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 3cxd_1_L DATA FIRST_RESID 1 DATA SEQUENCE YIQMTQSPAS LSVSVGETVT ITcRASENIY SFLAWYQQKQ GKSPQLLVYA DATA SEQUENCE ATNLADGVPS RFSGSGSGTQ FSLKINSLQS EDFGTYYcQH FWGTPFTFGS DATA SEQUENCE GTKLEIKRSD AAPTVSIFPP SAAQLSSGGG SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGAERGNGVL NSWTSQDSAD STYSMSSTLT SGGDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.890 175.900 -0.017 0.000 1.272 1 Y CA 0.000 58.088 58.100 -0.019 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 2 I N 2.998 123.652 120.570 0.139 0.000 2.325 2 I HA 0.350 4.517 4.170 -0.004 0.000 0.291 2 I C -0.578 175.588 176.117 0.083 0.000 1.019 2 I CA -0.557 60.753 61.300 0.016 0.000 1.302 2 I CB 0.929 38.784 38.000 -0.241 0.000 1.401 2 I HN 0.440 nan 8.210 nan 0.000 0.485 3 Q N 6.813 126.664 119.800 0.084 0.000 2.340 3 Q HA 0.470 4.808 4.340 -0.004 0.000 0.259 3 Q C -0.882 175.181 176.000 0.104 0.000 0.964 3 Q CA -0.407 55.460 55.803 0.107 0.000 0.900 3 Q CB 1.491 30.287 28.738 0.096 0.000 1.228 3 Q HN 0.445 nan 8.270 nan 0.000 0.449 4 M N 2.285 121.962 119.600 0.129 0.000 2.084 4 M HA 0.242 4.720 4.480 -0.004 0.000 0.351 4 M C -0.089 176.290 176.300 0.132 0.000 1.240 4 M CA -0.244 55.131 55.300 0.125 0.000 1.083 4 M CB 0.539 33.214 32.600 0.125 0.000 1.593 4 M HN 0.615 nan 8.290 nan 0.000 0.463 5 T N 1.794 116.423 114.554 0.125 0.000 2.758 5 T HA 0.532 4.879 4.350 -0.004 0.000 0.285 5 T C -0.414 174.373 174.700 0.145 0.000 0.981 5 T CA -0.691 61.485 62.100 0.126 0.000 0.965 5 T CB 1.778 70.707 68.868 0.103 0.000 0.927 5 T HN 0.719 nan 8.240 nan 0.000 0.448 6 Q N 2.377 122.272 119.800 0.159 0.000 2.226 6 Q HA 0.651 4.989 4.340 -0.004 0.000 0.256 6 Q C -1.014 175.074 176.000 0.148 0.000 0.962 6 Q CA -0.772 55.143 55.803 0.185 0.000 0.887 6 Q CB 1.621 30.491 28.738 0.220 0.000 1.282 6 Q HN 0.814 nan 8.270 nan 0.000 0.449 7 S N 2.364 118.153 115.700 0.148 0.000 2.543 7 S HA 0.588 5.055 4.470 -0.004 0.000 0.273 7 S C -2.829 171.823 174.600 0.086 0.000 1.152 7 S CA -1.160 57.102 58.200 0.102 0.000 0.910 7 S CB 1.552 64.804 63.200 0.087 0.000 1.105 7 S HN 0.508 nan 8.310 nan 0.000 0.465 8 P HA 0.407 nan 4.420 nan 0.000 0.280 8 P C 0.357 177.690 177.300 0.055 0.000 1.272 8 P CA -0.446 62.683 63.100 0.049 0.000 0.819 8 P CB 0.874 32.592 31.700 0.030 0.000 1.122 9 A N 1.120 123.970 122.820 0.051 0.000 1.972 9 A HA 0.026 4.344 4.320 -0.004 0.000 0.219 9 A C 0.892 178.502 177.584 0.043 0.000 1.169 9 A CA 1.671 53.738 52.037 0.051 0.000 0.635 9 A CB -0.935 18.093 19.000 0.046 0.000 0.810 9 A HN 0.727 nan 8.150 nan 0.000 0.446 10 S N -2.318 113.404 115.700 0.038 0.000 2.537 10 S HA 0.714 5.182 4.470 -0.004 0.000 0.271 10 S C -1.166 173.455 174.600 0.035 0.000 1.148 10 S CA -0.774 57.450 58.200 0.041 0.000 0.868 10 S CB 1.139 64.361 63.200 0.037 0.000 1.115 10 S HN 0.242 nan 8.310 nan 0.000 0.461 11 L N 1.333 122.583 121.223 0.044 0.000 2.401 11 L HA 0.694 5.032 4.340 -0.004 0.000 0.266 11 L C -0.439 176.470 176.870 0.064 0.000 0.991 11 L CA -0.614 54.247 54.840 0.036 0.000 0.818 11 L CB 2.478 44.540 42.059 0.006 0.000 1.321 11 L HN 0.804 nan 8.230 nan 0.000 0.413 12 S N 1.913 117.652 115.700 0.066 0.000 2.528 12 S HA 0.564 5.032 4.470 -0.004 0.000 0.303 12 S C -0.632 174.013 174.600 0.076 0.000 1.123 12 S CA -0.464 57.796 58.200 0.100 0.000 1.138 12 S CB 0.395 63.669 63.200 0.123 0.000 0.984 12 S HN 0.269 nan 8.310 nan 0.000 0.474 13 V N 3.698 123.651 119.914 0.064 0.000 2.483 13 V HA 0.553 4.671 4.120 -0.004 0.000 0.295 13 V C 0.526 176.635 176.094 0.025 0.000 1.035 13 V CA -0.791 61.527 62.300 0.030 0.000 0.896 13 V CB 1.765 33.591 31.823 0.005 0.000 0.986 13 V HN 0.716 nan 8.190 nan 0.000 0.447 14 S N 3.083 118.788 115.700 0.007 0.000 2.585 14 S HA 0.513 4.981 4.470 -0.004 0.000 0.277 14 S C -0.116 174.474 174.600 -0.017 0.000 1.241 14 S CA -0.539 57.656 58.200 -0.009 0.000 1.041 14 S CB 1.393 64.588 63.200 -0.009 0.000 0.987 14 S HN 0.520 nan 8.310 nan 0.000 0.512 15 V N 4.387 124.288 119.914 -0.022 0.000 2.720 15 V HA 0.323 4.441 4.120 -0.004 0.000 0.307 15 V C 1.848 177.925 176.094 -0.027 0.000 1.071 15 V CA 1.500 63.788 62.300 -0.021 0.000 1.199 15 V CB -0.056 31.754 31.823 -0.021 0.000 0.900 15 V HN 1.384 nan 8.190 nan 0.000 0.494 16 G N 3.090 111.869 108.800 -0.034 0.000 2.284 16 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.247 16 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.247 16 G C 0.245 175.117 174.900 -0.046 0.000 1.012 16 G CA 0.370 45.447 45.100 -0.038 0.000 0.618 16 G HN 0.734 nan 8.290 nan 0.000 0.521 17 E N 1.496 121.669 120.200 -0.044 0.000 2.390 17 E HA 0.512 4.860 4.350 -0.004 0.000 0.261 17 E C 0.742 177.300 176.600 -0.071 0.000 1.076 17 E CA 0.433 56.805 56.400 -0.048 0.000 0.905 17 E CB 0.522 30.200 29.700 -0.036 0.000 0.984 17 E HN 0.423 nan 8.360 nan 0.000 0.427 18 T N -0.307 114.202 114.554 -0.075 0.000 2.855 18 T HA 0.628 4.976 4.350 -0.004 0.000 0.281 18 T C -0.771 173.871 174.700 -0.098 0.000 1.007 18 T CA -0.797 61.243 62.100 -0.101 0.000 1.009 18 T CB 1.520 70.331 68.868 -0.096 0.000 0.983 18 T HN 0.230 nan 8.240 nan 0.000 0.455 19 V N 2.110 121.947 119.914 -0.128 0.000 3.087 19 V HA 0.818 4.936 4.120 -0.004 0.000 0.306 19 V C -0.690 175.310 176.094 -0.156 0.000 1.187 19 V CA -0.250 61.977 62.300 -0.121 0.000 0.999 19 V CB 2.635 34.392 31.823 -0.110 0.000 1.049 19 V HN 1.425 nan 8.190 nan 0.000 0.431 20 T N 4.209 118.685 114.554 -0.129 0.000 2.807 20 T HA 0.725 5.073 4.350 -0.004 0.000 0.279 20 T C -0.760 173.861 174.700 -0.132 0.000 0.993 20 T CA -0.447 61.567 62.100 -0.144 0.000 0.970 20 T CB 1.017 69.827 68.868 -0.097 0.000 0.950 20 T HN 0.508 nan 8.240 nan 0.000 0.441 21 I N 4.401 124.856 120.570 -0.193 0.000 2.336 21 I HA 0.394 4.561 4.170 -0.004 0.000 0.292 21 I C 1.012 177.121 176.117 -0.014 0.000 0.991 21 I CA -0.678 60.550 61.300 -0.121 0.000 1.227 21 I CB 1.864 39.747 38.000 -0.195 0.000 1.366 21 I HN 0.882 nan 8.210 nan 0.000 0.466 22 T N 2.661 117.284 114.554 0.116 0.000 2.943 22 T HA 0.624 4.972 4.350 -0.004 0.000 0.284 22 T C -0.660 174.248 174.700 0.347 0.000 1.015 22 T CA -0.725 61.511 62.100 0.227 0.000 1.042 22 T CB 1.810 70.762 68.868 0.140 0.000 1.055 22 T HN 0.756 nan 8.240 nan 0.000 0.500 23 c N 3.538 122.378 118.600 0.400 0.000 2.817 23 c HA 0.685 5.252 4.570 -0.004 0.000 0.385 23 c C -0.542 173.719 174.090 0.286 0.000 1.050 23 c CA -0.682 55.844 56.329 0.329 0.000 1.245 23 c CB 0.310 43.010 42.510 0.317 0.000 1.706 23 c HN 1.240 nan 8.230 nan 0.000 0.488 24 R N 4.205 124.828 120.500 0.206 0.000 2.604 24 R HA 0.804 5.141 4.340 -0.004 0.000 0.287 24 R C -0.384 176.012 176.300 0.160 0.000 0.970 24 R CA -0.116 56.093 56.100 0.183 0.000 0.946 24 R CB 1.712 32.082 30.300 0.116 0.000 1.127 24 R HN 0.943 nan 8.270 nan 0.000 0.473 25 A N 2.270 125.192 122.820 0.170 0.000 2.288 25 A HA 0.232 4.549 4.320 -0.004 0.000 0.320 25 A C 0.939 178.568 177.584 0.075 0.000 1.217 25 A CA -0.436 51.675 52.037 0.122 0.000 0.840 25 A CB 1.537 20.632 19.000 0.158 0.000 1.179 25 A HN 0.951 nan 8.150 nan 0.000 0.504 26 S N 2.125 117.860 115.700 0.057 0.000 2.369 26 S HA -0.167 4.300 4.470 -0.004 0.000 0.225 26 S C 0.809 175.426 174.600 0.029 0.000 1.043 26 S CA 2.105 60.330 58.200 0.042 0.000 1.074 26 S CB -0.308 62.919 63.200 0.045 0.000 0.962 26 S HN 0.807 nan 8.310 nan 0.000 0.433 27 E N 0.755 120.971 120.200 0.026 0.000 2.254 27 E HA 0.264 4.611 4.350 -0.004 