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 3m4r_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXQNRWAETK FDSDIDEVVY GSRLIGSDPD LVLXGGGNTS VKTTERDHAG DATA SEQUENCE RIISVLRVKN SGSNLGTIDS RGFTGIRXDD ALAAAKIDKX TDEAXVDYLK DATA SEQUENCE KSXVNPSEPS PSVETFLHAF LPYKFVXHSH ADAILSITNT DLPSDQIAKI DATA SEQUENCE LGNVVVLPYI PPGFTLAKEV XNCFKKGIDG IVLRKHGLLT FGDTGKEAYD DATA SEQUENCE RHINIVSRAE NFIR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.597 177.584 0.022 0.000 1.274 0 A CA 0.000 52.047 52.037 0.017 0.000 0.836 0 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 N N 1.989 120.771 118.700 0.137 0.000 2.485 3 N HA 0.306 5.048 4.740 0.003 0.000 0.243 3 N C -0.592 175.116 175.510 0.330 0.000 0.987 3 N CA 0.032 53.238 53.050 0.260 0.000 0.940 3 N CB 0.584 39.183 38.487 0.187 0.000 1.122 3 N HN 0.608 nan 8.380 nan 0.000 0.509 4 R N 2.173 122.915 120.500 0.403 0.000 2.426 4 R HA 0.101 4.443 4.340 0.003 0.000 0.263 4 R C 0.106 176.484 176.300 0.131 0.000 0.961 4 R CA -0.467 55.750 56.100 0.195 0.000 1.086 4 R CB 0.481 30.839 30.300 0.097 0.000 1.186 4 R HN 0.479 nan 8.270 nan 0.000 0.537 5 W N 1.101 122.426 121.300 0.042 0.000 2.419 5 W HA 0.213 4.875 4.660 0.002 0.000 0.312 5 W C 0.041 176.628 176.519 0.115 0.000 1.323 5 W CA -0.053 57.300 57.345 0.013 0.000 1.293 5 W CB 0.683 30.159 29.460 0.027 0.000 1.324 5 W HN 0.100 nan 8.180 nan 0.000 0.512 6 A N 4.302 127.173 122.820 0.085 0.000 2.026 6 A HA 0.082 4.404 4.320 0.003 0.000 0.201 6 A C 0.760 178.306 177.584 -0.063 0.000 1.318 6 A CA 0.170 52.240 52.037 0.055 0.000 0.857 6 A CB -0.048 18.966 19.000 0.023 0.000 0.939 6 A HN 0.492 nan 8.150 nan 0.000 0.476 7 E N 0.251 120.243 120.200 -0.346 0.000 2.391 7 E HA 0.270 4.622 4.350 0.003 0.000 0.255 7 E C 0.842 177.300 176.600 -0.238 0.000 1.187 7 E CA 0.996 57.095 56.400 -0.500 0.000 0.941 7 E CB 0.594 29.639 29.700 -1.090 0.000 1.010 7 E HN 0.460 nan 8.360 nan 0.000 0.458 8 T N -3.736 110.588 114.554 -0.383 0.000 3.048 8 T HA 0.186 4.538 4.350 0.003 0.000 0.254 8 T C 0.671 175.122 174.700 -0.415 0.000 0.942 8 T CA 0.122 62.093 62.100 -0.215 0.000 0.931 8 T CB 0.110 68.930 68.868 -0.081 0.000 1.220 8 T HN 0.404 nan 8.240 nan 0.000 0.503 9 K N 1.046 121.090 120.400 -0.593 0.000 2.185 9 K HA 0.731 5.053 4.320 0.003 0.000 0.269 9 K C -1.177 174.951 176.600 -0.786 0.000 0.987 9 K CA -0.773 55.223 56.287 -0.484 0.000 0.865 9 K CB 0.376 32.720 32.500 -0.261 0.000 1.090 9 K HN 0.344 nan 8.250 nan 0.000 0.450 10 F N 0.768 120.692 119.950 -0.044 0.000 2.563 10 F HA 0.321 4.851 4.527 0.004 0.000 0.316 10 F C 0.751 176.542 175.800 -0.015 0.000 1.076 10 F CA -1.073 56.899 58.000 -0.047 0.000 0.921 10 F CB 2.583 41.571 39.000 -0.019 0.000 1.209 10 F HN 0.634 nan 8.300 nan 0.000 0.462 11 D N 0.254 120.748 120.400 0.157 0.000 2.269 11 D HA -0.002 4.640 4.640 0.003 0.000 0.208 11 D C 0.463 176.821 176.300 0.096 0.000 0.963 11 D CA 1.069 55.123 54.000 0.090 0.000 0.864 11 D CB 0.236 41.070 40.800 0.056 0.000 0.936 11 D HN 0.421 nan 8.370 nan 0.000 0.505 12 S N -1.117 114.657 115.700 0.125 0.000 2.587 12 S HA 0.193 4.665 4.470 0.003 0.000 0.269 12 S C 0.021 174.666 174.600 0.074 0.000 1.154 12 S CA -0.832 57.416 58.200 0.080 0.000 0.824 12 S CB 1.874 65.098 63.200 0.040 0.000 1.118 12 S HN -0.331 nan 8.310 nan 0.000 0.462 13 D N 1.095 121.520 120.400 0.042 0.000 2.123 13 D HA -0.044 4.598 4.640 0.003 0.000 0.196 13 D C 1.726 177.980 176.300 -0.076 0.000 0.992 13 D CA 1.600 55.608 54.000 0.013 0.000 0.833 13 D CB -0.340 40.423 40.800 -0.062 0.000 0.954 13 D HN 0.591 nan 8.370 nan 0.000 0.455 14 I N 1.150 121.654 120.570 -0.109 0.000 2.226 14 I HA -0.235 3.937 4.170 0.003 0.000 0.245 14 I C 1.819 177.831 176.117 -0.175 0.000 1.100 14 I CA 0.987 62.167 61.300 -0.200 0.000 1.374 14 I CB -0.113 37.809 38.000 -0.130 0.000 1.057 14 I HN -0.114 nan 8.210 nan 0.000 0.413 15 D N 0.530 120.889 120.400 -0.068 0.000 2.123 15 D HA -0.254 4.388 4.640 0.003 0.000 0.196 15 D C 1.969 178.169 176.300 -0.166 0.000 0.992 15 D CA 1.350 55.334 54.000 -0.026 0.000 0.833 15 D CB -0.239 40.618 40.800 0.096 0.000 0.954 15 D HN 0.454 nan 8.370 nan 0.000 0.455 16 E N 0.403 120.400 120.200 -0.338 0.000 2.051 16 E HA -0.136 4.216 4.350 0.003 0.000 0.192 16 E C 2.108 178.541 176.600 -0.278 0.000 0.991 16 E CA 0.638 56.553 56.400 -0.810 0.000 0.799 16 E CB -0.016 29.348 29.700 -0.560 0.000 0.748 16 E HN -0.015 nan 8.360 nan 0.000 0.449 17 V N 0.066 119.948 119.914 -0.053 0.000 2.490 17 V HA -0.190 3.932 4.120 0.003 0.000 0.250 17 V C 2.204 178.195 176.094 -0.171 0.000 1.061 17 V CA 1.396 63.660 62.300 -0.060 0.000 1.064 17 V CB 0.057 31.662 31.823 -0.363 0.000 0.670 17 V HN 0.234 nan 8.190 nan 0.000 0.461 18 V N -0.681 119.101 119.914 -0.220 0.000 2.295 18 V HA -0.268 3.854 4.120 0.003 0.000 0.246 18 V C 2.174 178.269 176.094 0.001 0.000 1.049 18 V CA 2.609 64.901 62.300 -0.012 0.000 1.024 18 V CB -0.853 30.990 31.823 0.035 0.000 0.648 18 V HN 0.753 nan 8.190 nan 0.000 0.447 19 Y N 1.816 122.002 120.300 -0.190 0.000 2.128 19 Y HA -0.194 4.357 4.550 0.002 0.000 0.284 19 Y C 2.341 178.047 175.900 -0.324 0.000 1.154 19 Y CA 1.860 59.797 58.100 -0.272 0.000 1.149 19 Y CB -0.943 37.299 38.460 -0.362 0.000 0.976 19 Y HN 0.202 nan 8.280 nan 0.000 0.505 20 G N -1.246 107.392 108.800 -0.270 0.000 2.418 20 G HA2 -0.247 3.715 3.960 0.003 0.000 0.217 20 G HA3 -0.247 3.715 3.960 0.003 0.000 0.217 20 G C 1.846 176.697 174.900 -0.082 0.000 1.158 20 G CA 1.097 46.125 45.100 -0.120 0.000 0.771 20 G HN 0.455 nan 8.290 nan 0.000 0.545 21 S N 0.340 116.039 115.700 -0.002 0.000 2.356 21 S HA -0.087 4.384 4.470 0.003 0.000 0.223 21 S C 2.397 176.977 174.600 -0.034 0.000 1.032 21 S CA 1.133 59.367 58.200 0.057 0.000 1.005 21 S CB -0.211 63.114 63.200 0.207 0.000 0.867 21 S HN 0.403 nan 8.310 nan 0.000 0.449 22 R N 0.792 121.230 120.500 -0.104 0.000 2.091 22 R HA -0.019 4.323 4.340 0.003 0.000 0.238 22 R C 2.280 178.467 176.300 -0.188 0.000 1.136 22 R CA 1.196 57.211 56.100 -0.140 0.000 0.959 22 R CB -0.579 29.622 30.300 -0.165 0.000 0.856 22 R HN 0.349 nan 8.270 nan 0.000 0.437 23 L N 0.300 121.326 121.223 -0.328 0.000 2.017 23 L HA -0.216 4.126 4.340 0.003 0.000 0.208 23 L C 2.336 179.190 176.870 -0.026 0.000 1.073 23 L CA 0.983 55.658 54.840 -0.274 0.000 0.745 23 L CB -0.434 41.291 42.059 -0.555 0.000 0.894 23 L HN 0.199 nan 8.230 nan 0.000 0.432 24 I N 0.253 120.841 120.570 0.029 0.000 2.179 24 I HA -0.169 4.003 4.170 0.003 0.000 0.242 24 I C 2.582 178.706 176.117 0.011 0.000 1.088 24 I CA 1.770 63.110 61.300 0.065 0.000 1.357 24 I CB -1.836 36.171 38.000 0.012 0.000 1.051 24 I HN 