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 1u55_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPPRLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKKN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.685 32.600 0.141 0.000 1.302 2 K N 2.258 122.671 120.400 0.021 0.000 2.504 2 K HA 0.219 4.522 4.320 -0.030 0.000 0.278 2 K C 1.047 177.655 176.600 0.013 0.000 1.025 2 K CA 1.275 57.573 56.287 0.019 0.000 1.093 2 K CB 0.364 32.869 32.500 0.008 0.000 0.873 2 K HN 0.865 nan 8.250 nan 0.000 0.483 3 G N 2.603 111.437 108.800 0.057 0.000 2.476 3 G HA2 -0.367 3.576 3.960 -0.030 0.000 0.218 3 G HA3 -0.367 3.576 3.960 -0.030 0.000 0.218 3 G C 1.338 176.311 174.900 0.121 0.000 1.164 3 G CA 1.527 46.680 45.100 0.089 0.000 0.768 3 G HN 0.846 nan 8.290 nan 0.000 0.560 4 T N -0.158 114.493 114.554 0.160 0.000 2.833 4 T HA -0.049 4.283 4.350 -0.030 0.000 0.269 4 T C 2.248 177.097 174.700 0.248 0.000 1.054 4 T CA 1.116 63.393 62.100 0.295 0.000 1.135 4 T CB -0.139 68.972 68.868 0.406 0.000 0.869 4 T HN 0.118 nan 8.240 nan 0.000 0.466 5 I N 1.267 121.852 120.570 0.025 0.000 2.286 5 I HA -0.029 4.123 4.170 -0.030 0.000 0.245 5 I C 2.699 178.392 176.117 -0.707 0.000 1.104 5 I CA 0.511 61.648 61.300 -0.272 0.000 1.397 5 I CB -1.388 36.413 38.000 -0.330 0.000 1.072 5 I HN 0.187 nan 8.210 nan 0.000 0.417 6 V N 1.563 121.190 119.914 -0.478 0.000 2.490 6 V HA -0.187 3.916 4.120 -0.030 0.000 0.250 6 V C 2.711 178.804 176.094 -0.002 0.000 1.061 6 V CA 1.903 64.034 62.300 -0.282 0.000 1.064 6 V CB -1.458 30.442 31.823 0.130 0.000 0.670 6 V HN 0.509 nan 8.190 nan 0.000 0.461 7 G N 0.474 109.345 108.800 0.118 0.000 2.440 7 G HA2 -0.315 3.627 3.960 -0.030 0.000 0.218 7 G HA3 -0.315 3.627 3.960 -0.030 0.000 0.218 7 G C 1.798 176.699 174.900 0.001 0.000 1.154 7 G CA 1.762 47.038 45.100 0.295 0.000 0.767 7 G HN 0.584 nan 8.290 nan 0.000 0.552 8 T N -2.485 111.842 114.554 -0.378 0.000 2.821 8 T HA -0.158 4.175 4.350 -0.030 0.000 0.267 8 T C 2.028 176.560 174.700 -0.281 0.000 1.046 8 T CA 1.285 62.923 62.100 -0.770 0.000 1.139 8 T CB -0.363 67.989 68.868 -0.859 0.000 0.871 8 T HN 0.343 nan 8.240 nan 0.000 0.454 9 W N 1.422 122.627 121.300 -0.157 0.000 2.363 9 W HA 0.157 4.794 4.660 -0.040 0.000 0.296 9 W C 2.227 178.679 176.519 -0.112 0.000 1.212 9 W CA -0.696 56.606 57.345 -0.071 0.000 1.260 9 W CB -1.075 28.442 29.460 0.096 0.000 1.131 9 W HN 0.236 nan 8.180 nan 0.000 0.530 10 I N 0.686 121.333 120.570 0.129 0.000 2.226 10 I HA -0.256 3.897 4.170 -0.030 0.000 0.245 10 I C 2.315 178.436 176.117 0.006 0.000 1.100 10 I CA 1.497 62.808 61.300 0.017 0.000 1.374 10 I CB -1.644 36.380 38.000 0.040 0.000 1.057 10 I HN -0.064 nan 8.210 nan 0.000 0.413 11 K N 1.307 121.720 120.400 0.022 0.000 2.026 11 K HA -0.135 4.167 4.320 -0.030 0.000 0.208 11 K C 2.018 178.589 176.600 -0.049 0.000 1.048 11 K CA 2.030 58.329 56.287 0.019 0.000 0.929 11 K CB -0.735 31.782 32.500 0.029 0.000 0.713 11 K HN 0.214 nan 8.250 nan 0.000 0.439 12 T N 1.344 115.847 114.554 -0.086 0.000 2.788 12 T HA -0.061 4.272 4.350 -0.030 0.000 0.268 12 T C 1.694 176.314 174.700 -0.133 0.000 1.044 12 T CA 1.424 63.465 62.100 -0.098 0.000 1.139 12 T CB -0.178 68.656 68.868 -0.056 0.000 0.867 12 T HN 0.128 nan 8.240 nan 0.000 0.454 13 L N 0.278 121.427 121.223 -0.122 0.000 2.141 13 L HA -0.053 4.270 4.340 -0.030 0.000 0.209 13 L C 2.851 179.647 176.870 -0.124 0.000 1.094 13 L CA 1.249 56.000 54.840 -0.147 0.000 0.763 13 L CB -0.390 41.553 42.059 -0.194 0.000 0.908 13 L HN 0.164 nan 8.230 nan 0.000 0.437 14 R N -0.211 120.236 120.500 -0.089 0.000 2.092 14 R HA -0.139 4.183 4.340 -0.030 0.000 0.231 14 R C 1.837 178.081 176.300 -0.094 0.000 1.119 14 R CA 1.372 57.435 56.100 -0.061 0.000 0.970 14 R CB -0.318 29.969 30.300 -0.021 0.000 0.864 14 R HN 0.345 nan 8.270 nan 0.000 0.440 15 D N 0.678 121.008 120.400 -0.116 0.000 2.144 15 D HA -0.121 4.501 4.640 -0.030 0.000 0.199 15 D C 1.937 178.105 176.300 -0.220 0.000 0.984 15 D CA 1.076 54.998 54.000 -0.130 0.000 0.834 15 D CB -0.012 40.719 40.800 -0.113 0.000 0.955 15 D HN 0.190 nan 8.370 nan 0.000 0.465 16 L N -1.176 119.816 121.223 -0.384 0.000 2.102 16 L HA -0.077 4.245 4.340 -0.030 0.000 0.202 16 L C 1.559 177.959 176.870 -0.783 0.000 1.076 16 L CA 0.926 55.331 54.840 -0.725 0.000 0.761 16 L CB -0.098 41.206 42.059 -1.259 0.000 0.921 16 L HN 0.071 nan 8.230 nan 0.000 0.444 17 Y N -1.048 119.191 120.300 -0.102 0.000 2.453 17 Y HA 0.480 5.007 4.550 -0.038 0.000 0.247 17 Y C 0.996 176.845 175.900 -0.084 0.000 1.124 17 Y CA -0.052 57.987 58.100 -0.101 0.000 1.243 17 Y CB 0.840 39.217 38.460 -0.140 0.000 1.213 17 Y HN 0.102 nan 8.280 nan 0.000 0.523 18 G N 0.984 109.790 108.800 0.011 0.000 2.663 18 G HA2 -0.254 3.688 3.960 -0.030 0.000 0.686 18 G HA3 -0.254 3.688 3.960 -0.030 0.000 0.686 18 G C -0.321 174.577 174.900 -0.003 0.000 1.246 18 G CA -0.271 44.830 45.100 0.001 0.000 0.795 18 G HN 0.358 nan 8.290 nan 0.000 0.627 19 N N 0.017 118.713 118.700 -0.006 0.000 2.223 19 N HA -0.062 4.660 4.740 -0.030 0.000 0.185 19 N C 1.525 177.029 175.510 -0.010 0.000 1.016 19 N CA 1.418 54.465 53.050 -0.006 0.000 0.863 19 N CB 0.001 38.490 38.487 0.003 0.000 0.983 19 N HN 0.554 nan 8.380 nan 0.000 0.429 20 D N 0.387 120.781 120.400 -0.010 0.000 2.084 20 D HA -0.094 4.528 4.640 -0.030 0.000 0.194 20 D C 2.096 178.377 176.300 -0.031 0.000 0.990 20 D CA 0.743 54.734 54.000 -0.016 0.000 0.826 20 D CB -0.549 40.243 40.800 -0.013 0.000 0.971 20 D HN -0.004 nan 8.370 nan 0.000 0.453 21 V N 0.642 120.536 119.914 -0.034 0.000 2.287 21 V HA -0.222 3.880 4.120 -0.030 0.000 0.248 21 V C 2.617 178.657 176.094 -0.090 0.000 1.053 21 V CA 1.187 63.449 62.300 -0.065 0.000 1.027 21 V CB -0.463 31.322 31.823 -0.062 0.000 0.646 21 V HN 0.061 nan 8.190 nan 0.000 0.447 22 V N 0.041 119.909 119.914 -0.077 0.000 2.307 22 V HA -0.236 3.867 4.120 -0.030 0.000 0.245 22 V C 2.289 178.326 176.094 -0.094 0.000 1.045 22 V CA 2.164 64.398 62.300 -0.110 0.000 1.024 22 V CB -0.742 31.029 31.823 -0.087 0.000 0.651 22 V HN 0.536 nan 8.190 nan 0.000 0.449 23 D N 0.026 120.397 120.400 -0.048 0.000 2.104 23 D HA -0.179 4.444 4.640 -0.030 0.000 0.194 23 D C 2.230 178.513 176.300 -0.029 0.000 0.994 23 D CA 1.433 55.420 54.000 -0.021 0.000 0.830 23 D CB -0.218 40.582 40.800 0.000 0.000 0.959 23 D HN 0.560 nan 8.370 nan 0.000 0.452 24 E N 0.280 120.456 120.200 -0.041 0.000 2.077 24 E HA -0.104 4.229 4.350 -0.030 0.000 0.193 24 E C 2.192 178.757 176.600 -0.058 0.000 0.989 24 E CA 1.002 