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 2p7i_1_B DATA FIRST_RESID 21 DATA SEQUENCE YNFDFDVXHP FXVRAFTPFF RPGNLLELGS FKGDFTSRLQ EHFNDITCVE DATA SEQUENCE ASEEAISHAQ GRLKDGITYI HSRFEDAQLP RRYDNIVLTH VLEHIDDPVA DATA SEQUENCE LLKRINDDWL AEGGRLFLVC PNANAVSRQI AVKXGIISHN SAVTEAEFAH DATA SEQUENCE GHRCTYALDT LERDASRAGL QVTYRSGIFF KALANFQWDQ ILQTDILSKE DATA SEQUENCE YLDGCYQLGQ QYPDLCASIF LLCEKGINQ 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.991 175.900 0.151 0.000 1.272 21 Y CA 0.000 58.178 58.100 0.131 0.000 1.940 21 Y CB 0.000 38.537 38.460 0.128 0.000 1.050 22 N N 3.179 122.084 118.700 0.343 0.000 2.399 22 N HA 0.198 4.937 4.740 -0.001 0.000 0.280 22 N C 0.223 175.869 175.510 0.226 0.000 1.008 22 N CA -0.388 52.823 53.050 0.269 0.000 0.894 22 N CB 0.834 39.446 38.487 0.209 0.000 1.273 22 N HN 0.602 nan 8.380 nan 0.000 0.486 23 F N 4.419 124.402 119.950 0.055 0.000 2.126 23 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 23 F C 1.602 177.298 175.800 -0.174 0.000 1.096 23 F CA 1.710 59.644 58.000 -0.110 0.000 1.255 23 F CB 0.122 39.040 39.000 -0.137 0.000 0.997 23 F HN 0.582 nan 8.300 nan 0.000 0.479 24 D N -0.353 119.996 120.400 -0.084 0.000 2.117 24 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 24 D C 2.101 178.117 176.300 -0.473 0.000 0.987 24 D CA 1.648 55.506 54.000 -0.237 0.000 0.829 24 D CB -0.726 40.058 40.800 -0.027 0.000 0.961 24 D HN 0.405 nan 8.370 nan 0.000 0.460 25 F N 1.760 121.411 119.950 -0.498 0.000 2.219 25 F HA -0.048 4.478 4.527 -0.002 0.000 0.294 25 F C 1.646 177.241 175.800 -0.342 0.000 1.086 25 F CA 1.046 58.694 58.000 -0.585 0.000 1.330 25 F CB 0.142 38.991 39.000 -0.251 0.000 1.047 25 F HN -0.252 nan 8.300 nan 0.000 0.495 26 D N -0.149 120.030 120.400 -0.369 0.000 2.301 26 D HA 0.094 4.733 4.640 -0.001 0.000 0.206 26 D C 0.801 176.839 176.300 -0.435 0.000 0.979 26 D CA 0.623 54.387 54.000 -0.392 0.000 0.874 26 D CB 0.560 41.365 40.800 0.008 0.000 0.968 26 D HN 0.091 nan 8.370 nan 0.000 0.510 30 P HA -0.118 nan 4.420 nan 0.000 0.217 30 P C 0.528 177.597 177.300 -0.385 0.000 1.150 30 P CA 1.298 64.186 63.100 -0.352 0.000 0.832 30 P CB -0.032 31.358 31.700 -0.518 0.000 0.787 34 R N 1.398 121.765 120.500 -0.222 0.000 2.096 34 R HA -0.155 4.184 4.340 -0.001 0.000 0.240 34 R C 2.204 178.505 176.300 0.000 0.000 1.139 34 R CA 2.271 58.293 56.100 -0.130 0.000 0.952 34 R CB -0.338 29.820 30.300 -0.237 0.000 0.854 34 R HN 0.578 nan 8.270 nan 0.000 0.436 35 A N 0.146 123.001 122.820 0.058 0.000 1.940 35 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 35 A C 1.851 179.663 177.584 0.380 0.000 1.176 35 A CA 1.244 53.452 52.037 0.285 0.000 0.631 35 A CB -0.557 18.576 19.000 0.223 0.000 0.814 35 A HN 0.354 nan 8.150 nan 0.000 0.446 36 F N 0.375 120.266 119.950 -0.099 0.000 2.293 36 F HA -0.019 4.507 4.527 -0.001 0.000 0.297 36 F C 2.647 178.096 175.800 -0.584 0.000 1.089 36 F CA 1.023 58.885 58.000 -0.231 0.000 1.377 36 F CB -1.651 36.883 39.000 -0.778 0.000 1.051 36 F HN 0.131 nan 8.300 nan 0.000 0.511 37 T N 1.579 115.908 114.554 -0.375 0.000 2.665 37 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 37 T C -0.399 174.203 174.700 -0.164 0.000 1.035 37 T CA 1.770 63.666 62.100 -0.340 0.000 1.151 37 T CB -1.295 67.533 68.868 -0.068 0.000 0.862 37 T HN 0.116 nan 8.240 nan 0.000 0.438 38 P HA 0.031 nan 4.420 nan 0.000 0.225 38 P C 0.640 177.770 177.300 -0.284 0.000 1.148 38 P CA 0.867 63.774 63.100 -0.322 0.000 0.779 38 P CB -0.189 31.162 31.700 -0.582 0.000 0.780 39 F N -3.078 116.938 119.950 0.111 0.000 2.731 39 F HA 0.231 4.757 4.527 -0.001 0.000 0.298 39 F C 1.015 177.056 175.800 0.402 0.000 1.106 39 F CA -0.738 57.380 58.000 0.195 0.000 1.329 39 F CB -0.822 38.306 39.000 0.213 0.000 1.100 39 F HN -0.280 nan 8.300 nan 0.000 0.592 40 F N 2.413 122.689 119.950 0.544 0.000 2.629 40 F HA 0.097 4.623 4.527 -0.001 0.000 0.377 40 F C 1.157 177.179 175.800 0.370 0.000 1.101 40 F CA -0.348 57.939 58.000 0.477 0.000 1.301 40 F CB 0.150 39.335 39.000 0.307 0.000 1.062 40 F HN -0.195 nan 8.300 nan 0.000 0.583 41 R N 4.314 125.181 120.500 0.611 0.000 2.457 41 R HA 0.369 4.708 4.340 -0.001 0.000 0.284 41 R C -2.401 174.105 176.300 0.342 0.000 1.024 41 R CA -1.866 54.464 56.100 0.383 0.000 1.025 41 R CB 0.448 30.937 30.300 0.314 0.000 1.063 41 R HN 0.283 nan 8.270 nan 0.000 0.493 42 P HA 0.207 nan 4.420 nan 0.000 0.271 42 P C 0.332 177.748 177.300 0.194 0.000 1.218 42 P CA 0.257 63.458 63.100 0.168 0.000 0.780 42 P CB 0.912 32.672 31.700 0.100 0.000 0.901 43 G N 1.982 110.904 108.800 0.203 0.000 2.250 43 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.189 43 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.189 43 G C -1.002 174.025 174.900 0.212 0.000 1.298 43 G CA -0.207 44.989 45.100 0.161 0.000 1.246 43 G HN 0.859 nan 8.290 nan 0.000 0.513 44 N N -0.062 118.706 118.700 0.112 0.000 2.518 44 N HA 0.811 5.550 4.740 -0.001 0.000 0.284 44 N C -0.652 174.761 175.510 -0.163 0.000 1.230 44 N CA -0.629 52.447 53.050 0.043 0.000 0.941 44 N CB 1.962 40.487 38.487 0.064 0.000 1.219 44 N HN 1.238 nan 8.380 nan 0.000 0.560 45 L N -0.793 120.255 121.223 -0.291 0.000 2.401 45 L HA 0.619 4.958 4.340 -0.001 0.000 0.266 45 L C -1.772 174.919 176.870 -0.300 0.000 0.991 45 L CA -1.114 53.444 54.840 -0.470 0.000 0.818 45 L CB 1.793 43.229 42.059 -1.039 0.000 1.321 45 L HN 0.609 nan 8.230 nan 0.000 0.413 46 L N 3.655 124.660 121.223 -0.364 0.000 2.333 46 L HA 0.507 4.846 4.340 -0.001 0.000 0.280 46 L C -0.752 175.924 176.870 -0.324 0.000 1.004 46 L CA 0.125 54.636 54.840 -0.550 0.000 0.820 46 L CB 1.624 43.097 42.059 -0.976 0.000 1.247 46 L HN 0.705 nan 8.230 nan 0.000 0.416 47 E N 5.639 125.689 120.200 -0.250 0.000 2.073 47 E HA 0.346 4.695 4.350 -0.001 0.000 0.269 47 E C -1.448 175.112 176.600 -0.066 0.000 0.917 47 E CA -0.549 55.791 56.400 -0.100 0.000 0.757 47 E CB 0.803 30.491 29.700 -0.020 0.000 1.111 47 E HN 0.702 nan 8.360 nan 0.000 0.410 48 L N 4.112 125.300 121.223 -0.059 0.000 2.281 48 L HA 0.409 4.748 4.340 -0.001 0.000 0.285 48 L C 0.841 177.828 176.870 0.195 0.000 1.074 48 L CA 0.064 54.901 54.840 -0.004 0.000 0.817 48 L CB 1.191 43.066 42.059 -0.306 0.000 1.168 48 L HN 0.937 nan 8.230 nan 0.000 0.434 49 G N 1.869 110.931 108.800 0.437 0.000 2.452 49 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.275 49 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.275 49 G C 0.663 175.702 174.900 0.232 0.000 1.131 49 G CA 0.264 45.579 45.100 0.359 0.000 1.031 49 G HN 0.773 nan 8.290 nan 0.000 0.511 50 S N -0.800 115.033 115.700 0.221 0.000 2.522 50 S HA 0.327 4.796 4.470 -0.001 0.000 0.227 50 S C 1.519 176.299 174.600 0.300 0.000 0.986 50 S CA 0.852 59.182 58.200 0.218 0.000 0.929 50 S CB 0.111 63.408 63.200 0.161 0.000 0.769 50 S HN 1.733 nan 8.310 nan 0.000 0.529 51 F N 2.611 122.611 119.950 0.082 0.000 3.103 51 F HA -0.414 4.113 4.527 -0.001 0.000 0.250 51 F C 1.286 177.129 175.800 0.071 0.000 1.486 51 F CA 1.866 59.898 58.000 0.053 0.000 1.817 51 F CB -0.989 38.037 39.000 0.043 0.000 0.525 51 F HN 0.172 nan 8.300 nan 0.000 0.320 52 K N 1.029 121.310 120.400 -0.198 0.000 2.444 52 K HA 0.387 4.706 4.320 -0.001 0.000 0.193 52 K C 1.059 177.727 176.600 0.112 0.000 1.024 52 K CA 0.700 56.862 56.287 -0.209 0.000 1.077 52 K CB -0.242 31.983 32.500 -0.458 0.000 0.833 52 K HN 0.912 nan 8.250 nan 0.000 0.517 53 G N 1.745 110.653 108.800 0.180 0.000 2.141 53 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.231 53 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.231 53 G C 0.380 175.413 174.900 0.222 0.000 0.984 53 G CA 0.278 45.500 45.100 0.202 0.000 0.660 53 G HN 0.273 nan 8.290 nan 0.000 0.525 54 D N -0.432 120.137 120.400 0.282 0.000 2.144 54 D HA -0.049 4.590 4.640 -0.001 0.000 0.199 54 D C 1.862 178.392 176.300 0.383 0.000 0.984 