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 2z7b_1_A DATA FIRST_RESID -2 DATA SEQUENCE SFTXRRKVFE ELVTATKILL NEGIXDTFGH ISARDPEDPA SFFLAQKLAP DATA SEQUENCE SLITVDDIQR FNLDGETSDN RPSYLERYIH SEIYKTRPDV QCVLHTHSPA DATA SEQUENCE VLPYCFVDTP LRPVTHXGAF IGESVPVYEI RDKHGDETDL FGGSPDVCAD DATA SEQUENCE IAESLGSQTV VLXARHGVVN VGKSVREVVF RAFYLEQEAA ALTAGLKIGN DATA SEQUENCE VKYLSPGEIK TAGKLVGAQI DRGWNHWSQR LRQAGLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.364 174.600 -0.394 0.000 1.055 -2 S CA 0.000 58.003 58.200 -0.328 0.000 1.107 -2 S CB 0.000 62.881 63.200 -0.532 0.000 0.593 -1 F N 3.936 123.829 119.950 -0.094 0.000 2.367 -1 F HA 0.178 4.706 4.527 0.002 0.000 0.298 -1 F C 1.832 177.538 175.800 -0.156 0.000 1.094 -1 F CA 1.079 58.996 58.000 -0.137 0.000 1.409 -1 F CB -0.631 38.308 39.000 -0.103 0.000 1.064 -1 F HN 0.356 nan 8.300 nan 0.000 0.528 3 R N 1.875 122.105 120.500 -0.449 0.000 2.120 3 R HA 0.069 4.410 4.340 0.002 0.000 0.234 3 R C 1.481 177.715 176.300 -0.110 0.000 1.123 3 R CA 1.751 57.674 56.100 -0.295 0.000 0.975 3 R CB -0.014 30.213 30.300 -0.122 0.000 0.866 3 R HN 0.107 nan 8.270 nan 0.000 0.446 4 K N -0.271 120.076 120.400 -0.089 0.000 2.097 4 K HA -0.050 4.271 4.320 0.002 0.000 0.205 4 K C 1.951 178.575 176.600 0.041 0.000 1.050 4 K CA 1.488 57.772 56.287 -0.006 0.000 0.938 4 K CB -0.226 32.265 32.500 -0.015 0.000 0.718 4 K HN 0.112 nan 8.250 nan 0.000 0.442 5 V N 1.131 121.050 119.914 0.009 0.000 2.427 5 V HA -0.200 3.921 4.120 0.002 0.000 0.248 5 V C 2.184 178.444 176.094 0.278 0.000 1.051 5 V CA 1.433 63.805 62.300 0.120 0.000 1.048 5 V CB -0.563 31.331 31.823 0.118 0.000 0.666 5 V HN 0.063 nan 8.190 nan 0.000 0.456 6 F N 1.004 120.907 119.950 -0.079 0.000 2.146 6 F HA -0.090 4.438 4.527 0.002 0.000 0.298 6 F C 2.472 178.287 175.800 0.025 0.000 1.096 6 F CA 1.142 59.104 58.000 -0.062 0.000 1.275 6 F CB -1.054 37.875 39.000 -0.118 0.000 1.008 6 F HN 0.278 nan 8.300 nan 0.000 0.480 7 E N -0.116 120.228 120.200 0.241 0.000 2.077 7 E HA -0.252 4.099 4.350 0.002 0.000 0.193 7 E C 2.075 178.805 176.600 0.216 0.000 0.989 7 E CA 1.393 57.903 56.400 0.183 0.000 0.800 7 E CB -0.282 29.503 29.700 0.141 0.000 0.746 7 E HN 0.461 nan 8.360 nan 0.000 0.452 8 E N 0.777 121.116 120.200 0.232 0.000 2.110 8 E HA -0.167 4.184 4.350 0.002 0.000 0.193 8 E C 2.063 178.863 176.600 0.334 0.000 0.988 8 E CA 0.594 57.179 56.400 0.308 0.000 0.804 8 E CB 0.054 29.857 29.700 0.171 0.000 0.745 8 E HN 0.201 nan 8.360 nan 0.000 0.458 9 L N -0.054 121.319 121.223 0.251 0.000 2.056 9 L HA -0.165 4.176 4.340 0.002 0.000 0.207 9 L C 2.415 179.398 176.870 0.188 0.000 1.078 9 L CA 0.650 55.624 54.840 0.224 0.000 0.749 9 L CB -0.207 41.960 42.059 0.180 0.000 0.901 9 L HN 0.128 nan 8.230 nan 0.000 0.433 10 V N -0.669 119.340 119.914 0.158 0.000 2.358 10 V HA -0.271 3.850 4.120 0.002 0.000 0.246 10 V C 2.532 178.693 176.094 0.111 0.000 1.047 10 V CA 2.286 64.654 62.300 0.113 0.000 1.035 10 V CB -0.642 31.237 31.823 0.092 0.000 0.658 10 V HN 0.474 nan 8.190 nan 0.000 0.452 11 T N 0.497 115.144 114.554 0.155 0.000 2.708 11 T HA -0.180 4.171 4.350 0.002 0.000 0.266 11 T C 2.084 176.811 174.700 0.045 0.000 1.037 11 T CA 1.680 63.836 62.100 0.092 0.000 1.146 11 T CB -0.485 68.487 68.868 0.173 0.000 0.865 11 T HN 0.565 nan 8.240 nan 0.000 0.435 12 A N 1.317 124.280 122.820 0.238 0.000 1.908 12 A HA -0.164 4.157 4.320 0.002 0.000 0.218 12 A C 2.560 180.199 177.584 0.092 0.000 1.181 12 A CA 2.229 54.407 52.037 0.236 0.000 0.627 12 A CB -1.337 17.902 19.000 0.398 0.000 0.818 12 A HN 0.486 nan 8.150 nan 0.000 0.445 13 T N 0.032 114.641 114.554 0.092 0.000 2.708 13 T HA -0.149 4.202 4.350 0.002 0.000 0.266 13 T C 1.922 176.618 174.700 -0.007 0.000 1.037 13 T CA 1.788 63.914 62.100 0.044 0.000 1.146 13 T CB -0.225 68.681 68.868 0.062 0.000 0.865 13 T HN 0.581 nan 8.240 nan 0.000 0.435 14 K N 0.559 120.951 120.400 -0.013 0.000 2.057 14 K HA 0.009 4.330 4.320 0.002 0.000 0.207 14 K C 2.255 178.806 176.600 -0.083 0.000 1.049 14 K CA 1.169 57.429 56.287 -0.045 0.000 0.931 14 K CB -0.350 32.124 32.500 -0.043 0.000 0.714 14 K HN 0.319 nan 8.250 nan 0.000 0.440 15 I N 1.249 121.750 120.570 -0.116 0.000 2.179 15 I HA -0.306 3.865 4.170 0.002 0.000 0.242 15 I C 2.221 178.231 176.117 -0.178 0.000 1.088 15 I CA 1.325 62.525 61.300 -0.167 0.000 1.357 15 I CB -0.279 37.588 38.000 -0.222 0.000 1.051 15 I HN 0.128 nan 8.210 nan 0.000 0.409 16 L N 0.020 121.162 121.223 -0.136 0.000 2.131 16 L HA -0.226 4.115 4.340 0.002 0.000 0.210 16 L C 2.480 179.276 176.870 -0.124 0.000 1.092 16 L CA 1.213 55.971 54.840 -0.137 0.000 0.759 16 L CB -0.470 41.535 42.059 -0.089 0.000 0.903 16 L HN 0.286 nan 8.230 nan 0.000 0.435 17 L N -0.449 120.714 121.223 -0.099 0.000 2.044 17 L HA -0.180 4.161 4.340 0.002 0.000 0.205 17 L C 2.329 179.147 176.870 -0.087 0.000 1.075 17 L CA 1.185 55.971 54.840 -0.089 0.000 0.747 17 L CB -0.445 41.571 42.059 -0.071 0.000 0.903 17 L HN 0.307 nan 8.230 nan 0.000 0.435 18 N N -0.140 118.507 118.700 -0.089 0.000 2.244 18 N HA -0.177 4.564 4.740 0.002 0.000 0.183 18 N C 1.523 176.986 175.510 -0.078 0.000 1.016 18 N CA 1.007 54.011 53.050 -0.077 0.000 0.866 18 N CB 0.152 38.593 38.487 -0.076 0.000 0.980 18 N HN 0.148 nan 8.380 nan 0.000 0.430 19 E N -0.629 119.503 120.200 -0.113 0.000 2.489 19 E HA 0.156 4.507 4.350 0.002 0.000 0.193 19 E C 0.797 177.342 176.600 -0.093 0.000 1.057 19 E CA 0.410 56.756 56.400 -0.090 0.000 0.866 19 E CB -0.292 29.310 29.700 -0.163 0.000 0.916 19 E HN 0.419 nan 8.360 nan 0.000 0.500 20 G N 1.550 110.290 108.800 -0.100 0.000 2.160 20 G HA2 -0.249 3.712 3.960 0.002 0.000 0.251 20 G HA3 -0.249 3.712 3.960 0.002 0.000 0.251 20 G C 0.437 175.259 174.900 -0.130 0.000 1.008 20 G CA 0.249 45.287 45.100 -0.102 0.000 0.724 20 G HN 0.171 nan 8.290 nan 0.000 0.514 24 T N -1.487 112.916 114.554 -0.252 0.000 2.803 24 T HA 0.005 4.356 4.350 0.002 0.000 0.269 24 T C 1.044 175.391 174.700 -0.589 0.000 1.052 24 T CA 1.011 62.849 62.100 -0.436 0.000 1.136 24 T CB -0.467 68.031 68.868 -0.617 0.000 0.864 24 T HN 0.215 nan 8.240 nan 0.000 0.467 25 F N 1.837 121.690 119.950 -0.161 0.000 2.361 25 F HA 0.683 5.210 4.527 0.001 0.000 0.364 25 F C 0.913 176.380 175.800 -0.555 0.000 1.117 25 F CA -0.350 57.500 58.000 -0.250 0.000 1.071 25 F CB 1.721 40.616 39.000 -0.175 0.000 1.188 25 F HN 0.457 nan 8.300 nan 0.000 0.464 26 G N 2.163 110.729 108.800 -0.391 0.000 2.361 26 G HA2 0.511 4.472 3.960 0.002 0.000 0.299 26 G HA3 0.511 4.472 3.960 0.002 0.000 0.299 26 G C -2.330 172.261 174.900 -0.516 0.000 1.544 26 G CA -0.946 43.773 45.100 -0.635 0.000 0.860 26 G HN 0.831 nan 8.290 nan 0.000 0.610 27 H N -1.244 117.724 119.070 -0.171 0.000 3.068 27 H HA 0.761 5.318 4.556 0.002 0.000 0.342 27 H C -1.469 173.916 175.328 0.094 0.000 1.284 27 H CA -0.946 55.034 56.048 -0.115 0.000 1.181 27 H CB 1.416 30.922 29.762 -0.426 0.000 1.898 27 H HN 0.752 nan 8.280 nan 0.000 0.540 28 I N 1.912 122.644 120.570 0.271 0.000 2.569 28 I HA 0.678 4.849 4.170 0.002 0.000 0.296 28 I C -0.710 175.577 176.117 0.284 0.000 1.028 28 I CA -0.485 60.990 61.300 0.291 0.000 1.082 28 I CB 1.665 39.790 38.000 0.209 0.000 1.264 28 I HN 0.971 nan 8.210 nan 0.000 0.429 29 S N 5.670 121.582 115.700 0.352 0.000 2.671 29 S HA 0.968 5.439 4.470 0.002 0.000 0.299 29 S C -0.897 173.967 174.600 0.441 0.000 1.116 29 S CA -0.626 57.802 58.200 0.380 0.000 0.912 29 S CB 2.031 65.455 63.200 0.374 0.000 1.130 29 S HN 0.944 nan 8.310 nan 0.000 0.501 30 A N 0.964 124.055 122.820 0.453 0.000 2.455 30 A HA 0.726 5.047 4.320 0.002 0.000 0.300 30 A C -0.452 177.246 177.584 0.189 0.000 1.040 30 A CA -0.809 51.447 52.037 0.365 0.000 0.697 30 A CB 1.320 20.533 19.000 0.355 0.000 1.265 30 A HN 0.906 nan 8.150 nan 0.000 0.407 31 R N 1.850 122.303 