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 2wk1_1_A DATA FIRST_RESID 14 DATA SEQUENCE DSSLYLDLMI KVLAGTVYED PAHREXXXXX XXTYREEVRN EGRDWPANAH DATA SEQUENCE TMIGIKRLEN IRQCVEDVIG NNVPGDLVET GVWRGGACIL MRGILRAHDV DATA SEQUENCE RDRTVWVADS FQGIPDVGED GYAGDRKMAL HRRNSVLAVS EEEVRRNFRN DATA SEQUENCE YDLLDEQVRF LPGWFKDTLP TAPIDTLAVL RMDGDLYEST WDTLTNLYPK DATA SEQUENCE VSVGGYVIVD DYMMCPPCKD AVDEYRAKFD IADELITIDR DGVYWQRTR 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.317 176.300 0.028 0.000 2.045 14 D CA 0.000 54.008 54.000 0.014 0.000 0.868 14 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 15 S N 0.220 115.909 115.700 -0.018 0.000 2.387 15 S HA -0.146 4.326 4.470 0.003 0.000 0.230 15 S C 2.272 176.902 174.600 0.049 0.000 1.035 15 S CA 2.914 61.105 58.200 -0.014 0.000 1.014 15 S CB -0.396 62.682 63.200 -0.203 0.000 0.836 15 S HN 0.893 nan 8.310 nan 0.000 0.466 16 S N 1.163 116.877 115.700 0.022 0.000 2.387 16 S HA 0.155 4.627 4.470 0.003 0.000 0.226 16 S C 1.820 176.449 174.600 0.048 0.000 1.026 16 S CA 0.827 59.047 58.200 0.034 0.000 0.972 16 S CB -0.602 62.615 63.200 0.028 0.000 0.814 16 S HN 0.572 nan 8.310 nan 0.000 0.477 17 L N 0.123 121.382 121.223 0.060 0.000 2.046 17 L HA -0.096 4.246 4.340 0.003 0.000 0.208 17 L C 2.424 179.358 176.870 0.107 0.000 1.077 17 L CA 1.856 56.737 54.840 0.068 0.000 0.747 17 L CB -0.763 41.333 42.059 0.062 0.000 0.896 17 L HN 0.432 nan 8.230 nan 0.000 0.432 18 Y N 0.833 121.128 120.300 -0.009 0.000 2.097 18 Y HA -0.250 4.301 4.550 0.003 0.000 0.282 18 Y C 2.292 178.197 175.900 0.008 0.000 1.152 18 Y CA 1.576 59.676 58.100 -0.000 0.000 1.136 18 Y CB -0.346 38.105 38.460 -0.015 0.000 0.975 18 Y HN -0.015 nan 8.280 nan 0.000 0.498 19 L N -0.223 120.938 121.223 -0.103 0.000 2.093 19 L HA -0.179 4.163 4.340 0.003 0.000 0.208 19 L C 2.095 178.886 176.870 -0.132 0.000 1.085 19 L CA 1.283 55.991 54.840 -0.219 0.000 0.755 19 L CB -0.621 41.389 42.059 -0.081 0.000 0.904 19 L HN 0.170 nan 8.230 nan 0.000 0.435 20 D N 0.222 120.591 120.400 -0.052 0.000 2.104 20 D HA -0.204 4.438 4.640 0.003 0.000 0.194 20 D C 2.045 178.328 176.300 -0.029 0.000 0.994 20 D CA 1.203 55.186 54.000 -0.028 0.000 0.830 20 D CB -0.147 40.654 40.800 0.001 0.000 0.959 20 D HN 0.142 nan 8.370 nan 0.000 0.452 21 L N 0.171 121.378 121.223 -0.026 0.000 2.056 21 L HA -0.070 4.272 4.340 0.003 0.000 0.207 21 L C 2.066 178.924 176.870 -0.019 0.000 1.078 21 L CA 1.338 56.178 54.840 -0.001 0.000 0.749 21 L CB -0.398 41.682 42.059 0.036 0.000 0.901 21 L HN -0.069 nan 8.230 nan 0.000 0.433 22 M N -0.702 118.824 119.600 -0.123 0.000 2.108 22 M HA -0.231 4.251 4.480 0.003 0.000 0.261 22 M C 2.395 178.661 176.300 -0.056 0.000 1.066 22 M CA 1.855 57.081 55.300 -0.123 0.000 1.107 22 M CB -0.894 31.471 32.600 -0.391 0.000 1.356 22 M HN 0.321 nan 8.290 nan 0.000 0.406 23 I N 0.019 120.546 120.570 -0.071 0.000 2.208 23 I HA -0.342 3.830 4.170 0.003 0.000 0.245 23 I C 2.297 178.419 176.117 0.009 0.000 1.097 23 I CA 1.414 62.693 61.300 -0.035 0.000 1.363 23 I CB -0.346 37.630 38.000 -0.040 0.000 1.051 23 I HN 0.317 nan 8.210 nan 0.000 0.413 24 K N 0.133 120.543 120.400 0.017 0.000 2.097 24 K HA -0.106 4.216 4.320 0.003 0.000 0.205 24 K C 1.996 178.632 176.600 0.061 0.000 1.050 24 K CA 1.138 57.445 56.287 0.032 0.000 0.938 24 K CB -0.116 32.403 32.500 0.031 0.000 0.718 24 K HN 0.174 nan 8.250 nan 0.000 0.442 25 V N 1.627 121.611 119.914 0.116 0.000 2.323 25 V HA -0.193 3.929 4.120 0.003 0.000 0.244 25 V C 2.181 178.437 176.094 0.271 0.000 1.041 25 V CA 1.421 63.859 62.300 0.231 0.000 1.025 25 V CB -0.424 31.560 31.823 0.268 0.000 0.656 25 V HN 0.239 nan 8.190 nan 0.000 0.451 26 L N 0.382 121.735 121.223 0.217 0.000 2.079 26 L HA -0.153 4.189 4.340 0.003 0.000 0.210 26 L C 2.514 179.474 176.870 0.150 0.000 1.081 26 L CA 1.712 56.680 54.840 0.213 0.000 0.752 26 L CB -0.602 41.493 42.059 0.059 0.000 0.896 26 L HN 0.373 nan 8.230 nan 0.000 0.433 27 A N -0.889 121.983 122.820 0.086 0.000 2.169 27 A HA 0.254 4.576 4.320 0.003 0.000 0.212 27 A C 1.755 179.329 177.584 -0.017 0.000 1.153 27 A CA 0.744 52.820 52.037 0.064 0.000 0.756 27 A CB -0.347 18.688 19.000 0.057 0.000 0.813 27 A HN 0.520 nan 8.150 nan 0.000 0.471 28 G N -0.796 107.928 108.800 -0.127 0.000 2.143 28 G HA2 -0.338 3.624 3.960 0.003 0.000 0.248 28 G HA3 -0.338 3.624 3.960 0.003 0.000 0.248 28 G C 1.020 175.584 174.900 -0.559 0.000 0.991 28 G CA 1.456 46.204 45.100 -0.586 0.000 0.689 28 G HN 1.223 nan 8.290 nan 0.000 0.522 29 T N -3.068 111.357 114.554 -0.215 0.000 2.867 29 T HA 0.029 4.381 4.350 0.003 0.000 0.268 29 T C 2.235 176.807 174.700 -0.214 0.000 1.057 29 T CA 1.786 63.807 62.100 -0.131 0.000 1.136 29 T CB 0.010 68.915 68.868 0.063 0.000 0.874 29 T HN 0.855 nan 8.240 nan 0.000 0.466 30 V N 1.638 121.473 119.914 -0.132 0.000 2.626 30 V HA 0.000 4.122 4.120 0.003 0.000 0.252 30 V C 1.751 177.844 176.094 -0.002 0.000 1.067 30 V CA 1.239 63.528 62.300 -0.019 0.000 1.081 30 V CB -0.630 31.238 31.823 0.076 0.000 0.686 30 V HN 0.877 nan 8.190 nan 0.000 0.468 31 Y N -0.759 119.454 120.300 -0.145 0.000 2.612 31 Y HA 0.569 5.121 4.550 0.003 0.000 0.250 31 Y C 0.505 176.239 175.900 -0.277 0.000 1.175 31 Y CA -0.714 57.289 58.100 -0.163 0.000 1.205 31 Y CB -0.815 37.579 38.460 -0.110 0.000 1.201 31 Y HN 0.396 nan 8.280 nan 0.000 0.532 32 E N 0.888 120.668 120.200 -0.700 0.000 2.320 32 E HA -0.278 4.074 4.350 0.003 0.000 0.234 32 E C -0.844 175.292 176.600 -0.773 0.000 1.183 32 E CA 0.934 56.597 56.400 -1.228 0.000 0.713 32 E CB -1.311 27.960 29.700 -0.716 0.000 1.226 32 E HN 0.622 nan 8.360 nan 0.000 0.382 33 D N 1.349 121.334 120.400 -0.692 0.000 2.434 33 D HA 0.064 4.706 4.640 0.003 0.000 0.252 33 D C -1.898 174.408 176.300 0.009 0.000 1.185 33 D CA -1.303 52.532 54.000 -0.275 0.000 0.886 33 D CB 0.793 41.380 40.800 -0.354 0.000 1.148 33 D HN -0.028 nan 8.370 nan 0.000 0.483 34 P HA 0.163 nan 4.420 nan 0.000 0.273 34 P C -0.932 176.465 177.300 0.161 0.000 1.250 34 P CA -0.639 62.556 63.100 0.158 0.000 0.793 34 P CB 0.535 32.301 31.700 0.110 0.000 1.011 35 A N 1.028 123.943 122.820 0.157 0.000 2.425 35 A HA 0.069 4.391 4.320 0.003 0.000 0.242 35 A C 0.660 178.374 177.584 0.216 0.000 1.077 35 A CA -0.024 52.122 52.037 0.182 0.000 0.781 35 A CB -0.653 18.418 19.000 0.118 0.000 1.020 35 A HN 0.665 nan 8.150 nan 0.000 0.494 36 H N 1.519 120.720 119.070 0.219 0.000 2.972 36 H HA -0.021 4.537 4.556 0.003 0.000 0.343 36 H C 1.792 177.229 175.328 0.182 0.000 1.054 36 H CA 1.047 57.238 56.048 0.238 0.000 1.412 36 H CB 0.603 30.589 29.762 0.373 0.000 1.385 36 H HN 0.840 nan 8.280 nan 0.000 0.600 37 R N 3.085 123.712 120.500 0.212 0.000 2.139 37 R HA -0.113 4.229 4.340 0.003 0.000 0.243 37 R C 0.088 176.569 176.300 0.303 0.000 1.145 37 R CA 1.219 57.446 56.100 0.211 0.000 0.976 37 R CB 0.002 30.375 30.300 0.122 0.000 0.866 37 R HN 0.618 nan 8.270 nan 0.000 0.449 47 Y N 3.482 123.783 120.300 0.002 0.000 2.327 47 Y HA 0.717 5.269 4.550 0.003 0.000 0.336 47 Y C 0.035 175.929 175.900 -0.010 0.000 1.035 47 Y CA -0.534 57.562 58.100 -0.008 0.000 1.165 47 Y CB 0.580 39.029 38.460 -0.020 0.000 1.181 47 Y HN 0.450 nan 8.280 nan 0.000 0.494 48 R N 5.611 125.713 120.500 -0.663 0.000 2.435 48 R HA 0.128 4.470 4.340 0.003 0.000 0.308 48 R C 0.742 176.564 176.300 -0.797 0.000 0.975 48 R CA -0.585 55.163 56.100 -0.587 0.000 0.867 48 R CB 1.541 31.680 30.300 -0.269 0.000 1.171 48 R HN 0.882 nan 8.270 nan 0.000 0.470 49 E N 2.882 122.625 120.200 -0.760 0.000 2.118 49 E HA -0.241 4.111 4.350 0.003 0.000 0.195 49 E C 1.350 177.821 176.600 -0.214 0.000 0.992 49 E CA 1.674 57.809 56.400 -0.442 0.000 0.804 49 E CB 0.447 30.082 29.700 -0.108 0.000 0.741 49 E HN 0.593 nan 8.360 nan 0.000 0.458 50 E N 0.379 120.475 120.200 -0.173 0.000 2.110 50 E HA -0.151 4.201 4.350 0.003 0.000 0.193 50 E C 2.171 178.712 176.600 -0.098 0.000 0.988 50 E CA 1.150 57.489 56.400 -0.102 0.000 0.804 50 E CB -0.466 29.186 29.700 -0.080 0.000 0.745 50 E HN 0.242 nan 8.360 nan 0.000 0.458 51 V N 1.411 121.243 119.914 -0.136 0.000 2.358 51 V HA -0.181 3.941 4.120 0.003 0.000 0.246 51 V C 2.709 178.756 176.094 -0.079 0.000 1.047 51 V CA 1.958 64.195 62.300 -0.106 0.000 1.035 51 V CB -0.660 31.091 31.823 -0.121 0.000 0.658 51 V HN 0.172 nan 8.190 nan 0.000 0.452 52 R N 0.923 121.363 120.500 -0.101 0.000 2.115 52 R HA -0.085 