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 3brq_1_A DATA FIRST_RESID 17 DATA SEQUENCE TQTLGLVVTN TLYHXXYFSE LLFHAARXAE EKGRQLLLAD GKHSAEEERQ DATA SEQUENCE AIQYLLDLRC DAIXIYPRFL SVDEIDDIID AHSQPIXVLN RRLRKNSSHS DATA SEQUENCE VWCDHKQTSF NAVAELINAG HQEIAFLTGS XDSPTSIERL AGYKDALAQH DATA SEQUENCE GIALNEKLIA NGKWTPASGA EGVEXLLERX XKFSALVASN DDXAIGAXKA DATA SEQUENCE LHERGVAVPE QVSVIGFDDI AIAPYTVPAL SSVKIPVTEX IQEIIGRLIF DATA SEQUENCE XLDGGDFSPP KTFSGKLIRR DSLIA 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.690 174.700 -0.016 0.000 1.109 17 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 17 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 18 Q N 0.856 120.646 119.800 -0.017 0.000 2.368 18 Q HA 0.611 4.950 4.340 -0.000 0.000 0.237 18 Q C -0.345 175.644 176.000 -0.019 0.000 0.987 18 Q CA -0.559 55.235 55.803 -0.016 0.000 0.896 18 Q CB 1.118 29.847 28.738 -0.015 0.000 1.241 18 Q HN 0.708 nan 8.270 nan 0.000 0.485 19 T N 1.526 116.069 114.554 -0.018 0.000 2.841 19 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 19 T C -0.669 174.021 174.700 -0.015 0.000 1.000 19 T CA -0.643 61.444 62.100 -0.021 0.000 0.977 19 T CB 0.586 69.437 68.868 -0.027 0.000 0.979 19 T HN 0.295 nan 8.240 nan 0.000 0.446 20 L N 2.633 123.847 121.223 -0.015 0.000 2.282 20 L HA 0.668 5.008 4.340 -0.000 0.000 0.288 20 L C 0.867 177.734 176.870 -0.005 0.000 1.033 20 L CA -0.801 54.036 54.840 -0.006 0.000 0.807 20 L CB 1.222 43.276 42.059 -0.007 0.000 1.209 20 L HN 0.723 nan 8.230 nan 0.000 0.423 21 G N 3.172 111.975 108.800 0.004 0.000 2.371 21 G HA2 0.585 4.545 3.960 -0.000 0.000 0.326 21 G HA3 0.585 4.545 3.960 -0.000 0.000 0.326 21 G C -1.489 173.433 174.900 0.036 0.000 1.127 21 G CA -0.372 44.734 45.100 0.010 0.000 0.885 21 G HN 0.344 nan 8.290 nan 0.000 0.477 22 L N 2.749 124.004 121.223 0.052 0.000 2.349 22 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 22 L C -0.745 176.198 176.870 0.122 0.000 0.996 22 L CA -0.901 53.991 54.840 0.087 0.000 0.825 22 L CB 2.082 44.186 42.059 0.076 0.000 1.243 22 L HN 0.268 nan 8.230 nan 0.000 0.412 23 V N 5.997 125.997 119.914 0.144 0.000 2.347 23 V HA 0.653 4.773 4.120 -0.000 0.000 0.280 23 V C -0.563 175.657 176.094 0.210 0.000 1.021 23 V CA -0.508 61.889 62.300 0.162 0.000 0.847 23 V CB 1.572 33.473 31.823 0.131 0.000 0.990 23 V HN 0.544 nan 8.190 nan 0.000 0.444 24 V N 3.334 123.397 119.914 0.248 0.000 2.567 24 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 24 V C 0.248 176.463 176.094 0.201 0.000 1.047 24 V CA -0.568 61.898 62.300 0.275 0.000 0.880 24 V CB 1.956 34.060 31.823 0.467 0.000 1.009 24 V HN 0.877 nan 8.190 nan 0.000 0.429 25 T N 2.673 117.216 114.554 -0.019 0.000 2.946 25 T HA -0.014 4.335 4.350 -0.000 0.000 0.312 25 T C 1.376 175.674 174.700 -0.670 0.000 1.066 25 T CA 0.898 62.855 62.100 -0.239 0.000 1.138 25 T CB 0.213 68.992 68.868 -0.148 0.000 1.014 25 T HN 1.034 nan 8.240 nan 0.000 0.544 26 N N 2.228 120.325 118.700 -1.005 0.000 2.512 26 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 26 N C 1.701 176.681 175.510 -0.884 0.000 1.073 26 N CA 1.399 53.438 53.050 -1.686 0.000 0.911 26 N CB -0.563 37.273 38.487 -1.084 0.000 0.964 26 N HN 0.718 nan 8.380 nan 0.000 0.447 27 T N -1.695 112.553 114.554 -0.510 0.000 2.977 27 T HA -0.020 4.330 4.350 -0.000 0.000 0.271 27 T C 1.370 176.003 174.700 -0.113 0.000 1.105 27 T CA 0.743 62.739 62.100 -0.173 0.000 1.116 27 T CB -0.429 68.387 68.868 -0.086 0.000 0.878 27 T HN 0.268 nan 8.240 nan 0.000 0.509 28 L N -0.485 120.563 121.223 -0.292 0.000 2.607 28 L HA 0.277 4.616 4.340 -0.000 0.000 0.228 28 L C 0.241 176.939 176.870 -0.286 0.000 1.123 28 L CA -0.319 54.404 54.840 -0.196 0.000 0.890 28 L CB -0.099 41.792 42.059 -0.281 0.000 1.103 28 L HN 0.191 nan 8.230 nan 0.000 0.468 29 Y N 1.391 121.172 120.300 -0.865 0.000 2.851 29 Y HA 0.272 4.821 4.550 -0.000 0.000 0.369 29 Y C 0.582 175.849 175.900 -1.055 0.000 1.226 29 Y CA -0.613 56.689 58.100 -1.331 0.000 1.949 29 Y CB -1.540 36.298 38.460 -1.037 0.000 2.059 29 Y HN 0.161 nan 8.280 nan 0.000 0.420 34 F N 2.046 122.098 119.950 0.170 0.000 2.146 34 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 34 F C 2.513 178.298 175.800 -0.025 0.000 1.096 34 F CA 2.366 60.418 58.000 0.088 0.000 1.275 34 F CB -0.563 38.510 39.000 0.123 0.000 1.008 34 F HN 0.162 nan 8.300 nan 0.000 0.480 35 S N -0.315 115.354 115.700 -0.052 0.000 2.374 35 S HA -0.279 4.190 4.470 -0.000 0.000 0.227 35 S C 1.977 176.456 174.600 -0.202 0.000 1.037 35 S CA 1.627 59.737 58.200 -0.149 0.000 1.024 35 S CB -0.939 62.249 63.200 -0.020 0.000 0.861 35 S HN 0.622 nan 8.310 nan 0.000 0.456 36 E N 0.823 120.933 120.200 -0.150 0.000 2.015 36 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 36 E C 2.170 178.721 176.600 -0.081 0.000 0.991 36 E CA 1.261 57.626 56.400 -0.059 0.000 0.802 36 E CB -0.363 29.308 29.700 -0.048 0.000 0.759 36 E HN 0.500 nan 8.360 nan 0.000 0.447 37 L N 1.299 122.348 121.223 -0.289 0.000 2.021 37 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 37 L C 2.247 178.955 176.870 -0.270 0.000 1.074 37 L CA 1.654 56.322 54.840 -0.286 0.000 0.760 37 L CB -0.634 41.230 42.059 -0.326 0.000 0.889 37 L HN 0.119 nan 8.230 nan 0.000 0.433 38 L N -1.750 119.205 121.223 -0.447 0.000 2.017 38 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 38 L C 2.367 179.095 176.870 -0.237 0.000 1.073 38 L CA 1.692 56.289 54.840 -0.405 0.000 0.745 38 L CB -0.524 41.174 42.059 -0.602 0.000 0.894 38 L HN 0.422 nan 8.230 nan 0.000 0.432 39 F N -0.338 119.403 119.950 -0.347 0.000 2.095 39 F HA -0.308 4.219 4.527 -0.001 0.000 0.298 39 F C 2.647 178.241 175.800 -0.343 0.000 1.104 39 F CA 1.952 59.739 58.000 -0.354 0.000 1.232 39 F CB -0.360 38.370 39.000 -0.449 0.000 0.987 39 F HN 0.181 nan 8.300 nan 0.000 0.475 40 H N -0.360 118.593 119.070 -0.194 0.000 2.403 40 H HA 0.106 4.662 4.556 -0.001 0.000 0.298 40 H C 2.385 177.564 175.328 -0.249 0.000 1.059 40 H CA 1.148 57.044 56.048 -0.253 0.000 1.363 40 H CB -0.878 28.822 29.762 -0.105 0.000 1.410 40 H HN 0.396 nan 8.280 nan 0.000 0.528 41 A N 1.410 124.168 122.820 -0.104 0.000 1.883 41 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 41 A C 2.698 180.193 177.584 -0.148 0.000 1.186 41 A CA 1.889 53.860 52.037 -0.110 0.000 0.624 41 A CB -0.835 18.106 19.000 -0.098 0.000 0.822 41 A HN 0.425 nan 8.150 nan 0.000 0.444 42 A N -0.308 122.389 122.820 -0.206 0.000 1.858 42 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 42 A C 1.707 179.140 177.584 -0.252 0.000 1.190 42 A CA 1.633 53.543 52.037 -0.211 0.000 0.617 42 A CB -0.418 18.449 19.000 -0.221 0.000 0.827 42 A HN 0.520 nan 8.150 nan 0.000 0.443 46 E N 0.985 121.133 120.200 -0.087 0.000 2.106 46 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 46 E C 1.416 177.979 176.600 -0.062 0.000 0.984 46 E CA 1.332 57.687 56.400 -0.076 0.000 0.806 46 E CB -0.149 29.494 29.700 -0.095 0.000 0.750 46 E HN 0.752 nan 8.360 nan 0.000 0.458 47 E N 0.482 120.643 120.200 -0.066 0.000 2.333 47 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 47 E C 1.238 177.816 176.600 -0.036 0.000 1.007 47 E CA 0.660 57.031 56.400 -0.048 0.000 0.845 47 E CB 0.225 29.896 29.700 -0.048 0.000 0.766 47 E HN 0.005 nan 8.360 nan 0.000 0.507 48 K N -0.876 119.502 120.400 -0.036 0.000 2.358 48 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 48 K C 0.850 177.435 176.600 -0.024 0.000 1.030 48 K CA 0.569 56.840 56.287 -0.026 0.000 1.097 48 K CB 1.293 33.780 32.500 -0.023 0.000 0.862 48 K HN 0.189 nan 8.250 nan 0.000 0.534 49 G N 2.139 110.922 108.800 -0.030 0.000 2.137 49 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 49 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 49 G C -0.153 174.731 174.900 -0.027 0.000 1.002 49 G CA 0.035 45.119 45.100 -0.027 0.000 0.702 49 G HN 0.201 nan 8.290 nan 0.000 0.515 50 R N -0.773 119.708 120.500 -0.032 0.000 2.787 50 R HA 0.745 5.085 4.340 -0.000 0.000 0.271 50 R C -0.017 176.261 176.300 -0.036 0.000 0.993 50 R CA -0.897 55.185 56.100 -0.030 0.000 0.993 50 R CB 0.907 31.191 30.300 -0.027 0.000 1.155 50 R HN 0.222 nan 8.270 nan 0.000 0.486 51 Q N 1.465 121.245 119.800 -0.033 0.000 2.278 51 Q HA 0.391 4.731 4.340 -0.000 0.000 0.257 51 Q C -1.413 174.565 176.000 -0.036 0.000 0.928 51 Q CA -0.561 55.221 55.803 -0.036 0.000 0.932 51 Q CB 1.105 29.825 28.738 -0.031 0.000 1.221 51 Q HN 0.451 nan 8.270 nan 0.000 0.434 52 L N 4.833 126.029 121.223 -0.044 0.000 2.292 52 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 52 L C -1.536 175.315 176.870 -0.033 0.000 1.065 