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 1kam_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKKIGIFGGT FDPPHNGHLL MANEVLYQAG LDEIWFMPNQ IXXXXXXXXX DATA SEQUENCE TDSFHRVEML KLAIQSNPSF KLELVEMERE GPSYTFDTVS LLKQRYPNDQ DATA SEQUENCE LFFIIGADMI EYLPKWYKLX XXXXLIQFIG VKRPGFHVET PYPLLFADVP DATA SEQUENCE EFEVSSTMIR ERFKSKKPTD YLIPDKVKKY VEENGLYE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.215 58.200 0.024 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 K N 2.461 122.859 120.400 -0.003 0.000 2.090 2 K HA 0.493 4.811 4.320 -0.003 0.000 0.249 2 K C -0.507 176.060 176.600 -0.056 0.000 0.995 2 K CA -0.914 55.352 56.287 -0.036 0.000 0.914 2 K CB 0.861 33.328 32.500 -0.055 0.000 1.057 2 K HN 0.420 nan 8.250 nan 0.000 0.462 3 K N 2.110 122.465 120.400 -0.076 0.000 2.316 3 K HA 0.342 4.661 4.320 -0.003 0.000 0.267 3 K C -0.732 175.745 176.600 -0.206 0.000 1.025 3 K CA -0.472 55.793 56.287 -0.036 0.000 0.896 3 K CB 0.718 33.139 32.500 -0.133 0.000 1.124 3 K HN 0.293 nan 8.250 nan 0.000 0.451 4 I N 2.148 122.571 120.570 -0.245 0.000 2.404 4 I HA 0.267 4.436 4.170 -0.003 0.000 0.293 4 I C 0.708 176.567 176.117 -0.429 0.000 0.992 4 I CA -0.592 60.370 61.300 -0.564 0.000 1.149 4 I CB 1.460 38.787 38.000 -1.122 0.000 1.315 4 I HN 0.615 nan 8.210 nan 0.000 0.446 5 G N 6.959 115.499 108.800 -0.433 0.000 2.319 5 G HA2 0.537 4.495 3.960 -0.003 0.000 0.308 5 G HA3 0.537 4.495 3.960 -0.003 0.000 0.308 5 G C -0.285 174.417 174.900 -0.330 0.000 1.117 5 G CA -0.339 44.568 45.100 -0.320 0.000 0.903 5 G HN 0.363 nan 8.290 nan 0.000 0.436 6 I N 3.048 123.403 120.570 -0.357 0.000 2.325 6 I HA 0.252 4.421 4.170 -0.003 0.000 0.291 6 I C -0.798 175.312 176.117 -0.012 0.000 1.019 6 I CA -1.061 60.112 61.300 -0.212 0.000 1.302 6 I CB 1.078 38.821 38.000 -0.429 0.000 1.401 6 I HN 0.270 nan 8.210 nan 0.000 0.485 7 F N 6.299 126.162 119.950 -0.145 0.000 2.359 7 F HA 0.631 5.156 4.527 -0.003 0.000 0.370 7 F C 0.541 176.365 175.800 0.041 0.000 1.077 7 F CA -1.420 56.486 58.000 -0.157 0.000 1.136 7 F CB 0.809 39.491 39.000 -0.530 0.000 1.387 7 F HN 0.457 nan 8.300 nan 0.000 0.468 8 G N 1.837 110.909 108.800 0.454 0.000 2.503 8 G HA2 0.546 4.504 3.960 -0.003 0.000 0.257 8 G HA3 0.546 4.504 3.960 -0.003 0.000 0.257 8 G C -0.200 174.746 174.900 0.076 0.000 1.214 8 G CA 0.106 45.370 45.100 0.273 0.000 0.839 8 G HN 1.112 nan 8.290 nan 0.000 0.559 9 G N -0.996 107.662 108.800 -0.237 0.000 2.356 9 G HA2 0.414 4.373 3.960 -0.003 0.000 0.294 9 G HA3 0.414 4.373 3.960 -0.003 0.000 0.294 9 G C 0.199 174.654 174.900 -0.741 0.000 1.423 9 G CA 0.337 44.901 45.100 -0.893 0.000 0.806 9 G HN 0.550 nan 8.290 nan 0.000 0.527 10 T N 0.064 114.239 114.554 -0.631 0.000 3.031 10 T HA 0.171 4.519 4.350 -0.003 0.000 0.254 10 T C 0.945 175.565 174.700 -0.133 0.000 1.060 10 T CA 0.787 62.745 62.100 -0.236 0.000 1.135 10 T CB -0.363 68.442 68.868 -0.106 0.000 0.896 10 T HN 0.833 nan 8.240 nan 0.000 0.472 11 F N 2.894 122.770 119.950 -0.124 0.000 2.829 11 F HA -0.178 4.347 4.527 -0.003 0.000 0.237 11 F C -0.139 175.655 175.800 -0.011 0.000 1.017 11 F CA 0.319 58.212 58.000 -0.178 0.000 0.882 11 F CB -1.634 37.189 39.000 -0.294 0.000 0.795 11 F HN 0.318 nan 8.300 nan 0.000 0.848 12 D N 0.539 121.045 120.400 0.176 0.000 2.400 12 D HA 0.322 4.960 4.640 -0.003 0.000 0.272 12 D C -3.132 173.269 176.300 0.168 0.000 1.220 12 D CA -1.562 52.583 54.000 0.241 0.000 0.897 12 D CB 2.111 43.053 40.800 0.238 0.000 1.134 12 D HN 0.140 nan 8.370 nan 0.000 0.507 13 P HA 0.515 nan 4.420 nan 0.000 0.292 13 P C -3.048 174.420 177.300 0.280 0.000 1.304 13 P CA -2.125 61.150 63.100 0.292 0.000 0.848 13 P CB 1.245 33.166 31.700 0.367 0.000 1.260 14 P HA 0.244 nan 4.420 nan 0.000 0.275 14 P C -0.680 176.778 177.300 0.262 0.000 1.228 14 P CA 0.480 63.712 63.100 0.220 0.000 0.786 14 P CB 0.085 31.782 31.700 -0.006 0.000 0.927 15 H N -0.946 118.419 119.070 0.492 0.000 2.931 15 H HA 0.467 5.021 4.556 -0.003 0.000 0.331 15 H C 0.640 176.036 175.328 0.113 0.000 1.273 15 H CA -0.880 55.252 56.048 0.140 0.000 1.171 15 H CB -0.106 29.613 29.762 -0.071 0.000 1.898 15 H HN 0.027 nan 8.280 nan 0.000 0.562 16 N N -0.167 118.685 118.700 0.253 0.000 2.289 16 N HA -0.092 4.646 4.740 -0.003 0.000 0.184 16 N C 1.929 177.624 175.510 0.309 0.000 1.016 16 N CA 1.378 54.599 53.050 0.284 0.000 0.872 16 N CB -0.632 38.078 38.487 0.371 0.000 0.973 16 N HN 0.847 nan 8.380 nan 0.000 0.433 17 G N 0.194 109.066 108.800 0.120 0.000 2.418 17 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.217 17 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.217 17 G C 1.250 176.339 174.900 0.315 0.000 1.158 17 G CA 0.803 45.971 45.100 0.115 0.000 0.771 17 G HN 0.461 nan 8.290 nan 0.000 0.545 18 H N 0.035 119.326 119.070 0.368 0.000 2.321 18 H HA 0.065 4.619 4.556 -0.003 0.000 0.300 18 H C 2.652 178.295 175.328 0.524 0.000 1.087 18 H CA 1.064 57.368 56.048 0.427 0.000 1.319 18 H CB -0.070 29.814 29.762 0.203 0.000 1.379 18 H HN 0.237 nan 8.280 nan 0.000 0.501 19 L N -0.131 121.423 121.223 0.553 0.000 2.046 19 L HA -0.172 4.167 4.340 -0.003 0.000 0.208 19 L C 2.394 179.577 176.870 0.522 0.000 1.077 19 L CA 0.593 55.770 54.840 0.561 0.000 0.747 19 L CB -0.334 42.000 42.059 0.458 0.000 0.896 19 L HN 0.235 nan 8.230 nan 0.000 0.432 20 L N -0.213 121.268 121.223 0.430 0.000 1.994 20 L HA -0.251 4.087 4.340 -0.003 0.000 0.208 20 L C 2.545 179.594 176.870 0.297 0.000 1.071 20 L CA 1.817 56.867 54.840 0.350 0.000 0.745 20 L CB -0.462 41.812 42.059 0.359 0.000 0.892 20 L HN 0.203 nan 8.230 nan 0.000 0.431 21 M N -1.107 118.664 119.600 0.284 0.000 2.080 21 M HA -0.225 4.253 4.480 -0.003 0.000 0.260 21 M C 2.157 178.503 176.300 0.078 0.000 1.068 21 M CA 2.170 57.557 55.300 0.146 0.000 1.109 21 M CB -0.207 32.443 32.600 0.082 0.000 1.342 21 M HN 0.407 nan 8.290 nan 0.000 0.405 22 A N 0.467 123.382 122.820 