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 1j3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYKEPFGVK LDFETGIIEN AKKSVRRLSD MKGYFIDEEA WKKMVEEGDP DATA SEQUENCE VVYEVYAIEQ EEKEGDLNFA TTVLYPGKVG NEFFMTKGHY HSKIDRAEVY DATA SEQUENCE FALKGKGGML LQTPEGEARF IEMEPGTIVY VPPYWAHRTI NTGDKPFIFL DATA SEQUENCE ALYPADAGHD YGTIAEKGFS KIVVEENGKV VVKDNPK 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 0.000 176.115 176.300 -0.308 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.181 0.000 1.302 2 K N 2.073 122.349 120.400 -0.206 0.000 2.154 2 K HA 0.450 4.771 4.320 0.002 0.000 0.264 2 K C -1.496 174.980 176.600 -0.206 0.000 1.008 2 K CA -0.342 55.836 56.287 -0.181 0.000 0.937 2 K CB 0.651 33.118 32.500 -0.055 0.000 1.002 2 K HN 0.567 nan 8.250 nan 0.000 0.469 3 Y N 1.768 122.078 120.300 0.017 0.000 2.328 3 Y HA 0.167 4.719 4.550 0.002 0.000 0.337 3 Y C 0.429 176.344 175.900 0.026 0.000 1.008 3 Y CA -0.561 57.550 58.100 0.017 0.000 1.129 3 Y CB 0.930 39.398 38.460 0.013 0.000 1.185 3 Y HN 0.257 nan 8.280 nan 0.000 0.476 4 K N 2.758 123.273 120.400 0.191 0.000 2.414 4 K HA 0.061 4.382 4.320 0.002 0.000 0.272 4 K C -0.155 176.527 176.600 0.137 0.000 0.993 4 K CA -0.351 56.020 56.287 0.139 0.000 0.964 4 K CB 0.554 33.127 32.500 0.122 0.000 0.925 4 K HN 0.554 nan 8.250 nan 0.000 0.487 5 E N 3.545 123.830 120.200 0.142 0.000 2.313 5 E HA 0.173 4.524 4.350 0.002 0.000 0.276 5 E C -1.895 174.795 176.600 0.149 0.000 1.031 5 E CA -1.720 54.760 56.400 0.134 0.000 0.857 5 E CB 0.611 30.393 29.700 0.138 0.000 1.040 5 E HN 0.439 nan 8.360 nan 0.000 0.408 6 P HA 0.335 nan 4.420 nan 0.000 0.276 6 P C -0.691 176.656 177.300 0.078 0.000 1.244 6 P CA -0.272 62.802 63.100 -0.044 0.000 0.801 6 P CB 0.429 32.089 31.700 -0.067 0.000 1.006 7 F N -2.530 117.437 119.950 0.028 0.000 2.713 7 F HA 0.719 5.247 4.527 0.002 0.000 0.311 7 F C -0.963 174.853 175.800 0.027 0.000 1.141 7 F CA -1.243 56.775 58.000 0.030 0.000 0.939 7 F CB 0.968 39.994 39.000 0.043 0.000 1.325 7 F HN 0.449 nan 8.300 nan 0.000 0.453 8 G N 0.853 109.856 108.800 0.338 0.000 2.530 8 G HA2 0.668 4.629 3.960 0.002 0.000 0.316 8 G HA3 0.668 4.629 3.960 0.002 0.000 0.316 8 G C -1.619 173.442 174.900 0.268 0.000 1.298 8 G CA -0.852 44.374 45.100 0.211 0.000 0.948 8 G HN 1.384 nan 8.290 nan 0.000 0.486 9 V N -0.586 119.478 119.914 0.250 0.000 2.823 9 V HA 0.708 4.829 4.120 0.002 0.000 0.312 9 V C -0.407 175.736 176.094 0.081 0.000 1.072 9 V CA -1.567 60.840 62.300 0.179 0.000 0.937 9 V CB 2.067 34.045 31.823 0.258 0.000 1.013 9 V HN 0.591 nan 8.190 nan 0.000 0.430 10 K N 3.448 123.863 120.400 0.025 0.000 2.227 10 K HA 0.501 4.822 4.320 0.002 0.000 0.280 10 K C -1.166 175.381 176.600 -0.088 0.000 1.041 10 K CA -0.442 55.823 56.287 -0.037 0.000 0.905 10 K CB 1.421 33.898 32.500 -0.037 0.000 1.068 10 K HN 0.948 nan 8.250 nan 0.000 0.470 11 L N 4.113 125.230 121.223 -0.176 0.000 2.282 11 L HA 0.285 4.626 4.340 0.002 0.000 0.288 11 L C -0.326 176.304 176.870 -0.400 0.000 1.033 11 L CA -0.521 54.160 54.840 -0.264 0.000 0.807 11 L CB 1.195 43.072 42.059 -0.303 0.000 1.209 11 L HN 0.573 nan 8.230 nan 0.000 0.423 12 D N 4.021 124.245 120.400 -0.293 0.000 2.339 12 D HA 0.061 4.702 4.640 0.002 0.000 0.241 12 D C 0.814 176.991 176.300 -0.205 0.000 1.183 12 D CA -0.084 53.784 54.000 -0.219 0.000 0.859 12 D CB 0.860 41.579 40.800 -0.136 0.000 1.067 12 D HN 0.465 nan 8.370 nan 0.000 0.484 13 F N 1.963 121.888 119.950 -0.042 0.000 2.250 13 F HA -0.117 4.411 4.527 0.001 0.000 0.301 13 F C 2.252 178.024 175.800 -0.047 0.000 1.077 13 F CA 0.780 58.752 58.000 -0.048 0.000 1.348 13 F CB 0.106 39.084 39.000 -0.037 0.000 1.040 13 F HN 0.410 nan 8.300 nan 0.000 0.509 14 E N -0.773 119.502 120.200 0.126 0.000 2.140 14 E HA -0.057 4.294 4.350 0.002 0.000 0.191 14 E C 2.326 178.941 176.600 0.024 0.000 0.973 14 E CA 1.711 58.153 56.400 0.070 0.000 0.829 14 E CB -0.709 29.026 29.700 0.059 0.000 0.781 14 E HN 0.439 nan 8.360 nan 0.000 0.466 15 T N -3.542 111.003 114.554 -0.015 0.000 3.014 15 T HA 0.299 4.650 4.350 0.002 0.000 0.250 15 T C 1.562 176.213 174.700 -0.082 0.000 1.060 15 T CA 0.852 62.929 62.100 -0.038 0.000 1.040 15 T CB 0.589 69.424 68.868 -0.056 0.000 0.971 15 T HN 0.213 nan 8.240 nan 0.000 0.497 16 G N 1.656 110.388 108.800 -0.113 0.000 2.179 16 G HA2 -0.224 3.737 3.960 0.002 0.000 0.260 16 G HA3 -0.224 3.737 3.960 0.002 0.000 0.260 16 G C 0.083 174.835 174.900 -0.247 0.000 0.977 16 G CA 0.156 45.173 45.100 -0.139 0.000 0.641 16 G HN 0.673 nan 8.290 nan 0.000 0.533 17 I N 1.388 121.722 120.570 -0.394 0.000 2.556 17 I HA 0.312 4.483 4.170 0.002 0.000 0.284 17 I C 0.779 176.643 176.117 -0.422 0.000 1.114 17 I CA -0.032 60.830 61.300 -0.731 0.000 1.418 17 I CB 0.761 38.384 38.000 -0.629 0.000 1.394 17 I HN 0.013 nan 8.210 nan 0.000 0.552 18 I N 6.281 126.630 120.570 -0.369 0.000 2.339 18 I HA 0.146 4.317 4.170 0.002 0.000 0.290 18 I C 0.399 176.465 176.117 -0.086 0.000 0.994 18 I CA -0.699 60.532 61.300 -0.115 0.000 1.191 18 I CB 1.367 39.400 38.000 0.055 0.000 1.343 18 I HN 0.648 nan 8.210 nan 0.000 0.458 19 E N 5.717 125.881 120.200 -0.059 0.000 2.452 19 E HA -0.024 4.327 4.350 0.002 0.000 0.261 19 E C -0.098 176.489 176.600 -0.023 0.000 0.987 19 E CA -0.178 56.197 56.400 -0.043 0.000 0.926 19 E CB 0.180 29.861 29.700 -0.031 0.000 0.934 19 E HN 0.653 nan 8.360 nan 0.000 0.452 20 N N 0.006 118.687 118.700 -0.032 0.000 2.753 20 N HA -0.234 4.507 4.740 0.002 0.000 0.251 20 N C -0.973 174.511 175.510 -0.044 0.000 1.097 20 N CA 1.206 54.225 53.050 -0.052 0.000 0.786 20 N CB -1.250 37.173 38.487 -0.106 0.000 1.137 20 N HN 0.727 nan 8.380 nan 0.000 0.566 21 A N 0.153 122.979 122.820 0.010 0.000 2.279 21 A HA 0.508 4.829 4.320 0.002 0.000 0.303 21 A C 0.486 178.104 177.584 0.057 0.000 1.108 21 A CA -0.433 51.622 52.037 0.029 0.000 0.830 21 A CB 0.743 19.806 19.000 0.105 0.000 1.106 21 A HN 0.202 nan 8.150 nan 0.000 0.493 22 K N 1.211 121.620 120.400 0.016 0.000 2.276 22 K HA 0.211 4.532 4.320 0.002 0.000 0.285 22 K C -0.359 176.224 176.600 -0.027 0.000 1.062 22 K CA -0.236 56.049 56.287 -0.004 0.000 0.918 22 K CB 0.442 32.925 32.500 -0.029 0.000 1.055 22 K HN 0.641 nan 8.250 nan 0.000 0.477 23 K N 2.351 122.718 120.400 -0.055 0.000 2.201 23 K HA 0.189 4.510 4.320 0.002 0.000 0.278 23 K C -1.122 175.359 176.600 -0.198 0.000 1.027 23 K CA -0.369 55.785 56.287 -0.222 0.000 0.909 23 K CB 1.148 33.537 32.500 -0.185 0.000 1.062 23 K HN 0.492 