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_C 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 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 M N 1.931 121.547 119.600 0.026 0.000 2.264 2 M HA 0.646 5.126 4.480 -0.000 0.000 0.352 2 M C -1.609 174.711 176.300 0.034 0.000 1.173 2 M CA -0.437 54.879 55.300 0.027 0.000 1.075 2 M CB 1.654 34.268 32.600 0.024 0.000 1.621 2 M HN 0.086 nan 8.290 nan 0.000 0.457 3 V N 6.500 126.435 119.914 0.035 0.000 2.612 3 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 3 V C -0.946 175.179 176.094 0.052 0.000 1.059 3 V CA -0.806 61.521 62.300 0.045 0.000 0.886 3 V CB 1.992 33.840 31.823 0.043 0.000 1.007 3 V HN 0.803 nan 8.190 nan 0.000 0.426 4 M N 3.412 123.050 119.600 0.063 0.000 2.180 4 M HA 0.523 5.003 4.480 -0.000 0.000 0.350 4 M C -0.134 176.218 176.300 0.086 0.000 1.125 4 M CA -0.121 55.221 55.300 0.069 0.000 1.031 4 M CB 1.209 33.847 32.600 0.063 0.000 1.623 4 M HN 0.510 nan 8.290 nan 0.000 0.451 5 S N 3.447 119.200 115.700 0.088 0.000 2.640 5 S HA 0.494 4.964 4.470 -0.000 0.000 0.320 5 S C -0.318 174.351 174.600 0.113 0.000 1.097 5 S CA -0.718 57.539 58.200 0.095 0.000 1.092 5 S CB 1.511 64.759 63.200 0.079 0.000 0.988 5 S HN 0.559 nan 8.310 nan 0.000 0.470 6 Q N 1.428 121.304 119.800 0.127 0.000 2.226 6 Q HA 0.750 5.090 4.340 -0.000 0.000 0.256 6 Q C -0.591 175.489 176.000 0.133 0.000 0.962 6 Q CA -0.589 55.307 55.803 0.155 0.000 0.887 6 Q CB 1.895 30.740 28.738 0.179 0.000 1.282 6 Q HN 0.565 nan 8.270 nan 0.000 0.449 7 S N 1.054 116.840 115.700 0.143 0.000 2.542 7 S HA 0.498 4.968 4.470 -0.000 0.000 0.276 7 S C -2.738 171.923 174.600 0.101 0.000 1.148 7 S CA -1.117 57.147 58.200 0.106 0.000 0.886 7 S CB 1.425 64.678 63.200 0.087 0.000 1.109 7 S HN 0.394 nan 8.310 nan 0.000 0.458 8 P HA 0.268 nan 4.420 nan 0.000 0.289 8 P C 0.750 178.094 177.300 0.072 0.000 1.299 8 P CA -0.311 62.827 63.100 0.064 0.000 0.766 8 P CB 0.482 32.211 31.700 0.048 0.000 1.226 9 S N -1.375 114.361 115.700 0.061 0.000 2.414 9 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 9 S C 0.822 175.456 174.600 0.056 0.000 1.022 9 S CA 0.694 58.930 58.200 0.060 0.000 0.958 9 S CB -0.794 62.437 63.200 0.051 0.000 0.797 9 S HN 0.743 nan 8.310 nan 0.000 0.493 10 S N 0.495 116.227 115.700 0.053 0.000 2.552 10 S HA 0.698 5.168 4.470 -0.000 0.000 0.272 10 S C -1.710 172.921 174.600 0.051 0.000 1.150 10 S CA -1.129 57.104 58.200 0.056 0.000 0.849 10 S CB 1.509 64.740 63.200 0.051 0.000 1.113 10 S HN 0.770 nan 8.310 nan 0.000 0.458 11 L N -1.148 120.107 121.223 0.054 0.000 2.505 11 L HA 1.022 5.362 4.340 -0.000 0.000 0.259 11 L C -0.450 176.451 176.870 0.051 0.000 0.952 11 L CA -1.394 53.472 54.840 0.043 0.000 0.840 11 L CB 0.883 42.957 42.059 0.025 0.000 1.358 11 L HN 1.148 nan 8.230 nan 0.000 0.409 12 A N 1.611 124.463 122.820 0.052 0.000 2.317 12 A HA 0.946 5.266 4.320 -0.000 0.000 0.327 12 A C -0.666 176.942 177.584 0.041 0.000 1.178 12 A CA -0.651 51.426 52.037 0.066 0.000 0.817 12 A CB 1.644 20.702 19.000 0.095 0.000 1.189 12 A HN 1.431 nan 8.150 nan 0.000 0.489 13 V N 1.987 121.919 119.914 0.031 0.000 3.012 13 V HA 0.632 4.752 4.120 -0.000 0.000 0.307 13 V C -0.181 175.910 176.094 -0.006 0.000 1.166 13 V CA -0.378 61.924 62.300 0.004 0.000 0.974 13 V CB 2.553 34.364 31.823 -0.020 0.000 1.040 13 V HN 1.018 nan 8.190 nan 0.000 0.428 14 S N 3.190 118.879 115.700 -0.019 0.000 2.632 14 S HA 0.767 5.237 4.470 -0.000 0.000 0.271 14 S C 0.243 174.815 174.600 -0.045 0.000 1.260 14 S CA 0.091 58.269 58.200 -0.036 0.000 1.010 14 S CB 1.531 64.710 63.200 -0.035 0.000 0.965 14 S HN 1.462 nan 8.310 nan 0.000 0.534 15 A N 0.705 123.493 122.820 -0.053 0.000 2.540 15 A HA 0.496 4.816 4.320 -0.000 0.000 0.239 15 A C 1.490 179.043 177.584 -0.052 0.000 1.061 15 A CA 0.469 52.474 52.037 -0.054 0.000 0.758 15 A CB -1.077 17.891 19.000 -0.054 0.000 0.991 15 A HN 1.640 nan 8.150 nan 0.000 0.502 16 G N 1.611 110.376 108.800 -0.059 0.000 2.399 16 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 16 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 16 G C 0.297 175.158 174.900 -0.065 0.000 1.096 16 G CA 0.372 45.437 45.100 -0.058 0.000 0.650 16 G HN 0.871 nan 8.290 nan 0.000 0.512 17 E N 0.804 120.968 120.200 -0.061 0.000 2.435 17 E HA 0.471 4.821 4.350 -0.000 0.000 0.256 17 E C 0.261 176.810 176.600 -0.085 0.000 1.245 17 E CA 0.231 56.594 56.400 -0.062 0.000 0.989 17 E CB 0.498 30.168 29.700 -0.050 0.000 0.983 17 E HN 0.390 nan 8.360 nan 0.000 0.480 18 K N 0.434 120.784 120.400 -0.084 0.000 2.259 18 K HA 0.462 4.782 4.320 -0.000 0.000 0.249 18 K C -1.257 175.279 176.600 -0.106 0.000 0.942 18 K CA -0.693 55.529 56.287 -0.108 0.000 0.816 18 K CB 1.396 33.838 32.500 -0.096 0.000 1.155 18 K HN 0.351 nan 8.250 nan 0.000 0.428 19 V N -1.528 118.302 119.914 -0.140 0.000 3.078 19 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 19 V C -0.949 175.051 176.094 -0.157 0.000 1.138 19 V CA -0.722 61.498 62.300 -0.133 0.000 1.007 19 V CB 1.970 33.707 31.823 -0.144 0.000 1.045 19 V HN 0.683 nan 8.190 nan 0.000 0.432 20 S N 3.108 118.732 115.700 -0.126 0.000 2.546 20 S HA 0.830 5.300 4.470 -0.000 0.000 0.272 20 S C -0.700 173.849 174.600 -0.085 0.000 1.140 20 S CA -0.798 57.327 58.200 -0.126 0.000 0.920 20 S CB 1.602 64.753 63.200 -0.082 0.000 1.083 20 S HN 1.125 nan 8.310 nan 0.000 0.476 21 M N 0.688 120.235 119.600 -0.089 0.000 2.619 21 M HA 0.783 5.263 4.480 -0.000 0.000 0.297 21 M C -0.657 175.723 176.300 0.133 0.000 1.229 21 M CA -0.758 54.554 55.300 0.019 0.000 0.860 21 M CB 1.988 34.605 32.600 0.029 0.000 1.741 21 M HN 0.480 nan 8.290 nan 0.000 0.462 22 S N 0.478 116.302 115.700 0.206 0.000 2.537 22 S HA 0.739 5.209 4.470 -0.000 0.000 0.301 22 S C -1.369 173.435 174.600 0.340 0.000 1.092 22 S CA -0.515 57.845 58.200 0.266 0.000 1.048 22 S CB 1.740 65.035 63.200 0.159 0.000 1.053 22 S HN 0.915 nan 8.310 nan 0.000 0.501 23 c N 4.775 123.598 118.600 0.372 0.000 2.446 23 c HA 0.739 5.309 4.570 -0.000 0.000 0.329 23 c C -1.285 172.969 174.090 0.273 0.000 1.166 23 c CA -0.511 55.976 56.329 0.264 0.000 1.341 23 c CB -0.050 42.526 42.510 0.109 0.000 1.970 23 c HN 1.000 nan 8.230 nan 0.000 0.452 24 K N 4.043 124.554 120.400 0.185 0.000 2.443 24 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 24 K C -0.550 176.126 176.600 0.127 0.000 0.933 24 K CA -0.182 56.198 56.287 0.156 0.000 0.792 24 K CB 2.267 34.822 32.500 0.093 0.000 1.185 24 K HN 0.792 nan 8.250 nan 0.000 0.425 25 S N -0.285 115.496 115.700 0.136 0.000 2.593 25 S HA 0.186 4.656 4.470 -0.000 0.000 0.297 25 S C 0.806 175.435 174.600 0.049 0.000 1.112 25 S CA -0.793 57.460 58.200 0.089 0.000 1.043 25 S CB 1.599 64.860 63.200 0.101 0.000 1.054 25 S HN 0.602 nan 8.310 nan 0.000 0.516 26 S N 0.117 115.837 115.700 0.032 0.000 2.650 26 S HA 0.171 4.641 4.470 -0.000 0.000 0.219 26 S C 0.176 174.776 174.600 0.000 0.000 0.960 26 S CA -0.236 57.975 58.200 0.017 0.000 0.925 26 S CB -0.473 62.739 63.200 0.020 0.000 0.775 26 S HN 0.673 nan 8.310 nan 0.000 0.525 27 Q N 0.712 120.505 119.800 -0.010 0.000 2.377 27 Q HA 0.321 4.661 4.340 -0.000 0.000 0.279 27 Q C -1.041 174.904 176.000 -0.092 0.000 1.049 27 Q CA -0.271 55.502 55.803 -0.050 0.000 0.825 27 Q CB 1.865 30.575 28.738 -0.046 0.000 1.401 27 Q HN 0.275 nan 8.270 nan 0.000 0.404 28 T N 1.026 115.490 114.554 -0.151 0.000 2.901 28 T HA 0.341 4.691 4.350 -0.000 0.000 0.301 28 T C 0.737 175.200 174.700 -0.394 0.000 1.012 28 T CA -0.001 61.990 62.100 -0.182 0.000 1.135 28 T CB 0.063 68.833 68.868 -0.163 0.000 0.936 28 T HN 0.461 nan 8.240 nan 0.000 0.539 29 L N 4.471 125.574 121.223 -0.199 0.000 