52 L CA -0.420 54.396 54.840 -0.041 0.000 0.806 52 L CB 1.101 43.126 42.059 -0.057 0.000 1.175 52 L HN 0.759 nan 8.230 nan 0.000 0.431 53 L N 5.687 126.897 121.223 -0.023 0.000 2.385 53 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 53 L C -1.398 175.476 176.870 0.006 0.000 0.990 53 L CA -0.287 54.543 54.840 -0.016 0.000 0.821 53 L CB 1.807 43.847 42.059 -0.031 0.000 1.279 53 L HN 0.669 nan 8.230 nan 0.000 0.412 54 L N 4.481 125.719 121.223 0.025 0.000 2.346 54 L HA 0.993 5.332 4.340 -0.000 0.000 0.274 54 L C -0.841 176.089 176.870 0.101 0.000 1.007 54 L CA -0.220 54.659 54.840 0.066 0.000 0.818 54 L CB 1.715 43.813 42.059 0.065 0.000 1.284 54 L HN 0.798 nan 8.230 nan 0.000 0.424 55 A N 2.659 125.560 122.820 0.136 0.000 2.356 55 A HA 0.523 4.843 4.320 -0.000 0.000 0.323 55 A C -1.454 176.249 177.584 0.199 0.000 1.119 55 A CA -0.612 51.530 52.037 0.175 0.000 0.790 55 A CB 1.397 20.510 19.000 0.189 0.000 1.273 55 A HN 0.709 nan 8.150 nan 0.000 0.452 56 D N 1.271 121.781 120.400 0.182 0.000 2.313 56 D HA 0.422 5.061 4.640 -0.000 0.000 0.239 56 D C 1.253 177.588 176.300 0.058 0.000 1.142 56 D CA 0.504 54.589 54.000 0.141 0.000 0.847 56 D CB 1.331 42.193 40.800 0.103 0.000 1.082 56 D HN 0.486 nan 8.370 nan 0.000 0.480 57 G N 3.454 112.275 108.800 0.035 0.000 2.598 57 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.215 57 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.215 57 G C 0.823 175.691 174.900 -0.054 0.000 1.131 57 G CA 0.535 45.648 45.100 0.023 0.000 0.785 57 G HN 0.695 nan 8.290 nan 0.000 0.539 58 K N -1.737 118.569 120.400 -0.157 0.000 1.957 58 K HA -0.283 4.037 4.320 -0.000 0.000 0.155 58 K C 0.038 176.363 176.600 -0.459 0.000 1.342 58 K CA 1.777 57.916 56.287 -0.247 0.000 0.382 58 K CB -0.802 31.653 32.500 -0.075 0.000 0.664 58 K HN 0.433 nan 8.250 nan 0.000 0.799 59 H N 0.114 118.995 119.070 -0.314 0.000 2.651 59 H HA 0.375 4.931 4.556 -0.000 0.000 0.241 59 H C -1.226 173.414 175.328 -1.146 0.000 1.225 59 H CA 0.386 56.048 56.048 -0.642 0.000 0.942 59 H CB 0.831 30.405 29.762 -0.314 0.000 1.996 59 H HN 0.473 nan 8.280 nan 0.000 0.600 60 S N -1.550 113.540 115.700 -1.017 0.000 2.578 60 S HA 0.557 5.026 4.470 -0.000 0.000 0.272 60 S C 0.878 175.329 174.600 -0.248 0.000 1.145 60 S CA -0.450 57.357 58.200 -0.654 0.000 0.835 60 S CB 1.142 64.164 63.200 -0.297 0.000 1.104 60 S HN 0.116 nan 8.310 nan 0.000 0.458 61 A N 1.221 124.023 122.820 -0.030 0.000 1.883 61 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 61 A C 1.968 179.570 177.584 0.030 0.000 1.186 61 A CA 2.366 54.453 52.037 0.083 0.000 0.624 61 A CB -1.350 17.708 19.000 0.097 0.000 0.822 61 A HN 1.046 nan 8.150 nan 0.000 0.444 62 E N 0.397 120.593 120.200 -0.007 0.000 2.097 62 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 62 E C 1.811 178.404 176.600 -0.011 0.000 1.000 62 E CA 2.112 58.508 56.400 -0.008 0.000 0.804 62 E CB -0.365 29.321 29.700 -0.023 0.000 0.740 62 E HN 0.734 nan 8.360 nan 0.000 0.454 63 E N -0.354 119.822 120.200 -0.040 0.000 2.208 63 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 63 E C 2.030 178.634 176.600 0.006 0.000 0.988 63 E CA 0.843 57.223 56.400 -0.034 0.000 0.828 63 E CB -0.006 29.651 29.700 -0.072 0.000 0.763 63 E HN 0.402 nan 8.360 nan 0.000 0.478 64 E N 0.555 120.773 120.200 0.030 0.000 2.046 64 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 64 E C 2.145 178.786 176.600 0.068 0.000 0.982 64 E CA 0.383 56.826 56.400 0.071 0.000 0.800 64 E CB 0.003 29.774 29.700 0.119 0.000 0.756 64 E HN 0.064 nan 8.360 nan 0.000 0.449 65 R N 1.191 121.727 120.500 0.060 0.000 2.096 65 R HA -0.239 4.101 4.340 -0.000 0.000 0.240 65 R C 2.190 178.526 176.300 0.059 0.000 1.139 65 R CA 1.902 58.037 56.100 0.057 0.000 0.952 65 R CB -0.089 30.243 30.300 0.054 0.000 0.854 65 R HN 0.218 nan 8.270 nan 0.000 0.436 66 Q N -0.536 119.293 119.800 0.049 0.000 2.170 66 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 66 Q C 2.111 178.166 176.000 0.092 0.000 0.976 66 Q CA 1.431 57.265 55.803 0.052 0.000 0.858 66 Q CB -0.080 28.665 28.738 0.012 0.000 0.907 66 Q HN 0.482 nan 8.270 nan 0.000 0.433 67 A N 1.097 123.973 122.820 0.092 0.000 1.877 67 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 67 A C 2.036 179.706 177.584 0.145 0.000 1.186 67 A CA 1.131 53.255 52.037 0.144 0.000 0.620 67 A CB -0.624 18.446 19.000 0.116 0.000 0.822 67 A HN 0.284 nan 8.150 nan 0.000 0.443 68 I N -0.855 119.768 120.570 0.088 0.000 2.127 68 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 68 I C 2.792 178.929 176.117 0.034 0.000 1.075 68 I CA 1.884 63.207 61.300 0.038 0.000 1.334 68 I CB -0.345 37.650 38.000 -0.009 0.000 1.040 68 I HN 0.348 nan 8.210 nan 0.000 0.405 69 Q N 0.243 120.085 119.800 0.071 0.000 2.096 69 Q HA -0.263 4.076 4.340 -0.000 0.000 0.204 69 Q C 2.054 178.150 176.000 0.159 0.000 0.982 69 Q CA 1.853 57.721 55.803 0.109 0.000 0.850 69 Q CB -0.605 28.211 28.738 0.131 0.000 0.901 69 Q HN 0.527 nan 8.270 nan 0.000 0.422 70 Y N 0.366 120.683 120.300 0.028 0.000 2.070 70 Y HA -0.239 4.311 4.550 -0.000 0.000 0.280 70 Y C 1.832 177.748 175.900 0.027 0.000 1.148 70 Y CA 1.879 59.996 58.100 0.029 0.000 1.125 70 Y CB -0.709 37.768 38.460 0.028 0.000 0.975 70 Y HN 0.162 nan 8.280 nan 0.000 0.492 71 L N -0.613 120.583 121.223 -0.045 0.000 2.043 71 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 71 L C 2.628 179.449 176.870 -0.082 0.000 1.075 71 L CA 1.453 56.212 54.840 -0.134 0.000 0.752 71 L CB -0.814 41.214 42.059 -0.051 0.000 0.891 71 L HN 0.282 nan 8.230 nan 0.000 0.432 72 L N -0.433 120.777 121.223 -0.022 0.000 2.042 72 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 72 L C 2.105 178.984 176.870 0.015 0.000 1.076 72 L CA 1.232 56.076 54.840 0.006 0.000 0.749 72 L CB -0.625 41.457 42.059 0.038 0.000 0.893 72 L HN 0.310 nan 8.230 nan 0.000 0.432 73 D N -0.157 120.259 120.400 0.026 0.000 2.312 73 D HA -0.054 4.585 4.640 -0.000 0.000 0.211 73 D C 2.051 178.341 176.300 -0.017 0.000 0.964 73 D CA 0.865 54.886 54.000 0.036 0.000 0.877 73 D CB 0.068 40.924 40.800 0.093 0.000 0.924 73 D HN 0.326 nan 8.370 nan 0.000 0.515 74 L N 0.097 121.261 121.223 -0.098 0.000 2.612 74 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 74 L C 0.279 177.104 176.870 -0.076 0.000 1.140 74 L CA 0.016 54.778 54.840 -0.130 0.000 0.896 74 L CB -0.068 41.833 42.059 -0.265 0.000 1.065 74 L HN -0.083 nan 8.230 nan 0.000 0.447 75 R N -1.793 118.681 120.500 -0.043 0.000 3.656 75 R HA -0.148 4.192 4.340 -0.000 0.000 0.297 75 R C 0.013 176.298 176.300 -0.024 0.000 1.166 75 R CA 0.200 56.288 56.100 -0.020 0.000 0.799 75 R CB -2.960 27.332 30.300 -0.014 0.000 1.285 75 R HN 0.306 nan 8.270 nan 0.000 0.477 76 C N 1.112 120.391 119.300 -0.035 0.000 2.634 76 C HA 0.001 4.460 4.460 -0.000 0.000 0.417 76 C C 2.059 177.046 174.990 -0.005 0.000 1.334 76 C CA -0.232 58.772 59.018 -0.025 0.000 1.829 76 C CB 0.276 27.998 27.740 -0.030 0.000 2.665 76 C HN 0.426 nan 8.230 nan 0.000 0.614 77 D N 0.698 121.097 120.400 -0.002 0.000 2.271 77 D HA 0.171 4.811 4.640 -0.000 0.000 0.206 77 D C 0.541 176.854 176.300 0.021 0.000 0.967 77 D CA 0.963 54.968 54.000 0.008 0.000 0.867 77 D CB 0.344 41.144 40.800 0.000 0.000 0.960 77 D HN 0.722 nan 8.370 nan 0.000 0.509 78 A N 0.308 123.140 122.820 0.021 0.000 2.604 78 A HA 0.557 4.877 4.320 -0.000 0.000 0.295 78 A C -1.208 176.397 177.584 0.036 0.000 1.067 78 A CA -0.619 51.442 52.037 0.041 0.000 0.683 78 A CB 1.641 20.665 19.000 0.041 0.000 1.281 78 A HN -0.090 nan 8.150 nan 0.000 0.407 82 Y N 9.563 129.939 120.300 0.125 0.000 2.842 82 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 82 Y C -2.686 173.274 175.900 0.101 0.000 1.019 82 Y CA -3.216 54.964 58.100 0.134 0.000 1.258 82 Y CB 0.382 38.950 38.460 0.181 0.000 1.106 82 Y HN 0.266 nan 8.280 nan 0.000 0.545 83 P HA 0.306 nan 4.420 nan 0.000 0.277 83 P C -0.189 177.098 177.300 -0.022 0.000 1.240 83 P CA -0.142 63.023 63.100 0.109 0.000 0.798 83 P CB 2.419 34.191 31.700 0.121 0.000 0.979 84 R N 0.870 121.276 120.500 -0.156 0.000 2.383 84 R HA 0.352 4.692 4.340 -0.000 0.000 0.205 84 R C 1.275 177.232 176.300 -0.571 0.000 0.875 84 R CA 0.904 56.723 56.100 -0.468 0.000 1.039 84 R CB -0.214 29.581 30.300 -0.841 0.000 1.267 84 R HN 0.376 nan 8.270 nan 0.000 0.635 85 F N -1.045 118.903 119.950 -0.004 0.000 2.619 85 F HA 0.334 4.861 4.527 -0.000 0.000 0.281 85 F C 0.294 176.103 175.800 0.015 0.000 1.065 85 F CA -0.512 57.490 58.000 0.004 0.000 1.304 85 F CB -0.014 38.984 39.000 -0.004 0.000 1.059 85 F HN -0.194 nan 8.300 nan 0.000 0.648 