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 3dc7_1_B DATA FIRST_RESID 18 DATA SEQUENCE HVSFKRPAWL GDSITANNGL ATVHYHDILA ADWDVERSDN LGISGSTIGS DATA SEQUENCE RYDAXAVRYQ AIPEDADFIA VFGGVNDYGR DQPLGQYGDC DXTTFYGALX DATA SEQUENCE XLLTGLQTNW PTVPKLFISA IHIGSDFGGS FSAVTNGLGY RQSDYEAAIA DATA SEQUENCE QXTADYGVPH LSLYRDAGXT FAIPAQAAIY SVDTLHPNNA GHRVIARKLQ DATA SEQUENCE SFLDSHFLE 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 18 H HA 0.000 nan 4.556 nan 0.000 0.296 18 H C 0.000 175.257 175.328 -0.119 0.000 0.993 18 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 18 H CB 0.000 29.795 29.762 0.055 0.000 1.292 19 V N 2.989 122.881 119.914 -0.036 0.000 2.540 19 V HA 0.305 4.425 4.120 -0.000 0.000 0.297 19 V C 0.353 176.044 176.094 -0.672 0.000 1.024 19 V CA 0.728 62.819 62.300 -0.348 0.000 1.105 19 V CB 0.431 32.084 31.823 -0.284 0.000 0.938 19 V HN 0.788 nan 8.190 nan 0.000 0.482 20 S N 4.720 119.755 115.700 -1.108 0.000 2.588 20 S HA 0.882 5.352 4.470 -0.000 0.000 0.275 20 S C -1.273 172.289 174.600 -1.730 0.000 1.130 20 S CA -0.770 56.430 58.200 -1.667 0.000 0.855 20 S CB 2.015 64.697 63.200 -0.864 0.000 1.116 20 S HN 0.278 nan 8.310 nan 0.000 0.472 21 F N 0.449 119.678 119.950 -1.201 0.000 2.588 21 F HA 0.624 5.151 4.527 -0.000 0.000 0.314 21 F C 1.081 176.781 175.800 -0.167 0.000 1.069 21 F CA -0.965 56.689 58.000 -0.578 0.000 0.931 21 F CB 2.126 40.758 39.000 -0.614 0.000 1.260 21 F HN 0.480 nan 8.300 nan 0.000 0.465 22 K N 0.611 121.096 120.400 0.142 0.000 2.334 22 K HA 0.252 4.572 4.320 -0.000 0.000 0.195 22 K C 0.231 176.937 176.600 0.176 0.000 1.045 22 K CA 0.521 56.898 56.287 0.150 0.000 1.004 22 K CB 0.373 32.926 32.500 0.088 0.000 0.837 22 K HN 0.557 nan 8.250 nan 0.000 0.510 23 R N 1.266 121.864 120.500 0.162 0.000 2.701 23 R HA 0.197 4.537 4.340 -0.000 0.000 0.281 23 R C -2.603 173.733 176.300 0.060 0.000 1.367 23 R CA -1.227 54.942 56.100 0.115 0.000 1.510 23 R CB 1.345 31.689 30.300 0.074 0.000 1.306 23 R HN -0.010 nan 8.270 nan 0.000 0.682 24 P HA 0.153 nan 4.420 nan 0.000 0.274 24 P C -0.763 176.315 177.300 -0.369 0.000 1.231 24 P CA -0.169 62.870 63.100 -0.102 0.000 0.790 24 P CB 1.462 33.212 31.700 0.083 0.000 0.951 25 A N 2.489 124.923 122.820 -0.645 0.000 2.343 25 A HA 0.621 4.941 4.320 -0.000 0.000 0.316 25 A C -1.630 175.503 177.584 -0.751 0.000 1.104 25 A CA -0.597 51.098 52.037 -0.570 0.000 0.768 25 A CB 0.666 19.412 19.000 -0.425 0.000 1.213 25 A HN 0.488 nan 8.150 nan 0.000 0.456 26 W N 2.988 124.186 121.300 -0.171 0.000 2.362 26 W HA 0.543 5.203 4.660 0.000 0.000 0.316 26 W C -0.409 176.029 176.519 -0.134 0.000 1.024 26 W CA -0.497 56.769 57.345 -0.132 0.000 1.270 26 W CB 1.344 30.698 29.460 -0.177 0.000 1.273 26 W HN 0.477 nan 8.180 nan 0.000 0.424 27 L N 4.699 125.945 121.223 0.037 0.000 2.272 27 L HA 0.878 5.218 4.340 -0.000 0.000 0.289 27 L C 0.246 177.151 176.870 0.058 0.000 1.032 27 L CA 0.322 55.158 54.840 -0.006 0.000 0.810 27 L CB 0.865 42.861 42.059 -0.105 0.000 1.205 27 L HN 0.707 nan 8.230 nan 0.000 0.422 28 G N 3.791 112.630 108.800 0.065 0.000 2.500 28 G HA2 0.337 4.297 3.960 -0.000 0.000 0.299 28 G HA3 0.337 4.297 3.960 -0.000 0.000 0.299 28 G C -1.576 173.344 174.900 0.032 0.000 1.242 28 G CA 0.019 45.163 45.100 0.073 0.000 0.859 28 G HN 0.567 nan 8.290 nan 0.000 0.481 29 D N -1.307 119.087 120.400 -0.010 0.000 2.489 29 D HA 0.377 5.017 4.640 -0.000 0.000 0.232 29 D C 1.943 178.234 176.300 -0.016 0.000 1.230 29 D CA 0.787 54.785 54.000 -0.003 0.000 1.101 29 D CB -0.292 40.512 40.800 0.006 0.000 1.198 29 D HN 0.505 nan 8.370 nan 0.000 0.611 30 S N -0.847 114.859 115.700 0.009 0.000 2.474 30 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 30 S C 1.930 176.582 174.600 0.087 0.000 0.997 30 S CA 0.377 58.603 58.200 0.044 0.000 0.949 30 S CB -0.794 62.470 63.200 0.108 0.000 0.766 30 S HN 0.441 nan 8.310 nan 0.000 0.517 31 I N 1.465 122.050 120.570 0.026 0.000 2.928 31 I HA -0.050 4.120 4.170 -0.000 0.000 0.266 31 I C 2.110 178.334 176.117 0.178 0.000 1.234 31 I CA 0.913 62.265 61.300 0.087 0.000 1.483 31 I CB -0.249 37.594 38.000 -0.261 0.000 1.097 31 I HN 0.302 nan 8.210 nan 0.000 0.455 32 T N 0.145 114.714 114.554 0.025 0.000 3.046 32 T HA 0.291 4.641 4.350 -0.000 0.000 0.242 32 T C 1.057 175.646 174.700 -0.185 0.000 1.018 32 T CA 0.230 62.365 62.100 0.057 0.000 1.131 32 T CB -0.042 68.903 68.868 0.129 0.000 0.904 32 T HN 0.277 nan 8.240 nan 0.000 0.459 33 A N 3.284 126.018 122.820 -0.143 0.000 2.587 33 A HA 0.081 4.401 4.320 -0.000 0.000 0.235 33 A C 1.118 178.563 177.584 -0.231 0.000 1.044 33 A CA -0.169 51.781 52.037 -0.145 0.000 0.754 33 A CB 0.027 18.991 19.000 -0.060 0.000 0.968 33 A HN 0.561 nan 8.150 nan 0.000 0.509 34 N N 1.964 120.575 118.700 -0.149 0.000 2.461 34 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 34 N C 0.696 176.216 175.510 0.016 0.000 1.134 34 N CA 1.116 54.141 53.050 -0.042 0.000 0.878 34 N CB -0.792 37.682 38.487 -0.023 0.000 0.972 34 N HN 0.787 nan 8.380 nan 0.000 0.456 35 N N 0.205 118.898 118.700 -0.012 0.000 2.205 35 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 35 N C 1.090 176.595 175.510 -0.009 0.000 1.015 35 N CA 1.048 54.091 53.050 -0.012 0.000 0.862 35 N CB -0.222 38.252 38.487 -0.022 0.000 0.986 35 N HN 0.353 nan 8.380 nan 0.000 0.429 36 G N 0.282 109.100 108.800 0.030 0.000 2.699 36 G HA2 0.120 4.080 3.960 -0.000 0.000 0.246 36 G HA3 0.120 4.080 3.960 -0.000 0.000 0.246 36 G C 0.648 175.518 174.900 -0.049 0.000 1.219 36 G CA -0.468 44.635 45.100 0.005 0.000 0.866 36 G HN 0.065 nan 8.290 nan 0.000 0.572 37 L N -0.004 121.140 121.223 -0.131 0.000 2.599 37 L HA 0.279 4.619 4.340 -0.000 0.000 0.230 37 L C 1.540 178.337 176.870 -0.122 0.000 1.141 37 L CA 0.103 54.868 54.840 -0.125 0.000 0.877 37 L CB -2.035 39.937 42.059 -0.145 0.000 1.009 37 L HN 0.494 nan 8.230 nan 0.000 0.447 38 A N 0.117 122.833 122.820 -0.175 0.000 2.288 38 A HA 0.501 4.821 4.320 -0.000 0.000 0.320 38 A C 1.327 178.627 177.584 -0.473 0.000 1.217 38 A CA 0.085 51.941 52.037 -0.303 0.000 0.840 38 A CB 0.673 19.468 19.000 -0.342 0.000 1.179 38 A HN 0.354 nan 8.150 nan 0.000 0.504 39 T N -0.306 114.056 114.554 -0.322 0.000 2.896 39 T HA 0.030 4.380 4.350 -0.000 0.000 0.263 39 T C 0.456 174.957 174.700 -0.331 0.000 1.050 39 T CA 1.355 63.299 62.100 -0.260 0.000 1.140 39 T CB -0.315 68.461 68.868 -0.153 0.000 0.877 39 T HN 0.449 nan 8.240 nan 0.000 0.457 40 V N 2.521 122.195 119.914 -0.399 0.000 2.304 40 V HA 0.412 4.532 4.120 -0.000 0.000 0.278 40 V C -0.700 175.041 176.094 -0.589 0.000 1.018 40 V CA -1.193 60.885 62.300 -0.370 0.000 0.814 40 V CB 0.366 32.063 31.823 -0.210 0.000 1.021 40 V HN 0.461 nan 8.190 nan 0.000 0.440 41 H N 2.587 121.256 119.070 -0.668 0.000 2.597 41 H HA 0.232 4.788 4.556 -0.000 0.000 0.370 41 H C 1.114 176.026 175.328 -0.693 0.000 1.281 41 H CA 0.326 55.746 