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 3dtz_1_B DATA FIRST_RESID 2 DATA SEQUENCE TEIYTSVLSY RLLEGKAYSD ADTRSLDRXX RSIDEFFSAN PGYINFHIYR DATA SEQUENCE SYRTDSDVIF WYSSRNPDLX ILAKERVQAS XRPIAVSSFS SISIYDESPY DATA SEQUENCE NXXXKKLEDS LRLPPLRYFV AYPXSKTPDW YLLDFDTRKE IXHEHIKXAL DATA SEQUENCE NHPDEKGIRS YTTYSFGIGD QEFVVLYEIP DIAAWSRVTE KLREARARKW DATA SEQUENCE IIKETPILLG RLVDAGDIAG FLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.025 0.000 1.109 2 T CA 0.000 62.123 62.100 0.038 0.000 1.349 2 T CB 0.000 68.898 68.868 0.050 0.000 0.612 3 E N 0.286 120.484 120.200 -0.004 0.000 2.404 3 E HA 0.559 4.908 4.350 -0.001 0.000 0.261 3 E C -0.452 176.075 176.600 -0.121 0.000 1.074 3 E CA -0.242 56.107 56.400 -0.084 0.000 0.917 3 E CB 0.409 29.977 29.700 -0.219 0.000 0.965 3 E HN 0.539 nan 8.360 nan 0.000 0.433 4 I N 2.930 123.457 120.570 -0.071 0.000 2.339 4 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 4 I C -0.628 175.505 176.117 0.026 0.000 0.994 4 I CA -0.754 60.589 61.300 0.071 0.000 1.191 4 I CB 0.469 38.571 38.000 0.171 0.000 1.343 4 I HN 0.417 nan 8.210 nan 0.000 0.458 5 Y N 3.774 124.161 120.300 0.145 0.000 2.354 5 Y HA 0.521 5.071 4.550 -0.001 0.000 0.322 5 Y C 0.750 176.691 175.900 0.068 0.000 1.253 5 Y CA -0.206 57.925 58.100 0.052 0.000 1.272 5 Y CB 1.551 40.044 38.460 0.054 0.000 1.255 5 Y HN 0.423 nan 8.280 nan 0.000 0.500 6 T N 0.526 115.129 114.554 0.081 0.000 2.894 6 T HA 0.554 4.904 4.350 -0.001 0.000 0.309 6 T C -1.508 173.170 174.700 -0.036 0.000 1.208 6 T CA -0.649 61.466 62.100 0.025 0.000 1.016 6 T CB 1.280 70.100 68.868 -0.080 0.000 1.192 6 T HN 0.583 nan 8.240 nan 0.000 0.491 7 S N 1.888 117.490 115.700 -0.163 0.000 2.541 7 S HA 0.771 5.241 4.470 -0.001 0.000 0.280 7 S C -1.488 173.058 174.600 -0.089 0.000 1.112 7 S CA -0.478 57.594 58.200 -0.214 0.000 0.925 7 S CB 1.372 64.331 63.200 -0.403 0.000 1.067 7 S HN 0.615 nan 8.310 nan 0.000 0.479 8 V N 5.639 125.627 119.914 0.123 0.000 2.448 8 V HA 0.573 4.693 4.120 -0.001 0.000 0.295 8 V C -0.671 175.645 176.094 0.369 0.000 1.025 8 V CA -0.557 61.922 62.300 0.298 0.000 0.859 8 V CB 1.257 33.285 31.823 0.343 0.000 0.988 8 V HN 0.804 nan 8.190 nan 0.000 0.431 9 L N 4.404 125.894 121.223 0.446 0.000 2.362 9 L HA 0.827 5.166 4.340 -0.001 0.000 0.271 9 L C -0.099 177.053 176.870 0.470 0.000 1.002 9 L CA -0.418 54.690 54.840 0.445 0.000 0.818 9 L CB 2.372 44.803 42.059 0.621 0.000 1.298 9 L HN 0.734 nan 8.230 nan 0.000 0.420 10 S N 0.518 116.371 115.700 0.255 0.000 2.542 10 S HA 0.808 5.278 4.470 -0.001 0.000 0.293 10 S C -1.315 173.266 174.600 -0.031 0.000 1.089 10 S CA -0.755 57.571 58.200 0.210 0.000 0.961 10 S CB 1.811 65.117 63.200 0.176 0.000 1.062 10 S HN 0.418 nan 8.310 nan 0.000 0.483 11 Y N -0.074 120.339 120.300 0.188 0.000 2.553 11 Y HA 0.665 5.215 4.550 -0.001 0.000 0.347 11 Y C 0.119 176.087 175.900 0.114 0.000 1.019 11 Y CA -0.894 57.310 58.100 0.173 0.000 1.032 11 Y CB 2.175 40.774 38.460 0.232 0.000 1.284 11 Y HN 0.795 nan 8.280 nan 0.000 0.466 12 R N 2.700 123.356 120.500 0.260 0.000 2.513 12 R HA 0.547 4.887 4.340 -0.001 0.000 0.301 12 R C -1.556 174.850 176.300 0.177 0.000 0.968 12 R CA -0.651 55.551 56.100 0.170 0.000 0.872 12 R CB 0.992 31.363 30.300 0.118 0.000 1.177 12 R HN 0.765 nan 8.270 nan 0.000 0.444 13 L N 5.205 126.509 121.223 0.136 0.000 2.490 13 L HA 0.087 4.426 4.340 -0.001 0.000 0.274 13 L C 0.417 177.385 176.870 0.163 0.000 1.201 13 L CA 0.041 54.965 54.840 0.141 0.000 0.869 13 L CB 0.322 42.412 42.059 0.052 0.000 1.123 13 L HN 0.512 nan 8.230 nan 0.000 0.484 14 L N 3.218 124.558 121.223 0.195 0.000 2.490 14 L HA 0.009 4.348 4.340 -0.001 0.000 0.274 14 L C 0.441 177.421 176.870 0.183 0.000 1.201 14 L CA -0.097 54.840 54.840 0.162 0.000 0.869 14 L CB 0.449 42.587 42.059 0.132 0.000 1.123 14 L HN 0.598 nan 8.230 nan 0.000 0.484 15 E N 0.800 121.077 120.200 0.129 0.000 2.314 15 E HA 0.459 4.808 4.350 -0.001 0.000 0.262 15 E C 0.824 177.475 176.600 0.085 0.000 1.093 15 E CA 0.447 56.918 56.400 0.119 0.000 0.908 15 E CB 0.904 30.656 29.700 0.086 0.000 1.091 15 E HN 0.698 nan 8.360 nan 0.000 0.425 16 G N 0.702 109.546 108.800 0.073 0.000 2.157 16 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.239 16 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.239 16 G C -0.153 174.748 174.900 0.001 0.000 0.982 16 G CA 0.478 45.599 45.100 0.035 0.000 0.650 16 G HN 0.506 nan 8.290 nan 0.000 0.527 17 K N -0.322 120.068 120.400 -0.017 0.000 2.427 17 K HA 0.846 5.166 4.320 -0.001 0.000 0.252 17 K C -0.001 176.507 176.600 -0.154 0.000 0.931 17 K CA -0.150 56.052 56.287 -0.141 0.000 0.793 17 K CB 2.016 34.350 32.500 -0.277 0.000 1.211 17 K HN 0.974 nan 8.250 nan 0.000 0.426 18 A N 3.165 125.916 122.820 -0.115 0.000 2.354 18 A HA 0.429 4.749 4.320 -0.001 0.000 0.269 18 A C -1.273 176.234 177.584 -0.128 0.000 1.109 18 A CA -0.491 51.539 52.037 -0.011 0.000 0.800 18 A CB -0.070 18.941 19.000 0.019 0.000 1.045 18 A HN 0.645 nan 8.150 nan 0.000 0.489 19 Y N 1.864 122.173 120.300 0.015 0.000 2.341 19 Y HA 0.362 4.912 4.550 -0.001 0.000 0.340 19 Y C 1.289 177.194 175.900 0.009 0.000 0.997 19 Y CA -0.061 58.047 58.100 0.014 0.000 1.149 19 Y CB 1.164 39.634 38.460 0.017 0.000 1.171 19 Y HN 0.791 nan 8.280 nan 0.000 0.494 20 S N 0.569 116.323 115.700 0.090 0.000 2.634 20 S HA 0.081 4.550 4.470 -0.001 0.000 0.261 20 S C 0.643 175.289 174.600 0.076 0.000 1.271 20 S CA -0.577 57.660 58.200 0.061 0.000 0.985 20 S CB 0.826 64.041 63.200 0.025 0.000 0.968 20 S HN 0.627 nan 8.310 nan 0.000 0.568 21 D N 1.095 121.524 120.400 0.047 0.000 2.144 21 D HA -0.015 4.625 4.640 -0.001 0.000 0.199 21 D C 2.187 178.510 176.300 0.037 0.000 0.984 21 D CA 1.720 55.743 54.000 0.038 0.000 0.834 21 D CB -0.913 39.900 40.800 0.021 0.000 0.955 21 D HN 0.676 nan 8.370 nan 0.000 0.465 22 A N 1.178 124.018 122.820 0.032 0.000 1.902 22 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 22 A C 1.805 179.416 177.584 0.044 0.000 1.181 22 A CA 1.714 53.768 52.037 0.028 0.000 0.623 22 A CB -0.422 18.589 19.000 0.017 0.000 0.818 22 A HN 0.049 nan 8.150 nan 0.000 0.443 23 D N -0.459 119.981 120.400 0.066 0.000 2.123 23 D HA -0.107 4.533 4.640 -0.001 0.000 0.196 23 D C 2.000 178.378 176.300 0.130 0.000 0.992 23 D CA 1.887 55.956 54.000 0.115 0.000 0.833 23 D CB -0.652 40.255 40.800 0.178 0.000 0.954 23 D HN 0.429 nan 8.370 nan 0.000 0.455 24 T N 1.031 115.647 114.554 0.103 0.000 2.737 24 T HA -0.098 4.252 4.350 -0.001 0.000 0.265 24 T C 2.018 176.741 174.700 0.038 0.000 1.038 24 T CA 0.820 62.956 62.100 0.060 0.000 1.144 24 T CB -0.026 68.863 68.868 0.036 0.000 0.866 24 T HN 0.159 nan 8.240 nan 0.000 0.434 25 R N 0.900 121.420 120.500 0.032 0.000 2.091 25 R HA -0.067 4.273 4.340 -0.001 0.000 0.238 25 R C 2.925 179.241 176.300 0.026 0.000 1.136 25 R CA 1.463 57.575 56.100 0.022 0.000 0.959 25 R CB -0.604 29.706 30.300 0.016 0.000 0.856 25 R HN 0.279 nan 8.270 nan 0.000 0.437 26 S N 1.049 116.770 115.700 0.035 0.000 2.368 