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 1r5i_1_F DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 D N 1.132 121.529 120.400 -0.004 0.000 2.443 2 D HA 0.475 5.115 4.640 0.001 0.000 0.221 2 D C 1.203 177.497 176.300 -0.011 0.000 1.097 2 D CA -0.010 53.988 54.000 -0.004 0.000 0.865 2 D CB 1.567 42.366 40.800 -0.003 0.000 1.034 2 D HN -0.033 nan 8.370 nan 0.000 0.511 3 T N 2.691 117.240 114.554 -0.009 0.000 3.100 3 T HA 0.079 4.429 4.350 0.001 0.000 0.253 3 T C 0.795 175.482 174.700 -0.021 0.000 1.118 3 T CA -0.021 62.070 62.100 -0.015 0.000 1.058 3 T CB 0.025 68.888 68.868 -0.009 0.000 0.953 3 T HN 0.264 nan 8.240 nan 0.000 0.515 4 R N 2.930 123.421 120.500 -0.015 0.000 2.583 4 R HA 0.157 4.497 4.340 0.001 0.000 0.274 4 R C -2.227 174.037 176.300 -0.061 0.000 0.998 4 R CA -0.957 55.134 56.100 -0.015 0.000 1.081 4 R CB 0.029 30.334 30.300 0.009 0.000 0.940 4 R HN 0.383 nan 8.270 nan 0.000 0.413 5 P HA 0.075 nan 4.420 nan 0.000 0.271 5 P C -0.772 176.286 177.300 -0.404 0.000 1.218 5 P CA 0.031 62.981 63.100 -0.250 0.000 0.780 5 P CB 0.805 32.351 31.700 -0.257 0.000 0.901 6 R N 1.717 121.910 120.500 -0.512 0.000 2.732 6 R HA 0.614 4.954 4.340 0.001 0.000 0.278 6 R C -0.560 175.304 176.300 -0.726 0.000 0.976 6 R CA -0.639 55.196 56.100 -0.443 0.000 0.963 6 R CB 0.813 30.999 30.300 -0.189 0.000 1.150 6 R HN 0.422 nan 8.270 nan 0.000 0.478 7 F N 1.411 121.372 119.950 0.018 0.000 2.518 7 F HA 0.429 4.957 4.527 0.001 0.000 0.323 7 F C -0.201 175.613 175.800 0.023 0.000 1.129 7 F CA -0.979 57.028 58.000 0.012 0.000 0.920 7 F CB 1.590 40.671 39.000 0.136 0.000 1.160 7 F HN 0.175 nan 8.300 nan 0.000 0.440 8 L N 4.342 125.604 121.223 0.065 0.000 2.346 8 L HA 0.580 4.920 4.340 0.001 0.000 0.274 8 L C -1.669 175.333 176.870 0.219 0.000 1.007 8 L CA -0.619 54.281 54.840 0.099 0.000 0.818 8 L CB 1.929 43.981 42.059 -0.012 0.000 1.284 8 L HN 0.761 nan 8.230 nan 0.000 0.424 9 W N 6.756 128.113 121.300 0.096 0.000 2.647 9 W HA 0.492 5.152 4.660 0.001 0.000 0.328 9 W C -1.713 174.865 176.519 0.099 0.000 1.018 9 W CA -0.493 56.939 57.345 0.146 0.000 1.245 9 W CB 1.779 31.352 29.460 0.188 0.000 1.356 9 W HN 0.606 nan 8.180 nan 0.000 0.443 10 Q N 4.251 123.698 119.800 -0.588 0.000 2.345 10 Q HA 0.592 4.932 4.340 0.001 0.000 0.268 10 Q C -1.492 174.094 176.000 -0.690 0.000 1.054 10 Q CA -1.163 54.364 55.803 -0.459 0.000 0.835 10 Q CB 3.455 32.040 28.738 -0.255 0.000 1.339 10 Q HN 0.429 nan 8.270 nan 0.000 0.447 11 L N 1.353 122.351 121.223 -0.376 0.000 2.408 11 L HA 0.556 4.896 4.340 0.001 0.000 0.268 11 L C -1.798 174.930 176.870 -0.236 0.000 0.986 11 L CA -0.185 54.457 54.840 -0.331 0.000 0.820 11 L CB 1.834 43.813 42.059 -0.133 0.000 1.303 11 L HN 0.489 nan 8.230 nan 0.000 0.411 12 K N 4.939 125.125 120.400 -0.357 0.000 2.468 12 K HA 0.545 4.865 4.320 0.001 0.000 0.252 12 K C -1.801 174.573 176.600 -0.376 0.000 0.932 12 K CA -0.334 55.822 56.287 -0.218 0.000 0.794 12 K CB 2.171 34.611 32.500 -0.100 0.000 1.241 12 K HN 0.349 nan 8.250 nan 0.000 0.428 13 F N 1.962 121.970 119.950 0.096 0.000 2.403 13 F HA 0.270 4.798 4.527 0.001 0.000 0.355 13 F C 0.048 175.954 175.800 0.176 0.000 1.119 13 F CA -0.714 57.373 58.000 0.145 0.000 1.007 13 F CB 1.522 40.617 39.000 0.159 0.000 1.194 13 F HN 0.304 nan 8.300 nan 0.000 0.443 14 E N 2.611 122.966 120.200 0.258 0.000 2.156 14 E HA 0.448 4.798 4.350 0.001 0.000 0.279 14 E C -1.193 175.457 176.600 0.083 0.000 0.965 14 E CA -0.677 55.792 56.400 0.116 0.000 0.789 14 E CB 1.590 31.354 29.700 0.107 0.000 1.098 14 E HN 0.446 nan 8.360 nan 0.000 0.397 15 c N 3.913 122.475 118.600 -0.063 0.000 2.271 15 c HA 0.268 4.838 4.570 0.001 0.000 0.323 15 c C -0.218 173.612 174.090 -0.433 0.000 1.245 15 c CA -0.698 55.527 56.329 -0.173 0.000 1.548 15 c CB -0.595 41.860 42.510 -0.093 0.000 2.214 15 c HN 0.685 nan 8.230 nan 0.000 0.477 16 H N 2.873 121.772 119.070 -0.285 0.000 2.519 16 H HA 0.368 4.925 4.556 0.001 0.000 0.316 16 H C -0.780 174.234 175.328 -0.524 0.000 1.065 16 H CA 0.090 55.959 56.048 -0.298 0.000 1.264 16 H CB 0.934 30.623 29.762 -0.122 0.000 1.413 16 H HN 0.498 nan 8.280 nan 0.000 0.465 17 F N 3.099 122.929 119.950 -0.200 0.000 2.443 17 F HA 0.336 4.864 4.527 0.001 0.000 0.335 17 F C -0.327 175.264 175.800 -0.348 0.000 1.104 17 F CA -0.712 57.213 58.000 -0.124 0.000 1.013 17 F CB 1.009 39.991 39.000 -0.031 0.000 1.136 17 F HN 0.320 nan 8.300 nan 0.000 0.470 18 F N 1.896 121.947 119.950 0.169 0.000 2.529 18 F HA 0.333 4.861 4.527 0.001 0.000 0.320 18 F C 0.264 176.112 175.800 0.080 0.000 1.118 18 F CA -1.584 56.480 58.000 0.107 0.000 0.915 18 F CB 1.298 40.331 39.000 0.055 0.000 1.161 18 F HN 0.569 nan 8.300 nan 0.000 0.445 19 N N 2.625 121.458 118.700 0.221 0.000 2.608 19 N HA -0.195 4.545 4.740 0.001 0.000 0.273 19 N C 0.532 176.100 175.510 0.097 0.000 1.133 19 N CA 1.338 54.469 53.050 0.135 0.000 0.726 19 N CB -0.565 37.993 38.487 0.119 0.000 0.890 19 N HN 1.287 nan 8.380 nan 0.000 0.548 20 G N 1.566 110.417 108.800 0.085 0.000 2.543 20 G HA2 -0.375 3.585 3.960 0.001 0.000 0.286 20 G HA3 -0.375 3.585 3.960 0.001 0.000 0.286 20 G C 0.496 175.312 174.900 -0.139 0.000 1.153 20 G CA 1.692 46.797 45.100 0.008 0.000 0.968 20 G HN 1.554 nan 8.290 nan 0.000 0.544 21 T N -1.820 112.628 114.554 -0.176 0.000 3.252 21 T HA 0.573 4.923 4.350 0.001 0.000 0.286 21 T C 1.209 175.926 174.700 0.029 0.000 1.013 21 T CA 1.123 63.160 62.100 -0.105 0.000 0.914 21 T CB 1.211 69.909 68.868 -0.285 0.000 1.131 21 T HN 0.770 nan 8.240 nan 0.000 0.529 22 E N 1.661 121.890 120.200 0.048 0.000 2.023 22 E HA -0.101 4.249 4.350 0.001 0.000 0.196 22 E C 0.947 177.585 176.600 0.064 0.000 1.003 22 E CA 0.627 57.057 56.400 0.050 0.000 0.809 22 E CB 0.269 29.999 29.700 0.050 0.000 0.755 22 E HN 0.221 nan 8.360 nan 0.000 0.449 23 R N 0.613 121.183 120.500 0.116 0.000 2.387 23 R HA 0.393 4.733 4.340 0.001 0.000 0.314 23 R C -1.634 174.797 176.300 0.218 0.000 0.958 23 R CA -0.456 55.697 56.100 0.088 0.000 0.846 23 R CB 1.710 31.988 30.300 -0.037 0.000 1.147 23 R HN 0.028 nan 8.270 nan 0.000 0.447 24 V N 4.639 124.615 119.914 0.102 0.000 2.709 24 V HA 0.545 4.665 4.120 0.001 0.000 0.308 24 V C -0.375 175.745 176.094 0.042 0.000 1.062 24 V CA -0.899 61.422 62.300 0.035 0.000 0.901 24 V CB 2.322 34.086 31.823 -0.100 0.000 1.003 24 V HN 0.671 nan 8.190 nan 0.000 0.425 25 R N 3.308 123.862 120.500 0.091 0.000 2.621 25 R HA 0.723 5.063 4.340 0.001 0.000 0.292 25 R C -2.082 174.292 176.300 0.125 0.000 0.969 25 R CA -0.740 55.425 