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 2e2g_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVCTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.671 174.600 0.118 0.000 1.055 4 S CA 0.000 58.264 58.200 0.107 0.000 1.107 4 S CB 0.000 63.218 63.200 0.030 0.000 0.593 5 I N 2.748 123.390 120.570 0.120 0.000 2.813 5 I HA 0.486 4.653 4.170 -0.005 0.000 0.287 5 I C -2.269 173.919 176.117 0.120 0.000 1.196 5 I CA -1.267 60.119 61.300 0.143 0.000 1.421 5 I CB -0.317 37.777 38.000 0.157 0.000 1.365 5 I HN 0.323 nan 8.210 nan 0.000 0.591 6 P HA 0.251 nan 4.420 nan 0.000 0.270 6 P C -0.801 176.579 177.300 0.133 0.000 1.223 6 P CA -0.199 62.950 63.100 0.081 0.000 0.785 6 P CB 0.517 32.219 31.700 0.002 0.000 0.923 7 L N 1.807 123.080 121.223 0.084 0.000 2.334 7 L HA 0.397 4.734 4.340 -0.005 0.000 0.275 7 L C 0.663 177.584 176.870 0.085 0.000 1.036 7 L CA -1.115 53.775 54.840 0.083 0.000 0.807 7 L CB 0.744 42.832 42.059 0.048 0.000 1.231 7 L HN 0.293 nan 8.230 nan 0.000 0.438 8 I N 2.273 122.894 120.570 0.086 0.000 2.919 8 I HA -0.153 4.015 4.170 -0.005 0.000 0.303 8 I C 1.408 177.549 176.117 0.040 0.000 1.221 8 I CA 1.570 62.910 61.300 0.067 0.000 1.444 8 I CB 0.133 38.167 38.000 0.056 0.000 1.331 8 I HN 0.991 nan 8.210 nan 0.000 0.572 9 G N 4.172 112.987 108.800 0.025 0.000 2.284 9 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.247 9 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.247 9 G C 0.257 175.162 174.900 0.009 0.000 1.012 9 G CA -0.093 45.012 45.100 0.009 0.000 0.618 9 G HN 0.640 nan 8.290 nan 0.000 0.521 10 E N 0.472 120.684 120.200 0.021 0.000 2.392 10 E HA 0.474 4.821 4.350 -0.005 0.000 0.259 10 E C 0.742 177.354 176.600 0.020 0.000 1.108 10 E CA -0.645 55.765 56.400 0.016 0.000 0.916 10 E CB 0.584 30.293 29.700 0.015 0.000 0.989 10 E HN 0.371 nan 8.360 nan 0.000 0.432 11 R N 1.414 121.923 120.500 0.016 0.000 2.594 11 R HA 0.081 4.418 4.340 -0.005 0.000 0.272 11 R C -0.636 175.702 176.300 0.062 0.000 1.074 11 R CA -0.331 55.794 56.100 0.041 0.000 1.105 11 R CB 0.352 30.673 30.300 0.034 0.000 1.008 11 R HN 0.398 nan 8.270 nan 0.000 0.472 12 F N 5.995 125.927 119.950 -0.029 0.000 2.578 12 F HA 0.154 4.677 4.527 -0.005 0.000 0.381 12 F C -1.716 174.077 175.800 -0.012 0.000 1.069 12 F CA -1.506 56.477 58.000 -0.029 0.000 1.231 12 F CB 0.475 39.491 39.000 0.025 0.000 1.086 12 F HN 0.501 nan 8.300 nan 0.000 0.564 13 P HA -0.074 nan 4.420 nan 0.000 0.262 13 P C -0.986 176.256 177.300 -0.096 0.000 1.182 13 P CA 0.191 63.104 63.100 -0.312 0.000 0.761 13 P CB 0.429 31.867 31.700 -0.437 0.000 0.795 14 E N 4.077 124.278 120.200 0.001 0.000 2.415 14 E HA 0.248 4.595 4.350 -0.005 0.000 0.260 14 E C -0.119 176.498 176.600 0.029 0.000 1.016 14 E CA 0.534 56.967 56.400 0.055 0.000 0.924 14 E CB -0.206 29.515 29.700 0.034 0.000 0.961 14 E HN 0.338 nan 8.360 nan 0.000 0.459 15 M N 1.381 121.018 119.600 0.062 0.000 2.694 15 M HA 0.470 4.947 4.480 -0.005 0.000 0.276 15 M C -1.233 175.089 176.300 0.036 0.000 1.167 15 M CA -0.886 54.436 55.300 0.036 0.000 0.849 15 M CB 1.776 34.395 32.600 0.030 0.000 1.705 15 M HN 0.095 nan 8.290 nan 0.000 0.504 16 E N 1.732 121.939 120.200 0.011 0.000 2.202 16 E HA 0.713 5.060 4.350 -0.005 0.000 0.272 16 E C -1.057 175.536 176.600 -0.011 0.000 0.951 16 E CA -0.868 55.528 56.400 -0.008 0.000 0.813 16 E CB 3.151 32.843 29.700 -0.014 0.000 1.151 16 E HN 0.649 nan 8.360 nan 0.000 0.398 17 V N -0.784 119.110 119.914 -0.032 0.000 2.925 17 V HA 0.535 4.652 4.120 -0.005 0.000 0.311 17 V C -0.325 175.737 176.094 -0.053 0.000 1.104 17 V CA -0.794 61.487 62.300 -0.032 0.000 0.954 17 V CB 1.876 33.682 31.823 -0.027 0.000 1.022 17 V HN 0.536 nan 8.190 nan 0.000 0.427 18 T N 3.815 118.343 114.554 -0.042 0.000 2.771 18 T HA 0.641 4.988 4.350 -0.005 0.000 0.291 18 T C 0.356 175.026 174.700 -0.051 0.000 0.954 18 T CA 0.274 62.341 62.100 -0.055 0.000 1.045 18 T CB 0.860 69.692 68.868 -0.060 0.000 0.917 18 T HN 1.251 nan 8.240 nan 0.000 0.484 19 T N -1.146 113.368 114.554 -0.066 0.000 2.910 19 T HA 0.392 4.739 4.350 -0.005 0.000 0.287 19 T C 0.608 175.279 174.700 -0.048 0.000 1.050 19 T CA -0.917 61.147 62.100 -0.060 0.000 1.011 19 T CB 1.370 70.161 68.868 -0.128 0.000 1.195 19 T HN 0.445 nan 8.240 nan 0.000 0.540 20 D N -1.271 119.108 120.400 -0.035 0.000 2.352 20 D HA -0.041 4.597 4.640 -0.005 0.000 0.232 20 D C 0.912 177.283 176.300 0.118 0.000 1.055 20 D CA 0.602 54.605 54.000 0.004 0.000 0.891 20 D CB -0.605 40.221 40.800 0.042 0.000 0.897 20 D HN 0.861 nan 8.370 nan 0.000 0.529 21 H N -1.047 117.992 119.070 -0.052 0.000 2.874 21 H HA 0.442 4.995 4.556 -0.005 0.000 0.264 21 H C 1.046 176.332 175.328 -0.070 0.000 1.007 21 H CA -0.230 55.784 56.048 -0.057 0.000 1.207 21 H CB 1.238 30.966 29.762 -0.057 0.000 1.487 21 H HN 0.293 nan 8.280 nan 0.000 0.505 22 G N 0.511 109.326 108.800 0.025 0.000 2.334 22 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.315 22 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.315 22 G C -1.409 173.449 174.900 -0.072 0.000 1.284 22 G CA -0.745 44.340 45.100 -0.026 0.000 0.985 22 G HN 0.033 nan 8.290 nan 0.000 0.504 23 V N 1.395 121.265 119.914 -0.073 0.000 2.530 23 V HA 0.624 4.741 4.120 -0.005 0.000 0.282 23 V C 0.968 176.980 176.094 -0.136 0.000 1.048 23 V CA 0.206 62.454 62.300 -0.087 0.000 0.997 23 V CB 0.750 32.540 31.823 -0.055 0.000 0.987 23 V HN 1.110 nan 8.190 nan 0.000 0.477 24 I N 1.404 121.868 120.570 -0.175 0.000 2.865 24 I HA 0.667 4.834 4.170 -0.005 0.000 0.302 24 I C -0.804 175.223 176.117 -0.149 0.000 1.140 24 I CA -1.136 60.013 61.300 -0.252 0.000 1.021 24 I CB 2.363 40.020 38.000 -0.572 0.000 1.233 24 I HN 0.464 nan 8.210 nan 0.000 0.427 25 K N 5.235 125.573 120.400 -0.104 0.000 2.211 25 K HA 0.623 4.940 4.320 -0.005 0.000 0.275 25 K C -1.281 175.290 176.600 -0.048 0.000 1.024 25 K CA -0.591 55.669 56.287 -0.044 0.000 0.887 25 K CB 1.374 33.867 32.500 -0.012 0.000 1.084 25 K HN 0.592 nan 8.250 nan 0.000 0.463 26 L N 6.248 127.474 121.223 0.006 0.000 2.317 26 L HA 0.402 4.740 4.340 -0.005 0.000 0.281 26 L C -1.698 175.298 176.870 0.210 0.000 1.024 26 L CA -2.022 52.840 54.840 0.037 0.000 0.810 26 L CB 1.838 43.942 42.059 0.076 0.000 1.240 26 L HN 0.584 nan 8.230 nan 0.000 0.427 27 P HA 0.089 nan 4.420 nan 0.000 0.262 27 P C 0.193 177.570 177.300 0.129 0.000 1.304 27 P CA 0.036 63.263 63.100 0.211 0.000 0.859 27 P CB 0.362 32.303 31.700 0.401 0.000 1.310 28 D N -0.369 120.072 120.400 0.068 0.000 2.133 28 D HA -0.220 4.417 4.640 -0.005 0.000 0.195 28 D C 1.826 178.098 176.300 -0.046 0.000 0.997 28 D CA 1.391 55.405 54.000 0.023 0.000 0.840 28 D CB -1.059 39.748 40.800 0.012 0.000 0.947 28 D HN 0.323 nan 8.370 nan 0.000 0.452 29 H N -1.248 117.674 119.070 -0.247 0.000 2.422 29 H HA -0.159 4.394 4.556 -0.004 0.000 0.298 29 H C 1.379 176.403 175.328 -0.507 0.000 1.098 29 H CA 1.687 57.474 56.048 -0.435 0.000 1.315 29 H CB -0.073 29.294 29.762 -0.658 0.000 1.382 29 H HN 0.304 nan 8.280 nan 0.000 0.523 30 Y N -1.790 118.460 120.300 -0.084 0.000 2.301 30 Y HA -0.021 4.526 4.550 -0.005 0.000 0.295 30 Y C 2.678 178.586 175.900 0.014 0.000 1.126 30 Y CA 0.599 58.676 58.100 -0.039 0.000 1.154 30 Y CB -0.286 38.184 38.460 0.017 0.000 1.075 30 Y HN -0.019 nan 8.280 nan 0.000 0.534 31 V N -0.526 119.488 119.914 0.168 0.000 2.313 31 V HA -0.377 3.740 4.120 -0.005 0.000 0.253 31 V C 2.304 178.421 176.094 0.038 0.000 1.070 31 V CA 2.378 64.735 62.300 0.095 0.000 1.057 31 V CB -0.837 31.027 31.823 0.069 0.000 0.653 31 V HN 0.353 nan 8.190 nan 0.000 0.450 32 S N -1.385 114.305 115.700 -0.016 0.000 2.474 32 S HA -0.146 4.322 4.470 -0.005 0.000 0.235 32 S C 1.712 176.281 174.600 -0.052 0.000 0.997 32 S CA 1.064 59.234 58.200 -0.049 0.000 0.949 32 S CB -0.168 62.966 63.200 -0.110 0.000 0.766 32 S HN 0.746 nan 8.310 nan 0.000 0.517 33 Q N -0.538 119.237 119.800 -0.042 0.000 2.247 33 Q HA 0.295 4.632 4.340 -0.005 0.000 0.211 33 Q C 0.974 177.008 176.000 0.056 0.000 0.861 33 Q CA 0.204 56.000 55.803 -0.013 0.000 0.949 33 Q CB 0.748 29.465 28.738 -0.035 0.000 1.115 33 Q HN 0.456 nan 8.270 nan 0.000 0.507 34 G N 2.200 111.046 108.800 0.077 0.000 2.273 34 G HA2 -0.252 3.706 3.960 -0.005 