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 2jcs_1_B DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT DPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADL 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.710 174.700 0.017 0.000 1.109 12 T CA 0.000 62.101 62.100 0.001 0.000 1.349 12 T CB 0.000 68.872 68.868 0.006 0.000 0.612 13 K N 1.006 121.416 120.400 0.017 0.000 2.107 13 K HA 0.554 4.871 4.320 -0.005 0.000 0.251 13 K C -0.524 176.130 176.600 0.090 0.000 1.012 13 K CA -0.857 55.461 56.287 0.052 0.000 0.920 13 K CB 0.652 33.192 32.500 0.067 0.000 1.033 13 K HN 0.238 nan 8.250 nan 0.000 0.478 14 Y N 1.131 121.436 120.300 0.008 0.000 2.526 14 Y HA 0.107 4.654 4.550 -0.005 0.000 0.330 14 Y C 0.708 176.638 175.900 0.050 0.000 1.156 14 Y CA 0.813 58.926 58.100 0.021 0.000 1.419 14 Y CB 0.220 38.692 38.460 0.019 0.000 1.250 14 Y HN 0.823 nan 8.280 nan 0.000 0.540 15 A N 3.445 125.888 122.820 -0.629 0.000 2.861 15 A HA -0.303 4.014 4.320 -0.005 0.000 0.261 15 A C 0.523 177.994 177.584 -0.187 0.000 1.351 15 A CA 1.020 52.776 52.037 -0.470 0.000 0.904 15 A CB -2.345 16.370 19.000 -0.476 0.000 1.076 15 A HN 0.811 nan 8.150 nan 0.000 0.729 16 E N -0.743 119.347 120.200 -0.183 0.000 2.324 16 E HA 0.392 4.739 4.350 -0.005 0.000 0.271 16 E C 1.405 177.851 176.600 -0.257 0.000 1.028 16 E CA 0.896 57.103 56.400 -0.321 0.000 0.890 16 E CB 0.089 29.649 29.700 -0.234 0.000 1.004 16 E HN 1.686 nan 8.360 nan 0.000 0.431 17 G N 3.187 111.806 108.800 -0.302 0.000 2.159 17 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.256 17 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.256 17 G C 0.664 175.505 174.900 -0.099 0.000 0.977 17 G CA 0.700 45.701 45.100 -0.165 0.000 0.652 17 G HN 0.651 nan 8.290 nan 0.000 0.531 18 T N -2.946 111.551 114.554 -0.095 0.000 3.085 18 T HA 0.516 4.862 4.350 -0.005 0.000 0.264 18 T C 0.378 175.068 174.700 -0.016 0.000 1.019 18 T CA 0.093 62.159 62.100 -0.057 0.000 0.910 18 T CB 0.806 69.624 68.868 -0.085 0.000 1.059 18 T HN 0.275 nan 8.240 nan 0.000 0.542 19 Q N 2.469 122.276 119.800 0.012 0.000 2.337 19 Q HA 0.519 4.855 4.340 -0.005 0.000 0.266 19 Q C -2.510 173.530 176.000 0.067 0.000 1.023 19 Q CA -1.998 53.839 55.803 0.058 0.000 0.829 19 Q CB 2.488 31.298 28.738 0.119 0.000 1.306 19 Q HN 0.251 nan 8.270 nan 0.000 0.449 20 P HA 0.262 nan 4.420 nan 0.000 0.312 20 P C -0.465 176.918 177.300 0.138 0.000 1.308 20 P CA -0.680 62.484 63.100 0.106 0.000 0.743 20 P CB 0.495 32.256 31.700 0.102 0.000 1.364 21 F N 0.431 120.401 119.950 0.033 0.000 2.571 21 F HA 0.106 4.630 4.527 -0.005 0.000 0.384 21 F C 0.113 175.934 175.800 0.036 0.000 1.058 21 F CA 0.996 59.016 58.000 0.033 0.000 1.200 21 F CB -0.115 38.897 39.000 0.021 0.000 1.077 21 F HN 0.012 nan 8.300 nan 0.000 0.558 22 T N 6.278 120.693 114.554 -0.232 0.000 2.779 22 T HA 0.498 4.845 4.350 -0.005 0.000 0.280 22 T C -0.721 173.901 174.700 -0.130 0.000 0.987 22 T CA -0.589 61.459 62.100 -0.086 0.000 0.966 22 T CB 1.261 70.114 68.868 -0.025 0.000 0.933 22 T HN 0.270 nan 8.240 nan 0.000 0.442 23 V N 5.269 125.194 119.914 0.017 0.000 2.398 23 V HA 0.479 4.596 4.120 -0.005 0.000 0.286 23 V C -0.255 175.881 176.094 0.069 0.000 1.026 23 V CA -0.874 61.455 62.300 0.049 0.000 0.868 23 V CB 1.334 33.216 31.823 0.099 0.000 0.982 23 V HN 0.720 nan 8.190 nan 0.000 0.443 24 L N 5.572 126.851 121.223 0.093 0.000 2.287 24 L HA 0.548 4.885 4.340 -0.005 0.000 0.287 24 L C -0.609 176.343 176.870 0.136 0.000 1.022 24 L CA -0.593 54.334 54.840 0.145 0.000 0.814 24 L CB 1.496 43.692 42.059 0.229 0.000 1.217 24 L HN 0.389 nan 8.230 nan 0.000 0.420 25 I N 3.410 124.067 120.570 0.144 0.000 2.312 25 I HA 0.348 4.514 4.170 -0.005 0.000 0.291 25 I C 0.327 176.560 176.117 0.194 0.000 1.031 25 I CA -0.078 61.304 61.300 0.137 0.000 1.293 25 I CB 0.897 38.987 38.000 0.150 0.000 1.403 25 I HN 0.624 nan 8.210 nan 0.000 0.484 26 E N 3.637 123.963 120.200 0.211 0.000 2.378 26 E HA 0.869 5.216 4.350 -0.005 0.000 0.265 26 E C -0.117 176.706 176.600 0.370 0.000 0.932 26 E CA -0.749 55.852 56.400 0.334 0.000 0.795 26 E CB 2.906 32.812 29.700 0.343 0.000 1.296 26 E HN 0.769 nan 8.360 nan 0.000 0.438 27 G N 0.960 110.034 108.800 0.458 0.000 2.347 27 G HA2 -0.071 3.885 3.960 -0.005 0.000 0.321 27 G HA3 -0.071 3.885 3.960 -0.005 0.000 0.321 27 G C -0.702 174.199 174.900 0.002 0.000 1.412 27 G CA -0.958 44.309 45.100 0.278 0.000 0.990 27 G HN 0.326 nan 8.290 nan 0.000 0.637 28 N N -0.836 117.738 118.700 -0.209 0.000 2.267 28 N HA 0.181 4.918 4.740 -0.005 0.000 0.226 28 N C 1.014 176.600 175.510 0.127 0.000 1.314 28 N CA -0.086 52.886 53.050 -0.130 0.000 0.887 28 N CB 0.129 38.580 38.487 -0.061 0.000 1.120 28 N HN 0.496 nan 8.380 nan 0.000 0.440 29 I N 0.490 121.194 120.570 0.223 0.000 2.668 29 I HA 0.035 4.202 4.170 -0.005 0.000 0.285 29 I C 1.514 177.723 176.117 0.152 0.000 1.168 29 I CA 0.456 61.906 61.300 0.249 0.000 1.424 29 I CB -0.133 38.060 38.000 0.321 0.000 1.377 29 I HN 0.705 nan 8.210 nan 0.000 0.560 30 G N 4.140 113.017 108.800 0.127 0.000 2.198 30 G HA2 -0.281 3.675 3.960 -0.005 0.000 0.257 30 G HA3 -0.281 3.675 3.960 -0.005 0.000 0.257 30 G C 0.720 175.662 174.900 0.070 0.000 1.042 30 G CA 0.450 45.599 45.100 0.082 0.000 0.791 30 G HN 0.833 nan 8.290 nan 0.000 0.502 31 S N -1.106 114.642 115.700 0.079 0.000 2.548 31 S HA 0.452 4.919 4.470 -0.005 0.000 0.215 31 S C 1.854 176.493 174.600 0.064 0.000 0.976 31 S CA 1.007 59.240 58.200 0.056 0.000 0.908 31 S CB 0.556 63.786 63.200 0.050 0.000 0.781 31 S HN 2.323 nan 8.310 nan 0.000 0.519 32 G N 1.638 110.489 108.800 0.085 0.000 2.207 32 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.216 32 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.216 32 G C 0.511 175.497 174.900 0.143 0.000 1.053 32 G CA 0.234 45.396 45.100 0.103 0.000 0.764 32 G HN 0.462 nan 8.290 nan 0.000 0.495 33 K N -0.672 119.810 120.400 0.137 0.000 2.057 33 K HA -0.059 4.257 4.320 -0.005 0.000 0.206 33 K C 2.602 179.313 176.600 0.185 0.000 1.050 33 K CA 1.851 58.237 56.287 0.164 0.000 0.935 33 K CB -0.184 32.410 32.500 0.157 0.000 0.715 33 K HN 0.392 nan 8.250 nan 0.000 0.439 34 T N 0.682 115.311 114.554 0.124 0.000 2.777 34 T HA -0.092 4.255 4.350 -0.005 0.000 0.266 34 T C 1.929 176.670 174.700 0.069 0.000 1.040 34 T CA 1.642 63.794 62.100 0.086 0.000 1.141 34 T CB -0.371 68.521 68.868 0.040 0.000 0.868 34 T HN 0.251 nan 8.240 nan 0.000 0.444 35 T N 1.107 115.699 114.554 0.063 0.000 2.759 35 T HA -0.131 4.216 4.350 -0.005 0.000 0.269 35 T C 1.617 176.298 174.700 -0.032 0.000 1.042 35 T CA 1.216 63.311 62.100 -0.009 0.000 1.140 35 T CB -0.516 68.375 68.868 0.039 0.000 0.864 35 T HN 0.466 nan 8.240 nan 0.000 0.455 36 Y N 1.191 121.530 120.300 0.066 0.000 2.163 36 Y HA 0.047 4.593 4.550 -0.005 0.000 0.288 36 Y C 2.050 178.125 175.900 0.291 0.000 1.136 36 Y CA 0.977 59.213 58.100 0.228 0.000 1.147 36 Y CB -0.351 38.253 38.460 