56.100 0.108 0.000 0.887 25 R CB 1.869 32.266 30.300 0.162 0.000 1.180 25 R HN 0.562 nan 8.270 nan 0.000 0.450 26 L N 5.106 126.411 121.223 0.137 0.000 2.313 26 L HA 0.468 4.809 4.340 0.001 0.000 0.283 26 L C -1.659 175.345 176.870 0.223 0.000 1.013 26 L CA -0.682 54.287 54.840 0.214 0.000 0.816 26 L CB 1.592 43.811 42.059 0.267 0.000 1.236 26 L HN 0.500 nan 8.230 nan 0.000 0.419 27 L N 5.172 126.545 121.223 0.250 0.000 2.342 27 L HA 0.487 4.828 4.340 0.001 0.000 0.276 27 L C -0.440 176.529 176.870 0.165 0.000 0.997 27 L CA -0.125 54.826 54.840 0.184 0.000 0.838 27 L CB 1.491 43.658 42.059 0.181 0.000 1.224 27 L HN 0.737 nan 8.230 nan 0.000 0.416 28 E N 5.472 125.760 120.200 0.147 0.000 2.151 28 E HA 0.549 4.899 4.350 0.001 0.000 0.275 28 E C -1.014 175.560 176.600 -0.043 0.000 0.936 28 E CA -0.590 55.793 56.400 -0.029 0.000 0.777 28 E CB 1.167 30.899 29.700 0.052 0.000 1.108 28 E HN 0.520 nan 8.360 nan 0.000 0.401 29 R N 3.010 123.402 120.500 -0.179 0.000 2.673 29 R HA 0.493 4.834 4.340 0.001 0.000 0.281 29 R C -1.184 175.012 176.300 -0.172 0.000 0.991 29 R CA -0.838 55.209 56.100 -0.089 0.000 0.896 29 R CB 1.561 31.826 30.300 -0.058 0.000 1.201 29 R HN 0.430 nan 8.270 nan 0.000 0.457 30 C N 3.157 122.406 119.300 -0.084 0.000 2.281 30 C HA 0.570 5.031 4.460 0.001 0.000 0.325 30 C C -0.254 174.548 174.990 -0.314 0.000 1.282 30 C CA -0.671 58.188 59.018 -0.264 0.000 1.640 30 C CB -0.388 27.424 27.740 0.120 0.000 2.288 30 C HN 0.615 nan 8.230 nan 0.000 0.507 31 I N 3.845 124.078 120.570 -0.561 0.000 2.410 31 I HA 0.257 4.427 4.170 0.001 0.000 0.286 31 I C -0.467 175.527 176.117 -0.206 0.000 1.009 31 I CA -0.441 60.694 61.300 -0.275 0.000 1.111 31 I CB 0.490 38.371 38.000 -0.198 0.000 1.262 31 I HN 0.574 nan 8.210 nan 0.000 0.443 32 Y N 7.943 128.240 120.300 -0.005 0.000 2.350 32 Y HA 0.396 4.946 4.550 0.001 0.000 0.340 32 Y C 0.989 176.971 175.900 0.136 0.000 1.006 32 Y CA 0.060 58.296 58.100 0.226 0.000 1.166 32 Y CB 0.208 38.881 38.460 0.355 0.000 1.168 32 Y HN 0.757 nan 8.280 nan 0.000 0.502 33 N N 2.817 121.287 118.700 -0.382 0.000 2.065 33 N HA -0.367 4.373 4.740 0.001 0.000 0.169 33 N C 0.370 175.795 175.510 -0.141 0.000 0.608 33 N CA 1.819 54.670 53.050 -0.331 0.000 1.363 33 N CB -0.891 37.340 38.487 -0.427 0.000 1.390 33 N HN 0.827 nan 8.380 nan 0.000 0.417 34 Q N 1.934 121.679 119.800 -0.091 0.000 2.135 34 Q HA 0.257 4.597 4.340 0.001 0.000 0.231 34 Q C -1.165 174.825 176.000 -0.017 0.000 0.817 34 Q CA 0.160 55.933 55.803 -0.051 0.000 1.073 34 Q CB 0.465 29.177 28.738 -0.043 0.000 1.176 34 Q HN 0.389 nan 8.270 nan 0.000 0.478 35 E N 1.177 121.384 120.200 0.012 0.000 2.218 35 E HA 0.152 4.502 4.350 0.001 0.000 0.263 35 E C -1.389 175.248 176.600 0.063 0.000 0.879 35 E CA -0.394 56.035 56.400 0.047 0.000 0.762 35 E CB 1.990 31.740 29.700 0.083 0.000 1.166 35 E HN 0.186 nan 8.360 nan 0.000 0.415 36 E N 1.843 122.065 120.200 0.036 0.000 2.376 36 E HA 0.019 4.369 4.350 0.001 0.000 0.266 36 E C 0.323 176.972 176.600 0.082 0.000 1.009 36 E CA 0.230 56.650 56.400 0.034 0.000 0.902 36 E CB 0.664 30.376 29.700 0.020 0.000 0.972 36 E HN 0.581 nan 8.360 nan 0.000 0.439 37 S N 3.009 118.778 115.700 0.116 0.000 2.566 37 S HA 0.157 4.628 4.470 0.001 0.000 0.234 37 S C 0.372 175.066 174.600 0.157 0.000 1.075 37 S CA -0.169 58.120 58.200 0.147 0.000 0.926 37 S CB 0.540 63.862 63.200 0.204 0.000 0.811 37 S HN 0.267 nan 8.310 nan 0.000 0.518 38 V N 2.093 122.130 119.914 0.207 0.000 3.078 38 V HA 0.774 4.894 4.120 0.001 0.000 0.311 38 V C -0.714 175.559 176.094 0.299 0.000 1.138 38 V CA -1.056 61.412 62.300 0.279 0.000 1.007 38 V CB 2.020 34.081 31.823 0.397 0.000 1.045 38 V HN 0.769 nan 8.190 nan 0.000 0.432 39 R N 1.861 122.567 120.500 0.343 0.000 2.663 39 R HA 0.659 4.999 4.340 0.001 0.000 0.267 39 R C -2.416 174.046 176.300 0.271 0.000 1.038 39 R CA -0.639 55.625 56.100 0.274 0.000 0.886 39 R CB 1.847 32.223 30.300 0.126 0.000 1.249 39 R HN 0.599 nan 8.270 nan 0.000 0.463 40 F N 2.599 122.527 119.950 -0.036 0.000 2.449 40 F HA 0.424 4.951 4.527 0.000 0.000 0.342 40 F C -1.197 174.514 175.800 -0.149 0.000 1.127 40 F CA -0.669 57.144 58.000 -0.313 0.000 0.975 40 F CB 1.796 40.339 39.000 -0.763 0.000 1.146 40 F HN 0.628 nan 8.300 nan 0.000 0.444 41 D N 3.605 123.592 120.400 -0.688 0.000 2.414 41 D HA 0.133 4.774 4.640 0.001 0.000 0.232 41 D C 0.944 176.821 176.300 -0.704 0.000 1.070 41 D CA 0.011 53.736 54.000 -0.458 0.000 0.839 41 D CB 1.944 42.582 40.800 -0.270 0.000 1.079 41 D HN 0.636 nan 8.370 nan 0.000 0.521 42 S N 2.700 118.156 115.700 -0.406 0.000 2.440 42 S HA -0.208 4.262 4.470 0.001 0.000 0.240 42 S C 1.035 175.507 174.600 -0.214 0.000 1.014 42 S CA 0.924 58.979 58.200 -0.242 0.000 0.980 42 S CB 0.052 63.276 63.200 0.040 0.000 0.775 42 S HN 0.436 nan 8.310 nan 0.000 0.499 43 D N 0.532 120.811 120.400 -0.201 0.000 2.347 43 D HA 0.139 4.780 4.640 0.001 0.000 0.215 43 D C 1.683 177.880 176.300 -0.172 0.000 0.976 43 D CA 0.383 54.291 54.000 -0.153 0.000 0.884 43 D CB 0.287 41.010 40.800 -0.128 0.000 0.915 43 D HN 0.417 nan 8.370 nan 0.000 0.526 44 V N -0.815 118.942 119.914 -0.262 0.000 2.690 44 V HA 0.234 4.354 4.120 0.001 0.000 0.240 44 V C 1.832 177.786 176.094 -0.233 0.000 1.078 44 V CA 1.059 63.221 62.300 -0.231 0.000 1.102 44 V CB 0.367 32.038 31.823 -0.253 0.000 0.800 44 V HN 0.292 nan 8.190 nan 0.000 0.479 45 G N 1.192 109.750 108.800 -0.403 0.000 2.176 45 G HA2 -0.197 3.763 3.960 0.001 0.000 0.232 45 G HA3 -0.197 3.763 3.960 0.001 0.000 0.232 45 G C 0.067 174.945 174.900 -0.036 0.000 0.986 45 G CA 0.367 45.347 45.100 -0.200 0.000 0.643 45 G HN 0.737 nan 8.290 nan 0.000 0.522 46 E N -1.199 118.883 120.200 -0.197 0.000 2.423 46 E HA 0.593 4.943 4.350 0.001 0.000 0.280 46 E C -0.910 175.713 176.600 0.039 0.000 1.030 46 E CA -1.407 55.058 56.400 0.109 0.000 0.812 46 E CB 0.720 30.507 29.700 0.145 0.000 1.313 46 E HN 0.137 nan 8.360 nan 0.000 0.456 47 Y N 0.689 121.207 120.300 0.363 0.000 2.480 47 Y HA 0.306 4.856 4.550 0.001 0.000 0.338 47 Y C 0.421 176.432 175.900 0.185 0.000 1.220 47 Y CA 0.066 58.367 58.100 0.335 0.000 1.430 47 Y CB 0.677 39.414 38.460 0.462 0.000 1.311 47 Y HN 0.189 nan 8.280 nan 0.000 0.575 48 R N 1.449 122.125 120.500 0.293 0.000 2.574 48 R HA 0.561 4.902 4.340 0.001 0.000 0.288 48 R C -0.995 175.409 176.300 0.175 0.000 1.004 48 R CA -1.360 54.844 56.100 0.173 0.000 0.895 48 R CB 1.684 32.032 30.300 0.079 0.000 1.191 48 R HN 0.735 nan 8.270 nan 0.000 0.444 49 A N 2.219 125.118 122.820 0.131 0.000 