0.000 0.280 34 G HA3 -0.252 3.706 3.960 -0.005 0.000 0.280 34 G C -0.240 174.773 174.900 0.189 0.000 1.047 34 G CA 0.254 45.422 45.100 0.114 0.000 0.869 34 G HN 0.024 nan 8.290 nan 0.000 0.502 35 K N -1.008 119.533 120.400 0.234 0.000 2.164 35 K HA 0.458 4.775 4.320 -0.005 0.000 0.258 35 K C 0.091 176.930 176.600 0.397 0.000 0.951 35 K CA -0.796 55.684 56.287 0.320 0.000 0.844 35 K CB 1.233 33.930 32.500 0.328 0.000 1.099 35 K HN 0.166 nan 8.250 nan 0.000 0.435 36 W N 2.580 123.936 121.300 0.093 0.000 2.086 36 W HA 0.312 4.969 4.660 -0.005 0.000 0.355 36 W C 0.428 176.963 176.519 0.026 0.000 1.313 36 W CA -0.075 57.289 57.345 0.032 0.000 1.358 36 W CB 0.155 29.604 29.460 -0.019 0.000 1.166 36 W HN 0.467 nan 8.180 nan 0.000 0.630 37 F N -1.346 118.593 119.950 -0.018 0.000 2.619 37 F HA 0.696 5.220 4.527 -0.005 0.000 0.308 37 F C -1.548 174.125 175.800 -0.212 0.000 1.097 37 F CA -1.690 56.115 58.000 -0.325 0.000 0.953 37 F CB 0.586 39.033 39.000 -0.922 0.000 1.287 37 F HN -0.052 nan 8.300 nan 0.000 0.446 38 V N 4.226 124.072 119.914 -0.114 0.000 2.328 38 V HA 0.356 4.473 4.120 -0.005 0.000 0.278 38 V C -0.293 175.763 176.094 -0.065 0.000 1.021 38 V CA -0.570 61.670 62.300 -0.101 0.000 0.838 38 V CB 1.190 32.939 31.823 -0.122 0.000 0.999 38 V HN 0.856 nan 8.190 nan 0.000 0.447 39 L N 7.234 128.462 121.223 0.008 0.000 2.265 39 L HA 0.653 4.990 4.340 -0.005 0.000 0.288 39 L C -0.812 176.074 176.870 0.027 0.000 1.058 39 L CA -0.263 54.545 54.840 -0.052 0.000 0.809 39 L CB 0.524 42.659 42.059 0.126 0.000 1.179 39 L HN 0.683 nan 8.230 nan 0.000 0.429 40 F N 2.101 121.973 119.950 -0.130 0.000 2.529 40 F HA 0.757 5.281 4.527 -0.005 0.000 0.320 40 F C -0.222 175.538 175.800 -0.066 0.000 1.118 40 F CA -0.804 57.130 58.000 -0.110 0.000 0.915 40 F CB 1.215 40.100 39.000 -0.191 0.000 1.161 40 F HN 0.350 nan 8.300 nan 0.000 0.445 41 S N 1.740 117.422 115.700 -0.030 0.000 2.621 41 S HA 0.685 5.152 4.470 -0.005 0.000 0.302 41 S C -1.347 172.990 174.600 -0.439 0.000 1.093 41 S CA -0.745 57.401 58.200 -0.089 0.000 1.017 41 S CB 1.596 64.845 63.200 0.082 0.000 1.077 41 S HN 0.790 nan 8.310 nan 0.000 0.517 42 H N 0.418 119.623 119.070 0.226 0.000 2.894 42 H HA 0.352 4.905 4.556 -0.005 0.000 0.367 42 H C -2.307 173.115 175.328 0.157 0.000 1.144 42 H CA -1.651 54.519 56.048 0.204 0.000 1.180 42 H CB 2.173 32.080 29.762 0.240 0.000 1.758 42 H HN 0.412 nan 8.280 nan 0.000 0.541 43 P HA 0.089 nan 4.420 nan 0.000 0.225 43 P C -0.030 177.346 177.300 0.126 0.000 1.156 43 P CA 0.659 63.861 63.100 0.171 0.000 0.787 43 P CB 1.167 32.980 31.700 0.187 0.000 0.802 44 A N -0.792 122.078 122.820 0.083 0.000 2.597 44 A HA 0.460 4.777 4.320 -0.005 0.000 0.292 44 A C -1.514 175.866 177.584 -0.340 0.000 1.057 44 A CA -0.668 51.342 52.037 -0.044 0.000 0.674 44 A CB 0.336 19.307 19.000 -0.049 0.000 1.278 44 A HN -0.202 nan 8.150 nan 0.000 0.416 45 D N -0.129 119.973 120.400 -0.498 0.000 2.357 45 D HA 0.517 5.155 4.640 -0.005 0.000 0.242 45 D C 0.194 175.720 176.300 -1.290 0.000 1.153 45 D CA 0.556 53.695 54.000 -1.435 0.000 0.918 45 D CB -0.173 40.154 40.800 -0.789 0.000 1.181 45 D HN 0.560 nan 8.370 nan 0.000 0.435 46 F N -1.466 117.240 119.950 -2.073 0.000 3.074 46 F HA -0.237 4.287 4.527 -0.004 0.000 0.287 46 F C 0.393 175.805 175.800 -0.645 0.000 0.932 46 F CA 0.500 57.834 58.000 -1.110 0.000 0.995 46 F CB -2.148 36.410 39.000 -0.736 0.000 0.966 46 F HN 0.179 nan 8.300 nan 0.000 0.721 47 T N -2.111 112.164 114.554 -0.465 0.000 2.807 47 T HA 0.500 4.847 4.350 -0.005 0.000 0.279 47 T C -1.248 173.399 174.700 -0.089 0.000 0.993 47 T CA -1.813 60.161 62.100 -0.210 0.000 0.970 47 T CB 2.730 71.498 68.868 -0.166 0.000 0.950 47 T HN -0.144 nan 8.240 nan 0.000 0.441 48 P HA -0.071 nan 4.420 nan 0.000 0.215 48 P C 1.704 179.016 177.300 0.020 0.000 1.157 48 P CA 0.539 63.632 63.100 -0.012 0.000 0.859 48 P CB -0.058 31.631 31.700 -0.017 0.000 0.786 49 V N 0.589 120.516 119.914 0.021 0.000 2.287 49 V HA -0.267 3.851 4.120 -0.005 0.000 0.248 49 V C 2.939 179.068 176.094 0.059 0.000 1.053 49 V CA 2.250 64.578 62.300 0.046 0.000 1.027 49 V CB -1.534 30.323 31.823 0.058 0.000 0.646 49 V HN 0.172 nan 8.190 nan 0.000 0.447 50 C N -0.678 118.646 119.300 0.040 0.000 2.429 50 C HA -0.142 4.315 4.460 -0.005 0.000 0.277 50 C C 2.943 177.772 174.990 -0.268 0.000 1.262 50 C CA 1.455 60.410 59.018 -0.106 0.000 1.733 50 C CB -1.347 26.258 27.740 -0.225 0.000 2.010 50 C HN 0.625 nan 8.230 nan 0.000 0.483 51 T N 1.257 115.774 114.554 -0.063 0.000 2.684 51 T HA -0.219 4.128 4.350 -0.005 0.000 0.267 51 T C 1.994 176.725 174.700 0.051 0.000 1.036 51 T CA 2.535 64.618 62.100 -0.029 0.000 1.148 51 T CB -0.716 68.243 68.868 0.151 0.000 0.863 51 T HN 0.830 nan 8.240 nan 0.000 0.436 52 T N 0.935 115.534 114.554 0.075 0.000 2.833 52 T HA -0.111 4.236 4.350 -0.005 0.000 0.269 52 T C 1.707 176.467 174.700 0.100 0.000 1.054 52 T CA 1.431 63.586 62.100 0.091 0.000 1.135 52 T CB -0.414 68.494 68.868 0.066 0.000 0.869 52 T HN 0.515 nan 8.240 nan 0.000 0.466 53 E N -0.052 120.225 120.200 0.127 0.000 2.152 53 E HA 0.033 4.381 4.350 -0.005 0.000 0.192 53 E C 1.759 178.600 176.600 0.401 0.000 0.983 53 E CA 0.741 57.255 56.400 0.189 0.000 0.818 53 E CB -0.204 29.665 29.700 0.282 0.000 0.758 53 E HN 0.451 nan 8.360 nan 0.000 0.467 54 F N 0.401 120.431 119.950 0.133 0.000 2.163 54 F HA -0.122 4.402 4.527 -0.005 0.000 0.297 54 F C 2.230 178.151 175.800 0.201 0.000 1.094 54 F CA 0.439 58.569 58.000 0.216 0.000 1.290 54 F CB -0.718 38.251 39.000 -0.052 0.000 1.017 54 F HN -0.134 nan 8.300 nan 0.000 0.483 55 V N -1.256 118.836 119.914 0.298 0.000 2.427 55 V HA -0.260 3.857 4.120 -0.005 0.000 0.248 55 V C 2.582 178.771 176.094 0.158 0.000 1.051 55 V CA 1.930 64.342 62.300 0.186 0.000 1.048 55 V CB -0.746 31.164 31.823 0.145 0.000 0.666 55 V HN 0.379 nan 8.190 nan 0.000 0.456 56 S N -0.677 115.092 115.700 0.114 0.000 2.348 56 S HA -0.180 4.287 4.470 -0.005 0.000 0.221 56 S C 1.897 176.498 174.600 0.002 0.000 1.033 56 S CA 1.705 59.907 58.200 0.003 0.000 1.010 56 S CB -0.425 62.708 63.200 -0.112 0.000 0.891 56 S HN 0.509 nan 8.310 nan 0.000 0.442 57 F N 1.917 121.875 119.950 0.013 0.000 2.065 57 F HA -0.146 4.378 4.527 -0.005 0.000 0.298 57 F C 2.738 178.671 175.800 0.222 0.000 1.112 57 F CA 1.221 59.217 58.000 -0.008 0.000 1.212 57 F CB -0.779 37.985 39.000 -0.393 0.000 0.975 57 F HN 0.305 nan 8.300 nan 0.000 0.476 58 A N -0.001 123.124 122.820 0.509 0.000 1.927 58 A HA -0.269 4.048 4.320 -0.005 0.000 0.220 58 A C 2.162 179.912 177.584 0.277 0.000 1.185 58 A CA 2.044 54.308 52.037 0.378 0.000 0.639 58 A CB -0.800 18.313 19.000 0.188 0.000 0.820 58 A HN 0.366 nan 8.150 nan 0.000 0.451 59 R N -1.263 119.360 120.500 0.205 0.000 2.189 59 R HA 0.019 4.356 4.340 -0.005 0.000 0.223 59 R C 1.167 177.565 176.300 0.164 0.000 1.092 59 R CA 1.079 57.268 56.100 0.148 0.000 0.989 59 R CB -0.056 30.299 30.300 0.091 0.000 0.876 59 R HN 0.425 nan 8.270 nan 0.000 0.457 60 R N -0.919 119.711 120.500 0.216 0.000 2.609 60 R HA 0.047 4.384 4.340 -0.005 0.000 0.326 60 R C 0.542 177.053 176.300 0.351 0.000 1.090 60 R CA -0.195 56.009 56.100 0.173 0.000 1.072 60 R CB 0.281 30.620 30.300 0.066 0.000 1.330 60 R HN 0.208 nan 8.270 nan 0.000 0.572 61 Y N 1.153 121.621 120.300 0.281 0.000 2.220 61 Y HA -0.143 4.405 4.550 -0.004 0.000 0.291 61 Y C 2.138 178.190 175.900 0.252 0.000 1.129 61 Y CA 1.595 59.896 58.100 0.336 0.000 1.161 61 Y CB 0.307 38.926 38.460 0.266 0.000 0.997 61 Y HN -0.006 nan 8.280 nan 0.000 0.522 62 E N 0.606 120.900 120.200 0.157 0.000 2.204 62 E HA -0.179 4.169 4.350 -0.005 0.000 0.195 62 E C 1.546 178.133 176.600 -0.023 0.000 0.990 62 E CA 1.669 58.089 56.400 0.032 0.000 0.821 62 E CB -0.372 29.390 29.700 0.102 0.000 0.750 62 E HN 0.531 nan 8.360 nan 0.000 0.477 63 D N -1.006 119.369 120.400 -0.041 0.000 2.149 63 D HA -0.112 4.525 4.640 -0.005 0.000 0.201 63 D C 1.523 177.662 176.300 -0.267 0.000 0.972 63 D CA 0.769 54.670 54.000 -0.164 0.000 0.835 63 D CB -0.227 40.411 40.800 -0.269 0.000 0.966 63 D HN 0.297 nan 8.370 nan 0.000 0.476 64 F N 0.966 120.834 119.950 -0.136 0.000 2.293 64 F HA -0.051 4.473 4.527 -0.004 0.000 0.297 64 F C 2.592 