26 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 26 S C 1.908 176.531 174.600 0.039 0.000 1.030 26 S CA 1.117 59.337 58.200 0.034 0.000 0.999 26 S CB -0.157 63.066 63.200 0.040 0.000 0.844 26 S HN 0.236 nan 8.310 nan 0.000 0.459 27 L N 1.905 123.160 121.223 0.053 0.000 2.046 27 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 27 L C 1.973 178.869 176.870 0.043 0.000 1.077 27 L CA 2.610 57.480 54.840 0.051 0.000 0.747 27 L CB -1.069 41.020 42.059 0.050 0.000 0.896 27 L HN 0.362 nan 8.230 nan 0.000 0.432 28 D N -0.678 119.742 120.400 0.033 0.000 2.092 28 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 28 D C 1.252 177.572 176.300 0.033 0.000 0.994 28 D CA 0.993 55.010 54.000 0.030 0.000 0.828 28 D CB 0.024 40.832 40.800 0.014 0.000 0.963 28 D HN 0.306 nan 8.370 nan 0.000 0.450 33 S N 1.118 116.836 115.700 0.030 0.000 2.368 33 S HA -0.011 4.458 4.470 -0.001 0.000 0.225 33 S C 1.810 176.399 174.600 -0.019 0.000 1.030 33 S CA 1.251 59.451 58.200 0.000 0.000 0.999 33 S CB -0.049 63.135 63.200 -0.026 0.000 0.844 33 S HN 0.257 nan 8.310 nan 0.000 0.459 34 I N 1.131 121.679 120.570 -0.036 0.000 2.179 34 I HA -0.170 3.999 4.170 -0.001 0.000 0.242 34 I C 2.355 178.458 176.117 -0.023 0.000 1.088 34 I CA 1.814 63.047 61.300 -0.112 0.000 1.357 34 I CB -0.474 37.466 38.000 -0.100 0.000 1.051 34 I HN 0.365 nan 8.210 nan 0.000 0.409 35 D N 0.628 121.101 120.400 0.121 0.000 2.123 35 D HA -0.278 4.362 4.640 -0.001 0.000 0.196 35 D C 2.035 178.403 176.300 0.113 0.000 0.992 35 D CA 1.300 55.426 54.000 0.212 0.000 0.833 35 D CB 0.096 41.077 40.800 0.301 0.000 0.954 35 D HN 0.202 nan 8.370 nan 0.000 0.455 36 E N -0.534 119.709 120.200 0.071 0.000 2.077 36 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 36 E C 1.798 178.394 176.600 -0.007 0.000 0.989 36 E CA 0.911 57.332 56.400 0.035 0.000 0.800 36 E CB -0.711 29.003 29.700 0.025 0.000 0.746 36 E HN 0.462 nan 8.360 nan 0.000 0.452 37 F N -0.092 119.725 119.950 -0.221 0.000 2.091 37 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 37 F C 1.704 177.221 175.800 -0.471 0.000 1.103 37 F CA 1.753 59.529 58.000 -0.373 0.000 1.228 37 F CB -0.473 38.205 39.000 -0.537 0.000 0.984 37 F HN 0.066 nan 8.300 nan 0.000 0.477 38 F N 0.300 120.071 119.950 -0.297 0.000 2.186 38 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 38 F C 2.686 178.390 175.800 -0.161 0.000 1.090 38 F CA 1.591 59.318 58.000 -0.456 0.000 1.307 38 F CB -1.112 37.416 39.000 -0.787 0.000 1.019 38 F HN -0.111 nan 8.300 nan 0.000 0.489 39 S N -0.174 115.558 115.700 0.053 0.000 2.402 39 S HA -0.122 4.348 4.470 -0.001 0.000 0.229 39 S C 2.263 176.857 174.600 -0.009 0.000 1.021 39 S CA 0.932 59.163 58.200 0.051 0.000 0.974 39 S CB -0.552 62.682 63.200 0.056 0.000 0.800 39 S HN 0.354 nan 8.310 nan 0.000 0.484 40 A N 1.406 124.180 122.820 -0.077 0.000 2.016 40 A HA 0.063 4.382 4.320 -0.001 0.000 0.217 40 A C 1.111 178.620 177.584 -0.124 0.000 1.162 40 A CA 0.566 52.542 52.037 -0.102 0.000 0.662 40 A CB -0.204 18.716 19.000 -0.133 0.000 0.812 40 A HN 0.375 nan 8.150 nan 0.000 0.450 41 N N 0.297 118.911 118.700 -0.143 0.000 2.485 41 N HA 0.243 4.983 4.740 -0.001 0.000 0.243 41 N C -2.145 173.302 175.510 -0.104 0.000 0.987 41 N CA -2.210 50.739 53.050 -0.168 0.000 0.940 41 N CB 1.516 39.826 38.487 -0.295 0.000 1.122 41 N HN 0.004 nan 8.380 nan 0.000 0.509 42 P HA -0.016 nan 4.420 nan 0.000 0.225 42 P C 1.152 178.391 177.300 -0.102 0.000 1.148 42 P CA 0.578 63.636 63.100 -0.070 0.000 0.779 42 P CB 0.125 31.787 31.700 -0.063 0.000 0.780 43 G N -1.085 107.588 108.800 -0.211 0.000 2.470 43 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.220 43 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.220 43 G C 0.116 174.836 174.900 -0.300 0.000 1.121 43 G CA 0.183 45.113 45.100 -0.284 0.000 0.766 43 G HN 0.243 nan 8.290 nan 0.000 0.553 44 Y N 0.273 120.564 120.300 -0.015 0.000 2.486 44 Y HA 0.359 4.908 4.550 -0.001 0.000 0.348 44 Y C 1.450 177.363 175.900 0.021 0.000 1.000 44 Y CA -0.902 57.233 58.100 0.059 0.000 1.253 44 Y CB 0.764 39.316 38.460 0.154 0.000 1.140 44 Y HN -0.071 nan 8.280 nan 0.000 0.526 45 I N 1.893 122.546 120.570 0.137 0.000 2.286 45 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 45 I C 0.547 176.636 176.117 -0.047 0.000 1.104 45 I CA 1.008 62.320 61.300 0.020 0.000 1.397 45 I CB -0.033 37.956 38.000 -0.019 0.000 1.072 45 I HN 0.650 nan 8.210 nan 0.000 0.417 46 N N -0.212 118.427 118.700 -0.102 0.000 2.610 46 N HA 0.321 5.061 4.740 -0.001 0.000 0.264 46 N C -1.459 173.845 175.510 -0.343 0.000 1.348 46 N CA -0.653 52.200 53.050 -0.329 0.000 0.819 46 N CB 2.400 40.546 38.487 -0.569 0.000 1.521 46 N HN -0.046 nan 8.380 nan 0.000 0.497 47 F N 0.783 120.251 119.950 -0.805 0.000 2.651 47 F HA 0.462 4.988 4.527 -0.001 0.000 0.329 47 F C -1.996 173.301 175.800 -0.839 0.000 1.186 47 F CA -0.319 57.227 58.000 -0.756 0.000 1.046 47 F CB 1.055 39.609 39.000 -0.744 0.000 1.296 47 F HN 0.555 nan 8.300 nan 0.000 0.497 48 H N 6.377 124.857 119.070 -0.983 0.000 2.768 48 H HA 0.635 5.190 4.556 -0.001 0.000 0.371 48 H C -0.881 173.867 175.328 -0.965 0.000 1.151 48 H CA -0.841 54.679 56.048 -0.880 0.000 1.165 48 H CB 2.734 32.208 29.762 -0.480 0.000 1.722 48 H HN 0.600 nan 8.280 nan 0.000 0.543 49 I N 2.144 122.249 120.570 -0.774 0.000 2.530 49 I HA 0.300 4.470 4.170 -0.001 0.000 0.297 49 I C -0.979 174.702 176.117 -0.726 0.000 1.011 49 I CA -0.732 60.223 61.300 -0.574 0.000 1.107 49 I CB 1.396 39.200 38.000 -0.327 0.000 1.285 49 I HN 0.343 nan 8.210 nan 0.000 0.436 50 Y N 3.542 123.698 120.300 -0.240 0.000 2.442 50 Y HA 0.515 5.065 4.550 -0.000 0.000 0.344 50 Y C -0.034 175.778 175.900 -0.146 0.000 0.976 50 Y CA -0.923 57.088 58.100 -0.147 0.000 1.040 50 Y CB 1.656 40.082 38.460 -0.057 0.000 1.228 50 Y HN 0.400 nan 8.280 nan 0.000 0.451 51 R N 0.833 121.328 120.500 -0.008 0.000 2.641 51 R HA 0.416 4.756 4.340 -0.001 0.000 0.269 51 R C -0.194 176.101 176.300 -0.009 0.000 1.074 51 R CA -0.352 55.702 56.100 -0.076 0.000 1.133 51 R CB 0.782 30.948 30.300 -0.225 0.000 1.029 51 R HN 0.570 nan 8.270 nan 0.000 0.488 52 S N 1.188 116.861 115.700 -0.044 0.000 2.449 52 S HA 0.199 4.668 4.470 -0.001 0.000 0.310 52 S C 0.336 174.905 174.600 -0.051 0.000 1.096 52 S CA -0.720 57.492 58.200 0.021 0.000 1.095 52 S CB 0.565 63.787 63.200 0.037 0.000 1.007 52 S HN 0.593 nan 8.310 nan 0.000 0.474 53 Y N 3.395 123.704 120.300 0.015 0.000 2.293 53 Y HA 0.108 4.658 4.550 -0.001 0.000 0.291 53 Y C 1.460 177.359 175.900 -0.002 0.000 1.137 53 Y CA 0.950 59.053 58.100 0.004 0.000 1.202 53 Y CB 0.083 38.541 38.460 -0.003 0.000 0.990 53 Y HN 0.480 nan 8.280 nan 0.000 0.537 54 R N 0.168 120.745 120.500 0.129 0.000 2.490 54 R HA 0.076 4.415 4.340 -0.001 0.000 0.280 54 R C 1.474 177.800 176.300 0.043 0.000 1.077 54 R CA 0.600 56.742 56.100 0.070 0.000 1.065 54 R CB 0.567 30.896 30.300 0.048 0.000 1.003 54 R HN 0.195 nan 8.270 nan 0.000 0.470 55 T N -2.413 112.162 114.554 0.036 0.000 3.035 55 