54 D CA 1.143 55.373 54.000 0.384 0.000 0.834 54 D CB -0.069 41.026 40.800 0.493 0.000 0.955 54 D HN 0.441 nan 8.370 nan 0.000 0.465 55 F N 1.577 121.585 119.950 0.096 0.000 2.335 55 F HA -0.071 4.455 4.527 -0.001 0.000 0.296 55 F C 2.305 178.097 175.800 -0.013 0.000 1.091 55 F CA 0.919 58.861 58.000 -0.098 0.000 1.399 55 F CB -0.337 38.495 39.000 -0.279 0.000 1.067 55 F HN -0.168 nan 8.300 nan 0.000 0.520 56 T N -0.490 114.111 114.554 0.077 0.000 2.720 56 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 56 T C 2.292 176.958 174.700 -0.057 0.000 1.037 56 T CA 1.748 63.843 62.100 -0.007 0.000 1.144 56 T CB -0.856 68.041 68.868 0.049 0.000 0.864 56 T HN 0.433 nan 8.240 nan 0.000 0.444 57 S N 2.050 117.746 115.700 -0.006 0.000 2.399 57 S HA -0.134 4.335 4.470 -0.001 0.000 0.231 57 S C 2.071 176.631 174.600 -0.066 0.000 1.022 57 S CA 0.727 58.923 58.200 -0.007 0.000 0.983 57 S CB -0.395 62.836 63.200 0.051 0.000 0.803 57 S HN 0.497 nan 8.310 nan 0.000 0.480 58 R N 0.755 121.161 120.500 -0.156 0.000 2.090 58 R HA 0.240 4.580 4.340 -0.001 0.000 0.228 58 R C 2.352 178.562 176.300 -0.150 0.000 1.110 58 R CA 1.158 57.137 56.100 -0.202 0.000 0.973 58 R CB -0.578 29.502 30.300 -0.367 0.000 0.869 58 R HN 0.399 nan 8.270 nan 0.000 0.440 59 L N 0.903 121.978 121.223 -0.248 0.000 2.131 59 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 59 L C 2.348 179.244 176.870 0.045 0.000 1.092 59 L CA 1.263 56.047 54.840 -0.094 0.000 0.759 59 L CB -0.398 41.564 42.059 -0.163 0.000 0.903 59 L HN 0.259 nan 8.230 nan 0.000 0.435 60 Q N -0.228 119.564 119.800 -0.013 0.000 2.291 60 Q HA -0.189 4.150 4.340 -0.001 0.000 0.206 60 Q C 1.797 177.773 176.000 -0.040 0.000 0.976 60 Q CA 0.886 56.684 55.803 -0.009 0.000 0.875 60 Q CB 0.030 28.753 28.738 -0.025 0.000 0.927 60 Q HN 0.438 nan 8.270 nan 0.000 0.450 61 E N -0.377 119.791 120.200 -0.053 0.000 2.338 61 E HA -0.142 4.207 4.350 -0.001 0.000 0.197 61 E C 0.866 177.241 176.600 -0.374 0.000 1.007 61 E CA 1.100 57.393 56.400 -0.178 0.000 0.849 61 E CB 0.044 29.632 29.700 -0.187 0.000 0.774 61 E HN 0.558 nan 8.360 nan 0.000 0.506 62 H N -2.246 116.707 119.070 -0.196 0.000 2.855 62 H HA 0.274 4.829 4.556 -0.001 0.000 0.259 62 H C -0.382 174.496 175.328 -0.750 0.000 0.972 62 H CA 0.093 55.875 56.048 -0.442 0.000 1.213 62 H CB 0.575 30.025 29.762 -0.521 0.000 1.451 62 H HN -0.086 nan 8.280 nan 0.000 0.484 63 F N 0.975 120.849 119.950 -0.127 0.000 2.561 63 F HA 0.181 4.708 4.527 -0.001 0.000 0.313 63 F C 0.424 176.160 175.800 -0.107 0.000 1.126 63 F CA -1.208 56.709 58.000 -0.140 0.000 0.918 63 F CB 1.461 40.346 39.000 -0.191 0.000 1.199 63 F HN -0.006 nan 8.300 nan 0.000 0.444 64 N N -0.526 118.219 118.700 0.075 0.000 2.424 64 N HA -0.018 4.721 4.740 -0.001 0.000 0.178 64 N C -0.374 175.156 175.510 0.032 0.000 1.060 64 N CA 0.440 53.508 53.050 0.030 0.000 0.901 64 N CB 0.115 38.602 38.487 0.000 0.000 0.979 64 N HN 0.429 nan 8.380 nan 0.000 0.451 65 D N 0.469 120.908 120.400 0.066 0.000 2.464 65 D HA 0.379 5.018 4.640 -0.001 0.000 0.243 65 D C -1.091 175.202 176.300 -0.011 0.000 1.104 65 D CA -0.447 53.568 54.000 0.025 0.000 0.883 65 D CB 0.200 41.024 40.800 0.040 0.000 1.050 65 D HN 0.139 nan 8.370 nan 0.000 0.524 66 I N 2.040 122.570 120.570 -0.066 0.000 2.465 66 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 66 I C -0.023 175.991 176.117 -0.171 0.000 1.014 66 I CA -0.626 60.590 61.300 -0.140 0.000 1.093 66 I CB 2.414 40.323 38.000 -0.151 0.000 1.267 66 I HN 0.080 nan 8.210 nan 0.000 0.431 67 T N 4.380 118.812 114.554 -0.203 0.000 2.807 67 T HA 0.406 4.755 4.350 -0.001 0.000 0.279 67 T C -0.835 173.697 174.700 -0.281 0.000 0.993 67 T CA -0.330 61.629 62.100 -0.235 0.000 0.970 67 T CB 1.011 69.754 68.868 -0.208 0.000 0.950 67 T HN 0.509 nan 8.240 nan 0.000 0.441 68 C N 3.545 122.700 119.300 -0.242 0.000 2.340 68 C HA 0.667 5.126 4.460 -0.001 0.000 0.323 68 C C 0.057 175.020 174.990 -0.045 0.000 1.260 68 C CA -0.844 58.089 59.018 -0.141 0.000 1.464 68 C CB 0.401 28.063 27.740 -0.130 0.000 2.156 68 C HN 0.693 nan 8.230 nan 0.000 0.476 69 V N 3.476 123.387 119.914 -0.005 0.000 2.398 69 V HA 0.690 4.809 4.120 -0.001 0.000 0.286 69 V C -0.355 175.827 176.094 0.147 0.000 1.026 69 V CA -0.065 62.278 62.300 0.072 0.000 0.868 69 V CB 1.572 33.446 31.823 0.084 0.000 0.982 69 V HN 0.865 nan 8.190 nan 0.000 0.443 70 E N 3.608 123.873 120.200 0.109 0.000 2.321 70 E HA 0.691 5.040 4.350 -0.001 0.000 0.278 70 E C 0.152 176.810 176.600 0.096 0.000 0.902 70 E CA -0.021 56.436 56.400 0.095 0.000 0.758 70 E CB 2.011 31.799 29.700 0.147 0.000 1.213 70 E HN 0.540 nan 8.360 nan 0.000 0.426 71 A N 2.971 125.791 122.820 0.001 0.000 2.021 71 A HA 0.099 4.418 4.320 -0.001 0.000 0.216 71 A C 1.055 178.769 177.584 0.217 0.000 1.163 71 A CA 0.864 52.919 52.037 0.031 0.000 0.676 71 A CB -0.026 18.897 19.000 -0.129 0.000 0.818 71 A HN 0.401 nan 8.150 nan 0.000 0.453 72 S N -0.117 115.666 115.700 0.139 0.000 2.439 72 S HA 0.188 4.657 4.470 -0.001 0.000 0.282 72 S C 0.825 175.353 174.600 -0.120 0.000 1.170 72 S CA -0.244 57.999 58.200 0.073 0.000 1.054 72 S CB 0.772 64.023 63.200 0.086 0.000 0.956 72 S HN 0.497 nan 8.310 nan 0.000 0.490 73 E N 3.714 123.758 120.200 -0.261 0.000 2.085 73 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 73 E C 2.187 178.620 176.600 -0.280 0.000 0.994 73 E CA 1.651 57.733 56.400 -0.529 0.000 0.801 73 E CB -0.168 29.307 29.700 -0.375 0.000 0.743 73 E HN 0.933 nan 8.360 nan 0.000 0.453 74 E N 0.677 120.774 120.200 -0.172 0.000 2.031 74 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 74 E C 1.970 178.458 176.600 -0.187 0.000 0.994 74 E CA 1.521 57.834 56.400 -0.146 0.000 0.800 74 E CB -1.001 28.635 29.700 -0.105 0.000 0.752 74 E HN 0.447 nan 8.360 nan 0.000 0.447 75 A N 0.328 122.996 122.820 -0.254 0.000 1.883 75 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 75 A C 2.503 179.954 177.584 -0.222 0.000 1.186 75 A CA 1.650 53.444 52.037 -0.405 0.000 0.624 75 A CB -0.496 18.130 19.000 -0.623 0.000 0.822 75 A HN 0.577 nan 8.150 nan 0.000 0.444 76 I N -0.867 119.599 120.570 -0.174 0.000 2.394 76 I HA -0.176 3.994 4.170 -0.001 0.000 0.251 76 I C 2.665 178.640 176.117 -0.237 0.000 1.136 76 I CA 1.454 62.671 61.300 -0.138 0.000 1.425 76 I CB -0.009 37.914 38.000 -0.127 0.000 1.079 76 I HN 0.400 nan 8.210 nan 0.000 0.425 77 S N -0.350 115.216 115.700 -0.223 0.000 2.371 77 S HA -0.295 4.174 4.470 -0.001 0.000 0.224 77 S C 2.048 176.549 174.600 -0.165 0.000 1.029 77 S CA 1.643 59.712 58.200 -0.217 0.000 0.978 77 S CB -0.385 62.713 63.200 -0.170 0.000 0.833 77 S HN 0.685 nan 8.310 nan 0.000 0.466 78 H N 1.010 119.957 119.070 -0.204 0.000 2.319 78 H HA 0.004 4.560 4.556 -0.001 0.000 0.299 78 H C 2.150 177.395 175.328 -0.139 0.000 1.092 78 H CA 2.002 57.949 56.048 -0.168 0.000 1.302 78 H CB -0.637 29.012 29.762 -0.189 0.000 1.373 78 H HN 0.424 nan 8.280 nan 0.000 0.497 79 A N 0.448 123.287 122.820 0.033 0.000 1.873 79 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 79 A C 2.355 179.909 177.584 -0.050 0.000 1.193 79 A CA 2.117 54.188 52.037 0.056 0.000 0.629 79 A CB -1.059 18.040 19.000 0.164 0.000 0.826 79 A HN 0.693 nan 8.150 nan 0.000 0.447 80 Q N -1.142 118.481 119.800 -0.295 0.000 2.112 80 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 80 Q C 2.147 178.030 176.000 -0.195 0.000 0.987 80 Q CA 1.638 57.176 55.803 -0.440 0.000 0.858 80 Q CB -0.500 27.857 28.738 -0.636 0.000 0.905 80 Q HN 0.694 nan 8.270 nan 0.000 0.420 81 G N 0.313 108.989 108.800 -0.206 0.000 2.421 81 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.216 81 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.216 81 G C 1.394 176.203 174.900 -0.152 0.000 1.171 81 G CA 0.881 45.873 45.100 -0.179 0.000 0.775 81 G HN 0.277 nan 8.290 nan 0.000 0.543 82 R N -0.540 