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 1e0f_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLIENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL 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 0.000 176.136 176.117 0.031 0.000 1.063 16 I CA 0.000 61.327 61.300 0.044 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 5.191 125.132 119.914 0.045 0.000 2.539 17 V HA 0.424 4.544 4.120 0.000 0.000 0.292 17 V C 0.400 176.514 176.094 0.033 0.000 1.045 17 V CA -0.480 61.838 62.300 0.030 0.000 0.945 17 V CB 1.311 33.159 31.823 0.042 0.000 0.993 17 V HN 0.837 nan 8.190 nan 0.000 0.464 18 E N 1.903 122.107 120.200 0.007 0.000 2.230 18 E HA -0.185 4.165 4.350 0.000 0.000 0.206 18 E C 0.363 176.972 176.600 0.016 0.000 1.309 18 E CA 0.961 57.364 56.400 0.006 0.000 0.697 18 E CB -1.134 28.578 29.700 0.020 0.000 1.146 18 E HN 1.021 nan 8.360 nan 0.000 0.363 19 G N -0.353 108.446 108.800 -0.000 0.000 3.217 19 G HA2 0.796 4.756 3.960 0.000 0.000 0.213 19 G HA3 0.796 4.756 3.960 0.000 0.000 0.213 19 G C -0.403 174.488 174.900 -0.016 0.000 1.294 19 G CA 0.266 45.366 45.100 0.001 0.000 0.987 19 G HN 0.476 nan 8.290 nan 0.000 0.584 20 S N -1.082 114.605 115.700 -0.022 0.000 2.596 20 S HA 0.468 4.938 4.470 0.000 0.000 0.270 20 S C -1.728 172.850 174.600 -0.037 0.000 1.155 20 S CA -0.900 57.285 58.200 -0.025 0.000 0.827 20 S CB 2.016 65.206 63.200 -0.015 0.000 1.130 20 S HN 0.492 nan 8.310 nan 0.000 0.467 21 D N 1.381 121.764 120.400 -0.028 0.000 2.389 21 D HA 0.444 5.084 4.640 0.000 0.000 0.247 21 D C 0.554 176.841 176.300 -0.022 0.000 1.128 21 D CA 0.262 54.243 54.000 -0.032 0.000 0.884 21 D CB 1.262 42.065 40.800 0.005 0.000 1.194 21 D HN 0.801 nan 8.370 nan 0.000 0.441 22 A N 2.959 125.748 122.820 -0.052 0.000 2.313 22 A HA 0.170 4.490 4.320 0.000 0.000 0.261 22 A C 0.381 178.030 177.584 0.109 0.000 1.090 22 A CA -0.368 51.652 52.037 -0.028 0.000 0.807 22 A CB 0.517 19.445 19.000 -0.121 0.000 1.055 22 A HN 0.541 nan 8.150 nan 0.000 0.492 23 E N 0.593 120.813 120.200 0.035 0.000 2.277 23 E HA 0.268 4.618 4.350 0.000 0.000 0.274 23 E C -0.478 176.108 176.600 -0.024 0.000 1.022 23 E CA -0.753 55.652 56.400 0.008 0.000 0.853 23 E CB 0.895 30.567 29.700 -0.047 0.000 1.086 23 E HN 0.437 nan 8.360 nan 0.000 0.397 24 I N 2.561 123.049 120.570 -0.137 0.000 2.845 24 I HA -0.084 4.086 4.170 0.000 0.000 0.290 24 I C 1.424 177.463 176.117 -0.130 0.000 1.202 24 I CA 1.249 62.439 61.300 -0.183 0.000 1.406 24 I CB -0.890 37.004 38.000 -0.175 0.000 1.383 24 I HN 0.960 nan 8.210 nan 0.000 0.549 25 G N 5.869 114.612 108.800 -0.094 0.000 2.143 25 G HA2 -0.337 3.624 3.960 0.000 0.000 0.248 25 G HA3 -0.337 3.624 3.960 0.000 0.000 0.248 25 G C 0.770 175.481 174.900 -0.316 0.000 0.991 25 G CA 0.526 45.489 45.100 -0.228 0.000 0.689 25 G HN 0.733 nan 8.290 nan 0.000 0.522 26 M N -1.228 118.197 119.600 -0.292 0.000 2.595 26 M HA 0.575 5.055 4.480 0.000 0.000 0.248 26 M C 0.978 176.892 176.300 -0.644 0.000 1.119 26 M CA 1.516 56.590 55.300 -0.375 0.000 1.079 26 M CB 0.592 33.044 32.600 -0.246 0.000 1.472 26 M HN 0.442 nan 8.290 nan 0.000 0.501 27 S N 1.418 116.677 115.700 -0.734 0.000 2.605 27 S HA 0.360 4.830 4.470 0.000 0.000 0.142 27 S C -2.248 171.686 174.600 -1.110 0.000 1.452 27 S CA -0.981 56.497 58.200 -1.203 0.000 1.240 27 S CB 0.621 63.383 63.200 -0.730 0.000 1.538 27 S HN 0.230 nan 8.310 nan 0.000 0.394 28 P HA 0.072 nan 4.420 nan 0.000 0.244 28 P C 0.513 177.656 177.300 -0.261 0.000 1.211 28 P CA 0.225 63.032 63.100 -0.487 0.000 0.760 28 P CB -0.464 31.042 31.700 -0.322 0.000 0.961 29 W N -1.467 119.822 121.300 -0.019 0.000 2.993 29 W HA 0.417 5.077 4.660 0.000 0.000 0.290 29 W C 0.626 177.172 176.519 0.045 0.000 1.203 29 W CA -0.501 56.850 57.345 0.010 0.000 1.582 29 W CB -1.319 28.133 29.460 -0.014 0.000 1.033 29 W HN -0.205 nan 8.180 nan 0.000 0.594 30 Q N 2.485 122.295 119.800 0.017 0.000 2.247 30 Q HA 0.235 4.575 4.340 0.000 0.000 0.288 30 Q C -0.667 175.457 176.000 0.206 0.000 1.079 30 Q CA 0.504 56.361 55.803 0.089 0.000 0.932 30 Q CB 0.608 29.256 28.738 -0.149 0.000 1.133 30 Q HN 0.129 nan 8.270 nan 0.000 0.377 31 V N 5.669 125.746 119.914 0.272 0.000 2.680 31 V HA 0.464 4.584 4.120 0.000 0.000 0.309 31 V C -0.314 175.995 176.094 0.358 0.000 1.052 31 V CA -0.893 61.579 62.300 0.287 0.000 0.908 31 V CB 1.887 33.847 31.823 0.227 0.000 1.001 31 V HN 0.914 nan 8.190 nan 0.000 0.431 32 M N 4.825 124.601 119.600 0.293 0.000 2.167 32 M HA 0.536 5.016 4.480 0.000 0.000 0.333 32 M C -1.516 174.877 176.300 0.154 0.000 1.030 32 M CA -0.607 54.826 55.300 0.221 0.000 0.963 32 M CB 1.189 33.725 32.600 -0.107 0.000 1.589 32 M HN 0.578 nan 8.290 nan 0.000 0.431 33 L N 5.762 127.094 121.223 0.181 0.000 2.325 33 L HA 0.306 4.646 4.340 0.000 0.000 0.284 33 L C -1.124 175.872 176.870 0.211 0.000 1.089 33 L CA -0.167 54.772 54.840 0.165 0.000 0.836 33 L CB 0.328 42.469 42.059 0.137 0.000 1.184 33 L HN 0.635 nan 8.230 nan 0.000 0.444 34 F N 4.729 124.677 119.950 -0.005 0.000 2.443 34 F HA 0.484 5.011 4.527 -0.000 0.000 0.335 34 F C 0.531 176.319 175.800 -0.020 0.000 1.104 34 F CA -0.591 57.391 58.000 -0.030 0.000 1.013 34 F CB 1.243 40.209 39.000 -0.056 0.000 1.136 34 F HN 0.401 nan 8.300 nan 0.000 0.470 35 R N 1.432 121.689 120.500 -0.406 0.000 2.523 35 R HA 0.406 4.746 4.340 0.000 0.000 0.223 35 R C -0.395 175.622 176.300 -0.471 0.000 1.280 35 R CA -0.616 55.290 56.100 -0.324 0.000 1.047 35 R CB 0.838 30.977 30.300 -0.270 0.000 1.650 35 R HN 0.627 nan 8.270 nan 0.000 0.545 36 S N 1.688 117.294 115.700 -0.156 0.000 2.481 36 S HA 0.181 4.651 4.470 0.000 0.000 0.282 36 S C -1.911 172.617 174.600 -0.120 0.000 1.243 36 S CA -1.371 56.752 58.200 -0.129 0.000 1.078 36 S CB 0.265 63.416 63.200 -0.081 0.000 0.916 36 S HN 0.357 nan 8.310 nan 0.000 0.495 37 P HA 0.157 nan 4.420 nan 0.000 0.275 37 P C -0.898 176.252 177.300 -0.250 0.000 1.227 37 P CA -0.485 62.530 63.100 -0.143 0.000 0.781 37 P CB 0.479 32.118 31.700 -0.102 0.000 0.906 38 Q N 2.030 121.663 119.800 -0.277 0.000 2.247 38 Q HA 0.093 4.433 4.340 0.000 0.000 0.288 38 Q C 0.329 176.050 176.000 -0.465 0.000 1.079 38 Q CA 0.787 56.267 55.803 -0.539 0.000 0.932 38 Q CB 0.195 28.825 28.738 -0.179 0.000 1.133 38 Q HN 0.534 nan 8.270 nan 0.000 0.377 39 E N 1.761 121.504 120.200 -0.761 0.000 2.396 39 E HA 0.315 4.665 4.350 0.000 0.000 0.280 39 E C -1.481 175.063 176.600 -0.093 0.000 1.065 39 E CA -0.879 55.374 56.400 -0.245 0.000 0.831 39 E CB 0.707 30.322 29.700 -0.142 0.000 1.272 39 E HN 0.409 nan 8.360 nan 0.000 0.443 40 L N 3.319 124.614 121.223 0.120 0.000 2.313 40 L HA 0.263 4.603 4.340 0.000 0.000 0.282 40 L C 0.085 177.019 176.870 0.106 0.000 1.092 40 L CA -0.275 54.669 54.840 0.172 0.000 0.831 40 L CB 0.488 42.620 42.059 0.122 0.000 1.159 40 L HN 0.750 nan 8.230 nan 0.000 0.442 41 L N 4.442 125.732 121.223 0.111 0.000 2.189 41 L HA 0.147 4.487 4.340 0.000 0.000 0.199 41 L C 0.315 177.266 176.870 0.136 0.000 1.074 41 L CA 0.552 55.447 54.840 0.092 0.000 0.783 41 L CB 0.475 42.574 42.059 0.067 0.000 0.955 41 L HN 0.625 nan 8.230 nan 0.000 0.460 42 c N -2.376 116.321 118.600 0.163 0.000 3.314 42 c HA 0.641 5.211 4.570 0.000 0.000 0.344 42 c C 0.178 174.406 174.090 0.231 0.000 1.461 42 c CA -0.946 55.498 56.329 0.192 0.000 1.249 42 c CB 1.084 43.692 42.510 0.163 0.000 1.632 42 c HN 0.425 nan 8.230 nan 0.000 0.452 43 G N -0.058 108.886 108.800 0.241 0.000 2.491 43 G HA2 0.881 4.841 3.960 0.000 0.000 0.327 43 G HA3 0.881 4.841 3.960 0.000 0.000 0.327 43 G C -0.878 174.155 174.900 0.222 0.000 1.189 43 G CA 0.371 45.636 45.100 0.275 0.000 0.956 43 G HN 1.516 nan 8.290 nan 0.000 0.491 44 A N -0.476 122.483 122.820 0.233 0.000 2.581 44 A HA 0.854 5.174 4.320 0.000 0.000 0.290 44 A C -0.527 177.195 177.584 0.230 0.000 1.119 44 A CA -0.213 51.948 52.037 