2.450 49 A HA 0.299 4.619 4.320 0.001 0.000 0.255 49 A C 0.997 178.632 177.584 0.086 0.000 1.096 49 A CA -0.320 51.782 52.037 0.108 0.000 0.778 49 A CB 0.465 19.507 19.000 0.069 0.000 1.031 49 A HN 0.487 nan 8.150 nan 0.000 0.494 50 V N 2.068 122.036 119.914 0.090 0.000 2.685 50 V HA 0.047 4.168 4.120 0.001 0.000 0.244 50 V C 1.380 177.510 176.094 0.059 0.000 1.054 50 V CA 1.986 64.328 62.300 0.069 0.000 1.076 50 V CB -0.493 31.373 31.823 0.072 0.000 0.725 50 V HN 1.059 nan 8.190 nan 0.000 0.467 51 T N -4.230 110.364 114.554 0.065 0.000 2.901 51 T HA 0.376 4.726 4.350 0.001 0.000 0.293 51 T C 0.609 175.336 174.700 0.046 0.000 1.084 51 T CA -0.588 61.545 62.100 0.056 0.000 1.008 51 T CB 2.258 71.168 68.868 0.069 0.000 1.170 51 T HN -0.057 nan 8.240 nan 0.000 0.509 52 E N 0.497 120.717 120.200 0.033 0.000 2.097 52 E HA -0.073 4.278 4.350 0.001 0.000 0.196 52 E C 1.981 178.585 176.600 0.007 0.000 1.000 52 E CA 1.032 57.443 56.400 0.018 0.000 0.804 52 E CB -0.455 29.252 29.700 0.012 0.000 0.740 52 E HN 0.627 nan 8.360 nan 0.000 0.454 53 L N 0.045 121.277 121.223 0.014 0.000 2.349 53 L HA -0.132 4.208 4.340 0.001 0.000 0.220 53 L C 2.087 178.950 176.870 -0.011 0.000 1.130 53 L CA 1.133 55.969 54.840 -0.007 0.000 0.791 53 L CB -0.416 41.647 42.059 0.006 0.000 0.918 53 L HN 0.170 nan 8.230 nan 0.000 0.444 54 G N -1.527 107.285 108.800 0.020 0.000 2.838 54 G HA2 -0.078 3.883 3.960 0.001 0.000 0.210 54 G HA3 -0.078 3.883 3.960 0.001 0.000 0.210 54 G C 1.609 176.493 174.900 -0.028 0.000 1.153 54 G CA -0.318 44.794 45.100 0.021 0.000 0.778 54 G HN 0.102 nan 8.290 nan 0.000 0.539 55 R N 1.048 121.535 120.500 -0.023 0.000 2.094 55 R HA -0.114 4.226 4.340 0.001 0.000 0.239 55 R C -0.002 176.249 176.300 -0.081 0.000 1.137 55 R CA 1.768 57.850 56.100 -0.030 0.000 0.943 55 R CB -1.551 28.737 30.300 -0.020 0.000 0.850 55 R HN 0.273 nan 8.270 nan 0.000 0.433 56 P HA -0.147 nan 4.420 nan 0.000 0.216 56 P C 0.687 177.824 177.300 -0.272 0.000 1.154 56 P CA 1.461 64.462 63.100 -0.165 0.000 0.865 56 P CB -0.143 31.447 31.700 -0.184 0.000 0.789 57 D N -0.791 119.359 120.400 -0.416 0.000 2.117 57 D HA -0.097 4.543 4.640 0.001 0.000 0.198 57 D C 1.983 177.837 176.300 -0.744 0.000 0.982 57 D CA 1.461 54.920 54.000 -0.901 0.000 0.828 57 D CB -0.625 39.504 40.800 -1.118 0.000 0.967 57 D HN 0.104 nan 8.370 nan 0.000 0.464 58 A N 1.273 123.945 122.820 -0.246 0.000 1.877 58 A HA -0.218 4.102 4.320 0.001 0.000 0.216 58 A C 2.150 179.762 177.584 0.048 0.000 1.186 58 A CA 1.693 53.765 52.037 0.058 0.000 0.620 58 A CB -0.644 18.449 19.000 0.155 0.000 0.822 58 A HN 0.200 nan 8.150 nan 0.000 0.443 59 E N -1.645 118.547 120.200 -0.013 0.000 2.058 59 E HA -0.256 4.094 4.350 0.001 0.000 0.194 59 E C 1.857 178.468 176.600 0.018 0.000 0.997 59 E CA 1.724 58.132 56.400 0.013 0.000 0.801 59 E CB -0.324 29.373 29.700 -0.005 0.000 0.746 59 E HN 0.711 nan 8.360 nan 0.000 0.450 60 Y N -0.218 119.970 120.300 -0.186 0.000 2.133 60 Y HA -0.229 4.321 4.550 0.001 0.000 0.287 60 Y C 1.857 177.739 175.900 -0.031 0.000 1.134 60 Y CA 1.819 59.816 58.100 -0.172 0.000 1.133 60 Y CB -0.447 37.810 38.460 -0.338 0.000 0.987 60 Y HN 0.189 nan 8.280 nan 0.000 0.502 61 W N 0.901 122.136 121.300 -0.109 0.000 2.363 61 W HA -0.179 4.482 4.660 0.001 0.000 0.296 61 W C 1.986 178.451 176.519 -0.090 0.000 1.212 61 W CA 1.159 58.366 57.345 -0.231 0.000 1.260 61 W CB -1.373 27.815 29.460 -0.452 0.000 1.131 61 W HN 0.222 nan 8.180 nan 0.000 0.530 62 N N 0.222 119.069 118.700 0.246 0.000 2.453 62 N HA -0.121 4.619 4.740 0.001 0.000 0.183 62 N C 1.686 177.255 175.510 0.100 0.000 1.041 62 N CA 1.576 54.767 53.050 0.235 0.000 0.900 62 N CB -0.489 38.140 38.487 0.238 0.000 0.961 62 N HN 0.129 nan 8.380 nan 0.000 0.443 63 S N -0.686 115.017 115.700 0.005 0.000 2.603 63 S HA 0.083 4.553 4.470 0.001 0.000 0.220 63 S C 0.802 175.364 174.600 -0.063 0.000 0.967 63 S CA 0.016 58.194 58.200 -0.036 0.000 0.920 63 S CB 0.203 63.358 63.200 -0.073 0.000 0.773 63 S HN -0.040 nan 8.310 nan 0.000 0.529 64 Q N 2.089 121.853 119.800 -0.059 0.000 2.673 64 Q HA 0.379 4.720 4.340 0.001 0.000 0.224 64 Q C 1.079 177.080 176.000 0.001 0.000 1.226 64 Q CA -0.326 55.444 55.803 -0.056 0.000 1.019 64 Q CB 0.770 29.462 28.738 -0.077 0.000 1.312 64 Q HN 0.131 nan 8.270 nan 0.000 0.566 65 K N 1.795 122.196 120.400 0.002 0.000 2.052 65 K HA -0.227 4.093 4.320 0.001 0.000 0.215 65 K C 0.925 177.533 176.600 0.013 0.000 1.053 65 K CA 2.210 58.506 56.287 0.016 0.000 0.934 65 K CB 0.075 32.581 32.500 0.010 0.000 0.717 65 K HN 0.724 nan 8.250 nan 0.000 0.450 66 D N 0.702 121.102 120.400 -0.000 0.000 2.123 66 D HA -0.207 4.434 4.640 0.001 0.000 0.196 66 D C 2.150 178.442 176.300 -0.014 0.000 0.992 66 D CA 0.958 54.954 54.000 -0.006 0.000 0.833 66 D CB -0.709 40.085 40.800 -0.010 0.000 0.954 66 D HN 0.204 nan 8.370 nan 0.000 0.455 67 L N 0.580 121.794 121.223 -0.015 0.000 1.994 67 L HA -0.084 4.256 4.340 0.001 0.000 0.208 67 L C 2.458 179.310 176.870 -0.030 0.000 1.071 67 L CA 1.494 56.316 54.840 -0.030 0.000 0.745 67 L CB -0.879 41.168 42.059 -0.020 0.000 0.892 67 L HN 0.036 nan 8.230 nan 0.000 0.431 68 L N -0.585 120.656 121.223 0.029 0.000 2.127 68 L HA -0.226 4.114 4.340 0.001 0.000 0.211 68 L C 2.530 179.413 176.870 0.021 0.000 1.089 68 L CA 1.514 56.384 54.840 0.050 0.000 0.757 68 L CB -0.713 41.424 42.059 0.130 0.000 0.899 68 L HN 0.429 nan 8.230 nan 0.000 0.434 69 E N -0.568 119.640 120.200 0.013 0.000 2.106 69 E HA -0.238 4.112 4.350 0.001 0.000 0.192 69 E C 2.215 178.807 176.600 -0.013 0.000 0.984 69 E CA 0.668 57.075 56.400 0.012 0.000 0.806 69 E CB -0.054 29.651 29.700 0.009 0.000 0.750 69 E HN 0.368 nan 8.360 nan 0.000 0.458 70 Q N 1.035 120.807 119.800 -0.046 0.000 2.020 70 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 70 Q C 2.113 178.048 176.000 -0.109 0.000 0.982 70 Q CA 1.450 57.209 55.803 -0.074 0.000 0.838 70 Q CB 0.043 28.723 28.738 -0.097 0.000 0.899 70 Q HN 0.103 nan 8.270 nan 0.000 0.423 71 R N 0.353 120.731 120.500 -0.203 0.000 2.081 71 R HA -0.054 4.286 4.340 0.001 0.000 0.235 71 R C 2.330 178.594 176.300 -0.060 0.000 1.131 71 R CA 1.252 57.137 56.100 -0.357 0.000 0.960 71 R CB -0.708 28.931 30.300 -1.102 0.000 0.856 71 R HN 0.344 nan 8.270 nan 0.000 0.436 72 R N 0.246 120.788 120.500 0.070 0.000 2.159 72 R HA -0.032 4.308 4.340 0.001 0.000 0.237 72 R C 2.035 178.395 176.300 0.100 0.000 1.131 72 R CA 1.377 57.579 56.100 0.170 0.000 0.982 72 R CB -0.220 30.162 30.300 0.136 0.000 0.868 72 R HN 0.200 nan 