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 4thn_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.011 38.000 0.019 0.000 1.214 17 V N 6.092 126.037 119.914 0.052 0.000 2.370 17 V HA 0.463 4.517 4.120 -0.109 0.000 0.279 17 V C 0.551 176.678 176.094 0.055 0.000 1.029 17 V CA -0.239 62.090 62.300 0.049 0.000 0.870 17 V CB 1.204 33.064 31.823 0.063 0.000 0.984 17 V HN 0.857 nan 8.190 nan 0.000 0.451 18 E N 1.838 122.061 120.200 0.039 0.000 2.694 18 E HA -0.164 4.121 4.350 -0.109 0.000 0.272 18 E C 0.511 177.137 176.600 0.042 0.000 1.040 18 E CA 1.013 57.437 56.400 0.040 0.000 0.809 18 E CB -1.359 28.372 29.700 0.052 0.000 1.389 18 E HN 0.956 nan 8.360 nan 0.000 0.413 19 G N -0.206 108.612 108.800 0.028 0.000 2.736 19 G HA2 0.738 4.633 3.960 -0.109 0.000 0.229 19 G HA3 0.738 4.633 3.960 -0.109 0.000 0.229 19 G C 0.026 174.930 174.900 0.006 0.000 1.380 19 G CA 0.371 45.484 45.100 0.022 0.000 1.040 19 G HN 0.360 nan 8.290 nan 0.000 0.568 20 S N -1.559 114.137 115.700 -0.005 0.000 2.720 20 S HA 0.504 4.909 4.470 -0.109 0.000 0.287 20 S C -1.755 172.832 174.600 -0.023 0.000 1.168 20 S CA -0.840 57.354 58.200 -0.009 0.000 0.832 20 S CB 1.818 65.017 63.200 -0.002 0.000 1.166 20 S HN 0.316 nan 8.310 nan 0.000 0.493 21 D N 1.604 121.996 120.400 -0.013 0.000 2.383 21 D HA 0.546 5.121 4.640 -0.109 0.000 0.252 21 D C 0.220 176.526 176.300 0.010 0.000 1.166 21 D CA 0.415 54.411 54.000 -0.006 0.000 0.879 21 D CB 1.007 41.819 40.800 0.020 0.000 1.164 21 D HN 0.841 nan 8.370 nan 0.000 0.462 22 A N 3.481 126.308 122.820 0.011 0.000 2.440 22 A HA 0.193 4.448 4.320 -0.109 0.000 0.251 22 A C 0.458 178.104 177.584 0.104 0.000 1.089 22 A CA -0.469 51.579 52.037 0.017 0.000 0.779 22 A CB 0.224 19.199 19.000 -0.042 0.000 1.022 22 A HN 0.546 nan 8.150 nan 0.000 0.492 23 E N 1.737 121.928 120.200 -0.016 0.000 2.404 23 E HA 0.157 4.442 4.350 -0.109 0.000 0.261 23 E C -0.198 176.294 176.600 -0.180 0.000 1.074 23 E CA -0.551 55.803 56.400 -0.077 0.000 0.917 23 E CB 0.536 30.188 29.700 -0.082 0.000 0.965 23 E HN 0.473 nan 8.360 nan 0.000 0.433 24 I N 1.859 122.265 120.570 -0.273 0.000 2.683 24 I HA -0.048 4.057 4.170 -0.109 0.000 0.286 24 I C 1.520 177.548 176.117 -0.147 0.000 1.175 24 I CA 1.137 62.254 61.300 -0.305 0.000 1.429 24 I CB -0.384 37.483 38.000 -0.222 0.000 1.371 24 I HN 0.966 nan 8.210 nan 0.000 0.569 25 G N 5.496 114.235 108.800 -0.103 0.000 2.148 25 G HA2 -0.329 3.566 3.960 -0.109 0.000 0.254 25 G HA3 -0.329 3.566 3.960 -0.109 0.000 0.254 25 G C 0.960 175.691 174.900 -0.282 0.000 0.981 25 G CA 0.551 45.561 45.100 -0.151 0.000 0.670 25 G HN 0.624 nan 8.290 nan 0.000 0.528 26 M N 0.236 119.662 119.600 -0.291 0.000 2.394 26 M HA 0.119 4.534 4.480 -0.109 0.000 0.264 26 M C 0.533 176.451 176.300 -0.637 0.000 1.073 26 M CA 1.840 56.918 55.300 -0.370 0.000 1.111 26 M CB 0.141 32.587 32.600 -0.256 0.000 1.401 26 M HN 0.317 nan 8.290 nan 0.000 0.448 27 S N 0.585 115.824 115.700 -0.769 0.000 2.386 27 S HA 0.308 4.712 4.470 -0.109 0.000 0.152 27 S C -2.252 171.625 174.600 -1.205 0.000 1.511 27 S CA -0.970 56.432 58.200 -1.330 0.000 1.246 27 S CB 0.862 63.524 63.200 -0.896 0.000 1.338 27 S HN 0.188 nan 8.310 nan 0.000 0.409 28 P HA 0.060 nan 4.420 nan 0.000 0.242 28 P C 0.424 177.568 177.300 -0.260 0.000 1.197 28 P CA 0.225 63.022 63.100 -0.504 0.000 0.765 28 P CB -0.424 31.105 31.700 -0.286 0.000 0.936 29 W N -1.303 119.980 121.300 -0.027 0.000 2.996 29 W HA 0.365 4.965 4.660 -0.100 0.000 0.270 29 W C 0.690 177.234 176.519 0.043 0.000 1.280 29 W CA -0.447 56.897 57.345 -0.002 0.000 1.549 29 W CB -1.391 28.058 29.460 -0.018 0.000 1.079 29 W HN -0.175 nan 8.180 nan 0.000 0.629 30 Q N 2.223 122.045 119.800 0.036 0.000 2.304 30 Q HA 0.239 4.513 4.340 -0.109 0.000 0.301 30 Q C -0.634 175.497 176.000 0.218 0.000 1.063 30 Q CA 0.611 56.482 55.803 0.114 0.000 0.947 30 Q CB 0.751 29.431 28.738 -0.098 0.000 1.201 30 Q HN 0.114 nan 8.270 nan 0.000 0.389 31 V N 4.832 124.915 119.914 0.281 0.000 2.962 31 V HA 0.449 4.503 4.120 -0.109 0.000 0.313 31 V C -0.644 175.665 176.094 0.358 0.000 1.099 31 V CA -0.931 61.547 62.300 0.298 0.000 0.971 31 V CB 2.143 34.110 31.823 0.239 0.000 1.028 31 V HN 0.923 nan 8.190 nan 0.000 0.430 32 M N 3.803 123.570 119.600 0.278 0.000 2.114 32 M HA 0.504 4.918 4.480 -0.109 0.000 0.332 32 M C -1.355 175.065 176.300 0.199 0.000 1.014 32 M CA -0.576 54.858 55.300 0.224 0.000 0.956 32 M CB 0.942 33.547 32.600 0.008 0.000 1.551 32 M HN 0.527 nan 8.290 nan 0.000 0.427 33 L N 5.689 127.037 121.223 0.207 0.000 2.325 33 L HA 0.277 4.552 4.340 -0.109 0.000 0.284 33 L C -1.283 175.711 176.870 0.206 0.000 1.089 33 L CA 0.111 55.054 54.840 0.171 0.000 0.836 33 L CB 0.202 42.333 42.059 0.120 0.000 1.184 33 L HN 0.645 nan 8.230 nan 0.000 0.444 34 F N 4.630 124.586 119.950 0.011 0.000 2.493 34 F HA 0.431 4.904 4.527 -0.089 0.000 0.329 34 F C 0.590 176.385 175.800 -0.009 0.000 1.126 34 F CA -0.711 57.283 58.000 -0.010 0.000 0.937 34 F CB 1.217 40.199 39.000 -0.030 0.000 1.146 34 F HN 0.415 nan 8.300 nan 0.000 0.442 35 R N 1.898 122.024 120.500 -0.623 0.000 2.954 35 R HA 0.370 4.645 4.340 -0.109 0.000 0.276 35 R C -0.324 175.754 176.300 -0.370 0.000 1.218 35 R CA 0.134 55.982 56.100 -0.419 0.000 1.149 35 R CB 0.417 30.498 30.300 -0.364 0.000 1.112 35 R HN 0.725 nan 8.270 nan 0.000 0.577 36 S N 1.628 117.279 115.700 -0.081 0.000 2.489 36 S HA 0.324 4.728 4.470 -0.109 0.000 0.277 36 S C -2.129 172.427 174.600 -0.073 0.000 1.230 36 S CA -1.385 56.774 58.200 -0.069 0.000 1.053 36 S CB 0.936 64.115 63.200 -0.035 0.000 0.955 36 S HN 0.520 nan 8.310 nan 0.000 0.488 37 P HA 0.094 nan 4.420 nan 0.000 0.264 37 P C -0.654 176.560 177.300 -0.143 0.000 1.193 37 P CA -0.150 62.902 63.100 -0.079 0.000 0.763 37 P CB 0.231 31.891 31.700 -0.066 0.000 0.810 38 Q N 2.232 121.972 119.800 -0.100 0.000 2.257 38 Q HA 0.070 4.345 4.340 -0.109 0.000 0.273 38 Q C 0.338 176.149 176.000 -0.316 0.000 1.153 38 Q CA 0.721 56.437 55.803 -0.145 0.000 0.922 38 Q CB 0.017 28.843 28.738 0.147 0.000 1.242 38 Q HN 0.553 nan 8.270 nan 0.000 0.409 39 E N 2.140 121.794 120.200 -0.910 0.000 2.388 39 E HA 0.270 4.554 4.350 -0.109 0.000 0.280 39 E C -1.668 174.416 176.600 -0.860 0.000 1.019 39 E CA -0.982 55.036 56.400 -0.636 0.000 0.806 39 E CB 0.583 30.137 29.700 -0.243 0.000 1.246 39 E HN 0.326 nan 8.360 nan 0.000 0.443 40 L N 2.679 123.752 121.223 -0.250 0.000 2.416 40 L HA 0.158 4.433 4.340 -0.109 0.000 0.272 40 L C -0.372 176.475 176.870 -0.038 0.000 1.161 40 L CA -0.104 54.732 54.840 -0.007 0.000 0.845 40 L CB 0.832 42.992 42.059 0.169 0.000 1.119 40 L HN 0.836 nan 8.230 nan 0.000 0.464 41 L N 4.295 125.516 121.223 -0.004 0.000 2.276 41 L HA 0.333 4.608 4.340 -0.109 0.000 0.194 41 L C 0.408 177.316 176.870 0.063 0.000 1.099 41 L CA 0.943 55.788 54.840 0.007 0.000 0.800 41 L CB 0.171 42.224 42.059 -0.009 0.000 0.994 41 L HN 0.789 nan 8.230 nan 0.000 0.475 42 c N -3.096 115.564 118.600 0.099 0.000 3.276 42 c HA 0.721 5.226 4.570 -0.109 0.000 0.370 42 c C 0.367 174.565 174.090 0.180 0.000 1.624 42 c CA -0.591 55.807 56.329 0.116 0.000 1.179 42 c CB 0.962 43.502 42.510 0.049 0.000 1.909 42 c HN 0.484 nan 8.230 nan 0.000 0.434 43 G N -0.298 108.613 108.800 0.185 0.000 2.705 43 G HA2 0.918 4.812 3.960 -0.109 0.000 0.299 43 G HA3 0.918 4.812 3.960 -0.109 0.000 0.299 43 G C -0.739 174.278 174.900 0.194 0.000 1.315 43 G CA 0.369 45.607 45.100 0.230 0.000 1.045 43 G HN 1.682 nan 8.290 nan 0.000 0.517 44 A N -1.339 121.611 122.820 0.217 0.000 2.457 44 A HA 0.854 5.109 4.320 -0.109 0.000 0.305 44 A C -0.555 177.170 177.584 0.236 0.000 1.110 44 A CA 0.298 52.459 52.037 0.208 0.000 0.616 44 A CB 0.789 19.906 19.000 0.194 0.000 1.371 44 A HN 2.279 nan 8.150 nan 0.000 0.525 45 S N -0.662 115.181 115.700 0.238 0.000 2.550 45 S HA 0.646 5.051 4.470 -0.109 0.000 