120.500 -0.077 0.000 2.442 31 R HA 0.077 4.418 4.340 0.002 0.000 0.291 31 R C -0.676 175.574 176.300 -0.084 0.000 1.069 31 R CA -0.314 55.582 56.100 -0.340 0.000 1.022 31 R CB 0.466 30.512 30.300 -0.423 0.000 0.976 31 R HN 0.778 nan 8.270 nan 0.000 0.443 32 D N 6.297 126.577 120.400 -0.200 0.000 2.451 32 D HA -0.021 4.620 4.640 0.002 0.000 0.254 32 D C -1.426 174.891 176.300 0.029 0.000 1.204 32 D CA -1.478 52.495 54.000 -0.046 0.000 0.896 32 D CB 1.298 41.947 40.800 -0.251 0.000 1.136 32 D HN 0.411 nan 8.370 nan 0.000 0.499 33 P HA -0.092 nan 4.420 nan 0.000 0.234 33 P C 0.621 177.935 177.300 0.024 0.000 1.167 33 P CA 0.686 63.816 63.100 0.050 0.000 0.763 33 P CB 0.613 32.349 31.700 0.061 0.000 0.835 34 E N -0.344 119.873 120.200 0.029 0.000 2.389 34 E HA 0.049 4.400 4.350 0.002 0.000 0.199 34 E C -0.103 176.489 176.600 -0.015 0.000 0.978 34 E CA 0.382 56.781 56.400 -0.001 0.000 0.912 34 E CB 0.133 29.829 29.700 -0.008 0.000 0.907 34 E HN 0.095 nan 8.360 nan 0.000 0.494 35 D N -1.333 119.053 120.400 -0.023 0.000 2.375 35 D HA 0.191 4.832 4.640 0.002 0.000 0.241 35 D C -2.366 173.895 176.300 -0.064 0.000 1.361 35 D CA -1.853 52.122 54.000 -0.042 0.000 0.995 35 D CB 1.544 42.315 40.800 -0.048 0.000 1.312 35 D HN -0.261 nan 8.370 nan 0.000 0.576 36 P HA -0.039 nan 4.420 nan 0.000 0.221 36 P C 0.881 178.157 177.300 -0.040 0.000 1.145 36 P CA 0.924 63.996 63.100 -0.046 0.000 0.795 36 P CB 0.295 31.986 31.700 -0.015 0.000 0.775 37 A N -1.945 120.858 122.820 -0.028 0.000 2.235 37 A HA 0.143 4.464 4.320 0.002 0.000 0.208 37 A C 0.952 178.526 177.584 -0.016 0.000 1.172 37 A CA 0.752 52.788 52.037 -0.001 0.000 0.786 37 A CB -0.284 18.717 19.000 0.001 0.000 0.804 37 A HN 0.115 nan 8.150 nan 0.000 0.479 38 S N -1.253 114.391 115.700 -0.092 0.000 2.599 38 S HA 0.782 5.253 4.470 0.002 0.000 0.287 38 S C -0.828 173.606 174.600 -0.277 0.000 1.105 38 S CA -0.523 57.554 58.200 -0.205 0.000 0.899 38 S CB 1.583 64.602 63.200 -0.301 0.000 1.100 38 S HN 0.622 nan 8.310 nan 0.000 0.482 39 F N -0.500 119.179 119.950 -0.452 0.000 2.645 39 F HA 0.863 5.392 4.527 0.002 0.000 0.310 39 F C -1.980 173.560 175.800 -0.433 0.000 1.102 39 F CA -1.514 56.179 58.000 -0.511 0.000 0.952 39 F CB 0.638 39.396 39.000 -0.405 0.000 1.326 39 F HN 0.360 nan 8.300 nan 0.000 0.456 40 F N 2.599 122.732 119.950 0.305 0.000 2.469 40 F HA 0.818 5.346 4.527 0.001 0.000 0.332 40 F C -0.722 175.249 175.800 0.286 0.000 1.103 40 F CA -1.058 57.060 58.000 0.196 0.000 0.979 40 F CB 1.957 41.050 39.000 0.156 0.000 1.137 40 F HN 0.623 nan 8.300 nan 0.000 0.463 41 L N 2.185 123.660 121.223 0.420 0.000 2.549 41 L HA 0.806 5.147 4.340 0.002 0.000 0.259 41 L C -0.908 176.107 176.870 0.242 0.000 0.934 41 L CA -0.666 54.371 54.840 0.328 0.000 0.865 41 L CB 1.615 43.854 42.059 0.301 0.000 1.352 41 L HN 0.706 nan 8.230 nan 0.000 0.410 42 A N 3.453 126.384 122.820 0.186 0.000 2.445 42 A HA 0.490 4.811 4.320 0.002 0.000 0.242 42 A C -0.059 177.486 177.584 -0.065 0.000 1.075 42 A CA 0.099 52.183 52.037 0.078 0.000 0.777 42 A CB 0.010 19.092 19.000 0.137 0.000 1.013 42 A HN 0.817 nan 8.150 nan 0.000 0.493 43 Q N 1.235 120.942 119.800 -0.154 0.000 2.524 43 Q HA 0.183 4.524 4.340 0.002 0.000 0.246 43 Q C -0.013 175.629 176.000 -0.597 0.000 1.063 43 Q CA -0.230 55.408 55.803 -0.275 0.000 0.945 43 Q CB 0.362 29.003 28.738 -0.162 0.000 1.292 43 Q HN 0.590 nan 8.270 nan 0.000 0.518 44 K N 1.957 121.962 120.400 -0.659 0.000 2.250 44 K HA 0.104 4.425 4.320 0.002 0.000 0.277 44 K C -1.188 175.279 176.600 -0.221 0.000 1.091 44 K CA 0.246 56.125 56.287 -0.680 0.000 1.046 44 K CB -0.405 31.940 32.500 -0.259 0.000 0.982 44 K HN 0.527 nan 8.250 nan 0.000 0.429 45 L N 2.148 123.316 121.223 -0.092 0.000 2.491 45 L HA 0.477 4.818 4.340 0.002 0.000 0.254 45 L C -0.622 176.315 176.870 0.111 0.000 1.048 45 L CA -1.467 53.389 54.840 0.028 0.000 0.855 45 L CB 1.699 43.754 42.059 -0.007 0.000 1.466 45 L HN 0.503 nan 8.230 nan 0.000 0.409 46 A N 0.915 123.761 122.820 0.043 0.000 2.492 46 A HA 0.339 4.660 4.320 0.002 0.000 0.254 46 A C -1.886 175.713 177.584 0.025 0.000 1.091 46 A CA -0.826 51.212 52.037 0.000 0.000 0.768 46 A CB -0.110 18.871 19.000 -0.032 0.000 1.028 46 A HN 0.567 nan 8.150 nan 0.000 0.498 47 P HA -0.226 nan 4.420 nan 0.000 0.216 47 P C 1.635 178.940 177.300 0.007 0.000 1.154 47 P CA 2.135 65.251 63.100 0.026 0.000 0.865 47 P CB 0.041 31.725 31.700 -0.026 0.000 0.789 48 S N -1.600 114.089 115.700 -0.018 0.000 2.507 48 S HA -0.048 4.423 4.470 0.002 0.000 0.235 48 S C 1.530 176.126 174.600 -0.007 0.000 0.988 48 S CA 0.862 59.051 58.200 -0.019 0.000 0.944 48 S CB -1.183 61.998 63.200 -0.031 0.000 0.762 48 S HN 0.133 nan 8.310 nan 0.000 0.526 49 L N 0.363 121.587 121.223 0.001 0.000 2.693 49 L HA 0.466 4.807 4.340 0.002 0.000 0.235 49 L C 0.192 177.069 176.870 0.010 0.000 1.127 49 L CA -0.220 54.622 54.840 0.003 0.000 0.914 49 L CB 0.032 42.091 42.059 -0.000 0.000 1.193 49 L HN 0.236 nan 8.230 nan 0.000 0.502 50 I N 1.203 121.786 120.570 0.022 0.000 2.618 50 I HA 0.008 4.179 4.170 0.002 0.000 0.284 50 I C 0.853 176.981 176.117 0.019 0.000 1.146 50 I CA 0.501 61.816 61.300 0.026 0.000 1.425 50 I CB 0.860 38.892 38.000 0.054 0.000 1.383 50 I HN 0.189 nan 8.210 nan 0.000 0.562 51 T N 1.910 116.469 114.554 0.009 0.000 2.858 51 T HA 0.338 4.689 4.350 0.002 0.000 0.285 51 T C 1.078 175.782 174.700 0.007 0.000 1.052 51 T CA -0.516 61.594 62.100 0.016 0.000 1.009 51 T CB 1.559 70.436 68.868 0.015 0.000 1.241 51 T HN 0.342 nan 8.240 nan 0.000 0.542 52 V N -1.245 118.693 119.914 0.041 0.000 2.594 52 V HA -0.018 4.103 4.120 0.002 0.000 0.253 52 V C 1.508 177.631 176.094 0.048 0.000 1.069 52 V CA 1.678 64.023 62.300 0.075 0.000 1.082 52 V CB -1.048 30.875 31.823 0.167 0.000 0.680 52 V HN 0.798 nan 8.190 nan 0.000 0.469 53 D N 0.449 120.869 120.400 0.033 0.000 2.363 53 D HA -0.002 4.639 4.640 0.002 0.000 0.226 53 D C 1.243 177.525 176.300 -0.030 0.000 1.020 53 D CA 0.777 54.790 54.000 0.020 0.000 0.892 53 D CB 0.009 40.821 40.800 0.019 0.000 0.900 53 D HN 0.569 nan 8.370 nan 0.000 0.531 54 D N -0.094 120.266 120.400 -0.066 0.000 2.369 54 D HA 0.029 4.670 4.640 0.002 0.000 0.211 54 D C 0.682 176.898 176.300 -0.139 0.000 1.077 54 D CA -0.160 53.790 54.000 -0.083 0.000 0.842 54 D CB 1.296 42.064 40.800 -0.053 0.000 0.947 54 D HN 0.123 nan 8.370 nan 0.000 0.509 55 I N 1.983 122.393 120.570 -0.266 0.000 2.496 55 I HA 0.096 4.267 4.170 0.002 0.000 0.285 55 I C 0.795 176.743 176.117 -0.281 0.000 1.080 55 I CA 0.026 61.083 61.300 -0.406 0.000 1.404 55 I CB 0.410 37.743 38.000 -1.112 0.000 1.403 55 I HN -0.211 nan 8.210 nan 0.000 0.539 56 Q N 4.164 123.880 119.800 -0.141 0.000 2.241 56 Q HA 0.568 4.909 4.340 0.002 0.000 0.262 56 Q C -0.351 175.572 176.000 -0.128 0.000 1.014 56 Q CA -1.030 54.652 55.803 -0.202 0.000 0.885 56 Q CB 2.271 30.766 28.738 -0.406 0.000 1.311 56 Q HN 0.345 nan 8.270 nan 0.000 0.461 57 R N 1.073 121.408 120.500 -0.276 0.000 2.338 57 R HA 0.468 4.809 4.340 0.002 0.000 0.317 57 R C -1.894 174.000 176.300 -0.676 0.000 0.968 57 R CA 0.012 55.968 56.100 -0.239 0.000 0.849 57 R CB 0.328 30.620 30.300 -0.014 0.000 1.128 57 R HN 0.418 nan 8.270 nan 0.000 0.448 58 F N 2.780 122.346 119.950 -0.640 0.000 2.561 58 F HA 0.441 4.969 4.527 0.002 0.000 0.321 58 F C 0.352 175.764 175.800 -0.647 0.000 1.065 58 F CA -0.772 56.780 58.000 -0.747 0.000 0.934 58 F CB 1.627 39.848 39.000 -1.297 0.000 1.215 58 F HN 0.698 nan 8.300 nan 0.000 0.471 59 N N 0.395 119.043 118.700 -0.086 0.000 2.491 59 N HA 0.319 5.060 4.740 0.002 0.000 0.279 59 N C 0.072 175.708 175.510 0.211 0.000 1.236 59 N CA -0.724 52.335 53.050 0.015 0.000 0.982 59 N CB 0.509 39.022 38.487 0.042 0.000 1.194 59 N HN 0.632 nan 8.380 nan 0.000 0.582 60 L N -0.881 120.474 121.223 0.221 0.000 