8.270 nan 0.000 0.453 73 A N 0.778 123.629 122.820 0.053 0.000 2.044 73 A HA 0.197 4.517 4.320 0.001 0.000 0.213 73 A C 2.289 179.910 177.584 0.062 0.000 1.169 73 A CA 0.703 52.768 52.037 0.047 0.000 0.724 73 A CB -0.199 18.814 19.000 0.023 0.000 0.840 73 A HN 0.290 nan 8.150 nan 0.000 0.463 74 A N 0.186 123.035 122.820 0.050 0.000 2.009 74 A HA -0.180 4.141 4.320 0.001 0.000 0.222 74 A C 2.081 179.773 177.584 0.180 0.000 1.175 74 A CA 2.091 54.181 52.037 0.089 0.000 0.651 74 A CB -1.188 17.818 19.000 0.011 0.000 0.815 74 A HN 0.577 nan 8.150 nan 0.000 0.459 75 V N 0.009 120.014 119.914 0.151 0.000 2.527 75 V HA -0.281 3.840 4.120 0.001 0.000 0.255 75 V C 1.818 177.995 176.094 0.138 0.000 1.081 75 V CA 2.352 64.735 62.300 0.139 0.000 1.092 75 V CB -0.644 31.238 31.823 0.098 0.000 0.673 75 V HN 0.576 nan 8.190 nan 0.000 0.470 76 D N -0.733 119.744 120.400 0.128 0.000 2.525 76 D HA -0.016 4.624 4.640 0.001 0.000 0.248 76 D C 2.365 178.749 176.300 0.141 0.000 1.000 76 D CA 1.495 55.569 54.000 0.124 0.000 0.923 76 D CB -0.149 40.702 40.800 0.084 0.000 1.101 76 D HN 0.598 nan 8.370 nan 0.000 0.493 77 T N -1.736 112.887 114.554 0.115 0.000 3.035 77 T HA -0.114 4.236 4.350 0.001 0.000 0.268 77 T C 1.652 176.456 174.700 0.173 0.000 1.109 77 T CA 0.718 62.864 62.100 0.077 0.000 1.119 77 T CB -0.008 68.873 68.868 0.022 0.000 0.900 77 T HN 0.101 nan 8.240 nan 0.000 0.503 78 Y N -0.250 120.104 120.300 0.090 0.000 2.891 78 Y HA 0.295 4.845 4.550 0.001 0.000 0.228 78 Y C 2.536 178.564 175.900 0.213 0.000 1.000 78 Y CA -0.484 57.690 58.100 0.124 0.000 1.491 78 Y CB -0.267 38.219 38.460 0.043 0.000 1.394 78 Y HN 0.180 nan 8.280 nan 0.000 0.477 79 c N 1.477 120.184 118.600 0.179 0.000 2.396 79 c HA -0.187 4.383 4.570 0.001 0.000 0.281 79 c C 2.680 177.019 174.090 0.415 0.000 1.208 79 c CA 2.045 58.479 56.329 0.175 0.000 1.754 79 c CB -1.166 41.397 42.510 0.087 0.000 2.044 79 c HN 0.595 nan 8.230 nan 0.000 0.449 80 R N -0.219 120.488 120.500 0.346 0.000 2.105 80 R HA -0.157 4.184 4.340 0.001 0.000 0.239 80 R C 2.098 178.533 176.300 0.226 0.000 1.135 80 R CA 2.000 58.280 56.100 0.300 0.000 0.967 80 R CB -0.741 29.673 30.300 0.191 0.000 0.861 80 R HN 0.796 nan 8.270 nan 0.000 0.442 81 H N 0.268 119.408 119.070 0.117 0.000 2.270 81 H HA -0.024 4.533 4.556 0.001 0.000 0.299 81 H C 1.489 176.842 175.328 0.042 0.000 1.077 81 H CA 2.297 58.388 56.048 0.072 0.000 1.294 81 H CB -0.192 29.610 29.762 0.067 0.000 1.371 81 H HN 0.225 nan 8.280 nan 0.000 0.491 82 N N -0.364 118.286 118.700 -0.083 0.000 2.223 82 N HA -0.185 4.555 4.740 0.001 0.000 0.185 82 N C 1.759 177.169 175.510 -0.167 0.000 1.016 82 N CA 1.154 54.090 53.050 -0.190 0.000 0.863 82 N CB -0.637 37.746 38.487 -0.172 0.000 0.983 82 N HN 0.473 nan 8.380 nan 0.000 0.429 83 Y N 1.635 121.788 120.300 -0.245 0.000 2.181 83 Y HA -0.120 4.430 4.550 0.001 0.000 0.288 83 Y C 2.370 178.055 175.900 -0.357 0.000 1.146 83 Y CA 1.891 59.729 58.100 -0.437 0.000 1.164 83 Y CB -0.675 37.319 38.460 -0.778 0.000 0.982 83 Y HN 0.005 nan 8.280 nan 0.000 0.515 84 G N -0.499 108.295 108.800 -0.010 0.000 2.414 84 G HA2 -0.234 3.727 3.960 0.001 0.000 0.215 84 G HA3 -0.234 3.727 3.960 0.001 0.000 0.215 84 G C 1.739 176.511 174.900 -0.214 0.000 1.188 84 G CA 1.347 46.403 45.100 -0.073 0.000 0.783 84 G HN 0.341 nan 8.290 nan 0.000 0.537 85 V N 1.221 120.973 119.914 -0.270 0.000 2.428 85 V HA -0.148 3.973 4.120 0.001 0.000 0.255 85 V C 2.680 178.618 176.094 -0.261 0.000 1.080 85 V CA 2.127 64.285 62.300 -0.237 0.000 1.083 85 V CB -0.581 31.088 31.823 -0.258 0.000 0.665 85 V HN 0.507 nan 8.190 nan 0.000 0.461 86 G N -1.732 106.792 108.800 -0.460 0.000 3.192 86 G HA2 0.035 3.996 3.960 0.001 0.000 0.239 86 G HA3 0.035 3.996 3.960 0.001 0.000 0.239 86 G C 1.134 175.394 174.900 -1.065 0.000 1.084 86 G CA 0.493 45.007 45.100 -0.976 0.000 0.784 86 G HN 0.516 nan 8.290 nan 0.000 0.540 87 E N 1.364 121.152 120.200 -0.686 0.000 2.108 87 E HA -0.262 4.088 4.350 0.001 0.000 0.203 87 E C 2.435 178.759 176.600 -0.459 0.000 1.022 87 E CA 1.944 57.997 56.400 -0.579 0.000 0.823 87 E CB -0.141 29.333 29.700 -0.377 0.000 0.744 87 E HN 0.358 nan 8.360 nan 0.000 0.456 88 S N 0.359 115.830 115.700 -0.381 0.000 2.377 88 S HA -0.241 4.229 4.470 0.001 0.000 0.224 88 S C 1.677 176.188 174.600 -0.148 0.000 1.042 88 S CA 2.026 60.118 58.200 -0.179 0.000 1.086 88 S CB -0.790 62.410 63.200 -0.000 0.000 0.995 88 S HN 0.570 nan 8.310 nan 0.000 0.428 89 F N 2.073 121.908 119.950 -0.192 0.000 2.797 89 F HA 0.332 4.859 4.527 0.001 0.000 0.302 89 F C 1.791 177.408 175.800 -0.306 0.000 1.130 89 F CA 0.428 58.269 58.000 -0.266 0.000 1.387 89 F CB -1.275 37.523 39.000 -0.336 0.000 1.107 89 F HN 0.304 nan 8.300 nan 0.000 0.577 90 T N -2.960 111.371 114.554 -0.373 0.000 3.518 90 T HA 0.106 4.456 4.350 0.001 0.000 0.211 90 T C 1.653 176.341 174.700 -0.021 0.000 0.940 90 T CA 0.811 62.841 62.100 -0.116 0.000 1.307 90 T CB -0.863 67.905 68.868 -0.167 0.000 1.392 90 T HN -0.050 nan 8.240 nan 0.000 0.382 91 V N 2.641 122.449 119.914 -0.176 0.000 2.453 91 V HA -0.163 3.957 4.120 0.001 0.000 0.252 91 V C 2.792 178.874 176.094 -0.021 0.000 1.068 91 V CA 1.886 64.120 62.300 -0.111 0.000 1.070 91 V CB -0.931 30.727 31.823 -0.275 0.000 0.664 91 V HN 0.539 nan 8.190 nan 0.000 0.461 92 Q N -0.453 119.310 119.800 -0.062 0.000 2.398 92 Q HA 0.061 4.401 4.340 0.001 0.000 0.204 92 Q C 1.419 177.442 176.000 0.040 0.000 0.932 92 Q CA -0.066 55.730 55.803 -0.011 0.000 0.916 92 Q CB -0.205 28.507 28.738 -0.044 0.000 1.024 92 Q HN 0.609 nan 8.270 nan 0.000 0.504 93 R N 2.166 122.687 120.500 0.035 0.000 2.486 93 R HA -0.044 4.296 4.340 0.001 0.000 0.303 93 R C -0.698 175.722 176.300 0.199 0.000 0.958 93 R CA 0.544 56.663 56.100 0.031 0.000 1.077 93 R CB 0.317 30.526 30.300 -0.152 0.000 0.921 93 R HN -0.221 nan 8.270 nan 0.000 0.406 94 R N 3.757 124.364 120.500 0.178 0.000 2.532 94 R HA 0.432 4.773 4.340 0.001 0.000 0.297 94 R C -1.494 174.943 176.300 0.228 0.000 0.984 94 R CA -0.944 55.322 56.100 0.276 0.000 0.884 94 R CB 1.957 32.381 30.300 0.208 0.000 1.182 94 R HN 0.359 nan 8.270 nan 0.000 0.442 95 V N 1.801 121.897 119.914 0.304 0.000 2.524 95 V HA 0.256 4.377 4.120 0.001 0.000 0.297 95 V C 0.192 176.353 176.094 0.113 0.000 1.035 95 V CA -0.959 61.459 62.300 0.197 0.000 0.867 95 V CB 2.135 34.091 31.823 0.221 0.000 1.004 95 V HN 0.660 nan 8.190 nan 0.000 0.426 96 E N 7.144 127.364 120.200 0.033 0.000 2.376 96 E HA 0.185 4.536 4.350 0.001 0.000 0.266 96 E C -2.153 174.426 