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 55 T C 1.046 175.768 174.700 0.036 0.000 1.109 55 T CA 1.044 63.161 62.100 0.029 0.000 1.119 55 T CB -0.172 68.712 68.868 0.027 0.000 0.900 55 T HN 0.686 nan 8.240 nan 0.000 0.503 56 D N 0.757 121.181 120.400 0.039 0.000 2.349 56 D HA 0.108 4.748 4.640 -0.001 0.000 0.224 56 D C 0.180 176.515 176.300 0.058 0.000 1.029 56 D CA -0.209 53.819 54.000 0.046 0.000 0.879 56 D CB -0.124 40.702 40.800 0.042 0.000 0.906 56 D HN 0.340 nan 8.370 nan 0.000 0.528 57 S N -0.623 115.111 115.700 0.056 0.000 2.549 57 S HA 0.285 4.755 4.470 -0.001 0.000 0.280 57 S C -0.250 174.382 174.600 0.053 0.000 1.109 57 S CA -0.834 57.408 58.200 0.070 0.000 0.905 57 S CB 2.438 65.683 63.200 0.074 0.000 1.081 57 S HN -0.028 nan 8.310 nan 0.000 0.477 58 D N 0.408 120.846 120.400 0.064 0.000 2.380 58 D HA 0.190 4.830 4.640 -0.001 0.000 0.212 58 D C 0.064 176.366 176.300 0.003 0.000 1.021 58 D CA 0.717 54.734 54.000 0.027 0.000 0.884 58 D CB 1.013 41.830 40.800 0.029 0.000 1.001 58 D HN 0.241 nan 8.370 nan 0.000 0.506 59 V N 0.783 120.706 119.914 0.015 0.000 3.012 59 V HA 0.467 4.586 4.120 -0.001 0.000 0.307 59 V C -1.820 174.216 176.094 -0.096 0.000 1.166 59 V CA -0.711 61.525 62.300 -0.107 0.000 0.974 59 V CB 2.743 34.433 31.823 -0.223 0.000 1.040 59 V HN -0.148 nan 8.190 nan 0.000 0.428 60 I N 5.266 125.736 120.570 -0.167 0.000 2.545 60 I HA 0.564 4.733 4.170 -0.001 0.000 0.292 60 I C -1.369 174.662 176.117 -0.143 0.000 1.040 60 I CA -0.323 60.974 61.300 -0.005 0.000 1.068 60 I CB 2.097 40.190 38.000 0.156 0.000 1.251 60 I HN 0.457 nan 8.210 nan 0.000 0.424 61 F N 4.224 124.365 119.950 0.319 0.000 2.508 61 F HA 0.514 5.040 4.527 -0.001 0.000 0.325 61 F C -0.707 175.280 175.800 0.312 0.000 1.090 61 F CA -0.530 57.636 58.000 0.277 0.000 0.945 61 F CB 1.825 41.099 39.000 0.456 0.000 1.156 61 F HN 0.395 nan 8.300 nan 0.000 0.463 62 W N 6.058 127.434 121.300 0.127 0.000 2.839 62 W HA 0.615 5.275 4.660 -0.000 0.000 0.334 62 W C -2.150 174.381 176.519 0.020 0.000 1.064 62 W CA -1.809 55.522 57.345 -0.025 0.000 1.236 62 W CB 0.923 30.238 29.460 -0.241 0.000 1.405 62 W HN 0.486 nan 8.180 nan 0.000 0.478 63 Y N 2.072 122.367 120.300 -0.008 0.000 2.638 63 Y HA 0.856 5.405 4.550 -0.001 0.000 0.335 63 Y C -0.951 174.932 175.900 -0.028 0.000 1.155 63 Y CA -1.623 56.351 58.100 -0.209 0.000 1.046 63 Y CB 1.355 39.729 38.460 -0.143 0.000 1.303 63 Y HN 0.212 nan 8.280 nan 0.000 0.460 64 S N 0.807 116.620 115.700 0.188 0.000 2.546 64 S HA 0.796 5.266 4.470 -0.001 0.000 0.274 64 S C -1.320 173.487 174.600 0.345 0.000 1.121 64 S CA -0.831 57.519 58.200 0.251 0.000 0.887 64 S CB 1.844 65.143 63.200 0.165 0.000 1.094 64 S HN 0.874 nan 8.310 nan 0.000 0.474 65 S N -0.035 115.868 115.700 0.338 0.000 2.547 65 S HA 0.404 4.874 4.470 -0.001 0.000 0.270 65 S C -0.021 174.736 174.600 0.262 0.000 1.150 65 S CA -0.724 57.618 58.200 0.237 0.000 0.850 65 S CB 1.210 64.523 63.200 0.188 0.000 1.118 65 S HN 0.666 nan 8.310 nan 0.000 0.461 66 R N 1.150 121.751 120.500 0.168 0.000 2.276 66 R HA 0.107 4.447 4.340 -0.001 0.000 0.203 66 R C 0.186 176.640 176.300 0.257 0.000 1.017 66 R CA 0.292 56.516 56.100 0.207 0.000 1.010 66 R CB -0.104 30.256 30.300 0.099 0.000 0.900 66 R HN 0.419 nan 8.270 nan 0.000 0.469 67 N N 1.381 120.160 118.700 0.131 0.000 2.457 67 N HA 0.081 4.821 4.740 -0.001 0.000 0.250 67 N C -1.865 173.620 175.510 -0.042 0.000 0.982 67 N CA -2.219 50.852 53.050 0.035 0.000 0.941 67 N CB 1.585 40.036 38.487 -0.061 0.000 1.120 67 N HN -0.127 nan 8.380 nan 0.000 0.505 68 P HA -0.068 nan 4.420 nan 0.000 0.223 68 P C 0.672 177.868 177.300 -0.175 0.000 1.151 68 P CA 0.698 63.553 63.100 -0.409 0.000 0.787 68 P CB 0.586 31.936 31.700 -0.583 0.000 0.788 69 D N -0.132 120.208 120.400 -0.099 0.000 2.104 69 D HA -0.092 4.548 4.640 -0.001 0.000 0.194 69 D C 1.190 177.476 176.300 -0.023 0.000 0.994 69 D CA 0.690 54.657 54.000 -0.055 0.000 0.830 69 D CB -0.520 40.249 40.800 -0.052 0.000 0.959 69 D HN 0.058 nan 8.370 nan 0.000 0.452 73 L N 1.383 122.658 121.223 0.087 0.000 2.083 73 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 73 L C 2.623 179.534 176.870 0.068 0.000 1.083 73 L CA 1.753 56.645 54.840 0.087 0.000 0.752 73 L CB -0.675 41.458 42.059 0.123 0.000 0.899 73 L HN 0.459 nan 8.230 nan 0.000 0.433 74 A N -0.053 122.831 122.820 0.107 0.000 1.877 74 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 74 A C 2.425 179.911 177.584 -0.164 0.000 1.186 74 A CA 1.742 53.684 52.037 -0.158 0.000 0.620 74 A CB -0.476 18.329 19.000 -0.325 0.000 0.822 74 A HN 0.241 nan 8.150 nan 0.000 0.443 75 K N 0.235 120.686 120.400 0.085 0.000 2.063 75 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 75 K C 1.746 178.353 176.600 0.012 0.000 1.048 75 K CA 2.018 58.389 56.287 0.141 0.000 0.928 75 K CB -0.285 32.330 32.500 0.192 0.000 0.713 75 K HN 0.654 nan 8.250 nan 0.000 0.442 76 E N -0.099 120.080 120.200 -0.034 0.000 2.106 76 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 76 E C 2.171 178.669 176.600 -0.169 0.000 0.984 76 E CA 0.875 57.234 56.400 -0.067 0.000 0.806 76 E CB -0.059 29.613 29.700 -0.047 0.000 0.750 76 E HN 0.153 nan 8.360 nan 0.000 0.458 77 R N 0.908 121.217 120.500 -0.318 0.000 2.070 77 R HA -0.123 4.217 4.340 -0.001 0.000 0.233 77 R C 2.072 178.075 176.300 -0.496 0.000 1.137 77 R CA 1.358 57.124 56.100 -0.556 0.000 0.945 77 R CB -0.779 28.790 30.300 -1.218 0.000 0.845 77 R HN 0.011 nan 8.270 nan 0.000 0.430 78 V N 0.715 120.353 119.914 -0.460 0.000 2.295 78 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 78 V C 2.403 178.316 176.094 -0.302 0.000 1.049 78 V CA 2.176 64.219 62.300 -0.429 0.000 1.024 78 V CB -0.653 30.938 31.823 -0.388 0.000 0.648 78 V HN 0.409 nan 8.190 nan 0.000 0.447 79 Q N 0.379 120.120 119.800 -0.098 0.000 2.124 79 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 79 Q C 2.114 178.080 176.000 -0.057 0.000 0.977 79 Q CA 2.116 57.934 55.803 0.024 0.000 0.850 79 Q CB -0.542 28.266 28.738 0.116 0.000 0.901 79 Q HN 0.608 nan 8.270 nan 0.000 0.429 80 A N -0.396 122.357 122.820 -0.110 0.000 1.902 80 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 80 A C 1.570 179.082 177.584 -0.120 0.000 1.181 80 A CA 1.136 53.111 52.037 -0.104 0.000 0.623 80 A CB -0.544 18.383 19.000 -0.123 0.000 0.818 80 A HN 0.371 nan 8.150 nan 0.000 0.443 84 P HA 0.069 nan 4.420 nan 0.000 0.226 84 P C 1.181 178.511 177.300 0.051 0.000 1.153 84 P CA 1.137 64.254 63.100 0.029 0.000 0.777 84 P CB 0.128 31.835 31.700 0.012 0.000 0.794 85 I N -7.247 113.368 120.570 0.074 0.000 4.338 85 I HA 0.640 4.809 4.170 -0.001 0.000 0.329 85 I C 0.279 176.489 176.117 0.154 0.000 1.378 85 I CA -0.591 60.782 61.300 0.121 0.000 1.170 85 I CB 0.714 38.806 38.000 0.154 0.000 1.206 85 I HN -0.268 nan 8.210 nan 0.000 0.432 86 A N 1.161 124.071 122.820 0.150 0.000 2.609 86 A HA 0.791 5.111 4.320 -0.001 0.000 0.291 86 A C -1.003 176.733 177.584 0.254 0.000 1.096 86 A CA -0.348 51.815 52.037 0.210 0.000 