4.257 4.340 0.003 0.000 0.230 52 R C 1.917 178.220 176.300 0.005 0.000 1.111 52 R CA 1.568 57.660 56.100 -0.015 0.000 0.976 52 R CB -0.852 29.479 30.300 0.052 0.000 0.870 52 R HN 0.549 nan 8.270 nan 0.000 0.445 53 N N 0.296 118.987 118.700 -0.016 0.000 2.205 53 N HA -0.126 4.616 4.740 0.003 0.000 0.186 53 N C 0.611 176.121 175.510 -0.000 0.000 1.015 53 N CA 1.563 54.612 53.050 -0.002 0.000 0.862 53 N CB 0.116 38.597 38.487 -0.010 0.000 0.986 53 N HN 0.393 nan 8.380 nan 0.000 0.429 54 E N -1.281 118.915 120.200 -0.008 0.000 2.501 54 E HA 0.217 4.569 4.350 0.003 0.000 0.201 54 E C 0.264 176.867 176.600 0.004 0.000 1.016 54 E CA -0.014 56.385 56.400 -0.002 0.000 0.920 54 E CB 0.533 30.228 29.700 -0.008 0.000 1.023 54 E HN 0.301 nan 8.360 nan 0.000 0.474 55 G N 2.514 111.320 108.800 0.009 0.000 2.272 55 G HA2 -0.285 3.677 3.960 0.003 0.000 0.280 55 G HA3 -0.285 3.677 3.960 0.003 0.000 0.280 55 G C 0.567 175.469 174.900 0.003 0.000 1.067 55 G CA -0.038 45.075 45.100 0.023 0.000 0.902 55 G HN 0.088 nan 8.290 nan 0.000 0.500 56 R N 0.163 120.649 120.500 -0.023 0.000 2.552 56 R HA 0.238 4.580 4.340 0.003 0.000 0.314 56 R C 0.395 176.633 176.300 -0.103 0.000 1.041 56 R CA 0.828 56.891 56.100 -0.062 0.000 1.076 56 R CB 0.272 30.535 30.300 -0.061 0.000 1.290 56 R HN 0.767 nan 8.270 nan 0.000 0.563 57 D N -2.355 118.002 120.400 -0.071 0.000 2.652 57 D HA 0.167 4.809 4.640 0.003 0.000 0.285 57 D C -0.809 175.513 176.300 0.036 0.000 1.173 57 D CA -0.656 53.287 54.000 -0.096 0.000 0.981 57 D CB 0.491 41.272 40.800 -0.031 0.000 1.440 57 D HN -0.241 nan 8.370 nan 0.000 0.485 58 W N 0.549 121.842 121.300 -0.013 0.000 2.291 58 W HA 0.417 5.079 4.660 0.003 0.000 0.312 58 W C -2.373 174.260 176.519 0.190 0.000 1.061 58 W CA -2.470 54.872 57.345 -0.005 0.000 1.296 58 W CB 0.518 29.939 29.460 -0.065 0.000 1.223 58 W HN 0.117 nan 8.180 nan 0.000 0.421 59 P HA 0.043 nan 4.420 nan 0.000 0.268 59 P C 0.761 178.327 177.300 0.444 0.000 1.205 59 P CA 0.481 63.810 63.100 0.382 0.000 0.771 59 P CB 0.940 32.823 31.700 0.306 0.000 0.858 60 A N 3.679 126.662 122.820 0.270 0.000 1.940 60 A HA -0.194 4.128 4.320 0.003 0.000 0.219 60 A C 1.461 179.100 177.584 0.092 0.000 1.176 60 A CA 1.794 53.903 52.037 0.119 0.000 0.631 60 A CB -0.590 18.423 19.000 0.021 0.000 0.814 60 A HN 0.604 nan 8.150 nan 0.000 0.446 61 N N -1.940 116.821 118.700 0.103 0.000 2.218 61 N HA 0.217 4.959 4.740 0.003 0.000 0.224 61 N C 0.591 176.065 175.510 -0.060 0.000 1.248 61 N CA 0.577 53.643 53.050 0.027 0.000 0.875 61 N CB 0.159 38.677 38.487 0.051 0.000 1.165 61 N HN 0.387 nan 8.380 nan 0.000 0.485 62 A N 0.675 123.504 122.820 0.015 0.000 2.386 62 A HA 0.162 4.484 4.320 0.003 0.000 0.246 62 A C 0.482 178.000 177.584 -0.111 0.000 1.089 62 A CA 0.230 52.219 52.037 -0.080 0.000 0.790 62 A CB -0.012 19.003 19.000 0.024 0.000 1.042 62 A HN 0.311 nan 8.150 nan 0.000 0.497 63 H N -1.043 118.108 119.070 0.136 0.000 2.551 63 H HA 0.214 4.772 4.556 0.003 0.000 0.266 63 H C 0.420 175.821 175.328 0.121 0.000 0.964 63 H CA 1.093 57.166 56.048 0.043 0.000 1.180 63 H CB 0.507 30.302 29.762 0.055 0.000 1.408 63 H HN 0.568 nan 8.280 nan 0.000 0.563 64 T N -0.040 114.719 114.554 0.343 0.000 2.900 64 T HA 0.286 4.638 4.350 0.003 0.000 0.303 64 T C 0.583 175.550 174.700 0.446 0.000 1.142 64 T CA -0.897 61.452 62.100 0.416 0.000 1.007 64 T CB 1.232 70.231 68.868 0.218 0.000 1.156 64 T HN 0.322 nan 8.240 nan 0.000 0.490 65 M N 4.011 123.824 119.600 0.355 0.000 2.428 65 M HA 0.340 4.822 4.480 0.003 0.000 0.239 65 M C 1.439 177.807 176.300 0.113 0.000 1.121 65 M CA 0.435 55.832 55.300 0.161 0.000 1.019 65 M CB -0.409 32.130 32.600 -0.102 0.000 1.485 65 M HN 0.627 nan 8.290 nan 0.000 0.484 66 I N -1.101 119.536 120.570 0.111 0.000 2.928 66 I HA 0.457 4.629 4.170 0.003 0.000 0.266 66 I C 0.883 177.033 176.117 0.054 0.000 1.234 66 I CA 0.442 61.784 61.300 0.070 0.000 1.483 66 I CB -0.753 37.282 38.000 0.059 0.000 1.097 66 I HN 0.434 nan 8.210 nan 0.000 0.455 67 G N 1.471 110.310 108.800 0.065 0.000 2.756 67 G HA2 -0.191 3.771 3.960 0.003 0.000 0.678 67 G HA3 -0.191 3.771 3.960 0.003 0.000 0.678 67 G C 0.110 175.028 174.900 0.030 0.000 1.349 67 G CA -0.236 44.892 45.100 0.047 0.000 0.847 67 G HN 0.102 nan 8.290 nan 0.000 0.548 68 I N 0.474 121.058 120.570 0.023 0.000 2.202 68 I HA -0.099 4.073 4.170 0.003 0.000 0.242 68 I C 2.760 178.875 176.117 -0.003 0.000 1.091 68 I CA 2.191 63.498 61.300 0.011 0.000 1.368 68 I CB -1.056 36.952 38.000 0.015 0.000 1.058 68 I HN 0.682 nan 8.210 nan 0.000 0.410 69 K N 0.417 120.816 120.400 -0.002 0.000 2.057 69 K HA -0.139 4.183 4.320 0.003 0.000 0.207 69 K C 2.265 178.849 176.600 -0.027 0.000 1.049 69 K CA 1.196 57.477 56.287 -0.011 0.000 0.931 69 K CB -0.135 32.365 32.500 0.001 0.000 0.714 69 K HN 0.237 nan 8.250 nan 0.000 0.440 70 R N 0.661 121.152 120.500 -0.016 0.000 2.115 70 R HA -0.006 4.336 4.340 0.003 0.000 0.226 70 R C 2.282 178.552 176.300 -0.050 0.000 1.100 70 R CA 0.759 56.841 56.100 -0.030 0.000 0.980 70 R CB -0.167 30.132 30.300 -0.002 0.000 0.875 70 R HN 0.133 nan 8.270 nan 0.000 0.445 71 L N 0.445 121.648 121.223 -0.034 0.000 2.056 71 L HA -0.175 4.167 4.340 0.003 0.000 0.207 71 L C 2.072 178.899 176.870 -0.071 0.000 1.078 71 L CA 1.457 56.269 54.840 -0.047 0.000 0.749 71 L CB -0.309 41.733 42.059 -0.029 0.000 0.901 71 L HN 0.207 nan 8.230 nan 0.000 0.433 72 E N -0.159 120.003 120.200 -0.064 0.000 2.110 72 E HA -0.247 4.105 4.350 0.003 0.000 0.193 72 E C 1.925 178.449 176.600 -0.125 0.000 0.988 72 E CA 1.118 57.472 56.400 -0.076 0.000 0.804 72 E CB -0.238 29.430 29.700 -0.053 0.000 0.745 72 E HN 0.456 nan 8.360 nan 0.000 0.458 73 N N 1.272 119.878 118.700 -0.157 0.000 2.120 73 N HA -0.182 4.560 4.740 0.003 0.000 0.188 73 N C 1.924 177.251 175.510 -0.305 0.000 1.024 73 N CA 1.023 53.907 53.050 -0.277 0.000 0.852 73 N CB -0.033 38.275 38.487 -0.299 0.000 1.003 73 N HN 0.147 nan 8.380 nan 0.000 0.424 74 I N 1.079 121.524 120.570 -0.208 0.000 2.163 74 I HA -0.269 3.903 4.170 0.003 0.000 0.243 74 I C 2.885 178.900 176.117 -0.169 0.000 1.085 74 I CA 1.001 62.193 61.300 -0.181 0.000 1.347 74 I CB -0.364 37.567 38.000 -0.115 0.000 1.044 74 I HN 0.218 nan 8.210 nan 0.000 0.408 75 R N 0.596 121.016 120.500 -0.133 0.000 2.083 75 R HA -0.215 4.127 4.340 0.003 0.000 0.237 75 R C 2.403 178.629 176.300 -0.123 0.000 1.137 75 R CA 1.551 57.592 56.100 -0.098 0.000 0.951 75 R CB -0.090 30.170 30.300 -0.067 0.000 0.851 75 R HN 0.362 nan 8.270 nan 0.000 0.434 76 Q N 0.049 119.748 119.800 -0.169 0.000 2.084 76 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 76 Q C 2.377 178.212 176.000 -0.276 0.000 0.978 76 Q CA 1.622 57.312 55.803 -0.188 0.000 0.844 76 Q CB -0.571 28.047 28.738 -0.200 0.000 0.898 76 Q HN 0.474 nan 8.270 nan 0.000 0.426 77 C N -0.141 118.901 119.300 -0.430 0.000 2.453 77 C HA -0.062 4.400 4.460 0.003 0.000 0.277 77 C C 2.915 177.748 174.990 -0.262 0.000 1.262 77 C CA 0.452 59.091 59.018 -0.632 0.000 1.718 77 C CB -0.940 26.333 27.740 -0.779 0.000 2.031 77 C HN 0.258 nan 8.230 nan 0.000 0.480 78 V N 0.883 120.694 119.914 -0.171 0.000 2.358 78 V HA -0.201 3.921 4.120 0.003 0.000 0.246 78 V C 2.347 178.388 176.094 -0.088 0.000 1.047 78 V CA 1.905 64.155 62.300 -0.083 0.000 1.035 78 V CB -0.779 31.008 31.823 -0.061 0.000 0.658 78 V HN 0.597 nan 8.190 nan 0.000 0.452 79 E N -0.072 120.063 120.200 -0.109 0.000 2.153 79 E HA -0.278 4.074 4.350 0.003 0.000 0.194 79 E C 1.934 178.471 176.600 -0.104 0.000 0.988 79 E CA 1.548 57.858 56.400 -0.150 0.000 0.811 79 E CB -0.166 29.473 29.700 -0.102 0.000 0.746 79 E HN 0.661 nan 8.360 nan 0.000 0.466 80 D N 0.124 120.494 120.400 -0.051 0.000 2.117 80 D HA -0.141 4.501 4.640 0.003 0.000 0.198 80 D C 2.116 178.458 176.300 0.071 0.000 0.982 80 D CA 1.399 55.419 54.000 0.034 0.000 0.828 80 D CB 0.203 41.072 40.800 0.114 0.000 0.967 80 D HN 0.117 nan 8.370 nan 0.000 0.464 81 V N -0.845 119.125 119.914 0.092 0.000 2.427 81 V HA -0.140 3.982 4.120 0.003 0.000 0.248 81 V C 2.294 178.389 176.094 0.002 0.000 1.051 81 V CA 1.221 63.564 62.300 0.072 0.000 1.048 81 V CB -0.794 31.084 31.823 0.091 0.000 0.666 81 V HN 0.221 nan 8.190 nan 0.000 0.456 82 I N 1.833 122.376 120.570 -0.045 0.000 2.202 82 I HA -0.042 4.130 4.170 0.003 0.000 0.242 82 I C 2.808 178.881 176.117 -0.072 0.000 1.091 82 I CA 1.755 63.005 61.300 -0.082 0.000 