0.207 0.000 0.670 44 A CB 1.174 20.290 19.000 0.192 0.000 1.280 44 A HN 1.770 nan 8.150 nan 0.000 0.425 45 S N 0.070 115.902 115.700 0.220 0.000 2.557 45 S HA 0.659 5.129 4.470 0.000 0.000 0.291 45 S C -0.751 173.984 174.600 0.225 0.000 1.116 45 S CA -0.569 57.778 58.200 0.246 0.000 0.992 45 S CB 1.242 64.554 63.200 0.187 0.000 1.028 45 S HN 0.799 nan 8.310 nan 0.000 0.484 46 L N 3.855 125.237 121.223 0.265 0.000 2.360 46 L HA 0.359 4.699 4.340 0.000 0.000 0.276 46 L C 0.761 177.735 176.870 0.174 0.000 1.121 46 L CA -0.272 54.708 54.840 0.233 0.000 0.845 46 L CB 0.693 42.900 42.059 0.247 0.000 1.143 46 L HN 0.934 nan 8.230 nan 0.000 0.452 47 I N 0.255 120.925 120.570 0.168 0.000 4.227 47 I HA 0.245 4.415 4.170 0.000 0.000 0.334 47 I C 0.544 176.735 176.117 0.123 0.000 1.341 47 I CA -0.110 61.250 61.300 0.100 0.000 1.123 47 I CB 0.741 38.785 38.000 0.073 0.000 1.097 47 I HN 0.549 nan 8.210 nan 0.000 0.399 48 S N 0.816 116.652 115.700 0.227 0.000 2.724 48 S HA 0.175 4.645 4.470 0.000 0.000 0.278 48 S C -0.122 174.724 174.600 0.410 0.000 1.190 48 S CA 0.038 58.418 58.200 0.300 0.000 0.860 48 S CB 0.826 64.222 63.200 0.326 0.000 1.206 48 S HN 0.328 nan 8.310 nan 0.000 0.507 49 D N 0.233 120.859 120.400 0.378 0.000 2.317 49 D HA -0.021 4.619 4.640 0.000 0.000 0.211 49 D C 1.209 177.543 176.300 0.055 0.000 0.966 49 D CA 0.376 54.478 54.000 0.170 0.000 0.876 49 D CB -0.117 40.552 40.800 -0.219 0.000 0.927 49 D HN 0.608 nan 8.370 nan 0.000 0.519 50 R N -0.644 119.877 120.500 0.035 0.000 2.590 50 R HA 0.189 4.529 4.340 0.000 0.000 0.410 50 R C -1.250 174.815 176.300 -0.392 0.000 1.010 50 R CA -0.625 55.361 56.100 -0.190 0.000 1.155 50 R CB -1.040 29.077 30.300 -0.306 0.000 1.455 50 R HN 0.019 nan 8.270 nan 0.000 0.567 51 W N 0.460 121.808 121.300 0.079 0.000 2.957 51 W HA 0.543 5.203 4.660 0.000 0.000 0.336 51 W C -0.853 175.717 176.519 0.086 0.000 1.087 51 W CA -0.904 56.481 57.345 0.067 0.000 1.235 51 W CB 2.320 31.801 29.460 0.034 0.000 1.399 51 W HN -0.288 nan 8.180 nan 0.000 0.480 52 V N 4.703 124.832 119.914 0.358 0.000 2.487 52 V HA 0.399 4.519 4.120 0.000 0.000 0.298 52 V C -0.720 175.521 176.094 0.245 0.000 1.028 52 V CA -1.016 61.439 62.300 0.259 0.000 0.860 52 V CB 1.403 33.347 31.823 0.202 0.000 0.991 52 V HN 0.387 nan 8.190 nan 0.000 0.427 53 L N 4.740 126.083 121.223 0.201 0.000 2.289 53 L HA 0.866 5.207 4.340 0.000 0.000 0.285 53 L C 0.004 176.970 176.870 0.161 0.000 1.049 53 L CA 1.106 56.050 54.840 0.172 0.000 0.804 53 L CB 1.603 43.747 42.059 0.142 0.000 1.195 53 L HN 0.862 nan 8.230 nan 0.000 0.428 54 T N 3.199 117.838 114.554 0.142 0.000 2.731 54 T HA 0.779 5.129 4.350 0.000 0.000 0.300 54 T C -1.439 173.276 174.700 0.025 0.000 1.283 54 T CA -0.142 62.014 62.100 0.093 0.000 1.005 54 T CB 1.211 70.131 68.868 0.086 0.000 1.420 54 T HN 0.898 nan 8.240 nan 0.000 0.503 55 A N 1.311 124.076 122.820 -0.092 0.000 2.276 55 A HA 0.696 5.016 4.320 0.000 0.000 0.300 55 A C 1.583 178.914 177.584 -0.422 0.000 1.235 55 A CA 0.254 52.130 52.037 -0.268 0.000 0.867 55 A CB 0.047 18.792 19.000 -0.425 0.000 1.137 55 A HN 1.319 nan 8.150 nan 0.000 0.527 56 A N 2.191 124.793 122.820 -0.364 0.000 1.940 56 A HA -0.279 4.041 4.320 0.000 0.000 0.221 56 A C 1.871 179.189 177.584 -0.445 0.000 1.190 56 A CA 2.235 53.988 52.037 -0.473 0.000 0.647 56 A CB -1.371 17.131 19.000 -0.831 0.000 0.821 56 A HN 1.158 nan 8.150 nan 0.000 0.457 57 H N -1.656 117.265 119.070 -0.249 0.000 2.460 57 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 57 H C 2.017 177.359 175.328 0.023 0.000 1.103 57 H CA 1.380 57.441 56.048 0.021 0.000 1.292 57 H CB -0.873 28.976 29.762 0.144 0.000 1.376 57 H HN 0.499 nan 8.280 nan 0.000 0.531 58 c N 1.447 120.058 118.600 0.017 0.000 2.440 58 c HA 0.098 4.668 4.570 0.000 0.000 0.278 58 c C 1.725 175.849 174.090 0.057 0.000 1.295 58 c CA -0.111 56.293 56.329 0.125 0.000 1.738 58 c CB -0.735 41.792 42.510 0.028 0.000 1.987 58 c HN 0.333 nan 8.230 nan 0.000 0.492 59 L N 0.575 121.798 121.223 -0.001 0.000 2.454 59 L HA 0.452 4.792 4.340 0.000 0.000 0.256 59 L C -0.059 176.812 176.870 0.002 0.000 1.136 59 L CA -0.424 54.415 54.840 -0.001 0.000 0.804 59 L CB 0.288 42.341 42.059 -0.011 0.000 1.181 59 L HN 0.095 nan 8.230 nan 0.000 0.469 60 I N 0.633 121.187 120.570 -0.026 0.000 2.577 60 I HA 0.068 4.238 4.170 0.000 0.000 0.300 60 I C 1.466 177.566 176.117 -0.027 0.000 0.990 60 I CA -0.496 60.786 61.300 -0.031 0.000 1.283 60 I CB 1.162 39.143 38.000 -0.031 0.000 1.411 60 I HN 0.739 nan 8.210 nan 0.000 0.515 61 E N 3.720 123.900 120.200 -0.034 0.000 2.219 61 E HA -0.247 4.103 4.350 0.000 0.000 0.198 61 E C 0.575 177.163 176.600 -0.020 0.000 0.998 61 E CA 1.497 57.881 56.400 -0.026 0.000 0.818 61 E CB -0.518 29.158 29.700 -0.040 0.000 0.741 61 E HN 0.614 nan 8.360 nan 0.000 0.477 62 N N 1.127 119.812 118.700 -0.024 0.000 2.515 62 N HA -0.037 4.703 4.740 0.000 0.000 0.191 62 N C 0.043 175.540 175.510 -0.021 0.000 1.182 62 N CA 0.587 53.625 53.050 -0.021 0.000 0.879 62 N CB 0.227 38.700 38.487 -0.023 0.000 0.984 62 N HN 0.222 nan 8.380 nan 0.000 0.453 63 D N -0.029 120.358 120.400 -0.022 0.000 2.441 63 D HA 0.212 4.852 4.640 0.000 0.000 0.210 63 D C 0.450 176.735 176.300 -0.025 0.000 1.102 63 D CA 0.194 54.177 54.000 -0.029 0.000 0.840 63 D CB 1.145 41.925 40.800 -0.033 0.000 0.990 63 D HN 0.161 nan 8.370 nan 0.000 0.505 64 L N 0.428 121.649 121.223 -0.004 0.000 2.323 64 L HA 0.549 4.889 4.340 0.000 0.000 0.265 64 L C -0.530 176.367 176.870 0.046 0.000 1.012 64 L CA -0.883 53.968 54.840 0.019 0.000 0.820 64 L CB 2.442 44.520 42.059 0.032 0.000 1.334 64 L HN -0.333 nan 8.230 nan 0.000 0.427 65 L N 1.726 123.004 121.223 0.093 0.000 2.365 65 L HA 0.552 4.892 4.340 0.000 0.000 0.273 65 L C -0.848 176.093 176.870 0.118 0.000 1.000 65 L CA -0.873 54.033 54.840 0.109 0.000 0.819 65 L CB 2.671 44.829 42.059 0.165 0.000 1.284 65 L HN 0.249 nan 8.230 nan 0.000 0.418 66 V N 3.879 123.843 119.914 0.085 0.000 2.318 66 V HA 0.360 4.480 4.120 0.000 0.000 0.271 66 V C 0.035 176.171 176.094 0.070 0.000 1.030 66 V CA -0.469 61.884 62.300 0.089 0.000 0.844 66 V CB 1.212 33.084 31.823 0.083 0.000 1.015 66 V HN 0.645 nan 8.190 nan 0.000 0.460 67 R N 5.774 126.307 120.500 0.055 0.000 2.207 67 R HA 0.634 4.974 4.340 0.000 0.000 0.334 67 R C -0.858 175.489 176.300 0.079 0.000 1.013 67 R CA -0.301 55.807 56.100 0.015 0.000 0.858 67 R CB 1.339 31.573 30.300 -0.111 0.000 1.094 67 R HN 0.580 nan 8.270 nan 0.000 0.457 68 I N 0.915 121.539 120.570 0.091 0.000 2.474 68 I HA 0.337 4.507 4.170 0.000 0.000 0.294 68 I C 0.949 177.139 176.117 0.121 0.000 1.005 68 I CA -0.427 60.953 61.300 0.133 0.000 1.113 68 I CB 2.110 40.195 38.000 0.142 0.000 1.289 68 I HN 0.892 nan 8.210 nan 0.000 0.436 69 G N 3.794 112.684 108.800 0.150 0.000 2.137 69 G HA2 -0.216 3.744 3.960 0.000 0.000 0.237 69 G HA3 -0.216 3.744 3.960 0.000 0.000 0.237 69 G C 0.098 175.068 174.900 0.118 0.000 1.002 69 G CA -0.265 44.916 45.100 0.136 0.000 0.702 69 G HN 0.598 nan 8.290 nan 0.000 0.515 70 K N -1.723 118.800 120.400 0.204 0.000 2.127 70 K HA 0.648 4.968 4.320 0.000 0.000 0.240 70 K C 0.793 177.638 176.600 0.409 0.000 1.024 70 K CA -0.147 56.280 56.287 0.234 0.000 0.918 70 K CB 0.957 33.544 32.500 0.144 0.000 1.108 70 K HN 0.340 nan 8.250 nan 0.000 0.485 71 H N -1.398 117.842 119.070 0.284 0.000 2.192 71 H HA 0.114 4.670 4.556 -0.000 0.000 0.176 71 H C -0.243 175.299 175.328 0.356 0.000 0.901 71 H CA 0.034 56.245 56.048 0.272 0.000 0.923 71 H CB 0.479 30.305 29.762 0.107 0.000 1.057 71 H HN 0.411 nan 8.280 nan 0.000 0.394 72 S N 0.839 116.690 115.700 0.252 0.000 2.545 72 S HA 0.152 4.622 4.470 0.000 0.000 0.275 72 S C 1.133 175.727 174.600 -0.010 0.000 1.299 72 S CA -0.461 57.816 58.200 0.128 0.000 1.048 72 S CB 0.839 64.086 63.200 0.078 0.000 0.938 72 S HN 