0.873 122 Q CB 1.023 29.701 28.738 -0.100 0.000 1.306 122 Q HN 0.773 nan 8.270 nan 0.000 0.447 123 W N 0.697 121.957 121.300 -0.067 0.000 2.187 123 W HA 0.289 4.950 4.660 0.002 0.000 0.348 123 W C 1.332 177.780 176.519 -0.118 0.000 1.282 123 W CA 1.534 58.839 57.345 -0.067 0.000 1.271 123 W CB 0.211 29.666 29.460 -0.008 0.000 1.170 123 W HN 0.914 nan 8.180 nan 0.000 0.583 124 G N 0.809 109.721 108.800 0.186 0.000 2.512 124 G HA2 -0.265 3.696 3.960 0.001 0.000 0.210 124 G HA3 -0.265 3.696 3.960 0.001 0.000 0.210 124 G C -0.695 173.910 174.900 -0.492 0.000 1.295 124 G CA -0.639 44.430 45.100 -0.052 0.000 0.934 124 G HN 0.608 nan 8.290 nan 0.000 0.554 125 K N 0.702 120.413 120.400 -1.148 0.000 2.401 125 K HA 0.361 4.681 4.320 0.001 0.000 0.278 125 K C 0.187 176.360 176.600 -0.712 0.000 1.018 125 K CA -0.012 55.384 56.287 -1.484 0.000 0.981 125 K CB 0.255 31.776 32.500 -1.631 0.000 0.933 125 K HN 0.461 nan 8.250 nan 0.000 0.477 126 Q N 1.247 120.700 119.800 -0.578 0.000 2.241 126 Q HA 0.128 4.468 4.340 0.001 0.000 0.262 126 Q C 0.973 176.832 176.000 -0.235 0.000 1.014 126 Q CA -0.281 55.313 55.803 -0.349 0.000 0.885 126 Q CB 1.665 30.203 28.738 -0.334 0.000 1.311 126 Q HN 0.869 nan 8.270 nan 0.000 0.461 127 T N -2.316 112.157 114.554 -0.136 0.000 3.014 127 T HA 0.043 4.393 4.350 0.001 0.000 0.263 127 T C 1.031 175.703 174.700 -0.046 0.000 1.078 127 T CA -0.080 61.969 62.100 -0.085 0.000 1.135 127 T CB -0.044 68.791 68.868 -0.055 0.000 0.895 127 T HN 0.293 nan 8.240 nan 0.000 0.480 128 L N 3.758 124.965 121.223 -0.026 0.000 2.485 128 L HA 0.422 4.762 4.340 0.001 0.000 0.275 128 L C 0.185 177.055 176.870 -0.000 0.000 1.207 128 L CA 0.720 55.567 54.840 0.012 0.000 0.855 128 L CB 0.454 42.549 42.059 0.059 0.000 1.114 128 L HN 0.554 nan 8.230 nan 0.000 0.485 129 T N 2.284 116.855 114.554 0.028 0.000 2.864 129 T HA 0.646 4.996 4.350 0.001 0.000 0.299 129 T C -0.448 174.293 174.700 0.068 0.000 1.166 129 T CA -0.713 61.410 62.100 0.038 0.000 1.007 129 T CB 1.020 69.908 68.868 0.034 0.000 1.219 129 T HN 0.446 nan 8.240 nan 0.000 0.506 130 I N 2.130 122.746 120.570 0.075 0.000 2.495 130 I HA 0.529 4.699 4.170 0.001 0.000 0.277 130 I C 1.254 177.411 176.117 0.065 0.000 1.045 130 I CA -0.207 61.146 61.300 0.088 0.000 1.135 130 I CB 0.532 38.604 38.000 0.119 0.000 1.241 130 I HN 1.248 nan 8.210 nan 0.000 0.469 131 G N 4.530 113.361 108.800 0.052 0.000 2.602 131 G HA2 -0.335 3.625 3.960 0.001 0.000 0.310 131 G HA3 -0.335 3.625 3.960 0.001 0.000 0.310 131 G C 0.730 175.655 174.900 0.041 0.000 1.183 131 G CA 0.629 45.754 45.100 0.041 0.000 0.979 131 G HN 0.477 nan 8.290 nan 0.000 0.545 132 S N 1.025 116.750 115.700 0.042 0.000 2.575 132 S HA 0.336 4.806 4.470 0.001 0.000 0.215 132 S C 0.716 175.347 174.600 0.052 0.000 0.966 132 S CA 1.006 59.232 58.200 0.043 0.000 0.911 132 S CB 0.379 63.602 63.200 0.038 0.000 0.780 132 S HN 0.777 nan 8.310 nan 0.000 0.514 133 T N 4.186 118.775 114.554 0.057 0.000 2.749 133 T HA 0.238 4.588 4.350 0.001 0.000 