1.368 82 I CB -1.032 36.856 38.000 -0.187 0.000 1.058 82 I HN 0.439 nan 8.210 nan 0.000 0.410 83 G N 0.497 109.251 108.800 -0.077 0.000 2.443 83 G HA2 -0.185 3.777 3.960 0.003 0.000 0.219 83 G HA3 -0.185 3.777 3.960 0.003 0.000 0.219 83 G C 1.317 176.209 174.900 -0.014 0.000 1.131 83 G CA 0.531 45.604 45.100 -0.045 0.000 0.775 83 G HN 0.317 nan 8.290 nan 0.000 0.547 84 N N 0.950 119.648 118.700 -0.003 0.000 2.270 84 N HA 0.005 4.747 4.740 0.003 0.000 0.198 84 N C 0.133 175.641 175.510 -0.003 0.000 1.117 84 N CA -0.080 52.973 53.050 0.004 0.000 0.845 84 N CB 0.108 38.606 38.487 0.017 0.000 0.980 84 N HN 0.143 nan 8.380 nan 0.000 0.486 85 N N 0.555 119.250 118.700 -0.008 0.000 2.727 85 N HA -0.148 4.594 4.740 0.003 0.000 0.249 85 N C -0.691 174.812 175.510 -0.011 0.000 1.048 85 N CA 0.365 53.409 53.050 -0.010 0.000 0.714 85 N CB -1.481 37.002 38.487 -0.008 0.000 0.959 85 N HN 0.002 nan 8.380 nan 0.000 0.544 86 V N 1.688 121.596 119.914 -0.010 0.000 2.470 86 V HA 0.160 4.282 4.120 0.003 0.000 0.276 86 V C -1.387 174.695 176.094 -0.020 0.000 1.040 86 V CA -0.810 61.477 62.300 -0.021 0.000 1.008 86 V CB 0.859 32.667 31.823 -0.024 0.000 0.990 86 V HN 0.098 nan 8.190 nan 0.000 0.477 87 P HA 0.519 nan 4.420 nan 0.000 0.272 87 P C 0.148 177.434 177.300 -0.023 0.000 1.223 87 P CA 0.428 63.516 63.100 -0.021 0.000 0.784 87 P CB 1.074 32.759 31.700 -0.025 0.000 0.923 88 G N 1.012 109.808 108.800 -0.008 0.000 2.326 88 G HA2 0.057 4.019 3.960 0.003 0.000 0.413 88 G HA3 0.057 4.019 3.960 0.003 0.000 0.413 88 G C -1.577 173.341 174.900 0.031 0.000 1.444 88 G CA -0.803 44.296 45.100 -0.001 0.000 1.002 88 G HN 0.410 nan 8.290 nan 0.000 0.649 89 D N -0.715 119.726 120.400 0.068 0.000 2.433 89 D HA 0.657 5.299 4.640 0.003 0.000 0.255 89 D C 0.592 176.955 176.300 0.105 0.000 1.226 89 D CA 0.023 54.106 54.000 0.139 0.000 1.015 89 D CB 0.927 41.935 40.800 0.347 0.000 1.091 89 D HN 0.412 nan 8.370 nan 0.000 0.527 90 L N 0.332 121.637 121.223 0.137 0.000 2.346 90 L HA 0.628 4.970 4.340 0.003 0.000 0.274 90 L C -0.425 176.531 176.870 0.143 0.000 1.007 90 L CA -0.965 53.926 54.840 0.085 0.000 0.818 90 L CB 2.038 44.123 42.059 0.043 0.000 1.284 90 L HN -0.016 nan 8.230 nan 0.000 0.424 91 V N 2.216 122.171 119.914 0.068 0.000 2.888 91 V HA 0.453 4.575 4.120 0.003 0.000 0.309 91 V C -1.328 174.769 176.094 0.005 0.000 1.114 91 V CA -0.245 62.096 62.300 0.068 0.000 0.940 91 V CB 2.545 34.371 31.823 0.005 0.000 1.021 91 V HN 0.897 nan 8.190 nan 0.000 0.426 92 E N 2.707 122.918 120.200 0.019 0.000 2.176 92 E HA 0.558 4.910 4.350 0.003 0.000 0.267 92 E C -0.805 175.782 176.600 -0.022 0.000 0.893 92 E CA -0.558 55.841 56.400 -0.002 0.000 0.761 92 E CB 1.768 31.490 29.700 0.037 0.000 1.133 92 E HN 0.847 nan 8.360 nan 0.000 0.409 93 T N 1.255 115.749 114.554 -0.100 0.000 2.910 93 T HA 0.624 4.976 4.350 0.003 0.000 0.323 93 T C 0.321 175.083 174.700 0.104 0.000 1.091 93 T CA -0.103 61.872 62.100 -0.207 0.000 0.960 93 T CB 0.655 69.092 68.868 -0.718 0.000 1.024 93 T HN 0.691 nan 8.240 nan 0.000 0.509 94 G N 1.509 110.478 108.800 0.282 0.000 3.224 94 G HA2 0.055 4.017 3.960 0.003 0.000 0.684 94 G HA3 0.055 4.017 3.960 0.003 0.000 0.684 94 G C 0.073 175.067 174.900 0.156 0.000 1.180 94 G CA -0.194 45.057 45.100 0.252 0.000 1.099 94 G HN 1.723 nan 8.290 nan 0.000 0.476 95 V N 0.094 120.090 119.914 0.136 0.000 3.612 95 V HA 0.523 4.645 4.120 0.003 0.000 0.268 95 V C 1.674 177.945 176.094 0.295 0.000 1.365 95 V CA 1.055 63.464 62.300 0.181 0.000 1.044 95 V CB -0.850 31.078 31.823 0.174 0.000 0.820 95 V HN 2.293 nan 8.190 nan 0.000 0.444 96 W N 2.268 123.582 121.300 0.024 0.000 2.338 96 W HA -0.406 4.256 4.660 0.003 0.000 0.294 96 W C 1.963 178.545 176.519 0.105 0.000 1.426 96 W CA 2.727 60.090 57.345 0.029 0.000 1.387 96 W CB -1.146 28.312 29.460 -0.003 0.000 0.897 96 W HN 0.245 nan 8.180 nan 0.000 0.509 97 R N 1.371 121.730 120.500 -0.235 0.000 2.307 97 R HA 0.317 4.659 4.340 0.003 0.000 0.199 97 R C 1.683 177.995 176.300 0.019 0.000 1.000 97 R CA 1.139 57.075 56.100 -0.274 0.000 1.023 97 R CB -0.625 29.340 30.300 -0.558 0.000 0.908 97 R HN 0.918 nan 8.270 nan 0.000 0.473 98 G N -0.791 108.082 108.800 0.122 0.000 2.179 98 G HA2 -0.240 3.722 3.960 0.003 0.000 0.220 98 G HA3 -0.240 3.722 3.960 0.003 0.000 0.220 98 G C 0.876 175.740 174.900 -0.060 0.000 0.990 98 G CA -0.024 45.144 45.100 0.113 0.000 0.646 98 G HN 0.457 nan 8.290 nan 0.000 0.517 99 G N 0.812 109.613 108.800 0.001 0.000 2.422 99 G HA2 0.191 4.153 3.960 0.003 0.000 0.218 99 G HA3 0.191 4.153 3.960 0.003 0.000 0.218 99 G C 1.970 176.805 174.900 -0.108 0.000 1.146 99 G CA 2.575 47.630 45.100 -0.076 0.000 0.769 99 G HN 1.577 nan 8.290 nan 0.000 0.547 100 A N -0.093 122.721 122.820 -0.010 0.000 1.933 100 A HA -0.055 4.267 4.320 0.003 0.000 0.218 100 A C 2.548 180.102 177.584 -0.049 0.000 1.175 100 A CA 1.753 53.777 52.037 -0.022 0.000 0.628 100 A CB -0.872 18.143 19.000 0.026 0.000 0.814 100 A HN 0.426 nan 8.150 nan 0.000 0.444 101 C N -0.794 118.494 119.300 -0.020 0.000 2.450 101 C HA 0.035 4.497 4.460 0.003 0.000 0.279 101 C C 2.519 177.468 174.990 -0.067 0.000 1.335 101 C CA 0.629 59.673 59.018 0.043 0.000 1.749 101 C CB -1.302 26.571 27.740 0.222 0.000 1.963 101 C HN 0.623 nan 8.230 nan 0.000 0.501 102 I N 0.568 120.862 120.570 -0.459 0.000 2.226 102 I HA -0.210 3.962 4.170 0.003 0.000 0.245 102 I C 2.512 178.400 176.117 -0.381 0.000 1.100 102 I CA 1.226 62.089 61.300 -0.728 0.000 1.374 102 I CB -0.490 36.856 38.000 -1.090 0.000 1.057 102 I HN 0.259 nan 8.210 nan 0.000 0.413 103 L N 0.568 121.613 121.223 -0.298 0.000 2.012 103 L HA -0.242 4.100 4.340 0.003 0.000 0.210 103 L C 2.489 179.295 176.870 -0.107 0.000 1.073 103 L CA 1.940 56.660 54.840 -0.201 0.000 0.748 103 L CB -0.466 41.501 42.059 -0.154 0.000 0.891 103 L HN 0.157 nan 8.230 nan 0.000 0.431 104 M N -1.229 118.330 119.600 -0.067 0.000 2.082 104 M HA -0.257 4.225 4.480 0.003 0.000 0.258 104 M C 2.415 178.723 176.300 0.012 0.000 1.069 104 M CA 2.022 57.310 55.300 -0.019 0.000 1.102 104 M CB -0.434 32.164 32.600 -0.002 0.000 1.336 104 M HN 0.186 nan 8.290 nan 0.000 0.404 105 R N 0.699 121.220 120.500 0.036 0.000 2.092 105 R HA -0.054 4.288 4.340 0.003 0.000 0.231 105 R C 2.102 178.448 176.300 0.078 0.000 1.119 105 R CA 1.900 58.046 56.100 0.076 0.000 0.970 105 R CB -1.178 29.233 30.300 0.184 0.000 0.864 105 R HN 0.399 nan 8.270 nan 0.000 0.440 106 G N 0.319 109.145 108.800 0.043 0.000 2.422 106 G HA2 -0.196 3.766 3.960 0.003 0.000 0.218 106 G HA3 -0.196 3.766 3.960 0.003 0.000 0.218 106 G C 1.487 176.486 174.900 0.164 0.000 1.146 106 G CA 1.001 46.172 45.100 0.118 0.000 0.769 106 G HN 0.358 nan 8.290 nan 0.000 0.547 107 I N 0.388 121.011 120.570 0.088 0.000 2.252 107 I HA -0.118 4.054 4.170 0.003 0.000 0.245 107 I C 2.678 178.922 176.117 0.213 0.000 1.102 107 I CA 0.594 61.985 61.300 0.153 0.000 1.385 107 I CB -0.210 37.847 38.000 0.097 0.000 1.064 107 I HN 0.119 nan 8.210 nan 0.000 0.414 108 L N 0.202 121.504 121.223 0.132 0.000 2.012 108 L HA -0.239 4.103 4.340 0.003 0.000 0.210 108 L C 2.775 179.717 176.870 0.119 0.000 1.073 108 L CA 1.391 56.300 54.840 0.115 0.000 0.748 108 L CB -0.608 41.487 42.059 0.061 0.000 0.891 108 L HN 0.205 nan 8.230 nan 0.000 0.431 109 R N 0.557 121.124 120.500 0.111 0.000 2.081 109 R HA -0.140 4.202 4.340 0.003 0.000 0.235 109 R C 2.275 178.597 176.300 0.036 0.000 1.131 109 R CA 1.549 57.693 56.100 0.073 0.000 0.960 109 R CB -0.458 29.896 30.300 0.089 0.000 0.856 109 R HN 0.323 nan 8.270 nan 0.000 0.436 110 A N -0.397 122.474 122.820 0.085 0.000 1.972 110 A HA -0.147 4.175 4.320 0.003 0.000 0.219 110 A C 1.292 178.745 177.584 -0.217 0.000 1.169 110 A CA 1.511 53.518 52.037 -0.051 0.000 0.635 110 A CB -0.542 18.466 19.000 0.012 0.000 0.810 110 A HN 0.505 nan 8.150 nan 0.000 0.446 111 H N -1.650 117.445 119.070 0.043 0.000 2.520 111 H HA 0.097 4.655 4.556 0.004 0.000 0.284 111 H C -0.149 175.186 175.328 0.012 0.000 1.037 111 H CA 0.434 56.496 56.048 0.024 0.000 1.168 111 H CB 0.204 29.981 29.762 0.025 0.000 1.497 111 H HN 0.492 nan 8.280 nan 0.000 0.547 112 D N 1.025 121.469 120.400 0.073 0.000 2.686 112 D HA -0.171 4.471 4.640 0.003 0.000 0.235 112 D C -0.688 175.642 176.300 0.050 0.000 1.160 112 D CA 0.196 54.221 54.000 0.041 0.000 0.645 112 D CB -1.340 39.470 40.800 0.018 0.000 1.039 112 D HN 0.042 