0.507 nan 8.310 nan 0.000 0.496 73 R N 2.172 122.638 120.500 -0.057 0.000 2.316 73 R HA -0.015 4.325 4.340 0.000 0.000 0.202 73 R C 0.904 177.026 176.300 -0.297 0.000 1.029 73 R CA 1.632 57.503 56.100 -0.382 0.000 1.018 73 R CB -0.182 30.039 30.300 -0.132 0.000 0.888 73 R HN 0.876 nan 8.270 nan 0.000 0.471 74 T N -3.835 110.624 114.554 -0.159 0.000 3.254 74 T HA 0.221 4.571 4.350 0.000 0.000 0.267 74 T C 0.640 175.291 174.700 -0.081 0.000 0.946 74 T CA -0.548 61.481 62.100 -0.118 0.000 0.991 74 T CB 0.177 69.016 68.868 -0.048 0.000 1.205 74 T HN 0.003 nan 8.240 nan 0.000 0.494 75 R N 1.373 121.850 120.500 -0.038 0.000 2.585 75 R HA 0.265 4.605 4.340 0.000 0.000 0.275 75 R C 0.064 176.377 176.300 0.021 0.000 1.018 75 R CA -0.181 55.919 56.100 -0.000 0.000 1.072 75 R CB 0.182 30.483 30.300 0.003 0.000 0.953 75 R HN 0.356 nan 8.270 nan 0.000 0.419 76 Y N 2.086 122.327 120.300 -0.098 0.000 2.786 76 Y HA 0.122 4.672 4.550 0.000 0.000 0.466 76 Y C 1.376 177.221 175.900 -0.092 0.000 1.433 76 Y CA -0.132 57.901 58.100 -0.111 0.000 1.983 76 Y CB 0.363 38.767 38.460 -0.092 0.000 1.771 76 Y HN 0.482 nan 8.280 nan 0.000 0.667 77 R N -1.185 118.874 120.500 -0.736 0.000 2.756 77 R HA 0.220 4.560 4.340 0.000 0.000 0.170 77 R C 0.356 176.384 176.300 -0.454 0.000 0.800 77 R CA 0.553 56.182 56.100 -0.785 0.000 1.052 77 R CB 0.091 30.125 30.300 -0.443 0.000 1.437 77 R HN 0.640 nan 8.270 nan 0.000 0.607 78 N N -0.452 118.068 118.700 -0.300 0.000 2.197 78 N HA 0.299 5.039 4.740 0.000 0.000 0.228 78 N C 0.462 175.855 175.510 -0.195 0.000 1.212 78 N CA 0.026 52.960 53.050 -0.194 0.000 0.883 78 N CB 1.037 39.447 38.487 -0.129 0.000 1.107 78 N HN 0.171 nan 8.380 nan 0.000 0.519 79 I N 0.004 120.409 120.570 -0.275 0.000 2.899 79 I HA 0.043 4.213 4.170 0.000 0.000 0.257 79 I C 0.562 176.537 176.117 -0.237 0.000 1.115 79 I CA 0.283 61.359 61.300 -0.374 0.000 1.451 79 I CB 0.154 37.821 38.000 -0.555 0.000 1.251 79 I HN 0.138 nan 8.210 nan 0.000 0.456 80 E N 2.697 122.791 120.200 -0.177 0.000 2.249 80 E HA 0.349 4.699 4.350 0.000 0.000 0.280 80 E C -0.405 176.188 176.600 -0.013 0.000 1.016 80 E CA -0.763 55.598 56.400 -0.065 0.000 0.830 80 E CB 1.530 31.207 29.700 -0.039 0.000 1.081 80 E HN -0.064 nan 8.360 nan 0.000 0.395 81 K N 3.551 123.968 120.400 0.029 0.000 2.207 81 K HA 0.439 4.759 4.320 0.000 0.000 0.255 81 K C -1.456 175.176 176.600 0.053 0.000 0.941 81 K CA -0.640 55.673 56.287 0.044 0.000 0.825 81 K CB 1.185 33.715 32.500 0.050 0.000 1.119 81 K HN 0.683 nan 8.250 nan 0.000 0.430 82 I N 2.682 123.283 120.570 0.051 0.000 2.406 82 I HA 0.315 4.485 4.170 0.000 0.000 0.290 82 I C -0.531 175.606 176.117 0.033 0.000 0.999 82 I CA -0.680 60.645 61.300 0.040 0.000 1.124 82 I CB 2.115 40.134 38.000 0.031 0.000 1.289 82 I HN 0.529 nan 8.210 nan 0.000 0.441 83 S N 6.495 122.215 115.700 0.034 0.000 2.536 83 S HA 0.632 5.102 4.470 0.000 0.000 0.298 83 S C -0.357 174.255 174.600 0.019 0.000 1.083 83 S CA -0.753 57.459 58.200 0.020 0.000 0.995 83 S CB 1.977 65.187 63.200 0.017 0.000 1.058 83 S HN 0.448 nan 8.310 nan 0.000 0.488 84 M N 2.452 122.054 119.600 0.004 0.000 2.409 84 M HA 0.441 4.921 4.480 0.000 0.000 0.329 84 M C -0.864 175.429 176.300 -0.012 0.000 1.180 84 M CA -0.534 54.767 55.300 0.002 0.000 1.053 84 M CB 0.751 33.348 32.600 -0.005 0.000 1.586 84 M HN 0.396 nan 8.290 nan 0.000 0.461 85 L N 1.375 122.593 121.223 -0.008 0.000 2.326 85 L HA 0.188 4.528 4.340 0.000 0.000 0.278 85 L C 1.169 178.016 176.870 -0.038 0.000 1.092 85 L CA 0.049 54.877 54.840 -0.021 0.000 0.810 85 L CB 0.858 42.916 42.059 -0.002 0.000 1.153 85 L HN 0.832 nan 8.230 nan 0.000 0.439 86 E N 2.441 122.605 120.200 -0.060 0.000 2.162 86 E HA 0.096 4.446 4.350 0.000 0.000 0.193 86 E C 0.173 176.736 176.600 -0.063 0.000 0.953 86 E CA 0.453 56.816 56.400 -0.061 0.000 0.849 86 E CB 0.742 30.396 29.700 -0.076 0.000 0.810 86 E HN 0.516 nan 8.360 nan 0.000 0.470 87 K N -0.043 120.318 120.400 -0.064 0.000 2.556 87 K HA 0.479 4.799 4.320 0.000 0.000 0.274 87 K C -1.669 174.883 176.600 -0.080 0.000 0.966 87 K CA -0.648 55.569 56.287 -0.117 0.000 0.865 87 K CB 1.824 34.229 32.500 -0.159 0.000 1.444 87 K HN -0.026 nan 8.250 nan 0.000 0.433 88 I N 2.467 122.899 120.570 -0.229 0.000 2.545 88 I HA 0.358 4.528 4.170 0.000 0.000 0.292 88 I C -1.497 174.459 176.117 -0.269 0.000 1.040 88 I CA -0.846 60.402 61.300 -0.086 0.000 1.068 88 I CB 1.611 39.588 38.000 -0.039 0.000 1.251 88 I HN 0.540 nan 8.210 nan 0.000 0.424 89 Y N 6.092 126.465 120.300 0.122 0.000 2.363 89 Y HA 0.505 5.055 4.550 0.000 0.000 0.325 89 Y C -0.118 175.960 175.900 0.297 0.000 0.984 89 Y CA -0.573 57.630 58.100 0.172 0.000 1.248 89 Y CB 1.271 39.824 38.460 0.156 0.000 1.116 89 Y HN 0.280 nan 8.280 nan 0.000 0.470 90 I N 3.363 124.114 120.570 0.302 0.000 2.365 90 I HA 0.132 4.302 4.170 0.000 0.000 0.291 90 I C 0.608 176.814 176.117 0.149 0.000 1.004 90 I CA -0.787 60.633 61.300 0.200 0.000 1.311 90 I CB 0.797 38.852 38.000 0.093 0.000 1.401 90 I HN 0.618 nan 8.210 nan 0.000 0.491 91 H N 8.877 127.815 119.070 -0.219 0.000 3.157 91 H HA -0.006 4.550 4.556 0.000 0.000 0.299 91 H C -1.451 173.749 175.328 -0.215 0.000 0.961 91 H CA -0.650 55.011 56.048 -0.645 0.000 1.428 91 H CB 1.122 30.357 29.762 -0.879 0.000 1.459 91 H HN 0.387 nan 8.280 nan 0.000 0.566 92 P HA -0.151 nan 4.420 nan 0.000 0.222 92 P C 0.554 177.802 177.300 -0.086 0.000 1.142 92 P CA 1.033 64.022 63.100 -0.186 0.000 0.788 92 P CB 0.300 31.878 31.700 -0.203 0.000 0.767 93 R N -1.461 119.010 120.500 -0.048 0.000 2.507 93 R HA 0.116 4.456 4.340 0.000 0.000 0.298 93 R C 0.371 176.785 176.300 0.190 0.000 0.999 93 R CA -0.967 55.192 56.100 0.098 0.000 1.082 93 R CB -1.433 28.948 30.300 0.136 0.000 1.246 93 R HN 0.200 nan 8.270 nan 0.000 0.553 94 Y N 2.686 123.039 120.300 0.088 0.000 2.802 94 Y HA -0.048 4.502 4.550 -0.000 0.000 0.351 94 Y C 0.015 175.968 175.900 0.089 0.000 1.237 94 Y CA -0.802 57.358 58.100 0.101 0.000 1.599 94 Y CB -0.277 38.267 38.460 0.141 0.000 1.214 94 Y HN -0.082 nan 8.280 nan 0.000 0.520 95 N N 8.144 126.814 118.700 -0.051 0.000 3.229 95 N HA 0.039 4.779 4.740 0.000 0.000 0.275 95 N C -0.026 175.248 175.510 -0.393 0.000 1.225 95 N CA -0.586 52.286 53.050 -0.296 0.000 1.119 95 N CB -0.287 38.083 38.487 -0.195 0.000 1.392 95 N HN 0.686 nan 8.380 nan 0.000 0.520 96 W N 2.786 123.662 121.300 -0.707 0.000 2.785 96 W HA 0.130 4.790 4.660 0.000 0.000 0.396 96 W C 0.643 176.985 176.519 -0.296 0.000 0.946 96 W CA -0.378 56.647 57.345 -0.533 0.000 2.096 96 W CB -0.861 28.186 29.460 -0.689 0.000 0.812 96 W HN 0.545 nan 8.180 nan 0.000 0.674 97 E N 2.274 122.283 120.200 -0.319 0.000 5.312 97 E HA -0.419 3.931 4.350 0.000 0.000 0.165 97 E C 0.819 177.250 176.600 -0.282 0.000 1.344 97 E CA 3.012 59.256 56.400 -0.260 0.000 1.889 97 E CB -0.891 28.670 29.700 -0.232 0.000 1.910 97 E HN 0.603 nan 8.360 nan 0.000 0.272 98 N N -1.975 116.538 118.700 -0.312 0.000 2.058 98 N HA -0.008 4.732 4.740 0.000 0.000 0.221 98 N C 0.117 175.386 175.510 -0.402 0.000 1.418 98 N CA 0.525 53.328 53.050 -0.411 0.000 0.826 98 N CB -0.314 37.990 38.487 -0.305 0.000 1.175 98 N HN 0.153 nan 8.380 nan 0.000 0.563 99 L N 0.290 121.366 121.223 -0.245 0.000 4.001 99 L HA -0.212 4.128 4.340 0.000 0.000 0.413 99 L C -0.218 176.696 176.870 0.073 0.000 1.185 99 L CA 1.094 55.914 54.840 -0.035 0.000 0.963 99 L CB -2.691 39.309 42.059 -0.098 0.000 1.976 99 L HN 0.501 nan 8.230 nan 0.000 0.939 100 D N 0.905 121.307 120.400 0.004 0.000 2.443 100 D HA 0.188 4.828 4.640 0.000 0.000 0.239 100 D C 1.106 177.470 176.300 0.107 0.000 1.136 100 D CA 0.313 54.339 54.000 0.045 0.000 0.879 100 D CB 0.455 41.248 40.800 -0.012 0.000 1.195 100 D HN 0.230 nan 8.370 nan 0.000 0.443 101 R N 1.396 121.924 120.500 0.046 0.000 3.416 101 R HA -0.245 4.095 4.340 0.000 0.000 0.263 