0.158 0.000 1.877 22 A HA -0.234 4.084 4.320 -0.003 0.000 0.216 22 A C 1.952 179.692 177.584 0.259 0.000 1.186 22 A CA 2.091 54.153 52.037 0.043 0.000 0.620 22 A CB -1.334 17.581 19.000 -0.142 0.000 0.822 22 A HN 0.753 nan 8.150 nan 0.000 0.443 23 N N -0.796 118.208 118.700 0.506 0.000 2.120 23 N HA -0.171 4.567 4.740 -0.003 0.000 0.188 23 N C 1.570 177.249 175.510 0.282 0.000 1.024 23 N CA 1.389 54.727 53.050 0.480 0.000 0.852 23 N CB -0.078 38.644 38.487 0.392 0.000 1.003 23 N HN 0.427 nan 8.380 nan 0.000 0.424 24 E N 0.560 120.890 120.200 0.218 0.000 2.072 24 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 24 E C 2.209 178.891 176.600 0.137 0.000 0.985 24 E CA 0.529 57.037 56.400 0.179 0.000 0.801 24 E CB -0.360 29.423 29.700 0.139 0.000 0.750 24 E HN 0.215 nan 8.360 nan 0.000 0.452 25 V N 1.834 121.788 119.914 0.067 0.000 2.295 25 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 25 V C 2.541 178.622 176.094 -0.022 0.000 1.049 25 V CA 1.495 63.785 62.300 -0.017 0.000 1.024 25 V CB -0.607 31.152 31.823 -0.108 0.000 0.648 25 V HN 0.161 nan 8.190 nan 0.000 0.447 26 L N -0.264 120.991 121.223 0.053 0.000 1.978 26 L HA -0.278 4.060 4.340 -0.003 0.000 0.218 26 L C 2.335 179.232 176.870 0.046 0.000 1.075 26 L CA 2.689 57.569 54.840 0.066 0.000 0.767 26 L CB -0.891 41.307 42.059 0.232 0.000 0.890 26 L HN 0.482 nan 8.230 nan 0.000 0.434 27 Y N -0.200 120.106 120.300 0.010 0.000 2.153 27 Y HA -0.190 4.358 4.550 -0.003 0.000 0.289 27 Y C 2.607 178.492 175.900 -0.024 0.000 1.127 27 Y CA 1.975 60.071 58.100 -0.005 0.000 1.131 27 Y CB -0.410 38.060 38.460 0.018 0.000 0.995 27 Y HN 0.356 nan 8.280 nan 0.000 0.505 28 Q N -0.303 119.442 119.800 -0.092 0.000 2.181 28 Q HA -0.136 4.203 4.340 -0.003 0.000 0.205 28 Q C 1.948 177.818 176.000 -0.215 0.000 0.980 28 Q CA 1.288 56.984 55.803 -0.178 0.000 0.862 28 Q CB -0.234 28.521 28.738 0.028 0.000 0.905 28 Q HN 0.590 nan 8.270 nan 0.000 0.429 29 A N -0.137 122.561 122.820 -0.203 0.000 2.308 29 A HA 0.363 4.681 4.320 -0.003 0.000 0.217 29 A C 1.194 178.589 177.584 -0.314 0.000 1.216 29 A CA 0.464 52.353 52.037 -0.247 0.000 0.864 29 A CB -0.026 18.801 19.000 -0.288 0.000 0.902 29 A HN 0.365 nan 8.150 nan 0.000 0.499 30 G N 0.165 108.786 108.800 -0.298 0.000 2.338 30 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.296 30 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.296 30 G C 0.031 174.773 174.900 -0.264 0.000 1.040 30 G CA 0.655 45.596 45.100 -0.263 0.000 1.004 30 G HN 0.498 nan 8.290 nan 0.000 0.509 31 L N -1.044 120.013 121.223 -0.277 0.000 2.431 31 L HA 0.486 4.824 4.340 -0.003 0.000 0.260 31 L C 1.118 177.895 176.870 -0.155 0.000 1.098 31 L CA -1.042 53.617 54.840 -0.302 0.000 0.800 31 L CB 0.462 42.301 42.059 -0.367 0.000 1.210 31 L HN 0.005 nan 8.230 nan 0.000 0.465 32 D N -0.500 119.817 120.400 -0.139 0.000 2.259 32 D HA 0.087 4.725 4.640 -0.003 0.000 0.216 32 D C 0.084 176.379 176.300 -0.009 0.000 0.961 32 D CA 0.969 54.933 54.000 -0.060 0.000 0.878 32 D CB 0.737 41.504 40.800 -0.055 0.000 1.009 32 D HN 0.541 nan 8.370 nan 0.000 0.490 33 E N -0.129 120.039 120.200 -0.053 0.000 2.429 33 E HA 0.450 4.798 4.350 -0.003 0.000 0.276 33 E C -0.902 175.681 176.600 -0.028 0.000 0.953 33 E CA -0.730 55.703 56.400 0.055 0.000 0.787 33 E CB 2.800 32.588 29.700 0.147 0.000 1.307 33 E HN -0.169 nan 8.360 nan 0.000 0.458 34 I N 1.368 122.050 120.570 0.187 0.000 2.436 34 I HA 0.286 4.454 4.170 -0.003 0.000 0.289 34 I C -1.142 175.169 176.117 0.323 0.000 1.010 34 I CA -0.675 60.668 61.300 0.072 0.000 1.098 34 I CB 0.955 38.954 38.000 -0.001 0.000 1.266 34 I HN 0.506 nan 8.210 nan 0.000 0.434 35 W N 6.258 127.524 121.300 -0.057 0.000 2.294 35 W HA 0.408 5.066 4.660 -0.003 0.000 0.314 35 W C -0.445 176.038 176.519 -0.060 0.000 1.044 35 W CA -1.229 56.110 57.345 -0.009 0.000 1.284 35 W CB 0.527 29.950 29.460 -0.063 0.000 1.231 35 W HN 0.170 nan 8.180 nan 0.000 0.419 36 F N 4.454 124.393 119.950 -0.018 0.000 2.472 36 F HA 0.238 4.764 4.527 -0.003 0.000 0.364 36 F C 0.915 176.623 175.800 -0.154 0.000 1.090 36 F CA 0.023 57.856 58.000 -0.277 0.000 1.188 36 F CB 0.459 39.034 39.000 -0.709 0.000 1.105 36 F HN -0.066 nan 8.300 nan 0.000 0.536 37 M N 6.139 125.822 119.600 0.138 0.000 2.065 37 M HA 0.282 4.760 4.480 -0.003 0.000 0.332 37 M C -2.690 173.779 176.300 0.282 0.000 0.988 37 M CA -1.763 53.647 55.300 0.183 0.000 0.944 37 M CB 1.116 33.839 32.600 0.204 0.000 1.357 37 M HN 0.157 nan 8.290 nan 0.000 0.388 38 P HA 0.033 nan 4.420 nan 0.000 0.267 38 P C -0.728 176.662 177.300 0.149 0.000 1.209 38 P CA 0.130 63.395 63.100 0.274 0.000 0.763 38 P CB 0.155 31.948 31.700 0.156 0.000 0.816 39 N N 2.358 121.122 118.700 0.108 0.000 2.467 39 N HA 0.050 4.788 4.740 -0.003 0.000 0.262 39 N C 0.388 175.935 175.510 0.062 0.000 1.234 39 N CA -0.656 52.436 53.050 0.070 0.000 0.952 39 N CB 1.219 39.730 38.487 0.039 0.000 1.158 39 N HN 0.471 nan 8.380 nan 0.000 0.463 40 Q N 0.659 120.491 119.800 0.053 0.000 2.548 40 Q HA 0.281 4.619 4.340 -0.003 0.000 0.230 40 Q C -0.113 175.911 176.000 0.041 0.000 0.899 40 Q CA 0.000 55.832 55.803 0.048 0.000 0.936 40 Q CB 0.483 29.247 28.738 0.044 0.000 1.114 40 Q HN 0.801 nan 8.270 nan 0.000 0.606 52 D N 1.666 122.173 120.400 0.179 0.000 2.455 52 D HA 0.112 4.750 4.640 -0.003 0.000 0.241 52 D C 1.196 177.580 176.300 0.140 0.000 1.138 52 D CA 0.357 54.444 54.000 0.145 0.000 0.877 52 D CB 1.214 42.092 40.800 0.129 0.000 1.187 52 D HN 0.431 nan 8.370 nan 0.000 0.451 53 S N 1.825 117.587 115.700 0.102 0.000 2.381 53 S HA -0.267 4.201 4.470 -0.003 0.000 0.230 53 S C 1.620 176.255 174.600 0.058 0.000 1.052 53 S CA 1.041 59.288 58.200 0.078 0.000 1.068 53 S CB -0.388 62.851 63.200 0.065 0.000 0.918 53 S HN 0.602 nan 8.310 nan 0.000 0.448 54 F N 2.005 121.912 119.950 -0.072 0.000 2.043 54 F HA -0.291 4.234 4.527 -0.003 0.000 0.297 54 F C 