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 1h8i_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 0.000 176.123 176.117 0.010 0.000 1.063 16 I CA 0.000 61.311 61.300 0.019 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 17 V N 5.862 125.795 119.914 0.031 0.000 2.509 17 V HA 0.380 4.486 4.120 -0.023 0.000 0.284 17 V C 0.953 177.066 176.094 0.032 0.000 1.047 17 V CA -0.241 62.075 62.300 0.026 0.000 0.952 17 V CB 1.124 32.972 31.823 0.042 0.000 0.988 17 V HN 0.854 nan 8.190 nan 0.000 0.469 18 E N 1.686 121.897 120.200 0.019 0.000 2.476 18 E HA -0.192 4.144 4.350 -0.023 0.000 0.251 18 E C 0.610 177.226 176.600 0.028 0.000 1.130 18 E CA 0.928 57.342 56.400 0.023 0.000 0.736 18 E CB -1.197 28.524 29.700 0.036 0.000 1.298 18 E HN 0.990 nan 8.360 nan 0.000 0.400 19 G N -0.681 108.127 108.800 0.013 0.000 2.849 19 G HA2 0.641 4.587 3.960 -0.023 0.000 0.174 19 G HA3 0.641 4.587 3.960 -0.023 0.000 0.174 19 G C -0.219 174.677 174.900 -0.006 0.000 1.370 19 G CA 0.167 45.271 45.100 0.008 0.000 1.040 19 G HN 0.120 nan 8.290 nan 0.000 0.582 20 S N -0.891 114.798 115.700 -0.018 0.000 2.607 20 S HA 0.439 4.895 4.470 -0.023 0.000 0.273 20 S C -1.737 172.842 174.600 -0.035 0.000 1.148 20 S CA -0.612 57.576 58.200 -0.020 0.000 0.833 20 S CB 1.875 65.069 63.200 -0.010 0.000 1.130 20 S HN 0.467 nan 8.310 nan 0.000 0.470 21 D N 2.210 122.597 120.400 -0.023 0.000 2.425 21 D HA 0.434 5.060 4.640 -0.023 0.000 0.247 21 D C 0.373 176.674 176.300 0.002 0.000 1.147 21 D CA 0.255 54.243 54.000 -0.019 0.000 0.879 21 D CB 0.622 41.432 40.800 0.017 0.000 1.179 21 D HN 0.656 nan 8.370 nan 0.000 0.456 22 A N 3.013 125.830 122.820 -0.004 0.000 2.448 22 A HA 0.081 4.387 4.320 -0.023 0.000 0.239 22 A C 0.603 178.241 177.584 0.090 0.000 1.080 22 A CA -0.089 51.957 52.037 0.014 0.000 0.779 22 A CB 0.192 19.186 19.000 -0.010 0.000 1.026 22 A HN 0.568 nan 8.150 nan 0.000 0.499 23 E N 0.240 120.436 120.200 -0.007 0.000 2.349 23 E HA 0.252 4.588 4.350 -0.023 0.000 0.262 23 E C -0.274 176.254 176.600 -0.121 0.000 1.088 23 E CA -0.676 55.695 56.400 -0.049 0.000 0.899 23 E CB 0.528 30.190 29.700 -0.063 0.000 1.044 23 E HN 0.458 nan 8.360 nan 0.000 0.420 24 I N 1.921 122.371 120.570 -0.200 0.000 2.668 24 I HA -0.002 4.154 4.170 -0.023 0.000 0.285 24 I C 1.434 177.486 176.117 -0.109 0.000 1.168 24 I CA 0.993 62.157 61.300 -0.227 0.000 1.424 24 I CB -0.488 37.408 38.000 -0.173 0.000 1.377 24 I HN 0.903 nan 8.210 nan 0.000 0.560 25 G N 5.497 114.256 108.800 -0.069 0.000 2.148 25 G HA2 -0.341 3.605 3.960 -0.023 0.000 0.254 25 G HA3 -0.341 3.605 3.960 -0.023 0.000 0.254 25 G C 0.965 175.701 174.900 -0.275 0.000 0.981 25 G CA 0.595 45.610 45.100 -0.142 0.000 0.670 25 G HN 0.614 nan 8.290 nan 0.000 0.528 26 M N -0.060 119.383 119.600 -0.262 0.000 2.254 26 M HA 0.200 4.666 4.480 -0.023 0.000 0.265 26 M C 1.441 177.383 176.300 -0.598 0.000 1.066 26 M CA 1.942 57.039 55.300 -0.339 0.000 1.123 26 M CB 0.258 32.721 32.600 -0.229 0.000 1.388 26 M HN 0.392 nan 8.290 nan 0.000 0.425 27 S N 0.457 115.770 115.700 -0.645 0.000 2.204 27 S HA 0.344 4.800 4.470 -0.023 0.000 0.147 27 S C -2.025 171.947 174.600 -1.046 0.000 1.711 27 S CA -1.339 56.240 58.200 -1.036 0.000 1.274 27 S CB 0.640 63.498 63.200 -0.570 0.000 1.257 27 S HN 0.209 nan 8.310 nan 0.000 0.404 28 P HA 0.058 nan 4.420 nan 0.000 0.233 28 P C 0.697 177.794 177.300 -0.338 0.000 1.167 28 P CA 0.321 63.071 63.100 -0.584 0.000 0.770 28 P CB -0.294 31.146 31.700 -0.434 0.000 0.837 29 W N -0.696 120.584 121.300 -0.034 0.000 3.256 29 W HA 0.398 5.046 4.660 -0.019 0.000 0.269 29 W C 0.614 177.151 176.519 0.031 0.000 1.310 29 W CA -0.663 56.675 57.345 -0.010 0.000 1.673 29 W CB -1.454 27.993 29.460 -0.022 0.000 1.115 29 W HN -0.139 nan 8.180 nan 0.000 0.686 30 Q N 1.948 121.760 119.800 0.020 0.000 2.311 30 Q HA 0.321 4.647 4.340 -0.023 0.000 0.272 30 Q C -0.790 175.346 176.000 0.227 0.000 1.012 30 Q CA 0.222 56.092 55.803 0.112 0.000 0.891 30 Q CB 0.971 29.671 28.738 -0.064 0.000 1.201 30 Q HN 0.104 nan 8.270 nan 0.000 0.391 31 V N 5.479 125.563 119.914 0.284 0.000 2.656 31 V HA 0.405 4.511 4.120 -0.023 0.000 0.307 31 V C -0.436 175.890 176.094 0.387 0.000 1.051 31 V CA -0.842 61.636 62.300 0.298 0.000 0.893 31 V CB 1.849 33.810 31.823 0.230 0.000 0.999 31 V HN 0.920 nan 8.190 nan 0.000 0.426 32 M N 5.425 125.213 119.600 0.312 0.000 2.157 32 M HA 0.549 5.015 4.480 -0.023 0.000 0.354 32 M C -1.430 174.969 176.300 0.165 0.000 1.170 32 M CA -0.465 54.967 55.300 0.220 0.000 1.060 32 M CB 0.904 33.388 32.600 -0.194 0.000 1.615 32 M HN 0.532 nan 8.290 nan 0.000 0.460 33 L N 5.941 127.274 121.223 0.184 0.000 2.265 33 L HA 0.423 4.749 4.340 -0.023 0.000 0.288 33 L C -1.096 175.890 176.870 0.194 0.000 1.058 33 L CA -0.250 54.685 54.840 0.159 0.000 0.809 33 L CB 0.712 42.843 42.059 0.120 0.000 1.179 33 L HN 0.705 nan 8.230 nan 0.000 0.429 34 F N 4.159 124.110 119.950 0.001 0.000 2.493 34 F HA 0.467 4.980 4.527 -0.024 0.000 0.329 34 F C 0.468 176.260 175.800 -0.013 0.000 1.126 34 F CA -0.665 57.323 58.000 -0.020 0.000 0.937 34 F CB 1.401 40.376 39.000 -0.042 0.000 1.146 34 F HN 0.443 nan 8.300 nan 0.000 0.442 35 R N 2.091 122.293 120.500 -0.496 0.000 2.811 35 R HA 0.305 4.631 4.340 -0.023 0.000 0.237 35 R C -0.318 175.645 176.300 -0.561 0.000 1.231 35 R CA -0.441 55.425 56.100 -0.390 0.000 1.070 35 R CB 0.685 30.809 30.300 -0.294 0.000 1.126 35 R HN 0.638 nan 8.270 nan 0.000 0.540 36 S N 1.485 117.098 115.700 -0.146 0.000 2.465 36 S HA 0.193 4.649 4.470 -0.023 0.000 0.280 36 S C -1.994 172.545 174.600 -0.101 0.000 1.232 36 S CA -1.473 56.661 58.200 -0.110 0.000 1.066 36 S CB 0.440 63.600 63.200 -0.066 0.000 0.929 36 S HN 0.315 nan 8.310 nan 0.000 0.494 37 P HA 0.108 nan 4.420 nan 0.000 0.272 37 P C -0.819 176.365 177.300 -0.194 0.000 1.230 37 P CA -0.327 62.708 63.100 -0.109 0.000 0.788 37 P CB 0.363 32.016 31.700 -0.079 0.000 0.949 38 Q N 1.422 121.111 119.800 -0.185 0.000 2.307 38 Q HA 0.156 4.482 4.340 -0.023 0.000 0.261 38 Q C 0.357 176.144 176.000 -0.355 0.000 1.051 38 Q CA 0.355 55.946 55.803 -0.354 0.000 0.911 38 Q CB 0.300 29.007 28.738 -0.051 0.000 1.227 38 Q HN 0.507 nan 8.270 nan 0.000 0.418 39 E N 1.722 121.548 120.200 -0.625 0.000 2.437 39 E HA 0.310 4.646 4.350 -0.023 0.000 0.280 39 E C -1.457 175.012 176.600 -0.219 0.000 1.044 39 E CA -1.053 55.190 56.400 -0.261 0.000 0.826 39 E CB 0.698 30.325 29.700 -0.122 0.000 1.358 39 E HN 0.285 nan 8.360 nan 0.000 0.459 40 L N 2.067 123.302 121.223 0.020 0.000 2.410 40 L HA 0.147 4.473 4.340 -0.023 0.000 0.273 40 L C 0.318 177.218 176.870 0.051 0.000 1.144 40 L CA -0.032 54.866 54.840 0.095 0.000 0.863 40 L CB 0.826 42.955 42.059 0.118 0.000 1.140 40 L HN 0.751 nan 8.230 nan 0.000 0.463 41 L N 4.005 125.263 121.223 0.059 0.000 2.425 41 L HA 0.529 4.856 4.340 -0.023 0.000 0.215 41 L C 0.455 177.371 176.870 0.076 0.000 1.065 41 L CA 0.332 55.197 54.840 0.042 0.000 0.842 41 L CB -0.043 42.020 42.059 0.006 0.000 1.033 41 L HN 0.656 nan 8.230 nan 0.000 0.474 42 c N -1.542 117.126 118.600 0.113 0.000 3.167 42 c HA 0.653 5.209 4.570 -0.023 0.000 0.348 42 c C 0.623 174.830 174.090 0.195 0.000 1.394 42 c CA -0.629 55.775 56.329 0.125 0.000 1.204 42 c CB 0.878 43.422 42.510 0.056 0.000 1.467 42 c HN 0.655 nan 8.230 nan 0.000 0.446 43 G N 0.036 108.955 108.800 0.198 0.000 2.532 43 G HA2 0.913 4.859 3.960 -0.023 0.000 0.291 43 G HA3 0.913 4.859 3.960 -0.023 0.000 0.291 43 G C -0.546 174.473 174.900 0.198 0.000 1.349 43 G CA 0.411 45.659 45.100 0.245 0.000 1.038 43 G HN 1.992 nan 8.290 nan 0.000 0.518 44 A N -1.619 121.329 122.820 0.213 0.000 2.452 44 A HA 0.710 5.016 4.320 -0.023 0.000 0.294 44 A C -0.473 177.245 177.584 0.223 0.000 1.010 44 A CA 0.228 52.385 52.037 0.200 0.000 0.613 44 A CB 0.522 19.636 19.000 0.191 0.000 1.363 44 A HN 2.187 nan 8.150 nan 0.000 0.463 