0.684 86 A CB 1.747 20.894 19.000 0.245 0.000 1.282 86 A HN 0.365 nan 8.150 nan 0.000 0.412 87 V N -1.196 118.878 119.914 0.266 0.000 2.628 87 V HA 0.843 4.962 4.120 -0.001 0.000 0.306 87 V C 0.300 176.501 176.094 0.178 0.000 1.045 87 V CA -0.495 61.935 62.300 0.217 0.000 0.905 87 V CB 1.353 33.250 31.823 0.123 0.000 0.997 87 V HN 1.184 nan 8.190 nan 0.000 0.436 88 S N 1.994 117.686 115.700 -0.014 0.000 2.548 88 S HA 0.330 4.800 4.470 -0.001 0.000 0.277 88 S C 1.184 175.685 174.600 -0.164 0.000 1.315 88 S CA 0.129 58.066 58.200 -0.438 0.000 1.050 88 S CB 1.004 63.879 63.200 -0.543 0.000 0.918 88 S HN 1.407 nan 8.310 nan 0.000 0.497 89 S N 3.933 119.559 115.700 -0.123 0.000 2.512 89 S HA 0.351 4.821 4.470 -0.001 0.000 0.216 89 S C -0.172 174.506 174.600 0.129 0.000 1.006 89 S CA -0.486 57.727 58.200 0.022 0.000 0.915 89 S CB -0.132 63.103 63.200 0.058 0.000 0.824 89 S HN 0.689 nan 8.310 nan 0.000 0.497 90 F N 1.733 121.625 119.950 -0.096 0.000 2.708 90 F HA 0.557 5.084 4.527 -0.001 0.000 0.309 90 F C -1.607 174.165 175.800 -0.046 0.000 1.120 90 F CA -0.289 57.684 58.000 -0.045 0.000 0.978 90 F CB 1.241 40.237 39.000 -0.005 0.000 1.283 90 F HN 0.143 nan 8.300 nan 0.000 0.439 91 S N 2.548 117.694 115.700 -0.924 0.000 2.556 91 S HA 0.907 5.377 4.470 -0.001 0.000 0.271 91 S C -1.269 172.788 174.600 -0.905 0.000 1.135 91 S CA -0.111 57.714 58.200 -0.626 0.000 0.858 91 S CB 1.637 64.691 63.200 -0.244 0.000 1.114 91 S HN 1.478 nan 8.310 nan 0.000 0.468 92 S N 0.714 116.186 115.700 -0.380 0.000 2.579 92 S HA 0.832 5.301 4.470 -0.001 0.000 0.272 92 S C -1.400 173.156 174.600 -0.074 0.000 1.141 92 S CA -0.777 57.293 58.200 -0.217 0.000 0.843 92 S CB 1.442 64.634 63.200 -0.012 0.000 1.122 92 S HN 1.474 nan 8.310 nan 0.000 0.468 93 I N 1.806 122.343 120.570 -0.054 0.000 2.534 93 I HA 0.803 4.973 4.170 -0.001 0.000 0.288 93 I C -0.686 175.420 176.117 -0.017 0.000 1.077 93 I CA 0.254 61.547 61.300 -0.012 0.000 1.051 93 I CB 1.809 39.813 38.000 0.007 0.000 1.234 93 I HN 1.190 nan 8.210 nan 0.000 0.425 94 S N 6.307 121.990 115.700 -0.028 0.000 2.672 94 S HA 0.775 5.244 4.470 -0.001 0.000 0.271 94 S C -1.134 173.331 174.600 -0.225 0.000 1.171 94 S CA -0.860 57.262 58.200 -0.130 0.000 0.817 94 S CB 1.077 64.181 63.200 -0.159 0.000 1.150 94 S HN 0.480 nan 8.310 nan 0.000 0.478 95 I N 1.262 121.534 120.570 -0.496 0.000 2.498 95 I HA 0.401 4.571 4.170 -0.001 0.000 0.290 95 I C -1.302 174.510 176.117 -0.509 0.000 1.032 95 I CA -0.707 60.209 61.300 -0.641 0.000 1.073 95 I CB 1.528 38.922 38.000 -1.011 0.000 1.251 95 I HN 0.647 nan 8.210 nan 0.000 0.426 96 Y N 3.516 123.719 120.300 -0.161 0.000 2.610 96 Y HA 0.010 4.560 4.550 -0.001 0.000 0.332 96 Y C 0.725 176.728 175.900 0.172 0.000 1.201 96 Y CA 0.237 58.361 58.100 0.040 0.000 1.465 96 Y CB 0.207 38.706 38.460 0.065 0.000 1.283 96 Y HN 0.427 nan 8.280 nan 0.000 0.563 97 D N 3.589 124.274 120.400 0.475 0.000 2.365 97 D HA 0.048 4.688 4.640 -0.001 0.000 0.237 97 D C 0.227 176.762 176.300 0.392 0.000 1.190 97 D CA 0.046 54.325 54.000 0.465 0.000 0.867 97 D CB 0.553 41.622 40.800 0.448 0.000 1.050 97 D HN 0.687 nan 8.370 nan 0.000 0.491 98 E N 1.315 121.708 120.200 0.322 0.000 2.481 98 E HA -0.083 4.267 4.350 -0.001 0.000 0.195 98 E C 1.856 178.620 176.600 0.274 0.000 1.047 98 E CA 0.122 56.693 56.400 0.284 0.000 0.867 98 E CB 0.296 30.110 29.700 0.190 0.000 0.858 98 E HN 0.547 nan 8.360 nan 0.000 0.513 99 S N 1.593 117.434 115.700 0.236 0.000 2.374 99 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 99 S C -0.696 173.998 174.600 0.157 0.000 1.037 99 S CA 0.856 59.166 58.200 0.183 0.000 1.024 99 S CB -1.403 61.896 63.200 0.164 0.000 0.861 99 S HN 0.132 nan 8.310 nan 0.000 0.456 100 P HA 0.018 nan 4.420 nan 0.000 0.217 100 P C 0.825 178.080 177.300 -0.075 0.000 1.151 100 P CA 0.988 64.098 63.100 0.018 0.000 0.828 100 P CB -0.178 31.495 31.700 -0.046 0.000 0.788 101 Y N -0.643 119.703 120.300 0.076 0.000 2.153 101 Y HA -0.092 4.458 4.550 -0.001 0.000 0.289 101 Y C 1.551 177.488 175.900 0.060 0.000 1.127 101 Y CA 0.684 58.822 58.100 0.064 0.000 1.131 101 Y CB -1.286 37.217 38.460 0.072 0.000 0.995 101 Y HN -0.127 nan 8.280 nan 0.000 0.505 107 K N 1.373 121.845 120.400 0.120 0.000 2.206 107 K HA 0.453 4.773 4.320 -0.001 0.000 0.264 107 K C 0.980 177.548 176.600 -0.053 0.000 0.967 107 K CA -0.650 55.670 56.287 0.055 0.000 0.844 107 K CB 1.787 34.300 32.500 0.022 0.000 1.099 107 K HN 0.571 nan 8.250 nan 0.000 0.441 108 L N 2.972 124.090 121.223 -0.175 0.000 2.042 108 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 108 L C 2.374 179.021 176.870 -0.372 0.000 1.076 108 L CA 1.837 56.339 54.840 -0.563 0.000 0.749 108 L CB -0.075 41.710 42.059 -0.457 0.000 0.893 108 L HN 0.796 nan 8.230 nan 0.000 0.432 109 E N -0.381 119.682 120.200 -0.229 0.000 2.130 109 E HA -0.299 4.051 4.350 -0.001 0.000 0.196 109 E C 1.615 178.147 176.600 -0.114 0.000 0.998 109 E CA 1.784 58.079 56.400 -0.175 0.000 0.806 109 E CB -0.055 29.581 29.700 -0.107 0.000 0.738 109 E HN 0.563 nan 8.360 nan 0.000 0.459 110 D N -0.108 120.249 120.400 -0.072 0.000 2.117 110 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 110 D C 1.981 178.281 176.300 0.001 0.000 0.987 110 D CA 1.144 55.133 54.000 -0.019 0.000 0.829 110 D CB -0.510 40.299 40.800 0.016 0.000 0.961 110 D HN 0.075 nan 8.370 nan 0.000 0.460 111 S N -0.272 115.417 115.700 -0.018 0.000 2.368 111 S HA -0.070 4.399 4.470 -0.001 0.000 0.225 111 S C 2.021 176.686 174.600 0.107 0.000 1.030 111 S CA 0.604 58.853 58.200 0.081 0.000 0.999 111 S CB -0.221 63.025 63.200 0.077 0.000 0.844 111 S HN 0.197 nan 8.310 nan 0.000 0.459 112 L N 0.378 121.584 121.223 -0.029 0.000 2.275 112 L HA 0.037 4.377 4.340 -0.001 0.000 0.215 112 L C 2.515 179.362 176.870 -0.038 0.000 1.119 112 L CA 0.920 55.701 54.840 -0.098 0.000 0.790 112 L CB -0.341 41.550 42.059 -0.281 0.000 0.919 112 L HN 0.227 nan 8.230 nan 0.000 0.443 113 R N -0.525 119.968 120.500 -0.012 0.000 2.300 113 R HA 0.192 4.531 4.340 -0.001 0.000 0.199 113 R C 0.452 176.781 176.300 0.048 0.000 0.920 113 R CA -0.162 55.944 56.100 0.010 0.000 1.046 113 R CB 0.188 30.486 30.300 -0.003 0.000 0.984 113 R HN 0.245 nan 8.270 nan 0.000 0.493 114 L N 2.338 123.604 121.223 0.071 0.000 2.461 114 L HA 0.150 4.490 4.340 -0.001 0.000 0.272 114 L C -1.958 174.959 176.870 0.078 0.000 1.197 114 L CA -1.904 52.984 54.840 0.080 0.000 0.836 114 L CB 0.116 42.237 42.059 0.104 0.000 1.105 114 L HN -0.235 nan 8.230 nan 0.000 0.477 115 P HA 0.029 nan 4.420 nan 0.000 0.262 115 P C -2.330 174.965 177.300 -0.008 0.000 1.182 115 P CA -0.611 62.502 63.100 0.021 0.000 0.761 115 P CB -0.144 31.567 31.700 0.019 0.000 0.795 116 P HA 0.100 nan 4.420 nan 0.000 0.272 116 P C -0.191 177.091 177.300 -0.030 0.000 1.223 116 P CA 0.003 63.024 63.100 -0.132 0.000 0.784 116 P CB 0.797 32.170 31.700 -0.545 0.000 0.923 117 L N 1.642 122.906 121.223 0.067 0.000 2.479 117 L HA 0.274 4.614 4.340 -0.001 0.000 0.248 117 L C 2.460 179.347 