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 3gpw_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.284 176.300 -0.027 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 10 R N 0.114 120.595 120.500 -0.031 0.000 2.604 10 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 10 R C 0.341 176.632 176.300 -0.015 0.000 1.052 10 R CA -0.199 55.880 56.100 -0.035 0.000 0.902 10 R CB 1.606 31.852 30.300 -0.091 0.000 1.233 10 R HN 0.404 nan 8.270 nan 0.000 0.455 11 G N 0.732 109.535 108.800 0.005 0.000 2.518 11 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.284 11 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.284 11 G C 0.387 175.309 174.900 0.037 0.000 1.362 11 G CA 0.701 45.812 45.100 0.018 0.000 1.065 11 G HN 0.982 nan 8.290 nan 0.000 0.561 12 E N -2.188 117.995 120.200 -0.029 0.000 4.809 12 E HA -0.401 3.949 4.350 -0.000 0.000 0.177 12 E C 0.658 177.245 176.600 -0.022 0.000 0.994 12 E CA 2.417 58.805 56.400 -0.020 0.000 1.398 12 E CB -0.638 29.052 29.700 -0.018 0.000 1.720 12 E HN 1.759 nan 8.360 nan 0.000 0.335 13 S N -2.183 113.562 115.700 0.075 0.000 2.514 13 S HA 0.186 4.656 4.470 -0.000 0.000 0.296 13 S C -0.255 174.268 174.600 -0.128 0.000 0.634 13 S CA 0.024 58.202 58.200 -0.035 0.000 1.427 13 S CB -0.270 62.804 63.200 -0.210 0.000 1.730 13 S HN 0.373 nan 8.310 nan 0.000 0.457 14 D N -0.201 120.151 120.400 -0.080 0.000 5.004 14 D HA 0.151 4.791 4.640 -0.000 0.000 0.132 14 D C -1.093 175.165 176.300 -0.070 0.000 0.647 14 D CA 0.963 54.941 54.000 -0.037 0.000 0.939 14 D CB -1.156 39.656 40.800 0.020 0.000 0.696 14 D HN 0.913 nan 8.370 nan 0.000 0.599 15 F N 0.276 120.274 119.950 0.080 0.000 2.608 15 F HA 0.505 5.032 4.527 -0.000 0.000 0.309 15 F C 0.173 175.897 175.800 -0.126 0.000 1.103 15 F CA -0.548 57.412 58.000 -0.068 0.000 0.954 15 F CB 1.941 40.911 39.000 -0.049 0.000 1.267 15 F HN 0.265 nan 8.300 nan 0.000 0.444 16 S N 1.831 117.358 115.700 -0.287 0.000 2.624 16 S HA 0.410 4.880 4.470 -0.000 0.000 0.263 16 S C -2.234 172.338 174.600 -0.046 0.000 1.287 16 S CA -1.043 56.894 58.200 -0.438 0.000 0.990 16 S CB 1.266 63.973 63.200 -0.823 0.000 0.950 16 S HN 0.400 nan 8.310 nan 0.000 0.561 17 P HA 0.038 nan 4.420 nan 0.000 0.242 17 P C 0.558 177.847 177.300 -0.018 0.000 1.198 17 P CA 0.499 63.618 63.100 0.031 0.000 0.756 17 P CB -0.471 31.266 31.700 0.063 0.000 0.911 18 S N -1.214 114.278 115.700 -0.346 0.000 2.872 18 S HA -0.003 4.467 4.470 -0.000 0.000 0.240 18 S C 2.039 176.527 174.600 -0.186 0.000 0.983 18 S CA 0.570 58.654 58.200 -0.193 0.000 1.012 18 S CB -1.732 61.386 63.200 -0.135 0.000 0.797 18 S HN 0.355 nan 8.310 nan 0.000 0.540 19 G N 2.502 111.248 108.800 -0.089 0.000 2.650 19 G HA2 -0.521 3.439 3.960 -0.000 0.000 0.246 19 G HA3 -0.521 3.439 3.960 -0.000 0.000 0.246 19 G C 0.295 175.217 174.900 0.036 0.000 0.999 19 G CA 1.004 46.018 45.100 -0.143 0.000 0.671 19 G HN 1.032 nan 8.290 nan 0.000 0.579 20 N N 0.425 119.129 118.700 0.005 0.000 2.035 20 N HA 0.012 4.752 4.740 -0.000 0.000 0.256 20 N C 0.542 176.052 175.510 0.001 0.000 1.238 20 N CA 1.046 54.098 53.050 0.003 0.000 0.856 20 N CB -0.312 38.176 38.487 0.002 0.000 1.044 20 N HN 1.493 nan 8.380 nan 0.000 0.480 21 L N -1.654 119.491 121.223 -0.131 0.000 3.133 21 L HA -0.287 4.053 4.340 -0.000 0.000 0.532 21 L C 0.827 177.525 176.870 -0.287 0.000 1.002 21 L CA 0.179 54.855 54.840 -0.273 0.000 1.276 21 L CB -0.963 40.973 42.059 -0.205 0.000 1.195 21 L HN 0.576 nan 8.230 nan 0.000 0.594 22 F N 0.667 120.449 119.950 -0.280 0.000 2.039 22 F HA -0.350 4.177 4.527 -0.000 0.000 0.296 22 F C 2.421 177.744 175.800 -0.796 0.000 1.119 22 F CA 2.208 59.825 58.000 -0.638 0.000 1.211 22 F CB -0.308 38.336 39.000 -0.593 0.000 0.956 22 F HN 0.636 nan 8.300 nan 0.000 0.496 23 Q N 0.209 119.866 119.800 -0.238 0.000 2.152 23 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 23 Q C 2.501 178.382 176.000 -0.199 0.000 0.985 23 Q CA 1.563 57.243 55.803 -0.204 0.000 0.863 23 Q CB -0.932 27.691 28.738 -0.192 0.000 0.904 23 Q HN 0.372 nan 8.270 nan 0.000 0.422 24 V N 1.211 121.028 119.914 -0.161 0.000 2.379 24 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 24 V C 2.253 178.322 176.094 -0.041 0.000 1.044 24 V CA 1.534 63.778 62.300 -0.093 0.000 1.036 24 V CB -0.395 31.419 31.823 -0.016 0.000 0.664 24 V HN 0.241 nan 8.190 nan 0.000 0.453 25 E N -0.175 119.983 120.200 -0.071 0.000 2.031 25 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 25 E C 2.222 178.920 176.600 0.164 0.000 0.994 25 E CA 1.484 57.895 56.400 0.019 0.000 0.800 25 E CB -0.538 29.152 29.700 -0.015 0.000 0.752 25 E HN 0.653 nan 8.360 nan 0.000 0.447 26 Y N 1.111 121.440 120.300 0.048 0.000 2.315 26 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 26 Y C 2.694 178.599 175.900 0.007 0.000 1.154 26 Y CA 0.674 58.796 58.100 0.036 0.000 1.229 26 Y CB -1.188 37.296 38.460 0.040 0.000 0.980 26 Y HN -0.004 nan 8.280 nan 0.000 0.540 27 S N -0.197 115.584 115.700 0.134 0.000 2.355 27 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 27 S C 2.020 176.662 174.600 0.070 0.000 1.031 27 S CA 0.749 58.984 58.200 0.058 0.000 0.993 27 S CB -0.323 62.869 63.200 -0.014 0.000 0.859 27 S HN 0.221 nan 8.310 nan 0.000 0.453 28 L N 2.170 123.440 121.223 0.078 0.000 2.187 28 L HA -0.005 4.335 4.340 -0.000 0.000 0.213 28 L C 2.549 179.465 176.870 0.076 0.000 1.100 28 L CA 1.569 56.456 54.840 0.080 0.000 0.765 28 L CB -1.107 41.001 42.059 0.081 0.000 0.904 28 L HN 0.323 nan 8.230 nan 0.000 0.437 29 E N -0.619 119.633 120.200 0.087 0.000 2.072 29 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 29 E C 2.306 178.932 176.600 0.044 0.000 0.985 29 E CA 1.239 57.677 56.400 0.064 0.000 0.801 29 E CB -0.235 29.505 29.700 0.065 0.000 0.750 29 E HN 0.438 nan 8.360 nan 0.000 0.452 30 A N 1.252 124.099 122.820 0.046 0.000 1.972 30 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 30 A C 2.290 179.894 177.584 0.033 0.000 1.169 30 A CA 0.903 52.959 52.037 0.032 0.000 0.635 30 A CB -0.605 18.415 19.000 0.033 0.000 0.810 30 A HN 0.168 nan 8.150 nan 0.000 0.446 31 I N -0.604 119.992 120.570 0.044 0.000 2.315 31 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 31 I C 2.272 178.408 176.117 0.031 0.000 1.117 31 I CA 1.412 62.738 61.300 0.044 0.000 1.404 31 I CB -0.301 37.739 38.000 0.066 0.000 1.071 31 I HN 0.302 nan 8.210 nan 0.000 0.419 32 K N 0.810 121.228 120.400 0.030 0.000 2.209 32 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 32 K C 1.802 178.407 176.600 0.009 0.000 1.048 32 K CA 1.093 57.390 56.287 0.017 0.000 0.940 32 K CB -0.083 32.429 32.500 0.020 0.000 0.729 32 K HN 0.359 nan 8.250 nan 0.000 0.451 33 L N 0.282 121.512 121.223 0.011 0.000 2.599 33 L HA 0.073 4.413 4.340 -0.000 0.000 0.230 33 L C 1.257 178.130 176.870 0.005 0.000 1.141 33 L CA -0.416 54.428 54.840 0.006 0.000 0.877 33 L CB -0.272 41.791 42.059 0.006 0.000 1.009 33 L HN 0.080 nan 8.230 nan 0.000 0.447 34 G N -0.495 108.309 108.800 0.007 0.000 2.562 34 G HA2 0.300 4.260 3.960 -0.000 0.000 0.275 34 G HA3 0.300 4.260 3.960 -0.000 0.000 0.275 34 G C -0.092 174.807 174.900 -0.003 0.000 1.196 34 G CA -0.341 44.762 45.100 0.004 0.000 0.908 34 G HN 0.051 nan 8.290 nan 0.000 0.524 35 S N -0.501 115.197 115.700 -0.004 0.000 2.573 35 S HA 0.210 4.680 4.470 -0.000 0.000 0.277 35 S C 0.801 175.392 174.600 -0.015 0.000 1.346 35 S CA -0.132 58.064 58.200 -0.008 0.000 1.034 35 S CB 0.614 63.810 63.200 -0.006 0.000 0.879 35 S HN 0.655 nan 8.310 nan 0.000 0.528 36 T N 2.618 117.159 114.554 -0.020 0.000 2.919 36 T HA 0.504 4.854 4.350 -0.000 0.000 0.302 36 T C 0.091 174.770 174.700 -0.035 0.000 1.031 36 T CA -0.326 61.755 62.100 -0.032 0.000 1.127 36 T CB 0.671 69.520 68.868 -0.032 0.000 0.952 36 T HN 0.741 nan 8.240 nan 0.000 0.540 37 A N 3.039 125.829 122.820 -0.050 0.000 2.422 37 A HA 0.808 5.128 4.320 -0.000 0.000 0.302 