178.287 175.800 -0.175 0.000 1.089 64 F CA 0.413 58.318 58.000 -0.158 0.000 1.377 64 F CB -0.024 38.895 39.000 -0.135 0.000 1.051 64 F HN -0.199 nan 8.300 nan 0.000 0.511 65 Q N 0.597 120.360 119.800 -0.061 0.000 2.050 65 Q HA -0.205 4.133 4.340 -0.005 0.000 0.202 65 Q C 2.368 178.342 176.000 -0.042 0.000 0.980 65 Q CA 1.555 57.291 55.803 -0.112 0.000 0.840 65 Q CB -0.648 27.957 28.738 -0.221 0.000 0.898 65 Q HN 0.458 nan 8.270 nan 0.000 0.424 66 R N 0.435 120.910 120.500 -0.043 0.000 2.096 66 R HA -0.077 4.261 4.340 -0.005 0.000 0.235 66 R C 1.982 178.264 176.300 -0.031 0.000 1.127 66 R CA 1.023 57.108 56.100 -0.025 0.000 0.968 66 R CB -0.361 29.928 30.300 -0.018 0.000 0.861 66 R HN 0.215 nan 8.270 nan 0.000 0.440 67 L N 0.751 121.942 121.223 -0.054 0.000 2.622 67 L HA 0.106 4.443 4.340 -0.005 0.000 0.233 67 L C 0.932 177.752 176.870 -0.083 0.000 1.156 67 L CA 0.712 55.499 54.840 -0.088 0.000 0.866 67 L CB -0.254 41.718 42.059 -0.145 0.000 0.980 67 L HN 0.700 nan 8.230 nan 0.000 0.448 68 G N 0.624 109.412 108.800 -0.020 0.000 2.246 68 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.273 68 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.273 68 G C -0.149 174.794 174.900 0.072 0.000 1.055 68 G CA 0.115 45.233 45.100 0.030 0.000 0.851 68 G HN 0.146 nan 8.290 nan 0.000 0.500 69 V N 0.683 120.639 119.914 0.071 0.000 2.444 69 V HA 0.431 4.548 4.120 -0.005 0.000 0.294 69 V C -0.325 175.805 176.094 0.060 0.000 1.022 69 V CA -1.171 61.198 62.300 0.115 0.000 0.850 69 V CB 1.810 33.735 31.823 0.169 0.000 0.992 69 V HN 0.268 nan 8.190 nan 0.000 0.426 70 D N 4.159 124.579 120.400 0.033 0.000 2.304 70 D HA 0.525 5.162 4.640 -0.005 0.000 0.247 70 D C -0.277 175.879 176.300 -0.241 0.000 1.089 70 D CA -0.013 53.945 54.000 -0.070 0.000 0.910 70 D CB 1.861 42.659 40.800 -0.004 0.000 1.199 70 D HN 0.301 nan 8.370 nan 0.000 0.426 71 L N 2.017 123.092 121.223 -0.247 0.000 2.329 71 L HA 0.592 4.930 4.340 -0.005 0.000 0.279 71 L C -0.138 176.460 176.870 -0.454 0.000 1.014 71 L CA -0.801 53.776 54.840 -0.438 0.000 0.814 71 L CB 1.780 43.452 42.059 -0.644 0.000 1.257 71 L HN 0.227 nan 8.230 nan 0.000 0.424 72 I N 1.432 121.601 120.570 -0.669 0.000 2.586 72 I HA 0.523 4.690 4.170 -0.005 0.000 0.288 72 I C -0.010 175.365 176.117 -1.238 0.000 1.147 72 I CA -0.237 60.657 61.300 -0.677 0.000 1.047 72 I CB 1.806 39.577 38.000 -0.381 0.000 1.244 72 I HN 0.623 nan 8.210 nan 0.000 0.429 73 G N 6.843 114.948 108.800 -1.159 0.000 2.537 73 G HA2 0.537 4.495 3.960 -0.005 0.000 0.273 73 G HA3 0.537 4.495 3.960 -0.005 0.000 0.273 73 G C -1.307 173.372 174.900 -0.368 0.000 1.189 73 G CA -0.416 44.059 45.100 -1.043 0.000 0.881 73 G HN 0.469 nan 8.290 nan 0.000 0.535 74 L N 0.165 121.332 121.223 -0.094 0.000 2.431 74 L HA 0.824 5.161 4.340 -0.005 0.000 0.266 74 L C -0.779 176.227 176.870 0.227 0.000 0.978 74 L CA -0.902 53.974 54.840 0.060 0.000 0.822 74 L CB 1.473 43.563 42.059 0.053 0.000 1.310 74 L HN 0.616 nan 8.230 nan 0.000 0.409 75 S N 3.068 118.921 115.700 0.255 0.000 2.546 75 S HA 0.720 5.187 4.470 -0.005 0.000 0.274 75 S C -1.249 173.535 174.600 0.308 0.000 1.121 75 S CA -0.438 57.956 58.200 0.322 0.000 0.887 75 S CB 1.760 65.173 63.200 0.355 0.000 1.094 75 S HN 0.484 nan 8.310 nan 0.000 0.474 76 V N 4.744 124.792 119.914 0.222 0.000 2.276 76 V HA 0.503 4.620 4.120 -0.005 0.000 0.249 76 V C -0.292 175.884 176.094 0.137 0.000 1.160 76 V CA 0.064 62.457 62.300 0.155 0.000 1.042 76 V CB -0.429 31.456 31.823 0.104 0.000 1.224 76 V HN 0.796 nan 8.190 nan 0.000 0.496 77 D N 0.947 121.426 120.400 0.132 0.000 2.807 77 D HA 0.206 4.843 4.640 -0.005 0.000 0.279 77 D C -0.417 175.801 176.300 -0.136 0.000 1.247 77 D CA -0.288 53.746 54.000 0.057 0.000 0.749 77 D CB 2.166 43.050 40.800 0.139 0.000 1.264 77 D HN 0.490 nan 8.370 nan 0.000 0.421 78 S N -0.871 114.738 115.700 -0.152 0.000 2.645 78 S HA 0.257 4.724 4.470 -0.005 0.000 0.266 78 S C 1.260 175.523 174.600 -0.561 0.000 1.258 78 S CA -0.444 57.613 58.200 -0.239 0.000 0.990 78 S CB 1.399 64.613 63.200 0.023 0.000 0.967 78 S HN 0.312 nan 8.310 nan 0.000 0.556 79 V N 0.841 120.414 119.914 -0.569 0.000 2.427 79 V HA -0.081 4.036 4.120 -0.005 0.000 0.248 79 V C 1.800 177.653 176.094 -0.402 0.000 1.051 79 V CA 1.784 63.747 62.300 -0.563 0.000 1.048 79 V CB -1.193 30.298 31.823 -0.552 0.000 0.666 79 V HN 0.825 nan 8.190 nan 0.000 0.456 80 F N 0.858 120.799 119.950 -0.015 0.000 2.095 80 F HA -0.159 4.366 4.527 -0.003 0.000 0.298 80 F C 2.729 178.600 175.800 0.118 0.000 1.104 80 F CA 1.713 59.746 58.000 0.056 0.000 1.232 80 F CB -1.228 37.798 39.000 0.044 0.000 0.987 80 F HN 0.105 nan 8.300 nan 0.000 0.475 81 S N -0.878 114.974 115.700 0.253 0.000 2.383 81 S HA -0.214 4.253 4.470 -0.005 0.000 0.229 81 S C 1.724 176.554 174.600 0.384 0.000 1.030 81 S CA 1.402 59.788 58.200 0.309 0.000 1.002 81 S CB -0.572 62.779 63.200 0.252 0.000 0.829 81 S HN 0.386 nan 8.310 nan 0.000 0.467 82 H N 1.475 120.668 119.070 0.205 0.000 2.319 82 H HA 0.027 4.581 4.556 -0.004 0.000 0.299 82 H C 2.101 177.549 175.328 0.200 0.000 1.092 82 H CA 1.064 57.252 56.048 0.235 0.000 1.302 82 H CB -0.724 29.117 29.762 0.133 0.000 1.373 82 H HN 0.373 nan 8.280 nan 0.000 0.497 83 I N 0.486 121.230 120.570 0.290 0.000 2.252 83 I HA -0.220 3.947 4.170 -0.005 0.000 0.245 83 I C 2.184 178.459 176.117 0.263 0.000 1.102 83 I CA 1.031 62.461 61.300 0.216 0.000 1.385 83 I CB -0.158 37.949 38.000 0.178 0.000 1.064 83 I HN 0.109 nan 8.210 nan 0.000 0.414 84 K N -0.015 120.591 120.400 0.343 0.000 2.097 84 K HA -0.219 4.098 4.320 -0.005 0.000 0.206 84 K C 1.784 178.725 176.600 0.568 0.000 1.049 84 K CA 1.181 57.734 56.287 0.445 0.000 0.933 84 K CB -0.569 32.234 32.500 0.505 0.000 0.717 84 K HN 0.416 nan 8.250 nan 0.000 0.442 85 W N 2.816 124.167 121.300 0.084 0.000 2.354 85 W HA -0.134 4.524 4.660 -0.003 0.000 0.315 85 W C 1.786 178.305 176.519 -0.001 0.000 1.206 85 W CA 1.252 58.374 57.345 -0.372 0.000 1.290 85 W CB -0.473 28.581 29.460 -0.677 0.000 1.152 85 W HN -0.008 nan 8.180 nan 0.000 0.489 86 K N -0.004 120.437 120.400 0.069 0.000 2.020 86 K HA -0.245 4.072 4.320 -0.005 0.000 0.212 86 K C 1.898 178.566 176.600 0.113 0.000 1.050 86 K CA 2.256 58.534 56.287 -0.016 0.000 0.929 86 K CB -0.570 31.895 32.500 -0.059 0.000 0.714 86 K HN 0.233 nan 8.250 nan 0.000 0.443 87 E N -0.230 120.086 120.200 0.193 0.000 2.097 87 E HA -0.255 4.092 4.350 -0.005 0.000 0.196 87 E C 1.808 178.586 176.600 0.298 0.000 1.000 87 E CA 1.554 58.080 56.400 0.210 0.000 0.804 87 E CB -0.220 29.620 29.700 0.233 0.000 0.740 87 E HN 0.466 nan 8.360 nan 0.000 0.454 88 W N 1.430 122.896 121.300 0.277 0.000 2.379 88 W HA -0.126 4.532 4.660 -0.004 0.000 0.307 88 W C 1.917 178.644 176.519 0.347 0.000 1.200 88 W CA 1.183 58.771 57.345 0.404 0.000 1.297 88 W CB -0.130 29.627 29.460 0.495 0.000 1.140 88 W HN -0.092 nan 8.180 nan 0.000 0.507 89 I N 0.763 121.703 120.570 0.617 0.000 2.163 89 I HA -0.335 3.832 4.170 -0.005 0.000 0.243 89 I C 2.441 178.594 176.117 0.060 0.000 1.085 89 I CA 2.163 63.662 61.300 0.332 0.000 1.347 89 I CB -0.849 37.281 38.000 0.217 0.000 1.044 89 I HN 0.147 nan 8.210 nan 0.000 0.408 90 E N 1.335 121.555 120.200 0.034 0.000 2.106 90 E HA -0.267 4.081 4.350 -0.005 0.000 0.192 90 E C 2.389 178.939 176.600 -0.083 0.000 0.984 90 E CA 1.093 57.477 56.400 -0.027 0.000 0.806 90 E CB -0.031 29.654 29.700 -0.026 0.000 0.750 90 E HN 0.316 nan 8.360 nan 0.000 0.458 91 R N -0.826 119.601 120.500 -0.123 0.000 2.075 91 R HA -0.083 4.254 4.340 -0.005 0.000 0.226 91 R C 1.930 177.945 176.300 -0.476 0.000 1.114 91 R CA 1.509 57.436 56.100 -0.289 0.000 0.972 91 R CB -0.049 30.052 30.300 -0.331 0.000 0.869 91 R HN 0.386 nan 8.270 nan 0.000 0.437 92 H N -1.211 117.558 119.070 -0.502 0.000 2.582 92 H HA 0.138 4.691 4.556 -0.005 0.000 0.269 92 H C 1.499 176.632 175.328 -0.326 0.000 0.962 92 H CA 0.771 56.464 56.048 -0.591 0.000 1.230 92 H CB 0.754 29.723 29.762 -1.322 0.000 1.445 92 H HN 0.224 nan 8.280 nan 0.000 0.528 93 I N -0.800 119.704 120.570 -0.111 0.000 4.187 93 I HA 0.121 4.288 4.170 -0.005 0.000 0.326 93 I C 1.520 177.628 176.117 -0.015 0.000 1.302 93 I CA 0.505 61.808 61.300 0.006 0.000 1.196 93 