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 3khc_1_B DATA FIRST_RESID 9 DATA SEQUENCE EPWQEPLAAG AVILRRFAFN AAEQLIRDIN DVASQSPFRQ MVTPGGYTMS DATA SEQUENCE VAMTNCGHLG WTTHRQGYLY SPIDPQTNKP WPAMPQSFHN LCQRAATAAG DATA SEQUENCE YPDFQPDACL INRYAPGAKL SLHQDKAEPD LRAPIVSVSL GLPAIFQFGG DATA SEQUENCE LKRNDPLKRL LLEHGDVVVW GGESRLFYHG IQPLKAGFHP LTIDCRYNLT DATA SEQUENCE FRQAGKK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.734 176.600 0.223 0.000 1.382 9 E CA 0.000 56.461 56.400 0.102 0.000 0.976 9 E CB 0.000 29.733 29.700 0.055 0.000 0.812 10 P HA 0.355 nan 4.420 nan 0.000 0.294 10 P C -1.155 176.295 177.300 0.251 0.000 1.294 10 P CA -0.258 62.910 63.100 0.113 0.000 0.827 10 P CB 0.484 32.207 31.700 0.038 0.000 0.992 11 W N 1.463 122.793 121.300 0.050 0.000 3.021 11 W HA 0.662 5.336 4.660 0.024 0.000 0.337 11 W C -1.075 175.466 176.519 0.036 0.000 1.171 11 W CA -0.951 56.415 57.345 0.036 0.000 1.060 11 W CB 0.798 30.265 29.460 0.012 0.000 1.472 11 W HN 0.233 nan 8.180 nan 0.000 0.594 12 Q N 0.936 120.860 119.800 0.207 0.000 2.301 12 Q HA 0.330 4.684 4.340 0.023 0.000 0.267 12 Q C -1.406 174.683 176.000 0.149 0.000 1.035 12 Q CA -0.947 54.893 55.803 0.061 0.000 0.856 12 Q CB 2.556 31.330 28.738 0.059 0.000 1.337 12 Q HN 0.602 nan 8.270 nan 0.000 0.450 13 E N 2.579 122.803 120.200 0.039 0.000 2.502 13 E HA 0.314 4.678 4.350 0.023 0.000 0.261 13 E C -2.638 173.967 176.600 0.007 0.000 0.974 13 E CA -2.112 54.328 56.400 0.066 0.000 0.795 13 E CB 1.376 31.123 29.700 0.077 0.000 1.385 13 E HN 0.254 nan 8.360 nan 0.000 0.400 14 P HA 0.014 nan 4.420 nan 0.000 0.267 14 P C -0.133 177.167 177.300 0.001 0.000 1.200 14 P CA 0.170 63.271 63.100 0.002 0.000 0.772 14 P CB 0.977 32.688 31.700 0.018 0.000 0.855 15 L N 0.996 122.212 121.223 -0.012 0.000 2.588 15 L HA 0.507 4.861 4.340 0.023 0.000 0.194 15 L C 0.786 177.722 176.870 0.109 0.000 1.070 15 L CA 0.541 55.378 54.840 -0.006 0.000 0.852 15 L CB 0.182 42.128 42.059 -0.190 0.000 1.199 15 L HN 0.452 nan 8.230 nan 0.000 0.486 16 A N -0.773 122.125 122.820 0.130 0.000 2.536 16 A HA 0.731 5.065 4.320 0.023 0.000 0.293 16 A C -1.373 176.281 177.584 0.117 0.000 1.119 16 A CA -0.043 52.119 52.037 0.208 0.000 0.654 16 A CB 0.256 19.521 19.000 0.442 0.000 1.291 16 A HN 0.008 nan 8.150 nan 0.000 0.439 17 A N -0.451 122.431 122.820 0.103 0.000 2.522 17 A HA 0.504 4.838 4.320 0.023 0.000 0.256 17 A C 1.584 179.176 177.584 0.012 0.000 1.086 17 A CA 1.190 53.253 52.037 0.044 0.000 0.763 17 A CB -1.091 17.938 19.000 0.047 0.000 1.024 17 A HN 2.837 nan 8.150 nan 0.000 0.502 18 G N 0.854 109.670 108.800 0.026 0.000 2.179 18 G HA2 0.177 4.151 3.960 0.023 0.000 0.260 18 G HA3 0.177 4.151 3.960 0.023 0.000 0.260 18 G C 0.352 175.353 174.900 0.168 0.000 0.977 18 G CA 0.476 45.633 45.100 0.095 0.000 0.641 18 G HN 2.311 nan 8.290 nan 0.000 0.533 19 A N -0.584 122.291 122.820 0.092 0.000 2.343 19 A HA 0.951 5.285 4.320 0.023 0.000 0.308 19 A C -0.166 177.404 177.584 -0.024 0.000 1.092 19 A CA -0.002 52.070 52.037 0.059 0.000 0.751 19 A CB 2.114 21.129 19.000 0.025 0.000 1.203 19 A HN 1.821 nan 8.150 nan 0.000 0.452 20 V N 0.229 120.113 119.914 -0.050 0.000 2.925 20 V HA 0.673 4.807 4.120 0.023 0.000 0.311 20 V C -0.570 175.444 176.094 -0.133 0.000 1.104 20 V CA -0.778 61.471 62.300 -0.085 0.000 0.954 20 V CB 1.681 33.461 31.823 -0.072 0.000 1.022 20 V HN 0.701 nan 8.190 nan 0.000 0.427 21 I N 3.609 124.095 120.570 -0.139 0.000 2.304 21 I HA 0.363 4.547 4.170 0.023 0.000 0.291 21 I C -0.400 175.596 176.117 -0.200 0.000 1.018 21 I CA -0.387 60.809 61.300 -0.174 0.000 1.260 21 I CB 1.455 39.361 38.000 -0.156 0.000 1.390 21 I HN 0.478 nan 8.210 nan 0.000 0.475 22 L N 7.083 128.165 121.223 -0.235 0.000 2.358 22 L HA 0.304 4.658 4.340 0.023 0.000 0.274 22 L C 0.383 177.083 176.870 -0.283 0.000 1.136 22 L CA -0.617 54.075 54.840 -0.248 0.000 0.970 22 L CB -0.344 41.502 42.059 -0.355 0.000 1.314 22 L HN 0.476 nan 8.230 nan 0.000 0.427 23 R N 4.505 124.675 120.500 -0.550 0.000 2.484 23 R HA 0.070 4.424 4.340 0.023 0.000 0.293 23 R C 0.598 176.467 176.300 -0.719 0.000 1.023 23 R CA -0.111 55.476 56.100 -0.856 0.000 1.037 23 R CB 0.353 29.580 30.300 -1.788 0.000 0.951 23 R HN 0.496 nan 8.270 nan 0.000 0.418 24 R N 1.413 121.673 120.500 -0.399 0.000 4.000 24 R HA -0.256 4.098 4.340 0.023 0.000 0.362 24 R C 1.057 177.334 176.300 -0.039 0.000 1.183 24 R CA 1.019 57.018 56.100 -0.169 0.000 1.011 24 R CB -2.684 27.491 30.300 -0.208 0.000 1.501 24 R HN 0.671 nan 8.270 nan 0.000 0.553 25 F N 0.995 120.836 119.950 -0.182 0.000 2.154 25 F HA -0.142 4.399 4.527 0.024 0.000 0.301 25 F C 2.111 177.870 175.800 -0.068 0.000 1.087 25 F CA 2.264 60.193 58.000 -0.117 0.000 1.274 25 F CB 0.046 38.964 39.000 -0.137 0.000 1.009 25 F HN 0.229 nan 8.300 nan 0.000 0.485 26 A N -1.444 121.400 122.820 0.040 0.000 2.348 26 A HA 0.082 4.416 4.320 0.023 0.000 0.224 26 A C 1.645 179.173 177.584 -0.094 0.000 1.227 26 A CA -0.251 51.760 52.037 -0.044 0.000 0.885 26 A CB -1.346 17.637 19.000 -0.028 0.000 0.933 26 A HN 0.490 nan 8.150 nan 0.000 0.506 27 F N 1.505 121.343 119.950 -0.188 0.000 2.095 27 F HA -0.265 4.276 4.527 0.023 0.000 0.298 27 F C 1.928 177.686 175.800 -0.070 0.000 1.104 27 F CA 2.292 60.198 58.000 -0.158 0.000 1.232 27 F CB -0.034 38.925 39.000 -0.068 0.000 0.987 27 F HN 0.271 nan 8.300 nan 0.000 0.475 28 N N 0.538 119.327 118.700 0.148 0.000 2.166 28 N HA -0.108 4.646 4.740 0.023 0.000 0.186 28 N C 1.670 177.158 175.510 -0.036 0.000 1.019 28 N CA 1.445 54.538 53.050 0.072 0.000 0.856 28 N CB -0.700 37.816 38.487 0.049 0.000 0.993 28 N HN 0.391 nan 8.380 nan 0.000 0.426 29 A N 0.016 122.796 122.820 -0.068 0.000 2.238 29 A HA 0.386 4.720 4.320 0.023 0.000 0.208 29 A C 2.116 179.665 177.584 -0.058 0.000 1.177 29 A CA 0.865 52.870 52.037 -0.054 0.000 0.804 29 A CB -0.387 18.583 19.000 -0.050 0.000 0.823 29 A HN 0.247 nan 8.150 nan 0.000 0.482 30 A N 0.493 123.243 122.820 -0.118 0.000 1.892 30 A HA -0.241 4.093 4.320 0.023 0.000 0.218 30 A C 1.880 179.454 177.584 -0.017 0.000 1.188 30 A CA 1.873 53.845 52.037 -0.109 0.000 0.631 30 A CB -0.525 18.349 19.000 -0.210 0.000 0.822 30 A HN 0.604 nan 8.150 nan 0.000 0.447 31 E N -1.325 118.865 120.200 -0.016 0.000 2.049 31 E HA -0.291 4.073 4.350 0.023 0.000 0.198 31 E C 2.326 178.940 176.600 0.023 0.000 1.007 31 E CA 1.607 58.012 56.400 0.008 0.000 0.809 31 E CB -0.143 29.558 29.700 0.001 0.000 0.749 31 E HN 0.632 nan 8.360 nan 0.000 0.450 32 Q N 0.732 120.548 119.800 0.026 0.000 2.124 32 Q HA -0.136 4.218 4.340 0.023 0.000 0.202 32 Q C 1.991 178.049 176.000 0.096 0.000 0.977 32 Q CA 1.398 57.230 55.803 0.048 0.000 0.850 32 Q CB -0.222 28.542 28.738 0.044 0.000 0.901 32 Q HN 0.303 nan 8.270 nan 0.000 0.429 33 L N -0.690 120.601 121.223 0.112 0.000 2.056 33 L HA -0.131 4.223 4.340 0.023 0.000 0.207 33 L C 2.344 179.326 176.870 0.186 0.000 1.078 33 L CA 1.027 55.998 54.840 0.218 0.000 0.749 33 L CB -0.441 41.657 42.059 0.064 0.000 0.901 33 L HN 0.216 nan 8.230 nan 0.000 0.433 34 I N -0.557 120.047 120.570 0.058 0.000 2.252 34 I HA -0.273 3.911 4.170 0.023 0.000 0.245 34 I C 2.853 178.966 176.117 -0.007 0.000 1.102 34 I CA 1.022 62.310 61.300 -0.021 0.000 1.385 34 I CB -0.317 37.673 38.000 -0.016 0.000 1.064 34 I HN 0.221 nan 8.210 nan 0.000 0.414 35 R N 1.060 121.575 120.500 0.025 0.000 2.096 35 R HA -0.231 4.123 4.340 0.023 0.000 0.240 35 R C 1.842 178.151 176.300 0.014 0.000 1.139 35 R CA 2.209 58.321 56.100 0.021 0.000 0.952 35 R CB -0.228 30.086 30.300 0.024 0.000 0.854 35 R HN 0.310 nan 8.270 nan 0.000 0.436 36 D N 0.282 120.707 120.400 0.042 0.000 2.144 36 D HA -0.117 4.537 4.640 0.023 0.000 0.200 36 D C 1.966 178.234 176.300 -0.054 0.000 0.978 36 D CA 1.098 55.077 54.000 -0.035 0.000 0.833 36 D CB -0.121 40.641 40.800 -0.065 0.000 0.961 36 D HN 0.344 nan 8.370 nan 0.000 0.470 37 I N 1.512 122.138 120.570 0.093 0.000 2.194 37 I HA -0.305 3.879 4.170 0.023 0.000 0.246 37 I C 1.982 178.104 176.117 0.008 0.000 1.093 37 I CA 0.903 62.245 61.300 0.071 0.000 1.355 37 I CB -0.220 37.735 38.000 -0.074 0.000 1.046 37 I HN -0.009 nan 8.210 nan 0.000 0.413 38 N N 0.507 119.208 118.700 0.001 0.000 2.142 38 N HA -0.210 4.544 4.740 0.023 0.000 0.186 38 N C 1.558 177.067 175.510 -0.003 0.000 1.023 38 N CA 1.630 54.696 53.050 0.027 0.000 0.852 38 N CB -0.513 37.990 38.487 0.028 0.000 0.998 38 N HN 0.390 nan 8.380 nan 0.000 0.424 39 D N 0.652 121.031 120.400 -0.034 0.000 2.117 39 D HA -0.059 4.595 4.640 0.023 0.000 0.198 39 D C 1.934 178.188 176.300 -0.076 0.000 0.982 39 D CA 0.481 54.449 54.000 -0.054 0.000 0.828 39 D CB 0.131 40.888 40.800 -0.071 0.000 0.967 39 D HN -0.097 nan 8.370 nan 0.000 0.464 40 V N 0.662 120.506 119.914 -0.116 0.000 2.287 40 V HA -0.246 3.888 4.120 0.023 0.000 0.248 40 V C 2.454 178.484 176.094 -0.107 0.000 1.053 40 V CA 1.896 64.121 62.300 -0.125 0.000 1.027 40 V CB -0.836 30.885 31.823 -0.170 0.000 0.646 40 V HN 0.344 nan 8.190 nan 0.000 0.447 41 A N 0.200 122.947 122.820 -0.122 0.000 2.066 41 A HA -0.145 4.189 4.320 0.023 0.000 0.218 41 A C 2.496 180.054 177.584 -0.044 0.000 1.157 41 A CA 1.747 53.695 52.037 -0.149 0.000 0.670 41 A CB -0.545 18.411 19.000 -0.075 0.000 0.804 41 A HN 0.680 nan 8.150 nan 0.000 0.453 42 S N -0.575 115.112 115.700 -0.021 0.000 2.428 42 S HA -0.174 4.310 4.470 0.023 0.000 0.230 42 S C 1.842 176.433 174.600 -0.016 0.000 1.014 42 S CA 1.265 59.462 58.200 -0.005 0.000 0.957 42 S CB -0.350 62.848 63.200 -0.003 0.000 0.784 42 S HN 0.689 nan 8.310 nan 0.000 0.499 43 Q N 0.327 120.110 119.800 -0.029 0.000 2.204 43 Q HA 0.275 4.629 4.340 0.023 0.000 0.198 43 Q C 0.110 176.092 176.000 -0.031 0.000 0.946 43 Q CA 0.608 56.393 55.803 -0.029 0.000 0.859 43 Q CB 0.235 28.956 28.738 -0.029 0.000 0.946 43 Q HN 0.422 nan 8.270 nan 0.000 0.474 44 S N 1.459 117.146 115.700 -0.022 0.000 2.524 44 S HA 0.339 4.823 4.470 0.023 0.000 0.227 44 S C -2.576 172.007 174.600 -0.028 0.000 1.304 44 S CA -1.012 57.188 58.200 -0.000 0.000 1.185 44 S CB 1.437 64.708 63.200 0.119 0.000 1.104 44 S HN -0.026 nan 8.310 nan 0.000 0.475 45 P HA 0.141 nan 4.420 nan 0.000 0.269 45 P C -0.382 176.922 177.300 0.007 0.000 1.215 45 P CA -0.231 62.874 63.100 0.008 0.000 0.780 45 P CB 0.256 31.994 31.700 0.064 0.000 0.898 46 F N 2.020 122.039 119.950 0.115 0.000 2.572 46 F HA 0.128 4.668 4.527 0.022 0.000 0.370 46 F C 1.694 177.552 175.800 0.097 0.000 1.103 46 F CA 0.770 58.839 58.000 0.115 0.000 1.286 46 F CB 0.305 39.371 39.000 0.110 0.000 1.105 46 F HN 0.211 nan 8.300 nan 0.000 0.583 47 R N 3.241 123.914 120.500 0.288 0.000 2.698 47 R HA 0.345 4.699 4.340 0.023 0.000 0.275 47 R C -1.765 174.641 176.300 0.177 0.000 1.001 47 R CA -1.024 55.191 56.100 0.193 0.000 0.896 47 R CB 1.003 31.392 30.300 0.148 0.000 1.218 47 R HN 0.682 nan 8.270 nan 0.000 0.462 48 Q N 2.704 122.580 119.800 0.127 0.000 2.361 48 Q HA 0.329 4.683 4.340 0.023 0.000 0.250 48 Q C -0.206 175.862 176.000 0.114 0.000 1.023 48 Q CA -0.117 55.751 55.803 0.107 0.000 0.915 48 Q CB 1.270 30.052 28.738 0.074 0.000 1.238 48 Q HN 0.444 nan 8.270 nan 0.000 0.451 49 M N 1.686 121.374 119.600 0.146 0.000 2.241 49 M HA 0.197 4.691 4.480 0.023 0.000 0.335 49 M C -0.353 176.025 176.300 0.131 0.000 1.122 49 M CA -0.356 55.031 55.300 0.144 0.000 1.164 49 M CB 0.901 33.620 32.600 0.198 0.000 1.459 49 M HN 0.230 nan 8.290 nan 0.000 0.461 50 V N 1.601 121.568 119.914 0.089 0.000 2.394 50 V HA 0.257 4.390 4.120 0.023 0.000 0.282 50 V C 0.536 176.676 176.094 0.076 0.000 1.031 50 V CA -0.848 61.499 62.300 0.079 0.000 0.881 50 V CB 1.061 32.899 31.823 0.025 0.000 0.982 50 V HN 0.982 nan 8.190 nan 0.000 0.451 51 T N 3.578 118.216 114.554 0.140 0.000 2.802 51 T HA 0.200 4.564 4.350 0.023 0.000 0.305 51 T C -1.325 173.364 174.700 -0.019 0.000 1.053 51 T CA -1.270 60.905 62.100 0.126 0.000 1.058 51 T CB 0.879 69.922 68.868 0.292 0.000 0.988 51 T HN 0.512 nan 8.240 nan 0.000 0.539 52 P HA 0.036 nan 4.420 nan 0.000 0.222 52 P C 1.519 178.777 177.300 -0.070 0.000 1.147 52 P CA 1.079 64.087 63.100 -0.154 0.000 0.790 52 P CB -0.490 31.056 31.700 -0.257 0.000 0.780 53 G N -0.962 107.839 108.800 0.002 0.000 2.920 53 G HA2 0.223 4.197 3.960 0.023 0.000 0.208 53 G HA3 0.223 4.197 3.960 0.023 0.000 0.208 53 G C 1.127 175.951 174.900 -0.127 0.000 1.159 53 G CA 0.472 45.577 45.100 0.009 0.000 0.784 53 G HN 0.432 nan 8.290 nan 0.000 0.535 54 G N -1.481 107.260 108.800 -0.098 0.000 2.141 54 G HA2 -0.264 3.710 3.960 0.023 0.000 0.231 54 G HA3 -0.264 3.710 3.960 0.023 0.000 0.231 54 G C 0.052 174.838 174.900 -0.191 0.000 0.984 54 G CA -0.112 44.891 45.100 -0.161 0.000 0.660 54 G HN 0.418 nan 8.290 nan 0.000 0.525 55 Y N 1.474 121.792 120.300 0.029 0.000 2.316 55 Y HA 0.505 5.066 4.550 0.018 0.000 0.331 55 Y C 1.323 177.253 175.900 0.050 0.000 1.083 55 Y CA 0.068 58.194 58.100 0.042 0.000 1.206 55 Y CB 1.165 39.660 38.460 0.059 0.000 1.195 55 Y HN 0.041 nan 8.280 nan 0.000 0.497 56 T N 5.559 120.224 114.554 0.185 0.000 2.814 56 T HA 0.248 4.612 4.350 0.023 0.000 0.297 56 T C 0.267 175.054 174.700 0.145 0.000 0.956 56 T CA -0.467 61.714 62.100 0.134 0.000 1.123 56 T CB 0.118 69.039 68.868 0.088 0.000 0.902 56 T HN 0.446 nan 8.240 nan 0.000 0.528 57 M N 2.249 121.927 119.600 0.130 0.000 2.242 57 M HA 0.148 4.642 4.480 0.023 0.000 0.344 57 M C 1.766 178.098 176.300 0.053 0.000 1.140 57 M CA -0.396 54.962 55.300 0.096 0.000 1.160 57 M CB 0.997 33.661 32.600 0.107 0.000 1.491 57 M HN 0.800 nan 8.290 nan 0.000 0.459 58 S N 0.665 116.379 115.700 0.024 0.000 2.425 58 S HA 0.055 4.539 4.470 0.023 0.000 0.225 58 S C 0.652 175.215 174.600 -0.062 0.000 1.024 58 S CA -0.171 58.029 58.200 0.001 0.000 0.951 58 S CB -0.326 62.885 63.200 0.017 0.000 0.796 58 S HN 0.537 nan 8.310 nan 0.000 0.498 59 V N 2.768 122.605 119.914 -0.129 0.000 2.655 59 V HA 0.542 4.676 4.120 0.023 0.000 0.300 59 V C 0.676 176.686 176.094 -0.141 0.000 1.044 59 V CA -0.126 61.996 62.300 -0.298 0.000 1.095 59 V CB 0.214 31.761 31.823 -0.461 0.000 0.952 59 V HN 0.625 nan 8.190 nan 0.000 0.485 60 A N 6.801 129.532 122.820 -0.147 0.000 2.306 60 A HA 0.895 5.229 4.320 0.023 0.000 0.314 60 A C -0.375 177.323 177.584 0.190 0.000 