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 1n00_1_A DATA FIRST_RESID 4 DATA SEQUENCE HHHATLTVPT TVPSVSEDCE QLRKAFSGWG TNEGLIIDIL GHRNAEQRNL DATA SEQUENCE IRKTYAETYG EDLLKALDKE LSNDFERLVL LWALDPAERD ALLANEATKR DATA SEQUENCE WTSSNQVLME IACTRSANQL LHARQAYHAR YKKSLEEDVA HHTTGDFHKL DATA SEQUENCE LLPLVSSYRY EGEEVNMTLA KTEAKLLHEK ISNKAYSDDD VIRVLATRSK DATA SEQUENCE AQINATLNHY KNEYGNDINK DLKADPKDEF LALLRSTVKC LVYPEKYFEK DATA SEQUENCE VLRLAINRRG TDEGALTRVV CTRAEVDLKV IADEYQRRNS VPLTRAIVKD DATA SEQUENCE THGDYEKLLL VLAGHVEN 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.407 175.328 0.131 0.000 0.993 4 H CA 0.000 56.113 56.048 0.109 0.000 1.023 4 H CB 0.000 29.800 29.762 0.064 0.000 1.292 5 H N 1.454 120.565 119.070 0.068 0.000 2.629 5 H HA 0.207 4.764 4.556 0.001 0.000 0.357 5 H C 0.820 176.206 175.328 0.097 0.000 1.121 5 H CA 1.290 57.321 56.048 -0.028 0.000 1.406 5 H CB 0.531 30.325 29.762 0.053 0.000 1.456 5 H HN 0.414 nan 8.280 nan 0.000 0.579 6 H N 1.965 120.693 119.070 -0.571 0.000 2.575 6 H HA 0.348 4.904 4.556 0.001 0.000 0.267 6 H C 0.373 175.512 175.328 -0.316 0.000 0.966 6 H CA 0.003 55.830 56.048 -0.369 0.000 1.165 6 H CB 0.689 30.269 29.762 -0.304 0.000 1.433 6 H HN 0.519 nan 8.280 nan 0.000 0.544 7 A N 0.962 123.591 122.820 -0.318 0.000 2.279 7 A HA 0.252 4.572 4.320 0.001 0.000 0.303 7 A C 1.357 178.982 177.584 0.068 0.000 1.108 7 A CA -0.112 51.900 52.037 -0.043 0.000 0.830 7 A CB 0.515 19.572 19.000 0.096 0.000 1.106 7 A HN 0.353 nan 8.150 nan 0.000 0.493 8 T N -0.424 114.161 114.554 0.053 0.000 3.014 8 T HA 0.175 4.525 4.350 0.001 0.000 0.250 8 T C 0.631 175.363 174.700 0.054 0.000 1.060 8 T CA 0.081 62.206 62.100 0.042 0.000 1.040 8 T CB -0.555 68.307 68.868 -0.010 0.000 0.971 8 T HN 0.583 nan 8.240 nan 0.000 0.497 9 L N 4.413 125.682 121.223 0.077 0.000 2.543 9 L HA 0.349 4.689 4.340 0.001 0.000 0.285 9 L C -0.031 176.926 176.870 0.145 0.000 1.236 9 L CA 0.690 55.587 54.840 0.096 0.000 0.871 9 L CB 0.209 42.397 42.059 0.215 0.000 1.121 9 L HN 0.465 nan 8.230 nan 0.000 0.501 10 T N 2.858 117.530 114.554 0.196 0.000 2.824 10 T HA 0.728 5.079 4.350 0.001 0.000 0.282 10 T C -0.505 174.345 174.700 0.250 0.000 0.993 10 T CA -0.819 61.393 62.100 0.188 0.000 0.967 10 T CB 1.317 70.269 68.868 0.139 0.000 0.960 10 T HN 0.467 nan 8.240 nan 0.000 0.441 11 V N 4.354 124.342 119.914 0.123 0.000 2.715 11 V HA 0.607 4.727 4.120 0.001 0.000 0.310 11 V C -1.898 174.201 176.094 0.008 0.000 1.054 11 V CA -2.005 60.355 62.300 0.100 0.000 0.928 11 V CB 1.660 33.541 31.823 0.095 0.000 1.007 11 V HN 0.921 nan 8.190 nan 0.000 0.437 12 P HA 0.132 nan 4.420 nan 0.000 0.271 12 P C 0.714 178.006 177.300 -0.014 0.000 1.216 12 P CA -0.002 63.074 63.100 -0.040 0.000 0.776 12 P CB 0.863 32.544 31.700 -0.031 0.000 0.881 13 T N 0.484 115.025 114.554 -0.021 0.000 2.803 13 T HA -0.048 4.303 4.350 0.001 0.000 0.269 13 T C 0.729 175.426 174.700 -0.006 0.000 1.052 13 T CA 1.497 63.589 62.100 -0.013 0.000 1.136 13 T CB -0.323 68.536 68.868 -0.016 0.000 0.864 13 T HN 0.531 nan 8.240 nan 0.000 0.467 14 T N 2.197 116.748 114.554 -0.005 0.000 2.797 14 T HA 0.565 4.916 4.350 0.001 0.000 0.279 14 T C -0.586 174.120 174.700 0.010 0.000 0.991 14 T CA -0.622 61.479 62.100 0.002 0.000 0.979 14 T CB 2.091 70.960 68.868 0.000 0.000 0.943 14 T HN -0.131 nan 8.240 nan 0.000 0.444 15 V N 5.736 125.660 119.914 0.017 0.000 2.384 15 V HA 0.408 4.528 4.120 0.001 0.000 0.287 15 V C -1.702 174.409 176.094 0.028 0.000 1.020 15 V CA -1.834 60.483 62.300 0.028 0.000 0.850 15 V CB 0.945 32.788 31.823 0.033 0.000 0.987 15 V HN 0.790 nan 8.190 nan 0.000 0.436 16 P HA 0.124 nan 4.420 nan 0.000 0.268 16 P C 0.089 177.411 177.300 0.036 0.000 1.208 16 P CA -0.076 63.045 63.100 0.035 0.000 0.777 16 P CB 0.554 32.279 31.700 0.042 0.000 0.875 17 S N 0.569 116.288 115.700 0.031 0.000 2.549 17 S HA -0.022 4.448 4.470 0.001 0.000 0.286 17 S C 1.344 175.969 174.600 0.041 0.000 1.314 17 S CA -0.508 57.709 58.200 0.030 0.000 1.062 17 S CB 0.726 63.939 63.200 0.022 0.000 0.865 17 S HN 0.397 nan 8.310 nan 0.000 0.498 18 V N 3.211 123.149 119.914 0.040 0.000 2.370 18 V HA -0.243 3.877 4.120 0.001 0.000 0.252 18 V C 2.629 178.763 176.094 0.066 0.000 1.068 18 V CA 2.804 65.136 62.300 0.054 0.000 1.061 18 V CB -1.351 30.498 31.823 0.044 0.000 0.656 18 V HN 1.154 nan 8.190 nan 0.000 0.455 19 S N -0.943 114.783 115.700 0.043 0.000 2.383 19 S HA -0.296 4.175 4.470 0.001 0.000 0.229 19 S C 1.953 176.592 174.600 0.065 0.000 1.030 19 S CA 1.841 60.064 58.200 0.038 0.000 1.002 19 S CB -0.560 62.645 63.200 0.008 0.000 0.829 19 S HN 0.834 nan 8.310 nan 0.000 0.467 20 E N 1.262 121.497 120.200 0.059 0.000 2.046 20 E HA -0.177 4.173 4.350 0.001 0.000 0.190 20 E C 1.433 178.085 176.600 0.086 0.000 0.982 20 E CA 1.283 57.721 56.400 0.063 0.000 0.800 20 E CB -0.189 29.540 29.700 0.047 0.000 0.756 20 E HN 0.420 nan 8.360 nan 0.000 0.449 21 D N 0.245 120.700 120.400 0.092 0.000 2.116 21 D HA -0.181 4.459 4.640 0.001 0.000 0.193 21 D C 2.040 178.432 176.300 0.152 0.000 0.998 21 D CA 1.181 55.246 54.000 0.109 0.000 0.836 21 D CB -0.595 40.267 40.800 0.103 0.000 0.951 21 D HN 0.281 nan 8.370 nan 0.000 0.449 22 C N 0.713 120.133 119.300 0.201 0.000 2.413 22 C HA -0.136 4.324 4.460 0.001 0.000 0.276 22 C C 2.965 178.146 174.990 0.319 0.000 1.248 22 C CA 1.485 60.714 59.018 0.352 0.000 1.742 22 C CB -1.239 26.724 27.740 0.372 0.000 2.017 22 C HN 0.568 nan 8.230 nan 0.000 0.481 23 E N 0.001 120.327 120.200 0.210 0.000 2.051 23 E HA -0.244 4.106 4.350 0.001 0.000 0.192 23 E C 1.929 178.566 176.600 0.061 0.000 0.991 23 E CA 1.443 57.928 56.400 0.142 0.000 0.799 23 E CB -0.673 29.088 29.700 0.101 0.000 0.748 23 E HN 0.708 nan 8.360 nan 0.000 0.449 24 Q N -0.345 119.496 119.800 0.068 0.000 2.079 24 Q HA 0.018 4.358 4.340 0.001 0.000 0.200 24 Q C 2.581 178.600 176.000 0.031 0.000 0.974 24 Q CA 1.136 56.964 55.803 0.042 0.000 0.840 24 Q CB -0.191 28.582 28.738 0.059 0.000 0.898 24 Q HN 0.592 nan 8.270 nan 0.000 0.430 25 L N 0.247 121.517 121.223 0.077 0.000 2.017 25 L HA -0.198 4.142 4.340 0.001 0.000 0.208 25 L C 2.739 179.557 176.870 -0.087 0.000 1.073 25 L CA 1.506 56.400 54.840 0.089 0.000 0.745 25 L CB -0.455 41.691 42.059 0.144 0.000 0.894 25 L HN 0.187 nan 8.230 nan 0.000 0.432 26 R N 0.770 121.193 120.500 -0.128 0.000 2.105 26 R HA -0.232 4.108 4.340 0.001 0.000 0.239 26 R C 2.300 178.188 176.300 -0.687 0.000 1.135 26 R CA 1.766 57.512 56.100 -0.590 0.000 0.967 26 R CB -0.230 29.698 30.300 -0.620 0.000 0.861 26 R HN 0.198 nan 8.270 nan 0.000 0.442 27 K N -0.026 120.176 120.400 -0.330 0.000 2.097 27 K HA -0.065 4.255 4.320 0.001 0.000 0.205 27 K C 1.826 178.318 176.600 -0.179 0.000 1.050 27 K CA 1.254 57.408 56.287 -0.222 0.000 0.938 27 K CB -0.188 32.252 32.500 -0.099 0.000 0.718 27 K HN 0.314 nan 8.250 nan 0.000 0.442 28 A N 0.806 123.555 122.820 -0.117 0.000 2.178 28 A HA -0.112 4.209 4.320 0.001 0.000 0.218 28 A C 1.098 178.754 177.584 0.121 0.000 1.157 28 A CA 1.106 53.160 52.037 0.029 0.000 0.689 28 A CB -0.501 18.571 19.000 0.121 0.000 0.787 28 A HN 0.562 nan 8.150 nan 0.000 0.465 29 F N -1.350 118.605 119.950 0.007 0.000 2.739 29 F HA 0.425 4.952 4.527 0.001 0.000 0.366 29 F C 0.165 175.948 175.800 -0.028 0.000 1.279 29 F CA -0.735 57.267 58.000 0.002 0.000 1.151 29 F CB -0.589 38.414 39.000 0.006 0.000 1.132 29 F HN 0.021 nan 8.300 nan 0.000 0.511 30 S N -0.392 115.189 115.700 -0.198 0.000 2.669 30 S HA 0.833 5.303 4.470 0.001 0.000 0.270 30 S C 0.841 175.374 174.600 -0.111 0.000 1.225 30 S CA -0.077 58.004 58.200 -0.199 0.000 0.991 30 S CB 0.974 64.035 63.200 -0.232 0.000 0.987 30 S HN 1.451 nan 8.310 nan 0.000 0.552 31 G N 0.448 109.129 108.800 -0.198 0.000 2.582 31 G HA2 -0.246 3.714 3.960 0.001 0.000 0.288 31 G HA3 -0.246 3.714 3.960 0.001 0.000 0.288 31 G C -0.828 173.886 174.900 -0.310 0.000 1.247 31 G CA 0.392 45.299 45.100 -0.322 0.000 0.972 31 G HN 1.081 nan 8.290 nan 0.000 0.557 32 W N 0.655 121.970 121.300 0.025 0.000 2.520 32 W HA 0.664 5.325 4.660 0.001 0.000 0.323 32 W C 0.646 177.186 176.519 0.035 0.000 1.062 32 W CA 0.193 57.557 57.345 0.032 0.000 1.215 32 W CB 1.034 30.507 29.460 0.022 0.000 1.340 32 W HN 2.163 nan 8.180 nan 0.000 0.516 33 G N 1.317 110.269 108.800 0.253 0.000 2.710 33 G HA2 0.290 4.250 3.960 0.001 0.000 0.668 33 G HA3 0.290 4.250 3.960 0.001 0.000 0.668 33 G C -0.519 174.469 174.900 0.147 0.000 1.320 33 G CA -0.516 44.685 45.100 0.169 0.000 0.860 33 G HN 1.206 nan 8.290 nan 0.000 0.538 34 T N -2.528 112.100 114.554 0.122 0.000 2.896 34 T HA 0.669 5.019 4.350 0.001 0.000 0.297 34 T C -0.330 174.429 174.700 0.099 0.000 1.108 34 T CA -0.277 61.905 62.100 0.136 0.000 1.004 34 T CB 2.208 71.168 68.868 0.153 0.000 1.159 34 T HN 1.072 nan 8.240 nan 0.000 0.499 35 N N 0.336 119.102 118.700 0.109 0.000 2.800 35 N HA 0.239 4.979 4.740 0.001 0.000 0.240 35 N C 0.413 175.976 175.510 0.088 0.000 1.096 35 N CA -0.421 52.674 53.050 0.074 0.000 0.877 35 N CB 0.762 39.287 38.487 0.064 0.000 1.138 35 N HN 0.601 nan 8.380 nan 0.000 0.509 36 E N 1.314 121.541 120.200 0.045 0.000 2.150 36 E HA -0.072 4.279 4.350 0.001 0.000 0.193 36 E C 1.967 178.582 176.600 0.025 0.000 0.985 36 E CA 1.140 57.555 56.400 0.025 0.000 0.814 36 E CB -0.010 29.534 29.700 -0.261 0.000 0.752 36 E HN 0.743 nan 8.360 nan 0.000 0.466 37 G N 0.629 109.428 108.800 -0.002 0.000 2.422 37 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 37 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 37 G C 1.479 176.415 174.900 0.061 0.000 1.146 37 G CA 0.613 45.721 45.100 0.014 0.000 0.769 37 G HN 0.199 nan 8.290 nan 0.000 0.547 38 L N 0.697 121.963 121.223 0.073 0.000 2.072 38 L HA 0.177 4.517 4.340 0.001 0.000 0.205 38 L C 2.677 179.617 176.870 0.117 0.000 1.079 38 L CA 1.149 56.041 54.840 0.087 0.000 0.752 38 L CB -0.348 41.755 42.059 0.074 0.000 0.906 38 L HN 0.252 nan 8.230 nan 0.000 0.436 39 I N -0.893 119.767 120.570 0.150 0.000 2.226 39 I HA -0.334 3.837 4.170 0.001 0.000 0.245 39 I C 2.394 178.613 176.117 0.170 0.000 1.100 39 I CA 1.515 62.921 61.300 0.177 0.000 1.374 39 I CB -0.322 37.821 38.000 0.238 0.000 1.057 39 I HN 0.217 nan 8.210 nan 0.000 0.413 40 I N 0.365 121.048 120.570 0.189 0.000 2.226 40 I HA -0.318 3.852 4.170 0.001 0.000 0.245 40 I C 2.264 178.422 176.117 0.068 0.000 1.100 40 I CA 1.461 62.841 61.300 0.133 0.000 1.374 40 I CB -0.484 37.583 38.000 0.111 0.000 1.057 40 I HN 0.289 nan 8.210 nan 0.000 0.413 41 D N 0.851 121.318 120.400 0.111 0.000 2.117 41 D HA -0.138 4.502 4.640 0.001 0.000 0.197 41 D C 2.241 178.663 176.300 0.204 0.000 0.987 41 D CA 1.415 55.519 54.000 0.173 0.000 0.829 41 D CB 0.180 41.064 40.800 0.140 0.000 0.961 41 D HN 0.318 nan 8.370 nan 0.000 0.460 42 I N 0.563 121.223 120.570 0.151 0.000 2.185 42 I HA -0.197 3.973 4.170 0.001 0.000 0.235 42 I C 2.543 178.755 176.117 0.158 0.000 1.069 42 I CA 0.448 61.837 61.300 0.149 0.000 1.354 42 I CB -0.253 37.821 38.000 0.123 0.000 1.093 42 I HN -0.064 nan 8.210 nan 0.000 0.411 43 L N 0.700 122.011 121.223 0.147 0.000 2.079 43 L HA -0.146 4.194 4.340 0.001 0.000 0.210 43 L C 2.466 179.514 176.870 0.297 0.000 1.081 43 L CA 