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 3nzw_1_R 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 0.000 176.292 176.300 -0.013 0.000 2.045 9 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 9 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 10 R N 0.239 120.730 120.500 -0.016 0.000 2.564 10 R HA 0.641 4.981 4.340 0.000 0.000 0.284 10 R C 0.518 176.823 176.300 0.009 0.000 1.031 10 R CA -0.223 55.871 56.100 -0.010 0.000 0.904 10 R CB 1.545 31.815 30.300 -0.051 0.000 1.199 10 R HN 0.445 nan 8.270 nan 0.000 0.443 11 G N 1.072 109.887 108.800 0.025 0.000 2.378 11 G HA2 -0.191 3.769 3.960 0.000 0.000 0.334 11 G HA3 -0.191 3.769 3.960 0.000 0.000 0.334 11 G C 0.443 175.375 174.900 0.053 0.000 1.339 11 G CA 0.742 45.861 45.100 0.031 0.000 1.158 11 G HN 0.995 nan 8.290 nan 0.000 0.636 12 E N -2.259 117.920 120.200 -0.034 0.000 4.809 12 E HA -0.402 3.948 4.350 0.000 0.000 0.177 12 E C 0.663 177.246 176.600 -0.027 0.000 0.994 12 E CA 2.474 58.859 56.400 -0.025 0.000 1.398 12 E CB -0.662 29.024 29.700 -0.023 0.000 1.720 12 E HN 1.820 nan 8.360 nan 0.000 0.335 13 S N -2.140 113.606 115.700 0.076 0.000 2.514 13 S HA 0.205 4.675 4.470 0.000 0.000 0.296 13 S C -0.285 174.233 174.600 -0.136 0.000 0.634 13 S CA -0.025 58.147 58.200 -0.047 0.000 1.427 13 S CB -0.227 62.833 63.200 -0.233 0.000 1.730 13 S HN 0.377 nan 8.310 nan 0.000 0.457 14 D N -0.186 120.170 120.400 -0.073 0.000 5.004 14 D HA 0.167 4.807 4.640 0.000 0.000 0.132 14 D C -1.127 175.141 176.300 -0.052 0.000 0.647 14 D CA 0.888 54.870 54.000 -0.030 0.000 0.939 14 D CB -1.149 39.666 40.800 0.025 0.000 0.696 14 D HN 0.878 nan 8.370 nan 0.000 0.599 15 F N 0.172 120.134 119.950 0.020 0.000 2.619 15 F HA 0.529 5.056 4.527 0.000 0.000 0.308 15 F C 0.213 175.871 175.800 -0.238 0.000 1.097 15 F CA -0.490 57.427 58.000 -0.137 0.000 0.953 15 F CB 1.964 40.913 39.000 -0.085 0.000 1.287 15 F HN 0.275 nan 8.300 nan 0.000 0.446 16 S N 1.374 116.858 115.700 -0.361 0.000 2.681 16 S HA 0.476 4.946 4.470 0.000 0.000 0.270 16 S C -2.296 172.257 174.600 -0.079 0.000 1.209 16 S CA -1.157 56.748 58.200 -0.490 0.000 0.988 16 S CB 1.410 64.105 63.200 -0.843 0.000 1.006 16 S HN 0.386 nan 8.310 nan 0.000 0.558 17 P HA 0.049 nan 4.420 nan 0.000 0.244 17 P C 0.669 177.954 177.300 -0.024 0.000 1.211 17 P CA 0.492 63.603 63.100 0.017 0.000 0.760 17 P CB -0.435 31.298 31.700 0.055 0.000 0.961 18 S N -1.245 114.256 115.700 -0.330 0.000 2.845 18 S HA -0.019 4.451 4.470 0.000 0.000 0.246 18 S C 2.010 176.504 174.600 -0.177 0.000 0.987 18 S CA 0.547 58.637 58.200 -0.184 0.000 1.012 18 S CB -1.827 61.295 63.200 -0.130 0.000 0.793 18 S HN 0.342 nan 8.310 nan 0.000 0.544 19 G N 2.366 111.111 108.800 -0.092 0.000 2.650 19 G HA2 -0.523 3.437 3.960 0.000 0.000 0.246 19 G HA3 -0.523 3.437 3.960 0.000 0.000 0.246 19 G C 0.282 175.202 174.900 0.034 0.000 0.999 19 G CA 0.997 46.017 45.100 -0.135 0.000 0.671 19 G HN 1.109 nan 8.290 nan 0.000 0.579 20 N N 0.419 119.123 118.700 0.006 0.000 2.028 20 N HA 0.027 4.767 4.740 0.000 0.000 0.268 20 N C 0.552 176.063 175.510 0.002 0.000 1.217 20 N CA 1.002 54.054 53.050 0.004 0.000 0.849 20 N CB -0.255 38.233 38.487 0.002 0.000 1.050 20 N HN 1.452 nan 8.380 nan 0.000 0.479 21 L N -1.532 119.607 121.223 -0.140 0.000 3.147 21 L HA -0.283 4.057 4.340 0.000 0.000 0.550 21 L C 0.800 177.503 176.870 -0.280 0.000 1.001 21 L CA 0.174 54.851 54.840 -0.272 0.000 1.283 21 L CB -0.975 40.970 42.059 -0.190 0.000 1.248 21 L HN 0.591 nan 8.230 nan 0.000 0.613 22 F N 0.638 120.424 119.950 -0.274 0.000 2.045 22 F HA -0.349 4.178 4.527 0.000 0.000 0.297 22 F C 2.422 177.739 175.800 -0.805 0.000 1.114 22 F CA 2.144 59.769 58.000 -0.625 0.000 1.207 22 F CB -0.257 38.418 39.000 -0.541 0.000 0.964 22 F HN 0.641 nan 8.300 nan 0.000 0.486 23 Q N 0.165 119.831 119.800 -0.223 0.000 2.152 23 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 23 Q C 2.506 178.385 176.000 -0.201 0.000 0.985 23 Q CA 1.543 57.227 55.803 -0.197 0.000 0.863 23 Q CB -0.888 27.748 28.738 -0.169 0.000 0.904 23 Q HN 0.365 nan 8.270 nan 0.000 0.422 24 V N 1.276 121.092 119.914 -0.165 0.000 2.379 24 V HA -0.189 3.931 4.120 0.000 0.000 0.245 24 V C 2.248 178.314 176.094 -0.046 0.000 1.044 24 V CA 1.520 63.760 62.300 -0.101 0.000 1.036 24 V CB -0.405 31.403 31.823 -0.026 0.000 0.664 24 V HN 0.243 nan 8.190 nan 0.000 0.453 25 E N -0.185 119.971 120.200 -0.074 0.000 2.051 25 E HA -0.193 4.157 4.350 0.000 0.000 0.192 25 E C 2.221 178.914 176.600 0.156 0.000 0.991 25 E CA 1.487 57.897 56.400 0.016 0.000 0.799 25 E CB -0.495 29.199 29.700 -0.010 0.000 0.748 25 E HN 0.663 nan 8.360 nan 0.000 0.449 26 Y N 1.096 121.429 120.300 0.056 0.000 2.274 26 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 26 Y C 2.717 178.623 175.900 0.010 0.000 1.145 26 Y CA 0.650 58.773 58.100 0.039 0.000 1.203 26 Y CB -1.209 37.273 38.460 0.038 0.000 0.984 26 Y HN -0.005 nan 8.280 nan 0.000 0.533 27 S N -0.115 115.665 115.700 0.134 0.000 2.368 27 S HA -0.141 4.329 4.470 0.000 0.000 0.225 27 S C 2.035 176.678 174.600 0.070 0.000 1.030 27 S CA 0.922 59.157 58.200 0.057 0.000 0.999 27 S CB -0.358 62.831 63.200 -0.018 0.000 0.844 27 S HN 0.235 nan 8.310 nan 0.000 0.459 28 L N 2.064 123.334 121.223 0.079 0.000 2.131 28 L HA 0.025 4.365 4.340 0.000 0.000 0.210 28 L C 2.588 179.506 176.870 0.080 0.000 1.092 28 L CA 1.574 56.463 54.840 0.081 0.000 0.759 28 L CB -1.009 41.100 42.059 0.084 0.000 0.903 28 L HN 0.296 nan 8.230 nan 0.000 0.435 29 E N -0.589 119.668 120.200 0.093 0.000 2.106 29 E HA -0.121 4.229 4.350 0.000 0.000 0.192 29 E C 2.292 178.921 176.600 0.049 0.000 0.984 29 E CA 1.239 57.682 56.400 0.072 0.000 0.806 29 E CB -0.223 29.523 29.700 0.077 0.000 0.750 29 E HN 0.454 nan 8.360 nan 0.000 0.458 30 A N 1.089 123.940 122.820 0.052 0.000 1.930 30 A HA -0.104 4.216 4.320 0.000 0.000 0.217 30 A C 2.269 179.875 177.584 0.036 0.000 1.175 30 A CA 0.827 52.886 52.037 0.036 0.000 0.627 30 A CB -0.561 18.461 19.000 0.037 0.000 0.815 30 A HN 0.172 nan 8.150 nan 0.000 0.443 31 I N -0.657 119.942 120.570 0.047 0.000 2.493 31 I HA -0.226 3.944 4.170 0.000 0.000 0.254 31 I C 2.246 178.384 176.117 0.036 0.000 1.160 31 