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 2e10_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMXXXXXX DATA SEQUENCE XXXXSPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYXXX SLRFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 L N 1.624 122.848 121.223 0.000 0.000 2.313 2 L HA 0.406 4.745 4.340 -0.001 0.000 0.214 2 L C 1.443 178.334 176.870 0.034 0.000 1.119 2 L CA 1.060 55.910 54.840 0.016 0.000 0.809 2 L CB -0.487 41.594 42.059 0.036 0.000 0.933 2 L HN 0.869 nan 8.230 nan 0.000 0.449 3 G N 1.349 110.167 108.800 0.029 0.000 2.305 3 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.287 3 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.287 3 G C 0.192 175.116 174.900 0.039 0.000 1.036 3 G CA -0.095 45.022 45.100 0.030 0.000 0.887 3 G HN 0.238 nan 8.290 nan 0.000 0.505 4 L N -0.613 120.642 121.223 0.053 0.000 2.456 4 L HA 0.273 4.612 4.340 -0.001 0.000 0.272 4 L C 1.261 178.154 176.870 0.038 0.000 1.189 4 L CA -0.122 54.751 54.840 0.055 0.000 0.846 4 L CB 0.609 42.714 42.059 0.077 0.000 1.111 4 L HN -0.011 nan 8.230 nan 0.000 0.475 5 K N 1.022 121.439 120.400 0.029 0.000 2.414 5 K HA 0.143 4.462 4.320 -0.001 0.000 0.204 5 K C 0.478 177.091 176.600 0.023 0.000 1.026 5 K CA -0.047 56.254 56.287 0.024 0.000 1.108 5 K CB 0.288 32.799 32.500 0.019 0.000 0.855 5 K HN 0.735 nan 8.250 nan 0.000 0.517 6 T N -1.623 112.945 114.554 0.023 0.000 2.856 6 T HA 0.156 4.505 4.350 -0.001 0.000 0.306 6 T C 1.369 176.089 174.700 0.033 0.000 1.062 6 T CA -0.240 61.874 62.100 0.023 0.000 1.083 6 T CB 1.329 70.205 68.868 0.012 0.000 0.984 6 T HN -0.100 nan 8.240 nan 0.000 0.542 7 S N 0.532 116.257 115.700 0.043 0.000 2.371 7 S HA 0.173 4.642 4.470 -0.001 0.000 0.221 7 S C 1.617 176.254 174.600 0.062 0.000 1.036 7 S CA 0.313 58.543 58.200 0.050 0.000 0.965 7 S CB -0.294 62.938 63.200 0.052 0.000 0.845 7 S HN 0.708 nan 8.310 nan 0.000 0.475 8 I N -0.029 120.590 120.570 0.082 0.000 3.623 8 I HA 0.263 4.433 4.170 -0.001 0.000 0.253 8 I C -0.199 175.946 176.117 0.047 0.000 1.144 8 I CA 0.049 61.404 61.300 0.091 0.000 1.461 8 I CB 0.197 38.307 38.000 0.185 0.000 1.575 8 I HN 0.035 nan 8.210 nan 0.000 0.445 9 I N 2.701 123.287 120.570 0.027 0.000 2.494 9 I HA 0.139 4.309 4.170 -0.001 0.000 0.289 9 I C 0.993 177.100 176.117 -0.017 0.000 1.106 9 I CA 0.724 62.004 61.300 -0.034 0.000 1.369 9 I CB 0.188 38.139 38.000 -0.082 0.000 1.410 9 I HN 0.585 nan 8.210 nan 0.000 0.523 10 G N 5.177 113.981 108.800 0.007 0.000 2.163 10 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.213 10 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.213 10 G C 1.063 176.000 174.900 0.061 0.000 0.991 10 G CA -0.251 44.877 45.100 0.046 0.000 0.653 10 G HN 0.635 nan 8.290 nan 0.000 0.518 11 R N -0.375 120.152 120.500 0.046 0.000 2.127 11 R HA 0.044 4.384 4.340 -0.001 0.000 0.238 11 R C 1.195 177.527 176.300 0.053 0.000 1.134 11 R CA 1.158 57.286 56.100 0.047 0.000 0.975 11 R CB 0.007 30.331 30.300 0.040 0.000 0.865 11 R HN 0.363 nan 8.270 nan 0.000 0.447 12 R N -0.180 120.356 120.500 0.060 0.000 2.673 12 R HA 0.446 4.785 4.340 -0.001 0.000 0.281 12 R C -1.533 174.825 176.300 0.098 0.000 0.991 12 R CA -0.648 55.493 56.100 0.069 0.000 0.896 12 R CB 2.921 33.256 30.300 0.057 0.000 1.201 12 R HN -0.159 nan 8.270 nan 0.000 0.457 13 V N 4.262 124.240 119.914 0.106 0.000 2.577 13 V HA 0.478 4.597 4.120 -0.001 0.000 0.303 13 V C -0.425 175.732 176.094 0.106 0.000 1.042 13 V CA -0.672 61.713 62.300 0.142 0.000 0.872 13 V CB 2.165 34.090 31.823 0.171 0.000 0.998 13 V HN 0.614 nan 8.190 nan 0.000 0.423 14 I N 5.246 125.896 120.570 0.133 0.000 2.354 14 I HA 0.390 4.559 4.170 -0.001 0.000 0.286 14 I C -0.945 175.232 176.117 0.100 0.000 1.007 14 I CA -0.649 60.690 61.300 0.065 0.000 1.167 14 I CB 1.151 39.216 38.000 0.108 0.000 1.320 14 I HN 0.685 nan 8.210 nan 0.000 0.458 15 Y N 7.813 128.032 120.300 -0.136 0.000 2.342 15 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 15 Y C -1.566 174.202 175.900 -0.220 0.000 1.067 15 Y CA -0.693 57.358 58.100 -0.080 0.000 1.128 15 Y CB 0.989 39.374 38.460 -0.125 0.000 1.200 15 Y HN 0.301 nan 8.280 nan 0.000 0.464 16 F N 4.137 123.484 119.950 -1.005 0.000 2.540 16 F HA 0.354 4.880 4.527 -0.001 0.000 0.317 16 F C 0.956 176.133 175.800 -1.039 0.000 1.104 16 F CA -0.769 56.708 58.000 -0.872 0.000 0.913 16 F CB 2.313 41.020 39.000 -0.489 0.000 1.170 16 F HN 0.593 nan 8.300 nan 0.000 0.450 17 Q N 1.042 120.519 119.800 -0.539 0.000 2.124 17 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 17 Q C -0.129 175.813 176.000 -0.098 0.000 0.977 17 Q CA 1.483 57.148 55.803 -0.229 0.000 0.850 17 Q CB 0.244 28.946 28.738 -0.061 0.000 0.901 17 Q HN 0.779 nan 8.270 nan 0.000 0.429 18 E N -0.919 119.240 120.200 -0.070 0.000 2.372 18 E HA 0.639 4.988 4.350 -0.001 0.000 0.279 18 E C -1.456 175.088 176.600 -0.094 0.000 0.946 18 E CA -0.610 55.752 56.400 -0.064 0.000 0.769 18 E CB 1.779 31.451 29.700 -0.047 0.000 1.230 18 E HN 0.067 nan 8.360 nan 0.000 0.442 19 I N 1.448 121.907 120.570 -0.185 0.000 3.004 19 I HA 0.273 4.443 4.170 -0.001 0.000 0.305 19 I C 0.803 176.784 176.117 -0.227 0.000 1.312 19 I CA -0.498 60.618 61.300 -0.307 0.000 0.992 19 I CB 2.503 40.102 38.000 -0.669 0.000 1.282 19 I HN 0.945 nan 8.210 nan 0.000 0.449 20 T N 0.680 115.117 114.554 -0.195 0.000 2.732 20 T HA 0.024 4.373 4.350 -0.001 0.000 0.261 20 T C 0.660 175.265 174.700 -0.159 0.000 1.040 20 T CA 0.929 62.943 62.100 -0.142 0.000 1.145 20 T CB -0.160 68.652 68.868 -0.094 0.000 0.866 20 T HN 0.502 nan 8.240 nan 0.000 0.427 21 S N 0.219 115.821 115.700 -0.164 0.000 2.592 21 S HA 0.427 4.896 4.470 -0.001 0.000 0.275 21 S C 0.830 175.350 174.600 -0.132 0.000 1.169 21 S CA -0.004 58.113 58.200 -0.138 0.000 0.958 21 S CB 1.505 64.650 63.200 -0.091 0.000 1.095 21 S HN 0.509 nan 8.310 nan 0.000 0.471 22 T N 2.877 117.360 114.554 -0.119 0.000 2.867 22 T HA -0.064 4.285 4.350 -0.001 0.000 0.268 22 T C 1.434 176.140 174.700 0.010 0.000 1.057 22 T CA 1.504 63.556 62.100 -0.079 0.000 1.136 22 T CB -0.593 68.265 68.868 -0.017 0.000 0.874 22 T HN 0.527 nan 8.240 nan 0.000 0.466 23 N N 1.231 119.927 118.700 -0.007 0.000 2.142 23 N HA -0.043 4.697 4.740 -0.001 0.000 0.186 23 N C 2.061 177.568 175.510 -0.006 0.000 1.023 23 N CA 1.091 54.138 53.050 -0.005 0.000 0.852 23 N CB -0.240 38.233 38.487 -0.023 0.000 0.998 23 N HN 0.391 nan 8.380 nan 0.000 0.424 24 E N -0.176 120.017 120.200 -0.011 0.000 2.077 24 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 24 E C 1.759 178.364 176.600 0.007 0.000 0.989 24 E CA 0.553 56.946 56.400 -0.013 0.000 0.800 24 E CB -0.473 29.215 29.700 -0.020 0.000 0.746 24 E HN 0.387 nan 8.360 nan 0.000 0.452 25 F N 1.463 121.350 119.950 -0.107 0.000 2.134 25 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 25 F C 2.231 178.008 175.800 -0.037 0.000 1.097 25 F CA 1.480 59.428 58.000 -0.086 0.000 1.264 25 F CB -0.237 38.658 39.000 -0.174 0.000 1.001 25 F HN -0.012 nan 8.300 nan 0.000 0.479 26 A N 0.153 123.009 122.820 0.060 0.000 1.933 26 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 26 A C 2.237 179.760 177.584 -0.101 0.000 1.175 26 A CA 1.720 53.749 52.037 -0.013 0.000 0.628 26 A CB -0.579 18.444 19.000 0.039 0.000 0.814 26 A HN 0.455 nan 8.150 nan 0.000 0.444 27 K N -0.662 119.688 120.400 -0.085 0.000 2.062 27 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 27 K C 1.909 178.447 176.600 -0.103 0.000 1.051 27 K CA 1.656 57.895 56.287 -0.081 0.000 0.941 27 K CB -0.283 32.183 32.500 -0.058 0.000 0.719 27 K HN 0.672 nan 8.250 nan 0.000 0.440 28 T N -1.661 112.807 114.554 -0.145 0.000 3.129 28 T HA 0.117 4.466 4.350 -0.001 0.000 0.251 