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 32c2_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIS SDYAWNWIRQ FPGNKLEWMG DATA SEQUENCE YISYSGSTSY NPSLKSRISI TRDTSKNQFF LQLSSVTTED TATYYcARGY DATA SEQUENCE YGSSHSPVWG AGTTVTVSSA KTTPPPVYPL VPGSLAQTNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIEP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.336 176.300 0.059 0.000 2.045 1 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 V N 2.191 122.144 119.914 0.065 0.000 2.357 2 V HA 0.036 4.156 4.120 -0.000 0.000 0.239 2 V C 0.745 176.877 176.094 0.063 0.000 1.168 2 V CA 0.779 63.122 62.300 0.070 0.000 1.262 2 V CB -0.374 31.459 31.823 0.017 0.000 1.314 2 V HN 0.149 nan 8.190 nan 0.000 0.486 3 Q N 4.452 124.293 119.800 0.069 0.000 2.303 3 Q HA 0.647 4.987 4.340 -0.000 0.000 0.257 3 Q C -0.617 175.433 176.000 0.083 0.000 0.941 3 Q CA -0.378 55.467 55.803 0.069 0.000 0.931 3 Q CB 1.611 30.384 28.738 0.058 0.000 1.215 3 Q HN 0.788 nan 8.270 nan 0.000 0.437 4 L N 1.026 122.308 121.223 0.098 0.000 2.404 4 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 4 L C -0.991 175.951 176.870 0.120 0.000 0.980 4 L CA -1.012 53.899 54.840 0.119 0.000 0.836 4 L CB 1.367 43.518 42.059 0.154 0.000 1.238 4 L HN 0.508 nan 8.230 nan 0.000 0.408 5 Q N 1.761 121.629 119.800 0.115 0.000 2.304 5 Q HA 0.474 4.813 4.340 -0.000 0.000 0.270 5 Q C -1.227 174.850 176.000 0.127 0.000 1.035 5 Q CA -0.819 55.056 55.803 0.121 0.000 0.781 5 Q CB 2.713 31.512 28.738 0.103 0.000 1.261 5 Q HN 0.672 nan 8.270 nan 0.000 0.444 6 E N 2.196 122.489 120.200 0.154 0.000 2.349 6 E HA 0.429 4.778 4.350 -0.000 0.000 0.265 6 E C -0.818 175.870 176.600 0.147 0.000 1.064 6 E CA -0.478 56.039 56.400 0.195 0.000 0.886 6 E CB 1.484 31.375 29.700 0.319 0.000 1.036 6 E HN 0.686 nan 8.360 nan 0.000 0.413 7 S N 0.132 115.911 115.700 0.131 0.000 2.536 7 S HA 0.861 5.331 4.470 -0.000 0.000 0.271 7 S C -0.131 174.482 174.600 0.021 0.000 1.134 7 S CA -0.208 58.030 58.200 0.064 0.000 0.897 7 S CB 1.842 65.076 63.200 0.055 0.000 1.094 7 S HN 1.011 nan 8.310 nan 0.000 0.473 8 G N 1.282 110.065 108.800 -0.028 0.000 2.494 8 G HA2 0.706 4.665 3.960 -0.000 0.000 0.308 8 G HA3 0.706 4.665 3.960 -0.000 0.000 0.308 8 G C -3.073 171.776 174.900 -0.085 0.000 1.263 8 G CA -0.528 44.523 45.100 -0.083 0.000 0.840 8 G HN 0.772 nan 8.290 nan 0.000 0.479 9 P HA 0.547 nan 4.420 nan 0.000 0.312 9 P C 0.426 177.672 177.300 -0.090 0.000 1.308 9 P CA 0.596 63.643 63.100 -0.089 0.000 0.743 9 P CB 1.526 33.171 31.700 -0.091 0.000 1.364 10 G N -1.677 107.080 108.800 -0.072 0.000 2.599 10 G HA2 0.215 4.174 3.960 -0.000 0.000 0.196 10 G HA3 0.215 4.174 3.960 -0.000 0.000 0.196 10 G C -0.261 174.612 174.900 -0.046 0.000 1.148 10 G CA 0.148 45.207 45.100 -0.068 0.000 0.809 10 G HN 0.451 nan 8.290 nan 0.000 0.764 11 L N 2.284 123.493 121.223 -0.022 0.000 2.385 11 L HA 0.773 5.113 4.340 -0.000 0.000 0.273 11 L C -1.095 175.790 176.870 0.025 0.000 0.990 11 L CA -0.878 53.978 54.840 0.028 0.000 0.821 11 L CB 1.638 43.744 42.059 0.078 0.000 1.279 11 L HN 0.122 nan 8.230 nan 0.000 0.412 12 V N 1.713 121.648 119.914 0.035 0.000 3.012 12 V HA 0.586 4.706 4.120 -0.000 0.000 0.307 12 V C -0.712 175.401 176.094 0.031 0.000 1.166 12 V CA -1.171 61.136 62.300 0.013 0.000 0.974 12 V CB 1.896 33.701 31.823 -0.031 0.000 1.040 12 V HN 0.719 nan 8.190 nan 0.000 0.428 13 K N 4.539 124.949 120.400 0.017 0.000 2.368 13 K HA 0.460 4.779 4.320 -0.000 0.000 0.282 13 K C -2.299 174.305 176.600 0.006 0.000 1.035 13 K CA -1.779 54.518 56.287 0.016 0.000 0.973 13 K CB 0.219 32.722 32.500 0.004 0.000 0.957 13 K HN 0.666 nan 8.250 nan 0.000 0.474 14 P HA -0.110 nan 4.420 nan 0.000 0.271 14 P C -0.696 176.601 177.300 -0.005 0.000 1.233 14 P CA 0.086 63.191 63.100 0.008 0.000 0.795 14 P CB 0.401 32.109 31.700 0.014 0.000 0.936 15 S N -2.394 113.301 115.700 -0.008 0.000 3.614 15 S HA -0.210 4.260 4.470 -0.000 0.000 0.360 15 S C 0.165 174.751 174.600 -0.023 0.000 1.023 15 S CA 1.208 59.399 58.200 -0.016 0.000 1.114 15 S CB -1.653 61.539 63.200 -0.013 0.000 0.907 15 S HN 0.787 nan 8.310 nan 0.000 0.470 16 Q N -0.139 119.644 119.800 -0.029 0.000 3.146 16 Q HA 0.665 5.005 4.340 -0.000 0.000 0.318 16 Q C -0.935 175.033 176.000 -0.054 0.000 0.992 16 Q CA -0.547 55.233 55.803 -0.039 0.000 0.809 16 Q CB 1.617 30.334 28.738 -0.036 0.000 1.490 16 Q HN 0.434 nan 8.270 nan 0.000 0.493 17 S N 1.167 116.827 115.700 -0.068 0.000 2.456 17 S HA 0.566 5.036 4.470 -0.000 0.000 0.316 17 S C -0.818 173.712 174.600 -0.117 0.000 1.089 17 S CA -0.818 57.328 58.200 -0.090 0.000 1.101 17 S CB 1.094 64.242 63.200 -0.087 0.000 0.995 17 S HN 0.514 nan 8.310 nan 0.000 0.468 18 L N 2.493 123.625 121.223 -0.151 0.000 2.325 18 L HA 0.874 5.214 4.340 -0.000 0.000 0.279 18 L C -0.559 176.161 176.870 -0.251 0.000 1.054 18 L CA 0.102 54.816 54.840 -0.210 0.000 0.804 18 L CB 1.713 43.613 42.059 -0.265 0.000 1.200 18 L HN 0.915 nan 8.230 nan 0.000 0.436 19 S N 5.969 121.508 115.700 -0.268 0.000 2.653 19 S HA 0.596 5.066 4.470 -0.000 0.000 0.268 19 S C -0.962 173.471 174.600 -0.278 0.000 1.153 19 S CA -0.890 57.145 58.200 -0.274 0.000 1.036 19 S CB 0.095 63.173 63.200 -0.203 0.000 1.103 19 S HN 0.982 nan 8.310 nan 0.000 0.466 20 L N 0.062 121.074 121.223 -0.353 0.000 2.362 20 L HA 0.915 5.254 4.340 -0.000 0.000 0.271 20 L C -0.174 176.654 176.870 -0.070 0.000 1.002 20 L CA -0.706 53.983 54.840 -0.252 0.000 0.818 20 L CB 1.825 43.698 42.059 -0.310 0.000 1.298 20 L HN 0.556 nan 8.230 nan 0.000 0.420 21 T N 1.052 115.682 114.554 0.127 0.000 2.922 21 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 21 T C -0.618 174.326 174.700 0.407 0.000 1.005 21 T CA -0.305 62.070 62.100 0.459 0.000 1.061 21 T CB 1.118 70.219 68.868 0.389 0.000 1.007 21 T HN 0.821 nan 8.240 nan 0.000 0.502 22 c N 5.208 123.973 118.600 0.274 0.000 2.381 22 c HA 0.783 5.353 4.570 -0.000 0.000 0.328 22 c C 0.125 174.283 174.090 0.114 0.000 1.190 22 c CA -0.361 55.977 56.329 0.013 0.000 1.369 22 c CB -0.302 41.761 42.510 -0.745 0.000 2.029 22 c HN 1.062 nan 8.230 nan 0.000 0.448 23 T N 3.351 117.995 114.554 0.150 0.000 2.824 23 T HA 0.731 5.081 4.350 -0.000 0.000 0.280 23 T C -0.695 174.069 174.700 0.107 0.000 0.995 23 T CA -0.503 61.675 62.100 0.131 0.000 1.009 23 T CB 1.317 70.253 68.868 0.114 0.000 0.955 23 T HN 0.612 nan 8.240 nan 0.000 0.452 24 V N 3.910 123.851 119.914 0.044 0.000 2.555 24 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 24 V C 0.606 176.705 176.094 0.007 0.000 1.038 24 V CA -0.704 61.608 62.300 0.020 0.000 0.887 24 V CB 1.903 33.677 31.823 -0.081 0.000 0.991 24 V HN 1.268 nan 8.190 nan 0.000 0.434 25 T N 0.295 114.874 114.554 0.042 0.000 2.924 25 T HA 0.753 5.103 4.350 -0.000 0.000 0.291 25 T C 0.844 175.583 174.700 0.065 0.000 1.045 25 T CA 0.218 62.342 62.100 0.040 0.000 1.015 25 T CB 1.821 70.711 68.868 0.038 0.000 1.103 25 T HN 1.702 nan 8.240 nan 0.000 0.496 26 G N 0.254 109.087 108.800 0.056 0.000 2.336 26 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.233 26 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.233 26 G C -0.248 174.715 174.900 0.105 0.000 1.053 26 G CA 0.406 45.548 45.100 0.070 0.000 0.625 26 G HN 1.105 nan 8.290 nan 0.000 0.511 27 Y N 1.088 121.380 120.300 -0.014 0.000 2.602 27 Y HA 0.722 5.271 4.550 -0.000 0.000 0.342 27 Y C -0.067 175.801 175.900 -0.054 0.000 1.029 27 Y CA -0.529 57.566 58.100 -0.007 0.000 1.080 27 Y CB 2.220 40.703 38.460 0.037 0.000 1.284 27 Y HN 0.339 nan 8.280 nan 0.000 0.485 28 S N 4.184 119.894 