0.000 0.258 27 E C -0.465 176.141 176.600 0.011 0.000 1.033 27 E CA -0.738 55.677 56.400 0.024 0.000 0.893 27 E CB 0.467 30.197 29.700 0.051 0.000 1.204 27 E HN 0.473 nan 8.360 nan 0.000 0.425 28 N N 1.805 120.482 118.700 -0.038 0.000 2.452 28 N HA 0.032 4.770 4.740 -0.004 0.000 0.266 28 N C 0.145 175.559 175.510 -0.160 0.000 1.175 28 N CA 0.028 52.973 53.050 -0.176 0.000 0.945 28 N CB 0.352 38.633 38.487 -0.343 0.000 1.063 28 N HN 0.436 nan 8.380 nan 0.000 0.472 29 I N 1.734 122.251 120.570 -0.089 0.000 3.833 29 I HA 0.200 4.368 4.170 -0.004 0.000 0.328 29 I C -0.231 175.930 176.117 0.074 0.000 1.554 29 I CA -0.622 60.727 61.300 0.082 0.000 1.116 29 I CB -0.281 37.822 38.000 0.172 0.000 1.182 29 I HN 0.539 nan 8.210 nan 0.000 0.459 30 Y N 1.167 121.408 120.300 -0.098 0.000 2.729 30 Y HA -0.463 4.085 4.550 -0.004 0.000 0.477 30 Y C 1.703 177.513 175.900 -0.151 0.000 1.073 30 Y CA 2.124 60.089 58.100 -0.225 0.000 2.953 30 Y CB -1.663 36.520 38.460 -0.462 0.000 1.086 30 Y HN 0.414 nan 8.280 nan 0.000 0.604 31 S N -1.135 114.408 115.700 -0.262 0.000 3.009 31 S HA 0.317 4.784 4.470 -0.004 0.000 0.254 31 S C -0.462 173.865 174.600 -0.455 0.000 1.004 31 S CA -0.438 57.646 58.200 -0.194 0.000 1.119 31 S CB 0.079 63.154 63.200 -0.209 0.000 1.075 31 S HN 0.307 nan 8.310 nan 0.000 0.618 32 F N 2.770 122.498 119.950 -0.370 0.000 2.659 32 F HA 0.436 4.961 4.527 -0.004 0.000 0.360 32 F C 0.044 174.926 175.800 -1.530 0.000 1.218 32 F CA -0.256 57.091 58.000 -1.089 0.000 1.317 32 F CB -0.104 38.532 39.000 -0.605 0.000 1.697 32 F HN 0.174 nan 8.300 nan 0.000 0.637 33 L N 1.272 121.876 121.223 -1.031 0.000 2.431 33 L HA 0.900 5.237 4.340 -0.004 0.000 0.266 33 L C -0.952 175.775 176.870 -0.238 0.000 0.978 33 L CA -0.513 53.873 54.840 -0.758 0.000 0.822 33 L CB 1.630 42.974 42.059 -1.191 0.000 1.310 33 L HN 0.218 nan 8.230 nan 0.000 0.409 34 A N 3.212 125.937 122.820 -0.160 0.000 2.350 34 A HA 0.801 5.119 4.320 -0.004 0.000 0.318 34 A C -2.107 175.176 177.584 -0.502 0.000 1.132 34 A CA -0.485 51.450 52.037 -0.169 0.000 0.811 34 A CB 0.966 19.889 19.000 -0.128 0.000 1.313 34 A HN 0.762 nan 8.150 nan 0.000 0.454 35 W N -0.325 120.817 121.300 -0.263 0.000 2.702 35 W HA 0.650 5.307 4.660 -0.004 0.000 0.331 35 W C -1.276 175.036 176.519 -0.345 0.000 1.049 35 W CA -0.029 57.224 57.345 -0.154 0.000 1.230 35 W CB 1.672 31.134 29.460 0.003 0.000 1.408 35 W HN 0.615 nan 8.180 nan 0.000 0.492 36 Y N 1.375 121.937 120.300 0.437 0.000 2.462 36 Y HA 0.348 4.895 4.550 -0.004 0.000 0.346 36 Y C -0.044 175.929 175.900 0.122 0.000 0.976 36 Y CA -1.273 56.973 58.100 0.243 0.000 1.044 36 Y CB 2.172 40.782 38.460 0.249 0.000 1.230 36 Y HN 0.264 nan 8.280 nan 0.000 0.455 37 Q N 3.262 123.085 119.800 0.038 0.000 2.316 37 Q HA 0.367 4.705 4.340 -0.004 0.000 0.264 37 Q C -1.530 174.373 176.000 -0.162 0.000 0.987 37 Q CA -0.806 54.777 55.803 -0.367 0.000 0.852 37 Q CB 1.937 30.309 28.738 -0.610 0.000 1.287 37 Q HN 0.816 nan 8.270 nan 0.000 0.448 38 Q N 3.463 123.171 119.800 -0.153 0.000 2.340 38 Q HA 0.402 4.739 4.340 -0.004 0.000 0.268 38 Q C -1.467 174.457 176.000 -0.127 0.000 1.031 38 Q CA -0.604 55.164 55.803 -0.059 0.000 0.804 38 Q CB 1.685 30.491 28.738 0.113 0.000 1.286 38 Q HN 0.511 nan 8.270 nan 0.000 0.448 39 K N 2.527 122.849 120.400 -0.131 0.000 2.164 39 K HA 0.271 4.588 4.320 -0.004 0.000 0.258 39 K C -0.882 175.721 176.600 0.005 0.000 0.951 39 K CA -0.852 55.358 56.287 -0.128 0.000 0.844 39 K CB 1.479 33.840 32.500 -0.231 0.000 1.099 39 K HN 0.550 nan 8.250 nan 0.000 0.435 40 Q N 0.197 120.052 119.800 0.090 0.000 2.269 40 Q HA 0.079 4.417 4.340 -0.004 0.000 0.300 40 Q C 0.993 177.036 176.000 0.072 0.000 1.070 40 Q CA 1.465 57.328 55.803 0.099 0.000 0.957 40 Q CB 0.082 28.904 28.738 0.140 0.000 1.131 40 Q HN 0.936 nan 8.270 nan 0.000 0.377 41 G N 1.014 109.842 108.800 0.046 0.000 2.148 41 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.254 41 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.254 41 G C -0.107 174.799 174.900 0.010 0.000 0.981 41 G CA 0.049 45.166 45.100 0.028 0.000 0.670 41 G HN 0.342 nan 8.290 nan 0.000 0.528 42 K N 0.062 120.462 120.400 -0.000 0.000 2.444 42 K HA 0.683 5.000 4.320 -0.004 0.000 0.252 42 K C 0.378 176.954 176.600 -0.041 0.000 0.993 42 K CA -0.084 56.190 56.287 -0.020 0.000 0.847 42 K CB 1.616 34.102 32.500 -0.024 0.000 1.340 42 K HN 0.390 nan 8.250 nan 0.000 0.446 43 S N 1.102 116.771 115.700 -0.052 0.000 2.584 43 S HA 0.422 4.890 4.470 -0.004 0.000 0.273 43 S C -2.428 172.127 174.600 -0.075 0.000 1.311 43 S CA -1.224 56.931 58.200 -0.076 0.000 1.034 43 S CB 0.272 63.430 63.200 -0.071 0.000 0.939 43 S HN 0.240 nan 8.310 nan 0.000 0.513 44 P HA 0.160 nan 4.420 nan 0.000 0.268 44 P C -0.743 176.563 177.300 0.009 0.000 1.204 44 P CA -0.162 62.897 63.100 -0.070 0.000 0.768 44 P CB 0.326 31.888 31.700 -0.229 0.000 0.842 45 Q N 2.259 122.102 119.800 0.071 0.000 2.293 45 Q HA 0.367 4.705 4.340 -0.004 0.000 0.261 45 Q C -0.922 175.195 176.000 0.194 0.000 0.960 45 Q CA -1.134 54.720 55.803 0.085 0.000 0.882 45 Q CB 1.128 29.854 28.738 -0.019 0.000 1.275 45 Q HN 0.317 nan 8.270 nan 0.000 0.445 46 L N 4.379 125.721 121.223 0.198 0.000 2.477 46 L HA -0.000 4.337 4.340 -0.004 0.000 0.272 46 L C -0.307 176.550 176.870 -0.022 0.000 1.157 46 L CA 0.378 55.266 54.840 0.080 0.000 0.889 46 L CB 0.427 42.524 42.059 0.063 0.000 1.158 46 L HN 0.827 nan 8.230 nan 0.000 0.473 47 L N 5.464 126.648 121.223 -0.066 0.000 2.276 47 L HA 0.313 4.651 4.340 -0.004 0.000 0.194 47 L C 0.095 176.977 176.870 0.020 0.000 1.099 47 L CA 0.855 55.641 54.840 -0.091 0.000 0.800 47 L CB 0.059 42.036 42.059 -0.136 0.000 0.994 47 L HN 0.427 nan 8.230 nan 0.000 0.475 48 V N -0.557 119.423 119.914 0.109 0.000 2.709 48 V HA 0.345 4.462 4.120 -0.004 0.000 0.308 48 V C -1.117 175.080 176.094 0.172 0.000 1.062 48 V CA -0.898 61.496 62.300 0.156 0.000 0.901 48 V CB 1.654 33.623 31.823 0.242 0.000 1.003 48 V HN 0.269 nan 8.190 nan 0.000 0.425 49 Y N 1.889 122.227 120.300 0.063 0.000 2.549 49 Y HA 0.779 5.326 4.550 -0.004 0.000 0.339 49 Y C 0.556 176.549 175.900 0.155 0.000 1.053 49 Y CA -0.776 57.368 58.100 0.073 0.000 1.105 49 Y CB 1.674 40.122 38.460 -0.021 0.000 1.258 49 Y HN 1.135 nan 8.280 nan 0.000 0.478 50 A N 1.503 124.578 122.820 0.426 0.000 2.783 50 A HA -0.012 4.306 4.320 -0.004 0.000 0.292 50 A C 1.579 179.190 177.584 0.045 0.000 1.495 50 A CA 2.160 54.361 52.037 0.273 0.000 0.787 50 A CB -2.234 16.890 19.000 0.207 0.000 1.017 50 A HN 2.794 nan 8.150 nan 0.000 0.516 51 A N -3.770 119.082 122.820 0.053 0.000 2.624 51 A HA -0.249 4.068 4.320 -0.004 0.000 0.235 51 A C 2.383 180.073 177.584 0.176 0.000 0.588 51 A CA 2.777 54.895 52.037 0.134 0.000 1.172 51 A CB -2.451 16.700 19.000 0.251 0.000 1.370 51 A HN 2.484 nan 8.150 nan 0.000 0.695 52 T N -3.136 111.444 114.554 0.042 0.000 3.043 52 T HA 0.354 4.701 4.350 -0.004 0.000 0.272 52 T C 0.055 174.698 174.700 -0.094 0.000 0.990 52 T CA 0.456 62.561 62.100 0.009 0.000 0.897 52 T CB -0.101 68.770 68.868 0.005 0.000 1.111 52 T HN 0.503 nan 8.240 nan 0.000 0.529 53 N N 2.353 120.894 118.700 -0.265 0.000 2.439 53 N HA 0.360 5.098 4.740 -0.004 0.000 0.249 53 N C -0.960 174.369 175.510 -0.301 0.000 1.003 53 N CA -0.534 52.244 53.050 -0.453 0.000 0.942 53 N CB 1.836 39.661 38.487 -1.104 0.000 1.115 53 N HN 0.217 nan 8.380 nan 0.000 0.505 54 L N 2.466 123.637 121.223 -0.087 0.000 2.477 54 L HA 0.182 4.519 