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 1lhf_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 EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.144 176.117 0.045 0.000 1.063 16 I CA 0.000 61.327 61.300 0.044 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 V N 4.578 124.526 119.914 0.055 0.000 2.495 17 V HA 0.486 4.548 4.120 -0.095 0.000 0.298 17 V C 0.426 176.551 176.094 0.052 0.000 1.031 17 V CA -0.381 61.949 62.300 0.050 0.000 0.871 17 V CB 1.617 33.471 31.823 0.052 0.000 0.988 17 V HN 0.874 nan 8.190 nan 0.000 0.432 18 E N 1.467 121.690 120.200 0.038 0.000 2.791 18 E HA -0.189 4.104 4.350 -0.095 0.000 0.271 18 E C 0.690 177.313 176.600 0.037 0.000 1.044 18 E CA 1.056 57.475 56.400 0.032 0.000 0.814 18 E CB -1.268 28.451 29.700 0.031 0.000 1.400 18 E HN 0.995 nan 8.360 nan 0.000 0.423 19 G N -0.542 108.278 108.800 0.034 0.000 2.582 19 G HA2 0.592 4.495 3.960 -0.095 0.000 0.232 19 G HA3 0.592 4.495 3.960 -0.095 0.000 0.232 19 G C -0.290 174.618 174.900 0.013 0.000 1.458 19 G CA 0.355 45.471 45.100 0.026 0.000 1.062 19 G HN 0.153 nan 8.290 nan 0.000 0.566 20 S N -0.730 114.969 115.700 -0.002 0.000 2.556 20 S HA 0.303 4.716 4.470 -0.095 0.000 0.280 20 S C -1.784 172.803 174.600 -0.021 0.000 1.141 20 S CA -0.777 57.421 58.200 -0.004 0.000 0.883 20 S CB 1.746 64.948 63.200 0.003 0.000 1.103 20 S HN 0.520 nan 8.310 nan 0.000 0.453 21 D N 2.155 122.549 120.400 -0.010 0.000 2.601 21 D HA 0.310 4.893 4.640 -0.095 0.000 0.229 21 D C 0.282 176.574 176.300 -0.013 0.000 1.140 21 D CA 0.828 54.821 54.000 -0.011 0.000 0.862 21 D CB 0.329 41.148 40.800 0.031 0.000 1.192 21 D HN 0.722 nan 8.370 nan 0.000 0.480 22 A N 2.714 125.515 122.820 -0.032 0.000 2.309 22 A HA 0.265 4.528 4.320 -0.095 0.000 0.298 22 A C 0.382 178.032 177.584 0.111 0.000 1.165 22 A CA -0.619 51.406 52.037 -0.021 0.000 0.821 22 A CB 0.409 19.334 19.000 -0.125 0.000 1.102 22 A HN 0.522 nan 8.150 nan 0.000 0.500 23 E N 1.416 121.635 120.200 0.031 0.000 2.418 23 E HA 0.087 4.380 4.350 -0.095 0.000 0.261 23 E C 0.031 176.641 176.600 0.018 0.000 1.070 23 E CA -0.255 56.156 56.400 0.019 0.000 0.931 23 E CB 0.428 30.117 29.700 -0.018 0.000 0.954 23 E HN 0.485 nan 8.360 nan 0.000 0.439 24 I N 1.309 121.845 120.570 -0.055 0.000 2.813 24 I HA -0.047 4.065 4.170 -0.095 0.000 0.287 24 I C 1.499 177.606 176.117 -0.017 0.000 1.196 24 I CA 0.697 61.949 61.300 -0.080 0.000 1.421 24 I CB -0.599 37.324 38.000 -0.128 0.000 1.365 24 I HN 0.873 nan 8.210 nan 0.000 0.591 25 G N 5.252 114.074 108.800 0.035 0.000 2.390 25 G HA2 -0.314 3.589 3.960 -0.095 0.000 0.299 25 G HA3 -0.314 3.589 3.960 -0.095 0.000 0.299 25 G C 0.860 175.633 174.900 -0.212 0.000 1.002 25 G CA 0.762 45.827 45.100 -0.057 0.000 0.979 25 G HN 0.729 nan 8.290 nan 0.000 0.513 26 M N -0.683 118.774 119.600 -0.239 0.000 2.435 26 M HA 0.156 4.578 4.480 -0.095 0.000 0.265 26 M C 0.658 176.567 176.300 -0.653 0.000 1.104 26 M CA 1.326 56.421 55.300 -0.342 0.000 1.140 26 M CB 0.419 32.883 32.600 -0.227 0.000 1.372 26 M HN 0.218 nan 8.290 nan 0.000 0.456 27 S N 1.000 116.248 115.700 -0.753 0.000 2.440 27 S HA 0.272 4.685 4.470 -0.095 0.000 0.142 27 S C -2.131 171.796 174.600 -1.121 0.000 1.578 27 S CA -0.857 56.567 58.200 -1.293 0.000 1.260 27 S CB 0.825 63.566 63.200 -0.764 0.000 1.407 27 S HN 0.235 nan 8.310 nan 0.000 0.392 28 P HA 0.001 nan 4.420 nan 0.000 0.239 28 P C 0.378 177.562 177.300 -0.193 0.000 1.184 28 P CA 0.432 63.272 63.100 -0.434 0.000 0.760 28 P CB -0.376 31.162 31.700 -0.270 0.000 0.884 29 W N -1.251 120.030 121.300 -0.033 0.000 2.915 29 W HA 0.399 5.007 4.660 -0.086 0.000 0.276 29 W C 0.674 177.203 176.519 0.015 0.000 1.215 29 W CA -0.417 56.909 57.345 -0.031 0.000 1.514 29 W CB -1.367 28.054 29.460 -0.066 0.000 1.017 29 W HN -0.212 nan 8.180 nan 0.000 0.598 30 Q N 2.453 122.286 119.800 0.055 0.000 2.304 30 Q HA 0.272 4.555 4.340 -0.095 0.000 0.301 30 Q C -0.743 175.378 176.000 0.200 0.000 1.063 30 Q CA 0.633 56.492 55.803 0.093 0.000 0.947 30 Q CB 0.754 29.412 28.738 -0.134 0.000 1.201 30 Q HN 0.129 nan 8.270 nan 0.000 0.389 31 V N 5.287 125.363 119.914 0.270 0.000 2.876 31 V HA 0.438 4.501 4.120 -0.095 0.000 0.312 31 V C -0.582 175.726 176.094 0.357 0.000 1.085 31 V CA -0.922 61.546 62.300 0.280 0.000 0.945 31 V CB 2.065 34.016 31.823 0.213 0.000 1.017 31 V HN 0.958 nan 8.190 nan 0.000 0.428 32 M N 4.261 124.018 119.600 0.262 0.000 2.205 32 M HA 0.564 4.986 4.480 -0.095 0.000 0.344 32 M C -1.558 174.837 176.300 0.158 0.000 1.085 32 M CA -0.569 54.842 55.300 0.186 0.000 1.001 32 M CB 1.146 33.668 32.600 -0.131 0.000 1.626 32 M HN 0.570 nan 8.290 nan 0.000 0.442 33 L N 5.860 127.190 121.223 0.178 0.000 2.260 33 L HA 0.402 4.685 4.340 -0.095 0.000 0.289 33 L C -1.350 175.638 176.870 0.197 0.000 1.057 33 L CA -0.228 54.706 54.840 0.157 0.000 0.811 33 L CB 0.602 42.733 42.059 0.120 0.000 1.184 33 L HN 0.668 nan 8.230 nan 0.000 0.429 34 F N 4.892 124.844 119.950 0.003 0.000 2.518 34 F HA 0.511 4.994 4.527 -0.073 0.000 0.323 34 F C 0.347 176.141 175.800 -0.011 0.000 1.129 34 F CA -0.833 57.157 58.000 -0.016 0.000 0.920 34 F CB 1.054 40.032 39.000 -0.037 0.000 1.160 34 F HN 0.463 nan 8.300 nan 0.000 0.440 35 R N 1.995 122.223 120.500 -0.454 0.000 2.523 35 R HA 0.527 4.810 4.340 -0.095 0.000 0.216 35 R C -0.326 175.696 176.300 -0.463 0.000 1.279 35 R CA -0.704 55.194 56.100 -0.336 0.000 1.015 35 R CB -0.406 29.761 30.300 -0.221 0.000 1.756 35 R HN 0.498 nan 8.270 nan 0.000 0.528 36 S N 2.216 117.851 115.700 -0.109 0.000 2.946 36 S HA 0.067 4.480 4.470 -0.095 0.000 0.349 36 S C -1.713 172.828 174.600 -0.098 0.000 1.189 36 S CA -0.697 57.448 58.200 -0.091 0.000 1.285 36 S CB -0.433 62.732 63.200 -0.059 0.000 1.010 36 S HN 0.398 nan 8.310 nan 0.000 0.538 37 P HA 0.247 nan 4.420 nan 0.000 0.290 37 P C -0.826 176.337 177.300 -0.228 0.000 1.275 37 P CA -0.753 62.271 63.100 -0.127 0.000 0.841 37 P CB 0.633 32.278 31.700 -0.092 0.000 1.042 38 Q N 1.777 121.435 119.800 -0.237 0.000 2.257 38 Q HA 0.083 4.366 4.340 -0.095 0.000 0.273 38 Q C 0.118 175.834 176.000 -0.474 0.000 1.153 38 Q CA 0.816 56.349 55.803 -0.451 0.000 0.922 38 Q CB 0.120 28.823 28.738 -0.058 0.000 1.242 38 Q HN 0.512 nan 8.270 nan 0.000 0.409 39 E N 1.830 121.534 120.200 -0.828 0.000 2.439 39 E HA 0.393 4.686 4.350 -0.095 0.000 0.279 39 E C -1.438 174.984 176.600 -0.297 0.000 1.077 39 E CA -0.967 55.221 56.400 -0.353 0.000 0.849 39 E CB 0.740 30.340 29.700 -0.167 0.000 1.408 39 E HN 0.314 nan 8.360 nan 0.000 0.457 40 L N 1.973 123.202 121.223 0.009 0.000 2.290 40 L HA 0.328 4.611 4.340 -0.095 0.000 0.284 40 L C -0.025 176.876 176.870 0.051 0.000 1.078 40 L CA -0.365 54.537 54.840 0.103 0.000 0.815 40 L CB 0.491 42.627 42.059 0.129 0.000 1.162 40 L HN 0.666 nan 8.230 nan 0.000 0.435 41 L N 4.063 125.325 121.223 0.064 0.000 2.349 41 L HA 0.224 4.506 4.340 -0.095 0.000 0.200 41 L C 0.339 177.263 176.870 0.091 0.000 1.064 41 L CA 0.247 55.119 54.840 0.053 0.000 0.821 41 L CB 0.506 42.578 42.059 0.023 0.000 1.027 41 L HN 0.618 nan 8.230 nan 0.000 0.476 42 c N -2.141 116.531 118.600 0.120 0.000 3.260 42 c HA 0.599 5.112 4.570 -0.095 0.000 0.366 42 c C -0.000 174.209 174.090 0.198 0.000 1.537 42 c CA -0.851 55.560 56.329 0.138 0.000 1.160 42 c CB 1.008 43.563 42.510 0.075 0.000 1.760 42 c HN 0.410 nan 8.230 nan 0.000 0.432 43 G N -0.098 108.818 108.800 0.194 0.000 2.471 43 G HA2 0.890 4.793 3.960 -0.095 0.000 0.332 43 G HA3 0.890 4.793 3.960 -0.095 0.000 0.332 43 G C -0.770 174.242 174.900 0.185 0.000 1.176 43 G CA 0.461 45.703 45.100 0.235 0.000 0.949 43 G HN 1.552 nan 8.290 nan 0.000 0.488 44 A N -0.499 122.443 122.820 0.203 0.000 2.515 44 A HA 0.921 5.184 4.320 -0.095 0.000 0.299 