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 2fjr_1_B DATA FIRST_RESID 4 DATA SEQUENCE DSLGWSNVDV LDRICEAYGF SQKIQLANHF DIASSSLSNR YTRGAISYDF DATA SEQUENCE AAHCALETGA NLQWLLTGEG EAFVNNRESS DAKRIEGFTL SEEILKSDKQ DATA SEQUENCE LSVDAQFFTK PLTDGMAIRS EGKIYFVDKQ ASLSDGLWLV DIKGAISIRE DATA SEQUENCE LTKLPGRKLH VAGGKVPFEC GIDDIKTLGR VVGVYSEVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.203 176.300 -0.161 0.000 2.045 4 D CA 0.000 53.894 54.000 -0.176 0.000 0.868 4 D CB 0.000 40.715 40.800 -0.142 0.000 0.688 5 S N 1.171 116.731 115.700 -0.233 0.000 3.685 5 S HA 0.038 4.508 4.470 0.000 0.000 0.106 5 S C -0.086 174.359 174.600 -0.258 0.000 0.859 5 S CA -0.322 57.760 58.200 -0.196 0.000 0.823 5 S CB -0.721 62.406 63.200 -0.121 0.000 1.208 5 S HN 0.183 nan 8.310 nan 0.000 0.695 6 L N 1.610 122.554 121.223 -0.465 0.000 2.627 6 L HA 0.493 4.833 4.340 0.000 0.000 0.232 6 L C 1.591 178.240 176.870 -0.368 0.000 1.150 6 L CA 0.889 55.428 54.840 -0.502 0.000 0.917 6 L CB -0.456 41.096 42.059 -0.845 0.000 1.104 6 L HN 0.659 nan 8.230 nan 0.000 0.445 7 G N -1.768 106.892 108.800 -0.233 0.000 2.289 7 G HA2 -0.237 3.723 3.960 0.000 0.000 0.280 7 G HA3 -0.237 3.723 3.960 0.000 0.000 0.280 7 G C -0.351 174.640 174.900 0.150 0.000 1.089 7 G CA -0.468 44.609 45.100 -0.037 0.000 0.939 7 G HN 0.157 nan 8.290 nan 0.000 0.499 8 W N -0.116 121.157 121.300 -0.045 0.000 2.448 8 W HA 0.738 5.398 4.660 0.000 0.000 0.339 8 W C 0.714 177.182 176.519 -0.086 0.000 1.124 8 W CA -1.397 55.904 57.345 -0.073 0.000 1.262 8 W CB 1.507 30.908 29.460 -0.097 0.000 1.251 8 W HN 0.358 nan 8.180 nan 0.000 0.597 9 S N 2.811 118.576 115.700 0.109 0.000 2.452 9 S HA 0.041 4.511 4.470 0.000 0.000 0.284 9 S C 1.330 175.906 174.600 -0.040 0.000 1.171 9 S CA -0.534 57.677 58.200 0.018 0.000 1.064 9 S CB 0.073 63.267 63.200 -0.011 0.000 0.967 9 S HN 0.474 nan 8.310 nan 0.000 0.484 10 N N 5.519 124.189 118.700 -0.050 0.000 2.058 10 N HA -0.146 4.594 4.740 0.000 0.000 0.191 10 N C 1.540 176.963 175.510 -0.145 0.000 1.037 10 N CA 1.808 54.786 53.050 -0.120 0.000 0.848 10 N CB -1.035 37.378 38.487 -0.123 0.000 1.021 10 N HN 0.456 nan 8.380 nan 0.000 0.422 11 V N 1.805 121.678 119.914 -0.068 0.000 2.392 11 V HA -0.219 3.901 4.120 0.000 0.000 0.249 11 V C 1.863 177.958 176.094 0.001 0.000 1.059 11 V CA 2.190 64.497 62.300 0.012 0.000 1.051 11 V CB -0.880 31.036 31.823 0.154 0.000 0.658 11 V HN 0.188 nan 8.190 nan 0.000 0.455 12 D N 0.023 120.397 120.400 -0.043 0.000 2.097 12 D HA -0.135 4.505 4.640 0.000 0.000 0.195 12 D C 2.147 178.355 176.300 -0.152 0.000 0.989 12 D CA 1.275 55.225 54.000 -0.085 0.000 0.827 12 D CB -0.371 40.359 40.800 -0.116 0.000 0.966 12 D HN 0.266 nan 8.370 nan 0.000 0.456 13 V N 0.514 120.313 119.914 -0.193 0.000 2.343 13 V HA -0.188 3.933 4.120 0.000 0.000 0.247 13 V C 2.453 178.458 176.094 -0.148 0.000 1.051 13 V CA 1.105 63.263 62.300 -0.238 0.000 1.036 13 V CB -0.382 31.283 31.823 -0.264 0.000 0.654 13 V HN 0.234 nan 8.190 nan 0.000 0.451 14 L N -0.259 120.884 121.223 -0.134 0.000 2.131 14 L HA -0.172 4.168 4.340 0.000 0.000 0.210 14 L C 2.218 179.139 176.870 0.084 0.000 1.092 14 L CA 1.412 56.206 54.840 -0.076 0.000 0.759 14 L CB -0.513 41.312 42.059 -0.391 0.000 0.903 14 L HN 0.390 nan 8.230 nan 0.000 0.435 15 D N -0.664 119.783 120.400 0.079 0.000 2.149 15 D HA -0.120 4.520 4.640 0.000 0.000 0.206 15 D C 2.145 178.490 176.300 0.075 0.000 0.967 15 D CA 0.696 54.775 54.000 0.131 0.000 0.848 15 D CB -0.135 40.735 40.800 0.117 0.000 0.998 15 D HN 0.101 nan 8.370 nan 0.000 0.474 16 R N 0.548 121.009 120.500 -0.065 0.000 2.249 16 R HA -0.020 4.320 4.340 0.000 0.000 0.230 16 R C 2.087 178.334 176.300 -0.088 0.000 1.121 16 R CA 0.580 56.548 56.100 -0.221 0.000 0.997 16 R CB -0.158 29.767 30.300 -0.625 0.000 0.867 16 R HN 0.181 nan 8.270 nan 0.000 0.465 17 I N -0.870 119.718 120.570 0.031 0.000 2.406 17 I HA -0.260 3.910 4.170 0.000 0.000 0.249 17 I C 2.029 178.331 176.117 0.307 0.000 1.122 17 I CA 0.469 61.888 61.300 0.198 0.000 1.431 17 I CB -0.031 38.108 38.000 0.233 0.000 1.087 17 I HN 0.308 nan 8.210 nan 0.000 0.424 18 C N 0.472 119.913 119.300 0.235 0.000 2.446 18 C HA -0.165 4.295 4.460 0.000 0.000 0.277 18 C C 2.750 177.814 174.990 0.124 0.000 1.275 18 C CA 1.010 60.141 59.018 0.190 0.000 1.727 18 C CB -0.875 27.038 27.740 0.289 0.000 2.010 18 C HN 0.524 nan 8.230 nan 0.000 0.486 19 E N 1.088 121.424 120.200 0.226 0.000 2.085 19 E HA -0.210 4.140 4.350 0.000 0.000 0.194 19 E C 2.163 178.937 176.600 0.290 0.000 0.994 19 E CA 1.425 57.985 56.400 0.266 0.000 0.801 19 E CB -0.180 29.753 29.700 0.388 0.000 0.743 19 E HN 0.576 nan 8.360 nan 0.000 0.453 20 A N 0.526 123.581 122.820 0.393 0.000 1.842 20 A HA -0.231 4.089 4.320 0.000 0.000 0.217 20 A C 2.020 179.791 177.584 0.312 0.000 1.206 20 A CA 1.871 54.139 52.037 0.385 0.000 0.630 20 A CB -1.360 17.799 19.000 0.265 0.000 0.839 20 A HN 0.474 nan 8.150 nan 0.000 0.447 21 Y N -0.947 119.292 120.300 -0.102 0.000 2.128 21 Y HA 0.087 4.637 4.550 0.000 0.000 0.284 21 Y C 1.980 177.610 175.900 -0.450 0.000 1.154 21 Y CA 1.513 59.344 58.100 -0.448 0.000 1.149 21 Y CB -0.317 37.321 38.460 -1.369 0.000 0.976 21 Y HN 0.645 nan 8.280 nan 0.000 0.505 22 G N -1.665 106.980 108.800 -0.259 0.000 2.237 22 G HA2 -0.167 3.793 3.960 0.000 0.000 0.153 22 G HA3 -0.167 3.793 3.960 0.000 0.000 0.153 22 G C -0.486 174.501 174.900 0.145 0.000 1.039 22 G CA -0.625 44.456 45.100 -0.033 0.000 0.719 22 G HN 0.064 nan 8.290 nan 0.000 0.491 23 F N 0.087 120.143 119.950 0.177 0.000 2.457 23 F HA 0.838 5.365 4.527 0.000 0.000 0.330 23 F C 1.315 177.176 175.800 0.102 0.000 1.069 23 F CA -1.015 57.055 58.000 0.116 0.000 1.009 23 F CB 1.704 40.761 39.000 0.095 0.000 1.276 23 F HN -0.037 nan 8.300 nan 0.000 0.492 24 S N -1.606 114.270 115.700 0.292 0.000 2.663 24 S HA 0.160 4.630 4.470 0.000 0.000 0.247 24 S C 0.013 174.688 174.600 0.125 0.000 1.074 24 S CA -0.169 58.134 58.200 0.171 0.000 0.955 24 S CB 0.480 63.751 63.200 0.118 0.000 0.901 24 S HN 0.563 nan 8.310 nan 0.000 0.505 25 Q N 0.798 120.658 119.800 0.101 0.000 2.306 25 Q HA 0.409 4.749 4.340 0.000 0.000 0.265 25 Q C -0.303 175.722 176.000 0.042 0.000 1.022 25 Q CA -0.394 55.433 55.803 0.040 0.000 0.853 25 Q CB 1.465 30.197 28.738 -0.009 0.000 1.327 25 Q HN 0.063 nan 8.270 nan 0.000 0.449 26 K N 0.808 121.224 120.400 0.027 0.000 2.487 26 K HA -0.015 4.305 4.320 0.000 0.000 0.192 26 K C 1.205 177.824 176.600 0.032 0.000 1.027 26 K CA 0.302 56.621 56.287 0.054 0.000 1.054 26 K CB 0.186 32.661 32.500 -0.041 0.000 0.824 26 K HN 0.427 nan 8.250 nan 0.000 0.510 27 I N 1.231 121.787 