2.622 60 L HA 0.025 4.366 4.340 0.002 0.000 0.233 60 L C 0.234 177.263 176.870 0.266 0.000 1.156 60 L CA 0.771 55.786 54.840 0.292 0.000 0.866 60 L CB -0.413 41.758 42.059 0.187 0.000 0.980 60 L HN 0.571 nan 8.230 nan 0.000 0.448 61 D N -0.100 120.448 120.400 0.245 0.000 2.369 61 D HA 0.097 4.738 4.640 0.002 0.000 0.211 61 D C 1.400 177.900 176.300 0.333 0.000 1.077 61 D CA 0.755 54.899 54.000 0.240 0.000 0.842 61 D CB 0.891 41.795 40.800 0.173 0.000 0.947 61 D HN 0.306 nan 8.370 nan 0.000 0.509 62 G N 1.801 110.807 108.800 0.343 0.000 2.198 62 G HA2 -0.217 3.744 3.960 0.002 0.000 0.257 62 G HA3 -0.217 3.744 3.960 0.002 0.000 0.257 62 G C -0.069 174.984 174.900 0.255 0.000 1.042 62 G CA 0.009 45.248 45.100 0.231 0.000 0.791 62 G HN 0.128 nan 8.290 nan 0.000 0.502 63 E N -0.416 119.977 120.200 0.320 0.000 2.256 63 E HA 0.762 5.113 4.350 0.002 0.000 0.267 63 E C -0.148 176.528 176.600 0.127 0.000 0.892 63 E CA -0.340 56.217 56.400 0.261 0.000 0.775 63 E CB 2.029 31.825 29.700 0.160 0.000 1.207 63 E HN 0.218 nan 8.360 nan 0.000 0.420 64 T N -0.410 114.117 114.554 -0.045 0.000 2.906 64 T HA 0.303 4.654 4.350 0.002 0.000 0.295 64 T C 0.506 175.097 174.700 -0.182 0.000 1.061 64 T CA -0.442 61.463 62.100 -0.324 0.000 1.000 64 T CB 1.109 69.458 68.868 -0.865 0.000 1.103 64 T HN 0.187 nan 8.240 nan 0.000 0.486 65 S N 2.013 117.610 115.700 -0.172 0.000 2.496 65 S HA 0.073 4.544 4.470 0.002 0.000 0.224 65 S C 0.532 175.068 174.600 -0.107 0.000 0.996 65 S CA 0.048 58.188 58.200 -0.101 0.000 0.927 65 S CB -0.286 62.870 63.200 -0.074 0.000 0.774 65 S HN 0.847 nan 8.310 nan 0.000 0.524 66 D N 2.616 122.916 120.400 -0.167 0.000 2.493 66 D HA -0.016 4.625 4.640 0.002 0.000 0.240 66 D C 1.226 177.464 176.300 -0.103 0.000 1.142 66 D CA 0.122 54.035 54.000 -0.144 0.000 0.872 66 D CB 0.542 41.213 40.800 -0.215 0.000 1.173 66 D HN 0.204 nan 8.370 nan 0.000 0.467 67 N N 3.709 122.368 118.700 -0.068 0.000 2.467 67 N HA -0.072 4.669 4.740 0.002 0.000 0.184 67 N C -0.017 175.468 175.510 -0.041 0.000 1.106 67 N CA 0.201 53.225 53.050 -0.045 0.000 0.892 67 N CB 0.138 38.606 38.487 -0.032 0.000 0.969 67 N HN 0.319 nan 8.380 nan 0.000 0.454 68 R N 1.084 121.550 120.500 -0.057 0.000 2.531 68 R HA 0.347 4.688 4.340 0.002 0.000 0.273 68 R C -2.299 173.972 176.300 -0.047 0.000 1.070 68 R CA -1.594 54.474 56.100 -0.052 0.000 1.112 68 R CB 0.128 30.389 30.300 -0.066 0.000 1.049 68 R HN 0.076 nan 8.270 nan 0.000 0.508 69 P HA 0.003 nan 4.420 nan 0.000 0.266 69 P C -0.879 176.387 177.300 -0.057 0.000 1.195 69 P CA 0.474 63.558 63.100 -0.027 0.000 0.768 69 P CB 0.835 32.521 31.700 -0.023 0.000 0.838 70 S N 1.151 116.845 115.700 -0.010 0.000 2.689 70 S HA 0.467 4.938 4.470 0.002 0.000 0.306 70 S C -0.759 173.813 174.600 -0.046 0.000 1.104 70 S CA -0.447 57.748 58.200 -0.008 0.000 0.973 70 S CB 0.353 63.700 63.200 0.244 0.000 1.121 70 S HN 0.222 nan 8.310 nan 0.000 0.523 71 Y N 2.056 122.348 120.300 -0.014 0.000 2.511 71 Y HA 0.081 4.632 4.550 0.002 0.000 0.332 71 Y C 1.422 177.297 175.900 -0.042 0.000 1.177 71 Y CA -0.534 57.539 58.100 -0.044 0.000 1.422 71 Y CB 0.181 38.468 38.460 -0.288 0.000 1.271 71 Y HN 0.406 nan 8.280 nan 0.000 0.550 72 L N 1.444 122.842 121.223 0.293 0.000 2.201 72 L HA -0.099 4.242 4.340 0.002 0.000 0.212 72 L C 1.202 178.225 176.870 0.256 0.000 1.105 72 L CA 1.390 56.391 54.840 0.269 0.000 0.775 72 L CB -0.961 41.313 42.059 0.358 0.000 0.913 72 L HN 0.685 nan 8.230 nan 0.000 0.440 73 E N 0.354 120.706 120.200 0.253 0.000 2.368 73 E HA -0.016 4.335 4.350 0.002 0.000 0.188 73 E C 1.727 178.364 176.600 0.062 0.000 1.061 73 E CA -0.253 56.253 56.400 0.177 0.000 0.933 73 E CB 0.083 29.902 29.700 0.199 0.000 1.091 73 E HN 0.517 nan 8.360 nan 0.000 0.458 74 R N -0.238 120.167 120.500 -0.158 0.000 2.193 74 R HA -0.153 4.188 4.340 0.002 0.000 0.229 74 R C 1.004 177.186 176.300 -0.196 0.000 1.110 74 R CA 1.152 57.065 56.100 -0.312 0.000 0.988 74 R CB -0.567 29.319 30.300 -0.690 0.000 0.871 74 R HN 0.175 nan 8.270 nan 0.000 0.458 75 Y N 1.434 121.744 120.300 0.017 0.000 2.421 75 Y HA 0.002 4.553 4.550 0.001 0.000 0.292 75 Y C 2.068 177.930 175.900 -0.063 0.000 1.136 75 Y CA 0.394 58.493 58.100 -0.002 0.000 1.255 75 Y CB -0.232 38.226 38.460 -0.002 0.000 0.991 75 Y HN -0.003 nan 8.280 nan 0.000 0.552 76 I N -0.916 119.675 120.570 0.035 0.000 2.252 76 I HA -0.313 3.858 4.170 0.002 0.000 0.245 76 I C 1.986 177.932 176.117 -0.285 0.000 1.102 76 I CA 1.445 62.649 61.300 -0.160 0.000 1.385 76 I CB -0.328 37.507 38.000 -0.275 0.000 1.064 76 I HN 0.261 nan 8.210 nan 0.000 0.414 77 H N 0.288 119.187 119.070 -0.285 0.000 2.307 77 H HA -0.113 4.444 4.556 0.002 0.000 0.303 77 H C 2.589 177.576 175.328 -0.569 0.000 1.073 77 H CA 1.753 57.497 56.048 -0.506 0.000 1.338 77 H CB -0.510 28.937 29.762 -0.526 0.000 1.389 77 H HN 0.316 nan 8.280 nan 0.000 0.503 78 S N 0.719 116.244 115.700 -0.292 0.000 2.353 78 S HA -0.256 4.215 4.470 0.002 0.000 0.222 78 S C 2.145 176.753 174.600 0.013 0.000 1.035 78 S CA 1.598 59.759 58.200 -0.064 0.000 1.025 78 S CB -0.317 63.025 63.200 0.237 0.000 0.902 78 S HN 0.366 nan 8.310 nan 0.000 0.440 79 E N 1.519 121.716 120.200 -0.005 0.000 2.160 79 E HA -0.056 4.295 4.350 0.002 0.000 0.195 79 E C 1.732 178.286 176.600 -0.076 0.000 0.991 79 E CA 1.412 57.800 56.400 -0.020 0.000 0.810 79 E CB -0.592 29.085 29.700 -0.038 0.000 0.742 79 E HN 0.751 nan 8.360 nan 0.000 0.466 80 I N -0.659 119.802 120.570 -0.181 0.000 2.406 80 I HA -0.215 3.956 4.170 0.002 0.000 0.249 80 I C 1.517 177.533 176.117 -0.169 0.000 1.122 80 I CA 0.630 61.793 61.300 -0.228 0.000 1.431 80 I CB -0.209 37.565 38.000 -0.378 0.000 1.087 80 I HN 0.139 nan 8.210 nan 0.000 0.424 81 Y N 1.717 121.951 120.300 -0.111 0.000 2.224 81 Y HA -0.247 4.304 4.550 0.002 0.000 0.289 81 Y C 2.522 178.408 175.900 -0.023 0.000 1.146 81 Y CA 1.406 59.463 58.100 -0.072 0.000 1.182 81 Y CB -0.554 37.845 38.460 -0.102 0.000 0.983 81 Y HN 0.242 nan 8.280 nan 0.000 0.524 82 K N -1.610 118.874 120.400 0.140 0.000 2.228 82 K HA -0.025 4.296 4.320 0.002 0.000 0.202 82 K C 1.513 178.146 176.600 0.055 0.000 1.051 82 K CA 1.720 58.065 56.287 0.095 0.000 0.960 82 K CB -0.490 32.062 32.500 0.086 0.000 0.743 82 K HN 0.031 nan 8.250 nan 0.000 0.458 83 T N 0.362 114.933 114.554 0.028 0.000 3.035 83 T HA 0.131 4.482 4.350 0.002 0.000 0.259 83 T C 0.444 175.150 174.700 0.010 0.000 1.078 83 T CA 0.269 62.374 62.100 0.008 0.000 1.132 83 T CB 0.189 69.046 68.868 -0.019 0.000 0.900 83 T HN 0.065 nan 8.240 nan 0.000 0.480 84 R N 1.399 121.909 120.500 0.017 0.000 2.402 84 R HA 0.269 4.610 4.340 0.002 0.000 0.290 84 R C -2.459 173.881 176.300 0.067 0.000 1.321 84 R CA -2.004 54.110 56.100 0.024 0.000 1.283 84 R CB 1.131 31.425 30.300 -0.010 0.000 1.111 84 R HN 0.138 nan 8.270 nan 0.000 0.578 85 P HA -0.172 nan 4.420 nan 0.000 0.219 85 P C 0.899 178.244 177.300 0.074 0.000 1.146 85 P CA 1.152 64.295 63.100 0.071 0.000 0.808 85 P CB 0.304 32.033 31.700 0.047 0.000 0.779 86 D N -0.990 119.446 120.400 0.060 0.000 2.269 86 D HA -0.062 4.579 4.640 0.002 0.000 0.208 86 D C 0.516 176.861 176.300 0.075 0.000 0.963 86 D CA 0.539 54.572 54.000 0.055 0.000 0.864 86 D CB -0.631 40.193 40.800 0.040 0.000 0.936 86 D HN 0.013 nan 8.370 nan 0.000 0.505 87 V N 1.649 121.620 119.914 0.096 0.000 2.555 87 V HA 0.002 4.123 4.120 0.002 0.000 0.286 87 V C 0.968 177.216 176.094 0.258 0.000 1.044 87 V CA 0.070 62.444 62.300 0.124 0.000 1.026 87 V CB 1.586 33.433 31.823 0.040 0.000 0.981 87 V HN 0.114 nan 8.190 nan 0.000 0.480 88 Q N 2.177 122.122 119.800 0.243 0.000 2.214 88 Q HA 0.262 4.603 4.340 0.002 0.000 0.229 88 Q C 0.087 176.309 176.000 0.371 0.000 0.835 88 Q CA 0.229 56.190 55.803 0.264 0.000 0.953 88 Q CB 1.277 30.094 28.738 0.131 0.000 1.131 88 Q HN 0.749 nan 