45 S N -0.151 115.682 115.700 0.222 0.000 2.569 45 S HA 0.760 5.216 4.470 -0.023 0.000 0.280 45 S C -1.030 173.710 174.600 0.233 0.000 1.111 45 S CA -0.724 57.624 58.200 0.246 0.000 0.887 45 S CB 1.660 64.996 63.200 0.228 0.000 1.095 45 S HN 1.383 nan 8.310 nan 0.000 0.476 46 L N 3.236 124.610 121.223 0.252 0.000 2.260 46 L HA 0.488 4.814 4.340 -0.023 0.000 0.289 46 L C 0.267 177.245 176.870 0.179 0.000 1.057 46 L CA -0.647 54.324 54.840 0.218 0.000 0.811 46 L CB 0.855 43.035 42.059 0.201 0.000 1.184 46 L HN 0.978 nan 8.230 nan 0.000 0.429 47 I N 1.001 121.684 120.570 0.188 0.000 4.082 47 I HA 0.254 4.411 4.170 -0.023 0.000 0.337 47 I C 0.439 176.652 176.117 0.159 0.000 1.352 47 I CA -0.120 61.262 61.300 0.136 0.000 1.097 47 I CB 0.525 38.600 38.000 0.125 0.000 1.048 47 I HN 0.530 nan 8.210 nan 0.000 0.393 48 S N 0.464 116.308 115.700 0.240 0.000 2.683 48 S HA 0.167 4.623 4.470 -0.023 0.000 0.269 48 S C -0.206 174.630 174.600 0.393 0.000 1.165 48 S CA -0.001 58.383 58.200 0.307 0.000 0.840 48 S CB 0.842 64.236 63.200 0.323 0.000 1.169 48 S HN 0.255 nan 8.310 nan 0.000 0.490 49 D N -0.219 120.408 120.400 0.379 0.000 2.363 49 D HA 0.077 4.704 4.640 -0.023 0.000 0.220 49 D C 1.036 177.410 176.300 0.123 0.000 0.994 49 D CA 0.349 54.499 54.000 0.250 0.000 0.890 49 D CB -0.174 40.556 40.800 -0.117 0.000 0.906 49 D HN 0.529 nan 8.370 nan 0.000 0.530 50 R N -1.695 118.870 120.500 0.108 0.000 2.549 50 R HA 0.213 4.539 4.340 -0.023 0.000 0.361 50 R C -0.788 175.380 176.300 -0.220 0.000 0.969 50 R CA -0.375 55.669 56.100 -0.093 0.000 1.158 50 R CB 0.652 30.819 30.300 -0.222 0.000 1.456 50 R HN 0.035 nan 8.270 nan 0.000 0.540 51 W N 0.172 121.536 121.300 0.107 0.000 2.819 51 W HA 0.514 5.163 4.660 -0.018 0.000 0.337 51 W C -0.654 175.935 176.519 0.117 0.000 1.077 51 W CA -0.703 56.703 57.345 0.102 0.000 1.226 51 W CB 1.828 31.331 29.460 0.073 0.000 1.419 51 W HN -0.371 nan 8.180 nan 0.000 0.502 52 V N 4.232 124.380 119.914 0.389 0.000 2.656 52 V HA 0.458 4.564 4.120 -0.023 0.000 0.307 52 V C -1.011 175.265 176.094 0.302 0.000 1.051 52 V CA -1.057 61.416 62.300 0.289 0.000 0.893 52 V CB 1.717 33.669 31.823 0.216 0.000 0.999 52 V HN 0.356 nan 8.190 nan 0.000 0.426 53 L N 4.001 125.377 121.223 0.254 0.000 2.325 53 L HA 0.909 5.235 4.340 -0.023 0.000 0.278 53 L C -0.041 176.955 176.870 0.210 0.000 1.023 53 L CA 0.927 55.912 54.840 0.241 0.000 0.811 53 L CB 1.911 44.099 42.059 0.215 0.000 1.249 53 L HN 0.870 nan 8.230 nan 0.000 0.431 54 T N 2.619 117.289 114.554 0.194 0.000 2.645 54 T HA 0.796 5.132 4.350 -0.023 0.000 0.300 54 T C -1.476 173.282 174.700 0.096 0.000 1.210 54 T CA -0.045 62.138 62.100 0.138 0.000 1.034 54 T CB 1.043 69.978 68.868 0.111 0.000 1.537 54 T HN 0.880 nan 8.240 nan 0.000 0.492 55 A N 0.657 123.488 122.820 0.017 0.000 2.309 55 A HA 0.725 5.031 4.320 -0.023 0.000 0.298 55 A C 1.500 178.990 177.584 -0.156 0.000 1.165 55 A CA 0.270 52.279 52.037 -0.048 0.000 0.821 55 A CB 0.335 19.277 19.000 -0.096 0.000 1.102 55 A HN 1.221 nan 8.150 nan 0.000 0.500 56 A N 1.502 124.171 122.820 -0.251 0.000 1.948 56 A HA -0.220 4.086 4.320 -0.023 0.000 0.220 56 A C 1.827 179.186 177.584 -0.375 0.000 1.177 56 A CA 1.989 53.746 52.037 -0.467 0.000 0.636 56 A CB -1.041 17.270 19.000 -1.149 0.000 0.815 56 A HN 1.128 nan 8.150 nan 0.000 0.449 57 H N -1.711 117.216 119.070 -0.238 0.000 2.546 57 H HA -0.047 4.493 4.556 -0.025 0.000 0.277 57 H C 1.762 177.117 175.328 0.044 0.000 1.004 57 H CA 1.258 57.331 56.048 0.042 0.000 1.231 57 H CB -0.759 29.122 29.762 0.198 0.000 1.382 57 H HN 0.430 nan 8.280 nan 0.000 0.580 58 c N 1.175 119.516 118.600 -0.431 0.000 2.432 58 c HA 0.133 4.689 4.570 -0.023 0.000 0.280 58 c C 1.518 175.563 174.090 -0.075 0.000 1.353 58 c CA 0.060 56.252 56.329 -0.229 0.000 1.766 58 c CB -0.756 41.644 42.510 -0.184 0.000 1.924 58 c HN 0.359 nan 8.230 nan 0.000 0.509 59 L N -0.688 120.500 121.223 -0.058 0.000 2.332 59 L HA 0.431 4.757 4.340 -0.023 0.000 0.269 59 L C 0.414 177.277 176.870 -0.011 0.000 1.016 59 L CA -0.072 54.754 54.840 -0.025 0.000 0.809 59 L CB 1.063 43.113 42.059 -0.015 0.000 1.280 59 L HN -0.079 nan 8.230 nan 0.000 0.447 60 T N -1.470 113.063 114.554 -0.035 0.000 2.897 60 T HA 0.145 4.482 4.350 -0.023 0.000 0.278 60 T C 1.069 175.746 174.700 -0.038 0.000 0.981 60 T CA -0.483 61.593 62.100 -0.040 0.000 0.973 60 T CB 0.863 69.707 68.868 -0.040 0.000 1.092 60 T HN 0.680 nan 8.240 nan 0.000 0.543 61 E N 1.491 121.663 120.200 -0.047 0.000 2.070 61 E HA -0.208 4.128 4.350 -0.023 0.000 0.197 61 E C 1.667 178.249 176.600 -0.030 0.000 1.004 61 E CA 1.245 57.619 56.400 -0.044 0.000 0.805 61 E CB -0.337 29.325 29.700 -0.063 0.000 0.744 61 E HN 0.536 nan 8.360 nan 0.000 0.451 62 N N 1.118 119.799 118.700 -0.031 0.000 2.453 62 N HA -0.099 4.627 4.740 -0.023 0.000 0.183 62 N C 0.977 176.474 175.510 -0.022 0.000 1.041 62 N CA 0.756 53.792 53.050 -0.024 0.000 0.900 62 N CB -0.066 38.405 38.487 -0.026 0.000 0.961 62 N HN 0.190 nan 8.380 nan 0.000 0.443 63 D N -0.020 120.365 120.400 -0.026 0.000 2.323 63 D HA 0.078 4.704 4.640 -0.023 0.000 0.209 63 D C 0.296 176.577 176.300 -0.032 0.000 0.973 63 D CA 0.458 54.438 54.000 -0.033 0.000 0.874 63 D CB 0.502 41.279 40.800 -0.038 0.000 0.930 63 D HN 0.139 nan 8.370 nan 0.000 0.521 64 L N -0.433 120.784 121.223 -0.009 0.000 2.303 64 L HA 0.457 4.783 4.340 -0.023 0.000 0.256 64 L C -0.700 176.203 176.870 0.055 0.000 1.034 64 L CA -0.888 53.961 54.840 0.014 0.000 0.832 64 L CB 1.633 43.709 42.059 0.028 0.000 1.403 64 L HN -0.290 nan 8.230 nan 0.000 0.419 65 L N 0.061 121.353 121.223 0.116 0.000 2.333 65 L HA 0.682 5.008 4.340 -0.023 0.000 0.263 65 L C -0.839 176.110 176.870 0.132 0.000 1.014 65 L CA -0.643 54.273 54.840 0.127 0.000 0.820 65 L CB 2.364 44.532 42.059 0.182 0.000 1.352 65 L HN 0.176 nan 8.230 nan 0.000 0.421 66 V N 2.566 122.537 119.914 0.096 0.000 2.398 66 V HA 0.534 4.640 4.120 -0.023 0.000 0.286 66 V C -0.236 175.901 176.094 0.071 0.000 1.026 66 V CA -0.674 61.684 62.300 0.098 0.000 0.868 66 V CB 1.595 33.474 31.823 0.094 0.000 0.982 66 V HN 0.604 nan 8.190 nan 0.000 0.443 67 R N 6.041 126.571 120.500 0.050 0.000 2.343 67 R HA 0.689 5.015 4.340 -0.023 0.000 0.320 67 R C -1.080 175.249 176.300 0.048 0.000 0.956 67 R CA -0.429 55.667 56.100 -0.007 0.000 0.836 67 R CB 1.686 31.900 30.300 -0.143 0.000 1.151 67 R HN 0.576 nan 8.270 nan 0.000 0.450 68 I N 0.629 121.239 120.570 0.066 0.000 2.530 68 I HA 0.410 4.566 4.170 -0.023 0.000 0.297 68 I C 0.932 177.105 176.117 0.094 0.000 1.011 68 I CA -0.642 60.725 61.300 0.111 0.000 1.107 68 I CB 2.135 40.210 38.000 0.126 0.000 1.285 68 I HN 0.894 nan 8.210 nan 0.000 0.436 69 G N 3.454 112.326 108.800 0.120 0.000 2.137 69 G HA2 -0.214 3.732 3.960 -0.023 0.000 0.237 69 G HA3 -0.214 3.732 3.960 -0.023 0.000 0.237 69 G C 0.070 175.020 174.900 0.083 0.000 1.002 69 G CA -0.311 44.857 45.100 0.114 0.000 0.702 69 G HN 0.603 nan 8.290 nan 0.000 0.515 70 K N -1.374 119.113 120.400 0.145 0.000 2.107 70 K HA 0.605 4.911 4.320 -0.023 0.000 0.251 70 K C 0.781 177.595 176.600 0.356 0.000 1.012 70 K CA -0.218 56.160 56.287 0.151 0.000 0.920 70 K CB 1.077 33.585 32.500 0.013 0.000 1.033 70 K HN 0.347 nan 8.250 nan 0.000 0.478 71 H N -0.571 118.604 119.070 0.174 0.000 2.010 71 H HA 0.118 4.660 4.556 -0.023 0.000 0.175 71 H C 0.079 175.586 175.328 0.299 0.000 0.966 71 H CA 0.210 56.387 56.048 0.215 0.000 1.080 71 H CB 0.136 29.923 29.762 0.042 0.000 1.072 71 H HN 0.486 nan 8.280 nan 0.000 0.373 72 S N 0.773 116.516 115.700 0.070 0.000 2.558 72 S HA -0.019 4.437 4.470 -0.023 0.000 0.288 72 S C 1.537 176.070 174.600 -0.111 0.000 1.318 72 S CA 0.253 58.439 58.200 -0.023 0.000 1.056 72 S CB 0.611 63.791 63.200 -0.032 0.000 0.853 72 S HN 0.550 nan 8.310 nan 0.000 0.505 73 R N 2.324 122.738 120.500 -0.143 0.000 2.057 73 R HA -0.028 