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 2dsb_1_A DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHANAKPFE DATA SEQUENCE VPFLKF 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.675 176.600 0.126 0.000 0.988 14 K CA 0.000 56.341 56.287 0.089 0.000 0.838 14 K CB 0.000 32.533 32.500 0.054 0.000 1.064 15 Q N -0.068 119.790 119.800 0.097 0.000 2.248 15 Q HA 0.483 4.823 4.340 -0.001 0.000 0.263 15 Q C -1.258 174.828 176.000 0.144 0.000 1.007 15 Q CA -1.066 54.768 55.803 0.050 0.000 0.877 15 Q CB 1.690 30.437 28.738 0.015 0.000 1.315 15 Q HN 0.178 nan 8.270 nan 0.000 0.454 16 Y N -2.453 117.887 120.300 0.066 0.000 2.677 16 Y HA 0.485 5.034 4.550 -0.001 0.000 0.334 16 Y C -1.450 174.502 175.900 0.087 0.000 1.196 16 Y CA -1.508 56.619 58.100 0.046 0.000 1.059 16 Y CB 0.639 39.117 38.460 0.030 0.000 1.315 16 Y HN 0.361 nan 8.280 nan 0.000 0.455 17 I N 3.450 124.177 120.570 0.260 0.000 2.416 17 I HA 0.171 4.341 4.170 -0.001 0.000 0.288 17 I C 0.863 177.146 176.117 0.278 0.000 1.051 17 I CA -0.011 61.407 61.300 0.197 0.000 1.375 17 I CB 0.796 38.867 38.000 0.119 0.000 1.407 17 I HN 0.870 nan 8.210 nan 0.000 0.516 18 I N 4.112 124.799 120.570 0.196 0.000 2.385 18 I HA -0.086 4.083 4.170 -0.001 0.000 0.244 18 I C 0.851 177.047 176.117 0.133 0.000 1.089 18 I CA 0.831 62.249 61.300 0.198 0.000 1.410 18 I CB 0.175 38.242 38.000 0.112 0.000 1.117 18 I HN 0.752 nan 8.210 nan 0.000 0.429 19 S N -0.714 115.049 115.700 0.105 0.000 2.588 19 S HA 0.509 4.979 4.470 -0.001 0.000 0.269 19 S C -0.976 173.673 174.600 0.081 0.000 1.157 19 S CA -0.926 57.323 58.200 0.081 0.000 0.824 19 S CB 2.486 65.724 63.200 0.063 0.000 1.126 19 S HN 0.115 nan 8.310 nan 0.000 0.464 20 E N 0.033 120.272 120.200 0.065 0.000 2.260 20 E HA 0.411 4.761 4.350 -0.001 0.000 0.266 20 E C -1.673 174.958 176.600 0.051 0.000 0.887 20 E CA -0.354 56.085 56.400 0.065 0.000 0.777 20 E CB 1.956 31.691 29.700 0.058 0.000 1.205 20 E HN 0.670 nan 8.360 nan 0.000 0.414 21 E N 2.745 122.976 120.200 0.052 0.000 2.191 21 E HA 0.266 4.616 4.350 -0.001 0.000 0.263 21 E C -0.749 175.874 176.600 0.038 0.000 0.881 21 E CA -0.678 55.746 56.400 0.040 0.000 0.757 21 E CB 2.210 31.931 29.700 0.036 0.000 1.147 21 E HN 0.361 nan 8.360 nan 0.000 0.414 22 L N 4.503 125.744 121.223 0.030 0.000 2.559 22 L HA 0.024 4.364 4.340 -0.001 0.000 0.274 22 L C 0.343 177.227 176.870 0.025 0.000 1.205 22 L CA 0.447 55.303 54.840 0.027 0.000 0.907 22 L CB 0.304 42.374 42.059 0.018 0.000 1.153 22 L HN 0.767 nan 8.230 nan 0.000 0.490 23 I N 2.437 123.023 120.570 0.027 0.000 2.499 23 I HA 0.050 4.220 4.170 -0.001 0.000 0.243 23 I C 0.767 176.894 176.117 0.017 0.000 1.085 23 I CA 0.499 61.812 61.300 0.023 0.000 1.422 23 I CB 0.284 38.300 38.000 0.026 0.000 1.165 23 I HN 0.630 nan 8.210 nan 0.000 0.440 24 S N 0.001 115.712 115.700 0.018 0.000 2.541 24 S HA 0.386 4.856 4.470 -0.001 0.000 0.271 24 S C -1.315 173.293 174.600 0.013 0.000 1.133 24 S CA -0.591 57.617 58.200 0.013 0.000 0.876 24 S CB 1.739 64.948 63.200 0.014 0.000 1.105 24 S HN 0.244 nan 8.310 nan 0.000 0.470 25 E N 2.261 122.463 120.200 0.004 0.000 2.275 25 E HA 0.598 4.948 4.350 -0.001 0.000 0.270 25 E C -0.058 176.531 176.600 -0.017 0.000 0.882 25 E CA -0.756 55.642 56.400 -0.004 0.000 0.758 25 E CB 1.504 31.195 29.700 -0.014 0.000 1.195 25 E HN 0.739 nan 8.360 nan 0.000 0.419 26 G N 2.472 111.263 108.800 -0.015 0.000 2.702 26 G HA2 0.120 4.079 3.960 -0.001 0.000 0.254 26 G HA3 0.120 4.079 3.960 -0.001 0.000 0.254 26 G C 0.412 175.238 174.900 -0.122 0.000 1.380 26 G CA -0.281 44.800 45.100 -0.033 0.000 1.042 26 G HN 0.575 nan 8.290 nan 0.000 0.557 27 K N -1.505 118.762 120.400 -0.223 0.000 2.116 27 K HA 0.031 4.351 4.320 -0.001 0.000 0.203 27 K C 1.642 177.767 176.600 -0.792 0.000 1.052 27 K CA 1.008 56.949 56.287 -0.578 0.000 0.952 27 K CB -0.029 32.029 32.500 -0.737 0.000 0.729 27 K HN 0.626 nan 8.250 nan 0.000 0.446 28 W N -0.153 121.154 121.300 0.012 0.000 2.865 28 W HA 0.245 4.904 4.660 -0.001 0.000 0.300 28 W C -0.223 176.303 176.519 0.012 0.000 1.096 28 W CA -0.680 56.672 57.345 0.012 0.000 1.524 28 W CB 0.873 30.341 29.460 0.012 0.000 0.991 28 W HN -0.302 nan 8.180 nan 0.000 0.571 29 V N 1.470 121.498 119.914 0.189 0.000 3.040 29 V HA 0.533 4.652 4.120 -0.001 0.000 0.312 29 V C -0.389 175.746 176.094 0.069 0.000 1.115 29 V CA -1.397 60.979 62.300 0.126 0.000 0.998 29 V CB 2.158 34.053 31.823 0.120 0.000 1.042 29 V HN -0.040 nan 8.190 nan 0.000 0.433 30 K N 2.070 122.505 120.400 0.058 0.000 2.502 30 K HA 0.828 5.148 4.320 -0.001 0.000 0.257 30 K C -1.939 174.688 176.600 0.046 0.000 0.938 30 K CA -0.836 55.476 56.287 0.041 0.000 0.819 30 K CB 2.656 35.173 32.500 0.029 0.000 1.333 30 K HN 0.471 nan 8.250 nan 0.000 0.434 31 L N 1.204 122.452 121.223 0.042 0.000 2.322 31 L HA 0.517 4.857 4.340 -0.001 0.000 0.281 31 L C -1.191 175.709 176.870 0.049 0.000 1.014 31 L CA 0.199 55.067 54.840 0.048 0.000 0.815 31 L CB 1.569 43.652 42.059 0.040 0.000 1.247 31 L HN 0.858 nan 8.230 nan 0.000 0.421 32 E N 3.088 123.327 120.200 0.065 0.000 2.317 32 E HA 0.340 4.690 4.350 -0.001 0.000 0.270 32 E C -1.435 175.219 176.600 0.090 0.000 0.885 32 E CA -0.998 55.442 56.400 0.068 0.000 0.760 32 E CB 2.246 31.986 29.700 0.066 0.000 1.227 32 E HN 0.443 nan 8.360 nan 0.000 0.434 33 K N 1.858 122.306 120.400 0.081 0.000 2.267 33 K HA 0.231 4.551 4.320 -0.001 0.000 0.282 33 K C -1.044 175.628 176.600 0.120 0.000 1.078 33 K CA -0.012 56.333 56.287 0.096 0.000 0.903 33 K CB 0.720 33.259 32.500 0.066 0.000 1.111 33 K HN 0.362 nan 8.250 nan 0.000 0.475 34 T N 3.011 117.673 114.554 0.180 0.000 2.795 34 T HA 0.243 4.592 4.350 -0.001 0.000 0.282 34 T C -0.643 174.199 174.700 0.237 0.000 0.980 34 T CA -0.384 61.833 62.100 0.195 0.000 1.012 34 T CB 1.443 70.432 68.868 0.202 0.000 0.936 34 T HN 0.483 nan 8.240 nan 0.000 0.457 35 T N 4.171 118.832 114.554 0.179 0.000 2.792 35 T HA 0.618 4.967 4.350 -0.001 0.000 0.280 35 T C -0.991 173.805 174.700 0.160 0.000 0.990 35 T CA -0.695 61.481 62.100 0.127 0.000 0.960 35 T CB 0.374 69.276 68.868 0.056 0.000 0.939 35 T HN 0.633 nan 8.240 nan 0.000 0.439 36 Y N 0.478 120.767 120.300 -0.018 0.000 2.615 36 Y HA 0.759 5.309 4.550 -0.000 0.000 0.341 36 Y C -0.892 174.899 175.900 -0.180 0.000 1.089 36 Y CA -1.796 56.244 58.100 -0.101 0.000 1.049 36 Y CB 1.539 39.941 38.460 -0.098 0.000 1.296 36 Y HN 0.391 nan 8.280 nan 0.000 0.470 37 M N 4.364 123.777 119.600 -0.311 0.000 2.113 37 M HA 0.193 4.673 4.480 -0.001 0.000 0.352 37 M C -0.917 175.259 176.300 -0.206 0.000 1.170 37 M CA -0.368 54.676 55.300 -0.427 0.000 1.053 37 M CB 0.710 32.820 32.600 -0.817 0.000 1.601 37 M HN 1.072 nan 8.290 nan 0.000 0.459 38 D N 6.134 126.439 120.400 -0.158 0.000 2.398 38 D HA 0.257 4.897 4.640 -0.001 0.000 0.247 38 D C -2.257 174.034 176.300 -0.014 0.000 1.227 38 D CA -1.487 52.514 54.000 0.002 0.000 0.980 38 D CB 0.021 40.823 40.800 0.003 0.000 1.106 38 D HN 0.256 nan 8.370 nan 0.000 0.493 39 P HA -0.100 nan 4.420 nan 0.000 0.216 39 P C 0.684 177.990 177.300 0.011 0.000 1.153 39 P CA 2.254 65.366 63.100 0.019 0.000 0.858 39 P CB -0.201 31.515 31.700 0.027 0.000 0.789 40 