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 3e28_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XXXTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV FDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI L 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 D N 1.093 121.501 120.400 0.013 0.000 2.110 2 D HA 0.057 4.697 4.640 -0.000 0.000 0.202 2 D C 1.546 177.853 176.300 0.011 0.000 0.975 2 D CA 1.556 55.565 54.000 0.015 0.000 0.839 2 D CB -0.274 40.532 40.800 0.009 0.000 0.996 2 D HN 0.407 nan 8.370 nan 0.000 0.464 3 K N 0.105 120.503 120.400 -0.003 0.000 2.090 3 K HA -0.212 4.108 4.320 -0.000 0.000 0.218 3 K C 1.973 178.552 176.600 -0.036 0.000 1.055 3 K CA 1.338 57.613 56.287 -0.020 0.000 0.941 3 K CB -0.174 32.309 32.500 -0.028 0.000 0.722 3 K HN 0.130 nan 8.250 nan 0.000 0.458 4 I N 1.210 121.763 120.570 -0.030 0.000 2.133 4 I HA -0.245 3.925 4.170 -0.000 0.000 0.238 4 I C 2.052 178.171 176.117 0.004 0.000 1.074 4 I CA 1.455 62.718 61.300 -0.062 0.000 1.342 4 I CB -0.865 37.126 38.000 -0.015 0.000 1.053 4 I HN 0.210 nan 8.210 nan 0.000 0.404 5 K N 0.345 120.811 120.400 0.110 0.000 2.218 5 K HA -0.268 4.052 4.320 -0.000 0.000 0.205 5 K C 2.020 178.697 176.600 0.128 0.000 1.046 5 K CA 1.398 57.795 56.287 0.184 0.000 0.933 5 K CB -0.155 32.410 32.500 0.109 0.000 0.728 5 K HN 0.283 nan 8.250 nan 0.000 0.454 6 Q N 1.134 120.966 119.800 0.053 0.000 2.083 6 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 6 Q C 1.928 177.938 176.000 0.016 0.000 0.969 6 Q CA 0.902 56.726 55.803 0.035 0.000 0.838 6 Q CB -0.255 28.489 28.738 0.010 0.000 0.900 6 Q HN 0.125 nan 8.270 nan 0.000 0.436 7 L N -0.108 121.080 121.223 -0.058 0.000 2.013 7 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 7 L C 1.896 178.703 176.870 -0.104 0.000 1.073 7 L CA 1.903 56.654 54.840 -0.148 0.000 0.753 7 L CB -1.290 40.588 42.059 -0.300 0.000 0.890 7 L HN 0.296 nan 8.230 nan 0.000 0.432 8 F N -0.090 119.875 119.950 0.024 0.000 2.134 8 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 8 F C 2.529 178.383 175.800 0.091 0.000 1.097 8 F CA 1.277 59.307 58.000 0.050 0.000 1.264 8 F CB -1.297 37.716 39.000 0.022 0.000 1.001 8 F HN 0.184 nan 8.300 nan 0.000 0.479 9 A N 0.511 123.481 122.820 0.251 0.000 1.865 9 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 9 A C 2.087 179.800 177.584 0.215 0.000 1.191 9 A CA 2.200 54.354 52.037 0.195 0.000 0.623 9 A CB -1.061 18.011 19.000 0.120 0.000 0.826 9 A HN 0.370 nan 8.150 nan 0.000 0.444 10 N N 0.324 119.112 118.700 0.147 0.000 2.137 10 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 10 N C 1.634 177.258 175.510 0.189 0.000 1.017 10 N CA 1.475 54.603 53.050 0.129 0.000 0.859 10 N CB -0.559 37.957 38.487 0.048 0.000 1.002 10 N HN 0.735 nan 8.380 nan 0.000 0.428 11 N N -0.628 118.190 118.700 0.196 0.000 2.207 11 N HA -0.170 4.570 4.740 -0.000 0.000 0.182 11 N C 1.679 177.419 175.510 0.382 0.000 1.020 11 N CA 0.581 53.790 53.050 0.264 0.000 0.858 11 N CB -0.159 38.446 38.487 0.197 0.000 0.991 11 N HN 0.242 nan 8.380 nan 0.000 0.427 12 Y N 2.085 122.515 120.300 0.217 0.000 2.181 12 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 12 Y C 2.920 178.900 175.900 0.133 0.000 1.146 12 Y CA 2.237 60.436 58.100 0.164 0.000 1.164 12 Y CB -0.459 38.075 38.460 0.124 0.000 0.982 12 Y HN 0.212 nan 8.280 nan 0.000 0.515 13 S N -1.364 114.486 115.700 0.251 0.000 2.387 13 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 13 S C 1.849 176.507 174.600 0.097 0.000 1.026 13 S CA 0.854 59.136 58.200 0.136 0.000 0.972 13 S CB -1.411 61.889 63.200 0.166 0.000 0.814 13 S HN 0.700 nan 8.310 nan 0.000 0.477 14 W N 2.612 123.914 121.300 0.004 0.000 2.392 14 W HA 0.144 4.804 4.660 -0.000 0.000 0.279 14 W C 2.302 178.797 176.519 -0.041 0.000 1.225 14 W CA 1.029 58.366 57.345 -0.014 0.000 1.233 14 W CB -0.381 29.078 29.460 -0.002 0.000 1.122 14 W HN 0.392 nan 8.180 nan 0.000 0.561 15 A N -0.086 122.665 122.820 -0.115 0.000 1.874 15 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 15 A C 1.836 179.195 177.584 -0.375 0.000 1.189 15 A CA 1.660 53.486 52.037 -0.350 0.000 0.615 15 A CB -0.833 18.096 19.000 -0.119 0.000 0.830 15 A HN 0.370 nan 8.150 nan 0.000 0.443 16 Q N -0.360 119.254 119.800 -0.311 0.000 2.002 16 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 16 Q C 1.642 177.509 176.000 -0.222 0.000 0.988 16 Q CA 1.388 57.034 55.803 -0.261 0.000 0.843 16 Q CB -0.199 28.397 28.738 -0.236 0.000 0.908 16 Q HN 0.552 nan 8.270 nan 0.000 0.420 17 R N 0.712 121.094 120.500 -0.197 0.000 4.432 17 R HA 0.034 4.374 4.340 -0.000 0.000 0.165 17 R C -0.952 175.153 176.300 -0.326 0.000 1.929 17 R CA 0.304 56.291 56.100 -0.187 0.000 1.469 17 R CB -0.507 29.731 30.300 -0.104 0.000 1.368 17 R HN 0.167 nan 8.270 nan 0.000 0.811 35 P HA 0.421 nan 4.420 nan 0.000 0.277 35 P C -0.245 176.831 177.300 -0.373 0.000 1.240 35 P CA -0.341 62.645 63.100 -0.190 0.000 0.798 35 P CB 0.654 32.361 31.700 0.013 0.000 0.979 36 H N -0.017 119.041 119.070 -0.020 0.000 2.893 36 H HA 0.205 4.761 4.556 -0.000 0.000 0.270 36 H C -0.275 174.807 175.328 -0.409 0.000 1.095 36 H CA 0.316 56.216 56.048 -0.246 0.000 1.186 36 H CB 0.388 29.904 29.762 -0.410 0.000 1.562 36 H HN 0.423 nan 8.280 nan 0.000 0.536 37 Y N 0.554 121.016 120.300 0.270 0.000 2.492 37 Y HA 0.306 4.856 4.550 -0.000 0.000 0.346 37 Y C -0.519 175.564 175.900 0.304 0.000 0.997 37 Y CA -1.177 57.092 58.100 0.282 0.000 1.025 37 Y CB 2.079 40.701 38.460 0.270 0.000 1.263 37 Y HN -0.139 nan 8.280 nan 0.000 0.454 38 L N 3.947 125.432 121.223 0.438 0.000 2.275 38 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 38 L C -1.293 175.778 176.870 0.336 0.000 1.046 38 L CA -0.843 54.240 54.840 0.405 0.000 0.805 38 L CB 0.544 42.801 42.059 0.330 0.000 1.193 38 L HN 0.767 nan 8.230 nan 0.000 0.426 39 W N 8.416 129.774 121.300 0.096 0.000 2.318 39 W HA 0.423 5.083 4.660 0.000 0.000 0.315 39 W C -1.344 175.184 176.519 0.015 0.000 1.033 39 W CA -0.897 56.462 57.345 0.022 0.000 1.275 39 W CB 1.335 30.793 29.460 -0.004 0.000 1.250 39 W HN 0.437 nan 8.180 nan 0.000 0.421 40 I N 7.126 127.608 120.570 -0.146 0.000 2.276 40 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 40 I C 0.888 176.884 176.117 -0.202 0.000 1.109 40 I CA -0.030 61.242 61.300 -0.046 0.000 1.229 40 I CB 0.146 38.148 38.000 0.003 0.000 1.452 40 I HN 0.357 nan 8.210 nan 0.000 0.497 41 G N 4.097 112.886 108.800 -0.018 0.000 2.820 41 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 41 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 41 G C -1.206 173.736 174.900 0.069 0.000 1.323 41 G CA -0.446 44.689 45.100 0.058 0.000 1.055 41 G HN 0.538 nan 8.290 nan 0.000 0.520 42 C N -0.549 118.804 119.300 0.088 0.000 2.366 42 C HA 0.595 5.055 4.460 -0.000 0.000 0.345 42 C C 2.010 177.011 174.990 0.019 0.000 1.209 42 C CA -0.234 58.836 59.018 0.087 0.000 2.050 42 C CB 1.005 28.881 27.740 0.225 0.000 2.359 42 C HN 0.650 nan 8.230 nan 0.000 0.527 43 S N 2.322 118.027 115.700 0.009 0.000 2.474 43 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 43 S C 1.219 175.816 174.600 -0.005 0.000 0.997 43 S CA 1.242 59.425 58.200 -0.029 0.000 0.949 43 S CB -0.202 62.963 63.200 -0.058 0.000 0.766 43 S HN 0.832 nan 8.310 nan 0.000 0.517 44 D N 2.050 122.488 120.400 