I CB 0.935 38.996 38.000 0.102 0.000 1.095 93 I HN 0.238 nan 8.210 nan 0.000 0.411 94 G N 1.721 110.488 108.800 -0.055 0.000 2.148 94 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.254 94 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.254 94 G C 0.210 175.094 174.900 -0.025 0.000 0.981 94 G CA 0.246 45.317 45.100 -0.049 0.000 0.670 94 G HN 0.186 nan 8.290 nan 0.000 0.528 95 V N 0.638 120.547 119.914 -0.009 0.000 2.398 95 V HA 0.526 4.643 4.120 -0.005 0.000 0.286 95 V C 0.822 176.897 176.094 -0.031 0.000 1.026 95 V CA -0.941 61.356 62.300 -0.004 0.000 0.868 95 V CB 1.635 33.475 31.823 0.029 0.000 0.982 95 V HN 0.424 nan 8.190 nan 0.000 0.443 96 R N 4.574 125.040 120.500 -0.057 0.000 2.298 96 R HA 0.335 4.672 4.340 -0.005 0.000 0.310 96 R C -0.627 175.565 176.300 -0.181 0.000 1.068 96 R CA -0.661 55.377 56.100 -0.104 0.000 0.957 96 R CB 0.475 30.712 30.300 -0.103 0.000 1.003 96 R HN 0.548 nan 8.270 nan 0.000 0.454 97 I N 8.878 129.293 120.570 -0.259 0.000 2.329 97 I HA 0.135 4.302 4.170 -0.005 0.000 0.295 97 I C -1.514 174.233 176.117 -0.617 0.000 1.109 97 I CA -2.791 58.195 61.300 -0.525 0.000 1.297 97 I CB 0.783 38.408 38.000 -0.624 0.000 1.433 97 I HN 0.591 nan 8.210 nan 0.000 0.509 98 P HA 0.037 nan 4.420 nan 0.000 0.240 98 P C -0.029 177.128 177.300 -0.238 0.000 1.190 98 P CA 0.550 63.373 63.100 -0.461 0.000 0.781 98 P CB 0.099 31.347 31.700 -0.753 0.000 0.931 99 F N -1.063 118.806 119.950 -0.135 0.000 2.497 99 F HA 0.823 5.347 4.527 -0.005 0.000 0.331 99 F C -2.789 172.777 175.800 -0.389 0.000 1.060 99 F CA -3.932 54.011 58.000 -0.095 0.000 0.989 99 F CB -0.945 38.003 39.000 -0.088 0.000 1.245 99 F HN -0.376 nan 8.300 nan 0.000 0.486 100 P HA 0.398 nan 4.420 nan 0.000 0.274 100 P C -0.815 176.313 177.300 -0.287 0.000 1.237 100 P CA -0.192 62.542 63.100 -0.609 0.000 0.793 100 P CB 0.995 32.452 31.700 -0.406 0.000 0.977 101 I N 1.279 121.681 120.570 -0.280 0.000 2.545 101 I HA 0.376 4.544 4.170 -0.005 0.000 0.292 101 I C 0.161 176.243 176.117 -0.058 0.000 1.040 101 I CA -0.994 60.180 61.300 -0.209 0.000 1.068 101 I CB 1.637 39.453 38.000 -0.307 0.000 1.251 101 I HN 0.128 nan 8.210 nan 0.000 0.424 102 I N 4.634 125.187 120.570 -0.028 0.000 2.529 102 I HA 0.292 4.459 4.170 -0.005 0.000 0.284 102 I C 0.660 176.931 176.117 0.257 0.000 1.082 102 I CA -0.029 61.306 61.300 0.058 0.000 1.406 102 I CB 1.151 39.162 38.000 0.018 0.000 1.405 102 I HN 0.635 nan 8.210 nan 0.000 0.548 103 A N 4.403 127.326 122.820 0.172 0.000 2.269 103 A HA 0.305 4.622 4.320 -0.005 0.000 0.302 103 A C -0.235 177.385 177.584 0.060 0.000 1.266 103 A CA -0.255 51.830 52.037 0.079 0.000 0.894 103 A CB 0.079 18.986 19.000 -0.156 0.000 1.147 103 A HN 0.721 nan 8.150 nan 0.000 0.537 104 D N 3.320 123.781 120.400 0.101 0.000 2.943 104 D HA 0.295 4.932 4.640 -0.005 0.000 0.347 104 D C -2.445 173.886 176.300 0.053 0.000 1.305 104 D CA -1.492 52.550 54.000 0.071 0.000 0.870 104 D CB 0.785 41.642 40.800 0.095 0.000 1.081 104 D HN 0.317 nan 8.370 nan 0.000 0.492 105 P HA 0.107 nan 4.420 nan 0.000 0.277 105 P C 0.163 177.478 177.300 0.024 0.000 1.240 105 P CA 0.152 63.267 63.100 0.024 0.000 0.798 105 P CB 1.409 33.116 31.700 0.011 0.000 0.979 106 Q N 0.653 120.468 119.800 0.024 0.000 2.411 106 Q HA -0.230 4.107 4.340 -0.005 0.000 0.149 106 Q C 1.051 177.067 176.000 0.025 0.000 0.722 106 Q CA 1.415 57.231 55.803 0.022 0.000 1.279 106 Q CB -2.362 26.387 28.738 0.018 0.000 1.189 106 Q HN 0.935 nan 8.270 nan 0.000 1.014 107 G N -0.339 108.481 108.800 0.034 0.000 2.160 107 G HA2 -0.368 3.590 3.960 -0.005 0.000 0.251 107 G HA3 -0.368 3.590 3.960 -0.005 0.000 0.251 107 G C 0.495 175.416 174.900 0.034 0.000 1.008 107 G CA 1.284 46.408 45.100 0.039 0.000 0.724 107 G HN 0.396 nan 8.290 nan 0.000 0.514 108 T N -0.356 114.215 114.554 0.028 0.000 2.788 108 T HA -0.080 4.267 4.350 -0.005 0.000 0.268 108 T C 2.533 177.244 174.700 0.018 0.000 1.044 108 T CA 1.739 63.851 62.100 0.020 0.000 1.139 108 T CB -0.043 68.833 68.868 0.014 0.000 0.867 108 T HN 0.337 nan 8.240 nan 0.000 0.454 109 V N 1.515 121.445 119.914 0.026 0.000 2.331 109 V HA -0.004 4.114 4.120 -0.005 0.000 0.242 109 V C 2.941 179.052 176.094 0.028 0.000 1.034 109 V CA 1.264 63.578 62.300 0.023 0.000 1.027 109 V CB -1.347 30.501 31.823 0.041 0.000 0.667 109 V HN 0.488 nan 8.190 nan 0.000 0.457 110 A N 0.128 122.980 122.820 0.054 0.000 1.915 110 A HA -0.365 3.953 4.320 -0.005 0.000 0.220 110 A C 2.374 179.987 177.584 0.048 0.000 1.198 110 A CA 2.718 54.797 52.037 0.069 0.000 0.647 110 A CB -0.681 18.364 19.000 0.074 0.000 0.825 110 A HN 0.480 nan 8.150 nan 0.000 0.456 111 R N -1.439 119.083 120.500 0.037 0.000 2.073 111 R HA -0.148 4.190 4.340 -0.005 0.000 0.234 111 R C 2.475 178.796 176.300 0.034 0.000 1.134 111 R CA 1.630 57.755 56.100 0.040 0.000 0.952 111 R CB -0.212 30.113 30.300 0.041 0.000 0.850 111 R HN 0.478 nan 8.270 nan 0.000 0.433 112 R N 0.799 121.301 120.500 0.004 0.000 2.105 112 R HA -0.085 4.252 4.340 -0.005 0.000 0.239 112 R C 1.679 177.942 176.300 -0.062 0.000 1.135 112 R CA 1.498 57.579 56.100 -0.032 0.000 0.967 112 R CB -0.451 29.814 30.300 -0.059 0.000 0.861 112 R HN 0.260 nan 8.270 nan 0.000 0.442 113 L N -0.685 120.503 121.223 -0.057 0.000 2.599 113 L HA 0.236 4.573 4.340 -0.005 0.000 0.230 113 L C 1.051 177.980 176.870 0.098 0.000 1.141 113 L CA 0.467 55.276 54.840 -0.051 0.000 0.877 113 L CB -0.126 41.891 42.059 -0.070 0.000 1.009 113 L HN 0.593 nan 8.230 nan 0.000 0.447 114 G N 0.584 109.429 108.800 0.074 0.000 2.160 114 G HA2 -0.291 3.667 3.960 -0.005 0.000 0.251 114 G HA3 -0.291 3.667 3.960 -0.005 0.000 0.251 114 G C 0.652 175.508 174.900 -0.074 0.000 1.008 114 G CA 0.338 45.477 45.100 0.065 0.000 0.724 114 G HN 0.394 nan 8.290 nan 0.000 0.514 115 L N -1.143 120.086 121.223 0.009 0.000 2.591 115 L HA 0.485 4.822 4.340 -0.005 0.000 0.228 115 L C 1.018 177.826 176.870 -0.104 0.000 1.133 115 L CA 0.271 55.118 54.840 0.012 0.000 0.880 115 L CB 0.261 42.415 42.059 0.158 0.000 1.033 115 L HN 0.286 nan 8.230 nan 0.000 0.450 116 L N -0.037 121.068 121.223 -0.196 0.000 2.676 116 L HA 0.377 4.714 4.340 -0.005 0.000 0.262 116 L C -1.001 175.813 176.870 -0.093 0.000 0.965 116 L CA -0.329 54.439 54.840 -0.120 0.000 0.920 116 L CB 1.704 43.755 42.059 -0.013 0.000 1.260 116 L HN 0.169 nan 8.230 nan 0.000 0.422 122 T N -1.140 113.347 114.554 -0.111 0.000 10.235 122 T HA -0.400 3.947 4.350 -0.005 0.000 0.395 122 T C 1.181 175.920 174.700 0.064 0.000 1.613 122 T CA 2.937 65.021 62.100 -0.026 0.000 2.565 122 T CB -2.191 66.685 68.868 0.014 0.000 2.818 122 T HN 1.214 nan 8.240 nan 0.000 1.101 123 H N 1.645 120.735 119.070 0.034 0.000 2.456 123 H HA 0.052 4.605 4.556 -0.004 0.000 0.296 123 H C 2.766 178.123 175.328 0.049 0.000 1.079 123 H CA 2.103 58.176 56.048 0.041 0.000 1.322 123 H CB -0.945 28.837 29.762 0.032 0.000 1.388 123 H HN 0.930 nan 8.280 nan 0.000 0.538 124 T N -1.551 113.087 114.554 0.140 0.000 3.051 124 T HA 0.003 4.350 4.350 -0.005 0.000 0.269 124 T C 1.094 175.854 174.700 0.100 0.000 1.127 124 T CA 0.158 62.311 62.100 0.087 0.000 1.107 124 T CB -0.596 68.277 68.868 0.008 0.000 0.898 124 T HN -0.048 nan 8.240 nan 0.000 0.517 125 V N 2.885 122.866 119.914 0.112 0.000 2.287 125 V HA 0.381 4.498 4.120 -0.005 0.000 0.246 125 V C 0.488 176.655 176.094 0.122 0.000 1.165 125 V CA -0.118 62.252 62.300 0.117 0.000 1.088 125 V CB -1.033 30.856 31.823 0.111 0.000 1.242 125 V HN 0.382 nan 8.190 nan 0.000 0.497 126 R N 1.879 122.463 120.500 0.140 0.000 2.906 126 R HA 0.796 5.134 4.340 -0.005 0.000 0.258 126 R C -0.185 176.163 176.300 0.079 0.000 1.156 126 R CA -0.444 55.719 56.100 0.104 0.000 0.996 126 R CB 2.390 32.779 30.300 0.148 0.000 1.259 126 R HN 0.703 nan 8.270 nan 0.000 0.462 127 G N 0.524 109.283 108.800 -0.068 0.000 3.400 127 G HA2 -0.052 3.905 3.960 -0.005 0.000 0.679 127 G HA3 -0.052 3.905 3.960 -0.005 0.000 0.679 127 G C -1.357 173.342 174.900 -0.335 0.000 1.239 127 G CA -0.889 43.949 45.100 -0.435 0.000 1.049 127 G HN 0.287 nan 8.290 nan 0.000 0.539 128 V N 2.801 122.432 119.914 -0.471 0.000 2.427 128 V HA 0.764 4.882 4.120 -0.005 0.000 0.286 128 V C -0.078 175.739 176.094 -0.461 0.000 1.034 128 V CA -0.542 61.623 62.300 -0.225 0.000 0.893 128 V CB 1.383 33.166 31.823 -0.067 0.000 0.982 128 V HN 0.572 nan 8.190 nan 0.000 0.452 129 F N 4.498 124.425 119.950 -0.038 0.000 2.467 129 F HA 0.600 5.124 4.527 -0.005 0.000 0.336 129 F C 0.180 175.919 175.800 -0.101 0.000 1.123 129 F CA -0.529 57.454 58.000 -0.029 0.000 0.964 129 F CB 1.526 40.577 39.000 0.085 0.000 1.136 129 F HN 0.232 nan 8.300 nan 0.000 0.447 130 I N 4.698 125.311 120.570 0.072 0.000 2.330 130 I HA 0.420 4.588 4.170 -0.005 0.000 0.289 130 I C -0.949 175.112 176.117 -0.094 0.000 1.001 130 I CA -0.791 60.518 61.300 0.014 0.000 1.193 130 I CB 1.383 39.455 38.000 0.119 0.000 1.345 130 I HN 0.195 nan 8.210 nan 0.000 0.461 131 V N 5.560 125.253 119.914 -0.368 0.000 2.487 131 V HA 0.208 4.325 4.120 -0.005 0.000 0.298 131 V C -0.250 175.416 176.094 -0.712 0.000 1.028 131 V CA -0.757 61.175 62.300 -0.613 0.000 0.860 131 V CB 1.980 33.050 31.823 -1.255 0.000 0.991 131 V HN 0.794 nan 8.190 nan 0.000 0.427 132 D N 4.448 124.245 120.400 -1.005 0.000 2.414 132 D HA 0.330 4.967 4.640 -0.005 0.000 0.259 132 D C 1.142 176.860 176.300 -0.970 0.000 1.269 132 D CA 0.017 52.883 54.000 -1.889 0.000 1.028 132 D CB 1.120 40.773 40.800 -1.912 0.000 1.093 132 D HN 0.487 nan 8.370 nan 0.000 0.545 133 A N -0.658 121.636 122.820 -0.875 0.000 2.209 133 A HA -0.042 4.275 4.320 -0.005 0.000 0.212 133 A C 1.882 179.394 177.584 -0.121 0.000 1.158 133 A CA 0.586 52.489 52.037 -0.225 0.000 0.742 133 A CB -0.536 18.479 19.000 0.025 0.000 0.790 133 A HN 0.496 nan 8.150 nan 0.000 0.472 134 R N -1.460 118.927 120.500 -0.189 0.000 2.317 134 R HA 0.272 4.610 4.340 -0.005 0.000 0.208 134 R C 1.165 177.422 176.300 -0.072 0.000 0.914 134 R CA 0.616 56.657 56.100 -0.098 0.000 1.060 134 R CB 0.168 30.409 30.300 -0.099 0.000 1.015 134 R HN 0.584 nan 8.270 nan 0.000 0.498 135 G N 0.491 109.226 108.800 -0.108 0.000 2.132 135 G HA2 -0.224 3.734 3.960 -0.005 0.000 0.234 135 G HA3 -0.224 3.734 3.960 -0.005 0.000 0.234 135 G C -0.125 174.761 174.900 -0.023 0.000 0.989 135 G CA -0.151 44.946 45.100 -0.004 0.000 0.676 135 G HN 0.118 nan 8.290 nan 0.000 0.522 136 V N 1.648 121.483 119.914 -0.133 0.000 2.394 136 V HA 0.490 4.607 4.120 -0.005 0.000 0.282 136 V C 1.160 177.178 176.094 -0.126 0.000 1.031 136 V CA -0.840 61.403 62.300 -0.096 0.000 0.881 136 V CB 1.570 33.329 31.823 -0.106 0.000 0.982 136 V HN 0.327 nan 8.190 nan 0.000 0.451 137 I N 6.223 126.788 120.570 -0.009 0.000 2.668 137 I HA 0.115 4.282 4.170 -0.005 0.000 0.285 137 I C 1.289 177.408 176.117 0.004 0.000 1.168 137 I CA 0.217 61.540 61.300 0.038 0.000 1.424 137 I CB 0.374 38.479 38.000 0.175 0.000 1.377 137 I HN 0.616 nan 8.210 nan 0.000 0.560 138 R N 3.303 123.799 120.500 -0.005 0.000 2.316 138 R HA 0.313 4.650 4.340 -0.005 0.000 0.201 138 R C -0.161 176.176 176.300 0.062 0.000 0.888 138 R CA 0.313 56.424 56.100 0.018 0.000 1.041 138 R CB 0.588 30.908 30.300 0.033 0.000 1.115 138 R HN 0.586 nan 8.270 nan 0.000 0.559 139 T N 0.731 115.325 114.554 0.067 0.000 2.977 139 T HA 0.532 4.879 4.350 -0.005 0.000 0.345 139 T C -1.114 173.588 174.700 0.003 0.000 1.562 139 T CA -0.568 61.562 62.100 0.049 0.000 1.090 139 T CB 2.362 71.268 68.868 0.063 0.000 1.383 139 T HN -0.116 nan 8.240 nan 0.000 0.484 140 M N 2.861 122.430 119.600 -0.052 0.000 2.324 140 M HA 0.565 5.042 4.480 -0.005 0.000 0.288 140 M C -1.632 174.512 176.300 -0.260 0.000 1.097 140 M CA -0.589 54.556 55.300 -0.258 0.000 0.928 140 M CB 2.213 34.684 32.600 -0.214 0.000 1.648 140 M HN 0.308 nan 8.290 nan 0.000 0.460 141 L N 2.658 123.611 121.223 -0.450 0.000 2.365 141 L HA 0.610 4.947 4.340 -0.005 0.000 0.273 141 L C -1.552 174.962 176.870 -0.594 0.000 1.000 141 L CA -0.771 53.912 54.840 -0.261 0.000 0.819 141 L CB 1.540 43.618 42.059 0.031 0.000 1.284 141 L HN 0.593 nan 8.230 nan 0.000 0.418 142 Y N 1.773 122.060 120.300 -0.021 0.000 2.555 142 Y HA 0.435 4.982 4.550 -0.005 0.000 0.326 142 Y C -0.728 175.145 175.900 -0.046 0.000 0.984 142 Y CA -0.592 57.502 58.100 -0.011 0.000 1.298 142 Y CB 0.711 39.136 38.460 -0.058 0.000 1.094 142 Y HN 0.317 nan 8.280 nan 0.000 0.500 143 Y N 4.798 125.130 120.300 0.053 0.000 2.334 143 Y HA 0.437 4.984 4.550 -0.005 0.000 0.328 143 Y C -1.942 173.999 175.900 0.069 0.000 1.130 143 Y CA -2.334 55.797 58.100 0.052 0.000 1.163 143 Y CB 1.138 39.614 38.460 0.027 0.000 1.207 143 Y HN 0.362 nan 8.280 nan 0.000 0.471 144 P HA 0.131 nan 4.420 nan 0.000 0.282 144 P C 0.558 177.944 177.300 0.143 0.000 1.287 144 P CA -0.365 62.820 63.100 0.142 0.000 0.792 144 P CB 1.057 32.807 31.700 0.084 0.000 1.163 145 M N 0.084 119.742 119.600 0.096 0.000 2.159 145 M HA -0.128 4.349 4.480 -0.005 0.000 0.263 145 M C 1.644 177.980 176.300 0.060 0.000 1.063 145 M CA 1.878 57.224 55.300 0.076 0.000 1.110 145 M CB -0.586 32.016 32.600 0.004 0.000 1.374 145 M HN 0.480 nan 8.290 nan 0.000 0.411 146 E N -0.145 120.082 120.200 0.044 0.000 2.479 146 E HA 0.023 4.371 4.350 -0.005 0.000 0.193 146 E C 0.378 177.015 176.600 0.063 0.000 1.049 146 E CA 0.179 56.599 56.400 0.034 0.000 0.870 146 E CB -0.049 29.657 29.700 0.009 0.000 0.944 146 E HN 0.403 nan 8.360 nan 0.000 0.492 147 L N 1.890 123.178 121.223 0.108 0.000 2.318 147 L HA 0.484 4.822 4.340 -0.005 0.000 0.277 147 L C 0.031 176.984 176.870 0.138 0.000 1.008 147 L CA -0.651 54.278 54.840 0.149 0.000 0.846 147 L CB 1.351 43.551 42.059 0.236 0.000 1.220 147 L HN 0.049 nan 8.230 nan 0.000 0.423 148 G N 4.413 113.247 108.800 0.056 0.000 2.441 148 G HA2 0.207 4.164 3.960 -0.005 0.000 0.243 148 G HA3 0.207 4.164 3.960 -0.005 0.000 0.243 148 G C 0.105 174.871 174.900 -0.223 0.000 1.281 148 G CA -0.446 44.632 45.100 -0.036 0.000 0.854 148 G HN 0.678 nan 8.290 nan 0.000 0.560 149 R N -0.053 120.186 120.500 -0.435 0.000 2.827 149 R HA 0.142 4.480 4.340 -0.005 0.000 0.269 149 R C -0.342 175.691 176.300 -0.444 0.000 1.048 149 R CA -0.494 55.121 56.100 -0.808 0.000 1.173 149 R CB 0.474 30.385 30.300 -0.648 0.000 1.070 149 R HN 0.349 nan 8.270 nan 0.000 0.498 150 L N 2.298 123.290 121.223 -0.385 0.000 2.287 150 L HA 0.128 4.466 4.340 -0.005 0.000 0.280 150 L C 0.541 177.266 176.870 -0.242 0.000 1.055 150 L CA -0.004 54.714 54.840 -0.204 0.000 0.863 150 L CB 1.516 43.533 42.059 -0.070 0.000 1.245 150 L HN 0.492 nan 8.230 nan 0.000 0.432 151 V N 3.118 122.841 119.914 -0.318 0.000 2.667 151 V HA -0.137 3.980 4.120 -0.005 0.000 0.252 151 V C 1.543 177.472 176.094 -0.275 0.000 1.065 151 V CA 1.473 63.517 62.300 -0.426 0.000 1.083 151 V CB -0.527 30.893 31.823 -0.671 0.000 0.692 151 V HN 0.752 nan 8.190 nan 0.000 0.468 152 D N 0.054 120.329 120.400 -0.208 0.000 2.218 152 D HA -0.182 4.455 4.640 -0.005 0.000 0.204 152 D C 2.130 178.347 176.300 -0.138 0.000 0.976 152 D CA 1.201 55.092 54.000 -0.183 0.000 0.853 152 D CB 0.102 40.855 40.800 -0.078 0.000 0.939 152 D HN 0.503 nan 8.370 nan 0.000 0.481 153 E N 1.104 121.252 120.200 -0.087 0.000 2.150 153 E HA -0.100 4.248 4.350 -0.005 0.000 0.193 153 E C 2.029 178.606 176.600 -0.037 0.000 0.985 153 E CA 0.582 56.964 56.400 -0.030 0.000 0.814 153 E CB -0.320 29.388 29.700 0.014 0.000 0.752 153 E HN 0.285 nan 8.360 nan 0.000 0.466 154 I N 0.135 120.671 120.570 -0.056 0.000 2.493 154 I HA -0.214 3.953 4.170 -0.005 0.000 0.254 154 I C 2.183 178.281 176.117 -0.031 0.000 1.160 154 I CA 0.680 61.994 61.300 0.023 0.000 1.445 154 I CB -0.159 37.919 38.000 0.131 0.000 1.086 154 I HN 0.144 nan 8.210 nan 0.000 0.433 155 L N 0.098 121.151 121.223 -0.282 0.000 2.072 155 L HA -0.130 4.207 4.340 -0.005 0.000 0.205 155 L C 2.788 179.390 176.870 -0.447 0.000 1.079 155 L CA 1.063 55.488 54.840 -0.691 0.000 0.752 155 L CB -0.438 40.771 42.059 -1.416 0.000 0.906 155 L HN 0.193 nan 8.230 nan 0.000 0.436 156 R N 0.765 121.153 120.500 -0.187 0.000 2.073 156 R HA -0.167 4.171 4.340 -0.005 0.000 0.234 156 R C 2.298 178.637 176.300 0.065 0.000 1.134 156 R CA 1.518 57.689 56.100 0.118 0.000 0.952 156 R CB -0.264 30.141 30.300 0.175 0.000 0.850 156 R HN 0.275 nan 8.270 nan 0.000 0.433 157 I N 0.959 121.541 120.570 0.019 0.000 2.163 157 I HA -0.304 3.863 4.170 -0.005 0.000 0.243 157 I C 2.419 178.520 176.117 -0.026 0.000 1.085 157 I CA 1.711 63.025 61.300 0.023 0.000 