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 2dg6_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLADLSKRSG VSTATIKYYL REGLLPPGXX XXXXXXXYDE DHLRRLRLVR DATA SEQUENCE ALIQVGKVPV ATAREVLGHV DDDSLGRTVR LGAALWALPQ DAEPDEADPA DATA SEQUENCE VAAARVEVDR LLELLGWETS RELAPLSPVH RSLVVAVAAL RRLDYPWDAE DATA SEQUENCE LXAPYGELXX EVARRDLDFX ETHASEAEKV EXAVAAAVLF QPVLRALHRL DATA SEQUENCE AQEEESARRY GIELE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.410 176.300 0.184 0.000 0.893 2 R CA 0.000 56.140 56.100 0.066 0.000 0.921 2 R CB 0.000 30.318 30.300 0.030 0.000 0.687 3 L N 0.762 122.089 121.223 0.173 0.000 2.017 3 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 3 L C 2.460 179.401 176.870 0.119 0.000 1.073 3 L CA 2.656 57.637 54.840 0.235 0.000 0.745 3 L CB -1.493 40.667 42.059 0.169 0.000 0.894 3 L HN 0.872 nan 8.230 nan 0.000 0.432 4 A N 0.169 123.035 122.820 0.076 0.000 1.883 4 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 4 A C 1.988 179.600 177.584 0.045 0.000 1.186 4 A CA 2.005 54.071 52.037 0.048 0.000 0.624 4 A CB -0.613 18.407 19.000 0.034 0.000 0.822 4 A HN 0.450 nan 8.150 nan 0.000 0.444 5 D N -0.468 119.963 120.400 0.052 0.000 2.123 5 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 5 D C 1.872 178.197 176.300 0.042 0.000 0.992 5 D CA 1.517 55.544 54.000 0.045 0.000 0.833 5 D CB -0.364 40.466 40.800 0.049 0.000 0.954 5 D HN 0.355 nan 8.370 nan 0.000 0.455 6 L N 0.917 122.171 121.223 0.051 0.000 2.017 6 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 6 L C 2.414 179.287 176.870 0.005 0.000 1.073 6 L CA 1.630 56.475 54.840 0.009 0.000 0.745 6 L CB -0.851 41.172 42.059 -0.061 0.000 0.894 6 L HN -0.119 nan 8.230 nan 0.000 0.432 7 S N -0.935 114.775 115.700 0.017 0.000 2.345 7 S HA -0.250 4.220 4.470 -0.001 0.000 0.220 7 S C 2.210 176.823 174.600 0.022 0.000 1.031 7 S CA 1.654 59.865 58.200 0.019 0.000 0.996 7 S CB -0.315 62.898 63.200 0.021 0.000 0.882 7 S HN 0.507 nan 8.310 nan 0.000 0.445 8 K N 0.280 120.694 120.400 0.024 0.000 2.097 8 K HA 0.006 4.326 4.320 -0.001 0.000 0.206 8 K C 2.446 179.060 176.600 0.024 0.000 1.049 8 K CA 0.976 57.277 56.287 0.023 0.000 0.933 8 K CB -0.086 32.427 32.500 0.022 0.000 0.717 8 K HN 0.248 nan 8.250 nan 0.000 0.442 9 R N -0.118 120.397 120.500 0.025 0.000 2.153 9 R HA -0.037 4.303 4.340 -0.001 0.000 0.218 9 R C 2.314 178.630 176.300 0.028 0.000 1.072 9 R CA 1.459 57.575 56.100 0.026 0.000 0.990 9 R CB 0.033 30.347 30.300 0.024 0.000 0.889 9 R HN 0.305 nan 8.270 nan 0.000 0.452 10 S N -1.308 114.408 115.700 0.026 0.000 2.503 10 S HA 0.089 4.558 4.470 -0.001 0.000 0.217 10 S C 1.471 176.094 174.600 0.039 0.000 0.999 10 S CA 0.513 58.732 58.200 0.032 0.000 0.914 10 S CB 0.695 63.914 63.200 0.032 0.000 0.782 10 S HN 0.431 nan 8.310 nan 0.000 0.520 11 G N 0.576 109.396 108.800 0.034 0.000 2.155 11 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 11 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 11 G C 0.008 174.929 174.900 0.036 0.000 0.983 11 G CA 0.234 45.353 45.100 0.033 0.000 0.676 11 G HN 0.737 nan 8.290 nan 0.000 0.528 12 V N 2.140 122.080 119.914 0.043 0.000 2.370 12 V HA 0.567 4.687 4.120 -0.001 0.000 0.279 12 V C 1.183 177.290 176.094 0.021 0.000 1.029 12 V CA -0.198 62.132 62.300 0.051 0.000 0.870 12 V CB 1.409 33.294 31.823 0.103 0.000 0.984 12 V HN 0.935 nan 8.190 nan 0.000 0.451 13 S N 2.623 118.322 115.700 -0.001 0.000 2.561 13 S HA -0.106 4.364 4.470 -0.001 0.000 0.294 13 S C 1.414 176.003 174.600 -0.019 0.000 1.294 13 S CA 0.604 58.794 58.200 -0.017 0.000 1.055 13 S CB 0.550 63.727 63.200 -0.038 0.000 0.819 13 S HN 0.931 nan 8.310 nan 0.000 0.503 14 T N 1.400 115.949 114.554 -0.008 0.000 3.025 14 T HA -0.007 4.343 4.350 -0.001 0.000 0.270 14 T C 1.551 176.247 174.700 -0.007 0.000 1.126 14 T CA 1.273 63.375 62.100 0.002 0.000 1.105 14 T CB -0.766 68.110 68.868 0.014 0.000 0.884 14 T HN 0.806 nan 8.240 nan 0.000 0.522 15 A N 0.305 123.106 122.820 -0.031 0.000 1.871 15 A HA 0.124 4.444 4.320 -0.001 0.000 0.211 15 A C 2.527 180.066 177.584 -0.075 0.000 1.207 15 A CA 1.498 53.510 52.037 -0.042 0.000 0.620 15 A CB -0.989 17.978 19.000 -0.056 0.000 0.860 15 A HN 0.503 nan 8.150 nan 0.000 0.450 16 T N 0.868 115.335 114.554 -0.146 0.000 2.778 16 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 16 T C 1.729 176.202 174.700 -0.378 0.000 1.050 16 T CA 1.592 63.505 62.100 -0.312 0.000 1.137 16 T CB -0.482 68.183 68.868 -0.338 0.000 0.860 16 T HN 0.392 nan 8.240 nan 0.000 0.468 17 I N 0.762 121.250 120.570 -0.137 0.000 2.163 17 I HA -0.155 4.015 4.170 -0.001 0.000 0.240 17 I C 2.592 178.724 176.117 0.026 0.000 1.081 17 I CA 1.148 62.446 61.300 -0.003 0.000 1.353 17 I CB -0.294 37.714 38.000 0.012 0.000 1.054 17 I HN 0.119 nan 8.210 nan 0.000 0.407 18 K N 1.033 121.448 120.400 0.025 0.000 2.152 18 K HA -0.271 4.048 4.320 -0.001 0.000 0.206 18 K C 2.094 178.732 176.600 0.062 0.000 1.048 18 K CA 1.726 58.046 56.287 0.054 0.000 0.933 18 K CB -0.832 31.698 32.500 0.050 0.000 0.721 18 K HN 0.432 nan 8.250 nan 0.000 0.447 19 Y N -0.544 119.690 120.300 -0.111 0.000 2.200 19 Y HA -0.229 4.321 4.550 -0.001 0.000 0.290 19 Y C 1.390 177.283 175.900 -0.013 0.000 1.137 19 Y CA 1.640 59.671 58.100 -0.115 0.000 1.163 19 Y CB -0.203 38.114 38.460 -0.238 0.000 0.988 19 Y HN 0.053 nan 8.280 nan 0.000 0.518 20 Y N -0.192 120.065 120.300 -0.072 0.000 2.293 20 Y HA -0.216 4.333 4.550 -0.001 0.000 0.291 20 Y C 2.388 178.205 175.900 -0.137 0.000 1.137 20 Y CA 0.471 58.468 58.100 -0.172 0.000 1.202 20 Y CB -0.827 37.614 38.460 -0.031 0.000 0.990 20 Y HN 0.202 nan 8.280 nan 0.000 0.537 21 L N 0.421 121.699 121.223 0.091 0.000 1.994 21 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 21 L C 2.411 179.287 176.870 0.011 0.000 1.071 21 L CA 2.209 57.087 54.840 0.063 0.000 0.745 21 L CB -1.183 40.927 42.059 0.086 0.000 0.892 21 L HN 0.348 nan 8.230 nan 0.000 0.431 22 R N -0.914 119.573 120.500 -0.022 0.000 2.236 22 R HA -0.050 4.290 4.340 -0.001 0.000 0.208 22 R C 1.471 177.715 176.300 -0.093 0.000 1.036 22 R CA 0.571 56.647 56.100 -0.040 0.000 1.001 22 R CB -0.248 30.040 30.300 -0.020 0.000 0.896 22 R HN 0.210 nan 8.270 nan 0.000 0.464 23 E N 0.561 120.653 120.200 -0.181 0.000 2.435 23 E HA 0.019 4.369 4.350 -0.001 0.000 0.195 23 E C 1.129 177.661 176.600 -0.114 0.000 1.029 23 E CA 0.879 57.149 56.400 -0.216 0.000 0.865 23 E CB 0.549 29.991 29.700 -0.430 0.000 0.833 23 E HN 0.675 nan 8.360 nan 0.000 0.510 24 G N 0.630 109.386 108.800 -0.073 0.000 2.199 24 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.254 24 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.254 24 G C 0.974 175.839 174.900 -0.058 0.000 0.982 24 G CA 0.525 45.593 45.100 -0.052 0.000 0.632 24 G HN 0.253 nan 8.290 