4.298 4.340 -0.023 0.000 0.229 73 R C 1.959 178.053 176.300 -0.345 0.000 1.136 73 R CA 1.918 57.758 56.100 -0.434 0.000 0.952 73 R CB -0.789 29.437 30.300 -0.123 0.000 0.848 73 R HN 0.697 nan 8.270 nan 0.000 0.430 74 T N 0.198 114.654 114.554 -0.163 0.000 3.037 74 T HA 0.196 4.532 4.350 -0.023 0.000 0.252 74 T C 0.102 174.751 174.700 -0.086 0.000 1.073 74 T CA -0.057 61.984 62.100 -0.099 0.000 1.091 74 T CB 0.223 69.068 68.868 -0.039 0.000 0.935 74 T HN 0.198 nan 8.240 nan 0.000 0.488 75 R N 0.469 120.917 120.500 -0.087 0.000 2.490 75 R HA 0.387 4.713 4.340 -0.023 0.000 0.278 75 R C -0.266 175.997 176.300 -0.062 0.000 1.069 75 R CA -0.557 55.511 56.100 -0.054 0.000 1.080 75 R CB 0.599 30.870 30.300 -0.047 0.000 1.030 75 R HN 0.212 nan 8.270 nan 0.000 0.491 76 Y N 1.315 121.540 120.300 -0.126 0.000 2.561 76 Y HA 0.356 4.892 4.550 -0.024 0.000 0.422 76 Y C -0.190 175.644 175.900 -0.110 0.000 1.402 76 Y CA -0.756 57.261 58.100 -0.139 0.000 1.876 76 Y CB 0.722 39.112 38.460 -0.116 0.000 1.768 76 Y HN 0.472 nan 8.280 nan 0.000 0.631 77 R N 1.062 121.143 120.500 -0.698 0.000 2.563 77 R HA 0.226 4.552 4.340 -0.023 0.000 0.262 77 R C -0.982 175.152 176.300 -0.277 0.000 1.128 77 R CA 0.154 55.949 56.100 -0.509 0.000 0.969 77 R CB 0.317 30.509 30.300 -0.180 0.000 1.251 77 R HN 0.964 nan 8.270 nan 0.000 0.442 78 N N 2.544 121.131 118.700 -0.189 0.000 2.948 78 N HA -0.228 4.498 4.740 -0.023 0.000 0.239 78 N C 0.236 175.673 175.510 -0.122 0.000 0.954 78 N CA 1.254 54.242 53.050 -0.104 0.000 0.941 78 N CB -0.647 37.796 38.487 -0.073 0.000 1.101 78 N HN 0.536 nan 8.380 nan 0.000 0.579 79 I N 0.074 120.522 120.570 -0.204 0.000 3.746 79 I HA 0.009 4.165 4.170 -0.023 0.000 0.262 79 I C 0.930 176.956 176.117 -0.151 0.000 1.153 79 I CA -0.138 61.015 61.300 -0.245 0.000 1.395 79 I CB 0.240 37.972 38.000 -0.447 0.000 1.589 79 I HN 0.147 nan 8.210 nan 0.000 0.441 80 E N 3.251 123.326 120.200 -0.208 0.000 2.374 80 E HA 0.261 4.598 4.350 -0.023 0.000 0.260 80 E C -0.789 175.783 176.600 -0.047 0.000 1.101 80 E CA -0.446 55.883 56.400 -0.117 0.000 0.907 80 E CB 0.921 30.524 29.700 -0.162 0.000 1.014 80 E HN -0.081 nan 8.360 nan 0.000 0.427 81 K N 2.631 123.041 120.400 0.017 0.000 2.345 81 K HA 0.452 4.758 4.320 -0.023 0.000 0.255 81 K C -0.682 175.949 176.600 0.053 0.000 0.934 81 K CA -0.621 55.696 56.287 0.050 0.000 0.801 81 K CB 1.693 34.234 32.500 0.069 0.000 1.137 81 K HN 0.573 nan 8.250 nan 0.000 0.424 82 I N 1.837 122.444 120.570 0.061 0.000 2.354 82 I HA 0.261 4.417 4.170 -0.023 0.000 0.292 82 I C -0.143 175.998 176.117 0.040 0.000 0.989 82 I CA -0.480 60.847 61.300 0.045 0.000 1.188 82 I CB 1.745 39.769 38.000 0.039 0.000 1.342 82 I HN 0.340 nan 8.210 nan 0.000 0.457 83 S N 6.717 122.442 115.700 0.041 0.000 2.536 83 S HA 0.641 5.097 4.470 -0.023 0.000 0.298 83 S C -0.356 174.261 174.600 0.029 0.000 1.083 83 S CA -0.792 57.428 58.200 0.033 0.000 0.995 83 S CB 2.220 65.441 63.200 0.036 0.000 1.058 83 S HN 0.464 nan 8.310 nan 0.000 0.488 84 M N 2.236 121.843 119.600 0.011 0.000 2.409 84 M HA 0.460 4.926 4.480 -0.023 0.000 0.329 84 M C -0.851 175.442 176.300 -0.012 0.000 1.180 84 M CA -0.492 54.810 55.300 0.004 0.000 1.053 84 M CB 0.680 33.277 32.600 -0.005 0.000 1.586 84 M HN 0.375 nan 8.290 nan 0.000 0.461 85 L N 1.325 122.540 121.223 -0.014 0.000 2.312 85 L HA 0.233 4.559 4.340 -0.023 0.000 0.281 85 L C 1.118 177.953 176.870 -0.058 0.000 1.070 85 L CA -0.047 54.773 54.840 -0.034 0.000 0.805 85 L CB 1.140 43.186 42.059 -0.022 0.000 1.174 85 L HN 0.848 nan 8.230 nan 0.000 0.434 86 E N 2.111 122.260 120.200 -0.086 0.000 2.102 86 E HA -0.018 4.319 4.350 -0.023 0.000 0.190 86 E C -0.034 176.495 176.600 -0.118 0.000 0.971 86 E CA 0.584 56.928 56.400 -0.094 0.000 0.821 86 E CB 0.682 30.316 29.700 -0.109 0.000 0.777 86 E HN 0.454 nan 8.360 nan 0.000 0.460 87 K N 0.011 120.324 120.400 -0.145 0.000 2.589 87 K HA 0.344 4.650 4.320 -0.023 0.000 0.265 87 K C -1.934 174.499 176.600 -0.278 0.000 0.935 87 K CA -0.284 55.844 56.287 -0.265 0.000 0.850 87 K CB 1.137 33.411 32.500 -0.376 0.000 1.372 87 K HN -0.006 nan 8.250 nan 0.000 0.420 88 I N 4.054 124.426 120.570 -0.329 0.000 2.437 88 I HA 0.423 4.579 4.170 -0.023 0.000 0.298 88 I C -0.908 175.014 176.117 -0.325 0.000 0.984 88 I CA -0.847 60.358 61.300 -0.159 0.000 1.214 88 I CB 1.065 39.028 38.000 -0.063 0.000 1.365 88 I HN 0.538 nan 8.210 nan 0.000 0.469 89 Y N 6.149 126.560 120.300 0.184 0.000 2.332 89 Y HA 0.467 5.002 4.550 -0.024 0.000 0.326 89 Y C -0.269 175.854 175.900 0.371 0.000 0.978 89 Y CA -0.859 57.395 58.100 0.257 0.000 1.205 89 Y CB 1.051 39.685 38.460 0.290 0.000 1.131 89 Y HN 0.186 nan 8.280 nan 0.000 0.462 90 I N 2.799 123.598 120.570 0.381 0.000 2.488 90 I HA 0.148 4.304 4.170 -0.023 0.000 0.299 90 I C 0.632 176.840 176.117 0.151 0.000 0.984 90 I CA -0.769 60.672 61.300 0.235 0.000 1.250 90 I CB 0.954 39.046 38.000 0.152 0.000 1.389 90 I HN 0.661 nan 8.210 nan 0.000 0.488 91 H N 7.789 126.644 119.070 -0.359 0.000 3.034 91 H HA 0.034 4.578 4.556 -0.020 0.000 0.324 91 H C -1.607 173.617 175.328 -0.173 0.000 1.015 91 H CA -0.661 54.934 56.048 -0.755 0.000 1.429 91 H CB 1.308 30.545 29.762 -0.874 0.000 1.429 91 H HN 0.293 nan 8.280 nan 0.000 0.585 92 P HA -0.036 nan 4.420 nan 0.000 0.229 92 P C 0.376 177.800 177.300 0.207 0.000 1.160 92 P CA 1.034 64.200 63.100 0.111 0.000 0.777 92 P CB 0.333 32.076 31.700 0.071 0.000 0.814 93 R N -1.259 119.487 120.500 0.410 0.000 2.633 93 R HA 0.146 4.472 4.340 -0.023 0.000 0.348 93 R C 0.085 176.433 176.300 0.080 0.000 1.100 93 R CA -0.738 55.471 56.100 0.180 0.000 1.068 93 R CB -0.464 29.906 30.300 0.118 0.000 1.351 93 R HN 0.102 nan 8.270 nan 0.000 0.575 94 Y N 2.373 122.688 120.300 0.025 0.000 2.721 94 Y HA -0.070 4.462 4.550 -0.030 0.000 0.329 94 Y C 0.050 175.942 175.900 -0.013 0.000 1.211 94 Y CA -0.449 57.645 58.100 -0.011 0.000 1.512 94 Y CB 0.128 38.643 38.460 0.091 0.000 1.249 94 Y HN -0.042 nan 8.280 nan 0.000 0.549 95 N N 8.581 127.098 118.700 -0.305 0.000 2.949 95 N HA 0.043 4.769 4.740 -0.023 0.000 0.243 95 N C -0.401 174.741 175.510 -0.614 0.000 1.113 95 N CA -0.621 52.128 53.050 -0.500 0.000 0.980 95 N CB -0.201 38.110 38.487 -0.294 0.000 1.256 95 N HN 0.792 nan 8.380 nan 0.000 0.508 96 W N 3.448 124.233 121.300 -0.859 0.000 2.423 96 W HA 0.194 4.843 4.660 -0.019 0.000 0.447 96 W C 0.883 177.217 176.519 -0.308 0.000 0.711 96 W CA -0.619 56.360 57.345 -0.610 0.000 2.283 96 W CB -0.824 28.306 29.460 -0.550 0.000 0.914 96 W HN 0.514 nan 8.180 nan 0.000 0.641 97 E N 3.144 123.158 120.200 -0.310 0.000 2.239 97 E HA -0.367 3.969 4.350 -0.023 0.000 0.240 97 E C 1.186 177.615 176.600 -0.285 0.000 1.079 97 E CA 3.095 59.340 56.400 -0.259 0.000 0.991 97 E CB -0.243 29.308 29.700 -0.248 0.000 0.863 97 E HN 0.434 nan 8.360 nan 0.000 0.491 98 N N -0.790 117.732 118.700 -0.296 0.000 2.240 98 N HA 0.061 4.787 4.740 -0.023 0.000 0.240 98 N C 0.177 175.477 175.510 -0.349 0.000 1.277 98 N CA 0.185 52.998 53.050 -0.394 0.000 0.873 98 N CB 0.028 38.314 38.487 -0.336 0.000 1.222 98 N HN 0.377 nan 8.380 nan 0.000 0.507 99 L N -0.172 120.939 121.223 -0.187 0.000 3.843 99 L HA -0.239 4.088 4.340 -0.023 0.000 0.411 99 L C -0.516 176.430 176.870 0.127 0.000 1.205 99 L CA 0.672 55.544 54.840 0.053 0.000 0.945 99 L CB -1.703 40.390 42.059 0.057 0.000 1.929 99 L HN 0.257 nan 8.230 nan 0.000 0.934 100 D N 1.459 121.871 120.400 0.019 0.000 2.443 100 D HA 0.187 4.813 4.640 -0.023 0.000 0.239 100 D C 0.892 177.224 176.300 0.053 0.000 1.136 100 D CA 0.369 54.386 54.000 0.029 0.000 0.879 100 D CB 0.453 41.222 40.800 -0.052 0.000 1.195 100 D HN 0.209 nan 8.370 nan 0.000 0.443 101 R N 1.655 122.154 120.500 -0.002 0.000 3.261 101 R HA -0.202 4.124 4.340 -0.023 0.000 0.257 101 R C -0.808 175.494 176.300 0.004 0.000 1.014 101 R CA 0.428 56.450 56.100 -0.131 