120.570 -0.024 0.000 3.419 27 I HA -0.096 4.074 4.170 0.000 0.000 0.286 27 I C 0.957 177.006 176.117 -0.113 0.000 1.268 27 I CA 0.962 62.238 61.300 -0.041 0.000 1.414 27 I CB 0.083 38.054 38.000 -0.048 0.000 1.074 27 I HN 0.053 nan 8.210 nan 0.000 0.457 28 Q N -0.341 119.337 119.800 -0.203 0.000 2.344 28 Q HA 0.087 4.427 4.340 0.000 0.000 0.212 28 Q C 0.779 176.508 176.000 -0.451 0.000 0.943 28 Q CA 0.405 55.899 55.803 -0.514 0.000 0.955 28 Q CB 0.270 28.478 28.738 -0.883 0.000 1.000 28 Q HN 0.438 nan 8.270 nan 0.000 0.488 29 L N -2.320 118.832 121.223 -0.117 0.000 2.598 29 L HA 0.210 4.550 4.340 0.000 0.000 0.205 29 L C 1.936 178.864 176.870 0.096 0.000 1.054 29 L CA 0.715 55.575 54.840 0.033 0.000 0.934 29 L CB -0.675 41.510 42.059 0.210 0.000 1.704 29 L HN 0.058 nan 8.230 nan 0.000 0.491 30 A N 0.934 123.827 122.820 0.122 0.000 1.869 30 A HA -0.253 4.067 4.320 0.000 0.000 0.218 30 A C 1.944 179.585 177.584 0.095 0.000 1.203 30 A CA 2.496 54.619 52.037 0.143 0.000 0.638 30 A CB -0.845 18.222 19.000 0.112 0.000 0.831 30 A HN 0.558 nan 8.150 nan 0.000 0.450 31 N N -1.234 117.486 118.700 0.034 0.000 2.188 31 N HA -0.165 4.575 4.740 0.000 0.000 0.184 31 N C 1.674 177.188 175.510 0.006 0.000 1.018 31 N CA 1.435 54.495 53.050 0.017 0.000 0.858 31 N CB -0.713 37.767 38.487 -0.012 0.000 0.989 31 N HN 0.685 nan 8.380 nan 0.000 0.426 32 H N 0.824 119.762 119.070 -0.220 0.000 2.289 32 H HA -0.082 4.474 4.556 0.000 0.000 0.294 32 H C 0.993 176.015 175.328 -0.511 0.000 1.095 32 H CA 1.479 57.265 56.048 -0.436 0.000 1.256 32 H CB -0.559 28.785 29.762 -0.698 0.000 1.359 32 H HN 0.190 nan 8.280 nan 0.000 0.487 33 F N 0.797 120.649 119.950 -0.164 0.000 2.732 33 F HA 0.124 4.651 4.527 0.000 0.000 0.303 33 F C 0.331 176.098 175.800 -0.055 0.000 1.110 33 F CA 0.247 58.110 58.000 -0.228 0.000 1.355 33 F CB 0.279 39.031 39.000 -0.413 0.000 1.081 33 F HN 0.026 nan 8.300 nan 0.000 0.565 34 D N 2.015 122.472 120.400 0.095 0.000 2.705 34 D HA -0.200 4.440 4.640 0.000 0.000 0.240 34 D C -0.315 176.053 176.300 0.113 0.000 1.137 34 D CA 0.829 54.880 54.000 0.086 0.000 0.677 34 D CB -1.407 39.432 40.800 0.065 0.000 1.049 34 D HN 0.440 nan 8.370 nan 0.000 0.427 35 I N -3.800 116.853 120.570 0.138 0.000 2.646 35 I HA 0.734 4.904 4.170 0.000 0.000 0.299 35 I C 0.304 176.487 176.117 0.111 0.000 1.036 35 I CA -1.321 60.063 61.300 0.140 0.000 1.074 35 I CB 2.095 40.219 38.000 0.206 0.000 1.258 35 I HN -0.032 nan 8.210 nan 0.000 0.430 36 A N 3.826 126.699 122.820 0.088 0.000 2.477 36 A HA 0.255 4.575 4.320 0.000 0.000 0.246 36 A C 1.288 178.921 177.584 0.082 0.000 1.078 36 A CA 0.032 52.111 52.037 0.070 0.000 0.770 36 A CB 0.235 19.267 19.000 0.054 0.000 1.011 36 A HN 0.914 nan 8.150 nan 0.000 0.494 37 S N 1.593 117.335 115.700 0.070 0.000 2.413 37 S HA -0.250 4.221 4.470 0.000 0.000 0.237 37 S C 2.315 176.961 174.600 0.078 0.000 1.044 37 S CA 2.053 60.298 58.200 0.074 0.000 1.024 37 S CB -0.445 62.783 63.200 0.046 0.000 0.829 37 S HN 1.140 nan 8.310 nan 0.000 0.475 38 S N 1.389 117.126 115.700 0.062 0.000 2.368 38 S HA -0.056 4.414 4.470 0.000 0.000 0.224 38 S C 1.963 176.604 174.600 0.069 0.000 1.029 38 S CA 1.265 59.499 58.200 0.056 0.000 0.988 38 S CB -0.636 62.588 63.200 0.041 0.000 0.838 38 S HN 0.372 nan 8.310 nan 0.000 0.462 39 S N 1.633 117.378 115.700 0.075 0.000 2.382 39 S HA 0.104 4.574 4.470 0.000 0.000 0.228 39 S C 1.731 176.391 174.600 0.100 0.000 1.027 39 S CA 1.090 59.335 58.200 0.075 0.000 0.991 39 S CB -0.577 62.671 63.200 0.080 0.000 0.823 39 S HN 0.458 nan 8.310 nan 0.000 0.469 40 L N 1.595 122.908 121.223 0.149 0.000 2.093 40 L HA -0.114 4.226 4.340 0.000 0.000 0.208 40 L C 2.529 179.564 176.870 0.275 0.000 1.085 40 L CA 1.578 56.553 54.840 0.225 0.000 0.755 40 L CB -0.602 41.622 42.059 0.274 0.000 0.904 40 L HN 0.463 nan 8.230 nan 0.000 0.435 41 S N -0.889 114.932 115.700 0.201 0.000 2.382 41 S HA -0.217 4.253 4.470 0.000 0.000 0.228 41 S C 1.585 176.291 174.600 0.177 0.000 1.027 41 S CA 1.529 59.845 58.200 0.194 0.000 0.991 41 S CB -0.678 62.575 63.200 0.088 0.000 0.823 41 S HN 0.427 nan 8.310 nan 0.000 0.469 42 N N 1.649 120.414 118.700 0.108 0.000 2.104 42 N HA -0.007 4.733 4.740 0.000 0.000 0.190 42 N C 1.949 177.478 175.510 0.032 0.000 1.024 42 N CA 1.361 54.446 53.050 0.058 0.000 0.853 42 N CB -0.260 38.245 38.487 0.030 0.000 1.008 42 N HN 0.456 nan 8.380 nan 0.000 0.424 43 R N -1.187 119.320 120.500 0.012 0.000 2.120 43 R HA -0.080 4.260 4.340 0.000 0.000 0.234 43 R C 1.452 177.668 176.300 -0.140 0.000 1.123 43 R CA 1.069 57.100 56.100 -0.116 0.000 0.975 43 R CB -0.213 29.960 30.300 -0.212 0.000 0.866 43 R HN 0.403 nan 8.270 nan 0.000 0.446 44 Y N -0.284 120.013 120.300 -0.005 0.000 2.337 44 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 44 Y C 2.426 178.323 175.900 -0.004 0.000 1.123 44 Y CA 1.227 59.329 58.100 0.003 0.000 1.201 44 Y CB 0.049 38.523 38.460 0.022 0.000 1.011 44 Y HN 0.005 nan 8.280 nan 0.000 0.545 45 T N 0.546 115.181 114.554 0.134 0.000 2.623 45 T HA -0.097 4.253 4.350 0.000 0.000 0.254 45 T C 0.966 175.684 174.700 0.030 0.000 1.075 45 T CA 0.481 62.625 62.100 0.074 0.000 1.177 45 T CB -0.332 68.570 68.868 0.057 0.000 0.869 45 T HN 0.091 nan 8.240 nan 0.000 0.403 46 R N 2.277 122.781 120.500 0.006 0.000 2.698 46 R HA 0.126 4.466 4.340 0.000 0.000 0.266 46 R C 1.268 177.552 176.300 -0.027 0.000 1.026 46 R CA 0.595 56.687 56.100 -0.013 0.000 1.102 46 R CB -0.133 30.152 30.300 -0.024 0.000 0.978 46 R HN 0.374 nan 8.270 nan 0.000 0.436 47 G N 1.632 110.420 108.800 -0.021 0.000 2.598 47 G HA2 -0.037 3.923 3.960 0.000 0.000 0.215 47 G HA3 -0.037 3.923 3.960 0.000 0.000 0.215 47 G C 0.444 175.323 174.900 -0.036 0.000 1.131 47 G CA 0.359 45.445 45.100 -0.023 0.000 0.785 47 G HN 0.931 nan 8.290 nan 0.000 0.539 48 A N 1.516 124.311 122.820 -0.042 0.000 2.515 48 A HA 0.414 4.734 4.320 0.000 0.000 0.263 48 A C 0.513 178.043 177.584 -0.090 0.000 1.096 48 A CA -0.335 51.677 52.037 -0.040 0.000 0.769 48 A CB -0.012 18.966 19.000 -0.036 0.000 1.040 48 A HN 0.147 nan 8.150 nan 0.000 0.505 49 I N 2.297 122.807 120.570 -0.100 0.000 2.710 49 I HA -0.033 4.137 4.170 0.000 0.000 0.286 49 I C 0.986 176.926 176.117 -0.295 0.000 1.181 49 I CA 0.599 61.742 61.300 -0.262 0.000 1.430 49 I CB 0.538 38.244 38.000 -0.490 0.000 1.367 49 I HN 0.549 nan 8.210 nan 0.000 0.577 50 S N 6.681 122.166 115.700 -0.358 0.000 3.919 50 S HA 0.115 4.585 4.470 0.000 0.000 0.245 50 S C 1.099 175.532 174.600 -0.277 0.000 1.344 50 S CA -0.341 57.611 58.200 -0.412 0.000 0.896 50 S CB -0.545 62.266 63.200 -0.648 0.000 1.557 50 S HN 0.396 nan 8.310 nan 0.000 