T N -4.210 110.347 114.554 0.005 0.000 3.341 40 T HA 0.482 4.832 4.350 -0.001 0.000 0.234 40 T C 1.392 176.087 174.700 -0.009 0.000 0.890 40 T CA 0.051 62.152 62.100 0.002 0.000 0.952 40 T CB -1.033 67.837 68.868 0.004 0.000 1.146 40 T HN 0.314 nan 8.240 nan 0.000 0.591 41 G N 1.609 110.401 108.800 -0.015 0.000 2.562 41 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.241 41 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.241 41 G C 0.281 175.148 174.900 -0.054 0.000 1.120 41 G CA 0.515 45.602 45.100 -0.022 0.000 0.673 41 G HN 0.849 nan 8.290 nan 0.000 0.519 42 K N 1.432 121.798 120.400 -0.057 0.000 2.508 42 K HA 0.295 4.615 4.320 -0.001 0.000 0.273 42 K C -0.334 176.179 176.600 -0.145 0.000 0.964 42 K CA 1.202 57.440 56.287 -0.081 0.000 0.948 42 K CB -0.035 32.425 32.500 -0.067 0.000 0.917 42 K HN 0.235 nan 8.250 nan 0.000 0.512 43 T N 3.718 118.179 114.554 -0.156 0.000 2.792 43 T HA 0.417 4.767 4.350 -0.001 0.000 0.280 43 T C -0.639 173.898 174.700 -0.272 0.000 0.990 43 T CA -0.687 61.273 62.100 -0.232 0.000 0.960 43 T CB 1.122 69.900 68.868 -0.151 0.000 0.939 43 T HN 0.523 nan 8.240 nan 0.000 0.439 44 R N 0.839 121.042 120.500 -0.495 0.000 2.912 44 R HA 0.787 5.127 4.340 -0.001 0.000 0.262 44 R C -0.046 176.058 176.300 -0.325 0.000 1.057 44 R CA -1.009 54.845 56.100 -0.410 0.000 0.981 44 R CB 1.655 31.699 30.300 -0.427 0.000 1.201 44 R HN 0.727 nan 8.270 nan 0.000 0.484 45 T N -2.627 111.912 114.554 -0.026 0.000 2.950 45 T HA 0.602 4.951 4.350 -0.001 0.000 0.288 45 T C -1.030 173.902 174.700 0.385 0.000 1.035 45 T CA -0.769 61.419 62.100 0.147 0.000 1.028 45 T CB 2.015 70.929 68.868 0.076 0.000 1.109 45 T HN 0.571 nan 8.240 nan 0.000 0.514 46 W N 0.772 122.170 121.300 0.164 0.000 3.479 46 W HA 0.346 5.005 4.660 -0.001 0.000 0.304 46 W C -1.751 174.813 176.519 0.074 0.000 1.243 46 W CA -0.676 56.752 57.345 0.137 0.000 1.202 46 W CB 1.615 31.173 29.460 0.164 0.000 1.346 46 W HN 0.933 nan 8.180 nan 0.000 0.539 47 E N 2.961 123.194 120.200 0.055 0.000 2.167 47 E HA 0.425 4.775 4.350 -0.001 0.000 0.284 47 E C -0.443 176.331 176.600 0.290 0.000 1.016 47 E CA -0.126 56.345 56.400 0.118 0.000 0.817 47 E CB 1.672 31.356 29.700 -0.026 0.000 1.080 47 E HN 0.146 nan 8.360 nan 0.000 0.397 48 S N 1.619 117.474 115.700 0.258 0.000 2.536 48 S HA 0.444 4.914 4.470 -0.001 0.000 0.298 48 S C -0.383 174.293 174.600 0.126 0.000 1.083 48 S CA -0.823 57.511 58.200 0.224 0.000 0.995 48 S CB 1.829 65.134 63.200 0.176 0.000 1.058 48 S HN 0.216 nan 8.310 nan 0.000 0.488 49 V N 2.719 122.696 119.914 0.106 0.000 2.483 49 V HA 0.554 4.674 4.120 -0.001 0.000 0.295 49 V C -0.214 175.916 176.094 0.060 0.000 1.035 49 V CA -0.505 61.840 62.300 0.075 0.000 0.896 49 V CB 1.438 33.302 31.823 0.068 0.000 0.986 49 V HN 0.775 nan 8.190 nan 0.000 0.447 50 K N 3.320 123.753 120.400 0.055 0.000 2.502 50 K HA 0.594 4.914 4.320 -0.001 0.000 0.257 50 K C -0.906 175.730 176.600 0.059 0.000 0.938 50 K CA -0.928 55.388 56.287 0.049 0.000 0.819 50 K CB 2.938 35.463 32.500 0.041 0.000 1.333 50 K HN 0.528 nan 8.250 nan 0.000 0.434 51 R N 0.461 120.999 120.500 0.063 0.000 2.404 51 R HA 0.117 4.457 4.340 -0.001 0.000 0.291 51 R C 1.068 177.418 176.300 0.084 0.000 1.025 51 R CA -0.089 56.065 56.100 0.090 0.000 0.991 51 R CB 0.954 31.309 30.300 0.092 0.000 1.053 51 R HN 0.791 nan 8.270 nan 0.000 0.479 52 T N -2.917 111.698 114.554 0.102 0.000 3.085 52 T HA -0.091 4.259 4.350 -0.001 0.000 0.263 52 T C 1.461 176.208 174.700 0.079 0.000 1.127 52 T CA 1.122 63.259 62.100 0.061 0.000 1.103 52 T CB -0.087 68.784 68.868 0.006 0.000 0.921 52 T HN 0.693 nan 8.240 nan 0.000 0.510 53 T N -1.039 113.595 114.554 0.134 0.000 3.100 53 T HA 0.242 4.591 4.350 -0.001 0.000 0.253 53 T C 0.884 175.636 174.700 0.086 0.000 1.118 53 T CA -0.478 61.703 62.100 0.136 0.000 1.058 53 T CB -0.233 68.753 68.868 0.195 0.000 0.953 53 T HN 0.228 nan 8.240 nan 0.000 0.515 54 R N 2.683 123.223 120.500 0.068 0.000 2.484 54 R HA 0.240 4.580 4.340 -0.001 0.000 0.293 54 R C -0.425 175.898 176.300 0.040 0.000 1.023 54 R CA 0.207 56.335 56.100 0.048 0.000 1.037 54 R CB -0.023 30.300 30.300 0.038 0.000 0.951 54 R HN 0.322 nan 8.270 nan 0.000 0.418 55 K N 3.237 123.659 120.400 0.037 0.000 2.110 55 K HA 0.194 4.514 4.320 -0.001 0.000 0.263 55 K C -0.357 176.258 176.600 0.027 0.000 0.975 55 K CA -0.863 55.443 56.287 0.032 0.000 0.895 55 K CB 1.002 33.523 32.500 0.034 0.000 1.060 55 K HN 0.513 nan 8.250 nan 0.000 0.448 56 E N 2.483 122.696 120.200 0.022 0.000 2.414 56 E HA -0.096 4.254 4.350 -0.001 0.000 0.263 56 E C -0.333 176.280 176.600 0.021 0.000 1.000 56 E CA 0.566 56.977 56.400 0.018 0.000 0.914 56 E CB 0.586 30.295 29.700 0.015 0.000 0.948 56 E HN 0.495 nan 8.360 nan 0.000 0.444 57 Q N 0.069 119.881 119.800 0.020 0.000 2.451 57 Q HA -0.174 4.165 4.340 -0.001 0.000 0.305 57 Q C -0.697 175.327 176.000 0.040 0.000 1.345 57 Q CA 0.840 56.658 55.803 0.025 0.000 0.854 57 Q CB -1.469 27.282 28.738 0.021 0.000 1.162 57 Q HN 0.477 nan 8.270 nan 0.000 0.440 58 T N -1.331 113.249 114.554 0.043 0.000 2.840 58 T HA 0.697 5.046 4.350 -0.001 0.000 0.317 58 T C -0.747 173.985 174.700 0.052 0.000 1.401 58 T CA -0.298 61.842 62.100 0.067 0.000 1.028 58 T CB 1.707 70.609 68.868 0.056 0.000 1.317 58 T HN 0.331 nan 8.240 nan 0.000 0.495 59 A N 0.515 123.379 122.820 0.074 0.000 2.286 59 A HA 0.521 4.841 4.320 -0.001 0.000 0.286 59 A C 1.064 178.666 177.584 0.029 0.000 1.097 59 A CA -0.418 51.620 52.037 0.002 0.000 0.821 59 A CB 0.130 19.067 19.000 -0.104 0.000 1.076 59 A HN 0.933 nan 8.150 nan 0.000 0.490 60 D N 0.462 120.867 120.400 0.008 0.000 2.144 60 D HA 0.041 4.681 4.640 -0.001 0.000 0.199 60 D C 0.971 177.289 176.300 0.031 0.000 0.984 60 D CA 2.097 56.111 54.000 0.023 0.000 0.834 60 D CB 0.245 41.056 40.800 0.017 0.000 0.955 60 D HN 0.715 nan 8.370 nan 0.000 0.465 61 G N -0.743 108.075 108.800 0.030 0.000 2.634 61 G HA2 0.458 4.417 3.960 -0.001 0.000 0.309 61 G HA3 0.458 4.417 3.960 -0.001 0.000 0.309 61 G C -1.399 173.536 174.900 0.057 0.000 1.299 61 G CA -0.088 45.036 45.100 0.039 0.000 0.798 61 G HN 0.108 nan 8.290 nan 0.000 0.490 62 V N -3.313 116.631 119.914 0.049 0.000 3.040 62 V HA 0.993 5.112 4.120 -0.001 0.000 0.312 62 V C -0.212 175.901 176.094 0.031 0.000 1.115 62 V CA -0.623 61.710 62.300 0.055 0.000 0.998 62 V CB 1.364 33.217 31.823 0.049 0.000 1.042 62 V HN 2.197 nan 8.190 nan 0.000 0.433 63 A N 1.926 124.754 122.820 0.014 0.000 2.374 63 A HA 0.876 5.195 4.320 -0.001 0.000 0.305 63 A C -0.948 176.580 177.584 -0.094 0.000 1.053 63 A CA -0.659 51.380 52.037 0.003 0.000 0.726 63 A CB 1.912 20.935 19.000 0.038 0.000 1.229 63 A HN 1.490 nan 8.150 nan 0.000 0.431 64 V N 3.305 123.157 119.914 -0.105 0.000 2.384 64 V HA 0.366 4.486 4.120 -0.001 0.000 0.287 64 V C -0.209 175.661 176.094 -0.374 0.000 1.020 64 V CA -0.176 62.013 62.300 -0.186 0.000 0.850 64 V CB 1.252 33.030 31.823 -0.075 0.000 0.987 64 V HN 0.729 nan 8.190 nan 0.000 0.436 65 I N 7.705 127.943 120.570 -0.553 0.000 2.276 65 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 65 I C -2.247 173.691 176.117 -0.298 0.000 1.109 65 I CA -1.605 59.272 61.300 -0.705 0.000 