86 L N 1.952 123.290 121.223 0.190 0.000 2.499 86 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 86 L C 0.809 177.724 176.870 0.075 0.000 1.195 86 L CA -0.404 54.505 54.840 0.116 0.000 0.882 86 L CB 0.144 42.264 42.059 0.102 0.000 1.133 86 L HN 0.203 nan 8.230 nan 0.000 0.483 87 S N 2.908 118.643 115.700 0.058 0.000 2.681 87 S HA 0.298 4.768 4.470 -0.000 0.000 0.270 87 S C 1.277 175.890 174.600 0.022 0.000 1.209 87 S CA -0.154 58.067 58.200 0.035 0.000 0.988 87 S CB 1.146 64.363 63.200 0.028 0.000 1.006 87 S HN 0.625 nan 8.310 nan 0.000 0.558 88 V N -0.251 119.665 119.914 0.003 0.000 2.427 88 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 88 V C 1.636 177.720 176.094 -0.017 0.000 1.051 88 V CA 2.238 64.530 62.300 -0.013 0.000 1.048 88 V CB -1.342 30.458 31.823 -0.039 0.000 0.666 88 V HN 0.806 nan 8.190 nan 0.000 0.456 89 D N 0.676 121.069 120.400 -0.013 0.000 2.103 89 D HA -0.203 4.436 4.640 -0.000 0.000 0.190 89 D C 2.183 178.480 176.300 -0.005 0.000 0.997 89 D CA 2.229 56.221 54.000 -0.013 0.000 0.833 89 D CB -0.392 40.404 40.800 -0.007 0.000 0.961 89 D HN 0.688 nan 8.370 nan 0.000 0.447 90 E N -0.217 119.988 120.200 0.009 0.000 2.097 90 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 90 E C 2.273 178.885 176.600 0.021 0.000 1.000 90 E CA 0.748 57.160 56.400 0.021 0.000 0.804 90 E CB -0.122 29.599 29.700 0.035 0.000 0.740 90 E HN 0.326 nan 8.360 nan 0.000 0.454 91 I N 0.881 121.461 120.570 0.015 0.000 2.286 91 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 91 I C 1.946 178.052 176.117 -0.019 0.000 1.104 91 I CA 0.811 62.118 61.300 0.012 0.000 1.397 91 I CB -0.098 37.914 38.000 0.019 0.000 1.072 91 I HN 0.041 nan 8.210 nan 0.000 0.417 92 D N 0.866 121.241 120.400 -0.040 0.000 2.144 92 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 92 D C 1.691 177.954 176.300 -0.062 0.000 0.984 92 D CA 1.282 55.233 54.000 -0.080 0.000 0.834 92 D CB -0.168 40.584 40.800 -0.081 0.000 0.955 92 D HN 0.289 nan 8.370 nan 0.000 0.465 93 D N 0.151 120.536 120.400 -0.025 0.000 2.117 93 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 93 D C 2.257 178.578 176.300 0.035 0.000 0.982 93 D CA 0.280 54.277 54.000 -0.004 0.000 0.828 93 D CB -0.245 40.557 40.800 0.004 0.000 0.967 93 D HN 0.263 nan 8.370 nan 0.000 0.464 94 I N 0.780 121.386 120.570 0.060 0.000 2.208 94 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 94 I C 2.330 178.559 176.117 0.186 0.000 1.097 94 I CA 0.815 62.200 61.300 0.142 0.000 1.363 94 I CB -0.146 37.903 38.000 0.081 0.000 1.051 94 I HN -0.020 nan 8.210 nan 0.000 0.413 95 I N 0.482 121.078 120.570 0.043 0.000 2.208 95 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 95 I C 1.954 178.075 176.117 0.006 0.000 1.097 95 I CA 1.410 62.699 61.300 -0.018 0.000 1.363 95 I CB -0.563 37.301 38.000 -0.227 0.000 1.051 95 I HN 0.280 nan 8.210 nan 0.000 0.413 96 D N 1.130 121.517 120.400 -0.021 0.000 2.178 96 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 96 D C 2.064 178.359 176.300 -0.009 0.000 0.974 96 D CA 1.327 55.311 54.000 -0.028 0.000 0.841 96 D CB -0.059 40.716 40.800 -0.043 0.000 0.953 96 D HN 0.350 nan 8.370 nan 0.000 0.478 97 A N 0.057 122.879 122.820 0.002 0.000 2.235 97 A HA -0.001 4.319 4.320 -0.000 0.000 0.208 97 A C -0.074 177.290 177.584 -0.367 0.000 1.172 97 A CA 0.465 52.411 52.037 -0.153 0.000 0.786 97 A CB -0.325 18.558 19.000 -0.194 0.000 0.804 97 A HN 0.210 nan 8.150 nan 0.000 0.479 98 H N -2.274 116.805 119.070 0.015 0.000 2.806 98 H HA 0.376 4.932 4.556 -0.000 0.000 0.367 98 H C 0.985 176.341 175.328 0.046 0.000 1.136 98 H CA -0.006 56.061 56.048 0.033 0.000 1.178 98 H CB 1.839 31.627 29.762 0.043 0.000 1.718 98 H HN 0.132 nan 8.280 nan 0.000 0.540 99 S N 1.244 117.041 115.700 0.162 0.000 2.458 99 S HA -0.016 4.453 4.470 -0.000 0.000 0.223 99 S C 0.468 175.157 174.600 0.149 0.000 1.019 99 S CA -0.136 58.141 58.200 0.128 0.000 0.937 99 S CB -0.057 63.192 63.200 0.082 0.000 0.788 99 S HN 0.565 nan 8.310 nan 0.000 0.511 100 Q N 3.108 123.001 119.800 0.155 0.000 2.330 100 Q HA 0.325 4.665 4.340 -0.000 0.000 0.279 100 Q C -2.636 173.467 176.000 0.172 0.000 1.024 100 Q CA -1.256 54.626 55.803 0.130 0.000 0.900 100 Q CB -0.364 28.431 28.738 0.095 0.000 1.221 100 Q HN 0.235 nan 8.270 nan 0.000 0.396 101 P HA -0.066 nan 4.420 nan 0.000 0.260 101 P C -0.785 176.656 177.300 0.235 0.000 1.185 101 P CA 0.872 64.143 63.100 0.286 0.000 0.763 101 P CB 0.400 32.209 31.700 0.182 0.000 0.776 105 L N 4.826 126.120 121.223 0.118 0.000 2.307 105 L HA 0.755 5.094 4.340 -0.000 0.000 0.284 105 L C 0.708 177.594 176.870 0.028 0.000 1.023 105 L CA 0.650 55.516 54.840 0.043 0.000 0.810 105 L CB 1.086 43.111 42.059 -0.056 0.000 1.231 105 L HN 0.749 nan 8.230 nan 0.000 0.423 106 N N 2.276 121.032 118.700 0.093 0.000 2.829 106 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 106 N C -0.571 175.131 175.510 0.319 0.000 1.090 106 N CA 0.661 53.821 53.050 0.184 0.000 0.781 106 N CB -0.828 37.651 38.487 -0.013 0.000 1.124 106 N HN 0.546 nan 8.380 nan 0.000 0.559 107 R N 0.326 120.993 120.500 0.279 0.000 2.626 107 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 107 R C -0.772 175.529 176.300 0.002 0.000 1.031 107 R CA -0.546 55.651 56.100 0.162 0.000 0.898 107 R CB 1.331 31.704 30.300 0.122 0.000 1.222 107 R HN 0.140 nan 8.270 nan 0.000 0.455 108 R N 3.701 124.033 120.500 -0.279 0.000 2.229 108 R HA 0.450 4.790 4.340 -0.000 0.000 0.328 108 R C -0.563 175.575 176.300 -0.269 0.000 1.009 108 R CA -0.446 55.335 56.100 -0.531 0.000 0.864 108 R CB 0.594 30.254 30.300 -1.068 0.000 1.085 108 R HN 0.524 nan 8.270 nan 0.000 0.453 109 L N 4.380 125.501 121.223 -0.171 0.000 2.357 109 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 109 L C 1.433 178.232 176.870 -0.119 0.000 1.080 109 L CA -0.432 54.341 54.840 -0.112 0.000 0.803 109 L CB 1.503 43.521 42.059 -0.068 0.000 1.174 109 L HN 0.659 nan 8.230 nan 0.000 0.443 110 R N 0.941 121.382 120.500 -0.098 0.000 2.052 110 R HA -0.030 4.310 4.340 -0.000 0.000 0.224 110 R C 2.003 178.262 176.300 -0.069 0.000 1.149 110 R CA 1.042 57.092 56.100 -0.084 0.000 0.962 110 R CB 0.016 30.273 30.300 -0.071 0.000 0.856 110 R HN 0.496 nan 8.270 nan 0.000 0.433 111 K N 0.638 120.994 120.400 -0.073 0.000 1.995 111 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 111 K C 0.288 176.835 176.600 -0.088 0.000 1.041 111 K CA 1.518 57.760 56.287 -0.075 0.000 0.942 111 K CB 0.043 32.493 32.500 -0.084 0.000 0.731 111 K HN 0.064 nan 8.250 nan 0.000 0.439 112 N N 1.138 119.755 118.700 -0.137 0.000 2.623 112 N HA 0.016 4.756 4.740 -0.000 0.000 0.263 112 N C 0.476 175.963 175.510 -0.038 0.000 1.218 112 N CA -0.091 52.852 53.050 -0.178 0.000 0.949 112 N CB 0.736 38.901 38.487 -0.537 0.000 1.270 112 N HN 0.204 nan 8.380 nan 0.000 0.507 113 S N -0.734 114.954 115.700 -0.019 0.000 2.423 113 S HA -0.289 4.181 4.470 -0.000 0.000 0.238 113 S C 2.058 176.707 174.600 0.082 0.000 1.028 113 S CA 1.419 59.623 58.200 0.006 0.000 1.000 113 S CB -0.492 62.698 63.200 -0.016 0.000 0.797 113 S HN 0.576 nan 8.310 nan 0.000 0.487 114 S N 1.345 117.117 115.700 0.120 0.000 2.507 114 S HA -0.102 4.367 4.470 -0.000 0.000 0.235 114 S C 1.259 175.986 174.600 0.212 0.000 0.988 114 S CA 0.492 58.797 58.200 0.176 0.000 0.944 114 S CB -0.856 62.459 63.200 0.192 0.000 0.762 114 S HN 0.752 nan 8.310 nan 0.000 0.526 115 H N 0.312 119.377 119.070 -0.008 0.000 2.524 115 H HA 0.388 4.943 4.556 -0.000 0.000 0.280 115 H C -0.107 175.285 175.328 0.106 0.000 1.018 115 H CA -0.035 56.032 56.048 0.032 0.000 1.165 115 H CB 0.347 30.014 29.762 -0.160 0.000 1.411 115 H HN 0.334 nan 8.280 nan 0.000 0.569 116 S N 1.136 116.960 115.700 0.208 0.000 2.482 116 S HA 0.410 4.879 4.470 -0.000 0.000 0.303 116 S C -0.439 174.297 174.600 0.227 0.000 1.091 116 S CA -0.600 57.706 58.200 0.176 0.000 1.057 116 S CB 1.579 64.837 63.200 0.098 0.000 1.031 116 S HN -0.011 nan 8.310 nan 0.000 0.485 117 V N 6.689 126.745 119.914 0.237 0.000 2.407 117 V HA 0.680 4.800 4.120 -0.000 0.000 0.291 117 V C -0.671 175.613 176.094 0.318 0.000 1.018 117 V CA -0.589 61.877 62.300 0.276 0.000 0.842 117 V CB 1.256 33.174 31.823 0.159 0.000 0.996 117 V HN 0.869 nan 8.190 nan 0.000 0.426 118 W N 5.906 127.276 121.300 0.117 0.000 3.167 118 W HA 0.666 5.326 4.660 -0.001 0.000 0.324 118 W C -1.711 174.851 176.519 0.072 0.000 1.230 118 W CA -1.458 55.927 57.345 0.067 0.000 1.184 118 W CB 1.346 30.848 29.460 0.070 0.000 1.414 118 W HN 0.687 nan 8.180 nan 0.000 0.551 119 C N 4.272 123.136 119.300 -0.727 0.000 2.382 119 C HA 0.386 