1.164 60 A CA -0.610 51.443 52.037 0.027 0.000 0.822 60 A CB 0.823 19.814 19.000 -0.014 0.000 1.130 60 A HN 0.831 nan 8.150 nan 0.000 0.496 61 M N 0.978 120.797 119.600 0.364 0.000 2.501 61 M HA 0.538 5.032 4.480 0.023 0.000 0.293 61 M C -0.301 176.171 176.300 0.287 0.000 1.192 61 M CA -0.260 55.257 55.300 0.360 0.000 0.886 61 M CB 2.806 35.540 32.600 0.222 0.000 1.710 61 M HN 0.804 nan 8.290 nan 0.000 0.457 62 T N 0.643 115.243 114.554 0.077 0.000 2.754 62 T HA 0.601 4.965 4.350 0.023 0.000 0.296 62 T C -1.769 172.839 174.700 -0.154 0.000 1.205 62 T CA -0.719 61.338 62.100 -0.071 0.000 1.009 62 T CB 1.756 70.419 68.868 -0.341 0.000 1.368 62 T HN 0.752 nan 8.240 nan 0.000 0.509 63 N N -0.172 118.376 118.700 -0.252 0.000 2.357 63 N HA 0.670 5.424 4.740 0.023 0.000 0.284 63 N C -1.154 174.255 175.510 -0.168 0.000 1.236 63 N CA -0.417 52.359 53.050 -0.457 0.000 0.774 63 N CB 1.974 39.688 38.487 -1.289 0.000 1.534 63 N HN 0.955 nan 8.380 nan 0.000 0.478 64 C N -1.505 117.717 119.300 -0.131 0.000 3.236 64 C HA 0.986 5.460 4.460 0.023 0.000 0.312 64 C C 0.594 175.568 174.990 -0.026 0.000 1.374 64 C CA -0.098 58.907 59.018 -0.022 0.000 1.455 64 C CB 0.842 28.539 27.740 -0.070 0.000 1.834 64 C HN 1.012 nan 8.230 nan 0.000 0.460 65 G N 0.335 109.130 108.800 -0.009 0.000 2.685 65 G HA2 0.008 3.981 3.960 0.023 0.000 0.387 65 G HA3 0.008 3.981 3.960 0.023 0.000 0.387 65 G C 0.002 174.911 174.900 0.014 0.000 1.324 65 G CA 0.349 45.420 45.100 -0.048 0.000 0.878 65 G HN 1.205 nan 8.290 nan 0.000 0.527 66 H N -0.977 118.135 119.070 0.069 0.000 2.421 66 H HA 0.076 4.646 4.556 0.023 0.000 0.298 66 H C 1.074 176.488 175.328 0.145 0.000 1.087 66 H CA 1.685 57.789 56.048 0.094 0.000 1.330 66 H CB 0.037 29.828 29.762 0.048 0.000 1.388 66 H HN 0.219 nan 8.280 nan 0.000 0.526 67 L N -0.069 121.275 121.223 0.203 0.000 2.385 67 L HA 0.506 4.859 4.340 0.023 0.000 0.273 67 L C 0.386 177.269 176.870 0.021 0.000 0.990 67 L CA -0.593 54.357 54.840 0.184 0.000 0.821 67 L CB 1.942 44.075 42.059 0.123 0.000 1.279 67 L HN 0.058 nan 8.230 nan 0.000 0.412 68 G N 1.603 110.332 108.800 -0.119 0.000 2.461 68 G HA2 0.359 4.333 3.960 0.023 0.000 0.323 68 G HA3 0.359 4.333 3.960 0.023 0.000 0.323 68 G C -1.813 173.045 174.900 -0.070 0.000 1.229 68 G CA -0.524 44.185 45.100 -0.653 0.000 0.941 68 G HN 0.571 nan 8.290 nan 0.000 0.477 69 W N 3.465 124.598 121.300 -0.278 0.000 2.304 69 W HA 0.514 5.185 4.660 0.019 0.000 0.313 69 W C 0.447 176.856 176.519 -0.183 0.000 1.323 69 W CA 0.156 57.245 57.345 -0.428 0.000 1.223 69 W CB 1.083 30.307 29.460 -0.393 0.000 1.237 69 W HN 0.653 nan 8.180 nan 0.000 0.535 70 T N 1.903 116.092 114.554 -0.609 0.000 2.916 70 T HA 0.523 4.886 4.350 0.023 0.000 0.305 70 T C -0.096 174.207 174.700 -0.662 0.000 1.119 70 T CA -0.842 61.036 62.100 -0.369 0.000 1.008 70 T CB 1.208 70.083 68.868 0.013 0.000 1.129 70 T HN 0.490 nan 8.240 nan 0.000 0.480 71 T N 0.032 114.356 114.554 -0.384 0.000 2.913 71 T HA 0.595 4.959 4.350 0.023 0.000 0.287 71 T C -0.485 174.147 174.700 -0.114 0.000 1.008 71 T CA -0.565 61.376 62.100 -0.266 0.000 1.067 71 T CB 0.923 69.734 68.868 -0.094 0.000 0.996 71 T HN 0.941 nan 8.240 nan 0.000 0.513 72 H N 0.261 119.186 119.070 -0.242 0.000 3.037 72 H HA 0.327 4.896 4.556 0.021 0.000 0.355 72 H C 0.980 176.207 175.328 -0.169 0.000 1.263 72 H CA -0.750 55.200 56.048 -0.165 0.000 1.129 72 H CB 2.184 31.860 29.762 -0.143 0.000 1.861 72 H HN 0.777 nan 8.280 nan 0.000 0.546 73 R N 0.835 121.232 120.500 -0.171 0.000 2.134 73 R HA -0.172 4.182 4.340 0.023 0.000 0.248 73 R C 1.204 177.507 176.300 0.005 0.000 1.143 73 R CA 2.526 58.584 56.100 -0.069 0.000 0.957 73 R CB 0.059 30.316 30.300 -0.073 0.000 0.867 73 R HN 0.612 nan 8.270 nan 0.000 0.441 74 Q N -0.019 119.857 119.800 0.127 0.000 2.373 74 Q HA 0.197 4.551 4.340 0.023 0.000 0.206 74 Q C 0.515 176.479 176.000 -0.059 0.000 0.942 74 Q CA 0.707 56.522 55.803 0.019 0.000 0.953 74 Q CB 0.746 29.492 28.738 0.012 0.000 1.022 74 Q HN 0.519 nan 8.270 nan 0.000 0.502 75 G N 0.661 109.378 108.800 -0.138 0.000 2.384 75 G HA2 -0.157 3.817 3.960 0.023 0.000 0.668 75 G HA3 -0.157 3.817 3.960 0.023 0.000 0.668 75 G C -1.482 173.222 174.900 -0.327 0.000 1.280 75 G CA -1.042 43.887 45.100 -0.285 0.000 0.992 75 G HN 0.214 nan 8.290 nan 0.000 0.512 76 Y N 0.077 120.304 120.300 -0.122 0.000 2.359 76 Y HA 0.530 5.092 4.550 0.019 0.000 0.334 76 Y C 1.006 176.695 175.900 -0.352 0.000 1.058 76 Y CA -0.000 57.896 58.100 -0.340 0.000 1.244 76 Y CB 1.033 39.373 38.460 -0.200 0.000 1.187 76 Y HN 0.770 nan 8.280 nan 0.000 0.510 77 L N 0.402 121.391 121.223 -0.391 0.000 2.415 77 L HA 0.645 4.999 4.340 0.023 0.000 0.256 77 L C -1.880 174.764 176.870 -0.376 0.000 1.010 77 L CA -1.647 53.035 54.840 -0.264 0.000 0.826 77 L CB 1.222 43.195 42.059 -0.144 0.000 1.405 77 L HN 0.386 nan 8.230 nan 0.000 0.410 78 Y N 0.495 120.790 120.300 -0.008 0.000 2.313 78 Y HA 0.684 5.248 4.550 0.023 0.000 0.332 78 Y C 0.656 176.608 175.900 0.087 0.000 1.071 78 Y CA 0.323 58.457 58.100 0.057 0.000 1.169 78 Y CB 1.915 40.430 38.460 0.093 0.000 1.192 78 Y HN 0.812 nan 8.280 nan 0.000 0.487 79 S N 4.189 120.083 115.700 0.322 0.000 2.536 79 S HA 0.398 4.882 4.470 0.023 0.000 0.287 79 S C -2.146 172.731 174.600 0.462 0.000 1.101 79 S CA -1.933 56.455 58.200 0.313 0.000 0.950 79 S CB 1.500 64.856 63.200 0.259 0.000 1.056 79 S HN 0.414 nan 8.310 nan 0.000 0.481 80 P HA 0.142 nan 4.420 nan 0.000 0.233 80 P C -0.143 177.296 177.300 0.231 0.000 1.167 80 P CA 0.426 63.723 63.100 0.329 0.000 0.770 80 P CB -0.000 31.804 31.700 0.174 0.000 0.837 81 I N 0.816 121.435 120.570 0.082 0.000 2.404 81 I HA 0.235 4.419 4.170 0.023 0.000 0.293 81 I C 0.168 175.939 176.117 -0.577 0.000 0.992 81 I CA -1.458 59.697 61.300 -0.242 0.000 1.149 81 I CB 1.322 39.248 38.000 -0.123 0.000 1.315 81 I HN -0.209 nan 8.210 nan 0.000 0.446 82 D N 9.322 128.990 120.400 -1.219 0.000 2.338 82 D HA 0.172 4.826 4.640 0.023 0.000 0.255 82 D C -1.485 174.490 176.300 -0.542 0.000 1.237 82 D CA -1.919 51.231 54.000 -1.417 0.000 0.883 82 D CB 1.407 41.226 40.800 -1.635 0.000 1.087 82 D HN 0.231 nan 8.370 nan 0.000 0.485 83 P HA -0.169 nan 4.420 nan 0.000 0.225 83 P C 1.155 178.385 177.300 -0.116 0.000 1.148 83 P CA 0.698 63.722 63.100 -0.126 0.000 0.779 83 P CB 0.496 32.178 31.700 -0.030 0.000 0.780 84 Q N 0.901 120.622 119.800 -0.133 0.000 2.167 84 Q HA -0.098 4.256 4.340 0.023 0.000 0.202 84 Q C 1.764 177.701 176.000 -0.105 0.000 0.970 84 Q CA 2.363 58.115 55.803 -0.085 0.000 0.855 84 Q CB -0.882 27.828 28.738 -0.047 0.000 0.911 84 Q HN 0.342 nan 8.270 nan 0.000 0.438 85 T N -4.602 109.850 114.554 -0.170 0.000 2.975 85 T HA 0.185 4.549 4.350 0.023 0.000 0.261 85 T C 0.210 174.823 174.700 -0.145 0.000 0.984 85 T CA 0.094 62.106 62.100 -0.145 0.000 0.911 85 T CB 0.070 68.842 68.868 -0.161 0.000 1.127 85 T HN 0.224 nan 8.240 nan 0.000 0.514 86 N N 2.084 120.682 118.700 -0.171 0.000 2.716 86 N HA -0.140 4.614 4.740 0.023 0.000 0.250 86 N C -0.643 174.780 175.510 -0.145 0.000 1.033 86 N CA 1.053 54.016 53.050 -0.146 0.000 