28 T C 0.560 175.137 174.700 -0.204 0.000 1.117 28 T CA -0.376 61.637 62.100 -0.146 0.000 1.034 28 T CB 0.204 68.998 68.868 -0.123 0.000 0.968 28 T HN -0.171 nan 8.240 nan 0.000 0.526 29 S N 0.833 116.350 115.700 -0.306 0.000 2.503 29 S HA 0.485 4.954 4.470 -0.001 0.000 0.301 29 S C -1.276 173.240 174.600 -0.141 0.000 1.087 29 S CA -0.857 57.157 58.200 -0.310 0.000 1.042 29 S CB 1.040 63.814 63.200 -0.710 0.000 1.043 29 S HN 0.404 nan 8.310 nan 0.000 0.489 30 Y N 3.675 123.904 120.300 -0.118 0.000 2.496 30 Y HA 0.514 5.063 4.550 -0.001 0.000 0.334 30 Y C -0.940 174.938 175.900 -0.037 0.000 1.080 30 Y CA -0.134 57.930 58.100 -0.061 0.000 1.355 30 Y CB -0.086 38.353 38.460 -0.036 0.000 1.193 30 Y HN 0.495 nan 8.280 nan 0.000 0.523 31 L N 6.344 127.141 121.223 -0.709 0.000 2.445 31 L HA 0.348 4.687 4.340 -0.001 0.000 0.262 31 L C -0.547 175.992 176.870 -0.553 0.000 0.974 31 L CA -1.233 53.333 54.840 -0.456 0.000 0.822 31 L CB 2.269 44.218 42.059 -0.182 0.000 1.339 31 L HN 0.637 nan 8.230 nan 0.000 0.409 32 E N 1.801 121.803 120.200 -0.330 0.000 2.408 32 E HA 0.080 4.429 4.350 -0.001 0.000 0.259 32 E C -0.300 176.227 176.600 -0.122 0.000 1.110 32 E CA -0.601 55.680 56.400 -0.198 0.000 0.929 32 E CB 1.167 30.835 29.700 -0.054 0.000 0.971 32 E HN 0.584 nan 8.360 nan 0.000 0.438 33 E N 0.942 121.101 120.200 -0.069 0.000 2.452 33 E HA 0.059 4.408 4.350 -0.001 0.000 0.261 33 E C 0.620 177.204 176.600 -0.027 0.000 0.987 33 E CA 1.076 57.453 56.400 -0.038 0.000 0.926 33 E CB 0.005 29.721 29.700 0.027 0.000 0.934 33 E HN 0.829 nan 8.360 nan 0.000 0.452 34 G N 3.127 111.889 108.800 -0.063 0.000 2.195 34 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.246 34 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.246 34 G C 0.318 175.202 174.900 -0.026 0.000 0.984 34 G CA 0.222 45.290 45.100 -0.054 0.000 0.633 34 G HN 0.638 nan 8.290 nan 0.000 0.525 35 T N 1.327 115.870 114.554 -0.019 0.000 2.888 35 T HA 0.445 4.794 4.350 -0.001 0.000 0.301 35 T C 0.420 175.149 174.700 0.048 0.000 1.001 35 T CA 0.307 62.422 62.100 0.025 0.000 1.147 35 T CB 2.090 70.971 68.868 0.023 0.000 0.931 35 T HN 0.521 nan 8.240 nan 0.000 0.541 36 V N 5.325 125.300 119.914 0.102 0.000 2.398 36 V HA 0.398 4.517 4.120 -0.001 0.000 0.286 36 V C -0.080 176.133 176.094 0.198 0.000 1.026 36 V CA -0.935 61.451 62.300 0.142 0.000 0.868 36 V CB 1.473 33.418 31.823 0.204 0.000 0.982 36 V HN 0.695 nan 8.190 nan 0.000 0.443 37 I N 5.424 126.112 120.570 0.197 0.000 2.339 37 I HA 0.543 4.712 4.170 -0.001 0.000 0.290 37 I C -0.193 176.046 176.117 0.204 0.000 0.994 37 I CA -0.341 61.097 61.300 0.231 0.000 1.191 37 I CB 1.473 39.609 38.000 0.227 0.000 1.343 37 I HN 0.386 nan 8.210 nan 0.000 0.458 38 V N 5.941 125.995 119.914 0.233 0.000 2.841 38 V HA 0.935 5.054 4.120 -0.001 0.000 0.310 38 V C -0.949 175.263 176.094 0.195 0.000 1.090 38 V CA -0.295 62.133 62.300 0.213 0.000 0.930 38 V CB 2.104 34.051 31.823 0.207 0.000 1.014 38 V HN 0.913 nan 8.190 nan 0.000 0.425 39 A N 3.600 126.523 122.820 0.172 0.000 2.515 39 A HA 0.650 4.969 4.320 -0.001 0.000 0.298 39 A C 0.168 177.892 177.584 0.233 0.000 1.059 39 A CA -0.391 51.707 52.037 0.102 0.000 0.698 39 A CB 1.617 20.603 19.000 -0.024 0.000 1.289 39 A HN 0.784 nan 8.150 nan 0.000 0.404 40 D N 0.541 121.047 120.400 0.176 0.000 2.178 40 D HA -0.032 4.607 4.640 -0.001 0.000 0.201 40 D C 0.415 176.911 176.300 0.326 0.000 0.980 40 D CA 1.937 56.085 54.000 0.246 0.000 0.842 40 D CB 0.136 41.049 40.800 0.187 0.000 0.948 40 D HN 0.690 nan 8.370 nan 0.000 0.472 41 K N -0.729 119.776 120.400 0.176 0.000 2.568 41 K HA 0.427 4.746 4.320 -0.001 0.000 0.273 41 K C -1.217 175.287 176.600 -0.160 0.000 0.951 41 K CA -0.860 55.432 56.287 0.008 0.000 0.854 41 K CB 1.707 34.206 32.500 -0.001 0.000 1.424 41 K HN -0.267 nan 8.250 nan 0.000 0.427 42 Q N 0.991 120.575 119.800 -0.362 0.000 2.312 42 Q HA 0.226 4.565 4.340 -0.001 0.000 0.263 42 Q C 0.231 176.076 176.000 -0.258 0.000 0.995 42 Q CA -0.653 54.964 55.803 -0.310 0.000 0.853 42 Q CB 2.175 30.684 28.738 -0.381 0.000 1.300 42 Q HN 0.886 nan 8.270 nan 0.000 0.448 43 T N -1.041 113.402 114.554 -0.185 0.000 3.067 43 T HA 0.215 4.564 4.350 -0.001 0.000 0.257 43 T C 0.807 175.425 174.700 -0.136 0.000 1.105 43 T CA 0.601 62.616 62.100 -0.142 0.000 1.104 43 T CB 0.344 69.150 68.868 -0.104 0.000 0.925 43 T HN 0.400 nan 8.240 nan 0.000 0.498 56 P HA 0.216 nan 4.420 nan 0.000 0.276 56 P C -0.176 177.316 177.300 0.321 0.000 1.261 56 P CA -0.324 62.830 63.100 0.089 0.000 0.800 56 P CB 0.688 32.441 31.700 0.088 0.000 1.066 57 E N -0.523 119.798 120.200 0.202 0.000 2.452 57 E HA 0.204 4.553 4.350 -0.001 0.000 0.261 57 E C 0.906 177.615 176.600 0.182 0.000 0.987 57 E CA 0.919 57.441 56.400 0.204 0.000 0.926 57 E CB -0.505 29.264 29.700 0.115 0.000 0.934 57 E HN 0.778 nan 8.360 nan 0.000 0.452 58 G N 2.562 111.442 108.800 0.134 0.000 2.278 58 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.210 58 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.210 58 G C 0.368 175.226 174.900 -0.069 0.000 1.000 58 G CA -0.167 44.958 45.100 0.040 0.000 0.635 58 G HN 0.876 nan 8.290 nan 0.000 0.495 59 G N -0.541 108.194 108.800 -0.109 0.000 2.511 59 G HA2 0.677 4.636 3.960 -0.001 0.000 0.316 59 G HA3 0.677 4.636 3.960 -0.001 0.000 0.316 59 G C -0.741 173.481 174.900 -1.130 0.000 1.210 59 G CA -0.511 44.156 45.100 -0.722 0.000 0.969 59 G HN 0.901 nan 8.290 nan 0.000 0.492 60 L N 0.449 120.953 121.223 -1.198 0.000 2.276 60 L HA 0.604 4.943 4.340 -0.001 0.000 0.286 60 L C -1.419 174.988 176.870 -0.771 0.000 1.024 60 L CA -1.146 53.260 54.840 -0.723 0.000 0.826 60 L CB 0.328 42.179 42.059 -0.346 0.000 1.211 60 L HN 0.507 nan 8.230 nan 0.000 0.422 61 W N 7.645 128.971 121.300 0.044 0.000 2.362 61 W HA 0.622 5.281 4.660 -0.001 0.000 0.316 61 W C -0.922 175.623 176.519 0.042 0.000 1.024 61 W CA -0.910 56.447 57.345 0.021 0.000 1.270 61 W CB 1.066 30.522 29.460 -0.008 0.000 1.273 61 W HN 0.396 nan 8.180 nan 0.000 0.424 62 L N 0.484 121.838 121.223 0.219 0.000 2.491 62 L HA 0.946 5.285 4.340 -0.001 0.000 0.254 62 L C -0.446 176.489 176.870 0.108 0.000 1.048 62 L CA -1.096 53.845 54.840 0.169 0.000 0.855 62 L CB 1.922 44.099 42.059 0.197 0.000 1.466 62 L HN 0.045 nan 8.230 nan 0.000 0.409 63 S N 0.602 116.357 115.700 0.092 0.000 2.549 63 S HA 0.853 5.322 4.470 -0.001 0.000 0.280 63 S C -0.874 173.747 174.600 0.035 0.000 1.109 63 S CA -0.419 57.808 58.200 0.046 0.000 0.905 63 S CB 1.550 64.776 63.200 0.045 0.000 1.081 63 S HN 0.589 nan 8.310 nan 0.000 0.477 64 I N 1.877 122.434 120.570 -0.021 0.000 2.465 64 I HA 0.409 4.578 4.170 -0.001 0.000 0.291 64 I C -0.803 175.260 176.117 -0.089 0.000 1.014 64 I CA -1.041 60.224 61.300 -0.058 0.000 1.093 64 I CB 1.929 39.858 38.000 -0.118 0.000 1.267 64 I HN 0.256 nan 8.210 nan 0.000 0.431 65 V N 7.269 127.134 119.914 -0.082 0.000 2.432 65 V HA 0.396 4.515 4.120 -0.001 0.000 0.271 65 V C 0.087 176.099 176.094 -0.138 0.000 1.046 65 V CA -0.139 62.103 62.300 -0.096 0.000 0.945 65 V CB 0.955 32.725 31.823 -0.087 0.000 0.992 65 V HN 0.452 nan 8.190 nan 0.000 0.471 66 L N 3.724 124.869 121.223 -0.131 0.000 2.371 66 L HA 0.644 4.984 4.340 -0.001 0.000 0.262 66 L C 0.066 176.933 176.870 -0.005 0.000 1.006 66 L CA -0.364 54.398 54.840 -0.130 0.000 0.818 66 L CB 2.331 44.245 42.059 -0.242 0.000 1.354 66 L HN 0.527 nan 8.230 nan 0.000 0.415 67 S N 1.776 117.530 115.700 0.091 0.000 2.512 67 S HA 0.302 4.771 4.470 -0.001 0.000 0.161 67 S C -2.555 172.146 174.600 0.170 0.000 1.383 67 S CA -0.865 57.396 58.200 0.101 0.000 1.248 67 S CB 0.372 63.611 63.200 0.066 0.000 1.488 67 S HN 0.376 nan 8.310 nan 0.000 0.382 68 