4.846 4.460 -0.000 0.000 0.327 119 C C 0.046 174.096 174.990 -1.567 0.000 1.250 119 C CA -0.296 58.154 59.018 -0.947 0.000 1.707 119 C CB 0.861 28.144 27.740 -0.762 0.000 2.272 119 C HN 0.608 nan 8.230 nan 0.000 0.506 120 D N 3.000 122.694 120.400 -1.176 0.000 2.470 120 D HA 0.126 4.766 4.640 -0.000 0.000 0.226 120 D C 1.332 177.363 176.300 -0.448 0.000 1.196 120 D CA 0.264 53.736 54.000 -0.879 0.000 0.979 120 D CB 0.035 40.623 40.800 -0.354 0.000 1.059 120 D HN 0.714 nan 8.370 nan 0.000 0.515 121 H N 2.277 121.193 119.070 -0.257 0.000 2.423 121 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 121 H C 1.752 177.108 175.328 0.047 0.000 1.075 121 H CA 0.984 56.996 56.048 -0.061 0.000 1.342 121 H CB 0.404 30.131 29.762 -0.058 0.000 1.395 121 H HN 0.413 nan 8.280 nan 0.000 0.530 122 K N 0.796 121.290 120.400 0.156 0.000 2.057 122 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 122 K C 2.314 179.029 176.600 0.191 0.000 1.050 122 K CA 1.321 57.711 56.287 0.172 0.000 0.935 122 K CB 0.227 32.819 32.500 0.153 0.000 0.715 122 K HN 0.009 nan 8.250 nan 0.000 0.439 123 Q N 0.269 120.138 119.800 0.115 0.000 2.084 123 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 123 Q C 2.006 178.129 176.000 0.206 0.000 0.978 123 Q CA 2.404 58.273 55.803 0.110 0.000 0.844 123 Q CB -0.565 28.179 28.738 0.010 0.000 0.898 123 Q HN 0.479 nan 8.270 nan 0.000 0.426 124 T N -2.091 112.567 114.554 0.174 0.000 2.951 124 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 124 T C 1.969 176.883 174.700 0.356 0.000 1.073 124 T CA 1.502 63.737 62.100 0.226 0.000 1.134 124 T CB -0.435 68.543 68.868 0.182 0.000 0.884 124 T HN 0.249 nan 8.240 nan 0.000 0.479 125 S N -0.120 115.856 115.700 0.461 0.000 2.356 125 S HA -0.067 4.402 4.470 -0.000 0.000 0.223 125 S C 1.598 176.446 174.600 0.413 0.000 1.032 125 S CA 1.338 59.888 58.200 0.584 0.000 1.005 125 S CB -0.903 62.591 63.200 0.490 0.000 0.867 125 S HN 0.638 nan 8.310 nan 0.000 0.449 126 F N 3.193 123.266 119.950 0.206 0.000 2.043 126 F HA -0.242 4.284 4.527 -0.001 0.000 0.297 126 F C 2.009 177.884 175.800 0.125 0.000 1.118 126 F CA 2.335 60.420 58.000 0.142 0.000 1.202 126 F CB -0.682 38.381 39.000 0.105 0.000 0.965 126 F HN 0.272 nan 8.300 nan 0.000 0.482 127 N N 0.835 119.801 118.700 0.442 0.000 2.205 127 N HA -0.158 4.581 4.740 -0.000 0.000 0.186 127 N C 1.861 177.417 175.510 0.077 0.000 1.015 127 N CA 1.388 54.601 53.050 0.272 0.000 0.862 127 N CB -0.831 37.813 38.487 0.262 0.000 0.986 127 N HN 0.508 nan 8.380 nan 0.000 0.429 128 A N 0.546 123.409 122.820 0.070 0.000 1.872 128 A HA -0.004 4.315 4.320 -0.000 0.000 0.214 128 A C 2.437 180.002 177.584 -0.031 0.000 1.187 128 A CA 0.996 53.023 52.037 -0.017 0.000 0.614 128 A CB -0.682 18.245 19.000 -0.121 0.000 0.826 128 A HN 0.080 nan 8.150 nan 0.000 0.442 129 V N 0.201 120.119 119.914 0.006 0.000 2.407 129 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 129 V C 3.020 179.003 176.094 -0.184 0.000 1.055 129 V CA 1.899 64.186 62.300 -0.023 0.000 1.049 129 V CB -1.301 30.559 31.823 0.062 0.000 0.662 129 V HN 0.594 nan 8.190 nan 0.000 0.455 130 A N -0.592 122.053 122.820 -0.293 0.000 1.933 130 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 130 A C 2.202 179.673 177.584 -0.188 0.000 1.175 130 A CA 1.716 53.533 52.037 -0.367 0.000 0.628 130 A CB -0.432 18.387 19.000 -0.301 0.000 0.814 130 A HN 0.602 nan 8.150 nan 0.000 0.444 131 E N -0.363 119.785 120.200 -0.088 0.000 2.268 131 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 131 E C 1.819 178.409 176.600 -0.017 0.000 0.995 131 E CA 0.638 57.018 56.400 -0.033 0.000 0.836 131 E CB -0.170 29.520 29.700 -0.016 0.000 0.763 131 E HN 0.660 nan 8.360 nan 0.000 0.491 132 L N 0.187 121.390 121.223 -0.034 0.000 2.095 132 L HA -0.113 4.227 4.340 -0.000 0.000 0.204 132 L C 2.353 179.284 176.870 0.102 0.000 1.080 132 L CA 0.674 55.541 54.840 0.046 0.000 0.759 132 L CB -0.339 41.688 42.059 -0.054 0.000 0.914 132 L HN 0.115 nan 8.230 nan 0.000 0.439 133 I N 0.361 120.885 120.570 -0.076 0.000 2.127 133 I HA -0.302 3.867 4.170 -0.000 0.000 0.241 133 I C 2.129 178.203 176.117 -0.071 0.000 1.075 133 I CA 1.311 62.530 61.300 -0.134 0.000 1.334 133 I CB -0.489 37.231 38.000 -0.466 0.000 1.040 133 I HN 0.298 nan 8.210 nan 0.000 0.405 134 N N 0.910 119.569 118.700 -0.070 0.000 2.364 134 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 134 N C 1.634 177.146 175.510 0.004 0.000 1.022 134 N CA 1.341 54.388 53.050 -0.005 0.000 0.883 134 N CB -0.284 38.215 38.487 0.020 0.000 0.965 134 N HN 0.396 nan 8.380 nan 0.000 0.438 135 A N -0.536 122.295 122.820 0.018 0.000 2.208 135 A HA 0.430 4.750 4.320 -0.000 0.000 0.209 135 A C 1.493 179.031 177.584 -0.077 0.000 1.161 135 A CA 0.924 52.967 52.037 0.010 0.000 0.782 135 A CB -0.033 19.012 19.000 0.076 0.000 0.816 135 A HN 0.311 nan 8.150 nan 0.000 0.477 136 G N -1.745 107.003 108.800 -0.085 0.000 2.205 136 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.180 136 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.180 136 G C -0.101 174.673 174.900 -0.211 0.000 1.004 136 G CA 0.008 45.015 45.100 -0.155 0.000 0.670 136 G HN 0.651 nan 8.290 nan 0.000 0.496 137 H N 0.462 119.525 119.070 -0.011 0.000 2.582 137 H HA 0.622 5.178 4.556 -0.000 0.000 0.345 137 H C 1.154 176.481 175.328 -0.002 0.000 1.104 137 H CA 0.311 56.363 56.048 0.007 0.000 1.390 137 H CB 1.238 31.012 29.762 0.021 0.000 1.461 137 H HN 0.098 nan 8.280 nan 0.000 0.551 138 Q N 1.390 121.269 119.800 0.132 0.000 2.384 138 Q HA 0.077 4.417 4.340 -0.000 0.000 0.264 138 Q C -0.362 175.701 176.000 0.105 0.000 0.825 138 Q CA 0.375 56.227 55.803 0.081 0.000 0.984 138 Q CB 0.857 29.625 28.738 0.050 0.000 1.183 138 Q HN 0.678 nan 8.270 nan 0.000 0.537 139 E N 1.360 121.651 120.200 0.152 0.000 2.063 139 E HA 0.441 4.791 4.350 -0.000 0.000 0.265 139 E C -0.772 175.976 176.600 0.247 0.000 0.919 139 E CA 0.079 56.591 56.400 0.186 0.000 0.756 139 E CB 1.297 31.112 29.700 0.192 0.000 1.120 139 E HN 0.076 nan 8.360 nan 0.000 0.414 140 I N 2.432 123.130 120.570 0.214 0.000 2.382 140 I HA 0.492 4.661 4.170 -0.000 0.000 0.286 140 I C 0.007 176.200 176.117 0.128 0.000 1.002 140 I CA -0.982 60.437 61.300 0.199 0.000 1.135 140 I CB 1.675 39.821 38.000 0.243 0.000 1.288 140 I HN 0.467 nan 8.210 nan 0.000 0.448 141 A N 6.246 128.966 122.820 -0.166 0.000 2.322 141 A HA 0.696 5.016 4.320 -0.000 0.000 0.269 141 A C -1.116 176.277 177.584 -0.319 0.000 1.094 141 A CA -0.100 51.680 52.037 -0.428 0.000 0.807 141 A CB 0.611 18.914 19.000 -1.161 0.000 1.047 141 A HN 0.621 nan 8.150 nan 0.000 0.487 142 F N 1.231 120.861 119.950 -0.534 0.000 2.557 142 F HA 0.567 5.093 4.527 -0.001 0.000 0.316 142 F C -1.118 174.447 175.800 -0.390 0.000 1.141 142 F CA -0.616 57.032 58.000 -0.587 0.000 0.922 142 F CB 1.484 39.816 39.000 -1.113 0.000 1.194 142 F HN 0.429 nan 8.300 nan 0.000 0.443 143 L N 5.607 126.379 121.223 -0.752 0.000 2.287 143 L HA 0.494 4.833 4.340 -0.000 0.000 0.287 143 L C 0.204 176.686 176.870 -0.647 0.000 1.022 143 L CA -0.807 53.729 54.840 -0.507 0.000 0.814 143 L CB 1.791 43.623 42.059 -0.379 0.000 1.217 143 L HN 0.693 nan 8.230 nan 0.000 0.420 144 T N -0.142 114.216 114.554 -0.326 0.000 2.874 144 T HA 0.584 4.934 4.350 -0.000 0.000 0.281 144 T C 0.569 174.916 174.700 -0.588 0.000 0.994 144 T CA -0.333 61.604 62.100 -0.273 0.000 1.015 144 T CB 1.886 70.700 68.868 -0.091 0.000 1.028 144 T HN 0.599 nan 8.240 nan 0.000 0.523 145 G N 0.578 108.789 108.800 -0.981 0.000 2.510 145 G HA2 0.485 4.445 3.960 -0.000 0.000 0.280 145 G HA3 0.485 4.445 3.960 -0.000 0.000 0.280 145 G C 0.136 174.347 174.900 -1.149 0.000 1.386 145 G CA -0.811 43.115 45.100 -1.956 0.000 1.047 145 G HN 0.817 nan 8.290 nan 0.000 0.527 149 S N 1.663 117.428 115.700 0.108 0.000 2.465 149 S HA 0.410 4.879 4.470 -0.000 0.000 0.279 149 S C -1.661 173.009 174.600 0.116 0.000 1.201 149 S CA -0.937 57.349 58.200 0.143 0.000 1.053 149 S CB 1.725 65.144 63.200 0.364 0.000 0.953 149 S HN -0.247 nan 8.310 nan 0.000 0.488 150 P HA -0.068 nan 4.420 nan 0.000 0.216 150 P C 1.413 178.775 177.300 0.103 0.000 1.150 150 P CA 1.214 64.370 63.100 0.093 0.000 0.837 150 P CB -0.039 31.724 31.700 0.106 0.000 0.786 151 T N -0.995 113.598 114.554 0.065 0.000 2.708 151 T HA -0.173 4.176 4.350 -0.000 0.000 0.266 151 T C 2.012 176.766 174.700 0.090 0.000 1.037 151 T CA 1.895 63.974 62.100 -0.036 0.000 1.146 151 T CB -1.050 67.631 68.868 -0.311 0.000 0.865 151 T HN 0.129 nan 8.240 nan 0.000 0.435 152 S N 0.517 116.372 115.700 0.258 0.000 2.370 152 S HA -0.121 4.348 