4.340 -0.004 0.000 0.272 54 L C 0.514 177.452 176.870 0.112 0.000 1.157 54 L CA -0.047 54.812 54.840 0.031 0.000 0.889 54 L CB -0.020 42.070 42.059 0.052 0.000 1.158 54 L HN 0.574 nan 8.230 nan 0.000 0.473 55 A N 4.048 126.965 122.820 0.162 0.000 2.332 55 A HA 0.274 4.592 4.320 -0.004 0.000 0.258 55 A C -0.113 177.534 177.584 0.104 0.000 1.087 55 A CA -0.667 51.491 52.037 0.201 0.000 0.802 55 A CB -0.000 19.091 19.000 0.152 0.000 1.042 55 A HN 0.752 nan 8.150 nan 0.000 0.489 56 D N 0.350 120.798 120.400 0.079 0.000 2.488 56 D HA 0.360 4.997 4.640 -0.004 0.000 0.238 56 D C 1.267 177.586 176.300 0.032 0.000 1.138 56 D CA 1.993 56.022 54.000 0.048 0.000 0.873 56 D CB 0.356 41.173 40.800 0.028 0.000 1.183 56 D HN 1.166 nan 8.370 nan 0.000 0.458 57 G N 1.075 109.896 108.800 0.033 0.000 2.221 57 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.265 57 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.265 57 G C -0.041 174.876 174.900 0.028 0.000 1.041 57 G CA 0.158 45.275 45.100 0.028 0.000 0.807 57 G HN 0.445 nan 8.290 nan 0.000 0.502 58 V N 0.653 120.592 119.914 0.041 0.000 2.448 58 V HA 0.476 4.594 4.120 -0.004 0.000 0.295 58 V C -1.494 174.679 176.094 0.131 0.000 1.025 58 V CA -1.820 60.507 62.300 0.046 0.000 0.859 58 V CB 1.876 33.687 31.823 -0.019 0.000 0.988 58 V HN 0.141 nan 8.190 nan 0.000 0.431 59 P HA 0.023 nan 4.420 nan 0.000 0.266 59 P C 0.788 178.220 177.300 0.220 0.000 1.180 59 P CA 0.402 63.635 63.100 0.221 0.000 0.765 59 P CB 0.460 32.335 31.700 0.291 0.000 0.806 60 S N 1.646 117.413 115.700 0.111 0.000 2.555 60 S HA -0.109 4.358 4.470 -0.004 0.000 0.230 60 S C 1.544 176.165 174.600 0.035 0.000 0.978 60 S CA 0.589 58.833 58.200 0.073 0.000 0.934 60 S CB -0.454 62.768 63.200 0.038 0.000 0.766 60 S HN 0.570 nan 8.310 nan 0.000 0.533 61 R N 0.382 120.872 120.500 -0.016 0.000 2.235 61 R HA 0.058 4.395 4.340 -0.004 0.000 0.213 61 R C -0.351 175.799 176.300 -0.249 0.000 1.059 61 R CA 0.577 56.580 56.100 -0.161 0.000 0.997 61 R CB -0.511 29.633 30.300 -0.259 0.000 0.884 61 R HN 0.226 nan 8.270 nan 0.000 0.462 62 F N 1.840 121.775 119.950 -0.025 0.000 2.438 62 F HA 0.204 4.728 4.527 -0.004 0.000 0.360 62 F C 0.321 176.089 175.800 -0.054 0.000 1.118 62 F CA -0.190 57.783 58.000 -0.044 0.000 1.164 62 F CB 1.460 40.455 39.000 -0.008 0.000 1.131 62 F HN -0.072 nan 8.300 nan 0.000 0.527 63 S N 3.063 118.790 115.700 0.046 0.000 2.596 63 S HA 0.719 5.186 4.470 -0.004 0.000 0.318 63 S C -0.097 174.490 174.600 -0.021 0.000 1.097 63 S CA -0.598 57.608 58.200 0.008 0.000 1.080 63 S CB 0.614 63.797 63.200 -0.029 0.000 0.991 63 S HN 0.816 nan 8.310 nan 0.000 0.471 64 G N 2.631 111.446 108.800 0.026 0.000 2.348 64 G HA2 0.594 4.552 3.960 -0.004 0.000 0.312 64 G HA3 0.594 4.552 3.960 -0.004 0.000 0.312 64 G C -0.401 174.569 174.900 0.115 0.000 1.126 64 G CA -0.420 44.729 45.100 0.082 0.000 0.865 64 G HN 1.002 nan 8.290 nan 0.000 0.474 65 S N 0.240 116.038 115.700 0.163 0.000 2.651 65 S HA 0.944 5.412 4.470 -0.004 0.000 0.279 65 S C -0.170 174.544 174.600 0.189 0.000 1.148 65 S CA -0.104 58.172 58.200 0.127 0.000 0.837 65 S CB 1.851 65.080 63.200 0.048 0.000 1.138 65 S HN 2.516 nan 8.310 nan 0.000 0.478 66 G N 0.072 108.908 108.800 0.060 0.000 2.640 66 G HA2 0.444 4.401 3.960 -0.004 0.000 0.686 66 G HA3 0.444 4.401 3.960 -0.004 0.000 0.686 66 G C -0.595 174.159 174.900 -0.244 0.000 1.229 66 G CA -0.188 44.827 45.100 -0.142 0.000 0.796 66 G HN 2.270 nan 8.290 nan 0.000 0.654 67 S N 0.622 116.017 115.700 -0.509 0.000 2.537 67 S HA 1.022 5.489 4.470 -0.004 0.000 0.271 67 S C 0.798 175.110 174.600 -0.480 0.000 1.148 67 S CA 0.795 58.764 58.200 -0.384 0.000 0.868 67 S CB 1.687 64.811 63.200 -0.127 0.000 1.115 67 S HN 3.101 nan 8.310 nan 0.000 0.461 68 G N 1.619 110.221 108.800 -0.331 0.000 4.045 68 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.261 68 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.261 68 G C 0.667 175.434 174.900 -0.221 0.000 1.772 68 G CA 0.893 45.822 45.100 -0.286 0.000 1.264 68 G HN 1.681 nan 8.290 nan 0.000 0.609 69 T N 0.594 114.973 114.554 -0.291 0.000 2.992 69 T HA 0.315 4.663 4.350 -0.004 0.000 0.255 69 T C 0.018 174.658 174.700 -0.100 0.000 0.938 69 T CA 1.106 63.147 62.100 -0.098 0.000 0.895 69 T CB 0.011 68.836 68.868 -0.073 0.000 1.221 69 T HN 0.404 nan 8.240 nan 0.000 0.512 70 Q N 1.111 120.707 119.800 -0.339 0.000 2.322 70 Q HA 0.529 4.867 4.340 -0.004 0.000 0.265 70 Q C -1.559 174.165 176.000 -0.459 0.000 0.985 70 Q CA -0.214 55.461 55.803 -0.214 0.000 0.849 70 Q CB 1.753 30.407 28.738 -0.140 0.000 1.274 70 Q HN 0.347 nan 8.270 nan 0.000 0.449 71 F N 0.329 120.335 119.950 0.095 0.000 2.603 71 F HA 0.554 5.079 4.527 -0.004 0.000 0.317 71 F C 0.082 176.059 175.800 0.295 0.000 1.066 71 F CA -0.700 57.408 58.000 0.180 0.000 0.941 71 F CB 2.296 41.398 39.000 0.170 0.000 1.291 71 F HN 0.455 nan 8.300 nan 0.000 0.472 72 S N 1.682 117.692 115.700 0.517 0.000 2.543 72 S HA 0.701 5.169 4.470 -0.004 0.000 0.273 72 S C -1.920 172.708 174.600 0.047 0.000 1.152 72 S CA -0.757 57.623 58.200 0.300 0.000 0.910 72 S CB 1.712 64.980 63.200 0.114 0.000 1.105 72 S HN 0.668 nan 8.310 nan 0.000 0.465 73 L N 1.732 122.684 121.223 -0.451 0.000 2.322 73 L HA 0.745 5.083 4.340 -0.004 0.000 0.279 73 L C -0.434 176.202 176.870 -0.390 0.000 1.036 73 L CA -0.139 54.266 54.840 -0.726 0.000 0.807 73 L CB 1.382 42.492 42.059 -1.581 0.000 1.226 73 L HN 0.924 nan 8.230 nan 0.000 0.433 74 K N 4.983 125.226 120.400 -0.261 0.000 2.397 74 K HA 0.597 4.914 4.320 -0.004 0.000 0.253 74 K C -1.598 174.868 176.600 -0.223 0.000 0.932 74 K CA -0.549 55.616 56.287 -0.203 0.000 0.795 74 K CB 1.333 33.753 32.500 -0.135 0.000 1.159 74 K HN 0.639 nan 8.250 nan 0.000 0.424 75 I N 3.537 123.939 120.570 -0.279 0.000 2.382 75 I HA 0.247 4.414 4.170 -0.004 0.000 0.286 75 I C -0.449 175.493 176.117 -0.293 0.000 1.002 75 I CA -0.960 60.096 61.300 -0.406 0.000 1.135 75 I CB 1.475 39.181 38.000 -0.489 0.000 1.288 75 I HN 0.381 nan 8.210 nan 0.000 0.448 76 N N 4.648 123.184 118.700 -0.274 0.000 2.419 76 N HA 0.149 4.886 4.740 -0.004 0.000 0.264 76 N C -0.219 175.191 175.510 -0.168 0.000 1.031 76 N CA 0.035 52.978 53.050 -0.179 0.000 0.951 76 N CB 1.556 39.962 38.487 -0.134 0.000 1.101 76 N HN 0.569 nan 8.380 nan 0.000 0.488 77 S N 1.030 116.654 115.700 -0.127 0.000 3.477 77 S HA -0.216 4.252 4.470 -0.004 0.000 0.426 77 S C 0.195 174.726 174.600 -0.116 0.000 0.874 77 S CA -0.010 58.131 58.200 -0.100 0.000 1.341 77 S CB -1.026 62.129 63.200 -0.075 0.000 0.917 77 S HN 0.551 nan 8.310 nan 0.000 0.607 78 L N 3.085 124.236 121.223 -0.120 0.000 2.513 78 L HA 0.124 4.462 4.340 -0.004 0.000 0.272 78 L C 0.854 177.695 176.870 -0.048 0.000 1.187 78 L CA 0.591 55.363 54.840 -0.113 0.000 0.895 78 L CB 0.449 42.452 42.059 -0.093 0.000 1.147 78 L HN 0.542 nan 8.230 nan 0.000 0.483 79 Q N 2.221 122.006 119.800 -0.024 0.000 2.249 79 Q HA 0.077 4.415 4.340 -0.004 0.000 0.226 79 Q C 0.998 177.041 176.000 0.070 0.000 0.983 79 Q CA -0.017 55.799 55.803 0.021 0.000 0.930 79 Q CB 1.728 30.487 28.738 0.035 0.000 1.193 79 Q HN 0.857 nan 8.270 nan 0.000 0.508 80 S N 0.741 116.483 115.700 0.070 0.000 2.383 80 S HA -0.183 4.285 4.470 -0.004 0.000 0.229 80 S C 1.398 176.132 174.600 0.222 0.000 1.030 80 S CA 2.000 60.257 58.200 0.096 0.000 1.002 80 S CB -0.044 63.183 63.200 0.046 0.000 0.829 80 S HN 0.647 nan 8.310 nan 0.000 0.467 81 E N -0.239 120.089 120.200 0.214 