119.850 120.500 -0.183 0.000 2.093 82 R HA 0.224 4.563 4.340 -0.001 0.000 0.224 82 R C 0.857 177.137 176.300 -0.033 0.000 1.101 82 R CA 0.006 56.028 56.100 -0.130 0.000 0.979 82 R CB -0.266 29.930 30.300 -0.173 0.000 0.877 82 R HN 0.276 nan 8.270 nan 0.000 0.441 83 L N 1.194 122.428 121.223 0.019 0.000 2.456 83 L HA 0.187 4.526 4.340 -0.001 0.000 0.257 83 L C 0.497 177.395 176.870 0.048 0.000 1.162 83 L CA -0.640 54.235 54.840 0.058 0.000 0.808 83 L CB 1.158 43.291 42.059 0.123 0.000 1.136 83 L HN -0.070 nan 8.230 nan 0.000 0.466 84 K N -0.027 120.393 120.400 0.032 0.000 2.118 84 K HA 0.304 4.623 4.320 -0.001 0.000 0.240 84 K C 0.009 176.628 176.600 0.032 0.000 1.035 84 K CA 0.078 56.377 56.287 0.020 0.000 0.899 84 K CB 0.386 32.886 32.500 0.001 0.000 1.085 84 K HN 0.797 nan 8.250 nan 0.000 0.498 85 D N -1.183 119.229 120.400 0.020 0.000 2.363 85 D HA 0.417 5.056 4.640 -0.001 0.000 0.240 85 D C 1.132 177.434 176.300 0.003 0.000 1.236 85 D CA 0.084 54.098 54.000 0.023 0.000 0.927 85 D CB -0.153 40.655 40.800 0.014 0.000 1.150 85 D HN 1.202 nan 8.370 nan 0.000 0.458 86 G N -1.152 107.646 108.800 -0.004 0.000 2.130 86 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.216 86 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.216 86 G C 0.051 174.907 174.900 -0.073 0.000 0.999 86 G CA 0.216 45.300 45.100 -0.026 0.000 0.686 86 G HN 0.749 nan 8.290 nan 0.000 0.515 87 I N 1.575 122.071 120.570 -0.123 0.000 2.378 87 I HA 0.408 4.577 4.170 -0.001 0.000 0.291 87 I C 0.392 176.299 176.117 -0.350 0.000 0.992 87 I CA -0.395 60.706 61.300 -0.331 0.000 1.154 87 I CB 1.342 38.968 38.000 -0.624 0.000 1.315 87 I HN -0.021 nan 8.210 nan 0.000 0.448 88 T N 6.736 121.107 114.554 -0.305 0.000 2.744 88 T HA 0.437 4.786 4.350 -0.001 0.000 0.291 88 T C -0.457 174.070 174.700 -0.288 0.000 0.957 88 T CA -0.148 61.840 62.100 -0.186 0.000 1.002 88 T CB 0.098 68.924 68.868 -0.071 0.000 0.919 88 T HN 0.143 nan 8.240 nan 0.000 0.468 89 Y N 2.623 122.921 120.300 -0.003 0.000 2.320 89 Y HA 0.565 5.114 4.550 -0.002 0.000 0.334 89 Y C 0.409 176.317 175.900 0.013 0.000 1.055 89 Y CA -1.072 57.029 58.100 0.000 0.000 1.143 89 Y CB 0.850 39.310 38.460 -0.001 0.000 1.193 89 Y HN 0.484 nan 8.280 nan 0.000 0.477 90 I N 3.309 123.969 120.570 0.150 0.000 2.439 90 I HA 0.129 4.298 4.170 -0.001 0.000 0.283 90 I C -0.589 175.620 176.117 0.154 0.000 1.023 90 I CA -0.463 60.903 61.300 0.109 0.000 1.100 90 I CB 1.112 39.127 38.000 0.026 0.000 1.238 90 I HN 0.666 nan 8.210 nan 0.000 0.445 91 H N 6.457 125.552 119.070 0.042 0.000 2.820 91 H HA 0.509 5.064 4.556 -0.001 0.000 0.278 91 H C -0.901 174.428 175.328 0.002 0.000 1.142 91 H CA 0.028 56.087 56.048 0.018 0.000 1.346 91 H CB 0.869 30.637 29.762 0.009 0.000 1.438 91 H HN 0.585 nan 8.280 nan 0.000 0.473 92 S N 4.384 120.041 115.700 -0.072 0.000 2.567 92 S HA 0.331 4.800 4.470 -0.001 0.000 0.270 92 S C -1.023 173.484 174.600 -0.156 0.000 1.152 92 S CA -0.937 57.175 58.200 -0.147 0.000 0.835 92 S CB 1.360 64.538 63.200 -0.037 0.000 1.115 92 S HN 0.777 nan 8.310 nan 0.000 0.459 93 R N 1.231 121.638 120.500 -0.155 0.000 2.582 93 R HA 0.331 4.670 4.340 -0.001 0.000 0.271 93 R C 0.434 176.708 176.300 -0.044 0.000 1.078 93 R CA -0.288 55.691 56.100 -0.202 0.000 1.127 93 R CB 0.111 30.343 30.300 -0.113 0.000 1.038 93 R HN 0.579 nan 8.270 nan 0.000 0.500 94 F N 1.562 121.579 119.950 0.113 0.000 2.171 94 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 94 F C 2.431 178.370 175.800 0.231 0.000 1.090 94 F CA 1.271 59.399 58.000 0.213 0.000 1.293 94 F CB -0.435 38.701 39.000 0.227 0.000 1.013 94 F HN 0.615 nan 8.300 nan 0.000 0.486 95 E N -0.137 120.237 120.200 0.289 0.000 2.268 95 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 95 E C 0.617 177.306 176.600 0.147 0.000 0.995 95 E CA 1.467 57.975 56.400 0.179 0.000 0.836 95 E CB -0.547 29.219 29.700 0.111 0.000 0.763 95 E HN 0.396 nan 8.360 nan 0.000 0.491 96 D N 1.187 121.670 120.400 0.139 0.000 2.360 96 D HA 0.168 4.807 4.640 -0.001 0.000 0.210 96 D C 0.347 176.734 176.300 0.145 0.000 1.047 96 D CA 0.315 54.377 54.000 0.104 0.000 0.854 96 D CB 0.316 41.142 40.800 0.045 0.000 0.936 96 D HN 0.189 nan 8.370 nan 0.000 0.514 97 A N 1.296 124.256 122.820 0.234 0.000 2.492 97 A HA 0.148 4.467 4.320 -0.001 0.000 0.254 97 A C 0.339 178.103 177.584 0.299 0.000 1.091 97 A CA 0.055 52.237 52.037 0.242 0.000 0.768 97 A CB 0.343 19.509 19.000 0.277 0.000 1.028 97 A HN -0.099 nan 8.150 nan 0.000 0.498 98 Q N 2.741 122.656 119.800 0.193 0.000 2.394 98 Q HA 0.415 4.754 4.340 -0.001 0.000 0.259 98 Q C -1.004 175.093 176.000 0.162 0.000 1.021 98 Q CA -0.038 55.884 55.803 0.199 0.000 0.805 98 Q CB 1.530 30.345 28.738 0.128 0.000 1.226 98 Q HN 0.711 nan 8.270 nan 0.000 0.476 99 L N 3.914 125.266 121.223 0.216 0.000 2.343 99 L HA 0.385 4.724 4.340 -0.001 0.000 0.275 99 L C -0.925 176.035 176.870 0.150 0.000 1.056 99 L CA -1.616 53.303 54.840 0.132 0.000 0.804 99 L CB 0.870 42.946 42.059 0.028 0.000 1.203 99 L HN 0.352 nan 8.230 nan 0.000 0.440 100 P HA 0.049 nan 4.420 nan 0.000 0.241 100 P C 0.119 177.425 177.300 0.010 0.000 1.191 100 P CA 0.654 63.789 63.100 0.058 0.000 0.771 100 P CB 0.576 32.301 31.700 0.041 0.000 0.929 101 R N -1.320 119.162 120.500 -0.030 0.000 2.747 101 R HA 0.477 4.816 4.340 -0.001 0.000 0.272 101 R C -0.672 175.429 176.300 -0.333 0.000 1.032 101 R CA -0.749 55.212 56.100 -0.232 0.000 0.896 101 R CB 1.750 31.802 30.300 -0.415 0.000 1.253 101 R HN -0.232 nan 8.270 nan 0.000 0.461 102 R N 0.399 120.668 120.500 -0.385 0.000 2.674 102 R HA 0.452 4.791 4.340 -0.001 0.000 0.266 102 R C -1.191 174.731 176.300 -0.630 0.000 1.016 102 R CA -0.626 55.307 56.100 -0.279 0.000 1.062 102 R CB 1.182 31.465 30.300 -0.029 0.000 1.142 102 R HN 0.417 nan 8.270 nan 0.000 0.517 103 Y N -0.512 119.814 120.300 0.044 0.000 2.462 103 Y HA 0.179 4.728 4.550 -0.001 0.000 0.346 103 Y C 0.583 176.502 175.900 0.031 0.000 0.976 103 Y CA -0.818 57.285 58.100 0.005 0.000 1.044 103 Y CB 1.786 40.221 38.460 -0.041 0.000 1.230 103 Y HN 0.563 nan 8.280 nan 0.000 0.455 104 D N 0.562 121.051 120.400 0.148 0.000 2.234 104 D HA -0.041 4.598 4.640 -0.001 0.000 0.205 104 D C -0.385 176.028 176.300 0.189 0.000 0.962 104 D CA 1.194 55.280 54.000 0.143 0.000 0.855 104 D CB 0.389 41.271 40.800 0.136 0.000 0.951 104 D HN 0.509 nan 8.370 nan 0.000 0.500 105 N N 0.455 119.242 118.700 0.145 0.000 2.371 105 N HA 0.375 5.114 4.740 -0.001 0.000 0.291 105 N C -0.839 174.726 175.510 0.092 0.000 1.053 105 N CA -0.333 52.834 53.050 0.195 0.000 0.870 105 N CB 2.887 41.364 38.487 -0.017 0.000 1.503 105 N HN -0.084 nan 8.380 nan 0.000 0.485 106 I N 1.656 122.345 120.570 0.199 0.000 2.436 106 I HA 0.351 4.520 4.170 -0.001 0.000 0.289 106 I C -0.430 175.767 176.117 0.134 0.000 1.010 106 I CA -0.988 60.357 61.300 0.076 0.000 1.098 106 I CB 2.321 40.365 38.000 0.073 0.000 1.266 106 I HN 0.025 nan 8.210 nan 0.000 0.434 107 V N 7.156 127.086 119.914 0.026 0.000 2.370 107 V HA 0.367 4.486 4.120 -0.001 0.000 0.283 107 V C -0.462 175.655 176.094 0.040 0.000 1.023 107 V CA -0.515 61.822 62.300 0.061 0.000 0.857 107 V CB 1.900 33.790 31.823 0.111 0.000 0.985 107 V HN 0.423 nan 8.190 nan 0.000 0.443 108 L N 5.602 126.857 121.223 0.053 0.000 2.462 108 L HA 0.554 4.893 4.340 -0.001 0.000 0.255 108 L C -0.058 176.855 176.870 0.071 0.000 1.076 108 L CA 0.455 55.311 54.840 0.025 0.000 0.920 108 L CB 1.424 43.470 42.059 -0.022 0.000 1.214 108 L HN 0.672 nan 8.230 nan 0.000 0.472 109 T N 1.996 116.581 114.554 0.053 0.000 2.770 109 T HA 0.358 4.707 4.350 -0.001 0.000 0.283 109 T C 0.053 174.838 174.700 0.142 0.000 0.988 109 T CA -0.173 61.961 62.100 0.056 0.000 0.957 109 T CB 0.437 69.171 68.868 -0.223 0.000 0.930 109 T HN 0.579 nan 8.240 nan 0.000 0.443 110 H N 1.385 120.475 119.070 0.034 0.000 