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 2o96_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPELAVQKVV VHPLVLLSVV DHFNRIGKVG NQKRVVGVLL GSWQKKVLDV DATA SEQUENCE SNSFAVPFDE DDKDDSVWFL DHDYLENMYG MFKKVNARER IVGWYHTGPK DATA SEQUENCE LHKNDIAINE LMKRYCPNSV LVIIDVKPKD XGLPTEAYIS VEEXXXXXXP DATA SEQUENCE TSKTFEHVTS EIGAEEAE 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 P HA 0.376 nan 4.420 nan 0.000 0.270 2 P C -0.332 176.982 177.300 0.024 0.000 1.551 2 P CA -0.189 62.925 63.100 0.024 0.000 1.049 2 P CB 0.324 32.041 31.700 0.028 0.000 1.397 3 E N 1.750 121.964 120.200 0.025 0.000 2.511 3 E HA 0.067 4.425 4.350 0.014 0.000 0.196 3 E C 0.107 176.727 176.600 0.033 0.000 1.066 3 E CA 0.040 56.454 56.400 0.024 0.000 0.871 3 E CB -0.372 29.341 29.700 0.022 0.000 0.863 3 E HN 0.375 nan 8.360 nan 0.000 0.520 4 L N -2.745 118.504 121.223 0.043 0.000 2.346 4 L HA 0.659 5.008 4.340 0.014 0.000 0.276 4 L C 0.943 177.859 176.870 0.076 0.000 1.006 4 L CA -0.890 53.987 54.840 0.062 0.000 0.817 4 L CB 1.390 43.490 42.059 0.067 0.000 1.272 4 L HN -0.202 nan 8.230 nan 0.000 0.421 5 A N 2.488 125.366 122.820 0.097 0.000 1.858 5 A HA 0.148 4.477 4.320 0.014 0.000 0.216 5 A C 0.922 178.636 177.584 0.217 0.000 1.190 5 A CA 1.639 53.751 52.037 0.124 0.000 0.617 5 A CB -0.293 18.793 19.000 0.143 0.000 0.827 5 A HN 0.543 nan 8.150 nan 0.000 0.443 6 V N 0.081 120.135 119.914 0.233 0.000 2.628 6 V HA 0.358 4.486 4.120 0.014 0.000 0.306 6 V C 0.567 176.730 176.094 0.115 0.000 1.045 6 V CA 0.021 62.454 62.300 0.222 0.000 0.905 6 V CB 1.590 33.531 31.823 0.197 0.000 0.997 6 V HN 0.715 nan 8.190 nan 0.000 0.436 7 Q N 2.413 122.262 119.800 0.081 0.000 2.157 7 Q HA 0.423 4.772 4.340 0.014 0.000 0.235 7 Q C 0.085 176.090 176.000 0.008 0.000 0.803 7 Q CA -0.220 55.608 55.803 0.041 0.000 0.967 7 Q CB 1.313 30.075 28.738 0.041 0.000 1.150 7 Q HN 0.584 nan 8.270 nan 0.000 0.482 8 K N 0.673 121.071 120.400 -0.002 0.000 2.542 8 K HA 0.498 4.827 4.320 0.014 0.000 0.259 8 K C -1.888 174.670 176.600 -0.069 0.000 0.932 8 K CA -0.618 55.647 56.287 -0.038 0.000 0.820 8 K CB 2.781 35.261 32.500 -0.032 0.000 1.345 8 K HN 0.015 nan 8.250 nan 0.000 0.432 9 V N 3.014 122.870 119.914 -0.097 0.000 2.483 9 V HA 0.370 4.499 4.120 0.014 0.000 0.297 9 V C -0.577 175.441 176.094 -0.127 0.000 1.027 9 V CA -0.983 61.241 62.300 -0.127 0.000 0.855 9 V CB 1.621 33.358 31.823 -0.143 0.000 0.995 9 V HN 0.479 nan 8.190 nan 0.000 0.424 10 V N 5.687 125.525 119.914 -0.126 0.000 2.318 10 V HA 0.312 4.441 4.120 0.014 0.000 0.271 10 V C 0.052 176.042 176.094 -0.175 0.000 1.030 10 V CA -0.468 61.732 62.300 -0.166 0.000 0.844 10 V CB 1.507 33.221 31.823 -0.181 0.000 1.015 10 V HN 0.647 nan 8.190 nan 0.000 0.460 11 V N 5.684 125.491 119.914 -0.178 0.000 2.385 11 V HA 0.304 4.433 4.120 0.014 0.000 0.269 11 V C 0.454 176.457 176.094 -0.151 0.000 1.043 11 V CA -0.625 61.603 62.300 -0.119 0.000 0.906 11 V CB 0.414 32.160 31.823 -0.129 0.000 0.995 11 V HN 0.756 nan 8.190 nan 0.000 0.467 12 H N 6.193 125.216 119.070 -0.078 0.000 2.629 12 H HA 0.127 4.691 4.556 0.014 0.000 0.357 12 H C -1.492 173.801 175.328 -0.060 0.000 1.121 12 H CA -1.526 54.487 56.048 -0.058 0.000 1.406 12 H CB 1.363 31.101 29.762 -0.040 0.000 1.456 12 H HN 0.376 nan 8.280 nan 0.000 0.579 13 P HA -0.250 nan 4.420 nan 0.000 0.217 13 P C 1.816 179.126 177.300 0.017 0.000 1.162 13 P CA 0.969 64.075 63.100 0.010 0.000 0.901 13 P CB 0.110 31.820 31.700 0.017 0.000 0.793 14 L N -0.168 121.082 121.223 0.046 0.000 1.976 14 L HA -0.219 4.129 4.340 0.014 0.000 0.223 14 L C 2.157 179.033 176.870 0.009 0.000 1.081 14 L CA 2.142 57.001 54.840 0.033 0.000 0.784 14 L CB -1.468 40.615 42.059 0.040 0.000 0.896 14 L HN -0.153 nan 8.230 nan 0.000 0.438 15 V N -0.257 119.656 119.914 -0.002 0.000 2.252 15 V HA -0.329 3.800 4.120 0.014 0.000 0.249 15 V C 2.611 178.633 176.094 -0.120 0.000 1.056 15 V CA 2.147 64.404 62.300 -0.072 0.000 1.022 15 V CB -1.080 30.687 31.823 -0.093 0.000 0.641 15 V HN 0.650 nan 8.190 nan 0.000 0.445 16 L N -0.476 120.687 121.223 -0.100 0.000 2.079 16 L HA -0.140 4.209 4.340 0.014 0.000 0.210 16 L C 2.133 178.958 176.870 -0.076 0.000 1.081 16 L CA 1.952 56.723 54.840 -0.116 0.000 0.752 16 L CB -0.452 41.548 42.059 -0.097 0.000 0.896 16 L HN 0.324 nan 8.230 nan 0.000 0.433 17 L N -1.611 119.590 121.223 -0.038 0.000 2.209 17 L HA -0.003 4.345 4.340 0.014 0.000 0.207 17 L C 2.477 179.358 176.870 0.018 0.000 1.094 17 L CA 1.637 56.474 54.840 -0.006 0.000 0.790 17 L CB -0.606 41.456 42.059 0.005 0.000 0.932 17 L HN 0.330 nan 8.230 nan 0.000 0.447 18 S N -0.923 114.784 115.700 0.012 0.000 2.378 18 S HA -0.199 4.279 4.470 0.014 0.000 0.221 18 S C 1.919 176.564 174.600 0.075 0.000 1.037 18 S CA 1.977 60.205 58.200 0.047 0.000 1.069 18 S CB -0.428 62.787 63.200 0.026 0.000 1.006 18 S HN 0.315 nan 8.310 nan 0.000 0.423 19 V N 1.422 121.318 119.914 -0.030 0.000 2.255 19 V HA -0.158 3.970 4.120 0.014 0.000 0.247 19 V C 2.422 178.571 176.094 0.092 0.000 1.051 19 V CA 1.933 64.231 62.300 -0.004 0.000 1.018 19 V CB -0.963 30.667 31.823 -0.322 0.000 0.641 19 V HN 0.391 nan 8.190 nan 0.000 0.445 20 V N 0.112 120.038 119.914 0.019 0.000 2.278 20 V HA -0.341 3.788 4.120 0.014 0.000 0.251 20 V C 2.376 178.551 176.094 0.135 0.000 1.062 20 V CA 2.448 64.778 62.300 0.050 0.000 1.038 20 V CB -0.680 31.145 31.823 0.003 0.000 0.646 20 V HN 0.606 nan 