0.468 51 Y N 1.757 121.984 120.300 -0.123 0.000 2.333 51 Y HA -0.205 4.346 4.550 0.000 0.000 0.290 51 Y C 2.272 178.159 175.900 -0.021 0.000 1.144 51 Y CA 1.252 59.328 58.100 -0.040 0.000 1.228 51 Y CB -0.054 38.394 38.460 -0.019 0.000 0.985 51 Y HN 0.550 nan 8.280 nan 0.000 0.542 52 D N -0.654 119.798 120.400 0.086 0.000 2.144 52 D HA -0.210 4.430 4.640 0.000 0.000 0.199 52 D C 1.628 178.108 176.300 0.300 0.000 0.984 52 D CA 1.328 55.418 54.000 0.151 0.000 0.834 52 D CB -0.990 39.861 40.800 0.084 0.000 0.955 52 D HN 0.195 nan 8.370 nan 0.000 0.465 53 F N 1.380 121.243 119.950 -0.146 0.000 2.234 53 F HA 0.302 4.830 4.527 0.000 0.000 0.296 53 F C 2.753 178.588 175.800 0.057 0.000 1.089 53 F CA 0.053 57.922 58.000 -0.219 0.000 1.343 53 F CB -1.188 37.585 39.000 -0.379 0.000 1.040 53 F HN 0.084 nan 8.300 nan 0.000 0.498 54 A N 0.132 123.075 122.820 0.205 0.000 1.933 54 A HA -0.028 4.292 4.320 0.000 0.000 0.218 54 A C 2.483 180.149 177.584 0.138 0.000 1.175 54 A CA 1.859 53.975 52.037 0.131 0.000 0.628 54 A CB -1.110 17.902 19.000 0.019 0.000 0.814 54 A HN 0.266 nan 8.150 nan 0.000 0.444 55 A N -1.287 121.612 122.820 0.133 0.000 1.855 55 A HA -0.153 4.167 4.320 0.000 0.000 0.215 55 A C 2.071 179.671 177.584 0.027 0.000 1.191 55 A CA 1.451 53.515 52.037 0.045 0.000 0.613 55 A CB -0.928 18.056 19.000 -0.027 0.000 0.829 55 A HN 0.628 nan 8.150 nan 0.000 0.442 56 H N -1.104 118.077 119.070 0.186 0.000 2.456 56 H HA -0.143 4.413 4.556 0.000 0.000 0.296 56 H C 2.418 177.882 175.328 0.226 0.000 1.079 56 H CA 1.411 57.594 56.048 0.224 0.000 1.322 56 H CB -0.468 29.497 29.762 0.337 0.000 1.388 56 H HN 0.643 nan 8.280 nan 0.000 0.538 57 C N 0.938 120.456 119.300 0.363 0.000 2.466 57 C HA 0.089 4.550 4.460 0.000 0.000 0.278 57 C C 3.094 178.066 174.990 -0.030 0.000 1.288 57 C CA 0.975 60.093 59.018 0.166 0.000 1.722 57 C CB -1.197 26.750 27.740 0.345 0.000 2.017 57 C HN 0.550 nan 8.230 nan 0.000 0.488 58 A N 0.618 123.457 122.820 0.032 0.000 1.902 58 A HA -0.018 4.302 4.320 0.000 0.000 0.217 58 A C 2.258 179.835 177.584 -0.012 0.000 1.181 58 A CA 1.880 53.909 52.037 -0.013 0.000 0.623 58 A CB -0.646 18.357 19.000 0.004 0.000 0.818 58 A HN 0.695 nan 8.150 nan 0.000 0.443 59 L N -1.314 119.920 121.223 0.018 0.000 2.044 59 L HA -0.127 4.213 4.340 0.000 0.000 0.205 59 L C 2.611 179.501 176.870 0.034 0.000 1.075 59 L CA 1.551 56.406 54.840 0.025 0.000 0.747 59 L CB -0.665 41.414 42.059 0.032 0.000 0.903 59 L HN 0.428 nan 8.230 nan 0.000 0.435 60 E N -0.404 119.829 120.200 0.055 0.000 2.106 60 E HA -0.180 4.170 4.350 0.000 0.000 0.192 60 E C 1.925 178.493 176.600 -0.053 0.000 0.984 60 E CA 1.823 58.244 56.400 0.035 0.000 0.806 60 E CB 0.112 29.885 29.700 0.122 0.000 0.750 60 E HN 0.529 nan 8.360 nan 0.000 0.458 61 T N -4.377 110.087 114.554 -0.150 0.000 3.001 61 T HA 0.285 4.635 4.350 0.000 0.000 0.251 61 T C 1.502 176.252 174.700 0.084 0.000 1.040 61 T CA 0.478 62.519 62.100 -0.099 0.000 0.985 61 T CB 0.939 69.661 68.868 -0.244 0.000 1.011 61 T HN 0.240 nan 8.240 nan 0.000 0.509 62 G N 1.621 110.436 108.800 0.024 0.000 2.179 62 G HA2 -0.110 3.850 3.960 0.000 0.000 0.260 62 G HA3 -0.110 3.850 3.960 0.000 0.000 0.260 62 G C 0.447 175.336 174.900 -0.018 0.000 0.977 62 G CA 0.039 45.168 45.100 0.049 0.000 0.641 62 G HN 1.271 nan 8.290 nan 0.000 0.533 63 A N -0.133 122.581 122.820 -0.178 0.000 2.507 63 A HA 0.504 4.824 4.320 0.000 0.000 0.235 63 A C 0.584 177.985 177.584 -0.304 0.000 1.070 63 A CA 0.782 52.413 52.037 -0.677 0.000 0.768 63 A CB 0.102 18.665 19.000 -0.728 0.000 1.011 63 A HN 1.084 nan 8.150 nan 0.000 0.502 64 N N 0.441 118.961 118.700 -0.300 0.000 2.483 64 N HA 0.131 4.871 4.740 0.000 0.000 0.264 64 N C 0.719 176.239 175.510 0.016 0.000 1.197 64 N CA -0.259 52.736 53.050 -0.092 0.000 0.927 64 N CB 0.478 38.921 38.487 -0.072 0.000 1.065 64 N HN 0.556 nan 8.380 nan 0.000 0.461 65 L N 3.368 124.595 121.223 0.006 0.000 2.072 65 L HA -0.034 4.306 4.340 0.000 0.000 0.205 65 L C 2.166 179.030 176.870 -0.009 0.000 1.079 65 L CA 1.644 56.490 54.840 0.009 0.000 0.752 65 L CB -0.941 41.131 42.059 0.022 0.000 0.906 65 L HN 0.793 nan 8.230 nan 0.000 0.436 66 Q N -1.099 118.707 119.800 0.010 0.000 2.077 66 Q HA -0.314 4.026 4.340 0.000 0.000 0.206 66 Q C 2.040 178.014 176.000 -0.044 0.000 0.989 66 Q CA 2.707 58.504 55.803 -0.011 0.000 0.853 66 Q CB -0.834 27.918 28.738 0.023 0.000 0.907 66 Q HN 0.613 nan 8.270 nan 0.000 0.418 67 W N 0.067 121.271 121.300 -0.160 0.000 2.379 67 W HA -0.073 4.587 4.660 0.000 0.000 0.307 67 W C 1.499 177.897 176.519 -0.202 0.000 1.200 67 W CA 1.417 58.656 57.345 -0.176 0.000 1.297 67 W CB -0.319 29.034 29.460 -0.179 0.000 1.140 67 W HN 0.215 nan 8.180 nan 0.000 0.507 68 L N 0.317 121.413 121.223 -0.212 0.000 2.127 68 L HA -0.249 4.091 4.340 0.000 0.000 0.211 68 L C 2.234 178.793 176.870 -0.518 0.000 1.089 68 L CA 1.252 55.838 54.840 -0.424 0.000 0.757 68 L CB -0.709 41.275 42.059 -0.125 0.000 0.899 68 L HN 0.126 nan 8.230 nan 0.000 0.434 69 L N -1.975 118.950 121.223 -0.498 0.000 2.354 69 L HA 0.028 4.368 4.340 0.000 0.000 0.212 69 L C 1.755 178.044 176.870 -0.970 0.000 1.091 69 L CA 0.910 55.309 54.840 -0.734 0.000 0.828 69 L CB -0.140 41.461 42.059 -0.763 0.000 0.973 69 L HN 0.443 nan 8.230 nan 0.000 0.461 70 T N -4.630 109.496 114.554 -0.713 0.000 2.931 70 T HA 0.499 4.849 4.350 0.000 0.000 0.125 70 T C 1.018 175.475 174.700 -0.405 0.000 0.794 70 T CA 0.381 62.137 62.100 -0.574 0.000 0.708 70 T CB -0.011 68.585 68.868 -0.453 0.000 2.018 70 T HN 0.226 nan 8.240 nan 0.000 0.312 71 G N 2.114 110.793 108.800 -0.203 0.000 2.578 71 G HA2 -0.210 3.750 3.960 0.000 0.000 0.284 71 G HA3 -0.210 3.750 3.960 0.000 0.000 0.284 71 G C 0.360 175.265 174.900 0.009 0.000 1.283 71 G CA 1.854 46.944 45.100 -0.017 0.000 0.944 71 G HN 1.640 nan 8.290 nan 0.000 0.558 72 E N -2.382 117.932 120.200 0.190 0.000 2.490 72 E HA 0.381 4.731 4.350 0.000 0.000 0.184 72 E C 1.046 177.823 176.600 0.295 0.000 0.927 72 E CA 0.843 57.340 56.400 0.162 0.000 1.387 72 E CB 0.247 30.000 29.700 0.087 0.000 1.570 72 E HN 2.354 nan 8.360 nan 0.000 0.762 73 G N 1.429 110.495 108.800 0.443 0.000 4.112 73 G HA2 -0.027 3.933 3.960 0.000 0.000 0.223 73 G HA3 -0.027 3.933 3.960 0.000 0.000 0.223 73 G C -0.474 174.315 174.900 -0.185 0.000 0.883 73 G CA -0.397 44.808 45.100 0.174 0.000 1.195 73 G HN 0.012 nan 8.290 nan 0.000 0.730 74 E N 0.764 120.870 120.200 -0.158 0.000 2.411 74 E HA 0.622 4.972 4.350 0.000 0.000 0.228 74 E C 1.511 177.813 176.600 -0.496 0.000 1.169 74 E CA 0.466 56.737 56.400 -0.215 0.000 1.421 74 E CB 0.652 30.366 29.700 0.023 0.000 1.333 74 E