I CA 1.159 62.488 61.300 0.047 0.000 1.445 31 I CB -0.192 37.849 38.000 0.068 0.000 1.086 31 I HN 0.301 nan 8.210 nan 0.000 0.433 32 K N 0.772 121.192 120.400 0.034 0.000 2.148 32 K HA -0.050 4.270 4.320 0.000 0.000 0.204 32 K C 1.848 178.456 176.600 0.013 0.000 1.050 32 K CA 1.070 57.370 56.287 0.022 0.000 0.942 32 K CB -0.034 32.480 32.500 0.024 0.000 0.724 32 K HN 0.330 nan 8.250 nan 0.000 0.446 33 L N 0.603 121.835 121.223 0.014 0.000 2.552 33 L HA 0.038 4.378 4.340 0.000 0.000 0.227 33 L C 1.334 178.208 176.870 0.007 0.000 1.146 33 L CA -0.315 54.530 54.840 0.008 0.000 0.858 33 L CB -0.578 41.485 42.059 0.008 0.000 0.969 33 L HN 0.099 nan 8.230 nan 0.000 0.451 34 G N -0.351 108.454 108.800 0.010 0.000 2.599 34 G HA2 0.250 4.210 3.960 0.000 0.000 0.264 34 G HA3 0.250 4.210 3.960 0.000 0.000 0.264 34 G C -0.011 174.889 174.900 0.001 0.000 1.200 34 G CA -0.388 44.717 45.100 0.007 0.000 0.896 34 G HN 0.105 nan 8.290 nan 0.000 0.536 35 S N -0.789 114.910 115.700 -0.001 0.000 2.579 35 S HA 0.272 4.742 4.470 0.000 0.000 0.275 35 S C 0.719 175.313 174.600 -0.012 0.000 1.345 35 S CA -0.253 57.944 58.200 -0.005 0.000 1.031 35 S CB 0.845 64.043 63.200 -0.004 0.000 0.892 35 S HN 0.644 nan 8.310 nan 0.000 0.529 36 T N 2.387 116.931 114.554 -0.017 0.000 2.919 36 T HA 0.521 4.871 4.350 0.000 0.000 0.302 36 T C 0.051 174.733 174.700 -0.031 0.000 1.031 36 T CA -0.306 61.778 62.100 -0.028 0.000 1.127 36 T CB 0.694 69.544 68.868 -0.029 0.000 0.952 36 T HN 0.749 nan 8.240 nan 0.000 0.540 37 A N 3.104 125.897 122.820 -0.045 0.000 2.398 37 A HA 0.797 5.117 4.320 0.000 0.000 0.301 37 A C -0.925 176.617 177.584 -0.070 0.000 1.041 37 A CA -0.742 51.267 52.037 -0.045 0.000 0.711 37 A CB 0.990 19.970 19.000 -0.034 0.000 1.240 37 A HN 0.805 nan 8.150 nan 0.000 0.420 38 I N 1.322 121.855 120.570 -0.062 0.000 2.647 38 I HA 0.660 4.830 4.170 0.000 0.000 0.295 38 I C 0.373 176.455 176.117 -0.059 0.000 1.078 38 I CA -0.630 60.626 61.300 -0.074 0.000 1.048 38 I CB 2.783 40.749 38.000 -0.057 0.000 1.239 38 I HN 0.778 nan 8.210 nan 0.000 0.421 39 G N 6.133 114.892 108.800 -0.068 0.000 2.617 39 G HA2 0.833 4.793 3.960 0.000 0.000 0.306 39 G HA3 0.833 4.793 3.960 0.000 0.000 0.306 39 G C -1.245 173.637 174.900 -0.031 0.000 1.360 39 G CA -0.407 44.670 45.100 -0.038 0.000 0.983 39 G HN 0.451 nan 8.290 nan 0.000 0.496 40 I N 1.229 121.802 120.570 0.006 0.000 2.534 40 I HA 0.545 4.715 4.170 0.000 0.000 0.288 40 I C 0.131 176.293 176.117 0.076 0.000 1.077 40 I CA -0.990 60.342 61.300 0.053 0.000 1.051 40 I CB 2.313 40.378 38.000 0.109 0.000 1.234 40 I HN 0.598 nan 8.210 nan 0.000 0.425 41 A N 4.187 127.070 122.820 0.105 0.000 2.292 41 A HA 0.876 5.196 4.320 0.000 0.000 0.319 41 A C -0.080 177.652 177.584 0.246 0.000 1.206 41 A CA -0.368 51.746 52.037 0.129 0.000 0.835 41 A CB 1.007 20.066 19.000 0.098 0.000 1.164 41 A HN 0.750 nan 8.150 nan 0.000 0.505 42 T N -0.973 113.649 114.554 0.113 0.000 2.883 42 T HA 0.448 4.798 4.350 0.000 0.000 0.296 42 T C 0.207 174.931 174.700 0.041 0.000 1.117 42 T CA -0.819 61.342 62.100 0.101 0.000 1.006 42 T CB 1.358 70.233 68.868 0.012 0.000 1.191 42 T HN 0.478 nan 8.240 nan 0.000 0.508 43 K N 0.146 120.604 120.400 0.097 0.000 2.616 43 K HA 0.037 4.357 4.320 0.000 0.000 0.192 43 K C 0.935 177.599 176.600 0.107 0.000 1.031 43 K CA 0.795 57.186 56.287 0.173 0.000 1.004 43 K CB 0.023 32.605 32.500 0.137 0.000 0.810 43 K HN 0.641 nan 8.250 nan 0.000 0.497 44 E N -0.269 119.858 120.200 -0.121 0.000 2.630 44 E HA 0.136 4.486 4.350 0.000 0.000 0.218 44 E C 0.105 176.366 176.600 -0.564 0.000 0.977 44 E CA -0.366 55.919 56.400 -0.191 0.000 1.038 44 E CB 1.237 30.879 29.700 -0.096 0.000 1.051 44 E HN 0.334 nan 8.360 nan 0.000 0.487 45 G N -0.030 108.058 108.800 -1.186 0.000 2.353 45 G HA2 -0.022 3.938 3.960 0.000 0.000 0.424 45 G HA3 -0.022 3.938 3.960 0.000 0.000 0.424 45 G C -1.440 173.141 174.900 -0.532 0.000 1.320 45 G CA -0.922 43.399 45.100 -1.297 0.000 0.995 45 G HN -0.013 nan 8.290 nan 0.000 0.580 46 V N -0.251 119.534 119.914 -0.215 0.000 2.540 46 V HA 0.700 4.820 4.120 0.000 0.000 0.302 46 V C 0.243 176.325 176.094 -0.019 0.000 1.035 46 V CA -0.814 61.469 62.300 -0.029 0.000 0.873 46 V CB 1.608 33.487 31.823 0.093 0.000 0.992 46 V HN 0.872 nan 8.190 nan 0.000 0.428 47 V N 5.615 125.516 119.914 -0.023 0.000 2.483 47 V HA 0.542 4.662 4.120 0.000 0.000 0.295 47 V C -0.630 175.433 176.094 -0.052 0.000 1.035 47 V CA -0.578 61.683 62.300 -0.064 0.000 0.896 47 V CB 1.698 33.486 31.823 -0.059 0.000 0.986 47 V HN 0.570 nan 8.190 nan 0.000 0.447 48 L N 3.952 125.121 121.223 -0.090 0.000 2.376 48 L HA 0.865 5.205 4.340 0.000 0.000 0.275 48 L C 0.293 177.106 176.870 -0.094 0.000 0.987 48 L CA 0.182 54.993 54.840 -0.048 0.000 0.828 48 L CB 1.650 43.729 42.059 0.033 0.000 1.249 48 L HN 0.777 nan 8.230 nan 0.000 0.409 49 G N 2.457 111.216 108.800 -0.068 0.000 2.571 49 G HA2 0.727 4.687 3.960 0.000 0.000 0.304 49 G HA3 0.727 4.687 3.960 0.000 0.000 0.304 49 G C -1.472 173.403 174.900 -0.042 0.000 1.314 49 G CA -0.537 44.521 45.100 -0.070 0.000 0.975 49 G HN 0.628 nan 8.290 nan 0.000 0.485 50 V N -1.208 118.686 119.914 -0.034 0.000 3.114 50 V HA 0.751 4.871 4.120 0.000 0.000 0.308 50 V C -0.520 175.565 176.094 -0.016 0.000 1.168 50 V CA -1.224 61.064 62.300 -0.021 0.000 1.015 50 V CB 2.016 33.832 31.823 -0.011 0.000 1.050 50 V HN 0.857 nan 8.190 nan 0.000 0.433 51 E N 1.743 121.935 120.200 -0.013 0.000 2.089 51 E HA 0.304 4.654 4.350 0.000 0.000 0.284 51 E C 0.385 176.983 176.600 -0.005 0.000 1.023 51 E CA -0.551 55.844 56.400 -0.009 0.000 0.819 51 E CB 1.535 31.229 29.700 -0.010 0.000 1.076 51 E HN 0.715 nan 8.360 nan 0.000 0.396 52 K N 2.868 123.267 120.400 -0.002 0.000 2.020 52 K HA -0.182 4.138 4.320 0.000 0.000 0.212 52 K C 0.576 177.177 176.600 0.001 0.000 1.050 52 K CA 1.452 57.740 56.287 0.002 0.000 0.929 52 K CB -0.171 32.331 32.500 0.004 0.000 0.714 52 K HN 0.681 nan 8.250 nan 0.000 0.443 53 R N -0.564 119.937 120.500 0.001 0.000 3.209 53 R HA -0.208 4.132 4.340 0.000 0.000 0.252 53 R C -1.067 175.234 176.300 0.002 0.000 0.958 53 R CA 0.142 56.243 56.100 0.001 0.000 0.651 53 R CB -1.781 28.518 30.300 -0.000 