2.144 177.889 175.800 -0.092 0.000 1.118 54 F CA 2.272 60.195 58.000 -0.129 0.000 1.202 54 F CB -0.892 37.964 39.000 -0.242 0.000 0.965 54 F HN 0.324 nan 8.300 nan 0.000 0.482 55 H N -0.687 118.384 119.070 0.003 0.000 2.321 55 H HA -0.077 4.477 4.556 -0.003 0.000 0.300 55 H C 2.404 177.635 175.328 -0.163 0.000 1.087 55 H CA 1.668 57.693 56.048 -0.038 0.000 1.319 55 H CB -0.203 29.663 29.762 0.173 0.000 1.379 55 H HN 0.205 nan 8.280 nan 0.000 0.501 56 R N 0.140 120.674 120.500 0.055 0.000 2.105 56 R HA -0.117 4.221 4.340 -0.003 0.000 0.239 56 R C 2.306 178.524 176.300 -0.137 0.000 1.135 56 R CA 1.309 57.413 56.100 0.006 0.000 0.967 56 R CB -0.322 30.026 30.300 0.080 0.000 0.861 56 R HN 0.172 nan 8.270 nan 0.000 0.442 57 V N 1.265 121.063 119.914 -0.195 0.000 2.358 57 V HA -0.191 3.927 4.120 -0.003 0.000 0.246 57 V C 2.194 178.062 176.094 -0.377 0.000 1.047 57 V CA 1.660 63.804 62.300 -0.259 0.000 1.035 57 V CB -0.331 31.355 31.823 -0.228 0.000 0.658 57 V HN 0.246 nan 8.190 nan 0.000 0.452 58 E N -0.373 119.504 120.200 -0.538 0.000 2.072 58 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 58 E C 2.177 178.371 176.600 -0.678 0.000 0.985 58 E CA 1.287 57.295 56.400 -0.653 0.000 0.801 58 E CB -0.332 28.847 29.700 -0.868 0.000 0.750 58 E HN 0.540 nan 8.360 nan 0.000 0.452 59 M N 0.117 119.329 119.600 -0.646 0.000 2.159 59 M HA -0.114 4.364 4.480 -0.003 0.000 0.263 59 M C 2.389 178.494 176.300 -0.325 0.000 1.063 59 M CA 1.013 56.034 55.300 -0.465 0.000 1.110 59 M CB -0.213 32.257 32.600 -0.218 0.000 1.374 59 M HN 0.066 nan 8.290 nan 0.000 0.411 60 L N 0.012 121.034 121.223 -0.335 0.000 2.046 60 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 60 L C 2.422 179.058 176.870 -0.389 0.000 1.077 60 L CA 1.402 56.002 54.840 -0.400 0.000 0.747 60 L CB -0.382 41.406 42.059 -0.451 0.000 0.896 60 L HN 0.279 nan 8.230 nan 0.000 0.432 61 K N -0.060 120.140 120.400 -0.334 0.000 2.026 61 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 61 K C 2.045 178.506 176.600 -0.233 0.000 1.048 61 K CA 1.248 57.371 56.287 -0.272 0.000 0.929 61 K CB -0.291 32.063 32.500 -0.242 0.000 0.713 61 K HN 0.228 nan 8.250 nan 0.000 0.439 62 L N 0.741 121.823 121.223 -0.235 0.000 2.012 62 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 62 L C 2.688 179.473 176.870 -0.141 0.000 1.073 62 L CA 1.292 56.031 54.840 -0.167 0.000 0.748 62 L CB -0.730 41.230 42.059 -0.165 0.000 0.891 62 L HN 0.238 nan 8.230 nan 0.000 0.431 63 A N 0.945 123.660 122.820 -0.175 0.000 1.892 63 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 63 A C 2.168 179.665 177.584 -0.145 0.000 1.188 63 A CA 2.244 54.196 52.037 -0.143 0.000 0.631 63 A CB -0.847 18.038 19.000 -0.192 0.000 0.822 63 A HN 0.606 nan 8.150 nan 0.000 0.447 64 I N -3.551 116.870 120.570 -0.249 0.000 3.226 64 I HA -0.075 4.093 4.170 -0.003 0.000 0.277 64 I C 1.984 178.045 176.117 -0.094 0.000 1.243 64 I CA 0.967 62.169 61.300 -0.164 0.000 1.459 64 I CB -0.556 37.233 38.000 -0.352 0.000 1.093 64 I HN 0.300 nan 8.210 nan 0.000 0.453 65 Q N 2.167 121.899 119.800 -0.114 0.000 2.142 65 Q HA -0.277 4.061 4.340 -0.003 0.000 0.213 65 Q C 2.433 178.387 176.000 -0.078 0.000 1.004 65 Q CA 2.993 58.742 55.803 -0.089 0.000 0.883 65 Q CB -0.364 28.325 28.738 -0.083 0.000 0.939 65 Q HN 0.817 nan 8.270 nan 0.000 0.413 66 S N -0.485 115.171 115.700 -0.074 0.000 2.515 66 S HA -0.101 4.367 4.470 -0.003 0.000 0.231 66 S C 0.459 174.984 174.600 -0.124 0.000 0.987 66 S CA 0.440 58.593 58.200 -0.077 0.000 0.936 66 S CB -0.130 63.038 63.200 -0.054 0.000 0.766 66 S HN 0.289 nan 8.310 nan 0.000 0.528 67 N N 1.584 120.171 118.700 -0.189 0.000 2.476 67 N HA 0.392 5.130 4.740 -0.003 0.000 0.257 67 N C -2.375 172.980 175.510 -0.258 0.000 0.970 67 N CA -2.154 50.684 53.050 -0.354 0.000 0.938 67 N CB 1.557 39.538 38.487 -0.842 0.000 1.144 67 N HN -0.085 nan 8.380 nan 0.000 0.500 68 P HA -0.080 nan 4.420 nan 0.000 0.219 68 P C 0.357 177.648 177.300 -0.015 0.000 1.146 68 P CA 1.023 64.080 63.100 -0.073 0.000 0.808 68 P CB 0.351 32.016 31.700 -0.058 0.000 0.779 69 S N -2.017 113.654 115.700 -0.048 0.000 2.593 69 S HA 0.150 4.618 4.470 -0.003 0.000 0.217 69 S C 0.433 175.290 174.600 0.430 0.000 0.966 69 S CA -0.000 58.274 58.200 0.124 0.000 0.914 69 S CB -0.435 62.824 63.200 0.099 0.000 0.776 69 S HN 0.120 nan 8.310 nan 0.000 0.523 70 F N 1.705 121.739 119.950 0.140 0.000 2.421 70 F HA 0.521 5.046 4.527 -0.003 0.000 0.337 70 F C 0.340 176.213 175.800 0.121 0.000 1.105 70 F CA -1.080 57.048 58.000 0.213 0.000 1.049 70 F CB 1.192 40.256 39.000 0.106 0.000 1.139 70 F HN -0.186 nan 8.300 nan 0.000 0.479 71 K N 2.217 122.848 120.400 0.385 0.000 2.508 71 K HA 0.484 4.802 4.320 -0.003 0.000 0.260 71 K C -1.746 174.866 176.600 0.019 0.000 0.949 71 K CA -0.846 55.506 56.287 0.109 0.000 0.834 71 K CB 2.632 35.130 32.500 -0.003 0.000 1.365 71 K HN 0.315 nan 8.250 nan 0.000 0.437 72 L N 1.837 122.979 121.223 -0.135 0.000 2.289 72 L HA 0.505 4.843 4.340 -0.003 0.000 0.285 72 L C -1.097 175.635 176.870 -0.230 0.000 1.049 72 L CA 0.018 54.760 54.840 -0.163 0.000 0.804 72 L CB 1.209 43.149 42.059 -0.198 0.000 1.195 72 L HN 0.616 nan 8.230 nan 0.000 0.428 73 E N 3.687 123.780 120.200 -0.179 0.000 2.241 73 E HA 0.371 4.719 4.350 -0.003 0.000 0.263 73 E C -1.021 175.531 176.600 -0.081 0.000 0.882 73 E CA -0.138 56.135 56.400 -0.212 0.000 0.769 73 E CB 0.997 30.536 29.700 -0.269 0.000 1.185 73 E HN 0.636 nan 8.360 nan 0.000 0.415 74 L N 4.806 125.984 121.223 -0.075 0.000 2.912 74 L HA 0.164 4.502 4.340 -0.003 0.000 0.240 74 L C 1.634 178.506 176.870 0.003 0.000 1.262 74 L CA -0.139 54.684 54.840 -0.027 0.000 1.058 74 L CB -0.123 41.913 42.059 -0.038 0.000 1.383 74 L HN 0.532 nan 8.230 nan 0.000 0.512 75 V N -2.283 117.645 119.914 0.023 0.000 2.407 75 V HA -0.242 3.876 4.120 -0.003 0.000 0.248 75 V C 2.020 178.149 176.094 0.058 0.000 