57.378 56.400 -0.040 0.000 0.800 24 E CB 0.027 29.700 29.700 -0.045 0.000 0.746 24 E HN 0.082 nan 8.360 nan 0.000 0.452 25 S N 0.921 116.561 115.700 -0.098 0.000 2.368 25 S HA -0.085 4.367 4.470 -0.030 0.000 0.224 25 S C 2.018 176.533 174.600 -0.143 0.000 1.029 25 S CA 0.753 58.874 58.200 -0.132 0.000 0.988 25 S CB -0.136 62.946 63.200 -0.197 0.000 0.838 25 S HN 0.186 nan 8.310 nan 0.000 0.462 26 L N 1.139 122.262 121.223 -0.167 0.000 2.141 26 L HA -0.052 4.270 4.340 -0.030 0.000 0.209 26 L C 2.507 179.390 176.870 0.021 0.000 1.094 26 L CA 1.069 55.798 54.840 -0.186 0.000 0.763 26 L CB -0.388 41.582 42.059 -0.149 0.000 0.908 26 L HN 0.264 nan 8.230 nan 0.000 0.437 27 K N 0.373 120.788 120.400 0.025 0.000 2.097 27 K HA -0.167 4.136 4.320 -0.030 0.000 0.205 27 K C 2.336 178.968 176.600 0.052 0.000 1.050 27 K CA 1.471 57.794 56.287 0.060 0.000 0.938 27 K CB 0.009 32.530 32.500 0.035 0.000 0.718 27 K HN 0.303 nan 8.250 nan 0.000 0.442 28 S N 0.062 115.773 115.700 0.018 0.000 2.469 28 S HA -0.089 4.363 4.470 -0.030 0.000 0.238 28 S C 1.470 176.097 174.600 0.046 0.000 0.998 28 S CA 1.028 59.239 58.200 0.018 0.000 0.957 28 S CB -0.222 62.973 63.200 -0.009 0.000 0.764 28 S HN 0.212 nan 8.310 nan 0.000 0.514 29 V N -3.023 116.937 119.914 0.076 0.000 3.085 29 V HA 0.736 4.838 4.120 -0.030 0.000 0.345 29 V C 1.188 177.417 176.094 0.226 0.000 1.397 29 V CA -0.216 62.168 62.300 0.139 0.000 1.165 29 V CB -0.823 31.087 31.823 0.146 0.000 1.153 29 V HN 0.663 nan 8.190 nan 0.000 0.495 30 G N -0.554 108.355 108.800 0.181 0.000 2.198 30 G HA2 -0.309 3.633 3.960 -0.030 0.000 0.260 30 G HA3 -0.309 3.633 3.960 -0.030 0.000 0.260 30 G C -0.272 174.771 174.900 0.238 0.000 1.025 30 G CA 0.306 45.510 45.100 0.172 0.000 0.769 30 G HN 0.654 nan 8.290 nan 0.000 0.507 31 W N 1.297 122.614 121.300 0.030 0.000 2.368 31 W HA 0.549 5.197 4.660 -0.020 0.000 0.316 31 W C 0.626 177.162 176.519 0.028 0.000 1.375 31 W CA -0.354 57.012 57.345 0.034 0.000 1.261 31 W CB 0.459 29.944 29.460 0.041 0.000 1.298 31 W HN 0.221 nan 8.180 nan 0.000 0.539 32 E N 5.429 125.685 120.200 0.092 0.000 2.452 32 E HA 0.053 4.385 4.350 -0.030 0.000 0.261 32 E C -2.082 174.586 176.600 0.113 0.000 0.987 32 E CA -1.408 55.027 56.400 0.058 0.000 0.926 32 E CB -0.416 29.268 29.700 -0.027 0.000 0.934 32 E HN 0.061 nan 8.360 nan 0.000 0.452 33 P HA -0.036 nan 4.420 nan 0.000 0.265 33 P C -0.634 176.717 177.300 0.084 0.000 1.193 33 P CA 0.306 63.465 63.100 0.098 0.000 0.765 33 P CB 0.404 32.143 31.700 0.065 0.000 0.823 34 D N -0.238 120.225 120.400 0.105 0.000 2.837 34 D HA -0.206 4.416 4.640 -0.030 0.000 0.230 34 D C 0.339 176.684 176.300 0.075 0.000 1.152 34 D CA 0.858 54.910 54.000 0.087 0.000 0.736 34 D CB -0.720 40.111 40.800 0.050 0.000 1.084 34 D HN 0.509 nan 8.370 nan 0.000 0.429 35 R N 0.495 121.055 120.500 0.099 0.000 2.585 35 R HA 0.212 4.535 4.340 -0.030 0.000 0.275 35 R C -0.465 175.845 176.300 0.017 0.000 1.018 35 R CA 0.172 56.275 56.100 0.005 0.000 1.072 35 R CB 0.647 30.876 30.300 -0.118 0.000 0.953 35 R HN -0.114 nan 8.270 nan 0.000 0.419 36 V N 7.261 127.153 119.914 -0.036 0.000 2.357 36 V HA 0.303 4.406 4.120 -0.030 0.000 0.284 36 V C 0.282 176.348 176.094 -0.047 0.000 1.018 36 V CA -0.650 61.638 62.300 -0.020 0.000 0.841 36 V CB 1.416 33.219 31.823 -0.032 0.000 0.991 36 V HN 0.660 nan 8.190 nan 0.000 0.437 37 I N 4.580 125.147 120.570 -0.004 0.000 2.428 37 I HA 0.377 4.530 4.170 -0.030 0.000 0.289 37 I C 0.910 177.036 176.117 0.016 0.000 1.019 37 I CA -0.058 61.238 61.300 -0.006 0.000 1.351 37 I CB 1.697 39.738 38.000 0.069 0.000 1.412 37 I HN 0.714 nan 8.210 nan 0.000 0.513 38 T N 2.082 116.637 114.554 0.002 0.000 2.934 38 T HA 0.344 4.677 4.350 -0.030 0.000 0.283 38 T C -1.933 172.792 174.700 0.042 0.000 1.005 38 T CA -1.949 60.158 62.100 0.011 0.000 1.041 38 T CB 1.669 70.534 68.868 -0.005 0.000 1.042 38 T HN 0.291 nan 8.240 nan 0.000 0.505 39 P HA -0.020 nan 4.420 nan 0.000 0.218 39 P C 0.973 178.312 177.300 0.065 0.000 1.146 39 P CA 0.703 63.849 63.100 0.078 0.000 0.813 39 P CB -0.013 31.729 31.700 0.069 0.000 0.778 40 L N -1.728 119.520 121.223 0.042 0.000 2.567 40 L HA 0.129 4.451 4.340 -0.030 0.000 0.225 40 L C 1.045 177.933 176.870 0.029 0.000 1.119 40 L CA 0.506 55.367 54.840 0.034 0.000 0.871 40 L CB -0.734 41.339 42.059 0.023 0.000 1.036 40 L HN -0.047 nan 8.230 nan 0.000 0.459 41 E N 0.247 120.465 120.200 0.029 0.000 2.373 41 E HA 0.067 4.399 4.350 -0.030 0.000 0.267 41 E C -0.641 175.980 176.600 0.036 0.000 1.032 41 E CA -0.025 56.387 56.400 0.021 0.000 0.889 41 E CB 0.688 30.391 29.700 0.005 0.000 0.984 41 E HN -0.054 nan 8.360 nan 0.000 0.425 42 D N 2.845 123.265 120.400 0.034 0.000 2.498 42 D HA 0.362 4.984 4.640 -0.030 0.000 0.247 42 D C -1.200 175.137 176.300 0.062 0.000 1.070 42 D CA -0.519 53.509 54.000 0.048 0.000 0.842 42 D CB 0.940 41.765 40.800 0.041 0.000 1.361 42 D HN 0.283 nan 8.370 nan 0.000 0.484 43 I N 2.397 123.024 120.570 0.095 0.000 2.378 43 I HA 0.149 4.301 4.170 -0.030 0.000 0.291 43 I C 0.277 176.481 176.117 0.144 0.000 0.992 43 I CA -0.957 60.428 61.300 0.142 0.000 1.154 43 I CB 1.638 39.779 38.000 0.235 0.000 1.315 43 I HN 0.292 nan 8.210 nan 0.000 0.448 44 D N 5.439 125.918 120.400 0.132 0.000 2.586 44 D HA -0.122 4.501 4.640 -0.030 0.000 0.234 44 D C 0.762 177.143 176.300 0.134 0.000 1.132 44 D CA 0.514 54.582 54.000 0.113 0.000 0.860 44 D CB 0.936 41.798 40.800 0.103 0.000 1.159 44 D HN 0.456 nan 8.370 nan 0.000 0.490 45 D N 2.781 123.244 120.400 0.104 0.000 2.182 45 D HA -0.189 4.433 4.640 -0.030 0.000 0.201 45 D C 1.340 177.701 176.300 0.101 0.000 0.986 45 D CA 0.999 55.062 54.000 0.105 0.000 0.847 45 D CB -0.009 40.823 40.800 0.053 0.000 0.942 45 D HN 0.589 nan 8.370 nan 0.000 0.467 46 D N 0.163 120.613 120.400 0.084 0.000 2.219 46 D HA -0.129 4.493 4.640 -0.030 0.000 0.205 46 D C 1.845 178.210 176.300 0.108 0.000 0.970 46 D CA 0.789 54.836 54.000 0.078 0.000 0.851 46 D CB 0.138 40.973 40.800 0.059 0.000 0.943 46 D HN 0.203 nan 8.370 nan 0.000 0.488 47 E N -0.767 119.518 120.200 0.141 0.000 2.072 47 E HA -0.118 4.214 4.350 -0.030 0.000 0.191 47 E C 2.038 178.751 176.600 0.189 0.000 0.985 47 E CA 0.780 57.285 56.400 0.175 0.000 0.801 47 E CB 0.164 30.008 29.700 0.240 0.000 0.750 47 E HN 0.113 nan 8.360 nan 0.000 0.452 48 V N 1.146 121.196 119.914 0.226 0.000 2.343 48 V HA -0.263 3.840 4.120 -0.030 0.000 0.247 48 V C 2.539 178.787 176.094 0.256 0.000 1.051 48 V CA 2.149 64.621 62.300 0.287 0.000 1.036 48 V CB -0.601 