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 2i9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE DMVMSQSPSS LAVSAGEKVS MScKSSQTLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcKQSYNL DATA SEQUENCE WTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER AAGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 M N 1.969 121.585 119.600 0.026 0.000 2.264 2 M HA 0.643 5.123 4.480 -0.000 0.000 0.352 2 M C -1.626 174.696 176.300 0.036 0.000 1.173 2 M CA -0.430 54.888 55.300 0.029 0.000 1.075 2 M CB 1.645 34.260 32.600 0.024 0.000 1.621 2 M HN 0.081 nan 8.290 nan 0.000 0.457 3 V N 6.605 126.543 119.914 0.039 0.000 2.569 3 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 3 V C -0.918 175.209 176.094 0.055 0.000 1.044 3 V CA -0.796 61.533 62.300 0.048 0.000 0.874 3 V CB 1.959 33.809 31.823 0.045 0.000 1.002 3 V HN 0.805 nan 8.190 nan 0.000 0.424 4 M N 3.424 123.063 119.600 0.065 0.000 2.180 4 M HA 0.518 4.998 4.480 -0.000 0.000 0.350 4 M C -0.119 176.233 176.300 0.086 0.000 1.125 4 M CA -0.103 55.239 55.300 0.070 0.000 1.031 4 M CB 1.204 33.842 32.600 0.064 0.000 1.623 4 M HN 0.506 nan 8.290 nan 0.000 0.451 5 S N 3.461 119.214 115.700 0.088 0.000 2.640 5 S HA 0.488 4.958 4.470 -0.000 0.000 0.320 5 S C -0.311 174.357 174.600 0.112 0.000 1.097 5 S CA -0.717 57.539 58.200 0.094 0.000 1.092 5 S CB 1.491 64.739 63.200 0.079 0.000 0.988 5 S HN 0.556 nan 8.310 nan 0.000 0.470 6 Q N 1.439 121.313 119.800 0.124 0.000 2.226 6 Q HA 0.745 5.085 4.340 -0.000 0.000 0.256 6 Q C -0.576 175.503 176.000 0.131 0.000 0.962 6 Q CA -0.583 55.311 55.803 0.151 0.000 0.887 6 Q CB 1.880 30.721 28.738 0.172 0.000 1.282 6 Q HN 0.563 nan 8.270 nan 0.000 0.449 7 S N 1.069 116.853 115.700 0.141 0.000 2.542 7 S HA 0.496 4.966 4.470 -0.000 0.000 0.276 7 S C -2.735 171.925 174.600 0.101 0.000 1.148 7 S CA -1.116 57.147 58.200 0.105 0.000 0.886 7 S CB 1.431 64.683 63.200 0.087 0.000 1.109 7 S HN 0.395 nan 8.310 nan 0.000 0.458 8 P HA 0.268 nan 4.420 nan 0.000 0.289 8 P C 0.757 178.100 177.300 0.072 0.000 1.299 8 P CA -0.310 62.829 63.100 0.064 0.000 0.766 8 P CB 0.482 32.210 31.700 0.048 0.000 1.226 9 S N -1.338 114.398 115.700 0.061 0.000 2.414 9 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 9 S C 0.836 175.470 174.600 0.056 0.000 1.022 9 S CA 0.705 58.941 58.200 0.059 0.000 0.958 9 S CB -0.798 62.432 63.200 0.050 0.000 0.797 9 S HN 0.743 nan 8.310 nan 0.000 0.493 10 S N 0.521 116.253 115.700 0.053 0.000 2.552 10 S HA 0.704 5.174 4.470 -0.000 0.000 0.272 10 S C -1.689 172.942 174.600 0.051 0.000 1.150 10 S CA -1.131 57.102 58.200 0.056 0.000 0.849 10 S CB 1.543 64.773 63.200 0.051 0.000 1.113 10 S HN 0.761 nan 8.310 nan 0.000 0.458 11 L N -1.161 120.094 121.223 0.054 0.000 2.505 11 L HA 1.024 5.364 4.340 -0.000 0.000 0.259 11 L C -0.456 176.445 176.870 0.052 0.000 0.952 11 L CA -1.401 53.465 54.840 0.044 0.000 0.840 11 L CB 0.891 42.965 42.059 0.026 0.000 1.358 11 L HN 1.142 nan 8.230 nan 0.000 0.409 12 A N 1.569 124.421 122.820 0.053 0.000 2.317 12 A HA 0.946 5.266 4.320 -0.000 0.000 0.327 12 A C -0.680 176.930 177.584 0.043 0.000 1.178 12 A CA -0.656 51.421 52.037 0.067 0.000 0.817 12 A CB 1.644 20.702 19.000 0.096 0.000 1.189 12 A HN 1.415 nan 8.150 nan 0.000 0.489 13 V N 1.978 121.911 119.914 0.033 0.000 3.012 13 V HA 0.634 4.754 4.120 -0.000 0.000 0.307 13 V C -0.188 175.904 176.094 -0.004 0.000 1.166 13 V CA -0.384 61.920 62.300 0.006 0.000 0.974 13 V CB 2.569 34.380 31.823 -0.019 0.000 1.040 13 V HN 1.018 nan 8.190 nan 0.000 0.428 14 S N 3.192 118.882 115.700 -0.017 0.000 2.632 14 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 14 S C 0.239 174.813 174.600 -0.044 0.000 1.260 14 S CA 0.091 58.270 58.200 -0.034 0.000 1.010 14 S CB 1.532 64.712 63.200 -0.034 0.000 0.965 14 S HN 1.458 nan 8.310 nan 0.000 0.534 15 A N 0.747 123.536 122.820 -0.052 0.000 2.540 15 A HA 0.498 4.818 4.320 -0.000 0.000 0.239 15 A C 1.492 179.045 177.584 -0.051 0.000 1.061 15 A CA 0.467 52.472 52.037 -0.052 0.000 0.758 15 A CB -1.068 17.901 19.000 -0.053 0.000 0.991 15 A HN 1.646 nan 8.150 nan 0.000 0.502 16 G N 1.597 110.363 108.800 -0.058 0.000 2.399 16 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 16 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 16 G C 0.294 175.155 174.900 -0.064 0.000 1.096 16 G CA 0.368 45.433 45.100 -0.057 0.000 0.650 16 G HN 0.872 nan 8.290 nan 0.000 0.512 17 E N 0.816 120.980 120.200 -0.060 0.000 2.435 17 E HA 0.472 4.822 4.350 -0.000 0.000 0.256 17 E C 0.258 176.807 176.600 -0.084 0.000 1.245 17 E CA 0.230 56.593 56.400 -0.062 0.000 0.989 17 E CB 0.506 30.176 29.700 -0.049 0.000 0.983 17 E HN 0.390 nan 8.360 nan 0.000 0.480 18 K N 0.455 120.805 120.400 -0.083 0.000 2.203 18 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 18 K C -1.257 175.280 176.600 -0.105 0.000 0.944 18 K CA -0.696 55.527 56.287 -0.108 0.000 0.829 18 K CB 1.385 33.827 32.500 -0.096 0.000 1.125 18 K HN 0.351 nan 8.250 nan 0.000 0.430 19 V N -1.512 118.318 119.914 -0.139 0.000 3.078 19 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 19 V C -0.954 175.046 176.094 -0.157 0.000 1.138 19 V CA -0.712 61.508 62.300 -0.133 0.000 1.007 19 V CB 1.976 33.713 31.823 -0.142 0.000 1.045 19 V HN 0.682 nan 8.190 nan 0.000 0.432 20 S N 3.161 118.785 115.700 -0.125 0.000 2.543 20 S HA 0.830 5.300 4.470 -0.000 0.000 0.271 20 S C -0.703 173.847 174.600 -0.083 0.000 1.148 20 S CA -0.796 57.329 58.200 -0.125 0.000 0.914 20 S CB 1.604 64.754 63.200 -0.084 0.000 1.096 20 S HN 1.134 nan 8.310 nan 0.000 0.471 21 M N 0.699 120.247 119.600 -0.086 0.000 2.619 21 M HA 0.785 5.265 4.480 -0.000 0.000 0.297 21 M C -0.664 175.717 176.300 0.136 0.000 1.229 21 M CA -0.751 54.563 55.300 0.024 0.000 0.860 21 M CB 1.999 34.621 32.600 0.036 0.000 1.741 21 M HN 0.479 nan 8.290 nan 0.000 0.462 22 S N 0.536 116.361 115.700 0.208 0.000 2.537 22 S HA 0.739 5.208 4.470 -0.000 0.000 0.301 22 S C -1.357 173.447 174.600 0.339 0.000 1.092 22 S CA -0.519 57.841 58.200 0.267 0.000 1.048 22 S CB 1.742 65.037 63.200 0.159 0.000 1.053 22 S HN 0.921 nan 8.310 nan 0.000 0.501 23 c N 4.817 123.641 118.600 0.373 0.000 2.397 23 c HA 0.744 5.314 4.570 -0.000 0.000 0.325 23 c C -1.269 172.986 174.090 0.276 0.000 1.201 23 c CA -0.506 55.981 56.329 0.264 0.000 1.377 23 c CB -0.084 42.492 42.510 0.110 0.000 2.038 23 c HN 1.001 nan 8.230 nan 0.000 0.457 24 K N 4.057 124.569 120.400 0.186 0.000 2.443 24 K HA 0.604 4.924 4.320 -0.000 0.000 0.252 24 K C -0.556 176.122 176.600 0.130 0.000 0.933 24 K CA -0.178 56.204 56.287 0.159 0.000 0.792 24 K CB 2.271 34.828 32.500 0.095 0.000 1.185 24 K HN 0.794 nan 8.250 nan 0.000 0.425 25 S N -0.272 115.511 115.700 0.140 0.000 2.593 25 S HA 0.183 4.653 4.470 -0.000 0.000 0.297 25 S C 0.803 175.436 174.600 0.056 0.000 1.112 25 S CA -0.798 57.459 58.200 0.094 0.000 1.043 25 S CB 1.600 64.864 63.200 0.107 0.000 1.054 25 S HN 0.601 nan 8.310 nan 0.000 0.516 26 S N 0.176 115.901 115.700 0.041 0.000 2.650 26 S HA 0.168 4.638 4.470 -0.000 0.000 0.219 26 S C 0.177 174.786 174.600 0.015 0.000 0.960 26 S CA -0.231 57.984 58.200 0.027 0.000 0.925 26 S CB -0.487 62.730 63.200 0.028 0.000 0.775 26 S HN 0.675 nan 8.310 nan 0.000 0.525 27 Q N 0.670 120.476 119.800 0.010 0.000 2.391 27 Q HA 0.314 4.654 4.340 -0.000 0.000 0.279 27 Q C -1.053 174.915 176.000 -0.053 0.000 1.028 27 Q CA -0.276 55.518 55.803 -0.015 0.000 0.836 27 Q CB 1.846 30.585 28.738 0.001 0.000 1.414 27 Q HN 0.276 nan 8.270 nan 0.000 0.397 28 T N 1.056 115.546 114.554 -0.107 0.000 2.901 28 T HA 0.348 4.698 4.350 -0.000 0.000 0.301 28 T C 0.771 175.227 174.700 -0.406 0.000 1.012 28 T CA -0.028 61.974 62.100 -0.164 0.000 1.135 