P HA 0.172 nan 4.420 nan 0.000 0.266 68 P C -0.757 176.623 177.300 0.133 0.000 1.215 68 P CA -0.267 62.988 63.100 0.259 0.000 0.763 68 P CB 0.497 32.449 31.700 0.419 0.000 0.806 69 K N 3.655 124.096 120.400 0.068 0.000 2.307 69 K HA 0.260 4.579 4.320 -0.001 0.000 0.240 69 K C 0.361 176.951 176.600 -0.017 0.000 1.214 69 K CA -0.403 55.900 56.287 0.026 0.000 1.149 69 K CB -0.264 32.243 32.500 0.013 0.000 1.668 69 K HN 0.377 nan 8.250 nan 0.000 0.314 70 V N -1.319 118.591 119.914 -0.007 0.000 3.141 70 V HA 0.671 4.791 4.120 -0.001 0.000 0.312 70 V C -2.613 173.465 176.094 -0.027 0.000 1.157 70 V CA -2.784 59.476 62.300 -0.066 0.000 1.041 70 V CB 1.537 33.273 31.823 -0.144 0.000 1.071 70 V HN 0.151 nan 8.190 nan 0.000 0.441 71 P HA 0.159 nan 4.420 nan 0.000 0.267 71 P C 0.392 177.698 177.300 0.009 0.000 1.200 71 P CA 0.146 63.233 63.100 -0.022 0.000 0.772 71 P CB 0.539 32.213 31.700 -0.044 0.000 0.855 72 Q N 3.583 123.397 119.800 0.023 0.000 2.197 72 Q HA -0.255 4.084 4.340 -0.001 0.000 0.207 72 Q C 1.673 177.705 176.000 0.053 0.000 0.984 72 Q CA 2.195 58.023 55.803 0.042 0.000 0.869 72 Q CB -0.466 28.298 28.738 0.043 0.000 0.906 72 Q HN 0.523 nan 8.270 nan 0.000 0.426 73 K N -1.060 119.363 120.400 0.039 0.000 2.283 73 K HA -0.118 4.201 4.320 -0.001 0.000 0.202 73 K C 0.834 177.437 176.600 0.006 0.000 1.048 73 K CA 1.502 57.806 56.287 0.029 0.000 0.948 73 K CB 0.021 32.495 32.500 -0.043 0.000 0.742 73 K HN 0.162 nan 8.250 nan 0.000 0.458 74 D N 1.244 121.660 120.400 0.027 0.000 2.333 74 D HA 0.039 4.679 4.640 -0.001 0.000 0.208 74 D C 1.961 178.407 176.300 0.244 0.000 0.984 74 D CA 0.365 54.432 54.000 0.111 0.000 0.873 74 D CB 0.105 40.922 40.800 0.030 0.000 0.935 74 D HN 0.193 nan 8.370 nan 0.000 0.521 75 L N 0.972 122.294 121.223 0.166 0.000 2.129 75 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 75 L C -0.526 176.378 176.870 0.057 0.000 1.087 75 L CA 1.303 56.225 54.840 0.137 0.000 0.757 75 L CB -1.622 40.485 42.059 0.080 0.000 0.896 75 L HN 0.001 nan 8.230 nan 0.000 0.434 76 P HA -0.120 nan 4.420 nan 0.000 0.234 76 P C 0.966 178.179 177.300 -0.144 0.000 1.167 76 P CA 1.099 64.179 63.100 -0.034 0.000 0.763 76 P CB 0.021 31.749 31.700 0.048 0.000 0.835 77 K N -0.990 119.396 120.400 -0.023 0.000 2.426 77 K HA 0.089 4.408 4.320 -0.001 0.000 0.193 77 K C 1.528 177.984 176.600 -0.239 0.000 1.028 77 K CA 0.163 56.439 56.287 -0.018 0.000 1.047 77 K CB -0.136 32.572 32.500 0.347 0.000 0.821 77 K HN 0.080 nan 8.250 nan 0.000 0.513 78 I N 0.932 121.322 120.570 -0.299 0.000 2.264 78 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 78 I C 2.280 178.225 176.117 -0.287 0.000 1.111 78 I CA 1.199 62.296 61.300 -0.340 0.000 1.382 78 I CB -0.967 36.893 38.000 -0.233 0.000 1.060 78 I HN 0.002 nan 8.210 nan 0.000 0.418 79 V N 1.025 120.719 119.914 -0.366 0.000 2.392 79 V HA -0.296 3.823 4.120 -0.001 0.000 0.249 79 V C 2.435 178.401 176.094 -0.214 0.000 1.059 79 V CA 1.844 63.938 62.300 -0.343 0.000 1.051 79 V CB -0.494 31.040 31.823 -0.481 0.000 0.658 79 V HN 0.169 nan 8.190 nan 0.000 0.455 80 F N -0.082 119.814 119.950 -0.090 0.000 2.234 80 F HA -0.010 4.516 4.527 -0.002 0.000 0.299 80 F C 2.117 177.879 175.800 -0.063 0.000 1.087 80 F CA 1.042 59.011 58.000 -0.052 0.000 1.340 80 F CB -0.970 38.028 39.000 -0.004 0.000 1.031 80 F HN 0.142 nan 8.300 nan 0.000 0.500 81 L N -0.449 120.799 121.223 0.043 0.000 2.046 81 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 81 L C 2.768 179.631 176.870 -0.012 0.000 1.077 81 L CA 1.492 56.323 54.840 -0.016 0.000 0.747 81 L CB -1.456 40.528 42.059 -0.125 0.000 0.896 81 L HN 0.258 nan 8.230 nan 0.000 0.432 82 G N -0.458 108.317 108.800 -0.041 0.000 2.421 82 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 82 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 82 G C 1.784 176.681 174.900 -0.006 0.000 1.171 82 G CA 0.801 45.877 45.100 -0.040 0.000 0.775 82 G HN 0.457 nan 8.290 nan 0.000 0.543 83 A N 0.109 122.947 122.820 0.028 0.000 1.877 83 A HA 0.059 4.378 4.320 -0.001 0.000 0.216 83 A C 2.602 180.214 177.584 0.046 0.000 1.186 83 A CA 1.916 53.983 52.037 0.051 0.000 0.620 83 A CB -0.710 18.355 19.000 0.109 0.000 0.822 83 A HN 0.266 nan 8.150 nan 0.000 0.443 84 V N -0.061 119.889 119.914 0.060 0.000 2.427 84 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 84 V C 2.794 178.903 176.094 0.024 0.000 1.051 84 V CA 1.826 64.152 62.300 0.043 0.000 1.048 84 V CB -1.399 30.455 31.823 0.052 0.000 0.666 84 V HN 0.624 nan 8.190 nan 0.000 0.456 85 G N -0.191 108.617 108.800 0.014 0.000 2.440 85 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 85 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 85 G C 1.673 176.567 174.900 -0.009 0.000 1.154 85 G CA 1.248 46.347 45.100 -0.002 0.000 0.767 85 G HN 0.383 nan 8.290 nan 0.000 0.552 86 V N 0.439 120.345 119.914 -0.014 0.000 2.295 86 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 86 V C 3.037 179.125 176.094 -0.009 0.000 1.049 86 V CA 1.470 63.756 62.300 -0.023 0.000 1.024 86 V CB -0.374 31.433 31.823 -0.026 0.000 0.648 86 V HN 0.247 nan 8.190 nan 0.000 0.447 87 V N 0.013 119.930 119.914 0.005 0.000 2.332 87 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 87 V C 2.419 178.525 176.094 0.020 0.000 1.055 87 V CA 2.219 64.525 62.300 0.010 0.000 1.038 87 V CB -0.683 31.148 31.823 0.014 0.000 0.651 87 V HN 0.645 nan 8.190 nan 0.000 0.450 88 E N -0.389 119.824 120.200 0.022 0.000 2.077 88 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 88 E C 2.299 178.931 176.600 0.054 0.000 0.989 88 E CA 1.742 58.161 56.400 0.031 0.000 0.800 88 E CB -0.312 29.403 29.700 0.025 0.000 0.746 88 E HN 0.553 nan 8.360 nan 0.000 0.452 89 T N 1.611 116.196 114.554 0.052 0.000 2.777 89 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 89 T C 1.962 176.762 174.700 0.167 0.000 1.040 89 T CA 0.749 62.911 62.100 0.104 0.000 1.141 89 T CB -0.178 68.708 68.868 0.029 0.000 0.868 89 T HN 0.073 nan 8.240 nan 0.000 0.444 90 L N 0.735 122.000 121.223 0.070 0.000 2.042 90 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 90 L C 2.673 179.623 176.870 0.133 0.000 1.076 90 L CA 1.432 56.316 54.840 0.072 0.000 0.749 90 L CB -0.471 41.596 42.059 0.012 0.000 0.893 90 L HN 0.224 nan 8.230 nan 0.000 0.432 91 K N 0.478 120.933 120.400 0.092 0.000 2.097 91 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 91 K C 1.878 178.525 176.600 0.078 0.000 1.049 91 K CA 1.428 57.756 56.287 0.069 0.000 0.933 91 K CB 0.044 32.567 32.500 0.039 0.000 0.717 91 K HN 0.338 nan 8.250 nan 0.000 0.442 92 E N -0.717 119.550 120.200 0.111 0.000 2.204 92 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 92 E C 0.854 177.407 176.600 -0.078 0.000 0.990 92 E CA 0.888 57.301 56.400 0.022 0.000 0.821 92 E CB 0.024 29.746 29.700 0.037 0.000 0.750 92 E HN 0.289 nan 8.360 nan 0.000 0.477 93 F N 0.071 120.013 119.950 -0.013 0.000 2.645 93 F HA 0.177 4.703 4.527 -0.002 0.000 0.300 93 F C 0.542 176.335 175.800 -0.011 0.000 1.115 93 F CA -0.060 57.932 58.000 -0.012 0.000 1.355 93 F CB 0.399 39.390 39.000 -0.015 0.000 1.026 93 F HN -0.271 nan 8.300 nan 0.000 0.536 94 S N 0.742 116.505 115.700 0.105 0.000 3.672 94 S HA -0.195 4.274 4.470 -0.001 0.000 0.319 94 S C -0.046 174.592 174.600 0.064 0.000 1.151 94 S CA 0.242 58.478 58.200 0.060 0.000 0.911 94 S CB -2.133 61.089 63.200 0.036 0.000 0.939 94 S HN 0.330 nan 8.310 nan 0.000 0.524 95 I N 1.320 121.936 120.570 0.076 0.000 2.436 95 I HA 0.336 4.506 4.170 -0.001 0.000 0.289 95 I C -0.174 175.959 176.117 0.027 0.000 1.010 95 I CA -0.656 60.671 61.300 0.046 0.000 1.098 95 I CB 1.714 39.739 38.000 0.042 0.000 1.266 95 I HN -0.005 nan 8.210 nan 0.000 0.434 