8.190 nan 0.000 0.447 21 D N -1.017 119.455 120.400 0.120 0.000 2.088 21 D HA -0.233 4.416 4.640 0.014 0.000 0.191 21 D C 2.064 178.478 176.300 0.190 0.000 0.992 21 D CA 1.997 56.079 54.000 0.135 0.000 0.831 21 D CB -0.401 40.468 40.800 0.113 0.000 0.973 21 D HN 0.632 nan 8.370 nan 0.000 0.447 22 H N 0.070 119.218 119.070 0.130 0.000 2.407 22 H HA -0.223 4.338 4.556 0.008 0.000 0.293 22 H C 1.867 177.295 175.328 0.166 0.000 1.122 22 H CA 1.900 58.038 56.048 0.150 0.000 1.232 22 H CB -0.818 29.058 29.762 0.189 0.000 1.361 22 H HN 0.182 nan 8.280 nan 0.000 0.498 23 F N 0.948 120.803 119.950 -0.159 0.000 2.053 23 F HA -0.129 4.410 4.527 0.021 0.000 0.292 23 F C 2.186 177.929 175.800 -0.095 0.000 1.125 23 F CA 1.698 59.566 58.000 -0.220 0.000 1.193 23 F CB -0.452 38.480 39.000 -0.113 0.000 0.996 23 F HN 0.143 nan 8.300 nan 0.000 0.470 24 N N 0.464 119.244 118.700 0.135 0.000 2.166 24 N HA -0.177 4.572 4.740 0.014 0.000 0.186 24 N C 1.917 177.417 175.510 -0.017 0.000 1.019 24 N CA 1.094 54.176 53.050 0.053 0.000 0.856 24 N CB -0.546 38.021 38.487 0.133 0.000 0.993 24 N HN 0.210 nan 8.380 nan 0.000 0.426 25 R N 1.177 121.691 120.500 0.023 0.000 2.127 25 R HA 0.008 4.357 4.340 0.014 0.000 0.238 25 R C 1.890 178.194 176.300 0.006 0.000 1.134 25 R CA 0.816 56.940 56.100 0.039 0.000 0.975 25 R CB -0.239 30.119 30.300 0.097 0.000 0.865 25 R HN 0.466 nan 8.270 nan 0.000 0.447 26 I N -3.531 117.010 120.570 -0.049 0.000 3.875 26 I HA 0.353 4.532 4.170 0.014 0.000 0.329 26 I C 1.358 177.387 176.117 -0.146 0.000 1.295 26 I CA 0.435 61.694 61.300 -0.069 0.000 1.129 26 I CB 0.519 38.497 38.000 -0.036 0.000 1.008 26 I HN 0.030 nan 8.210 nan 0.000 0.413 27 G N 1.572 110.262 108.800 -0.184 0.000 2.430 27 G HA2 -0.198 3.770 3.960 0.014 0.000 0.216 27 G HA3 -0.198 3.770 3.960 0.014 0.000 0.216 27 G C 1.526 176.377 174.900 -0.082 0.000 1.146 27 G CA 0.369 45.360 45.100 -0.180 0.000 0.793 27 G HN 0.290 nan 8.290 nan 0.000 0.537 28 K N 0.942 121.314 120.400 -0.047 0.000 2.281 28 K HA -0.069 4.260 4.320 0.014 0.000 0.203 28 K C 1.482 178.070 176.600 -0.019 0.000 1.046 28 K CA 0.906 57.181 56.287 -0.021 0.000 0.938 28 K CB -0.306 32.191 32.500 -0.006 0.000 0.737 28 K HN 0.303 nan 8.250 nan 0.000 0.458 29 V N -1.810 118.087 119.914 -0.028 0.000 2.306 29 V HA 0.460 4.588 4.120 0.014 0.000 0.286 29 V C 0.551 176.627 176.094 -0.031 0.000 1.404 29 V CA -0.352 61.935 62.300 -0.021 0.000 1.467 29 V CB -0.365 31.451 31.823 -0.011 0.000 1.459 29 V HN 0.260 nan 8.190 nan 0.000 0.518 30 G N 2.394 111.176 108.800 -0.030 0.000 2.450 30 G HA2 -0.361 3.607 3.960 0.014 0.000 0.302 30 G HA3 -0.361 3.607 3.960 0.014 0.000 0.302 30 G C 0.394 175.267 174.900 -0.045 0.000 0.957 30 G CA 0.926 46.008 45.100 -0.029 0.000 1.005 30 G HN 1.046 nan 8.290 nan 0.000 0.514 31 N N -0.239 118.408 118.700 -0.088 0.000 2.429 31 N HA 0.083 4.832 4.740 0.014 0.000 0.271 31 N C 1.241 176.689 175.510 -0.104 0.000 1.272 31 N CA 0.551 53.520 53.050 -0.136 0.000 0.921 31 N CB 0.745 39.062 38.487 -0.284 0.000 1.128 31 N HN 0.514 nan 8.380 nan 0.000 0.481 32 Q N 4.491 124.267 119.800 -0.040 0.000 2.297 32 Q HA 0.121 4.470 4.340 0.014 0.000 0.203 32 Q C -0.316 175.722 176.000 0.062 0.000 0.931 32 Q CA 1.147 56.959 55.803 0.015 0.000 0.885 32 Q CB 0.362 29.117 28.738 0.028 0.000 0.991 32 Q HN 0.560 nan 8.270 nan 0.000 0.498 33 K N 0.357 120.794 120.400 0.061 0.000 2.313 33 K HA 0.413 4.742 4.320 0.014 0.000 0.235 33 K C -0.653 176.079 176.600 0.219 0.000 1.035 33 K CA -1.147 55.225 56.287 0.142 0.000 0.868 33 K CB 1.331 33.912 32.500 0.136 0.000 1.232 33 K HN 0.120 nan 8.250 nan 0.000 0.459 34 R N -0.160 120.490 120.500 0.249 0.000 2.641 34 R HA 0.252 4.601 4.340 0.014 0.000 0.269 34 R C -0.620 175.799 176.300 0.198 0.000 1.074 34 R CA -0.539 55.722 56.100 0.267 0.000 1.133 34 R CB 0.433 30.788 30.300 0.092 0.000 1.029 34 R HN 0.212 nan 8.270 nan 0.000 0.488 35 V N 3.029 123.079 119.914 0.226 0.000 2.612 35 V HA 0.414 4.542 4.120 0.014 0.000 0.301 35 V C -0.299 175.795 176.094 -0.001 0.000 1.046 35 V CA -0.694 61.705 62.300 0.165 0.000 0.946 35 V CB 1.878 33.837 31.823 0.226 0.000 1.003 35 V HN 0.632 nan 8.190 nan 0.000 0.459 36 V N 2.645 122.472 119.914 -0.144 0.000 2.823 36 V HA 1.006 5.135 4.120 0.014 0.000 0.312 36 V C 0.360 176.154 176.094 -0.500 0.000 1.072 36 V CA 0.039 62.081 62.300 -0.430 0.000 0.937 36 V CB 1.748 33.117 31.823 -0.757 0.000 1.013 36 V HN 1.082 nan 8.190 nan 0.000 0.430 37 G N 1.672 109.943 108.800 -0.880 0.000 2.663 37 G HA2 0.654 4.623 3.960 0.014 0.000 0.299 37 G HA3 0.654 4.623 3.960 0.014 0.000 0.299 37 G C -1.963 172.637 174.900 -0.501 0.000 1.372 37 G CA -0.493 44.125 45.100 -0.803 0.000 0.781 37 G HN 0.550 nan 8.290 nan 0.000 0.491 38 V N 0.174 119.832 119.914 -0.428 0.000 2.715 38 V HA 0.638 4.767 4.120 0.014 0.000 0.310 38 V C -0.204 175.700 176.094 -0.317 0.000 1.054 38 V CA -0.639 61.378 62.300 -0.472 0.000 0.928 38 V CB 1.662 32.847 31.823 -1.063 0.000 1.007 38 V HN 0.591 nan 8.190 nan 0.000 0.437 39 L N 4.407 125.521 121.223 -0.183 0.000 2.334 39 L HA 0.662 5.010 4.340 0.014 0.000 0.273 39 L C -0.923 175.840 176.870 -0.178 0.000 1.013 39 L CA -0.545 54.216 54.840 -0.132 0.000 0.816 39 L CB 1.767 43.781 42.059 -0.075 0.000 1.278 39 L HN 0.367 nan 8.230 nan 0.000 0.431 40 L N 1.566 122.716 121.223 -0.121 0.000 2.386 40 L HA 0.909 5.257 4.340 0.014 0.000 0.271 40 L C 0.131 176.981 