0.270 45 S C -1.175 173.575 174.600 0.250 0.000 1.145 45 S CA -0.626 57.735 58.200 0.268 0.000 0.852 45 S CB 1.257 64.621 63.200 0.274 0.000 1.119 45 S HN 1.286 nan 8.310 nan 0.000 0.465 46 L N 3.173 124.562 121.223 0.275 0.000 2.385 46 L HA 0.382 4.657 4.340 -0.109 0.000 0.281 46 L C 0.643 177.619 176.870 0.176 0.000 1.106 46 L CA -0.297 54.684 54.840 0.235 0.000 0.856 46 L CB 0.434 42.630 42.059 0.229 0.000 1.186 46 L HN 0.921 nan 8.230 nan 0.000 0.453 47 I N 0.754 121.434 120.570 0.184 0.000 4.139 47 I HA 0.245 4.349 4.170 -0.109 0.000 0.335 47 I C 0.601 176.810 176.117 0.154 0.000 1.327 47 I CA -0.100 61.277 61.300 0.128 0.000 1.112 47 I CB 0.772 38.849 38.000 0.128 0.000 1.058 47 I HN 0.517 nan 8.210 nan 0.000 0.396 48 S N 1.013 116.855 115.700 0.236 0.000 2.724 48 S HA 0.164 4.569 4.470 -0.109 0.000 0.278 48 S C -0.222 174.591 174.600 0.356 0.000 1.190 48 S CA 0.115 58.489 58.200 0.290 0.000 0.860 48 S CB 0.902 64.306 63.200 0.341 0.000 1.206 48 S HN 0.359 nan 8.310 nan 0.000 0.507 49 D N -0.025 120.577 120.400 0.336 0.000 2.347 49 D HA 0.107 4.681 4.640 -0.109 0.000 0.213 49 D C 1.207 177.570 176.300 0.105 0.000 0.985 49 D CA 0.385 54.523 54.000 0.229 0.000 0.879 49 D CB -0.061 40.724 40.800 -0.025 0.000 0.919 49 D HN 0.474 nan 8.370 nan 0.000 0.526 50 R N -1.853 118.692 120.500 0.076 0.000 2.521 50 R HA 0.219 4.494 4.340 -0.109 0.000 0.289 50 R C -0.641 175.470 176.300 -0.315 0.000 0.936 50 R CA -0.316 55.699 56.100 -0.143 0.000 1.089 50 R CB 0.765 30.912 30.300 -0.254 0.000 1.348 50 R HN -0.001 nan 8.270 nan 0.000 0.536 51 W N 0.439 121.809 121.300 0.116 0.000 2.538 51 W HA 0.487 5.082 4.660 -0.109 0.000 0.322 51 W C -0.649 175.948 176.519 0.129 0.000 1.028 51 W CA -0.708 56.706 57.345 0.115 0.000 1.228 51 W CB 1.624 31.140 29.460 0.093 0.000 1.356 51 W HN -0.330 nan 8.180 nan 0.000 0.452 52 V N 4.785 124.937 119.914 0.397 0.000 2.630 52 V HA 0.499 4.554 4.120 -0.109 0.000 0.305 52 V C -0.856 175.432 176.094 0.323 0.000 1.046 52 V CA -1.032 61.451 62.300 0.305 0.000 0.934 52 V CB 1.796 33.754 31.823 0.225 0.000 1.003 52 V HN 0.310 nan 8.190 nan 0.000 0.451 53 L N 3.852 125.234 121.223 0.265 0.000 2.362 53 L HA 0.825 5.100 4.340 -0.109 0.000 0.275 53 L C -0.210 176.790 176.870 0.217 0.000 0.998 53 L CA 0.745 55.736 54.840 0.251 0.000 0.820 53 L CB 1.891 44.087 42.059 0.227 0.000 1.270 53 L HN 0.828 nan 8.230 nan 0.000 0.415 54 T N 2.809 117.484 114.554 0.201 0.000 2.618 54 T HA 0.879 5.163 4.350 -0.109 0.000 0.286 54 T C -1.441 173.325 174.700 0.110 0.000 1.027 54 T CA 0.001 62.190 62.100 0.148 0.000 1.063 54 T CB 1.325 70.265 68.868 0.119 0.000 1.440 54 T HN 0.830 nan 8.240 nan 0.000 0.505 55 A N 0.481 123.323 122.820 0.036 0.000 2.304 55 A HA 0.753 5.007 4.320 -0.109 0.000 0.323 55 A C 1.373 178.884 177.584 -0.121 0.000 1.195 55 A CA 0.154 52.187 52.037 -0.008 0.000 0.826 55 A CB 0.644 19.653 19.000 0.016 0.000 1.184 55 A HN 1.173 nan 8.150 nan 0.000 0.496 56 A N 1.675 124.382 122.820 -0.189 0.000 1.927 56 A HA -0.242 4.013 4.320 -0.109 0.000 0.220 56 A C 1.841 179.281 177.584 -0.240 0.000 1.185 56 A CA 2.126 53.951 52.037 -0.354 0.000 0.639 56 A CB -1.122 17.346 19.000 -0.886 0.000 0.820 56 A HN 1.173 nan 8.150 nan 0.000 0.451 57 H N -1.571 117.409 119.070 -0.149 0.000 2.518 57 H HA -0.088 4.404 4.556 -0.108 0.000 0.289 57 H C 1.918 177.275 175.328 0.048 0.000 1.051 57 H CA 1.421 57.501 56.048 0.054 0.000 1.280 57 H CB -0.941 28.911 29.762 0.151 0.000 1.380 57 H HN 0.439 nan 8.280 nan 0.000 0.566 58 c N 1.166 119.519 118.600 -0.411 0.000 2.457 58 c HA 0.152 4.657 4.570 -0.109 0.000 0.278 58 c C 1.706 175.740 174.090 -0.093 0.000 1.309 58 c CA -0.119 56.049 56.329 -0.268 0.000 1.735 58 c CB -0.609 41.770 42.510 -0.217 0.000 1.992 58 c HN 0.342 nan 8.230 nan 0.000 0.493 59 L N 0.683 121.866 121.223 -0.066 0.000 2.416 59 L HA 0.361 4.636 4.340 -0.109 0.000 0.262 59 L C 0.740 177.605 176.870 -0.008 0.000 1.093 59 L CA -0.071 54.755 54.840 -0.025 0.000 0.801 59 L CB 0.790 42.843 42.059 -0.010 0.000 1.191 59 L HN 0.202 nan 8.230 nan 0.000 0.459 60 T N -3.387 111.149 114.554 -0.030 0.000 2.934 60 T HA 0.198 4.483 4.350 -0.109 0.000 0.283 60 T C 0.942 175.623 174.700 -0.032 0.000 1.005 60 T CA -0.829 61.251 62.100 -0.034 0.000 1.041 60 T CB 1.339 70.185 68.868 -0.036 0.000 1.042 60 T HN 0.661 nan 8.240 nan 0.000 0.505 61 E N 2.201 122.376 120.200 -0.042 0.000 2.172 61 E HA -0.334 3.951 4.350 -0.109 0.000 0.213 61 E C 1.553 178.136 176.600 -0.028 0.000 1.051 61 E CA 2.071 58.446 56.400 -0.043 0.000 0.860 61 E CB -0.534 29.128 29.700 -0.063 0.000 0.755 61 E HN 0.799 nan 8.360 nan 0.000 0.462 62 N N 0.273 118.956 118.700 -0.029 0.000 2.463 62 N HA -0.062 4.613 4.740 -0.109 0.000 0.181 62 N C 0.678 176.177 175.510 -0.019 0.000 1.078 62 N CA 0.306 53.342 53.050 -0.022 0.000 0.902 62 N CB 0.197 38.670 38.487 -0.024 0.000 0.970 62 N HN 0.085 nan 8.380 nan 0.000 0.451 63 D N -0.031 120.356 120.400 -0.022 0.000 2.349 63 D HA 0.091 4.666 4.640 -0.109 0.000 0.224 63 D C -0.548 175.739 176.300 -0.022 0.000 1.029 63 D CA 0.542 54.527 54.000 -0.025 0.000 0.879 63 D CB 0.310 41.091 40.800 -0.032 0.000 0.906 63 D HN 0.218 nan 8.370 nan 0.000 0.528 64 L N -2.456 118.764 121.223 -0.006 0.000 2.409 64 L HA 0.567 4.842 4.340 -0.109 0.000 0.255 64 L C -1.225 175.672 176.870 0.045 0.000 1.027 64 L CA -1.275 53.572 54.840 0.011 0.000 0.834 64 L CB 1.212 43.276 42.059 0.009 0.000 1.426 64 L HN -0.363 nan 8.230 nan 0.000 0.411 65 L N 1.235 122.516 121.223 0.096 0.000 2.334 65 L HA 0.740 5.015 4.340 -0.109 0.000 0.276 65 L C -0.721 176.245 176.870 0.160 0.000 1.014 65 L CA -0.528 54.395 54.840 0.138 0.000 0.815 65 L CB 2.106 44.304 42.059 0.231 0.000 1.268 65 L HN 0.483 nan 8.230 nan 0.000 0.428 66 V N 5.236 125.218 119.914 0.113 0.000 2.409 66 V HA 0.556 4.611 4.120 -0.109 0.000 0.291 66 V C -0.297 175.846 176.094 0.082 0.000 1.020 66 V CA -0.688 61.678 62.300 0.111 0.000 0.848 66 V CB 1.762 33.646 31.823 0.101 0.000 0.990 66 V HN 0.683 nan 8.190 nan 0.000 0.430 67 R N 6.397 126.938 120.500 0.068 0.000 2.437 67 R HA 0.746 5.021 4.340 -0.109 0.000 0.310 67 R C -1.095 175.246 176.300 0.068 0.000 0.955 67 R CA -0.550 55.562 56.100 0.020 0.000 0.851 67 R CB 1.915 32.153 30.300 -0.104 0.000 1.161 67 R HN 0.615 nan 8.270 nan 0.000 0.446 68 I N -0.384 120.238 120.570 0.086 0.000 2.608 68 I HA 0.625 4.730 4.170 -0.109 0.000 0.295 68 I C 0.707 176.892 176.117 0.113 0.000 1.049 68 I CA -1.035 60.343 61.300 0.130 0.000 1.063 68 I CB 2.109 40.198 38.000 0.148 0.000 1.248 68 I HN 0.862 nan 8.210 nan 0.000 0.424 69 G N 3.363 112.246 108.800 0.138 0.000 2.131 69 G HA2 -0.176 3.719 3.960 -0.109 0.000 0.201 69 G HA3 -0.176 3.719 3.960 -0.109 0.000 0.201 69 G C -0.116 174.830 174.900 0.077 0.000 1.000 69 G CA -0.494 44.677 45.100 0.119 0.000 0.680 69 G HN 0.646 nan 8.290 nan 0.000 0.514 70 K N -1.333 119.168 120.400 0.169 0.000 2.095 70 K HA 0.674 4.929 4.320 -0.109 0.000 0.252 70 K C 0.633 177.501 176.600 0.448 0.000 0.977 70 K CA -0.694 55.711 56.287 0.196 0.000 0.900 70 K CB 1.523 34.054 32.500 0.053 0.000 1.060 70 K HN 0.233 nan 8.250 nan 0.000 0.449 71 H N -0.652 118.563 119.070 0.242 0.000 1.955 71 H HA 0.143 4.623 4.556 -0.127 0.000 0.196 71 H C -0.058 175.484 175.328 0.357 0.000 0.891 71 H CA 0.267 56.477 56.048 0.270 0.000 1.001 71 H CB 0.448 30.244 29.762 0.056 0.000 1.195 71 H HN 0.444 nan 8.280 nan 0.000 0.384 72 S N 0.962 116.714 115.700 0.086 0.000 2.531 72 S HA 0.133 4.538 4.470 -0.109 0.000 0.279 72 S C 1.429 175.906 174.600 -0.206 0.000 1.305 72 S CA -0.202 57.971 58.200 -0.046 0.000 1.058 72 S CB 0.734 63.900 63.200 -0.057 0.000 0.899 72 S HN 0.519 nan 8.310 nan 0.000 0.493 73 R N 2.376 122.731 120.500 -0.243 0.000 2.062 73 R HA -0.080 4.195 4.340 -0.109 0.000 0.231 73 R C 2.096 178.192 176.300 -0.340 0.000 