0.000 0.681 101 R CB -1.676 28.339 30.300 -0.475 0.000 1.155 101 R HN 0.430 nan 8.270 nan 0.000 0.424 102 D N 1.485 121.944 120.400 0.099 0.000 2.517 102 D HA 0.355 4.982 4.640 -0.023 0.000 0.220 102 D C -0.239 176.051 176.300 -0.016 0.000 1.158 102 D CA 0.027 54.071 54.000 0.073 0.000 0.992 102 D CB 0.145 41.094 40.800 0.248 0.000 1.058 102 D HN 0.406 nan 8.370 nan 0.000 0.516 103 I N 1.110 121.608 120.570 -0.119 0.000 2.752 103 I HA 0.664 4.820 4.170 -0.023 0.000 0.295 103 I C -1.841 174.266 176.117 -0.016 0.000 1.219 103 I CA -0.557 60.738 61.300 -0.008 0.000 1.030 103 I CB 1.728 39.769 38.000 0.067 0.000 1.259 103 I HN 0.277 nan 8.210 nan 0.000 0.423 104 A N 7.092 130.013 122.820 0.169 0.000 2.572 104 A HA 0.829 5.135 4.320 -0.023 0.000 0.295 104 A C -2.062 175.786 177.584 0.439 0.000 1.072 104 A CA -0.545 51.683 52.037 0.318 0.000 0.691 104 A CB 1.739 20.828 19.000 0.149 0.000 1.291 104 A HN 0.635 nan 8.150 nan 0.000 0.404 105 L N 0.948 122.508 121.223 0.561 0.000 2.330 105 L HA 0.739 5.065 4.340 -0.023 0.000 0.271 105 L C -0.429 176.760 176.870 0.532 0.000 1.013 105 L CA -0.435 54.704 54.840 0.499 0.000 0.816 105 L CB 2.025 44.324 42.059 0.401 0.000 1.287 105 L HN 0.754 nan 8.230 nan 0.000 0.435 106 M N 2.700 122.586 119.600 0.477 0.000 2.263 106 M HA 0.389 4.855 4.480 -0.023 0.000 0.295 106 M C -0.896 175.501 176.300 0.163 0.000 1.028 106 M CA -0.535 54.942 55.300 0.294 0.000 0.921 106 M CB 2.347 35.050 32.600 0.172 0.000 1.601 106 M HN 0.355 nan 8.290 nan 0.000 0.440 107 K N 4.242 124.586 120.400 -0.093 0.000 2.183 107 K HA 0.666 4.972 4.320 -0.023 0.000 0.274 107 K C -1.305 175.101 176.600 -0.323 0.000 1.009 107 K CA -0.512 55.398 56.287 -0.627 0.000 0.888 107 K CB 1.058 33.030 32.500 -0.879 0.000 1.078 107 K HN 0.748 nan 8.250 nan 0.000 0.459 108 L N 4.325 125.364 121.223 -0.306 0.000 2.418 108 L HA 0.222 4.548 4.340 -0.023 0.000 0.265 108 L C 1.366 178.149 176.870 -0.144 0.000 1.143 108 L CA -0.536 54.213 54.840 -0.150 0.000 0.809 108 L CB 0.910 42.917 42.059 -0.086 0.000 1.124 108 L HN 0.790 nan 8.230 nan 0.000 0.456 109 K N 0.652 121.000 120.400 -0.085 0.000 2.097 109 K HA -0.008 4.298 4.320 -0.023 0.000 0.205 109 K C -0.007 176.555 176.600 -0.063 0.000 1.050 109 K CA 1.265 57.510 56.287 -0.070 0.000 0.938 109 K CB 0.168 32.641 32.500 -0.045 0.000 0.718 109 K HN 0.478 nan 8.250 nan 0.000 0.442 110 K N 0.347 120.715 120.400 -0.054 0.000 2.435 110 K HA 0.303 4.609 4.320 -0.023 0.000 0.251 110 K C -2.806 173.767 176.600 -0.046 0.000 0.954 110 K CA -2.258 54.001 56.287 -0.045 0.000 0.820 110 K CB 1.955 34.438 32.500 -0.028 0.000 1.292 110 K HN -0.189 nan 8.250 nan 0.000 0.436 111 P HA -0.015 nan 4.420 nan 0.000 0.268 111 P C -0.308 176.969 177.300 -0.038 0.000 1.204 111 P CA -0.371 62.697 63.100 -0.053 0.000 0.768 111 P CB 0.608 32.261 31.700 -0.078 0.000 0.842 112 V N 0.366 120.278 119.914 -0.004 0.000 2.509 112 V HA 0.701 4.807 4.120 -0.023 0.000 0.284 112 V C 0.206 176.287 176.094 -0.021 0.000 1.047 112 V CA -1.124 61.200 62.300 0.040 0.000 0.952 112 V CB 0.670 32.572 31.823 0.132 0.000 0.988 112 V HN 0.669 nan 8.190 nan 0.000 0.469 113 A N 4.960 127.780 122.820 0.001 0.000 2.401 113 A HA 0.688 4.994 4.320 -0.023 0.000 0.259 113 A C -0.215 177.460 177.584 0.152 0.000 1.103 113 A CA -0.357 51.654 52.037 -0.043 0.000 0.789 113 A CB -0.183 18.814 19.000 -0.003 0.000 1.035 113 A HN 0.718 nan 8.150 nan 0.000 0.491 114 F N 1.506 121.481 119.950 0.042 0.000 2.410 114 F HA 0.519 5.032 4.527 -0.023 0.000 0.334 114 F C 1.294 177.135 175.800 0.067 0.000 1.134 114 F CA -0.145 57.892 58.000 0.061 0.000 1.227 114 F CB 0.895 39.930 39.000 0.058 0.000 1.194 114 F HN 0.775 nan 8.300 nan 0.000 0.571 115 S N -0.422 115.437 115.700 0.265 0.000 2.843 115 S HA 0.343 4.799 4.470 -0.023 0.000 0.301 115 S C 0.125 174.705 174.600 -0.033 0.000 1.206 115 S CA -0.694 57.576 58.200 0.116 0.000 0.875 115 S CB 1.158 64.447 63.200 0.148 0.000 1.248 115 S HN 0.329 nan 8.310 nan 0.000 0.555 116 D N -0.004 120.230 120.400 -0.277 0.000 2.263 116 D HA 0.063 4.689 4.640 -0.023 0.000 0.208 116 D C 0.789 176.671 176.300 -0.697 0.000 0.971 116 D CA 1.477 55.122 54.000 -0.592 0.000 0.867 116 D CB -0.271 39.945 40.800 -0.974 0.000 0.929 116 D HN 0.587 nan 8.370 nan 0.000 0.492 117 Y N -0.714 119.565 120.300 -0.034 0.000 2.442 117 Y HA 0.367 4.903 4.550 -0.024 0.000 0.250 117 Y C 0.693 176.563 175.900 -0.050 0.000 1.113 117 Y CA -0.196 57.866 58.100 -0.064 0.000 1.273 117 Y CB 0.864 39.296 38.460 -0.046 0.000 1.138 117 Y HN -0.197 nan 8.280 nan 0.000 0.522 118 I N 0.527 121.157 120.570 0.099 0.000 2.468 118 I HA 0.336 4.492 4.170 -0.023 0.000 0.284 118 I C -1.252 174.883 176.117 0.031 0.000 1.038 118 I CA -0.466 60.895 61.300 0.101 0.000 1.083 118 I CB 1.450 39.566 38.000 0.192 0.000 1.223 118 I HN 0.057 nan 8.210 nan 0.000 0.443 119 H N 7.204 126.158 119.070 -0.194 0.000 3.085 119 H HA 0.449 4.991 4.556 -0.023 0.000 0.356 119 H C -2.952 172.278 175.328 -0.164 0.000 1.178 119 H CA -1.062 54.752 56.048 -0.390 0.000 1.214 119 H CB 3.176 32.817 29.762 -0.202 0.000 1.881 119 H HN 0.196 nan 8.280 nan 0.000 0.538 120 P HA 0.136 nan 4.420 nan 0.000 0.282 120 P C -0.659 176.698 177.300 0.095 0.000 1.249 120 P CA -0.394 62.620 63.100 -0.144 0.000 0.806 120 P CB 1.968 33.511 31.700 -0.261 0.000 0.984 121 V N 2.776 122.672 119.914 -0.031 0.000 2.904 121 V HA 0.207 4.314 4.120 -0.023 0.000 0.305 121 V C 0.044 175.960 176.094 -0.298 0.000 1.067 121 V CA -0.324 61.669 62.300 -0.511 0.000 1.044 121 V CB 1.080 32.269 31.823 -1.057 0.000 1.050 121 V HN 0.698 nan 8.190 nan 0.000 0.475 122 C N 5.293 124.362 119.300 -0.386 0.000 2.534 122 C HA 0.499 4.945 4.460 -0.023 0.000 0.385 122 C C 0.146 175.104 174.990 -0.054 0.000 1.264 122 C CA -0.830 58.020 59.018 -0.280 0.000 2.342 122 C CB -0.006 27.324 27.740 -0.684 0.000 2.564 122 C HN 0.707 nan 8.230 nan 0.000 0.603 123 L N 4.162 125.446 121.223 0.103 0.000 2.325 123 L HA 0.436 4.762 4.340 -0.023 0.000 0.278 123 L C -1.921 175.166 176.870 0.361 0.000 1.023 123 L CA -1.480 53.489 54.840 0.214 0.000 0.811 123 L CB 1.275 43.425 42.059 0.151 0.000 1.249 123 L HN 0.458 nan 8.230 nan 0.000 0.431 124 P HA 0.070 nan 4.420 nan 0.000 0.271 124 P C -1.435 175.958 177.300 0.155 0.000 1.218 124 P CA -0.304 62.875 63.100 0.132 0.000 0.780 124 P CB 0.865 32.598 31.700 0.055 0.000 0.901 125 D N 0.288 120.659 120.400 -0.049 0.000 2.487 125 D HA 0.243 4.869 4.640 -0.023 0.000 0.262 125 D C 1.472 177.466 176.300 -0.511 0.000 1.130 125 D CA -0.923 53.050 54.000 -0.046 0.000 1.038 125 D CB 0.857 41.640 40.800 -0.028 0.000 1.142 125 D HN 0.205 nan 8.370 nan 0.000 0.575 126 R N -0.345 119.799 120.500 -0.594 0.000 2.103 126 R HA -0.191 4.135 4.340 -0.023 0.000 0.242 126 R C 1.484 177.430 176.300 -0.591 0.000 1.142 126 R CA 1.650 57.154 56.100 -0.993 0.000 0.960 126 R CB -0.141 29.961 30.300 -0.330 0.000 0.858 126 R HN 0.577 nan 8.270 nan 0.000 0.439 127 E N 0.052 120.042 120.200 -0.350 0.000 2.107 127 E HA -0.059 4.277 4.350 -0.023 0.000 0.191 127 E C 0.482 176.903 176.600 -0.298 0.000 0.982 127 E CA 0.780 57.023 56.400 -0.261 0.000 0.809 127 E CB -0.912 28.684 29.700 -0.173 0.000 0.756 127 E HN 0.146 nan 8.360 nan 0.000 0.459 128 T N 2.884 117.218 114.554 -0.367 0.000 2.738 128 T HA 0.154 4.490 4.350 -0.023 0.000 0.277 128 T C 1.181 175.660 174.700 -0.368 0.000 0.981 128 T CA 0.633 62.470 62.100 -0.439 0.000 1.211 128 T CB 0.004 68.484 68.868 -0.646 0.000 0.932 128 T HN 0.270 nan 8.240 nan 0.000 0.522 129 L N 0.961 122.090 121.223 -0.157 0.000 2.462 129 L HA -0.155 4.172 4.340 -0.023 0.000 0.463 129 L C 0.690 177.423 176.870 -0.228 0.000 0.716 129 L CA 0.554 55.352 54.840 -0.069 0.000 2.997 129 L CB -1.034 40.990 42.059 -0.059 0.000 0.811 129 L HN 0.520 nan 8.230 nan 0.000 0.710 130 L N 2.755 123.786 121.223 -0.320 0.000 2.384 