0.240 0.000 0.987 36 Y HN 0.084 nan 8.280 nan 0.000 0.509 37 L N 0.352 121.795 121.223 0.367 0.000 2.275 37 L HA -0.193 4.143 4.340 -0.005 0.000 0.215 37 L C 1.576 178.573 176.870 0.212 0.000 1.119 37 L CA 0.815 55.871 54.840 0.360 0.000 0.790 37 L CB -0.398 41.806 42.059 0.241 0.000 0.919 37 L HN 0.232 nan 8.230 nan 0.000 0.443 38 N N -0.851 117.851 118.700 0.002 0.000 2.520 38 N HA -0.140 4.597 4.740 -0.005 0.000 0.185 38 N C 1.423 176.819 175.510 -0.191 0.000 1.068 38 N CA 0.875 53.857 53.050 -0.115 0.000 0.911 38 N CB -0.179 38.191 38.487 -0.194 0.000 0.961 38 N HN 0.502 nan 8.380 nan 0.000 0.446 39 H N -1.858 117.150 119.070 -0.104 0.000 2.512 39 H HA 0.119 4.672 4.556 -0.005 0.000 0.279 39 H C 0.577 175.691 175.328 -0.358 0.000 0.999 39 H CA 0.525 56.398 56.048 -0.292 0.000 1.283 39 H CB 0.059 29.532 29.762 -0.481 0.000 1.421 39 H HN 0.162 nan 8.280 nan 0.000 0.554 40 F N 0.650 120.615 119.950 0.026 0.000 2.731 40 F HA 0.062 4.586 4.527 -0.005 0.000 0.304 40 F C 1.724 177.488 175.800 -0.060 0.000 1.133 40 F CA 0.141 58.193 58.000 0.086 0.000 1.380 40 F CB 0.273 39.370 39.000 0.162 0.000 1.079 40 F HN 0.170 nan 8.300 nan 0.000 0.550 41 E N 0.971 121.160 120.200 -0.017 0.000 2.268 41 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 41 E C 1.817 178.318 176.600 -0.164 0.000 0.995 41 E CA 0.792 57.157 56.400 -0.059 0.000 0.836 41 E CB 0.031 29.690 29.700 -0.067 0.000 0.763 41 E HN 0.567 nan 8.360 nan 0.000 0.491 42 K N 0.005 120.162 120.400 -0.405 0.000 2.148 42 K HA -0.128 4.188 4.320 -0.005 0.000 0.204 42 K C 0.839 177.221 176.600 -0.363 0.000 1.050 42 K CA 0.995 56.998 56.287 -0.473 0.000 0.942 42 K CB -0.246 31.849 32.500 -0.675 0.000 0.724 42 K HN 0.234 nan 8.250 nan 0.000 0.446 43 Y N 1.417 121.757 120.300 0.068 0.000 2.882 43 Y HA 0.289 4.835 4.550 -0.005 0.000 0.361 43 Y C 1.410 177.350 175.900 0.067 0.000 1.058 43 Y CA -0.734 57.408 58.100 0.070 0.000 1.575 43 Y CB 0.046 38.565 38.460 0.097 0.000 1.383 43 Y HN -0.105 nan 8.280 nan 0.000 0.515 44 K N 1.132 121.596 120.400 0.106 0.000 2.074 44 K HA -0.218 4.099 4.320 -0.005 0.000 0.209 44 K C 1.024 177.674 176.600 0.082 0.000 1.048 44 K CA 2.066 58.400 56.287 0.079 0.000 0.926 44 K CB -0.045 32.476 32.500 0.034 0.000 0.713 44 K HN 0.504 nan 8.250 nan 0.000 0.444 45 N N 0.060 118.809 118.700 0.082 0.000 2.467 45 N HA -0.080 4.656 4.740 -0.005 0.000 0.184 45 N C 0.914 176.470 175.510 0.076 0.000 1.106 45 N CA 0.538 53.628 53.050 0.067 0.000 0.892 45 N CB 0.332 38.852 38.487 0.055 0.000 0.969 45 N HN 0.193 nan 8.380 nan 0.000 0.454 46 D N -0.192 120.274 120.400 0.110 0.000 2.463 46 D HA 0.164 4.800 4.640 -0.005 0.000 0.237 46 D C -0.136 176.217 176.300 0.087 0.000 1.013 46 D CA 0.413 54.470 54.000 0.095 0.000 0.910 46 D CB 0.884 41.750 40.800 0.110 0.000 1.080 46 D HN 0.072 nan 8.370 nan 0.000 0.498 47 I N 1.084 121.725 120.570 0.119 0.000 2.433 47 I HA 0.176 4.343 4.170 -0.005 0.000 0.292 47 I C 0.062 176.223 176.117 0.073 0.000 1.001 47 I CA -0.771 60.584 61.300 0.092 0.000 1.119 47 I CB 2.466 40.532 38.000 0.110 0.000 1.289 47 I HN -0.070 nan 8.210 nan 0.000 0.438 48 C N 8.030 127.360 119.300 0.050 0.000 2.540 48 C HA 0.398 4.855 4.460 -0.005 0.000 0.377 48 C C 0.098 175.104 174.990 0.027 0.000 1.274 48 C CA -0.409 58.632 59.018 0.038 0.000 1.718 48 C CB -1.548 26.212 27.740 0.033 0.000 2.391 48 C HN 0.587 nan 8.230 nan 0.000 0.565 49 L N 7.648 128.889 121.223 0.029 0.000 2.294 49 L HA 0.471 4.808 4.340 -0.005 0.000 0.283 49 L C -0.412 176.464 176.870 0.010 0.000 1.015 49 L CA -0.221 54.633 54.840 0.024 0.000 0.831 49 L CB 0.895 42.984 42.059 0.050 0.000 1.217 49 L HN 0.512 nan 8.230 nan 0.000 0.420 50 L N 3.945 125.167 121.223 -0.002 0.000 2.313 50 L HA 0.456 4.793 4.340 -0.005 0.000 0.273 50 L C 0.416 177.271 176.870 -0.024 0.000 1.028 50 L CA -0.297 54.530 54.840 -0.022 0.000 0.871 50 L CB 1.303 43.340 42.059 -0.038 0.000 1.242 50 L HN 0.597 nan 8.230 nan 0.000 0.434 51 T N -2.517 112.021 114.554 -0.026 0.000 2.952 51 T HA 0.379 4.726 4.350 -0.005 0.000 0.286 51 T C 0.046 174.702 174.700 -0.073 0.000 1.024 51 T CA -0.704 61.382 62.100 -0.023 0.000 1.029 51 T CB 1.581 70.451 68.868 0.003 0.000 1.094 51 T HN 0.437 nan 8.240 nan 0.000 0.515 52 D N 2.347 122.698 120.400 -0.082 0.000 2.890 52 D HA -0.090 4.547 4.640 -0.005 0.000 0.226 52 D C -1.383 174.744 176.300 -0.288 0.000 1.207 52 D CA 0.375 54.283 54.000 -0.153 0.000 0.764 52 D CB -0.209 40.526 40.800 -0.108 0.000 0.948 52 D HN 0.528 nan 8.370 nan 0.000 0.404 53 P HA -0.099 nan 4.420 nan 0.000 0.230 53 P C 1.640 178.113 177.300 -1.378 0.000 1.158 53 P CA 0.125 62.836 63.100 -0.648 0.000 0.769 53 P CB 0.359 31.786 31.700 -0.455 0.000 0.807 54 V N 0.843 119.982 119.914 -1.291 0.000 2.568 54 V HA -0.206 3.911 4.120 -0.005 0.000 0.253 54 V C 2.296 178.096 176.094 -0.489 0.000 1.072 54 V CA 1.981 63.632 62.300 -1.081 0.000 1.084 54 V CB -0.844 30.783 31.823 -0.326 0.000 0.676 54 V HN 0.000 nan 8.190 nan 0.000 0.469 55 E N -0.020 119.957 120.200 -0.370 0.000 2.153 55 E HA -0.168 4.178 4.350 -0.005 0.000 0.194 55 E C 2.240 178.769 176.600 -0.119 0.000 0.988 55 E CA 0.983 57.279 56.400 -0.172 0.000 0.811 55 E CB -0.255 29.365 29.700 -0.134 0.000 0.746 55 E HN 0.612 nan 8.360 nan 0.000 0.466 56 K N -0.131 120.143 120.400 -0.209 0.000 2.057 56 K HA -0.120 4.197 4.320 -0.005 0.000 0.206 56 K C 1.953 178.716 176.600 0.272 0.000 1.050 56 K CA 0.891 57.182 56.287 0.007 0.000 0.935 56 K CB -0.167 32.324 32.500 -0.015 0.000 0.715 56 K HN 0.263 nan 8.250 nan 0.000 0.439 57 W N 1.213 122.644 121.300 0.219 0.000 2.467 57 W HA 0.013 4.671 4.660 -0.003 0.000 0.275 57 W C 1.680 178.297 176.519 0.163 0.000 1.239 57 W CA 0.212 57.718 57.345 0.268 0.000 1.266 57 W CB -0.764 28.893 29.460 0.329 0.000 1.112 57 W HN 0.095 nan 8.180 nan 0.000 0.576 58 R N 0.032 120.689 120.500 0.261 0.000 2.275 58 R HA -0.042 4.295 4.340 -0.005 0.000 0.199 58 R C 0.288 176.625 176.300 0.062 0.000 0.989 58 R CA 0.546 56.727 56.100 0.136 0.000 1.016 58 R CB -0.207 30.142 30.300 0.081 0.000 0.918 58 R HN -0.124 nan 8.270 nan 0.000 0.473 59 N N 0.200 118.938 118.700 0.063 0.000 2.751 59 N HA 0.011 4.748 4.740 -0.005 0.000 0.238 59 N C -1.451 174.068 175.510 0.016 0.000 1.351 59 N CA -0.405 52.657 53.050 0.020 0.000 0.751 59 N CB 1.461 39.955 38.487 0.012 0.000 1.342 59 N HN -0.079 nan 8.380 nan 0.000 0.540 60 V N 1.075 120.962 119.914 -0.045 0.000 2.288 60 V HA 0.514 4.631 4.120 -0.005 0.000 0.266 60 V C 0.244 176.297 176.094 -0.068 0.000 1.048 60 V CA -0.616 61.622 62.300 -0.102 0.000 0.842 60 V CB 0.369 31.969 31.823 -0.371 0.000 1.064 60 V HN 0.585 nan 8.190 nan 0.000 0.472 61 N N 4.124 122.810 118.700 -0.025 0.000 2.716 61 N HA -0.254 4.483 4.740 -0.005 0.000 0.250 61 N C 1.214 176.710 175.510 -0.023 0.000 1.033 61 N CA 1.348 54.389 53.050 -0.016 0.000 0.727 61 N CB -1.307 37.172 38.487 -0.014 0.000 0.950 61 N HN 1.841 nan 8.380 nan 0.000 