1.229 65 I CB 1.447 38.902 38.000 -0.908 0.000 1.452 65 I HN 0.432 nan 8.210 nan 0.000 0.497 66 P HA 0.150 nan 4.420 nan 0.000 0.283 66 P C -0.297 176.944 177.300 -0.098 0.000 1.412 66 P CA -0.260 62.775 63.100 -0.109 0.000 0.912 66 P CB 0.952 32.606 31.700 -0.076 0.000 1.132 67 V N 5.684 125.545 119.914 -0.088 0.000 2.352 67 V HA 0.026 4.146 4.120 -0.001 0.000 0.253 67 V C 0.906 176.946 176.094 -0.089 0.000 1.083 67 V CA -0.559 61.709 62.300 -0.054 0.000 0.993 67 V CB 0.221 32.032 31.823 -0.020 0.000 1.111 67 V HN 0.402 nan 8.190 nan 0.000 0.490 68 L N 6.562 127.712 121.223 -0.121 0.000 2.433 68 L HA 0.277 4.617 4.340 -0.001 0.000 0.275 68 L C 0.245 177.054 176.870 -0.101 0.000 1.128 68 L CA 0.801 55.533 54.840 -0.180 0.000 0.875 68 L CB 0.307 42.221 42.059 -0.241 0.000 1.171 68 L HN 0.683 nan 8.230 nan 0.000 0.463 69 Q N 5.106 124.847 119.800 -0.097 0.000 2.306 69 Q HA 0.738 5.078 4.340 -0.001 0.000 0.265 69 Q C -0.831 175.116 176.000 -0.089 0.000 1.022 69 Q CA -0.881 54.884 55.803 -0.063 0.000 0.853 69 Q CB 2.354 31.069 28.738 -0.038 0.000 1.327 69 Q HN 0.553 nan 8.270 nan 0.000 0.449 70 R N -0.119 120.331 120.500 -0.083 0.000 2.698 70 R HA 0.385 4.725 4.340 -0.001 0.000 0.275 70 R C -1.132 175.145 176.300 -0.039 0.000 1.001 70 R CA -0.561 55.469 56.100 -0.116 0.000 0.896 70 R CB 2.100 32.215 30.300 -0.307 0.000 1.218 70 R HN 0.508 nan 8.270 nan 0.000 0.462 71 T N 3.664 118.198 114.554 -0.033 0.000 2.902 71 T HA 0.141 4.491 4.350 -0.001 0.000 0.301 71 T C 0.663 175.383 174.700 0.033 0.000 1.012 71 T CA 0.019 62.119 62.100 -0.000 0.000 1.151 71 T CB 0.050 68.914 68.868 -0.007 0.000 0.946 71 T HN 0.588 nan 8.240 nan 0.000 0.542 72 L N 1.489 122.736 121.223 0.040 0.000 3.781 72 L HA -0.211 4.128 4.340 -0.001 0.000 0.426 72 L C 0.439 177.362 176.870 0.089 0.000 1.197 72 L CA 0.596 55.467 54.840 0.052 0.000 0.907 72 L CB -1.900 40.183 42.059 0.041 0.000 1.812 72 L HN 0.794 nan 8.230 nan 0.000 0.956 73 H N -0.462 118.575 119.070 -0.055 0.000 2.961 73 H HA 0.384 4.939 4.556 -0.000 0.000 0.371 73 H C -0.456 174.798 175.328 -0.123 0.000 1.190 73 H CA -0.543 55.425 56.048 -0.134 0.000 1.138 73 H CB 1.571 31.187 29.762 -0.243 0.000 1.816 73 H HN 0.083 nan 8.280 nan 0.000 0.551 74 Y N 0.689 120.908 120.300 -0.136 0.000 2.457 74 Y HA 0.288 4.838 4.550 -0.000 0.000 0.341 74 Y C 0.328 176.315 175.900 0.144 0.000 1.240 74 Y CA -0.674 57.414 58.100 -0.020 0.000 1.437 74 Y CB 0.221 38.606 38.460 -0.123 0.000 1.328 74 Y HN 0.419 nan 8.280 nan 0.000 0.588 75 E N 1.047 121.392 120.200 0.243 0.000 2.349 75 E HA 0.431 4.781 4.350 -0.001 0.000 0.262 75 E C -1.073 175.665 176.600 0.231 0.000 1.088 75 E CA -0.591 55.907 56.400 0.163 0.000 0.899 75 E CB 0.956 30.720 29.700 0.106 0.000 1.044 75 E HN 0.651 nan 8.360 nan 0.000 0.420 76 C N 1.730 121.108 119.300 0.131 0.000 2.712 76 C HA 0.476 4.936 4.460 -0.001 0.000 0.308 76 C C -0.718 174.310 174.990 0.063 0.000 1.201 76 C CA -0.797 58.299 59.018 0.129 0.000 1.554 76 C CB 0.870 28.678 27.740 0.114 0.000 2.117 76 C HN 0.558 nan 8.230 nan 0.000 0.480 77 I N 3.092 123.710 120.570 0.081 0.000 2.321 77 I HA 0.321 4.491 4.170 -0.001 0.000 0.291 77 I C -0.047 176.105 176.117 0.058 0.000 0.998 77 I CA -0.238 61.105 61.300 0.073 0.000 1.227 77 I CB 1.261 39.336 38.000 0.126 0.000 1.368 77 I HN 0.317 nan 8.210 nan 0.000 0.466 78 V N 7.823 127.754 119.914 0.029 0.000 2.432 78 V HA 0.407 4.526 4.120 -0.001 0.000 0.271 78 V C 0.411 176.565 176.094 0.100 0.000 1.046 78 V CA -0.320 62.006 62.300 0.044 0.000 0.945 78 V CB 1.316 33.127 31.823 -0.019 0.000 0.992 78 V HN 0.482 nan 8.190 nan 0.000 0.471 79 L N 5.112 126.388 121.223 0.088 0.000 2.283 79 L HA 0.850 5.190 4.340 -0.001 0.000 0.259 79 L C -0.500 176.415 176.870 0.075 0.000 1.027 79 L CA -1.086 53.796 54.840 0.070 0.000 0.828 79 L CB 2.392 44.450 42.059 -0.002 0.000 1.380 79 L HN 0.558 nan 8.230 nan 0.000 0.425 80 V N -1.193 118.758 119.914 0.063 0.000 2.823 80 V HA 0.628 4.748 4.120 -0.001 0.000 0.312 80 V C -0.962 175.174 176.094 0.071 0.000 1.072 80 V CA -0.803 61.542 62.300 0.075 0.000 0.937 80 V CB 1.807 33.678 31.823 0.080 0.000 1.013 80 V HN 0.766 nan 8.190 nan 0.000 0.430 81 K N 3.487 123.948 120.400 0.101 0.000 2.292 81 K HA 0.742 5.061 4.320 -0.001 0.000 0.257 81 K C -0.951 175.775 176.600 0.210 0.000 0.940 81 K CA -0.421 55.951 56.287 0.142 0.000 0.811 81 K CB 1.842 34.423 32.500 0.135 0.000 1.120 81 K HN 1.111 nan 8.250 nan 0.000 0.428 82 Q N 3.122 123.057 119.800 0.224 0.000 2.522 82 Q HA 0.252 4.592 4.340 -0.001 0.000 0.285 82 Q C -1.530 174.496 176.000 0.042 0.000 0.982 82 Q CA -0.971 54.960 55.803 0.213 0.000 0.805 82 Q CB 0.835 29.659 28.738 0.144 0.000 1.457 82 Q HN 0.491 nan 8.270 nan 0.000 0.394 83 F N 2.127 121.897 119.950 -0.301 0.000 2.504 83 F HA 0.354 4.880 4.527 -0.001 0.000 0.369 83 F C -0.414 175.249 175.800 -0.228 0.000 1.082 83 F CA -0.100 57.564 58.000 -0.560 0.000 1.216 83 F CB 0.668 39.273 39.000 -0.658 0.000 1.108 83 F HN 0.393 nan 8.300 nan 0.000 0.554 84 R N 7.935 127.923 120.500 -0.853 0.000 2.310 84 R HA 0.221 4.560 4.340 -0.001 0.000 0.316 84 R C -2.018 173.853 176.300 -0.715 0.000 1.004 84 R CA -1.880 53.894 56.100 -0.544 0.000 0.900 84 R CB 0.967 31.078 30.300 -0.315 0.000 1.152 84 R HN 0.425 nan 8.270 nan 0.000 0.513 85 P HA -0.185 nan 4.420 nan 0.000 0.220 85 P C -1.309 175.882 177.300 -0.182 0.000 1.155 85 P CA 1.634 64.599 63.100 -0.224 0.000 0.880 85 P CB -0.249 31.451 31.700 0.000 0.000 0.790 86 P HA -0.026 nan 4.420 nan 0.000 0.221 86 P C 1.416 178.642 177.300 -0.123 0.000 1.150 86 P CA 1.243 64.283 63.100 -0.101 0.000 0.800 86 P CB -0.390 31.266 31.700 -0.074 0.000 0.787 87 M N -2.214 117.267 119.600 -0.198 0.000 2.506 87 M HA 0.205 4.685 4.480 -0.001 0.000 0.260 87 M C 1.332 177.520 176.300 -0.186 0.000 1.104 87 M CA 1.122 56.316 55.300 -0.177 0.000 1.112 87 M CB -1.462 31.020 32.600 -0.197 0.000 1.401 87 M HN 0.119 nan 8.290 nan 0.000 0.473 88 G N 1.203 109.836 108.800 -0.279 0.000 2.179 88 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.257 88 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.257 88 G C 0.408 175.233 174.900 -0.125 0.000 1.010 88 G CA 0.356 45.367 45.100 -0.148 0.000 0.736 88 G HN 0.816 nan 8.290 nan 0.000 0.513 89 G N -2.288 106.256 108.800 -0.427 0.000 2.451 89 G HA2 0.580 4.539 3.960 -0.001 0.000 0.292 89 G HA3 0.580 4.539 3.960 -0.001 0.000 0.292 89 G C -0.756 173.978 174.900 -0.276 0.000 1.427 89 G CA -0.783 44.236 45.100 -0.135 0.000 0.792 89 G HN 0.447 nan 8.290 nan 0.000 0.498 90 Y N -0.806 119.518 120.300 0.041 0.000 2.397 90 Y HA 0.473 5.023 4.550 -0.001 0.000 0.335 90 Y C 1.043 176.934 175.900 -0.014 0.000 1.213 90 Y CA 0.177 58.302 58.100 0.042 0.000 1.391 90 Y CB 0.943 39.467 38.460 0.106 0.000 1.293 90 Y HN 0.497 nan 8.280 nan 0.000 0.557 91 C N 3.795 123.162 119.300 0.111 0.000 2.797 91 C HA 0.568 5.027 4.460 -0.001 0.000 0.306 91 C C -0.289 174.736 174.990 0.058 0.000 1.207 91 C CA -1.311 57.735 59.018 0.047 0.000 1.507 91 C CB 1.085 28.812 27.740 -0.023 0.000 2.028 91 C HN 0.634 nan 8.230 nan 0.000 0.475 92 I N 2.672 123.255 120.570 0.022 0.000 2.321 92 I HA 0.430 4.599 4.170 -0.001 