0.064 0.000 2.149 44 D HA -0.005 4.635 4.640 -0.000 0.000 0.201 44 D C 1.100 177.401 176.300 0.002 0.000 0.972 44 D CA 0.465 54.524 54.000 0.099 0.000 0.835 44 D CB -0.450 40.526 40.800 0.294 0.000 0.966 44 D HN 0.451 nan 8.370 nan 0.000 0.476 45 S N 0.711 116.286 115.700 -0.208 0.000 2.558 45 S HA 0.098 4.568 4.470 -0.000 0.000 0.287 45 S C 1.062 175.564 174.600 -0.162 0.000 1.321 45 S CA -0.227 57.717 58.200 -0.427 0.000 1.048 45 S CB 1.260 64.103 63.200 -0.595 0.000 0.844 45 S HN 0.167 nan 8.310 nan 0.000 0.512 46 R N 0.384 120.827 120.500 -0.095 0.000 2.307 46 R HA 0.215 4.555 4.340 -0.000 0.000 0.200 46 R C -0.613 175.639 176.300 -0.079 0.000 0.893 46 R CA 0.090 56.161 56.100 -0.048 0.000 1.042 46 R CB 0.166 30.478 30.300 0.019 0.000 1.059 46 R HN 0.501 nan 8.270 nan 0.000 0.530 47 V N 3.868 123.701 119.914 -0.134 0.000 2.357 47 V HA 0.288 4.408 4.120 -0.000 0.000 0.284 47 V C -2.282 173.624 176.094 -0.314 0.000 1.018 47 V CA -2.260 59.913 62.300 -0.212 0.000 0.841 47 V CB 1.536 33.203 31.823 -0.260 0.000 0.991 47 V HN -0.043 nan 8.190 nan 0.000 0.437 48 P HA 0.121 nan 4.420 nan 0.000 0.267 48 P C 0.896 177.925 177.300 -0.450 0.000 1.200 48 P CA 0.127 63.040 63.100 -0.311 0.000 0.772 48 P CB 0.826 32.377 31.700 -0.247 0.000 0.855 49 A N 2.915 125.347 122.820 -0.645 0.000 1.917 49 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 49 A C 1.856 179.022 177.584 -0.697 0.000 1.182 49 A CA 1.858 53.244 52.037 -1.085 0.000 0.633 49 A CB -1.142 16.629 19.000 -2.047 0.000 0.819 49 A HN 0.588 nan 8.150 nan 0.000 0.448 50 E N -0.371 119.546 120.200 -0.472 0.000 2.160 50 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 50 E C 1.960 178.428 176.600 -0.219 0.000 0.991 50 E CA 1.633 57.864 56.400 -0.281 0.000 0.810 50 E CB -0.138 29.452 29.700 -0.184 0.000 0.742 50 E HN 0.737 nan 8.360 nan 0.000 0.466 51 K N 0.180 120.438 120.400 -0.237 0.000 2.044 51 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 51 K C 1.948 178.446 176.600 -0.170 0.000 1.045 51 K CA 0.835 57.019 56.287 -0.173 0.000 0.951 51 K CB -0.024 32.377 32.500 -0.165 0.000 0.738 51 K HN 0.155 nan 8.250 nan 0.000 0.443 52 L N -0.080 120.994 121.223 -0.249 0.000 2.201 52 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 52 L C 1.969 178.768 176.870 -0.118 0.000 1.105 52 L CA 1.963 56.683 54.840 -0.199 0.000 0.775 52 L CB -1.307 40.501 42.059 -0.418 0.000 0.913 52 L HN 0.171 nan 8.230 nan 0.000 0.440 53 T N -4.828 109.621 114.554 -0.175 0.000 3.067 53 T HA 0.072 4.422 4.350 -0.000 0.000 0.257 53 T C 1.151 175.799 174.700 -0.087 0.000 1.105 53 T CA 0.375 62.407 62.100 -0.115 0.000 1.104 53 T CB -0.569 68.190 68.868 -0.182 0.000 0.925 53 T HN 0.435 nan 8.240 nan 0.000 0.498 54 N N 0.602 119.246 118.700 -0.094 0.000 2.740 54 N HA -0.121 4.619 4.740 -0.000 0.000 0.248 54 N C -0.911 174.575 175.510 -0.041 0.000 1.062 54 N CA 0.134 53.150 53.050 -0.057 0.000 0.704 54 N CB -1.801 36.667 38.487 -0.031 0.000 0.968 54 N HN 0.376 nan 8.380 nan 0.000 0.547 55 L N 0.951 122.138 121.223 -0.060 0.000 2.399 55 L HA 0.408 4.748 4.340 -0.000 0.000 0.265 55 L C 1.125 177.999 176.870 0.007 0.000 1.089 55 L CA -0.196 54.634 54.840 -0.016 0.000 0.802 55 L CB 0.854 42.893 42.059 -0.033 0.000 1.180 55 L HN 0.173 nan 8.230 nan 0.000 0.454 56 E N 2.556 122.786 120.200 0.049 0.000 2.354 56 E HA 0.205 4.555 4.350 -0.000 0.000 0.269 56 E C -2.189 174.445 176.600 0.058 0.000 1.036 56 E CA -1.645 54.787 56.400 0.053 0.000 0.876 56 E CB 0.867 30.609 29.700 0.070 0.000 1.009 56 E HN 0.333 nan 8.360 nan 0.000 0.416 57 P HA 0.073 nan 4.420 nan 0.000 0.267 57 P C 0.151 177.489 177.300 0.064 0.000 1.209 57 P CA 0.695 63.825 63.100 0.049 0.000 0.763 57 P CB 0.695 32.428 31.700 0.055 0.000 0.816 58 G N 2.677 111.519 108.800 0.070 0.000 2.218 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 58 G C 1.022 175.983 174.900 0.102 0.000 0.994 58 G CA -0.175 44.974 45.100 0.081 0.000 0.637 58 G HN 0.511 nan 8.290 nan 0.000 0.505 59 E N -0.229 120.057 120.200 0.144 0.000 2.152 59 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 59 E C 0.938 177.718 176.600 0.300 0.000 0.983 59 E CA 0.433 56.978 56.400 0.242 0.000 0.818 59 E CB 0.133 30.032 29.700 0.332 0.000 0.758 59 E HN 0.503 nan 8.360 nan 0.000 0.467 60 L N 1.441 122.797 121.223 0.222 0.000 2.276 60 L HA 0.258 4.598 4.340 -0.000 0.000 0.286 60 L C -0.508 176.525 176.870 0.270 0.000 1.061 60 L CA -0.696 54.284 54.840 0.234 0.000 0.807 60 L CB 0.659 42.745 42.059 0.046 0.000 1.177 60 L HN -0.037 nan 8.230 nan 0.000 0.429 61 F N 5.007 125.053 119.950 0.161 0.000 2.402 61 F HA 0.587 5.114 4.527 -0.000 0.000 0.355 61 F C -0.715 175.200 175.800 0.192 0.000 1.123 61 F CA -0.666 57.422 58.000 0.146 0.000 1.021 61 F CB 1.117 40.197 39.000 0.134 0.000 1.160 61 F HN 0.021 nan 8.300 nan 0.000 0.451 62 V N 5.753 125.516 119.914 -0.250 0.000 2.555 62 V HA 0.348 4.468 4.120 -0.000 0.000 0.302 62 V C -1.161 174.850 176.094 -0.138 0.000 1.038 62 V CA -0.790 61.459 62.300 -0.085 0.000 0.887 62 V CB 1.639 33.448 31.823 -0.024 0.000 0.991 62 V HN 0.769 nan 8.190 nan 0.000 0.434 63 H N 4.119 123.131 119.070 -0.097 0.000 2.547 63 H HA 0.718 5.274 4.556 0.000 0.000 0.342 63 H C -0.575 174.761 175.328 0.014 0.000 1.048 63 H CA -0.623 55.380 56.048 -0.075 0.000 1.204 63 H CB 1.209 30.930 29.762 -0.069 0.000 1.493 63 H HN 0.595 nan 8.280 nan 0.000 0.511 64 R N 3.773 124.020 120.500 -0.420 0.000 2.532 64 R HA 0.327 4.667 4.340 -0.000 0.000 0.297 64 R C -0.874 175.163 176.300 -0.439 0.000 0.984 64 R CA -0.935 54.985 56.100 -0.299 0.000 0.884 64 R CB 1.263 31.490 30.300 -0.122 0.000 1.182 64 R HN 0.864 nan 8.270 nan 0.000 0.442 65 N N -0.703 117.832 118.700 -0.276 0.000 2.761 65 N HA 0.337 5.077 4.740 -0.000 0.000 0.283 65 N C -1.096 174.422 175.510 0.014 0.000 1.377 65 N CA -0.897 52.061 53.050 -0.152 0.000 0.791 65 N CB 0.885 39.364 38.487 -0.012 0.000 1.540 65 N HN 0.086 nan 8.380 nan 0.000 0.539 66 V N 0.260 120.196 119.914 0.037 0.000 2.470 66 V HA 0.457 4.577 4.120 -0.000 0.000 0.276 66 V C 0.900 177.195 176.094 0.335 0.000 1.040 66 V CA 0.450 62.838 62.300 0.147 0.000 1.008 66 V CB -0.467 31.392 31.823 0.059 0.000 0.990 66 V HN 1.149 nan 8.190 nan 0.000 0.477 67 A N 5.381 128.333 122.820 0.220 0.000 2.905 67 A HA -0.192 4.128 4.320 -0.000 0.000 0.260 67 A C 0.897 178.574 177.584 0.154 0.000 1.398 67 A CA 0.644 52.787 52.037 0.176 0.000 0.840 67 A CB -2.184 16.912 19.000 0.159 0.000 1.059 67 A HN 1.971 nan 8.150 nan 0.000 0.647 68 N N -1.700 117.096 118.700 0.160 0.000 2.686 68 N HA -0.235 4.505 4.740 -0.000 0.000 0.261 68 N C -0.294 175.272 175.510 0.093 0.000 1.001 68 N CA 1.606 54.722 53.050 0.110 0.000 0.764 68 N CB -1.361 37.166 38.487 0.067 0.000 0.898 68 N HN 0.919 nan 8.380 nan 0.000 0.544 69 Q N -0.007 119.881 119.800 0.147 0.000 2.245 69 Q HA 0.523 4.863 4.340 -0.000 0.000 0.256 69 Q C -0.194 175.820 176.000 0.024 0.000 0.942 69 Q CA -0.836 54.989 55.803 0.037 0.000 0.896 69 Q CB 2.240 30.940 28.738 -0.064 0.000 1.272 69 Q HN 0.242 nan 8.270 nan 0.000 0.442 70 V N 4.514 124.380 119.914 -0.081 0.000 2.235 70 V HA 0.282 4.402 4.120 -0.000 0.000 0.266 70 V C -0.054 175.893 176.094 -0.246 0.000 1.055 70 V CA -0.299 61.938 62.300 -0.105 0.000 0.844 70 V CB 0.212 31.991 31.823 -0.074 0.000 1.097 70 V