0.000 2.427 81 E HA -0.065 4.283 4.350 -0.004 0.000 0.196 81 E C 0.407 177.132 176.600 0.208 0.000 1.028 81 E CA 0.793 57.359 56.400 0.277 0.000 0.864 81 E CB -0.268 29.530 29.700 0.163 0.000 0.813 81 E HN 0.391 nan 8.360 nan 0.000 0.514 82 D N 1.513 122.048 120.400 0.226 0.000 2.338 82 D HA 0.024 4.661 4.640 -0.004 0.000 0.239 82 D C 0.244 176.708 176.300 0.273 0.000 1.095 82 D CA 0.038 54.193 54.000 0.258 0.000 0.888 82 D CB -0.515 40.437 40.800 0.253 0.000 0.899 82 D HN 0.322 nan 8.370 nan 0.000 0.525 83 F N 0.373 120.416 119.950 0.156 0.000 2.506 83 F HA 0.464 4.989 4.527 -0.002 0.000 0.351 83 F C 0.948 176.823 175.800 0.125 0.000 1.136 83 F CA -0.186 57.898 58.000 0.141 0.000 1.298 83 F CB 0.692 39.733 39.000 0.069 0.000 1.145 83 F HN 0.003 nan 8.300 nan 0.000 0.593 84 G N 1.595 110.471 108.800 0.127 0.000 2.350 84 G HA2 0.364 4.321 3.960 -0.004 0.000 0.276 84 G HA3 0.364 4.321 3.960 -0.004 0.000 0.276 84 G C -1.563 173.370 174.900 0.054 0.000 1.313 84 G CA -0.548 44.516 45.100 -0.060 0.000 0.903 84 G HN 0.840 nan 8.290 nan 0.000 0.490 85 T N 0.762 115.269 114.554 -0.078 0.000 2.809 85 T HA 0.614 4.961 4.350 -0.004 0.000 0.284 85 T C -1.387 173.168 174.700 -0.242 0.000 0.992 85 T CA -0.109 61.938 62.100 -0.090 0.000 0.957 85 T CB 1.164 69.961 68.868 -0.119 0.000 0.942 85 T HN 0.409 nan 8.240 nan 0.000 0.439 86 Y N 2.139 122.328 120.300 -0.185 0.000 2.328 86 Y HA 0.534 5.081 4.550 -0.004 0.000 0.337 86 Y C -0.322 175.541 175.900 -0.061 0.000 1.008 86 Y CA -0.948 57.147 58.100 -0.008 0.000 1.129 86 Y CB 0.853 39.362 38.460 0.083 0.000 1.185 86 Y HN 0.592 nan 8.280 nan 0.000 0.476 87 Y N 1.583 122.176 120.300 0.488 0.000 2.485 87 Y HA 0.557 5.104 4.550 -0.004 0.000 0.345 87 Y C 0.080 176.278 175.900 0.496 0.000 0.998 87 Y CA -1.300 57.078 58.100 0.465 0.000 1.059 87 Y CB 1.400 40.085 38.460 0.376 0.000 1.234 87 Y HN 0.695 nan 8.280 nan 0.000 0.461 88 c N 1.199 120.026 118.600 0.378 0.000 2.358 88 c HA 0.817 5.385 4.570 -0.004 0.000 0.354 88 c C -0.615 173.489 174.090 0.023 0.000 1.183 88 c CA -0.691 55.516 56.329 -0.203 0.000 2.150 88 c CB 1.240 43.273 42.510 -0.797 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.535 89 Q N 1.011 120.688 119.800 -0.204 0.000 2.320 89 Q HA 0.372 4.709 4.340 -0.004 0.000 0.272 89 Q C -1.283 174.536 176.000 -0.301 0.000 1.023 89 Q CA -0.201 55.403 55.803 -0.332 0.000 0.855 89 Q CB 1.811 30.290 28.738 -0.432 0.000 1.367 89 Q HN 1.089 nan 8.270 nan 0.000 0.406 90 H N 1.342 120.252 119.070 -0.267 0.000 2.505 90 H HA 0.507 5.061 4.556 -0.004 0.000 0.355 90 H C -0.629 174.656 175.328 -0.071 0.000 1.179 90 H CA -0.426 55.473 56.048 -0.248 0.000 1.343 90 H CB 0.485 30.172 29.762 -0.126 0.000 1.501 90 H HN 0.531 nan 8.280 nan 0.000 0.569 91 F N 0.130 120.147 119.950 0.111 0.000 2.790 91 F HA 0.235 4.759 4.527 -0.004 0.000 0.371 91 F C -0.902 175.097 175.800 0.331 0.000 1.293 91 F CA -1.288 56.692 58.000 -0.034 0.000 1.205 91 F CB 0.042 38.788 39.000 -0.424 0.000 1.047 91 F HN 0.574 nan 8.300 nan 0.000 0.510 92 W N 3.309 124.825 121.300 0.361 0.000 2.147 92 W HA 0.545 5.202 4.660 -0.004 0.000 0.325 92 W C 0.087 176.718 176.519 0.187 0.000 0.855 92 W CA -0.286 57.093 57.345 0.058 0.000 1.642 92 W CB 0.635 30.152 29.460 0.095 0.000 1.750 92 W HN 0.626 nan 8.180 nan 0.000 0.359 93 G N 1.839 110.612 108.800 -0.045 0.000 2.612 93 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.686 93 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.686 93 G C -0.980 173.846 174.900 -0.123 0.000 1.274 93 G CA -0.953 44.014 45.100 -0.220 0.000 0.849 93 G HN 0.235 nan 8.290 nan 0.000 0.595 94 T N 3.366 117.745 114.554 -0.292 0.000 2.837 94 T HA 0.694 5.041 4.350 -0.004 0.000 0.285 94 T C -1.515 172.993 174.700 -0.321 0.000 0.984 94 T CA -0.332 61.494 62.100 -0.458 0.000 1.049 94 T CB 1.367 69.986 68.868 -0.415 0.000 0.947 94 T HN 0.676 nan 8.240 nan 0.000 0.472 95 P HA 0.390 nan 4.420 nan 0.000 0.281 95 P C -0.916 176.192 177.300 -0.320 0.000 1.249 95 P CA -0.679 62.133 63.100 -0.481 0.000 0.810 95 P CB 0.562 32.001 31.700 -0.435 0.000 1.008 96 F N 0.840 120.636 119.950 -0.256 0.000 2.471 96 F HA 0.206 4.731 4.527 -0.004 0.000 0.365 96 F C 1.531 177.016 175.800 -0.525 0.000 1.095 96 F CA -0.313 57.331 58.000 -0.594 0.000 1.174 96 F CB 0.301 39.016 39.000 -0.476 0.000 1.105 96 F HN 0.217 nan 8.300 nan 0.000 0.535 97 T N 0.291 114.629 114.554 -0.360 0.000 2.925 97 T HA 0.652 4.999 4.350 -0.004 0.000 0.285 97 T C -0.709 173.871 174.700 -0.201 0.000 1.021 97 T CA -0.751 61.301 62.100 -0.079 0.000 1.042 97 T CB 1.528 70.484 68.868 0.146 0.000 1.037 97 T HN 0.229 nan 8.240 nan 0.000 0.481 98 F N 0.067 120.052 119.950 0.059 0.000 2.483 98 F HA 0.659 5.184 4.527 -0.004 0.000 0.329 98 F C 1.303 177.183 175.800 0.132 0.000 1.064 98 F CA -0.678 57.369 58.000 0.078 0.000 0.986 98 F CB 1.340 40.354 39.000 0.022 0.000 1.218 98 F HN 0.968 nan 8.300 nan 0.000 0.484 99 G N -0.196 108.833 108.800 0.380 0.000 2.594 99 G HA2 0.286 4.244 3.960 -0.004 0.000 0.243 99 G HA3 0.286 4.244 3.960 -0.004 0.000 0.243 99 G C 0.667 175.796 174.900 0.381 0.000 1.229 99 G CA -0.077 45.215 45.100 0.320 0.000 0.843 99 G HN 0.772 nan 8.290 nan 0.000 0.578 100 S N -0.240 115.625 115.700 0.275 0.000 2.555 100 S HA 0.350 4.817 4.470 -0.004 0.000 0.230 100 S C 1.282 176.033 174.600 0.252 0.000 0.978 100 S CA 0.557 58.904 58.200 0.245 0.000 0.934 100 S CB -0.662 62.637 63.200 0.166 0.000 0.766 100 S HN 2.382 nan 8.310 nan 0.000 0.533 101 G N -0.601 108.326 108.800 0.212 0.000 2.675 101 G HA2 0.049 4.007 3.960 -0.004 0.000 0.686 101 G HA3 0.049 4.007 3.960 -0.004 0.000 0.686 101 G C -0.682 174.190 174.900 -0.046 0.000 1.215 101 G CA -0.554 44.472 45.100 -0.123 0.000 0.777 101 G HN 0.470 nan 8.290 nan 0.000 0.638 102 T N 2.836 117.335 114.554 -0.092 0.000 2.930 102 T HA 0.433 4.781 4.350 -0.004 0.000 0.313 102 T C 0.089 174.818 174.700 0.048 0.000 1.019 102 T CA -0.706 61.410 62.100 0.027 0.000 1.004 102 T CB 1.346 70.261 68.868 0.079 0.000 0.987 102 T HN 0.559 nan 8.240 nan 0.000 0.456 103 K N 3.388 123.817 120.400 0.049 0.000 2.339 103 K HA 0.341 4.659 4.320 -0.004 0.000 0.286 103 K C -0.682 175.994 176.600 0.126 0.000 1.050 103 K CA -0.376 55.962 56.287 0.086 0.000 0.956 103 K CB 0.717 33.261 32.500 0.073 0.000 0.990 103 K HN 0.549 nan 8.250 nan 0.000 0.475 104 L N 3.814 125.151 121.223 0.190 0.000 2.319 104 L HA 0.299 4.636 4.340 -0.004 0.000 0.281 104 L C -0.085 176.920 176.870 0.224 0.000 1.005 104 L CA -0.286 54.672 54.840 0.197 0.000 0.828 104 L CB 1.185 43.397 42.059 0.255 0.000 1.227 104 L HN 0.615 nan 8.230 nan 0.000 0.415 105 E N 4.721 125.032 120.200 0.186 0.000 2.202 105 E HA 0.350 4.698 4.350 -0.004 0.000 0.272 105 E C -1.015 175.682 176.600 0.163 0.000 0.951 105 E CA -0.944 55.579 56.400 0.205 0.000 0.813 105 E CB 1.518 31.363 29.700 0.243 0.000 1.151 105 E HN 0.414 nan 8.360 nan 0.000 0.398 106 I N 3.469 124.111 120.570 0.121 0.000 2.371 106 I HA 0.168 4.336 4.170 -0.004 0.000 0.290 106 I C 0.376 176.488 176.117 -0.009 0.000 1.028 106 I CA -0.440 60.883 61.300 0.039 0.000 1.345 106 I CB 0.642 38.624 38.000 -0.030 0.000 1.407 106 I HN 0.473 nan 8.210 nan 0.000 0.501 107 K N 6.647 127.040 120.400 -0.011 0.000 2.298 107 K HA 0.336 4.654 4.320 -0.004 0.000 0.280 107 K C -0.291 176.160 176.600 -0.248 0.000 1.032 107 K CA -0.045 56.214 56.287 -0.047 0.000 0.958 107 K CB 0.780 33.299 32.500 0.032 0.000 0.978 107 K HN 0.570 nan 8.250 