nan 8.370 nan 0.000 0.423 113 V N 1.370 121.324 119.914 0.066 0.000 2.385 113 V HA 0.290 4.412 4.120 0.003 0.000 0.269 113 V C 1.659 177.767 176.094 0.023 0.000 1.043 113 V CA -0.009 62.318 62.300 0.045 0.000 0.906 113 V CB 1.561 33.414 31.823 0.050 0.000 0.995 113 V HN 0.199 nan 8.190 nan 0.000 0.467 114 R N 2.112 122.619 120.500 0.012 0.000 2.437 114 R HA 0.126 4.468 4.340 0.003 0.000 0.257 114 R C 0.319 176.615 176.300 -0.007 0.000 0.927 114 R CA 0.213 56.313 56.100 -0.000 0.000 1.078 114 R CB 0.430 30.729 30.300 -0.002 0.000 1.161 114 R HN 0.859 nan 8.270 nan 0.000 0.529 115 D N 0.015 120.414 120.400 -0.002 0.000 2.538 115 D HA 0.069 4.711 4.640 0.003 0.000 0.231 115 D C -0.059 176.243 176.300 0.002 0.000 1.229 115 D CA -0.252 53.747 54.000 -0.002 0.000 0.828 115 D CB 0.306 41.107 40.800 0.003 0.000 1.035 115 D HN -0.080 nan 8.370 nan 0.000 0.495 116 R N -0.675 119.822 120.500 -0.004 0.000 2.750 116 R HA 0.646 4.988 4.340 0.003 0.000 0.281 116 R C -0.780 175.497 176.300 -0.039 0.000 0.972 116 R CA -0.659 55.442 56.100 0.001 0.000 0.912 116 R CB 2.088 32.394 30.300 0.011 0.000 1.187 116 R HN -0.139 nan 8.270 nan 0.000 0.464 117 T N 1.286 115.807 114.554 -0.055 0.000 2.855 117 T HA 0.329 4.681 4.350 0.003 0.000 0.281 117 T C -0.400 174.180 174.700 -0.200 0.000 1.007 117 T CA -0.609 61.360 62.100 -0.219 0.000 1.009 117 T CB 1.813 70.425 68.868 -0.426 0.000 0.983 117 T HN 0.132 nan 8.240 nan 0.000 0.455 118 V N 3.090 122.841 119.914 -0.272 0.000 2.364 118 V HA 0.323 4.445 4.120 0.003 0.000 0.272 118 V C -0.852 175.030 176.094 -0.352 0.000 1.036 118 V CA -0.879 61.313 62.300 -0.180 0.000 0.880 118 V CB 0.372 32.142 31.823 -0.088 0.000 0.991 118 V HN 0.803 nan 8.190 nan 0.000 0.460 119 W N 3.638 124.861 121.300 -0.129 0.000 2.361 119 W HA 0.598 5.260 4.660 0.003 0.000 0.309 119 W C -0.314 176.119 176.519 -0.144 0.000 1.122 119 W CA -0.662 56.593 57.345 -0.149 0.000 1.208 119 W CB 1.454 30.855 29.460 -0.098 0.000 1.246 119 W HN 0.282 nan 8.180 nan 0.000 0.490 120 V N 4.318 124.222 119.914 -0.015 0.000 2.275 120 V HA 0.581 4.703 4.120 0.003 0.000 0.272 120 V C 0.143 176.350 176.094 0.188 0.000 1.028 120 V CA -1.005 61.292 62.300 -0.004 0.000 0.810 120 V CB 0.221 31.852 31.823 -0.319 0.000 1.043 120 V HN 0.602 nan 8.190 nan 0.000 0.453 121 A N 3.842 126.758 122.820 0.160 0.000 2.258 121 A HA 0.787 5.109 4.320 0.003 0.000 0.316 121 A C -0.457 177.228 177.584 0.168 0.000 1.279 121 A CA -0.288 51.865 52.037 0.194 0.000 0.876 121 A CB 0.715 19.787 19.000 0.119 0.000 1.170 121 A HN 0.738 nan 8.150 nan 0.000 0.520 122 D N 1.022 121.367 120.400 -0.092 0.000 2.648 122 D HA 0.151 4.793 4.640 0.003 0.000 0.244 122 D C 1.036 176.965 176.300 -0.618 0.000 1.244 122 D CA 0.406 54.122 54.000 -0.473 0.000 0.772 122 D CB 1.938 42.104 40.800 -1.057 0.000 1.379 122 D HN 0.441 nan 8.370 nan 0.000 0.428 123 S N 1.115 116.443 115.700 -0.622 0.000 2.423 123 S HA -0.112 4.360 4.470 0.003 0.000 0.231 123 S C 1.215 175.589 174.600 -0.377 0.000 1.014 123 S CA 0.691 58.462 58.200 -0.715 0.000 0.965 123 S CB -0.461 62.052 63.200 -1.144 0.000 0.785 123 S HN 0.597 nan 8.310 nan 0.000 0.495 124 F N 0.913 120.764 119.950 -0.166 0.000 3.069 124 F HA -0.200 4.329 4.527 0.003 0.000 0.285 124 F C 1.014 176.755 175.800 -0.099 0.000 0.827 124 F CA 1.124 59.074 58.000 -0.083 0.000 1.108 124 F CB -2.439 36.525 39.000 -0.061 0.000 1.252 124 F HN 0.399 nan 8.300 nan 0.000 0.483 125 Q N -0.714 119.047 119.800 -0.065 0.000 2.064 125 Q HA 0.463 4.805 4.340 0.003 0.000 0.213 125 Q C 1.118 177.166 176.000 0.079 0.000 0.779 125 Q CA 0.161 55.960 55.803 -0.006 0.000 1.032 125 Q CB 1.434 30.127 28.738 -0.075 0.000 1.203 125 Q HN 0.583 nan 8.270 nan 0.000 0.457 126 G N 1.713 110.547 108.800 0.057 0.000 2.725 126 G HA2 -0.253 3.709 3.960 0.003 0.000 0.220 126 G HA3 -0.253 3.709 3.960 0.003 0.000 0.220 126 G C -0.360 174.661 174.900 0.201 0.000 1.357 126 G CA -0.813 44.355 45.100 0.114 0.000 0.866 126 G HN 0.189 nan 8.290 nan 0.000 0.548 127 I N 3.295 123.975 120.570 0.183 0.000 2.588 127 I HA 0.226 4.398 4.170 0.003 0.000 0.283 127 I C -1.193 175.056 176.117 0.220 0.000 1.119 127 I CA -1.365 60.053 61.300 0.196 0.000 1.419 127 I CB 1.037 39.119 38.000 0.138 0.000 1.394 127 I HN 0.366 nan 8.210 nan 0.000 0.562 128 P HA -0.006 nan 4.420 nan 0.000 0.271 128 P C -0.903 176.288 177.300 -0.182 0.000 1.218 128 P CA -0.243 62.658 63.100 -0.333 0.000 0.780 128 P CB 0.672 31.962 31.700 -0.682 0.000 0.901 129 D N 1.988 122.200 120.400 -0.313 0.000 2.352 129 D HA 0.026 4.668 4.640 0.003 0.000 0.245 129 D C 1.318 177.416 176.300 -0.337 0.000 1.224 129 D CA -0.353 53.344 54.000 -0.505 0.000 0.879 129 D CB 0.474 40.893 40.800 -0.635 0.000 1.057 129 D HN 0.082 nan 8.370 nan 0.000 0.491 130 V N 2.535 122.331 119.914 -0.196 0.000 2.970 130 V HA 0.218 4.340 4.120 0.003 0.000 0.260 130 V C 1.303 177.334 176.094 -0.106 0.000 1.100 130 V CA 0.871 63.104 62.300 -0.113 0.000 1.122 130 V CB -1.397 30.425 31.823 -0.003 0.000 0.721 130 V HN 0.763 nan 8.190 nan 0.000 0.483 131 G N 1.595 110.317 108.800 -0.129 0.000 2.750 131 G HA2 -0.310 3.652 3.960 0.003 0.000 0.228 131 G HA3 -0.310 3.652 3.960 0.003 0.000 0.228 131 G C 0.471 175.339 174.900 -0.054 0.000 1.367 131 G CA 0.437 45.477 45.100 -0.099 0.000 0.871 131 G HN 0.904 nan 8.290 nan 0.000 0.560 132 E N -0.933 119.239 120.200 -0.045 0.000 2.268 132 E HA -0.071 4.281 4.350 0.003 0.000 0.195 132 E C 0.938 177.518 176.600 -0.033 0.000 0.995 132 E CA 1.512 57.892 56.400 -0.034 0.000 0.836 132 E CB -0.028 29.654 29.700 -0.030 0.000 0.763 132 E HN 0.441 nan 8.360 nan 0.000 0.491 133 D N 1.400 121.781 120.400 -0.031 0.000 2.328 133 D HA 0.102 4.744 4.640 0.003 0.000 0.221 133 D C 0.735 177.030 176.300 -0.008 0.000 1.072 133 D CA 0.447 54.434 54.000 -0.022 0.000 0.850 133 D CB 0.223 41.012 40.800 -0.018 0.000 0.922 133 D HN 0.235 nan 8.370 nan 0.000 0.516 134 G N 0.225 109.022 108.800 -0.005 0.000 2.636 134 G HA2 0.012 3.974 3.960 0.003 0.000 0.246 134 G HA3 0.012 3.974 3.960 0.003 0.000 0.246 134 G C -0.428 174.501 174.900 0.049 0.000 1.216 134 G CA -0.409 44.713 45.100 0.037 0.000 0.854 134 G HN 0.083 nan 8.290 nan 0.000 0.572 135 Y N 1.079 121.348 120.300 -0.053 0.000 2.810 135 Y HA 0.164 4.717 4.550 0.004 0.000 0.332 135 Y C 1.592 177.423 175.900 -0.115 0.000 1.243 135 Y CA 0.440 58.451 58.100 -0.149 0.000 1.537 135 Y CB 0.751 39.068 38.460 -0.238 0.000 1.265 135 Y HN 0.593 nan 8.280 nan 0.000 0.572 136 A N 5.026 127.484 122.820 -0.603 0.000 1.917 136 A HA -0.203 4.119 4.320 0.003 0.000 0.219 136 A C 2.300 179.689 177.584 -0.325 0.000 1.182 136 A CA 2.036 53.821 52.037 -0.419 0.000 0.633 136 A CB -1.544 17.192 19.000 -0.440 0.000 0.819 136 A HN 1.078 nan 8.150 nan 0.000 0.448 137 G N -0.680 107.829 108.800 -0.485 0.000 2.432 137 G HA2 -0.196 3.766 3.960 0.003 0.000 0.219 137 G HA3 -0.196 3.766 3.960 0.003 0.000 0.219 137 G C 1.124 176.082 174.900 0.098 0.000 1.135 137 G CA 1.205 46.254 45.100 -0.085 0.000 0.767 137 G HN 0.473 nan 8.290 nan 0.000 0.550 138 D N 0.348 120.869 120.400 0.202 0.000 2.123 138 D HA -0.008 4.634 4.640 0.003 0.000 0.200 138 D C 2.702 179.070 176.300 0.112 0.000 0.976 138 D CA 0.423 54.539 54.000 0.192 0.000 0.831 138 D CB -0.185 40.760 40.800 0.243 0.000 0.974 138 D HN 0.227 nan 8.370 nan 0.000 0.469 139 R N 0.705 121.240 120.500 0.059 0.000 2.081 139 R HA -0.086 4.256 4.340 0.003 0.000 0.235 139 R C 2.225 178.548 176.300 0.039 0.000 1.131 139 R CA 0.944 57.069 56.100 0.043 0.000 0.960 139 R CB -0.140 30.157 30.300 -0.005 0.000 0.856 139 R HN 0.126 nan 8.270 nan 0.000 0.436 140 K N 0.626 121.031 120.400 0.008 0.000 2.147 140 K HA -0.097 4.225 4.320 0.003 0.000 0.205 140 K C 2.060 178.670 176.600 0.016 0.000 1.049 140 K CA 1.258 57.545 56.287 0.000 0.000 0.936 140 K CB 0.083 32.569 32.500 -0.023 0.000 0.722 140 K HN 0.135 nan 8.250 nan 0.000 0.446 141 M N -0.259 119.363 119.600 0.037 0.000 2.254 141 M HA 0.004 4.486 4.480 0.003 0.000 0.265 141 M C 0.891 177.199 176.300 0.013 0.000 1.066 141 M CA 0.959 56.279 55.300 0.035 0.000 1.123 141 M CB 0.008 32.645 32.600 0.062 0.000 1.388 141 M HN 0.219 nan 8.290 nan 0.000 0.425 142 A N 0.935 123.777 122.820 0.036 0.000 2.640 142 A HA -0.194 4.128 4.320 0.003 0.000 0.300 142 A C 0.969 178.403 177.584 -0.249 0.000 1.499 142 A CA 0.386 52.387 52.037 -0.059 0.000 0.759 142 A CB -2.305 