4.470 -0.000 0.000 0.226 152 S C 1.986 176.618 174.600 0.053 0.000 1.033 152 S CA 0.868 59.150 58.200 0.135 0.000 1.011 152 S CB -0.416 62.800 63.200 0.026 0.000 0.852 152 S HN 0.279 nan 8.310 nan 0.000 0.457 153 I N 1.577 122.185 120.570 0.065 0.000 2.202 153 I HA -0.083 4.087 4.170 -0.000 0.000 0.242 153 I C 2.419 178.570 176.117 0.056 0.000 1.091 153 I CA 1.438 62.766 61.300 0.047 0.000 1.368 153 I CB -1.724 36.311 38.000 0.057 0.000 1.058 153 I HN 0.406 nan 8.210 nan 0.000 0.410 154 E N 0.366 120.619 120.200 0.088 0.000 2.150 154 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 154 E C 2.365 179.027 176.600 0.104 0.000 0.985 154 E CA 0.840 57.308 56.400 0.114 0.000 0.814 154 E CB -0.063 29.740 29.700 0.171 0.000 0.752 154 E HN 0.403 nan 8.360 nan 0.000 0.466 155 R N 0.195 120.740 120.500 0.075 0.000 2.066 155 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 155 R C 2.375 178.711 176.300 0.059 0.000 1.131 155 R CA 0.813 56.966 56.100 0.089 0.000 0.955 155 R CB -0.436 29.823 30.300 -0.069 0.000 0.851 155 R HN 0.111 nan 8.270 nan 0.000 0.432 156 L N 1.169 122.357 121.223 -0.059 0.000 1.990 156 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 156 L C 2.285 179.041 176.870 -0.190 0.000 1.072 156 L CA 2.208 56.805 54.840 -0.405 0.000 0.755 156 L CB -0.969 40.975 42.059 -0.192 0.000 0.889 156 L HN 0.192 nan 8.230 nan 0.000 0.432 157 A N -0.723 122.072 122.820 -0.042 0.000 1.927 157 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 157 A C 2.325 179.949 177.584 0.066 0.000 1.185 157 A CA 1.995 54.043 52.037 0.019 0.000 0.639 157 A CB -1.631 17.401 19.000 0.054 0.000 0.820 157 A HN 0.591 nan 8.150 nan 0.000 0.451 158 G N -2.325 106.546 108.800 0.118 0.000 2.448 158 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 158 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 158 G C 1.488 176.500 174.900 0.186 0.000 1.135 158 G CA 1.159 46.397 45.100 0.229 0.000 0.784 158 G HN 0.648 nan 8.290 nan 0.000 0.543 159 Y N 1.413 121.672 120.300 -0.068 0.000 2.153 159 Y HA 0.051 4.601 4.550 -0.001 0.000 0.289 159 Y C 2.701 178.521 175.900 -0.135 0.000 1.127 159 Y CA 1.874 59.879 58.100 -0.157 0.000 1.131 159 Y CB -0.144 37.995 38.460 -0.534 0.000 0.995 159 Y HN 0.077 nan 8.280 nan 0.000 0.505 160 K N 0.002 120.233 120.400 -0.282 0.000 2.147 160 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 160 K C 1.622 178.131 176.600 -0.151 0.000 1.049 160 K CA 1.826 57.948 56.287 -0.274 0.000 0.936 160 K CB -0.255 32.186 32.500 -0.098 0.000 0.722 160 K HN 0.395 nan 8.250 nan 0.000 0.446 161 D N 0.304 120.694 120.400 -0.017 0.000 2.097 161 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 161 D C 1.811 178.192 176.300 0.135 0.000 0.984 161 D CA 1.233 55.308 54.000 0.125 0.000 0.826 161 D CB 0.044 41.016 40.800 0.287 0.000 0.973 161 D HN 0.201 nan 8.370 nan 0.000 0.460 162 A N 0.085 122.881 122.820 -0.039 0.000 1.933 162 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 162 A C 2.153 179.671 177.584 -0.110 0.000 1.175 162 A CA 0.926 52.777 52.037 -0.310 0.000 0.628 162 A CB -0.665 17.965 19.000 -0.617 0.000 0.814 162 A HN 0.226 nan 8.150 nan 0.000 0.444 163 L N -0.975 120.111 121.223 -0.228 0.000 1.973 163 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 163 L C 3.146 179.984 176.870 -0.054 0.000 1.073 163 L CA 1.167 55.891 54.840 -0.192 0.000 0.746 163 L CB -0.789 41.065 42.059 -0.342 0.000 0.891 163 L HN 0.420 nan 8.230 nan 0.000 0.433 164 A N -0.450 122.334 122.820 -0.060 0.000 1.997 164 A HA -0.320 3.999 4.320 -0.000 0.000 0.221 164 A C 2.126 179.722 177.584 0.020 0.000 1.172 164 A CA 2.243 54.272 52.037 -0.013 0.000 0.645 164 A CB -0.646 18.348 19.000 -0.009 0.000 0.813 164 A HN 0.582 nan 8.150 nan 0.000 0.454 165 Q N -1.874 117.958 119.800 0.054 0.000 2.320 165 Q HA 0.027 4.367 4.340 -0.000 0.000 0.201 165 Q C 1.009 176.957 176.000 -0.087 0.000 0.910 165 Q CA 0.201 56.023 55.803 0.030 0.000 0.946 165 Q CB -0.026 28.790 28.738 0.130 0.000 1.062 165 Q HN 0.802 nan 8.270 nan 0.000 0.503 166 H N -1.993 117.064 119.070 -0.021 0.000 2.986 166 H HA 0.262 4.818 4.556 -0.000 0.000 0.267 166 H C -0.036 175.283 175.328 -0.014 0.000 1.072 166 H CA 0.510 56.543 56.048 -0.025 0.000 1.202 166 H CB 1.381 31.107 29.762 -0.060 0.000 1.535 166 H HN 0.211 nan 8.280 nan 0.000 0.522 167 G N 1.699 110.534 108.800 0.059 0.000 3.818 167 G HA2 0.394 4.353 3.960 -0.000 0.000 0.338 167 G HA3 0.394 4.353 3.960 -0.000 0.000 0.338 167 G C -0.111 174.809 174.900 0.033 0.000 1.318 167 G CA -0.354 44.770 45.100 0.039 0.000 1.242 167 G HN 0.049 nan 8.290 nan 0.000 0.493 168 I N 1.548 122.141 120.570 0.038 0.000 2.692 168 I HA 0.295 4.464 4.170 -0.000 0.000 0.284 168 I C 1.003 177.112 176.117 -0.014 0.000 1.159 168 I CA -0.018 61.288 61.300 0.009 0.000 1.423 168 I CB 1.347 39.343 38.000 -0.007 0.000 1.380 168 I HN 0.380 nan 8.210 nan 0.000 0.580 169 A N 7.206 130.022 122.820 -0.007 0.000 2.289 169 A HA 0.403 4.723 4.320 -0.000 0.000 0.298 169 A C -0.143 177.431 177.584 -0.017 0.000 1.208 169 A CA -0.619 51.411 52.037 -0.011 0.000 0.845 169 A CB 0.514 19.515 19.000 0.002 0.000 1.125 169 A HN 0.799 nan 8.150 nan 0.000 0.517 170 L N 2.682 123.884 121.223 -0.034 0.000 2.678 170 L HA -0.070 4.270 4.340 -0.000 0.000 0.285 170 L C -0.134 176.743 176.870 0.012 0.000 1.233 170 L CA 0.341 55.165 54.840 -0.028 0.000 0.920 170 L CB 0.105 42.146 42.059 -0.030 0.000 1.176 170 L HN 0.843 nan 8.230 nan 0.000 0.495 171 N N 4.391 123.115 118.700 0.039 0.000 2.479 171 N HA 0.116 4.856 4.740 -0.000 0.000 0.261 171 N C 0.404 175.952 175.510 0.064 0.000 0.979 171 N CA -0.493 52.588 53.050 0.052 0.000 0.930 171 N CB 1.246 39.769 38.487 0.061 0.000 1.172 171 N HN 0.513 nan 8.380 nan 0.000 0.499 172 E N 2.479 122.706 120.200 0.045 0.000 2.472 172 E HA -0.078 4.272 4.350 -0.000 0.000 0.200 172 E C 0.438 177.057 176.600 0.032 0.000 1.046 172 E CA 0.652 57.075 56.400 0.039 0.000 0.871 172 E CB 0.347 30.061 29.700 0.024 0.000 0.806 172 E HN 0.660 nan 8.360 nan 0.000 0.533 173 K N 0.308 120.730 120.400 0.038 0.000 2.305 173 K HA 0.081 4.401 4.320 -0.000 0.000 0.199 173 K C 1.857 178.473 176.600 0.026 0.000 1.047 173 K CA 0.300 56.609 56.287 0.036 0.000 0.976 173 K CB 0.127 32.656 32.500 0.049 0.000 0.765 173 K HN 0.100 nan 8.250 nan 0.000 0.474 174 L N 1.366 122.608 121.223 0.032 0.000 2.650 174 L HA 0.121 4.461 4.340 -0.000 0.000 0.235 174 L C 0.398 177.219 176.870 -0.081 0.000 1.149 174 L CA 0.291 55.115 54.840 -0.027 0.000 0.887 174 L CB -0.117 41.970 42.059 0.047 0.000 1.021 174 L HN 0.087 nan 8.230 nan 0.000 0.441 175 I N 0.020 120.569 120.570 -0.034 0.000 2.418 175 I HA 0.501 4.671 4.170 -0.000 0.000 0.287 175 I C -0.146 175.946 176.117 -0.042 0.000 1.008 175 I CA -0.369 60.913 61.300 -0.030 0.000 1.104 175 I CB 1.826 39.837 38.000 0.019 0.000 1.264 175 I HN -0.133 nan 8.210 nan 0.000 0.438 176 A N 4.793 127.572 122.820 -0.070 0.000 2.380 176 A HA 0.707 5.027 4.320 -0.000 0.000 0.315 176 A C -0.860 176.670 177.584 -0.089 0.000 1.101 176 A CA -0.700 51.291 52.037 -0.076 0.000 0.771 176 A CB 1.176 20.119 19.000 -0.095 0.000 1.287 176 A HN 0.676 nan 8.150 nan 0.000 0.436 177 N N 0.123 118.770 118.700 -0.089 0.000 2.434 177 N HA 0.555 5.294 4.740 -0.000 0.000 0.272 177 N C 0.296 175.713 175.510 -0.154 0.000 1.040 177 N CA 0.738 53.718 53.050 -0.117 0.000 0.956 177 N CB 1.572 40.003 38.487 -0.092 0.000 1.108 177 N HN 0.883 nan 8.380 nan 0.000 0.481 178 G N 0.589 109.251 108.800 -0.229 0.000 3.016 178 G HA2 0.457 4.417 3.960 -0.000 0.000 0.270 178 G HA3 0.457 4.417 3.960 -0.000 0.000 0.270 178 G C -0.179 174.532 174.900 -0.315 0.000 1.352 178 G CA -0.490 44.463 45.100 -0.246 0.000 1.060 178 G HN 0.500 nan 8.290 nan 0.000 0.538 179 K N -1.423 118.815 120.400 -0.270 0.000 2.589 179 K HA 0.198 4.517 4.320 -0.000 0.000 0.198 179 K C -0.399 176.157 176.600 -0.072 0.000 1.114 179 K CA -0.484 55.668 56.287 -0.226 0.000 1.070 179 K CB 0.696 33.143 32.500 -0.087 0.000 0.860 179 K HN 0.666 nan 8.250 nan 0.000 0.536 180 W N 0.476 121.742 121.300 -0.057 0.000 1.273 180 W HA -0.280 4.380 4.660 -0.000 0.000 0.240 180 W C 0.550 177.054 176.519 -0.025 0.000 0.987 180 W CA 0.677 57.995 57.345 -0.045 0.000 0.393 180 W CB -1.914 27.524 29.460 -0.037 0.000 1.994 180 W HN 0.158 nan 8.180 nan 0.000 1.170 181 T N -2.679 111.960 114.554 0.142 0.000 2.922 181 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 181 T C -1.179 173.554 174.700 0.054 0.000 1.005 181 T CA -1.230 60.925 62.100 0.090 0.000 1.061 181 T CB 2.204 71.103 68.868 0.053 0.000 1.007 181 T HN -0.314 nan 8.240 nan 0.000 0.502 182 P HA -0.047 nan 4.420 nan 0.000 0.215 182 P C 1.675 178.986 177.300 0.018 0.000 1.153 182 P CA 1.446 64.567 63.100 0.034 0.000 0.853 182 P CB -0.272 31.451 31.700 0.038 0.000 0.788 183 A N 0.271 123.101 122.820 0.017 0.000 1.902 183 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 183 A C 2.416 179.997 177.584 -0.006 0.000 1.181 183 A CA 2.397 54.439 52.037 0.008 0.000 0.623 183 A CB -1.661 17.344 19.000 0.009 0.000 0.818 183 A HN 0.355 nan 8.150 nan 0.000 0.443 184 S N -0.496 115.196 115.700 -0.013 0.000 2.423 184 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 184 S C 1.942 176.510 174.600 -0.053 0.000 1.014 184 S CA 1.314 59.490 58.200 -0.040 0.000 0.965 184 S CB -0.841 62.324 63.200 -0.058 0.000 0.785 184 S HN 0.636 nan 8.310 nan 0.000 0.495 185 G N 1.261 110.038 108.800 -0.039 0.000 2.402 185 G HA2 0.147 4.107 3.960 -0.000 0.000 0.216 185 G HA3 0.147 4.107 3.960 -0.000 0.000 0.216 185 G C 1.676 176.557 174.900 -0.031 0.000 1.162 185 G CA 0.647 45.718 45.100 -0.048 0.000 0.777 185 G HN 0.758 nan 8.290 nan 0.000 0.539 186 A N 1.017 123.831 122.820 -0.011 0.000 1.873 186 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 186 A C 2.143 179.726 177.584 -0.003 0.000 1.186 186 A CA 1.894 53.933 52.037 0.003 0.000 0.616 186 A CB -0.401 18.606 19.000 0.011 0.000 0.823 186 A HN 0.436 nan 8.150 nan 0.000 0.442 187 E N -0.567 119.626 120.200 -0.012 0.000 2.058 187 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 187 E C 2.160 178.745 176.600 -0.024 0.000 0.997 187 E CA 0.869 57.260 56.400 -0.016 0.000 0.801 187 E CB -0.457 29.230 29.700 -0.022 0.000 0.746 187 E HN 0.596 nan 8.360 nan 0.000 0.450 188 G N 0.973 109.746 108.800 -0.044 0.000 2.469 188 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 188 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 188 G C 1.756 176.631 174.900 -0.042 0.000 1.150 188 G CA 0.911 45.974 45.100 -0.062 0.000 0.763 188 G HN 0.146 nan 8.290 nan 0.000 0.561 189 V N 0.686 120.588 119.914 -0.021 0.000 2.307 189 V HA -0.051 4.068 4.120 -0.000 0.000 0.245 189 V C 1.728 177.853 176.094 0.052 0.000 1.045 189 V CA 1.227 63.544 62.300 0.029 0.000 1.024 189 V CB -0.441 31.413 31.823 0.052 0.000 0.651 189 V HN 0.477 nan 8.190 nan 0.000 0.449 193 L N 1.446 122.761 121.223 0.153 0.000 2.201 193 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 193 L C 1.363 178.277 176.870 0.072 0.000 1.105 193 L CA 1.625 56.537 54.840 0.119 0.000 0.775 193 L CB -0.269 41.837 42.059 0.078 0.000 0.913 193 L HN 0.404 nan 8.230 nan 0.000 0.440 194 E N 0.472 120.707 120.200 0.059 0.000 2.320 194 E HA 0.099 4.449 4.350 -0.000 0.000 0.189 194 E C -0.032 176.595 176.600 0.045 0.000 1.100 194 E CA -0.119 56.306 56.400 0.040 0.000 1.009 194 E CB 0.026 29.742 29.700 0.027 0.000 1.145 194 E HN 0.437 nan 8.360 nan 0.000 0.454 199 F N 0.262 120.237 119.950 0.043 0.000 2.703 199 F HA 0.372 4.898 4.527 -0.000 0.000 0.308 199 F C 0.369 176.208 175.800 0.066 0.000 1.126 199 F CA -0.641 57.394 58.000 0.058 0.000 0.959 199 F CB 1.284 40.317 39.000 0.055 0.000 1.297 199 F HN 0.234 nan 8.300 nan 0.000 0.441 200 S N 0.231 116.092 115.700 0.269 0.000 2.511 200 S HA 0.751 5.221 4.470 -0.000 0.000 0.214 200 S C 0.310 175.072 174.600 0.270 0.000 0.997 200 S CA 0.365 58.704 58.200 0.232 0.000 0.908 200 S CB 0.235 63.608 63.200 0.288 0.000 0.803 200 S HN 1.275 nan 8.310 nan 0.000 0.504 201 A N 0.820 123.789 122.820 0.249 0.000 2.498 201 A HA 0.809 5.128 4.320 -0.000 0.000 0.298 201 A C -1.419 176.232 177.584 0.112 0.000 1.075 201 A CA -0.779 51.266 52.037 0.013 0.000 0.714 201 A CB 1.553 20.302 19.000 -0.419 0.000 1.299 201 A HN 0.541 nan 8.150 nan 0.000 0.407 202 L N 2.002 123.237 121.223 0.020 0.000 2.385 202 L HA 0.750 5.090 4.340 -0.000 0.000 0.273 202 L C -1.551 175.248 176.870 -0.118 0.000 0.990 202 L CA -0.674 54.115 54.840 -0.085 0.000 0.821 202 L CB 2.038 44.066 42.059 -0.051 0.000 1.279 202 L HN 0.451 nan 8.230 nan 0.000 0.412 203 V N 4.990 124.800 119.914 -0.173 0.000 2.328 203 V HA 0.659 4.779 4.120 -0.000 0.000 0.278 203 V C 0.423 176.273 176.094 -0.407 0.000 1.021 203 V CA -0.325 61.869 62.300 -0.176 0.000 0.838 203 V CB 1.124 32.955 31.823 0.012 0.000 0.999 203 V HN 0.860 nan 8.190 nan 0.000 0.447 204 A N 3.636 126.311 122.820 -0.242 0.000 2.301 204 A HA 0.572 4.892 4.320 -0.000 0.000 0.312 204 A C 1.154 178.658 177.584 -0.133 0.000 1.182 204 A CA -0.296 51.581 52.037 -0.268 0.000 0.826 204 A CB 1.012 19.941 19.000 -0.118 0.000 1.134 204 A HN 0.732 nan 8.150 nan 0.000 0.501 205 S N 0.975 116.493 115.700 -0.304 0.000 2.481 205 S HA -0.054 4.415 4.470 -0.000 0.000 0.231 205 S C 0.732 175.432 174.600 0.167 0.000 0.996 205 S CA 1.191 59.271 58.200 -0.201 0.000 0.942 205 S CB -0.456 62.519 63.200 -0.376 0.000 0.768 205 S HN 0.944 nan 8.310 nan 0.000 0.520 206 N N -0.411 118.429 118.700 0.234 0.000 2.647 206 N HA 0.271 5.011 4.740 -0.000 0.000 0.266 206 N C -0.637 174.983 175.510 0.184 0.000 1.373 206 N CA -0.678 52.544 53.050 0.285 0.000 0.807 206 N CB 0.247 38.924 38.487 0.318 0.000 1.513 206 N HN -0.348 nan 8.380 nan 0.000 0.505 207 D N -0.073 120.423 120.400 0.160 0.000 2.104 207 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 207 D C -0.180 176.171 176.300 0.084 0.000 0.994 207 D CA 1.402 55.462 54.000 0.101 0.000 0.830 207 D CB -0.341 40.512 40.800 0.089 0.000 0.959 207 D HN 0.565 nan 8.370 nan 0.000 0.452 211 I N 1.357 121.938 120.570 0.019 0.000 2.226 211 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 211 I C 2.618 178.746 176.117 0.018 0.000 1.100 211 I CA 1.677 62.989 61.300 0.019 0.000 1.374 211 I CB -0.258 37.759 38.000 0.027 0.000 1.057 211 I HN 0.438 nan 8.210 nan 0.000 0.413 212 G N 0.633 109.444 108.800 0.019 0.000 2.422 212 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.218 212 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.218 212 G C 1.036 175.946 174.900 0.016 0.000 1.146 212 G CA 0.587 45.698 45.100 0.017 0.000 0.769 212 G HN 0.477 nan 8.290 nan 0.000 0.547 216 A N 1.600 124.460 122.820 0.066 0.000 1.930 216 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 216 A C 1.955 179.578 177.584 0.065 0.000 1.175 216 A CA 1.615 53.686 52.037 0.057 0.000 0.627 216 A CB -0.633 18.393 19.000 0.042 0.000 0.815 216 A HN 0.248 nan 8.150 nan 0.000 0.443 217 L N -1.715 119.557 121.223 0.081 0.000 2.017 217 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 217 L C 2.635 179.558 176.870 0.089 0.000 1.073 217 L CA 1.801 56.689 54.840 0.079 0.000 0.745 217 L CB -0.710 41.401 42.059 0.086 0.000 0.894 217 L HN 0.588 nan 8.230 nan 0.000 0.432 218 H N 0.348 119.426 119.070 0.013 0.000 2.319 218 H HA -0.207 4.349 4.556 -0.000 0.000 0.299 218 H C 2.169 177.501 175.328 0.007 0.000 1.092 218 H CA 2.076 58.129 56.048 0.009 0.000 1.302 218 H CB 0.073 29.841 29.762 0.010 0.000 1.373 218 H HN 0.286 nan 8.280 nan 0.000 0.497 219 E N -0.511 119.692 120.200 0.004 0.000 2.085 219 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 219 E C 1.975 178.531 176.600 -0.073 0.000 0.994 219 E CA 0.997 57.366 56.400 -0.052 0.000 0.801 219 E CB 0.135 29.843 29.700 0.013 0.000 0.743 219 E HN 0.271 nan 8.360 nan 0.000 0.453 220 R N -0.500 119.977 120.500 -0.038 0.000 2.307 220 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 220 R C 0.905 177.171 176.300 -0.057 0.000 1.000 220 R CA 0.703 56.782 56.100 -0.036 0.000 1.023 220 R CB -0.606 29.687 30.300 -0.011 0.000 0.908 220 R HN 0.293 nan 8.270 nan 0.000 0.473 221 G N 0.767 109.511 108.800 -0.093 0.000 2.298 221 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.287 221 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.287 221 G C -0.251 174.622 174.900 -0.045 0.000 1.075 221 G CA 0.308 45.351 45.100 -0.094 0.000 0.960 221 G HN 0.140 nan 8.290 nan 0.000 0.502 222 V N 0.495 120.396 119.914 -0.021 0.000 2.370 222 V HA 0.731 4.850 4.120 -0.000 0.000 0.279 222 V C 0.891 176.996 176.094 0.019 0.000 1.029 222 V CA -0.383 61.909 62.300 -0.014 0.000 0.870 222 V CB 1.462 33.271 31.823 -0.022 0.000 0.984 222 V HN 1.163 nan 8.190 nan 0.000 0.451 223 A N 5.323 128.150 122.820 0.013 0.000 2.409 223 A HA 0.616 4.935 4.320 -0.000 0.000 0.262 223 A C -0.326 177.279 177.584 0.034 0.000 1.113 223 A CA -0.159 51.898 52.037 0.033 0.000 0.790 223 A CB 0.394 19.406 19.000 0.020 0.000 1.046 223 A HN 0.709 nan 8.150 nan 0.000 0.496 224 V N 5.733 125.675 119.914 0.048 0.000 2.444 224 V HA 0.383 4.503 4.120 -0.000 0.000 0.294 224 V C -1.649 174.463 176.094 0.030 0.000 1.022 224 V CA -0.769 61.556 62.300 0.041 