44 A C -0.397 177.309 177.584 0.204 0.000 1.179 44 A CA 0.122 52.270 52.037 0.184 0.000 0.656 44 A CB 1.264 20.368 19.000 0.172 0.000 1.306 44 A HN 2.157 nan 8.150 nan 0.000 0.459 45 S N -0.292 115.527 115.700 0.198 0.000 2.541 45 S HA 0.665 5.078 4.470 -0.095 0.000 0.271 45 S C -1.260 173.456 174.600 0.193 0.000 1.133 45 S CA -0.613 57.715 58.200 0.213 0.000 0.876 45 S CB 1.464 64.789 63.200 0.207 0.000 1.105 45 S HN 1.212 nan 8.310 nan 0.000 0.470 46 L N 4.452 125.796 121.223 0.201 0.000 2.276 46 L HA 0.511 4.794 4.340 -0.095 0.000 0.286 46 L C 0.575 177.501 176.870 0.094 0.000 1.061 46 L CA -0.516 54.422 54.840 0.162 0.000 0.807 46 L CB 1.119 43.272 42.059 0.156 0.000 1.177 46 L HN 1.039 nan 8.230 nan 0.000 0.429 47 I N 0.934 121.568 120.570 0.107 0.000 4.244 47 I HA 0.203 4.316 4.170 -0.095 0.000 0.318 47 I C 0.590 176.753 176.117 0.077 0.000 1.282 47 I CA 0.035 61.364 61.300 0.049 0.000 1.276 47 I CB 1.078 39.112 38.000 0.057 0.000 1.183 47 I HN 0.560 nan 8.210 nan 0.000 0.431 48 S N 1.032 116.851 115.700 0.198 0.000 2.819 48 S HA 0.251 4.663 4.470 -0.095 0.000 0.299 48 S C 0.145 174.992 174.600 0.412 0.000 1.192 48 S CA 0.135 58.514 58.200 0.298 0.000 0.847 48 S CB 1.189 64.585 63.200 0.327 0.000 1.224 48 S HN 0.370 nan 8.310 nan 0.000 0.537 49 D N 0.049 120.702 120.400 0.422 0.000 2.347 49 D HA 0.011 4.594 4.640 -0.095 0.000 0.215 49 D C 1.144 177.534 176.300 0.149 0.000 0.976 49 D CA 0.543 54.718 54.000 0.291 0.000 0.884 49 D CB -0.185 40.580 40.800 -0.058 0.000 0.915 49 D HN 0.610 nan 8.370 nan 0.000 0.526 50 R N -1.830 118.735 120.500 0.108 0.000 2.544 50 R HA 0.214 4.497 4.340 -0.095 0.000 0.303 50 R C -0.427 175.697 176.300 -0.293 0.000 0.939 50 R CA -0.399 55.621 56.100 -0.134 0.000 1.102 50 R CB 0.374 30.483 30.300 -0.320 0.000 1.440 50 R HN 0.025 nan 8.270 nan 0.000 0.532 51 W N 0.934 122.289 121.300 0.093 0.000 2.606 51 W HA 0.556 5.159 4.660 -0.095 0.000 0.332 51 W C -0.460 176.114 176.519 0.091 0.000 1.052 51 W CA -0.747 56.645 57.345 0.078 0.000 1.223 51 W CB 1.728 31.212 29.460 0.040 0.000 1.383 51 W HN -0.357 nan 8.180 nan 0.000 0.524 52 V N 4.393 124.504 119.914 0.329 0.000 2.638 52 V HA 0.369 4.431 4.120 -0.095 0.000 0.306 52 V C -0.760 175.481 176.094 0.245 0.000 1.052 52 V CA -1.028 61.418 62.300 0.244 0.000 0.885 52 V CB 1.544 33.477 31.823 0.184 0.000 0.999 52 V HN 0.372 nan 8.190 nan 0.000 0.424 53 L N 3.918 125.267 121.223 0.210 0.000 2.379 53 L HA 0.931 5.214 4.340 -0.095 0.000 0.269 53 L C 0.114 177.091 176.870 0.179 0.000 1.084 53 L CA 1.038 55.997 54.840 0.199 0.000 0.802 53 L CB 1.835 44.001 42.059 0.179 0.000 1.175 53 L HN 0.950 nan 8.230 nan 0.000 0.448 54 T N 2.026 116.679 114.554 0.167 0.000 2.676 54 T HA 0.620 4.913 4.350 -0.095 0.000 0.308 54 T C -1.576 173.166 174.700 0.070 0.000 1.740 54 T CA -0.141 62.028 62.100 0.115 0.000 0.982 54 T CB 0.307 69.232 68.868 0.094 0.000 1.724 54 T HN 0.951 nan 8.240 nan 0.000 0.497 55 A N 1.094 123.902 122.820 -0.019 0.000 2.440 55 A HA 0.673 4.936 4.320 -0.095 0.000 0.251 55 A C 1.607 179.058 177.584 -0.222 0.000 1.089 55 A CA 0.448 52.407 52.037 -0.130 0.000 0.779 55 A CB 0.002 18.800 19.000 -0.337 0.000 1.022 55 A HN 1.454 nan 8.150 nan 0.000 0.492 56 A N 1.539 124.189 122.820 -0.284 0.000 2.015 56 A HA -0.122 4.141 4.320 -0.095 0.000 0.219 56 A C 1.743 179.090 177.584 -0.396 0.000 1.163 56 A CA 1.590 53.347 52.037 -0.466 0.000 0.646 56 A CB -0.884 17.532 19.000 -0.973 0.000 0.806 56 A HN 1.081 nan 8.150 nan 0.000 0.448 57 H N -2.078 116.870 119.070 -0.203 0.000 2.546 57 H HA -0.039 4.460 4.556 -0.095 0.000 0.277 57 H C 1.622 176.989 175.328 0.064 0.000 1.004 57 H CA 1.222 57.320 56.048 0.084 0.000 1.231 57 H CB -0.666 29.234 29.762 0.231 0.000 1.382 57 H HN 0.412 nan 8.280 nan 0.000 0.580 58 c N 1.225 119.668 118.600 -0.261 0.000 2.448 58 c HA 0.208 4.721 4.570 -0.095 0.000 0.280 58 c C 1.419 175.498 174.090 -0.018 0.000 1.398 58 c CA -0.045 56.214 56.329 -0.118 0.000 1.774 58 c CB -0.787 41.642 42.510 -0.134 0.000 1.888 58 c HN 0.362 nan 8.230 nan 0.000 0.519 59 L N -0.185 121.026 121.223 -0.020 0.000 2.286 59 L HA 0.521 4.804 4.340 -0.095 0.000 0.265 59 L C 0.231 177.107 176.870 0.011 0.000 1.012 59 L CA -0.121 54.718 54.840 -0.003 0.000 0.818 59 L CB 1.559 43.614 42.059 -0.007 0.000 1.337 59 L HN 0.044 nan 8.230 nan 0.000 0.438 60 T N -3.622 110.912 114.554 -0.034 0.000 2.841 60 T HA 0.205 4.498 4.350 -0.095 0.000 0.283 60 T C 0.802 175.478 174.700 -0.039 0.000 1.000 60 T CA -0.727 61.349 62.100 -0.040 0.000 0.977 60 T CB 1.680 70.522 68.868 -0.044 0.000 0.979 60 T HN 0.734 nan 8.240 nan 0.000 0.446 61 E N 3.396 123.568 120.200 -0.047 0.000 2.301 61 E HA -0.385 3.908 4.350 -0.095 0.000 0.224 61 E C 0.958 177.538 176.600 -0.033 0.000 1.092 61 E CA 2.142 58.515 56.400 -0.044 0.000 0.913 61 E CB -1.005 28.656 29.700 -0.064 0.000 0.776 61 E HN 0.864 nan 8.360 nan 0.000 0.465 62 N N 0.817 119.496 118.700 -0.036 0.000 2.515 62 N HA -0.040 4.643 4.740 -0.095 0.000 0.191 62 N C 0.202 175.695 175.510 -0.028 0.000 1.182 62 N CA 0.464 53.496 53.050 -0.030 0.000 0.879 62 N CB 0.160 38.629 38.487 -0.031 0.000 0.984 62 N HN 0.231 nan 8.380 nan 0.000 0.453 63 D N 0.004 120.386 120.400 -0.029 0.000 2.474 63 D HA 0.177 4.759 4.640 -0.095 0.000 0.213 63 D C 0.249 176.531 176.300 -0.030 0.000 1.120 63 D CA 0.216 54.196 54.000 -0.035 0.000 0.836 63 D CB 1.343 42.119 40.800 -0.040 0.000 1.019 63 D HN 0.127 nan 8.370 nan 0.000 0.507 64 L N 0.594 121.810 121.223 -0.012 0.000 2.323 64 L HA 0.542 4.825 4.340 -0.095 0.000 0.265 64 L C -1.039 175.852 176.870 0.035 0.000 1.012 64 L CA -0.931 53.915 54.840 0.011 0.000 0.820 64 L CB 2.310 44.377 42.059 0.014 0.000 1.334 64 L HN -0.249 nan 8.230 nan 0.000 0.427 65 L N 1.430 122.699 121.223 0.078 0.000 2.434 65 L HA 0.667 4.950 4.340 -0.095 0.000 0.260 65 L C -0.816 176.125 176.870 0.120 0.000 0.983 65 L CA -0.553 54.348 54.840 0.103 0.000 0.820 65 L CB 2.477 44.636 42.059 0.166 0.000 1.361 65 L HN 0.308 nan 8.230 nan 0.000 0.410 66 V N 0.996 120.964 119.914 0.092 0.000 2.513 66 V HA 0.741 4.804 4.120 -0.095 0.000 0.299 66 V C -0.561 175.578 176.094 0.074 0.000 1.035 66 V CA -0.697 61.660 62.300 0.095 0.000 0.889 66 V CB 1.775 33.653 31.823 0.093 0.000 0.988 66 V HN 0.746 nan 8.190 nan 0.000 0.440 67 R N 5.411 125.947 120.500 0.060 0.000 2.320 67 R HA 0.707 4.990 4.340 -0.095 0.000 0.319 67 R C -1.120 175.211 176.300 0.050 0.000 0.969 67 R CA -0.465 55.640 56.100 0.008 0.000 0.857 67 R CB 1.636 31.868 30.300 -0.113 0.000 1.160 67 R HN 0.802 nan 8.270 nan 0.000 0.491 68 I N 0.421 121.034 120.570 0.072 0.000 2.441 68 I HA 0.513 4.626 4.170 -0.095 0.000 0.295 68 I C 0.991 177.166 176.117 0.097 0.000 0.994 68 I CA -0.611 60.757 61.300 0.113 0.000 1.144 68 I CB 2.048 40.130 38.000 0.137 0.000 1.314 68 I HN 0.859 nan 8.210 nan 0.000 0.445 69 G N 3.597 112.469 108.800 0.120 0.000 2.163 69 G HA2 -0.187 3.716 3.960 -0.095 0.000 0.213 69 G HA3 -0.187 3.716 3.960 -0.095 0.000 0.213 69 G C 0.052 174.999 174.900 0.078 0.000 0.991 69 G CA -0.633 44.537 45.100 0.116 0.000 0.653 69 G HN 0.573 nan 8.290 nan 0.000 0.518 70 K N -0.498 119.976 120.400 0.124 0.000 2.298 70 K HA 0.508 4.771 4.320 -0.095 0.000 0.280 70 K C 0.765 177.588 176.600 0.373 0.000 1.032 70 K CA -0.177 56.193 56.287 0.139 0.000 0.958 70 K CB 1.179 33.648 32.500 -0.051 0.000 0.978 70 K HN 0.394 nan 8.250 nan 0.000 0.472 71 H N 0.481 119.655 119.070 0.174 0.000 2.274 71 H HA 0.104 4.593 4.556 -0.112 0.000 0.271 71 H C 0.237 175.755 175.328 0.316 0.000 0.945 71 H CA 0.327 56.499 56.048 0.207 0.000 1.200 71 H CB 0.578 30.355 29.762 0.026 0.000 1.456 71 H HN 0.481 nan 8.280 nan 0.000 0.536 72 S N 0.853 116.658 115.700 