37 A C -0.923 176.616 177.584 -0.075 0.000 1.041 37 A CA -0.771 51.235 52.037 -0.051 0.000 0.708 37 A CB 1.028 20.002 19.000 -0.043 0.000 1.257 37 A HN 0.803 nan 8.150 nan 0.000 0.414 38 I N 1.030 121.561 120.570 -0.065 0.000 2.686 38 I HA 0.669 4.839 4.170 -0.000 0.000 0.295 38 I C 0.356 176.437 176.117 -0.060 0.000 1.114 38 I CA -0.647 60.608 61.300 -0.075 0.000 1.038 38 I CB 2.843 40.809 38.000 -0.057 0.000 1.238 38 I HN 0.781 nan 8.210 nan 0.000 0.420 39 G N 6.106 114.865 108.800 -0.068 0.000 2.643 39 G HA2 0.746 4.706 3.960 -0.000 0.000 0.305 39 G HA3 0.746 4.706 3.960 -0.000 0.000 0.305 39 G C -1.263 173.624 174.900 -0.022 0.000 1.387 39 G CA -0.295 44.783 45.100 -0.037 0.000 0.982 39 G HN 0.274 nan 8.290 nan 0.000 0.501 40 I N 1.394 121.973 120.570 0.016 0.000 2.466 40 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 40 I C 0.098 176.269 176.117 0.089 0.000 1.026 40 I CA -1.368 59.976 61.300 0.073 0.000 1.078 40 I CB 1.494 39.565 38.000 0.118 0.000 1.249 40 I HN 0.581 nan 8.210 nan 0.000 0.429 41 A N 4.929 127.826 122.820 0.128 0.000 2.273 41 A HA 0.781 5.101 4.320 -0.000 0.000 0.315 41 A C 0.162 177.894 177.584 0.247 0.000 1.256 41 A CA -0.377 51.742 52.037 0.136 0.000 0.851 41 A CB 0.733 19.791 19.000 0.097 0.000 1.172 41 A HN 0.801 nan 8.150 nan 0.000 0.508 42 T N -0.729 113.889 114.554 0.107 0.000 2.930 42 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 42 T C 0.392 175.099 174.700 0.011 0.000 1.052 42 T CA -0.782 61.371 62.100 0.089 0.000 1.017 42 T CB 1.313 70.182 68.868 0.002 0.000 1.137 42 T HN 0.455 nan 8.240 nan 0.000 0.511 43 K N 0.056 120.497 120.400 0.069 0.000 2.616 43 K HA 0.057 4.377 4.320 -0.000 0.000 0.192 43 K C 0.979 177.615 176.600 0.061 0.000 1.031 43 K CA 0.711 57.084 56.287 0.143 0.000 1.004 43 K CB 0.042 32.620 32.500 0.131 0.000 0.810 43 K HN 0.644 nan 8.250 nan 0.000 0.497 44 E N -0.205 119.899 120.200 -0.160 0.000 2.630 44 E HA 0.137 4.487 4.350 -0.000 0.000 0.218 44 E C 0.083 176.370 176.600 -0.521 0.000 0.977 44 E CA -0.395 55.885 56.400 -0.201 0.000 1.038 44 E CB 1.251 30.892 29.700 -0.098 0.000 1.051 44 E HN 0.327 nan 8.360 nan 0.000 0.487 45 G N -0.039 108.103 108.800 -1.098 0.000 2.361 45 G HA2 0.010 3.970 3.960 -0.000 0.000 0.331 45 G HA3 0.010 3.970 3.960 -0.000 0.000 0.331 45 G C -1.491 173.103 174.900 -0.510 0.000 1.324 45 G CA -0.940 43.488 45.100 -1.120 0.000 0.984 45 G HN -0.020 nan 8.290 nan 0.000 0.586 46 V N -0.205 119.594 119.914 -0.192 0.000 2.540 46 V HA 0.708 4.828 4.120 -0.000 0.000 0.302 46 V C 0.266 176.359 176.094 -0.002 0.000 1.035 46 V CA -0.805 61.484 62.300 -0.017 0.000 0.873 46 V CB 1.581 33.468 31.823 0.107 0.000 0.992 46 V HN 0.850 nan 8.190 nan 0.000 0.428 47 V N 5.470 125.378 119.914 -0.010 0.000 2.547 47 V HA 0.579 4.699 4.120 -0.000 0.000 0.299 47 V C -0.665 175.407 176.094 -0.038 0.000 1.040 47 V CA -0.613 61.657 62.300 -0.049 0.000 0.913 47 V CB 1.769 33.561 31.823 -0.051 0.000 0.992 47 V HN 0.588 nan 8.190 nan 0.000 0.449 48 L N 3.497 124.675 121.223 -0.076 0.000 2.439 48 L HA 0.849 5.189 4.340 -0.000 0.000 0.270 48 L C 0.160 176.978 176.870 -0.087 0.000 0.972 48 L CA 0.210 55.027 54.840 -0.040 0.000 0.836 48 L CB 1.667 43.750 42.059 0.041 0.000 1.255 48 L HN 0.786 nan 8.230 nan 0.000 0.404 49 G N 2.504 111.264 108.800 -0.068 0.000 2.519 49 G HA2 0.745 4.705 3.960 -0.000 0.000 0.307 49 G HA3 0.745 4.705 3.960 -0.000 0.000 0.307 49 G C -1.429 173.445 174.900 -0.044 0.000 1.266 49 G CA -0.475 44.582 45.100 -0.071 0.000 0.970 49 G HN 0.683 nan 8.290 nan 0.000 0.481 50 V N -1.513 118.380 119.914 -0.036 0.000 3.159 50 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 50 V C -0.663 175.420 176.094 -0.019 0.000 1.190 50 V CA -1.212 61.073 62.300 -0.024 0.000 1.037 50 V CB 2.009 33.825 31.823 -0.013 0.000 1.060 50 V HN 0.853 nan 8.190 nan 0.000 0.437 51 E N 1.281 121.472 120.200 -0.015 0.000 2.081 51 E HA 0.358 4.708 4.350 -0.000 0.000 0.281 51 E C 0.226 176.822 176.600 -0.006 0.000 0.986 51 E CA -0.630 55.764 56.400 -0.011 0.000 0.796 51 E CB 1.770 31.463 29.700 -0.012 0.000 1.085 51 E HN 0.709 nan 8.360 nan 0.000 0.398 52 K N 2.694 123.093 120.400 -0.003 0.000 1.991 52 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 52 K C 0.467 177.068 176.600 0.001 0.000 1.049 52 K CA 1.399 57.686 56.287 0.001 0.000 0.932 52 K CB -0.137 32.365 32.500 0.003 0.000 0.717 52 K HN 0.668 nan 8.250 nan 0.000 0.441 53 R N -0.476 120.023 120.500 -0.000 0.000 3.152 53 R HA -0.193 4.147 4.340 -0.000 0.000 0.252 53 R C -1.189 175.112 176.300 0.001 0.000 0.930 53 R CA 0.147 56.247 56.100 -0.000 0.000 0.642 53 R CB -1.800 28.499 30.300 -0.001 0.000 1.205 53 R HN 0.307 nan 8.270 nan 0.000 0.452 54 A N 0.988 123.810 122.820 0.002 0.000 2.445 54 A HA 0.224 4.544 4.320 -0.000 0.000 0.242 54 A C 1.548 179.133 177.584 0.002 0.000 1.075 54 A CA 0.404 52.442 52.037 0.003 0.000 0.777 54 A CB 0.450 19.452 19.000 0.004 0.000 1.013 54 A HN 0.681 nan 8.150 nan 0.000 0.493 55 T N -1.485 113.070 114.554 0.003 0.000 3.100 55 T HA 0.330 4.680 4.350 -0.000 0.000 0.253 55 T C 0.554 175.255 174.700 0.002 0.000 1.118 55 T CA 0.646 62.747 62.100 0.002 0.000 1.058 55 T CB -0.277 68.593 68.868 0.002 0.000 0.953 55 T HN 1.220 nan 8.240 nan 0.000 0.515 56 S N 0.911 116.613 115.700 0.002 0.000 2.547 56 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 56 S C -2.473 172.128 174.600 0.003 0.000 1.150 56 S CA -1.098 57.103 58.200 0.002 0.000 0.850 56 S CB 1.948 65.150 63.200 0.002 0.000 1.118 56 S HN -0.066 nan 8.310 nan 0.000 0.461 57 P HA 0.057 nan 4.420 nan 0.000 0.226 57 P C 1.291 178.593 177.300 0.003 0.000 1.153 57 P CA 0.639 63.741 63.100 0.003 0.000 0.777 57 P CB 0.029 31.731 31.700 0.002 0.000 0.794 58 L N -0.978 120.247 121.223 0.003 0.000 2.418 58 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 58 L C 1.476 178.349 176.870 0.004 0.000 1.125 58 L CA -0.073 54.770 54.840 0.003 0.000 0.835 58 L CB -0.290 41.771 42.059 0.003 0.000 0.953 58 L HN 0.044 nan 8.230 nan 0.000 0.454 59 L N 2.168 123.393 121.223 0.004 0.000 2.418 59 L HA 0.101 4.441 4.340 -0.000 0.000 0.274 59 L C 0.102 176.975 176.870 0.006 0.000 1.135 59 L CA 0.398 55.241 54.840 0.005 0.000 0.870 59 L CB 0.482 42.544 42.059 0.005 0.000 1.154 59 L HN 0.223 nan 8.230 nan 0.000 0.462 60 E N 3.442 123.645 120.200 0.007 0.000 2.081 60 E HA -0.033 4.317 4.350 -0.000 0.000 0.270 60 E C 1.387 177.992 176.600 0.009 0.000 1.180 60 E CA 0.297 56.701 56.400 0.008 0.000 0.926 60 E CB 0.551 30.256 29.700 0.008 0.000 1.035 60 E HN 0.774 nan 8.360 nan 0.000 0.418 61 S N 3.500 119.205 115.700 0.008 0.000 2.392 61 S HA -0.265 4.205 4.470 -0.000 0.000 0.232 61 S C 1.376 175.983 174.600 0.011 0.000 1.041 61 S CA 1.850 60.055 58.200 0.009 0.000 1.026 61 S CB -0.235 62.970 63.200 0.008 0.000 0.845 61 S HN 0.629 nan 8.310 nan 0.000 0.465 62 D N 2.063 122.471 120.400 0.013 0.000 2.371 62 D HA -0.031 4.609 4.640 -0.000 0.000 0.221 62 D C 1.737 178.047 176.300 0.017 0.000 0.986 62 D CA 0.927 54.937 54.000 0.016 0.000 0.899 62 D CB -0.785 40.025 40.800 0.017 0.000 0.902 62 D HN 0.670 nan 8.370 nan 0.000 0.530 63 S N -0.340 115.368 115.700 0.015 0.000 2.593 63 S HA 0.093 4.563 4.470 -0.000 0.000 0.217 63 S C 0.700 175.308 174.600 0.015 0.000 0.966 63 S CA -0.586 57.623 58.200 0.015 0.000 0.914 63 S CB -0.327 62.880 63.200 0.012 0.000 0.776 63 S HN 0.070 nan 8.310 nan 0.000 0.523 64 I N 2.900 123.479 120.570 0.015 0.000 2.301 64 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 64 I C 0.285 176.412 176.117 0.017 0.000 1.046 64 I CA -0.043 61.266 61.300 0.013 0.000 1.282 64 I CB 0.483 38.489 38.000 0.011 0.000 1.409 64 I HN 0.417 nan 8.210 nan 0.000 0.484 65 E N 6.829 127.040 120.200 0.018 0.000 2.173 65 E HA 0.244 4.594 4.350 -0.000 0.000 0.249 65 E C 0.036 176.647 176.600 0.019 0.000 0.923 65 E CA -0.214 56.200 56.400 0.024 0.000 