56.048 -1.045 0.000 1.422 41 H CB 0.462 29.461 29.762 -1.272 0.000 1.524 41 H HN 0.714 nan 8.280 nan 0.000 0.607 42 Y N 0.106 120.282 120.300 -0.207 0.000 2.114 42 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 42 Y C 2.249 177.901 175.900 -0.413 0.000 1.165 42 Y CA 1.848 59.860 58.100 -0.147 0.000 1.148 42 Y CB -0.909 37.592 38.460 0.069 0.000 0.972 42 Y HN 0.791 nan 8.280 nan 0.000 0.504 43 H N -1.401 116.837 119.070 -1.385 0.000 2.495 43 H HA -0.002 4.554 4.556 0.000 0.000 0.287 43 H C 1.203 176.077 175.328 -0.757 0.000 1.033 43 H CA 1.105 56.268 56.048 -1.474 0.000 1.307 43 H CB -0.714 27.497 29.762 -2.585 0.000 1.401 43 H HN 0.375 nan 8.280 nan 0.000 0.555 44 D N 0.980 121.021 120.400 -0.599 0.000 2.144 44 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 44 D C 2.157 178.311 176.300 -0.244 0.000 0.978 44 D CA 1.229 55.057 54.000 -0.286 0.000 0.833 44 D CB 0.025 40.669 40.800 -0.261 0.000 0.961 44 D HN 0.462 nan 8.370 nan 0.000 0.470 45 I N 0.761 121.164 120.570 -0.278 0.000 2.179 45 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 45 I C 2.485 178.439 176.117 -0.273 0.000 1.088 45 I CA 0.774 61.948 61.300 -0.210 0.000 1.357 45 I CB -0.178 37.730 38.000 -0.153 0.000 1.051 45 I HN -0.049 nan 8.210 nan 0.000 0.409 46 L N 0.459 121.435 121.223 -0.411 0.000 2.072 46 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 46 L C 2.898 179.355 176.870 -0.687 0.000 1.079 46 L CA 1.138 55.532 54.840 -0.744 0.000 0.752 46 L CB -0.758 40.705 42.059 -0.992 0.000 0.906 46 L HN 0.220 nan 8.230 nan 0.000 0.436 47 A N 0.328 122.964 122.820 -0.307 0.000 1.908 47 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 47 A C 2.525 180.114 177.584 0.007 0.000 1.181 47 A CA 1.970 54.002 52.037 -0.008 0.000 0.627 47 A CB -0.681 18.363 19.000 0.074 0.000 0.818 47 A HN 0.419 nan 8.150 nan 0.000 0.445 48 A N -0.118 122.663 122.820 -0.066 0.000 1.898 48 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 48 A C 1.748 179.330 177.584 -0.003 0.000 1.181 48 A CA 1.871 53.892 52.037 -0.026 0.000 0.620 48 A CB -0.585 18.384 19.000 -0.050 0.000 0.819 48 A HN 0.450 nan 8.150 nan 0.000 0.442 49 D N -1.137 119.228 120.400 -0.059 0.000 2.117 49 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 49 D C 1.476 177.902 176.300 0.210 0.000 0.987 49 D CA 0.975 54.984 54.000 0.015 0.000 0.829 49 D CB -0.263 40.494 40.800 -0.071 0.000 0.961 49 D HN 0.686 nan 8.370 nan 0.000 0.460 50 W N 0.942 122.270 121.300 0.045 0.000 2.770 50 W HA 0.129 4.789 4.660 -0.000 0.000 0.256 50 W C 0.292 176.836 176.519 0.042 0.000 1.291 50 W CA 0.061 57.431 57.345 0.042 0.000 1.396 50 W CB -0.543 28.965 29.460 0.081 0.000 1.114 50 W HN 0.019 nan 8.180 nan 0.000 0.637 51 D N 0.632 121.181 120.400 0.249 0.000 2.760 51 D HA -0.169 4.471 4.640 -0.000 0.000 0.244 51 D C -0.097 176.305 176.300 0.170 0.000 1.123 51 D CA 0.740 54.836 54.000 0.160 0.000 0.719 51 D CB -0.954 39.916 40.800 0.117 0.000 1.045 51 D HN 0.059 nan 8.370 nan 0.000 0.426 52 V N -1.293 118.744 119.914 0.205 0.000 2.881 52 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 52 V C 1.600 177.780 176.094 0.143 0.000 1.070 52 V CA 0.065 62.493 62.300 0.213 0.000 1.074 52 V CB 1.365 33.358 31.823 0.283 0.000 1.012 52 V HN 0.177 nan 8.190 nan 0.000 0.482 53 E N 2.520 122.797 120.200 0.127 0.000 2.158 53 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 53 E C 0.606 177.261 176.600 0.092 0.000 0.982 53 E CA 1.060 57.517 56.400 0.094 0.000 0.823 53 E CB 0.127 29.875 29.700 0.080 0.000 0.766 53 E HN 0.852 nan 8.360 nan 0.000 0.468 54 R N -1.070 119.499 120.500 0.115 0.000 2.728 54 R HA 0.469 4.809 4.340 -0.000 0.000 0.274 54 R C -1.439 174.953 176.300 0.153 0.000 1.032 54 R CA -0.775 55.390 56.100 0.108 0.000 0.866 54 R CB 1.363 31.709 30.300 0.077 0.000 1.263 54 R HN -0.092 nan 8.270 nan 0.000 0.475 55 S N 0.767 116.561 115.700 0.157 0.000 2.609 55 S HA 0.251 4.721 4.470 -0.000 0.000 0.250 55 S C -1.764 172.955 174.600 0.198 0.000 1.112 55 S CA -0.720 57.634 58.200 0.256 0.000 1.102 55 S CB 0.731 64.143 63.200 0.354 0.000 1.124 55 S HN 0.617 nan 8.310 nan 0.000 0.460 56 D N 3.382 123.861 120.400 0.131 0.000 2.339 56 D HA 0.217 4.857 4.640 -0.000 0.000 0.241 56 D C -0.077 176.279 176.300 0.092 0.000 1.183 56 D CA -0.159 53.877 54.000 0.060 0.000 0.859 56 D CB 0.508 41.301 40.800 -0.011 0.000 1.067 56 D HN 0.352 nan 8.370 nan 0.000 0.484 57 N N 3.258 121.958 118.700 0.001 0.000 2.439 57 N HA 0.111 4.851 4.740 -0.000 0.000 0.243 57 N C -0.946 174.525 175.510 -0.064 0.000 1.088 57 N CA -0.301 52.680 53.050 -0.115 0.000 0.940 57 N CB 0.476 38.837 38.487 -0.209 0.000 1.180 57 N HN 0.327 nan 8.380 nan 0.000 0.505 58 L N 2.361 123.563 121.223 -0.035 0.000 3.108 58 L HA 0.429 4.769 4.340 -0.000 0.000 0.251 58 L C 1.195 178.056 176.870 -0.014 0.000 1.315 58 L CA -0.414 54.411 54.840 -0.025 0.000 1.048 58 L CB 0.619 42.661 42.059 -0.028 0.000 1.432 58 L HN 0.433 nan 8.230 nan 0.000 0.543 59 G N 0.464 109.243 108.800 -0.035 0.000 2.390 59 G HA2 0.642 4.602 3.960 -0.000 0.000 0.270 59 G HA3 0.642 4.602 3.960 -0.000 0.000 0.270 59 G C -0.475 174.416 174.900 -0.016 0.000 1.211 59 G CA -0.188 44.898 45.100 -0.023 0.000 0.842 59 G HN 0.139 nan 8.290 nan 0.000 0.519 60 I N 1.083 121.656 120.570 0.005 0.000 2.466 60 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 60 I C 0.404 176.534 176.117 0.022 0.000 1.026 60 I CA -0.717 60.592 61.300 0.015 0.000 1.078 60 I CB 2.215 40.234 38.000 0.032 0.000 1.249 60 I HN 0.462 nan 8.210 nan 0.000 0.429 61 S N 3.810 119.518 115.700 0.015 0.000 2.533 61 S HA 0.329 4.799 4.470 -0.000 0.000 0.282 61 S C 1.137 175.752 174.600 0.025 0.000 1.304 61 S CA 1.003 59.212 58.200 0.016 0.000 1.063 61 S CB 0.369 63.570 63.200 0.002 0.000 0.881 61 S HN 1.104 nan 8.310 nan 0.000 0.493 62 G N 3.040 111.857 108.800 0.029 0.000 2.168 62 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 62 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 62 G C 0.251 175.181 174.900 0.050 0.000 0.977 62 G CA 0.509 45.617 45.100 0.014 0.000 0.659 62 G HN 1.139 nan 8.290 nan 0.000 0.533 63 S N 0.542 116.294 115.700 0.087 0.000 2.564 63 S HA 0.637 5.107 4.470 -0.000 0.000 0.278 63 S C 0.816 175.514 174.600 0.162 0.000 1.333 63 S CA 0.963 59.245 58.200 0.135 0.000 1.048 63 S CB 0.702 63.962 63.200 0.100 0.000 0.900 63 S HN 1.328 nan 8.310 nan 0.000 0.505 64 T N 2.374 117.054 114.554 0.209 0.000 2.940 64 T HA 0.527 4.877 4.350 -0.000 0.000 0.288 64 T C 1.448 176.268 174.700 0.199 0.000 1.033 64 T CA -0.914 61.317 62.100 0.219 0.000 1.033 64 T CB 0.899 69.922 68.868 0.258 0.000 1.079 64 T HN 0.535 nan 8.240 nan 0.000 0.496 65 I N 0.701 121.417 120.570 0.243 0.000 2.286 65 I HA 0.138 4.308 4.170 -0.000 0.000 0.245 65 I C 1.951 178.162 176.117 0.158 0.000 1.104 65 I CA 0.770 62.185 61.300 0.191 0.000 1.397 65 I CB -0.643 37.475 38.000 0.196 0.000 