28 T CB 0.047 68.825 68.868 -0.151 0.000 0.936 28 T HN 0.459 nan 8.240 nan 0.000 0.539 29 L N 4.541 125.603 121.223 -0.268 0.000 2.700 29 L HA 0.396 4.736 4.340 -0.000 0.000 0.234 29 L C 0.150 176.863 176.870 -0.262 0.000 1.156 29 L CA -0.423 54.169 54.840 -0.413 0.000 0.946 29 L CB -0.025 42.031 42.059 -0.006 0.000 1.216 29 L HN 0.412 nan 8.230 nan 0.000 0.493 30 L N 0.567 121.655 121.223 -0.225 0.000 2.325 30 L HA 0.394 4.734 4.340 -0.000 0.000 0.279 30 L C -0.072 176.796 176.870 -0.004 0.000 1.054 30 L CA 0.014 54.841 54.840 -0.021 0.000 0.804 30 L CB 1.183 43.246 42.059 0.005 0.000 1.200 30 L HN -0.023 nan 8.230 nan 0.000 0.436 31 N N 2.345 121.138 118.700 0.155 0.000 2.546 31 N HA 0.125 4.865 4.740 -0.000 0.000 0.238 31 N C 0.431 175.998 175.510 0.094 0.000 0.984 31 N CA 0.064 53.223 53.050 0.182 0.000 0.935 31 N CB 1.121 39.786 38.487 0.297 0.000 1.122 31 N HN 0.814 nan 8.380 nan 0.000 0.510 32 S N 3.738 119.472 115.700 0.058 0.000 2.393 32 S HA -0.257 4.213 4.470 -0.000 0.000 0.235 32 S C 1.740 176.356 174.600 0.028 0.000 1.061 32 S CA 1.391 59.610 58.200 0.031 0.000 1.129 32 S CB -0.107 63.106 63.200 0.022 0.000 1.011 32 S HN 0.666 nan 8.310 nan 0.000 0.436 33 R N 0.628 121.147 120.500 0.032 0.000 2.082 33 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 33 R C 2.861 179.170 176.300 0.015 0.000 1.136 33 R CA 1.907 58.020 56.100 0.021 0.000 0.935 33 R CB -1.126 29.186 30.300 0.021 0.000 0.842 33 R HN 0.697 nan 8.270 nan 0.000 0.430 34 T N -2.320 112.249 114.554 0.025 0.000 3.067 34 T HA 0.098 4.448 4.350 -0.000 0.000 0.257 34 T C 0.830 175.519 174.700 -0.018 0.000 1.105 34 T CA -0.063 62.035 62.100 -0.003 0.000 1.104 34 T CB 0.252 69.116 68.868 -0.007 0.000 0.925 34 T HN 0.157 nan 8.240 nan 0.000 0.498 35 R N 0.091 120.597 120.500 0.010 0.000 3.963 35 R HA -0.105 4.235 4.340 -0.000 0.000 0.394 35 R C 0.025 176.321 176.300 -0.006 0.000 1.131 35 R CA 0.997 57.100 56.100 0.005 0.000 1.059 35 R CB -2.119 28.175 30.300 -0.010 0.000 1.614 35 R HN 0.685 nan 8.270 nan 0.000 0.546 36 K N 1.632 122.021 120.400 -0.018 0.000 2.205 36 K HA 0.200 4.520 4.320 -0.000 0.000 0.279 36 K C -0.282 176.342 176.600 0.040 0.000 1.027 36 K CA -0.312 55.910 56.287 -0.108 0.000 0.932 36 K CB 0.653 32.941 32.500 -0.353 0.000 1.032 36 K HN -0.045 nan 8.250 nan 0.000 0.466 37 N N 4.132 122.851 118.700 0.031 0.000 2.501 37 N HA 0.100 4.840 4.740 -0.000 0.000 0.245 37 N C -1.210 174.358 175.510 0.097 0.000 0.974 37 N CA -0.324 52.827 53.050 0.168 0.000 0.941 37 N CB 0.699 39.355 38.487 0.283 0.000 1.122 37 N HN 0.484 nan 8.380 nan 0.000 0.507 38 Y N 2.499 122.836 120.300 0.061 0.000 2.758 38 Y HA 0.165 4.715 4.550 0.000 0.000 0.351 38 Y C 0.291 176.169 175.900 -0.036 0.000 1.214 38 Y CA -0.160 57.990 58.100 0.082 0.000 1.983 38 Y CB -0.338 38.208 38.460 0.144 0.000 2.062 38 Y HN 0.393 nan 8.280 nan 0.000 0.416 39 L N 0.891 122.095 121.223 -0.031 0.000 2.455 39 L HA 0.949 5.289 4.340 -0.000 0.000 0.264 39 L C -1.099 175.659 176.870 -0.188 0.000 0.968 39 L CA -0.554 54.135 54.840 -0.253 0.000 0.827 39 L CB 1.664 43.266 42.059 -0.762 0.000 1.317 39 L HN 0.180 nan 8.230 nan 0.000 0.407 40 A N 2.957 125.643 122.820 -0.224 0.000 2.435 40 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 40 A C -2.223 175.129 177.584 -0.386 0.000 1.147 40 A CA -0.523 51.394 52.037 -0.200 0.000 0.775 40 A CB 1.056 19.952 19.000 -0.173 0.000 1.340 40 A HN 0.726 nan 8.150 nan 0.000 0.427 41 W N -0.418 120.758 121.300 -0.207 0.000 2.656 41 W HA 0.664 5.324 4.660 0.000 0.000 0.327 41 W C -1.387 174.998 176.519 -0.223 0.000 1.041 41 W CA 0.134 57.437 57.345 -0.071 0.000 1.229 41 W CB 1.583 31.062 29.460 0.031 0.000 1.397 41 W HN 0.579 nan 8.180 nan 0.000 0.479 42 Y N 1.568 122.137 120.300 0.448 0.000 2.446 42 Y HA 0.369 4.919 4.550 -0.000 0.000 0.345 42 Y C 0.026 176.087 175.900 0.268 0.000 0.984 42 Y CA -1.269 57.020 58.100 0.316 0.000 1.058 42 Y CB 2.156 40.801 38.460 0.310 0.000 1.220 42 Y HN 0.290 nan 8.280 nan 0.000 0.455 43 Q N 2.935 122.880 119.800 0.242 0.000 2.312 43 Q HA 0.381 4.721 4.340 -0.000 0.000 0.263 43 Q C -1.458 174.516 176.000 -0.044 0.000 0.995 43 Q CA -0.844 54.899 55.803 -0.100 0.000 0.853 43 Q CB 1.734 30.362 28.738 -0.184 0.000 1.300 43 Q HN 0.807 nan 8.270 nan 0.000 0.448 44 Q N 3.997 123.726 119.800 -0.118 0.000 2.490 44 Q HA 0.295 4.635 4.340 -0.000 0.000 0.255 44 Q C -1.364 174.595 176.000 -0.069 0.000 0.997 44 Q CA -0.434 55.354 55.803 -0.024 0.000 0.709 44 Q CB 1.142 29.944 28.738 0.106 0.000 1.255 44 Q HN 0.517 nan 8.270 nan 0.000 0.486 45 K N 3.985 124.348 120.400 -0.062 0.000 2.295 45 K HA 0.266 4.586 4.320 -0.000 0.000 0.270 45 K C -2.225 174.366 176.600 -0.016 0.000 1.011 45 K CA -1.550 54.712 56.287 -0.042 0.000 0.953 45 K CB 0.380 32.864 32.500 -0.026 0.000 0.956 45 K HN 0.464 nan 8.250 nan 0.000 0.477 46 P HA -0.179 nan 4.420 nan 0.000 0.261 46 P C 0.505 177.807 177.300 0.003 0.000 1.158 46 P CA 0.964 64.070 63.100 0.009 0.000 0.758 46 P CB 0.214 31.925 31.700 0.019 0.000 0.763 47 G N 1.705 110.508 108.800 0.004 0.000 2.187 47 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.261 47 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.261 47 G C 0.060 174.953 174.900 -0.012 0.000 1.000 47 G CA 0.249 45.347 45.100 -0.003 0.000 0.718 47 G HN 0.660 nan 8.290 nan 0.000 0.519 48 Q N -0.979 118.812 119.800 -0.015 0.000 2.814 48 Q HA 0.680 5.020 4.340 -0.000 0.000 0.283 48 Q C -0.142 175.839 176.000 -0.031 0.000 1.071 48 Q CA -0.695 55.095 55.803 -0.022 0.000 0.849 48 Q CB 1.503 30.230 28.738 -0.019 0.000 1.437 48 Q HN 0.198 nan 8.270 nan 0.000 0.492 49 S N 1.174 116.852 115.700 -0.036 0.000 2.632 49 S HA 0.418 4.888 4.470 -0.000 0.000 0.271 49 S C -2.357 172.219 174.600 -0.041 0.000 1.260 49 S CA -0.968 57.201 58.200 -0.052 0.000 1.010 49 S CB 0.676 63.845 63.200 -0.051 0.000 0.965 49 S HN 0.279 nan 8.310 nan 0.000 0.534 50 P HA 0.250 nan 4.420 nan 0.000 0.275 50 P C -0.858 176.472 177.300 0.051 0.000 1.227 50 P CA -0.263 62.824 63.100 -0.021 0.000 0.781 50 P CB 0.443 32.053 31.700 -0.151 0.000 0.906 51 K N 2.943 123.422 120.400 0.131 0.000 2.221 51 K HA 0.407 4.727 4.320 -0.000 0.000 0.258 51 K C -0.937 175.836 176.600 0.287 0.000 0.944 51 K CA -0.997 55.379 56.287 0.147 0.000 0.823 51 K CB 0.909 33.435 32.500 0.044 0.000 1.113 51 K HN 0.255 nan 8.250 nan 0.000 0.431 52 L N 5.791 127.165 121.223 0.252 0.000 2.360 52 L HA 0.146 4.486 4.340 -0.000 0.000 0.276 52 L C 0.061 176.920 176.870 -0.019 0.000 1.121 52 L CA 0.517 55.409 54.840 0.086 0.000 0.845 52 L CB 0.440 42.542 42.059 0.072 0.000 1.143 52 L HN 0.864 nan 8.230 nan 0.000 0.452 53 L N 4.864 126.047 121.223 -0.067 0.000 2.356 53 L HA 0.305 4.645 4.340 -0.000 0.000 0.193 53 L C -0.112 176.748 176.870 -0.017 0.000 1.087 53 L CA 0.097 54.897 54.840 -0.065 0.000 0.817 53 L CB 0.282 42.301 42.059 -0.066 0.000 1.035 53 L HN 0.450 nan 8.230 nan 0.000 0.482 54 I N -0.285 120.308 120.570 0.038 0.000 2.582 54 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 54 I C -1.007 175.146 176.117 0.060 0.000 1.066 54 I CA -0.661 60.666 61.300 0.045 0.000 1.053 54 I CB 1.510 39.603 38.000 0.155 0.000 1.241 54 I HN 0.028 nan 8.210 nan 0.000 0.421 55 Y N 2.128 122.350 120.300 -0.131 0.000 2.570 55 Y HA 0.678 5.228 4.550 -0.000 0.000 0.345 55 Y C -0.857 175.016 175.900 -0.045 0.000 1.014 55 Y CA -1.575 56.404 58.100 -0.203 0.000 1.063 55 Y CB 0.940 39.129 38.460 -0.451 0.000 1.272 55 Y HN 0.570 nan 8.280 nan 0.000 0.477 56 W N 1.396 122.726 121.300 0.049 0.000 4.949 56 W HA -0.192 4.468 4.660 -0.000 0.000 0.380 56 W C 1.064 177.548 176.519 -0.059 0.000 1.446 56 W CA 1.774 59.085 57.345 -0.056 0.000 0.869 56 W CB -2.079 27.339 29.460 -0.070 0.000 2.591 56 W HN 1.654 nan 8.180 nan 0.000 1.398 57 A N -2.230 120.678 122.820 0.147 0.000 4.284 57 A HA -0.339 3.981 4.320 -0.000 0.000 0.264 57 A C 1.646 179.355 177.584 0.209 0.000 0.856 57 A CA 3.844 55.981 52.037 0.168 0.000 1.165 57 A CB -1.821 17.322 19.000 0.239 0.000 1.059 57 A HN 1.764 nan 8.150 nan 0.000 0.803 58 S N -4.305 111.467 115.700 0.121 0.000 2.551 58 S HA 0.273 4.743 4.470 -0.000 0.000 0.236 58 S C 0.086 174.658 174.600 -0.048 0.000 0.915 58 S CA 0.931 59.169 58.200 0.064 0.000 1.525 58 S CB -0.436 62.813 63.200 0.083 0.000 1.256 58 S HN 1.002 nan 8.310 nan 0.000 0.641 59 T N 3.345 117.787 114.554 -0.186 0.000 2.780 59 T HA 0.508 4.858 4.350 -0.000 0.000 0.294 59 T C -0.123 174.262 174.700 -0.526 0.000 0.949 59 T CA -0.151 61.697 62.100 -0.420 0.000 1.074 59 T CB 0.979 69.391 68.868 -0.759 0.000 0.910 59 T HN 0.311 nan 8.240 nan 0.000 0.501 60 R N 2.433 122.767 120.500 -0.277 0.000 2.491 60 R HA 0.222 4.562 4.340 -0.000 0.000 0.283 60 R C 0.199 176.449 176.300 -0.082 0.000 1.072 60 R CA -0.388 55.629 56.100 -0.140 0.000 1.048 60 R CB 0.391 30.661 30.300 -0.050 0.000 0.983 60 R HN 0.546 nan 8.270 nan 0.000 0.450 61 E N 2.098 122.320 120.200 0.037 0.000 2.366 61 E HA 0.091 4.441 4.350 -0.000 0.000 0.266 61 E C -0.747 175.889 176.600 0.060 0.000 1.051 61 E CA -0.001 56.497 56.400 0.163 0.000 0.884 61 E CB 1.076 30.840 29.700 0.108 0.000 1.006 61 E HN 0.492 nan 8.360 nan 0.000 0.417 62 S N 2.793 118.526 115.700 0.055 0.000 2.593 62 S HA 0.279 4.749 4.470 -0.000 0.000 0.300 62 S C 1.056 175.661 174.600 0.008 0.000 1.267 62 S CA 1.228 59.442 58.200 0.023 0.000 1.065 62 S CB -0.593 62.613 63.200 0.009 0.000 0.807 62 S HN 1.108 nan 8.310 nan 0.000 0.499 63 G N 2.757 111.563 108.800 0.009 0.000 2.159 63 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 63 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 63 G C 0.047 174.949 174.900 0.003 0.000 0.977 63 G CA 0.138 45.242 45.100 0.006 0.000 0.652 63 G HN 1.030 nan 8.290 nan 0.000 0.531 64 V N 3.379 123.292 119.914 -0.001 0.000 2.406 64 V HA 0.435 4.555 4.120 -0.000 0.000 0.272 64 V C -0.868 175.262 176.094 0.059 0.000 1.043 64 V CA -1.415 60.876 62.300 -0.015 0.000 0.915 64 V CB 1.284 33.066 31.823 -0.069 0.000 0.988 64 V HN 0.288 nan 8.190 nan 0.000 0.466 65 P HA -0.004 nan 4.420 nan 0.000 0.266 65 P C 0.226 177.643 177.300 0.195 0.000 1.193 65 P CA 0.038 63.239 63.100 0.168 0.000 0.770 65 P CB 0.691 32.527 31.700 0.226 0.000 0.836 66 D N 2.662 123.123 120.400 0.102 0.000 2.378 66 D HA -0.132 4.508 4.640 -0.000 0.000 0.227 66 D C 1.318 177.639 176.300 0.034 0.000 1.012 66 D CA 0.398 54.438 54.000 0.067 0.000 0.905 66 D CB -0.282 40.534 40.800 0.027 0.000 0.895 66 D HN 0.542 nan 8.370 nan 0.000 0.532 67 R N -0.203 120.302 120.500 0.009 0.000 2.280 67 R HA 0.060 4.400 4.340 -0.000 0.000 0.207 67 R C 0.069 176.201 176.300 -0.279 0.000 1.043 67 R CA 0.077 56.088 56.100 -0.149 0.000 1.006 67 R CB -0.495 29.670 30.300 -0.224 0.000 0.885 67 R HN -0.030 nan 8.270 nan 0.000 0.467 68 F N 1.509 121.416 119.950 -0.072 0.000 2.411 68 F HA 0.333 4.860 4.527 -0.000 0.000 0.350 68 F C 0.019 175.747 175.800 -0.120 0.000 1.114 68 F CA -0.220 57.714 58.000 -0.109 0.000 1.135 68 F CB 1.987 40.941 39.000 -0.076 0.000 1.120 68 F HN -0.160 nan 8.300 nan 0.000 0.495 69 T N 2.134 116.674 114.554 -0.023 0.000 2.879 69 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 69 T C -0.075 174.562 174.700 -0.106 0.000 0.993 69 T CA -0.927 61.142 62.100 -0.052 0.000 0.975 69 T CB 1.580 70.408 68.868 -0.066 0.000 0.981 69 T HN 0.789 nan 8.240 nan 0.000 0.439 70 G N 1.771 110.539 108.800 -0.053 0.000 2.335 70 G HA2 0.610 4.570 3.960 -0.000 0.000 0.316 70 G HA3 0.610 4.570 3.960 -0.000 0.000 0.316 70 G C -0.278 174.671 174.900 0.082 0.000 1.129 70 G CA -0.526 44.568 45.100 -0.010 0.000 0.899 70 G HN 0.868 nan 8.290 nan 0.000 0.448 71 S N 0.707 116.495 115.700 0.147 0.000 2.685 71 S HA 0.967 5.437 4.470 -0.000 0.000 0.282 71 S C 0.062 174.831 174.600 0.282 0.000 1.159 71 S CA -0.091 58.206 58.200 0.163 0.000 0.833 71 S CB 1.776 65.019 63.200 0.071 0.000 1.151 71 S HN 2.482 nan 8.310 nan 0.000 0.485 72 G N -0.247 108.654 108.800 0.168 0.000 2.541 72 G HA2 0.400 4.360 3.960 -0.000 0.000 0.686 72 G HA3 0.400 4.360 3.960 -0.000 0.000 0.686 72 G C -0.512 174.366 174.900 -0.036 0.000 1.286 72 G CA -0.112 45.007 45.100 0.031 0.000 0.894 72 G HN 1.902 nan 8.290 nan 0.000 0.575 73 S N -1.569 113.845 115.700 -0.477 0.000 2.587 73 S HA 0.786 5.256 4.470 -0.000 0.000 0.269 73 S C 1.293 175.578 174.600 -0.526 0.000 1.154 73 S CA 1.254 59.269 58.200 -0.308 0.000 0.824 73 S CB 0.899 64.053 63.200 -0.077 0.000 1.118 73 S HN 2.992 nan 8.310 nan 0.000 0.462 74 G N 1.932 110.624 108.800 -0.180 0.000 4.862 74 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.344 74 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.344 74 G C 0.851 175.669 174.900 -0.135 0.000 1.365 74 G CA 1.901 46.921 45.100 -0.135 0.000 1.066 74 G HN 2.104 nan 8.290 nan 0.000 0.808 75 T N -2.891 111.482 114.554 -0.301 0.000 3.253 75 T HA 0.491 4.841 4.350 -0.000 0.000 0.299 75 T C -0.405 174.156 174.700 -0.231 0.000 0.927 75 T CA 0.928 62.951 62.100 -0.128 0.000 0.926 75 T CB 0.914 69.754 68.868 -0.046 0.000 1.183 75 T HN 0.394 nan 8.240 nan 0.000 0.557 76 D N 0.881 120.921 120.400 -0.600 0.000 2.542 76 D HA 0.625 5.265 4.640 -0.000 0.000 0.252 76 D C -1.338 174.616 176.300 -0.577 0.000 1.222 76 D CA -0.209 53.571 54.000 -0.367 0.000 0.895 76 D CB 1.037 41.721 40.800 -0.194 0.000 1.207 76 D HN 0.251 nan 8.370 nan 0.000 0.558 77 F N 0.423 120.451 119.950 0.130 0.000 2.561 77 F HA 0.690 5.217 4.527 -0.000 0.000 0.321 77 F C 0.487 176.467 175.800 0.301 0.000 1.065 77 F CA -0.744 57.387 58.000 0.217 0.000 0.934 77 F CB 2.359 41.518 39.000 0.266 0.000 1.215 77 F HN -0.071 nan 8.300 nan 0.000 0.471 78 T N 2.832 117.660 114.554 0.458 0.000 2.916 78 T HA 0.508 4.858 4.350 -0.000 0.000 0.298 78 T C -1.636 173.046 174.700 -0.030 0.000 1.031 78 T CA -0.472 61.772 62.100 0.240 0.000 0.993 78 T CB 1.756 70.678 68.868 0.090 0.000 1.045 78 T HN 0.448 nan 8.240 nan 0.000 0.454 79 L N 3.243 124.196 121.223 -0.451 0.000 2.295 79 L HA 0.784 5.124 4.340 -0.000 0.000 0.285 79 L C -0.574 176.010 176.870 -0.476 0.000 1.035 79 L CA 0.273 54.578 54.840 -0.893 0.000 0.806 79 L CB 1.489 42.430 42.059 -1.864 0.000 1.214 79 L HN 0.650 nan 8.230 nan 0.000 0.426 80 T N 6.042 120.382 114.554 -0.356 0.000 2.879 80 T HA 0.561 4.911 4.350 -0.000 0.000 0.290 80 T C -0.668 173.849 174.700 -0.304 0.000 0.993 80 T CA -0.110 61.826 62.100 -0.273 0.000 0.975 80 T CB 0.955 69.713 68.868 -0.182 0.000 0.981 80 T HN 0.324 nan 8.240 nan 0.000 0.439 81 I N 3.103 123.454 120.570 -0.365 0.000 2.307 81 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 81 I C 1.725 177.637 176.117 -0.342 0.000 1.021 81 I CA -0.290 60.707 61.300 -0.506 0.000 1.224 81 I CB 1.317 38.958 38.000 -0.599 0.000 1.376 81 I HN 0.784 nan 8.210 nan 0.000 0.470 82 S N 3.808 119.328 115.700 -0.300 0.000 2.359 82 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 82 S C 0.879 175.375 174.600 -0.174 0.000 1.039 82 S CA 1.209 59.291 58.200 -0.197 0.000 1.042 82 S CB -0.357 62.749 63.200 -0.157 0.000 0.915 82 S HN 0.705 nan 8.310 nan 0.000 0.439 83 S N 0.941 116.524 115.700 -0.194 0.000 2.312 83 S HA 0.545 5.015 4.470 -0.000 0.000 0.173 83 S C -0.563 173.943 174.600 -0.158 0.000 1.488 83 S CA -0.558 57.554 58.200 -0.146 0.000 1.239 83 S CB 0.533 63.670 63.200 -0.104 0.000 1.215 83 S HN 0.711 nan 8.310 nan 0.000 0.438 84 V N 2.963 122.777 119.914 -0.167 0.000 2.953 84 V HA 0.141 4.261 4.120 -0.000 