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 3bae_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPGL LKPSQTLSLT cSFSGFSIRT SKVSWIRQPS GKGLEWLAHI DATA SEQUENCE YWDDDKRYNP SLESRLTISK DTSRDMVFMK VDTADTATYY cARRGFYGFD DATA SEQUENCE YWGQGTTLTV SSAKTTAPSV YPLAPXXXXX TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSE SITcNVAHPA DATA SEQUENCE SSTKVDKKIV PR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.976 176.094 -0.197 0.000 1.182 2 V CA 0.000 62.138 62.300 -0.271 0.000 1.235 2 V CB 0.000 31.191 31.823 -1.053 0.000 1.184 3 T N 3.294 117.838 114.554 -0.016 0.000 2.893 3 T HA 0.909 5.245 4.350 -0.024 0.000 0.291 3 T C -1.058 173.654 174.700 0.020 0.000 1.028 3 T CA -0.785 61.326 62.100 0.018 0.000 0.995 3 T CB 2.035 70.916 68.868 0.023 0.000 1.051 3 T HN 0.509 nan 8.240 nan 0.000 0.470 4 L N 2.008 123.216 121.223 -0.025 0.000 2.386 4 L HA 0.704 5.029 4.340 -0.024 0.000 0.271 4 L C -0.360 176.418 176.870 -0.152 0.000 0.993 4 L CA -1.131 53.585 54.840 -0.208 0.000 0.819 4 L CB 2.085 44.013 42.059 -0.219 0.000 1.294 4 L HN 0.553 nan 8.230 nan 0.000 0.414 5 K N 2.757 123.021 120.400 -0.227 0.000 2.545 5 K HA 0.396 4.702 4.320 -0.024 0.000 0.252 5 K C -1.000 175.537 176.600 -0.104 0.000 0.948 5 K CA -0.520 55.702 56.287 -0.109 0.000 0.827 5 K CB 1.926 34.382 32.500 -0.072 0.000 1.128 5 K HN 0.565 nan 8.250 nan 0.000 0.429 6 E N 0.817 121.008 120.200 -0.016 0.000 2.301 6 E HA 0.292 4.628 4.350 -0.024 0.000 0.275 6 E C -0.355 176.296 176.600 0.085 0.000 1.030 6 E CA -0.242 56.211 56.400 0.090 0.000 0.852 6 E CB 1.299 31.113 29.700 0.191 0.000 1.060 6 E HN 0.526 nan 8.360 nan 0.000 0.401 7 S N 0.927 116.692 115.700 0.108 0.000 2.548 7 S HA 0.916 5.372 4.470 -0.024 0.000 0.286 7 S C -0.235 174.393 174.600 0.047 0.000 1.098 7 S CA -0.277 57.962 58.200 0.066 0.000 0.930 7 S CB 1.923 65.154 63.200 0.051 0.000 1.070 7 S HN 0.627 nan 8.310 nan 0.000 0.480 8 G N 1.146 109.953 108.800 0.013 0.000 2.576 8 G HA2 0.606 4.551 3.960 -0.024 0.000 0.290 8 G HA3 0.606 4.551 3.960 -0.024 0.000 0.290 8 G C -2.492 172.394 174.900 -0.024 0.000 1.442 8 G CA -0.870 44.209 45.100 -0.035 0.000 0.792 8 G HN 0.565 nan 8.290 nan 0.000 0.491 9 P HA 0.130 nan 4.420 nan 0.000 0.231 9 P C 1.530 178.831 177.300 0.001 0.000 1.168 9 P CA 1.637 64.725 63.100 -0.019 0.000 0.779 9 P CB 0.506 32.188 31.700 -0.030 0.000 0.844 10 G N 0.497 109.300 108.800 0.005 0.000 3.329 10 G HA2 -0.241 3.704 3.960 -0.024 0.000 0.220 10 G HA3 -0.241 3.704 3.960 -0.024 0.000 0.220 10 G C -0.091 174.844 174.900 0.058 0.000 1.358 10 G CA 0.255 45.372 45.100 0.028 0.000 0.856 10 G HN 0.371 nan 8.290 nan 0.000 0.551 11 L N 0.592 121.857 121.223 0.070 0.000 2.381 11 L HA 0.861 5.187 4.340 -0.024 0.000 0.268 11 L C -0.171 176.751 176.870 0.087 0.000 0.997 11 L CA -0.940 53.979 54.840 0.131 0.000 0.818 11 L CB 2.104 44.287 42.059 0.207 0.000 1.310 11 L HN 0.274 nan 8.230 nan 0.000 0.416 12 L N 1.447 122.719 121.223 0.083 0.000 2.415 12 L HA 0.520 4.846 4.340 -0.024 0.000 0.256 12 L C -0.827 176.053 176.870 0.017 0.000 1.010 12 L CA -0.928 53.931 54.840 0.031 0.000 0.826 12 L CB 2.985 45.040 42.059 -0.008 0.000 1.405 12 L HN 0.513 nan 8.230 nan 0.000 0.410 13 K N 1.408 121.802 120.400 -0.010 0.000 2.098 13 K HA 0.418 4.724 4.320 -0.024 0.000 0.261 13 K C -2.486 174.089 176.600 -0.041 0.000 0.987 13 K CA -1.595 54.668 56.287 -0.040 0.000 0.916 13 K CB 0.597 33.071 32.500 -0.043 0.000 1.039 13 K HN 0.181 nan 8.250 nan 0.000 0.455 14 P HA -0.146 nan 4.420 nan 0.000 0.265 14 P C 0.057 177.333 177.300 -0.040 0.000 1.187 14 P CA 0.759 63.833 63.100 -0.045 0.000 0.766 14 P CB 0.674 32.343 31.700 -0.051 0.000 0.820 15 S N -0.240 115.437 115.700 -0.037 0.000 2.319 15 S HA -0.216 4.240 4.470 -0.024 0.000 0.253 15 S C 0.341 174.917 174.600 -0.040 0.000 1.235 15 S CA 0.521 58.699 58.200 -0.037 0.000 1.388 15 S CB -2.169 61.011 63.200 -0.035 0.000 1.723 15 S HN 0.563 nan 8.310 nan 0.000 0.611 16 Q N 1.581 121.356 119.800 -0.041 0.000 2.443 16 Q HA 0.467 4.792 4.340 -0.024 0.000 0.232 16 Q C -0.203 175.763 176.000 -0.057 0.000 1.026 16 Q CA 0.681 56.457 55.803 -0.045 0.000 0.924 16 Q CB 0.369 29.083 28.738 -0.041 0.000 1.256 16 Q HN 0.471 nan 8.270 nan 0.000 0.519 17 T N 1.853 116.369 114.554 -0.064 0.000 2.767 17 T HA 0.294 4.629 4.350 -0.024 0.000 0.288 17 T C -0.570 174.069 174.700 -0.102 0.000 0.963 17 T CA -0.621 61.430 62.100 -0.081 0.000 1.019 17 T CB 0.464 69.286 68.868 -0.077 0.000 0.923 17 T HN 0.246 nan 8.240 nan 0.000 0.468 18 L N 3.842 124.983 121.223 -0.137 0.000 2.319 18 L HA 0.453 4.779 4.340 -0.024 0.000 0.280 18 L C -0.158 176.591 176.870 -0.202 0.000 1.099 18 L CA 0.380 55.105 54.840 -0.192 0.000 0.828 18 L CB 0.622 42.510 42.059 -0.286 0.000 1.150 18 L HN 0.526 nan 8.230 nan 0.000 0.442 19 S N 6.288 121.882 115.700 -0.177 0.000 2.530 19 S HA 0.652 5.107 4.470 -0.024 0.000 0.322 19 S C -0.483 174.020 174.600 -0.163 0.000 1.085 19 S CA -0.541 57.566 58.200 -0.154 0.000 1.096 19 S CB 0.774 63.916 63.200 -0.096 0.000 0.988 19 S HN 0.532 nan 8.310 nan 0.000 0.466 20 L N 2.432 123.514 121.223 -0.236 0.000 2.334 20 L HA 0.693 5.018 4.340 -0.024 0.000 0.272 20 L C 0.055 176.945 176.870 0.034 0.000 1.020 20 L CA -0.565 54.130 54.840 -0.242 0.000 0.812 20 L CB 2.006 43.624 42.059 -0.735 0.000 1.264 20 L HN 0.455 nan 8.230 nan 0.000 0.439 21 T N 0.274 114.943 114.554 0.190 0.000 2.893 21 T HA 0.323 4.658 4.350 -0.024 0.000 0.293 21 T C -1.308 173.566 174.700 0.289 0.000 1.027 21 T CA -0.387 61.875 62.100 0.270 0.000 0.988 21 T CB 1.810 70.816 68.868 0.230 0.000 1.043 21 T HN 0.640 nan 8.240 nan 0.000 0.461 22 c N 2.986 121.664 118.600 0.130 0.000 2.369 22 c HA 0.787 5.342 4.570 -0.024 0.000 0.322 22 c C -0.107 173.755 174.090 -0.380 0.000 1.258 22 c CA -0.261 55.953 56.329 -0.191 0.000 1.487 22 c CB -0.269 41.952 42.510 -0.483 0.000 2.165 22 c HN 0.874 nan 8.230 nan 0.000 0.483 23 S N 4.564 120.024 115.700 -0.400 0.000 2.472 23 S HA 0.758 5.214 4.470 -0.024 0.000 0.303 23 S C -1.031 173.291 174.600 -0.463 0.000 1.099 23 S CA -0.204 57.814 58.200 -0.303 0.000 1.077 23 S CB 0.767 63.886 63.200 -0.136 0.000 1.031 23 S HN 0.632 nan 8.310 nan 0.000 0.487 24 F N 1.324 121.185 119.950 -0.149 0.000 2.480 24 F HA 0.609 5.122 4.527 -0.023 0.000 0.329 24 F C 0.774 176.448 175.800 -0.211 0.000 1.091 24 F CA -0.437 57.458 58.000 -0.175 0.000 0.972 24 F CB 1.880 40.671 39.000 -0.348 0.000 1.150 24 F HN 0.395 nan 8.300 nan 0.000 0.467 25 S N -0.057 115.671 115.700 0.046 0.000 2.599 25 S HA 0.666 5.121 4.470 -0.024 0.000 0.287 25 S C 0.428 175.073 174.600 0.076 0.000 1.105 25 S CA -0.295 57.905 58.200 -0.000 0.000 0.899 25 S CB 1.697 64.899 63.200 0.003 0.000 1.100 25 S HN 1.138 nan 8.310 nan 0.000 0.482 26 G N 0.457 109.283 108.800 0.043 0.000 2.176 26 G HA2 -0.193 3.753 3.960 -0.024 0.000 0.253 26 G HA3 -0.193 3.753 3.960 -0.024 0.000 0.253 26 G C -0.169 174.849 174.900 0.196 0.000 0.979 26 G CA 0.793 45.951 45.100 0.096 0.000 0.641 26 G HN 1.471 nan 8.290 nan 0.000 0.530 27 F N -1.526 118.383 119.950 -0.069 0.000 2.926 27 F HA 0.785 5.297 4.527 -0.025 0.000 0.321 27 F C -0.728 175.025 175.800 -0.077 0.000 1.168 27 F CA -1.008 56.940 58.000 -0.087 0.000 0.890 27 F CB 0.989 39.909 39.000 -0.133 0.000 1.357 27 F HN 0.566 nan 8.300 nan 0.000 0.468 28 S N 1.249 116.796 115.700 -0.255 0.000 2.478 28 S HA 0.558 5.013 4.470 -0.024 0.000 0.312 28 S C 0.717 175.168 174.600 -0.247 0.000 1.094 28 S CA -0.728 57.286 58.200 -0.311 0.000 1.081 28 S CB 0.583 63.718 63.200 -0.107 0.000 1.007 28 S HN 0.713 nan 8.310 nan 0.000 0.475 29 I N 4.336 124.679 120.570 -0.379 0.000 2.179 29 I HA -0.159 3.997 4.170 -0.024 0.000 0.242 29 I C 2.810 178.911 176.117 -0.027 0.000 1.088 29 I CA 1.061 62.245 61.300 -0.194 0.000 1.357 29 I CB -0.296 37.559 38.000 -0.241 0.000 1.051 29 I HN 0.736 nan 8.210 nan 0.000 0.409 30 R N 0.713 121.195 120.500 -0.030 0.000 2.115 30 R HA -0.217 4.108 4.340 -0.024 0.000 0.239 30 R C 2.280 178.578 176.300 -0.004 0.000 1.133 30 R CA 2.713 58.824 56.100 0.019 0.000 0.935 30 R CB -0.478 29.826 30.300 0.008 0.000 0.853 30 R HN 0.301 nan 8.270 nan 0.000 0.433 31 T N -0.020 114.526 114.554 -0.013 0.000 2.777 31 T HA -0.130 4.205 4.350 -0.024 0.000 0.266 31 T C 1.896 176.592 174.700 -0.007 0.000 1.040 31 T CA 1.584 63.672 62.100 -0.019 0.000 1.141 31 T CB -0.240 68.624 68.868 -0.007 0.000 0.868 31 T HN 0.521 nan 8.240 nan 0.000 0.444 32 S N 1.053 116.783 115.700 0.050 0.000 2.414 32 S HA 0.026 4.481 4.470 -0.024 0.000 0.227 32 S C 1.049 175.727 174.600 0.130 0.000 1.022 32 S CA 0.580 58.827 58.200 0.077 0.000 0.958 32 S CB -0.375 62.895 63.200 0.117 0.000 0.797 32 S HN 0.516 nan 8.310 nan 0.000 0.493 33 K N 0.499 120.948 120.400 0.083 0.000 3.160 33 K HA -0.150 4.155 4.320 -0.024 0.000 0.280 33 K C 0.638 177.415 176.600 0.294 0.000 1.154 33 K CA 0.513 56.852 56.287 0.086 0.000 0.822 33 K CB -2.535 29.761 32.500 -0.339 0.000 1.239 33 K HN 0.622 nan 8.250 nan 0.000 0.489 34 V N -3.100 116.975 119.914 0.269 0.000 4.031 34 V HA 0.446 4.552 4.120 -0.024 0.000 0.263 34 V C 0.735 176.942 176.094 0.189 0.000 0.872 34 V CA 0.101 62.559 62.300 0.264 0.000 0.854 34 V CB 1.075 32.929 31.823 0.052 0.000 1.183 34 V HN 0.159 nan 8.190 nan 0.000 0.390 35 S N -2.392 113.321 115.700 0.021 0.000 2.567 35 S HA 0.519 4.974 4.470 -0.024 0.000 0.270 35 S C -1.912 172.508 174.600 -0.300 0.000 1.152 35 S CA -0.512 57.745 58.200 0.095 0.000 0.835 35 S CB 1.390 64.892 63.200 0.503 0.000 1.115 35 S HN 0.716 nan 8.310 nan 0.000 0.459 36 W N 1.791 123.051 121.300 -0.066 0.000 2.478 36 W HA 0.761 5.407 4.660 -0.024 0.000 0.318 36 W C -0.477 175.979 176.519 -0.104 0.000 1.062 36 W CA -0.359 56.948 57.345 -0.064 0.000 1.210 36 W CB 0.771 30.223 29.460 -0.015 0.000 1.325 36 W HN 0.355 nan 8.180 nan 0.000 0.496 37 I N 3.721 124.423 120.570 0.221 0.000 2.647 37 I HA 0.538 4.694 4.170 -0.024 0.000 0.295 37 I C -0.141 176.138 176.117 0.271 0.000 1.078 37 I CA -1.380 60.049 61.300 0.215 0.000 1.048 37 I CB 2.052 40.160 38.000 0.179 0.000 1.239 37 I HN 0.430 nan 8.210 nan 0.000 0.421 38 R N 3.865 124.443 120.500 0.130 0.000 2.888 38 R HA 0.668 4.994 4.340 -0.024 0.000 0.266 38 R C -1.212 175.091 176.300 0.005 0.000 1.020 38 R CA -0.942 55.096 56.100 -0.103 0.000 0.963 38 R CB 1.892 31.858 30.300 -0.557 0.000 1.197 38 R HN 0.599 nan 8.270 nan 0.000 0.481 39 Q N 1.909 121.668 119.800 -0.068 0.000 2.616 39 Q HA 0.389 4.715 4.340 -0.024 0.000 0.250 39 Q C -2.490 173.484 176.000 -0.045 0.000 0.991 39 Q CA -2.188 53.630 55.803 0.025 0.000 0.707 39 Q CB 1.924 30.751 28.738 0.149 0.000 1.247 39 Q HN 0.447 nan 8.270 nan 0.000 0.491 40 P HA 0.024 nan 4.420 nan 0.000 0.271 40 P C -0.658 176.652 177.300 0.016 0.000 1.233 40 P CA -0.121 62.968 63.100 -0.018 0.000 0.789 40 P CB 0.757 32.459 31.700 0.002 0.000 0.951 41 S N 1.055 116.773 115.700 0.030 0.000 2.596 41 S HA 0.243 4.699 4.470 -0.024 0.000 0.298 41 S C 1.570 176.197 174.600 0.044 0.000 1.255 41 S CA 1.183 59.412 58.200 0.047 0.000 1.083 41 S CB -1.181 62.054 63.200 0.058 0.000 0.837 41 S HN 0.917 nan 8.310 nan 0.000 0.499 42 G N 2.671 111.500 108.800 0.048 0.000 2.175 42 G HA2 -0.246 3.700 3.960 -0.024 0.000 0.265 42 G HA3 -0.246 3.700 3.960 -0.024 0.000 0.265 42 G C 0.107 175.031 174.900 0.040 0.000 0.979 42 G CA 0.419 45.546 45.100 0.045 0.000 0.663 42 G HN 0.530 nan 8.290 nan 0.000 0.533 43 K N -0.137 120.287 120.400 0.040 0.000 2.303 43 K HA 0.726 5.031 4.320 -0.024 0.000 0.233 43 K C 1.105 177.734 176.600 0.047 0.000 1.046 43 K CA -0.084 56.228 56.287 0.041 0.000 0.895 43 K CB 0.731 33.254 32.500 0.039 0.000 1.220 43 K HN 0.263 nan 8.250 nan 0.000 0.470 44 G N 0.047 108.877 108.800 0.050 0.000 2.494 44 G HA2 0.429 4.375 3.960 -0.024 0.000 0.270 44 G HA3 0.429 4.375 3.960 -0.024 0.000 0.270 44 G C -0.316 174.632 174.900 0.080 0.000 1.423 44 G CA -0.681 44.453 45.100 0.057 0.000 1.055 44 G HN 0.292 nan 8.290 nan 0.000 0.536 45 L N -0.270 121.012 121.223 0.098 0.000 2.375 45 L HA 0.494 4.819 4.340 -0.024 0.000 0.271 45 L C 0.160 177.129 176.870 0.165 0.000 1.107 45 L CA -0.243 54.686 54.840 0.149 0.000 0.806 45 L CB 1.381 43.544 42.059 0.173 0.000 1.146 45 L HN 0.562 nan 8.230 nan 0.000 0.447 46 E N 1.650 121.962 120.200 0.186 0.000 2.260 46 E HA 0.166 4.501 4.350 -0.024 0.000 0.266 46 E C -1.705 175.053 176.600 0.264 0.000 0.887 46 E CA -0.757 55.764 56.400 0.201 0.000 0.777 46 E CB 1.401 31.178 29.700 0.127 0.000 1.205 46 E HN 0.482 nan 8.360 nan 0.000 0.414 47 W N 6.673 128.055 121.300 0.136 0.000 2.272 47 W HA 0.273 4.919 4.660 -0.023 0.000 0.318 47 W C -0.504 176.115 176.519 0.166 0.000 1.255 47 W CA -0.198 57.235 57.345 0.147 0.000 1.200 47 W CB 0.641 30.195 29.460 0.157 0.000 1.170 47 W HN 0.668 nan 8.180 nan 0.000 0.549 48 L N 4.501 125.382 121.223 -0.571 0.000 2.347 48 L HA 0.534 4.860 4.340 -0.024 0.000 0.196 48 L C 0.844 177.098 176.870 -1.026 0.000 1.072 48 L CA 0.295 54.807 54.840 -0.546 0.000 0.817 48 L CB -0.635 41.342 42.059 -0.136 0.000 1.029 48 L HN 0.522 nan 8.230 nan 0.000 0.478 49 A N -1.392 120.718 122.820 -1.182 0.000 2.605 49 A HA 0.639 4.945 4.320 -0.024 0.000 0.294 49 A C -1.934 175.579 177.584 -0.118 0.000 1.062 49 A CA -0.336 51.310 52.037 -0.651 0.000 0.682 49 A CB 1.133 20.017 19.000 -0.193 0.000 1.278 49 A HN 0.258 nan 8.150 nan 0.000 0.410 50 H N -0.137 118.919 119.070 -0.024 0.000 2.894 50 H HA 0.778 5.319 4.556 -0.024 0.000 0.367 50 H C -1.709 173.557 175.328 -0.104 0.000 1.144 50 H CA -0.396 55.707 56.048 0.091 0.000 1.180 50 H CB 1.430 31.347 29.762 0.258 0.000 1.758 50 H HN 0.815 nan 8.280 nan 0.000 0.541 51 I N 5.222 125.469 120.570 -0.537 0.000 2.533 51 I HA 0.331 4.486 4.170 -0.024 0.000 0.290 51 I C -1.277 174.558 176.117 -0.469 0.000 1.056 51 I CA -0.630 60.477 61.300 -0.323 0.000 1.057 51 I CB 0.861 38.806 38.000 -0.092 0.000 1.240 51 I HN 0.625 nan 8.210 nan 0.000 0.423 52 Y N 5.714 125.968 120.300 -0.077 0.000 2.408 52 Y HA 0.156 4.692 4.550 -0.023 0.000 0.324 52 Y C 1.145 177.032 175.900 -0.021 0.000 1.302 52 Y CA -0.173 57.929 58.100 0.003 0.000 1.384 52 Y CB 0.506 38.974 38.460 0.013 0.000 1.367 52 Y HN 0.633 nan 8.280 nan 0.000 0.525 53 W N 0.676 122.095 121.300 