nan 0.000 0.472 108 R N 1.549 121.735 120.500 -0.523 0.000 2.774 108 R HA 0.291 4.628 4.340 -0.004 0.000 0.272 108 R C -0.986 175.145 176.300 -0.283 0.000 1.000 108 R CA -0.724 55.055 56.100 -0.534 0.000 0.906 108 R CB 1.608 31.375 30.300 -0.889 0.000 1.227 108 R HN 0.946 nan 8.270 nan 0.000 0.468 109 S N 1.281 116.914 115.700 -0.111 0.000 2.562 109 S HA 0.095 4.562 4.470 -0.004 0.000 0.281 109 S C -0.226 174.452 174.600 0.130 0.000 1.333 109 S CA -0.701 57.515 58.200 0.028 0.000 1.052 109 S CB 0.687 63.899 63.200 0.020 0.000 0.884 109 S HN 0.398 nan 8.310 nan 0.000 0.506 110 D N 1.546 122.077 120.400 0.217 0.000 2.449 110 D HA 0.476 5.113 4.640 -0.004 0.000 0.236 110 D C -0.010 176.440 176.300 0.251 0.000 1.149 110 D CA 0.751 54.934 54.000 0.305 0.000 0.878 110 D CB 0.654 41.587 40.800 0.221 0.000 1.198 110 D HN 0.892 nan 8.370 nan 0.000 0.446 111 A N 0.840 123.856 122.820 0.327 0.000 2.459 111 A HA 0.661 4.978 4.320 -0.004 0.000 0.296 111 A C -0.470 177.278 177.584 0.274 0.000 1.039 111 A CA -0.669 51.516 52.037 0.246 0.000 0.698 111 A CB 1.425 20.542 19.000 0.196 0.000 1.261 111 A HN 0.555 nan 8.150 nan 0.000 0.405 112 A N 3.530 126.467 122.820 0.195 0.000 2.445 112 A HA 0.670 4.987 4.320 -0.004 0.000 0.242 112 A C -2.231 175.410 177.584 0.095 0.000 1.075 112 A CA -1.056 51.067 52.037 0.144 0.000 0.777 112 A CB -0.410 18.652 19.000 0.103 0.000 1.013 112 A HN 0.580 nan 8.150 nan 0.000 0.493 113 P HA 0.211 nan 4.420 nan 0.000 0.279 113 P C -0.535 176.782 177.300 0.028 0.000 1.239 113 P CA 0.008 63.118 63.100 0.017 0.000 0.789 113 P CB 0.746 32.272 31.700 -0.290 0.000 0.933 114 T N 2.463 117.064 114.554 0.077 0.000 2.728 114 T HA 0.264 4.612 4.350 -0.004 0.000 0.296 114 T C 0.234 174.971 174.700 0.063 0.000 0.940 114 T CA -0.247 61.887 62.100 0.057 0.000 1.013 114 T CB 0.152 69.058 68.868 0.064 0.000 0.912 114 T HN 0.089 nan 8.240 nan 0.000 0.484 115 V N 4.007 123.936 119.914 0.025 0.000 2.407 115 V HA 0.484 4.602 4.120 -0.004 0.000 0.278 115 V C 0.169 176.279 176.094 0.027 0.000 1.037 115 V CA -0.631 61.679 62.300 0.016 0.000 0.900 115 V CB 1.517 33.308 31.823 -0.052 0.000 0.983 115 V HN 0.925 nan 8.190 nan 0.000 0.459 116 S N 5.146 120.898 115.700 0.087 0.000 2.532 116 S HA 0.722 5.190 4.470 -0.004 0.000 0.299 116 S C -0.647 173.921 174.600 -0.053 0.000 1.105 116 S CA -0.422 57.792 58.200 0.023 0.000 1.018 116 S CB 1.901 65.245 63.200 0.239 0.000 1.021 116 S HN 0.608 nan 8.310 nan 0.000 0.483 117 I N 2.446 122.849 120.570 -0.278 0.000 2.493 117 I HA 0.695 4.863 4.170 -0.004 0.000 0.298 117 I C -1.854 173.960 176.117 -0.506 0.000 0.998 117 I CA -0.858 60.344 61.300 -0.164 0.000 1.137 117 I CB 0.704 38.728 38.000 0.041 0.000 1.310 117 I HN 0.557 nan 8.210 nan 0.000 0.445 118 F N 7.789 127.720 119.950 -0.032 0.000 2.539 118 F HA 0.559 5.125 4.527 0.064 0.000 0.318 118 F C -2.254 173.325 175.800 -0.367 0.000 1.135 118 F CA -1.825 56.062 58.000 -0.189 0.000 0.915 118 F CB 1.715 40.630 39.000 -0.141 0.000 1.176 118 F HN 0.305 nan 8.300 nan 0.000 0.440 119 P HA 0.215 nan 4.420 nan 0.000 0.275 119 P C -2.664 174.430 177.300 -0.344 0.000 1.228 119 P CA -1.596 61.010 63.100 -0.823 0.000 0.786 119 P CB 0.242 31.320 31.700 -1.037 0.000 0.927 120 P HA -0.052 nan 4.420 nan 0.000 0.261 120 P C 0.469 177.637 177.300 -0.220 0.000 1.173 120 P CA 0.623 63.496 63.100 -0.379 0.000 0.760 120 P CB 0.069 31.319 31.700 -0.749 0.000 0.783 121 S N 3.137 118.742 115.700 -0.159 0.000 2.558 121 S HA 0.165 4.633 4.470 -0.004 0.000 0.288 121 S C 1.623 176.183 174.600 -0.067 0.000 1.318 121 S CA 0.071 58.214 58.200 -0.095 0.000 1.056 121 S CB 0.143 63.293 63.200 -0.082 0.000 0.853 121 S HN 0.466 nan 8.310 nan 0.000 0.505 122 A N 4.833 127.632 122.820 -0.035 0.000 1.972 122 A HA 0.104 4.422 4.320 -0.004 0.000 0.219 122 A C 2.345 179.921 177.584 -0.013 0.000 1.169 122 A CA 1.763 53.794 52.037 -0.010 0.000 0.635 122 A CB -1.234 17.767 19.000 0.001 0.000 0.810 122 A HN 1.224 nan 8.150 nan 0.000 0.446 123 A N -1.016 121.790 122.820 -0.023 0.000 1.968 123 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 123 A C 2.139 179.705 177.584 -0.029 0.000 1.169 123 A CA 1.567 53.590 52.037 -0.022 0.000 0.638 123 A CB -0.436 18.549 19.000 -0.024 0.000 0.812 123 A HN 0.632 nan 8.150 nan 0.000 0.446 124 Q N -0.445 119.327 119.800 -0.046 0.000 2.172 124 Q HA -0.019 4.319 4.340 -0.004 0.000 0.200 124 Q C 1.873 177.846 176.000 -0.045 0.000 0.964 124 Q CA 0.789 56.558 55.803 -0.056 0.000 0.855 124 Q CB -0.162 28.523 28.738 -0.089 0.000 0.918 124 Q HN 0.698 nan 8.270 nan 0.000 0.444 125 L N -0.034 121.169 121.223 -0.033 0.000 2.046 125 L HA -0.132 4.205 4.340 -0.004 0.000 0.208 125 L C 2.133 179.008 176.870 0.008 0.000 1.077 125 L CA 1.035 55.874 54.840 -0.001 0.000 0.747 125 L CB -0.251 41.825 42.059 0.030 0.000 0.896 125 L HN 0.102 nan 8.230 nan 0.000 0.432 126 S N -1.251 114.450 115.700 0.003 0.000 2.595 126 S HA -0.091 4.377 4.470 -0.004 0.000 0.235 126 S C 1.775 176.375 174.600 -0.001 0.000 0.974 126 S CA 0.908 59.111 58.200 0.004 0.000 0.942 126 S CB -0.013 63.189 63.200 0.003 0.000 0.766 126 S HN 0.342 nan 8.310 nan 0.000 0.536 127 S N -0.172 115.524 115.700 -0.007 0.000 2.559 127 S HA 0.408 4.875 4.470 -0.004 0.000 0.226 127 S C 1.276 175.871 174.600 -0.008 0.000 1.000 127 S CA 0.635 58.829 58.200 -0.010 0.000 0.948 127 S CB 0.004 63.193 63.200 -0.018 0.000 0.870 127 S HN 0.658 nan 8.310 nan 0.000 0.497 128 G N 0.295 109.094 108.800 -0.002 0.000 2.157 128 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.248 128 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.248 128 G C 0.304 175.202 174.900 -0.003 0.000 0.979 128 G CA -0.039 45.063 45.100 0.004 0.000 0.650 128 G HN 0.998 nan 8.290 nan 0.000 0.529 129 G N -1.064 107.723 108.800 -0.022 0.000 2.473 129 G HA2 0.815 4.772 3.960 -0.004 0.000 0.321 129 G HA3 0.815 4.772 3.960 -0.004 0.000 0.321 129 G C -0.105 174.745 174.900 -0.083 0.000 1.200 129 G CA -0.264 44.810 45.100 -0.044 0.000 0.963 129 G HN 1.443 nan 8.290 nan 0.000 0.483 130 G N -0.331 108.397 108.800 -0.121 0.000 2.704 130 G HA2 0.490 4.448 3.960 -0.004 0.000 0.280 130 G HA3 0.490 4.448 3.960 -0.004 0.000 0.280 130 G C -1.023 173.718 174.900 -0.266 0.000 1.499 130 G CA -0.158 44.793 45.100 -0.249 0.000 1.146 130 G HN 0.642 nan 8.290 nan 0.000 0.558 131 S N 0.447 115.977 115.700 -0.283 0.000 2.502 131 S HA 0.617 5.085 4.470 -0.004 0.000 0.304 131 S C -0.073 174.363 174.600 -0.273 0.000 1.097 131 S CA -0.491 57.558 58.200 -0.253 0.000 1.045 131 S CB 1.873 64.963 63.200 -0.183 0.000 1.019 131 S HN 0.552 nan 8.310 nan 0.000 0.481 132 V N 4.216 123.963 119.914 -0.279 0.000 2.370 132 V HA 0.484 4.602 4.120 -0.004 0.000 0.279 132 V C -0.179 175.891 176.094 -0.041 0.000 1.029 132 V CA -0.641 61.567 62.300 -0.153 0.000 0.870 132 V CB 1.301 33.046 31.823 -0.129 0.000 0.984 132 V HN 0.639 nan 8.190 nan 0.000 0.451 133 V N 3.714 123.667 119.914 0.063 0.000 2.547 133 V HA 0.469 4.586 4.120 -0.004 0.000 0.299 133 V C -0.149 176.030 176.094 0.143 0.000 1.040 133 V CA -0.449 61.851 62.300 -0.000 0.000 0.913 133 V CB 1.829 33.478 31.823 -0.291 0.000 0.992 133 V HN 0.986 nan 8.190 nan 0.000 0.449 134 c N 5.609 124.235 118.600 0.043 0.000 2.381 134 c HA 0.684 5.251 4.570 -0.004 0.000 0.328 134 c C -0.740 173.284 174.090 -0.109 0.000 1.190 134 c CA -0.723 55.608 56.329 0.003 0.000 1.369 134 c CB -0.052 42.419 42.510 -0.064 0.000 2.029 134 c HN 0.684 nan 8.230 