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 2lal_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FSPDQQNLIF QGDGYTTKGK LTLTKAVKST VGRALYSTPI DATA SEQUENCE HIWDRDTGNV ANFVTSFTFV IDAPSSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKEYD KTSQTVAVEF DTFYNAAWDP SNKERHIGID VNSIKSVNTK DATA SEQUENCE SWNLQNGERA NVVIAFNAAT NVLTVTLTYP N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.116 62.100 0.027 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 E N 2.062 122.289 120.200 0.045 0.000 2.183 2 E HA 0.686 5.037 4.350 0.001 0.000 0.271 2 E C -0.040 176.597 176.600 0.061 0.000 0.919 2 E CA -1.033 55.406 56.400 0.064 0.000 0.781 2 E CB 2.124 31.883 29.700 0.099 0.000 1.140 2 E HN 0.647 nan 8.360 nan 0.000 0.402 3 T N -0.637 113.954 114.554 0.061 0.000 2.907 3 T HA 0.642 4.993 4.350 0.001 0.000 0.290 3 T C -0.275 174.468 174.700 0.071 0.000 1.066 3 T CA -0.658 61.480 62.100 0.063 0.000 1.012 3 T CB 2.155 71.052 68.868 0.049 0.000 1.184 3 T HN 0.277 nan 8.240 nan 0.000 0.522 4 T N 0.620 115.216 114.554 0.070 0.000 2.982 4 T HA 0.697 5.048 4.350 0.001 0.000 0.321 4 T C -1.693 173.037 174.700 0.050 0.000 1.229 4 T CA -0.503 61.648 62.100 0.085 0.000 1.044 4 T CB 1.569 70.505 68.868 0.113 0.000 1.184 4 T HN 1.155 nan 8.240 nan 0.000 0.477 5 S N 2.901 118.641 115.700 0.067 0.000 2.535 5 S HA 0.879 5.350 4.470 0.001 0.000 0.272 5 S C -1.877 172.770 174.600 0.077 0.000 1.149 5 S CA -0.713 57.481 58.200 -0.010 0.000 0.888 5 S CB 1.029 64.220 63.200 -0.015 0.000 1.110 5 S HN 0.915 nan 8.310 nan 0.000 0.463 6 F N 0.426 120.329 119.950 -0.078 0.000 2.719 6 F HA 0.848 5.376 4.527 0.001 0.000 0.309 6 F C -1.167 174.587 175.800 -0.077 0.000 1.138 6 F CA -0.585 57.370 58.000 -0.076 0.000 0.943 6 F CB 1.234 40.165 39.000 -0.116 0.000 1.304 6 F HN 0.611 nan 8.300 nan 0.000 0.445 7 S N 2.697 118.571 115.700 0.289 0.000 2.668 7 S HA 0.772 5.242 4.470 0.001 0.000 0.277 7 S C -1.630 173.066 174.600 0.159 0.000 1.170 7 S CA -0.546 57.739 58.200 0.143 0.000 0.994 7 S CB 0.644 63.866 63.200 0.037 0.000 1.051 7 S HN 0.714 nan 8.310 nan 0.000 0.484 8 I N 4.689 125.318 120.570 0.098 0.000 2.410 8 I HA 0.320 4.490 4.170 0.001 0.000 0.286 8 I C 1.067 177.070 176.117 -0.190 0.000 1.009 8 I CA -0.638 60.579 61.300 -0.138 0.000 1.111 8 I CB 2.037 39.815 38.000 -0.371 0.000 1.262 8 I HN 0.789 nan 8.210 nan 0.000 0.443 9 T N 1.055 115.516 114.554 -0.155 0.000 3.054 9 T HA 0.257 4.607 4.350 0.001 0.000 0.255 9 T C 0.297 174.953 174.700 -0.074 0.000 1.035 9 T CA -0.100 61.956 62.100 -0.073 0.000 0.941 9 T CB 0.178 69.034 68.868 -0.019 0.000 1.026 9 T HN 0.455 nan 8.240 nan 0.000 0.533 10 K N 0.463 120.751 120.400 -0.187 0.000 2.589 10 K HA 0.508 4.828 4.320 0.001 0.000 0.253 10 K C -2.013 174.462 176.600 -0.208 0.000 0.974 10 K CA -0.614 55.621 56.287 -0.086 0.000 0.835 10 K CB 1.047 33.537 32.500 -0.017 0.000 1.272 10 K HN 0.092 nan 8.250 nan 0.000 0.444 11 F N 2.165 122.154 119.950 0.065 0.000 2.420 11 F HA 0.335 4.863 4.527 0.001 0.000 0.352 11 F C 0.647 176.482 175.800 0.059 0.000 1.108 11 F CA -0.224 57.820 58.000 0.073 0.000 1.162 11 F CB 1.522 40.573 39.000 0.086 0.000 1.118 11 F HN 0.304 nan 8.300 nan 0.000 0.510 12 S N 5.270 121.080 115.700 0.184 0.000 2.564 12 S HA 0.102 4.572 4.470 0.001 0.000 0.278 12 S C -1.456 173.230 174.600 0.144 0.000 1.333 12 S CA -0.989 57.288 58.200 0.129 0.000 1.048 12 S CB 0.955 64.208 63.200 0.088 0.000 0.900 12 S HN 0.425 nan 8.310 nan 0.000 0.505 13 P HA -0.161 nan 4.420 nan 0.000 0.218 13 P C 0.143 177.493 177.300 0.082 0.000 1.152 13 P CA 1.391 64.536 63.100 0.076 0.000 0.857 13 P CB 0.029 31.763 31.700 0.056 0.000 0.787 14 D N -0.340 120.114 120.400 0.090 0.000 2.514 14 D HA 0.062 4.703 4.640 0.001 0.000 0.267 14 D C -0.303 176.073 176.300 0.127 0.000 1.165 14 D CA -0.345 53.713 54.000 0.097 0.000 0.958 14 D CB -0.496 40.341 40.800 0.062 0.000 0.992 14 D HN -0.149 nan 8.370 nan 0.000 0.506 15 Q N 2.064 121.990 119.800 0.211 0.000 2.452 15 Q HA 0.074 4.414 4.340 0.001 0.000 0.230 15 Q C 0.668 176.754 176.000 0.144 0.000 1.180 15 Q CA 0.128 56.053 55.803 0.205 0.000 0.914 15 Q CB 1.210 30.155 28.738 0.345 0.000 1.408 15 Q HN 0.596 nan 8.270 nan 0.000 0.520 16 Q N 1.016 120.851 119.800 0.060 0.000 2.436 16 Q HA -0.111 4.230 4.340 0.001 0.000 0.209 16 Q C 0.628 176.581 176.000 -0.077 0.000 0.965 16 Q CA 0.768 56.575 55.803 0.007 0.000 0.910 16 Q CB 0.404 29.139 28.738 -0.006 0.000 0.980 16 Q HN 0.528 nan 8.270 nan 0.000 0.491 17 N N -0.550 118.078 118.700 -0.120 0.000 2.295 17 N HA 0.060 4.800 4.740 0.001 0.000 0.221 17 N C -0.715 174.578 175.510 -0.361 0.000 1.129 17 N CA 0.084 52.965 53.050 -0.281 0.000 0.836 17 N CB 0.320 38.621 38.487 -0.310 0.000 1.040 17 N HN -0.018 nan 8.380 nan 0.000 0.494 18 L N 0.501 121.561 121.223 -0.272 0.000 2.333 18 L HA 0.567 4.908 4.340 0.001 0.000 0.269 18 L C -0.200 176.394 176.870 -0.461 0.000 1.010 18 L CA -1.116 53.476 54.840 -0.414 0.000 0.818 18 L CB 1.872 43.600 42.059 -0.551 0.000 1.306 18 L HN 0.029 nan 8.230 nan 0.000 0.430 19 I N 2.376 122.666 120.570 -0.467 0.000 2.339 19 I HA 0.329 4.500 4.170 0.001 0.000 0.290 19 I C -0.845 175.021 176.117 -0.418 0.000 0.994 19 I CA -0.260 60.846 61.300 -0.324 0.000 1.191 19 I CB 0.802 38.688 38.000 -0.191 0.000 1.343 19 I HN 0.275 nan 8.210 nan 0.000 0.458 20 F N 4.545 124.491 119.950 -0.005 0.000 2.425 20 F HA 0.575 5.103 4.527 0.001 0.000 0.331 20 F C 0.244 176.048 175.800 0.008 0.000 1.085 20 F CA -0.411 57.596 58.000 0.012 0.000 1.028 20 F CB 1.317 40.338 39.000 0.035 0.000 1.177 20 F HN 0.354 nan 8.300 nan 0.000 0.487 21 Q N 0.702 120.622 119.800 0.201 0.000 2.377 21 Q HA 0.545 4.886 4.340 0.001 0.000 0.279 21 Q C 0.134 176.191 176.000 0.094 0.000 1.049 21 Q CA -0.539 55.324 55.803 0.101 0.000 0.825 21 Q CB 2.726 31.491 28.738 0.044 0.000 1.401 21 Q HN 0.922 nan 8.270 nan 0.000 0.404 22 G N 2.049 110.883 108.800 0.057 0.000 2.550 22 G HA2 -0.334 3.626 3.960 0.001 0.000 0.277 22 G HA3 -0.334 3.626 3.960 0.001 0.000 0.277 22 G C -0.066 174.874 174.900 0.067 0.000 1.190 22 G CA 0.541 45.670 45.100 0.048 0.000 0.971 22 G HN 0.720 nan 8.290 nan 0.000 0.559 23 D N 1.765 122.214 120.400 0.082 0.000 2.340 23 D HA 0.374 5.015 4.640 0.001 0.000 0.220 23 D C 1.623 178.056 