130 L HA 0.203 4.529 4.340 -0.023 0.000 0.258 130 L C 0.282 176.900 176.870 -0.421 0.000 1.266 130 L CA 0.570 55.162 54.840 -0.413 0.000 1.162 130 L CB 0.080 41.878 42.059 -0.434 0.000 1.375 130 L HN 0.218 nan 8.230 nan 0.000 0.420 131 Q N 1.295 120.781 119.800 -0.523 0.000 2.397 131 Q HA 0.581 4.907 4.340 -0.023 0.000 0.275 131 Q C -0.362 175.424 176.000 -0.357 0.000 1.090 131 Q CA -0.892 54.590 55.803 -0.536 0.000 0.809 131 Q CB 2.814 30.969 28.738 -0.972 0.000 1.362 131 Q HN 0.519 nan 8.270 nan 0.000 0.431 132 A N 0.536 123.222 122.820 -0.225 0.000 2.540 132 A HA 0.428 4.735 4.320 -0.023 0.000 0.239 132 A C 1.203 178.773 177.584 -0.024 0.000 1.061 132 A CA 1.207 53.173 52.037 -0.118 0.000 0.758 132 A CB -0.601 18.340 19.000 -0.097 0.000 0.991 132 A HN 1.067 nan 8.150 nan 0.000 0.502 133 G N 0.491 109.308 108.800 0.028 0.000 2.268 133 G HA2 -0.246 3.700 3.960 -0.023 0.000 0.240 133 G HA3 -0.246 3.700 3.960 -0.023 0.000 0.240 133 G C 0.133 175.152 174.900 0.198 0.000 1.010 133 G CA 0.469 45.630 45.100 0.102 0.000 0.618 133 G HN 0.802 nan 8.290 nan 0.000 0.516 134 Y N 2.027 122.291 120.300 -0.060 0.000 2.425 134 Y HA 0.525 5.063 4.550 -0.019 0.000 0.331 134 Y C 1.196 177.072 175.900 -0.039 0.000 1.157 134 Y CA -0.420 57.646 58.100 -0.057 0.000 1.372 134 Y CB 0.632 39.044 38.460 -0.079 0.000 1.253 134 Y HN 0.138 nan 8.280 nan 0.000 0.536 135 K N 1.711 122.145 120.400 0.058 0.000 2.110 135 K HA 0.650 4.956 4.320 -0.023 0.000 0.263 135 K C 0.323 176.902 176.600 -0.035 0.000 0.975 135 K CA -0.552 55.742 56.287 0.012 0.000 0.895 135 K CB 1.418 33.904 32.500 -0.024 0.000 1.060 135 K HN 0.860 nan 8.250 nan 0.000 0.448 136 G N 0.944 109.632 108.800 -0.187 0.000 3.013 136 G HA2 0.536 4.482 3.960 -0.023 0.000 0.278 136 G HA3 0.536 4.482 3.960 -0.023 0.000 0.278 136 G C -1.360 173.144 174.900 -0.659 0.000 1.353 136 G CA -0.620 44.077 45.100 -0.671 0.000 1.043 136 G HN 0.509 nan 8.290 nan 0.000 0.523 137 R N -0.618 119.483 120.500 -0.666 0.000 2.561 137 R HA 0.614 4.940 4.340 -0.023 0.000 0.297 137 R C -1.586 174.531 176.300 -0.305 0.000 0.969 137 R CA -0.413 55.499 56.100 -0.313 0.000 0.879 137 R CB 2.081 32.337 30.300 -0.072 0.000 1.178 137 R HN 0.334 nan 8.270 nan 0.000 0.445 138 V N 2.942 122.770 119.914 -0.144 0.000 2.628 138 V HA 0.573 4.680 4.120 -0.023 0.000 0.306 138 V C -0.340 175.747 176.094 -0.011 0.000 1.045 138 V CA -0.650 61.651 62.300 0.002 0.000 0.905 138 V CB 2.035 33.950 31.823 0.154 0.000 0.997 138 V HN 0.992 nan 8.190 nan 0.000 0.436 139 T N 0.253 114.799 114.554 -0.013 0.000 2.912 139 T HA 0.931 5.268 4.350 -0.023 0.000 0.299 139 T C -0.262 174.340 174.700 -0.163 0.000 1.052 139 T CA -0.350 61.677 62.100 -0.123 0.000 0.996 139 T CB 2.004 70.766 68.868 -0.177 0.000 1.070 139 T HN 1.430 nan 8.240 nan 0.000 0.465 140 G N 0.188 108.806 108.800 -0.303 0.000 2.368 140 G HA2 0.424 4.371 3.960 -0.023 0.000 0.293 140 G HA3 0.424 4.371 3.960 -0.023 0.000 0.293 140 G C -1.220 173.485 174.900 -0.325 0.000 1.467 140 G CA -0.867 44.060 45.100 -0.288 0.000 0.804 140 G HN 0.662 nan 8.290 nan 0.000 0.535 141 W N 1.301 122.613 121.300 0.020 0.000 3.194 141 W HA 0.381 5.027 4.660 -0.024 0.000 0.408 141 W C 1.041 177.564 176.519 0.008 0.000 1.072 141 W CA -0.166 57.177 57.345 -0.003 0.000 1.953 141 W CB 0.809 30.271 29.460 0.003 0.000 1.091 141 W HN 0.791 nan 8.180 nan 0.000 0.699 142 G N 1.323 110.228 108.800 0.175 0.000 2.588 142 G HA2 0.016 3.962 3.960 -0.023 0.000 0.278 142 G HA3 0.016 3.962 3.960 -0.023 0.000 0.278 142 G C 0.256 175.194 174.900 0.065 0.000 1.307 142 G CA -0.517 44.665 45.100 0.137 0.000 1.016 142 G HN -0.092 nan 8.290 nan 0.000 0.503 143 N N -0.692 118.041 118.700 0.054 0.000 2.353 143 N HA -0.026 4.700 4.740 -0.023 0.000 0.248 143 N C 1.424 176.888 175.510 -0.076 0.000 1.240 143 N CA -0.046 52.974 53.050 -0.050 0.000 0.862 143 N CB 0.951 39.478 38.487 0.067 0.000 1.086 143 N HN 0.337 nan 8.380 nan 0.000 0.453 144 L N 0.546 121.653 121.223 -0.194 0.000 2.418 144 L HA 0.062 4.388 4.340 -0.023 0.000 0.218 144 L C 0.655 177.478 176.870 -0.078 0.000 1.125 144 L CA 1.015 55.773 54.840 -0.136 0.000 0.835 144 L CB -0.029 41.916 42.059 -0.191 0.000 0.953 144 L HN 0.363 nan 8.230 nan 0.000 0.454 145 K N -0.925 119.439 120.400 -0.060 0.000 2.508 145 K HA 0.135 4.441 4.320 -0.023 0.000 0.260 145 K C 0.291 176.988 176.600 0.162 0.000 0.949 145 K CA -0.495 55.828 56.287 0.060 0.000 0.834 145 K CB 2.572 35.130 32.500 0.097 0.000 1.365 145 K HN -0.225 nan 8.250 nan 0.000 0.437 146 E N 0.459 120.750 120.200 0.153 0.000 2.085 146 E HA -0.147 4.189 4.350 -0.023 0.000 0.194 146 E C -0.030 176.709 176.600 0.232 0.000 0.994 146 E CA 1.288 57.788 56.400 0.166 0.000 0.801 146 E CB 0.361 30.130 29.700 0.115 0.000 0.743 146 E HN 0.429 nan 8.360 nan 0.000 0.453 147 T N -1.208 113.503 114.554 0.261 0.000 2.932 147 T HA 0.467 4.803 4.350 -0.023 0.000 0.318 147 T C -2.091 172.838 174.700 0.382 0.000 1.265 147 T CA -0.628 61.641 62.100 0.281 0.000 1.036 147 T CB 0.770 69.695 68.868 0.094 0.000 1.209 147 T HN 0.371 nan 8.240 nan 0.000 0.484 151 Q N 0.219 119.600 119.800 -0.698 0.000 2.359 151 Q HA 0.560 4.886 4.340 -0.023 0.000 0.274 151 Q C -2.597 173.309 176.000 -0.156 0.000 1.074 151 Q CA -1.725 53.889 55.803 -0.315 0.000 0.810 151 Q CB 3.365 32.015 28.738 -0.147 0.000 1.342 151 Q HN 0.501 nan 8.270 nan 0.000 0.427 152 P HA 0.068 nan 4.420 nan 0.000 0.278 152 P C 0.050 177.358 177.300 0.013 0.000 1.266 152 P CA -0.329 62.756 63.100 -0.025 0.000 0.807 152 P CB 1.554 33.252 31.700 -0.003 0.000 1.094 153 S N -0.443 115.254 115.700 -0.005 0.000 2.406 153 S HA 0.074 4.530 4.470 -0.023 0.000 0.224 153 S C 0.745 175.344 174.600 -0.002 0.000 1.030 153 S CA 0.480 58.677 58.200 -0.004 0.000 0.958 153 S CB -0.128 63.063 63.200 -0.014 0.000 0.811 153 S HN 0.306 nan 8.310 nan 0.000 0.489 154 V N 1.266 121.163 119.914 -0.028 0.000 3.040 154 V HA 0.481 4.587 4.120 -0.023 0.000 0.312 154 V C -0.615 175.402 176.094 -0.128 0.000 1.115 154 V CA -1.145 61.063 62.300 -0.154 0.000 0.998 154 V CB 1.836 33.474 31.823 -0.309 0.000 1.042 154 V HN 0.450 nan 8.190 nan 0.000 0.433 155 L N 3.517 124.590 121.223 -0.250 0.000 2.593 155 L HA 0.069 4.395 4.340 -0.023 0.000 0.287 155 L C 0.095 176.748 176.870 -0.363 0.000 1.243 155 L CA 1.122 55.607 54.840 -0.592 0.000 0.890 155 L CB 0.142 41.840 42.059 -0.602 0.000 1.134 155 L HN 0.627 nan 8.230 nan 0.000 0.502 156 Q N 3.682 123.269 119.800 -0.355 0.000 2.257 156 Q HA 0.680 5.006 4.340 -0.023 0.000 0.262 156 Q C -1.110 174.783 176.000 -0.179 0.000 0.997 156 Q CA -0.680 55.006 55.803 -0.195 0.000 0.873 156 Q CB 2.221 30.879 28.738 -0.133 0.000 1.312 156 Q HN 0.532 nan 8.270 nan 0.000 0.450 157 V N 0.559 120.407 119.914 -0.109 0.000 2.925 157 V HA 0.696 4.803 4.120 -0.023 0.000 0.311 157 V C -0.881 175.190 176.094 -0.038 0.000 1.104 157 V CA -0.830 61.417 62.300 -0.087 0.000 0.954 157 V CB 2.436 34.206 31.823 -0.087 0.000 1.022 157 V HN 0.505 nan 8.190 nan 0.000 0.427 158 V N 3.256 123.158 119.914 -0.021 0.000 2.891 158 V HA 0.589 4.695 4.120 -0.023 0.000 0.304 158 V C -1.406 174.692 176.094 0.007 0.000 1.171 158 V CA -0.508 61.803 62.300 0.019 0.000 0.943 158 V CB 2.548 34.402 31.823 0.052 0.000 1.037 158 V HN 0.946 nan 8.190 nan 0.000 0.427 159 N N 5.994 124.715 118.700 0.035 0.000 2.438 159 N HA 0.741 5.467 4.740 -0.023 0.000 0.282 159 N C -1.154 174.366 175.510 0.017 0.000 1.037 159 N CA -0.154 52.898 53.050 0.003 0.000 0.942 159 N CB 1.843 40.353 38.487 0.038 0.000 1.136 159 N HN 0.614 nan 8.380 nan 0.000 0.481 160 L N 2.548 123.725 121.223 -0.076 0.000 2.445 160 L HA 0.525 4.851 4.340 -0.023 0.000 0.262 160 L C -2.449 174.337 176.870 -0.139 0.000 0.974 160 L CA -1.848 52.888 54.840 -0.174 0.000 0.822 160 L CB 3.270 45.318 42.059 -0.018 0.000 1.339 160 L HN 0.269 nan 8.230 nan 0.000 0.409 161 P HA 