0.541 62 G N -2.630 106.156 108.800 -0.025 0.000 2.217 62 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.246 62 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.246 62 G C 0.007 174.880 174.900 -0.046 0.000 0.990 62 G CA 0.186 45.269 45.100 -0.029 0.000 0.627 62 G HN 0.438 nan 8.290 nan 0.000 0.522 63 V N 1.743 121.619 119.914 -0.063 0.000 2.432 63 V HA 0.469 4.586 4.120 -0.005 0.000 0.275 63 V C 0.404 176.436 176.094 -0.103 0.000 1.043 63 V CA -0.852 61.389 62.300 -0.098 0.000 0.925 63 V CB 1.635 33.391 31.823 -0.113 0.000 0.985 63 V HN 0.327 nan 8.190 nan 0.000 0.466 64 N N 4.503 123.131 118.700 -0.119 0.000 2.602 64 N HA 0.252 4.989 4.740 -0.005 0.000 0.238 64 N C 0.796 176.216 175.510 -0.151 0.000 1.084 64 N CA -0.014 52.983 53.050 -0.089 0.000 0.952 64 N CB 0.778 39.221 38.487 -0.073 0.000 1.244 64 N HN 0.691 nan 8.380 nan 0.000 0.512 65 L N 2.154 123.333 121.223 -0.073 0.000 2.141 65 L HA -0.146 4.190 4.340 -0.005 0.000 0.209 65 L C 1.994 178.810 176.870 -0.090 0.000 1.094 65 L CA 0.601 55.409 54.840 -0.052 0.000 0.763 65 L CB -0.150 42.013 42.059 0.173 0.000 0.908 65 L HN 0.430 nan 8.230 nan 0.000 0.437 66 L N 0.128 121.351 121.223 0.000 0.000 2.017 66 L HA -0.240 4.097 4.340 -0.005 0.000 0.208 66 L C 2.511 179.272 176.870 -0.182 0.000 1.073 66 L CA 1.806 56.520 54.840 -0.211 0.000 0.745 66 L CB -0.449 41.696 42.059 0.144 0.000 0.894 66 L HN 0.242 nan 8.230 nan 0.000 0.432 67 E N -0.613 119.537 120.200 -0.084 0.000 2.077 67 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 67 E C 2.253 178.753 176.600 -0.167 0.000 0.989 67 E CA 1.489 57.849 56.400 -0.066 0.000 0.800 67 E CB -0.179 29.472 29.700 -0.081 0.000 0.746 67 E HN 0.570 nan 8.360 nan 0.000 0.452 68 L N 0.639 121.656 121.223 -0.344 0.000 2.093 68 L HA -0.175 4.161 4.340 -0.005 0.000 0.208 68 L C 2.770 179.440 176.870 -0.334 0.000 1.085 68 L CA 0.763 55.268 54.840 -0.559 0.000 0.755 68 L CB -0.353 40.946 42.059 -1.268 0.000 0.904 68 L HN 0.340 nan 8.230 nan 0.000 0.435 69 M N -0.848 118.560 119.600 -0.319 0.000 2.086 69 M HA -0.255 4.222 4.480 -0.005 0.000 0.261 69 M C 2.284 178.422 176.300 -0.271 0.000 1.067 69 M CA 2.074 57.190 55.300 -0.306 0.000 1.116 69 M CB -0.508 31.608 32.600 -0.807 0.000 1.348 69 M HN 0.183 nan 8.290 nan 0.000 0.407 70 Y N 0.258 120.433 120.300 -0.207 0.000 2.314 70 Y HA -0.149 4.398 4.550 -0.005 0.000 0.293 70 Y C 2.532 178.372 175.900 -0.100 0.000 1.129 70 Y CA 1.060 59.068 58.100 -0.154 0.000 1.201 70 Y CB -0.065 38.305 38.460 -0.149 0.000 0.999 70 Y HN 0.234 nan 8.280 nan 0.000 0.541 71 K N -0.637 119.793 120.400 0.050 0.000 2.062 71 K HA -0.127 4.189 4.320 -0.005 0.000 0.205 71 K C -0.008 176.622 176.600 0.050 0.000 1.051 71 K CA 1.306 57.609 56.287 0.026 0.000 0.941 71 K CB 0.044 32.533 32.500 -0.020 0.000 0.719 71 K HN 0.065 nan 8.250 nan 0.000 0.440 72 D N -0.678 119.771 120.400 0.082 0.000 2.621 72 D HA 0.165 4.802 4.640 -0.005 0.000 0.274 72 D C -2.303 174.098 176.300 0.168 0.000 1.215 72 D CA -2.053 52.039 54.000 0.153 0.000 0.810 72 D CB 1.239 42.200 40.800 0.269 0.000 1.248 72 D HN -0.193 nan 8.370 nan 0.000 0.517 73 P HA -0.117 nan 4.420 nan 0.000 0.216 73 P C 1.322 178.662 177.300 0.067 0.000 1.150 73 P CA 0.917 64.051 63.100 0.056 0.000 0.837 73 P CB 0.385 32.098 31.700 0.021 0.000 0.786 74 K N -0.275 120.157 120.400 0.053 0.000 2.209 74 K HA -0.148 4.169 4.320 -0.005 0.000 0.204 74 K C 2.012 178.607 176.600 -0.007 0.000 1.048 74 K CA 1.104 57.407 56.287 0.027 0.000 0.940 74 K CB -0.120 32.393 32.500 0.021 0.000 0.729 74 K HN 0.212 nan 8.250 nan 0.000 0.451 75 K N -1.053 119.339 120.400 -0.014 0.000 2.287 75 K HA -0.021 4.296 4.320 -0.005 0.000 0.199 75 K C 1.155 177.573 176.600 -0.303 0.000 1.061 75 K CA 0.280 56.458 56.287 -0.182 0.000 0.976 75 K CB 0.280 32.650 32.500 -0.217 0.000 0.898 75 K HN 0.078 nan 8.250 nan 0.000 0.492 76 W N -0.062 121.230 121.300 -0.014 0.000 3.058 76 W HA 0.309 4.969 4.660 -0.000 0.000 0.306 76 W C 1.738 178.263 176.519 0.010 0.000 1.188 76 W CA 0.128 57.465 57.345 -0.013 0.000 1.651 76 W CB 0.561 29.996 29.460 -0.042 0.000 1.051 76 W HN 0.076 nan 8.180 nan 0.000 0.592 77 A N 0.517 123.445 122.820 0.180 0.000 1.933 77 A HA -0.234 4.083 4.320 -0.005 0.000 0.218 77 A C 1.867 179.553 177.584 0.170 0.000 1.175 77 A CA 2.053 54.185 52.037 0.159 0.000 0.628 77 A CB -0.619 18.445 19.000 0.106 0.000 0.814 77 A HN 0.256 nan 8.150 nan 0.000 0.444 78 M N 0.789 120.444 119.600 0.092 0.000 2.066 78 M HA -0.033 4.444 4.480 -0.005 0.000 0.259 78 M C -0.931 175.385 176.300 0.027 0.000 1.074 78 M CA 2.232 57.556 55.300 0.041 0.000 1.114 78 M CB -1.124 31.473 32.600 -0.005 0.000 1.306 78 M HN 0.201 nan 8.290 nan 0.000 0.411 79 P HA -0.171 nan 4.420 nan 0.000 0.218 79 P C 1.737 179.111 177.300 0.123 0.000 1.148 79 P CA 1.458 64.593 63.100 0.059 0.000 0.822 79 P CB -0.608 31.140 31.700 0.081 0.000 0.784 80 F N 1.368 121.349 119.950 0.052 0.000 2.113 80 F HA -0.140 4.383 4.527 -0.006 0.000 0.297 80 F C 2.298 178.014 175.800 -0.141 0.000 1.103 80 F CA 1.575 59.562 58.000 -0.021 0.000 1.248 80 F CB -0.756 38.218 39.000 -0.043 0.000 0.999 80 F HN -0.233 nan 8.300 nan 0.000 0.475 81 Q N 0.016 119.701 119.800 -0.191 0.000 2.119 81 Q HA -0.170 4.167 4.340 -0.005 0.000 0.201 81 Q C 2.572 178.360 176.000 -0.353 0.000 0.972 81 Q CA 1.469 57.073 55.803 -0.331 0.000 0.847 81 Q CB -0.990 27.710 28.738 -0.063 0.000 0.903 81 Q HN 0.475 nan 8.270 nan 0.000 0.433 82 S N -0.221 115.325 115.700 -0.257 0.000 2.359 82 S HA -0.197 4.270 4.470 -0.005 0.000 0.224 82 S C 1.846 176.263 174.600 -0.305 0.000 1.035 82 S CA 1.121 59.136 58.200 -0.309 0.000 1.018 82 S CB -0.263 62.790 63.200 -0.245 0.000 0.876 82 S HN 0.467 nan 8.310 nan 0.000 0.448 83 Y N 1.738 121.812 120.300 -0.377 0.000 2.200 83 Y HA -0.033 4.514 4.550 -0.006 0.000 0.290 83 Y C 2.232 177.862 175.900 -0.451 0.000 1.137 83 Y CA 1.307 59.203 58.100 -0.341 0.000 1.163 83 Y CB -0.585 37.730 38.460 -0.241 0.000 0.988 83 Y HN 0.101 nan 8.280 nan 0.000 0.518 84 V N -0.471 118.963 119.914 -0.799 0.000 2.287 84 V HA -0.383 3.733 4.120 -0.005 0.000 0.248 84 V C 2.284 178.078 176.094 -0.500 0.000 1.053 84 V CA 2.536 64.233 62.300 -1.006 0.000 1.027 84 V CB -1.176 29.808 31.823 -1.399 0.000 0.646 84 V HN 0.458 nan 8.190 nan 0.000 0.447 85 T N 0.428 114.737 114.554 -0.409 0.000 2.684 85 T HA -0.238 4.109 4.350 -0.005 0.000 0.267 85 T C 1.871 176.416 174.700 -0.258 0.000 1.036 85 T CA 2.069 64.015 62.100 -0.257 0.000 1.148 85 T CB -0.401 68.290 68.868 -0.294 0.000 0.863 85 T HN 0.344 nan 8.240 nan 0.000 0.436 86 L N 1.690 122.702 121.223 -0.352 0.000 2.012 86 L HA -0.130 4.207 4.340 -0.005 0.000 0.210 86 L C 2.704 179.406 176.870 -0.280 0.000 1.073 86 L CA 2.497 57.142 54.840 -0.325 0.000 0.748 86 L CB -1.381 40.456 42.059 -0.371 0.000 0.891 86 L HN 0.443 nan 8.230 nan 0.000 0.431 87 T N -3.602 110.738 114.554 -0.357 0.000 2.788 87 T HA -0.187 4.160 