1.501 56.464 54.840 0.204 0.000 0.752 43 L CB -1.178 40.993 42.059 0.187 0.000 0.896 43 L HN 0.384 nan 8.230 nan 0.000 0.433 44 G N -1.985 106.839 108.800 0.040 0.000 2.679 44 G HA2 -0.147 3.813 3.960 0.001 0.000 0.212 44 G HA3 -0.147 3.813 3.960 0.001 0.000 0.212 44 G C 0.853 175.498 174.900 -0.424 0.000 1.137 44 G CA 0.209 45.132 45.100 -0.295 0.000 0.787 44 G HN 0.429 nan 8.290 nan 0.000 0.534 45 H N -0.116 119.036 119.070 0.138 0.000 2.651 45 H HA 0.326 4.883 4.556 0.001 0.000 0.241 45 H C -0.020 175.396 175.328 0.146 0.000 1.225 45 H CA -0.289 55.830 56.048 0.118 0.000 0.942 45 H CB 0.577 30.380 29.762 0.068 0.000 1.996 45 H HN 0.090 nan 8.280 nan 0.000 0.600 46 R N 1.578 122.248 120.500 0.285 0.000 2.628 46 R HA 0.197 4.537 4.340 0.001 0.000 0.288 46 R C 0.109 176.522 176.300 0.189 0.000 0.980 46 R CA -0.801 55.418 56.100 0.199 0.000 0.891 46 R CB 1.971 32.358 30.300 0.145 0.000 1.188 46 R HN 0.354 nan 8.270 nan 0.000 0.450 47 N N 0.715 119.483 118.700 0.114 0.000 2.364 47 N HA 0.156 4.897 4.740 0.001 0.000 0.264 47 N C 0.967 176.452 175.510 -0.042 0.000 1.263 47 N CA -0.025 53.062 53.050 0.062 0.000 0.959 47 N CB 0.278 38.801 38.487 0.060 0.000 1.204 47 N HN 0.474 nan 8.380 nan 0.000 0.550 48 A N -0.039 122.726 122.820 -0.091 0.000 1.892 48 A HA -0.243 4.078 4.320 0.001 0.000 0.218 48 A C 1.838 179.370 177.584 -0.087 0.000 1.188 48 A CA 1.792 53.745 52.037 -0.139 0.000 0.631 48 A CB -1.053 17.872 19.000 -0.125 0.000 0.822 48 A HN 0.834 nan 8.150 nan 0.000 0.447 49 E N -0.394 119.777 120.200 -0.048 0.000 2.058 49 E HA -0.281 4.069 4.350 0.001 0.000 0.194 49 E C 2.279 178.864 176.600 -0.024 0.000 0.997 49 E CA 1.584 57.963 56.400 -0.034 0.000 0.801 49 E CB -0.344 29.346 29.700 -0.017 0.000 0.746 49 E HN 0.785 nan 8.360 nan 0.000 0.450 50 Q N 0.518 120.312 119.800 -0.009 0.000 2.096 50 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 50 Q C 2.269 178.267 176.000 -0.003 0.000 0.982 50 Q CA 1.248 57.056 55.803 0.008 0.000 0.850 50 Q CB -0.126 28.632 28.738 0.033 0.000 0.901 50 Q HN 0.197 nan 8.270 nan 0.000 0.422 51 R N 0.362 120.841 120.500 -0.034 0.000 2.096 51 R HA -0.073 4.267 4.340 0.001 0.000 0.235 51 R C 1.879 178.144 176.300 -0.058 0.000 1.127 51 R CA 1.171 57.235 56.100 -0.061 0.000 0.968 51 R CB -0.266 29.941 30.300 -0.154 0.000 0.861 51 R HN 0.311 nan 8.270 nan 0.000 0.440 52 N N 1.137 119.799 118.700 -0.064 0.000 2.142 52 N HA -0.141 4.600 4.740 0.001 0.000 0.186 52 N C 1.836 177.334 175.510 -0.019 0.000 1.023 52 N CA 0.827 53.847 53.050 -0.051 0.000 0.852 52 N CB -0.259 38.193 38.487 -0.058 0.000 0.998 52 N HN 0.186 nan 8.380 nan 0.000 0.424 53 L N 0.843 122.061 121.223 -0.009 0.000 2.046 53 L HA -0.094 4.246 4.340 0.001 0.000 0.208 53 L C 2.041 178.931 176.870 0.033 0.000 1.077 53 L CA 1.020 55.865 54.840 0.009 0.000 0.747 53 L CB -0.269 41.796 42.059 0.010 0.000 0.896 53 L HN 0.101 nan 8.230 nan 0.000 0.432 54 I N -0.337 120.256 120.570 0.039 0.000 2.163 54 I HA -0.382 3.789 4.170 0.001 0.000 0.243 54 I C 2.722 178.903 176.117 0.106 0.000 1.085 54 I CA 1.468 62.813 61.300 0.076 0.000 1.347 54 I CB -0.229 37.809 38.000 0.063 0.000 1.044 54 I HN 0.242 nan 8.210 nan 0.000 0.408 55 R N 0.388 120.921 120.500 0.054 0.000 2.081 55 R HA -0.214 4.127 4.340 0.001 0.000 0.235 55 R C 2.356 178.723 176.300 0.112 0.000 1.131 55 R CA 1.494 57.633 56.100 0.065 0.000 0.960 55 R CB -0.305 29.993 30.300 -0.003 0.000 0.856 55 R HN 0.319 nan 8.270 nan 0.000 0.436 56 K N 0.160 120.599 120.400 0.065 0.000 2.025 56 K HA -0.102 4.218 4.320 0.001 0.000 0.207 56 K C 1.719 178.354 176.600 0.060 0.000 1.049 56 K CA 1.803 58.120 56.287 0.050 0.000 0.933 56 K CB 0.003 32.513 32.500 0.018 0.000 0.714 56 K HN 0.055 nan 8.250 nan 0.000 0.438 57 T N 0.397 114.990 114.554 0.065 0.000 2.788 57 T HA -0.175 4.175 4.350 0.001 0.000 0.268 57 T C 1.455 176.184 174.700 0.047 0.000 1.044 57 T CA 1.383 63.506 62.100 0.038 0.000 1.139 57 T CB -0.416 68.479 68.868 0.044 0.000 0.867 57 T HN 0.331 nan 8.240 nan 0.000 0.454 58 Y N 1.954 122.277 120.300 0.039 0.000 2.089 58 Y HA -0.059 4.492 4.550 0.000 0.000 0.282 58 Y C 2.614 178.573 175.900 0.098 0.000 1.139 58 Y CA 1.207 59.383 58.100 0.126 0.000 1.123 58 Y CB -0.734 37.836 38.460 0.183 0.000 0.980 58 Y HN 0.178 nan 8.280 nan 0.000 0.493 59 A N -0.114 122.850 122.820 0.239 0.000 1.978 59 A HA -0.216 4.105 4.320 0.001 0.000 0.220 59 A C 2.052 179.633 177.584 -0.005 0.000 1.170 59 A CA 1.991 54.107 52.037 0.132 0.000 0.636 59 A CB -0.684 18.393 19.000 0.127 0.000 0.810 59 A HN 0.664 nan 8.150 nan 0.000 0.448 60 E N -1.022 119.152 120.200 -0.043 0.000 2.028 60 E HA -0.105 4.246 4.350 0.001 0.000 0.190 60 E C 2.160 178.647 176.600 -0.189 0.000 0.984 60 E CA 1.588 57.934 56.400 -0.089 0.000 0.800 60 E CB -0.245 29.409 29.700 -0.077 0.000 0.758 60 E HN 0.590 nan 8.360 nan 0.000 0.448 61 T N 0.048 114.406 114.554 -0.327 0.000 2.674 61 T HA -0.155 4.195 4.350 0.001 0.000 0.265 61 T C 1.315 175.583 174.700 -0.720 0.000 1.039 61 T CA 1.362 63.095 62.100 -0.612 0.000 1.150 61 T CB -0.290 67.972 68.868 -1.011 0.000 0.864 61 T HN 0.252 nan 8.240 nan 0.000 0.427 62 Y N 0.121 120.241 120.300 -0.301 0.000 2.458 62 Y HA 0.413 4.963 4.550 0.001 0.000 0.256 62 Y C 1.920 177.730 175.900 -0.151 0.000 1.159 62 Y CA -0.255 57.672 58.100 -0.289 0.000 1.261 62 Y CB 0.207 38.341 38.460 -0.544 0.000 1.119 62 Y HN 0.330 nan 8.280 nan 0.000 0.524 63 G N 1.180 109.968 108.800 -0.020 0.000 2.166 63 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 63 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 63 G C 0.027 174.970 174.900 0.072 0.000 0.986 63 G CA 0.710 45.822 45.100 0.020 0.000 0.683 63 G HN 0.465 nan 8.290 nan 0.000 0.527 64 E N 0.028 120.309 120.200 0.135 0.000 2.317 64 E HA 0.443 4.793 4.350 0.001 0.000 0.270 64 E C -1.389 175.392 176.600 0.303 0.000 0.885 64 E CA -0.989 55.531 56.400 0.199 0.000 0.760 64 E CB 1.354 31.199 29.700 0.242 0.000 1.227 64 E HN -0.006 nan 8.360 nan 0.000 0.434 65 D N 4.564 125.081 120.400 0.196 0.000 2.343 65 D HA -0.001 4.640 4.640 0.001 0.000 0.255 65 D C 1.099 177.464 176.300 0.109 0.000 1.187 65 D CA -0.104 53.986 54.000 0.150 0.000 0.875 65 D CB 1.052 41.884 40.800 0.054 0.000 1.136 65 D HN 0.576 nan 8.370 nan 0.000 0.469 66 L N 4.441 125.684 121.223 0.034 0.000 2.012 66 L HA -0.210 4.131 4.340 0.001 0.000 0.210 66 L C 1.962 178.671 176.870 -0.269 0.000 1.073 66 L CA 1.280 55.906 54.840 -0.355 0.000 0.748 66 L CB -0.122 41.589 42.059 -0.581 0.000 0.891 66 L HN 0.574 nan 8.230 nan 0.000 0.431 67 L N -0.551 120.570 121.223 -0.171 0.000 2.141 67 L HA -0.230 4.111 4.340 0.001 0.000 0.209 67 L C 2.548 179.324 176.870 -0.157 0.000 1.094 67 L CA 0.939 55.681 54.840 -0.162 0.000 0.763 67 L CB -0.470 41.519 42.059 -0.116 0.000 0.908 67 L HN 0.189 nan 8.230 nan 0.000 0.437 68 K N 0.405 120.737 120.400 -0.113 0.000 2.057 68 K HA -0.057 4.263 4.320 0.001 0.000 0.206 68 K C 2.175 178.692 176.600 -0.138 0.000 1.050 68 K CA 1.371 57.602 56.287 -0.092 0.000 0.935 68 K CB -0.520 31.955 32.500 -0.040 0.000 0.715 68 K HN 0.230 nan 8.250 nan 0.000 0.439 69 A N 0.806 123.521 122.820 -0.175 0.000 1.865 69 A HA -0.191 4.129 4.320 0.001 0.000 0.217 69 A C 2.166 179.447 177.584 -0.506 0.000 1.191 69 A CA 1.730 53.585 52.037 -0.303 0.000 0.623 69 A CB -0.942 17.852 19.000 -0.344 0.000 0.826 69 A HN 0.248 nan 8.150 nan 0.000 0.444 70 L N -0.631 120.250 121.223 -0.571 0.000 2.081 70 L HA -0.254 4.086 4.340 0.001 0.000 0.212 70 L C 2.364 179.072 176.870 -0.270 0.000 1.080 70 L CA 1.953 56.504 54.840 -0.482 0.000 0.754 70 L CB -0.644 41.202 42.059 -0.355 0.000 0.893 70 L HN 0.553 nan 8.230 nan 0.000 0.433 71 D N -0.262 120.018 120.400 -0.200 0.000 2.264 71 D HA -0.170 4.470 4.640 0.001 0.000 0.208 71 D C 1.947 178.190 176.300 -0.095 0.000 0.966 71 D CA 0.886 54.813 54.000 -0.122 0.000 0.864 71 D CB 0.231 40.977 40.800 -0.091 0.000 0.933 71 D HN -0.051 nan 8.370 nan 0.000 0.499 72 K N -0.045 120.284 120.400 -0.119 0.000 2.400 72 K HA 0.113 4.434 4.320 0.001 0.000 0.194 72 K C 1.415 177.979 176.600 -0.060 0.000 1.033 72 K CA 0.498 56.740 56.287 -0.074 0.000 1.021 72 K CB 0.345 32.805 32.500 -0.066 0.000 0.808 72 K HN 0.177 nan 8.250 nan 0.000 0.505 73 E N -0.584 119.557 120.200 -0.098 0.000 2.330 73 E HA 0.151 4.501 4.350 0.001 0.000 0.200 73 E C 0.314 176.924 176.600 0.016 0.000 0.922 73 E CA 0.091 56.466 56.400 -0.041 0.000 0.935 73 E CB 0.500 30.146 29.700 -0.089 0.000 0.917 73 E HN 0.154 nan 8.360 nan 0.000 0.491 74 L N 1.879 123.108 121.223 0.010 0.000 2.439 74 L HA 0.201 4.541 4.340 0.001 0.000 0.259 74 L C 0.892 177.830 176.870 0.114 0.000 1.129 74 L CA -0.632 54.270 54.840 0.103 0.000 0.803 74 L CB 0.957 43.087 42.059 0.119 0.000 1.161 74 L HN -0.030 nan 8.230 nan 0.000 0.462 75 S N -0.164 115.647 115.700 0.184 0.000 2.579 75 S HA 0.006 4.477 4.470 0.001 0.000 0.275 75 S C 0.820 175.505 174.600 0.142 0.000 1.345 75 S CA -0.484 57.798 58.200 0.137 0.000 1.031 75 S CB 0.896 64.166 63.200 0.118 0.000 0.892 75 S HN 0.764 nan 8.310 nan 0.000 0.529 76 N N 1.648 120.400 118.700 0.088 0.000 2.002 76 N HA -0.226 4.514 4.740 0.001 0.000 0.199 76 N C 0.863 176.430 175.510 0.095 0.000 1.060 76 N CA 2.338 55.430 53.050 0.070 0.000 0.867 76 N CB -0.520 37.992 38.487 0.042 0.000 1.069 76 N HN 0.743 nan 8.380 nan 0.000 0.430 77 D N 0.120 120.578 120.400 0.098 0.000 2.123 77 D HA -0.168 4.473 4.640 0.001 0.000 0.196 77 D C 1.718 178.215 176.300 0.329 0.000 0.992 77 D CA 0.760 54.831 54.000 0.119 0.000 0.833 77 D CB -0.727 40.046 40.800 -0.045 0.000 0.954 77 D HN 0.394 nan 8.370 nan 0.000 0.455 78 F N 1.574 121.631 119.950 0.179 0.000 2.102 78 F HA -0.254 4.274 4.527 0.001 0.000 0.298 78 F C 2.415 178.273 175.800 0.097 0.000 1.105 78 F CA 1.664 59.764 58.000 0.167 0.000 1.239 78 F CB 0.146 39.199 39.000 0.088 0.000 0.991 78 F HN -0.156 nan 8.300 nan 0.000 0.474 79 E N 0.981 121.143 120.200 -0.063 0.000 2.085 79 E HA -0.290 4.060 4.350 0.001 0.000 0.194 79 E C 2.112 178.629 176.600 -0.138 0.000 0.994 79 E CA 1.602 57.888 56.400 -0.190 0.000 0.801 79 E CB -0.415 29.251 29.700 -0.056 0.000 0.743 79 E HN 0.291 nan 8.360 nan 0.000 0.453 80 R N 0.330 120.816 120.500 -0.022 0.000 2.096 80 R HA 0.024 4.364 4.340 0.001 0.000 0.235 80 R C 2.347 178.659 176.300 0.020 0.000 1.127 80 R CA 1.485 57.596 56.100 0.018 0.000 0.968 80 R CB -0.810 29.533 30.300 0.071 0.000 0.861 80 R HN 0.437 nan 8.270 nan 0.000 0.440 81 L N -0.385 120.850 121.223 0.021 0.000 2.044 81 L HA -0.099 4.241 4.340 0.001 0.000 0.205 81 L C 2.006 178.831 176.870 -0.074 0.000 1.075 81 L CA 1.297 56.126 54.840 -0.019 0.000 0.747 81 L CB -0.326 41.664 42.059 -0.115 0.000 0.903 81 L HN 0.118 nan 8.230 nan 0.000 0.435 82 V N 0.314 120.076 119.914 -0.255 0.000 2.287 82 V HA -0.335 3.786 4.120 0.001 0.000 0.248 82 V C 2.450 178.496 176.094 -0.081 0.000 1.053 82 V CA 1.801 63.957 62.300 -0.240 0.000 1.027 82 V CB -0.562 30.941 31.823 -0.534 0.000 0.646 82 V HN 0.444 nan 8.190 nan 0.000 0.447 83 L N -0.329 120.830 121.223 -0.106 0.000 2.044 83 L HA -0.098 4.242 4.340 0.001 0.000 0.205 83 L C 2.350 179.203 176.870 -0.028 0.000 1.075 83 L CA 2.125 56.922 54.840 -0.072 0.000 