101 R C -0.760 175.538 176.300 -0.003 0.000 1.053 101 R CA 0.645 56.705 56.100 -0.068 0.000 0.705 101 R CB -1.843 28.333 30.300 -0.207 0.000 1.124 101 R HN 0.528 nan 8.270 nan 0.000 0.444 102 D N 1.338 121.793 120.400 0.092 0.000 2.489 102 D HA 0.293 4.933 4.640 0.000 0.000 0.237 102 D C -0.065 176.203 176.300 -0.052 0.000 1.212 102 D CA 0.319 54.352 54.000 0.055 0.000 1.058 102 D CB 0.199 41.126 40.800 0.212 0.000 1.098 102 D HN 0.376 nan 8.370 nan 0.000 0.509 103 I N 1.507 122.002 120.570 -0.125 0.000 2.775 103 I HA 0.663 4.833 4.170 0.000 0.000 0.295 103 I C -1.844 174.309 176.117 0.059 0.000 1.287 103 I CA -0.599 60.693 61.300 -0.013 0.000 1.029 103 I CB 1.646 39.678 38.000 0.054 0.000 1.282 103 I HN 0.363 nan 8.210 nan 0.000 0.426 104 A N 7.009 129.948 122.820 0.199 0.000 2.606 104 A HA 0.837 5.157 4.320 0.000 0.000 0.293 104 A C -2.204 175.584 177.584 0.340 0.000 1.082 104 A CA -0.561 51.670 52.037 0.324 0.000 0.685 104 A CB 1.927 21.001 19.000 0.124 0.000 1.284 104 A HN 0.622 nan 8.150 nan 0.000 0.408 105 L N 1.096 122.544 121.223 0.376 0.000 2.386 105 L HA 0.638 4.978 4.340 0.000 0.000 0.271 105 L C -0.765 176.351 176.870 0.410 0.000 0.993 105 L CA -0.316 54.703 54.840 0.298 0.000 0.819 105 L CB 2.050 44.148 42.059 0.064 0.000 1.294 105 L HN 0.775 nan 8.230 nan 0.000 0.414 106 M N 3.621 123.456 119.600 0.391 0.000 2.253 106 M HA 0.436 4.916 4.480 0.000 0.000 0.314 106 M C -0.670 175.783 176.300 0.256 0.000 1.019 106 M CA -0.503 54.980 55.300 0.304 0.000 0.932 106 M CB 2.383 35.090 32.600 0.178 0.000 1.606 106 M HN 0.374 nan 8.290 nan 0.000 0.430 107 K N 3.437 123.873 120.400 0.060 0.000 2.143 107 K HA 0.656 4.976 4.320 0.000 0.000 0.272 107 K C -1.329 175.113 176.600 -0.263 0.000 1.001 107 K CA -0.498 55.513 56.287 -0.460 0.000 0.915 107 K CB 1.062 33.118 32.500 -0.741 0.000 1.047 107 K HN 0.706 nan 8.250 nan 0.000 0.458 108 L N 4.407 125.445 121.223 -0.307 0.000 2.325 108 L HA 0.283 4.623 4.340 0.000 0.000 0.279 108 L C 1.218 177.990 176.870 -0.164 0.000 1.054 108 L CA -0.558 54.185 54.840 -0.162 0.000 0.804 108 L CB 1.357 43.352 42.059 -0.108 0.000 1.200 108 L HN 0.719 nan 8.230 nan 0.000 0.436 109 K N 0.948 121.288 120.400 -0.099 0.000 2.209 109 K HA -0.041 4.279 4.320 0.000 0.000 0.204 109 K C 0.275 176.828 176.600 -0.077 0.000 1.048 109 K CA 1.360 57.598 56.287 -0.080 0.000 0.940 109 K CB 0.148 32.618 32.500 -0.050 0.000 0.729 109 K HN 0.396 nan 8.250 nan 0.000 0.451 110 K N 0.481 120.836 120.400 -0.076 0.000 2.513 110 K HA 0.241 4.561 4.320 0.000 0.000 0.251 110 K C -2.802 173.750 176.600 -0.079 0.000 0.939 110 K CA -2.211 54.035 56.287 -0.068 0.000 0.793 110 K CB 2.215 34.688 32.500 -0.046 0.000 1.241 110 K HN -0.203 nan 8.250 nan 0.000 0.431 111 P HA -0.009 nan 4.420 nan 0.000 0.268 111 P C -0.061 177.175 177.300 -0.105 0.000 1.204 111 P CA -0.400 62.635 63.100 -0.107 0.000 0.768 111 P CB 0.710 32.338 31.700 -0.120 0.000 0.842 112 V N 0.305 120.160 119.914 -0.098 0.000 2.834 112 V HA 0.637 4.757 4.120 0.000 0.000 0.301 112 V C 0.226 176.196 176.094 -0.206 0.000 1.066 112 V CA -0.905 61.352 62.300 -0.072 0.000 1.052 112 V CB 0.448 32.302 31.823 0.053 0.000 1.021 112 V HN 0.673 nan 8.190 nan 0.000 0.480 113 A N 3.850 126.604 122.820 -0.111 0.000 2.252 113 A HA 0.734 5.054 4.320 0.000 0.000 0.309 113 A C -0.254 177.345 177.584 0.026 0.000 1.285 113 A CA -0.490 51.466 52.037 -0.136 0.000 0.900 113 A CB -0.286 18.686 19.000 -0.045 0.000 1.157 113 A HN 0.664 nan 8.150 nan 0.000 0.536 114 F N 1.751 121.739 119.950 0.064 0.000 2.527 114 F HA 0.445 4.972 4.527 0.000 0.000 0.316 114 F C 1.486 177.357 175.800 0.119 0.000 1.258 114 F CA 0.506 58.566 58.000 0.101 0.000 1.314 114 F CB 0.318 39.381 39.000 0.104 0.000 1.200 114 F HN 0.813 nan 8.300 nan 0.000 0.577 115 S N -1.472 114.451 115.700 0.371 0.000 2.715 115 S HA 0.245 4.715 4.470 0.000 0.000 0.284 115 S C -0.131 174.540 174.600 0.117 0.000 1.216 115 S CA -0.658 57.678 58.200 0.226 0.000 0.970 115 S CB 0.761 64.105 63.200 0.240 0.000 1.273 115 S HN 0.312 nan 8.310 nan 0.000 0.509 116 D N 0.093 120.474 120.400 -0.031 0.000 2.312 116 D HA 0.125 4.765 4.640 0.000 0.000 0.211 116 D C 0.911 176.970 176.300 -0.402 0.000 0.964 116 D CA 1.366 55.184 54.000 -0.303 0.000 0.877 116 D CB -0.286 40.197 40.800 -0.527 0.000 0.924 116 D HN 0.566 nan 8.370 nan 0.000 0.515 117 Y N -0.441 119.846 120.300 -0.021 0.000 2.498 117 Y HA 0.332 4.882 4.550 0.000 0.000 0.259 117 Y C 0.947 176.844 175.900 -0.004 0.000 1.086 117 Y CA -0.163 57.913 58.100 -0.040 0.000 1.287 117 Y CB 0.876 39.324 38.460 -0.020 0.000 1.146 117 Y HN -0.201 nan 8.280 nan 0.000 0.523 118 I N 0.815 121.519 120.570 0.223 0.000 2.390 118 I HA 0.316 4.486 4.170 0.000 0.000 0.283 118 I C -1.130 175.116 176.117 0.215 0.000 1.016 118 I CA -0.328 61.110 61.300 0.231 0.000 1.151 118 I CB 0.943 39.124 38.000 0.302 0.000 1.293 118 I HN 0.089 nan 8.210 nan 0.000 0.458 119 H N 7.064 126.095 119.070 -0.066 0.000 3.038 119 H HA 0.422 4.978 4.556 -0.000 0.000 0.362 119 H C -2.808 172.461 175.328 -0.099 0.000 1.167 119 H CA -1.063 54.817 56.048 -0.280 0.000 1.197 119 H CB 3.081 32.748 29.762 -0.157 0.000 1.840 119 H HN 0.229 nan 8.280 nan 0.000 0.540 120 P HA 0.128 nan 4.420 nan 0.000 0.276 120 P C -0.762 176.558 177.300 0.033 0.000 1.244 120 P CA -0.344 62.681 63.100 -0.125 0.000 0.801 120 P CB 1.840 33.373 31.700 -0.279 0.000 1.006 121 V N 2.104 121.956 119.914 -0.103 0.000 2.713 121 V HA 0.316 4.436 4.120 0.000 0.000 0.307 121 V C -0.288 175.613 176.094 -0.321 0.000 1.052 121 V CA -0.548 61.460 62.300 -0.486 0.000 0.967 121 V CB 1.271 32.508 31.823 -0.977 0.000 1.019 121 V HN 0.684 nan 8.190 nan 0.000 0.459 122 C N 5.988 125.046 119.300 -0.404 0.000 2.466 122 C HA 0.514 4.974 4.460 0.000 0.000 0.379 122 C C 0.254 175.116 174.990 -0.212 0.000 1.251 122 C CA -0.910 57.875 59.018 -0.388 0.000 2.263 122 C CB -0.099 27.143 27.740 -0.830 0.000 2.511 122 C HN 0.761 nan 8.230 nan 0.000 0.573 123 L N 4.806 125.995 121.223 -0.058 0.000 2.334 123 L HA 0.378 4.718 4.340 0.000 0.000 0.277 123 L C -1.757 175.259 176.870 0.243 0.000 1.075 123 L CA -1.369 53.526 54.840 0.091 0.000 0.804 123 L CB 0.773 42.885 42.059 0.088 0.000 1.174 123 L HN 0.468 nan 8.230 nan 0.000 0.438 124 P HA 0.005 nan 4.420 nan 0.000 0.268 124 P C -0.859 176.533 177.300 0.153 0.000 1.204 124 P CA -0.210 63.022 63.100 0.220 0.000 0.768 124 P CB 0.952 32.672 31.700 0.033 0.000 0.842 125 D N 3.520 123.948 120.400 0.047 0.000 2.146 125 D HA -0.098 4.542 4.640 0.000 0.000 0.209 125 D C 1.511 177.796 176.300 -0.026 0.000 0.973 125 D CA 0.796 54.834 54.000 0.062 0.000 0.860 125 D CB 0.035 40.875 40.800 0.067 0.000 1.015 125 D HN 0.573 nan 8.370 nan 0.000 0.465 126 R N -1.960 118.373 120.500 -0.277 0.000 3.132 126 R HA 0.010 4.350 4.340 0.000 0.000 0.030 126 R C 1.776 177.889 176.300 -0.311 0.000 0.817 126 R CA 0.206 56.109 56.100 -0.328 0.000 3.060 126 R CB -0.582 29.723 30.300 0.009 0.000 1.005 126 R HN 0.025 nan 8.270 nan 0.000 0.531 127 E N 2.605 122.693 120.200 -0.186 0.000 2.058 127 E HA -0.008 4.342 4.350 0.000 0.000 0.194 127 E C -0.163 176.295 176.600 -0.236 0.000 0.997 127 E CA 1.959 58.260 56.400 -0.165 0.000 0.801 127 E CB -0.262 29.369 29.700 -0.115 0.000 0.746 127 E HN 0.419 nan 8.360 nan 0.000 0.450 128 T N 1.777 116.145 114.554 -0.309 0.000 2.758 128 T HA 0.149 4.499 4.350 0.000 0.000 0.281 128 T C 0.396 174.863 174.700 -0.388 0.000 0.963 128 T CA 0.622 62.471 62.100 -0.419 0.000 1.201 128 T CB 0.378 68.826 68.868 -0.701 0.000 0.906 128 T HN 0.275 nan 8.240 nan 0.000 0.528 129 L N 1.450 122.647 121.223 -0.044 0.000 2.099 129 L HA -0.142 4.198 4.340 0.000 0.000 0.484 129 L C 0.792 177.631 176.870 -0.050 0.000 0.718 129 L CA 0.845 55.735 54.840 0.084 0.000 3.119 129 L CB -1.242 40.790 42.059 -0.045 0.000 0.745 129 L HN 0.634 