4.350 -0.005 0.000 0.268 87 T C 1.896 176.527 174.700 -0.114 0.000 1.044 87 T CA 1.440 63.411 62.100 -0.215 0.000 1.139 87 T CB -0.444 68.369 68.868 -0.092 0.000 0.867 87 T HN 0.212 nan 8.240 nan 0.000 0.454 88 M N 0.653 120.193 119.600 -0.100 0.000 2.086 88 M HA 0.141 4.618 4.480 -0.005 0.000 0.261 88 M C 2.267 178.499 176.300 -0.113 0.000 1.067 88 M CA 0.892 56.108 55.300 -0.140 0.000 1.116 88 M CB -1.541 31.006 32.600 -0.087 0.000 1.348 88 M HN 0.248 nan 8.290 nan 0.000 0.407 89 L N 0.490 121.706 121.223 -0.013 0.000 2.042 89 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 89 L C 2.420 179.323 176.870 0.055 0.000 1.076 89 L CA 1.887 56.764 54.840 0.063 0.000 0.749 89 L CB -1.038 41.020 42.059 -0.000 0.000 0.893 89 L HN 0.422 nan 8.230 nan 0.000 0.432 90 Q N -1.961 117.831 119.800 -0.014 0.000 2.167 90 Q HA -0.145 4.191 4.340 -0.005 0.000 0.202 90 Q C 2.289 178.289 176.000 0.001 0.000 0.970 90 Q CA 1.571 57.376 55.803 0.004 0.000 0.855 90 Q CB -0.065 28.651 28.738 -0.037 0.000 0.911 90 Q HN 0.415 nan 8.270 nan 0.000 0.438 91 S N -0.598 115.067 115.700 -0.058 0.000 2.377 91 S HA -0.081 4.385 4.470 -0.005 0.000 0.223 91 S C 1.608 176.173 174.600 -0.059 0.000 1.030 91 S CA 0.423 58.570 58.200 -0.088 0.000 0.970 91 S CB -0.090 63.011 63.200 -0.166 0.000 0.830 91 S HN 0.428 nan 8.310 nan 0.000 0.473 92 H N 1.390 120.455 119.070 -0.010 0.000 2.387 92 H HA -0.049 4.504 4.556 -0.006 0.000 0.299 92 H C 2.315 177.645 175.328 0.004 0.000 1.099 92 H CA 1.862 57.901 56.048 -0.014 0.000 1.315 92 H CB -0.522 29.210 29.762 -0.049 0.000 1.380 92 H HN 0.541 nan 8.280 nan 0.000 0.513 93 T N -2.269 112.373 114.554 0.147 0.000 3.069 93 T HA 0.495 4.842 4.350 -0.005 0.000 0.252 93 T C 0.907 175.640 174.700 0.054 0.000 1.053 93 T CA 0.142 62.299 62.100 0.094 0.000 0.964 93 T CB 0.014 68.991 68.868 0.181 0.000 1.005 93 T HN 0.338 nan 8.240 nan 0.000 0.532 94 A N 3.229 126.082 122.820 0.055 0.000 2.540 94 A HA 0.493 4.810 4.320 -0.005 0.000 0.239 94 A C -2.338 175.259 177.584 0.022 0.000 1.061 94 A CA -1.026 51.033 52.037 0.037 0.000 0.758 94 A CB -0.299 18.714 19.000 0.022 0.000 0.991 94 A HN 0.311 nan 8.150 nan 0.000 0.502 95 P HA 0.395 nan 4.420 nan 0.000 0.276 95 P C -0.274 177.034 177.300 0.014 0.000 1.230 95 P CA 0.113 63.218 63.100 0.008 0.000 0.776 95 P CB 1.221 32.927 31.700 0.010 0.000 0.888 96 T N 1.594 116.157 114.554 0.014 0.000 2.982 96 T HA 0.282 4.628 4.350 -0.005 0.000 0.321 96 T C 0.203 174.915 174.700 0.020 0.000 1.229 96 T CA -0.610 61.502 62.100 0.020 0.000 1.044 96 T CB 0.530 69.414 68.868 0.027 0.000 1.184 96 T HN 0.134 nan 8.240 nan 0.000 0.477 97 N N 2.208 120.920 118.700 0.021 0.000 2.280 97 N HA 0.172 4.909 4.740 -0.005 0.000 0.192 97 N C -0.132 175.393 175.510 0.026 0.000 1.109 97 N CA 0.116 53.178 53.050 0.020 0.000 0.855 97 N CB 0.457 38.955 38.487 0.018 0.000 0.974 97 N HN 0.495 nan 8.380 nan 0.000 0.482 98 K N 0.447 120.866 120.400 0.032 0.000 2.118 98 K HA 0.221 4.538 4.320 -0.005 0.000 0.264 98 K C 0.892 177.518 176.600 0.043 0.000 1.000 98 K CA -0.209 56.101 56.287 0.037 0.000 0.929 98 K CB 1.320 33.846 32.500 0.043 0.000 1.021 98 K HN -0.192 nan 8.250 nan 0.000 0.463 99 K N 0.735 121.160 120.400 0.042 0.000 2.459 99 K HA 0.068 4.384 4.320 -0.005 0.000 0.193 99 K C -0.303 176.341 176.600 0.074 0.000 1.030 99 K CA 0.290 56.606 56.287 0.048 0.000 1.026 99 K CB 0.138 32.653 32.500 0.026 0.000 0.809 99 K HN 0.216 nan 8.250 nan 0.000 0.504 100 L N 0.181 121.446 121.223 0.071 0.000 2.445 100 L HA 0.363 4.700 4.340 -0.005 0.000 0.262 100 L C -1.772 175.142 176.870 0.073 0.000 0.974 100 L CA -0.547 54.350 54.840 0.095 0.000 0.822 100 L CB 1.944 44.041 42.059 0.063 0.000 1.339 100 L HN -0.264 nan 8.230 nan 0.000 0.409 101 K N 5.110 125.560 120.400 0.082 0.000 2.463 101 K HA 0.639 4.956 4.320 -0.005 0.000 0.255 101 K C -1.685 174.932 176.600 0.028 0.000 0.942 101 K CA -0.496 55.819 56.287 0.047 0.000 0.814 101 K CB 1.244 33.775 32.500 0.053 0.000 1.122 101 K HN 0.637 nan 8.250 nan 0.000 0.425 102 I N 4.543 125.104 120.570 -0.015 0.000 2.378 102 I HA 0.382 4.549 4.170 -0.005 0.000 0.291 102 I C -0.288 175.829 176.117 -0.001 0.000 0.992 102 I CA -0.681 60.596 61.300 -0.038 0.000 1.154 102 I CB 1.819 39.710 38.000 -0.181 0.000 1.315 102 I HN 0.463 nan 8.210 nan 0.000 0.448 103 M N 5.102 124.719 119.600 0.029 0.000 2.311 103 M HA 0.304 4.780 4.480 -0.005 0.000 0.325 103 M C -0.381 175.957 176.300 0.063 0.000 1.061 103 M CA -0.560 54.755 55.300 0.025 0.000 0.957 103 M CB 2.221 34.825 32.600 0.007 0.000 1.646 103 M HN 0.533 nan 8.290 nan 0.000 0.434 104 E N 4.809 125.041 120.200 0.052 0.000 2.257 104 E HA 0.222 4.568 4.350 -0.005 0.000 0.278 104 E C -0.509 176.148 176.600 0.094 0.000 1.049 104 E CA -0.141 56.311 56.400 0.087 0.000 0.876 104 E CB 0.572 30.309 29.700 0.062 0.000 1.035 104 E HN 0.486 nan 8.360 nan 0.000 0.419 105 R N 1.205 121.808 120.500 0.171 0.000 3.853 105 R HA -0.165 4.172 4.340 -0.005 0.000 0.500 105 R C -1.021 175.384 176.300 0.174 0.000 0.241 105 R CA 1.007 57.239 56.100 0.220 0.000 1.562 105 R CB -1.780 28.660 30.300 0.233 0.000 1.072 105 R HN 0.933 nan 8.270 nan 0.000 0.532 106 S N -1.615 114.207 115.700 0.203 0.000 2.643 106 S HA 0.474 4.941 4.470 -0.005 0.000 0.270 106 S C 0.792 175.435 174.600 0.071 0.000 1.166 106 S CA -0.394 57.924 58.200 0.197 0.000 0.815 106 S CB 1.452 64.919 63.200 0.445 0.000 1.139 106 S HN 0.732 nan 8.310 nan 0.000 0.472 107 I N 0.237 120.807 120.570 0.001 0.000 2.454 107 I HA -0.071 4.096 4.170 -0.005 0.000 0.254 107 I C 1.447 177.260 176.117 -0.508 0.000 1.156 107 I CA 1.433 62.562 61.300 -0.285 0.000 1.433 107 I CB -0.227 37.549 38.000 -0.373 0.000 1.082 107 I HN 0.693 nan 8.210 nan 0.000 0.432 108 F N 0.624 120.464 119.950 -0.184 0.000 2.146 108 F HA -0.196 4.328 4.527 -0.005 0.000 0.298 108 F C 2.897 178.225 175.800 -0.788 0.000 1.096 108 F CA 1.238 58.965 58.000 -0.455 0.000 1.275 108 F CB -0.853 38.099 39.000 -0.080 0.000 1.008 108 F HN 0.166 nan 8.300 nan 0.000 0.480 109 S N 0.540 116.012 115.700 -0.379 0.000 2.387 109 S HA -0.083 4.384 4.470 -0.005 0.000 0.226 109 S C 2.193 176.744 174.600 -0.083 0.000 1.026 109 S CA 0.604 58.585 58.200 -0.366 0.000 0.972 109 S CB -0.894 62.399 63.200 0.155 0.000 0.814 109 S HN 0.263 nan 8.310 nan 0.000 0.477 110 A N 2.613 125.392 122.820 -0.068 0.000 1.883 110 A HA -0.099 4.218 4.320 -0.005 0.000 0.217 110 A C 2.341 179.856 177.584 -0.114 0.000 1.186 110 A CA 1.659 53.677 52.037 -0.033 0.000 0.624 110 A CB -0.750 18.175 19.000 -0.126 0.000 0.822 110 A HN 0.600 nan 8.150 nan 0.000 0.444 111 R N -1.741 118.471 120.500 -0.480 0.000 2.056 111 R HA -0.091 4.245 4.340 -0.005 0.000 0.227 111 R C 2.016 178.028 176.300 -0.479 0.000 1.149 111 R CA 1.743 57.386 56.100 -0.762 0.000 0.937 111 R CB -0.475 28.833 30.300 -1.654 0.000 0.835 111 R HN 0.601 nan 8.270 nan 0.000 0.430 112 Y N -0.641 119.391 120.300 -0.447 0.000 2.457 