176.600 -0.035 0.000 1.009 96 E CA -1.283 55.076 56.400 -0.068 0.000 0.902 96 E CB 1.102 30.791 29.700 -0.018 0.000 0.972 96 E HN 0.454 nan 8.360 nan 0.000 0.439 97 P HA 0.085 nan 4.420 nan 0.000 0.274 97 P C -1.240 176.086 177.300 0.043 0.000 1.231 97 P CA -0.212 62.922 63.100 0.056 0.000 0.790 97 P CB 0.812 32.472 31.700 -0.066 0.000 0.951 98 K N 1.702 122.159 120.400 0.096 0.000 2.265 98 K HA 0.415 4.735 4.320 0.001 0.000 0.267 98 K C -1.179 175.467 176.600 0.077 0.000 0.994 98 K CA -0.655 55.675 56.287 0.071 0.000 0.860 98 K CB 0.682 33.226 32.500 0.074 0.000 1.099 98 K HN 0.149 nan 8.250 nan 0.000 0.448 99 V N 3.865 123.810 119.914 0.051 0.000 2.483 99 V HA 0.572 4.692 4.120 0.001 0.000 0.295 99 V C -0.299 175.843 176.094 0.079 0.000 1.035 99 V CA -0.512 61.816 62.300 0.047 0.000 0.896 99 V CB 1.513 33.335 31.823 -0.002 0.000 0.986 99 V HN 1.032 nan 8.190 nan 0.000 0.447 100 T N 1.305 115.924 114.554 0.109 0.000 2.923 100 T HA 0.755 5.106 4.350 0.001 0.000 0.311 100 T C -1.269 173.549 174.700 0.196 0.000 1.183 100 T CA -0.648 61.553 62.100 0.168 0.000 1.020 100 T CB 1.756 70.744 68.868 0.200 0.000 1.165 100 T HN 0.321 nan 8.240 nan 0.000 0.482 101 V N 3.535 123.597 119.914 0.247 0.000 2.540 101 V HA 0.814 4.934 4.120 0.001 0.000 0.302 101 V C -1.201 175.031 176.094 0.230 0.000 1.035 101 V CA -0.902 61.511 62.300 0.188 0.000 0.873 101 V CB 1.171 33.163 31.823 0.282 0.000 0.992 101 V HN 1.073 nan 8.190 nan 0.000 0.428 102 Y N 4.109 124.372 120.300 -0.061 0.000 2.544 102 Y HA 0.854 5.404 4.550 0.001 0.000 0.342 102 Y C -3.111 172.582 175.900 -0.345 0.000 1.062 102 Y CA -2.809 55.201 58.100 -0.149 0.000 1.023 102 Y CB 1.763 40.230 38.460 0.012 0.000 1.308 102 Y HN 0.444 nan 8.280 nan 0.000 0.457 103 P HA 0.426 nan 4.420 nan 0.000 0.276 103 P C -0.738 176.553 177.300 -0.016 0.000 1.261 103 P CA -0.233 62.686 63.100 -0.302 0.000 0.800 103 P CB 2.095 33.664 31.700 -0.217 0.000 1.066 104 S N -0.743 114.930 115.700 -0.045 0.000 2.565 104 S HA 0.418 4.889 4.470 0.001 0.000 0.274 104 S C -1.527 173.080 174.600 0.012 0.000 1.144 104 S CA -0.801 57.420 58.200 0.036 0.000 0.849 104 S CB 0.987 64.211 63.200 0.040 0.000 1.103 104 S HN 0.262 nan 8.310 nan 0.000 0.455 105 K N 1.612 122.035 120.400 0.037 0.000 2.183 105 K HA 0.489 4.809 4.320 0.001 0.000 0.274 105 K C 0.871 177.469 176.600 -0.002 0.000 1.009 105 K CA -0.220 56.079 56.287 0.020 0.000 0.888 105 K CB 1.163 33.684 32.500 0.036 0.000 1.078 105 K HN 0.614 nan 8.250 nan 0.000 0.459 106 T N 2.557 117.097 114.554 -0.024 0.000 3.035 106 T HA -0.036 4.314 4.350 0.001 0.000 0.268 106 T C -0.292 174.395 174.700 -0.021 0.000 1.109 106 T CA 1.112 63.194 62.100 -0.030 0.000 1.119 106 T CB 0.029 68.868 68.868 -0.047 0.000 0.900 106 T HN 0.503 nan 8.240 nan 0.000 0.503 107 Q N -0.293 119.496 119.800 -0.018 0.000 2.386 107 Q HA 0.205 4.546 4.340 0.001 0.000 0.274 107 Q C -2.514 173.482 176.000 -0.006 0.000 1.011 107 Q CA -1.667 54.127 55.803 -0.014 0.000 0.867 107 Q CB 2.391 31.114 28.738 -0.025 0.000 1.409 107 Q HN -0.097 nan 8.270 nan 0.000 0.395 108 P HA -0.044 nan 4.420 nan 0.000 0.259 108 P C 0.238 177.542 177.300 0.006 0.000 1.307 108 P CA 0.794 63.900 63.100 0.010 0.000 0.768 108 P CB -0.061 31.646 31.700 0.012 0.000 1.199 109 L N -5.171 116.048 121.223 -0.006 0.000 3.386 109 L HA 0.429 4.769 4.340 0.001 0.000 0.307 109 L C 0.378 177.231 176.870 -0.029 0.000 1.235 109 L CA -0.400 54.433 54.840 -0.011 0.000 1.056 109 L CB -0.014 42.035 42.059 -0.016 0.000 1.453 109 L HN -0.236 nan 8.230 nan 0.000 0.615 110 Q N -0.065 119.714 119.800 -0.034 0.000 2.252 110 Q HA 0.426 4.767 4.340 0.001 0.000 0.256 110 Q C -0.276 175.705 176.000 -0.033 0.000 1.020 110 Q CA -0.577 55.182 55.803 -0.074 0.000 0.913 110 Q CB 1.790 30.483 28.738 -0.075 0.000 1.286 110 Q HN 0.331 nan 8.270 nan 0.000 0.480 111 H N -0.058 118.887 119.070 -0.208 0.000 3.797 111 H HA 0.077 4.633 4.556 0.001 0.000 0.247 111 H C -0.005 175.017 175.328 -0.512 0.000 1.242 111 H CA 0.099 55.869 56.048 -0.464 0.000 1.312 111 H CB 0.363 29.876 29.762 -0.414 0.000 1.817 111 H HN 0.428 nan 8.280 nan 0.000 1.084 112 H N 1.087 120.250 119.070 0.156 0.000 2.317 112 H HA 0.135 4.691 4.556 0.001 0.000 0.231 112 H C 0.352 175.677 175.328 -0.005 0.000 1.442 112 H CA -0.378 55.702 56.048 0.054 0.000 1.336 112 H CB -0.098 29.698 29.762 0.057 0.000 1.533 112 H HN 0.442 nan 8.280 nan 0.000 0.522 113 N N 1.372 120.079 118.700 0.012 0.000 2.048 113 N HA -0.151 4.590 4.740 0.001 0.000 0.197 113 N C 1.004 176.433 175.510 -0.134 0.000 1.048 113 N CA 1.393 54.409 53.050 -0.057 0.000 0.887 113 N CB 0.052 38.498 38.487 -0.067 0.000 1.081 113 N HN 0.511 nan 8.380 nan 0.000 0.512 114 L N -1.054 120.068 121.223 -0.167 0.000 2.334 114 L HA 0.578 4.919 4.340 0.001 0.000 0.272 114 L C -0.483 176.163 176.870 -0.374 0.000 1.020 114 L CA -0.733 53.940 54.840 -0.279 0.000 0.812 114 L CB 1.401 43.327 42.059 -0.222 0.000 1.264 114 L HN -0.044 nan 8.230 nan 0.000 0.439 115 L N 2.562 123.451 121.223 -0.556 0.000 2.307 115 L HA 0.545 4.886 4.340 0.001 0.000 0.282 115 L C -0.512 176.118 176.870 -0.401 0.000 1.051 115 L CA -0.851 53.599 54.840 -0.649 0.000 0.804 115 L CB 2.001 43.475 42.059 -0.975 0.000 1.197 115 L HN 0.442 nan 8.230 nan 0.000 0.431 116 V N 1.993 121.636 119.914 -0.452 0.000 2.370 116 V HA 0.196 4.316 4.120 0.001 0.000 0.283 116 V C -0.189 175.755 176.094 -0.251 0.000 1.023 116 V CA -0.629 61.431 62.300 -0.401 0.000 0.857 116 V CB 1.658 32.967 31.823 -0.857 0.000 0.985 116 V HN 0.859 nan 8.190 nan 0.000 0.443 117 c N 5.311 123.927 118.600 0.026 0.000 2.223 117 c HA 0.586 5.156 4.570 0.001 0.000 0.324 117 c C 0.856 174.916 174.090 -0.049 0.000 1.196 117 c CA -0.340 55.951 56.329 -0.063 0.000 1.628 117 c CB -0.206 42.081 42.510 -0.372 0.000 2.229 117 c HN 0.966 nan 8.230 nan 0.000 0.486 118 S N 5.022 120.740 115.700 0.029 0.000 2.452 118 S HA 0.628 5.099 4.470 0.001 0.000 0.284 118 S C -0.633 174.030 174.600 0.105 0.000 1.171 118 S CA -0.379 57.896 58.200 0.124 0.000 1.064 118 S CB 0.496 63.858 63.200 0.270 0.000 0.967 118 S HN 0.719 nan 8.310 nan 0.000 0.484 119 V N 5.840 125.832 119.914 0.131 0.000 2.349 119 V HA 0.573 4.693 4.120 0.001 0.000 0.284 119 V C -0.050 176.242 176.094 0.330 0.000 1.014 119 V CA -0.573 61.834 62.300 0.178 0.000 0.826 119 V CB 0.950 32.838 31.823 0.109 0.000 1.009 119 V HN 1.003 nan 8.190 nan 0.000 0.431 120 S N 2.197 118.062 115.700 0.275 0.000 2.667 120 S HA 0.843 5.314 4.470 0.001 0.000 0.292 120 S C 0.790 175.505 174.600 0.193 