176.870 -0.033 0.000 0.993 40 L CA -0.266 54.539 54.840 -0.059 0.000 0.819 40 L CB 2.045 44.121 42.059 0.028 0.000 1.294 40 L HN 0.811 nan 8.230 nan 0.000 0.414 41 G N 0.955 109.739 108.800 -0.028 0.000 2.435 41 G HA2 0.528 4.496 3.960 0.014 0.000 0.296 41 G HA3 0.528 4.496 3.960 0.014 0.000 0.296 41 G C -1.750 173.143 174.900 -0.011 0.000 1.240 41 G CA -0.362 44.715 45.100 -0.038 0.000 0.872 41 G HN 0.476 nan 8.290 nan 0.000 0.480 42 S N -1.005 114.678 115.700 -0.029 0.000 2.638 42 S HA 0.787 5.265 4.470 0.014 0.000 0.302 42 S C -1.608 173.009 174.600 0.028 0.000 1.096 42 S CA -0.639 57.597 58.200 0.061 0.000 0.953 42 S CB 2.341 65.583 63.200 0.071 0.000 1.107 42 S HN 0.544 nan 8.310 nan 0.000 0.503 43 W N 1.117 122.442 121.300 0.042 0.000 2.666 43 W HA 0.530 5.198 4.660 0.014 0.000 0.334 43 W C -0.299 176.239 176.519 0.033 0.000 1.051 43 W CA -0.348 57.018 57.345 0.036 0.000 1.224 43 W CB 2.031 31.513 29.460 0.035 0.000 1.405 43 W HN 0.767 nan 8.180 nan 0.000 0.513 44 Q N 0.833 120.834 119.800 0.334 0.000 3.155 44 Q HA 0.288 4.637 4.340 0.014 0.000 0.274 44 Q C -0.246 175.867 176.000 0.189 0.000 1.049 44 Q CA -0.662 55.261 55.803 0.200 0.000 0.634 44 Q CB 0.703 29.511 28.738 0.118 0.000 3.817 44 Q HN 0.142 nan 8.270 nan 0.000 0.313 45 K N 2.774 123.246 120.400 0.121 0.000 2.408 45 K HA 0.035 4.364 4.320 0.014 0.000 0.231 45 K C -0.714 175.953 176.600 0.111 0.000 1.261 45 K CA 0.172 56.517 56.287 0.096 0.000 1.193 45 K CB -0.327 32.209 32.500 0.061 0.000 1.431 45 K HN 0.440 nan 8.250 nan 0.000 0.243 46 K N -2.188 118.317 120.400 0.176 0.000 3.274 46 K HA -0.172 4.156 4.320 0.014 0.000 0.305 46 K C -0.197 176.491 176.600 0.147 0.000 1.225 46 K CA 0.687 57.096 56.287 0.202 0.000 0.904 46 K CB -2.498 30.082 32.500 0.132 0.000 1.227 46 K HN 0.166 nan 8.250 nan 0.000 0.453 47 V N 2.080 122.060 119.914 0.111 0.000 2.385 47 V HA 0.233 4.362 4.120 0.014 0.000 0.269 47 V C 0.509 176.574 176.094 -0.048 0.000 1.043 47 V CA -0.881 61.435 62.300 0.027 0.000 0.906 47 V CB 1.092 32.925 31.823 0.017 0.000 0.995 47 V HN 0.238 nan 8.190 nan 0.000 0.467 48 L N 4.697 125.819 121.223 -0.169 0.000 2.331 48 L HA 0.436 4.785 4.340 0.014 0.000 0.278 48 L C 0.045 176.776 176.870 -0.231 0.000 1.106 48 L CA 0.586 55.189 54.840 -0.396 0.000 0.824 48 L CB 0.898 42.642 42.059 -0.525 0.000 1.142 48 L HN 0.700 nan 8.230 nan 0.000 0.443 49 D N 4.189 124.467 120.400 -0.203 0.000 2.349 49 D HA 0.215 4.863 4.640 0.014 0.000 0.232 49 D C -1.264 175.005 176.300 -0.052 0.000 1.071 49 D CA -0.328 53.645 54.000 -0.045 0.000 0.832 49 D CB 1.736 42.560 40.800 0.041 0.000 1.086 49 D HN 0.322 nan 8.370 nan 0.000 0.504 50 V N 4.045 123.974 119.914 0.024 0.000 2.288 50 V HA 0.070 4.198 4.120 0.014 0.000 0.266 50 V C 1.101 177.245 176.094 0.083 0.000 1.048 50 V CA -0.134 62.161 62.300 -0.008 0.000 0.842 50 V CB 1.097 32.881 31.823 -0.065 0.000 1.064 50 V HN 0.552 nan 8.190 nan 0.000 0.472 51 S N 3.775 119.453 115.700 -0.037 0.000 2.441 51 S HA 0.142 4.620 4.470 0.014 0.000 0.224 51 S C 0.753 175.324 174.600 -0.049 0.000 1.043 51 S CA 0.227 58.324 58.200 -0.172 0.000 0.948 51 S CB 0.106 63.192 63.200 -0.190 0.000 0.810 51 S HN 0.700 nan 8.310 nan 0.000 0.504 52 N N 0.189 118.897 118.700 0.013 0.000 2.927 52 N HA 0.489 5.237 4.740 0.014 0.000 0.248 52 N C -2.034 173.504 175.510 0.046 0.000 1.443 52 N CA -0.160 52.942 53.050 0.087 0.000 0.870 52 N CB 2.060 40.682 38.487 0.225 0.000 1.444 52 N HN 0.216 nan 8.380 nan 0.000 0.519 53 S N -0.205 115.545 115.700 0.083 0.000 2.556 53 S HA 0.730 5.208 4.470 0.014 0.000 0.280 53 S C -1.418 173.242 174.600 0.101 0.000 1.141 53 S CA -0.965 57.219 58.200 -0.026 0.000 0.883 53 S CB 0.281 63.448 63.200 -0.055 0.000 1.103 53 S HN 0.504 nan 8.310 nan 0.000 0.453 54 F N 0.179 120.153 119.950 0.039 0.000 2.603 54 F HA 0.997 5.530 4.527 0.011 0.000 0.317 54 F C -0.204 175.689 175.800 0.154 0.000 1.066 54 F CA -1.258 56.786 58.000 0.074 0.000 0.941 54 F CB 1.062 40.014 39.000 -0.080 0.000 1.291 54 F HN 0.871 nan 8.300 nan 0.000 0.472 55 A N 1.580 124.634 122.820 0.390 0.000 2.304 55 A HA 0.729 5.057 4.320 0.014 0.000 0.301 55 A C -0.501 177.253 177.584 0.283 0.000 1.132 55 A CA -0.262 51.885 52.037 0.183 0.000 0.819 55 A CB 0.938 19.765 19.000 -0.287 0.000 1.094 55 A HN 1.580 nan 8.150 nan 0.000 0.492 56 V N -0.307 119.680 119.914 0.121 0.000 2.680 56 V HA 0.761 4.890 4.120 0.014 0.000 0.309 56 V C -2.864 173.165 176.094 -0.107 0.000 1.052 56 V CA -2.577 59.718 62.300 -0.008 0.000 0.908 56 V CB 1.550 33.470 31.823 0.162 0.000 1.001 56 V HN 0.723 nan 8.190 nan 0.000 0.431 57 P HA 0.337 nan 4.420 nan 0.000 0.268 57 P C -1.167 176.218 177.300 0.142 0.000 1.204 57 P CA 0.378 63.436 63.100 -0.070 0.000 0.768 57 P CB 0.325 31.941 31.700 -0.140 0.000 0.842 58 F N 2.349 122.323 119.950 0.040 0.000 2.588 58 F HA 0.401 4.936 4.527 0.012 0.000 0.314 58 F C -1.486 174.393 175.800 0.132 0.000 1.134 58 F CA -0.608 57.446 58.000 0.089 0.000 0.961 58 F CB 1.979 40.985 39.000 0.009 0.000 1.239 58 F HN 0.161 nan 8.300 nan 0.000 0.448 59 D N 4.456 124.552 120.400 -0.507 0.000 2.527 59 D HA 0.345 4.993 4.640 0.014 0.000 0.233 59 D C -1.397 174.473 176.300 -0.717 0.000 1.063 59 D CA -0.336 53.409 54.000 -0.424 0.000 0.880 59 D CB 2.545 43.273 40.800 -0.120 0.000 1.457 59 D HN 0.738 nan 8.370 nan 0.000 0.475 60 E N 0.246 120.262 120.200 -0.307 0.000 2.331 60 E HA 0.303 4.662 4.350 