nan 8.230 nan 0.000 0.741 130 L N 2.162 123.265 121.223 -0.200 0.000 2.505 130 L HA 0.141 4.481 4.340 0.000 0.000 0.275 130 L C 0.249 176.902 176.870 -0.362 0.000 1.264 130 L CA 0.764 55.416 54.840 -0.314 0.000 1.148 130 L CB -0.403 41.462 42.059 -0.323 0.000 1.377 130 L HN 0.360 nan 8.230 nan 0.000 0.442 131 Q N 1.371 120.874 119.800 -0.495 0.000 2.377 131 Q HA 0.516 4.856 4.340 0.000 0.000 0.279 131 Q C -0.492 175.222 176.000 -0.478 0.000 1.049 131 Q CA -0.879 54.589 55.803 -0.558 0.000 0.825 131 Q CB 2.564 30.803 28.738 -0.832 0.000 1.401 131 Q HN 0.584 nan 8.270 nan 0.000 0.404 132 A N 0.735 123.357 122.820 -0.330 0.000 2.553 132 A HA 0.400 4.720 4.320 0.000 0.000 0.258 132 A C 1.157 178.628 177.584 -0.189 0.000 1.069 132 A CA 1.463 53.364 52.037 -0.226 0.000 0.767 132 A CB -0.962 17.938 19.000 -0.167 0.000 0.997 132 A HN 1.052 nan 8.150 nan 0.000 0.512 133 G N 1.513 110.248 108.800 -0.109 0.000 2.376 133 G HA2 -0.197 3.763 3.960 0.000 0.000 0.208 133 G HA3 -0.197 3.763 3.960 0.000 0.000 0.208 133 G C 0.120 175.110 174.900 0.150 0.000 1.032 133 G CA 0.023 45.129 45.100 0.011 0.000 0.641 133 G HN 0.700 nan 8.290 nan 0.000 0.503 134 Y N 2.465 122.704 120.300 -0.102 0.000 2.497 134 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 134 Y C 1.257 177.101 175.900 -0.094 0.000 1.199 134 Y CA -0.547 57.493 58.100 -0.101 0.000 1.425 134 Y CB 0.474 38.860 38.460 -0.123 0.000 1.291 134 Y HN 0.170 nan 8.280 nan 0.000 0.562 135 K N 1.392 121.823 120.400 0.051 0.000 2.098 135 K HA 0.692 5.012 4.320 0.000 0.000 0.258 135 K C 0.211 176.769 176.600 -0.070 0.000 0.973 135 K CA -0.650 55.630 56.287 -0.012 0.000 0.898 135 K CB 1.455 33.938 32.500 -0.028 0.000 1.057 135 K HN 0.854 nan 8.250 nan 0.000 0.447 136 G N 0.789 109.475 108.800 -0.189 0.000 2.605 136 G HA2 0.471 4.431 3.960 0.000 0.000 0.296 136 G HA3 0.471 4.431 3.960 0.000 0.000 0.296 136 G C -1.498 172.993 174.900 -0.683 0.000 1.304 136 G CA -0.700 44.021 45.100 -0.631 0.000 0.941 136 G HN 0.523 nan 8.290 nan 0.000 0.475 137 R N 0.691 120.834 120.500 -0.594 0.000 2.387 137 R HA 0.630 4.970 4.340 0.000 0.000 0.314 137 R C -1.358 174.772 176.300 -0.283 0.000 0.958 137 R CA -0.410 55.519 56.100 -0.284 0.000 0.846 137 R CB 1.743 32.037 30.300 -0.010 0.000 1.147 137 R HN 0.295 nan 8.270 nan 0.000 0.447 138 V N 3.331 123.172 119.914 -0.123 0.000 2.581 138 V HA 0.524 4.644 4.120 0.000 0.000 0.303 138 V C -0.242 175.869 176.094 0.028 0.000 1.041 138 V CA -0.608 61.722 62.300 0.050 0.000 0.907 138 V CB 2.027 33.992 31.823 0.237 0.000 0.994 138 V HN 0.997 nan 8.190 nan 0.000 0.442 139 T N 0.418 114.988 114.554 0.027 0.000 2.893 139 T HA 0.909 5.259 4.350 0.000 0.000 0.293 139 T C -0.229 174.403 174.700 -0.112 0.000 1.027 139 T CA -0.471 61.577 62.100 -0.086 0.000 0.988 139 T CB 1.954 70.726 68.868 -0.160 0.000 1.043 139 T HN 1.311 nan 8.240 nan 0.000 0.461 140 G N 0.171 108.840 108.800 -0.219 0.000 2.489 140 G HA2 0.448 4.408 3.960 0.000 0.000 0.291 140 G HA3 0.448 4.408 3.960 0.000 0.000 0.291 140 G C -0.995 173.777 174.900 -0.213 0.000 1.487 140 G CA -0.846 44.140 45.100 -0.190 0.000 0.795 140 G HN 0.652 nan 8.290 nan 0.000 0.513 141 W N 0.969 122.286 121.300 0.027 0.000 3.239 141 W HA 0.309 4.969 4.660 0.000 0.000 0.348 141 W C 1.264 177.799 176.519 0.027 0.000 1.183 141 W CA -0.026 57.324 57.345 0.009 0.000 1.819 141 W CB 0.689 30.155 29.460 0.009 0.000 1.091 141 W HN 0.801 nan 8.180 nan 0.000 0.629 142 G N 1.632 110.569 108.800 0.228 0.000 2.699 142 G HA2 -0.082 3.878 3.960 0.000 0.000 0.246 142 G HA3 -0.082 3.878 3.960 0.000 0.000 0.246 142 G C 0.277 175.248 174.900 0.118 0.000 1.219 142 G CA -0.391 44.808 45.100 0.166 0.000 0.866 142 G HN -0.076 nan 8.290 nan 0.000 0.572 143 N N -0.647 118.113 118.700 0.099 0.000 2.225 143 N HA -0.083 4.657 4.740 0.000 0.000 0.257 143 N C 1.217 176.757 175.510 0.051 0.000 1.252 143 N CA -0.417 52.677 53.050 0.074 0.000 0.833 143 N CB 0.721 39.252 38.487 0.074 0.000 1.068 143 N HN 0.252 nan 8.380 nan 0.000 0.468 144 L N 1.688 122.925 121.223 0.022 0.000 2.291 144 L HA 0.101 4.441 4.340 0.000 0.000 0.214 144 L C 0.827 177.684 176.870 -0.022 0.000 1.120 144 L CA 1.655 56.483 54.840 -0.019 0.000 0.799 144 L CB -0.693 41.318 42.059 -0.079 0.000 0.925 144 L HN 0.612 nan 8.230 nan 0.000 0.446 145 K N -2.071 118.335 120.400 0.010 0.000 2.617 145 K HA 0.058 4.378 4.320 0.000 0.000 0.293 145 K C 0.510 177.150 176.600 0.067 0.000 1.034 145 K CA -0.303 56.002 56.287 0.031 0.000 0.884 145 K CB 0.997 33.507 32.500 0.016 0.000 1.541 145 K HN -0.162 nan 8.250 nan 0.000 0.409 146 E N -0.111 120.134 120.200 0.075 0.000 2.006 146 E HA -0.027 4.323 4.350 0.000 0.000 0.192 146 E C -0.502 176.157 176.600 0.098 0.000 0.993 146 E CA 1.430 57.877 56.400 0.078 0.000 0.808 146 E CB 0.232 29.974 29.700 0.070 0.000 0.764 146 E HN 0.492 nan 8.360 nan 0.000 0.449 147 T N -1.153 113.476 114.554 0.126 0.000 2.933 147 T HA 0.347 4.697 4.350 0.000 0.000 0.305 147 T C -1.431 173.421 174.700 0.254 0.000 1.092 147 T CA -0.632 61.558 62.100 0.151 0.000 1.008 147 T CB 1.821 70.748 68.868 0.098 0.000 1.102 147 T HN 0.418 nan 8.240 nan 0.000 0.469 148 W N 1.782 123.095 121.300 0.022 0.000 4.558 148 W HA 0.361 5.021 4.660 -0.000 0.000 0.167 148 W C 0.402 176.932 176.519 0.018 0.000 3.435 148 W CA 0.013 57.370 57.345 0.020 0.000 1.301 148 W CB 0.373 29.847 29.460 0.022 0.000 2.030 148 W HN 0.536 nan 8.180 nan 0.000 0.464 149 K N -0.156 120.445 120.400 0.335 0.000 2.562 149 K HA 0.546 4.866 4.320 0.000 0.000 0.218 149 K C 0.440 177.241 176.600 0.334 0.000 1.374 149 K CA 0.580 57.113 56.287 0.410 0.000 0.996 149 K CB 2.600 35.228 32.500 0.214 0.000 1.127 149 K HN 0.269 nan 8.250 nan 0.000 0.603 150 G N 1.131 110.045 108.800 0.190 0.000 2.455 150 G HA2 0.089 4.049 3.960 0.000 0.000 0.223 150 G HA3 0.089 4.049 3.960 0.000 0.000 0.223 150 G C -1.620 173.310 174.900 0.050 0.000 1.226 150 G CA -0.872 44.267 45.100 0.066 0.000 0.948 150 G HN 0.071 nan 8.290 nan 0.000 0.478 151 Q N 0.267 120.095 119.800 0.047 0.000 2.344 151 Q HA -0.102 4.238 4.340 0.000 0.000 0.320 151 Q C -2.482 173.545 176.000 0.045 0.000 1.238 151 Q CA 0.476 56.314 55.803 0.059 0.000 0.798 151 Q CB -1.089 27.687 28.738 0.064 0.000 0.929 151 Q HN 0.632 nan 8.270 nan 0.000 0.314 152 P HA 0.034 nan 4.420 nan 0.000 0.274 152 P C 0.261 177.607 177.300 0.076 0.000 1.231 152 P CA -0.099 63.029 63.100 0.046 0.000 0.790 152 P CB 1.196 32.923 31.700 0.046 0.000 0.951 153 S N 0.211 115.942 115.700 0.052 0.000 2.478 153 S HA 0.146 4.616 4.470 0.000 0.000 0.222 153 S C 0.843 175.490 174.600 0.078 0.000 1.008 153 S CA 0.063 58.297 58.200 0.058 0.000 0.928 153 S CB -0.012 63.212 63.200 0.039 0.000 0.781 153 S HN 0.335 nan 8.310 nan 0.000 0.518 154 V N 1.748 121.696 119.914 0.057 0.000 2.888 154 V HA 0.393 4.513 4.120 0.000 0.000 0.309 154 V C -0.616 175.410 176.094 -0.114 0.000 1.114 154 V CA -1.246 61.033 62.300 -0.035 0.000 0.940 154 V CB 2.083 33.847 31.823 -0.099 0.000 1.021 154 V HN 0.414 nan 8.190 nan 0.000 0.426 155 L N 4.835 125.875 121.223 -0.306 0.000 2.747 155 L HA -0.016 4.324 4.340 0.000 0.000 0.286 155 L C 0.239 176.894 176.870 -0.358 0.000 1.216 155 L CA 1.303 55.773 54.840 -0.616 0.000 0.930 155 L CB 0.071 41.655 42.059 -0.793 0.000 1.216 155 L HN 0.646 nan 8.230 nan 0.000 0.486 156 Q N 3.923 123.557 119.800 -0.278 0.000 2.205 156 Q HA 0.667 5.007 4.340 0.000 0.000 0.249 156 Q C -0.903 175.005 176.000 -0.153 0.000 0.948 156 Q CA -0.496 55.214 55.803 -0.154 0.000 0.895 156 Q CB 2.238 30.926 28.738 -0.083 0.000 1.249 156 Q HN 0.600 nan 8.270 nan 0.000 0.458 157 V N 0.409 120.268 119.914 -0.091 0.000 2.932 157 V HA 0.738 4.858 4.120 0.000 0.000 0.307 157 V C -1.743 174.341 176.094 -0.017 0.000 1.147 157 V CA -0.641 61.619 62.300 -0.067 0.000 0.951 157 V CB 2.365 34.135 31.823 -0.089 