2.818 29 L HA 0.387 4.726 4.340 -0.000 0.000 0.243 29 L C 0.072 176.915 176.870 -0.044 0.000 1.185 29 L CA -0.376 54.321 54.840 -0.237 0.000 0.988 29 L CB 0.135 42.228 42.059 0.058 0.000 1.292 29 L HN 0.433 nan 8.230 nan 0.000 0.519 30 L N 0.443 121.618 121.223 -0.079 0.000 2.325 30 L HA 0.381 4.721 4.340 -0.000 0.000 0.279 30 L C -0.046 176.860 176.870 0.060 0.000 1.054 30 L CA 0.033 54.910 54.840 0.061 0.000 0.804 30 L CB 1.195 43.280 42.059 0.043 0.000 1.200 30 L HN -0.040 nan 8.230 nan 0.000 0.436 31 N N 2.382 121.186 118.700 0.174 0.000 2.546 31 N HA 0.122 4.862 4.740 -0.000 0.000 0.238 31 N C 0.439 176.004 175.510 0.091 0.000 0.984 31 N CA 0.066 53.218 53.050 0.170 0.000 0.935 31 N CB 1.126 39.774 38.487 0.269 0.000 1.122 31 N HN 0.812 nan 8.380 nan 0.000 0.510 32 S N 3.766 119.499 115.700 0.055 0.000 2.390 32 S HA -0.254 4.216 4.470 -0.000 0.000 0.234 32 S C 1.739 176.355 174.600 0.026 0.000 1.063 32 S CA 1.380 59.598 58.200 0.030 0.000 1.108 32 S CB -0.099 63.112 63.200 0.019 0.000 0.975 32 S HN 0.666 nan 8.310 nan 0.000 0.442 33 R N 0.677 121.195 120.500 0.029 0.000 2.082 33 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 33 R C 2.810 179.118 176.300 0.013 0.000 1.136 33 R CA 1.903 58.014 56.100 0.019 0.000 0.935 33 R CB -1.126 29.184 30.300 0.018 0.000 0.842 33 R HN 0.682 nan 8.270 nan 0.000 0.430 34 T N -2.189 112.378 114.554 0.022 0.000 3.067 34 T HA 0.119 4.469 4.350 -0.000 0.000 0.257 34 T C 0.812 175.501 174.700 -0.019 0.000 1.105 34 T CA -0.094 62.003 62.100 -0.005 0.000 1.104 34 T CB 0.249 69.110 68.868 -0.012 0.000 0.925 34 T HN 0.154 nan 8.240 nan 0.000 0.498 35 R N 0.115 120.621 120.500 0.011 0.000 3.963 35 R HA -0.107 4.233 4.340 -0.000 0.000 0.394 35 R C 0.040 176.340 176.300 -0.001 0.000 1.131 35 R CA 0.975 57.080 56.100 0.008 0.000 1.059 35 R CB -2.063 28.233 30.300 -0.007 0.000 1.614 35 R HN 0.674 nan 8.270 nan 0.000 0.546 36 K N 1.646 122.037 120.400 -0.016 0.000 2.205 36 K HA 0.199 4.519 4.320 -0.000 0.000 0.279 36 K C -0.283 176.350 176.600 0.054 0.000 1.027 36 K CA -0.314 55.912 56.287 -0.102 0.000 0.932 36 K CB 0.655 32.941 32.500 -0.357 0.000 1.032 36 K HN -0.045 nan 8.250 nan 0.000 0.466 37 N N 4.163 122.893 118.700 0.050 0.000 2.501 37 N HA 0.097 4.836 4.740 -0.000 0.000 0.245 37 N C -1.197 174.384 175.510 0.117 0.000 0.974 37 N CA -0.313 52.854 53.050 0.195 0.000 0.941 37 N CB 0.676 39.345 38.487 0.304 0.000 1.122 37 N HN 0.486 nan 8.380 nan 0.000 0.507 38 Y N 2.516 122.861 120.300 0.075 0.000 2.758 38 Y HA 0.167 4.717 4.550 -0.000 0.000 0.351 38 Y C 0.284 176.163 175.900 -0.036 0.000 1.214 38 Y CA -0.160 57.986 58.100 0.077 0.000 1.983 38 Y CB -0.325 38.200 38.460 0.109 0.000 2.062 38 Y HN 0.392 nan 8.280 nan 0.000 0.416 39 L N 0.913 122.117 121.223 -0.030 0.000 2.455 39 L HA 0.947 5.287 4.340 -0.000 0.000 0.264 39 L C -1.101 175.650 176.870 -0.199 0.000 0.968 39 L CA -0.548 54.136 54.840 -0.260 0.000 0.827 39 L CB 1.651 43.242 42.059 -0.778 0.000 1.317 39 L HN 0.182 nan 8.230 nan 0.000 0.407 40 A N 3.000 125.681 122.820 -0.231 0.000 2.435 40 A HA 0.869 5.189 4.320 -0.000 0.000 0.296 40 A C -2.220 175.134 177.584 -0.384 0.000 1.147 40 A CA -0.523 51.391 52.037 -0.206 0.000 0.775 40 A CB 1.057 19.954 19.000 -0.172 0.000 1.340 40 A HN 0.728 nan 8.150 nan 0.000 0.427 41 W N -0.390 120.785 121.300 -0.208 0.000 2.656 41 W HA 0.661 5.321 4.660 -0.000 0.000 0.327 41 W C -1.383 175.001 176.519 -0.224 0.000 1.041 41 W CA 0.121 57.422 57.345 -0.072 0.000 1.229 41 W CB 1.587 31.065 29.460 0.030 0.000 1.397 41 W HN 0.581 nan 8.180 nan 0.000 0.479 42 Y N 1.573 122.145 120.300 0.455 0.000 2.446 42 Y HA 0.370 4.920 4.550 -0.000 0.000 0.345 42 Y C 0.033 176.094 175.900 0.268 0.000 0.984 42 Y CA -1.264 57.028 58.100 0.320 0.000 1.058 42 Y CB 2.142 40.792 38.460 0.316 0.000 1.220 42 Y HN 0.290 nan 8.280 nan 0.000 0.455 43 Q N 2.912 122.854 119.800 0.237 0.000 2.312 43 Q HA 0.381 4.721 4.340 -0.000 0.000 0.263 43 Q C -1.457 174.515 176.000 -0.046 0.000 0.995 43 Q CA -0.843 54.895 55.803 -0.108 0.000 0.853 43 Q CB 1.718 30.343 28.738 -0.188 0.000 1.300 43 Q HN 0.804 nan 8.270 nan 0.000 0.448 44 Q N 3.996 123.724 119.800 -0.119 0.000 2.490 44 Q HA 0.296 4.636 4.340 -0.000 0.000 0.255 44 Q C -1.368 174.591 176.000 -0.068 0.000 0.997 44 Q CA -0.430 55.359 55.803 -0.023 0.000 0.709 44 Q CB 1.165 29.967 28.738 0.107 0.000 1.255 44 Q HN 0.517 nan 8.270 nan 0.000 0.486 45 K N 3.898 124.261 120.400 -0.062 0.000 2.295 45 K HA 0.267 4.587 4.320 -0.000 0.000 0.270 45 K C -2.225 174.366 176.600 -0.015 0.000 1.011 45 K CA -1.549 54.714 56.287 -0.041 0.000 0.953 45 K CB 0.411 32.896 32.500 -0.026 0.000 0.956 45 K HN 0.466 nan 8.250 nan 0.000 0.477 46 P HA -0.167 nan 4.420 nan 0.000 0.261 46 P C 0.465 177.768 177.300 0.003 0.000 1.165 46 P CA 0.906 64.012 63.100 0.010 0.000 0.759 46 P CB 0.217 31.929 31.700 0.020 0.000 0.772 47 G N 1.734 110.537 108.800 0.004 0.000 2.203 47 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 47 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 47 G C 0.042 174.935 174.900 -0.011 0.000 1.012 47 G CA 0.209 45.308 45.100 -0.003 0.000 0.749 47 G HN 0.661 nan 8.290 nan 0.000 0.512 48 Q N -1.005 118.786 119.800 -0.014 0.000 2.633 48 Q HA 0.675 5.015 4.340 -0.000 0.000 0.292 48 Q C -0.166 175.816 176.000 -0.031 0.000 1.089 48 Q CA -0.707 55.084 55.803 -0.021 0.000 0.811 48 Q CB 1.552 30.279 28.738 -0.018 0.000 1.472 48 Q HN 0.198 nan 8.270 nan 0.000 0.464 49 S N 1.204 116.883 115.700 -0.035 0.000 2.632 49 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 49 S C -2.352 172.224 174.600 -0.040 0.000 1.260 49 S CA -0.970 57.199 58.200 -0.051 0.000 1.010 49 S CB 0.667 63.837 63.200 -0.051 0.000 0.965 49 S HN 0.283 nan 8.310 nan 0.000 0.534 50 P HA 0.246 nan 4.420 nan 0.000 0.275 50 P C -0.854 176.477 177.300 0.052 0.000 1.227 50 P CA -0.266 62.822 63.100 -0.020 0.000 0.781 50 P CB 0.439 32.050 31.700 -0.148 0.000 0.906 51 K N 2.878 123.358 120.400 0.132 0.000 2.270 51 K HA 0.409 4.728 4.320 -0.000 0.000 0.255 51 K C -0.981 175.789 176.600 0.283 0.000 0.936 51 K CA -0.993 55.381 56.287 0.146 0.000 0.809 51 K CB 0.942 33.468 32.500 0.043 0.000 1.131 51 K HN 0.255 nan 8.250 nan 0.000 0.427 52 L N 5.744 127.116 121.223 0.248 0.000 2.360 52 L HA 0.144 4.484 4.340 -0.000 0.000 0.276 52 L C 0.141 176.998 176.870 -0.020 0.000 1.121 52 L CA 0.489 55.381 54.840 0.086 0.000 0.845 52 L CB 0.475 42.581 42.059 0.079 0.000 1.143 52 L HN 0.857 nan 8.230 nan 0.000 0.452 53 L N 4.888 126.069 121.223 -0.070 0.000 2.356 53 L HA 0.339 4.679 4.340 -0.000 0.000 0.193 53 L C 0.092 176.948 176.870 -0.023 0.000 1.087 53 L CA 0.227 55.024 54.840 -0.072 0.000 0.817 53 L CB 0.262 42.278 42.059 -0.073 0.000 1.035 53 L HN 0.469 nan 8.230 nan 0.000 0.482 54 I N -0.615 119.974 120.570 0.032 0.000 2.582 54 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 54 I C -1.304 174.842 176.117 0.049 0.000 1.066 54 I CA -0.887 60.437 61.300 0.040 0.000 1.053 54 I CB 2.058 40.153 38.000 0.158 0.000 1.241 54 I HN -0.019 nan 8.210 nan 0.000 0.421 55 Y N 2.373 122.591 120.300 -0.137 0.000 2.570 55 Y HA 0.616 5.166 4.550 -0.000 0.000 0.345 55 Y C -0.961 174.901 175.900 -0.062 0.000 1.014 55 Y CA -1.776 56.197 58.100 -0.211 0.000 1.063 55 Y CB 0.794 38.981 38.460 -0.455 0.000 1.272 55 Y HN 0.611 nan 8.280 nan 0.000 0.477 56 W N 1.439 122.765 121.300 0.043 0.000 4.949 56 W HA -0.192 4.468 4.660 -0.000 0.000 0.380 56 W C 1.071 177.553 176.519 -0.060 0.000 1.446 56 W CA 1.788 59.098 57.345 -0.059 0.000 0.869 56 W CB -2.081 27.336 29.460 -0.071 0.000 2.591 56 W HN 1.655 nan 8.180 nan 0.000 1.398 57 A N -2.268 