112 Y HA -0.143 4.404 4.550 -0.005 0.000 0.292 112 Y C 2.337 178.036 175.900 -0.335 0.000 1.125 112 Y CA 0.310 58.154 58.100 -0.427 0.000 1.254 112 Y CB 0.251 38.281 38.460 -0.717 0.000 1.012 112 Y HN 0.233 nan 8.280 nan 0.000 0.555 113 C N -1.979 117.187 119.300 -0.224 0.000 2.426 113 C HA 0.096 4.553 4.460 -0.005 0.000 0.318 113 C C 2.238 177.078 174.990 -0.249 0.000 1.451 113 C CA -0.098 58.746 59.018 -0.290 0.000 2.090 113 C CB -1.018 26.411 27.740 -0.519 0.000 2.151 113 C HN 0.378 nan 8.230 nan 0.000 0.608 114 F N 1.064 120.996 119.950 -0.031 0.000 2.179 114 F HA -0.006 4.517 4.527 -0.006 0.000 0.292 114 F C 2.417 178.265 175.800 0.080 0.000 1.089 114 F CA 1.146 59.176 58.000 0.051 0.000 1.295 114 F CB -0.865 38.180 39.000 0.075 0.000 1.041 114 F HN -0.091 nan 8.300 nan 0.000 0.487 115 V N 0.160 120.218 119.914 0.240 0.000 2.343 115 V HA -0.281 3.836 4.120 -0.005 0.000 0.247 115 V C 2.359 178.587 176.094 0.224 0.000 1.051 115 V CA 2.198 64.638 62.300 0.233 0.000 1.036 115 V CB -0.507 31.462 31.823 0.242 0.000 0.654 115 V HN 0.262 nan 8.190 nan 0.000 0.451 116 E N 1.028 121.321 120.200 0.156 0.000 2.077 116 E HA -0.248 4.098 4.350 -0.005 0.000 0.193 116 E C 1.949 178.568 176.600 0.032 0.000 0.989 116 E CA 1.966 58.422 56.400 0.094 0.000 0.800 116 E CB -0.470 29.271 29.700 0.070 0.000 0.746 116 E HN 0.589 nan 8.360 nan 0.000 0.452 117 N N -0.752 117.971 118.700 0.038 0.000 2.270 117 N HA -0.042 4.695 4.740 -0.005 0.000 0.181 117 N C 1.596 177.178 175.510 0.119 0.000 1.016 117 N CA 1.216 54.294 53.050 0.046 0.000 0.870 117 N CB -0.063 38.415 38.487 -0.014 0.000 0.979 117 N HN 0.235 nan 8.380 nan 0.000 0.431 118 M N -0.499 119.198 119.600 0.162 0.000 2.319 118 M HA -0.027 4.450 4.480 -0.005 0.000 0.265 118 M C 2.135 178.494 176.300 0.098 0.000 1.068 118 M CA 0.749 56.150 55.300 0.169 0.000 1.118 118 M CB 0.016 32.737 32.600 0.202 0.000 1.395 118 M HN 0.134 nan 8.290 nan 0.000 0.435 119 R N 0.535 121.062 120.500 0.047 0.000 2.062 119 R HA -0.093 4.244 4.340 -0.005 0.000 0.229 119 R C 2.110 178.369 176.300 -0.068 0.000 1.128 119 R CA 1.422 57.478 56.100 -0.073 0.000 0.960 119 R CB -0.023 30.064 30.300 -0.356 0.000 0.855 119 R HN 0.270 nan 8.270 nan 0.000 0.432 120 R N 0.599 121.073 120.500 -0.043 0.000 2.081 120 R HA -0.110 4.227 4.340 -0.005 0.000 0.235 120 R C 1.940 178.251 176.300 0.019 0.000 1.131 120 R CA 1.957 58.046 56.100 -0.020 0.000 0.960 120 R CB -0.402 29.895 30.300 -0.004 0.000 0.856 120 R HN 0.606 nan 8.270 nan 0.000 0.436 121 N N -0.852 117.882 118.700 0.057 0.000 2.398 121 N HA -0.009 4.728 4.740 -0.005 0.000 0.188 121 N C 0.765 176.307 175.510 0.055 0.000 1.122 121 N CA 0.587 53.681 53.050 0.073 0.000 0.866 121 N CB 0.736 39.298 38.487 0.125 0.000 0.970 121 N HN 0.238 nan 8.380 nan 0.000 0.462 122 G N 0.169 108.994 108.800 0.041 0.000 2.157 122 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.248 122 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.248 122 G C 0.830 175.756 174.900 0.043 0.000 0.979 122 G CA 0.373 45.493 45.100 0.033 0.000 0.650 122 G HN 0.374 nan 8.290 nan 0.000 0.529 123 S N -0.602 115.134 115.700 0.060 0.000 2.368 123 S HA 0.152 4.618 4.470 -0.005 0.000 0.224 123 S C 1.151 175.790 174.600 0.065 0.000 1.029 123 S CA 0.772 59.010 58.200 0.063 0.000 0.988 123 S CB -0.021 63.226 63.200 0.079 0.000 0.838 123 S HN 0.493 nan 8.310 nan 0.000 0.462 124 L N 2.543 123.814 121.223 0.079 0.000 2.272 124 L HA 0.321 4.658 4.340 -0.005 0.000 0.289 124 L C 0.161 177.075 176.870 0.074 0.000 1.032 124 L CA -0.625 54.270 54.840 0.090 0.000 0.810 124 L CB 0.981 43.127 42.059 0.144 0.000 1.205 124 L HN 0.101 nan 8.230 nan 0.000 0.422 125 E N 2.278 122.515 120.200 0.062 0.000 2.392 125 E HA -0.048 4.299 4.350 -0.005 0.000 0.256 125 E C 0.518 177.171 176.600 0.089 0.000 1.145 125 E CA -0.138 56.294 56.400 0.053 0.000 0.929 125 E CB 0.914 30.635 29.700 0.034 0.000 0.998 125 E HN 0.563 nan 8.360 nan 0.000 0.442 126 Q N 1.502 121.349 119.800 0.078 0.000 2.096 126 Q HA -0.197 4.140 4.340 -0.005 0.000 0.208 126 Q C 1.853 177.943 176.000 0.150 0.000 0.993 126 Q CA 2.144 58.021 55.803 0.123 0.000 0.862 126 Q CB -0.451 28.336 28.738 0.081 0.000 0.915 126 Q HN 0.785 nan 8.270 nan 0.000 0.416 127 G N 0.389 109.241 108.800 0.086 0.000 2.442 127 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.219 127 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.219 127 G C 1.329 176.265 174.900 0.061 0.000 1.141 127 G CA 1.057 46.193 45.100 0.060 0.000 0.763 127 G HN 0.312 nan 8.290 nan 0.000 0.554 128 M N -1.070 118.576 119.600 0.077 0.000 2.156 128 M HA 0.061 4.538 4.480 -0.005 0.000 0.264 128 M C 2.359 178.722 176.300 0.106 0.000 1.067 128 M CA 1.136 56.479 55.300 0.071 0.000 1.131 128 M CB -0.392 32.247 32.600 0.065 0.000 1.368 128 M HN 0.297 nan 8.290 nan 0.000 0.416 129 Y N 1.541 121.864 120.300 0.038 0.000 2.165 129 Y HA -0.235 4.310 4.550 -0.007 0.000 0.286 129 Y C 2.005 177.943 175.900 0.062 0.000 1.155 129 Y CA 1.752 59.886 58.100 0.057 0.000 1.164 129 Y CB -0.546 37.948 38.460 0.057 0.000 0.978 129 Y HN 0.270 nan 8.280 nan 0.000 0.513 130 N N -0.825 117.856 118.700 -0.032 0.000 2.142 130 N HA -0.166 4.571 4.740 -0.005 0.000 0.186 130 N C 1.646 177.089 175.510 -0.111 0.000 1.023 130 N CA 1.855 54.835 53.050 -0.118 0.000 0.852 130 N CB -0.249 38.249 38.487 0.017 0.000 0.998 130 N HN 0.384 nan 8.380 nan 0.000 0.424 131 T N 2.246 116.773 114.554 -0.044 0.000 2.684 131 T HA -0.094 4.253 4.350 -0.005 0.000 0.267 131 T C 2.163 176.876 174.700 0.023 0.000 1.036 131 T CA 0.866 62.962 62.100 -0.006 0.000 1.148 131 T CB -0.288 68.601 68.868 0.035 0.000 0.863 131 T HN 0.139 nan 8.240 nan 0.000 0.436 132 L N 0.633 121.829 121.223 -0.046 0.000 2.046 132 L HA -0.080 4.256 4.340 -0.005 0.000 0.208 132 L C 2.957 179.714 176.870 -0.188 0.000 1.077 132 L CA 1.163 55.913 54.840 -0.151 0.000 0.747 132 L CB -0.447 41.535 42.059 -0.127 0.000 0.896 132 L HN 0.151 nan 8.230 nan 0.000 0.432 133 E N -0.033 120.073 120.200 -0.156 0.000 2.077 133 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 133 E C 2.134 178.732 176.600 -0.002 0.000 0.989 133 E CA 0.961 57.321 56.400 -0.066 0.000 0.800 133 E CB -0.045 29.448 29.700 -0.344 0.000 0.746 133 E HN 0.424 nan 8.360 nan 0.000 0.452 134 E N -0.500 119.663 120.200 -0.063 0.000 2.150 134 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 134 E C 1.914 178.470 176.600 -0.072 0.000 0.985 134 E CA 0.436 56.790 56.400 -0.077 0.000 0.814 134 E CB -0.390 29.222 29.700 -0.147 0.000 0.752 134 E HN 0.400 nan 8.360 nan 0.000 0.466 135 W N 0.274 121.489 121.300 -0.143 0.000 2.381 135 W HA -0.158 4.498 4.660 -0.007 0.000 0.301 135 W C 2.096 178.561 176.519 -0.090 0.000 1.205 135 W CA 0.939 58.194 57.345 -0.150 0.000 1.285 135 W CB -0.525 28.745 29.460 -0.316 0.000 1.133 135 W HN 0.149 nan 8.180 nan 0.000 0.521 136 Y N 0.262 120.671 120.300 0.182 0.000 2.181 136 Y HA -0.277 4.270 