0.000 0.304 84 V C -0.317 175.728 176.094 -0.081 0.000 1.138 84 V CA 1.117 63.332 62.300 -0.141 0.000 1.266 84 V CB 0.590 32.347 31.823 -0.110 0.000 0.923 84 V HN 0.924 nan 8.190 nan 0.000 0.505 85 Q N 4.096 123.869 119.800 -0.045 0.000 2.451 85 Q HA 0.634 4.974 4.340 -0.000 0.000 0.281 85 Q C 0.893 176.894 176.000 0.001 0.000 1.099 85 Q CA -0.383 55.408 55.803 -0.020 0.000 0.806 85 Q CB 1.978 30.713 28.738 -0.005 0.000 1.419 85 Q HN 0.846 nan 8.270 nan 0.000 0.427 86 A N 1.434 124.247 122.820 -0.012 0.000 1.903 86 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 86 A C 1.761 179.353 177.584 0.014 0.000 1.191 86 A CA 2.475 54.504 52.037 -0.014 0.000 0.638 86 A CB -0.839 18.140 19.000 -0.035 0.000 0.823 86 A HN 0.919 nan 8.150 nan 0.000 0.451 87 E N -0.357 119.858 120.200 0.026 0.000 2.396 87 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 87 E C 0.426 177.083 176.600 0.094 0.000 1.023 87 E CA 1.256 57.684 56.400 0.047 0.000 0.857 87 E CB -0.344 29.384 29.700 0.048 0.000 0.775 87 E HN 0.517 nan 8.360 nan 0.000 0.525 88 D N 0.652 121.128 120.400 0.126 0.000 2.349 88 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 88 D C 0.356 176.796 176.300 0.234 0.000 1.029 88 D CA -0.002 54.139 54.000 0.236 0.000 0.879 88 D CB -0.049 40.891 40.800 0.233 0.000 0.906 88 D HN 0.241 nan 8.370 nan 0.000 0.528 89 L N 0.906 122.206 121.223 0.129 0.000 2.584 89 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 89 L C -0.143 176.775 176.870 0.081 0.000 1.195 89 L CA 0.400 55.304 54.840 0.107 0.000 0.920 89 L CB -0.005 42.083 42.059 0.049 0.000 1.173 89 L HN 0.029 nan 8.230 nan 0.000 0.489 90 A N 3.565 126.436 122.820 0.086 0.000 2.415 90 A HA 0.567 4.887 4.320 -0.000 0.000 0.294 90 A C -1.608 175.919 177.584 -0.096 0.000 1.019 90 A CA -0.440 51.555 52.037 -0.070 0.000 0.603 90 A CB 0.355 19.203 19.000 -0.253 0.000 1.382 90 A HN 0.454 nan 8.150 nan 0.000 0.483 91 V N 0.871 120.662 119.914 -0.206 0.000 2.427 91 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 91 V C -1.272 174.574 176.094 -0.414 0.000 1.034 91 V CA -0.190 61.979 62.300 -0.218 0.000 0.893 91 V CB 1.021 32.686 31.823 -0.264 0.000 0.982 91 V HN 0.662 nan 8.190 nan 0.000 0.452 92 Y N 4.254 124.469 120.300 -0.141 0.000 2.331 92 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 92 Y C -0.402 175.491 175.900 -0.012 0.000 0.992 92 Y CA -0.624 57.510 58.100 0.057 0.000 1.121 92 Y CB 1.149 39.740 38.460 0.219 0.000 1.184 92 Y HN 0.516 nan 8.280 nan 0.000 0.469 93 Y N 1.871 122.440 120.300 0.449 0.000 2.409 93 Y HA 0.544 5.094 4.550 -0.000 0.000 0.339 93 Y C 0.082 176.159 175.900 0.295 0.000 1.033 93 Y CA -1.453 56.862 58.100 0.359 0.000 1.094 93 Y CB 1.397 40.042 38.460 0.308 0.000 1.210 93 Y HN 0.714 nan 8.280 nan 0.000 0.456 94 c N 2.339 121.021 118.600 0.137 0.000 2.382 94 c HA 0.838 5.408 4.570 -0.000 0.000 0.327 94 c C -0.667 173.375 174.090 -0.080 0.000 1.250 94 c CA -1.170 54.915 56.329 -0.405 0.000 1.707 94 c CB 0.812 42.661 42.510 -1.102 0.000 2.272 94 c HN 0.927 nan 8.230 nan 0.000 0.506 95 K N 2.639 122.954 120.400 -0.141 0.000 2.443 95 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 95 K C -0.825 175.673 176.600 -0.169 0.000 0.933 95 K CA -0.064 56.120 56.287 -0.172 0.000 0.792 95 K CB 1.817 34.176 32.500 -0.235 0.000 1.185 95 K HN 0.969 nan 8.250 nan 0.000 0.425 96 Q N 1.146 120.855 119.800 -0.150 0.000 2.222 96 Q HA 0.327 4.666 4.340 -0.000 0.000 0.252 96 Q C -0.269 175.675 176.000 -0.094 0.000 0.926 96 Q CA -0.334 55.407 55.803 -0.104 0.000 0.899 96 Q CB 1.798 30.488 28.738 -0.080 0.000 1.250 96 Q HN 0.504 nan 8.270 nan 0.000 0.441 97 S N 0.564 116.219 115.700 -0.075 0.000 2.819 97 S HA 0.110 4.580 4.470 -0.000 0.000 0.249 97 S C 0.434 174.827 174.600 -0.345 0.000 1.030 97 S CA -0.431 57.547 58.200 -0.370 0.000 1.052 97 S CB -0.393 62.804 63.200 -0.006 0.000 1.017 97 S HN 0.627 nan 8.310 nan 0.000 0.576 98 Y N 3.342 123.460 120.300 -0.303 0.000 2.092 98 Y HA 0.214 4.764 4.550 -0.000 0.000 0.282 98 Y C 0.841 176.470 175.900 -0.451 0.000 1.126 98 Y CA 1.713 59.555 58.100 -0.431 0.000 1.111 98 Y CB -0.206 38.089 38.460 -0.275 0.000 0.987 98 Y HN 0.475 nan 8.280 nan 0.000 0.489 99 N N 1.272 119.818 118.700 -0.257 0.000 2.707 99 N HA 0.282 5.022 4.740 -0.000 0.000 0.235 99 N C -0.752 174.587 175.510 -0.284 0.000 1.028 99 N CA 0.069 52.945 53.050 -0.289 0.000 0.906 99 N CB -0.085 38.343 38.487 -0.098 0.000 1.131 99 N HN 0.548 nan 8.380 nan 0.000 0.509 100 L N -0.353 120.593 121.223 -0.461 0.000 7.312 100 L HA -0.317 4.023 4.340 -0.000 0.000 0.053 100 L C -0.597 175.935 176.870 -0.563 0.000 1.661 100 L CA 0.920 55.521 54.840 -0.399 0.000 1.520 100 L CB -0.584 41.467 42.059 -0.013 0.000 2.860 100 L HN 0.520 nan 8.230 nan 0.000 1.142 101 W N -0.799 120.467 121.300 -0.056 0.000 3.138 101 W HA 0.593 5.253 4.660 -0.000 0.000 0.331 101 W C -0.759 175.670 176.519 -0.150 0.000 1.166 101 W CA -0.247 57.026 57.345 -0.121 0.000 1.212 101 W CB 2.089 31.456 29.460 -0.154 0.000 1.399 101 W HN 0.293 nan 8.180 nan 0.000 0.514 102 T N 2.393 116.926 114.554 -0.035 0.000 2.993 102 T HA 0.473 4.823 4.350 -0.000 0.000 0.312 102 T C -1.041 173.567 174.700 -0.154 0.000 1.115 102 T CA -0.450 61.623 62.100 -0.046 0.000 1.027 102 T CB 1.446 70.326 68.868 0.019 0.000 1.116 102 T HN 0.042 nan 8.240 nan 0.000 0.464 103 F N 1.019 121.008 119.950 0.066 0.000 2.432 103 F HA 0.687 5.214 4.527 -0.000 0.000 0.329 103 F C 1.286 177.138 175.800 0.087 0.000 1.076 103 F CA -0.463 57.575 58.000 0.063 0.000 1.018 103 F CB 1.185 40.176 39.000 -0.014 0.000 1.201 103 F HN 0.728 nan 8.300 nan 0.000 0.489 104 G N 0.091 109.091 108.800 0.334 0.000 2.563 104 G HA2 0.389 4.349 3.960 -0.000 0.000 0.283 104 G HA3 0.389 4.349 3.960 -0.000 0.000 0.283 104 G C 0.956 176.050 174.900 0.324 0.000 1.309 104 G CA -0.314 44.935 45.100 0.248 0.000 1.022 104 G HN 0.889 nan 8.290 nan 0.000 0.501 105 G N -1.548 107.395 108.800 0.240 0.000 2.650 105 G HA2 0.453 4.413 3.960 -0.000 0.000 0.214 105 G HA3 0.453 4.413 3.960 -0.000 0.000 0.214 105 G C 1.026 176.076 174.900 0.251 0.000 1.136 105 G CA 1.003 46.245 45.100 0.236 0.000 0.789 105 G HN 1.979 nan 8.290 nan 0.000 0.536 106 G N -1.648 107.264 108.800 0.188 0.000 2.733 106 G HA2 0.071 4.031 3.960 -0.000 0.000 0.686 106 G HA3 0.071 4.031 3.960 -0.000 0.000 0.686 106 G C -0.503 174.383 174.900 -0.022 0.000 1.373 106 G CA -0.312 44.721 45.100 -0.111 0.000 0.838 106 G HN 0.634 nan 8.290 nan 0.000 0.588 107 T N 1.694 116.252 114.554 0.007 0.000 2.815 107 T HA 0.478 4.828 4.350 -0.000 0.000 0.289 107 T C 0.346 175.100 174.700 0.090 0.000 1.000 107 T CA -0.540 61.611 62.100 0.085 0.000 0.958 107 T CB 1.414 70.373 68.868 0.152 0.000 0.944 107 T HN 0.711 nan 8.240 nan 0.000 0.442 108 K N 4.225 124.660 120.400 0.059 0.000 2.349 108 K HA 0.347 4.667 4.320 -0.000 0.000 0.288 108 K C -0.556 176.116 176.600 0.119 0.000 1.058 108 K CA -0.507 55.823 56.287 0.072 0.000 0.953 108 K CB 0.482 33.011 32.500 0.048 0.000 0.997 108 K HN 0.522 nan 8.250 nan 0.000 0.477 109 L N 5.304 126.635 121.223 0.180 0.000 2.255 109 L HA 0.259 4.599 4.340 -0.000 0.000 0.289 109 L C -0.479 176.471 176.870 0.133 0.000 1.046 109 L CA -0.272 54.670 54.840 0.170 0.000 0.816 109 L CB 0.821 43.045 42.059 0.276 0.000 1.197 109 L HN 0.794 nan 8.230 nan 0.000 0.427 110 E N 4.859 125.125 120.200 0.109 0.000 2.232 110 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 110 E C -0.980 175.678 176.600 0.097 0.000 1.001 110 E CA -0.847 55.624 56.400 0.117 0.000 0.870 110 E CB 2.667 32.453 29.700 0.143 0.000 1.175 110 E HN 0.503 nan 8.360 nan 0.000 0.407 111 I N 1.713 122.338 120.570 0.092 0.000 2.378 111 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 