120.636 122.820 0.140 0.000 4.284 57 A HA -0.351 3.969 4.320 -0.000 0.000 0.264 57 A C 1.664 179.374 177.584 0.209 0.000 0.856 57 A CA 3.884 56.018 52.037 0.161 0.000 1.165 57 A CB -1.826 17.320 19.000 0.243 0.000 1.059 57 A HN 1.738 nan 8.150 nan 0.000 0.803 58 S N -4.252 111.520 115.700 0.120 0.000 2.631 58 S HA 0.284 4.754 4.470 -0.000 0.000 0.248 58 S C 0.115 174.686 174.600 -0.049 0.000 0.949 58 S CA 0.921 59.161 58.200 0.066 0.000 1.470 58 S CB -0.361 62.891 63.200 0.087 0.000 1.248 58 S HN 0.975 nan 8.310 nan 0.000 0.662 59 T N 3.382 117.821 114.554 -0.193 0.000 2.780 59 T HA 0.496 4.846 4.350 -0.000 0.000 0.294 59 T C -0.122 174.258 174.700 -0.533 0.000 0.949 59 T CA -0.143 61.698 62.100 -0.432 0.000 1.074 59 T CB 0.951 69.353 68.868 -0.775 0.000 0.910 59 T HN 0.301 nan 8.240 nan 0.000 0.501 60 R N 2.458 122.791 120.500 -0.279 0.000 2.491 60 R HA 0.217 4.557 4.340 -0.000 0.000 0.283 60 R C 0.211 176.460 176.300 -0.085 0.000 1.072 60 R CA -0.386 55.630 56.100 -0.142 0.000 1.048 60 R CB 0.384 30.652 30.300 -0.052 0.000 0.983 60 R HN 0.549 nan 8.270 nan 0.000 0.450 61 E N 2.128 122.347 120.200 0.032 0.000 2.366 61 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 61 E C -0.743 175.892 176.600 0.057 0.000 1.051 61 E CA 0.016 56.510 56.400 0.157 0.000 0.884 61 E CB 1.058 30.821 29.700 0.105 0.000 1.006 61 E HN 0.493 nan 8.360 nan 0.000 0.417 62 S N 2.743 118.474 115.700 0.053 0.000 2.593 62 S HA 0.284 4.754 4.470 -0.000 0.000 0.300 62 S C 1.060 175.664 174.600 0.007 0.000 1.267 62 S CA 1.211 59.424 58.200 0.021 0.000 1.065 62 S CB -0.592 62.613 63.200 0.008 0.000 0.807 62 S HN 1.097 nan 8.310 nan 0.000 0.499 63 G N 2.772 111.577 108.800 0.008 0.000 2.179 63 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 63 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 63 G C 0.057 174.959 174.900 0.003 0.000 0.977 63 G CA 0.142 45.245 45.100 0.006 0.000 0.641 63 G HN 1.028 nan 8.290 nan 0.000 0.533 64 V N 3.465 123.378 119.914 -0.002 0.000 2.406 64 V HA 0.428 4.548 4.120 -0.000 0.000 0.272 64 V C -0.853 175.276 176.094 0.058 0.000 1.043 64 V CA -1.389 60.901 62.300 -0.017 0.000 0.915 64 V CB 1.245 33.024 31.823 -0.073 0.000 0.988 64 V HN 0.292 nan 8.190 nan 0.000 0.466 65 P HA -0.004 nan 4.420 nan 0.000 0.266 65 P C 0.240 177.657 177.300 0.196 0.000 1.193 65 P CA 0.034 63.235 63.100 0.168 0.000 0.770 65 P CB 0.694 32.528 31.700 0.224 0.000 0.836 66 D N 2.695 123.156 120.400 0.102 0.000 2.378 66 D HA -0.135 4.505 4.640 -0.000 0.000 0.227 66 D C 1.335 177.656 176.300 0.035 0.000 1.012 66 D CA 0.420 54.460 54.000 0.067 0.000 0.905 66 D CB -0.285 40.532 40.800 0.028 0.000 0.895 66 D HN 0.541 nan 8.370 nan 0.000 0.532 67 R N -0.183 120.322 120.500 0.009 0.000 2.280 67 R HA 0.051 4.391 4.340 -0.000 0.000 0.207 67 R C 0.092 176.231 176.300 -0.268 0.000 1.043 67 R CA 0.111 56.124 56.100 -0.146 0.000 1.006 67 R CB -0.505 29.661 30.300 -0.224 0.000 0.885 67 R HN -0.026 nan 8.270 nan 0.000 0.467 68 F N 1.519 121.425 119.950 -0.072 0.000 2.404 68 F HA 0.332 4.859 4.527 -0.000 0.000 0.345 68 F C 0.029 175.759 175.800 -0.117 0.000 1.110 68 F CA -0.217 57.718 58.000 -0.110 0.000 1.130 68 F CB 1.980 40.933 39.000 -0.079 0.000 1.129 68 F HN -0.160 nan 8.300 nan 0.000 0.500 69 T N 2.079 116.624 114.554 -0.015 0.000 2.879 69 T HA 0.565 4.914 4.350 -0.000 0.000 0.290 69 T C -0.085 174.559 174.700 -0.095 0.000 0.993 69 T CA -0.931 61.142 62.100 -0.045 0.000 0.975 69 T CB 1.586 70.418 68.868 -0.060 0.000 0.981 69 T HN 0.793 nan 8.240 nan 0.000 0.439 70 G N 1.741 110.517 108.800 -0.040 0.000 2.335 70 G HA2 0.613 4.573 3.960 -0.000 0.000 0.316 70 G HA3 0.613 4.573 3.960 -0.000 0.000 0.316 70 G C -0.287 174.671 174.900 0.097 0.000 1.129 70 G CA -0.533 44.574 45.100 0.011 0.000 0.899 70 G HN 0.872 nan 8.290 nan 0.000 0.448 71 S N 0.708 116.505 115.700 0.163 0.000 2.685 71 S HA 0.968 5.438 4.470 -0.000 0.000 0.282 71 S C 0.075 174.849 174.600 0.289 0.000 1.159 71 S CA -0.079 58.224 58.200 0.172 0.000 0.833 71 S CB 1.769 65.017 63.200 0.080 0.000 1.151 71 S HN 2.486 nan 8.310 nan 0.000 0.485 72 G N -0.236 108.669 108.800 0.174 0.000 2.541 72 G HA2 0.403 4.362 3.960 -0.000 0.000 0.686 72 G HA3 0.403 4.362 3.960 -0.000 0.000 0.686 72 G C -0.495 174.388 174.900 -0.028 0.000 1.286 72 G CA -0.088 45.035 45.100 0.039 0.000 0.894 72 G HN 1.937 nan 8.290 nan 0.000 0.575 73 S N -1.650 113.770 115.700 -0.466 0.000 2.595 73 S HA 0.779 5.248 4.470 -0.000 0.000 0.270 73 S C 1.287 175.579 174.600 -0.513 0.000 1.145 73 S CA 1.249 59.269 58.200 -0.299 0.000 0.825 73 S CB 0.877 64.036 63.200 -0.068 0.000 1.107 73 S HN 3.008 nan 8.310 nan 0.000 0.461 74 G N 1.897 110.595 108.800 -0.169 0.000 4.862 74 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.344 74 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.344 74 G C 0.843 175.662 174.900 -0.134 0.000 1.365 74 G CA 1.864 46.889 45.100 -0.126 0.000 1.066 74 G HN 2.122 nan 8.290 nan 0.000 0.808 75 T N -2.805 111.570 114.554 -0.299 0.000 3.253 75 T HA 0.498 4.848 4.350 -0.000 0.000 0.299 75 T C -0.439 174.118 174.700 -0.239 0.000 0.927 75 T CA 0.926 62.943 62.100 -0.137 0.000 0.926 75 T CB 0.905 69.742 68.868 -0.052 0.000 1.183 75 T HN 0.398 nan 8.240 nan 0.000 0.557 76 D N 0.868 120.906 120.400 -0.603 0.000 2.542 76 D HA 0.625 5.265 4.640 -0.000 0.000 0.252 76 D C -1.326 174.628 176.300 -0.576 0.000 1.222 76 D CA -0.204 53.574 54.000 -0.370 0.000 0.895 76 D CB 1.049 41.734 40.800 -0.193 0.000 1.207 76 D HN 0.249 nan 8.370 nan 0.000 0.558 77 F N 0.394 120.422 119.950 0.130 0.000 2.561 77 F HA 0.701 5.228 4.527 -0.000 0.000 0.321 77 F C 0.488 176.469 175.800 0.303 0.000 1.065 77 F CA -0.734 57.396 58.000 0.217 0.000 0.934 77 F CB 2.363 41.517 39.000 0.257 0.000 1.215 77 F HN -0.073 nan 8.300 nan 0.000 0.471 78 T N 2.749 117.586 114.554 0.472 0.000 2.916 78 T HA 0.513 4.863 4.350 -0.000 0.000 0.298 78 T C -1.664 173.038 174.700 0.003 0.000 1.031 78 T CA -0.473 61.782 62.100 0.258 0.000 0.993 78 T CB 1.789 70.716 68.868 0.099 0.000 1.045 78 T HN 0.451 nan 8.240 nan 0.000 0.454 79 L N 3.149 124.120 121.223 -0.419 0.000 2.317 79 L HA 0.797 5.137 4.340 -0.000 0.000 0.281 79 L C -0.598 175.991 176.870 -0.467 0.000 1.024 79 L CA 0.261 54.580 54.840 -0.868 0.000 0.810 79 L CB 1.553 42.496 42.059 -1.861 0.000 1.240 79 L HN 0.656 nan 8.230 nan 0.000 0.427 80 T N 6.156 120.499 114.554 -0.351 0.000 2.937 80 T HA 0.534 4.884 4.350 -0.000 0.000 0.297 80 T C -0.790 173.729 174.700 -0.302 0.000 0.991 80 T CA -0.266 61.671 62.100 -0.270 0.000 0.990 80 T CB 1.096 69.858 68.868 -0.178 0.000 0.991 80 T HN 0.277 nan 8.240 nan 0.000 0.440 81 I N 3.704 124.054 120.570 -0.366 0.000 2.307 81 I HA 0.243 4.412 4.170 -0.000 0.000 0.289 81 I C 1.858 177.769 176.117 -0.342 0.000 1.021 81 I CA -0.780 60.217 61.300 -0.507 0.000 1.224 81 I CB 0.455 38.093 38.000 -0.603 0.000 1.376 81 I HN 0.824 nan 8.210 nan 0.000 0.470 82 S N 4.539 120.059 115.700 -0.300 0.000 2.359 82 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 82 S C 0.801 175.297 174.600 -0.174 0.000 1.039 82 S CA 1.148 59.230 58.200 -0.196 0.000 1.042 82 S CB -0.287 62.820 63.200 -0.155 0.000 0.915 82 S HN 0.711 nan 8.310 nan 0.000 0.439 83 S N 0.968 116.551 115.700 -0.195 0.000 2.383 83 S HA 0.545 5.015 4.470 -0.000 0.000 0.196 83 S C -0.572 173.932 174.600 -0.161 0.000 1.364 83 S CA -0.571 57.540 58.200 -0.147 0.000 1.212 83 S CB 0.547 63.684 63.200 -0.105 0.000 1.171 83 S HN 0.699 nan 8.310 nan 0.000 0.456 84 V N 3.019 122.832 119.914 -0.169 0.000 2.953 84 V HA 0.151 4.271 4.120 -0.000 0.000 0.304 84 V C -0.317 175.727 176.094 -0.084 0.000 1.138 84 V