176.870 0.029 0.000 1.205 117 L CA -0.453 54.426 54.840 0.065 0.000 0.817 117 L CB 0.032 42.162 42.059 0.119 0.000 1.162 117 L HN 0.463 nan 8.230 nan 0.000 0.486 118 R N -0.323 120.141 120.500 -0.060 0.000 2.115 118 R HA -0.073 4.267 4.340 -0.001 0.000 0.230 118 R C -0.423 175.611 176.300 -0.444 0.000 1.111 118 R CA 1.209 57.120 56.100 -0.315 0.000 0.976 118 R CB 0.153 30.152 30.300 -0.502 0.000 0.870 118 R HN 0.468 nan 8.270 nan 0.000 0.445 119 Y N -1.977 118.407 120.300 0.141 0.000 2.598 119 Y HA 0.448 4.998 4.550 -0.000 0.000 0.340 119 Y C -0.910 175.042 175.900 0.087 0.000 1.038 119 Y CA -1.329 56.844 58.100 0.123 0.000 1.100 119 Y CB 1.428 39.898 38.460 0.016 0.000 1.281 119 Y HN -0.150 nan 8.280 nan 0.000 0.488 120 F N 1.026 120.910 119.950 -0.110 0.000 2.561 120 F HA 0.765 5.292 4.527 -0.000 0.000 0.313 120 F C -1.849 173.723 175.800 -0.380 0.000 1.126 120 F CA -1.112 56.623 58.000 -0.442 0.000 0.918 120 F CB 1.312 39.603 39.000 -1.182 0.000 1.199 120 F HN 0.218 nan 8.300 nan 0.000 0.444 121 V N 4.889 124.219 119.914 -0.972 0.000 2.588 121 V HA 0.917 5.037 4.120 -0.001 0.000 0.304 121 V C -0.655 174.826 176.094 -1.022 0.000 1.042 121 V CA -0.537 61.304 62.300 -0.764 0.000 0.877 121 V CB 1.403 32.895 31.823 -0.552 0.000 0.996 121 V HN 1.044 nan 8.190 nan 0.000 0.425 122 A N 4.710 127.098 122.820 -0.721 0.000 2.414 122 A HA 1.038 5.357 4.320 -0.001 0.000 0.306 122 A C -1.463 175.983 177.584 -0.231 0.000 1.054 122 A CA -0.570 51.096 52.037 -0.618 0.000 0.724 122 A CB 1.805 20.452 19.000 -0.588 0.000 1.267 122 A HN 1.415 nan 8.150 nan 0.000 0.418 123 Y N -0.540 119.617 120.300 -0.238 0.000 2.604 123 Y HA 0.738 5.288 4.550 -0.001 0.000 0.331 123 Y C -3.229 172.636 175.900 -0.058 0.000 1.158 123 Y CA -2.484 55.504 58.100 -0.188 0.000 1.056 123 Y CB 0.705 39.098 38.460 -0.111 0.000 1.330 123 Y HN 0.495 nan 8.280 nan 0.000 0.457 127 K N 1.301 121.881 120.400 0.300 0.000 2.281 127 K HA 0.636 4.956 4.320 -0.001 0.000 0.242 127 K C -0.246 176.554 176.600 0.334 0.000 0.971 127 K CA -0.891 55.525 56.287 0.214 0.000 0.834 127 K CB 1.554 34.031 32.500 -0.039 0.000 1.181 127 K HN 0.777 nan 8.250 nan 0.000 0.435 128 T N -1.100 113.646 114.554 0.319 0.000 2.932 128 T HA 0.058 4.408 4.350 -0.001 0.000 0.312 128 T C -1.898 173.066 174.700 0.440 0.000 1.071 128 T CA -1.206 61.098 62.100 0.340 0.000 1.128 128 T CB 0.458 69.511 68.868 0.307 0.000 0.984 128 T HN 0.239 nan 8.240 nan 0.000 0.549 129 P HA -0.107 nan 4.420 nan 0.000 0.217 129 P C 1.144 178.667 177.300 0.372 0.000 1.148 129 P CA 0.979 64.302 63.100 0.372 0.000 0.834 129 P CB 0.008 31.848 31.700 0.233 0.000 0.783 130 D N -1.962 118.645 120.400 0.344 0.000 2.178 130 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 130 D C 1.671 178.124 176.300 0.256 0.000 0.980 130 D CA 0.649 54.837 54.000 0.312 0.000 0.842 130 D CB -0.711 40.306 40.800 0.361 0.000 0.948 130 D HN 0.301 nan 8.370 nan 0.000 0.472 131 W N 0.787 122.125 121.300 0.063 0.000 2.335 131 W HA -0.292 4.368 4.660 -0.001 0.000 0.311 131 W C 1.308 177.608 176.519 -0.364 0.000 1.213 131 W CA 1.083 58.182 57.345 -0.411 0.000 1.274 131 W CB -0.575 28.582 29.460 -0.505 0.000 1.148 131 W HN 0.047 nan 8.180 nan 0.000 0.498 132 Y N 0.606 120.879 120.300 -0.045 0.000 2.509 132 Y HA -0.061 4.489 4.550 -0.001 0.000 0.293 132 Y C 2.482 178.280 175.900 -0.170 0.000 1.133 132 Y CA 1.054 59.066 58.100 -0.146 0.000 1.283 132 Y CB -0.816 37.683 38.460 0.064 0.000 1.001 132 Y HN -0.120 nan 8.280 nan 0.000 0.555 133 L N -0.442 120.785 121.223 0.006 0.000 2.509 133 L HA 0.040 4.380 4.340 -0.001 0.000 0.222 133 L C 0.409 177.221 176.870 -0.097 0.000 1.123 133 L CA 0.030 54.863 54.840 -0.012 0.000 0.856 133 L CB -0.192 41.897 42.059 0.051 0.000 0.985 133 L HN 0.097 nan 8.230 nan 0.000 0.456 134 L N 0.209 121.289 121.223 -0.238 0.000 2.461 134 L HA 0.026 4.365 4.340 -0.001 0.000 0.272 134 L C 0.168 176.881 176.870 -0.262 0.000 1.197 134 L CA -0.411 54.252 54.840 -0.294 0.000 0.836 134 L CB 0.163 41.888 42.059 -0.557 0.000 1.105 134 L HN 0.018 nan 8.230 nan 0.000 0.477 135 D N 0.745 121.037 120.400 -0.181 0.000 2.506 135 D HA -0.123 4.516 4.640 -0.001 0.000 0.234 135 D C 0.633 176.844 176.300 -0.149 0.000 1.143 135 D CA 0.194 54.126 54.000 -0.114 0.000 0.871 135 D CB 0.453 41.206 40.800 -0.078 0.000 1.190 135 D HN 0.353 nan 8.370 nan 0.000 0.459 136 F N 1.892 121.722 119.950 -0.201 0.000 2.126 136 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 136 F C 1.883 177.570 175.800 -0.189 0.000 1.096 136 F CA 1.918 59.796 58.000 -0.203 0.000 1.255 136 F CB -0.148 38.773 39.000 -0.131 0.000 0.997 136 F HN 0.433 nan 8.300 nan 0.000 0.479 137 D N -0.877 119.398 120.400 -0.208 0.000 2.123 137 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 137 D C 2.039 178.153 176.300 -0.309 0.000 0.992 137 D CA 2.087 55.922 54.000 -0.274 0.000 0.833 137 D CB -0.188 40.552 40.800 -0.100 0.000 0.954 137 D HN 0.325 nan 8.370 nan 0.000 0.455 138 T N -0.480 113.908 114.554 -0.277 0.000 2.777 138 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 138 T C 2.014 176.475 174.700 -0.397 0.000 1.040 138 T CA 0.900 62.836 62.100 -0.274 0.000 1.141 138 T CB -0.169 68.551 68.868 -0.247 0.000 0.868 138 T HN 0.161 nan 8.240 nan 0.000 0.444 139 R N 0.900 121.043 120.500 -0.597 0.000 2.081 139 R HA 0.009 4.348 4.340 -0.001 0.000 0.235 139 R C 2.628 178.663 176.300 -0.442 0.000 1.131 139 R CA 1.148 56.804 56.100 -0.741 0.000 0.960 139 R CB -0.142 29.565 30.300 -0.988 0.000 0.856 139 R HN 0.328 nan 8.270 nan 0.000 0.436 140 K N 0.608 120.642 120.400 -0.610 0.000 2.032 140 K HA -0.220 4.100 4.320 -0.001 0.000 0.209 140 K C 2.132 178.416 176.600 -0.527 0.000 1.048 140 K CA 1.546 57.421 56.287 -0.687 0.000 0.927 140 K CB -0.075 31.931 32.500 -0.824 0.000 0.712 140 K HN 0.240 nan 8.250 nan 0.000 0.441 141 E N 0.971 121.003 120.200 -0.279 0.000 2.077 141 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 141 E C 0.789 177.370 176.600 -0.032 0.000 0.989 141 E CA 0.629 56.979 56.400 -0.084 0.000 0.800 141 E CB 0.014 29.680 29.700 -0.058 0.000 0.746 141 E HN 0.164 nan 8.360 nan 0.000 0.452 145 E N 1.498 121.802 120.200 0.173 0.000 2.051 145 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 145 E C 1.806 178.473 176.600 0.112 0.000 0.991 145 E CA 1.809 58.279 56.400 0.117 0.000 0.799 145 E CB 0.141 29.902 29.700 0.103 0.000 0.748 145 E HN 0.540 nan 8.360 nan 0.000 0.449 146 H N 0.287 119.382 119.070 0.041 0.000 2.319 146 H HA -0.107 4.449 4.556 -0.001 0.000 0.299 146 H C 2.104 177.445 175.328 0.022 0.000 1.092 146 H CA 2.353 58.412 56.048 0.017 0.000 1.302 146 H CB -0.194 29.567 29.762 -0.003 0.000 1.373 146 H HN 0.176 nan 8.280 nan 0.000 0.497 147 I N 0.489 121.147 120.570 0.147 0.000 2.226 147 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 147 I C 1.819 177.933 176.117 -0.005 0.000 1.100 147 I CA 0.927 62.275 61.300 0.080 0.000 1.374 147 I CB -0.264 37.831 38.000 0.159 0.000 1.057 147 I HN 0.263 nan 8.210 nan 0.000 0.413 