176.300 0.221 0.000 1.039 23 D CA 1.038 55.098 54.000 0.101 0.000 0.866 23 D CB -0.421 40.438 40.800 0.098 0.000 0.913 23 D HN 0.857 nan 8.370 nan 0.000 0.523 24 G N 1.048 109.979 108.800 0.218 0.000 2.109 24 G HA2 0.202 4.162 3.960 0.001 0.000 0.249 24 G HA3 0.202 4.162 3.960 0.001 0.000 0.249 24 G C -0.362 174.647 174.900 0.182 0.000 1.126 24 G CA 0.520 45.797 45.100 0.296 0.000 0.923 24 G HN 0.232 nan 8.290 nan 0.000 0.439 25 Y N -1.050 119.103 120.300 -0.245 0.000 2.750 25 Y HA 0.741 5.291 4.550 0.001 0.000 0.335 25 Y C -0.221 175.420 175.900 -0.431 0.000 1.252 25 Y CA -1.290 56.394 58.100 -0.694 0.000 1.064 25 Y CB 0.485 38.686 38.460 -0.432 0.000 1.321 25 Y HN 0.659 nan 8.280 nan 0.000 0.451 26 T N -0.553 113.721 114.554 -0.468 0.000 2.824 26 T HA 0.664 5.015 4.350 0.001 0.000 0.280 26 T C -0.732 173.888 174.700 -0.133 0.000 0.995 26 T CA -0.529 61.415 62.100 -0.261 0.000 1.009 26 T CB 1.520 70.397 68.868 0.016 0.000 0.955 26 T HN 0.996 nan 8.240 nan 0.000 0.452 27 T N 1.835 116.305 114.554 -0.141 0.000 3.483 27 T HA 0.453 4.803 4.350 0.001 0.000 0.329 27 T C -0.572 174.126 174.700 -0.004 0.000 1.014 27 T CA -0.535 61.557 62.100 -0.014 0.000 1.056 27 T CB 0.464 69.353 68.868 0.036 0.000 1.090 27 T HN 0.883 nan 8.240 nan 0.000 0.460 28 K N 3.023 123.447 120.400 0.040 0.000 3.338 28 K HA -0.132 4.189 4.320 0.001 0.000 0.292 28 K C 0.902 177.545 176.600 0.071 0.000 1.268 28 K CA 1.785 58.101 56.287 0.048 0.000 0.853 28 K CB -1.509 31.012 32.500 0.035 0.000 1.342 28 K HN 1.526 nan 8.250 nan 0.000 0.501 29 G N -1.145 107.720 108.800 0.109 0.000 2.213 29 G HA2 -0.347 3.614 3.960 0.001 0.000 0.236 29 G HA3 -0.347 3.614 3.960 0.001 0.000 0.236 29 G C -0.284 174.772 174.900 0.260 0.000 0.991 29 G CA 0.571 45.766 45.100 0.158 0.000 0.629 29 G HN 0.492 nan 8.290 nan 0.000 0.517 30 K N -0.491 120.000 120.400 0.151 0.000 2.395 30 K HA 0.841 5.162 4.320 0.001 0.000 0.247 30 K C -0.789 175.696 176.600 -0.192 0.000 0.973 30 K CA -1.306 55.023 56.287 0.069 0.000 0.828 30 K CB 2.197 34.709 32.500 0.020 0.000 1.272 30 K HN 0.344 nan 8.250 nan 0.000 0.439 31 L N 1.277 122.198 121.223 -0.504 0.000 2.255 31 L HA 0.375 4.715 4.340 0.001 0.000 0.289 31 L C -1.093 175.573 176.870 -0.340 0.000 1.046 31 L CA 0.364 54.854 54.840 -0.582 0.000 0.816 31 L CB 0.931 42.413 42.059 -0.961 0.000 1.197 31 L HN 0.740 nan 8.230 nan 0.000 0.427 32 T N 6.713 121.016 114.554 -0.419 0.000 2.744 32 T HA 0.354 4.705 4.350 0.001 0.000 0.291 32 T C 1.339 175.953 174.700 -0.142 0.000 0.957 32 T CA -0.224 61.677 62.100 -0.330 0.000 1.002 32 T CB 0.896 69.376 68.868 -0.647 0.000 0.919 32 T HN 0.572 nan 8.240 nan 0.000 0.468 33 L N 2.497 123.731 121.223 0.019 0.000 2.286 33 L HA 0.210 4.550 4.340 0.001 0.000 0.203 33 L C 1.483 178.429 176.870 0.127 0.000 1.068 33 L CA 0.339 55.241 54.840 0.102 0.000 0.811 33 L CB 0.184 42.329 42.059 0.144 0.000 0.989 33 L HN 0.655 nan 8.230 nan 0.000 0.467 34 T N -1.885 112.743 114.554 0.124 0.000 2.909 34 T HA 0.457 4.808 4.350 0.001 0.000 0.299 34 T C -0.556 174.216 174.700 0.120 0.000 1.073 34 T CA -1.000 61.175 62.100 0.125 0.000 0.999 34 T CB 2.401 71.334 68.868 0.109 0.000 1.098 34 T HN -0.012 nan 8.240 nan 0.000 0.477 35 K N 1.422 121.899 120.400 0.128 0.000 2.362 35 K HA 0.706 5.026 4.320 0.001 0.000 0.245 35 K C 0.309 176.952 176.600 0.072 0.000 1.040 35 K CA -0.997 55.350 56.287 0.100 0.000 0.961 35 K CB 0.386 32.948 32.500 0.104 0.000 1.252 35 K HN 0.679 nan 8.250 nan 0.000 0.503 36 A N 1.156 124.008 122.820 0.055 0.000 2.990 36 A HA 0.287 4.607 4.320 0.001 0.000 0.282 36 A C -0.621 176.981 177.584 0.029 0.000 1.688 36 A CA -0.315 51.745 52.037 0.039 0.000 1.391 36 A CB -0.720 18.297 19.000 0.028 0.000 1.112 36 A HN 0.354 nan 8.150 nan 0.000 0.588 37 V N 1.936 121.868 119.914 0.029 0.000 2.876 37 V HA 0.429 4.549 4.120 0.001 0.000 0.312 37 V C -0.274 175.829 176.094 0.015 0.000 1.085 37 V CA -1.058 61.254 62.300 0.020 0.000 0.945 37 V CB 2.054 33.889 31.823 0.021 0.000 1.017 37 V HN 0.774 nan 8.190 nan 0.000 0.428 38 K N 2.529 122.933 120.400 0.007 0.000 2.355 38 K HA 0.356 4.676 4.320 0.001 0.000 0.270 38 K C 0.542 177.143 176.600 0.002 0.000 1.003 38 K CA 0.833 57.119 56.287 -0.001 0.000 0.957 38 K CB 0.786 33.285 32.500 -0.003 0.000 0.939 38 K HN 0.863 nan 8.250 nan 0.000 0.482 39 S N 0.577 116.275 115.700 -0.004 0.000 3.608 39 S HA -0.163 4.307 4.470 0.001 0.000 0.382 39 S C -0.490 174.116 174.600 0.011 0.000 0.945 39 S CA 0.934 59.135 58.200 0.002 0.000 1.256 39 S CB -0.862 62.339 63.200 0.002 0.000 0.913 39 S HN 0.715 nan 8.310 nan 0.000 0.518 40 T N 0.242 114.807 114.554 0.018 0.000 2.883 40 T HA 0.765 5.115 4.350 0.001 0.000 0.296 40 T C -1.063 173.656 174.700 0.032 0.000 1.117 40 T CA 0.068 62.182 62.100 0.024 0.000 1.006 40 T CB 1.951 70.838 68.868 0.031 0.000 1.191 40 T HN 0.725 nan 8.240 nan 0.000 0.508 41 V N 1.247 121.181 119.914 0.032 0.000 2.841 41 V HA 0.946 5.067 4.120 0.001 0.000 0.310 41 V C -0.365 175.757 176.094 0.047 0.000 1.090 41 V CA 0.085 62.404 62.300 0.030 0.000 0.930 41 V CB 1.757 33.582 31.823 0.004 0.000 1.014 41 V HN 1.157 nan 8.190 nan 0.000 0.425 42 G N 5.665 114.500 108.800 0.058 0.000 2.662 42 G HA2 0.778 4.738 3.960 0.001 0.000 0.302 42 G HA3 0.778 4.738 3.960 0.001 0.000 0.302 42 G C -1.379 173.560 174.900 0.065 0.000 1.389 42 G CA -0.872 44.281 45.100 0.087 0.000 0.998 42 G HN 0.800 nan 8.290 nan 0.000 0.502 43 R N 0.117 120.664 120.500 0.078 0.000 2.837 43 R HA 0.831 5.172 4.340 0.001 0.000 0.271 43 R C -1.140 175.215 176.300 0.091 0.000 0.993 43 R CA -1.060 55.084 56.100 0.073 0.000 0.931 43 R CB 2.651 32.982 30.300 0.051 0.000 1.206 43 R HN 0.742 nan 8.270 nan 0.000 0.474 44 A N 2.220 125.054 122.820 0.023 0.000 2.402 44 A HA 0.600 4.920 4.320 0.001 0.000 0.291 44 A C -1.345 176.136 177.584 -0.171 0.000 1.051 44 A CA -0.642 51.311 52.037 -0.140 0.000 0.716 44 A CB 1.020 19.930 19.000 -0.150 0.000 1.223 44 A HN 0.450 nan 8.150 nan 0.000 0.425 45 L N 1.728 122.816 121.223 -0.225 0.000 2.334 45 L HA 0.462 4.802 4.340 0.001 0.000 0.273 45 L C -0.212 176.557 176.870 -0.168 0.000 1.013 45 L CA -0.645 54.074 54.840 -0.202 0.000 0.816 45 L CB 1.270 43.227 42.059 -0.170 0.000 1.278 45 L HN 0.705 nan 8.230 nan 0.000 0.431 46 Y N 0.702 120.857 