0.000 0.291 92 I C -0.038 176.043 176.117 -0.060 0.000 0.998 92 I CA 0.255 61.553 61.300 -0.002 0.000 1.227 92 I CB 0.908 38.901 38.000 -0.012 0.000 1.368 92 I HN 0.740 nan 8.210 nan 0.000 0.466 93 E N 4.690 124.854 120.200 -0.061 0.000 2.446 93 E HA 0.478 4.827 4.350 -0.001 0.000 0.276 93 E C -1.269 175.282 176.600 -0.082 0.000 0.969 93 E CA -0.848 55.488 56.400 -0.107 0.000 0.800 93 E CB 2.186 31.872 29.700 -0.023 0.000 1.341 93 E HN 0.254 nan 8.360 nan 0.000 0.460 94 F N 1.323 121.264 119.950 -0.014 0.000 2.418 94 F HA 0.226 4.753 4.527 -0.001 0.000 0.341 94 F C -1.790 174.000 175.800 -0.017 0.000 1.120 94 F CA -1.823 56.156 58.000 -0.035 0.000 1.232 94 F CB 0.567 39.529 39.000 -0.063 0.000 1.175 94 F HN 0.092 nan 8.300 nan 0.000 0.569 95 P HA 0.141 nan 4.420 nan 0.000 0.265 95 P C -1.059 176.294 177.300 0.088 0.000 1.193 95 P CA 0.340 63.507 63.100 0.111 0.000 0.765 95 P CB 0.768 32.520 31.700 0.088 0.000 0.823 96 A N 2.271 125.126 122.820 0.059 0.000 2.568 96 A HA 0.946 5.265 4.320 -0.001 0.000 0.291 96 A C -0.586 177.008 177.584 0.016 0.000 1.159 96 A CA -0.149 51.913 52.037 0.041 0.000 0.679 96 A CB 1.644 20.676 19.000 0.052 0.000 1.285 96 A HN 0.664 nan 8.150 nan 0.000 0.428 97 G N -1.107 107.699 108.800 0.010 0.000 2.355 97 G HA2 0.540 4.499 3.960 -0.001 0.000 0.296 97 G HA3 0.540 4.499 3.960 -0.001 0.000 0.296 97 G C -1.264 173.636 174.900 0.000 0.000 1.507 97 G CA -0.780 44.316 45.100 -0.006 0.000 0.823 97 G HN 0.829 nan 8.290 nan 0.000 0.569 98 L N 0.193 121.410 121.223 -0.009 0.000 2.466 98 L HA 0.446 4.785 4.340 -0.001 0.000 0.257 98 L C 0.545 177.424 176.870 0.015 0.000 1.189 98 L CA -0.583 54.261 54.840 0.007 0.000 0.813 98 L CB 0.736 42.797 42.059 0.005 0.000 1.118 98 L HN 0.355 nan 8.230 nan 0.000 0.471 99 I N 1.388 121.975 120.570 0.029 0.000 2.337 99 I HA 0.060 4.230 4.170 -0.001 0.000 0.291 99 I C -0.025 176.108 176.117 0.026 0.000 1.046 99 I CA -0.399 60.919 61.300 0.029 0.000 1.324 99 I CB 0.655 38.682 38.000 0.045 0.000 1.409 99 I HN 0.504 nan 8.210 nan 0.000 0.494 100 D N 5.572 125.983 120.400 0.018 0.000 2.360 100 D HA 0.048 4.688 4.640 -0.001 0.000 0.242 100 D C -0.150 176.163 176.300 0.021 0.000 1.184 100 D CA -0.057 53.955 54.000 0.020 0.000 0.930 100 D CB 0.645 41.452 40.800 0.011 0.000 1.161 100 D HN 0.366 nan 8.370 nan 0.000 0.447 101 D N -0.211 120.204 120.400 0.024 0.000 2.493 101 D HA 0.242 4.882 4.640 -0.001 0.000 0.240 101 D C 1.197 177.505 176.300 0.014 0.000 1.142 101 D CA 0.659 54.672 54.000 0.022 0.000 0.872 101 D CB 0.586 41.400 40.800 0.024 0.000 1.173 101 D HN 0.591 nan 8.370 nan 0.000 0.467 102 G N 2.369 111.176 108.800 0.012 0.000 2.221 102 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.265 102 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.265 102 G C 0.176 175.077 174.900 0.003 0.000 1.041 102 G CA 0.585 45.689 45.100 0.007 0.000 0.807 102 G HN 0.617 nan 8.290 nan 0.000 0.502 103 E N 0.191 120.394 120.200 0.004 0.000 2.238 103 E HA 0.630 4.980 4.350 -0.001 0.000 0.267 103 E C 0.636 177.232 176.600 -0.007 0.000 0.887 103 E CA -0.209 56.190 56.400 -0.001 0.000 0.769 103 E CB 1.275 30.976 29.700 0.002 0.000 1.187 103 E HN 0.327 nan 8.360 nan 0.000 0.416 104 T N 1.037 115.580 114.554 -0.019 0.000 2.918 104 T HA 0.314 4.663 4.350 -0.001 0.000 0.283 104 T C -2.025 172.646 174.700 -0.049 0.000 1.001 104 T CA -1.689 60.388 62.100 -0.039 0.000 1.041 104 T CB 1.434 70.272 68.868 -0.051 0.000 1.028 104 T HN 0.227 nan 8.240 nan 0.000 0.511 105 P HA -0.097 nan 4.420 nan 0.000 0.216 105 P C 1.252 178.505 177.300 -0.079 0.000 1.153 105 P CA 1.090 64.134 63.100 -0.094 0.000 0.858 105 P CB 0.071 31.593 31.700 -0.296 0.000 0.789 106 E N -0.366 119.776 120.200 -0.098 0.000 2.058 106 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 106 E C 2.143 178.717 176.600 -0.044 0.000 0.997 106 E CA 1.650 58.008 56.400 -0.069 0.000 0.801 106 E CB -1.238 28.421 29.700 -0.068 0.000 0.746 106 E HN 0.143 nan 8.360 nan 0.000 0.450 107 A N 1.033 123.830 122.820 -0.038 0.000 1.902 107 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 107 A C 2.381 179.955 177.584 -0.018 0.000 1.181 107 A CA 1.967 53.989 52.037 -0.025 0.000 0.623 107 A CB -0.957 18.031 19.000 -0.021 0.000 0.818 107 A HN 0.289 nan 8.150 nan 0.000 0.443 108 A N 0.009 122.819 122.820 -0.016 0.000 1.865 108 A HA 0.101 4.421 4.320 -0.001 0.000 0.217 108 A C 2.555 180.134 177.584 -0.007 0.000 1.191 108 A CA 2.457 54.490 52.037 -0.007 0.000 0.623 108 A CB -1.264 17.737 19.000 0.002 0.000 0.826 108 A HN 1.157 nan 8.150 nan 0.000 0.444 109 A N 0.002 122.814 122.820 -0.013 0.000 1.859 109 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 109 A C 2.183 179.760 177.584 -0.012 0.000 1.209 109 A CA 1.868 53.895 52.037 -0.016 0.000 0.639 109 A CB -0.957 18.025 19.000 -0.031 0.000 0.835 109 A HN 0.523 nan 8.150 nan 0.000 0.450 110 L N -1.227 119.988 121.223 -0.014 0.000 2.079 110 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 110 L C 2.831 179.703 176.870 0.002 0.000 1.081 110 L CA 1.866 56.703 54.840 -0.005 0.000 0.752 110 L CB -0.588 41.467 42.059 -0.008 0.000 0.896 110 L HN 0.534 nan 8.230 nan 0.000 0.433 111 R N 0.661 121.160 120.500 -0.002 0.000 2.061 111 R HA -0.218 4.121 4.340 -0.001 0.000 0.230 111 R C 2.239 178.539 176.300 0.001 0.000 1.140 111 R CA 1.794 57.893 56.100 -0.002 0.000 0.940 111 R CB -0.108 30.189 30.300 -0.006 0.000 0.839 111 R HN 0.150 nan 8.270 nan 0.000 0.429 112 E N 0.446 120.647 120.200 0.001 0.000 2.153 112 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 112 E C 1.815 178.425 176.600 0.017 0.000 0.988 112 E CA 0.943 57.346 56.400 0.004 0.000 0.811 112 E CB -0.180 29.523 29.700 0.004 0.000 0.746 112 E HN 0.308 nan 8.360 nan 0.000 0.466 113 L N 0.856 122.093 121.223 0.024 0.000 2.056 113 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 113 L C 2.114 179.020 176.870 0.061 0.000 1.078 113 L CA 2.085 56.954 54.840 0.048 0.000 0.749 113 L CB -0.560 41.525 42.059 0.044 0.000 0.901 113 L HN 0.193 nan 8.230 nan 0.000 0.433 114 E N -0.600 119.623 120.200 0.039 0.000 2.047 114 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 114 E C 2.004 178.606 176.600 0.003 0.000 0.987 114 E CA 1.270 57.685 56.400 0.025 0.000 0.799 114 E CB -0.067 29.641 29.700 0.013 0.000 0.752 114 E HN 0.640 nan 8.360 nan 0.000 0.449 115 E N 0.195 120.395 120.200 -0.001 0.000 2.085 115 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 115 E C 1.995 178.586 176.600 -0.014 0.000 0.994 115 E CA 1.341 57.732 56.400 -0.015 0.000 0.801 115 E CB 0.019 29.706 29.700 -0.021 0.000 0.743 115 E HN 0.378 nan 8.360 nan 0.000 0.453 116 E N -0.531 119.672 120.200 0.005 0.000 2.190 116 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 116 E C 2.092 178.710 176.600 0.030 0.000 0.978 116 E CA 1.464 57.874 56.400 0.016 0.000 0.839 116 E CB 0.227 29.946 29.700 0.032 0.000 0.787 116 E HN 0.280 nan 8.360 nan 0.000 0.473 117 T N -3.730 110.852 114.554 0.046 0.000 3.018 117 T HA 0.316 4.666 4.350 -0.001 0.000 0.246 117 T C 1.640 176.284 174.700 -0.092 0.000 1.026 117 T CA 0.713 62.844 62.100 0.052 0.000 1.081 117 T CB 0.931 69.945 68.868 0.245 0.000 0.970 117 T