115.700 0.016 0.000 2.437 28 S HA 0.360 4.830 4.470 -0.000 0.000 0.305 28 S C 0.992 175.679 174.600 0.145 0.000 1.109 28 S CA -0.823 57.381 58.200 0.006 0.000 1.099 28 S CB 0.144 63.273 63.200 -0.117 0.000 1.004 28 S HN 0.599 nan 8.310 nan 0.000 0.475 29 I N 4.175 124.631 120.570 -0.190 0.000 2.113 29 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 29 I C 1.719 177.855 176.117 0.031 0.000 1.064 29 I CA 1.333 62.364 61.300 -0.448 0.000 1.320 29 I CB -1.956 35.663 38.000 -0.636 0.000 1.028 29 I HN 0.536 nan 8.210 nan 0.000 0.406 30 S N 0.566 116.292 115.700 0.043 0.000 3.227 30 S HA 0.089 4.559 4.470 -0.000 0.000 0.249 30 S C 1.374 176.089 174.600 0.191 0.000 1.322 30 S CA 0.385 58.678 58.200 0.154 0.000 1.253 30 S CB -0.236 63.005 63.200 0.068 0.000 1.076 30 S HN 0.479 nan 8.310 nan 0.000 0.471 31 S N 0.582 116.449 115.700 0.279 0.000 2.684 31 S HA 0.252 4.722 4.470 -0.000 0.000 0.268 31 S C -0.400 174.273 174.600 0.122 0.000 1.075 31 S CA -0.256 58.049 58.200 0.175 0.000 1.184 31 S CB 0.400 63.664 63.200 0.107 0.000 1.129 31 S HN 0.521 nan 8.310 nan 0.000 0.630 32 D N -1.456 119.036 120.400 0.153 0.000 3.122 32 D HA 0.178 4.818 4.640 -0.000 0.000 0.304 32 D C -1.705 174.773 176.300 0.296 0.000 1.162 32 D CA -0.080 53.895 54.000 -0.040 0.000 0.715 32 D CB -0.332 40.666 40.800 0.330 0.000 1.299 32 D HN 0.009 nan 8.370 nan 0.000 0.465 33 Y N -2.017 118.127 120.300 -0.260 0.000 2.504 33 Y HA -0.012 4.538 4.550 -0.000 0.000 0.254 33 Y C 0.377 175.985 175.900 -0.488 0.000 1.695 33 Y CA 0.578 58.391 58.100 -0.478 0.000 1.423 33 Y CB -1.057 36.975 38.460 -0.714 0.000 2.065 33 Y HN 0.518 nan 8.280 nan 0.000 0.254 34 A N 0.043 122.609 122.820 -0.424 0.000 2.325 34 A HA 0.756 5.076 4.320 -0.000 0.000 0.333 34 A C -1.550 175.641 177.584 -0.656 0.000 1.155 34 A CA -0.679 51.117 52.037 -0.400 0.000 0.814 34 A CB 0.624 19.310 19.000 -0.524 0.000 1.206 34 A HN 0.580 nan 8.150 nan 0.000 0.482 35 W N 2.524 123.763 121.300 -0.101 0.000 2.363 35 W HA 0.419 5.079 4.660 -0.000 0.000 0.314 35 W C -0.265 176.303 176.519 0.082 0.000 0.994 35 W CA -0.559 56.596 57.345 -0.316 0.000 1.449 35 W CB 0.621 29.450 29.460 -1.053 0.000 1.248 35 W HN 0.811 nan 8.180 nan 0.000 0.409 36 N N 0.545 119.409 118.700 0.273 0.000 2.530 36 N HA 0.651 5.391 4.740 -0.000 0.000 0.283 36 N C -1.310 174.276 175.510 0.126 0.000 1.238 36 N CA -0.780 52.493 53.050 0.372 0.000 0.971 36 N CB 0.975 39.797 38.487 0.558 0.000 1.195 36 N HN 0.314 nan 8.380 nan 0.000 0.583 37 W N -0.931 120.459 121.300 0.150 0.000 2.761 37 W HA 0.716 5.376 4.660 -0.000 0.000 0.340 37 W C -0.778 175.695 176.519 -0.077 0.000 1.072 37 W CA -0.594 56.767 57.345 0.027 0.000 1.215 37 W CB 1.405 30.869 29.460 0.007 0.000 1.420 37 W HN 0.257 nan 8.180 nan 0.000 0.519 38 I N 2.809 123.506 120.570 0.212 0.000 2.692 38 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 38 I C -0.648 175.460 176.117 -0.016 0.000 1.200 38 I CA -1.470 59.868 61.300 0.063 0.000 1.036 38 I CB 2.118 40.118 38.000 -0.001 0.000 1.258 38 I HN 0.431 nan 8.210 nan 0.000 0.421 39 R N 3.770 124.141 120.500 -0.214 0.000 2.711 39 R HA 0.678 5.018 4.340 -0.000 0.000 0.284 39 R C -1.130 174.859 176.300 -0.520 0.000 0.968 39 R CA -0.887 54.859 56.100 -0.589 0.000 0.924 39 R CB 2.458 32.119 30.300 -1.065 0.000 1.162 39 R HN 0.704 nan 8.270 nan 0.000 0.465 40 Q N 2.994 122.477 119.800 -0.529 0.000 2.309 40 Q HA 0.295 4.635 4.340 -0.000 0.000 0.270 40 Q C -1.436 174.329 176.000 -0.393 0.000 1.023 40 Q CA -0.726 54.882 55.803 -0.324 0.000 0.758 40 Q CB 1.018 29.789 28.738 0.055 0.000 1.247 40 Q HN 0.549 nan 8.270 nan 0.000 0.455 41 F N 3.241 123.193 119.950 0.003 0.000 2.390 41 F HA 0.344 4.871 4.527 -0.000 0.000 0.307 41 F C -1.635 174.186 175.800 0.036 0.000 1.227 41 F CA -2.290 55.716 58.000 0.010 0.000 1.179 41 F CB -0.180 38.832 39.000 0.019 0.000 1.280 41 F HN 0.502 nan 8.300 nan 0.000 0.548 42 P HA 0.093 nan 4.420 nan 0.000 0.252 42 P C 0.209 177.593 177.300 0.141 0.000 1.183 42 P CA 0.955 64.147 63.100 0.152 0.000 0.973 42 P CB -0.524 31.259 31.700 0.138 0.000 0.990 43 G N 4.342 113.215 108.800 0.123 0.000 2.914 43 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.254 43 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.254 43 G C 0.673 175.647 174.900 0.124 0.000 1.449 43 G CA 0.123 45.288 45.100 0.108 0.000 0.925 43 G HN 0.603 nan 8.290 nan 0.000 0.555 44 N N -1.987 116.774 118.700 0.102 0.000 2.588 44 N HA -0.248 4.492 4.740 -0.000 0.000 0.245 44 N C -0.159 175.433 175.510 0.138 0.000 1.211 44 N CA 2.574 55.684 53.050 0.101 0.000 0.760 44 N CB -0.425 38.110 38.487 0.081 0.000 1.160 44 N HN 0.859 nan 8.380 nan 0.000 0.569 45 K N -0.434 120.078 120.400 0.186 0.000 2.615 45 K HA 0.539 4.858 4.320 -0.000 0.000 0.249 45 K C -1.594 175.161 176.600 0.257 0.000 0.977 45 K CA -0.416 56.037 56.287 0.277 0.000 0.833 45 K CB 1.623 34.395 32.500 0.454 0.000 1.208 45 K HN 0.016 nan 8.250 nan 0.000 0.443 46 L N 1.527 122.890 121.223 0.232 0.000 2.408 46 L HA 0.543 4.882 4.340 -0.000 0.000 0.268 46 L C -1.121 175.881 176.870 0.221 0.000 0.986 46 L CA -0.342 54.614 54.840 0.193 0.000 0.820 46 L CB 2.204 44.398 42.059 0.224 0.000 1.303 46 L HN 0.682 nan 8.230 nan 0.000 0.411 47 E N 2.213 122.517 120.200 0.173 0.000 2.281 47 E HA 0.180 4.530 4.350 -0.000 0.000 0.266 47 E C -1.796 174.928 176.600 0.205 0.000 0.893 47 E CA -0.715 55.815 56.400 0.217 0.000 0.798 47 E CB 1.043 30.891 29.700 0.247 0.000 1.245 47 E HN 0.531 nan 8.360 nan 0.000 0.410 48 W N 7.020 128.396 121.300 0.126 0.000 2.368 48 W HA 0.185 4.845 4.660 -0.000 0.000 0.316 48 W C 0.137 176.745 176.519 0.148 0.000 1.375 48 W CA 0.037 57.459 57.345 0.129 0.000 1.261 48 W CB 0.701 30.238 29.460 0.129 0.000 1.298 48 W HN 0.752 nan 8.180 nan 0.000 0.539 49 M N 4.443 123.646 119.600 -0.662 0.000 2.412 49 M HA 0.316 4.795 4.480 -0.000 0.000 0.263 49 M C 1.082 176.754 176.300 -1.047 0.000 1.122 49 M CA 1.487 56.443 55.300 -0.574 0.000 1.179 49 M CB -0.046 32.436 32.600 -0.198 0.000 1.335 49 M HN 0.567 nan 8.290 nan 0.000 0.465 50 G N -1.267 106.735 108.800 -1.331 0.000 2.316 50 G HA2 0.361 4.321 3.960 -0.000 0.000 0.296 50 G HA3 0.361 4.321 3.960 -0.000 0.000 0.296 50 G C -2.132 172.782 174.900 0.023 0.000 1.399 50 G CA -0.817 43.752 45.100 -0.886 0.000 0.833 50 G HN 0.231 nan 8.290 nan 0.000 0.565 51 Y N -1.193 119.278 120.300 0.284 0.000 2.857 51 Y HA 0.905 5.455 4.550 -0.000 0.000 0.318 51 Y C -1.017 175.016 175.900 0.222 0.000 1.313 51 Y CA -2.430 55.870 58.100 0.334 0.000 1.117 51 Y CB 1.640 40.338 38.460 0.398 0.000 1.344 51 Y HN 1.057 nan 8.280 nan 0.000 0.525 52 I N 2.203 123.226 120.570 0.755 0.000 2.560 52 I HA 0.450 4.619 4.170 -0.000 0.000 0.283 52 I C -0.897 175.485 176.117 0.441 0.000 1.115 52 I CA -0.720 60.881 61.300 0.502 0.000 1.066 52 I CB 1.324 39.538 38.000 0.357 0.000 1.221 52 I HN 0.867 nan 8.210 nan 0.000 0.450 53 S N 5.689 121.566 115.700 0.296 0.000 2.572 53 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 53 S C 1.183 175.685 174.600 -0.163 0.000 1.341 53 S CA 0.273 58.376 58.200 -0.162 0.000 1.043 53 S CB 0.223 63.036 63.200 -0.646 0.000 0.887 53 S HN 0.739 nan 8.310 nan 0.000 0.516 54 Y N 1.016 121.298 120.300 -0.030 0.000 2.365 54 Y HA -0.060 4.489 4.550 -0.000 0.000 0.287 54 Y C 1.872 177.750 175.900 -0.036 0.000 1.162 54 Y CA 1.038 59.179 58.100 0.068 0.000 1.260 54 Y CB -1.390 37.140 38.460 0.116 0.000 0.976 54 Y HN 0.546 nan 8.280 nan 0.000 0.548 55 S N -0.097 114.998 115.700 -1.009 0.000 2.428 55 S HA 0.162 4.632 4.470 -0.000 