8.270 nan 0.000 0.501 89 C N 0.046 119.555 119.300 0.348 0.000 2.985 89 C HA 0.748 5.209 4.460 0.002 0.000 0.332 89 C C -1.338 173.728 174.990 0.126 0.000 1.164 89 C CA -0.448 58.753 59.018 0.305 0.000 1.347 89 C CB 1.266 29.130 27.740 0.206 0.000 1.764 89 C HN 0.036 nan 8.230 nan 0.000 0.489 90 V N 5.558 125.539 119.914 0.111 0.000 2.638 90 V HA 0.690 4.811 4.120 0.002 0.000 0.306 90 V C -0.713 175.428 176.094 0.078 0.000 1.052 90 V CA -0.465 61.789 62.300 -0.077 0.000 0.885 90 V CB 1.590 33.159 31.823 -0.423 0.000 0.999 90 V HN 0.856 nan 8.190 nan 0.000 0.424 91 L N 4.019 125.250 121.223 0.014 0.000 2.386 91 L HA 0.776 5.117 4.340 0.002 0.000 0.271 91 L C -1.059 175.830 176.870 0.031 0.000 0.993 91 L CA -0.172 54.716 54.840 0.079 0.000 0.819 91 L CB 1.850 43.947 42.059 0.063 0.000 1.294 91 L HN 0.820 nan 8.230 nan 0.000 0.414 92 H N 2.632 121.640 119.070 -0.103 0.000 2.529 92 H HA 0.843 5.400 4.556 0.001 0.000 0.348 92 H C -0.839 174.328 175.328 -0.268 0.000 1.079 92 H CA 0.398 56.328 56.048 -0.195 0.000 1.198 92 H CB 1.536 31.153 29.762 -0.242 0.000 1.521 92 H HN 0.915 nan 8.280 nan 0.000 0.514 93 T N 0.795 114.980 114.554 -0.615 0.000 2.731 93 T HA 0.314 4.665 4.350 0.002 0.000 0.300 93 T C -0.644 173.852 174.700 -0.340 0.000 1.283 93 T CA -0.898 60.853 62.100 -0.582 0.000 1.005 93 T CB 1.140 69.837 68.868 -0.285 0.000 1.420 93 T HN 0.803 nan 8.240 nan 0.000 0.503 94 H N 0.019 118.904 119.070 -0.308 0.000 2.528 94 H HA 0.485 5.042 4.556 0.002 0.000 0.256 94 H C 0.354 175.610 175.328 -0.120 0.000 1.204 94 H CA -0.750 55.178 56.048 -0.200 0.000 0.955 94 H CB 0.441 30.102 29.762 -0.169 0.000 1.817 94 H HN 0.595 nan 8.280 nan 0.000 0.579 95 S N 2.573 118.260 115.700 -0.022 0.000 3.225 95 S HA -0.075 4.396 4.470 0.002 0.000 0.378 95 S C -1.258 173.331 174.600 -0.018 0.000 1.190 95 S CA -0.973 57.198 58.200 -0.049 0.000 1.104 95 S CB 0.435 63.595 63.200 -0.067 0.000 0.795 95 S HN 0.358 nan 8.310 nan 0.000 0.517 96 P HA -0.255 nan 4.420 nan 0.000 0.216 96 P C 1.356 178.654 177.300 -0.002 0.000 1.167 96 P CA 2.264 65.359 63.100 -0.009 0.000 0.933 96 P CB -0.042 31.640 31.700 -0.029 0.000 0.793 97 A N -1.319 121.490 122.820 -0.019 0.000 1.972 97 A HA -0.135 4.186 4.320 0.002 0.000 0.219 97 A C 2.267 179.903 177.584 0.085 0.000 1.169 97 A CA 1.858 53.902 52.037 0.012 0.000 0.635 97 A CB -1.560 17.426 19.000 -0.022 0.000 0.810 97 A HN 0.090 nan 8.150 nan 0.000 0.446 98 V N -0.535 119.413 119.914 0.057 0.000 2.488 98 V HA -0.153 3.968 4.120 0.002 0.000 0.246 98 V C 2.347 178.512 176.094 0.118 0.000 1.046 98 V CA 1.385 63.754 62.300 0.116 0.000 1.053 98 V CB -0.798 31.040 31.823 0.024 0.000 0.679 98 V HN 0.521 nan 8.190 nan 0.000 0.458 99 L N 1.170 122.416 121.223 0.038 0.000 2.054 99 L HA -0.183 4.158 4.340 0.002 0.000 0.220 99 L C -0.100 176.660 176.870 -0.182 0.000 1.081 99 L CA 2.696 57.540 54.840 0.008 0.000 0.780 99 L CB -1.708 40.388 42.059 0.062 0.000 0.893 99 L HN 0.275 nan 8.230 nan 0.000 0.438 100 P HA -0.196 nan 4.420 nan 0.000 0.218 100 P C 1.110 177.741 177.300 -1.115 0.000 1.148 100 P CA 1.519 63.985 63.100 -1.057 0.000 0.822 100 P CB -0.203 31.094 31.700 -0.671 0.000 0.784 101 Y N -1.843 118.193 120.300 -0.439 0.000 2.574 101 Y HA -0.138 4.415 4.550 0.004 0.000 0.294 101 Y C 2.225 177.981 175.900 -0.240 0.000 1.142 101 Y CA 0.455 58.383 58.100 -0.287 0.000 1.314 101 Y CB -1.286 37.078 38.460 -0.160 0.000 0.991 101 Y HN 0.032 nan 8.280 nan 0.000 0.555 102 C N -0.526 118.678 119.300 -0.162 0.000 2.500 102 C HA -0.028 4.433 4.460 0.002 0.000 0.273 102 C C 1.368 176.391 174.990 0.055 0.000 1.428 102 C CA 0.355 59.370 59.018 -0.006 0.000 1.766 102 C CB -1.740 26.053 27.740 0.089 0.000 1.817 102 C HN 0.659 nan 8.230 nan 0.000 0.543 103 F N -0.431 119.508 119.950 -0.017 0.000 2.837 103 F HA 0.571 5.097 4.527 -0.002 0.000 0.328 103 F C -0.222 175.550 175.800 -0.047 0.000 1.173 103 F CA -0.938 57.043 58.000 -0.032 0.000 1.160 103 F CB -0.770 38.207 39.000 -0.037 0.000 1.115 103 F HN -0.047 nan 8.300 nan 0.000 0.512 104 V N -2.270 117.569 119.914 -0.125 0.000 3.074 104 V HA 0.536 4.657 4.120 0.002 0.000 0.314 104 V C 0.554 176.623 176.094 -0.043 0.000 1.117 104 V CA -0.478 61.773 62.300 -0.083 0.000 1.014 104 V CB 1.778 33.471 31.823 -0.217 0.000 1.057 104 V HN 0.073 nan 8.190 nan 0.000 0.438 105 D N 0.240 120.629 120.400 -0.018 0.000 2.183 105 D HA -0.068 4.573 4.640 0.002 0.000 0.203 105 D C 0.893 177.196 176.300 0.005 0.000 0.969 105 D CA 1.027 55.025 54.000 -0.004 0.000 0.842 105 D CB -0.914 39.885 40.800 -0.001 0.000 0.957 105 D HN 0.645 nan 8.370 nan 0.000 0.484 106 T N 3.941 118.499 114.554 0.006 0.000 2.822 106 T HA 0.139 4.490 4.350 0.002 0.000 0.288 106 T C -2.123 172.652 174.700 0.125 0.000 0.991 106 T CA -0.665 61.467 62.100 0.054 0.000 1.176 106 T CB 0.731 69.637 68.868 0.063 0.000 0.951 106 T HN 0.234 nan 8.240 nan 0.000 0.526 107 P HA 0.226 nan 4.420 nan 0.000 0.278 107 P C -0.602 176.702 177.300 0.007 0.000 1.238 107 P CA -0.850 62.269 63.100 0.032 0.000 0.794 107 P CB 0.775 32.445 31.700 -0.050 0.000 0.955 108 L N 4.302 125.459 121.223 -0.111 0.000 2.295 108 L HA 0.291 4.632 4.340 0.002 0.000 0.288 108 L C 0.182 176.920 176.870 -0.220 0.000 1.079 108 L CA 0.044 54.668 54.840 -0.359 0.000 0.830 108 L CB -0.572 41.139 42.059 -0.579 0.000 1.200 108 L HN 0.303 nan 8.230 nan 0.000 0.438 109 R N 4.910 125.326 120.500 -0.141 0.000 2.778 109 R HA 0.587 4.928 4.340 0.002 0.000 0.277 109 R C -2.429 173.872 176.300 0.001 0.000 0.977 109 R CA -1.988 54.052 56.100 -0.100 0.000 0.950 109 R CB 1.017 31.183 30.300 -0.223 0.000 1.165 109 R HN 0.413 nan 8.270 nan 0.000 0.474 110 P HA -0.060 nan 4.420 nan 0.000 0.267 110 P C 0.296 177.648 177.300 0.086 0.000 1.205 110 P CA 0.066 63.150 63.100 -0.026 0.000 0.765 110 P CB 0.720 32.382 31.700 -0.063 0.000 0.828 111 V N 0.105 120.037 119.914 0.030 0.000 3.548 111 V HA 0.260 4.381 4.120 0.002 0.000 0.279 111 V C 0.448 176.553 176.094 0.018 0.000 1.446 111 V CA 0.631 62.933 62.300 0.003 0.000 1.023 111 V CB -0.065 31.715 31.823 -0.071 0.000 0.820 111 V HN 0.588 nan 8.190 nan 0.000 0.438 112 T N -1.185 113.394 114.554 0.043 0.000 2.883 112 T HA 0.531 4.882 4.350 0.002 0.000 0.296 112 T C 0.019 174.796 174.700 0.130 0.000 1.117 112 T CA -0.141 62.030 62.100 0.119 0.000 1.006 112 T CB 2.038 70.985 68.868 0.131 0.000 1.191 112 T HN 0.640 nan 8.240 nan 0.000 0.508 116 A N 1.248 124.013 122.820 -0.091 0.000 1.986 116 A HA 0.029 4.350 4.320 0.002 0.000 0.220 116 A C 2.076 179.628 177.584 -0.054 0.000 1.171 116 A CA 2.072 54.084 52.037 -0.041 0.000 0.640 116 A CB -0.869 18.170 19.000 0.064 0.000 0.811 116 A HN 1.227 nan 8.150 nan 0.000 0.451 117 F N -0.664 119.316 119.950 0.051 0.000 2.408 117 F HA -0.045 4.484 4.527 0.003 0.000 0.300 117 F C 1.549 177.373 175.800 0.040 0.000 1.090 117 F CA 0.772 58.807 58.000 0.058 0.000 1.427 117 F CB -0.701 38.356 39.000 0.095 0.000 1.070 117 F HN 0.174 nan 8.300 nan 0.000 0.549 118 I N 0.630 120.806 120.570 -0.656 0.000 2.286 118 I HA 0.020 4.191 4.170 0.002 0.000 0.248 118 I C 1.861 177.889 176.117 -0.149 0.000 1.115 118 I CA 1.178 62.225 61.300 -0.422 0.000 1.392 118 I CB -1.125 36.589 38.000 -0.477 0.000 1.065 118 I HN 0.538 nan 8.210 nan 0.000 0.418 119 G N 0.517 109.248 108.800 -0.114 0.000 2.545 119 G HA2 -0.286 3.675 3.960 0.002 0.000 0.216 119 G HA3 -0.286 3.675 3.960 0.002 0.000 0.216 119 G C 0.519 175.375 174.900 -0.073 0.000 1.314 119 G CA 0.207 45.275 45.100 -0.055 0.000 0.906 119 G HN 0.296 nan 8.290 nan 0.000 0.563 120 E N 0.059 120.224 120.200 -0.057 0.000 2.049 120 E HA 0.069 4.420 4.350 0.002 0.000 0.198 120 E C 1.299 177.839 176.600 -0.099 0.000 1.007 120 E CA 2.080 58.438 56.400 -0.070 0.000 0.809 120 E CB -0.169 29.496 29.700 -0.058 0.000 0.749 120 E HN 1.430 nan 8.360 