2.692 110 H HA -0.145 4.410 4.556 -0.001 0.000 0.316 110 H C 0.459 175.870 175.328 0.138 0.000 1.176 110 H CA -0.101 56.004 56.048 0.095 0.000 1.142 110 H CB -1.227 28.600 29.762 0.107 0.000 1.475 110 H HN 0.376 nan 8.280 nan 0.000 0.423 111 V N -0.584 119.460 119.914 0.218 0.000 3.250 111 V HA -0.077 4.042 4.120 -0.001 0.000 0.240 111 V C 1.970 178.206 176.094 0.237 0.000 1.275 111 V CA 0.756 63.182 62.300 0.210 0.000 1.206 111 V CB 0.119 32.037 31.823 0.158 0.000 0.976 111 V HN 0.225 nan 8.190 nan 0.000 0.467 112 L N 1.892 123.208 121.223 0.155 0.000 2.187 112 L HA -0.147 4.192 4.340 -0.001 0.000 0.213 112 L C 2.568 179.580 176.870 0.236 0.000 1.100 112 L CA 2.207 57.140 54.840 0.154 0.000 0.765 112 L CB -0.507 41.581 42.059 0.048 0.000 0.904 112 L HN 0.584 nan 8.230 nan 0.000 0.437 113 E N -1.844 118.463 120.200 0.179 0.000 2.418 113 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 113 E C 1.259 177.761 176.600 -0.165 0.000 1.026 113 E CA 1.326 57.710 56.400 -0.026 0.000 0.862 113 E CB -0.618 28.910 29.700 -0.287 0.000 0.799 113 E HN 0.641 nan 8.360 nan 0.000 0.518 114 H N 0.007 119.062 119.070 -0.026 0.000 2.539 114 H HA 0.246 4.801 4.556 -0.001 0.000 0.269 114 H C 0.167 175.505 175.328 0.018 0.000 0.980 114 H CA -0.074 55.967 56.048 -0.013 0.000 1.152 114 H CB 0.435 30.196 29.762 -0.003 0.000 1.407 114 H HN 0.063 nan 8.280 nan 0.000 0.564 115 I N 1.370 122.037 120.570 0.161 0.000 2.331 115 I HA -0.005 4.164 4.170 -0.001 0.000 0.292 115 I C 0.628 176.799 176.117 0.091 0.000 0.998 115 I CA -0.317 61.071 61.300 0.146 0.000 1.267 115 I CB 1.579 39.686 38.000 0.179 0.000 1.386 115 I HN 0.194 nan 8.210 nan 0.000 0.476 116 D N 2.868 123.312 120.400 0.074 0.000 2.117 116 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 116 D C 0.597 176.932 176.300 0.058 0.000 0.987 116 D CA 1.751 55.784 54.000 0.055 0.000 0.829 116 D CB 0.286 41.116 40.800 0.049 0.000 0.961 116 D HN 0.478 nan 8.370 nan 0.000 0.460 117 D N -0.406 120.035 120.400 0.069 0.000 2.434 117 D HA 0.111 4.750 4.640 -0.001 0.000 0.275 117 D C -1.742 174.601 176.300 0.072 0.000 1.172 117 D CA -1.983 52.054 54.000 0.061 0.000 0.916 117 D CB 1.430 42.260 40.800 0.049 0.000 1.041 117 D HN -0.061 nan 8.370 nan 0.000 0.501 118 P HA -0.115 nan 4.420 nan 0.000 0.217 118 P C 1.611 178.946 177.300 0.057 0.000 1.151 118 P CA 0.358 63.518 63.100 0.101 0.000 0.828 118 P CB 0.628 32.438 31.700 0.183 0.000 0.788 119 V N 0.971 120.914 119.914 0.049 0.000 2.407 119 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 119 V C 2.825 178.915 176.094 -0.007 0.000 1.055 119 V CA 2.163 64.473 62.300 0.017 0.000 1.049 119 V CB -1.708 30.125 31.823 0.017 0.000 0.662 119 V HN 0.116 nan 8.190 nan 0.000 0.455 120 A N -0.312 122.509 122.820 0.002 0.000 1.969 120 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 120 A C 2.126 179.684 177.584 -0.043 0.000 1.169 120 A CA 1.810 53.837 52.037 -0.018 0.000 0.635 120 A CB -0.431 18.570 19.000 0.001 0.000 0.810 120 A HN 0.458 nan 8.150 nan 0.000 0.445 121 L N -0.289 120.925 121.223 -0.015 0.000 2.072 121 L HA -0.006 4.333 4.340 -0.001 0.000 0.205 121 L C 2.166 178.984 176.870 -0.086 0.000 1.079 121 L CA 1.585 56.402 54.840 -0.037 0.000 0.752 121 L CB -0.513 41.550 42.059 0.008 0.000 0.906 121 L HN 0.369 nan 8.230 nan 0.000 0.436 122 L N -0.423 120.764 121.223 -0.061 0.000 2.141 122 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 122 L C 2.605 179.421 176.870 -0.090 0.000 1.094 122 L CA 1.420 56.220 54.840 -0.067 0.000 0.763 122 L CB -0.600 41.426 42.059 -0.054 0.000 0.908 122 L HN 0.341 nan 8.230 nan 0.000 0.437 123 K N 0.303 120.643 120.400 -0.100 0.000 2.057 123 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 123 K C 2.317 178.798 176.600 -0.198 0.000 1.050 123 K CA 0.940 57.157 56.287 -0.117 0.000 0.935 123 K CB 0.087 32.532 32.500 -0.091 0.000 0.715 123 K HN 0.184 nan 8.250 nan 0.000 0.439 124 R N 0.459 120.782 120.500 -0.295 0.000 2.081 124 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 124 R C 2.354 178.277 176.300 -0.629 0.000 1.131 124 R CA 1.554 57.306 56.100 -0.580 0.000 0.960 124 R CB -0.406 29.380 30.300 -0.857 0.000 0.856 124 R HN 0.292 nan 8.270 nan 0.000 0.436 125 I N 0.884 121.260 120.570 -0.322 0.000 2.226 125 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 125 I C 2.207 178.311 176.117 -0.023 0.000 1.100 125 I CA 1.398 62.686 61.300 -0.019 0.000 1.374 125 I CB -0.350 37.690 38.000 0.067 0.000 1.057 125 I HN 0.212 nan 8.210 nan 0.000 0.413 126 N N 0.758 119.413 118.700 -0.075 0.000 2.106 126 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 126 N C 1.414 176.889 175.510 -0.057 0.000 1.029 126 N CA 1.720 54.740 53.050 -0.050 0.000 0.848 126 N CB 0.079 38.530 38.487 -0.060 0.000 1.007 126 N HN 0.167 nan 8.380 nan 0.000 0.423 127 D N -0.837 119.494 120.400 -0.115 0.000 2.240 127 D HA -0.007 4.632 4.640 -0.001 0.000 0.206 127 D C 0.720 176.954 176.300 -0.110 0.000 0.963 127 D CA 0.816 54.753 54.000 -0.105 0.000 0.863 127 D CB -0.019 40.707 40.800 -0.123 0.000 0.973 127 D HN 0.307 nan 8.370 nan 0.000 0.501 128 D N -1.524 118.747 120.400 -0.214 0.000 2.431 128 D HA 0.023 4.662 4.640 -0.001 0.000 0.227 128 D C 1.498 177.845 176.300 0.079 0.000 1.030 128 D CA 0.315 54.191 54.000 -0.207 0.000 0.897 128 D CB 0.218 40.666 40.800 -0.587 0.000 1.058 128 D HN 0.229 nan 8.370 nan 0.000 0.500 129 W N 0.686 122.028 121.300 0.070 0.000 2.866 129 W HA 0.368 5.027 4.660 -0.001 0.000 0.258 129 W C 0.416 177.027 176.519 0.152 0.000 1.183 129 W CA -0.379 57.051 57.345 0.142 0.000 1.451 129 W CB -0.416 29.118 29.460 0.123 0.000 0.959 129 W HN -0.177 nan 8.180 nan 0.000 0.622 130 L N 1.730 123.122 121.223 0.281 0.000 2.462 130 L HA 0.271 4.610 4.340 -0.001 0.000 0.272 130 L C 1.008 177.957 176.870 0.133 0.000 1.166 130 L CA -0.401 54.552 54.840 0.189 0.000 0.880 130 L CB 0.210 42.334 42.059 0.107 0.000 1.142 130 L HN -0.227 nan 8.230 nan 0.000 0.473 131 A N 4.354 127.243 122.820 0.114 0.000 2.386 131 A HA 0.166 4.485 4.320 -0.001 0.000 0.246 131 A C 0.174 177.789 177.584 0.052 0.000 1.089 131 A CA -0.556 51.517 52.037 0.060 0.000 0.790 131 A CB 0.181 19.204 19.000 0.038 0.000 1.042 131 A HN 0.658 nan 8.150 nan 0.000 0.497 132 E N 0.023 120.244 120.200 0.035 0.000 2.415 132 E HA 0.306 4.655 4.350 -0.001 0.000 0.263 132 E C 1.196 177.820 176.600 0.040 0.000 0.995 132 E CA 1.371 57.790 56.400 0.031 0.000 0.915 132 E CB 0.355 30.068 29.700 0.022 0.000 0.951 132 E HN 1.409 nan 8.360 nan 0.000 0.449 133 G N 2.673 111.496 108.800 0.039 0.000 2.184 133 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.264 133 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.264 133 G C 0.722 175.662 174.900 0.067 0.000 0.975 133 G CA 0.166 45.295 45.100 0.049 0.000 0.642 133 G HN 0.780 nan 8.290 nan 0.000 0.536 134 G N -0.475 108.368 108.800 0.071 0.000 2.569 134 G HA2 0.548 4.508 3.960 -0.001 0.000 0.249 134 G HA3 0.548 4.508 3.960 -0.001 0.000 0.249 134 G C 0.024 174.965 174.900 0.067 0.000 1.216 134 G CA -0.339 44.820 45.100 0.098 0.000 0.845 134 G HN 0.541 nan 8.290 nan 0.000 0.568 135 R N -0.223 120.334 120.500 0.094 0.000 2.621 135 R HA 0.394 4.734 4.340 -0.001 0.000 0.292 135 R C -1.206 175.073 176.300 -0.034 0.000 0.969 135 R CA -0.888 55.185 56.100 -0.045 0.000 0.887 135 R CB 2.181 32.401 30.300 -0.132 0.000 1.180 135 R HN 0.390 nan 8.270 nan 0.000 0.450 136 L N 3.094 124.217 121.223 -0.166 0.000 2.289 136 L HA 0.474 4.813 4.340 -0.001 0.000 0.285 136 L C -1.382 175.302 176.870 -0.311 0.000 1.049 136 L CA -0.040 54.743 54.840 -0.095 0.000 0.804 136 L CB 0.677 42.701 42.059 -0.059 0.000 1.195 136 L HN 0.452 nan 8.230 nan 0.000 0.428 137 F N 6.569 126.450 119.950 -0.115 0.000 2.303 137 F HA 0.403 4.929 4.527 -0.001 0.000 0.368 137 F C -0.317 175.429 175.800 -0.091 0.000 1.105 137 