0.000 0.230 55 S C 1.915 176.350 174.600 -0.276 0.000 1.014 55 S CA 1.048 58.848 58.200 -0.667 0.000 0.957 55 S CB -0.564 62.174 63.200 -0.771 0.000 0.784 55 S HN 0.980 nan 8.310 nan 0.000 0.499 56 G N 0.934 109.611 108.800 -0.204 0.000 2.179 56 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 56 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 56 G C 0.167 175.044 174.900 -0.038 0.000 0.990 56 G CA 0.191 45.248 45.100 -0.070 0.000 0.646 56 G HN 0.530 nan 8.290 nan 0.000 0.517 57 S N 0.361 116.020 115.700 -0.069 0.000 2.610 57 S HA 0.742 5.212 4.470 -0.000 0.000 0.273 57 S C 0.475 175.102 174.600 0.045 0.000 1.274 57 S CA 0.875 59.068 58.200 -0.011 0.000 1.023 57 S CB 1.209 64.402 63.200 -0.011 0.000 0.962 57 S HN 1.436 nan 8.310 nan 0.000 0.523 58 T N 0.474 114.980 114.554 -0.080 0.000 2.900 58 T HA 0.681 5.030 4.350 -0.000 0.000 0.295 58 T C -0.858 173.464 174.700 -0.630 0.000 1.044 58 T CA -0.712 61.183 62.100 -0.342 0.000 0.995 58 T CB 1.626 70.240 68.868 -0.424 0.000 1.072 58 T HN 0.455 nan 8.240 nan 0.000 0.473 59 S N 2.205 117.294 115.700 -1.018 0.000 2.647 59 S HA 0.644 5.114 4.470 -0.000 0.000 0.300 59 S C -1.652 172.624 174.600 -0.541 0.000 1.129 59 S CA -0.689 57.083 58.200 -0.715 0.000 1.029 59 S CB 0.280 63.115 63.200 -0.608 0.000 1.007 59 S HN 0.617 nan 8.310 nan 0.000 0.484 60 Y N 2.528 122.801 120.300 -0.045 0.000 2.453 60 Y HA 0.482 5.032 4.550 -0.000 0.000 0.326 60 Y C 0.828 176.713 175.900 -0.025 0.000 1.186 60 Y CA -1.274 56.754 58.100 -0.121 0.000 1.200 60 Y CB 0.614 39.023 38.460 -0.086 0.000 1.247 60 Y HN 0.638 nan 8.280 nan 0.000 0.482 61 N N 2.552 121.245 118.700 -0.013 0.000 2.470 61 N HA 0.101 4.841 4.740 -0.000 0.000 0.268 61 N C -2.076 173.519 175.510 0.142 0.000 1.136 61 N CA -1.718 51.410 53.050 0.130 0.000 0.961 61 N CB 1.221 39.711 38.487 0.004 0.000 1.067 61 N HN 0.289 nan 8.380 nan 0.000 0.468 62 P HA -0.190 nan 4.420 nan 0.000 0.217 62 P C 1.411 178.759 177.300 0.079 0.000 1.148 62 P CA 1.171 64.342 63.100 0.118 0.000 0.834 62 P CB 0.259 32.028 31.700 0.116 0.000 0.783 63 S N -0.830 114.920 115.700 0.082 0.000 2.356 63 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 63 S C 1.418 176.035 174.600 0.029 0.000 1.032 63 S CA 1.135 59.370 58.200 0.058 0.000 1.005 63 S CB -0.730 62.515 63.200 0.075 0.000 0.867 63 S HN -0.087 nan 8.310 nan 0.000 0.449 64 L N 1.375 122.607 121.223 0.014 0.000 2.653 64 L HA 0.435 4.775 4.340 -0.000 0.000 0.231 64 L C 0.529 177.353 176.870 -0.078 0.000 1.153 64 L CA 0.182 55.004 54.840 -0.030 0.000 0.933 64 L CB -1.573 40.458 42.059 -0.046 0.000 1.175 64 L HN 0.245 nan 8.230 nan 0.000 0.473 65 K N 0.545 120.922 120.400 -0.039 0.000 2.295 65 K HA 0.219 4.538 4.320 -0.000 0.000 0.270 65 K C 0.971 177.525 176.600 -0.077 0.000 1.011 65 K CA 0.805 57.054 56.287 -0.064 0.000 0.953 65 K CB 0.559 33.077 32.500 0.030 0.000 0.956 65 K HN 0.143 nan 8.250 nan 0.000 0.477 66 S N 1.594 117.225 115.700 -0.115 0.000 2.765 66 S HA -0.201 4.269 4.470 -0.000 0.000 0.266 66 S C 0.321 174.861 174.600 -0.100 0.000 1.302 66 S CA 1.413 59.562 58.200 -0.085 0.000 1.274 66 S CB -1.553 61.622 63.200 -0.042 0.000 1.559 66 S HN 0.854 nan 8.310 nan 0.000 0.658 67 R N -0.445 119.972 120.500 -0.139 0.000 2.504 67 R HA 0.657 4.997 4.340 -0.000 0.000 0.341 67 R C 0.024 176.222 176.300 -0.171 0.000 0.905 67 R CA -0.316 55.709 56.100 -0.124 0.000 1.133 67 R CB 0.369 30.620 30.300 -0.082 0.000 1.704 67 R HN 0.481 nan 8.270 nan 0.000 0.503 68 I N 0.983 121.388 120.570 -0.274 0.000 3.145 68 I HA 0.600 4.770 4.170 -0.000 0.000 0.313 68 I C -1.460 174.357 176.117 -0.500 0.000 1.122 68 I CA -0.917 60.179 61.300 -0.341 0.000 0.987 68 I CB 2.593 40.387 38.000 -0.343 0.000 1.236 68 I HN 0.295 nan 8.210 nan 0.000 0.453 69 S N 4.795 120.282 115.700 -0.355 0.000 2.579 69 S HA 0.525 4.995 4.470 -0.000 0.000 0.290 69 S C -1.446 173.228 174.600 0.124 0.000 1.123 69 S CA -0.783 57.309 58.200 -0.180 0.000 0.894 69 S CB 0.929 64.080 63.200 -0.082 0.000 1.095 69 S HN 0.446 nan 8.310 nan 0.000 0.450 70 I N 3.746 124.552 120.570 0.394 0.000 2.382 70 I HA 0.485 4.655 4.170 -0.000 0.000 0.286 70 I C 0.439 176.742 176.117 0.309 0.000 1.002 70 I CA -0.428 61.102 61.300 0.384 0.000 1.135 70 I CB 2.016 40.308 38.000 0.486 0.000 1.288 70 I HN 0.930 nan 8.210 nan 0.000 0.448 71 T N 3.423 118.149 114.554 0.287 0.000 2.938 71 T HA 0.848 5.198 4.350 -0.000 0.000 0.285 71 T C -0.304 174.461 174.700 0.108 0.000 1.028 71 T CA -0.881 61.356 62.100 0.228 0.000 1.005 71 T CB 2.343 71.376 68.868 0.274 0.000 1.157 71 T HN 0.778 nan 8.240 nan 0.000 0.550 72 R N -0.569 119.950 120.500 0.033 0.000 2.810 72 R HA 0.704 5.044 4.340 -0.000 0.000 0.266 72 R C -2.087 174.177 176.300 -0.060 0.000 1.061 72 R CA -0.904 55.103 56.100 -0.155 0.000 0.943 72 R CB 1.180 31.421 30.300 -0.098 0.000 1.237 72 R HN 0.669 nan 8.270 nan 0.000 0.459 73 D N 0.105 120.439 120.400 -0.111 0.000 2.586 73 D HA 0.084 4.723 4.640 -0.000 0.000 0.254 73 D C 0.650 176.927 176.300 -0.039 0.000 1.248 73 D CA -0.082 53.919 54.000 0.002 0.000 0.843 73 D CB 1.174 42.047 40.800 0.121 0.000 1.332 73 D HN 0.700 nan 8.370 nan 0.000 0.523 74 T N -1.540 112.983 114.554 -0.051 0.000 2.755 74 T HA -0.296 4.054 4.350 -0.000 0.000 0.266 74 T C 1.776 176.450 174.700 -0.043 0.000 1.041 74 T CA 1.796 63.858 62.100 -0.062 0.000 1.147 74 T CB -0.329 68.517 68.868 -0.038 0.000 0.847 74 T HN 0.173 nan 8.240 nan 0.000 0.478 75 S N 1.522 117.213 115.700 -0.015 0.000 2.474 75 S HA 0.066 4.535 4.470 -0.000 0.000 0.235 75 S C 1.415 176.014 174.600 -0.002 0.000 0.997 75 S CA 0.812 59.010 58.200 -0.004 0.000 0.949 75 S CB -0.122 63.086 63.200 0.013 0.000 0.766 75 S HN 0.709 nan 8.310 nan 0.000 0.517 76 K N 1.163 121.562 120.400 -0.001 0.000 2.619 76 K HA 0.149 4.468 4.320 -0.000 0.000 0.201 76 K C -0.288 176.299 176.600 -0.021 0.000 1.090 76 K CA -0.058 56.235 56.287 0.011 0.000 1.063 76 K CB 0.236 32.773 32.500 0.061 0.000 0.810 76 K HN 0.365 nan 8.250 nan 0.000 0.506 77 N N 1.959 120.612 118.700 -0.078 0.000 2.702 77 N HA -0.321 4.418 4.740 -0.000 0.000 0.255 77 N C -1.044 174.379 175.510 -0.145 0.000 0.983 77 N CA 1.221 54.179 53.050 -0.153 0.000 0.768 77 N CB -1.650 36.762 38.487 -0.125 0.000 0.918 77 N HN 0.552 nan 8.380 nan 0.000 0.540 78 Q N -1.347 118.374 119.800 -0.131 0.000 2.305 78 Q HA 0.631 4.971 4.340 -0.000 0.000 0.271 78 Q C -1.055 174.717 176.000 -0.379 0.000 1.046 78 Q CA -1.237 54.516 55.803 -0.084 0.000 0.798 78 Q CB 1.343 30.131 28.738 0.084 0.000 1.286 78 Q HN 0.251 nan 8.270 nan 0.000 0.435 79 F N 0.182 119.766 119.950 -0.611 0.000 2.507 79 F HA 0.863 5.390 4.527 -0.000 0.000 0.327 79 F C -1.489 174.049 175.800 -0.437 0.000 1.068 79 F CA -1.990 55.595 58.000 -0.692 0.000 0.965 79 F CB 0.764 39.590 39.000 -0.289 0.000 1.192 79 F HN 0.440 nan 8.300 nan 0.000 0.476 80 F N 1.562 121.659 119.950 0.245 0.000 2.618 80 F HA 0.783 5.309 4.527 -0.000 0.000 0.332 80 F C -0.884 175.022 175.800 0.176 0.000 1.061 80 F CA -1.502 56.606 58.000 0.181 0.000 0.974 80 F CB 1.623 40.665 39.000 0.070 0.000 1.310 80 F HN 0.609 nan 8.300 nan 0.000 0.491 81 L N 1.367 122.582 121.223 -0.015 0.000 2.385 81 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 81 L C -1.171 175.513 176.870 -0.311 0.000 0.990 81 L CA -0.233 54.349 54.840 -0.429 0.000 0.821 81 L CB 1.976 43.162 42.059 -1.456 0.000 1.279 81 L HN 0.734 nan 8.230 nan 0.000 0.412 82 Q N 4.753 124.424 119.800 -0.215 0.000 2.309 82 Q HA 0.496 4.836 4.340 -0.000 0.000 0.270 82 Q C -2.170 173.712 176.000 -0.197 0.000 