0.295 133 T C 0.163 174.907 174.700 0.073 0.000 0.936 133 T CA -0.515 61.625 62.100 0.066 0.000 1.060 133 T CB 0.651 69.561 68.868 0.070 0.000 0.904 133 T HN 0.453 nan 8.240 nan 0.000 0.500 134 Q N 3.198 123.056 119.800 0.096 0.000 2.306 134 Q HA 0.625 4.966 4.340 0.001 0.000 0.241 134 Q C -0.763 175.329 176.000 0.153 0.000 0.948 134 Q CA -0.698 55.178 55.803 0.122 0.000 0.886 134 Q CB 1.017 29.871 28.738 0.193 0.000 1.227 134 Q HN 0.579 nan 8.270 nan 0.000 0.457 135 I N 1.240 121.855 120.570 0.076 0.000 2.406 135 I HA 0.412 4.583 4.170 0.001 0.000 0.290 135 I C -1.188 174.894 176.117 -0.058 0.000 0.999 135 I CA -0.740 60.575 61.300 0.026 0.000 1.124 135 I CB 0.964 38.897 38.000 -0.112 0.000 1.289 135 I HN 0.616 nan 8.210 nan 0.000 0.441 136 W N 4.832 126.005 121.300 -0.212 0.000 2.781 136 W HA 0.629 5.289 4.660 -0.000 0.000 0.345 136 W C -0.887 175.481 176.519 -0.252 0.000 1.085 136 W CA -0.748 56.470 57.345 -0.212 0.000 1.198 136 W CB 1.620 30.993 29.460 -0.145 0.000 1.423 136 W HN -0.047 nan 8.180 nan 0.000 0.532 137 V N 4.549 124.449 119.914 -0.023 0.000 2.350 137 V HA 0.441 4.562 4.120 0.001 0.000 0.285 137 V C -0.239 176.019 176.094 0.274 0.000 1.014 137 V CA -0.809 61.493 62.300 0.002 0.000 0.831 137 V CB 0.442 32.129 31.823 -0.227 0.000 1.000 137 V HN 0.362 nan 8.190 nan 0.000 0.433 138 L N 6.043 127.398 121.223 0.219 0.000 2.322 138 L HA 0.616 4.957 4.340 0.001 0.000 0.269 138 L C -2.531 174.466 176.870 0.211 0.000 1.012 138 L CA -2.255 52.642 54.840 0.095 0.000 0.815 138 L CB 2.327 44.153 42.059 -0.389 0.000 1.295 138 L HN 0.345 nan 8.230 nan 0.000 0.438 139 P HA 0.017 nan 4.420 nan 0.000 0.268 139 P C -0.951 176.471 177.300 0.203 0.000 1.204 139 P CA -0.138 62.886 63.100 -0.125 0.000 0.768 139 P CB 0.363 31.855 31.700 -0.345 0.000 0.842 140 N N 4.111 122.948 118.700 0.228 0.000 2.483 140 N HA 0.046 4.786 4.740 0.001 0.000 0.264 140 N C -1.210 174.389 175.510 0.148 0.000 1.197 140 N CA -1.324 51.861 53.050 0.224 0.000 0.927 140 N CB 0.312 38.929 38.487 0.217 0.000 1.065 140 N HN 0.313 nan 8.380 nan 0.000 0.461 141 P HA -0.062 nan 4.420 nan 0.000 0.242 141 P C -0.114 177.219 177.300 0.054 0.000 1.197 141 P CA 0.223 63.333 63.100 0.017 0.000 0.765 141 P CB 0.119 31.779 31.700 -0.067 0.000 0.936 142 S N 0.057 115.818 115.700 0.101 0.000 2.568 142 S HA 0.230 4.701 4.470 0.001 0.000 0.282 142 S C 1.861 176.499 174.600 0.063 0.000 1.338 142 S CA 0.076 58.334 58.200 0.096 0.000 1.045 142 S CB 0.119 63.375 63.200 0.094 0.000 0.873 142 S HN 0.191 nan 8.310 nan 0.000 0.516 143 G N 3.301 112.138 108.800 0.061 0.000 2.534 143 G HA2 -0.060 3.901 3.960 0.001 0.000 0.217 143 G HA3 -0.060 3.901 3.960 0.001 0.000 0.217 143 G C 1.089 176.011 174.900 0.036 0.000 1.128 143 G CA 0.177 45.305 45.100 0.048 0.000 0.784 143 G HN 0.624 nan 8.290 nan 0.000 0.542 144 L N 0.830 122.074 121.223 0.036 0.000 2.217 144 L HA 0.214 4.555 4.340 0.001 0.000 0.211 144 L C 1.874 178.770 176.870 0.043 0.000 1.107 144 L CA 0.387 55.247 54.840 0.033 