0.223 nan 8.210 nan 0.000 0.409 25 G N -0.020 108.770 108.800 -0.017 0.000 2.598 25 G HA2 -0.169 3.793 3.960 0.003 0.000 0.215 25 G HA3 -0.169 3.793 3.960 0.003 0.000 0.215 25 G C 1.723 176.612 174.900 -0.017 0.000 1.131 25 G CA 0.941 46.028 45.100 -0.021 0.000 0.785 25 G HN 0.514 nan 8.290 nan 0.000 0.539 26 S N -0.559 115.129 115.700 -0.019 0.000 2.461 26 S HA -0.023 4.449 4.470 0.003 0.000 0.228 26 S C 0.684 175.288 174.600 0.007 0.000 1.005 26 S CA 0.432 58.623 58.200 -0.015 0.000 0.942 26 S CB 0.089 63.270 63.200 -0.032 0.000 0.776 26 S HN 0.164 nan 8.310 nan 0.000 0.514 27 D N 2.352 122.765 120.400 0.022 0.000 2.373 27 D HA 0.362 5.004 4.640 0.003 0.000 0.227 27 D C -1.987 174.329 176.300 0.026 0.000 1.091 27 D CA -2.386 51.634 54.000 0.033 0.000 0.840 27 D CB 1.948 42.782 40.800 0.057 0.000 1.060 27 D HN 0.077 nan 8.370 nan 0.000 0.502 28 P HA -0.011 nan 4.420 nan 0.000 0.230 28 P C 0.348 177.665 177.300 0.028 0.000 1.158 28 P CA 0.518 63.630 63.100 0.020 0.000 0.769 28 P CB 0.508 32.219 31.700 0.017 0.000 0.807 29 D N -1.179 119.240 120.400 0.032 0.000 2.355 29 D HA 0.061 4.702 4.640 0.003 0.000 0.218 29 D C 1.769 178.097 176.300 0.048 0.000 1.004 29 D CA 0.570 54.593 54.000 0.038 0.000 0.880 29 D CB -0.047 40.775 40.800 0.035 0.000 0.911 29 D HN 0.247 nan 8.370 nan 0.000 0.528 30 L N -0.696 120.556 121.223 0.047 0.000 2.362 30 L HA 0.147 4.489 4.340 0.003 0.000 0.204 30 L C 0.452 177.339 176.870 0.028 0.000 1.060 30 L CA 0.360 55.233 54.840 0.054 0.000 0.827 30 L CB 0.680 42.773 42.059 0.057 0.000 1.027 30 L HN -0.249 nan 8.230 nan 0.000 0.474 31 V N 1.924 121.845 119.914 0.011 0.000 2.320 31 V HA 0.421 4.543 4.120 0.003 0.000 0.268 31 V C 0.379 176.478 176.094 0.008 0.000 1.021 31 V CA -0.390 61.904 62.300 -0.010 0.000 0.813 31 V CB 0.954 32.755 31.823 -0.036 0.000 1.054 31 V HN 0.115 nan 8.190 nan 0.000 0.444 35 G N -0.652 108.122 108.800 -0.044 0.000 2.671 35 G HA2 0.744 4.706 3.960 0.003 0.000 0.275 35 G HA3 0.744 4.706 3.960 0.003 0.000 0.275 35 G C 0.523 175.262 174.900 -0.267 0.000 1.368 35 G CA -0.143 44.881 45.100 -0.128 0.000 1.044 35 G HN 1.604 nan 8.290 nan 0.000 0.543 36 G N -1.154 107.371 108.800 -0.458 0.000 2.690 36 G HA2 0.375 4.337 3.960 0.003 0.000 0.686 36 G HA3 0.375 4.337 3.960 0.003 0.000 0.686 36 G C -0.874 173.963 174.900 -0.106 0.000 1.277 36 G CA -0.061 44.812 45.100 -0.379 0.000 0.799 36 G HN 1.930 nan 8.290 nan 0.000 0.613 37 N N -1.411 117.313 118.700 0.039 0.000 2.636 37 N HA 0.788 5.530 4.740 0.003 0.000 0.261 37 N C -0.447 175.224 175.510 0.269 0.000 1.195 37 N CA -0.271 52.849 53.050 0.117 0.000 0.902 37 N CB 1.813 40.371 38.487 0.119 0.000 1.627 37 N HN 1.252 nan 8.380 nan 0.000 0.491 38 T N -2.464 112.196 114.554 0.177 0.000 2.887 38 T HA 0.930 5.282 4.350 0.003 0.000 0.292 38 T C -0.741 174.051 174.700 0.154 0.000 1.087 38 T CA -0.689 61.592 62.100 0.302 0.000 1.009 38 T CB 1.403 70.463 68.868 0.320 0.000 1.203 38 T HN 1.218 nan 8.240 nan 0.000 0.518 39 S N -0.689 115.141 115.700 0.218 0.000 2.567 39 S HA 0.704 5.176 4.470 0.003 0.000 0.270 39 S C -1.613 172.971 174.600 -0.026 0.000 1.152 39 S CA -0.794 57.456 58.200 0.084 0.000 0.835 39 S CB 1.561 64.756 63.200 -0.008 0.000 1.115 39 S HN 1.497 nan 8.310 nan 0.000 0.459 40 V N 1.487 121.277 119.914 -0.206 0.000 2.686 40 V HA 0.621 4.743 4.120 0.003 0.000 0.306 40 V C -1.364 174.547 176.094 -0.305 0.000 1.065 40 V CA -0.696 61.306 62.300 -0.497 0.000 0.894 40 V CB 1.883 33.246 31.823 -0.766 0.000 1.004 40 V HN 1.004 nan 8.190 nan 0.000 0.424 41 K N 3.701 123.931 120.400 -0.282 0.000 2.258 41 K HA 0.619 4.941 4.320 0.003 0.000 0.284 41 K C -0.402 176.106 176.600 -0.153 0.000 1.051 41 K CA -0.063 56.133 56.287 -0.153 0.000 0.923 41 K CB 1.605 34.053 32.500 -0.086 0.000 1.046 41 K HN 0.759 nan 8.250 nan 0.000 0.474 42 T N 0.899 115.393 114.554 -0.099 0.000 2.841 42 T HA 0.338 4.689 4.350 0.003 0.000 0.296 42 T C -1.118 173.559 174.700 -0.039 0.000 1.166 42 T CA -0.585 61.468 62.100 -0.078 0.000 1.007 42 T CB 1.615 70.426 68.868 -0.095 0.000 1.253 42 T HN 0.432 nan 8.240 nan 0.000 0.511 43 T N 3.205 117.745 114.554 -0.023 0.000 2.771 43 T HA 0.630 4.982 4.350 0.003 0.000 0.281 43 T C -0.770 173.926 174.700 -0.006 0.000 0.982 43 T CA -0.641 61.453 62.100 -0.010 0.000 0.978 43 T CB 0.897 69.764 68.868 -0.002 0.000 0.930 43 T HN 0.569 nan 8.240 nan 0.000 0.447 44 E N 0.744 120.943 120.200 -0.002 0.000 2.429 44 E HA 0.695 5.047 4.350 0.003 0.000 0.276 44 E C -0.286 176.317 176.600 0.006 0.000 0.953 44 E CA -1.225 55.177 56.400 0.003 0.000 0.787 44 E CB 1.357 31.060 29.700 0.006 0.000 1.307 44 E HN 0.525 nan 8.360 nan 0.000 0.458 45 R N 1.625 122.130 120.500 0.009 0.000 2.297 45 R HA 0.269 4.611 4.340 0.003 0.000 0.308 45 R C -0.299 176.011 176.300 0.017 0.000 1.029 45 R CA -0.649 55.455 56.100 0.006 0.000 0.929 45 R CB -0.148 30.155 30.300 0.005 0.000 1.046 45 R HN 0.639 nan 8.270 nan 0.000 0.461 46 D N -0.310 120.095 120.400 0.009 0.000 2.466 46 D HA -0.016 4.626 4.640 0.003 0.000 0.262 46 D C 1.317 177.639 176.300 0.036 0.000 1.177 46 D CA 0.127 54.154 54.000 0.045 0.000 1.035 46 D CB 0.336 41.164 40.800 0.046 0.000 1.105 46 D HN 0.683 nan 8.370 nan 0.000 0.551 47 H N -0.883 118.185 119.070 -0.004 0.000 2.422 47 H HA -0.080 4.480 4.556 0.007 0.000 0.298 47 H C 1.172 176.499 175.328 -0.003 0.000 1.098 47 H CA 1.605 57.651 56.048 -0.003 0.000 1.315 47 H CB -0.704 29.055 29.762 -0.005 0.000 1.382 47 H HN 0.435 nan 8.280 nan 0.000 0.523 48 A N 0.572 123.085 122.820 -0.512 0.000 2.259 48 A HA 0.370 4.692 4.320 0.003 0.000 0.208 48 A C 2.066 179.555 177.584 -0.158 0.000 1.201 48 A CA 0.707 52.533 52.037 -0.353 0.000 0.824 48 A CB -0.789 17.951 19.000 -0.434 0.000 0.838 48 A HN 0.797 nan 8.150 nan 0.000 0.485 49 G N -0.508 108.232 108.800 -0.101 0.000 2.153 49 G HA2 -0.287 3.675 3.960 0.003 0.000 0.252 49 G HA3 -0.287 3.675 3.960 0.003 0.000 0.252 49 G C 0.277 175.148 174.900 -0.049 0.000 0.994 49 G CA 0.415 45.484 45.100 -0.052 0.000 0.698 49 G HN 0.650 nan 8.290 nan 0.000 0.521 50 R N -0.256 120.205 120.500 -0.064 0.000 2.357 50 R HA 0.479 4.821 4.340 0.003 0.000 0.296 50 R C 0.538 176.824 176.300 -0.025 0.000 1.052 50 R CA -0.786 55.287 56.100 -0.045 0.000 0.988 50 R CB 0.735 31.002 30.300 -0.055 0.000 1.025 50 R HN 0.134 nan 8.270 nan 0.000 0.469 51 I N 5.806 126.367 120.570 -0.015 0.000 2.352 51 I HA 0.245 4.417 4.170 0.003 0.000 0.290 51 I C 0.461 176.575 176.117 -0.004 0.000 1.036 51 I CA -0.198 61.098 61.300 -0.007 0.000 1.336 51 I CB -0.016 37.982 38.000 -0.004 0.000 1.407 51 I HN 0.573 nan 8.210 nan 0.000 0.497 52 I N 1.910 122.480 