96 D N 5.685 126.090 120.400 0.009 0.000 2.456 96 D HA 0.358 4.998 4.640 -0.001 0.000 0.219 96 D C 0.130 176.418 176.300 -0.021 0.000 1.126 96 D CA -0.028 53.969 54.000 -0.005 0.000 0.890 96 D CB 0.903 41.696 40.800 -0.012 0.000 1.025 96 D HN 0.632 nan 8.370 nan 0.000 0.511 97 G N 3.287 112.077 108.800 -0.017 0.000 2.389 97 G HA2 0.591 4.550 3.960 -0.001 0.000 0.317 97 G HA3 0.591 4.550 3.960 -0.001 0.000 0.317 97 G C -0.373 174.506 174.900 -0.035 0.000 1.137 97 G CA -0.790 44.294 45.100 -0.028 0.000 0.870 97 G HN 0.461 nan 8.290 nan 0.000 0.496 98 R N 0.773 121.240 120.500 -0.055 0.000 2.686 98 R HA 0.387 4.727 4.340 -0.001 0.000 0.286 98 R C -0.628 175.665 176.300 -0.012 0.000 0.969 98 R CA -0.851 55.217 56.100 -0.055 0.000 0.898 98 R CB 2.539 32.761 30.300 -0.131 0.000 1.183 98 R HN 0.415 nan 8.270 nan 0.000 0.456 99 I N 2.271 122.861 120.570 0.035 0.000 2.416 99 I HA 0.137 4.307 4.170 -0.001 0.000 0.288 99 I C 0.382 176.603 176.117 0.173 0.000 1.051 99 I CA -0.096 61.260 61.300 0.094 0.000 1.375 99 I CB 0.809 38.874 38.000 0.108 0.000 1.407 99 I HN 0.322 nan 8.210 nan 0.000 0.516 100 K N 7.487 128.013 120.400 0.211 0.000 2.268 100 K HA 0.112 4.431 4.320 -0.001 0.000 0.276 100 K C -0.637 176.127 176.600 0.273 0.000 1.080 100 K CA -0.654 55.831 56.287 0.331 0.000 0.910 100 K CB 0.585 33.292 32.500 0.344 0.000 1.163 100 K HN 0.542 nan 8.250 nan 0.000 0.465 101 W N 7.954 129.335 121.300 0.134 0.000 2.391 101 W HA -0.036 4.623 4.660 -0.001 0.000 0.339 101 W C -1.765 174.813 176.519 0.097 0.000 1.252 101 W CA -0.793 56.634 57.345 0.138 0.000 1.304 101 W CB 0.881 30.413 29.460 0.119 0.000 1.179 101 W HN 0.549 nan 8.180 nan 0.000 0.567 102 P HA 0.036 nan 4.420 nan 0.000 0.289 102 P C 0.017 177.176 177.300 -0.235 0.000 1.303 102 P CA 0.575 63.213 63.100 -0.771 0.000 0.946 102 P CB 0.608 31.345 31.700 -1.606 0.000 1.454 103 N N -0.887 117.710 118.700 -0.172 0.000 2.143 103 N HA 0.085 4.824 4.740 -0.001 0.000 0.229 103 N C -0.621 174.877 175.510 -0.019 0.000 1.294 103 N CA -0.096 52.898 53.050 -0.094 0.000 0.883 103 N CB 0.200 38.600 38.487 -0.145 0.000 1.148 103 N HN -0.136 nan 8.380 nan 0.000 0.511 104 D N 0.580 120.993 120.400 0.021 0.000 2.269 104 D HA 0.437 5.076 4.640 -0.001 0.000 0.244 104 D C -0.548 175.792 176.300 0.066 0.000 0.992 104 D CA -0.449 53.580 54.000 0.048 0.000 0.894 104 D CB 3.077 43.918 40.800 0.068 0.000 1.248 104 D HN -0.204 nan 8.370 nan 0.000 0.468 105 V N 2.075 122.019 119.914 0.049 0.000 2.487 105 V HA 0.441 4.560 4.120 -0.001 0.000 0.298 105 V C -0.067 176.044 176.094 0.027 0.000 1.028 105 V CA -0.697 61.623 62.300 0.035 0.000 0.860 105 V CB 1.453 33.285 31.823 0.015 0.000 0.991 105 V HN 0.300 nan 8.190 nan 0.000 0.427 106 L N 4.623 125.849 121.223 0.006 0.000 2.333 106 L HA 0.789 5.128 4.340 -0.001 0.000 0.269 106 L C -0.862 175.974 176.870 -0.058 0.000 1.010 106 L CA -1.077 53.754 54.840 -0.015 0.000 0.818 106 L CB 2.274 44.311 42.059 -0.036 0.000 1.306 106 L HN 0.303 nan 8.230 nan 0.000 0.430 107 V N 1.649 121.539 119.914 -0.040 0.000 2.409 107 V HA 0.299 4.418 4.120 -0.001 0.000 0.290 107 V C -0.247 175.828 176.094 -0.030 0.000 1.017 107 V CA -0.691 61.583 62.300 -0.042 0.000 0.841 107 V CB 1.232 33.046 31.823 -0.016 0.000 1.003 107 V HN 0.887 nan 8.190 nan 0.000 0.426 108 N N 4.542 123.205 118.700 -0.062 0.000 2.727 108 N HA -0.260 4.479 4.740 -0.001 0.000 0.249 108 N C 0.150 175.723 175.510 0.104 0.000 1.048 108 N CA 1.127 54.181 53.050 0.006 0.000 0.714 108 N CB -1.125 37.385 38.487 0.038 0.000 0.959 108 N HN 0.955 nan 8.380 nan 0.000 0.544 109 Y N -3.093 117.181 120.300 -0.043 0.000 4.881 109 Y HA -0.315 4.235 4.550 -0.001 0.000 0.241 109 Y C 0.576 176.486 175.900 0.015 0.000 0.985 109 Y CA 1.395 59.471 58.100 -0.041 0.000 1.976 109 Y CB -1.361 37.051 38.460 -0.080 0.000 1.528 109 Y HN 0.253 nan 8.280 nan 0.000 0.581 110 K N 1.209 121.677 120.400 0.112 0.000 2.235 110 K HA 0.312 4.631 4.320 -0.001 0.000 0.266 110 K C 0.153 176.796 176.600 0.070 0.000 0.980 110 K CA -1.005 55.338 56.287 0.094 0.000 0.849 110 K CB 1.498 34.039 32.500 0.068 0.000 1.098 110 K HN 0.016 nan 8.250 nan 0.000 0.445 111 K N 3.685 124.135 120.400 0.083 0.000 2.447 111 K HA 0.024 4.343 4.320 -0.001 0.000 0.281 111 K C 0.366 176.996 176.600 0.050 0.000 1.031 111 K CA 0.244 56.573 56.287 0.070 0.000 1.019 111 K CB 0.386 32.934 32.500 0.081 0.000 0.918 111 K HN 0.639 nan 8.250 nan 0.000 0.476 112 I N 2.497 123.087 120.570 0.033 0.000 4.323 112 I HA 0.231 4.400 4.170 -0.001 0.000 0.328 112 I C -0.448 175.673 176.117 0.007 0.000 1.310 112 I CA 0.019 61.327 61.300 0.012 0.000 1.186 112 I CB 0.730 38.723 38.000 -0.011 0.000 1.130 112 I HN 0.687 nan 8.210 nan 0.000 0.411 113 A N -0.332 122.500 122.820 0.021 0.000 2.612 113 A HA 0.759 5.078 4.320 -0.001 0.000 0.293 113 A C -0.796 176.812 177.584 0.040 0.000 1.075 113 A CA -0.151 51.899 52.037 0.022 0.000 0.680 113 A CB 1.144 20.137 19.000 -0.011 0.000 1.279 113 A HN 0.164 nan 8.150 nan 0.000 0.411 114 G N -0.442 108.388 108.800 0.050 0.000 2.638 114 G HA2 0.629 4.589 3.960 -0.001 0.000 0.302 114 G HA3 0.629 4.589 3.960 -0.001 0.000 0.302 114 G C -1.535 173.379 174.900 0.023 0.000 1.365 114 G CA -0.499 44.624 45.100 0.038 0.000 0.987 114 G HN 1.144 nan 8.290 nan 0.000 0.495 115 V N 1.648 121.557 119.914 -0.009 0.000 2.555 115 V HA 0.679 4.798 4.120 -0.001 0.000 0.302 115 V C -0.803 175.257 176.094 -0.057 0.000 1.038 115 V CA -0.834 61.447 62.300 -0.033 0.000 0.887 115 V CB 1.649 33.440 31.823 -0.054 0.000 0.991 115 V HN 0.694 nan 8.190 nan 0.000 0.434 116 L N 5.964 127.154 121.223 -0.054 0.000 2.406 116 L HA 0.683 5.022 4.340 -0.001 0.000 0.270 116 L C -0.839 175.983 176.870 -0.080 0.000 0.982 116 L CA -0.087 54.712 54.840 -0.068 0.000 0.843 116 L CB 1.881 43.913 42.059 -0.044 0.000 1.225 116 L HN 0.434 nan 8.230 nan 0.000 0.412 117 V N 4.961 124.811 119.914 -0.107 0.000 2.370 117 V HA 0.572 4.691 4.120 -0.001 0.000 0.283 117 V C 0.019 176.056 176.094 -0.096 0.000 1.023 117 V CA -0.467 61.768 62.300 -0.110 0.000 0.857 117 V CB 1.336 33.072 31.823 -0.145 0.000 0.985 117 V HN 0.808 nan 8.190 nan 0.000 0.443 118 E N 2.145 122.298 120.200 -0.078 0.000 2.355 118 E HA 0.851 5.201 4.350 -0.001 0.000 0.261 118 E C -0.142 176.422 176.600 -0.060 0.000 0.943 118 E CA -0.771 55.588 56.400 -0.068 0.000 0.806 118 E CB 2.543 32.208 29.700 -0.057 0.000 1.286 118 E HN 0.807 nan 8.360 nan 0.000 0.424 119 G N 0.330 109.099 108.800 -0.052 0.000 2.690 119 G HA2 0.586 4.545 3.960 -0.001 0.000 0.291 119 G HA3 0.586 4.545 3.960 -0.001 0.000 0.291 119 G C -1.623 173.255 174.900 -0.035 0.000 1.403 119 G CA -0.505 44.569 45.100 -0.042 0.000 0.864 119 G HN 0.194 nan 8.290 nan 0.000 0.480 120 K N 0.071 120.455 120.400 -0.028 0.000 2.707 120 K HA 0.585 4.904 4.320 -0.001 0.000 0.283 120 K C 0.280 176.874 176.600 -0.010 0.000 1.105 120 K CA 0.893 57.167 56.287 -0.022 0.000 1.018 120 K CB 0.766 33.249 32.500 -0.028 0.000 1.315 120 K HN 2.170 nan 8.250 nan 0.000 0.495 121 G N 3.022 111.820 108.800 -0.004 0.000 2.542 121 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.235 121 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.235 121 G C -0.052 174.854 174.900 0.010 0.000 1.286 121 G CA 0.107 45.212 45.100 0.007 0.000 0.904 121 G HN 0.570 nan 8.290 nan 0.000 0.577 122 D N 0.835 121.248 120.400 0.021 0.000 2.324 122 D HA 0.241 4.880 4.640 -0.001 0.000 0.235 122 D C 1.006 177.321 176.300 0.024 0.000 1.095 122 D CA 0.863 54.879 54.000 0.026 0.000 0.871 122 D CB 0.254 41.075 40.800 0.035 0.000 0.906 122 D HN 0.554 nan 8.370 nan 0.000 0.522 123 K N 1.280 121.686 120.400 0.010 0.000 2.156 123 K HA 0.396 4.716 4.320 -0.001 