nan 8.250 nan 0.000 0.465 24 S N 1.978 117.525 115.700 -0.254 0.000 2.526 24 S HA 0.513 4.984 4.470 0.002 0.000 0.293 24 S C -1.295 173.166 174.600 -0.233 0.000 1.092 24 S CA -0.811 57.271 58.200 -0.197 0.000 0.980 24 S CB 1.951 65.056 63.200 -0.159 0.000 1.048 24 S HN 0.374 nan 8.310 nan 0.000 0.483 25 V N 2.842 122.628 119.914 -0.214 0.000 2.588 25 V HA 0.587 4.708 4.120 0.002 0.000 0.304 25 V C -0.751 175.168 176.094 -0.292 0.000 1.042 25 V CA -0.835 61.330 62.300 -0.225 0.000 0.877 25 V CB 1.864 33.594 31.823 -0.154 0.000 0.996 25 V HN 0.696 nan 8.190 nan 0.000 0.425 26 R N 3.198 123.445 120.500 -0.423 0.000 2.388 26 R HA 0.607 4.948 4.340 0.002 0.000 0.314 26 R C -0.231 175.878 176.300 -0.319 0.000 0.959 26 R CA -0.383 55.425 56.100 -0.487 0.000 0.851 26 R CB 1.441 31.151 30.300 -0.985 0.000 1.168 26 R HN 0.659 nan 8.270 nan 0.000 0.472 27 R N 1.613 121.993 120.500 -0.200 0.000 2.608 27 R HA 0.262 4.603 4.340 0.002 0.000 0.255 27 R C 0.886 177.129 176.300 -0.095 0.000 1.086 27 R CA -0.901 55.114 56.100 -0.143 0.000 1.125 27 R CB 0.564 30.791 30.300 -0.121 0.000 1.193 27 R HN 0.287 nan 8.270 nan 0.000 0.553 28 L N 1.053 122.209 121.223 -0.112 0.000 2.079 28 L HA -0.193 4.148 4.340 0.002 0.000 0.210 28 L C 2.115 179.080 176.870 0.158 0.000 1.081 28 L CA 2.030 56.849 54.840 -0.035 0.000 0.752 28 L CB -0.605 41.294 42.059 -0.267 0.000 0.896 28 L HN 0.799 nan 8.230 nan 0.000 0.433 29 S N -2.211 113.487 115.700 -0.003 0.000 2.474 29 S HA -0.121 4.350 4.470 0.002 0.000 0.235 29 S C 1.421 176.167 174.600 0.244 0.000 0.997 29 S CA 0.996 59.279 58.200 0.138 0.000 0.949 29 S CB -0.495 62.693 63.200 -0.020 0.000 0.766 29 S HN 0.478 nan 8.310 nan 0.000 0.517 30 D N 1.042 121.505 120.400 0.105 0.000 2.340 30 D HA 0.187 4.828 4.640 0.002 0.000 0.220 30 D C 0.471 176.773 176.300 0.004 0.000 1.039 30 D CA 0.531 54.542 54.000 0.019 0.000 0.866 30 D CB 0.062 40.797 40.800 -0.107 0.000 0.913 30 D HN 0.516 nan 8.370 nan 0.000 0.523 31 M N 0.710 120.405 119.600 0.159 0.000 2.963 31 M HA 0.125 4.606 4.480 0.002 0.000 0.350 31 M C 0.094 176.546 176.300 0.254 0.000 1.253 31 M CA -0.370 54.954 55.300 0.041 0.000 0.856 31 M CB 1.123 33.767 32.600 0.074 0.000 1.356 31 M HN -0.318 nan 8.290 nan 0.000 0.510 32 K N 0.794 121.292 120.400 0.163 0.000 2.451 32 K HA 0.228 4.549 4.320 0.002 0.000 0.280 32 K C 1.157 177.613 176.600 -0.240 0.000 1.020 32 K CA 1.261 57.336 56.287 -0.353 0.000 1.008 32 K CB 0.404 32.805 32.500 -0.165 0.000 0.917 32 K HN 0.622 nan 8.250 nan 0.000 0.478 33 G N 3.426 111.909 108.800 -0.529 0.000 2.162 33 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 33 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 33 G C 0.321 175.090 174.900 -0.219 0.000 0.976 33 G CA 0.546 45.465 45.100 -0.301 0.000 0.655 33 G HN 0.732 nan 8.290 nan 0.000 0.533 34 Y N -0.670 119.478 120.300 -0.253 0.000 2.448 34 Y HA 0.456 5.007 4.550 0.002 0.000 0.289 34 Y C 1.521 177.199 175.900 -0.370 0.000 1.114 34 Y CA 0.395 58.327 58.100 -0.280 0.000 1.235 34 Y CB 0.115 38.366 38.460 -0.348 0.000 1.045 34 Y HN 0.265 nan 8.280 nan 0.000 0.554 35 F N -0.687 119.308 119.950 0.075 0.000 2.397 35 F HA 0.214 4.742 4.527 0.002 0.000 0.331 35 F C 1.359 177.179 175.800 0.033 0.000 1.090 35 F CA -0.644 57.416 58.000 0.099 0.000 1.065 35 F CB 0.862 39.971 39.000 0.181 0.000 1.184 35 F HN -0.233 nan 8.300 nan 0.000 0.499 36 I N 0.559 121.259 120.570 0.218 0.000 2.439 36 I HA -0.138 4.033 4.170 0.002 0.000 0.251 36 I C 0.826 177.018 176.117 0.124 0.000 1.139 36 I CA 1.120 62.492 61.300 0.120 0.000 1.438 36 I CB -0.018 38.037 38.000 0.091 0.000 1.085 36 I HN 0.485 nan 8.210 nan 0.000 0.427 37 D N 1.842 122.347 120.400 0.174 0.000 2.517 37 D HA -0.048 4.593 4.640 0.002 0.000 0.220 37 D C 1.168 177.579 176.300 0.186 0.000 1.158 37 D CA 0.138 54.224 54.000 0.144 0.000 0.992 37 D CB 0.509 41.383 40.800 0.124 0.000 1.058 37 D HN 0.382 nan 8.370 nan 0.000 0.516 38 E N 2.091 122.378 120.200 0.145 0.000 2.118 38 E HA -0.216 4.135 4.350 0.002 0.000 0.195 38 E C 0.903 177.650 176.600 0.244 0.000 0.992 38 E CA 0.994 57.494 56.400 0.167 0.000 0.804 38 E CB 0.438 30.184 29.700 0.076 0.000 0.741 38 E HN 0.371 nan 8.360 nan 0.000 0.458 39 E N 0.117 120.415 120.200 0.163 0.000 2.072 39 E HA -0.134 4.217 4.350 0.002 0.000 0.191 39 E C 1.929 178.611 176.600 0.136 0.000 0.985 39 E CA 1.027 57.510 56.400 0.138 0.000 0.801 39 E CB -0.313 29.438 29.700 0.085 0.000 0.750 39 E HN 0.366 nan 8.360 nan 0.000 0.452 40 A N 0.290 123.188 122.820 0.130 0.000 1.969 40 A HA -0.159 4.162 4.320 0.002 0.000 0.218 40 A C 2.026 179.676 177.584 0.109 0.000 1.169 40 A CA 1.232 53.322 52.037 0.089 0.000 0.635 40 A CB -0.912 18.130 19.000 0.070 0.000 0.810 40 A HN 0.417 nan 8.150 nan 0.000 0.445 41 W N 1.109 122.406 121.300 -0.006 0.000 2.354 41 W HA -0.201 4.460 4.660 0.002 0.000 0.315 41 W C 2.116 178.633 176.519 -0.003 0.000 1.206 41 W CA 2.303 59.637 57.345 -0.019 0.000 1.290 41 W CB -0.070 29.424 29.460 0.058 0.000 1.152 41 W HN 0.206 nan 8.180 nan 0.000 0.489 42 K N 1.401 121.957 120.400 0.260 0.000 2.103 42 K HA -0.238 4.083 4.320 0.002 0.000 0.207 42 K C 2.043 178.570 176.600 -0.122 0.000 1.048 42 K CA 2.218 58.514 56.287 0.014 0.000 0.930 42 K CB -0.764 31.868 32.500 0.220 0.000 0.716 42 K HN 0.222 nan 8.250 nan 0.000 0.444 43 K N -0.271 120.101 120.400 -0.047 0.000 2.097 43 K HA -0.090 4.231 4.320 0.002 0.000 0.206 43 K C 2.020 178.550 176.600 -0.116 0.000 1.049 43 K CA 1.621 57.872 56.287 -0.061 0.000 0.933 43 K CB -0.092 32.396 32.500 -0.020 0.000 0.717 43 K HN 0.188 nan 8.250 nan 0.000 0.442 44 M N 0.195 119.698 119.600 -0.161 0.000 2.254 44 M HA -0.119 4.363 4.480 0.002 0.000 0.265 44 M C 2.027 178.171 176.300 -0.260 0.000 1.066 44 M CA 0.777 55.970 55.300 -0.179 0.000 1.123 44 M CB 0.141 32.646 32.600 -0.158 0.000 1.388 44 M HN -0.022 nan 8.290 nan 0.000 0.425 45 V N 0.694 120.352 119.914 -0.427 0.000 2.261 45 V HA -0.267 3.854 4.120 0.002 0.000 0.246 45 V C 2.051 177.993 176.094 -0.254 0.000 1.047 45 V CA 1.989 64.020 62.300 -0.449 0.000 1.015 45 V CB -0.641 30.759 31.823 -0.705 0.000 0.642 45 V HN 0.474 nan 8.190 nan 0.000 0.446 46 E N -0.232 119.846 120.200 -0.203 0.000 2.118 46 E HA -0.262 4.089 4.350 0.002 0.000 0.195 46 E C 2.149 178.689 176.600 -0.099 0.000 0.992 46 E CA 1.456 57.782 56.400 -0.123 0.000 0.804 46 E CB -0.162 29.485 29.700 -0.088 0.000 0.741 46 E HN 0.674 nan 8.360 nan 0.000 0.458 47 E N -1.023 119.117 