nan 0.000 0.529 25 L N -0.547 120.633 121.223 -0.072 0.000 2.141 25 L HA 0.381 4.720 4.340 -0.001 0.000 0.209 25 L C 1.285 178.098 176.870 -0.096 0.000 1.094 25 L CA 1.437 56.210 54.840 -0.111 0.000 0.763 25 L CB -0.302 41.638 42.059 -0.200 0.000 0.908 25 L HN 0.449 nan 8.230 nan 0.000 0.437 26 L N -0.019 121.185 121.223 -0.032 0.000 2.349 26 L HA 0.553 4.893 4.340 -0.001 0.000 0.278 26 L C -2.473 174.421 176.870 0.040 0.000 0.996 26 L CA -1.943 52.897 54.840 -0.002 0.000 0.825 26 L CB 1.333 43.420 42.059 0.047 0.000 1.243 26 L HN -0.221 nan 8.230 nan 0.000 0.412 27 P HA 0.185 nan 4.420 nan 0.000 0.269 27 P C -2.578 174.848 177.300 0.210 0.000 1.209 27 P CA -0.697 62.438 63.100 0.060 0.000 0.776 27 P CB -0.198 31.482 31.700 -0.034 0.000 0.876 28 P HA 0.070 nan 4.420 nan 0.000 0.272 28 P C 0.214 177.721 177.300 0.345 0.000 1.223 28 P CA 0.159 63.395 63.100 0.227 0.000 0.784 28 P CB 0.610 32.383 31.700 0.122 0.000 0.923 40 D N 0.235 120.864 120.400 0.381 0.000 2.549 40 D HA 0.211 4.851 4.640 -0.001 0.000 0.270 40 D C 0.793 177.211 176.300 0.197 0.000 1.181 40 D CA -0.560 53.589 54.000 0.249 0.000 1.070 40 D CB 0.840 41.768 40.800 0.214 0.000 1.154 40 D HN 0.239 nan 8.370 nan 0.000 0.602 41 E N -0.440 119.821 120.200 0.101 0.000 2.265 41 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 41 E C 0.908 177.527 176.600 0.031 0.000 0.996 41 E CA 0.774 57.205 56.400 0.051 0.000 0.832 41 E CB -0.159 29.552 29.700 0.017 0.000 0.756 41 E HN 0.448 nan 8.360 nan 0.000 0.491 42 D N -0.252 120.164 120.400 0.027 0.000 2.183 42 D HA -0.081 4.559 4.640 -0.001 0.000 0.203 42 D C 1.726 177.977 176.300 -0.081 0.000 0.969 42 D CA 0.756 54.727 54.000 -0.050 0.000 0.842 42 D CB -0.123 40.620 40.800 -0.095 0.000 0.957 42 D HN 0.362 nan 8.370 nan 0.000 0.484 43 H N -0.195 118.864 119.070 -0.019 0.000 2.389 43 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 43 H C 1.849 177.124 175.328 -0.087 0.000 1.081 43 H CA 0.699 56.711 56.048 -0.060 0.000 1.345 43 H CB 0.028 29.741 29.762 -0.080 0.000 1.393 43 H HN 0.021 nan 8.280 nan 0.000 0.520 44 L N 0.866 122.127 121.223 0.063 0.000 2.027 44 L HA -0.110 4.230 4.340 -0.001 0.000 0.206 44 L C 2.069 178.933 176.870 -0.011 0.000 1.074 44 L CA 1.621 56.468 54.840 0.012 0.000 0.745 44 L CB -0.377 41.692 42.059 0.017 0.000 0.898 44 L HN 0.051 nan 8.230 nan 0.000 0.433 45 R N -0.962 119.524 120.500 -0.022 0.000 2.105 45 R HA -0.203 4.136 4.340 -0.001 0.000 0.239 45 R C 2.372 178.641 176.300 -0.052 0.000 1.135 45 R CA 1.334 57.410 56.100 -0.040 0.000 0.967 45 R CB -0.363 29.906 30.300 -0.051 0.000 0.861 45 R HN 0.243 nan 8.270 nan 0.000 0.442 46 R N 1.255 121.716 120.500 -0.065 0.000 2.073 46 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 46 R C 1.972 178.217 176.300 -0.092 0.000 1.134 46 R CA 1.364 57.412 56.100 -0.086 0.000 0.952 46 R CB -0.948 29.289 30.300 -0.105 0.000 0.850 46 R HN 0.136 nan 8.270 nan 0.000 0.433 47 L N 0.980 122.163 121.223 -0.066 0.000 2.012 47 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 47 L C 2.256 179.095 176.870 -0.051 0.000 1.073 47 L CA 1.917 56.722 54.840 -0.057 0.000 0.748 47 L CB -0.534 41.523 42.059 -0.003 0.000 0.891 47 L HN 0.189 nan 8.230 nan 0.000 0.431 48 R N -1.094 119.389 120.500 -0.029 0.000 2.091 48 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 48 R C 2.149 178.427 176.300 -0.037 0.000 1.136 48 R CA 1.471 57.562 56.100 -0.015 0.000 0.959 48 R CB -0.670 29.629 30.300 -0.001 0.000 0.856 48 R HN 0.371 nan 8.270 nan 0.000 0.437 49 L N 1.114 122.302 121.223 -0.059 0.000 2.046 49 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 49 L C 2.073 178.885 176.870 -0.097 0.000 1.077 49 L CA 1.641 56.438 54.840 -0.071 0.000 0.747 49 L CB -0.481 41.533 42.059 -0.075 0.000 0.896 49 L HN 0.034 nan 8.230 nan 0.000 0.432 50 V N 0.599 120.424 119.914 -0.148 0.000 2.295 50 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 50 V C 2.824 178.831 176.094 -0.146 0.000 1.049 50 V CA 1.544 63.706 62.300 -0.231 0.000 1.024 50 V CB -0.675 30.851 31.823 -0.496 0.000 0.648 50 V HN 0.447 nan 8.190 nan 0.000 0.447 51 R N 0.333 120.786 120.500 -0.078 0.000 2.115 51 R HA -0.000 4.340 4.340 -0.001 0.000 0.230 51 R C 2.303 178.596 176.300 -0.011 0.000 1.111 51 R CA 1.455 57.554 56.100 -0.002 0.000 0.976 51 R CB -1.219 29.101 30.300 0.032 0.000 0.870 51 R HN 0.546 nan 8.270 nan 0.000 0.445 52 A N 0.835 123.636 122.820 -0.033 0.000 1.929 52 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 52 A C 2.137 179.692 177.584 -0.047 0.000 1.176 52 A CA 0.864 52.875 52.037 -0.044 0.000 0.628 52 A CB -0.310 18.652 19.000 -0.062 0.000 0.816 52 A HN 0.094 nan 8.150 nan 0.000 0.444 53 L N -0.183 121.010 121.223 -0.050 0.000 2.027 53 L HA -0.082 4.258 4.340 -0.001 0.000 0.206 53 L C 2.369 179.228 176.870 -0.019 0.000 1.074 53 L CA 1.536 56.352 54.840 -0.040 0.000 0.745 53 L CB -0.585 41.444 42.059 -0.051 0.000 0.898 53 L HN 0.399 nan 8.230 nan 0.000 0.433 54 I N -1.689 118.875 120.570 -0.009 0.000 2.235 54 I HA -0.242 3.927 4.170 -0.001 0.000 0.241 54 I C 2.442 178.572 176.117 0.022 0.000 1.085 54 I CA 0.848 62.161 61.300 0.022 0.000 1.378 54 I CB -0.234 37.801 38.000 0.059 0.000 1.076 54 I HN 0.315 nan 8.210 nan 0.000 0.415 55 Q N 0.137 119.948 119.800 0.019 0.000 2.020 55 Q HA -0.120 4.220 4.340 -0.001 0.000 0.198 55 Q C 2.341 178.343 176.000 0.003 0.000 0.974 55 Q CA 1.459 57.272 55.803 0.016 0.000 0.829 55 Q CB -0.005 28.745 28.738 0.019 0.000 0.894 55 Q HN 0.355 nan 8.270 nan 0.000 0.433 56 V N -0.349 119.559 119.914 -0.011 0.000 2.500 56 V HA 0.001 4.121 4.120 -0.001 0.000 0.243 56 V C 2.063 178.145 176.094 -0.021 0.000 1.039 56 V CA 1.632 63.919 62.300 -0.022 0.000 1.053 56 V CB -0.471 31.323 31.823 -0.049 0.000 0.695 56 V HN 0.458 nan 8.190 nan 0.000 0.463 57 G N -0.947 107.839 108.800 -0.024 0.000 2.572 57 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.216 57 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.216 57 G C 0.854 175.753 174.900 -0.001 0.000 1.133 57 G CA 0.302 45.392 45.100 -0.016 0.000 0.791 57 G HN 0.520 nan 8.290 nan 0.000 0.538 58 K N -1.155 119.247 120.400 0.004 0.000 3.069 58 K HA -0.147 4.172 4.320 -0.001 0.000 0.267 58 K C -0.331 176.279 176.600 0.016 0.000 1.082 58 K CA 0.148 56.442 56.287 0.012 0.000 0.782 58 K CB -1.951 30.556 32.500 0.010 0.000 1.230 58 K HN 0.212 nan 8.250 nan 0.000 0.488 59 V N 1.145 121.068 119.914 0.015 0.000 2.461 59 V HA 0.170 4.290 4.120 -0.001 0.000 0.275 59 V C -1.646 174.466 176.094 0.030 0.000 1.047 59 V CA -1.497 60.814 62.300 0.019 0.000 0.955 59 V CB 0.999 32.828 31.823 0.011 0.000 0.988 59 V HN 0.036 nan 8.190 nan 0.000 0.471 60 P HA 0.097 nan 4.420 nan 0.000 0.269 60 P C 1.051 178.384 177.300 0.054 0.000 1.209 60 P CA -0.101 63.027 