4.550 -0.005 0.000 0.288 136 Y C 2.302 178.230 175.900 0.047 0.000 1.146 136 Y CA 1.419 59.548 58.100 0.049 0.000 1.164 136 Y CB -0.452 37.965 38.460 -0.072 0.000 0.982 136 Y HN -0.145 nan 8.280 nan 0.000 0.515 137 K N -0.566 119.955 120.400 0.203 0.000 2.057 137 K HA -0.190 4.127 4.320 -0.005 0.000 0.206 137 K C 1.826 178.503 176.600 0.127 0.000 1.050 137 K CA 1.654 58.020 56.287 0.131 0.000 0.935 137 K CB -0.390 32.163 32.500 0.088 0.000 0.715 137 K HN 0.212 nan 8.250 nan 0.000 0.439 138 F N 1.456 121.398 119.950 -0.013 0.000 2.186 138 F HA -0.070 4.455 4.527 -0.003 0.000 0.299 138 F C 1.718 177.538 175.800 0.034 0.000 1.090 138 F CA 1.046 59.020 58.000 -0.043 0.000 1.307 138 F CB -0.059 38.830 39.000 -0.185 0.000 1.019 138 F HN -0.116 nan 8.300 nan 0.000 0.489 139 I N 0.396 121.000 120.570 0.056 0.000 2.286 139 I HA -0.287 3.880 4.170 -0.005 0.000 0.248 139 I C 2.387 178.457 176.117 -0.079 0.000 1.115 139 I CA 1.751 63.042 61.300 -0.014 0.000 1.392 139 I CB -0.529 37.553 38.000 0.136 0.000 1.065 139 I HN 0.188 nan 8.210 nan 0.000 0.418 140 E N 0.876 121.065 120.200 -0.017 0.000 2.209 140 E HA -0.235 4.112 4.350 -0.005 0.000 0.196 140 E C 1.713 178.286 176.600 -0.045 0.000 0.993 140 E CA 1.254 57.651 56.400 -0.005 0.000 0.819 140 E CB 0.162 29.892 29.700 0.050 0.000 0.745 140 E HN 0.562 nan 8.360 nan 0.000 0.477 141 E N -0.899 119.228 120.200 -0.121 0.000 2.415 141 E HA -0.002 4.345 4.350 -0.005 0.000 0.197 141 E C 1.825 178.308 176.600 -0.195 0.000 1.007 141 E CA 0.714 57.038 56.400 -0.126 0.000 0.890 141 E CB 0.630 30.271 29.700 -0.098 0.000 0.891 141 E HN 0.204 nan 8.360 nan 0.000 0.496 142 S N 0.337 115.833 115.700 -0.340 0.000 2.499 142 S HA 0.163 4.630 4.470 -0.005 0.000 0.225 142 S C 0.808 175.352 174.600 -0.094 0.000 1.050 142 S CA -0.172 57.833 58.200 -0.326 0.000 0.928 142 S CB 0.146 62.914 63.200 -0.721 0.000 0.803 142 S HN -0.010 nan 8.310 nan 0.000 0.506 143 I N 2.183 122.721 120.570 -0.054 0.000 2.436 143 I HA 0.353 4.520 4.170 -0.005 0.000 0.289 143 I C -0.581 175.576 176.117 0.066 0.000 1.010 143 I CA -0.807 60.538 61.300 0.076 0.000 1.098 143 I CB 1.732 39.785 38.000 0.089 0.000 1.266 143 I HN 0.224 nan 8.210 nan 0.000 0.434 144 H N 6.227 125.304 119.070 0.012 0.000 2.819 144 H HA 0.409 4.962 4.556 -0.005 0.000 0.303 144 H C -1.121 174.186 175.328 -0.036 0.000 1.058 144 H CA -0.023 56.014 56.048 -0.018 0.000 1.471 144 H CB 0.724 30.467 29.762 -0.032 0.000 1.480 144 H HN 0.274 nan 8.280 nan 0.000 0.517 145 V N 6.450 126.034 119.914 -0.550 0.000 2.293 145 V HA 0.105 4.221 4.120 -0.005 0.000 0.275 145 V C -0.012 175.744 176.094 -0.563 0.000 1.021 145 V CA -0.856 61.132 62.300 -0.520 0.000 0.815 145 V CB 0.814 32.334 31.823 -0.506 0.000 1.025 145 V HN 0.765 nan 8.190 nan 0.000 0.448 146 Q N 3.528 123.066 119.800 -0.436 0.000 2.286 146 Q HA 0.578 4.915 4.340 -0.005 0.000 0.267 146 Q C -0.164 175.790 176.000 -0.076 0.000 1.028 146 Q CA 0.337 56.019 55.803 -0.202 0.000 0.901 146 Q CB 1.134 29.877 28.738 0.008 0.000 1.183 146 Q HN 0.942 nan 8.270 nan 0.000 0.392 147 A N 4.729 127.499 122.820 -0.084 0.000 2.530 147 A HA 0.351 4.668 4.320 -0.005 0.000 0.279 147 A C -0.722 176.762 177.584 -0.166 0.000 1.109 147 A CA -0.656 51.344 52.037 -0.061 0.000 0.763 147 A CB 0.887 19.902 19.000 0.026 0.000 1.257 147 A HN 0.864 nan 8.150 nan 0.000 0.424 148 D N 0.909 121.127 120.400 -0.303 0.000 2.525 148 D HA 0.178 4.815 4.640 -0.005 0.000 0.248 148 D C -0.129 176.010 176.300 -0.269 0.000 1.000 148 D CA 0.795 54.528 54.000 -0.445 0.000 0.923 148 D CB 0.640 40.721 40.800 -1.199 0.000 1.101 148 D HN 0.429 nan 8.370 nan 0.000 0.493 149 L N 0.839 121.937 121.223 -0.208 0.000 2.455 149 L HA 0.450 4.786 4.340 -0.005 0.000 0.264 149 L C -1.756 175.110 176.870 -0.007 0.000 0.968 149 L CA -0.522 54.300 54.840 -0.031 0.000 0.827 149 L CB 2.524 44.657 42.059 0.125 0.000 1.317 149 L HN -0.218 nan 8.230 nan 0.000 0.407 150 I N 5.626 126.185 120.570 -0.018 0.000 2.389 150 I HA 0.413 4.580 4.170 -0.005 0.000 0.288 150 I C -0.594 175.523 176.117 0.001 0.000 0.999 150 I CA -0.281 61.012 61.300 -0.012 0.000 1.129 150 I CB 1.647 39.588 38.000 -0.098 0.000 1.288 150 I HN 0.461 nan 8.210 nan 0.000 0.444 151 I N 6.831 127.420 120.570 0.032 0.000 2.301 151 I HA 0.093 4.259 4.170 -0.005 0.000 0.292 151 I C -0.746 175.398 176.117 0.044 0.000 1.046 151 I CA -0.511 60.795 61.300 0.010 0.000 1.282 151 I CB 0.409 38.382 38.000 -0.046 0.000 1.409 151 I HN 0.455 nan 8.210 nan 0.000 0.484 152 Y N 8.210 128.447 120.300 -0.106 0.000 2.518 152 Y HA 0.387 4.934 4.550 -0.005 0.000 0.344 152 Y C -0.355 175.497 175.900 -0.079 0.000 0.982 152 Y CA -1.391 56.657 58.100 -0.087 0.000 1.234 152 Y CB 0.399 38.788 38.460 -0.118 0.000 1.114 152 Y HN 0.380 nan 8.280 nan 0.000 0.515 153 L N 7.689 128.866 121.223 -0.077 0.000 2.536 153 L HA 0.258 4.594 4.340 -0.005 0.000 0.282 153 L C 0.723 177.357 176.870 -0.392 0.000 1.174 153 L CA 0.173 54.884 54.840 -0.215 0.000 0.989 153 L CB -0.119 41.878 42.059 -0.103 0.000 1.311 153 L HN 0.463 nan 8.230 nan 0.000 0.455 154 R N 2.558 122.683 120.500 -0.625 0.000 2.267 154 R HA 0.312 4.649 4.340 -0.005 0.000 0.319 154 R C -0.137 176.012 176.300 -0.252 0.000 1.067 154 R CA -0.035 55.672 56.100 -0.656 0.000 0.936 154 R CB 0.758 30.667 30.300 -0.652 0.000 1.006 154 R HN 0.643 nan 8.270 nan 0.000 0.452 155 T N -0.181 114.289 114.554 -0.140 0.000 2.901 155 T HA 0.399 4.746 4.350 -0.005 0.000 0.293 155 T C -0.224 174.374 174.700 -0.169 0.000 1.084 155 T CA -0.986 61.053 62.100 -0.101 0.000 1.008 155 T CB 1.671 70.503 68.868 -0.060 0.000 1.170 155 T HN 0.484 nan 8.240 nan 0.000 0.509 156 S N 0.495 116.090 115.700 -0.175 0.000 2.562 156 S HA 0.414 4.881 4.470 -0.005 0.000 0.275 156 S C -2.006 172.470 174.600 -0.206 0.000 1.281 156 S CA -1.272 56.767 58.200 -0.268 0.000 1.045 156 S CB 0.837 63.948 63.200 -0.148 0.000 0.962 156 S HN 0.505 nan 8.310 nan 0.000 0.503 157 P HA -0.123 nan 4.420 nan 0.000 0.218 157 P C 0.835 178.140 177.300 0.009 0.000 1.146 157 P CA 1.224 64.274 63.100 -0.082 0.000 0.813 157 P CB 0.046 31.708 31.700 -0.063 0.000 0.778 158 E N -0.981 119.206 120.200 -0.021 0.000 2.072 158 E HA -0.094 4.252 4.350 -0.005 0.000 0.190 158 E C 1.992 178.632 176.600 0.067 0.000 0.982 158 E CA 0.882 57.291 56.400 0.015 0.000 0.803 158 E CB -1.037 28.651 29.700 -0.020 0.000 0.755 158 E HN 0.032 nan 8.360 nan 0.000 0.453 159 V N 1.008 120.938 119.914 0.027 0.000 2.453 159 V HA -0.206 3.910 4.120 -0.005 0.000 0.247 159 V C 2.206 178.333 176.094 0.056 0.000 1.048 159 V CA 1.612 63.933 62.300 0.035 0.000 1.049 159 V CB -0.769 31.056 31.823 0.004 0.000 0.672 159 V HN 0.336 nan 8.190 nan 0.000 0.457 160 A N -0.740 122.112 122.820 0.053 0.000 1.908 160 A HA -0.298 4.019 4.320 -0.005 0.000 0.218 160 A C 2.166 179.814 177.584 0.107 0.000 1.181 160 A CA 2.197 54.277 52.037 0.070 0.000 0.627 160 A CB -0.831 18.207 19.000 0.064 0.000 