120.200 -0.100 0.000 2.338 47 E HA -0.080 4.272 4.350 0.002 0.000 0.197 47 E C 1.314 177.870 176.600 -0.074 0.000 1.007 47 E CA 0.669 57.024 56.400 -0.075 0.000 0.849 47 E CB 0.314 29.974 29.700 -0.066 0.000 0.774 47 E HN 0.376 nan 8.360 nan 0.000 0.506 48 G N 0.470 109.213 108.800 -0.095 0.000 4.111 48 G HA2 -0.151 3.810 3.960 0.002 0.000 0.216 48 G HA3 -0.151 3.810 3.960 0.002 0.000 0.216 48 G C -0.317 174.521 174.900 -0.104 0.000 0.822 48 G CA -0.208 44.841 45.100 -0.085 0.000 0.845 48 G HN 0.167 nan 8.290 nan 0.000 0.533 49 D N 1.465 121.779 120.400 -0.143 0.000 2.812 49 D HA -0.099 4.542 4.640 0.002 0.000 0.237 49 D C -1.393 174.832 176.300 -0.125 0.000 1.162 49 D CA 0.923 54.820 54.000 -0.172 0.000 0.740 49 D CB -0.352 40.349 40.800 -0.165 0.000 1.000 49 D HN 0.485 nan 8.370 nan 0.000 0.416 50 P HA 0.033 nan 4.420 nan 0.000 0.270 50 P C 0.082 177.333 177.300 -0.082 0.000 1.223 50 P CA -0.496 62.574 63.100 -0.050 0.000 0.785 50 P CB 0.739 32.482 31.700 0.071 0.000 0.923 51 V N 2.837 122.686 119.914 -0.107 0.000 2.508 51 V HA -0.042 4.079 4.120 0.002 0.000 0.281 51 V C 1.814 177.915 176.094 0.012 0.000 1.041 51 V CA 0.200 62.435 62.300 -0.108 0.000 1.016 51 V CB 1.000 32.715 31.823 -0.181 0.000 0.984 51 V HN 0.358 nan 8.190 nan 0.000 0.478 52 V N 5.139 125.045 119.914 -0.014 0.000 2.500 52 V HA 0.094 4.215 4.120 0.002 0.000 0.243 52 V C 0.235 176.630 176.094 0.502 0.000 1.039 52 V CA 1.143 63.480 62.300 0.061 0.000 1.053 52 V CB -0.447 31.336 31.823 -0.066 0.000 0.695 52 V HN 0.943 nan 8.190 nan 0.000 0.463 53 Y N -1.662 118.758 120.300 0.200 0.000 2.592 53 Y HA 0.761 5.312 4.550 0.001 0.000 0.334 53 Y C -1.079 174.887 175.900 0.109 0.000 1.136 53 Y CA -1.514 56.710 58.100 0.207 0.000 1.042 53 Y CB 0.944 39.490 38.460 0.144 0.000 1.325 53 Y HN 0.056 nan 8.280 nan 0.000 0.457 54 E N 1.957 122.276 120.200 0.198 0.000 2.238 54 E HA 0.709 5.060 4.350 0.002 0.000 0.267 54 E C -1.534 175.004 176.600 -0.102 0.000 0.887 54 E CA -1.374 55.005 56.400 -0.036 0.000 0.769 54 E CB 3.240 32.931 29.700 -0.015 0.000 1.187 54 E HN 0.495 nan 8.360 nan 0.000 0.416 55 V N 2.705 122.467 119.914 -0.254 0.000 2.588 55 V HA 0.300 4.421 4.120 0.002 0.000 0.304 55 V C -1.413 174.440 176.094 -0.401 0.000 1.042 55 V CA -0.861 61.327 62.300 -0.187 0.000 0.877 55 V CB 0.962 32.784 31.823 -0.001 0.000 0.996 55 V HN 0.611 nan 8.190 nan 0.000 0.425 56 Y N 3.013 123.316 120.300 0.005 0.000 2.464 56 Y HA 0.746 5.297 4.550 0.001 0.000 0.326 56 Y C 0.438 176.329 175.900 -0.016 0.000 0.969 56 Y CA -0.386 57.707 58.100 -0.011 0.000 1.270 56 Y CB 1.676 40.126 38.460 -0.017 0.000 1.103 56 Y HN 0.737 nan 8.280 nan 0.000 0.491 57 A N 4.023 126.874 122.820 0.052 0.000 2.355 57 A HA 0.855 5.176 4.320 0.002 0.000 0.324 57 A C -1.067 176.429 177.584 -0.148 0.000 1.117 57 A CA -0.661 51.363 52.037 -0.022 0.000 0.785 57 A CB 0.963 19.993 19.000 0.050 0.000 1.254 57 A HN 0.546 nan 8.150 nan 0.000 0.453 58 I N 2.311 122.646 120.570 -0.393 0.000 2.437 58 I HA 0.305 4.476 4.170 0.002 0.000 0.279 58 I C -0.353 175.530 176.117 -0.390 0.000 1.028 58 I CA 0.073 61.092 61.300 -0.470 0.000 1.142 58 I CB 0.725 38.181 38.000 -0.907 0.000 1.266 58 I HN 0.757 nan 8.210 nan 0.000 0.461 59 E N 4.883 124.987 120.200 -0.159 0.000 2.227 59 E HA 0.494 4.845 4.350 0.002 0.000 0.268 59 E C -0.616 175.973 176.600 -0.019 0.000 0.907 59 E CA -0.895 55.457 56.400 -0.081 0.000 0.786 59 E CB 2.262 31.967 29.700 0.008 0.000 1.191 59 E HN 0.337 nan 8.360 nan 0.000 0.411 60 Q N 1.089 120.888 119.800 -0.002 0.000 2.169 60 Q HA 0.261 4.602 4.340 0.002 0.000 0.234 60 Q C -0.289 175.731 176.000 0.033 0.000 0.980 60 Q CA -0.479 55.343 55.803 0.031 0.000 0.941 60 Q CB 0.728 29.487 28.738 0.036 0.000 1.199 60 Q HN 0.476 nan 8.270 nan 0.000 0.496 61 E N 0.954 121.176 120.200 0.037 0.000 2.418 61 E HA -0.033 4.318 4.350 0.002 0.000 0.261 61 E C -0.518 176.106 176.600 0.040 0.000 1.070 61 E CA 0.149 56.572 56.400 0.037 0.000 0.931 61 E CB 0.386 30.106 29.700 0.033 0.000 0.954 61 E HN 0.286 nan 8.360 nan 0.000 0.439 62 E N 2.524 122.751 120.200 0.046 0.000 1.800 62 E HA -0.025 4.326 4.350 0.002 0.000 0.262 62 E C -0.227 176.395 176.600 0.037 0.000 1.219 62 E CA 0.332 56.762 56.400 0.050 0.000 1.051 62 E CB 0.047 29.783 29.700 0.060 0.000 1.074 62 E HN 0.168 nan 8.360 nan 0.000 0.433 63 K N 2.316 122.735 120.400 0.031 0.000 2.318 63 K HA 0.193 4.514 4.320 0.002 0.000 0.249 63 K C -0.472 176.140 176.600 0.020 0.000 0.942 63 K CA -0.704 55.597 56.287 0.025 0.000 0.808 63 K CB 1.603 34.118 32.500 0.025 0.000 1.189 63 K HN 0.172 nan 8.250 nan 0.000 0.428 64 E N 1.152 121.363 120.200 0.018 0.000 2.415 64 E HA 0.084 4.435 4.350 0.002 0.000 0.262 64 E C 0.543 177.151 176.600 0.013 0.000 1.038 64 E CA 1.526 57.934 56.400 0.014 0.000 0.921 64 E CB 0.355 30.064 29.700 0.014 0.000 0.950 64 E HN 0.839 nan 8.360 nan 0.000 0.438 65 G N 3.592 112.398 108.800 0.009 0.000 2.267 65 G HA2 -0.261 3.700 3.960 0.002 0.000 0.257 65 G HA3 -0.261 3.700 3.960 0.002 0.000 0.257 65 G C 0.293 175.195 174.900 0.003 0.000 0.998 65 G CA 0.380 45.484 45.100 0.007 0.000 0.620 65 G HN 0.657 nan 8.290 nan 0.000 0.529 66 D N -0.056 120.346 120.400 0.004 0.000 2.423 66 D HA 0.710 5.351 4.640 0.002 0.000 0.255 66 D C 0.503 176.793 176.300 -0.017 0.000 1.174 66 D CA -0.096 53.904 54.000 -0.000 0.000 1.008 66 D CB 0.863 41.669 40.800 0.010 0.000 1.101 66 D HN 0.259 nan 8.370 nan 0.000 0.516 67 L N 1.771 122.979 121.223 -0.025 0.000 2.401 67 L HA 0.409 4.751 4.340 0.002 0.000 0.266 67 L C -0.427 176.394 176.870 -0.082 0.000 0.991 67 L CA -0.963 53.842 54.840 -0.058 0.000 0.818 67 L CB 2.054 44.094 42.059 -0.032 0.000 1.321 67 L HN 0.213 nan 8.230 nan 0.000 0.413 68 N N 1.650 120.178 118.700 -0.286 0.000 2.362 68 N HA 0.746 5.487 4.740 0.002 0.000 0.299 68 N C -1.239 174.015 175.510 -0.426 0.000 1.170 68 N CA -0.326 52.458 53.050 -0.444 0.000 0.825 68 N CB 2.284 40.291 38.487 -0.800 0.000 1.299 68 N HN 0.426 nan 8.380 nan 0.000 0.502 69 F N -1.567 118.200 119.950 -0.305 0.000 2.631 69 F HA 0.925 5.453 4.527 0.001 0.000 0.308 69 F C -1.151 174.697 175.800 0.079 0.000 1.097 69 F CA -1.207 56.731 58.000 -0.104 0.000 0.952 69 F CB 1.352 40.325 39.000 -0.045 0.000 1.307 69 F HN 0.518 nan 8.300 nan 0.000 0.450 70 A N 1.189 124.204 122.820 0.324 0.000 2.577 70 A HA 0.709 5.030 4.320 0.002 0.000 0.297 70 A C -0.814 176.888 177.584 0.197 0.000 1.060 70 A CA -0.367 51.808 52.037 0.231 0.000 0.697 