1.072 65 I HN 0.875 nan 8.210 nan 0.000 0.417 66 G N 0.039 108.968 108.800 0.214 0.000 2.588 66 G HA2 0.114 4.074 3.960 -0.000 0.000 0.278 66 G HA3 0.114 4.074 3.960 -0.000 0.000 0.278 66 G C 1.100 176.070 174.900 0.116 0.000 1.307 66 G CA 0.300 45.498 45.100 0.164 0.000 1.016 66 G HN 0.321 nan 8.290 nan 0.000 0.503 67 S N -0.877 114.868 115.700 0.075 0.000 2.442 67 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 67 S C 2.068 176.646 174.600 -0.037 0.000 1.007 67 S CA 1.056 59.272 58.200 0.026 0.000 0.965 67 S CB -0.233 62.975 63.200 0.015 0.000 0.773 67 S HN 0.598 nan 8.310 nan 0.000 0.504 68 R N 0.183 120.641 120.500 -0.069 0.000 2.070 68 R HA 0.025 4.365 4.340 -0.000 0.000 0.233 68 R C -0.146 175.812 176.300 -0.570 0.000 1.137 68 R CA 1.257 57.155 56.100 -0.337 0.000 0.945 68 R CB -0.188 29.935 30.300 -0.295 0.000 0.845 68 R HN 0.526 nan 8.270 nan 0.000 0.430 69 Y N 0.290 120.632 120.300 0.070 0.000 2.333 69 Y HA 0.167 4.717 4.550 -0.000 0.000 0.324 69 Y C -0.857 175.082 175.900 0.065 0.000 1.033 69 Y CA -1.048 57.091 58.100 0.066 0.000 1.224 69 Y CB 1.306 39.810 38.460 0.073 0.000 1.120 69 Y HN 0.081 nan 8.280 nan 0.000 0.457 70 D N 1.962 122.460 120.400 0.163 0.000 2.890 70 D HA -0.188 4.452 4.640 -0.000 0.000 0.226 70 D C 0.526 176.890 176.300 0.108 0.000 1.207 70 D CA 0.872 54.940 54.000 0.114 0.000 0.764 70 D CB -0.035 40.832 40.800 0.111 0.000 0.948 70 D HN 0.738 nan 8.370 nan 0.000 0.404 74 V N -0.072 119.962 119.914 0.200 0.000 3.151 74 V HA 0.085 4.205 4.120 -0.000 0.000 0.241 74 V C 2.120 178.174 176.094 -0.067 0.000 1.173 74 V CA 1.357 63.697 62.300 0.066 0.000 1.154 74 V CB -0.194 31.652 31.823 0.039 0.000 0.898 74 V HN 0.467 nan 8.190 nan 0.000 0.473 75 R N 0.208 120.716 120.500 0.014 0.000 2.235 75 R HA -0.129 4.211 4.340 -0.000 0.000 0.213 75 R C 2.249 178.518 176.300 -0.051 0.000 1.059 75 R CA 1.585 57.671 56.100 -0.022 0.000 0.997 75 R CB -0.414 29.902 30.300 0.027 0.000 0.884 75 R HN 0.827 nan 8.270 nan 0.000 0.462 76 Y N 0.473 120.783 120.300 0.015 0.000 2.465 76 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 76 Y C 1.442 177.394 175.900 0.087 0.000 1.150 76 Y CA 0.857 58.953 58.100 -0.007 0.000 1.293 76 Y CB -0.544 37.911 38.460 -0.008 0.000 0.977 76 Y HN 0.019 nan 8.280 nan 0.000 0.556 77 Q N 0.899 120.371 119.800 -0.547 0.000 2.291 77 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 77 Q C 2.349 178.336 176.000 -0.022 0.000 0.970 77 Q CA 0.860 56.493 55.803 -0.283 0.000 0.876 77 Q CB -0.192 28.302 28.738 -0.407 0.000 0.935 77 Q HN 0.708 nan 8.270 nan 0.000 0.455 78 A N 0.972 123.770 122.820 -0.037 0.000 2.168 78 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 78 A C 1.013 178.616 177.584 0.032 0.000 1.152 78 A CA 0.082 52.120 52.037 0.002 0.000 0.716 78 A CB -0.374 18.616 19.000 -0.016 0.000 0.794 78 A HN 0.237 nan 8.150 nan 0.000 0.465 79 I N 1.484 122.079 120.570 0.041 0.000 2.683 79 I HA 0.049 4.219 4.170 -0.000 0.000 0.286 79 I C -2.100 174.110 176.117 0.156 0.000 1.175 79 I CA -1.514 59.763 61.300 -0.039 0.000 1.429 79 I CB 0.557 38.311 38.000 -0.411 0.000 1.371 79 I HN 0.076 nan 8.210 nan 0.000 0.569 80 P HA -0.017 nan 4.420 nan 0.000 0.268 80 P C 0.581 178.083 177.300 0.336 0.000 1.204 80 P CA -0.070 63.122 63.100 0.153 0.000 0.768 80 P CB 0.582 32.324 31.700 0.071 0.000 0.842 81 E N 2.304 122.679 120.200 0.292 0.000 2.130 81 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 81 E C 0.693 177.456 176.600 0.271 0.000 0.998 81 E CA 1.528 58.084 56.400 0.260 0.000 0.806 81 E CB 0.038 29.783 29.700 0.075 0.000 0.738 81 E HN 0.534 nan 8.360 nan 0.000 0.459 82 D N -0.350 120.160 120.400 0.184 0.000 2.325 82 D HA 0.080 4.720 4.640 -0.000 0.000 0.225 82 D C 0.047 176.418 176.300 0.117 0.000 1.096 82 D CA 0.087 54.167 54.000 0.134 0.000 0.844 82 D CB -0.181 40.669 40.800 0.083 0.000 0.925 82 D HN 0.113 nan 8.370 nan 0.000 0.513 83 A N 1.972 124.863 122.820 0.118 0.000 2.584 83 A HA 0.059 4.379 4.320 -0.000 0.000 0.239 83 A C 0.996 178.576 177.584 -0.007 0.000 1.043 83 A CA 0.373 52.399 52.037 -0.018 0.000 0.756 83 A CB 0.206 19.079 19.000 -0.212 0.000 0.963 83 A HN 0.303 nan 8.150 nan 0.000 0.511 84 D N 0.709 121.091 120.400 -0.030 0.000 2.363 84 D HA 0.235 4.875 4.640 -0.000 0.000 0.214 84 D C -0.317 175.876 176.300 -0.178 0.000 1.093 84 D CA -0.025 53.966 54.000 -0.014 0.000 0.837 84 D CB 0.002 40.851 40.800 0.081 0.000 0.948 84 D HN 0.324 nan 8.370 nan 0.000 0.507 85 F N 0.240 119.875 119.950 -0.526 0.000 2.669 85 F HA 0.456 4.983 4.527 -0.000 0.000 0.315 85 F C -2.345 173.061 175.800 -0.658 0.000 1.109 85 F CA -1.184 56.312 58.000 -0.840 0.000 1.028 85 F CB 1.063 39.188 39.000 -1.457 0.000 1.287 85 F HN -0.210 nan 8.300 nan 0.000 0.452 86 I N 5.061 124.783 120.570 -1.414 0.000 2.478 86 I HA 0.725 4.895 4.170 -0.000 0.000 0.287 86 I C -0.746 174.600 176.117 -1.285 0.000 1.042 86 I CA -0.812 59.779 61.300 -1.181 0.000 1.067 86 I CB 1.936 39.457 38.000 -0.799 0.000 1.233 86 I HN 0.817 nan 8.210 nan 0.000 0.431 87 A N 6.254 128.460 122.820 -1.024 0.000 2.318 87 A HA 0.828 5.148 4.320 -0.000 0.000 0.324 87 A C -0.804 176.602 177.584 -0.296 0.000 1.170 87 A CA -0.545 51.189 52.037 -0.505 0.000 0.810 87 A CB 1.330 20.295 19.000 -0.058 0.000 1.198 87 A HN 0.425 nan 8.150 nan 0.000 0.484 88 V N 2.924 122.588 119.914 -0.417 0.000 2.370 88 V HA 0.393 4.513 4.120 -0.000 0.000 0.283 88 V C -1.025 174.911 176.094 -0.263 0.000 1.023 88 V CA -0.210 61.784 62.300 -0.511 0.000 0.857 88 V CB 1.083 32.153 31.823 -1.255 0.000 0.985 88 V HN 0.755 nan 8.190 nan 0.000 0.443 89 F N 5.030 124.889 119.950 -0.152 0.000 2.453 89 F HA 0.824 5.351 4.527 -0.000 0.000 0.358 89 F C 0.376 176.175 175.800 -0.002 0.000 1.129 89 F CA -1.101 56.876 58.000 -0.038 0.000 1.200 89 F CB 0.764 39.804 39.000 0.067 0.000 1.431 89 F HN 0.540 nan 8.300 nan 0.000 0.503 90 G N 0.202 109.207 108.800 0.342 0.000 2.866 90 G HA2 0.541 4.501 3.960 -0.000 0.000 0.289 90 G HA3 0.541 4.501 3.960 -0.000 0.000 0.289 90 G C 0.246 175.329 174.900 0.306 0.000 1.396 90 G CA -0.287 44.965 45.100 0.252 0.000 0.848 90 G HN 1.109 nan 8.290 nan 0.000 0.515 91 G N -1.872 107.100 108.800 0.288 0.000 2.376 91 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.208 91 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.208 91 G C 1.480 176.382 174.900 0.004 0.000 1.032 91 G CA 0.910 46.162 45.100 0.253 0.000 0.641 91 G HN 1.582 nan 8.290 nan 0.000 0.503 92 V N 1.825 121.779 119.914 0.067 0.000 2.392 92 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 92 V C 2.495 178.622 176.094 0.056 0.000 1.059 92 V CA 2.986 65.321 62.300 0.058 0.000 1.051 92 V CB -0.374 31.507 31.823 0.096 0.000 0.658 92 V HN 0.535 nan 8.190 nan 0.000 0.455 93 N N 0.110 118.856 118.700 0.077 0.000 2.270 93 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 93 N C 1.406 176.869 175.510 -0.077 0.000 