HN 0.666 nan 8.190 nan 0.000 0.453 71 I N 3.410 123.776 120.570 -0.339 0.000 2.529 71 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 71 I C 1.755 177.678 176.117 -0.323 0.000 1.082 71 I CA -0.346 60.615 61.300 -0.565 0.000 1.406 71 I CB 0.872 38.379 38.000 -0.823 0.000 1.405 71 I HN 0.579 nan 8.210 nan 0.000 0.548 72 H N 3.305 122.244 119.070 -0.219 0.000 2.390 72 H HA -0.121 4.435 4.556 0.000 0.000 0.298 72 H C 1.616 176.875 175.328 -0.116 0.000 1.106 72 H CA 2.024 57.986 56.048 -0.143 0.000 1.297 72 H CB -0.341 29.359 29.762 -0.104 0.000 1.375 72 H HN 0.659 nan 8.280 nan 0.000 0.509 73 T N -1.548 113.022 114.554 0.027 0.000 3.174 73 T HA 0.076 4.426 4.350 -0.000 0.000 0.269 73 T C 0.159 174.888 174.700 0.048 0.000 1.017 73 T CA -0.407 61.714 62.100 0.034 0.000 0.899 73 T CB 0.140 69.051 68.868 0.072 0.000 1.077 73 T HN 0.005 nan 8.240 nan 0.000 0.552 74 D N 0.786 121.198 120.400 0.019 0.000 2.339 74 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 74 D C 0.506 176.869 176.300 0.105 0.000 1.183 74 D CA -1.157 52.910 54.000 0.113 0.000 0.859 74 D CB 0.189 41.077 40.800 0.146 0.000 1.067 74 D HN 0.133 nan 8.370 nan 0.000 0.484 75 F N 3.759 123.738 119.950 0.049 0.000 2.171 75 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 75 F C 2.076 177.880 175.800 0.007 0.000 1.090 75 F CA 0.979 58.993 58.000 0.023 0.000 1.293 75 F CB 0.051 39.066 39.000 0.026 0.000 1.013 75 F HN 0.423 nan 8.300 nan 0.000 0.486 76 N N 0.088 118.945 118.700 0.262 0.000 2.039 76 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 76 N C 2.161 177.650 175.510 -0.035 0.000 1.044 76 N CA 1.899 55.040 53.050 0.152 0.000 0.847 76 N CB -1.036 37.556 38.487 0.176 0.000 1.030 76 N HN 0.427 nan 8.380 nan 0.000 0.422 77 C N 0.584 119.827 119.300 -0.095 0.000 2.466 77 C HA 0.165 4.625 4.460 -0.000 0.000 0.278 77 C C 2.777 177.646 174.990 -0.201 0.000 1.288 77 C CA -0.000 58.814 59.018 -0.339 0.000 1.722 77 C CB -1.401 26.254 27.740 -0.143 0.000 2.017 77 C HN 0.459 nan 8.230 nan 0.000 0.488 78 L N 0.782 121.925 121.223 -0.134 0.000 2.079 78 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 78 L C 2.712 179.494 176.870 -0.147 0.000 1.081 78 L CA 2.011 56.754 54.840 -0.161 0.000 0.752 78 L CB -1.338 40.584 42.059 -0.228 0.000 0.896 78 L HN 0.420 nan 8.230 nan 0.000 0.433 79 S N -0.451 115.177 115.700 -0.119 0.000 2.356 79 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 79 S C 2.070 176.705 174.600 0.058 0.000 1.032 79 S CA 1.269 59.460 58.200 -0.015 0.000 1.005 79 S CB -0.228 63.039 63.200 0.111 0.000 0.867 79 S HN 0.244 nan 8.310 nan 0.000 0.449 80 V N 1.570 121.496 119.914 0.020 0.000 2.332 80 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 80 V C 2.296 178.520 176.094 0.216 0.000 1.055 80 V CA 1.536 63.917 62.300 0.136 0.000 1.038 80 V CB -0.909 30.876 31.823 -0.063 0.000 0.651 80 V HN 0.339 nan 8.190 nan 0.000 0.450 81 V N -0.325 119.623 119.914 0.058 0.000 2.307 81 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 81 V C 2.512 178.622 176.094 0.026 0.000 1.045 81 V CA 2.194 64.515 62.300 0.034 0.000 1.024 81 V CB -0.678 31.114 31.823 -0.051 0.000 0.651 81 V HN 0.560 nan 8.190 nan 0.000 0.449 82 Q N -0.589 119.217 119.800 0.011 0.000 2.050 82 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 82 Q C 2.286 178.323 176.000 0.062 0.000 0.980 82 Q CA 2.237 58.041 55.803 0.001 0.000 0.840 82 Q CB -0.399 28.327 28.738 -0.021 0.000 0.898 82 Q HN 0.707 nan 8.270 nan 0.000 0.424 83 Y N 0.808 121.107 120.300 -0.002 0.000 2.128 83 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 83 Y C 2.188 178.043 175.900 -0.074 0.000 1.154 83 Y CA 1.836 59.928 58.100 -0.013 0.000 1.149 83 Y CB -0.676 37.817 38.460 0.055 0.000 0.976 83 Y HN 0.210 nan 8.280 nan 0.000 0.505 84 A N -0.734 122.096 122.820 0.016 0.000 1.865 84 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 84 A C 2.416 179.906 177.584 -0.157 0.000 1.191 84 A CA 2.435 54.406 52.037 -0.109 0.000 0.623 84 A CB -1.376 17.731 19.000 0.178 0.000 0.826 84 A HN 0.322 nan 8.150 nan 0.000 0.444 85 V N 0.225 120.085 119.914 -0.090 0.000 2.283 85 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 85 V C 2.080 178.099 176.094 -0.125 0.000 1.039 85 V CA 2.298 64.535 62.300 -0.106 0.000 1.016 85 V CB -0.676 31.082 31.823 -0.109 0.000 0.650 85 V HN 0.513 nan 8.190 nan 0.000 0.449 86 D N -0.680 119.649 120.400 -0.118 0.000 2.213 86 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 86 D C 1.911 178.131 176.300 -0.133 0.000 0.961 86 D CA 1.000 54.937 54.000 -0.103 0.000 0.853 86 D CB 0.242 41.001 40.800 -0.067 0.000 0.967 86 D HN 0.350 nan 8.370 nan 0.000 0.496 87 V N 0.341 120.126 119.914 -0.215 0.000 2.599 87 V HA 0.043 4.163 4.120 -0.000 0.000 0.237 87 V C 2.404 178.274 176.094 -0.373 0.000 1.081 87 V CA 0.318 62.447 62.300 -0.285 0.000 1.107 87 V CB -0.247 31.354 31.823 -0.371 0.000 0.808 87 V HN 0.066 nan 8.190 nan 0.000 0.486 88 L N -0.030 120.867 121.223 -0.544 0.000 2.275 88 L HA 0.009 4.349 4.340 -0.000 0.000 0.215 88 L C 1.090 177.789 176.870 -0.285 0.000 1.119 88 L CA 0.617 55.168 54.840 -0.481 0.000 0.790 88 L CB -0.361 41.308 42.059 -0.649 0.000 0.919 88 L HN 0.330 nan 8.230 nan 0.000 0.443 89 K N 0.092 120.358 120.400 -0.222 0.000 3.069 89 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 89 K C 0.029 176.563 176.600 -0.111 0.000 1.082 89 K CA 0.689 56.893 56.287 -0.139 0.000 0.782 89 K CB -2.333 30.103 32.500 -0.107 0.000 1.230 89 K HN 0.336 nan 8.250 nan 0.000 0.488 90 I N 1.081 121.579 120.570 -0.120 0.000 2.752 90 I HA -0.116 4.054 4.170 -0.000 0.000 0.287 90 I C 1.618 177.706 176.117 -0.049 0.000 1.188 90 I CA 0.772 62.035 61.300 -0.062 0.000 1.427 90 I CB 0.327 38.318 38.000 -0.015 0.000 1.365 90 I HN 0.147 nan 8.210 nan 0.000 0.585 91 E N 3.836 123.999 120.200 -0.061 0.000 2.526 91 E HA 0.153 4.503 4.350 -0.000 0.000 0.208 91 E C -0.613 175.758 176.600 -0.382 0.000 0.997 91 E CA 0.091 56.376 56.400 -0.191 0.000 0.961 91 E CB 0.492 30.057 29.700 -0.224 0.000 1.030 91 E HN 0.487 nan 8.360 nan 0.000 0.483 92 H N 0.254 119.406 119.070 0.136 0.000 2.840 92 H HA 0.383 4.939 4.556 0.000 0.000 0.340 92 H C -0.696 174.785 175.328 0.254 0.000 1.004 92 H CA -0.491 55.722 56.048 0.275 0.000 1.288 92 H CB 1.449 31.421 29.762 0.349 0.000 1.607 92 H HN -0.047 nan 8.280 nan 0.000 0.522 93 I N 4.845 125.612 120.570 0.328 0.000 2.378 93 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 93 I C 0.068 176.255 176.117 0.116 0.000 0.992 93 I CA -0.536 60.880 61.300 0.194 0.000 1.154 93 I CB 1.723 39.779 38.000 0.093 0.000 1.315 93 I HN 0.303 nan 8.210 nan 0.000 0.448 94 I N 6.866 127.380 120.570 -0.092 0.000 2.378 94 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 94 I C -0.293 175.478 176.117 -0.576 0.000 0.992 94 I CA -0.521 60.472 61.300 -0.511 0.000 1.154 94 I CB 1.686 39.146 38.000 -0.900 0.000 1.315 94 I HN 0.388 nan 8.210 nan 0.000 0.448 95 I N 5.564 125.829 120.570 -0.508 0.000 2.336 95 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 95 I C -0.531 175.301 176.117 -0.475 0.000 0.991 95 I CA -0.340 60.711 61.300 -0.415 0.000 1.227 95 I CB 1.656 39.542 38.000 -0.190 0.000 1.366 95 I HN 0.575 nan 8.210 nan 0.000 0.466 96 C N 6.175 125.191 119.300 -0.474 0.000 2.356 96 C HA 0.697 5.157 4.460 -0.000 0.000 