120.570 -0.001 0.000 3.074 52 I HA 0.558 4.730 4.170 0.003 0.000 0.310 52 I C -0.118 176.001 176.117 0.003 0.000 1.153 52 I CA -0.936 60.366 61.300 0.003 0.000 0.993 52 I CB 2.196 40.200 38.000 0.007 0.000 1.237 52 I HN 0.343 nan 8.210 nan 0.000 0.443 53 S N 2.320 118.024 115.700 0.006 0.000 2.465 53 S HA 0.656 5.128 4.470 0.003 0.000 0.279 53 S C -0.621 173.980 174.600 0.003 0.000 1.201 53 S CA -0.357 57.844 58.200 0.002 0.000 1.053 53 S CB 0.438 63.642 63.200 0.006 0.000 0.953 53 S HN 0.455 nan 8.310 nan 0.000 0.488 54 V N 6.217 126.125 119.914 -0.009 0.000 2.540 54 V HA 0.473 4.595 4.120 0.003 0.000 0.302 54 V C -0.401 175.677 176.094 -0.027 0.000 1.035 54 V CA -0.933 61.360 62.300 -0.011 0.000 0.873 54 V CB 1.662 33.480 31.823 -0.008 0.000 0.992 54 V HN 0.834 nan 8.190 nan 0.000 0.428 55 L N 6.132 127.340 121.223 -0.025 0.000 2.261 55 L HA 0.510 4.852 4.340 0.003 0.000 0.289 55 L C 0.220 177.073 176.870 -0.029 0.000 1.059 55 L CA 0.177 54.995 54.840 -0.037 0.000 0.816 55 L CB 0.395 42.431 42.059 -0.038 0.000 1.191 55 L HN 0.474 nan 8.230 nan 0.000 0.431 56 R N 4.759 125.243 120.500 -0.027 0.000 2.204 56 R HA 0.436 4.778 4.340 0.003 0.000 0.341 56 R C -1.089 175.299 176.300 0.147 0.000 1.035 56 R CA -0.323 55.806 56.100 0.047 0.000 0.887 56 R CB 1.245 31.545 30.300 -0.001 0.000 1.114 56 R HN 0.493 nan 8.270 nan 0.000 0.473 57 V N 3.046 123.036 119.914 0.126 0.000 2.680 57 V HA 0.274 4.396 4.120 0.003 0.000 0.309 57 V C 0.020 176.058 176.094 -0.094 0.000 1.052 57 V CA -1.056 61.250 62.300 0.011 0.000 0.908 57 V CB 2.058 33.772 31.823 -0.183 0.000 1.001 57 V HN 0.603 nan 8.190 nan 0.000 0.431 58 K N 4.229 124.467 120.400 -0.269 0.000 2.524 58 K HA -0.002 4.320 4.320 0.003 0.000 0.279 58 K C -0.190 176.187 176.600 -0.371 0.000 0.993 58 K CA 0.446 56.376 56.287 -0.594 0.000 1.030 58 K CB 0.223 32.494 32.500 -0.382 0.000 0.891 58 K HN 0.985 nan 8.250 nan 0.000 0.488 59 N N 0.061 118.532 118.700 -0.382 0.000 2.619 59 N HA 0.114 4.856 4.740 0.003 0.000 0.294 59 N C 0.154 175.562 175.510 -0.170 0.000 1.279 59 N CA -0.487 52.432 53.050 -0.219 0.000 0.867 59 N CB 0.812 39.192 38.487 -0.178 0.000 1.329 59 N HN 0.339 nan 8.380 nan 0.000 0.557 60 S N -2.960 112.674 115.700 -0.110 0.000 2.607 60 S HA 0.134 4.606 4.470 0.003 0.000 0.224 60 S C 1.503 176.058 174.600 -0.075 0.000 0.969 60 S CA 0.146 58.299 58.200 -0.078 0.000 0.927 60 S CB -0.979 62.192 63.200 -0.050 0.000 0.772 60 S HN 0.771 nan 8.310 nan 0.000 0.533 61 G N 0.266 109.011 108.800 -0.092 0.000 2.744 61 G HA2 0.323 4.285 3.960 0.003 0.000 0.211 61 G HA3 0.323 4.285 3.960 0.003 0.000 0.211 61 G C 0.211 175.067 174.900 -0.074 0.000 1.143 61 G CA 0.418 45.474 45.100 -0.074 0.000 0.788 61 G HN 0.608 nan 8.290 nan 0.000 0.534 62 S N -0.619 115.024 115.700 -0.095 0.000 2.567 62 S HA 0.397 4.869 4.470 0.003 0.000 0.270 62 S C -1.072 173.474 174.600 -0.089 0.000 1.152 62 S CA -0.794 57.357 58.200 -0.082 0.000 0.835 62 S CB 0.842 63.992 63.200 -0.083 0.000 1.115 62 S HN 0.327 nan 8.310 nan 0.000 0.459 63 N N 2.434 121.096 118.700 -0.064 0.000 2.467 63 N HA 0.226 4.968 4.740 0.003 0.000 0.262 63 N C 1.200 176.671 175.510 -0.063 0.000 1.234 63 N CA -0.473 52.541 53.050 -0.059 0.000 0.952 63 N CB -0.126 38.338 38.487 -0.039 0.000 1.158 63 N HN 0.620 nan 8.380 nan 0.000 0.463 64 L N -0.134 121.054 121.223 -0.058 0.000 2.083 64 L HA -0.074 4.268 4.340 0.003 0.000 0.209 64 L C 2.316 179.174 176.870 -0.019 0.000 1.083 64 L CA 1.653 56.472 54.840 -0.037 0.000 0.752 64 L CB -0.814 41.227 42.059 -0.030 0.000 0.899 64 L HN 0.879 nan 8.230 nan 0.000 0.433 65 G N -0.849 107.934 108.800 -0.027 0.000 2.422 65 G HA2 -0.251 3.711 3.960 0.003 0.000 0.218 65 G HA3 -0.251 3.711 3.960 0.003 0.000 0.218 65 G C 1.295 176.181 174.900 -0.024 0.000 1.146 65 G CA 1.362 46.445 45.100 -0.028 0.000 0.769 65 G HN 0.463 nan 8.290 nan 0.000 0.547 66 T N -2.169 112.375 114.554 -0.017 0.000 3.252 66 T HA 0.493 4.845 4.350 0.003 0.000 0.286 66 T C 0.543 175.244 174.700 0.002 0.000 1.013 66 T CA -0.592 61.502 62.100 -0.009 0.000 0.914 66 T CB 0.002 68.863 68.868 -0.011 0.000 1.131 66 T HN 0.141 nan 8.240 nan 0.000 0.529 67 I N 3.187 123.765 120.570 0.013 0.000 2.779 67 I HA 0.366 4.538 4.170 0.003 0.000 0.285 67 I C -0.073 176.096 176.117 0.088 0.000 1.134 67 I CA 0.137 61.457 61.300 0.033 0.000 1.398 67 I CB 0.666 38.691 38.000 0.043 0.000 1.404 67 I HN 0.500 nan 8.210 nan 0.000 0.587 68 D N 2.122 122.584 120.400 0.102 0.000 2.781 68 D HA 0.211 4.852 4.640 0.003 0.000 0.295 68 D C 0.509 176.931 176.300 0.204 0.000 1.143 68 D CA -0.021 54.055 54.000 0.126 0.000 1.076 68 D CB 0.676 41.517 40.800 0.069 0.000 1.444 68 D HN 0.406 nan 8.370 nan 0.000 0.567 69 S N -0.668 115.127 115.700 0.159 0.000 2.399 69 S HA -0.180 4.292 4.470 0.003 0.000 0.231 69 S C 1.608 176.325 174.600 0.195 0.000 1.022 69 S CA 0.636 58.950 58.200 0.189 0.000 0.983 69 S CB -0.548 62.708 63.200 0.092 0.000 0.803 69 S HN 0.481 nan 8.310 nan 0.000 0.480 70 R N 1.099 121.662 120.500 0.105 0.000 2.237 70 R HA 0.026 4.367 4.340 0.003 0.000 0.219 70 R C 2.219 178.523 176.300 0.007 0.000 1.080 70 R CA 0.897 57.027 56.100 0.051 0.000 0.995 70 R CB -0.687 29.625 30.300 0.020 0.000 0.875 70 R HN 0.595 nan 8.270 nan 0.000 0.462 71 G N -0.003 108.786 108.800 -0.018 0.000 2.956 71 G HA2 -0.045 3.917 3.960 0.003 0.000 0.207 71 G HA3 -0.045 3.917 3.960 0.003 0.000 0.207 71 G C -0.136 174.415 174.900 -0.580 0.000 1.162 71 G CA -0.103 44.841 45.100 -0.260 0.000 0.796 71 G HN 0.039 nan 8.290 nan 0.000 0.527 72 F N 0.608 120.535 119.950 -0.039 0.000 2.427 72 F HA 0.405 4.932 4.527 0.001 0.000 0.348 72 F C 0.233 176.002 175.800 -0.053 0.000 1.125 72 F CA -0.675 57.293 58.000 -0.053 0.000 0.989 72 F CB 2.113 41.083 39.000 -0.050 0.000 1.165 72 F HN -0.275 nan 8.300 nan 0.000 0.442 73 T N 2.437 117.001 114.554 0.015 0.000 2.837 73 T HA 0.492 4.844 4.350 0.003 0.000 0.285 73 T C 0.357 175.063 174.700 0.010 0.000 0.984 73 T CA -0.647 61.449 62.100 -0.007 0.000 1.049 73 T CB 1.268 70.103 68.868 -0.054 0.000 0.947 73 T HN 0.764 nan 8.240 nan 0.000 0.472 74 G N 3.311 112.115 108.800 0.008 0.000 2.333 74 G HA2 0.526 4.487 3.960 0.003 0.000 0.290 74 G HA3 0.526 4.487 3.960 0.003 0.000 0.290 74 G C -0.503 174.389 174.900 -0.013 0.000 1.150 74 G CA -0.404 44.698 45.100 0.003 0.000 0.895 74 G HN 0.572 nan 8.290 nan 0.000 0.444 75 I N 2.299 122.856 120.570 -0.022 0.000 2.433 75 I HA 0.374 4.546 4.170 0.003 0.000 0.292 75 I C 0.834 176.948 176.117 -0.006 0.000 1.001 75 I CA -0.833 60.451 61.300 -0.028 0.000 1.119 75 I CB 1.832 39.791 38.000 -0.069 0.000 1.289 75 I HN 0.514 nan 8.210 