151 L N 0.391 121.594 121.223 -0.033 0.000 2.127 151 L HA -0.029 4.311 4.340 -0.001 0.000 0.211 151 L C 1.651 178.522 176.870 0.001 0.000 1.089 151 L CA 3.177 58.011 54.840 -0.010 0.000 0.757 151 L CB -1.902 40.148 42.059 -0.015 0.000 0.899 151 L HN 0.673 nan 8.230 nan 0.000 0.434 152 N N -2.267 116.432 118.700 -0.001 0.000 2.353 152 N HA 0.024 4.764 4.740 -0.001 0.000 0.185 152 N C 0.627 176.131 175.510 -0.010 0.000 1.098 152 N CA -0.127 52.917 53.050 -0.009 0.000 0.872 152 N CB -0.039 38.434 38.487 -0.022 0.000 0.970 152 N HN 0.771 nan 8.380 nan 0.000 0.467 153 H N 1.681 120.714 119.070 -0.061 0.000 2.646 153 H HA 0.081 4.636 4.556 -0.001 0.000 0.325 153 H C -1.521 173.779 175.328 -0.046 0.000 1.075 153 H CA -1.580 54.429 56.048 -0.064 0.000 1.421 153 H CB 1.401 31.109 29.762 -0.090 0.000 1.461 153 H HN 0.083 nan 8.280 nan 0.000 0.525 154 P HA -0.135 nan 4.420 nan 0.000 0.216 154 P C 0.659 178.009 177.300 0.084 0.000 1.150 154 P CA 1.009 64.071 63.100 -0.064 0.000 0.837 154 P CB 0.472 32.086 31.700 -0.143 0.000 0.786 155 D N -0.597 119.973 120.400 0.284 0.000 2.363 155 D HA -0.076 4.564 4.640 -0.001 0.000 0.226 155 D C 1.796 178.182 176.300 0.143 0.000 1.020 155 D CA 0.386 54.518 54.000 0.219 0.000 0.892 155 D CB -0.185 40.752 40.800 0.228 0.000 0.900 155 D HN 0.274 nan 8.370 nan 0.000 0.531 156 E N 1.193 121.481 120.200 0.148 0.000 2.274 156 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 156 E C 0.580 177.228 176.600 0.080 0.000 0.996 156 E CA 0.081 56.532 56.400 0.085 0.000 0.840 156 E CB 0.083 29.823 29.700 0.067 0.000 0.772 156 E HN 0.153 nan 8.360 nan 0.000 0.491 157 K N 0.131 120.575 120.400 0.073 0.000 2.392 157 K HA -0.184 4.136 4.320 -0.001 0.000 0.259 157 K C 0.661 177.302 176.600 0.068 0.000 1.141 157 K CA 0.945 57.268 56.287 0.060 0.000 1.208 157 K CB -0.489 32.044 32.500 0.054 0.000 0.786 157 K HN 0.270 nan 8.250 nan 0.000 0.498 158 G N 3.679 112.517 108.800 0.062 0.000 2.162 158 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 158 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 158 G C 0.211 175.159 174.900 0.080 0.000 0.976 158 G CA 0.271 45.412 45.100 0.069 0.000 0.655 158 G HN 0.621 nan 8.290 nan 0.000 0.533 159 I N 0.983 121.602 120.570 0.082 0.000 2.474 159 I HA 0.331 4.501 4.170 -0.001 0.000 0.287 159 I C 0.936 177.094 176.117 0.068 0.000 1.048 159 I CA -0.371 60.981 61.300 0.087 0.000 1.383 159 I CB 0.707 38.778 38.000 0.119 0.000 1.412 159 I HN 0.006 nan 8.210 nan 0.000 0.531 160 R N 4.671 125.206 120.500 0.060 0.000 2.310 160 R HA 0.396 4.735 4.340 -0.001 0.000 0.324 160 R C -0.658 175.529 176.300 -0.187 0.000 0.955 160 R CA -0.490 55.591 56.100 -0.032 0.000 0.830 160 R CB 1.680 32.026 30.300 0.076 0.000 1.154 160 R HN 0.733 nan 8.270 nan 0.000 0.458 161 S N 2.511 118.031 115.700 -0.300 0.000 2.501 161 S HA 0.608 5.078 4.470 -0.001 0.000 0.301 161 S C -0.990 173.293 174.600 -0.528 0.000 1.096 161 S CA -0.715 57.283 58.200 -0.336 0.000 1.063 161 S CB 1.061 64.287 63.200 0.044 0.000 1.042 161 S HN 0.503 nan 8.310 nan 0.000 0.494 162 Y N 0.378 120.601 120.300 -0.130 0.000 2.346 162 Y HA 0.448 4.998 4.550 -0.001 0.000 0.332 162 Y C 0.280 176.149 175.900 -0.051 0.000 0.985 162 Y CA -0.784 57.383 58.100 0.112 0.000 1.112 162 Y CB 2.172 40.819 38.460 0.311 0.000 1.170 162 Y HN 0.659 nan 8.280 nan 0.000 0.447 163 T N 2.805 117.483 114.554 0.206 0.000 2.799 163 T HA 0.544 4.893 4.350 -0.001 0.000 0.286 163 T C 0.011 174.852 174.700 0.235 0.000 0.973 163 T CA -0.596 61.579 62.100 0.124 0.000 1.035 163 T CB 0.797 69.726 68.868 0.102 0.000 0.932 163 T HN 0.707 nan 8.240 nan 0.000 0.469 164 T N 0.738 115.389 114.554 0.162 0.000 2.906 164 T HA 0.718 5.068 4.350 -0.001 0.000 0.295 164 T C -1.112 173.733 174.700 0.242 0.000 1.061 164 T CA -0.987 61.169 62.100 0.092 0.000 1.000 164 T CB 1.172 69.910 68.868 -0.218 0.000 1.103 164 T HN 0.575 nan 8.240 nan 0.000 0.486 165 Y N 0.076 120.445 120.300 0.116 0.000 2.468 165 Y HA 0.757 5.307 4.550 -0.001 0.000 0.342 165 Y C 0.259 176.105 175.900 -0.091 0.000 1.021 165 Y CA -0.947 57.155 58.100 0.003 0.000 1.079 165 Y CB 2.093 40.666 38.460 0.189 0.000 1.226 165 Y HN 0.755 nan 8.280 nan 0.000 0.460 166 S N 0.984 116.591 115.700 -0.154 0.000 3.073 166 S HA 0.321 4.791 4.470 -0.001 0.000 0.252 166 S C -0.892 173.641 174.600 -0.113 0.000 0.953 166 S CA -0.579 57.553 58.200 -0.112 0.000 1.105 166 S CB -1.077 62.044 63.200 -0.132 0.000 1.070 166 S HN 0.481 nan 8.310 nan 0.000 0.574 167 F N 2.974 122.917 119.950 -0.011 0.000 2.604 167 F HA 0.391 4.918 4.527 -0.001 0.000 0.393 167 F C 1.846 177.640 175.800 -0.009 0.000 1.043 167 F CA 1.714 59.679 58.000 -0.059 0.000 1.227 167 F CB -0.184 38.762 39.000 -0.090 0.000 1.016 167 F HN 0.514 nan 8.300 nan 0.000 0.556 168 G N 3.103 111.983 108.800 0.133 0.000 2.184 168 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.264 168 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.264 168 G C 0.651 175.587 174.900 0.059 0.000 0.975 168 G CA 0.526 45.680 45.100 0.090 0.000 0.642 168 G HN 0.950 nan 8.290 nan 0.000 0.536 169 I N -3.241 117.356 120.570 0.044 0.000 4.338 169 I HA 0.666 4.836 4.170 -0.001 0.000 0.329 169 I C 0.658 176.772 176.117 -0.005 0.000 1.378 169 I CA 0.171 61.489 61.300 0.029 0.000 1.170 169 I CB 0.811 38.843 38.000 0.055 0.000 1.206 169 I HN 0.612 nan 8.210 nan 0.000 0.432 170 G N 0.370 109.156 108.800 -0.024 0.000 2.550 170 G HA2 0.206 4.166 3.960 -0.001 0.000 0.293 170 G HA3 0.206 4.166 3.960 -0.001 0.000 0.293 170 G C -1.226 173.647 174.900 -0.045 0.000 1.402 170 G CA -0.281 44.791 45.100 -0.045 0.000 0.784 170 G HN -0.081 nan 8.290 nan 0.000 0.482 171 D N 0.223 120.598 120.400 -0.042 0.000 2.363 171 D HA 0.095 4.735 4.640 -0.001 0.000 0.226 171 D C 1.009 177.303 176.300 -0.011 0.000 1.020 171 D CA 0.799 54.788 54.000 -0.018 0.000 0.892 171 D CB 0.429 41.224 40.800 -0.008 0.000 0.900 171 D HN 0.487 nan 8.370 nan 0.000 0.531 172 Q N -0.583 119.192 119.800 -0.042 0.000 2.484 172 Q HA 0.316 4.655 4.340 -0.001 0.000 0.285 172 Q C 0.193 176.059 176.000 -0.222 0.000 1.097 172 Q CA -0.545 55.224 55.803 -0.058 0.000 0.802 172 Q CB 1.430 30.180 28.738 0.020 0.000 1.444 172 Q HN -0.129 nan 8.270 nan 0.000 0.429 173 E N 0.164 120.156 120.200 -0.346 0.000 2.122 173 E HA 0.140 4.490 4.350 -0.001 0.000 0.190 173 E C -0.444 175.436 176.600 -1.200 0.000 0.977 173 E CA 0.947 56.759 56.400 -0.981 0.000 0.820 173 E CB 0.269 29.377 29.700 -0.986 0.000 0.770 173 E HN 0.392 nan 8.360 nan 0.000 0.462 174 F N -0.591 119.232 119.950 -0.212 0.000 2.599 174 F HA 0.382 4.909 4.527 -0.001 0.000 0.311 174 F C -0.605 175.141 175.800 -0.090 0.000 1.076 174 F CA -1.158 56.771 58.000 -0.118 0.000 0.937 174 F CB 1.712 40.675 39.000 -0.062 0.000 1.282 174 F HN -0.408 nan 8.300 nan 0.000 0.460 175 V N 2.943 122.910 119.914 0.088 0.000 2.443 175 V HA 0.567 4.687 4.120 -0.001 0.000 0.293 175 V C -0.817 175.184 176.094 -0.155 0.000 1.021 175 V CA -0.933 61.346 62.300 -0.036 0.000 0.848 175 