120.300 -0.241 0.000 2.511 46 Y HA -0.023 4.528 4.550 0.001 0.000 0.332 46 Y C 1.629 177.400 175.900 -0.214 0.000 1.177 46 Y CA 0.710 58.661 58.100 -0.248 0.000 1.422 46 Y CB 1.387 39.729 38.460 -0.198 0.000 1.271 46 Y HN 0.793 nan 8.280 nan 0.000 0.550 47 S N 2.242 117.508 115.700 -0.723 0.000 2.406 47 S HA -0.047 4.424 4.470 0.001 0.000 0.228 47 S C 0.478 174.837 174.600 -0.401 0.000 1.020 47 S CA 0.864 58.772 58.200 -0.486 0.000 0.965 47 S CB -0.675 62.266 63.200 -0.432 0.000 0.798 47 S HN 0.725 nan 8.310 nan 0.000 0.488 48 T N 3.910 118.164 114.554 -0.501 0.000 2.884 48 T HA 0.478 4.828 4.350 0.001 0.000 0.298 48 T C -2.668 172.019 174.700 -0.021 0.000 0.998 48 T CA -1.186 60.810 62.100 -0.174 0.000 1.124 48 T CB 0.969 69.814 68.868 -0.038 0.000 0.931 48 T HN 0.220 nan 8.240 nan 0.000 0.531 49 P HA 0.268 nan 4.420 nan 0.000 0.271 49 P C -0.602 176.707 177.300 0.014 0.000 1.216 49 P CA -0.536 62.547 63.100 -0.030 0.000 0.771 49 P CB 0.365 32.022 31.700 -0.070 0.000 0.864 50 I N 2.340 122.924 120.570 0.024 0.000 2.392 50 I HA 0.189 4.359 4.170 0.001 0.000 0.295 50 I C 0.665 176.831 176.117 0.081 0.000 0.985 50 I CA -0.547 60.788 61.300 0.058 0.000 1.221 50 I CB 0.190 38.206 38.000 0.027 0.000 1.366 50 I HN 0.451 nan 8.210 nan 0.000 0.467 51 H N 5.514 124.579 119.070 -0.007 0.000 2.911 51 H HA 0.285 4.842 4.556 0.001 0.000 0.273 51 H C 0.850 176.192 175.328 0.023 0.000 1.157 51 H CA -0.132 55.903 56.048 -0.023 0.000 1.402 51 H CB 1.134 30.884 29.762 -0.019 0.000 1.463 51 H HN 0.601 nan 8.280 nan 0.000 0.475 52 I N 5.511 126.195 120.570 0.189 0.000 3.081 52 I HA 0.034 4.204 4.170 0.001 0.000 0.274 52 I C -0.175 176.106 176.117 0.273 0.000 1.178 52 I CA 0.017 61.431 61.300 0.191 0.000 1.460 52 I CB 0.329 38.431 38.000 0.170 0.000 1.137 52 I HN 0.547 nan 8.210 nan 0.000 0.443 53 W N -0.275 121.045 121.300 0.033 0.000 3.062 53 W HA 0.490 5.150 4.660 0.001 0.000 0.336 53 W C -1.909 174.548 176.519 -0.103 0.000 1.224 53 W CA -1.068 56.262 57.345 -0.026 0.000 1.159 53 W CB 0.426 29.905 29.460 0.031 0.000 1.454 53 W HN -0.256 nan 8.180 nan 0.000 0.569 54 D N 1.376 121.830 120.400 0.089 0.000 2.471 54 D HA 0.303 4.943 4.640 0.001 0.000 0.245 54 D C 1.049 177.426 176.300 0.128 0.000 1.116 54 D CA -0.451 53.502 54.000 -0.078 0.000 0.853 54 D CB 1.774 42.505 40.800 -0.115 0.000 1.123 54 D HN 0.454 nan 8.370 nan 0.000 0.540 55 R N 2.338 122.826 120.500 -0.020 0.000 2.139 55 R HA -0.183 4.157 4.340 0.001 0.000 0.243 55 R C 0.554 176.952 176.300 0.163 0.000 1.145 55 R CA 1.825 58.028 56.100 0.172 0.000 0.976 55 R CB 0.231 30.533 30.300 0.004 0.000 0.866 55 R HN 0.497 nan 8.270 nan 0.000 0.449 56 D N -1.665 118.791 120.400 0.093 0.000 2.084 56 D HA -0.105 4.535 4.640 0.001 0.000 0.196 56 D C 1.798 178.144 176.300 0.077 0.000 0.985 56 D CA 2.037 56.080 54.000 0.071 0.000 0.826 56 D CB 0.121 40.950 40.800 0.048 0.000 0.978 56 D HN 0.334 nan 8.370 nan 0.000 0.456 57 T N -3.521 111.082 114.554 0.081 0.000 3.044 57 T HA 0.258 4.609 4.350 0.001 0.000 0.255 57 T C 1.851 176.609 174.700 0.097 0.000 1.073 57 T CA 0.472 62.615 62.100 0.072 0.000 1.125 57 T CB 0.224 69.123 68.868 0.051 0.000 0.908 57 T HN 0.204 nan 8.240 nan 0.000 0.480 58 G N 2.132 111.027 108.800 0.158 0.000 2.166 58 G HA2 -0.308 3.652 3.960 0.001 0.000 0.260 58 G HA3 -0.308 3.652 3.960 0.001 0.000 0.260 58 G C -0.091 174.899 174.900 0.150 0.000 0.986 58 G CA 0.189 45.398 45.100 0.182 0.000 0.683 58 G HN 0.679 nan 8.290 nan 0.000 0.527 59 N N -0.769 118.009 118.700 0.131 0.000 2.441 59 N HA 0.410 5.150 4.740 0.001 0.000 0.251 59 N C 0.095 175.709 175.510 0.175 0.000 1.242 59 N CA 0.279 53.395 53.050 0.110 0.000 0.898 59 N CB 1.117 39.640 38.487 0.060 0.000 1.100 59 N HN 0.160 nan 8.380 nan 0.000 0.443 60 V N 0.644 120.656 119.914 0.162 0.000 2.769 60 V HA 0.625 4.746 4.120 0.001 0.000 0.312 60 V C 0.055 176.279 176.094 0.216 0.000 1.061 60 V CA -1.141 61.297 62.300 0.231 0.000 0.931 60 V CB 1.673 33.641 31.823 0.240 0.000 1.010 60 V HN 0.770 nan 8.190 nan 0.000 0.433 61 A N 3.017 125.988 122.820 0.252 0.000 2.425 61 A HA 0.424 4.744 4.320 0.001 0.000 0.249 61 A C 0.265 178.040 177.584 0.319 0.000 1.084 61 A CA -0.355 51.830 52.037 0.246 0.000 0.781 61 A CB -0.145 19.013 19.000 0.262 0.000 1.019 61 A HN 0.842 nan 8.150 nan 0.000 0.490 62 N N 0.806 119.635 118.700 0.216 0.000 2.525 62 N HA 0.571 5.312 4.740 0.001 0.000 0.271 62 N C -0.749 174.926 175.510 0.275 0.000 1.194 62 N CA 0.435 53.590 53.050 0.175 0.000 0.964 62 N CB 0.955 39.474 38.487 0.053 0.000 1.126 62 N HN 0.608 nan 8.380 nan 0.000 0.452 63 F N -1.606 118.443 119.950 0.165 0.000 2.645 63 F HA 0.684 5.211 4.527 0.001 0.000 0.310 63 F C -1.256 174.581 175.800 0.063 0.000 1.102 63 F CA -1.210 56.846 58.000 0.094 0.000 0.952 63 F CB 0.956 40.016 39.000 0.100 0.000 1.326 63 F HN 0.148 nan 8.300 nan 0.000 0.456 64 V N 1.313 121.411 119.914 0.305 0.000 2.686 64 V HA 0.745 4.865 4.120 0.001 0.000 0.306 64 V C -1.410 174.750 176.094 0.110 0.000 1.065 64 V CA 0.025 62.424 62.300 0.164 0.000 0.894 64 V CB 1.940 33.776 31.823 0.022 0.000 1.004 64 V HN 1.237 nan 8.190 nan 0.000 0.424 65 T N 4.458 119.047 114.554 0.058 0.000 2.863 65 T HA 0.790 5.141 4.350 0.001 0.000 0.285 65 T C -0.505 174.156 174.700 -0.065 0.000 1.009 65 T CA 0.174 62.231 62.100 -0.071 0.000 0.989 65 T CB 1.314 70.063 68.868 -0.197 0.000 1.004 65 T HN 1.314 nan 8.240 nan 0.000 0.455 66 S N 3.181 118.861 115.700 -0.034 0.000 2.570 66 S HA 0.942 5.412 4.470 0.001 0.000 0.286 66 S C -1.109 173.567 174.600 0.126 0.000 1.099 66 S CA -0.839 57.320 58.200 -0.069 0.000 0.913 66 S CB 1.462 64.590 63.200 -0.120 0.000 1.085 66 S HN 0.828 nan 8.310 nan 0.000 0.480 67 F N -2.078 117.872 119.950 0.001 0.000 2.693 67 F HA 0.778 5.306 4.527 0.001 0.000 0.309 67 F C -1.017 174.837 175.800 0.090 0.000 1.129 67 F CA -0.907 57.137 58.000 0.074 0.000 0.948 67 F CB 1.110 40.188 39.000 0.129 0.000 1.315 67 F HN 0.507 nan 8.300 nan 0.000 0.447 68 T N 2.824 117.585 114.554 0.345 0.000 2.797 68 T HA 0.704 5.055 4.350 0.001 0.000 0.279 68 T C -1.192 173.711 174.700 0.338 0.000 0.991 68 T CA -0.383 61.844 62.100 0.211 0.000 0.979 68 T CB 1.053 69.991 68.868 0.115 0.000 0.943 68 T HN 0.655 nan 8.240 nan 0.000 0.444 69 F N 1.026 120.963 