HN 0.500 nan 8.360 nan 0.000 0.434 75 A N 0.366 122.504 122.820 -1.137 0.000 2.478 75 A HA 0.445 4.765 4.320 0.000 0.000 0.210 75 A C 0.783 177.994 177.584 -0.621 0.000 1.728 75 A CA 0.725 52.045 52.037 -1.196 0.000 0.622 75 A CB -0.074 17.652 19.000 -2.123 0.000 1.231 75 A HN 0.359 nan 8.150 nan 0.000 0.497 76 F N -3.633 116.043 119.950 -0.456 0.000 2.557 76 F HA 0.640 5.167 4.527 0.000 0.000 0.218 76 F C -0.996 174.657 175.800 -0.245 0.000 1.378 76 F CA -1.014 56.823 58.000 -0.271 0.000 1.116 76 F CB 1.206 40.081 39.000 -0.207 0.000 2.027 76 F HN 0.064 nan 8.300 nan 0.000 0.187 77 V N 2.361 122.274 119.914 -0.002 0.000 2.568 77 V HA 0.193 4.313 4.120 0.000 0.000 0.276 77 V C -0.638 175.245 176.094 -0.351 0.000 1.002 77 V CA -0.612 61.603 62.300 -0.143 0.000 0.879 77 V CB 0.941 32.697 31.823 -0.112 0.000 1.040 77 V HN 0.786 nan 8.190 nan 0.000 0.457 78 N N 2.760 121.280 118.700 -0.300 0.000 2.348 78 N HA -0.031 4.710 4.740 0.000 0.000 0.183 78 N C 0.898 176.326 175.510 -0.136 0.000 1.094 78 N CA 0.079 52.944 53.050 -0.310 0.000 0.885 78 N CB 0.148 38.463 38.487 -0.286 0.000 1.065 78 N HN 0.520 nan 8.380 nan 0.000 0.472 79 N N 1.207 119.860 118.700 -0.078 0.000 2.184 79 N HA -0.171 4.569 4.740 0.000 0.000 0.190 79 N C 1.068 176.554 175.510 -0.040 0.000 1.011 79 N CA 1.330 54.359 53.050 -0.035 0.000 0.867 79 N CB 0.137 38.611 38.487 -0.020 0.000 0.993 79 N HN 0.492 nan 8.380 nan 0.000 0.433 80 R N -0.290 120.172 120.500 -0.062 0.000 4.304 80 R HA 0.038 4.378 4.340 0.000 0.000 0.239 80 R C -1.244 175.014 176.300 -0.070 0.000 0.933 80 R CA -0.530 55.540 56.100 -0.050 0.000 0.707 80 R CB 0.320 30.602 30.300 -0.030 0.000 1.862 80 R HN 0.035 nan 8.270 nan 0.000 0.370 81 E N 1.547 121.715 120.200 -0.053 0.000 1.932 81 E HA 0.135 4.485 4.350 0.000 0.000 0.275 81 E C 0.257 176.813 176.600 -0.072 0.000 1.159 81 E CA 0.199 56.561 56.400 -0.064 0.000 0.905 81 E CB 1.347 31.020 29.700 -0.045 0.000 1.059 81 E HN 0.640 nan 8.360 nan 0.000 0.400 82 S N 3.999 119.640 115.700 -0.098 0.000 2.404 82 S HA -0.306 4.164 4.470 0.000 0.000 0.230 82 S C 1.636 176.196 174.600 -0.066 0.000 1.046 82 S CA 1.718 59.864 58.200 -0.090 0.000 1.135 82 S CB -0.667 62.466 63.200 -0.113 0.000 1.056 82 S HN 0.648 nan 8.310 nan 0.000 0.426 83 S N -0.841 114.818 115.700 -0.069 0.000 2.952 83 S HA 0.428 4.898 4.470 0.000 0.000 0.251 83 S C 0.033 174.595 174.600 -0.063 0.000 1.021 83 S CA 0.128 58.295 58.200 -0.056 0.000 1.067 83 S CB 0.399 63.568 63.200 -0.051 0.000 1.002 83 S HN 0.510 nan 8.310 nan 0.000 0.574 84 D N -0.147 120.210 120.400 -0.072 0.000 1.952 84 D HA -0.214 4.426 4.640 0.000 0.000 0.175 84 D C 1.488 177.723 176.300 -0.107 0.000 1.029 84 D CA 0.944 54.896 54.000 -0.080 0.000 1.041 84 D CB -1.622 39.131 40.800 -0.078 0.000 1.195 84 D HN 0.511 nan 8.370 nan 0.000 0.573 85 A N 1.229 123.982 122.820 -0.110 0.000 1.997 85 A HA -0.272 4.048 4.320 0.000 0.000 0.237 85 A C 0.962 178.463 177.584 -0.138 0.000 1.807 85 A CA 3.320 55.281 52.037 -0.127 0.000 0.863 85 A CB -0.595 18.329 19.000 -0.126 0.000 0.821 85 A HN 0.530 nan 8.150 nan 0.000 0.500 86 K N -1.773 118.542 120.400 -0.141 0.000 6.692 86 K HA -0.140 4.180 4.320 0.000 0.000 0.775 86 K C -0.827 175.713 176.600 -0.100 0.000 2.128 86 K CA 0.712 56.929 56.287 -0.117 0.000 1.684 86 K CB -0.505 31.961 32.500 -0.055 0.000 1.997 86 K HN 0.716 nan 8.250 nan 0.000 0.306 87 R N 4.089 124.512 120.500 -0.130 0.000 2.404 87 R HA 0.614 4.954 4.340 0.000 0.000 0.291 87 R C 0.061 176.352 176.300 -0.014 0.000 1.025 87 R CA -0.563 55.486 56.100 -0.085 0.000 0.991 87 R CB 0.886 31.100 30.300 -0.143 0.000 1.053 87 R HN 0.353 nan 8.270 nan 0.000 0.479 88 I N 0.991 121.587 120.570 0.044 0.000 2.533 88 I HA 0.170 4.340 4.170 0.000 0.000 0.290 88 I C -0.098 176.078 176.117 0.097 0.000 1.056 88 I CA -0.867 60.492 61.300 0.098 0.000 1.057 88 I CB 2.278 40.385 38.000 0.178 0.000 1.240 88 I HN 0.601 nan 8.210 nan 0.000 0.423 89 E N 3.792 124.070 120.200 0.129 0.000 2.414 89 E HA 0.313 4.663 4.350 0.000 0.000 0.263 89 E C -0.116 176.509 176.600 0.042 0.000 1.000 89 E CA -0.087 56.355 56.400 0.069 0.000 0.914 89 E CB 0.909 30.686 29.700 0.128 0.000 0.948 89 E HN 0.779 nan 8.360 nan 0.000 0.444 90 G N 2.901 111.587 108.800 -0.190 0.000 2.441 90 G HA2 0.610 4.570 3.960 0.000 0.000 0.334 90 G HA3 0.610 4.570 3.960 0.000 0.000 0.334 90 G C -1.328 173.276 174.900 -0.494 0.000 1.161 90 G CA -0.529 44.490 45.100 -0.136 0.000 0.935 90 G HN 0.446 nan 8.290 nan 0.000 0.488 91 F N -1.187 118.749 119.950 -0.024 0.000 2.711 91 F HA 0.653 5.180 4.527 0.000 0.000 0.313 91 F C 0.236 176.031 175.800 -0.007 0.000 1.141 91 F CA -0.801 57.187 58.000 -0.019 0.000 0.941 91 F CB 2.299 41.281 39.000 -0.030 0.000 1.349 91 F HN 0.636 nan 8.300 nan 0.000 0.464 92 T N -0.015 114.665 114.554 0.210 0.000 2.876 92 T HA 0.748 5.098 4.350 0.000 0.000 0.289 92 T C -1.675 173.095 174.700 0.117 0.000 1.014 92 T CA -0.696 61.482 62.100 0.129 0.000 0.986 92 T CB 1.907 70.825 68.868 0.084 0.000 1.021 92 T HN 0.663 nan 8.240 nan 0.000 0.458 93 L N 1.826 123.098 121.223 0.082 0.000 2.343 93 L HA 0.823 5.164 4.340 0.000 0.000 0.278 93 L C -0.627 176.268 176.870 0.042 0.000 0.996 93 L CA -0.044 54.824 54.840 0.046 0.000 0.831 93 L CB 1.635 43.699 42.059 0.009 0.000 1.232 93 L HN 0.937 nan 8.230 nan 0.000 0.413 94 S N 3.417 119.137 115.700 0.035 0.000 2.546 94 S HA 0.497 4.968 4.470 0.000 0.000 0.272 94 S C -0.476 174.137 174.600 0.022 0.000 1.140 94 S CA -0.321 57.898 58.200 0.031 0.000 0.920 94 S CB 0.953 64.175 63.200 0.036 0.000 1.083 94 S HN 0.773 nan 8.310 nan 0.000 0.476 95 E N 2.508 122.719 120.200 0.018 0.000 2.360 95 E HA -0.209 4.141 4.350 0.000 0.000 0.238 95 E C -0.217 176.387 176.600 0.007 0.000 1.186 95 E CA 0.956 57.364 56.400 0.012 0.000 0.719 95 E CB -1.430 28.278 29.700 0.013 0.000 1.236 95 E HN 0.838 nan 8.360 nan 0.000 0.386 96 E N -2.384 117.818 120.200 0.003 0.000 3.286 96 E HA -0.252 4.098 4.350 0.000 0.000 0.292 96 E C -0.093 176.505 176.600 -0.003 0.000 0.928 96 E CA 1.153 57.550 56.400 -0.004 0.000 0.982 96 E CB -1.090 28.606 29.700 -0.006 0.000 1.500 96 E HN 0.495 nan 8.360 nan 0.000 0.441 97 I N 1.267 121.840 120.570 0.006 0.000 2.406 97 I HA 0.304 4.474 4.170 0.000 0.000 0.290 97 I C -0.229 175.901 176.117 0.022 0.000 0.999 97 I CA -1.063 60.244 61.300 0.012 0.000 1.124 97 I CB 1.350 39.361 38.000 0.019 0.000 1.289 97 I HN -0.068 nan 8.210 nan 0.000 0.441 98 L N 7.938 129.174 121.223 0.022 0.000 2.264 98 L HA 0.432 4.772 4.340 0.000 0.000 0.289 98 L C -0.601 176.339 176.870 0.117 0.000 1.044 98 L CA 0.154 55.024 54.840 0.048 0.000 0.807 98 L