0.197 0.000 2.374 53 W HA -0.127 4.518 4.660 -0.024 0.000 0.288 53 W C 0.191 176.764 176.519 0.091 0.000 1.218 53 W CA 1.431 58.838 57.345 0.103 0.000 1.245 53 W CB -0.549 28.971 29.460 0.100 0.000 1.126 53 W HN 0.667 nan 8.180 nan 0.000 0.545 54 D N -0.301 119.514 120.400 -0.977 0.000 2.336 54 D HA -0.021 4.605 4.640 -0.024 0.000 0.228 54 D C 0.148 176.237 176.300 -0.352 0.000 1.120 54 D CA 0.406 53.851 54.000 -0.924 0.000 0.839 54 D CB -0.804 39.181 40.800 -1.359 0.000 0.932 54 D HN -0.053 nan 8.370 nan 0.000 0.509 55 D N -0.520 119.789 120.400 -0.151 0.000 3.028 55 D HA -0.184 4.442 4.640 -0.024 0.000 0.207 55 D C -0.395 175.913 176.300 0.013 0.000 1.100 55 D CA 1.016 54.999 54.000 -0.027 0.000 0.995 55 D CB -1.389 39.403 40.800 -0.014 0.000 1.108 55 D HN 0.451 nan 8.370 nan 0.000 0.421 56 D N 0.781 121.187 120.400 0.010 0.000 2.423 56 D HA 0.272 4.897 4.640 -0.024 0.000 0.238 56 D C 0.086 176.541 176.300 0.259 0.000 1.142 56 D CA 0.712 54.773 54.000 0.101 0.000 0.884 56 D CB 0.558 41.364 40.800 0.011 0.000 1.199 56 D HN 0.089 nan 8.370 nan 0.000 0.438 57 K N 2.315 122.843 120.400 0.214 0.000 2.469 57 K HA 0.578 4.883 4.320 -0.024 0.000 0.254 57 K C -0.591 176.076 176.600 0.113 0.000 0.939 57 K CA -1.013 55.331 56.287 0.095 0.000 0.812 57 K CB 2.118 34.596 32.500 -0.036 0.000 1.301 57 K HN 0.231 nan 8.250 nan 0.000 0.433 58 R N 1.562 122.081 120.500 0.032 0.000 2.725 58 R HA 0.468 4.793 4.340 -0.024 0.000 0.277 58 R C -1.312 174.971 176.300 -0.027 0.000 0.987 58 R CA -0.818 55.387 56.100 0.176 0.000 0.901 58 R CB 1.315 31.866 30.300 0.418 0.000 1.207 58 R HN 0.588 nan 8.270 nan 0.000 0.463 59 Y N -0.334 120.154 120.300 0.313 0.000 2.570 59 Y HA 0.323 4.858 4.550 -0.024 0.000 0.345 59 Y C 0.531 176.546 175.900 0.192 0.000 1.014 59 Y CA -0.894 57.243 58.100 0.062 0.000 1.063 59 Y CB 1.703 40.181 38.460 0.030 0.000 1.272 59 Y HN 0.527 nan 8.280 nan 0.000 0.477 60 N N 2.952 121.720 118.700 0.113 0.000 2.416 60 N HA 0.112 4.837 4.740 -0.024 0.000 0.265 60 N C -1.985 173.654 175.510 0.213 0.000 1.195 60 N CA -1.324 51.904 53.050 0.296 0.000 0.943 60 N CB 0.871 39.458 38.487 0.166 0.000 1.115 60 N HN 0.299 nan 8.380 nan 0.000 0.481 61 P HA -0.218 nan 4.420 nan 0.000 0.218 61 P C 1.113 178.469 177.300 0.093 0.000 1.146 61 P CA 1.081 64.265 63.100 0.140 0.000 0.820 61 P CB 0.123 31.904 31.700 0.134 0.000 0.778 62 S N -1.575 114.188 115.700 0.104 0.000 2.423 62 S HA -0.072 4.384 4.470 -0.024 0.000 0.231 62 S C 1.501 176.131 174.600 0.050 0.000 1.014 62 S CA 1.075 59.320 58.200 0.075 0.000 0.965 62 S CB -1.033 62.220 63.200 0.088 0.000 0.785 62 S HN 0.148 nan 8.310 nan 0.000 0.495 63 L N 0.135 121.386 121.223 0.046 0.000 3.086 63 L HA 0.397 4.722 4.340 -0.024 0.000 0.274 63 L C 2.147 178.999 176.870 -0.029 0.000 1.184 63 L CA 0.178 55.026 54.840 0.014 0.000 1.002 63 L CB -0.004 42.069 42.059 0.023 0.000 1.383 63 L HN 0.263 nan 8.230 nan 0.000 0.582 64 E N 1.345 121.528 120.200 -0.028 0.000 2.130 64 E HA -0.274 4.062 4.350 -0.024 0.000 0.196 64 E C 2.124 178.576 176.600 -0.246 0.000 0.998 64 E CA 1.892 58.208 56.400 -0.141 0.000 0.806 64 E CB 0.152 29.823 29.700 -0.047 0.000 0.738 64 E HN 0.489 nan 8.360 nan 0.000 0.459 65 S N 0.014 115.632 115.700 -0.135 0.000 2.442 65 S HA -0.137 4.318 4.470 -0.024 0.000 0.236 65 S C 1.738 176.259 174.600 -0.132 0.000 1.007 65 S CA 0.973 59.097 58.200 -0.127 0.000 0.965 65 S CB -0.249 62.910 63.200 -0.069 0.000 0.773 65 S HN 0.300 nan 8.310 nan 0.000 0.504 66 R N 0.084 120.512 120.500 -0.120 0.000 2.312 66 R HA 0.430 4.756 4.340 -0.024 0.000 0.205 66 R C -0.148 176.080 176.300 -0.120 0.000 0.904 66 R CA -0.011 56.029 56.100 -0.099 0.000 1.052 66 R CB 0.033 30.295 30.300 -0.063 0.000 1.014 66 R HN 0.366 nan 8.270 nan 0.000 0.503 67 L N 0.842 121.958 121.223 -0.178 0.000 2.322 67 L HA 0.424 4.749 4.340 -0.024 0.000 0.279 67 L C -0.358 176.408 176.870 -0.173 0.000 1.036 67 L CA -0.441 54.316 54.840 -0.139 0.000 0.807 67 L CB 2.086 44.117 42.059 -0.047 0.000 1.226 67 L HN -0.114 nan 8.230 nan 0.000 0.433 68 T N 3.520 118.084 114.554 0.017 0.000 3.050 68 T HA 0.444 4.780 4.350 -0.024 0.000 0.310 68 T C -0.573 174.246 174.700 0.198 0.000 0.978 68 T CA -0.271 61.905 62.100 0.126 0.000 1.013 68 T CB 1.521 70.407 68.868 0.030 0.000 1.000 68 T HN 0.366 nan 8.240 nan 0.000 0.447 69 I N 3.448 124.214 120.570 0.326 0.000 2.498 69 I HA 0.737 4.893 4.170 -0.024 0.000 0.301 69 I C -0.047 176.203 176.117 0.221 0.000 0.984 69 I CA -0.002 61.438 61.300 0.233 0.000 1.204 69 I CB 1.038 39.137 38.000 0.164 0.000 1.362 69 I HN 0.825 nan 8.210 nan 0.000 0.471 70 S N 6.007 121.871 115.700 0.273 0.000 2.656 70 S HA 0.683 5.139 4.470 -0.024 0.000 0.273 70 S C -1.302 173.518 174.600 0.367 0.000 1.168 70 S CA -0.964 57.406 58.200 0.284 0.000 0.817 70 S CB 2.078 65.433 63.200 0.259 0.000 1.146 70 S HN 0.748 nan 8.310 nan 0.000 0.475 71 K N -0.315 120.283 120.400 0.329 0.000 2.536 71 K HA 0.670 4.976 4.320 -0.024 0.000 0.269 71 K C -2.343 174.438 176.600 0.302 0.000 0.965 71 K CA -0.695 55.738 56.287 0.244 0.000 0.860 71 K CB 2.067 34.631 32.500 0.108 0.000 1.423 71 K HN 0.508 nan 8.250 nan 0.000 0.438 72 D N 1.593 122.144 120.400 0.251 0.000 2.389 72 D HA 0.148 4.774 4.640 -0.024 0.000 0.256 72 D C 0.094 176.462 176.300 0.112 0.000 1.239 72 D CA -0.317 53.825 54.000 0.238 0.000 0.925 72 D CB 2.107 43.136 40.800 0.382 0.000 1.145 72 D HN 0.644 nan 8.370 nan 0.000 0.542 73 T N 1.107 115.713 114.554 0.087 0.000 2.867 73 T HA -0.147 4.188 4.350 -0.024 0.000 0.268 73 T C 1.886 176.604 174.700 0.031 0.000 1.057 73 T CA 2.198 64.325 62.100 0.046 0.000 1.136 73 T CB 0.136 69.045 68.868 0.068 0.000 0.874 73 T HN 0.463 nan 8.240 nan 0.000 0.466 74 S N 0.896 116.627 115.700 0.052 0.000 2.399 74 S HA -0.034 4.421 4.470 -0.024 0.000 0.231 74 S C 1.945 176.566 174.600 0.034 0.000 1.022 74 S CA 0.517 58.741 58.200 0.039 0.000 0.983 74 S CB -0.257 62.972 63.200 0.048 0.000 0.803 74 S HN 0.405 nan 8.310 nan 0.000 0.480 75 R N 0.665 121.199 120.500 0.056 0.000 2.312 75 R HA 0.207 4.532 4.340 -0.024 0.000 0.205 75 R C -0.197 176.116 176.300 0.021 0.000 0.904 75 R CA 0.567 56.701 56.100 0.056 0.000 1.052 75 R CB -0.887 29.486 30.300 0.121 0.000 1.014 75 R HN 0.369 nan 8.270 nan 0.000 0.503 76 D N 0.645 121.042 120.400 -0.005 0.000 2.699 76 D HA -0.154 4.472 4.640 -0.024 0.000 0.239 76 D C -0.831 175.502 176.300 0.054 0.000 1.136 76 D CA 0.950 54.928 54.000 -0.037 0.000 0.668 76 D CB -0.698 40.050 40.800 -0.087 0.000 1.060 76 D HN 0.192 nan 8.370 nan 0.000 0.429 77 M N -0.807 118.785 119.600 -0.013 0.000 2.550 77 M HA 0.588 5.053 4.480 -0.024 0.000 0.292 77 M C -0.509 175.577 176.300 -0.357 0.000 1.221 77 M CA -1.076 54.120 55.300 -0.174 0.000 0.873 77 M CB 2.776 35.157 32.600 -0.365 0.000 1.727 77 M HN -0.230 nan 8.290 nan 0.000 0.459 78 V N 1.735 121.426 119.914 -0.371 0.000 2.735 78 V HA 0.656 4.761 4.120 -0.024 0.000 0.310 78 V C -1.266 174.651 176.094 -0.294 0.000 1.061 78 V CA -0.548 61.609 62.300 -0.237 0.000 0.913 78 V CB 2.248 34.132 31.823 0.102 0.000 1.005 78 V HN 0.661 nan 8.190 nan 