119.950 -0.021 0.000 2.629 69 F HA 0.917 5.444 4.527 0.001 0.000 0.316 69 F C -1.647 174.076 175.800 -0.129 0.000 1.081 69 F CA -1.425 56.492 58.000 -0.137 0.000 0.954 69 F CB 0.923 39.652 39.000 -0.452 0.000 1.337 69 F HN 0.282 nan 8.300 nan 0.000 0.474 70 V N 2.852 122.673 119.914 -0.154 0.000 2.709 70 V HA 0.487 4.608 4.120 0.001 0.000 0.308 70 V C -0.512 175.561 176.094 -0.035 0.000 1.062 70 V CA -0.750 61.434 62.300 -0.192 0.000 0.901 70 V CB 1.949 33.728 31.823 -0.073 0.000 1.003 70 V HN 0.756 nan 8.190 nan 0.000 0.425 71 I N 3.253 123.812 120.570 -0.018 0.000 2.378 71 I HA 0.439 4.609 4.170 0.001 0.000 0.291 71 I C -0.947 175.201 176.117 0.051 0.000 0.992 71 I CA -0.197 61.165 61.300 0.103 0.000 1.154 71 I CB 1.763 39.899 38.000 0.227 0.000 1.315 71 I HN 0.579 nan 8.210 nan 0.000 0.448 72 D N 6.165 126.593 120.400 0.048 0.000 2.438 72 D HA 0.582 5.223 4.640 0.001 0.000 0.257 72 D C -0.694 175.617 176.300 0.017 0.000 1.148 72 D CA -0.090 53.921 54.000 0.018 0.000 0.902 72 D CB 1.149 41.957 40.800 0.014 0.000 1.062 72 D HN 0.576 nan 8.370 nan 0.000 0.518 73 A N 3.630 126.449 122.820 -0.000 0.000 2.322 73 A HA 0.693 5.013 4.320 0.001 0.000 0.327 73 A C -1.777 175.774 177.584 -0.056 0.000 1.134 73 A CA -1.260 50.768 52.037 -0.016 0.000 0.831 73 A CB 1.165 20.157 19.000 -0.013 0.000 1.288 73 A HN 0.379 nan 8.150 nan 0.000 0.472 74 P HA 0.033 nan 4.420 nan 0.000 0.220 74 P C 0.253 177.450 177.300 -0.171 0.000 1.152 74 P CA 1.528 64.568 63.100 -0.101 0.000 0.812 74 P CB 0.203 31.843 31.700 -0.100 0.000 0.792 75 S N -4.098 111.437 115.700 -0.274 0.000 2.688 75 S HA 0.314 4.785 4.470 0.001 0.000 0.275 75 S C 0.812 175.243 174.600 -0.282 0.000 1.175 75 S CA -0.502 57.495 58.200 -0.337 0.000 0.818 75 S CB 0.857 63.641 63.200 -0.693 0.000 1.157 75 S HN -0.289 nan 8.310 nan 0.000 0.482 76 S N -0.074 115.514 115.700 -0.186 0.000 2.442 76 S HA -0.027 4.444 4.470 0.001 0.000 0.236 76 S C 1.101 175.706 174.600 0.009 0.000 1.007 76 S CA 1.687 59.852 58.200 -0.059 0.000 0.965 76 S CB -0.643 62.567 63.200 0.017 0.000 0.773 76 S HN 0.782 nan 8.310 nan 0.000 0.504 77 Y N -1.096 119.219 120.300 0.025 0.000 2.445 77 Y HA 0.525 5.075 4.550 0.001 0.000 0.247 77 Y C 0.341 176.286 175.900 0.075 0.000 1.129 77 Y CA -0.702 57.424 58.100 0.043 0.000 1.251 77 Y CB -0.212 38.265 38.460 0.028 0.000 1.176 77 Y HN 0.021 nan 8.280 nan 0.000 0.522 78 N N 2.049 120.554 118.700 -0.326 0.000 2.955 78 N HA 0.352 5.093 4.740 0.001 0.000 0.242 78 N C -1.706 173.779 175.510 -0.042 0.000 1.123 78 N CA -0.165 52.817 53.050 -0.114 0.000 0.949 78 N CB 0.762 39.122 38.487 -0.211 0.000 1.214 78 N HN 0.103 nan 8.380 nan 0.000 0.504 79 V N 0.421 120.380 119.914 0.075 0.000 2.668 79 V HA 0.946 5.066 4.120 0.001 0.000 0.304 79 V C -0.329 175.871 176.094 0.176 0.000 1.071 79 V CA -1.078 61.281 62.300 0.097 0.000 0.894 79 V CB 1.004 32.882 31.823 0.092 0.000 1.008 79 V HN 0.538 nan 8.190 nan 0.000 0.425 80 A N 2.181 125.061 122.820 0.101 0.000 2.610 80 A HA 0.755 5.076 4.320 0.001 0.000 0.291 80 A C -0.225 177.404 177.584 0.075 0.000 1.086 80 A CA -0.314 51.761 52.037 0.064 0.000 0.677 80 A CB 1.898 20.721 19.000 -0.294 0.000 1.278 80 A HN 0.666 nan 8.150 nan 0.000 0.414 81 D N -0.494 119.966 120.400 0.101 0.000 2.379 81 D HA 0.396 5.037 4.640 0.001 0.000 0.218 81 D C 0.931 177.384 176.300 0.256 0.000 1.006 81 D CA 1.844 55.934 54.000 0.149 0.000 0.893 81 D CB 1.151 42.012 40.800 0.102 0.000 1.019 81 D HN 1.236 nan 8.370 nan 0.000 0.503 82 G N 0.275 109.235 108.800 0.267 0.000 2.302 82 G HA2 0.117 4.078 3.960 0.001 0.000 0.276 82 G HA3 0.117 4.078 3.960 0.001 0.000 0.276 82 G C -1.966 173.157 174.900 0.373 0.000 1.316 82 G CA -0.698 44.623 45.100 0.368 0.000 0.988 82 G HN 0.088 nan 8.290 nan 0.000 0.479 83 F N 1.322 121.402 119.950 0.217 0.000 2.588 83 F HA 0.725 5.252 4.527 0.001 0.000 0.318 83 F C 0.045 175.965 175.800 0.201 0.000 1.155 83 F CA 0.318 58.408 58.000 0.150 0.000 0.967 83 F CB 2.172 41.217 39.000 0.075 0.000 1.236 83 F HN 1.065 nan 8.300 nan 0.000 0.455 84 T N 2.504 116.707 114.554 -0.585 0.000 2.908 84 T HA 0.593 4.943 4.350 0.001 0.000 0.290 84 T C -1.274 173.142 174.700 -0.473 0.000 1.034 84 T CA -0.625 61.287 62.100 -0.313 0.000 1.010 84 T CB 1.642 70.436 68.868 -0.122 0.000 1.068 84 T HN 0.545 nan 8.240 nan 0.000 0.481 85 F N 4.218 124.057 119.950 -0.186 0.000 2.405 85 F HA 0.657 5.184 4.527 0.001 0.000 0.355 85 F C -1.112 174.722 175.800 0.058 0.000 1.121 85 F CA -1.690 56.246 58.000 -0.106 0.000 1.112 85 F CB 0.469 39.522 39.000 0.089 0.000 1.126 85 F HN 0.697 nan 8.300 nan 0.000 0.481 86 F N 5.243 124.556 119.950 -1.063 0.000 2.613 86 F HA 0.819 5.346 4.527 0.001 0.000 0.314 86 F C -1.853 173.495 175.800 -0.754 0.000 1.075 86 F CA -1.884 55.712 58.000 -0.674 0.000 0.945 86 F CB 1.042 39.768 39.000 -0.457 0.000 1.310 86 F HN 0.206 nan 8.300 nan 0.000 0.467 87 I N 2.265 122.636 120.570 -0.331 0.000 2.436 87 I HA 0.816 4.987 4.170 0.001 0.000 0.289 87 I C -0.394 175.687 176.117 -0.060 0.000 1.010 87 I CA -0.752 60.377 61.300 -0.286 0.000 1.098 87 I CB 1.613 39.515 38.000 -0.164 0.000 1.266 87 I HN 1.048 nan 8.210 nan 0.000 0.434 88 A N 6.377 129.158 122.820 -0.066 0.000 2.588 88 A HA 0.901 5.222 4.320 0.001 0.000 0.290 88 A C -2.874 174.703 177.584 -0.013 0.000 1.136 88 A CA -1.293 50.758 52.037 0.023 0.000 0.681 88 A CB 0.903 19.991 19.000 0.148 0.000 1.282 88 A HN 0.429 nan 8.150 nan 0.000 0.421 89 P HA 0.271 nan 4.420 nan 0.000 0.271 89 P C 0.955 178.235 177.300 -0.034 0.000 1.233 89 P CA -0.360 62.728 63.100 -0.019 0.000 0.789 89 P CB 0.520 32.210 31.700 -0.016 0.000 0.951 90 V N 0.385 120.271 119.914 -0.046 0.000 2.490 90 V HA -0.187 3.934 4.120 0.001 0.000 0.250 90 V C 0.787 176.848 176.094 -0.055 0.000 1.061 90 V CA 1.982 64.247 62.300 -0.059 0.000 1.064 90 V CB -0.874 30.909 31.823 -0.068 0.000 0.670 90 V HN 0.570 nan 8.190 nan 0.000 0.461 91 D N -0.519 119.853 120.400 -0.047 0.000 2.460 91 D HA 0.099 4.739 4.640 0.001 0.000 0.229 91 D C 0.698 176.974 176.300 -0.041 0.000 1.170 91 D CA 0.112 54.085 54.000 -0.045 0.000 0.827 91 D CB 0.032 40.806 40.800 -0.043 0.000 0.973 91 D HN 0.244 nan 8.370 nan 0.000 0.496 92 T N 0.168 114.703 114.554 -0.032 0.000 2.916 92 T HA 0.197 4.548 4.350 0.001 0.000 