0.014 0.000 0.275 60 E C -1.352 175.271 176.600 0.038 0.000 0.895 60 E CA -0.834 55.527 56.400 -0.066 0.000 0.753 60 E CB 2.118 31.880 29.700 0.104 0.000 1.216 60 E HN 0.017 nan 8.360 nan 0.000 0.434 61 D N 1.820 122.259 120.400 0.065 0.000 2.425 61 D HA -0.021 4.627 4.640 0.014 0.000 0.247 61 D C 0.321 176.672 176.300 0.085 0.000 1.147 61 D CA -0.021 54.014 54.000 0.059 0.000 0.879 61 D CB 0.984 41.816 40.800 0.052 0.000 1.179 61 D HN 0.527 nan 8.370 nan 0.000 0.456 62 D N 2.469 122.912 120.400 0.071 0.000 2.349 62 D HA -0.048 4.601 4.640 0.014 0.000 0.224 62 D C 0.797 177.134 176.300 0.062 0.000 1.029 62 D CA 0.648 54.695 54.000 0.078 0.000 0.879 62 D CB 0.174 41.015 40.800 0.068 0.000 0.906 62 D HN 0.324 nan 8.370 nan 0.000 0.528 63 K N -0.887 119.545 120.400 0.054 0.000 2.387 63 K HA 0.054 4.383 4.320 0.014 0.000 0.197 63 K C -0.140 176.489 176.600 0.049 0.000 1.127 63 K CA 0.176 56.489 56.287 0.043 0.000 0.950 63 K CB 0.813 33.332 32.500 0.031 0.000 1.017 63 K HN -0.031 nan 8.250 nan 0.000 0.519 64 D N 1.670 122.105 120.400 0.058 0.000 2.346 64 D HA -0.013 4.635 4.640 0.014 0.000 0.255 64 D C -0.289 176.076 176.300 0.107 0.000 1.276 64 D CA -0.306 53.735 54.000 0.069 0.000 0.941 64 D CB 0.790 41.620 40.800 0.050 0.000 1.199 64 D HN 0.073 nan 8.370 nan 0.000 0.537 65 D N 1.471 121.953 120.400 0.137 0.000 2.358 65 D HA -0.128 4.521 4.640 0.014 0.000 0.241 65 D C 0.892 177.386 176.300 0.323 0.000 1.094 65 D CA 0.187 54.315 54.000 0.214 0.000 0.907 65 D CB -0.056 40.869 40.800 0.209 0.000 0.893 65 D HN 0.210 nan 8.370 nan 0.000 0.528 66 S N -0.805 115.037 115.700 0.237 0.000 2.522 66 S HA 0.003 4.482 4.470 0.014 0.000 0.227 66 S C 1.002 175.681 174.600 0.132 0.000 0.986 66 S CA -0.297 58.054 58.200 0.251 0.000 0.929 66 S CB -0.201 63.077 63.200 0.131 0.000 0.769 66 S HN 0.087 nan 8.310 nan 0.000 0.529 67 V N 4.919 124.899 119.914 0.110 0.000 2.322 67 V HA 0.414 4.543 4.120 0.014 0.000 0.258 67 V C -0.134 176.023 176.094 0.105 0.000 1.074 67 V CA -0.700 61.606 62.300 0.011 0.000 0.909 67 V CB -0.908 30.921 31.823 0.010 0.000 1.090 67 V HN 0.652 nan 8.190 nan 0.000 0.486 68 W N 4.770 126.049 121.300 -0.035 0.000 3.075 68 W HA 0.770 5.434 4.660 0.006 0.000 0.334 68 W C -2.175 174.306 176.519 -0.064 0.000 1.243 68 W CA -1.580 55.680 57.345 -0.142 0.000 1.170 68 W CB 1.811 31.188 29.460 -0.138 0.000 1.452 68 W HN 0.344 nan 8.180 nan 0.000 0.572 69 F N 2.681 122.609 119.950 -0.037 0.000 2.591 69 F HA 0.735 5.269 4.527 0.010 0.000 0.309 69 F C -2.087 173.810 175.800 0.161 0.000 1.098 69 F CA -1.114 56.862 58.000 -0.039 0.000 0.937 69 F CB 1.983 40.906 39.000 -0.129 0.000 1.250 69 F HN 0.406 nan 8.300 nan 0.000 0.447 70 L N 5.010 125.930 121.223 -0.504 0.000 2.408 70 L HA 0.490 4.839 4.340 0.014 0.000 0.268 70 L C -1.405 174.963 176.870 -0.836 0.000 0.986 70 L CA -0.543 54.153 54.840 -0.239 0.000 0.820 70 L CB 1.605 43.798 42.059 0.224 0.000 1.303 70 L HN 0.649 nan 8.230 nan 0.000 0.411 71 D N 2.699 122.883 120.400 -0.361 0.000 2.453 71 D HA 0.055 4.704 4.640 0.014 0.000 0.223 71 D C 1.167 177.499 176.300 0.054 0.000 1.183 71 D CA 0.100 54.032 54.000 -0.113 0.000 0.933 71 D CB 0.505 41.451 40.800 0.242 0.000 1.038 71 D HN 0.683 nan 8.370 nan 0.000 0.513 72 H N 2.653 121.723 119.070 -0.000 0.000 2.457 72 H HA -0.076 4.490 4.556 0.018 0.000 0.294 72 H C 0.393 175.814 175.328 0.156 0.000 1.064 72 H CA 0.719 56.832 56.048 0.107 0.000 1.330 72 H CB 0.428 30.303 29.762 0.188 0.000 1.395 72 H HN 0.351 nan 8.280 nan 0.000 0.541 73 D N 0.757 120.879 120.400 -0.464 0.000 2.097 73 D HA -0.176 4.472 4.640 0.014 0.000 0.195 73 D C 1.985 178.275 176.300 -0.017 0.000 0.989 73 D CA 1.146 54.978 54.000 -0.280 0.000 0.827 73 D CB -0.563 40.119 40.800 -0.196 0.000 0.966 73 D HN 0.402 nan 8.370 nan 0.000 0.456 74 Y N 2.029 122.300 120.300 -0.048 0.000 2.081 74 Y HA -0.288 4.273 4.550 0.019 0.000 0.280 74 Y C 2.373 178.258 175.900 -0.025 0.000 1.163 74 Y CA 1.792 59.883 58.100 -0.015 0.000 1.135 74 Y CB -0.381 38.100 38.460 0.036 0.000 0.970 74 Y HN -0.018 nan 8.280 nan 0.000 0.498 75 L N 0.147 121.523 121.223 0.255 0.000 2.046 75 L HA -0.143 4.206 4.340 0.014 0.000 0.208 75 L C 1.793 178.687 176.870 0.040 0.000 1.077 75 L CA 2.102 57.074 54.840 0.220 0.000 0.747 75 L CB -1.280 40.875 42.059 0.160 0.000 0.896 75 L HN 0.261 nan 8.230 nan 0.000 0.432 76 E N 0.170 120.381 120.200 0.018 0.000 2.077 76 E HA -0.187 4.172 4.350 0.014 0.000 0.193 76 E C 1.947 178.564 176.600 0.028 0.000 0.989 76 E CA 1.239 57.690 56.400 0.084 0.000 0.800 76 E CB -0.205 29.596 29.700 0.169 0.000 0.746 76 E HN 0.610 nan 8.360 nan 0.000 0.452 77 N N 0.709 119.360 118.700 -0.080 0.000 2.084 77 N HA -0.173 4.576 4.740 0.014 0.000 0.190 77 N C 1.794 177.159 175.510 -0.242 0.000 1.030 77 N CA 1.125 54.084 53.050 -0.152 0.000 0.849 77 N CB -0.313 38.056 38.487 -0.196 0.000 1.012 77 N HN 0.117 nan 8.380 nan 0.000 0.423 78 M N 0.010 119.337 119.600 -0.454 0.000 2.159 78 M HA -0.126 4.363 4.480 0.014 0.000 0.263 78 M C 1.920 177.951 176.300 -0.448 0.000 1.063 78 M CA 1.267 56.174 55.300 -0.655 0.000 1.110 78 M CB -0.673 31.167 32.600 -1.266 0.000 1.374 78 M HN 0.202 nan 8.290 nan 0.000 0.411 79 Y N 0.309 120.345 120.300 -0.441 0.000 2.200 79 Y HA 0.065 4.622 4.550 0.012 0.000 0.290 79 Y C 2.077 177.992 175.900 0.025 0.000 1.137 79 Y CA 1.626 59.658 58.100 -0.113 0.000 1.163 79 Y CB -1.099 37.392 38.460 