CA 1.098 63.311 62.300 -0.144 0.000 1.266 84 V CB 0.601 32.356 31.823 -0.113 0.000 0.923 84 V HN 0.926 nan 8.190 nan 0.000 0.505 85 Q N 4.132 123.903 119.800 -0.048 0.000 2.451 85 Q HA 0.635 4.975 4.340 -0.000 0.000 0.281 85 Q C 0.895 176.894 176.000 -0.001 0.000 1.099 85 Q CA -0.380 55.409 55.803 -0.022 0.000 0.806 85 Q CB 1.975 30.709 28.738 -0.006 0.000 1.419 85 Q HN 0.844 nan 8.270 nan 0.000 0.427 86 A N 1.439 124.251 122.820 -0.013 0.000 1.903 86 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 86 A C 1.756 179.348 177.584 0.013 0.000 1.191 86 A CA 2.461 54.489 52.037 -0.015 0.000 0.638 86 A CB -0.833 18.146 19.000 -0.035 0.000 0.823 86 A HN 0.917 nan 8.150 nan 0.000 0.451 87 E N -0.369 119.846 120.200 0.025 0.000 2.396 87 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 87 E C 0.417 177.073 176.600 0.092 0.000 1.023 87 E CA 1.241 57.669 56.400 0.046 0.000 0.857 87 E CB -0.332 29.396 29.700 0.047 0.000 0.775 87 E HN 0.513 nan 8.360 nan 0.000 0.525 88 D N 0.641 121.114 120.400 0.123 0.000 2.349 88 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 88 D C 0.348 176.786 176.300 0.229 0.000 1.029 88 D CA -0.011 54.128 54.000 0.232 0.000 0.879 88 D CB -0.042 40.894 40.800 0.227 0.000 0.906 88 D HN 0.238 nan 8.370 nan 0.000 0.528 89 L N 0.926 122.225 121.223 0.126 0.000 2.584 89 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 89 L C -0.143 176.775 176.870 0.080 0.000 1.195 89 L CA 0.400 55.303 54.840 0.105 0.000 0.920 89 L CB -0.050 42.037 42.059 0.048 0.000 1.173 89 L HN 0.027 nan 8.230 nan 0.000 0.489 90 A N 3.562 126.433 122.820 0.085 0.000 2.415 90 A HA 0.590 4.909 4.320 -0.000 0.000 0.294 90 A C -1.585 175.943 177.584 -0.094 0.000 1.019 90 A CA -0.426 51.568 52.037 -0.071 0.000 0.603 90 A CB 0.409 19.252 19.000 -0.262 0.000 1.382 90 A HN 0.453 nan 8.150 nan 0.000 0.483 91 V N 0.793 120.582 119.914 -0.207 0.000 2.435 91 V HA 0.534 4.654 4.120 -0.000 0.000 0.290 91 V C -1.265 174.579 176.094 -0.417 0.000 1.030 91 V CA -0.227 61.942 62.300 -0.219 0.000 0.881 91 V CB 1.001 32.686 31.823 -0.229 0.000 0.983 91 V HN 0.663 nan 8.190 nan 0.000 0.445 92 Y N 4.058 124.270 120.300 -0.146 0.000 2.331 92 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 92 Y C -0.409 175.485 175.900 -0.011 0.000 0.992 92 Y CA -0.615 57.517 58.100 0.052 0.000 1.121 92 Y CB 1.187 39.770 38.460 0.205 0.000 1.184 92 Y HN 0.519 nan 8.280 nan 0.000 0.469 93 Y N 1.872 122.446 120.300 0.458 0.000 2.409 93 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 93 Y C 0.069 176.164 175.900 0.325 0.000 1.033 93 Y CA -1.462 56.863 58.100 0.375 0.000 1.094 93 Y CB 1.387 40.041 38.460 0.323 0.000 1.210 93 Y HN 0.709 nan 8.280 nan 0.000 0.456 94 c N 2.373 121.075 118.600 0.171 0.000 2.382 94 c HA 0.835 5.405 4.570 -0.000 0.000 0.327 94 c C -0.651 173.393 174.090 -0.076 0.000 1.250 94 c CA -1.179 54.923 56.329 -0.379 0.000 1.707 94 c CB 0.763 42.636 42.510 -1.062 0.000 2.272 94 c HN 0.923 nan 8.230 nan 0.000 0.506 95 K N 2.678 122.997 120.400 -0.135 0.000 2.443 95 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 95 K C -0.823 175.676 176.600 -0.169 0.000 0.933 95 K CA -0.066 56.118 56.287 -0.171 0.000 0.792 95 K CB 1.821 34.178 32.500 -0.239 0.000 1.185 95 K HN 0.969 nan 8.250 nan 0.000 0.425 96 Q N 1.142 120.850 119.800 -0.153 0.000 2.222 96 Q HA 0.320 4.660 4.340 -0.000 0.000 0.252 96 Q C -0.279 175.662 176.000 -0.100 0.000 0.926 96 Q CA -0.330 55.410 55.803 -0.106 0.000 0.899 96 Q CB 1.792 30.482 28.738 -0.080 0.000 1.250 96 Q HN 0.503 nan 8.270 nan 0.000 0.441 97 S N 0.661 116.311 115.700 -0.084 0.000 2.819 97 S HA 0.103 4.573 4.470 -0.000 0.000 0.249 97 S C 0.448 174.834 174.600 -0.358 0.000 1.030 97 S CA -0.438 57.534 58.200 -0.381 0.000 1.052 97 S CB -0.422 62.762 63.200 -0.026 0.000 1.017 97 S HN 0.651 nan 8.310 nan 0.000 0.576 98 Y N 3.270 123.385 120.300 -0.308 0.000 2.092 98 Y HA 0.219 4.769 4.550 -0.000 0.000 0.282 98 Y C 0.805 176.433 175.900 -0.453 0.000 1.126 98 Y CA 1.729 59.568 58.100 -0.434 0.000 1.111 98 Y CB -0.193 38.098 38.460 -0.283 0.000 0.987 98 Y HN 0.465 nan 8.280 nan 0.000 0.489 99 N N 1.457 120.018 118.700 -0.231 0.000 2.707 99 N HA 0.276 5.016 4.740 -0.000 0.000 0.235 99 N C -0.800 174.547 175.510 -0.272 0.000 1.028 99 N CA 0.073 52.960 53.050 -0.270 0.000 0.906 99 N CB -0.118 38.348 38.487 -0.035 0.000 1.131 99 N HN 0.596 nan 8.380 nan 0.000 0.509 100 L N -0.379 120.572 121.223 -0.454 0.000 7.312 100 L HA -0.315 4.025 4.340 -0.000 0.000 0.053 100 L C -0.620 175.923 176.870 -0.545 0.000 1.661 100 L CA 0.887 55.498 54.840 -0.382 0.000 1.520 100 L CB -0.584 41.471 42.059 -0.006 0.000 2.860 100 L HN 0.516 nan 8.230 nan 0.000 1.142 101 W N -0.760 120.506 121.300 -0.056 0.000 3.129 101 W HA 0.590 5.249 4.660 -0.000 0.000 0.333 101 W C -0.765 175.663 176.519 -0.152 0.000 1.141 101 W CA -0.247 57.026 57.345 -0.121 0.000 1.224 101 W CB 2.087 31.455 29.460 -0.153 0.000 1.393 101 W HN 0.300 nan 8.180 nan 0.000 0.499 102 T N 2.371 116.902 114.554 -0.038 0.000 2.993 102 T HA 0.493 4.842 4.350 -0.000 0.000 0.312 102 T C -1.059 173.536 174.700 -0.175 0.000 1.115 102 T CA -0.455 61.612 62.100 -0.054 0.000 1.027 102 T CB 1.508 70.385 68.868 0.015 0.000 1.116 102 T HN 0.042 nan 8.240 nan 0.000 0.464 103 F N 1.024 121.014 119.950 0.068 0.000 2.425 103 F HA 0.679 5.206 4.527 -0.000 0.000 0.331 103 F C 1.280 177.135 175.800 0.092 0.000 1.085 103 F CA -0.489 57.551 58.000 0.067 0.000 1.028 103 F CB 1.208 40.201 39.000 -0.012 0.000 1.177 103 F HN 0.737 nan 8.300 nan 0.000 0.487 104 G N 0.193 109.193 108.800 0.334 0.000 2.563 104 G HA2 0.380 4.339 3.960 -0.000 0.000 0.283 104 G HA3 0.380 4.339 3.960 -0.000 0.000 0.283 104 G C 0.975 176.075 174.900 0.333 0.000 1.309 104 G CA -0.289 44.964 45.100 0.254 0.000 1.022 104 G HN 0.895 nan 8.290 nan 0.000 0.501 105 G N -1.561 107.387 108.800 0.247 0.000 2.650 105 G HA2 0.458 4.418 3.960 -0.000 0.000 0.214 105 G HA3 0.458 4.418 3.960 -0.000 0.000 0.214 105 G C 1.012 176.068 174.900 0.259 0.000 1.136 105 G CA 0.989 46.234 45.100 0.243 0.000 0.789 105 G HN 1.980 nan 8.290 nan 0.000 0.536 106 G N -1.646 107.270 108.800 0.194 0.000 2.712 106 G HA2 0.079 4.038 3.960 -0.000 0.000 0.686 106 G HA3 0.079 4.038 3.960 -0.000 0.000 0.686 106 G C -0.517 174.369 174.900 -0.023 0.000 1.321 106 G CA -0.321 44.707 45.100 -0.121 0.000 0.813 106 G HN 0.616 nan 8.290 nan 0.000 0.599 107 T N 1.823 116.380 114.554 0.005 0.000 2.815 107 T HA 0.482 4.832 4.350 -0.000 0.000 0.289 107 T C 0.347 175.100 174.700 0.088 0.000 1.000 107 T CA -0.545 61.606 62.100 0.084 0.000 0.958 107 T CB 1.426 70.384 68.868 0.149 0.000 0.944 107 T HN 0.709 nan 8.240 nan 0.000 0.442 108 K N 4.237 124.672 120.400 0.058 0.000 2.312 108 K HA 0.356 4.676 4.320 -0.000 0.000 0.287 108 K C -0.581 176.089 176.600 0.117 0.000 1.062 108 K CA -0.513 55.816 56.287 0.070 0.000 0.934 108 K CB 0.487 33.015 32.500 0.047 0.000 1.027 108 K HN 0.520 nan 8.250 nan 0.000 0.478 109 L N 5.262 126.590 121.223 0.176 0.000 2.257 109 L HA 0.266 4.606 4.340 -0.000 0.000 0.290 109 L C -0.498 176.450 176.870 0.131 0.000 1.044 109 L CA -0.282 54.658 54.840 0.167 0.000 0.810 109 L CB 0.849 43.070 42.059 0.271 0.000 1.193 109 L HN 0.793 nan 8.230 nan 0.000 0.425 110 E N 4.760 125.024 120.200 0.107 0.000 2.227 110 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 110 E C -0.957 175.700 176.600 0.095 0.000 0.990 110 E CA -0.983 55.486 56.400 0.116 0.000 0.856 110 E CB 2.611 32.396 29.700 0.143 0.000 1.159 110 E HN 0.388 nan 8.360 nan 0.000 0.401 111 I N 1.948 122.571 120.570 0.089 0.000 2.378 111 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 