0.303 92 T C 0.099 174.774 174.700 -0.041 0.000 1.025 92 T CA -0.014 62.068 62.100 -0.031 0.000 1.142 92 T CB 0.452 69.332 68.868 0.020 0.000 0.947 92 T HN -0.216 nan 8.240 nan 0.000 0.544 93 K N 4.245 124.603 120.400 -0.070 0.000 2.350 93 K HA 0.617 4.937 4.320 0.001 0.000 0.241 93 K C -2.623 173.908 176.600 -0.115 0.000 0.994 93 K CA -2.344 53.899 56.287 -0.072 0.000 0.839 93 K CB 1.201 33.662 32.500 -0.064 0.000 1.244 93 K HN 0.308 nan 8.250 nan 0.000 0.443 94 P HA 0.028 nan 4.420 nan 0.000 0.266 94 P C -0.443 176.764 177.300 -0.155 0.000 1.195 94 P CA 0.053 63.064 63.100 -0.147 0.000 0.768 94 P CB 0.650 32.295 31.700 -0.091 0.000 0.838 95 Q N 0.732 120.409 119.800 -0.205 0.000 2.796 95 Q HA 0.311 4.651 4.340 0.001 0.000 0.178 95 Q C 0.111 176.028 176.000 -0.138 0.000 1.063 95 Q CA -0.225 55.467 55.803 -0.185 0.000 0.848 95 Q CB -0.455 28.137 28.738 -0.244 0.000 3.016 95 Q HN 0.305 nan 8.270 nan 0.000 0.413 96 T N 1.089 115.558 114.554 -0.142 0.000 2.928 96 T HA 0.321 4.672 4.350 0.001 0.000 0.305 96 T C 0.490 175.212 174.700 0.036 0.000 1.035 96 T CA 0.184 62.238 62.100 -0.076 0.000 1.145 96 T CB 0.402 69.145 68.868 -0.208 0.000 0.963 96 T HN 0.552 nan 8.240 nan 0.000 0.545 97 G N 0.926 109.763 108.800 0.063 0.000 2.504 97 G HA2 0.574 4.534 3.960 0.001 0.000 0.257 97 G HA3 0.574 4.534 3.960 0.001 0.000 0.257 97 G C 0.810 175.804 174.900 0.156 0.000 1.451 97 G CA -0.107 45.041 45.100 0.079 0.000 1.059 97 G HN 1.164 nan 8.290 nan 0.000 0.550 98 G N -0.977 107.886 108.800 0.105 0.000 2.566 98 G HA2 0.076 4.037 3.960 0.001 0.000 0.280 98 G HA3 0.076 4.037 3.960 0.001 0.000 0.280 98 G C 1.349 176.334 174.900 0.143 0.000 1.225 98 G CA 0.826 45.985 45.100 0.098 0.000 0.966 98 G HN 1.786 nan 8.290 nan 0.000 0.560 99 G N -1.369 107.535 108.800 0.173 0.000 2.848 99 G HA2 0.233 4.194 3.960 0.001 0.000 0.208 99 G HA3 0.233 4.194 3.960 0.001 0.000 0.208 99 G C 1.169 176.185 174.900 0.193 0.000 1.152 99 G CA 1.388 46.645 45.100 0.260 0.000 0.789 99 G HN 0.571 nan 8.290 nan 0.000 0.531 100 Y N -0.366 120.053 120.300 0.199 0.000 2.490 100 Y HA 0.325 4.875 4.550 0.001 0.000 0.281 100 Y C 1.587 177.496 175.900 0.016 0.000 1.174 100 Y CA -0.397 57.728 58.100 0.042 0.000 1.295 100 Y CB 0.097 38.548 38.460 -0.015 0.000 1.062 100 Y HN 0.023 nan 8.280 nan 0.000 0.522 101 L N -0.468 120.839 121.223 0.141 0.000 4.232 101 L HA -0.351 3.990 4.340 0.001 0.000 0.415 101 L C 1.413 178.238 176.870 -0.076 0.000 1.168 101 L CA 0.721 55.587 54.840 0.044 0.000 0.966 101 L CB -1.843 40.240 42.059 0.039 0.000 2.052 101 L HN 0.482 nan 8.230 nan 0.000 0.887 102 G N -1.363 107.389 108.800 -0.079 0.000 2.179 102 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 102 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 102 G C 0.541 175.221 174.900 -0.366 0.000 0.977 102 G CA 0.626 45.615 45.100 -0.185 0.000 0.641 102 G HN 1.074 nan 8.290 nan 0.000 0.533 103 V N -4.761 114.880 119.914 -0.454 0.000 3.473 103 V HA 0.775 4.896 4.120 0.001 0.000 0.253 103 V C 0.765 176.335 176.094 -0.873 0.000 1.340 103 V CA 0.444 62.243 62.300 -0.834 0.000 1.103 103 V CB -0.112 31.018 31.823 -1.156 0.000 0.881 103 V HN 0.324 nan 8.190 nan 0.000 0.451 104 F N 0.675 120.520 119.950 -0.175 0.000 2.664 104 F HA 0.600 5.127 4.527 0.001 0.000 0.329 104 F C 0.753 176.391 175.800 -0.271 0.000 1.090 104 F CA -1.005 56.889 58.000 -0.176 0.000 0.978 104 F CB 1.712 40.639 39.000 -0.123 0.000 1.378 104 F HN -0.221 nan 8.300 nan 0.000 0.495 105 N N -1.247 117.363 118.700 -0.150 0.000 2.168 105 N HA 0.180 4.921 4.740 0.001 0.000 0.216 105 N C -1.079 174.016 175.510 -0.692 0.000 1.259 105 N CA 0.080 52.814 53.050 -0.526 0.000 0.902 105 N CB 1.057 39.371 38.487 -0.288 0.000 1.079 105 N HN 0.492 nan 8.380 nan 0.000 0.507 106 S N -0.559 114.966 115.700 -0.291 0.000 2.587 106 S HA 0.226 4.697 4.470 0.001 0.000 0.269 106 S C -0.206 174.386 174.600 -0.014 0.000 1.154 106 S CA -0.925 57.237 58.200 -0.062 0.000 0.824 106 S CB 1.577 64.729 63.200 -0.079 0.000 1.118 106 S HN 0.183 nan 8.310 nan 0.000 0.462 107 K N -0.188 120.214 120.400 0.002 0.000 2.426 107 K HA 0.212 4.533 4.320 0.001 0.000 0.193 107 K C -0.247 176.324 176.600 -0.048 0.000 1.028 107 K CA 0.026 56.249 56.287 -0.107 0.000 1.047 107 K CB -0.040 32.482 32.500 0.037 0.000 0.821 107 K HN 0.544 nan 8.250 nan 0.000 0.513 108 E N 1.532 121.725 120.200 -0.011 0.000 2.313 108 E HA -0.034 4.317 4.350 0.001 0.000 0.276 108 E C -0.984 175.614 176.600 -0.003 0.000 1.031 108 E CA -0.731 55.681 56.400 0.020 0.000 0.857 108 E CB 0.463 30.183 29.700 0.034 0.000 1.040 108 E HN 0.163 nan 8.360 nan 0.000 0.408 109 Y N 2.502 122.760 120.300 -0.070 0.000 2.804 109 Y HA -0.110 4.440 4.550 0.001 0.000 0.338 109 Y C -0.010 175.861 175.900 -0.048 0.000 1.252 109 Y CA 0.642 58.698 58.100 -0.073 0.000 1.576 109 Y CB 0.243 38.672 38.460 -0.053 0.000 1.223 109 Y HN 0.284 nan 8.280 nan 0.000 0.536 110 D N 6.488 126.567 120.400 -0.536 0.000 2.408 110 D HA 0.095 4.736 4.640 0.001 0.000 0.261 110 D C 0.360 176.457 176.300 -0.339 0.000 1.190 110 D CA -0.634 53.205 54.000 -0.268 0.000 0.910 110 D CB 0.644 41.332 40.800 -0.188 0.000 1.097 110 D HN 0.687 nan 8.370 nan 0.000 0.522 111 K N 1.573 121.869 120.400 -0.175 0.000 2.432 111 K HA -0.088 4.233 4.320 0.001 0.000 0.196 111 K C 1.218 177.787 176.600 -0.053 0.000 1.038 111 K CA 0.887 57.110 56.287 -0.108 0.000 0.986 111 K CB -0.469 32.119 32.500 0.147 0.000 0.782 111 K HN 0.321 nan 8.250 nan 0.000 0.485 112 T N -1.454 113.072 114.554 -0.048 0.000 3.007 112 T HA -0.098 4.252 4.350 0.001 0.000 0.270 112 T C 2.075 176.751 174.700 -0.039 0.000 1.107 112 T CA 1.426 63.508 62.100 -0.030 0.000 1.118 112 T CB -0.102 68.751 68.868 -0.025 0.000 0.889 112 T HN 0.284 nan 8.240 nan 0.000 0.506 113 S N 1.404 117.068 115.700 -0.060 0.000 2.368 113 S HA -0.123 4.348 4.470 0.001 0.000 0.224 113 S C 1.154 175.749 174.600 -0.008 0.000 1.029 113 S CA 1.291 59.476 58.200 -0.026 0.000 0.988 113 S CB -0.723 62.498 63.200 0.035 0.000 0.838 113 S HN 0.760 nan 8.310 nan 0.000 0.462 114 Q N 0.803 120.602 119.800 -0.001 0.000 2.434 114 Q HA -0.133 4.208 4.340 0.001 0.000 0.299 114 Q C -0.842 175.186 176.000 0.047 0.000 1.286 114 Q CA 0.770 56.592 55.803 0.032 0.000 0.872 114 Q CB -2.447 26.314 28.738 