0.727 86 N CB -0.881 37.551 38.487 -0.091 0.000 0.950 86 N HN 0.698 nan 8.380 nan 0.000 0.541 87 K N -0.597 119.681 120.400 -0.203 0.000 2.395 87 K HA 0.563 4.897 4.320 0.023 0.000 0.245 87 K C -2.615 173.838 176.600 -0.245 0.000 1.017 87 K CA -1.834 54.350 56.287 -0.172 0.000 0.852 87 K CB 1.740 34.154 32.500 -0.143 0.000 1.311 87 K HN -0.208 nan 8.250 nan 0.000 0.452 88 P HA 0.026 nan 4.420 nan 0.000 0.272 88 P C -0.869 176.343 177.300 -0.146 0.000 1.230 88 P CA -0.216 62.807 63.100 -0.127 0.000 0.788 88 P CB 0.301 32.007 31.700 0.011 0.000 0.949 89 W N 1.519 122.830 121.300 0.017 0.000 2.123 89 W HA 0.193 4.866 4.660 0.022 0.000 0.351 89 W C -1.660 174.841 176.519 -0.030 0.000 1.292 89 W CA -1.143 56.201 57.345 -0.002 0.000 1.263 89 W CB -1.474 27.997 29.460 0.020 0.000 1.165 89 W HN 0.330 nan 8.180 nan 0.000 0.590 90 P HA 0.080 nan 4.420 nan 0.000 0.267 90 P C -0.357 176.954 177.300 0.018 0.000 1.200 90 P CA -0.078 63.056 63.100 0.057 0.000 0.772 90 P CB 0.310 32.014 31.700 0.007 0.000 0.855 91 A N 3.260 126.056 122.820 -0.041 0.000 2.507 91 A HA 0.099 4.433 4.320 0.023 0.000 0.235 91 A C 0.465 177.973 177.584 -0.127 0.000 1.070 91 A CA -0.017 51.962 52.037 -0.097 0.000 0.768 91 A CB -0.495 18.444 19.000 -0.102 0.000 1.011 91 A HN 0.643 nan 8.150 nan 0.000 0.502 92 M N 2.675 122.193 119.600 -0.136 0.000 2.184 92 M HA 0.288 4.782 4.480 0.023 0.000 0.351 92 M C -2.154 174.060 176.300 -0.143 0.000 1.395 92 M CA -1.502 53.735 55.300 -0.106 0.000 1.117 92 M CB 0.387 32.999 32.600 0.021 0.000 1.708 92 M HN 0.376 nan 8.290 nan 0.000 0.468 93 P HA 0.017 nan 4.420 nan 0.000 0.267 93 P C -0.316 176.975 177.300 -0.016 0.000 1.200 93 P CA 0.007 62.968 63.100 -0.232 0.000 0.772 93 P CB 0.535 31.930 31.700 -0.508 0.000 0.855 94 Q N 1.000 120.799 119.800 -0.001 0.000 2.124 94 Q HA -0.161 4.192 4.340 0.023 0.000 0.202 94 Q C 1.971 178.048 176.000 0.128 0.000 0.977 94 Q CA 2.075 57.911 55.803 0.054 0.000 0.850 94 Q CB -0.337 28.411 28.738 0.018 0.000 0.901 94 Q HN 0.633 nan 8.270 nan 0.000 0.429 95 S N -0.090 115.697 115.700 0.145 0.000 2.399 95 S HA -0.139 4.345 4.470 0.023 0.000 0.231 95 S C 1.673 176.452 174.600 0.299 0.000 1.022 95 S CA 0.733 59.047 58.200 0.190 0.000 0.983 95 S CB -0.419 62.895 63.200 0.190 0.000 0.803 95 S HN 0.183 nan 8.310 nan 0.000 0.480 96 F N 2.292 122.300 119.950 0.097 0.000 2.051 96 F HA -0.000 4.541 4.527 0.023 0.000 0.296 96 F C 2.823 178.576 175.800 -0.079 0.000 1.122 96 F CA 1.171 59.286 58.000 0.191 0.000 1.201 96 F CB -1.358 37.862 39.000 0.367 0.000 0.978 96 F HN 0.359 nan 8.300 nan 0.000 0.472 97 H N 0.401 119.530 119.070 0.099 0.000 2.319 97 H HA -0.160 4.410 4.556 0.023 0.000 0.299 97 H C 1.994 177.230 175.328 -0.153 0.000 1.092 97 H CA 1.786 57.770 56.048 -0.108 0.000 1.302 97 H CB -0.179 29.554 29.762 -0.048 0.000 1.373 97 H HN 0.183 nan 8.280 nan 0.000 0.497 98 N N 0.835 119.528 118.700 -0.012 0.000 2.058 98 N HA -0.149 4.605 4.740 0.023 0.000 0.191 98 N C 2.321 177.777 175.510 -0.091 0.000 1.037 98 N CA 1.056 54.078 53.050 -0.048 0.000 0.848 98 N CB -0.493 38.011 38.487 0.028 0.000 1.021 98 N HN 0.302 nan 8.380 nan 0.000 0.422 99 L N 1.054 122.236 121.223 -0.069 0.000 2.042 99 L HA -0.145 4.209 4.340 0.023 0.000 0.210 99 L C 2.793 179.594 176.870 -0.114 0.000 1.076 99 L CA 1.542 56.362 54.840 -0.033 0.000 0.749 99 L CB -0.758 41.290 42.059 -0.019 0.000 0.893 99 L HN 0.245 nan 8.230 nan 0.000 0.432 100 C N -0.461 118.595 119.300 -0.408 0.000 2.432 100 C HA -0.177 4.297 4.460 0.023 0.000 0.277 100 C C 2.754 177.551 174.990 -0.322 0.000 1.249 100 C CA 1.364 60.023 59.018 -0.599 0.000 1.725 100 C CB -0.885 26.036 27.740 -1.365 0.000 2.028 100 C HN 0.666 nan 8.230 nan 0.000 0.477 101 Q N -0.214 119.377 119.800 -0.348 0.000 2.119 101 Q HA -0.147 4.207 4.340 0.023 0.000 0.201 101 Q C 2.488 178.434 176.000 -0.090 0.000 0.972 101 Q CA 1.291 56.957 55.803 -0.228 0.000 0.847 101 Q CB -0.329 28.213 28.738 -0.327 0.000 0.903 101 Q HN 0.690 nan 8.270 nan 0.000 0.433 102 R N 0.257 120.735 120.500 -0.036 0.000 2.091 102 R HA -0.154 4.200 4.340 0.023 0.000 0.238 102 R C 2.269 178.590 176.300 0.036 0.000 1.136 102 R CA 1.360 57.520 56.100 0.100 0.000 0.959 102 R CB -0.311 30.135 30.300 0.244 0.000 0.856 102 R HN 0.205 nan 8.270 nan 0.000 0.437 103 A N 0.871 123.619 122.820 -0.121 0.000 1.873 103 A HA -0.068 4.266 4.320 0.023 0.000 0.215 103 A C 2.346 179.741 177.584 -0.315 0.000 1.186 103 A CA 1.522 53.234 52.037 -0.542 0.000 0.616 103 A CB -0.677 18.043 19.000 -0.467 0.000 0.823 103 A HN 0.405 nan 8.150 nan 0.000 0.442 104 A N -0.933 121.802 122.820 -0.142 0.000 1.940 104 A HA -0.117 4.217 4.320 0.023 0.000 0.219 104 A C 2.295 179.887 177.584 0.014 0.000 1.176 104 A CA 2.416 54.432 52.037 -0.035 0.000 0.631 104 A CB -1.228 17.837 19.000 0.108 0.000 0.814 104 A HN 0.441 nan 8.150 nan 0.000 0.446 105 T N 0.056 114.598 114.554 -0.021 0.000 2.770 105 T HA 0.055 4.419 4.350 0.023 0.000 0.263 105 T C 2.232 176.902 174.700 -0.051 0.000 1.039 105 T CA 1.423 63.513 62.100 -0.017 0.000 1.142 105 T CB -0.432 68.435 68.868 -0.001 0.000 0.868 105 T HN 0.592 nan 8.240 nan 0.000 0.435 106 A N 1.213 123.978 122.820 -0.092 0.000 2.019 106 A HA 0.217 4.551 4.320 0.023 0.000 0.219 106 A C 2.336 179.840 177.584 -0.134 0.000 1.164 106 A CA 1.572 53.543 52.037 -0.109 0.000 0.644 106 A CB -0.681 18.209 19.000 -0.184 0.000 0.805 106 A HN 0.497 nan 8.150 nan 0.000 0.449 107 A N -1.863 120.874 122.820 -0.138 0.000 2.251 107 A HA 0.433 4.767 4.320 0.023 0.000 0.209 107 A C 1.637 179.156 177.584 -0.108 0.000 1.187 107 A CA 1.068 53.057 52.037 -0.079 0.000 0.823 107 A CB -0.810 18.178 19.000 -0.019 0.000 0.846 107 A HN 1.852 nan 8.150 nan 0.000 0.486 108 G N -1.951 106.756 108.800 -0.155 0.000 2.137 108 G HA2 -0.271 3.703 3.960 0.023 0.000 0.237 108 G HA3 -0.271 3.703 3.960 0.023 0.000 0.237 108 G C -0.214 174.390 174.900 -0.494 0.000 1.002 108 G CA 0.298 45.222 45.100 -0.294 0.000 0.702 108 G HN 0.501 nan 8.290 nan 0.000 0.515 109 Y N -0.494 119.745 120.300 -0.103 0.000 2.915 109 Y HA 0.409 4.974 4.550 0.023 0.000 0.350 109 Y C -1.239 174.635 175.900 -0.043 0.000 1.061 109 Y CA -2.043 55.999 58.100 -0.096 0.000 1.179 109 Y CB 1.468 39.822 38.460 -0.177 0.000 1.180 109 Y HN 0.062 nan 8.280 nan 0.000 0.605 110 P HA -0.155 nan 4.420 nan 0.000 0.217 110 P C 0.810 178.146 177.300 0.060 0.000 1.150 110 P CA 1.530 64.650 63.100 0.034 0.000 0.832 110 P CB 0.492 32.192 31.700 0.001 0.000 0.787 111 D N -1.680 118.773 120.400 0.089 0.000 2.670 111 D HA 0.074 4.728 4.640 0.023 0.000 0.255 111 D C -0.531 175.851 176.300 0.136 0.000 1.286 111 D CA -0.772 53.277 54.000 0.082 0.000 0.830 111 D CB -0.397 40.437 40.800 0.057 0.000 1.065 111 D HN -0.085 nan 8.370 nan 0.000 0.486 112 F N 2.183 122.116 119.950 -0.028 0.000 2.557 112 F HA 0.104 4.645 4.527 0.023 0.000 0.384 112 F C 0.155 175.913 175.800 -0.070 0.000 1.057 112 F CA 0.185 58.148 58.000 -0.062 0.000 1.169 112 F CB 0.285 39.220 39.000 -0.108 0.000 1.070 112 F HN -0.082 nan 8.300 nan 0.000 0.554 113 Q N 8.595 128.240 119.800 -0.258 0.000 2.571 