0.000 1.126 120 S CA -0.151 58.175 58.200 0.209 0.000 0.881 120 S CB 1.839 65.107 63.200 0.113 0.000 1.132 120 S HN 2.048 nan 8.310 nan 0.000 0.492 121 G N 0.343 109.176 108.800 0.055 0.000 2.203 121 G HA2 -0.229 3.731 3.960 0.001 0.000 0.263 121 G HA3 -0.229 3.731 3.960 0.001 0.000 0.263 121 G C -0.194 174.789 174.900 0.139 0.000 1.012 121 G CA 0.792 45.928 45.100 0.061 0.000 0.749 121 G HN 1.400 nan 8.290 nan 0.000 0.512 122 F N -1.637 118.401 119.950 0.148 0.000 2.408 122 F HA 0.879 5.406 4.527 0.001 0.000 0.325 122 F C -0.224 175.824 175.800 0.414 0.000 1.082 122 F CA -2.683 55.403 58.000 0.143 0.000 1.032 122 F CB 1.098 40.058 39.000 -0.065 0.000 1.259 122 F HN 0.155 nan 8.300 nan 0.000 0.503 123 Y N 1.147 121.808 120.300 0.602 0.000 2.424 123 Y HA 0.454 5.004 4.550 0.001 0.000 0.323 123 Y C -3.032 173.206 175.900 0.563 0.000 1.174 123 Y CA -2.623 55.832 58.100 0.592 0.000 1.060 123 Y CB 2.043 40.767 38.460 0.440 0.000 1.314 123 Y HN 0.422 nan 8.280 nan 0.000 0.439 124 P HA 0.215 nan 4.420 nan 0.000 0.275 124 P C 0.490 177.538 177.300 -0.420 0.000 1.270 124 P CA 0.654 63.458 63.100 -0.494 0.000 0.791 124 P CB 0.815 32.334 31.700 -0.303 0.000 1.089 125 G N -0.844 107.322 108.800 -1.057 0.000 2.534 125 G HA2 -0.115 3.845 3.960 0.001 0.000 0.217 125 G HA3 -0.115 3.845 3.960 0.001 0.000 0.217 125 G C 0.672 175.291 174.900 -0.470 0.000 1.128 125 G CA 0.370 44.654 45.100 -1.360 0.000 0.784 125 G HN 0.565 nan 8.290 nan 0.000 0.542 126 S N 0.073 115.538 115.700 -0.392 0.000 2.481 126 S HA 0.468 4.938 4.470 0.001 0.000 0.282 126 S C -0.302 174.113 174.600 -0.308 0.000 1.243 126 S CA -0.321 57.705 58.200 -0.290 0.000 1.078 126 S CB -0.021 63.020 63.200 -0.265 0.000 0.916 126 S HN 0.259 nan 8.310 nan 0.000 0.495 127 I N 3.199 123.630 120.570 -0.233 0.000 3.066 127 I HA 0.457 4.627 4.170 0.001 0.000 0.307 127 I C -1.538 174.473 176.117 -0.176 0.000 1.366 127 I CA -0.620 60.529 61.300 -0.252 0.000 0.972 127 I CB 2.149 39.894 38.000 -0.424 0.000 1.307 127 I HN 0.589 nan 8.210 nan 0.000 0.470 128 E N 3.636 123.740 120.200 -0.160 0.000 2.246 128 E HA 0.567 4.917 4.350 0.001 0.000 0.266 128 E C -1.700 174.825 176.600 -0.124 0.000 0.880 128 E CA -0.638 55.693 56.400 -0.114 0.000 0.762 128 E CB 2.777 32.431 29.700 -0.077 0.000 1.180 128 E HN 0.252 nan 8.360 nan 0.000 0.416 129 V N 3.824 123.661 119.914 -0.128 0.000 2.483 129 V HA 0.487 4.607 4.120 0.001 0.000 0.297 129 V C -0.359 175.622 176.094 -0.188 0.000 1.027 129 V CA -0.744 61.449 62.300 -0.178 0.000 0.855 129 V CB 1.556 33.253 31.823 -0.209 0.000 0.995 129 V HN 0.588 nan 8.190 nan 0.000 0.424 130 R N 2.793 123.182 120.500 -0.185 0.000 2.740 130 R HA 0.552 4.892 4.340 0.001 0.000 0.282 130 R C -1.635 174.488 176.300 -0.295 0.000 0.969 130 R CA -0.541 55.433 56.100 -0.211 0.000 0.918 130 R CB 2.525 32.755 30.300 -0.115 0.000 1.175 130 R HN 0.641 nan 8.270 nan 0.000 0.464 131 W N 2.165 123.253 121.300 -0.353 0.000 2.478 131 W HA 0.439 5.100 4.660 0.001 0.000 0.318 131 W C -0.889 175.333 176.519 -0.494 0.000 1.062 131 W CA -0.475 56.729 57.345 -0.236 0.000 1.210 131 W CB 1.170 30.545 29.460 -0.143 0.000 1.325 131 W HN 0.357 nan 8.180 nan 0.000 0.496 132 F N 2.972 123.214 119.950 0.485 0.000 2.529 132 F HA 0.450 4.978 4.527 0.001 0.000 0.320 132 F C 0.234 176.212 175.800 0.296 0.000 1.118 132 F CA -1.213 56.964 58.000 0.295 0.000 0.915 132 F CB 1.730 40.842 39.000 0.187 0.000 1.161 132 F HN 0.101 nan 8.300 nan 0.000 0.445 133 R N 3.459 124.152 120.500 0.322 0.000 2.287 133 R HA 0.266 4.607 4.340 0.001 0.000 0.316 133 R C -0.487 175.841 176.300 0.048 0.000 1.050 133 R CA -0.122 56.039 56.100 0.103 0.000 0.983 133 R CB -0.007 30.346 30.300 0.089 0.000 1.140 133 R HN 0.868 nan 8.270 nan 0.000 0.528 134 N N 2.833 121.541 118.700 0.014 0.000 2.756 134 N HA -0.188 4.552 4.740 0.001 0.000 0.248 134 N C 0.594 176.144 175.510 0.066 0.000 1.062 134 N CA 1.320 54.376 53.050 0.011 0.000 0.696 134 N CB -1.021 37.449 38.487 -0.030 0.000 0.946 134 N HN 1.055 nan 8.380 nan 0.000 0.548 135 G N -1.136 107.736 108.800 0.121 0.000 2.234 135 G HA2 -0.363 3.597 3.960 0.001 0.000 0.260 135 G HA3 -0.363 3.597 3.960 0.001 0.000 0.260 135 G C 0.021 175.062 174.900 0.236 0.000 0.987 135 G CA 0.754 45.915 45.100 0.101 0.000 0.625 135 G HN 0.473 nan 8.290 nan 0.000 0.532 136 Q N 0.871 120.822 119.800 0.251 0.000 2.303 136 Q HA 0.574 4.914 4.340 0.001 0.000 0.257 136 Q C 0.154 176.322 176.000 0.280 0.000 0.941 136 Q CA -0.264 55.679 55.803 0.234 0.000 0.931 136 Q CB 1.356 30.167 28.738 0.122 0.000 1.215 136 Q HN 0.568 nan 8.270 nan 0.000 0.437 137 E N 2.261 122.604 120.200 0.238 0.000 2.414 137 E HA -0.030 4.321 4.350 0.001 0.000 0.263 137 E C -0.607 175.927 176.600 -0.109 0.000 1.000 137 E CA 0.089 56.383 56.400 -0.178 0.000 0.914 137 E CB 0.664 30.235 29.700 -0.215 0.000 0.948 137 E HN 0.366 nan 8.360 nan 0.000 0.444 138 E N 3.550 123.656 120.200 -0.158 0.000 2.183 138 E HA 0.224 4.574 4.350 0.001 0.000 0.271 138 E C -0.292 176.276 176.600 -0.053 0.000 0.919 138 E CA -0.408 55.963 56.400 -0.049 0.000 0.781 138 E CB 1.851 31.553 29.700 0.004 0.000 1.140 138 E HN 0.545 nan 8.360 nan 0.000 0.402 139 K N 0.790 121.170 120.400 -0.033 0.000 2.703 139 K HA 0.186 4.506 4.320 0.001 0.000 0.196 139 K C 1.594 178.184 176.600 -0.016 0.000 1.457 139 K CA 0.510 56.783 56.287 -0.023 0.000 1.115 139 K CB 0.209 32.691 32.500 -0.029 0.000 1.661 139 K HN 0.363 nan 8.250 nan 0.000 0.552 140 A N 1.256 124.064 122.820 -0.020 0.000 2.076 140 A HA -0.076 4.245 4.320 0.001 0.000 0.220 140 A C 1.792 179.359 177.584 -0.029 0.000 1.160 140 A CA 1.952 53.976 52.037 -0.021 0.000 0.653 140 A CB -0.628 18.361 19.000 -0.018 0.000 0.801 140 A HN 0.380 nan 8.150 nan 0.000 0.455 141 G N -0.647 108.127 108.800 -0.043 0.000 3.393 141 G HA2 0.390 4.351 3.960 0.001 0.000 0.255 141 G HA3 0.390 4.351 3.960 0.001 0.000 0.255 141 G C 0.385 175.245 174.900 -0.068 0.000 1.097 141 G CA 0.598 45.658 45.100 -0.067 0.000 0.780 141 G HN 0.830 nan 8.290 nan 0.000 0.540 142 V N -1.019 118.882 119.914 -0.020 0.000 2.509 142 V HA 0.800 4.920 4.120 0.001 0.000 0.284 142 V C -0.515 175.591 176.094 0.019 0.000 1.047 142 V CA -0.921 61.397 62.300 0.030 0.000 0.952 142 V CB 1.581 33.471 31.823 0.111 0.000 0.988 142 V HN -0.095 nan 8.190 nan 0.000 0.469 143 V N 3.740 123.671 119.914 0.027 0.000 2.841 143 V HA 0.781 4.902 4.120 0.001 0.000 0.310 143 V C -0.063 176.050 176.094 0.032 0.000 1.090 143 V CA -0.096 62.213 62.300 0.015 0.000 0.930 143 V CB 1.864 33.685 