0.000 0.271 123 K C -0.844 175.745 176.600 -0.018 0.000 0.995 123 K CA -0.454 55.829 56.287 -0.006 0.000 0.890 123 K CB 0.843 33.329 32.500 -0.023 0.000 1.073 123 K HN -0.068 nan 8.250 nan 0.000 0.454 124 I N 4.151 124.706 120.570 -0.025 0.000 2.404 124 I HA 0.244 4.413 4.170 -0.001 0.000 0.293 124 I C -0.831 175.247 176.117 -0.065 0.000 0.992 124 I CA -1.296 59.980 61.300 -0.040 0.000 1.149 124 I CB 2.110 40.092 38.000 -0.030 0.000 1.315 124 I HN 0.326 nan 8.210 nan 0.000 0.446 125 V N 6.784 126.658 119.914 -0.066 0.000 2.357 125 V HA 0.270 4.389 4.120 -0.001 0.000 0.284 125 V C -0.338 175.710 176.094 -0.077 0.000 1.018 125 V CA -0.631 61.628 62.300 -0.068 0.000 0.841 125 V CB 1.712 33.505 31.823 -0.050 0.000 0.991 125 V HN 0.400 nan 8.190 nan 0.000 0.437 126 L N 5.872 127.041 121.223 -0.091 0.000 2.259 126 L HA 0.794 5.133 4.340 -0.001 0.000 0.288 126 L C 0.545 177.379 176.870 -0.061 0.000 1.051 126 L CA 0.292 55.074 54.840 -0.096 0.000 0.824 126 L CB 0.641 42.620 42.059 -0.133 0.000 1.206 126 L HN 0.638 nan 8.230 nan 0.000 0.429 127 G N 6.164 114.937 108.800 -0.046 0.000 2.356 127 G HA2 0.649 4.608 3.960 -0.001 0.000 0.322 127 G HA3 0.649 4.608 3.960 -0.001 0.000 0.322 127 G C -0.884 174.017 174.900 0.001 0.000 1.125 127 G CA -0.465 44.629 45.100 -0.009 0.000 0.885 127 G HN 0.606 nan 8.290 nan 0.000 0.467 128 I N 1.183 121.774 120.570 0.034 0.000 2.569 128 I HA 0.509 4.679 4.170 -0.001 0.000 0.290 128 I C 0.216 176.396 176.117 0.105 0.000 1.088 128 I CA -0.888 60.434 61.300 0.038 0.000 1.047 128 I CB 2.739 40.736 38.000 -0.005 0.000 1.237 128 I HN 0.597 nan 8.210 nan 0.000 0.421 129 G N 6.062 114.942 108.800 0.135 0.000 2.574 129 G HA2 0.647 4.606 3.960 -0.001 0.000 0.306 129 G HA3 0.647 4.606 3.960 -0.001 0.000 0.306 129 G C -1.734 173.191 174.900 0.043 0.000 1.334 129 G CA -0.352 44.909 45.100 0.268 0.000 0.954 129 G HN 0.362 nan 8.290 nan 0.000 0.500 130 L N 2.183 123.263 121.223 -0.238 0.000 2.381 130 L HA 0.541 4.880 4.340 -0.001 0.000 0.274 130 L C -0.914 175.729 176.870 -0.378 0.000 0.988 130 L CA -1.128 53.569 54.840 -0.239 0.000 0.824 130 L CB 1.740 43.667 42.059 -0.219 0.000 1.263 130 L HN 0.342 nan 8.230 nan 0.000 0.410 131 N N 4.065 122.653 118.700 -0.187 0.000 2.420 131 N HA 0.231 4.970 4.740 -0.001 0.000 0.262 131 N C 0.395 175.805 175.510 -0.167 0.000 1.144 131 N CA -0.048 52.916 53.050 -0.144 0.000 0.952 131 N CB 1.805 40.285 38.487 -0.011 0.000 1.081 131 N HN 0.555 nan 8.380 nan 0.000 0.480 132 V N 2.405 122.199 119.914 -0.201 0.000 3.204 132 V HA 0.109 4.228 4.120 -0.001 0.000 0.218 132 V C 1.234 177.267 176.094 -0.102 0.000 1.159 132 V CA 0.453 62.647 62.300 -0.177 0.000 1.282 132 V CB 0.031 31.720 31.823 -0.223 0.000 1.225 132 V HN 0.564 nan 8.190 nan 0.000 0.509 133 N N 0.938 119.591 118.700 -0.079 0.000 2.184 133 N HA 0.092 4.831 4.740 -0.001 0.000 0.206 133 N C 0.159 175.672 175.510 0.006 0.000 1.151 133 N CA -0.070 52.962 53.050 -0.030 0.000 0.878 133 N CB 0.082 38.555 38.487 -0.023 0.000 1.014 133 N HN 0.639 nan 8.380 nan 0.000 0.512 134 N N 1.397 120.111 118.700 0.024 0.000 2.444 134 N HA 0.011 4.750 4.740 -0.001 0.000 0.255 134 N C 0.056 175.610 175.510 0.073 0.000 1.255 134 N CA 0.111 53.211 53.050 0.084 0.000 0.933 134 N CB 1.091 39.692 38.487 0.191 0.000 1.143 134 N HN -0.245 nan 8.380 nan 0.000 0.453 135 K N 0.391 120.836 120.400 0.075 0.000 2.295 135 K HA 0.229 4.549 4.320 -0.001 0.000 0.270 135 K C 0.139 176.782 176.600 0.072 0.000 1.011 135 K CA -0.442 55.879 56.287 0.058 0.000 0.953 135 K CB 0.813 33.341 32.500 0.046 0.000 0.956 135 K HN 0.598 nan 8.250 nan 0.000 0.477 136 V N -0.522 119.426 119.914 0.058 0.000 3.001 136 V HA 0.583 4.703 4.120 -0.001 0.000 0.314 136 V C -2.484 173.638 176.094 0.046 0.000 1.099 136 V CA -2.360 59.978 62.300 0.063 0.000 0.989 136 V CB 1.235 33.096 31.823 0.064 0.000 1.040 136 V HN 0.537 nan 8.190 nan 0.000 0.434 137 P HA 0.237 nan 4.420 nan 0.000 0.269 137 P C -0.418 176.903 177.300 0.035 0.000 1.209 137 P CA -0.040 63.081 63.100 0.034 0.000 0.776 137 P CB 0.181 31.900 31.700 0.032 0.000 0.876 138 N N 1.067 119.784 118.700 0.029 0.000 2.407 138 N HA 0.181 4.920 4.740 -0.001 0.000 0.250 138 N C 1.412 176.942 175.510 0.035 0.000 1.236 138 N CA 1.840 54.907 53.050 0.029 0.000 0.879 138 N CB -0.002 38.499 38.487 0.023 0.000 1.088 138 N HN 0.689 nan 8.380 nan 0.000 0.450 139 G N 0.532 109.355 108.800 0.038 0.000 2.284 139 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.230 139 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.230 139 G C 0.211 175.145 174.900 0.057 0.000 1.021 139 G CA 0.472 45.601 45.100 0.048 0.000 0.619 139 G HN 0.963 nan 8.290 nan 0.000 0.510 140 A N -0.871 121.980 122.820 0.052 0.000 2.247 140 A HA 0.950 5.269 4.320 -0.001 0.000 0.313 140 A C 0.350 177.962 177.584 0.046 0.000 1.109 140 A CA 0.955 53.025 52.037 0.055 0.000 0.890 140 A CB 1.467 20.502 19.000 0.058 0.000 1.239 140 A HN 1.347 nan 8.150 nan 0.000 0.506 141 T N -1.593 112.986 114.554 0.041 0.000 2.754 141 T HA 0.698 5.047 4.350 -0.001 0.000 0.296 141 T C -0.762 173.948 174.700 0.017 0.000 1.205 141 T CA 0.242 62.359 62.100 0.028 0.000 1.009 141 T CB 1.211 70.093 68.868 0.023 0.000 1.368 141 T HN 1.890 nan 8.240 nan 0.000 0.509 142 S N 0.221 115.922 115.700 0.002 0.000 2.607 142 S HA 0.450 4.919 4.470 -0.001 0.000 0.273 142 S C 1.099 175.679 174.600 -0.034 0.000 1.148 142 S CA -0.877 57.311 58.200 -0.021 0.000 0.833 142 S CB 1.119 64.311 63.200 -0.014 0.000 1.130 142 S HN 0.723 nan 8.310 nan 0.000 0.470 143 M N 1.156 120.715 119.600 -0.069 0.000 2.159 143 M HA -0.066 4.413 4.480 -0.001 0.000 0.263 143 M C 2.268 178.546 176.300 -0.037 0.000 1.063 143 M CA 1.720 56.975 55.300 -0.076 0.000 1.110 143 M CB -0.540 31.963 32.600 -0.161 0.000 1.374 143 M HN 0.873 nan 8.290 nan 0.000 0.411 144 K N 1.151 121.530 120.400 -0.035 0.000 2.057 144 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 144 K C 1.751 178.351 176.600 0.002 0.000 1.049 144 K CA 1.195 57.476 56.287 -0.011 0.000 0.931 144 K CB -0.078 32.416 32.500 -0.011 0.000 0.714 144 K HN 0.309 nan 8.250 nan 0.000 0.440 145 L N 0.805 122.029 121.223 0.001 0.000 2.141 145 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 145 L C 2.325 179.201 176.870 0.011 0.000 1.094 145 L CA 0.828 55.674 54.840 0.009 0.000 0.763 145 L CB -0.246 41.820 42.059 0.011 0.000 0.908 145 L HN 0.204 nan 8.230 nan 0.000 0.437 146 E N 0.112 120.316 120.200 0.008 0.000 2.112 146 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 146 E C 2.234 178.846 176.600 0.020 0.000 0.979 146 E CA 0.992 57.400 56.400 0.013 0.000 0.814 146 E CB 0.083 29.789 29.700 0.009 0.000 0.762 146 E HN 0.499 nan 8.360 nan 0.000 0.460 147 L N -0.813 120.424 121.223 0.024 0.000 2.416 147 L HA 0.196 4.535 4.340 -0.001 0.000 0.216 147 L C 1.383 178.270 176.870 0.028 0.000 1.098 147 L CA 0.496 55.357 54.840 0.035 0.000 0.840 147 L CB 0.051 42.143 42.059 0.056 0.000 0.981 147 L HN 0.211 nan 8.230 nan 0.000 0.462 148 G N 0.889 109.702 108.800 0.021 0.000 2.136 148 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.242 148 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.242 148 G C 0.170 175.081 174.900 0.019 0.000 0.989 148 G CA 0.325 45.436 45.100 0.018 0.000 0.682 148 G HN 0.515 nan 8.290 nan 0.000 0.522 149 S N -1.706 114.006 115.700 0.021 0.000 2.567 149 S HA 0.613 5.082 4.470 -0.001 0.000 0.270 149 S C -0.654 173.959 174.600 0.021 0.000 1.152 149 S CA -0.140 58.073 58.200 0.021 0.000 0.835 149 S CB 2.002 65.217 63.200 0.026 0.000 1.115 149 S HN 0.738 nan 8.310 nan 0.000 0.459 150 E N 0.623 120.834 120.200 0.018 0.000 2.414 150 E HA 0.372 4.721 4.350 -0.001 0.000 