0.818 160 A HN 0.627 nan 8.150 nan 0.000 0.445 161 Y N 0.634 120.947 120.300 0.023 0.000 2.224 161 Y HA -0.203 4.344 4.550 -0.006 0.000 0.289 161 Y C 2.312 178.226 175.900 0.023 0.000 1.146 161 Y CA 2.190 60.308 58.100 0.031 0.000 1.182 161 Y CB -0.190 38.285 38.460 0.026 0.000 0.983 161 Y HN 0.491 nan 8.280 nan 0.000 0.524 162 E N -0.333 119.967 120.200 0.166 0.000 2.058 162 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 162 E C 2.269 178.871 176.600 0.003 0.000 0.997 162 E CA 1.524 57.977 56.400 0.088 0.000 0.801 162 E CB -0.131 29.619 29.700 0.083 0.000 0.746 162 E HN 0.477 nan 8.360 nan 0.000 0.450 163 R N 0.225 120.728 120.500 0.006 0.000 2.092 163 R HA -0.073 4.264 4.340 -0.005 0.000 0.231 163 R C 2.419 178.697 176.300 -0.037 0.000 1.119 163 R CA 0.955 57.053 56.100 -0.004 0.000 0.970 163 R CB -0.347 29.965 30.300 0.020 0.000 0.864 163 R HN 0.234 nan 8.270 nan 0.000 0.440 164 I N 0.666 121.190 120.570 -0.077 0.000 2.286 164 I HA -0.252 3.915 4.170 -0.005 0.000 0.248 164 I C 2.527 178.543 176.117 -0.168 0.000 1.115 164 I CA 1.136 62.365 61.300 -0.118 0.000 1.392 164 I CB -0.185 37.718 38.000 -0.162 0.000 1.065 164 I HN 0.065 nan 8.210 nan 0.000 0.418 165 R N 0.612 120.976 120.500 -0.226 0.000 2.075 165 R HA -0.135 4.202 4.340 -0.005 0.000 0.232 165 R C 2.162 178.410 176.300 -0.086 0.000 1.126 165 R CA 1.300 57.292 56.100 -0.180 0.000 0.963 165 R CB -0.610 29.595 30.300 -0.158 0.000 0.858 165 R HN 0.544 nan 8.270 nan 0.000 0.435 166 Q N -0.133 119.633 119.800 -0.057 0.000 2.123 166 Q HA -0.091 4.246 4.340 -0.005 0.000 0.199 166 Q C 2.201 178.184 176.000 -0.028 0.000 0.966 166 Q CA 0.958 56.743 55.803 -0.030 0.000 0.845 166 Q CB -0.105 28.625 28.738 -0.014 0.000 0.907 166 Q HN 0.252 nan 8.270 nan 0.000 0.439 167 R N 0.572 121.052 120.500 -0.032 0.000 2.075 167 R HA -0.056 4.281 4.340 -0.005 0.000 0.232 167 R C 0.639 176.920 176.300 -0.032 0.000 1.126 167 R CA 1.065 57.150 56.100 -0.025 0.000 0.963 167 R CB -0.107 30.183 30.300 -0.016 0.000 0.858 167 R HN 0.166 nan 8.270 nan 0.000 0.435 168 A N 1.011 123.801 122.820 -0.049 0.000 2.800 168 A HA -0.205 4.112 4.320 -0.005 0.000 0.292 168 A C -0.490 177.067 177.584 -0.045 0.000 1.474 168 A CA 0.907 52.912 52.037 -0.054 0.000 0.744 168 A CB -1.855 17.120 19.000 -0.042 0.000 1.044 168 A HN 0.504 nan 8.150 nan 0.000 0.489 169 R N 0.547 121.021 120.500 -0.044 0.000 2.421 169 R HA 0.226 4.563 4.340 -0.005 0.000 0.305 169 R C 1.850 178.118 176.300 -0.053 0.000 1.039 169 R CA 0.452 56.533 56.100 -0.032 0.000 1.003 169 R CB 0.416 30.711 30.300 -0.009 0.000 0.959 169 R HN 0.946 nan 8.270 nan 0.000 0.427 170 S N 2.530 118.205 115.700 -0.042 0.000 2.400 170 S HA -0.213 4.253 4.470 -0.005 0.000 0.232 170 S C 1.155 175.713 174.600 -0.071 0.000 1.025 170 S CA 1.299 59.468 58.200 -0.052 0.000 0.993 170 S CB -0.039 63.139 63.200 -0.037 0.000 0.808 170 S HN 0.629 nan 8.310 nan 0.000 0.478 171 E N 1.598 121.765 120.200 -0.055 0.000 2.150 171 E HA -0.022 4.324 4.350 -0.005 0.000 0.193 171 E C 1.703 178.137 176.600 -0.276 0.000 0.985 171 E CA 1.180 57.546 56.400 -0.058 0.000 0.814 171 E CB -0.186 29.559 29.700 0.076 0.000 0.752 171 E HN 0.729 nan 8.360 nan 0.000 0.466 172 E N 0.109 120.151 120.200 -0.263 0.000 2.444 172 E HA 0.026 4.372 4.350 -0.005 0.000 0.191 172 E C 1.109 177.531 176.600 -0.296 0.000 1.041 172 E CA 0.256 56.417 56.400 -0.397 0.000 0.883 172 E CB 0.331 29.918 29.700 -0.189 0.000 1.024 172 E HN 0.200 nan 8.360 nan 0.000 0.470 173 S N -0.836 114.731 115.700 -0.223 0.000 2.515 173 S HA -0.090 4.377 4.470 -0.005 0.000 0.231 173 S C 1.655 176.182 174.600 -0.122 0.000 0.987 173 S CA 0.257 58.368 58.200 -0.148 0.000 0.936 173 S CB -0.056 63.084 63.200 -0.099 0.000 0.766 173 S HN 0.291 nan 8.310 nan 0.000 0.528 174 C N 1.496 120.695 119.300 -0.169 0.000 3.038 174 C HA 0.460 4.917 4.460 -0.005 0.000 0.279 174 C C 0.651 175.589 174.990 -0.088 0.000 1.276 174 C CA -0.699 58.257 59.018 -0.103 0.000 1.697 174 C CB -0.836 26.846 27.740 -0.096 0.000 2.032 174 C HN 0.399 nan 8.230 nan 0.000 0.636 175 V N 5.035 124.868 119.914 -0.135 0.000 2.450 175 V HA 0.143 4.260 4.120 -0.005 0.000 0.281 175 V C -1.585 174.623 176.094 0.190 0.000 1.019 175 V CA -0.294 61.992 62.300 -0.023 0.000 1.062 175 V CB -0.023 31.790 31.823 -0.017 0.000 0.979 175 V HN 0.363 nan 8.190 nan 0.000 0.477 176 P HA 0.241 nan 4.420 nan 0.000 0.278 176 P C 0.889 178.355 177.300 0.278 0.000 1.258 176 P CA -0.604 62.632 63.100 0.227 0.000 0.811 176 P CB 1.507 33.288 31.700 0.135 0.000 1.063 177 L N 0.589 121.880 121.223 0.112 0.000 2.141 177 L HA -0.140 4.197 4.340 -0.005 0.000 0.209 177 L C 2.525 179.458 176.870 0.104 0.000 1.094 177 L CA 1.618 56.490 54.840 0.053 0.000 0.763 177 L CB -0.329 41.621 42.059 -0.182 0.000 0.908 177 L HN 0.411 nan 8.230 nan 0.000 0.437 178 K N -1.296 119.169 120.400 0.109 0.000 2.063 178 K HA -0.279 4.038 4.320 -0.005 0.000 0.208 178 K C 2.092 178.805 176.600 0.188 0.000 1.048 178 K CA 1.924 58.285 56.287 0.122 0.000 0.928 178 K CB -0.305 32.261 32.500 0.111 0.000 0.713 178 K HN 0.229 nan 8.250 nan 0.000 0.442 179 Y N 1.321 121.684 120.300 0.104 0.000 2.165 179 Y HA -0.195 4.352 4.550 -0.006 0.000 0.286 179 Y C 1.652 177.634 175.900 0.136 0.000 1.155 179 Y CA 1.481 59.658 58.100 0.128 0.000 1.164 179 Y CB -0.167 38.392 38.460 0.165 0.000 0.978 179 Y HN -0.010 nan 8.280 nan 0.000 0.513 180 L N -0.551 120.761 121.223 0.149 0.000 2.156 180 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 180 L C 2.413 179.324 176.870 0.069 0.000 1.095 180 L CA 1.158 56.043 54.840 0.075 0.000 0.770 180 L CB -0.552 41.611 42.059 0.172 0.000 0.914 180 L HN 0.222 nan 8.230 nan 0.000 0.439 181 Q N 0.070 119.921 119.800 0.085 0.000 2.079 181 Q HA -0.220 4.117 4.340 -0.005 0.000 0.200 181 Q C 2.105 178.169 176.000 0.106 0.000 0.974 181 Q CA 1.539 57.404 55.803 0.103 0.000 0.840 181 Q CB 0.008 28.794 28.738 0.080 0.000 0.898 181 Q HN 0.506 nan 8.270 nan 0.000 0.430 182 E N 0.362 120.591 120.200 0.048 0.000 2.077 182 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 182 E C 1.940 178.520 176.600 -0.034 0.000 0.989 182 E CA 0.930 57.336 56.400 0.009 0.000 0.800 182 E CB -0.016 29.683 29.700 -0.001 0.000 0.746 182 E HN 0.280 nan 8.360 nan 0.000 0.452 183 L N -0.034 121.124 121.223 -0.108 0.000 2.109 183 L HA -0.166 4.171 4.340 -0.005 0.000 0.207 183 L C 2.551 179.504 176.870 0.138 0.000 1.086 183 L CA 1.155 55.927 54.840 -0.113 0.000 0.760 183 L CB -0.381 41.502 42.059 -0.293 0.000 0.910 183 L HN 0.223 nan 8.230 nan 0.000 0.437 184 H N 0.068 119.163 119.070 0.042 0.000 2.321 184 H HA -0.182 4.371 4.556 -0.005 0.000 0.300 184 H C 2.182 177.590 175.328 0.133 0.000 1.087 184 H CA 1.705 57.807 56.048 0.089 0.000 1.319 184 H CB 0.154 29.948 29.762 0.052 0.000 1.379 184 H HN 0.084 nan 8.280 nan 0.000 0.501 185 E N 0.335 120.504 120.200 -0.052 0.000 2.153 185 E HA -0.106 4.240 4.350 -0.005 0.000 0.194 185 