70 A CB 1.125 20.284 19.000 0.265 0.000 1.281 70 A HN 1.252 nan 8.150 nan 0.000 0.402 71 T N -0.472 114.171 114.554 0.147 0.000 2.929 71 T HA 0.800 5.151 4.350 0.002 0.000 0.284 71 T C -0.101 174.558 174.700 -0.068 0.000 1.014 71 T CA -0.491 61.621 62.100 0.021 0.000 1.051 71 T CB 1.548 70.433 68.868 0.029 0.000 1.028 71 T HN 0.667 nan 8.240 nan 0.000 0.485 72 T N 1.474 115.770 114.554 -0.430 0.000 2.861 72 T HA 0.533 4.884 4.350 0.002 0.000 0.287 72 T C -0.718 173.625 174.700 -0.594 0.000 1.003 72 T CA -0.635 61.166 62.100 -0.498 0.000 0.977 72 T CB 1.529 69.961 68.868 -0.727 0.000 0.996 72 T HN 0.590 nan 8.240 nan 0.000 0.448 73 V N 4.404 124.167 119.914 -0.251 0.000 2.293 73 V HA 0.406 4.527 4.120 0.002 0.000 0.275 73 V C -0.210 175.743 176.094 -0.235 0.000 1.021 73 V CA -0.708 61.426 62.300 -0.277 0.000 0.815 73 V CB 1.093 32.807 31.823 -0.182 0.000 1.025 73 V HN 0.720 nan 8.190 nan 0.000 0.448 74 L N 6.036 127.176 121.223 -0.138 0.000 2.262 74 L HA 0.543 4.884 4.340 0.002 0.000 0.288 74 L C -0.615 176.332 176.870 0.129 0.000 1.035 74 L CA -0.472 54.459 54.840 0.152 0.000 0.820 74 L CB 0.681 42.957 42.059 0.361 0.000 1.204 74 L HN 0.518 nan 8.230 nan 0.000 0.424 75 Y N 5.968 126.501 120.300 0.387 0.000 2.379 75 Y HA 0.215 4.765 4.550 0.001 0.000 0.337 75 Y C -1.748 174.385 175.900 0.389 0.000 1.238 75 Y CA -1.721 56.597 58.100 0.363 0.000 1.405 75 Y CB 0.038 38.713 38.460 0.358 0.000 1.310 75 Y HN 0.469 nan 8.280 nan 0.000 0.569 76 P HA 0.390 nan 4.420 nan 0.000 0.279 76 P C -0.234 176.883 177.300 -0.304 0.000 1.239 76 P CA 0.036 63.195 63.100 0.099 0.000 0.789 76 P CB 1.605 33.360 31.700 0.092 0.000 0.933 77 G N 1.520 110.001 108.800 -0.532 0.000 2.321 77 G HA2 0.390 4.351 3.960 0.002 0.000 0.298 77 G HA3 0.390 4.351 3.960 0.002 0.000 0.298 77 G C -2.071 172.425 174.900 -0.675 0.000 1.385 77 G CA -0.789 43.635 45.100 -1.127 0.000 0.856 77 G HN 0.441 nan 8.290 nan 0.000 0.584 78 K N -0.641 119.488 120.400 -0.452 0.000 2.498 78 K HA 0.613 4.934 4.320 0.002 0.000 0.254 78 K C -1.128 175.464 176.600 -0.013 0.000 0.933 78 K CA -0.838 55.375 56.287 -0.122 0.000 0.806 78 K CB 3.218 35.586 32.500 -0.219 0.000 1.301 78 K HN 0.332 nan 8.250 nan 0.000 0.432 79 V N 3.256 123.182 119.914 0.019 0.000 2.294 79 V HA 0.429 4.551 4.120 0.002 0.000 0.272 79 V C 0.856 176.958 176.094 0.013 0.000 1.027 79 V CA 0.521 62.782 62.300 -0.066 0.000 0.823 79 V CB -0.033 31.528 31.823 -0.437 0.000 1.030 79 V HN 1.113 nan 8.190 nan 0.000 0.457 80 G N 6.023 114.822 108.800 -0.002 0.000 2.559 80 G HA2 -0.325 3.636 3.960 0.002 0.000 0.282 80 G HA3 -0.325 3.636 3.960 0.002 0.000 0.282 80 G C 0.357 175.227 174.900 -0.050 0.000 1.177 80 G CA 0.660 45.760 45.100 0.000 0.000 0.960 80 G HN 1.066 nan 8.290 nan 0.000 0.540 81 N N 0.977 119.642 118.700 -0.059 0.000 2.235 81 N HA 0.352 5.093 4.740 0.002 0.000 0.231 81 N C 0.082 175.452 175.510 -0.232 0.000 1.177 81 N CA 0.769 53.723 53.050 -0.161 0.000 0.874 81 N CB 0.961 39.370 38.487 -0.130 0.000 1.097 81 N HN 0.804 nan 8.380 nan 0.000 0.518 82 E N 0.825 120.985 120.200 -0.067 0.000 2.167 82 E HA 0.188 4.539 4.350 0.002 0.000 0.284 82 E C -0.804 175.886 176.600 0.151 0.000 1.016 82 E CA -0.747 55.694 56.400 0.068 0.000 0.817 82 E CB 0.496 30.379 29.700 0.305 0.000 1.080 82 E HN 0.042 nan 8.360 nan 0.000 0.397 83 F N 3.381 123.474 119.950 0.237 0.000 2.553 83 F HA 0.057 4.584 4.527 0.001 0.000 0.356 83 F C 0.806 176.920 175.800 0.523 0.000 1.142 83 F CA 0.236 58.397 58.000 0.268 0.000 1.322 83 F CB 0.257 39.358 39.000 0.168 0.000 1.126 83 F HN 0.432 nan 8.300 nan 0.000 0.599 84 F N 3.748 123.987 119.950 0.481 0.000 2.602 84 F HA 0.158 4.687 4.527 0.003 0.000 0.367 84 F C 0.652 176.711 175.800 0.433 0.000 1.126 84 F CA -0.299 57.984 58.000 0.473 0.000 1.321 84 F CB 0.453 39.678 39.000 0.377 0.000 1.094 84 F HN 0.383 nan 8.300 nan 0.000 0.594 85 M N 1.114 121.030 119.600 0.526 0.000 2.773 85 M HA 0.424 4.905 4.480 0.002 0.000 0.270 85 M C -0.984 175.367 176.300 0.086 0.000 1.238 85 M CA -1.008 54.448 55.300 0.261 0.000 0.832 85 M CB 2.008 34.712 32.600 0.174 0.000 1.672 85 M HN 0.433 nan 8.290 nan 0.000 0.480 86 T N -1.383 113.099 114.554 -0.120 0.000 2.849 86 T HA 0.412 4.763 4.350 0.002 0.000 0.284 86 T C 0.650 175.346 174.700 -0.008 0.000 1.004 86 T CA -0.582 61.284 62.100 -0.389 0.000 1.021 86 T CB 1.367 69.975 68.868 -0.435 0.000 1.013 86 T HN 0.837 nan 8.240 nan 0.000 0.527 87 K N 0.841 121.315 120.400 0.123 0.000 2.063 87 K HA 0.221 4.543 4.320 0.002 0.000 0.208 87 K C 1.222 178.094 176.600 0.453 0.000 1.048 87 K CA 0.997 57.379 56.287 0.158 0.000 0.928 87 K CB -0.826 31.698 32.500 0.039 0.000 0.713 87 K HN 1.103 nan 8.250 nan 0.000 0.442 88 G N 1.850 110.905 108.800 0.424 0.000 2.719 88 G HA2 -0.124 3.837 3.960 0.002 0.000 0.686 88 G HA3 -0.124 3.837 3.960 0.002 0.000 0.686 88 G C -0.950 174.188 174.900 0.397 0.000 1.201 88 G CA -0.306 45.035 45.100 0.401 0.000 0.768 88 G HN 0.526 nan 8.290 nan 0.000 0.629 89 H N -0.964 118.017 119.070 -0.148 0.000 2.935 89 H HA 0.581 5.138 4.556 0.002 0.000 0.297 89 H C -1.781 173.255 175.328 -0.487 0.000 1.423 89 H CA -1.004 54.863 56.048 -0.302 0.000 1.161 89 H CB 0.529 30.009 29.762 -0.471 0.000 1.841 89 H HN 0.721 nan 8.280 nan 0.000 0.506 90 Y N -0.074 120.075 120.300 -0.250 0.000 2.534 90 Y HA 0.354 4.905 4.550 0.002 0.000 0.329 90 Y C 0.636 176.412 175.900 -0.207 0.000 1.154 90 Y CA -0.446 57.484 58.100 -0.284 0.000 1.192 90 Y CB 1.243 39.618 38.460 -0.141 0.000 1.275 90 Y HN 0.588 nan 8.280 nan 0.000 0.491 91 H N -0.832 118.309 119.070 0.119 0.000 2.562 91 H HA 0.092 4.649 4.556 0.002 0.000 0.352 91 H C 0.984 176.331 175.328 0.033 0.000 1.125 91 H CA 0.295 56.367 56.048 0.040 0.000 1.379 91 H CB 1.580 31.345 29.762 0.005 0.000 1.464 91 H HN 0.717 nan 8.280 nan 0.000 0.563 92 S N 1.723 117.513 115.700 0.149 0.000 2.359 92 S HA -0.134 4.337 4.470 0.002 0.000 0.224 92 S C 0.563 175.198 174.600 0.059 0.000 1.035 92 S CA 1.233 59.486 58.200 0.088 0.000 1.018 92 S CB -0.015 63.236 63.200 0.085 0.000 0.876 92 S HN 0.495 nan 8.310 nan 0.000 0.448 93 K N 1.509 121.943 120.400 0.056 0.000 2.206 93 K HA 0.215 4.536 4.320 0.002 0.000 0.268 93 K C 0.527 177.125 176.600 -0.003 0.000 1.111 93 K CA -0.223 56.070 56.287 0.010 0.000 0.955 93 K CB 0.654 33.152 32.500 -0.004 0.000 1.406 93 K HN 0.232 nan 8.250 nan 0.000 0.427 94 I N 2.768 123.312 120.570 -0.043 0.000 2.381 94 I HA -0.313 3.858 4.170 0.002 0.000 