V CB 1.693 33.498 31.823 -0.029 0.000 0.998 175 V HN 0.622 nan 8.190 nan 0.000 0.424 176 V N 4.382 124.079 119.914 -0.361 0.000 2.427 176 V HA 0.746 4.866 4.120 -0.001 0.000 0.286 176 V C -0.578 175.059 176.094 -0.762 0.000 1.034 176 V CA -0.568 61.420 62.300 -0.520 0.000 0.893 176 V CB 1.464 32.992 31.823 -0.492 0.000 0.982 176 V HN 0.645 nan 8.190 nan 0.000 0.452 177 L N 5.354 126.102 121.223 -0.791 0.000 2.365 177 L HA 0.685 5.025 4.340 -0.001 0.000 0.273 177 L C -1.331 174.953 176.870 -0.978 0.000 1.000 177 L CA -0.533 53.816 54.840 -0.818 0.000 0.819 177 L CB 2.159 43.926 42.059 -0.488 0.000 1.284 177 L HN 0.671 nan 8.230 nan 0.000 0.418 178 Y N 0.228 120.172 120.300 -0.594 0.000 2.421 178 Y HA 0.346 4.896 4.550 -0.001 0.000 0.339 178 Y C -0.319 175.369 175.900 -0.353 0.000 0.996 178 Y CA -0.844 56.975 58.100 -0.469 0.000 1.046 178 Y CB 1.977 39.929 38.460 -0.848 0.000 1.226 178 Y HN 0.473 nan 8.280 nan 0.000 0.445 179 E N 5.069 125.323 120.200 0.090 0.000 2.200 179 E HA 0.536 4.885 4.350 -0.001 0.000 0.283 179 E C -0.769 175.876 176.600 0.074 0.000 1.015 179 E CA -0.581 55.920 56.400 0.168 0.000 0.819 179 E CB 1.484 31.374 29.700 0.317 0.000 1.081 179 E HN 0.594 nan 8.360 nan 0.000 0.397 180 I N 0.284 120.890 120.570 0.060 0.000 2.608 180 I HA 0.449 4.619 4.170 -0.001 0.000 0.295 180 I C -2.313 173.919 176.117 0.192 0.000 1.049 180 I CA -2.752 58.581 61.300 0.055 0.000 1.063 180 I CB 2.581 40.519 38.000 -0.103 0.000 1.248 180 I HN 0.231 nan 8.210 nan 0.000 0.424 181 P HA 0.110 nan 4.420 nan 0.000 0.235 181 P C -0.411 177.069 177.300 0.300 0.000 1.177 181 P CA 0.850 64.082 63.100 0.220 0.000 0.785 181 P CB 0.268 32.050 31.700 0.136 0.000 0.885 182 D N -1.457 119.046 120.400 0.171 0.000 2.891 182 D HA 0.251 4.891 4.640 -0.001 0.000 0.224 182 D C 1.000 177.239 176.300 -0.101 0.000 1.321 182 D CA -0.509 53.509 54.000 0.030 0.000 0.929 182 D CB 1.133 41.963 40.800 0.049 0.000 1.551 182 D HN -0.306 nan 8.370 nan 0.000 0.574 183 I N 2.467 122.828 120.570 -0.348 0.000 2.142 183 I HA -0.163 4.007 4.170 -0.001 0.000 0.240 183 I C 2.373 178.416 176.117 -0.123 0.000 1.078 183 I CA 1.322 62.432 61.300 -0.317 0.000 1.343 183 I CB -0.186 37.480 38.000 -0.556 0.000 1.046 183 I HN 0.543 nan 8.210 nan 0.000 0.405 184 A N 0.668 123.407 122.820 -0.135 0.000 1.933 184 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 184 A C 2.534 180.072 177.584 -0.077 0.000 1.175 184 A CA 1.776 53.751 52.037 -0.103 0.000 0.628 184 A CB -0.829 18.119 19.000 -0.087 0.000 0.814 184 A HN 0.438 nan 8.150 nan 0.000 0.444 185 A N -0.832 121.969 122.820 -0.032 0.000 1.877 185 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 185 A C 2.135 179.702 177.584 -0.028 0.000 1.186 185 A CA 1.455 53.489 52.037 -0.006 0.000 0.620 185 A CB -1.080 17.944 19.000 0.039 0.000 0.822 185 A HN 0.900 nan 8.150 nan 0.000 0.443 186 W N 0.811 122.008 121.300 -0.172 0.000 2.338 186 W HA -0.199 4.461 4.660 -0.000 0.000 0.304 186 W C 2.285 178.651 176.519 -0.257 0.000 1.212 186 W CA 2.050 59.258 57.345 -0.228 0.000 1.264 186 W CB -0.425 28.895 29.460 -0.234 0.000 1.142 186 W HN 0.399 nan 8.180 nan 0.000 0.512 187 S N 0.676 116.142 115.700 -0.390 0.000 2.382 187 S HA -0.158 4.312 4.470 -0.001 0.000 0.228 187 S C 1.935 176.260 174.600 -0.460 0.000 1.027 187 S CA 1.335 59.236 58.200 -0.499 0.000 0.991 187 S CB -0.277 62.761 63.200 -0.270 0.000 0.823 187 S HN 0.324 nan 8.310 nan 0.000 0.469 188 R N 0.166 120.466 120.500 -0.333 0.000 2.075 188 R HA -0.020 4.320 4.340 -0.001 0.000 0.232 188 R C 2.254 178.260 176.300 -0.490 0.000 1.126 188 R CA 1.484 57.418 56.100 -0.277 0.000 0.963 188 R CB -0.671 29.566 30.300 -0.104 0.000 0.858 188 R HN 0.325 nan 8.270 nan 0.000 0.435 189 V N 0.709 120.203 119.914 -0.700 0.000 2.287 189 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 189 V C 2.186 177.837 176.094 -0.739 0.000 1.053 189 V CA 2.260 63.997 62.300 -0.938 0.000 1.027 189 V CB -0.619 30.804 31.823 -0.667 0.000 0.646 189 V HN 0.402 nan 8.190 nan 0.000 0.447 190 T N -0.725 113.310 114.554 -0.866 0.000 2.746 190 T HA -0.235 4.115 4.350 -0.001 0.000 0.267 190 T C 1.866 176.284 174.700 -0.471 0.000 1.039 190 T CA 1.751 63.386 62.100 -0.775 0.000 1.142 190 T CB -0.212 68.046 68.868 -1.016 0.000 0.866 190 T HN 0.641 nan 8.240 nan 0.000 0.444 191 E N 0.812 120.764 120.200 -0.414 0.000 2.051 191 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 191 E C 2.227 178.704 176.600 -0.205 0.000 0.991 191 E CA 1.313 57.553 56.400 -0.267 0.000 0.799 191 E CB -0.046 29.523 29.700 -0.218 0.000 0.748 191 E HN 0.155 nan 8.360 nan 0.000 0.449 192 K N 0.934 121.206 120.400 -0.213 0.000 2.032 192 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 192 K C 2.020 178.540 176.600 -0.133 0.000 1.048 192 K CA 1.372 57.587 56.287 -0.119 0.000 0.927 192 K CB -0.541 31.943 32.500 -0.027 0.000 0.712 192 K HN 0.216 nan 8.250 nan 0.000 0.441 193 L N 0.698 121.799 121.223 -0.204 0.000 2.450 193 L HA -0.074 4.266 4.340 -0.001 0.000 0.224 193 L C 2.030 178.848 176.870 -0.087 0.000 1.149 193 L CA 0.437 55.181 54.840 -0.160 0.000 0.816 193 L CB -0.309 41.620 42.059 -0.217 0.000 0.932 193 L HN 0.121 nan 8.230 nan 0.000 0.449 194 R N 0.494 120.926 120.500 -0.112 0.000 2.241 194 R HA -0.146 4.194 4.340 -0.001 0.000 0.224 194 R C 1.529 177.798 176.300 -0.053 0.000 1.101 194 R CA 0.879 56.929 56.100 -0.083 0.000 0.995 194 R CB -0.370 29.867 30.300 -0.105 0.000 0.870 194 R HN 0.549 nan 8.270 nan 0.000 0.463 195 E N 0.271 120.443 120.200 -0.047 0.000 2.481 195 E HA 0.093 4.443 4.350 -0.001 0.000 0.195 195 E C 0.185 176.785 176.600 0.000 0.000 1.047 195 E CA -0.051 56.333 56.400 -0.027 0.000 0.867 195 E CB 0.279 29.961 29.700 -0.030 0.000 0.858 195 E HN 0.178 nan 8.360 nan 0.000 0.513 196 A N 1.070 123.902 122.820 0.019 0.000 2.388 196 A HA 0.163 4.482 4.320 -0.001 0.000 0.257 196 A C 0.824 178.463 177.584 0.092 0.000 1.095 196 A CA -0.277 51.802 52.037 0.070 0.000 0.791 196 A CB 0.491 19.572 19.000 0.134 0.000 1.029 196 A HN 0.120 nan 8.150 nan 0.000 0.489 197 R N 1.977 122.554 120.500 0.129 0.000 2.159 197 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 197 R C 2.233 178.728 176.300 0.325 0.000 1.131 197 R CA 1.299 57.518 56.100 0.198 0.000 0.982 197 R CB -0.336 30.121 30.300 0.262 0.000 0.868 197 R HN 0.860 nan 8.270 nan 0.000 0.453 198 A N 1.440 124.405 122.820 0.241 0.000 1.958 198 A HA -0.227 4.093 4.320 -0.001 0.000 0.221 198 A C 1.845 179.507 177.584 0.130 0.000 1.178 198 A CA 1.392 53.516 52.037 0.144 0.000 0.642 198 A CB -0.363 18.582 19.000 -0.092 0.000 0.816 198 A HN 0.149 nan 8.150 nan 0.000 0.453 199 R N 0.082 120.621 120.500 0.065 0.000 2.170 199 R HA -0.122 4.218 4.340 -0.001 0.000 0.242 199 R C 1.734 178.003 176.300 -0.052 0.000 1.145 199 R CA 1.472 57.567 56.100 -0.008 0.000 0.984 199 R CB -0.587 29.696 30.300 -0.028 0.000 0.869 199 R HN 0.657 nan 8.270 nan 0.000 0.455 200 K N -0.900 119.431 120.400 -0.115 0.000 2.280 200 K HA -0.116 4.204 4.320 -0.001 