16.639 19.000 -0.095 0.000 1.048 142 A HN 0.569 nan 8.150 nan 0.000 0.450 143 L N -0.003 121.196 121.223 -0.040 0.000 2.376 143 L HA -0.146 4.196 4.340 0.003 0.000 0.219 143 L C 2.665 179.509 176.870 -0.043 0.000 1.133 143 L CA 1.179 56.009 54.840 -0.016 0.000 0.816 143 L CB -0.677 41.426 42.059 0.072 0.000 0.933 143 L HN 0.941 nan 8.230 nan 0.000 0.449 144 H N 0.207 119.305 119.070 0.048 0.000 2.489 144 H HA -0.152 4.406 4.556 0.003 0.000 0.295 144 H C 1.804 177.162 175.328 0.050 0.000 1.082 144 H CA 0.809 56.885 56.048 0.047 0.000 1.295 144 H CB -0.456 29.323 29.762 0.029 0.000 1.380 144 H HN 0.350 nan 8.280 nan 0.000 0.548 145 R N 0.779 120.997 120.500 -0.470 0.000 2.241 145 R HA 0.031 4.373 4.340 0.003 0.000 0.224 145 R C 1.900 178.173 176.300 -0.045 0.000 1.101 145 R CA 0.641 56.620 56.100 -0.201 0.000 0.995 145 R CB 0.005 30.173 30.300 -0.221 0.000 0.870 145 R HN 0.364 nan 8.270 nan 0.000 0.463 146 R N 0.231 120.720 120.500 -0.019 0.000 2.320 146 R HA 0.080 4.422 4.340 0.003 0.000 0.211 146 R C 0.877 177.158 176.300 -0.033 0.000 0.931 146 R CA -0.059 56.057 56.100 0.028 0.000 1.071 146 R CB 0.075 30.433 30.300 0.096 0.000 1.025 146 R HN 0.157 nan 8.270 nan 0.000 0.495 147 N N 0.610 119.318 118.700 0.013 0.000 2.443 147 N HA -0.135 4.607 4.740 0.003 0.000 0.184 147 N C 1.622 177.147 175.510 0.024 0.000 1.037 147 N CA 1.482 54.552 53.050 0.033 0.000 0.896 147 N CB -0.092 38.453 38.487 0.095 0.000 0.959 147 N HN 0.232 nan 8.380 nan 0.000 0.442 148 S N -0.683 115.030 115.700 0.021 0.000 2.400 148 S HA -0.099 4.373 4.470 0.003 0.000 0.232 148 S C 1.962 176.563 174.600 0.002 0.000 1.025 148 S CA 1.173 59.392 58.200 0.032 0.000 0.993 148 S CB -0.522 62.707 63.200 0.050 0.000 0.808 148 S HN 0.076 nan 8.310 nan 0.000 0.478 149 V N 1.147 120.994 119.914 -0.112 0.000 2.672 149 V HA 0.217 4.339 4.120 0.003 0.000 0.242 149 V C 2.278 178.350 176.094 -0.037 0.000 1.059 149 V CA 0.829 62.997 62.300 -0.221 0.000 1.081 149 V CB -0.521 30.873 31.823 -0.716 0.000 0.752 149 V HN 0.413 nan 8.190 nan 0.000 0.472 150 L N 0.428 121.569 121.223 -0.136 0.000 2.341 150 L HA 0.242 4.584 4.340 0.003 0.000 0.214 150 L C 1.366 178.341 176.870 0.174 0.000 1.115 150 L CA 0.376 55.204 54.840 -0.021 0.000 0.820 150 L CB -0.330 41.633 42.059 -0.160 0.000 0.944 150 L HN 0.270 nan 8.230 nan 0.000 0.452 151 A N 0.888 123.776 122.820 0.114 0.000 2.347 151 A HA 0.495 4.817 4.320 0.003 0.000 0.287 151 A C -0.391 177.257 177.584 0.107 0.000 1.199 151 A CA -0.027 52.077 52.037 0.111 0.000 0.851 151 A CB 0.163 19.218 19.000 0.092 0.000 1.118 151 A HN -0.000 nan 8.150 nan 0.000 0.525 152 V N 3.396 123.379 119.914 0.116 0.000 2.577 152 V HA 0.404 4.526 4.120 0.003 0.000 0.303 152 V C 0.533 176.733 176.094 0.178 0.000 1.042 152 V CA -0.359 61.989 62.300 0.080 0.000 0.872 152 V CB 1.781 33.587 31.823 -0.029 0.000 0.998 152 V HN 1.098 nan 8.190 nan 0.000 0.423 153 S N 2.418 118.182 115.700 0.107 0.000 2.584 153 S HA 0.162 4.634 4.470 0.003 0.000 0.270 153 S C 1.025 175.629 174.600 0.007 0.000 1.346 153 S CA 0.213 58.460 58.200 0.078 0.000 1.018 153 S CB 1.115 64.311 63.200 -0.008 0.000 0.899 153 S HN 0.871 nan 8.310 nan 0.000 0.542 154 E N 0.401 120.419 120.200 -0.302 0.000 2.153 154 E HA -0.206 4.146 4.350 0.003 0.000 0.194 154 E C 1.827 178.171 176.600 -0.428 0.000 0.988 154 E CA 1.024 56.957 56.400 -0.778 0.000 0.811 154 E CB -0.084 28.898 29.700 -1.196 0.000 0.746 154 E HN 0.798 nan 8.360 nan 0.000 0.466 155 E N 0.765 120.800 120.200 -0.274 0.000 2.077 155 E HA -0.251 4.101 4.350 0.003 0.000 0.193 155 E C 1.896 178.430 176.600 -0.111 0.000 0.989 155 E CA 1.226 57.510 56.400 -0.193 0.000 0.800 155 E CB -0.016 29.602 29.700 -0.137 0.000 0.746 155 E HN 0.378 nan 8.360 nan 0.000 0.452 156 E N -0.122 120.040 120.200 -0.064 0.000 2.077 156 E HA -0.141 4.211 4.350 0.003 0.000 0.193 156 E C 2.174 178.792 176.600 0.030 0.000 0.989 156 E CA 1.262 57.653 56.400 -0.015 0.000 0.800 156 E CB 0.175 29.869 29.700 -0.011 0.000 0.746 156 E HN 0.061 nan 8.360 nan 0.000 0.452 157 V N 1.060 121.017 119.914 0.072 0.000 2.295 157 V HA -0.256 3.866 4.120 0.003 0.000 0.246 157 V C 2.436 178.708 176.094 0.296 0.000 1.049 157 V CA 2.120 64.555 62.300 0.226 0.000 1.024 157 V CB -0.566 31.509 31.823 0.420 0.000 0.648 157 V HN 0.254 nan 8.190 nan 0.000 0.447 158 R N -0.200 120.347 120.500 0.079 0.000 2.083 158 R HA -0.184 4.158 4.340 0.003 0.000 0.237 158 R C 2.634 179.000 176.300 0.110 0.000 1.137 158 R CA 1.847 57.972 56.100 0.041 0.000 0.951 158 R CB -0.499 29.653 30.300 -0.248 0.000 0.851 158 R HN 0.378 nan 8.270 nan 0.000 0.434 159 R N 1.060 121.585 120.500 0.041 0.000 2.091 159 R HA -0.100 4.242 4.340 0.003 0.000 0.238 159 R C 1.723 178.063 176.300 0.067 0.000 1.136 159 R CA 1.871 57.993 56.100 0.037 0.000 0.959 159 R CB -1.000 29.303 30.300 0.004 0.000 0.856 159 R HN 0.410 nan 8.270 nan 0.000 0.437 160 N N -0.040 118.701 118.700 0.069 0.000 2.120 160 N HA -0.058 4.684 4.740 0.003 0.000 0.188 160 N C 1.621 177.165 175.510 0.056 0.000 1.024 160 N CA 1.923 54.957 53.050 -0.027 0.000 0.852 160 N CB -0.593 37.808 38.487 -0.144 0.000 1.003 160 N HN 0.386 nan 8.380 nan 0.000 0.424 161 F N 1.309 121.287 119.950 0.047 0.000 2.126 161 F HA -0.098 4.431 4.527 0.003 0.000 0.299 161 F C 2.585 178.447 175.800 0.103 0.000 1.096 161 F CA 1.114 59.162 58.000 0.079 0.000 1.255 161 F CB -0.196 38.858 39.000 0.091 0.000 0.997 161 F HN -0.009 nan 8.300 nan 0.000 0.479 162 R N 0.457 121.105 120.500 0.247 0.000 2.120 162 R HA -0.164 4.178 4.340 0.003 0.000 0.234 162 R C 1.924 178.274 176.300 0.084 0.000 1.123 162 R CA 1.536 57.717 56.100 0.135 0.000 0.975 162 R CB -0.259 30.084 30.300 0.072 0.000 0.866 162 R HN 0.169 nan 8.270 nan 0.000 0.446 163 N N -0.372 118.358 118.700 0.050 0.000 2.223 163 N HA -0.180 4.562 4.740 0.003 0.000 0.185 163 N C 0.649 176.074 175.510 -0.142 0.000 1.016 163 N CA 1.222 54.230 53.050 -0.071 0.000 0.863 163 N CB -0.160 38.237 38.487 -0.151 0.000 0.983 163 N HN 0.364 nan 8.380 nan 0.000 0.429 164 Y N 0.731 121.013 120.300 -0.030 0.000 2.466 164 Y HA 0.083 4.635 4.550 0.004 0.000 0.272 164 Y C 0.010 175.937 175.900 0.045 0.000 1.169 164 Y CA -0.261 57.839 58.100 0.000 0.000 1.285 164 Y CB 0.122 38.556 38.460 -0.044 0.000 1.078 164 Y HN -0.098 nan 8.280 nan 0.000 0.523 165 D N 0.032 120.526 120.400 0.157 0.000 2.772 165 D HA -0.207 4.435 4.640 0.003 0.000 0.233 165 D C 0.182 176.571 176.300 0.149 0.000 1.143 165 D CA 0.793 54.866 54.000 0.121 0.000 0.700 165 D CB -1.336 39.498 40.800 0.056 0.000 1.076 165 D HN 0.409 nan 8.370 nan 0.000 0.430 166 L N -0.591 120.760 121.223 0.213 0.000 3.069 166 L HA 0.202 4.544 4.340 0.003 0.000 0.271 166 L C 0.542 177.579 176.870 0.278 0.000 1.201 166 L CA -0.430 54.553 54.840 0.237 0.000 1.015 166 L CB 0.527 42.738 42.059 0.252 0.000 1.371 166 L HN -0.019 nan 8.230 nan 0.000 0.574 167 L N 2.452 123.802 121.223 0.211 0.000 2.334 167 L HA 0.329 4.671 4.340 0.003 0.000 0.286 167 L C -0.242 176.644 176.870 0.027 0.000 1.108 167 L CA 0.284 55.185 54.840 0.103 0.000 0.875 167 L CB -0.272 41.850 42.059 0.105 0.000 1.246 167 L HN 0.174 nan 8.230 nan 0.000 0.439 168 D N 2.105 122.495 120.400 -0.016 0.000 2.867 168 D HA 0.137 4.779 4.640 0.003 0.000 0.308 168 D C 0.466 176.722 176.300 -0.072 0.000 1.202 168 D CA -0.224 53.758 54.000 -0.031 0.000 1.035 168 D CB 0.312 41.105 40.800 -0.011 0.000 1.427 168 D HN 0.307 nan 8.370 nan 0.000 0.570 169 E N -0.352 119.806 120.200 -0.069 0.000 2.338 169 E HA -0.209 4.143 4.350 0.003 0.000 0.197 169 E C 0.879 177.394 176.600 -0.142 0.000 1.007 169 E CA 1.100 57.444 56.400 -0.094 0.000 0.849 169 E CB -0.381 29.277 29.700 -0.070 0.000 0.774 169 E HN 0.577 nan 8.360 nan 0.000 0.506 170 Q N 0.726 120.445 119.800 -0.135 0.000 2.280 170 Q HA 0.179 4.521 4.340 0.003 0.000 0.202 170 Q C -0.381 175.460 176.000 -0.264 0.000 0.903 170 Q CA -0.082 55.616 55.803 -0.175 0.000 0.948 170 Q CB 1.027 29.704 28.738 -0.101 0.000 1.058 170 Q HN 0.040 nan 8.270 nan 0.000 0.493 171 V N 1.161 120.890 119.914 -0.308 0.000 2.448 171 V HA 0.428 4.550 4.120 0.003 0.000 0.295 171 V C -0.159 175.623 176.094 -0.520 0.000 1.025 171 V CA -0.672 61.341 62.300 -0.478 0.000 0.859 171 V CB 1.705 33.169 31.823 -0.598 0.000 0.988 171 V HN 0.154 nan 8.190 nan 0.000 0.431 172 R N 3.258 123.328 120.500 -0.718 0.000 2.750 172 R HA 0.692 5.034 4.340 