0.000 1.031 157 V HN 0.509 nan 8.190 nan 0.000 0.426 158 V N 5.939 125.859 119.914 0.011 0.000 2.851 158 V HA 0.667 4.787 4.120 0.000 0.000 0.307 158 V C -1.205 174.918 176.094 0.048 0.000 1.129 158 V CA -0.621 61.710 62.300 0.051 0.000 0.932 158 V CB 2.528 34.404 31.823 0.088 0.000 1.024 158 V HN 1.013 nan 8.190 nan 0.000 0.426 159 N N 5.947 124.688 118.700 0.068 0.000 2.438 159 N HA 0.724 5.464 4.740 0.000 0.000 0.282 159 N C -1.067 174.479 175.510 0.059 0.000 1.037 159 N CA -0.143 52.925 53.050 0.031 0.000 0.942 159 N CB 1.706 40.222 38.487 0.048 0.000 1.136 159 N HN 0.625 nan 8.380 nan 0.000 0.481 160 L N 2.320 123.524 121.223 -0.031 0.000 2.409 160 L HA 0.610 4.950 4.340 0.000 0.000 0.262 160 L C -2.421 174.380 176.870 -0.116 0.000 0.992 160 L CA -1.886 52.882 54.840 -0.119 0.000 0.817 160 L CB 3.056 45.155 42.059 0.065 0.000 1.350 160 L HN 0.286 nan 8.230 nan 0.000 0.411 161 P HA 0.327 nan 4.420 nan 0.000 0.284 161 P C -0.775 176.466 177.300 -0.098 0.000 1.258 161 P CA -0.434 62.575 63.100 -0.151 0.000 0.824 161 P CB 1.413 32.982 31.700 -0.218 0.000 1.038 162 I N 1.758 122.274 120.570 -0.089 0.000 2.471 162 I HA 0.112 4.282 4.170 0.000 0.000 0.286 162 I C 0.536 176.533 176.117 -0.200 0.000 1.079 162 I CA -0.487 60.703 61.300 -0.183 0.000 1.398 162 I CB 0.689 38.517 38.000 -0.286 0.000 1.403 162 I HN 0.018 nan 8.210 nan 0.000 0.530 163 V N 6.361 126.130 119.914 -0.242 0.000 2.539 163 V HA 0.126 4.246 4.120 0.000 0.000 0.292 163 V C 0.410 176.349 176.094 -0.259 0.000 1.045 163 V CA -0.903 61.218 62.300 -0.299 0.000 0.945 163 V CB 1.388 32.881 31.823 -0.551 0.000 0.993 163 V HN 0.727 nan 8.190 nan 0.000 0.464 164 E N 5.325 125.401 120.200 -0.207 0.000 2.414 164 E HA 0.061 4.411 4.350 0.000 0.000 0.263 164 E C 0.754 177.281 176.600 -0.123 0.000 1.000 164 E CA -0.265 56.047 56.400 -0.146 0.000 0.914 164 E CB 0.722 30.358 29.700 -0.107 0.000 0.948 164 E HN 0.496 nan 8.360 nan 0.000 0.444 165 R N 2.325 122.784 120.500 -0.068 0.000 2.159 165 R HA -0.189 4.151 4.340 0.000 0.000 0.249 165 R C -0.547 175.756 176.300 0.005 0.000 1.136 165 R CA 2.386 58.480 56.100 -0.011 0.000 0.951 165 R CB -1.654 28.661 30.300 0.025 0.000 0.876 165 R HN 0.563 nan 8.270 nan 0.000 0.440 166 P HA -0.128 nan 4.420 nan 0.000 0.216 166 P C 1.639 178.950 177.300 0.019 0.000 1.153 166 P CA 1.448 64.558 63.100 0.017 0.000 0.858 166 P CB -0.166 31.538 31.700 0.007 0.000 0.789 167 V N 0.547 120.443 119.914 -0.031 0.000 2.295 167 V HA -0.256 3.864 4.120 0.000 0.000 0.246 167 V C 3.011 179.079 176.094 -0.044 0.000 1.049 167 V CA 2.215 64.484 62.300 -0.051 0.000 1.024 167 V CB -1.759 29.970 31.823 -0.156 0.000 0.648 167 V HN 0.171 nan 8.190 nan 0.000 0.447 168 c N -0.115 118.416 118.600 -0.115 0.000 2.413 168 c HA -0.191 4.379 4.570 0.000 0.000 0.276 168 c C 2.775 177.055 174.090 0.317 0.000 1.248 168 c CA 1.410 57.737 56.329 -0.004 0.000 1.742 168 c CB -1.001 41.441 42.510 -0.114 0.000 2.017 168 c HN 0.617 nan 8.230 nan 0.000 0.481 169 K N 0.874 121.403 120.400 0.215 0.000 2.057 169 K HA -0.167 4.153 4.320 0.000 0.000 0.207 169 K C 1.320 178.022 176.600 0.171 0.000 1.049 169 K CA 1.819 58.227 56.287 0.201 0.000 0.931 169 K CB -0.194 32.385 32.500 0.132 0.000 0.714 169 K HN 0.439 nan 8.250 nan 0.000 0.440 170 D N -0.085 120.401 120.400 0.143 0.000 2.317 170 D HA -0.076 4.564 4.640 0.000 0.000 0.211 170 D C 1.708 178.109 176.300 0.167 0.000 0.966 170 D CA 0.988 55.066 54.000 0.129 0.000 0.876 170 D CB 0.213 41.073 40.800 0.099 0.000 0.927 170 D HN 0.320 nan 8.370 nan 0.000 0.519 171 S N -0.994 114.849 115.700 0.239 0.000 2.522 171 S HA 0.005 4.475 4.470 0.000 0.000 0.227 171 S C 0.965 175.718 174.600 0.255 0.000 0.986 171 S CA 0.246 58.621 58.200 0.292 0.000 0.929 171 S CB 0.257 63.757 63.200 0.500 0.000 0.769 171 S HN 0.136 nan 8.310 nan 0.000 0.529 172 T N 0.626 115.322 114.554 0.236 0.000 2.792 172 T HA 0.476 4.826 4.350 0.000 0.000 0.303 172 T C -0.037 174.745 174.700 0.136 0.000 1.310 172 T CA -0.841 61.377 62.100 0.197 0.000 1.007 172 T CB 1.505 70.530 68.868 0.262 0.000 1.335 172 T HN 0.331 nan 8.240 nan 0.000 0.504 173 R N 1.361 121.918 120.500 0.094 0.000 2.334 173 R HA 0.441 4.781 4.340 0.000 0.000 0.212 173 R C 0.539 176.840 176.300 0.002 0.000 0.897 173 R CA -0.249 55.878 56.100 0.045 0.000 1.056 173 R CB -0.184 30.133 30.300 0.028 0.000 1.046 173 R HN 0.456 nan 8.270 nan 0.000 0.513 174 I N 3.039 123.601 120.570 -0.014 0.000 2.556 174 I HA 0.034 4.204 4.170 0.000 0.000 0.284 174 I C 0.624 176.688 176.117 -0.088 0.000 1.114 174 I CA -0.446 60.773 61.300 -0.135 0.000 1.418 174 I CB 0.693 38.465 38.000 -0.380 0.000 1.394 174 I HN 0.176 nan 8.210 nan 0.000 0.552 175 R N 7.085 127.522 120.500 -0.106 0.000 2.507 175 R HA 0.042 4.382 4.340 0.000 0.000 0.341 175 R C -0.614 175.666 176.300 -0.032 0.000 0.960 175 R CA -0.278 55.788 56.100 -0.057 0.000 1.032 175 R CB 0.031 30.287 30.300 -0.072 0.000 0.933 175 R HN 0.416 nan 8.270 nan 0.000 0.418 176 I N 5.392 125.987 120.570 0.041 0.000 2.396 176 I HA 0.028 4.198 4.170 0.000 0.000 0.289 176 I C 1.233 177.418 176.117 0.112 0.000 1.056 176 I CA 0.108 61.479 61.300 0.118 0.000 1.365 176 I CB 0.575 38.703 38.000 0.213 0.000 1.407 176 I HN 0.653 nan 8.210 nan 0.000 0.509 177 T N 1.246 115.871 114.554 0.118 0.000 2.884 177 T HA 0.304 4.654 4.350 0.000 0.000 0.277 177 T C 0.662 175.436 174.700 0.123 0.000 0.976 177 T CA -0.579 61.575 62.100 0.090 0.000 0.956 177 T CB 1.180 70.080 68.868 0.054 0.000 1.113 177 T HN 0.462 nan 8.240 nan 0.000 0.554 178 D N 0.154 120.601 120.400 0.077 0.000 2.348 178 D HA 0.034 4.674 4.640 0.000 0.000 0.216 178 D C 0.868 177.206 176.300 0.064 0.000 0.970 178 D CA 0.406 54.447 54.000 0.068 0.000 0.889 178 D CB -0.148 40.658 40.800 0.011 0.000 0.912 178 D HN 0.425 nan 8.370 nan 0.000 0.524 179 N N 0.245 118.989 118.700 0.075 0.000 2.322 179 N HA 0.147 4.887 4.740 0.000 0.000 0.216 179 N C -0.263 175.370 175.510 0.207 0.000 1.144 179 N CA 0.275 53.378 53.050 0.088 0.000 0.830 179 N CB 0.199 38.702 38.487 0.026 0.000 1.034 179 N HN 0.276 nan 8.380 nan 0.000 0.484 180 M N 0.025 119.788 119.600 0.271 0.000 2.520 180 M HA 0.447 4.927 4.480 0.000 0.000 0.283 180 M C -1.355 175.134 176.300 0.315 0.000 1.237 180 M CA -1.007 54.445 55.300 0.252 0.000 0.885 180 M CB 2.494 35.307 32.600 0.354 0.000 1.727 180 M HN -0.060 nan 8.290 nan 0.000 0.468 181 F N 0.047 120.078 119.950 0.136 0.000 2.675 181 F HA 0.954 5.481 4.527 0.000 0.000 0.324 181 F C -0.906 174.714 175.800 -0.300 0.000 1.106 181 F CA -1.504 56.452 58.000 -0.073 0.000 0.970 181 F CB 0.835 39.735 39.000 -0.168 0.000 1.385 181 F HN 0.860 nan 8.300 nan 0.000 0.489 182 c N 0.921 119.435 118.600 -0.142 0.000 2.779 182 c HA 1.026 5.596 4.570 0.000 0.000 0.314 182 c C -0.642 173.364 174.090 -0.140 0.000 1.231 182 c CA -0.310 55.744 56.329 -0.459 0.000 1.652 182 c CB 0.852 42.664 42.510 -1.164 0.000 2.198 182 c HN 1.570 nan 8.230 nan 0.000 0.483 183 A N 1.117 123.919 122.820 -0.029 0.000 2.459 183 A HA 0.729 5.049 4.320 0.000 0.000 0.296 183 A C -1.576 176.096 177.584 0.146 0.000 1.039 183 A CA -0.401 51.650 52.037 0.024 0.000 0.698 183 A CB 0.629 19.635 19.000 0.011 0.000 1.261 183 A HN 0.883 nan 8.150 nan 0.000 0.405 184 Y N 1.305 121.716 120.300 0.184 0.000 2.299 184 Y HA 0.323 4.873 4.550 -0.000 0.000 0.326 184 Y C 1.312 177.322 175.900 0.183 0.000 1.164 184 Y CA -0.076 58.115 58.100 0.151 0.000 1.234 184 Y CB 1.275 39.787 38.460 0.087 0.000 1.219 184 Y HN 0.750 nan 8.280 nan 0.000 0.497 185 K N 1.306 121.905 120.400 0.333 0.000 2.439 185 K HA -0.033 4.287 4.320 0.000 0.000 0.197 185 K C -0.251 176.453 176.600 0.173 0.000 1.041 185 K CA 0.398 56.848 56.287 0.271 0.000 0.970 185 K CB -0.326 32.297 32.500 0.206 0.000 0.773 185 K HN 0.546 nan 8.250 nan 0.000 0.479 186 K N 0.914 121.131 120.400 -0.305 0.000 