0.000 0.428 79 F N 3.362 123.525 119.950 0.354 0.000 2.593 79 F HA 0.847 5.359 4.527 -0.025 0.000 0.320 79 F C -0.123 175.752 175.800 0.125 0.000 1.060 79 F CA -0.894 57.252 58.000 0.242 0.000 0.940 79 F CB 2.066 41.123 39.000 0.096 0.000 1.268 79 F HN 0.392 nan 8.300 nan 0.000 0.475 80 M N 2.593 122.147 119.600 -0.078 0.000 2.326 80 M HA 0.454 4.920 4.480 -0.024 0.000 0.292 80 M C -1.625 174.510 176.300 -0.275 0.000 1.081 80 M CA -0.583 54.492 55.300 -0.375 0.000 0.919 80 M CB 1.735 33.645 32.600 -1.148 0.000 1.634 80 M HN 0.377 nan 8.290 nan 0.000 0.451 81 K N 3.327 123.629 120.400 -0.163 0.000 2.208 81 K HA 0.943 5.248 4.320 -0.024 0.000 0.247 81 K C -1.265 175.245 176.600 -0.151 0.000 0.953 81 K CA -0.797 55.400 56.287 -0.151 0.000 0.837 81 K CB 2.206 34.650 32.500 -0.094 0.000 1.131 81 K HN 0.795 nan 8.250 nan 0.000 0.431 82 V N -1.961 117.929 119.914 -0.040 0.000 3.106 82 V HA 0.497 4.603 4.120 -0.024 0.000 0.280 82 V C -1.530 174.551 176.094 -0.022 0.000 1.525 82 V CA -0.953 61.329 62.300 -0.030 0.000 0.999 82 V CB 2.184 33.984 31.823 -0.038 0.000 1.186 82 V HN 0.783 nan 8.190 nan 0.000 0.448 83 D N 1.186 121.580 120.400 -0.010 0.000 2.732 83 D HA 0.547 5.173 4.640 -0.024 0.000 0.292 83 D C 1.109 177.407 176.300 -0.003 0.000 1.135 83 D CA 0.382 54.374 54.000 -0.014 0.000 1.071 83 D CB 2.475 43.266 40.800 -0.015 0.000 1.457 83 D HN 0.682 nan 8.370 nan 0.000 0.547 84 T N 0.245 114.790 114.554 -0.015 0.000 2.685 84 T HA -0.163 4.172 4.350 -0.024 0.000 0.268 84 T C 1.568 176.275 174.700 0.012 0.000 1.034 84 T CA 2.088 64.180 62.100 -0.013 0.000 1.149 84 T CB -0.312 68.537 68.868 -0.033 0.000 0.860 84 T HN 0.480 nan 8.240 nan 0.000 0.449 85 A N 1.428 124.257 122.820 0.015 0.000 2.172 85 A HA -0.063 4.242 4.320 -0.024 0.000 0.216 85 A C 1.783 179.399 177.584 0.053 0.000 1.154 85 A CA 1.027 53.081 52.037 0.028 0.000 0.701 85 A CB -0.283 18.731 19.000 0.022 0.000 0.789 85 A HN 0.378 nan 8.150 nan 0.000 0.465 86 D N 0.037 120.481 120.400 0.072 0.000 2.363 86 D HA -0.008 4.617 4.640 -0.024 0.000 0.226 86 D C 0.014 176.432 176.300 0.196 0.000 1.020 86 D CA 0.533 54.620 54.000 0.145 0.000 0.892 86 D CB -0.232 40.642 40.800 0.123 0.000 0.900 86 D HN 0.202 nan 8.370 nan 0.000 0.531 87 T N 1.654 116.281 114.554 0.123 0.000 2.765 87 T HA 0.397 4.733 4.350 -0.024 0.000 0.284 87 T C 0.227 174.989 174.700 0.103 0.000 0.946 87 T CA 0.034 62.212 62.100 0.130 0.000 1.185 87 T CB 0.538 69.462 68.868 0.095 0.000 0.887 87 T HN 0.138 nan 8.240 nan 0.000 0.532 88 A N 3.424 126.319 122.820 0.126 0.000 2.544 88 A HA 0.651 4.957 4.320 -0.024 0.000 0.291 88 A C -0.282 177.278 177.584 -0.039 0.000 1.055 88 A CA -1.040 50.974 52.037 -0.038 0.000 0.651 88 A CB 0.901 19.730 19.000 -0.285 0.000 1.296 88 A HN 0.508 nan 8.150 nan 0.000 0.431 89 T N 1.292 115.744 114.554 -0.170 0.000 2.806 89 T HA 0.549 4.885 4.350 -0.024 0.000 0.290 89 T C -1.188 173.240 174.700 -0.453 0.000 0.966 89 T CA 0.625 62.584 62.100 -0.234 0.000 1.060 89 T CB -0.022 68.658 68.868 -0.314 0.000 0.927 89 T HN 0.329 nan 8.240 nan 0.000 0.485 90 Y N 2.138 122.324 120.300 -0.189 0.000 2.334 90 Y HA 0.433 4.967 4.550 -0.027 0.000 0.336 90 Y C -0.459 175.441 175.900 -0.001 0.000 0.960 90 Y CA -0.954 57.145 58.100 -0.002 0.000 1.164 90 Y CB 0.827 39.325 38.460 0.064 0.000 1.155 90 Y HN 0.575 nan 8.280 nan 0.000 0.478 91 Y N 1.798 122.313 120.300 0.360 0.000 2.360 91 Y HA 0.392 4.928 4.550 -0.023 0.000 0.337 91 Y C 0.123 176.018 175.900 -0.010 0.000 1.039 91 Y CA -1.153 57.082 58.100 0.226 0.000 1.109 91 Y CB 1.265 39.893 38.460 0.281 0.000 1.201 91 Y HN 0.585 nan 8.280 nan 0.000 0.458 92 c N 3.736 122.242 118.600 -0.156 0.000 2.435 92 c HA 0.879 5.435 4.570 -0.024 0.000 0.375 92 c C -0.008 173.810 174.090 -0.453 0.000 1.281 92 c CA -0.349 55.559 56.329 -0.702 0.000 1.963 92 c CB -1.549 40.495 42.510 -0.776 0.000 2.490 92 c HN 0.852 nan 8.230 nan 0.000 0.557 93 A N 6.532 128.986 122.820 -0.611 0.000 2.381 93 A HA 0.679 4.985 4.320 -0.024 0.000 0.299 93 A C -0.512 176.933 177.584 -0.232 0.000 1.049 93 A CA -0.579 51.007 52.037 -0.752 0.000 0.715 93 A CB 0.741 18.632 19.000 -1.848 0.000 1.222 93 A HN 0.950 nan 8.150 nan 0.000 0.428 94 R N 1.258 121.778 120.500 0.033 0.000 2.340 94 R HA 0.373 4.699 4.340 -0.024 0.000 0.300 94 R C -0.188 176.283 176.300 0.286 0.000 1.069 94 R CA -0.507 55.711 56.100 0.197 0.000 0.984 94 R CB 0.562 30.987 30.300 0.208 0.000 1.003 94 R HN 0.642 nan 8.270 nan 0.000 0.459 95 R N 2.994 123.644 120.500 0.250 0.000 3.570 95 R HA 0.223 4.548 4.340 -0.024 0.000 0.233 95 R C -0.198 176.173 176.300 0.118 0.000 1.492 95 R CA 0.032 56.205 56.100 0.120 0.000 1.504 95 R CB 0.303 30.675 30.300 0.120 0.000 1.314 95 R HN 0.793 nan 8.270 nan 0.000 0.687 96 G N 1.096 109.931 108.800 0.058 0.000 2.651 96 G HA2 0.379 4.325 3.960 -0.024 0.000 0.260 96 G HA3 0.379 4.325 3.960 -0.024 0.000 0.260 96 G C -0.639 174.290 174.900 0.047 0.000 1.216 96 G CA -0.406 44.650 45.100 -0.075 0.000 0.913 96 G HN 0.457 nan 8.290 nan 0.000 0.535 97 F N -3.508 116.444 119.950 0.003 0.000 2.686 97 F HA 0.509 5.022 4.527 -0.024 0.000 0.311 97 F C -1.118 174.718 175.800 0.060 0.000 1.128 97 F CA -2.062 55.962 58.000 0.041 0.000 0.946 97 F CB 1.338 40.358 39.000 0.033 0.000 1.336 97 F HN 0.455 nan 8.300 nan 0.000 0.457 98 Y N 2.318 122.737 120.300 0.198 0.000 2.637 98 Y HA 0.410 4.946 4.550 -0.024 0.000 0.350 98 Y C 1.270 177.288 175.900 0.196 0.000 1.069 98 Y CA 1.252 59.420 58.100 0.113 0.000 1.397 98 Y CB 0.539 39.047 38.460 0.081 0.000 1.163 98 Y HN 1.092 nan 8.280 nan 0.000 0.527 99 G N 4.400 113.166 108.800 -0.056 0.000 2.196 99 G HA2 -0.355 3.591 3.960 -0.024 0.000 0.268 99 G HA3 -0.355 3.591 3.960 -0.024 0.000 0.268 99 G C -0.015 175.009 174.900 0.206 0.000 0.975 99 G CA 0.013 45.112 45.100 -0.001 0.000 0.648 99 G HN 0.523 nan 8.290 nan 0.000 0.538 100 F N 2.494 122.474 119.950 0.050 0.000 2.552 100 F HA 0.272 4.785 4.527 -0.023 0.000 0.342 100 F C 1.629 177.491 175.800 0.104 0.000 1.257 100 F CA -0.531 57.468 58.000 -0.000 0.000 1.058 100 F CB 0.410 39.348 39.000 -0.103 0.000 1.288 100 F HN 0.271 nan 8.300 nan 0.000 0.627 101 D N 0.877 121.391 120.400 0.189 0.000 2.271 101 D HA -0.080 4.546 4.640 -0.024 0.000 0.206 101 D C -0.173 176.020 176.300 -0.179 0.000 0.967 101 D CA 0.670 54.670 54.000 0.000 0.000 0.867 101 D CB -0.206 40.544 40.800 -0.083 0.000 0.960 101 D HN 0.329 nan 8.370 nan 0.000 0.509 102 Y N -1.273 119.122 120.300 0.158 0.000 2.442 102 Y HA 0.458 4.993 4.550 -0.025 0.000 0.344 102 Y C -0.989 174.989 175.900 0.131 0.000 0.976 102 Y CA -1.244 56.967 58.100 0.185 0.000 1.040 102 Y CB 1.586 40.104 38.460 0.096 0.000 1.228 102 Y HN -0.241 nan 8.280 nan 0.000 0.451 103 W N 1.049 122.430 121.300 0.136 0.000 2.819 103 W HA 0.699 5.344 4.660 -0.025 0.000 0.337 103 W C 0.328 176.892 176.519 0.075 0.000 1.077 103 W CA -1.231 56.135 57.345 0.035 0.000 1.226 103 W CB 1.551 30.947 29.460 -0.106 0.000 1.419 103 W HN 0.694 nan 8.180 nan 0.000 0.502 104 G N 0.384 109.353 108.800 0.281 0.000 2.621 104 G HA2 0.112 4.057 3.960 -0.024 0.000 0.271 104 G