1.136 73 R CA 2.297 58.107 56.100 -0.484 0.000 0.948 73 R CB -0.764 29.400 30.300 -0.227 0.000 0.845 73 R HN 0.830 nan 8.270 nan 0.000 0.430 74 T N -1.475 112.974 114.554 -0.176 0.000 3.010 74 T HA 0.189 4.474 4.350 -0.109 0.000 0.252 74 T C 0.679 175.320 174.700 -0.099 0.000 1.047 74 T CA -0.232 61.803 62.100 -0.109 0.000 1.140 74 T CB 0.018 68.857 68.868 -0.048 0.000 0.885 74 T HN -0.030 nan 8.240 nan 0.000 0.464 75 R N 1.314 121.756 120.500 -0.096 0.000 2.594 75 R HA 0.480 4.754 4.340 -0.109 0.000 0.272 75 R C -0.092 176.166 176.300 -0.070 0.000 1.074 75 R CA -1.276 54.786 56.100 -0.064 0.000 1.105 75 R CB -0.269 29.988 30.300 -0.071 0.000 1.008 75 R HN 0.460 nan 8.270 nan 0.000 0.472 76 Y N 1.641 121.863 120.300 -0.131 0.000 2.677 76 Y HA 0.491 5.010 4.550 -0.051 0.000 0.428 76 Y C -0.154 175.677 175.900 -0.114 0.000 1.390 76 Y CA -0.733 57.282 58.100 -0.143 0.000 1.815 76 Y CB 0.722 39.107 38.460 -0.125 0.000 1.738 76 Y HN 0.522 nan 8.280 nan 0.000 0.662 77 R N 1.323 121.418 120.500 -0.675 0.000 2.572 77 R HA 0.215 4.490 4.340 -0.109 0.000 0.273 77 R C -1.228 174.917 176.300 -0.259 0.000 1.168 77 R CA 0.217 56.025 56.100 -0.486 0.000 1.021 77 R CB 0.069 30.214 30.300 -0.257 0.000 1.249 77 R HN 1.017 nan 8.270 nan 0.000 0.423 78 N N 2.969 121.559 118.700 -0.184 0.000 2.925 78 N HA -0.207 4.468 4.740 -0.109 0.000 0.244 78 N C 0.309 175.759 175.510 -0.101 0.000 1.000 78 N CA 1.236 54.230 53.050 -0.094 0.000 0.895 78 N CB -0.768 37.681 38.487 -0.063 0.000 1.119 78 N HN 0.565 nan 8.380 nan 0.000 0.569 79 I N 0.238 120.701 120.570 -0.178 0.000 3.739 79 I HA 0.014 4.119 4.170 -0.109 0.000 0.272 79 I C 0.794 176.833 176.117 -0.130 0.000 1.167 79 I CA -0.009 61.166 61.300 -0.209 0.000 1.386 79 I CB 0.205 37.964 38.000 -0.402 0.000 1.490 79 I HN 0.134 nan 8.210 nan 0.000 0.452 80 E N 2.659 122.759 120.200 -0.167 0.000 2.313 80 E HA 0.372 4.657 4.350 -0.109 0.000 0.272 80 E C -0.832 175.764 176.600 -0.007 0.000 1.038 80 E CA -0.682 55.669 56.400 -0.082 0.000 0.863 80 E CB 1.037 30.665 29.700 -0.120 0.000 1.060 80 E HN -0.132 nan 8.360 nan 0.000 0.402 81 K N 2.244 122.670 120.400 0.042 0.000 2.207 81 K HA 0.523 4.777 4.320 -0.109 0.000 0.255 81 K C -0.585 176.054 176.600 0.065 0.000 0.941 81 K CA -0.753 55.575 56.287 0.067 0.000 0.825 81 K CB 1.515 34.063 32.500 0.081 0.000 1.119 81 K HN 0.584 nan 8.250 nan 0.000 0.430 82 I N 1.109 121.716 120.570 0.062 0.000 2.465 82 I HA 0.369 4.474 4.170 -0.109 0.000 0.291 82 I C -0.074 176.067 176.117 0.040 0.000 1.014 82 I CA -0.581 60.747 61.300 0.045 0.000 1.093 82 I CB 2.093 40.110 38.000 0.029 0.000 1.267 82 I HN 0.361 nan 8.210 nan 0.000 0.431 83 S N 5.853 121.579 115.700 0.042 0.000 2.704 83 S HA 0.731 5.136 4.470 -0.109 0.000 0.296 83 S C -0.649 173.966 174.600 0.026 0.000 1.138 83 S CA -0.812 57.407 58.200 0.031 0.000 0.875 83 S CB 2.405 65.625 63.200 0.033 0.000 1.151 83 S HN 0.421 nan 8.310 nan 0.000 0.500 84 M N 1.819 121.424 119.600 0.009 0.000 2.602 84 M HA 0.521 4.936 4.480 -0.109 0.000 0.312 84 M C -1.332 174.959 176.300 -0.015 0.000 1.181 84 M CA -0.512 54.789 55.300 0.002 0.000 0.910 84 M CB 1.196 33.793 32.600 -0.005 0.000 1.723 84 M HN 0.445 nan 8.290 nan 0.000 0.459 85 L N 0.765 121.978 121.223 -0.018 0.000 2.334 85 L HA 0.358 4.633 4.340 -0.109 0.000 0.277 85 L C 1.271 178.106 176.870 -0.058 0.000 1.075 85 L CA -0.186 54.632 54.840 -0.038 0.000 0.804 85 L CB 1.089 43.133 42.059 -0.024 0.000 1.174 85 L HN 0.842 nan 8.230 nan 0.000 0.438 86 E N 1.801 121.950 120.200 -0.086 0.000 2.057 86 E HA 0.085 4.370 4.350 -0.109 0.000 0.191 86 E C 0.068 176.604 176.600 -0.107 0.000 0.959 86 E CA 0.482 56.829 56.400 -0.088 0.000 0.828 86 E CB 0.682 30.323 29.700 -0.099 0.000 0.800 86 E HN 0.491 nan 8.360 nan 0.000 0.460 87 K N 0.255 120.574 120.400 -0.136 0.000 2.502 87 K HA 0.437 4.692 4.320 -0.109 0.000 0.257 87 K C -1.481 174.933 176.600 -0.310 0.000 0.938 87 K CA -0.460 55.668 56.287 -0.265 0.000 0.819 87 K CB 1.769 34.032 32.500 -0.395 0.000 1.333 87 K HN -0.005 nan 8.250 nan 0.000 0.434 88 I N 3.949 124.261 120.570 -0.429 0.000 2.392 88 I HA 0.355 4.460 4.170 -0.109 0.000 0.295 88 I C -1.191 174.670 176.117 -0.426 0.000 0.985 88 I CA -0.769 60.382 61.300 -0.249 0.000 1.221 88 I CB 0.952 38.892 38.000 -0.101 0.000 1.366 88 I HN 0.565 nan 8.210 nan 0.000 0.467 89 Y N 6.051 126.457 120.300 0.178 0.000 2.386 89 Y HA 0.567 5.051 4.550 -0.109 0.000 0.334 89 Y C -0.227 175.896 175.900 0.371 0.000 1.002 89 Y CA -0.715 57.532 58.100 0.244 0.000 1.068 89 Y CB 1.460 40.068 38.460 0.246 0.000 1.203 89 Y HN 0.256 nan 8.280 nan 0.000 0.443 90 I N 2.469 123.303 120.570 0.440 0.000 2.648 90 I HA 0.253 4.358 4.170 -0.109 0.000 0.304 90 I C -0.029 176.185 176.117 0.163 0.000 1.009 90 I CA -1.154 60.304 61.300 0.264 0.000 1.114 90 I CB 1.472 39.577 38.000 0.174 0.000 1.293 90 I HN 0.629 nan 8.210 nan 0.000 0.449 91 H N 6.854 125.730 119.070 -0.324 0.000 2.929 91 H HA 0.084 4.574 4.556 -0.109 0.000 0.317 91 H C -1.778 173.511 175.328 -0.065 0.000 1.031 91 H CA -1.243 54.469 56.048 -0.560 0.000 1.466 91 H CB 1.460 30.771 29.762 -0.752 0.000 1.482 91 H HN 0.297 nan 8.280 nan 0.000 0.561 92 P HA -0.137 nan 4.420 nan 0.000 0.217 92 P C 0.755 178.178 177.300 0.205 0.000 1.148 92 P CA 1.341 64.498 63.100 0.095 0.000 0.828 92 P CB 0.298 31.999 31.700 0.003 0.000 0.783 93 R N -1.603 119.160 120.500 0.438 0.000 2.609 93 R HA 0.118 4.392 4.340 -0.109 0.000 0.326 93 R C 0.172 176.561 176.300 0.149 0.000 1.090 93 R CA -0.686 55.574 56.100 0.267 0.000 1.072 93 R CB -0.464 29.980 30.300 0.240 0.000 1.330 93 R HN 0.211 nan 8.270 nan 0.000 0.572 94 Y N 1.903 122.252 120.300 0.081 0.000 2.632 94 Y HA 0.007 4.492 4.550 -0.108 0.000 0.329 94 Y C 0.058 175.940 175.900 -0.031 0.000 1.174 94 Y CA -0.660 57.437 58.100 -0.005 0.000 1.469 94 Y CB 0.225 38.737 38.460 0.087 0.000 1.242 94 Y HN -0.122 nan 8.280 nan 0.000 0.540 95 N N 8.540 127.059 118.700 -0.302 0.000 2.918 95 N HA 0.017 4.692 4.740 -0.109 0.000 0.247 95 N C -0.044 175.077 175.510 -0.649 0.000 1.117 95 N CA -0.446 52.301 53.050 -0.505 0.000 1.005 95 N CB -0.228 38.083 38.487 -0.293 0.000 1.297 95 N HN 0.863 nan 8.380 nan 0.000 0.513 96 W N 3.293 124.067 121.300 -0.877 0.000 3.278 96 W HA 0.130 4.725 4.660 -0.108 0.000 0.375 96 W C 0.877 177.214 176.519 -0.303 0.000 1.110 96 W CA -0.532 56.455 57.345 -0.596 0.000 1.814 96 W CB -0.684 28.469 29.460 -0.512 0.000 0.899 96 W HN 0.508 nan 8.180 nan 0.000 0.774 97 E N 3.283 123.265 120.200 -0.364 0.000 2.239 97 E HA -0.367 3.918 4.350 -0.109 0.000 0.240 97 E C 0.935 177.359 176.600 -0.292 0.000 1.079 97 E CA 3.122 59.354 56.400 -0.279 0.000 0.991 97 E CB -0.260 29.286 29.700 -0.256 0.000 0.863 97 E HN 0.465 nan 8.360 nan 0.000 0.491 98 N N -1.273 117.244 118.700 -0.305 0.000 2.301 98 N HA 0.098 4.773 4.740 -0.109 0.000 0.247 98 N C -0.001 175.295 175.510 -0.357 0.000 1.347 98 N CA 0.276 53.086 53.050 -0.400 0.000 0.844 98 N CB -0.069 38.239 38.487 -0.300 0.000 1.332 98 N HN 0.355 nan 8.380 nan 0.000 0.494 99 L N -0.818 120.282 121.223 -0.205 0.000 4.040 99 L HA -0.236 4.039 4.340 -0.109 0.000 0.410 99 L C -0.569 176.378 176.870 0.129 0.000 1.187 99 L CA 0.674 55.533 54.840 0.032 0.000 0.956 99 L CB -1.697 40.380 42.059 0.029 0.000 2.022 99 L HN 0.230 nan 8.230 nan 0.000 0.897 100 D N 1.497 121.910 120.400 0.023 0.000 2.458 100 D HA 0.213 4.788 4.640 -0.109 0.000 0.243 100 D C 0.932 177.273 176.300 0.070 0.000 1.146 100 D CA 0.467 54.487 54.000 0.033 0.000 0.877 100 D CB 0.381 41.154 40.800 -0.045 0.000 1.176 100 D HN 0.212 nan 8.370 nan 0.000 0.461 101 R N 1.629 122.143 120.500 0.023 0.000 3.418 101 R HA -0.193 4.082 4.340 -0.109 0.000 0.274 101 R C -0.781 175.528 176.300 0.015 0.000 1.108 101 R CA 0.395 56.441 56.100 -0.090 0.000 0.741 101 R CB -1.721 28.339 30.300 -0.401 0.000 1.223 