1.023 82 Q CA -0.658 55.034 55.803 -0.185 0.000 0.758 82 Q CB 1.766 30.440 28.738 -0.107 0.000 1.247 82 Q HN 0.660 nan 8.270 nan 0.000 0.455 83 L N 3.161 124.264 121.223 -0.201 0.000 2.349 83 L HA 0.604 4.943 4.340 -0.000 0.000 0.278 83 L C -1.206 175.587 176.870 -0.128 0.000 0.996 83 L CA 0.005 54.747 54.840 -0.162 0.000 0.825 83 L CB 1.735 43.697 42.059 -0.162 0.000 1.243 83 L HN 0.708 nan 8.230 nan 0.000 0.412 84 S N 1.687 117.324 115.700 -0.105 0.000 2.664 84 S HA 0.590 5.060 4.470 -0.000 0.000 0.304 84 S C 0.399 174.962 174.600 -0.061 0.000 1.099 84 S CA -0.401 57.750 58.200 -0.082 0.000 1.003 84 S CB 1.625 64.779 63.200 -0.078 0.000 1.092 84 S HN 0.653 nan 8.310 nan 0.000 0.525 85 S N -0.409 115.262 115.700 -0.048 0.000 3.748 85 S HA -0.119 4.351 4.470 -0.000 0.000 0.329 85 S C 0.077 174.663 174.600 -0.024 0.000 1.104 85 S CA 0.129 58.309 58.200 -0.034 0.000 0.954 85 S CB -1.883 61.298 63.200 -0.033 0.000 0.910 85 S HN 0.588 nan 8.310 nan 0.000 0.494 86 V N 2.177 122.075 119.914 -0.026 0.000 2.599 86 V HA 0.254 4.374 4.120 -0.000 0.000 0.300 86 V C 1.495 177.592 176.094 0.005 0.000 1.034 86 V CA 1.084 63.379 62.300 -0.009 0.000 1.115 86 V CB 0.869 32.679 31.823 -0.021 0.000 0.934 86 V HN 0.772 nan 8.190 nan 0.000 0.485 87 T N 1.934 116.501 114.554 0.022 0.000 2.624 87 T HA 0.233 4.583 4.350 -0.000 0.000 0.223 87 T C 1.031 175.758 174.700 0.044 0.000 0.992 87 T CA 0.387 62.501 62.100 0.024 0.000 1.111 87 T CB 0.670 69.548 68.868 0.017 0.000 2.611 87 T HN 0.494 nan 8.240 nan 0.000 0.489 88 T N 0.567 115.148 114.554 0.045 0.000 3.018 88 T HA 0.188 4.537 4.350 -0.000 0.000 0.246 88 T C 1.629 176.380 174.700 0.085 0.000 1.026 88 T CA 0.235 62.374 62.100 0.065 0.000 1.081 88 T CB -0.192 68.706 68.868 0.050 0.000 0.970 88 T HN 0.420 nan 8.240 nan 0.000 0.475 89 E N 1.962 122.196 120.200 0.056 0.000 2.333 89 E HA -0.065 4.284 4.350 -0.000 0.000 0.198 89 E C 0.968 177.679 176.600 0.185 0.000 1.007 89 E CA 0.622 57.047 56.400 0.040 0.000 0.845 89 E CB -0.338 29.328 29.700 -0.055 0.000 0.766 89 E HN 0.304 nan 8.360 nan 0.000 0.507 90 D N 0.027 120.541 120.400 0.189 0.000 2.332 90 D HA -0.010 4.630 4.640 -0.000 0.000 0.244 90 D C -0.463 176.007 176.300 0.284 0.000 1.136 90 D CA 0.449 54.606 54.000 0.261 0.000 0.884 90 D CB -0.095 40.804 40.800 0.166 0.000 0.906 90 D HN -0.047 nan 8.370 nan 0.000 0.520 91 T N 0.809 115.527 114.554 0.273 0.000 2.781 91 T HA 0.683 5.032 4.350 -0.000 0.000 0.305 91 T C -0.025 174.811 174.700 0.226 0.000 1.001 91 T CA -0.433 61.805 62.100 0.230 0.000 0.950 91 T CB 1.276 70.254 68.868 0.184 0.000 0.955 91 T HN 0.088 nan 8.240 nan 0.000 0.471 92 A N 3.064 125.945 122.820 0.101 0.000 2.493 92 A HA 0.803 5.122 4.320 -0.000 0.000 0.300 92 A C -0.388 177.082 177.584 -0.190 0.000 1.152 92 A CA -0.991 50.966 52.037 -0.133 0.000 0.643 92 A CB 0.756 19.398 19.000 -0.596 0.000 1.316 92 A HN 0.513 nan 8.150 nan 0.000 0.469 93 T N 0.755 115.112 114.554 -0.329 0.000 2.882 93 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 93 T C -1.290 173.044 174.700 -0.609 0.000 0.992 93 T CA 0.484 62.377 62.100 -0.344 0.000 1.076 93 T CB 0.232 68.867 68.868 -0.388 0.000 0.961 93 T HN 0.325 nan 8.240 nan 0.000 0.490 94 Y N 1.690 121.764 120.300 -0.377 0.000 2.328 94 Y HA 0.496 5.046 4.550 -0.000 0.000 0.337 94 Y C -0.658 175.164 175.900 -0.129 0.000 0.966 94 Y CA -0.963 57.010 58.100 -0.213 0.000 1.136 94 Y CB 0.930 39.321 38.460 -0.115 0.000 1.170 94 Y HN 0.562 nan 8.280 nan 0.000 0.470 95 Y N 1.713 122.152 120.300 0.231 0.000 2.446 95 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 95 Y C -0.069 175.853 175.900 0.036 0.000 0.984 95 Y CA -1.767 56.425 58.100 0.153 0.000 1.058 95 Y CB 1.371 39.885 38.460 0.091 0.000 1.220 95 Y HN 0.657 nan 8.280 nan 0.000 0.455 96 c N 0.633 119.240 118.600 0.012 0.000 2.435 96 c HA 1.044 5.614 4.570 -0.000 0.000 0.333 96 c C 0.062 174.010 174.090 -0.237 0.000 1.202 96 c CA -0.787 55.318 56.329 -0.373 0.000 1.830 96 c CB 0.372 42.288 42.510 -0.989 0.000 2.326 96 c HN 1.049 nan 8.230 nan 0.000 0.507 97 A N 2.187 124.855 122.820 -0.252 0.000 2.532 97 A HA 0.851 5.171 4.320 -0.000 0.000 0.290 97 A C 0.150 177.615 177.584 -0.197 0.000 1.143 97 A CA -0.818 51.042 52.037 -0.296 0.000 0.728 97 A CB 1.100 19.668 19.000 -0.720 0.000 1.317 97 A HN 0.933 nan 8.150 nan 0.000 0.414 98 R N 0.550 120.898 120.500 -0.253 0.000 2.586 98 R HA 0.226 4.566 4.340 -0.000 0.000 0.306 98 R C 0.654 176.773 176.300 -0.302 0.000 1.079 98 R CA 0.378 56.151 56.100 -0.546 0.000 1.083 98 R CB -0.370 29.531 30.300 -0.666 0.000 1.306 98 R HN 0.980 nan 8.270 nan 0.000 0.567 99 G N 1.562 110.270 108.800 -0.152 0.000 2.118 99 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.268 99 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.268 99 G C -0.367 174.505 174.900 -0.046 0.000 1.006 99 G CA 0.114 45.198 45.100 -0.027 0.000 1.066 99 G HN 0.437 nan 8.290 nan 0.000 0.388 100 Y N 3.485 123.766 120.300 -0.032 0.000 2.944 100 Y HA 0.006 4.556 4.550 -0.000 0.000 0.340 100 Y C 0.800 176.552 175.900 -0.247 0.000 1.275 100 Y CA -0.392 57.588 58.100 -0.201 0.000 1.590 100 Y CB -0.110 38.153 38.460 -0.329 0.000 1.218 100 Y HN 0.603 nan 8.280 nan 0.000 0.576 101 Y N 5.458 125.202 120.300 -0.927 0.000 2.426 101 Y HA 0.349 4.899 4.550 -0.000 0.000 0.344 101 Y C 1.341 176.784 175.900 -0.763 0.000 1.256 101 Y CA 0.995 58.634 58.100 -0.768 0.000 1.451 101 Y CB 0.779 38.907 38.460 -0.553 0.000 1.342 101 Y HN 0.901 nan 8.280 nan 0.000 0.600 102 G N 0.987 108.933 108.800 -1.423 0.000 2.308 102 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 102 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 102 G C 0.597 175.187 174.900 -0.517 0.000 1.032 102 G CA 0.842 45.413 45.100 -0.883 0.000 0.623 102 G HN 1.729 nan 8.290 nan 0.000 0.506 103 S N -3.285 112.169 115.700 -0.410 0.000 6.971 103 S HA 0.539 5.009 4.470 -0.000 0.000 0.065 103 S C 0.088 174.597 174.600 -0.152 0.000 1.372 103 S CA 1.247 59.303 58.200 -0.239 0.000 1.208 103 S CB 0.268 63.385 63.200 -0.138 0.000 1.531 103 S HN 2.216 nan 8.310 nan 0.000 0.542 104 S N -0.596 115.095 115.700 -0.015 0.000 2.751 104 S HA 0.547 5.017 4.470 -0.000 0.000 0.289 104 S C -1.009 173.679 174.600 0.146 0.000 0.965 104 S CA 0.202 58.437 58.200 0.057 0.000 0.855 104 S CB 1.082 64.273 63.200 -0.015 0.000 1.068 104 S HN 0.935 nan 8.310 nan 0.000 0.462 105 H N 1.563 120.648 119.070 0.024 0.000 1.829 105 H HA 0.241 4.797 4.556 -0.000 0.000 0.124 105 H C -0.508 174.784 175.328 -0.061 0.000 1.194 105 H CA 0.912 56.907 56.048 -0.089 0.000 0.992 105 H CB -0.124 29.443 29.762 -0.324 0.000 0.533 105 H HN 0.776 nan 8.280 nan 0.000 0.242 106 S N 2.878 118.741 115.700 0.272 0.000 2.395 106 S HA 0.554 5.023 4.470 -0.000 0.000 0.207 106 S C -3.082 171.643 174.600 0.210 0.000 1.454 106 S CA -1.236 57.101 58.200 0.229 0.000 1.211 106 S CB 2.326 65.693 63.200 0.278 0.000 1.093 106 S HN 0.090 nan 8.310 nan 0.000 0.472 107 P HA 0.544 nan 4.420 nan 0.000 0.276 107 P C -1.020 176.374 177.300 0.156 0.000 1.252 107 P CA -0.697 62.505 63.100 0.170 0.000 0.802 107 P CB 0.849 32.724 31.700 0.292 0.000 1.035 108 V N 0.846 120.857 119.914 0.162 0.000 2.577 108 V HA 0.254 4.374 4.120 -0.000 0.000 0.294 108 V C -1.200 175.043 176.094 0.247 0.000 1.052 108 V CA -0.503 61.894 62.300 0.162 0.000 0.891 108 V CB 1.049 32.877 31.823 0.009 0.000 1.017 108 V HN 0.528 nan 8.190 nan 0.000 0.436 109 W N 2.585 123.861 121.300 -0.041 0.000 2.376 109 W HA 0.721 5.380 4.660 -0.000 0.000 0.322 109 W C 1.051 177.571 176.519 