nan 0.000 0.450 121 S N -1.840 113.804 115.700 -0.093 0.000 2.595 121 S HA 0.320 4.791 4.470 0.002 0.000 0.270 121 S C -0.892 173.656 174.600 -0.086 0.000 1.145 121 S CA -1.044 57.092 58.200 -0.108 0.000 0.825 121 S CB 1.671 64.807 63.200 -0.106 0.000 1.107 121 S HN -0.041 nan 8.310 nan 0.000 0.461 122 V N 3.350 123.207 119.914 -0.094 0.000 2.455 122 V HA 0.395 4.516 4.120 0.002 0.000 0.273 122 V C -1.749 174.329 176.094 -0.026 0.000 1.045 122 V CA -1.189 61.075 62.300 -0.059 0.000 0.976 122 V CB 0.385 32.165 31.823 -0.071 0.000 0.993 122 V HN 0.818 nan 8.190 nan 0.000 0.475 123 P HA 0.168 nan 4.420 nan 0.000 0.271 123 P C -0.843 176.479 177.300 0.037 0.000 1.218 123 P CA -0.042 63.066 63.100 0.013 0.000 0.780 123 P CB 1.208 32.920 31.700 0.019 0.000 0.901 124 V N 3.930 123.870 119.914 0.044 0.000 2.378 124 V HA 0.143 4.264 4.120 0.002 0.000 0.288 124 V C -0.260 175.885 176.094 0.085 0.000 1.016 124 V CA -0.745 61.592 62.300 0.062 0.000 0.840 124 V CB 0.772 32.614 31.823 0.033 0.000 0.994 124 V HN 0.477 nan 8.190 nan 0.000 0.431 125 Y N 4.183 124.488 120.300 0.009 0.000 2.393 125 Y HA 0.570 5.122 4.550 0.002 0.000 0.338 125 Y C 0.076 175.985 175.900 0.015 0.000 1.029 125 Y CA -0.550 57.553 58.100 0.005 0.000 1.239 125 Y CB 1.091 39.547 38.460 -0.006 0.000 1.170 125 Y HN 0.742 nan 8.280 nan 0.000 0.515 126 E N 6.748 126.553 120.200 -0.659 0.000 2.101 126 E HA 0.179 4.530 4.350 0.002 0.000 0.260 126 E C 0.285 176.435 176.600 -0.750 0.000 0.897 126 E CA -0.226 55.834 56.400 -0.566 0.000 0.744 126 E CB 0.452 30.006 29.700 -0.243 0.000 1.140 126 E HN 0.922 nan 8.360 nan 0.000 0.419 127 I N 4.211 124.317 120.570 -0.773 0.000 2.423 127 I HA -0.243 3.928 4.170 0.002 0.000 0.254 127 I C 1.547 177.611 176.117 -0.088 0.000 1.151 127 I CA 1.044 62.142 61.300 -0.337 0.000 1.421 127 I CB 0.235 38.200 38.000 -0.059 0.000 1.079 127 I HN 0.501 nan 8.210 nan 0.000 0.431 128 R N 0.463 120.892 120.500 -0.119 0.000 2.148 128 R HA -0.155 4.186 4.340 0.002 0.000 0.227 128 R C 1.706 177.961 176.300 -0.076 0.000 1.103 128 R CA 1.416 57.480 56.100 -0.059 0.000 0.983 128 R CB -0.377 29.889 30.300 -0.056 0.000 0.874 128 R HN 0.416 nan 8.270 nan 0.000 0.451 129 D N 0.776 121.107 120.400 -0.114 0.000 2.158 129 D HA -0.170 4.471 4.640 0.002 0.000 0.197 129 D C 1.199 177.425 176.300 -0.123 0.000 0.995 129 D CA 1.547 55.485 54.000 -0.103 0.000 0.846 129 D CB 0.111 40.850 40.800 -0.101 0.000 0.941 129 D HN 0.277 nan 8.370 nan 0.000 0.456 130 K N -1.471 118.814 120.400 -0.192 0.000 2.440 130 K HA 0.137 4.458 4.320 0.002 0.000 0.207 130 K C 0.698 176.963 176.600 -0.560 0.000 1.112 130 K CA 0.017 56.086 56.287 -0.364 0.000 1.036 130 K CB 1.006 33.233 32.500 -0.454 0.000 0.935 130 K HN 0.146 nan 8.250 nan 0.000 0.564 131 H N -0.010 119.056 119.070 -0.007 0.000 2.916 131 H HA 0.229 4.786 4.556 0.001 0.000 0.262 131 H C 0.702 176.024 175.328 -0.010 0.000 1.178 131 H CA 0.516 56.563 56.048 -0.001 0.000 1.090 131 H CB 1.089 30.860 29.762 0.015 0.000 1.657 131 H HN 0.317 nan 8.280 nan 0.000 0.601 132 G N 2.455 111.282 108.800 0.044 0.000 2.782 132 G HA2 -0.250 3.711 3.960 0.002 0.000 0.228 132 G HA3 -0.250 3.711 3.960 0.002 0.000 0.228 132 G C -0.116 174.799 174.900 0.024 0.000 1.372 132 G CA -0.064 45.051 45.100 0.025 0.000 0.862 132 G HN 0.408 nan 8.290 nan 0.000 0.547 133 D N -0.569 119.837 120.400 0.010 0.000 3.058 133 D HA 0.275 4.916 4.640 0.002 0.000 0.272 133 D C 0.636 176.941 176.300 0.008 0.000 1.350 133 D CA -0.006 53.997 54.000 0.005 0.000 0.863 133 D CB 0.272 41.069 40.800 -0.005 0.000 1.064 133 D HN 0.699 nan 8.370 nan 0.000 0.488 134 E N -0.380 119.829 120.200 0.016 0.000 2.789 134 E HA 0.048 4.399 4.350 0.002 0.000 0.217 134 E C 0.258 176.866 176.600 0.014 0.000 0.970 134 E CA -0.131 56.276 56.400 0.011 0.000 1.201 134 E CB 1.065 30.771 29.700 0.010 0.000 1.069 134 E HN 0.404 nan 8.360 nan 0.000 0.499 135 T N -0.932 113.635 114.554 0.021 0.000 2.788 135 T HA 0.081 4.432 4.350 0.002 0.000 0.280 135 T C 0.815 175.531 174.700 0.026 0.000 0.984 135 T CA -0.367 61.745 62.100 0.020 0.000 0.972 135 T CB 1.052 69.935 68.868 0.026 0.000 1.039 135 T HN -0.052 nan 8.240 nan 0.000 0.530 136 D N -0.575 119.846 120.400 0.035 0.000 2.328 136 D HA 0.121 4.762 4.640 0.002 0.000 0.221 136 D C 1.387 177.776 176.300 0.148 0.000 1.072 136 D CA -0.177 53.858 54.000 0.059 0.000 0.850 136 D CB -0.748 40.059 40.800 0.012 0.000 0.922 136 D HN 0.644 nan 8.370 nan 0.000 0.516 137 L N -2.207 119.081 121.223 0.109 0.000 4.988 137 L HA -0.284 4.057 4.340 0.002 0.000 0.439 137 L C 0.024 176.892 176.870 -0.004 0.000 1.080 137 L CA 0.445 55.338 54.840 0.090 0.000 1.018 137 L CB -1.714 40.428 42.059 0.138 0.000 1.945 137 L HN 0.100 nan 8.230 nan 0.000 0.782 138 F N 0.363 120.234 119.950 -0.131 0.000 2.375 138 F HA 0.496 5.024 4.527 0.001 0.000 0.313 138 F C 1.481 177.164 175.800 -0.196 0.000 1.176 138 F CA 0.468 58.350 58.000 -0.197 0.000 1.142 138 F CB 1.008 39.993 39.000 -0.024 0.000 1.275 138 F HN -0.150 nan 8.300 nan 0.000 0.544 139 G N 0.527 109.222 108.800 -0.175 0.000 4.829 139 G HA2 0.409 4.370 3.960 0.002 0.000 0.320 139 G HA3 0.409 4.370 3.960 0.002 0.000 0.320 139 G C 0.193 175.152 174.900 0.098 0.000 1.445 139 G CA -0.220 44.815 45.100 -0.108 0.000 1.151 139 G HN 0.953 nan 8.290 nan 0.000 0.572 140 G N 0.670 109.589 108.800 0.198 0.000 4.294 140 G HA2 0.472 4.433 3.960 0.002 0.000 0.301 140 G HA3 0.472 4.433 3.960 0.002 0.000 0.301 140 G C 0.100 175.058 174.900 0.096 0.000 1.321 140 G CA 0.178 45.453 45.100 0.292 0.000 1.190 140 G HN 1.045 nan 8.290 nan 0.000 0.600 141 S N -1.582 114.069 115.700 -0.081 0.000 2.578 141 S HA 0.443 4.914 4.470 0.002 0.000 0.285 141 S C -2.703 171.692 174.600 -0.343 0.000 1.126 141 S CA -0.847 57.123 58.200 -0.383 0.000 0.878 141 S CB 2.188 65.257 63.200 -0.218 0.000 1.091 141 S HN -0.109 nan 8.310 nan 0.000 0.450 142 P HA -0.162 nan 4.420 nan 0.000 0.216 142 P C 1.305 178.540 177.300 -0.109 0.000 1.153 142 P CA 1.877 64.855 63.100 -0.204 0.000 0.858 142 P CB -0.059 31.532 31.700 -0.181 0.000 0.789 143 D N -0.623 119.714 120.400 -0.105 0.000 2.097 143 D HA -0.113 4.528 4.640 0.002 0.000 0.195 143 D C 1.845 178.135 176.300 -0.017 0.000 0.989 143 D CA 1.299 55.276 54.000 -0.038 0.000 0.827 143 D CB -1.144 39.648 40.800 -0.013 0.000 0.966 143 D HN 0.035 nan 8.370 nan 0.000 0.456 144 V N 1.079 120.952 119.914 -0.068 0.000 2.295 144 V HA -0.249 3.872 4.120 0.002 0.000 0.246 144 V C 3.028 179.035 176.094 -0.145 0.000 1.049 144 V CA 1.660 63.926 62.300 -0.056 0.000 1.024 144 V CB -0.686 31.067 31.823 -0.116 0.000 0.648 144 V HN 0.371 nan 8.190 nan 0.000 0.447 145 C N 0.391 119.602 119.300 -0.149 0.000 2.422 145 C HA 0.030 4.491 4.460 0.002 0.000 0.286 145 C C 2.963 177.848 174.990 -0.175 0.000 1.412 145 C CA 0.475 59.382 59.018 -0.186 0.000 1.786 145 C CB -1.536 26.156 27.740 -0.080 0.000 1.835 145 C HN 0.626 nan 8.230 nan 0.000 0.533 146 A N 0.779 123.532 122.820 -0.112 0.000 1.929 146 A HA -0.136 4.185 4.320 0.002 0.000 0.216 146 A C 1.842 179.370 177.584 -0.094 0.000 1.176 146 A CA 1.665 53.656 52.037 -0.077 0.000 0.628 146 A CB -0.409 18.571 19.000 -0.033 0.000 0.816 146 A HN 0.511 nan 8.150 nan 0.000 0.444 147 D N 0.131 120.472 120.400 -0.097 0.000 2.178 147 D HA -0.077 4.564 4.640 0.002 0.000 0.202 147 D C 1.872 178.022 176.300 -0.250 0.000 0.974 147 D CA 0.923 54.886 54.000 -0.061 0.000 0.841 147 D CB -0.252 40.630 40.800 0.137 0.000 0.953 147 D HN 0.521 nan 8.370 nan 0.000 0.478 148 I N 1.364 121.597 120.570 -0.561 0.000 2.179 148 I HA -0.243 3.928 4.170 0.002 0.000 0.242 148 I C 2.556 178.508 176.117 -0.276 0.000 1.088 148 I CA 0.969 61.880 61.300 -0.648 0.000 1.357 148 I CB -0.254 37.352 38.000 -0.656 0.000 1.051 148 I HN -0.084 nan 8.210 nan 0.000 0.409 149 A N 0.313 