0.747 83 L CB -0.747 41.269 42.059 -0.073 0.000 0.903 83 L HN 0.354 nan 8.230 nan 0.000 0.435 84 L N -0.150 121.082 121.223 0.015 0.000 2.083 84 L HA -0.235 4.105 4.340 0.001 0.000 0.209 84 L C 2.467 179.378 176.870 0.068 0.000 1.083 84 L CA 1.831 56.697 54.840 0.043 0.000 0.752 84 L CB -0.763 41.340 42.059 0.072 0.000 0.899 84 L HN 0.521 nan 8.230 nan 0.000 0.433 85 W N 0.071 121.325 121.300 -0.076 0.000 2.407 85 W HA -0.175 4.485 4.660 0.001 0.000 0.305 85 W C 2.091 178.569 176.519 -0.068 0.000 1.196 85 W CA 1.321 58.620 57.345 -0.077 0.000 1.311 85 W CB -0.211 29.185 29.460 -0.107 0.000 1.135 85 W HN 0.293 nan 8.180 nan 0.000 0.514 86 A N 1.620 124.271 122.820 -0.282 0.000 1.940 86 A HA -0.083 4.238 4.320 0.001 0.000 0.219 86 A C 1.411 178.767 177.584 -0.379 0.000 1.176 86 A CA 0.879 52.673 52.037 -0.404 0.000 0.631 86 A CB -1.166 17.737 19.000 -0.162 0.000 0.814 86 A HN 0.270 nan 8.150 nan 0.000 0.446 87 L N 0.868 121.936 121.223 -0.259 0.000 2.529 87 L HA -0.038 4.303 4.340 0.001 0.000 0.287 87 L C 0.716 177.445 176.870 -0.235 0.000 1.241 87 L CA -0.182 54.542 54.840 -0.193 0.000 0.857 87 L CB 0.099 42.089 42.059 -0.115 0.000 1.113 87 L HN 0.434 nan 8.230 nan 0.000 0.504 88 D N 3.355 123.653 120.400 -0.169 0.000 2.443 88 D HA 0.010 4.650 4.640 0.001 0.000 0.239 88 D C -1.740 174.485 176.300 -0.125 0.000 1.136 88 D CA -1.264 52.641 54.000 -0.158 0.000 0.879 88 D CB 1.670 42.403 40.800 -0.111 0.000 1.195 88 D HN 0.242 nan 8.370 nan 0.000 0.443 89 P HA -0.167 nan 4.420 nan 0.000 0.217 89 P C 0.800 178.098 177.300 -0.004 0.000 1.148 89 P CA 1.761 64.827 63.100 -0.057 0.000 0.834 89 P CB 0.140 31.819 31.700 -0.035 0.000 0.783 90 A N -0.310 122.511 122.820 0.001 0.000 1.897 90 A HA -0.198 4.122 4.320 0.001 0.000 0.215 90 A C 2.128 179.738 177.584 0.044 0.000 1.181 90 A CA 1.470 53.534 52.037 0.046 0.000 0.620 90 A CB -1.038 17.988 19.000 0.044 0.000 0.821 90 A HN 0.172 nan 8.150 nan 0.000 0.443 91 E N -0.621 119.579 120.200 0.001 0.000 2.077 91 E HA -0.198 4.152 4.350 0.001 0.000 0.193 91 E C 2.276 178.891 176.600 0.025 0.000 0.989 91 E CA 1.084 57.483 56.400 -0.002 0.000 0.800 91 E CB -0.195 29.477 29.700 -0.046 0.000 0.746 91 E HN 0.598 nan 8.360 nan 0.000 0.452 92 R N 1.092 121.596 120.500 0.007 0.000 2.080 92 R HA -0.204 4.137 4.340 0.001 0.000 0.236 92 R C 1.611 177.959 176.300 0.079 0.000 1.137 92 R CA 2.087 58.203 56.100 0.027 0.000 0.943 92 R CB -0.096 30.205 30.300 0.001 0.000 0.846 92 R HN 0.070 nan 8.270 nan 0.000 0.431 93 D N 0.243 120.696 120.400 0.089 0.000 2.092 93 D HA -0.154 4.486 4.640 0.001 0.000 0.193 93 D C 1.823 178.234 176.300 0.184 0.000 0.994 93 D CA 1.734 55.808 54.000 0.123 0.000 0.828 93 D CB -0.530 40.336 40.800 0.110 0.000 0.963 93 D HN 0.406 nan 8.370 nan 0.000 0.450 94 A N 0.842 123.793 122.820 0.219 0.000 1.884 94 A HA -0.232 4.089 4.320 0.001 0.000 0.219 94 A C 2.219 180.006 177.584 0.338 0.000 1.197 94 A CA 1.923 54.185 52.037 0.375 0.000 0.637 94 A CB -1.031 18.139 19.000 0.283 0.000 0.827 94 A HN 0.308 nan 8.150 nan 0.000 0.450 95 L N -0.478 120.881 121.223 0.226 0.000 2.046 95 L HA -0.102 4.238 4.340 0.001 0.000 0.208 95 L C 2.274 179.245 176.870 0.168 0.000 1.077 95 L CA 1.781 56.746 54.840 0.208 0.000 0.747 95 L CB -0.438 41.702 42.059 0.135 0.000 0.896 95 L HN 0.414 nan 8.230 nan 0.000 0.432 96 L N -0.669 120.647 121.223 0.155 0.000 2.093 96 L HA -0.113 4.228 4.340 0.001 0.000 0.208 96 L C 2.648 179.611 176.870 0.155 0.000 1.085 96 L CA 1.018 55.944 54.840 0.143 0.000 0.755 96 L CB -0.855 41.282 42.059 0.129 0.000 0.904 96 L HN 0.376 nan 8.230 nan 0.000 0.435 97 A N 0.134 123.066 122.820 0.187 0.000 1.930 97 A HA -0.229 4.091 4.320 0.001 0.000 0.217 97 A C 2.036 179.738 177.584 0.197 0.000 1.175 97 A CA 1.966 54.112 52.037 0.182 0.000 0.627 97 A CB -0.635 18.476 19.000 0.185 0.000 0.815 97 A HN 0.462 nan 8.150 nan 0.000 0.443 98 N N -0.010 118.812 118.700 0.204 0.000 2.080 98 N HA -0.162 4.578 4.740 0.001 0.000 0.189 98 N C 1.621 177.107 175.510 -0.039 0.000 1.036 98 N CA 1.942 54.975 53.050 -0.028 0.000 0.846 98 N CB -0.315 37.820 38.487 -0.587 0.000 1.015 98 N HN 0.590 nan 8.380 nan 0.000 0.423 99 E N -0.388 119.837 120.200 0.043 0.000 2.130 99 E HA -0.176 4.174 4.350 0.001 0.000 0.196 99 E C 1.752 178.501 176.600 0.248 0.000 0.998 99 E CA 1.245 57.720 56.400 0.126 0.000 0.806 99 E CB -0.231 29.603 29.700 0.223 0.000 0.738 99 E HN 0.525 nan 8.360 nan 0.000 0.459 100 A N 0.772 123.727 122.820 0.225 0.000 2.121 100 A HA -0.131 4.189 4.320 0.001 0.000 0.218 100 A C 2.288 179.968 177.584 0.159 0.000 1.154 100 A CA 1.701 53.891 52.037 0.255 0.000 0.679 100 A CB -0.613 18.481 19.000 0.156 0.000 0.795 100 A HN 0.389 nan 8.150 nan 0.000 0.458 101 T N -2.618 111.961 114.554 0.041 0.000 3.067 101 T HA 0.156 4.506 4.350 0.001 0.000 0.257 101 T C 0.774 175.266 174.700 -0.346 0.000 1.105 101 T CA 0.131 62.197 62.100 -0.056 0.000 1.104 101 T CB -0.164 68.727 68.868 0.037 0.000 0.925 101 T HN 0.342 nan 8.240 nan 0.000 0.498 102 K N 1.865 122.042 120.400 -0.370 0.000 2.298 102 K HA 0.259 4.579 4.320 0.001 0.000 0.280 102 K C 0.919 177.040 176.600 -0.799 0.000 1.032 102 K CA -0.639 55.281 56.287 -0.612 0.000 0.958 102 K CB 0.506 32.655 32.500 -0.584 0.000 0.978 102 K HN 0.005 nan 8.250 nan 0.000 0.472 103 R N 1.863 121.962 120.500 -0.668 0.000 3.894 103 R HA -0.236 4.104 4.340 0.001 0.000 0.271 103 R C -1.070 175.076 176.300 -0.256 0.000 1.301 103 R CA 1.458 57.234 56.100 -0.540 0.000 0.951 103 R CB -0.587 29.287 30.300 -0.709 0.000 1.248 103 R HN 0.644 nan 8.270 nan 0.000 0.571 104 W N 0.597 121.836 121.300 -0.101 0.000 2.338 104 W HA 0.127 4.787 4.660 0.001 0.000 0.307 104 W C 1.149 177.621 176.519 -0.077 0.000 1.167 104 W CA -0.747 56.552 57.345 -0.076 0.000 1.208 104 W CB 1.018 30.439 29.460 -0.065 0.000 1.228 104 W HN -0.032 nan 8.180 nan 0.000 0.499 105 T N 2.711 117.391 114.554 0.210 0.000 2.492 105 T HA -0.151 4.199 4.350 0.001 0.000 0.208 105 T C 0.502 175.193 174.700 -0.014 0.000 1.111 105 T CA 0.275 62.400 62.100 0.042 0.000 3.905 105 T CB -0.975 67.879 68.868 -0.024 0.000 0.581 105 T HN 0.382 nan 8.240 nan 0.000 0.206 106 S N 3.055 118.771 115.700 0.026 0.000 2.887 106 S HA 0.193 4.663 4.470 0.001 0.000 0.337 106 S C 1.173 175.748 174.600 -0.041 0.000 1.209 106 S CA 0.338 58.558 58.200 0.032 0.000 1.186 106 S CB -0.257 62.991 63.200 0.080 0.000 0.925 106 S HN 1.133 nan 8.310 nan 0.000 0.522 107 S N 1.465 117.135 115.700 -0.050 0.000 4.610 107 S HA -0.064 4.406 4.470 0.001 0.000 0.048 107 S C -0.103 174.480 174.600 -0.029 0.000 0.857 107 S CA -0.637 57.510 58.200 -0.089 0.000 0.975 107 S CB -0.973 61.729 63.200 -0.830 0.000 0.441 107 S HN 0.546 nan 8.310 nan 0.000 0.797 108 N N 2.233 120.921 118.700 -0.020 0.000 2.058 108 N HA -0.070 4.670 4.740 0.001 0.000 0.272 108 N C 0.929 176.459 175.510 0.033 0.000 1.224 108 N CA 1.071 54.125 53.050 0.007 0.000 0.826 108 N CB 0.292 38.807 38.487 0.047 0.000 1.062 108 N HN 0.616 nan 8.380 nan 0.000 0.472 109 Q N 1.343 121.163 119.800 0.033 0.000 2.389 109 Q HA -0.009 4.331 4.340 0.001 0.000 0.204 109 Q C 1.674 177.714 176.000 0.067 0.000 0.944 109 Q CA 0.444 56.281 55.803 0.057 0.000 0.908 109 Q CB 0.345 29.131 28.738 0.081 0.000 1.002 109 Q HN 0.464 nan 8.270 nan 0.000 0.493 110 V N 1.074 121.029 119.914 0.068 0.000 2.407 110 V HA -0.252 3.869 4.120 0.001 0.000 0.248 110 V C 2.129 178.266 176.094 0.071 0.000 1.055 110 V CA 1.432 63.784 62.300 0.086 0.000 1.049 110 V CB -0.420 31.455 31.823 0.087 0.000 0.662 110 V HN 0.329 nan 8.190 nan 0.000 0.455 111 L N -0.937 120.321 121.223 0.058 0.000 2.056 111 L HA -0.167 4.174 4.340 0.001 0.000 0.207 111 L C 2.564 179.445 176.870 0.017 0.000 1.078 111 L CA 1.474 56.340 54.840 0.043 0.000 0.749 111 L CB -0.564 41.521 42.059 0.044 0.000 0.901 111 L HN 0.331 nan 8.230 nan 0.000 0.433 112 M N 0.260 119.865 119.600 0.008 0.000 2.086 112 M HA -0.250 4.231 4.480 0.001 0.000 0.261 112 M C 2.098 178.338 176.300 -0.100 0.000 1.067 112 M CA 1.927 57.202 55.300 -0.041 0.000 1.116 112 M CB -0.560 32.015 32.600 -0.041 0.000 1.348 112 M HN 0.297 nan 8.290 nan 0.000 0.407 113 E N 0.125 120.269 120.200 -0.093 0.000 2.038 113 E HA -0.208 4.143 4.350 0.001 0.000 0.195 113 E C 2.055 178.648 176.600 -0.011 0.000 1.000 113 E CA 1.900 58.222 56.400 -0.130 0.000 0.803 113 E CB -0.206 29.513 29.700 0.031 0.000 0.750 113 E HN 0.653 nan 8.360 nan 0.000 0.448 114 I N 0.732 121.327 120.570 0.043 0.000 2.226 114 I HA -0.245 3.925 4.170 0.001 0.000 0.245 114 I C 2.543 178.674 176.117 0.022 0.000 1.100 114 I CA 1.018 62.355 61.300 0.061 0.000 1.374 114 I CB -0.303 37.740 38.000 0.071 0.000 1.057 114 I HN 0.175 nan 8.210 nan 0.000 0.413 115 A N -0.417 122.399 122.820 -0.007 0.000 1.969 115 A HA -0.177 4.143 4.320 0.001 0.000 0.218 115 A C 2.236 179.795 177.584 -0.041 0.000 1.169 115 A CA 1.515 53.540 52.037 -0.020 0.000 0.635 115 A CB -0.898 18.087 19.000 -0.025 0.000 0.810 115 A HN 0.564 nan 8.150 nan 0.000 0.445 116 C N -0.856 118.399 119.300 -0.076 0.000 2.673 116 C HA 0.153 4.614 4.460 0.001 0.000 0.264 116 C C 2.121 177.055 174.990 -0.092 0.000 1.304 116 C CA 0.991 59.943 59.018 -0.110 0.000 1.727 116 C CB -0.883 26.747 27.740 -0.183 0.000 1.932 116 C HN 0.745 nan 8.230 nan 0.000 0.563 117 T N -2.923 111.613 114.554 -0.031 0.000 3.182 117 T HA 0.347 4.697 4.350 0.001 0.000 0.277 117 T C 0.056 174.800 174.700 0.074 0.000 1.013 117 T CA -0.158 61.975 62.100 0.054 0.000 0.900 117 T CB 0.235 69.240 68.868 0.228 0.000 1.098 117 T HN 0.155 nan 8.240 nan 0.000 0.543 118 R N 2.081 122.599 120.500 0.031 0.000 2.732 118 R HA 0.678 5.018 4.340 0.001 0.000 0.278 118 R C 0.276 176.570 176.300 -0.010 0.000 0.976 118 R CA -0.441 55.675 56.100 0.026 0.000 0.963 118 R CB 1.502 31.822 30.300 0.033 0.000 1.150 118 R HN 0.399 nan 8.270 nan 0.000 0.478 119 S N 0.622 116.313 115.700 -0.015 0.000 2.589 119 S HA 0.201 4.671 4.470 0.001 0.000 0.265 119 S C 1.247 175.796 174.600 -0.086 0.000 1.342 119 S CA -0.093 58.073 58.200 -0.057 0.000 1.005 119 S CB 1.163 64.334 63.200 -0.049 0.000 0.909 119 S HN 0.661 nan 8.310 nan 0.000 0.555 120 A N 1.802 124.518 122.820 -0.174 0.000 1.908 120 A HA -0.156 4.164 4.320 0.001 0.000 0.218 120 A C 2.106 179.632 177.584 -0.097 0.000 1.181 120 A CA 1.808 53.687 52.037 -0.263 0.000 0.627 120 A CB -1.176 17.408 19.000 -0.694 0.000 0.818 120 A HN 0.841 nan 8.150 nan 0.000 0.445 121 N N -0.411 118.222 118.700 -0.112 0.000 2.270 121 N HA -0.109 4.632 4.740 0.001 0.000 0.181 121 N C 1.887 177.267 175.510 -0.217 0.000 1.016 121 N CA 1.365 54.335 53.050 -0.133 0.000 0.870 121 N CB -0.353 38.055 38.487 -0.131 0.000 0.979 121 N HN 0.686 nan 8.380 nan 0.000 0.431 122 Q N -0.065 119.706 119.800 -0.048 0.000 2.123 122 Q HA -0.046 4.294 4.340 0.001 0.000 0.199 122 Q C 1.864 177.890 176.000 0.044 0.000 0.966 122 Q CA 0.637 56.468 55.803 0.046 0.000 0.845 122 Q CB -0.062 28.709 28.738 0.057 0.000 0.907 122 Q HN 0.176 nan 8.270 nan 0.000 0.439 123 L N 0.705 121.938 121.223 0.018 0.000 2.017 123 L HA -0.153 4.188 4.340 0.001 0.000 0.208 123 L C 2.040 178.929 176.870 0.031 0.000 1.073 123 L CA 1.439 56.298 54.840 0.032 0.000 0.745 123 L