0.039 0.000 1.193 114 Q HN 0.424 nan 8.270 nan 0.000 0.466 115 T N 0.141 114.743 114.554 0.081 0.000 2.841 115 T HA 0.538 4.888 4.350 0.001 0.000 0.285 115 T C -0.212 174.607 174.700 0.198 0.000 0.991 115 T CA -0.578 61.573 62.100 0.085 0.000 0.966 115 T CB 1.978 70.801 68.868 -0.075 0.000 0.962 115 T HN 0.073 nan 8.240 nan 0.000 0.438 116 V N 2.723 122.728 119.914 0.151 0.000 2.435 116 V HA 0.856 4.976 4.120 0.001 0.000 0.290 116 V C 0.076 176.289 176.094 0.198 0.000 1.030 116 V CA -0.634 61.780 62.300 0.191 0.000 0.881 116 V CB 1.280 33.183 31.823 0.134 0.000 0.983 116 V HN 1.088 nan 8.190 nan 0.000 0.445 117 A N 4.252 127.229 122.820 0.261 0.000 2.435 117 A HA 0.862 5.183 4.320 0.001 0.000 0.304 117 A C -1.066 176.628 177.584 0.183 0.000 1.064 117 A CA -0.582 51.577 52.037 0.203 0.000 0.727 117 A CB 2.019 21.120 19.000 0.169 0.000 1.284 117 A HN 0.601 nan 8.150 nan 0.000 0.415 118 V N 2.828 122.853 119.914 0.184 0.000 2.350 118 V HA 0.364 4.484 4.120 0.001 0.000 0.276 118 V C 0.043 176.047 176.094 -0.150 0.000 1.028 118 V CA -0.324 62.003 62.300 0.045 0.000 0.860 118 V CB 0.787 32.704 31.823 0.156 0.000 0.990 118 V HN 0.993 nan 8.190 nan 0.000 0.453 119 E N 4.122 124.158 120.200 -0.273 0.000 2.212 119 E HA 0.637 4.988 4.350 0.001 0.000 0.270 119 E C -1.536 174.645 176.600 -0.699 0.000 0.956 119 E CA -0.771 55.470 56.400 -0.264 0.000 0.825 119 E CB 1.687 31.363 29.700 -0.040 0.000 1.167 119 E HN 0.419 nan 8.360 nan 0.000 0.400 120 F N 1.575 121.539 119.950 0.024 0.000 2.363 120 F HA 0.220 4.748 4.527 0.001 0.000 0.366 120 F C -0.301 175.626 175.800 0.212 0.000 1.083 120 F CA -0.918 57.029 58.000 -0.088 0.000 1.176 120 F CB 1.002 39.972 39.000 -0.049 0.000 1.432 120 F HN 0.431 nan 8.300 nan 0.000 0.482 121 D N 1.453 121.969 120.400 0.194 0.000 2.280 121 D HA 0.186 4.827 4.640 0.001 0.000 0.236 121 D C 0.847 177.331 176.300 0.307 0.000 1.082 121 D CA -0.223 53.866 54.000 0.148 0.000 0.834 121 D CB 1.569 42.232 40.800 -0.228 0.000 1.100 121 D HN 0.494 nan 8.370 nan 0.000 0.486 122 T N 0.801 115.587 114.554 0.387 0.000 3.054 122 T HA 0.252 4.602 4.350 0.001 0.000 0.255 122 T C 0.190 175.108 174.700 0.364 0.000 1.035 122 T CA -0.458 61.854 62.100 0.354 0.000 0.941 122 T CB -0.272 68.799 68.868 0.339 0.000 1.026 122 T HN 0.232 nan 8.240 nan 0.000 0.533 123 F N 2.020 122.089 119.950 0.199 0.000 2.617 123 F HA 0.468 4.995 4.527 0.001 0.000 0.325 123 F C -1.231 174.692 175.800 0.204 0.000 1.179 123 F CA -2.158 55.948 58.000 0.177 0.000 0.965 123 F CB 1.391 40.469 39.000 0.129 0.000 1.232 123 F HN 0.130 nan 8.300 nan 0.000 0.461 124 Y N 5.881 125.912 120.300 -0.449 0.000 2.697 124 Y HA 0.239 4.789 4.550 0.001 0.000 0.349 124 Y C -0.565 175.057 175.900 -0.463 0.000 1.120 124 Y CA -0.197 57.700 58.100 -0.339 0.000 1.468 124 Y CB -0.104 38.159 38.460 -0.328 0.000 1.182 124 Y HN 0.504 nan 8.280 nan 0.000 0.525 125 N N 5.229 123.477 118.700 -0.753 0.000 2.462 125 N HA 0.385 5.125 4.740 0.001 0.000 0.242 125 N C 0.691 175.361 175.510 -1.401 0.000 1.010 125 N CA 0.244 52.679 53.050 -1.024 0.000 0.939 125 N CB 1.526 39.214 38.487 -1.333 0.000 1.127 125 N HN 0.759 nan 8.380 nan 0.000 0.509 126 A N 2.402 124.487 122.820 -1.225 0.000 1.978 126 A HA -0.161 4.160 4.320 0.001 0.000 0.220 126 A C 2.126 179.376 177.584 -0.556 0.000 1.170 126 A CA 1.809 53.253 52.037 -0.988 0.000 0.636 126 A CB -0.612 18.143 19.000 -0.410 0.000 0.810 126 A HN 0.683 nan 8.150 nan 0.000 0.448 127 A N -1.723 120.759 122.820 -0.563 0.000 2.121 127 A HA 0.069 4.390 4.320 0.001 0.000 0.218 127 A C 1.607 179.156 177.584 -0.058 0.000 1.154 127 A CA 1.608 53.485 52.037 -0.267 0.000 0.679 127 A CB -0.628 18.264 19.000 -0.180 0.000 0.795 127 A HN 1.308 nan 8.150 nan 0.000 0.458 128 W N -2.938 118.285 121.300 -0.128 0.000 2.350 128 W HA 0.373 5.034 4.660 0.001 0.000 0.175 128 W C -0.910 175.576 176.519 -0.055 0.000 0.875 128 W CA -0.356 56.945 57.345 -0.073 0.000 1.094 128 W CB 0.010 29.432 29.460 -0.064 0.000 0.715 128 W HN -0.137 nan 8.180 nan 0.000 0.706 129 D N 3.502 123.814 120.400 -0.146 0.000 2.357 129 D HA 0.215 4.856 4.640 0.001 0.000 0.242 129 D C -2.123 174.243 176.300 0.110 0.000 1.153 129 D CA -1.272 52.767 54.000 0.064 0.000 0.918 129 D CB 0.591 41.415 40.800 0.040 0.000 1.181 129 D HN -0.216 nan 8.370 nan 0.000 0.435 130 P HA 0.005 nan 4.420 nan 0.000 0.266 130 P C 0.524 177.878 177.300 0.090 0.000 1.195 130 P CA 0.022 63.114 63.100 -0.014 0.000 0.768 130 P CB 0.472 32.063 31.700 -0.183 0.000 0.838 131 S N 1.445 117.172 115.700 0.045 0.000 2.461 131 S HA -0.146 4.325 4.470 0.001 0.000 0.228 131 S C 1.314 175.801 174.600 -0.188 0.000 1.005 131 S CA 0.692 58.890 58.200 -0.004 0.000 0.942 131 S CB -1.137 62.073 63.200 0.017 0.000 0.776 131 S HN 0.651 nan 8.310 nan 0.000 0.514 132 N N 2.042 120.658 118.700 -0.141 0.000 2.585 132 N HA -0.183 4.558 4.740 0.001 0.000 0.188 132 N C 0.122 175.480 175.510 -0.254 0.000 1.102 132 N CA 0.821 53.776 53.050 -0.158 0.000 0.920 132 N CB -0.510 37.928 38.487 -0.080 0.000 0.963 132 N HN 0.398 nan 8.380 nan 0.000 0.447 133 K N -0.217 119.925 120.400 -0.430 0.000 3.349 133 K HA -0.205 4.116 4.320 0.001 0.000 0.310 133 K C -0.607 175.886 176.600 -0.178 0.000 1.267 133 K CA 1.430 57.343 56.287 -0.623 0.000 0.920 133 K CB -1.577 30.444 32.500 -0.799 0.000 1.240 133 K HN 0.721 nan 8.250 nan 0.000 0.453 134 E N 1.395 121.573 120.200 -0.037 0.000 2.312 134 E HA 0.350 4.701 4.350 0.001 0.000 0.259 134 E C -0.159 176.624 176.600 0.306 0.000 1.122 134 E CA -1.030 55.420 56.400 0.083 0.000 0.922 134 E CB 0.902 30.643 29.700 0.068 0.000 1.109 134 E HN 0.058 nan 8.360 nan 0.000 0.442 135 R N 1.075 121.742 120.500 0.278 0.000 2.694 135 R HA 0.169 4.509 4.340 0.001 0.000 0.268 135 R C 0.069 176.732 176.300 0.605 0.000 1.061 135 R CA 0.176 56.503 56.100 0.379 0.000 1.133 135 R CB 0.274 30.616 30.300 0.071 0.000 1.020 135 R HN 0.705 nan 8.270 nan 0.000 0.475 136 H N -0.394 119.067 119.070 0.651 0.000 3.060 136 H HA 0.250 4.807 4.556 0.001 0.000 0.330 136 H C -1.067 174.461 175.328 0.334 0.000 1.305 136 H CA -0.892 55.453 56.048 0.494 0.000 1.209 136 H CB 0.498 30.428 29.762 0.281 0.000 1.913 136 H HN 0.363 nan 8.280 nan 0.000 0.534 137 I N 1.480 122.146 120.570 0.160 0.000 2.395 137 I HA 0.492 