0.754 65 E CB 0.578 30.293 29.700 0.024 0.000 1.177 65 E HN 0.454 nan 8.360 nan 0.000 0.430 66 K N 3.300 123.712 120.400 0.021 0.000 2.358 66 K HA 0.320 4.640 4.320 -0.000 0.000 0.200 66 K C 0.011 176.625 176.600 0.022 0.000 1.030 66 K CA 0.072 56.367 56.287 0.014 0.000 1.097 66 K CB 0.764 33.268 32.500 0.008 0.000 0.862 66 K HN 0.441 nan 8.250 nan 0.000 0.534 67 I N 2.117 122.716 120.570 0.048 0.000 2.439 67 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 67 I C -0.633 175.554 176.117 0.116 0.000 1.021 67 I CA -1.165 60.193 61.300 0.096 0.000 1.091 67 I CB 1.875 39.962 38.000 0.146 0.000 1.242 67 I HN -0.257 nan 8.210 nan 0.000 0.439 68 V N 2.015 121.933 119.914 0.008 0.000 3.001 68 V HA 0.584 4.704 4.120 -0.000 0.000 0.314 68 V C -0.526 175.322 176.094 -0.411 0.000 1.099 68 V CA -0.751 61.503 62.300 -0.076 0.000 0.989 68 V CB 2.069 33.848 31.823 -0.074 0.000 1.040 68 V HN 0.811 nan 8.190 nan 0.000 0.434 69 E N 1.586 121.543 120.200 -0.405 0.000 2.259 69 E HA 0.346 4.696 4.350 -0.000 0.000 0.281 69 E C -0.146 176.246 176.600 -0.347 0.000 1.027 69 E CA -0.758 55.256 56.400 -0.643 0.000 0.838 69 E CB 1.450 31.018 29.700 -0.220 0.000 1.066 69 E HN 0.680 nan 8.360 nan 0.000 0.401 70 I N 2.515 122.867 120.570 -0.364 0.000 2.729 70 I HA 0.174 4.344 4.170 -0.000 0.000 0.256 70 I C 0.651 176.676 176.117 -0.153 0.000 1.115 70 I CA 0.761 61.926 61.300 -0.225 0.000 1.446 70 I CB -0.570 37.287 38.000 -0.239 0.000 1.176 70 I HN 0.567 nan 8.210 nan 0.000 0.446 71 D N -1.422 118.886 120.400 -0.155 0.000 2.665 71 D HA 0.239 4.879 4.640 -0.000 0.000 0.287 71 D C 0.796 177.134 176.300 0.064 0.000 1.266 71 D CA -0.559 53.432 54.000 -0.014 0.000 0.830 71 D CB 1.641 42.470 40.800 0.048 0.000 1.356 71 D HN -0.237 nan 8.370 nan 0.000 0.437 72 R N -0.412 120.206 120.500 0.198 0.000 2.170 72 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 72 R C 1.254 177.733 176.300 0.299 0.000 1.145 72 R CA 1.601 57.841 56.100 0.234 0.000 0.984 72 R CB -0.174 30.244 30.300 0.196 0.000 0.869 72 R HN 0.472 nan 8.270 nan 0.000 0.455 73 H N -2.001 117.134 119.070 0.109 0.000 2.594 73 H HA 0.313 4.869 4.556 0.000 0.000 0.279 73 H C -0.009 175.397 175.328 0.130 0.000 1.042 73 H CA -0.238 55.895 56.048 0.141 0.000 1.177 73 H CB 0.097 29.930 29.762 0.118 0.000 1.524 73 H HN 0.068 nan 8.280 nan 0.000 0.537 74 I N 0.697 121.124 120.570 -0.239 0.000 2.607 74 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 74 I C -0.286 175.639 176.117 -0.320 0.000 1.129 74 I CA -0.898 60.244 61.300 -0.263 0.000 1.042 74 I CB 2.561 40.306 38.000 -0.426 0.000 1.242 74 I HN 0.252 nan 8.210 nan 0.000 0.421 75 G N 3.460 112.077 108.800 -0.305 0.000 2.680 75 G HA2 0.754 4.714 3.960 -0.000 0.000 0.290 75 G HA3 0.754 4.714 3.960 -0.000 0.000 0.290 75 G C -1.488 173.242 174.900 -0.284 0.000 1.355 75 G CA -0.666 43.992 45.100 -0.736 0.000 0.903 75 G HN 0.891 nan 8.290 nan 0.000 0.474 76 C N -0.955 118.190 119.300 -0.259 0.000 3.239 76 C HA 0.959 5.419 4.460 -0.000 0.000 0.317 76 C C -0.146 174.829 174.990 -0.024 0.000 1.310 76 C CA -0.104 58.867 59.018 -0.079 0.000 1.371 76 C CB 1.007 28.694 27.740 -0.090 0.000 1.714 76 C HN 1.754 nan 8.230 nan 0.000 0.473 77 A N 3.618 126.442 122.820 0.007 0.000 2.380 77 A HA 0.954 5.274 4.320 -0.000 0.000 0.315 77 A C -0.480 177.104 177.584 -0.000 0.000 1.101 77 A CA -0.515 51.529 52.037 0.011 0.000 0.771 77 A CB 1.372 20.381 19.000 0.015 0.000 1.287 77 A HN 1.766 nan 8.150 nan 0.000 0.436 78 M N 0.163 119.760 119.600 -0.004 0.000 2.591 78 M HA 0.830 5.310 4.480 -0.000 0.000 0.306 78 M C -0.747 175.553 176.300 -0.001 0.000 1.190 78 M CA -0.492 54.805 55.300 -0.005 0.000 0.889 78 M CB 2.190 34.780 32.600 -0.016 0.000 1.728 78 M HN 0.601 nan 8.290 nan 0.000 0.458 79 S N 0.912 116.616 115.700 0.007 0.000 2.668 79 S HA 0.884 5.354 4.470 -0.000 0.000 0.277 79 S C -0.421 174.190 174.600 0.019 0.000 1.170 79 S CA 0.595 58.799 58.200 0.007 0.000 0.994 79 S CB 1.315 64.514 63.200 -0.003 0.000 1.051 79 S HN 1.622 nan 8.310 nan 0.000 0.484 80 G N 3.228 112.038 108.800 0.017 0.000 2.250 80 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.196 80 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.196 80 G C -1.316 173.597 174.900 0.023 0.000 1.308 80 G CA -0.650 44.465 45.100 0.024 0.000 1.207 80 G HN 0.913 nan 8.290 nan 0.000 0.505 81 L N 2.704 123.946 121.223 0.031 0.000 2.451 81 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 81 L C 2.431 179.320 176.870 0.031 0.000 1.258 81 L CA 0.484 55.343 54.840 0.031 0.000 1.132 81 L CB -0.021 42.062 42.059 0.040 0.000 1.361 81 L HN 0.878 nan 8.230 nan 0.000 0.438 82 T N -1.720 112.846 114.554 0.019 0.000 2.778 82 T HA -0.291 4.059 4.350 -0.000 0.000 0.269 82 T C 1.864 176.572 174.700 0.014 0.000 1.050 82 T CA 1.194 63.300 62.100 0.011 0.000 1.137 82 T CB -0.043 68.829 68.868 0.007 0.000 0.860 82 T HN 0.588 nan 8.240 nan 0.000 0.468 83 A N 2.005 124.839 122.820 0.023 0.000 2.019 83 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 83 A C 2.058 179.669 177.584 0.045 0.000 1.164 83 A CA 1.589 53.643 52.037 0.028 0.000 0.644 83 A CB -0.712 18.305 19.000 0.028 0.000 0.805 83 A HN 0.463 nan 8.150 nan 0.000 0.449 84 D N -0.161 120.279 120.400 0.066 0.000 2.310 84 D HA 0.072 4.712 4.640 -0.000 0.000 0.212 84 D C 1.853 178.188 176.300 0.058 0.000 0.965 84 D CA 1.077 55.158 54.000 0.135 0.000 0.879 84 D CB -0.112 40.811 40.800 0.205 0.000 0.921 84 D HN 0.457 nan 8.370 nan 0.000 0.510 85 A N 0.337 123.145 122.820 -0.019 0.000 2.123 85 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 85 A C 1.999 179.530 177.584 -0.088 0.000 1.152 85 A CA 0.270 52.243 52.037 -0.107 0.000 0.728 85 A CB 0.026 18.977 19.000 -0.081 0.000 0.814 85 A HN -0.046 nan 8.150 nan 0.000 0.464 86 R N 0.977 121.459 120.500 -0.029 0.000 2.080 86 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 86 R C 2.520 178.812 176.300 -0.014 0.000 1.137 86 R CA 1.922 58.012 56.100 -0.016 0.000 0.943 86 R CB -1.538 28.767 30.300 0.008 0.000 0.846 86 R HN 0.685 nan 8.270 nan 0.000 0.431 87 S N 0.279 115.988 115.700 0.015 0.000 2.442 87 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 87 S C 2.106 176.703 174.600 -0.005 0.000 1.007 87 S CA 1.052 59.279 58.200 0.044 0.000 0.965 87 S CB -0.205 63.070 63.200 0.125 0.000 0.773 87 S HN 0.216 nan 8.310 nan 0.000 0.504 88 M N 0.596 120.113 119.600 -0.140 0.000 2.156 88 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 88 M C 1.918 178.157 176.300 -0.102 0.000 1.067 88 M CA 1.128 56.287 55.300 -0.234 0.000 1.131 88 M CB -0.432 31.890 32.600 -0.463 0.000 1.368 88 M HN 0.279 nan 8.290 nan 0.000 0.416 89 I N 0.432 120.946 120.570 -0.093 0.000 2.179 89 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 89 I C 2.395 178.488 176.117 -0.040 0.000 1.088 89 I CA 1.622 62.877 61.300 -0.073 0.000 1.357 89 I CB -1.415 36.543 38.000 -0.071 0.000 1.051 89 I HN 0.302 nan 8.210 nan 0.000 0.409 90 E N 0.899 121.090 120.200 -0.015 0.000 2.038 90 E HA -0.308 4.042 4.350 -0.000 0.000 0.195 90 E C 2.319 178.925 176.600 0.009 0.000 1.000 90 E CA 1.985 58.384 56.400 -0.002 0.000 0.803 90 E CB -0.509 29.202 29.700 0.017 0.000 0.750 90 E HN 0.591 nan 8.360 nan 0.000 0.448 91 H N -0.613 118.425 119.070 -0.052 0.000 2.352 91 H HA -0.059 4.497 4.556 0.000 0.000 0.299 91 H C 1.776 177.061 175.328 -0.070 0.000 1.097 91 H CA 2.264 58.282 56.048 -0.049 0.000 1.311 91 H CB -0.289 29.448 29.762 -0.043 0.000 1.377 91 H HN 0.249 nan 8.280 nan 0.000 0.504 92 A N 0.845 123.690 122.820 0.043 0.000 1.877 92 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 92 A C 2.438 179.958 177.584 -0.106 0.000 1.186 92 A CA 1.595 53.608 52.037 -0.039 0.000 0.620 92 A CB -0.507 18.457 19.000 -0.061 0.000 0.822 92 A HN 0.496 nan 8.150 nan 0.000 0.443 93 R N -0.974 119.471 120.500 -0.092 0.000 2.083 93 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 