63.100 0.047 0.000 0.776 60 P CB 0.702 32.427 31.700 0.041 0.000 0.876 61 V N 2.433 122.398 119.914 0.084 0.000 2.332 61 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 61 V C 2.302 178.430 176.094 0.056 0.000 1.055 61 V CA 2.689 65.050 62.300 0.101 0.000 1.038 61 V CB -1.621 30.317 31.823 0.193 0.000 0.651 61 V HN 0.697 nan 8.190 nan 0.000 0.450 62 A N -0.297 122.555 122.820 0.053 0.000 1.940 62 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 62 A C 2.395 179.992 177.584 0.022 0.000 1.176 62 A CA 2.581 54.637 52.037 0.032 0.000 0.631 62 A CB -0.929 18.092 19.000 0.034 0.000 0.814 62 A HN 0.527 nan 8.150 nan 0.000 0.446 63 T N 0.133 114.704 114.554 0.029 0.000 2.812 63 T HA 0.064 4.414 4.350 -0.001 0.000 0.264 63 T C 2.234 176.947 174.700 0.022 0.000 1.042 63 T CA 1.354 63.473 62.100 0.031 0.000 1.140 63 T CB -0.424 68.465 68.868 0.035 0.000 0.870 63 T HN 0.588 nan 8.240 nan 0.000 0.445 64 A N 1.636 124.461 122.820 0.009 0.000 1.972 64 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 64 A C 2.307 179.872 177.584 -0.032 0.000 1.169 64 A CA 1.511 53.539 52.037 -0.016 0.000 0.635 64 A CB -0.567 18.412 19.000 -0.036 0.000 0.810 64 A HN 0.361 nan 8.150 nan 0.000 0.446 65 R N -0.576 119.907 120.500 -0.029 0.000 2.081 65 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 65 R C 2.245 178.511 176.300 -0.056 0.000 1.131 65 R CA 1.630 57.701 56.100 -0.048 0.000 0.960 65 R CB -0.215 30.060 30.300 -0.041 0.000 0.856 65 R HN 0.737 nan 8.270 nan 0.000 0.436 66 E N -0.179 120.002 120.200 -0.033 0.000 2.072 66 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 66 E C 1.896 178.491 176.600 -0.009 0.000 0.985 66 E CA 1.213 57.582 56.400 -0.051 0.000 0.801 66 E CB 0.198 29.912 29.700 0.023 0.000 0.750 66 E HN 0.155 nan 8.360 nan 0.000 0.452 67 V N 1.631 121.582 119.914 0.062 0.000 2.287 67 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 67 V C 2.493 178.614 176.094 0.045 0.000 1.053 67 V CA 1.581 63.942 62.300 0.103 0.000 1.027 67 V CB -0.484 31.367 31.823 0.046 0.000 0.646 67 V HN 0.334 nan 8.190 nan 0.000 0.447 68 L N 0.347 121.557 121.223 -0.021 0.000 2.201 68 L HA -0.037 4.302 4.340 -0.001 0.000 0.212 68 L C 2.608 179.439 176.870 -0.065 0.000 1.105 68 L CA 1.363 56.174 54.840 -0.048 0.000 0.775 68 L CB -1.107 40.907 42.059 -0.075 0.000 0.913 68 L HN 0.482 nan 8.230 nan 0.000 0.440 69 G N -1.009 107.724 108.800 -0.111 0.000 2.422 69 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 69 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 69 G C 1.396 176.186 174.900 -0.183 0.000 1.146 69 G CA 0.424 45.419 45.100 -0.174 0.000 0.769 69 G HN 0.371 nan 8.290 nan 0.000 0.547 70 H N -0.106 118.940 119.070 -0.039 0.000 2.395 70 H HA 0.035 4.591 4.556 -0.001 0.000 0.299 70 H C 2.832 178.126 175.328 -0.057 0.000 1.070 70 H CA 1.070 57.090 56.048 -0.046 0.000 1.356 70 H CB -0.272 29.460 29.762 -0.050 0.000 1.401 70 H HN 0.195 nan 8.280 nan 0.000 0.524 71 V N 1.202 121.147 119.914 0.053 0.000 2.490 71 V HA -0.176 3.943 4.120 -0.001 0.000 0.250 71 V C 1.188 177.268 176.094 -0.023 0.000 1.061 71 V CA 1.798 64.096 62.300 -0.003 0.000 1.064 71 V CB -0.182 31.625 31.823 -0.026 0.000 0.670 71 V HN 0.315 nan 8.190 nan 0.000 0.461 72 D N -0.773 119.607 120.400 -0.033 0.000 2.340 72 D HA 0.084 4.724 4.640 -0.001 0.000 0.217 72 D C 0.440 176.719 176.300 -0.035 0.000 1.081 72 D CA 0.056 54.031 54.000 -0.042 0.000 0.842 72 D CB -0.078 40.690 40.800 -0.054 0.000 0.934 72 D HN 0.359 nan 8.370 nan 0.000 0.511 73 D N 1.587 121.974 120.400 -0.022 0.000 2.346 73 D HA -0.026 4.614 4.640 -0.001 0.000 0.260 73 D C 0.428 176.722 176.300 -0.011 0.000 1.252 73 D CA -0.104 53.888 54.000 -0.014 0.000 0.895 73 D CB 0.733 41.545 40.800 0.020 0.000 1.097 73 D HN -0.007 nan 8.370 nan 0.000 0.489 74 D N 0.699 121.090 120.400 -0.015 0.000 2.368 74 D HA -0.055 4.585 4.640 -0.001 0.000 0.218 74 D C 0.961 177.255 176.300 -0.010 0.000 1.112 74 D CA -0.058 53.934 54.000 -0.014 0.000 0.834 74 D CB -0.206 40.584 40.800 -0.017 0.000 0.953 74 D HN 0.184 nan 8.370 nan 0.000 0.505 75 S N -0.727 114.970 115.700 -0.006 0.000 2.540 75 S HA 0.270 4.740 4.470 -0.001 0.000 0.218 75 S C 0.437 175.037 174.600 -0.001 0.000 0.977 75 S CA -0.509 57.689 58.200 -0.003 0.000 0.918 75 S CB 0.059 63.258 63.200 -0.000 0.000 0.806 75 S HN 0.174 nan 8.310 nan 0.000 0.496 76 L N 0.912 122.134 121.223 -0.001 0.000 2.371 76 L HA 0.700 5.040 4.340 -0.001 0.000 0.262 76 L C 0.636 177.498 176.870 -0.014 0.000 1.006 76 L CA -1.069 53.768 54.840 -0.005 0.000 0.818 76 L CB 1.797 43.857 42.059 0.002 0.000 1.354 76 L HN 0.235 nan 8.230 nan 0.000 0.415 77 G N 0.115 108.904 108.800 -0.019 0.000 2.594 77 G HA2 0.099 4.059 3.960 -0.001 0.000 0.243 77 G HA3 0.099 4.059 3.960 -0.001 0.000 0.243 77 G C 0.601 175.480 174.900 -0.036 0.000 1.229 77 G CA -0.176 44.909 45.100 -0.025 0.000 0.843 77 G HN 0.803 nan 8.290 nan 0.000 0.578 78 R N -0.437 120.040 120.500 -0.039 0.000 2.105 78 R HA -0.147 4.193 4.340 -0.001 0.000 0.239 78 R C 2.905 179.163 176.300 -0.071 0.000 1.135 78 R CA 2.106 58.176 56.100 -0.051 0.000 0.967 78 R CB -0.519 29.753 30.300 -0.046 0.000 0.861 78 R HN 0.734 nan 8.270 nan 0.000 0.442 79 T N -2.215 112.299 114.554 -0.067 0.000 2.759 79 T HA -0.093 4.257 4.350 -0.001 0.000 0.269 79 T C 1.877 176.506 174.700 -0.119 0.000 1.042 79 T CA 1.483 63.532 62.100 -0.085 0.000 1.140 79 T CB -0.398 68.433 68.868 -0.062 0.000 0.864 79 T HN 0.047 nan 8.240 nan 0.000 0.455 80 V N 1.519 121.373 119.914 -0.100 0.000 2.535 80 V HA 0.008 4.128 4.120 -0.001 0.000 0.246 80 V C 2.957 178.957 176.094 -0.157 0.000 1.045 80 V CA 1.205 63.432 62.300 -0.121 0.000 1.058 80 V CB -0.555 31.226 31.823 -0.069 0.000 0.689 80 V HN 0.445 nan 8.190 nan 0.000 0.461 81 R N -0.167 120.266 120.500 -0.111 0.000 2.081 81 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 81 R C 2.250 178.455 176.300 -0.160 0.000 1.131 81 R CA 1.458 57.502 56.100 -0.094 0.000 0.960 81 R CB -0.649 29.626 30.300 -0.041 0.000 0.856 81 R HN 0.363 nan 8.270 nan 0.000 0.436 82 L N 0.853 121.970 121.223 -0.178 0.000 2.046 82 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 82 L C 2.165 178.810 176.870 -0.376 0.000 1.077 82 L CA 2.139 56.850 54.840 -0.214 0.000 0.747 82 L CB -1.058 40.895 42.059 -0.178 0.000 0.896 82 L HN 0.176 nan 8.230 nan 0.000 0.432 83 G N -1.058 107.436 108.800 -0.509 0.000 2.421 83 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 83 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 83 G C 1.613 175.951 174.900 -0.937 0.000 1.171 83 G CA 0.931 45.438 45.100 -0.988 0.000 0.775 83 G HN 0.653 nan 8.290 nan 0.000 0.543 84 A N 1.170 123.644 122.820 -0.577 0.000 1.908 84 A HA 0.213 4.532 4.320 -0.001 0.000 0.218 84 A C 2.827 180.060 177.584 -0.585 0.000 1.181 84 A CA 2.455 54.136 52.037 -0.595 0.000 0.627 84 A CB -0.840 17.736 19.000 -0.706 0.000 0.818 84 A HN 0.821 nan 8.150 nan 0.000 0.445 85 A N -0.374 122.235 122.820 -0.352 0.000 1.877 85 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 85 A C 2.199 179.730 177.584 -0.088 0.000 1.186 85 A CA 1.474 53.449 52.037 -0.104 0.000 0.620 85 A CB -0.626 18.349 19.000 -0.041 0.000 0.822 85 A HN 0.464 nan 8.150 nan 0.000 0.443 86 L N -1.860 119.251 121.223 -0.186 0.000 2.017 86 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 86 L C 2.361 179.300 176.870 0.115 0.000 1.073 86 L CA 1.033 55.818 54.840 -0.092 0.000 0.745 86 L CB -0.487 41.445 42.059 -0.212 0.000 0.894 86 L HN 0.591 nan 8.230 nan 0.000 0.432 87 W N -0.486 120.782 121.300 -0.054 0.000 3.077 87 W HA 0.136 4.796 4.660 -0.000 0.000 0.245 87 W C 2.142 178.642 176.519 -0.032 0.000 1.316 87 W CA 0.315 57.635 57.345 -0.042 0.000 1.537 87 W CB -0.969 28.459 29.460 -0.053 0.000 1.131 87 W HN 0.129 nan 8.180 nan 0.000 0.695 88 A N -0.282 122.633 122.820 0.159 0.000 2.218 88 A HA 0.176 4.496 4.320 -0.001 0.000 0.209 88 A C 1.007 178.659 177.584 0.113 0.000 1.168 88 A CA 0.095 52.214 52.037 0.137 0.000 0.804 88 A CB -0.400 18.710 19.000 0.183 0.000 0.834 88 A HN 0.034 nan 8.150 nan 0.000 0.482 89 L N 0.471 121.759 121.223 0.108 0.000 2.464 89 L HA 0.212 4.551 4.340 -0.001 0.000 0.264 89 L C -2.194 174.720 176.870 0.073 0.000 1.199 89 L CA -1.982 52.906 54.840 0.079 0.000 0.818 89 L CB 0.167 42.271 42.059 0.075 0.000 1.102 89 L HN 0.013 nan 8.230 nan 0.000 0.473 90 P HA -0.038 nan 4.420 nan 0.000 0.261 90 P C -0.982 176.340 177.300 0.038 0.000 1.173 90 P CA 0.345 63.469 63.100 0.040 0.000 0.760 90 P CB 0.473 32.190 31.700 0.029 0.000 0.783 91 Q N 1.736 121.552 119.800 0.027 0.000 2.552 91 Q HA 0.401 4.741 4.340 -0.001 0.000 0.289 91 Q C -0.416 175.584 176.000 -0.000 0.000 1.097 91 Q CA -0.711 55.099 55.803 0.012 0.000 0.812 91 Q CB 1.435 30.174 28.738 0.002 0.000 1.460 91 Q HN 0.381 nan 8.270 nan 0.000 0.452 92 D N 0.126 120.519 120.400 -0.012 0.000 2.423 92 D HA 0.476 5.115 4.640 -0.001 0.000 0.255 92 D C -0.322 175.966 176.300 -0.019 0.000 1.174 92 D CA -0.327 53.664 54.000 -0.016 0.000 1.008 92 D CB 0.915 41.701 40.800 -0.023 0.000 1.101 92 D HN 0.573 nan 8.370 nan 0.000 0.516 93 A N 0.430 123.239 122.820 -0.018 0.000 2.425 93 A HA 0.112 4.432 4.320 -0.001 0.000 0.242 93 A C 0.359 177.930 177.584 -0.023 0.000 1.077 93 A CA -0.126 51.901 52.037 -0.018 0.000 0.781 93 A CB 0.161 19.152 19.000 -0.015 0.000 1.020 93 A HN 0.435 nan 8.150 nan 0.000 0.494 94 E N 1.891 122.078 120.200 -0.022 0.000 2.331 94 E HA 0.307 4.656 4.350 -0.001 0.000 0.272 94 E C -1.915 174.674 176.600 -0.019 0.000 1.036 94 E CA -1.365 55.021 56.400 -0.024 0.000 0.864 94 E CB 0.434 30.119 29.700 -0.024 0.000 1.035 94 E HN 0.599 nan 8.360 nan 0.000 0.408 95 P HA 0.049 nan 4.420 nan 0.000 0.276 95 P C -0.721 176.572 177.300 -0.011 0.000 1.261 95 P CA -0.345 62.746 63.100 -0.015 0.000 0.800 95 P CB 0.627 32.319 31.700 -0.014 0.000 1.066 96 D N 0.760 121.155 120.400 -0.010 0.000 2.441 96 D HA 0.013 4.653 4.640 -0.001 0.000 0.221 96 D C 1.025 177.322 176.300 -0.005 0.000 1.156 96 D CA -0.140 53.856 54.000 -0.007 0.000 0.896 96 D CB 0.266 41.062 40.800 -0.007 0.000 1.028 96 D HN 0.088 nan 8.370 nan 0.000 0.509 97 E N 2.620 122.818 120.200 -0.004 0.000 2.267 97 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 97 E C 1.632 178.232 176.600 -0.001 0.000 0.998 97 E CA 0.829 57.228 56.400 -0.002 0.000 0.830 97 E CB -0.136 29.562 29.700 -0.002 0.000 0.751 97 E HN 0.638 nan 8.360 nan 0.000 0.491 98 A N 1.270 124.089 122.820 -0.002 0.000 2.015 98 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 98 A C 1.208 178.791 177.584 -0.001 0.000 1.163 98 A CA 0.373 52.409 52.037 -0.001 0.000 0.646 98 A CB -0.180 18.819 19.000 -0.002 0.000 0.806 98 A HN 0.054 nan 8.150 nan 0.000 0.448 99 D N 0.376 120.776 120.400 -0.001 0.000 2.434 99 D HA 0.045 4.685 4.640 -0.001 0.000 0.252 99 D C -1.266 175.035 176.300 0.001 0.000 1.185 99 D CA -1.501 52.498 54.000 -0.001 0.000 0.886 99 D CB 1.096 41.894 40.800 -0.003 0.000 1.148 99 D HN 0.148 nan 8.370 nan 0.000 0.483 100 P HA -0.129 nan 4.420 nan 0.000 0.220 100 P C 0.920 178.224 177.300 0.006 0.000 1.148 100 P CA 0.813 63.915 63.100 0.004 0.000 0.803 100 P CB 0.217 31.919 31.700 0.003 0.000 0.782 101 A N -0.033 122.790 122.820 0.005 0.000 1.968 101 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 101 A C 2.411 179.999 177.584 0.007 0.000 1.169 101 A CA 1.278 53.320 52.037 0.008 0.000 0.638 101 A CB -1.433 17.571 19.000 0.006 0.000 0.812 101 A HN 0.072 nan 8.150 nan 0.000 0.446 102 V N -0.243 119.673 119.914 0.003 0.000 2.453 102 V HA -0.181 3.939 4.120 -0.001 0.000 0.247 102 V C 3.020 179.120 176.094 0.009 0.000 1.048 102 V CA 1.682 63.984 62.300 0.003 0.000 1.049 102 V CB -1.073 30.750 31.823 0.000 0.000 0.672 102 V HN 0.591 nan 8.190 nan 0.000 0.457 103 A N 0.249 123.075 122.820 0.010 0.000 1.877 103 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 103 A C 2.438 180.032 177.584 0.016 0.000 1.186 103 A CA 2.154 54.199 52.037 0.013 0.000 0.620 103 A CB -0.846 18.160 19.000 0.010 0.000 0.822 103 A HN 0.556 nan 8.150 nan 0.000 0.443 104 A N -0.220 122.609 122.820 0.015 0.000 1.902 104 A HA 0.151 4.470 4.320 -0.001 0.000 0.217 104 A C 2.496 180.093 177.584 0.022 0.000 1.181 104 A CA 2.133 54.181 52.037 0.019 0.000 0.623 104 A CB -0.993 18.019 19.000 0.020 0.000 0.818 104 A HN 1.082 nan 8.150 nan 0.000 0.443 105 A N -0.318 122.514 122.820 0.019 0.000 1.933 105 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 105 A C 2.245 179.837 177.584 0.014 0.000 1.175 105 A CA 1.463 53.509 52.037 0.015 0.000 0.628 105 A CB -0.456 18.545 19.000 0.002 0.000 0.814 105 A HN 0.542 nan 8.150 nan 0.000 0.444 106 R N -0.663 119.852 120.500 0.025 0.000 2.096 106 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 106 R C 2.034 178.366 176.300 0.052 0.000 1.127 106 R CA 1.476 57.608 56.100 0.052 0.000 0.968 106 R CB -0.519 29.816 30.300 0.060 0.000 0.861 106 R HN 0.421 nan 8.270 nan 0.000 0.440 107 V N 1.247 121.182 119.914 0.034 0.000 2.307 107 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 107 V C 2.208 178.315 176.094 0.022 0.000 1.045 107 V CA 1.647 63.964 62.300 0.028 0.000 1.024 107 V CB -0.380 31.455 31.823 0.020 0.000 0.651 107 V HN 0.233 nan 8.190 nan 0.000 0.449 108 E N 0.195 120.406 120.200 0.018 0.000 2.077 108 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 108 E C 2.325 178.923 176.600 -0.004 0.000 0.989 108 E CA 1.193 57.599 56.400 0.010 0.000 0.800 108 E CB -0.591 29.123 29.700 0.024 0.000 0.746 108 E HN 0.464 nan 8.360 nan 0.000 0.452 109 V N 1.397 121.307 119.914 -0.007 0.000 