nan 0.000 0.438 79 D N 1.490 121.974 120.400 0.139 0.000 2.084 79 D HA 0.010 4.652 4.640 0.003 0.000 0.196 79 D C 1.986 178.533 176.300 0.411 0.000 0.985 79 D CA 1.823 55.943 54.000 0.200 0.000 0.826 79 D CB -0.243 40.617 40.800 0.100 0.000 0.978 79 D HN 0.268 nan 8.370 nan 0.000 0.456 80 A N 0.481 123.510 122.820 0.348 0.000 1.902 80 A HA -0.116 4.206 4.320 0.003 0.000 0.217 80 A C 2.313 180.209 177.584 0.521 0.000 1.181 80 A CA 0.982 53.283 52.037 0.442 0.000 0.623 80 A CB -0.815 18.278 19.000 0.155 0.000 0.818 80 A HN 0.226 nan 8.150 nan 0.000 0.443 81 L N -0.938 120.508 121.223 0.373 0.000 2.291 81 L HA -0.112 4.230 4.340 0.003 0.000 0.214 81 L C 2.895 179.934 176.870 0.282 0.000 1.120 81 L CA 0.687 55.737 54.840 0.351 0.000 0.799 81 L CB -0.356 41.820 42.059 0.196 0.000 0.925 81 L HN 0.452 nan 8.230 nan 0.000 0.446 82 A N -0.064 122.925 122.820 0.282 0.000 2.066 82 A HA -0.040 4.282 4.320 0.003 0.000 0.218 82 A C 2.454 180.179 177.584 0.235 0.000 1.157 82 A CA 1.250 53.424 52.037 0.227 0.000 0.670 82 A CB -0.396 18.743 19.000 0.231 0.000 0.804 82 A HN 0.372 nan 8.150 nan 0.000 0.453 83 A N -0.144 122.855 122.820 0.299 0.000 2.067 83 A HA 0.243 4.565 4.320 0.003 0.000 0.219 83 A C 2.310 180.023 177.584 0.215 0.000 1.158 83 A CA 1.491 53.590 52.037 0.102 0.000 0.661 83 A CB -0.700 18.199 19.000 -0.168 0.000 0.801 83 A HN 0.971 nan 8.150 nan 0.000 0.452 84 A N -0.158 122.748 122.820 0.145 0.000 2.019 84 A HA -0.131 4.191 4.320 0.003 0.000 0.219 84 A C 1.940 179.467 177.584 -0.097 0.000 1.164 84 A CA 1.993 53.900 52.037 -0.217 0.000 0.644 84 A CB -0.291 18.425 19.000 -0.473 0.000 0.805 84 A HN 0.366 nan 8.150 nan 0.000 0.449 85 K N -0.217 120.179 120.400 -0.007 0.000 2.283 85 K HA 0.137 4.459 4.320 0.003 0.000 0.202 85 K C 0.408 177.023 176.600 0.025 0.000 1.048 85 K CA 0.367 56.656 56.287 0.003 0.000 0.948 85 K CB -0.359 32.156 32.500 0.025 0.000 0.742 85 K HN 0.575 nan 8.250 nan 0.000 0.458 86 I N 1.120 121.726 120.570 0.060 0.000 2.519 86 I HA -0.061 4.111 4.170 0.003 0.000 0.287 86 I C 0.967 177.163 176.117 0.132 0.000 1.047 86 I CA -0.186 61.136 61.300 0.036 0.000 1.381 86 I CB 1.142 39.073 38.000 -0.115 0.000 1.417 86 I HN 0.049 nan 8.210 nan 0.000 0.540 87 D N 4.381 124.822 120.400 0.069 0.000 2.107 87 D HA 0.003 4.644 4.640 0.003 0.000 0.204 87 D C 0.906 177.301 176.300 0.159 0.000 0.978 87 D CA 1.368 55.419 54.000 0.084 0.000 0.852 87 D CB 0.220 41.039 40.800 0.031 0.000 1.008 87 D HN 0.583 nan 8.370 nan 0.000 0.458 91 D N 0.631 121.054 120.400 0.037 0.000 2.116 91 D HA -0.120 4.522 4.640 0.003 0.000 0.193 91 D C 1.718 178.049 176.300 0.053 0.000 0.998 91 D CA 1.951 55.986 54.000 0.059 0.000 0.836 91 D CB -0.106 40.728 40.800 0.058 0.000 0.951 91 D HN 0.792 nan 8.370 nan 0.000 0.449 92 E N 0.560 120.782 120.200 0.036 0.000 2.049 92 E HA -0.135 4.217 4.350 0.003 0.000 0.198 92 E C 0.921 177.542 176.600 0.037 0.000 1.007 92 E CA 0.882 57.302 56.400 0.033 0.000 0.809 92 E CB 0.011 29.724 29.700 0.022 0.000 0.749 92 E HN 0.203 nan 8.360 nan 0.000 0.450 96 D N 0.052 120.507 120.400 0.092 0.000 2.117 96 D HA -0.163 4.479 4.640 0.003 0.000 0.197 96 D C 1.719 178.082 176.300 0.105 0.000 0.987 96 D CA 2.043 56.086 54.000 0.072 0.000 0.829 96 D CB -0.015 40.817 40.800 0.053 0.000 0.961 96 D HN 0.578 nan 8.370 nan 0.000 0.460 97 Y N 1.463 121.789 120.300 0.043 0.000 2.128 97 Y HA -0.180 4.374 4.550 0.006 0.000 0.284 97 Y C 2.310 178.253 175.900 0.071 0.000 1.154 97 Y CA 1.342 59.486 58.100 0.073 0.000 1.149 97 Y CB -0.404 38.131 38.460 0.125 0.000 0.976 97 Y HN -0.087 nan 8.280 nan 0.000 0.505 98 L N 0.135 121.542 121.223 0.306 0.000 2.046 98 L HA -0.250 4.092 4.340 0.003 0.000 0.208 98 L C 2.585 179.472 176.870 0.027 0.000 1.077 98 L CA 1.865 56.782 54.840 0.128 0.000 0.747 98 L CB -0.605 41.468 42.059 0.023 0.000 0.896 98 L HN 0.156 nan 8.230 nan 0.000 0.432 99 K N 0.851 121.263 120.400 0.021 0.000 2.063 99 K HA -0.207 4.115 4.320 0.003 0.000 0.208 99 K C 1.965 178.543 176.600 -0.037 0.000 1.048 99 K CA 1.508 57.789 56.287 -0.011 0.000 0.928 99 K CB 0.060 32.557 32.500 -0.004 0.000 0.713 99 K HN 0.196 nan 8.250 nan 0.000 0.442 100 K N 0.323 120.686 120.400 -0.062 0.000 2.504 100 K HA 0.031 4.353 4.320 0.003 0.000 0.195 100 K C 0.320 176.849 176.600 -0.117 0.000 1.036 100 K CA 0.173 56.397 56.287 -0.105 0.000 0.984 100 K CB 0.362 32.764 32.500 -0.162 0.000 0.788 100 K HN 0.052 nan 8.250 nan 0.000 0.488 104 N N 1.027 119.709 118.700 -0.030 0.000 2.609 104 N HA 0.411 5.153 4.740 0.003 0.000 0.268 104 N C -2.409 173.073 175.510 -0.047 0.000 1.106 104 N CA -1.612 51.409 53.050 -0.047 0.000 0.823 104 N CB 2.514 40.983 38.487 -0.030 0.000 1.263 104 N HN -0.011 nan 8.380 nan 0.000 0.533 105 P HA 0.030 nan 4.420 nan 0.000 0.231 105 P C 0.486 177.761 177.300 -0.041 0.000 1.158 105 P CA 0.834 63.904 63.100 -0.050 0.000 0.763 105 P CB 0.420 32.086 31.700 -0.057 0.000 0.805 106 S N -1.143 114.532 115.700 -0.040 0.000 2.528 106 S HA 0.016 4.488 4.470 0.003 0.000 0.219 106 S C 0.738 175.321 174.600 -0.028 0.000 0.985 106 S CA 0.198 58.378 58.200 -0.032 0.000 0.914 106 S CB -0.405 62.777 63.200 -0.031 0.000 0.776 106 S HN 0.351 nan 8.310 nan 0.000 0.526 107 E N 2.107 122.290 120.200 -0.028 0.000 2.408 107 E HA 0.119 4.471 4.350 0.003 0.000 0.259 107 E C -2.505 174.075 176.600 -0.034 0.000 1.110 107 E CA -1.629 54.754 56.400 -0.028 0.000 0.929 107 E CB -0.045 29.640 29.700 -0.025 0.000 0.971 107 E HN 0.095 nan 8.360 nan 0.000 0.438 108 P HA -0.053 nan 4.420 nan 0.000 0.269 108 P C -0.730 176.538 177.300 -0.052 0.000 1.209 108 P CA -0.124 62.947 63.100 -0.047 0.000 0.776 108 P CB 0.479 32.143 31.700 -0.059 0.000 0.876 109 S N 3.246 118.920 115.700 -0.045 0.000 2.558 109 S HA 0.113 4.585 4.470 0.003 0.000 0.293 109 S C -1.997 172.567 174.600 -0.060 0.000 1.292 109 S CA -0.794 57.381 58.200 -0.042 0.000 1.063 109 S CB -0.738 62.445 63.200 -0.028 0.000 0.831 109 S HN 0.308 nan 8.310 nan 0.000 0.499 110 P HA 0.155 nan 4.420 nan 0.000 0.274 110 P C 0.050 177.305 177.300 -0.076 0.000 1.231 110 P CA -0.478 62.568 63.100 -0.089 0.000 0.790 110 P CB 0.676 32.317 31.700 -0.098 0.000 0.951 111 S N 0.927 116.571 115.700 -0.093 0.000 2.642 111 S HA -0.060 4.412 4.470 0.003 0.000 0.308 111 S C 1.610 176.206 174.600 -0.007 0.000 1.255 111 S CA -0.130 58.042 58.200 -0.046 0.000 1.057 111 S CB -0.385 62.783 63.200 -0.054 0.000 0.785 111 S HN 0.350 nan 8.310 nan 0.000 0.500 112 V N 2.634 122.572 119.914 0.041 0.000 2.982 112 V HA -0.037 4.085 4.120 0.003 0.000 0.265 112 V C 1.296 177.466 176.094 0.127 0.000 1.122 112 V CA 1.888 64.238 62.300 0.082 0.000 1.143 