CB -0.754 41.321 42.059 0.027 0.000 0.894 123 L HN 0.243 nan 8.230 nan 0.000 0.432 124 L N -0.749 120.487 121.223 0.021 0.000 2.012 124 L HA -0.254 4.086 4.340 0.001 0.000 0.210 124 L C 2.581 179.457 176.870 0.010 0.000 1.073 124 L CA 1.907 56.734 54.840 -0.022 0.000 0.748 124 L CB -1.030 40.989 42.059 -0.068 0.000 0.891 124 L HN 0.404 nan 8.230 nan 0.000 0.431 125 H N -0.181 118.912 119.070 0.038 0.000 2.387 125 H HA -0.031 4.525 4.556 0.000 0.000 0.299 125 H C 2.200 177.540 175.328 0.020 0.000 1.099 125 H CA 1.279 57.340 56.048 0.022 0.000 1.315 125 H CB -0.707 29.072 29.762 0.028 0.000 1.380 125 H HN 0.548 nan 8.280 nan 0.000 0.513 126 A N 1.183 124.097 122.820 0.156 0.000 1.933 126 A HA -0.169 4.151 4.320 0.001 0.000 0.218 126 A C 2.511 180.163 177.584 0.114 0.000 1.175 126 A CA 1.317 53.431 52.037 0.128 0.000 0.628 126 A CB -0.347 18.720 19.000 0.112 0.000 0.814 126 A HN 0.312 nan 8.150 nan 0.000 0.444 127 R N -0.636 119.881 120.500 0.028 0.000 2.092 127 R HA -0.128 4.213 4.340 0.001 0.000 0.231 127 R C 2.405 178.574 176.300 -0.219 0.000 1.119 127 R CA 1.661 57.701 56.100 -0.099 0.000 0.970 127 R CB -0.260 29.933 30.300 -0.178 0.000 0.864 127 R HN 0.687 nan 8.270 nan 0.000 0.440 128 Q N -0.247 119.492 119.800 -0.102 0.000 2.123 128 Q HA -0.027 4.314 4.340 0.001 0.000 0.199 128 Q C 2.142 178.183 176.000 0.068 0.000 0.966 128 Q CA 1.334 57.111 55.803 -0.043 0.000 0.845 128 Q CB -0.001 28.776 28.738 0.064 0.000 0.907 128 Q HN 0.343 nan 8.270 nan 0.000 0.439 129 A N -0.046 122.823 122.820 0.082 0.000 1.969 129 A HA -0.191 4.129 4.320 0.001 0.000 0.218 129 A C 1.793 179.445 177.584 0.113 0.000 1.169 129 A CA 0.949 53.028 52.037 0.071 0.000 0.635 129 A CB -0.694 18.339 19.000 0.056 0.000 0.810 129 A HN 0.442 nan 8.150 nan 0.000 0.445 130 Y N 0.006 120.351 120.300 0.076 0.000 2.145 130 Y HA -0.280 4.270 4.550 0.001 0.000 0.286 130 Y C 2.441 178.484 175.900 0.239 0.000 1.145 130 Y CA 2.305 60.530 58.100 0.209 0.000 1.148 130 Y CB -0.441 38.122 38.460 0.172 0.000 0.981 130 Y HN 0.557 nan 8.280 nan 0.000 0.507 131 H N -1.443 117.806 119.070 0.298 0.000 2.251 131 H HA -0.256 4.301 4.556 0.000 0.000 0.294 131 H C 2.326 177.694 175.328 0.067 0.000 1.078 131 H CA 0.775 56.930 56.048 0.178 0.000 1.246 131 H CB -0.300 29.534 29.762 0.120 0.000 1.358 131 H HN 0.463 nan 8.280 nan 0.000 0.488 132 A N 0.901 123.819 122.820 0.164 0.000 1.917 132 A HA -0.265 4.055 4.320 0.001 0.000 0.219 132 A C 2.266 179.798 177.584 -0.088 0.000 1.182 132 A CA 2.114 54.167 52.037 0.027 0.000 0.633 132 A CB -0.552 18.453 19.000 0.007 0.000 0.819 132 A HN 0.392 nan 8.150 nan 0.000 0.448 133 R N -2.501 117.868 120.500 -0.218 0.000 2.112 133 R HA 0.017 4.358 4.340 0.001 0.000 0.216 133 R C 1.136 177.071 176.300 -0.608 0.000 1.080 133 R CA 1.229 57.024 56.100 -0.508 0.000 0.996 133 R CB -0.161 29.621 30.300 -0.864 0.000 0.902 133 R HN 0.580 nan 8.270 nan 0.000 0.449 134 Y N 0.638 120.864 120.300 -0.124 0.000 2.481 134 Y HA 0.309 4.860 4.550 0.000 0.000 0.247 134 Y C -0.081 175.825 175.900 0.011 0.000 1.151 134 Y CA -0.716 57.319 58.100 -0.109 0.000 1.238 134 Y CB 0.961 39.247 38.460 -0.290 0.000 1.179 134 Y HN -0.160 nan 8.280 nan 0.000 0.524 135 K N 1.348 121.824 120.400 0.125 0.000 3.012 135 K HA -0.237 4.084 4.320 0.001 0.000 0.259 135 K C -0.624 176.062 176.600 0.144 0.000 0.989 135 K CA 1.037 57.385 56.287 0.101 0.000 0.728 135 K CB -2.185 30.347 32.500 0.052 0.000 1.260 135 K HN 0.694 nan 8.250 nan 0.000 0.480 136 K N -2.691 117.870 120.400 0.268 0.000 2.571 136 K HA 0.535 4.856 4.320 0.001 0.000 0.289 136 K C -0.760 176.124 176.600 0.474 0.000 1.028 136 K CA -1.038 55.419 56.287 0.284 0.000 0.895 136 K CB 1.130 33.791 32.500 0.269 0.000 1.534 136 K HN -0.140 nan 8.250 nan 0.000 0.421 137 S N 0.603 116.499 115.700 0.327 0.000 2.541 137 S HA 0.179 4.649 4.470 0.001 0.000 0.283 137 S C 0.740 175.299 174.600 -0.067 0.000 1.196 137 S CA -0.795 57.566 58.200 0.269 0.000 1.062 137 S CB 1.235 64.559 63.200 0.207 0.000 1.009 137 S HN 0.634 nan 8.310 nan 0.000 0.502 138 L N 4.107 125.026 121.223 -0.507 0.000 2.013 138 L HA -0.156 4.184 4.340 0.001 0.000 0.212 138 L C 1.844 178.510 176.870 -0.339 0.000 1.073 138 L CA 2.147 56.439 54.840 -0.913 0.000 0.753 138 L CB -0.826 40.753 42.059 -0.800 0.000 0.890 138 L HN 0.721 nan 8.230 nan 0.000 0.432 139 E N 0.189 120.281 120.200 -0.180 0.000 2.130 139 E HA -0.274 4.076 4.350 0.001 0.000 0.196 139 E C 1.998 178.561 176.600 -0.061 0.000 0.998 139 E CA 1.728 58.069 56.400 -0.097 0.000 0.806 139 E CB -0.415 29.256 29.700 -0.050 0.000 0.738 139 E HN 0.843 nan 8.360 nan 0.000 0.459 140 E N 0.750 120.936 120.200 -0.024 0.000 2.107 140 E HA -0.189 4.162 4.350 0.001 0.000 0.191 140 E C 1.198 177.809 176.600 0.019 0.000 0.982 140 E CA 1.185 57.588 56.400 0.006 0.000 0.809 140 E CB -0.129 29.590 29.700 0.032 0.000 0.756 140 E HN 0.107 nan 8.360 nan 0.000 0.459 141 D N 1.048 121.471 120.400 0.039 0.000 2.144 141 D HA -0.089 4.552 4.640 0.001 0.000 0.200 141 D C 2.177 178.522 176.300 0.074 0.000 0.978 141 D CA 0.856 54.923 54.000 0.112 0.000 0.833 141 D CB 0.035 40.969 40.800 0.225 0.000 0.961 141 D HN 0.078 nan 8.370 nan 0.000 0.470 142 V N 1.172 121.088 119.914 0.003 0.000 2.358 142 V HA -0.205 3.916 4.120 0.001 0.000 0.246 142 V C 2.475 178.520 176.094 -0.082 0.000 1.047 142 V CA 1.768 64.056 62.300 -0.020 0.000 1.035 142 V CB -0.642 31.139 31.823 -0.070 0.000 0.658 142 V HN 0.173 nan 8.190 nan 0.000 0.452 143 A N -0.830 121.921 122.820 -0.116 0.000 1.930 143 A HA -0.261 4.059 4.320 0.001 0.000 0.217 143 A C 2.174 179.821 177.584 0.104 0.000 1.175 143 A CA 1.979 53.926 52.037 -0.151 0.000 0.627 143 A CB -0.742 18.233 19.000 -0.042 0.000 0.815 143 A HN 0.678 nan 8.150 nan 0.000 0.443 144 H N -0.189 118.802 119.070 -0.132 0.000 2.326 144 H HA -0.101 4.455 4.556 0.001 0.000 0.301 144 H C 1.705 176.869 175.328 -0.274 0.000 1.081 144 H CA 1.997 57.888 56.048 -0.262 0.000 1.334 144 H CB -0.318 29.127 29.762 -0.528 0.000 1.385 144 H HN 0.591 nan 8.280 nan 0.000 0.504 145 H N -0.583 118.488 119.070 0.001 0.000 2.551 145 H HA 0.110 4.667 4.556 0.001 0.000 0.266 145 H C 0.667 176.009 175.328 0.023 0.000 0.964 145 H CA 0.978 56.971 56.048 -0.092 0.000 1.180 145 H CB -0.037 29.642 29.762 -0.139 0.000 1.408 145 H HN 0.414 nan 8.280 nan 0.000 0.563 146 T N -0.955 113.707 114.554 0.180 0.000 2.952 146 T HA 0.587 4.938 4.350 0.001 0.000 0.286 146 T C 0.281 175.179 174.700 0.331 0.000 1.024 146 T CA -0.629 61.598 62.100 0.211 0.000 1.029 146 T CB 2.938 71.912 68.868 0.176 0.000 1.094 146 T HN -0.018 nan 8.240 nan 0.000 0.515 147 T N -0.481 114.256 114.554 0.305 0.000 2.778 147 T HA 0.740 5.090 4.350 0.001 0.000 0.293 147 T C 0.824 175.652 174.700 0.213 0.000 1.144 147 T CA 0.080 62.316 62.100 0.227 0.000 1.010 147 T CB 0.889 69.835 68.868 0.130 0.000 1.325 147 T HN 1.466 nan 8.240 nan 0.000 0.515 148 G N 1.234 110.059 108.800 0.041 0.000 2.614 148 G HA2 -0.321 3.639 3.960 0.001 0.000 0.303 148 G HA3 -0.321 3.639 3.960 0.001 0.000 0.303 148 G C 0.518 175.284 174.900 -0.223 0.000 1.270 148 G CA 1.044 46.095 45.100 -0.082 0.000 0.988 148 G HN 0.733 nan 8.290 nan 0.000 0.551 149 D N 0.206 120.242 120.400 -0.607 0.000 2.144 149 D HA 0.006 4.647 4.640 0.001 0.000 0.199 149 D C 2.449 178.273 176.300 -0.793 0.000 0.984 149 D CA 1.637 54.999 54.000 -1.063 0.000 0.834 149 D CB -0.305 39.162 40.800 -2.222 0.000 0.955 149 D HN 0.390 nan 8.370 nan 0.000 0.465 150 F N 0.100 119.936 119.950 -0.190 0.000 2.134 150 F HA -0.143 4.385 4.527 0.001 0.000 0.299 150 F C 2.484 178.361 175.800 0.128 0.000 1.097 150 F CA 1.258 59.328 58.000 0.117 0.000 1.264 150 F CB -0.755 38.321 39.000 0.127 0.000 1.001 150 F HN 0.119 nan 8.300 nan 0.000 0.479 151 H N 0.619 119.784 119.070 0.158 0.000 2.290 151 H HA -0.182 4.374 4.556 0.000 0.000 0.298 151 H C 2.338 177.701 175.328 0.059 0.000 1.087 151 H CA 2.140 58.248 56.048 0.100 0.000 1.291 151 H CB -0.141 29.658 29.762 0.061 0.000 1.369 151 H HN 0.103 nan 8.280 nan 0.000 0.492 152 K N -0.348 120.191 120.400 0.232 0.000 2.281 152 K HA -0.130 4.191 4.320 0.001 0.000 0.203 152 K C 1.830 178.498 176.600 0.114 0.000 1.046 152 K CA 1.233 57.610 56.287 0.150 0.000 0.938 152 K CB -0.008 32.518 32.500 0.043 0.000 0.737 152 K HN 0.333 nan 8.250 nan 0.000 0.458 153 L N 0.187 121.498 121.223 0.148 0.000 2.269 153 L HA 0.092 4.432 4.340 0.001 0.000 0.200 153 L C 1.662 178.591 176.870 0.099 0.000 1.069 153 L CA 1.048 55.985 54.840 0.163 0.000 0.804 153 L CB -0.152 42.081 42.059 0.289 0.000 0.987 153 L HN 0.071 nan 8.230 nan 0.000 0.468 154 L N -0.593 120.693 121.223 0.104 0.000 2.201 154 L HA -0.136 4.204 4.340 0.001 0.000 0.212 154 L C 2.397 179.258 176.870 -0.015 0.000 1.105 154 L CA 0.650 55.520 54.840 0.051 0.000 0.775 154 L CB -0.669 41.436 42.059 0.078 0.000 0.913 154 L HN 0.362 nan 8.230 nan 0.000 0.440 155 L N 1.450 122.635 121.223 -0.062 0.000 1.976 155 L HA -0.070 4.270 4.340 0.001 0.000 0.209 155 L C -0.402 176.445 176.870 -0.039 0.000 1.071 155 L CA 2.128 56.908 54.840 -0.101 0.000 0.746 155 L CB -1.658 40.300 42.059 -0.167 0.000 0.890 155 L HN 0.084 nan 8.230 nan 0.000 0.432 156 P HA -0.128 nan 4.420 nan 0.000 0.222 156 P C 2.231 179.532 177.300 0.002 0.000 1.153 156 P CA 1.280 64.383 63.100 0.005 0.000 0.798 156 P CB 0.035 31.747 31.700 0.020 0.000 0.796 157 L N 0.389 121.612 121.223 0.000 0.000 1.989 157 L HA -0.143 4.198 4.340 0.001 0.000 0.211 157 L C 2.661 179.524 176.870 -0.013 0.000 1.071 157 L CA 2.002 56.838 54.840 -0.007 0.000 0.749 157 L CB -1.271 40.783 42.059 -0.008 0.000 0.890 157 L HN -0.083 nan 8.230 nan 0.000 0.431 158 V N -4.986 114.915 119.914 -0.022 0.000 3.078 158 V HA -0.104 4.016 4.120 0.001 0.000 0.265 158 V C 1.855 177.933 176.094 -0.027 0.000 1.122 158 V CA 1.743 64.024 62.300 -0.033 0.000 1.141 158 V CB -0.111 31.676 31.823 -0.059 0.000 0.735 158 V HN 0.322 nan 8.190 nan 0.000 0.498 159 S N 0.377 116.069 115.700 -0.013 0.000 2.511 159 S HA 0.170 4.640 4.470 0.001 0.000 0.214 159 S C 1.120 175.741 174.600 0.036 0.000 0.997 159 S CA 0.464 58.665 58.200 0.002 0.000 0.908 159 S CB -0.001 63.198 63.200 -0.002 0.000 0.803 159 S HN 0.909 nan 8.310 nan 0.000 0.504 160 S N 1.322 117.044 115.700 0.037 0.000 2.573 160 S HA 0.184 4.655 4.470 0.001 0.000 0.277 160 S C -0.636 174.040 174.600 0.126 0.000 1.346 160 S CA -0.143 58.094 58.200 0.061 0.000 1.034 160 S CB 0.205 63.420 63.200 0.025 0.000 0.879 160 S HN 0.375 nan 8.310 nan 0.000 0.528 161 Y N 2.145 122.441 120.300 -0.005 0.000 2.592 161 Y HA 0.387 4.937 4.550 0.001 0.000 0.354 161 Y C 0.047 175.955 175.900 0.013 0.000 1.063 161 Y CA -0.862 57.233 58.100 -0.009 0.000 1.205 161 Y CB 0.402 38.857 38.460 -0.009 0.000 1.106 161 Y HN 0.775 nan 8.280 nan 0.000 0.649 162 R N 2.283 122.682 120.500 -0.168 0.000 2.623 162 R HA -0.019 4.322 4.340 0.001 0.000 0.271 162 R C -0.552 175.655 176.300 -0.156 0.000 1.043 162 R CA -0.137 55.892 56.100 -0.118 0.000 1.083 162 R CB 0.594 30.838 30.300 -0.093 0.000 0.974 162 R HN 0.676 nan 8.270 nan 0.000 0.436 163 Y N 1.805 122.029 120.300 -0.125 0.000 2.526 163 Y HA -0.089 4.461 4.550 0.001 0.000 0.330 163 Y C 0.399 176.241 175.900 -0.098 0.000 1.156 163 Y CA 0.529 58.571 58.100 -0.097 0.000 1.419 163 Y CB 0.572 39.004 38.460 -0.047 0.000 1.250 163 Y HN 0.611 nan 8.280 nan 0.000 0.540 164 E N 4.117 123.779 120.200 -0.896 0.000 2.734 164 E HA 0.202 4.553 4.350 0.001 0.000 0.211 164 E C 0.350 176.562 176.600 -0.648 0.000 0.991 164 E CA -0.274 55.765 56.400 -0.602 0.000 1.065 164 E CB 0.655 30.143 29.700 -0.354 0.000 1.047 164 E HN 0.826 nan 8.360 nan 0.000 0.470 165 G N 0.744 108.844 108.800 -1.167 0.000 2.528 165 G HA2 0.059 4.019 3.960 0.001 0.000 0.289 165 G HA3 0.059 4.019 3.960 0.001 0.000 0.289 165 G C 0.671 175.492 174.900 -0.132 0.000 1.192 165 G CA -0.348 44.468 45.100 -0.473 0.000 0.921 165 G HN -0.043 nan 8.290 nan 0.000 0.512 166 E N -0.056 120.135 120.200 -0.014 0.000 2.427 166 E HA -0.011 4.339 4.350 0.001 0.000 0.196 166 E C 0.453 177.103 176.600 0.083 0.000 1.028 166 E CA 0.195 56.611 56.400 0.027 0.000 0.864 166 E CB 0.065 29.777 29.700 0.019 0.000 0.813 166 E HN 0.535 nan 8.360 nan 0.000 0.514 167 E N 0.410 120.699 120.200 0.149 0.000 2.608 167 E HA 0.023 4.373 4.350 0.001 0.000 0.259 167 E C -0.402 176.267 176.600 0.115 0.000 0.951 167 E CA 0.296 56.776 56.400 0.133 0.000 0.945 167 E CB 0.678 30.467 29.700 0.147 0.000 0.916 167 E HN -0.203 nan 8.360 nan 0.000 0.477 168 V N 3.146 123.107 119.914 0.079 0.000 2.914 168 V HA 0.349 4.469 4.120 0.001 0.000 0.314 168 V C -0.325 175.805 176.094 0.060 0.000 1.084 168 V CA -1.001 61.343 62.300 0.074 0.000 0.963 168 V CB 2.236 34.103 31.823 0.074 0.000 1.025 168 V HN 0.650 nan 8.190 nan 0.000 0.432 169 N N 3.512 122.246 118.700 0.057 0.000 2.706 169 N HA 0.224 4.965 4.740 0.001 0.000 0.240 169 N C 0.751 176.292 175.510 0.051 0.000 1.039 169 N CA -0.459 52.615 53.050 0.040 0.000 0.888 169 N CB 1.221 39.720 38.487 0.021 0.000 1.128 169 N HN 0.554 nan 8.380 nan 0.000 0.512 170 M N 0.854 120.494 119.600 0.066 0.000 2.149 170 M HA -0.114 4.367 4.480 0.001 0.000 0.261 170 M C 1.495 177.780 176.300 -0.024 0.000 1.064 170 M CA 1.406 56.762 55.300 0.094 0.000 1.102 170 M CB -1.336 31.342 32.600 0.130 0.000 1.369 170 M HN 0.355 nan 8.290 nan 0.000 0.408 171 T N 1.618 116.156 114.554 -0.025 0.000 2.652 171 T HA -0.144 4.206 4.350 0.001 0.000 0.267 171 T C 2.030 176.689 174.700 -0.068 0.000 1.039 171 T CA 1.083 63.149 62.100 -0.058 0.000 1.153 171 T CB -0.470 68.381 68.868 -0.029 0.000 0.863 171 T HN 0.316 nan 8.240 nan 0.000 0.428 172 L N 0.681 121.886 121.223 -0.029 0.000 2.042 172 L HA -0.177 4.163 4.340 0.001 0.000 0.210 172 L C 2.892 179.756 176.870 -0.010 0.000 1.076 172 L CA 1.771 56.603 54.840 -0.013 0.000 0.749 172 L CB -0.802 41.260 42.059 0.005 0.000 0.893 172 L HN 0.324 nan 8.230 nan 0.000 0.432 173 A N -0.071 122.748 122.820 -0.002 0.000 1.908 173 A HA -0.257 4.064 4.320 0.001 0.000 0.218 173 A C 2.250 179.807 177.584 -0.044 0.000 1.181 173 A CA 1.898 53.963 52.037 0.046 0.000 0.627 173 A CB -0.391 18.726 19.000 0.196 0.000 0.818 173 A HN 0.413 nan 8.150 nan 0.000 0.445 174 K N -1.047 119.176 120.400 -0.296 0.000 2.002 174 K HA -0.111 4.209 4.320 0.001 0.000 0.209 174 K C 2.161 178.707 176.600 -0.090 0.000 1.048 174 K CA 1.815 57.895 56.287 -0.345 0.000 0.930 174 K CB -0.650 31.590 32.500 -0.434 0.000 0.714 174 K HN 0.477 nan 8.250 nan 0.000 0.438 175 T N 1.770 116.286 114.554 -0.063 0.000 2.720 175 T HA -0.134 4.216 4.350 0.001 0.000 0.268 175 T C 1.643 176.369 174.700 0.043 0.000 1.037 175 T CA 1.398 63.495 62.100 -0.006 0.000 1.144 175 T CB -0.140 68.724 68.868 -0.008 0.000 0.864 175 T HN 0.338 nan 8.240 nan 0.000 0.444 176 E N 0.974 121.204 120.200 0.050 0.000 2.208 176 E HA 0.059 4.409 4.350 0.001 0.000 0.193 176 E C 2.563 179.253 176.600 0.150 0.000 0.988 176 E CA 0.662 57.113 56.400 0.085 0.000 0.828 176 E CB -0.167 29.575 29.700 0.069 0.000 0.763 176 E HN 0.486 nan 8.360 nan 0.000 0.478 177 A N 2.478 125.409 122.820 0.186 0.000 1.877 177 A HA -0.212 4.108 4.320 0.001 0.000 0.216 177 A C 2.052 179.855 177.584 0.365 0.000 1.186 177 A CA 1.283 53.525 52.037 0.342 0.000 0.620 177 A CB -0.236 18.980 19.000 0.360 0.000 0.822 177 A HN 0.011 nan 8.150 nan 0.000 0.443 178 K N -0.445 120.107 120.400 0.254 0.000 2.063 178 K HA -0.111 4.209 4.320 0.001 0.000 0.208 178 K C 1.939 178.657 176.600 0.196 0.000 1.048 178 K CA 1.025 57.455 56.287 0.239 0.000 0.928 178 K CB -0.648 31.932 32.500 0.133 0.000 0.713 178 K HN 0.386 nan 8.250 nan 0.000 0.442 179 L N 1.647 122.961 121.223 0.152 0.000 1.989 179 L HA -0.164 4.177 4.340 0.001 0.000 0.211 179 L C 2.323 179.274 176.870 0.136 0.000 1.071 179 L CA 1.549 56.460 54.840 0.118 0.000 0.749 179 L CB -0.965 41.145 42.059 0.086 0.000 0.890 179 L HN 0.189 nan 8.230 nan 0.000 0.431 180 L N -1.368 119.959 121.223 0.173 0.000 2.079 180 L HA -0.283 4.058 4.340 0.001 0.000 0.210 180 L C 2.672 179.654 176.870 0.187 0.000 1.081 180 L CA 1.311 56.245 54.840 0.157 0.000 0.752 180 L CB -0.961 41.187 42.059 0.148 0.000 0.896 180 L HN 0.431 nan 8.230 nan 0.000 0.433 181 H N 1.017 120.179 119.070 0.153 0.000 2.290 181 H HA -0.176 4.380 4.556 0.001 0.000 0.298 181 H C 2.054 177.350 175.328 -0.054 0.000 1.087 181 H CA 2.184 58.214 56.048 -0.031 0.000 1.291 181 H CB 0.151 29.581 29.762 -0.553 0.000 1.369 181 H HN 0.437 nan 8.280 nan 0.000 0.492 182 E N 0.451 120.749 120.200 0.163 0.000 2.021 182 E HA -0.187 4.163 4.350 0.001 0.000 0.200 182 E C 2.436 179.047 176.600 0.018 0.000 1.015 182 E CA 0.990 57.449 56.400 0.099 0.000 0.824 182 E CB 0.056 29.805 29.700 0.082 0.000 0.762 182 E HN 0.272 nan 8.360 nan 0.000 0.454 183 K N 0.860 121.275 120.400 0.026 0.000 2.034 183 K HA -0.186 4.135 4.320 0.001 0.000 0.214 183 K C 2.210 178.786 176.600 -0.040 0.000 1.051 183 K CA 1.325 57.610 56.287 -0.002 0.000 0.931 183 K CB -0.765 31.754 32.500 0.032 0.000 0.715 183 K HN 0.264 nan 8.250 nan 0.000 0.446 184 I N 0.571 121.145 120.570 0.006 0.000 2.226 184 I HA -0.263 3.908 4.170 0.001 0.000 0.245 184 I C 2.605 178.697 176.117 -0.041 0.000 1.100 184 I CA 1.096 62.436 61.300 0.067 0.000 1.374 184 I CB -0.362 37.679 38.000 0.068 0.000 1.057 184 I HN 0.115 nan 8.210 nan 0.000 0.413 185 S N 0.800 116.427 115.700 -0.121 0.000 2.383 185 S HA -0.140 4.330 4.470 0.001 0.000 0.229 185 S C 1.622 176.161 174.600 -0.102 0.000 1.030 185 S CA 1.381 59.509 58.200 -0.120 0.000 1.002 185 S CB -0.277 62.857 63.200 -0.109 0.000 0.829 185 S HN 0.423 nan 8.310 nan 0.000 0.467 186 N N 0.845 119.474 118.700 -0.118 0.000 2.383 186 N HA 0.053 4.794 4.740 0.001 0.000 0.192 186 N C -0.078 175.282 175.510 -0.250 0.000 1.141 186 N CA 0.283 53.254 53.050 -0.133 0.000 0.851 186 N CB 0.232 38.665 38.487 -0.089 0.000 0.976 186 N HN 0.301 nan 8.380 nan 0.000 0.465 187 K N -1.331 118.804 120.400 -0.442 0.000 3.472 187 K HA -0.183 4.137 4.320 0.001 0.000 0.315 187 K C 0.029 176.100 176.600 -0.881 0.000 1.320 187 K CA 0.734 56.431 56.287 -0.982 0.000 0.962 187 K CB -2.120 30.041 32.500 -0.564 0.000 1.251 187 K HN 0.260 nan 8.250 nan 0.000 0.443 188 A N 1.286 123.845 122.820 -0.434 0.000 3.063 188 A HA 0.298 4.619 4.320 0.001 0.000 0.263 188 A C 0.984 178.521 177.584 -0.079 0.000 1.736 188 A CA -0.230 51.684 52.037 -0.206 0.000 1.408 188 A CB -0.562 18.378 19.000 -0.101 0.000 1.108 188 A HN 0.244 nan 8.150 nan 0.000 0.621 189 Y N 0.947 121.275 120.300 0.047 0.000 2.207 189 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 189 Y C 2.362 178.367 175.900 0.175 0.000 1.156 189 Y CA 1.628 59.787 58.100 0.099 0.000 1.182 189 Y CB -0.367 38.187 38.460 0.157 0.000 0.979 189 Y HN 0.642 nan 8.280 nan 0.000 0.521 190 S N -0.534 115.348 115.700 0.303 0.000 2.526 190 S HA 0.169 4.639 4.470 0.001 0.000 0.247 190 S C -0.328 174.329 174.600 0.095 0.000 1.076 190 S CA -0.713 57.621 58.200 0.223 0.000 1.105 190 S CB -0.701 62.494 63.200 -0.008 0.000 0.793 190 S HN 0.242 nan 8.310 nan 0.000 0.458 191 D N 1.155 121.606 120.400 0.086 0.000 2.382 191 D HA 0.155 4.795 4.640 0.001 0.000 0.240 191 D C 0.759 177.087 176.300 0.047 0.000 1.146 191 D CA -0.044 53.983 54.000 0.044 0.000 0.897 191 D CB 0.696 41.516 40.800 0.033 0.000 1.197 191 D HN 0.023 nan 8.370 nan 0.000 0.432 192 D N 1.012 121.430 120.400 0.031 0.000 2.149 192 D HA -0.174 4.466 4.640 0.001 0.000 0.194 192 D C 1.022 177.343 176.300 0.035 0.000 1.001 192 D CA 1.163 55.181 54.000 0.031 0.000 0.849 192 D CB 0.057 40.870 40.800 0.021 0.000 0.939 192 D HN 0.468 nan 8.370 nan 0.000 0.449 193 D N -0.435 119.986 120.400 0.035 0.000 2.224 193 D HA -0.065 4.575 4.640 0.001 0.000 0.205 193 D C 2.153 178.478 176.300 0.042 0.000 0.965 193 D CA 0.322 54.344 54.000 0.037 0.000 0.852 193 D CB 0.266 41.089 40.800 0.038 0.000 0.947 193 D HN 0.142 nan 8.370 nan 0.000 0.494 194 V N 1.983 121.927 119.914 0.049 0.000 2.239 194 V HA -0.201 3.919 4.120 0.001 0.000 0.242 194 V C 2.569 178.686 176.094 0.038 0.000 1.038 194 V CA 0.887 63.215 62.300 0.047 0.000 1.002 194 V CB -0.263 31.603 31.823 0.072 0.000 0.641 194 V HN 0.121 nan 8.190 nan 0.000 0.449 195 I N 0.407 121.011 120.570 0.056 0.000 2.185 195 I HA -0.300 3.871 4.170 0.001 0.000 0.246 195 I C 2.623 178.761 176.117 0.034 0.000 1.088 195 I CA 2.112 63.445 61.300 0.055 0.000 1.347 195 I CB -1.252 36.789 38.000 0.068 0.000 1.041 195 I HN 0.401 nan 8.210 nan 0.000 0.415 196 R N 0.961 121.481 120.500 0.033 0.000 2.080 196 R HA -0.149 4.191 4.340 0.001 0.000 0.236 196 R C 2.310 178.622 176.300 0.020 0.000 1.137 196 R CA 2.098 58.214 56.100 0.026 0.000 0.943 196 R CB -0.292 30.024 30.300 0.027 0.000 0.846 196 R HN 0.184 nan 8.270 nan 0.000 0.431 197 V N 1.544 121.470 119.914 0.020 0.000 2.295 197 V HA -0.254 3.866 4.120 0.001 0.000 0.246 197 V C 2.483 178.576 176.094 -0.002 0.000 1.049 197 V CA 1.897 64.206 62.300 0.014 0.000 1.024 197 V CB -0.574 31.262 31.823 0.021 0.000 0.648 197 V HN 0.335 nan 8.190 nan 0.000 0.447 198 L N 0.309 121.525 121.223 -0.012 0.000 2.056 198 L HA -0.081 4.259 4.340 0.001 0.000 0.207 198 L C 2.433 179.287 176.870 -0.027 0.000 1.078 198 L CA 1.717 56.538 54.840 -0.033 0.000 0.749 198 L CB -0.672 41.359 42.059 -0.046 0.000 0.901 198 L HN 0.376 nan 8.230 nan 0.000 0.433 199 A N -2.233 120.582 122.820 -0.008 0.000 2.275 199 A HA 0.084 4.404 4.320 0.001 0.000 0.212 199 A C 1.907 179.494 177.584 0.005 0.000 1.201 199 A CA 0.794 52.830 52.037 -0.003 0.000 0.843 199 A CB -0.067 18.939 19.000 0.009 0.000 0.873 199 A HN 0.310 nan 8.150 nan 0.000 0.492 200 T N -1.219 113.340 114.554 0.008 0.000 3.057 200 T HA 0.175 4.526 4.350 0.001 0.000 0.254 200 T C 0.732 175.445 174.700 0.023 0.000 0.965 200 T CA -0.255 61.856 62.100 0.018 0.000 0.978 200 T CB 0.190 69.070 68.868 0.021 0.000 1.169 200 T HN 0.257 nan 8.240 nan 0.000 0.489 201 R N 2.915 123.427 120.500 0.019 0.000 2.582 201 R HA 0.427 4.767 4.340 0.001 0.000 0.271 201 R C 0.690 177.011 176.300 0.035 0.000 1.078 201 R CA -0.066 56.052 56.100 0.030 0.000 1.127 201 R CB 0.672 30.987 30.300 0.026 0.000 1.038 201 R HN 0.443 nan 8.270 nan 0.000 0.500 202 S N 0.955 116.700 115.700 0.075 0.000 2.572 202 S HA -0.002 4.468 4.470 0.001 0.000 0.267 202 S C 1.036 175.643 174.600 0.012 0.000 1.361 202 S CA -0.140 58.101 58.200 0.068 0.000 1.009 202 S CB 0.885 64.186 63.200 0.168 0.000 0.888 202 S