CB 0.372 42.414 42.059 -0.028 0.000 1.192 98 L HN 0.460 nan 8.230 nan 0.000 0.425 99 K N 2.992 123.490 120.400 0.164 0.000 2.259 99 K HA 0.420 4.740 4.320 0.000 0.000 0.252 99 K C -0.486 176.213 176.600 0.166 0.000 0.936 99 K CA -0.690 55.683 56.287 0.143 0.000 0.810 99 K CB 1.948 34.494 32.500 0.078 0.000 1.143 99 K HN 0.629 nan 8.250 nan 0.000 0.427 100 S N 1.438 117.166 115.700 0.046 0.000 2.573 100 S HA 0.024 4.494 4.470 0.000 0.000 0.277 100 S C -0.451 174.038 174.600 -0.186 0.000 1.346 100 S CA 0.217 58.276 58.200 -0.234 0.000 1.034 100 S CB 0.389 63.474 63.200 -0.193 0.000 0.879 100 S HN 0.667 nan 8.310 nan 0.000 0.528 101 D N 0.661 120.882 120.400 -0.297 0.000 2.838 101 D HA 0.233 4.873 4.640 0.000 0.000 0.334 101 D C -1.181 175.036 176.300 -0.139 0.000 1.315 101 D CA -0.598 53.319 54.000 -0.139 0.000 0.917 101 D CB 0.986 41.744 40.800 -0.071 0.000 1.435 101 D HN 0.555 nan 8.370 nan 0.000 0.517 102 K N 0.972 121.334 120.400 -0.064 0.000 2.469 102 K HA 0.018 4.338 4.320 0.000 0.000 0.274 102 K C 0.366 176.936 176.600 -0.050 0.000 0.983 102 K CA 0.195 56.459 56.287 -0.038 0.000 0.974 102 K CB 0.515 33.009 32.500 -0.010 0.000 0.913 102 K HN 0.262 nan 8.250 nan 0.000 0.493 103 Q N 1.457 121.240 119.800 -0.028 0.000 2.474 103 Q HA 0.116 4.456 4.340 0.000 0.000 0.256 103 Q C -1.131 174.867 176.000 -0.004 0.000 1.048 103 Q CA -0.044 55.750 55.803 -0.016 0.000 0.922 103 Q CB 0.512 29.247 28.738 -0.004 0.000 1.288 103 Q HN 0.318 nan 8.270 nan 0.000 0.484 104 L N 1.813 123.047 121.223 0.018 0.000 2.362 104 L HA 0.429 4.769 4.340 0.000 0.000 0.275 104 L C -1.063 175.823 176.870 0.026 0.000 0.998 104 L CA 0.105 54.964 54.840 0.032 0.000 0.820 104 L CB 2.079 44.180 42.059 0.072 0.000 1.270 104 L HN 0.571 nan 8.230 nan 0.000 0.415 105 S N 3.740 119.430 115.700 -0.017 0.000 2.475 105 S HA 0.756 5.226 4.470 0.000 0.000 0.281 105 S C -0.983 173.549 174.600 -0.115 0.000 1.198 105 S CA -0.379 57.784 58.200 -0.061 0.000 1.063 105 S CB 0.785 63.940 63.200 -0.077 0.000 0.972 105 S HN 0.607 nan 8.310 nan 0.000 0.486 106 V N 5.029 124.843 119.914 -0.165 0.000 2.932 106 V HA 0.380 4.500 4.120 0.000 0.000 0.307 106 V C -0.781 175.036 176.094 -0.461 0.000 1.147 106 V CA -0.965 61.087 62.300 -0.414 0.000 0.951 106 V CB 2.068 33.641 31.823 -0.416 0.000 1.031 106 V HN 1.010 nan 8.190 nan 0.000 0.426 107 D N 3.790 123.776 120.400 -0.690 0.000 2.443 107 D HA 0.181 4.821 4.640 0.000 0.000 0.239 107 D C 1.060 177.154 176.300 -0.344 0.000 1.136 107 D CA 0.696 54.431 54.000 -0.442 0.000 0.879 107 D CB 2.161 42.748 40.800 -0.356 0.000 1.195 107 D HN 0.788 nan 8.370 nan 0.000 0.443 108 A N 3.848 126.588 122.820 -0.134 0.000 2.070 108 A HA -0.199 4.121 4.320 0.000 0.000 0.220 108 A C 1.876 179.441 177.584 -0.032 0.000 1.159 108 A CA 1.191 53.224 52.037 -0.005 0.000 0.656 108 A CB -0.264 18.743 19.000 0.011 0.000 0.800 108 A HN 0.724 nan 8.150 nan 0.000 0.453 109 Q N -1.472 118.291 119.800 -0.063 0.000 2.437 109 Q HA -0.005 4.335 4.340 0.000 0.000 0.210 109 Q C 1.226 177.198 176.000 -0.048 0.000 0.972 109 Q CA 0.745 56.532 55.803 -0.027 0.000 0.903 109 Q CB -0.309 28.429 28.738 -0.001 0.000 0.967 109 Q HN 0.842 nan 8.270 nan 0.000 0.486 110 F N -0.577 119.027 119.950 -0.577 0.000 2.407 110 F HA -0.018 4.509 4.527 0.000 0.000 0.299 110 F C 0.172 175.354 175.800 -1.030 0.000 1.097 110 F CA 0.009 57.434 58.000 -0.958 0.000 1.422 110 F CB 0.507 38.530 39.000 -1.629 0.000 1.067 110 F HN -0.046 nan 8.300 nan 0.000 0.539 111 F N -0.564 119.422 119.950 0.060 0.000 2.477 111 F HA 0.191 4.718 4.527 0.000 0.000 0.335 111 F C 1.186 176.985 175.800 -0.002 0.000 1.130 111 F CA -0.926 57.078 58.000 0.007 0.000 0.948 111 F CB 1.119 40.118 39.000 -0.002 0.000 1.154 111 F HN -0.258 nan 8.300 nan 0.000 0.439 112 T N -1.670 112.962 114.554 0.131 0.000 2.867 112 T HA 0.006 4.356 4.350 0.000 0.000 0.268 112 T C 0.721 175.472 174.700 0.085 0.000 1.057 112 T CA 0.756 62.900 62.100 0.073 0.000 1.136 112 T CB -0.015 68.876 68.868 0.039 0.000 0.874 112 T HN 0.147 nan 8.240 nan 0.000 0.466 113 K N 2.551 123.017 120.400 0.110 0.000 2.159 113 K HA 0.472 4.792 4.320 0.000 0.000 0.266 113 K C -2.904 173.744 176.600 0.079 0.000 0.975 113 K CA -2.692 53.638 56.287 0.071 0.000 0.865 113 K CB 1.414 33.940 32.500 0.042 0.000 1.087 113 K HN 0.107 nan 8.250 nan 0.000 0.446 114 P HA -0.005 nan 4.420 nan 0.000 0.265 114 P C -0.456 176.810 177.300 -0.056 0.000 1.193 114 P CA -0.377 62.736 63.100 0.022 0.000 0.765 114 P CB 0.375 32.083 31.700 0.013 0.000 0.823 115 L N 4.494 125.629 121.223 -0.147 0.000 2.407 115 L HA 0.190 4.530 4.340 0.000 0.000 0.261 115 L C 1.320 178.102 176.870 -0.148 0.000 1.108 115 L CA 0.387 55.063 54.840 -0.272 0.000 0.995 115 L CB -0.705 40.924 42.059 -0.716 0.000 1.349 115 L HN 0.405 nan 8.230 nan 0.000 0.423 116 T N -1.257 113.253 114.554 -0.074 0.000 2.857 116 T HA -0.017 4.333 4.350 0.000 0.000 0.266 116 T C 0.754 175.455 174.700 0.002 0.000 1.048 116 T CA 0.817 62.903 62.100 -0.024 0.000 1.139 116 T CB -0.070 68.798 68.868 -0.000 0.000 0.874 116 T HN 0.402 nan 8.240 nan 0.000 0.455 117 D N 1.563 121.956 120.400 -0.011 0.000 2.517 117 D HA 0.484 5.125 4.640 0.000 0.000 0.301 117 D C 0.042 176.336 176.300 -0.010 0.000 1.202 117 D CA -0.416 53.594 54.000 0.017 0.000 0.910 117 D CB 0.294 41.106 40.800 0.019 0.000 1.021 117 D HN 0.488 nan 8.370 nan 0.000 0.499 118 G N 0.959 109.756 108.800 -0.005 0.000 2.509 118 G HA2 0.728 4.688 3.960 0.000 0.000 0.328 118 G HA3 0.728 4.688 3.960 0.000 0.000 0.328 118 G C -0.407 174.533 174.900 0.066 0.000 1.194 118 G CA -0.607 44.485 45.100 -0.012 0.000 0.967 118 G HN 0.302 nan 8.290 nan 0.000 0.488 119 M N 0.030 119.669 119.600 0.065 0.000 2.446 119 M HA 0.565 5.045 4.480 0.000 0.000 0.294 119 M C -0.667 175.688 176.300 0.092 0.000 1.158 119 M CA -0.749 54.628 55.300 0.127 0.000 0.899 119 M CB 2.907 35.462 32.600 -0.075 0.000 1.687 119 M HN 0.587 nan 8.290 nan 0.000 0.455 120 A N 3.918 126.815 122.820 0.129 0.000 2.285 120 A HA 0.809 5.129 4.320 0.000 0.000 0.310 120 A C -0.916 176.683 177.584 0.024 0.000 1.266 120 A CA -0.530 51.434 52.037 -0.121 0.000 0.832 120 A CB 0.284 19.213 19.000 -0.118 0.000 1.163 120 A HN 0.848 nan 8.150 nan 0.000 0.499 121 I N 2.775 123.331 120.570 -0.024 0.000 2.362 121 I HA 0.327 4.497 4.170 0.000 0.000 0.289 121 I C 0.163 176.345 176.117 0.108 0.000 0.994 121 I CA -0.506 60.848 61.300 0.090 0.000 1.158 121 I CB 1.652 39.680 38.000 0.046 0.000 1.315 121 I HN 0.630 nan 8.210 nan 0.000 0.451 122 R N 3.985 124.550 120.500 0.109 0.000 2.267 122 R HA 0.437 4.777 4.340 0.000 0.000 0.319 122 R C -0.301 176.082 