HA3 0.112 4.057 3.960 -0.024 0.000 0.271 104 G C 0.475 175.577 174.900 0.336 0.000 1.236 104 G CA -0.381 44.848 45.100 0.216 0.000 0.958 104 G HN 0.627 nan 8.290 nan 0.000 0.512 105 Q N -0.725 119.214 119.800 0.231 0.000 2.297 105 Q HA 0.243 4.569 4.340 -0.024 0.000 0.204 105 Q C 1.127 177.275 176.000 0.247 0.000 0.962 105 Q CA 1.011 56.953 55.803 0.232 0.000 0.879 105 Q CB -0.299 28.515 28.738 0.127 0.000 0.947 105 Q HN 1.297 nan 8.270 nan 0.000 0.462 106 G N -0.365 108.539 108.800 0.174 0.000 2.707 106 G HA2 -0.198 3.747 3.960 -0.024 0.000 0.686 106 G HA3 -0.198 3.747 3.960 -0.024 0.000 0.686 106 G C -0.835 174.056 174.900 -0.015 0.000 1.315 106 G CA -0.236 44.815 45.100 -0.082 0.000 0.832 106 G HN 0.188 nan 8.290 nan 0.000 0.573 107 T N 0.071 114.629 114.554 0.007 0.000 2.848 107 T HA 0.716 5.052 4.350 -0.024 0.000 0.285 107 T C 0.224 174.971 174.700 0.079 0.000 0.995 107 T CA 0.489 62.622 62.100 0.055 0.000 0.970 107 T CB 1.236 70.156 68.868 0.087 0.000 0.976 107 T HN 0.995 nan 8.240 nan 0.000 0.441 108 T N 5.000 119.590 114.554 0.059 0.000 2.837 108 T HA 0.621 4.957 4.350 -0.024 0.000 0.285 108 T C -0.729 174.038 174.700 0.112 0.000 0.984 108 T CA -0.524 61.627 62.100 0.085 0.000 1.049 108 T CB 0.999 69.896 68.868 0.050 0.000 0.947 108 T HN 0.500 nan 8.240 nan 0.000 0.472 109 L N 2.957 124.283 121.223 0.172 0.000 2.365 109 L HA 0.673 4.998 4.340 -0.024 0.000 0.273 109 L C -0.566 176.399 176.870 0.159 0.000 1.000 109 L CA -0.076 54.846 54.840 0.136 0.000 0.819 109 L CB 2.129 44.256 42.059 0.114 0.000 1.284 109 L HN 0.604 nan 8.230 nan 0.000 0.418 110 T N 4.148 118.796 114.554 0.156 0.000 2.792 110 T HA 0.589 4.924 4.350 -0.024 0.000 0.280 110 T C -0.832 173.977 174.700 0.181 0.000 0.990 110 T CA -0.399 61.821 62.100 0.201 0.000 0.960 110 T CB 1.518 70.566 68.868 0.300 0.000 0.939 110 T HN 0.352 nan 8.240 nan 0.000 0.439 111 V N 3.214 123.199 119.914 0.119 0.000 2.370 111 V HA 0.769 4.875 4.120 -0.024 0.000 0.283 111 V C 0.052 176.140 176.094 -0.009 0.000 1.023 111 V CA -0.355 61.978 62.300 0.054 0.000 0.857 111 V CB 1.291 33.130 31.823 0.025 0.000 0.985 111 V HN 0.938 nan 8.190 nan 0.000 0.443 112 S N 2.610 118.263 115.700 -0.079 0.000 2.537 112 S HA 0.331 4.787 4.470 -0.024 0.000 0.271 112 S C 0.782 175.205 174.600 -0.295 0.000 1.148 112 S CA 0.095 58.131 58.200 -0.274 0.000 0.868 112 S CB 2.109 64.936 63.200 -0.623 0.000 1.115 112 S HN 0.907 nan 8.310 nan 0.000 0.461 113 S N 2.392 117.928 115.700 -0.275 0.000 2.522 113 S HA 0.327 4.783 4.470 -0.024 0.000 0.227 113 S C 0.908 175.355 174.600 -0.256 0.000 0.986 113 S CA 0.294 58.368 58.200 -0.209 0.000 0.929 113 S CB -0.377 62.733 63.200 -0.150 0.000 0.769 113 S HN 1.159 nan 8.310 nan 0.000 0.529 114 A N 1.981 124.527 122.820 -0.456 0.000 2.425 114 A HA 0.434 4.739 4.320 -0.024 0.000 0.249 114 A C 0.403 177.827 177.584 -0.266 0.000 1.084 114 A CA -0.489 51.296 52.037 -0.420 0.000 0.781 114 A CB 0.298 18.910 19.000 -0.646 0.000 1.019 114 A HN 0.472 nan 8.150 nan 0.000 0.490 115 K N 0.625 120.990 120.400 -0.059 0.000 2.127 115 K HA 0.326 4.631 4.320 -0.024 0.000 0.240 115 K C -0.011 176.720 176.600 0.218 0.000 1.024 115 K CA -0.379 55.955 56.287 0.078 0.000 0.918 115 K CB 0.399 32.932 32.500 0.055 0.000 1.108 115 K HN 0.661 nan 8.250 nan 0.000 0.485 116 T N 2.270 116.979 114.554 0.258 0.000 2.822 116 T HA 0.018 4.353 4.350 -0.024 0.000 0.288 116 T C -0.335 174.519 174.700 0.257 0.000 0.991 116 T CA 0.496 62.779 62.100 0.304 0.000 1.176 116 T CB -0.065 68.923 68.868 0.199 0.000 0.951 116 T HN 0.405 nan 8.240 nan 0.000 0.526 117 T N 3.006 117.752 114.554 0.320 0.000 2.879 117 T HA 0.599 4.935 4.350 -0.024 0.000 0.290 117 T C 0.154 174.952 174.700 0.164 0.000 0.993 117 T CA -0.752 61.473 62.100 0.208 0.000 0.975 117 T CB 1.500 70.467 68.868 0.165 0.000 0.981 117 T HN 0.726 nan 8.240 nan 0.000 0.439 118 A N 5.353 128.245 122.820 0.120 0.000 2.462 118 A HA 0.582 4.888 4.320 -0.024 0.000 0.243 118 A C -2.018 175.543 177.584 -0.038 0.000 1.076 118 A CA -1.058 51.007 52.037 0.047 0.000 0.773 118 A CB -0.311 18.729 19.000 0.067 0.000 1.010 118 A HN 0.540 nan 8.150 nan 0.000 0.493 119 P HA 0.210 nan 4.420 nan 0.000 0.274 119 P C -0.477 176.755 177.300 -0.114 0.000 1.237 119 P CA -0.252 62.806 63.100 -0.070 0.000 0.793 119 P CB 0.842 32.450 31.700 -0.153 0.000 0.977 120 S N 0.082 115.685 115.700 -0.163 0.000 2.525 120 S HA 0.381 4.836 4.470 -0.024 0.000 0.278 120 S C -0.066 174.192 174.600 -0.571 0.000 1.234 120 S CA -0.575 57.399 58.200 -0.377 0.000 1.058 120 S CB 0.661 63.587 63.200 -0.456 0.000 0.983 120 S HN 0.210 nan 8.310 nan 0.000 0.495 121 V N 4.228 123.799 119.914 -0.573 0.000 2.407 121 V HA 0.410 4.515 4.120 -0.024 0.000 0.291 121 V C -1.466 174.397 176.094 -0.386 0.000 1.018 121 V CA -0.689 61.358 62.300 -0.422 0.000 0.842 121 V CB 0.531 32.220 31.823 -0.224 0.000 0.996 121 V HN 0.771 nan 8.190 nan 0.000 0.426 122 Y N 5.988 126.299 120.300 0.019 0.000 2.364 122 Y HA 0.585 5.108 4.550 -0.043 0.000 0.340 122 Y C -2.219 173.708 175.900 0.045 0.000 0.975 122 Y CA -3.393 54.727 58.100 0.032 0.000 1.089 122 Y CB 1.920 40.403 38.460 0.038 0.000 1.192 122 Y HN 0.413 nan 8.280 nan 0.000 0.454 123 P HA 0.258 nan 4.420 nan 0.000 0.280 123 P C -0.966 176.432 177.300 0.163 0.000 1.244 123 P CA -0.154 63.052 63.100 0.177 0.000 0.784 123 P CB 1.269 33.068 31.700 0.164 0.000 0.913 124 L N 2.629 123.942 121.223 0.150 0.000 2.301 124 L HA 0.619 4.945 4.340 -0.024 0.000 0.278 124 L C 0.553 177.446 176.870 0.038 0.000 1.022 124 L CA -0.699 54.200 54.840 0.099 0.000 0.854 124 L CB 1.224 43.345 42.059 0.103 0.000 1.226 124 L HN 0.363 nan 8.230 nan 0.000 0.429 125 A N 4.697 127.547 122.820 0.049 0.000 2.294 125 A HA 0.947 5.253 4.320 -0.024 0.000 0.330 125 A C -2.383 175.221 177.584 0.034 0.000 1.133 125 A CA -1.428 50.622 52.037 0.022 0.000 0.836 125 A CB 0.666 19.782 19.000 0.194 0.000 1.190 125 A HN 0.418 nan 8.150 nan 0.000 0.492 133 G N 1.306 110.127 108.800 0.035 0.000 2.516 133 G HA2 0.429 4.375 3.960 -0.024 0.000 0.276 133 G HA3 0.429 4.375 3.960 -0.024 0.000 0.276 133 G C 1.208 176.126 174.900 0.031 0.000 1.390 133 G CA 0.541 45.658 45.100 0.028 0.000 1.050 133 G HN 0.972 nan 8.290 nan 0.000 0.519 134 S N -1.646 114.068 115.700 0.024 0.000 2.470 134 S HA 0.147 4.602 4.470 -0.024 0.000 0.225 134 S C 1.141 175.757 174.600 0.027 0.000 1.006 134 S CA 0.711 58.926 58.200 0.024 0.000 0.934 134 S CB -0.265 62.944 63.200 0.016 0.000 0.778 134 S HN 1.080 nan 8.310 nan 0.000 0.517 135 S N -0.155 115.560 115.700 0.025 0.000 2.634 135 S HA 0.790 5.246 4.470 -0.024 0.000 0.296 135 S C -1.025 173.590 174.600 0.025 0.000 1.104 135 S CA -0.705 57.507 58.200 0.020 0.000 0.920 135 S CB 1.904 65.104 63.200 0.000 0.000 1.111 135 S HN 0.479 nan 8.310 nan 0.000 0.493 136 V N 1.123 121.044 119.914 0.011 0.000 2.789 136 V HA 0.736 4.842 4.120 -0.024 0.000 0.311 136 V C -1.025 174.995 176.094 -0.123 0.000 1.073 136 V CA -0.146 62.144 62.300 -0.017 0.000 0.921 136 V CB 2.192 34.062 31.823 0.079 0.000 1.009 136 V HN 1.140 nan 8.190 nan 0.000 0.426 137 T N 7.917 