111 I C -0.019 176.132 176.117 0.057 0.000 0.992 111 I CA -0.650 60.675 61.300 0.041 0.000 1.154 111 I CB 1.241 39.230 38.000 -0.020 0.000 1.315 111 I HN 0.168 nan 8.210 nan 0.000 0.448 112 K N 6.043 126.465 120.400 0.037 0.000 2.218 112 K HA 0.467 4.787 4.320 -0.000 0.000 0.276 112 K C -0.235 176.259 176.600 -0.176 0.000 1.022 112 K CA -0.447 55.867 56.287 0.044 0.000 0.946 112 K CB 1.263 33.803 32.500 0.067 0.000 1.000 112 K HN 0.506 nan 8.250 nan 0.000 0.468 113 R N 1.125 121.341 120.500 -0.473 0.000 2.795 113 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 113 R C -1.551 174.490 176.300 -0.432 0.000 1.041 113 R CA -0.672 55.082 56.100 -0.576 0.000 0.927 113 R CB 1.556 31.331 30.300 -0.875 0.000 1.235 113 R HN 0.687 nan 8.270 nan 0.000 0.463 114 A N 1.587 124.264 122.820 -0.239 0.000 2.388 114 A HA 0.231 4.550 4.320 -0.000 0.000 0.257 114 A C -0.610 177.007 177.584 0.056 0.000 1.095 114 A CA -0.205 51.799 52.037 -0.055 0.000 0.791 114 A CB 0.106 19.088 19.000 -0.029 0.000 1.029 114 A HN 0.649 nan 8.150 nan 0.000 0.489 115 D N 0.609 121.121 120.400 0.187 0.000 2.506 115 D HA 0.414 5.054 4.640 -0.000 0.000 0.234 115 D C 0.165 176.614 176.300 0.248 0.000 1.143 115 D CA 1.724 55.903 54.000 0.298 0.000 0.871 115 D CB 0.749 41.661 40.800 0.186 0.000 1.190 115 D HN 0.795 nan 8.370 nan 0.000 0.459 116 A N 1.118 124.153 122.820 0.359 0.000 2.488 116 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 116 A C -0.644 177.177 177.584 0.396 0.000 1.044 116 A CA -0.595 51.618 52.037 0.293 0.000 0.693 116 A CB 1.472 20.606 19.000 0.223 0.000 1.272 116 A HN 0.547 nan 8.150 nan 0.000 0.402 117 A N 3.123 126.121 122.820 0.296 0.000 2.322 117 A HA 0.820 5.140 4.320 -0.000 0.000 0.269 117 A C -2.291 175.410 177.584 0.196 0.000 1.094 117 A CA -1.446 50.758 52.037 0.279 0.000 0.807 117 A CB -0.114 18.997 19.000 0.185 0.000 1.047 117 A HN 0.617 nan 8.150 nan 0.000 0.487 118 P HA 0.232 nan 4.420 nan 0.000 0.277 118 P C -0.621 176.723 177.300 0.074 0.000 1.240 118 P CA -0.048 63.114 63.100 0.104 0.000 0.798 118 P CB 0.886 32.488 31.700 -0.162 0.000 0.979 119 T N 1.842 116.458 114.554 0.103 0.000 2.910 119 T HA 0.249 4.599 4.350 -0.000 0.000 0.323 119 T C 0.281 175.032 174.700 0.086 0.000 1.091 119 T CA -0.306 61.843 62.100 0.081 0.000 0.960 119 T CB -0.184 68.735 68.868 0.085 0.000 1.024 119 T HN 0.090 nan 8.240 nan 0.000 0.509 120 V N 3.666 123.611 119.914 0.051 0.000 2.614 120 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 120 V C 0.415 176.559 176.094 0.084 0.000 1.049 120 V CA -0.299 62.031 62.300 0.050 0.000 1.038 120 V CB 1.190 33.002 31.823 -0.017 0.000 0.980 120 V HN 0.874 nan 8.190 nan 0.000 0.481 121 S N 4.388 120.180 115.700 0.152 0.000 2.575 121 S HA 0.665 5.135 4.470 -0.000 0.000 0.278 121 S C -0.750 173.927 174.600 0.129 0.000 1.139 121 S CA -0.423 57.869 58.200 0.153 0.000 0.954 121 S CB 1.892 65.340 63.200 0.413 0.000 1.054 121 S HN 0.611 nan 8.310 nan 0.000 0.483 122 I N 2.283 122.788 120.570 -0.108 0.000 2.460 122 I HA 0.720 4.890 4.170 -0.000 0.000 0.298 122 I C -1.883 174.000 176.117 -0.390 0.000 0.989 122 I CA -0.771 60.513 61.300 -0.028 0.000 1.173 122 I CB 0.672 38.736 38.000 0.107 0.000 1.338 122 I HN 0.539 nan 8.210 nan 0.000 0.456 123 F N 7.256 127.148 119.950 -0.097 0.000 2.539 123 F HA 0.550 5.077 4.527 -0.000 0.000 0.328 123 F C -2.345 173.260 175.800 -0.324 0.000 1.148 123 F CA -2.026 55.838 58.000 -0.226 0.000 0.940 123 F CB 1.330 40.198 39.000 -0.220 0.000 1.194 123 F HN 0.297 nan 8.300 nan 0.000 0.438 124 P HA 0.222 nan 4.420 nan 0.000 0.274 124 P C -2.473 174.659 177.300 -0.280 0.000 1.231 124 P CA -1.085 61.655 63.100 -0.600 0.000 0.790 124 P CB 0.226 31.394 31.700 -0.886 0.000 0.951 125 P HA -0.057 nan 4.420 nan 0.000 0.266 125 P C 0.008 177.201 177.300 -0.178 0.000 1.186 125 P CA 0.455 63.362 63.100 -0.322 0.000 0.767 125 P CB 0.242 31.588 31.700 -0.590 0.000 0.820 126 S N 1.254 116.873 115.700 -0.135 0.000 2.565 126 S HA 0.107 4.577 4.470 -0.000 0.000 0.276 126 S C 1.536 176.101 174.600 -0.059 0.000 1.326 126 S CA 0.164 58.317 58.200 -0.077 0.000 1.045 126 S CB 0.108 63.269 63.200 -0.065 0.000 0.918 126 S HN 0.475 nan 8.310 nan 0.000 0.505 127 S N 3.192 118.874 115.700 -0.030 0.000 2.370 127 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 127 S C 1.580 176.173 174.600 -0.012 0.000 1.033 127 S CA 1.292 59.487 58.200 -0.010 0.000 1.011 127 S CB -0.654 62.546 63.200 0.000 0.000 0.852 127 S HN 0.921 nan 8.310 nan 0.000 0.457 128 E N 1.328 121.517 120.200 -0.019 0.000 2.358 128 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 128 E C 2.069 178.653 176.600 -0.026 0.000 1.010 128 E CA 0.763 57.153 56.400 -0.017 0.000 0.856 128 E CB -0.370 29.321 29.700 -0.016 0.000 0.795 128 E HN 0.797 nan 8.360 nan 0.000 0.504 129 Q N 0.921 120.695 119.800 -0.043 0.000 2.187 129 Q HA -0.011 4.329 4.340 -0.000 0.000 0.199 129 Q C 2.279 178.249 176.000 -0.051 0.000 0.957 129 Q CA 0.364 56.134 55.803 -0.056 0.000 0.857 129 Q CB 0.092 28.778 28.738 -0.086 0.000 0.929 129 Q HN 0.305 nan 8.270 nan 0.000 0.453 130 L N 0.518 121.714 121.223 -0.045 0.000 1.988 130 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 130 L C 2.853 179.725 176.870 0.004 0.000 1.071 130 L CA 1.827 56.657 54.840 -0.016 0.000 0.744 130 L CB -0.839 41.228 42.059 0.013 0.000 0.893 130 L HN 0.424 nan 8.230 nan 0.000 0.433 131 T N -3.962 110.594 114.554 0.004 0.000 2.803 131 T HA -0.235 4.115 4.350 -0.000 0.000 0.269 131 T C 2.048 176.749 174.700 0.001 0.000 1.052 131 T CA 1.641 63.745 62.100 0.007 0.000 1.136 131 T CB -0.445 68.426 68.868 0.005 0.000 0.864 131 T HN 0.219 nan 8.240 nan 0.000 0.467 132 S N 0.548 116.243 115.700 -0.008 0.000 2.399 132 S HA 0.179 4.649 4.470 -0.000 0.000 0.231 132 S C 1.746 176.340 174.600 -0.009 0.000 1.022 132 S CA 1.621 59.814 58.200 -0.012 0.000 0.983 132 S CB -0.947 62.240 63.200 -0.022 0.000 0.803 132 S HN 1.308 nan 8.310 nan 0.000 0.480 133 G N -1.226 107.570 108.800 -0.007 0.000 2.198 133 G HA2 0.071 4.031 3.960 -0.000 0.000 0.156 133 G HA3 0.071 4.031 3.960 -0.000 0.000 0.156 133 G C 0.185 175.082 174.900 -0.006 0.000 1.012 133 G CA -0.130 44.970 45.100 -0.000 0.000 0.692 133 G HN 0.975 nan 8.290 nan 0.000 0.492 134 G N -1.087 107.698 108.800 -0.025 0.000 2.949 134 G HA2 0.986 4.946 3.960 -0.000 0.000 0.285 134 G HA3 0.986 4.946 3.960 -0.000 0.000 0.285 134 G C -0.878 173.965 174.900 -0.095 0.000 1.395 134 G CA 0.037 45.110 45.100 -0.045 0.000 0.901 134 G HN 1.732 nan 8.290 nan 0.000 0.519 135 A N -0.275 122.456 122.820 -0.150 0.000 2.485 135 A HA 0.720 5.040 4.320 -0.000 0.000 0.285 135 A C -0.676 176.717 177.584 -0.319 0.000 1.045 135 A CA -0.349 51.501 52.037 -0.311 0.000 0.792 135 A CB 1.267 19.979 19.000 -0.479 0.000 1.307 135 A HN 0.941 nan 8.150 nan 0.000 0.406 136 S N 0.841 116.353 115.700 -0.313 0.000 2.473 136 S HA 0.603 5.073 4.470 -0.000 0.000 0.307 136 S C -0.437 173.982 174.600 -0.301 0.000 1.094 136 S CA -0.490 57.541 58.200 -0.281 0.000 1.070 136 S CB 1.599 64.679 63.200 -0.200 0.000 1.019 136 S HN 0.739 nan 8.310 nan 0.000 0.480 137 V N 4.287 124.004 119.914 -0.327 0.000 2.311 137 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 137 V C -0.134 175.919 176.094 -0.068 0.000 1.022 137 V CA -0.617 61.562 62.300 -0.202 0.000 0.830 137 V CB 1.154 32.838 31.823 -0.232 0.000 1.012 137 V HN 0.679 nan 8.190 nan 0.000 0.452 138 V N 3.953 123.872 119.914 0.008 0.000 2.567 138 V HA 0.399 4.519 4.120 -0.000 0.000 0.289 138 V C 0.108 176.272 176.094 0.115 0.000 1.049 138 V CA -0.392 61.883 62.300 -0.042 0.000 0.969 138 V CB 1.642 33.220 31.823 -0.408 0.000 0.995 138 V HN 0.971 nan 8.190 nan 