1.347 157 I CB -0.374 37.654 38.000 0.046 0.000 1.044 157 I HN 0.158 nan 8.210 nan 0.000 0.408 158 V N -0.781 119.079 119.914 -0.089 0.000 2.379 158 V HA -0.195 3.922 4.120 -0.005 0.000 0.245 158 V C 2.508 178.403 176.094 -0.331 0.000 1.044 158 V CA 1.737 63.869 62.300 -0.280 0.000 1.036 158 V CB -0.982 30.646 31.823 -0.325 0.000 0.664 158 V HN 0.290 nan 8.190 nan 0.000 0.453 159 K N 1.899 122.194 120.400 -0.175 0.000 2.001 159 K HA -0.163 4.154 4.320 -0.005 0.000 0.214 159 K C 2.191 178.738 176.600 -0.089 0.000 1.050 159 K CA 2.331 58.575 56.287 -0.072 0.000 0.934 159 K CB -1.030 31.564 32.500 0.157 0.000 0.718 159 K HN 0.508 nan 8.250 nan 0.000 0.443 160 A N 0.294 123.075 122.820 -0.066 0.000 1.917 160 A HA -0.156 4.161 4.320 -0.005 0.000 0.219 160 A C 2.115 179.573 177.584 -0.210 0.000 1.182 160 A CA 1.696 53.604 52.037 -0.215 0.000 0.633 160 A CB -0.686 18.220 19.000 -0.157 0.000 0.819 160 A HN 0.352 nan 8.150 nan 0.000 0.448 161 L N -0.547 120.608 121.223 -0.113 0.000 2.109 161 L HA -0.019 4.318 4.340 -0.005 0.000 0.207 161 L C 2.257 179.133 176.870 0.010 0.000 1.086 161 L CA 1.820 56.655 54.840 -0.009 0.000 0.760 161 L CB -0.622 41.510 42.059 0.120 0.000 0.910 161 L HN 0.343 nan 8.230 nan 0.000 0.437 162 K N -0.970 119.359 120.400 -0.120 0.000 2.097 162 K HA -0.140 4.177 4.320 -0.005 0.000 0.206 162 K C 2.057 178.631 176.600 -0.043 0.000 1.049 162 K CA 1.132 57.369 56.287 -0.083 0.000 0.933 162 K CB -0.168 32.193 32.500 -0.232 0.000 0.717 162 K HN 0.261 nan 8.250 nan 0.000 0.442 163 L N -0.163 121.003 121.223 -0.095 0.000 2.005 163 L HA -0.129 4.208 4.340 -0.005 0.000 0.207 163 L C 2.558 179.370 176.870 -0.096 0.000 1.072 163 L CA 1.479 56.258 54.840 -0.101 0.000 0.744 163 L CB -0.905 41.039 42.059 -0.192 0.000 0.895 163 L HN 0.363 nan 8.230 nan 0.000 0.433 164 G N -0.305 108.418 108.800 -0.129 0.000 2.446 164 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.217 164 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.217 164 G C 1.124 176.011 174.900 -0.022 0.000 1.168 164 G CA 1.044 46.088 45.100 -0.092 0.000 0.771 164 G HN 0.308 nan 8.290 nan 0.000 0.551 165 D N 0.586 120.999 120.400 0.022 0.000 2.104 165 D HA -0.127 4.510 4.640 -0.005 0.000 0.194 165 D C 2.988 179.314 176.300 0.042 0.000 0.994 165 D CA 1.777 55.812 54.000 0.057 0.000 0.830 165 D CB -0.386 40.491 40.800 0.128 0.000 0.959 165 D HN 0.485 nan 8.370 nan 0.000 0.452 166 S N -0.563 115.158 115.700 0.035 0.000 2.470 166 S HA -0.018 4.449 4.470 -0.005 0.000 0.225 166 S C 1.589 176.203 174.600 0.025 0.000 1.006 166 S CA 0.189 58.409 58.200 0.034 0.000 0.934 166 S CB 0.063 63.284 63.200 0.034 0.000 0.778 166 S HN 0.029 nan 8.310 nan 0.000 0.517 167 L N 0.952 122.182 121.223 0.011 0.000 2.585 167 L HA 0.436 4.773 4.340 -0.005 0.000 0.226 167 L C 0.480 177.359 176.870 0.015 0.000 1.113 167 L CA 0.366 55.215 54.840 0.015 0.000 0.876 167 L CB -1.181 40.881 42.059 0.006 0.000 1.072 167 L HN 0.294 nan 8.230 nan 0.000 0.468 168 K N 1.039 121.444 120.400 0.008 0.000 3.619 168 K HA -0.192 4.125 4.320 -0.005 0.000 0.275 168 K C -0.386 176.206 176.600 -0.014 0.000 0.993 168 K CA 0.329 56.619 56.287 0.005 0.000 0.787 168 K CB -0.835 31.677 32.500 0.021 0.000 1.431 168 K HN 0.114 nan 8.250 nan 0.000 0.451 169 R N -0.431 120.047 120.500 -0.036 0.000 2.698 169 R HA 0.607 4.944 4.340 -0.005 0.000 0.275 169 R C -0.487 175.762 176.300 -0.086 0.000 1.001 169 R CA -0.515 55.548 56.100 -0.062 0.000 0.896 169 R CB 1.837 32.097 30.300 -0.067 0.000 1.218 169 R HN 0.293 nan 8.270 nan 0.000 0.462 170 A N 1.475 124.238 122.820 -0.096 0.000 2.279 170 A HA 0.663 4.980 4.320 -0.005 0.000 0.303 170 A C -0.461 177.024 177.584 -0.165 0.000 1.108 170 A CA -0.504 51.463 52.037 -0.116 0.000 0.830 170 A CB 0.946 19.886 19.000 -0.099 0.000 1.106 170 A HN 0.312 nan 8.150 nan 0.000 0.493 171 V N 3.376 123.178 119.914 -0.187 0.000 2.384 171 V HA 0.412 4.529 4.120 -0.005 0.000 0.287 171 V C -1.870 174.152 176.094 -0.120 0.000 1.020 171 V CA -1.116 61.021 62.300 -0.272 0.000 0.850 171 V CB 1.266 32.854 31.823 -0.393 0.000 0.987 171 V HN 0.944 nan 8.190 nan 0.000 0.436 172 P HA 0.333 nan 4.420 nan 0.000 0.275 172 P C -0.342 177.007 177.300 0.082 0.000 1.266 172 P CA -0.338 62.773 63.100 0.018 0.000 0.793 172 P CB 0.889 32.618 31.700 0.050 0.000 1.074 173 A N 0.956 123.812 122.820 0.059 0.000 2.540 173 A HA 0.060 4.377 4.320 -0.005 0.000 0.239 173 A C 0.754 178.396 177.584 0.097 0.000 1.061 173 A CA 0.522 52.601 52.037 0.070 0.000 0.758 173 A CB -0.973 18.053 19.000 0.044 0.000 0.991 173 A HN 0.749 nan 8.150 nan 0.000 0.502 174 D N -0.708 119.755 120.400 0.104 0.000 3.041 174 D HA -0.179 4.458 4.640 -0.005 0.000 0.220 174 D C -0.307 176.062 176.300 0.116 0.000 1.157 174 D CA 1.446 55.497 54.000 0.084 0.000 0.876 174 D CB -1.716 39.103 40.800 0.032 0.000 1.107 174 D HN 0.798 nan 8.370 nan 0.000 0.422 175 W N 2.765 124.054 121.300 -0.019 0.000 2.251 175 W HA 0.233 4.890 4.660 -0.005 0.000 0.327 175 W C -1.569 174.942 176.519 -0.014 0.000 1.361 175 W CA -1.015 56.317 57.345 -0.021 0.000 1.234 175 W CB 0.670 30.118 29.460 -0.019 0.000 1.212 175 W HN -0.121 nan 8.180 nan 0.000 0.557 176 P HA 0.072 nan 4.420 nan 0.000 0.258 176 P C -0.537 176.368 177.300 -0.658 0.000 1.416 176 P CA 0.446 62.605 63.100 -1.570 0.000 0.927 176 P CB 0.345 31.108 31.700 -1.560 0.000 1.444 177 N N 0.879 119.381 118.700 -0.330 0.000 2.761 177 N HA 0.059 4.796 4.740 -0.005 0.000 0.317 177 N C -0.111 175.336 175.510 -0.106 0.000 1.546 177 N CA -0.132 52.801 53.050 -0.194 0.000 1.015 177 N CB -0.031 38.371 38.487 -0.142 0.000 1.343 177 N HN 0.218 nan 8.380 nan 0.000 0.504 178 N N 0.951 119.600 118.700 -0.085 0.000 2.518 178 N HA 0.005 4.743 4.740 -0.005 0.000 0.266 178 N C 0.533 176.006 175.510 -0.062 0.000 1.196 178 N CA 0.172 53.203 53.050 -0.032 0.000 0.947 178 N CB 1.347 39.844 38.487 0.017 0.000 1.098 178 N HN 0.093 nan 8.380 nan 0.000 0.450 179 E N 2.588 122.759 120.200 -0.049 0.000 2.152 179 E HA -0.052 4.296 4.350 -0.005 0.000 0.192 179 E C 1.431 177.982 176.600 -0.081 0.000 0.983 179 E CA 1.131 57.497 56.400 -0.056 0.000 0.818 179 E CB 0.167 29.843 29.700 -0.039 0.000 0.758 179 E HN 0.657 nan 8.360 nan 0.000 0.467 180 I N 0.145 120.650 120.570 -0.108 0.000 2.339 180 I HA -0.053 4.114 4.170 -0.005 0.000 0.245 180 I C 2.040 177.990 176.117 -0.278 0.000 1.096 180 I CA 0.926 62.114 61.300 -0.186 0.000 1.408 180 I CB 0.001 37.875 38.000 -0.211 0.000 1.092 180 I HN 0.110 nan 8.210 nan 0.000 0.423 181 I N -2.594 117.792 120.570 -0.308 0.000 4.225 181 I HA 0.557 4.724 4.170 -0.005 0.000 0.327 181 I C 1.155 177.162 176.117 -0.182 0.000 1.422 181 I CA 0.035 61.060 61.300 -0.458 0.000 1.150 181 I CB 0.395 37.738 38.000 -1.095 0.000 1.192 181 I HN 0.232 nan 8.210 nan 0.000 0.440 182 G N 3.821 112.550 108.800 -0.117 0.000 2.620 182 G HA2 -0.421 3.536 3.960 -0.005 0.000 0.315 182 G HA3 -0.421 3.536 3.960 -0.005 0.000 0.315 182 G C 0.761 175.591 174.900 -0.116 0.000 1.179 182 G CA 0.941 45.982 45.100 -0.098 0.000 0.971 182 G HN 0.800 nan 8.290 nan 0.000 0.544 183 E N 2.036 122.178 120.200 -0.097 0.000 2.463 183 E HA 0.404 4.751 4.350 -0.005 0.000 0.193 183 E C 1.243 178.032 176.600 0.315 0.000 1.041 183 E CA 0.403 56.732 56.400 -0.118 0.000 0.879 183 E CB -0.211 29.374 29.700 -0.191 0.000 0.997 183 E HN 0.960 nan 8.360 nan 0.000 0.478 184 G N 1.523 110.460 108.800 0.228 0.000 2.562 184 G HA2 0.265 4.222 3.960 -0.005 0.000 0.233 184 G HA3 0.265 4.222 3.960 -0.005 0.000 0.233 184 G C -0.408 174.684 174.900 0.320 0.000 1.266 184 G CA -0.196 45.083 45.100 0.299 0.000 0.852 184 G HN 0.192 nan 8.290 nan 0.000 0.581 185 L N 0.982 122.372 121.223 0.279 0.000 2.354 185 L HA 0.468 4.805 4.340 -0.005 0.000 0.269 185 L C -0.005 176.940 176.870 0.126 0.000 1.005 185 L CA -0.898 54.002 54.840 0.099 0.000 0.819 185 L CB 2.242 44.300 42.059 -0.000 0.000 1.311 185 L HN 0.346 nan 8.230 nan 0.000 0.423 186 I N 2.298 122.876 120.570 0.013 0.000 2.342 186 I HA 0.188 4.356 4.170 -0.005 0.000 0.291 186 I C -0.061 176.013 176.117 -0.071 0.000 1.010 186 I CA -0.751 60.544 61.300 -0.009 0.000 1.308 186 I CB 1.699 39.614 38.000 -0.141 0.000 1.400 186 I HN 0.210 nan 8.210 nan 0.000 