176.300 0.138 0.000 1.067 122 R CA -0.150 56.014 56.100 0.106 0.000 0.936 122 R CB 1.111 31.459 30.300 0.080 0.000 1.006 122 R HN 0.515 nan 8.270 nan 0.000 0.452 123 S N 2.838 118.647 115.700 0.182 0.000 2.680 123 S HA 0.097 4.568 4.470 0.000 0.000 0.262 123 S C -1.116 173.592 174.600 0.180 0.000 1.138 123 S CA -0.740 57.572 58.200 0.186 0.000 1.072 123 S CB 0.376 63.710 63.200 0.224 0.000 1.097 123 S HN 0.754 nan 8.310 nan 0.000 0.468 124 E N 2.779 123.045 120.200 0.109 0.000 2.369 124 E HA -0.219 4.131 4.350 0.000 0.000 0.165 124 E C 0.927 177.561 176.600 0.057 0.000 1.622 124 E CA 0.761 57.209 56.400 0.080 0.000 0.660 124 E CB -1.579 28.170 29.700 0.082 0.000 1.085 124 E HN 1.452 nan 8.360 nan 0.000 0.346 125 G N 0.655 109.481 108.800 0.044 0.000 2.168 125 G HA2 -0.386 3.574 3.960 0.000 0.000 0.263 125 G HA3 -0.386 3.574 3.960 0.000 0.000 0.263 125 G C 0.157 175.043 174.900 -0.023 0.000 0.977 125 G CA 1.123 46.233 45.100 0.016 0.000 0.659 125 G HN 0.374 nan 8.290 nan 0.000 0.533 126 K N -0.746 119.640 120.400 -0.022 0.000 2.435 126 K HA 0.751 5.071 4.320 0.000 0.000 0.251 126 K C -0.573 175.971 176.600 -0.093 0.000 0.954 126 K CA -1.000 55.201 56.287 -0.143 0.000 0.820 126 K CB 2.117 34.393 32.500 -0.374 0.000 1.292 126 K HN 0.106 nan 8.250 nan 0.000 0.436 127 I N 2.613 123.122 120.570 -0.102 0.000 2.410 127 I HA 0.272 4.442 4.170 0.000 0.000 0.286 127 I C -1.160 174.793 176.117 -0.273 0.000 1.009 127 I CA -0.792 60.442 61.300 -0.111 0.000 1.111 127 I CB 0.830 38.804 38.000 -0.043 0.000 1.262 127 I HN 0.437 nan 8.210 nan 0.000 0.443 128 Y N 5.623 125.834 120.300 -0.148 0.000 2.326 128 Y HA 0.412 4.962 4.550 0.000 0.000 0.337 128 Y C -0.312 175.451 175.900 -0.228 0.000 1.023 128 Y CA -0.357 57.700 58.100 -0.072 0.000 1.143 128 Y CB 0.938 39.377 38.460 -0.035 0.000 1.183 128 Y HN 0.330 nan 8.280 nan 0.000 0.485 129 F N 2.860 122.958 119.950 0.247 0.000 2.391 129 F HA 0.490 5.017 4.527 0.000 0.000 0.359 129 F C -0.292 175.558 175.800 0.085 0.000 1.122 129 F CA -0.846 57.276 58.000 0.202 0.000 1.120 129 F CB 0.825 40.047 39.000 0.371 0.000 1.142 129 F HN 0.083 nan 8.300 nan 0.000 0.483 130 V N 2.688 122.661 119.914 0.100 0.000 2.459 130 V HA 0.253 4.373 4.120 0.000 0.000 0.295 130 V C -0.696 175.352 176.094 -0.077 0.000 1.029 130 V CA -0.798 61.485 62.300 -0.028 0.000 0.874 130 V CB 1.911 33.688 31.823 -0.076 0.000 0.985 130 V HN 0.543 nan 8.190 nan 0.000 0.438 131 D N 3.679 123.996 120.400 -0.138 0.000 2.396 131 D HA 0.262 4.902 4.640 0.000 0.000 0.225 131 D C 0.906 177.141 176.300 -0.110 0.000 1.121 131 D CA -0.295 53.625 54.000 -0.134 0.000 0.853 131 D CB 1.236 41.944 40.800 -0.152 0.000 1.043 131 D HN 0.446 nan 8.370 nan 0.000 0.500 132 K N 1.912 122.275 120.400 -0.062 0.000 2.362 132 K HA -0.050 4.271 4.320 0.000 0.000 0.200 132 K C 1.032 177.642 176.600 0.017 0.000 1.046 132 K CA 0.606 56.880 56.287 -0.022 0.000 0.952 132 K CB 0.417 32.900 32.500 -0.028 0.000 0.753 132 K HN 0.445 nan 8.250 nan 0.000 0.466 133 Q N -0.129 119.673 119.800 0.003 0.000 2.319 133 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 133 Q C 0.059 176.089 176.000 0.050 0.000 0.896 133 Q CA -0.044 55.776 55.803 0.028 0.000 0.942 133 Q CB 0.664 29.410 28.738 0.013 0.000 1.083 133 Q HN 0.177 nan 8.270 nan 0.000 0.510 134 A N 1.941 124.785 122.820 0.039 0.000 2.540 134 A HA 0.190 4.510 4.320 0.000 0.000 0.239 134 A C 0.652 178.375 177.584 0.232 0.000 1.061 134 A CA 0.057 52.134 52.037 0.066 0.000 0.758 134 A CB 0.135 19.056 19.000 -0.131 0.000 0.991 134 A HN 0.306 nan 8.150 nan 0.000 0.502 135 S N 2.307 118.118 115.700 0.185 0.000 2.585 135 S HA 0.360 4.830 4.470 0.000 0.000 0.273 135 S C 0.074 174.868 174.600 0.324 0.000 1.339 135 S CA -0.684 57.629 58.200 0.188 0.000 1.028 135 S CB 0.514 63.781 63.200 0.111 0.000 0.906 135 S HN 1.121 nan 8.310 nan 0.000 0.528 136 L N 3.069 124.397 121.223 0.174 0.000 2.513 136 L HA 0.428 4.768 4.340 0.000 0.000 0.272 136 L C 0.139 177.087 176.870 0.130 0.000 1.187 136 L CA 1.195 56.050 54.840 0.026 0.000 0.895 136 L CB -0.108 41.843 42.059 -0.181 0.000 1.147 136 L HN 1.086 nan 8.230 nan 0.000 0.483 137 S N 2.035 117.899 115.700 0.274 0.000 2.615 137 S HA 0.525 4.995 4.470 0.000 0.000 0.269 137 S C -1.220 173.557 174.600 0.296 0.000 1.161 137 S CA -1.202 57.137 58.200 0.231 0.000 0.817 137 S CB 0.818 64.163 63.200 0.242 0.000 1.131 137 S HN 0.515 nan 8.310 nan 0.000 0.467 138 D N 0.474 120.983 120.400 0.183 0.000 2.423 138 D HA 0.632 5.272 4.640 0.000 0.000 0.238 138 D C 0.787 177.251 176.300 0.273 0.000 1.142 138 D CA 1.642 55.748 54.000 0.177 0.000 0.884 138 D CB 0.740 41.595 40.800 0.091 0.000 1.199 138 D HN 1.137 nan 8.370 nan 0.000 0.438 139 G N -0.171 108.805 108.800 0.293 0.000 2.362 139 G HA2 0.076 4.036 3.960 0.000 0.000 0.288 139 G HA3 0.076 4.036 3.960 0.000 0.000 0.288 139 G C -1.542 173.532 174.900 0.291 0.000 1.305 139 G CA -1.016 44.222 45.100 0.231 0.000 0.910 139 G HN 0.406 nan 8.290 nan 0.000 0.518 140 L N -0.090 121.197 121.223 0.107 0.000 2.305 140 L HA 0.643 4.983 4.340 0.000 0.000 0.281 140 L C -0.770 176.073 176.870 -0.044 0.000 1.085 140 L CA -0.295 54.603 54.840 0.096 0.000 0.813 140 L CB 0.969 43.058 42.059 0.049 0.000 1.157 140 L HN 0.615 nan 8.230 nan 0.000 0.436 141 W N 3.779 125.056 121.300 -0.037 0.000 3.033 141 W HA 0.423 5.083 4.660 0.000 0.000 0.336 141 W C -0.709 175.755 176.519 -0.091 0.000 1.173 141 W CA -0.455 56.859 57.345 -0.051 0.000 1.185 141 W CB 1.410 30.844 29.460 -0.045 0.000 1.425 141 W HN 0.149 nan 8.180 nan 0.000 0.536 142 L N 4.635 125.933 121.223 0.124 0.000 2.290 142 L HA 0.614 4.954 4.340 0.000 0.000 0.284 142 L C -0.236 176.689 176.870 0.091 0.000 1.078 142 L CA -0.578 54.272 54.840 0.017 0.000 0.815 142 L CB 0.119 42.141 42.059 -0.063 0.000 1.162 142 L HN 0.421 nan 8.230 nan 0.000 0.435 143 V N 1.283 121.220 119.914 0.039 0.000 3.141 143 V HA 0.654 4.774 4.120 0.000 0.000 0.312 143 V C -1.184 174.909 176.094 -0.001 0.000 1.157 143 V CA -0.919 61.400 62.300 0.031 0.000 1.041 143 V CB 2.268 34.108 31.823 0.029 0.000 1.071 143 V HN 0.706 nan 8.190 nan 0.000 0.441 144 D N 1.132 121.530 120.400 -0.003 0.000 2.505 144 D HA 0.511 5.151 4.640 0.000 0.000 0.250 144 D C -1.083 175.217 176.300 -0.001 0.000 1.164 144 D CA -0.297 53.697 54.000 -0.011 0.000 0.870 144 D CB 1.382 42.169 40.800 -0.021 0.000 1.160 144 D HN 0.690 nan 8.370 nan 0.000 0.549 145 I N 4.399 124.971 120.570 0.004 0.000 2.405 145 I HA 0.177 4.347 4.170 0.000 0.000 0.280 145 I C 0.233 176.339 176.117 -0.018 0.000 1.027 145 I CA -0.778 60.527 61.300 0.007 0.000 1.161 145 I CB 1.050 39.070 38.000 0.035 0.000 