0.000 0.471 139 c N 6.403 125.046 118.600 0.071 0.000 2.383 139 c HA 0.668 5.238 4.570 -0.000 0.000 0.330 139 c C -0.830 173.251 174.090 -0.015 0.000 1.168 139 c CA -0.728 55.631 56.329 0.051 0.000 1.374 139 c CB -0.401 42.060 42.510 -0.082 0.000 2.014 139 c HN 0.654 nan 8.230 nan 0.000 0.439 140 F N 5.711 125.743 119.950 0.137 0.000 2.404 140 F HA 0.673 5.200 4.527 -0.000 0.000 0.339 140 F C 0.032 175.848 175.800 0.026 0.000 1.105 140 F CA -0.942 57.092 58.000 0.057 0.000 1.087 140 F CB 1.390 40.437 39.000 0.080 0.000 1.143 140 F HN 0.301 nan 8.300 nan 0.000 0.491 141 L N 4.402 125.749 121.223 0.206 0.000 2.366 141 L HA 0.384 4.724 4.340 -0.000 0.000 0.266 141 L C -0.731 176.286 176.870 0.246 0.000 1.010 141 L CA -0.410 54.482 54.840 0.086 0.000 0.879 141 L CB 0.572 42.529 42.059 -0.169 0.000 1.228 141 L HN 0.401 nan 8.230 nan 0.000 0.439 142 N N 2.200 121.025 118.700 0.209 0.000 2.430 142 N HA 0.447 5.187 4.740 -0.000 0.000 0.292 142 N C -0.630 175.006 175.510 0.211 0.000 1.051 142 N CA -0.676 52.479 53.050 0.175 0.000 0.917 142 N CB 0.731 39.252 38.487 0.057 0.000 1.164 142 N HN 0.375 nan 8.380 nan 0.000 0.484 143 N N 0.390 119.162 118.700 0.120 0.000 2.525 143 N HA -0.187 4.553 4.740 -0.000 0.000 0.283 143 N C -1.539 174.074 175.510 0.171 0.000 1.259 143 N CA 0.690 53.769 53.050 0.048 0.000 0.689 143 N CB -1.346 37.164 38.487 0.039 0.000 0.899 143 N HN 0.489 nan 8.380 nan 0.000 0.541 144 F N -1.158 118.855 119.950 0.104 0.000 2.664 144 F HA 0.884 5.411 4.527 -0.000 0.000 0.329 144 F C -0.638 175.360 175.800 0.331 0.000 1.090 144 F CA -1.466 56.605 58.000 0.118 0.000 0.978 144 F CB 1.454 40.371 39.000 -0.138 0.000 1.378 144 F HN 0.094 nan 8.300 nan 0.000 0.495 145 Y N 0.490 121.064 120.300 0.457 0.000 2.409 145 Y HA 0.476 5.026 4.550 -0.000 0.000 0.321 145 Y C -3.091 173.163 175.900 0.590 0.000 1.209 145 Y CA -1.962 56.407 58.100 0.448 0.000 1.086 145 Y CB 2.222 40.821 38.460 0.231 0.000 1.320 145 Y HN 0.411 nan 8.280 nan 0.000 0.440 146 P HA 0.055 nan 4.420 nan 0.000 0.000 146 P C 0.184 177.539 177.300 0.091 0.000 0.000 146 P CA -0.035 62.853 63.100 -0.353 0.000 0.000 146 P CB 0.690 32.272 31.700 -0.197 0.000 0.000 147 K N -0.036 120.239 120.400 -0.207 0.000 2.365 147 K HA -0.072 4.248 4.320 -0.000 0.000 0.199 147 K C -0.420 176.257 176.600 0.129 0.000 1.045 147 K CA 0.970 57.047 56.287 -0.351 0.000 0.962 147 K CB -0.222 31.689 32.500 -0.982 0.000 0.759 147 K HN 0.379 nan 8.250 nan 0.000 0.469 148 D N 1.142 121.633 120.400 0.152 0.000 2.316 148 D HA 0.202 4.842 4.640 -0.000 0.000 0.245 148 D C -0.563 175.917 176.300 0.299 0.000 1.171 148 D CA -0.086 54.025 54.000 0.186 0.000 0.856 148 D CB 1.201 42.046 40.800 0.074 0.000 1.090 148 D HN 0.139 nan 8.370 nan 0.000 0.476 149 I N 1.921 122.639 120.570 0.247 0.000 3.174 149 I HA 0.400 4.570 4.170 -0.000 0.000 0.313 149 I C -1.395 174.779 176.117 0.096 0.000 1.155 149 I CA -0.724 60.619 61.300 0.072 0.000 0.977 149 I CB 2.150 39.937 38.000 -0.355 0.000 1.248 149 I HN 0.010 nan 8.210 nan 0.000 0.453 150 N N 3.075 121.785 118.700 0.017 0.000 2.540 150 N HA 0.444 5.184 4.740 -0.000 0.000 0.275 150 N C -1.549 173.932 175.510 -0.049 0.000 1.053 150 N CA -0.222 52.842 53.050 0.023 0.000 0.876 150 N CB 1.986 40.488 38.487 0.026 0.000 1.284 150 N HN 0.366 nan 8.380 nan 0.000 0.518 151 V N 2.406 122.283 119.914 -0.062 0.000 2.567 151 V HA 0.537 4.657 4.120 -0.000 0.000 0.289 151 V C -0.490 175.530 176.094 -0.123 0.000 1.049 151 V CA -0.255 61.947 62.300 -0.162 0.000 0.969 151 V CB 1.137 32.832 31.823 -0.214 0.000 0.995 151 V HN 0.564 nan 8.190 nan 0.000 0.471 152 K N 5.786 126.063 120.400 -0.205 0.000 2.507 152 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 152 K C -1.858 174.643 176.600 -0.165 0.000 0.943 152 K CA -0.658 55.572 56.287 -0.096 0.000 0.794 152 K CB 1.388 33.861 32.500 -0.045 0.000 1.188 152 K HN 0.702 nan 8.250 nan 0.000 0.428 153 W N 3.172 124.476 121.300 0.006 0.000 2.438 153 W HA 0.442 5.102 4.660 -0.000 0.000 0.324 153 W C -0.242 176.274 176.519 -0.005 0.000 1.119 153 W CA -0.526 56.825 57.345 0.011 0.000 1.221 153 W CB 1.508 30.983 29.460 0.023 0.000 1.253 153 W HN 0.267 nan 8.180 nan 0.000 0.555 154 K N 3.724 124.280 120.400 0.261 0.000 2.541 154 K HA 0.384 4.704 4.320 -0.000 0.000 0.250 154 K C -1.213 175.412 176.600 0.041 0.000 0.950 154 K CA -0.817 55.531 56.287 0.102 0.000 0.805 154 K CB 1.742 34.260 32.500 0.030 0.000 1.166 154 K HN 0.193 nan 8.250 nan 0.000 0.430 155 I N 3.382 123.908 120.570 -0.073 0.000 2.330 155 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 155 I C -0.244 175.715 176.117 -0.264 0.000 1.025 155 I CA -0.245 60.883 61.300 -0.286 0.000 1.197 155 I CB 0.629 38.355 38.000 -0.457 0.000 1.358 155 I HN 0.736 nan 8.210 nan 0.000 0.467 156 D N 5.529 125.776 120.400 -0.254 0.000 2.723 156 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 156 D C 1.319 177.568 176.300 -0.086 0.000 1.138 156 D CA 1.473 55.384 54.000 -0.148 0.000 0.676 156 D CB -0.904 39.851 40.800 -0.075 0.000 1.069 156 D HN 1.107 nan 8.370 nan 0.000 0.430 157 G N -1.326 107.427 108.800 -0.079 0.000 2.205 157 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 157 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 157 G C 0.402 175.283 174.900 -0.032 0.000 0.980 157 G CA 0.542 45.615 45.100 -0.045 0.000 0.632 157 G HN 0.595 nan 8.290 nan 0.000 0.533 158 S N 0.665 116.339 115.700 -0.043 0.000 2.438 158 S HA 0.470 4.940 4.470 -0.000 0.000 0.293 158 S C 0.069 174.663 174.600 -0.011 0.000 1.141 158 S CA -0.422 57.762 58.200 -0.027 0.000 1.080 158 S CB 1.784 64.964 63.200 -0.034 0.000 0.978 158 S HN 0.479 nan 8.310 nan 0.000 0.479 159 E N 3.530 123.738 120.200 0.013 0.000 2.265 159 E HA 0.048 4.398 4.350 -0.000 0.000 0.272 159 E C -0.390 176.239 176.600 0.048 0.000 1.067 159 E CA -0.444 55.983 56.400 0.045 0.000 0.900 159 E CB 0.412 30.138 29.700 0.043 0.000 1.017 159 E HN 0.287 nan 8.360 nan 0.000 0.431 160 R N 2.993 123.538 120.500 0.076 0.000 2.297 160 R HA 0.297 4.637 4.340 -0.000 0.000 0.308 160 R C 0.039 176.387 176.300 0.081 0.000 1.029 160 R CA 0.095 56.226 56.100 0.051 0.000 0.929 160 R CB 1.567 31.878 30.300 0.018 0.000 1.046 160 R HN 0.689 nan 8.270 nan 0.000 0.461 161 A N 2.272 125.123 122.820 0.053 0.000 1.970 161 A HA 0.334 4.654 4.320 -0.000 0.000 0.204 161 A C 0.628 178.239 177.584 0.046 0.000 1.325 161 A CA 0.661 52.736 52.037 0.064 0.000 0.767 161 A CB 0.161 19.192 19.000 0.051 0.000 0.949 161 A HN 0.640 nan 8.150 nan 0.000 0.481 162 A N -0.903 121.930 122.820 0.022 0.000 2.331 162 A HA 0.518 4.838 4.320 -0.000 0.000 0.283 162 A C 1.045 178.617 177.584 -0.020 0.000 1.142 162 A CA 0.296 52.338 52.037 0.009 0.000 0.812 162 A CB -0.090 18.916 19.000 0.009 0.000 1.074 162 A HN 1.973 nan 8.150 nan 0.000 0.497 163 G N 0.355 109.139 108.800 -0.027 0.000 2.159 163 G HA2 0.107 4.067 3.960 -0.000 0.000 0.170 163 G HA3 0.107 4.067 3.960 -0.000 0.000 0.170 163 G C 0.067 174.906 174.900 -0.101 0.000 1.007 163 G CA 0.174 45.235 45.100 -0.066 0.000 0.672 163 G HN 2.172 nan 8.290 nan 0.000 0.507 164 V N -1.322 118.562 119.914 -0.050 0.000 2.667 164 V HA 0.924 5.044 4.120 -0.000 0.000 0.308 164 V C 0.059 176.174 176.094 0.036 0.000 1.048 164 V CA -1.377 60.907 62.300 -0.027 0.000 0.928 164 V CB 2.106 33.972 31.823 0.072 0.000 1.004 164 V HN 0.353 nan 8.190 nan 0.000 0.444 165 L N 3.992 125.242 121.223 0.046 0.000 2.446 165 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 165 L C -0.722 176.203 176.870 0.092 0.000 0.975 165 L CA -0.489 54.392 54.840 0.070 0.000 0.848 165 L CB 1.819 43.901 42.059 0.039 0.000 1.225 165 L HN 0.716 nan 8.230 nan 0.000 0.410 166 N N 1.530 120.311 118.700 