0.324 96 C C 0.724 175.720 174.990 0.010 0.000 1.167 96 C CA -0.354 58.504 59.018 -0.267 0.000 1.420 96 C CB -0.280 27.169 27.740 -0.484 0.000 2.036 96 C HN 0.957 nan 8.230 nan 0.000 0.435 97 G N 3.171 112.037 108.800 0.109 0.000 2.563 97 G HA2 0.660 4.620 3.960 -0.000 0.000 0.283 97 G HA3 0.660 4.620 3.960 -0.000 0.000 0.283 97 G C -0.750 174.366 174.900 0.360 0.000 1.309 97 G CA -0.114 45.104 45.100 0.196 0.000 1.022 97 G HN 1.044 nan 8.290 nan 0.000 0.501 98 H N -3.738 115.412 119.070 0.134 0.000 2.981 98 H HA 0.645 5.201 4.556 -0.000 0.000 0.327 98 H C -0.164 175.211 175.328 0.078 0.000 1.342 98 H CA -0.579 55.572 56.048 0.172 0.000 1.123 98 H CB 0.822 30.756 29.762 0.286 0.000 1.851 98 H HN 0.662 nan 8.280 nan 0.000 0.531 99 T N -1.108 113.459 114.554 0.021 0.000 2.849 99 T HA 0.200 4.550 4.350 -0.000 0.000 0.284 99 T C 0.241 174.879 174.700 -0.104 0.000 1.004 99 T CA -0.282 61.767 62.100 -0.086 0.000 1.021 99 T CB 0.130 68.971 68.868 -0.044 0.000 1.013 99 T HN 0.858 nan 8.240 nan 0.000 0.527 100 N N -1.232 117.420 118.700 -0.079 0.000 2.705 100 N HA -0.162 4.578 4.740 -0.000 0.000 0.255 100 N C -0.523 174.949 175.510 -0.064 0.000 1.008 100 N CA 0.498 53.555 53.050 0.013 0.000 0.742 100 N CB -1.587 36.949 38.487 0.082 0.000 0.906 100 N HN 0.854 nan 8.380 nan 0.000 0.541 101 C N -0.175 118.961 119.300 -0.273 0.000 2.349 101 C HA 0.559 5.019 4.460 -0.000 0.000 0.348 101 C C 2.139 177.114 174.990 -0.024 0.000 1.223 101 C CA -0.000 58.819 59.018 -0.332 0.000 1.746 101 C CB -0.561 26.894 27.740 -0.475 0.000 2.360 101 C HN 0.660 nan 8.230 nan 0.000 0.533 102 G N 4.241 113.097 108.800 0.094 0.000 2.448 102 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.219 102 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.219 102 G C 1.536 176.500 174.900 0.106 0.000 1.127 102 G CA 1.008 46.185 45.100 0.128 0.000 0.766 102 G HN 0.964 nan 8.290 nan 0.000 0.552 103 G N 1.204 110.058 108.800 0.090 0.000 2.421 103 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 103 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 103 G C 1.649 176.581 174.900 0.055 0.000 1.171 103 G CA 0.822 45.979 45.100 0.096 0.000 0.775 103 G HN 0.295 nan 8.290 nan 0.000 0.543 104 I N 0.674 121.229 120.570 -0.025 0.000 2.226 104 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 104 I C 2.351 178.386 176.117 -0.137 0.000 1.100 104 I CA 1.354 62.584 61.300 -0.118 0.000 1.374 104 I CB -1.433 36.432 38.000 -0.225 0.000 1.057 104 I HN 0.261 nan 8.210 nan 0.000 0.413 105 H N 0.696 119.717 119.070 -0.081 0.000 2.319 105 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 105 H C 2.327 177.634 175.328 -0.035 0.000 1.092 105 H CA 1.767 57.770 56.048 -0.075 0.000 1.302 105 H CB 0.022 29.751 29.762 -0.055 0.000 1.373 105 H HN 0.356 nan 8.280 nan 0.000 0.497 106 A N 0.968 123.866 122.820 0.130 0.000 1.892 106 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 106 A C 2.525 180.167 177.584 0.096 0.000 1.188 106 A CA 1.794 53.891 52.037 0.101 0.000 0.631 106 A CB -1.205 17.854 19.000 0.098 0.000 0.822 106 A HN 0.518 nan 8.150 nan 0.000 0.447 107 A N -1.110 121.758 122.820 0.080 0.000 2.019 107 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 107 A C 2.148 179.798 177.584 0.111 0.000 1.164 107 A CA 1.748 53.839 52.037 0.091 0.000 0.644 107 A CB -0.471 18.566 19.000 0.060 0.000 0.805 107 A HN 0.563 nan 8.150 nan 0.000 0.449 108 M N -0.767 118.845 119.600 0.020 0.000 2.510 108 M HA 0.189 4.669 4.480 -0.000 0.000 0.256 108 M C 1.108 177.499 176.300 0.151 0.000 1.132 108 M CA 0.217 55.492 55.300 -0.042 0.000 1.105 108 M CB -0.094 32.274 32.600 -0.385 0.000 1.375 108 M HN 0.387 nan 8.290 nan 0.000 0.477 109 A N 0.712 123.611 122.820 0.132 0.000 2.366 109 A HA 0.069 4.389 4.320 -0.000 0.000 0.249 109 A C 0.464 178.146 177.584 0.163 0.000 1.084 109 A CA -0.271 51.848 52.037 0.135 0.000 0.794 109 A CB 0.250 19.306 19.000 0.094 0.000 1.034 109 A HN 0.229 nan 8.150 nan 0.000 0.491 110 D N 0.174 120.658 120.400 0.141 0.000 2.347 110 D HA 0.021 4.661 4.640 -0.000 0.000 0.215 110 D C -0.019 176.338 176.300 0.095 0.000 0.976 110 D CA 0.876 54.951 54.000 0.125 0.000 0.884 110 D CB 0.085 40.948 40.800 0.105 0.000 0.915 110 D HN 0.398 nan 8.370 nan 0.000 0.526 111 K N 1.572 122.022 120.400 0.084 0.000 2.401 111 K HA 0.060 4.380 4.320 -0.000 0.000 0.278 111 K C -0.033 176.607 176.600 0.067 0.000 1.018 111 K CA 0.054 56.380 56.287 0.065 0.000 0.981 111 K CB 0.719 33.252 32.500 0.054 0.000 0.933 111 K HN -0.149 nan 8.250 nan 0.000 0.477 112 D N 3.297 123.731 120.400 0.056 0.000 2.325 112 D HA 0.062 4.702 4.640 -0.000 0.000 0.251 112 D C 0.347 176.677 176.300 0.050 0.000 1.196 112 D CA 0.110 54.143 54.000 0.055 0.000 0.866 112 D CB 0.796 41.623 40.800 0.045 0.000 1.101 112 D HN 0.382 nan 8.370 nan 0.000 0.476 113 L N 1.929 123.186 121.223 0.057 0.000 2.693 113 L HA 0.246 4.586 4.340 -0.000 0.000 0.235 113 L C 1.465 178.363 176.870 0.047 0.000 1.127 113 L CA -0.143 54.727 54.840 0.051 0.000 0.914 113 L CB 0.154 42.248 42.059 0.058 0.000 1.193 113 L HN 0.613 nan 8.230 nan 0.000 0.502 114 G N 0.756 109.586 108.800 0.050 0.000 2.503 114 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.235 114 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.235 114 G C 0.304 175.240 174.900 0.060 0.000 1.179 114 G CA 0.092 45.220 45.100 0.046 0.000 0.944 114 G HN -0.006 nan 8.290 nan 0.000 0.580 115 L N 0.399 121.654 121.223 0.054 0.000 2.042 115 L HA 0.090 4.430 4.340 -0.000 0.000 0.210 115 L C 2.756 179.690 176.870 0.106 0.000 1.076 115 L CA 2.969 57.851 54.840 0.070 0.000 0.749 115 L CB -0.674 41.414 42.059 0.048 0.000 0.893 115 L HN 0.757 nan 8.230 nan 0.000 0.432 116 I N -0.153 120.473 120.570 0.093 0.000 2.423 116 I HA -0.303 3.867 4.170 -0.000 0.000 0.254 116 I C 2.001 178.237 176.117 0.199 0.000 1.151 116 I CA 1.290 62.672 61.300 0.137 0.000 1.421 116 I CB -0.582 37.468 38.000 0.083 0.000 1.079 116 I HN 0.364 nan 8.210 nan 0.000 0.431 117 N N 1.058 119.845 118.700 0.144 0.000 2.149 117 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 117 N C 1.535 177.129 175.510 0.141 0.000 1.019 117 N CA 1.427 54.558 53.050 0.135 0.000 0.857 117 N CB -0.441 38.105 38.487 0.099 0.000 0.997 117 N HN 0.471 nan 8.380 nan 0.000 0.426 118 N N -0.467 118.323 118.700 0.150 0.000 2.244 118 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 118 N C 1.522 177.142 175.510 0.184 0.000 1.016 118 N CA 0.572 53.699 53.050 0.127 0.000 0.866 118 N CB -0.295 38.270 38.487 0.129 0.000 0.980 118 N HN 0.486 nan 8.380 nan 0.000 0.430 119 W N 2.112 123.470 121.300 0.096 0.000 2.381 119 W HA 0.006 4.666 4.660 -0.000 0.000 0.301 119 W C 1.316 177.942 176.519 0.179 0.000 1.205 119 W CA 0.587 58.027 57.345 0.158 0.000 1.285 119 W CB -0.074 29.449 29.460 0.105 0.000 1.133 119 W HN -0.008 nan 8.180 nan 0.000 0.521 120 L N 0.670 122.045 121.223 0.253 0.000 2.552 120 L HA -0.127 4.213 4.340 -0.000 0.000 0.227 120 L C 2.315 179.223 176.870 0.064 0.000 1.146 120 L CA 0.069 54.997 54.840 0.147 0.000 0.858 120 L CB -0.627 41.544 42.059 0.187 0.000 0.969 120 L HN -0.048 nan 8.230 nan 0.000 0.451 121 L N -0.803 120.423 121.223 0.005 0.000 2.191 121 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 121 L C 2.660 179.460 176.870 -0.116 0.000 1.103 121 L CA 