0.000 1.142 53 R HN 0.306 nan 8.270 nan 0.000 0.441 54 A N 0.799 123.621 122.820 0.003 0.000 2.406 54 A HA 0.228 4.548 4.320 0.000 0.000 0.243 54 A C 1.425 179.010 177.584 0.003 0.000 1.082 54 A CA 0.470 52.509 52.037 0.003 0.000 0.786 54 A CB 0.383 19.386 19.000 0.004 0.000 1.029 54 A HN 0.692 nan 8.150 nan 0.000 0.495 55 T N -1.973 112.583 114.554 0.003 0.000 3.105 55 T HA 0.441 4.791 4.350 0.000 0.000 0.253 55 T C 0.288 174.989 174.700 0.002 0.000 1.047 55 T CA 0.448 62.549 62.100 0.002 0.000 0.944 55 T CB -0.332 68.537 68.868 0.002 0.000 1.016 55 T HN 1.274 nan 8.240 nan 0.000 0.544 56 S N 1.167 116.868 115.700 0.002 0.000 2.556 56 S HA 0.427 4.897 4.470 0.000 0.000 0.280 56 S C -2.508 172.094 174.600 0.003 0.000 1.141 56 S CA -0.940 57.261 58.200 0.002 0.000 0.883 56 S CB 1.870 65.072 63.200 0.002 0.000 1.103 56 S HN -0.062 nan 8.310 nan 0.000 0.453 57 P HA 0.035 nan 4.420 nan 0.000 0.225 57 P C 1.210 178.512 177.300 0.003 0.000 1.148 57 P CA 0.665 63.767 63.100 0.003 0.000 0.779 57 P CB 0.035 31.736 31.700 0.002 0.000 0.780 58 L N -1.051 120.174 121.223 0.003 0.000 2.492 58 L HA 0.092 4.432 4.340 0.000 0.000 0.223 58 L C 1.406 178.278 176.870 0.004 0.000 1.132 58 L CA -0.155 54.687 54.840 0.003 0.000 0.850 58 L CB -0.195 41.865 42.059 0.003 0.000 0.966 58 L HN 0.044 nan 8.230 nan 0.000 0.454 59 L N 1.918 123.144 121.223 0.004 0.000 2.319 59 L HA 0.137 4.477 4.340 0.000 0.000 0.280 59 L C 0.131 177.004 176.870 0.006 0.000 1.099 59 L CA 0.307 55.150 54.840 0.005 0.000 0.828 59 L CB 0.715 42.777 42.059 0.005 0.000 1.150 59 L HN 0.207 nan 8.230 nan 0.000 0.442 60 E N 3.360 123.564 120.200 0.007 0.000 1.881 60 E HA -0.044 4.306 4.350 0.000 0.000 0.264 60 E C 1.443 178.048 176.600 0.009 0.000 1.243 60 E CA 0.253 56.658 56.400 0.007 0.000 0.965 60 E CB 0.433 30.138 29.700 0.008 0.000 1.055 60 E HN 0.777 nan 8.360 nan 0.000 0.412 61 S N 3.210 118.915 115.700 0.008 0.000 2.413 61 S HA -0.261 4.209 4.470 0.000 0.000 0.237 61 S C 1.345 175.951 174.600 0.011 0.000 1.044 61 S CA 1.887 60.092 58.200 0.009 0.000 1.024 61 S CB -0.206 62.999 63.200 0.008 0.000 0.829 61 S HN 0.577 nan 8.310 nan 0.000 0.475 62 D N 1.820 122.227 120.400 0.013 0.000 2.378 62 D HA -0.006 4.634 4.640 0.000 0.000 0.227 62 D C 1.663 177.973 176.300 0.017 0.000 1.012 62 D CA 0.858 54.868 54.000 0.016 0.000 0.905 62 D CB -0.726 40.084 40.800 0.017 0.000 0.895 62 D HN 0.669 nan 8.370 nan 0.000 0.532 63 S N -0.318 115.390 115.700 0.014 0.000 2.605 63 S HA 0.147 4.617 4.470 0.000 0.000 0.217 63 S C 0.683 175.291 174.600 0.014 0.000 0.958 63 S CA -0.693 57.516 58.200 0.014 0.000 0.919 63 S CB -0.652 62.555 63.200 0.012 0.000 0.780 63 S HN 0.207 nan 8.310 nan 0.000 0.507 64 I N 2.424 123.003 120.570 0.014 0.000 2.291 64 I HA 0.281 4.451 4.170 0.000 0.000 0.292 64 I C 0.211 176.338 176.117 0.017 0.000 1.064 64 I CA -0.109 61.198 61.300 0.013 0.000 1.269 64 I CB 0.908 38.914 38.000 0.011 0.000 1.418 64 I HN 0.296 nan 8.210 nan 0.000 0.485 65 E N 7.254 127.464 120.200 0.017 0.000 2.103 65 E HA 0.218 4.568 4.350 0.000 0.000 0.254 65 E C 0.023 176.634 176.600 0.018 0.000 0.940 65 E CA -0.249 56.165 56.400 0.023 0.000 0.771 65 E CB 0.593 30.306 29.700 0.023 0.000 1.153 65 E HN 0.505 nan 8.360 nan 0.000 0.428 66 K N 3.123 123.536 120.400 0.021 0.000 2.358 66 K HA 0.308 4.628 4.320 0.000 0.000 0.200 66 K C -0.020 176.594 176.600 0.024 0.000 1.030 66 K CA 0.086 56.382 56.287 0.014 0.000 1.097 66 K CB 0.753 33.258 32.500 0.009 0.000 0.862 66 K HN 0.432 nan 8.250 nan 0.000 0.534 67 I N 2.082 122.683 120.570 0.051 0.000 2.439 67 I HA 0.187 4.357 4.170 0.000 0.000 0.283 67 I C -0.653 175.538 176.117 0.124 0.000 1.023 67 I CA -1.148 60.213 61.300 0.101 0.000 1.100 67 I CB 1.839 39.925 38.000 0.144 0.000 1.238 67 I HN -0.261 nan 8.210 nan 0.000 0.445 68 V N 1.981 121.902 119.914 0.012 0.000 3.001 68 V HA 0.585 4.705 4.120 0.000 0.000 0.314 68 V C -0.438 175.390 176.094 -0.443 0.000 1.099 68 V CA -0.750 61.497 62.300 -0.088 0.000 0.989 68 V CB 2.006 33.778 31.823 -0.085 0.000 1.040 68 V HN 0.807 nan 8.190 nan 0.000 0.434 69 E N 1.905 121.824 120.200 -0.469 0.000 2.259 69 E HA 0.338 4.688 4.350 0.000 0.000 0.281 69 E C -0.096 176.274 176.600 -0.383 0.000 1.027 69 E CA -0.725 55.237 56.400 -0.729 0.000 0.838 69 E CB 1.397 30.915 29.700 -0.304 0.000 1.066 69 E HN 0.699 nan 8.360 nan 0.000 0.401 70 I N 2.381 122.720 120.570 -0.385 0.000 2.729 70 I HA 0.166 4.336 4.170 0.000 0.000 0.256 70 I C 0.607 176.626 176.117 -0.164 0.000 1.115 70 I CA 0.698 61.857 61.300 -0.236 0.000 1.446 70 I CB -0.425 37.431 38.000 -0.239 0.000 1.176 70 I HN 0.580 nan 8.210 nan 0.000 0.446 71 D N -1.172 119.129 120.400 -0.165 0.000 2.665 71 D HA 0.215 4.855 4.640 0.000 0.000 0.287 71 D C 0.742 177.072 176.300 0.050 0.000 1.266 71 D CA -0.551 53.434 54.000 -0.025 0.000 0.830 71 D CB 1.678 42.503 40.800 0.041 0.000 1.356 71 D HN -0.237 nan 8.370 nan 0.000 0.437 72 R N -0.313 120.297 120.500 0.184 0.000 2.139 72 R HA -0.182 4.158 4.340 0.000 0.000 0.243 72 R C 1.316 177.791 176.300 0.292 0.000 1.145 72 R CA 1.665 57.899 56.100 0.223 0.000 0.976 72 R CB -0.182 30.233 30.300 0.192 0.000 0.866 72 R HN 0.481 nan 8.270 nan 0.000 0.449 73 H N -1.938 117.197 119.070 0.108 0.000 2.549 73 H HA 0.297 4.853 4.556 0.000 0.000 0.279 73 H C -0.022 175.389 175.328 0.138 0.000 1.018 73 H CA -0.251 55.884 56.048 0.145 0.000 1.175 73 H CB 0.057 29.892 29.762 0.122 0.000 1.485 73 H HN 0.084 nan 8.280 nan 0.000 0.543 74 I N 1.017 121.436 120.570 -0.253 0.000 2.534 74 I HA 0.495 4.665 4.170 0.000 0.000 0.288 74 I C 0.001 175.946 176.117 -0.287 0.000 1.077 74 I CA -0.985 60.160 61.300 -0.258 0.000 1.051 74 I CB 2.471 40.218 38.000 -0.421 0.000 1.234 74 I HN 0.208 nan 8.210 nan 0.000 0.425 75 G N 3.520 112.196 108.800 -0.206 0.000 2.568 75 G HA2 0.674 4.634 3.960 0.000 0.000 0.313 75 G HA3 0.674 4.634 3.960 0.000 0.000 0.313 75 G C -1.770 172.985 174.900 -0.242 0.000 1.227 75 G CA -0.549 44.208 45.100 -0.571 0.000 0.979 75 G HN 0.661 nan 8.290 nan 0.000 0.486 76 C N -0.161 118.991 119.300 -0.248 0.000 2.782 76 C HA 0.859 5.319 4.460 0.000 0.000 0.328 76 C C -0.168 174.811 174.990 -0.017 0.000 1.145 76 C CA 