1.055 75 V CA 2.014 64.341 62.300 0.045 0.000 1.049 75 V CB -0.385 31.494 31.823 0.093 0.000 0.662 75 V HN 0.626 nan 8.190 nan 0.000 0.455 76 E N -0.103 120.142 120.200 0.076 0.000 2.409 76 E HA -0.111 4.237 4.350 -0.003 0.000 0.198 76 E C 1.857 178.492 176.600 0.058 0.000 1.024 76 E CA 1.169 57.617 56.400 0.080 0.000 0.861 76 E CB -0.101 29.656 29.700 0.095 0.000 0.788 76 E HN 0.638 nan 8.360 nan 0.000 0.521 77 M N -0.199 119.428 119.600 0.044 0.000 2.441 77 M HA 0.126 4.605 4.480 -0.003 0.000 0.244 77 M C 0.359 176.676 176.300 0.029 0.000 1.122 77 M CA 0.626 55.947 55.300 0.034 0.000 1.041 77 M CB 0.284 32.898 32.600 0.025 0.000 1.438 77 M HN 0.079 nan 8.290 nan 0.000 0.484 78 E N 0.151 120.368 120.200 0.028 0.000 2.651 78 E HA 0.194 4.542 4.350 -0.003 0.000 0.208 78 E C 1.191 177.814 176.600 0.038 0.000 0.997 78 E CA -0.185 56.229 56.400 0.023 0.000 1.020 78 E CB 0.499 30.201 29.700 0.004 0.000 1.052 78 E HN 0.357 nan 8.360 nan 0.000 0.465 79 R N 1.049 121.583 120.500 0.057 0.000 2.235 79 R HA 0.027 4.366 4.340 -0.003 0.000 0.213 79 R C 0.417 176.788 176.300 0.118 0.000 1.059 79 R CA 0.665 56.825 56.100 0.099 0.000 0.997 79 R CB 0.146 30.501 30.300 0.092 0.000 0.884 79 R HN 0.172 nan 8.270 nan 0.000 0.462 80 E N 0.293 120.536 120.200 0.072 0.000 2.130 80 E HA 0.136 4.484 4.350 -0.003 0.000 0.284 80 E C 0.027 176.680 176.600 0.087 0.000 1.018 80 E CA -0.258 56.178 56.400 0.059 0.000 0.817 80 E CB 1.573 31.291 29.700 0.030 0.000 1.078 80 E HN 0.252 nan 8.360 nan 0.000 0.396 81 G N 3.812 112.686 108.800 0.123 0.000 4.222 81 G HA2 0.147 4.105 3.960 -0.003 0.000 0.301 81 G HA3 0.147 4.105 3.960 -0.003 0.000 0.301 81 G C -1.630 173.332 174.900 0.104 0.000 1.171 81 G CA -1.037 44.144 45.100 0.136 0.000 0.937 81 G HN 0.525 nan 8.290 nan 0.000 0.557 82 P HA -0.200 nan 4.420 nan 0.000 0.125 82 P C 1.190 178.522 177.300 0.053 0.000 0.935 82 P CA 2.055 65.185 63.100 0.050 0.000 0.445 82 P CB -0.436 31.290 31.700 0.043 0.000 0.540 83 S N -4.685 111.063 115.700 0.079 0.000 2.691 83 S HA 0.207 4.675 4.470 -0.003 0.000 0.258 83 S C -0.241 174.440 174.600 0.136 0.000 1.078 83 S CA -0.109 58.143 58.200 0.086 0.000 1.000 83 S CB 0.691 63.941 63.200 0.083 0.000 0.942 83 S HN 0.230 nan 8.310 nan 0.000 0.521 84 Y N 1.687 121.978 120.300 -0.014 0.000 2.470 84 Y HA 0.543 5.091 4.550 -0.003 0.000 0.341 84 Y C -1.344 174.535 175.900 -0.036 0.000 1.021 84 Y CA -0.564 57.494 58.100 -0.071 0.000 1.025 84 Y CB 1.597 39.960 38.460 -0.162 0.000 1.266 84 Y HN -0.179 nan 8.280 nan 0.000 0.448 85 T N 7.051 121.090 114.554 -0.859 0.000 2.770 85 T HA 0.456 4.804 4.350 -0.003 0.000 0.283 85 T C -0.761 173.450 174.700 -0.814 0.000 0.988 85 T CA -0.235 61.541 62.100 -0.540 0.000 0.957 85 T CB 0.002 68.707 68.868 -0.271 0.000 0.930 85 T HN 0.394 nan 8.240 nan 0.000 0.443 86 F N 2.800 122.516 119.950 -0.389 0.000 2.370 86 F HA 0.368 4.893 4.527 -0.003 0.000 0.324 86 F C 1.155 176.911 175.800 -0.073 0.000 1.116 86 F CA -0.681 57.233 58.000 -0.142 0.000 1.123 86 F CB 0.882 39.915 39.000 0.056 0.000 1.238 86 F HN 0.533 nan 8.300 nan 0.000 0.536 87 D N -0.774 119.758 120.400 0.220 0.000 2.388 87 D HA 0.176 4.814 4.640 -0.003 0.000 0.254 87 D C 0.703 177.112 176.300 0.183 0.000 1.111 87 D CA -0.574 53.512 54.000 0.143 0.000 0.993 87 D CB 0.292 41.157 40.800 0.107 0.000 1.118 87 D HN 0.448 nan 8.370 nan 0.000 0.502 88 T N 0.000 114.643 114.554 0.147 0.000 2.684 88 T HA -0.111 4.238 4.350 -0.003 0.000 0.267 88 T C 1.921 176.742 174.700 0.201 0.000 1.036 88 T CA 1.495 63.696 62.100 0.167 0.000 1.148 88 T CB -0.307 68.667 68.868 0.176 0.000 0.863 88 T HN 0.318 nan 8.240 nan 0.000 0.436 89 V N 1.570 121.593 119.914 0.183 0.000 2.287 89 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 89 V C 2.717 178.926 176.094 0.193 0.000 1.053 89 V CA 1.990 64.403 62.300 0.189 0.000 1.027 89 V CB -0.905 30.907 31.823 -0.019 0.000 0.646 89 V HN 0.439 nan 8.190 nan 0.000 0.447 90 S N -0.134 115.687 115.700 0.202 0.000 2.368 90 S HA -0.150 4.318 4.470 -0.003 0.000 0.225 90 S C 1.859 176.565 174.600 0.177 0.000 1.030 90 S CA 1.544 59.899 58.200 0.258 0.000 0.999 90 S CB -0.396 63.061 63.200 0.428 0.000 0.844 90 S HN 0.420 nan 8.310 nan 0.000 0.459 91 L N 1.597 122.867 121.223 0.079 0.000 2.141 91 L HA 0.085 4.423 4.340 -0.003 0.000 0.209 91 L C 1.914 178.766 176.870 -0.029 0.000 1.094 91 L CA 1.353 56.075 54.840 -0.197 0.000 0.763 91 L CB -0.586 41.343 42.059 -0.216 0.000 0.908 91 L HN 0.273 nan 8.230 nan 0.000 0.437 92 L N -0.813 120.492 121.223 0.137 0.000 2.017 92 L HA -0.254 4.084 4.340 -0.003 0.000 0.208 92 L C 2.518 179.536 176.870 0.246 0.000 1.073 92 L CA 1.579 56.588 54.840 0.282 0.000 0.745 92 L CB -0.447 41.812 42.059 0.333 0.000 0.894 92 L HN 0.213 nan 8.230 nan 0.000 0.432 93 K N -0.800 119.705 120.400 0.174 0.000 2.147 93 K HA -0.231 4.087 4.320 -0.003 0.000 0.205 93 K C 2.116 178.756 176.600 0.067 0.000 1.049 93 K CA 1.043 57.409 56.287 0.131 0.000 0.936 93 K CB -0.103 32.468 32.500 0.119 0.000 0.722 93 K HN 0.107 nan 8.250 nan 0.000 0.446 94 Q N 1.241 121.055 119.800 0.023 0.000 2.084 94 Q HA -0.086 4.252 4.340 -0.003 0.000 0.202 94 Q C 1.734 177.658 176.000 -0.127 0.000 0.978 94 Q CA 1.668 57.441 55.803 -0.050 0.000 0.844 94 Q CB 0.144 28.790 28.738 -0.153 0.000 0.898 94 Q HN 0.198 nan 8.270 nan 0.000 0.426 95 R N -1.827 118.551 120.500 -0.203 0.000 2.161 95 R HA 0.025 4.363 4.340 -0.003 0.000 0.213 95 R C 0.105 175.978 176.300 -0.711 0.000 1.055 95 R CA 0.689 56.487 56.100 -0.504 0.000 0.996 95 R CB 0.397 30.278 30.300 -0.700 0.000 0.901 95 R HN 0.210 nan 8.270 nan 0.000 0.456 96 Y N 0.270 120.611 120.300 0.068 0.000 2.470 96 Y HA 0.257 4.805 4.550 -0.003 0.000 0.352 96 Y C -1.794 174.131 175.900 0.041 0.000 0.967 96 Y CA -2.171 55.975 58.100 0.076 0.000 1.121 96 Y CB 1.018 39.561 38.460 0.137 0.000 1.149 96 Y HN -0.034 nan 8.280 nan 0.000 