0.263 150 E C -0.991 175.624 176.600 0.024 0.000 1.000 150 E CA -0.327 56.081 56.400 0.013 0.000 0.914 150 E CB 0.525 30.232 29.700 0.012 0.000 0.948 150 E HN 0.489 nan 8.360 nan 0.000 0.444 151 V N 6.828 126.748 119.914 0.010 0.000 2.398 151 V HA 0.257 4.376 4.120 -0.001 0.000 0.286 151 V C -2.192 173.912 176.094 0.017 0.000 1.026 151 V CA -2.027 60.291 62.300 0.030 0.000 0.868 151 V CB 1.423 33.224 31.823 -0.036 0.000 0.982 151 V HN 0.761 nan 8.190 nan 0.000 0.443 152 P HA 0.029 nan 4.420 nan 0.000 0.260 152 P C 0.661 177.976 177.300 0.025 0.000 1.207 152 P CA -0.025 63.103 63.100 0.047 0.000 0.780 152 P CB 0.553 32.300 31.700 0.079 0.000 0.789 153 L N 5.402 126.616 121.223 -0.016 0.000 2.043 153 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 153 L C 1.801 178.676 176.870 0.008 0.000 1.075 153 L CA 1.871 56.687 54.840 -0.040 0.000 0.752 153 L CB -1.211 40.812 42.059 -0.059 0.000 0.891 153 L HN 0.284 nan 8.230 nan 0.000 0.432 154 L N -0.874 120.357 121.223 0.013 0.000 2.131 154 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 154 L C 2.706 179.664 176.870 0.147 0.000 1.092 154 L CA 2.034 56.905 54.840 0.051 0.000 0.759 154 L CB -0.842 41.213 42.059 -0.008 0.000 0.903 154 L HN 0.566 nan 8.230 nan 0.000 0.435 155 S N -1.944 113.838 115.700 0.135 0.000 2.383 155 S HA -0.140 4.329 4.470 -0.001 0.000 0.227 155 S C 1.892 176.646 174.600 0.257 0.000 1.026 155 S CA 1.277 59.601 58.200 0.207 0.000 0.981 155 S CB -1.150 62.206 63.200 0.260 0.000 0.818 155 S HN 0.255 nan 8.310 nan 0.000 0.472 156 V N 1.143 121.133 119.914 0.125 0.000 2.358 156 V HA -0.062 4.058 4.120 -0.001 0.000 0.246 156 V C 2.117 178.235 176.094 0.040 0.000 1.047 156 V CA 1.900 64.171 62.300 -0.049 0.000 1.035 156 V CB -1.126 30.540 31.823 -0.262 0.000 0.658 156 V HN 0.535 nan 8.190 nan 0.000 0.452 157 F N 1.468 121.388 119.950 -0.049 0.000 2.069 157 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 157 F C 2.632 178.432 175.800 -0.000 0.000 1.113 157 F CA 1.872 59.852 58.000 -0.034 0.000 1.214 157 F CB -0.278 38.704 39.000 -0.031 0.000 0.978 157 F HN -0.056 nan 8.300 nan 0.000 0.474 158 R N -0.345 120.249 120.500 0.156 0.000 2.083 158 R HA -0.190 4.150 4.340 -0.001 0.000 0.237 158 R C 2.628 178.909 176.300 -0.033 0.000 1.137 158 R CA 1.597 57.727 56.100 0.050 0.000 0.951 158 R CB -0.977 29.401 30.300 0.131 0.000 0.851 158 R HN 0.370 nan 8.270 nan 0.000 0.434 159 S N 0.853 116.578 115.700 0.041 0.000 2.356 159 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 159 S C 1.915 176.502 174.600 -0.022 0.000 1.032 159 S CA 1.119 59.353 58.200 0.056 0.000 1.005 159 S CB -0.175 63.152 63.200 0.212 0.000 0.867 159 S HN 0.231 nan 8.310 nan 0.000 0.449 160 L N 1.636 122.810 121.223 -0.082 0.000 2.046 160 L HA 0.050 4.390 4.340 -0.001 0.000 0.208 160 L C 2.092 178.851 176.870 -0.185 0.000 1.077 160 L CA 1.623 56.387 54.840 -0.127 0.000 0.747 160 L CB -0.714 41.252 42.059 -0.155 0.000 0.896 160 L HN 0.323 nan 8.230 nan 0.000 0.432 161 I N -0.626 119.749 120.570 -0.326 0.000 2.226 161 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 161 I C 2.356 178.379 176.117 -0.158 0.000 1.100 161 I CA 1.531 62.636 61.300 -0.324 0.000 1.374 161 I CB -1.804 35.872 38.000 -0.541 0.000 1.057 161 I HN 0.289 nan 8.210 nan 0.000 0.413 162 T N 1.450 115.935 114.554 -0.114 0.000 2.708 162 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 162 T C 1.762 176.447 174.700 -0.026 0.000 1.037 162 T CA 1.380 63.451 62.100 -0.048 0.000 1.146 162 T CB -0.190 68.663 68.868 -0.024 0.000 0.865 162 T HN 0.285 nan 8.240 nan 0.000 0.435 163 N N 1.214 119.896 118.700 -0.029 0.000 2.120 163 N HA 0.032 4.771 4.740 -0.001 0.000 0.188 163 N C 1.933 177.441 175.510 -0.002 0.000 1.024 163 N CA 0.867 53.912 53.050 -0.008 0.000 0.852 163 N CB -0.499 37.985 38.487 -0.005 0.000 1.003 163 N HN 0.343 nan 8.380 nan 0.000 0.424 164 L N 0.633 121.839 121.223 -0.029 0.000 2.046 164 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 164 L C 2.073 178.964 176.870 0.034 0.000 1.077 164 L CA 1.192 56.021 54.840 -0.019 0.000 0.747 164 L CB -0.440 41.573 42.059 -0.076 0.000 0.896 164 L HN 0.090 nan 8.230 nan 0.000 0.432 165 D N 0.036 120.448 120.400 0.020 0.000 2.117 165 D HA -0.234 4.405 4.640 -0.001 0.000 0.197 165 D C 2.341 178.706 176.300 0.108 0.000 0.987 165 D CA 1.189 55.234 54.000 0.075 0.000 0.829 165 D CB 0.072 40.895 40.800 0.037 0.000 0.961 165 D HN 0.050 nan 8.370 nan 0.000 0.460 166 R N -0.207 120.333 120.500 0.066 0.000 2.073 166 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 166 R C 2.446 178.797 176.300 0.084 0.000 1.134 166 R CA 1.084 57.221 56.100 0.062 0.000 0.952 166 R CB -0.371 29.953 30.300 0.039 0.000 0.850 166 R HN 0.262 nan 8.270 nan 0.000 0.433 167 L N -0.331 120.948 121.223 0.092 0.000 2.046 167 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 167 L C 2.472 179.451 176.870 0.183 0.000 1.077 167 L CA 1.361 56.269 54.840 0.114 0.000 0.747 167 L CB -0.623 41.488 42.059 0.087 0.000 0.896 167 L HN 0.269 nan 8.230 nan 0.000 0.432 168 Y N 0.282 120.614 120.300 0.054 0.000 2.163 168 Y HA -0.232 4.318 4.550 -0.002 0.000 0.288 168 Y C 2.280 178.268 175.900 0.147 0.000 1.136 168 Y CA 1.306 59.462 58.100 0.093 0.000 1.147 168 Y CB -0.176 38.304 38.460 0.033 0.000 0.987 168 Y HN -0.045 nan 8.280 nan 0.000 0.509 169 L N 0.595 121.850 121.223 0.053 0.000 2.079 169 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 169 L C 2.214 179.053 176.870 -0.052 0.000 1.081 169 L CA 2.160 56.971 54.840 -0.047 0.000 0.752 169 L CB -1.226 40.846 42.059 0.022 0.000 0.896 169 L HN 0.310 nan 8.230 nan 0.000 0.433 170 N N -0.977 117.734 118.700 0.017 0.000 2.270 170 N HA -0.235 4.504 4.740 -0.001 0.000 0.181 170 N C 1.833 177.353 175.510 0.017 0.000 1.016 170 N CA 0.782 53.841 53.050 0.016 0.000 0.870 170 N CB -0.233 38.281 38.487 0.045 0.000 0.979 170 N HN 0.263 nan 8.380 nan 0.000 0.431 171 F N 1.020 120.915 119.950 -0.092 0.000 2.161 171 F HA -0.026 4.500 4.527 -0.002 0.000 0.300 171 F C 1.641 177.353 175.800 -0.147 0.000 1.089 171 F CA 1.172 59.119 58.000 -0.087 0.000 1.282 171 F CB -0.221 38.753 39.000 -0.042 0.000 1.010 171 F HN 0.057 nan 8.300 nan 0.000 0.485 172 L N -0.178 120.890 121.223 -0.260 0.000 2.265 172 L HA -0.189 4.151 4.340 -0.001 0.000 0.215 172 L C 2.129 178.837 176.870 -0.271 0.000 1.117 172 L CA 1.368 56.008 54.840 -0.332 0.000 0.782 172 L CB -0.499 41.376 42.059 -0.306 0.000 0.914 172 L HN 0.170 nan 8.230 nan 0.000 0.441 173 K N -0.749 119.526 120.400 -0.208 0.000 2.240 173 K HA 0.130 4.449 4.320 -0.001 0.000 0.202 173 K C 0.328 176.834 176.600 -0.157 0.000 1.053 173 K CA 0.310 56.507 56.287 -0.152 0.000 0.973 173 K CB 0.429 32.872 32.500 -0.095 0.000 0.924 173 K HN 0.153 nan 8.250 nan 0.000 0.477 174 N N 2.023 120.633 118.700 -0.150 0.000 2.844 174 N HA 0.125 4.864 4.740 -0.001 0.000 0.268 174 N C -2.344 173.078 175.510 -0.147 0.000 1.574 174 N CA -1.057 51.921 53.050 -0.120 0.000 0.838 174 N CB 1.306 39.760 38.487 -0.056 0.000 1.177 174 N HN 0.029 nan 8.380 nan 0.000 0.495 175 P HA -0.124 nan 4.420 nan 0.000 0.223 175 P C 1.168 178.437 177.300 -0.052 0.000 1.144 175 P CA 1.001 63.839 63.100 -0.437 0.000 0.783 175 P CB 0.438 31.711 31.700 -0.712 0.000 0.771 176 M N -1.019 118.553 119.600 -0.046 0.000 2.447 176 M HA -0.051 4.428 4.480 -0.001 0.000 0.264 176 M C 1.374 177.702 176.300 0.046 0.000 1.095 176 M CA 1.145 56.450 55.300 0.008 0.000 1.125 176 M CB -0.618 31.967 32.600 -0.025 0.000 1.389 176 M HN -0.157 nan 8.290 nan 0.000 0.459 177 D N 1.225 121.653 120.400 0.047 0.000 2.149 177 D HA -0.173 4.467 4.640 -0.001 0.000 0.198 177 D C 1.690 178.037 176.300 0.079 0.000 0.990 177 