0.003 0.000 0.281 172 R C -1.742 174.270 176.300 -0.480 0.000 0.972 172 R CA -0.619 55.136 56.100 -0.576 0.000 0.912 172 R CB 2.563 32.243 30.300 -1.033 0.000 1.187 172 R HN 0.527 nan 8.270 nan 0.000 0.464 173 F N 1.794 121.716 119.950 -0.047 0.000 2.508 173 F HA 0.460 4.989 4.527 0.004 0.000 0.325 173 F C 0.057 175.999 175.800 0.236 0.000 1.090 173 F CA -0.743 57.323 58.000 0.111 0.000 0.945 173 F CB 1.449 40.451 39.000 0.003 0.000 1.156 173 F HN 0.128 nan 8.300 nan 0.000 0.463 174 L N 5.536 127.034 121.223 0.457 0.000 2.445 174 L HA 0.364 4.706 4.340 0.003 0.000 0.252 174 L C -2.508 174.591 176.870 0.381 0.000 1.105 174 L CA -1.773 53.282 54.840 0.360 0.000 0.943 174 L CB 1.026 43.251 42.059 0.276 0.000 1.277 174 L HN 0.288 nan 8.230 nan 0.000 0.465 175 P HA 0.500 nan 4.420 nan 0.000 0.285 175 P C 0.029 177.413 177.300 0.140 0.000 1.259 175 P CA 0.230 63.569 63.100 0.398 0.000 0.794 175 P CB 2.047 33.923 31.700 0.292 0.000 0.940 176 G N 2.158 110.939 108.800 -0.031 0.000 2.353 176 G HA2 0.034 3.996 3.960 0.003 0.000 0.424 176 G HA3 0.034 3.996 3.960 0.003 0.000 0.424 176 G C -1.790 172.915 174.900 -0.325 0.000 1.320 176 G CA -1.141 43.818 45.100 -0.236 0.000 0.995 176 G HN 0.318 nan 8.290 nan 0.000 0.580 177 W N 0.206 121.494 121.300 -0.020 0.000 2.210 177 W HA 0.478 5.140 4.660 0.003 0.000 0.330 177 W C 1.305 177.831 176.519 0.012 0.000 1.334 177 W CA -0.644 56.637 57.345 -0.107 0.000 1.227 177 W CB 0.198 29.625 29.460 -0.054 0.000 1.178 177 W HN 0.384 nan 8.180 nan 0.000 0.560 178 F N 1.841 121.943 119.950 0.254 0.000 2.154 178 F HA -0.274 4.256 4.527 0.004 0.000 0.301 178 F C 2.297 178.172 175.800 0.125 0.000 1.087 178 F CA 1.562 59.642 58.000 0.133 0.000 1.274 178 F CB -1.061 37.995 39.000 0.094 0.000 1.009 178 F HN 0.384 nan 8.300 nan 0.000 0.485 179 K N -0.457 120.139 120.400 0.327 0.000 2.280 179 K HA -0.140 4.182 4.320 0.003 0.000 0.202 179 K C 1.026 177.738 176.600 0.187 0.000 1.047 179 K CA 1.818 58.238 56.287 0.221 0.000 0.942 179 K CB -0.285 32.321 32.500 0.175 0.000 0.739 179 K HN 0.143 nan 8.250 nan 0.000 0.457 180 D N 0.879 121.410 120.400 0.218 0.000 2.277 180 D HA -0.063 4.579 4.640 0.003 0.000 0.209 180 D C 1.984 178.368 176.300 0.140 0.000 0.970 180 D CA 1.757 55.861 54.000 0.173 0.000 0.874 180 D CB 0.284 41.204 40.800 0.200 0.000 0.982 180 D HN 0.505 nan 8.370 nan 0.000 0.504 181 T N -1.462 113.189 114.554 0.162 0.000 3.039 181 T HA 0.124 4.475 4.350 0.003 0.000 0.250 181 T C 2.235 176.979 174.700 0.072 0.000 1.052 181 T CA 0.080 62.255 62.100 0.125 0.000 1.125 181 T CB -0.339 68.627 68.868 0.162 0.000 0.908 181 T HN 0.017 nan 8.240 nan 0.000 0.473 182 L N 0.877 122.146 121.223 0.077 0.000 2.179 182 L HA 0.145 4.487 4.340 0.003 0.000 0.208 182 L C -0.502 176.342 176.870 -0.043 0.000 1.096 182 L CA 0.725 55.554 54.840 -0.019 0.000 0.779 182 L CB -1.501 40.525 42.059 -0.054 0.000 0.922 182 L HN 0.208 nan 8.230 nan 0.000 0.443 183 P HA -0.142 nan 4.420 nan 0.000 0.218 183 P C 1.299 178.584 177.300 -0.026 0.000 1.148 183 P CA 1.538 64.632 63.100 -0.009 0.000 0.822 183 P CB -0.056 31.660 31.700 0.027 0.000 0.784 184 T N -5.089 109.453 114.554 -0.020 0.000 3.085 184 T HA 0.498 4.850 4.350 0.003 0.000 0.264 184 T C 0.714 175.377 174.700 -0.061 0.000 1.019 184 T CA -0.425 61.659 62.100 -0.027 0.000 0.910 184 T CB -0.492 68.378 68.868 0.004 0.000 1.059 184 T HN 0.007 nan 8.240 nan 0.000 0.542 185 A N 3.646 126.401 122.820 -0.108 0.000 2.546 185 A HA 0.443 4.765 4.320 0.003 0.000 0.243 185 A C -1.645 175.780 177.584 -0.265 0.000 1.063 185 A CA -1.049 50.866 52.037 -0.204 0.000 0.757 185 A CB -0.051 18.767 19.000 -0.303 0.000 0.991 185 A HN 0.347 nan 8.150 nan 0.000 0.503 186 P HA 0.288 nan 4.420 nan 0.000 0.212 186 P C -0.765 176.359 177.300 -0.293 0.000 1.816 186 P CA 0.298 63.291 63.100 -0.178 0.000 0.944 186 P CB -0.439 31.258 31.700 -0.005 0.000 1.896 187 I N 0.604 120.906 120.570 -0.447 0.000 2.354 187 I HA 0.188 4.360 4.170 0.003 0.000 0.292 187 I C 1.369 177.351 176.117 -0.225 0.000 0.989 187 I CA -0.371 60.656 61.300 -0.455 0.000 1.188 187 I CB 1.748 39.318 38.000 -0.716 0.000 1.342 187 I HN -0.076 nan 8.210 nan 0.000 0.457 188 D N 3.482 123.810 120.400 -0.119 0.000 2.214 188 D HA 0.026 4.668 4.640 0.003 0.000 0.217 188 D C 0.301 176.541 176.300 -0.099 0.000 0.973 188 D CA 1.375 55.325 54.000 -0.083 0.000 0.880 188 D CB 0.617 41.398 40.800 -0.032 0.000 1.031 188 D HN 0.482 nan 8.370 nan 0.000 0.468 189 T N -0.434 114.071 114.554 -0.082 0.000 2.900 189 T HA 0.578 4.930 4.350 0.003 0.000 0.303 189 T C -1.031 173.620 174.700 -0.082 0.000 1.142 189 T CA -0.657 61.387 62.100 -0.094 0.000 1.007 189 T CB 1.749 70.584 68.868 -0.055 0.000 1.156 189 T HN -0.042 nan 8.240 nan 0.000 0.490 190 L N 1.519 122.677 121.223 -0.108 0.000 2.362 190 L HA 0.676 5.018 4.340 0.003 0.000 0.275 190 L C 0.904 177.724 176.870 -0.083 0.000 0.998 190 L CA -0.865 53.921 54.840 -0.091 0.000 0.820 190 L CB 1.811 43.789 42.059 -0.135 0.000 1.270 190 L HN 0.859 nan 8.230 nan 0.000 0.415 191 A N 3.041 125.837 122.820 -0.040 0.000 1.997 191 A HA 0.362 4.684 4.320 0.003 0.000 0.212 191 A C 0.444 178.029 177.584 0.002 0.000 1.178 191 A CA 0.469 52.490 52.037 -0.025 0.000 0.698 191 A CB 0.488 19.489 19.000 0.003 0.000 0.842 191 A HN 0.356 nan 8.150 nan 0.000 0.458 192 V N 0.611 120.524 119.914 -0.003 0.000 2.623 192 V HA 0.447 4.569 4.120 0.003 0.000 0.304 192 V C -1.420 174.645 176.094 -0.049 0.000 1.054 192 V CA -0.540 61.760 62.300 0.001 0.000 0.882 192 V CB 1.657 33.485 31.823 0.009 0.000 1.002 192 V HN 0.344 nan 8.190 nan 0.000 0.424 193 L N 5.538 126.706 121.223 -0.091 0.000 2.318 193 L HA 0.639 4.981 4.340 0.003 0.000 0.277 193 L C -0.241 176.555 176.870 -0.124 0.000 1.008 193 L CA -0.226 54.539 54.840 -0.126 0.000 0.846 193 L CB 1.082 43.039 42.059 -0.170 0.000 1.220 193 L HN 0.720 nan 8.230 nan 0.000 0.423 194 R N 5.812 126.255 120.500 -0.094 0.000 2.295 194 R HA 0.645 4.987 4.340 0.003 0.000 0.324 194 R C -1.219 175.036 176.300 -0.075 0.000 0.968 194 R CA -0.472 55.584 56.100 -0.074 0.000 0.837 194 R CB 0.895 31.166 30.300 -0.047 0.000 1.133 194 R HN 0.720 nan 8.270 nan 0.000 0.450 195 M N 3.621 123.184 119.600 -0.062 0.000 2.167 195 M HA 0.224 4.706 4.480 0.003 0.000 0.333 195 M C -0.761 175.550 176.300 0.019 0.000 1.030 195 M CA -0.410 54.859 55.300 -0.052 0.000 0.963 195 M CB 1.864 34.425 32.600 -0.065 0.000 1.589 195 M HN 0.460 nan 8.290 nan 0.000 0.431 196 D N 2.319 122.750 120.400 0.053 0.000 3.220 196 D HA 0.278 4.920 4.640 0.003 0.000 0.309 196 D C 0.535 176.922 176.300 0.146 0.000 1.276 196 D CA 0.018 54.074 54.000 0.092 0.000 0.736 196 D CB 0.689 41.537 40.800 0.081 0.000 1.304 196 D HN 0.839 nan 8.370 nan 0.000 0.582 197 G N 0.334 109.246 108.800 0.185 0.000 3.277 197 G HA2 0.083 4.045 3.960 0.003 0.000 0.243 197 G HA3 0.083 4.045 3.960 0.003 0.000 0.243 197 G C 0.752 175.767 174.900 0.193 0.000 1.107 197 G CA -0.027 45.238 45.100 0.275 0.000 0.771 197 G HN 0.251 nan 8.290 nan 0.000 0.544 198 D N -1.109 119.380 120.400 0.149 0.000 2.614 198 D HA -0.166 4.476 4.640 0.003 0.000 0.182 198 D C 0.635 177.020 176.300 0.141 0.000 1.067 198 D CA 1.217 55.294 54.000 0.129 0.000 1.053 198 D CB -0.834 40.033 40.800 0.111 0.000 1.117 198 D HN 0.348 nan 8.370 nan 0.000 0.438 199 L N -0.502 120.817 121.223 0.160 0.000 2.319 199 L HA 0.348 4.690 4.340 0.003 0.000 0.267 199 L C 1.356 178.338 176.870 0.187 0.000 1.011 199 L CA -1.003 53.946 54.840 0.182 0.000 0.818 199 L CB 1.178 43.344 42.059 0.179 0.000 1.316 199 L HN -0.156 nan 8.230 nan 0.000 0.432 200 Y N 1.675 122.010 120.300 0.060 0.000 2.128 200 Y HA -0.332 4.220 4.550 0.004 0.000 0.284 200 Y C 2.274 178.189 175.900 0.025 0.000 1.154 200 Y CA 2.402 60.465 58.100 -0.061 0.000 1.149 200 Y CB 0.114 38.303 38.460 -0.452 0.000 0.976 200 Y HN 0.780 nan 8.280 nan 0.000 0.505 201 E N -0.980 119.364 120.200 0.239 0.000 2.106 201 E HA -0.148 4.204 4.350 0.003 0.000 0.192 201 E C 2.130 178.841 176.600 0.184 0.000 0.984 201 E CA 1.570 58.093 56.400 0.205 0.000 0.806 201 E CB -0.579 29.259 29.700 0.229 0.000 0.750 201 E HN 0.358 nan 8.360 nan 0.000 0.458 202 S N 0.588 116.411 115.700 0.204 0.000 2.368 202 S HA -0.139 4.333 4.470 0.003 0.000 0.225 202 S C 2.083 176.816 174.600 0.221 0.000 1.030 202 S CA 1.675 60.065 58.200 0.318 0.000 0.999 202 S CB -0.459 62.947 63.200 0.344 