1.016 93 N CA 1.637 54.730 53.050 0.072 0.000 0.870 93 N CB -0.369 38.203 38.487 0.141 0.000 0.979 93 N HN 0.603 nan 8.380 nan 0.000 0.431 94 D N -0.078 120.269 120.400 -0.087 0.000 2.104 94 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 94 D C 1.781 177.706 176.300 -0.625 0.000 0.994 94 D CA 1.032 54.913 54.000 -0.198 0.000 0.830 94 D CB -0.217 40.502 40.800 -0.135 0.000 0.959 94 D HN 0.304 nan 8.370 nan 0.000 0.452 95 Y N 1.101 120.745 120.300 -1.093 0.000 2.089 95 Y HA -0.087 4.463 4.550 -0.000 0.000 0.282 95 Y C 2.369 177.843 175.900 -0.710 0.000 1.139 95 Y CA 2.014 59.357 58.100 -1.262 0.000 1.123 95 Y CB -0.755 37.122 38.460 -0.973 0.000 0.980 95 Y HN -0.036 nan 8.280 nan 0.000 0.493 96 G N -0.237 108.000 108.800 -0.938 0.000 2.534 96 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 96 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 96 G C 1.380 175.495 174.900 -1.308 0.000 1.128 96 G CA 0.320 44.444 45.100 -1.626 0.000 0.784 96 G HN 0.412 nan 8.290 nan 0.000 0.542 97 R N 0.226 120.327 120.500 -0.666 0.000 2.577 97 R HA 0.165 4.505 4.340 -0.000 0.000 0.344 97 R C -0.306 175.936 176.300 -0.096 0.000 1.037 97 R CA -0.056 55.896 56.100 -0.247 0.000 1.102 97 R CB 0.530 30.820 30.300 -0.017 0.000 1.313 97 R HN 0.066 nan 8.270 nan 0.000 0.561 98 D N 1.629 121.905 120.400 -0.207 0.000 2.716 98 D HA -0.175 4.465 4.640 -0.000 0.000 0.239 98 D C -0.403 175.933 176.300 0.060 0.000 1.125 98 D CA 0.953 54.916 54.000 -0.061 0.000 0.681 98 D CB -0.882 39.900 40.800 -0.031 0.000 1.070 98 D HN 0.282 nan 8.370 nan 0.000 0.432 99 Q N 0.699 120.544 119.800 0.075 0.000 2.297 99 Q HA 0.330 4.670 4.340 -0.000 0.000 0.267 99 Q C -2.510 173.633 176.000 0.238 0.000 1.006 99 Q CA -1.097 54.802 55.803 0.160 0.000 0.896 99 Q CB 0.923 29.779 28.738 0.197 0.000 1.186 99 Q HN -0.071 nan 8.270 nan 0.000 0.392 100 P HA -0.127 nan 4.420 nan 0.000 0.262 100 P C 0.112 177.507 177.300 0.158 0.000 1.182 100 P CA 0.349 63.572 63.100 0.204 0.000 0.761 100 P CB 0.552 32.347 31.700 0.157 0.000 0.795 101 L N 2.940 124.144 121.223 -0.033 0.000 2.056 101 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 101 L C 1.309 178.241 176.870 0.103 0.000 1.078 101 L CA 1.961 56.627 54.840 -0.292 0.000 0.749 101 L CB -0.947 40.490 42.059 -1.037 0.000 0.901 101 L HN 0.753 nan 8.230 nan 0.000 0.433 102 G N -0.326 108.542 108.800 0.113 0.000 2.645 102 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 102 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 102 G C -0.536 174.400 174.900 0.061 0.000 1.322 102 G CA 0.006 45.188 45.100 0.135 0.000 0.898 102 G HN 0.479 nan 8.290 nan 0.000 0.573 103 Q N -1.993 117.711 119.800 -0.161 0.000 2.495 103 Q HA 0.532 4.872 4.340 -0.000 0.000 0.287 103 Q C -0.941 174.533 176.000 -0.876 0.000 1.078 103 Q CA -1.009 54.471 55.803 -0.537 0.000 0.793 103 Q CB 2.191 30.789 28.738 -0.234 0.000 1.459 103 Q HN 0.733 nan 8.270 nan 0.000 0.422 104 Y N 0.735 120.326 120.300 -1.181 0.000 2.745 104 Y HA 0.215 4.765 4.550 0.000 0.000 0.335 104 Y C 1.119 176.844 175.900 -0.291 0.000 1.212 104 Y CA 2.192 59.882 58.100 -0.684 0.000 1.535 104 Y CB -0.229 37.997 38.460 -0.390 0.000 1.220 104 Y HN 0.826 nan 8.280 nan 0.000 0.531 105 G N 3.477 111.948 108.800 -0.548 0.000 2.192 105 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 105 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 105 G C -0.170 174.610 174.900 -0.199 0.000 0.999 105 G CA -0.162 44.700 45.100 -0.397 0.000 0.659 105 G HN 0.582 nan 8.290 nan 0.000 0.503 106 D N -0.833 119.483 120.400 -0.140 0.000 2.368 106 D HA 0.572 5.212 4.640 -0.000 0.000 0.240 106 D C 0.989 177.271 176.300 -0.031 0.000 1.169 106 D CA 0.181 54.148 54.000 -0.055 0.000 0.906 106 D CB 1.426 42.226 40.800 -0.001 0.000 1.187 106 D HN 0.120 nan 8.370 nan 0.000 0.435 107 C N 0.079 119.370 119.300 -0.014 0.000 3.882 107 C HA 0.140 4.600 4.460 -0.000 0.000 0.340 107 C C -0.033 174.961 174.990 0.007 0.000 1.563 107 C CA -0.223 58.790 59.018 -0.008 0.000 1.870 107 C CB -0.502 27.229 27.740 -0.015 0.000 2.795 107 C HN 0.611 nan 8.230 nan 0.000 0.692 111 T N -0.756 113.861 114.554 0.106 0.000 2.932 111 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 111 T C 0.581 175.398 174.700 0.194 0.000 1.039 111 T CA -0.792 61.401 62.100 0.155 0.000 1.024 111 T CB 1.864 70.818 68.868 0.143 0.000 1.090 111 T HN -0.018 nan 8.240 nan 0.000 0.496 112 F N 0.857 120.847 119.950 0.067 0.000 2.102 112 F HA 0.028 4.555 4.527 0.000 0.000 0.298 112 F C 1.864 177.653 175.800 -0.018 0.000 1.105 112 F CA 1.043 59.059 58.000 0.027 0.000 1.239 112 F CB -0.664 38.328 39.000 -0.014 0.000 0.991 112 F HN 0.752 nan 8.300 nan 0.000 0.474 113 Y N 0.129 120.415 120.300 -0.024 0.000 2.165 113 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 113 Y C 2.736 178.558 175.900 -0.130 0.000 1.155 113 Y CA 1.700 59.736 58.100 -0.107 0.000 1.164 113 Y CB -1.138 37.309 38.460 -0.022 0.000 0.978 113 Y HN 0.120 nan 8.280 nan 0.000 0.513 114 G N -1.055 107.796 108.800 0.086 0.000 2.403 114 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 114 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 114 G C 1.857 176.741 174.900 -0.027 0.000 1.154 114 G CA 0.784 45.897 45.100 0.023 0.000 0.784 114 G HN 0.467 nan 8.290 nan 0.000 0.538 115 A N 0.324 123.115 122.820 -0.048 0.000 1.898 115 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 115 A C 1.560 179.058 177.584 -0.143 0.000 1.181 115 A CA 0.262 52.263 52.037 -0.062 0.000 0.620 115 A CB -0.359 18.630 19.000 -0.019 0.000 0.819 115 A HN 0.337 nan 8.150 nan 0.000 0.442 120 L N 0.626 121.565 121.223 -0.473 0.000 2.046 120 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 120 L C 2.273 178.750 176.870 -0.655 0.000 1.077 120 L CA 2.274 56.699 54.840 -0.692 0.000 0.747 120 L CB -0.544 40.741 42.059 -1.290 0.000 0.896 120 L HN 0.297 nan 8.230 nan 0.000 0.432 121 T N -0.452 113.772 114.554 -0.550 0.000 2.684 121 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 121 T C 1.829 176.456 174.700 -0.122 0.000 1.036 121 T CA 1.456 63.455 62.100 -0.168 0.000 1.148 121 T CB -0.738 68.114 68.868 -0.025 0.000 0.863 121 T HN 0.573 nan 8.240 nan 0.000 0.436 122 G N 1.430 110.092 108.800 -0.230 0.000 2.491 122 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 122 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 122 G C 1.509 176.385 174.900 -0.040 0.000 1.180 122 G CA 0.756 45.731 45.100 -0.209 0.000 0.774 122 G HN 0.454 nan 8.290 nan 0.000 0.562 123 L N -0.175 120.957 121.223 -0.152 0.000 2.046 123 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 123 L C 3.190 180.212 176.870 0.253 0.000 1.077 123 L CA 1.042 55.983 54.840 0.168 0.000 0.747 123 L CB -0.336 41.699 42.059 -0.039 0.000 0.896 123 L HN 0.187 nan 8.230 nan 0.000 0.432 124 Q N -0.783 119.073 119.800 0.093 0.000 2.187 124 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 