0.815 55.622 54.840 -0.055 0.000 0.769 121 L CB -0.591 41.397 42.059 -0.118 0.000 0.908 121 L HN 0.400 nan 8.230 nan 0.000 0.438 122 H N -0.367 118.650 119.070 -0.088 0.000 2.387 122 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 122 H C 2.272 177.559 175.328 -0.068 0.000 1.090 122 H CA 1.315 57.287 56.048 -0.127 0.000 1.332 122 H CB 0.216 29.808 29.762 -0.283 0.000 1.386 122 H HN 0.282 nan 8.280 nan 0.000 0.516 123 I N 0.786 121.390 120.570 0.057 0.000 2.286 123 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 123 I C 2.464 178.632 176.117 0.086 0.000 1.104 123 I CA 0.818 62.150 61.300 0.054 0.000 1.397 123 I CB -0.617 37.405 38.000 0.036 0.000 1.072 123 I HN 0.164 nan 8.210 nan 0.000 0.417 124 R N 0.775 121.330 120.500 0.092 0.000 2.081 124 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 124 R C 1.836 178.162 176.300 0.044 0.000 1.131 124 R CA 1.469 57.617 56.100 0.080 0.000 0.960 124 R CB -0.268 30.108 30.300 0.127 0.000 0.856 124 R HN 0.354 nan 8.270 nan 0.000 0.436 125 D N 0.725 121.192 120.400 0.112 0.000 2.158 125 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 125 D C 1.837 178.225 176.300 0.146 0.000 0.995 125 D CA 1.145 55.232 54.000 0.144 0.000 0.846 125 D CB -0.159 40.697 40.800 0.093 0.000 0.941 125 D HN 0.266 nan 8.370 nan 0.000 0.456 126 I N -0.223 120.435 120.570 0.146 0.000 2.202 126 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 126 I C 2.344 178.627 176.117 0.276 0.000 1.091 126 I CA 0.588 62.016 61.300 0.214 0.000 1.368 126 I CB -0.161 37.949 38.000 0.183 0.000 1.058 126 I HN 0.119 nan 8.210 nan 0.000 0.410 127 W N 2.148 123.394 121.300 -0.090 0.000 2.335 127 W HA -0.250 4.410 4.660 0.000 0.000 0.311 127 W C 1.985 178.401 176.519 -0.170 0.000 1.213 127 W CA 1.442 58.658 57.345 -0.216 0.000 1.274 127 W CB -0.875 28.288 29.460 -0.495 0.000 1.148 127 W HN 0.086 nan 8.180 nan 0.000 0.498 128 F N 0.832 120.839 119.950 0.096 0.000 2.661 128 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 128 F C 2.331 178.126 175.800 -0.009 0.000 1.137 128 F CA 1.360 59.317 58.000 -0.071 0.000 1.454 128 F CB -1.100 37.800 39.000 -0.167 0.000 1.103 128 F HN -0.093 nan 8.300 nan 0.000 0.577 129 K N -0.344 120.136 120.400 0.133 0.000 2.155 129 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 129 K C 0.704 177.162 176.600 -0.238 0.000 1.052 129 K CA 1.174 57.421 56.287 -0.066 0.000 0.948 129 K CB -0.035 32.385 32.500 -0.133 0.000 0.728 129 K HN 0.279 nan 8.250 nan 0.000 0.448 130 H N -1.260 117.909 119.070 0.166 0.000 2.467 130 H HA 0.153 4.709 4.556 0.000 0.000 0.275 130 H C 1.059 176.504 175.328 0.195 0.000 1.131 130 H CA 0.157 56.294 56.048 0.149 0.000 0.989 130 H CB 1.074 30.901 29.762 0.108 0.000 1.696 130 H HN 0.337 nan 8.280 nan 0.000 0.574 131 G N 0.093 109.060 108.800 0.278 0.000 2.421 131 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 131 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 131 G C 1.500 176.573 174.900 0.288 0.000 1.143 131 G CA 0.427 45.706 45.100 0.297 0.000 0.784 131 G HN 0.378 nan 8.290 nan 0.000 0.541 132 H N 0.491 119.639 119.070 0.130 0.000 2.321 132 H HA 0.071 4.627 4.556 0.000 0.000 0.300 132 H C 2.351 177.741 175.328 0.103 0.000 1.087 132 H CA 1.393 57.499 56.048 0.096 0.000 1.319 132 H CB -0.467 29.335 29.762 0.066 0.000 1.379 132 H HN 0.244 nan 8.280 nan 0.000 0.501 133 L N -0.367 120.900 121.223 0.074 0.000 2.012 133 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 133 L C 2.219 179.109 176.870 0.033 0.000 1.073 133 L CA 1.497 56.331 54.840 -0.010 0.000 0.748 133 L CB -0.303 41.789 42.059 0.056 0.000 0.891 133 L HN 0.300 nan 8.230 nan 0.000 0.431 134 L N -0.519 120.779 121.223 0.126 0.000 2.201 134 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 134 L C 2.477 179.435 176.870 0.146 0.000 1.105 134 L CA 0.938 55.855 54.840 0.129 0.000 0.775 134 L CB -0.818 41.367 42.059 0.210 0.000 0.913 134 L HN 0.387 nan 8.230 nan 0.000 0.440 135 G N 0.490 109.395 108.800 0.174 0.000 2.534 135 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.217 135 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.217 135 G C 1.288 176.249 174.900 0.102 0.000 1.128 135 G CA 0.282 45.482 45.100 0.167 0.000 0.784 135 G HN 0.504 nan 8.290 nan 0.000 0.542 136 K N -0.588 119.837 120.400 0.041 0.000 2.493 136 K HA 0.459 4.779 4.320 -0.000 0.000 0.207 136 K C -0.190 176.412 176.600 0.003 0.000 1.033 136 K CA -0.602 55.691 56.287 0.009 0.000 1.161 136 K CB 0.393 32.866 32.500 -0.044 0.000 0.873 136 K HN 0.151 nan 8.250 nan 0.000 0.491 137 L N 0.918 122.152 121.223 0.018 0.000 2.334 137 L HA 0.325 4.665 4.340 -0.000 0.000 0.270 137 L C -0.287 176.592 176.870 0.015 0.000 1.018 137 L CA -0.473 54.371 54.840 0.006 0.000 0.811 137 L CB 2.008 44.065 42.059 -0.004 0.000 1.271 137 L HN 0.107 nan 8.230 nan 0.000 0.443 138 S N 2.756 118.458 115.700 0.004 0.000 2.549 138 S HA 0.245 4.715 4.470 -0.000 0.000 0.279 138 S C -1.699 172.904 174.600 0.006 0.000 1.321 138 S CA -0.974 57.230 58.200 0.008 0.000 1.054 138 S CB 0.791 63.992 63.200 0.001 0.000 0.899 138 S HN 0.526 nan 8.310 nan 0.000 0.497 139 P HA -0.207 nan 4.420 nan 0.000 0.216 139 P C 1.472 178.772 177.300 0.001 0.000 1.157 139 P CA 1.315 64.426 63.100 0.019 0.000 0.880 139 P CB -0.009 31.710 31.700 0.032 0.000 0.791 140 E N 0.639 120.842 120.200 0.004 0.000 2.204 140 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 140 E C 1.142 177.735 176.600 -0.012 0.000 0.989 140 E CA 1.273 57.676 56.400 0.005 0.000 0.824 140 E CB -0.736 28.968 29.700 0.007 0.000 0.756 140 E HN 0.327 nan 8.360 nan 0.000 0.477 141 K N 0.438 120.822 120.400 -0.026 0.000 2.404 141 K HA 0.188 4.508 4.320 -0.000 0.000 0.194 141 K C 2.004 178.557 176.600 -0.079 0.000 1.023 141 K CA -0.247 56.013 56.287 -0.045 0.000 1.094 141 K CB 0.365 32.844 32.500 -0.035 0.000 0.841 141 K HN 0.042 nan 8.250 nan 0.000 0.523 142 R N 0.739 121.181 120.500 -0.096 0.000 2.090 142 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 142 R C 2.276 178.430 176.300 -0.243 0.000 1.110 142 R CA 1.113 57.120 56.100 -0.156 0.000 0.973 142 R CB -0.339 29.856 30.300 -0.174 0.000 0.869 142 R HN 0.135 nan 8.270 nan 0.000 0.440 143 A N 1.860 124.524 122.820 -0.260 0.000 1.908 143 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 143 A C 1.610 179.010 177.584 -0.307 0.000 1.181 143 A CA 1.857 53.664 52.037 -0.384 0.000 0.627 143 A CB -0.403 18.255 19.000 -0.571 0.000 0.818 143 A HN 0.136 nan 8.150 nan 0.000 0.445 144 D N -1.212 119.061 120.400 -0.212 0.000 2.144 144 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 144 D C 1.824 178.043 176.300 -0.136 0.000 0.984 144 D CA 1.567 55.473 54.000 -0.155 0.000 0.834 144 D CB -0.302 40.436 40.800 -0.104 0.000 0.955 144 D HN 0.379 nan 8.370 nan 0.000 0.465 145 M N 0.189 119.707 119.600 -0.137 0.000 2.067 145 M HA -0.071 4.409 4.480 -0.000 0.000 0.260 145 M C 1.810 178.021 176.300 -0.147 0.000 1.069 145 M CA 1.060 56.285 55.300 -0.123 0.000 1.117 145 M CB -0.583 31.953 32.600 -0.108 0.000 1.334 145 M HN 0.054 nan 8.290 nan 0.000 0.407 146 L N -0.316 120.790 121.223 -0.196 0.000 2.079 146 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 146 L C 2.030 178.802 176.870 -0.163 0.000 1.081 146 L CA 2.137 56.854 54.840 -0.206 0.000 0.752 146 L CB -1.232 40.631 42.059 -0.327 0.000 0.896 146 L HN 0.403 nan 8.230 nan 0.000 0.433 147 T N -0.675 113.777 114.554 -0.171 0.000 2.788 147 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 147 T C 1.888 176.544 174.700 -0.072 0.000 1.044 147 T CA 1.706 63.728 62.100 -0.129 0.000 1.139 147 T CB -0.080 68.696 68.868 -0.152 0.000 0.867 147 T HN 0.370 nan 8.240 nan 0.000 0.454 148 K N 0.481 120.837 120.400 -0.074 0.000 2.031 148 K HA 0.140 4.460 4.320 -0.000 0.000 0.205 148 K C 2.250 178.816 176.600 -0.057 0.000 1.049 148 K CA 0.891 57.151 56.287 -0.045 0.000 0.939 148 K CB -0.228 32.241 32.500 -0.052 0.000 0.717 148 K HN 0.266 nan 8.250 nan 0.000 0.438 149 I N 1.820 122.325 120.570 -0.108 0.000 2.163 149 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 149 I C 2.318 178.395 176.117 -0.066 0.000 1.085 149 I CA 1.180 62.382 61.300 -0.163 0.000 1.347 149 I CB -0.418 37.426 38.000 -0.260 0.000 1.044 149 I HN 0.250 nan 8.210 nan 0.000 0.408 150 N N 0.963 119.637 118.700 -0.042 0.000 2.061 150 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 150 N C 1.727 177.250 175.510 0.022 0.000 1.030 150 N CA 1.700 54.749 53.050 -0.001 0.000 0.856 150 N CB -0.364 38.111 38.487 -0.020 0.000 1.023 150 N HN 0.118 nan 8.380 nan 0.000 0.424 151 V N 0.718 120.642 119.914 0.017 0.000 2.255 151 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 151 V C 2.413 178.544 176.094 0.062 0.000 1.051 151 V CA 1.996 64.315 62.300 0.033 0.000 1.018 151 V CB -1.243 30.606 31.823 0.044 0.000 0.641 151 V HN 0.508 nan 8.190 nan 0.000 0.445 152 A N -0.826 122.040 122.820 0.077 0.000 1.978 152 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 152 A C 2.180 179.909 177.584 0.242 0.000 1.170 152 A CA 1.647 53.771 52.037 0.145 0.000 0.636 152 A CB -0.362 18.696 19.000 0.097 0.000 0.810 152 A HN 0.561 nan 8.150 nan 0.000 0.448 153 E N -0.395 119.925 120.200 0.200 0.000 2.158 153 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 153 E C 2.077 178.763 176.600 0.143 0.000 0.982 153 E CA 0.794 57.330 56.400 0.226 0.000 0.823 153 E CB -0.186 29.639 29.700 0.207 0.000 0.766 153 E HN 0.621 nan 8.360 nan 0.000 0.468 154 Q N 0.287 120.134 119.800 0.079 0.000 2.137 154 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 154 Q C 2.475 178.496 176.000 0.034 0.000 0.960 154 Q CA 0.524 56.340 55.803 0.022 0.000 0.847 154 Q CB -0.488 28.247 28.738 -0.006 0.000 0.915 154 Q HN 0.146 nan 8.270 nan 0.000 0.448 155 V N 0.712 120.668 119.914 0.069 0.000 2.287 155 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 155 V C 2.130 178.304 176.094 0.132 0.000 1.053 155 V CA 1.879 64.229 62.300 0.083 0.000 1.027 155 V CB -0.815 31.072 31.823 0.106 0.000 0.646 155 V HN 0.239 nan 8.190 nan 0.000 0.447 156 Y N 1.843 122.142 120.300 -0.001 0.000 2.165 156 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 156 Y C 2.492 178.352 175.900 -0.066 0.000 1.155 156 Y CA 1.768 59.811 58.100 -0.095 0.000 1.164 156 Y CB -0.505 37.724 38.460 -0.385 0.000 0.978 156 Y HN 0.301 nan 8.280 nan 0.000 0.513 157 N N 0.018 118.704 118.700 -0.024 0.000 2.166 157 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 157 N C 1.859 177.324 175.510 -0.074 0.000 1.019 157 N CA 1.236 54.253 53.050 -0.056 0.000 0.856 157 N CB -0.645 37.818 38.487 -0.041 0.000 0.993 157 N HN 0.378 nan 8.380 nan 0.000 0.426 158 L N 0.829 122.016 121.223 -0.060 0.000 2.027 158 L HA 0.068 4.408 4.340 -0.000 0.000 0.206 158 L C 2.017 178.805 176.870 -0.136 0.000 1.074 158 L CA 1.649 56.438 54.840 -0.084 0.000 0.745 158 L CB -1.193 40.834 42.059 -0.053 0.000 0.898 158 L HN 0.142 nan 8.230 nan 0.000 0.433 159 G N -1.057 107.697 108.800 -0.077 0.000 2.509 159 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 159 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 159 G C 1.579 176.404 174.900 -0.125 0.000 1.124 159 G CA 0.494 45.567 45.100 -0.045 0.000 0.776 159 G HN 0.421 nan 8.290 nan 0.000 0.547 160 R N 0.424 120.803 120.500 -0.202 0.000 2.334 160 R HA 0.140 4.480 4.340 -0.000 0.000 0.216 160 R C 0.834 177.012 176.300 -0.203 0.000 0.905 160 R CA 0.327 56.288 56.100 -0.232 0.000 1.064 160 R CB 0.176 30.259 30.300 -0.362 0.000 1.046 160 R HN 0.336 nan 8.270 nan 0.000 0.508 161 T N -1.433 113.005 114.554 -0.193 0.000 2.918 161 T HA 0.007 4.357 4.350 -0.000 0.000 0.302 161 T C 1.580 176.165 174.700 -0.191 0.000 1.045 161 T CA -0.132 61.861 62.100 -0.178 0.000 1.114 161 T CB 1.697 70.463 68.868 -0.169 0.000 0.965 161 T HN 0.155 nan 8.240 nan 0.000 0.540 162 S N 2.863 118.468 115.700 -0.160 0.000 2.383 162 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 162 S C 1.885 176.389 174.600 -0.161 0.000 1.030 162 S CA 1.124 59.240 58.200 -0.141 0.000 1.002 162 S CB -0.984 62.147 63.200 -0.115 0.000 0.829 162 S HN 0.726 nan 8.310 nan 0.000 0.467 163 I N 1.441 121.906 120.570 -0.175 0.000 2.091 163 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 163 I C 2.535 178.492 176.117 -0.267 0.000 1.061 163 I CA 1.528 62.716 61.300 -0.187 0.000 1.317 163 I CB -0.563 37.334 38.000 -0.171 0.000 1.031 163 I HN 0.211 nan 8.210 nan 0.000 0.401 164 V N 0.465 120.158 119.914 -0.368 0.000 2.515 164 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 164 V C 2.367 177.979 176.094 -0.804 0.000 1.058 164 V CA 1.616 63.523 62.300 -0.655 0.000 1.064 164 V CB -0.739 30.614 31.823 -0.783 0.000 0.675 164 V HN 0.364 nan 8.190 nan 0.000 0.461 165 K N 0.089 120.210 120.400 -0.465 0.000 2.097 165 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 165 K C 2.452 178.996 176.600 -0.092 0.000 1.050 165 K CA 1.579 57.745 56.287 -0.201 0.000 0.938 165 K CB -0.237 32.209 32.500 -0.091 0.000 0.718 165 K HN 0.401 nan 8.250 nan 0.000 0.442 166 S N 1.041 116.665 115.700 -0.127 0.000 2.368 166 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 166 S C 2.129 176.690 174.600 -0.066 0.000 1.029 166 S CA 1.129 59.285 58.200 -0.073 0.000 0.988 166 S CB -0.192 62.960 63.200 -0.080 0.000 0.838 166 S HN 0.413 nan 8.310 nan 0.000 0.462 167 A N 1.884 124.617 122.820 -0.145 0.000 1.859 167 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 167 A C 1.919 179.508 177.584 0.008 0.000 1.198 167 A CA 1.634 53.598 52.037 -0.123 0.000 0.629 167 A CB -1.095 17.764 19.000 -0.237 0.000 0.830 167 A HN 0.613 nan 8.150 nan 0.000 0.446 168 W N -0.227 121.052 121.300 -0.035 0.000 2.332 168 W HA -0.138 4.522 4.660 -0.000 0.000 0.321 168 W C 2.324 178.828 176.519 -0.026 0.000 1.219 168 W CA 1.027 58.353 57.345 -0.031 0.000 1.277 168 W CB -1.501 27.941 29.460 -0.029 0.000 1.161 168 W HN 0.548 nan 8.180 nan 0.000 0.476 169 E N -0.125 120.213 120.200 0.230 0.000 2.113 169 E HA -0.291 4.059 4.350 -0.000 0.000 0.210 169 E C 1.964 178.609 176.600 0.076 0.000 1.040 169 E CA 2.581 59.051 56.400 0.117 0.000 0.847 169 E CB -0.450 29.291 29.700 0.068 0.000 0.755 169 E HN 0.338 nan 8.360 nan 0.000 0.459 170 R N -0.450 120.085 120.500 0.057 0.000 2.313 170 R HA 0.088 4.428 4.340 -0.000 0.000 0.199 170 R C 1.109 177.432 176.300 0.039 0.000 0.958 170 R CA 0.810 56.930 56.100 0.033 0.000 1.047 170 R CB 0.219 30.525 30.300 0.010 0.000 0.955 170 R HN 0.208 nan 8.270 nan 0.000 0.481 171 G N 0.378 109.218 108.800 0.066 0.000 2.159 171 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.227 171 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.227 171 