0.641 97 P HA -0.216 nan 4.420 nan 0.000 0.219 97 P C 0.684 178.019 177.300 0.057 0.000 1.146 97 P CA 1.561 64.701 63.100 0.066 0.000 0.808 97 P CB 0.598 32.318 31.700 0.033 0.000 0.779 98 N N -0.782 117.960 118.700 0.070 0.000 2.299 98 N HA 0.001 4.740 4.740 -0.003 0.000 0.187 98 N C -0.029 175.504 175.510 0.038 0.000 1.099 98 N CA -0.183 52.895 53.050 0.046 0.000 0.867 98 N CB 0.319 38.834 38.487 0.046 0.000 0.974 98 N HN 0.037 nan 8.380 nan 0.000 0.477 99 D N 1.169 121.603 120.400 0.058 0.000 2.344 99 D HA 0.080 4.718 4.640 -0.003 0.000 0.244 99 D C -0.205 176.062 176.300 -0.056 0.000 1.134 99 D CA 0.309 54.311 54.000 0.003 0.000 0.930 99 D CB 1.149 41.938 40.800 -0.019 0.000 1.175 99 D HN 0.115 nan 8.370 nan 0.000 0.437 100 Q N 0.984 120.742 119.800 -0.070 0.000 2.377 100 Q HA 0.333 4.671 4.340 -0.003 0.000 0.249 100 Q C -0.555 175.332 176.000 -0.188 0.000 1.005 100 Q CA -0.263 55.462 55.803 -0.129 0.000 0.912 100 Q CB 0.919 29.669 28.738 0.020 0.000 1.223 100 Q HN 0.195 nan 8.270 nan 0.000 0.459 101 L N 3.811 124.829 121.223 -0.342 0.000 2.265 101 L HA 0.420 4.758 4.340 -0.003 0.000 0.288 101 L C -0.729 175.770 176.870 -0.618 0.000 1.058 101 L CA -0.427 54.152 54.840 -0.434 0.000 0.809 101 L CB 0.254 42.084 42.059 -0.382 0.000 1.179 101 L HN 0.472 nan 8.230 nan 0.000 0.429 102 F N 2.989 122.600 119.950 -0.564 0.000 2.411 102 F HA 0.470 4.995 4.527 -0.003 0.000 0.352 102 F C -0.009 175.464 175.800 -0.545 0.000 1.123 102 F CA -0.480 57.251 58.000 -0.449 0.000 1.044 102 F CB 0.964 39.776 39.000 -0.312 0.000 1.135 102 F HN 0.160 nan 8.300 nan 0.000 0.461 103 F N 3.431 123.287 119.950 -0.156 0.000 2.397 103 F HA 0.546 5.071 4.527 -0.003 0.000 0.331 103 F C 0.284 176.159 175.800 0.125 0.000 1.090 103 F CA -0.876 57.121 58.000 -0.005 0.000 1.065 103 F CB 1.015 40.034 39.000 0.032 0.000 1.184 103 F HN 0.177 nan 8.300 nan 0.000 0.499 104 I N 4.530 125.239 120.570 0.231 0.000 2.331 104 I HA 0.266 4.434 4.170 -0.003 0.000 0.292 104 I C -0.667 175.531 176.117 0.136 0.000 0.998 104 I CA -0.443 60.918 61.300 0.102 0.000 1.267 104 I CB 0.820 38.760 38.000 -0.101 0.000 1.386 104 I HN 0.243 nan 8.210 nan 0.000 0.476 105 I N 5.274 125.911 120.570 0.112 0.000 2.378 105 I HA 0.334 4.502 4.170 -0.003 0.000 0.291 105 I C 0.763 176.917 176.117 0.062 0.000 0.992 105 I CA -0.324 61.028 61.300 0.085 0.000 1.154 105 I CB 1.313 39.362 38.000 0.081 0.000 1.315 105 I HN 0.578 nan 8.210 nan 0.000 0.448 106 G N 4.232 113.056 108.800 0.040 0.000 2.403 106 G HA2 0.473 4.431 3.960 -0.003 0.000 0.259 106 G HA3 0.473 4.431 3.960 -0.003 0.000 0.259 106 G C 0.022 174.980 174.900 0.097 0.000 1.244 106 G CA -0.203 44.926 45.100 0.049 0.000 0.849 106 G HN 0.823 nan 8.290 nan 0.000 0.532 107 A N 1.899 124.811 122.820 0.152 0.000 2.897 107 A HA 0.428 4.746 4.320 -0.003 0.000 0.230 107 A C 0.396 178.111 177.584 0.219 0.000 0.896 107 A CA -0.177 52.004 52.037 0.239 0.000 1.114 107 A CB 0.453 19.706 19.000 0.421 0.000 1.230 107 A HN 0.556 nan 8.150 nan 0.000 0.481 108 D N -0.827 119.581 120.400 0.015 0.000 2.433 108 D HA 0.196 4.835 4.640 -0.003 0.000 0.211 108 D C 1.453 177.450 176.300 -0.504 0.000 1.114 108 D CA 0.452 54.261 54.000 -0.317 0.000 0.837 108 D CB 0.309 40.971 40.800 -0.229 0.000 0.984 108 D HN 0.310 nan 8.370 nan 0.000 0.505 109 M N -0.371 119.140 119.600 -0.148 0.000 2.730 109 M HA 0.320 4.798 4.480 -0.003 0.000 0.258 109 M C 0.471 176.854 176.300 0.139 0.000 1.279 109 M CA 0.369 55.627 55.300 -0.070 0.000 1.183 109 M CB 0.713 33.301 32.600 -0.020 0.000 1.291 109 M HN -0.104 nan 8.290 nan 0.000 0.518 110 I N 0.285 121.004 120.570 0.249 0.000 2.603 110 I HA 0.111 4.279 4.170 -0.003 0.000 0.300 110 I C 1.438 177.779 176.117 0.373 0.000 1.017 110 I CA -0.209 61.269 61.300 0.297 0.000 1.098 110 I CB 2.784 40.900 38.000 0.193 0.000 1.279 110 I HN 0.190 nan 8.210 nan 0.000 0.437 111 E N 4.097 124.434 120.200 0.230 0.000 2.150 111 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 111 E C -0.420 176.263 176.600 0.139 0.000 0.985 111 E CA 1.133 57.558 56.400 0.043 0.000 0.814 111 E CB 0.351 30.053 29.700 0.004 0.000 0.752 111 E HN 0.504 nan 8.360 nan 0.000 0.466 112 Y N 0.067 120.408 120.300 0.069 0.000 2.446 112 Y HA 0.444 4.993 4.550 -0.002 0.000 0.338 112 Y C -1.156 174.826 175.900 0.136 0.000 1.055 112 Y CA -0.973 57.177 58.100 0.083 0.000 1.101 112 Y CB 1.282 39.774 38.460 0.053 0.000 1.221 112 Y HN -0.100 nan 8.280 nan 0.000 0.460 113 L N 9.091 129.977 121.223 -0.563 0.000 2.342 113 L HA 0.546 4.884 4.340 -0.003 0.000 0.276 113 L C -2.548 173.934 176.870 -0.647 0.000 0.997 113 L CA -2.257 52.402 54.840 -0.301 0.000 0.838 113 L CB 1.818 43.906 42.059 0.048 0.000 1.224 113 L HN 0.537 nan 8.230 nan 0.000 0.416 114 P HA 0.003 nan 4.420 nan 0.000 0.272 114 P C -1.123 176.192 177.300 0.024 0.000 1.230 114 P CA -0.443 62.643 63.100 -0.022 0.000 0.788 114 P CB 0.833 32.671 31.700 0.229 0.000 0.949 115 K N 2.451 122.760 120.400 -0.152 0.000 2.502 115 K HA 0.077 4.395 4.320 -0.003 0.000 0.244 115 K C 1.127 177.716 176.600 -0.018 0.000 1.249 115 K CA -0.413 55.608 56.287 -0.443 0.000 1.193 115 K CB -0.445 31.768 32.500 -0.479 0.000 1.674 115 K HN 0.554 nan 8.250 nan 0.000 0.302 116 W N 2.116 123.468 121.300 0.087 0.000 2.678 116 W HA -0.025 4.633 4.660 -0.004 0.000 0.256 116 W C -0.486 176.142 176.519 0.181 0.000 1.280 116 W CA -0.245 57.163 57.345 0.104 0.000 1.345 116 W CB -0.405 29.098 29.460 0.073 0.000 1.118 116 W HN 0.186 nan 8.180 nan 0.000 0.629 117 Y N 2.454 122.375 120.300 -0.631 0.000 2.409 117 Y HA 0.425 4.973 4.550 -0.003 0.000 0.343 117 Y C -0.271 175.494 175.900 -0.225 0.000 0.973 117 Y CA -1.970 55.760 58.100 -0.617 0.000 1.064 117 Y CB 1.249 38.913 38.460 -1.326 0.000 1.207 117 Y HN -0.243 nan 8.280 nan 0.000 0.452 118 K N 7.659 127.506 120.400 -0.923 0.000 2.219 118 K HA 0.309 4.627 4.320 -0.003 0.000 0.280 