0.000 0.202 200 K C 1.415 177.728 176.600 -0.479 0.000 1.047 200 K CA 0.904 56.921 56.287 -0.450 0.000 0.942 200 K CB 0.078 32.019 32.500 -0.933 0.000 0.739 200 K HN 0.345 nan 8.250 nan 0.000 0.457 201 W N 0.514 121.774 121.300 -0.066 0.000 3.008 201 W HA 0.296 4.956 4.660 -0.001 0.000 0.355 201 W C 0.147 176.585 176.519 -0.135 0.000 1.095 201 W CA -0.482 56.825 57.345 -0.064 0.000 1.738 201 W CB 0.346 29.785 29.460 -0.035 0.000 1.091 201 W HN -0.124 nan 8.180 nan 0.000 0.574 202 I N 2.332 122.919 120.570 0.029 0.000 2.365 202 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 202 I C 0.326 176.450 176.117 0.012 0.000 1.004 202 I CA -0.354 60.937 61.300 -0.016 0.000 1.311 202 I CB 0.794 38.757 38.000 -0.061 0.000 1.401 202 I HN -0.225 nan 8.210 nan 0.000 0.491 203 I N 1.800 122.397 120.570 0.045 0.000 3.264 203 I HA 0.642 4.812 4.170 -0.001 0.000 0.315 203 I C 0.333 176.486 176.117 0.060 0.000 1.154 203 I CA -1.198 60.129 61.300 0.044 0.000 0.962 203 I CB 1.654 39.690 38.000 0.060 0.000 1.265 203 I HN 0.554 nan 8.210 nan 0.000 0.463 204 K N 0.978 121.405 120.400 0.045 0.000 3.125 204 K HA -0.188 4.132 4.320 -0.001 0.000 0.268 204 K C -0.202 176.444 176.600 0.077 0.000 1.078 204 K CA 1.834 58.156 56.287 0.058 0.000 0.775 204 K CB -2.976 29.569 32.500 0.076 0.000 1.253 204 K HN 0.855 nan 8.250 nan 0.000 0.486 205 E N 1.132 121.355 120.200 0.038 0.000 2.122 205 E HA 0.307 4.656 4.350 -0.001 0.000 0.288 205 E C 0.291 176.862 176.600 -0.050 0.000 1.260 205 E CA 0.319 56.736 56.400 0.029 0.000 1.344 205 E CB 0.327 29.960 29.700 -0.111 0.000 1.337 205 E HN 0.764 nan 8.360 nan 0.000 0.484 206 T N -1.359 113.204 114.554 0.016 0.000 2.982 206 T HA 0.432 4.781 4.350 -0.001 0.000 0.321 206 T C -2.857 171.865 174.700 0.035 0.000 1.229 206 T CA -2.009 60.085 62.100 -0.010 0.000 1.044 206 T CB 1.890 70.750 68.868 -0.013 0.000 1.184 206 T HN -0.090 nan 8.240 nan 0.000 0.477 207 P HA 0.484 nan 4.420 nan 0.000 0.278 207 P C -0.604 176.621 177.300 -0.125 0.000 1.238 207 P CA -0.690 62.361 63.100 -0.082 0.000 0.794 207 P CB 0.893 32.532 31.700 -0.102 0.000 0.955 208 I N 2.888 123.389 120.570 -0.116 0.000 2.312 208 I HA 0.208 4.378 4.170 -0.001 0.000 0.291 208 I C 0.501 176.555 176.117 -0.104 0.000 1.031 208 I CA -0.618 60.622 61.300 -0.100 0.000 1.293 208 I CB 0.456 38.347 38.000 -0.182 0.000 1.403 208 I HN 0.112 nan 8.210 nan 0.000 0.484 209 L N 7.249 128.390 121.223 -0.137 0.000 2.292 209 L HA 0.438 4.777 4.340 -0.001 0.000 0.284 209 L C -0.533 176.271 176.870 -0.110 0.000 1.065 209 L CA -0.615 54.148 54.840 -0.128 0.000 0.806 209 L CB 1.427 43.379 42.059 -0.178 0.000 1.175 209 L HN 0.432 nan 8.230 nan 0.000 0.431 210 L N 3.128 124.337 121.223 -0.023 0.000 2.376 210 L HA 0.839 5.179 4.340 -0.001 0.000 0.275 210 L C -0.195 176.792 176.870 0.195 0.000 0.987 210 L CA 0.154 54.990 54.840 -0.006 0.000 0.828 210 L CB 1.711 43.721 42.059 -0.082 0.000 1.249 210 L HN 0.527 nan 8.230 nan 0.000 0.409 211 G N 3.113 112.031 108.800 0.197 0.000 2.533 211 G HA2 0.658 4.617 3.960 -0.001 0.000 0.304 211 G HA3 0.658 4.617 3.960 -0.001 0.000 0.304 211 G C -1.730 173.453 174.900 0.472 0.000 1.263 211 G CA -0.891 44.399 45.100 0.315 0.000 0.964 211 G HN 0.646 nan 8.290 nan 0.000 0.479 212 R N 0.978 121.731 120.500 0.421 0.000 2.393 212 R HA 0.508 4.847 4.340 -0.001 0.000 0.315 212 R C -0.567 175.819 176.300 0.142 0.000 0.952 212 R CA -0.857 55.399 56.100 0.259 0.000 0.842 212 R CB 1.005 31.372 30.300 0.112 0.000 1.163 212 R HN 0.460 nan 8.270 nan 0.000 0.450 213 L N 4.309 125.575 121.223 0.071 0.000 2.559 213 L HA 0.283 4.623 4.340 -0.001 0.000 0.282 213 L C -0.795 175.917 176.870 -0.264 0.000 1.232 213 L CA 0.863 55.551 54.840 -0.252 0.000 0.885 213 L CB 0.782 42.705 42.059 -0.227 0.000 1.131 213 L HN 0.526 nan 8.230 nan 0.000 0.498 214 V N 4.915 124.636 119.914 -0.320 0.000 2.888 214 V HA 0.357 4.477 4.120 -0.001 0.000 0.309 214 V C -0.957 175.065 176.094 -0.120 0.000 1.114 214 V CA -0.872 61.329 62.300 -0.165 0.000 0.940 214 V CB 2.242 33.995 31.823 -0.116 0.000 1.021 214 V HN 0.931 nan 8.190 nan 0.000 0.426 215 D N 4.096 124.485 120.400 -0.018 0.000 2.389 215 D HA 0.478 5.118 4.640 -0.001 0.000 0.247 215 D C 1.172 177.500 176.300 0.047 0.000 1.128 215 D CA 0.780 54.787 54.000 0.011 0.000 0.884 215 D CB 2.034 42.855 40.800 0.035 0.000 1.194 215 D HN 0.774 nan 8.370 nan 0.000 0.441 216 A N 3.187 126.049 122.820 0.070 0.000 1.948 216 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 216 A C 2.054 179.691 177.584 0.088 0.000 1.177 216 A CA 1.893 53.999 52.037 0.115 0.000 0.636 216 A CB -1.068 18.037 19.000 0.175 0.000 0.815 216 A HN 0.686 nan 8.150 nan 0.000 0.449 217 G N -1.458 107.382 108.800 0.066 0.000 2.679 217 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.212 217 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.212 217 G C 0.782 175.690 174.900 0.015 0.000 1.137 217 G CA 1.046 46.169 45.100 0.038 0.000 0.787 217 G HN 0.484 nan 8.290 nan 0.000 0.534 218 D N -0.370 120.052 120.400 0.038 0.000 2.423 218 D HA 0.065 4.705 4.640 -0.001 0.000 0.208 218 D C 2.036 178.370 176.300 0.057 0.000 1.068 218 D CA -0.413 53.586 54.000 -0.001 0.000 0.860 218 D CB 0.321 41.187 40.800 0.110 0.000 0.992 218 D HN 0.209 nan 8.370 nan 0.000 0.504 219 I N 1.834 122.485 120.570 0.136 0.000 2.286 219 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 219 I C 2.059 178.234 176.117 0.097 0.000 1.115 219 I CA 0.818 62.226 61.300 0.179 0.000 1.392 219 I CB -0.444 37.617 38.000 0.101 0.000 1.065 219 I HN -0.086 nan 8.210 nan 0.000 0.418 220 A N 0.088 122.925 122.820 0.029 0.000 1.902 220 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 220 A C 2.454 180.012 177.584 -0.044 0.000 1.181 220 A CA 1.652 53.686 52.037 -0.005 0.000 0.623 220 A CB -1.656 17.341 19.000 -0.005 0.000 0.818 220 A HN 0.479 nan 8.150 nan 0.000 0.443 221 G N -1.396 107.336 108.800 -0.114 0.000 2.422 221 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.218 221 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.218 221 G C 1.308 176.084 174.900 -0.208 0.000 1.146 221 G CA 1.098 46.072 45.100 -0.210 0.000 0.769 221 G HN 0.412 nan 8.290 nan 0.000 0.547 222 F N 0.490 120.415 119.950 -0.041 0.000 2.163 222 F HA 0.203 4.730 4.527 -0.001 0.000 0.297 222 F C 2.573 178.335 175.800 -0.062 0.000 1.094 222 F CA 0.572 58.542 58.000 -0.050 0.000 1.290 222 F CB -0.306 38.661 39.000 -0.056 0.000 1.017 222 F HN 0.018 nan 8.300 nan 0.000 0.483 223 L N -1.091 120.198 121.223 0.109 0.000 2.179 223 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 223 L C 0.764 177.597 176.870 -0.062 0.000 1.096 223 L CA 0.610 55.455 54.840 0.008 0.000 0.779 223 L CB -0.322 41.720 42.059 -0.028 0.000 0.922 223 L HN 0.016 nan 8.230 nan 0.000 0.443 224 L N 0.000 121.181 121.223 -0.070 0.000 2.949 224 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 224 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 224 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502