93 R C 2.316 178.559 176.300 -0.095 0.000 1.137 93 R CA 1.914 57.962 56.100 -0.086 0.000 0.951 93 R CB -0.821 29.439 30.300 -0.067 0.000 0.851 93 R HN 0.520 nan 8.270 nan 0.000 0.434 94 T N 0.774 115.255 114.554 -0.121 0.000 2.746 94 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 94 T C 1.914 176.504 174.700 -0.183 0.000 1.039 94 T CA 1.396 63.410 62.100 -0.144 0.000 1.142 94 T CB -0.245 68.529 68.868 -0.156 0.000 0.866 94 T HN 0.400 nan 8.240 nan 0.000 0.444 95 A N 1.440 124.114 122.820 -0.244 0.000 1.877 95 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 95 A C 2.639 180.164 177.584 -0.099 0.000 1.186 95 A CA 1.897 53.806 52.037 -0.214 0.000 0.620 95 A CB -1.126 17.724 19.000 -0.250 0.000 0.822 95 A HN 0.508 nan 8.150 nan 0.000 0.443 96 A N -0.688 122.084 122.820 -0.080 0.000 1.873 96 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 96 A C 2.239 179.839 177.584 0.025 0.000 1.186 96 A CA 1.757 53.788 52.037 -0.010 0.000 0.616 96 A CB -0.944 18.046 19.000 -0.016 0.000 0.823 96 A HN 0.387 nan 8.150 nan 0.000 0.442 97 V N -0.252 119.646 119.914 -0.026 0.000 2.343 97 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 97 V C 2.746 178.788 176.094 -0.087 0.000 1.051 97 V CA 2.461 64.741 62.300 -0.033 0.000 1.036 97 V CB -1.234 30.560 31.823 -0.049 0.000 0.654 97 V HN 0.602 nan 8.190 nan 0.000 0.451 98 T N -1.202 113.254 114.554 -0.162 0.000 2.720 98 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 98 T C 1.850 176.307 174.700 -0.404 0.000 1.037 98 T CA 2.138 64.016 62.100 -0.369 0.000 1.144 98 T CB -0.387 68.226 68.868 -0.424 0.000 0.864 98 T HN 0.704 nan 8.240 nan 0.000 0.444 99 H N 1.484 120.433 119.070 -0.201 0.000 2.352 99 H HA -0.031 4.525 4.556 0.000 0.000 0.299 99 H C 2.404 177.783 175.328 0.085 0.000 1.097 99 H CA 1.774 57.831 56.048 0.016 0.000 1.311 99 H CB -0.195 29.602 29.762 0.057 0.000 1.377 99 H HN 0.260 nan 8.280 nan 0.000 0.504 100 N N 0.084 118.858 118.700 0.123 0.000 2.120 100 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 100 N C 2.046 177.563 175.510 0.011 0.000 1.024 100 N CA 1.227 54.332 53.050 0.092 0.000 0.852 100 N CB -0.143 38.387 38.487 0.071 0.000 1.003 100 N HN 0.400 nan 8.380 nan 0.000 0.424 101 L N 0.752 121.939 121.223 -0.060 0.000 2.046 101 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 101 L C 1.842 178.738 176.870 0.043 0.000 1.077 101 L CA 1.550 56.369 54.840 -0.035 0.000 0.747 101 L CB -0.982 41.029 42.059 -0.081 0.000 0.896 101 L HN 0.169 nan 8.230 nan 0.000 0.432 102 Y N -1.588 118.578 120.300 -0.223 0.000 2.286 102 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 102 Y C 1.763 177.259 175.900 -0.673 0.000 1.124 102 Y CA 0.724 58.529 58.100 -0.490 0.000 1.178 102 Y CB -0.813 37.223 38.460 -0.707 0.000 1.010 102 Y HN 0.257 nan 8.280 nan 0.000 0.536 103 Y N -0.645 119.610 120.300 -0.074 0.000 2.500 103 Y HA 0.209 4.759 4.550 -0.000 0.000 0.246 103 Y C 0.357 176.232 175.900 -0.041 0.000 1.146 103 Y CA -0.443 57.593 58.100 -0.107 0.000 1.230 103 Y CB 0.318 38.618 38.460 -0.267 0.000 1.214 103 Y HN -0.031 nan 8.280 nan 0.000 0.526 104 D N 2.196 122.645 120.400 0.083 0.000 2.697 104 D HA -0.222 4.418 4.640 -0.000 0.000 0.238 104 D C -0.200 176.152 176.300 0.087 0.000 1.152 104 D CA 1.658 55.697 54.000 0.066 0.000 0.666 104 D CB -0.699 40.129 40.800 0.046 0.000 1.037 104 D HN 0.748 nan 8.370 nan 0.000 0.423 105 E N -1.597 118.676 120.200 0.121 0.000 2.435 105 E HA 0.466 4.816 4.350 -0.000 0.000 0.277 105 E C -1.465 175.215 176.600 0.134 0.000 1.106 105 E CA -1.117 55.349 56.400 0.110 0.000 0.868 105 E CB 0.423 30.202 29.700 0.132 0.000 1.454 105 E HN -0.096 nan 8.360 nan 0.000 0.452 106 D N 0.742 121.150 120.400 0.013 0.000 2.255 106 D HA 0.320 4.960 4.640 -0.000 0.000 0.249 106 D C -0.530 175.740 176.300 -0.051 0.000 1.078 106 D CA -0.381 53.549 54.000 -0.117 0.000 0.896 106 D CB 1.317 41.814 40.800 -0.506 0.000 1.194 106 D HN 0.429 nan 8.370 nan 0.000 0.429 107 I N 1.821 122.363 120.570 -0.047 0.000 2.496 107 I HA 0.020 4.190 4.170 -0.000 0.000 0.285 107 I C 0.318 176.367 176.117 -0.114 0.000 1.080 107 I CA -0.108 60.954 61.300 -0.397 0.000 1.404 107 I CB 0.146 37.967 38.000 -0.298 0.000 1.403 107 I HN 0.201 nan 8.210 nan 0.000 0.539 108 N N 4.635 123.204 118.700 -0.219 0.000 2.454 108 N HA 0.018 4.758 4.740 -0.000 0.000 0.254 108 N C 1.149 176.599 175.510 -0.100 0.000 1.228 108 N CA -0.386 52.602 53.050 -0.102 0.000 0.900 108 N CB 1.135 39.554 38.487 -0.113 0.000 1.089 108 N HN 0.537 nan 8.380 nan 0.000 0.449 109 V N 1.651 121.546 119.914 -0.032 0.000 2.392 109 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 109 V C 2.216 178.179 176.094 -0.219 0.000 1.059 109 V CA 1.618 63.890 62.300 -0.046 0.000 1.051 109 V CB -0.545 31.365 31.823 0.145 0.000 0.658 109 V HN 0.769 nan 8.190 nan 0.000 0.455 110 E N 0.305 120.386 120.200 -0.200 0.000 2.072 110 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 110 E C 2.436 178.770 176.600 -0.444 0.000 0.985 110 E CA 1.570 57.696 56.400 -0.458 0.000 0.801 110 E CB -0.036 29.612 29.700 -0.087 0.000 0.750 110 E HN 0.617 nan 8.360 nan 0.000 0.452 111 S N 1.494 117.032 115.700 -0.270 0.000 2.356 111 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 111 S C 1.858 176.294 174.600 -0.275 0.000 1.032 111 S CA 0.741 58.798 58.200 -0.238 0.000 1.005 111 S CB -0.329 62.751 63.200 -0.201 0.000 0.867 111 S HN 0.316 nan 8.310 nan 0.000 0.449 112 L N 1.930 122.987 121.223 -0.277 0.000 2.042 112 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 112 L C 2.027 178.707 176.870 -0.317 0.000 1.076 112 L CA 1.999 56.693 54.840 -0.244 0.000 0.749 112 L CB -1.918 40.008 42.059 -0.221 0.000 0.893 112 L HN 0.288 nan 8.230 nan 0.000 0.432 113 T N -0.126 114.128 114.554 -0.500 0.000 2.708 113 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 113 T C 1.730 175.937 174.700 -0.821 0.000 1.037 113 T CA 1.716 63.401 62.100 -0.692 0.000 1.146 113 T CB -0.135 68.088 68.868 -1.076 0.000 0.865 113 T HN 0.326 nan 8.240 nan 0.000 0.435 114 Q N 1.276 120.530 119.800 -0.911 0.000 2.135 114 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 114 Q C 2.387 178.217 176.000 -0.283 0.000 0.981 114 Q CA 1.947 57.363 55.803 -0.645 0.000 0.856 114 Q CB -0.827 27.714 28.738 -0.328 0.000 0.902 114 Q HN 0.431 nan 8.270 nan 0.000 0.425 115 S N -1.521 114.058 115.700 -0.201 0.000 2.356 115 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 115 S C 1.811 176.388 174.600 -0.040 0.000 1.032 115 S CA 1.290 59.479 58.200 -0.017 0.000 1.005 115 S CB -0.369 62.873 63.200 0.070 0.000 0.867 115 S HN 0.312 nan 8.310 nan 0.000 0.449 116 V N 1.064 120.902 119.914 -0.127 0.000 2.295 116 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 116 V C 2.561 178.538 176.094 -0.194 0.000 1.049 116 V CA 1.823 64.001 62.300 -0.203 0.000 1.024 116 V CB -1.017 30.692 31.823 -0.190 0.000 0.648 116 V HN 0.652 nan 8.190 nan 0.000 0.447 117 C N 0.181 119.376 119.300 -0.175 0.000 2.449 117 C HA -0.097 4.363 4.460 -0.000 0.000 0.283 117 C C 2.288 177.278 174.990 -0.001 0.000 1.453 117 C CA 0.510 59.494 59.018 -0.056 0.000 1.779 117 C CB -1.297 26.444 27.740 0.003 0.000 1.779 117 C HN 0.584 nan 8.230 nan 0.000 0.546 118 D N 0.719 121.093 120.400 -0.043 0.000 2.224 118 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 118 D C 2.054 178.354 176.300 -0.002 0.000 0.965 118 D CA 0.801 54.795 54.000 -0.009 0.000 0.852 118 D CB -0.180 40.616 40.800 -0.007 0.000 0.947 118 D HN 0.450 nan 8.370 nan 0.000 0.494 119 L N 0.465 121.668 121.223 -0.032 0.000 2.109 119 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 119 L C 2.500 179.489 176.870 0.198 0.000 1.086 119 L CA 0.687 55.561 54.840 0.057 0.000 0.760 119 L CB -0.587 41.514 42.059 0.070 0.000 0.910 119 L HN -0.048 nan 8.230 nan 0.000 0.437 120 A N 1.174 124.145 122.820 0.250 0.000 1.883 120 A HA -0.292 4.028 4.320 -0.000 0.000 0.226 120 A C 1.997 179.741 177.584 0.265 0.000 1.512 120 A CA 2.277 54.491 52.037 0.295 0.000 0.738 120 A CB -1.208 17.914 19.000 0.203 0.000 0.848 120 A HN 0.431 nan 8.150 nan 0.000 0.477 121 L N -0.688 120.646 121.223 0.185 0.000 2.645 121 L HA 0.046 4.386 4.340 -0.000 0.000 0.235 121 L C 1.015 177.811 176.870 -0.124 0.000 1.150 121 L CA -0.091 54.818 54.840 0.115 0.000 0.911 121 L CB -0.291 41.762 42.059 -0.009 0.000 1.077 121 L HN 0.298 nan 8.230 nan 0.000 0.438 122 R N 1.258 121.764 120.500 0.009 0.000 4.779 122 R HA 0.157 4.497 4.340 -0.000 0.000 0.217 122 R C -0.523 175.761 176.300 -0.026 0.000 1.934 122 R CA -0.028 56.038 56.100 -0.057 0.000 1.623 122 R CB -0.477 29.818 30.300 -0.008 0.000 1.364 122 R HN 0.164 nan 8.270 nan 0.000 0.799 126 R N 1.958 122.434 120.500 -0.040 0.000 2.853 126 R HA 0.115 4.455 4.340 -0.000 0.000 0.238 126 R C -0.228 176.052 176.300 -0.034 0.000 1.538 126 R CA -0.375 55.696 56.100 -0.048 0.000 1.166 126 R CB -0.280 29.960 30.300 -0.101 0.000 1.201 126 R HN 0.107 nan 8.270 nan 0.000 0.606 127 L N 4.315 125.529 121.223 -0.015 0.000 2.328 127 L HA 0.387 4.727 4.340 -0.000 0.000 0.280 127 L C -0.742 176.124 176.870 -0.006 0.000 1.111 127 L CA -0.035 54.800 54.840 -0.007 0.000 0.909 127 L CB 0.285 42.343 42.059 -0.002 0.000 1.277 127 L HN 0.744 nan 8.230 nan 0.000 0.433 128 M N 2.510 122.109 119.600 -0.002 0.000 2.319 128 M HA 0.136 4.616 4.480 -0.000 0.000 0.265 128 M C 0.504 176.818 176.300 0.022 0.000 1.038 128 M CA -0.016 55.273 55.300 -0.018 0.000 0.946 128 M CB 1.929 34.492 32.600 -0.060 0.000 1.984 128 M HN 0.517 nan 8.290 nan 0.000 0.482 129 S N 3.994 119.691 115.700 -0.006 0.000 2.423 129 S HA 0.057 4.527 4.470 -0.000 0.000 0.231 129 S C 0.551 175.152 174.600 0.002 0.000 1.014 129 S CA 0.712 58.919 58.200 0.012 0.000 0.965 129 S CB -0.094 63.101 63.200 -0.009 0.000 0.785 129 S HN 0.805 nan 8.310 nan 0.000 0.495 130 R N -0.360 120.075 120.500 -0.109 0.000 2.764 130 R HA 0.694 5.034 4.340 -0.000 0.000 0.270 130 R C -3.646 172.324 176.300 -0.550 0.000 1.014 130 R CA -2.259 53.659 56.100 -0.303 0.000 0.904 130 R CB 0.083 30.256 30.300 -0.212 0.000 1.236 130 R HN -0.038 nan 8.270 nan 0.000 0.466 131 P HA 0.122 nan 4.420 nan 0.000 0.274 131 P C -0.872 176.174 177.300 -0.423 0.000 1.260 131 P CA -0.274 62.369 63.100 -0.762 0.000 0.793 131 P CB 0.284 31.540 31.700 -0.740 0.000 1.048 132 F N -0.568 119.304 119.950 -0.131 0.000 2.418 132 F HA 0.344 4.871 4.527 -0.000 0.000 0.341 132 F C 1.795 177.557 175.800 -0.065 0.000 1.120 132 F CA 0.295 58.251 58.000 -0.072 0.000 1.232 132 F CB 0.231 39.206 39.000 -0.042 0.000 1.175 132 F HN 0.271 nan 8.300 nan 0.000 0.569 133 G N 1.824 110.719 108.800 0.159 0.000 3.949 133 G HA2 0.418 4.378 3.960 -0.000 0.000 0.295 133 G HA3 0.418 4.378 3.960 -0.000 0.000 0.295 133 G C -1.240 173.711 174.900 0.084 0.000 1.286 133 G CA -0.113 45.038 45.100 0.084 0.000 1.171 133 G HN 0.513 nan 8.290 nan 0.000 0.586 134 V N -0.379 119.595 119.914 0.099 0.000 2.924 134 V HA 0.790 4.910 4.120 -0.000 0.000 0.300 134 V C -0.903 175.221 176.094 0.050 0.000 1.227 134 V CA -0.490 61.844 62.300 0.057 0.000 0.954 134 V CB 1.779 33.617 31.823 0.026 0.000 1.055 134 V HN 0.556 nan 8.190 nan 0.000 0.429 135 A N 6.504 129.366 122.820 0.069 0.000 2.282 135 A HA 0.969 5.289 4.320 -0.000 0.000 0.319 135 A C -1.045 176.591 177.584 0.087 0.000 1.121 135 A CA -0.660 51.443 52.037 0.110 0.000 0.836 135 A CB 1.155 20.301 19.000 0.245 0.000 1.146 135 A HN 0.965 nan 8.150 nan 0.000 0.494 136 L N 0.774 122.065 121.223 0.112 0.000 2.388 136 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 136 L C -1.041 175.919 176.870 0.150 0.000 0.998 136 L CA -0.441 54.444 54.840 0.075 0.000 0.817 136 L CB 2.002 44.057 42.059 -0.007 0.000 1.338 136 L HN 0.558 nan 8.230 nan 0.000 0.414 137 L N 3.978 125.254 121.223 0.089 0.000 2.294 137 L HA 0.531 4.871 4.340 -0.000 0.000 0.283 137 L C -0.699 176.223 176.870 0.087 0.000 1.015 137 L CA -0.312 54.589 54.840 0.100 0.000 0.831 137 L CB 1.606 43.684 42.059 0.031 0.000 1.217 137 L HN 0.459 nan 8.230 nan 0.000 0.420 138 I N 3.435 124.089 120.570 0.140 0.000 2.330 138 I HA 0.547 4.717 4.170 -0.000 0.000 0.289 138 I C 0.131 176.356 176.117 0.179 0.000 1.001 138 I CA -0.261 61.105 61.300 0.110 0.000 1.193 138 I CB 1.740 39.785 38.000 0.074 0.000 1.345 138 I HN 0.582 nan 8.210 nan 0.000 0.461 139 A N 4.768 127.662 122.820 0.124 0.000 2.365 139 A HA 0.984 5.304 4.320 -0.000 0.000 0.318 139 A C -0.172 177.508 177.584 0.160 0.000 1.091 139 A CA -0.404 51.731 52.037 0.163 0.000 0.763 139 A CB 1.708 20.801 19.000 0.155 0.000 1.248 139 A HN 0.846 nan 8.150 nan 0.000 0.442 140 G N 0.256 109.182 108.800 0.211 0.000 2.554 140 G HA2 0.554 4.514 3.960 -0.000 0.000 0.306 140 G HA3 0.554 4.514 3.960 -0.000 0.000 0.306 140 G C -1.750 173.328 174.900 0.296 0.000 1.320 140 G CA -0.403 44.822 45.100 0.208 0.000 0.800 140 G HN 1.098 nan 8.290 nan 0.000 0.481 141 H N 0.134 119.293 119.070 0.149 0.000 2.930 141 H HA 0.637 5.193 4.556 -0.000 0.000 0.371 141 H C -1.783 173.584 175.328 0.066 0.000 1.169 141 H CA -0.158 55.897 56.048 0.012 0.000 1.157 141 H CB 2.724 32.364 29.762 -0.203 0.000 1.789 141 H HN 0.783 nan 8.280 nan 0.000 0.547 142 D N 1.794 121.711 120.400 -0.805 0.000 2.654 142 D HA 0.320 4.960 4.640 -0.000 0.000 0.231 142 D C 0.485 176.450 176.300 -0.558 0.000 1.239 142 D CA -0.140 53.593 54.000 -0.445 0.000 0.790 142 D CB 0.975 41.698 40.800 -0.129 0.000 1.480 142 D HN 0.504 nan 8.370 nan 0.000 0.442 143 A N 1.579 124.245 122.820 -0.256 0.000 1.958 143 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 143 A C 1.231 178.747 177.584 -0.113 0.000 1.178 143 A CA 2.098 54.054 52.037 -0.134 0.000 0.642 143 A CB -0.967 18.004 19.000 -0.049 0.000 0.816 143 A HN 0.718 nan 8.150 nan 0.000 0.453 144 D N -1.138 119.199 120.400 -0.105 0.000 2.363 144 D HA 0.341 4.981 4.640 -0.000 0.000 0.226 144 D C 1.009 177.278 176.300 -0.052 0.000 1.020 144 D CA 0.795 54.760 54.000 -0.060 0.000 0.892 144 D CB 0.193 40.968 40.800 -0.041 0.000 0.900 144 D HN 0.504 nan 8.370 nan 0.000 0.531 145 G N -0.919 107.763 108.800 -0.196 0.000 3.195 145 G HA2 0.323 4.283 3.960 -0.000 0.000 0.217 145 G HA3 0.323 4.283 3.960 -0.000 0.000 0.217 145 G C -1.255 173.539 174.900 -0.176 0.000 1.166 145 G CA -0.802 44.154 45.100 -0.241 0.000 0.812 145 G HN -0.030 nan 8.290 nan 0.000 0.617 146 Y N 1.045 121.501 120.300 0.260 0.000 2.425 146 Y HA 0.487 5.037 4.550 0.000 0.000 0.331 146 Y C 0.854 176.818 175.900 0.107 0.000 1.157 146 Y CA 0.501 58.736 58.100 0.224 0.000 1.372 146 Y CB 0.796 39.383 38.460 0.212 0.000 1.253 146 Y HN 0.259 nan 8.280 nan 0.000 0.536 147 Q N 2.158 122.109 119.800 0.251 0.000 2.377 147 Q HA 0.621 4.961 4.340 -0.000 0.000 0.279 147 Q C -1.954 174.067 176.000 0.035 0.000 1.049 147 Q CA -1.134 54.709 55.803 0.068 0.000 0.825 147 Q CB 3.015 31.799 28.738 0.078 0.000 1.401 147 Q HN 0.551 nan 8.270 nan 0.000 0.404 148 L N 1.687 122.810 121.223 -0.166 0.000 2.409 148 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 148 L C -2.011 174.719 176.870 -0.234 0.000 0.980 148 L CA -0.144 54.654 54.840 -0.069 0.000 0.826 148 L CB 1.133 43.182 42.059 -0.016 0.000 1.268 148 L HN 0.550 nan 8.230 nan 0.000 0.407 149 F N 3.076 123.140 119.950 0.189 0.000 2.563 149 F HA 0.449 4.976 4.527 -0.000 0.000 0.316 149 F C -0.335 175.645 175.800 0.299 0.000 1.076 149 F CA -0.540 57.626 58.000 0.276 0.000 0.921 149 F CB 1.751 40.884 39.000 0.221 0.000 1.209 149 F HN 0.497 nan 8.300 nan 0.000 0.462 150 H N 1.850 121.204 119.070 0.474 0.000 2.685 150 H HA 0.741 5.297 4.556 0.000 0.000 0.307 150 H C -1.395 174.134 175.328 0.335 0.000 1.017 150 H CA -0.815 55.407 56.048 0.290 0.000 1.237 150 H CB 1.028 30.912 29.762 0.204 0.000 1.409 150 H HN 0.792 nan 8.280 nan 0.000 0.488 151 A N 5.484 