F CA -0.527 57.350 58.000 -0.206 0.000 1.153 137 F CB 1.015 39.518 39.000 -0.829 0.000 1.362 137 F HN 0.294 nan 8.300 nan 0.000 0.511 138 L N 5.218 126.546 121.223 0.175 0.000 2.262 138 L HA 0.727 5.067 4.340 -0.001 0.000 0.288 138 L C -1.001 176.018 176.870 0.249 0.000 1.035 138 L CA -0.460 54.460 54.840 0.133 0.000 0.820 138 L CB 0.870 42.935 42.059 0.010 0.000 1.204 138 L HN 0.257 nan 8.230 nan 0.000 0.424 139 V N 4.580 124.630 119.914 0.227 0.000 2.638 139 V HA 0.597 4.716 4.120 -0.001 0.000 0.306 139 V C -0.530 175.715 176.094 0.251 0.000 1.052 139 V CA -0.504 61.971 62.300 0.292 0.000 0.885 139 V CB 1.678 33.698 31.823 0.328 0.000 0.999 139 V HN 0.884 nan 8.190 nan 0.000 0.424 140 C N 4.988 124.391 119.300 0.171 0.000 2.994 140 C HA 0.642 5.101 4.460 -0.001 0.000 0.304 140 C C -2.734 172.220 174.990 -0.060 0.000 1.273 140 C CA -1.408 57.614 59.018 0.007 0.000 1.537 140 C CB 2.742 30.489 27.740 0.012 0.000 2.001 140 C HN 0.632 nan 8.230 nan 0.000 0.471 141 P HA 0.091 nan 4.420 nan 0.000 0.268 141 P C -0.930 176.391 177.300 0.034 0.000 1.204 141 P CA 0.264 63.292 63.100 -0.121 0.000 0.768 141 P CB 0.323 31.928 31.700 -0.158 0.000 0.842 142 N N 2.029 120.782 118.700 0.089 0.000 2.434 142 N HA 0.302 5.042 4.740 -0.001 0.000 0.272 142 N C 1.145 176.699 175.510 0.073 0.000 1.040 142 N CA -0.361 52.745 53.050 0.093 0.000 0.956 142 N CB 0.793 39.340 38.487 0.100 0.000 1.108 142 N HN 0.272 nan 8.380 nan 0.000 0.481 143 A N 3.892 126.750 122.820 0.064 0.000 1.940 143 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 143 A C 1.207 178.813 177.584 0.037 0.000 1.176 143 A CA 1.368 53.429 52.037 0.041 0.000 0.631 143 A CB -0.281 18.739 19.000 0.033 0.000 0.814 143 A HN 0.770 nan 8.150 nan 0.000 0.446 144 N N 0.025 118.749 118.700 0.039 0.000 2.268 144 N HA 0.302 5.041 4.740 -0.001 0.000 0.204 144 N C 0.332 175.842 175.510 0.000 0.000 1.124 144 N CA 0.617 53.681 53.050 0.023 0.000 0.838 144 N CB -0.194 38.309 38.487 0.026 0.000 0.994 144 N HN 0.472 nan 8.380 nan 0.000 0.489 145 A N 0.146 122.975 122.820 0.014 0.000 2.561 145 A HA 0.080 4.399 4.320 -0.001 0.000 0.234 145 A C 1.687 179.254 177.584 -0.028 0.000 1.055 145 A CA -0.202 51.831 52.037 -0.007 0.000 0.756 145 A CB 0.397 19.436 19.000 0.065 0.000 0.986 145 A HN 0.039 nan 8.150 nan 0.000 0.505 146 V N 2.795 122.650 119.914 -0.098 0.000 2.252 146 V HA -0.307 3.812 4.120 -0.001 0.000 0.249 146 V C 2.892 178.991 176.094 0.008 0.000 1.056 146 V CA 2.948 65.209 62.300 -0.065 0.000 1.022 146 V CB -1.158 30.605 31.823 -0.100 0.000 0.641 146 V HN 1.187 nan 8.190 nan 0.000 0.445 147 S N 0.442 116.169 115.700 0.045 0.000 2.374 147 S HA -0.337 4.132 4.470 -0.001 0.000 0.227 147 S C 2.086 176.717 174.600 0.052 0.000 1.037 147 S CA 2.013 60.246 58.200 0.055 0.000 1.024 147 S CB -0.609 62.647 63.200 0.094 0.000 0.861 147 S HN 0.586 nan 8.310 nan 0.000 0.456 148 R N 1.034 121.567 120.500 0.056 0.000 2.075 148 R HA -0.023 4.316 4.340 -0.001 0.000 0.232 148 R C 2.752 179.072 176.300 0.033 0.000 1.126 148 R CA 1.438 57.568 56.100 0.049 0.000 0.963 148 R CB -0.276 30.054 30.300 0.050 0.000 0.858 148 R HN 0.594 nan 8.270 nan 0.000 0.435 149 Q N 0.125 119.940 119.800 0.025 0.000 2.124 149 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 149 Q C 2.187 178.201 176.000 0.024 0.000 0.977 149 Q CA 1.564 57.379 55.803 0.021 0.000 0.850 149 Q CB -0.083 28.662 28.738 0.012 0.000 0.901 149 Q HN 0.440 nan 8.270 nan 0.000 0.429 150 I N 0.646 121.231 120.570 0.024 0.000 2.226 150 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 150 I C 2.408 178.544 176.117 0.031 0.000 1.100 150 I CA 1.040 62.355 61.300 0.024 0.000 1.374 150 I CB -0.388 37.624 38.000 0.020 0.000 1.057 150 I HN 0.134 nan 8.210 nan 0.000 0.413 151 A N 0.217 123.061 122.820 0.039 0.000 1.969 151 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 151 A C 2.424 180.027 177.584 0.031 0.000 1.169 151 A CA 1.331 53.394 52.037 0.044 0.000 0.635 151 A CB -0.773 18.262 19.000 0.058 0.000 0.810 151 A HN 0.241 nan 8.150 nan 0.000 0.445 152 V N 0.589 120.520 119.914 0.028 0.000 2.295 152 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 152 V C 1.365 177.477 176.094 0.030 0.000 1.049 152 V CA 1.364 63.681 62.300 0.028 0.000 1.024 152 V CB -0.600 31.242 31.823 0.032 0.000 0.648 152 V HN 0.390 nan 8.190 nan 0.000 0.447 156 I N 0.611 121.188 120.570 0.012 0.000 2.617 156 I HA 0.288 4.457 4.170 -0.001 0.000 0.256 156 I C 0.616 176.734 176.117 0.002 0.000 1.167 156 I CA 1.099 62.401 61.300 0.004 0.000 1.469 156 I CB 0.156 38.160 38.000 0.008 0.000 1.098 156 I HN 0.054 nan 8.210 nan 0.000 0.436 157 I N -0.461 120.112 120.570 0.006 0.000 2.545 157 I HA 0.105 4.274 4.170 -0.001 0.000 0.292 157 I C 1.291 177.411 176.117 0.005 0.000 1.040 157 I CA -0.285 61.010 61.300 -0.008 0.000 1.068 157 I CB 2.167 40.157 38.000 -0.017 0.000 1.251 157 I HN -0.049 nan 8.210 nan 0.000 0.424 158 S N 4.041 119.746 115.700 0.008 0.000 2.368 158 S HA -0.045 4.424 4.470 -0.001 0.000 0.224 158 S C 0.525 175.227 174.600 0.170 0.000 1.029 158 S CA 0.860 59.118 58.200 0.097 0.000 0.988 158 S CB -0.241 63.066 63.200 0.179 0.000 0.838 158 S HN 0.816 nan 8.310 nan 0.000 0.462 159 H N -1.453 117.623 119.070 0.009 0.000 2.981 159 H HA 0.463 5.018 4.556 -0.001 0.000 0.327 159 H C -0.324 175.013 175.328 0.015 0.000 1.342 159 H CA -0.686 55.368 56.048 0.010 0.000 1.123 159 H CB -0.048 29.717 29.762 0.006 0.000 1.851 159 H HN -0.062 nan 8.280 nan 0.000 0.531 160 N N 0.394 119.110 118.700 0.027 0.000 2.069 160 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 160 N C 1.581 177.036 175.510 -0.092 0.000 1.031 160 N CA 2.429 55.467 53.050 -0.020 0.000 0.852 160 N CB -0.317 38.192 38.487 0.036 0.000 1.018 160 N HN 0.659 nan 8.380 nan 0.000 0.423 161 S N -0.628 115.020 115.700 -0.087 0.000 2.631 161 S HA 0.435 4.904 4.470 -0.001 0.000 0.217 161 S C 0.740 175.204 174.600 -0.228 0.000 0.958 161 S CA -0.390 57.759 58.200 -0.086 0.000 0.920 161 S CB -0.266 62.955 63.200 0.034 0.000 0.776 161 S HN 0.370 nan 8.310 nan 0.000 0.517 162 A N 1.269 123.734 122.820 -0.591 0.000 2.507 162 A HA 0.510 4.830 4.320 -0.001 0.000 0.235 162 A C 0.089 177.571 177.584 -0.170 0.000 1.070 162 A CA -0.246 51.491 52.037 -0.500 0.000 0.768 162 A CB 0.184 18.832 19.000 -0.586 0.000 1.011 162 A HN 0.461 nan 8.150 nan 0.000 0.502 163 V N 2.536 122.412 119.914 -0.065 0.000 2.347 163 V HA 0.397 4.517 4.120 -0.001 0.000 0.280 163 V C 0.883 176.994 176.094 0.028 0.000 1.021 163 V CA 0.022 62.339 62.300 0.028 0.000 0.847 163 V CB 0.987 32.879 31.823 0.115 0.000 0.990 163 V HN 1.162 nan 8.190 nan 0.000 0.444 164 T N 1.284 115.850 114.554 0.020 0.000 2.754 164 T HA 0.246 4.595 4.350 -0.001 0.000 0.286 164 T C 1.038 175.765 174.700 0.045 0.000 0.997 164 T CA -0.402 61.704 62.100 0.009 0.000 0.982 164 T CB 1.119 69.983 68.868 -0.007 0.000 1.027 164 T HN 0.582 nan 8.240 nan 0.000 0.529 165 E N 0.657 120.870 120.200 0.022 0.000 2.051 165 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 165 E C 2.531 179.177 176.600 0.076 0.000 0.991 165 E CA 1.503 57.927 56.400 0.040 0.000 0.799 165 E CB -0.892 28.809 29.700 0.003 0.000 0.748 165 E HN 0.824 nan 8.360 nan 0.000 0.449 166 A N 1.545 124.382 122.820 0.028 0.000 1.908 166 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 166 A C 2.061 179.641 177.584 -0.007 0.000 1.181 166 A CA 1.858 53.902 52.037 0.011 0.000 0.627 166 A CB -0.561 18.424 19.000 -0.025 0.000 0.818 166 A HN 0.232 nan 8.150 nan 0.000 0.445 167 E N -1.534 118.634 120.200 -0.052 0.000 2.051 167 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 167 E C 1.769 178.328 176.600 -0.068 0.000 0.991 167 E CA 1.350 57.627 56.400 -0.205 0.000 0.799 167 E CB -0.285 29.322 29.700 -0.155 0.000 0.748 167 E HN 0.688 nan 8.360 nan 0.000 0.449 168 F N 1.249 121.168 119.950 -0.051 0.000 2.171 168 F HA -0.184 4.342 4.527 -0.001 0.000 0.300 168 F C 2.149 177.956 175.800 0.013 0.000 1.090 168 F CA 1.332 59.331 58.000 -0.002 0.000 1.293 168 F CB -0.177 38.823 39.000 0.000 0.000 1.013 168 F HN -0.041 nan 8.300 nan 0.000 0.486 169 A N -0.946 122.001 122.820 0.213 0.000 1.933 169 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 169 A C 1.890 179.510 177.584 0.060 0.000 1.175 169 A CA 1.932 54.054 52.037 0.142 0.000 0.628 169 A CB -1.294 17.785 19.000 0.130 0.000 0.814 169 A HN 0.648 nan 8.150 nan 0.000 0.444 170 H N -1.482 117.547 119.070 -0.068 0.000 2.555 170 H HA 0.262 4.817 4.556 -0.001 0.000 0.269 170 H C 1.280 176.625 175.328 0.028 0.000 0.988 170 H CA 1.233 57.254 56.048 -0.045 0.000 1.178 170 H CB -0.041 29.650 29.762 -0.118 0.000 1.373 170 H HN 0.543 nan 8.280 nan 0.000 0.588 171 G N -0.658 108.071 108.800 -0.119 0.000 2.192 171 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.193 171 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.193 171 G C -0.305 174.465 174.900 -0.217 0.000 0.999 171 G CA -0.060 44.959 45.100 -0.136 0.000 0.659 171 G HN 0.586 nan 8.290 nan 0.000 0.503 172 H N 0.563 119.379 119.070 -0.424 0.000 2.848 172 H HA 0.296 4.851 4.556 -0.001 0.000 0.341 172 H C 1.107 176.275 175.328 -0.267 0.000 1.060 172 H CA -0.124 55.692 56.048 -0.387 0.000 1.444 172 H CB 0.781 30.416 29.762 -0.212 0.000 1.446 172 H HN 0.019 nan 8.280 nan 0.000 0.583 173 R N 1.862 122.297 120.500 -0.108 0.000 2.476 173 R HA 0.145 4.484 4.340 -0.001 0.000 0.276 173 R C -0.046 176.220 176.300 -0.057 0.000 0.941 173 R CA 0.196 56.272 56.100 -0.041 0.000 1.088 173 R CB -0.183 30.093 30.300 -0.041 0.000 1.216 173 R HN 0.656 nan 8.270 nan 0.000 0.533 174 C N -2.785 116.428 119.300 -0.146 0.000 3.275 174 C HA 0.655 5.114 4.460 -0.001 0.000 0.340 174 C C -0.840 173.991 174.990 -0.265 0.000 1.366 174 C CA -0.755 58.122 59.018 -0.236 0.000 1.227 174 C CB 1.864 29.344 27.740 -0.434 0.000 1.512 174 C HN 0.139 nan 8.230 nan 0.000 0.461 175 T N 1.957 116.364 114.554 -0.245 0.000 2.934 175 T HA 0.463 4.812 4.350 -0.001 0.000 0.328 175 T C -0.939 173.677 174.700 -0.140 0.000 1.068 175 T CA 0.090 62.106 62.100 -0.139 0.000 1.018 175 T CB -0.085 68.750 68.868 -0.054 0.000 1.009 175 T HN 0.560 nan 8.240 nan 0.000 0.471 176 Y N 1.924 122.202 120.300 -0.037 0.000 2.457 176 Y HA 0.505 5.054 4.550 -0.001 0.000 0.341 176 Y C 0.870 176.771 175.900 0.001 0.000 1.240 176 Y CA -0.127 57.964 58.100 -0.015 0.000 1.437 176 Y CB 0.512 38.961 38.460 -0.019 0.000 1.328 176 Y HN 0.741 nan 8.280 nan 0.000 0.588 177 A N 1.787 124.733 122.820 0.210 0.000 2.437 177 A HA 0.531 4.850 4.320 -0.001 0.000 0.288 177 A C 0.577 178.233 177.584 0.120 0.000 1.201 177 A CA -0.787 51.329 52.037 0.131 0.000 0.795 177 A CB 0.584 19.637 19.000 0.087 0.000 1.359 177 A HN 0.839 nan 8.150 nan 0.000 0.435 178 L N 0.294 121.561 121.223 0.073 0.000 2.127 178 L HA -0.183 4.156 4.340 -0.001 0.000 0.211 178 L C 2.295 179.185 176.870 0.034 0.000 1.089 178 L CA 1.899 56.762 54.840 0.040 0.000 0.757 178 L CB -0.436 41.636 42.059 0.022 0.000 0.899 178 L HN 0.972 nan 8.230 nan 0.000 0.434 179 D N -0.870 119.559 120.400 0.049 0.000 2.097 179 D HA -0.195 4.445 4.640 -0.001 0.000 0.197 179 D C 1.896 178.235 176.300 0.065 0.000 0.984 179 D CA 2.137 56.162 54.000 0.042 0.000 0.826 179 D CB -0.664 40.159 40.800 0.037 0.000 0.973 179 D HN 0.375 nan 8.370 nan 0.000 0.460 180 T N -1.118 113.508 114.554 0.120 0.000 2.942 180 T HA -0.021 4.328 4.350 -0.001 0.000 0.265 180 T C 2.144 176.992 174.700 0.247 0.000 1.062 180 T CA 0.500 62.709 62.100 0.181 0.000 1.139 180 T CB -0.521 68.465 68.868 0.198 0.000 0.883 180 T HN 0.058 nan 8.240 nan 0.000 0.468 181 L N 1.817 123.152 121.223 0.187 0.000 2.017 181 L HA 0.054 4.394 4.340 -0.001 0.000 0.208 181 L C 2.648 179.457 176.870 -0.103 0.000 1.073 181 L CA 2.044 56.798 54.840 -0.143 0.000 0.745 181 L CB -0.849 41.065 42.059 -0.241 0.000 0.894 181 L HN 0.392 nan 8.230 nan 0.000 0.432 182 E N -0.788 119.382 120.200 -0.051 0.000 2.110 182 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 182 E C 2.417 178.998 176.600 -0.033 0.000 0.988 182 E CA 1.005 57.371 56.400 -0.057 0.000 0.804 182 E CB -0.190 29.477 29.700 -0.055 0.000 0.745 182 E HN 0.415 nan 8.360 nan 0.000 0.458 183 R N 0.448 120.949 120.500 0.003 0.000 2.094 183 R HA -0.204 4.135 4.340 -0.001 0.000 0.239 183 R C 1.498 177.808 176.300 0.015 0.000 1.137 183 R CA 2.238 58.348 56.100 0.016 0.000 0.943 183 R CB -0.244 30.082 30.300 0.044 0.000 0.850 183 R HN 0.195 nan 8.270 nan 0.000 0.433 184 D N 0.032 120.453 120.400 0.036 0.000 2.144 184 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 184 D C 1.751 178.040 176.300 -0.018 0.000 0.978 184 D CA 1.438 55.458 54.000 0.034 0.000 0.833 184 D CB -0.284 40.573 40.800 0.095 0.000 0.961 184 D HN 0.412 nan 8.370 nan 0.000 0.470 185 A N 0.364 123.152 122.820 -0.055 0.000 1.902 185 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 185 A C 2.311 179.863 177.584 -0.054 0.000 1.181 185 A CA 2.154 54.150 52.037 -0.069 0.000 0.623 185 A CB -0.765 18.179 19.000 -0.094 0.000 0.818 185 A HN 0.239 nan 8.150 nan 0.000 0.443 186 S N -0.621 115.052 115.700 -0.046 0.000 2.355 186 S HA -0.176 4.293 4.470 -0.001 0.000 0.222 186 S C 2.158 176.740 174.600 -0.030 0.000 1.031 186 S CA 1.369 59.545 58.200 -0.040 0.000 0.993 186 S CB -0.357 62.822 63.200 -0.034 0.000 0.859 186 S HN 0.600 nan 8.310 nan 0.000 0.453 187 R N 0.598 121.086 120.500 -0.020 0.000 2.127 187 R HA -0.010 4.330 4.340 -0.001 0.000 0.238 187 R C 2.265 178.552 176.300 -0.021 0.000 1.134 187 R CA 1.250 57.342 56.100 -0.014 0.000 0.975 187 R CB -0.433 29.867 30.300 -0.000 0.000 0.865 187 R HN 0.490 nan 8.270 nan 0.000 0.447 188 A N -0.250 122.553 122.820 -0.028 0.000 2.238 188 A HA 0.201 4.520 4.320 -0.001 0.000 0.208 188 A C 1.464 179.021 177.584 -0.045 0.000 1.177 188 A CA 0.806 52.820 52.037 -0.039 0.000 0.804 188 A CB -0.061 18.912 19.000 -0.045 0.000 0.823 188 A HN 0.456 nan 8.150 nan 0.000 0.482 189 G N -1.450 107.326 108.800 -0.041 0.000 2.176 189 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 189 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 189 G C 0.155 175.028 174.900 -0.045 0.000 0.979 189 G CA 0.272 45.347 45.100 -0.041 0.000 0.641 189 G HN 0.431 nan 8.290 nan 0.000 0.530 190 L N 0.635 121.827 121.223 -0.052 0.000 2.452 190 L HA 0.420 4.759 4.340 -0.001 0.000 0.267 190 L C 0.605 177.438 176.870 -0.062 0.000 1.188 190 L CA -0.413 54.392 54.840 -0.058 0.000 0.821 190 L CB 0.589 42.606 42.059 -0.069 0.000 1.102 190 L HN 0.060 nan 8.230 nan 0.000 0.470 191 Q N 1.974 121.734 119.800 -0.067 0.000 2.314 191 Q HA 0.332 4.671 4.340 -0.001 0.000 0.259 191 Q C -0.814 175.128 176.000 -0.098 0.000 0.951 191 Q CA -0.504 55.256 55.803 -0.072 0.000 0.909 191 Q CB 1.902 30.604 28.738 -0.060 0.000 1.236 191 Q HN 0.306 nan 8.270 nan 0.000 0.444 192 V N 3.254 123.104 119.914 -0.107 0.000 2.408 192 V HA 0.132 4.252 4.120 -0.001 0.000 0.267 192 V C 1.362 177.368 176.094 -0.148 0.000 1.047 192 V CA 0.274 62.489 62.300 -0.141 0.000 0.937 192 V CB 0.881 32.622 31.823 -0.137 0.000 0.999 192 V HN 0.950 nan 8.190 nan 0.000 0.472 193 T N 1.250 115.703 114.554 -0.168 0.000 3.000 193 T HA 0.233 4.582 4.350 -0.001 0.000 0.248 193 T C 0.095 174.729 174.700 -0.110 0.000 1.034 193 T CA 0.283 62.310 62.100 -0.120 0.000 1.060 193 T CB 0.137 68.958 68.868 -0.078 0.000 0.983 193 T HN 0.374 nan 8.240 nan 0.000 0.482 194 Y N 0.714 120.793 120.300 -0.369 0.000 2.513 194 Y HA 0.633 5.182 4.550 -0.001 0.000 0.340 194 Y C -0.829 174.813 175.900 -0.430 0.000 1.055 194 Y CA -1.335 56.528 58.100 -0.394 0.000 1.020 194 Y CB 1.909 40.044 38.460 -0.541 0.000 1.301 194 Y HN -0.032 nan 8.280 nan 0.000 0.453 195 R N 2.177 122.506 120.500 -0.285 0.000 