0.175 0.000 2.528 72 S HA 0.095 4.508 4.470 -0.095 0.000 0.277 72 S C 1.409 175.915 174.600 -0.156 0.000 1.297 72 S CA -0.348 57.884 58.200 0.053 0.000 1.052 72 S CB 0.742 63.953 63.200 0.019 0.000 0.917 72 S HN 0.549 nan 8.310 nan 0.000 0.492 73 R N 2.511 122.900 120.500 -0.185 0.000 2.064 73 R HA -0.085 4.198 4.340 -0.095 0.000 0.228 73 R C 2.220 178.299 176.300 -0.369 0.000 1.144 73 R CA 2.280 58.065 56.100 -0.524 0.000 0.932 73 R CB -1.103 29.092 30.300 -0.174 0.000 0.833 73 R HN 0.830 nan 8.270 nan 0.000 0.429 74 T N -1.368 113.084 114.554 -0.169 0.000 2.978 74 T HA 0.091 4.384 4.350 -0.095 0.000 0.262 74 T C 0.769 175.407 174.700 -0.104 0.000 1.063 74 T CA 0.079 62.115 62.100 -0.106 0.000 1.140 74 T CB -0.001 68.847 68.868 -0.033 0.000 0.886 74 T HN 0.090 nan 8.240 nan 0.000 0.470 75 R N 0.090 120.531 120.500 -0.100 0.000 2.543 75 R HA 0.581 4.864 4.340 -0.095 0.000 0.268 75 R C -0.195 176.058 176.300 -0.078 0.000 1.067 75 R CA -0.829 55.233 56.100 -0.063 0.000 1.142 75 R CB 0.125 30.400 30.300 -0.042 0.000 1.110 75 R HN 0.345 nan 8.270 nan 0.000 0.549 76 Y N -0.014 120.200 120.300 -0.144 0.000 2.576 76 Y HA 0.309 4.826 4.550 -0.056 0.000 0.406 76 Y C 1.114 176.944 175.900 -0.116 0.000 1.381 76 Y CA -0.107 57.903 58.100 -0.151 0.000 1.763 76 Y CB 0.627 39.013 38.460 -0.123 0.000 1.736 76 Y HN 0.421 nan 8.280 nan 0.000 0.634 77 R N -1.147 118.954 120.500 -0.664 0.000 2.840 77 R HA 0.180 4.463 4.340 -0.095 0.000 0.173 77 R C 0.073 176.193 176.300 -0.299 0.000 0.791 77 R CA 0.502 56.291 56.100 -0.519 0.000 1.069 77 R CB 0.326 30.529 30.300 -0.163 0.000 1.537 77 R HN 0.625 nan 8.270 nan 0.000 0.609 78 N N 0.331 118.899 118.700 -0.219 0.000 2.197 78 N HA 0.099 4.782 4.740 -0.095 0.000 0.228 78 N C 0.824 176.269 175.510 -0.108 0.000 1.212 78 N CA 0.160 53.141 53.050 -0.115 0.000 0.883 78 N CB 1.635 40.085 38.487 -0.060 0.000 1.107 78 N HN 0.301 nan 8.380 nan 0.000 0.519 79 I N 0.276 120.730 120.570 -0.193 0.000 3.196 79 I HA 0.147 4.260 4.170 -0.095 0.000 0.248 79 I C 0.570 176.626 176.117 -0.101 0.000 1.105 79 I CA -0.026 61.163 61.300 -0.186 0.000 1.482 79 I CB 0.219 37.952 38.000 -0.445 0.000 1.400 79 I HN -0.046 nan 8.210 nan 0.000 0.464 80 E N 2.966 123.061 120.200 -0.175 0.000 2.418 80 E HA 0.061 4.354 4.350 -0.095 0.000 0.261 80 E C -0.818 175.753 176.600 -0.047 0.000 1.070 80 E CA -0.279 56.054 56.400 -0.111 0.000 0.931 80 E CB 0.572 30.167 29.700 -0.176 0.000 0.954 80 E HN 0.074 nan 8.360 nan 0.000 0.439 81 K N 3.224 123.635 120.400 0.018 0.000 2.463 81 K HA 0.386 4.649 4.320 -0.095 0.000 0.255 81 K C -0.773 175.864 176.600 0.061 0.000 0.942 81 K CA -0.668 55.653 56.287 0.057 0.000 0.814 81 K CB 1.292 33.840 32.500 0.081 0.000 1.122 81 K HN 0.563 nan 8.250 nan 0.000 0.425 82 I N 1.304 121.919 120.570 0.074 0.000 2.385 82 I HA 0.320 4.433 4.170 -0.095 0.000 0.294 82 I C 0.293 176.441 176.117 0.052 0.000 0.988 82 I CA -0.414 60.922 61.300 0.060 0.000 1.265 82 I CB 1.699 39.734 38.000 0.058 0.000 1.388 82 I HN 0.290 nan 8.210 nan 0.000 0.480 83 S N 5.747 121.476 115.700 0.049 0.000 2.546 83 S HA 0.628 5.040 4.470 -0.095 0.000 0.274 83 S C -0.617 174.003 174.600 0.032 0.000 1.121 83 S CA -0.775 57.447 58.200 0.036 0.000 0.887 83 S CB 2.066 65.287 63.200 0.035 0.000 1.094 83 S HN 0.445 nan 8.310 nan 0.000 0.474 84 M N 2.589 122.197 119.600 0.014 0.000 2.367 84 M HA 0.509 4.932 4.480 -0.095 0.000 0.339 84 M C -1.002 175.289 176.300 -0.015 0.000 1.177 84 M CA -0.551 54.752 55.300 0.004 0.000 1.068 84 M CB 0.847 33.446 32.600 -0.003 0.000 1.602 84 M HN 0.411 nan 8.290 nan 0.000 0.457 85 L N 1.056 122.267 121.223 -0.020 0.000 2.334 85 L HA 0.316 4.599 4.340 -0.095 0.000 0.277 85 L C 1.008 177.840 176.870 -0.062 0.000 1.075 85 L CA -0.247 54.567 54.840 -0.043 0.000 0.804 85 L CB 0.808 42.848 42.059 -0.031 0.000 1.174 85 L HN 0.819 nan 8.230 nan 0.000 0.438 86 E N 1.484 121.630 120.200 -0.090 0.000 2.127 86 E HA 0.060 4.353 4.350 -0.095 0.000 0.191 86 E C 0.069 176.595 176.600 -0.123 0.000 0.964 86 E CA 0.467 56.811 56.400 -0.093 0.000 0.832 86 E CB 0.724 30.364 29.700 -0.101 0.000 0.790 86 E HN 0.540 nan 8.360 nan 0.000 0.465 87 K N -0.074 120.230 120.400 -0.160 0.000 2.598 87 K HA 0.316 4.579 4.320 -0.095 0.000 0.271 87 K C -1.869 174.544 176.600 -0.313 0.000 0.947 87 K CA -0.443 55.672 56.287 -0.288 0.000 0.854 87 K CB 1.188 33.406 32.500 -0.470 0.000 1.401 87 K HN -0.080 nan 8.250 nan 0.000 0.415 88 I N 3.877 124.234 120.570 -0.354 0.000 2.412 88 I HA 0.379 4.492 4.170 -0.095 0.000 0.296 88 I C -1.132 174.789 176.117 -0.328 0.000 0.987 88 I CA -0.868 60.324 61.300 -0.180 0.000 1.180 88 I CB 1.031 38.992 38.000 -0.066 0.000 1.340 88 I HN 0.513 nan 8.210 nan 0.000 0.455 89 Y N 6.164 126.540 120.300 0.127 0.000 2.338 89 Y HA 0.569 5.061 4.550 -0.096 0.000 0.333 89 Y C -0.179 175.944 175.900 0.372 0.000 0.968 89 Y CA -0.813 57.406 58.100 0.198 0.000 1.123 89 Y CB 1.226 39.775 38.460 0.147 0.000 1.165 89 Y HN 0.262 nan 8.280 nan 0.000 0.452 90 I N 3.287 124.131 120.570 0.458 0.000 2.404 90 I HA 0.186 4.299 4.170 -0.095 0.000 0.293 90 I C 0.187 176.430 176.117 0.211 0.000 0.992 90 I CA -0.998 60.497 61.300 0.325 0.000 1.149 90 I CB 1.177 39.291 38.000 0.190 0.000 1.315 90 I HN 0.658 nan 8.210 nan 0.000 0.446 91 H N 8.795 127.631 119.070 -0.391 0.000 3.214 91 H HA -0.026 4.472 4.556 -0.096 0.000 0.291 91 H C -1.475 173.720 175.328 -0.223 0.000 0.926 91 H CA -0.397 55.079 56.048 -0.953 0.000 1.409 91 H CB 1.039 30.211 29.762 -0.983 0.000 1.406 91 H HN 0.373 nan 8.280 nan 0.000 0.561 92 P HA -0.132 nan 4.420 nan 0.000 0.223 92 P C 0.553 177.938 177.300 0.142 0.000 1.144 92 P CA 1.270 64.403 63.100 0.056 0.000 0.783 92 P CB 0.187 31.902 31.700 0.024 0.000 0.771 93 R N -2.080 118.587 120.500 0.279 0.000 2.509 93 R HA 0.110 4.393 4.340 -0.095 0.000 0.300 93 R C 0.287 176.652 176.300 0.109 0.000 0.985 93 R CA -0.723 55.485 56.100 0.180 0.000 1.092 93 R CB -0.247 30.138 30.300 0.142 0.000 1.237 93 R HN 0.087 nan 8.270 nan 0.000 0.546 94 Y N 2.653 122.974 120.300 0.035 0.000 2.865 94 Y HA -0.119 4.374 4.550 -0.094 0.000 0.338 94 Y C 0.140 176.068 175.900 0.048 0.000 1.269 94 Y CA -0.388 57.735 58.100 0.038 0.000 1.585 94 Y CB -0.035 38.502 38.460 0.130 0.000 1.224 94 Y HN -0.078 nan 8.280 nan 0.000 0.554 95 N N 8.545 127.128 118.700 -0.194 0.000 3.229 95 N HA 0.016 4.699 4.740 -0.095 0.000 0.275 95 N C 0.008 175.171 175.510 -0.579 0.000 1.225 95 N CA -0.580 52.220 53.050 -0.415 0.000 1.119 95 N CB -0.408 37.930 38.487 -0.247 0.000 1.392 95 N HN 0.755 nan 8.380 nan 0.000 0.520 96 W N 2.535 123.284 121.300 -0.917 0.000 3.227 96 W HA 0.090 4.693 4.660 -0.095 0.000 0.353 96 W C 0.883 177.202 176.519 -0.333 0.000 1.155 96 W CA -0.499 56.430 57.345 -0.694 0.000 1.783 96 W CB -0.977 28.089 29.460 -0.656 0.000 0.899 96 W HN 0.488 nan 8.180 nan 0.000 0.750 97 E N 3.088 123.072 120.200 -0.360 0.000 2.170 97 E HA -0.348 3.945 4.350 -0.095 0.000 0.229 97 E C 1.088 177.518 176.600 -0.284 0.000 1.074 97 E CA 2.822 59.057 56.400 -0.275 0.000 0.930 97 E CB -0.245 29.312 29.700 -0.239 0.000 0.806 97 E HN 0.411 nan 8.360 nan 0.000 0.478 98 N N -0.840 117.694 118.700 -0.277 0.000 2.387 98 N HA 0.050 4.733 4.740 -0.095 0.000 0.259 98 N C -0.151 175.191 175.510 -0.280 0.000 1.369 98 N CA 0.036 52.872 53.050 -0.357 0.000 0.867 98 N CB -0.250 38.065 38.487 -0.288 0.000 1.341 98 N HN 0.326 nan 8.380 nan 0.000 0.495 99 L N -0.238 120.895 121.223 -0.150 0.000 3.742 99 L HA -0.266 4.016 4.340 -0.095 0.000 0.431 99 L C -0.463 176.527 176.870 0.201 0.000 1.220 99 L CA 0.759 55.662 54.840 0.106 0.000 0.863 99 L CB -1.674 40.474 42.059 0.148 0.000 1.751 99 L HN 0.311 nan 8.230 nan 0.000 0.922 100 D N 0.956 