122.386 114.554 -0.141 0.000 2.779 137 T HA 0.666 5.001 4.350 -0.024 0.000 0.280 137 T C -0.454 174.091 174.700 -0.258 0.000 0.987 137 T CA -0.206 61.785 62.100 -0.182 0.000 0.966 137 T CB 0.971 69.783 68.868 -0.093 0.000 0.933 137 T HN 0.547 nan 8.240 nan 0.000 0.442 138 L N 1.678 122.687 121.223 -0.357 0.000 2.286 138 L HA 0.972 5.297 4.340 -0.024 0.000 0.265 138 L C 0.633 177.394 176.870 -0.183 0.000 1.012 138 L CA -1.011 53.607 54.840 -0.371 0.000 0.818 138 L CB 2.093 43.788 42.059 -0.607 0.000 1.337 138 L HN 0.801 nan 8.230 nan 0.000 0.438 139 G N -0.999 107.819 108.800 0.029 0.000 2.687 139 G HA2 0.537 4.483 3.960 -0.024 0.000 0.291 139 G HA3 0.537 4.483 3.960 -0.024 0.000 0.291 139 G C -2.310 172.840 174.900 0.416 0.000 1.420 139 G CA -0.383 44.882 45.100 0.275 0.000 0.796 139 G HN 0.639 nan 8.290 nan 0.000 0.485 140 c N 0.171 119.001 118.600 0.384 0.000 2.551 140 c HA 0.721 5.277 4.570 -0.024 0.000 0.332 140 c C -1.286 172.900 174.090 0.160 0.000 1.139 140 c CA -0.677 55.772 56.329 0.200 0.000 1.328 140 c CB 0.303 42.795 42.510 -0.029 0.000 1.903 140 c HN 0.829 nan 8.230 nan 0.000 0.459 141 L N 6.871 128.180 121.223 0.143 0.000 2.305 141 L HA 0.787 5.113 4.340 -0.024 0.000 0.284 141 L C -0.752 176.158 176.870 0.067 0.000 1.013 141 L CA -0.000 54.929 54.840 0.149 0.000 0.819 141 L CB 1.725 43.919 42.059 0.226 0.000 1.227 141 L HN 0.521 nan 8.230 nan 0.000 0.417 142 V N 5.524 125.481 119.914 0.071 0.000 2.304 142 V HA 0.475 4.581 4.120 -0.024 0.000 0.278 142 V C -0.144 176.044 176.094 0.158 0.000 1.018 142 V CA -0.710 61.608 62.300 0.030 0.000 0.814 142 V CB 0.974 32.794 31.823 -0.005 0.000 1.021 142 V HN 0.732 nan 8.190 nan 0.000 0.440 143 K N 2.927 123.376 120.400 0.082 0.000 2.270 143 K HA 0.647 4.953 4.320 -0.024 0.000 0.255 143 K C 0.677 177.342 176.600 0.109 0.000 0.936 143 K CA 0.137 56.495 56.287 0.118 0.000 0.809 143 K CB 1.700 34.289 32.500 0.147 0.000 1.131 143 K HN 0.938 nan 8.250 nan 0.000 0.427 144 G N 3.412 112.254 108.800 0.068 0.000 2.289 144 G HA2 -0.265 3.681 3.960 -0.024 0.000 0.280 144 G HA3 -0.265 3.681 3.960 -0.024 0.000 0.280 144 G C -0.777 174.167 174.900 0.073 0.000 1.089 144 G CA 0.763 45.883 45.100 0.033 0.000 0.939 144 G HN 0.651 nan 8.290 nan 0.000 0.499 145 Y N -1.955 118.359 120.300 0.024 0.000 2.528 145 Y HA 0.889 5.465 4.550 0.043 0.000 0.335 145 Y C -0.439 175.598 175.900 0.228 0.000 1.093 145 Y CA -2.910 55.162 58.100 -0.047 0.000 1.134 145 Y CB 1.542 39.778 38.460 -0.373 0.000 1.253 145 Y HN 0.384 nan 8.280 nan 0.000 0.478 146 F N 3.227 123.304 119.950 0.213 0.000 2.650 146 F HA 0.617 5.110 4.527 -0.057 0.000 0.310 146 F C -2.920 173.142 175.800 0.437 0.000 1.112 146 F CA -2.177 56.016 58.000 0.322 0.000 0.986 146 F CB 2.399 41.498 39.000 0.165 0.000 1.285 146 F HN 0.451 nan 8.300 nan 0.000 0.440 147 P HA 0.232 nan 4.420 nan 0.000 0.310 147 P C -0.913 176.333 177.300 -0.089 0.000 1.309 147 P CA -0.266 62.337 63.100 -0.827 0.000 0.769 147 P CB 0.992 32.165 31.700 -0.879 0.000 1.327 148 E N 0.135 120.158 120.200 -0.296 0.000 2.408 148 E HA 0.159 4.495 4.350 -0.024 0.000 0.259 148 E C -1.686 174.842 176.600 -0.120 0.000 1.110 148 E CA -0.691 55.591 56.400 -0.198 0.000 0.929 148 E CB -0.471 28.998 29.700 -0.384 0.000 0.971 148 E HN 0.440 nan 8.360 nan 0.000 0.438 149 P HA 0.256 nan 4.420 nan 0.000 0.285 149 P C -0.715 176.545 177.300 -0.067 0.000 1.285 149 P CA -0.583 62.471 63.100 -0.077 0.000 0.854 149 P CB 1.135 32.782 31.700 -0.090 0.000 1.180 150 V N -2.767 117.050 119.914 -0.162 0.000 2.850 150 V HA 0.853 4.959 4.120 -0.024 0.000 0.315 150 V C -0.074 175.926 176.094 -0.156 0.000 1.064 150 V CA -0.641 61.516 62.300 -0.238 0.000 0.979 150 V CB 1.073 32.587 31.823 -0.515 0.000 1.039 150 V HN 0.790 nan 8.190 nan 0.000 0.452 151 T N 1.654 116.119 114.554 -0.148 0.000 2.807 151 T HA 0.742 5.078 4.350 -0.024 0.000 0.279 151 T C -0.843 173.769 174.700 -0.148 0.000 0.993 151 T CA -0.510 61.517 62.100 -0.122 0.000 0.970 151 T CB 1.382 70.189 68.868 -0.101 0.000 0.950 151 T HN 1.059 nan 8.240 nan 0.000 0.441 152 L N 3.531 124.668 121.223 -0.143 0.000 2.409 152 L HA 0.774 5.099 4.340 -0.024 0.000 0.272 152 L C -0.317 176.433 176.870 -0.200 0.000 0.980 152 L CA -0.301 54.415 54.840 -0.207 0.000 0.826 152 L CB 2.058 43.988 42.059 -0.216 0.000 1.268 152 L HN 1.156 nan 8.230 nan 0.000 0.407 153 T N -0.674 113.724 114.554 -0.260 0.000 2.887 153 T HA 0.596 4.931 4.350 -0.024 0.000 0.292 153 T C -1.387 173.117 174.700 -0.326 0.000 1.087 153 T CA -0.619 61.370 62.100 -0.185 0.000 1.009 153 T CB 1.307 70.129 68.868 -0.078 0.000 1.203 153 T HN 0.526 nan 8.240 nan 0.000 0.518 154 W N 0.966 122.251 121.300 -0.025 0.000 2.532 154 W HA 0.534 5.180 4.660 -0.022 0.000 0.321 154 W C -0.008 176.504 176.519 -0.011 0.000 1.037 154 W CA -0.456 56.878 57.345 -0.019 0.000 1.220 154 W CB 0.998 30.441 29.460 -0.028 0.000 1.361 154 W HN 0.792 nan 8.180 nan 0.000 0.468 155 N N 2.153 120.986 118.700 0.222 0.000 2.714 155 N HA -0.245 4.481 4.740 -0.024 0.000 0.252 155 N C 0.176 175.732 175.510 0.077 0.000 1.014 155 N CA 1.740 54.871 53.050 0.135 0.000 0.735 155 N CB -1.561 37.013 38.487 0.144 0.000 0.924 155 N HN 0.543 nan 8.380 nan 0.000 0.540 156 S N -3.072 112.652 115.700 0.039 0.000 3.587 156 S HA -0.150 4.306 4.470 -0.024 0.000 0.337 156 S C 1.365 175.976 174.600 0.018 0.000 1.119 156 S CA 1.757 59.964 58.200 0.011 0.000 0.976 156 S CB -1.587 61.619 63.200 0.010 0.000 0.922 156 S HN 1.632 nan 8.310 nan 0.000 0.503 157 G N -0.330 108.493 108.800 0.038 0.000 2.194 157 G HA2 -0.326 3.620 3.960 -0.024 0.000 0.236 157 G HA3 -0.326 3.620 3.960 -0.024 0.000 0.236 157 G C 0.933 175.862 174.900 0.048 0.000 0.987 157 G CA 0.877 46.001 45.100 0.039 0.000 0.635 157 G HN 1.670 nan 8.290 nan 0.000 0.520 158 S N -0.995 114.739 115.700 0.055 0.000 2.453 158 S HA 0.380 4.836 4.470 -0.024 0.000 0.231 158 S C 0.968 175.597 174.600 0.049 0.000 1.005 158 S CA 1.094 59.321 58.200 0.046 0.000 0.949 158 S CB 0.258 63.484 63.200 0.043 0.000 0.774 158 S HN 0.984 nan 8.310 nan 0.000 0.510 159 L N 2.911 124.184 121.223 0.082 0.000 2.264 159 L HA 0.546 4.872 4.340 -0.024 0.000 0.287 159 L C 0.682 177.585 176.870 0.056 0.000 1.039 159 L CA -0.024 54.852 54.840 0.060 0.000 0.829 159 L CB 1.092 43.200 42.059 0.082 0.000 1.211 159 L HN 0.341 nan 8.230 nan 0.000 0.427 160 S N 0.224 115.925 115.700 0.002 0.000 2.818 160 S HA 0.239 4.694 4.470 -0.024 0.000 0.251 160 S C 0.701 175.257 174.600 -0.072 0.000 1.083 160 S CA -0.187 58.004 58.200 -0.014 0.000 0.871 160 S CB -0.043 63.152 63.200 -0.008 0.000 0.831 160 S HN 0.458 nan 8.310 nan 0.000 0.470 161 S N 1.647 117.303 115.700 -0.073 0.000 2.549 161 S HA 0.500 4.956 4.470 -0.024 0.000 0.283 161 S C 1.207 175.726 174.600 -0.135 0.000 1.320 161 S CA 0.538 58.681 58.200 -0.094 0.000 1.058 161 S CB 0.433 63.595 63.200 -0.064 0.000 0.882 161 S HN 1.334 nan 8.310 nan 0.000 0.498 162 G N 1.780 110.480 108.800 -0.166 0.000 2.143 162 G HA2 -0.220 3.726 3.960 -0.024 0.000 0.248 162 G HA3 -0.220 3.726 3.960 -0.024 0.000 0.248 162 G C -0.002 174.741 174.900 -0.262 