101 R HN 0.430 nan 8.270 nan 0.000 0.434 102 D N 1.464 121.920 120.400 0.095 0.000 2.455 102 D HA 0.352 4.927 4.640 -0.109 0.000 0.234 102 D C -0.127 176.151 176.300 -0.037 0.000 1.224 102 D CA 0.299 54.304 54.000 0.008 0.000 0.999 102 D CB 0.180 41.103 40.800 0.206 0.000 1.072 102 D HN 0.388 nan 8.370 nan 0.000 0.514 103 I N 1.264 121.746 120.570 -0.146 0.000 2.918 103 I HA 0.681 4.785 4.170 -0.109 0.000 0.301 103 I C -1.944 174.145 176.117 -0.047 0.000 1.312 103 I CA -0.591 60.686 61.300 -0.037 0.000 1.007 103 I CB 1.805 39.804 38.000 -0.001 0.000 1.281 103 I HN 0.328 nan 8.210 nan 0.000 0.440 104 A N 6.614 129.525 122.820 0.152 0.000 2.589 104 A HA 0.728 4.983 4.320 -0.109 0.000 0.296 104 A C -2.197 175.637 177.584 0.417 0.000 1.062 104 A CA -0.496 51.721 52.037 0.300 0.000 0.686 104 A CB 1.572 20.669 19.000 0.162 0.000 1.282 104 A HN 0.621 nan 8.150 nan 0.000 0.404 105 L N 1.790 123.342 121.223 0.549 0.000 2.329 105 L HA 0.712 4.987 4.340 -0.109 0.000 0.279 105 L C -0.491 176.741 176.870 0.603 0.000 1.014 105 L CA -0.376 54.772 54.840 0.514 0.000 0.814 105 L CB 1.752 44.022 42.059 0.351 0.000 1.257 105 L HN 0.817 nan 8.230 nan 0.000 0.424 106 M N 3.551 123.489 119.600 0.563 0.000 2.326 106 M HA 0.459 4.873 4.480 -0.109 0.000 0.306 106 M C -0.874 175.547 176.300 0.201 0.000 1.054 106 M CA -0.668 54.856 55.300 0.373 0.000 0.922 106 M CB 2.290 35.012 32.600 0.203 0.000 1.632 106 M HN 0.267 nan 8.290 nan 0.000 0.436 107 K N 3.686 124.018 120.400 -0.114 0.000 2.265 107 K HA 0.653 4.908 4.320 -0.109 0.000 0.267 107 K C -1.389 175.024 176.600 -0.312 0.000 0.994 107 K CA -0.430 55.481 56.287 -0.627 0.000 0.860 107 K CB 0.978 32.894 32.500 -0.973 0.000 1.099 107 K HN 0.777 nan 8.250 nan 0.000 0.448 108 L N 4.550 125.602 121.223 -0.284 0.000 2.436 108 L HA 0.180 4.455 4.340 -0.109 0.000 0.265 108 L C 1.628 178.421 176.870 -0.127 0.000 1.168 108 L CA -0.591 54.166 54.840 -0.139 0.000 0.815 108 L CB 0.654 42.665 42.059 -0.080 0.000 1.109 108 L HN 0.753 nan 8.230 nan 0.000 0.462 109 K N 1.541 121.896 120.400 -0.074 0.000 1.978 109 K HA -0.131 4.124 4.320 -0.109 0.000 0.214 109 K C 0.193 176.759 176.600 -0.058 0.000 1.049 109 K CA 1.718 57.969 56.287 -0.060 0.000 0.939 109 K CB 0.023 32.501 32.500 -0.038 0.000 0.721 109 K HN 0.579 nan 8.250 nan 0.000 0.441 110 K N 0.876 121.249 120.400 -0.045 0.000 2.267 110 K HA 0.359 4.614 4.320 -0.109 0.000 0.246 110 K C -2.712 173.862 176.600 -0.043 0.000 0.954 110 K CA -2.236 54.026 56.287 -0.042 0.000 0.824 110 K CB 1.098 33.581 32.500 -0.028 0.000 1.167 110 K HN -0.147 nan 8.250 nan 0.000 0.431 111 P HA -0.016 nan 4.420 nan 0.000 0.271 111 P C -0.670 176.605 177.300 -0.041 0.000 1.216 111 P CA -0.568 62.503 63.100 -0.049 0.000 0.776 111 P CB 0.882 32.543 31.700 -0.064 0.000 0.881 112 V N 2.293 122.199 119.914 -0.014 0.000 2.567 112 V HA 0.604 4.659 4.120 -0.109 0.000 0.289 112 V C -0.161 175.887 176.094 -0.077 0.000 1.049 112 V CA -0.713 61.597 62.300 0.017 0.000 0.969 112 V CB 0.933 32.825 31.823 0.116 0.000 0.995 112 V HN 0.743 nan 8.190 nan 0.000 0.471 113 A N 6.453 129.246 122.820 -0.045 0.000 2.301 113 A HA 0.711 4.966 4.320 -0.109 0.000 0.298 113 A C -0.448 177.200 177.584 0.108 0.000 1.185 113 A CA -0.473 51.494 52.037 -0.116 0.000 0.830 113 A CB 0.109 19.078 19.000 -0.051 0.000 1.112 113 A HN 0.698 nan 8.150 nan 0.000 0.508 114 F N 1.715 121.708 119.950 0.072 0.000 2.496 114 F HA 0.454 4.914 4.527 -0.112 0.000 0.344 114 F C 1.349 177.201 175.800 0.087 0.000 1.155 114 F CA 0.147 58.208 58.000 0.100 0.000 1.302 114 F CB 0.524 39.606 39.000 0.136 0.000 1.159 114 F HN 0.752 nan 8.300 nan 0.000 0.595 115 S N -0.152 115.736 115.700 0.313 0.000 2.790 115 S HA 0.357 4.762 4.470 -0.109 0.000 0.292 115 S C 0.099 174.699 174.600 -0.001 0.000 1.197 115 S CA -0.705 57.580 58.200 0.142 0.000 0.851 115 S CB 1.284 64.585 63.200 0.168 0.000 1.217 115 S HN 0.334 nan 8.310 nan 0.000 0.526 116 D N -0.263 120.001 120.400 -0.226 0.000 2.312 116 D HA 0.133 4.707 4.640 -0.109 0.000 0.211 116 D C 0.433 176.347 176.300 -0.643 0.000 0.964 116 D CA 1.275 54.956 54.000 -0.533 0.000 0.877 116 D CB -0.200 40.083 40.800 -0.861 0.000 0.924 116 D HN 0.578 nan 8.370 nan 0.000 0.515 117 Y N -0.841 119.442 120.300 -0.029 0.000 2.481 117 Y HA 0.409 4.916 4.550 -0.073 0.000 0.247 117 Y C 0.339 176.222 175.900 -0.028 0.000 1.151 117 Y CA -0.261 57.807 58.100 -0.053 0.000 1.238 117 Y CB 0.891 39.329 38.460 -0.036 0.000 1.179 117 Y HN -0.220 nan 8.280 nan 0.000 0.524 118 I N 0.084 120.729 120.570 0.125 0.000 2.534 118 I HA 0.358 4.463 4.170 -0.109 0.000 0.286 118 I C -1.372 174.803 176.117 0.096 0.000 1.094 118 I CA -0.530 60.855 61.300 0.141 0.000 1.055 118 I CB 1.922 40.060 38.000 0.231 0.000 1.225 118 I HN 0.019 nan 8.210 nan 0.000 0.435 119 H N 6.843 125.820 119.070 -0.154 0.000 3.121 119 H HA 0.418 4.908 4.556 -0.110 0.000 0.337 119 H C -2.987 172.297 175.328 -0.074 0.000 1.198 119 H CA -0.784 55.049 56.048 -0.359 0.000 1.274 119 H CB 3.025 32.676 29.762 -0.185 0.000 1.954 119 H HN 0.173 nan 8.280 nan 0.000 0.531 120 P HA 0.248 nan 4.420 nan 0.000 0.278 120 P C -0.834 176.420 177.300 -0.076 0.000 1.258 120 P CA -0.507 62.515 63.100 -0.130 0.000 0.811 120 P CB 1.768 33.340 31.700 -0.214 0.000 1.063 121 V N 0.377 120.169 119.914 -0.203 0.000 3.193 121 V HA 0.412 4.467 4.120 -0.109 0.000 0.320 121 V C -0.299 175.615 176.094 -0.299 0.000 1.112 121 V CA -0.616 61.374 62.300 -0.516 0.000 1.026 121 V CB 1.717 32.915 31.823 -1.042 0.000 1.128 121 V HN 0.680 nan 8.190 nan 0.000 0.452 122 C N 2.853 121.940 119.300 -0.356 0.000 2.351 122 C HA 0.612 5.007 4.460 -0.109 0.000 0.359 122 C C -0.111 174.912 174.990 0.054 0.000 1.193 122 C CA -0.851 58.050 59.018 -0.194 0.000 2.270 122 C CB 0.454 27.876 27.740 -0.530 0.000 2.369 122 C HN 0.687 nan 8.230 nan 0.000 0.553 123 L N 3.439 124.770 121.223 0.181 0.000 2.317 123 L HA 0.441 4.715 4.340 -0.109 0.000 0.281 123 L C -1.986 175.049 176.870 0.275 0.000 1.024 123 L CA -1.517 53.461 54.840 0.231 0.000 0.810 123 L CB 1.028 43.187 42.059 0.166 0.000 1.240 123 L HN 0.456 nan 8.230 nan 0.000 0.427 124 P HA 0.062 nan 4.420 nan 0.000 0.269 124 P C -1.518 175.692 177.300 -0.151 0.000 1.217 124 P CA -0.182 62.829 63.100 -0.148 0.000 0.783 124 P CB 0.449 32.050 31.700 -0.165 0.000 0.898 125 D N -1.338 118.839 120.400 -0.372 0.000 2.423 125 D HA 0.315 4.890 4.640 -0.109 0.000 0.235 125 D C 1.145 177.037 176.300 -0.680 0.000 1.011 125 D CA -1.026 52.776 54.000 -0.331 0.000 0.963 125 D CB 0.904 41.597 40.800 -0.178 0.000 1.349 125 D HN 0.234 nan 8.370 nan 0.000 0.508 126 R N 0.072 120.232 120.500 -0.567 0.000 2.133 126 R HA -0.209 4.066 4.340 -0.109 0.000 0.247 126 R C 1.404 177.456 176.300 -0.412 0.000 1.151 126 R CA 1.833 57.579 56.100 -0.589 0.000 0.971 126 R CB -0.032 30.224 30.300 -0.074 0.000 0.866 126 R HN 0.627 nan 8.270 nan 0.000 0.447 127 E N -0.131 119.891 120.200 -0.297 0.000 2.033 127 E HA -0.052 4.233 4.350 -0.109 0.000 0.189 127 E C 0.461 176.900 176.600 -0.268 0.000 0.979 127 E CA 0.678 56.943 56.400 -0.224 0.000 0.802 127 E CB -0.954 28.652 29.700 -0.156 0.000 0.763 127 E HN 0.057 nan 8.360 nan 0.000 0.449 128 T N 2.917 117.269 114.554 -0.338 0.000 2.750 128 T HA 0.096 4.381 4.350 -0.109 0.000 0.277 128 T C 1.105 175.588 174.700 -0.363 0.000 0.996 128 T CA 0.910 62.775 62.100 -0.392 0.000 1.195 128 T CB 0.055 68.538 68.868 -0.642 0.000 0.963 128 T HN 0.316 nan 8.240 nan 0.000 0.516 129 L N 1.066 122.214 121.223 -0.126 0.000 2.143 129 L HA -0.151 4.124 4.340 -0.109 0.000 0.481 129 L C 0.894 177.659 176.870 -0.174 0.000 0.721 129 L CA 0.349 55.161 54.840 -0.046 0.000 3.051 129 L CB -0.988 41.043 42.059 -0.046 0.000 0.790 129 L HN 0.510 nan 8.230 nan 0.000 0.723 130 L N 2.971 124.043 121.223 -0.251 0.000 2.530 130 L HA 0.061 4.336 4.340 -0.109 0.000 