2.343 109 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 109 V C 2.172 178.270 176.094 0.005 0.000 1.051 109 V CA 2.180 64.456 62.300 -0.039 0.000 1.036 109 V CB -0.550 31.204 31.823 -0.114 0.000 0.654 109 V HN 0.242 nan 8.190 nan 0.000 0.451 110 D N -0.496 119.938 120.400 0.057 0.000 2.144 110 D HA -0.164 4.475 4.640 -0.001 0.000 0.200 110 D C 2.368 178.682 176.300 0.024 0.000 0.978 110 D CA 0.883 54.928 54.000 0.076 0.000 0.833 110 D CB 0.029 40.874 40.800 0.076 0.000 0.961 110 D HN 0.178 nan 8.370 nan 0.000 0.470 111 R N -0.038 120.464 120.500 0.003 0.000 2.092 111 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 111 R C 2.293 178.563 176.300 -0.050 0.000 1.119 111 R CA 0.434 56.524 56.100 -0.017 0.000 0.970 111 R CB -0.946 29.345 30.300 -0.016 0.000 0.864 111 R HN 0.326 nan 8.270 nan 0.000 0.440 112 L N 1.221 122.401 121.223 -0.072 0.000 2.017 112 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 112 L C 2.136 178.873 176.870 -0.221 0.000 1.073 112 L CA 1.608 56.361 54.840 -0.144 0.000 0.745 112 L CB -0.534 41.434 42.059 -0.152 0.000 0.894 112 L HN 0.058 nan 8.230 nan 0.000 0.432 113 L N -0.708 120.423 121.223 -0.152 0.000 2.131 113 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 113 L C 2.542 179.373 176.870 -0.064 0.000 1.092 113 L CA 1.460 56.224 54.840 -0.126 0.000 0.759 113 L CB -0.626 41.478 42.059 0.074 0.000 0.903 113 L HN 0.463 nan 8.230 nan 0.000 0.435 114 E N 0.661 120.838 120.200 -0.038 0.000 2.046 114 E HA -0.179 4.171 4.350 -0.001 0.000 0.190 114 E C 2.393 178.971 176.600 -0.036 0.000 0.982 114 E CA 0.822 57.215 56.400 -0.011 0.000 0.800 114 E CB 0.067 29.765 29.700 -0.004 0.000 0.756 114 E HN 0.434 nan 8.360 nan 0.000 0.449 115 L N 0.522 121.699 121.223 -0.077 0.000 2.046 115 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 115 L C 2.463 179.270 176.870 -0.104 0.000 1.077 115 L CA 0.861 55.652 54.840 -0.082 0.000 0.747 115 L CB -0.297 41.703 42.059 -0.099 0.000 0.896 115 L HN 0.240 nan 8.230 nan 0.000 0.432 116 L N -0.471 120.621 121.223 -0.218 0.000 2.395 116 L HA 0.038 4.378 4.340 -0.001 0.000 0.218 116 L C 1.490 178.352 176.870 -0.013 0.000 1.130 116 L CA 0.678 55.347 54.840 -0.285 0.000 0.826 116 L CB -0.541 40.937 42.059 -0.968 0.000 0.941 116 L HN 0.536 nan 8.230 nan 0.000 0.451 117 G N -1.471 107.354 108.800 0.042 0.000 2.136 117 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 117 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 117 G C -0.289 174.827 174.900 0.360 0.000 0.989 117 G CA -0.376 44.830 45.100 0.176 0.000 0.682 117 G HN 0.274 nan 8.290 nan 0.000 0.522 118 W N 1.837 123.162 121.300 0.042 0.000 1.438 118 W HA 0.552 5.212 4.660 -0.000 0.000 0.455 118 W C 1.021 177.573 176.519 0.054 0.000 0.656 118 W CA -1.148 56.228 57.345 0.051 0.000 2.049 118 W CB -0.182 29.316 29.460 0.062 0.000 1.683 118 W HN 0.181 nan 8.180 nan 0.000 0.228 119 E N -0.105 120.235 120.200 0.234 0.000 2.110 119 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 119 E C 1.806 178.483 176.600 0.129 0.000 0.988 119 E CA 1.596 58.085 56.400 0.149 0.000 0.804 119 E CB -0.413 29.349 29.700 0.103 0.000 0.745 119 E HN 0.228 nan 8.360 nan 0.000 0.458 120 T N 0.901 115.527 114.554 0.119 0.000 2.746 120 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 120 T C 2.104 176.879 174.700 0.125 0.000 1.039 120 T CA 1.446 63.602 62.100 0.092 0.000 1.142 120 T CB -0.197 68.705 68.868 0.056 0.000 0.866 120 T HN 0.064 nan 8.240 nan 0.000 0.444 121 S N 1.078 116.886 115.700 0.179 0.000 2.399 121 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 121 S C 2.120 176.830 174.600 0.183 0.000 1.022 121 S CA 0.787 59.123 58.200 0.227 0.000 0.983 121 S CB -0.184 63.229 63.200 0.354 0.000 0.803 121 S HN 0.477 nan 8.310 nan 0.000 0.480 122 R N 1.050 121.646 120.500 0.159 0.000 2.148 122 R HA -0.010 4.329 4.340 -0.001 0.000 0.227 122 R C 1.985 178.307 176.300 0.038 0.000 1.103 122 R CA 1.061 57.218 56.100 0.094 0.000 0.983 122 R CB -0.170 30.186 30.300 0.094 0.000 0.874 122 R HN 0.536 nan 8.270 nan 0.000 0.451 123 E N 0.430 120.665 120.200 0.059 0.000 2.230 123 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 123 E C 1.721 178.350 176.600 0.048 0.000 0.987 123 E CA 0.572 56.998 56.400 0.044 0.000 0.841 123 E CB 0.206 29.938 29.700 0.053 0.000 0.783 123 E HN 0.296 nan 8.360 nan 0.000 0.481 124 L N 0.493 121.766 121.223 0.083 0.000 2.509 124 L HA 0.142 4.481 4.340 -0.001 0.000 0.222 124 L C 2.459 179.324 176.870 -0.009 0.000 1.123 124 L CA 0.097 55.021 54.840 0.140 0.000 0.856 124 L CB -0.265 41.973 42.059 0.298 0.000 0.985 124 L HN 0.077 nan 8.230 nan 0.000 0.456 125 A N 1.501 124.248 122.820 -0.121 0.000 1.940 125 A HA -0.200 4.120 4.320 -0.001 0.000 0.221 125 A C 0.006 177.355 177.584 -0.392 0.000 1.190 125 A CA 2.040 53.805 52.037 -0.453 0.000 0.647 125 A CB -1.807 16.830 19.000 -0.605 0.000 0.821 125 A HN 0.291 nan 8.150 nan 0.000 0.457 126 P HA -0.088 nan 4.420 nan 0.000 0.219 126 P C 1.024 178.225 177.300 -0.166 0.000 1.146 126 P CA 0.977 63.983 63.100 -0.156 0.000 0.808 126 P CB -0.001 31.650 31.700 -0.082 0.000 0.779 127 L N -3.233 117.865 121.223 -0.209 0.000 2.749 127 L HA 0.184 4.523 4.340 -0.001 0.000 0.242 127 L C 0.916 177.351 176.870 -0.724 0.000 1.103 127 L CA -0.064 54.590 54.840 -0.309 0.000 0.906 127 L CB -0.056 41.922 42.059 -0.134 0.000 1.228 127 L HN -0.210 nan 8.230 nan 0.000 0.517 128 S N 2.687 117.911 115.700 -0.793 0.000 2.509 128 S HA 0.078 4.548 4.470 -0.001 0.000 0.287 128 S C -1.090 173.126 174.600 -0.641 0.000 1.248 128 S CA -1.068 56.490 58.200 -1.069 0.000 1.089 128 S CB 0.591 63.588 63.200 -0.338 0.000 0.900 128 S HN 0.060 nan 8.310 nan 0.000 0.496 129 P HA -0.028 nan 4.420 nan 0.000 0.225 129 P C 1.395 178.592 177.300 -0.172 0.000 1.156 129 P CA 0.513 63.406 63.100 -0.345 0.000 0.787 129 P CB 0.032 31.553 31.700 -0.298 0.000 0.802 130 V N 0.101 119.926 119.914 -0.148 0.000 2.379 130 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 130 V C 2.722 178.830 176.094 0.024 0.000 1.044 130 V CA 2.060 64.359 62.300 -0.001 0.000 1.036 130 V CB -1.718 30.165 31.823 0.100 0.000 0.664 130 V HN 0.178 nan 8.190 nan 0.000 0.453 131 H N 0.689 119.723 119.070 -0.059 0.000 2.319 131 H HA -0.194 4.361 4.556 -0.000 0.000 0.299 131 H C 2.526 177.828 175.328 -0.043 0.000 1.092 131 H CA 2.269 58.304 56.048 -0.022 0.000 1.302 131 H CB -0.089 29.651 29.762 -0.038 0.000 1.373 131 H HN 0.187 nan 8.280 nan 0.000 0.497 132 R N 0.091 120.643 120.500 0.086 0.000 2.091 132 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 132 R C 2.117 178.396 176.300 -0.036 0.000 1.136 132 R CA 1.724 57.841 56.100 0.028 0.000 0.959 132 R CB -0.291 29.995 30.300 -0.023 0.000 0.856 132 R HN 0.348 nan 8.270 nan 0.000 0.437 133 S N 1.078 