HN 0.255 nan 8.240 nan 0.000 0.475 118 G N 0.338 109.094 108.800 -0.073 0.000 2.232 118 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.226 118 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.226 118 G C -0.118 174.688 174.900 -0.156 0.000 0.996 118 G CA -0.096 44.917 45.100 -0.145 0.000 0.626 118 G HN 0.585 nan 8.290 nan 0.000 0.509 119 Y N 1.250 121.546 120.300 -0.006 0.000 2.379 119 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 119 Y C 1.104 176.997 175.900 -0.012 0.000 1.238 119 Y CA 0.182 58.276 58.100 -0.010 0.000 1.405 119 Y CB 0.723 39.178 38.460 -0.008 0.000 1.310 119 Y HN 0.030 nan 8.280 nan 0.000 0.569 120 K N 1.898 122.404 120.400 0.176 0.000 2.483 120 K HA 0.587 4.907 4.320 -0.001 0.000 0.256 120 K C -0.079 176.561 176.600 0.066 0.000 0.961 120 K CA -0.487 55.851 56.287 0.085 0.000 0.873 120 K CB 1.547 34.076 32.500 0.049 0.000 1.107 120 K HN 0.850 nan 8.250 nan 0.000 0.432 121 G N 1.442 110.264 108.800 0.037 0.000 3.013 121 G HA2 0.367 4.327 3.960 -0.001 0.000 0.278 121 G HA3 0.367 4.327 3.960 -0.001 0.000 0.278 121 G C -1.158 173.738 174.900 -0.007 0.000 1.353 121 G CA -0.458 44.645 45.100 0.006 0.000 1.043 121 G HN 0.449 nan 8.290 nan 0.000 0.523 122 D N 0.079 120.468 120.400 -0.018 0.000 2.248 122 D HA 0.286 4.926 4.640 -0.001 0.000 0.246 122 D C -0.006 176.276 176.300 -0.029 0.000 1.027 122 D CA -0.316 53.672 54.000 -0.021 0.000 0.853 122 D CB 2.348 43.137 40.800 -0.019 0.000 1.243 122 D HN -0.015 nan 8.370 nan 0.000 0.462 123 I N 1.932 122.485 120.570 -0.030 0.000 2.533 123 I HA 0.020 4.189 4.170 -0.001 0.000 0.284 123 I C 1.166 177.263 176.117 -0.033 0.000 1.109 123 I CA 0.347 61.626 61.300 -0.036 0.000 1.412 123 I CB 0.726 38.704 38.000 -0.037 0.000 1.396 123 I HN 0.489 nan 8.210 nan 0.000 0.543 124 A N 6.634 129.432 122.820 -0.037 0.000 1.984 124 A HA 0.197 4.516 4.320 -0.001 0.000 0.203 124 A C 0.428 177.996 177.584 -0.027 0.000 1.292 124 A CA 0.279 52.299 52.037 -0.029 0.000 0.782 124 A CB 0.367 19.350 19.000 -0.029 0.000 0.924 124 A HN 0.788 nan 8.150 nan 0.000 0.475 125 E N -2.089 118.091 120.200 -0.034 0.000 2.388 125 E HA 0.494 4.844 4.350 -0.001 0.000 0.280 125 E C -1.612 174.967 176.600 -0.035 0.000 1.019 125 E CA -0.898 55.485 56.400 -0.028 0.000 0.806 125 E CB 0.937 30.627 29.700 -0.017 0.000 1.246 125 E HN 0.191 nan 8.360 nan 0.000 0.443 126 C N 2.002 121.285 119.300 -0.028 0.000 2.547 126 C HA 0.755 5.215 4.460 -0.001 0.000 0.313 126 C C 0.007 175.006 174.990 0.015 0.000 1.191 126 C CA 0.072 59.075 59.018 -0.025 0.000 1.474 126 C CB 1.014 28.715 27.740 -0.065 0.000 2.081 126 C HN 0.820 nan 8.230 nan 0.000 0.476 127 S N 6.298 122.035 115.700 0.062 0.000 2.693 127 S HA 0.792 5.262 4.470 -0.001 0.000 0.276 127 S C -2.631 172.095 174.600 0.211 0.000 1.192 127 S CA -0.774 57.482 58.200 0.094 0.000 0.994 127 S CB 1.212 64.453 63.200 0.067 0.000 1.012 127 S HN 0.784 nan 8.310 nan 0.000 0.550 128 P HA 0.322 nan 4.420 nan 0.000 0.279 128 P C -0.737 176.572 177.300 0.014 0.000 1.282 128 P CA -0.528 62.667 63.100 0.157 0.000 0.788 128 P CB 0.199 31.938 31.700 0.065 0.000 1.139 129 A N 0.405 123.127 122.820 -0.164 0.000 2.492 129 A HA 0.411 4.730 4.320 -0.001 0.000 0.254 129 A C 0.408 177.881 177.584 -0.185 0.000 1.091 129 A CA -0.124 51.661 52.037 -0.420 0.000 0.768 129 A CB -0.844 17.955 19.000 -0.334 0.000 1.028 129 A HN 0.373 nan 8.150 nan 0.000 0.498 130 V N 0.958 120.772 119.914 -0.167 0.000 2.680 130 V HA 0.634 4.753 4.120 -0.001 0.000 0.309 130 V C 0.288 176.342 176.094 -0.067 0.000 1.052 130 V CA -1.116 61.136 62.300 -0.079 0.000 0.908 130 V CB 0.425 32.225 31.823 -0.039 0.000 1.001 130 V HN 1.262 nan 8.190 nan 0.000 0.431 131 C N 4.647 123.921 119.300 -0.044 0.000 2.536 131 C HA 0.530 4.989 4.460 -0.001 0.000 0.396 131 C C 1.539 176.521 174.990 -0.013 0.000 1.279 131 C CA -0.679 58.318 59.018 -0.034 0.000 2.148 131 C CB 0.411 28.129 27.740 -0.037 0.000 2.584 131 C HN 0.944 nan 8.230 nan 0.000 0.579 132 M N 1.136 120.732 119.600 -0.007 0.000 2.287 132 M HA 0.110 4.589 4.480 -0.001 0.000 0.266 132 M C 0.496 176.805 176.300 0.015 0.000 1.079 132 M CA 1.428 56.733 55.300 0.009 0.000 1.146 132 M CB -0.622 31.984 32.600 0.010 0.000 1.374 132 M HN 0.904 nan 8.290 nan 0.000 0.435 133 D N -0.256 120.152 120.400 0.013 0.000 3.250 133 D HA 0.159 4.798 4.640 -0.001 0.000 0.252 133 D C -2.033 174.280 176.300 0.023 0.000 1.342 133 D CA -1.018 52.996 54.000 0.024 0.000 0.807 133 D CB 0.920 41.740 40.800 0.033 0.000 1.449 133 D HN -0.029 nan 8.370 nan 0.000 0.610 134 P HA -0.164 nan 4.420 nan 0.000 0.218 134 P C 1.332 178.615 177.300 -0.028 0.000 1.152 134 P CA 1.284 64.364 63.100 -0.034 0.000 0.857 134 P CB 0.242 31.910 31.700 -0.052 0.000 0.787 135 G N -1.148 107.687 108.800 0.060 0.000 2.572 135 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.216 135 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.216 135 G C 1.406 176.524 174.900 0.364 0.000 1.133 135 G CA 0.252 45.484 45.100 0.220 0.000 0.791 135 G HN 0.292 nan 8.290 nan 0.000 0.538 136 L N 0.201 121.543 121.223 0.200 0.000 2.445 136 L HA 0.403 4.743 4.340 -0.001 0.000 0.207 136 L C 1.185 178.138 176.870 0.138 0.000 1.053 136 L CA 1.228 56.179 54.840 0.184 0.000 0.841 136 L CB 0.437 42.559 42.059 0.105 0.000 1.074 136 L HN 0.227 nan 8.230 nan 0.000 0.479 137 S N -1.440 114.307 115.700 0.077 0.000 2.806 137 S HA 0.368 4.838 4.470 -0.001 0.000 0.306 137 S C 0.047 174.653 174.600 0.010 0.000 1.167 137 S CA -0.110 58.119 58.200 0.049 0.000 0.847 137 S CB 0.915 64.140 63.200 0.041 0.000 1.216 137 S HN 0.299 nan 8.310 nan 0.000 0.532 138 N N -0.956 117.747 118.700 0.005 0.000 2.203 138 N HA 0.125 4.865 4.740 -0.001 0.000 0.207 138 N C -0.298 175.204 175.510 -0.013 0.000 1.130 138 N CA -0.231 52.809 53.050 -0.017 0.000 0.861 138 N CB -0.845 37.633 38.487 -0.015 0.000 1.005 138 N HN 0.498 nan 8.380 nan 0.000 0.507 139 C N 2.211 121.510 119.300 -0.001 0.000 2.596 139 C HA 0.369 4.829 4.460 -0.001 0.000 0.414 139 C C 1.086 176.063 174.990 -0.021 0.000 1.396 139 C CA -0.106 58.910 59.018 -0.003 0.000 1.698 139 C CB -1.130 26.615 27.740 0.008 0.000 2.572 139 C HN 0.570 nan 8.230 nan 0.000 0.604 140 T N 2.236 116.768 114.554 -0.036 0.000 2.906 140 T HA 0.846 5.195 4.350 -0.001 0.000 0.295 140 T C -0.657 173.993 174.700 -0.084 0.000 1.075 140 T CA -0.684 61.373 62.100 -0.071 0.000 1.005 140 T CB 1.504 70.309 68.868 -0.106 0.000 1.136 140 T HN 0.786 nan 8.240 nan 0.000 0.498 141 I N -1.975 118.525 120.570 -0.118 0.000 3.279 141 I HA 0.639 4.809 4.170 -0.001 0.000 0.315 141 I C -1.318 174.676 176.117 -0.205 0.000 1.187 141 I CA -1.405 59.836 61.300 -0.100 0.000 0.953 141 I CB 2.363 40.352 38.000 -0.019 0.000 1.279 141 I HN 0.609 nan 8.210 nan 0.000 0.465 142 H N 2.578 121.642 119.070 -0.010 0.000 2.481 142 H HA 0.568 5.124 4.556 -0.000 0.000 0.333 142 H C -0.955 174.351 175.328 -0.036 0.000 1.066 142 H CA -0.461 55.576 56.048 -0.019 0.000 1.209 142 H CB 2.491 32.241 29.762 -0.020 0.000 1.445 142 H HN 0.454 nan 8.280 nan 0.000 0.488 143 I N 4.145 124.753 120.570 0.063 0.000 2.312 143 I HA 0.099 4.269 4.170 -0.001 0.000 0.291 143 I C -0.088 176.004 176.117 -0.043 