112 V CB -0.842 31.038 31.823 0.094 0.000 0.726 112 V HN 0.887 nan 8.190 nan 0.000 0.507 113 E N 0.089 120.374 120.200 0.142 0.000 2.419 113 E HA 0.096 4.448 4.350 0.003 0.000 0.190 113 E C 1.577 178.280 176.600 0.172 0.000 1.040 113 E CA 0.393 56.910 56.400 0.194 0.000 0.900 113 E CB 0.195 30.074 29.700 0.299 0.000 1.054 113 E HN 0.611 nan 8.360 nan 0.000 0.462 114 T N 0.668 115.229 114.554 0.012 0.000 2.759 114 T HA -0.147 4.205 4.350 0.003 0.000 0.269 114 T C 1.222 175.799 174.700 -0.204 0.000 1.042 114 T CA 1.121 63.141 62.100 -0.133 0.000 1.140 114 T CB -0.201 68.467 68.868 -0.333 0.000 0.864 114 T HN 0.200 nan 8.240 nan 0.000 0.455 115 F N 1.026 120.898 119.950 -0.131 0.000 2.365 115 F HA 0.128 4.653 4.527 -0.003 0.000 0.300 115 F C 1.978 177.522 175.800 -0.426 0.000 1.090 115 F CA 0.267 57.978 58.000 -0.482 0.000 1.408 115 F CB -0.746 37.898 39.000 -0.593 0.000 1.060 115 F HN 0.128 nan 8.300 nan 0.000 0.534 116 L N -0.973 120.238 121.223 -0.020 0.000 2.079 116 L HA -0.255 4.087 4.340 0.003 0.000 0.210 116 L C 2.555 179.344 176.870 -0.136 0.000 1.081 116 L CA 1.317 56.102 54.840 -0.093 0.000 0.752 116 L CB -0.800 41.130 42.059 -0.216 0.000 0.896 116 L HN 0.285 nan 8.230 nan 0.000 0.433 117 H N -0.466 118.573 119.070 -0.052 0.000 2.343 117 H HA 0.026 4.583 4.556 0.002 0.000 0.303 117 H C 2.347 177.653 175.328 -0.036 0.000 1.068 117 H CA 1.269 57.306 56.048 -0.018 0.000 1.359 117 H CB 0.105 29.857 29.762 -0.017 0.000 1.402 117 H HN 0.334 nan 8.280 nan 0.000 0.515 118 A N 1.193 124.025 122.820 0.021 0.000 1.933 118 A HA -0.141 4.181 4.320 0.003 0.000 0.218 118 A C 1.611 179.296 177.584 0.168 0.000 1.175 118 A CA 1.194 53.241 52.037 0.017 0.000 0.628 118 A CB -0.613 18.329 19.000 -0.097 0.000 0.814 118 A HN 0.185 nan 8.150 nan 0.000 0.444 119 F N -0.537 119.432 119.950 0.031 0.000 2.797 119 F HA 0.353 4.878 4.527 -0.003 0.000 0.302 119 F C 0.416 176.113 175.800 -0.171 0.000 1.130 119 F CA -0.582 57.392 58.000 -0.043 0.000 1.387 119 F CB -0.551 38.425 39.000 -0.039 0.000 1.107 119 F HN -0.013 nan 8.300 nan 0.000 0.577 120 L N 3.097 124.291 121.223 -0.049 0.000 2.287 120 L HA 0.342 4.684 4.340 0.003 0.000 0.287 120 L C -1.950 174.706 176.870 -0.356 0.000 1.022 120 L CA -1.615 53.002 54.840 -0.372 0.000 0.814 120 L CB 1.764 43.616 42.059 -0.346 0.000 1.217 120 L HN -0.248 nan 8.230 nan 0.000 0.420 121 P HA 0.167 nan 4.420 nan 0.000 0.208 121 P C -1.274 175.794 177.300 -0.386 0.000 1.837 121 P CA -0.094 62.781 63.100 -0.375 0.000 0.953 121 P CB -0.166 31.308 31.700 -0.376 0.000 1.870 122 Y N -0.133 120.045 120.300 -0.203 0.000 2.499 122 Y HA 0.291 4.843 4.550 0.004 0.000 0.347 122 Y C 1.805 177.717 175.900 0.020 0.000 0.987 122 Y CA -0.829 57.251 58.100 -0.034 0.000 1.044 122 Y CB 2.406 40.900 38.460 0.056 0.000 1.245 122 Y HN -0.163 nan 8.280 nan 0.000 0.461 123 K N 1.688 122.254 120.400 0.277 0.000 2.032 123 K HA -0.070 4.252 4.320 0.003 0.000 0.209 123 K C -0.521 176.047 176.600 -0.053 0.000 1.048 123 K CA 1.516 57.853 56.287 0.084 0.000 0.927 123 K CB 0.017 32.593 32.500 0.126 0.000 0.712 123 K HN 0.457 nan 8.250 nan 0.000 0.441 124 F N 0.101 120.146 119.950 0.159 0.000 2.469 124 F HA 0.365 4.897 4.527 0.008 0.000 0.332 124 F C -0.069 175.846 175.800 0.192 0.000 1.103 124 F CA -0.898 57.184 58.000 0.136 0.000 0.979 124 F CB 1.872 40.922 39.000 0.083 0.000 1.137 124 F HN -0.303 nan 8.300 nan 0.000 0.463 128 S N 3.167 118.794 115.700 -0.121 0.000 2.671 128 S HA 0.454 4.926 4.470 0.003 0.000 0.299 128 S C -0.564 173.951 174.600 -0.141 0.000 1.116 128 S CA -0.851 57.221 58.200 -0.213 0.000 0.912 128 S CB 1.651 64.907 63.200 0.093 0.000 1.130 128 S HN 0.789 nan 8.310 nan 0.000 0.501 129 H N 0.622 119.628 119.070 -0.107 0.000 2.533 129 H HA 0.492 5.050 4.556 0.003 0.000 0.281 129 H C 0.527 175.876 175.328 0.035 0.000 1.238 129 H CA -0.577 55.471 56.048 0.000 0.000 1.024 129 H CB 0.115 29.906 29.762 0.048 0.000 1.604 129 H HN 0.845 nan 8.280 nan 0.000 0.531 130 A N 1.000 123.907 122.820 0.145 0.000 2.566 130 A HA -0.135 4.187 4.320 0.003 0.000 0.245 130 A C 1.273 178.909 177.584 0.087 0.000 1.056 130 A CA 0.167 52.265 52.037 0.101 0.000 0.757 130 A CB -0.009 19.042 19.000 0.085 0.000 0.979 130 A HN 0.675 nan 8.150 nan 0.000 0.508 131 D N 3.160 123.604 120.400 0.073 0.000 2.133 131 D HA -0.193 4.449 4.640 0.003 0.000 0.192 131 D C 1.971 178.302 176.300 0.053 0.000 1.001 131 D CA 2.518 56.554 54.000 0.061 0.000 0.844 131 D CB -0.011 40.819 40.800 0.049 0.000 0.944 131 D HN 0.658 nan 8.370 nan 0.000 0.447 132 A N -0.024 122.825 122.820 0.047 0.000 2.019 132 A HA -0.105 4.217 4.320 0.003 0.000 0.219 132 A C 2.218 179.829 177.584 0.045 0.000 1.164 132 A CA 0.870 52.935 52.037 0.047 0.000 0.644 132 A CB -0.517 18.509 19.000 0.042 0.000 0.805 132 A HN 0.353 nan 8.150 nan 0.000 0.449 133 I N -0.346 120.247 120.570 0.038 0.000 2.353 133 I HA -0.148 4.024 4.170 0.003 0.000 0.248 133 I C 2.385 178.531 176.117 0.048 0.000 1.119 133 I CA 0.976 62.293 61.300 0.029 0.000 1.417 133 I CB -1.083 36.928 38.000 0.018 0.000 1.078 133 I HN 0.312 nan 8.210 nan 0.000 0.421 134 L N 0.020 121.280 121.223 0.060 0.000 2.046 134 L HA -0.201 4.141 4.340 0.003 0.000 0.208 134 L C 2.656 179.554 176.870 0.047 0.000 1.077 134 L CA 1.142 56.017 54.840 0.059 0.000 0.747 134 L CB -0.493 41.602 42.059 0.059 0.000 0.896 134 L HN 0.171 nan 8.230 nan 0.000 0.432 135 S N 0.042 115.771 115.700 0.049 0.000 2.348 135 S HA -0.199 4.273 4.470 0.003 0.000 0.221 135 S C 1.959 176.598 174.600 0.065 0.000 1.033 135 S CA 1.402 59.633 58.200 0.052 0.000 1.010 135 S CB -0.274 62.960 63.200 0.057 0.000 0.891 135 S HN 0.322 nan 8.310 nan 0.000 0.442 136 I N 1.702 122.315 120.570 0.072 0.000 2.315 136 I HA -0.187 3.985 4.170 0.003 0.000 0.248 136 I C 2.413 178.553 176.117 0.038 0.000 1.117 136 I CA 1.578 62.923 61.300 0.074 0.000 1.404 136 I CB -0.249 37.778 38.000 0.045 0.000 1.071 136 I HN 0.449 nan 8.210 nan 0.000 0.419 137 T N -2.813 111.761 114.554 0.033 0.000 3.088 137 T HA 0.004 4.356 4.350 0.003 0.000 0.259 137 T C 1.469 176.190 174.700 0.035 0.000 1.122 137 T CA 0.441 62.560 62.100 0.032 0.000 1.095 137 T CB -0.342 68.554 68.868 0.047 0.000 0.930 137 T HN 0.261 nan 8.240 nan 0.000 0.508 138 N N 2.212 120.932 118.700 0.033 0.000 2.336 138 N HA 0.058 4.800 4.740 0.003 0.000 0.189 138 N C 0.887 176.411 175.510 0.024 0.000 1.113 138 N CA 0.506 53.568 53.050 0.020 0.000 0.858 138 N CB 0.338 38.832 38.487 0.011 0.000 0.970 138 N HN 0.741 nan 8.380 nan 0.000 0.471 139 T N -1.784 112.793 114.554 0.038 0.000 2.788 139 T HA 0.182 4.534 4.350 0.003 0.000 0.280 139 T C 0.585 175.305 