0.000 0.991 162 G CA 0.043 45.035 45.100 -0.181 0.000 0.689 162 G HN 0.682 nan 8.290 nan 0.000 0.522 163 V N 1.865 121.586 119.914 -0.322 0.000 2.481 163 V HA 0.582 4.688 4.120 -0.024 0.000 0.286 163 V C 0.118 175.920 176.094 -0.487 0.000 1.042 163 V CA -0.775 61.350 62.300 -0.292 0.000 0.928 163 V CB 1.605 33.356 31.823 -0.120 0.000 0.986 163 V HN 0.361 nan 8.190 nan 0.000 0.462 164 H N 2.093 121.088 119.070 -0.125 0.000 2.727 164 H HA 0.393 4.933 4.556 -0.026 0.000 0.330 164 H C -0.678 174.428 175.328 -0.371 0.000 0.986 164 H CA -0.396 55.465 56.048 -0.311 0.000 1.251 164 H CB 2.042 31.538 29.762 -0.445 0.000 1.493 164 H HN 0.539 nan 8.280 nan 0.000 0.515 165 T N 4.796 119.208 114.554 -0.236 0.000 2.758 165 T HA 0.315 4.651 4.350 -0.024 0.000 0.285 165 T C 0.078 174.643 174.700 -0.225 0.000 0.981 165 T CA -0.497 61.537 62.100 -0.110 0.000 0.965 165 T CB 0.258 69.136 68.868 0.017 0.000 0.927 165 T HN 0.196 nan 8.240 nan 0.000 0.448 166 F N 3.798 123.819 119.950 0.117 0.000 2.385 166 F HA 0.409 4.921 4.527 -0.026 0.000 0.336 166 F C -1.726 174.124 175.800 0.084 0.000 1.100 166 F CA -2.527 55.531 58.000 0.097 0.000 1.116 166 F CB 0.413 39.468 39.000 0.091 0.000 1.166 166 F HN 0.331 nan 8.300 nan 0.000 0.511 167 P HA 0.065 nan 4.420 nan 0.000 0.265 167 P C -0.708 176.703 177.300 0.185 0.000 1.187 167 P CA -0.187 63.010 63.100 0.163 0.000 0.766 167 P CB 0.367 32.150 31.700 0.138 0.000 0.820 168 A N 2.914 125.826 122.820 0.154 0.000 2.425 168 A HA 0.372 4.678 4.320 -0.024 0.000 0.242 168 A C -0.194 177.531 177.584 0.236 0.000 1.077 168 A CA 0.035 52.187 52.037 0.191 0.000 0.781 168 A CB 0.075 19.146 19.000 0.119 0.000 1.020 168 A HN 0.382 nan 8.150 nan 0.000 0.494 169 V N 2.586 122.653 119.914 0.255 0.000 2.588 169 V HA 0.339 4.445 4.120 -0.024 0.000 0.304 169 V C -0.510 175.650 176.094 0.111 0.000 1.042 169 V CA -0.562 61.853 62.300 0.190 0.000 0.877 169 V CB 1.512 33.393 31.823 0.095 0.000 0.996 169 V HN 0.831 nan 8.190 nan 0.000 0.425 170 L N 4.413 125.609 121.223 -0.045 0.000 2.281 170 L HA 0.571 4.897 4.340 -0.024 0.000 0.285 170 L C -0.207 176.549 176.870 -0.190 0.000 1.074 170 L CA 0.815 55.426 54.840 -0.382 0.000 0.817 170 L CB 0.885 42.643 42.059 -0.503 0.000 1.168 170 L HN 0.852 nan 8.230 nan 0.000 0.434 171 Q N 2.975 122.662 119.800 -0.189 0.000 2.284 171 Q HA 0.346 4.671 4.340 -0.024 0.000 0.269 171 Q C -0.308 175.616 176.000 -0.126 0.000 1.026 171 Q CA -0.474 55.259 55.803 -0.118 0.000 0.831 171 Q CB 1.748 30.444 28.738 -0.070 0.000 1.322 171 Q HN 0.720 nan 8.270 nan 0.000 0.419 172 S N 4.013 119.648 115.700 -0.108 0.000 3.559 172 S HA -0.206 4.249 4.470 -0.024 0.000 0.369 172 S C -0.239 174.274 174.600 -0.144 0.000 0.987 172 S CA 1.245 59.382 58.200 -0.105 0.000 1.187 172 S CB -1.211 61.943 63.200 -0.076 0.000 0.914 172 S HN 1.022 nan 8.310 nan 0.000 0.480 173 D N -2.223 118.061 120.400 -0.194 0.000 2.946 173 D HA -0.203 4.422 4.640 -0.024 0.000 0.202 173 D C 0.028 176.137 176.300 -0.318 0.000 1.068 173 D CA 1.647 55.481 54.000 -0.276 0.000 1.011 173 D CB -0.893 39.747 40.800 -0.267 0.000 1.105 173 D HN 0.552 nan 8.370 nan 0.000 0.425 174 L N -0.260 120.815 121.223 -0.246 0.000 2.354 174 L HA 0.518 4.844 4.340 -0.024 0.000 0.264 174 L C -0.182 176.508 176.870 -0.300 0.000 1.008 174 L CA -1.049 53.681 54.840 -0.184 0.000 0.819 174 L CB 1.407 43.408 42.059 -0.096 0.000 1.339 174 L HN -0.193 nan 8.230 nan 0.000 0.420 175 Y N -0.173 119.937 120.300 -0.316 0.000 2.320 175 Y HA 0.453 4.977 4.550 -0.043 0.000 0.324 175 Y C 0.349 175.946 175.900 -0.505 0.000 1.190 175 Y CA -0.130 57.661 58.100 -0.515 0.000 1.215 175 Y CB 1.979 39.868 38.460 -0.952 0.000 1.221 175 Y HN 0.398 nan 8.280 nan 0.000 0.486 176 T N 4.410 118.943 114.554 -0.036 0.000 2.893 176 T HA 0.615 4.951 4.350 -0.024 0.000 0.293 176 T C -1.422 173.387 174.700 0.183 0.000 1.027 176 T CA -0.699 61.450 62.100 0.081 0.000 0.988 176 T CB 1.358 70.266 68.868 0.067 0.000 1.043 176 T HN 0.554 nan 8.240 nan 0.000 0.461 177 L N 1.940 123.318 121.223 0.259 0.000 2.359 177 L HA 0.929 5.255 4.340 -0.024 0.000 0.256 177 L C -1.086 175.909 176.870 0.208 0.000 1.026 177 L CA -0.456 54.532 54.840 0.247 0.000 0.828 177 L CB 2.144 44.372 42.059 0.281 0.000 1.406 177 L HN 0.849 nan 8.230 nan 0.000 0.413 178 S N 0.727 116.577 115.700 0.251 0.000 2.596 178 S HA 0.787 5.243 4.470 -0.024 0.000 0.270 178 S C -1.171 173.680 174.600 0.417 0.000 1.155 178 S CA -0.576 57.787 58.200 0.271 0.000 0.827 178 S CB 1.624 64.946 63.200 0.203 0.000 1.130 178 S HN 0.827 nan 8.310 nan 0.000 0.467 179 S N 0.577 116.523 115.700 0.410 0.000 2.543 179 S HA 0.763 5.219 4.470 -0.024 0.000 0.271 179 S C -0.972 173.948 174.600 0.532 0.000 1.148 179 S CA -0.207 58.282 58.200 0.480 0.000 0.914 179 S CB 1.396 64.859 63.200 0.439 0.000 1.096 179 S HN 1.640 nan 8.310 nan 0.000 0.471 180 S N 2.460 118.406 115.700 0.409 0.000 2.578 180 S HA 0.878 5.334 4.470 -0.024 0.000 0.301 180 S C -0.799 173.729 174.600 -0.120 0.000 1.091 180 S CA -0.716 57.594 58.200 0.183 0.000 1.032 180 S CB 1.607 64.939 63.200 0.220 0.000 1.064 180 S HN 1.129 nan 8.310 nan 0.000 0.508 181 V N 1.569 121.212 119.914 -0.453 0.000 2.760 181 V HA 0.719 4.825 4.120 -0.024 0.000 0.309 181 V C -1.098 174.744 176.094 -0.420 0.000 1.077 181 V CA -0.125 61.797 62.300 -0.630 0.000 0.910 181 V CB 2.278 33.305 31.823 -1.326 0.000 1.008 181 V HN 1.144 nan 8.190 nan 0.000 0.424 182 T N 5.981 120.370 114.554 -0.275 0.000 2.807 182 T HA 0.740 5.076 4.350 -0.024 0.000 0.279 182 T C -0.563 174.041 174.700 -0.159 0.000 0.993 182 T CA -0.282 61.708 62.100 -0.183 0.000 0.970 182 T CB 1.405 70.221 68.868 -0.088 0.000 0.950 182 T HN 1.164 nan 8.240 nan 0.000 0.441 183 V N 0.236 120.074 119.914 -0.127 0.000 3.160 183 V HA 0.874 4.979 4.120 -0.024 0.000 0.310 183 V C 0.280 176.366 176.094 -0.014 0.000 1.181 183 V CA -1.301 60.958 62.300 -0.069 0.000 1.047 183 V CB 1.364 33.152 31.823 -0.058 0.000 1.068 183 V HN 0.920 nan 8.190 nan 0.000 0.441 184 T N -0.256 114.305 114.554 0.010 0.000 2.926 184 T HA 0.206 4.541 4.350 -0.024 0.000 0.307 184 T C 1.375 176.116 174.700 0.068 0.000 1.059 184 T CA 0.380 62.499 62.100 0.030 0.000 1.122 184 T CB 0.868 69.751 68.868 0.025 0.000 0.972 184 T HN 1.675 nan 8.240 nan 0.000 0.545 185 S N 1.222 116.964 115.700 0.070 0.000 2.419 185 S HA -0.162 4.294 4.470 -0.024 0.000 0.233 185 S C 2.129 176.778 174.600 0.081 0.000 1.016 185 S CA 0.898 59.157 58.200 0.099 0.000 0.974 185 S CB -0.956 62.289 63.200 0.075 0.000 0.786 185 S HN 1.018 nan 8.310 nan 0.000 0.492 186 S N 1.023 116.755 115.700 0.054 0.000 2.515 186 S HA -0.029 4.426 4.470 -0.024 0.000 0.231 186 S C 1.570 176.199 174.600 0.048 0.000 0.987 186 S CA 0.970 59.192 58.200 0.036 0.000 0.936 186 S CB -0.927 62.287 63.200 0.023 0.000 0.766 186 S HN 0.554 nan 8.310 nan 0.000 0.528 187 T N -0.127 114.476 114.554 0.081 0.000 2.894 187 T HA 0.131 4.466 4.350 -0.024 0.000 0.258 187 T C -0.133 174.668 174.700 0.169 0.000 1.043 187 T CA 0.670 62.832 62.100 0.103 0.000 1.141 187 T CB -0.131 68.795 68.868 0.097 0.000 0.873 187 T HN 0.683 nan 