31.823 -0.004 0.000 1.014 143 V HN 1.222 nan 8.190 nan 0.000 0.425 144 S N 0.872 116.587 115.700 0.025 0.000 2.627 144 S HA 0.522 4.993 4.470 0.001 0.000 0.283 144 S C 0.901 175.518 174.600 0.029 0.000 1.127 144 S CA 0.290 58.508 58.200 0.031 0.000 0.863 144 S CB 2.173 65.390 63.200 0.029 0.000 1.121 144 S HN 1.064 nan 8.310 nan 0.000 0.479 145 T N 0.008 114.585 114.554 0.038 0.000 3.081 145 T HA 0.492 4.842 4.350 0.001 0.000 0.255 145 T C 1.191 175.916 174.700 0.041 0.000 1.113 145 T CA 0.789 62.912 62.100 0.039 0.000 1.082 145 T CB -0.867 68.031 68.868 0.050 0.000 0.939 145 T HN 1.819 nan 8.240 nan 0.000 0.506 146 G N 1.114 109.940 108.800 0.044 0.000 2.757 146 G HA2 0.006 3.967 3.960 0.001 0.000 0.638 146 G HA3 0.006 3.967 3.960 0.001 0.000 0.638 146 G C -0.812 174.132 174.900 0.072 0.000 1.344 146 G CA -0.523 44.604 45.100 0.045 0.000 0.855 146 G HN 0.720 nan 8.290 nan 0.000 0.537 147 L N 0.165 121.436 121.223 0.080 0.000 2.416 147 L HA 0.724 5.064 4.340 0.001 0.000 0.272 147 L C 0.484 177.439 176.870 0.143 0.000 1.161 147 L CA -0.168 54.751 54.840 0.131 0.000 0.845 147 L CB 0.480 42.596 42.059 0.096 0.000 1.119 147 L HN 0.505 nan 8.230 nan 0.000 0.464 148 I N 4.879 125.552 120.570 0.171 0.000 2.418 148 I HA 0.282 4.452 4.170 0.001 0.000 0.287 148 I C -0.483 175.666 176.117 0.054 0.000 1.008 148 I CA -0.590 60.767 61.300 0.096 0.000 1.104 148 I CB 1.770 39.794 38.000 0.040 0.000 1.264 148 I HN 0.613 nan 8.210 nan 0.000 0.438 149 Q N 5.687 125.452 119.800 -0.059 0.000 2.349 149 Q HA 0.246 4.586 4.340 0.001 0.000 0.254 149 Q C 0.363 176.171 176.000 -0.321 0.000 0.980 149 Q CA -0.436 55.117 55.803 -0.417 0.000 0.924 149 Q CB 0.866 29.392 28.738 -0.353 0.000 1.209 149 Q HN 0.543 nan 8.270 nan 0.000 0.445 150 N N 3.062 121.546 118.700 -0.360 0.000 2.512 150 N HA -0.027 4.713 4.740 0.001 0.000 0.183 150 N C 0.863 176.267 175.510 -0.178 0.000 1.073 150 N CA 0.978 53.903 53.050 -0.209 0.000 0.911 150 N CB 0.349 38.736 38.487 -0.167 0.000 0.964 150 N HN 0.918 nan 8.380 nan 0.000 0.447 151 G N 1.831 110.483 108.800 -0.246 0.000 2.159 151 G HA2 -0.254 3.707 3.960 0.001 0.000 0.256 151 G HA3 -0.254 3.707 3.960 0.001 0.000 0.256 151 G C -0.106 174.734 174.900 -0.100 0.000 0.977 151 G CA 0.576 45.568 45.100 -0.180 0.000 0.652 151 G HN 0.555 nan 8.290 nan 0.000 0.531 152 D N -2.149 118.211 120.400 -0.066 0.000 2.804 152 D HA 0.300 4.940 4.640 0.001 0.000 0.308 152 D C 0.542 176.982 176.300 0.233 0.000 1.371 152 D CA -1.161 52.895 54.000 0.093 0.000 0.823 152 D CB -0.913 39.912 40.800 0.043 0.000 1.126 152 D HN 0.608 nan 8.370 nan 0.000 0.467 153 W N 0.565 121.811 121.300 -0.089 0.000 4.706 153 W HA -0.215 4.445 4.660 0.001 0.000 0.366 153 W C -0.084 176.489 176.519 0.091 0.000 1.382 153 W CA 1.019 58.353 57.345 -0.018 0.000 0.832 153 W CB -2.530 26.847 29.460 -0.139 0.000 2.504 153 W HN 0.384 nan 8.180 nan 0.000 1.403 154 T N -3.143 111.438 114.554 0.045 0.000 2.894 154 T HA 0.801 5.152 4.350 0.001 0.000 0.309 154 T C -0.659 173.813 174.700 -0.381 0.000 1.208 154 T CA -1.015 61.096 62.100 0.019 0.000 1.016 154 T CB 2.132 71.006 68.868 0.009 0.000 1.192 154 T HN -0.042 nan 8.240 nan 0.000 0.491 155 F N 0.756 120.424 119.950 -0.470 0.000 2.639 155 F HA 0.823 5.351 4.527 0.001 0.000 0.339 155 F C 0.230 175.503 175.800 -0.879 0.000 1.071 155 F CA -0.685 56.898 58.000 -0.695 0.000 0.994 155 F CB 2.212 40.667 39.000 -0.909 0.000 1.341 155 F HN 0.987 nan 8.300 nan 0.000 0.498 156 Q N -0.495 119.135 119.800 -0.284 0.000 2.630 156 Q HA 0.706 5.046 4.340 0.001 0.000 0.295 156 Q C -1.715 174.378 176.000 0.154 0.000 0.944 156 Q CA -0.945 54.836 55.803 -0.037 0.000 0.766 156 Q CB 2.658 31.396 28.738 0.001 0.000 1.471 156 Q HN 0.716 nan 8.270 nan 0.000 0.416 157 T N 0.266 114.955 114.554 0.225 0.000 3.003 157 T HA 0.445 4.795 4.350 0.001 0.000 0.354 157 T C -2.025 172.754 174.700 0.131 0.000 1.651 157 T CA -0.643 61.563 62.100 0.177 0.000 1.103 157 T CB 1.223 70.219 68.868 0.213 0.000 1.450 157 T HN 0.575 nan 8.240 nan 0.000 0.484 158 L N 3.629 124.906 121.223 0.089 0.000 2.333 158 L HA 0.749 5.090 4.340 0.001 0.000 0.280 158 L C -0.686 176.210 176.870 0.043 0.000 1.004 158 L CA -1.204 53.674 54.840 0.064 0.000 0.820 158 L CB 2.056 44.156 42.059 0.069 0.000 1.247 158 L HN 0.423 nan 8.230 nan 0.000 0.416 159 V N 4.143 124.073 119.914 0.026 0.000 2.350 159 V HA 0.434 4.554 4.120 0.001 0.000 0.285 159 V C 0.101 176.323 176.094 0.213 0.000 1.014 159 V CA -0.308 62.025 62.300 0.056 0.000 0.831 159 V CB 1.532 33.322 31.823 -0.056 0.000 1.000 159 V HN 0.729 nan 8.190 nan 0.000 0.433 160 M N 5.273 124.979 119.600 0.177 0.000 2.478 160 M HA 0.614 5.095 4.480 0.001 0.000 0.327 160 M C -0.871 175.457 176.300 0.047 0.000 1.187 160 M CA -0.579 54.798 55.300 0.128 0.000 1.022 160 M CB 1.887 34.474 32.600 -0.021 0.000 1.629 160 M HN 0.473 nan 8.290 nan 0.000 0.461 161 L N 2.039 123.085 121.223 -0.296 0.000 2.343 161 L HA 0.402 4.742 4.340 0.001 0.000 0.278 161 L C -0.907 175.696 176.870 -0.445 0.000 0.996 161 L CA -0.096 54.408 54.840 -0.560 0.000 0.831 161 L CB 1.376 42.606 42.059 -1.382 0.000 1.232 161 L HN 0.660 nan 8.230 nan 0.000 0.413 162 E N 3.865 123.898 120.200 -0.277 0.000 1.814 162 E HA 0.348 4.699 4.350 0.001 0.000 0.264 162 E C -0.605 175.864 176.600 -0.218 0.000 1.179 162 E CA -0.061 56.212 56.400 -0.211 0.000 0.972 162 E CB 0.095 29.717 29.700 -0.130 0.000 1.077 162 E HN 0.635 nan 8.360 nan 0.000 0.417 163 T N -1.874 112.517 114.554 -0.273 0.000 3.172 163 T HA 0.226 4.576 4.350 0.001 0.000 0.320 163 T C -0.440 174.162 174.700 -0.163 0.000 1.085 163 T CA -0.873 61.103 62.100 -0.206 0.000 1.052 163 T CB 1.032 69.751 68.868 -0.247 0.000 1.107 163 T HN 0.009 nan 8.240 nan 0.000 0.458 164 V N 6.080 125.969 119.914 -0.042 0.000 2.387 164 V HA 0.344 4.464 4.120 0.001 0.000 0.260 164 V C -1.530 174.631 176.094 0.111 0.000 1.054 164 V CA -1.265 61.056 62.300 0.034 0.000 0.967 164 V CB 0.259 32.120 31.823 0.063 0.000 1.036 164 V HN 0.810 nan 8.190 nan 0.000 0.481 165 P HA 0.195 nan 4.420 nan 0.000 0.268 165 P C -0.594 176.845 177.300 0.231 0.000 1.204 165 P CA -0.272 63.020 63.100 0.320 0.000 0.768 165 P CB 0.660 32.616 31.700 0.426 0.000 0.842 166 R N 0.723 121.337 120.500 0.190 0.000 2.711 166 R HA 0.536 4.877 4.340 0.001 0.000 0.284 166 R C -0.173 176.178 176.300 0.086 0.000 0.968 166 R CA -0.960 55.210 56.100 0.117 0.000 0.924 166 R CB 0.843 31.193 30.300 0.084 0.000 1.162 166 R HN 0.313 nan 8.270 nan 0.000 0.465 167 S N 0.704 116.440 115.700 0.060 