113 Q HA 0.295 4.649 4.340 0.023 0.000 0.243 113 Q C -2.363 173.336 176.000 -0.501 0.000 1.055 113 Q CA -2.094 53.513 55.803 -0.327 0.000 0.815 113 Q CB 1.189 29.877 28.738 -0.084 0.000 1.151 113 Q HN 0.425 nan 8.270 nan 0.000 0.519 114 P HA 0.015 nan 4.420 nan 0.000 0.271 114 P C -0.508 176.707 177.300 -0.142 0.000 1.218 114 P CA -0.017 62.741 63.100 -0.570 0.000 0.780 114 P CB 0.974 32.345 31.700 -0.548 0.000 0.901 115 D N 0.212 120.588 120.400 -0.039 0.000 2.535 115 D HA 0.425 5.079 4.640 0.023 0.000 0.229 115 D C -0.319 176.014 176.300 0.054 0.000 1.238 115 D CA -0.600 53.432 54.000 0.053 0.000 0.824 115 D CB 0.194 41.040 40.800 0.078 0.000 1.045 115 D HN 0.379 nan 8.370 nan 0.000 0.500 116 A N -0.301 122.546 122.820 0.044 0.000 2.491 116 A HA 0.566 4.900 4.320 0.023 0.000 0.293 116 A C -1.515 176.094 177.584 0.042 0.000 1.047 116 A CA -0.835 51.218 52.037 0.027 0.000 0.735 116 A CB 1.159 20.141 19.000 -0.030 0.000 1.281 116 A HN 0.300 nan 8.150 nan 0.000 0.398 117 C N 4.142 123.420 119.300 -0.036 0.000 2.383 117 C HA 0.709 5.183 4.460 0.023 0.000 0.330 117 C C -0.894 173.982 174.990 -0.191 0.000 1.168 117 C CA -0.599 58.298 59.018 -0.202 0.000 1.374 117 C CB -0.092 27.515 27.740 -0.222 0.000 2.014 117 C HN 1.074 nan 8.230 nan 0.000 0.439 118 L N 7.792 128.900 121.223 -0.191 0.000 2.276 118 L HA 0.641 4.995 4.340 0.023 0.000 0.286 118 L C -0.377 176.426 176.870 -0.112 0.000 1.061 118 L CA 0.134 54.893 54.840 -0.135 0.000 0.807 118 L CB 0.698 42.690 42.059 -0.112 0.000 1.177 118 L HN 0.620 nan 8.230 nan 0.000 0.429 119 I N 5.662 126.221 120.570 -0.017 0.000 2.321 119 I HA 0.338 4.522 4.170 0.023 0.000 0.291 119 I C -0.297 175.983 176.117 0.272 0.000 0.998 119 I CA -0.479 60.902 61.300 0.135 0.000 1.227 119 I CB 0.794 38.917 38.000 0.204 0.000 1.368 119 I HN 0.585 nan 8.210 nan 0.000 0.466 120 N N 6.498 125.332 118.700 0.223 0.000 2.405 120 N HA 0.424 5.178 4.740 0.023 0.000 0.299 120 N C -0.759 174.804 175.510 0.089 0.000 1.075 120 N CA -0.584 52.526 53.050 0.100 0.000 0.884 120 N CB 2.543 41.034 38.487 0.006 0.000 1.194 120 N HN 0.520 nan 8.380 nan 0.000 0.491 121 R N 2.368 122.747 120.500 -0.201 0.000 2.409 121 R HA 0.290 4.644 4.340 0.023 0.000 0.313 121 R C -1.338 174.688 176.300 -0.457 0.000 0.953 121 R CA -0.511 55.333 56.100 -0.427 0.000 0.849 121 R CB 0.544 30.340 30.300 -0.840 0.000 1.171 121 R HN 0.466 nan 8.270 nan 0.000 0.458 122 Y N 2.631 122.765 120.300 -0.277 0.000 2.353 122 Y HA 0.443 5.007 4.550 0.022 0.000 0.340 122 Y C 0.649 176.425 175.900 -0.207 0.000 0.972 122 Y CA -0.372 57.620 58.100 -0.180 0.000 1.157 122 Y CB 1.765 40.155 38.460 -0.117 0.000 1.157 122 Y HN 0.639 nan 8.280 nan 0.000 0.495 123 A N 5.284 128.077 122.820 -0.046 0.000 2.257 123 A HA 0.673 5.007 4.320 0.023 0.000 0.289 123 A C -2.568 175.024 177.584 0.013 0.000 1.095 123 A CA -2.028 49.983 52.037 -0.043 0.000 0.836 123 A CB 0.044 19.012 19.000 -0.053 0.000 1.111 123 A HN 0.487 nan 8.150 nan 0.000 0.497 124 P HA 0.217 nan 4.420 nan 0.000 0.264 124 P C 1.039 178.358 177.300 0.031 0.000 1.183 124 P CA 2.064 65.177 63.100 0.022 0.000 0.763 124 P CB 0.506 32.217 31.700 0.019 0.000 0.807 125 G N 1.650 110.472 108.800 0.038 0.000 2.363 125 G HA2 -0.272 3.702 3.960 0.023 0.000 0.238 125 G HA3 -0.272 3.702 3.960 0.023 0.000 0.238 125 G C 0.540 175.477 174.900 0.062 0.000 1.062 125 G CA 0.115 45.240 45.100 0.041 0.000 0.629 125 G HN 0.871 nan 8.290 nan 0.000 0.514 126 A N 0.674 123.543 122.820 0.082 0.000 2.483 126 A HA 0.583 4.917 4.320 0.023 0.000 0.238 126 A C 0.566 178.279 177.584 0.215 0.000 1.070 126 A CA 1.605 53.711 52.037 0.114 0.000 0.770 126 A CB 0.161 19.209 19.000 0.079 0.000 1.008 126 A HN 1.632 nan 8.150 nan 0.000 0.497 127 K N -0.171 120.346 120.400 0.195 0.000 2.533 127 K HA 0.802 5.136 4.320 0.023 0.000 0.284 127 K C -1.913 174.818 176.600 0.220 0.000 1.025 127 K CA -0.915 55.503 56.287 0.219 0.000 0.900 127 K CB 1.276 33.840 32.500 0.106 0.000 1.519 127 K HN 0.508 nan 8.250 nan 0.000 0.432 128 L N 1.274 122.629 121.223 0.220 0.000 2.482 128 L HA 0.382 4.736 4.340 0.023 0.000 0.269 128 L C -1.141 175.804 176.870 0.125 0.000 0.967 128 L CA -0.002 54.928 54.840 0.150 0.000 0.851 128 L CB 2.171 44.362 42.059 0.221 0.000 1.242 128 L HN 0.834 nan 8.230 nan 0.000 0.404 129 S N 4.308 120.047 115.700 0.065 0.000 2.573 129 S HA 0.315 4.799 4.470 0.023 0.000 0.277 129 S C 0.266 174.943 174.600 0.130 0.000 1.346 129 S CA -0.551 57.682 58.200 0.055 0.000 1.034 129 S CB 0.373 63.578 63.200 0.009 0.000 0.879 129 S HN 0.587 nan 8.310 nan 0.000 0.528 130 L N 4.404 125.654 121.223 0.044 0.000 2.615 130 L HA 0.007 4.361 4.340 0.023 0.000 0.284 130 L C 0.672 177.641 176.870 0.166 0.000 1.237 130 L CA 0.865 55.715 54.840 0.017 0.000 0.905 130 L CB -0.432 41.586 42.059 -0.068 0.000 1.149 130 L HN 0.863 nan 8.230 nan 0.000 0.499 131 H N 2.350 121.421 119.070 0.002 0.000 2.987 131 H HA 0.332 4.901 4.556 0.021 0.000 0.316 131 H C -1.754 173.308 175.328 -0.443 0.000 1.380 131 H CA -1.082 54.905 56.048 -0.101 0.000 1.160 131 H CB 1.210 30.868 29.762 -0.174 0.000 1.865 131 H HN 0.521 nan 8.280 nan 0.000 0.521 132 Q N 0.575 120.117 119.800 -0.430 0.000 2.266 132 Q HA 0.267 4.621 4.340 0.023 0.000 0.261 132 Q C -1.107 174.934 176.000 0.068 0.000 0.985 132 Q CA -1.004 54.583 55.803 -0.360 0.000 0.873 132 Q CB 1.699 30.173 28.738 -0.441 0.000 1.306 132 Q HN 0.421 nan 8.270 nan 0.000 0.447 133 D N 2.272 122.823 120.400 0.252 0.000 2.453 133 D HA 0.059 4.713 4.640 0.023 0.000 0.223 133 D C 0.278 176.687 176.300 0.182 0.000 1.183 133 D CA 0.163 54.325 54.000 0.270 0.000 0.933 133 D CB 0.363 41.347 40.800 0.306 0.000 1.038 133 D HN 0.441 nan 8.370 nan 0.000 0.513 134 K N 0.254 120.756 120.400 0.170 0.000 2.483 134 K HA 0.369 4.703 4.320 0.023 0.000 0.206 134 K C 0.905 177.620 176.600 0.193 0.000 1.086 134 K CA -0.414 55.960 56.287 0.145 0.000 1.052 134 K CB 0.735 33.291 32.500 0.093 0.000 0.904 134 K HN 0.084 nan 8.250 nan 0.000 0.557 135 A N 1.121 124.111 122.820 0.282 0.000 2.235 135 A HA 0.071 4.405 4.320 0.023 0.000 0.208 135 A C -0.319 177.493 177.584 0.379 0.000 1.172 135 A CA 0.316 52.564 52.037 0.353 0.000 0.786 135 A CB -0.232 19.033 19.000 0.442 0.000 0.804 135 A HN 0.358 nan 8.150 nan 0.000 0.479 136 E N 0.278 120.637 120.200 0.265 0.000 2.174 136 E HA 0.315 4.679 4.350 0.023 0.000 0.282 136 E C -1.686 174.966 176.600 0.087 0.000 0.992 136 E CA -2.052 54.428 56.400 0.134 0.000 0.803 136 E CB 1.226 30.960 29.700 0.056 0.000 1.090 136 E HN 0.116 nan 8.360 nan 0.000 0.396 137 P HA -0.074 nan 4.420 nan 0.000 0.222 137 P C -0.246 177.075 177.300 0.034 0.000 1.153 137 P CA 0.773 63.904 63.100 0.051 0.000 0.798 137 P CB 0.424 32.150 31.700 0.043 0.000 0.796 138 D N 0.156 120.568 120.400 0.021 0.000 2.485 138 D HA 0.169 4.823 4.640 0.023 0.000 0.229 138 D C 1.042 177.346 176.300 0.007 0.000 1.101 138 D CA -0.400 53.610 54.000 0.016 0.000 0.906 138 D CB 0.135 40.944 40.800 0.015 0.000 1.019 138 D HN -0.091 nan 8.370 nan 0.000 0.516 139 L N 2.764 123.993 121.223 0.010 0.000 2.622 139 L HA 0.069 4.423 