116.750 115.700 -0.047 0.000 2.399 133 S HA -0.129 4.340 4.470 -0.001 0.000 0.231 133 S C 1.671 176.228 174.600 -0.071 0.000 1.022 133 S CA 0.925 59.094 58.200 -0.051 0.000 0.983 133 S CB -0.199 62.980 63.200 -0.036 0.000 0.803 133 S HN 0.276 nan 8.310 nan 0.000 0.480 134 L N 1.796 122.963 121.223 -0.094 0.000 2.072 134 L HA 0.039 4.378 4.340 -0.001 0.000 0.205 134 L C 2.171 178.967 176.870 -0.123 0.000 1.079 134 L CA 1.474 56.245 54.840 -0.114 0.000 0.752 134 L CB -0.794 41.176 42.059 -0.148 0.000 0.906 134 L HN 0.102 nan 8.230 nan 0.000 0.436 135 V N -0.964 118.864 119.914 -0.144 0.000 2.287 135 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 135 V C 2.542 178.599 176.094 -0.061 0.000 1.053 135 V CA 1.811 64.055 62.300 -0.092 0.000 1.027 135 V CB -0.586 31.209 31.823 -0.046 0.000 0.646 135 V HN 0.347 nan 8.190 nan 0.000 0.447 136 V N 0.117 119.996 119.914 -0.059 0.000 2.343 136 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 136 V C 2.665 178.715 176.094 -0.073 0.000 1.051 136 V CA 2.056 64.323 62.300 -0.054 0.000 1.036 136 V CB -1.080 30.714 31.823 -0.049 0.000 0.654 136 V HN 0.574 nan 8.190 nan 0.000 0.451 137 A N -0.394 122.369 122.820 -0.095 0.000 1.898 137 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 137 A C 2.368 179.855 177.584 -0.161 0.000 1.181 137 A CA 1.960 53.915 52.037 -0.137 0.000 0.620 137 A CB -0.619 18.287 19.000 -0.158 0.000 0.819 137 A HN 0.338 nan 8.150 nan 0.000 0.442 138 V N -0.179 119.664 119.914 -0.119 0.000 2.427 138 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 138 V C 3.005 179.070 176.094 -0.048 0.000 1.051 138 V CA 1.761 64.012 62.300 -0.081 0.000 1.048 138 V CB -1.090 30.725 31.823 -0.013 0.000 0.666 138 V HN 0.603 nan 8.190 nan 0.000 0.456 139 A N -0.048 122.747 122.820 -0.042 0.000 1.972 139 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 139 A C 2.392 179.960 177.584 -0.026 0.000 1.169 139 A CA 1.864 53.888 52.037 -0.021 0.000 0.635 139 A CB -0.578 18.410 19.000 -0.020 0.000 0.810 139 A HN 0.551 nan 8.150 nan 0.000 0.446 140 A N -0.298 122.489 122.820 -0.057 0.000 1.930 140 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 140 A C 2.139 179.695 177.584 -0.047 0.000 1.175 140 A CA 1.318 53.320 52.037 -0.057 0.000 0.627 140 A CB -0.477 18.470 19.000 -0.088 0.000 0.815 140 A HN 0.459 nan 8.150 nan 0.000 0.443 141 L N -1.110 120.055 121.223 -0.097 0.000 2.056 141 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 141 L C 2.841 179.783 176.870 0.120 0.000 1.078 141 L CA 1.263 56.060 54.840 -0.071 0.000 0.749 141 L CB -0.460 41.399 42.059 -0.333 0.000 0.901 141 L HN 0.350 nan 8.230 nan 0.000 0.433 142 R N -0.448 120.099 120.500 0.078 0.000 2.115 142 R HA -0.137 4.202 4.340 -0.001 0.000 0.230 142 R C 2.357 178.694 176.300 0.063 0.000 1.111 142 R CA 0.816 56.974 56.100 0.096 0.000 0.976 142 R CB -0.305 30.038 30.300 0.071 0.000 0.870 142 R HN 0.270 nan 8.270 nan 0.000 0.445 143 R N 0.675 121.201 120.500 0.043 0.000 2.152 143 R HA -0.095 4.245 4.340 -0.001 0.000 0.232 143 R C 0.840 177.159 176.300 0.032 0.000 1.117 143 R CA 1.010 57.126 56.100 0.026 0.000 0.981 143 R CB 0.077 30.385 30.300 0.013 0.000 0.870 143 R HN 0.076 nan 8.270 nan 0.000 0.451 144 L N 1.464 122.735 121.223 0.080 0.000 2.629 144 L HA 0.083 4.423 4.340 -0.001 0.000 0.230 144 L C -0.250 176.580 176.870 -0.067 0.000 1.151 144 L CA 0.872 55.763 54.840 0.085 0.000 0.924 144 L CB -0.110 42.115 42.059 0.276 0.000 1.137 144 L HN 0.188 nan 8.230 nan 0.000 0.457 145 D N -1.411 118.967 120.400 -0.036 0.000 2.870 145 D HA -0.285 4.355 4.640 -0.001 0.000 0.228 145 D C -0.434 175.767 176.300 -0.165 0.000 1.147 145 D CA 0.638 54.577 54.000 -0.102 0.000 0.757 145 D CB -1.274 39.437 40.800 -0.148 0.000 1.091 145 D HN 0.273 nan 8.370 nan 0.000 0.429 146 Y N 0.366 120.707 120.300 0.067 0.000 2.367 146 Y HA 0.283 4.833 4.550 -0.000 0.000 0.342 146 Y C -1.402 174.621 175.900 0.206 0.000 0.979 146 Y CA -2.039 56.148 58.100 0.144 0.000 1.161 146 Y CB 0.967 39.517 38.460 0.151 0.000 1.155 146 Y HN -0.151 nan 8.280 nan 0.000 0.503 147 P HA -0.116 nan 4.420 nan 0.000 0.246 147 P C -0.872 176.554 177.300 0.210 0.000 1.675 147 P CA 0.118 63.333 63.100 0.192 0.000 0.908 147 P CB -0.516 31.242 31.700 0.096 0.000 1.890 148 W N 2.992 124.326 121.300 0.058 0.000 2.546 148 W HA 0.138 4.798 4.660 -0.001 0.000 0.323 148 W C 0.459 176.977 176.519 -0.000 0.000 1.272 148 W CA 0.376 57.732 57.345 0.019 0.000 1.404 148 W CB 0.185 29.633 29.460 -0.019 0.000 1.411 148 W HN 0.251 nan 8.180 nan 0.000 0.480 149 D N 0.691 121.118 120.400 0.045 0.000 2.553 149 D HA 0.602 5.242 4.640 -0.001 0.000 0.249 149 D C 1.106 177.391 176.300 -0.026 0.000 1.062 149 D CA -0.493 53.522 54.000 0.024 0.000 1.085 149 D CB 0.317 41.120 40.800 0.005 0.000 1.350 149 D HN 0.182 nan 8.370 nan 0.000 0.575 150 A N 0.159 122.963 122.820 -0.026 0.000 1.884 150 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 150 A C 1.830 179.368 177.584 -0.075 0.000 1.197 150 A CA 2.225 54.230 52.037 -0.052 0.000 0.637 150 A CB -1.079 17.893 19.000 -0.047 0.000 0.827 150 A HN 0.707 nan 8.150 nan 0.000 0.450 151 E N 0.318 120.476 120.200 -0.070 0.000 2.085 151 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 151 E C 1.399 177.936 176.600 -0.104 0.000 0.994 151 E CA 0.731 57.085 56.400 -0.078 0.000 0.801 151 E CB -1.033 28.630 29.700 -0.063 0.000 0.743 151 E HN 0.650 nan 8.360 nan 0.000 0.453 155 P HA -0.106 nan 4.420 nan 0.000 0.217 155 P C 1.132 178.379 177.300 -0.088 0.000 1.150 155 P CA 1.337 64.367 63.100 -0.116 0.000 0.832 155 P CB -0.192 31.378 31.700 -0.217 0.000 0.787 156 Y N -0.418 119.854 120.300 -0.047 0.000 2.181 156 Y HA -0.104 4.445 4.550 -0.001 0.000 0.288 156 Y C 2.749 178.675 175.900 0.043 0.000 1.146 156 Y CA 1.638 59.744 58.100 0.011 0.000 1.164 156 Y CB -1.379 37.105 38.460 0.039 0.000 0.982 156 Y HN -0.049 nan 8.280 nan 0.000 0.515 157 G N -0.107 108.791 108.800 0.163 0.000 2.440 157 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 157 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 157 G C 1.545 176.593 174.900 0.247 0.000 1.154 157 G CA 1.069 46.236 45.100 0.112 0.000 0.767 157 G HN 0.272 nan 8.290 nan 0.000 0.552 158 E N 0.335 120.620 120.200 0.142 0.000 2.077 158 E HA -0.015 4.335 4.350 -0.001 0.000 0.193 158 E C 1.701 178.389 176.600 0.147 0.000 0.989 158 E CA 0.104 56.601 56.400 0.162 0.000 0.800 158 E CB -0.344 29.399 29.700 0.071 0.000 0.746 158 E HN 0.367 nan 8.360 nan 0.000 0.452 163 V N 1.801 121.727 119.914 0.020 0.000 2.295 163 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 163 V C 2.538 178.615 176.094 -0.028 0.000 1.049 163 V CA 2.284 64.579 62.300 -0.009 0.000 1.024 163 V CB -0.686 31.146 31.823 0.014 0.000 0.648 163 V HN 0.468 nan 8.190 