124 Q C 2.250 178.312 176.000 0.102 0.000 0.957 124 Q CA 1.518 57.394 55.803 0.122 0.000 0.857 124 Q CB -0.324 28.493 28.738 0.132 0.000 0.929 124 Q HN 0.466 nan 8.270 nan 0.000 0.453 125 T N 1.988 116.583 114.554 0.069 0.000 2.708 125 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 125 T C 1.542 176.213 174.700 -0.049 0.000 1.037 125 T CA 1.288 63.401 62.100 0.022 0.000 1.146 125 T CB -0.044 68.836 68.868 0.021 0.000 0.865 125 T HN 0.293 nan 8.240 nan 0.000 0.435 126 N N -0.579 118.060 118.700 -0.101 0.000 2.402 126 N HA -0.006 4.734 4.740 -0.000 0.000 0.174 126 N C 0.232 175.350 175.510 -0.652 0.000 1.027 126 N CA 0.611 53.367 53.050 -0.490 0.000 0.891 126 N CB 0.333 38.280 38.487 -0.900 0.000 1.016 126 N HN 0.487 nan 8.380 nan 0.000 0.439 127 W N 2.492 123.801 121.300 0.015 0.000 1.689 127 W HA 0.306 4.966 4.660 0.000 0.000 0.294 127 W C -1.830 174.694 176.519 0.008 0.000 0.824 127 W CA -1.220 56.126 57.345 0.001 0.000 2.398 127 W CB 0.670 30.116 29.460 -0.023 0.000 2.375 127 W HN 0.009 nan 8.180 nan 0.000 0.478 128 P HA -0.143 nan 4.420 nan 0.000 0.220 128 P C 1.512 178.882 177.300 0.117 0.000 1.148 128 P CA 1.957 65.121 63.100 0.108 0.000 0.803 128 P CB -0.026 31.706 31.700 0.054 0.000 0.782 129 T N -3.927 110.698 114.554 0.117 0.000 3.069 129 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 129 T C 0.526 175.303 174.700 0.128 0.000 1.053 129 T CA -0.254 61.913 62.100 0.111 0.000 0.964 129 T CB -0.578 68.343 68.868 0.088 0.000 1.005 129 T HN -0.220 nan 8.240 nan 0.000 0.532 130 V N 3.859 123.860 119.914 0.145 0.000 2.439 130 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 130 V C -2.266 173.869 176.094 0.069 0.000 1.039 130 V CA -2.251 60.107 62.300 0.097 0.000 0.913 130 V CB 1.228 33.111 31.823 0.102 0.000 0.983 130 V HN 0.256 nan 8.190 nan 0.000 0.460 131 P HA 0.324 nan 4.420 nan 0.000 0.269 131 P C -0.902 176.362 177.300 -0.059 0.000 1.209 131 P CA -0.286 62.867 63.100 0.087 0.000 0.776 131 P CB 0.366 32.004 31.700 -0.104 0.000 0.876 132 K N 1.698 122.149 120.400 0.085 0.000 2.575 132 K HA 0.774 5.094 4.320 -0.000 0.000 0.279 132 K C -1.478 175.215 176.600 0.156 0.000 0.969 132 K CA -1.132 55.083 56.287 -0.120 0.000 0.868 132 K CB 1.369 33.769 32.500 -0.166 0.000 1.457 132 K HN 0.358 nan 8.250 nan 0.000 0.426 133 L N -2.217 119.037 121.223 0.053 0.000 2.518 133 L HA 0.678 5.018 4.340 -0.000 0.000 0.257 133 L C -1.570 175.410 176.870 0.184 0.000 0.980 133 L CA -0.960 54.036 54.840 0.260 0.000 0.837 133 L CB 1.391 43.697 42.059 0.412 0.000 1.410 133 L HN 0.554 nan 8.230 nan 0.000 0.410 134 F N 2.044 122.009 119.950 0.026 0.000 2.404 134 F HA 0.710 5.237 4.527 -0.000 0.000 0.339 134 F C 0.037 175.831 175.800 -0.010 0.000 1.105 134 F CA -0.438 57.562 58.000 0.000 0.000 1.087 134 F CB 1.673 40.657 39.000 -0.027 0.000 1.143 134 F HN 0.332 nan 8.300 nan 0.000 0.491 135 I N 2.285 122.820 120.570 -0.060 0.000 2.406 135 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 135 I C -0.206 175.766 176.117 -0.242 0.000 0.999 135 I CA -0.439 60.656 61.300 -0.341 0.000 1.124 135 I CB 1.753 39.227 38.000 -0.876 0.000 1.289 135 I HN 0.365 nan 8.210 nan 0.000 0.441 136 S N 3.913 119.552 115.700 -0.102 0.000 2.508 136 S HA 0.673 5.143 4.470 -0.000 0.000 0.284 136 S C 0.171 174.787 174.600 0.027 0.000 1.192 136 S CA -0.599 57.651 58.200 0.083 0.000 1.070 136 S CB 1.490 64.847 63.200 0.261 0.000 1.004 136 S HN 0.689 nan 8.310 nan 0.000 0.493 137 A N 3.427 126.364 122.820 0.195 0.000 2.406 137 A HA 0.426 4.746 4.320 -0.000 0.000 0.243 137 A C 0.315 177.957 177.584 0.096 0.000 1.082 137 A CA -0.311 51.863 52.037 0.228 0.000 0.786 137 A CB -0.173 18.959 19.000 0.220 0.000 1.029 137 A HN 0.839 nan 8.150 nan 0.000 0.495 138 I N 1.605 122.158 120.570 -0.028 0.000 2.813 138 I HA -0.044 4.126 4.170 -0.000 0.000 0.287 138 I C 1.028 177.050 176.117 -0.158 0.000 1.196 138 I CA 0.012 61.172 61.300 -0.235 0.000 1.421 138 I CB 0.213 37.850 38.000 -0.605 0.000 1.365 138 I HN 0.652 nan 8.210 nan 0.000 0.591 139 H N 6.505 125.356 119.070 -0.365 0.000 3.046 139 H HA 0.131 4.687 4.556 -0.000 0.000 0.303 139 H C -0.311 174.933 175.328 -0.140 0.000 1.002 139 H CA -0.135 55.757 56.048 -0.261 0.000 1.460 139 H CB 0.269 29.747 29.762 -0.473 0.000 1.493 139 H HN 0.433 nan 8.280 nan 0.000 0.559 140 I N 2.469 123.213 120.570 0.290 0.000 2.713 140 I HA 0.536 4.706 4.170 -0.000 0.000 0.300 140 I C 0.836 177.190 176.117 0.395 0.000 1.009 140 I CA -0.643 60.865 61.300 0.346 0.000 1.305 140 I CB 1.233 39.416 38.000 0.306 0.000 1.430 140 I HN 0.459 nan 8.210 nan 0.000 0.546 141 G N 2.302 111.306 108.800 0.340 0.000 2.509 141 G HA2 0.360 4.320 3.960 -0.000 0.000 0.269 141 G HA3 0.360 4.320 3.960 -0.000 0.000 0.269 141 G C 0.139 175.190 174.900 0.251 0.000 1.416 141 G CA -0.569 44.681 45.100 0.249 0.000 1.052 141 G HN 0.691 nan 8.290 nan 0.000 0.542 142 S N -0.681 115.136 115.700 0.195 0.000 2.629 142 S HA 0.145 4.615 4.470 -0.000 0.000 0.236 142 S C 0.799 175.498 174.600 0.165 0.000 1.010 142 S CA -0.273 58.044 58.200 0.195 0.000 0.981 142 S CB 0.405 63.697 63.200 0.153 0.000 0.919 142 S HN 0.517 nan 8.310 nan 0.000 0.514 143 D N 0.566 121.056 120.400 0.149 0.000 2.340 143 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 143 D C 1.115 177.487 176.300 0.121 0.000 1.039 143 D CA 0.226 54.289 54.000 0.104 0.000 0.866 143 D CB 0.086 40.927 40.800 0.069 0.000 0.913 143 D HN 0.326 nan 8.370 nan 0.000 0.523 144 F N 1.534 121.496 119.950 0.021 0.000 2.098 144 F HA 0.155 4.682 4.527 -0.000 0.000 0.294 144 F C 1.324 177.121 175.800 -0.005 0.000 1.107 144 F CA 1.628 59.605 58.000 -0.038 0.000 1.234 144 F CB 0.145 39.041 39.000 -0.173 0.000 1.002 144 F HN 0.041 nan 8.300 nan 0.000 0.472 145 G N -1.620 107.218 108.800 0.065 0.000 2.361 145 G HA2 0.431 4.391 3.960 -0.000 0.000 0.331 145 G HA3 0.431 4.391 3.960 -0.000 0.000 0.331 145 G C 0.129 175.159 174.900 0.217 0.000 1.324 145 G CA -0.344 44.754 45.100 -0.004 0.000 0.984 145 G HN 1.156 nan 8.290 nan 0.000 0.586 146 G N -0.412 108.462 108.800 0.122 0.000 2.614 146 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.303 146 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.303 146 G C 1.393 176.348 174.900 0.092 0.000 1.270 146 G CA 1.199 46.379 45.100 0.133 0.000 0.988 146 G HN 2.046 nan 8.290 nan 0.000 0.551 147 S N 0.597 116.284 115.700 -0.021 0.000 2.605 147 S HA 0.315 4.785 4.470 -0.000 0.000 0.217 147 S C 0.513 174.925 174.600 -0.314 0.000 0.958 147 S CA 0.013 58.094 58.200 -0.198 0.000 0.919 147 S CB -0.071 62.932 63.200 -0.329 0.000 0.780 147 S HN 0.389 nan 8.310 nan 0.000 0.507 148 F N 2.855 122.796 119.950 -0.014 0.000 2.662 148 F HA 0.262 4.789 4.527 -0.000 0.000 0.343 148 F C 0.991 176.886 175.800 0.158 0.000 1.302 148 F CA -0.175 57.874 58.000 0.082 0.000 1.142 148 F CB -0.203 38.917 39.000 0.200 0.000 1.524 148 