D CA 1.144 55.176 54.000 0.054 0.000 0.839 177 D CB -0.298 40.531 40.800 0.049 0.000 0.948 177 D HN 0.256 nan 8.370 nan 0.000 0.460 178 I N 0.660 121.316 120.570 0.143 0.000 2.335 178 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 178 I C 1.988 178.141 176.117 0.059 0.000 1.129 178 I CA 0.954 62.338 61.300 0.140 0.000 1.402 178 I CB -0.123 38.022 38.000 0.240 0.000 1.069 178 I HN -0.003 nan 8.210 nan 0.000 0.424 179 L N 0.020 121.272 121.223 0.049 0.000 2.046 179 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 179 L C 2.237 179.074 176.870 -0.054 0.000 1.077 179 L CA 1.418 56.233 54.840 -0.041 0.000 0.747 179 L CB -0.977 41.086 42.059 0.006 0.000 0.896 179 L HN 0.301 nan 8.230 nan 0.000 0.432 180 N N 0.089 118.781 118.700 -0.013 0.000 2.244 180 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 180 N C 1.951 177.452 175.510 -0.016 0.000 1.016 180 N CA 1.009 54.052 53.050 -0.013 0.000 0.866 180 N CB -0.133 38.355 38.487 0.001 0.000 0.980 180 N HN 0.292 nan 8.380 nan 0.000 0.430 181 L N 0.001 121.220 121.223 -0.007 0.000 2.056 181 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 181 L C 2.185 179.042 176.870 -0.022 0.000 1.078 181 L CA 0.712 55.551 54.840 -0.002 0.000 0.749 181 L CB -0.433 41.638 42.059 0.020 0.000 0.901 181 L HN -0.035 nan 8.230 nan 0.000 0.433 182 V N -0.070 119.805 119.914 -0.066 0.000 2.295 182 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 182 V C 2.685 178.735 176.094 -0.073 0.000 1.049 182 V CA 1.951 64.183 62.300 -0.113 0.000 1.024 182 V CB -0.641 30.966 31.823 -0.361 0.000 0.648 182 V HN 0.454 nan 8.190 nan 0.000 0.447 183 R N 0.195 120.650 120.500 -0.075 0.000 2.096 183 R HA -0.217 4.122 4.340 -0.001 0.000 0.240 183 R C 1.893 178.185 176.300 -0.015 0.000 1.139 183 R CA 2.219 58.296 56.100 -0.038 0.000 0.952 183 R CB -0.389 29.892 30.300 -0.033 0.000 0.854 183 R HN 0.509 nan 8.270 nan 0.000 0.436 184 D N -0.258 120.134 120.400 -0.013 0.000 2.371 184 D HA -0.056 4.583 4.640 -0.001 0.000 0.221 184 D C 0.375 176.673 176.300 -0.003 0.000 0.986 184 D CA 0.705 54.702 54.000 -0.005 0.000 0.899 184 D CB 0.051 40.849 40.800 -0.003 0.000 0.902 184 D HN 0.311 nan 8.370 nan 0.000 0.530 185 N N 0.159 118.858 118.700 -0.002 0.000 2.197 185 N HA 0.099 4.838 4.740 -0.001 0.000 0.228 185 N C 0.242 175.759 175.510 0.012 0.000 1.212 185 N CA -0.013 53.038 53.050 0.002 0.000 0.883 185 N CB 1.143 39.633 38.487 0.005 0.000 1.107 185 N HN 0.313 nan 8.380 nan 0.000 0.519 186 M N -1.038 118.575 119.600 0.022 0.000 2.644 186 M HA 0.552 5.031 4.480 -0.001 0.000 0.316 186 M C -0.666 175.667 176.300 0.055 0.000 1.200 186 M CA -0.641 54.695 55.300 0.060 0.000 0.944 186 M CB 1.547 34.204 32.600 0.095 0.000 1.691 186 M HN -0.262 nan 8.290 nan 0.000 0.471 187 I N 3.292 123.919 120.570 0.096 0.000 2.363 187 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 187 I C -0.694 175.519 176.117 0.159 0.000 1.075 187 I CA -0.069 61.278 61.300 0.078 0.000 1.333 187 I CB 0.052 38.073 38.000 0.036 0.000 1.415 187 I HN 0.592 nan 8.210 nan 0.000 0.502 188 L N 4.384 125.665 121.223 0.097 0.000 2.277 188 L HA 0.658 4.997 4.340 -0.001 0.000 0.254 188 L C 1.008 177.926 176.870 0.080 0.000 1.044 188 L CA -0.810 54.086 54.840 0.094 0.000 0.842 188 L CB 1.790 43.880 42.059 0.052 0.000 1.422 188 L HN 0.724 nan 8.230 nan 0.000 0.422 189 G N 0.650 109.492 108.800 0.070 0.000 2.153 189 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.252 189 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.252 189 G C -0.283 174.661 174.900 0.074 0.000 0.994 189 G CA 0.288 45.422 45.100 0.057 0.000 0.698 189 G HN 0.721 nan 8.290 nan 0.000 0.521 190 V N -3.719 116.264 119.914 0.115 0.000 3.046 190 V HA 0.852 4.972 4.120 -0.001 0.000 0.316 190 V C 0.511 176.698 176.094 0.154 0.000 1.104 190 V CA -1.569 60.812 62.300 0.135 0.000 1.006 190 V CB 1.775 33.703 31.823 0.174 0.000 1.058 190 V HN 0.414 nan 8.190 nan 0.000 0.440 191 R N 0.975 121.554 120.500 0.132 0.000 2.438 191 R HA 0.689 5.028 4.340 -0.001 0.000 0.287 191 R C -0.579 175.800 176.300 0.132 0.000 1.077 191 R CA 0.082 56.245 56.100 0.105 0.000 1.034 191 R CB 1.326 31.666 30.300 0.067 0.000 0.993 191 R HN 1.091 nan 8.270 nan 0.000 0.459 192 V N -0.044 119.901 119.914 0.051 0.000 3.130 192 V HA 0.622 4.741 4.120 -0.001 0.000 0.310 192 V C -1.311 174.720 176.094 -0.105 0.000 1.158 192 V CA -1.078 61.201 62.300 -0.035 0.000 1.029 192 V CB 2.057 33.815 31.823 -0.108 0.000 1.057 192 V HN 0.776 nan 8.190 nan 0.000 0.436 193 K N 2.180 122.482 120.400 -0.163 0.000 2.426 193 K HA 0.633 4.952 4.320 -0.001 0.000 0.254 193 K C -1.521 174.897 176.600 -0.304 0.000 0.936 193 K CA -0.838 55.316 56.287 -0.221 0.000 0.801 193 K CB 1.814 34.232 32.500 -0.137 0.000 1.139 193 K HN 0.732 nan 8.250 nan 0.000 0.424 194 I N 6.370 126.630 120.570 -0.515 0.000 2.312 194 I HA 0.198 4.367 4.170 -0.001 0.000 0.291 194 I C 0.342 176.263 176.117 -0.328 0.000 1.031 194 I CA -0.476 60.533 61.300 -0.486 0.000 1.293 194 I CB 0.551 38.050 38.000 -0.835 0.000 1.403 194 I HN 0.590 nan 8.210 nan 0.000 0.484 195 L N 5.285 126.393 121.223 -0.190 0.000 2.456 195 L HA 0.761 5.100 4.340 -0.001 0.000 0.257 195 L C 1.048 177.864 176.870 -0.091 0.000 1.162 195 L CA -0.170 54.599 54.840 -0.119 0.000 0.808 195 L CB 0.680 42.690 42.059 -0.082 0.000 1.136 195 L HN 0.834 nan 8.230 nan 0.000 0.466 196 G N 0.879 109.647 108.800 -0.055 0.000 2.500 196 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.209 196 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.209 196 G C -0.961 173.930 174.900 -0.014 0.000 1.283 196 G CA -0.417 44.663 45.100 -0.034 0.000 0.960 196 G HN 0.726 nan 8.290 nan 0.000 0.528 197 D N 1.052 121.450 120.400 -0.003 0.000 2.450 197 D HA 0.524 5.163 4.640 -0.001 0.000 0.247 197 D C 1.425 177.747 176.300 0.037 0.000 1.162 197 D CA 2.040 56.049 54.000 0.015 0.000 0.879 197 D CB 0.096 40.906 40.800 0.016 0.000 1.163 197 D HN 2.152 nan 8.370 nan 0.000 0.472 198 G N 2.935 111.766 108.800 0.051 0.000 2.221 198 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.265 198 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.265 198 G C 0.436 175.444 174.900 0.180 0.000 1.041 198 G CA 0.488 45.645 45.100 0.094 0.000 0.807 198 G HN 0.736 nan 8.290 nan 0.000 0.502 199 S N -0.457 115.302 115.700 0.098 0.000 2.563 199 S HA 0.633 5.102 4.470 -0.001 0.000 0.284 199 S C 0.208 174.901 174.600 0.155 0.000 1.331 199 S CA 0.803 59.028 58.200 0.041 0.000 1.047 199 S CB 0.083 63.268 63.200 -0.026 0.000 0.859 199 S HN 1.671 nan 8.310 nan 0.000 0.514 200 F N 0.751 120.685 119.950 -0.028 0.000 2.741 200 F HA 0.758 5.284 4.527 -0.001 0.000 0.313 200 F C -0.934 174.851 175.800 -0.025 0.000 1.153 200 F CA -1.131 56.854 58.000 -0.025 0.000 0.931 200 F CB 0.963 39.946 39.000 -0.029 0.000 1.335 200 F HN 0.470 nan 8.300 nan 0.000 0.460 201 E N 0.248 120.533 120.200 0.141 0.000 2.336 201 E HA 0.801 5.150 4.350 -0.001 0.000 0.267 201 E C -0.562 176.132 176.600 0.157 0.000 0.906 201 E CA -1.348 55.074 56.400 0.038 0.000 0.781 201 E CB 2.590 32.302 29.700 0.019 0.000 1.261 201 E HN 1.139 nan 8.360 nan 0.000 0.436 202 G N 0.441 109.295 108.800 0.089 0.000 2.321 202 G HA2 0.249 4.208 3.960 -0.001 0.000 0.296 202 G HA3 0.249 4.208 3.960 -0.001 0.000 0.296 202 G C -1.631 173.308 174.900 0.066 0.000 1.287 202 G CA -0.896 44.264 45.100 0.100 0.000 0.846 202 G HN 0.274 nan 8.290 nan 0.000 0.508 203 I N 1.572 122.177 120.570 0.059 0.000 2.342 203 I HA 0.498 4.667 4.170 -0.001 0.000 0.291 203 I C 1.084 177.225 176.117 0.041 0.000 1.010 203 I CA -0.605 60.726 61.300 0.052 0.000 1.308 203 I CB 0.974 38.999 38.000 0.042 0.000 1.400 203 I HN 0.727 nan 8.210 nan 