0.000 0.844 202 S HN 0.416 nan 8.310 nan 0.000 0.459 203 T N 1.178 115.793 114.554 0.101 0.000 2.777 203 T HA -0.098 4.254 4.350 0.003 0.000 0.266 203 T C 1.357 176.007 174.700 -0.084 0.000 1.040 203 T CA 0.840 62.940 62.100 0.001 0.000 1.141 203 T CB -0.301 68.574 68.868 0.011 0.000 0.868 203 T HN 0.569 nan 8.240 nan 0.000 0.444 204 W N 2.424 123.551 121.300 -0.290 0.000 2.355 204 W HA -0.154 4.509 4.660 0.004 0.000 0.309 204 W C 1.277 177.709 176.519 -0.145 0.000 1.206 204 W CA 1.378 58.552 57.345 -0.286 0.000 1.284 204 W CB -0.242 28.953 29.460 -0.442 0.000 1.145 204 W HN 0.252 nan 8.180 nan 0.000 0.502 205 D N -0.376 120.056 120.400 0.052 0.000 2.178 205 D HA -0.133 4.509 4.640 0.003 0.000 0.202 205 D C 2.125 178.343 176.300 -0.137 0.000 0.974 205 D CA 1.872 55.885 54.000 0.021 0.000 0.841 205 D CB -0.598 40.313 40.800 0.186 0.000 0.953 205 D HN 0.095 nan 8.370 nan 0.000 0.478 206 T N 0.923 115.360 114.554 -0.195 0.000 2.701 206 T HA -0.033 4.319 4.350 0.003 0.000 0.263 206 T C 2.255 176.729 174.700 -0.377 0.000 1.040 206 T CA 0.512 62.422 62.100 -0.318 0.000 1.147 206 T CB -0.265 68.392 68.868 -0.350 0.000 0.865 206 T HN 0.092 nan 8.240 nan 0.000 0.426 207 L N 1.247 122.163 121.223 -0.512 0.000 2.017 207 L HA -0.136 4.206 4.340 0.003 0.000 0.208 207 L C 3.118 179.506 176.870 -0.804 0.000 1.073 207 L CA 1.722 56.081 54.840 -0.802 0.000 0.745 207 L CB -1.181 40.072 42.059 -1.343 0.000 0.894 207 L HN 0.466 nan 8.230 nan 0.000 0.432 208 T N -3.346 110.769 114.554 -0.730 0.000 2.746 208 T HA -0.158 4.194 4.350 0.003 0.000 0.267 208 T C 1.686 176.252 174.700 -0.224 0.000 1.039 208 T CA 1.471 63.329 62.100 -0.403 0.000 1.142 208 T CB -0.341 68.319 68.868 -0.348 0.000 0.866 208 T HN 0.281 nan 8.240 nan 0.000 0.444 209 N N 0.828 119.397 118.700 -0.219 0.000 2.368 209 N HA 0.212 4.954 4.740 0.003 0.000 0.176 209 N C 1.755 177.157 175.510 -0.180 0.000 1.021 209 N CA 0.748 53.705 53.050 -0.155 0.000 0.888 209 N CB 0.120 38.532 38.487 -0.125 0.000 0.995 209 N HN 0.426 nan 8.380 nan 0.000 0.437 210 L N -1.137 119.955 121.223 -0.218 0.000 2.537 210 L HA 0.114 4.456 4.340 0.003 0.000 0.224 210 L C 1.984 178.742 176.870 -0.187 0.000 1.065 210 L CA 0.007 54.717 54.840 -0.216 0.000 0.860 210 L CB -0.230 41.683 42.059 -0.244 0.000 1.086 210 L HN -0.022 nan 8.230 nan 0.000 0.482 211 Y N 2.801 122.926 120.300 -0.291 0.000 2.207 211 Y HA -0.130 4.422 4.550 0.003 0.000 0.287 211 Y C -0.615 175.198 175.900 -0.145 0.000 1.156 211 Y CA 1.488 59.457 58.100 -0.218 0.000 1.182 211 Y CB -1.196 37.143 38.460 -0.202 0.000 0.979 211 Y HN 0.108 nan 8.280 nan 0.000 0.521 212 P HA -0.128 nan 4.420 nan 0.000 0.225 212 P C 0.741 177.880 177.300 -0.267 0.000 1.148 212 P CA 1.826 64.781 63.100 -0.242 0.000 0.779 212 P CB -0.051 31.564 31.700 -0.143 0.000 0.780 213 K N -1.132 119.109 120.400 -0.264 0.000 2.400 213 K HA 0.091 4.413 4.320 0.003 0.000 0.194 213 K C 0.250 176.698 176.600 -0.252 0.000 1.033 213 K CA 0.142 56.292 56.287 -0.228 0.000 1.021 213 K CB 0.106 32.480 32.500 -0.210 0.000 0.808 213 K HN 0.006 nan 8.250 nan 0.000 0.505 214 V N 2.665 122.361 119.914 -0.363 0.000 2.470 214 V HA -0.005 4.117 4.120 0.003 0.000 0.276 214 V C 0.363 176.284 176.094 -0.288 0.000 1.040 214 V CA -0.055 62.041 62.300 -0.340 0.000 1.008 214 V CB 1.116 32.671 31.823 -0.447 0.000 0.990 214 V HN 0.157 nan 8.190 nan 0.000 0.477 215 S N 3.837 119.422 115.700 -0.193 0.000 2.579 215 S HA 0.226 4.698 4.470 0.003 0.000 0.275 215 S C 0.157 174.670 174.600 -0.146 0.000 1.345 215 S CA -0.597 57.515 58.200 -0.147 0.000 1.031 215 S CB 1.182 64.319 63.200 -0.105 0.000 0.892 215 S HN 0.500 nan 8.310 nan 0.000 0.529 216 V N 2.517 122.365 119.914 -0.111 0.000 2.540 216 V HA 0.389 4.511 4.120 0.003 0.000 0.297 216 V C 1.473 177.504 176.094 -0.105 0.000 1.024 216 V CA 1.461 63.706 62.300 -0.090 0.000 1.105 216 V CB -0.093 31.695 31.823 -0.059 0.000 0.938 216 V HN 1.263 nan 8.190 nan 0.000 0.482 217 G N 3.656 112.372 108.800 -0.141 0.000 2.213 217 G HA2 -0.144 3.818 3.960 0.003 0.000 0.236 217 G HA3 -0.144 3.818 3.960 0.003 0.000 0.236 217 G C 0.549 175.249 174.900 -0.334 0.000 0.991 217 G CA -0.041 44.944 45.100 -0.192 0.000 0.629 217 G HN 1.301 nan 8.290 nan 0.000 0.517 218 G N -0.903 107.725 108.800 -0.286 0.000 2.580 218 G HA2 0.590 4.552 3.960 0.003 0.000 0.278 218 G HA3 0.590 4.552 3.960 0.003 0.000 0.278 218 G C -0.726 173.902 174.900 -0.453 0.000 1.212 218 G CA -0.661 44.272 45.100 -0.279 0.000 0.939 218 G HN 0.349 nan 8.290 nan 0.000 0.513 219 Y N -1.605 118.629 120.300 -0.110 0.000 2.446 219 Y HA 0.483 5.035 4.550 0.003 0.000 0.345 219 Y C -0.054 175.679 175.900 -0.279 0.000 0.984 219 Y CA -0.752 57.263 58.100 -0.141 0.000 1.058 219 Y CB 2.733 41.168 38.460 -0.041 0.000 1.220 219 Y HN 0.281 nan 8.280 nan 0.000 0.455 220 V N 5.004 124.702 119.914 -0.360 0.000 2.409 220 V HA 0.440 4.562 4.120 0.003 0.000 0.291 220 V C -0.341 175.569 176.094 -0.306 0.000 1.020 220 V CA -0.781 61.185 62.300 -0.558 0.000 0.848 220 V CB 1.229 32.251 31.823 -1.335 0.000 0.990 220 V HN 0.573 nan 8.190 nan 0.000 0.430 221 I N 4.949 125.433 120.570 -0.144 0.000 2.354 221 I HA 0.478 4.650 4.170 0.003 0.000 0.292 221 I C -0.556 175.556 176.117 -0.009 0.000 0.989 221 I CA -0.792 60.497 61.300 -0.018 0.000 1.188 221 I CB 2.052 40.023 38.000 -0.047 0.000 1.342 221 I HN 0.280 nan 8.210 nan 0.000 0.457 222 V N 5.158 125.113 119.914 0.069 0.000 2.334 222 V HA 0.090 4.212 4.120 0.003 0.000 0.281 222 V C 0.569 176.737 176.094 0.122 0.000 1.016 222 V CA -0.386 61.978 62.300 0.106 0.000 0.832 222 V CB 1.277 33.206 31.823 0.176 0.000 0.999 222 V HN 0.806 nan 8.190 nan 0.000 0.439 223 D N 3.300 123.759 120.400 0.099 0.000 2.117 223 D HA -0.143 4.499 4.640 0.003 0.000 0.197 223 D C 0.628 177.000 176.300 0.120 0.000 0.987 223 D CA 1.347 55.402 54.000 0.092 0.000 0.829 223 D CB 0.360 41.205 40.800 0.075 0.000 0.961 223 D HN 0.599 nan 8.370 nan 0.000 0.460 224 D N -1.468 119.019 120.400 0.145 0.000 2.378 224 D HA 0.088 4.730 4.640 0.003 0.000 0.265 224 D C -0.873 175.542 176.300 0.192 0.000 1.229 224 D CA -0.523 53.561 54.000 0.140 0.000 0.914 224 D CB 0.086 40.950 40.800 0.106 0.000 1.140 224 D HN 0.189 nan 8.370 nan 0.000 0.516 225 Y N 2.823 123.171 120.300 0.080 0.000 2.569 225 Y HA 0.221 4.774 4.550 0.004 0.000 0.278 225 Y C 1.868 177.813 175.900 0.074 0.000 1.130 225 Y CA 0.491 58.643 58.100 0.087 0.000 1.280 225 Y CB 0.133 38.654 38.460 0.102 0.000 1.379 225 Y HN 0.158 nan 8.280 nan 0.000 0.508 226 M N -0.197 119.503 119.600 0.167 0.000 2.159 226 M HA -0.151 4.330 4.480 0.003 0.000 0.263 226 M C 0.734 177.015 176.300 -0.031 0.000 1.063 226 M CA 1.457 56.788 55.300 0.051 0.000 1.110 226 M CB -0.076 32.630 32.600 0.178 0.000 1.374 226 M HN 0.270 nan 8.290 nan 0.000 0.411 227 M N -1.342 118.258 119.600 -0.000 0.000 2.405 227 M HA 0.187 4.669 4.480 0.003 0.000 0.292 227 M C -0.283 176.013 176.300 -0.007 0.000 1.111 227 M CA 0.020 55.315 55.300 -0.007 0.000 0.979 227 M CB -0.319 32.284 32.600 0.004 0.000 1.426 227 M HN 0.190 nan 8.290 nan 0.000 0.509 228 C N 2.874 122.164 119.300 -0.016 0.000 2.362 228 C HA 0.480 4.942 4.460 0.003 0.000 0.309 228 C C -1.301 173.687 174.990 -0.003 0.000 1.110 228 C CA -1.428 57.598 59.018 0.012 0.000 1.485 228 C CB 0.440 28.210 27.740 0.050 0.000 1.949 228 C HN 0.210 nan 8.230 nan 0.000 0.419 229 P HA -0.050 nan 4.420 nan 0.000 0.215 229 P C -1.691 175.666 177.300 0.095 0.000 1.153 229 P CA 1.955 65.068 63.100 0.022 0.000 0.853 229 P CB -0.573 31.146 31.700 0.031 0.000 0.788 230 P HA -0.042 nan 4.420 nan 0.000 0.219 230 P C 1.019 178.460 177.300 0.236 0.000 1.150 230 P CA 1.115 64.382 63.100 0.279 0.000 0.814 230 P CB -0.465 31.430 31.700 0.325 0.000 0.787 231 C N -0.273 119.118 119.300 0.152 0.000 2.466 231 C HA -0.034 4.428 4.460 0.003 0.000 0.278 231 C C 2.585 177.647 174.990 0.121 0.000 1.288 231 C CA 0.454 59.552 59.018 0.133 0.000 1.722 231 C CB -1.376 26.439 27.740 0.126 0.000 2.017 231 C HN 0.261 nan 8.230 nan 0.000 0.488 232 K N 1.122 121.516 120.400 -0.010 0.000 2.063 232 K HA -0.199 4.123 4.320 0.003 0.000 0.208 232 K C 1.497 178.131 176.600 0.056 0.000 1.048 232 K CA 1.943 58.121 56.287 -0.181 0.000 0.928 232 K CB -0.232 32.006 32.500 -0.437 0.000 0.713 232 K HN 0.394 nan 8.250 nan 0.000 0.442 233 D N 0.278 120.753 120.400 0.125 0.000 2.104 233 D HA -0.170 4.472 