118 K C -0.977 175.053 176.600 -0.949 0.000 1.104 118 K CA -0.392 55.494 56.287 -0.669 0.000 0.925 118 K CB 0.007 32.257 32.500 -0.416 0.000 1.261 118 K HN 0.564 nan 8.250 nan 0.000 0.445 126 I N 1.127 121.569 120.570 -0.214 0.000 2.354 126 I HA 0.403 4.571 4.170 -0.003 0.000 0.292 126 I C -0.237 175.588 176.117 -0.487 0.000 0.989 126 I CA -0.043 61.083 61.300 -0.289 0.000 1.188 126 I CB 1.810 39.702 38.000 -0.180 0.000 1.342 126 I HN 0.151 nan 8.210 nan 0.000 0.457 127 Q N 4.652 124.018 119.800 -0.722 0.000 2.544 127 Q HA 0.630 4.968 4.340 -0.003 0.000 0.291 127 Q C -1.636 173.884 176.000 -0.801 0.000 1.068 127 Q CA -0.772 54.594 55.803 -0.729 0.000 0.785 127 Q CB 3.202 31.465 28.738 -0.792 0.000 1.481 127 Q HN 0.362 nan 8.270 nan 0.000 0.430 128 F N 0.291 120.166 119.950 -0.126 0.000 2.593 128 F HA 0.648 5.173 4.527 -0.003 0.000 0.320 128 F C -0.369 175.399 175.800 -0.052 0.000 1.060 128 F CA -0.738 57.224 58.000 -0.065 0.000 0.940 128 F CB 1.441 40.332 39.000 -0.182 0.000 1.268 128 F HN 0.245 nan 8.300 nan 0.000 0.475 129 I N 0.978 121.638 120.570 0.149 0.000 2.534 129 I HA 0.497 4.665 4.170 -0.003 0.000 0.288 129 I C -0.123 175.948 176.117 -0.078 0.000 1.077 129 I CA -0.712 60.582 61.300 -0.011 0.000 1.051 129 I CB 2.055 40.056 38.000 0.001 0.000 1.234 129 I HN 0.698 nan 8.210 nan 0.000 0.425 130 G N 4.801 113.432 108.800 -0.282 0.000 2.400 130 G HA2 0.613 4.571 3.960 -0.003 0.000 0.301 130 G HA3 0.613 4.571 3.960 -0.003 0.000 0.301 130 G C -0.594 174.381 174.900 0.126 0.000 1.154 130 G CA -0.419 44.592 45.100 -0.148 0.000 0.852 130 G HN 0.477 nan 8.290 nan 0.000 0.511 131 V N -0.278 119.739 119.914 0.172 0.000 2.540 131 V HA 0.921 5.040 4.120 -0.003 0.000 0.302 131 V C -0.417 175.787 176.094 0.183 0.000 1.035 131 V CA -1.080 61.309 62.300 0.149 0.000 0.873 131 V CB 0.970 32.814 31.823 0.036 0.000 0.992 131 V HN 1.082 nan 8.190 nan 0.000 0.428 132 K N 2.823 123.327 120.400 0.174 0.000 2.579 132 K HA 0.660 4.978 4.320 -0.003 0.000 0.284 132 K C -0.921 175.724 176.600 0.076 0.000 0.990 132 K CA -1.216 55.145 56.287 0.124 0.000 0.880 132 K CB 2.113 34.754 32.500 0.236 0.000 1.488 132 K HN 0.566 nan 8.250 nan 0.000 0.425 133 R N 1.145 121.652 120.500 0.013 0.000 2.694 133 R HA 0.186 4.524 4.340 -0.003 0.000 0.268 133 R C -2.084 174.247 176.300 0.053 0.000 1.061 133 R CA -1.346 54.765 56.100 0.017 0.000 1.133 133 R CB 0.154 30.434 30.300 -0.032 0.000 1.020 133 R HN 0.482 nan 8.270 nan 0.000 0.475 134 P HA -0.037 nan 4.420 nan 0.000 0.268 134 P C 0.410 177.700 177.300 -0.017 0.000 1.204 134 P CA 0.602 63.708 63.100 0.011 0.000 0.768 134 P CB 1.065 32.774 31.700 0.015 0.000 0.842 135 G N 2.792 111.533 108.800 -0.099 0.000 2.284 135 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.230 135 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.230 135 G C -0.090 174.598 174.900 -0.354 0.000 1.021 135 G CA -0.282 44.695 45.100 -0.206 0.000 0.619 135 G HN 0.526 nan 8.290 nan 0.000 0.510 136 F N 5.190 124.966 119.950 -0.290 0.000 2.533 136 F HA 0.479 5.005 4.527 -0.002 0.000 0.378 136 F C 0.846 176.448 175.800 -0.330 0.000 1.070 136 F CA -0.824 57.037 58.000 -0.232 0.000 1.172 136 F CB 0.215 39.148 39.000 -0.113 0.000 1.085 136 F HN 0.228 nan 8.300 nan 0.000 0.552 137 H N 5.675 124.429 119.070 -0.527 0.000 2.620 137 H HA 0.425 4.980 4.556 -0.002 0.000 0.313 137 H C -0.509 174.476 175.328 -0.571 0.000 1.075 137 H CA -0.357 55.428 56.048 -0.439 0.000 1.397 137 H CB 1.344 30.927 29.762 -0.297 0.000 1.446 137 H HN 0.325 nan 8.280 nan 0.000 0.493 138 V N 4.195 123.910 119.914 -0.332 0.000 2.588 138 V HA 0.197 4.315 4.120 -0.003 0.000 0.304 138 V C 0.051 176.062 176.094 -0.140 0.000 1.042 138 V CA -0.801 61.336 62.300 -0.272 0.000 0.877 138 V CB 2.342 33.942 31.823 -0.373 0.000 0.996 138 V HN 0.741 nan 8.190 nan 0.000 0.425 139 E N 1.721 121.928 120.200 0.012 0.000 2.195 139 E HA 0.715 5.063 4.350 -0.003 0.000 0.271 139 E C -0.788 175.884 176.600 0.120 0.000 0.923 139 E CA -0.448 56.014 56.400 0.102 0.000 0.790 139 E CB 2.450 32.242 29.700 0.152 0.000 1.155 139 E HN 0.668 nan 8.360 nan 0.000 0.402 140 T N 1.201 115.830 114.554 0.125 0.000 2.942 140 T HA 0.246 4.594 4.350 -0.003 0.000 0.327 140 T C -2.260 172.477 174.700 0.061 0.000 1.360 140 T CA -1.360 60.745 62.100 0.008 0.000 1.055 140 T CB 1.380 70.321 68.868 0.122 0.000 1.261 140 T HN 0.222 nan 8.240 nan 0.000 0.485 141 P HA 0.050 nan 4.420 nan 0.000 0.230 141 P C 0.053 177.336 177.300 -0.029 0.000 1.158 141 P CA 0.371 63.443 63.100 -0.047 0.000 0.769 141 P CB -0.053 31.573 31.700 -0.124 0.000 0.807 142 Y N 1.185 121.501 120.300 0.026 0.000 2.359 142 Y HA 0.194 4.743 4.550 -0.002 0.000 0.330 142 Y C -1.454 174.476 175.900 0.050 0.000 1.143 142 Y CA -2.579 55.532 58.100 0.018 0.000 1.318 142 Y CB 0.323 38.774 38.460 -0.015 0.000 1.234 142 Y HN -0.115 nan 8.280 nan 0.000 0.522 143 P HA 0.086 nan 4.420 nan 0.000 0.214 143 P C -1.037 176.328 177.300 0.109 0.000 1.826 143 P CA -0.048 63.139 63.100 0.146 0.000 0.977 143 P CB -0.072 31.692 31.700 0.107 0.000 1.930 144 L N 1.877 123.161 121.223 0.102 0.000 2.334 144 L HA 0.431 4.769 4.340 -0.003 0.000 0.277 144 L C -0.502 176.301 176.870 -0.112 0.000 1.075 144 L CA -0.971 53.825 54.840 -0.074 0.000 0.804 144 L CB 0.786 42.683 42.059 -0.270 0.000 1.174 144 L HN 0.004 nan 8.230 nan 0.000 0.438 145 L N 4.845 125.989 121.223 -0.132 0.000 2.305 145 L HA 0.514 4.852 4.340 -0.003 0.000 0.281 145 L C -1.160 175.598 176.870 -0.187 0.000 1.085 145 L CA 0.498 55.312 54.840 -0.042 0.000 0.813 145 L CB 0.370 42.427 42.059 -0.003 0.000 1.157 145 L HN 0.456 nan 8.230 nan 0.000 0.436 146 F N 3.610 123.592 119.950 0.054 0.000 2.492 146 F HA 0.758 5.284 4.527 -0.003 0.000 0.327 146 F C 0.375 176.196 175.800 0.034 0.000 1.079 146 F CA -0.460 57.572 58.000 0.054 0.000 0.967 146 F CB 1.819 40.859 39.000 0.067 0.000 1.169 146 F