31.433 31.823 0.351 0.000 0.654 48 V HN 0.288 nan 8.190 nan 0.000 0.451 49 R N 0.044 120.646 120.500 0.171 0.000 2.091 49 R HA -0.190 4.132 4.340 -0.030 0.000 0.238 49 R C 2.501 178.890 176.300 0.148 0.000 1.136 49 R CA 1.778 57.966 56.100 0.146 0.000 0.959 49 R CB -0.168 30.184 30.300 0.086 0.000 0.856 49 R HN 0.403 nan 8.270 nan 0.000 0.437 50 R N -0.015 120.555 120.500 0.116 0.000 2.092 50 R HA -0.013 4.309 4.340 -0.030 0.000 0.231 50 R C 2.292 178.624 176.300 0.053 0.000 1.119 50 R CA 1.452 57.597 56.100 0.076 0.000 0.970 50 R CB -0.203 30.135 30.300 0.064 0.000 0.864 50 R HN 0.284 nan 8.270 nan 0.000 0.440 51 I N -0.340 120.271 120.570 0.070 0.000 2.179 51 I HA -0.275 3.877 4.170 -0.030 0.000 0.242 51 I C 1.571 177.647 176.117 -0.067 0.000 1.088 51 I CA 1.340 62.620 61.300 -0.034 0.000 1.357 51 I CB -0.189 37.770 38.000 -0.070 0.000 1.051 51 I HN 0.070 nan 8.210 nan 0.000 0.409 52 F N 0.873 120.725 119.950 -0.163 0.000 2.293 52 F HA -0.141 4.381 4.527 -0.008 0.000 0.300 52 F C 2.525 178.216 175.800 -0.183 0.000 1.086 52 F CA 1.125 58.977 58.000 -0.246 0.000 1.375 52 F CB -0.810 37.996 39.000 -0.324 0.000 1.045 52 F HN 0.004 nan 8.300 nan 0.000 0.516 53 A N -0.521 122.336 122.820 0.061 0.000 1.930 53 A HA -0.207 4.095 4.320 -0.030 0.000 0.217 53 A C 2.168 179.716 177.584 -0.061 0.000 1.175 53 A CA 1.713 53.754 52.037 0.006 0.000 0.627 53 A CB -0.513 18.502 19.000 0.024 0.000 0.815 53 A HN 0.204 nan 8.150 nan 0.000 0.443 54 K N -0.255 120.096 120.400 -0.083 0.000 2.103 54 K HA -0.001 4.301 4.320 -0.030 0.000 0.204 54 K C 1.671 178.167 176.600 -0.175 0.000 1.052 54 K CA 1.455 57.675 56.287 -0.111 0.000 0.945 54 K CB -0.508 31.929 32.500 -0.104 0.000 0.722 54 K HN 0.195 nan 8.250 nan 0.000 0.443 55 V N 0.238 119.999 119.914 -0.256 0.000 2.343 55 V HA -0.216 3.886 4.120 -0.030 0.000 0.247 55 V C 2.327 178.206 176.094 -0.358 0.000 1.051 55 V CA 2.015 64.096 62.300 -0.366 0.000 1.036 55 V CB -0.605 30.889 31.823 -0.548 0.000 0.654 55 V HN 0.463 nan 8.190 nan 0.000 0.451 56 S N -0.448 115.088 115.700 -0.273 0.000 2.359 56 S HA -0.295 4.157 4.470 -0.030 0.000 0.224 56 S C 2.125 176.626 174.600 -0.166 0.000 1.035 56 S CA 2.173 60.246 58.200 -0.211 0.000 1.018 56 S CB -0.324 62.806 63.200 -0.118 0.000 0.876 56 S HN 0.746 nan 8.310 nan 0.000 0.448 57 E N 0.341 120.463 120.200 -0.130 0.000 2.058 57 E HA -0.219 4.113 4.350 -0.030 0.000 0.194 57 E C 2.004 178.539 176.600 -0.109 0.000 0.997 57 E CA 1.332 57.673 56.400 -0.098 0.000 0.801 57 E CB -0.146 29.508 29.700 -0.077 0.000 0.746 57 E HN 0.538 nan 8.360 nan 0.000 0.450 58 K N -0.467 119.851 120.400 -0.137 0.000 2.155 58 K HA -0.059 4.243 4.320 -0.030 0.000 0.203 58 K C 2.253 178.767 176.600 -0.145 0.000 1.052 58 K CA 1.614 57.823 56.287 -0.129 0.000 0.948 58 K CB 0.021 32.441 32.500 -0.134 0.000 0.728 58 K HN 0.288 nan 8.250 nan 0.000 0.448 59 T N -3.295 111.131 114.554 -0.214 0.000 3.057 59 T HA 0.163 4.495 4.350 -0.030 0.000 0.254 59 T C 1.473 176.081 174.700 -0.154 0.000 1.094 59 T CA 0.475 62.443 62.100 -0.221 0.000 1.088 59 T CB 0.442 69.048 68.868 -0.437 0.000 0.934 59 T HN 0.308 nan 8.240 nan 0.000 0.497 60 G N 1.552 110.269 108.800 -0.139 0.000 2.162 60 G HA2 -0.249 3.693 3.960 -0.030 0.000 0.260 60 G HA3 -0.249 3.693 3.960 -0.030 0.000 0.260 60 G C -0.082 174.764 174.900 -0.089 0.000 0.976 60 G CA 0.248 45.293 45.100 -0.093 0.000 0.655 60 G HN 0.668 nan 8.290 nan 0.000 0.533 61 K N 0.631 120.951 120.400 -0.133 0.000 2.130 61 K HA 0.319 4.622 4.320 -0.030 0.000 0.268 61 K C 0.410 176.958 176.600 -0.087 0.000 0.983 61 K CA -0.778 55.446 56.287 -0.105 0.000 0.893 61 K CB 0.926 33.341 32.500 -0.142 0.000 1.066 61 K HN 0.228 nan 8.250 nan 0.000 0.450 62 N N 1.807 120.485 118.700 -0.037 0.000 2.492 62 N HA -0.059 4.663 4.740 -0.030 0.000 0.260 62 N C 0.893 176.405 175.510 0.004 0.000 1.215 62 N CA 0.081 53.125 53.050 -0.010 0.000 0.923 62 N CB 1.083 39.579 38.487 0.015 0.000 1.092 62 N HN 0.244 nan 8.380 nan 0.000 0.448 63 V N 3.456 123.386 119.914 0.026 0.000 2.380 63 V HA -0.264 3.839 4.120 -0.030 0.000 0.251 63 V C 2.012 178.211 176.094 0.176 0.000 1.063 63 V CA 1.600 63.946 62.300 0.077 0.000 1.055 63 V CB -0.643 31.257 31.823 0.127 0.000 0.657 63 V HN 0.698 nan 8.190 nan 0.000 0.455 64 N N 0.022 118.821 118.700 0.165 0.000 2.188 64 N HA -0.183 4.540 4.740 -0.030 0.000 0.184 64 N C 1.922 177.542 175.510 0.183 0.000 1.018 64 N CA 1.568 54.738 53.050 0.200 0.000 0.858 64 N CB -0.260 38.302 38.487 0.125 0.000 0.989 64 N HN 0.716 nan 8.380 nan 0.000 0.426 65 E N 0.849 121.119 120.200 0.115 0.000 2.106 65 E HA -0.077 4.256 4.350 -0.030 0.000 0.192 65 E C 1.921 178.591 176.600 0.117 0.000 0.984 65 E CA 0.607 57.068 56.400 0.100 0.000 0.806 65 E CB -0.025 29.712 29.700 0.062 0.000 0.750 65 E HN 0.286 nan 8.360 nan 0.000 0.458 66 I N -0.308 120.311 120.570 0.080 0.000 2.179 66 I HA -0.244 3.908 4.170 -0.030 0.000 0.242 66 I C 1.957 178.122 176.117 0.081 0.000 1.088 66 I CA 1.194 62.524 61.300 0.050 0.000 1.357 66 I CB -0.374 37.551 38.000 -0.125 0.000 1.051 66 I HN 0.292 nan 8.210 nan 0.000 0.409 67 W N 0.786 122.161 121.300 0.126 0.000 2.363 67 W HA -0.218 4.436 4.660 -0.011 0.000 0.296 67 W C 2.845 179.435 176.519 0.119 0.000 1.212 67 W CA 0.671 58.055 57.345 0.065 0.000 1.260 67 W CB -0.173 29.249 29.460 -0.063 0.000 1.131 67 W HN 0.006 nan 8.180 nan 0.000 0.530 68 R N 1.122 121.814 120.500 0.320 0.000 2.073 68 R HA -0.151 4.171 4.340 -0.030 0.000 0.234 68 R C 1.734 178.133 176.300 0.165 0.000 1.134 68 R CA 2.042 58.269 56.100 0.212 0.000 0.952 68 R CB -0.701 29.686 30.300 0.145 0.000 0.850 68 R HN 0.212 nan 8.270 nan 0.000 0.433 69 E N -0.716 119.568 120.200 0.140 0.000 2.106 69 E HA -0.119 4.214 4.350 -0.030 0.000 0.192 69 E C 1.918 178.566 176.600 0.079 0.000 0.984 69 E CA 1.357 57.807 56.400 0.083 0.000 0.806 69 E CB -0.012 29.728 29.700 0.067 0.000 0.750 69 E HN 0.112 nan 8.360 nan 0.000 0.458 70 V N 1.050 121.038 119.914 0.124 0.000 2.343 70 V HA -0.186 3.916 4.120 -0.030 0.000 0.247 70 V C 2.355 178.612 176.094 0.272 0.000 1.051 70 V CA 2.003 64.382 62.300 0.132 0.000 1.036 70 V CB -0.891 30.966 31.823 0.055 0.000 0.654 70 V HN 0.406 nan 8.190 nan 0.000 0.451 71 G N -0.238 108.787 108.800 0.375 0.000 2.418 71 G HA2 -0.243 3.700 3.960 -0.030 0.000 0.217 71 G HA3 -0.243 3.700 3.960 -0.030 0.000 0.217 71 G C 1.742 176.693 174.900 0.087 0.000 1.158 71 G CA 0.693 45.910 45.100 0.195 0.000 0.771 71 G HN 0.431 nan 8.290 nan 0.000 0.545 72 R N -0.295 120.253 120.500 0.080 