0.000 1.031 143 I CA -0.531 60.753 61.300 -0.028 0.000 1.293 143 I CB 0.899 38.868 38.000 -0.051 0.000 1.403 143 I HN 0.101 nan 8.210 nan 0.000 0.484 144 V N 5.159 125.021 119.914 -0.088 0.000 2.417 144 V HA 0.285 4.405 4.120 -0.001 0.000 0.291 144 V C 0.186 176.193 176.094 -0.146 0.000 1.024 144 V CA -0.605 61.642 62.300 -0.088 0.000 0.861 144 V CB 1.642 33.427 31.823 -0.063 0.000 0.985 144 V HN 0.665 nan 8.190 nan 0.000 0.436 145 T N 4.833 119.314 114.554 -0.122 0.000 2.728 145 T HA 0.463 4.812 4.350 -0.001 0.000 0.296 145 T C -0.148 174.493 174.700 -0.097 0.000 0.940 145 T CA -0.177 61.842 62.100 -0.135 0.000 1.013 145 T CB 0.939 69.755 68.868 -0.087 0.000 0.912 145 T HN 0.375 nan 8.240 nan 0.000 0.484 146 V N 3.590 123.440 119.914 -0.106 0.000 2.417 146 V HA 0.436 4.556 4.120 -0.001 0.000 0.291 146 V C 0.570 176.621 176.094 -0.072 0.000 1.024 146 V CA -0.809 61.446 62.300 -0.075 0.000 0.861 146 V CB 1.833 33.617 31.823 -0.065 0.000 0.985 146 V HN 0.885 nan 8.190 nan 0.000 0.436 147 T N 6.638 121.158 114.554 -0.055 0.000 2.744 147 T HA 0.608 4.958 4.350 -0.001 0.000 0.291 147 T C -0.414 174.251 174.700 -0.058 0.000 0.957 147 T CA -0.199 61.868 62.100 -0.055 0.000 1.002 147 T CB -0.134 68.711 68.868 -0.038 0.000 0.919 147 T HN 0.434 nan 8.240 nan 0.000 0.468 148 I N 5.902 126.419 120.570 -0.088 0.000 2.321 148 I HA 0.314 4.484 4.170 -0.001 0.000 0.291 148 I C 0.615 176.681 176.117 -0.084 0.000 0.998 148 I CA -0.853 60.388 61.300 -0.097 0.000 1.227 148 I CB 1.140 39.009 38.000 -0.219 0.000 1.368 148 I HN 0.517 nan 8.210 nan 0.000 0.466 149 N N 5.145 123.820 118.700 -0.041 0.000 2.415 149 N HA 0.124 4.864 4.740 -0.001 0.000 0.246 149 N C 0.880 176.375 175.510 -0.025 0.000 1.078 149 N CA 0.046 53.075 53.050 -0.035 0.000 0.942 149 N CB 1.742 40.218 38.487 -0.018 0.000 1.140 149 N HN 0.858 nan 8.380 nan 0.000 0.501 150 G N 2.416 111.183 108.800 -0.055 0.000 2.572 150 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.216 150 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.216 150 G C 0.880 175.759 174.900 -0.034 0.000 1.133 150 G CA 0.162 45.239 45.100 -0.037 0.000 0.791 150 G HN 0.581 nan 8.290 nan 0.000 0.538 151 D N 0.579 120.953 120.400 -0.043 0.000 2.234 151 D HA -0.027 4.613 4.640 -0.001 0.000 0.205 151 D C 0.593 176.882 176.300 -0.018 0.000 0.962 151 D CA 0.265 54.242 54.000 -0.038 0.000 0.855 151 D CB 0.116 40.894 40.800 -0.037 0.000 0.951 151 D HN 0.195 nan 8.370 nan 0.000 0.500 152 D N 0.253 120.648 120.400 -0.007 0.000 2.414 152 D HA 0.099 4.739 4.640 -0.001 0.000 0.242 152 D C 0.995 177.298 176.300 0.005 0.000 1.129 152 D CA -0.049 53.951 54.000 0.000 0.000 0.885 152 D CB 1.570 42.373 40.800 0.006 0.000 1.198 152 D HN -0.042 nan 8.370 nan 0.000 0.437 153 A N 3.693 126.514 122.820 0.000 0.000 2.015 153 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 153 A C 1.874 179.459 177.584 0.001 0.000 1.163 153 A CA 1.152 53.188 52.037 -0.001 0.000 0.646 153 A CB -0.263 18.735 19.000 -0.004 0.000 0.806 153 A HN 0.780 nan 8.150 nan 0.000 0.448 154 E N -0.206 119.997 120.200 0.006 0.000 2.268 154 E HA -0.119 4.231 4.350 -0.001 0.000 0.195 154 E C 0.675 177.284 176.600 0.015 0.000 0.995 154 E CA 0.785 57.188 56.400 0.006 0.000 0.836 154 E CB 0.025 29.730 29.700 0.009 0.000 0.763 154 E HN 0.538 nan 8.360 nan 0.000 0.491 155 N N -0.735 117.987 118.700 0.037 0.000 2.187 155 N HA 0.115 4.855 4.740 -0.001 0.000 0.212 155 N C 0.877 176.420 175.510 0.055 0.000 1.152 155 N CA 0.453 53.553 53.050 0.083 0.000 0.872 155 N CB 0.897 39.486 38.487 0.170 0.000 1.025 155 N HN 0.086 nan 8.380 nan 0.000 0.514 156 A N 0.742 123.570 122.820 0.014 0.000 1.883 156 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 156 A C 1.133 178.705 177.584 -0.021 0.000 1.186 156 A CA 1.429 53.466 52.037 0.000 0.000 0.624 156 A CB 0.170 19.165 19.000 -0.009 0.000 0.822 156 A HN 0.010 nan 8.150 nan 0.000 0.444 157 R N -0.432 120.038 120.500 -0.050 0.000 2.545 157 R HA 0.339 4.678 4.340 -0.001 0.000 0.289 157 R C -3.214 173.004 176.300 -0.136 0.000 1.327 157 R CA -2.132 53.920 56.100 -0.081 0.000 1.040 157 R CB 0.667 30.935 30.300 -0.054 0.000 1.176 157 R HN 0.155 nan 8.270 nan 0.000 0.518 158 P HA 0.041 nan 4.420 nan 0.000 0.264 158 P C -0.712 176.458 177.300 -0.215 0.000 1.183 158 P CA 0.151 63.032 63.100 -0.366 0.000 0.763 158 P CB 0.608 31.835 31.700 -0.790 0.000 0.807 159 K N 4.622 124.928 120.400 -0.156 0.000 2.499 159 K HA 0.280 4.600 4.320 -0.001 0.000 0.215 159 K C -2.188 174.362 176.600 -0.083 0.000 1.041 159 K CA -1.716 54.512 56.287 -0.098 0.000 1.031 159 K CB 0.646 33.106 32.500 -0.067 0.000 1.479 159 K HN 0.400 nan 8.250 nan 0.000 0.518 160 P HA -0.066 nan 4.420 nan 0.000 0.267 160 P C -0.783 176.491 177.300 -0.044 0.000 1.201 160 P CA -0.059 63.007 63.100 -0.057 0.000 0.775 160 P CB 0.708 32.381 31.700 -0.045 0.000 0.854 161 K N 1.972 122.348 120.400 -0.040 0.000 2.842 161 K HA 0.268 4.588 4.320 -0.001 0.000 0.176 161 K C -2.243 174.325 176.600 -0.054 0.000 1.080 161 K CA -1.521 54.741 56.287 -0.041 0.000 0.954 161 K CB 1.042 33.521 32.500 -0.035 0.000 1.203 161 K HN 0.415 nan 8.250 nan 0.000 0.611 162 P HA -0.043 nan 4.420 nan 0.000 0.263 162 P C 0.301 177.523 177.300 -0.131 0.000 1.195 162 P CA 0.240 63.275 63.100 -0.108 0.000 0.762 162 P CB 0.971 32.599 31.700 -0.120 0.000 0.799 163 G N 2.726 111.439 108.800 -0.145 0.000 2.616 163 G HA2 0.085 4.045 3.960 -0.001 0.000 0.268 163 G HA3 0.085 4.045 3.960 -0.001 0.000 0.268 163 G C -0.546 174.235 174.900 -0.197 0.000 1.213 163 G CA -0.437 44.582 45.100 -0.136 0.000 0.926 163 G HN 0.525 nan 8.290 nan 0.000 0.523 164 D N -1.020 119.292 120.400 -0.147 0.000 2.389 164 D HA 0.384 5.024 4.640 -0.001 0.000 0.263 164 D C 1.329 177.501 176.300 -0.213 0.000 1.255 164 D CA 1.649 55.556 54.000 -0.154 0.000 0.914 164 D CB -0.104 40.654 40.800 -0.069 0.000 1.116 164 D HN 0.917 nan 8.370 nan 0.000 0.502 165 G N 3.592 112.150 108.800 -0.403 0.000 2.176 165 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.232 165 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.232 165 G C 0.309 174.827 174.900 -0.636 0.000 0.986 165 G CA 0.053 44.917 45.100 -0.393 0.000 0.643 165 G HN 0.587 nan 8.290 nan 0.000 0.522 166 E N 0.497 120.272 120.200 -0.708 0.000 1.993 166 E HA 0.557 4.906 4.350 -0.001 0.000 0.271 166 E C -0.732 175.529 176.600 -0.564 0.000 1.008 166 E CA -0.849 55.279 56.400 -0.453 0.000 0.814 166 E CB -0.037 29.518 29.700 -0.243 0.000 1.098 166 E HN 0.202 nan 8.360 nan 0.000 0.407 167 F N 3.657 123.624 119.950 0.028 0.000 2.332 167 F HA 0.340 4.867 4.527 -0.000 0.000 0.368 167 F C -0.277 175.563 175.800 0.066 0.000 1.110 167 F CA -0.890 57.138 58.000 0.046 0.000 1.087 167 F CB 1.060 40.093 39.000 0.054 0.000 1.235 167 F HN 0.026 nan 8.300 nan 0.000 0.470 168 V N 2.600 122.614 119.914 0.166 0.000 2.540 168 V HA 0.338 4.458 4.120 -0.001 0.000 0.302 168 V C -0.411 175.760 176.094 0.128 0.000 1.035 168 V CA -0.939 61.442 62.300 0.135 0.000 0.873 168 V CB 1.958 33.826 31.823 0.074 0.000 0.992 168 V HN 0.686 nan 8.190 nan 0.000 0.428 169 E N 3.208 123.490 120.200 0.136 0.000 2.113 169 E HA 0.508 4.858 4.350 -0.001 0.000 