HN 0.625 nan 8.300 nan 0.000 0.472 147 A N 1.541 124.489 122.820 0.214 0.000 2.303 147 A HA 0.533 4.851 4.320 -0.003 0.000 0.320 147 A C -1.193 176.480 177.584 0.147 0.000 1.192 147 A CA -0.726 51.389 52.037 0.130 0.000 0.821 147 A CB 0.359 19.398 19.000 0.065 0.000 1.188 147 A HN 0.610 nan 8.150 nan 0.000 0.492 148 D N 2.472 122.944 120.400 0.121 0.000 2.422 148 D HA 0.340 4.979 4.640 -0.003 0.000 0.227 148 D C -0.361 175.990 176.300 0.086 0.000 1.190 148 D CA 0.359 54.417 54.000 0.097 0.000 0.905 148 D CB 1.047 41.892 40.800 0.075 0.000 1.034 148 D HN 0.157 nan 8.370 nan 0.000 0.507 149 V N 4.834 124.797 119.914 0.081 0.000 2.383 149 V HA 0.246 4.364 4.120 -0.003 0.000 0.275 149 V C -1.934 174.199 176.094 0.064 0.000 1.036 149 V CA -1.761 60.586 62.300 0.079 0.000 0.889 149 V CB 1.322 33.192 31.823 0.079 0.000 0.985 149 V HN 0.297 nan 8.190 nan 0.000 0.459 150 P HA 0.063 nan 4.420 nan 0.000 0.266 150 P C -0.221 177.110 177.300 0.051 0.000 1.195 150 P CA -0.094 63.025 63.100 0.033 0.000 0.768 150 P CB 0.501 32.205 31.700 0.006 0.000 0.838 151 E N 3.009 123.227 120.200 0.030 0.000 2.384 151 E HA 0.161 4.509 4.350 -0.003 0.000 0.266 151 E C -1.531 175.141 176.600 0.119 0.000 1.012 151 E CA 0.356 56.789 56.400 0.054 0.000 0.901 151 E CB -0.138 29.571 29.700 0.014 0.000 0.967 151 E HN 0.367 nan 8.360 nan 0.000 0.435 152 F N 3.880 123.820 119.950 -0.016 0.000 2.941 152 F HA 0.152 4.677 4.527 -0.003 0.000 0.359 152 F C -0.237 175.532 175.800 -0.051 0.000 1.231 152 F CA -0.711 57.278 58.000 -0.019 0.000 1.089 152 F CB 1.132 40.138 39.000 0.010 0.000 1.407 152 F HN 0.538 nan 8.300 nan 0.000 0.538 153 E N 5.438 125.796 120.200 0.265 0.000 2.467 153 E HA 0.165 4.513 4.350 -0.003 0.000 0.321 153 E C -1.384 175.160 176.600 -0.094 0.000 1.388 153 E CA -0.061 56.367 56.400 0.047 0.000 1.508 153 E CB 0.517 30.244 29.700 0.045 0.000 1.250 153 E HN 0.332 nan 8.360 nan 0.000 0.500 154 V N 1.952 121.672 119.914 -0.324 0.000 2.709 154 V HA 0.567 4.685 4.120 -0.003 0.000 0.308 154 V C -0.861 174.800 176.094 -0.722 0.000 1.062 154 V CA -0.282 61.671 62.300 -0.579 0.000 0.901 154 V CB 2.230 33.462 31.823 -0.985 0.000 1.003 154 V HN 0.462 nan 8.190 nan 0.000 0.425 155 S N 3.396 118.746 115.700 -0.582 0.000 2.618 155 S HA 0.511 4.979 4.470 -0.003 0.000 0.277 155 S C 0.680 175.175 174.600 -0.176 0.000 1.138 155 S CA 0.048 58.027 58.200 -0.367 0.000 0.844 155 S CB 1.705 64.824 63.200 -0.135 0.000 1.127 155 S HN 0.698 nan 8.310 nan 0.000 0.474 156 S N 1.068 116.849 115.700 0.134 0.000 2.356 156 S HA -0.090 4.378 4.470 -0.003 0.000 0.223 156 S C 1.850 176.439 174.600 -0.017 0.000 1.032 156 S CA 2.053 60.342 58.200 0.147 0.000 1.005 156 S CB -0.931 62.367 63.200 0.163 0.000 0.867 156 S HN 0.852 nan 8.310 nan 0.000 0.449 157 T N 2.752 117.290 114.554 -0.026 0.000 2.665 157 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 157 T C 1.783 176.439 174.700 -0.073 0.000 1.035 157 T CA 1.560 63.630 62.100 -0.051 0.000 1.151 157 T CB -0.390 68.457 68.868 -0.034 0.000 0.862 157 T HN 0.312 nan 8.240 nan 0.000 0.438 158 M N 0.430 119.977 119.600 -0.088 0.000 2.108 158 M HA -0.086 4.392 4.480 -0.003 0.000 0.261 158 M C 2.133 178.362 176.300 -0.117 0.000 1.066 158 M CA 1.788 57.026 55.300 -0.103 0.000 1.107 158 M CB -0.421 32.099 32.600 -0.133 0.000 1.356 158 M HN 0.270 nan 8.290 nan 0.000 0.406 159 I N -0.323 120.170 120.570 -0.128 0.000 2.252 159 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 159 I C 2.504 178.574 176.117 -0.079 0.000 1.102 159 I CA 1.053 62.275 61.300 -0.130 0.000 1.385 159 I CB -0.442 37.524 38.000 -0.057 0.000 1.064 159 I HN 0.329 nan 8.210 nan 0.000 0.414 160 R N 0.524 120.941 120.500 -0.139 0.000 2.083 160 R HA -0.175 4.163 4.340 -0.003 0.000 0.237 160 R C 2.222 178.519 176.300 -0.005 0.000 1.137 160 R CA 1.249 57.222 56.100 -0.211 0.000 0.951 160 R CB -0.345 29.750 30.300 -0.341 0.000 0.851 160 R HN 0.330 nan 8.270 nan 0.000 0.434 161 E N 0.629 120.809 120.200 -0.032 0.000 2.085 161 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 161 E C 2.035 178.634 176.600 -0.002 0.000 0.994 161 E CA 1.164 57.561 56.400 -0.005 0.000 0.801 161 E CB -0.136 29.549 29.700 -0.025 0.000 0.743 161 E HN 0.323 nan 8.360 nan 0.000 0.453 162 R N -0.522 119.942 120.500 -0.059 0.000 2.096 162 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 162 R C 2.376 178.629 176.300 -0.078 0.000 1.127 162 R CA 0.957 56.992 56.100 -0.109 0.000 0.968 162 R CB -0.371 29.798 30.300 -0.218 0.000 0.861 162 R HN 0.145 nan 8.270 nan 0.000 0.440 163 F N 1.432 121.385 119.950 0.005 0.000 2.146 163 F HA -0.150 4.375 4.527 -0.003 0.000 0.298 163 F C 2.548 178.379 175.800 0.053 0.000 1.096 163 F CA 1.308 59.338 58.000 0.050 0.000 1.275 163 F CB -0.330 38.743 39.000 0.122 0.000 1.008 163 F HN -0.068 nan 8.300 nan 0.000 0.480 164 K N 0.204 120.749 120.400 0.242 0.000 2.057 164 K HA -0.150 4.169 4.320 -0.003 0.000 0.207 164 K C 1.870 178.527 176.600 0.095 0.000 1.049 164 K CA 1.700 58.078 56.287 0.151 0.000 0.931 164 K CB -0.245 32.323 32.500 0.114 0.000 0.714 164 K HN 0.295 nan 8.250 nan 0.000 0.440 165 S N 0.104 115.844 115.700 0.066 0.000 2.605 165 S HA 0.134 4.602 4.470 -0.003 0.000 0.217 165 S C -0.072 174.547 174.600 0.033 0.000 0.958 165 S CA -0.235 57.988 58.200 0.038 0.000 0.919 165 S CB 0.204 63.414 63.200 0.017 0.000 0.780 165 S HN 0.223 nan 8.310 nan 0.000 0.507 166 K N 0.200 120.631 120.400 0.051 0.000 3.230 166 K HA -0.133 4.185 4.320 -0.003 0.000 0.285 166 K C -0.560 176.041 176.600 0.002 0.000 1.196 166 K CA 0.866 57.179 56.287 0.043 0.000 0.838 166 K CB -2.264 30.259 32.500 0.040 0.000 1.262 166 K HN 0.613 nan 8.250 nan 0.000 0.492 167 K N 0.731 121.112 120.400 -0.031 0.000 2.098 167 K HA 0.332 4.650 4.320 -0.003 0.000 0.257 167 K C -2.205 174.331 176.600 -0.106 0.000 0.999 167 K CA -1.886 54.367 56.287 -0.056 0.000 0.924 167 K