0.247 130 L C 0.289 176.924 176.870 -0.392 0.000 1.416 130 L CA 1.386 56.025 54.840 -0.336 0.000 1.202 130 L CB -0.453 41.413 42.059 -0.322 0.000 1.415 130 L HN 0.334 nan 8.230 nan 0.000 0.443 131 Q N 0.645 120.118 119.800 -0.545 0.000 2.389 131 Q HA 0.544 4.819 4.340 -0.109 0.000 0.277 131 Q C -0.261 175.442 176.000 -0.495 0.000 1.082 131 Q CA -0.731 54.686 55.803 -0.644 0.000 0.810 131 Q CB 2.488 30.652 28.738 -0.957 0.000 1.374 131 Q HN 0.543 nan 8.270 nan 0.000 0.422 132 A N 0.652 123.299 122.820 -0.289 0.000 2.546 132 A HA 0.433 4.687 4.320 -0.109 0.000 0.243 132 A C 1.170 178.754 177.584 0.000 0.000 1.063 132 A CA 1.189 53.149 52.037 -0.129 0.000 0.757 132 A CB -0.725 18.214 19.000 -0.101 0.000 0.991 132 A HN 1.088 nan 8.150 nan 0.000 0.503 133 G N 0.639 109.477 108.800 0.063 0.000 2.225 133 G HA2 -0.236 3.659 3.960 -0.109 0.000 0.254 133 G HA3 -0.236 3.659 3.960 -0.109 0.000 0.254 133 G C 0.049 175.100 174.900 0.252 0.000 0.988 133 G CA 0.465 45.651 45.100 0.142 0.000 0.625 133 G HN 0.772 nan 8.290 nan 0.000 0.527 134 Y N 1.706 121.980 120.300 -0.043 0.000 2.359 134 Y HA 0.544 5.029 4.550 -0.109 0.000 0.330 134 Y C 1.143 177.032 175.900 -0.018 0.000 1.143 134 Y CA -0.795 57.281 58.100 -0.039 0.000 1.318 134 Y CB 0.743 39.165 38.460 -0.063 0.000 1.234 134 Y HN 0.089 nan 8.280 nan 0.000 0.522 135 K N 1.798 122.249 120.400 0.085 0.000 2.143 135 K HA 0.648 4.903 4.320 -0.109 0.000 0.272 135 K C 0.266 176.867 176.600 0.001 0.000 1.001 135 K CA -0.525 55.793 56.287 0.051 0.000 0.915 135 K CB 1.322 33.836 32.500 0.025 0.000 1.047 135 K HN 0.870 nan 8.250 nan 0.000 0.458 136 G N 1.152 109.912 108.800 -0.068 0.000 2.714 136 G HA2 0.543 4.438 3.960 -0.109 0.000 0.292 136 G HA3 0.543 4.438 3.960 -0.109 0.000 0.292 136 G C -1.431 173.197 174.900 -0.453 0.000 1.308 136 G CA -0.658 44.133 45.100 -0.516 0.000 0.964 136 G HN 0.529 nan 8.290 nan 0.000 0.484 137 R N -0.450 119.727 120.500 -0.538 0.000 2.621 137 R HA 0.645 4.919 4.340 -0.109 0.000 0.292 137 R C -1.507 174.672 176.300 -0.202 0.000 0.969 137 R CA -0.468 55.499 56.100 -0.221 0.000 0.887 137 R CB 2.154 32.431 30.300 -0.038 0.000 1.180 137 R HN 0.357 nan 8.270 nan 0.000 0.450 138 V N 2.547 122.445 119.914 -0.026 0.000 2.628 138 V HA 0.584 4.639 4.120 -0.109 0.000 0.306 138 V C -0.093 176.020 176.094 0.032 0.000 1.045 138 V CA -0.709 61.640 62.300 0.082 0.000 0.905 138 V CB 1.729 33.679 31.823 0.213 0.000 0.997 138 V HN 1.013 nan 8.190 nan 0.000 0.436 139 T N -0.073 114.493 114.554 0.019 0.000 2.883 139 T HA 0.978 5.263 4.350 -0.109 0.000 0.296 139 T C -0.200 174.430 174.700 -0.116 0.000 1.117 139 T CA -0.316 61.728 62.100 -0.093 0.000 1.006 139 T CB 2.140 70.901 68.868 -0.178 0.000 1.191 139 T HN 1.708 nan 8.240 nan 0.000 0.508 140 G N -0.606 108.034 108.800 -0.268 0.000 2.328 140 G HA2 0.354 4.248 3.960 -0.109 0.000 0.299 140 G HA3 0.354 4.248 3.960 -0.109 0.000 0.299 140 G C -1.304 173.442 174.900 -0.257 0.000 1.435 140 G CA -0.824 44.142 45.100 -0.223 0.000 0.865 140 G HN 0.675 nan 8.290 nan 0.000 0.601 141 W N 1.252 122.571 121.300 0.031 0.000 3.102 141 W HA 0.403 5.000 4.660 -0.105 0.000 0.401 141 W C 1.086 177.616 176.519 0.020 0.000 1.070 141 W CA -0.097 57.254 57.345 0.010 0.000 1.921 141 W CB 0.779 30.249 29.460 0.017 0.000 1.118 141 W HN 0.840 nan 8.180 nan 0.000 0.647 142 G N 1.154 110.070 108.800 0.193 0.000 2.588 142 G HA2 0.074 3.969 3.960 -0.109 0.000 0.278 142 G HA3 0.074 3.969 3.960 -0.109 0.000 0.278 142 G C 0.114 175.060 174.900 0.077 0.000 1.307 142 G CA -0.637 44.550 45.100 0.144 0.000 1.016 142 G HN 0.094 nan 8.290 nan 0.000 0.503 143 N N -1.135 117.603 118.700 0.064 0.000 2.415 143 N HA 0.135 4.810 4.740 -0.109 0.000 0.248 143 N C 0.938 176.433 175.510 -0.025 0.000 1.271 143 N CA -0.386 52.646 53.050 -0.029 0.000 0.913 143 N CB 1.173 39.684 38.487 0.040 0.000 1.129 143 N HN 0.276 nan 8.380 nan 0.000 0.444 144 L N 0.058 121.218 121.223 -0.105 0.000 2.554 144 L HA 0.230 4.505 4.340 -0.109 0.000 0.225 144 L C 0.554 177.409 176.870 -0.025 0.000 1.104 144 L CA 0.542 55.342 54.840 -0.066 0.000 0.866 144 L CB 0.034 42.029 42.059 -0.106 0.000 1.047 144 L HN 0.460 nan 8.230 nan 0.000 0.468 145 K N -0.180 120.216 120.400 -0.007 0.000 2.523 145 K HA 0.102 4.356 4.320 -0.109 0.000 0.257 145 K C 0.430 177.137 176.600 0.178 0.000 0.932 145 K CA -0.380 55.952 56.287 0.076 0.000 0.812 145 K CB 2.504 35.046 32.500 0.071 0.000 1.326 145 K HN -0.092 nan 8.250 nan 0.000 0.433 146 E N 1.011 121.310 120.200 0.164 0.000 2.048 146 E HA -0.148 4.137 4.350 -0.109 0.000 0.202 146 E C -0.263 176.478 176.600 0.235 0.000 1.021 146 E CA 1.516 58.021 56.400 0.175 0.000 0.825 146 E CB 0.206 29.975 29.700 0.115 0.000 0.756 146 E HN 0.399 nan 8.360 nan 0.000 0.454 147 T N -0.609 114.085 114.554 0.234 0.000 2.912 147 T HA 0.501 4.786 4.350 -0.109 0.000 0.299 147 T C -1.790 173.088 174.700 0.297 0.000 1.052 147 T CA -0.370 61.841 62.100 0.185 0.000 0.996 147 T CB 1.028 69.926 68.868 0.050 0.000 1.070 147 T HN 0.445 nan 8.240 nan 0.000 0.465 151 Q N 0.837 120.377 119.800 -0.433 0.000 2.241 151 Q HA 0.603 4.878 4.340 -0.109 0.000 0.262 151 Q C -2.456 173.466 176.000 -0.129 0.000 1.014 151 Q CA -1.643 54.005 55.803 -0.259 0.000 0.885 151 Q CB 2.423 31.078 28.738 -0.138 0.000 1.311 151 Q HN 0.278 nan 8.270 nan 0.000 0.461 152 P HA 0.172 nan 4.420 nan 0.000 0.281 152 P C -0.353 176.959 177.300 0.019 0.000 1.264 152 P CA -0.332 62.761 63.100 -0.012 0.000 0.824 152 P CB 1.447 33.160 31.700 0.022 0.000 1.092 153 S N -0.517 115.185 115.700 0.004 0.000 2.427 153 S HA 0.136 4.541 4.470 -0.109 0.000 0.224 153 S C 0.814 175.414 174.600 0.000 0.000 1.047 153 S CA 0.499 58.696 58.200 -0.005 0.000 0.953 153 S CB -0.178 63.010 63.200 -0.021 0.000 0.824 153 S HN 0.447 nan 8.310 nan 0.000 0.502 154 V N -0.724 119.180 119.914 -0.018 0.000 3.158 154 V HA 0.674 4.729 4.120 -0.109 0.000 0.311 154 V C -0.435 175.619 176.094 -0.068 0.000 1.181 154 V CA -1.434 60.795 62.300 -0.118 0.000 1.054 154 V CB 1.118 32.636 31.823 -0.508 0.000 1.085 154 V HN 0.175 nan 8.190 nan 0.000 0.446 155 L N 2.452 123.534 121.223 -0.234 0.000 2.578 155 L HA 0.262 4.537 4.340 -0.109 0.000 0.279 155 L C 0.268 176.928 176.870 -0.349 0.000 1.227 155 L CA 1.190 55.641 54.840 -0.648 0.000 0.900 155 L CB 0.031 41.675 42.059 -0.692 0.000 1.144 155 L HN 0.821 nan 8.230 nan 0.000 0.496 156 Q N 3.567 123.177 119.800 -0.315 0.000 2.248 156 Q HA 0.612 4.886 4.340 -0.109 0.000 0.263 156 Q C -1.090 174.822 176.000 -0.147 0.000 1.007 156 Q CA -0.580 55.126 55.803 -0.162 0.000 0.877 156 Q CB 2.363 31.044 28.738 -0.096 0.000 1.315 156 Q HN 0.544 nan 8.270 nan 0.000 0.454 157 V N 0.642 120.506 119.914 -0.083 0.000 2.925 157 V HA 0.788 4.843 4.120 -0.109 0.000 0.311 157 V C -1.533 174.555 176.094 -0.010 0.000 1.104 157 V CA -0.664 61.599 62.300 -0.062 0.000 0.954 157 V CB 2.368 34.145 31.823 -0.077 0.000 1.022 157 V HN 0.522 nan 8.190 nan 0.000 0.427 158 V N 5.580 125.503 119.914 0.015 0.000 2.891 158 V HA 0.632 4.687 4.120 -0.109 0.000 0.304 158 V C -1.391 174.740 176.094 0.063 0.000 1.171 158 V CA -0.716 61.617 62.300 0.056 0.000 0.943 158 V CB 2.712 34.587 31.823 0.086 0.000 1.037 158 V HN 1.015 nan 8.190 nan 0.000 0.427 159 N N 6.141 124.890 118.700 0.082 0.000 2.400 159 N HA 0.750 5.425 4.740 -0.109 0.000 0.288 159 N C -1.094 174.471 175.510 0.090 0.000 1.024 159 N CA -0.259 52.831 53.050 0.066 0.000 0.894 159 N CB 2.127 40.654 38.487 0.066 0.000 1.173 159 N HN 0.535 nan 8.380 nan 0.000 0.487 160 L N 1.576 122.827 121.223 0.046 0.000 2.350 160 L HA 0.658 4.932 4.340 -0.109 0.000 0.260 160 L C -2.481 174.355 176.870 -0.057 0.000 1.015 160 L CA -1.942 52.860 54.840 -0.064 0.000 0.821 160 L CB 2.807 44.873 42.059 0.011 0.000 1.370 160 L HN 0.281 nan 8.230 nan 0.000 0.416 161 P HA 0.382 nan 4.420 nan 0.000 0.290 161 P C -0.834 176.432 177.300 -0.056 0.000 1.275 161 P CA -0.406 62.638 63.100 -0.093 0.000 0.841 161 P CB 1.207 32.818 31.700 -0.148 0.000 1.042 162 I N 2.049 122.617 120.570 -0.004 0.000 2.471 162 I HA 0.114 4.219 4.170 -0.109 0.000 0.286 162 I C 0.418 176.473 176.117 -0.104 0.000 1.079 162 I CA -0.336 60.924 61.300 -0.067 0.000 1.398 162 I CB 0.707 38.637 38.000 -0.117 0.000 1.403 162 I HN -0.007 nan 8.210 nan 0.000 0.530 163 V N 6.003 125.819 119.914 -0.163 0.000 2.716 163 V HA 0.188 4.243 4.120 -0.109 0.000 0.304 163 V C 0.187 176.169 176.094 -0.186 0.000 1.053 163 V CA -0.962 61.204 62.300 -0.225 0.000 0.984 163 V CB 1.521 33.063 31.823 -0.469 0.000 1.021 163 V HN 0.665 nan 8.190 nan 0.000 0.467 164 E N 3.846 123.953 120.200 -0.155 0.000 2.376 164 E HA 0.137 4.421 4.350 -0.109 0.000 0.266 164 E C 0.775 177.322 176.600 -0.089 0.000 1.009 164 E CA -0.310 56.028 56.400 -0.103 0.000 0.902 164 E CB 0.643 30.302 29.700 -0.069 0.000 0.972 164 E HN 0.479 nan 8.360 nan 0.000 0.439 165 R N 2.158 122.632 120.500 -0.043 0.000 2.191 165 R HA -0.202 4.073 4.340 -0.109 0.000 0.248 165 R C -0.683 175.624 176.300 0.012 0.000 1.127 165 R CA 2.192 58.293 56.100 0.001 0.000 0.943 165 R CB -1.687 28.628 30.300 0.025 0.000 0.891 165 R HN 0.453 nan 8.270 nan 0.000 0.439 166 P HA -0.070 nan 4.420 nan 0.000 0.218 166 P C 1.544 178.858 177.300 0.023 0.000 1.149 166 P CA 1.013 64.125 63.100 0.021 0.000 0.817 166 P CB -0.051 31.657 31.700 0.013 0.000 0.785 167 V N -0.862 119.040 119.914 -0.019 0.000 2.453 167 V HA -0.228 3.827 4.120 -0.109 0.000 0.247 167 V C 2.614 178.704 176.094 -0.005 0.000 1.048 167 V CA 1.665 63.950 62.300 -0.025 0.000 1.049 167 V CB -1.491 30.261 31.823 -0.118 0.000 0.672 167 V HN 0.181 nan 8.190 nan 0.000 0.457 168 c N -0.205 118.361 118.600 -0.057 0.000 2.442 168 c HA -0.166 4.339 4.570 -0.109 0.000 0.279 168 c C 2.788 177.022 174.090 0.240 0.000 1.237 168 c CA 1.294 57.652 56.329 0.049 0.000 1.722 168 c CB -0.847 41.682 42.510 0.032 0.000 2.056 168 c HN 0.532 nan 8.230 nan 0.000 0.469 169 K N 0.511 121.012 120.400 0.168 0.000 2.074 169 K HA -0.180 4.075 4.320 -0.109 0.000 0.209 169 K C 1.146 177.827 176.600 0.135 0.000 1.048 169 K CA 1.776 58.153 56.287 0.148 0.000 0.926 169 K CB -0.181 32.377 32.500 0.096 0.000 0.713 169 K HN 0.459 nan 8.250 nan 0.000 0.444 170 D N -0.773 119.701 120.400 0.124 0.000 2.349 170 D HA -0.050 4.525 4.640 -0.109 0.000 0.224 170 D C 1.417 177.807 176.300 0.149 0.000 1.029 170 D CA 0.572 54.641 54.000 0.114 0.000 0.879 170 D CB 0.381 41.234 40.800 0.090 0.000 0.906 170 D HN 0.226 nan 8.370 nan 0.000 0.528 171 S N -1.403 114.425 115.700 0.215 0.000 2.524 171 S HA 0.064 4.469 4.470 -0.109 0.000 0.216 171 S C 0.863 175.596 174.600 0.221 0.000 0.987 171 S CA 0.087 58.447 58.200 0.267 0.000 0.909 171 S CB 0.615 64.098 63.200 0.472 0.000 0.781 171 S HN 0.097 nan 8.310 nan 0.000 0.521 172 T N 0.123 114.790 114.554 0.188 0.000 2.769 172 T HA 0.454 4.739 4.350 -0.109 0.000 0.306 172 T C -0.559 174.190 174.700 0.082 0.000 1.400 172 T CA -0.806 61.379 62.100 0.142 0.000 1.007 172 T CB 1.282 70.261 68.868 0.186 0.000 1.392 172 T HN 0.213 nan 8.240 nan 0.000 0.500 173 R N 0.903 121.427 120.500 0.041 0.000 2.317 173 R HA 0.308 4.583 4.340 -0.109 0.000 0.208 173 R C 0.356 176.634 176.300 -0.038 0.000 0.914 173 R CA -0.318 55.783 56.100 0.003 0.000 1.060 173 R CB -0.066 30.228 30.300 -0.009 0.000 1.015 173 R HN 0.304 nan 8.270 nan 0.000 0.498 174 I N 2.111 122.643 120.570 -0.062 0.000 2.529 174 I HA 0.054 4.159 4.170 -0.109 0.000 0.284 174 I C 0.772 176.830 176.117 -0.099 0.000 1.082 174 I CA -1.243 59.962 61.300 -0.157 0.000 1.406 174 I CB 0.558 38.343 38.000 -0.358 0.000 1.405 174 I HN 0.049 nan 8.210 nan 0.000 0.548 175 R N 6.545 126.976 120.500 -0.115 0.000 2.351 175 R HA 0.307 4.582 4.340 -0.109 0.000 0.318 175 R C -0.667 175.607 176.300 -0.044 0.000 1.055 175 R CA -0.186 55.874 56.100 -0.067 0.000 0.968 175 R CB 0.147 30.402 30.300 -0.075 0.000 0.974 175 R HN 0.534 nan 8.270 nan 0.000 0.439 176 I N 4.467 125.047 120.570 0.017 0.000 2.396 176 I HA 0.139 4.244 4.170 -0.109 0.000 0.292 176 I C 0.845 177.004 176.117 0.069 0.000 0.999 176 I CA -0.279 61.067 61.300 0.076 0.000 1.310 176 I CB 1.833 39.909 38.000 0.127 0.000 1.404 176 I HN 0.739 nan 8.210 nan 0.000 0.496 177 T N 0.317 114.923 114.554 0.086 0.000 2.938 177 T HA 0.276 4.561 4.350 -0.109 0.000 0.285 177 T C 0.505 175.258 174.700 0.088 0.000 1.028 177 T CA -0.699 61.437 62.100 0.061 0.000 1.005 177 T CB 1.698 70.584 68.868 0.029 0.000 1.157 177 T HN 0.424 nan 8.240 nan 0.000 0.550 178 D N 0.378 120.808 120.400 0.049 0.000 2.348 178 D HA 0.003 4.578 4.640 -0.109 0.000 0.216 178 D C 0.932 177.258 176.300 0.042 0.000 0.970 178 D CA 0.591 54.616 54.000 0.042 0.000 0.889 178 D CB -0.118 40.675 40.800 -0.011 0.000 0.912 178 D HN 0.498 nan 8.370 nan 0.000 0.524 179 N N 0.138 118.870 118.700 0.052 0.000 2.362 179 N HA 0.091 4.766 4.740 -0.109 0.000 0.211 179 N C 0.126 175.772 175.510 0.227 0.000 1.170 179 N CA 0.214 53.313 53.050 0.082 0.000 0.828 179 N CB 0.524 39.018 38.487 0.011 0.000 1.034 179 N HN 0.256 nan 8.380 nan 0.000 0.475 180 M N 0.068 119.833 119.600 0.276 0.000 2.631 180 M HA 0.519 4.934 4.480 -0.109 0.000 0.288 180 M C -1.297 175.203 176.300 0.333 0.000 1.260 180 M CA -1.036 54.417 55.300 0.255 0.000 0.842 180 M CB 2.549 35.307 32.600 0.263 0.000 1.743 180 M HN 0.008 nan 8.290 nan 0.000 0.461 181 F N -0.301 119.702 119.950 0.088 0.000 2.668 181 F HA 0.846 5.307 4.527 -0.109 0.000 0.309 181 F C -1.242 174.421 175.800 -0.230 0.000 1.117 181 F CA -1.572 56.388 58.000 -0.067 0.000 0.951 181 F CB 0.735 39.643 39.000 -0.154 0.000 1.323 181 F HN 0.830 nan 8.300 nan 0.000 0.451 182 c N 1.911 120.312 118.600 -0.331 0.000 2.529 182 c HA 1.020 5.525 4.570 -0.109 0.000 0.329 182 c C -0.470 173.444 174.090 -0.293 0.000 1.194 182 c CA -0.036 55.867 56.329 -0.710 0.000 1.779 182 c CB 0.653 42.389 42.510 -1.290 0.000 2.322 182 c HN 1.557 nan 8.230 nan 0.000 0.500 183 A N 2.049 124.776 122.820 -0.156 0.000 2.398 183 A HA 0.711 4.966 4.320 -0.109 0.000 0.301 183 A C -1.244 176.385 177.584 0.075 0.000 1.041 183 A CA -0.430 51.578 52.037 -0.049 0.000 0.711 183 A CB 0.522 19.438 19.000 -0.139 0.000 1.240 183 A HN 0.880 nan 8.150 nan 0.000 0.420 184 Y N 1.476 121.893 120.300 0.194 0.000 2.457 184 Y HA 0.103 4.587 4.550 -0.110 0.000 0.341 184 Y C 1.673 177.699 175.900 0.210 0.000 1.240 184 Y CA 0.407 58.604 58.100 0.162 0.000 1.437 184 Y CB 0.766 39.283 38.460 0.095 0.000 1.328 184 Y HN 0.721 nan 8.280 nan 0.000 0.588 185 K N 1.129 121.750 120.400 0.369 0.000 2.365 185 K HA -0.015 4.240 4.320 -0.109 0.000 0.197 185 K C 0.061 176.770 176.600 0.182 0.000 1.042 185 K CA 0.196 56.648 56.287 0.275 0.000 0.987 185 K CB -0.052 32.582 32.500 0.224 0.000 0.779 185 K HN 0.589 nan 8.250 nan 0.000 0.484 186 K N 1.446 121.654 120.400 -0.320 0.000 5.365 186 K HA -0.245 4.010 4.320 -0.109 0.000 0.564 186 K C -0.241 176.122 176.600 -0.395 0.000 2.545 186 K CA 1.163 57.144 56.287 -0.510 0.000 1.976 186 K CB 0.039 31.876 32.500 -1.106 0.000 1.595 186 K HN 0.246 nan 8.250 nan 0.000 0.346 187 R N 0.592 121.008 120.500 -0.139 0.000 2.950 187 R HA 0.848 5.123 4.340 -0.109 0.000 0.253 187 R C -0.139 176.290 176.300 0.215 0.000 1.168 187 R CA -0.876 55.283 56.100 0.100 0.000 1.014 187 R CB 1.945 32.282 30.300 0.061 0.000 1.228 187 R HN 0.846 nan 8.270 nan 0.000 0.487 188 G N 0.460 109.383 108.800 0.206 0.000 2.326 188 G HA2 0.264 4.158 3.960 -0.109 0.000 0.478 188 G HA3 0.264 4.158 3.960 -0.109 0.000 0.478 188 G C -1.994 173.003 174.900 0.162 0.000 1.551 188 G CA -0.545 44.663 45.100 0.180 0.000 0.946 188 G HN 0.645 nan 8.290 nan 0.000 0.671 189 D N -0.818 119.659 120.400 0.128 0.000 2.764 189 D HA 0.754 5.328 4.640 -0.109 0.000 0.293 189 D C 0.303 176.674 