E C 2.486 179.057 176.600 -0.049 0.000 0.988 185 E CA 0.775 57.122 56.400 -0.089 0.000 0.811 185 E CB -0.217 29.500 29.700 0.028 0.000 0.746 185 E HN 0.537 nan 8.360 nan 0.000 0.466 186 L N -0.524 120.692 121.223 -0.013 0.000 2.156 186 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 186 L C 2.234 179.098 176.870 -0.011 0.000 1.095 186 L CA 0.914 55.742 54.840 -0.021 0.000 0.770 186 L CB -0.252 41.766 42.059 -0.069 0.000 0.914 186 L HN 0.163 nan 8.230 nan 0.000 0.439 187 H N -0.563 118.476 119.070 -0.053 0.000 2.387 187 H HA -0.128 4.425 4.556 -0.005 0.000 0.299 187 H C 2.232 177.386 175.328 -0.290 0.000 1.090 187 H CA 1.281 57.282 56.048 -0.078 0.000 1.332 187 H CB 0.222 29.957 29.762 -0.046 0.000 1.386 187 H HN 0.205 nan 8.280 nan 0.000 0.516 188 E N 0.486 120.588 120.200 -0.163 0.000 2.047 188 E HA -0.147 4.200 4.350 -0.005 0.000 0.191 188 E C 1.739 178.165 176.600 -0.290 0.000 0.987 188 E CA 1.013 57.232 56.400 -0.303 0.000 0.799 188 E CB -0.193 29.289 29.700 -0.363 0.000 0.752 188 E HN 0.548 nan 8.360 nan 0.000 0.449 189 D N -0.050 120.301 120.400 -0.081 0.000 2.133 189 D HA -0.177 4.460 4.640 -0.005 0.000 0.195 189 D C 1.685 177.998 176.300 0.022 0.000 0.997 189 D CA 0.929 54.951 54.000 0.037 0.000 0.840 189 D CB -0.357 40.474 40.800 0.051 0.000 0.947 189 D HN 0.290 nan 8.370 nan 0.000 0.452 190 W N 0.840 122.007 121.300 -0.222 0.000 2.481 190 W HA 0.102 4.760 4.660 -0.004 0.000 0.293 190 W C 1.682 178.046 176.519 -0.258 0.000 1.201 190 W CA 0.645 57.833 57.345 -0.262 0.000 1.328 190 W CB -0.421 28.880 29.460 -0.264 0.000 1.112 190 W HN -0.108 nan 8.180 nan 0.000 0.546 191 L N -0.340 120.541 121.223 -0.570 0.000 2.515 191 L HA 0.150 4.487 4.340 -0.005 0.000 0.223 191 L C 1.934 178.558 176.870 -0.410 0.000 1.079 191 L CA 0.397 54.776 54.840 -0.768 0.000 0.857 191 L CB -0.010 41.403 42.059 -1.077 0.000 1.050 191 L HN -0.074 nan 8.230 nan 0.000 0.476 192 I N -1.952 118.426 120.570 -0.319 0.000 3.570 192 I HA -0.008 4.159 4.170 -0.005 0.000 0.270 192 I C 1.987 178.041 176.117 -0.104 0.000 1.162 192 I CA 0.094 61.263 61.300 -0.217 0.000 1.413 192 I CB 0.119 37.959 38.000 -0.267 0.000 1.437 192 I HN 0.118 nan 8.210 nan 0.000 0.457 193 H N 0.887 119.915 119.070 -0.070 0.000 2.548 193 H HA 0.099 4.652 4.556 -0.006 0.000 0.268 193 H C 0.247 175.540 175.328 -0.060 0.000 0.975 193 H CA 0.227 56.244 56.048 -0.052 0.000 1.195 193 H CB -0.152 29.586 29.762 -0.039 0.000 1.397 193 H HN 0.178 nan 8.280 nan 0.000 0.572 194 Q N 0.050 119.860 119.800 0.016 0.000 2.439 194 Q HA -0.213 4.124 4.340 -0.005 0.000 0.325 194 Q C 1.026 177.017 176.000 -0.015 0.000 1.372 194 Q CA 0.289 56.076 55.803 -0.027 0.000 0.909 194 Q CB -1.166 27.548 28.738 -0.039 0.000 1.167 194 Q HN 0.393 nan 8.270 nan 0.000 0.418 195 R N -0.488 120.009 120.500 -0.005 0.000 2.300 195 R HA 0.146 4.483 4.340 -0.005 0.000 0.199 195 R C 0.046 176.301 176.300 -0.076 0.000 0.920 195 R CA 0.377 56.464 56.100 -0.022 0.000 1.046 195 R CB 0.550 30.852 30.300 0.004 0.000 0.984 195 R HN 0.091 nan 8.270 nan 0.000 0.493 196 R N 0.538 120.960 120.500 -0.131 0.000 2.740 196 R HA 0.338 4.675 4.340 -0.005 0.000 0.282 196 R C -2.709 173.422 176.300 -0.282 0.000 0.969 196 R CA -2.301 53.604 56.100 -0.324 0.000 0.918 196 R CB 1.060 30.958 30.300 -0.671 0.000 1.175 196 R HN -0.166 nan 8.270 nan 0.000 0.464 197 P HA 0.162 nan 4.420 nan 0.000 0.274 197 P C -0.795 176.436 177.300 -0.114 0.000 1.291 197 P CA -0.003 63.015 63.100 -0.135 0.000 0.815 197 P CB 0.685 32.358 31.700 -0.046 0.000 0.897 198 Q N 1.618 121.368 119.800 -0.083 0.000 2.313 198 Q HA 0.230 4.567 4.340 -0.005 0.000 0.255 198 Q C -1.144 174.789 176.000 -0.112 0.000 0.944 198 Q CA -0.225 55.526 55.803 -0.087 0.000 0.881 198 Q CB 2.113 30.864 28.738 0.022 0.000 1.375 198 Q HN 0.219 nan 8.270 nan 0.000 0.422 199 S N 1.755 117.382 115.700 -0.122 0.000 2.921 199 S HA 0.461 4.928 4.470 -0.005 0.000 0.244 199 S C -0.407 174.121 174.600 -0.120 0.000 1.291 199 S CA -0.375 57.766 58.200 -0.099 0.000 1.010 199 S CB 0.071 63.232 63.200 -0.065 0.000 1.255 199 S HN 0.553 nan 8.310 nan 0.000 0.492 200 C N 3.114 122.335 119.300 -0.133 0.000 3.170 200 C HA 0.462 4.918 4.460 -0.005 0.000 0.319 200 C C -1.435 173.486 174.990 -0.115 0.000 1.260 200 C CA -1.041 57.897 59.018 -0.133 0.000 1.374 200 C CB 1.392 29.026 27.740 -0.177 0.000 1.739 200 C HN 0.604 nan 8.230 nan 0.000 0.479 201 K N 3.037 123.388 120.400 -0.082 0.000 2.276 201 K HA 0.516 4.832 4.320 -0.005 0.000 0.283 201 K C -0.804 175.756 176.600 -0.066 0.000 1.044 201 K CA -0.188 56.066 56.287 -0.054 0.000 0.944 201 K CB 1.197 33.696 32.500 -0.003 0.000 1.012 201 K HN 0.485 nan 8.250 nan 0.000 0.472 202 V N 4.297 124.166 119.914 -0.075 0.000 2.448 202 V HA 0.263 4.380 4.120 -0.005 0.000 0.295 202 V C -0.580 175.497 176.094 -0.027 0.000 1.025 202 V CA -1.025 61.225 62.300 -0.084 0.000 0.859 202 V CB 1.573 33.299 31.823 -0.162 0.000 0.988 202 V HN 0.561 nan 8.190 nan 0.000 0.431 203 L N 6.789 128.013 121.223 0.001 0.000 2.280 203 L HA 0.609 4.946 4.340 -0.005 0.000 0.287 203 L C -0.285 176.596 176.870 0.019 0.000 1.023 203 L CA 0.083 54.934 54.840 0.018 0.000 0.819 203 L CB 1.520 43.603 42.059 0.040 0.000 1.212 203 L HN 0.477 nan 8.230 nan 0.000 0.420 204 V N 6.141 126.062 119.914 0.010 0.000 2.546 204 V HA 0.392 4.508 4.120 -0.005 0.000 0.284 204 V C -0.010 176.046 176.094 -0.062 0.000 1.050 204 V CA -0.385 61.903 62.300 -0.020 0.000 0.981 204 V CB 1.286 33.101 31.823 -0.012 0.000 0.990 204 V HN 0.601 nan 8.190 nan 0.000 0.474 205 L N 3.097 124.241 121.223 -0.131 0.000 2.408 205 L HA 0.482 4.818 4.340 -0.005 0.000 0.268 205 L C -0.490 176.294 176.870 -0.142 0.000 0.986 205 L CA -0.371 54.405 54.840 -0.108 0.000 0.820 205 L CB 2.128 44.125 42.059 -0.103 0.000 1.303 205 L HN 0.678 nan 8.230 nan 0.000 0.411 206 D N 2.887 123.236 120.400 -0.085 0.000 2.402 206 D HA 0.319 4.956 4.640 -0.005 0.000 0.235 206 D C 0.393 176.660 176.300 -0.055 0.000 1.226 206 D CA 0.122 54.075 54.000 -0.078 0.000 0.918 206 D CB 1.298 42.070 40.800 -0.045 0.000 1.043 206 D HN 0.546 nan 8.370 nan 0.000 0.506 207 A N 3.905 126.679 122.820 -0.076 0.000 2.476 207 A HA 0.093 4.410 4.320 -0.005 0.000 0.263 207 A C 0.755 178.330 177.584 -0.015 0.000 1.342 207 A CA -0.331 51.685 52.037 -0.035 0.000 0.926 207 A CB 0.112 19.082 19.000 -0.051 0.000 1.019 207 A HN 0.487 nan 8.150 nan 0.000 0.515 208 D N 0.197 120.585 120.400 -0.020 0.000 2.370 208 D HA 0.302 4.939 4.640 -0.005 0.000 0.230 208 D C 0.295 176.598 176.300 0.005 0.000 1.143 208 D CA 0.050 54.044 54.000 -0.010 0.000 0.834 208 D CB -0.045 40.743 40.800 -0.020 0.000 0.944 208 D HN 0.343 nan 8.370 nan 0.000 0.504 209 L N 0.000 121.233 121.223 0.016 0.000 2.949 209 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 209 L CA 0.000 54.855 54.840 0.024 0.000 0.813 209 L CB 0.000 42.076 42.059 0.028 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502