HN 0.534 nan 8.310 nan 0.000 0.553 203 K N 1.116 121.500 120.400 -0.027 0.000 2.057 203 K HA -0.031 4.289 4.320 0.001 0.000 0.206 203 K C 2.514 179.093 176.600 -0.035 0.000 1.050 203 K CA 1.207 57.463 56.287 -0.051 0.000 0.935 203 K CB -0.660 31.796 32.500 -0.073 0.000 0.715 203 K HN 0.750 nan 8.250 nan 0.000 0.439 204 A N 1.187 123.999 122.820 -0.014 0.000 1.902 204 A HA -0.244 4.076 4.320 0.001 0.000 0.217 204 A C 2.134 179.735 177.584 0.029 0.000 1.181 204 A CA 1.639 53.680 52.037 0.006 0.000 0.623 204 A CB -0.492 18.519 19.000 0.018 0.000 0.818 204 A HN 0.235 nan 8.150 nan 0.000 0.443 205 Q N 0.153 119.982 119.800 0.048 0.000 2.124 205 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 205 Q C 1.719 177.746 176.000 0.045 0.000 0.977 205 Q CA 1.819 57.657 55.803 0.059 0.000 0.850 205 Q CB -0.459 28.318 28.738 0.066 0.000 0.901 205 Q HN 0.706 nan 8.270 nan 0.000 0.429 206 I N 0.253 120.832 120.570 0.015 0.000 2.252 206 I HA -0.226 3.944 4.170 0.001 0.000 0.245 206 I C 2.061 178.170 176.117 -0.013 0.000 1.102 206 I CA 1.201 62.498 61.300 -0.006 0.000 1.385 206 I CB -0.420 37.552 38.000 -0.047 0.000 1.064 206 I HN 0.314 nan 8.210 nan 0.000 0.414 207 N N 1.466 120.148 118.700 -0.030 0.000 2.120 207 N HA -0.158 4.582 4.740 0.001 0.000 0.188 207 N C 1.839 177.366 175.510 0.028 0.000 1.024 207 N CA 1.786 54.817 53.050 -0.032 0.000 0.852 207 N CB -0.115 38.347 38.487 -0.041 0.000 1.003 207 N HN 0.305 nan 8.380 nan 0.000 0.424 208 A N -0.653 122.196 122.820 0.048 0.000 1.908 208 A HA -0.143 4.177 4.320 0.001 0.000 0.218 208 A C 2.292 179.979 177.584 0.171 0.000 1.181 208 A CA 2.229 54.315 52.037 0.082 0.000 0.627 208 A CB -1.296 17.771 19.000 0.111 0.000 0.818 208 A HN 0.446 nan 8.150 nan 0.000 0.445 209 T N 0.513 115.164 114.554 0.163 0.000 2.746 209 T HA -0.075 4.275 4.350 0.001 0.000 0.267 209 T C 1.755 176.591 174.700 0.227 0.000 1.039 209 T CA 1.472 63.697 62.100 0.207 0.000 1.142 209 T CB -0.347 68.598 68.868 0.129 0.000 0.866 209 T HN 0.380 nan 8.240 nan 0.000 0.444 210 L N 0.761 122.068 121.223 0.140 0.000 2.217 210 L HA -0.001 4.339 4.340 0.001 0.000 0.211 210 L C 2.302 179.296 176.870 0.207 0.000 1.107 210 L CA 1.031 55.962 54.840 0.152 0.000 0.783 210 L CB -0.674 41.414 42.059 0.048 0.000 0.919 210 L HN 0.355 nan 8.230 nan 0.000 0.442 211 N N -1.100 117.677 118.700 0.128 0.000 2.244 211 N HA -0.174 4.567 4.740 0.001 0.000 0.183 211 N C 1.812 177.347 175.510 0.042 0.000 1.016 211 N CA 0.578 53.664 53.050 0.059 0.000 0.866 211 N CB 0.028 38.485 38.487 -0.049 0.000 0.980 211 N HN 0.354 nan 8.380 nan 0.000 0.430 212 H N -0.689 118.467 119.070 0.144 0.000 2.428 212 H HA -0.090 4.467 4.556 0.001 0.000 0.296 212 H C 1.573 177.009 175.328 0.179 0.000 1.062 212 H CA 0.887 57.007 56.048 0.119 0.000 1.350 212 H CB -0.213 29.610 29.762 0.102 0.000 1.403 212 H HN 0.357 nan 8.280 nan 0.000 0.533 213 Y N 1.859 122.322 120.300 0.272 0.000 2.128 213 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 213 Y C 2.707 178.809 175.900 0.336 0.000 1.154 213 Y CA 1.851 60.164 58.100 0.355 0.000 1.149 213 Y CB 0.073 38.697 38.460 0.273 0.000 0.976 213 Y HN -0.036 nan 8.280 nan 0.000 0.505 214 K N 0.159 120.816 120.400 0.428 0.000 2.057 214 K HA -0.175 4.145 4.320 0.001 0.000 0.206 214 K C 1.788 178.457 176.600 0.114 0.000 1.050 214 K CA 1.578 58.032 56.287 0.278 0.000 0.935 214 K CB -0.249 32.378 32.500 0.211 0.000 0.715 214 K HN 0.515 nan 8.250 nan 0.000 0.439 215 N N 0.415 119.158 118.700 0.071 0.000 2.007 215 N HA -0.232 4.509 4.740 0.001 0.000 0.197 215 N C 1.759 177.210 175.510 -0.098 0.000 1.050 215 N CA 1.425 54.473 53.050 -0.003 0.000 0.856 215 N CB -0.150 38.343 38.487 0.010 0.000 1.050 215 N HN 0.138 nan 8.380 nan 0.000 0.423 216 E N 0.245 120.324 120.200 -0.200 0.000 2.160 216 E HA -0.159 4.191 4.350 0.001 0.000 0.195 216 E C 0.599 176.672 176.600 -0.879 0.000 0.991 216 E CA 1.531 57.586 56.400 -0.576 0.000 0.810 216 E CB 0.015 29.237 29.700 -0.797 0.000 0.742 216 E HN 0.542 nan 8.360 nan 0.000 0.466 217 Y N -2.671 117.531 120.300 -0.163 0.000 2.500 217 Y HA 0.376 4.927 4.550 0.000 0.000 0.246 217 Y C 1.572 177.455 175.900 -0.028 0.000 1.146 217 Y CA 0.043 58.054 58.100 -0.149 0.000 1.230 217 Y CB 1.161 39.457 38.460 -0.274 0.000 1.214 217 Y HN 0.137 nan 8.280 nan 0.000 0.526 218 G N 1.100 109.948 108.800 0.079 0.000 2.498 218 G HA2 -0.333 3.628 3.960 0.001 0.000 0.229 218 G HA3 -0.333 3.628 3.960 0.001 0.000 0.229 218 G C 0.243 175.219 174.900 0.127 0.000 1.156 218 G CA 0.345 45.496 45.100 0.085 0.000 0.680 218 G HN 0.408 nan 8.290 nan 0.000 0.512 219 N N 2.037 120.853 118.700 0.195 0.000 2.443 219 N HA 0.528 5.268 4.740 0.001 0.000 0.293 219 N C -0.894 174.803 175.510 0.312 0.000 1.159 219 N CA 0.054 53.224 53.050 0.201 0.000 0.904 219 N CB 1.483 40.077 38.487 0.177 0.000 1.214 219 N HN 0.485 nan 8.380 nan 0.000 0.513 220 D N -0.740 119.790 120.400 0.216 0.000 2.304 220 D HA 0.123 4.763 4.640 0.001 0.000 0.247 220 D C 1.396 177.767 176.300 0.119 0.000 1.089 220 D CA -0.698 53.427 54.000 0.208 0.000 0.910 220 D CB 1.270 42.139 40.800 0.114 0.000 1.199 220 D HN 0.592 nan 8.370 nan 0.000 0.426 221 I N 1.043 121.496 120.570 -0.194 0.000 2.290 221 I HA -0.438 3.732 4.170 0.001 0.000 0.253 221 I C 0.907 176.896 176.117 -0.213 0.000 1.112 221 I CA 1.669 62.624 61.300 -0.576 0.000 1.377 221 I CB -0.206 37.280 38.000 -0.857 0.000 1.060 221 I HN 0.402 nan 8.210 nan 0.000 0.428 222 N N 0.616 119.253 118.700 -0.104 0.000 2.309 222 N HA -0.164 4.576 4.740 0.001 0.000 0.182 222 N C 1.563 177.046 175.510 -0.044 0.000 1.018 222 N CA 0.849 53.856 53.050 -0.073 0.000 0.876 222 N CB -0.097 38.371 38.487 -0.032 0.000 0.972 222 N HN 0.286 nan 8.380 nan 0.000 0.434 223 K N 0.759 121.158 120.400 -0.001 0.000 2.155 223 K HA -0.023 4.297 4.320 0.001 0.000 0.203 223 K C 0.413 177.020 176.600 0.012 0.000 1.052 223 K CA 0.871 57.166 56.287 0.014 0.000 0.948 223 K CB -0.098 32.430 32.500 0.047 0.000 0.728 223 K HN 0.270 nan 8.250 nan 0.000 0.448 224 D N 0.579 120.993 120.400 0.024 0.000 2.324 224 D HA 0.036 4.676 4.640 0.001 0.000 0.235 224 D C 0.426 176.711 176.300 -0.026 0.000 1.095 224 D CA 0.290 54.300 54.000 0.017 0.000 0.871 224 D CB 0.144 40.971 40.800 0.045 0.000 0.906 224 D HN 0.091 nan 8.370 nan 0.000 0.522 225 L N 0.138 121.314 121.223 -0.077 0.000 3.168 225 L HA 0.253 4.593 4.340 0.001 0.000 0.277 225 L C 0.865 177.633 176.870 -0.171 0.000 1.308 225 L CA 0.096 54.831 54.840 -0.174 0.000 0.976 225 L CB 0.484 42.416 42.059 -0.211 0.000 1.383 225 L HN -0.269 nan 8.230 nan 0.000 0.572 226 K N -0.810 119.532 120.400 -0.097 0.000 2.520 226 K HA 0.291 4.612 4.320 0.001 0.000 0.206 226 K C 1.777 178.359 176.600 -0.030 0.000 1.122 226 K CA 0.364 56.609 56.287 -0.070 0.000 1.045 226 K CB 1.039 33.514 32.500 -0.041 0.000 0.932 226 K HN 0.206 nan 8.250 nan 0.000 0.571 227 A N 1.960 124.780 122.820 -0.000 0.000 1.984 227 A HA -0.245 4.075 4.320 0.001 0.000 0.224 227 A C 0.924 178.536 177.584 0.046 0.000 1.256 227 A CA 2.261 54.333 52.037 0.058 0.000 0.679 227 A CB -0.287 18.812 19.000 0.165 0.000 0.829 227 A HN 0.356 nan 8.150 nan 0.000 0.483 228 D N -2.886 117.530 120.400 0.026 0.000 2.389 228 D HA 0.434 5.074 4.640 0.001 0.000 0.256 228 D C -2.240 174.064 176.300 0.006 0.000 1.239 228 D CA -2.190 51.828 54.000 0.029 0.000 0.925 228 D CB 1.238 42.072 40.800 0.057 0.000 1.145 228 D HN -0.080 nan 8.370 nan 0.000 0.542 229 P HA -0.141 nan 4.420 nan 0.000 0.219 229 P C 0.583 177.884 177.300 0.003 0.000 1.144 229 P CA 1.271 64.367 63.100 -0.006 0.000 0.806 229 P CB 0.358 32.056 31.700 -0.003 0.000 0.771 230 K N -1.577 118.833 120.400 0.017 0.000 2.284 230 K HA 0.004 4.325 4.320 0.001 0.000 0.198 230 K C 0.723 177.352 176.600 0.050 0.000 1.048 230 K CA 0.037 56.341 56.287 0.029 0.000 0.987 230 K CB -0.289 32.230 32.500 0.032 0.000 0.800 230 K HN 0.033 nan 8.250 nan 0.000 0.486 231 D N 2.530 122.964 120.400 0.057 0.000 2.455 231 D HA -0.088 4.552 4.640 0.001 0.000 0.265 231 D C 0.729 177.106 176.300 0.129 0.000 1.284 231 D CA 0.396 54.454 54.000 0.098 0.000 0.944 231 D CB 0.557 41.406 40.800 0.082 0.000 1.121 231 D HN 0.056 nan 8.370 nan 0.000 0.525 232 E N 3.286 123.609 120.200 0.206 0.000 2.219 232 E HA -0.233 4.117 4.350 0.001 0.000 0.198 232 E C 1.622 178.484 176.600 0.437 0.000 0.998 232 E CA 0.712 57.271 56.400 0.264 0.000 0.818 232 E CB -0.212 29.646 29.700 0.263 0.000 0.741 232 E HN 0.687 nan 8.360 nan 0.000 0.477 233 F N 0.824 120.945 119.950 0.286 0.000 2.149 233 F HA -0.088 4.439 4.527 0.000 0.000 0.294 233 F C 2.239 178.029 175.800 -0.017 0.000 1.095 233 F CA 0.588 58.658 58.000 0.116 0.000 1.276 233 F CB 0.003 38.838 39.000 -0.274 0.000 1.023 233 F HN -0.095 nan 8.300 nan 0.000 0.480 234 L N 0.253 121.369 121.223 -0.178 0.000 2.043 234 L HA -0.278 4.062 4.340 0.001 0.000 0.212 234 L C 2.819 179.530 176.870 -0.265 0.000 1.075 234 L CA 1.221 55.839 54.840 -0.370 0.000 0.752 234 L CB -1.211 40.643 42.059 -0.342 0.000 0.891 234 L HN 0.246 nan 8.230 nan 0.000 0.432 235 A N -0.059 122.688 122.820 -0.122 0.000 1.917 235 A HA -0.257 4.063 4.320 0.001 0.000 0.219 235 A C 2.225 179.761 177.584 -0.081 0.000 1.182 235 A CA 2.064 54.059 52.037 -0.069 0.000 0.633 235 A CB -0.747 18.252 19.000 -0.001 0.000 0.819 235 A HN 0.339 nan 8.150 nan 0.000 0.448 236 L N -0.338 120.836 121.223 -0.082 0.000 2.056 236 L HA -0.043 4.297 4.340 0.001 0.000 0.207 236 L C 2.276 179.016 176.870 -0.216 0.000 1.078 236 L CA 1.525 56.316 54.840 -0.081 0.000 0.749 236 L CB -0.507 41.587 42.059 0.059 0.000 0.901 236 L HN 0.409 nan 8.230 nan 0.000 0.433 237 L N -0.915 120.060 121.223 -0.412 0.000 2.083 237 L HA -0.208 4.133 4.340 0.001 0.000 0.209 237 L C 2.760 179.493 176.870 -0.228 0.000 1.083 237 L CA 1.219 55.832 54.840 -0.378 0.000 0.752 237 L CB -0.518 41.240 42.059 -0.503 0.000 0.899 237 L HN 0.262 nan 8.230 nan 0.000 0.433 238 R N -0.639 119.748 120.500 -0.190 0.000 2.075 238 R HA -0.098 4.242 4.340 0.001 0.000 0.232 238 R C 2.442 178.705 176.300 -0.061 0.000 1.126 238 R CA 1.512 57.543 56.100 -0.115 0.000 0.963 238 R CB -0.306 29.939 30.300 -0.093 0.000 0.858 238 R HN 0.254 nan 8.270 nan 0.000 0.435 239 S N -0.091 115.584 115.700 -0.042 0.000 2.423 239 S HA -0.080 4.390 4.470 0.001 0.000 0.231 239 S C 1.808 176.330 174.600 -0.130 0.000 1.014 239 S CA 1.345 59.559 58.200 0.023 0.000 0.965 239 S CB -0.044 63.228 63.200 0.120 0.000 0.785 239 S HN 0.366 nan 8.310 nan 0.000 0.495 240 T N 2.104 116.567 114.554 -0.153 0.000 2.701 240 T HA -0.048 4.303 4.350 0.001 0.000 0.263 240 T C 1.997 176.587 174.700 -0.183 0.000 1.040 240 T CA 1.201 63.190 62.100 -0.185 0.000 1.147 240 T CB -0.455 68.320 68.868 -0.154 0.000 0.865 240 T HN 0.169 nan 8.240 nan 0.000 0.426 241 V N 1.874 121.696 119.914 -0.153 0.000 2.231 241 V HA -0.277 3.843 4.120 0.001 0.000 0.248 241 V C 2.506 178.495 176.094 -0.175 0.000 1.054 241 V CA 1.805 64.011 62.300 -0.156 0.000 1.015 241 V CB -0.563 31.194 31.823 -0.110 0.000 0.638 241 V HN 0.491 nan 8.190 nan 0.000 0.444 242 K N -0.860 119.506 120.400 -0.056 0.000 2.044 242 K HA -0.236 4.084 4.320 0.001 0.000 0.210 242 K C 2.245 178.786 176.600 -0.098 0.000 1.049 242 