4.663 4.170 0.001 0.000 0.289 137 I C 0.912 177.018 176.117 -0.018 0.000 1.023 137 I CA 0.208 61.399 61.300 -0.182 0.000 1.350 137 I CB 1.388 39.274 38.000 -0.190 0.000 1.409 137 I HN 0.729 nan 8.210 nan 0.000 0.507 138 G N 6.510 115.256 108.800 -0.089 0.000 2.563 138 G HA2 0.651 4.612 3.960 0.001 0.000 0.302 138 G HA3 0.651 4.612 3.960 0.001 0.000 0.302 138 G C -0.938 173.954 174.900 -0.013 0.000 1.301 138 G CA -0.539 44.592 45.100 0.051 0.000 0.965 138 G HN 0.292 nan 8.290 nan 0.000 0.480 139 I N 1.986 122.576 120.570 0.034 0.000 2.304 139 I HA 0.289 4.460 4.170 0.001 0.000 0.291 139 I C -0.861 175.291 176.117 0.057 0.000 1.018 139 I CA -1.042 60.292 61.300 0.056 0.000 1.260 139 I CB 0.988 39.029 38.000 0.069 0.000 1.390 139 I HN 0.257 nan 8.210 nan 0.000 0.475 140 D N 6.379 126.822 120.400 0.072 0.000 2.308 140 D HA 0.420 5.060 4.640 0.001 0.000 0.242 140 D C -0.354 175.969 176.300 0.039 0.000 1.059 140 D CA -0.210 53.794 54.000 0.008 0.000 0.830 140 D CB 2.715 43.545 40.800 0.050 0.000 1.161 140 D HN 0.089 nan 8.370 nan 0.000 0.494 141 V N 3.038 122.920 119.914 -0.052 0.000 2.340 141 V HA 0.242 4.362 4.120 0.001 0.000 0.277 141 V C 0.390 176.399 176.094 -0.142 0.000 1.017 141 V CA -0.854 61.453 62.300 0.011 0.000 0.820 141 V CB 0.300 32.185 31.823 0.103 0.000 1.028 141 V HN 0.699 nan 8.190 nan 0.000 0.436 142 N N 1.731 120.309 118.700 -0.203 0.000 2.741 142 N HA -0.187 4.554 4.740 0.001 0.000 0.251 142 N C 0.018 175.137 175.510 -0.652 0.000 1.112 142 N CA 1.104 53.928 53.050 -0.376 0.000 0.750 142 N CB -0.389 37.645 38.487 -0.755 0.000 1.119 142 N HN 0.701 nan 8.380 nan 0.000 0.561 143 S N -1.149 113.891 115.700 -1.100 0.000 2.543 143 S HA 0.417 4.887 4.470 0.001 0.000 0.274 143 S C 0.170 174.067 174.600 -1.172 0.000 1.149 143 S CA -0.773 56.907 58.200 -0.866 0.000 0.866 143 S CB 1.253 64.222 63.200 -0.386 0.000 1.111 143 S HN 0.150 nan 8.310 nan 0.000 0.457 144 I N 2.802 122.891 120.570 -0.801 0.000 2.830 144 I HA 0.216 4.387 4.170 0.001 0.000 0.263 144 I C 0.883 176.687 176.117 -0.522 0.000 1.230 144 I CA 1.098 62.020 61.300 -0.630 0.000 1.480 144 I CB -0.161 37.348 38.000 -0.818 0.000 1.095 144 I HN 0.472 nan 8.210 nan 0.000 0.455 145 K N 1.727 121.897 120.400 -0.385 0.000 2.292 145 K HA 0.183 4.503 4.320 0.001 0.000 0.290 145 K C 0.066 176.631 176.600 -0.059 0.000 1.083 145 K CA -0.075 56.151 56.287 -0.103 0.000 0.918 145 K CB 0.477 32.961 32.500 -0.026 0.000 1.089 145 K HN 0.127 nan 8.250 nan 0.000 0.473 146 S N 1.245 116.959 115.700 0.022 0.000 2.566 146 S HA -0.066 4.405 4.470 0.001 0.000 0.280 146 S C 1.797 176.414 174.600 0.029 0.000 1.343 146 S CA -0.476 57.744 58.200 0.033 0.000 1.036 146 S CB 0.952 64.216 63.200 0.107 0.000 0.866 146 S HN 0.549 nan 8.310 nan 0.000 0.526 147 V N -1.010 118.922 119.914 0.029 0.000 2.951 147 V HA 0.205 4.325 4.120 0.001 0.000 0.255 147 V C 0.511 176.628 176.094 0.038 0.000 1.088 147 V CA 0.907 63.227 62.300 0.033 0.000 1.109 147 V CB -0.648 31.197 31.823 0.037 0.000 0.724 147 V HN 0.676 nan 8.190 nan 0.000 0.471 148 N N 0.299 119.028 118.700 0.048 0.000 2.324 148 N HA 0.528 5.268 4.740 0.001 0.000 0.285 148 N C -0.990 174.563 175.510 0.072 0.000 1.076 148 N CA 0.438 53.519 53.050 0.051 0.000 0.864 148 N CB 2.441 40.956 38.487 0.046 0.000 1.632 148 N HN 0.585 nan 8.380 nan 0.000 0.478 149 T N -0.408 114.193 114.554 0.078 0.000 2.900 149 T HA 0.573 4.923 4.350 0.001 0.000 0.295 149 T C -0.957 173.812 174.700 0.116 0.000 1.044 149 T CA -0.783 61.392 62.100 0.125 0.000 0.995 149 T CB 2.052 70.987 68.868 0.111 0.000 1.072 149 T HN 0.163 nan 8.240 nan 0.000 0.473 150 K N 2.143 122.639 120.400 0.161 0.000 2.413 150 K HA 0.462 4.783 4.320 0.001 0.000 0.257 150 K C -0.208 176.553 176.600 0.269 0.000 0.946 150 K CA -0.513 55.874 56.287 0.167 0.000 0.823 150 K CB 1.971 34.554 32.500 0.138 0.000 1.109 150 K HN 0.848 nan 8.250 nan 0.000 0.427 151 S N 2.433 118.280 115.700 0.245 0.000 2.558 151 S HA 0.027 4.498 4.470 0.001 0.000 0.291 151 S C -0.361 174.476 174.600 0.395 0.000 1.306 151 S CA 0.137 58.517 58.200 0.299 0.000 1.056 151 S CB 0.105 63.415 63.200 0.184 0.000 0.836 151 S HN 0.574 nan 8.310 nan 0.000 0.504 152 W N 3.360 124.777 121.300 0.195 0.000 3.259 152 W HA 0.475 5.135 4.660 0.001 0.000 0.331 152 W C -1.938 174.701 176.519 0.200 0.000 1.144 152 W CA -0.820 56.648 57.345 0.205 0.000 1.227 152 W CB 0.755 30.364 29.460 0.248 0.000 1.371 152 W HN 0.384 nan 8.180 nan 0.000 0.491 153 N N 5.390 124.032 118.700 -0.096 0.000 2.437 153 N HA 0.196 4.936 4.740 0.001 0.000 0.243 153 N C -0.624 174.535 175.510 -0.586 0.000 1.041 153 N CA -0.423 52.452 53.050 -0.291 0.000 0.940 153 N CB 1.019 39.454 38.487 -0.087 0.000 1.133 153 N HN 0.601 nan 8.380 nan 0.000 0.506 154 L N 2.201 122.899 121.223 -0.875 0.000 2.628 154 L HA -0.077 4.263 4.340 0.001 0.000 0.274 154 L C 0.137 176.806 176.870 -0.335 0.000 1.209 154 L CA 0.804 55.255 54.840 -0.647 0.000 0.930 154 L CB 0.041 41.789 42.059 -0.517 0.000 1.183 154 L HN 0.453 nan 8.230 nan 0.000 0.492 155 Q N 5.282 124.876 119.800 -0.343 0.000 2.465 155 Q HA 0.196 4.537 4.340 0.001 0.000 0.237 155 Q C -0.268 175.585 176.000 -0.245 0.000 1.051 155 Q CA -0.178 55.357 55.803 -0.447 0.000 0.874 155 Q CB 0.363 28.531 28.738 -0.950 0.000 1.207 155 Q HN 0.726 nan 8.270 nan 0.000 0.508 156 N N 0.994 119.598 118.700 -0.159 0.000 2.411 156 N HA -0.033 4.707 4.740 0.001 0.000 0.261 156 N C 0.891 176.353 175.510 -0.081 0.000 1.248 156 N CA 0.874 53.871 53.050 -0.088 0.000 0.885 156 N CB 0.270 38.708 38.487 -0.082 0.000 1.062 156 N HN 0.867 nan 8.380 nan 0.000 0.471 157 G N 1.747 110.516 108.800 -0.052 0.000 2.205 157 G HA2 -0.249 3.712 3.960 0.001 0.000 0.261 157 G HA3 -0.249 3.712 3.960 0.001 0.000 0.261 157 G C 0.093 174.963 174.900 -0.051 0.000 0.980 157 G CA -0.026 45.047 45.100 -0.044 0.000 0.632 157 G HN 0.609 nan 8.290 nan 0.000 0.533 158 E N 0.434 120.595 120.200 -0.066 0.000 2.319 158 E HA 0.405 4.756 4.350 0.001 0.000 0.268 158 E C 0.534 177.132 176.600 -0.003 0.000 1.050 158 E CA -0.611 55.763 56.400 -0.044 0.000 0.878 158 E CB 0.552 30.175 29.700 -0.128 0.000 1.066 158 E HN 0.352 nan 8.360 nan 0.000 0.406 159 R N 0.815 121.321 120.500 0.010 0.000 2.216 159 R HA 0.361 4.702 4.340 0.001 0.000 0.332 159 