0.090 59.054 59.018 -0.090 0.000 1.358 76 C CB 0.452 28.114 27.740 -0.131 0.000 1.841 76 C HN 1.250 nan 8.230 nan 0.000 0.477 77 A N 6.683 129.512 122.820 0.015 0.000 2.386 77 A HA 0.940 5.260 4.320 0.000 0.000 0.311 77 A C -0.603 176.986 177.584 0.008 0.000 1.068 77 A CA -0.551 51.499 52.037 0.021 0.000 0.743 77 A CB 1.313 20.330 19.000 0.028 0.000 1.258 77 A HN 1.264 nan 8.150 nan 0.000 0.429 78 M N 0.244 119.845 119.600 0.002 0.000 2.716 78 M HA 0.875 5.355 4.480 0.000 0.000 0.307 78 M C -0.594 175.709 176.300 0.004 0.000 1.223 78 M CA -0.600 54.700 55.300 -0.000 0.000 0.871 78 M CB 2.160 34.751 32.600 -0.016 0.000 1.739 78 M HN 0.697 nan 8.290 nan 0.000 0.475 79 S N 0.164 115.871 115.700 0.012 0.000 2.592 79 S HA 0.812 5.282 4.470 0.000 0.000 0.275 79 S C -0.492 174.122 174.600 0.023 0.000 1.169 79 S CA 0.572 58.779 58.200 0.013 0.000 0.958 79 S CB 1.264 64.469 63.200 0.008 0.000 1.095 79 S HN 1.731 nan 8.310 nan 0.000 0.471 80 G N 3.196 112.008 108.800 0.019 0.000 2.301 80 G HA2 -0.036 3.924 3.960 0.000 0.000 0.194 80 G HA3 -0.036 3.924 3.960 0.000 0.000 0.194 80 G C -1.209 173.704 174.900 0.023 0.000 1.266 80 G CA -0.534 44.582 45.100 0.026 0.000 1.210 80 G HN 1.032 nan 8.290 nan 0.000 0.524 81 L N 2.755 123.996 121.223 0.031 0.000 2.451 81 L HA 0.196 4.536 4.340 0.000 0.000 0.272 81 L C 2.473 179.360 176.870 0.028 0.000 1.258 81 L CA 0.551 55.409 54.840 0.031 0.000 1.132 81 L CB -0.153 41.931 42.059 0.041 0.000 1.361 81 L HN 0.897 nan 8.230 nan 0.000 0.438 82 T N -1.852 112.711 114.554 0.016 0.000 2.822 82 T HA -0.275 4.075 4.350 0.000 0.000 0.270 82 T C 1.856 176.561 174.700 0.007 0.000 1.064 82 T CA 1.178 63.282 62.100 0.006 0.000 1.131 82 T CB 0.014 68.884 68.868 0.004 0.000 0.858 82 T HN 0.581 nan 8.240 nan 0.000 0.483 83 A N 2.015 124.846 122.820 0.018 0.000 1.972 83 A HA -0.071 4.249 4.320 0.000 0.000 0.219 83 A C 2.073 179.679 177.584 0.037 0.000 1.169 83 A CA 1.629 53.679 52.037 0.023 0.000 0.635 83 A CB -0.764 18.252 19.000 0.026 0.000 0.810 83 A HN 0.482 nan 8.150 nan 0.000 0.446 84 D N -0.107 120.328 120.400 0.057 0.000 2.310 84 D HA 0.046 4.686 4.640 0.000 0.000 0.212 84 D C 1.884 178.195 176.300 0.018 0.000 0.965 84 D CA 1.104 55.175 54.000 0.119 0.000 0.879 84 D CB -0.138 40.780 40.800 0.197 0.000 0.921 84 D HN 0.461 nan 8.370 nan 0.000 0.510 85 A N 0.360 123.151 122.820 -0.048 0.000 2.123 85 A HA -0.051 4.269 4.320 0.000 0.000 0.214 85 A C 2.004 179.523 177.584 -0.108 0.000 1.152 85 A CA 0.346 52.303 52.037 -0.134 0.000 0.728 85 A CB 0.001 18.943 19.000 -0.096 0.000 0.814 85 A HN -0.043 nan 8.150 nan 0.000 0.464 86 R N 1.069 121.542 120.500 -0.045 0.000 2.083 86 R HA -0.142 4.198 4.340 0.000 0.000 0.237 86 R C 2.502 178.787 176.300 -0.024 0.000 1.137 86 R CA 1.937 58.021 56.100 -0.027 0.000 0.951 86 R CB -1.529 28.771 30.300 0.000 0.000 0.851 86 R HN 0.700 nan 8.270 nan 0.000 0.434 87 S N 0.281 115.981 115.700 -0.000 0.000 2.423 87 S HA -0.097 4.373 4.470 0.000 0.000 0.231 87 S C 2.132 176.724 174.600 -0.012 0.000 1.014 87 S CA 1.077 59.297 58.200 0.032 0.000 0.965 87 S CB -0.238 63.031 63.200 0.115 0.000 0.785 87 S HN 0.206 nan 8.310 nan 0.000 0.495 88 M N 0.839 120.346 119.600 -0.154 0.000 2.099 88 M HA 0.017 4.497 4.480 0.000 0.000 0.262 88 M C 1.983 178.231 176.300 -0.088 0.000 1.067 88 M CA 1.238 56.405 55.300 -0.221 0.000 1.124 88 M CB -0.543 31.788 32.600 -0.448 0.000 1.353 88 M HN 0.264 nan 8.290 nan 0.000 0.410 89 I N 0.450 120.964 120.570 -0.093 0.000 2.179 89 I HA -0.239 3.931 4.170 0.000 0.000 0.242 89 I C 2.416 178.506 176.117 -0.045 0.000 1.088 89 I CA 1.643 62.898 61.300 -0.075 0.000 1.357 89 I CB -1.481 36.473 38.000 -0.076 0.000 1.051 89 I HN 0.318 nan 8.210 nan 0.000 0.409 90 E N 0.875 121.063 120.200 -0.020 0.000 2.085 90 E HA -0.299 4.051 4.350 0.000 0.000 0.194 90 E C 2.292 178.893 176.600 0.001 0.000 0.994 90 E CA 1.843 58.238 56.400 -0.008 0.000 0.801 90 E CB -0.471 29.236 29.700 0.012 0.000 0.743 90 E HN 0.601 nan 8.360 nan 0.000 0.453 91 H N -0.641 118.398 119.070 -0.053 0.000 2.353 91 H HA 0.050 4.606 4.556 0.000 0.000 0.300 91 H C 1.768 177.057 175.328 -0.065 0.000 1.090 91 H CA 2.109 58.130 56.048 -0.046 0.000 1.327 91 H CB -0.261 29.478 29.762 -0.038 0.000 1.383 91 H HN 0.236 nan 8.280 nan 0.000 0.508 92 A N 0.824 123.639 122.820 -0.007 0.000 1.873 92 A HA -0.126 4.194 4.320 0.000 0.000 0.215 92 A C 2.421 179.928 177.584 -0.128 0.000 1.186 92 A CA 1.461 53.453 52.037 -0.076 0.000 0.616 92 A CB -0.446 18.512 19.000 -0.070 0.000 0.823 92 A HN 0.475 nan 8.150 nan 0.000 0.442 93 R N -0.953 119.482 120.500 -0.107 0.000 2.081 93 R HA -0.093 4.247 4.340 0.000 0.000 0.235 93 R C 2.279 178.515 176.300 -0.107 0.000 1.131 93 R CA 1.888 57.929 56.100 -0.097 0.000 0.960 93 R CB -0.761 29.494 30.300 -0.076 0.000 0.856 93 R HN 0.507 nan 8.270 nan 0.000 0.436 94 T N 0.686 115.159 114.554 -0.135 0.000 2.788 94 T HA -0.116 4.234 4.350 0.000 0.000 0.268 94 T C 1.883 176.469 174.700 -0.191 0.000 1.044 94 T CA 1.361 63.368 62.100 -0.155 0.000 1.139 94 T CB -0.182 68.588 68.868 -0.163 0.000 0.867 94 T HN 0.389 nan 8.240 nan 0.000 0.454 95 A N 1.331 123.997 122.820 -0.256 0.000 1.898 95 A HA 0.213 4.533 4.320 0.000 0.000 0.216 95 A C 2.621 180.151 177.584 -0.090 0.000 1.181 95 A CA 1.735 53.645 52.037 -0.211 0.000 0.620 95 A CB -1.046 17.796 19.000 -0.263 0.000 0.819 95 A HN 0.494 nan 8.150 nan 0.000 0.442 96 A N -0.574 122.197 122.820 -0.081 0.000 1.873 96 A HA 0.013 4.333 4.320 0.000 0.000 0.215 96 A C 2.236 179.835 177.584 0.026 0.000 1.186 96 A CA 1.784 53.814 52.037 -0.011 0.000 0.616 96 A CB -0.959 18.027 19.000 -0.023 0.000 0.823 96 A HN 0.374 nan 8.150 nan 0.000 0.442 97 V N -0.332 119.566 119.914 -0.027 0.000 2.343 97 V HA -0.218 3.902 4.120 0.000 0.000 0.247 97 V C 2.750 178.791 176.094 -0.088 0.000 1.051 97 V CA 2.458 64.736 62.300 -0.036 0.000 1.036 97 V CB -1.234 30.556 31.823 -0.055 0.000 0.654 97 V HN 0.600 nan 8.190 nan 0.000 0.451 98 T N -1.129 113.328 114.554 -0.161 0.000 2.684 98 T HA -0.285 4.065 4.350 0.000 0.000 0.267 98 T C 1.843 176.319 174.700 -0.374 0.000 1.036 98 T CA 2.210 64.094 62.100 -0.361 0.000 1.148 98 T CB -0.395 68.232 68.868 -0.401 