123.007 122.820 -0.211 0.000 1.933 149 A HA -0.276 4.045 4.320 0.002 0.000 0.218 149 A C 2.295 179.830 177.584 -0.083 0.000 1.175 149 A CA 1.979 53.934 52.037 -0.136 0.000 0.628 149 A CB -0.670 18.262 19.000 -0.114 0.000 0.814 149 A HN 0.520 nan 8.150 nan 0.000 0.444 150 E N 0.021 120.180 120.200 -0.068 0.000 2.038 150 E HA -0.177 4.174 4.350 0.002 0.000 0.195 150 E C 2.128 178.727 176.600 -0.002 0.000 1.000 150 E CA 1.600 57.987 56.400 -0.023 0.000 0.803 150 E CB -0.135 29.563 29.700 -0.002 0.000 0.750 150 E HN 0.557 nan 8.360 nan 0.000 0.448 151 S N 0.726 116.436 115.700 0.017 0.000 2.399 151 S HA -0.163 4.308 4.470 0.002 0.000 0.231 151 S C 1.845 176.458 174.600 0.022 0.000 1.022 151 S CA 0.984 59.218 58.200 0.057 0.000 0.983 151 S CB -0.308 62.986 63.200 0.157 0.000 0.803 151 S HN 0.307 nan 8.310 nan 0.000 0.480 152 L N 1.728 122.942 121.223 -0.014 0.000 2.083 152 L HA 0.094 4.435 4.340 0.002 0.000 0.209 152 L C 1.457 178.320 176.870 -0.012 0.000 1.083 152 L CA 1.783 56.611 54.840 -0.020 0.000 0.752 152 L CB -1.419 40.606 42.059 -0.056 0.000 0.899 152 L HN 0.401 nan 8.230 nan 0.000 0.433 153 G N -0.546 108.245 108.800 -0.014 0.000 2.629 153 G HA2 -0.459 3.502 3.960 0.002 0.000 0.313 153 G HA3 -0.459 3.502 3.960 0.002 0.000 0.313 153 G C 0.707 175.603 174.900 -0.007 0.000 1.217 153 G CA 1.264 46.360 45.100 -0.007 0.000 0.994 153 G HN 1.077 nan 8.290 nan 0.000 0.549 154 S N 0.256 115.957 115.700 0.001 0.000 2.568 154 S HA 0.438 4.909 4.470 0.002 0.000 0.232 154 S C 0.794 175.403 174.600 0.016 0.000 0.975 154 S CA 0.734 58.938 58.200 0.007 0.000 0.949 154 S CB 0.432 63.638 63.200 0.010 0.000 0.829 154 S HN 0.775 nan 8.310 nan 0.000 0.479 155 Q N 1.282 121.091 119.800 0.014 0.000 2.397 155 Q HA 0.275 4.616 4.340 0.002 0.000 0.193 155 Q C 1.256 177.283 176.000 0.046 0.000 1.083 155 Q CA 0.424 56.244 55.803 0.028 0.000 1.108 155 Q CB 0.400 29.149 28.738 0.019 0.000 1.172 155 Q HN 0.537 nan 8.270 nan 0.000 0.617 156 T N -3.629 110.976 114.554 0.085 0.000 3.037 156 T HA 0.248 4.599 4.350 0.002 0.000 0.251 156 T C 0.467 175.242 174.700 0.125 0.000 1.079 156 T CA -0.092 62.088 62.100 0.132 0.000 1.067 156 T CB 0.329 69.361 68.868 0.274 0.000 0.948 156 T HN 0.217 nan 8.240 nan 0.000 0.496 157 V N 0.369 120.338 119.914 0.092 0.000 3.087 157 V HA 0.803 4.924 4.120 0.002 0.000 0.306 157 V C -1.333 174.781 176.094 0.033 0.000 1.187 157 V CA -1.026 61.318 62.300 0.073 0.000 0.999 157 V CB 2.269 34.152 31.823 0.101 0.000 1.049 157 V HN 0.137 nan 8.190 nan 0.000 0.431 158 V N 3.913 123.844 119.914 0.029 0.000 2.851 158 V HA 0.623 4.744 4.120 0.002 0.000 0.307 158 V C -1.172 174.957 176.094 0.057 0.000 1.129 158 V CA -0.241 62.078 62.300 0.032 0.000 0.932 158 V CB 2.005 33.834 31.823 0.011 0.000 1.024 158 V HN 0.761 nan 8.190 nan 0.000 0.426 162 R N -0.075 120.535 120.500 0.183 0.000 3.758 162 R HA -0.299 4.042 4.340 0.002 0.000 0.299 162 R C 0.501 176.890 176.300 0.148 0.000 1.182 162 R CA 2.043 58.241 56.100 0.164 0.000 0.809 162 R CB -1.987 28.360 30.300 0.078 0.000 1.249 162 R HN 1.066 nan 8.270 nan 0.000 0.497 163 H N -2.105 116.980 119.070 0.025 0.000 2.356 163 H HA 0.448 5.005 4.556 0.001 0.000 0.149 163 H C 0.838 176.074 175.328 -0.152 0.000 1.057 163 H CA 1.086 57.094 56.048 -0.067 0.000 1.093 163 H CB 1.165 30.922 29.762 -0.009 0.000 0.960 163 H HN 0.212 nan 8.280 nan 0.000 0.316 164 G N -0.200 108.610 108.800 0.016 0.000 2.435 164 G HA2 0.424 4.385 3.960 0.002 0.000 0.296 164 G HA3 0.424 4.385 3.960 0.002 0.000 0.296 164 G C -1.533 173.477 174.900 0.183 0.000 1.240 164 G CA -0.191 44.929 45.100 0.034 0.000 0.872 164 G HN 0.831 nan 8.290 nan 0.000 0.480 165 V N -2.131 117.887 119.914 0.175 0.000 2.823 165 V HA 0.905 5.026 4.120 0.002 0.000 0.312 165 V C -0.874 175.326 176.094 0.177 0.000 1.072 165 V CA -1.005 61.377 62.300 0.138 0.000 0.937 165 V CB 1.605 33.464 31.823 0.060 0.000 1.013 165 V HN 0.923 nan 8.190 nan 0.000 0.430 166 V N 4.254 124.230 119.914 0.103 0.000 2.483 166 V HA 0.558 4.679 4.120 0.002 0.000 0.297 166 V C -0.409 175.692 176.094 0.011 0.000 1.027 166 V CA -0.550 61.773 62.300 0.039 0.000 0.855 166 V CB 1.539 33.332 31.823 -0.050 0.000 0.995 166 V HN 0.993 nan 8.190 nan 0.000 0.424 167 N N 2.777 121.480 118.700 0.004 0.000 2.362 167 N HA 0.720 5.461 4.740 0.002 0.000 0.298 167 N C -0.667 174.837 175.510 -0.011 0.000 1.048 167 N CA -0.204 52.860 53.050 0.024 0.000 0.858 167 N CB 2.825 41.337 38.487 0.042 0.000 1.218 167 N HN 0.614 nan 8.380 nan 0.000 0.488 168 V N -1.476 118.439 119.914 0.001 0.000 3.074 168 V HA 1.065 5.186 4.120 0.002 0.000 0.314 168 V C 0.225 176.331 176.094 0.020 0.000 1.117 168 V CA -0.617 61.670 62.300 -0.021 0.000 1.014 168 V CB 1.586 33.371 31.823 -0.062 0.000 1.057 168 V HN 0.756 nan 8.190 nan 0.000 0.438 169 G N 1.294 110.112 108.800 0.031 0.000 2.441 169 G HA2 0.382 4.343 3.960 0.002 0.000 0.294 169 G HA3 0.382 4.343 3.960 0.002 0.000 0.294 169 G C -0.413 174.523 174.900 0.059 0.000 1.393 169 G CA -0.178 44.948 45.100 0.043 0.000 0.796 169 G HN 1.187 nan 8.290 nan 0.000 0.494 170 K N -1.244 119.184 120.400 0.047 0.000 2.444 170 K HA 0.386 4.707 4.320 0.002 0.000 0.193 170 K C 0.613 177.240 176.600 0.045 0.000 1.024 170 K CA 0.803 57.119 56.287 0.048 0.000 1.077 170 K CB 0.184 32.701 32.500 0.028 0.000 0.833 170 K HN 0.913 nan 8.250 nan 0.000 0.517 171 S N -1.622 114.104 115.700 0.043 0.000 2.567 171 S HA 0.193 4.664 4.470 0.002 0.000 0.270 171 S C 0.646 175.271 174.600 0.041 0.000 1.152 171 S CA -0.902 57.313 58.200 0.025 0.000 0.835 171 S CB 1.520 64.700 63.200 -0.034 0.000 1.115 171 S HN -0.182 nan 8.310 nan 0.000 0.459 172 V N 2.102 122.036 119.914 0.033 0.000 2.332 172 V HA -0.177 3.944 4.120 0.002 0.000 0.248 172 V C 2.849 178.979 176.094 0.059 0.000 1.055 172 V CA 2.199 64.543 62.300 0.074 0.000 1.038 172 V CB -1.015 30.853 31.823 0.075 0.000 0.651 172 V HN 0.874 nan 8.190 nan 0.000 0.450 173 R N -0.348 120.077 120.500 -0.125 0.000 2.105 173 R HA -0.224 4.117 4.340 0.002 0.000 0.239 173 R C 2.365 178.758 176.300 0.155 0.000 1.135 173 R CA 1.812 57.862 56.100 -0.083 0.000 0.967 173 R CB -0.301 29.779 30.300 -0.368 0.000 0.861 173 R HN 0.653 nan 8.270 nan 0.000 0.442 174 E N 0.502 120.744 120.200 0.071 0.000 2.072 174 E HA -0.138 4.213 4.350 0.002 0.000 0.191 174 E C 1.906 178.594 176.600 0.148 0.000 0.985 174 E CA 1.023 57.478 56.400 0.093 0.000 0.801 174 E CB 0.213 29.925 29.700 0.020 0.000 0.750 174 E HN 0.073 nan 8.360 nan 0.000 0.452 175 V N 0.506 120.495 119.914 0.126 0.000 2.407 175 V HA -0.224 3.897 4.120 0.002 0.000 0.248 175 V C 2.364 178.548 176.094 0.151 0.000 1.055 175 V CA 1.276 63.643 62.300 0.110 0.000 1.049 175 V CB -0.159 31.728 31.823 0.107 0.000 0.662 175 V HN 0.209 nan 8.190 nan 0.000 0.455 176 V N -0.701 119.360 119.914 0.244 0.000 2.295 176 V HA -0.261 3.860 4.120 0.002 0.000 0.246 176 V C 2.136 178.393 176.094 0.270 0.000 1.049 176 V CA 2.399 64.852 62.300 0.255 0.000 1.024 176 V CB -0.697 31.395 31.823 0.448 0.000 0.648 176 V HN 0.556 nan 8.190 nan 0.000 0.447 177 F N 1.183 121.326 119.950 0.323 0.000 2.069 177 F HA -0.197 4.332 4.527 0.003 0.000 0.298 177 F C 2.633 178.603 175.800 0.283 0.000 1.113 177 F CA 1.891 60.172 58.000 0.468 0.000 1.214 177 F CB -0.260 38.966 39.000 0.376 0.000 0.978 177 F HN -0.047 nan 8.300 nan 0.000 0.474 178 R N -0.018 120.568 120.500 0.144 0.000 2.081 178 R HA -0.136 4.205 4.340 0.002 0.000 0.235 178 R C 2.425 178.692 176.300 -0.056 0.000 1.131 178 R CA 1.205 57.113 56.100 -0.319 0.000 0.960 178 R CB -0.855 29.109 30.300 -0.559 0.000 0.856 178 R HN 0.401 nan 8.270 nan 0.000 0.436 179 A N 0.674 123.499 122.820 0.008 0.000 1.902 179 A HA -0.190 4.131 4.320 0.002 0.000 0.217 179 A C 1.952 179.491 177.584 -0.076 0.000 1.181 179 A CA 1.080 53.116 52.037 -0.002 