0.000 0.488 204 A N 6.944 129.792 122.820 0.047 0.000 2.457 204 A HA 0.208 4.527 4.320 -0.001 0.000 0.298 204 A C 1.142 178.735 177.584 0.014 0.000 1.288 204 A CA -0.273 51.772 52.037 0.014 0.000 0.956 204 A CB -0.108 18.921 19.000 0.049 0.000 1.135 204 A HN 0.726 nan 8.150 nan 0.000 0.535 205 E N 1.155 121.348 120.200 -0.011 0.000 2.060 205 E HA 0.031 4.380 4.350 -0.001 0.000 0.189 205 E C 0.142 176.733 176.600 -0.015 0.000 0.974 205 E CA 1.143 57.539 56.400 -0.006 0.000 0.808 205 E CB 0.187 29.882 29.700 -0.010 0.000 0.768 205 E HN 0.879 nan 8.360 nan 0.000 0.453 206 D N -1.514 118.859 120.400 -0.044 0.000 2.893 206 D HA 0.192 4.832 4.640 -0.001 0.000 0.346 206 D C -1.546 174.702 176.300 -0.085 0.000 1.402 206 D CA -0.573 53.401 54.000 -0.043 0.000 0.815 206 D CB 0.463 41.251 40.800 -0.021 0.000 1.403 206 D HN -0.032 nan 8.370 nan 0.000 0.484 207 I N -0.851 119.684 120.570 -0.058 0.000 2.646 207 I HA 0.708 4.878 4.170 -0.001 0.000 0.299 207 I C -0.465 175.664 176.117 0.020 0.000 1.036 207 I CA -0.874 60.398 61.300 -0.046 0.000 1.074 207 I CB 1.823 39.815 38.000 -0.014 0.000 1.258 207 I HN 0.340 nan 8.210 nan 0.000 0.430 208 D N 3.003 123.448 120.400 0.075 0.000 2.507 208 D HA 0.079 4.718 4.640 -0.001 0.000 0.280 208 D C 0.688 177.094 176.300 0.178 0.000 1.219 208 D CA -0.254 53.817 54.000 0.119 0.000 1.085 208 D CB 0.253 41.134 40.800 0.135 0.000 1.134 208 D HN 0.716 nan 8.370 nan 0.000 0.583 209 D N -0.994 119.539 120.400 0.221 0.000 2.350 209 D HA -0.161 4.479 4.640 -0.001 0.000 0.216 209 D C 1.153 177.533 176.300 0.134 0.000 0.968 209 D CA 0.571 54.673 54.000 0.170 0.000 0.894 209 D CB -0.385 40.506 40.800 0.151 0.000 0.909 209 D HN 0.269 nan 8.370 nan 0.000 0.520 210 F N 0.210 120.240 119.950 0.132 0.000 2.727 210 F HA 0.340 4.866 4.527 -0.001 0.000 0.302 210 F C 2.116 178.082 175.800 0.278 0.000 1.097 210 F CA 0.398 58.503 58.000 0.176 0.000 1.330 210 F CB 0.653 39.741 39.000 0.146 0.000 1.084 210 F HN 0.192 nan 8.300 nan 0.000 0.578 211 G N 0.731 109.793 108.800 0.436 0.000 2.175 211 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 211 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 211 G C 0.501 175.784 174.900 0.639 0.000 0.982 211 G CA -0.478 44.964 45.100 0.570 0.000 0.641 211 G HN 0.292 nan 8.290 nan 0.000 0.527 212 R N -0.438 120.316 120.500 0.423 0.000 2.543 212 R HA 0.479 4.819 4.340 -0.001 0.000 0.277 212 R C 0.253 176.508 176.300 -0.076 0.000 1.074 212 R CA -0.585 55.681 56.100 0.276 0.000 1.076 212 R CB 0.855 31.262 30.300 0.178 0.000 0.993 212 R HN 0.219 nan 8.270 nan 0.000 0.459 213 L N 4.201 125.082 121.223 -0.570 0.000 2.319 213 L HA 0.216 4.556 4.340 -0.001 0.000 0.280 213 L C -0.592 176.059 176.870 -0.365 0.000 1.099 213 L CA 0.062 54.416 54.840 -0.809 0.000 0.828 213 L CB 0.690 41.776 42.059 -1.621 0.000 1.150 213 L HN 0.426 nan 8.230 nan 0.000 0.442 214 I N 6.802 127.236 120.570 -0.226 0.000 2.304 214 I HA 0.273 4.442 4.170 -0.001 0.000 0.291 214 I C -0.100 175.970 176.117 -0.078 0.000 1.018 214 I CA -0.290 60.944 61.300 -0.110 0.000 1.260 214 I CB 0.787 38.747 38.000 -0.066 0.000 1.390 214 I HN 0.400 nan 8.210 nan 0.000 0.475 215 I N 6.524 127.079 120.570 -0.025 0.000 2.433 215 I HA 0.360 4.529 4.170 -0.001 0.000 0.292 215 I C 0.397 176.534 176.117 0.033 0.000 1.001 215 I CA -0.675 60.649 61.300 0.041 0.000 1.119 215 I CB 1.805 39.925 38.000 0.199 0.000 1.289 215 I HN 0.516 nan 8.210 nan 0.000 0.438 216 R N 6.055 126.574 120.500 0.031 0.000 2.215 216 R HA 0.503 4.842 4.340 -0.001 0.000 0.336 216 R C -1.108 175.215 176.300 0.037 0.000 0.996 216 R CA -0.682 55.428 56.100 0.016 0.000 0.847 216 R CB 0.770 31.076 30.300 0.009 0.000 1.127 216 R HN 0.382 nan 8.270 nan 0.000 0.465 217 L N 3.191 124.428 121.223 0.023 0.000 2.466 217 L HA 0.083 4.422 4.340 -0.001 0.000 0.257 217 L C 1.305 178.189 176.870 0.024 0.000 1.189 217 L CA 0.339 55.204 54.840 0.043 0.000 0.813 217 L CB 0.788 42.852 42.059 0.007 0.000 1.118 217 L HN 0.630 nan 8.230 nan 0.000 0.471 218 D N -0.569 119.850 120.400 0.031 0.000 2.182 218 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 218 D C 2.018 178.322 176.300 0.007 0.000 0.986 218 D CA 1.587 55.599 54.000 0.020 0.000 0.847 218 D CB 0.005 40.819 40.800 0.023 0.000 0.942 218 D HN 0.683 nan 8.370 nan 0.000 0.467 219 S N -1.204 114.496 115.700 0.001 0.000 2.474 219 S HA 0.092 4.561 4.470 -0.001 0.000 0.235 219 S C 1.859 176.451 174.600 -0.013 0.000 0.997 219 S CA 1.154 59.349 58.200 -0.008 0.000 0.949 219 S CB 0.193 63.383 63.200 -0.017 0.000 0.766 219 S HN 0.356 nan 8.310 nan 0.000 0.517 220 G N 0.820 109.612 108.800 -0.014 0.000 2.238 220 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 220 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 220 G C -0.120 174.761 174.900 -0.031 0.000 0.996 220 G CA 0.084 45.173 45.100 -0.017 0.000 0.632 220 G HN 0.756 nan 8.290 nan 0.000 0.503 221 E N 0.700 120.873 120.200 -0.045 0.000 2.442 221 E HA 0.375 4.724 4.350 -0.001 0.000 0.262 221 E C -0.136 176.416 176.600 -0.081 0.000 1.004 221 E CA -0.064 56.292 56.400 -0.072 0.000 0.928 221 E CB 0.678 30.317 29.700 -0.102 0.000 0.937 221 E HN 0.191 nan 8.360 nan 0.000 0.446 222 V N 5.173 125.036 119.914 -0.086 0.000 2.417 222 V HA 0.334 4.453 4.120 -0.001 0.000 0.291 222 V C -0.135 175.885 176.094 -0.123 0.000 1.024 222 V CA -0.542 61.709 62.300 -0.082 0.000 0.861 222 V CB 1.546 33.336 31.823 -0.056 0.000 0.985 222 V HN 0.648 nan 8.190 nan 0.000 0.436 223 K N 3.735 124.051 120.400 -0.140 0.000 2.318 223 K HA 0.645 4.964 4.320 -0.001 0.000 0.249 223 K C -1.027 175.528 176.600 -0.076 0.000 0.942 223 K CA -0.954 55.226 56.287 -0.178 0.000 0.808 223 K CB 2.614 34.855 32.500 -0.432 0.000 1.189 223 K HN 0.522 nan 8.250 nan 0.000 0.428 224 K N 1.844 122.209 120.400 -0.058 0.000 2.394 224 K HA 0.321 4.640 4.320 -0.001 0.000 0.260 224 K C -0.845 175.763 176.600 0.014 0.000 0.967 224 K CA -0.747 55.521 56.287 -0.032 0.000 0.855 224 K CB 1.827 34.308 32.500 -0.032 0.000 1.101 224 K HN 0.190 nan 8.250 nan 0.000 0.433 225 V N 5.030 124.938 119.914 -0.011 0.000 2.406 225 V HA 0.112 4.231 4.120 -0.001 0.000 0.272 225 V C 1.347 177.581 176.094 0.234 0.000 1.043 225 V CA -0.489 61.848 62.300 0.062 0.000 0.915 225 V CB 0.947 32.738 31.823 -0.053 0.000 0.988 225 V HN 0.786 nan 8.190 nan 0.000 0.466 226 I N 4.205 124.973 120.570 0.329 0.000 2.400 226 I HA 0.083 4.252 4.170 -0.001 0.000 0.248 226 I C 0.593 177.106 176.117 0.660 0.000 1.109 226 I CA 1.612 63.196 61.300 0.473 0.000 1.425 226 I CB -0.207 38.045 38.000 0.421 0.000 1.094 226 I HN 0.861 nan 8.210 nan 0.000 0.425 232 L N 3.108 124.297 121.223 -0.057 0.000 2.362 232 L HA 0.809 5.148 4.340 -0.001 0.000 0.271 232 L C -0.553 176.201 176.870 -0.194 0.000 1.002 232 L CA -0.581 54.183 54.840 -0.127 0.000 0.818 232 L CB 1.531 43.540 42.059 -0.085 0.000 1.298 232 L HN 0.805 nan 8.230 nan 0.000 0.420 233 R N 3.415 123.783 120.500 -0.221 0.000 2.621 233 R HA 0.445 4.784 4.340 -0.001 0.000 0.292 233 R C -1.804 174.378 176.300 -0.197 0.000 0.969 233 R CA -0.603 55.391 56.100 -0.178 0.000 0.887 233 R CB 1.295 31.548 30.300 -0.079 0.000 1.180 233 R HN 0.478 nan 8.270 nan 0.000 0.450 234 F N 4.338 124.309 119.950 0.035 0.000 2.438 234 F HA 0.298 4.825 4.527 -0.001 0.000 0.356 234 F C 0.528 176.313 175.800 -0.025 0.000 1.099 234 F CA -0.156 57.858 58.000 0.025 0.000 1.185 234 F CB 0.773 39.806 39.000 0.055 0.000 1.115 234 F HN 0.248 nan 8.300 nan 0.000 0.526 235 L N 0.000 121.319 121.223 0.161 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.879 54.840 0.065 0.000 0.813 235 L CB 0.000 42.082 42.059 0.039 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502