4.340 0.023 0.000 0.233 139 L C 2.183 179.040 176.870 -0.022 0.000 1.156 139 L CA 0.289 55.127 54.840 -0.003 0.000 0.866 139 L CB -0.002 42.067 42.059 0.016 0.000 0.980 139 L HN 0.193 nan 8.230 nan 0.000 0.448 140 R N 0.572 121.067 120.500 -0.008 0.000 2.148 140 R HA 0.060 4.414 4.340 0.023 0.000 0.223 140 R C 1.057 177.330 176.300 -0.045 0.000 1.088 140 R CA 0.585 56.684 56.100 -0.002 0.000 0.985 140 R CB -0.149 30.165 30.300 0.023 0.000 0.880 140 R HN 0.248 nan 8.270 nan 0.000 0.451 141 A N 2.942 125.717 122.820 -0.075 0.000 2.363 141 A HA 0.302 4.636 4.320 0.023 0.000 0.270 141 A C -2.090 175.214 177.584 -0.468 0.000 1.121 141 A CA -1.534 50.405 52.037 -0.164 0.000 0.800 141 A CB 0.155 19.179 19.000 0.039 0.000 1.052 141 A HN -0.022 nan 8.150 nan 0.000 0.493 142 P HA 0.311 nan 4.420 nan 0.000 0.275 142 P C -0.678 175.950 177.300 -1.120 0.000 1.266 142 P CA -0.242 62.146 63.100 -1.187 0.000 0.793 142 P CB 0.677 31.299 31.700 -1.796 0.000 1.074 143 I N 0.469 120.373 120.570 -1.110 0.000 2.377 143 I HA 0.259 4.443 4.170 0.023 0.000 0.293 143 I C 0.041 175.596 176.117 -0.936 0.000 0.987 143 I CA -0.815 59.847 61.300 -1.064 0.000 1.185 143 I CB 1.398 38.419 38.000 -1.630 0.000 1.341 143 I HN 0.028 nan 8.210 nan 0.000 0.455 144 V N 5.001 124.611 119.914 -0.507 0.000 2.409 144 V HA 0.400 4.534 4.120 0.023 0.000 0.291 144 V C 0.104 176.142 176.094 -0.094 0.000 1.020 144 V CA -0.425 61.723 62.300 -0.253 0.000 0.848 144 V CB 1.770 33.562 31.823 -0.052 0.000 0.990 144 V HN 0.818 nan 8.190 nan 0.000 0.430 145 S N 4.305 119.931 115.700 -0.124 0.000 2.774 145 S HA 0.617 5.101 4.470 0.023 0.000 0.297 145 S C -0.783 173.767 174.600 -0.082 0.000 1.143 145 S CA -0.406 57.746 58.200 -0.080 0.000 1.090 145 S CB 1.092 64.282 63.200 -0.016 0.000 1.019 145 S HN 0.458 nan 8.310 nan 0.000 0.482 146 V N 4.308 124.190 119.914 -0.052 0.000 2.439 146 V HA 0.510 4.644 4.120 0.023 0.000 0.282 146 V C 0.386 176.430 176.094 -0.083 0.000 1.039 146 V CA -0.532 61.730 62.300 -0.063 0.000 0.913 146 V CB 1.672 33.478 31.823 -0.029 0.000 0.983 146 V HN 0.812 nan 8.190 nan 0.000 0.460 147 S N 5.508 121.144 115.700 -0.106 0.000 2.462 147 S HA 0.789 5.273 4.470 0.023 0.000 0.294 147 S C -0.587 173.959 174.600 -0.090 0.000 1.144 147 S CA -0.448 57.695 58.200 -0.096 0.000 1.088 147 S CB 0.655 63.781 63.200 -0.123 0.000 1.009 147 S HN 0.526 nan 8.310 nan 0.000 0.484 148 L N 2.715 123.926 121.223 -0.020 0.000 2.470 148 L HA 0.703 5.057 4.340 0.023 0.000 0.268 148 L C 0.572 177.484 176.870 0.069 0.000 0.964 148 L CA -0.427 54.442 54.840 0.048 0.000 0.839 148 L CB 1.666 43.772 42.059 0.078 0.000 1.276 148 L HN 0.929 nan 8.230 nan 0.000 0.403 149 G N 2.480 111.270 108.800 -0.016 0.000 2.578 149 G HA2 -0.179 3.795 3.960 0.023 0.000 0.232 149 G HA3 -0.179 3.795 3.960 0.023 0.000 0.232 149 G C -0.478 174.273 174.900 -0.248 0.000 1.176 149 G CA -0.753 44.121 45.100 -0.376 0.000 0.968 149 G HN 0.437 nan 8.290 nan 0.000 0.583 150 L N 3.470 124.617 121.223 -0.127 0.000 2.485 150 L HA 0.288 4.642 4.340 0.023 0.000 0.275 150 L C -1.239 175.607 176.870 -0.041 0.000 1.207 150 L CA -1.100 53.710 54.840 -0.049 0.000 0.855 150 L CB 0.299 42.332 42.059 -0.044 0.000 1.114 150 L HN 0.468 nan 8.230 nan 0.000 0.485 151 P HA 0.261 nan 4.420 nan 0.000 0.274 151 P C -1.124 176.153 177.300 -0.038 0.000 1.231 151 P CA -0.318 62.779 63.100 -0.004 0.000 0.790 151 P CB 1.428 33.148 31.700 0.032 0.000 0.951 152 A N 2.523 125.312 122.820 -0.052 0.000 2.527 152 A HA 0.694 5.028 4.320 0.023 0.000 0.293 152 A C -0.762 176.815 177.584 -0.012 0.000 1.117 152 A CA -0.860 51.135 52.037 -0.070 0.000 0.723 152 A CB 1.004 19.898 19.000 -0.178 0.000 1.313 152 A HN 0.427 nan 8.150 nan 0.000 0.411 153 I N 1.347 121.920 120.570 0.005 0.000 2.304 153 I HA 0.286 4.470 4.170 0.023 0.000 0.291 153 I C -0.850 175.326 176.117 0.098 0.000 1.018 153 I CA -0.089 61.239 61.300 0.046 0.000 1.260 153 I CB 0.850 38.865 38.000 0.024 0.000 1.390 153 I HN 0.571 nan 8.210 nan 0.000 0.475 154 F N 7.509 127.434 119.950 -0.041 0.000 2.410 154 F HA 0.349 4.890 4.527 0.024 0.000 0.349 154 F C 0.193 175.997 175.800 0.006 0.000 1.117 154 F CA -0.486 57.500 58.000 -0.024 0.000 1.104 154 F CB 0.737 39.710 39.000 -0.046 0.000 1.122 154 F HN 0.452 nan 8.300 nan 0.000 0.483 155 Q N 5.381 124.927 119.800 -0.423 0.000 2.235 155 Q HA 0.438 4.792 4.340 0.023 0.000 0.256 155 Q C -1.963 173.698 176.000 -0.565 0.000 0.951 155 Q CA -0.725 54.859 55.803 -0.365 0.000 0.890 155 Q CB 2.668 31.283 28.738 -0.206 0.000 1.279 155 Q HN 0.700 nan 8.270 nan 0.000 0.444 156 F N 0.905 120.570 119.950 -0.475 0.000 2.612 156 F HA 0.525 5.068 4.527 0.027 0.000 0.332 156 F C 0.038 175.716 175.800 -0.204 0.000 1.167 156 F CA -0.418 57.335 58.000 -0.412 0.000 0.970 156 F CB 1.633 40.442 39.000 -0.318 0.000 1.234 156 F HN 0.811 nan 8.300 nan 0.000 0.453 157 G N 2.246 110.715 108.800 -0.551 0.000 2.580 157 G HA2 0.486 4.460 3.960 0.023 0.000 0.225 157 G HA3 0.486 4.460 3.960 0.023 0.000 0.225 157 G C 0.063 174.523 174.900 -0.733 0.000 1.521 157 G CA -0.224 44.583 45.100 -0.489 0.000 1.068 157 G HN 1.634 nan 8.290 nan 0.000 0.564 158 G N -1.941 106.149 108.800 -1.183 0.000 2.949 158 G HA2 -0.037 3.937 3.960 0.023 0.000 0.658 158 G HA3 -0.037 3.937 3.960 0.023 0.000 0.658 158 G C 0.301 174.792 174.900 -0.680 0.000 1.194 158 G CA -0.024 44.629 45.100 -0.746 0.000 1.204 158 G HN 0.630 nan 8.290 nan 0.000 0.524 159 L N -0.251 120.608 121.223 -0.608 0.000 2.270 159 L HA 0.184 4.538 4.340 0.023 0.000 0.210 159 L C 1.474 178.396 176.870 0.086 0.000 1.104 159 L CA 1.121 55.870 54.840 -0.153 0.000 0.804 159 L CB -0.071 41.950 42.059 -0.063 0.000 0.937 159 L HN 0.460 nan 8.230 nan 0.000 0.450 160 K N -1.258 119.123 120.400 -0.031 0.000 2.095 160 K HA 0.147 4.481 4.320 0.023 0.000 0.252 160 K C 0.652 177.053 176.600 -0.333 0.000 0.977 160 K CA -0.433 55.823 56.287 -0.052 0.000 0.900 160 K CB 1.099 33.536 32.500 -0.105 0.000 1.060 160 K HN -0.281 nan 8.250 nan 0.000 0.449 161 R N 1.432 121.572 120.500 -0.599 0.000 2.152 161 R HA -0.099 4.254 4.340 0.023 0.000 0.232 161 R C 0.356 176.327 176.300 -0.550 0.000 1.117 161 R CA 1.859 57.359 56.100 -1.001 0.000 0.981 161 R CB -0.198 29.698 30.300 -0.672 0.000 0.870 161 R HN 0.752 nan 8.270 nan 0.000 0.451 162 N N -0.100 118.395 118.700 -0.341 0.000 2.351 162 N HA 0.042 4.795 4.740 0.023 0.000 0.254 162 N C -1.496 173.900 175.510 -0.189 0.000 1.241 162 N CA -0.408 52.500 53.050 -0.236 0.000 0.883 162 N CB -0.037 38.345 38.487 -0.176 0.000 1.202 162 N HN 0.119 nan 8.380 nan 0.000 0.512 163 D N -0.436 119.837 120.400 -0.211 0.000 2.217 163 D HA 0.407 5.061 4.640 0.023 0.000 0.248 163 D C -2.424 173.768 176.300 -0.180 0.000 1.008 163 D CA -1.799 52.094 54.000 -0.178 0.000 0.914 163 D CB 0.119 40.809 40.800 -0.184 0.000 1.182 163 D HN -0.062 nan 8.370 nan 0.000 0.451 164 P HA -0.043 nan 4.420 nan 0.000 0.259 164 P C -0.512 176.711 177.300 -0.127 0.000 1.155 164 P CA 0.398 63.431 63.100 -0.111 0.000 0.759 164 P CB 0.281 31.935 31.700 -0.077 0.000 0.753 165 L N 3.628 124.783 121.223 -0.114 