0.000 0.850 224 V CB 1.972 33.820 31.823 0.043 0.000 0.992 224 V HN 0.902 nan 8.190 nan 0.000 0.426 225 P HA 0.145 nan 4.420 nan 0.000 0.261 225 P C 0.763 178.090 177.300 0.045 0.000 1.268 225 P CA 0.113 63.237 63.100 0.040 0.000 0.833 225 P CB 0.818 32.542 31.700 0.040 0.000 1.231 226 E N 0.724 120.942 120.200 0.031 0.000 2.070 226 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 226 E C 2.191 178.801 176.600 0.018 0.000 1.004 226 E CA 1.705 58.118 56.400 0.022 0.000 0.805 226 E CB -0.551 29.157 29.700 0.013 0.000 0.744 226 E HN 0.434 nan 8.360 nan 0.000 0.451 227 Q N -0.556 119.250 119.800 0.009 0.000 2.178 227 Q HA 0.148 4.487 4.340 -0.000 0.000 0.195 227 Q C -0.150 175.847 176.000 -0.006 0.000 0.960 227 Q CA 0.564 56.358 55.803 -0.015 0.000 0.843 227 Q CB 0.809 29.521 28.738 -0.043 0.000 0.927 227 Q HN 0.046 nan 8.270 nan 0.000 0.487 228 V N 1.437 121.361 119.914 0.016 0.000 2.407 228 V HA 0.246 4.365 4.120 -0.000 0.000 0.291 228 V C -0.552 175.589 176.094 0.078 0.000 1.018 228 V CA -0.496 61.841 62.300 0.063 0.000 0.842 228 V CB 1.801 33.674 31.823 0.082 0.000 0.996 228 V HN 0.099 nan 8.190 nan 0.000 0.426 229 S N 3.586 119.334 115.700 0.081 0.000 2.565 229 S HA 0.632 5.102 4.470 -0.000 0.000 0.274 229 S C -0.239 174.357 174.600 -0.007 0.000 1.309 229 S CA -0.422 57.794 58.200 0.027 0.000 1.043 229 S CB 1.540 64.738 63.200 -0.004 0.000 0.939 229 S HN 0.490 nan 8.310 nan 0.000 0.504 230 V N 4.269 124.172 119.914 -0.018 0.000 2.638 230 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 230 V C -0.251 175.811 176.094 -0.054 0.000 1.052 230 V CA -0.725 61.558 62.300 -0.029 0.000 0.885 230 V CB 1.400 33.220 31.823 -0.005 0.000 0.999 230 V HN 0.843 nan 8.190 nan 0.000 0.424 231 I N 1.489 122.014 120.570 -0.075 0.000 2.785 231 I HA 1.064 5.234 4.170 -0.000 0.000 0.302 231 I C 0.128 176.200 176.117 -0.075 0.000 1.069 231 I CA -0.465 60.779 61.300 -0.093 0.000 1.045 231 I CB 2.462 40.376 38.000 -0.143 0.000 1.236 231 I HN 0.649 nan 8.210 nan 0.000 0.429 232 G N 2.856 111.617 108.800 -0.065 0.000 3.013 232 G HA2 0.742 4.702 3.960 -0.000 0.000 0.278 232 G HA3 0.742 4.702 3.960 -0.000 0.000 0.278 232 G C -1.764 173.133 174.900 -0.007 0.000 1.353 232 G CA -0.830 44.293 45.100 0.039 0.000 1.043 232 G HN 0.551 nan 8.290 nan 0.000 0.523 233 F N -0.753 119.217 119.950 0.032 0.000 2.532 233 F HA 0.516 5.043 4.527 -0.000 0.000 0.321 233 F C 0.548 176.386 175.800 0.065 0.000 1.089 233 F CA -0.216 57.821 58.000 0.062 0.000 0.926 233 F CB 2.670 41.725 39.000 0.090 0.000 1.168 233 F HN 0.515 nan 8.300 nan 0.000 0.459 234 D N -0.241 120.303 120.400 0.239 0.000 1.598 234 D HA -0.173 4.467 4.640 -0.000 0.000 0.248 234 D C -0.055 176.310 176.300 0.110 0.000 0.798 234 D CA 1.061 55.163 54.000 0.169 0.000 1.124 234 D CB -1.000 39.893 40.800 0.154 0.000 1.461 234 D HN 0.691 nan 8.370 nan 0.000 0.769 235 D N 1.011 121.457 120.400 0.077 0.000 2.735 235 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 235 D C 0.254 176.586 176.300 0.055 0.000 1.175 235 D CA 1.032 55.059 54.000 0.045 0.000 0.683 235 D CB -1.381 39.437 40.800 0.030 0.000 1.008 235 D HN 0.689 nan 8.370 nan 0.000 0.416 236 I N -3.447 117.161 120.570 0.064 0.000 2.938 236 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 236 I C 1.960 178.116 176.117 0.066 0.000 1.182 236 I CA -0.320 61.019 61.300 0.065 0.000 1.388 236 I CB 0.598 38.639 38.000 0.068 0.000 1.390 236 I HN 0.023 nan 8.210 nan 0.000 0.600 237 A N 4.831 127.688 122.820 0.062 0.000 1.958 237 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 237 A C 2.020 179.698 177.584 0.158 0.000 1.178 237 A CA 2.501 54.589 52.037 0.085 0.000 0.642 237 A CB -1.174 17.849 19.000 0.038 0.000 0.816 237 A HN 0.932 nan 8.150 nan 0.000 0.453 238 I N -3.371 117.277 120.570 0.129 0.000 2.928 238 I HA 0.167 4.337 4.170 -0.000 0.000 0.266 238 I C 2.237 178.461 176.117 0.179 0.000 1.234 238 I CA 0.931 62.345 61.300 0.190 0.000 1.483 238 I CB -0.496 37.568 38.000 0.107 0.000 1.097 238 I HN 0.170 nan 8.210 nan 0.000 0.455 239 A N 2.624 125.500 122.820 0.094 0.000 1.903 239 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 239 A C 0.181 177.735 177.584 -0.050 0.000 1.191 239 A CA 2.154 54.206 52.037 0.024 0.000 0.638 239 A CB -2.167 16.839 19.000 0.010 0.000 0.823 239 A HN 0.441 nan 8.150 nan 0.000 0.451 240 P HA -0.056 nan 4.420 nan 0.000 0.234 240 P C 0.063 177.032 177.300 -0.552 0.000 1.167 240 P CA 0.908 63.767 63.100 -0.403 0.000 0.763 240 P CB -0.150 31.175 31.700 -0.624 0.000 0.835 241 Y N -1.407 118.887 120.300 -0.011 0.000 2.507 241 Y HA 0.144 4.693 4.550 -0.001 0.000 0.254 241 Y C 1.480 177.370 175.900 -0.017 0.000 1.171 241 Y CA -0.320 57.772 58.100 -0.014 0.000 1.238 241 Y CB -0.876 37.576 38.460 -0.013 0.000 1.148 241 Y HN -0.120 nan 8.280 nan 0.000 0.525 242 T N -1.819 112.767 114.554 0.054 0.000 2.788 242 T HA 0.471 4.820 4.350 -0.000 0.000 0.287 242 T C -0.114 174.581 174.700 -0.009 0.000 1.007 242 T CA -0.567 61.547 62.100 0.025 0.000 1.005 242 T CB 1.714 70.588 68.868 0.010 0.000 1.012 242 T HN -0.160 nan 8.240 nan 0.000 0.530 243 V N 3.642 123.538 119.914 -0.030 0.000 2.304 243 V HA 0.387 4.507 4.120 -0.000 0.000 0.278 243 V C -1.657 174.390 176.094 -0.078 0.000 1.018 243 V CA -1.356 60.911 62.300 -0.055 0.000 0.814 243 V CB 0.546 32.325 31.823 -0.074 0.000 1.021 243 V HN 0.937 nan 8.190 nan 0.000 0.440 244 P HA 0.441 nan 4.420 nan 0.000 0.274 244 P C -0.240 177.038 177.300 -0.037 0.000 1.246 244 P CA -0.362 62.716 63.100 -0.036 0.000 0.795 244 P CB 0.984 32.670 31.700 -0.023 0.000 1.006 245 A N 1.379 124.171 122.820 -0.047 0.000 2.520 245 A HA 0.201 4.521 4.320 -0.000 0.000 0.245 245 A C 0.043 177.596 177.584 -0.051 0.000 1.072 245 A CA -0.291 51.708 52.037 -0.064 0.000 0.761 245 A CB -0.593 18.348 19.000 -0.099 0.000 1.004 245 A HN 0.586 nan 8.150 nan 0.000 0.499 246 L N 3.242 124.438 121.223 -0.044 0.000 2.281 246 L HA 0.376 4.716 4.340 -0.000 0.000 0.285 246 L C 0.343 177.188 176.870 -0.041 0.000 1.074 246 L CA 0.438 55.258 54.840 -0.032 0.000 0.817 246 L CB 0.783 42.834 42.059 -0.014 0.000 1.168 246 L HN 0.573 nan 8.230 nan 0.000 0.434 247 S N 3.357 119.030 115.700 -0.045 0.000 2.549 247 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 247 S C -0.024 174.534 174.600 -0.070 0.000 1.321 247 S CA -0.345 57.821 58.200 -0.057 0.000 1.054 247 S CB 0.703 63.868 63.200 -0.059 0.000 0.899 247 S HN 0.777 nan 8.310 nan 0.000 0.497 248 S N 1.627 117.278 115.700 -0.080 0.000 2.537 248 S HA 0.425 4.895 4.470 -0.000 0.000 0.270 248 S C -1.089 173.434 174.600 -0.128 0.000 1.142 248 S CA -0.704 57.437 58.200 -0.098 0.000 0.870 248 S CB 1.000 64.180 63.200 -0.034 0.000 1.112 248 S HN 0.404 nan 8.310 nan 0.000 0.466 249 V N 4.517 124.298 119.914 -0.221 0.000 2.389 249 V HA 0.319 4.439 4.120 -0.000 0.000 0.264 249 V C 0.493 176.570 176.094 -0.028 0.000 1.049 249 V CA -0.322 61.856 62.300 -0.203 0.000 0.932 249 V CB 0.610 32.142 31.823 -0.484 0.000 1.011 249 V HN 0.765 nan 8.190 nan 0.000 0.475 250 K N 6.231 126.630 120.400 -0.001 0.000 2.315 250 K HA 0.220 4.539 4.320 -0.000 0.000 0.291 250 K C -0.266 176.377 176.600 0.072 0.000 1.074 250 K CA -0.547 55.765 56.287 0.041 0.000 0.936 250 K CB 0.131 32.644 32.500 0.022 0.000 1.049 250 K HN 0.447 nan 8.250 nan 0.000 0.471 251 I N 7.138 127.777 120.570 0.115 0.000 2.529 251 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 251 I C -1.740 174.410 176.117 0.054 0.000 1.082 251 I CA -3.026 58.344 61.300 0.117 0.000 1.406 251 I CB 0.655 38.774 38.000 0.198 0.000 1.405 251 I HN 0.578 nan 8.210 nan 0.000 0.548 252 P HA 0.141 nan 4.420 nan 0.000 0.220 252 P C 1.064 178.272 177.300 -0.152 0.000 1.806 252 P CA -0.123 62.956 63.100 -0.036 0.000 0.976 252 P CB 0.267 31.994 31.700 0.045 0.000 1.952 253 V N 1.062 120.916 119.914 -0.101 0.000 2.282 253 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 253 V C 2.458 178.397 176.094 -0.259 0.000 1.057 253 V CA 2.685 64.894 62.300 -0.152 0.000 1.032 253 V CB -1.762 29.997 31.823 -0.105 0.000 0.645 253 V HN 0.291 nan 8.190 nan 0.000 0.447 254 T N -0.783 113.594 114.554 -0.294 0.000 2.684 254 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 254 T C 0.888 175.421 174.700 -0.278 0.000 1.036 254 T CA 1.162 63.003 62.100 -0.431 0.000 1.148 254 T CB -0.215 68.321 68.868 -0.552 0.000 0.863 254 T HN 0.578 nan 8.240 nan 0.000 0.436 258 Q N 1.272 121.012 119.800 -0.100 0.000 2.096 258 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 258 Q C 1.857 177.845 176.000 -0.020 0.000 0.982 258 Q CA 2.651 58.421 