0.000 2.096 72 R HA -0.033 4.290 4.340 -0.030 0.000 0.235 72 R C 2.594 178.924 176.300 0.051 0.000 1.127 72 R CA 1.314 57.445 56.100 0.052 0.000 0.968 72 R CB -0.101 30.222 30.300 0.039 0.000 0.861 72 R HN 0.308 nan 8.270 nan 0.000 0.440 73 Q N -0.386 119.438 119.800 0.040 0.000 2.402 73 Q HA 0.009 4.331 4.340 -0.030 0.000 0.206 73 Q C 1.078 177.075 176.000 -0.005 0.000 0.919 73 Q CA 0.581 56.387 55.803 0.005 0.000 0.923 73 Q CB -0.004 28.710 28.738 -0.040 0.000 1.048 73 Q HN 0.208 nan 8.270 nan 0.000 0.515 74 N N 0.898 119.622 118.700 0.039 0.000 2.459 74 N HA -0.041 4.681 4.740 -0.030 0.000 0.181 74 N C 1.441 176.913 175.510 -0.063 0.000 1.046 74 N CA 0.347 53.370 53.050 -0.045 0.000 0.904 74 N CB 0.105 38.645 38.487 0.089 0.000 0.964 74 N HN 0.093 nan 8.380 nan 0.000 0.444 75 I N 0.746 121.374 120.570 0.096 0.000 2.286 75 I HA -0.224 3.929 4.170 -0.030 0.000 0.248 75 I C 2.187 178.230 176.117 -0.122 0.000 1.115 75 I CA 1.038 62.440 61.300 0.170 0.000 1.392 75 I CB -0.864 37.233 38.000 0.161 0.000 1.065 75 I HN 0.304 nan 8.210 nan 0.000 0.418 76 K N 0.749 121.079 120.400 -0.116 0.000 2.026 76 K HA -0.172 4.130 4.320 -0.030 0.000 0.208 76 K C 2.056 178.557 176.600 -0.166 0.000 1.048 76 K CA 2.006 58.205 56.287 -0.148 0.000 0.929 76 K CB 0.005 32.485 32.500 -0.033 0.000 0.713 76 K HN 0.209 nan 8.250 nan 0.000 0.439 77 T N 0.678 115.126 114.554 -0.176 0.000 2.684 77 T HA -0.131 4.201 4.350 -0.030 0.000 0.267 77 T C 1.558 176.147 174.700 -0.185 0.000 1.036 77 T CA 1.642 63.575 62.100 -0.279 0.000 1.148 77 T CB -0.415 68.172 68.868 -0.468 0.000 0.863 77 T HN 0.224 nan 8.240 nan 0.000 0.436 78 F N 1.855 121.765 119.950 -0.066 0.000 2.126 78 F HA -0.187 4.329 4.527 -0.018 0.000 0.299 78 F C 2.973 178.825 175.800 0.086 0.000 1.096 78 F CA 1.035 59.142 58.000 0.178 0.000 1.255 78 F CB -0.355 38.826 39.000 0.302 0.000 0.997 78 F HN 0.232 nan 8.300 nan 0.000 0.479 79 S N -0.357 115.098 115.700 -0.407 0.000 2.419 79 S HA -0.195 4.257 4.470 -0.030 0.000 0.233 79 S C 1.528 176.029 174.600 -0.164 0.000 1.016 79 S CA 1.427 59.054 58.200 -0.955 0.000 0.974 79 S CB -0.440 61.880 63.200 -1.466 0.000 0.786 79 S HN 0.514 nan 8.310 nan 0.000 0.492 80 E N -0.529 119.702 120.200 0.050 0.000 2.140 80 E HA 0.034 4.366 4.350 -0.030 0.000 0.191 80 E C 1.466 178.288 176.600 0.370 0.000 0.973 80 E CA 0.718 57.243 56.400 0.208 0.000 0.829 80 E CB -0.091 29.761 29.700 0.253 0.000 0.781 80 E HN 0.647 nan 8.360 nan 0.000 0.466 81 W N -0.427 120.942 121.300 0.115 0.000 2.576 81 W HA 0.132 4.770 4.660 -0.037 0.000 0.275 81 W C 0.462 176.868 176.519 -0.188 0.000 1.241 81 W CA 0.143 57.476 57.345 -0.020 0.000 1.328 81 W CB 0.090 29.582 29.460 0.053 0.000 1.092 81 W HN -0.085 nan 8.180 nan 0.000 0.586 82 F N 1.143 121.407 119.950 0.524 0.000 2.597 82 F HA 0.295 4.802 4.527 -0.034 0.000 0.336 82 F C -1.362 174.786 175.800 0.580 0.000 1.432 82 F CA -2.279 56.049 58.000 0.546 0.000 1.120 82 F CB 0.109 39.467 39.000 0.596 0.000 1.253 82 F HN -0.278 nan 8.300 nan 0.000 0.546 83 P HA -0.234 nan 4.420 nan 0.000 0.217 83 P C 1.712 179.267 177.300 0.426 0.000 1.148 83 P CA 1.770 65.111 63.100 0.401 0.000 0.828 83 P CB 0.143 31.972 31.700 0.216 0.000 0.783 84 S N -1.286 114.589 115.700 0.292 0.000 2.442 84 S HA -0.179 4.273 4.470 -0.030 0.000 0.236 84 S C 1.844 176.473 174.600 0.048 0.000 1.007 84 S CA 0.705 58.962 58.200 0.096 0.000 0.965 84 S CB -1.641 61.508 63.200 -0.085 0.000 0.773 84 S HN 0.151 nan 8.310 nan 0.000 0.504 85 Y N 0.001 120.484 120.300 0.304 0.000 2.546 85 Y HA 0.326 4.858 4.550 -0.030 0.000 0.287 85 Y C 1.256 177.197 175.900 0.068 0.000 1.158 85 Y CA 0.138 58.321 58.100 0.138 0.000 1.307 85 Y CB -0.241 38.222 38.460 0.006 0.000 1.036 85 Y HN 0.312 nan 8.280 nan 0.000 0.532 86 F N -1.145 119.041 119.950 0.394 0.000 2.592 86 F HA 0.379 4.890 4.527 -0.027 0.000 0.280 86 F C 1.605 177.577 175.800 0.287 0.000 1.083 86 F CA -0.253 57.951 58.000 0.339 0.000 1.365 86 F CB -0.485 38.607 39.000 0.153 0.000 1.100 86 F HN -0.229 nan 8.300 nan 0.000 0.633 87 A N 0.842 123.894 122.820 0.387 0.000 2.584 87 A HA 0.313 4.615 4.320 -0.030 0.000 0.239 87 A C 1.531 179.245 177.584 0.218 0.000 1.043 87 A CA 0.664 52.851 52.037 0.250 0.000 0.756 87 A CB -1.005 18.101 19.000 0.176 0.000 0.963 87 A HN 0.991 nan 8.150 nan 0.000 0.511 88 G N 2.405 111.315 108.800 0.183 0.000 2.390 88 G HA2 -0.254 3.688 3.960 -0.030 0.000 0.299 88 G HA3 -0.254 3.688 3.960 -0.030 0.000 0.299 88 G C 0.239 175.250 174.900 0.184 0.000 1.002 88 G CA 1.065 46.258 45.100 0.154 0.000 0.979 88 G HN 1.000 nan 8.290 nan 0.000 0.513 89 R N -0.959 119.710 120.500 0.282 0.000 2.795 89 R HA 0.569 4.891 4.340 -0.030 0.000 0.275 89 R C 0.293 176.794 176.300 0.336 0.000 0.981 89 R CA -1.066 55.208 56.100 0.289 0.000 0.917 89 R CB 1.636 32.145 30.300 0.347 0.000 1.202 89 R HN 0.206 nan 8.270 nan 0.000 0.469 90 R N 1.125 121.698 120.500 0.123 0.000 2.596 90 R HA 0.181 4.503 4.340 -0.030 0.000 0.267 90 R C 1.131 177.247 176.300 -0.306 0.000 1.026 90 R CA -0.710 55.398 56.100 0.015 0.000 1.087 90 R CB 0.869 31.143 30.300 -0.044 0.000 1.132 90 R HN 0.367 nan 8.270 nan 0.000 0.531 91 L N 2.394 123.353 121.223 -0.439 0.000 2.043 91 L HA -0.179 4.143 4.340 -0.030 0.000 0.212 91 L C 2.096 178.881 176.870 -0.143 0.000 1.075 91 L CA 1.730 56.221 54.840 -0.582 0.000 0.752 91 L CB -0.577 41.408 42.059 -0.124 0.000 0.891 91 L HN 0.547 nan 8.230 nan 0.000 0.432 92 V N 0.311 120.172 119.914 -0.089 0.000 2.407 92 V HA -0.289 3.814 4.120 -0.030 0.000 0.248 92 V C 2.347 178.426 176.094 -0.026 0.000 1.055 92 V CA 2.268 64.517 62.300 -0.084 0.000 1.049 92 V CB -0.599 30.905 31.823 -0.532 0.000 0.662 92 V HN 0.660 nan 8.190 nan 0.000 0.455 93 N N -0.423 118.246 118.700 -0.052 0.000 2.142 93 N HA -0.175 4.547 4.740 -0.030 0.000 0.186 93 N C 1.819 177.347 175.510 0.031 0.000 1.023 93 N CA 1.917 54.972 53.050 0.008 0.000 0.852 93 N CB -0.479 38.022 38.487 0.023 0.000 0.998 93 N HN 0.596 nan 8.380 nan 0.000 0.424 94 F N 2.437 122.285 119.950 -0.169 0.000 2.069 94 F HA -0.100 4.409 4.527 -0.030 0.000 0.298 94 F C 2.247 177.983 175.800 -0.107 0.000 1.113 94 F CA 1.197 59.093 58.000 -0.173 0.000 1.214 94 F CB -0.521 38.244 39.000 -0.391 0.000 0.978 94 F HN -0.102 nan 8.300 nan 0.000 0.474 95 L N -0.349 120.850 121.223 -0.040 0.000 2.046 95 L HA -0.278 4.045 4.340 -0.030 0.000 0.208 95 L C 2.541 179.363 176.870 -0.080 0.000 1.077 95 L CA 1.635 56.426 54.840 -0.081 0.000 0.747 95 L CB -0.674 41.428 42.059 0.071 0.000 0.896 95 L HN 