nan 0.000 0.447 164 A N 0.086 122.904 122.820 -0.003 0.000 1.883 164 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 164 A C 2.370 179.941 177.584 -0.022 0.000 1.186 164 A CA 1.977 54.007 52.037 -0.012 0.000 0.624 164 A CB -0.552 18.425 19.000 -0.038 0.000 0.822 164 A HN 0.505 nan 8.150 nan 0.000 0.444 165 R N -0.931 119.555 120.500 -0.024 0.000 2.105 165 R HA -0.097 4.243 4.340 -0.001 0.000 0.239 165 R C 2.431 178.722 176.300 -0.015 0.000 1.135 165 R CA 1.445 57.534 56.100 -0.019 0.000 0.967 165 R CB -0.304 29.988 30.300 -0.013 0.000 0.861 165 R HN 0.495 nan 8.270 nan 0.000 0.442 166 R N 0.393 120.872 120.500 -0.035 0.000 2.090 166 R HA -0.084 4.256 4.340 -0.001 0.000 0.228 166 R C 1.678 177.927 176.300 -0.084 0.000 1.110 166 R CA 1.294 57.362 56.100 -0.054 0.000 0.973 166 R CB -0.101 30.147 30.300 -0.087 0.000 0.869 166 R HN 0.260 nan 8.270 nan 0.000 0.440 167 D N 0.974 121.287 120.400 -0.144 0.000 2.084 167 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 167 D C 2.042 178.388 176.300 0.077 0.000 0.990 167 D CA 1.181 55.042 54.000 -0.231 0.000 0.826 167 D CB -0.278 40.445 40.800 -0.129 0.000 0.971 167 D HN 0.187 nan 8.370 nan 0.000 0.453 168 L N 0.858 122.130 121.223 0.082 0.000 2.083 168 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 168 L C 2.038 178.956 176.870 0.079 0.000 1.083 168 L CA 0.934 55.832 54.840 0.097 0.000 0.752 168 L CB -0.372 41.716 42.059 0.048 0.000 0.899 168 L HN -0.108 nan 8.230 nan 0.000 0.433 169 D N -0.149 120.289 120.400 0.063 0.000 2.144 169 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 169 D C 0.927 177.282 176.300 0.092 0.000 0.984 169 D CA 0.752 54.786 54.000 0.056 0.000 0.834 169 D CB -0.168 40.658 40.800 0.043 0.000 0.955 169 D HN 0.066 nan 8.370 nan 0.000 0.465 173 T N -1.686 112.807 114.554 -0.102 0.000 3.053 173 T HA -0.022 4.328 4.350 -0.001 0.000 0.236 173 T C 1.746 176.366 174.700 -0.133 0.000 0.996 173 T CA 1.144 63.190 62.100 -0.090 0.000 1.185 173 T CB -0.431 68.411 68.868 -0.043 0.000 0.892 173 T HN 0.090 nan 8.240 nan 0.000 0.432 174 H N 2.879 121.727 119.070 -0.370 0.000 2.387 174 H HA 0.260 4.816 4.556 -0.001 0.000 0.299 174 H C 1.332 176.515 175.328 -0.242 0.000 1.099 174 H CA 1.487 57.305 56.048 -0.382 0.000 1.315 174 H CB -0.444 28.825 29.762 -0.822 0.000 1.380 174 H HN 0.538 nan 8.280 nan 0.000 0.513 175 A N -0.209 122.415 122.820 -0.328 0.000 2.985 175 A HA 0.314 4.633 4.320 -0.001 0.000 0.303 175 A C 1.718 179.208 177.584 -0.157 0.000 1.048 175 A CA 0.243 52.119 52.037 -0.268 0.000 1.016 175 A CB -0.459 18.435 19.000 -0.177 0.000 1.118 175 A HN 0.513 nan 8.150 nan 0.000 0.529 176 S N 0.089 115.704 115.700 -0.142 0.000 2.420 176 S HA -0.162 4.307 4.470 -0.001 0.000 0.237 176 S C 0.921 175.476 174.600 -0.074 0.000 1.023 176 S CA 1.601 59.746 58.200 -0.091 0.000 0.991 176 S CB -0.138 63.016 63.200 -0.077 0.000 0.792 176 S HN 0.500 nan 8.310 nan 0.000 0.488 177 E N 1.410 121.560 120.200 -0.083 0.000 2.474 177 E HA 0.459 4.808 4.350 -0.001 0.000 0.195 177 E C 0.654 177.217 176.600 -0.061 0.000 1.039 177 E CA 0.343 56.705 56.400 -0.064 0.000 0.881 177 E CB 0.037 29.702 29.700 -0.059 0.000 0.970 177 E HN 0.682 nan 8.360 nan 0.000 0.486 178 A N 1.581 124.359 122.820 -0.070 0.000 2.407 178 A HA 0.056 4.376 4.320 -0.001 0.000 0.248 178 A C 0.636 178.189 177.584 -0.052 0.000 1.082 178 A CA -0.283 51.717 52.037 -0.062 0.000 0.785 178 A CB 0.442 19.404 19.000 -0.063 0.000 1.020 178 A HN -0.023 nan 8.150 nan 0.000 0.489 179 E N 0.985 121.154 120.200 -0.051 0.000 2.392 179 E HA 0.003 4.352 4.350 -0.001 0.000 0.264 179 E C 0.384 176.958 176.600 -0.044 0.000 1.024 179 E CA -0.324 56.047 56.400 -0.048 0.000 0.903 179 E CB 0.529 30.198 29.700 -0.052 0.000 0.963 179 E HN 0.551 nan 8.360 nan 0.000 0.432 180 K N 3.115 123.490 120.400 -0.041 0.000 2.020 180 K HA -0.135 4.184 4.320 -0.001 0.000 0.212 180 K C 1.983 178.558 176.600 -0.041 0.000 1.050 180 K CA 1.248 57.512 56.287 -0.038 0.000 0.929 180 K CB -0.832 31.645 32.500 -0.038 0.000 0.714 180 K HN 0.368 nan 8.250 nan 0.000 0.443 181 V N 1.644 121.529 119.914 -0.047 0.000 2.282 181 V HA -0.218 3.902 4.120 -0.001 0.000 0.249 181 V C 1.502 177.568 176.094 -0.047 0.000 1.057 181 V CA 1.393 63.661 62.300 -0.053 0.000 1.032 181 V CB -0.443 31.347 31.823 -0.055 0.000 0.645 181 V HN 0.400 nan 8.190 nan 0.000 0.447 185 V N 1.320 121.219 119.914 -0.025 0.000 2.407 185 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 185 V C 2.985 179.063 176.094 -0.027 0.000 1.055 185 V CA 2.617 64.901 62.300 -0.027 0.000 1.049 185 V CB -0.941 30.861 31.823 -0.035 0.000 0.662 185 V HN 0.730 nan 8.190 nan 0.000 0.455 186 A N -0.019 122.781 122.820 -0.033 0.000 1.898 186 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 186 A C 2.405 179.933 177.584 -0.093 0.000 1.181 186 A CA 1.889 53.889 52.037 -0.060 0.000 0.620 186 A CB -0.753 18.220 19.000 -0.046 0.000 0.819 186 A HN 0.566 nan 8.150 nan 0.000 0.442 187 A N -0.264 122.551 122.820 -0.008 0.000 2.019 187 A HA 0.207 4.526 4.320 -0.001 0.000 0.219 187 A C 2.345 179.969 177.584 0.066 0.000 1.164 187 A CA 1.766 53.851 52.037 0.080 0.000 0.644 187 A CB -0.764 18.370 19.000 0.224 0.000 0.805 187 A HN 1.037 nan 8.150 nan 0.000 0.449 188 A N -0.483 122.355 122.820 0.030 0.000 2.067 188 A HA 0.156 4.476 4.320 -0.001 0.000 0.219 188 A C 1.991 179.585 177.584 0.016 0.000 1.158 188 A CA 1.910 53.972 52.037 0.041 0.000 0.661 188 A CB -0.506 18.516 19.000 0.037 0.000 0.801 188 A HN 1.224 nan 8.150 nan 0.000 0.452 189 V N -4.862 115.025 119.914 -0.044 0.000 3.539 189 V HA 0.212 4.332 4.120 -0.001 0.000 0.262 189 V C 1.863 177.879 176.094 -0.131 0.000 1.381 189 V CA 0.613 62.879 62.300 -0.056 0.000 1.060 189 V CB -0.373 31.423 31.823 -0.046 0.000 0.842 189 V HN 0.139 nan 8.190 nan 0.000 0.445 190 L N 0.457 121.507 121.223 -0.289 0.000 2.079 190 L HA 0.111 4.451 4.340 -0.001 0.000 0.210 190 L C 1.923 178.462 176.870 -0.551 0.000 1.081 190 L CA 2.382 56.906 54.840 -0.525 0.000 0.752 190 L CB -0.583 40.941 42.059 -0.892 0.000 0.896 190 L HN 0.418 nan 8.230 nan 0.000 0.433 191 F N -1.812 118.150 119.950 0.020 0.000 2.695 191 F HA 0.195 4.722 4.527 -0.001 0.000 0.303 191 F C 2.144 177.946 175.800 0.003 0.000 1.091 191 F CA -0.214 57.786 58.000 0.000 0.000 1.300 191 F CB -0.664 38.332 39.000 -0.007 0.000 1.071 191 F HN 0.085 nan 8.300 nan 0.000 0.578 192 Q N 0.818 120.686 119.800 0.114 0.000 2.050 192 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 192 Q C -0.464 175.578 176.000 0.068 0.000 0.980 192 Q CA 1.756 57.609 55.803 0.083 0.000 0.840 192 Q CB -1.348 27.418 28.738 0.047 0.000 0.898 192 Q HN 0.284 nan 8.270 nan 0.000 0.424 193 P HA -0.157 nan 4.420 nan 0.000 0.216 193 P C 1.543 178.876 177.300 0.054 0.000 1.153 193 P CA 