nan 0.000 0.448 135 F N 5.477 125.541 119.950 0.190 0.000 2.404 135 F HA 0.669 5.188 4.527 -0.013 0.000 0.339 135 F C 0.030 175.870 175.800 0.068 0.000 1.105 135 F CA -0.819 57.260 58.000 0.131 0.000 1.087 135 F CB 1.222 40.336 39.000 0.189 0.000 1.143 135 F HN 0.251 nan 8.300 nan 0.000 0.491 136 L N 4.677 126.064 121.223 0.272 0.000 2.366 136 L HA 0.402 4.740 4.340 -0.004 0.000 0.266 136 L C -0.729 176.333 176.870 0.320 0.000 1.010 136 L CA -0.382 54.556 54.840 0.164 0.000 0.879 136 L CB 0.622 42.657 42.059 -0.039 0.000 1.228 136 L HN 0.410 nan 8.230 nan 0.000 0.439 137 N N 2.139 120.992 118.700 0.255 0.000 2.405 137 N HA 0.385 5.123 4.740 -0.004 0.000 0.299 137 N C -0.483 175.154 175.510 0.213 0.000 1.075 137 N CA -0.818 52.355 53.050 0.204 0.000 0.884 137 N CB 1.063 39.603 38.487 0.089 0.000 1.194 137 N HN 0.392 nan 8.380 nan 0.000 0.491 138 N N 0.149 118.916 118.700 0.111 0.000 2.573 138 N HA -0.208 4.529 4.740 -0.004 0.000 0.280 138 N C -1.472 174.128 175.510 0.149 0.000 1.187 138 N CA 0.653 53.730 53.050 0.044 0.000 0.717 138 N CB -1.418 37.085 38.487 0.028 0.000 0.899 138 N HN 0.509 nan 8.380 nan 0.000 0.546 139 F N -1.274 118.728 119.950 0.087 0.000 2.603 139 F HA 0.845 5.369 4.527 -0.005 0.000 0.317 139 F C -0.750 175.214 175.800 0.273 0.000 1.066 139 F CA -1.423 56.616 58.000 0.065 0.000 0.941 139 F CB 1.489 40.369 39.000 -0.201 0.000 1.291 139 F HN 0.062 nan 8.300 nan 0.000 0.472 140 Y N 2.495 123.017 120.300 0.371 0.000 2.519 140 Y HA 0.579 5.126 4.550 -0.005 0.000 0.336 140 Y C -2.878 173.349 175.900 0.545 0.000 1.089 140 Y CA -2.162 56.182 58.100 0.405 0.000 1.025 140 Y CB 2.658 41.263 38.460 0.241 0.000 1.318 140 Y HN 0.530 nan 8.280 nan 0.000 0.452 141 P HA 0.107 nan 4.420 nan 0.000 0.293 141 P C -0.085 177.146 177.300 -0.116 0.000 1.298 141 P CA -0.032 62.581 63.100 -0.813 0.000 0.757 141 P CB 1.269 32.613 31.700 -0.594 0.000 1.262 142 K N -0.339 119.824 120.400 -0.394 0.000 2.007 142 K HA -0.085 4.232 4.320 -0.004 0.000 0.206 142 K C 0.199 176.853 176.600 0.090 0.000 1.047 142 K CA 1.099 57.099 56.287 -0.479 0.000 0.937 142 K CB -0.704 31.238 32.500 -0.929 0.000 0.718 142 K HN 0.515 nan 8.250 nan 0.000 0.438 143 D N 1.263 121.670 120.400 0.011 0.000 2.455 143 D HA 0.053 4.691 4.640 -0.004 0.000 0.241 143 D C 0.066 176.557 176.300 0.319 0.000 1.138 143 D CA 0.220 54.302 54.000 0.137 0.000 0.877 143 D CB 0.909 41.711 40.800 0.003 0.000 1.187 143 D HN 0.027 nan 8.370 nan 0.000 0.451 144 I N 1.151 121.939 120.570 0.363 0.000 2.787 144 I HA 0.173 4.341 4.170 -0.004 0.000 0.294 144 I C -1.667 174.529 176.117 0.132 0.000 1.365 144 I CA -0.660 60.760 61.300 0.199 0.000 1.029 144 I CB 2.228 40.161 38.000 -0.111 0.000 1.313 144 I HN 0.288 nan 8.210 nan 0.000 0.431 145 N N 5.340 124.059 118.700 0.032 0.000 2.408 145 N HA 0.540 5.277 4.740 -0.004 0.000 0.280 145 N C -0.883 174.586 175.510 -0.068 0.000 1.002 145 N CA -0.255 52.800 53.050 0.009 0.000 0.907 145 N CB 2.453 40.946 38.487 0.010 0.000 1.161 145 N HN 0.201 nan 8.380 nan 0.000 0.488 146 V N 2.515 122.386 119.914 -0.072 0.000 2.495 146 V HA 0.480 4.597 4.120 -0.004 0.000 0.298 146 V C 0.002 176.036 176.094 -0.100 0.000 1.031 146 V CA -0.680 61.533 62.300 -0.145 0.000 0.871 146 V CB 1.824 33.542 31.823 -0.175 0.000 0.988 146 V HN 0.444 nan 8.190 nan 0.000 0.432 147 K N 2.960 123.255 120.400 -0.175 0.000 2.426 147 K HA 0.520 4.837 4.320 -0.004 0.000 0.251 147 K C -1.742 174.739 176.600 -0.198 0.000 0.941 147 K CA -0.636 55.601 56.287 -0.084 0.000 0.808 147 K CB 2.868 35.346 32.500 -0.037 0.000 1.265 147 K HN 0.563 nan 8.250 nan 0.000 0.432 148 W N 1.450 122.740 121.300 -0.016 0.000 2.570 148 W HA 0.423 5.077 4.660 -0.010 0.000 0.337 148 W C -0.180 176.320 176.519 -0.030 0.000 1.067 148 W CA -0.479 56.859 57.345 -0.011 0.000 1.229 148 W CB 1.475 30.937 29.460 0.004 0.000 1.355 148 W HN 0.167 nan 8.180 nan 0.000 0.555 149 K N 3.597 124.126 120.400 0.214 0.000 2.578 149 K HA 0.462 4.779 4.320 -0.004 0.000 0.250 149 K C -1.233 175.368 176.600 0.002 0.000 0.955 149 K CA -0.620 55.705 56.287 0.064 0.000 0.825 149 K CB 1.599 34.095 32.500 -0.007 0.000 1.151 149 K HN 0.346 nan 8.250 nan 0.000 0.432 150 I N 3.034 123.537 120.570 -0.113 0.000 2.355 150 I HA 0.140 4.308 4.170 -0.004 0.000 0.288 150 I C -0.272 175.634 176.117 -0.352 0.000 0.999 150 I CA -0.332 60.750 61.300 -0.364 0.000 1.163 150 I CB 1.389 39.100 38.000 -0.481 0.000 1.316 150 I HN 0.659 nan 8.210 nan 0.000 0.454 151 D N 5.079 125.280 120.400 -0.331 0.000 3.012 151 D HA -0.205 4.433 4.640 -0.004 0.000 0.222 151 D C 1.134 177.368 176.300 -0.110 0.000 1.167 151 D CA 1.770 55.663 54.000 -0.179 0.000 0.854 151 D CB -0.947 39.812 40.800 -0.067 0.000 1.107 151 D HN 1.112 nan 8.370 nan 0.000 0.421 152 G N -1.083 107.651 108.800 -0.109 0.000 2.358 152 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.224 152 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.224 152 G C 0.545 175.411 174.900 -0.057 0.000 1.073 152 G CA 0.509 45.568 45.100 -0.068 0.000 0.635 152 G HN 1.328 nan 8.290 nan 0.000 0.509 153 A N 0.949 123.728 122.820 -0.069 0.000 2.450 153 A HA 0.599 4.917 4.320 -0.004 0.000 0.255 153 A C 0.494 178.047 177.584 -0.051 0.000 1.096 153 A CA 0.917 52.922 52.037 -0.054 0.000 0.778 153 A CB 0.303 19.269 19.000 -0.056 0.000 1.031 153 A HN 0.700 nan 8.150 nan 0.000 0.494 154 E N 0.340 120.529 120.200 -0.019 0.000 2.428 154 E HA 0.335 4.682 4.350 -0.004 0.000 0.257 154 E C -0.032 176.580 176.600 0.020 0.000 1.197 154 E CA -0.096 56.312 56.400 0.013 0.000 0.974 154 E CB 0.389 30.102 29.700 0.020 0.000 0.976 154 E HN 0.569 nan 8.360 nan 0.000 0.463 155 R N 0.230 120.774 120.500 0.073 0.000 2.533 155 R HA 0.417 4.755 4.340 -0.004 0.000 0.288 155 R C -0.434 175.921 176.300 0.091 0.000 1.039 155 R CA 0.060 56.197 56.100 0.060 0.000 0.909 155 R CB 1.601 31.930 30.300 0.047 0.000 1.195 155 R HN 0.482 nan 8.270 nan 0.000 0.438 156 G N 2.686 111.515 108.800 0.048 0.000 3.829 156 G HA2 0.048 4.006 3.960 -0.004 0.000 0.279 156 G HA3 0.048 4.006 3.960 -0.004 0.000 0.279 156 G C -0.138 174.776 174.900 0.023 0.000 1.008 156 G CA -0.227 44.906 45.100 0.054 0.000 0.840 156 G HN 0.490 nan 8.290 nan 0.000 0.474 157 N N 1.570 120.267 118.700 -0.005 0.000 2.174 157 N HA -0.019 4.719 4.740 -0.004 0.000 0.191 157 N C 1.845 177.335 175.510 -0.033 0.000 1.059 157 N CA 1.335 54.375 53.050 -0.016 0.000 0.889 157 N CB -0.542 37.931 38.487 -0.023 0.000 1.069 157 N HN 0.122 nan 8.380 nan 0.000 0.461 158 G N 1.174 109.932 108.800 -0.070 0.000 3.574 158 G HA2 0.263 4.220 3.960 -0.004 0.000 0.262 158 G HA3 0.263 4.220 3.960 -0.004 0.000 0.262 158 G C -0.367 174.457 174.900 -0.126 0.000 1.231 158 G CA -0.163 44.886 45.100 -0.086 0.000 1.608 158 G HN 0.158 nan 8.290 nan 0.000 0.628 159 V N 1.218 121.080 119.914 -0.086 0.000 2.370 159 V HA 0.682 4.799 4.120 -0.004 0.000 0.279 159 V C -0.659 175.440 176.094 0.008 0.000 1.029 159 V CA -0.759 61.505 62.300 -0.061 0.000 0.870 159 V CB 1.091 32.935 31.823 0.035 0.000 0.984 159 V HN 0.222 nan 8.190 nan 0.000 0.451 160 L N 7.161 128.388 121.223 0.007 0.000 2.406 160 L HA 0.639 4.976 4.340 -0.004 0.000 0.272 160 L C -0.672 176.218 176.870 0.033 0.000 0.980 160 L CA -0.576 54.281 54.840 0.029 0.000 0.831 160 L CB 2.178 44.246 42.059 0.015 0.000 1.253 160 L HN 0.570 nan 8.230 nan 0.000 0.406 161 N N 1.311 120.032 118.700 0.035 0.000 2.384 161 N HA 0.541 5.278 4.740 -0.004 0.000 0.301 161 N