0.135 0.000 2.489 166 N HA 0.539 5.279 4.740 -0.000 0.000 0.284 166 N C -0.705 174.898 175.510 0.154 0.000 1.158 166 N CA -0.375 52.724 53.050 0.081 0.000 0.965 166 N CB 2.257 40.787 38.487 0.072 0.000 1.195 166 N HN 0.434 nan 8.380 nan 0.000 0.506 167 S N 0.437 116.138 115.700 0.002 0.000 2.603 167 S HA 0.405 4.875 4.470 -0.000 0.000 0.274 167 S C -1.703 172.962 174.600 0.109 0.000 1.168 167 S CA -0.789 57.530 58.200 0.197 0.000 0.963 167 S CB 0.501 63.783 63.200 0.138 0.000 1.078 167 S HN 0.429 nan 8.310 nan 0.000 0.477 168 W N 3.383 124.743 121.300 0.100 0.000 2.512 168 W HA 0.391 5.051 4.660 -0.000 0.000 0.335 168 W C 0.848 177.425 176.519 0.096 0.000 1.088 168 W CA -0.767 56.647 57.345 0.115 0.000 1.236 168 W CB 1.929 31.437 29.460 0.080 0.000 1.307 168 W HN 0.781 nan 8.180 nan 0.000 0.567 169 T N -1.319 113.414 114.554 0.300 0.000 2.862 169 T HA 0.207 4.557 4.350 -0.000 0.000 0.276 169 T C -0.293 174.553 174.700 0.244 0.000 0.974 169 T CA -0.731 61.485 62.100 0.193 0.000 0.966 169 T CB 1.337 70.256 68.868 0.085 0.000 1.072 169 T HN 0.109 nan 8.240 nan 0.000 0.538 170 D N 1.184 121.674 120.400 0.150 0.000 2.304 170 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 170 D C 0.269 176.605 176.300 0.059 0.000 1.107 170 D CA -0.105 53.981 54.000 0.143 0.000 0.885 170 D CB 0.864 41.712 40.800 0.080 0.000 1.192 170 D HN 0.634 nan 8.370 nan 0.000 0.436 171 Q N 1.642 121.449 119.800 0.013 0.000 2.549 171 Q HA -0.168 4.172 4.340 -0.000 0.000 0.347 171 Q C -0.515 175.371 176.000 -0.191 0.000 1.081 171 Q CA 0.297 55.893 55.803 -0.344 0.000 1.093 171 Q CB 0.314 28.841 28.738 -0.350 0.000 1.067 171 Q HN 0.326 nan 8.270 nan 0.000 0.398 172 D N 1.630 121.898 120.400 -0.220 0.000 2.487 172 D HA -0.065 4.575 4.640 -0.000 0.000 0.243 172 D C 0.576 176.813 176.300 -0.104 0.000 1.154 172 D CA 0.640 54.560 54.000 -0.133 0.000 0.876 172 D CB 0.693 41.412 40.800 -0.133 0.000 1.161 172 D HN 0.543 nan 8.370 nan 0.000 0.478 173 S N 2.516 118.178 115.700 -0.064 0.000 2.786 173 S HA -0.009 4.461 4.470 -0.000 0.000 0.223 173 S C 1.184 175.760 174.600 -0.041 0.000 0.956 173 S CA 0.145 58.320 58.200 -0.042 0.000 0.961 173 S CB 0.125 63.313 63.200 -0.021 0.000 0.784 173 S HN 0.457 nan 8.310 nan 0.000 0.519 174 K N 1.420 121.786 120.400 -0.057 0.000 2.485 174 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 174 K C 0.585 177.147 176.600 -0.063 0.000 1.344 174 K CA 1.113 57.370 56.287 -0.050 0.000 0.948 174 K CB 0.334 32.807 32.500 -0.044 0.000 1.454 174 K HN 0.426 nan 8.250 nan 0.000 0.502 175 D N -1.326 119.024 120.400 -0.083 0.000 2.469 175 D HA 0.188 4.828 4.640 -0.000 0.000 0.213 175 D C -0.619 175.595 176.300 -0.144 0.000 1.135 175 D CA 0.049 53.990 54.000 -0.097 0.000 0.834 175 D CB 0.625 41.377 40.800 -0.080 0.000 1.009 175 D HN -0.008 nan 8.370 nan 0.000 0.507 176 S N -0.380 115.224 115.700 -0.160 0.000 3.614 176 S HA -0.172 4.298 4.470 -0.000 0.000 0.360 176 S C 0.398 174.818 174.600 -0.299 0.000 1.023 176 S CA 1.005 59.073 58.200 -0.220 0.000 1.114 176 S CB -2.513 60.564 63.200 -0.206 0.000 0.907 176 S HN 0.840 nan 8.310 nan 0.000 0.470 177 T N -1.912 112.464 114.554 -0.297 0.000 2.927 177 T HA 0.804 5.154 4.350 -0.000 0.000 0.286 177 T C -0.387 173.994 174.700 -0.531 0.000 1.040 177 T CA -0.798 61.125 62.100 -0.296 0.000 1.010 177 T CB 1.252 70.037 68.868 -0.138 0.000 1.177 177 T HN 0.165 nan 8.240 nan 0.000 0.546 178 Y N -0.601 119.490 120.300 -0.348 0.000 2.567 178 Y HA 0.696 5.246 4.550 -0.000 0.000 0.333 178 Y C 0.449 175.837 175.900 -0.853 0.000 1.106 178 Y CA -0.802 56.967 58.100 -0.552 0.000 1.157 178 Y CB 2.561 40.645 38.460 -0.627 0.000 1.277 178 Y HN 0.780 nan 8.280 nan 0.000 0.490 179 S N 2.149 117.697 115.700 -0.254 0.000 2.536 179 S HA 0.603 5.073 4.470 -0.000 0.000 0.271 179 S C -1.317 173.366 174.600 0.138 0.000 1.134 179 S CA -0.887 57.329 58.200 0.027 0.000 0.897 179 S CB 1.895 65.088 63.200 -0.012 0.000 1.094 179 S HN 0.647 nan 8.310 nan 0.000 0.473 180 M N 1.971 121.690 119.600 0.198 0.000 2.619 180 M HA 0.677 5.157 4.480 -0.000 0.000 0.297 180 M C -1.498 174.776 176.300 -0.044 0.000 1.229 180 M CA -0.424 54.767 55.300 -0.182 0.000 0.860 180 M CB 2.190 34.388 32.600 -0.670 0.000 1.741 180 M HN 0.637 nan 8.290 nan 0.000 0.462 181 S N 1.787 117.448 115.700 -0.065 0.000 2.605 181 S HA 0.555 5.025 4.470 -0.000 0.000 0.308 181 S C -1.367 173.238 174.600 0.007 0.000 1.113 181 S CA -0.441 57.846 58.200 0.145 0.000 1.049 181 S CB 1.538 64.915 63.200 0.295 0.000 1.001 181 S HN 0.709 nan 8.310 nan 0.000 0.480 182 S N 3.357 119.084 115.700 0.045 0.000 2.449 182 S HA 0.709 5.179 4.470 -0.000 0.000 0.310 182 S C -0.898 173.846 174.600 0.240 0.000 1.096 182 S CA -0.363 57.925 58.200 0.147 0.000 1.095 182 S CB 0.896 64.215 63.200 0.198 0.000 1.007 182 S HN 0.761 nan 8.310 nan 0.000 0.474 183 T N 5.560 120.198 114.554 0.140 0.000 2.864 183 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 183 T C -0.706 173.883 174.700 -0.185 0.000 1.011 183 T CA -0.463 61.629 62.100 -0.013 0.000 0.975 183 T CB 0.784 69.620 68.868 -0.053 0.000 0.962 183 T HN 0.596 nan 8.240 nan 0.000 0.448 184 L N 4.054 124.975 121.223 -0.503 0.000 2.264 184 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 184 L C -0.376 176.237 176.870 -0.429 0.000 1.044 184 L CA -0.262 54.159 54.840 -0.698 0.000 0.807 184 L CB 0.793 41.996 42.059 -1.426 0.000 1.192 184 L HN 0.653 nan 8.230 nan 0.000 0.425 185 T N 5.903 120.290 114.554 -0.279 0.000 2.797 185 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 185 T C -0.081 174.530 174.700 -0.148 0.000 0.991 185 T CA -0.411 61.571 62.100 -0.198 0.000 0.979 185 T CB 1.797 70.584 68.868 -0.134 0.000 0.943 185 T HN 0.411 nan 8.240 nan 0.000 0.444 186 L N 1.417 122.565 121.223 -0.125 0.000 2.251 186 L HA 0.709 5.049 4.340 -0.000 0.000 0.244 186 L C 0.541 177.397 176.870 -0.024 0.000 1.095 186 L CA -1.358 53.454 54.840 -0.047 0.000 0.910 186 L CB 2.111 44.176 42.059 0.011 0.000 1.516 186 L HN 0.698 nan 8.230 nan 0.000 0.429 187 T N -3.549 111.022 114.554 0.028 0.000 2.934 187 T HA 0.237 4.587 4.350 -0.000 0.000 0.283 187 T C 0.638 175.388 174.700 0.084 0.000 1.005 187 T CA -0.673 61.448 62.100 0.034 0.000 1.041 187 T CB 1.753 70.645 68.868 0.039 0.000 1.042 187 T HN 0.646 nan 8.240 nan 0.000 0.505 188 K N 0.484 120.930 120.400 0.076 0.000 2.152 188 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 188 K C 1.297 177.999 176.600 0.170 0.000 1.048 188 K CA 1.778 58.150 56.287 0.141 0.000 0.933 188 K CB -0.203 32.355 32.500 0.096 0.000 0.721 188 K HN 0.637 nan 8.250 nan 0.000 0.447 189 D N 0.902 121.366 120.400 0.108 0.000 2.077 189 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 189 D C 1.729 178.090 176.300 0.101 0.000 0.989 189 D CA 1.508 55.557 54.000 0.082 0.000 0.831 189 D CB -0.332 40.498 40.800 0.051 0.000 0.979 189 D HN 0.403 nan 8.370 nan 0.000 0.449 190 E N -0.075 120.203 120.200 0.130 0.000 2.118 190 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 190 E C 2.111 178.888 176.600 0.295 0.000 0.992 190 E CA 0.725 57.237 56.400 0.187 0.000 0.804 190 E CB -0.330 29.485 29.700 0.192 0.000 0.741 190 E HN 0.328 nan 8.360 nan 0.000 0.458 191 Y N 2.054 122.452 120.300 0.163 0.000 2.165 191 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 191 Y C 1.661 177.711 175.900 0.251 0.000 1.155 191 Y CA 1.701 59.930 58.100 0.215 0.000 1.164 191 Y CB 0.008 38.512 38.460 0.074 0.000 0.978 191 Y HN -0.032 nan 8.280 nan 0.000 0.513 192 E N -0.372 119.799 120.200 -0.047 0.000 2.371 192 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 192 E C 1.129 177.663 176.600 -0.110 0.000 1.012 192 E CA 0.126 56.436 56.400 -0.150 0.000 0.860 192 E