128.383 122.820 0.131 0.000 2.260 151 A HA 0.326 4.646 4.320 -0.000 0.000 0.314 151 A C -0.351 177.169 177.584 -0.107 0.000 1.257 151 A CA -0.684 51.370 52.037 0.027 0.000 0.871 151 A CB 0.668 19.675 19.000 0.012 0.000 1.166 151 A HN 0.868 nan 8.150 nan 0.000 0.522 152 E N 2.755 122.881 120.200 -0.124 0.000 2.249 152 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 152 E C -2.065 174.560 176.600 0.041 0.000 0.950 152 E CA -1.952 54.403 56.400 -0.075 0.000 0.827 152 E CB 1.161 30.797 29.700 -0.106 0.000 1.220 152 E HN 0.333 nan 8.360 nan 0.000 0.411 153 P HA -0.120 nan 4.420 nan 0.000 0.236 153 P C 0.875 178.248 177.300 0.121 0.000 1.172 153 P CA 0.907 64.089 63.100 0.136 0.000 0.759 153 P CB 0.129 31.889 31.700 0.099 0.000 0.843 154 S N -2.201 113.557 115.700 0.096 0.000 2.496 154 S HA 0.195 4.665 4.470 -0.000 0.000 0.224 154 S C 1.818 176.486 174.600 0.113 0.000 0.996 154 S CA 0.716 58.976 58.200 0.101 0.000 0.927 154 S CB -0.986 62.261 63.200 0.079 0.000 0.774 154 S HN 0.260 nan 8.310 nan 0.000 0.524 155 G N 1.103 109.973 108.800 0.118 0.000 2.194 155 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 155 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 155 G C 0.265 175.255 174.900 0.150 0.000 0.987 155 G CA 0.242 45.417 45.100 0.125 0.000 0.635 155 G HN 1.236 nan 8.290 nan 0.000 0.520 156 T N -0.497 114.125 114.554 0.113 0.000 2.907 156 T HA 0.743 5.093 4.350 -0.000 0.000 0.284 156 T C -0.261 174.528 174.700 0.148 0.000 1.004 156 T CA -0.149 61.988 62.100 0.062 0.000 1.063 156 T CB 1.568 70.433 68.868 -0.004 0.000 0.992 156 T HN 1.470 nan 8.240 nan 0.000 0.483 157 F N 0.384 120.317 119.950 -0.028 0.000 2.561 157 F HA 0.727 5.254 4.527 -0.000 0.000 0.313 157 F C -1.669 174.208 175.800 0.129 0.000 1.126 157 F CA -1.709 56.331 58.000 0.065 0.000 0.918 157 F CB 0.933 39.947 39.000 0.024 0.000 1.199 157 F HN 0.534 nan 8.300 nan 0.000 0.444 158 Y N 2.191 122.655 120.300 0.272 0.000 2.457 158 Y HA 0.576 5.126 4.550 0.000 0.000 0.333 158 Y C 0.100 176.169 175.900 0.281 0.000 1.119 158 Y CA -0.856 57.334 58.100 0.150 0.000 1.143 158 Y CB 1.776 40.281 38.460 0.074 0.000 1.230 158 Y HN 0.724 nan 8.280 nan 0.000 0.469 159 R N 2.327 122.921 120.500 0.158 0.000 2.368 159 R HA 0.436 4.776 4.340 -0.000 0.000 0.302 159 R C -1.894 174.272 176.300 -0.224 0.000 1.002 159 R CA -0.302 55.698 56.100 -0.166 0.000 0.929 159 R CB 0.583 30.691 30.300 -0.320 0.000 1.073 159 R HN 0.698 nan 8.270 nan 0.000 0.464 160 Y N 1.281 121.465 120.300 -0.193 0.000 2.576 160 Y HA 0.258 4.808 4.550 -0.000 0.000 0.346 160 Y C 0.677 176.390 175.900 -0.313 0.000 1.018 160 Y CA -0.768 57.206 58.100 -0.211 0.000 1.050 160 Y CB 2.288 40.651 38.460 -0.162 0.000 1.280 160 Y HN 0.653 nan 8.280 nan 0.000 0.474 161 N N 0.518 119.022 118.700 -0.326 0.000 2.415 161 N HA 0.389 5.129 4.740 -0.000 0.000 0.176 161 N C -0.613 174.569 175.510 -0.546 0.000 1.042 161 N CA 0.585 53.232 53.050 -0.672 0.000 0.902 161 N CB 0.487 37.952 38.487 -1.704 0.000 0.986 161 N HN 0.572 nan 8.380 nan 0.000 0.447 162 A N 0.304 122.920 122.820 -0.341 0.000 2.605 162 A HA 0.694 5.014 4.320 -0.000 0.000 0.294 162 A C -1.581 175.905 177.584 -0.165 0.000 1.062 162 A CA -0.553 51.374 52.037 -0.182 0.000 0.682 162 A CB 1.668 20.586 19.000 -0.136 0.000 1.278 162 A HN -0.004 nan 8.150 nan 0.000 0.410 163 K N 0.023 120.290 120.400 -0.222 0.000 2.578 163 K HA 0.764 5.084 4.320 -0.000 0.000 0.269 163 K C -1.521 174.890 176.600 -0.314 0.000 0.941 163 K CA 0.518 56.553 56.287 -0.420 0.000 0.847 163 K CB 1.941 33.947 32.500 -0.823 0.000 1.397 163 K HN 1.956 nan 8.250 nan 0.000 0.422 164 A N 4.028 126.653 122.820 -0.325 0.000 2.356 164 A HA 0.834 5.154 4.320 -0.000 0.000 0.310 164 A C -0.920 176.501 177.584 -0.273 0.000 1.075 164 A CA -0.774 51.124 52.037 -0.232 0.000 0.746 164 A CB 0.340 19.252 19.000 -0.147 0.000 1.221 164 A HN 0.764 nan 8.150 nan 0.000 0.443 165 I N -0.576 119.862 120.570 -0.220 0.000 2.730 165 I HA 0.974 5.144 4.170 -0.000 0.000 0.298 165 I C 0.228 176.288 176.117 -0.096 0.000 1.089 165 I CA -0.389 60.796 61.300 -0.192 0.000 1.041 165 I CB 2.233 40.105 38.000 -0.214 0.000 1.235 165 I HN 1.634 nan 8.210 nan 0.000 0.423 166 G N 3.119 111.884 108.800 -0.059 0.000 2.384 166 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.668 166 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.668 166 G C 0.311 175.195 174.900 -0.027 0.000 1.280 166 G CA -0.051 45.031 45.100 -0.032 0.000 0.992 166 G HN 1.382 nan 8.290 nan 0.000 0.512 167 S N -1.146 114.544 115.700 -0.017 0.000 2.380 167 S HA 0.024 4.494 4.470 -0.000 0.000 0.229 167 S C 2.104 176.693 174.600 -0.019 0.000 1.043 167 S CA 2.377 60.568 58.200 -0.014 0.000 1.038 167 S CB -0.423 62.771 63.200 -0.010 0.000 0.872 167 S HN 2.276 nan 8.310 nan 0.000 0.456 168 G N 0.811 109.596 108.800 -0.025 0.000 3.702 168 G HA2 0.393 4.353 3.960 -0.000 0.000 0.288 168 G HA3 0.393 4.353 3.960 -0.000 0.000 0.288 168 G C 1.061 175.938 174.900 -0.038 0.000 1.193 168 G CA 0.274 45.358 45.100 -0.026 0.000 0.952 168 G HN 0.639 nan 8.290 nan 0.000 0.544 169 S N 1.180 116.851 115.700 -0.047 0.000 2.355 169 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 169 S C 2.099 176.664 174.600 -0.059 0.000 1.031 169 S CA 1.369 59.527 58.200 -0.069 0.000 0.993 169 S CB -0.208 62.938 63.200 -0.090 0.000 0.859 169 S HN 0.462 nan 8.310 nan 0.000 0.453 170 E N 2.581 122.758 120.200 -0.040 0.000 2.085 170 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 170 E C 2.133 178.719 176.600 -0.024 0.000 0.994 170 E CA 1.605 57.988 56.400 -0.029 0.000 0.801 170 E CB -1.464 28.226 29.700 -0.017 0.000 0.743 170 E HN 0.564 nan 8.360 nan 0.000 0.453 171 G N 1.535 110.322 108.800 -0.022 0.000 2.434 171 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.214 171 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.214 171 G C 1.897 176.785 174.900 -0.019 0.000 1.202 171 G CA 1.790 46.880 45.100 -0.017 0.000 0.788 171 G HN 0.508 nan 8.290 nan 0.000 0.539 172 A N 0.152 122.955 122.820 -0.028 0.000 1.940 172 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 172 A C 2.327 179.891 177.584 -0.033 0.000 1.176 172 A CA 2.430 54.449 52.037 -0.030 0.000 0.631 172 A CB -0.502 18.473 19.000 -0.043 0.000 0.814 172 A HN 0.428 nan 8.150 nan 0.000 0.446 173 Q N -0.250 119.521 119.800 -0.048 0.000 2.124 173 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 173 Q C 2.039 178.028 176.000 -0.018 0.000 0.977 173 Q CA 2.016 57.788 55.803 -0.051 0.000 0.850 173 Q CB -0.608 28.088 28.738 -0.069 0.000 0.901 173 Q HN 0.575 nan 8.270 nan 0.000 0.429 174 A N -0.113 122.700 122.820 -0.011 0.000 1.933 174 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 174 A C 2.022 179.614 177.584 0.013 0.000 1.175 174 A CA 1.732 53.770 52.037 0.002 0.000 0.628 174 A CB -0.650 18.350 19.000 0.000 0.000 0.814 174 A HN 0.425 nan 8.150 nan 0.000 0.444 175 E N 0.199 120.404 120.200 0.009 0.000 2.031 175 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 175 E C 1.891 178.514 176.600 0.037 0.000 0.994 175 E CA 1.267 57.678 56.400 0.018 0.000 0.800 175 E CB -0.423 29.282 29.700 0.009 0.000 0.752 175 E HN 0.586 nan 8.360 nan 0.000 0.447 176 L N 0.171 121.415 121.223 0.036 0.000 2.129 176 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 176 L C 2.378 179.316 176.870 0.113 0.000 1.087 176 L CA 0.463 55.347 54.840 0.073 0.000 0.757 176 L CB -0.497 41.582 42.059 0.032 0.000 0.896 176 L HN 0.269 nan 8.230 nan 0.000 0.434 177 L N 0.276 121.543 121.223 0.074 0.000 2.042 177 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 177 L C 2.251 179.187 176.870 0.110 0.000 1.076 177 L CA 1.914 56.806 54.840 0.086 0.000 0.749 177 L CB -1.068 41.020 42.059 0.048 0.000 0.893 177 L HN 0.446 nan 8.230 nan 0.000 0.432 178 N N -0.743 118.006 118.700 0.081 0.000 2.368 178 N HA -0.092 4.648 4.740 -0.000 0.000 0.176 