121.408 120.400 0.086 0.000 2.389 100 D HA 0.285 4.868 4.640 -0.095 0.000 0.247 100 D C 1.005 177.369 176.300 0.107 0.000 1.128 100 D CA 0.151 54.201 54.000 0.083 0.000 0.884 100 D CB 0.480 41.278 40.800 -0.004 0.000 1.194 100 D HN 0.224 nan 8.370 nan 0.000 0.441 101 R N 1.338 121.865 120.500 0.044 0.000 3.656 101 R HA -0.202 4.081 4.340 -0.095 0.000 0.297 101 R C -0.690 175.639 176.300 0.048 0.000 1.166 101 R CA 0.562 56.610 56.100 -0.088 0.000 0.799 101 R CB -1.876 28.184 30.300 -0.400 0.000 1.285 101 R HN 0.470 nan 8.270 nan 0.000 0.477 102 D N 1.449 121.950 120.400 0.167 0.000 2.489 102 D HA 0.278 4.861 4.640 -0.095 0.000 0.237 102 D C -0.177 176.145 176.300 0.036 0.000 1.212 102 D CA 0.448 54.510 54.000 0.102 0.000 1.058 102 D CB 0.019 41.001 40.800 0.302 0.000 1.098 102 D HN 0.383 nan 8.370 nan 0.000 0.509 103 I N 1.078 121.625 120.570 -0.037 0.000 2.775 103 I HA 0.642 4.755 4.170 -0.095 0.000 0.295 103 I C -1.834 174.363 176.117 0.135 0.000 1.287 103 I CA -0.570 60.790 61.300 0.100 0.000 1.029 103 I CB 1.743 39.877 38.000 0.224 0.000 1.282 103 I HN 0.273 nan 8.210 nan 0.000 0.426 104 A N 7.153 130.135 122.820 0.270 0.000 2.572 104 A HA 0.842 5.105 4.320 -0.095 0.000 0.295 104 A C -2.116 175.701 177.584 0.388 0.000 1.072 104 A CA -0.546 51.714 52.037 0.371 0.000 0.691 104 A CB 1.783 20.886 19.000 0.171 0.000 1.291 104 A HN 0.622 nan 8.150 nan 0.000 0.404 105 L N 1.151 122.631 121.223 0.428 0.000 2.362 105 L HA 0.696 4.979 4.340 -0.095 0.000 0.271 105 L C -0.628 176.511 176.870 0.447 0.000 1.002 105 L CA -0.390 54.676 54.840 0.377 0.000 0.818 105 L CB 2.146 44.341 42.059 0.227 0.000 1.298 105 L HN 0.797 nan 8.230 nan 0.000 0.420 106 M N 2.644 122.473 119.600 0.381 0.000 2.464 106 M HA 0.452 4.875 4.480 -0.095 0.000 0.308 106 M C -0.913 175.447 176.300 0.100 0.000 1.127 106 M CA -0.643 54.798 55.300 0.235 0.000 0.913 106 M CB 2.659 35.341 32.600 0.136 0.000 1.689 106 M HN 0.251 nan 8.290 nan 0.000 0.445 107 K N 2.825 123.176 120.400 -0.082 0.000 2.274 107 K HA 0.633 4.896 4.320 -0.095 0.000 0.262 107 K C -1.552 174.897 176.600 -0.252 0.000 0.961 107 K CA -0.358 55.662 56.287 -0.445 0.000 0.833 107 K CB 0.985 33.173 32.500 -0.519 0.000 1.102 107 K HN 0.682 nan 8.250 nan 0.000 0.436 108 L N 4.951 126.015 121.223 -0.265 0.000 2.349 108 L HA 0.254 4.537 4.340 -0.095 0.000 0.275 108 L C 1.379 178.166 176.870 -0.139 0.000 1.115 108 L CA -0.408 54.347 54.840 -0.142 0.000 0.820 108 L CB 0.971 42.971 42.059 -0.098 0.000 1.135 108 L HN 0.794 nan 8.230 nan 0.000 0.445 109 K N 1.336 121.685 120.400 -0.085 0.000 2.209 109 K HA -0.046 4.217 4.320 -0.095 0.000 0.204 109 K C 0.127 176.693 176.600 -0.057 0.000 1.048 109 K CA 1.336 57.583 56.287 -0.066 0.000 0.940 109 K CB 0.306 32.780 32.500 -0.043 0.000 0.729 109 K HN 0.348 nan 8.250 nan 0.000 0.451 110 K N 0.079 120.446 120.400 -0.054 0.000 2.527 110 K HA 0.351 4.614 4.320 -0.095 0.000 0.260 110 K C -2.841 173.733 176.600 -0.043 0.000 0.937 110 K CA -2.348 53.914 56.287 -0.042 0.000 0.826 110 K CB 1.856 34.342 32.500 -0.024 0.000 1.359 110 K HN -0.227 nan 8.250 nan 0.000 0.434 111 P HA 0.228 nan 4.420 nan 0.000 0.275 111 P C -0.570 176.714 177.300 -0.027 0.000 1.266 111 P CA -0.685 62.390 63.100 -0.042 0.000 0.793 111 P CB 0.488 32.153 31.700 -0.058 0.000 1.074 112 V N -3.106 116.799 119.914 -0.015 0.000 2.628 112 V HA 0.830 4.892 4.120 -0.095 0.000 0.306 112 V C -0.182 175.851 176.094 -0.103 0.000 1.045 112 V CA -1.491 60.820 62.300 0.018 0.000 0.905 112 V CB 1.016 32.923 31.823 0.141 0.000 0.997 112 V HN 0.641 nan 8.190 nan 0.000 0.436 113 A N 4.053 126.845 122.820 -0.048 0.000 2.366 113 A HA 0.754 5.016 4.320 -0.095 0.000 0.272 113 A C -0.343 177.292 177.584 0.084 0.000 1.135 113 A CA -0.252 51.730 52.037 -0.091 0.000 0.804 113 A CB -0.185 18.800 19.000 -0.024 0.000 1.064 113 A HN 0.667 nan 8.150 nan 0.000 0.499 114 F N 1.501 121.498 119.950 0.078 0.000 2.378 114 F HA 0.576 5.045 4.527 -0.098 0.000 0.319 114 F C 1.309 177.161 175.800 0.086 0.000 1.155 114 F CA -0.074 57.993 58.000 0.112 0.000 1.157 114 F CB 0.869 39.973 39.000 0.173 0.000 1.252 114 F HN 0.787 nan 8.300 nan 0.000 0.550 115 S N -1.048 114.830 115.700 0.297 0.000 3.003 115 S HA 0.307 4.720 4.470 -0.095 0.000 0.313 115 S C 0.019 174.591 174.600 -0.047 0.000 1.230 115 S CA -0.626 57.634 58.200 0.100 0.000 0.977 115 S CB 0.998 64.257 63.200 0.099 0.000 1.340 115 S HN 0.322 nan 8.310 nan 0.000 0.608 116 D N -0.051 120.184 120.400 -0.276 0.000 2.234 116 D HA 0.176 4.759 4.640 -0.095 0.000 0.205 116 D C 0.892 176.812 176.300 -0.633 0.000 0.962 116 D CA 1.243 54.910 54.000 -0.555 0.000 0.855 116 D CB -0.199 40.087 40.800 -0.858 0.000 0.951 116 D HN 0.548 nan 8.370 nan 0.000 0.500 117 Y N -0.446 119.838 120.300 -0.027 0.000 2.462 117 Y HA 0.357 4.874 4.550 -0.055 0.000 0.253 117 Y C 0.719 176.605 175.900 -0.023 0.000 1.095 117 Y CA -0.213 57.861 58.100 -0.044 0.000 1.283 117 Y CB 0.685 39.129 38.460 -0.027 0.000 1.138 117 Y HN -0.202 nan 8.280 nan 0.000 0.522 118 I N 0.596 121.247 120.570 0.134 0.000 2.410 118 I HA 0.415 4.528 4.170 -0.095 0.000 0.286 118 I C -1.131 175.053 176.117 0.111 0.000 1.009 118 I CA -0.519 60.867 61.300 0.144 0.000 1.111 118 I CB 1.366 39.501 38.000 0.224 0.000 1.262 118 I HN 0.021 nan 8.210 nan 0.000 0.443 119 H N 6.838 125.822 119.070 -0.144 0.000 3.112 119 H HA 0.411 4.909 4.556 -0.097 0.000 0.347 119 H C -2.960 172.284 175.328 -0.140 0.000 1.188 119 H CA -1.091 54.765 56.048 -0.321 0.000 1.240 119 H CB 3.062 32.758 29.762 -0.110 0.000 1.920 119 H HN 0.218 nan 8.280 nan 0.000 0.535 120 P HA 0.129 nan 4.420 nan 0.000 0.279 120 P C -0.646 176.509 177.300 -0.242 0.000 1.239 120 P CA -0.286 62.570 63.100 -0.407 0.000 0.789 120 P CB 1.581 32.987 31.700 -0.489 0.000 0.933 121 V N 3.694 123.423 119.914 -0.308 0.000 2.716 121 V HA 0.270 4.333 4.120 -0.095 0.000 0.304 121 V C -0.273 175.553 176.094 -0.447 0.000 1.053 121 V CA -0.435 61.422 62.300 -0.739 0.000 0.984 121 V CB 1.117 32.268 31.823 -1.121 0.000 1.021 121 V HN 0.653 nan 8.190 nan 0.000 0.467 122 C N 6.068 125.054 119.300 -0.523 0.000 2.463 122 C HA 0.486 4.889 4.460 -0.095 0.000 0.380 122 C C 0.217 175.083 174.990 -0.208 0.000 1.264 122 C CA -0.867 57.884 59.018 -0.444 0.000 2.161 122 C CB -0.013 27.189 27.740 -0.896 0.000 2.515 122 C HN 0.752 nan 8.230 nan 0.000 0.565 123 L N 5.313 126.517 121.223 -0.032 0.000 2.292 123 L HA 0.349 4.632 4.340 -0.095 0.000 0.284 123 L C -1.619 175.432 176.870 0.301 0.000 1.065 123 L CA -1.310 53.603 54.840 0.122 0.000 0.806 123 L CB 1.004 43.115 42.059 0.086 0.000 1.175 123 L HN 0.485 nan 8.230 nan 0.000 0.431 124 P HA 0.002 nan 4.420 nan 0.000 0.271 124 P C -1.479 175.939 177.300 0.197 0.000 1.233 124 P CA -0.142 63.102 63.100 0.240 0.000 0.795 124 P CB 0.398 32.167 31.700 0.114 0.000 0.936 125 D N -2.903 117.489 120.400 -0.014 0.000 2.601 125 D HA 0.314 4.897 4.640 -0.095 0.000 0.230 125 D C 1.056 177.148 176.300 -0.347 0.000 1.106 125 D CA -1.046 52.939 54.000 -0.025 0.000 0.873 125 D CB 1.259 42.056 40.800 -0.004 0.000 1.515 125 D HN 0.176 nan 8.370 nan 0.000 0.468 126 R N -0.096 120.221 120.500 -0.305 0.000 2.174 126 R HA -0.270 4.012 4.340 -0.095 0.000 0.253 126 R C 1.179 177.198 176.300 -0.469 0.000 1.165 126 R CA 1.802 57.555 56.100 -0.578 0.000 0.984 126 R CB 0.079 30.343 30.300 -0.060 0.000 0.873 126 R HN 0.613 nan 8.270 nan 0.000 0.456 127 E N -0.496 119.522 120.200 -0.304 0.000 2.216 127 E HA 0.024 4.317 4.350 -0.095 0.000 0.192 127 E C -0.330 176.096 176.600 -0.289 0.000 0.973 127 E CA 0.649 56.903 56.400 -0.244 0.000 0.851 127 E CB 0.379 29.982 29.700 -0.161 0.000 0.804 127 E HN 0.111 nan 8.360 nan 0.000 0.477 128 T N 1.880 116.221 114.554 -0.355 0.000 2.784 128 T HA 0.212 4.505 4.350 -0.095 0.000 0.291 128 T C 0.836 175.302 174.700 -0.390 0.000 0.942 128 T CA 0.699 62.546 62.100 -0.422 0.000 1.161 128 T CB 0.266 68.721 68.868 -0.689 0.000 0.885 128 T HN 0.289 nan 8.240 nan 0.000 0.534 129 L N 1.330 122.432 121.223 -0.201 0.000 2.072 129 L HA -0.161 4.122 4.340 -0.095 0.000 0.487 129 L C 1.037 177.736 176.870 -0.285 0.000 0.716 129 L CA 0.474 55.232 54.840 -0.136 0.000 3.179 129 L CB -1.169 40.825 42.059 -0.108 0.000 0.702 129 L HN 0.499 nan 8.230 nan 0.000 0.758 130 L N 2.758 123.778 121.223 -0.339 0.000 3.053 130 L HA 0.032 4.315 4.340 -0.095 0.000 0.244 130 L C 0.531 177.149 176.870 -0.420 0.000 1.430 130 L CA 0.815 55.415 54.840 -0.400 0.000 1.143 130 L CB -0.518 41.288 42.059 -0.423 0.000 1.539 130 L HN 0.308 nan 8.230 nan 0.000 0.442 131 Q N 0.494 119.936 119.800 -0.596 0.000 2.309 131 Q HA 0.536 4.819 4.340 -0.095 0.000 0.264 131 Q C -0.073 175.646 176.000 -0.468 0.000 1.008 131 Q CA -0.668 54.706 55.803 -0.714 0.000 0.853 131 Q CB 2.595 30.549 28.738 -1.306 0.000 1.314 131 Q HN 0.438 nan 8.270 nan 0.000 0.448 132 A N 0.966 123.630 122.820 -0.260 0.000 2.451 132 A HA 0.499 4.762 4.320 -0.095 0.000 0.266 132 A C 1.030 178.625 177.584 0.019 0.000 1.119 132 A CA 0.926 52.900 52.037 -0.105 0.000 0.786 132 A CB -0.502 18.445 19.000 -0.089 0.000 1.061 132 A HN 0.989 nan 8.150 nan 0.000 0.503 133 G N 1.061 109.909 108.800 0.080 0.000 2.253 133 G HA2 -0.187 3.716 3.960 -0.095 0.000 0.209 133 G HA3 -0.187 3.716 3.960 -0.095 0.000 0.209 133 G C 0.032 175.059 174.900 0.212 0.000 0.997 133 G CA 0.007 45.190 45.100 0.138 0.000 0.640 133 G HN 0.643 nan 8.290 nan 0.000 0.496 134 Y N 1.509 121.777 120.300 -0.053 0.000 2.326 134 Y HA 0.622 5.114 4.550 -0.095 0.000 0.333 134 Y C 1.087 176.967 175.900 -0.034 0.000 1.240 134 Y CA -0.453 57.616 58.100 -0.052 0.000 1.365 134 Y CB 0.678 39.095 38.460 -0.072 0.000 1.289 134 Y HN 0.112 nan 8.280 nan 0.000 0.548 135 K N 0.645 121.087 120.400 0.070 0.000 2.208 135 K HA 0.757 5.020 4.320 -0.095 0.000 0.247 135 K C -0.088 176.504 176.600 -0.014 0.000 0.953 135 K CA -0.810 55.495 56.287 0.030 0.000 0.837 135 K CB 1.904 34.397 32.500 -0.011 0.000 1.131 135 K HN 0.824 nan 8.250 nan 0.000 0.431 136 G N 0.692 109.416 108.800 -0.128 0.000 2.658 136 G HA2 0.597 4.500 3.960 -0.095 0.000 0.292 136 G HA3 0.597 4.500 3.960 -0.095 0.000 0.292 136 G C -1.537 173.067 174.900 -0.493 0.000 1.320 136 G CA -0.659 44.086 45.100 -0.593 0.000 0.933 136 G HN 0.434 nan 8.290 nan 0.000 0.476 137 R N -0.634 119.567 120.500 -0.499 0.000 2.562 137 R HA 0.678 4.961 4.340 -0.095 0.000 0.298 137 R C -1.166 174.983 176.300 -0.252 0.000 0.961 137 R CA -0.365 55.600 56.100 -0.225 0.000 0.881 137 R CB 2.051 32.328 30.300 -0.039 0.000 1.159 137 R HN 0.367 nan 8.270 nan 0.000 0.450 138 V N 2.786 122.648 119.914 -0.086 0.000 2.680 138 V HA 0.598 4.661 4.120 -0.095 0.000 0.309 138 V C -0.322 175.769 176.094 -0.006 0.000 1.052 138 V CA -0.722 61.597 62.300 0.033 0.000 0.908 138 V CB 1.935 33.873 31.823 0.193 0.000 1.001 138 V HN 1.017 nan 8.190 nan 0.000 0.431 139 T N -0.032 114.511 114.554 -0.018 0.000 2.901 139 T HA 0.982 5.275 4.350 -0.095 0.000 0.293 139 T C -0.198 174.410 174.700 -0.153 0.000 1.084 139 T CA -0.351 61.666 62.100 -0.138 0.000 1.008 139 T CB 2.145 70.878 68.868 -0.225 0.000 1.170 139 T HN 1.761 nan 8.240 nan 0.000 0.509 140 G N -0.467 108.140 108.800 -0.321 0.000 2.358 140 G HA2 0.313 4.216 3.960 -0.095 0.000 0.303 140 G HA3 0.313 4.216 3.960 -0.095 0.000 0.303 140 G C -0.990 173.729 174.900 -0.303 0.000 1.537 140 G CA -0.879 44.043 45.100 -0.297 0.000 0.928 140 G HN 0.696 nan 8.290 nan 0.000 0.656 141 W N 1.341 122.654 121.300 0.020 0.000 3.305 141 W HA 0.385 4.991 4.660 -0.091 0.000 0.392 141 W C 1.136 177.673 176.519 0.031 0.000 1.121 141 W CA -0.060 57.292 57.345 0.011 0.000 1.909 141 W CB 0.637 30.103 29.460 0.009 0.000 1.065 141 W HN 0.820 nan 8.180 nan 0.000 0.714 142 G N 1.365 110.280 108.800 0.192 0.000 2.616 142 G HA2 0.022 3.925 3.960 -0.095 0.000 0.268 142 G HA3 0.022 3.925 3.960 -0.095 0.000 0.268 142 G C 0.343 175.310 174.900 0.113 0.000 1.213 142 G CA -0.591 44.598 45.100 0.148 0.000 0.926 142 G HN -0.082 nan 8.290 nan 0.000 0.523 143 N N -0.595 118.163 118.700 0.097 0.000 2.294 143 N HA -0.063 4.620 4.740 -0.095 0.000 0.248 143 N C 1.189 176.739 175.510 0.067 0.000 1.242 143 N CA 0.033 53.130 53.050 0.077 0.000 0.848 143 N CB 1.127 39.655 38.487 0.068 0.000 1.084 143 N HN 0.339 nan 8.380 nan 0.000 0.457 144 L N 0.425 121.683 121.223 0.057 0.000 2.509 144 L HA 0.078 4.361 4.340 -0.095 0.000 0.222 144 L C 0.286 177.181 176.870 0.042 0.000 1.123 144 L CA 0.837 55.705 54.840 0.047 0.000 0.856 144 L CB 0.098 42.183 42.059 0.043 0.000 0.985 144 L HN 0.332 nan 8.230 nan 0.000 0.456 145 K N -0.410 120.015 120.400 0.043 0.000 2.568 145 K HA 0.205 4.468 4.320 -0.095 0.000 0.273 145 K C -0.854 175.770 176.600 0.040 0.000 0.951 145 K CA -0.627 55.683 56.287 0.037 0.000 0.854 145 K CB 1.890 34.408 32.500 0.031 0.000 1.424 145 K HN -0.151 nan 8.250 nan 0.000 0.427 151 Q N 2.489 122.324 119.800 0.058 0.000 2.274 151 Q HA 0.508 4.791 4.340 -0.095 0.000 0.256 151 Q C -2.312 173.732 176.000 0.074 0.000 0.927 151 Q CA -1.589 54.258 55.803 0.075 0.000 0.939 151 Q CB 2.068 30.849 28.738 0.071 0.000 1.201 151 Q HN 0.255 nan 8.270 nan 0.000 0.426 152 P HA 0.059 nan 4.420 nan 0.000 0.276 152 P C -0.307 177.055 177.300 0.103 0.000 1.244 152 P CA -0.338 62.815 63.100 0.088 0.000 0.801 152 P CB 1.471 33.224 31.700 0.088 0.000 1.006 153 S N -0.177 115.570 115.700 0.079 0.000 2.439 153 S HA 0.096 4.509 4.470 -0.095 0.000 0.224 153 S C 1.006 175.662 174.600 0.094 0.000 1.029 153 S CA 0.238 58.481 58.200 0.072 0.000 0.946 153 S CB -0.167 63.065 63.200 0.053 0.000 0.797 153 S HN 0.298 nan 8.310 nan 0.000 0.504 154 V N 1.506 121.467 119.914 0.078 0.000 3.046 154 V HA 0.484 4.547 4.120 -0.095 0.000 0.316 154 V C -0.394 175.671 176.094 -0.049 0.000 1.104 154 V CA -1.248 61.041 62.300 -0.019 0.000 1.006 154 V CB 1.944 33.734 31.823 -0.056 0.000 1.058 154 V HN 0.434 nan 8.190 nan 0.000 0.440 155 L N 3.278 124.333 121.223 -0.280 0.000 2.540 155 L HA 0.165 4.448 4.340 -0.095 0.000 0.276 155 L C 0.221 176.873 176.870 -0.363 0.000 1.212 155 L CA 0.904 55.381 54.840 -0.606 0.000 0.893 155 L CB 0.257 41.840 42.059 -0.793 0.000 1.138 155 L HN 0.614 nan 8.230 nan 0.000 0.491 156 Q N 3.439 123.050 119.800 -0.315 0.000 2.195 156 Q HA 0.744 5.027 4.340 -0.095 0.000 0.250 156 Q C -1.044 174.856 176.000 -0.167 0.000 0.988 156 Q CA -0.652 55.051 55.803 -0.167 0.000 0.911 156 Q CB 2.165 30.850 28.738 -0.088 0.000 1.258 156 Q HN 0.547 nan 8.270 nan 0.000 0.475 157 V N -0.243 119.616 119.914 -0.092 0.000 3.178 157 V HA 0.730 4.793 4.120 -0.095 0.000 0.302 157 V C -1.051 175.034 176.094 -0.014 0.000 1.262 157 V CA -0.771 61.486 62.300 -0.071 0.000 1.030 157 V CB 2.591 34.358 31.823 -0.094 0.000 1.074 157 V HN 0.521 nan 8.190 nan 0.000 0.438 158 V N 1.903 121.821 119.914 0.006 0.000 3.177 158 V HA 0.605 4.668 4.120 -0.095 0.000 0.287 158 V C -2.056 174.071 176.094 0.056 0.000 1.465 158 V CA -0.569 61.764 62.300 0.055 0.000 1.020 158 V CB 2.901 34.775 31.823 0.085 0.000 1.152 158 V HN 0.980 nan 8.190 nan 0.000 0.448 159 N N 4.892 123.651 118.700 0.099 0.000 2.479 159 N HA 0.687 5.370 4.740 -0.095 0.000 0.261 159 N C -1.269 174.303 175.510 0.103 0.000 0.979 159 N CA -0.181 52.917 53.050 0.079 0.000 0.930 159 N CB 1.712 40.252 38.487 0.087 0.000 1.172 159 N HN 0.606 nan 8.380 nan 0.000 0.499 160 L N 2.642 123.875 121.223 0.017 0.000 2.365 160 L HA 0.636 4.919 4.340 -0.095 0.000 0.273 160 L C -2.227 174.595 176.870 -0.080 0.000 1.000 160 