2.534 195 R HA 0.810 5.149 4.340 -0.001 0.000 0.301 195 R C -1.028 175.216 176.300 -0.092 0.000 0.961 195 R CA -0.705 55.270 56.100 -0.209 0.000 0.871 195 R CB 2.199 32.398 30.300 -0.169 0.000 1.170 195 R HN 0.556 nan 8.270 nan 0.000 0.446 196 S N 0.180 115.853 115.700 -0.046 0.000 2.727 196 S HA 0.829 5.298 4.470 -0.001 0.000 0.278 196 S C -1.385 173.323 174.600 0.180 0.000 1.186 196 S CA -0.518 57.740 58.200 0.098 0.000 0.836 196 S CB 1.812 65.135 63.200 0.204 0.000 1.186 196 S HN 0.725 nan 8.310 nan 0.000 0.499 197 G N 0.546 109.465 108.800 0.199 0.000 2.612 197 G HA2 0.712 4.671 3.960 -0.001 0.000 0.298 197 G HA3 0.712 4.671 3.960 -0.001 0.000 0.298 197 G C -1.756 173.272 174.900 0.213 0.000 1.336 197 G CA -0.561 44.663 45.100 0.206 0.000 0.953 197 G HN 0.659 nan 8.290 nan 0.000 0.482 198 I N 1.232 121.949 120.570 0.245 0.000 2.390 198 I HA 0.444 4.614 4.170 -0.001 0.000 0.283 198 I C -0.779 175.531 176.117 0.321 0.000 1.016 198 I CA -0.421 61.040 61.300 0.268 0.000 1.151 198 I CB 1.114 39.280 38.000 0.276 0.000 1.293 198 I HN 0.578 nan 8.210 nan 0.000 0.458 199 F N 6.660 126.644 119.950 0.057 0.000 2.158 199 F HA -0.234 4.292 4.527 -0.001 0.000 0.514 199 F C -0.930 174.950 175.800 0.134 0.000 1.280 199 F CA -0.356 57.669 58.000 0.041 0.000 1.650 199 F CB -0.358 38.675 39.000 0.054 0.000 2.635 199 F HN 0.385 nan 8.300 nan 0.000 0.725 200 F N 7.844 127.574 119.950 -0.366 0.000 2.519 200 F HA 0.269 4.795 4.527 -0.001 0.000 0.375 200 F C 0.400 176.141 175.800 -0.097 0.000 1.084 200 F CA 0.287 58.172 58.000 -0.192 0.000 1.147 200 F CB 0.227 39.091 39.000 -0.227 0.000 1.088 200 F HN 0.355 nan 8.300 nan 0.000 0.555 201 K N 5.355 125.875 120.400 0.200 0.000 2.449 201 K HA 0.590 4.909 4.320 -0.001 0.000 0.257 201 K C -0.135 176.671 176.600 0.343 0.000 0.989 201 K CA -0.240 56.363 56.287 0.527 0.000 0.916 201 K CB 1.084 33.911 32.500 0.545 0.000 1.136 201 K HN 0.679 nan 8.250 nan 0.000 0.439 202 A N 5.330 128.397 122.820 0.412 0.000 2.343 202 A HA 0.292 4.611 4.320 -0.001 0.000 0.223 202 A C 0.035 177.637 177.584 0.031 0.000 1.214 202 A CA -0.067 52.093 52.037 0.204 0.000 0.900 202 A CB 0.256 19.396 19.000 0.234 0.000 0.942 202 A HN 0.580 nan 8.150 nan 0.000 0.507 203 L N -0.588 120.604 121.223 -0.053 0.000 2.341 203 L HA 0.723 5.062 4.340 -0.001 0.000 0.267 203 L C 0.346 177.054 176.870 -0.270 0.000 1.009 203 L CA -0.984 53.601 54.840 -0.425 0.000 0.819 203 L CB 1.937 43.299 42.059 -1.162 0.000 1.323 203 L HN 0.133 nan 8.230 nan 0.000 0.425 204 A N 1.034 123.657 122.820 -0.328 0.000 2.304 204 A HA 0.286 4.605 4.320 -0.001 0.000 0.271 204 A C 0.660 178.171 177.584 -0.122 0.000 1.091 204 A CA -0.345 51.618 52.037 -0.122 0.000 0.812 204 A CB 0.265 19.258 19.000 -0.012 0.000 1.056 204 A HN 0.863 nan 8.150 nan 0.000 0.489 205 N N 0.162 118.927 118.700 0.108 0.000 2.060 205 N HA -0.246 4.493 4.740 -0.001 0.000 0.195 205 N C 1.299 176.894 175.510 0.141 0.000 1.028 205 N CA 2.442 55.593 53.050 0.168 0.000 0.861 205 N CB -0.747 37.870 38.487 0.217 0.000 1.029 205 N HN 0.822 nan 8.380 nan 0.000 0.428 206 F N 0.697 120.686 119.950 0.064 0.000 2.202 206 F HA -0.139 4.387 4.527 -0.001 0.000 0.301 206 F C 1.888 177.699 175.800 0.018 0.000 1.082 206 F CA 1.041 59.069 58.000 0.045 0.000 1.313 206 F CB -0.737 38.275 39.000 0.020 0.000 1.024 206 F HN 0.051 nan 8.300 nan 0.000 0.495 207 Q N -0.346 118.916 119.800 -0.897 0.000 2.083 207 Q HA -0.120 4.219 4.340 -0.001 0.000 0.198 207 Q C 2.023 177.792 176.000 -0.385 0.000 0.969 207 Q CA 1.835 57.186 55.803 -0.752 0.000 0.838 207 Q CB -0.553 27.606 28.738 -0.964 0.000 0.900 207 Q HN 0.616 nan 8.270 nan 0.000 0.436 208 W N 1.736 122.872 121.300 -0.273 0.000 2.335 208 W HA -0.197 4.462 4.660 -0.001 0.000 0.311 208 W C 1.745 178.252 176.519 -0.019 0.000 1.213 208 W CA 0.834 58.084 57.345 -0.159 0.000 1.274 208 W CB -0.105 29.164 29.460 -0.319 0.000 1.148 208 W HN 0.163 nan 8.180 nan 0.000 0.498 209 D N -0.430 120.123 120.400 0.255 0.000 2.178 209 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 209 D C 1.936 178.347 176.300 0.185 0.000 0.980 209 D CA 1.337 55.486 54.000 0.248 0.000 0.842 209 D CB -0.554 40.385 40.800 0.232 0.000 0.948 209 D HN 0.388 nan 8.370 nan 0.000 0.472 210 Q N -0.001 119.865 119.800 0.110 0.000 2.049 210 Q HA 0.032 4.371 4.340 -0.001 0.000 0.198 210 Q C 2.432 178.467 176.000 0.058 0.000 0.971 210 Q CA 0.633 56.482 55.803 0.078 0.000 0.833 210 Q CB 0.096 28.858 28.738 0.039 0.000 0.896 210 Q HN 0.290 nan 8.270 nan 0.000 0.434 211 I N 0.697 121.277 120.570 0.016 0.000 2.493 211 I HA -0.236 3.933 4.170 -0.001 0.000 0.254 211 I C 1.907 178.058 176.117 0.057 0.000 1.160 211 I CA 0.874 62.173 61.300 -0.002 0.000 1.445 211 I CB -0.075 37.871 38.000 -0.089 0.000 1.086 211 I HN 0.198 nan 8.210 nan 0.000 0.433 212 L N 0.001 121.289 121.223 0.108 0.000 2.376 212 L HA -0.160 4.179 4.340 -0.001 0.000 0.219 212 L C 2.196 179.093 176.870 0.045 0.000 1.133 212 L CA 0.928 55.778 54.840 0.016 0.000 0.816 212 L CB -0.384 41.643 42.059 -0.053 0.000 0.933 212 L HN 0.322 nan 8.230 nan 0.000 0.449 213 Q N -0.555 119.342 119.800 0.162 0.000 2.472 213 Q HA -0.039 4.300 4.340 -0.001 0.000 0.208 213 Q C 0.971 177.043 176.000 0.121 0.000 0.958 213 Q CA 0.796 56.718 55.803 0.199 0.000 0.932 213 Q CB 0.024 28.863 28.738 0.169 0.000 1.007 213 Q HN 0.560 nan 8.270 nan 0.000 0.508 214 T N -4.122 110.477 114.554 0.074 0.000 2.922 214 T HA 0.389 4.738 4.350 -0.001 0.000 0.281 214 T C 0.448 175.171 174.700 0.037 0.000 1.005 214 T CA -0.099 62.029 62.100 0.046 0.000 0.982 214 T CB 1.386 70.266 68.868 0.020 0.000 1.158 214 T HN 0.049 nan 8.240 nan 0.000 0.566 215 D N -0.507 119.908 120.400 0.026 0.000 2.388 215 D HA 0.385 5.024 4.640 -0.001 0.000 0.221 215 D C 1.693 177.994 176.300 0.002 0.000 1.133 215 D CA -0.210 53.803 54.000 0.021 0.000 0.831 215 D CB -0.685 40.130 40.800 0.025 0.000 0.962 215 D HN 0.658 nan 8.370 nan 0.000 0.502 216 I N -0.383 120.178 120.570 -0.015 0.000 2.315 216 I HA 0.022 4.191 4.170 -0.001 0.000 0.248 216 I C 0.763 176.833 176.117 -0.079 0.000 1.117 216 I CA 0.866 62.136 61.300 -0.051 0.000 1.404 216 I CB 0.174 38.130 38.000 -0.072 0.000 1.071 216 I HN 0.226 nan 8.210 nan 0.000 0.419 217 L N 0.399 121.594 121.223 -0.047 0.000 2.329 217 L HA 0.337 4.676 4.340 -0.001 0.000 0.279 217 L C 0.236 177.153 176.870 0.079 0.000 1.014 217 L CA -0.547 54.271 54.840 -0.036 0.000 0.814 217 L CB 1.733 43.815 42.059 0.038 0.000 1.257 217 L HN 0.098 nan 8.230 nan 0.000 0.424 218 S N 0.932 116.713 115.700 0.134 0.000 2.730 218 S HA 0.292 4.761 4.470 -0.001 0.000 0.284 218 S C 0.751 175.474 174.600 0.204 0.000 1.153 218 S CA -0.605 57.682 58.200 0.144 0.000 0.995 218 S CB 1.705 64.981 63.200 0.126 0.000 1.058 218 S HN 0.757 nan 8.310 nan 0.000 0.552 219 K N 0.293 120.779 120.400 0.144 0.000 2.148 219 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 219 K C 1.315 178.026 176.600 0.185 0.000 1.050 219 K CA 1.595 57.969 56.287 0.146 0.000 0.942 219 K CB -0.360 32.186 32.500 0.077 0.000 0.724 219 K HN 0.571 nan 8.250 nan 0.000 0.446 220 E N 0.010 120.309 120.200 0.165 0.000 2.150 220 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 220 E C 1.630 178.335 176.600 0.175 0.000 0.985 220 E CA 1.126 57.617 56.400 0.151 0.000 0.814 220 E CB -0.340 29.431 29.700 0.119 0.000 0.752 220 E HN 0.512 nan 8.360 nan 0.000 0.466 221 Y N 0.739 121.111 120.300 0.120 0.000 2.200 221 Y HA -0.121 4.428 4.550 -0.001 0.000 0.290 221 Y C 1.662 177.665 175.900 0.171 0.000 1.137 221 Y CA 1.330 59.504 58.100 0.122 0.000 1.163 221 Y CB -0.107 38.433 38.460 0.134 0.000 0.988 221 Y HN -0.036 nan 8.280 nan 0.000 0.518 222 L N -0.092 121.320 121.223 0.315 0.000 2.046 222 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 222 L C 2.125 179.141 176.870 0.244 0.000 1.077 222 L CA 