CB 0.534 32.998 32.500 -0.059 0.000 1.028 167 K HN -0.183 nan 8.250 nan 0.000 0.466 168 P HA -0.028 nan 4.420 nan 0.000 0.268 168 P C 0.103 177.295 177.300 -0.180 0.000 1.208 168 P CA 0.072 63.111 63.100 -0.101 0.000 0.777 168 P CB 0.526 32.206 31.700 -0.034 0.000 0.875 169 T N -3.879 110.548 114.554 -0.211 0.000 3.087 169 T HA 0.170 4.518 4.350 -0.003 0.000 0.283 169 T C -0.087 174.526 174.700 -0.144 0.000 0.956 169 T CA -0.378 61.568 62.100 -0.256 0.000 0.894 169 T CB -0.722 67.840 68.868 -0.509 0.000 1.160 169 T HN 0.144 nan 8.240 nan 0.000 0.532 170 D N 1.910 122.221 120.400 -0.150 0.000 2.488 170 D HA 0.296 4.934 4.640 -0.003 0.000 0.238 170 D C -0.028 176.146 176.300 -0.211 0.000 1.138 170 D CA 0.558 54.363 54.000 -0.324 0.000 0.873 170 D CB -0.101 40.417 40.800 -0.470 0.000 1.183 170 D HN 0.415 nan 8.370 nan 0.000 0.458 171 Y N -1.224 119.115 120.300 0.065 0.000 4.929 171 Y HA -0.316 4.232 4.550 -0.003 0.000 0.253 171 Y C 1.139 177.150 175.900 0.185 0.000 0.946 171 Y CA 0.128 58.293 58.100 0.109 0.000 1.905 171 Y CB -1.546 36.965 38.460 0.085 0.000 1.400 171 Y HN 0.398 nan 8.280 nan 0.000 0.531 172 L N -0.149 121.177 121.223 0.172 0.000 2.537 172 L HA 0.315 4.653 4.340 -0.003 0.000 0.224 172 L C 0.876 177.780 176.870 0.056 0.000 1.065 172 L CA 0.517 55.410 54.840 0.088 0.000 0.860 172 L CB 0.490 42.528 42.059 -0.036 0.000 1.086 172 L HN 0.273 nan 8.230 nan 0.000 0.482 173 I N -4.337 116.281 120.570 0.080 0.000 2.969 173 I HA 0.567 4.735 4.170 -0.003 0.000 0.307 173 I C -2.799 173.382 176.117 0.107 0.000 1.149 173 I CA -2.552 58.825 61.300 0.128 0.000 1.008 173 I CB 1.767 39.866 38.000 0.165 0.000 1.232 173 I HN -0.297 nan 8.210 nan 0.000 0.435 174 P HA 0.127 nan 4.420 nan 0.000 0.268 174 P C -0.246 177.094 177.300 0.067 0.000 1.205 174 P CA -0.011 63.136 63.100 0.079 0.000 0.771 174 P CB 0.571 32.310 31.700 0.065 0.000 0.858 175 D N 2.289 122.712 120.400 0.037 0.000 2.149 175 D HA -0.169 4.469 4.640 -0.003 0.000 0.198 175 D C 1.323 177.658 176.300 0.058 0.000 0.990 175 D CA 1.496 55.515 54.000 0.032 0.000 0.839 175 D CB 0.035 40.837 40.800 0.005 0.000 0.948 175 D HN 0.487 nan 8.370 nan 0.000 0.460 176 K N 0.385 120.814 120.400 0.048 0.000 2.211 176 K HA -0.045 4.273 4.320 -0.003 0.000 0.203 176 K C 2.158 178.807 176.600 0.081 0.000 1.050 176 K CA 0.357 56.675 56.287 0.051 0.000 0.945 176 K CB 0.206 32.717 32.500 0.018 0.000 0.732 176 K HN 0.019 nan 8.250 nan 0.000 0.451 177 V N 1.772 121.738 119.914 0.087 0.000 2.407 177 V HA -0.204 3.914 4.120 -0.003 0.000 0.245 177 V C 2.352 178.564 176.094 0.197 0.000 1.041 177 V CA 1.485 63.858 62.300 0.121 0.000 1.040 177 V CB -0.333 31.563 31.823 0.123 0.000 0.671 177 V HN 0.306 nan 8.190 nan 0.000 0.455 178 K N 0.828 121.358 120.400 0.216 0.000 2.026 178 K HA -0.269 4.049 4.320 -0.003 0.000 0.208 178 K C 2.291 178.992 176.600 0.168 0.000 1.048 178 K CA 2.047 58.511 56.287 0.296 0.000 0.929 178 K CB -0.208 32.443 32.500 0.252 0.000 0.713 178 K HN 0.376 nan 8.250 nan 0.000 0.439 179 K N -0.340 120.134 120.400 0.123 0.000 2.063 179 K HA -0.234 4.084 4.320 -0.003 0.000 0.208 179 K C 2.149 178.784 176.600 0.059 0.000 1.048 179 K CA 1.655 57.989 56.287 0.077 0.000 0.928 179 K CB -0.310 32.232 32.500 0.069 0.000 0.713 179 K HN 0.264 nan 8.250 nan 0.000 0.442 180 Y N 0.747 121.028 120.300 -0.032 0.000 2.242 180 Y HA -0.172 4.376 4.550 -0.003 0.000 0.291 180 Y C 1.816 177.630 175.900 -0.144 0.000 1.137 180 Y CA 1.151 59.211 58.100 -0.067 0.000 1.181 180 Y CB 0.042 38.466 38.460 -0.059 0.000 0.989 180 Y HN -0.152 nan 8.280 nan 0.000 0.527 181 V N 0.546 120.413 119.914 -0.078 0.000 2.307 181 V HA -0.277 3.841 4.120 -0.003 0.000 0.245 181 V C 2.063 177.929 176.094 -0.380 0.000 1.045 181 V CA 2.300 64.394 62.300 -0.344 0.000 1.024 181 V CB -0.550 30.926 31.823 -0.579 0.000 0.651 181 V HN 0.420 nan 8.190 nan 0.000 0.449 182 E N 0.623 120.688 120.200 -0.225 0.000 2.031 182 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 182 E C 2.068 178.568 176.600 -0.166 0.000 0.994 182 E CA 1.587 57.901 56.400 -0.145 0.000 0.800 182 E CB -0.220 29.462 29.700 -0.029 0.000 0.752 182 E HN 0.815 nan 8.360 nan 0.000 0.447 183 E N 0.342 120.433 120.200 -0.182 0.000 2.482 183 E HA -0.026 4.322 4.350 -0.003 0.000 0.196 183 E C 1.004 177.454 176.600 -0.251 0.000 1.047 183 E CA 0.349 56.642 56.400 -0.179 0.000 0.869 183 E CB 0.007 29.628 29.700 -0.131 0.000 0.836 183 E HN 0.139 nan 8.360 nan 0.000 0.520 184 N N 0.696 119.167 118.700 -0.380 0.000 2.203 184 N HA 0.056 4.794 4.740 -0.003 0.000 0.207 184 N C 0.604 175.898 175.510 -0.360 0.000 1.130 184 N CA 0.633 53.430 53.050 -0.422 0.000 0.861 184 N CB 1.305 39.354 38.487 -0.729 0.000 1.005 184 N HN 0.334 nan 8.380 nan 0.000 0.507 185 G N 1.748 110.373 108.800 -0.292 0.000 2.341 185 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.292 185 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.292 185 G C 0.070 174.792 174.900 -0.296 0.000 1.021 185 G CA 0.315 45.275 45.100 -0.233 0.000 0.905 185 G HN 0.265 nan 8.290 nan 0.000 0.508 186 L N -1.243 119.705 121.223 -0.457 0.000 2.418 186 L HA 0.454 4.792 4.340 -0.003 0.000 0.265 186 L C 1.131 177.698 176.870 -0.505 0.000 1.143 186 L CA -1.050 53.402 54.840 -0.646 0.000 0.809 186 L CB 0.424 41.876 42.059 -1.013 0.000 1.124 186 L HN 0.325 nan 8.230 nan 0.000 0.456 187 Y N 0.663 120.880 120.300 -0.138 0.000 3.125 187 Y HA -0.248 4.300 4.550 -0.003 0.000 0.200 187 Y C 0.768 176.656 175.900 -0.020 0.000 1.373 187 Y CA 0.375 58.440 58.100 -0.059 0.000 1.180 187 Y CB -2.867 35.563 38.460 -0.051 0.000 1.381 187 Y HN 0.690 nan 8.280 nan 0.000 0.501 188 E N 0.000 120.241 120.200 0.069 0.000 2.725 188 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 188 E CA 0.000 56.429 56.400 0.048 0.000 0.976 188 E CB 0.000 29.743 29.700 0.072 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440