F HN 0.001 nan 8.300 nan 0.000 0.668 149 S N 1.127 116.996 115.700 0.281 0.000 2.607 149 S HA 0.730 5.200 4.470 -0.000 0.000 0.303 149 S C 0.864 175.697 174.600 0.387 0.000 1.086 149 S CA -0.276 58.095 58.200 0.285 0.000 0.995 149 S CB 1.590 64.901 63.200 0.185 0.000 1.084 149 S HN 0.509 nan 8.310 nan 0.000 0.507 150 A N 2.806 125.810 122.820 0.307 0.000 2.169 150 A HA 0.245 4.565 4.320 -0.000 0.000 0.212 150 A C 1.198 178.988 177.584 0.342 0.000 1.153 150 A CA 0.785 53.029 52.037 0.345 0.000 0.756 150 A CB -0.371 18.760 19.000 0.218 0.000 0.813 150 A HN 0.622 nan 8.150 nan 0.000 0.471 151 V N -0.938 119.139 119.914 0.272 0.000 2.988 151 V HA 0.191 4.311 4.120 -0.000 0.000 0.223 151 V C 1.107 177.354 176.094 0.256 0.000 1.144 151 V CA 1.442 63.875 62.300 0.222 0.000 1.242 151 V CB -0.261 31.654 31.823 0.152 0.000 1.073 151 V HN 0.601 nan 8.190 nan 0.000 0.508 152 T N -0.503 114.200 114.554 0.249 0.000 2.883 152 T HA 0.420 4.770 4.350 -0.000 0.000 0.301 152 T C -0.670 174.110 174.700 0.134 0.000 1.158 152 T CA -0.604 61.657 62.100 0.268 0.000 1.007 152 T CB 1.935 70.896 68.868 0.155 0.000 1.186 152 T HN 0.643 nan 8.240 nan 0.000 0.499 153 N N -0.177 118.535 118.700 0.020 0.000 2.366 153 N HA 0.397 5.137 4.740 -0.000 0.000 0.277 153 N C 1.640 177.082 175.510 -0.114 0.000 1.275 153 N CA -0.731 52.152 53.050 -0.279 0.000 0.964 153 N CB 0.430 38.520 38.487 -0.662 0.000 1.167 153 N HN 0.789 nan 8.380 nan 0.000 0.568 154 G N -0.456 108.262 108.800 -0.136 0.000 2.501 154 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.220 154 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.220 154 G C 1.131 176.005 174.900 -0.045 0.000 1.114 154 G CA 0.511 45.570 45.100 -0.069 0.000 0.757 154 G HN 0.497 nan 8.290 nan 0.000 0.559 155 L N -0.483 120.720 121.223 -0.034 0.000 2.640 155 L HA 0.327 4.667 4.340 -0.000 0.000 0.230 155 L C 1.894 178.612 176.870 -0.254 0.000 1.123 155 L CA 0.377 55.174 54.840 -0.072 0.000 0.900 155 L CB 0.352 42.456 42.059 0.075 0.000 1.146 155 L HN 0.298 nan 8.230 nan 0.000 0.484 156 G N -0.936 107.766 108.800 -0.162 0.000 2.157 156 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 156 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 156 G C -0.143 174.661 174.900 -0.160 0.000 0.979 156 G CA -0.369 44.624 45.100 -0.178 0.000 0.650 156 G HN 0.200 nan 8.290 nan 0.000 0.529 157 Y N 0.867 121.250 120.300 0.139 0.000 2.320 157 Y HA 0.677 5.227 4.550 -0.000 0.000 0.324 157 Y C 1.373 177.458 175.900 0.309 0.000 1.190 157 Y CA -0.874 57.348 58.100 0.202 0.000 1.215 157 Y CB 0.745 39.373 38.460 0.280 0.000 1.221 157 Y HN 0.135 nan 8.280 nan 0.000 0.486 158 R N 0.882 121.618 120.500 0.394 0.000 2.560 158 R HA 0.108 4.448 4.340 -0.000 0.000 0.270 158 R C 1.198 177.531 176.300 0.054 0.000 1.074 158 R CA -0.607 55.631 56.100 0.230 0.000 1.140 158 R CB 0.650 31.016 30.300 0.110 0.000 1.073 158 R HN 0.795 nan 8.270 nan 0.000 0.527 159 Q N 1.066 120.549 119.800 -0.528 0.000 2.135 159 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 159 Q C 1.562 177.264 176.000 -0.497 0.000 0.981 159 Q CA 2.277 57.521 55.803 -0.932 0.000 0.856 159 Q CB 0.074 28.148 28.738 -1.107 0.000 0.902 159 Q HN 0.770 nan 8.270 nan 0.000 0.425 160 S N -0.060 115.372 115.700 -0.447 0.000 2.474 160 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 160 S C 1.179 175.631 174.600 -0.247 0.000 0.997 160 S CA 1.122 59.029 58.200 -0.488 0.000 0.949 160 S CB -0.119 62.901 63.200 -0.300 0.000 0.766 160 S HN 0.377 nan 8.310 nan 0.000 0.517 161 D N 0.898 121.222 120.400 -0.126 0.000 2.117 161 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 161 D C 1.541 177.672 176.300 -0.281 0.000 0.982 161 D CA 1.204 55.116 54.000 -0.147 0.000 0.828 161 D CB -0.375 40.355 40.800 -0.117 0.000 0.967 161 D HN 0.520 nan 8.370 nan 0.000 0.464 162 Y N 1.126 121.239 120.300 -0.312 0.000 2.200 162 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 162 Y C 2.477 178.258 175.900 -0.199 0.000 1.137 162 Y CA 1.075 58.935 58.100 -0.400 0.000 1.163 162 Y CB -0.344 37.728 38.460 -0.648 0.000 0.988 162 Y HN -0.061 nan 8.280 nan 0.000 0.518 163 E N 0.731 120.853 120.200 -0.129 0.000 2.085 163 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 163 E C 2.195 178.729 176.600 -0.109 0.000 0.994 163 E CA 1.560 57.866 56.400 -0.157 0.000 0.801 163 E CB -0.425 29.006 29.700 -0.448 0.000 0.743 163 E HN 0.315 nan 8.360 nan 0.000 0.453 164 A N 0.672 123.413 122.820 -0.132 0.000 1.969 164 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 164 A C 2.430 179.956 177.584 -0.097 0.000 1.169 164 A CA 1.806 53.792 52.037 -0.085 0.000 0.635 164 A CB -0.916 18.046 19.000 -0.063 0.000 0.810 164 A HN 0.427 nan 8.150 nan 0.000 0.445 165 A N 0.232 122.948 122.820 -0.174 0.000 1.877 165 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 165 A C 2.095 179.500 177.584 -0.298 0.000 1.186 165 A CA 1.497 53.286 52.037 -0.413 0.000 0.620 165 A CB -0.611 17.941 19.000 -0.748 0.000 0.822 165 A HN 0.493 nan 8.150 nan 0.000 0.443 166 I N -0.134 120.322 120.570 -0.190 0.000 2.163 166 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 166 I C 3.012 178.848 176.117 -0.470 0.000 1.085 166 I CA 1.102 62.194 61.300 -0.346 0.000 1.347 166 I CB -0.481 37.350 38.000 -0.281 0.000 1.044 166 I HN 0.368 nan 8.210 nan 0.000 0.408 167 A N 0.244 122.853 122.820 -0.351 0.000 1.873 167 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 167 A C 1.581 179.106 177.584 -0.099 0.000 1.193 167 A CA 1.304 53.249 52.037 -0.154 0.000 0.629 167 A CB -0.777 18.238 19.000 0.025 0.000 0.826 167 A HN 0.463 nan 8.150 nan 0.000 0.447 171 A N 2.262 125.086 122.820 0.007 0.000 1.908 171 A HA -0.052 4.267 4.320 -0.000 0.000 0.218 171 A C 1.928 179.533 177.584 0.035 0.000 1.181 171 A CA 2.099 54.158 52.037 0.037 0.000 0.627 171 A CB -0.991 18.024 19.000 0.025 0.000 0.818 171 A HN 0.567 nan 8.150 nan 0.000 0.445 172 D N -1.734 118.689 120.400 0.037 0.000 2.309 172 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 172 D C 0.525 176.643 176.300 -0.303 0.000 0.968 172 D CA 1.126 55.064 54.000 -0.103 0.000 0.882 172 D CB -0.159 40.570 40.800 -0.119 0.000 0.918 172 D HN 0.690 nan 8.370 nan 0.000 0.503 173 Y N -0.820 119.462 120.300 -0.030 0.000 2.531 173 Y HA 0.315 4.865 4.550 -0.000 0.000 0.249 173 Y C 1.733 177.632 175.900 -0.001 0.000 1.168 173 Y CA -0.056 58.029 58.100 -0.025 0.000 1.226 173 Y CB 0.775 39.203 38.460 -0.053 0.000 1.177 173 Y HN -0.059 nan 8.280 nan 0.000 0.527 174 G N 0.688 109.552 108.800 0.106 0.000 2.168 174 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 174 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 174 G C -0.160 174.813 174.900 0.122 0.000 0.997 174 G CA 0.354 45.509 45.100 0.093 0.000 0.708 174 G HN 0.139 nan 8.290 nan 0.000 0.520 175 V N 2.212 122.202 119.914 0.127 0.000 2.408 175 V HA 0.346 4.466 4.120 -0.000 0.000 0.267 