G C -0.235 174.704 174.900 0.065 0.000 0.986 171 G CA 0.137 45.272 45.100 0.059 0.000 0.651 171 G HN 0.514 nan 8.290 nan 0.000 0.523 172 Q N 0.485 120.332 119.800 0.079 0.000 2.314 172 Q HA 0.406 4.746 4.340 -0.000 0.000 0.258 172 Q C 0.453 176.517 176.000 0.106 0.000 0.954 172 Q CA -0.351 55.488 55.803 0.060 0.000 0.890 172 Q CB 0.416 29.165 28.738 0.017 0.000 1.210 172 Q HN 0.292 nan 8.270 nan 0.000 0.410 173 K N 4.328 124.762 120.400 0.057 0.000 2.315 173 K HA 0.189 4.509 4.320 -0.000 0.000 0.291 173 K C -1.472 175.151 176.600 0.038 0.000 1.074 173 K CA -0.215 56.102 56.287 0.051 0.000 0.936 173 K CB 0.129 32.635 32.500 0.010 0.000 1.049 173 K HN 0.385 nan 8.250 nan 0.000 0.471 174 L N 3.423 124.728 121.223 0.136 0.000 2.505 174 L HA 0.359 4.699 4.340 -0.000 0.000 0.266 174 L C -1.400 175.618 176.870 0.247 0.000 0.954 174 L CA -0.099 54.824 54.840 0.137 0.000 0.852 174 L CB 2.037 44.166 42.059 0.117 0.000 1.282 174 L HN 0.566 nan 8.230 nan 0.000 0.403 175 S N 5.001 120.754 115.700 0.088 0.000 2.532 175 S HA 0.838 5.308 4.470 -0.000 0.000 0.299 175 S C -1.211 173.426 174.600 0.062 0.000 1.105 175 S CA -0.736 57.518 58.200 0.090 0.000 1.018 175 S CB 1.575 64.825 63.200 0.083 0.000 1.021 175 S HN 0.461 nan 8.310 nan 0.000 0.483 176 L N 4.369 125.575 121.223 -0.027 0.000 2.322 176 L HA 0.599 4.939 4.340 -0.000 0.000 0.279 176 L C 0.160 176.853 176.870 -0.295 0.000 1.036 176 L CA 0.004 54.828 54.840 -0.026 0.000 0.807 176 L CB 0.922 43.047 42.059 0.109 0.000 1.226 176 L HN 0.807 nan 8.230 nan 0.000 0.433 177 H N 1.248 120.285 119.070 -0.055 0.000 2.851 177 H HA 0.684 5.240 4.556 0.000 0.000 0.372 177 H C -0.437 174.689 175.328 -0.337 0.000 1.158 177 H CA -0.927 55.012 56.048 -0.182 0.000 1.159 177 H CB 2.413 31.914 29.762 -0.436 0.000 1.757 177 H HN 0.653 nan 8.280 nan 0.000 0.546 178 G N 2.100 110.852 108.800 -0.080 0.000 2.883 178 G HA2 0.366 4.326 3.960 -0.000 0.000 0.285 178 G HA3 0.366 4.326 3.960 -0.000 0.000 0.285 178 G C -1.545 173.486 174.900 0.217 0.000 1.526 178 G CA -0.428 44.654 45.100 -0.031 0.000 1.062 178 G HN 0.292 nan 8.290 nan 0.000 0.550 179 W N 1.608 122.916 121.300 0.013 0.000 2.781 179 W HA 0.707 5.367 4.660 0.000 0.000 0.345 179 W C -0.643 175.906 176.519 0.049 0.000 1.085 179 W CA -1.412 55.955 57.345 0.037 0.000 1.198 179 W CB 1.949 31.433 29.460 0.040 0.000 1.423 179 W HN 0.246 nan 8.180 nan 0.000 0.532 180 V N 2.551 122.663 119.914 0.331 0.000 2.628 180 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 180 V C -1.086 175.202 176.094 0.323 0.000 1.045 180 V CA -1.027 61.432 62.300 0.265 0.000 0.905 180 V CB 2.035 33.947 31.823 0.149 0.000 0.997 180 V HN 0.331 nan 8.190 nan 0.000 0.436 181 F N 3.882 123.962 119.950 0.216 0.000 2.388 181 F HA 0.521 5.048 4.527 -0.000 0.000 0.358 181 F C -0.076 175.824 175.800 0.166 0.000 1.122 181 F CA -0.447 57.673 58.000 0.200 0.000 1.056 181 F CB 1.073 40.213 39.000 0.232 0.000 1.155 181 F HN 0.500 nan 8.300 nan 0.000 0.461 182 D N 6.087 126.212 120.400 -0.458 0.000 2.380 182 D HA 0.138 4.778 4.640 -0.000 0.000 0.230 182 D C 1.372 177.236 176.300 -0.727 0.000 1.154 182 D CA -0.199 53.565 54.000 -0.394 0.000 0.859 182 D CB 1.411 42.108 40.800 -0.172 0.000 1.045 182 D HN 0.454 nan 8.370 nan 0.000 0.495 183 V N 3.705 123.305 119.914 -0.523 0.000 2.252 183 V HA -0.406 3.714 4.120 -0.000 0.000 0.255 183 V C 1.859 177.808 176.094 -0.242 0.000 1.071 183 V CA 2.193 64.308 62.300 -0.310 0.000 1.050 183 V CB -1.256 30.557 31.823 -0.016 0.000 0.654 183 V HN 0.501 nan 8.190 nan 0.000 0.448 184 N N 1.654 120.257 118.700 -0.163 0.000 2.133 184 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 184 N C 1.136 176.579 175.510 -0.111 0.000 1.012 184 N CA 1.840 54.831 53.050 -0.097 0.000 0.871 184 N CB -0.292 38.160 38.487 -0.058 0.000 1.011 184 N HN 0.954 nan 8.380 nan 0.000 0.435 185 D N -3.719 116.577 120.400 -0.172 0.000 2.516 185 D HA 0.207 4.847 4.640 -0.000 0.000 0.241 185 D C 0.990 176.971 176.300 -0.532 0.000 1.246 185 D CA 0.269 54.144 54.000 -0.208 0.000 0.808 185 D CB -0.180 40.651 40.800 0.052 0.000 1.147 185 D HN 0.112 nan 8.370 nan 0.000 0.527 186 G N -0.061 108.442 108.800 -0.496 0.000 2.184 186 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 186 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 186 G C -0.118 174.596 174.900 -0.309 0.000 0.975 186 G CA 0.202 45.058 45.100 -0.407 0.000 0.642 186 G HN 0.366 nan 8.290 nan 0.000 0.536 187 F N 0.641 120.533 119.950 -0.096 0.000 2.411 187 F HA 0.608 5.135 4.527 -0.000 0.000 0.350 187 F C 1.155 176.961 175.800 0.010 0.000 1.114 187 F CA -1.104 56.884 58.000 -0.020 0.000 1.135 187 F CB 1.015 39.983 39.000 -0.054 0.000 1.120 187 F HN -0.088 nan 8.300 nan 0.000 0.495 188 L N 4.002 125.389 121.223 0.273 0.000 2.426 188 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 188 L C -0.444 176.446 176.870 0.032 0.000 1.169 188 L CA -0.459 54.489 54.840 0.179 0.000 0.836 188 L CB 0.699 42.784 42.059 0.044 0.000 1.112 188 L HN 0.326 nan 8.230 nan 0.000 0.465 189 V N 1.863 121.800 119.914 0.039 0.000 2.443 189 V HA 0.160 4.280 4.120 -0.000 0.000 0.293 189 V C -0.304 175.799 176.094 0.014 0.000 1.021 189 V CA -0.809 61.483 62.300 -0.013 0.000 0.848 189 V CB 1.744 33.577 31.823 0.016 0.000 0.998 189 V HN 0.649 nan 8.190 nan 0.000 0.424 190 D N 3.701 124.065 120.400 -0.060 0.000 2.458 190 D HA 0.064 4.704 4.640 -0.000 0.000 0.243 190 D C 0.889 177.280 176.300 0.150 0.000 1.146 190 D CA 0.246 54.313 54.000 0.112 0.000 0.877 190 D CB 1.331 42.179 40.800 0.079 0.000 1.176 190 D HN 0.422 nan 8.370 nan 0.000 0.461 191 Q N 2.524 122.457 119.800 0.221 0.000 2.403 191 Q HA 0.173 4.513 4.340 -0.000 0.000 0.203 191 Q C 1.436 177.495 176.000 0.098 0.000 0.932 191 Q CA 0.733 56.611 55.803 0.126 0.000 0.945 191 Q CB 0.555 29.362 28.738 0.115 0.000 1.045 191 Q HN 0.834 nan 8.270 nan 0.000 0.511 192 G N -0.005 108.876 108.800 0.135 0.000 2.175 192 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 192 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 192 G C 0.140 175.093 174.900 0.088 0.000 0.982 192 G CA 0.246 45.404 45.100 0.095 0.000 0.641 192 G HN 0.218 nan 8.290 nan 0.000 0.527 193 V N 2.293 122.272 119.914 0.108 0.000 2.353 193 V HA 0.715 4.835 4.120 -0.000 0.000 0.264 193 V C 0.434 176.595 176.094 0.111 0.000 1.049 193 V CA 0.060 62.429 62.300 0.117 0.000 0.896 193 V CB 1.434 33.355 31.823 0.162 0.000 1.025 193 V HN 0.403 nan 8.190 nan 0.000 0.475 194 M N 4.929 124.577 119.600 0.080 0.000 2.165 194 M HA 0.693 5.173 4.480 -0.000 0.000 0.283 194 M C -0.893 175.407 176.300 0.000 0.000 0.978 194 M CA -0.338 54.975 55.300 0.022 0.000 0.948 194 M CB 1.897 34.524 32.600 0.046 0.000 1.599 194 M HN 0.670 nan 8.290 nan 0.000 0.450 195 A N 2.839 125.658 122.820 -0.001 0.000 2.342 195 A HA 0.720 5.040 4.320 -0.000 0.000 0.323 195 A C 0.473 178.018 177.584 -0.066 0.000 1.125 195 A CA -0.274 51.748 52.037 -0.026 0.000 0.785 195 A CB 0.798 19.869 19.000 0.119 0.000 1.221 195 A HN 0.866 nan 8.150 nan 0.000 0.463 196 T N -1.764 112.621 114.554 -0.283 0.000 3.040 196 T HA 0.464 4.814 4.350 -0.000 0.000 0.266 196 T C 0.407 174.472 174.700 -1.059 0.000 1.005 196 T CA 0.712 62.601 62.100 -0.351 0.000 0.906 196 T CB -0.673 68.085 68.868 -0.183 0.000 1.082 196 T HN 1.678 nan 8.240 