1.300 145 I HN 0.207 nan 8.210 nan 0.000 0.463 146 K N 4.695 125.081 120.400 -0.023 0.000 3.096 146 K HA -0.230 4.090 4.320 0.000 0.000 0.266 146 K C 0.896 177.482 176.600 -0.024 0.000 1.043 146 K CA 0.866 57.135 56.287 -0.029 0.000 0.758 146 K CB -1.752 30.722 32.500 -0.044 0.000 1.260 146 K HN 1.208 nan 8.250 nan 0.000 0.481 147 G N -1.460 107.328 108.800 -0.019 0.000 2.253 147 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 147 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 147 G C 0.282 175.172 174.900 -0.017 0.000 0.998 147 G CA 0.647 45.736 45.100 -0.017 0.000 0.621 147 G HN 1.102 nan 8.290 nan 0.000 0.524 148 A N 1.448 124.258 122.820 -0.017 0.000 2.354 148 A HA 0.645 4.966 4.320 0.000 0.000 0.281 148 A C 0.437 178.012 177.584 -0.015 0.000 1.174 148 A CA -0.210 51.818 52.037 -0.015 0.000 0.828 148 A CB 0.227 19.218 19.000 -0.015 0.000 1.099 148 A HN 0.542 nan 8.150 nan 0.000 0.516 149 I N 2.759 123.316 120.570 -0.021 0.000 2.365 149 I HA 0.483 4.653 4.170 0.000 0.000 0.291 149 I C 0.736 176.833 176.117 -0.034 0.000 1.004 149 I CA 0.340 61.621 61.300 -0.032 0.000 1.311 149 I CB 0.699 38.671 38.000 -0.047 0.000 1.401 149 I HN 0.816 nan 8.210 nan 0.000 0.491 150 S N 6.505 122.182 115.700 -0.039 0.000 2.643 150 S HA 0.667 5.137 4.470 0.000 0.000 0.270 150 S C -1.152 173.402 174.600 -0.077 0.000 1.166 150 S CA -0.911 57.259 58.200 -0.051 0.000 0.815 150 S CB 2.173 65.362 63.200 -0.018 0.000 1.139 150 S HN 0.283 nan 8.310 nan 0.000 0.472 151 I N 1.886 122.384 120.570 -0.119 0.000 2.362 151 I HA 0.581 4.751 4.170 0.000 0.000 0.289 151 I C -0.222 175.858 176.117 -0.063 0.000 0.994 151 I CA -0.416 60.790 61.300 -0.157 0.000 1.158 151 I CB 1.395 39.159 38.000 -0.394 0.000 1.315 151 I HN 0.630 nan 8.210 nan 0.000 0.451 152 R N 3.377 123.880 120.500 0.005 0.000 2.725 152 R HA 0.383 4.723 4.340 0.000 0.000 0.277 152 R C -0.704 175.641 176.300 0.075 0.000 0.987 152 R CA -1.076 55.038 56.100 0.024 0.000 0.901 152 R CB 2.290 32.594 30.300 0.006 0.000 1.207 152 R HN 0.490 nan 8.270 nan 0.000 0.463 153 E N 2.260 122.496 120.200 0.060 0.000 2.259 153 E HA 0.291 4.641 4.350 0.000 0.000 0.281 153 E C -0.850 175.793 176.600 0.071 0.000 1.037 153 E CA -0.140 56.319 56.400 0.099 0.000 0.854 153 E CB 0.535 30.284 29.700 0.082 0.000 1.051 153 E HN 0.376 nan 8.360 nan 0.000 0.409 154 L N 3.773 125.062 121.223 0.111 0.000 2.334 154 L HA 0.554 4.894 4.340 0.000 0.000 0.276 154 L C -0.330 176.555 176.870 0.024 0.000 1.014 154 L CA -0.873 53.959 54.840 -0.013 0.000 0.815 154 L CB 2.212 44.153 42.059 -0.198 0.000 1.268 154 L HN 0.514 nan 8.230 nan 0.000 0.428 155 T N 1.579 116.134 114.554 0.002 0.000 2.840 155 T HA 0.307 4.657 4.350 0.000 0.000 0.287 155 T C -0.392 174.290 174.700 -0.029 0.000 0.991 155 T CA -0.818 61.283 62.100 0.002 0.000 0.964 155 T CB 1.454 70.316 68.868 -0.011 0.000 0.954 155 T HN 0.378 nan 8.240 nan 0.000 0.438 156 K N 2.977 123.355 120.400 -0.037 0.000 2.350 156 K HA 0.465 4.785 4.320 0.000 0.000 0.279 156 K C -0.390 176.190 176.600 -0.034 0.000 1.027 156 K CA -0.199 56.057 56.287 -0.050 0.000 0.969 156 K CB 0.606 33.080 32.500 -0.043 0.000 0.954 156 K HN 0.430 nan 8.250 nan 0.000 0.474 157 L N 3.967 125.170 121.223 -0.034 0.000 2.319 157 L HA 0.522 4.862 4.340 0.000 0.000 0.267 157 L C -2.011 174.846 176.870 -0.022 0.000 1.011 157 L CA -2.520 52.306 54.840 -0.023 0.000 0.818 157 L CB 1.574 43.626 42.059 -0.012 0.000 1.316 157 L HN 0.524 nan 8.230 nan 0.000 0.432 158 P HA 0.060 nan 4.420 nan 0.000 0.270 158 P C 0.458 177.749 177.300 -0.015 0.000 1.223 158 P CA 0.326 63.417 63.100 -0.015 0.000 0.785 158 P CB 0.698 32.391 31.700 -0.012 0.000 0.923 159 G N 1.570 110.361 108.800 -0.014 0.000 2.176 159 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 159 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 159 G C 0.302 175.191 174.900 -0.018 0.000 1.024 159 G CA 0.234 45.325 45.100 -0.014 0.000 0.755 159 G HN 0.702 nan 8.290 nan 0.000 0.507 160 R N -1.854 118.631 120.500 -0.025 0.000 3.336 160 R HA -0.181 4.159 4.340 0.000 0.000 0.260 160 R C 0.441 176.718 176.300 -0.038 0.000 1.032 160 R CA 1.705 57.785 56.100 -0.034 0.000 0.693 160 R CB -1.348 28.935 30.300 -0.029 0.000 1.134 160 R HN 0.659 nan 8.270 nan 0.000 0.433 161 K N 0.290 120.667 120.400 -0.038 0.000 2.352 161 K HA 0.740 5.060 4.320 0.000 0.000 0.240 161 K C -0.342 176.224 176.600 -0.057 0.000 1.017 161 K CA -0.893 55.371 56.287 -0.038 0.000 0.851 161 K CB 1.599 34.087 32.500 -0.019 0.000 1.261 161 K HN -0.039 nan 8.250 nan 0.000 0.451 162 L N 0.595 121.777 121.223 -0.069 0.000 2.409 162 L HA 0.380 4.720 4.340 0.000 0.000 0.262 162 L C -0.785 176.023 176.870 -0.103 0.000 0.992 162 L CA -0.992 53.788 54.840 -0.100 0.000 0.817 162 L CB 1.992 43.952 42.059 -0.166 0.000 1.350 162 L HN 0.609 nan 8.230 nan 0.000 0.411 163 H N 2.173 121.130 119.070 -0.189 0.000 2.459 163 H HA 0.578 5.135 4.556 0.000 0.000 0.332 163 H C -1.678 173.463 175.328 -0.312 0.000 1.094 163 H CA -0.451 55.461 56.048 -0.226 0.000 1.224 163 H CB 1.902 31.582 29.762 -0.138 0.000 1.449 163 H HN 0.280 nan 8.280 nan 0.000 0.484 164 V N 4.468 123.898 119.914 -0.807 0.000 2.409 164 V HA 0.605 4.725 4.120 0.000 0.000 0.291 164 V C -0.064 175.677 176.094 -0.589 0.000 1.020 164 V CA -0.592 61.282 62.300 -0.710 0.000 0.848 164 V CB 0.882 32.007 31.823 -1.163 0.000 0.990 164 V HN 0.916 nan 8.190 nan 0.000 0.430 165 A N 3.376 126.062 122.820 -0.224 0.000 2.469 165 A HA 1.063 5.383 4.320 0.000 0.000 0.299 165 A C 0.083 177.658 177.584 -0.015 0.000 1.098 165 A CA -0.242 51.744 52.037 -0.086 0.000 0.737 165 A CB 1.923 20.956 19.000 0.055 0.000 1.312 165 A HN 2.177 nan 8.150 nan 0.000 0.414 166 G N -1.082 107.728 108.800 0.017 0.000 2.640 166 G HA2 0.541 4.501 3.960 0.000 0.000 0.686 166 G HA3 0.541 4.501 3.960 0.000 0.000 0.686 166 G C 0.913 175.836 174.900 0.038 0.000 1.229 166 G CA 0.712 45.829 45.100 0.029 0.000 0.796 166 G HN 2.785 nan 8.290 nan 0.000 0.654 167 G N 0.848 109.668 108.800 0.034 0.000 4.655 167 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 167 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 167 G C 0.585 175.507 174.900 0.037 0.000 1.403 167 G CA 1.780 46.900 45.100 0.033 0.000 0.931 167 G HN 1.561 nan 8.290 nan 0.000 0.654 168 K N -0.460 119.971 120.400 0.052 0.000 2.261 168 K HA 0.754 5.074 4.320 0.000 0.000 0.242 168 K C 0.266 176.905 176.600 0.066 0.000 1.083 168 K CA -0.376 55.941 56.287 0.050 0.000 0.880 168 K CB 1.538 34.063 32.500 0.042 0.000 1.353 168 K HN 0.404 nan 8.250 nan 0.000 0.486 169 V N 3.954 123.904 119.914 0.060 0.000 2.814 169 V HA 0.035 4.155 