174.700 0.033 0.000 0.984 139 T CA -0.370 61.757 62.100 0.045 0.000 0.972 139 T CB 1.190 70.105 68.868 0.080 0.000 1.039 139 T HN -0.163 nan 8.240 nan 0.000 0.530 140 D N 0.295 120.715 120.400 0.034 0.000 2.325 140 D HA 0.203 4.845 4.640 0.003 0.000 0.234 140 D C 0.369 176.683 176.300 0.023 0.000 1.122 140 D CA 0.029 54.043 54.000 0.025 0.000 0.850 140 D CB -0.313 40.500 40.800 0.022 0.000 0.921 140 D HN 0.452 nan 8.370 nan 0.000 0.513 141 L N 2.645 123.883 121.223 0.025 0.000 2.499 141 L HA 0.097 4.439 4.340 0.003 0.000 0.273 141 L C -1.739 175.127 176.870 -0.007 0.000 1.195 141 L CA -1.295 53.550 54.840 0.007 0.000 0.882 141 L CB 0.147 42.195 42.059 -0.017 0.000 1.133 141 L HN -0.194 nan 8.230 nan 0.000 0.483 142 P HA 0.038 nan 4.420 nan 0.000 0.269 142 P C 0.278 177.563 177.300 -0.026 0.000 1.215 142 P CA -0.152 62.941 63.100 -0.012 0.000 0.780 142 P CB 0.789 32.482 31.700 -0.011 0.000 0.898 143 S N 0.872 116.561 115.700 -0.018 0.000 2.382 143 S HA -0.146 4.326 4.470 0.003 0.000 0.228 143 S C 1.249 175.827 174.600 -0.037 0.000 1.027 143 S CA 1.556 59.743 58.200 -0.023 0.000 0.991 143 S CB -0.611 62.584 63.200 -0.009 0.000 0.823 143 S HN 0.550 nan 8.310 nan 0.000 0.469 144 D N 1.319 121.700 120.400 -0.032 0.000 2.178 144 D HA -0.063 4.579 4.640 0.003 0.000 0.202 144 D C 2.136 178.404 176.300 -0.053 0.000 0.974 144 D CA 0.917 54.895 54.000 -0.037 0.000 0.841 144 D CB -0.248 40.535 40.800 -0.027 0.000 0.953 144 D HN 0.484 nan 8.370 nan 0.000 0.478 145 Q N -0.171 119.594 119.800 -0.059 0.000 2.187 145 Q HA 0.024 4.366 4.340 0.003 0.000 0.199 145 Q C 2.374 178.289 176.000 -0.141 0.000 0.957 145 Q CA 0.415 56.167 55.803 -0.085 0.000 0.857 145 Q CB 0.179 28.874 28.738 -0.072 0.000 0.929 145 Q HN 0.338 nan 8.270 nan 0.000 0.453 146 I N 0.960 121.449 120.570 -0.134 0.000 2.163 146 I HA -0.322 3.850 4.170 0.003 0.000 0.243 146 I C 2.443 178.477 176.117 -0.137 0.000 1.085 146 I CA 1.143 62.344 61.300 -0.164 0.000 1.347 146 I CB -0.450 37.483 38.000 -0.112 0.000 1.044 146 I HN 0.170 nan 8.210 nan 0.000 0.408 147 A N 0.851 123.614 122.820 -0.093 0.000 1.902 147 A HA -0.213 4.109 4.320 0.003 0.000 0.217 147 A C 2.300 179.836 177.584 -0.081 0.000 1.181 147 A CA 1.576 53.567 52.037 -0.076 0.000 0.623 147 A CB -0.435 18.533 19.000 -0.053 0.000 0.818 147 A HN 0.359 nan 8.150 nan 0.000 0.443 148 K N -0.591 119.758 120.400 -0.085 0.000 2.211 148 K HA -0.007 4.315 4.320 0.003 0.000 0.203 148 K C 1.718 178.262 176.600 -0.093 0.000 1.050 148 K CA 1.273 57.515 56.287 -0.075 0.000 0.945 148 K CB -0.296 32.167 32.500 -0.062 0.000 0.732 148 K HN 0.553 nan 8.250 nan 0.000 0.451 149 I N 0.892 121.374 120.570 -0.147 0.000 2.286 149 I HA -0.224 3.948 4.170 0.003 0.000 0.245 149 I C 2.052 178.096 176.117 -0.121 0.000 1.104 149 I CA 1.124 62.316 61.300 -0.179 0.000 1.397 149 I CB -0.032 37.736 38.000 -0.387 0.000 1.072 149 I HN 0.065 nan 8.210 nan 0.000 0.417 150 L N -0.439 120.712 121.223 -0.120 0.000 2.416 150 L HA 0.274 4.616 4.340 0.003 0.000 0.216 150 L C 1.209 178.029 176.870 -0.083 0.000 1.098 150 L CA 0.503 55.284 54.840 -0.099 0.000 0.840 150 L CB -0.326 41.669 42.059 -0.106 0.000 0.981 150 L HN 0.497 nan 8.230 nan 0.000 0.462 151 G N 0.334 109.090 108.800 -0.073 0.000 2.358 151 G HA2 -0.246 3.716 3.960 0.003 0.000 0.198 151 G HA3 -0.246 3.716 3.960 0.003 0.000 0.198 151 G C -0.655 174.213 174.900 -0.053 0.000 1.220 151 G CA -0.359 44.705 45.100 -0.060 0.000 1.187 151 G HN 0.092 nan 8.290 nan 0.000 0.544 152 N N 1.130 119.802 118.700 -0.047 0.000 2.895 152 N HA 0.447 5.189 4.740 0.003 0.000 0.277 152 N C 0.170 175.662 175.510 -0.030 0.000 1.185 152 N CA 0.560 53.589 53.050 -0.034 0.000 1.106 152 N CB -0.139 38.335 38.487 -0.023 0.000 1.422 152 N HN 1.412 nan 8.380 nan 0.000 0.521 153 V N -0.577 119.317 119.914 -0.033 0.000 3.102 153 V HA 0.705 4.827 4.120 0.003 0.000 0.312 153 V C -0.218 175.870 176.094 -0.010 0.000 1.135 153 V CA -0.937 61.350 62.300 -0.021 0.000 1.022 153 V CB 1.787 33.582 31.823 -0.046 0.000 1.056 153 V HN -0.092 nan 8.190 nan 0.000 0.436 154 V N 1.929 121.852 119.914 0.015 0.000 2.513 154 V HA 0.625 4.747 4.120 0.003 0.000 0.299 154 V C -0.275 175.828 176.094 0.014 0.000 1.035 154 V CA -0.448 61.858 62.300 0.010 0.000 0.889 154 V CB 1.896 33.731 31.823 0.020 0.000 0.988 154 V HN 0.807 nan 8.190 nan 0.000 0.440 155 V N 5.869 125.785 119.914 0.003 0.000 2.459 155 V HA 0.520 4.642 4.120 0.003 0.000 0.295 155 V C -0.553 175.549 176.094 0.014 0.000 1.029 155 V CA -0.616 61.688 62.300 0.005 0.000 0.874 155 V CB 1.636 33.454 31.823 -0.008 0.000 0.985 155 V HN 0.532 nan 8.190 nan 0.000 0.438 156 L N 7.665 128.903 121.223 0.025 0.000 2.334 156 L HA 0.680 5.022 4.340 0.003 0.000 0.273 156 L C -2.043 174.851 176.870 0.040 0.000 1.013 156 L CA -1.815 53.041 54.840 0.026 0.000 0.816 156 L CB 2.046 44.119 42.059 0.024 0.000 1.278 156 L HN 0.427 nan 8.230 nan 0.000 0.431 157 P HA -0.013 nan 4.420 nan 0.000 0.274 157 P C -0.866 176.488 177.300 0.092 0.000 1.260 157 P CA -0.363 62.778 63.100 0.068 0.000 0.793 157 P CB 0.336 32.068 31.700 0.053 0.000 1.048 158 Y N 0.789 121.109 120.300 0.033 0.000 2.717 158 Y HA 0.223 4.775 4.550 0.004 0.000 0.330 158 Y C -0.073 175.849 175.900 0.037 0.000 1.217 158 Y CA 0.633 58.757 58.100 0.040 0.000 1.506 158 Y CB -0.412 38.063 38.460 0.025 0.000 1.268 158 Y HN 0.103 nan 8.280 nan 0.000 0.561 159 I N 8.643 128.753 120.570 -0.767 0.000 2.569 159 I HA 0.321 4.493 4.170 0.003 0.000 0.290 159 I C -2.409 173.148 176.117 -0.932 0.000 1.088 159 I CA -2.352 58.551 61.300 -0.663 0.000 1.047 159 I CB 2.195 40.041 38.000 -0.257 0.000 1.237 159 I HN 0.511 nan 8.210 nan 0.000 0.421 160 P HA 0.109 nan 4.420 nan 0.000 0.266 160 P C -2.488 174.691 177.300 -0.202 0.000 1.195 160 P CA -0.748 62.139 63.100 -0.354 0.000 0.768 160 P CB -0.246 31.398 31.700 -0.092 0.000 0.838 161 P HA 0.281 nan 4.420 nan 0.000 0.264 161 P C 0.389 177.704 177.300 0.025 0.000 1.193 161 P CA 0.896 63.961 63.100 -0.058 0.000 0.763 161 P CB 0.302 31.942 31.700 -0.099 0.000 0.810 162 G N 1.426 110.271 108.800 0.075 0.000 2.356 162 G HA2 -0.065 3.897 3.960 0.003 0.000 0.266 162 G HA3 -0.065 3.897 3.960 0.003 0.000 0.266 162 G C -0.335 174.646 174.900 0.136 0.000 1.312 162 G CA -0.606 44.566 45.100 0.120 0.000 0.922 162 G HN 0.321 nan 8.290 nan 0.000 0.480 163 F N 1.107 121.058 119.950 0.001 0.000 2.163 163 F HA 0.085 4.613 4.527 0.000 0.000 0.297 163 F C 3.000 178.785 175.800 -0.025 0.000 1.094 163 F CA 2.799 60.768 58.000 -0.051 0.000 1.290 163 F CB -0.270 38.650 39.000 -0.133 0.000 1.017 163 F HN 0.405 nan 8.300 nan 0.000 0.483 164 T N 1.403 115.953 