0.051 0.000 0.988 79 Y HN 0.269 nan 8.280 nan 0.000 0.518 80 G N 0.794 109.504 108.800 -0.149 0.000 2.476 80 G HA2 -0.303 3.665 3.960 0.014 0.000 0.218 80 G HA3 -0.303 3.665 3.960 0.014 0.000 0.218 80 G C 1.580 176.394 174.900 -0.142 0.000 1.164 80 G CA 1.556 46.541 45.100 -0.192 0.000 0.768 80 G HN 0.355 nan 8.290 nan 0.000 0.560 81 M N -0.189 119.362 119.600 -0.083 0.000 2.108 81 M HA 0.007 4.495 4.480 0.014 0.000 0.261 81 M C 2.462 178.754 176.300 -0.012 0.000 1.066 81 M CA 1.073 56.342 55.300 -0.052 0.000 1.107 81 M CB -1.395 31.173 32.600 -0.053 0.000 1.356 81 M HN 0.266 nan 8.290 nan 0.000 0.406 82 F N 1.044 120.892 119.950 -0.169 0.000 2.126 82 F HA -0.234 4.299 4.527 0.011 0.000 0.299 82 F C 2.538 178.268 175.800 -0.118 0.000 1.096 82 F CA 1.412 59.359 58.000 -0.087 0.000 1.255 82 F CB -0.300 38.730 39.000 0.049 0.000 0.997 82 F HN 0.167 nan 8.300 nan 0.000 0.479 83 K N 0.114 120.479 120.400 -0.059 0.000 2.147 83 K HA -0.200 4.129 4.320 0.014 0.000 0.205 83 K C 1.854 178.411 176.600 -0.073 0.000 1.049 83 K CA 1.241 57.461 56.287 -0.112 0.000 0.936 83 K CB -0.184 32.166 32.500 -0.250 0.000 0.722 83 K HN 0.175 nan 8.250 nan 0.000 0.446 84 K N 0.360 120.711 120.400 -0.083 0.000 2.280 84 K HA -0.126 4.203 4.320 0.014 0.000 0.202 84 K C 1.722 178.277 176.600 -0.074 0.000 1.047 84 K CA 1.281 57.524 56.287 -0.074 0.000 0.942 84 K CB 0.205 32.658 32.500 -0.078 0.000 0.739 84 K HN 0.115 nan 8.250 nan 0.000 0.457 85 V N -2.889 116.968 119.914 -0.094 0.000 3.949 85 V HA 0.110 4.238 4.120 0.014 0.000 0.195 85 V C 0.400 176.449 176.094 -0.075 0.000 1.114 85 V CA -0.575 61.661 62.300 -0.106 0.000 1.384 85 V CB -0.549 31.169 31.823 -0.174 0.000 1.685 85 V HN -0.006 nan 8.190 nan 0.000 0.492 86 N N 2.135 120.782 118.700 -0.089 0.000 2.359 86 N HA 0.230 4.978 4.740 0.014 0.000 0.261 86 N C 0.523 176.054 175.510 0.035 0.000 1.267 86 N CA 0.753 53.795 53.050 -0.013 0.000 0.864 86 N CB 1.119 39.626 38.487 0.033 0.000 1.063 86 N HN 0.807 nan 8.380 nan 0.000 0.474 87 A N 3.500 126.338 122.820 0.030 0.000 2.290 87 A HA -0.121 4.208 4.320 0.014 0.000 0.308 87 A C 0.967 178.599 177.584 0.080 0.000 1.246 87 A CA 0.179 52.241 52.037 0.042 0.000 0.929 87 A CB 0.023 19.043 19.000 0.033 0.000 1.125 87 A HN 0.788 nan 8.150 nan 0.000 0.522 88 R N 0.603 121.153 120.500 0.083 0.000 2.630 88 R HA 0.071 4.420 4.340 0.014 0.000 0.286 88 R C -0.657 175.725 176.300 0.138 0.000 1.391 88 R CA 0.531 56.701 56.100 0.117 0.000 1.027 88 R CB -0.637 29.725 30.300 0.104 0.000 1.099 88 R HN 0.657 nan 8.270 nan 0.000 0.525 89 E N 3.035 123.346 120.200 0.186 0.000 2.207 89 E HA 0.370 4.729 4.350 0.014 0.000 0.270 89 E C -0.503 176.266 176.600 0.282 0.000 0.927 89 E CA -0.865 55.654 56.400 0.198 0.000 0.799 89 E CB 1.968 31.796 29.700 0.213 0.000 1.172 89 E HN 0.416 nan 8.360 nan 0.000 0.404 90 R N 1.501 122.126 120.500 0.209 0.000 2.854 90 R HA 0.476 4.824 4.340 0.014 0.000 0.271 90 R C -0.303 175.996 176.300 -0.002 0.000 0.996 90 R CA -1.010 55.202 56.100 0.185 0.000 0.961 90 R CB 1.460 31.891 30.300 0.219 0.000 1.182 90 R HN 0.466 nan 8.270 nan 0.000 0.479 91 I N 2.611 123.046 120.570 -0.225 0.000 2.664 91 I HA -0.091 4.087 4.170 0.014 0.000 0.284 91 I C 1.387 177.490 176.117 -0.023 0.000 1.154 91 I CA 0.296 61.459 61.300 -0.227 0.000 1.402 91 I CB 0.576 38.380 38.000 -0.327 0.000 1.395 91 I HN 0.506 nan 8.210 nan 0.000 0.545 92 V N 2.503 122.382 119.914 -0.059 0.000 3.548 92 V HA 0.669 4.798 4.120 0.014 0.000 0.279 92 V C 0.643 176.706 176.094 -0.052 0.000 1.446 92 V CA 0.582 62.820 62.300 -0.103 0.000 1.023 92 V CB 0.007 31.622 31.823 -0.347 0.000 0.820 92 V HN 0.903 nan 8.190 nan 0.000 0.438 93 G N -0.356 108.450 108.800 0.011 0.000 2.441 93 G HA2 0.411 4.380 3.960 0.014 0.000 0.225 93 G HA3 0.411 4.380 3.960 0.014 0.000 0.225 93 G C -1.790 173.242 174.900 0.219 0.000 1.200 93 G CA -0.042 45.147 45.100 0.148 0.000 0.947 93 G HN 0.812 nan 8.290 nan 0.000 0.484 94 W N -1.099 120.147 121.300 -0.091 0.000 3.018 94 W HA 0.816 5.484 4.660 0.013 0.000 0.382 94 W C -1.593 174.884 176.519 -0.069 0.000 1.161 94 W CA -1.257 56.003 57.345 -0.142 0.000 1.144 94 W CB 0.483 29.823 29.460 -0.201 0.000 1.499 94 W HN 1.147 nan 8.180 nan 0.000 0.596 95 Y N -0.223 120.018 120.300 -0.098 0.000 2.655 95 Y HA 0.752 5.311 4.550 0.015 0.000 0.336 95 Y C -1.207 174.576 175.900 -0.196 0.000 1.154 95 Y CA -1.344 56.535 58.100 -0.369 0.000 1.055 95 Y CB 1.442 39.754 38.460 -0.248 0.000 1.295 95 Y HN 0.820 nan 8.280 nan 0.000 0.465 96 H N -2.756 116.213 119.070 -0.168 0.000 3.003 96 H HA 0.487 5.051 4.556 0.014 0.000 0.327 96 H C -0.865 174.425 175.328 -0.064 0.000 1.353 96 H CA -0.562 55.382 56.048 -0.172 0.000 1.142 96 H CB 1.296 30.843 29.762 -0.358 0.000 1.864 96 H HN 0.688 nan 8.280 nan 0.000 0.529 97 T N -0.604 114.015 114.554 0.109 0.000 3.244 97 T HA 0.387 4.746 4.350 0.014 0.000 0.254 97 T C 1.423 176.098 174.700 -0.043 0.000 1.024 97 T CA 0.010 62.072 62.100 -0.063 0.000 0.920 97 T CB -0.751 67.998 68.868 -0.198 0.000 1.042 97 T HN 1.137 nan 8.240 nan 0.000 0.572 98 G N 3.441 112.330 108.800 0.149 0.000 2.698 98 G HA2 -0.325 3.643 3.960 0.014 0.000 0.346 98 G HA3 -0.325 3.643 3.960 0.014 0.000 0.346 98 G C -0.693 174.307 174.900 0.167 0.000 1.287 98 G CA 0.652 45.879 45.100 0.212 0.000 0.990 98 G HN 0.485 nan 8.290 nan 0.000 0.545 99 P HA 0.130 nan 4.420 nan 0.000 0.229 99 P C 0.566 177.889 