8.240 nan 0.000 0.449 188 W N 2.440 123.736 121.300 -0.008 0.000 2.998 188 W HA 0.446 5.093 4.660 -0.021 0.000 0.335 188 W C -2.461 174.059 176.519 0.001 0.000 1.110 188 W CA -2.178 55.166 57.345 -0.002 0.000 1.230 188 W CB 1.660 31.114 29.460 -0.010 0.000 1.405 188 W HN -0.217 nan 8.180 nan 0.000 0.493 189 P HA -0.032 nan 4.420 nan 0.000 0.253 189 P C 1.198 178.224 177.300 -0.457 0.000 1.260 189 P CA 0.944 63.273 63.100 -1.285 0.000 0.800 189 P CB 0.139 30.978 31.700 -1.434 0.000 1.162 190 S N -0.646 114.920 115.700 -0.224 0.000 2.400 190 S HA -0.136 4.320 4.470 -0.024 0.000 0.232 190 S C 0.723 175.295 174.600 -0.047 0.000 1.025 190 S CA 0.684 58.819 58.200 -0.108 0.000 0.993 190 S CB -0.716 62.449 63.200 -0.058 0.000 0.808 190 S HN 0.303 nan 8.310 nan 0.000 0.478 191 E N 1.591 121.794 120.200 0.005 0.000 2.221 191 E HA 0.502 4.838 4.350 -0.024 0.000 0.268 191 E C -0.641 176.032 176.600 0.121 0.000 0.933 191 E CA -0.659 55.776 56.400 0.059 0.000 0.809 191 E CB 1.746 31.495 29.700 0.081 0.000 1.190 191 E HN 0.403 nan 8.360 nan 0.000 0.406 192 S N 1.798 117.571 115.700 0.122 0.000 2.565 192 S HA 0.424 4.879 4.470 -0.024 0.000 0.276 192 S C 0.040 174.782 174.600 0.236 0.000 1.326 192 S CA -0.517 57.790 58.200 0.178 0.000 1.045 192 S CB 0.329 63.605 63.200 0.126 0.000 0.918 192 S HN 0.406 nan 8.310 nan 0.000 0.505 193 I N 2.138 122.899 120.570 0.318 0.000 2.478 193 I HA 0.335 4.491 4.170 -0.024 0.000 0.287 193 I C -0.673 175.637 176.117 0.323 0.000 1.042 193 I CA -0.422 61.056 61.300 0.296 0.000 1.067 193 I CB 2.348 40.473 38.000 0.208 0.000 1.233 193 I HN 0.650 nan 8.210 nan 0.000 0.431 194 T N 4.200 118.939 114.554 0.308 0.000 2.848 194 T HA 0.174 4.510 4.350 -0.024 0.000 0.285 194 T C -0.707 174.025 174.700 0.055 0.000 0.995 194 T CA -0.333 61.876 62.100 0.183 0.000 0.970 194 T CB 1.720 70.647 68.868 0.097 0.000 0.976 194 T HN 0.606 nan 8.240 nan 0.000 0.441 195 c N 4.680 123.151 118.600 -0.215 0.000 2.464 195 c HA 0.382 4.938 4.570 -0.024 0.000 0.370 195 c C 0.195 174.063 174.090 -0.369 0.000 1.267 195 c CA -0.705 55.215 56.329 -0.682 0.000 1.781 195 c CB -1.929 40.171 42.510 -0.683 0.000 2.431 195 c HN 0.874 nan 8.230 nan 0.000 0.556 196 N N 4.167 122.656 118.700 -0.352 0.000 2.437 196 N HA 0.540 5.265 4.740 -0.024 0.000 0.259 196 N C -1.143 174.229 175.510 -0.229 0.000 0.983 196 N CA -0.458 52.463 53.050 -0.214 0.000 0.937 196 N CB 1.462 39.864 38.487 -0.143 0.000 1.122 196 N HN 0.418 nan 8.380 nan 0.000 0.499 197 V N 1.124 120.924 119.914 -0.191 0.000 2.540 197 V HA 0.831 4.937 4.120 -0.024 0.000 0.302 197 V C -0.323 175.687 176.094 -0.140 0.000 1.035 197 V CA -0.809 61.379 62.300 -0.188 0.000 0.873 197 V CB 1.434 33.135 31.823 -0.205 0.000 0.992 197 V HN 0.765 nan 8.190 nan 0.000 0.428 198 A N 2.862 125.602 122.820 -0.132 0.000 2.386 198 A HA 0.744 5.050 4.320 -0.024 0.000 0.311 198 A C -0.813 176.722 177.584 -0.081 0.000 1.068 198 A CA -0.513 51.466 52.037 -0.096 0.000 0.743 198 A CB 1.173 20.118 19.000 -0.091 0.000 1.258 198 A HN 0.988 nan 8.150 nan 0.000 0.429 199 H N 4.025 122.991 119.070 -0.173 0.000 2.791 199 H HA 0.300 4.859 4.556 0.006 0.000 0.272 199 H C -2.395 172.863 175.328 -0.117 0.000 1.188 199 H CA -1.786 54.148 56.048 -0.190 0.000 1.436 199 H CB 1.702 31.339 29.762 -0.208 0.000 1.467 199 H HN 0.351 nan 8.280 nan 0.000 0.500 200 P HA -0.118 nan 4.420 nan 0.000 0.216 200 P C 1.439 178.546 177.300 -0.322 0.000 1.150 200 P CA 1.707 64.651 63.100 -0.260 0.000 0.837 200 P CB 0.213 31.798 31.700 -0.192 0.000 0.786 201 A N 0.067 122.569 122.820 -0.530 0.000 1.978 201 A HA -0.186 4.120 4.320 -0.024 0.000 0.220 201 A C 2.142 179.591 177.584 -0.226 0.000 1.170 201 A CA 2.343 54.157 52.037 -0.371 0.000 0.636 201 A CB -1.399 17.375 19.000 -0.375 0.000 0.810 201 A HN 0.367 nan 8.150 nan 0.000 0.448 202 S N -1.918 113.632 115.700 -0.250 0.000 2.557 202 S HA 0.244 4.700 4.470 -0.024 0.000 0.223 202 S C 0.606 175.202 174.600 -0.006 0.000 0.969 202 S CA 0.739 58.949 58.200 0.017 0.000 0.927 202 S CB -0.337 63.021 63.200 0.264 0.000 0.806 202 S HN 0.890 nan 8.310 nan 0.000 0.489 203 S N 1.548 117.205 115.700 -0.072 0.000 3.477 203 S HA -0.164 4.292 4.470 -0.024 0.000 0.357 203 S C 0.443 175.028 174.600 -0.025 0.000 1.083 203 S CA 1.049 59.217 58.200 -0.053 0.000 1.042 203 S CB -2.871 60.306 63.200 -0.038 0.000 0.911 203 S HN 1.106 nan 8.310 nan 0.000 0.490 204 T N -1.004 113.548 114.554 -0.003 0.000 2.882 204 T HA 0.670 5.006 4.350 -0.024 0.000 0.287 204 T C -0.552 174.134 174.700 -0.023 0.000 0.992 204 T CA -0.727 61.375 62.100 0.004 0.000 1.076 204 T CB 1.542 70.431 68.868 0.035 0.000 0.961 204 T HN 0.313 nan 8.240 nan 0.000 0.490 205 K N 2.114 122.494 120.400 -0.034 0.000 2.578 205 K HA 0.615 4.921 4.320 -0.024 0.000 0.250 205 K C -1.550 175.019 176.600 -0.051 0.000 0.955 205 K CA -0.789 55.468 56.287 -0.050 0.000 0.825 205 K CB 2.529 35.002 32.500 -0.045 0.000 1.151 205 K HN 0.465 nan 8.250 nan 0.000 0.432 206 V N 2.353 122.225 119.914 -0.071 0.000 2.656 206 V HA 0.330 4.435 4.120 -0.024 0.000 0.307 206 V C -1.025 175.022 176.094 -0.079 0.000 1.051 206 V CA -0.888 61.371 62.300 -0.068 0.000 0.893 206 V CB 2.068 33.842 31.823 -0.082 0.000 0.999 206 V HN 0.709 nan 8.190 nan 0.000 0.426 207 D N 4.189 124.556 120.400 -0.056 0.000 2.441 207 D HA 0.340 4.965 4.640 -0.024 0.000 0.231 207 D C -0.441 175.841 176.300 -0.030 0.000 1.073 207 D CA -0.519 53.449 54.000 -0.053 0.000 0.850 207 D CB 1.786 42.568 40.800 -0.030 0.000 1.062 207 D HN 0.229 nan 8.370 nan 0.000 0.524 208 K N 2.068 122.443 120.400 -0.043 0.000 2.334 208 K HA 0.189 4.495 4.320 -0.024 0.000 0.265 208 K C 0.146 176.778 176.600 0.053 0.000 1.039 208 K CA -0.520 55.769 56.287 0.003 0.000 0.920 208 K CB 2.166 34.662 32.500 -0.007 0.000 1.160 208 K HN 0.265 nan 8.250 nan 0.000 0.451 209 K N 3.806 124.261 120.400 0.091 0.000 2.350 209 K HA 0.124 4.430 4.320 -0.024 0.000 0.279 209 K C -0.067 176.654 176.600 0.201 0.000 1.027 209 K CA -0.468 55.910 56.287 0.151 0.000 0.969 209 K CB 0.531 33.112 32.500 0.135 0.000 0.954 209 K HN 0.329 nan 8.250 nan 0.000 0.474 210 I N 5.363 126.101 120.570 0.280 0.000 2.337 210 I HA 0.158 4.313 4.170 -0.024 0.000 0.291 210 I C -0.051 176.375 176.117 0.515 0.000 1.046 210 I CA -0.455 61.031 61.300 0.309 0.000 1.324 210 I CB 0.687 38.793 38.000 0.176 0.000 1.409 210 I HN 0.268 nan 8.210 nan 0.000 0.494 211 V N 8.439 128.606 119.914 0.421 0.000 2.735 211 V HA 0.473 4.579 4.120 -0.024 0.000 0.310 211 V C -2.082 174.238 176.094 0.377 0.000 1.061 211 V CA -1.611 60.901 62.300 0.354 0.000 0.913 211 V CB 2.252 34.183 31.823 0.180 0.000 1.005 211 V HN 0.590 nan 8.190 nan 0.000 0.428 212 P HA 0.289 nan 4.420 nan 0.000 0.269 212 P C -0.344 177.042 177.300 0.143 0.000 1.215 212 P CA -0.245 62.975 63.100 0.200 0.000 0.780 212 P CB 0.671 32.318 31.700 -0.089 0.000 0.898 213 R N 0.000 120.587 120.500 0.145 0.000 2.786 213 R HA 0.000 4.326 4.340 -0.024 0.000 0.208 213 R CA 0.000 56.155 56.100 0.092 0.000 0.921 213 R CB 0.000 30.353 30.300 0.088 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535