0.248 nan 8.230 nan 0.000 0.432 96 M N -0.512 119.078 119.600 -0.017 0.000 2.374 96 M HA -0.163 4.299 4.480 -0.030 0.000 0.264 96 M C 2.123 178.399 176.300 -0.039 0.000 1.067 96 M CA 1.390 56.691 55.300 0.000 0.000 1.103 96 M CB -0.180 32.450 32.600 0.050 0.000 1.402 96 M HN 0.414 nan 8.290 nan 0.000 0.444 97 M N -2.122 117.427 119.600 -0.086 0.000 2.502 97 M HA 0.089 4.552 4.480 -0.030 0.000 0.243 97 M C 1.532 177.765 176.300 -0.112 0.000 1.130 97 M CA 0.501 55.754 55.300 -0.078 0.000 1.055 97 M CB -0.073 32.492 32.600 -0.057 0.000 1.457 97 M HN 0.056 nan 8.290 nan 0.000 0.488 98 M N 1.552 121.043 119.600 -0.183 0.000 2.108 98 M HA -0.180 4.282 4.480 -0.030 0.000 0.261 98 M C 1.511 177.822 176.300 0.019 0.000 1.066 98 M CA 1.972 57.191 55.300 -0.135 0.000 1.107 98 M CB -1.368 31.109 32.600 -0.206 0.000 1.356 98 M HN 0.470 nan 8.290 nan 0.000 0.406 99 D N 0.103 120.484 120.400 -0.032 0.000 2.123 99 D HA -0.225 4.398 4.640 -0.030 0.000 0.196 99 D C 1.904 178.222 176.300 0.031 0.000 0.992 99 D CA 1.558 55.549 54.000 -0.014 0.000 0.833 99 D CB 0.109 40.892 40.800 -0.028 0.000 0.954 99 D HN 0.317 nan 8.370 nan 0.000 0.455 100 E N -0.433 119.777 120.200 0.017 0.000 2.106 100 E HA -0.089 4.244 4.350 -0.030 0.000 0.192 100 E C 2.017 178.635 176.600 0.030 0.000 0.984 100 E CA 0.765 57.178 56.400 0.022 0.000 0.806 100 E CB -0.295 29.414 29.700 0.015 0.000 0.750 100 E HN 0.190 nan 8.360 nan 0.000 0.458 101 V N 0.556 120.480 119.914 0.016 0.000 2.343 101 V HA -0.263 3.839 4.120 -0.030 0.000 0.247 101 V C 1.914 177.928 176.094 -0.132 0.000 1.051 101 V CA 2.299 64.562 62.300 -0.062 0.000 1.036 101 V CB -0.684 31.007 31.823 -0.220 0.000 0.654 101 V HN 0.393 nan 8.190 nan 0.000 0.451 102 H N -0.651 118.347 119.070 -0.119 0.000 2.423 102 H HA -0.001 4.537 4.556 -0.030 0.000 0.297 102 H C 2.108 177.412 175.328 -0.039 0.000 1.075 102 H CA 1.295 57.293 56.048 -0.083 0.000 1.342 102 H CB -0.219 29.512 29.762 -0.053 0.000 1.395 102 H HN 0.284 nan 8.280 nan 0.000 0.530 103 L N -0.077 121.192 121.223 0.076 0.000 2.072 103 L HA -0.180 4.142 4.340 -0.030 0.000 0.205 103 L C 2.256 179.142 176.870 0.026 0.000 1.079 103 L CA 1.215 56.082 54.840 0.045 0.000 0.752 103 L CB -0.372 41.707 42.059 0.034 0.000 0.906 103 L HN 0.342 nan 8.230 nan 0.000 0.436 104 Q N 0.037 119.849 119.800 0.019 0.000 2.050 104 Q HA -0.175 4.148 4.340 -0.030 0.000 0.202 104 Q C 2.216 178.228 176.000 0.020 0.000 0.980 104 Q CA 1.313 57.132 55.803 0.026 0.000 0.840 104 Q CB -0.108 28.658 28.738 0.046 0.000 0.898 104 Q HN 0.505 nan 8.270 nan 0.000 0.424 105 L N 0.321 121.531 121.223 -0.021 0.000 2.551 105 L HA -0.045 4.278 4.340 -0.030 0.000 0.228 105 L C 1.775 178.642 176.870 -0.005 0.000 1.153 105 L CA 1.076 55.901 54.840 -0.025 0.000 0.851 105 L CB -0.333 41.646 42.059 -0.133 0.000 0.959 105 L HN 0.374 nan 8.230 nan 0.000 0.451 106 T N -6.287 108.271 114.554 0.006 0.000 3.040 106 T HA 0.102 4.434 4.350 -0.030 0.000 0.266 106 T C 1.528 176.245 174.700 0.027 0.000 1.005 106 T CA -0.415 61.699 62.100 0.022 0.000 0.906 106 T CB 0.330 69.218 68.868 0.033 0.000 1.082 106 T HN 0.038 nan 8.240 nan 0.000 0.531 107 K N 0.849 121.265 120.400 0.027 0.000 2.059 107 K HA 0.005 4.308 4.320 -0.030 0.000 0.212 107 K C 0.984 177.600 176.600 0.026 0.000 1.050 107 K CA 1.285 57.588 56.287 0.026 0.000 0.927 107 K CB -0.167 32.349 32.500 0.027 0.000 0.714 107 K HN 0.275 nan 8.250 nan 0.000 0.447 108 M N 1.170 120.786 119.600 0.028 0.000 3.242 108 M HA 0.244 4.706 4.480 -0.030 0.000 0.250 108 M C -0.679 175.637 176.300 0.026 0.000 1.239 108 M CA 0.192 55.508 55.300 0.026 0.000 1.205 108 M CB -0.266 32.349 32.600 0.026 0.000 1.189 108 M HN 0.025 nan 8.290 nan 0.000 0.531 109 I N 0.420 121.006 120.570 0.026 0.000 2.436 109 I HA 0.272 4.424 4.170 -0.030 0.000 0.289 109 I C 0.486 176.618 176.117 0.024 0.000 1.010 109 I CA -0.829 60.487 61.300 0.027 0.000 1.098 109 I CB 2.252 40.270 38.000 0.031 0.000 1.266 109 I HN 0.152 nan 8.210 nan 0.000 0.434 110 K N 5.010 125.423 120.400 0.021 0.000 2.447 110 K HA 0.189 4.491 4.320 -0.030 0.000 0.281 110 K C 0.749 177.361 176.600 0.019 0.000 1.031 110 K CA 0.736 57.034 56.287 0.019 0.000 1.019 110 K CB 0.341 32.851 32.500 0.016 0.000 0.918 110 K HN 0.929 nan 8.250 nan 0.000 0.476 111 G N 2.717 111.528 108.800 0.018 0.000 2.333 111 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.296 111 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.296 111 G C 0.026 174.938 174.900 0.021 0.000 1.059 111 G CA 0.060 45.170 45.100 0.018 0.000 1.050 111 G HN 0.884 nan 8.290 nan 0.000 0.508 112 A N 0.763 123.598 122.820 0.025 0.000 2.491 112 A HA 0.673 4.976 4.320 -0.030 0.000 0.261 112 A C 1.207 178.810 177.584 0.033 0.000 1.101 112 A CA 1.087 53.142 52.037 0.030 0.000 0.772 112 A CB 0.233 19.251 19.000 0.031 0.000 1.043 112 A HN 1.928 nan 8.150 nan 0.000 0.501 113 T N 1.669 116.243 114.554 0.034 0.000 3.585 113 T HA 0.493 4.825 4.350 -0.030 0.000 0.252 113 T C -2.228 172.497 174.700 0.042 0.000 1.382 113 T CA -1.107 61.012 62.100 0.032 0.000 1.584 113 T CB 0.292 69.161 68.868 0.001 0.000 0.892 113 T HN 0.540 nan 8.240 nan 0.000 0.671 114 P HA 0.403 nan 4.420 nan 0.000 0.274 114 P C -2.629 174.702 177.300 0.051 0.000 1.237 114 P CA -1.364 61.789 63.100 0.088 0.000 0.793 114 P CB 0.391 32.156 31.700 0.109 0.000 0.977 115 P HA 0.217 nan 4.420 nan 0.000 0.278 115 P C -0.315 176.921 177.300 -0.107 0.000 1.238 115 P CA -0.237 62.825 63.100 -0.064 0.000 0.794 115 P CB 0.742 32.470 31.700 0.047 0.000 0.955 116 R N 2.470 122.869 120.500 -0.168 0.000 2.404 116 R HA 0.448 4.770 4.340 -0.030 0.000 0.291 116 R C 0.254 176.467 176.300 -0.145 0.000 1.025 116 R CA -0.631 55.390 56.100 -0.130 0.000 0.991 116 R CB 0.362 30.589 30.300 -0.121 0.000 1.053 116 R HN 0.554 nan 8.270 nan 0.000 0.479 117 L N 3.609 124.776 121.223 -0.095 0.000 3.186 117 L HA 0.408 4.731 4.340 -0.030 0.000 0.317 117 L C 0.044 176.911 176.870 -0.004 0.000 1.296 117 L CA -0.224 54.599 54.840 -0.029 0.000 0.870 117 L CB 0.355 42.382 42.059 -0.053 0.000 1.302 117 L HN 0.446 nan 8.230 nan 0.000 0.590 118 I N 1.756 122.312 120.570 -0.023 0.000 2.741 118 I HA 0.058 4.210 4.170 -0.030 0.000 0.288 118 I C 0.881 177.007 176.117 0.015 0.000 1.192 118 I CA 0.523 61.815 61.300 -0.014 0.000 1.426 118 I CB 0.656 38.637 38.000 -0.031 0.000 1.367 118 I HN 0.320 nan 8.210 nan 0.000 0.563 119 A N 7.957 130.789 122.820 0.019 0.000 2.350 119 A HA 0.777 5.079 4.320 -0.030 0.000 0.324 119 A C -0.603 176.992 177.584 0.017 0.000 