0.994 64.119 63.100 0.042 0.000 0.848 193 P CB -0.006 31.709 31.700 0.025 0.000 0.787 194 V N -0.942 119.015 119.914 0.072 0.000 2.548 194 V HA -0.147 3.973 4.120 -0.001 0.000 0.249 194 V C 1.981 178.114 176.094 0.066 0.000 1.055 194 V CA 1.535 63.875 62.300 0.066 0.000 1.065 194 V CB -0.974 30.896 31.823 0.079 0.000 0.681 194 V HN -0.056 nan 8.190 nan 0.000 0.462 195 L N 0.244 121.518 121.223 0.085 0.000 2.109 195 L HA -0.015 4.325 4.340 -0.001 0.000 0.207 195 L C 2.530 179.457 176.870 0.094 0.000 1.086 195 L CA 2.140 57.028 54.840 0.079 0.000 0.760 195 L CB -1.268 40.841 42.059 0.083 0.000 0.910 195 L HN 0.370 nan 8.230 nan 0.000 0.437 196 R N -0.308 120.243 120.500 0.085 0.000 2.075 196 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 196 R C 2.206 178.571 176.300 0.109 0.000 1.126 196 R CA 1.378 57.537 56.100 0.098 0.000 0.963 196 R CB -0.169 30.170 30.300 0.065 0.000 0.858 196 R HN 0.267 nan 8.270 nan 0.000 0.435 197 A N 1.343 124.206 122.820 0.072 0.000 1.877 197 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 197 A C 2.233 179.847 177.584 0.050 0.000 1.186 197 A CA 1.292 53.360 52.037 0.051 0.000 0.620 197 A CB -0.620 18.401 19.000 0.036 0.000 0.822 197 A HN 0.369 nan 8.150 nan 0.000 0.443 198 L N -1.356 119.903 121.223 0.060 0.000 2.046 198 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 198 L C 2.759 179.673 176.870 0.073 0.000 1.077 198 L CA 1.767 56.638 54.840 0.052 0.000 0.747 198 L CB -0.673 41.415 42.059 0.048 0.000 0.896 198 L HN 0.661 nan 8.230 nan 0.000 0.432 199 H N 0.742 119.829 119.070 0.027 0.000 2.326 199 H HA -0.124 4.432 4.556 -0.001 0.000 0.301 199 H C 2.389 177.737 175.328 0.034 0.000 1.081 199 H CA 1.541 57.612 56.048 0.038 0.000 1.334 199 H CB 0.220 30.011 29.762 0.049 0.000 1.385 199 H HN 0.243 nan 8.280 nan 0.000 0.504 200 R N -0.109 120.361 120.500 -0.050 0.000 2.096 200 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 200 R C 2.520 178.762 176.300 -0.097 0.000 1.127 200 R CA 1.202 57.242 56.100 -0.099 0.000 0.968 200 R CB -0.195 30.107 30.300 0.004 0.000 0.861 200 R HN 0.229 nan 8.270 nan 0.000 0.440 201 L N 0.514 121.706 121.223 -0.052 0.000 2.156 201 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 201 L C 2.174 179.011 176.870 -0.055 0.000 1.095 201 L CA 1.560 56.377 54.840 -0.039 0.000 0.770 201 L CB -0.451 41.598 42.059 -0.016 0.000 0.914 201 L HN 0.097 nan 8.230 nan 0.000 0.439 202 A N -1.157 121.618 122.820 -0.074 0.000 1.898 202 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 202 A C 2.176 179.704 177.584 -0.094 0.000 1.181 202 A CA 1.647 53.643 52.037 -0.068 0.000 0.620 202 A CB -0.478 18.495 19.000 -0.045 0.000 0.819 202 A HN 0.617 nan 8.150 nan 0.000 0.442 203 Q N -0.877 118.822 119.800 -0.170 0.000 2.084 203 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 203 Q C 2.115 178.082 176.000 -0.055 0.000 0.978 203 Q CA 1.569 57.295 55.803 -0.130 0.000 0.844 203 Q CB -0.163 28.456 28.738 -0.200 0.000 0.898 203 Q HN 0.851 nan 8.270 nan 0.000 0.426 204 E N 0.878 121.046 120.200 -0.054 0.000 2.051 204 E HA -0.265 4.084 4.350 -0.001 0.000 0.192 204 E C 1.902 178.489 176.600 -0.022 0.000 0.991 204 E CA 1.336 57.724 56.400 -0.020 0.000 0.799 204 E CB 0.110 29.799 29.700 -0.019 0.000 0.748 204 E HN 0.202 nan 8.360 nan 0.000 0.449 205 E N 0.907 121.087 120.200 -0.033 0.000 2.058 205 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 205 E C 1.898 178.466 176.600 -0.053 0.000 0.997 205 E CA 1.915 58.294 56.400 -0.036 0.000 0.801 205 E CB -0.238 29.441 29.700 -0.034 0.000 0.746 205 E HN 0.189 nan 8.360 nan 0.000 0.450 206 E N -0.204 119.960 120.200 -0.059 0.000 2.106 206 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 206 E C 2.017 178.527 176.600 -0.150 0.000 0.984 206 E CA 1.500 57.846 56.400 -0.090 0.000 0.806 206 E CB -0.446 29.215 29.700 -0.065 0.000 0.750 206 E HN 0.215 nan 8.360 nan 0.000 0.458 207 S N -0.159 115.495 115.700 -0.078 0.000 2.399 207 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 207 S C 1.921 176.473 174.600 -0.080 0.000 1.022 207 S CA 0.867 59.044 58.200 -0.038 0.000 0.983 207 S CB -0.332 62.966 63.200 0.164 0.000 0.803 207 S HN 0.499 nan 8.310 nan 0.000 0.480 208 A N 2.048 124.837 122.820 -0.051 0.000 1.898 208 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 208 A C 2.153 179.687 177.584 -0.083 0.000 1.181 208 A CA 1.080 53.095 52.037 -0.036 0.000 0.620 208 A CB -0.391 18.595 19.000 -0.023 0.000 0.819 208 A HN 0.419 nan 8.150 nan 0.000 0.442 209 R N -0.623 119.804 120.500 -0.122 0.000 2.066 209 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 209 R C 2.433 178.617 176.300 -0.193 0.000 1.131 209 R CA 1.538 57.561 56.100 -0.128 0.000 0.955 209 R CB -0.305 29.925 30.300 -0.116 0.000 0.851 209 R HN 0.477 nan 8.270 nan 0.000 0.432 210 R N -0.602 119.672 120.500 -0.377 0.000 2.093 210 R HA -0.051 4.289 4.340 -0.001 0.000 0.224 210 R C 1.475 177.484 176.300 -0.485 0.000 1.101 210 R CA 1.245 57.008 56.100 -0.562 0.000 0.979 210 R CB 0.029 29.720 30.300 -1.016 0.000 0.877 210 R HN 0.303 nan 8.270 nan 0.000 0.441 211 Y N -0.992 119.311 120.300 0.004 0.000 2.535 211 Y HA 0.392 4.942 4.550 -0.000 0.000 0.264 211 Y C 0.857 176.759 175.900 0.003 0.000 1.087 211 Y CA -0.102 58.001 58.100 0.005 0.000 1.285 211 Y CB 0.436 38.901 38.460 0.007 0.000 1.200 211 Y HN 0.150 nan 8.280 nan 0.000 0.514 212 G N 1.180 110.033 108.800 0.087 0.000 3.434 212 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.686 212 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.686 212 G C -1.208 173.728 174.900 0.061 0.000 1.099 212 G CA -0.810 44.323 45.100 0.055 0.000 0.931 212 G HN 0.138 nan 8.290 nan 0.000 0.520 213 I N 1.906 122.497 120.570 0.035 0.000 2.534 213 I HA 0.505 4.675 4.170 -0.001 0.000 0.288 213 I C -0.073 176.055 176.117 0.017 0.000 1.077 213 I CA -0.670 60.649 61.300 0.031 0.000 1.051 213 I CB 2.264 40.282 38.000 0.030 0.000 1.234 213 I HN 0.571 nan 8.210 nan 0.000 0.425 214 E N 5.783 125.993 120.200 0.016 0.000 2.369 214 E HA 0.614 4.964 4.350 -0.001 0.000 0.270 214 E C -1.302 175.303 176.600 0.009 0.000 0.909 214 E CA -0.952 55.454 56.400 0.010 0.000 0.775 214 E CB 3.172 32.878 29.700 0.010 0.000 1.270 214 E HN 0.373 nan 8.360 nan 0.000 0.445 215 L N 1.382 122.609 121.223 0.007 0.000 2.399 215 L HA 0.327 4.667 4.340 -0.001 0.000 0.266 215 L C 0.781 177.654 176.870 0.006 0.000 1.114 215 L CA -0.497 54.346 54.840 0.006 0.000 0.804 215 L CB 0.532 42.594 42.059 0.004 0.000 1.146 215 L HN 0.480 nan 8.230 nan 0.000 0.451 216 E N 0.000 120.203 120.200 0.005 0.000 2.725 216 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 216 E CA 0.000 56.403 56.400 0.005 0.000 0.976 216 E CB 0.000 29.703 29.700 0.004 0.000 0.812 216 E HN 0.000 nan 8.360 nan 0.000 0.440