0.000 0.783 144 L CB -0.299 41.778 42.059 0.031 0.000 0.919 144 L HN 0.181 nan 8.230 nan 0.000 0.442 145 S N -0.998 114.733 115.700 0.051 0.000 2.576 145 S HA 0.084 4.554 4.470 0.001 0.000 0.276 145 S C 1.166 175.788 174.600 0.038 0.000 1.339 145 S CA -0.392 57.842 58.200 0.057 0.000 1.039 145 S CB 0.788 64.026 63.200 0.064 0.000 0.902 145 S HN 0.179 nan 8.310 nan 0.000 0.516 146 R N 2.370 122.894 120.500 0.039 0.000 2.317 146 R HA 0.276 4.616 4.340 0.001 0.000 0.208 146 R C -0.307 175.999 176.300 0.010 0.000 0.914 146 R CA 0.024 56.139 56.100 0.026 0.000 1.060 146 R CB -0.282 30.037 30.300 0.032 0.000 1.015 146 R HN 0.478 nan 8.270 nan 0.000 0.498 147 V N 1.990 121.905 119.914 0.001 0.000 2.529 147 V HA 0.031 4.151 4.120 0.001 0.000 0.292 147 V C 0.703 176.772 176.094 -0.042 0.000 1.028 147 V CA -0.283 61.995 62.300 -0.036 0.000 1.074 147 V CB 0.891 32.665 31.823 -0.081 0.000 0.958 147 V HN 0.361 nan 8.190 nan 0.000 0.481 148 S N 4.996 120.669 115.700 -0.046 0.000 2.593 148 S HA 0.230 4.700 4.470 0.001 0.000 0.269 148 S C 0.948 175.506 174.600 -0.069 0.000 1.334 148 S CA -0.436 57.736 58.200 -0.046 0.000 1.015 148 S CB 0.991 64.168 63.200 -0.039 0.000 0.912 148 S HN 0.630 nan 8.310 nan 0.000 0.541 149 L N 1.877 123.059 121.223 -0.070 0.000 2.043 149 L HA -0.033 4.307 4.340 0.001 0.000 0.212 149 L C 2.924 179.731 176.870 -0.106 0.000 1.075 149 L CA 2.885 57.667 54.840 -0.097 0.000 0.752 149 L CB -1.643 40.367 42.059 -0.081 0.000 0.891 149 L HN 1.016 nan 8.230 nan 0.000 0.432 150 E N -0.158 119.993 120.200 -0.081 0.000 2.085 150 E HA -0.241 4.109 4.350 0.001 0.000 0.194 150 E C 2.335 178.891 176.600 -0.074 0.000 0.994 150 E CA 2.390 58.745 56.400 -0.075 0.000 0.801 150 E CB -1.173 28.493 29.700 -0.056 0.000 0.743 150 E HN 0.697 nan 8.360 nan 0.000 0.453 151 K N -0.072 120.283 120.400 -0.075 0.000 2.062 151 K HA 0.249 4.570 4.320 0.001 0.000 0.205 151 K C 2.305 178.854 176.600 -0.086 0.000 1.051 151 K CA 1.235 57.473 56.287 -0.081 0.000 0.941 151 K CB -0.693 31.750 32.500 -0.095 0.000 0.719 151 K HN 0.249 nan 8.250 nan 0.000 0.440 152 L N 0.869 122.027 121.223 -0.108 0.000 1.989 152 L HA -0.124 4.217 4.340 0.001 0.000 0.211 152 L C 2.631 179.431 176.870 -0.116 0.000 1.071 152 L CA 1.384 56.147 54.840 -0.128 0.000 0.749 152 L CB -0.640 41.279 42.059 -0.233 0.000 0.890 152 L HN 0.224 nan 8.230 nan 0.000 0.431 153 V N -0.753 119.065 119.914 -0.161 0.000 2.332 153 V HA -0.281 3.839 4.120 0.001 0.000 0.248 153 V C 2.615 178.702 176.094 -0.011 0.000 1.055 153 V CA 1.731 63.953 62.300 -0.131 0.000 1.038 153 V CB -0.524 31.209 31.823 -0.149 0.000 0.651 153 V HN 0.406 nan 8.190 nan 0.000 0.450 154 E N 0.528 120.719 120.200 -0.014 0.000 2.051 154 E HA -0.176 4.174 4.350 0.001 0.000 0.192 154 E C 2.241 178.882 176.600 0.070 0.000 0.991 154 E CA 1.725 58.131 56.400 0.009 0.000 0.799 154 E CB -0.655 29.037 29.700 -0.012 0.000 0.748 154 E HN 0.519 nan 8.360 nan 0.000 0.449 155 A N -0.474 122.408 122.820 0.104 0.000 1.902 155 A HA -0.194 