0.273 169 E C -1.168 175.487 176.600 0.092 0.000 0.924 169 E CA -0.477 55.988 56.400 0.108 0.000 0.764 169 E CB 1.822 31.587 29.700 0.110 0.000 1.104 169 E HN 0.518 nan 8.360 nan 0.000 0.406 170 V N 6.267 126.230 119.914 0.081 0.000 2.583 170 V HA 0.268 4.388 4.120 -0.001 0.000 0.287 170 V C 0.291 176.439 176.094 0.090 0.000 1.051 170 V CA -0.077 62.279 62.300 0.094 0.000 1.010 170 V CB 0.915 32.800 31.823 0.104 0.000 0.988 170 V HN 0.624 nan 8.190 nan 0.000 0.478 171 I N 3.758 124.384 120.570 0.092 0.000 2.468 171 I HA 0.257 4.427 4.170 -0.001 0.000 0.284 171 I C -0.138 176.029 176.117 0.083 0.000 1.038 171 I CA -0.098 61.248 61.300 0.077 0.000 1.083 171 I CB 1.900 39.932 38.000 0.054 0.000 1.223 171 I HN 0.587 nan 8.210 nan 0.000 0.443 172 S N 7.894 123.651 115.700 0.094 0.000 2.410 172 S HA 0.622 5.091 4.470 -0.001 0.000 0.304 172 S C -0.634 174.022 174.600 0.092 0.000 1.095 172 S CA -0.428 57.826 58.200 0.091 0.000 1.089 172 S CB 0.164 63.425 63.200 0.103 0.000 0.968 172 S HN 0.443 nan 8.310 nan 0.000 0.480 173 L N 6.294 127.567 121.223 0.083 0.000 2.329 173 L HA 0.500 4.839 4.340 -0.001 0.000 0.279 173 L C -2.331 174.602 176.870 0.105 0.000 1.014 173 L CA -2.672 52.216 54.840 0.079 0.000 0.814 173 L CB 1.942 44.029 42.059 0.047 0.000 1.257 173 L HN 0.424 nan 8.230 nan 0.000 0.424 174 P HA -0.015 nan 4.420 nan 0.000 0.263 174 P C 0.142 177.481 177.300 0.066 0.000 1.195 174 P CA 0.064 63.227 63.100 0.105 0.000 0.762 174 P CB 0.678 32.323 31.700 -0.091 0.000 0.799 175 K N 4.889 125.355 120.400 0.110 0.000 2.097 175 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 175 K C 1.378 178.001 176.600 0.038 0.000 1.049 175 K CA 2.119 58.462 56.287 0.093 0.000 0.933 175 K CB -0.324 32.250 32.500 0.124 0.000 0.717 175 K HN 0.417 nan 8.250 nan 0.000 0.442 176 N N 0.721 119.426 118.700 0.008 0.000 2.348 176 N HA -0.182 4.557 4.740 -0.001 0.000 0.185 176 N C 0.115 175.596 175.510 -0.048 0.000 1.019 176 N CA 1.556 54.590 53.050 -0.027 0.000 0.880 176 N CB 0.056 38.516 38.487 -0.046 0.000 0.965 176 N HN 0.330 nan 8.380 nan 0.000 0.437 177 D N -1.307 119.062 120.400 -0.052 0.000 2.940 177 D HA 0.017 4.656 4.640 -0.001 0.000 0.366 177 D C 0.832 177.103 176.300 -0.048 0.000 1.446 177 D CA -0.583 53.383 54.000 -0.057 0.000 0.780 177 D CB -0.540 40.219 40.800 -0.069 0.000 1.206 177 D HN 0.138 nan 8.370 nan 0.000 0.454 178 L N 0.577 121.782 121.223 -0.031 0.000 1.990 178 L HA -0.124 4.215 4.340 -0.001 0.000 0.213 178 L C 1.968 178.805 176.870 -0.056 0.000 1.072 178 L CA 1.665 56.494 54.840 -0.018 0.000 0.755 178 L CB -0.767 41.309 42.059 0.027 0.000 0.889 178 L HN 0.305 nan 8.230 nan 0.000 0.432 179 L N -0.461 120.700 121.223 -0.104 0.000 2.043 179 L HA -0.295 4.045 4.340 -0.001 0.000 0.212 179 L C 2.481 179.299 176.870 -0.088 0.000 1.075 179 L CA 2.020 56.761 54.840 -0.165 0.000 0.752 179 L CB -0.750 41.171 42.059 -0.231 0.000 0.891 179 L HN 0.503 nan 8.230 nan 0.000 0.432 180 Q N -1.405 118.359 119.800 -0.061 0.000 2.123 180 Q HA -0.122 4.218 4.340 -0.001 0.000 0.199 180 Q C 2.163 178.147 176.000 -0.026 0.000 0.966 180 Q CA 1.086 56.868 55.803 -0.035 0.000 0.845 180 Q CB -0.072 28.645 28.738 -0.035 0.000 0.907 180 Q HN 0.433 nan 8.270 nan 0.000 0.439 181 R N 0.593 121.075 120.500 -0.030 0.000 2.081 181 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 181 R C 2.205 178.497 176.300 -0.013 0.000 1.131 181 R CA 1.077 57.165 56.100 -0.021 0.000 0.960 181 R CB -0.947 29.344 30.300 -0.015 0.000 0.856 181 R HN 0.318 nan 8.270 nan 0.000 0.436 182 L N 0.977 122.193 121.223 -0.012 0.000 2.046 182 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 182 L C 1.930 178.818 176.870 0.030 0.000 1.077 182 L CA 1.346 56.192 54.840 0.009 0.000 0.747 182 L CB -0.497 41.571 42.059 0.016 0.000 0.896 182 L HN 0.075 nan 8.230 nan 0.000 0.432 183 D N 0.097 120.519 120.400 0.036 0.000 2.144 183 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 183 D C 2.205 178.506 176.300 0.002 0.000 0.984 183 D CA 1.393 55.418 54.000 0.042 0.000 0.834 183 D CB 0.004 40.833 40.800 0.048 0.000 0.955 183 D HN 0.314 nan 8.370 nan 0.000 0.465 184 A N 1.291 124.105 122.820 -0.010 0.000 1.858 184 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 184 A C 2.165 179.723 177.584 -0.043 0.000 1.190 184 A CA 0.795 52.816 52.037 -0.026 0.000 0.617 184 A CB -0.746 18.240 19.000 -0.024 0.000 0.827 184 A HN 0.170 nan 8.150 nan 0.000 0.443 185 L N -0.025 121.178 121.223 -0.033 0.000 2.043 185 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 185 L C 2.662 179.490 176.870 -0.070 0.000 1.075 185 L CA 1.836 56.651 54.840 -0.042 0.000 0.752 185 L CB -1.128 40.919 42.059 -0.020 0.000 0.891 185 L HN 0.271 nan 8.230 nan 0.000 0.432 186 V N 0.090 119.973 119.914 -0.051 0.000 2.233 186 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 186 V C 2.777 178.762 176.094 -0.182 0.000 1.050 186 V CA 1.762 64.020 62.300 -0.070 0.000 1.010 186 V CB -0.977 30.837 31.823 -0.015 0.000 0.637 186 V HN 0.543 nan 8.190 nan 0.000 0.444 187 A N -0.801 121.931 122.820 -0.147 0.000 2.076 187 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 187 A C 2.127 179.509 177.584 -0.336 0.000 1.160 187 A CA 2.166 54.087 52.037 -0.193 0.000 0.653 187 A CB -0.384 18.569 19.000 -0.077 0.000 0.801 187 A HN 0.588 nan 8.150 nan 0.000 0.455 188 E N -0.654 119.380 120.200 -0.277 0.000 2.201 188 E HA 0.051 4.401 4.350 -0.001 0.000 0.193 188 E C 1.733 178.170 176.600 -0.271 0.000 0.957 188 E CA 1.096 57.359 56.400 -0.229 0.000 0.858 188 E CB 0.040 29.673 29.700 -0.112 0.000 0.816 188 E HN 0.660 nan 8.360 nan 0.000 0.475 189 E N -1.150 118.888 120.200 -0.270 0.000 2.465 189 E HA 0.088 4.437 4.350 -0.001 0.000 0.209 189 E C -0.655 175.919 176.600 -0.044 0.000 0.951 189 E CA 0.077 56.398 56.400 -0.133 0.000 0.997 189 E CB 0.433 30.086 29.700 -0.078 0.000 1.025 189 E HN 0.249 nan 8.360 nan 0.000 0.500 190 H N -0.198 118.876 119.070 0.008 0.000 2.847 190 H HA -0.142 4.413 4.556 -0.001 0.000 0.336 190 H C -0.710 174.640 175.328 0.036 0.000 1.221 190 H CA 0.836 56.895 56.048 0.018 0.000 1.162 190 H CB -2.230 27.543 29.762 0.018 0.000 1.566 190 H HN 0.072 nan 8.280 nan 0.000 0.430 191 L N -2.191 119.087 121.223 0.092 0.000 2.250 191 L HA 0.876 5.215 4.340 -0.001 0.000 0.252 191 L C 0.303 177.208 176.870 0.059 0.000 1.054 191 L CA -0.891 54.009 54.840 0.100 0.000 0.856 191 L CB 1.170 43.292 42.059 0.106 0.000 1.443 191 L HN 0.020 nan 8.230 nan 0.000 0.427 192 T N 0.489 115.071 114.554 0.047 0.000 2.794 192 T HA 0.690 5.040 4.350 -0.001 0.000 0.280 192 T C -0.201 174.501 174.700 0.003 0.000 0.987 192 T CA -0.473 61.633 62.100 0.011 0.000 0.993 192 T CB 1.522 70.385 68.868 -0.008 0.000 0.939 192 T HN 0.501 nan 8.240 nan 0.000 0.449 193 V N 2.852 122.764 119.914 -0.003 0.000 2.607 193 V HA 0.212 4.332 4.120 -0.001 0.000 0.289 193 V C 0.556 176.640 176.094 -0.016 0.000 1.053 193 V CA -0.775 61.528 62.300 0.005 0.000 0.996 193 V CB 1.343 33.213 31.823 0.078 0.000 0.995 193 V HN 0.915 nan 8.190 nan 0.000 0.476 194 D N 2.815 123.191 120.400 -0.040 0.000 2.414 194 D HA 0.328 4.968 4.640 -0.001 0.000 0.242 194 D C 1.092 177.391 176.300 -0.002 0.000 1.129 