0.000 0.863 98 T HN 0.727 nan 8.240 nan 0.000 0.436 99 H N 1.492 120.458 119.070 -0.174 0.000 2.352 99 H HA -0.058 4.498 4.556 0.000 0.000 0.299 99 H C 2.383 177.771 175.328 0.099 0.000 1.097 99 H CA 1.911 57.988 56.048 0.050 0.000 1.311 99 H CB -0.224 29.595 29.762 0.095 0.000 1.377 99 H HN 0.271 nan 8.280 nan 0.000 0.504 100 N N 0.033 118.826 118.700 0.155 0.000 2.223 100 N HA -0.148 4.592 4.740 0.000 0.000 0.185 100 N C 2.021 177.537 175.510 0.009 0.000 1.016 100 N CA 1.138 54.255 53.050 0.112 0.000 0.863 100 N CB -0.099 38.439 38.487 0.085 0.000 0.983 100 N HN 0.414 nan 8.380 nan 0.000 0.429 101 L N 0.598 121.774 121.223 -0.079 0.000 2.056 101 L HA -0.091 4.249 4.340 0.000 0.000 0.207 101 L C 1.778 178.638 176.870 -0.016 0.000 1.078 101 L CA 1.495 56.288 54.840 -0.079 0.000 0.749 101 L CB -0.950 41.017 42.059 -0.153 0.000 0.901 101 L HN 0.117 nan 8.230 nan 0.000 0.433 102 Y N -1.467 118.689 120.300 -0.239 0.000 2.314 102 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 102 Y C 1.641 177.132 175.900 -0.683 0.000 1.129 102 Y CA 0.786 58.582 58.100 -0.507 0.000 1.201 102 Y CB -0.711 37.305 38.460 -0.740 0.000 0.999 102 Y HN 0.277 nan 8.280 nan 0.000 0.541 103 Y N -1.127 119.133 120.300 -0.066 0.000 2.527 103 Y HA 0.207 4.757 4.550 0.000 0.000 0.247 103 Y C 0.372 176.251 175.900 -0.036 0.000 1.138 103 Y CA -0.391 57.649 58.100 -0.100 0.000 1.228 103 Y CB 0.471 38.778 38.460 -0.256 0.000 1.252 103 Y HN -0.065 nan 8.280 nan 0.000 0.531 104 D N 2.231 122.688 120.400 0.095 0.000 2.689 104 D HA -0.214 4.426 4.640 0.000 0.000 0.237 104 D C -0.242 176.113 176.300 0.091 0.000 1.148 104 D CA 1.680 55.724 54.000 0.073 0.000 0.656 104 D CB -0.731 40.101 40.800 0.053 0.000 1.050 104 D HN 0.751 nan 8.370 nan 0.000 0.426 105 E N -1.760 118.517 120.200 0.128 0.000 2.435 105 E HA 0.469 4.819 4.350 0.000 0.000 0.277 105 E C -1.430 175.254 176.600 0.141 0.000 1.106 105 E CA -1.116 55.352 56.400 0.112 0.000 0.868 105 E CB 0.434 30.213 29.700 0.130 0.000 1.454 105 E HN -0.110 nan 8.360 nan 0.000 0.452 106 D N 0.724 121.128 120.400 0.007 0.000 2.264 106 D HA 0.315 4.955 4.640 0.000 0.000 0.249 106 D C -0.456 175.789 176.300 -0.092 0.000 1.070 106 D CA -0.345 53.579 54.000 -0.126 0.000 0.912 106 D CB 1.260 41.753 40.800 -0.512 0.000 1.193 106 D HN 0.443 nan 8.370 nan 0.000 0.427 107 I N 1.498 122.009 120.570 -0.098 0.000 2.529 107 I HA 0.031 4.202 4.170 0.000 0.000 0.284 107 I C 0.334 176.378 176.117 -0.122 0.000 1.082 107 I CA -0.189 60.845 61.300 -0.444 0.000 1.406 107 I CB 0.236 38.043 38.000 -0.322 0.000 1.405 107 I HN 0.193 nan 8.210 nan 0.000 0.548 108 N N 4.422 122.990 118.700 -0.219 0.000 2.492 108 N HA 0.025 4.765 4.740 0.000 0.000 0.260 108 N C 1.093 176.552 175.510 -0.084 0.000 1.215 108 N CA -0.431 52.562 53.050 -0.095 0.000 0.923 108 N CB 1.247 39.671 38.487 -0.104 0.000 1.092 108 N HN 0.520 nan 8.380 nan 0.000 0.448 109 V N 1.668 121.574 119.914 -0.014 0.000 2.392 109 V HA -0.238 3.882 4.120 0.000 0.000 0.249 109 V C 2.239 178.217 176.094 -0.193 0.000 1.059 109 V CA 1.632 63.920 62.300 -0.020 0.000 1.051 109 V CB -0.554 31.378 31.823 0.181 0.000 0.658 109 V HN 0.774 nan 8.190 nan 0.000 0.455 110 E N 0.226 120.318 120.200 -0.180 0.000 2.047 110 E HA -0.182 4.168 4.350 0.000 0.000 0.191 110 E C 2.419 178.753 176.600 -0.443 0.000 0.987 110 E CA 1.594 57.718 56.400 -0.461 0.000 0.799 110 E CB -0.055 29.601 29.700 -0.074 0.000 0.752 110 E HN 0.605 nan 8.360 nan 0.000 0.449 111 S N 1.609 117.154 115.700 -0.257 0.000 2.359 111 S HA -0.155 4.315 4.470 0.000 0.000 0.224 111 S C 1.869 176.312 174.600 -0.261 0.000 1.035 111 S CA 0.925 58.990 58.200 -0.224 0.000 1.018 111 S CB -0.373 62.721 63.200 -0.178 0.000 0.876 111 S HN 0.330 nan 8.310 nan 0.000 0.448 112 L N 1.883 122.949 121.223 -0.263 0.000 2.012 112 L HA -0.131 4.209 4.340 0.000 0.000 0.210 112 L C 2.071 178.757 176.870 -0.306 0.000 1.073 112 L CA 2.049 56.749 54.840 -0.233 0.000 0.748 112 L CB -1.950 39.983 42.059 -0.210 0.000 0.891 112 L HN 0.294 nan 8.230 nan 0.000 0.431 113 T N -0.080 114.185 114.554 -0.483 0.000 2.708 113 T HA -0.244 4.106 4.350 0.000 0.000 0.266 113 T C 1.733 175.956 174.700 -0.795 0.000 1.037 113 T CA 1.779 63.484 62.100 -0.660 0.000 1.146 113 T CB -0.178 68.072 68.868 -1.030 0.000 0.865 113 T HN 0.325 nan 8.240 nan 0.000 0.435 114 Q N 1.292 120.541 119.800 -0.918 0.000 2.135 114 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 114 Q C 2.410 178.227 176.000 -0.306 0.000 0.981 114 Q CA 2.086 57.473 55.803 -0.694 0.000 0.856 114 Q CB -0.846 27.661 28.738 -0.385 0.000 0.902 114 Q HN 0.452 nan 8.270 nan 0.000 0.425 115 S N -1.483 114.094 115.700 -0.205 0.000 2.356 115 S HA -0.104 4.366 4.470 0.000 0.000 0.223 115 S C 1.858 176.450 174.600 -0.014 0.000 1.032 115 S CA 1.314 59.504 58.200 -0.017 0.000 1.005 115 S CB -0.421 62.817 63.200 0.064 0.000 0.867 115 S HN 0.306 nan 8.310 nan 0.000 0.449 116 V N 1.114 120.979 119.914 -0.083 0.000 2.332 116 V HA -0.210 3.910 4.120 0.000 0.000 0.248 116 V C 2.619 178.620 176.094 -0.155 0.000 1.055 116 V CA 1.891 64.114 62.300 -0.129 0.000 1.038 116 V CB -1.027 30.712 31.823 -0.141 0.000 0.651 116 V HN 0.674 nan 8.190 nan 0.000 0.450 117 C N -0.034 119.171 119.300 -0.158 0.000 2.432 117 C HA -0.093 4.367 4.460 0.000 0.000 0.282 117 C C 2.331 177.316 174.990 -0.009 0.000 1.388 117 C CA 0.453 59.435 59.018 -0.060 0.000 1.777 117 C CB -1.159 26.559 27.740 -0.037 0.000 1.882 117 C HN 0.581 nan 8.230 nan 0.000 0.520 118 D N 0.875 121.248 120.400 -0.045 0.000 2.264 118 D HA -0.040 4.600 4.640 0.000 0.000 0.208 118 D C 2.000 178.292 176.300 -0.014 0.000 0.966 118 D CA 0.853 54.843 54.000 -0.016 0.000 0.864 118 D CB -0.195 40.597 40.800 -0.013 0.000 0.933 118 D HN 0.480 nan 8.370 nan 0.000 0.499 119 L N 0.291 121.491 121.223 -0.038 0.000 2.131 119 L HA -0.028 4.312 4.340 0.000 0.000 0.206 119 L C 2.525 179.497 176.870 0.170 0.000 1.087 119 L CA 0.642 55.504 54.840 0.037 0.000 0.767 119 L CB -0.556 41.530 42.059 0.046 0.000 0.917 119 L HN -0.051 nan 8.230 nan 0.000 0.441 120 A N 1.124 124.082 122.820 0.229 0.000 1.883 120 A HA -0.289 4.031 4.320 0.000 0.000 0.222 120 A C 2.058 179.779 177.584 0.228 