4.640 0.003 0.000 0.194 233 D C 1.773 178.243 176.300 0.284 0.000 0.994 233 D CA 1.533 55.663 54.000 0.216 0.000 0.830 233 D CB -0.298 40.673 40.800 0.285 0.000 0.959 233 D HN 0.357 nan 8.370 nan 0.000 0.452 234 A N 0.508 123.474 122.820 0.243 0.000 1.877 234 A HA -0.126 4.196 4.320 0.003 0.000 0.216 234 A C 2.554 180.302 177.584 0.272 0.000 1.186 234 A CA 1.309 53.409 52.037 0.106 0.000 0.620 234 A CB -0.756 18.098 19.000 -0.244 0.000 0.822 234 A HN 0.149 nan 8.150 nan 0.000 0.443 235 V N 0.623 120.686 119.914 0.248 0.000 2.343 235 V HA -0.228 3.894 4.120 0.003 0.000 0.247 235 V C 2.144 178.390 176.094 0.253 0.000 1.051 235 V CA 2.322 64.787 62.300 0.276 0.000 1.036 235 V CB -0.810 31.240 31.823 0.379 0.000 0.654 235 V HN 0.487 nan 8.190 nan 0.000 0.451 236 D N -0.207 120.350 120.400 0.262 0.000 2.144 236 D HA -0.132 4.510 4.640 0.003 0.000 0.200 236 D C 2.239 178.644 176.300 0.176 0.000 0.978 236 D CA 1.114 55.225 54.000 0.184 0.000 0.833 236 D CB -0.142 40.759 40.800 0.169 0.000 0.961 236 D HN 0.547 nan 8.370 nan 0.000 0.470 237 E N -0.550 119.803 120.200 0.256 0.000 2.072 237 E HA -0.184 4.168 4.350 0.003 0.000 0.191 237 E C 1.878 178.709 176.600 0.385 0.000 0.985 237 E CA 0.553 57.126 56.400 0.288 0.000 0.801 237 E CB -0.151 29.726 29.700 0.296 0.000 0.750 237 E HN 0.333 nan 8.360 nan 0.000 0.452 238 Y N 1.568 122.096 120.300 0.381 0.000 2.181 238 Y HA -0.184 4.368 4.550 0.003 0.000 0.288 238 Y C 2.170 178.157 175.900 0.144 0.000 1.146 238 Y CA 1.604 59.852 58.100 0.246 0.000 1.164 238 Y CB 0.100 38.528 38.460 -0.054 0.000 0.982 238 Y HN -0.165 nan 8.280 nan 0.000 0.515 239 R N -0.261 120.302 120.500 0.105 0.000 2.081 239 R HA -0.148 4.194 4.340 0.003 0.000 0.235 239 R C 2.510 178.754 176.300 -0.093 0.000 1.131 239 R CA 1.196 57.238 56.100 -0.097 0.000 0.960 239 R CB -0.589 29.570 30.300 -0.235 0.000 0.856 239 R HN 0.425 nan 8.270 nan 0.000 0.436 240 A N 0.938 123.734 122.820 -0.040 0.000 1.873 240 A HA -0.198 4.124 4.320 0.003 0.000 0.215 240 A C 2.132 179.651 177.584 -0.109 0.000 1.186 240 A CA 1.737 53.742 52.037 -0.054 0.000 0.616 240 A CB -0.498 18.495 19.000 -0.012 0.000 0.823 240 A HN 0.170 nan 8.150 nan 0.000 0.442 241 K N -1.061 119.254 120.400 -0.143 0.000 2.063 241 K HA -0.101 4.221 4.320 0.003 0.000 0.208 241 K C 1.105 177.337 176.600 -0.612 0.000 1.048 241 K CA 1.739 57.809 56.287 -0.362 0.000 0.928 241 K CB -0.764 31.500 32.500 -0.394 0.000 0.713 241 K HN 0.561 nan 8.250 nan 0.000 0.442 242 F N 1.265 121.051 119.950 -0.273 0.000 2.641 242 F HA 0.343 4.872 4.527 0.003 0.000 0.302 242 F C 0.390 176.098 175.800 -0.153 0.000 1.098 242 F CA -0.369 57.482 58.000 -0.248 0.000 1.318 242 F CB 0.236 38.985 39.000 -0.418 0.000 1.035 242 F HN 0.162 nan 8.300 nan 0.000 0.551 243 D N 1.666 122.038 120.400 -0.046 0.000 2.689 243 D HA -0.220 4.422 4.640 0.003 0.000 0.237 243 D C -0.065 176.215 176.300 -0.034 0.000 1.148 243 D CA 0.617 54.592 54.000 -0.042 0.000 0.656 243 D CB -1.007 39.777 40.800 -0.027 0.000 1.050 243 D HN 0.285 nan 8.370 nan 0.000 0.426 244 I N 0.519 121.041 120.570 -0.081 0.000 2.291 244 I HA 0.231 4.403 4.170 0.003 0.000 0.292 244 I C 1.395 177.387 176.117 -0.209 0.000 1.064 244 I CA -0.067 61.153 61.300 -0.134 0.000 1.269 244 I CB 1.319 39.167 38.000 -0.254 0.000 1.418 244 I HN 0.087 nan 8.210 nan 0.000 0.485 245 A N 4.396 127.130 122.820 -0.143 0.000 2.348 245 A HA 0.116 4.438 4.320 0.003 0.000 0.224 245 A C 0.583 178.073 177.584 -0.156 0.000 1.227 245 A CA -0.215 51.737 52.037 -0.141 0.000 0.885 245 A CB -0.087 18.866 19.000 -0.079 0.000 0.933 245 A HN 0.600 nan 8.150 nan 0.000 0.506 246 D N 2.625 122.922 120.400 -0.170 0.000 2.487 246 D HA 0.043 4.685 4.640 0.003 0.000 0.243 246 D C 0.286 176.467 176.300 -0.198 0.000 1.154 246 D CA 0.478 54.411 54.000 -0.112 0.000 0.876 246 D CB 0.629 41.455 40.800 0.044 0.000 1.161 246 D HN 0.693 nan 8.370 nan 0.000 0.478 247 E N 2.113 122.250 120.200 -0.105 0.000 2.392 247 E HA 0.116 4.468 4.350 0.003 0.000 0.264 247 E C -0.246 176.286 176.600 -0.114 0.000 1.024 247 E CA -0.353 55.976 56.400 -0.119 0.000 0.903 247 E CB 0.808 30.462 29.700 -0.076 0.000 0.963 247 E HN 0.357 nan 8.360 nan 0.000 0.432 248 L N 3.353 124.487 121.223 -0.148 0.000 2.319 248 L HA 0.239 4.581 4.340 0.003 0.000 0.280 248 L C -0.038 176.746 176.870 -0.143 0.000 1.099 248 L CA -0.566 54.189 54.840 -0.142 0.000 0.828 248 L CB 0.331 42.253 42.059 -0.228 0.000 1.150 248 L HN 0.494 nan 8.230 nan 0.000 0.442 249 I N 2.100 122.542 120.570 -0.213 0.000 2.404 249 I HA 0.249 4.421 4.170 0.003 0.000 0.293 249 I C 0.675 176.768 176.117 -0.039 0.000 0.992 249 I CA -0.402 60.781 61.300 -0.195 0.000 1.149 249 I CB 1.738 39.461 38.000 -0.462 0.000 1.315 249 I HN 0.564 nan 8.210 nan 0.000 0.446 250 T N 2.999 117.579 114.554 0.044 0.000 2.899 250 T HA 0.570 4.922 4.350 0.003 0.000 0.295 250 T C 0.931 175.737 174.700 0.176 0.000 1.033 250 T CA -0.227 61.937 62.100 0.107 0.000 1.084 250 T CB 1.571 70.490 68.868 0.085 0.000 0.979 250 T HN 0.458 nan 8.240 nan 0.000 0.532 251 I N 0.724 121.389 120.570 0.159 0.000 3.136 251 I HA 0.237 4.409 4.170 0.003 0.000 0.262 251 I C 0.757 176.916 176.117 0.071 0.000 1.132 251 I CA 0.049 61.419 61.300 0.118 0.000 1.450 251 I CB 0.147 38.197 38.000 0.084 0.000 1.315 251 I HN 0.843 nan 8.210 nan 0.000 0.460 252 D N -0.760 119.681 120.400 0.070 0.000 4.040 252 D HA 0.171 4.813 4.640 0.003 0.000 0.290 252 D C 0.712 177.045 176.300 0.055 0.000 1.566 252 D CA -0.557 53.473 54.000 0.050 0.000 0.985 252 D CB 0.111 40.931 40.800 0.035 0.000 1.379 252 D HN -0.219 nan 8.370 nan 0.000 0.655 253 R N -0.196 120.330 120.500 0.043 0.000 2.310 253 R HA 0.245 4.587 4.340 0.003 0.000 0.202 253 R C 0.025 176.361 176.300 0.059 0.000 0.933 253 R CA 0.629 56.755 56.100 0.043 0.000 1.054 253 R CB 0.198 30.511 30.300 0.022 0.000 0.985 253 R HN 0.387 nan 8.270 nan 0.000 0.489 254 D N -0.816 119.629 120.400 0.076 0.000 2.760 254 D HA 0.050 4.692 4.640 0.003 0.000 0.285 254 D C 0.793 177.182 176.300 0.147 0.000 1.178 254 D CA 0.394 54.452 54.000 0.097 0.000 1.031 254 D CB 0.187 41.030 40.800 0.071 0.000 1.544 254 D HN 0.148 nan 8.370 nan 0.000 0.468 255 G N 1.366 110.242 108.800 0.127 0.000 2.476 255 G HA2 0.517 4.479 3.960 0.003 0.000 0.286 255 G HA3 0.517 4.479 3.960 0.003 0.000 0.286 255 G C -0.021 174.971 174.900 0.154 0.000 1.177 255 G CA -0.234 44.952 45.100 0.143 0.000 0.870 255 G HN 0.089 nan 8.290 nan 0.000 0.528 256 V N -1.154 118.847 119.914 0.146 0.000 3.160 256 V HA 0.940 5.062 4.120 0.003 0.000 0.310 256 V C -1.039 175.201 176.094 0.243 0.000 1.181 256 V CA -1.285 61.090 62.300 0.126 0.000 1.047 256 V CB 1.418 33.170 31.823 -0.118 0.000 1.068 256 V HN 1.312 nan 8.190 nan 0.000 0.441 257 Y N -0.472 119.863 120.300 0.060 0.000 2.638 257 Y HA 0.925 5.476 4.550 0.003 0.000 0.335 257 Y C -1.307 174.757 175.900 0.274 0.000 1.155 257 Y CA -1.786 56.380 58.100 0.110 0.000 1.046 257 Y CB 1.077 39.562 38.460 0.042 0.000 1.303 257 Y HN 1.192 nan 8.280 nan 0.000 0.460 258 W N 1.349 122.667 121.300 0.031 0.000 3.062 258 W HA 0.748 5.409 4.660 0.002 0.000 0.336 258 W C -1.960 174.631 176.519 0.119 0.000 1.224 258 W CA -1.330 55.978 57.345 -0.060 0.000 1.159 258 W CB 1.763 31.180 29.460 -0.073 0.000 1.454 258 W HN 0.879 nan 8.180 nan 0.000 0.569 259 Q N 2.960 122.900 119.800 0.235 0.000 2.293 259 Q HA 0.376 4.718 4.340 0.003 0.000 0.261 259 Q C -0.388 175.682 176.000 0.117 0.000 0.960 259 Q CA -1.005 54.753 55.803 -0.075 0.000 0.882 259 Q CB 1.620 30.232 28.738 -0.211 0.000 1.275 259 Q HN 0.655 nan 8.270 nan 0.000 0.445 260 R N 1.883 122.396 120.500 0.021 0.000 2.347 260 R HA 0.099 4.441 4.340 0.003 0.000 0.304 260 R C 0.398 176.718 176.300 0.034 0.000 1.072 260 R CA 0.769 56.959 56.100 0.150 0.000 0.980 260 R CB 0.502 30.836 30.300 0.056 0.000 0.986 260 R HN 0.834 nan 8.270 nan 0.000 0.448 261 T N -0.210 114.386 114.554 0.070 0.000 3.003 261 T HA 0.332 4.684 4.350 0.003 0.000 0.261 261 T C 0.672 175.385 174.700 0.022 0.000 1.003 261 T CA 0.201 62.313 62.100 0.021 0.000 0.917 261 T CB 0.278 69.159 68.868 0.021 0.000 1.084 261 T HN 0.648 nan 8.240 nan 0.000 0.522 262 R N 0.000 120.528 120.500 0.047 0.000 2.786 262 R HA 0.000 4.342 4.340 0.003 0.000 0.208 262 R CA 0.000 56.122 56.100 0.037 0.000 0.921 262 R CB 0.000 30.322 30.300 0.037 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535