194 D CA 0.453 54.428 54.000 -0.042 0.000 0.885 194 D CB 1.567 42.316 40.800 -0.085 0.000 1.198 194 D HN 0.642 nan 8.370 nan 0.000 0.437 195 A N 4.039 126.867 122.820 0.012 0.000 1.978 195 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 195 A C 2.094 179.737 177.584 0.099 0.000 1.170 195 A CA 1.345 53.411 52.037 0.049 0.000 0.636 195 A CB -0.321 18.697 19.000 0.030 0.000 0.810 195 A HN 0.727 nan 8.150 nan 0.000 0.448 196 R N -1.042 119.510 120.500 0.087 0.000 2.090 196 R HA -0.009 4.330 4.340 -0.001 0.000 0.228 196 R C 1.979 178.374 176.300 0.158 0.000 1.110 196 R CA 1.224 57.420 56.100 0.161 0.000 0.973 196 R CB -0.385 30.049 30.300 0.223 0.000 0.869 196 R HN 0.364 nan 8.270 nan 0.000 0.440 197 V N -0.089 119.760 119.914 -0.109 0.000 2.427 197 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 197 V C 1.751 177.825 176.094 -0.032 0.000 1.051 197 V CA 1.577 63.647 62.300 -0.383 0.000 1.048 197 V CB -0.483 30.964 31.823 -0.628 0.000 0.666 197 V HN 0.300 nan 8.190 nan 0.000 0.456 198 Y N 0.919 121.182 120.300 -0.061 0.000 2.200 198 Y HA -0.212 4.337 4.550 -0.001 0.000 0.290 198 Y C 2.821 178.730 175.900 0.015 0.000 1.137 198 Y CA 1.840 59.926 58.100 -0.023 0.000 1.163 198 Y CB -0.185 38.257 38.460 -0.029 0.000 0.988 198 Y HN 0.192 nan 8.280 nan 0.000 0.518 199 S N -0.465 115.354 115.700 0.198 0.000 2.359 199 S HA -0.307 4.163 4.470 -0.001 0.000 0.223 199 S C 1.737 176.375 174.600 0.064 0.000 1.039 199 S CA 1.790 60.067 58.200 0.128 0.000 1.042 199 S CB -0.967 62.325 63.200 0.153 0.000 0.915 199 S HN 0.659 nan 8.310 nan 0.000 0.439 200 Y N 2.201 122.519 120.300 0.030 0.000 2.097 200 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 200 Y C 2.494 178.355 175.900 -0.065 0.000 1.152 200 Y CA 1.397 59.521 58.100 0.040 0.000 1.136 200 Y CB -0.839 37.748 38.460 0.211 0.000 0.975 200 Y HN 0.221 nan 8.280 nan 0.000 0.498 201 A N 0.352 123.205 122.820 0.055 0.000 1.883 201 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 201 A C 2.386 179.775 177.584 -0.324 0.000 1.186 201 A CA 1.863 53.816 52.037 -0.140 0.000 0.624 201 A CB -1.271 17.592 19.000 -0.228 0.000 0.822 201 A HN 0.609 nan 8.150 nan 0.000 0.444 202 L N -0.895 120.071 121.223 -0.430 0.000 2.013 202 L HA -0.269 4.071 4.340 -0.001 0.000 0.212 202 L C 3.087 179.574 176.870 -0.638 0.000 1.073 202 L CA 1.418 55.930 54.840 -0.548 0.000 0.753 202 L CB -0.502 41.287 42.059 -0.450 0.000 0.890 202 L HN 0.489 nan 8.230 nan 0.000 0.432 203 A N -0.240 122.331 122.820 -0.416 0.000 1.902 203 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 203 A C 2.163 179.594 177.584 -0.255 0.000 1.181 203 A CA 1.386 53.243 52.037 -0.300 0.000 0.623 203 A CB -0.671 18.200 19.000 -0.216 0.000 0.818 203 A HN 0.426 nan 8.150 nan 0.000 0.443 204 L N -0.557 120.480 121.223 -0.311 0.000 2.042 204 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 204 L C 2.682 179.465 176.870 -0.146 0.000 1.076 204 L CA 2.089 56.788 54.840 -0.234 0.000 0.749 204 L CB -0.468 41.451 42.059 -0.232 0.000 0.893 204 L HN 0.527 nan 8.230 nan 0.000 0.432 205 K N -0.206 120.095 120.400 -0.165 0.000 2.057 205 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 205 K C 1.975 178.601 176.600 0.043 0.000 1.050 205 K CA 1.479 57.719 56.287 -0.077 0.000 0.935 205 K CB -0.196 32.245 32.500 -0.098 0.000 0.715 205 K HN 0.466 nan 8.250 nan 0.000 0.439 206 H N -1.159 117.865 119.070 -0.078 0.000 2.489 206 H HA -0.071 4.485 4.556 -0.000 0.000 0.293 206 H C 1.656 176.945 175.328 -0.064 0.000 1.066 206 H CA 0.584 56.595 56.048 -0.061 0.000 1.305 206 H CB 0.250 29.980 29.762 -0.053 0.000 1.386 206 H HN 0.388 nan 8.280 nan 0.000 0.551 207 A N 0.254 123.101 122.820 0.046 0.000 2.055 207 A HA -0.012 4.308 4.320 -0.001 0.000 0.205 207 A C 1.825 179.385 177.584 -0.040 0.000 1.235 207 A CA 0.143 52.172 52.037 -0.013 0.000 0.822 207 A CB 0.339 19.316 19.000 -0.038 0.000 0.903 207 A HN 0.220 nan 8.150 nan 0.000 0.473 208 N N 1.078 119.752 118.700 -0.044 0.000 2.258 208 N HA 0.165 4.905 4.740 -0.001 0.000 0.183 208 N C 1.062 176.543 175.510 -0.047 0.000 1.029 208 N CA 0.915 53.932 53.050 -0.054 0.000 0.857 208 N CB -0.824 37.630 38.487 -0.056 0.000 1.008 208 N HN 0.361 nan 8.380 nan 0.000 0.433 209 A N 1.614 124.417 122.820 -0.028 0.000 2.603 209 A HA -0.028 4.291 4.320 -0.001 0.000 0.235 209 A C 0.107 177.678 177.584 -0.022 0.000 1.035 209 A CA 0.128 52.155 52.037 -0.017 0.000 0.755 209 A CB -0.402 18.600 19.000 0.003 0.000 0.954 209 A HN 0.393 nan 8.150 nan 0.000 0.511 210 K N 1.256 121.647 120.400 -0.014 0.000 4.418 210 K HA -0.170 4.150 4.320 -0.001 0.000 0.285 210 K C -2.180 174.398 176.600 -0.037 0.000 0.874 210 K CA 0.589 56.872 56.287 -0.007 0.000 0.844 210 K CB -1.138 31.360 32.500 -0.003 0.000 1.691 210 K HN 0.586 nan 8.250 nan 0.000 0.433 211 P HA -0.160 nan 4.420 nan 0.000 0.215 211 P C 0.896 178.013 177.300 -0.305 0.000 1.157 211 P CA 1.276 64.227 63.100 -0.247 0.000 0.868 211 P CB 0.077 31.542 31.700 -0.391 0.000 0.788 212 F N -0.782 119.137 119.950 -0.052 0.000 2.780 212 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 212 F C 2.308 178.066 175.800 -0.069 0.000 1.146 212 F CA 0.447 58.409 58.000 -0.064 0.000 1.428 212 F CB -0.469 38.477 39.000 -0.091 0.000 1.115 212 F HN -0.051 nan 8.300 nan 0.000 0.583 213 E N 0.918 121.160 120.200 0.071 0.000 2.072 213 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 213 E C 2.227 178.874 176.600 0.078 0.000 0.982 213 E CA 1.227 57.661 56.400 0.056 0.000 0.803 213 E CB -0.027 29.686 29.700 0.023 0.000 0.755 213 E HN 0.272 nan 8.360 nan 0.000 0.453 214 V N 2.280 122.205 119.914 0.018 0.000 2.270 214 V HA -0.127 3.992 4.120 -0.001 0.000 0.245 214 V C -0.756 175.324 176.094 -0.024 0.000 1.043 214 V CA 1.931 64.226 62.300 -0.007 0.000 1.014 214 V CB -1.723 30.078 31.823 -0.035 0.000 0.645 214 V HN 0.287 nan 8.190 nan 0.000 0.447 215 P HA -0.028 nan 4.420 nan 0.000 0.258 215 P C 0.909 178.054 177.300 -0.259 0.000 1.403 215 P CA 0.685 63.723 63.100 -0.104 0.000 0.826 215 P CB -0.000 31.669 31.700 -0.051 0.000 1.414 216 F N 0.802 120.553 119.950 -0.333 0.000 2.437 216 F HA 0.076 4.603 4.527 -0.000 0.000 0.288 216 F C 1.744 177.324 175.800 -0.367 0.000 1.085 216 F CA 0.455 58.202 58.000 -0.421 0.000 1.430 216 F CB -0.346 38.550 39.000 -0.175 0.000 1.120 216 F HN -0.303 nan 8.300 nan 0.000 0.556 217 L N 0.691 121.765 121.223 -0.249 0.000 2.376 217 L HA -0.076 4.264 4.340 -0.001 0.000 0.219 217 L C 2.045 178.794 176.870 -0.201 0.000 1.133 217 L CA 1.168 55.859 54.840 -0.248 0.000 0.816 217 L CB -1.571 40.431 42.059 -0.095 0.000 0.933 217 L HN 0.169 nan 8.230 nan 0.000 0.449 218 K N -0.510 119.767 120.400 -0.206 0.000 2.103 218 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 218 K C 1.041 177.721 176.600 0.132 0.000 1.048 218 K CA 0.787 57.050 56.287 -0.040 0.000 0.930 218 K CB -0.102 32.398 32.500 -0.000 0.000 0.716 218 K HN 0.153 nan 8.250 nan 0.000 0.444 219 F N 0.000 119.879 119.950 -0.119 0.000 2.286 219 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 219 F CA 0.000 57.925 58.000 -0.124 0.000 1.383 219 F CB 0.000 38.906 39.000 -0.157 0.000 1.145 219 F HN 0.000 nan 8.300 nan 0.000 0.574