0.000 1.339 120 A CA 2.206 54.400 52.037 0.261 0.000 0.692 120 A CB -1.178 17.939 19.000 0.194 0.000 0.845 120 A HN 0.417 nan 8.150 nan 0.000 0.467 121 L N -0.722 120.608 121.223 0.178 0.000 2.650 121 L HA 0.018 4.358 4.340 0.000 0.000 0.235 121 L C 1.044 177.881 176.870 -0.055 0.000 1.149 121 L CA -0.042 54.886 54.840 0.148 0.000 0.887 121 L CB -0.279 41.788 42.059 0.012 0.000 1.021 121 L HN 0.300 nan 8.230 nan 0.000 0.441 122 R N 1.208 121.724 120.500 0.026 0.000 4.860 122 R HA 0.127 4.467 4.340 0.000 0.000 0.191 122 R C -0.531 175.762 176.300 -0.012 0.000 1.936 122 R CA -0.006 56.066 56.100 -0.046 0.000 1.609 122 R CB -0.568 29.722 30.300 -0.017 0.000 1.392 122 R HN 0.152 nan 8.270 nan 0.000 0.844 126 R N 2.214 122.686 120.500 -0.047 0.000 2.853 126 R HA 0.136 4.476 4.340 0.000 0.000 0.238 126 R C -0.234 176.042 176.300 -0.039 0.000 1.538 126 R CA -0.415 55.651 56.100 -0.057 0.000 1.166 126 R CB -0.256 29.976 30.300 -0.113 0.000 1.201 126 R HN 0.109 nan 8.270 nan 0.000 0.606 127 L N 4.260 125.471 121.223 -0.021 0.000 2.315 127 L HA 0.409 4.749 4.340 0.000 0.000 0.278 127 L C -0.736 176.128 176.870 -0.010 0.000 1.088 127 L CA -0.155 54.678 54.840 -0.012 0.000 0.899 127 L CB 0.392 42.448 42.059 -0.005 0.000 1.277 127 L HN 0.727 nan 8.230 nan 0.000 0.431 128 M N 2.523 122.120 119.600 -0.006 0.000 2.362 128 M HA 0.111 4.591 4.480 0.000 0.000 0.242 128 M C 0.541 176.851 176.300 0.017 0.000 0.995 128 M CA -0.024 55.262 55.300 -0.023 0.000 0.904 128 M CB 1.828 34.386 32.600 -0.069 0.000 2.202 128 M HN 0.523 nan 8.290 nan 0.000 0.464 129 S N 3.892 119.589 115.700 -0.005 0.000 2.419 129 S HA 0.009 4.479 4.470 0.000 0.000 0.233 129 S C 0.547 175.153 174.600 0.011 0.000 1.016 129 S CA 0.853 59.061 58.200 0.015 0.000 0.974 129 S CB -0.160 63.037 63.200 -0.005 0.000 0.786 129 S HN 0.806 nan 8.310 nan 0.000 0.492 130 R N -0.687 119.759 120.500 -0.089 0.000 2.781 130 R HA 0.684 5.024 4.340 0.000 0.000 0.269 130 R C -3.691 172.295 176.300 -0.523 0.000 1.025 130 R CA -2.248 53.691 56.100 -0.269 0.000 0.914 130 R CB 0.069 30.253 30.300 -0.194 0.000 1.236 130 R HN -0.037 nan 8.270 nan 0.000 0.465 131 P HA 0.166 nan 4.420 nan 0.000 0.274 131 P C -0.893 176.147 177.300 -0.433 0.000 1.256 131 P CA -0.348 62.277 63.100 -0.792 0.000 0.795 131 P CB 0.301 31.514 31.700 -0.811 0.000 1.038 132 F N -0.507 119.356 119.950 -0.145 0.000 2.459 132 F HA 0.356 4.883 4.527 0.000 0.000 0.346 132 F C 1.817 177.575 175.800 -0.072 0.000 1.128 132 F CA 0.257 58.208 58.000 -0.081 0.000 1.268 132 F CB 0.238 39.208 39.000 -0.050 0.000 1.161 132 F HN 0.283 nan 8.300 nan 0.000 0.583 133 G N 1.688 110.584 108.800 0.161 0.000 4.125 133 G HA2 0.421 4.381 3.960 0.000 0.000 0.301 133 G HA3 0.421 4.381 3.960 0.000 0.000 0.301 133 G C -1.207 173.742 174.900 0.080 0.000 1.273 133 G CA -0.097 45.054 45.100 0.084 0.000 1.095 133 G HN 0.497 nan 8.290 nan 0.000 0.582 134 V N -0.446 119.522 119.914 0.091 0.000 3.012 134 V HA 0.838 4.958 4.120 0.000 0.000 0.307 134 V C -1.086 175.032 176.094 0.041 0.000 1.166 134 V CA -0.529 61.799 62.300 0.048 0.000 0.974 134 V CB 2.047 33.877 31.823 0.011 0.000 1.040 134 V HN 0.533 nan 8.190 nan 0.000 0.428 135 A N 6.051 128.904 122.820 0.055 0.000 2.320 135 A HA 0.974 5.294 4.320 0.000 0.000 0.334 135 A C -1.258 176.371 177.584 0.075 0.000 1.147 135 A CA -0.707 51.382 52.037 0.087 0.000 0.820 135 A CB 1.366 20.492 19.000 0.209 0.000 1.218 135 A HN 0.914 nan 8.150 nan 0.000 0.482 136 L N 1.027 122.304 121.223 0.090 0.000 2.370 136 L HA 0.525 4.865 4.340 0.000 0.000 0.266 136 L C -1.031 175.932 176.870 0.155 0.000 1.002 136 L CA -0.482 54.402 54.840 0.072 0.000 0.818 136 L CB 1.971 44.026 42.059 -0.006 0.000 1.325 136 L HN 0.557 nan 8.230 nan 0.000 0.418 137 L N 3.938 125.224 121.223 0.105 0.000 2.298 137 L HA 0.536 4.876 4.340 0.000 0.000 0.284 137 L C -0.669 176.263 176.870 0.103 0.000 1.013 137 L CA -0.321 54.591 54.840 0.120 0.000 0.824 137 L CB 1.679 43.769 42.059 0.051 0.000 1.221 137 L HN 0.459 nan 8.230 nan 0.000 0.418 138 I N 3.415 124.080 120.570 0.159 0.000 2.330 138 I HA 0.545 4.715 4.170 0.000 0.000 0.289 138 I C 0.119 176.354 176.117 0.197 0.000 1.001 138 I CA -0.285 61.094 61.300 0.131 0.000 1.193 138 I CB 1.762 39.824 38.000 0.102 0.000 1.345 138 I HN 0.591 nan 8.210 nan 0.000 0.461 139 A N 4.762 127.665 122.820 0.140 0.000 2.365 139 A HA 0.995 5.315 4.320 0.000 0.000 0.318 139 A C -0.134 177.554 177.584 0.172 0.000 1.091 139 A CA -0.410 51.730 52.037 0.173 0.000 0.763 139 A CB 1.733 20.830 19.000 0.161 0.000 1.248 139 A HN 0.857 nan 8.150 nan 0.000 0.442 140 G N 0.165 109.098 108.800 0.222 0.000 2.489 140 G HA2 0.530 4.490 3.960 0.000 0.000 0.305 140 G HA3 0.530 4.490 3.960 0.000 0.000 0.305 140 G C -1.784 173.301 174.900 0.309 0.000 1.311 140 G CA -0.443 44.790 45.100 0.221 0.000 0.813 140 G HN 1.118 nan 8.290 nan 0.000 0.480 141 H N 0.234 119.400 119.070 0.161 0.000 2.806 141 H HA 0.633 5.189 4.556 0.000 0.000 0.367 141 H C -1.731 173.645 175.328 0.081 0.000 1.136 141 H CA -0.192 55.870 56.048 0.025 0.000 1.178 141 H CB 2.686 32.342 29.762 -0.177 0.000 1.718 141 H HN 0.779 nan 8.280 nan 0.000 0.540 142 D N 2.069 122.017 120.400 -0.752 0.000 2.661 142 D HA 0.342 4.982 4.640 0.000 0.000 0.228 142 D C 0.497 176.438 176.300 -0.598 0.000 1.210 142 D CA -0.166 53.565 54.000 -0.449 0.000 0.826 142 D CB 1.050 41.769 40.800 -0.134 0.000 1.542 142 D HN 0.491 nan 8.370 nan 0.000 0.447 143 A N 1.076 123.722 122.820 -0.290 0.000 1.917 143 A HA -0.201 4.119 4.320 0.000 0.000 0.219 143 A C 1.329 178.838 177.584 -0.124 0.000 1.182 143 A CA 1.722 53.663 52.037 -0.160 0.000 0.633 143 A CB -0.793 18.169 19.000 -0.063 0.000 0.819 143 A HN 0.699 nan 8.150 nan 0.000 0.448 144 D N -0.564 119.773 120.400 -0.105 0.000 2.378 144 D HA 0.173 4.813 4.640 0.000 0.000 0.227 144 D C 0.935 177.206 176.300 -0.049 0.000 1.012 144 D CA 0.994 54.959 54.000 -0.059 0.000 0.905 144 D CB 0.122 40.898 40.800 -0.040 0.000 0.895 144 D HN 0.499 nan 8.370 nan 0.000 0.532 145 G N -0.540 108.154 108.800 -0.177 0.000 2.772 145 G HA2 0.285 4.245 3.960 0.000 0.000 0.284 145 G HA3 0.285 4.245 3.960 0.000 0.000 0.284 145 G C -1.468 173.369 174.900 -0.105 0.000 1.217 145 G CA -0.830 44.153 45.100 -0.195 0.000 0.831 145 G HN -0.051 nan 8.290 nan 0.000 0.523 146 Y N 1.323 121.792 120.300 0.281 0.000 2.526 146 Y HA 0.475 5.025 4.550 0.000 0.000 0.330 146 Y C 0.962 176.926 175.900 0.107 0.000 1.156 146 Y CA 0.562 58.797 58.100 0.225 0.000 1.419 146 Y CB 0.680 39.260 38.460 0.200 0.000 1.250 146 Y HN 0.285 nan 8.280 nan 0.000 0.540 147 Q N 2.174 122.118 119.800 0.241 0.000 2.416 147 Q HA 0.665 5.005 4.340 0.000 0.000 0.281 147 Q C -1.934 174.072 176.000 0.010 0.000 1.067 147 Q CA -1.211 54.619 55.803 0.044 0.000 0.809 147 Q CB 3.018 31.776 28.738 0.032 0.000 1.418 147 Q HN 0.542 nan 8.270 nan 0.000 0.411 148 L N 1.421 122.524 121.223 -0.200 0.000 2.409 148 L HA 0.681 5.021 4.340 0.000 0.000 0.272 148 L C -2.043 174.682 176.870 -0.241 0.000 0.980 148 L CA -0.152 54.639 54.840 -0.083 0.000 0.826 148 L CB 1.254 43.301 42.059 -0.020 0.000 1.268 148 L HN 0.558 nan 8.230 nan 0.000 0.407 149 F N 3.013 123.082 119.950 0.198 0.000 2.577 149 F HA 0.466 4.993 4.527 0.000 0.000 0.318 149 F C -0.308 175.683 175.800 0.318 0.000 1.065 149 F CA -0.532 57.641 58.000 0.288 0.000 0.929 149 F CB 1.768 40.918 39.000 0.250 0.000 1.237 149 F HN 0.501 nan 8.300 nan 0.000 0.468 150 H N 1.679 121.047 119.070 0.496 0.000 2.685 150 H HA 0.731 5.287 4.556 0.000 0.000 0.307 150 H C -1.385 174.152 175.328 0.348 0.000 1.017 150 H CA -0.804 55.434 56.048 0.316 0.000 1.237 150 H CB 1.019 30.934 29.762 0.255 0.000 1.409 150 H HN 0.794 nan 8.280 nan 0.000 0.488 151 A N 5.469 128.355 122.820 0.111 0.000 2.260 151 A HA 0.329 4.649 4.320 0.000 0.000 0.308 151 A C -0.311 177.191 177.584 -0.137 0.000 1.254 151 A CA -0.654 51.392 52.037 0.016 0.000 0.874 151 A CB 0.679 19.688 19.000 0.014 0.000 1.153 151 A HN 0.861 nan 8.150 nan 0.000 0.527 152 E N 2.686 122.808 120.200 -0.129 0.000 2.249 152 E HA 0.323 4.673 4.350 0.000 0.000 0.263 152 E C -2.044 174.575 176.600 0.033 0.000 0.950 152 E CA -1.945 54.402 56.400 -0.088 0.000 0.827 152 E CB 1.241 30.878 29.700 -0.105 0.000 1.220 152 E HN 0.332 nan 8.360 nan 0.000 0.411 153 P HA -0.131 nan 4.420 nan 0.000 0.231 153 P C 0.951 178.313 177.300 0.103 0.000 1.158 153 P CA 0.969 64.142 63.100 0.122 0.000 0.763 153 P CB 0.136 31.886 31.700 0.083 0.000 0.805 154 S N -2.191 113.559 115.700 0.085 0.000 2.496 154 S HA 0.184 4.654 4.470 0.000 0.000 0.224 154 S C 1.823 176.489 174.600 0.110 0.000 0.996 154 S CA 0.737 58.994 58.200 0.094 0.000 0.927 154 S CB -1.017 62.230 63.200 0.078 0.000 0.774 154 S HN 0.267 nan 8.310 nan 0.000 0.524 155 G N 1.128 109.996 108.800 0.113 0.000 2.213 155 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 155 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 155 G C 0.249 175.240 174.900 0.151 0.000 0.991 155 G CA 0.155 45.328 45.100 0.122 0.000 0.629 155 G HN 1.189 nan 8.290 nan 0.000 0.517 156 T N -0.300 114.325 114.554 0.119 0.000 2.882 156 T HA 0.695 5.045 4.350 0.000 0.000 0.287 156 T C -0.210 174.589 174.700 0.165 0.000 0.992 156 T CA -0.127 62.024 62.100 0.084 0.000 1.076 156 T CB 1.529 70.401 68.868 0.006 0.000 0.961 156 T HN 1.411 nan 8.240 nan 0.000 0.490 157 F N 0.413 120.342 119.950 -0.034 0.000 2.547 157 F HA 0.747 5.274 4.527 0.000 0.000 0.316 157 F C -1.578 174.288 175.800 0.109 0.000 1.121 157 F CA -1.739 56.297 58.000 0.059 0.000 0.911 157 F CB 1.042 40.054 39.000 0.020 0.000 1.179 157 F HN 0.502 nan 8.300 nan 0.000 0.443 158 Y N 2.314 122.763 120.300 0.248 0.000 2.487 158 Y HA 0.568 5.118 4.550 0.000 0.000 0.337 158 Y C -0.023 176.039 175.900 0.271 0.000 1.076 158 Y CA -0.920 57.254 58.100 0.123 0.000 1.115 158 Y CB 1.830 40.347 38.460 0.096 0.000 1.235 158 Y HN 0.737 nan 8.280 nan 0.000 0.468 159 R N 2.388 122.993 120.500 0.174 0.000 2.407 159 R HA 0.463 4.803 4.340 0.000 0.000 0.303 159 R C -1.955 174.215 176.300 -0.216 0.000 0.981 159 R CA -0.340 55.688 56.100 -0.120 0.000 0.905 159 R CB 0.626 30.744 30.300 -0.303 0.000 1.099 159 R HN 0.707 nan 8.270 nan 0.000 0.459 160 Y N 1.415 121.605 120.300 -0.183 0.000 2.545 160 Y HA 0.252 4.802 4.550 0.000 0.000 0.348 160 Y C 0.691 176.399 175.900 -0.321 0.000 1.002 160 Y CA -0.750 57.220 58.100 -0.216 0.000 1.039 160 Y CB 2.380 40.737 38.460 -0.172 0.000 1.271 160 Y HN 0.671 nan 8.280 nan 0.000 0.467 161 N N 0.878 119.373 118.700 -0.343 0.000 2.376 161 N HA 0.297 5.037 4.740 0.000 0.000 0.177 161 N C -0.475 174.690 175.510 -0.574 0.000 1.024 161 N CA 0.724 53.358 53.050 -0.693 0.000 0.893 161 N CB 0.367 37.824 38.487 -1.717 0.000 0.980 161 N HN 0.573 nan 8.380 nan 0.000 0.439 162 A N 0.272 122.866 122.820 -0.376 0.000 2.594 162 A HA 0.687 5.007 4.320 0.000 0.000 0.296 162 A C -1.504 175.971 177.584 -0.182 0.000 1.061 162 A CA -0.560 51.349 52.037 -0.213 0.000 0.689 162 A CB 1.731 20.625 19.000 -0.177 0.000 1.280 162 A HN 0.009 nan 8.150 nan 0.000 0.406 163 K N 0.131 120.388 120.400 -0.239 0.000 2.578 163 K HA 0.784 5.104 4.320 0.000 0.000 0.269 163 K C -1.491 174.910 176.600 -0.331 0.000 0.941 163 K CA 0.488 56.507 56.287 -0.448 0.000 0.847 163 K CB 1.991 33.980 32.500 -0.853 0.000 1.397 163 K HN 1.924 nan 8.250 nan 0.000 0.422 164 A N 3.775 126.387 122.820 -0.346 0.000 2.393 164 A HA 0.845 5.165 4.320 0.000 0.000 0.306 164 A C -0.964 176.456 177.584 -0.272 0.000 1.050 164 A CA -0.767 51.127 52.037 -0.238 0.000 0.724 164 A CB 0.353 19.262 19.000 -0.152 0.000 1.248 164 A HN 0.764 nan 8.150 nan 0.000 0.424 165 I N -0.763 119.684 120.570 -0.204 0.000 2.828 165 I HA 0.975 5.145 4.170 0.000 0.000 0.302 165 I C 0.236 176.306 176.117 -0.078 0.000 1.101 165 I CA -0.424 60.778 61.300 -0.163 0.000 1.031 165 I CB 2.244 40.149 38.000 -0.158 0.000 1.231 165 I HN 1.678 nan 8.210 nan 0.000 0.427 166 G N 2.895 111.669 108.800 -0.044 0.000 2.434 166 G HA2 -0.093 3.867 3.960 0.000 0.000 0.671 166 G HA3 -0.093 3.867 3.960 0.000 0.000 0.671 166 G C 0.306 175.194 174.900 -0.021 0.000 1.280 166 G CA -0.074 45.013 45.100 -0.022 0.000 0.975 166 G HN 1.393 nan 8.290 nan 0.000 0.510 167 S N -1.170 114.522 115.700 -0.013 0.000 2.380 167 S HA 0.014 4.484 4.470 0.000 0.000 0.229 167 S C 2.160 176.751 174.600 -0.016 0.000 1.043 167 S CA 2.364 60.558 58.200 -0.010 0.000 1.038 167 S