1.118 119 A CA -0.714 51.348 52.037 0.043 0.000 0.783 119 A CB 1.170 20.210 19.000 0.067 0.000 1.236 119 A HN 0.757 nan 8.150 nan 0.000 0.457 120 K N 1.868 122.278 120.400 0.016 0.000 2.513 120 K HA 0.626 4.928 4.320 -0.030 0.000 0.251 120 K C -3.308 173.264 176.600 -0.047 0.000 0.939 120 K CA -1.848 54.418 56.287 -0.035 0.000 0.793 120 K CB 2.096 34.572 32.500 -0.040 0.000 1.241 120 K HN 0.257 nan 8.250 nan 0.000 0.431 121 P HA -0.093 nan 4.420 nan 0.000 0.265 121 P C 0.326 177.553 177.300 -0.122 0.000 1.193 121 P CA -0.440 62.502 63.100 -0.264 0.000 0.765 121 P CB 0.823 32.011 31.700 -0.853 0.000 0.823 122 V N -0.011 119.897 119.914 -0.009 0.000 3.398 122 V HA 0.768 4.870 4.120 -0.030 0.000 0.298 122 V C 0.169 176.288 176.094 0.042 0.000 1.496 122 V CA 0.354 62.663 62.300 0.014 0.000 1.044 122 V CB -0.269 31.579 31.823 0.041 0.000 0.880 122 V HN 0.587 nan 8.190 nan 0.000 0.443 123 A N -0.219 122.636 122.820 0.059 0.000 2.544 123 A HA 0.576 4.878 4.320 -0.030 0.000 0.291 123 A C 0.237 177.883 177.584 0.105 0.000 1.055 123 A CA -0.076 52.005 52.037 0.074 0.000 0.651 123 A CB 0.720 19.781 19.000 0.102 0.000 1.296 123 A HN -0.045 nan 8.150 nan 0.000 0.431 124 K N 0.051 120.477 120.400 0.043 0.000 2.211 124 K HA -0.145 4.157 4.320 -0.030 0.000 0.204 124 K C 0.214 176.853 176.600 0.064 0.000 1.047 124 K CA 1.857 58.171 56.287 0.044 0.000 0.935 124 K CB 0.011 32.516 32.500 0.008 0.000 0.728 124 K HN 0.724 nan 8.250 nan 0.000 0.452 125 D N -1.446 119.009 120.400 0.092 0.000 2.571 125 D HA 0.216 4.838 4.640 -0.030 0.000 0.239 125 D C -0.380 176.069 176.300 0.250 0.000 1.267 125 D CA -0.309 53.745 54.000 0.089 0.000 0.823 125 D CB 0.501 41.358 40.800 0.095 0.000 1.056 125 D HN 0.022 nan 8.370 nan 0.000 0.494 126 A N 0.464 123.454 122.820 0.283 0.000 2.612 126 A HA 0.710 5.012 4.320 -0.030 0.000 0.293 126 A C -1.121 176.677 177.584 0.357 0.000 1.075 126 A CA -1.001 51.240 52.037 0.340 0.000 0.680 126 A CB 1.314 20.432 19.000 0.196 0.000 1.279 126 A HN 0.338 nan 8.150 nan 0.000 0.411 127 I N -2.288 118.481 120.570 0.332 0.000 2.969 127 I HA 0.783 4.935 4.170 -0.030 0.000 0.307 127 I C -0.777 175.431 176.117 0.151 0.000 1.149 127 I CA -0.685 60.767 61.300 0.254 0.000 1.008 127 I CB 2.347 40.537 38.000 0.316 0.000 1.232 127 I HN 0.614 nan 8.210 nan 0.000 0.435 128 E N 3.885 124.147 120.200 0.103 0.000 2.158 128 E HA 0.494 4.827 4.350 -0.030 0.000 0.271 128 E C -1.361 175.290 176.600 0.085 0.000 0.911 128 E CA -0.785 55.661 56.400 0.078 0.000 0.767 128 E CB 2.541 32.270 29.700 0.049 0.000 1.120 128 E HN 0.569 nan 8.360 nan 0.000 0.405 129 M N 3.182 122.850 119.600 0.113 0.000 2.243 129 M HA 0.262 4.724 4.480 -0.030 0.000 0.324 129 M C -1.135 175.264 176.300 0.164 0.000 1.031 129 M CA -0.436 54.955 55.300 0.151 0.000 0.949 129 M CB 1.366 34.093 32.600 0.211 0.000 1.615 129 M HN 0.397 nan 8.290 nan 0.000 0.430 130 E N 4.058 124.308 120.200 0.083 0.000 2.129 130 E HA 0.180 4.512 4.350 -0.030 0.000 0.268 130 E C -2.034 174.523 176.600 -0.071 0.000 0.900 130 E CA -0.610 55.793 56.400 0.005 0.000 0.755 130 E CB 1.193 30.877 29.700 -0.028 0.000 1.117 130 E HN 0.681 nan 8.360 nan 0.000 0.410 131 Y N 4.656 124.720 120.300 -0.394 0.000 2.336 131 Y HA 0.407 4.940 4.550 -0.028 0.000 0.335 131 Y C -1.350 174.391 175.900 -0.266 0.000 1.046 131 Y CA -0.314 57.446 58.100 -0.565 0.000 1.198 131 Y CB 0.825 38.492 38.460 -1.321 0.000 1.182 131 Y HN 0.217 nan 8.280 nan 0.000 0.502 132 V N 6.026 125.475 119.914 -0.775 0.000 2.524 132 V HA 0.574 4.676 4.120 -0.030 0.000 0.297 132 V C -0.799 174.926 176.094 -0.614 0.000 1.035 132 V CA -0.522 61.447 62.300 -0.552 0.000 0.867 132 V CB 1.272 32.946 31.823 -0.250 0.000 1.004 132 V HN 0.798 nan 8.190 nan 0.000 0.426 133 S N 3.207 118.583 115.700 -0.540 0.000 2.558 133 S HA 0.394 4.846 4.470 -0.030 0.000 0.277 133 S C 0.207 174.685 174.600 -0.202 0.000 1.143 133 S CA -0.685 57.324 58.200 -0.319 0.000 0.865 133 S CB 2.025 64.974 63.200 -0.419 0.000 1.102 133 S HN 0.685 nan 8.310 nan 0.000 0.454 134 K N 1.507 121.739 120.400 -0.280 0.000 2.365 134 K HA 0.090 4.393 4.320 -0.030 0.000 0.199 134 K C 1.665 178.137 176.600 -0.213 0.000 1.045 134 K CA 0.459 56.535 56.287 -0.353 0.000 0.962 134 K CB -0.010 32.183 32.500 -0.512 0.000 0.759 134 K HN 0.459 nan 8.250 nan 0.000 0.469 135 R N 0.932 121.343 120.500 -0.149 0.000 2.235 135 R HA -0.026 4.297 4.340 -0.030 0.000 0.213 135 R C 0.488 176.689 176.300 -0.166 0.000 1.059 135 R CA 0.275 56.296 56.100 -0.132 0.000 0.997 135 R CB -0.181 30.066 30.300 -0.089 0.000 0.884 135 R HN 0.074 nan 8.270 nan 0.000 0.462 136 K N 1.058 121.389 120.400 -0.114 0.000 3.278 136 K HA -0.179 4.124 4.320 -0.030 0.000 0.270 136 K C -0.577 175.757 176.600 -0.444 0.000 0.955 136 K CA 0.476 56.570 56.287 -0.321 0.000 0.723 136 K CB -0.885 31.340 32.500 -0.457 0.000 1.382 136 K HN 0.210 nan 8.250 nan 0.000 0.461 137 M N 2.135 121.575 119.600 -0.267 0.000 3.590 137 M HA 0.098 4.560 4.480 -0.030 0.000 0.214 137 M C 0.527 176.624 176.300 -0.339 0.000 1.306 137 M CA -0.335 54.714 55.300 -0.418 0.000 1.479 137 M CB 0.113 32.438 32.600 -0.457 0.000 1.083 137 M HN 0.258 nan 8.290 nan 0.000 0.617 138 Y N 0.082 120.198 120.300 -0.307 0.000 2.128 138 Y HA -0.299 4.233 4.550 -0.030 0.000 0.284 138 Y C 2.122 177.983 175.900 -0.065 0.000 1.154 138 Y CA 0.509 58.474 58.100 -0.225 0.000 1.149 138 Y CB -0.018 38.388 38.460 -0.090 0.000 0.976 138 Y HN 0.507 nan 8.280 nan 0.000 0.505 139 D N -0.577 119.904 120.400 0.136 0.000 2.144 139 D HA -0.204 4.418 4.640 -0.030 0.000 0.199 139 D C 1.776 178.180 176.300 0.173 0.000 0.984 139 D CA 1.315 55.404 54.000 0.149 0.000 0.834 139 D CB -0.331 40.576 40.800 0.177 0.000 0.955 139 D HN 0.350 nan 8.370 nan 0.000 0.465 140 Y N 0.946 121.241 120.300 -0.008 0.000 2.163 140 Y HA -0.228 4.302 4.550 -0.033 0.000 0.288 140 Y C 2.094 178.028 175.900 0.057 0.000 1.136 140 Y CA 1.036 59.154 58.100 0.030 0.000 1.147 140 Y CB -0.764 37.595 38.460 -0.168 0.000 0.987 140 Y HN -0.111 nan 8.280 nan 0.000 0.509 141 F N 0.394 120.214 119.950 -0.218 0.000 2.043 141 F HA -0.287 4.222 4.527 -0.030 0.000 0.297 141 F C 1.985 177.674 175.800 -0.186 0.000 1.121 141 F CA 2.127 59.952 58.000 -0.293 0.000 1.199 141 F CB -0.837 37.883 39.000 -0.467 0.000 0.968 141 F HN 0.050 nan 8.300 nan 0.000 0.478 142 L N -0.026 121.096 121.223 -0.168 0.000 2.083 142 L HA -0.138 4.184 4.340 -0.030 0.000 0.209 142 L C 2.809 179.569 176.870 -0.184 0.000 1.083 142 L CA 1.272 55.969 54.840 -0.239 0.000 0.752 142 L CB -1.616 40.417 42.059 -0.044 0.000 0.899 142 L HN 0.398 nan 8.230 nan 0.000 0.433 143 G N 0.141 108.884 108.800 -0.094 0.000 2.418 143 G HA2 -0.196 3.746 3.960 -0.030 0.000 0.217 143 G HA3 -0.196 3.746 3.960 -0.030 0.000 0.217 143 G C 1.638 176.486 174.900 -0.086 0.000 1.158 143 G CA 0.464 45.537 45.100 -0.045 0.000 0.771 143 G HN 0.221 nan 8.290 nan 0.000 0.545 144 L N 0.103 121.211 121.223 -0.191 0.000 2.083 144 L HA -0.014 4.309 4.340 -0.030 0.000 0.209 144 L C 2.832 179.665 176.870 -0.062 0.000 1.083 144 L CA 0.638 55.406 54.840 -0.120 0.000 0.752 144 L CB -0.315 41.622 42.059 -0.203 0.000 0.899 144 L HN 0.200 nan 8.230 nan 0.000 0.433 145 I N -0.305 120.142 120.570 -0.205 0.000 2.226 145 I HA -0.277 3.875 4.170 -0.030 0.000 0.245 145 I C 2.425 178.500 176.117 -0.070 0.000 1.100 145 I CA 1.391 62.587 61.300 -0.173 0.000 1.374 145 I CB -0.293 37.494 38.000 -0.355 0.000 1.057 145 I HN 0.294 nan 8.210 nan 0.000 0.413 146 E N 0.791 120.946 120.200 -0.075 0.000 2.077 146 E HA -0.165 4.167 4.350 -0.030 0.000 0.193 146 E C 2.313 178.934 176.600 0.034 0.000 0.989 146 E CA 1.253 57.638 56.400 -0.026 0.000 0.800 146 E CB -0.389 29.295 29.700 -0.028 0.000 0.746 146 E HN 0.587 nan 8.360 nan 0.000 0.452 147 G N 0.560 109.392 108.800 0.053 0.000 2.432 147 G HA2 -0.247 3.696 3.960 -0.030 0.000 0.219 147 G HA3 -0.247 3.696 3.960 -0.030 0.000 0.219 147 G C 1.673 176.688 174.900 0.191 0.000 1.135 147 G CA 0.785 45.949 45.100 0.107 0.000 0.767 147 G HN 0.138 nan 8.290 nan 0.000 0.550 148 S N 0.315 116.145 115.700 0.216 0.000 2.368 148 S HA -0.114 4.339 4.470 -0.030 0.000 0.224 148 S C 2.579 177.408 174.600 0.382 0.000 1.029 148 S CA 1.326 59.740 58.200 0.357 0.000 0.988 148 S CB -0.270 63.142 63.200 0.352 0.000 0.838 148 S HN 0.458 nan 8.310 nan 0.000 0.462 149 S N 1.393 117.212 115.700 0.199 0.000 2.368 149 S HA -0.150 4.303 4.470 -0.030 0.000 0.225 149 S C 1.895 176.595 174.600 0.167 0.000 1.030 149 S CA 1.622 59.909 58.200 0.146 0.000 0.999 149 S CB -0.265 62.953 63.200 0.030 0.000 0.844 149 S HN 0.498 nan 8.310 nan 0.000 0.459 150 K N -0.677 119.809 120.400 0.144 0.000 2.025 150 K HA -0.095 4.207 4.320 -0.030 0.000 0.207 150 K C 1.951 178.619 176.600 0.113 0.000 1.049 150 K CA 1.584 57.934 56.287 0.105 0.000 0.933 150 K CB -0.449 32.102 32.500 0.085 0.000 0.714 150 K HN 0.448 nan 8.250 nan 0.000 0.438 151 F N 0.343 120.309 119.950 0.026 0.000 2.134 151 F HA -0.117 4.391 4.527 -0.032 0.000 0.299 151 F C 1.356 177.056 175.800 -0.167 0.000 1.097 151 F CA 1.462 59.403 58.000 -0.099 0.000 1.264 151 F CB -0.114 38.787 39.000 -0.163 0.000 1.001 151 F HN -0.024 nan 8.300 nan 0.000 0.479 152 F N 0.642 120.638 119.950 0.077 0.000 2.811 152 F HA 0.141 4.650 4.527 -0.029 0.000 0.301 152 F C 0.996 176.771 175.800 -0.042 0.000 1.151 152 F CA 0.379 58.377 58.000 -0.003 0.000 1.412 152 F CB -0.521 38.540 39.000 0.102 0.000 1.113 152 F HN -0.177 nan 8.300 nan 0.000 0.579 153 K N 1.200 121.653 120.400 0.089 0.000 3.150 153 K HA -0.235 4.067 4.320 -0.030 0.000 0.267 153 K C -0.743 175.909 176.600 0.087 0.000 1.028 153 K CA 0.597 56.910 56.287 0.044 0.000 0.753 153 K CB -1.719 30.767 32.500 -0.023 0.000 1.288 153 K HN 0.444 nan 8.250 nan 0.000 0.473 154 E N 1.017 121.294 120.200 0.129 0.000 2.220 154 E HA 0.156 4.488 4.350 -0.030 0.000 0.256 154 E C -0.819 175.823 176.600 0.069 0.000 0.881 154 E CA -0.530 55.945 56.400 0.125 0.000 0.766 154 E CB 1.409 31.226 29.700 0.196 0.000 1.187 154 E HN 0.151 nan 8.360 nan 0.000 0.419 155 E N 3.184 123.408 120.200 0.040 0.000 2.384 155 E HA 0.215 4.547 4.350 -0.030 0.000 0.266 155 E C -0.036 176.522 176.600 -0.069 0.000 1.012 155 E CA 0.237 56.633 56.400 -0.007 0.000 0.901 155 E CB 0.664 30.364 29.700 0.000 0.000 0.967 155 E HN 0.418 nan 8.360 nan 0.000 0.435 156 I N -1.197 119.293 120.570 -0.133 0.000 3.095 156 I HA 0.556 4.709 4.170 -0.030 0.000 0.310 156 I C -0.676 175.342 176.117 -0.164 0.000 1.196 156 I CA -1.032 60.117 61.300 -0.253 0.000 0.985 156 I CB 2.314 40.043 38.000 -0.452 0.000 1.250 156 I HN 0.355 nan 8.210 nan 0.000 0.446 157 S N 2.220 117.822 115.700 -0.163 0.000 2.513 157 S HA 0.839 5.291 4.470 -0.030 0.000 0.299 157 S C -0.855 173.677 174.600 -0.113 0.000 1.087 157 S CA -0.636 57.503 58.200 -0.101 0.000 1.012 157 S CB 1.898 65.061 63.200 -0.061 0.000 1.044 157 S HN 0.575 nan 8.310 nan 0.000 0.485 158 V N 3.056 122.918 119.914 -0.086 0.000 2.443 158 V HA 0.529 4.631 4.120 -0.030 0.000 0.293 158 V C -0.457 175.610 176.094 -0.044 0.000 1.021 158 V CA -0.612 61.641 62.300 -0.077 0.000 0.848 158 V CB 1.125 32.892 31.823 -0.093 0.000 0.998 158 V HN 1.058 nan 8.190 nan 0.000 0.424 159 E N 2.864 123.046 120.200 -0.029 0.000 2.222 159 E HA 0.598 4.930 4.350 -0.030 0.000 0.267 159 E C -0.647 175.949 176.600 -0.008 0.000 0.884 159 E CA -0.841 55.549 56.400 -0.016 0.000 0.764 159 E CB 2.511 32.205 29.700 -0.009 0.000 1.169 159 E HN 0.637 nan 8.360 nan 0.000 0.413 160 E N 2.601 122.794 120.200 -0.011 0.000 2.290 160 E HA 0.056 4.388 4.350 -0.030 0.000 0.277 160 E C 0.043 176.636 176.600 -0.011 0.000 1.035 160 E CA -0.270 56.122 56.400 -0.015 0.000 0.873 160 E CB 1.201 30.881 29.700 -0.033 0.000 1.029 160 E HN 0.544 nan 8.360 nan 0.000 0.419 161 V N 4.371 124.281 119.914 -0.007 0.000 2.500 161 V HA 0.003 4.106 4.120 -0.030 0.000 0.243 161 V C 0.385 176.471 176.094 -0.013 0.000 1.039 161 V CA 1.479 63.776 62.300 -0.005 0.000 1.053 161 V CB -0.503 31.322 31.823 0.003 0.000 0.695 161 V HN 0.869 nan 8.190 nan 0.000 0.463 162 E N 0.284 120.469 120.200 -0.025 0.000 2.403 162 E HA 0.507 4.840 4.350 -0.030 0.000 0.280 162 E C -1.085 175.483 176.600 -0.054 0.000 1.101 162 E CA -1.083 55.299 56.400 -0.030 0.000 0.856 162 E CB 1.561 31.250 29.700 -0.018 0.000 1.303 162 E HN 0.364 nan 8.360 nan 0.000 0.441 163 R N 0.430 120.902 120.500 -0.047 0.000 2.799 163 R HA 0.918 5.240 4.340 -0.030 0.000 0.270 163 R C -0.722 175.585 176.300 0.012 0.000 1.010 163 R CA -0.558 55.509 56.100 -0.055 0.000 0.916 163 R CB 2.212 32.434 30.300 -0.130 0.000 1.228 163 R HN 0.833 nan 8.270 nan 0.000 0.469 164 G N 0.415 109.253 108.800 0.062 0.000 2.506 164 G HA2 0.437 4.380 3.960 -0.030 0.000 0.292 164 G HA3 0.437 4.380 3.960 -0.030 0.000 0.292 164 G C -1.866 173.098 174.900 0.107 0.000 1.425 164 G CA -0.838 44.305 45.100 0.072 0.000 0.788 164 G HN 0.533 nan 8.290 nan 0.000 0.490 165 E N -0.201 120.047 120.200 0.080 0.000 2.290 165 E HA 0.532 4.864 4.350 -0.030 0.000 0.274 165 E C -1.163 175.477 176.600 0.066 0.000 0.889 165 E CA -0.807 