176.300 0.118 0.000 1.287 189 D CA 0.685 54.759 54.000 0.124 0.000 0.768 189 D CB 1.331 42.185 40.800 0.091 0.000 1.288 189 D HN 1.226 nan 8.370 nan 0.000 0.426 190 A N -0.197 122.698 122.820 0.126 0.000 2.246 190 A HA 0.790 5.045 4.320 -0.109 0.000 0.291 190 A C 0.048 177.689 177.584 0.094 0.000 1.103 190 A CA -0.041 52.065 52.037 0.115 0.000 0.844 190 A CB 0.729 19.808 19.000 0.131 0.000 1.136 190 A HN 0.726 nan 8.150 nan 0.000 0.500 191 c N -1.704 116.958 118.600 0.102 0.000 3.251 191 c HA 0.475 4.980 4.570 -0.109 0.000 0.376 191 c C -1.116 173.052 174.090 0.131 0.000 1.791 191 c CA -0.640 55.755 56.329 0.111 0.000 1.163 191 c CB 0.453 43.029 42.510 0.110 0.000 2.128 191 c HN 0.898 nan 8.230 nan 0.000 0.429 192 E N 0.690 120.980 120.200 0.150 0.000 2.465 192 E HA 0.363 4.648 4.350 -0.109 0.000 0.260 192 E C 0.915 177.612 176.600 0.162 0.000 0.980 192 E CA 1.365 57.863 56.400 0.163 0.000 0.927 192 E CB 0.105 29.913 29.700 0.179 0.000 0.934 192 E HN 1.397 nan 8.360 nan 0.000 0.459 193 G N 3.878 112.775 108.800 0.162 0.000 2.213 193 G HA2 -0.228 3.667 3.960 -0.109 0.000 0.226 193 G HA3 -0.228 3.667 3.960 -0.109 0.000 0.226 193 G C 0.594 175.600 174.900 0.177 0.000 0.992 193 G CA 0.135 45.335 45.100 0.166 0.000 0.632 193 G HN 0.502 nan 8.290 nan 0.000 0.511 194 D N 1.284 121.780 120.400 0.161 0.000 2.333 194 D HA 0.150 4.725 4.640 -0.109 0.000 0.208 194 D C 1.719 178.119 176.300 0.165 0.000 0.984 194 D CA 0.967 55.061 54.000 0.156 0.000 0.873 194 D CB 0.006 40.886 40.800 0.133 0.000 0.935 194 D HN 0.591 nan 8.370 nan 0.000 0.521 195 S N -0.386 115.417 115.700 0.172 0.000 2.554 195 S HA 0.257 4.662 4.470 -0.109 0.000 0.290 195 S C 1.612 176.292 174.600 0.132 0.000 1.309 195 S CA 0.299 58.610 58.200 0.184 0.000 1.047 195 S CB 0.877 64.241 63.200 0.273 0.000 0.828 195 S HN 0.408 nan 8.310 nan 0.000 0.509 196 G N 1.385 110.264 108.800 0.132 0.000 2.205 196 G HA2 -0.160 3.734 3.960 -0.109 0.000 0.261 196 G HA3 -0.160 3.734 3.960 -0.109 0.000 0.261 196 G C 0.483 175.485 174.900 0.170 0.000 0.980 196 G CA 0.127 45.295 45.100 0.114 0.000 0.632 196 G HN 1.335 nan 8.290 nan 0.000 0.533 197 G N 0.322 109.236 108.800 0.190 0.000 2.599 197 G HA2 0.585 4.479 3.960 -0.109 0.000 0.264 197 G HA3 0.585 4.479 3.960 -0.109 0.000 0.264 197 G C -2.315 172.737 174.900 0.254 0.000 1.200 197 G CA -0.443 44.783 45.100 0.211 0.000 0.896 197 G HN 0.284 nan 8.290 nan 0.000 0.536 198 P HA 0.292 nan 4.420 nan 0.000 0.292 198 P C -1.230 176.253 177.300 0.304 0.000 1.287 198 P CA -0.454 62.808 63.100 0.269 0.000 0.800 198 P CB 1.130 32.977 31.700 0.245 0.000 0.945 199 F N 5.440 125.490 119.950 0.166 0.000 2.426 199 F HA 0.513 4.975 4.527 -0.109 0.000 0.348 199 F C -0.699 175.164 175.800 0.104 0.000 1.124 199 F CA -0.673 57.384 58.000 0.095 0.000 1.008 199 F CB 0.967 39.947 39.000 -0.033 0.000 1.139 199 F HN 0.227 nan 8.300 nan 0.000 0.452 200 V N 4.002 123.676 119.914 -0.399 0.000 3.126 200 V HA 0.716 4.771 4.120 -0.109 0.000 0.314 200 V C -0.862 175.122 176.094 -0.182 0.000 1.138 200 V CA -1.116 61.108 62.300 -0.125 0.000 1.034 200 V CB 2.189 34.076 31.823 0.106 0.000 1.075 200 V HN 0.854 nan 8.190 nan 0.000 0.442 201 M N 1.656 121.285 119.600 0.047 0.000 2.446 201 M HA 0.537 4.952 4.480 -0.109 0.000 0.294 201 M C -0.986 175.264 176.300 -0.082 0.000 1.158 201 M CA -0.526 54.773 55.300 -0.001 0.000 0.899 201 M CB 2.780 35.371 32.600 -0.015 0.000 1.687 201 M HN 0.797 nan 8.290 nan 0.000 0.455 202 K N 1.160 121.299 120.400 -0.435 0.000 2.211 202 K HA 0.392 4.646 4.320 -0.109 0.000 0.275 202 K C 0.240 176.625 176.600 -0.358 0.000 1.024 202 K CA -0.127 55.678 56.287 -0.804 0.000 0.887 202 K CB 1.665 33.304 32.500 -1.435 0.000 1.084 202 K HN 0.768 nan 8.250 nan 0.000 0.463 203 S N 3.536 119.128 115.700 -0.179 0.000 2.163 203 S HA -0.142 4.263 4.470 -0.109 0.000 0.151 203 S C 0.909 175.433 174.600 -0.127 0.000 1.382 203 S CA 1.187 59.345 58.200 -0.069 0.000 2.383 203 S CB -0.442 62.811 63.200 0.089 0.000 0.325 203 S HN 1.027 nan 8.310 nan 0.000 0.349 204 N N 0.702 119.391 118.700 -0.018 0.000 2.178 204 N HA -0.398 4.277 4.740 -0.109 0.000 0.229 204 N C 0.043 175.532 175.510 -0.035 0.000 1.390 204 N CA 1.407 54.451 53.050 -0.010 0.000 0.820 204 N CB -1.380 37.121 38.487 0.024 0.000 1.303 204 N HN 0.661 nan 8.380 nan 0.000 0.628 205 N N -1.461 117.192 118.700 -0.078 0.000 2.909 205 N HA -0.152 4.523 4.740 -0.109 0.000 0.242 205 N C -0.837 174.553 175.510 -0.201 0.000 0.975 205 N CA 1.468 54.433 53.050 -0.142 0.000 0.921 205 N CB -0.724 37.713 38.487 -0.084 0.000 1.112 205 N HN 0.576 nan 8.380 nan 0.000 0.581 206 R N -0.886 119.508 120.500 -0.177 0.000 2.549 206 R HA 0.425 4.700 4.340 -0.109 0.000 0.267 206 R C -0.393 175.637 176.300 -0.449 0.000 1.045 206 R CA -0.425 55.517 56.100 -0.263 0.000 1.115 206 R CB 0.580 30.677 30.300 -0.338 0.000 1.121 206 R HN 0.074 nan 8.270 nan 0.000 0.543 207 W N 0.965 122.051 121.300 -0.358 0.000 2.338 207 W HA 0.287 4.886 4.660 -0.103 0.000 0.307 207 W C -0.510 175.607 176.519 -0.671 0.000 1.167 207 W CA -0.061 57.062 57.345 -0.370 0.000 1.208 207 W CB 0.499 29.761 29.460 -0.330 0.000 1.228 207 W HN 0.369 nan 8.180 nan 0.000 0.499 208 Y N 1.107 121.384 120.300 -0.037 0.000 2.468 208 Y HA 0.256 4.741 4.550 -0.108 0.000 0.342 208 Y C 0.090 175.949 175.900 -0.067 0.000 1.021 208 Y CA -1.423 56.627 58.100 -0.083 0.000 1.079 208 Y CB 1.924 40.342 38.460 -0.070 0.000 1.226 208 Y HN 0.312 nan 8.280 nan 0.000 0.460 209 Q N 2.963 122.835 119.800 0.121 0.000 2.360 209 Q HA 0.250 4.525 4.340 -0.109 0.000 0.254 209 Q C -0.144 175.982 176.000 0.210 0.000 0.975 209 Q CA -0.454 55.420 55.803 0.117 0.000 0.912 209 Q CB 0.665 29.446 28.738 0.072 0.000 1.212 209 Q HN 0.739 nan 8.270 nan 0.000 0.452 210 M N 1.921 121.681 119.600 0.266 0.000 2.466 210 M HA 0.299 4.714 4.480 -0.109 0.000 0.265 210 M C 0.752 177.273 176.300 0.367 0.000 1.122 210 M CA 0.629 56.085 55.300 0.259 0.000 1.157 210 M CB 0.027 32.753 32.600 0.209 0.000 1.352 210 M HN 0.591 nan 8.290 nan 0.000 0.464 211 G N 0.318 109.422 108.800 0.507 0.000 2.694 211 G HA2 0.711 4.606 3.960 -0.109 0.000 0.290 211 G HA3 0.711 4.606 3.960 -0.109 0.000 0.290 211 G C -1.350 173.792 174.900 0.403 0.000 1.386 211 G CA -0.637 44.733 45.100 0.449 0.000 0.872 211 G HN 0.102 nan 8.290 nan 0.000 0.475 212 I N 0.919 121.687 120.570 0.329 0.000 2.433 212 I HA 0.251 4.356 4.170 -0.109 0.000 0.292 212 I C 0.053 176.334 176.117 0.274 0.000 1.001 212 I CA -1.030 60.446 61.300 0.293 0.000 1.119 212 I CB 2.103 40.234 38.000 0.219 0.000 1.289 212 I HN 0.094 nan 8.210 nan 0.000 0.438 213 V N 5.222 125.301 119.914 0.274 0.000 2.452 213 V HA -0.052 4.002 4.120 -0.109 0.000 0.286 213 V C 0.951 177.068 176.094 0.039 0.000 0.995 213 V CA 0.626 62.974 62.300 0.080 0.000 1.116 213 V CB 0.369 32.287 31.823 0.158 0.000 0.954 213 V HN 0.970 nan 8.190 nan 0.000 0.473 214 S N 5.418 121.027 115.700 -0.152 0.000 2.650 214 S HA 0.363 4.768 4.470 -0.109 0.000 0.182 214 S C 0.180 174.822 174.600 0.071 0.000 0.832 214 S CA -0.004 58.227 58.200 0.051 0.000 0.860 214 S CB 0.444 63.706 63.200 0.103 0.000 0.818 214 S HN 0.876 nan 8.310 nan 0.000 0.600 215 W N -0.080 121.147 121.300 -0.122 0.000 3.039 215 W HA 0.694 5.288 4.660 -0.109 0.000 0.354 215 W C -0.360 176.161 176.519 0.004 0.000 1.206 215 W CA -0.584 56.695 57.345 -0.109 0.000 1.134 215 W CB 0.436 29.796 29.460 -0.167 0.000 1.493 215 W HN 0.636 nan 8.180 nan 0.000 0.591 216 G N 0.368 109.415 108.800 0.412 0.000 2.451 216 G HA2 0.471 4.366 3.960 -0.109 0.000 0.292 216 G HA3 0.471 4.366 3.960 -0.109 0.000 0.292 216 G C -2.086 173.005 174.900 0.319 0.000 1.427 216 G CA -0.884 44.392 45.100 0.293 0.000 0.792 216 G HN 0.523 nan 8.290 nan 0.000 0.498 220 c N 1.140 119.783 118.600 0.073 0.000 2.751 220 c HA 0.732 5.237 4.570 -0.109 0.000 0.248 220 c C 