5.365 186 K HA -0.288 4.032 4.320 0.000 0.000 0.564 186 K C -0.195 176.015 176.600 -0.649 0.000 2.545 186 K CA 1.276 57.230 56.287 -0.556 0.000 1.976 186 K CB -0.326 31.632 32.500 -0.903 0.000 1.595 186 K HN 0.376 nan 8.250 nan 0.000 0.346 187 R N -0.315 119.953 120.500 -0.387 0.000 2.766 187 R HA 0.819 5.159 4.340 0.000 0.000 0.270 187 R C -0.548 175.834 176.300 0.136 0.000 1.035 187 R CA -0.897 55.192 56.100 -0.020 0.000 0.911 187 R CB 1.979 32.286 30.300 0.012 0.000 1.243 187 R HN 0.932 nan 8.270 nan 0.000 0.460 188 G N 0.214 109.146 108.800 0.221 0.000 2.352 188 G HA2 0.360 4.321 3.960 0.000 0.000 0.305 188 G HA3 0.360 4.321 3.960 0.000 0.000 0.305 188 G C -2.231 172.782 174.900 0.188 0.000 1.537 188 G CA -0.139 45.071 45.100 0.182 0.000 0.959 188 G HN 0.802 nan 8.290 nan 0.000 0.668 189 D N -1.092 119.397 120.400 0.149 0.000 2.742 189 D HA 0.693 5.333 4.640 0.000 0.000 0.262 189 D C 0.302 176.683 176.300 0.136 0.000 1.240 189 D CA 0.607 54.700 54.000 0.155 0.000 0.752 189 D CB 1.336 42.204 40.800 0.112 0.000 1.290 189 D HN 1.149 nan 8.370 nan 0.000 0.420 190 A N 0.194 123.104 122.820 0.150 0.000 2.280 190 A HA 0.717 5.037 4.320 0.000 0.000 0.268 190 A C 0.078 177.707 177.584 0.075 0.000 1.111 190 A CA 0.036 52.146 52.037 0.121 0.000 0.814 190 A CB 0.465 19.533 19.000 0.113 0.000 1.093 190 A HN 0.825 nan 8.150 nan 0.000 0.498 191 c N -1.600 117.044 118.600 0.074 0.000 3.295 191 c HA 0.418 4.988 4.570 0.000 0.000 0.341 191 c C -0.782 173.354 174.090 0.076 0.000 1.418 191 c CA -0.701 55.668 56.329 0.066 0.000 1.240 191 c CB 0.499 43.048 42.510 0.065 0.000 1.562 191 c HN 0.950 nan 8.230 nan 0.000 0.457 192 E N 0.813 121.055 120.200 0.071 0.000 2.820 192 E HA 0.299 4.649 4.350 0.000 0.000 0.251 192 E C 1.060 177.721 176.600 0.101 0.000 0.944 192 E CA 1.625 58.071 56.400 0.077 0.000 0.955 192 E CB 0.049 29.789 29.700 0.066 0.000 0.904 192 E HN 1.309 nan 8.360 nan 0.000 0.513 193 G N 4.011 112.885 108.800 0.123 0.000 2.232 193 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 193 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 193 G C 0.603 175.615 174.900 0.187 0.000 0.996 193 G CA 0.126 45.319 45.100 0.155 0.000 0.626 193 G HN 0.591 nan 8.290 nan 0.000 0.509 194 D N 1.001 121.498 120.400 0.162 0.000 2.346 194 D HA 0.159 4.799 4.640 0.000 0.000 0.206 194 D C 1.319 177.729 176.300 0.183 0.000 1.001 194 D CA 0.735 54.833 54.000 0.164 0.000 0.871 194 D CB 0.087 40.966 40.800 0.132 0.000 0.943 194 D HN 0.368 nan 8.370 nan 0.000 0.518 195 S N -0.255 115.561 115.700 0.194 0.000 2.599 195 S HA 0.233 4.703 4.470 0.000 0.000 0.303 195 S C 1.582 176.320 174.600 0.232 0.000 1.267 195 S CA 0.857 59.213 58.200 0.260 0.000 1.055 195 S CB 0.833 64.275 63.200 0.404 0.000 0.790 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.231 111.139 108.800 0.181 0.000 2.268 196 G HA2 -0.199 3.761 3.960 0.000 0.000 0.240 196 G HA3 -0.199 3.761 3.960 0.000 0.000 0.240 196 G C 0.455 175.459 174.900 0.173 0.000 1.010 196 G CA -0.039 45.133 45.100 0.121 0.000 0.618 196 G HN 1.200 nan 8.290 nan 0.000 0.516 197 G N 1.712 110.632 108.800 0.201 0.000 2.554 197 G HA2 0.495 4.455 3.960 0.000 0.000 0.238 197 G HA3 0.495 4.455 3.960 0.000 0.000 0.238 197 G C -1.351 173.701 174.900 0.254 0.000 1.259 197 G CA 0.219 45.446 45.100 0.212 0.000 0.843 197 G HN 0.449 nan 8.290 nan 0.000 0.582 198 P HA 0.269 nan 4.420 nan 0.000 0.276 198 P C -1.209 176.286 177.300 0.325 0.000 1.261 198 P CA -0.451 62.808 63.100 0.264 0.000 0.800 198 P CB 1.188 33.012 31.700 0.208 0.000 1.066 199 F N 2.031 122.069 119.950 0.147 0.000 2.676 199 F HA 0.293 4.820 4.527 -0.000 0.000 0.371 199 F C -0.596 175.255 175.800 0.085 0.000 1.141 199 F CA -0.764 57.285 58.000 0.081 0.000 1.133 199 F CB 0.530 39.509 39.000 -0.035 0.000 1.376 199 F HN 0.072 nan 8.300 nan 0.000 0.491 200 V N 3.211 123.116 119.914 -0.017 0.000 2.617 200 V HA 0.634 4.754 4.120 0.000 0.000 0.298 200 V C -0.224 175.920 176.094 0.083 0.000 1.048 200 V CA -0.662 61.685 62.300 0.078 0.000 0.964 200 V CB 1.723 33.626 31.823 0.133 0.000 1.004 200 V HN 0.741 nan 8.190 nan 0.000 0.466 201 M N 2.964 122.651 119.600 0.145 0.000 2.591 201 M HA 0.538 5.018 4.480 0.000 0.000 0.306 201 M C -0.690 175.538 176.300 -0.121 0.000 1.190 201 M CA -0.624 54.682 55.300 0.011 0.000 0.889 201 M CB 2.759 35.339 32.600 -0.033 0.000 1.728 201 M HN 0.782 nan 8.290 nan 0.000 0.458 202 K N 1.058 121.176 120.400 -0.470 0.000 2.293 202 K HA 0.378 4.698 4.320 0.000 0.000 0.267 202 K C -0.054 176.282 176.600 -0.440 0.000 1.010 202 K CA -0.177 55.628 56.287 -0.804 0.000 0.875 202 K CB 1.685 33.327 32.500 -1.429 0.000 1.106 202 K HN 0.747 nan 8.250 nan 0.000 0.450 203 S N 3.261 118.790 115.700 -0.285 0.000 2.110 203 S HA -0.133 4.337 4.470 0.000 0.000 0.152 203 S C 0.772 175.242 174.600 -0.216 0.000 1.404 203 S CA 1.143 59.198 58.200 -0.242 0.000 2.390 203 S CB -0.225 62.846 63.200 -0.214 0.000 0.276 203 S HN 1.039 nan 8.310 nan 0.000 0.349 204 N N 0.948 119.613 118.700 -0.058 0.000 2.498 204 N HA -0.381 4.359 4.740 0.000 0.000 0.240 204 N C 0.091 175.594 175.510 -0.012 0.000 1.263 204 N CA 1.607 54.649 53.050 -0.013 0.000 0.758 204 N CB -2.051 36.457 38.487 0.036 0.000 1.173 204 N HN 0.732 nan 8.380 nan 0.000 0.575 205 N N -1.158 117.504 118.700 -0.063 0.000 2.753 205 N HA -0.196 4.544 4.740 0.000 0.000 0.251 205 N C -0.717 174.743 175.510 -0.084 0.000 1.097 205 N CA 1.555 54.549 53.050 -0.092 0.000 0.786 205 N CB -0.464 37.997 38.487 -0.044 0.000 1.137 205 N HN 0.607 nan 8.380 nan 0.000 0.566 206 R N -0.852 119.635 120.500 -0.021 0.000 2.604 206 R HA 0.399 4.739 4.340 0.000 0.000 0.287 206 R C -0.802 175.480 176.300 -0.030 0.000 0.970 206 R CA -0.603 55.501 56.100 0.007 0.000 0.946 206 R CB 0.730 31.021 30.300 -0.016 0.000 1.127 206 R HN 0.114 nan 8.270 nan 0.000 0.473 207 W N 2.349 123.606 121.300 -0.071 0.000 2.335 207 W HA 0.245 4.905 4.660 0.000 0.000 0.306 207 W C -0.508 175.808 176.519 -0.339 0.000 1.216 207 W CA 0.073 57.339 57.345 -0.133 0.000 1.237 207 W CB 0.390 29.721 29.460 -0.215 0.000 1.243 207 W HN 0.393 nan 8.180 nan 0.000 0.493 208 Y N 1.265 121.537 120.300 -0.047 0.000 2.446 208 Y HA 0.269 4.819 4.550 0.000 0.000 0.338 208 Y C 0.185 176.043 175.900 -0.069 0.000 1.055 208 Y CA -1.566 56.483 58.100 -0.085 0.000 1.101 208 Y CB 1.623 40.039 38.460 -0.074 0.000 1.221 208 Y HN 0.312 nan 8.280 nan 0.000 0.460 209 Q N 2.656 122.494 119.800 0.064 0.000 2.331 209 Q HA 0.274 4.614 4.340 0.000 0.000 0.257 209 Q C -0.161 175.954 176.000 0.190 0.000 0.957 209 Q CA -0.464 55.389 55.803 0.083 0.000 0.923 209 Q CB 0.721 29.467 28.738 0.014 0.000 1.212 209 Q HN 0.732 nan 8.270 nan 0.000 0.443 210 M N 1.946 121.703 119.600 0.262 0.000 2.534 210 M HA 0.332 4.812 4.480 0.000 0.000 0.263 210 M C 0.656 177.186 176.300 0.384 0.000 1.152 210 M CA 0.540 56.001 55.300 0.268 0.000 1.145 210 M CB 0.299 33.012 32.600 0.188 0.000 1.333 210 M HN 0.607 nan 8.290 nan 0.000 0.477 211 G N 0.231 109.286 108.800 0.425 0.000 2.727 211 G HA2 0.753 4.713 3.960 0.000 0.000 0.289 211 G HA3 0.753 4.713 3.960 0.000 0.000 0.289 211 G C -1.530 173.548 174.900 0.297 0.000 1.418 211 G CA -0.603 44.678 45.100 0.302 0.000 0.818 211 G HN 0.115 nan 8.290 nan 0.000 0.486 212 I N 0.459 121.170 120.570 0.235 0.000 2.533 212 I HA 0.271 4.441 4.170 0.000 0.000 0.290 212 I C -0.197 176.053 176.117 0.222 0.000 1.056 212 I CA -1.096 60.347 61.300 0.239 0.000 1.057 212 I CB 2.405 40.497 38.000 0.154 0.000 1.240 212 I HN 0.154 nan 8.210 nan 0.000 0.423 213 V N 4.766 124.822 119.914 0.236 0.000 2.458 213 V HA -0.006 4.114 4.120 0.000 0.000 0.287 213 V C 0.854 176.998 176.094 0.083 0.000 1.009 213 V CA 0.588 62.891 62.300 0.006 0.000 1.091 213 V CB 0.635 32.508 31.823 0.083 0.000 0.960 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.350 121.053 