55.642 56.400 0.081 0.000 0.760 165 E CB 2.975 32.714 29.700 0.065 0.000 1.206 165 E HN 0.502 nan 8.360 nan 0.000 0.419 166 K N 2.801 123.256 120.400 0.090 0.000 2.550 166 K HA 0.152 4.454 4.320 -0.030 0.000 0.252 166 K C -1.193 175.499 176.600 0.154 0.000 0.943 166 K CA -0.443 55.893 56.287 0.083 0.000 0.806 166 K CB 1.120 33.646 32.500 0.044 0.000 1.289 166 K HN 0.496 nan 8.250 nan 0.000 0.435 167 D N 3.015 123.486 120.400 0.119 0.000 2.811 167 D HA -0.209 4.413 4.640 -0.030 0.000 0.231 167 D C 0.666 177.072 176.300 0.177 0.000 1.157 167 D CA 1.976 56.070 54.000 0.157 0.000 0.716 167 D CB -1.058 39.859 40.800 0.195 0.000 1.077 167 D HN 1.116 nan 8.370 nan 0.000 0.428 168 G N -1.264 107.573 108.800 0.062 0.000 2.225 168 G HA2 -0.334 3.608 3.960 -0.030 0.000 0.254 168 G HA3 -0.334 3.608 3.960 -0.030 0.000 0.254 168 G C 0.154 174.933 174.900 -0.202 0.000 0.988 168 G CA 0.180 45.218 45.100 -0.102 0.000 0.625 168 G HN 0.362 nan 8.290 nan 0.000 0.527 169 F N 2.267 122.183 119.950 -0.056 0.000 2.410 169 F HA 0.689 5.198 4.527 -0.029 0.000 0.349 169 F C 0.793 176.557 175.800 -0.060 0.000 1.117 169 F CA -0.570 57.383 58.000 -0.078 0.000 1.104 169 F CB 1.974 40.921 39.000 -0.089 0.000 1.122 169 F HN -0.014 nan 8.300 nan 0.000 0.483 170 S N 3.655 119.404 115.700 0.082 0.000 2.578 170 S HA 0.726 5.179 4.470 -0.030 0.000 0.283 170 S C -0.230 174.460 174.600 0.150 0.000 1.195 170 S CA -0.820 57.454 58.200 0.123 0.000 1.050 170 S CB 1.214 64.441 63.200 0.045 0.000 1.012 170 S HN 0.520 nan 8.310 nan 0.000 0.511 171 R N 1.432 122.059 120.500 0.213 0.000 2.686 171 R HA 0.602 4.925 4.340 -0.030 0.000 0.283 171 R C -1.527 174.818 176.300 0.075 0.000 0.978 171 R CA -0.675 55.484 56.100 0.099 0.000 0.897 171 R CB 1.687 31.991 30.300 0.007 0.000 1.192 171 R HN 0.442 nan 8.270 nan 0.000 0.457 172 L N 2.570 123.781 121.223 -0.021 0.000 2.491 172 L HA 0.434 4.756 4.340 -0.030 0.000 0.267 172 L C -1.325 175.481 176.870 -0.107 0.000 0.971 172 L CA -0.555 54.160 54.840 -0.209 0.000 0.857 172 L CB 1.678 43.435 42.059 -0.503 0.000 1.226 172 L HN 0.583 nan 8.230 nan 0.000 0.408 173 K N 4.772 125.139 120.400 -0.056 0.000 2.235 173 K HA 0.668 4.970 4.320 -0.030 0.000 0.266 173 K C -1.065 175.556 176.600 0.036 0.000 0.980 173 K CA -0.544 55.747 56.287 0.007 0.000 0.849 173 K CB 1.731 34.228 32.500 -0.004 0.000 1.098 173 K HN 0.450 nan 8.250 nan 0.000 0.445 174 V N 0.937 120.909 119.914 0.095 0.000 2.914 174 V HA 0.626 4.728 4.120 -0.030 0.000 0.314 174 V C -0.928 175.201 176.094 0.057 0.000 1.084 174 V CA -1.219 61.126 62.300 0.074 0.000 0.963 174 V CB 1.720 33.605 31.823 0.103 0.000 1.025 174 V HN 0.854 nan 8.190 nan 0.000 0.432 175 R N 2.608 123.125 120.500 0.029 0.000 2.295 175 R HA 0.706 5.028 4.340 -0.030 0.000 0.324 175 R C -1.173 175.127 176.300 -0.001 0.000 0.968 175 R CA -0.629 55.488 56.100 0.029 0.000 0.837 175 R CB 1.124 31.439 30.300 0.026 0.000 1.133 175 R HN 0.879 nan 8.270 nan 0.000 0.450 176 I N 4.713 125.282 120.570 -0.000 0.000 2.328 176 I HA 0.260 4.412 4.170 -0.030 0.000 0.287 176 I C -0.122 175.935 176.117 -0.101 0.000 1.012 176 I CA -0.479 60.756 61.300 -0.109 0.000 1.195 176 I CB 1.497 39.404 38.000 -0.156 0.000 1.350 176 I HN 0.405 nan 8.210 nan 0.000 0.464 177 K N 6.887 127.200 120.400 -0.144 0.000 2.235 177 K HA 0.520 4.823 4.320 -0.030 0.000 0.266 177 K C -1.198 175.318 176.600 -0.139 0.000 0.980 177 K CA -0.514 55.756 56.287 -0.028 0.000 0.849 177 K CB 0.998 33.504 32.500 0.011 0.000 1.098 177 K HN 0.223 nan 8.250 nan 0.000 0.445 178 F N 2.768 122.703 119.950 -0.026 0.000 2.377 178 F HA 0.285 4.794 4.527 -0.029 0.000 0.328 178 F C 1.592 177.374 175.800 -0.030 0.000 1.094 178 F CA -0.720 57.256 58.000 -0.040 0.000 1.093 178 F CB 0.932 39.884 39.000 -0.080 0.000 1.214 178 F HN 0.462 nan 8.300 nan 0.000 0.518 179 K N 0.697 121.182 120.400 0.142 0.000 2.057 179 K HA -0.049 4.253 4.320 -0.030 0.000 0.207 179 K C 0.089 176.733 176.600 0.073 0.000 1.049 179 K CA 1.151 57.486 56.287 0.079 0.000 0.931 179 K CB -0.252 32.280 32.500 0.053 0.000 0.714 179 K HN 0.559 nan 8.250 nan 0.000 0.440 180 N N 0.782 119.528 118.700 0.077 0.000 2.430 180 N HA 0.288 5.010 4.740 -0.030 0.000 0.298 180 N C -2.648 172.851 175.510 -0.019 0.000 1.130 180 N CA -1.646 51.417 53.050 0.023 0.000 0.894 180 N CB 1.031 39.519 38.487 0.002 0.000 1.209 180 N HN -0.152 nan 8.380 nan 0.000 0.503 181 P HA 0.001 nan 4.420 nan 0.000 0.269 181 P C 0.790 177.941 177.300 -0.250 0.000 1.209 181 P CA -0.139 62.898 63.100 -0.107 0.000 0.776 181 P CB 0.712 32.379 31.700 -0.056 0.000 0.876 182 V N -1.808 117.834 119.914 -0.453 0.000 3.451 182 V HA 0.452 4.554 4.120 -0.030 0.000 0.288 182 V C -0.127 175.489 176.094 -0.797 0.000 1.502 182 V CA 0.191 62.044 62.300 -0.745 0.000 1.026 182 V CB -0.855 30.203 31.823 -1.275 0.000 0.840 182 V HN 0.237 nan 8.190 nan 0.000 0.437 183 F N 1.432 121.266 119.950 -0.193 0.000 2.620 183 F HA 0.825 5.334 4.527 -0.030 0.000 0.320 183 F C -0.120 175.568 175.800 -0.187 0.000 1.069 183 F CA -0.757 57.129 58.000 -0.190 0.000 0.953 183 F CB 2.042 40.907 39.000 -0.225 0.000 1.322 183 F HN 0.208 nan 8.300 nan 0.000 0.479 184 E N 0.186 120.412 120.200 0.043 0.000 2.366 184 E HA 0.363 4.695 4.350 -0.030 0.000 0.278 184 E C -2.130 174.427 176.600 -0.073 0.000 0.923 184 E CA -0.967 55.417 56.400 -0.028 0.000 0.761 184 E CB 1.762 31.482 29.700 0.034 0.000 1.231 184 E HN 0.510 nan 8.360 nan 0.000 0.443 185 Y N 1.539 121.861 120.300 0.036 0.000 2.511 185 Y HA 0.254 4.787 4.550 -0.029 0.000 0.332 185 Y C 0.326 176.230 175.900 0.006 0.000 1.177 185 Y CA 0.272 58.379 58.100 0.011 0.000 1.422 185 Y CB 0.864 39.327 38.460 0.006 0.000 1.271 185 Y HN 0.281 nan 8.280 nan 0.000 0.550 186 K N 2.941 123.426 120.400 0.142 0.000 2.501 186 K HA 0.293 4.596 4.320 -0.030 0.000 0.252 186 K C -1.067 175.570 176.600 0.062 0.000 0.934 186 K CA -1.222 55.113 56.287 0.080 0.000 0.797 186 K CB 2.191 34.716 32.500 0.042 0.000 1.270 186 K HN 0.493 nan 8.250 nan 0.000 0.431 187 K N 2.395 122.822 120.400 0.045 0.000 2.511 187 K HA -0.079 4.223 4.320 -0.030 0.000 0.280 187 K C 0.329 176.940 176.600 0.018 0.000 1.008 187 K CA 0.440 56.745 56.287 0.029 0.000 1.050 187 K CB -0.092 32.419 32.500 0.019 0.000 0.889 187 K HN 0.662 nan 8.250 nan 0.000 0.484 188 N N 0.000 118.708 118.700 0.014 0.000 1.763 188 N HA 0.000 4.722 4.740 -0.030 0.000 0.220 188 N CA 0.000 53.053 53.050 0.004 0.000 0.885 188 N CB 0.000 38.488 38.487 0.002 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667