0.000 2.289 165 L HA 0.323 4.677 4.340 0.023 0.000 0.285 165 L C 1.104 177.942 176.870 -0.054 0.000 1.049 165 L CA -0.671 54.102 54.840 -0.111 0.000 0.804 165 L CB 0.857 42.839 42.059 -0.129 0.000 1.195 165 L HN 0.200 nan 8.230 nan 0.000 0.428 166 K N 3.353 123.747 120.400 -0.010 0.000 2.218 166 K HA 0.424 4.757 4.320 0.023 0.000 0.276 166 K C -0.488 176.114 176.600 0.004 0.000 1.022 166 K CA -0.519 55.784 56.287 0.026 0.000 0.946 166 K CB 1.064 33.620 32.500 0.092 0.000 1.000 166 K HN 0.467 nan 8.250 nan 0.000 0.468 167 R N 3.102 123.608 120.500 0.009 0.000 2.320 167 R HA 0.332 4.685 4.340 0.023 0.000 0.319 167 R C -0.944 175.381 176.300 0.040 0.000 0.969 167 R CA -0.473 55.631 56.100 0.008 0.000 0.857 167 R CB 0.624 30.922 30.300 -0.004 0.000 1.160 167 R HN 0.346 nan 8.270 nan 0.000 0.491 168 L N 3.560 124.828 121.223 0.076 0.000 2.329 168 L HA 0.450 4.804 4.340 0.023 0.000 0.279 168 L C -0.589 176.333 176.870 0.088 0.000 1.014 168 L CA -1.080 53.814 54.840 0.091 0.000 0.814 168 L CB 1.540 43.671 42.059 0.121 0.000 1.257 168 L HN 0.318 nan 8.230 nan 0.000 0.424 169 L N 4.569 125.830 121.223 0.062 0.000 2.295 169 L HA 0.369 4.723 4.340 0.023 0.000 0.288 169 L C -0.614 176.277 176.870 0.036 0.000 1.079 169 L CA 0.276 55.146 54.840 0.050 0.000 0.830 169 L CB 0.111 42.200 42.059 0.050 0.000 1.200 169 L HN 0.435 nan 8.230 nan 0.000 0.438 170 L N 5.479 126.711 121.223 0.015 0.000 2.276 170 L HA 0.448 4.802 4.340 0.023 0.000 0.286 170 L C 0.215 177.074 176.870 -0.018 0.000 1.061 170 L CA -0.310 54.512 54.840 -0.031 0.000 0.807 170 L CB 0.965 42.969 42.059 -0.091 0.000 1.177 170 L HN 0.607 nan 8.230 nan 0.000 0.429 171 E N 0.473 120.671 120.200 -0.004 0.000 2.281 171 E HA 0.208 4.572 4.350 0.023 0.000 0.262 171 E C -0.915 175.717 176.600 0.053 0.000 0.933 171 E CA -1.125 55.305 56.400 0.050 0.000 0.809 171 E CB 1.752 31.512 29.700 0.100 0.000 1.242 171 E HN 0.432 nan 8.360 nan 0.000 0.418 172 H N -0.072 118.996 119.070 -0.002 0.000 3.231 172 H HA -0.015 4.555 4.556 0.023 0.000 0.280 172 H C 1.006 176.385 175.328 0.085 0.000 0.901 172 H CA 2.096 58.122 56.048 -0.038 0.000 1.414 172 H CB -0.219 29.478 29.762 -0.109 0.000 1.433 172 H HN 0.741 nan 8.280 nan 0.000 0.549 173 G N 3.838 112.411 108.800 -0.378 0.000 2.279 173 G HA2 -0.267 3.707 3.960 0.023 0.000 0.223 173 G HA3 -0.267 3.707 3.960 0.023 0.000 0.223 173 G C -0.020 174.815 174.900 -0.108 0.000 1.015 173 G CA 0.008 44.976 45.100 -0.220 0.000 0.621 173 G HN 0.699 nan 8.290 nan 0.000 0.506 174 D N 0.784 121.115 120.400 -0.115 0.000 2.455 174 D HA 0.444 5.098 4.640 0.023 0.000 0.241 174 D C 0.312 176.532 176.300 -0.134 0.000 1.138 174 D CA 0.454 54.368 54.000 -0.143 0.000 0.877 174 D CB 1.710 42.419 40.800 -0.153 0.000 1.187 174 D HN 0.286 nan 8.370 nan 0.000 0.451 175 V N 3.046 122.878 119.914 -0.138 0.000 2.444 175 V HA 0.250 4.384 4.120 0.023 0.000 0.294 175 V C 0.070 176.049 176.094 -0.192 0.000 1.022 175 V CA -0.858 61.353 62.300 -0.147 0.000 0.850 175 V CB 1.971 33.717 31.823 -0.128 0.000 0.992 175 V HN 0.232 nan 8.190 nan 0.000 0.426 176 V N 5.681 125.482 119.914 -0.188 0.000 2.439 176 V HA 0.554 4.688 4.120 0.023 0.000 0.282 176 V C -0.113 175.957 176.094 -0.041 0.000 1.039 176 V CA -0.514 61.698 62.300 -0.147 0.000 0.913 176 V CB 1.759 33.427 31.823 -0.258 0.000 0.983 176 V HN 0.593 nan 8.190 nan 0.000 0.460 177 V N 4.780 124.670 119.914 -0.040 0.000 2.540 177 V HA 0.659 4.793 4.120 0.023 0.000 0.302 177 V C -0.737 175.397 176.094 0.066 0.000 1.035 177 V CA -0.571 61.657 62.300 -0.120 0.000 0.873 177 V CB 1.679 33.385 31.823 -0.195 0.000 0.992 177 V HN 1.071 nan 8.190 nan 0.000 0.428 178 W N 3.014 124.146 121.300 -0.280 0.000 3.031 178 W HA 0.975 5.647 4.660 0.021 0.000 0.337 178 W C -0.117 176.209 176.519 -0.321 0.000 1.187 178 W CA -0.374 56.855 57.345 -0.194 0.000 1.166 178 W CB 1.671 31.137 29.460 0.010 0.000 1.437 178 W HN 0.970 nan 8.180 nan 0.000 0.551 179 G N -0.150 108.631 108.800 -0.032 0.000 2.317 179 G HA2 0.530 4.504 3.960 0.023 0.000 0.293 179 G HA3 0.530 4.504 3.960 0.023 0.000 0.293 179 G C 0.209 175.142 174.900 0.055 0.000 1.287 179 G CA 0.098 45.102 45.100 -0.160 0.000 0.850 179 G HN 2.087 nan 8.290 nan 0.000 0.515 180 G N -0.205 108.638 108.800 0.072 0.000 2.651 180 G HA2 -0.292 3.682 3.960 0.023 0.000 0.315 180 G HA3 -0.292 3.682 3.960 0.023 0.000 0.315 180 G C 1.174 176.073 174.900 -0.003 0.000 1.258 180 G CA 1.237 46.377 45.100 0.067 0.000 1.002 180 G HN 1.106 nan 8.290 nan 0.000 0.551 181 E N 0.852 121.042 120.200 -0.018 0.000 2.187 181 E HA -0.161 4.203 4.350 0.023 0.000 0.199 181 E C 2.813 179.253 176.600 -0.266 0.000 1.004 181 E CA 1.986 58.357 56.400 -0.048 0.000 0.813 181 E CB -0.412 29.288 29.700 -0.001 0.000 0.736 181 E HN 0.741 nan 8.360 nan 0.000 0.468 182 S N 0.042 115.445 115.700 -0.494 0.000 2.577 182 S HA 0.120 4.604 4.470 0.023 0.000 0.219 182 S C 1.534 175.912 174.600 -0.370 0.000 0.962 182 S CA -0.168 57.291 58.200 -1.234 0.000 0.921 182 S CB 0.436 63.083 63.200 -0.921 0.000 0.789 182 S HN -0.036 nan 8.310 nan 0.000 0.497 183 R N 1.887 122.338 120.500 -0.082 0.000 2.117 183 R HA 0.118 4.472 4.340 0.023 0.000 0.243 183 R C 1.350 177.762 176.300 0.187 0.000 1.143 183 R CA 1.580 57.722 56.100 0.070 0.000 0.968 183 R CB -0.883 29.406 30.300 -0.019 0.000 0.863 183 R HN 0.556 nan 8.270 nan 0.000 0.444 184 L N 0.024 121.349 121.223 0.170 0.000 2.741 184 L HA 0.296 4.650 4.340 0.023 0.000 0.237 184 L C -0.126 176.863 176.870 0.198 0.000 1.178 184 L CA -0.637 54.304 54.840 0.168 0.000 0.973 184 L CB -0.008 42.116 42.059 0.108 0.000 1.255 184 L HN 0.032 nan 8.230 nan 0.000 0.498 185 F N -0.491 119.409 119.950 -0.083 0.000 2.563 185 F HA 0.010 4.551 4.527 0.023 0.000 0.363 185 F C 0.698 176.300 175.800 -0.330 0.000 1.123 185 F CA -0.753 57.065 58.000 -0.303 0.000 1.307 185 F CB 0.345 38.939 39.000 -0.677 0.000 1.115 185 F HN -0.087 nan 8.300 nan 0.000 0.592 186 Y N 2.754 122.908 120.300 -0.243 0.000 2.457 186 Y HA 0.127 4.687 4.550 0.016 0.000 0.341 186 Y C 0.736 176.370 175.900 -0.443 0.000 1.240 186 Y CA 0.191 58.083 58.100 -0.346 0.000 1.437 186 Y CB 0.372 38.633 38.460 -0.332 0.000 1.328 186 Y HN 0.431 nan 8.280 nan 0.000 0.588 187 H N -0.690 118.141 119.070 -0.399 0.000 2.950 187 H HA 0.736 5.307 4.556 0.025 0.000 0.307 187 H C -0.892 174.197 175.328 -0.399 0.000 1.403 187 H CA -0.960 54.755 56.048 -0.556 0.000 1.145 187 H CB 1.311 30.687 29.762 -0.644 0.000 1.844 187 H HN 0.842 nan 8.280 nan 0.000 0.515 188 G N -0.014 108.627 108.800 -0.265 0.000 2.349 188 G HA2 0.404 4.378 3.960 0.023 0.000 0.294 188 G HA3 0.404 4.378 3.960 0.023 0.000 0.294 188 G C -2.056 172.894 174.900 0.084 0.000 1.380 188 G CA -0.697 44.414 45.100 0.018 0.000 0.811 188 G HN 0.462 nan 8.290 nan 0.000 0.519 189 I N 1.066 121.734 120.570 0.164 0.000 2.466 189 I HA 0.313 4.497 4.170 0.023 0.000 0.289 189 I C 0.169 176.327 176.117 0.067 0.000 1.026 189 I CA -0.520 60.849 61.300 0.115 0.000 1.078 189 I CB 1.614 39.638 38.000 0.040 0.000 1.249 189 I HN 0.586 nan 8.210 nan 0.000 0.429 190 Q N 6.096 125.910 119.800 