1.547 56.615 54.840 0.380 0.000 0.747 222 L CB -0.677 41.720 42.059 0.564 0.000 0.896 222 L HN 0.183 nan 8.230 nan 0.000 0.432 223 D N 0.283 120.852 120.400 0.282 0.000 2.123 223 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 223 D C 2.141 178.458 176.300 0.030 0.000 0.992 223 D CA 1.564 55.703 54.000 0.233 0.000 0.833 223 D CB -0.340 40.590 40.800 0.217 0.000 0.954 223 D HN 0.369 nan 8.370 nan 0.000 0.455 224 G N 0.169 108.929 108.800 -0.067 0.000 2.422 224 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 224 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 224 G C 1.934 176.647 174.900 -0.312 0.000 1.146 224 G CA 0.951 45.947 45.100 -0.174 0.000 0.769 224 G HN 0.323 nan 8.290 nan 0.000 0.547 225 C N -0.848 118.163 119.300 -0.482 0.000 2.446 225 C HA 0.014 4.473 4.460 -0.001 0.000 0.277 225 C C 2.370 177.021 174.990 -0.564 0.000 1.275 225 C CA 0.637 59.259 59.018 -0.660 0.000 1.727 225 C CB -1.088 25.944 27.740 -1.180 0.000 2.010 225 C HN 0.571 nan 8.230 nan 0.000 0.486 226 Y N 1.865 121.762 120.300 -0.671 0.000 2.128 226 Y HA -0.265 4.284 4.550 -0.001 0.000 0.284 226 Y C 2.543 178.293 175.900 -0.250 0.000 1.154 226 Y CA 1.974 59.740 58.100 -0.556 0.000 1.149 226 Y CB -0.674 37.203 38.460 -0.972 0.000 0.976 226 Y HN 0.406 nan 8.280 nan 0.000 0.505 227 Q N -0.553 119.102 119.800 -0.242 0.000 2.050 227 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 227 Q C 2.235 178.114 176.000 -0.203 0.000 0.980 227 Q CA 1.825 57.497 55.803 -0.217 0.000 0.840 227 Q CB -0.421 28.277 28.738 -0.068 0.000 0.898 227 Q HN 0.493 nan 8.270 nan 0.000 0.424 228 L N 0.473 121.595 121.223 -0.168 0.000 2.093 228 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 228 L C 2.099 179.014 176.870 0.076 0.000 1.085 228 L CA 1.902 56.695 54.840 -0.078 0.000 0.755 228 L CB -0.879 41.069 42.059 -0.186 0.000 0.904 228 L HN 0.217 nan 8.230 nan 0.000 0.435 229 G N -1.328 107.500 108.800 0.048 0.000 2.469 229 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.220 229 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.220 229 G C 1.438 176.363 174.900 0.042 0.000 1.136 229 G CA 0.848 46.030 45.100 0.136 0.000 0.759 229 G HN 0.542 nan 8.290 nan 0.000 0.562 230 Q N -0.277 119.455 119.800 -0.114 0.000 2.234 230 Q HA -0.140 4.200 4.340 -0.001 0.000 0.206 230 Q C 2.580 178.539 176.000 -0.069 0.000 0.980 230 Q CA 1.268 57.017 55.803 -0.091 0.000 0.869 230 Q CB -0.114 28.530 28.738 -0.158 0.000 0.912 230 Q HN 0.626 nan 8.270 nan 0.000 0.436 231 Q N -0.931 118.806 119.800 -0.104 0.000 2.432 231 Q HA -0.039 4.300 4.340 -0.001 0.000 0.205 231 Q C -0.298 175.381 176.000 -0.534 0.000 0.945 231 Q CA 0.537 56.160 55.803 -0.299 0.000 0.924 231 Q CB 0.561 29.087 28.738 -0.354 0.000 1.016 231 Q HN 0.375 nan 8.270 nan 0.000 0.503 232 Y N -1.288 119.063 120.300 0.086 0.000 2.477 232 Y HA 0.262 4.811 4.550 -0.001 0.000 0.340 232 Y C -2.019 173.905 175.900 0.039 0.000 0.987 232 Y CA -2.248 55.909 58.100 0.095 0.000 1.127 232 Y CB 1.086 39.679 38.460 0.223 0.000 1.139 232 Y HN 0.018 nan 8.280 nan 0.000 0.637 233 P HA -0.220 nan 4.420 nan 0.000 0.217 233 P C 1.330 178.674 177.300 0.073 0.000 1.151 233 P CA 1.823 64.972 63.100 0.082 0.000 0.849 233 P CB 0.442 32.173 31.700 0.052 0.000 0.787 234 D N -1.335 119.108 120.400 0.073 0.000 2.310 234 D HA -0.077 4.562 4.640 -0.001 0.000 0.212 234 D C 1.340 177.646 176.300 0.009 0.000 0.965 234 D CA 0.757 54.787 54.000 0.049 0.000 0.879 234 D CB -0.411 40.422 40.800 0.056 0.000 0.921 234 D HN 0.116 nan 8.370 nan 0.000 0.510 235 L N -0.258 120.940 121.223 -0.042 0.000 2.640 235 L HA 0.252 4.591 4.340 -0.001 0.000 0.230 235 L C 0.376 177.063 176.870 -0.304 0.000 1.123 235 L CA -0.452 54.253 54.840 -0.225 0.000 0.900 235 L CB 0.319 42.116 42.059 -0.437 0.000 1.146 235 L HN 0.071 nan 8.230 nan 0.000 0.484 236 C N -0.103 119.133 119.300 -0.107 0.000 2.480 236 C HA 0.379 4.838 4.460 -0.001 0.000 0.358 236 C C 2.251 177.301 174.990 0.099 0.000 1.309 236 C CA 0.006 59.021 59.018 -0.006 0.000 2.465 236 C CB 1.421 29.220 27.740 0.098 0.000 2.379 236 C HN 0.578 nan 8.230 nan 0.000 0.642 237 A N 1.434 124.394 122.820 0.233 0.000 1.883 237 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 237 A C 1.045 178.779 177.584 0.250 0.000 1.186 237 A CA 1.759 53.973 52.037 0.295 0.000 0.624 237 A CB -0.272 18.987 19.000 0.431 0.000 0.822 237 A HN 0.775 nan 8.150 nan 0.000 0.444 238 S N -1.538 114.317 115.700 0.259 0.000 2.548 238 S HA 0.639 5.108 4.470 -0.001 0.000 0.286 238 S C -0.502 174.244 174.600 0.242 0.000 1.098 238 S CA -0.491 57.870 58.200 0.269 0.000 0.930 238 S CB 1.637 65.066 63.200 0.383 0.000 1.070 238 S HN 0.497 nan 8.310 nan 0.000 0.480 239 I N -0.210 120.493 120.570 0.222 0.000 2.750 239 I HA 0.799 4.968 4.170 -0.001 0.000 0.308 239 I C -1.315 174.989 176.117 0.312 0.000 1.016 239 I CA -0.887 60.546 61.300 0.223 0.000 1.098 239 I CB 1.501 39.584 38.000 0.138 0.000 1.279 239 I HN 0.532 nan 8.210 nan 0.000 0.454 240 F N 5.586 125.604 119.950 0.114 0.000 2.671 240 F HA 0.611 5.137 4.527 -0.001 0.000 0.332 240 F C -1.905 173.923 175.800 0.047 0.000 1.189 240 F CA -1.450 56.633 58.000 0.137 0.000 0.988 240 F CB 1.304 40.453 39.000 0.249 0.000 1.258 240 F HN 0.349 nan 8.300 nan 0.000 0.471 241 L N 6.848 128.072 121.223 0.002 0.000 2.296 241 L HA 0.457 4.796 4.340 -0.001 0.000 0.286 241 L C -0.835 175.790 176.870 -0.409 0.000 1.023 241 L CA -1.179 53.495 54.840 -0.277 0.000 0.812 241 L CB 1.720 43.684 42.059 -0.160 0.000 1.223 241 L HN 0.547 nan 8.230 nan 0.000 0.421 242 L N 3.847 124.655 121.223 -0.692 0.000 2.265 242 L HA 0.447 4.786 4.340 -0.001 0.000 0.288 242 L C -0.600 176.009 176.870 -0.435 0.000 1.058 242 L CA 0.322 54.754 54.840 -0.681 0.000 0.809 242 L CB 0.841 42.301 42.059 -0.998 0.000 1.179 242 L HN 0.649 nan 8.230 nan 0.000 0.429 243 C N 3.512 122.598 119.300 -0.356 0.000 2.707 243 C HA 0.701 5.161 4.460 -0.001 0.000 0.313 243 C C -0.077 174.801 174.990 -0.187 0.000 1.209 243 C CA -0.819 58.063 59.018 -0.227 0.000 1.635 243 C CB 1.774 29.415 27.740 -0.165 0.000 2.206 243 C HN 0.828 nan 8.230 nan 0.000 0.485 244 E N 0.115 120.240 120.200 -0.125 0.000 2.378 244 E HA 0.365 4.714 4.350 -0.001 0.000 0.265 244 E C -1.094 175.475 176.600 -0.051 0.000 0.932 244 E CA -0.882 55.472 56.400 -0.077 0.000 0.795 244 E CB 1.572 31.235 29.700 -0.061 0.000 1.296 244 E HN 0.529 nan 8.360 nan 0.000 0.438 245 K N 0.441 120.825 120.400 -0.026 0.000 2.368 245 K HA 0.286 4.605 4.320 -0.001 0.000 0.282 245 K C -0.348 176.237 176.600 -0.024 0.000 1.035 245 K CA -0.066 56.210 56.287 -0.018 0.000 0.973 245 K CB 0.579 33.080 32.500 0.001 0.000 0.957 245 K HN 0.593 nan 8.250 nan 0.000 0.474 246 G N 3.875 112.657 108.800 -0.029 0.000 2.410 246 G HA2 0.421 4.380 3.960 -0.001 0.000 0.330 246 G HA3 0.421 4.380 3.960 -0.001 0.000 0.330 246 G C -0.445 174.441 174.900 -0.024 0.000 1.142 246 G CA -0.952 44.131 45.100 -0.028 0.000 0.902 246 G HN 0.650 nan 8.290 nan 0.000 0.491 247 I N 1.429 121.987 120.570 -0.020 0.000 2.471 247 I HA 0.119 4.289 4.170 -0.001 0.000 0.286 247 I C -0.077 176.027 176.117 -0.022 0.000 1.079 247 I CA -0.291 60.998 61.300 -0.018 0.000 1.398 247 I CB 1.128 39.120 38.000 -0.014 0.000 1.403 247 I HN 0.364 nan 8.210 nan 0.000 0.530 248 N N 6.290 124.976 118.700 -0.024 0.000 2.352 248 N HA 0.362 5.101 4.740 -0.001 0.000 0.291 248 N C -1.269 174.227 175.510 -0.024 0.000 1.040 248 N CA -0.534 52.500 53.050 -0.026 0.000 0.864 248 N CB 1.669 40.135 38.487 -0.034 0.000 1.440 248 N HN 0.515 nan 8.380 nan 0.000 0.483 249 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 249 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 249 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 249 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 249 Q HN 0.000 nan 8.270 nan 0.000 0.481