0.000 0.000 1.160 109 W CA -0.078 57.244 57.345 -0.038 0.000 1.218 109 W CB 1.250 30.628 29.460 -0.136 0.000 1.205 109 W HN 0.779 nan 8.180 nan 0.000 0.559 110 G N 0.905 109.832 108.800 0.211 0.000 2.583 110 G HA2 0.359 4.319 3.960 -0.000 0.000 0.275 110 G HA3 0.359 4.319 3.960 -0.000 0.000 0.275 110 G C 0.778 175.841 174.900 0.272 0.000 1.342 110 G CA 0.131 45.359 45.100 0.213 0.000 1.030 110 G HN 0.637 nan 8.290 nan 0.000 0.520 111 A N -1.426 121.553 122.820 0.265 0.000 1.843 111 A HA 0.574 4.894 4.320 -0.000 0.000 0.213 111 A C 1.420 179.301 177.584 0.495 0.000 1.202 111 A CA 1.973 54.172 52.037 0.271 0.000 0.607 111 A CB -0.755 18.355 19.000 0.184 0.000 0.847 111 A HN 2.459 nan 8.150 nan 0.000 0.445 112 G N -3.513 105.542 108.800 0.424 0.000 2.340 112 G HA2 0.469 4.429 3.960 -0.000 0.000 0.527 112 G HA3 0.469 4.429 3.960 -0.000 0.000 0.527 112 G C -0.626 174.332 174.900 0.097 0.000 1.381 112 G CA 0.151 45.413 45.100 0.271 0.000 1.001 112 G HN 1.219 nan 8.290 nan 0.000 0.626 113 T N -0.371 114.175 114.554 -0.013 0.000 3.767 113 T HA 0.667 5.017 4.350 -0.000 0.000 0.360 113 T C 0.240 174.941 174.700 0.001 0.000 1.181 113 T CA 0.834 62.942 62.100 0.014 0.000 1.110 113 T CB 0.677 69.573 68.868 0.046 0.000 1.201 113 T HN 1.976 nan 8.240 nan 0.000 0.474 114 T N 1.328 115.871 114.554 -0.018 0.000 2.882 114 T HA 0.742 5.092 4.350 -0.000 0.000 0.287 114 T C -0.233 174.484 174.700 0.030 0.000 1.014 114 T CA -0.582 61.521 62.100 0.006 0.000 1.049 114 T CB 1.194 70.046 68.868 -0.027 0.000 1.001 114 T HN 0.531 nan 8.240 nan 0.000 0.525 115 V N 2.154 122.123 119.914 0.092 0.000 2.567 115 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 115 V C 0.189 176.335 176.094 0.087 0.000 1.047 115 V CA -0.816 61.510 62.300 0.044 0.000 0.880 115 V CB 1.596 33.385 31.823 -0.057 0.000 1.009 115 V HN 1.292 nan 8.190 nan 0.000 0.429 116 T N 3.387 117.972 114.554 0.050 0.000 2.855 116 T HA 0.774 5.124 4.350 -0.000 0.000 0.281 116 T C -0.778 173.984 174.700 0.103 0.000 1.007 116 T CA -0.507 61.647 62.100 0.091 0.000 1.009 116 T CB 1.696 70.605 68.868 0.069 0.000 0.983 116 T HN 0.368 nan 8.240 nan 0.000 0.455 117 V N 4.711 124.700 119.914 0.124 0.000 2.417 117 V HA 0.804 4.924 4.120 -0.000 0.000 0.291 117 V C 0.176 176.351 176.094 0.135 0.000 1.024 117 V CA -0.405 61.958 62.300 0.105 0.000 0.861 117 V CB 0.870 32.740 31.823 0.078 0.000 0.985 117 V HN 1.292 nan 8.190 nan 0.000 0.436 118 S N 2.665 118.445 115.700 0.134 0.000 2.655 118 S HA 0.426 4.896 4.470 -0.000 0.000 0.266 118 S C 0.205 174.840 174.600 0.059 0.000 1.149 118 S CA -0.024 58.244 58.200 0.114 0.000 0.818 118 S CB 1.558 64.884 63.200 0.210 0.000 1.130 118 S HN 0.447 nan 8.310 nan 0.000 0.476 119 S N 0.363 116.060 115.700 -0.006 0.000 2.497 119 S HA 0.520 4.990 4.470 -0.000 0.000 0.221 119 S C 1.116 175.672 174.600 -0.073 0.000 1.037 119 S CA 0.213 58.395 58.200 -0.031 0.000 0.920 119 S CB -0.499 62.674 63.200 -0.046 0.000 0.800 119 S HN 1.359 nan 8.310 nan 0.000 0.505 120 A N 3.451 126.161 122.820 -0.183 0.000 2.616 120 A HA 0.072 4.392 4.320 -0.000 0.000 0.234 120 A C 0.756 178.243 177.584 -0.162 0.000 1.024 120 A CA 0.367 52.191 52.037 -0.355 0.000 0.758 120 A CB 0.105 18.486 19.000 -1.031 0.000 0.939 120 A HN 0.202 nan 8.150 nan 0.000 0.510 121 K N 1.055 121.388 120.400 -0.112 0.000 2.284 121 K HA 0.220 4.540 4.320 -0.000 0.000 0.243 121 K C 0.060 176.729 176.600 0.115 0.000 1.075 121 K CA 0.239 56.530 56.287 0.006 0.000 0.868 121 K CB 0.014 32.512 32.500 -0.003 0.000 1.157 121 K HN 0.649 nan 8.250 nan 0.000 0.512 122 T N 1.951 116.600 114.554 0.158 0.000 2.947 122 T HA 0.167 4.517 4.350 -0.000 0.000 0.337 122 T C -0.191 174.631 174.700 0.202 0.000 1.139 122 T CA -0.565 61.693 62.100 0.263 0.000 0.992 122 T CB 0.407 69.410 68.868 0.225 0.000 1.043 122 T HN 0.554 nan 8.240 nan 0.000 0.498 123 T N 2.562 117.241 114.554 0.208 0.000 2.867 123 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 123 T C -2.660 172.048 174.700 0.013 0.000 1.000 123 T CA -2.266 59.895 62.100 0.102 0.000 1.042 123 T CB 1.721 70.629 68.868 0.067 0.000 0.973 123 T HN 0.162 nan 8.240 nan 0.000 0.465 124 P HA 0.511 nan 4.420 nan 0.000 0.282 124 P C -2.937 174.295 177.300 -0.114 0.000 1.287 124 P CA -1.849 61.150 63.100 -0.170 0.000 0.792 124 P CB 0.413 32.080 31.700 -0.056 0.000 1.163 125 P HA 0.428 nan 4.420 nan 0.000 0.308 125 P C -2.784 174.459 177.300 -0.094 0.000 1.416 125 P CA -2.485 60.598 63.100 -0.028 0.000 1.059 125 P CB 1.756 33.474 31.700 0.029 0.000 1.289 126 P HA 0.212 nan 4.420 nan 0.000 0.301 126 P C -0.383 176.600 177.300 -0.529 0.000 1.348 126 P CA -0.630 62.290 63.100 -0.300 0.000 0.826 126 P CB 1.545 33.075 31.700 -0.283 0.000 0.945 127 V N 2.873 122.535 119.914 -0.420 0.000 2.539 127 V HA 0.566 4.686 4.120 -0.000 0.000 0.292 127 V C -1.293 174.572 176.094 -0.382 0.000 1.045 127 V CA -0.415 61.675 62.300 -0.350 0.000 0.945 127 V CB 0.613 32.342 31.823 -0.157 0.000 0.993 127 V HN 0.314 nan 8.190 nan 0.000 0.464 128 Y N 4.850 125.179 120.300 0.049 0.000 2.391 128 Y HA 0.701 5.251 4.550 -0.000 0.000 0.341 128 Y C -2.308 173.635 175.900 0.073 0.000 0.965 128 Y CA -2.896 55.237 58.100 0.056 0.000 1.067 128 Y CB 2.136 40.629 38.460 0.054 0.000 1.199 128 Y HN 0.555 nan 8.280 nan 0.000 0.450 129 P HA 0.194 nan 4.420 nan 0.000 0.274 129 P C -0.793 176.615 177.300 0.180 0.000 1.246 129 P CA -0.329 62.891 63.100 0.199 0.000 0.795 129 P CB 1.553 33.364 31.700 0.185 0.000 1.006 130 L N 1.644 122.964 121.223 0.162 0.000 2.556 130 L HA 0.177 4.517 4.340 -0.000 0.000 0.243 130 L C 0.186 177.110 176.870 0.090 0.000 1.331 130 L CA -0.687 54.224 54.840 0.118 0.000 0.927 130 L CB 0.302 42.428 42.059 0.111 0.000 1.219 130 L HN 0.147 nan 8.230 nan 0.000 0.490 131 V N -0.217 119.770 119.914 0.122 0.000 2.881 131 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 131 V C -1.303 174.860 176.094 0.115 0.000 1.070 131 V CA -0.856 61.538 62.300 0.157 0.000 1.074 131 V CB 0.195 32.156 31.823 0.230 0.000 1.012 131 V HN 0.399 nan 8.190 nan 0.000 0.482 132 P HA 0.388 nan 4.420 nan 0.000 0.196 132 P C 0.546 177.903 177.300 0.095 0.000 1.065 132 P CA 1.054 64.213 63.100 0.097 0.000 0.803 132 P CB -0.186 31.580 31.700 0.110 0.000 0.673 133 G N -1.768 107.098 108.800 0.111 0.000 2.327 133 G HA2 0.085 4.045 3.960 -0.000 0.000 0.234 133 G HA3 0.085 4.045 3.960 -0.000 0.000 0.234 133 G C -0.415 174.525 174.900 0.066 0.000 1.884 133 G CA -0.342 44.806 45.100 0.080 0.000 1.132 133 G HN 0.231 nan 8.290 nan 0.000 0.633 134 S N -0.648 115.097 115.700 0.075 0.000 3.866 134 S HA -0.174 4.295 4.470 -0.000 0.000 0.232 134 S C 0.991 175.619 174.600 0.046 0.000 0.711 134 S CA 1.614 59.849 58.200 0.058 0.000 1.361 134 S CB -0.984 62.240 63.200 0.041 0.000 1.635 134 S HN 1.432 nan 8.310 nan 0.000 0.388 135 L N 0.171 121.424 121.223 0.049 0.000 2.816 135 L HA 0.909 5.249 4.340 -0.000 0.000 0.245 135 L C 1.323 178.213 176.870 0.034 0.000 1.687 135 L CA -0.626 54.235 54.840 0.036 0.000 1.762 135 L CB -0.001 42.077 42.059 0.033 0.000 2.007 135 L HN 0.172 nan 8.230 nan 0.000 0.558 136 A N -1.202 121.634 122.820 0.027 0.000 2.251 136 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 136 A C 1.857 179.458 177.584 0.027 0.000 1.187 136 A CA 0.627 52.679 52.037 0.024 0.000 0.823 136 A CB -0.446 18.565 19.000 0.017 0.000 0.846 136 A HN 0.766 nan 8.150 nan 0.000 0.486 137 Q N -0.560 119.260 119.800 0.034 0.000 2.302 137 Q HA -0.031 4.308 4.340 -0.000 0.000 0.202 137 Q C 0.478 176.513 176.000 0.059 0.000 0.936 137 Q CA 1.153 