L CA -1.925 52.850 54.840 -0.109 0.000 0.819 160 L CB 2.520 44.640 42.059 0.101 0.000 1.284 160 L HN 0.209 nan 8.230 nan 0.000 0.418 161 P HA 0.223 nan 4.420 nan 0.000 0.276 161 P C -0.905 176.394 177.300 -0.001 0.000 1.261 161 P CA -0.452 62.588 63.100 -0.100 0.000 0.800 161 P CB 1.020 32.613 31.700 -0.179 0.000 1.066 162 I N 1.008 121.596 120.570 0.030 0.000 2.342 162 I HA 0.147 4.260 4.170 -0.095 0.000 0.291 162 I C 0.362 176.435 176.117 -0.074 0.000 1.010 162 I CA -0.602 60.692 61.300 -0.010 0.000 1.308 162 I CB 0.698 38.657 38.000 -0.069 0.000 1.400 162 I HN 0.026 nan 8.210 nan 0.000 0.488 163 V N 6.217 126.047 119.914 -0.140 0.000 2.481 163 V HA 0.220 4.283 4.120 -0.095 0.000 0.286 163 V C 0.349 176.328 176.094 -0.191 0.000 1.042 163 V CA -0.979 61.181 62.300 -0.232 0.000 0.928 163 V CB 1.138 32.644 31.823 -0.529 0.000 0.986 163 V HN 0.639 nan 8.190 nan 0.000 0.462 164 E N 2.365 122.475 120.200 -0.149 0.000 2.459 164 E HA 0.047 4.340 4.350 -0.095 0.000 0.264 164 E C 1.114 177.654 176.600 -0.100 0.000 1.055 164 E CA 0.143 56.482 56.400 -0.102 0.000 0.957 164 E CB 0.343 30.001 29.700 -0.071 0.000 0.952 164 E HN 0.516 nan 8.360 nan 0.000 0.448 165 R N 2.801 123.269 120.500 -0.053 0.000 2.094 165 R HA -0.141 4.142 4.340 -0.095 0.000 0.239 165 R C -0.824 175.474 176.300 -0.004 0.000 1.137 165 R CA 1.706 57.796 56.100 -0.016 0.000 0.943 165 R CB -1.059 29.250 30.300 0.014 0.000 0.850 165 R HN 0.507 nan 8.270 nan 0.000 0.433 166 P HA -0.179 nan 4.420 nan 0.000 0.212 166 P C 1.523 178.829 177.300 0.010 0.000 1.178 166 P CA 1.408 64.514 63.100 0.010 0.000 0.915 166 P CB -0.233 31.469 31.700 0.004 0.000 0.788 167 V N 0.182 120.079 119.914 -0.029 0.000 2.278 167 V HA -0.335 3.728 4.120 -0.095 0.000 0.251 167 V C 2.895 178.948 176.094 -0.069 0.000 1.062 167 V CA 2.388 64.656 62.300 -0.053 0.000 1.038 167 V CB -1.788 29.956 31.823 -0.133 0.000 0.646 167 V HN 0.186 nan 8.190 nan 0.000 0.447 168 c N -0.637 117.883 118.600 -0.134 0.000 2.413 168 c HA -0.200 4.313 4.570 -0.095 0.000 0.276 168 c C 2.812 177.032 174.090 0.217 0.000 1.236 168 c CA 1.542 57.835 56.329 -0.061 0.000 1.735 168 c CB -0.973 41.465 42.510 -0.120 0.000 2.031 168 c HN 0.589 nan 8.230 nan 0.000 0.474 169 K N 0.557 121.049 120.400 0.153 0.000 2.057 169 K HA -0.160 4.103 4.320 -0.095 0.000 0.207 169 K C 0.859 177.545 176.600 0.144 0.000 1.049 169 K CA 1.757 58.140 56.287 0.160 0.000 0.931 169 K CB -0.213 32.348 32.500 0.101 0.000 0.714 169 K HN 0.389 nan 8.250 nan 0.000 0.440 170 D N -0.409 120.063 120.400 0.120 0.000 2.324 170 D HA -0.044 4.539 4.640 -0.095 0.000 0.235 170 D C 1.107 177.498 176.300 0.152 0.000 1.095 170 D CA 0.417 54.485 54.000 0.114 0.000 0.871 170 D CB 0.472 41.322 40.800 0.084 0.000 0.906 170 D HN 0.228 nan 8.370 nan 0.000 0.522 171 S N -2.137 113.692 115.700 0.214 0.000 2.540 171 S HA 0.132 4.545 4.470 -0.095 0.000 0.222 171 S C 0.775 175.513 174.600 0.230 0.000 1.008 171 S CA -0.221 58.138 58.200 0.265 0.000 0.939 171 S CB 0.800 64.265 63.200 0.443 0.000 0.865 171 S HN 0.053 nan 8.310 nan 0.000 0.499 172 T N 0.143 114.814 114.554 0.195 0.000 2.841 172 T HA 0.495 4.788 4.350 -0.095 0.000 0.296 172 T C -0.091 174.650 174.700 0.068 0.000 1.166 172 T CA -0.758 61.425 62.100 0.138 0.000 1.007 172 T CB 1.637 70.611 68.868 0.178 0.000 1.253 172 T HN 0.133 nan 8.240 nan 0.000 0.511 173 R N 0.983 121.493 120.500 0.016 0.000 2.254 173 R HA 0.313 4.596 4.340 -0.095 0.000 0.195 173 R C 0.644 176.902 176.300 -0.070 0.000 0.957 173 R CA 0.077 56.165 56.100 -0.020 0.000 1.024 173 R CB -0.056 30.225 30.300 -0.031 0.000 0.952 173 R HN 0.520 nan 8.270 nan 0.000 0.484 174 I N 1.452 121.950 120.570 -0.121 0.000 3.060 174 I HA -0.016 4.097 4.170 -0.095 0.000 0.285 174 I C 0.906 176.944 176.117 -0.132 0.000 1.190 174 I CA -0.061 61.101 61.300 -0.231 0.000 1.363 174 I CB 0.359 38.034 38.000 -0.540 0.000 1.396 174 I HN -0.083 nan 8.210 nan 0.000 0.607 175 R N 5.208 125.619 120.500 -0.148 0.000 2.215 175 R HA 0.349 4.632 4.340 -0.095 0.000 0.336 175 R C -0.978 175.314 176.300 -0.013 0.000 0.996 175 R CA -0.745 55.317 56.100 -0.063 0.000 0.847 175 R CB 0.414 30.671 30.300 -0.072 0.000 1.127 175 R HN 0.411 nan 8.270 nan 0.000 0.465 176 I N 4.016 124.629 120.570 0.073 0.000 2.575 176 I HA 0.113 4.226 4.170 -0.095 0.000 0.285 176 I C 1.180 177.376 176.117 0.131 0.000 1.085 176 I CA 0.124 61.529 61.300 0.174 0.000 1.403 176 I CB 1.093 39.244 38.000 0.252 0.000 1.409 176 I HN 0.728 nan 8.210 nan 0.000 0.557 177 T N 0.377 115.026 114.554 0.158 0.000 2.883 177 T HA 0.385 4.678 4.350 -0.095 0.000 0.284 177 T C 0.556 175.329 174.700 0.122 0.000 1.041 177 T CA -0.568 61.595 62.100 0.104 0.000 1.007 177 T CB 1.672 70.579 68.868 0.065 0.000 1.220 177 T HN 0.400 nan 8.240 nan 0.000 0.552 178 D N 0.322 120.765 120.400 0.071 0.000 2.269 178 D HA 0.021 4.604 4.640 -0.095 0.000 0.208 178 D C 1.065 177.389 176.300 0.039 0.000 0.963 178 D CA 0.737 54.765 54.000 0.047 0.000 0.864 178 D CB -0.124 40.675 40.800 -0.002 0.000 0.936 178 D HN 0.482 nan 8.370 nan 0.000 0.505 179 N N 0.065 118.801 118.700 0.060 0.000 2.362 179 N HA 0.067 4.750 4.740 -0.095 0.000 0.211 179 N C -0.037 175.621 175.510 0.246 0.000 1.170 179 N CA 0.233 53.339 53.050 0.094 0.000 0.828 179 N CB 0.415 38.928 38.487 0.043 0.000 1.034 179 N HN 0.274 nan 8.380 nan 0.000 0.475 180 M N 0.429 120.198 119.600 0.281 0.000 2.446 180 M HA 0.429 4.852 4.480 -0.095 0.000 0.294 180 M C -1.355 175.151 176.300 0.343 0.000 1.158 180 M CA -0.968 54.518 55.300 0.310 0.000 0.899 180 M CB 2.602 35.403 32.600 0.335 0.000 1.687 180 M HN -0.002 nan 8.290 nan 0.000 0.455 181 F N 0.987 120.970 119.950 0.055 0.000 2.626 181 F HA 0.896 5.365 4.527 -0.096 0.000 0.311 181 F C -1.135 174.447 175.800 -0.363 0.000 1.088 181 F CA -1.310 56.609 58.000 -0.134 0.000 0.949 181 F CB 0.956 39.842 39.000 -0.189 0.000 1.322 181 F HN 0.789 nan 8.300 nan 0.000 0.461 182 c N 2.185 120.471 118.600 -0.522 0.000 2.779 182 c HA 1.031 5.544 4.570 -0.095 0.000 0.314 182 c C -0.674 173.202 174.090 -0.357 0.000 1.231 182 c CA 0.002 55.817 56.329 -0.856 0.000 1.652 182 c CB 0.751 42.367 42.510 -1.490 0.000 2.198 182 c HN 1.649 nan 8.230 nan 0.000 0.483 183 A N 1.665 124.360 122.820 -0.208 0.000 2.547 183 A HA 0.731 4.994 4.320 -0.095 0.000 0.297 183 A C -1.623 176.069 177.584 0.181 0.000 1.056 183 A CA -0.468 51.567 52.037 -0.004 0.000 0.688 183 A CB 0.644 19.652 19.000 0.012 0.000 1.282 183 A HN 0.919 nan 8.150 nan 0.000 0.400 184 Y N 1.286 121.700 120.300 0.190 0.000 2.309 184 Y HA 0.297 4.790 4.550 -0.096 0.000 0.327 184 Y C 1.436 177.441 175.900 0.175 0.000 1.172 184 Y CA -0.021 58.175 58.100 0.160 0.000 1.280 184 Y CB 1.149 39.663 38.460 0.089 0.000 1.234 184 Y HN 0.753 nan 8.280 nan 0.000 0.512 185 K N 1.544 122.152 120.400 0.347 0.000 2.504 185 K HA -0.035 4.228 4.320 -0.095 0.000 0.195 185 K C -0.004 176.695 176.600 0.165 0.000 1.036 185 K CA 0.243 56.694 56.287 0.274 0.000 0.984 185 K CB -0.127 32.513 32.500 0.233 0.000 0.788 185 K HN 0.622 nan 8.250 nan 0.000 0.488 186 K N 0.866 121.117 120.400 -0.248 0.000 2.734 186 K HA -0.293 3.970 4.320 -0.095 0.000 0.553 186 K C 0.138 176.452 176.600 -0.478 0.000 2.461 186 K CA 1.381 57.370 56.287 -0.496 0.000 1.892 186 K CB -0.158 31.747 32.500 -0.991 0.000 1.781 186 K HN 0.400 nan 8.250 nan 0.000 0.604 187 R N -0.570 119.700 120.500 -0.384 0.000 3.142 187 R HA 0.786 5.069 4.340 -0.095 0.000 0.260 187 R C -0.474 175.893 176.300 0.112 0.000 1.129 187 R CA -0.818 55.260 56.100 -0.037 0.000 0.976 187 R CB 1.226 31.518 30.300 -0.013 0.000 1.396 187 R HN 1.088 nan 8.270 nan 0.000 0.434 188 G N 0.139 109.029 108.800 0.150 0.000 2.375 188 G HA2 0.276 4.179 3.960 -0.095 0.000 