CB 0.020 29.696 29.700 -0.040 0.000 0.811 192 E HN 0.394 nan 8.360 nan 0.000 0.502 193 R N 1.075 121.525 120.500 -0.083 0.000 3.081 193 R HA 0.158 4.498 4.340 -0.000 0.000 0.280 193 R C -0.304 175.701 176.300 -0.492 0.000 1.372 193 R CA 0.182 56.151 56.100 -0.219 0.000 1.242 193 R CB 0.023 30.204 30.300 -0.200 0.000 1.316 193 R HN 0.100 nan 8.270 nan 0.000 0.585 194 H N -1.781 117.219 119.070 -0.116 0.000 3.003 194 H HA 0.131 4.687 4.556 -0.000 0.000 0.327 194 H C -0.328 174.833 175.328 -0.279 0.000 1.353 194 H CA -0.747 55.183 56.048 -0.197 0.000 1.142 194 H CB 1.527 31.160 29.762 -0.216 0.000 1.864 194 H HN -0.008 nan 8.280 nan 0.000 0.529 195 N N -0.432 118.135 118.700 -0.221 0.000 2.430 195 N HA 0.038 4.778 4.740 -0.000 0.000 0.235 195 N C -0.621 174.660 175.510 -0.382 0.000 1.108 195 N CA 0.178 53.084 53.050 -0.241 0.000 0.834 195 N CB 0.981 39.386 38.487 -0.138 0.000 1.430 195 N HN 0.223 nan 8.380 nan 0.000 0.463 196 S N 0.669 116.079 115.700 -0.484 0.000 2.437 196 S HA 0.447 4.917 4.470 -0.000 0.000 0.305 196 S C -1.462 172.715 174.600 -0.705 0.000 1.109 196 S CA -0.357 57.562 58.200 -0.468 0.000 1.099 196 S CB 0.752 63.802 63.200 -0.251 0.000 1.004 196 S HN 0.169 nan 8.310 nan 0.000 0.475 197 Y N 1.328 121.393 120.300 -0.393 0.000 2.364 197 Y HA 0.558 5.108 4.550 -0.000 0.000 0.340 197 Y C 0.571 176.422 175.900 -0.081 0.000 0.975 197 Y CA -0.606 57.342 58.100 -0.253 0.000 1.089 197 Y CB 2.018 40.191 38.460 -0.478 0.000 1.192 197 Y HN 0.464 nan 8.280 nan 0.000 0.454 198 T N 2.322 117.011 114.554 0.224 0.000 2.993 198 T HA 0.450 4.800 4.350 -0.000 0.000 0.312 198 T C -1.221 173.457 174.700 -0.036 0.000 1.115 198 T CA -0.819 61.337 62.100 0.094 0.000 1.027 198 T CB 0.469 69.341 68.868 0.006 0.000 1.116 198 T HN 0.727 nan 8.240 nan 0.000 0.464 199 c N 1.544 119.960 118.600 -0.306 0.000 2.345 199 c HA 0.814 5.384 4.570 -0.000 0.000 0.323 199 c C -0.044 173.822 174.090 -0.374 0.000 1.276 199 c CA -1.002 54.905 56.329 -0.703 0.000 1.543 199 c CB 0.065 41.842 42.510 -1.222 0.000 2.211 199 c HN 0.984 nan 8.230 nan 0.000 0.493 200 E N 1.634 121.642 120.200 -0.320 0.000 2.129 200 E HA 0.606 4.956 4.350 -0.000 0.000 0.268 200 E C -0.324 176.163 176.600 -0.188 0.000 0.900 200 E CA -0.122 56.165 56.400 -0.188 0.000 0.755 200 E CB 1.334 30.963 29.700 -0.119 0.000 1.117 200 E HN 0.995 nan 8.360 nan 0.000 0.410 201 A N 3.504 126.228 122.820 -0.161 0.000 2.292 201 A HA 0.534 4.854 4.320 -0.000 0.000 0.319 201 A C -0.444 177.087 177.584 -0.087 0.000 1.206 201 A CA -0.468 51.475 52.037 -0.155 0.000 0.835 201 A CB 1.385 20.271 19.000 -0.190 0.000 1.164 201 A HN 0.537 nan 8.150 nan 0.000 0.505 202 T N 2.504 117.022 114.554 -0.060 0.000 2.833 202 T HA 0.499 4.849 4.350 -0.000 0.000 0.297 202 T C -1.075 173.663 174.700 0.063 0.000 1.015 202 T CA -0.015 62.084 62.100 -0.002 0.000 0.963 202 T CB 0.292 69.159 68.868 -0.002 0.000 0.955 202 T HN 0.749 nan 8.240 nan 0.000 0.449 203 H N 1.763 120.803 119.070 -0.051 0.000 2.690 203 H HA 0.382 4.938 4.556 -0.000 0.000 0.368 203 H C 1.136 176.468 175.328 0.006 0.000 1.150 203 H CA -1.313 54.719 56.048 -0.027 0.000 1.174 203 H CB 1.581 31.320 29.762 -0.037 0.000 1.684 203 H HN 0.484 nan 8.280 nan 0.000 0.538 204 K N 0.653 120.844 120.400 -0.349 0.000 2.362 204 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 204 K C 0.794 177.276 176.600 -0.196 0.000 1.045 204 K CA 1.803 57.942 56.287 -0.247 0.000 0.936 204 K CB -0.281 32.071 32.500 -0.247 0.000 0.747 204 K HN 0.581 nan 8.250 nan 0.000 0.467 205 T N -1.924 112.483 114.554 -0.245 0.000 3.228 205 T HA 0.017 4.367 4.350 -0.000 0.000 0.261 205 T C 0.421 175.130 174.700 0.015 0.000 1.171 205 T CA 0.191 62.267 62.100 -0.040 0.000 1.056 205 T CB -0.109 68.828 68.868 0.115 0.000 0.938 205 T HN 0.249 nan 8.240 nan 0.000 0.539 206 S N -0.433 115.268 115.700 0.002 0.000 2.678 206 S HA 0.355 4.825 4.470 -0.000 0.000 0.290 206 S C 0.590 175.194 174.600 0.006 0.000 1.047 206 S CA -0.087 58.121 58.200 0.013 0.000 0.851 206 S CB 0.812 64.030 63.200 0.030 0.000 1.058 206 S HN 0.365 nan 8.310 nan 0.000 0.451 207 T N 0.252 114.808 114.554 0.003 0.000 3.065 207 T HA 0.214 4.564 4.350 -0.000 0.000 0.252 207 T C 0.740 175.440 174.700 0.001 0.000 1.099 207 T CA 0.568 62.668 62.100 -0.000 0.000 1.063 207 T CB -0.370 68.497 68.868 -0.001 0.000 0.948 207 T HN 0.920 nan 8.240 nan 0.000 0.506 208 S N 2.185 117.886 115.700 0.003 0.000 2.423 208 S HA 0.533 5.003 4.470 -0.000 0.000 0.317 208 S C -2.964 171.635 174.600 -0.002 0.000 1.065 208 S CA -1.571 56.629 58.200 -0.000 0.000 1.111 208 S CB 0.633 63.834 63.200 0.001 0.000 0.968 208 S HN 0.032 nan 8.310 nan 0.000 0.474 209 P HA 0.123 nan 4.420 nan 0.000 0.262 209 P C -0.650 176.633 177.300 -0.028 0.000 1.182 209 P CA -0.129 62.958 63.100 -0.022 0.000 0.761 209 P CB 0.162 31.842 31.700 -0.032 0.000 0.795 210 I N 3.896 124.444 120.570 -0.036 0.000 2.496 210 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 210 I C 0.479 176.559 176.117 -0.062 0.000 1.080 210 I CA 0.063 61.340 61.300 -0.038 0.000 1.404 210 I CB 0.475 38.453 38.000 -0.038 0.000 1.403 210 I HN 0.102 nan 8.210 nan 0.000 0.539 211 V N 3.418 123.302 119.914 -0.049 0.000 2.962 211 V HA 0.786 4.906 4.120 -0.000 0.000 0.313 211 V C -0.686 175.385 176.094 -0.039 0.000 1.099 211 V CA -0.862 61.402 62.300 -0.060 0.000 0.971 211 V CB 2.290 34.083 31.823 -0.049 0.000 1.028 211 V HN 0.559 nan 8.190 nan 0.000 0.430 212 K N 1.969 122.345 120.400 -0.040 0.000 2.535 212 K HA 0.763 5.083 4.320 -0.000 0.000 0.250 212 K C -1.032 175.598 176.600 0.049 0.000 0.948 212 K CA -0.319 55.969 56.287 0.002 0.000 0.796 212 K CB 2.224 34.721 32.500 -0.005 0.000 1.216 212 K HN 0.923 nan 8.250 nan 0.000 0.432 213 S N 1.303 117.056 115.700 0.088 0.000 2.740 213 S HA 0.863 5.333 4.470 -0.000 0.000 0.300 213 S C -1.188 173.565 174.600 0.256 0.000 1.147 213 S CA -0.793 57.483 58.200 0.126 0.000 0.871 213 S CB 1.330 64.547 63.200 0.029 0.000 1.173 213 S HN 0.553 nan 8.310 nan 0.000 0.510 214 F N -0.909 119.106 119.950 0.108 0.000 2.769 214 F HA 0.572 5.099 4.527 -0.000 0.000 0.313 214 F C -2.009 173.882 175.800 0.151 0.000 1.146 214 F CA -0.869 57.194 58.000 0.106 0.000 0.934 214 F CB 0.808 39.869 39.000 0.101 0.000 1.283 214 F HN 0.490 nan 8.300 nan 0.000 0.443 215 N N 2.150 121.004 118.700 0.258 0.000 2.284 215 N HA 0.364 5.104 4.740 -0.000 0.000 0.300 215 N C 0.045 175.740 175.510 0.308 0.000 1.047 215 N CA -0.916 52.206 53.050 0.120 0.000 0.821 215 N CB 2.818 41.332 38.487 0.044 0.000 1.337 215 N HN 0.693 nan 8.380 nan 0.000 0.482 216 R N 0.758 121.408 120.500 0.250 0.000 2.117 216 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 216 R C 0.449 176.844 176.300 0.159 0.000 1.143 216 R CA 1.131 57.383 56.100 0.252 0.000 0.968 216 R CB -0.448 29.893 30.300 0.068 0.000 0.863 216 R HN 0.591 nan 8.270 nan 0.000 0.444 217 N N 1.329 120.088 118.700 0.098 0.000 3.245 217 N HA 0.007 4.747 4.740 -0.000 0.000 0.296 217 N C -0.233 175.322 175.510 0.076 0.000 1.254 217 N CA 0.233 53.323 53.050 0.067 0.000 1.190 217 N CB 0.948 39.454 38.487 0.031 0.000 1.460 217 N HN 0.216 nan 8.380 nan 0.000 0.538 218 E N -0.652 119.606 120.200 0.098 0.000 2.629 218 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 218 E C 0.102 176.744 176.600 0.070 0.000 0.977 218 E CA 0.075 56.527 56.400 0.086 0.000 1.663 218 E CB 0.043 29.812 29.700 0.115 0.000 2.258 218 E HN 0.407 nan 8.360 nan 0.000 1.079 219 C N 0.000 119.349 119.300 0.082 0.000 2.653 219 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 219 C CA 0.000 59.050 59.018 0.053 0.000 1.963 219 C CB 0.000 27.774 27.740 0.057 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568