178 N C 1.570 177.122 175.510 0.070 0.000 1.021 178 N CA 0.579 53.669 53.050 0.067 0.000 0.888 178 N CB 0.118 38.629 38.487 0.040 0.000 0.995 178 N HN 0.354 nan 8.380 nan 0.000 0.437 179 E N 0.002 120.252 120.200 0.083 0.000 2.158 179 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 179 E C 0.737 177.384 176.600 0.078 0.000 0.982 179 E CA 0.095 56.534 56.400 0.066 0.000 0.823 179 E CB -0.047 29.690 29.700 0.062 0.000 0.766 179 E HN 0.330 nan 8.360 nan 0.000 0.468 185 T N -1.394 113.117 114.554 -0.072 0.000 2.927 185 T HA 0.402 4.752 4.350 -0.000 0.000 0.281 185 T C 0.746 175.422 174.700 -0.041 0.000 0.998 185 T CA -0.643 61.427 62.100 -0.051 0.000 1.019 185 T CB 1.594 70.437 68.868 -0.041 0.000 1.061 185 T HN 0.492 nan 8.240 nan 0.000 0.518 186 L N 1.053 122.252 121.223 -0.040 0.000 2.042 186 L HA -0.000 4.340 4.340 -0.000 0.000 0.210 186 L C 2.633 179.503 176.870 -0.001 0.000 1.076 186 L CA 1.842 56.664 54.840 -0.030 0.000 0.749 186 L CB -0.771 41.267 42.059 -0.035 0.000 0.893 186 L HN 0.723 nan 8.230 nan 0.000 0.432 187 K N -0.438 119.959 120.400 -0.004 0.000 2.103 187 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 187 K C 1.958 178.560 176.600 0.004 0.000 1.048 187 K CA 1.876 58.166 56.287 0.005 0.000 0.930 187 K CB -0.143 32.352 32.500 -0.009 0.000 0.716 187 K HN 0.555 nan 8.250 nan 0.000 0.444 188 E N 0.438 120.631 120.200 -0.011 0.000 2.031 188 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 188 E C 2.092 178.691 176.600 -0.001 0.000 0.994 188 E CA 1.077 57.468 56.400 -0.015 0.000 0.800 188 E CB -0.164 29.514 29.700 -0.037 0.000 0.752 188 E HN 0.286 nan 8.360 nan 0.000 0.447 189 A N 1.657 124.479 122.820 0.003 0.000 1.917 189 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 189 A C 1.959 179.557 177.584 0.022 0.000 1.182 189 A CA 1.836 53.887 52.037 0.024 0.000 0.633 189 A CB -0.571 18.448 19.000 0.031 0.000 0.819 189 A HN 0.220 nan 8.150 nan 0.000 0.448 190 E N -0.597 119.619 120.200 0.028 0.000 2.023 190 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 190 E C 1.923 178.541 176.600 0.030 0.000 1.003 190 E CA 1.309 57.734 56.400 0.042 0.000 0.809 190 E CB -0.335 29.424 29.700 0.099 0.000 0.755 190 E HN 0.399 nan 8.360 nan 0.000 0.449 191 L N 0.691 121.929 121.223 0.026 0.000 2.012 191 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 191 L C 2.435 179.312 176.870 0.012 0.000 1.073 191 L CA 1.291 56.141 54.840 0.017 0.000 0.748 191 L CB -1.195 40.870 42.059 0.010 0.000 0.891 191 L HN 0.219 nan 8.230 nan 0.000 0.431 192 L N -0.904 120.327 121.223 0.013 0.000 2.043 192 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 192 L C 2.501 179.379 176.870 0.014 0.000 1.075 192 L CA 1.572 56.422 54.840 0.016 0.000 0.752 192 L CB -0.685 41.390 42.059 0.026 0.000 0.891 192 L HN 0.041 nan 8.230 nan 0.000 0.432 193 V N -1.166 118.753 119.914 0.009 0.000 2.379 193 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 193 V C 2.447 178.536 176.094 -0.008 0.000 1.044 193 V CA 1.231 63.529 62.300 -0.004 0.000 1.036 193 V CB -0.437 31.375 31.823 -0.018 0.000 0.664 193 V HN 0.358 nan 8.190 nan 0.000 0.453 194 L N 0.251 121.473 121.223 -0.002 0.000 2.083 194 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 194 L C 2.373 179.243 176.870 0.000 0.000 1.083 194 L CA 1.940 56.780 54.840 0.000 0.000 0.752 194 L CB -0.913 41.153 42.059 0.011 0.000 0.899 194 L HN 0.310 nan 8.230 nan 0.000 0.433 195 K N -0.572 119.830 120.400 0.002 0.000 1.984 195 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 195 K C 1.994 178.594 176.600 -0.001 0.000 1.046 195 K CA 1.353 57.641 56.287 0.002 0.000 0.934 195 K CB -0.026 32.476 32.500 0.004 0.000 0.717 195 K HN 0.162 nan 8.250 nan 0.000 0.438 196 I N 2.097 122.666 120.570 -0.001 0.000 2.264 196 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 196 I C 2.396 178.507 176.117 -0.011 0.000 1.111 196 I CA 1.194 62.490 61.300 -0.005 0.000 1.382 196 I CB -1.245 36.751 38.000 -0.007 0.000 1.060 196 I HN 0.257 nan 8.210 nan 0.000 0.418 197 L N 0.540 121.756 121.223 -0.012 0.000 2.017 197 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 197 L C 2.678 179.542 176.870 -0.010 0.000 1.073 197 L CA 1.533 56.364 54.840 -0.015 0.000 0.745 197 L CB -0.571 41.478 42.059 -0.016 0.000 0.894 197 L HN 0.246 nan 8.230 nan 0.000 0.432 198 K N -0.080 120.316 120.400 -0.007 0.000 2.103 198 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 198 K C 2.082 178.680 176.600 -0.005 0.000 1.048 198 K CA 1.498 57.782 56.287 -0.004 0.000 0.930 198 K CB 0.034 32.533 32.500 -0.002 0.000 0.716 198 K HN 0.405 nan 8.250 nan 0.000 0.444 199 Q N -0.075 119.722 119.800 -0.005 0.000 2.079 199 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 199 Q C 2.112 178.107 176.000 -0.007 0.000 0.974 199 Q CA 1.695 57.495 55.803 -0.005 0.000 0.840 199 Q CB 0.114 28.850 28.738 -0.005 0.000 0.898 199 Q HN 0.375 nan 8.270 nan 0.000 0.430 200 V N -2.828 117.080 119.914 -0.010 0.000 3.354 200 V HA 0.122 4.242 4.120 -0.000 0.000 0.258 200 V C 1.050 177.138 176.094 -0.010 0.000 1.159 200 V CA 0.194 62.487 62.300 -0.011 0.000 1.125 200 V CB -0.283 31.530 31.823 -0.016 0.000 0.774 200 V HN 0.132 nan 8.190 nan 0.000 0.464 201 M N 1.694 121.288 119.600 -0.009 0.000 2.245 201 M HA 0.239 4.719 4.480 -0.000 0.000 0.344 201 M C 0.643 176.939 176.300 -0.006 0.000 1.170 201 M CA 0.288 55.584 55.300 -0.008 0.000 1.135 201 M CB 0.466 33.062 32.600 -0.007 0.000 1.574 201 M HN 0.299 nan 8.290 nan 0.000 0.452 206 K N 1.909 122.308 120.400 -0.001 0.000 2.310 206 K HA 0.264 4.584 4.320 -0.000 0.000 0.290 206 K C 0.134 176.734 176.600 -0.000 0.000 1.077 206 K CA -0.321 55.965 56.287 -0.001 0.000 0.922 206 K CB 0.290 32.790 32.500 -0.000 0.000 1.057 206 K HN 0.573 nan 8.250 nan 0.000 0.479 207 L N 5.682 126.905 121.223 -0.000 0.000 2.559 207 L HA -0.047 4.293 4.340 -0.000 0.000 0.274 207 L C -0.466 176.405 176.870 0.003 0.000 1.205 207 L CA 0.582 55.423 54.840 0.000 0.000 0.907 207 L CB 0.149 42.208 42.059 -0.000 0.000 1.153 207 L HN 0.834 nan 8.230 nan 0.000 0.490 208 D N 3.781 124.183 120.400 0.004 0.000 2.610 208 D HA 0.124 4.764 4.640 -0.000 0.000 0.271 208 D C -0.913 175.392 176.300 0.008 0.000 1.174 208 D CA -0.744 53.260 54.000 0.006 0.000 0.949 208 D CB 0.723 41.526 40.800 0.005 0.000 1.430 208 D HN 0.499 nan 8.370 nan 0.000 0.467 209 E N 0.898 121.105 120.200 0.011 0.000 1.858 209 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 209 E C 0.187 176.796 176.600 0.014 0.000 1.172 209 E CA -0.075 56.334 56.400 0.016 0.000 1.127 209 E CB -1.189 28.522 29.700 0.019 0.000 1.084 209 E HN 0.803 nan 8.360 nan 0.000 0.455 210 A N 2.590 125.411 122.820 0.002 0.000 2.864 210 A HA -0.250 4.070 4.320 -0.000 0.000 0.544 210 A C -0.085 177.497 177.584 -0.003 0.000 2.022 210 A CA 1.328 53.364 52.037 -0.003 0.000 2.336 210 A CB -0.500 18.498 19.000 -0.004 0.000 1.428 210 A HN 0.863 nan 8.150 nan 0.000 0.609 211 Q N 0.243 120.034 119.800 -0.014 0.000 2.315 211 Q HA 0.748 5.088 4.340 -0.000 0.000 0.273 211 Q C -1.384 174.572 176.000 -0.073 0.000 1.053 211 Q CA -0.817 54.972 55.803 -0.023 0.000 0.817 211 Q CB 1.351 30.083 28.738 -0.010 0.000 1.326 211 Q HN 0.866 nan 8.270 nan 0.000 0.423 212 L N 1.669 122.813 121.223 -0.131 0.000 2.304 212 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 212 L C -0.421 176.093 176.870 -0.592 0.000 1.010 212 L CA -0.621 54.016 54.840 -0.338 0.000 0.813 212 L CB 2.115 43.944 42.059 -0.383 0.000 1.315 212 L HN 0.953 nan 8.230 nan 0.000 0.445 213 S N -0.372 114.834 115.700 -0.823 0.000 2.627 213 S HA 0.662 5.132 4.470 -0.000 0.000 0.268 213 S C -1.031 173.217 174.600 -0.587 0.000 1.130 213 S CA -0.791 56.934 58.200 -0.792 0.000 0.819 213 S CB 1.250 64.191 63.200 -0.431 0.000 1.100 213 S HN 1.041 nan 8.310 nan 0.000 0.465 214 C N 0.857 119.923 119.300 -0.391 0.000 3.314 214 C HA 0.910 5.370 4.460 -0.000 