56.978 55.803 0.036 0.000 0.886 137 Q CB 0.132 28.889 28.738 0.031 0.000 0.986 137 Q HN 0.464 nan 8.270 nan 0.000 0.487 138 T N 2.914 117.509 114.554 0.070 0.000 3.722 138 T HA 0.035 4.385 4.350 -0.000 0.000 0.247 138 T C -0.515 174.222 174.700 0.062 0.000 1.004 138 T CA 0.187 62.339 62.100 0.087 0.000 0.947 138 T CB -0.854 68.060 68.868 0.077 0.000 1.114 138 T HN 0.435 nan 8.240 nan 0.000 0.633 139 N N -0.406 118.326 118.700 0.053 0.000 4.460 139 N HA 0.058 4.798 4.740 -0.000 0.000 0.170 139 N C -0.228 175.301 175.510 0.031 0.000 1.275 139 N CA 0.307 53.380 53.050 0.039 0.000 0.913 139 N CB 0.317 38.822 38.487 0.030 0.000 1.679 139 N HN 0.284 nan 8.380 nan 0.000 0.864 140 S N 1.764 117.483 115.700 0.031 0.000 7.388 140 S HA 0.051 4.520 4.470 -0.000 0.000 0.037 140 S C -0.508 174.103 174.600 0.019 0.000 1.526 140 S CA 0.263 58.476 58.200 0.021 0.000 0.959 140 S CB -0.240 62.970 63.200 0.016 0.000 0.855 140 S HN 0.807 nan 8.310 nan 0.000 0.538 141 M N 1.563 121.174 119.600 0.017 0.000 2.429 141 M HA 0.501 4.981 4.480 -0.000 0.000 0.221 141 M C -1.974 174.320 176.300 -0.011 0.000 0.942 141 M CA -0.324 54.979 55.300 0.005 0.000 0.805 141 M CB 1.759 34.355 32.600 -0.007 0.000 2.336 141 M HN 0.775 nan 8.290 nan 0.000 0.447 142 V N 3.838 123.737 119.914 -0.024 0.000 2.644 142 V HA 0.732 4.851 4.120 -0.000 0.000 0.295 142 V C -0.320 175.677 176.094 -0.161 0.000 1.053 142 V CA 0.324 62.579 62.300 -0.075 0.000 0.987 142 V CB 2.051 33.824 31.823 -0.084 0.000 1.006 142 V HN 0.878 nan 8.190 nan 0.000 0.472 143 T N 7.881 122.341 114.554 -0.157 0.000 2.770 143 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 143 T C -0.479 174.081 174.700 -0.233 0.000 0.988 143 T CA -0.135 61.857 62.100 -0.180 0.000 0.957 143 T CB 0.633 69.442 68.868 -0.099 0.000 0.930 143 T HN 0.505 nan 8.240 nan 0.000 0.443 144 L N 2.147 123.174 121.223 -0.327 0.000 2.319 144 L HA 0.917 5.256 4.340 -0.000 0.000 0.267 144 L C 0.767 177.508 176.870 -0.215 0.000 1.011 144 L CA -0.876 53.773 54.840 -0.318 0.000 0.818 144 L CB 2.016 43.766 42.059 -0.515 0.000 1.316 144 L HN 0.747 nan 8.230 nan 0.000 0.432 145 G N -0.847 107.939 108.800 -0.023 0.000 3.086 145 G HA2 0.613 4.573 3.960 -0.000 0.000 0.282 145 G HA3 0.613 4.573 3.960 -0.000 0.000 0.282 145 G C -2.005 173.129 174.900 0.389 0.000 1.343 145 G CA -0.461 44.730 45.100 0.151 0.000 0.895 145 G HN 0.681 nan 8.290 nan 0.000 0.557 146 c N -0.491 118.344 118.600 0.391 0.000 3.094 146 c HA 0.573 5.142 4.570 -0.000 0.000 0.414 146 c C -1.888 172.331 174.090 0.215 0.000 0.993 146 c CA -0.733 55.774 56.329 0.297 0.000 1.217 146 c CB 0.331 42.990 42.510 0.249 0.000 1.603 146 c HN 0.928 nan 8.230 nan 0.000 0.564 147 L N 7.177 128.503 121.223 0.171 0.000 2.325 147 L HA 0.818 5.157 4.340 -0.000 0.000 0.281 147 L C -0.782 176.132 176.870 0.074 0.000 1.004 147 L CA -0.094 54.837 54.840 0.153 0.000 0.823 147 L CB 1.681 43.858 42.059 0.197 0.000 1.236 147 L HN 0.530 nan 8.230 nan 0.000 0.415 148 V N 5.603 125.570 119.914 0.089 0.000 2.350 148 V HA 0.517 4.636 4.120 -0.000 0.000 0.276 148 V C -0.082 176.099 176.094 0.145 0.000 1.028 148 V CA -0.578 61.768 62.300 0.076 0.000 0.860 148 V CB 1.104 33.002 31.823 0.126 0.000 0.990 148 V HN 0.795 nan 8.190 nan 0.000 0.453 149 K N 3.645 124.092 120.400 0.079 0.000 2.565 149 K HA 0.609 4.929 4.320 -0.000 0.000 0.249 149 K C 0.003 176.639 176.600 0.060 0.000 0.958 149 K CA 0.048 56.389 56.287 0.091 0.000 0.806 149 K CB 1.684 34.254 32.500 0.116 0.000 1.194 149 K HN 1.037 nan 8.250 nan 0.000 0.434 150 G N 4.134 112.936 108.800 0.004 0.000 2.851 150 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.272 150 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.272 150 G C -1.269 173.648 174.900 0.030 0.000 1.100 150 G CA 0.332 45.419 45.100 -0.022 0.000 1.197 150 G HN 0.673 nan 8.290 nan 0.000 0.561 151 Y N -1.160 119.181 120.300 0.068 0.000 2.615 151 Y HA 0.886 5.435 4.550 -0.000 0.000 0.341 151 Y C -1.031 175.019 175.900 0.251 0.000 1.089 151 Y CA -3.582 54.510 58.100 -0.012 0.000 1.049 151 Y CB 1.401 39.722 38.460 -0.231 0.000 1.296 151 Y HN 0.629 nan 8.280 nan 0.000 0.470 152 F N 3.814 123.959 119.950 0.325 0.000 2.622 152 F HA 0.727 5.253 4.527 -0.000 0.000 0.318 152 F C -2.985 173.116 175.800 0.500 0.000 1.135 152 F CA -1.673 56.574 58.000 0.411 0.000 1.015 152 F CB 2.647 41.743 39.000 0.160 0.000 1.275 152 F HN 0.482 nan 8.300 nan 0.000 0.457 153 P HA 0.322 nan 4.420 nan 0.000 0.352 153 P C -1.038 176.323 177.300 0.102 0.000 1.201 153 P CA -0.235 62.576 63.100 -0.481 0.000 0.780 153 P CB 1.473 32.468 31.700 -1.174 0.000 1.573 154 E N 0.249 120.405 120.200 -0.074 0.000 2.371 154 E HA 0.271 4.621 4.350 -0.000 0.000 0.257 154 E C -1.654 174.860 176.600 -0.143 0.000 1.134 154 E CA -1.115 55.227 56.400 -0.097 0.000 0.919 154 E CB -0.365 29.196 29.700 -0.232 0.000 1.025 154 E HN 0.402 nan 8.360 nan 0.000 0.438 155 P HA 0.401 nan 4.420 nan 0.000 0.321 155 P C -0.788 176.392 177.300 -0.199 0.000 1.304 155 P CA -0.547 62.467 63.100 -0.143 0.000 0.759 155 P CB 1.043 32.674 31.700 -0.114 0.000 1.385 156 V N -0.849 118.956 119.914 -0.182 0.000 2.752 156 V HA 0.278 4.398 4.120 -0.000 0.000 0.302 156 V C -0.646 175.365 176.094 -0.138 0.000 1.133 156 V CA -0.361 61.801 62.300 -0.230 0.000 0.919 156 V CB 2.083 33.675 31.823 -0.385 0.000 1.026 156 V HN 0.562 nan 8.190 nan 0.000 0.429 157 T N 4.266 118.745 114.554 -0.126 0.000 2.770 157 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 157 T C -0.438 174.198 174.700 -0.108 0.000 0.988 157 T CA -0.444 61.600 62.100 -0.093 0.000 0.957 157 T CB 1.538 70.358 68.868 -0.079 0.000 0.930 157 T HN 0.346 nan 8.240 nan 0.000 0.443 158 V N 3.802 123.657 119.914 -0.097 0.000 2.628 158 V HA 0.850 4.970 4.120 -0.000 0.000 0.306 158 V C 0.320 176.319 176.094 -0.159 0.000 1.045 158 V CA -0.720 61.483 62.300 -0.161 0.000 0.905 158 V CB 2.109 33.849 31.823 -0.138 0.000 0.997 158 V HN 1.127 nan 8.190 nan 0.000 0.436 159 T N -0.242 114.139 114.554 -0.288 0.000 2.841 159 T HA 0.662 5.012 4.350 -0.000 0.000 0.296 159 T C -1.768 172.672 174.700 -0.434 0.000 1.166 159 T CA -0.735 61.254 62.100 -0.185 0.000 1.007 159 T CB 1.754 70.573 68.868 -0.082 0.000 1.253 159 T HN 0.434 nan 8.240 nan 0.000 0.511 160 W N 1.027 122.320 121.300 -0.012 0.000 2.411 160 W HA 0.598 5.258 4.660 -0.000 0.000 0.317 160 W C -0.090 176.429 176.519 0.001 0.000 1.030 160 W CA -0.199 57.142 57.345 -0.007 0.000 1.239 160 W CB 0.676 30.126 29.460 -0.017 0.000 1.304 160 W HN 0.915 nan 8.180 nan 0.000 0.437 161 N N 2.112 120.895 118.700 0.138 0.000 2.708 161 N HA -0.225 4.515 4.740 -0.000 0.000 0.255 161 N C 0.053 175.599 175.510 0.059 0.000 1.046 161 N CA 1.337 54.449 53.050 0.103 0.000 0.715 161 N CB -1.445 37.127 38.487 0.141 0.000 0.895 161 N HN 0.458 nan 8.380 nan 0.000 0.545 162 S N -1.890 113.818 115.700 0.013 0.000 3.491 162 S HA -0.117 4.353 4.470 -0.000 0.000 0.371 162 S C 1.649 176.259 174.600 0.016 0.000 0.980 162 S CA 1.780 59.980 58.200 -0.001 0.000 1.204 162 S CB -1.560 61.642 63.200 0.003 0.000 0.915 162 S HN 1.582 nan 8.310 nan 0.000 0.482 163 G N 0.165 108.984 108.800 0.032 0.000 2.383 163 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.229 163 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.229 163 G C 0.301 175.236 174.900 0.058 0.000 1.089 163 G CA 0.457 45.583 45.100 0.042 0.000 0.640 163 G HN 1.789 nan 8.290 nan 0.000 0.510 164 S N 2.093 117.826 115.700 0.055 0.000 2.887 164 S HA 0.380 4.850 4.470 -0.000 0.000 0.337 164 S C 0.782 175.426 174.600 0.073 