0.000 0.623 179 A CB -0.589 18.400 19.000 -0.018 0.000 0.818 179 A HN 0.372 nan 8.150 nan 0.000 0.443 180 F N -0.886 118.880 119.950 -0.307 0.000 2.102 180 F HA -0.166 4.364 4.527 0.004 0.000 0.298 180 F C 2.048 177.555 175.800 -0.487 0.000 1.105 180 F CA 1.764 59.448 58.000 -0.526 0.000 1.239 180 F CB -0.282 38.156 39.000 -0.935 0.000 0.991 180 F HN 0.293 nan 8.300 nan 0.000 0.474 181 Y N -0.691 119.613 120.300 0.007 0.000 2.457 181 Y HA -0.094 4.456 4.550 0.001 0.000 0.292 181 Y C 2.008 177.949 175.900 0.069 0.000 1.125 181 Y CA 0.673 58.785 58.100 0.020 0.000 1.254 181 Y CB -0.304 38.189 38.460 0.054 0.000 1.012 181 Y HN 0.179 nan 8.280 nan 0.000 0.555 182 L N 0.493 121.861 121.223 0.242 0.000 2.056 182 L HA -0.160 4.181 4.340 0.002 0.000 0.207 182 L C 2.286 179.132 176.870 -0.040 0.000 1.078 182 L CA 1.922 56.868 54.840 0.176 0.000 0.749 182 L CB -0.530 41.659 42.059 0.217 0.000 0.901 182 L HN 0.146 nan 8.230 nan 0.000 0.433 183 E N -0.829 119.282 120.200 -0.149 0.000 2.077 183 E HA -0.243 4.108 4.350 0.002 0.000 0.193 183 E C 2.069 178.527 176.600 -0.237 0.000 0.989 183 E CA 1.524 57.791 56.400 -0.222 0.000 0.800 183 E CB -0.174 29.319 29.700 -0.346 0.000 0.746 183 E HN 0.544 nan 8.360 nan 0.000 0.452 184 Q N 0.133 119.740 119.800 -0.321 0.000 2.119 184 Q HA -0.146 4.195 4.340 0.002 0.000 0.201 184 Q C 2.089 178.044 176.000 -0.075 0.000 0.972 184 Q CA 1.620 57.290 55.803 -0.222 0.000 0.847 184 Q CB -0.379 28.219 28.738 -0.233 0.000 0.903 184 Q HN 0.380 nan 8.270 nan 0.000 0.433 185 E N 1.015 121.190 120.200 -0.040 0.000 2.072 185 E HA -0.082 4.269 4.350 0.002 0.000 0.191 185 E C 1.854 178.406 176.600 -0.081 0.000 0.985 185 E CA 1.310 57.687 56.400 -0.039 0.000 0.801 185 E CB -0.213 29.454 29.700 -0.054 0.000 0.750 185 E HN 0.307 nan 8.360 nan 0.000 0.452 186 A N 0.702 123.455 122.820 -0.112 0.000 1.902 186 A HA -0.044 4.277 4.320 0.002 0.000 0.217 186 A C 2.413 180.016 177.584 0.032 0.000 1.181 186 A CA 1.875 53.845 52.037 -0.112 0.000 0.623 186 A CB -0.962 17.984 19.000 -0.090 0.000 0.818 186 A HN 0.380 nan 8.150 nan 0.000 0.443 187 A N -0.051 122.764 122.820 -0.007 0.000 1.902 187 A HA 0.138 4.459 4.320 0.002 0.000 0.217 187 A C 2.513 180.103 177.584 0.011 0.000 1.181 187 A CA 2.174 54.213 52.037 0.002 0.000 0.623 187 A CB -1.031 17.943 19.000 -0.043 0.000 0.818 187 A HN 1.034 nan 8.150 nan 0.000 0.443 188 A N -0.471 122.348 122.820 -0.003 0.000 1.877 188 A HA -0.031 4.290 4.320 0.002 0.000 0.216 188 A C 2.148 179.733 177.584 0.003 0.000 1.186 188 A CA 1.761 53.798 52.037 0.000 0.000 0.620 188 A CB -0.687 18.313 19.000 0.001 0.000 0.822 188 A HN 0.774 nan 8.150 nan 0.000 0.443 189 L N -0.173 121.055 121.223 0.008 0.000 2.046 189 L HA -0.112 4.229 4.340 0.002 0.000 0.208 189 L C 2.387 179.307 176.870 0.083 0.000 1.077 189 L CA 2.849 57.706 54.840 0.028 0.000 0.747 189 L CB -1.163 40.920 42.059 0.039 0.000 0.896 189 L HN 0.364 nan 8.230 nan 0.000 0.432 190 T N -0.001 114.631 114.554 0.130 0.000 2.684 190 T HA -0.172 4.179 4.350 0.002 0.000 0.267 190 T C 1.911 176.634 174.700 0.037 0.000 1.036 190 T CA 1.483 63.644 62.100 0.101 0.000 1.148 190 T CB -0.560 68.359 68.868 0.085 0.000 0.863 190 T HN 0.557 nan 8.240 nan 0.000 0.436 191 A N 1.382 124.216 122.820 0.024 0.000 1.877 191 A HA 0.105 4.426 4.320 0.002 0.000 0.216 191 A C 2.654 180.238 177.584 -0.001 0.000 1.186 191 A CA 1.916 53.957 52.037 0.007 0.000 0.620 191 A CB -1.421 17.581 19.000 0.004 0.000 0.822 191 A HN 0.511 nan 8.150 nan 0.000 0.443 192 G N -0.119 108.676 108.800 -0.009 0.000 2.440 192 G HA2 -0.199 3.762 3.960 0.002 0.000 0.218 192 G HA3 -0.199 3.762 3.960 0.002 0.000 0.218 192 G C 1.518 176.403 174.900 -0.026 0.000 1.154 192 G CA 1.061 46.142 45.100 -0.031 0.000 0.767 192 G HN 0.443 nan 8.290 nan 0.000 0.552 193 L N 0.652 121.872 121.223 -0.005 0.000 2.187 193 L HA -0.083 4.258 4.340 0.002 0.000 0.213 193 L C 2.720 179.591 176.870 0.003 0.000 1.100 193 L CA 1.700 56.545 54.840 0.009 0.000 0.765 193 L CB -0.178 41.904 42.059 0.038 0.000 0.904 193 L HN 0.416 nan 8.230 nan 0.000 0.437 194 K N -0.859 119.540 120.400 -0.001 0.000 2.358 194 K HA 0.148 4.469 4.320 0.002 0.000 0.197 194 K C 1.487 178.085 176.600 -0.005 0.000 1.025 194 K CA 0.289 56.574 56.287 -0.002 0.000 1.104 194 K CB 0.378 32.876 32.500 -0.003 0.000 0.855 194 K HN 0.284 nan 8.250 nan 0.000 0.531 195 I N 0.761 121.325 120.570 -0.009 0.000 2.927 195 I HA 0.136 4.307 4.170 0.002 0.000 0.268 195 I C 1.082 177.192 176.117 -0.012 0.000 1.153 195 I CA 0.481 61.775 61.300 -0.010 0.000 1.459 195 I CB 0.755 38.747 38.000 -0.013 0.000 1.149 195 I HN 0.370 nan 8.210 nan 0.000 0.443 196 G N -0.136 108.654 108.800 -0.017 0.000 2.428 196 G HA2 0.152 4.113 3.960 0.002 0.000 0.305 196 G HA3 0.152 4.113 3.960 0.002 0.000 0.305 196 G C -1.520 173.367 174.900 -0.022 0.000 1.260 196 G CA -0.694 44.396 45.100 -0.016 0.000 0.853 196 G HN -0.101 nan 8.290 nan 0.000 0.480 197 N N 0.373 119.061 118.700 -0.021 0.000 2.458 197 N HA 0.361 5.102 4.740 0.002 0.000 0.270 197 N C -0.104 175.369 175.510 -0.061 0.000 1.102 197 N CA -0.075 52.963 53.050 -0.020 0.000 0.967 197 N CB 2.123 40.608 38.487 -0.003 0.000 1.078 197 N HN 0.262 nan 8.380 nan 0.000 0.471 198 V N 2.572 122.421 119.914 -0.108 0.000 2.530 198 V HA 0.116 4.237 4.120 0.002 0.000 0.282 198 V C 0.741 176.668 176.094 -0.279 0.000 1.048 198 V CA -0.346 61.784 62.300 -0.283 0.000 0.997 198 V CB 0.942 32.432 31.823 -0.555 0.000 0.987 198 V HN 0.511 nan 8.190 nan 0.000 0.477 199 K N 5.265 125.522 120.400 -0.238 0.000 2.347 199 K HA 0.366 4.687 4.320 0.002 0.000 0.262 199 K C -0.985 175.535 176.600 -0.132 0.000 1.052 199 K CA -0.489 55.740 56.287 -0.097 0.000 0.946 199 K CB 0.437 32.912 32.500 -0.041 0.000 1.220 199 K HN 0.587 nan 8.250 nan 0.000 0.450 200 Y N 2.154 122.451 120.300 -0.005 0.000 2.296 200 Y HA 0.068 4.616 4.550 -0.003 0.000 0.343 200 Y C 0.734 176.629 175.900 -0.008 0.000 1.292 200 Y CA -0.610 57.483 58.100 -0.011 0.000 1.490 200 Y CB 0.396 38.846 38.460 -0.018 0.000 1.359 200 Y HN 0.390 nan 8.280 nan 0.000 0.599 201 L N 1.440 122.764 121.223 0.170 0.000 2.461 201 L HA 0.098 4.439 4.340 0.002 0.000 0.272 201 L C 0.414 177.333 176.870 0.081 0.000 1.197 201 L CA 0.289 55.184 54.840 0.091 0.000 0.836 201 L CB 0.410 42.510 42.059 0.067 0.000 1.105 201 L HN 0.765 nan 8.230 nan 0.000 0.477 202 S N 2.543 118.274 115.700 0.052 0.000 2.632 202 S HA 0.391 4.862 4.470 0.002 0.000 0.267 202 S C -1.921 172.692 174.600 0.021 0.000 1.276 202 S CA -1.088 57.134 58.200 0.035 0.000 0.998 202 S CB 0.767 63.984 63.200 0.028 0.000 0.953 202 S HN 0.484 nan 8.310 nan 0.000 0.547 203 P HA 0.012 nan 4.420 nan 0.000 0.218 203 P C 1.679 178.985 177.300 0.010 0.000 1.148 203 P CA 1.506 64.608 63.100 0.003 0.000 0.822 203 P CB -0.411 31.287 31.700 -0.002 0.000 0.784 204 G N -0.018 108.790 108.800 0.012 0.000 2.418 204 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 204 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 204 G C 1.417 176.328 174.900 0.020 0.000 1.158 204 G CA 0.592 45.701 45.100 0.014 0.000 0.771 204 G HN 0.287 nan 8.290 nan 0.000 0.545 205 E N -0.074 120.140 120.200 0.024 0.000 2.152 205 E HA 0.028 4.379 4.350 0.002 0.000 0.192 205 E C 2.456 179.078 176.600 0.037 0.000 0.983 205 E CA 0.244 56.663 56.400 0.032 0.000 0.818 205 E CB -0.080 29.641 29.700 0.036 0.000 0.758 205 E HN 0.460 nan 8.360 nan 0.000 0.467 206 I N 1.457 122.044 120.570 0.028 0.000 2.226 206 I HA -0.293 3.878 4.170 0.002 0.000 0.245 206 I C 2.594 178.730 176.117 0.030 0.000 1.100 206 I CA 1.171 62.484 61.300 0.023 0.000 1.374 206 I CB -0.200 37.802 38.000 0.004 0.000 1.057 206 I HN 0.048 nan 8.210 nan 0.000 0.413 207 K N 0.662 121.078 120.400 0.026 0.000 2.025 207 K HA -0.146 4.175 4.320 0.002 0.000 0.207 207 K C 