0.488 187 V N 8.283 128.122 119.914 -0.125 0.000 2.521 187 V HA 0.096 4.214 4.120 -0.005 0.000 0.286 187 V C -2.017 174.005 176.094 -0.120 0.000 1.034 187 V CA -1.359 60.815 62.300 -0.211 0.000 1.045 187 V CB 0.084 31.610 31.823 -0.496 0.000 0.974 187 V HN 0.606 nan 8.190 nan 0.000 0.480 188 P HA 0.114 nan 4.420 nan 0.000 0.264 188 P C -2.292 175.020 177.300 0.021 0.000 1.193 188 P CA -0.640 62.444 63.100 -0.027 0.000 0.763 188 P CB -0.175 31.519 31.700 -0.009 0.000 0.810 189 P HA 0.138 nan 4.420 nan 0.000 0.269 189 P C -2.505 174.916 177.300 0.202 0.000 1.209 189 P CA -1.236 61.952 63.100 0.146 0.000 0.776 189 P CB -0.692 31.106 31.700 0.164 0.000 0.876 190 P HA 0.061 nan 4.420 nan 0.000 0.269 190 P C 0.764 178.226 177.300 0.269 0.000 1.209 190 P CA 0.269 63.528 63.100 0.265 0.000 0.776 190 P CB 0.056 31.939 31.700 0.304 0.000 0.876 191 T N -3.070 111.572 114.554 0.147 0.000 3.040 191 T HA 0.183 4.530 4.350 -0.005 0.000 0.266 191 T C 0.495 175.222 174.700 0.044 0.000 1.005 191 T CA -0.031 62.136 62.100 0.111 0.000 0.906 191 T CB -0.424 68.490 68.868 0.078 0.000 1.082 191 T HN 0.525 nan 8.240 nan 0.000 0.531 192 T N -1.467 113.096 114.554 0.014 0.000 2.916 192 T HA 0.548 4.896 4.350 -0.005 0.000 0.292 192 T C 0.578 175.214 174.700 -0.106 0.000 1.055 192 T CA -0.713 61.365 62.100 -0.037 0.000 1.009 192 T CB 2.599 71.456 68.868 -0.018 0.000 1.118 192 T HN -0.039 nan 8.240 nan 0.000 0.497 193 E N 0.334 120.451 120.200 -0.138 0.000 2.150 193 E HA -0.111 4.236 4.350 -0.005 0.000 0.193 193 E C 1.030 177.548 176.600 -0.137 0.000 0.985 193 E CA 1.397 57.679 56.400 -0.196 0.000 0.814 193 E CB -0.017 29.587 29.700 -0.160 0.000 0.752 193 E HN 0.759 nan 8.360 nan 0.000 0.466 194 D N -0.132 120.223 120.400 -0.077 0.000 2.144 194 D HA -0.141 4.497 4.640 -0.005 0.000 0.200 194 D C 1.756 178.041 176.300 -0.024 0.000 0.978 194 D CA 0.721 54.695 54.000 -0.044 0.000 0.833 194 D CB 0.033 40.818 40.800 -0.025 0.000 0.961 194 D HN 0.069 nan 8.370 nan 0.000 0.470 195 Q N -0.298 119.493 119.800 -0.014 0.000 2.170 195 Q HA -0.108 4.230 4.340 -0.005 0.000 0.203 195 Q C 1.934 177.962 176.000 0.048 0.000 0.976 195 Q CA 1.176 56.996 55.803 0.027 0.000 0.858 195 Q CB 0.022 28.786 28.738 0.043 0.000 0.907 195 Q HN 0.290 nan 8.270 nan 0.000 0.433 196 A N 0.466 123.280 122.820 -0.010 0.000 1.898 196 A HA -0.106 4.211 4.320 -0.005 0.000 0.214 196 A C 2.006 179.608 177.584 0.030 0.000 1.183 196 A CA 0.809 52.852 52.037 0.011 0.000 0.622 196 A CB -0.361 18.445 19.000 -0.323 0.000 0.824 196 A HN 0.208 nan 8.150 nan 0.000 0.444 197 R N -0.349 120.130 120.500 -0.034 0.000 2.073 197 R HA -0.110 4.227 4.340 -0.005 0.000 0.234 197 R C 2.352 178.668 176.300 0.028 0.000 1.134 197 R CA 1.351 57.447 56.100 -0.006 0.000 0.952 197 R CB -0.385 29.897 30.300 -0.031 0.000 0.850 197 R HN 0.450 nan 8.270 nan 0.000 0.433 198 A N 0.700 123.536 122.820 0.027 0.000 1.978 198 A HA -0.225 4.092 4.320 -0.005 0.000 0.220 198 A C 2.111 179.730 177.584 0.059 0.000 1.170 198 A CA 1.681 53.739 52.037 0.035 0.000 0.636 198 A CB -0.428 18.591 19.000 0.032 0.000 0.810 198 A HN 0.272 nan 8.150 nan 0.000 0.448 199 R N -1.283 119.277 120.500 0.100 0.000 2.073 199 R HA 0.017 4.355 4.340 -0.005 0.000 0.229 199 R C 2.063 178.440 176.300 0.128 0.000 1.120 199 R CA 1.642 57.835 56.100 0.155 0.000 0.967 199 R CB -0.286 30.148 30.300 0.223 0.000 0.862 199 R HN 0.396 nan 8.270 nan 0.000 0.436 200 M N 0.185 119.857 119.600 0.119 0.000 2.200 200 M HA -0.036 4.441 4.480 -0.005 0.000 0.265 200 M C 1.829 178.158 176.300 0.049 0.000 1.066 200 M CA 1.493 56.852 55.300 0.097 0.000 1.127 200 M CB -0.671 31.999 32.600 0.117 0.000 1.379 200 M HN 0.205 nan 8.290 nan 0.000 0.420 201 E N 0.512 120.734 120.200 0.036 0.000 2.031 201 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 201 E C 2.025 178.622 176.600 -0.004 0.000 0.994 201 E CA 1.929 58.337 56.400 0.013 0.000 0.800 201 E CB -0.025 29.681 29.700 0.010 0.000 0.752 201 E HN 0.549 nan 8.360 nan 0.000 0.447 202 S N -0.284 115.412 115.700 -0.007 0.000 2.419 202 S HA -0.140 4.327 4.470 -0.005 0.000 0.235 202 S C 1.853 176.404 174.600 -0.082 0.000 1.019 202 S CA 1.098 59.270 58.200 -0.046 0.000 0.982 202 S CB -0.657 62.508 63.200 -0.058 0.000 0.789 202 S HN 0.470 nan 8.310 nan 0.000 0.490 203 G N 1.728 110.487 108.800 -0.068 0.000 2.212 203 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.267 203 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.267 203 G C 0.621 175.421 174.900 -0.167 0.000 1.002 203 G CA 0.757 45.804 45.100 -0.088 0.000 0.729 203 G HN 0.895 nan 8.290 nan 0.000 0.517 204 Q N -1.098 118.524 119.800 -0.297 0.000 2.403 204 Q HA 0.266 4.604 4.340 -0.005 0.000 0.203 204 Q C 0.133 175.732 176.000 -0.669 0.000 0.932 204 Q CA 0.095 55.601 55.803 -0.495 0.000 0.945 204 Q CB 0.129 28.504 28.738 -0.604 0.000 1.045 204 Q HN 0.635 nan 8.270 nan 0.000 0.511 205 Y N 0.121 120.358 120.300 -0.105 0.000 2.570 205 Y HA 0.503 5.050 4.550 -0.005 0.000 0.345 205 Y C -0.052 175.661 175.900 -0.311 0.000 1.014 205 Y CA -1.578 56.411 58.100 -0.185 0.000 1.063 205 Y CB 1.225 39.606 38.460 -0.132 0.000 1.272 205 Y HN -0.158 nan 8.280 nan 0.000 0.477 206 R N 1.004 121.269 120.500 -0.392 0.000 2.594 206 R HA 0.450 4.788 4.340 -0.005 0.000 0.272 206 R C -0.586 175.246 176.300 -0.781 0.000 1.074 206 R CA -0.196 55.445 56.100 -0.765 0.000 1.105 206 R CB 1.190 30.655 30.300 -1.392 0.000 1.008 206 R HN 0.565 nan 8.270 nan 0.000 0.472 207 S N 1.432 116.821 115.700 -0.518 0.000 2.540 207 S HA 0.342 4.809 4.470 -0.005 0.000 0.275 207 S C -0.445 174.102 174.600 -0.089 0.000 1.123 207 S CA -0.614 57.474 58.200 -0.186 0.000 0.907 207 S CB 1.357 64.503 63.200 -0.090 0.000 1.081 207 S HN 0.443 nan 8.310 nan 0.000 0.476 208 L N 2.882 124.060 121.223 -0.074 0.000 2.701 208 L HA 0.624 4.961 4.340 -0.005 0.000 0.238 208 L C -0.195 176.500 176.870 -0.291 0.000 1.106 208 L CA 0.893 55.600 54.840 -0.222 0.000 0.898 208 L CB 0.192 41.936 42.059 -0.525 0.000 1.188 208 L HN 0.779 nan 8.230 nan 0.000 0.508 209 D N -3.107 117.107 120.400 -0.310 0.000 2.997 209 D HA -0.004 4.633 4.640 -0.005 0.000 0.276 209 D C 0.525 176.629 176.300 -0.326 0.000 1.141 209 D CA -0.235 53.524 54.000 -0.401 0.000 0.727 209 D CB -0.052 40.274 40.800 -0.791 0.000 1.306 209 D HN -0.009 nan 8.370 nan 0.000 0.439 210 W N 1.457 122.727 121.300 -0.049 0.000 2.341 210 W HA -0.097 4.561 4.660 -0.005 0.000 0.283 210 W C 1.289 177.885 176.519 0.127 0.000 1.215 210 W CA 1.019 58.407 57.345 0.071 0.000 1.211 210 W CB -0.971 28.574 29.460 0.143 0.000 1.131 210 W HN 0.572 nan 8.180 nan 0.000 0.552 211 W N -1.515 119.442 121.300 -0.570 0.000 3.197 211 W HA 0.316 4.973 4.660 -0.005 0.000 0.274 211 W C -0.300 176.121 176.519 -0.164 0.000 1.297 211 W CA -0.689 56.355 57.345 -0.501 0.000 1.662 211 W CB -1.520 27.307 29.460 -1.055 0.000 1.106 211 W HN -0.153 nan 8.180 nan 0.000 0.663 212 F N 2.169 121.765 119.950 -0.590 0.000 2.564 212 F HA 0.464 4.989 4.527 -0.005 0.000 0.361 212 F C -0.914 174.827 175.800 -0.098 0.000 1.161 212 F CA -0.355 57.407 58.000 -0.397 0.000 1.198 212 F CB 0.288 38.811 39.000 -0.795 0.000 1.424 212 F HN -0.317 nan 8.300 nan 0.000 0.517 213 C N 3.321 122.779 119.300 0.264 0.000 2.455 213 C HA 0.690 5.147 4.460 -0.005 0.000 0.320 213 C C -0.985 174.152 174.990 0.246 0.000 1.226 213 C CA -0.683 58.444 59.018 0.181 0.000 1.569 213 C CB 0.606 28.337 27.740 -0.015 0.000 2.200 213 C HN 0.945 nan 8.230 nan 0.000 0.491 214 W N 3.493 124.818 121.300 0.042 0.000 3.062 214 W HA 0.787 5.445 4.660 -0.005 0.000 0.336 214 W C -1.266 175.314 176.519 0.102 0.000 1.224 214 W CA -0.600 56.760 57.345 0.025 0.000 1.159 214 W CB 0.685 30.215 29.460 0.117 0.000 1.454 214 W HN 0.642 nan 8.180 nan 0.000 0.569 215 D N -0.430 120.117 120.400 0.244 0.000 2.781 215 D HA 0.542 5.179 4.640 -0.005 0.000 0.295 215 D C -0.767 175.738 176.300 0.342 0.000 1.143 215 D CA -0.629 53.484 54.000 0.189 0.000 1.076 215 D CB 1.188 42.113 40.800 0.208 0.000 1.444 215 D HN 0.441 nan 8.370 nan 0.000 0.567 216 T N -2.511 112.187 114.554 0.239 0.000 3.401 216 T HA 0.436 4.783 4.350 -0.005 0.000 0.341 216 T C -1.995 172.807 174.700 0.170 0.000 1.674 216 T CA -0.974 