0.000 1.209 164 S CA 0.651 58.884 58.200 0.055 0.000 1.186 164 S CB -0.515 62.718 63.200 0.055 0.000 0.925 164 S HN 1.474 nan 8.310 nan 0.000 0.522 165 L N 3.968 125.223 121.223 0.053 0.000 2.626 165 L HA -0.140 4.200 4.340 -0.000 0.000 0.619 165 L C 1.061 177.962 176.870 0.052 0.000 1.001 165 L CA 1.063 55.928 54.840 0.042 0.000 1.326 165 L CB -2.384 39.698 42.059 0.039 0.000 1.890 165 L HN 0.923 nan 8.230 nan 0.000 0.909 166 S N -0.938 114.773 115.700 0.019 0.000 2.549 166 S HA 0.095 4.565 4.470 -0.000 0.000 0.225 166 S C 0.796 175.358 174.600 -0.063 0.000 1.039 166 S CA 0.386 58.590 58.200 0.007 0.000 0.942 166 S CB 0.638 63.849 63.200 0.018 0.000 0.881 166 S HN 0.840 nan 8.310 nan 0.000 0.503 167 S N 1.939 117.604 115.700 -0.060 0.000 2.596 167 S HA 0.445 4.914 4.470 -0.000 0.000 0.298 167 S C 1.066 175.587 174.600 -0.130 0.000 1.255 167 S CA 0.156 58.306 58.200 -0.084 0.000 1.083 167 S CB -0.462 62.705 63.200 -0.056 0.000 0.837 167 S HN 1.768 nan 8.310 nan 0.000 0.499 168 G N 1.005 109.696 108.800 -0.182 0.000 2.401 168 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.283 168 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.283 168 G C -0.362 174.344 174.900 -0.323 0.000 1.117 168 G CA -0.119 44.842 45.100 -0.232 0.000 1.051 168 G HN 1.774 nan 8.290 nan 0.000 0.510 169 V N 0.756 120.413 119.914 -0.427 0.000 2.686 169 V HA 0.803 4.923 4.120 -0.000 0.000 0.306 169 V C -0.778 175.032 176.094 -0.475 0.000 1.065 169 V CA -1.073 60.996 62.300 -0.384 0.000 0.894 169 V CB 1.876 33.562 31.823 -0.229 0.000 1.004 169 V HN 0.524 nan 8.190 nan 0.000 0.424 170 H N 3.042 122.009 119.070 -0.171 0.000 2.860 170 H HA 0.544 5.100 4.556 -0.000 0.000 0.312 170 H C -0.350 174.759 175.328 -0.364 0.000 0.995 170 H CA -0.355 55.503 56.048 -0.316 0.000 1.311 170 H CB 1.683 31.174 29.762 -0.452 0.000 1.478 170 H HN 0.611 nan 8.280 nan 0.000 0.508 171 T N 4.451 118.910 114.554 -0.158 0.000 2.744 171 T HA 0.252 4.602 4.350 -0.000 0.000 0.291 171 T C -0.185 174.429 174.700 -0.144 0.000 0.957 171 T CA -0.521 61.563 62.100 -0.027 0.000 1.002 171 T CB -0.024 68.888 68.868 0.073 0.000 0.919 171 T HN 0.238 nan 8.240 nan 0.000 0.468 172 F N 5.145 125.166 119.950 0.119 0.000 2.396 172 F HA 0.354 4.881 4.527 -0.000 0.000 0.343 172 F C -1.520 174.329 175.800 0.082 0.000 1.104 172 F CA -2.675 55.380 58.000 0.092 0.000 1.161 172 F CB 0.310 39.360 39.000 0.083 0.000 1.146 172 F HN 0.321 nan 8.300 nan 0.000 0.522 173 P HA 0.089 nan 4.420 nan 0.000 0.267 173 P C -0.578 176.813 177.300 0.152 0.000 1.205 173 P CA -0.175 63.013 63.100 0.146 0.000 0.765 173 P CB 0.572 32.340 31.700 0.113 0.000 0.828 174 A N 3.455 126.338 122.820 0.105 0.000 2.507 174 A HA 0.394 4.714 4.320 -0.000 0.000 0.235 174 A C 0.652 178.340 177.584 0.173 0.000 1.070 174 A CA 0.109 52.214 52.037 0.114 0.000 0.768 174 A CB -0.176 18.807 19.000 -0.030 0.000 1.011 174 A HN 0.526 nan 8.150 nan 0.000 0.502 175 V N -0.486 119.578 119.914 0.250 0.000 3.084 175 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 175 V C -0.701 175.539 176.094 0.243 0.000 1.311 175 V CA -0.611 61.835 62.300 0.243 0.000 1.062 175 V CB 1.515 33.418 31.823 0.133 0.000 1.113 175 V HN 1.516 nan 8.190 nan 0.000 0.468 176 L N -1.922 119.356 121.223 0.090 0.000 2.641 176 L HA 0.574 4.914 4.340 -0.000 0.000 0.261 176 L C 0.012 176.858 176.870 -0.041 0.000 0.926 176 L CA -0.499 54.316 54.840 -0.041 0.000 0.917 176 L CB 1.786 43.697 42.059 -0.247 0.000 1.361 176 L HN 0.735 nan 8.230 nan 0.000 0.417 177 Q N 1.311 121.085 119.800 -0.043 0.000 2.250 177 Q HA 0.054 4.394 4.340 -0.000 0.000 0.200 177 Q C 1.119 177.087 176.000 -0.053 0.000 0.941 177 Q CA 1.448 57.231 55.803 -0.034 0.000 0.872 177 Q CB 0.466 29.190 28.738 -0.023 0.000 0.965 177 Q HN 0.965 nan 8.270 nan 0.000 0.480 178 S N -0.294 115.358 115.700 -0.080 0.000 4.359 178 S HA 0.189 4.659 4.470 -0.000 0.000 0.202 178 S C -0.481 174.035 174.600 -0.141 0.000 1.078 178 S CA -0.521 57.623 58.200 -0.094 0.000 1.776 178 S CB 0.058 63.204 63.200 -0.089 0.000 0.891 178 S HN -0.054 nan 8.310 nan 0.000 0.780 179 D N 0.580 120.872 120.400 -0.181 0.000 3.008 179 D HA 0.637 5.276 4.640 -0.000 0.000 0.312 179 D C -1.482 174.640 176.300 -0.297 0.000 1.361 179 D CA -0.008 53.830 54.000 -0.271 0.000 0.858 179 D CB 0.539 41.144 40.800 -0.325 0.000 1.098 179 D HN 0.109 nan 8.370 nan 0.000 0.482 180 L N 0.761 121.847 121.223 -0.229 0.000 2.431 180 L HA 0.429 4.769 4.340 -0.000 0.000 0.266 180 L C -1.417 175.310 176.870 -0.239 0.000 0.978 180 L CA -0.950 53.788 54.840 -0.169 0.000 0.822 180 L CB 1.354 43.346 42.059 -0.111 0.000 1.310 180 L HN -0.024 nan 8.230 nan 0.000 0.409 181 Y N 1.396 121.525 120.300 -0.286 0.000 2.323 181 Y HA 0.668 5.218 4.550 -0.000 0.000 0.331 181 Y C 0.467 176.028 175.900 -0.565 0.000 1.092 181 Y CA -0.393 57.422 58.100 -0.474 0.000 1.150 181 Y CB 1.963 39.978 38.460 -0.742 0.000 1.200 181 Y HN 0.453 nan 8.280 nan 0.000 0.472 182 T N 5.236 119.783 114.554 -0.011 0.000 2.876 182 T HA 0.733 5.082 4.350 -0.000 0.000 0.289 182 T C -1.403 173.394 174.700 0.162 0.000 1.014 182 T CA -0.705 61.435 62.100 0.067 0.000 0.986 182 T CB 1.180 70.086 68.868 0.064 0.000 1.021 182 T HN 0.603 nan 8.240 nan 0.000 0.458 183 L N 1.759 123.112 121.223 0.216 0.000 2.622 183 L HA 0.860 5.200 4.340 -0.000 0.000 0.258 183 L C -1.341 175.655 176.870 0.211 0.000 0.996 183 L CA -0.563 54.412 54.840 0.225 0.000 0.858 183 L CB 2.101 44.321 42.059 0.268 0.000 1.449 183 L HN 0.783 nan 8.230 nan 0.000 0.411 184 S N 1.149 116.996 115.700 0.244 0.000 2.569 184 S HA 0.803 5.273 4.470 -0.000 0.000 0.280 184 S C -1.008 173.848 174.600 0.427 0.000 1.111 184 S CA -0.630 57.729 58.200 0.265 0.000 0.887 184 S CB 1.823 65.115 63.200 0.155 0.000 1.095 184 S HN 0.773 nan 8.310 nan 0.000 0.476 185 S N 0.900 116.855 115.700 0.425 0.000 2.547 185 S HA 0.782 5.252 4.470 -0.000 0.000 0.281 185 S C -0.683 174.219 174.600 0.503 0.000 1.118 185 S CA -0.409 58.100 58.200 0.514 0.000 0.947 185 S CB 1.265 64.806 63.200 0.567 0.000 1.053 185 S HN 1.365 nan 8.310 nan 0.000 0.482 186 S N 2.600 118.490 115.700 0.316 0.000 2.607 186 S HA 0.863 5.333 4.470 -0.000 0.000 0.303 186 S C -0.991 173.383 174.600 -0.376 0.000 1.086 186 S CA -0.736 57.485 58.200 0.036 0.000 0.995 186 S CB 1.662 64.967 63.200 0.176 0.000 1.084 186 S HN 1.055 nan 8.310 nan 0.000 0.507 187 V N 1.892 121.434 119.914 -0.620 0.000 2.610 187 V HA 0.535 4.654 4.120 -0.000 0.000 0.298 187 V C -0.937 174.891 176.094 -0.444 0.000 1.067 187 V CA -0.197 61.654 62.300 -0.747 0.000 0.894 187 V CB 1.947 32.932 31.823 -1.397 0.000 1.015 187 V HN 1.109 nan 8.190 nan 0.000 0.432 188 T N 6.904 121.291 114.554 -0.279 0.000 2.762 188 T HA 0.513 4.863 4.350 -0.000 0.000 0.303 188 T C -0.270 174.323 174.700 -0.178 0.000 0.977 188 T CA -0.161 61.827 62.100 -0.187 0.000 0.961 188 T CB 0.714 69.526 68.868 -0.092 0.000 0.944 188 T HN 0.924 nan 8.240 nan 0.000 0.481 189 V N 2.520 122.320 119.914 -0.190 0.000 2.555 189 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 189 V C -2.853 173.206 176.094 -0.058 0.000 1.038 189 V CA -3.540 58.685 62.300 -0.124 0.000 0.887 189 V CB 1.248 32.992 31.823 -0.132 0.000 0.991 189 V HN 0.395 nan 8.190 nan 0.000 0.434 190 P HA -0.027 nan 4.420 nan 0.000 0.259 190 P C 1.176 178.512 177.300 0.060 0.000 1.155 190 P CA 1.073 64.184 63.100 0.018 0.000 0.759 190 P CB 0.566 32.281 31.700 0.024 0.000 0.753 191 S N 2.373 118.110 115.700 0.062 0.000 2.359 191 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 191 S C 1.753 