55.803 -0.055 0.000 0.850 258 Q CB 0.193 28.902 28.738 -0.049 0.000 0.901 258 Q HN 0.381 nan 8.270 nan 0.000 0.422 259 E N 0.655 120.858 120.200 0.004 0.000 2.031 259 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 259 E C 1.641 178.270 176.600 0.049 0.000 0.994 259 E CA 1.111 57.556 56.400 0.075 0.000 0.800 259 E CB -0.262 29.577 29.700 0.232 0.000 0.752 259 E HN 0.402 nan 8.360 nan 0.000 0.447 260 I N -0.043 120.543 120.570 0.025 0.000 2.252 260 I HA -0.221 3.948 4.170 -0.000 0.000 0.245 260 I C 1.705 177.838 176.117 0.026 0.000 1.102 260 I CA 0.774 62.099 61.300 0.041 0.000 1.385 260 I CB 0.009 38.030 38.000 0.035 0.000 1.064 260 I HN 0.193 nan 8.210 nan 0.000 0.414 261 I N 0.660 121.231 120.570 0.001 0.000 2.163 261 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 261 I C 2.708 178.824 176.117 -0.001 0.000 1.081 261 I CA 1.653 62.950 61.300 -0.005 0.000 1.353 261 I CB -2.117 35.868 38.000 -0.025 0.000 1.054 261 I HN 0.296 nan 8.210 nan 0.000 0.407 262 G N 1.536 110.332 108.800 -0.007 0.000 2.529 262 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 262 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 262 G C 1.799 176.702 174.900 0.005 0.000 1.177 262 G CA 0.494 45.588 45.100 -0.010 0.000 0.773 262 G HN 0.256 nan 8.290 nan 0.000 0.573 263 R N 0.093 120.595 120.500 0.003 0.000 2.081 263 R HA 0.055 4.395 4.340 -0.000 0.000 0.235 263 R C 2.725 179.001 176.300 -0.040 0.000 1.131 263 R CA 0.725 56.822 56.100 -0.004 0.000 0.960 263 R CB -1.056 29.248 30.300 0.006 0.000 0.856 263 R HN 0.400 nan 8.270 nan 0.000 0.436 264 L N 0.508 121.721 121.223 -0.016 0.000 1.989 264 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 264 L C 2.559 179.408 176.870 -0.034 0.000 1.071 264 L CA 1.420 56.245 54.840 -0.026 0.000 0.749 264 L CB -0.476 41.596 42.059 0.021 0.000 0.890 264 L HN 0.110 nan 8.230 nan 0.000 0.431 265 I N -1.495 119.076 120.570 0.001 0.000 2.361 265 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 265 I C 1.505 177.644 176.117 0.037 0.000 1.133 265 I CA 0.344 61.650 61.300 0.010 0.000 1.413 265 I CB -0.120 37.891 38.000 0.018 0.000 1.073 265 I HN 0.034 nan 8.210 nan 0.000 0.424 269 D N 1.054 121.381 120.400 -0.121 0.000 2.392 269 D HA 0.110 4.750 4.640 -0.000 0.000 0.228 269 D C 1.592 177.785 176.300 -0.179 0.000 1.003 269 D CA 1.665 55.598 54.000 -0.112 0.000 0.917 269 D CB 0.434 41.202 40.800 -0.053 0.000 0.890 269 D HN 0.599 nan 8.370 nan 0.000 0.532 270 G N -0.709 107.940 108.800 -0.251 0.000 2.278 270 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.210 270 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.210 270 G C 0.966 175.633 174.900 -0.388 0.000 1.000 270 G CA 0.160 45.114 45.100 -0.243 0.000 0.635 270 G HN 0.620 nan 8.290 nan 0.000 0.495 271 G N 0.745 109.102 108.800 -0.740 0.000 2.378 271 G HA2 0.368 4.328 3.960 -0.000 0.000 0.334 271 G HA3 0.368 4.328 3.960 -0.000 0.000 0.334 271 G C 0.171 174.615 174.900 -0.760 0.000 1.339 271 G CA 1.247 45.579 45.100 -1.280 0.000 1.158 271 G HN 1.293 nan 8.290 nan 0.000 0.636 272 D N -2.672 117.363 120.400 -0.609 0.000 2.677 272 D HA 0.330 4.970 4.640 -0.000 0.000 0.298 272 D C -1.081 175.167 176.300 -0.087 0.000 1.250 272 D CA -0.805 53.058 54.000 -0.229 0.000 0.888 272 D CB 0.535 41.311 40.800 -0.040 0.000 1.397 272 D HN 0.193 nan 8.370 nan 0.000 0.461 273 F N 0.258 120.233 119.950 0.042 0.000 2.403 273 F HA 0.452 4.978 4.527 -0.000 0.000 0.320 273 F C 1.170 177.019 175.800 0.082 0.000 1.176 273 F CA 0.518 58.542 58.000 0.040 0.000 1.206 273 F CB 1.328 40.301 39.000 -0.045 0.000 1.235 273 F HN 0.147 nan 8.300 nan 0.000 0.565 274 S N 1.173 117.040 115.700 0.279 0.000 2.556 274 S HA 0.466 4.936 4.470 -0.000 0.000 0.271 274 S C -2.771 171.919 174.600 0.149 0.000 1.135 274 S CA -1.384 56.914 58.200 0.163 0.000 0.858 274 S CB 1.735 64.993 63.200 0.096 0.000 1.114 274 S HN 0.240 nan 8.310 nan 0.000 0.468 275 P HA 0.200 nan 4.420 nan 0.000 0.266 275 P C -2.694 174.654 177.300 0.081 0.000 1.195 275 P CA -0.937 62.213 63.100 0.083 0.000 0.768 275 P CB -0.767 30.964 31.700 0.052 0.000 0.838 276 P HA 0.098 nan 4.420 nan 0.000 0.268 276 P C -0.004 177.328 177.300 0.054 0.000 1.204 276 P CA 0.049 63.220 63.100 0.118 0.000 0.768 276 P CB 0.624 32.420 31.700 0.161 0.000 0.842 277 K N 1.957 122.357 120.400 0.000 0.000 2.326 277 K HA 0.176 4.496 4.320 -0.000 0.000 0.275 277 K C -0.270 176.146 176.600 -0.306 0.000 1.018 277 K CA -0.126 56.031 56.287 -0.215 0.000 0.962 277 K CB 0.239 32.510 32.500 -0.381 0.000 0.953 277 K HN 0.344 nan 8.250 nan 0.000 0.475 278 T N 4.284 118.631 114.554 -0.346 0.000 2.806 278 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 278 T C -0.866 173.524 174.700 -0.517 0.000 0.966 278 T CA -0.189 61.760 62.100 -0.252 0.000 1.060 278 T CB 0.089 68.888 68.868 -0.114 0.000 0.927 278 T HN 0.303 nan 8.240 nan 0.000 0.485 279 F N 2.105 122.007 119.950 -0.080 0.000 2.482 279 F HA 0.541 5.068 4.527 -0.001 0.000 0.331 279 F C 0.734 176.453 175.800 -0.136 0.000 1.115 279 F CA -0.886 57.055 58.000 -0.099 0.000 0.955 279 F CB 1.745 40.679 39.000 -0.111 0.000 1.136 279 F HN 0.524 nan 8.300 nan 0.000 0.452 280 S N 1.121 116.861 115.700 0.068 0.000 2.566 280 S HA 0.887 5.357 4.470 -0.000 0.000 0.298 280 S C -0.199 174.427 174.600 0.044 0.000 1.083 280 S CA -0.813 57.397 58.200 0.018 0.000 0.978 280 S CB 1.680 64.884 63.200 0.006 0.000 1.073 280 S HN 0.877 nan 8.310 nan 0.000 0.491 281 G N 0.500 109.326 108.800 0.042 0.000 2.562 281 G HA2 0.591 4.551 3.960 -0.000 0.000 0.275 281 G HA3 0.591 4.551 3.960 -0.000 0.000 0.275 281 G C -0.870 174.057 174.900 0.045 0.000 1.196 281 G CA -0.990 44.149 45.100 0.065 0.000 0.908 281 G HN 1.009 nan 8.290 nan 0.000 0.524 282 K N -0.357 120.058 120.400 0.026 0.000 2.535 282 K HA 0.518 4.837 4.320 -0.000 0.000 0.251 282 K C -1.190 175.394 176.600 -0.027 0.000 0.942 282 K CA -1.012 55.278 56.287 0.006 0.000 0.798 282 K CB 1.941 34.448 32.500 0.010 0.000 1.267 282 K HN 0.379 nan 8.250 nan 0.000 0.434 283 L N 4.408 125.605 121.223 -0.044 0.000 2.410 283 L HA 0.344 4.683 4.340 -0.000 0.000 0.273 283 L C -0.940 175.899 176.870 -0.052 0.000 1.144 283 L CA 0.107 54.901 54.840 -0.076 0.000 0.863 283 L CB 0.133 42.144 42.059 -0.080 0.000 1.140 283 L HN 0.702 nan 8.230 nan 0.000 0.463 284 I N 6.304 126.839 120.570 -0.058 0.000 2.328 284 I HA 0.361 4.530 4.170 -0.000 0.000 0.287 284 I C 0.123 176.211 176.117 -0.048 0.000 1.012 284 I CA -0.654 60.620 61.300 -0.043 0.000 1.195 284 I CB 0.730 38.708 38.000 -0.037 0.000 1.350 284 I HN 0.559 nan 8.210 nan 0.000 0.464 285 R N 6.768 127.245 120.500 -0.037 0.000 2.298 285 R HA 0.541 4.881 4.340 -0.000 0.000 0.310 285 R C -0.305 175.974 176.300 -0.035 0.000 1.068 285 R CA -0.385 55.695 56.100 -0.033 0.000 0.957 285 R CB 1.160 31.448 30.300 -0.020 0.000 1.003 285 R HN 0.601 nan 8.270 nan 0.000 0.454 286 R N 0.817 121.294 120.500 -0.038 0.000 2.922 286 R HA 0.158 4.498 4.340 -0.000 0.000 0.256 286 R C 0.086 176.367 176.300 -0.032 0.000 1.138 286 R CA -1.042 55.032 56.100 -0.043 0.000 0.995 286 R CB 0.832 31.097 30.300 -0.058 0.000 1.226 286 R HN 0.478 nan 8.270 nan 0.000 0.481 287 D N 0.630 121.009 120.400 -0.035 0.000 2.322 287 D HA -0.154 4.486 4.640 -0.000 0.000 0.210 287 D C 1.418 177.709 176.300 -0.014 0.000 0.983 287 D CA 1.823 55.809 54.000 -0.023 0.000 0.902 287 D CB -0.101 40.682 40.800 -0.028 0.000 0.905 287 D HN 0.477 nan 8.370 nan 0.000 0.483 288 S N -0.737 114.952 115.700 -0.019 0.000 2.607 288 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 288 S C 0.521 175.119 174.600 -0.002 0.000 0.969 288 S CA -0.394 57.800 58.200 -0.010 0.000 0.927 288 S CB 0.056 63.245 63.200 -0.018 0.000 0.772 288 S HN 0.132 nan 8.310 nan 0.000 0.533 289 L N 1.618 122.841 121.223 0.001 0.000 2.381 289 L HA 0.793 5.133 4.340 -0.000 0.000 0.268 289 L C -0.835 176.061 176.870 0.044 0.000 0.997 289 L CA -1.223 53.627 54.840 0.018 0.000 0.818 289 L CB 1.952 44.008 42.059 -0.005 0.000 1.310 289 L HN 0.393 nan 8.230 nan 0.000 0.416 290 I N 0.719 121.344 120.570 0.093 0.000 3.264 290 I HA 0.975 5.144 4.170 -0.000 0.000 0.315 290 I C -0.335 175.858 176.117 0.127 0.000 1.154 290 I CA -1.050 60.299 61.300 0.082 0.000 0.962 290 I CB 1.715 39.746 38.000 0.051 0.000 1.265 290 I HN 0.727 nan 8.210 nan 0.000 0.463 291 A N 0.000 122.845 122.820 0.042 0.000 2.254 291 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 291 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 291 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 291 A HN 0.000 nan 8.150 nan 0.000 0.486