4.126 4.320 0.001 0.000 0.217 155 A C 2.123 179.836 177.584 0.215 0.000 1.181 155 A CA 1.637 53.760 52.037 0.144 0.000 0.623 155 A CB -0.917 18.139 19.000 0.093 0.000 0.818 155 A HN 0.350 nan 8.150 nan 0.000 0.443 156 Y N -0.665 119.665 120.300 0.052 0.000 2.263 156 Y HA -0.053 4.498 4.550 0.002 0.000 0.292 156 Y C 2.524 178.500 175.900 0.127 0.000 1.130 156 Y CA 1.228 59.422 58.100 0.157 0.000 1.179 156 Y CB -0.447 38.121 38.460 0.180 0.000 0.998 156 Y HN 0.265 nan 8.280 nan 0.000 0.532 157 R N 0.729 121.319 120.500 0.150 0.000 2.081 157 R HA -0.216 4.125 4.340 0.001 0.000 0.235 157 R C 2.217 178.475 176.300 -0.070 0.000 1.131 157 R CA 1.707 57.778 56.100 -0.048 0.000 0.960 157 R CB -0.266 29.994 30.300 -0.066 0.000 0.856 157 R HN 0.464 nan 8.270 nan 0.000 0.436 158 E N 0.341 120.547 120.200 0.011 0.000 2.130 158 E HA -0.243 4.107 4.350 0.001 0.000 0.196 158 E C 1.941 178.476 176.600 -0.108 0.000 0.998 158 E CA 1.385 57.810 56.400 0.042 0.000 0.806 158 E CB -0.081 29.727 29.700 0.179 0.000 0.738 158 E HN 0.261 nan 8.360 nan 0.000 0.459 159 L N 1.348 122.395 121.223 -0.293 0.000 2.027 159 L HA -0.119 4.221 4.340 0.001 0.000 0.206 159 L C 1.948 178.576 176.870 -0.404 0.000 1.074 159 L CA 2.529 56.887 54.840 -0.803 0.000 0.745 159 L CB -0.751 40.903 42.059 -0.675 0.000 0.898 159 L HN 0.131 nan 8.230 nan 0.000 0.433 160 D N -0.989 119.263 120.400 -0.246 0.000 2.104 160 D HA -0.266 4.375 4.640 0.001 0.000 0.194 160 D C 2.099 178.239 176.300 -0.266 0.000 0.994 160 D CA 1.643 55.382 54.000 -0.435 0.000 0.830 160 D CB -0.085 40.138 40.800 -0.961 0.000 0.959 160 D HN 0.553 nan 8.370 nan 0.000 0.452 161 Q N -0.576 119.100 119.800 -0.205 0.000 2.226 161 Q HA -0.063 4.278 4.340 0.001 0.000 0.204 161 Q C 2.039 177.999 176.000 -0.067 0.000 0.975 161 Q CA 1.235 56.969 55.803 -0.116 0.000 0.866 161 Q CB -0.087 28.607 28.738 -0.073 0.000 0.915 161 Q HN 0.393 nan 8.270 nan 0.000 0.440 162 A N 0.434 123.206 122.820 -0.079 0.000 2.072 162 A HA 0.039 4.359 4.320 0.001 0.000 0.216 162 A C 0.975 178.553 177.584 -0.010 0.000 1.156 162 A CA 0.234 52.272 52.037 0.003 0.000 0.701 162 A CB 0.046 19.113 19.000 0.110 0.000 0.816 162 A HN 0.223 nan 8.150 nan 0.000 0.458 163 L N 2.451 123.633 121.223 -0.068 0.000 2.387 163 L HA 0.228 4.568 4.340 0.001 0.000 0.267 163 L C 0.482 177.341 176.870 -0.019 0.000 1.197 163 L CA -0.826 53.993 54.840 -0.035 0.000 1.070 163 L CB -0.066 41.964 42.059 -0.048 0.000 1.349 163 L HN 0.283 nan 8.230 nan 0.000 0.422 164 V N 1.464 121.378 119.914 -0.001 0.000 3.625 164 V HA 0.455 4.575 4.120 0.001 0.000 0.302 164 V C 0.854 176.951 176.094 0.005 0.000 1.112 164 V CA -0.477 61.824 62.300 0.000 0.000 1.173 164 V CB 1.170 32.998 31.823 0.009 0.000 1.096 164 V HN 0.478 nan 8.190 nan 0.000 0.486 165 V N 0.000 119.917 119.914 0.004 0.000 2.409 165 V HA 0.000 4.120 4.120 0.001 0.000 0.244 165 V CA 0.000 62.305 62.300 0.008 0.000 1.235 165 V CB 0.000 31.832 31.823 0.014 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556