111 I C 0.098 176.245 176.117 0.049 0.000 0.992 111 I CA -0.649 60.673 61.300 0.037 0.000 1.154 111 I CB 1.119 39.106 38.000 -0.023 0.000 1.315 111 I HN 0.321 nan 8.210 nan 0.000 0.448 112 K N 5.777 126.195 120.400 0.031 0.000 2.218 112 K HA 0.442 4.761 4.320 -0.000 0.000 0.276 112 K C 0.073 176.561 176.600 -0.186 0.000 1.022 112 K CA -0.397 55.911 56.287 0.034 0.000 0.946 112 K CB 1.610 34.148 32.500 0.064 0.000 1.000 112 K HN 0.511 nan 8.250 nan 0.000 0.468 113 R N 1.100 121.312 120.500 -0.480 0.000 2.795 113 R HA 0.473 4.813 4.340 -0.000 0.000 0.268 113 R C -1.570 174.475 176.300 -0.425 0.000 1.041 113 R CA -0.677 55.078 56.100 -0.574 0.000 0.927 113 R CB 1.547 31.321 30.300 -0.876 0.000 1.235 113 R HN 0.689 nan 8.270 nan 0.000 0.463 114 A N 1.637 124.317 122.820 -0.232 0.000 2.440 114 A HA 0.225 4.545 4.320 -0.000 0.000 0.251 114 A C -0.612 177.010 177.584 0.063 0.000 1.089 114 A CA -0.188 51.819 52.037 -0.050 0.000 0.779 114 A CB 0.092 19.076 19.000 -0.027 0.000 1.022 114 A HN 0.645 nan 8.150 nan 0.000 0.492 115 D N 0.686 121.200 120.400 0.190 0.000 2.525 115 D HA 0.405 5.045 4.640 -0.000 0.000 0.235 115 D C 0.174 176.623 176.300 0.248 0.000 1.137 115 D CA 1.742 55.920 54.000 0.296 0.000 0.868 115 D CB 0.718 41.628 40.800 0.183 0.000 1.180 115 D HN 0.790 nan 8.370 nan 0.000 0.465 116 A N 1.199 124.233 122.820 0.358 0.000 2.488 116 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 116 A C -0.636 177.186 177.584 0.397 0.000 1.044 116 A CA -0.605 51.609 52.037 0.295 0.000 0.693 116 A CB 1.498 20.634 19.000 0.227 0.000 1.272 116 A HN 0.547 nan 8.150 nan 0.000 0.402 117 A N 3.172 126.170 122.820 0.295 0.000 2.322 117 A HA 0.813 5.133 4.320 -0.000 0.000 0.269 117 A C -2.289 175.412 177.584 0.195 0.000 1.094 117 A CA -1.454 50.750 52.037 0.277 0.000 0.807 117 A CB -0.113 18.995 19.000 0.181 0.000 1.047 117 A HN 0.617 nan 8.150 nan 0.000 0.487 118 P HA 0.223 nan 4.420 nan 0.000 0.277 118 P C -0.608 176.735 177.300 0.071 0.000 1.240 118 P CA -0.030 63.129 63.100 0.099 0.000 0.798 118 P CB 0.870 32.468 31.700 -0.169 0.000 0.979 119 T N 1.966 116.581 114.554 0.102 0.000 2.910 119 T HA 0.246 4.596 4.350 -0.000 0.000 0.323 119 T C 0.297 175.048 174.700 0.086 0.000 1.091 119 T CA -0.307 61.842 62.100 0.081 0.000 0.960 119 T CB -0.179 68.740 68.868 0.085 0.000 1.024 119 T HN 0.093 nan 8.240 nan 0.000 0.509 120 V N 3.685 123.629 119.914 0.049 0.000 2.614 120 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 120 V C 0.417 176.559 176.094 0.080 0.000 1.049 120 V CA -0.297 62.032 62.300 0.047 0.000 1.038 120 V CB 1.174 32.985 31.823 -0.020 0.000 0.980 120 V HN 0.876 nan 8.190 nan 0.000 0.481 121 S N 4.391 120.180 115.700 0.147 0.000 2.548 121 S HA 0.669 5.139 4.470 -0.000 0.000 0.276 121 S C -0.750 173.921 174.600 0.118 0.000 1.129 121 S CA -0.427 57.859 58.200 0.144 0.000 0.931 121 S CB 1.907 65.352 63.200 0.408 0.000 1.068 121 S HN 0.611 nan 8.310 nan 0.000 0.480 122 I N 2.242 122.740 120.570 -0.120 0.000 2.460 122 I HA 0.722 4.892 4.170 -0.000 0.000 0.298 122 I C -1.885 173.993 176.117 -0.398 0.000 0.989 122 I CA -0.776 60.503 61.300 -0.036 0.000 1.173 122 I CB 0.686 38.746 38.000 0.101 0.000 1.338 122 I HN 0.543 nan 8.210 nan 0.000 0.456 123 F N 7.216 127.109 119.950 -0.096 0.000 2.539 123 F HA 0.550 5.077 4.527 -0.000 0.000 0.328 123 F C -2.344 173.262 175.800 -0.323 0.000 1.148 123 F CA -2.005 55.861 58.000 -0.225 0.000 0.940 123 F CB 1.338 40.207 39.000 -0.217 0.000 1.194 123 F HN 0.297 nan 8.300 nan 0.000 0.438 124 P HA 0.219 nan 4.420 nan 0.000 0.272 124 P C -2.479 174.655 177.300 -0.277 0.000 1.223 124 P CA -1.080 61.663 63.100 -0.594 0.000 0.784 124 P CB 0.228 31.402 31.700 -0.875 0.000 0.923 125 P HA -0.054 nan 4.420 nan 0.000 0.266 125 P C 0.006 177.199 177.300 -0.179 0.000 1.186 125 P CA 0.452 63.359 63.100 -0.322 0.000 0.767 125 P CB 0.244 31.589 31.700 -0.593 0.000 0.820 126 S N 1.229 116.848 115.700 -0.135 0.000 2.565 126 S HA 0.104 4.574 4.470 -0.000 0.000 0.276 126 S C 1.530 176.095 174.600 -0.058 0.000 1.326 126 S CA 0.167 58.321 58.200 -0.077 0.000 1.045 126 S CB 0.099 63.260 63.200 -0.065 0.000 0.918 126 S HN 0.473 nan 8.310 nan 0.000 0.505 127 S N 3.216 118.898 115.700 -0.029 0.000 2.370 127 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 127 S C 1.585 176.178 174.600 -0.012 0.000 1.033 127 S CA 1.276 59.470 58.200 -0.010 0.000 1.011 127 S CB -0.647 62.554 63.200 0.001 0.000 0.852 127 S HN 0.921 nan 8.310 nan 0.000 0.457 128 E N 1.357 121.546 120.200 -0.018 0.000 2.358 128 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 128 E C 2.074 178.658 176.600 -0.026 0.000 1.010 128 E CA 0.781 57.171 56.400 -0.017 0.000 0.856 128 E CB -0.373 29.317 29.700 -0.015 0.000 0.795 128 E HN 0.797 nan 8.360 nan 0.000 0.504 129 Q N 0.930 120.705 119.800 -0.043 0.000 2.187 129 Q HA -0.015 4.325 4.340 -0.000 0.000 0.199 129 Q C 2.291 178.261 176.000 -0.051 0.000 0.957 129 Q CA 0.384 56.154 55.803 -0.056 0.000 0.857 129 Q CB 0.086 28.772 28.738 -0.086 0.000 0.929 129 Q HN 0.305 nan 8.270 nan 0.000 0.453 130 L N 0.533 121.729 121.223 -0.045 0.000 1.988 130 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 130 L C 2.855 179.727 176.870 0.004 0.000 1.071 130 L CA 1.831 56.661 54.840 -0.017 0.000 0.744 130 L CB -0.844 41.223 42.059 0.013 0.000 0.893 130 L HN 0.428 nan 8.230 nan 0.000 0.433 131 T N -3.962 110.595 114.554 0.004 0.000 2.803 131 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 131 T C 2.047 176.748 174.700 0.001 0.000 1.052 131 T CA 1.639 63.743 62.100 0.007 0.000 1.136 131 T CB -0.432 68.439 68.868 0.005 0.000 0.864 131 T HN 0.220 nan 8.240 nan 0.000 0.467 132 S N 0.561 116.256 115.700 -0.008 0.000 2.399 132 S HA 0.183 4.653 4.470 -0.000 0.000 0.231 132 S C 1.741 176.336 174.600 -0.009 0.000 1.022 132 S CA 1.620 59.813 58.200 -0.012 0.000 0.983 132 S CB -0.933 62.254 63.200 -0.021 0.000 0.803 132 S HN 1.304 nan 8.310 nan 0.000 0.480 133 G N -1.216 107.580 108.800 -0.007 0.000 2.198 133 G HA2 0.086 4.046 3.960 -0.000 0.000 0.156 133 G HA3 0.086 4.046 3.960 -0.000 0.000 0.156 133 G C 0.176 175.073 174.900 -0.006 0.000 1.012 133 G CA -0.134 44.965 45.100 -0.000 0.000 0.692 133 G HN 0.975 nan 8.290 nan 0.000 0.492 134 G N -1.104 107.681 108.800 -0.025 0.000 2.949 134 G HA2 0.989 4.949 3.960 -0.000 0.000 0.285 134 G HA3 0.989 4.949 3.960 -0.000 0.000 0.285 134 G C -0.902 173.941 174.900 -0.095 0.000 1.395 134 G CA 0.054 45.126 45.100 -0.045 0.000 0.901 134 G HN 1.739 nan 8.290 nan 0.000 0.519 135 A N -0.279 122.452 122.820 -0.149 0.000 2.485 135 A HA 0.720 5.040 4.320 -0.000 0.000 0.285 135 A C -0.683 176.710 177.584 -0.318 0.000 1.045 135 A CA -0.345 51.506 52.037 -0.310 0.000 0.792 135 A CB 1.255 19.970 19.000 -0.476 0.000 1.307 135 A HN 0.959 nan 8.150 nan 0.000 0.406 136 S N 0.841 116.353 115.700 -0.312 0.000 2.473 136 S HA 0.602 5.072 4.470 -0.000 0.000 0.307 136 S C -0.432 173.989 174.600 -0.298 0.000 1.094 136 S CA -0.492 57.541 58.200 -0.280 0.000 1.070 136 S CB 1.602 64.683 63.200 -0.198 0.000 1.019 136 S HN 0.746 nan 8.310 nan 0.000 0.480 137 V N 4.280 124.001 119.914 -0.322 0.000 2.311 137 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 137 V C -0.120 175.939 176.094 -0.058 0.000 1.022 137 V CA -0.615 61.570 62.300 -0.192 0.000 0.830 137 V CB 1.117 32.810 31.823 -0.217 0.000 1.012 137 V HN 0.677 nan 8.190 nan 0.000 0.452 138 V N 3.921 123.843 119.914 0.014 0.000 2.567 138 V HA 0.404 4.524 4.120 -0.000 0.000 0.289 138 V C 0.107 176.271 176.094 0.117 0.000 1.049 138 V CA -0.390 61.886 62.300 -0.040 0.000 0.969 138 V CB 1.657 33.239 31.823 -0.400 0.000 0.995 