114.554 -0.006 0.000 2.759 164 T HA -0.228 4.124 4.350 0.003 0.000 0.269 164 T C 1.901 176.533 174.700 -0.113 0.000 1.042 164 T CA 1.553 63.603 62.100 -0.083 0.000 1.140 164 T CB -0.648 68.210 68.868 -0.016 0.000 0.864 164 T HN 0.257 nan 8.240 nan 0.000 0.455 165 L N 1.608 122.787 121.223 -0.073 0.000 2.017 165 L HA 0.041 4.383 4.340 0.003 0.000 0.208 165 L C 2.607 179.445 176.870 -0.054 0.000 1.073 165 L CA 2.033 56.841 54.840 -0.053 0.000 0.745 165 L CB -1.107 40.946 42.059 -0.009 0.000 0.894 165 L HN 0.214 nan 8.230 nan 0.000 0.432 166 A N -0.551 122.224 122.820 -0.075 0.000 1.902 166 A HA -0.197 4.125 4.320 0.003 0.000 0.217 166 A C 2.277 179.885 177.584 0.040 0.000 1.181 166 A CA 1.801 53.832 52.037 -0.010 0.000 0.623 166 A CB -0.535 18.436 19.000 -0.049 0.000 0.818 166 A HN 0.507 nan 8.150 nan 0.000 0.443 167 K N -0.396 119.891 120.400 -0.187 0.000 2.057 167 K HA -0.136 4.186 4.320 0.003 0.000 0.207 167 K C 1.812 178.327 176.600 -0.142 0.000 1.049 167 K CA 1.274 57.413 56.287 -0.246 0.000 0.931 167 K CB -0.210 32.089 32.500 -0.335 0.000 0.714 167 K HN 0.458 nan 8.250 nan 0.000 0.440 168 E N 0.958 121.100 120.200 -0.097 0.000 2.072 168 E HA -0.061 4.291 4.350 0.003 0.000 0.191 168 E C 1.314 177.903 176.600 -0.019 0.000 0.985 168 E CA 0.308 56.675 56.400 -0.055 0.000 0.801 168 E CB -0.279 29.393 29.700 -0.045 0.000 0.750 168 E HN -0.021 nan 8.360 nan 0.000 0.452 172 C N 0.341 119.660 119.300 0.030 0.000 2.563 172 C HA 0.401 4.863 4.460 0.003 0.000 0.268 172 C C 1.282 176.297 174.990 0.041 0.000 1.365 172 C CA -0.710 58.324 59.018 0.027 0.000 1.754 172 C CB -1.758 26.000 27.740 0.030 0.000 1.932 172 C HN 0.214 nan 8.230 nan 0.000 0.536 173 F N 3.633 123.555 119.950 -0.047 0.000 2.608 173 F HA 0.363 4.894 4.527 0.007 0.000 0.380 173 F C 0.168 175.935 175.800 -0.055 0.000 1.083 173 F CA 0.989 58.949 58.000 -0.067 0.000 1.266 173 F CB 0.382 39.299 39.000 -0.137 0.000 1.076 173 F HN 0.082 nan 8.300 nan 0.000 0.574 174 K N 3.896 123.743 120.400 -0.923 0.000 2.371 174 K HA 0.650 4.972 4.320 0.003 0.000 0.251 174 K C -0.120 175.958 176.600 -0.870 0.000 0.934 174 K CA -0.581 55.313 56.287 -0.655 0.000 0.798 174 K CB 1.304 33.621 32.500 -0.304 0.000 1.204 174 K HN 0.879 nan 8.250 nan 0.000 0.427 175 K N -0.140 119.991 120.400 -0.447 0.000 2.569 175 K HA 0.304 4.626 4.320 0.003 0.000 0.280 175 K C 1.423 177.943 176.600 -0.134 0.000 0.984 175 K CA 0.966 57.130 56.287 -0.204 0.000 1.064 175 K CB -1.203 31.256 32.500 -0.069 0.000 0.866 175 K HN 1.798 nan 8.250 nan 0.000 0.492 176 G N 0.383 109.191 108.800 0.013 0.000 2.205 176 G HA2 -0.252 3.710 3.960 0.003 0.000 0.261 176 G HA3 -0.252 3.710 3.960 0.003 0.000 0.261 176 G C 0.480 175.420 174.900 0.067 0.000 0.980 176 G CA 0.560 45.696 45.100 0.061 0.000 0.632 176 G HN 1.876 nan 8.290 nan 0.000 0.533 177 I N -2.296 118.301 120.570 0.045 0.000 2.823 177 I HA 0.618 4.790 4.170 0.003 0.000 0.290 177 I C 0.642 176.891 176.117 0.221 0.000 1.091 177 I CA -0.419 60.935 61.300 0.090 0.000 1.365 177 I CB 0.727 38.752 38.000 0.041 0.000 1.427 177 I HN -0.158 nan 8.210 nan 0.000 0.583 178 D N 2.689 123.133 120.400 0.074 0.000 2.367 178 D HA 0.277 4.919 4.640 0.003 0.000 0.207 178 D C 0.557 176.656 176.300 -0.334 0.000 1.034 178 D CA 0.474 54.428 54.000 -0.077 0.000 0.861 178 D CB 1.075 41.810 40.800 -0.108 0.000 0.943 178 D HN 0.853 nan 8.370 nan 0.000 0.515 179 G N 0.084 108.781 108.800 -0.173 0.000 2.579 179 G HA2 0.510 4.472 3.960 0.003 0.000 0.292 179 G HA3 0.510 4.472 3.960 0.003 0.000 0.292 179 G C -1.699 173.235 174.900 0.057 0.000 1.484 179 G CA -0.720 44.210 45.100 -0.284 0.000 0.813 179 G HN -0.012 nan 8.290 nan 0.000 0.515 180 I N 0.988 121.621 120.570 0.105 0.000 2.418 180 I HA 0.384 4.555 4.170 0.003 0.000 0.287 180 I C -0.324 175.820 176.117 0.043 0.000 1.008 180 I CA -1.075 60.309 61.300 0.140 0.000 1.104 180 I CB 2.150 40.299 38.000 0.248 0.000 1.264 180 I HN 0.164 nan 8.210 nan 0.000 0.438 181 V N 7.428 127.352 119.914 0.017 0.000 2.407 181 V HA 0.369 4.491 4.120 0.003 0.000 0.278 181 V C 0.051 176.161 176.094 0.026 0.000 1.037 181 V CA -0.464 61.836 62.300 0.000 0.000 0.900 181 V CB 1.536 33.348 31.823 -0.019 0.000 0.983 181 V HN 0.461 nan 8.190 nan 0.000 0.459 182 L N 6.099 127.345 121.223 0.038 0.000 2.301 182 L HA 0.528 4.870 4.340 0.003 0.000 0.278 182 L C 0.517 177.466 176.870 0.133 0.000 1.022 182 L CA -0.543 54.340 54.840 0.072 0.000 0.854 182 L CB 0.832 42.906 42.059 0.026 0.000 1.226 182 L HN 0.565 nan 8.230 nan 0.000 0.429 183 R N 3.673 124.251 120.500 0.130 0.000 2.585 183 R HA 0.048 4.390 4.340 0.003 0.000 0.275 183 R C 0.346 176.793 176.300 0.246 0.000 1.018 183 R CA -0.030 56.158 56.100 0.147 0.000 1.072 183 R CB 0.164 30.536 30.300 0.119 0.000 0.953 183 R HN 0.502 nan 8.270 nan 0.000 0.419 184 K N 0.166 120.673 120.400 0.178 0.000 3.209 184 K HA -0.346 3.976 4.320 0.003 0.000 0.289 184 K C 0.391 177.135 176.600 0.240 0.000 1.191 184 K CA 1.728 58.105 56.287 0.151 0.000 0.851 184 K CB -1.407 31.110 32.500 0.028 0.000 1.242 184 K HN 0.856 nan 8.250 nan 0.000 0.480 185 H N -2.134 117.006 119.070 0.118 0.000 1.985 185 H HA 0.260 4.817 4.556 0.003 0.000 0.159 185 H C 0.957 176.324 175.328 0.064 0.000 1.010 185 H CA 0.302 56.384 56.048 0.057 0.000 1.075 185 H CB 1.496 31.333 29.762 0.124 0.000 0.963 185 H HN 0.233 nan 8.280 nan 0.000 0.330 186 G N 1.057 109.966 108.800 0.182 0.000 2.512 186 G HA2 0.276 4.238 3.960 0.003 0.000 0.181 186 G HA3 0.276 4.238 3.960 0.003 0.000 0.181 186 G C -2.201 172.752 174.900 0.088 0.000 1.173 186 G CA -0.166 45.021 45.100 0.146 0.000 0.988 186 G HN 0.292 nan 8.290 nan 0.000 0.485 187 L N -0.110 121.190 121.223 0.130 0.000 2.422 187 L HA 0.888 5.230 4.340 0.003 0.000 0.264 187 L C -1.389 175.610 176.870 0.215 0.000 0.984 187 L CA -0.702 54.169 54.840 0.051 0.000 0.819 187 L CB 1.936 43.888 42.059 -0.178 0.000 1.330 187 L HN 0.568 nan 8.230 nan 0.000 0.410 188 L N 3.632 124.913 121.223 0.096 0.000 2.333 188 L HA 0.786 5.128 4.340 0.003 0.000 0.280 188 L C -0.192 176.617 176.870 -0.101 0.000 1.004 188 L CA -0.322 54.593 54.840 0.127 0.000 0.820 188 L CB 2.079 44.232 42.059 0.156 0.000 1.247 188 L HN 0.814 nan 8.230 nan 0.000 0.416 189 T N -0.889 113.593 114.554 -0.120 0.000 2.907 189 T HA 0.890 5.242 4.350 0.003 0.000 0.290 189 T C -0.695 173.748 174.700 -0.428 0.000 1.066 189 T CA -0.671 61.046 62.100 -0.639 0.000 1.012 189 T CB 2.112 70.788 68.868 -0.320 0.000 1.184 189 T HN 0.323 nan 8.240 nan 0.000 0.522 190 F N -2.402 117.532 119.950 -0.027 0.000 2.773 190 F HA 0.903 5.433 4.527 0.005 0.000 0.314 190 F C -0.155 175.382 175.800 -0.438 