0.663 188 G HA3 0.276 4.179 3.960 -0.095 0.000 0.663 188 G C -1.995 173.004 174.900 0.165 0.000 1.391 188 G CA -0.053 45.140 45.100 0.155 0.000 0.949 188 G HN 0.790 nan 8.290 nan 0.000 0.646 189 D N -0.895 119.585 120.400 0.133 0.000 2.768 189 D HA 0.820 5.403 4.640 -0.095 0.000 0.327 189 D C 0.081 176.460 176.300 0.132 0.000 1.302 189 D CA 0.591 54.671 54.000 0.133 0.000 0.897 189 D CB 1.511 42.367 40.800 0.092 0.000 1.420 189 D HN 1.315 nan 8.370 nan 0.000 0.494 190 A N -0.231 122.668 122.820 0.131 0.000 2.294 190 A HA 0.752 5.015 4.320 -0.095 0.000 0.330 190 A C -0.419 177.211 177.584 0.077 0.000 1.133 190 A CA -0.356 51.750 52.037 0.115 0.000 0.836 190 A CB 0.947 20.009 19.000 0.104 0.000 1.190 190 A HN 0.594 nan 8.150 nan 0.000 0.492 191 c N -0.077 118.570 118.600 0.079 0.000 3.340 191 c HA 0.663 5.176 4.570 -0.095 0.000 0.333 191 c C -0.246 173.898 174.090 0.090 0.000 1.464 191 c CA -0.410 55.965 56.329 0.076 0.000 1.337 191 c CB 1.420 43.973 42.510 0.071 0.000 1.740 191 c HN 1.104 nan 8.230 nan 0.000 0.450 192 E N 0.435 120.689 120.200 0.090 0.000 2.480 192 E HA 0.416 4.709 4.350 -0.095 0.000 0.258 192 E C 0.862 177.530 176.600 0.114 0.000 0.984 192 E CA 1.716 58.178 56.400 0.103 0.000 0.930 192 E CB -0.022 29.730 29.700 0.086 0.000 0.936 192 E HN 1.463 nan 8.360 nan 0.000 0.466 193 G N 4.407 113.288 108.800 0.135 0.000 2.253 193 G HA2 -0.220 3.683 3.960 -0.095 0.000 0.209 193 G HA3 -0.220 3.683 3.960 -0.095 0.000 0.209 193 G C 0.657 175.658 174.900 0.168 0.000 0.997 193 G CA 0.170 45.360 45.100 0.149 0.000 0.640 193 G HN 0.595 nan 8.290 nan 0.000 0.496 194 D N 1.268 121.757 120.400 0.149 0.000 2.349 194 D HA 0.248 4.831 4.640 -0.095 0.000 0.215 194 D C 1.347 177.735 176.300 0.147 0.000 1.016 194 D CA 0.659 54.743 54.000 0.140 0.000 0.870 194 D CB 0.246 41.114 40.800 0.113 0.000 0.917 194 D HN 0.376 nan 8.370 nan 0.000 0.524 195 S N -0.734 115.060 115.700 0.155 0.000 2.568 195 S HA 0.371 4.784 4.470 -0.095 0.000 0.282 195 S C 1.564 176.219 174.600 0.093 0.000 1.338 195 S CA 0.477 58.762 58.200 0.142 0.000 1.045 195 S CB 1.212 64.520 63.200 0.179 0.000 0.873 195 S HN 0.411 nan 8.310 nan 0.000 0.516 196 G N 1.450 110.297 108.800 0.077 0.000 2.199 196 G HA2 -0.182 3.721 3.960 -0.095 0.000 0.254 196 G HA3 -0.182 3.721 3.960 -0.095 0.000 0.254 196 G C 0.367 175.356 174.900 0.148 0.000 0.982 196 G CA -0.182 44.968 45.100 0.083 0.000 0.632 196 G HN 1.133 nan 8.290 nan 0.000 0.529 197 G N 1.152 110.050 108.800 0.164 0.000 2.442 197 G HA2 0.579 4.482 3.960 -0.095 0.000 0.249 197 G HA3 0.579 4.482 3.960 -0.095 0.000 0.249 197 G C -1.783 173.257 174.900 0.234 0.000 1.263 197 G CA -0.333 44.874 45.100 0.179 0.000 0.846 197 G HN 0.306 nan 8.290 nan 0.000 0.555 198 P HA 0.235 nan 4.420 nan 0.000 0.282 198 P C -1.220 176.253 177.300 0.290 0.000 1.249 198 P CA -0.473 62.780 63.100 0.256 0.000 0.806 198 P CB 1.436 33.267 31.700 0.218 0.000 0.984 199 F N 4.301 124.340 119.950 0.148 0.000 2.443 199 F HA 0.305 4.775 4.527 -0.095 0.000 0.369 199 F C -0.394 175.470 175.800 0.107 0.000 1.090 199 F CA -0.881 57.165 58.000 0.077 0.000 1.129 199 F CB 0.378 39.329 39.000 -0.081 0.000 1.367 199 F HN 0.113 nan 8.300 nan 0.000 0.465 200 V N 3.697 123.575 119.914 -0.060 0.000 3.109 200 V HA 0.719 4.782 4.120 -0.095 0.000 0.317 200 V C -0.404 175.722 176.094 0.053 0.000 1.074 200 V CA -0.748 61.605 62.300 0.088 0.000 1.033 200 V CB 1.944 33.885 31.823 0.197 0.000 1.111 200 V HN 0.746 nan 8.190 nan 0.000 0.458 201 M N 1.363 121.103 119.600 0.234 0.000 2.578 201 M HA 0.511 4.934 4.480 -0.095 0.000 0.276 201 M C -1.102 175.133 176.300 -0.109 0.000 1.245 201 M CA -0.560 54.776 55.300 0.060 0.000 0.871 201 M CB 2.694 35.291 32.600 -0.005 0.000 1.722 201 M HN 0.740 nan 8.290 nan 0.000 0.473 202 K N 0.826 120.912 120.400 -0.523 0.000 2.235 202 K HA 0.495 4.758 4.320 -0.095 0.000 0.266 202 K C -0.063 176.330 176.600 -0.345 0.000 0.980 202 K CA -0.139 55.687 56.287 -0.768 0.000 0.849 202 K CB 1.993 33.740 32.500 -1.254 0.000 1.098 202 K HN 0.753 nan 8.250 nan 0.000 0.445 203 S N 3.266 118.858 115.700 -0.181 0.000 2.121 203 S HA -0.131 4.282 4.470 -0.095 0.000 0.153 203 S C 0.811 175.328 174.600 -0.139 0.000 1.392 203 S CA 1.216 59.343 58.200 -0.122 0.000 2.333 203 S CB -0.383 62.801 63.200 -0.025 0.000 0.305 203 S HN 1.017 nan 8.310 nan 0.000 0.351 204 N N 0.538 119.231 118.700 -0.011 0.000 2.371 204 N HA -0.388 4.295 4.740 -0.095 0.000 0.235 204 N C -0.105 175.408 175.510 0.005 0.000 1.326 204 N CA 1.266 54.324 53.050 0.014 0.000 0.785 204 N CB -1.984 36.537 38.487 0.056 0.000 1.235 204 N HN 0.751 nan 8.380 nan 0.000 0.598 205 N N -1.524 117.154 118.700 -0.036 0.000 2.693 205 N HA -0.222 4.461 4.740 -0.095 0.000 0.249 205 N C -0.659 174.802 175.510 -0.081 0.000 1.119 205 N CA 0.932 53.931 53.050 -0.085 0.000 0.717 205 N CB -0.570 37.884 38.487 -0.055 0.000 1.071 205 N HN 0.547 nan 8.380 nan 0.000 0.555 206 R N -0.624 119.862 120.500 -0.023 0.000 2.573 206 R HA 0.435 4.718 4.340 -0.095 0.000 0.272 206 R C -0.623 175.635 176.300 -0.070 0.000 1.009 206 R CA -0.402 55.686 56.100 -0.021 0.000 1.059 206 R CB 0.750 31.011 30.300 -0.065 0.000 1.112 206 R HN 0.113 nan 8.270 nan 0.000 0.517 207 W N 1.196 122.404 121.300 -0.155 0.000 2.469 207 W HA 0.336 4.943 4.660 -0.089 0.000 0.320 207 W C -0.741 175.500 176.519 -0.464 0.000 1.086 207 W CA -0.069 57.173 57.345 -0.171 0.000 1.211 207 W CB 0.828 30.199 29.460 -0.149 0.000 1.298 207 W HN 0.373 nan 8.180 nan 0.000 0.525 208 Y N 1.324 121.636 120.300 0.019 0.000 2.425 208 Y HA 0.216 4.710 4.550 -0.094 0.000 0.344 208 Y C 0.084 175.958 175.900 -0.043 0.000 0.969 208 Y CA -1.357 56.705 58.100 -0.064 0.000 1.052 208 Y CB 1.965 40.396 38.460 -0.049 0.000 1.215 208 Y HN 0.318 nan 8.280 nan 0.000 0.451 209 Q N 3.661 123.481 119.800 0.033 0.000 2.307 209 Q HA 0.208 4.491 4.340 -0.095 0.000 0.259 209 Q C -0.038 176.074 176.000 0.187 0.000 0.998 209 Q CA -0.306 55.548 55.803 0.086 0.000 0.923 209 Q CB 0.687 29.441 28.738 0.026 0.000 1.196 209 Q HN 0.769 nan 8.270 nan 0.000 0.416 210 M N 2.278 122.028 119.600 0.250 0.000 2.545 210 M HA 0.301 4.724 4.480 -0.095 0.000 0.264 210 M C 0.724 177.182 176.300 0.263 0.000 1.155 210 M CA 0.561 55.976 55.300 0.191 0.000 1.162 210 M CB 0.203 32.882 32.600 0.131 0.000 1.330 210 M HN 0.611 nan 8.290 nan 0.000 0.479 211 G N 0.482 109.551 108.800 0.449 0.000 2.725 211 G HA2 0.759 4.661 3.960 -0.095 0.000 0.288 211 G HA3 0.759 4.661 3.960 -0.095 0.000 0.288 211 G C -1.461 173.683 174.900 0.407 0.000 1.399 211 G CA -0.574 44.819 45.100 0.489 0.000 0.859 211 G HN 0.134 nan 8.290 nan 0.000 0.479 212 I N 0.452 121.242 120.570 0.368 0.000 2.499 212 I HA 0.236 4.349 4.170 -0.095 0.000 0.288 212 I C -0.121 176.165 176.117 0.281 0.000 1.048 212 I CA -1.037 60.447 61.300 0.307 0.000 1.062 212 I CB 2.444 40.581 38.000 0.228 0.000 1.238 212 I HN 0.141 nan 8.210 nan 0.000 0.426 213 V N 5.075 125.154 119.914 0.275 0.000 2.452 213 V HA -0.069 3.994 4.120 -0.095 0.000 0.286 213 V C 0.960 177.094 176.094 0.066 0.000 0.995 213 V CA 0.864 63.207 62.300 0.071 0.000 1.116 213 V CB 0.629 32.531 31.823 0.132 0.000 0.954 213 V HN 0.977 nan 8.190 nan 0.000 0.473 214 S N 5.631 121.290 115.700 -0.067 0.000 2.738 214 S HA 0.331 4.744 4.470 -0.095 0.000 0.216 214 S C 0.107 174.874 174.600 0.278 0.000 0.968 214 S CA 0.118 58.428 58.200 0.183 0.000 0.879 214 S CB 0.448 63.770 63.200 0.203 0.000 0.837 214 S HN 0.876 nan 8.310 nan 0.000 0.622 215 W N -0.551 120.718 121.300 -0.052 0.000 2.959 215 W HA 0.603 5.205 4.660 -0.096 0.000 0.358 215 W C -0.718 175.787 176.519 -0.023 0.000 1.228 215 W CA -0.602 56.704 57.345 -0.065 0.000 1.183 215 W CB 0.407 29.801 29.460 -0.110 