0.255 94 I C 1.491 177.386 176.117 -0.370 0.000 1.140 94 I CA 1.860 63.090 61.300 -0.117 0.000 1.404 94 I CB -0.029 37.899 38.000 -0.119 0.000 1.075 94 I HN 0.595 nan 8.210 nan 0.000 0.433 95 D N -0.958 119.156 120.400 -0.476 0.000 2.328 95 D HA -0.025 4.616 4.640 0.002 0.000 0.226 95 D C 0.814 177.001 176.300 -0.188 0.000 1.066 95 D CA -0.024 53.613 54.000 -0.606 0.000 0.861 95 D CB -0.340 40.163 40.800 -0.495 0.000 0.912 95 D HN 0.091 nan 8.370 nan 0.000 0.521 96 R N 0.585 121.040 120.500 -0.076 0.000 2.490 96 R HA 0.682 5.023 4.340 0.002 0.000 0.278 96 R C 0.202 176.531 176.300 0.048 0.000 1.069 96 R CA -0.201 55.862 56.100 -0.061 0.000 1.080 96 R CB 1.037 31.206 30.300 -0.218 0.000 1.030 96 R HN 0.173 nan 8.270 nan 0.000 0.491 97 A N 1.327 124.165 122.820 0.030 0.000 2.326 97 A HA 0.686 5.007 4.320 0.002 0.000 0.303 97 A C -0.764 176.876 177.584 0.094 0.000 1.164 97 A CA -0.248 51.826 52.037 0.061 0.000 0.929 97 A CB 0.855 19.869 19.000 0.025 0.000 1.363 97 A HN 0.665 nan 8.150 nan 0.000 0.498 98 E N -1.533 118.708 120.200 0.069 0.000 2.390 98 E HA 0.554 4.905 4.350 0.002 0.000 0.280 98 E C -2.180 174.492 176.600 0.119 0.000 0.992 98 E CA -0.526 55.966 56.400 0.153 0.000 0.790 98 E CB 2.273 32.129 29.700 0.258 0.000 1.248 98 E HN 0.421 nan 8.360 nan 0.000 0.447 99 V N 3.241 123.257 119.914 0.171 0.000 2.531 99 V HA 0.433 4.555 4.120 0.002 0.000 0.301 99 V C -1.247 174.955 176.094 0.179 0.000 1.034 99 V CA -0.587 61.826 62.300 0.189 0.000 0.865 99 V CB 1.301 33.213 31.823 0.148 0.000 0.995 99 V HN 0.610 nan 8.190 nan 0.000 0.424 100 Y N 4.009 124.346 120.300 0.063 0.000 2.446 100 Y HA 0.661 5.212 4.550 0.001 0.000 0.338 100 Y C -0.584 175.453 175.900 0.228 0.000 1.055 100 Y CA -0.680 57.487 58.100 0.111 0.000 1.101 100 Y CB 2.204 40.635 38.460 -0.049 0.000 1.221 100 Y HN 0.588 nan 8.280 nan 0.000 0.460 101 F N 2.956 123.014 119.950 0.181 0.000 2.659 101 F HA 0.691 5.219 4.527 0.003 0.000 0.342 101 F C -0.607 175.303 175.800 0.184 0.000 1.168 101 F CA -1.650 56.438 58.000 0.147 0.000 1.003 101 F CB 0.331 39.394 39.000 0.105 0.000 1.267 101 F HN 0.527 nan 8.300 nan 0.000 0.463 102 A N 6.372 129.266 122.820 0.123 0.000 2.450 102 A HA 0.511 4.832 4.320 0.002 0.000 0.255 102 A C 0.140 177.591 177.584 -0.222 0.000 1.096 102 A CA -0.066 51.994 52.037 0.039 0.000 0.778 102 A CB 0.349 19.481 19.000 0.220 0.000 1.031 102 A HN 0.947 nan 8.150 nan 0.000 0.494 103 L N 0.866 122.013 121.223 -0.127 0.000 2.653 103 L HA 0.363 4.704 4.340 0.002 0.000 0.230 103 L C 0.852 177.720 176.870 -0.004 0.000 1.055 103 L CA 0.481 55.240 54.840 -0.134 0.000 0.880 103 L CB 0.161 42.179 42.059 -0.067 0.000 1.195 103 L HN 0.724 nan 8.230 nan 0.000 0.492 104 K N -0.345 120.095 120.400 0.067 0.000 2.546 104 K HA 0.522 4.844 4.320 0.002 0.000 0.264 104 K C -0.349 176.389 176.600 0.229 0.000 0.937 104 K CA 0.112 56.463 56.287 0.106 0.000 0.833 104 K CB 2.172 34.713 32.500 0.069 0.000 1.378 104 K HN 0.049 nan 8.250 nan 0.000 0.432 105 G N 2.399 111.306 108.800 0.177 0.000 2.584 105 G HA2 -0.221 3.740 3.960 0.002 0.000 0.229 105 G HA3 -0.221 3.740 3.960 0.002 0.000 0.229 105 G C -1.306 173.670 174.900 0.128 0.000 1.320 105 G CA 0.147 45.360 45.100 0.188 0.000 0.891 105 G HN 0.729 nan 8.290 nan 0.000 0.573 106 K N -0.322 120.037 120.400 -0.069 0.000 2.525 106 K HA 0.681 5.002 4.320 0.002 0.000 0.254 106 K C 0.205 176.276 176.600 -0.881 0.000 0.934 106 K CA 0.177 56.246 56.287 -0.364 0.000 0.802 106 K CB 1.338 33.720 32.500 -0.196 0.000 1.295 106 K HN 2.114 nan 8.250 nan 0.000 0.433 107 G N 1.000 109.107 108.800 -1.156 0.000 2.529 107 G HA2 0.659 4.620 3.960 0.002 0.000 0.238 107 G HA3 0.659 4.620 3.960 0.002 0.000 0.238 107 G C -0.978 173.535 174.900 -0.645 0.000 1.207 107 G CA -0.296 44.135 45.100 -1.115 0.000 0.928 107 G HN 0.908 nan 8.290 nan 0.000 0.495 108 G N -1.149 107.390 108.800 -0.435 0.000 2.523 108 G HA2 0.599 4.561 3.960 0.002 0.000 0.291 108 G HA3 0.599 4.561 3.960 0.002 0.000 0.291 108 G C -1.524 173.152 174.900 -0.374 0.000 1.450 108 G CA -0.283 44.513 45.100 -0.507 0.000 0.790 108 G HN 0.826 nan 8.290 nan 0.000 0.496 109 M N 1.010 120.259 119.600 -0.585 0.000 2.321 109 M HA 0.693 5.175 4.480 0.002 0.000 0.315 109 M C -1.629 174.513 176.300 -0.263 0.000 1.052 109 M CA -1.022 54.047 55.300 -0.385 0.000 0.936 109 M CB 1.852 34.175 32.600 -0.461 0.000 1.639 109 M HN 0.490 nan 8.290 nan 0.000 0.433 110 L N 6.066 127.229 121.223 -0.100 0.000 2.282 110 L HA 0.653 4.994 4.340 0.002 0.000 0.288 110 L C -1.861 174.956 176.870 -0.088 0.000 1.033 110 L CA -0.155 54.678 54.840 -0.013 0.000 0.807 110 L CB 1.239 43.208 42.059 -0.150 0.000 1.209 110 L HN 0.724 nan 8.230 nan 0.000 0.423 111 L N 4.764 126.031 121.223 0.075 0.000 2.333 111 L HA 0.773 5.114 4.340 0.002 0.000 0.263 111 L C -0.733 176.434 176.870 0.496 0.000 1.014 111 L CA -0.364 54.624 54.840 0.246 0.000 0.820 111 L CB 2.084 44.180 42.059 0.061 0.000 1.352 111 L HN 0.744 nan 8.230 nan 0.000 0.421 112 Q N -1.007 119.155 119.800 0.602 0.000 2.472 112 Q HA 0.647 4.988 4.340 0.002 0.000 0.281 112 Q C -1.138 174.935 176.000 0.121 0.000 0.997 112 Q CA -1.003 55.048 55.803 0.413 0.000 0.828 112 Q CB 1.873 30.774 28.738 0.272 0.000 1.443 112 Q HN 0.624 nan 8.270 nan 0.000 0.390 113 T N -2.273 112.123 114.554 -0.264 0.000 2.847 113 T HA 0.388 4.739 4.350 0.002 0.000 0.279 113 T C -1.876 172.788 174.700 -0.060 0.000 0.984 113 T CA -1.581 60.256 62.100 -0.439 0.000 0.988 113 T CB 0.689 69.141 68.868 -0.694 0.000 1.040 113 T HN 0.438 nan 8.240 nan 0.000 0.528 114 P HA -0.063 nan 4.420 nan 0.000 0.218 114 P C 1.067 178.318 177.300 -0.082 0.000 1.146 114 P CA 0.970 64.013 63.100 -0.095 0.000 0.813 114 P CB 0.062 31.633 31.700 -0.214 0.000 0.778 115 E N -1.919 118.219 120.200 -0.103 0.000 2.158 115 E HA 0.125 4.476 4.350 0.002 0.000 0.191 115 E C 1.660 178.232 176.600 -0.046 0.000 0.982 115 E CA 1.305 57.656 56.400 -0.081 0.000 0.823 115 E CB -0.600 29.044 29.700 -0.093 0.000 0.766 115 E HN 0.230 nan 8.360 nan 0.000 0.468 116 G N 0.337 109.116 108.800 -0.036 0.000 2.273 116 G HA2 -0.210 3.751 3.960 0.002 0.000 0.162 116 G HA3 -0.210 3.751 3.960 0.002 0.000 0.162 116 G C -0.135 174.788 174.900 0.038 0.000 1.006 116 G CA -0.127 44.977 45.100 0.007 0.000 0.704 116 G HN 0.147 nan 8.290 nan 0.000 0.487 117 E N 1.458 121.658 120.200 -0.000 0.000 2.493 117 E HA 0.556 4.907 4.350 0.002 0.000 0.255 117 E C 0.560 177.271 176.600 0.184 0.000 0.999 117 E