138 V HN 0.970 nan 8.190 nan 0.000 0.471 139 c N 6.336 124.974 118.600 0.063 0.000 2.442 139 c HA 0.663 5.233 4.570 -0.000 0.000 0.335 139 c C -0.855 173.220 174.090 -0.025 0.000 1.134 139 c CA -0.728 55.627 56.329 0.043 0.000 1.344 139 c CB -0.395 42.063 42.510 -0.086 0.000 1.956 139 c HN 0.652 nan 8.230 nan 0.000 0.438 140 F N 5.712 125.745 119.950 0.138 0.000 2.404 140 F HA 0.677 5.204 4.527 -0.000 0.000 0.339 140 F C 0.026 175.842 175.800 0.026 0.000 1.105 140 F CA -0.946 57.090 58.000 0.060 0.000 1.087 140 F CB 1.402 40.452 39.000 0.084 0.000 1.143 140 F HN 0.303 nan 8.300 nan 0.000 0.491 141 L N 4.402 125.749 121.223 0.207 0.000 2.366 141 L HA 0.385 4.725 4.340 -0.000 0.000 0.266 141 L C -0.721 176.296 176.870 0.245 0.000 1.010 141 L CA -0.414 54.478 54.840 0.087 0.000 0.879 141 L CB 0.598 42.555 42.059 -0.170 0.000 1.228 141 L HN 0.400 nan 8.230 nan 0.000 0.439 142 N N 2.221 121.046 118.700 0.209 0.000 2.430 142 N HA 0.454 5.194 4.740 -0.000 0.000 0.292 142 N C -0.645 174.992 175.510 0.212 0.000 1.051 142 N CA -0.681 52.476 53.050 0.178 0.000 0.917 142 N CB 0.752 39.276 38.487 0.061 0.000 1.164 142 N HN 0.381 nan 8.380 nan 0.000 0.484 143 N N 0.381 119.156 118.700 0.126 0.000 2.525 143 N HA -0.186 4.554 4.740 -0.000 0.000 0.283 143 N C -1.541 174.077 175.510 0.179 0.000 1.259 143 N CA 0.685 53.769 53.050 0.056 0.000 0.689 143 N CB -1.356 37.158 38.487 0.044 0.000 0.899 143 N HN 0.489 nan 8.380 nan 0.000 0.541 144 F N -1.170 118.843 119.950 0.106 0.000 2.664 144 F HA 0.885 5.412 4.527 -0.000 0.000 0.329 144 F C -0.637 175.364 175.800 0.336 0.000 1.090 144 F CA -1.460 56.614 58.000 0.123 0.000 0.978 144 F CB 1.457 40.377 39.000 -0.133 0.000 1.378 144 F HN 0.093 nan 8.300 nan 0.000 0.495 145 Y N 0.482 121.064 120.300 0.469 0.000 2.409 145 Y HA 0.474 5.024 4.550 -0.000 0.000 0.321 145 Y C -3.096 173.157 175.900 0.587 0.000 1.209 145 Y CA -1.960 56.411 58.100 0.453 0.000 1.086 145 Y CB 2.202 40.801 38.460 0.231 0.000 1.320 145 Y HN 0.412 nan 8.280 nan 0.000 0.440 146 P HA 0.059 nan 4.420 nan 0.000 0.274 146 P C 0.188 177.547 177.300 0.098 0.000 1.264 146 P CA -0.045 62.837 63.100 -0.363 0.000 0.795 146 P CB 0.694 32.273 31.700 -0.202 0.000 1.064 147 K N 0.118 120.402 120.400 -0.194 0.000 2.365 147 K HA -0.065 4.255 4.320 -0.000 0.000 0.199 147 K C -0.369 176.315 176.600 0.140 0.000 1.045 147 K CA 0.979 57.067 56.287 -0.332 0.000 0.962 147 K CB -0.165 31.761 32.500 -0.957 0.000 0.759 147 K HN 0.402 nan 8.250 nan 0.000 0.469 148 D N 1.316 121.812 120.400 0.161 0.000 2.316 148 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 148 D C -0.488 175.993 176.300 0.302 0.000 1.171 148 D CA -0.027 54.088 54.000 0.192 0.000 0.856 148 D CB 1.240 42.087 40.800 0.079 0.000 1.090 148 D HN 0.135 nan 8.370 nan 0.000 0.476 149 I N 1.863 122.583 120.570 0.250 0.000 3.174 149 I HA 0.340 4.510 4.170 -0.000 0.000 0.313 149 I C -1.424 174.751 176.117 0.096 0.000 1.155 149 I CA -0.726 60.616 61.300 0.070 0.000 0.977 149 I CB 2.332 40.113 38.000 -0.366 0.000 1.248 149 I HN -0.000 nan 8.210 nan 0.000 0.453 150 N N 3.130 121.840 118.700 0.017 0.000 2.540 150 N HA 0.444 5.184 4.740 -0.000 0.000 0.275 150 N C -1.538 173.944 175.510 -0.047 0.000 1.053 150 N CA -0.221 52.844 53.050 0.024 0.000 0.876 150 N CB 1.978 40.481 38.487 0.027 0.000 1.284 150 N HN 0.363 nan 8.380 nan 0.000 0.518 151 V N 2.395 122.273 119.914 -0.059 0.000 2.567 151 V HA 0.543 4.663 4.120 -0.000 0.000 0.289 151 V C -0.496 175.528 176.094 -0.117 0.000 1.049 151 V CA -0.254 61.951 62.300 -0.157 0.000 0.969 151 V CB 1.161 32.860 31.823 -0.207 0.000 0.995 151 V HN 0.568 nan 8.190 nan 0.000 0.471 152 K N 5.715 125.994 120.400 -0.201 0.000 2.482 152 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 152 K C -1.892 174.611 176.600 -0.162 0.000 0.936 152 K CA -0.658 55.574 56.287 -0.092 0.000 0.791 152 K CB 1.405 33.879 32.500 -0.043 0.000 1.213 152 K HN 0.697 nan 8.250 nan 0.000 0.428 153 W N 3.140 124.443 121.300 0.005 0.000 2.496 153 W HA 0.449 5.109 4.660 -0.000 0.000 0.327 153 W C -0.263 176.252 176.519 -0.007 0.000 1.086 153 W CA -0.520 56.831 57.345 0.010 0.000 1.222 153 W CB 1.530 31.004 29.460 0.022 0.000 1.304 153 W HN 0.270 nan 8.180 nan 0.000 0.547 154 K N 3.712 124.265 120.400 0.255 0.000 2.541 154 K HA 0.388 4.708 4.320 -0.000 0.000 0.250 154 K C -1.218 175.405 176.600 0.039 0.000 0.950 154 K CA -0.817 55.529 56.287 0.098 0.000 0.805 154 K CB 1.756 34.272 32.500 0.026 0.000 1.166 154 K HN 0.192 nan 8.250 nan 0.000 0.430 155 I N 3.366 123.892 120.570 -0.074 0.000 2.330 155 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 155 I C -0.249 175.709 176.117 -0.265 0.000 1.025 155 I CA -0.254 60.873 61.300 -0.287 0.000 1.197 155 I CB 0.646 38.373 38.000 -0.456 0.000 1.358 155 I HN 0.734 nan 8.210 nan 0.000 0.467 156 D N 5.537 125.784 120.400 -0.256 0.000 2.699 156 D HA -0.175 4.465 4.640 -0.000 0.000 0.239 156 D C 1.322 177.569 176.300 -0.087 0.000 1.136 156 D CA 1.481 55.391 54.000 -0.149 0.000 0.668 156 D CB -0.903 39.852 40.800 -0.075 0.000 1.060 156 D HN 1.109 nan 8.370 nan 0.000 0.429 157 G N -1.342 107.410 108.800 -0.080 0.000 2.205 157 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.261 157 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.261 157 G C 0.403 175.283 174.900 -0.033 0.000 0.980 157 G CA 0.543 45.615 45.100 -0.046 0.000 0.632 157 G HN 0.597 nan 8.290 nan 0.000 0.533 158 S N 0.633 116.307 115.700 -0.044 0.000 2.457 158 S HA 0.474 4.944 4.470 -0.000 0.000 0.289 158 S C 0.054 174.647 174.600 -0.011 0.000 1.163 158 S CA -0.431 57.752 58.200 -0.027 0.000 1.078 158 S CB 1.814 64.993 63.200 -0.034 0.000 0.987 158 S HN 0.478 nan 8.310 nan 0.000 0.482 159 E N 3.473 123.680 120.200 0.013 0.000 2.265 159 E HA 0.056 4.406 4.350 -0.000 0.000 0.272 159 E C -0.402 176.226 176.600 0.048 0.000 1.067 159 E CA -0.462 55.965 56.400 0.045 0.000 0.900 159 E CB 0.416 30.141 29.700 0.042 0.000 1.017 159 E HN 0.287 nan 8.360 nan 0.000 0.431 160 R N 2.969 123.514 120.500 0.076 0.000 2.297 160 R HA 0.306 4.646 4.340 -0.000 0.000 0.308 160 R C 0.028 176.376 176.300 0.079 0.000 1.029 160 R CA 0.083 56.213 56.100 0.050 0.000 0.929 160 R CB 1.576 31.887 30.300 0.018 0.000 1.046 160 R HN 0.690 nan 8.270 nan 0.000 0.461 161 A N 2.239 125.090 122.820 0.052 0.000 1.970 161 A HA 0.336 4.656 4.320 -0.000 0.000 0.204 161 A C 0.620 178.231 177.584 0.044 0.000 1.325 161 A CA 0.657 52.731 52.037 0.062 0.000 0.767 161 A CB 0.155 19.185 19.000 0.051 0.000 0.949 161 A HN 0.639 nan 8.150 nan 0.000 0.481 162 A N -0.879 121.954 122.820 0.021 0.000 2.331 162 A HA 0.517 4.837 4.320 -0.000 0.000 0.283 162 A C 1.042 178.613 177.584 -0.022 0.000 1.142 162 A CA 0.303 52.345 52.037 0.008 0.000 0.812 162 A CB -0.100 18.904 19.000 0.008 0.000 1.074 162 A HN 1.973 nan 8.150 nan 0.000 0.497 163 G N 0.373 109.155 108.800 -0.029 0.000 2.159 163 G HA2 0.110 4.070 3.960 -0.000 0.000 0.170 163 G HA3 0.110 4.070 3.960 -0.000 0.000 0.170 163 G C 0.061 174.898 174.900 -0.104 0.000 1.007 163 G CA 0.171 45.230 45.100 -0.068 0.000 0.672 163 G HN 2.170 nan 8.290 nan 0.000 0.507 164 V N -1.353 118.529 119.914 -0.054 0.000 2.667 164 V HA 0.926 5.046 4.120 -0.000 0.000 0.308 164 V C 0.034 176.147 176.094 0.032 0.000 1.048 164 V CA -1.389 60.892 62.300 -0.033 0.000 0.928 164 V CB 2.110 33.971 31.823 0.062 0.000 1.004 164 V HN 0.347 nan 8.190 nan 0.000 0.444 165 L N 4.076 125.324 121.223 0.042 0.000 2.406 165 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 165 L C -0.660 176.265 176.870 0.091 0.000 0.982 165 L CA -0.459 54.422 54.840 0.068 0.000 0.843 165 L CB 1.777 43.859 42.059 0.038 