0.000 1.467 215 W HN 0.593 nan 8.180 nan 0.000 0.578 216 G N 0.700 109.766 108.800 0.444 0.000 2.429 216 G HA2 0.397 4.300 3.960 -0.095 0.000 0.300 216 G HA3 0.397 4.300 3.960 -0.095 0.000 0.300 216 G C -1.842 173.226 174.900 0.280 0.000 1.598 216 G CA -0.909 44.388 45.100 0.329 0.000 0.863 216 G HN 0.522 nan 8.290 nan 0.000 0.614 220 c N 1.845 120.476 118.600 0.050 0.000 2.694 220 c HA 0.774 5.287 4.570 -0.095 0.000 0.517 220 c C 0.612 174.723 174.090 0.036 0.000 1.184 220 c CA -0.561 55.797 56.329 0.048 0.000 1.476 220 c CB -2.377 40.164 42.510 0.051 0.000 1.743 220 c HN 0.586 nan 8.230 nan 0.000 0.612 221 R N 0.427 120.914 120.500 -0.023 0.000 5.084 221 R HA 0.035 4.318 4.340 -0.095 0.000 0.244 221 R C -2.155 174.098 176.300 -0.078 0.000 0.947 221 R CA -0.546 55.536 56.100 -0.030 0.000 1.334 221 R CB 0.451 30.745 30.300 -0.010 0.000 1.209 221 R HN 0.351 nan 8.270 nan 0.000 0.675 222 D N 0.339 120.706 120.400 -0.056 0.000 2.414 222 D HA 0.333 4.916 4.640 -0.095 0.000 0.242 222 D C 1.355 177.603 176.300 -0.086 0.000 1.129 222 D CA 1.649 55.606 54.000 -0.072 0.000 0.885 222 D CB 0.649 41.433 40.800 -0.027 0.000 1.198 222 D HN 0.747 nan 8.370 nan 0.000 0.437 223 G N 0.647 109.367 108.800 -0.132 0.000 2.155 223 G HA2 -0.269 3.634 3.960 -0.095 0.000 0.257 223 G HA3 -0.269 3.634 3.960 -0.095 0.000 0.257 223 G C 0.145 174.983 174.900 -0.102 0.000 0.983 223 G CA 0.345 45.405 45.100 -0.066 0.000 0.676 223 G HN 0.360 nan 8.290 nan 0.000 0.528 224 K N -1.072 119.138 120.400 -0.316 0.000 2.352 224 K HA 0.874 5.137 4.320 -0.095 0.000 0.240 224 K C -0.542 175.742 176.600 -0.527 0.000 1.017 224 K CA -0.892 55.292 56.287 -0.171 0.000 0.851 224 K CB 1.458 33.948 32.500 -0.017 0.000 1.261 224 K HN 0.203 nan 8.250 nan 0.000 0.451 225 Y N -1.733 118.633 120.300 0.110 0.000 2.728 225 Y HA 0.560 5.053 4.550 -0.095 0.000 0.330 225 Y C 0.525 176.409 175.900 -0.027 0.000 1.234 225 Y CA -1.253 56.846 58.100 -0.001 0.000 1.070 225 Y CB 1.728 40.105 38.460 -0.138 0.000 1.300 225 Y HN 0.641 nan 8.280 nan 0.000 0.467 226 G N 0.308 109.112 108.800 0.007 0.000 2.389 226 G HA2 0.606 4.509 3.960 -0.095 0.000 0.328 226 G HA3 0.606 4.509 3.960 -0.095 0.000 0.328 226 G C -1.893 172.619 174.900 -0.647 0.000 1.133 226 G CA -0.349 44.631 45.100 -0.200 0.000 0.891 226 G HN 0.258 nan 8.290 nan 0.000 0.485 227 F N 0.178 119.527 119.950 -1.002 0.000 2.495 227 F HA 0.590 5.059 4.527 -0.096 0.000 0.327 227 F C -0.697 174.351 175.800 -1.254 0.000 1.103 227 F CA -0.579 56.715 58.000 -1.177 0.000 0.949 227 F CB 2.320 40.170 39.000 -1.916 0.000 1.142 227 F HN 0.319 nan 8.300 nan 0.000 0.457 228 Y N -0.077 119.786 120.300 -0.728 0.000 2.477 228 Y HA 0.397 4.889 4.550 -0.096 0.000 0.347 228 Y C 0.123 175.869 175.900 -0.256 0.000 0.981 228 Y CA -1.490 56.270 58.100 -0.567 0.000 1.033 228 Y CB 1.682 39.505 38.460 -1.062 0.000 1.245 228 Y HN 0.425 nan 8.280 nan 0.000 0.455 229 T N 2.798 117.432 114.554 0.134 0.000 2.867 229 T HA -0.075 4.218 4.350 -0.095 0.000 0.297 229 T C -0.214 174.703 174.700 0.360 0.000 0.989 229 T CA 0.183 62.425 62.100 0.237 0.000 1.159 229 T CB -0.244 68.758 68.868 0.222 0.000 0.928 229 T HN 0.467 nan 8.240 nan 0.000 0.538 230 H N 4.330 123.567 119.070 0.278 0.000 2.969 230 H HA 0.219 4.718 4.556 -0.095 0.000 0.269 230 H C 0.833 176.296 175.328 0.224 0.000 1.223 230 H CA -0.801 55.433 56.048 0.310 0.000 1.400 230 H CB -0.017 29.906 29.762 0.269 0.000 1.500 230 H HN 0.382 nan 8.280 nan 0.000 0.486 231 V N 6.038 126.225 119.914 0.455 0.000 2.515 231 V HA -0.247 3.816 4.120 -0.095 0.000 0.250 231 V C 2.142 178.451 176.094 0.357 0.000 1.058 231 V CA 1.739 64.251 62.300 0.353 0.000 1.064 231 V CB -0.934 31.059 31.823 0.283 0.000 0.675 231 V HN 0.645 nan 8.190 nan 0.000 0.461 232 F N 1.306 121.464 119.950 0.347 0.000 2.146 232 F HA -0.130 4.339 4.527 -0.096 0.000 0.298 232 F C 2.511 178.411 175.800 0.166 0.000 1.096 232 F CA 1.651 59.794 58.000 0.240 0.000 1.275 232 F CB -0.367 38.776 39.000 0.238 0.000 1.008 232 F HN -0.067 nan 8.300 nan 0.000 0.480 233 R N 0.119 120.571 120.500 -0.079 0.000 2.152 233 R HA -0.075 4.208 4.340 -0.095 0.000 0.232 233 R C 1.690 177.896 176.300 -0.158 0.000 1.117 233 R CA 1.424 57.338 56.100 -0.310 0.000 0.981 233 R CB -0.411 29.671 30.300 -0.364 0.000 0.870 233 R HN 0.369 nan 8.270 nan 0.000 0.451 234 L N 0.077 121.304 121.223 0.008 0.000 2.700 234 L HA 0.103 4.386 4.340 -0.095 0.000 0.234 234 L C 1.970 178.946 176.870 0.178 0.000 1.156 234 L CA -0.039 54.882 54.840 0.135 0.000 0.946 234 L CB 0.134 42.307 42.059 0.190 0.000 1.216 234 L HN 0.012 nan 8.230 nan 0.000 0.493 235 K N 0.651 121.059 120.400 0.013 0.000 2.009 235 K HA -0.215 4.048 4.320 -0.095 0.000 0.210 235 K C 1.769 178.381 176.600 0.019 0.000 1.049 235 K CA 1.389 57.685 56.287 0.015 0.000 0.929 235 K CB 0.227 32.704 32.500 -0.038 0.000 0.714 235 K HN -0.014 nan 8.250 nan 0.000 0.440 236 K N -0.212 120.178 120.400 -0.017 0.000 2.281 236 K HA -0.184 4.079 4.320 -0.095 0.000 0.203 236 K C 1.365 178.012 176.600 0.079 0.000 1.046 236 K CA 1.059 57.349 56.287 0.005 0.000 0.938 236 K CB -0.503 31.980 32.500 -0.028 0.000 0.737 236 K HN 0.450 nan 8.250 nan 0.000 0.458 237 W N 0.575 121.868 121.300 -0.012 0.000 2.481 237 W HA 0.076 4.678 4.660 -0.096 0.000 0.293 237 W C 1.501 177.988 176.519 -0.053 0.000 1.201 237 W CA 0.554 57.892 57.345 -0.012 0.000 1.328 237 W CB -0.235 29.264 29.460 0.066 0.000 1.112 237 W HN -0.067 nan 8.180 nan 0.000 0.546 238 I N 1.155 121.638 120.570 -0.145 0.000 2.069 238 I HA -0.462 3.651 4.170 -0.095 0.000 0.237 238 I C 2.624 178.456 176.117 -0.475 0.000 1.053 238 I CA 2.294 63.354 61.300 -0.399 0.000 1.311 238 I CB -0.866 37.059 38.000 -0.124 0.000 1.030 238 I HN 0.085 nan 8.210 nan 0.000 0.398 239 Q N 0.411 120.039 119.800 -0.287 0.000 2.077 239 Q HA -0.294 3.989 4.340 -0.095 0.000 0.206 239 Q C 2.263 178.074 176.000 -0.316 0.000 0.989 239 Q CA 1.682 57.324 55.803 -0.269 0.000 0.853 239 Q CB -0.392 28.255 28.738 -0.153 0.000 0.907 239 Q HN 0.344 nan 8.270 nan 0.000 0.418 240 K N 1.057 121.287 120.400 -0.283 0.000 2.001 240 K HA -0.215 4.048 4.320 -0.095 0.000 0.223 240 K C 2.077 178.474 176.600 -0.338 0.000 1.055 240 K CA 2.020 58.152 56.287 -0.257 0.000 0.965 240 K CB -0.855 31.543 32.500 -0.170 0.000 0.730 240 K HN 0.275 nan 8.250 nan 0.000 0.449 241 V N 1.042 120.675 119.914 -0.469 0.000 2.828 241 V HA -0.146 3.917 4.120 -0.095 0.000 0.260 241 V C 2.088 177.939 176.094 -0.406 0.000 1.101 241 V CA 1.457 63.543 62.300 -0.357 0.000 1.123 241 V CB -0.230 31.176 31.823 -0.695 0.000 0.704 241 V HN 0.358 nan 8.190 nan 0.000 0.493 242 I N -0.327 119.881 120.570 -0.605 0.000 2.852 242 I HA 0.016 4.128 4.170 -0.095 0.000 0.264 242 I C 1.845 177.751 176.117 -0.352 0.000 1.179 242 I CA 1.025 61.909 61.300 -0.693 0.000 1.480 242 I CB -0.263 37.238 38.000 -0.832 0.000 1.111 242 I HN 0.289 nan 8.210 nan 0.000 0.441 243 D N 0.212 120.424 120.400 -0.313 0.000 2.305 243 D HA -0.118 4.465 4.640 -0.095 0.000 0.206 243 D C 1.974 178.101 176.300 -0.290 0.000 0.974 243 D CA 0.715 54.574 54.000 -0.235 0.000 0.871 243 D CB 0.240 40.925 40.800 -0.192 0.000 0.947 243 D HN 0.340 nan 8.370 nan 0.000 0.516 244 Q N -1.053 118.455 119.800 -0.486 0.000 2.163 244 Q HA 0.001 4.284 4.340 -0.095 0.000 0.198 244 Q C -0.074 175.343 176.000 -0.972 0.000 0.954 244 Q CA 0.716 55.982 55.803 -0.895 0.000 0.851 244 Q CB 0.382 28.268 28.738 -1.420 0.000 0.928 244 Q HN 0.069 nan 8.270 nan 0.000 0.459 245 F N 0.000 119.949 119.950 -0.001 0.000 2.286 245 F HA 0.000 4.470 4.527 -0.095 0.000 0.279 245 F CA 0.000 58.085 58.000 0.142 0.000 1.383 245 F CB 0.000 39.131 39.000 0.218 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574