R C -0.372 175.892 176.300 -0.059 0.000 1.056 159 R CA -0.308 55.758 56.100 -0.056 0.000 0.901 159 R CB 1.017 31.301 30.300 -0.026 0.000 1.039 159 R HN 0.347 nan 8.270 nan 0.000 0.456 160 A N 3.881 126.497 122.820 -0.340 0.000 2.306 160 A HA 0.307 4.627 4.320 0.001 0.000 0.314 160 A C -0.495 176.895 177.584 -0.323 0.000 1.164 160 A CA -0.766 50.968 52.037 -0.505 0.000 0.822 160 A CB 0.553 19.000 19.000 -0.922 0.000 1.130 160 A HN 0.820 nan 8.150 nan 0.000 0.496 161 N N 0.522 119.071 118.700 -0.252 0.000 2.425 161 N HA 0.484 5.225 4.740 0.001 0.000 0.268 161 N C -1.110 174.229 175.510 -0.285 0.000 0.991 161 N CA -0.478 52.450 53.050 -0.204 0.000 0.931 161 N CB 1.983 40.389 38.487 -0.135 0.000 1.130 161 N HN 0.346 nan 8.380 nan 0.000 0.493 162 V N 2.546 122.192 119.914 -0.447 0.000 2.435 162 V HA 0.429 4.550 4.120 0.001 0.000 0.290 162 V C -0.061 175.711 176.094 -0.536 0.000 1.030 162 V CA -0.755 61.199 62.300 -0.577 0.000 0.881 162 V CB 1.607 32.837 31.823 -0.989 0.000 0.983 162 V HN 0.324 nan 8.190 nan 0.000 0.445 163 V N 6.010 125.743 119.914 -0.302 0.000 2.555 163 V HA 0.565 4.686 4.120 0.001 0.000 0.302 163 V C -0.309 175.701 176.094 -0.140 0.000 1.038 163 V CA -0.488 61.679 62.300 -0.221 0.000 0.887 163 V CB 1.903 33.646 31.823 -0.133 0.000 0.991 163 V HN 0.687 nan 8.190 nan 0.000 0.434 164 I N 3.511 124.021 120.570 -0.101 0.000 2.465 164 I HA 0.809 4.979 4.170 0.001 0.000 0.291 164 I C 0.041 176.163 176.117 0.009 0.000 1.014 164 I CA -0.506 60.790 61.300 -0.006 0.000 1.093 164 I CB 1.943 39.967 38.000 0.039 0.000 1.267 164 I HN 0.723 nan 8.210 nan 0.000 0.431 165 A N 5.960 128.757 122.820 -0.038 0.000 2.393 165 A HA 0.760 5.081 4.320 0.001 0.000 0.306 165 A C -1.597 175.842 177.584 -0.243 0.000 1.050 165 A CA -0.383 51.572 52.037 -0.136 0.000 0.724 165 A CB 1.322 20.257 19.000 -0.109 0.000 1.248 165 A HN 0.563 nan 8.150 nan 0.000 0.424 166 F N 3.021 122.554 119.950 -0.696 0.000 2.460 166 F HA 0.487 5.014 4.527 0.001 0.000 0.341 166 F C -0.245 175.324 175.800 -0.384 0.000 1.130 166 F CA -0.828 56.782 58.000 -0.650 0.000 0.962 166 F CB 1.460 39.752 39.000 -1.180 0.000 1.171 166 F HN 0.553 nan 8.300 nan 0.000 0.436 167 N N 4.769 122.944 118.700 -0.875 0.000 2.437 167 N HA 0.293 5.034 4.740 0.001 0.000 0.243 167 N C 0.693 175.668 175.510 -0.891 0.000 1.041 167 N CA 0.422 53.083 53.050 -0.648 0.000 0.940 167 N CB 1.563 39.809 38.487 -0.400 0.000 1.133 167 N HN 0.796 nan 8.380 nan 0.000 0.506 168 A N 3.918 126.440 122.820 -0.497 0.000 1.940 168 A HA -0.112 4.208 4.320 0.001 0.000 0.219 168 A C 1.945 179.448 177.584 -0.135 0.000 1.176 168 A CA 1.885 53.828 52.037 -0.156 0.000 0.631 168 A CB -0.685 18.362 19.000 0.078 0.000 0.814 168 A HN 0.719 nan 8.150 nan 0.000 0.446 169 A N -2.403 120.326 122.820 -0.152 0.000 2.119 169 A HA 0.091 4.412 4.320 0.001 0.000 0.217 169 A C 2.013 179.525 177.584 -0.118 0.000 1.153 169 A CA 2.033 54.008 52.037 -0.102 0.000 0.692 169 A CB -0.353 18.594 19.000 -0.088 0.000 0.799 169 A HN 0.392 nan 8.150 nan 0.000 0.458 170 T N -1.997 112.442 114.554 -0.191 0.000 2.966 170 T HA 0.140 4.491 4.350 0.001 0.000 0.254 170 T C 0.444 175.032 174.700 -0.187 0.000 0.961 170 T CA 0.256 62.252 62.100 -0.174 0.000 0.915 170 T CB -0.187 68.569 68.868 -0.187 0.000 1.186 170 T HN 0.650 nan 8.240 nan 0.000 0.505 171 N N 0.610 119.129 118.700 -0.301 0.000 2.708 171 N HA -0.133 4.608 4.740 0.001 0.000 0.251 171 N C -0.578 174.802 175.510 -0.216 0.000 1.123 171 N CA -0.098 52.816 53.050 -0.227 0.000 0.739 171 N CB -0.836 37.677 38.487 0.044 0.000 1.113 171 N HN 0.180 nan 8.380 nan 0.000 0.561 172 V N 1.563 121.254 119.914 -0.371 0.000 2.432 172 V HA 0.281 4.402 4.120 0.001 0.000 0.275 172 V C 0.293 176.259 176.094 -0.213 0.000 1.043 172 V CA -0.445 61.737 62.300 -0.197 0.000 0.925 172 V CB 1.487 33.213 31.823 -0.162 0.000 0.985 172 V HN 0.128 nan 8.190 nan 0.000 0.466 173 L N 6.036 127.295 121.223 0.059 0.000 2.260 173 L HA 0.530 4.870 4.340 0.001 0.000 0.289 173 L C 0.449 177.350 176.870 0.052 0.000 1.057 173 L CA 0.602 55.538 54.840 0.159 0.000 0.811 173 L CB 1.351 43.585 42.059 0.292 0.000 1.184 173 L HN 0.845 nan 8.230 nan 0.000 0.429 174 T N 3.954 118.509 114.554 0.003 0.000 2.824 174 T HA 0.719 5.069 4.350 0.001 0.000 0.280 174 T C -0.729 173.980 174.700 0.014 0.000 0.995 174 T CA -0.579 61.519 62.100 -0.004 0.000 1.009 174 T CB 1.156 70.004 68.868 -0.033 0.000 0.955 174 T HN 0.321 nan 8.240 nan 0.000 0.452 175 V N 4.679 124.606 119.914 0.021 0.000 2.487 175 V HA 0.698 4.818 4.120 0.001 0.000 0.298 175 V C 0.429 176.530 176.094 0.012 0.000 1.028 175 V CA -0.805 61.513 62.300 0.030 0.000 0.860 175 V CB 1.599 33.451 31.823 0.049 0.000 0.991 175 V HN 1.166 nan 8.190 nan 0.000 0.427 176 T N 3.711 118.258 114.554 -0.012 0.000 2.841 176 T HA 0.782 5.132 4.350 0.001 0.000 0.283 176 T C -1.093 173.578 174.700 -0.048 0.000 1.000 176 T CA -0.585 61.502 62.100 -0.021 0.000 0.977 176 T CB 1.616 70.465 68.868 -0.033 0.000 0.979 176 T HN 0.599 nan 8.240 nan 0.000 0.446 177 L N 2.874 124.072 121.223 -0.042 0.000 2.341 177 L HA 0.795 5.135 4.340 0.001 0.000 0.278 177 L C -0.837 175.945 176.870 -0.147 0.000 1.005 177 L CA -0.253 54.514 54.840 -0.122 0.000 0.818 177 L CB 2.116 44.105 42.059 -0.118 0.000 1.259 177 L HN 0.870 nan 8.230 nan 0.000 0.418 178 T N 3.250 117.672 114.554 -0.220 0.000 2.848 178 T HA 0.519 4.869 4.350 0.001 0.000 0.285 178 T C -1.358 173.222 174.700 -0.200 0.000 0.995 178 T CA -0.203 61.814 62.100 -0.139 0.000 0.970 178 T CB 0.838 69.658 68.868 -0.080 0.000 0.976 178 T HN 0.298 nan 8.240 nan 0.000 0.441 179 Y N 2.862 123.174 120.300 0.019 0.000 2.420 179 Y HA 0.373 4.923 4.550 0.001 0.000 0.334 179 Y C -1.241 174.656 175.900 -0.006 0.000 1.094 179 Y CA -2.171 55.928 58.100 -0.001 0.000 1.126 179 Y CB 0.847 39.320 38.460 0.021 0.000 1.217 179 Y HN 0.459 nan 8.280 nan 0.000 0.462 180 P HA -0.104 nan 4.420 nan 0.000 0.215 180 P C -0.555 176.784 177.300 0.065 0.000 1.157 180 P CA 1.392 64.540 63.100 0.080 0.000 0.868 180 P CB 0.376 32.109 31.700 0.055 0.000 0.788 181 N N 0.000 118.730 118.700 0.050 0.000 1.763 181 N HA 0.000 4.741 4.740 0.001 0.000 0.220 181 N CA 0.000 53.065 53.050 0.025 0.000 0.885 181 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667