0.258 nan 4.420 nan 0.000 0.279 161 P C -0.478 176.802 177.300 -0.034 0.000 1.239 161 P CA -0.264 62.764 63.100 -0.119 0.000 0.789 161 P CB 1.268 32.860 31.700 -0.179 0.000 0.933 162 I N 2.127 122.708 120.570 0.018 0.000 2.692 162 I HA 0.061 4.217 4.170 -0.023 0.000 0.284 162 I C 0.628 176.682 176.117 -0.106 0.000 1.159 162 I CA -0.101 61.169 61.300 -0.049 0.000 1.423 162 I CB 0.622 38.539 38.000 -0.138 0.000 1.380 162 I HN 0.060 nan 8.210 nan 0.000 0.580 163 V N 5.644 125.460 119.914 -0.164 0.000 2.547 163 V HA 0.184 4.290 4.120 -0.023 0.000 0.299 163 V C -0.067 175.906 176.094 -0.201 0.000 1.040 163 V CA -0.861 61.292 62.300 -0.246 0.000 0.913 163 V CB 1.735 33.252 31.823 -0.510 0.000 0.992 163 V HN 0.654 nan 8.190 nan 0.000 0.449 164 E N 2.731 122.834 120.200 -0.162 0.000 2.481 164 E HA 0.037 4.373 4.350 -0.023 0.000 0.263 164 E C 1.126 177.668 176.600 -0.097 0.000 0.992 164 E CA 0.233 56.567 56.400 -0.109 0.000 0.938 164 E CB 0.326 29.980 29.700 -0.077 0.000 0.933 164 E HN 0.402 nan 8.360 nan 0.000 0.453 165 R N 3.211 123.682 120.500 -0.048 0.000 2.096 165 R HA -0.108 4.218 4.340 -0.023 0.000 0.235 165 R C -0.823 175.485 176.300 0.013 0.000 1.127 165 R CA 1.295 57.393 56.100 -0.004 0.000 0.968 165 R CB -1.191 29.128 30.300 0.031 0.000 0.861 165 R HN 0.470 nan 8.270 nan 0.000 0.440 166 P HA -0.095 nan 4.420 nan 0.000 0.217 166 P C 1.407 178.718 177.300 0.019 0.000 1.150 166 P CA 0.971 64.083 63.100 0.019 0.000 0.832 166 P CB 0.085 31.792 31.700 0.011 0.000 0.787 167 V N -0.792 119.107 119.914 -0.025 0.000 2.379 167 V HA -0.250 3.856 4.120 -0.023 0.000 0.245 167 V C 2.489 178.550 176.094 -0.055 0.000 1.044 167 V CA 1.814 64.086 62.300 -0.046 0.000 1.036 167 V CB -1.438 30.307 31.823 -0.131 0.000 0.664 167 V HN 0.207 nan 8.190 nan 0.000 0.453 168 c N 0.096 118.626 118.600 -0.117 0.000 2.393 168 c HA -0.203 4.353 4.570 -0.023 0.000 0.276 168 c C 2.771 177.022 174.090 0.269 0.000 1.215 168 c CA 1.192 57.531 56.329 0.017 0.000 1.743 168 c CB -1.045 41.464 42.510 -0.000 0.000 2.044 168 c HN 0.534 nan 8.230 nan 0.000 0.464 169 K N 0.491 121.006 120.400 0.191 0.000 2.057 169 K HA -0.145 4.161 4.320 -0.023 0.000 0.207 169 K C 1.356 178.053 176.600 0.162 0.000 1.049 169 K CA 1.556 57.954 56.287 0.185 0.000 0.931 169 K CB -0.356 32.217 32.500 0.121 0.000 0.714 169 K HN 0.454 nan 8.250 nan 0.000 0.440 170 D N 0.223 120.704 120.400 0.135 0.000 2.371 170 D HA -0.070 4.556 4.640 -0.023 0.000 0.221 170 D C 1.626 178.025 176.300 0.165 0.000 0.986 170 D CA 0.820 54.895 54.000 0.125 0.000 0.899 170 D CB 0.069 40.928 40.800 0.098 0.000 0.902 170 D HN 0.195 nan 8.370 nan 0.000 0.530 171 S N -1.835 114.009 115.700 0.240 0.000 2.558 171 S HA 0.069 4.525 4.470 -0.023 0.000 0.217 171 S C 0.949 175.701 174.600 0.254 0.000 0.975 171 S CA -0.158 58.214 58.200 0.286 0.000 0.912 171 S CB 0.573 64.057 63.200 0.473 0.000 0.776 171 S HN 0.046 nan 8.310 nan 0.000 0.526 172 T N 0.157 114.848 114.554 0.228 0.000 2.883 172 T HA 0.501 4.838 4.350 -0.023 0.000 0.301 172 T C -0.022 174.737 174.700 0.099 0.000 1.158 172 T CA -0.817 61.396 62.100 0.188 0.000 1.007 172 T CB 1.688 70.709 68.868 0.256 0.000 1.186 172 T HN 0.130 nan 8.240 nan 0.000 0.499 173 R N 1.301 121.828 120.500 0.045 0.000 2.290 173 R HA 0.295 4.621 4.340 -0.023 0.000 0.197 173 R C 0.596 176.860 176.300 -0.060 0.000 0.913 173 R CA -0.087 56.010 56.100 -0.004 0.000 1.040 173 R CB 0.189 30.480 30.300 -0.016 0.000 0.992 173 R HN 0.463 nan 8.270 nan 0.000 0.500 174 I N 2.076 122.579 120.570 -0.112 0.000 2.692 174 I HA -0.002 4.154 4.170 -0.023 0.000 0.284 174 I C 0.860 176.888 176.117 -0.149 0.000 1.159 174 I CA -0.017 61.133 61.300 -0.249 0.000 1.423 174 I CB 0.357 37.989 38.000 -0.615 0.000 1.380 174 I HN 0.042 nan 8.210 nan 0.000 0.580 175 R N 5.781 126.186 120.500 -0.158 0.000 2.351 175 R HA 0.186 4.512 4.340 -0.023 0.000 0.318 175 R C -0.677 175.592 176.300 -0.051 0.000 1.055 175 R CA -0.509 55.540 56.100 -0.085 0.000 0.968 175 R CB 0.268 30.511 30.300 -0.095 0.000 0.974 175 R HN 0.341 nan 8.270 nan 0.000 0.439 176 I N 4.346 124.936 120.570 0.033 0.000 2.428 176 I HA 0.140 4.296 4.170 -0.023 0.000 0.289 176 I C 1.083 177.261 176.117 0.101 0.000 1.019 176 I CA -0.051 61.322 61.300 0.122 0.000 1.351 176 I CB 1.143 39.269 38.000 0.209 0.000 1.412 176 I HN 0.724 nan 8.210 nan 0.000 0.513 177 T N 0.431 115.058 114.554 0.121 0.000 2.905 177 T HA 0.390 4.726 4.350 -0.023 0.000 0.283 177 T C 0.507 175.271 174.700 0.106 0.000 1.031 177 T CA -0.599 61.548 62.100 0.078 0.000 1.002 177 T CB 1.539 70.432 68.868 0.042 0.000 1.200 177 T HN 0.395 nan 8.240 nan 0.000 0.560 178 D N 0.283 120.719 120.400 0.060 0.000 2.371 178 D HA 0.035 4.661 4.640 -0.023 0.000 0.221 178 D C 1.169 177.494 176.300 0.042 0.000 0.986 178 D CA 0.444 54.475 54.000 0.052 0.000 0.899 178 D CB -0.145 40.651 40.800 -0.005 0.000 0.902 178 D HN 0.426 nan 8.370 nan 0.000 0.530 179 N N -0.199 118.537 118.700 0.061 0.000 2.398 179 N HA 0.054 4.780 4.740 -0.023 0.000 0.188 179 N C 0.302 175.946 175.510 0.224 0.000 1.122 179 N CA 0.292 53.392 53.050 0.083 0.000 0.866 179 N CB 0.499 39.000 38.487 0.023 0.000 0.970 179 N HN 0.294 nan 8.380 nan 0.000 0.462 180 M N 0.014 119.771 119.600 0.261 0.000 2.662 180 M HA 0.481 4.947 4.480 -0.023 0.000 0.310 180 M C -1.007 175.502 176.300 0.348 0.000 1.204 180 M CA -1.067 54.399 55.300 0.276 0.000 0.891 180 M CB 2.374 35.171 32.600 0.328 0.000 1.732 180 M HN -0.073 nan 8.290 nan 0.000 0.467 181 F N -0.172 119.855 119.950 0.129 0.000 2.626 181 F HA 0.870 5.377 4.527 -0.033 0.000 0.311 181 F C -1.068 174.605 175.800 -0.212 0.000 1.088 181 F CA -1.480 56.497 58.000 -0.039 0.000 0.949 181 F CB 0.892 39.794 39.000 -0.164 0.000 1.322 181 F HN 0.830 nan 8.300 nan 0.000 0.461 182 c N 1.942 120.414 118.600 -0.213 0.000 2.614 182 c HA 1.024 5.580 4.570 -0.023 0.000 0.320 182 c C -0.616 173.338 174.090 -0.227 0.000 1.200 182 c CA -0.028 55.931 56.329 -0.618 0.000 1.700 182 c CB 0.725 42.349 42.510 -1.478 0.000 2.275 182 c HN 1.575 nan 8.230 nan 0.000 0.492 183 A N 1.925 124.679 122.820 -0.111 0.000 2.520 183 A HA 0.737 5.043 4.320 -0.023 0.000 0.298 183 A C -1.530 176.153 177.584 0.164 0.000 1.051 183 A CA -0.431 51.625 52.037 0.031 0.000 0.690 183 A CB 0.672 19.719 19.000 0.078 0.000 1.281 183 A HN 0.901 nan 8.150 nan 0.000 0.402 184 Y N 1.496 121.917 120.300 0.200 0.000 2.326 184 Y HA 0.249 4.786 4.550 -0.021 0.000 0.333 184 Y C 1.589 177.612 175.900 0.206 0.000 1.240 184 Y CA -0.108 58.097 58.100 0.175 0.000 1.365 184 Y CB 1.018 39.533 38.460 0.093 0.000 1.289 184 Y HN 0.637 nan 8.280 nan 0.000 0.548 185 K N 1.442 122.074 120.400 0.387 0.000 2.487 185 K HA 0.015 4.321 4.320 -0.023 0.000 0.192 185 K C 0.043 176.741 176.600 0.164 0.000 1.027 185 K CA 0.193 56.649 56.287 0.282 0.000 1.054 185 K CB -0.182 32.471 32.500 0.256 0.000 0.824 185 K HN 0.684 nan 8.250 nan 0.000 0.510 186 K N 1.116 121.298 120.400 -0.363 0.000 2.856 186 K HA -0.251 4.055 4.320 -0.023 0.000 0.577 186 K C 0.091 176.488 176.600 -0.339 0.000 2.528 186 K CA 1.189 57.131 56.287 -0.576 0.000 1.958 186 K CB -0.053 31.677 32.500 -1.283 0.000 2.266 186 K HN 0.225 nan 8.250 nan 0.000 0.558 187 R N -0.567 119.866 120.500 -0.112 0.000 3.076 187 R HA 0.763 5.089 4.340 -0.023 0.000 0.239 187 R C -0.286 176.148 176.300 0.223 0.000 1.392 187 R CA -0.595 55.564 56.100 0.099 0.000 1.044 187 R CB 2.058 32.380 30.300 0.038 0.000 1.389 187 R HN 0.872 nan 8.270 nan 0.000 0.498 188 G N 0.928 109.831 108.800 0.172 0.000 2.435 188 G HA2 0.215 4.161 3.960 -0.023 0.000 0.603 188 G HA3 0.215 4.161 3.960 -0.023 0.000 0.603 188 G C -1.988 172.997 174.900 0.142 0.000 1.496 188 G CA -0.653 44.538 45.100 0.153 0.000 0.896 188 G HN 0.556 nan 8.290 nan 0.000 0.657 189 D N -0.458 120.011 120.400 0.115 0.000 2.710 189 D HA 0.762 5.388 4.640 -0.023 0.000 0.276 