0.000 1.225 165 L HN 0.718 nan 8.230 nan 0.000 0.412 166 N N 1.530 120.311 118.700 0.136 0.000 2.489 166 N HA 0.537 5.277 4.740 -0.000 0.000 0.284 166 N C -0.710 174.897 175.510 0.162 0.000 1.158 166 N CA -0.387 52.713 53.050 0.083 0.000 0.965 166 N CB 2.236 40.765 38.487 0.070 0.000 1.195 166 N HN 0.416 nan 8.380 nan 0.000 0.506 167 S N 0.472 116.178 115.700 0.010 0.000 2.649 167 S HA 0.397 4.867 4.470 -0.000 0.000 0.274 167 S C -1.679 172.993 174.600 0.119 0.000 1.176 167 S CA -0.790 57.533 58.200 0.205 0.000 0.988 167 S CB 0.487 63.771 63.200 0.140 0.000 1.071 167 S HN 0.431 nan 8.310 nan 0.000 0.478 168 W N 3.356 124.715 121.300 0.099 0.000 2.512 168 W HA 0.392 5.052 4.660 -0.000 0.000 0.335 168 W C 0.870 177.445 176.519 0.093 0.000 1.088 168 W CA -0.776 56.636 57.345 0.112 0.000 1.236 168 W CB 1.910 31.415 29.460 0.076 0.000 1.307 168 W HN 0.775 nan 8.180 nan 0.000 0.567 169 T N -1.361 113.372 114.554 0.298 0.000 2.849 169 T HA 0.212 4.562 4.350 -0.000 0.000 0.276 169 T C -0.314 174.532 174.700 0.243 0.000 0.971 169 T CA -0.738 61.478 62.100 0.192 0.000 0.949 169 T CB 1.327 70.246 68.868 0.085 0.000 1.093 169 T HN 0.107 nan 8.240 nan 0.000 0.545 170 D N 1.171 121.662 120.400 0.151 0.000 2.304 170 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 170 D C 0.249 176.588 176.300 0.065 0.000 1.107 170 D CA -0.121 53.966 54.000 0.145 0.000 0.885 170 D CB 0.892 41.741 40.800 0.082 0.000 1.192 170 D HN 0.635 nan 8.370 nan 0.000 0.436 171 Q N 1.647 121.461 119.800 0.023 0.000 2.549 171 Q HA -0.169 4.170 4.340 -0.000 0.000 0.347 171 Q C -0.520 175.369 176.000 -0.184 0.000 1.081 171 Q CA 0.296 55.900 55.803 -0.331 0.000 1.093 171 Q CB 0.303 28.837 28.738 -0.339 0.000 1.067 171 Q HN 0.325 nan 8.270 nan 0.000 0.398 172 D N 1.686 121.958 120.400 -0.214 0.000 2.472 172 D HA -0.067 4.573 4.640 -0.000 0.000 0.248 172 D C 0.605 176.843 176.300 -0.103 0.000 1.174 172 D CA 0.660 54.581 54.000 -0.130 0.000 0.883 172 D CB 0.686 41.407 40.800 -0.131 0.000 1.149 172 D HN 0.548 nan 8.370 nan 0.000 0.488 173 S N 2.548 118.210 115.700 -0.063 0.000 2.803 173 S HA -0.026 4.444 4.470 -0.000 0.000 0.226 173 S C 1.211 175.786 174.600 -0.040 0.000 0.962 173 S CA 0.194 58.369 58.200 -0.041 0.000 0.968 173 S CB 0.113 63.300 63.200 -0.020 0.000 0.786 173 S HN 0.460 nan 8.310 nan 0.000 0.527 174 K N 1.390 121.756 120.400 -0.056 0.000 2.485 174 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 174 K C 0.577 177.139 176.600 -0.063 0.000 1.344 174 K CA 1.111 57.368 56.287 -0.049 0.000 0.948 174 K CB 0.355 32.829 32.500 -0.044 0.000 1.454 174 K HN 0.433 nan 8.250 nan 0.000 0.502 175 D N -1.376 118.974 120.400 -0.083 0.000 2.469 175 D HA 0.188 4.828 4.640 -0.000 0.000 0.213 175 D C -0.613 175.600 176.300 -0.144 0.000 1.135 175 D CA 0.054 53.996 54.000 -0.097 0.000 0.834 175 D CB 0.622 41.375 40.800 -0.079 0.000 1.009 175 D HN -0.011 nan 8.370 nan 0.000 0.507 176 S N -0.395 115.209 115.700 -0.160 0.000 3.614 176 S HA -0.175 4.295 4.470 -0.000 0.000 0.360 176 S C 0.414 174.833 174.600 -0.302 0.000 1.023 176 S CA 1.020 59.087 58.200 -0.222 0.000 1.114 176 S CB -2.537 60.536 63.200 -0.211 0.000 0.907 176 S HN 0.844 nan 8.310 nan 0.000 0.470 177 T N -1.911 112.466 114.554 -0.296 0.000 2.927 177 T HA 0.801 5.151 4.350 -0.000 0.000 0.286 177 T C -0.387 173.999 174.700 -0.523 0.000 1.040 177 T CA -0.793 61.132 62.100 -0.292 0.000 1.010 177 T CB 1.260 70.048 68.868 -0.132 0.000 1.177 177 T HN 0.166 nan 8.240 nan 0.000 0.546 178 Y N -0.601 119.491 120.300 -0.347 0.000 2.567 178 Y HA 0.693 5.243 4.550 -0.000 0.000 0.333 178 Y C 0.449 175.835 175.900 -0.856 0.000 1.106 178 Y CA -0.808 56.959 58.100 -0.554 0.000 1.157 178 Y CB 2.573 40.655 38.460 -0.631 0.000 1.277 178 Y HN 0.776 nan 8.280 nan 0.000 0.490 179 S N 2.188 117.732 115.700 -0.261 0.000 2.536 179 S HA 0.603 5.073 4.470 -0.000 0.000 0.271 179 S C -1.306 173.372 174.600 0.130 0.000 1.134 179 S CA -0.884 57.328 58.200 0.021 0.000 0.897 179 S CB 1.879 65.072 63.200 -0.011 0.000 1.094 179 S HN 0.648 nan 8.310 nan 0.000 0.473 180 M N 1.978 121.696 119.600 0.196 0.000 2.619 180 M HA 0.680 5.160 4.480 -0.000 0.000 0.297 180 M C -1.487 174.788 176.300 -0.041 0.000 1.229 180 M CA -0.428 54.764 55.300 -0.180 0.000 0.860 180 M CB 2.188 34.387 32.600 -0.668 0.000 1.741 180 M HN 0.635 nan 8.290 nan 0.000 0.462 181 S N 1.768 117.430 115.700 -0.063 0.000 2.605 181 S HA 0.558 5.028 4.470 -0.000 0.000 0.308 181 S C -1.381 173.224 174.600 0.009 0.000 1.113 181 S CA -0.441 57.846 58.200 0.146 0.000 1.049 181 S CB 1.548 64.925 63.200 0.294 0.000 1.001 181 S HN 0.710 nan 8.310 nan 0.000 0.480 182 S N 3.344 119.072 115.700 0.047 0.000 2.449 182 S HA 0.712 5.182 4.470 -0.000 0.000 0.310 182 S C -0.902 173.842 174.600 0.240 0.000 1.096 182 S CA -0.364 57.925 58.200 0.149 0.000 1.095 182 S CB 0.920 64.246 63.200 0.209 0.000 1.007 182 S HN 0.764 nan 8.310 nan 0.000 0.474 183 T N 5.515 120.150 114.554 0.135 0.000 2.847 183 T HA 0.376 4.726 4.350 -0.000 0.000 0.291 183 T C -0.734 173.849 174.700 -0.195 0.000 0.998 183 T CA -0.468 61.621 62.100 -0.018 0.000 0.967 183 T CB 0.820 69.655 68.868 -0.054 0.000 0.954 183 T HN 0.592 nan 8.240 nan 0.000 0.441 184 L N 3.998 124.913 121.223 -0.513 0.000 2.264 184 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 184 L C -0.411 176.200 176.870 -0.432 0.000 1.044 184 L CA -0.301 54.116 54.840 -0.706 0.000 0.807 184 L CB 0.868 42.071 42.059 -1.427 0.000 1.192 184 L HN 0.658 nan 8.230 nan 0.000 0.425 185 T N 5.906 120.291 114.554 -0.282 0.000 2.797 185 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 185 T C -0.089 174.523 174.700 -0.147 0.000 0.991 185 T CA -0.405 61.576 62.100 -0.198 0.000 0.979 185 T CB 1.751 70.537 68.868 -0.135 0.000 0.943 185 T HN 0.407 nan 8.240 nan 0.000 0.444 186 L N 1.466 122.615 121.223 -0.124 0.000 2.251 186 L HA 0.712 5.052 4.340 -0.000 0.000 0.244 186 L C 0.584 177.440 176.870 -0.023 0.000 1.095 186 L CA -1.360 53.453 54.840 -0.046 0.000 0.910 186 L CB 2.080 44.146 42.059 0.013 0.000 1.516 186 L HN 0.691 nan 8.230 nan 0.000 0.429 187 T N -3.541 111.030 114.554 0.029 0.000 2.934 187 T HA 0.231 4.581 4.350 -0.000 0.000 0.283 187 T C 0.648 175.399 174.700 0.085 0.000 1.005 187 T CA -0.666 61.455 62.100 0.035 0.000 1.041 187 T CB 1.717 70.609 68.868 0.040 0.000 1.042 187 T HN 0.646 nan 8.240 nan 0.000 0.505 188 K N 0.489 120.935 120.400 0.077 0.000 2.152 188 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 188 K C 1.295 177.998 176.600 0.171 0.000 1.048 188 K CA 1.772 58.144 56.287 0.142 0.000 0.933 188 K CB -0.202 32.356 32.500 0.097 0.000 0.721 188 K HN 0.637 nan 8.250 nan 0.000 0.447 189 D N 0.908 121.373 120.400 0.108 0.000 2.077 189 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 189 D C 1.734 178.095 176.300 0.102 0.000 0.989 189 D CA 1.508 55.557 54.000 0.082 0.000 0.831 189 D CB -0.350 40.481 40.800 0.051 0.000 0.979 189 D HN 0.396 nan 8.370 nan 0.000 0.449 190 E N -0.065 120.212 120.200 0.129 0.000 2.130 190 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 190 E C 2.119 178.894 176.600 0.293 0.000 0.998 190 E CA 0.779 57.291 56.400 0.187 0.000 0.806 190 E CB -0.348 29.468 29.700 0.193 0.000 0.738 190 E HN 0.336 nan 8.360 nan 0.000 0.459 191 Y N 2.023 122.421 120.300 0.163 0.000 2.165 191 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 191 Y C 1.665 177.714 175.900 0.249 0.000 1.155 191 Y CA 1.721 59.949 58.100 0.213 0.000 1.164 191 Y CB 0.011 38.514 38.460 0.072 0.000 0.978 191 Y HN -0.032 nan 8.280 nan 0.000 0.513 192 E N -0.360 119.814 120.200 -0.044 0.000 2.371 192 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 