61.268 62.100 0.237 0.000 1.600 216 T CB 0.811 69.806 68.868 0.213 0.000 0.974 216 T HN 0.265 nan 8.240 nan 0.000 0.672 217 P HA 0.320 nan 4.420 nan 0.000 0.245 217 P C 0.640 178.010 177.300 0.116 0.000 1.203 217 P CA -0.096 63.076 63.100 0.121 0.000 0.792 217 P CB 0.047 31.811 31.700 0.107 0.000 0.997 218 A N 1.185 124.100 122.820 0.158 0.000 2.445 218 A HA 0.402 4.719 4.320 -0.005 0.000 0.242 218 A C 0.779 178.436 177.584 0.123 0.000 1.075 218 A CA -0.091 52.044 52.037 0.163 0.000 0.777 218 A CB -0.117 19.060 19.000 0.295 0.000 1.013 218 A HN 0.316 nan 8.150 nan 0.000 0.493 219 S N 1.789 117.543 115.700 0.091 0.000 2.585 219 S HA 0.198 4.665 4.470 -0.005 0.000 0.273 219 S C 0.973 175.599 174.600 0.045 0.000 1.339 219 S CA -0.231 58.003 58.200 0.057 0.000 1.028 219 S CB 0.677 63.901 63.200 0.039 0.000 0.906 219 S HN 0.690 nan 8.310 nan 0.000 0.528 220 R N 0.619 121.131 120.500 0.020 0.000 2.200 220 R HA -0.108 4.229 4.340 -0.005 0.000 0.234 220 R C 1.069 177.354 176.300 -0.024 0.000 1.127 220 R CA 1.740 57.835 56.100 -0.007 0.000 0.989 220 R CB -0.266 30.027 30.300 -0.012 0.000 0.869 220 R HN 0.704 nan 8.270 nan 0.000 0.459 221 D N 0.217 120.609 120.400 -0.014 0.000 2.103 221 D HA -0.114 4.523 4.640 -0.005 0.000 0.199 221 D C 1.353 177.631 176.300 -0.037 0.000 0.978 221 D CA 1.041 55.023 54.000 -0.030 0.000 0.829 221 D CB -0.255 40.534 40.800 -0.019 0.000 0.981 221 D HN 0.108 nan 8.370 nan 0.000 0.464 222 D N 0.483 120.886 120.400 0.004 0.000 2.123 222 D HA -0.113 4.524 4.640 -0.005 0.000 0.196 222 D C 2.261 178.589 176.300 0.047 0.000 0.992 222 D CA 0.527 54.553 54.000 0.043 0.000 0.833 222 D CB -0.257 40.606 40.800 0.106 0.000 0.954 222 D HN 0.073 nan 8.370 nan 0.000 0.455 223 V N 0.928 120.851 119.914 0.015 0.000 2.427 223 V HA -0.187 3.930 4.120 -0.005 0.000 0.248 223 V C 2.234 178.202 176.094 -0.210 0.000 1.051 223 V CA 1.532 63.753 62.300 -0.133 0.000 1.048 223 V CB -0.397 31.339 31.823 -0.144 0.000 0.666 223 V HN 0.169 nan 8.190 nan 0.000 0.456 224 E N -0.364 119.741 120.200 -0.158 0.000 2.152 224 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 224 E C 2.269 178.718 176.600 -0.253 0.000 0.983 224 E CA 0.934 57.226 56.400 -0.180 0.000 0.818 224 E CB -0.041 29.583 29.700 -0.127 0.000 0.758 224 E HN 0.615 nan 8.360 nan 0.000 0.467 225 E N 0.411 120.446 120.200 -0.276 0.000 2.106 225 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 225 E C 1.999 178.067 176.600 -0.887 0.000 0.984 225 E CA 0.809 56.924 56.400 -0.474 0.000 0.806 225 E CB 0.020 29.523 29.700 -0.329 0.000 0.750 225 E HN 0.212 nan 8.360 nan 0.000 0.458 226 A N 1.468 123.968 122.820 -0.533 0.000 1.855 226 A HA -0.162 4.156 4.320 -0.005 0.000 0.215 226 A C 2.124 179.515 177.584 -0.322 0.000 1.191 226 A CA 1.170 52.981 52.037 -0.376 0.000 0.613 226 A CB -0.427 18.538 19.000 -0.059 0.000 0.829 226 A HN 0.130 nan 8.150 nan 0.000 0.442 227 R N -0.879 119.438 120.500 -0.305 0.000 2.105 227 R HA -0.174 4.164 4.340 -0.005 0.000 0.239 227 R C 2.478 178.660 176.300 -0.197 0.000 1.135 227 R CA 1.666 57.630 56.100 -0.226 0.000 0.967 227 R CB -0.376 29.798 30.300 -0.210 0.000 0.861 227 R HN 0.614 nan 8.270 nan 0.000 0.442 228 R N 0.382 120.718 120.500 -0.273 0.000 2.081 228 R HA -0.165 4.172 4.340 -0.005 0.000 0.235 228 R C 2.007 178.239 176.300 -0.114 0.000 1.131 228 R CA 1.569 57.542 56.100 -0.212 0.000 0.960 228 R CB -0.343 29.810 30.300 -0.246 0.000 0.856 228 R HN 0.325 nan 8.270 nan 0.000 0.436 229 Y N 0.619 120.868 120.300 -0.085 0.000 2.081 229 Y HA -0.300 4.247 4.550 -0.004 0.000 0.280 229 Y C 2.301 178.156 175.900 -0.076 0.000 1.163 229 Y CA 1.040 59.085 58.100 -0.093 0.000 1.135 229 Y CB -0.344 38.055 38.460 -0.102 0.000 0.970 229 Y HN 0.054 nan 8.280 nan 0.000 0.498 230 L N -0.269 121.009 121.223 0.092 0.000 2.131 230 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 230 L C 2.597 179.465 176.870 -0.002 0.000 1.092 230 L CA 1.189 56.047 54.840 0.030 0.000 0.759 230 L CB -0.468 41.591 42.059 -0.000 0.000 0.903 230 L HN 0.148 nan 8.230 nan 0.000 0.435 231 R N 0.397 120.883 120.500 -0.024 0.000 2.092 231 R HA -0.156 4.181 4.340 -0.005 0.000 0.231 231 R C 2.491 178.784 176.300 -0.013 0.000 1.119 231 R CA 1.163 57.246 56.100 -0.028 0.000 0.970 231 R CB -0.151 30.122 30.300 -0.045 0.000 0.864 231 R HN 0.163 nan 8.270 nan 0.000 0.440 232 R N -0.332 120.168 120.500 0.000 0.000 2.152 232 R HA -0.068 4.269 4.340 -0.005 0.000 0.232 232 R C 1.752 178.052 176.300 -0.001 0.000 1.117 232 R CA 1.338 57.440 56.100 0.005 0.000 0.981 232 R CB -0.114 30.198 30.300 0.020 0.000 0.870 232 R HN 0.303 nan 8.270 nan 0.000 0.451 233 A N 0.327 123.147 122.820 -0.000 0.000 1.930 233 A HA 0.069 4.386 4.320 -0.005 0.000 0.215 233 A C 2.238 179.818 177.584 -0.007 0.000 1.176 233 A CA 1.099 53.130 52.037 -0.010 0.000 0.632 233 A CB -0.412 18.582 19.000 -0.009 0.000 0.819 233 A HN 0.461 nan 8.150 nan 0.000 0.445 234 A N -0.190 122.627 122.820 -0.006 0.000 1.930 234 A HA 0.020 4.337 4.320 -0.005 0.000 0.217 234 A C 0.859 178.440 177.584 -0.005 0.000 1.175 234 A CA 0.628 52.662 52.037 -0.006 0.000 0.627 234 A CB -0.223 18.770 19.000 -0.011 0.000 0.815 234 A HN 0.416 nan 8.150 nan 0.000 0.443 235 E N 0.635 120.832 120.200 -0.005 0.000 2.338 235 E HA 0.220 4.567 4.350 -0.005 0.000 0.272 235 E C -0.231 176.370 176.600 0.002 0.000 1.029 235 E CA -0.341 56.057 56.400 -0.003 0.000 0.872 235 E CB 0.886 30.582 29.700 -0.006 0.000 1.015 235 E HN 0.388 nan 8.360 nan 0.000 0.417 236 K N 4.606 125.008 120.400 0.005 0.000 2.412 236 K HA 0.101 4.419 4.320 -0.005 0.000 0.284 236 K C -2.032 174.575 176.600 0.011 0.000 1.046 236 K CA -1.021 55.272 56.287 0.011 0.000 0.999 236 K CB 0.167 32.675 32.500 0.012 0.000 0.941 236 K HN 0.153 nan 8.250 nan 0.000 0.474 237 P HA -0.002 nan 4.420 nan 0.000 0.265 237 P C -1.081 176.228 177.300 0.015 0.000 1.193 237 P CA -0.238 62.871 63.100 0.016 0.000 0.765 237 P CB 0.965 32.679 31.700 0.024 0.000 0.823 238 A N 3.881 126.706 122.820 0.009 0.000 2.347 238 A HA 0.347 4.665 4.320 -0.005 0.000 0.287 238 A C 0.012 177.598 177.584 0.003 0.000 1.199 238 A CA -0.298 51.742 52.037 0.005 0.000 0.851 238 A CB -0.495 18.506 19.000 0.001 0.000 1.118 238 A HN 0.561 nan 8.150 nan 0.000 0.525 239 K N 0.952 121.352 120.400 0.001 0.000 6.165 239 K HA -0.094 4.223 4.320 -0.005 0.000 0.850 239 K C -0.967 175.637 176.600 0.007 0.000 2.178 239 K CA 0.303 56.585 56.287 -0.008 0.000 1.624 239 K CB -1.045 31.445 32.500 -0.018 0.000 2.431 239 K HN 0.684 nan 8.250 nan 0.000 0.245 240 L N 4.943 126.170 121.223 0.008 0.000 2.305 240 L HA 0.199 4.536 4.340 -0.005 0.000 0.281 240 L C 1.874 178.754 176.870 0.016 0.000 1.085 240 L CA -0.671 54.201 54.840 0.053 0.000 0.813 240 L CB 0.528 42.669 42.059 0.136 0.000 1.157 240 L HN 0.564 nan 8.230 nan 0.000 0.436 241 L N 2.594 123.857 121.223 0.066 0.000 2.191 241 L HA -0.262 4.075 4.340 -0.005 0.000 0.212 241 L C 2.280 179.184 176.870 0.058 0.000 1.103 241 L CA 1.415 56.286 54.840 0.051 0.000 0.769 241 L CB -0.538 41.568 42.059 0.078 0.000 0.908 241 L HN 0.741 nan 8.230 nan 0.000 0.438 242 Y N 0.317 120.643 120.300 0.045 0.000 2.242 242 Y HA -0.175 4.372 4.550 -0.005 0.000 0.291 242 Y C 2.223 178.145 175.900 0.036 0.000 1.137 242 Y CA 1.248 59.379 58.100 0.051 0.000 1.181 242 Y CB -0.468 38.030 38.460 0.064 0.000 0.989 242 Y HN 0.110 nan 8.280 nan 0.000 0.527 243 E N 0.553 120.175 120.200 -0.964 0.000 2.072 243 E HA -0.165 4.182 4.350 -0.005 0.000 0.191 243 E C 1.917 178.314 176.600 -0.338 0.000 0.985 243 E CA 1.455 57.361 56.400 -0.824 0.000 0.801 243 E CB -0.058 29.270 29.700 -0.621 0.000 0.750 243 E HN 0.697 nan 8.360 nan 0.000 0.452 244 E N 0.715 120.791 120.200 -0.206 0.000 2.333 244 E HA -0.061 4.286 4.350 -0.005 0.000 0.198 244 E C 0.679 177.228 176.600 -0.085 0.000 1.007 244 E CA 0.271 56.605 56.400 -0.112 0.000 0.845 244 E CB -0.013 29.645 29.700 -0.069 0.000 0.766 244 E HN 0.174 nan 8.360 nan 0.000 0.507 245 A N 0.000 122.772 122.820 -0.080 0.000 2.254 245 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 245 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 245 A CB 0.000 19.006 19.000 0.011 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486