177.300 0.038 0.000 1.160 99 P CA 1.214 64.318 63.100 0.006 0.000 0.777 99 P CB 0.183 31.873 31.700 -0.017 0.000 0.814 100 K N -0.310 120.147 120.400 0.096 0.000 2.238 100 K HA 0.416 4.744 4.320 0.014 0.000 0.239 100 K C 0.321 177.012 176.600 0.153 0.000 0.987 100 K CA -1.241 55.091 56.287 0.074 0.000 0.857 100 K CB 1.417 33.932 32.500 0.025 0.000 1.154 100 K HN -0.091 nan 8.250 nan 0.000 0.439 101 L N 1.977 123.200 121.223 0.001 0.000 2.558 101 L HA -0.098 4.251 4.340 0.014 0.000 0.301 101 L C 0.516 177.450 176.870 0.108 0.000 1.267 101 L CA 0.926 55.742 54.840 -0.040 0.000 0.854 101 L CB -0.078 41.846 42.059 -0.225 0.000 1.103 101 L HN 0.471 nan 8.230 nan 0.000 0.522 102 H N 2.074 121.089 119.070 -0.092 0.000 2.621 102 H HA 0.210 4.775 4.556 0.016 0.000 0.360 102 H C 0.137 175.457 175.328 -0.013 0.000 1.163 102 H CA -1.159 54.846 56.048 -0.071 0.000 1.194 102 H CB 1.950 31.622 29.762 -0.151 0.000 1.649 102 H HN 0.517 nan 8.280 nan 0.000 0.532 103 K N 1.165 121.622 120.400 0.095 0.000 2.089 103 K HA -0.180 4.149 4.320 0.014 0.000 0.210 103 K C 1.189 177.855 176.600 0.110 0.000 1.048 103 K CA 1.696 58.035 56.287 0.085 0.000 0.926 103 K CB -0.219 32.323 32.500 0.070 0.000 0.714 103 K HN 0.614 nan 8.250 nan 0.000 0.448 104 N N 0.768 119.531 118.700 0.105 0.000 2.412 104 N HA -0.077 4.672 4.740 0.014 0.000 0.184 104 N C 0.786 176.276 175.510 -0.033 0.000 1.101 104 N CA 0.549 53.626 53.050 0.044 0.000 0.881 104 N CB -0.101 38.371 38.487 -0.025 0.000 0.969 104 N HN -0.000 nan 8.380 nan 0.000 0.459 105 D N 0.999 121.451 120.400 0.087 0.000 2.203 105 D HA -0.134 4.515 4.640 0.014 0.000 0.199 105 D C 1.616 178.190 176.300 0.456 0.000 0.997 105 D CA 0.636 54.824 54.000 0.314 0.000 0.863 105 D CB 0.066 41.074 40.800 0.347 0.000 0.928 105 D HN 0.248 nan 8.370 nan 0.000 0.458 106 I N 0.897 121.629 120.570 0.271 0.000 2.252 106 I HA -0.171 4.007 4.170 0.014 0.000 0.245 106 I C 2.400 178.536 176.117 0.032 0.000 1.102 106 I CA 0.673 61.977 61.300 0.007 0.000 1.385 106 I CB -1.076 36.856 38.000 -0.112 0.000 1.064 106 I HN -0.112 nan 8.210 nan 0.000 0.414 107 A N 0.998 123.867 122.820 0.082 0.000 1.873 107 A HA -0.154 4.174 4.320 0.014 0.000 0.215 107 A C 2.338 179.982 177.584 0.099 0.000 1.186 107 A CA 1.269 53.410 52.037 0.174 0.000 0.616 107 A CB -0.779 18.455 19.000 0.390 0.000 0.823 107 A HN 0.358 nan 8.150 nan 0.000 0.442 108 I N 0.038 120.435 120.570 -0.288 0.000 2.151 108 I HA -0.326 3.853 4.170 0.014 0.000 0.243 108 I C 2.439 178.220 176.117 -0.561 0.000 1.080 108 I CA 1.871 62.716 61.300 -0.758 0.000 1.339 108 I CB -0.561 36.696 38.000 -1.238 0.000 1.039 108 I HN 0.405 nan 8.210 nan 0.000 0.409 109 N N 0.812 119.386 118.700 -0.210 0.000 2.149 109 N HA -0.217 4.532 4.740 0.014 0.000 0.188 109 N C 1.779 177.283 175.510 -0.010 0.000 1.019 109 N CA 1.386 54.462 53.050 0.043 0.000 0.857 109 N CB -0.047 38.749 38.487 0.516 0.000 0.997 109 N HN 0.224 nan 8.380 nan 0.000 0.426 110 E N 0.499 120.700 120.200 0.002 0.000 2.077 110 E HA -0.173 4.186 4.350 0.014 0.000 0.193 110 E C 2.083 178.682 176.600 -0.001 0.000 0.989 110 E CA 0.450 56.857 56.400 0.011 0.000 0.800 110 E CB -0.532 29.186 29.700 0.029 0.000 0.746 110 E HN 0.467 nan 8.360 nan 0.000 0.452 111 L N 0.297 121.528 121.223 0.013 0.000 1.989 111 L HA -0.214 4.135 4.340 0.014 0.000 0.211 111 L C 2.334 179.209 176.870 0.008 0.000 1.071 111 L CA 1.304 56.157 54.840 0.023 0.000 0.749 111 L CB -0.162 41.970 42.059 0.122 0.000 0.890 111 L HN 0.111 nan 8.230 nan 0.000 0.431 112 M N -0.438 119.125 119.600 -0.061 0.000 2.267 112 M HA -0.243 4.246 4.480 0.014 0.000 0.263 112 M C 2.114 178.481 176.300 0.112 0.000 1.063 112 M CA 1.593 56.915 55.300 0.037 0.000 1.090 112 M CB -1.021 31.462 32.600 -0.195 0.000 1.392 112 M HN 0.228 nan 8.290 nan 0.000 0.422 113 K N -0.309 120.117 120.400 0.043 0.000 2.362 113 K HA -0.076 4.253 4.320 0.014 0.000 0.200 113 K C 1.990 178.577 176.600 -0.023 0.000 1.046 113 K CA 0.631 56.948 56.287 0.050 0.000 0.952 113 K CB 0.004 32.527 32.500 0.039 0.000 0.753 113 K HN 0.307 nan 8.250 nan 0.000 0.466 114 R N -0.686 119.735 120.500 -0.133 0.000 2.127 114 R HA -0.169 4.179 4.340 0.014 0.000 0.238 114 R C 1.250 177.301 176.300 -0.414 0.000 1.134 114 R CA 1.508 57.397 56.100 -0.353 0.000 0.975 114 R CB -0.133 29.798 30.300 -0.615 0.000 0.865 114 R HN 0.304 nan 8.270 nan 0.000 0.447 115 Y N -2.225 118.079 120.300 0.008 0.000 2.507 115 Y HA 0.189 4.749 4.550 0.016 0.000 0.263 115 Y C 0.550 176.469 175.900 0.030 0.000 1.093 115 Y CA -0.379 57.727 58.100 0.011 0.000 1.285 115 Y CB 0.790 39.238 38.460 -0.019 0.000 1.115 115 Y HN -0.008 nan 8.280 nan 0.000 0.533 116 C N 1.556 120.970 119.300 0.189 0.000 2.727 116 C HA 0.345 4.813 4.460 0.014 0.000 0.369 116 C C -2.030 173.062 174.990 0.171 0.000 1.067 116 C CA -1.788 57.350 59.018 0.200 0.000 1.273 116 C CB 0.734 28.633 27.740 0.265 0.000 1.778 116 C HN 0.088 nan 8.230 nan 0.000 0.467 117 P HA -0.033 nan 4.420 nan 0.000 0.218 117 P C 0.312 177.684 177.300 0.119 0.000 1.149 117 P CA 1.419 64.562 63.100 0.072 0.000 0.817 117 P CB 0.080 31.789 31.700 0.015 0.000 0.785 118 N N -0.469 118.345 118.700 0.190 0.000 2.920 118 N HA 0.066 4.815 4.740 0.014 0.000 0.310 118 N C -0.083 175.665 175.510 0.396 0.000 1.384 118 N CA 0.053 53.277 53.050 0.290 0.000 1.083 118 N CB -0.145 38.548 38.487 0.343 0.000 1.389 118 N HN 0.040 nan 8.380 nan 0.000 0.521 119 S N 