192 E C 1.114 177.648 176.600 -0.110 0.000 1.012 192 E CA 0.123 56.435 56.400 -0.147 0.000 0.860 192 E CB 0.027 29.704 29.700 -0.039 0.000 0.811 192 E HN 0.397 nan 8.360 nan 0.000 0.502 193 R N 1.073 121.523 120.500 -0.084 0.000 3.081 193 R HA 0.161 4.501 4.340 -0.000 0.000 0.280 193 R C -0.317 175.686 176.300 -0.495 0.000 1.372 193 R CA 0.174 56.141 56.100 -0.221 0.000 1.242 193 R CB 0.030 30.208 30.300 -0.203 0.000 1.316 193 R HN 0.097 nan 8.270 nan 0.000 0.585 194 H N -1.774 117.228 119.070 -0.114 0.000 3.003 194 H HA 0.129 4.685 4.556 -0.000 0.000 0.327 194 H C -0.335 174.829 175.328 -0.273 0.000 1.353 194 H CA -0.749 55.183 56.048 -0.193 0.000 1.142 194 H CB 1.519 31.155 29.762 -0.210 0.000 1.864 194 H HN -0.005 nan 8.280 nan 0.000 0.529 195 N N -0.433 118.138 118.700 -0.215 0.000 2.430 195 N HA 0.039 4.779 4.740 -0.000 0.000 0.235 195 N C -0.615 174.668 175.510 -0.378 0.000 1.108 195 N CA 0.178 53.086 53.050 -0.237 0.000 0.834 195 N CB 0.976 39.381 38.487 -0.136 0.000 1.430 195 N HN 0.221 nan 8.380 nan 0.000 0.463 196 S N 0.667 116.077 115.700 -0.483 0.000 2.437 196 S HA 0.446 4.916 4.470 -0.000 0.000 0.305 196 S C -1.461 172.709 174.600 -0.715 0.000 1.109 196 S CA -0.359 57.557 58.200 -0.472 0.000 1.099 196 S CB 0.740 63.789 63.200 -0.253 0.000 1.004 196 S HN 0.169 nan 8.310 nan 0.000 0.475 197 Y N 1.313 121.373 120.300 -0.400 0.000 2.364 197 Y HA 0.563 5.113 4.550 -0.000 0.000 0.340 197 Y C 0.575 176.420 175.900 -0.091 0.000 0.975 197 Y CA -0.610 57.334 58.100 -0.259 0.000 1.089 197 Y CB 2.035 40.206 38.460 -0.480 0.000 1.192 197 Y HN 0.461 nan 8.280 nan 0.000 0.454 198 T N 2.290 116.972 114.554 0.213 0.000 3.032 198 T HA 0.441 4.791 4.350 -0.000 0.000 0.312 198 T C -1.232 173.434 174.700 -0.057 0.000 1.078 198 T CA -0.823 61.325 62.100 0.081 0.000 1.028 198 T CB 0.434 69.300 68.868 -0.002 0.000 1.091 198 T HN 0.731 nan 8.240 nan 0.000 0.457 199 c N 1.579 119.983 118.600 -0.326 0.000 2.322 199 c HA 0.819 5.389 4.570 -0.000 0.000 0.324 199 c C -0.039 173.822 174.090 -0.380 0.000 1.284 199 c CA -0.996 54.903 56.329 -0.717 0.000 1.606 199 c CB 0.078 41.849 42.510 -1.231 0.000 2.251 199 c HN 0.984 nan 8.230 nan 0.000 0.502 200 E N 1.608 121.614 120.200 -0.324 0.000 2.129 200 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 200 E C -0.348 176.138 176.600 -0.190 0.000 0.900 200 E CA -0.133 56.152 56.400 -0.191 0.000 0.755 200 E CB 1.364 30.991 29.700 -0.121 0.000 1.117 200 E HN 0.997 nan 8.360 nan 0.000 0.410 201 A N 3.488 126.210 122.820 -0.163 0.000 2.292 201 A HA 0.534 4.853 4.320 -0.000 0.000 0.319 201 A C -0.450 177.081 177.584 -0.088 0.000 1.206 201 A CA -0.470 51.474 52.037 -0.156 0.000 0.835 201 A CB 1.393 20.278 19.000 -0.191 0.000 1.164 201 A HN 0.537 nan 8.150 nan 0.000 0.505 202 T N 2.539 117.057 114.554 -0.060 0.000 2.833 202 T HA 0.489 4.838 4.350 -0.000 0.000 0.297 202 T C -1.066 173.672 174.700 0.063 0.000 1.015 202 T CA -0.012 62.087 62.100 -0.002 0.000 0.963 202 T CB 0.242 69.108 68.868 -0.002 0.000 0.955 202 T HN 0.745 nan 8.240 nan 0.000 0.449 203 H N 1.808 120.847 119.070 -0.052 0.000 2.690 203 H HA 0.384 4.940 4.556 -0.000 0.000 0.368 203 H C 1.152 176.483 175.328 0.005 0.000 1.150 203 H CA -1.331 54.700 56.048 -0.029 0.000 1.174 203 H CB 1.577 31.315 29.762 -0.040 0.000 1.684 203 H HN 0.480 nan 8.280 nan 0.000 0.538 204 K N 0.650 120.843 120.400 -0.346 0.000 2.360 204 K HA -0.139 4.181 4.320 -0.000 0.000 0.201 204 K C 0.788 177.271 176.600 -0.195 0.000 1.046 204 K CA 1.785 57.926 56.287 -0.243 0.000 0.940 204 K CB -0.275 32.080 32.500 -0.243 0.000 0.748 204 K HN 0.583 nan 8.250 nan 0.000 0.465 205 T N -1.966 112.441 114.554 -0.244 0.000 3.155 205 T HA 0.016 4.366 4.350 -0.000 0.000 0.264 205 T C 0.443 175.151 174.700 0.013 0.000 1.160 205 T CA 0.195 62.270 62.100 -0.043 0.000 1.075 205 T CB -0.093 68.840 68.868 0.108 0.000 0.921 205 T HN 0.245 nan 8.240 nan 0.000 0.533 206 S N -0.454 115.246 115.700 0.001 0.000 2.608 206 S HA 0.364 4.834 4.470 -0.000 0.000 0.285 206 S C 0.588 175.191 174.600 0.005 0.000 1.108 206 S CA -0.089 58.118 58.200 0.012 0.000 0.858 206 S CB 0.846 64.063 63.200 0.029 0.000 1.077 206 S HN 0.362 nan 8.310 nan 0.000 0.450 207 T N 0.184 114.739 114.554 0.002 0.000 3.065 207 T HA 0.216 4.566 4.350 -0.000 0.000 0.252 207 T C 0.727 175.427 174.700 0.000 0.000 1.099 207 T CA 0.561 62.661 62.100 -0.000 0.000 1.063 207 T CB -0.359 68.508 68.868 -0.002 0.000 0.948 207 T HN 0.901 nan 8.240 nan 0.000 0.506 208 S N 2.214 117.915 115.700 0.002 0.000 2.423 208 S HA 0.532 5.002 4.470 -0.000 0.000 0.317 208 S C -2.958 171.640 174.600 -0.003 0.000 1.065 208 S CA -1.559 56.640 58.200 -0.001 0.000 1.111 208 S CB 0.617 63.818 63.200 0.001 0.000 0.968 208 S HN 0.034 nan 8.310 nan 0.000 0.474 209 P HA 0.122 nan 4.420 nan 0.000 0.262 209 P C -0.649 176.633 177.300 -0.030 0.000 1.182 209 P CA -0.123 62.963 63.100 -0.023 0.000 0.761 209 P CB 0.159 31.839 31.700 -0.033 0.000 0.795 210 I N 3.909 124.457 120.570 -0.038 0.000 2.496 210 I HA 0.174 4.343 4.170 -0.000 0.000 0.285 210 I C 0.480 176.559 176.117 -0.064 0.000 1.080 210 I CA 0.059 61.335 61.300 -0.040 0.000 1.404 210 I CB 0.474 38.450 38.000 -0.039 0.000 1.403 210 I HN 0.102 nan 8.210 nan 0.000 0.539 211 V N 3.425 123.308 119.914 -0.051 0.000 2.876 211 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 211 V C -0.685 175.383 176.094 -0.043 0.000 1.085 211 V CA -0.860 61.402 62.300 -0.063 0.000 0.945 211 V CB 2.279 34.070 31.823 -0.053 0.000 1.017 211 V HN 0.559 nan 8.190 nan 0.000 0.428 212 K N 1.993 122.366 120.400 -0.045 0.000 2.513 212 K HA 0.769 5.088 4.320 -0.000 0.000 0.251 212 K C -1.020 175.606 176.600 0.043 0.000 0.939 212 K CA -0.326 55.959 56.287 -0.003 0.000 0.793 212 K CB 2.228 34.721 32.500 -0.010 0.000 1.241 212 K HN 0.921 nan 8.250 nan 0.000 0.431 213 S N 1.273 117.023 115.700 0.084 0.000 2.740 213 S HA 0.862 5.331 4.470 -0.000 0.000 0.300 213 S C -1.211 173.541 174.600 0.253 0.000 1.147 213 S CA -0.788 57.485 58.200 0.121 0.000 0.871 213 S CB 1.326 64.540 63.200 0.024 0.000 1.173 213 S HN 0.553 nan 8.310 nan 0.000 0.510 214 F N -0.893 119.121 119.950 0.106 0.000 2.769 214 F HA 0.573 5.100 4.527 -0.000 0.000 0.313 214 F C -2.003 173.887 175.800 0.149 0.000 1.146 214 F CA -0.872 57.191 58.000 0.104 0.000 0.934 214 F CB 0.812 39.871 39.000 0.099 0.000 1.283 214 F HN 0.488 nan 8.300 nan 0.000 0.443 215 N N 2.132 120.986 118.700 0.255 0.000 2.284 215 N HA 0.361 5.101 4.740 -0.000 0.000 0.300 215 N C 0.043 175.738 175.510 0.307 0.000 1.047 215 N CA -0.915 52.206 53.050 0.118 0.000 0.821 215 N CB 2.815 41.327 38.487 0.043 0.000 1.337 215 N HN 0.693 nan 8.380 nan 0.000 0.482 216 R N 0.767 121.418 120.500 0.250 0.000 2.117 216 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 216 R C 0.446 176.842 176.300 0.160 0.000 1.143 216 R CA 1.133 57.385 56.100 0.253 0.000 0.968 216 R CB -0.455 29.887 30.300 0.069 0.000 0.863 216 R HN 0.590 nan 8.270 nan 0.000 0.444 217 N N 1.332 120.091 118.700 0.099 0.000 3.245 217 N HA 0.008 4.748 4.740 -0.000 0.000 0.296 217 N C -0.210 175.346 175.510 0.076 0.000 1.254 217 N CA 0.230 53.320 53.050 0.067 0.000 1.190 217 N CB 0.917 39.423 38.487 0.032 0.000 1.460 217 N HN 0.238 nan 8.380 nan 0.000 0.538 218 E N -0.664 119.595 120.200 0.098 0.000 2.629 218 E HA 0.090 4.440 4.350 -0.000 0.000 0.196 218 E C 0.072 176.714 176.600 0.070 0.000 0.977 218 E CA 0.058 56.509 56.400 0.086 0.000 1.663 218 E CB 0.083 29.852 29.700 0.114 0.000 2.258 218 E HN 0.404 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 0.054 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