0.024 0.000 2.354 190 Q HA 0.268 4.622 4.340 0.023 0.000 0.244 190 Q C -2.200 173.815 176.000 0.024 0.000 0.969 190 Q CA -1.610 54.204 55.803 0.019 0.000 0.885 190 Q CB 0.081 28.821 28.738 0.004 0.000 1.241 190 Q HN 0.279 nan 8.270 nan 0.000 0.461 191 P HA -0.161 nan 4.420 nan 0.000 0.257 191 P C -0.763 176.553 177.300 0.027 0.000 1.153 191 P CA 0.353 63.479 63.100 0.044 0.000 0.762 191 P CB 0.177 31.896 31.700 0.032 0.000 0.743 192 L N 5.098 126.343 121.223 0.037 0.000 2.455 192 L HA 0.042 4.396 4.340 0.023 0.000 0.272 192 L C 0.745 177.623 176.870 0.014 0.000 1.174 192 L CA 0.613 55.457 54.840 0.007 0.000 0.869 192 L CB 0.051 42.123 42.059 0.021 0.000 1.130 192 L HN 0.188 nan 8.230 nan 0.000 0.474 193 K N 4.457 124.861 120.400 0.006 0.000 2.185 193 K HA 0.454 4.787 4.320 0.023 0.000 0.271 193 K C -0.132 176.480 176.600 0.020 0.000 1.013 193 K CA -0.276 56.020 56.287 0.016 0.000 0.943 193 K CB 1.032 33.542 32.500 0.017 0.000 0.998 193 K HN 0.722 nan 8.250 nan 0.000 0.468 194 A N 1.177 124.013 122.820 0.027 0.000 2.425 194 A HA 0.557 4.891 4.320 0.023 0.000 0.242 194 A C 0.618 178.232 177.584 0.050 0.000 1.077 194 A CA 0.805 52.863 52.037 0.036 0.000 0.781 194 A CB 0.133 19.155 19.000 0.036 0.000 1.020 194 A HN 0.770 nan 8.150 nan 0.000 0.494 195 G N -0.882 107.961 108.800 0.071 0.000 2.340 195 G HA2 0.483 4.457 3.960 0.023 0.000 0.299 195 G HA3 0.483 4.457 3.960 0.023 0.000 0.299 195 G C -1.537 173.469 174.900 0.177 0.000 1.291 195 G CA -0.381 44.785 45.100 0.110 0.000 0.841 195 G HN 1.305 nan 8.290 nan 0.000 0.500 196 F N 0.676 120.647 119.950 0.035 0.000 2.563 196 F HA 0.807 5.348 4.527 0.023 0.000 0.316 196 F C -0.661 175.183 175.800 0.074 0.000 1.076 196 F CA -0.738 57.285 58.000 0.038 0.000 0.921 196 F CB 2.280 41.288 39.000 0.012 0.000 1.209 196 F HN 0.652 nan 8.300 nan 0.000 0.462 197 H N 5.855 124.326 119.070 -0.999 0.000 2.806 197 H HA 0.355 4.925 4.556 0.024 0.000 0.367 197 H C -2.443 172.125 175.328 -1.266 0.000 1.136 197 H CA -2.026 53.516 56.048 -0.843 0.000 1.178 197 H CB 2.948 32.443 29.762 -0.446 0.000 1.718 197 H HN 0.322 nan 8.280 nan 0.000 0.540 198 P HA -0.070 nan 4.420 nan 0.000 0.217 198 P C 1.463 178.634 177.300 -0.214 0.000 1.150 198 P CA 1.088 63.924 63.100 -0.440 0.000 0.832 198 P CB 0.476 32.026 31.700 -0.250 0.000 0.787 199 L N -1.833 119.362 121.223 -0.047 0.000 2.249 199 L HA 0.045 4.399 4.340 0.023 0.000 0.207 199 L C 2.093 178.990 176.870 0.044 0.000 1.090 199 L CA 1.773 56.632 54.840 0.033 0.000 0.802 199 L CB -1.008 41.081 42.059 0.049 0.000 0.947 199 L HN 0.101 nan 8.230 nan 0.000 0.453 200 T N -4.175 110.397 114.554 0.029 0.000 3.010 200 T HA 0.203 4.567 4.350 0.023 0.000 0.257 200 T C 1.316 176.002 174.700 -0.023 0.000 1.020 200 T CA -0.161 61.981 62.100 0.070 0.000 0.938 200 T CB 0.708 69.629 68.868 0.089 0.000 1.049 200 T HN 0.014 nan 8.240 nan 0.000 0.522 201 I N 2.026 122.480 120.570 -0.194 0.000 4.859 201 I HA -0.330 3.854 4.170 0.023 0.000 0.039 201 I C 0.779 176.814 176.117 -0.136 0.000 0.634 201 I CA 2.475 63.657 61.300 -0.198 0.000 0.411 201 I CB -2.098 35.935 38.000 0.054 0.000 0.442 201 I HN 0.697 nan 8.210 nan 0.000 0.151 202 D N 0.900 121.282 120.400 -0.031 0.000 2.556 202 D HA 0.446 5.100 4.640 0.023 0.000 0.237 202 D C -0.001 176.266 176.300 -0.055 0.000 1.296 202 D CA -0.140 53.863 54.000 0.005 0.000 0.807 202 D CB 0.356 41.189 40.800 0.054 0.000 1.084 202 D HN 0.455 nan 8.370 nan 0.000 0.510 203 C N -0.041 119.182 119.300 -0.129 0.000 3.236 203 C HA 0.645 5.119 4.460 0.023 0.000 0.312 203 C C -0.992 173.842 174.990 -0.259 0.000 1.374 203 C CA -1.198 57.690 59.018 -0.217 0.000 1.455 203 C CB 1.980 29.505 27.740 -0.359 0.000 1.834 203 C HN 0.335 nan 8.230 nan 0.000 0.460 204 R N 0.661 121.017 120.500 -0.240 0.000 2.387 204 R HA 0.599 4.953 4.340 0.023 0.000 0.314 204 R C -1.924 174.272 176.300 -0.173 0.000 0.958 204 R CA -0.191 55.809 56.100 -0.167 0.000 0.846 204 R CB 0.712 30.942 30.300 -0.118 0.000 1.147 204 R HN 0.760 nan 8.270 nan 0.000 0.447 205 Y N 2.216 122.544 120.300 0.047 0.000 2.387 205 Y HA 0.322 4.886 4.550 0.023 0.000 0.330 205 Y C 0.492 176.435 175.900 0.072 0.000 1.133 205 Y CA -0.509 57.636 58.100 0.075 0.000 1.152 205 Y CB 1.492 39.982 38.460 0.049 0.000 1.215 205 Y HN 0.548 nan 8.280 nan 0.000 0.466 206 N N 3.167 122.034 118.700 0.278 0.000 2.249 206 N HA 0.410 5.164 4.740 0.023 0.000 0.296 206 N C -2.142 173.394 175.510 0.043 0.000 1.051 206 N CA -0.459 52.673 53.050 0.138 0.000 0.815 206 N CB 1.297 39.903 38.487 0.198 0.000 1.487 206 N HN 0.717 nan 8.380 nan 0.000 0.475 207 L N 2.579 123.743 121.223 -0.098 0.000 2.294 207 L HA 0.368 4.722 4.340 0.023 0.000 0.283 207 L C -0.128 176.532 176.870 -0.351 0.000 1.015 207 L CA -0.608 54.038 54.840 -0.322 0.000 0.831 207 L CB 1.622 43.351 42.059 -0.549 0.000 1.217 207 L HN 0.432 nan 8.230 nan 0.000 0.420 208 T N 3.124 117.472 114.554 -0.344 0.000 2.753 208 T HA 0.496 4.859 4.350 0.023 0.000 0.297 208 T C -0.337 174.167 174.700 -0.327 0.000 0.981 208 T CA -0.200 61.755 62.100 -0.242 0.000 0.956 208 T CB 0.147 68.945 68.868 -0.115 0.000 0.936 208 T HN 0.079 nan 8.240 nan 0.000 0.463 209 F N 3.083 123.006 119.950 -0.047 0.000 2.404 209 F HA 0.615 5.156 4.527 0.023 0.000 0.339 209 F C 1.152 177.027 175.800 0.124 0.000 1.105 209 F CA -0.842 57.186 58.000 0.045 0.000 1.087 209 F CB 1.139 40.193 39.000 0.091 0.000 1.143 209 F HN 0.237 nan 8.300 nan 0.000 0.491 210 R N 1.007 121.697 120.500 0.316 0.000 2.774 210 R HA 0.317 4.671 4.340 0.023 0.000 0.272 210 R C -1.311 175.127 176.300 0.230 0.000 1.000 210 R CA -1.198 55.060 56.100 0.264 0.000 0.906 210 R CB 2.209 32.540 30.300 0.051 0.000 1.227 210 R HN 0.565 nan 8.270 nan 0.000 0.468 211 Q N 1.136 121.094 119.800 0.263 0.000 2.360 211 Q HA 0.342 4.696 4.340 0.023 0.000 0.254 211 Q C -0.430 175.530 176.000 -0.065 0.000 0.975 211 Q CA -0.067 55.789 55.803 0.088 0.000 0.912 211 Q CB 1.552 30.385 28.738 0.159 0.000 1.212 211 Q HN 0.851 nan 8.270 nan 0.000 0.452 212 A N 3.609 126.305 122.820 -0.208 0.000 2.115 212 A HA 0.306 4.640 4.320 0.023 0.000 0.211 212 A C 0.852 178.277 177.584 -0.265 0.000 1.169 212 A CA 0.701 52.452 52.037 -0.477 0.000 0.787 212 A CB 0.279 18.588 19.000 -1.150 0.000 0.858 212 A HN 0.771 nan 8.150 nan 0.000 0.474 213 G N -0.263 108.459 108.800 -0.129 0.000 2.714 213 G HA2 0.510 4.484 3.960 0.023 0.000 0.197 213 G HA3 0.510 4.484 3.960 0.023 0.000 0.197 213 G C -0.617 174.266 174.900 -0.028 0.000 1.449 213 G CA -0.564 44.502 45.100 -0.057 0.000 1.065 213 G HN 0.224 nan 8.290 nan 0.000 0.575 214 K N 0.271 120.662 120.400 -0.014 0.000 2.463 214 K HA 0.340 4.674 4.320 0.023 0.000 0.255 214 K C -0.081 176.517 176.600 -0.003 0.000 0.942 214 K CA -0.528 55.757 56.287 -0.003 0.000 0.814 214 K CB 2.542 35.043 32.500 0.002 0.000 1.122 214 K HN 0.275 nan 8.250 nan 0.000 0.425 215 K N 0.000 120.403 120.400 0.005 0.000 2.780 215 K HA 0.000 4.334 4.320 0.023 0.000 0.191 215 K CA 0.000 56.291 56.287 0.006 0.000 0.838 215 K CB 0.000 32.509 32.500 0.015 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543