115.700 0.005 0.000 2.783 214 S HA 0.313 4.783 4.470 0.000 0.000 0.205 214 S C 0.214 174.985 174.600 0.285 0.000 0.910 214 S CA -0.008 58.359 58.200 0.278 0.000 0.861 214 S CB 0.437 63.830 63.200 0.322 0.000 0.830 214 S HN 0.872 nan 8.310 nan 0.000 0.630 215 W N 0.209 121.491 121.300 -0.030 0.000 3.039 215 W HA 0.699 5.359 4.660 0.000 0.000 0.354 215 W C -0.307 176.214 176.519 0.003 0.000 1.206 215 W CA -0.460 56.858 57.345 -0.045 0.000 1.134 215 W CB 0.351 29.780 29.460 -0.052 0.000 1.493 215 W HN 0.627 nan 8.180 nan 0.000 0.591 216 G N 0.066 108.960 108.800 0.157 0.000 2.349 216 G HA2 0.390 4.350 3.960 0.000 0.000 0.294 216 G HA3 0.390 4.350 3.960 0.000 0.000 0.294 216 G C -2.014 172.995 174.900 0.183 0.000 1.380 216 G CA -0.882 44.203 45.100 -0.026 0.000 0.811 216 G HN 0.527 nan 8.290 nan 0.000 0.519 220 c N 0.702 119.329 118.600 0.045 0.000 3.181 220 c HA 0.769 5.339 4.570 0.000 0.000 0.216 220 c C 0.037 174.151 174.090 0.039 0.000 1.834 220 c CA -0.530 55.826 56.329 0.044 0.000 1.208 220 c CB -1.051 41.490 42.510 0.051 0.000 2.103 220 c HN 0.594 nan 8.230 nan 0.000 0.579 221 R N 0.303 120.796 120.500 -0.011 0.000 2.858 221 R HA 0.136 4.476 4.340 0.000 0.000 0.252 221 R C -2.141 174.121 176.300 -0.063 0.000 1.063 221 R CA -0.654 55.434 56.100 -0.020 0.000 0.955 221 R CB 0.847 31.142 30.300 -0.008 0.000 1.259 221 R HN 0.151 nan 8.270 nan 0.000 0.477 222 D N 1.216 121.591 120.400 -0.043 0.000 2.349 222 D HA 0.241 4.881 4.640 0.000 0.000 0.266 222 D C 1.302 177.552 176.300 -0.084 0.000 1.293 222 D CA 2.017 55.982 54.000 -0.058 0.000 0.926 222 D CB 1.023 41.811 40.800 -0.020 0.000 1.090 222 D HN 0.783 nan 8.370 nan 0.000 0.502 223 G N 2.722 111.416 108.800 -0.177 0.000 2.313 223 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 223 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 223 G C 0.441 175.167 174.900 -0.289 0.000 1.023 223 G CA -0.378 44.616 45.100 -0.177 0.000 0.626 223 G HN 0.401 nan 8.290 nan 0.000 0.503 224 K N 0.241 120.488 120.400 -0.256 0.000 2.090 224 K HA 0.743 5.063 4.320 0.000 0.000 0.250 224 K C -0.770 175.602 176.600 -0.380 0.000 1.004 224 K CA -0.354 55.844 56.287 -0.148 0.000 0.919 224 K CB 0.749 33.240 32.500 -0.016 0.000 1.045 224 K HN 0.356 nan 8.250 nan 0.000 0.471 225 Y N -1.614 118.715 120.300 0.049 0.000 2.524 225 Y HA 0.388 4.938 4.550 -0.000 0.000 0.347 225 Y C 0.641 176.467 175.900 -0.124 0.000 1.005 225 Y CA -1.044 57.014 58.100 -0.069 0.000 1.025 225 Y CB 2.236 40.575 38.460 -0.202 0.000 1.275 225 Y HN 0.697 nan 8.280 nan 0.000 0.460 226 G N 1.564 110.357 108.800 -0.012 0.000 2.395 226 G HA2 0.496 4.456 3.960 0.000 0.000 0.283 226 G HA3 0.496 4.456 3.960 0.000 0.000 0.283 226 G C -1.486 173.175 174.900 -0.399 0.000 1.178 226 G CA -0.169 44.824 45.100 -0.179 0.000 0.837 226 G HN 0.298 nan 8.290 nan 0.000 0.518 227 F N 0.607 120.086 119.950 -0.784 0.000 2.443 227 F HA 0.518 5.045 4.527 0.000 0.000 0.335 227 F C -0.413 174.954 175.800 -0.722 0.000 1.104 227 F CA -0.747 56.832 58.000 -0.701 0.000 1.013 227 F CB 1.850 40.288 39.000 -0.937 0.000 1.136 227 F HN 0.320 nan 8.300 nan 0.000 0.470 228 Y N 0.050 119.994 120.300 -0.593 0.000 2.468 228 Y HA 0.424 4.974 4.550 0.000 0.000 0.342 228 Y C 0.407 175.940 175.900 -0.613 0.000 1.021 228 Y CA -1.441 56.276 58.100 -0.639 0.000 1.079 228 Y CB 1.379 39.242 38.460 -0.994 0.000 1.226 228 Y HN 0.422 nan 8.280 nan 0.000 0.460 229 T N 2.776 117.267 114.554 -0.104 0.000 2.853 229 T HA -0.057 4.293 4.350 0.000 0.000 0.298 229 T C 0.020 174.748 174.700 0.046 0.000 0.978 229 T CA -0.089 62.018 62.100 0.011 0.000 1.152 229 T CB -0.261 68.657 68.868 0.082 0.000 0.914 229 T HN 0.469 nan 8.240 nan 0.000 0.539 230 H N 5.121 124.220 119.070 0.049 0.000 3.356 230 H HA 0.100 4.656 4.556 -0.000 0.000 0.260 230 H C 1.203 176.662 175.328 0.218 0.000 1.570 230 H CA -0.573 55.626 56.048 0.252 0.000 1.547 230 H CB -0.551 29.370 29.762 0.265 0.000 1.774 230 H HN 0.421 nan 8.280 nan 0.000 0.542 231 V N 5.262 125.410 119.914 0.390 0.000 2.222 231 V HA -0.371 3.749 4.120 0.000 0.000 0.252 231 V C 2.304 178.614 176.094 0.360 0.000 1.060 231 V CA 2.251 64.745 62.300 0.322 0.000 1.027 231 V CB -1.035 30.958 31.823 0.284 0.000 0.644 231 V HN 0.638 nan 8.190 nan 0.000 0.448 232 F N 1.288 121.421 119.950 0.305 0.000 2.176 232 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 232 F C 2.452 178.350 175.800 0.164 0.000 1.071 232 F CA 1.936 60.078 58.000 0.236 0.000 1.289 232 F CB -0.386 38.767 39.000 0.255 0.000 1.028 232 F HN 0.070 nan 8.300 nan 0.000 0.494 233 R N -0.744 119.715 120.500 -0.069 0.000 2.119 233 R HA -0.025 4.315 4.340 0.000 0.000 0.222 233 R C 1.857 178.071 176.300 -0.143 0.000 1.088 233 R CA 0.876 56.807 56.100 -0.283 0.000 0.984 233 R CB -0.274 29.857 30.300 -0.281 0.000 0.884 233 R HN 0.264 nan 8.270 nan 0.000 0.447 234 L N 1.076 122.297 121.223 -0.004 0.000 2.554 234 L HA 0.018 4.358 4.340 0.000 0.000 0.226 234 L C 2.088 179.061 176.870 0.172 0.000 1.137 234 L CA 0.968 55.862 54.840 0.090 0.000 0.863 234 L CB -0.715 41.410 42.059 0.111 0.000 0.985 234 L HN 0.167 nan 8.230 nan 0.000 0.451 235 K N 0.563 121.007 120.400 0.073 0.000 2.089 235 K HA -0.234 4.086 4.320 0.000 0.000 0.210 235 K C 1.962 178.588 176.600 0.044 0.000 1.048 235 K CA 1.347 57.676 56.287 0.069 0.000 0.926 235 K CB 0.296 32.843 32.500 0.078 0.000 0.714 235 K HN 0.120 nan 8.250 nan 0.000 0.448 236 K N 0.034 120.452 120.400 0.029 0.000 2.044 236 K HA -0.221 4.099 4.320 0.000 0.000 0.210 236 K C 1.786 178.446 176.600 0.099 0.000 1.049 236 K CA 1.760 58.072 56.287 0.043 0.000 0.927 236 K CB -0.816 31.708 32.500 0.039 0.000 0.713 236 K HN 0.452 nan 8.250 nan 0.000 0.443 237 W N 2.077 123.385 121.300 0.014 0.000 2.379 237 W HA -0.084 4.576 4.660 -0.000 0.000 0.307 237 W C 1.858 178.373 176.519 -0.007 0.000 1.200 237 W CA 1.115 58.487 57.345 0.045 0.000 1.297 237 W CB -0.430 29.141 29.460 0.185 0.000 1.140 237 W HN -0.051 nan 8.180 nan 0.000 0.507 238 I N 0.714 121.125 120.570 -0.265 0.000 2.113 238 I HA -0.438 3.732 4.170 0.000 0.000 0.242 238 I C 2.719 178.512 176.117 -0.539 0.000 1.064 238 I CA 2.215 63.165 61.300 -0.583 0.000 1.320 238 I CB -1.033 36.835 38.000 -0.220 0.000 1.028 238 I HN 0.184 nan 8.210 nan 0.000 0.406 239 Q N 1.357 120.979 119.800 -0.296 0.000 2.030 239 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 239 Q C 2.303 178.135 176.000 -0.280 0.000 0.986 239 Q CA 2.041 57.696 55.803 -0.246 0.000 0.843 239 Q CB -0.070 28.595 28.738 -0.121 0.000 0.904 239 Q HN 0.351 nan 8.270 nan 0.000 0.420 240 K N -0.108 120.147 120.400 -0.242 0.000 2.001 240 K HA -0.213 4.107 4.320 0.000 0.000 0.214 240 K C 2.062 178.495 176.600 -0.279 0.000 1.050 240 K CA 2.260 58.425 56.287 -0.203 0.000 0.934 240 K CB -0.371 32.073 32.500 -0.093 0.000 0.718 240 K HN 0.308 nan 8.250 nan 0.000 0.443 241 V N -0.615 119.036 119.914 -0.438 0.000 2.287 241 V HA -0.249 3.871 4.120 0.000 0.000 0.248 241 V C 2.266 178.146 176.094 -0.357 0.000 1.053 241 V CA 1.881 63.972 62.300 -0.349 0.000 1.027 241 V CB -0.784 30.596 31.823 -0.738 0.000 0.646 241 V HN 0.310 nan 8.190 nan 0.000 0.447 242 I N 0.842 121.029 120.570 -0.639 0.000 2.127 242 I HA -0.244 3.926 4.170 0.000 0.000 0.241 242 I C 2.550 178.531 176.117 -0.226 0.000 1.075 242 I CA 2.361 63.271 61.300 -0.650 0.000 1.334 242 I CB -0.702 36.846 38.000 -0.753 0.000 1.040 242 I HN 0.313 nan 8.210 nan 0.000 0.405 243 D N 0.455 120.728 120.400 -0.213 0.000 2.117 243 D HA -0.221 4.419 4.640 0.000 0.000 0.197 243 D C 2.238 178.455 176.300 -0.138 0.000 0.987 243 D CA 1.400 55.322 54.000 -0.131 0.000 0.829 243 D CB -0.250 40.475 40.800 -0.126 0.000 0.961 243 D HN 0.592 nan 8.370 nan 0.000 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0.000 29.755 29.700 0.092 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440