C -1.010 174.502 175.510 0.003 0.000 1.133 161 N CA -0.535 52.489 53.050 -0.043 0.000 0.853 161 N CB 2.260 40.637 38.487 -0.183 0.000 1.241 161 N HN 0.366 nan 8.380 nan 0.000 0.502 162 S N 0.535 116.205 115.700 -0.049 0.000 2.677 162 S HA 0.407 4.874 4.470 -0.004 0.000 0.283 162 S C -1.179 173.468 174.600 0.077 0.000 1.159 162 S CA -0.769 57.490 58.200 0.098 0.000 1.001 162 S CB 0.465 63.732 63.200 0.111 0.000 1.032 162 S HN 0.381 nan 8.310 nan 0.000 0.487 163 W N 2.800 124.179 121.300 0.132 0.000 2.253 163 W HA 0.367 5.028 4.660 0.002 0.000 0.348 163 W C 0.865 177.467 176.519 0.137 0.000 1.229 163 W CA -0.500 56.937 57.345 0.153 0.000 1.335 163 W CB 1.374 30.912 29.460 0.130 0.000 1.165 163 W HN 0.706 nan 8.180 nan 0.000 0.631 164 T N -1.487 113.299 114.554 0.388 0.000 2.948 164 T HA 0.423 4.770 4.350 -0.004 0.000 0.285 164 T C -0.099 174.767 174.700 0.276 0.000 1.019 164 T CA -0.780 61.469 62.100 0.248 0.000 1.013 164 T CB 1.455 70.402 68.868 0.132 0.000 1.117 164 T HN 0.192 nan 8.240 nan 0.000 0.533 165 S N 1.234 117.031 115.700 0.163 0.000 2.564 165 S HA 0.155 4.622 4.470 -0.004 0.000 0.278 165 S C 0.231 174.797 174.600 -0.057 0.000 1.333 165 S CA -0.695 57.581 58.200 0.126 0.000 1.048 165 S CB 0.495 63.757 63.200 0.104 0.000 0.900 165 S HN 0.803 nan 8.310 nan 0.000 0.505 166 Q N 2.935 122.605 119.800 -0.218 0.000 2.239 166 Q HA -0.058 4.280 4.340 -0.004 0.000 0.286 166 Q C -0.208 175.502 176.000 -0.483 0.000 1.102 166 Q CA -0.062 55.349 55.803 -0.653 0.000 0.936 166 Q CB 0.215 28.554 28.738 -0.665 0.000 1.127 166 Q HN 0.669 nan 8.270 nan 0.000 0.380 167 D N 2.485 122.620 120.400 -0.442 0.000 2.313 167 D HA -0.025 4.613 4.640 -0.004 0.000 0.247 167 D C 0.637 176.642 176.300 -0.491 0.000 1.094 167 D CA 0.222 53.993 54.000 -0.381 0.000 0.925 167 D CB 1.318 41.975 40.800 -0.238 0.000 1.188 167 D HN 0.614 nan 8.370 nan 0.000 0.430 168 S N 1.507 116.905 115.700 -0.503 0.000 2.382 168 S HA -0.157 4.310 4.470 -0.004 0.000 0.228 168 S C 2.011 176.476 174.600 -0.225 0.000 1.027 168 S CA 0.860 58.792 58.200 -0.447 0.000 0.991 168 S CB -0.609 62.498 63.200 -0.155 0.000 0.823 168 S HN 0.682 nan 8.310 nan 0.000 0.469 169 A N 3.378 126.095 122.820 -0.171 0.000 1.829 169 A HA -0.154 4.163 4.320 -0.004 0.000 0.216 169 A C 1.945 179.456 177.584 -0.121 0.000 1.207 169 A CA 1.894 53.863 52.037 -0.113 0.000 0.622 169 A CB -0.844 18.101 19.000 -0.093 0.000 0.846 169 A HN 0.738 nan 8.150 nan 0.000 0.447 170 D N -3.067 117.246 120.400 -0.145 0.000 2.469 170 D HA 0.183 4.821 4.640 -0.004 0.000 0.213 170 D C 0.316 176.508 176.300 -0.180 0.000 1.135 170 D CA 0.860 54.780 54.000 -0.133 0.000 0.834 170 D CB -0.143 40.599 40.800 -0.097 0.000 1.009 170 D HN 0.238 nan 8.370 nan 0.000 0.507 171 S N -0.713 114.838 115.700 -0.249 0.000 3.490 171 S HA -0.173 4.294 4.470 -0.004 0.000 0.301 171 S C 0.645 175.047 174.600 -0.329 0.000 1.233 171 S CA 1.109 59.121 58.200 -0.313 0.000 0.914 171 S CB -2.565 60.471 63.200 -0.272 0.000 1.047 171 S HN 0.836 nan 8.310 nan 0.000 0.602 172 T N -1.429 112.949 114.554 -0.293 0.000 2.880 172 T HA 0.752 5.099 4.350 -0.004 0.000 0.279 172 T C -0.243 174.157 174.700 -0.499 0.000 0.990 172 T CA -0.577 61.383 62.100 -0.232 0.000 0.938 172 T CB 0.843 69.647 68.868 -0.107 0.000 1.206 172 T HN 0.174 nan 8.240 nan 0.000 0.573 173 Y N -0.974 119.115 120.300 -0.351 0.000 2.562 173 Y HA 0.658 5.204 4.550 -0.006 0.000 0.343 173 Y C 0.389 175.893 175.900 -0.659 0.000 1.025 173 Y CA -0.815 56.995 58.100 -0.484 0.000 1.082 173 Y CB 2.684 40.804 38.460 -0.567 0.000 1.264 173 Y HN 0.742 nan 8.280 nan 0.000 0.478 174 S N 2.650 118.290 115.700 -0.100 0.000 2.599 174 S HA 0.699 5.167 4.470 -0.004 0.000 0.287 174 S C -1.406 173.321 174.600 0.211 0.000 1.105 174 S CA -0.870 57.376 58.200 0.077 0.000 0.899 174 S CB 1.857 65.092 63.200 0.058 0.000 1.100 174 S HN 0.613 nan 8.310 nan 0.000 0.482 175 M N 2.987 122.744 119.600 0.261 0.000 2.277 175 M HA 0.356 4.833 4.480 -0.004 0.000 0.282 175 M C -1.215 175.132 176.300 0.077 0.000 1.074 175 M CA -0.424 54.889 55.300 0.022 0.000 0.954 175 M CB 1.895 34.320 32.600 -0.291 0.000 1.672 175 M HN 0.793 nan 8.290 nan 0.000 0.471 176 S N 2.761 118.503 115.700 0.071 0.000 2.541 176 S HA 0.669 5.137 4.470 -0.004 0.000 0.283 176 S C -0.567 174.021 174.600 -0.019 0.000 1.196 176 S CA -0.529 57.730 58.200 0.098 0.000 1.062 176 S CB 1.810 65.114 63.200 0.174 0.000 1.009 176 S HN 0.661 nan 8.310 nan 0.000 0.502 177 S N 1.792 117.498 115.700 0.010 0.000 2.659 177 S HA 0.596 5.063 4.470 -0.004 0.000 0.312 177 S C -1.062 173.664 174.600 0.209 0.000 1.114 177 S CA -0.532 57.739 58.200 0.118 0.000 1.063 177 S CB 0.849 64.156 63.200 0.178 0.000 0.996 177 S HN 0.814 nan 8.310 nan 0.000 0.478 178 T N 5.599 120.206 114.554 0.088 0.000 2.864 178 T HA 0.326 4.674 4.350 -0.004 0.000 0.310 178 T C -0.575 174.005 174.700 -0.199 0.000 1.040 178 T CA -0.405 61.670 62.100 -0.041 0.000 0.977 178 T CB 0.687 69.511 68.868 -0.074 0.000 0.976 178 T HN 0.574 nan 8.240 nan 0.000 0.459 179 L N 4.184 125.105 121.223 -0.504 0.000 2.315 179 L HA 0.511 4.849 4.340 -0.004 0.000 0.283 179 L C 0.276 176.901 176.870 -0.408 0.000 1.089 179 L CA 0.444 54.864 54.840 -0.700 0.000 0.833 179 L CB 0.622 41.833 42.059 -1.413 0.000 1.170 179 L HN 0.535 nan 8.230 nan 0.000 0.442 180 T N 4.124 118.517 114.554 -0.268 0.000 2.771 180 T HA 0.756 5.103 4.350 -0.004 0.000 0.281 180 T C -0.369 174.248 174.700 -0.138 0.000 0.982 180 T CA 0.028 62.019 62.100 -0.181 0.000 0.978 180 T CB 0.364 69.157 68.868 -0.125 0.000 0.930 180 T HN 0.911 nan 8.240 nan 0.000 0.447 181 S N 2.756 118.391 115.700 -0.108 0.000 2.661 181 S HA 0.642 5.109 4.470 -0.004 0.000 0.285 181 S C 1.569 176.164 174.600 -0.008 0.000 1.138 181 S CA -0.376 57.800 58.200 -0.041 0.000 0.855 181 S CB 0.977 64.180 63.200 0.004 0.000 1.136 181 S HN 0.799 nan 8.310 nan 0.000 0.484 182 G N 0.606 109.424 108.800 0.029 0.000 2.597 182 G HA2 0.101 4.058 3.960 -0.004 0.000 0.222 182 G HA3 0.101 4.058 3.960 -0.004 0.000 0.222 182 G C 1.294 176.219 174.900 0.041 0.000 1.135 182 G CA 1.428 46.550 45.100 0.037 0.000 0.759 182 G HN 2.227 nan 8.290 nan 0.000 0.595 183 G N -0.482 108.364 108.800 0.076 0.000 2.317 183 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.227 183 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.227 183 G C 0.981 175.967 174.900 0.142 0.000 1.042 183 G CA 1.118 46.271 45.100 0.089 0.000 0.623 183 G HN 0.582 nan 8.290 nan 0.000 0.509 184 D N 0.221 120.685 120.400 0.107 0.000 2.323 184 D HA 0.162 4.799 4.640 -0.004 0.000 0.218 184 D C 1.952 178.319 176.300 0.112 0.000 0.973 184 D CA 1.177 55.233 54.000 0.093 0.000 0.890 184 D CB 0.011 40.844 40.800 0.056 0.000 1.011 184 D HN 0.465 nan 8.370 nan 0.000 0.499 185 E N -0.993 119.284 120.200 0.128 0.000 2.204 185 E HA -0.220 4.128 4.350 -0.004 0.000 0.195 185 E C 1.612 178.372 176.600 0.266 0.000 0.990 185 E CA 0.563 57.059 56.400 0.160 0.000 0.821 185 E CB -0.095 29.685 29.700 0.132 0.000 0.750 185 E HN 0.497 nan 8.360 nan 0.000 0.477 186 Y N 1.167 121.551 120.300 0.140 0.000 2.163 186 Y HA -0.138 4.404 4.550 -0.013 0.000 0.288 186 Y C 1.675 177.727 175.900 0.253 0.000 1.136 186 Y CA 1.715 59.934 58.100 0.199 0.000 1.147 186 Y CB 0.193 38.695 38.460 0.071 0.000 0.987 186 Y HN 0.003 nan 8.280 nan 0.000 0.509 187 E N 0.040 120.232 120.200 -0.014 0.000 2.511 187 E HA -0.083 4.264 4.350 -0.004 0.000 0.196 187 E C 1.780 178.320 