176.425 174.600 0.119 0.000 1.035 191 S CA 1.655 59.917 58.200 0.105 0.000 1.018 191 S CB -1.510 61.736 63.200 0.075 0.000 0.876 191 S HN 0.541 nan 8.310 nan 0.000 0.448 192 S N 1.647 117.394 115.700 0.078 0.000 2.571 192 S HA -0.057 4.413 4.470 -0.000 0.000 0.245 192 S C 1.482 176.128 174.600 0.076 0.000 0.976 192 S CA 1.129 59.368 58.200 0.065 0.000 0.954 192 S CB -1.055 62.171 63.200 0.044 0.000 0.756 192 S HN 0.879 nan 8.310 nan 0.000 0.535 193 T N -4.754 109.868 114.554 0.114 0.000 2.975 193 T HA 0.170 4.520 4.350 -0.000 0.000 0.261 193 T C 1.103 175.935 174.700 0.220 0.000 0.984 193 T CA -0.420 61.756 62.100 0.127 0.000 0.911 193 T CB -0.662 68.271 68.868 0.108 0.000 1.127 193 T HN 0.566 nan 8.240 nan 0.000 0.514 194 W N 3.044 124.352 121.300 0.013 0.000 1.967 194 W HA -0.163 4.497 4.660 -0.000 0.000 0.305 194 W C -1.559 174.974 176.519 0.024 0.000 1.093 194 W CA 1.257 58.613 57.345 0.018 0.000 1.030 194 W CB -1.238 28.231 29.460 0.015 0.000 1.123 194 W HN 0.133 nan 8.180 nan 0.000 0.491 195 P HA -0.321 nan 4.420 nan 0.000 0.216 195 P C 1.828 178.904 177.300 -0.373 0.000 1.151 195 P CA 3.596 66.235 63.100 -0.768 0.000 0.953 195 P CB -0.536 30.894 31.700 -0.450 0.000 0.789 196 S N -0.538 115.067 115.700 -0.160 0.000 2.377 196 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 196 S C 0.695 175.283 174.600 -0.020 0.000 1.042 196 S CA 1.290 59.447 58.200 -0.071 0.000 1.086 196 S CB -1.128 62.058 63.200 -0.023 0.000 0.995 196 S HN 0.358 nan 8.310 nan 0.000 0.428 197 E N 2.672 122.902 120.200 0.050 0.000 2.223 197 E HA 0.224 4.573 4.350 -0.000 0.000 0.282 197 E C 0.037 176.740 176.600 0.172 0.000 1.046 197 E CA -0.225 56.234 56.400 0.099 0.000 0.857 197 E CB 0.475 30.247 29.700 0.120 0.000 1.055 197 E HN 0.467 nan 8.360 nan 0.000 0.409 198 T N -0.661 113.979 114.554 0.144 0.000 2.898 198 T HA 0.287 4.636 4.350 -0.000 0.000 0.301 198 T C 0.242 175.130 174.700 0.312 0.000 1.049 198 T CA -0.766 61.466 62.100 0.220 0.000 1.095 198 T CB 0.900 69.847 68.868 0.132 0.000 0.976 198 T HN 0.147 nan 8.240 nan 0.000 0.539 199 V N 2.735 122.917 119.914 0.446 0.000 2.540 199 V HA 0.560 4.679 4.120 -0.000 0.000 0.302 199 V C 0.117 176.388 176.094 0.294 0.000 1.035 199 V CA -0.853 61.651 62.300 0.340 0.000 0.873 199 V CB 1.922 33.897 31.823 0.252 0.000 0.992 199 V HN 1.172 nan 8.190 nan 0.000 0.428 200 T N 2.832 117.525 114.554 0.231 0.000 2.824 200 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 200 T C -0.450 174.238 174.700 -0.020 0.000 0.993 200 T CA -0.336 61.836 62.100 0.119 0.000 0.967 200 T CB 1.475 70.382 68.868 0.065 0.000 0.960 200 T HN 0.815 nan 8.240 nan 0.000 0.441 201 c N 4.049 122.544 118.600 -0.175 0.000 2.435 201 c HA 0.520 5.090 4.570 -0.000 0.000 0.375 201 c C -0.035 173.814 174.090 -0.403 0.000 1.281 201 c CA -0.557 55.428 56.329 -0.575 0.000 1.963 201 c CB -1.296 40.943 42.510 -0.451 0.000 2.490 201 c HN 0.952 nan 8.230 nan 0.000 0.557 202 N N 3.637 122.036 118.700 -0.501 0.000 2.399 202 N HA 0.650 5.389 4.740 -0.000 0.000 0.280 202 N C -1.558 173.792 175.510 -0.267 0.000 1.008 202 N CA -0.553 52.321 53.050 -0.294 0.000 0.894 202 N CB 1.910 40.260 38.487 -0.228 0.000 1.273 202 N HN 0.462 nan 8.380 nan 0.000 0.486 203 V N 0.931 120.732 119.914 -0.188 0.000 2.686 203 V HA 0.842 4.962 4.120 -0.000 0.000 0.306 203 V C -0.789 175.235 176.094 -0.116 0.000 1.065 203 V CA -0.815 61.390 62.300 -0.158 0.000 0.894 203 V CB 1.677 33.406 31.823 -0.157 0.000 1.004 203 V HN 0.757 nan 8.190 nan 0.000 0.424 204 A N 2.351 125.106 122.820 -0.107 0.000 2.353 204 A HA 0.655 4.975 4.320 -0.000 0.000 0.299 204 A C -0.830 176.713 177.584 -0.068 0.000 1.089 204 A CA -0.468 51.524 52.037 -0.075 0.000 0.736 204 A CB 0.909 19.866 19.000 -0.072 0.000 1.195 204 A HN 0.973 nan 8.150 nan 0.000 0.447 205 H N 5.022 124.000 119.070 -0.153 0.000 2.680 205 H HA 0.254 4.810 4.556 -0.000 0.000 0.260 205 H C -2.112 173.157 175.328 -0.099 0.000 1.328 205 H CA -1.786 54.160 56.048 -0.170 0.000 1.269 205 H CB 1.032 30.691 29.762 -0.173 0.000 1.446 205 H HN 0.350 nan 8.280 nan 0.000 0.527 206 P HA -0.272 nan 4.420 nan 0.000 0.219 206 P C 1.493 178.683 177.300 -0.182 0.000 1.161 206 P CA 2.548 65.542 63.100 -0.176 0.000 0.909 206 P CB 0.132 31.726 31.700 -0.177 0.000 0.793 207 A N -0.429 122.181 122.820 -0.349 0.000 1.971 207 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 207 A C 2.110 179.683 177.584 -0.018 0.000 1.182 207 A CA 2.793 54.697 52.037 -0.221 0.000 0.649 207 A CB -1.539 17.259 19.000 -0.336 0.000 0.818 207 A HN 0.410 nan 8.150 nan 0.000 0.458 208 S N -2.695 113.073 115.700 0.113 0.000 2.568 208 S HA 0.351 4.821 4.470 -0.000 0.000 0.232 208 S C 0.532 175.186 174.600 0.089 0.000 0.975 208 S CA 0.715 59.021 58.200 0.178 0.000 0.949 208 S CB -0.145 63.235 63.200 0.300 0.000 0.829 208 S HN 0.729 nan 8.310 nan 0.000 0.479 209 S N 1.495 117.215 115.700 0.034 0.000 3.549 209 S HA -0.135 4.335 4.470 -0.000 0.000 0.366 209 S C 0.232 174.844 174.600 0.021 0.000 1.012 209 S CA 0.997 59.202 58.200 0.009 0.000 1.141 209 S CB -2.061 61.142 63.200 0.004 0.000 0.910 209 S HN 0.809 nan 8.310 nan 0.000 0.471 210 T N 2.322 116.902 114.554 0.043 0.000 2.928 210 T HA 0.556 4.906 4.350 -0.000 0.000 0.284 210 T C 0.036 174.734 174.700 -0.003 0.000 1.008 210 T CA -0.500 61.616 62.100 0.027 0.000 1.057 210 T CB 1.111 70.003 68.868 0.040 0.000 1.018 210 T HN 0.019 nan 8.240 nan 0.000 0.493 211 K N 1.957 122.345 120.400 -0.019 0.000 2.553 211 K HA 0.578 4.898 4.320 -0.000 0.000 0.250 211 K C -1.780 174.795 176.600 -0.042 0.000 0.953 211 K CA -0.505 55.760 56.287 -0.036 0.000 0.800 211 K CB 2.356 34.838 32.500 -0.030 0.000 1.243 211 K HN 0.407 nan 8.250 nan 0.000 0.435 212 V N 2.329 122.207 119.914 -0.061 0.000 2.733 212 V HA 0.340 4.459 4.120 -0.000 0.000 0.306 212 V C -1.148 174.898 176.094 -0.080 0.000 1.084 212 V CA -1.002 61.260 62.300 -0.062 0.000 0.905 212 V CB 2.441 34.223 31.823 -0.069 0.000 1.010 212 V HN 0.675 nan 8.190 nan 0.000 0.424 213 D N 2.550 122.913 120.400 -0.061 0.000 2.350 213 D HA 0.696 5.336 4.640 -0.000 0.000 0.245 213 D C -0.657 175.617 176.300 -0.043 0.000 1.036 213 D CA -0.626 53.333 54.000 -0.068 0.000 0.848 213 D CB 2.252 43.026 40.800 -0.044 0.000 1.307 213 D HN 0.502 nan 8.370 nan 0.000 0.469 214 K N 1.588 121.959 120.400 -0.047 0.000 2.640 214 K HA 0.241 4.561 4.320 -0.000 0.000 0.245 214 K C -0.935 175.695 176.600 0.050 0.000 0.962 214 K CA -0.814 55.475 56.287 0.004 0.000 0.896 214 K CB 1.067 33.568 32.500 0.002 0.000 1.147 214 K HN 0.284 nan 8.250 nan 0.000 0.445 215 K N 3.795 124.244 120.400 0.081 0.000 2.230 215 K HA 0.292 4.611 4.320 -0.000 0.000 0.253 215 K C -0.686 176.029 176.600 0.191 0.000 1.008 215 K CA -0.148 56.221 56.287 0.135 0.000 0.910 215 K CB 0.538 33.105 32.500 0.112 0.000 0.994 215 K HN 0.552 nan 8.250 nan 0.000 0.495 216 I N 2.364 123.115 120.570 0.301 0.000 2.582 216 I HA 0.281 4.450 4.170 -0.000 0.000 0.292 216 I C -1.384 175.069 176.117 0.561 0.000 1.066 216 I CA -0.898 60.647 61.300 0.407 0.000 1.053 216 I CB 2.201 40.441 38.000 0.399 0.000 1.241 216 I HN 0.693 nan 8.210 nan 0.000 0.421 217 E N 4.828 125.254 120.200 0.376 0.000 2.372 217 E HA 0.592 4.942 4.350 -0.000 0.000 0.279 217 E C -2.685 174.014 176.600 0.166 0.000 0.946 217 E CA -1.760 54.732 56.400 0.152 0.000 0.769 217 E CB 0.094 29.785 29.700 -0.016 0.000 1.230 217 E HN 0.168 nan 8.360 nan 0.000 0.442 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.147 63.100 0.079 0.000 0.800 218 P CB 0.000 31.677 31.700 -0.039 0.000 0.726