175 V C -1.254 174.947 176.094 0.179 0.000 1.047 175 V CA -1.456 60.933 62.300 0.148 0.000 0.937 175 V CB 1.220 33.099 31.823 0.093 0.000 0.999 175 V HN 0.155 nan 8.190 nan 0.000 0.472 176 P HA 0.027 nan 4.420 nan 0.000 0.265 176 P C -0.530 176.979 177.300 0.349 0.000 1.187 176 P CA 0.329 63.624 63.100 0.326 0.000 0.766 176 P CB 0.206 32.146 31.700 0.400 0.000 0.820 177 H N 2.768 121.937 119.070 0.166 0.000 2.646 177 H HA 0.386 4.942 4.556 -0.000 0.000 0.328 177 H C -1.228 173.917 175.328 -0.305 0.000 0.998 177 H CA -1.131 54.914 56.048 -0.005 0.000 1.225 177 H CB 0.998 30.761 29.762 0.003 0.000 1.457 177 H HN 0.202 nan 8.280 nan 0.000 0.505 178 L N 5.271 126.068 121.223 -0.711 0.000 2.259 178 L HA 0.211 4.551 4.340 -0.000 0.000 0.288 178 L C -0.277 176.126 176.870 -0.779 0.000 1.051 178 L CA 0.036 54.205 54.840 -1.118 0.000 0.824 178 L CB 1.080 42.445 42.059 -1.155 0.000 1.206 178 L HN 0.478 nan 8.230 nan 0.000 0.429 179 S N 5.234 120.476 115.700 -0.764 0.000 2.409 179 S HA 0.294 4.764 4.470 -0.000 0.000 0.308 179 S C 1.255 175.712 174.600 -0.239 0.000 1.080 179 S CA -0.551 57.375 58.200 -0.458 0.000 1.081 179 S CB -0.006 62.984 63.200 -0.349 0.000 1.009 179 S HN 0.786 nan 8.310 nan 0.000 0.502 180 L N 4.486 125.585 121.223 -0.207 0.000 2.217 180 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 180 L C 1.989 178.797 176.870 -0.103 0.000 1.107 180 L CA 1.004 55.739 54.840 -0.175 0.000 0.783 180 L CB -0.552 41.383 42.059 -0.207 0.000 0.919 180 L HN 0.741 nan 8.230 nan 0.000 0.442 181 Y N 1.221 121.428 120.300 -0.156 0.000 2.069 181 Y HA -0.354 4.195 4.550 -0.000 0.000 0.278 181 Y C 2.820 178.663 175.900 -0.096 0.000 1.175 181 Y CA 1.896 59.924 58.100 -0.119 0.000 1.134 181 Y CB -0.076 38.325 38.460 -0.098 0.000 0.965 181 Y HN -0.005 nan 8.280 nan 0.000 0.498 182 R N -0.791 119.770 120.500 0.101 0.000 2.075 182 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 182 R C 1.100 177.373 176.300 -0.045 0.000 1.114 182 R CA 1.483 57.608 56.100 0.042 0.000 0.972 182 R CB -0.013 30.321 30.300 0.055 0.000 0.869 182 R HN 0.326 nan 8.270 nan 0.000 0.437 183 D N -1.151 119.207 120.400 -0.070 0.000 2.469 183 D HA 0.173 4.813 4.640 -0.000 0.000 0.213 183 D C 0.948 177.196 176.300 -0.086 0.000 1.135 183 D CA 0.098 54.061 54.000 -0.061 0.000 0.834 183 D CB 0.910 41.687 40.800 -0.040 0.000 1.009 183 D HN 0.107 nan 8.370 nan 0.000 0.507 184 A N 0.655 123.395 122.820 -0.134 0.000 2.121 184 A HA 0.390 4.710 4.320 -0.000 0.000 0.218 184 A C 1.350 178.832 177.584 -0.170 0.000 1.154 184 A CA 1.340 53.279 52.037 -0.163 0.000 0.679 184 A CB -0.305 18.562 19.000 -0.221 0.000 0.795 184 A HN 0.307 nan 8.150 nan 0.000 0.458 188 F N 2.457 122.390 119.950 -0.029 0.000 2.797 188 F HA 0.399 4.926 4.527 -0.000 0.000 0.302 188 F C 2.305 178.101 175.800 -0.006 0.000 1.130 188 F CA 0.147 58.152 58.000 0.009 0.000 1.387 188 F CB -0.755 38.268 39.000 0.039 0.000 1.107 188 F HN 0.763 nan 8.300 nan 0.000 0.577 189 A N -0.303 122.555 122.820 0.065 0.000 2.119 189 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 189 A C 1.090 178.663 177.584 -0.018 0.000 1.152 189 A CA 0.558 52.579 52.037 -0.028 0.000 0.708 189 A CB -0.425 18.407 19.000 -0.280 0.000 0.805 189 A HN 0.028 nan 8.150 nan 0.000 0.460 190 I N 0.519 121.090 120.570 0.001 0.000 2.297 190 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 190 I C -1.881 174.272 176.117 0.060 0.000 1.033 190 I CA -2.226 59.085 61.300 0.018 0.000 1.253 190 I CB 0.790 38.793 38.000 0.006 0.000 1.396 190 I HN -0.034 nan 8.210 nan 0.000 0.476 191 P HA -0.177 nan 4.420 nan 0.000 0.216 191 P C 1.583 178.901 177.300 0.030 0.000 1.153 191 P CA 1.585 64.705 63.100 0.033 0.000 0.858 191 P CB 0.408 32.120 31.700 0.019 0.000 0.789 192 A N -0.538 122.301 122.820 0.032 0.000 1.940 192 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 192 A C 2.212 179.830 177.584 0.057 0.000 1.176 192 A CA 1.761 53.816 52.037 0.029 0.000 0.631 192 A CB -1.179 17.838 19.000 0.029 0.000 0.814 192 A HN 0.250 nan 8.150 nan 0.000 0.446 193 Q N -1.419 118.452 119.800 0.119 0.000 2.250 193 Q HA 0.157 4.497 4.340 -0.000 0.000 0.200 193 Q C 2.391 178.552 176.000 0.268 0.000 0.941 193 Q CA 0.698 56.652 55.803 0.252 0.000 0.872 193 Q CB -0.178 28.731 28.738 0.286 0.000 0.965 193 Q HN 0.664 nan 8.270 nan 0.000 0.480 194 A N 1.211 124.127 122.820 0.160 0.000 1.933 194 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 194 A C 2.242 179.759 177.584 -0.112 0.000 1.175 194 A CA 1.588 53.611 52.037 -0.024 0.000 0.628 194 A CB -0.609 18.384 19.000 -0.011 0.000 0.814 194 A HN 0.369 nan 8.150 nan 0.000 0.444 195 A N -0.534 122.251 122.820 -0.059 0.000 2.015 195 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 195 A C 2.029 179.533 177.584 -0.133 0.000 1.163 195 A CA 1.422 53.407 52.037 -0.086 0.000 0.646 195 A CB -0.430 18.535 19.000 -0.059 0.000 0.806 195 A HN 0.516 nan 8.150 nan 0.000 0.448 196 I N -3.139 117.327 120.570 -0.173 0.000 2.628 196 I HA -0.047 4.123 4.170 -0.000 0.000 0.255 196 I C 1.599 177.451 176.117 -0.442 0.000 1.119 196 I CA 0.941 62.019 61.300 -0.370 0.000 1.448 196 I CB 0.034 37.691 38.000 -0.573 0.000 1.133 196 I HN 0.339 nan 8.210 nan 0.000 0.438 197 Y N 0.412 120.688 120.300 -0.039 0.000 2.445 197 Y HA 0.207 4.757 4.550 -0.000 0.000 0.247 197 Y C 1.248 177.029 175.900 -0.198 0.000 1.129 197 Y CA -0.509 57.590 58.100 -0.003 0.000 1.251 197 Y CB 0.337 38.932 38.460 0.225 0.000 1.176 197 Y HN 0.004 nan 8.280 nan 0.000 0.522 198 S N -1.619 113.871 115.700 -0.350 0.000 2.600 198 S HA 0.458 4.928 4.470 -0.000 0.000 0.300 198 S C 0.538 174.977 174.600 -0.269 0.000 1.087 198 S CA -0.571 57.291 58.200 -0.564 0.000 0.965 198 S CB 1.852 64.257 63.200 -1.325 0.000 1.089 198 S HN -0.134 nan 8.310 nan 0.000 0.496 199 V N 1.128 120.941 119.914 -0.169 0.000 2.488 199 V HA 0.063 4.183 4.120 -0.000 0.000 0.246 199 V C 0.811 176.871 176.094 -0.058 0.000 1.046 199 V CA 1.913 64.167 62.300 -0.076 0.000 1.053 199 V CB -0.869 30.944 31.823 -0.017 0.000 0.679 199 V HN 1.034 nan 8.190 nan 0.000 0.458 200 D N -2.394 117.969 120.400 -0.062 0.000 2.640 200 D HA 0.063 4.702 4.640 -0.000 0.000 0.282 200 D C 0.755 177.057 176.300 0.002 0.000 1.558 200 D CA 0.913 54.929 54.000 0.027 0.000 0.820 200 D CB -0.533 40.387 40.800 0.200 0.000 1.243 200 D HN 0.442 nan 8.370 nan 0.000 0.456 201 T N -2.409 112.054 114.554 -0.152 0.000 6.386 201 T HA -0.349 4.001 4.350 -0.000 0.000 0.278 201 T C 0.449 175.185 174.700 0.060 0.000 2.163 201 T CA 1.637 63.682 62.100 -0.092 0.000 3.541 201 T CB -1.994 66.918 68.868 0.074 0.000 1.383 201 T HN 0.362 nan 8.240 nan 0.000 1.186 202 L N -0.279 120.892 121.223 -0.087 0.000 2.691 202 L HA 0.560 4.900 4.340 -0.000 0.000 0.185 202 L C 0.467 177.188 176.870 -0.250 0.000 1.081 202 L CA 0.443 55.162 54.840 -0.201 0.000 0.865 202 L CB 0.481 42.130 42.059 -0.684 0.000 