CA 0.995 57.427 56.400 0.054 0.000 0.934 117 E CB 0.400 30.091 29.700 -0.015 0.000 0.940 117 E HN 0.921 nan 8.360 nan 0.000 0.473 118 A N 5.289 128.247 122.820 0.230 0.000 2.322 118 A HA 0.892 5.213 4.320 0.002 0.000 0.327 118 A C -0.719 177.037 177.584 0.286 0.000 1.134 118 A CA -0.834 51.384 52.037 0.303 0.000 0.831 118 A CB 1.207 20.340 19.000 0.221 0.000 1.288 118 A HN 0.563 nan 8.150 nan 0.000 0.472 119 R N -0.362 120.288 120.500 0.250 0.000 2.668 119 R HA 0.491 4.832 4.340 0.002 0.000 0.272 119 R C -2.259 174.127 176.300 0.143 0.000 1.019 119 R CA -0.406 55.771 56.100 0.129 0.000 0.894 119 R CB 1.741 32.014 30.300 -0.044 0.000 1.228 119 R HN 0.675 nan 8.270 nan 0.000 0.460 120 F N 2.892 122.812 119.950 -0.050 0.000 2.539 120 F HA 0.564 5.092 4.527 0.001 0.000 0.328 120 F C -0.964 174.780 175.800 -0.094 0.000 1.148 120 F CA -0.867 57.085 58.000 -0.080 0.000 0.940 120 F CB 1.029 39.993 39.000 -0.059 0.000 1.194 120 F HN 0.380 nan 8.300 nan 0.000 0.438 121 I N 5.814 125.950 120.570 -0.725 0.000 2.382 121 I HA 0.267 4.438 4.170 0.002 0.000 0.286 121 I C -0.265 175.403 176.117 -0.749 0.000 1.002 121 I CA -0.698 60.264 61.300 -0.565 0.000 1.135 121 I CB 1.598 39.383 38.000 -0.358 0.000 1.288 121 I HN 0.520 nan 8.210 nan 0.000 0.448 122 E N 6.844 126.721 120.200 -0.538 0.000 2.398 122 E HA 0.334 4.685 4.350 0.002 0.000 0.263 122 E C -0.774 175.665 176.600 -0.268 0.000 1.046 122 E CA 0.093 56.246 56.400 -0.410 0.000 0.908 122 E CB 1.012 30.592 29.700 -0.201 0.000 0.963 122 E HN 0.452 nan 8.360 nan 0.000 0.431 123 M N 2.338 121.794 119.600 -0.239 0.000 2.327 123 M HA 0.241 4.722 4.480 0.002 0.000 0.298 123 M C -0.591 175.675 176.300 -0.056 0.000 1.065 123 M CA -0.440 54.811 55.300 -0.082 0.000 0.916 123 M CB 2.129 34.778 32.600 0.081 0.000 1.630 123 M HN 0.488 nan 8.290 nan 0.000 0.442 124 E N 2.184 122.403 120.200 0.032 0.000 2.433 124 E HA 0.690 5.041 4.350 0.002 0.000 0.273 124 E C -2.970 173.686 176.600 0.093 0.000 0.950 124 E CA -2.449 53.977 56.400 0.043 0.000 0.796 124 E CB 1.658 31.358 29.700 -0.000 0.000 1.330 124 E HN 0.176 nan 8.360 nan 0.000 0.455 125 P HA 0.040 nan 4.420 nan 0.000 0.262 125 P C 0.511 177.824 177.300 0.022 0.000 1.182 125 P CA 2.002 65.117 63.100 0.025 0.000 0.761 125 P CB 0.495 32.198 31.700 0.005 0.000 0.795 126 G N 1.771 110.571 108.800 -0.001 0.000 2.234 126 G HA2 -0.212 3.749 3.960 0.002 0.000 0.235 126 G HA3 -0.212 3.749 3.960 0.002 0.000 0.235 126 G C 0.312 175.406 174.900 0.323 0.000 0.997 126 G CA -0.080 45.133 45.100 0.189 0.000 0.623 126 G HN 0.575 nan 8.290 nan 0.000 0.514 127 T N 1.934 116.614 114.554 0.210 0.000 2.834 127 T HA 0.538 4.889 4.350 0.002 0.000 0.298 127 T C 0.545 175.427 174.700 0.303 0.000 0.966 127 T CA 0.367 62.583 62.100 0.194 0.000 1.141 127 T CB 1.113 70.043 68.868 0.103 0.000 0.905 127 T HN 0.332 nan 8.240 nan 0.000 0.535 128 I N 3.482 124.188 120.570 0.227 0.000 2.354 128 I HA 0.395 4.566 4.170 0.002 0.000 0.292 128 I C -0.331 175.856 176.117 0.117 0.000 0.989 128 I CA -0.937 60.485 61.300 0.203 0.000 1.188 128 I CB 1.666 39.698 38.000 0.054 0.000 1.342 128 I HN 0.255 nan 8.210 nan 0.000 0.457 129 V N 6.576 126.567 119.914 0.129 0.000 2.417 129 V HA 0.221 4.342 4.120 0.002 0.000 0.291 129 V C -0.857 175.290 176.094 0.087 0.000 1.024 129 V CA -0.760 61.564 62.300 0.041 0.000 0.861 129 V CB 1.650 33.420 31.823 -0.087 0.000 0.985 129 V HN 0.482 nan 8.190 nan 0.000 0.436 130 Y N 5.171 125.428 120.300 -0.072 0.000 2.404 130 Y HA 0.564 5.115 4.550 0.002 0.000 0.344 130 Y C -0.223 175.602 175.900 -0.124 0.000 0.970 130 Y CA -0.723 57.341 58.100 -0.061 0.000 1.180 130 Y CB 1.373 39.797 38.460 -0.059 0.000 1.138 130 Y HN 0.391 nan 8.280 nan 0.000 0.510 131 V N 10.323 129.894 119.914 -0.572 0.000 2.339 131 V HA 0.282 4.403 4.120 0.002 0.000 0.261 131 V C -2.060 173.587 176.094 -0.746 0.000 1.058 131 V CA -1.821 60.143 62.300 -0.560 0.000 0.897 131 V CB 0.334 31.931 31.823 -0.377 0.000 1.052 131 V HN 0.713 nan 8.190 nan 0.000 0.480 132 P HA 0.278 nan 4.420 nan 0.000 0.274 132 P C -2.665 174.717 177.300 0.136 0.000 1.256 132 P CA -1.725 61.147 63.100 -0.379 0.000 0.795 132 P CB -0.140 31.543 31.700 -0.029 0.000 1.038 133 P HA -0.017 nan 4.420 nan 0.000 0.267 133 P C -0.527 177.010 177.300 0.394 0.000 1.200 133 P CA 0.774 63.996 63.100 0.204 0.000 0.772 133 P CB -0.166 31.642 31.700 0.179 0.000 0.855 134 Y N -2.406 118.025 120.300 0.220 0.000 4.779 134 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 134 Y C 0.052 176.041 175.900 0.148 0.000 0.973 134 Y CA 0.807 58.980 58.100 0.121 0.000 1.792 134 Y CB -2.549 35.900 38.460 -0.020 0.000 1.120 134 Y HN 0.387 nan 8.280 nan 0.000 0.450 135 W N 1.395 122.821 121.300 0.209 0.000 2.351 135 W HA 0.691 5.352 4.660 0.002 0.000 0.311 135 W C 0.441 176.921 176.519 -0.064 0.000 1.168 135 W CA -0.190 57.226 57.345 0.118 0.000 1.200 135 W CB 0.765 30.249 29.460 0.039 0.000 1.221 135 W HN 0.168 nan 8.180 nan 0.000 0.519 136 A N 3.135 125.873 122.820 -0.137 0.000 2.304 136 A HA 0.699 5.020 4.320 0.002 0.000 0.271 136 A C -0.867 176.672 177.584 -0.076 0.000 1.091 136 A CA -0.173 51.459 52.037 -0.675 0.000 0.812 136 A CB 0.219 18.230 19.000 -1.649 0.000 1.056 136 A HN 0.806 nan 8.150 nan 0.000 0.489 137 H N -1.124 117.852 119.070 -0.157 0.000 2.996 137 H HA 0.786 5.343 4.556 0.002 0.000 0.368 137 H C -0.825 174.429 175.328 -0.123 0.000 1.185 137 H CA -0.840 55.136 56.048 -0.119 0.000 1.160 137 H CB 1.085 30.672 29.762 -0.291 0.000 1.820 137 H HN 0.769 nan 8.280 nan 0.000 0.547 138 R N 1.978 122.331 120.500 -0.246 0.000 2.621 138 R HA 0.533 4.874 4.340 0.002 0.000 0.284 138 R C -1.439 174.732 176.300 -0.215 0.000 0.998 138 R CA -0.626 55.304 56.100 -0.284 0.000 0.895 138 R CB 2.303 32.206 30.300 -0.663 0.000 1.195 138 R HN 0.803 nan 8.270 nan 0.000 0.450 139 T N 4.799 119.278 114.554 -0.124 0.000 2.867 139 T HA 0.518 4.869 4.350 0.002 0.000 0.282 139 T C -0.132 174.603 174.700 0.058 0.000 1.000 139 T CA -0.372 61.670 62.100 -0.097 0.000 1.042 139 T CB 0.764 69.520 68.868 -0.187 0.000 0.973 139 T HN 0.401 nan 8.240 nan 0.000 0.465 140 I N 2.988 123.630 120.570 0.120 0.000 2.545 140 I HA 0.365 4.536 4.170 0.002 0.000 0.292 140 I C -0.270 175.908 176.117 0.100 0.000 1.040 140 I CA -1.030 60.367 61.300 0.161 0.000 1.068 140 I CB 1.980 40.069 38.000 0.149 0.000 1.251 140 I HN 0.415 nan 8.210 nan 0.000 0.424 141 N N 3.627 122.429 118.700 0.171 0.000 2.462 141 N HA 0.165 4.906 4.740 