189 D C 0.274 176.642 176.300 0.114 0.000 1.267 189 D CA 0.626 54.699 54.000 0.121 0.000 0.772 189 D CB 1.667 42.520 40.800 0.088 0.000 1.299 189 D HN 1.224 nan 8.370 nan 0.000 0.421 190 A N 0.169 123.066 122.820 0.128 0.000 2.287 190 A HA 0.672 4.978 4.320 -0.023 0.000 0.273 190 A C 0.007 177.642 177.584 0.085 0.000 1.091 190 A CA -0.230 51.872 52.037 0.108 0.000 0.817 190 A CB 0.641 19.704 19.000 0.106 0.000 1.069 190 A HN 0.629 nan 8.150 nan 0.000 0.492 191 c N -0.632 118.023 118.600 0.090 0.000 3.336 191 c HA 0.516 5.072 4.570 -0.023 0.000 0.352 191 c C -0.319 173.844 174.090 0.122 0.000 1.567 191 c CA -0.615 55.775 56.329 0.101 0.000 1.328 191 c CB 0.834 43.399 42.510 0.092 0.000 1.922 191 c HN 0.955 nan 8.230 nan 0.000 0.439 192 E N 0.653 120.937 120.200 0.141 0.000 2.694 192 E HA 0.312 4.649 4.350 -0.023 0.000 0.250 192 E C 0.977 177.672 176.600 0.158 0.000 0.963 192 E CA 1.503 57.998 56.400 0.158 0.000 0.949 192 E CB 0.012 29.816 29.700 0.174 0.000 0.911 192 E HN 1.181 nan 8.360 nan 0.000 0.500 193 G N 3.866 112.764 108.800 0.162 0.000 2.213 193 G HA2 -0.231 3.715 3.960 -0.023 0.000 0.226 193 G HA3 -0.231 3.715 3.960 -0.023 0.000 0.226 193 G C 0.596 175.600 174.900 0.173 0.000 0.992 193 G CA 0.097 45.296 45.100 0.165 0.000 0.632 193 G HN 0.581 nan 8.290 nan 0.000 0.511 194 D N 0.936 121.428 120.400 0.153 0.000 2.333 194 D HA 0.196 4.823 4.640 -0.023 0.000 0.208 194 D C 1.413 177.799 176.300 0.143 0.000 0.984 194 D CA 0.679 54.763 54.000 0.140 0.000 0.873 194 D CB 0.133 41.002 40.800 0.115 0.000 0.935 194 D HN 0.347 nan 8.370 nan 0.000 0.521 195 S N -0.681 115.108 115.700 0.149 0.000 2.558 195 S HA 0.296 4.752 4.470 -0.023 0.000 0.291 195 S C 1.542 176.194 174.600 0.086 0.000 1.306 195 S CA 0.866 59.150 58.200 0.139 0.000 1.056 195 S CB 1.003 64.303 63.200 0.167 0.000 0.836 195 S HN 0.473 nan 8.310 nan 0.000 0.504 196 G N 2.006 110.858 108.800 0.085 0.000 2.268 196 G HA2 -0.191 3.755 3.960 -0.023 0.000 0.240 196 G HA3 -0.191 3.755 3.960 -0.023 0.000 0.240 196 G C 0.463 175.452 174.900 0.149 0.000 1.010 196 G CA 0.020 45.171 45.100 0.085 0.000 0.618 196 G HN 1.123 nan 8.290 nan 0.000 0.516 197 G N 0.960 109.858 108.800 0.164 0.000 2.653 197 G HA2 0.597 4.543 3.960 -0.023 0.000 0.265 197 G HA3 0.597 4.543 3.960 -0.023 0.000 0.265 197 G C -2.192 172.838 174.900 0.218 0.000 1.237 197 G CA -0.177 45.031 45.100 0.179 0.000 0.946 197 G HN 0.416 nan 8.290 nan 0.000 0.522 198 P HA 0.337 nan 4.420 nan 0.000 0.293 198 P C -1.542 175.921 177.300 0.271 0.000 1.291 198 P CA -0.622 62.624 63.100 0.244 0.000 0.867 198 P CB 1.765 33.589 31.700 0.206 0.000 1.074 199 F N 4.644 124.678 119.950 0.140 0.000 2.361 199 F HA 0.420 4.937 4.527 -0.016 0.000 0.364 199 F C -0.642 175.215 175.800 0.096 0.000 1.117 199 F CA -0.629 57.407 58.000 0.060 0.000 1.071 199 F CB 0.697 39.634 39.000 -0.105 0.000 1.188 199 F HN 0.163 nan 8.300 nan 0.000 0.464 200 V N 4.420 124.286 119.914 -0.080 0.000 2.960 200 V HA 0.729 4.836 4.120 -0.023 0.000 0.315 200 V C -0.684 175.473 176.094 0.103 0.000 1.087 200 V CA -1.007 61.356 62.300 0.104 0.000 0.982 200 V CB 2.065 33.981 31.823 0.155 0.000 1.039 200 V HN 0.835 nan 8.190 nan 0.000 0.437 201 M N 2.257 121.995 119.600 0.230 0.000 2.550 201 M HA 0.564 5.030 4.480 -0.023 0.000 0.292 201 M C -0.935 175.344 176.300 -0.034 0.000 1.221 201 M CA -0.602 54.763 55.300 0.108 0.000 0.873 201 M CB 2.824 35.460 32.600 0.060 0.000 1.727 201 M HN 0.790 nan 8.290 nan 0.000 0.459 202 K N 1.048 121.179 120.400 -0.449 0.000 2.316 202 K HA 0.395 4.701 4.320 -0.023 0.000 0.267 202 K C 0.135 176.511 176.600 -0.372 0.000 1.025 202 K CA -0.194 55.599 56.287 -0.824 0.000 0.896 202 K CB 1.636 33.171 32.500 -1.609 0.000 1.124 202 K HN 0.749 nan 8.250 nan 0.000 0.451 203 S N 3.882 119.492 115.700 -0.150 0.000 2.159 203 S HA -0.191 4.265 4.470 -0.023 0.000 0.163 203 S C 0.920 175.441 174.600 -0.132 0.000 1.394 203 S CA 1.467 59.620 58.200 -0.078 0.000 2.434 203 S CB -0.473 62.770 63.200 0.073 0.000 0.341 203 S HN 1.049 nan 8.310 nan 0.000 0.348 204 N N 0.846 119.541 118.700 -0.009 0.000 2.339 204 N HA -0.424 4.302 4.740 -0.023 0.000 0.233 204 N C 0.298 175.797 175.510 -0.017 0.000 1.347 204 N CA 1.522 54.576 53.050 0.007 0.000 0.817 204 N CB -1.737 36.779 38.487 0.049 0.000 1.269 204 N HN 0.831 nan 8.380 nan 0.000 0.608 205 N N -0.876 117.787 118.700 -0.062 0.000 2.741 205 N HA -0.223 4.503 4.740 -0.023 0.000 0.251 205 N C -0.961 174.461 175.510 -0.146 0.000 1.112 205 N CA 1.423 54.402 53.050 -0.119 0.000 0.750 205 N CB -0.714 37.730 38.487 -0.073 0.000 1.119 205 N HN 0.593 nan 8.380 nan 0.000 0.561 206 R N -0.669 119.756 120.500 -0.125 0.000 2.668 206 R HA 0.426 4.752 4.340 -0.023 0.000 0.279 206 R C -0.624 175.502 176.300 -0.290 0.000 0.976 206 R CA -0.574 55.423 56.100 -0.172 0.000 0.978 206 R CB 0.626 30.777 30.300 -0.248 0.000 1.133 206 R HN 0.149 nan 8.270 nan 0.000 0.484 207 W N 1.606 122.759 121.300 -0.245 0.000 2.316 207 W HA 0.275 4.920 4.660 -0.025 0.000 0.311 207 W C -0.477 175.705 176.519 -0.562 0.000 1.217 207 W CA 0.043 57.218 57.345 -0.283 0.000 1.199 207 W CB 0.546 29.816 29.460 -0.318 0.000 1.202 207 W HN 0.397 nan 8.180 nan 0.000 0.528 208 Y N 1.204 121.503 120.300 -0.001 0.000 2.429 208 Y HA 0.222 4.759 4.550 -0.022 0.000 0.342 208 Y C 0.161 176.047 175.900 -0.023 0.000 1.004 208 Y CA -1.316 56.756 58.100 -0.047 0.000 1.075 208 Y CB 1.781 40.227 38.460 -0.024 0.000 1.214 208 Y HN 0.299 nan 8.280 nan 0.000 0.455 209 Q N 3.371 123.232 119.800 0.101 0.000 2.377 209 Q HA 0.203 4.529 4.340 -0.023 0.000 0.249 209 Q C 0.009 176.145 176.000 0.228 0.000 1.005 209 Q CA -0.359 55.516 55.803 0.121 0.000 0.912 209 Q CB 0.570 29.340 28.738 0.053 0.000 1.223 209 Q HN 0.766 nan 8.270 nan 0.000 0.459 210 M N 1.791 121.568 119.600 0.295 0.000 2.486 210 M HA 0.266 4.732 4.480 -0.023 0.000 0.264 210 M C 0.769 177.277 176.300 0.347 0.000 1.125 210 M CA 0.554 56.001 55.300 0.245 0.000 1.144 210 M CB 0.059 32.738 32.600 0.132 0.000 1.353 210 M HN 0.555 nan 8.290 nan 0.000 0.466 211 G N 0.228 109.298 108.800 0.451 0.000 2.680 211 G HA2 0.744 4.690 3.960 -0.023 0.000 0.290 211 G HA3 0.744 4.690 3.960 -0.023 0.000 0.290 211 G C -1.402 173.701 174.900 0.338 0.000 1.355 211 G CA -0.577 44.750 45.100 0.378 0.000 0.903 211 G HN 0.133 nan 8.290 nan 0.000 0.474 212 I N 0.507 121.244 120.570 0.277 0.000 2.498 212 I HA 0.246 4.402 4.170 -0.023 0.000 0.290 212 I C -0.012 176.256 176.117 0.252 0.000 1.032 212 I CA -1.047 60.412 61.300 0.265 0.000 1.073 212 I CB 2.394 40.512 38.000 0.196 0.000 1.251 212 I HN 0.129 nan 8.210 nan 0.000 0.426 213 V N 5.089 125.164 119.914 0.268 0.000 2.475 213 V HA -0.064 4.043 4.120 -0.023 0.000 0.292 213 V C 0.912 177.021 176.094 0.026 0.000 1.003 213 V CA 0.821 63.155 62.300 0.058 0.000 1.120 213 V CB 0.558 32.461 31.823 0.133 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.366 120.989 115.700 -0.128 0.000 3.066 214 S HA 0.321 4.777 4.470 -0.023 0.000 0.235 214 S C 0.050 174.788 174.600 0.229 0.000 0.995 214 S CA -0.031 58.257 58.200 0.147 0.000 0.835 214 S CB 0.516 63.806 63.200 0.151 0.000 0.814 214 S HN 0.872 nan 8.310 nan 0.000 0.594 215 W N -0.104 121.154 121.300 -0.070 0.000 3.025 215 W HA 0.659 5.299 4.660 -0.034 0.000 0.343 215 W C -0.668 175.856 176.519 0.008 0.000 1.246 215 W CA -0.716 56.595 57.345 -0.056 0.000 1.178 215 W CB 0.475 29.870 29.460 -0.108 0.000 1.463 215 W HN 0.501 nan 8.180 nan 0.000 0.578 216 G N 0.393 109.406 108.800 0.356 0.000 2.616 216 G HA2 0.365 4.311 3.960 -0.023 0.000 0.294 216 G HA3 0.365 4.311 3.960 -0.023 0.000 0.294 216 G C -2.130 172.949 174.900 0.297 0.000 1.489 216 G CA -0.821 44.428 45.100 0.248 0.000 0.836 216 G HN 0.703 nan 8.290 nan 0.000 0.527 220 c N 0.764 119.411 118.600 0.079 0.000 3.114 220 c HA 0.788 5.344 4.570 -0.023 0.000 0.215 220 c C 0.233 