176.600 -0.100 0.000 1.066 187 E CA 0.122 56.435 56.400 -0.144 0.000 0.871 187 E CB 0.042 29.726 29.700 -0.028 0.000 0.863 187 E HN 0.545 nan 8.360 nan 0.000 0.520 188 R N 0.013 120.472 120.500 -0.068 0.000 2.275 188 R HA 0.063 4.401 4.340 -0.004 0.000 0.199 188 R C 0.660 176.694 176.300 -0.445 0.000 0.989 188 R CA 0.601 56.570 56.100 -0.218 0.000 1.016 188 R CB 0.203 30.366 30.300 -0.228 0.000 0.918 188 R HN 0.190 nan 8.270 nan 0.000 0.473 189 H N -1.193 117.818 119.070 -0.098 0.000 2.894 189 H HA 0.163 4.716 4.556 -0.006 0.000 0.368 189 H C 0.324 175.543 175.328 -0.182 0.000 1.181 189 H CA -0.702 55.239 56.048 -0.179 0.000 1.146 189 H CB 1.647 31.230 29.762 -0.299 0.000 1.839 189 H HN -0.016 nan 8.280 nan 0.000 0.557 190 N N -0.204 118.439 118.700 -0.095 0.000 2.419 190 N HA -0.063 4.675 4.740 -0.004 0.000 0.216 190 N C 0.145 175.575 175.510 -0.133 0.000 1.118 190 N CA 0.020 53.047 53.050 -0.037 0.000 0.850 190 N CB 0.391 38.868 38.487 -0.016 0.000 1.292 190 N HN 0.243 nan 8.380 nan 0.000 0.467 191 S N 0.012 115.520 115.700 -0.321 0.000 2.489 191 S HA 0.427 4.894 4.470 -0.004 0.000 0.277 191 S C -1.598 172.608 174.600 -0.657 0.000 1.230 191 S CA -0.421 57.572 58.200 -0.344 0.000 1.053 191 S CB -0.134 62.937 63.200 -0.214 0.000 0.955 191 S HN 0.248 nan 8.310 nan 0.000 0.488 192 Y N 2.347 122.392 120.300 -0.424 0.000 2.346 192 Y HA 0.408 4.949 4.550 -0.014 0.000 0.332 192 Y C 0.354 176.140 175.900 -0.190 0.000 0.985 192 Y CA -0.721 57.170 58.100 -0.350 0.000 1.112 192 Y CB 2.360 40.432 38.460 -0.647 0.000 1.170 192 Y HN 0.487 nan 8.280 nan 0.000 0.447 193 T N 2.211 116.822 114.554 0.095 0.000 2.876 193 T HA 0.386 4.734 4.350 -0.004 0.000 0.289 193 T C -1.437 173.199 174.700 -0.106 0.000 1.014 193 T CA -0.586 61.516 62.100 0.003 0.000 0.986 193 T CB 1.473 70.313 68.868 -0.047 0.000 1.021 193 T HN 0.709 nan 8.240 nan 0.000 0.458 194 c N 3.623 122.048 118.600 -0.292 0.000 2.316 194 c HA 0.504 5.072 4.570 -0.004 0.000 0.324 194 c C -0.331 173.514 174.090 -0.408 0.000 1.226 194 c CA -0.508 55.427 56.329 -0.657 0.000 1.450 194 c CB -0.686 41.373 42.510 -0.753 0.000 2.123 194 c HN 0.904 nan 8.230 nan 0.000 0.454 195 E N 3.854 123.826 120.200 -0.381 0.000 2.113 195 E HA 0.530 4.877 4.350 -0.004 0.000 0.273 195 E C -0.434 176.034 176.600 -0.221 0.000 0.924 195 E CA -0.130 56.131 56.400 -0.231 0.000 0.764 195 E CB 1.711 31.318 29.700 -0.156 0.000 1.104 195 E HN 0.802 nan 8.360 nan 0.000 0.406 196 A N 3.304 126.015 122.820 -0.182 0.000 2.256 196 A HA 0.409 4.726 4.320 -0.004 0.000 0.317 196 A C -0.223 177.296 177.584 -0.110 0.000 1.318 196 A CA -0.544 51.390 52.037 -0.172 0.000 0.894 196 A CB 0.703 19.583 19.000 -0.200 0.000 1.165 196 A HN 0.445 nan 8.150 nan 0.000 0.525 197 T N 2.427 116.932 114.554 -0.082 0.000 2.771 197 T HA 0.578 4.926 4.350 -0.004 0.000 0.281 197 T C -0.656 174.056 174.700 0.020 0.000 0.982 197 T CA 0.045 62.127 62.100 -0.031 0.000 0.978 197 T CB 0.629 69.480 68.868 -0.029 0.000 0.930 197 T HN 0.794 nan 8.240 nan 0.000 0.447 198 H N 0.710 119.728 119.070 -0.088 0.000 2.980 198 H HA 0.396 4.950 4.556 -0.003 0.000 0.367 198 H C 0.971 176.280 175.328 -0.030 0.000 1.206 198 H CA -0.918 55.083 56.048 -0.079 0.000 1.126 198 H CB 1.649 31.335 29.762 -0.128 0.000 1.838 198 H HN 0.478 nan 8.280 nan 0.000 0.552 199 K N 0.442 120.434 120.400 -0.680 0.000 2.107 199 K HA -0.234 4.084 4.320 -0.004 0.000 0.211 199 K C 1.288 177.770 176.600 -0.198 0.000 1.049 199 K CA 2.697 58.733 56.287 -0.417 0.000 0.927 199 K CB -0.395 31.818 32.500 -0.477 0.000 0.714 199 K HN 0.819 nan 8.250 nan 0.000 0.452 200 T N -1.718 112.766 114.554 -0.117 0.000 2.699 200 T HA -0.134 4.214 4.350 -0.004 0.000 0.268 200 T C 1.307 176.026 174.700 0.033 0.000 1.036 200 T CA 1.415 63.548 62.100 0.055 0.000 1.147 200 T CB -0.191 68.797 68.868 0.200 0.000 0.862 200 T HN 0.171 nan 8.240 nan 0.000 0.446 201 S N -0.216 115.500 115.700 0.028 0.000 2.546 201 S HA 0.495 4.963 4.470 -0.004 0.000 0.274 201 S C 1.030 175.629 174.600 -0.002 0.000 1.121 201 S CA -0.136 58.072 58.200 0.013 0.000 0.887 201 S CB 1.871 65.084 63.200 0.022 0.000 1.094 201 S HN 0.488 nan 8.310 nan 0.000 0.474 202 T N 0.463 115.013 114.554 -0.007 0.000 2.985 202 T HA 0.124 4.472 4.350 -0.004 0.000 0.266 202 T C 0.739 175.432 174.700 -0.012 0.000 1.076 202 T CA 0.445 62.538 62.100 -0.013 0.000 1.135 202 T CB -0.239 68.622 68.868 -0.012 0.000 0.890 202 T HN 0.356 nan 8.240 nan 0.000 0.480 203 S N 4.304 119.999 115.700 -0.009 0.000 2.455 203 S HA 0.340 4.807 4.470 -0.004 0.000 0.278 203 S C -2.217 172.373 174.600 -0.017 0.000 1.216 203 S CA -1.113 57.079 58.200 -0.013 0.000 1.055 203 S CB 0.553 63.747 63.200 -0.009 0.000 0.939 203 S HN 0.435 nan 8.310 nan 0.000 0.494 204 P HA 0.148 nan 4.420 nan 0.000 0.271 204 P C -0.591 176.680 177.300 -0.048 0.000 1.216 204 P CA -0.427 62.648 63.100 -0.042 0.000 0.776 204 P CB 0.383 32.052 31.700 -0.052 0.000 0.881 205 I N 3.928 124.463 120.570 -0.058 0.000 2.347 205 I HA 0.040 4.208 4.170 -0.004 0.000 0.294 205 I C 0.835 176.902 176.117 -0.084 0.000 1.090 205 I CA -0.541 60.722 61.300 -0.061 0.000 1.314 205 I CB 0.192 38.156 38.000 -0.060 0.000 1.423 205 I HN 0.126 nan 8.210 nan 0.000 0.503 206 V N 5.321 125.193 119.914 -0.070 0.000 2.407 206 V HA 0.572 4.690 4.120 -0.004 0.000 0.278 206 V C -0.020 176.033 176.094 -0.069 0.000 1.037 206 V CA -0.633 61.618 62.300 -0.081 0.000 0.900 206 V CB 1.526 33.310 31.823 -0.064 0.000 0.983 206 V HN 0.520 nan 8.190 nan 0.000 0.459 207 K N 3.860 124.208 120.400 -0.086 0.000 2.345 207 K HA 0.713 5.030 4.320 -0.004 0.000 0.255 207 K C -0.405 176.183 176.600 -0.020 0.000 0.934 207 K CA -0.152 56.104 56.287 -0.052 0.000 0.801 207 K CB 2.280 34.741 32.500 -0.065 0.000 1.137 207 K HN 1.100 nan 8.250 nan 0.000 0.424 208 S N 1.431 117.153 115.700 0.036 0.000 2.697 208 S HA 0.857 5.324 4.470 -0.004 0.000 0.289 208 S C -0.793 173.935 174.600 0.214 0.000 1.149 208 S CA -0.859 57.389 58.200 0.080 0.000 0.850 208 S CB 1.442 64.646 63.200 0.006 0.000 1.151 208 S HN 0.503 nan 8.310 nan 0.000 0.491 209 F N -1.079 118.936 119.950 0.107 0.000 2.668 209 F HA 0.780 5.285 4.527 -0.037 0.000 0.309 209 F C -1.822 174.079 175.800 0.168 0.000 1.117 209 F CA -1.052 57.013 58.000 0.110 0.000 0.951 209 F CB 0.952 40.010 39.000 0.096 0.000 1.323 209 F HN 0.464 nan 8.300 nan 0.000 0.451 210 N N 2.114 120.969 118.700 0.259 0.000 2.424 210 N HA 0.353 5.091 4.740 -0.004 0.000 0.271 210 N C 0.596 176.311 175.510 0.342 0.000 0.985 210 N CA -0.767 52.382 53.050 0.164 0.000 0.921 210 N CB 2.087 40.633 38.487 0.100 0.000 1.149 210 N HN 0.821 nan 8.380 nan 0.000 0.492 211 R N 2.263 122.964 120.500 0.334 0.000 2.073 211 R HA -0.005 4.332 4.340 -0.004 0.000 0.234 211 R C 0.410 176.818 176.300 0.181 0.000 1.134 211 R CA 1.239 57.548 56.100 0.349 0.000 0.952 211 R CB -0.025 30.407 30.300 0.220 0.000 0.850 211 R HN 0.551 nan 8.270 nan 0.000 0.433 212 A N 0.382 123.265 122.820 0.105 0.000 3.019 212 A HA 0.537 4.854 4.320 -0.004 0.000 0.262 212 A C -0.366 177.257 177.584 0.065 0.000 1.509 212 A CA 0.424 52.499 52.037 0.062 0.000 1.159 212 A CB -0.344 18.670 19.000 0.023 0.000 1.042 212 A HN 0.510 nan 8.150 nan 0.000 0.641 213 A N 0.000 122.877 122.820 0.094 0.000 2.254 213 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 213 A CA 0.000 52.086 52.037 0.082 0.000 0.836 213 A CB 0.000 19.044 19.000 0.073 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486