K CA 1.944 58.257 56.287 0.044 0.000 0.927 242 K CB -0.667 31.934 32.500 0.168 0.000 0.713 242 K HN 0.481 nan 8.250 nan 0.000 0.443 243 C N 1.135 120.285 119.300 -0.251 0.000 2.413 243 C HA -0.114 4.346 4.460 0.001 0.000 0.276 243 C C 2.664 177.512 174.990 -0.238 0.000 1.236 243 C CA 0.651 59.443 59.018 -0.377 0.000 1.735 243 C CB -0.910 26.482 27.740 -0.579 0.000 2.031 243 C HN 0.402 nan 8.230 nan 0.000 0.474 244 L N 0.768 121.851 121.223 -0.234 0.000 2.027 244 L HA -0.094 4.247 4.340 0.001 0.000 0.206 244 L C 2.449 179.172 176.870 -0.246 0.000 1.074 244 L CA 1.894 56.610 54.840 -0.205 0.000 0.745 244 L CB -0.551 41.394 42.059 -0.189 0.000 0.898 244 L HN 0.452 nan 8.230 nan 0.000 0.433 245 V N -6.019 113.644 119.914 -0.417 0.000 3.635 245 V HA 0.060 4.181 4.120 0.001 0.000 0.266 245 V C 0.194 175.906 176.094 -0.636 0.000 1.316 245 V CA -0.080 61.855 62.300 -0.608 0.000 1.060 245 V CB -0.081 31.196 31.823 -0.911 0.000 0.820 245 V HN 0.280 nan 8.190 nan 0.000 0.447 246 Y N 1.353 121.644 120.300 -0.015 0.000 2.517 246 Y HA 0.525 5.075 4.550 0.001 0.000 0.330 246 Y C -1.745 174.176 175.900 0.035 0.000 0.917 246 Y CA -3.360 54.745 58.100 0.008 0.000 1.131 246 Y CB 0.129 38.591 38.460 0.004 0.000 1.175 246 Y HN 0.111 nan 8.280 nan 0.000 0.620 247 P HA -0.288 nan 4.420 nan 0.000 0.216 247 P C 1.301 178.782 177.300 0.300 0.000 1.154 247 P CA 2.176 65.371 63.100 0.158 0.000 0.865 247 P CB 0.431 32.238 31.700 0.178 0.000 0.789 248 E N 1.188 121.538 120.200 0.250 0.000 2.268 248 E HA -0.169 4.181 4.350 0.001 0.000 0.195 248 E C 1.622 178.340 176.600 0.197 0.000 0.995 248 E CA 1.209 57.752 56.400 0.239 0.000 0.836 248 E CB -0.687 29.087 29.700 0.124 0.000 0.763 248 E HN 0.311 nan 8.360 nan 0.000 0.491 249 K N -0.373 120.128 120.400 0.168 0.000 2.243 249 K HA -0.049 4.272 4.320 0.001 0.000 0.201 249 K C 2.029 178.678 176.600 0.082 0.000 1.051 249 K CA 0.754 57.103 56.287 0.102 0.000 0.970 249 K CB -0.198 32.347 32.500 0.075 0.000 0.755 249 K HN 0.129 nan 8.250 nan 0.000 0.465 250 Y N 0.835 121.121 120.300 -0.023 0.000 2.133 250 Y HA -0.190 4.361 4.550 0.001 0.000 0.287 250 Y C 1.775 177.581 175.900 -0.156 0.000 1.134 250 Y CA 1.484 59.488 58.100 -0.161 0.000 1.133 250 Y CB -0.432 37.815 38.460 -0.355 0.000 0.987 250 Y HN -0.114 nan 8.280 nan 0.000 0.502 251 F N 0.713 120.709 119.950 0.077 0.000 2.171 251 F HA -0.197 4.331 4.527 0.000 0.000 0.300 251 F C 2.685 178.463 175.800 -0.037 0.000 1.090 251 F CA 1.544 59.541 58.000 -0.005 0.000 1.293 251 F CB -0.386 38.690 39.000 0.126 0.000 1.013 251 F HN 0.159 nan 8.300 nan 0.000 0.486 252 E N 1.481 121.784 120.200 0.172 0.000 2.051 252 E HA -0.265 4.085 4.350 0.001 0.000 0.192 252 E C 2.097 178.744 176.600 0.079 0.000 0.991 252 E CA 1.452 57.949 56.400 0.162 0.000 0.799 252 E CB -0.293 29.468 29.700 0.102 0.000 0.748 252 E HN 0.362 nan 8.360 nan 0.000 0.449 253 K N 0.097 120.473 120.400 -0.041 0.000 2.147 253 K HA -0.073 4.248 4.320 0.001 0.000 0.205 253 K C 2.213 178.743 176.600 -0.116 0.000 1.049 253 K CA 1.030 57.264 56.287 -0.089 0.000 0.936 253 K CB 0.078 32.499 32.500 -0.131 0.000 0.722 253 K HN -0.006 nan 8.250 nan 0.000 0.446 254 V N 1.520 121.304 119.914 -0.217 0.000 2.343 254 V HA -0.251 3.869 4.120 0.001 0.000 0.247 254 V C 2.194 178.269 176.094 -0.032 0.000 1.051 254 V CA 1.563 63.749 62.300 -0.191 0.000 1.036 254 V CB -0.286 31.366 31.823 -0.285 0.000 0.654 254 V HN 0.325 nan 8.190 nan 0.000 0.451 255 L N -0.623 120.627 121.223 0.045 0.000 2.056 255 L HA -0.166 4.175 4.340 0.001 0.000 0.207 255 L C 2.729 179.682 176.870 0.138 0.000 1.078 255 L CA 1.713 56.603 54.840 0.082 0.000 0.749 255 L CB -0.633 41.479 42.059 0.088 0.000 0.901 255 L HN 0.229 nan 8.230 nan 0.000 0.433 256 R N 0.613 121.242 120.500 0.215 0.000 2.081 256 R HA -0.163 4.177 4.340 0.001 0.000 0.235 256 R C 2.274 178.619 176.300 0.075 0.000 1.131 256 R CA 1.452 57.674 56.100 0.203 0.000 0.960 256 R CB -0.216 30.120 30.300 0.061 0.000 0.856 256 R HN 0.338 nan 8.270 nan 0.000 0.436 257 L N -0.115 121.118 121.223 0.017 0.000 2.217 257 L HA -0.047 4.293 4.340 0.001 0.000 0.211 257 L C 2.633 179.500 176.870 -0.006 0.000 1.107 257 L CA 0.899 55.733 54.840 -0.010 0.000 0.783 257 L CB -0.461 41.575 42.059 -0.039 0.000 0.919 257 L HN 0.265 nan 8.230 nan 0.000 0.442 258 A N 0.787 123.608 122.820 0.002 0.000 1.841 258 A HA -0.147 4.174 4.320 0.001 0.000 0.214 258 A C 2.211 179.795 177.584 0.001 0.000 1.195 258 A CA 1.354 53.389 52.037 -0.004 0.000 0.611 258 A CB -0.620 18.381 19.000 0.003 0.000 0.835 258 A HN 0.263 nan 8.150 nan 0.000 0.443 259 I N 0.307 120.888 120.570 0.019 0.000 2.163 259 I HA -0.313 3.857 4.170 0.001 0.000 0.243 259 I C 1.870 177.996 176.117 0.015 0.000 1.085 259 I CA 1.533 62.843 61.300 0.017 0.000 1.347 259 I CB -0.569 37.454 38.000 0.038 0.000 1.044 259 I HN 0.408 nan 8.210 nan 0.000 0.408 260 N N 1.120 119.836 118.700 0.026 0.000 2.659 260 N HA -0.212 4.528 4.740 0.001 0.000 0.194 260 N C 0.654 176.159 175.510 -0.007 0.000 1.140 260 N CA 0.086 53.142 53.050 0.010 0.000 0.936 260 N CB -0.194 38.296 38.487 0.005 0.000 0.970 260 N HN 0.199 nan 8.380 nan 0.000 0.449 261 R N 0.262 120.754 120.500 -0.013 0.000 3.591 261 R HA -0.246 4.094 4.340 0.001 0.000 0.268 261 R C 0.295 176.580 176.300 -0.025 0.000 1.102 261 R CA 0.833 56.918 56.100 -0.024 0.000 0.732 261 R CB -1.073 29.210 30.300 -0.028 0.000 1.117 261 R HN 0.288 nan 8.270 nan 0.000 0.472 262 R N -1.219 119.267 120.500 -0.023 0.000 2.476 262 R HA 0.192 4.532 4.340 0.001 0.000 0.276 262 R C 0.868 177.150 176.300 -0.031 0.000 0.941 262 R CA 0.402 56.487 56.100 -0.025 0.000 1.088 262 R CB 0.933 31.220 30.300 -0.022 0.000 1.216 262 R HN 0.323 nan 8.270 nan 0.000 0.533 263 G N -0.749 108.031 108.800 -0.033 0.000 2.580 263 G HA2 0.146 4.106 3.960 0.001 0.000 0.278 263 G HA3 0.146 4.106 3.960 0.001 0.000 0.278 263 G C 0.619 175.489 174.900 -0.049 0.000 1.212 263 G CA -0.137 44.939 45.100 -0.041 0.000 0.939 263 G HN 0.190 nan 8.290 nan 0.000 0.513 264 T N -2.862 111.657 114.554 -0.058 0.000 3.040 264 T HA 0.138 4.489 4.350 0.001 0.000 0.266 264 T C 0.191 174.833 174.700 -0.096 0.000 1.005 264 T CA -0.101 61.955 62.100 -0.073 0.000 0.906 264 T CB 0.491 69.317 68.868 -0.070 0.000 1.082 264 T HN 0.313 nan 8.240 nan 0.000 0.531 265 D N 2.308 122.660 120.400 -0.080 0.000 2.483 265 D HA 0.194 4.834 4.640 0.001 0.000 0.220 265 D C 1.127 177.381 176.300 -0.076 0.000 1.173 265 D CA -0.204 53.746 54.000 -0.082 0.000 0.964 265 D CB 0.663 41.433 40.800 -0.049 0.000 1.046 265 D HN 0.061 nan 8.370 nan 0.000 0.517 266 E N 1.984 122.119 120.200 -0.108 0.000 2.033 266 E HA -0.129 4.221 4.350 0.001 0.000 0.199 266 E C 1.548 178.118 176.600 -0.050 0.000 1.011 266 E CA 1.078 57.425 56.400 -0.089 0.000 0.815 266 E CB -0.307 29.322 29.700 -0.118 0.000 0.755 266 E HN 0.534 nan 8.360 nan 0.000 0.451 267 G N -0.003 108.773 108.800 -0.039 0.000 3.379 267 G HA2 0.236 4.196 3.960 0.001 0.000 0.253 267 G HA3 0.236 4.196 3.960 0.001 0.000 0.253 267 G C 1.264 176.186 174.900 0.037 0.000 1.262 267 G CA 0.517 45.625 45.100 0.013 0.000 0.959 267 G HN 0.273 nan 8.290 nan 0.000 0.524 268 A N 0.441 123.272 122.820 0.019 0.000 1.908 268 A HA -0.046 4.275 4.320 0.001 0.000 0.218 268 A C 2.175 179.798 177.584 0.064 0.000 1.181 268 A CA 1.255 53.316 52.037 0.041 0.000 0.627 268 A CB -0.284 18.725 19.000 0.015 0.000 0.818 268 A HN 0.484 nan 8.150 nan 0.000 0.445 269 L N -0.920 120.339 121.223 0.060 0.000 2.005 269 L HA -0.144 4.196 4.340 0.001 0.000 0.207 269 L C 2.635 179.562 176.870 0.095 0.000 1.072 269 L CA 2.210 57.095 54.840 0.075 0.000 0.744 269 L CB -0.559 41.558 42.059 0.097 0.000 0.895 269 L HN 0.377 nan 8.230 nan 0.000 0.433 270 T N -0.399 114.241 114.554 0.143 0.000 2.684 270 T HA -0.248 4.102 4.350 0.001 0.000 0.267 270 T C 1.953 176.706 174.700 0.087 0.000 1.036 270 T CA 1.652 63.832 62.100 0.135 0.000 1.148 270 T CB -0.240 68.742 68.868 0.190 0.000 0.863 270 T HN 0.320 nan 8.240 nan 0.000 0.436 271 R N 0.543 121.100 120.500 0.094 0.000 2.070 271 R HA -0.087 4.254 4.340 0.001 0.000 0.233 271 R C 2.378 178.732 176.300 0.091 0.000 1.137 271 R CA 1.435 57.596 56.100 0.101 0.000 0.945 271 R CB -0.621 29.749 30.300 0.117 0.000 0.845 271 R HN 0.252 nan 8.270 nan 0.000 0.430 272 V N 0.616 120.586 119.914 0.093 0.000 2.287 272 V HA -0.236 3.884 4.120 0.001 0.000 0.248 272 V C 2.496 178.562 176.094 -0.047 0.000 1.053 272 V CA 1.747 64.070 62.300 0.038 0.000 1.027 272 V CB -0.343 31.541 31.823 0.102 0.000 0.646 272 V HN 0.194 nan 8.190 nan 0.000 0.447 273 V N -0.977 118.923 119.914 -0.025 0.000 2.261 273 V HA -0.289 3.831 4.120 0.001 0.000 0.246 273 V C 2.549 178.637 176.094 -0.010 0.000 1.047 273 V CA 2.295 64.559 62.300 -0.060 0.000 1.015 273 V CB -0.827 30.936 31.823 -0.099 0.000 0.642 273 V HN 0.641 nan 8.190 nan 0.000 0.446 274 C N 0.777 120.113 119.300 0.059 0.000 2.413 274 C HA -0.147 4.314 4.460 0.001 0.000 0.277 274 C C 3.030 178.148 174.990 0.213 0.000 1.265 274 C CA 1.782 60.934 59.018 0.223 0.000 1.752 274 C CB -1.365 26.498 27.740 0.206 0.000 1.998 274 C HN 0.787 nan 8.230 nan 0.000 0.489 275 T N -1.973 112.633 114.554 0.088 0.000 3.067 275 T HA 0.047 4.397 4.350 0.001 0.000 0.257 275 T C 1.567 176.251 174.700 -0.027 0.000 1.105 275 T CA 0.716 62.841 62.100 0.042 0.000 1.104 275 T CB -0.098 68.789 68.868 0.033 0.000 0.925 275 T HN 0.383 nan 8.240 nan 0.000 0.498 276 R N 0.411 120.860 120.500 -0.086 0.000 2.404 276 R HA 0.541 4.881 4.340 0.001 0.000 0.237 276 R C 2.293 178.563 176.300 -0.050 0.000 0.907 276 R CA 0.618 56.627 56.100 -0.152 0.000 1.063 276 R CB -0.722 29.355 30.300 -0.372 0.000 1.134 276 R HN 0.471 nan 8.270 nan 0.000 0.529 277 A N 1.241 124.074 122.820 0.023 0.000 2.125 277 A HA -0.111 4.209 4.320 0.001 0.000 0.219 277 A C 1.483 179.138 177.584 0.119 0.000 1.156 277 A CA 1.230 53.289 52.037 0.036 0.000 0.671 277 A CB -0.093 18.889 19.000 -0.030 0.000 0.794 277 A HN 0.275 nan 8.150 nan 0.000 0.459 278 E N -1.373 118.928 120.200 0.169 0.000 2.481 278 E HA 0.159 4.510 4.350 0.001 0.000 0.198 278 E C 0.988 177.643 176.600 0.092 0.000 1.027 278 E CA 0.124 56.628 56.400 0.172 0.000 0.900 278 E CB 0.540 30.343 29.700 0.172 0.000 0.993 278 E HN 0.437 nan 8.360 nan 0.000 0.482 279 V N 1.011 120.946 119.914 0.035 0.000 3.405 279 V HA 0.004 4.124 4.120 0.001 0.000 0.211 279 V C 0.701 176.775 176.094 -0.032 0.000 1.151 279 V CA 0.874 63.173 62.300 -0.001 0.000 1.323 279 V CB 0.182 31.995 31.823 -0.016 0.000 1.357 279 V HN 0.231 nan 8.190 nan 0.000 0.506 280 D N -0.738 119.633 120.400 -0.048 0.000 2.620 280 D HA 0.103 4.743 4.640 0.001 0.000 0.260 280 D C 1.278 177.537 176.300 -0.068 0.000 1.367 280 D CA -0.266 53.709 54.000 -0.042 0.000 0.805 280 D CB 0.239 41.025 40.800 -0.024 0.000 1.096 280 D HN 0.177 nan 8.370 nan 0.000 0.488 281 L N 1.237 122.416 121.223 -0.074 0.000 2.042 281 L HA -0.069 4.271 4.340 0.001 0.000 0.210 281 L C 2.198 179.044 176.870 -0.039 0.000 1.076 281 L CA 1.885 56.682 54.840 -0.071 0.000 0.749 281 L CB -0.564 41.453 42.059 -0.070 0.000 0.893 281 L HN 0.065 nan 8.230 nan 0.000 0.432 282 K N -1.270 119.113 120.400 -0.029 0.000 2.074 282 K HA -0.174 4.147 