174.358 174.090 0.057 0.000 1.759 220 c CA -0.547 55.825 56.329 0.073 0.000 1.455 220 c CB -1.532 41.030 42.510 0.086 0.000 2.528 220 c HN 0.557 nan 8.230 nan 0.000 0.511 221 R N 0.397 120.898 120.500 0.001 0.000 2.907 221 R HA 0.146 4.472 4.340 -0.023 0.000 0.246 221 R C -2.048 174.220 176.300 -0.052 0.000 1.082 221 R CA -0.653 55.442 56.100 -0.008 0.000 1.003 221 R CB 0.863 31.167 30.300 0.006 0.000 1.261 221 R HN 0.206 nan 8.270 nan 0.000 0.474 222 D N 0.811 121.190 120.400 -0.034 0.000 2.493 222 D HA 0.166 4.792 4.640 -0.023 0.000 0.240 222 D C 1.398 177.651 176.300 -0.079 0.000 1.142 222 D CA 2.113 56.082 54.000 -0.051 0.000 0.872 222 D CB 0.907 41.699 40.800 -0.013 0.000 1.173 222 D HN 0.791 nan 8.370 nan 0.000 0.467 223 G N 1.542 110.251 108.800 -0.151 0.000 2.179 223 G HA2 -0.252 3.694 3.960 -0.023 0.000 0.260 223 G HA3 -0.252 3.694 3.960 -0.023 0.000 0.260 223 G C 0.421 175.183 174.900 -0.230 0.000 0.977 223 G CA 0.247 45.266 45.100 -0.135 0.000 0.641 223 G HN 0.414 nan 8.290 nan 0.000 0.533 224 K N -0.784 119.406 120.400 -0.349 0.000 2.258 224 K HA 0.826 5.132 4.320 -0.023 0.000 0.236 224 K C -0.701 175.505 176.600 -0.657 0.000 1.008 224 K CA -0.706 55.435 56.287 -0.244 0.000 0.869 224 K CB 1.370 33.853 32.500 -0.029 0.000 1.171 224 K HN 0.215 nan 8.250 nan 0.000 0.447 225 Y N -1.647 118.686 120.300 0.056 0.000 2.562 225 Y HA 0.425 4.962 4.550 -0.021 0.000 0.345 225 Y C 0.650 176.447 175.900 -0.171 0.000 1.045 225 Y CA -1.156 56.893 58.100 -0.085 0.000 1.028 225 Y CB 2.113 40.423 38.460 -0.250 0.000 1.297 225 Y HN 0.686 nan 8.280 nan 0.000 0.463 226 G N 0.895 109.675 108.800 -0.033 0.000 2.476 226 G HA2 0.505 4.451 3.960 -0.023 0.000 0.269 226 G HA3 0.505 4.451 3.960 -0.023 0.000 0.269 226 G C -1.568 172.961 174.900 -0.619 0.000 1.195 226 G CA -0.165 44.802 45.100 -0.222 0.000 0.843 226 G HN 0.330 nan 8.290 nan 0.000 0.545 227 F N -0.159 119.204 119.950 -0.978 0.000 2.508 227 F HA 0.564 5.073 4.527 -0.030 0.000 0.325 227 F C -0.537 174.526 175.800 -1.229 0.000 1.090 227 F CA -0.432 56.910 58.000 -1.095 0.000 0.945 227 F CB 2.274 40.176 39.000 -1.829 0.000 1.156 227 F HN 0.324 nan 8.300 nan 0.000 0.463 228 Y N 0.097 120.006 120.300 -0.651 0.000 2.462 228 Y HA 0.410 4.944 4.550 -0.028 0.000 0.346 228 Y C 0.184 175.811 175.900 -0.456 0.000 0.976 228 Y CA -1.250 56.457 58.100 -0.655 0.000 1.044 228 Y CB 1.877 39.522 38.460 -1.358 0.000 1.230 228 Y HN 0.429 nan 8.280 nan 0.000 0.455 229 T N 2.479 117.019 114.554 -0.023 0.000 2.916 229 T HA -0.043 4.294 4.350 -0.023 0.000 0.303 229 T C -0.295 174.522 174.700 0.196 0.000 1.025 229 T CA -0.037 62.127 62.100 0.107 0.000 1.142 229 T CB -0.067 68.888 68.868 0.145 0.000 0.947 229 T HN 0.451 nan 8.240 nan 0.000 0.544 230 H N 3.947 123.127 119.070 0.184 0.000 2.911 230 H HA 0.224 4.787 4.556 0.012 0.000 0.273 230 H C 0.908 176.381 175.328 0.241 0.000 1.157 230 H CA -0.674 55.566 56.048 0.319 0.000 1.402 230 H CB 0.009 29.949 29.762 0.297 0.000 1.463 230 H HN 0.374 nan 8.280 nan 0.000 0.475 231 V N 5.952 126.122 119.914 0.427 0.000 2.295 231 V HA -0.276 3.830 4.120 -0.023 0.000 0.246 231 V C 2.208 178.506 176.094 0.341 0.000 1.049 231 V CA 1.900 64.402 62.300 0.336 0.000 1.024 231 V CB -0.906 31.091 31.823 0.290 0.000 0.648 231 V HN 0.627 nan 8.190 nan 0.000 0.447 232 F N 1.122 121.278 119.950 0.343 0.000 2.161 232 F HA -0.152 4.364 4.527 -0.017 0.000 0.300 232 F C 2.544 178.451 175.800 0.179 0.000 1.089 232 F CA 1.629 59.775 58.000 0.243 0.000 1.282 232 F CB -0.330 38.800 39.000 0.217 0.000 1.010 232 F HN -0.060 nan 8.300 nan 0.000 0.485 233 R N 0.101 120.569 120.500 -0.054 0.000 2.152 233 R HA -0.061 4.265 4.340 -0.023 0.000 0.232 233 R C 1.646 177.820 176.300 -0.209 0.000 1.117 233 R CA 1.207 57.113 56.100 -0.323 0.000 0.981 233 R CB -0.392 29.691 30.300 -0.362 0.000 0.870 233 R HN 0.374 nan 8.270 nan 0.000 0.451 234 L N -0.085 121.112 121.223 -0.044 0.000 2.700 234 L HA 0.118 4.444 4.340 -0.023 0.000 0.234 234 L C 2.028 178.986 176.870 0.146 0.000 1.156 234 L CA -0.035 54.865 54.840 0.100 0.000 0.946 234 L CB 0.103 42.269 42.059 0.177 0.000 1.216 234 L HN -0.023 nan 8.230 nan 0.000 0.493 235 K N 0.700 121.068 120.400 -0.053 0.000 2.097 235 K HA -0.189 4.118 4.320 -0.023 0.000 0.206 235 K C 1.789 178.370 176.600 -0.032 0.000 1.049 235 K CA 1.211 57.476 56.287 -0.037 0.000 0.933 235 K CB 0.297 32.726 32.500 -0.118 0.000 0.717 235 K HN 0.046 nan 8.250 nan 0.000 0.442 236 K N 0.037 120.404 120.400 -0.055 0.000 2.063 236 K HA -0.198 4.108 4.320 -0.023 0.000 0.208 236 K C 1.413 178.025 176.600 0.020 0.000 1.048 236 K CA 1.557 57.831 56.287 -0.021 0.000 0.928 236 K CB -0.701 31.794 32.500 -0.008 0.000 0.713 236 K HN 0.354 nan 8.250 nan 0.000 0.442 237 W N 1.224 122.498 121.300 -0.043 0.000 2.358 237 W HA -0.117 4.529 4.660 -0.023 0.000 0.303 237 W C 1.527 177.997 176.519 -0.082 0.000 1.208 237 W CA 1.460 58.775 57.345 -0.051 0.000 1.274 237 W CB -0.246 29.224 29.460 0.017 0.000 1.138 237 W HN -0.018 nan 8.180 nan 0.000 0.515 238 I N 0.453 120.912 120.570 -0.186 0.000 2.127 238 I HA -0.402 3.754 4.170 -0.023 0.000 0.241 238 I C 2.543 178.347 176.117 -0.522 0.000 1.075 238 I CA 1.960 62.988 61.300 -0.453 0.000 1.334 238 I CB -0.934 36.994 38.000 -0.119 0.000 1.040 238 I HN 0.056 nan 8.210 nan 0.000 0.405 239 Q N 0.694 120.302 119.800 -0.320 0.000 2.077 239 Q HA -0.291 4.035 4.340 -0.023 0.000 0.206 239 Q C 2.233 178.029 176.000 -0.341 0.000 0.989 239 Q CA 2.164 57.800 55.803 -0.278 0.000 0.853 239 Q CB -0.143 28.501 28.738 -0.157 0.000 0.907 239 Q HN 0.314 nan 8.270 nan 0.000 0.418 240 K N -0.254 119.935 120.400 -0.351 0.000 2.057 240 K HA -0.156 4.150 4.320 -0.023 0.000 0.207 240 K C 1.967 178.288 176.600 -0.466 0.000 1.049 240 K CA 1.493 57.573 56.287 -0.345 0.000 0.931 240 K CB -0.190 32.150 32.500 -0.267 0.000 0.714 240 K HN 0.256 nan 8.250 nan 0.000 0.440 241 V N -0.217 119.298 119.914 -0.665 0.000 2.453 241 V HA -0.099 4.007 4.120 -0.023 0.000 0.247 241 V C 1.873 177.612 176.094 -0.591 0.000 1.048 241 V CA 1.337 63.276 62.300 -0.602 0.000 1.049 241 V CB -0.275 31.097 31.823 -0.752 0.000 0.672 241 V HN 0.316 nan 8.190 nan 0.000 0.457 242 I N 2.061 122.176 120.570 -0.758 0.000 2.353 242 I HA -0.135 4.021 4.170 -0.023 0.000 0.248 242 I C 2.278 178.200 176.117 -0.324 0.000 1.119 242 I CA 1.991 62.847 61.300 -0.739 0.000 1.417 242 I CB -0.458 37.019 38.000 -0.873 0.000 1.078 242 I HN 0.508 nan 8.210 nan 0.000 0.421 243 D N -0.156 120.060 120.400 -0.306 0.000 2.277 243 D HA -0.219 4.407 4.640 -0.023 0.000 0.208 243 D C 1.964 178.128 176.300 -0.226 0.000 0.962 243 D CA 0.556 54.437 54.000 -0.199 0.000 0.865 243 D CB -0.409 40.294 40.800 -0.161 0.000 0.939 243 D HN 0.361 nan 8.370 nan 0.000 0.510 244 Q N -1.018 118.552 119.800 -0.384 0.000 2.137 244 Q HA 0.020 4.346 4.340 -0.023 0.000 0.198 244 Q C 0.661 176.328 176.000 -0.554 0.000 0.960 244 Q CA 0.905 56.353 55.803 -0.591 0.000 0.847 244 Q CB 0.075 28.212 28.738 -1.001 0.000 0.915 244 Q HN 0.401 nan 8.270 nan 0.000 0.448 245 F N -1.758 118.181 119.950 -0.018 0.000 2.784 245 F HA 0.390 4.901 4.527 -0.026 0.000 0.323 245 F C 0.930 176.890 175.800 0.268 0.000 1.085 245 F CA -0.257 57.817 58.000 0.123 0.000 1.196 245 F CB 1.079 40.167 39.000 0.146 0.000 1.053 245 F HN 0.027 nan 8.300 nan 0.000 0.578 246 G N -0.447 108.643 108.800 0.483 0.000 3.209 246 G HA2 0.402 4.348 3.960 -0.023 0.000 0.236 246 G HA3 0.402 4.348 3.960 -0.023 0.000 0.236 246 G C -0.482 174.663 174.900 0.408 0.000 1.329 246 G CA -0.487 45.007 45.100 0.656 0.000 1.015 246 G HN -0.169 nan 8.290 nan 0.000 0.571 247 E N 0.000 120.509 120.200 0.514 0.000 2.725 247 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 247 E CA 0.000 56.570 56.400 0.283 0.000 0.976 247 E CB 0.000 29.852 29.700 0.253 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440