0.000 0.344 214 C C -1.598 173.372 174.990 -0.034 0.000 1.461 214 C CA -0.703 58.242 59.018 -0.122 0.000 1.249 214 C CB 0.861 28.601 27.740 0.000 0.000 1.632 214 C HN 1.318 nan 8.230 nan 0.000 0.452 215 I N 2.903 123.538 120.570 0.108 0.000 2.548 215 I HA 0.656 4.826 4.170 -0.000 0.000 0.287 215 I C -0.491 175.773 176.117 0.246 0.000 1.103 215 I CA 0.301 61.735 61.300 0.225 0.000 1.049 215 I CB 1.837 40.053 38.000 0.360 0.000 1.232 215 I HN 1.214 nan 8.210 nan 0.000 0.429 216 T N 3.125 117.819 114.554 0.233 0.000 2.887 216 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 216 T C 0.860 175.690 174.700 0.218 0.000 1.021 216 T CA -0.770 61.494 62.100 0.274 0.000 1.000 216 T CB 2.524 71.461 68.868 0.114 0.000 1.034 216 T HN 0.731 nan 8.240 nan 0.000 0.467 217 K N 0.652 121.111 120.400 0.099 0.000 2.113 217 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 217 K C 2.093 178.676 176.600 -0.028 0.000 1.047 217 K CA 1.639 57.792 56.287 -0.224 0.000 0.928 217 K CB -0.088 32.054 32.500 -0.597 0.000 0.716 217 K HN 0.769 nan 8.250 nan 0.000 0.446 218 Q N 0.207 120.019 119.800 0.020 0.000 2.016 218 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 218 Q C 0.434 176.461 176.000 0.044 0.000 0.978 218 Q CA 2.246 58.066 55.803 0.028 0.000 0.833 218 Q CB 0.193 28.948 28.738 0.027 0.000 0.895 218 Q HN 0.416 nan 8.270 nan 0.000 0.427 219 D N -1.016 119.419 120.400 0.058 0.000 2.398 219 D HA 0.260 4.900 4.640 -0.000 0.000 0.210 219 D C 0.365 176.721 176.300 0.094 0.000 1.094 219 D CA 0.588 54.625 54.000 0.061 0.000 0.839 219 D CB 0.975 41.798 40.800 0.039 0.000 0.963 219 D HN 0.492 nan 8.370 nan 0.000 0.506 220 G N 1.302 110.180 108.800 0.130 0.000 2.645 220 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.239 220 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.239 220 G C -0.417 174.610 174.900 0.212 0.000 1.331 220 G CA -0.619 44.598 45.100 0.194 0.000 0.890 220 G HN 0.264 nan 8.290 nan 0.000 0.572 221 F N 2.070 122.085 119.950 0.109 0.000 2.504 221 F HA 0.624 5.151 4.527 -0.000 0.000 0.369 221 F C 0.469 176.320 175.800 0.085 0.000 1.082 221 F CA -0.024 58.029 58.000 0.089 0.000 1.216 221 F CB 0.595 39.633 39.000 0.062 0.000 1.108 221 F HN 0.379 nan 8.300 nan 0.000 0.554 222 K N 7.832 127.831 120.400 -0.668 0.000 2.464 222 K HA 0.449 4.769 4.320 -0.000 0.000 0.253 222 K C -1.099 175.144 176.600 -0.594 0.000 0.933 222 K CA -0.601 55.426 56.287 -0.435 0.000 0.801 222 K CB 2.529 34.972 32.500 -0.096 0.000 1.271 222 K HN 0.632 nan 8.250 nan 0.000 0.430 223 I N 3.258 123.638 120.570 -0.317 0.000 2.312 223 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 223 I C 0.039 176.202 176.117 0.077 0.000 1.008 223 I CA -0.848 60.346 61.300 -0.176 0.000 1.226 223 I CB 0.528 38.498 38.000 -0.050 0.000 1.371 223 I HN 0.383 nan 8.210 nan 0.000 0.468 224 Y N 5.286 125.510 120.300 -0.126 0.000 2.620 224 Y HA -0.043 4.507 4.550 -0.000 0.000 0.330 224 Y C 1.036 176.906 175.900 -0.050 0.000 1.186 224 Y CA -1.113 56.939 58.100 -0.080 0.000 1.467 224 Y CB 0.414 38.834 38.460 -0.067 0.000 1.262 224 Y HN 0.576 nan 8.280 nan 0.000 0.550 225 D N 2.245 122.705 120.400 0.100 0.000 2.358 225 D HA -0.033 4.607 4.640 -0.000 0.000 0.244 225 D C 0.126 176.458 176.300 0.052 0.000 1.163 225 D CA -0.355 53.678 54.000 0.053 0.000 0.945 225 D CB 0.681 41.494 40.800 0.021 0.000 1.152 225 D HN 0.628 nan 8.370 nan 0.000 0.451 226 N N 0.145 118.867 118.700 0.037 0.000 2.091 226 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 226 N C 1.181 176.705 175.510 0.022 0.000 1.021 226 N CA 1.398 54.467 53.050 0.030 0.000 0.862 226 N CB -0.029 38.470 38.487 0.021 0.000 1.018 226 N HN 0.473 nan 8.380 nan 0.000 0.429 227 E N 1.037 121.243 120.200 0.010 0.000 2.077 227 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 227 E C 1.801 178.396 176.600 -0.008 0.000 0.989 227 E CA 0.972 57.371 56.400 -0.001 0.000 0.800 227 E CB -0.043 29.652 29.700 -0.009 0.000 0.746 227 E HN 0.291 nan 8.360 nan 0.000 0.452 228 K N -0.111 120.279 120.400 -0.017 0.000 2.057 228 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 228 K C 1.870 178.466 176.600 -0.006 0.000 1.049 228 K CA 1.705 57.962 56.287 -0.051 0.000 0.931 228 K CB -0.095 32.330 32.500 -0.126 0.000 0.714 228 K HN 0.078 nan 8.250 nan 0.000 0.440 229 T N 0.614 115.201 114.554 0.056 0.000 2.812 229 T HA -0.036 4.314 4.350 -0.000 0.000 0.264 229 T C 1.844 176.570 174.700 0.044 0.000 1.042 229 T CA 1.067 63.221 62.100 0.089 0.000 1.140 229 T CB -0.286 68.644 68.868 0.103 0.000 0.870 229 T HN 0.407 nan 8.240 nan 0.000 0.445 230 A N 1.914 124.750 122.820 0.026 0.000 1.927 230 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 230 A C 2.166 179.756 177.584 0.009 0.000 1.185 230 A CA 2.025 54.070 52.037 0.015 0.000 0.639 230 A CB -0.651 18.354 19.000 0.009 0.000 0.820 230 A HN 0.620 nan 8.150 nan 0.000 0.451 231 E N -0.402 119.800 120.200 0.002 0.000 2.077 231 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 231 E C 1.940 178.540 176.600 0.000 0.000 0.989 231 E CA 1.107 57.504 56.400 -0.005 0.000 0.800 231 E CB -0.302 29.388 29.700 -0.017 0.000 0.746 231 E HN 0.630 nan 8.360 nan 0.000 0.452 232 L N 1.059 122.288 121.223 0.010 0.000 2.191 232 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 232 L C 1.532 178.414 176.870 0.019 0.000 1.103 232 L CA 0.355 55.207 54.840 0.020 0.000 0.769 232 L CB -0.163 41.927 42.059 0.051 0.000 0.908 232 L HN 0.098 nan 8.230 nan 0.000 0.438 236 E N 1.462 121.662 120.200 -0.000 0.000 2.204 236 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 236 E C 1.758 178.358 176.600 -0.000 0.000 0.990 236 E CA 1.001 57.400 56.400 -0.002 0.000 0.821 236 E CB 0.168 29.867 29.700 -0.002 0.000 0.750 236 E HN 0.392 nan 8.360 nan 0.000 0.477 237 L N 0.819 122.044 121.223 0.003 0.000 2.068 237 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 237 L C 2.566 179.436 176.870 0.001 0.000 1.076 237 L CA 1.402 56.243 54.840 0.002 0.000 0.753 237 L CB -0.399 41.663 42.059 0.005 0.000 0.910 237 L HN 0.114 nan 8.230 nan 0.000 0.439 238 K N 0.186 120.586 120.400 0.001 0.000 2.074 238 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 238 K C 1.766 178.365 176.600 -0.002 0.000 1.048 238 K CA 1.920 58.207 56.287 -0.000 0.000 0.926 238 K CB 0.010 32.510 32.500 -0.000 0.000 0.713 238 K HN 0.426 nan 8.250 nan 0.000 0.444 239 E N 0.213 120.412 120.200 -0.002 0.000 2.047 239 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 239 E C 1.930 178.528 176.600 -0.004 0.000 0.987 239 E CA 1.189 57.587 56.400 -0.003 0.000 0.799 239 E CB 0.115 29.813 29.700 -0.004 0.000 0.752 239 E HN 0.267 nan 8.360 nan 0.000 0.449 240 K N 0.629 121.026 120.400 -0.004 0.000 2.283 240 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 240 K C 1.895 178.493 176.600 -0.004 0.000 1.048 240 K CA 0.768 57.052 56.287 -0.005 0.000 0.948 240 K CB 0.091 32.588 32.500 -0.006 0.000 0.742 240 K HN 0.182 nan 8.250 nan 0.000 0.458 241 E N 0.594 120.792 120.200 -0.003 0.000 2.060 241 E HA -0.068 4.282 4.350 -0.000 0.000 0.189 241 E C 1.963 178.562 176.600 -0.003 0.000 0.974 241 E CA 0.702 57.100 56.400 -0.003 0.000 0.808 241 E CB 0.009 29.708 29.700 -0.002 0.000 0.768 241 E HN 0.240 nan 8.360 nan 0.000 0.453 242 A N 1.397 124.215 122.820 -0.003 0.000 2.172 242 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 242 A C 2.208 179.790 177.584 -0.003 0.000 1.154 242 A CA 1.133 53.168 52.037 -0.003 0.000 0.701 242 A CB -0.336 18.663 19.000 -0.003 0.000 0.789 242 A HN 0.234 nan 8.150 nan 0.000 0.465 243 A N -1.616 121.202 122.820 -0.004 0.000 2.209 243 A HA 0.280 4.600 4.320 -0.000 0.000 0.212 243 A C 0.742 178.323 177.584 -0.005 0.000 1.158 243 A CA 0.991 53.025 52.037 -0.005 0.000 0.742 243 A CB -0.027 18.969 19.000 -0.005 0.000 0.790 243 A HN 0.407 nan 8.150 nan 0.000 0.472 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440