4.120 0.000 0.000 0.307 169 V C -1.807 174.349 176.094 0.103 0.000 1.089 169 V CA -0.645 61.694 62.300 0.065 0.000 1.212 169 V CB -0.138 31.717 31.823 0.052 0.000 0.912 169 V HN 0.693 nan 8.190 nan 0.000 0.497 170 P HA 0.334 nan 4.420 nan 0.000 0.272 170 P C -0.984 176.311 177.300 -0.008 0.000 1.230 170 P CA 0.050 63.111 63.100 -0.064 0.000 0.788 170 P CB 0.704 32.336 31.700 -0.114 0.000 0.949 171 F N -2.057 117.712 119.950 -0.303 0.000 2.715 171 F HA 0.700 5.227 4.527 0.000 0.000 0.318 171 F C -0.906 174.740 175.800 -0.257 0.000 1.141 171 F CA -1.241 56.633 58.000 -0.209 0.000 0.950 171 F CB 1.469 40.395 39.000 -0.123 0.000 1.374 171 F HN 0.177 nan 8.300 nan 0.000 0.477 172 E N 0.577 120.781 120.200 0.007 0.000 2.256 172 E HA 0.675 5.025 4.350 0.000 0.000 0.267 172 E C -1.316 175.346 176.600 0.103 0.000 0.892 172 E CA -0.880 55.483 56.400 -0.062 0.000 0.775 172 E CB 2.515 32.226 29.700 0.019 0.000 1.207 172 E HN 0.979 nan 8.360 nan 0.000 0.420 173 C N -0.694 118.626 119.300 0.033 0.000 3.314 173 C HA 0.876 5.336 4.460 0.000 0.000 0.344 173 C C 0.454 175.453 174.990 0.015 0.000 1.461 173 C CA -0.816 58.253 59.018 0.085 0.000 1.249 173 C CB 0.311 28.168 27.740 0.196 0.000 1.632 173 C HN 0.823 nan 8.230 nan 0.000 0.452 174 G N -0.277 108.531 108.800 0.014 0.000 2.477 174 G HA2 0.528 4.489 3.960 0.000 0.000 0.304 174 G HA3 0.528 4.489 3.960 0.000 0.000 0.304 174 G C 0.687 175.567 174.900 -0.032 0.000 1.175 174 G CA -0.420 44.672 45.100 -0.014 0.000 0.907 174 G HN 1.507 nan 8.290 nan 0.000 0.509 175 I N -1.456 119.083 120.570 -0.052 0.000 2.916 175 I HA -0.036 4.134 4.170 0.000 0.000 0.267 175 I C 1.336 177.419 176.117 -0.056 0.000 1.263 175 I CA 1.287 62.542 61.300 -0.075 0.000 1.471 175 I CB -0.130 37.818 38.000 -0.087 0.000 1.089 175 I HN 0.433 nan 8.210 nan 0.000 0.468 176 D N 0.278 120.656 120.400 -0.036 0.000 2.340 176 D HA -0.116 4.524 4.640 0.000 0.000 0.220 176 D C 0.989 177.278 176.300 -0.019 0.000 1.039 176 D CA 0.277 54.260 54.000 -0.028 0.000 0.866 176 D CB -0.217 40.571 40.800 -0.021 0.000 0.913 176 D HN 0.395 nan 8.370 nan 0.000 0.523 177 D N 0.762 121.155 120.400 -0.011 0.000 2.346 177 D HA 0.167 4.808 4.640 0.000 0.000 0.206 177 D C 1.183 177.491 176.300 0.014 0.000 1.001 177 D CA 0.217 54.221 54.000 0.007 0.000 0.871 177 D CB 1.242 42.064 40.800 0.036 0.000 0.943 177 D HN 0.517 nan 8.370 nan 0.000 0.518 178 I N -2.917 117.653 120.570 -0.000 0.000 2.969 178 I HA 0.414 4.584 4.170 0.000 0.000 0.307 178 I C -0.849 175.249 176.117 -0.032 0.000 1.149 178 I CA -1.186 60.114 61.300 0.001 0.000 1.008 178 I CB 2.919 40.939 38.000 0.032 0.000 1.232 178 I HN -0.437 nan 8.210 nan 0.000 0.435 179 K N 3.031 123.416 120.400 -0.026 0.000 2.213 179 K HA 0.451 4.771 4.320 0.000 0.000 0.270 179 K C -0.608 175.972 176.600 -0.034 0.000 1.002 179 K CA -0.306 55.961 56.287 -0.034 0.000 0.868 179 K CB 1.237 33.723 32.500 -0.024 0.000 1.093 179 K HN 0.855 nan 8.250 nan 0.000 0.454 180 T N 2.479 117.002 114.554 -0.053 0.000 2.744 180 T HA 0.277 4.627 4.350 0.000 0.000 0.291 180 T C 1.132 175.884 174.700 0.087 0.000 0.957 180 T CA -0.813 61.277 62.100 -0.017 0.000 1.002 180 T CB 0.728 69.456 68.868 -0.233 0.000 0.919 180 T HN 0.604 nan 8.240 nan 0.000 0.468 181 L N 2.462 123.761 121.223 0.128 0.000 2.249 181 L HA 0.461 4.802 4.340 0.000 0.000 0.207 181 L C 1.424 178.362 176.870 0.114 0.000 1.090 181 L CA 0.289 55.174 54.840 0.074 0.000 0.802 181 L CB -0.242 41.809 42.059 -0.014 0.000 0.947 181 L HN 1.008 nan 8.230 nan 0.000 0.453 182 G N -0.362 108.576 108.800 0.231 0.000 2.377 182 G HA2 0.262 4.222 3.960 0.000 0.000 0.297 182 G HA3 0.262 4.222 3.960 0.000 0.000 0.297 182 G C -1.825 172.897 174.900 -0.297 0.000 1.547 182 G CA -0.804 44.322 45.100 0.043 0.000 0.833 182 G HN -0.114 nan 8.290 nan 0.000 0.583 183 R N 0.466 120.460 120.500 -0.843 0.000 2.368 183 R HA 0.584 4.924 4.340 0.000 0.000 0.302 183 R C -0.059 175.905 176.300 -0.560 0.000 1.002 183 R CA -0.561 54.751 56.100 -1.314 0.000 0.929 183 R CB 1.376 30.748 30.300 -1.545 0.000 1.073 183 R HN 0.329 nan 8.270 nan 0.000 0.464 184 V N 6.344 126.011 119.914 -0.412 0.000 2.446 184 V HA -0.029 4.091 4.120 0.000 0.000 0.276 184 V C 1.209 177.264 176.094 -0.064 0.000 1.030 184 V CA 0.181 62.421 62.300 -0.100 0.000 1.033 184 V CB 1.094 32.941 31.823 0.040 0.000 0.993 184 V HN 0.790 nan 8.190 nan 0.000 0.477 185 V N 2.155 122.095 119.914 0.043 0.000 3.644 185 V HA 0.670 4.790 4.120 0.000 0.000 0.267 185 V C 0.746 176.956 176.094 0.193 0.000 1.277 185 V CA 0.772 63.120 62.300 0.080 0.000 1.096 185 V CB 0.049 31.913 31.823 0.069 0.000 0.828 185 V HN 0.875 nan 8.190 nan 0.000 0.446 186 G N -0.770 108.204 108.800 0.291 0.000 2.673 186 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 186 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 186 G C -1.911 173.212 174.900 0.371 0.000 1.450 186 G CA -0.326 44.939 45.100 0.275 0.000 0.837 186 G HN 0.321 nan 8.290 nan 0.000 0.505 187 V N 0.755 120.796 119.914 0.211 0.000 2.733 187 V HA 0.523 4.643 4.120 0.000 0.000 0.306 187 V C -1.477 174.687 176.094 0.117 0.000 1.084 187 V CA -0.824 61.548 62.300 0.121 0.000 0.905 187 V CB 1.833 33.603 31.823 -0.088 0.000 1.010 187 V HN 0.863 nan 8.190 nan 0.000 0.424 188 Y N 3.176 123.520 120.300 0.072 0.000 2.335 188 Y HA 0.728 5.278 4.550 0.000 0.000 0.338 188 Y C 0.035 175.908 175.900 -0.045 0.000 0.977 188 Y CA -0.070 58.063 58.100 0.055 0.000 1.114 188 Y CB 1.916 40.524 38.460 0.246 0.000 1.182 188 Y HN 0.624 nan 8.280 nan 0.000 0.463 189 S N 5.128 120.332 115.700 -0.827 0.000 2.502 189 S HA 0.346 4.816 4.470 0.000 0.000 0.304 189 S C -1.046 173.074 174.600 -0.800 0.000 1.097 189 S CA -0.740 57.078 58.200 -0.636 0.000 1.045 189 S CB 0.866 63.861 63.200 -0.342 0.000 1.019 189 S HN 0.882 nan 8.310 nan 0.000 0.481 190 E N 2.236 122.147 120.200 -0.483 0.000 2.366 190 E HA 0.331 4.681 4.350 0.000 0.000 0.266 190 E C -0.875 175.626 176.600 -0.165 0.000 1.051 190 E CA -0.358 55.885 56.400 -0.261 0.000 0.884 190 E CB 0.991 30.672 29.700 -0.031 0.000 1.006 190 E HN 0.447 nan 8.360 nan 0.000 0.417 191 V N 5.444 125.295 119.914 -0.105 0.000 2.204 191 V HA 0.126 4.246 4.120 0.000 0.000 0.264 191 V C 0.122 176.198 176.094 -0.030 0.000 1.106 191 V CA -0.772 61.487 62.300 -0.069 0.000 0.947 191 V CB -0.031 31.753 31.823 -0.065 0.000 1.164 191 V HN 0.589 nan 8.190 nan 0.000 0.461 192 N N 0.000 118.687 118.700 -0.022 0.000 1.763 192 N HA 0.000 4.740 4.740 0.000 0.000 0.220 192 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 192 N CB 0.000 38.487 38.487 0.000 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667