0.000 1.160 190 F CA -0.783 57.149 58.000 -0.114 0.000 0.920 190 F CB 1.140 40.118 39.000 -0.038 0.000 1.323 190 F HN 1.132 nan 8.300 nan 0.000 0.457 191 G N -0.074 108.609 108.800 -0.194 0.000 2.342 191 G HA2 0.338 4.299 3.960 0.003 0.000 0.297 191 G HA3 0.338 4.299 3.960 0.003 0.000 0.297 191 G C -1.278 173.727 174.900 0.175 0.000 1.313 191 G CA -0.588 44.287 45.100 -0.376 0.000 0.830 191 G HN 0.530 nan 8.290 nan 0.000 0.506 192 D N -0.209 120.339 120.400 0.246 0.000 2.277 192 D HA 0.121 4.763 4.640 0.003 0.000 0.208 192 D C 1.615 178.109 176.300 0.323 0.000 0.962 192 D CA 1.907 56.116 54.000 0.348 0.000 0.865 192 D CB 0.329 41.287 40.800 0.264 0.000 0.939 192 D HN 0.681 nan 8.370 nan 0.000 0.510 193 T N -4.645 109.946 114.554 0.062 0.000 2.901 193 T HA 0.543 4.895 4.350 0.003 0.000 0.293 193 T C 1.333 175.512 174.700 -0.869 0.000 1.084 193 T CA -0.400 61.511 62.100 -0.314 0.000 1.008 193 T CB 1.760 70.514 68.868 -0.189 0.000 1.170 193 T HN -0.116 nan 8.240 nan 0.000 0.509 194 G N 0.335 108.242 108.800 -1.488 0.000 2.421 194 G HA2 -0.163 3.799 3.960 0.003 0.000 0.216 194 G HA3 -0.163 3.799 3.960 0.003 0.000 0.216 194 G C 1.297 175.596 174.900 -1.002 0.000 1.171 194 G CA 1.039 45.476 45.100 -1.104 0.000 0.775 194 G HN 0.875 nan 8.290 nan 0.000 0.543 195 K N 0.346 119.887 120.400 -1.431 0.000 2.063 195 K HA -0.124 4.198 4.320 0.003 0.000 0.208 195 K C 2.379 178.530 176.600 -0.748 0.000 1.048 195 K CA 1.601 56.813 56.287 -1.791 0.000 0.928 195 K CB -0.193 31.468 32.500 -1.398 0.000 0.713 195 K HN 0.410 nan 8.250 nan 0.000 0.442 196 E N -0.312 119.597 120.200 -0.485 0.000 2.058 196 E HA -0.226 4.126 4.350 0.003 0.000 0.194 196 E C 1.931 178.387 176.600 -0.240 0.000 0.997 196 E CA 1.288 57.520 56.400 -0.281 0.000 0.801 196 E CB -0.143 29.441 29.700 -0.193 0.000 0.746 196 E HN 0.457 nan 8.360 nan 0.000 0.450 197 A N 0.391 123.078 122.820 -0.221 0.000 1.902 197 A HA -0.221 4.101 4.320 0.003 0.000 0.217 197 A C 2.023 179.570 177.584 -0.061 0.000 1.181 197 A CA 1.508 53.471 52.037 -0.123 0.000 0.623 197 A CB -0.786 18.223 19.000 0.015 0.000 0.818 197 A HN 0.437 nan 8.150 nan 0.000 0.443 198 Y N 1.193 121.375 120.300 -0.196 0.000 2.114 198 Y HA -0.215 4.337 4.550 0.003 0.000 0.284 198 Y C 1.941 177.808 175.900 -0.054 0.000 1.143 198 Y CA 2.092 60.148 58.100 -0.074 0.000 1.135 198 Y CB -0.324 38.126 38.460 -0.017 0.000 0.980 198 Y HN 0.346 nan 8.280 nan 0.000 0.499 199 D N -0.087 120.235 120.400 -0.130 0.000 2.149 199 D HA -0.174 4.468 4.640 0.003 0.000 0.198 199 D C 2.268 178.444 176.300 -0.206 0.000 0.990 199 D CA 1.504 55.398 54.000 -0.176 0.000 0.839 199 D CB -0.292 40.442 40.800 -0.110 0.000 0.948 199 D HN 0.397 nan 8.370 nan 0.000 0.460 200 R N -0.655 119.732 120.500 -0.189 0.000 2.096 200 R HA -0.108 4.234 4.340 0.003 0.000 0.235 200 R C 2.191 178.366 176.300 -0.209 0.000 1.127 200 R CA 0.968 56.949 56.100 -0.199 0.000 0.968 200 R CB -0.304 29.847 30.300 -0.248 0.000 0.861 200 R HN 0.333 nan 8.270 nan 0.000 0.440 201 H N 0.295 119.196 119.070 -0.281 0.000 2.321 201 H HA -0.071 4.486 4.556 0.003 0.000 0.300 201 H C 1.858 177.031 175.328 -0.259 0.000 1.087 201 H CA 1.746 57.643 56.048 -0.251 0.000 1.319 201 H CB 0.182 29.811 29.762 -0.222 0.000 1.379 201 H HN 0.002 nan 8.280 nan 0.000 0.501 202 I N 0.676 121.096 120.570 -0.250 0.000 2.179 202 I HA -0.268 3.904 4.170 0.003 0.000 0.242 202 I C 1.955 177.981 176.117 -0.151 0.000 1.088 202 I CA 1.090 62.250 61.300 -0.233 0.000 1.357 202 I CB -1.162 36.631 38.000 -0.345 0.000 1.051 202 I HN 0.392 nan 8.210 nan 0.000 0.409 203 N N 1.082 119.690 118.700 -0.153 0.000 2.061 203 N HA -0.173 4.569 4.740 0.003 0.000 0.193 203 N C 1.987 177.432 175.510 -0.109 0.000 1.030 203 N CA 1.427 54.411 53.050 -0.109 0.000 0.856 203 N CB -0.283 38.141 38.487 -0.105 0.000 1.023 203 N HN 0.362 nan 8.380 nan 0.000 0.424 204 I N 0.216 120.695 120.570 -0.151 0.000 2.286 204 I HA -0.177 3.995 4.170 0.003 0.000 0.245 204 I C 2.114 178.155 176.117 -0.126 0.000 1.104 204 I CA 0.596 61.804 61.300 -0.152 0.000 1.397 204 I CB -0.109 37.762 38.000 -0.214 0.000 1.072 204 I HN -0.101 nan 8.210 nan 0.000 0.417 205 V N 0.627 120.459 119.914 -0.137 0.000 2.358 205 V HA -0.243 3.879 4.120 0.003 0.000 0.246 205 V C 2.637 178.709 176.094 -0.036 0.000 1.047 205 V CA 2.118 64.369 62.300 -0.081 0.000 1.035 205 V CB -0.707 31.083 31.823 -0.055 0.000 0.658 205 V HN 0.605 nan 8.190 nan 0.000 0.452 206 S N 0.528 116.205 115.700 -0.039 0.000 2.402 206 S HA -0.207 4.265 4.470 0.003 0.000 0.229 206 S C 2.054 176.655 174.600 0.002 0.000 1.021 206 S CA 1.193 59.385 58.200 -0.013 0.000 0.974 206 S CB -0.445 62.744 63.200 -0.018 0.000 0.800 206 S HN 0.582 nan 8.310 nan 0.000 0.484 207 R N 1.400 121.893 120.500 -0.012 0.000 2.096 207 R HA 0.113 4.455 4.340 0.003 0.000 0.235 207 R C 2.787 179.113 176.300 0.044 0.000 1.127 207 R CA 1.255 57.360 56.100 0.008 0.000 0.968 207 R CB -0.799 29.487 30.300 -0.024 0.000 0.861 207 R HN 0.572 nan 8.270 nan 0.000 0.440 208 A N 1.163 123.994 122.820 0.020 0.000 1.877 208 A HA -0.231 4.091 4.320 0.003 0.000 0.216 208 A C 2.059 179.712 177.584 0.115 0.000 1.186 208 A CA 1.494 53.564 52.037 0.056 0.000 0.620 208 A CB -0.457 18.551 19.000 0.014 0.000 0.822 208 A HN 0.367 nan 8.150 nan 0.000 0.443 209 E N -0.321 119.920 120.200 0.067 0.000 2.031 209 E HA -0.228 4.124 4.350 0.003 0.000 0.193 209 E C 1.864 178.503 176.600 0.064 0.000 0.994 209 E CA 1.139 57.574 56.400 0.059 0.000 0.800 209 E CB -0.176 29.544 29.700 0.034 0.000 0.752 209 E HN 0.529 nan 8.360 nan 0.000 0.447 210 N N 0.275 119.013 118.700 0.063 0.000 2.069 210 N HA -0.232 4.510 4.740 0.003 0.000 0.196 210 N C 1.632 177.187 175.510 0.076 0.000 1.024 210 N CA 1.392 54.478 53.050 0.059 0.000 0.869 210 N CB -0.596 37.931 38.487 0.065 0.000 1.035 210 N HN 0.221 nan 8.380 nan 0.000 0.434 211 F N 1.840 121.784 119.950 -0.010 0.000 2.163 211 F HA 0.027 4.556 4.527 0.004 0.000 0.297 211 F C 2.091 177.888 175.800 -0.006 0.000 1.094 211 F CA 0.826 58.821 58.000 -0.009 0.000 1.290 211 F CB -0.175 38.819 39.000 -0.011 0.000 1.017 211 F HN 0.046 nan 8.300 nan 0.000 0.483 212 I N -1.213 119.370 120.570 0.022 0.000 3.564 212 I HA 0.216 4.388 4.170 0.003 0.000 0.294 212 I C 1.493 177.554 176.117 -0.093 0.000 1.289 212 I CA 0.124 61.376 61.300 -0.080 0.000 1.325 212 I CB -1.481 36.558 38.000 0.065 0.000 1.039 212 I HN 0.075 nan 8.210 nan 0.000 0.474 213 R N 0.000 120.457 120.500 -0.072 0.000 2.786 213 R HA 0.000 4.342 4.340 0.003 0.000 0.208 213 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 213 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535