0.002 0.000 0.242 141 N C 0.453 175.832 175.510 -0.218 0.000 1.010 141 N CA -0.261 52.816 53.050 0.046 0.000 0.939 141 N CB 1.109 39.769 38.487 0.289 0.000 1.127 141 N HN 0.731 nan 8.380 nan 0.000 0.509 142 T N -0.257 113.983 114.554 -0.524 0.000 3.163 142 T HA 0.345 4.696 4.350 0.002 0.000 0.252 142 T C 0.845 175.268 174.700 -0.462 0.000 1.056 142 T CA -0.381 61.127 62.100 -0.988 0.000 0.947 142 T CB 0.122 68.470 68.868 -0.867 0.000 1.016 142 T HN 0.311 nan 8.240 nan 0.000 0.554 143 G N 1.293 109.967 108.800 -0.211 0.000 2.887 143 G HA2 0.501 4.462 3.960 0.002 0.000 0.277 143 G HA3 0.501 4.462 3.960 0.002 0.000 0.277 143 G C -0.300 174.615 174.900 0.026 0.000 1.346 143 G CA -0.436 44.622 45.100 -0.071 0.000 1.058 143 G HN 0.302 nan 8.290 nan 0.000 0.535 144 D N -1.615 118.806 120.400 0.034 0.000 2.369 144 D HA 0.202 4.843 4.640 0.002 0.000 0.211 144 D C 0.501 176.838 176.300 0.061 0.000 1.077 144 D CA 0.190 54.218 54.000 0.048 0.000 0.842 144 D CB 0.521 41.344 40.800 0.038 0.000 0.947 144 D HN -0.016 nan 8.370 nan 0.000 0.509 145 K N 0.398 120.839 120.400 0.068 0.000 2.350 145 K HA 0.473 4.794 4.320 0.002 0.000 0.241 145 K C -2.808 173.862 176.600 0.116 0.000 0.994 145 K CA -2.401 53.940 56.287 0.089 0.000 0.839 145 K CB 0.950 33.493 32.500 0.072 0.000 1.244 145 K HN -0.154 nan 8.250 nan 0.000 0.443 146 P HA 0.028 nan 4.420 nan 0.000 0.265 146 P C -0.726 176.672 177.300 0.164 0.000 1.193 146 P CA 0.013 63.147 63.100 0.057 0.000 0.765 146 P CB 0.175 31.832 31.700 -0.072 0.000 0.823 147 F N 5.259 125.219 119.950 0.016 0.000 2.361 147 F HA 0.485 5.013 4.527 0.002 0.000 0.364 147 F C -0.709 175.143 175.800 0.087 0.000 1.120 147 F CA -1.357 56.703 58.000 0.100 0.000 1.102 147 F CB -0.052 39.054 39.000 0.176 0.000 1.183 147 F HN 0.133 nan 8.300 nan 0.000 0.476 148 I N 8.134 128.658 120.570 -0.076 0.000 2.404 148 I HA 0.452 4.623 4.170 0.002 0.000 0.293 148 I C -1.021 174.921 176.117 -0.292 0.000 0.992 148 I CA -0.778 60.342 61.300 -0.300 0.000 1.149 148 I CB 1.412 39.326 38.000 -0.143 0.000 1.315 148 I HN 0.512 nan 8.210 nan 0.000 0.446 149 F N 5.120 124.881 119.950 -0.315 0.000 2.645 149 F HA 0.720 5.248 4.527 0.001 0.000 0.310 149 F C -1.627 174.122 175.800 -0.086 0.000 1.102 149 F CA -1.332 56.532 58.000 -0.227 0.000 0.952 149 F CB 1.191 40.021 39.000 -0.283 0.000 1.326 149 F HN 0.211 nan 8.300 nan 0.000 0.456 150 L N 2.523 123.856 121.223 0.183 0.000 2.307 150 L HA 0.942 5.283 4.340 0.002 0.000 0.284 150 L C -0.842 176.091 176.870 0.105 0.000 1.023 150 L CA -0.659 54.268 54.840 0.146 0.000 0.810 150 L CB 1.267 43.432 42.059 0.177 0.000 1.231 150 L HN 1.026 nan 8.230 nan 0.000 0.423 151 A N 5.470 128.302 122.820 0.021 0.000 2.342 151 A HA 0.851 5.172 4.320 0.002 0.000 0.323 151 A C -1.532 176.142 177.584 0.149 0.000 1.125 151 A CA -0.497 51.412 52.037 -0.213 0.000 0.785 151 A CB 1.066 19.786 19.000 -0.467 0.000 1.221 151 A HN 0.645 nan 8.150 nan 0.000 0.463 152 L N 2.615 123.923 121.223 0.142 0.000 2.381 152 L HA 0.698 5.040 4.340 0.002 0.000 0.274 152 L C -0.856 176.158 176.870 0.239 0.000 0.988 152 L CA -0.289 54.647 54.840 0.160 0.000 0.824 152 L CB 1.515 43.617 42.059 0.073 0.000 1.263 152 L HN 0.777 nan 8.230 nan 0.000 0.410 153 Y N 1.348 121.686 120.300 0.064 0.000 2.597 153 Y HA 0.777 5.328 4.550 0.002 0.000 0.340 153 Y C -2.982 172.917 175.900 -0.003 0.000 1.097 153 Y CA -3.204 54.907 58.100 0.017 0.000 1.037 153 Y CB 1.008 39.489 38.460 0.034 0.000 1.305 153 Y HN 0.295 nan 8.280 nan 0.000 0.463 154 P HA 0.103 nan 4.420 nan 0.000 0.265 154 P C 0.286 177.587 177.300 0.002 0.000 1.193 154 P CA 0.737 63.825 63.100 -0.019 0.000 0.765 154 P CB 1.214 32.892 31.700 -0.036 0.000 0.823 155 A N 3.645 126.451 122.820 -0.024 0.000 2.019 155 A HA -0.181 4.140 4.320 0.002 0.000 0.219 155 A C 1.375 178.994 177.584 0.058 0.000 1.164 155 A CA 1.943 53.986 52.037 0.009 0.000 0.644 155 A CB -0.921 18.080 19.000 0.001 0.000 0.805 155 A HN 0.633 nan 8.150 nan 0.000 0.449 156 D N -1.113 119.309 120.400 0.035 0.000 2.368 156 D HA 0.410 5.051 4.640 0.002 0.000 0.218 156 D C 1.250 177.564 176.300 0.024 0.000 1.112 156 D CA 0.615 54.637 54.000 0.038 0.000 0.834 156 D CB -0.250 40.563 40.800 0.023 0.000 0.953 156 D HN 0.253 nan 8.370 nan 0.000 0.505 157 A N 0.873 123.695 122.820 0.004 0.000 1.873 157 A HA 0.382 4.703 4.320 0.002 0.000 0.215 157 A C 1.670 179.257 177.584 0.005 0.000 1.186 157 A CA 1.334 53.313 52.037 -0.096 0.000 0.616 157 A CB -1.160 17.637 19.000 -0.339 0.000 0.823 157 A HN 0.744 nan 8.150 nan 0.000 0.442 158 G N -2.058 106.776 108.800 0.057 0.000 2.796 158 G HA2 -0.047 3.914 3.960 0.002 0.000 0.226 158 G HA3 -0.047 3.914 3.960 0.002 0.000 0.226 158 G C -0.585 174.292 174.900 -0.039 0.000 1.381 158 G CA 0.109 45.284 45.100 0.125 0.000 0.867 158 G HN 1.140 nan 8.290 nan 0.000 0.552 159 H N -0.384 118.692 119.070 0.010 0.000 2.782 159 H HA 0.559 5.116 4.556 0.002 0.000 0.347 159 H C -0.919 174.301 175.328 -0.180 0.000 1.038 159 H CA -0.236 55.686 56.048 -0.210 0.000 1.255 159 H CB 2.035 31.404 29.762 -0.655 0.000 1.623 159 H HN 0.597 nan 8.280 nan 0.000 0.525 160 D N 2.647 123.031 120.400 -0.028 0.000 2.479 160 D HA 0.098 4.739 4.640 0.002 0.000 0.247 160 D C -0.253 176.074 176.300 0.046 0.000 1.119 160 D CA -0.330 53.699 54.000 0.050 0.000 0.922 160 D CB 0.078 40.942 40.800 0.107 0.000 1.014 160 D HN 0.451 nan 8.370 nan 0.000 0.510 161 Y N 1.752 122.160 120.300 0.181 0.000 2.365 161 Y HA 0.170 4.721 4.550 0.002 0.000 0.293 161 Y C 2.472 178.454 175.900 0.137 0.000 1.119 161 Y CA 0.802 59.009 58.100 0.178 0.000 1.203 161 Y CB -0.205 38.343 38.460 0.146 0.000 1.026 161 Y HN 0.496 nan 8.280 nan 0.000 0.549 162 G N -0.234 108.717 108.800 0.251 0.000 2.574 162 G HA2 -0.326 3.635 3.960 0.002 0.000 0.220 162 G HA3 -0.326 3.635 3.960 0.002 0.000 0.220 162 G C 1.746 176.696 174.900 0.083 0.000 1.173 162 G CA 2.004 47.189 45.100 0.143 0.000 0.772 162 G HN 0.338 nan 8.290 nan 0.000 0.585 163 T N 1.387 115.991 114.554 0.083 0.000 2.788 163 T HA -0.074 4.277 4.350 0.002 0.000 0.268 163 T C 2.318 177.018 174.700 0.000 0.000 1.044 163 T CA 1.026 63.152 62.100 0.043 0.000 1.139 163 T CB -0.061 68.854 68.868 0.079 0.000 0.867 163 T HN 0.122 nan 8.240 nan 0.000 0.454 164 I N 1.537 122.112 120.570 0.008 0.000 2.353 164 I HA 0.015 4.187 4.170 0.002 0.000 0.248 164 I C 2.899 178.923 176.117 -0.156 0.000 1.119 164 I CA 0.687 61.924 61.300 -0.105 0.000 1.417 164 I CB -1.670 36.314 