4.320 0.001 0.000 0.209 282 K C 1.857 178.438 176.600 -0.033 0.000 1.048 282 K CA 1.928 58.206 56.287 -0.015 0.000 0.926 282 K CB -0.097 32.408 32.500 0.008 0.000 0.713 282 K HN 0.301 nan 8.250 nan 0.000 0.444 283 V N 1.130 120.995 119.914 -0.081 0.000 2.453 283 V HA -0.212 3.908 4.120 0.001 0.000 0.247 283 V C 2.190 178.265 176.094 -0.031 0.000 1.048 283 V CA 1.556 63.785 62.300 -0.118 0.000 1.049 283 V CB -0.288 31.393 31.823 -0.237 0.000 0.672 283 V HN 0.308 nan 8.190 nan 0.000 0.457 284 I N 0.578 121.146 120.570 -0.004 0.000 2.226 284 I HA -0.226 3.945 4.170 0.001 0.000 0.245 284 I C 2.658 178.824 176.117 0.083 0.000 1.100 284 I CA 1.509 62.845 61.300 0.059 0.000 1.374 284 I CB -0.534 37.499 38.000 0.055 0.000 1.057 284 I HN 0.274 nan 8.210 nan 0.000 0.413 285 A N 0.347 123.196 122.820 0.048 0.000 1.933 285 A HA -0.240 4.080 4.320 0.001 0.000 0.218 285 A C 1.935 179.577 177.584 0.097 0.000 1.175 285 A CA 2.048 54.126 52.037 0.068 0.000 0.628 285 A CB -0.573 18.438 19.000 0.018 0.000 0.814 285 A HN 0.342 nan 8.150 nan 0.000 0.444 286 D N -0.662 119.768 120.400 0.050 0.000 2.117 286 D HA -0.136 4.504 4.640 0.001 0.000 0.197 286 D C 1.918 178.245 176.300 0.045 0.000 0.987 286 D CA 1.669 55.691 54.000 0.037 0.000 0.829 286 D CB -0.276 40.525 40.800 0.002 0.000 0.961 286 D HN 0.588 nan 8.370 nan 0.000 0.460 287 E N -0.379 119.851 120.200 0.049 0.000 2.150 287 E HA -0.177 4.173 4.350 0.001 0.000 0.193 287 E C 1.974 178.599 176.600 0.041 0.000 0.985 287 E CA 0.714 57.136 56.400 0.036 0.000 0.814 287 E CB -0.405 29.321 29.700 0.043 0.000 0.752 287 E HN 0.385 nan 8.360 nan 0.000 0.466 288 Y N 0.642 120.942 120.300 -0.000 0.000 2.145 288 Y HA -0.236 4.314 4.550 0.001 0.000 0.286 288 Y C 2.338 178.235 175.900 -0.006 0.000 1.145 288 Y CA 2.074 60.173 58.100 -0.002 0.000 1.148 288 Y CB -0.176 38.285 38.460 0.001 0.000 0.981 288 Y HN 0.055 nan 8.280 nan 0.000 0.507 289 Q N 0.778 120.680 119.800 0.171 0.000 2.029 289 Q HA -0.305 4.035 4.340 0.001 0.000 0.209 289 Q C 2.489 178.481 176.000 -0.012 0.000 0.999 289 Q CA 2.304 58.163 55.803 0.094 0.000 0.857 289 Q CB -0.615 28.172 28.738 0.081 0.000 0.926 289 Q HN 0.527 nan 8.270 nan 0.000 0.415 290 R N -0.066 120.420 120.500 -0.023 0.000 2.105 290 R HA -0.164 4.176 4.340 0.001 0.000 0.239 290 R C 2.084 178.331 176.300 -0.089 0.000 1.135 290 R CA 1.762 57.834 56.100 -0.046 0.000 0.967 290 R CB -0.038 30.241 30.300 -0.036 0.000 0.861 290 R HN -0.036 nan 8.270 nan 0.000 0.442 291 R N -0.065 120.348 120.500 -0.146 0.000 2.246 291 R HA 0.106 4.447 4.340 0.001 0.000 0.199 291 R C 0.646 176.797 176.300 -0.249 0.000 0.984 291 R CA 1.108 57.096 56.100 -0.187 0.000 1.015 291 R CB 0.236 30.414 30.300 -0.205 0.000 0.930 291 R HN 0.322 nan 8.270 nan 0.000 0.475 292 N N -1.281 117.234 118.700 -0.310 0.000 2.193 292 N HA 0.062 4.803 4.740 0.001 0.000 0.210 292 N C -0.561 174.878 175.510 -0.117 0.000 1.215 292 N CA 0.679 53.556 53.050 -0.289 0.000 0.901 292 N CB 1.132 39.259 38.487 -0.599 0.000 1.060 292 N HN 0.006 nan 8.380 nan 0.000 0.508 293 S N -0.072 115.584 115.700 -0.073 0.000 3.261 293 S HA -0.118 4.352 4.470 0.001 0.000 0.287 293 S C -0.229 174.384 174.600 0.022 0.000 1.281 293 S CA 0.578 58.767 58.200 -0.019 0.000 1.053 293 S CB -1.351 61.834 63.200 -0.024 0.000 1.251 293 S HN 0.174 nan 8.310 nan 0.000 0.659 294 V N 1.606 121.559 119.914 0.065 0.000 2.760 294 V HA 0.484 4.604 4.120 0.001 0.000 0.309 294 V C -2.544 173.677 176.094 0.212 0.000 1.077 294 V CA -2.042 60.332 62.300 0.123 0.000 0.910 294 V CB 2.337 34.250 31.823 0.150 0.000 1.008 294 V HN -0.107 nan 8.190 nan 0.000 0.424 295 P HA 0.209 nan 4.420 nan 0.000 0.271 295 P C 1.060 178.394 177.300 0.057 0.000 1.216 295 P CA -0.099 63.070 63.100 0.115 0.000 0.776 295 P CB 0.839 32.577 31.700 0.063 0.000 0.881 296 L N 2.621 123.832 121.223 -0.019 0.000 1.997 296 L HA -0.243 4.097 4.340 0.001 0.000 0.216 296 L C 1.996 178.745 176.870 -0.202 0.000 1.074 296 L CA 2.933 57.600 54.840 -0.290 0.000 0.763 296 L CB -1.081 40.842 42.059 -0.227 0.000 0.890 296 L HN 0.478 nan 8.230 nan 0.000 0.434 297 T N -3.099 111.401 114.554 -0.089 0.000 2.946 297 T HA -0.265 4.086 4.350 0.001 0.000 0.271 297 T C 1.843 176.509 174.700 -0.057 0.000 1.104 297 T CA 1.295 63.359 62.100 -0.060 0.000 1.114 297 T CB -0.330 68.551 68.868 0.021 0.000 0.867 297 T HN 0.402 nan 8.240 nan 0.000 0.513 298 R N 0.649 121.126 120.500 -0.040 0.000 2.123 298 R HA 0.346 4.686 4.340 0.001 0.000 0.209 298 R C 2.714 178.996 176.300 -0.030 0.000 1.078 298 R CA 0.820 56.909 56.100 -0.020 0.000 1.028 298 R CB -0.516 29.793 30.300 0.015 0.000 0.939 298 R HN 0.398 nan 8.270 nan 0.000 0.463 299 A N 2.358 125.153 122.820 -0.043 0.000 1.877 299 A HA -0.128 4.192 4.320 0.001 0.000 0.216 299 A C 2.152 179.690 177.584 -0.077 0.000 1.186 299 A CA 1.575 53.592 52.037 -0.033 0.000 0.620 299 A CB -0.741 18.261 19.000 0.002 0.000 0.822 299 A HN 0.530 nan 8.150 nan 0.000 0.443 300 I N -0.614 119.870 120.570 -0.144 0.000 2.657 300 I HA -0.112 4.058 4.170 0.001 0.000 0.261 300 I C 1.561 177.652 176.117 -0.043 0.000 1.212 300 I CA 1.463 62.702 61.300 -0.103 0.000 1.453 300 I CB -0.563 37.368 38.000 -0.115 0.000 1.092 300 I HN 0.162 nan 8.210 nan 0.000 0.452 301 V N -2.423 117.465 119.914 -0.043 0.000 3.421 301 V HA 0.249 4.369 4.120 0.001 0.000 0.316 301 V C 1.912 177.984 176.094 -0.037 0.000 1.347 301 V CA 0.004 62.289 62.300 -0.025 0.000 1.183 301 V CB -0.573 31.230 31.823 -0.033 0.000 1.092 301 V HN 0.183 nan 8.190 nan 0.000 0.433 302 K N 1.220 121.597 120.400 -0.039 0.000 2.057 302 K HA -0.054 4.267 4.320 0.001 0.000 0.207 302 K C 0.821 177.373 176.600 -0.080 0.000 1.049 302 K CA 1.565 57.823 56.287 -0.048 0.000 0.931 302 K CB -0.148 32.332 32.500 -0.032 0.000 0.714 302 K HN 0.562 nan 8.250 nan 0.000 0.440 303 D N 0.785 121.134 120.400 -0.085 0.000 2.501 303 D HA 0.034 4.674 4.640 0.001 0.000 0.226 303 D C 0.295 176.498 176.300 -0.161 0.000 1.198 303 D CA 0.087 54.007 54.000 -0.134 0.000 0.830 303 D CB 0.621 41.358 40.800 -0.104 0.000 1.014 303 D HN 0.230 nan 8.370 nan 0.000 0.496 304 T N -1.801 112.690 114.554 -0.104 0.000 2.940 304 T HA 0.730 5.081 4.350 0.001 0.000 0.288 304 T C -0.263 174.480 174.700 0.071 0.000 1.045 304 T CA -0.673 61.432 62.100 0.009 0.000 1.018 304 T CB 2.547 71.507 68.868 0.154 0.000 1.151 304 T HN 0.348 nan 8.240 nan 0.000 0.529 305 H N -2.640 116.452 119.070 0.036 0.000 2.935 305 H HA 0.543 5.100 4.556 0.001 0.000 0.297 305 H C 0.364 175.708 175.328 0.027 0.000 1.423 305 H CA -0.989 55.069 56.048 0.015 0.000 1.161 305 H CB 0.491 30.246 29.762 -0.012 0.000 1.841 305 H HN 1.371 nan 8.280 nan 0.000 0.506 306 G N 0.635 109.451 108.800 0.027 0.000 2.552 306 G HA2 -0.353 3.607 3.960 0.001 0.000 0.265 306 G HA3 -0.353 3.607 3.960 0.001 0.000 0.265 306 G C 0.187 175.032 174.900 -0.091 0.000 1.234 306 G CA 0.781 45.828 45.100 -0.087 0.000 0.944 306 G HN 0.755 nan 8.290 nan 0.000 0.568 307 D N -0.843 119.431 120.400 -0.209 0.000 2.178 307 D HA -0.026 4.614 4.640 0.001 0.000 0.202 307 D C 1.848 178.054 176.300 -0.157 0.000 0.974 307 D CA 1.847 55.593 54.000 -0.425 0.000 0.841 307 D CB -0.165 40.034 40.800 -1.002 0.000 0.953 307 D HN 0.463 nan 8.370 nan 0.000 0.478 308 Y N 1.728 122.014 120.300 -0.023 0.000 2.133 308 Y HA -0.193 4.357 4.550 0.001 0.000 0.287 308 Y C 2.420 178.361 175.900 0.068 0.000 1.134 308 Y CA 2.076 60.276 58.100 0.166 0.000 1.133 308 Y CB -0.061 38.481 38.460 0.136 0.000 0.987 308 Y HN -0.088 nan 8.280 nan 0.000 0.502 309 E N 0.470 120.829 120.200 0.264 0.000 2.058 309 E HA -0.325 4.025 4.350 0.001 0.000 0.194 309 E C 2.246 178.812 176.600 -0.058 0.000 0.997 309 E CA 1.782 58.245 56.400 0.105 0.000 0.801 309 E CB -0.251 29.519 29.700 0.117 0.000 0.746 309 E HN 0.455 nan 8.360 nan 0.000 0.450 310 K N 0.436 120.801 120.400 -0.058 0.000 2.020 310 K HA -0.163 4.158 4.320 0.001 0.000 0.212 310 K C 2.282 178.819 176.600 -0.105 0.000 1.050 310 K CA 1.657 57.891 56.287 -0.088 0.000 0.929 310 K CB -0.318 32.129 32.500 -0.088 0.000 0.714 310 K HN 0.230 nan 8.250 nan 0.000 0.443 311 L N 0.579 121.751 121.223 -0.086 0.000 2.056 311 L HA -0.166 4.175 4.340 0.001 0.000 0.207 311 L C 2.297 179.000 176.870 -0.279 0.000 1.078 311 L CA 0.971 55.729 54.840 -0.136 0.000 0.749 311 L CB -0.271 41.784 42.059 -0.007 0.000 0.901 311 L HN 0.316 nan 8.230 nan 0.000 0.433 312 L N -0.032 120.988 121.223 -0.338 0.000 2.012 312 L HA -0.270 4.071 4.340 0.001 0.000 0.210 312 L C 2.354 179.077 176.870 -0.244 0.000 1.073 312 L CA 1.828 56.453 54.840 -0.358 0.000 0.748 312 L CB -0.413 41.405 42.059 -0.401 0.000 0.891 312 L HN 0.172 nan 8.230 nan 0.000 0.431 313 L N -2.036 119.072 121.223 -0.191 0.000 2.046 313 L HA -0.212 4.128 4.340 0.001 0.000 0.208 313 L C 2.419 179.241 176.870 -0.080 0.000 1.077 313 L CA 0.950 55.704 54.840 -0.144 0.000 0.747 313 L CB -0.630 41.288 42.059 -0.234 0.000 0.896 313 L HN 0.091 nan 8.230 nan 0.000 0.432 314 V N 0.178 120.023 119.914 -0.116 0.000 2.392 314 V HA -0.293 3.827 4.120 0.001 0.000 0.249 314 V C 2.330 178.272 176.094 -0.253 0.000 1.059 314 V CA 1.646 63.868 62.300 -0.131 0.000 1.051 314 V CB -0.348 31.335 31.823 -0.234 0.000 0.658 314 V HN 0.370 nan 8.190 nan 0.000 0.455 315 L N -0.124 120.875 121.223 -0.372 0.000 2.217 315 L HA 0.007 4.347 4.340 0.001 0.000 0.211 315 L C 2.307 179.014 176.870 -0.271 0.000 1.107 315 L CA 1.155 55.698 54.840 -0.495 0.000 0.783 315 L CB -0.537 41.131 42.059 -0.651 0.000 0.919 315 L HN 0.341 nan 8.230 nan 0.000 0.442 316 A N -0.361 122.350 122.820 -0.182 0.000 2.276 316 A HA 0.346 4.667 4.320 0.001 0.000 0.212 316 A C 1.589 179.152 177.584 -0.034 0.000 1.230 316 A CA 0.684 52.660 52.037 -0.101 0.000 0.844 316 A CB -0.485 18.458 19.000 -0.096 0.000 0.860 316 A HN 0.516 nan 8.150 nan 0.000 0.486 317 G N -1.510 107.280 108.800 -0.018 0.000 2.159 317 G HA2 -0.247 3.713 3.960 0.001 0.000 0.227 317 G HA3 -0.247 3.713 3.960 0.001 0.000 0.227 317 G C 0.061 174.990 174.900 0.050 0.000 0.986 317 G CA 0.243 45.359 45.100 0.025 0.000 0.651 317 G HN 0.824 nan 8.290 nan 0.000 0.523 318 H N 0.405 119.465 119.070 -0.016 0.000 2.764 318 H HA 0.512 5.068 4.556 0.001 0.000 0.341 318 H C 1.498 176.844 175.328 0.030 0.000 1.072 318 H CA 0.981 57.028 56.048 -0.002 0.000 1.444 318 H CB 1.171 30.921 29.762 -0.021 0.000 1.458 318 H HN 0.434 nan 8.280 nan 0.000 0.572 319 V N 1.927 121.628 119.914 -0.355 0.000 3.669 319 V HA 0.213 4.334 4.120 0.001 0.000 0.203 319 V C 1.138 177.172 176.094 -0.100 0.000 1.149 319 V CA 0.663 62.876 62.300 -0.145 0.000 1.346 319 V CB -0.226 31.526 31.823 -0.119 0.000 1.510 319 V HN 0.762 nan 8.190 nan 0.000 0.506 320 E N 0.573 120.696 120.200 -0.130 0.000 2.175 320 E HA 0.319 4.670 4.350 0.001 0.000 0.193 320 E C 0.409 176.993 176.600 -0.027 0.000 0.962 320 E CA 0.303 56.669 56.400 -0.056 0.000 0.981 320 E CB -0.360 29.310 29.700 -0.050 0.000 1.093 320 E HN 0.593 nan 8.360 nan 0.000 0.483 321 N N 0.000 118.675 118.700 -0.042 0.000 1.763 321 N HA 0.000 4.740 4.740 0.001 0.000 0.220 321 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 321 N CB 0.000 38.522 38.487 0.058 0.000 1.341 321 N HN 0.000 nan 8.380 nan 0.000 0.667