1.370 202 L HN 0.517 nan 8.230 nan 0.000 0.488 203 H N 1.620 120.612 119.070 -0.130 0.000 2.562 203 H HA 0.422 4.978 4.556 -0.000 0.000 0.314 203 H C -2.332 172.959 175.328 -0.061 0.000 1.079 203 H CA -2.122 53.882 56.048 -0.074 0.000 1.349 203 H CB 0.454 30.153 29.762 -0.104 0.000 1.432 203 H HN 0.117 nan 8.280 nan 0.000 0.479 204 P HA -0.037 nan 4.420 nan 0.000 0.268 204 P C -0.197 177.144 177.300 0.069 0.000 1.205 204 P CA -0.172 62.960 63.100 0.054 0.000 0.771 204 P CB 0.705 32.316 31.700 -0.147 0.000 0.858 205 N N 1.692 120.425 118.700 0.055 0.000 2.443 205 N HA 0.091 4.831 4.740 -0.000 0.000 0.294 205 N C 0.670 176.276 175.510 0.161 0.000 1.289 205 N CA -0.638 52.456 53.050 0.073 0.000 0.966 205 N CB 0.121 38.604 38.487 -0.007 0.000 1.122 205 N HN 0.112 nan 8.380 nan 0.000 0.569 206 N N -0.219 118.525 118.700 0.073 0.000 2.120 206 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 206 N C 1.695 177.267 175.510 0.103 0.000 1.024 206 N CA 1.579 54.664 53.050 0.059 0.000 0.852 206 N CB -0.771 37.701 38.487 -0.026 0.000 1.003 206 N HN 0.648 nan 8.380 nan 0.000 0.424 207 A N 0.098 122.976 122.820 0.096 0.000 1.933 207 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 207 A C 2.341 180.098 177.584 0.289 0.000 1.175 207 A CA 1.845 53.976 52.037 0.157 0.000 0.628 207 A CB -1.180 17.867 19.000 0.079 0.000 0.814 207 A HN 0.362 nan 8.150 nan 0.000 0.444 208 G N -1.528 107.453 108.800 0.302 0.000 2.418 208 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 208 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 208 G C 1.520 176.467 174.900 0.078 0.000 1.158 208 G CA 1.022 46.265 45.100 0.239 0.000 0.771 208 G HN 0.682 nan 8.290 nan 0.000 0.545 209 H N 0.427 119.565 119.070 0.113 0.000 2.423 209 H HA 0.053 4.609 4.556 -0.000 0.000 0.297 209 H C 2.841 178.211 175.328 0.070 0.000 1.075 209 H CA 1.007 57.113 56.048 0.097 0.000 1.342 209 H CB 0.115 29.900 29.762 0.039 0.000 1.395 209 H HN 0.312 nan 8.280 nan 0.000 0.530 210 R N 0.176 120.773 120.500 0.162 0.000 2.081 210 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 210 R C 2.460 178.804 176.300 0.074 0.000 1.131 210 R CA 1.185 57.341 56.100 0.094 0.000 0.960 210 R CB -0.229 30.118 30.300 0.079 0.000 0.856 210 R HN 0.077 nan 8.270 nan 0.000 0.436 211 V N 1.514 121.466 119.914 0.063 0.000 2.295 211 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 211 V C 2.306 178.395 176.094 -0.010 0.000 1.049 211 V CA 1.769 64.067 62.300 -0.003 0.000 1.024 211 V CB -0.424 31.334 31.823 -0.109 0.000 0.648 211 V HN 0.273 nan 8.190 nan 0.000 0.447 212 I N 0.700 121.266 120.570 -0.006 0.000 2.194 212 I HA -0.309 3.861 4.170 -0.000 0.000 0.246 212 I C 2.686 178.834 176.117 0.052 0.000 1.093 212 I CA 1.672 62.962 61.300 -0.017 0.000 1.355 212 I CB -0.671 37.304 38.000 -0.041 0.000 1.046 212 I HN 0.311 nan 8.210 nan 0.000 0.413 213 A N 0.699 123.586 122.820 0.112 0.000 1.908 213 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 213 A C 2.387 180.017 177.584 0.078 0.000 1.181 213 A CA 1.728 53.828 52.037 0.105 0.000 0.627 213 A CB -0.561 18.467 19.000 0.047 0.000 0.818 213 A HN 0.306 nan 8.150 nan 0.000 0.445 214 R N -0.416 120.117 120.500 0.056 0.000 2.066 214 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 214 R C 2.143 178.496 176.300 0.087 0.000 1.131 214 R CA 1.492 57.627 56.100 0.058 0.000 0.955 214 R CB -0.125 30.199 30.300 0.040 0.000 0.851 214 R HN 0.299 nan 8.270 nan 0.000 0.432 215 K N 0.695 121.133 120.400 0.064 0.000 2.057 215 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 215 K C 2.067 178.754 176.600 0.145 0.000 1.049 215 K CA 0.999 57.330 56.287 0.073 0.000 0.931 215 K CB -0.495 31.999 32.500 -0.010 0.000 0.714 215 K HN 0.252 nan 8.250 nan 0.000 0.440 216 L N 1.042 122.349 121.223 0.141 0.000 2.017 216 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 216 L C 2.673 179.752 176.870 0.349 0.000 1.073 216 L CA 1.555 56.544 54.840 0.248 0.000 0.745 216 L CB -0.233 41.998 42.059 0.287 0.000 0.894 216 L HN 0.203 nan 8.230 nan 0.000 0.432 217 Q N -0.238 119.732 119.800 0.283 0.000 2.084 217 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 217 Q C 2.157 178.336 176.000 0.299 0.000 0.978 217 Q CA 2.384 58.366 55.803 0.298 0.000 0.844 217 Q CB -0.142 28.701 28.738 0.176 0.000 0.898 217 Q HN 0.412 nan 8.270 nan 0.000 0.426 218 S N -0.221 115.633 115.700 0.257 0.000 2.353 218 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 218 S C 1.550 176.323 174.600 0.289 0.000 1.035 218 S CA 1.256 59.603 58.200 0.245 0.000 1.025 218 S CB -0.676 62.643 63.200 0.198 0.000 0.902 218 S HN 0.531 nan 8.310 nan 0.000 0.440 219 F N 1.811 121.874 119.950 0.187 0.000 2.126 219 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 219 F C 1.859 177.854 175.800 0.325 0.000 1.096 219 F CA 0.993 59.116 58.000 0.205 0.000 1.255 219 F CB -0.229 38.825 39.000 0.089 0.000 0.997 219 F HN 0.085 nan 8.300 nan 0.000 0.479 220 L N 0.413 121.923 121.223 0.478 0.000 2.083 220 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 220 L C 1.947 179.031 176.870 0.357 0.000 1.083 220 L CA 1.741 56.867 54.840 0.477 0.000 0.752 220 L CB -1.280 41.001 42.059 0.370 0.000 0.899 220 L HN 0.113 nan 8.230 nan 0.000 0.433 221 D N -1.483 119.070 120.400 0.255 0.000 2.224 221 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 221 D C 2.167 178.519 176.300 0.086 0.000 0.965 221 D CA 1.278 55.376 54.000 0.163 0.000 0.852 221 D CB 0.065 40.965 40.800 0.166 0.000 0.947 221 D HN 0.431 nan 8.370 nan 0.000 0.494 222 S N -1.317 114.424 115.700 0.069 0.000 2.535 222 S HA 0.032 4.502 4.470 -0.000 0.000 0.214 222 S C 1.134 175.564 174.600 -0.283 0.000 0.980 222 S CA 0.038 58.192 58.200 -0.076 0.000 0.907 222 S CB -0.044 63.113 63.200 -0.072 0.000 0.790 222 S HN 0.197 nan 8.310 nan 0.000 0.510 223 H N -0.621 118.292 119.070 -0.261 0.000 2.986 223 H HA 0.527 5.083 4.556 -0.000 0.000 0.267 223 H C -0.834 174.141 175.328 -0.589 0.000 1.072 223 H CA -0.242 55.528 56.048 -0.462 0.000 1.202 223 H CB 0.438 29.791 29.762 -0.682 0.000 1.535 223 H HN 0.342 nan 8.280 nan 0.000 0.522 224 F N -0.007 119.974 119.950 0.052 0.000 2.588 224 F HA 0.400 4.927 4.527 -0.000 0.000 0.314 224 F C -0.347 175.449 175.800 -0.006 0.000 1.069 224 F CA -0.910 57.123 58.000 0.055 0.000 0.931 224 F CB 1.885 40.953 39.000 0.113 0.000 1.260 224 F HN -0.198 nan 8.300 nan 0.000 0.465 225 L N 1.190 122.518 121.223 0.176 0.000 2.400 225 L HA 0.414 4.754 4.340 -0.000 0.000 0.264 225 L C 0.244 177.129 176.870 0.025 0.000 1.061 225 L CA -0.364 54.515 54.840 0.064 0.000 0.799 225 L CB 1.492 43.572 42.059 0.036 0.000 1.240 225 L HN 0.774 nan 8.230 nan 0.000 0.461 226 E N 0.000 120.186 120.200 -0.023 0.000 2.725 226 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 226 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 226 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440