38.000 -0.028 0.000 1.078 164 I HN 0.172 nan 8.210 nan 0.000 0.421 165 A N 0.571 123.338 122.820 -0.088 0.000 1.972 165 A HA -0.242 4.079 4.320 0.002 0.000 0.219 165 A C 2.297 179.741 177.584 -0.234 0.000 1.169 165 A CA 2.063 53.947 52.037 -0.255 0.000 0.635 165 A CB -0.473 18.525 19.000 -0.003 0.000 0.810 165 A HN 0.429 nan 8.150 nan 0.000 0.446 166 E N -0.408 119.717 120.200 -0.125 0.000 2.086 166 E HA -0.060 4.291 4.350 0.002 0.000 0.190 166 E C 1.484 178.015 176.600 -0.115 0.000 0.975 166 E CA 1.508 57.846 56.400 -0.103 0.000 0.813 166 E CB 0.003 29.668 29.700 -0.058 0.000 0.768 166 E HN 0.440 nan 8.360 nan 0.000 0.457 167 K N -0.724 119.605 120.400 -0.118 0.000 2.391 167 K HA 0.387 4.708 4.320 0.002 0.000 0.197 167 K C 0.520 177.045 176.600 -0.125 0.000 1.087 167 K CA 0.436 56.659 56.287 -0.107 0.000 1.012 167 K CB 1.077 33.526 32.500 -0.085 0.000 0.925 167 K HN 0.262 nan 8.250 nan 0.000 0.547 168 G N 0.864 109.560 108.800 -0.173 0.000 2.697 168 G HA2 -0.291 3.670 3.960 0.002 0.000 0.240 168 G HA3 -0.291 3.670 3.960 0.002 0.000 0.240 168 G C -0.574 174.239 174.900 -0.145 0.000 1.346 168 G CA -0.548 44.473 45.100 -0.131 0.000 0.887 168 G HN 0.078 nan 8.290 nan 0.000 0.569 169 F N 0.549 120.467 119.950 -0.053 0.000 2.403 169 F HA 0.512 5.040 4.527 0.002 0.000 0.326 169 F C 1.953 177.744 175.800 -0.014 0.000 1.081 169 F CA 0.423 58.407 58.000 -0.027 0.000 1.041 169 F CB 1.967 40.955 39.000 -0.019 0.000 1.234 169 F HN 0.655 nan 8.300 nan 0.000 0.503 170 S N -0.117 115.687 115.700 0.174 0.000 2.474 170 S HA 0.029 4.500 4.470 0.002 0.000 0.235 170 S C 0.360 175.022 174.600 0.104 0.000 0.997 170 S CA 0.646 58.908 58.200 0.103 0.000 0.949 170 S CB -0.275 62.976 63.200 0.086 0.000 0.766 170 S HN 0.376 nan 8.310 nan 0.000 0.517 171 K N 1.206 121.690 120.400 0.141 0.000 2.395 171 K HA 0.625 4.946 4.320 0.002 0.000 0.247 171 K C -0.363 176.270 176.600 0.056 0.000 0.973 171 K CA -0.807 55.526 56.287 0.075 0.000 0.828 171 K CB 2.121 34.650 32.500 0.049 0.000 1.272 171 K HN 0.408 nan 8.250 nan 0.000 0.439 172 I N -2.226 118.355 120.570 0.018 0.000 2.740 172 I HA 0.595 4.766 4.170 0.002 0.000 0.303 172 I C -0.618 175.487 176.117 -0.021 0.000 1.044 172 I CA -1.292 60.018 61.300 0.017 0.000 1.064 172 I CB 2.095 40.121 38.000 0.044 0.000 1.249 172 I HN 0.030 nan 8.210 nan 0.000 0.433 173 V N 5.317 125.236 119.914 0.007 0.000 2.378 173 V HA 0.612 4.733 4.120 0.002 0.000 0.288 173 V C 0.205 176.406 176.094 0.180 0.000 1.016 173 V CA -0.435 61.867 62.300 0.003 0.000 0.840 173 V CB 1.252 33.020 31.823 -0.090 0.000 0.994 173 V HN 0.725 nan 8.190 nan 0.000 0.431 174 V N 1.561 121.544 119.914 0.115 0.000 3.156 174 V HA 0.741 4.862 4.120 0.002 0.000 0.311 174 V C -0.675 175.412 176.094 -0.013 0.000 1.208 174 V CA -0.869 61.413 62.300 -0.029 0.000 1.063 174 V CB 2.234 34.022 31.823 -0.058 0.000 1.098 174 V HN 0.823 nan 8.190 nan 0.000 0.452 175 E N 0.005 120.032 120.200 -0.287 0.000 2.166 175 E HA 0.552 4.903 4.350 0.002 0.000 0.275 175 E C -1.088 175.470 176.600 -0.070 0.000 0.941 175 E CA -0.445 55.884 56.400 -0.118 0.000 0.784 175 E CB 1.576 31.122 29.700 -0.257 0.000 1.115 175 E HN 0.861 nan 8.360 nan 0.000 0.399 176 E N 4.542 124.739 120.200 -0.006 0.000 2.874 176 E HA 0.104 4.455 4.350 0.002 0.000 0.320 176 E C -0.385 176.220 176.600 0.008 0.000 1.141 176 E CA -0.296 56.098 56.400 -0.009 0.000 0.774 176 E CB 0.532 30.228 29.700 -0.007 0.000 1.542 176 E HN 0.679 nan 8.360 nan 0.000 0.380 177 N N 1.144 119.849 118.700 0.009 0.000 2.929 177 N HA -0.183 4.558 4.740 0.002 0.000 0.234 177 N C -0.212 175.316 175.510 0.030 0.000 0.908 177 N CA 1.853 54.913 53.050 0.016 0.000 0.993 177 N CB -0.437 38.056 38.487 0.010 0.000 1.075 177 N HN 0.714 nan 8.380 nan 0.000 0.603 178 G N -0.741 108.086 108.800 0.045 0.000 2.451 178 G HA2 0.329 4.290 3.960 0.002 0.000 0.292 178 G HA3 0.329 4.290 3.960 0.002 0.000 0.292 178 G C -1.746 173.216 174.900 0.102 0.000 1.427 178 G CA -0.397 44.742 45.100 0.066 0.000 0.792 178 G HN 0.260 nan 8.290 nan 0.000 0.498 179 K N 0.733 121.200 120.400 0.112 0.000 2.349 179 K HA 0.514 4.835 4.320 0.002 0.000 0.288 179 K C -0.773 175.855 176.600 0.046 0.000 1.058 179 K CA -0.040 56.331 56.287 0.141 0.000 0.953 179 K CB 0.734 33.265 32.500 0.052 0.000 0.997 179 K HN 0.324 nan 8.250 nan 0.000 0.477 180 V N 4.367 124.304 119.914 0.038 0.000 2.656 180 V HA 0.343 4.464 4.120 0.002 0.000 0.307 180 V C -0.556 175.479 176.094 -0.097 0.000 1.051 180 V CA -1.074 61.207 62.300 -0.031 0.000 0.893 180 V CB 2.202 34.020 31.823 -0.008 0.000 0.999 180 V HN 0.462 nan 8.190 nan 0.000 0.426 181 V N 5.285 125.109 119.914 -0.150 0.000 2.334 181 V HA 0.628 4.749 4.120 0.002 0.000 0.281 181 V C -0.099 175.945 176.094 -0.082 0.000 1.016 181 V CA -0.327 61.858 62.300 -0.190 0.000 0.832 181 V CB 1.478 33.118 31.823 -0.305 0.000 0.999 181 V HN 0.763 nan 8.190 nan 0.000 0.439 182 V N 2.308 122.192 119.914 -0.049 0.000 3.155 182 V HA 0.663 4.784 4.120 0.002 0.000 0.313 182 V C -0.245 175.850 176.094 0.002 0.000 1.162 182 V CA -1.579 60.711 62.300 -0.016 0.000 1.048 182 V CB 1.869 33.687 31.823 -0.008 0.000 1.092 182 V HN 0.672 nan 8.190 nan 0.000 0.447 183 K N 1.338 121.745 120.400 0.012 0.000 2.448 183 K HA 0.163 4.484 4.320 0.002 0.000 0.278 183 K C -0.448 176.166 176.600 0.023 0.000 1.009 183 K CA 0.089 56.389 56.287 0.022 0.000 0.995 183 K CB 0.166 32.678 32.500 0.019 0.000 0.917 183 K HN 0.841 nan 8.250 nan 0.000 0.481 184 D N 2.649 123.069 120.400 0.033 0.000 2.336 184 D HA 0.029 4.670 4.640 0.002 0.000 0.249 184 D C 0.294 176.606 176.300 0.019 0.000 1.213 184 D CA -0.141 53.878 54.000 0.032 0.000 0.870 184 D CB 0.451 41.279 40.800 0.047 0.000 1.076 184 D HN 0.376 nan 8.370 nan 0.000 0.483 185 N N 4.299 123.009 118.700 0.016 0.000 2.037 185 N HA -0.145 4.596 4.740 0.002 0.000 0.196 185 N C -1.169 174.343 175.510 0.002 0.000 1.034 185 N CA 1.344 54.399 53.050 0.009 0.000 0.861 185 N CB -1.005 37.489 38.487 0.011 0.000 1.039 185 N HN 0.536 nan 8.380 nan 0.000 0.427 186 P HA 0.098 nan 4.420 nan 0.000 0.255 186 P C -0.127 177.161 177.300 -0.021 0.000 1.427 186 P CA 0.185 63.276 63.100 -0.015 0.000 0.863 186 P CB 0.112 31.798 31.700 -0.023 0.000 1.444 187 K N 0.000 120.394 120.400 -0.010 0.000 2.780 187 K HA 0.000 4.321 4.320 0.002 0.000 0.191 187 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 187 K CB 0.000 32.504 32.500 0.007 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543