0.089 174.214 174.090 0.058 0.000 1.710 220 c CA -0.693 55.679 56.329 0.073 0.000 1.676 220 c CB -1.589 40.976 42.510 0.092 0.000 3.106 220 c HN 0.502 nan 8.230 nan 0.000 0.502 221 R N 0.440 120.940 120.500 -0.000 0.000 2.644 221 R HA 0.181 4.455 4.340 -0.109 0.000 0.257 221 R C -2.004 174.270 176.300 -0.044 0.000 1.082 221 R CA -0.514 55.581 56.100 -0.008 0.000 0.927 221 R CB 0.726 31.025 30.300 -0.001 0.000 1.258 221 R HN 0.147 nan 8.270 nan 0.000 0.459 222 D N 0.478 120.863 120.400 -0.025 0.000 2.458 222 D HA 0.268 4.843 4.640 -0.109 0.000 0.243 222 D C 1.287 177.544 176.300 -0.072 0.000 1.146 222 D CA 2.072 56.049 54.000 -0.038 0.000 0.877 222 D CB 0.701 41.497 40.800 -0.007 0.000 1.176 222 D HN 0.737 nan 8.370 nan 0.000 0.461 223 G N 2.278 110.999 108.800 -0.131 0.000 2.141 223 G HA2 -0.239 3.656 3.960 -0.109 0.000 0.242 223 G HA3 -0.239 3.656 3.960 -0.109 0.000 0.242 223 G C 0.266 174.956 174.900 -0.349 0.000 0.982 223 G CA 0.028 45.033 45.100 -0.159 0.000 0.662 223 G HN 0.476 nan 8.290 nan 0.000 0.527 224 K N -0.789 119.311 120.400 -0.501 0.000 2.385 224 K HA 0.683 4.938 4.320 -0.109 0.000 0.248 224 K C -1.129 174.994 176.600 -0.795 0.000 0.955 224 K CA -0.791 55.186 56.287 -0.517 0.000 0.816 224 K CB 1.949 34.364 32.500 -0.142 0.000 1.250 224 K HN 0.140 nan 8.250 nan 0.000 0.434 225 Y N -1.163 119.142 120.300 0.009 0.000 2.536 225 Y HA 0.471 4.955 4.550 -0.109 0.000 0.347 225 Y C 0.651 176.401 175.900 -0.251 0.000 1.000 225 Y CA -1.143 56.872 58.100 -0.142 0.000 1.051 225 Y CB 1.813 40.098 38.460 -0.291 0.000 1.259 225 Y HN 0.686 nan 8.280 nan 0.000 0.468 226 G N 0.935 109.629 108.800 -0.176 0.000 2.377 226 G HA2 0.532 4.426 3.960 -0.109 0.000 0.299 226 G HA3 0.532 4.426 3.960 -0.109 0.000 0.299 226 G C -1.544 172.793 174.900 -0.938 0.000 1.150 226 G CA -0.322 44.536 45.100 -0.403 0.000 0.847 226 G HN 0.328 nan 8.290 nan 0.000 0.501 227 F N 0.313 119.648 119.950 -1.025 0.000 2.422 227 F HA 0.548 5.010 4.527 -0.109 0.000 0.333 227 F C -0.385 174.665 175.800 -1.250 0.000 1.095 227 F CA -0.385 56.919 58.000 -1.160 0.000 1.038 227 F CB 1.874 39.771 39.000 -1.838 0.000 1.156 227 F HN 0.311 nan 8.300 nan 0.000 0.483 228 Y N -0.019 119.840 120.300 -0.734 0.000 2.425 228 Y HA 0.397 4.881 4.550 -0.110 0.000 0.344 228 Y C 0.112 175.727 175.900 -0.476 0.000 0.969 228 Y CA -1.325 56.337 58.100 -0.730 0.000 1.052 228 Y CB 1.745 39.377 38.460 -1.379 0.000 1.215 228 Y HN 0.426 nan 8.280 nan 0.000 0.451 229 T N 2.701 117.242 114.554 -0.020 0.000 2.870 229 T HA -0.028 4.256 4.350 -0.109 0.000 0.300 229 T C -0.104 174.736 174.700 0.233 0.000 0.989 229 T CA -0.177 61.996 62.100 0.121 0.000 1.139 229 T CB -0.055 68.904 68.868 0.151 0.000 0.920 229 T HN 0.488 nan 8.240 nan 0.000 0.537 230 H N 4.473 123.675 119.070 0.220 0.000 3.092 230 H HA 0.169 4.660 4.556 -0.108 0.000 0.263 230 H C 1.130 176.604 175.328 0.244 0.000 1.611 230 H CA -0.646 55.599 56.048 0.329 0.000 1.457 230 H CB -0.453 29.471 29.762 0.270 0.000 1.731 230 H HN 0.411 nan 8.280 nan 0.000 0.532 231 V N 5.137 125.315 119.914 0.441 0.000 2.278 231 V HA -0.331 3.724 4.120 -0.109 0.000 0.251 231 V C 2.233 178.567 176.094 0.401 0.000 1.062 231 V CA 2.077 64.596 62.300 0.364 0.000 1.038 231 V CB -0.889 31.122 31.823 0.313 0.000 0.646 231 V HN 0.565 nan 8.190 nan 0.000 0.447 232 F N 1.213 121.374 119.950 0.351 0.000 2.095 232 F HA -0.192 4.269 4.527 -0.109 0.000 0.298 232 F C 2.565 178.470 175.800 0.174 0.000 1.104 232 F CA 1.808 59.958 58.000 0.250 0.000 1.232 232 F CB -0.512 38.633 39.000 0.241 0.000 0.987 232 F HN -0.017 nan 8.300 nan 0.000 0.475 233 R N -0.051 120.342 120.500 -0.178 0.000 2.200 233 R HA -0.090 4.185 4.340 -0.109 0.000 0.234 233 R C 1.668 177.825 176.300 -0.238 0.000 1.127 233 R CA 1.109 56.952 56.100 -0.428 0.000 0.989 233 R CB -0.323 29.674 30.300 -0.504 0.000 0.869 233 R HN 0.359 nan 8.270 nan 0.000 0.459 234 L N -0.073 121.117 121.223 -0.054 0.000 2.667 234 L HA 0.091 4.366 4.340 -0.109 0.000 0.232 234 L C 1.767 178.722 176.870 0.142 0.000 1.138 234 L CA 0.074 54.957 54.840 0.072 0.000 0.921 234 L CB 0.016 42.153 42.059 0.131 0.000 1.180 234 L HN -0.022 nan 8.230 nan 0.000 0.487 235 K N 1.379 121.780 120.400 0.001 0.000 2.113 235 K HA -0.183 4.072 4.320 -0.109 0.000 0.208 235 K C 2.065 178.691 176.600 0.044 0.000 1.047 235 K CA 1.392 57.709 56.287 0.050 0.000 0.928 235 K CB 0.227 32.749 32.500 0.037 0.000 0.716 235 K HN 0.063 nan 8.250 nan 0.000 0.446 236 K N -0.380 120.024 120.400 0.006 0.000 2.057 236 K HA -0.193 4.062 4.320 -0.109 0.000 0.207 236 K C 2.017 178.648 176.600 0.051 0.000 1.049 236 K CA 1.604 57.902 56.287 0.019 0.000 0.931 236 K CB -1.024 31.476 32.500 -0.001 0.000 0.714 236 K HN 0.402 nan 8.250 nan 0.000 0.440 237 W N 2.317 123.605 121.300 -0.020 0.000 2.318 237 W HA -0.162 4.432 4.660 -0.110 0.000 0.313 237 W C 1.860 178.346 176.519 -0.054 0.000 1.221 237 W CA 1.508 58.843 57.345 -0.016 0.000 1.266 237 W CB -0.356 29.146 29.460 0.070 0.000 1.150 237 W HN -0.042 nan 8.180 nan 0.000 0.496 238 I N 0.538 121.053 120.570 -0.091 0.000 2.179 238 I HA -0.368 3.737 4.170 -0.109 0.000 0.242 238 I C 2.626 178.499 176.117 -0.406 0.000 1.088 238 I CA 1.801 62.879 61.300 -0.370 0.000 1.357 238 I CB -0.859 37.110 38.000 -0.053 0.000 1.051 238 I HN 0.104 nan 8.210 nan 0.000 0.409 239 Q N 0.688 120.355 119.800 -0.221 0.000 2.077 239 Q HA -0.260 4.014 4.340 -0.109 0.000 0.206 239 Q C 2.142 177.977 176.000 -0.276 0.000 0.989 239 Q CA 1.653 57.334 55.803 -0.203 0.000 0.853 239 Q CB -0.184 28.493 28.738 -0.102 0.000 0.907 239 Q HN 0.464 nan 8.270 nan 0.000 0.418 240 K N 0.207 120.429 120.400 -0.296 0.000 1.974 240 K HA -0.191 4.064 4.320 -0.109 0.000 0.226 240 K C 2.151 178.492 176.600 -0.431 0.000 1.039 240 K CA 1.597 57.693 56.287 -0.319 0.000 1.022 240 K CB -0.977 31.344 32.500 -0.299 0.000 0.746 240 K HN 0.207 nan 8.250 nan 0.000 0.445 241 V N 1.370 120.940 119.914 -0.573 0.000 2.353 241 V HA -0.307 3.748 4.120 -0.109 0.000 0.260 241 V C 1.911 177.697 176.094 -0.512 0.000 1.091 241 V CA 1.965 63.944 62.300 -0.536 0.000 1.088 241 V CB -0.432 30.901 31.823 -0.816 0.000 0.672 241 V HN 0.390 nan 8.190 nan 0.000 0.455 242 I N 1.236 121.427 120.570 -0.632 0.000 2.286 242 I HA -0.132 3.973 4.170 -0.109 0.000 0.245 242 I C 2.425 178.379 176.117 -0.271 0.000 1.104 242 I CA 1.847 62.785 61.300 -0.604 0.000 1.397 242 I CB -0.393 37.188 38.000 -0.698 0.000 1.072 242 I HN 0.648 nan 8.210 nan 0.000 0.417 243 D N 0.253 120.491 120.400 -0.270 0.000 2.084 243 D HA -0.330 4.245 4.640 -0.109 0.000 0.194 243 D C 2.018 178.186 176.300 -0.220 0.000 0.990 243 D CA 1.387 55.273 54.000 -0.191 0.000 0.826 243 D CB -0.724 39.974 40.800 -0.170 0.000 0.971 243 D HN 0.314 nan 8.370 nan 0.000 0.453 244 Q N -1.057 118.516 119.800 -0.378 0.000 2.226 244 Q HA -0.079 4.196 4.340 -0.109 0.000 0.204 244 Q C 0.671 176.264 176.000 -0.679 0.000 0.975 244 Q CA 0.935 56.378 55.803 -0.600 0.000 0.866 244 Q CB -0.073 28.130 28.738 -0.893 0.000 0.915 244 Q HN 0.404 nan 8.270 nan 0.000 0.440 245 F N -1.809 118.135 119.950 -0.010 0.000 2.639 245 F HA 0.385 4.847 4.527 -0.109 0.000 0.302 245 F C 1.326 177.260 175.800 0.223 0.000 1.097 245 F CA 0.359 58.437 58.000 0.129 0.000 1.294 245 F CB 0.875 39.988 39.000 0.187 0.000 1.027 245 F HN 0.131 nan 8.300 nan 0.000 0.550 246 G N 0.023 108.974 108.800 0.252 0.000 2.284 246 G HA2 -0.315 3.579 3.960 -0.109 0.000 0.230 246 G HA3 -0.315 3.579 3.960 -0.109 0.000 0.230 246 G C 0.283 175.342 174.900 0.264 0.000 1.021 246 G CA 0.303 45.531 45.100 0.214 0.000 0.619 246 G HN 0.496 nan 8.290 nan 0.000 0.510 247 E N 0.000 120.513 120.200 0.522 0.000 2.725 247 E HA 0.000 4.285 4.350 -0.109 0.000 0.291 247 E CA 0.000 56.808 56.400 0.680 0.000 0.976 247 E CB 0.000 29.914 29.700 0.356 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440