2.027 178.648 176.600 0.035 0.000 1.049 207 K CA 1.925 58.228 56.287 0.028 0.000 0.933 207 K CB -0.081 32.431 32.500 0.020 0.000 0.714 207 K HN 0.173 nan 8.250 nan 0.000 0.438 208 T N 0.689 115.263 114.554 0.033 0.000 2.770 208 T HA -0.015 4.336 4.350 0.002 0.000 0.263 208 T C 1.943 176.671 174.700 0.048 0.000 1.039 208 T CA 1.221 63.342 62.100 0.034 0.000 1.142 208 T CB -0.247 68.638 68.868 0.027 0.000 0.868 208 T HN 0.409 nan 8.240 nan 0.000 0.435 209 A N 1.336 124.193 122.820 0.060 0.000 1.969 209 A HA 0.230 4.551 4.320 0.002 0.000 0.218 209 A C 2.405 180.049 177.584 0.100 0.000 1.169 209 A CA 1.388 53.478 52.037 0.089 0.000 0.635 209 A CB -1.049 18.019 19.000 0.114 0.000 0.810 209 A HN 0.502 nan 8.150 nan 0.000 0.445 210 G N -0.901 107.953 108.800 0.090 0.000 2.990 210 G HA2 0.037 3.998 3.960 0.002 0.000 0.206 210 G HA3 0.037 3.998 3.960 0.002 0.000 0.206 210 G C 1.138 176.097 174.900 0.100 0.000 1.169 210 G CA 0.607 45.777 45.100 0.116 0.000 0.819 210 G HN 0.576 nan 8.290 nan 0.000 0.517 211 K N -0.904 119.540 120.400 0.072 0.000 2.402 211 K HA 0.253 4.574 4.320 0.002 0.000 0.203 211 K C 1.017 177.638 176.600 0.036 0.000 1.077 211 K CA -0.282 56.034 56.287 0.049 0.000 1.051 211 K CB 0.516 33.038 32.500 0.037 0.000 0.907 211 K HN 0.104 nan 8.250 nan 0.000 0.554 212 L N 1.048 122.300 121.223 0.048 0.000 2.612 212 L HA 0.035 4.376 4.340 0.002 0.000 0.230 212 L C 0.401 177.279 176.870 0.013 0.000 1.140 212 L CA 0.709 55.569 54.840 0.034 0.000 0.896 212 L CB 0.387 42.480 42.059 0.057 0.000 1.065 212 L HN -0.155 nan 8.230 nan 0.000 0.447 213 V N 0.437 120.358 119.914 0.011 0.000 2.248 213 V HA 0.222 4.343 4.120 0.002 0.000 0.309 213 V C 1.399 177.414 176.094 -0.131 0.000 1.722 213 V CA 0.460 62.728 62.300 -0.054 0.000 1.693 213 V CB -1.032 30.796 31.823 0.009 0.000 1.470 213 V HN 0.428 nan 8.190 nan 0.000 0.518 214 G N 1.485 110.216 108.800 -0.115 0.000 2.992 214 G HA2 0.287 4.248 3.960 0.002 0.000 0.195 214 G HA3 0.287 4.248 3.960 0.002 0.000 0.195 214 G C 1.442 176.248 174.900 -0.158 0.000 2.032 214 G CA 0.417 45.448 45.100 -0.115 0.000 0.831 214 G HN 0.551 nan 8.290 nan 0.000 0.647 215 A N -0.204 122.547 122.820 -0.116 0.000 2.186 215 A HA -0.043 4.278 4.320 0.002 0.000 0.219 215 A C 2.219 179.710 177.584 -0.155 0.000 1.159 215 A CA 1.892 53.861 52.037 -0.113 0.000 0.680 215 A CB -0.476 18.481 19.000 -0.072 0.000 0.787 215 A HN 0.576 nan 8.150 nan 0.000 0.467 216 Q N -0.504 119.169 119.800 -0.211 0.000 2.084 216 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 216 Q C 1.847 177.552 176.000 -0.491 0.000 0.978 216 Q CA 1.279 56.917 55.803 -0.274 0.000 0.844 216 Q CB -0.312 28.267 28.738 -0.266 0.000 0.898 216 Q HN 0.640 nan 8.270 nan 0.000 0.426 217 I N 1.724 121.882 120.570 -0.687 0.000 2.118 217 I HA -0.303 3.868 4.170 0.002 0.000 0.241 217 I C 1.715 177.729 176.117 -0.171 0.000 1.070 217 I CA 1.642 62.557 61.300 -0.642 0.000 1.327 217 I CB -1.220 36.541 38.000 -0.398 0.000 1.034 217 I HN 0.255 nan 8.210 nan 0.000 0.405 218 D N 0.012 120.337 120.400 -0.124 0.000 2.178 218 D HA -0.162 4.479 4.640 0.002 0.000 0.202 218 D C 2.267 178.585 176.300 0.030 0.000 0.974 218 D CA 0.727 54.723 54.000 -0.006 0.000 0.841 218 D CB -0.219 40.557 40.800 -0.040 0.000 0.953 218 D HN 0.347 nan 8.370 nan 0.000 0.478 219 R N 0.824 121.294 120.500 -0.050 0.000 2.081 219 R HA -0.103 4.238 4.340 0.002 0.000 0.235 219 R C 2.299 178.511 176.300 -0.146 0.000 1.131 219 R CA 1.641 57.699 56.100 -0.070 0.000 0.960 219 R CB -0.457 29.792 30.300 -0.086 0.000 0.856 219 R HN 0.149 nan 8.270 nan 0.000 0.436 220 G N 0.666 109.356 108.800 -0.182 0.000 2.421 220 G HA2 -0.303 3.658 3.960 0.002 0.000 0.216 220 G HA3 -0.303 3.658 3.960 0.002 0.000 0.216 220 G C 1.305 175.772 174.900 -0.722 0.000 1.171 220 G CA 0.559 45.247 45.100 -0.688 0.000 0.775 220 G HN 0.543 nan 8.290 nan 0.000 0.543 221 W N 1.894 123.066 121.300 -0.213 0.000 2.338 221 W HA -0.129 4.531 4.660 0.001 0.000 0.304 221 W C 1.964 178.479 176.519 -0.007 0.000 1.212 221 W CA 1.517 58.897 57.345 0.058 0.000 1.264 221 W CB -0.201 29.322 29.460 0.104 0.000 1.142 221 W HN 0.189 nan 8.180 nan 0.000 0.512 222 N N -0.317 118.453 118.700 0.117 0.000 2.188 222 N HA -0.200 4.541 4.740 0.002 0.000 0.184 222 N C 1.459 176.927 175.510 -0.071 0.000 1.018 222 N CA 1.884 54.954 53.050 0.034 0.000 0.858 222 N CB -1.123 37.404 38.487 0.067 0.000 0.989 222 N HN 0.323 nan 8.380 nan 0.000 0.426 223 H N 0.247 119.146 119.070 -0.286 0.000 2.270 223 H HA -0.088 4.468 4.556 0.001 0.000 0.299 223 H C 1.558 176.726 175.328 -0.267 0.000 1.077 223 H CA 1.801 57.648 56.048 -0.334 0.000 1.294 223 H CB -0.269 29.173 29.762 -0.533 0.000 1.371 223 H HN 0.217 nan 8.280 nan 0.000 0.491 224 W N 0.423 121.593 121.300 -0.218 0.000 2.374 224 W HA -0.060 4.601 4.660 0.002 0.000 0.288 224 W C 2.639 178.945 176.519 -0.355 0.000 1.218 224 W CA 1.142 58.281 57.345 -0.344 0.000 1.245 224 W CB -1.142 28.127 29.460 -0.319 0.000 1.126 224 W HN 0.240 nan 8.180 nan 0.000 0.545 225 S N 0.064 115.637 115.700 -0.213 0.000 2.368 225 S HA -0.218 4.253 4.470 0.002 0.000 0.224 225 S C 1.796 176.306 174.600 -0.149 0.000 1.029 225 S CA 1.729 59.775 58.200 -0.257 0.000 0.988 225 S CB -0.331 62.677 63.200 -0.320 0.000 0.838 225 S HN 0.178 nan 8.310 nan 0.000 0.462 226 Q N 1.759 121.478 119.800 -0.135 0.000 2.084 226 Q HA 0.008 4.349 4.340 0.002 0.000 0.202 226 Q C 1.985 177.915 176.000 -0.117 0.000 0.978 226 Q CA 1.573 57.315 55.803 -0.101 0.000 0.844 226 Q CB -0.298 28.391 28.738 -0.081 0.000 0.898 226 Q HN 0.401 nan 8.270 nan 0.000 0.426 227 R N -0.550 119.846 120.500 -0.173 0.000 2.120 227 R HA -0.065 4.276 4.340 0.002 0.000 0.234 227 R C 2.316 178.562 176.300 -0.090 0.000 1.123 227 R CA 1.316 57.328 56.100 -0.145 0.000 0.975 227 R CB -0.326 29.870 30.300 -0.173 0.000 0.866 227 R HN 0.308 nan 8.270 nan 0.000 0.446 228 L N 0.062 121.231 121.223 -0.091 0.000 2.056 228 L HA -0.160 4.181 4.340 0.002 0.000 0.207 228 L C 2.459 179.295 176.870 -0.057 0.000 1.078 228 L CA 1.372 56.167 54.840 -0.075 0.000 0.749 228 L CB -0.288 41.717 42.059 -0.091 0.000 0.901 228 L HN 0.180 nan 8.230 nan 0.000 0.433 229 R N -0.315 120.151 120.500 -0.056 0.000 2.075 229 R HA -0.161 4.180 4.340 0.002 0.000 0.232 229 R C 2.239 178.520 176.300 -0.032 0.000 1.126 229 R CA 1.190 57.267 56.100 -0.038 0.000 0.963 229 R CB -0.340 29.940 30.300 -0.033 0.000 0.858 229 R HN 0.506 nan 8.270 nan 0.000 0.435 230 Q N 0.262 120.038 119.800 -0.039 0.000 2.135 230 Q HA -0.100 4.241 4.340 0.002 0.000 0.204 230 Q C 1.895 177.880 176.000 -0.026 0.000 0.981 230 Q CA 1.580 57.365 55.803 -0.030 0.000 0.856 230 Q CB -0.084 28.632 28.738 -0.036 0.000 0.902 230 Q HN 0.346 nan 8.270 nan 0.000 0.425 231 A N 0.117 122.918 122.820 -0.031 0.000 2.251 231 A HA 0.301 4.622 4.320 0.002 0.000 0.209 231 A C 1.474 179.044 177.584 -0.023 0.000 1.187 231 A CA 0.665 52.686 52.037 -0.026 0.000 0.823 231 A CB -0.250 18.731 19.000 -0.031 0.000 0.846 231 A HN 0.456 nan 8.150 nan 0.000 0.486 232 G N -0.764 108.023 108.800 -0.023 0.000 2.179 232 G HA2 -0.236 3.725 3.960 0.002 0.000 0.257 232 G HA3 -0.236 3.725 3.960 0.002 0.000 0.257 232 G C 0.403 175.292 174.900 -0.019 0.000 1.010 232 G CA 0.474 45.563 45.100 -0.018 0.000 0.736 232 G HN 0.532 nan 8.290 nan 0.000 0.513 233 L N -0.178 121.029 121.223 -0.025 0.000 2.737 233 L HA 0.528 4.869 4.340 0.002 0.000 0.236 233 L C 1.510 178.366 176.870 -0.023 0.000 1.219 233 L CA 0.367 55.192 54.840 -0.026 0.000 1.021 233 L CB -0.757 41.281 42.059 -0.035 0.000 1.291 233 L HN 1.291 nan 8.230 nan 0.000 0.470 234 A N 0.000 122.809 122.820 -0.018 0.000 2.254 234 A HA 0.000 4.321 4.320 0.002 0.000 0.244 234 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 234 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486