nan 0.000 0.531 197 S N -0.417 114.356 115.700 -1.545 0.000 2.661 197 S HA 0.586 5.056 4.470 -0.000 0.000 0.268 197 S C 0.279 173.990 174.600 -1.482 0.000 1.162 197 S CA -0.914 56.188 58.200 -1.829 0.000 0.817 197 S CB 1.864 64.619 63.200 -0.742 0.000 1.141 197 S HN 0.057 nan 8.310 nan 0.000 0.477 198 R N 0.744 120.883 120.500 -0.602 0.000 2.090 198 R HA 0.194 4.534 4.340 -0.000 0.000 0.228 198 R C 1.975 178.234 176.300 -0.068 0.000 1.110 198 R CA 2.041 58.103 56.100 -0.062 0.000 0.973 198 R CB -0.616 29.779 30.300 0.157 0.000 0.869 198 R HN 0.827 nan 8.270 nan 0.000 0.440 199 E N -0.902 119.226 120.200 -0.119 0.000 2.072 199 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 199 E C 1.363 177.925 176.600 -0.064 0.000 0.982 199 E CA 1.648 58.012 56.400 -0.059 0.000 0.803 199 E CB 0.058 29.722 29.700 -0.059 0.000 0.755 199 E HN 0.560 nan 8.360 nan 0.000 0.453 200 T N 0.019 114.487 114.554 -0.143 0.000 2.833 200 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 200 T C 1.911 176.585 174.700 -0.042 0.000 1.054 200 T CA 0.969 63.003 62.100 -0.111 0.000 1.135 200 T CB -0.337 68.426 68.868 -0.175 0.000 0.869 200 T HN 0.092 nan 8.240 nan 0.000 0.466 201 L N 1.206 122.405 121.223 -0.040 0.000 2.012 201 L HA -0.056 4.283 4.340 -0.000 0.000 0.210 201 L C 2.689 179.695 176.870 0.226 0.000 1.073 201 L CA 1.861 56.781 54.840 0.132 0.000 0.748 201 L CB -0.690 41.503 42.059 0.222 0.000 0.891 201 L HN 0.088 nan 8.230 nan 0.000 0.431 202 E N 0.004 120.324 120.200 0.200 0.000 2.033 202 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 202 E C 2.300 178.993 176.600 0.155 0.000 1.011 202 E CA 2.151 58.685 56.400 0.224 0.000 0.815 202 E CB -0.485 29.310 29.700 0.158 0.000 0.755 202 E HN 0.591 nan 8.360 nan 0.000 0.451 203 I N 1.271 121.891 120.570 0.084 0.000 2.163 203 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 203 I C 2.562 178.701 176.117 0.036 0.000 1.085 203 I CA 1.721 63.047 61.300 0.043 0.000 1.347 203 I CB -0.401 37.608 38.000 0.016 0.000 1.044 203 I HN 0.086 nan 8.210 nan 0.000 0.408 204 S N -0.098 115.635 115.700 0.055 0.000 2.395 204 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 204 S C 2.050 176.680 174.600 0.050 0.000 1.027 204 S CA 0.634 58.862 58.200 0.046 0.000 0.965 204 S CB -0.926 62.308 63.200 0.055 0.000 0.812 204 S HN 0.520 nan 8.310 nan 0.000 0.482 205 Y N 2.867 123.153 120.300 -0.023 0.000 2.097 205 Y HA -0.099 4.451 4.550 0.000 0.000 0.282 205 Y C 2.556 178.383 175.900 -0.121 0.000 1.152 205 Y CA 1.772 59.809 58.100 -0.105 0.000 1.136 205 Y CB -0.502 37.791 38.460 -0.279 0.000 0.975 205 Y HN 0.088 nan 8.280 nan 0.000 0.498 206 R N 0.032 120.366 120.500 -0.277 0.000 2.073 206 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 206 R C 1.986 178.147 176.300 -0.231 0.000 1.134 206 R CA 1.530 57.441 56.100 -0.314 0.000 0.952 206 R CB -0.425 29.821 30.300 -0.090 0.000 0.850 206 R HN 0.394 nan 8.270 nan 0.000 0.433 207 N N 0.582 119.204 118.700 -0.129 0.000 2.094 207 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 207 N C 1.556 176.997 175.510 -0.115 0.000 1.023 207 N CA 1.688 54.684 53.050 -0.091 0.000 0.857 207 N CB -0.374 38.086 38.487 -0.045 0.000 1.013 207 N HN 0.255 nan 8.380 nan 0.000 0.426 208 A N 0.938 123.669 122.820 -0.148 0.000 1.873 208 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 208 A C 2.064 179.538 177.584 -0.183 0.000 1.186 208 A CA 0.876 52.834 52.037 -0.132 0.000 0.616 208 A CB -0.408 18.532 19.000 -0.101 0.000 0.823 208 A HN 0.117 nan 8.150 nan 0.000 0.442 209 I N 0.199 120.585 120.570 -0.306 0.000 2.226 209 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 209 I C 2.904 178.929 176.117 -0.153 0.000 1.100 209 I CA 1.437 62.574 61.300 -0.270 0.000 1.374 209 I CB -1.661 36.125 38.000 -0.358 0.000 1.057 209 I HN 0.361 nan 8.210 nan 0.000 0.413 210 A N 0.698 123.434 122.820 -0.140 0.000 1.902 210 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 210 A C 2.508 180.050 177.584 -0.070 0.000 1.181 210 A CA 1.366 53.352 52.037 -0.085 0.000 0.623 210 A CB -0.546 18.409 19.000 -0.075 0.000 0.818 210 A HN 0.297 nan 8.150 nan 0.000 0.443 211 R N -0.594 119.860 120.500 -0.075 0.000 2.073 211 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 211 R C 2.010 178.273 176.300 -0.061 0.000 1.134 211 R CA 1.508 57.573 56.100 -0.059 0.000 0.952 211 R CB -0.465 29.804 30.300 -0.052 0.000 0.850 211 R HN 0.510 nan 8.270 nan 0.000 0.433 212 L N 0.141 121.317 121.223 -0.078 0.000 2.191 212 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 212 L C 2.049 178.877 176.870 -0.069 0.000 1.103 212 L CA 0.967 55.759 54.840 -0.080 0.000 0.769 212 L CB -0.199 41.793 42.059 -0.112 0.000 0.908 212 L HN 0.184 nan 8.230 nan 0.000 0.438 213 S N -0.549 115.113 115.700 -0.063 0.000 2.436 213 S HA 0.089 4.559 4.470 -0.000 0.000 0.228 213 S C 1.005 175.575 174.600 -0.049 0.000 1.014 213 S CA 0.230 58.400 58.200 -0.050 0.000 0.950 213 S CB 0.062 63.240 63.200 -0.036 0.000 0.784 213 S HN 0.108 nan 8.310 nan 0.000 0.504 214 I N 3.235 123.778 120.570 -0.045 0.000 2.505 214 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 214 I C -0.217 175.876 176.117 -0.039 0.000 1.104 214 I CA 0.348 61.625 61.300 -0.039 0.000 1.387 214 I CB -0.300 37.680 38.000 -0.034 0.000 1.404 214 I HN 0.151 nan 8.210 nan 0.000 0.528 215 L N 6.383 127.584 121.223 -0.038 0.000 2.317 215 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 215 L C -0.114 176.738 176.870 -0.030 0.000 1.024 215 L CA -0.822 53.996 54.840 -0.037 0.000 0.810 215 L CB 1.764 43.799 42.059 -0.040 0.000 1.240 215 L HN 0.462 nan 8.230 nan 0.000 0.427 216 D N 0.849 121.232 120.400 -0.028 0.000 2.313 216 D HA 0.027 4.667 4.640 -0.000 0.000 0.247 216 D C 0.889 177.177 176.300 -0.020 0.000 1.094 216 D CA -0.270 53.716 54.000 -0.024 0.000 0.925 216 D CB 1.286 42.072 40.800 -0.024 0.000 1.188 216 D HN 0.497 nan 8.370 nan 0.000 0.430 217 E N 0.746 120.936 120.200 -0.017 0.000 2.130 217 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 217 E C 0.585 177.178 176.600 -0.012 0.000 0.998 217 E CA 1.134 57.526 56.400 -0.013 0.000 0.806 217 E CB 0.234 29.928 29.700 -0.011 0.000 0.738 217 E HN 0.488 nan 8.360 nan 0.000 0.459 218 E N -0.599 119.593 120.200 -0.014 0.000 2.403 218 E HA 0.042 4.392 4.350 -0.000 0.000 0.188 218 E C 0.369 176.961 176.600 -0.014 0.000 1.056 218 E CA 0.185 56.578 56.400 -0.012 0.000 0.892 218 E CB 0.079 29.772 29.700 -0.012 0.000 1.049 218 E HN 0.236 nan 8.360 nan 0.000 0.465 219 N N 0.219 118.909 118.700 -0.017 0.000 2.407 219 N HA 0.155 4.895 4.740 -0.000 0.000 0.182 219 N C 0.161 175.661 175.510 -0.016 0.000 1.079 219 N CA -0.316 52.722 53.050 -0.020 0.000 0.882 219 N CB 0.550 39.021 38.487 -0.027 0.000 1.106 219 N HN 0.179 nan 8.380 nan 0.000 0.461 220 I N 2.339 122.900 120.570 -0.014 0.000 2.815 220 I HA -0.064 4.106 4.170 -0.000 0.000 0.291 220 I C 0.461 176.576 176.117 -0.002 0.000 1.209 220 I CA -0.240 61.054 61.300 -0.010 0.000 1.431 220 I CB 0.423 38.416 38.000 -0.011 0.000 1.351 220 I HN 0.037 nan 8.210 nan 0.000 0.585 221 L N 0.000 121.225 121.223 0.004 0.000 2.949 221 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 221 L CA 0.000 54.847 54.840 0.012 0.000 0.813 221 L CB 0.000 42.073 42.059 0.023 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502