0.000 2.573 167 S HA 0.229 4.699 4.470 0.001 0.000 0.297 167 S C 1.286 175.893 174.600 0.011 0.000 1.280 167 S CA 1.698 59.916 58.200 0.031 0.000 1.061 167 S CB -0.143 63.069 63.200 0.018 0.000 0.812 167 S HN 1.038 nan 8.310 nan 0.000 0.500 168 G N 3.776 112.573 108.800 -0.007 0.000 2.279 168 G HA2 -0.196 3.764 3.960 0.001 0.000 0.223 168 G HA3 -0.196 3.764 3.960 0.001 0.000 0.223 168 G C -0.152 174.719 174.900 -0.050 0.000 1.015 168 G CA 0.152 45.238 45.100 -0.024 0.000 0.621 168 G HN 0.719 nan 8.290 nan 0.000 0.506 169 E N 0.213 120.373 120.200 -0.067 0.000 2.373 169 E HA 0.445 4.795 4.350 0.001 0.000 0.267 169 E C -0.438 176.041 176.600 -0.202 0.000 1.032 169 E CA 0.143 56.429 56.400 -0.189 0.000 0.889 169 E CB 2.561 32.081 29.700 -0.300 0.000 0.984 169 E HN 0.511 nan 8.360 nan 0.000 0.425 170 V N 5.349 125.114 119.914 -0.248 0.000 2.357 170 V HA 0.246 4.366 4.120 0.001 0.000 0.281 170 V C -1.515 174.529 176.094 -0.083 0.000 1.015 170 V CA -0.505 61.739 62.300 -0.093 0.000 0.827 170 V CB -0.067 31.744 31.823 -0.019 0.000 1.018 170 V HN 0.515 nan 8.190 nan 0.000 0.432 171 Y N 3.421 123.871 120.300 0.250 0.000 2.301 171 Y HA 0.673 5.223 4.550 0.001 0.000 0.328 171 Y C 1.037 177.191 175.900 0.423 0.000 1.242 171 Y CA -0.148 58.132 58.100 0.300 0.000 1.323 171 Y CB 1.620 40.191 38.460 0.185 0.000 1.266 171 Y HN 0.556 nan 8.280 nan 0.000 0.527 172 T N 1.216 116.201 114.554 0.718 0.000 2.971 172 T HA 0.251 4.602 4.350 0.001 0.000 0.304 172 T C -1.523 173.482 174.700 0.508 0.000 1.038 172 T CA -0.650 61.779 62.100 0.548 0.000 1.007 172 T CB 1.030 70.104 68.868 0.343 0.000 1.055 172 T HN 0.764 nan 8.240 nan 0.000 0.451 173 c N 4.360 123.029 118.600 0.114 0.000 2.251 173 c HA 0.612 5.182 4.570 0.001 0.000 0.323 173 c C 0.100 174.115 174.090 -0.125 0.000 1.241 173 c CA -0.331 55.757 56.329 -0.402 0.000 1.601 173 c CB -0.545 41.533 42.510 -0.720 0.000 2.251 173 c HN 0.958 nan 8.230 nan 0.000 0.488 174 Q N 4.608 124.391 119.800 -0.028 0.000 2.307 174 Q HA 0.681 5.022 4.340 0.001 0.000 0.262 174 Q C -1.531 174.438 176.000 -0.052 0.000 0.961 174 Q CA -0.402 55.414 55.803 0.022 0.000 0.882 174 Q CB 1.540 30.374 28.738 0.159 0.000 1.264 174 Q HN 0.679 nan 8.270 nan 0.000 0.446 175 V N 4.172 124.043 119.914 -0.071 0.000 2.444 175 V HA 0.350 4.470 4.120 0.001 0.000 0.294 175 V C -0.813 175.240 176.094 -0.068 0.000 1.022 175 V CA -0.639 61.601 62.300 -0.101 0.000 0.850 175 V CB 1.762 33.502 31.823 -0.139 0.000 0.992 175 V HN 0.835 nan 8.190 nan 0.000 0.426 176 E N 3.780 123.942 120.200 -0.063 0.000 2.158 176 E HA 0.539 4.889 4.350 0.001 0.000 0.271 176 E C -1.129 175.456 176.600 -0.026 0.000 0.911 176 E CA -0.465 55.914 56.400 -0.035 0.000 0.767 176 E CB 1.155 30.835 29.700 -0.033 0.000 1.120 176 E HN 0.740 nan 8.360 nan 0.000 0.405 177 H N 3.633 122.629 119.070 -0.123 0.000 3.046 177 H HA 0.226 4.782 4.556 0.001 0.000 0.363 177 H C -2.413 172.875 175.328 -0.068 0.000 1.203 177 H CA -2.056 53.910 56.048 -0.138 0.000 1.169 177 H CB 2.134 31.772 29.762 -0.207 0.000 1.851 177 H HN 0.262 nan 8.280 nan 0.000 0.546 178 P HA -0.153 nan 4.420 nan 0.000 0.222 178 P C 1.121 178.517 177.300 0.161 0.000 1.142 178 P CA 1.940 64.997 63.100 -0.070 0.000 0.788 178 P CB 0.213 31.788 31.700 -0.210 0.000 0.767 179 S N -2.421 113.572 115.700 0.488 0.000 2.593 179 S HA 0.095 4.565 4.470 0.001 0.000 0.217 179 S C 0.575 175.261 174.600 0.143 0.000 0.966 179 S CA -0.205 58.160 58.200 0.276 0.000 0.914 179 S CB -0.461 62.874 63.200 0.225 0.000 0.776 179 S HN 0.018 nan 8.310 nan 0.000 0.523 180 V N 2.076 122.070 119.914 0.134 0.000 2.638 180 V HA 0.468 4.589 4.120 0.001 0.000 0.306 180 V C 1.182 177.301 176.094 0.043 0.000 1.052 180 V CA 0.025 62.363 62.300 0.062 0.000 0.885 180 V CB 1.870 33.713 31.823 0.034 0.000 0.999 180 V HN 0.495 nan 8.190 nan 0.000 0.424 181 T N 2.214 116.784 114.554 0.027 0.000 2.857 181 T HA 0.039 4.390 4.350 0.001 0.000 0.266 181 T C 0.901 175.605 174.700 0.006 0.000 1.048 181 T CA 1.250 63.359 62.100 0.015 0.000 1.139 181 T CB -0.045 68.831 68.868 0.012 0.000 0.874 181 T HN 0.752 nan 8.240 nan 0.000 0.455 182 S N 2.504 118.206 115.700 0.004 0.000 2.502 182 S HA 0.522 4.993 4.470 0.001 0.000 0.304 182 S C -2.856 171.738 174.600 -0.009 0.000 1.097 182 S CA -1.936 56.260 58.200 -0.005 0.000 1.045 182 S CB 1.203 64.398 63.200 -0.008 0.000 1.019 182 S HN 0.189 nan 8.310 nan 0.000 0.481 183 P HA -0.005 nan 4.420 nan 0.000 0.263 183 P C -0.842 176.444 177.300 -0.024 0.000 1.168 183 P CA -0.240 62.847 63.100 -0.021 0.000 0.759 183 P CB 0.165 31.849 31.700 -0.025 0.000 0.782 184 L N 3.735 124.941 121.223 -0.027 0.000 2.395 184 L HA 0.456 4.796 4.340 0.001 0.000 0.269 184 L C 1.188 178.043 176.870 -0.025 0.000 1.133 184 L CA 0.811 55.636 54.840 -0.025 0.000 0.812 184 L CB 0.546 42.586 42.059 -0.033 0.000 1.125 184 L HN 0.542 nan 8.230 nan 0.000 0.452 185 T N -0.608 113.940 114.554 -0.010 0.000 2.956 185 T HA 0.787 5.138 4.350 0.001 0.000 0.312 185 T C -0.923 173.797 174.700 0.034 0.000 1.151 185 T CA -0.766 61.337 62.100 0.005 0.000 1.024 185 T CB 1.510 70.378 68.868 0.001 0.000 1.140 185 T HN 0.180 nan 8.240 nan 0.000 0.473 186 V N 1.833 121.785 119.914 0.063 0.000 2.577 186 V HA 0.497 4.618 4.120 0.001 0.000 0.303 186 V C -0.312 175.901 176.094 0.198 0.000 1.042 186 V CA -0.771 61.598 62.300 0.115 0.000 0.872 186 V CB 1.792 33.684 31.823 0.114 0.000 0.998 186 V HN 0.985 nan 8.190 nan 0.000 0.423 187 E N 3.359 123.685 120.200 0.210 0.000 2.232 187 E HA 0.442 4.792 4.350 0.001 0.000 0.265 187 E C -1.329 175.498 176.600 0.379 0.000 1.001 187 E CA -0.674 55.891 56.400 0.275 0.000 0.870 187 E CB 2.298 32.098 29.700 0.166 0.000 1.175 187 E HN 0.679 nan 8.360 nan 0.000 0.407 188 W N 3.196 124.625 121.300 0.215 0.000 2.728 188 W HA 0.259 4.920 4.660 0.001 0.000 0.324 188 W C -1.347 175.281 176.519 0.182 0.000 1.012 188 W CA -0.606 56.859 57.345 0.201 0.000 1.279 188 W CB 0.861 30.467 29.460 0.243 0.000 1.289 188 W HN 0.446 nan 8.180 nan 0.000 0.418 189 R N 3.831 124.135 120.500 -0.328 0.000 2.316 189 R HA 0.374 4.715 4.340 0.001 0.000 0.314 189 R C 0.715 176.817 176.300 -0.330 0.000 1.069 189 R CA 0.045 56.003 56.100 -0.235 0.000 0.959 189 R CB 0.736 30.904 30.300 -0.221 0.000 0.987 189 R HN 0.499 nan 8.270 nan 0.000 0.446 190 A N 0.000 122.826 122.820 0.010 0.000 2.254 190 A HA 0.000 4.320 4.320 0.001 0.000 0.244 190 A CA 0.000 52.138 52.037 0.168 0.000 0.836 190 A CB 0.000 19.142 19.000 0.237 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486