0.072 115.956 115.700 0.307 0.000 2.563 119 S HA 0.147 4.626 4.470 0.014 0.000 0.284 119 S C 0.155 174.918 174.600 0.272 0.000 1.331 119 S CA -0.102 58.278 58.200 0.299 0.000 1.047 119 S CB 0.618 64.016 63.200 0.329 0.000 0.859 119 S HN 0.055 nan 8.310 nan 0.000 0.514 120 V N 5.940 125.956 119.914 0.170 0.000 2.487 120 V HA 0.397 4.525 4.120 0.014 0.000 0.298 120 V C 0.065 176.104 176.094 -0.092 0.000 1.028 120 V CA -0.834 61.506 62.300 0.066 0.000 0.860 120 V CB 1.573 33.375 31.823 -0.034 0.000 0.991 120 V HN 0.940 nan 8.190 nan 0.000 0.427 121 L N 6.067 127.150 121.223 -0.234 0.000 2.380 121 L HA 0.559 4.908 4.340 0.014 0.000 0.273 121 L C -0.867 175.700 176.870 -0.504 0.000 1.138 121 L CA -0.005 54.371 54.840 -0.774 0.000 0.832 121 L CB 1.411 42.878 42.059 -0.987 0.000 1.124 121 L HN 0.443 nan 8.230 nan 0.000 0.454 122 V N 6.629 126.226 119.914 -0.528 0.000 2.443 122 V HA 0.324 4.452 4.120 0.014 0.000 0.293 122 V C 0.168 176.001 176.094 -0.435 0.000 1.021 122 V CA -0.466 61.623 62.300 -0.351 0.000 0.848 122 V CB 1.744 33.420 31.823 -0.246 0.000 0.998 122 V HN 0.563 nan 8.190 nan 0.000 0.424 123 I N 6.108 126.432 120.570 -0.409 0.000 2.294 123 I HA 0.312 4.491 4.170 0.014 0.000 0.295 123 I C -0.118 175.816 176.117 -0.304 0.000 1.098 123 I CA -0.003 60.991 61.300 -0.510 0.000 1.277 123 I CB 0.622 38.345 38.000 -0.462 0.000 1.434 123 I HN 0.456 nan 8.210 nan 0.000 0.498 124 I N 6.025 126.427 120.570 -0.279 0.000 2.322 124 I HA 0.043 4.222 4.170 0.014 0.000 0.292 124 I C 0.612 176.602 176.117 -0.211 0.000 1.060 124 I CA 0.021 61.187 61.300 -0.223 0.000 1.309 124 I CB 0.352 38.206 38.000 -0.244 0.000 1.415 124 I HN 0.530 nan 8.210 nan 0.000 0.492 125 D N 6.029 126.319 120.400 -0.182 0.000 2.348 125 D HA 0.011 4.660 4.640 0.014 0.000 0.253 125 D C 0.569 176.752 176.300 -0.195 0.000 1.161 125 D CA 0.175 54.068 54.000 -0.178 0.000 0.876 125 D CB 1.966 42.690 40.800 -0.127 0.000 1.160 125 D HN 0.340 nan 8.370 nan 0.000 0.459 126 V N 4.380 124.130 119.914 -0.273 0.000 3.307 126 V HA 0.081 4.210 4.120 0.014 0.000 0.253 126 V C 0.726 176.706 176.094 -0.191 0.000 1.149 126 V CA 0.503 62.621 62.300 -0.303 0.000 1.112 126 V CB -0.094 31.329 31.823 -0.666 0.000 0.777 126 V HN 0.395 nan 8.190 nan 0.000 0.464 127 K N 1.930 122.231 120.400 -0.165 0.000 2.448 127 K HA 0.142 4.471 4.320 0.014 0.000 0.278 127 K C -1.520 175.044 176.600 -0.060 0.000 1.009 127 K CA -0.383 55.854 56.287 -0.084 0.000 0.995 127 K CB 0.778 33.237 32.500 -0.067 0.000 0.917 127 K HN 0.245 nan 8.250 nan 0.000 0.481 128 P HA -0.076 nan 4.420 nan 0.000 0.216 128 P C -0.436 176.848 177.300 -0.027 0.000 1.154 128 P CA 1.030 64.113 63.100 -0.028 0.000 0.857 128 P CB 0.242 31.935 31.700 -0.012 0.000 0.787 129 K N 1.224 121.612 120.400 -0.020 0.000 2.686 129 K HA 0.106 4.435 4.320 0.014 0.000 0.244 129 K C 0.021 176.606 176.600 -0.024 0.000 1.262 129 K CA 0.280 56.556 56.287 -0.018 0.000 1.199 129 K CB -0.473 32.021 32.500 -0.011 0.000 1.428 129 K HN 0.195 nan 8.250 nan 0.000 0.247 133 L N 1.492 122.675 121.223 -0.067 0.000 2.628 133 L HA 0.120 4.469 4.340 0.014 0.000 0.292 133 L C -0.308 176.512 176.870 -0.084 0.000 1.250 133 L CA -0.540 54.254 54.840 -0.076 0.000 0.892 133 L CB 0.922 42.931 42.059 -0.084 0.000 1.138 133 L HN 0.477 nan 8.230 nan 0.000 0.502 134 P HA 0.005 nan 4.420 nan 0.000 0.227 134 P C 0.090 177.317 177.300 -0.122 0.000 1.161 134 P CA 0.455 63.494 63.100 -0.102 0.000 0.788 134 P CB -0.021 31.619 31.700 -0.100 0.000 0.822 135 T N -2.364 112.114 114.554 -0.126 0.000 2.895 135 T HA 0.506 4.864 4.350 0.014 0.000 0.283 135 T C -0.579 174.037 174.700 -0.141 0.000 1.014 135 T CA -0.725 61.287 62.100 -0.147 0.000 1.037 135 T CB 2.308 71.082 68.868 -0.156 0.000 1.006 135 T HN -0.116 nan 8.240 nan 0.000 0.468 136 E N 1.020 121.128 120.200 -0.152 0.000 2.460 136 E HA 0.514 4.872 4.350 0.014 0.000 0.249 136 E C -0.588 175.861 176.600 -0.252 0.000 0.962 136 E CA -0.709 55.589 56.400 -0.170 0.000 0.787 136 E CB 1.302 30.966 29.700 -0.060 0.000 1.341 136 E HN 0.969 nan 8.360 nan 0.000 0.407 137 A N 3.175 125.820 122.820 -0.292 0.000 2.351 137 A HA 0.551 4.879 4.320 0.014 0.000 0.257 137 A C -1.067 176.220 177.584 -0.494 0.000 1.087 137 A CA 0.282 52.153 52.037 -0.277 0.000 0.798 137 A CB 0.272 19.152 19.000 -0.200 0.000 1.033 137 A HN 0.593 nan 8.150 nan 0.000 0.488 138 Y N -0.841 119.288 120.300 -0.285 0.000 2.644 138 Y HA 0.724 5.282 4.550 0.015 0.000 0.338 138 Y C -0.306 175.571 175.900 -0.038 0.000 1.119 138 Y CA -0.673 57.282 58.100 -0.241 0.000 1.060 138 Y CB 2.198 40.334 38.460 -0.541 0.000 1.294 138 Y HN 0.698 nan 8.280 nan 0.000 0.472 139 I N 0.367 121.169 120.570 0.387 0.000 2.775 139 I HA 0.336 4.514 4.170 0.014 0.000 0.295 139 I C -1.217 175.157 176.117 0.427 0.000 1.287 139 I CA -0.467 61.067 61.300 0.390 0.000 1.029 139 I CB 1.967 40.098 38.000 0.218 0.000 1.282 139 I HN 0.566 nan 8.210 nan 0.000 0.426 140 S N 5.366 121.224 115.700 0.262 0.000 2.481 140 S HA 0.532 5.010 4.470 0.014 0.000 0.276 140 S C -0.692 173.907 174.600 -0.002 0.000 1.247 140 S CA -0.360 57.791 58.200 -0.082 0.000 1.053 140 S CB 0.326 63.376 63.200 -0.251 0.000 0.925 140 S HN 0.356 nan 8.310 nan 0.000 0.491 141 V N 4.963 124.869 119.914 -0.012 0.000 2.630 141 V HA 0.439 4.567 4.120 0.014 0.000 0.305 141 V C 0.173 176.252 176.094 -0.024 0.000 1.046 141 V CA -0.914 61.391 62.300 0.009 0.000 0.934 141 V CB 1.745 33.592 31.823 0.039 0.000 1.003 141 V HN 0.899 nan 8.190 nan 0.000 0.451 142 E N 2.826 123.019 120.200 -0.013 0.000 2.044 142 E HA 0.255 4.613 4.350 0.014 0.000 0.282 142 E C 0.069 176.666 176.600 -0.005 0.000 1.031 142 E CA -0.241 56.149 56.400 -0.017 0.000 0.824 142 E CB 0.547 30.240 29.700 -0.013 0.000 1.076 142 E HN 0.713 nan 8.360 nan 0.000 0.395 151 T N -1.077 113.476 114.554 -0.001 0.000 2.380 151 T HA 0.069 4.428 4.350 0.014 0.000 0.190 151 T C 0.527 175.223 174.700 -0.007 0.000 1.176 151 T CA 1.072 63.169 62.100 -0.003 0.000 3.478 151 T CB -0.834 68.031 68.868 -0.005 0.000 0.761 151 T HN 0.592 nan 8.240 nan 0.000 0.276 152 S N 2.857 118.554 115.700 -0.006 0.000 2.632 152 S HA 0.577 5.055 4.470 0.014 0.000 0.267 152 S C -0.148 174.437 174.600 -0.025 0.000 1.193 152 S CA -0.778 57.415 58.200 -0.011 0.000 1.003 152 S CB 0.694 63.891 63.200 -0.005 0.000 1.073 152 S HN 0.912 nan 8.310 nan 0.000 0.553 153 K N 0.164 120.539 120.400 -0.041 0.000 2.553 153 K HA 0.502 4.830 4.320 0.014 0.000 0.250 153 K C -1.447 175.084 176.600 -0.115 0.000 0.953 153 K CA -0.401 55.839 56.287 -0.079 0.000 0.800 153 K CB 1.913 34.356 32.500 -0.094 0.000 1.243 153 K HN 0.662 nan 8.250 nan 0.000 0.435 154 T N 1.858 116.332 114.554 -0.134 0.000 2.769 154 T HA 0.542 4.901 4.350 0.014 0.000 0.306 154 T C -1.799 172.831 174.700 -0.118 0.000 1.400 154 T CA -0.567 61.449 62.100 -0.141 0.000 1.007 154 T CB 0.422 69.282 68.868 -0.013 0.000 1.392 154 T HN 0.239 nan 8.240 nan 0.000 0.500 155 F N 2.715 122.687 119.950 0.036 0.000 2.410 155 F HA 0.467 5.002 4.527 0.013 0.000 0.349 155 F C 0.756 176.623 175.800 0.112 0.000 1.117 155 F CA -0.868 57.171 58.000 0.065 0.000 1.104 155 F CB 1.305 40.290 39.000 -0.025 0.000 1.122 155 F HN 0.603 nan 8.300 nan 0.000 0.483 156 E N 3.102 123.497 120.200 0.326 0.000 2.227 156 E HA 0.293 4.651 4.350 0.014 0.000 0.268 156 E C -0.944 175.706 176.600 0.083 0.000 0.990 156 E CA -0.806 55.712 56.400 0.197 0.000 0.856 156 E CB 0.941 30.727 29.700 0.142 0.000 1.159 156 E HN 0.492 nan 8.360 nan 0.000 0.401 157 H N 1.147 120.208 119.070 -0.014 0.000 2.722 157 H HA 0.233 4.797 4.556 0.015 0.000 0.328 157 H C -0.555 174.666 175.328 -0.177 0.000 1.067 157 H CA -0.168 55.719 56.048 -0.268 0.000 1.447 157 H CB 1.339 30.950 29.762 -0.252 0.000 1.469 157 H HN 0.235 nan 8.280 nan 0.000 0.544 158 V N 3.458 123.299 119.914 -0.121 0.000 2.628 158 V HA 0.068 4.197 4.120 0.014 0.000 0.306 158 V C 0.427 176.462 176.094 -0.099 0.000 1.045 158 V CA -0.952 61.306 62.300 -0.070 0.000 0.905 158 V CB 1.999 33.792 31.823 -0.050 0.000 0.997 158 V HN 0.808 nan 8.190 nan 0.000 0.436 159 T N 3.829 118.340 114.554 -0.072 0.000 2.866 159 T HA 0.224 4.582 4.350 0.014 0.000 0.293 159 T C 0.261 174.901 174.700 -0.100 0.000 1.005 159 T CA 0.363 62.413 62.100 -0.084 0.000 1.162 159 T CB 0.138 68.968 68.868 -0.063 0.000 0.968 159 T HN 0.951 nan 8.240 nan 0.000 0.530 160 S N 2.822 118.453 115.700 -0.116 0.000 2.571 160 S HA 0.656 5.135 4.470 0.014 0.000 0.284 160 S C -0.941 173.588 174.600 -0.119 0.000 1.128 160 S CA -1.065 57.060 58.200 -0.124 0.000 0.970 160 S CB 1.979 65.091 63.200 -0.147 0.000 1.039 160 S HN 0.818 nan 8.310 nan 0.000 0.485 161 E N 2.594 122.722 120.200 -0.120 0.000 2.445 161 E HA 0.695 5.053 4.350 0.014 0.000 0.273 161 E C -1.189 175.326 176.600 -0.141 0.000 0.961 161 E CA -1.237 55.093 56.400 -0.118 0.000 0.807 161 E CB 1.218 30.856 29.700 -0.103 0.000 1.362 161 E HN 0.574 nan 8.360 nan 0.000 0.453 162 I N 0.177 120.665 120.570 -0.137 0.000 2.437 162 I HA 0.581 4.760 4.170 0.014 0.000 0.298 162 I C 0.035 176.042 176.117 -0.182 0.000 0.984 162 I CA -0.380 60.822 61.300 -0.163 0.000 1.214 162 I CB 1.881 39.807 38.000 -0.124 0.000 1.365 162 I HN 0.766 nan 8.210 nan 0.000 0.469 163 G N 4.659 113.296 108.800 -0.272 0.000 3.532 163 G HA2 0.504 4.473 3.960 0.014 0.000 0.272 163 G HA3 0.504 4.473 3.960 0.014 0.000 0.272 163 G C -0.974 173.752 174.900 -0.289 0.000 3.843 163 G CA -0.274 44.688 45.100 -0.231 0.000 0.482 163 G HN 0.799 nan 8.290 nan 0.000 0.274 164 A N 1.116 123.844 122.820 -0.152 0.000 2.295 164 A HA 0.801 5.130 4.320 0.014 0.000 0.318 164 A C 0.344 177.961 177.584 0.055 0.000 1.134 164 A CA -0.596 51.495 52.037 0.089 0.000 0.827 164 A CB 1.085 20.286 19.000 0.336 0.000 1.136 164 A HN 0.459 nan 8.150 nan 0.000 0.493 165 E N 1.981 122.229 120.200 0.080 0.000 2.129 165 E HA 0.246 4.605 4.350 0.014 0.000 0.283 165 E C -1.048 175.573 176.600 0.036 0.000 1.080 165 E CA 0.221 56.647 56.400 0.042 0.000 0.867 165 E CB 0.137 29.862 29.700 0.041 0.000 1.056 165 E HN 0.525 nan 8.360 nan 0.000 0.404 166 E N 1.950 122.162 120.200 0.021 0.000 7.484 166 E HA -0.039 4.320 4.350 0.014 0.000 0.198 166 E C -1.272 175.336 176.600 0.013 0.000 0.894 166 E CA 0.695 57.104 56.400 0.015 0.000 1.682 166 E CB -1.468 28.240 29.700 0.015 0.000 0.895 166 E HN 0.939 nan 8.360 nan 0.000 0.264 167 A N 1.779 124.603 122.820 0.007 0.000 2.433 167 A HA 0.110 4.439 4.320 0.014 0.000 0.685 167 A C -0.072 177.514 177.584 0.003 0.000 0.144 167 A CA 0.592 52.632 52.037 0.005 0.000 0.043 167 A CB -0.470 18.533 19.000 0.006 0.000 3.967 167 A HN 0.623 nan 8.150 nan 0.000 0.547 168 E N 0.000 120.200 120.200 -0.000 0.000 2.725 168 E HA 0.000 4.359 4.350 0.014 0.000 0.291 168 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 168 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440