CB -0.413 62.782 63.200 -0.007 0.000 0.872 167 S HN 2.260 nan 8.310 nan 0.000 0.456 168 G N 0.858 109.644 108.800 -0.022 0.000 3.518 168 G HA2 0.350 4.310 3.960 0.000 0.000 0.273 168 G HA3 0.350 4.310 3.960 0.000 0.000 0.273 168 G C 1.158 176.036 174.900 -0.036 0.000 1.199 168 G CA 0.321 45.406 45.100 -0.024 0.000 0.899 168 G HN 0.655 nan 8.290 nan 0.000 0.533 169 S N 1.424 117.096 115.700 -0.046 0.000 2.355 169 S HA -0.175 4.295 4.470 0.000 0.000 0.222 169 S C 2.121 176.685 174.600 -0.060 0.000 1.031 169 S CA 1.473 59.631 58.200 -0.069 0.000 0.993 169 S CB -0.251 62.895 63.200 -0.090 0.000 0.859 169 S HN 0.481 nan 8.310 nan 0.000 0.453 170 E N 2.521 122.697 120.200 -0.040 0.000 2.058 170 E HA -0.116 4.234 4.350 0.000 0.000 0.194 170 E C 2.179 178.764 176.600 -0.026 0.000 0.997 170 E CA 1.665 58.047 56.400 -0.030 0.000 0.801 170 E CB -1.524 28.166 29.700 -0.017 0.000 0.746 170 E HN 0.578 nan 8.360 nan 0.000 0.450 171 G N 1.477 110.263 108.800 -0.023 0.000 2.414 171 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 171 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 171 G C 1.883 176.771 174.900 -0.020 0.000 1.188 171 G CA 1.776 46.866 45.100 -0.017 0.000 0.783 171 G HN 0.515 nan 8.290 nan 0.000 0.537 172 A N -0.040 122.762 122.820 -0.029 0.000 1.972 172 A HA -0.083 4.237 4.320 0.000 0.000 0.219 172 A C 2.304 179.865 177.584 -0.038 0.000 1.169 172 A CA 2.276 54.294 52.037 -0.033 0.000 0.635 172 A CB -0.388 18.586 19.000 -0.044 0.000 0.810 172 A HN 0.410 nan 8.150 nan 0.000 0.446 173 Q N -0.155 119.613 119.800 -0.052 0.000 2.119 173 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 173 Q C 2.060 178.047 176.000 -0.022 0.000 0.972 173 Q CA 1.881 57.650 55.803 -0.057 0.000 0.847 173 Q CB -0.611 28.083 28.738 -0.074 0.000 0.903 173 Q HN 0.564 nan 8.270 nan 0.000 0.433 174 A N 0.027 122.838 122.820 -0.014 0.000 1.877 174 A HA -0.214 4.106 4.320 0.000 0.000 0.216 174 A C 2.044 179.635 177.584 0.012 0.000 1.186 174 A CA 1.779 53.816 52.037 0.001 0.000 0.620 174 A CB -0.735 18.264 19.000 -0.001 0.000 0.822 174 A HN 0.413 nan 8.150 nan 0.000 0.443 175 E N 0.119 120.323 120.200 0.008 0.000 2.023 175 E HA -0.161 4.189 4.350 0.000 0.000 0.196 175 E C 1.897 178.519 176.600 0.037 0.000 1.003 175 E CA 1.394 57.804 56.400 0.017 0.000 0.809 175 E CB -0.457 29.248 29.700 0.009 0.000 0.755 175 E HN 0.585 nan 8.360 nan 0.000 0.449 176 L N 0.091 121.335 121.223 0.034 0.000 2.129 176 L HA -0.212 4.128 4.340 0.000 0.000 0.212 176 L C 2.381 179.317 176.870 0.111 0.000 1.087 176 L CA 0.472 55.353 54.840 0.068 0.000 0.757 176 L CB -0.477 41.595 42.059 0.021 0.000 0.896 176 L HN 0.269 nan 8.230 nan 0.000 0.434 177 L N 0.226 121.493 121.223 0.073 0.000 2.012 177 L HA -0.217 4.123 4.340 0.000 0.000 0.210 177 L C 2.330 179.269 176.870 0.114 0.000 1.073 177 L CA 1.947 56.839 54.840 0.088 0.000 0.748 177 L CB -1.109 40.979 42.059 0.050 0.000 0.891 177 L HN 0.439 nan 8.230 nan 0.000 0.431 178 N N -0.489 118.259 118.700 0.080 0.000 2.250 178 N HA -0.121 4.619 4.740 0.000 0.000 0.181 178 N C 1.575 177.126 175.510 0.069 0.000 1.017 178 N CA 0.766 53.855 53.050 0.065 0.000 0.866 178 N CB 0.007 38.517 38.487 0.039 0.000 0.985 178 N HN 0.362 nan 8.380 nan 0.000 0.429 179 E N -0.011 120.238 120.200 0.081 0.000 2.152 179 E HA -0.085 4.265 4.350 0.000 0.000 0.192 179 E C 0.773 177.419 176.600 0.076 0.000 0.983 179 E CA 0.145 56.584 56.400 0.065 0.000 0.818 179 E CB -0.107 29.631 29.700 0.063 0.000 0.758 179 E HN 0.353 nan 8.360 nan 0.000 0.467 185 T N -1.431 113.084 114.554 -0.065 0.000 2.927 185 T HA 0.395 4.745 4.350 0.000 0.000 0.281 185 T C 0.716 175.395 174.700 -0.036 0.000 0.998 185 T CA -0.655 61.418 62.100 -0.045 0.000 1.019 185 T CB 1.575 70.421 68.868 -0.038 0.000 1.061 185 T HN 0.490 nan 8.240 nan 0.000 0.518 186 L N 0.772 121.972 121.223 -0.038 0.000 2.079 186 L HA 0.020 4.360 4.340 0.000 0.000 0.210 186 L C 2.542 179.411 176.870 -0.001 0.000 1.081 186 L CA 1.791 56.612 54.840 -0.031 0.000 0.752 186 L CB -0.778 41.257 42.059 -0.040 0.000 0.896 186 L HN 0.670 nan 8.230 nan 0.000 0.433 187 K N -0.258 120.138 120.400 -0.006 0.000 2.026 187 K HA -0.181 4.139 4.320 0.000 0.000 0.208 187 K C 1.990 178.592 176.600 0.004 0.000 1.048 187 K CA 1.829 58.118 56.287 0.003 0.000 0.929 187 K CB -0.156 32.338 32.500 -0.011 0.000 0.713 187 K HN 0.537 nan 8.250 nan 0.000 0.439 188 E N 0.416 120.610 120.200 -0.010 0.000 2.051 188 E HA -0.178 4.172 4.350 0.000 0.000 0.192 188 E C 2.039 178.640 176.600 0.002 0.000 0.991 188 E CA 1.122 57.515 56.400 -0.012 0.000 0.799 188 E CB -0.137 29.544 29.700 -0.033 0.000 0.748 188 E HN 0.288 nan 8.360 nan 0.000 0.449 189 A N 1.586 124.411 122.820 0.008 0.000 1.908 189 A HA -0.274 4.046 4.320 0.000 0.000 0.218 189 A C 1.945 179.544 177.584 0.026 0.000 1.181 189 A CA 1.688 53.742 52.037 0.029 0.000 0.627 189 A CB -0.483 18.537 19.000 0.034 0.000 0.818 189 A HN 0.205 nan 8.150 nan 0.000 0.445 190 E N -0.446 119.772 120.200 0.030 0.000 2.023 190 E HA -0.191 4.159 4.350 0.000 0.000 0.196 190 E C 1.872 178.492 176.600 0.033 0.000 1.003 190 E CA 1.230 57.657 56.400 0.045 0.000 0.809 190 E CB -0.324 29.435 29.700 0.100 0.000 0.755 190 E HN 0.393 nan 8.360 nan 0.000 0.449 191 L N 0.661 121.900 121.223 0.027 0.000 2.079 191 L HA -0.172 4.168 4.340 0.000 0.000 0.210 191 L C 2.409 179.287 176.870 0.014 0.000 1.081 191 L CA 1.226 56.077 54.840 0.018 0.000 0.752 191 L CB -1.097 40.969 42.059 0.010 0.000 0.896 191 L HN 0.197 nan 8.230 nan 0.000 0.433 192 L N -1.061 120.172 121.223 0.015 0.000 2.083 192 L HA -0.155 4.185 4.340 0.000 0.000 0.209 192 L C 2.458 179.337 176.870 0.015 0.000 1.083 192 L CA 1.381 56.233 54.840 0.019 0.000 0.752 192 L CB -0.482 41.596 42.059 0.031 0.000 0.899 192 L HN 0.008 nan 8.230 nan 0.000 0.433 193 V N -1.251 118.669 119.914 0.011 0.000 2.323 193 V HA -0.232 3.888 4.120 0.000 0.000 0.244 193 V C 2.419 178.510 176.094 -0.006 0.000 1.041 193 V CA 1.154 63.453 62.300 -0.003 0.000 1.025 193 V CB -0.467 31.346 31.823 -0.017 0.000 0.656 193 V HN 0.305 nan 8.190 nan 0.000 0.451 194 L N 0.311 121.534 121.223 0.000 0.000 2.012 194 L HA -0.186 4.154 4.340 0.000 0.000 0.210 194 L C 2.415 179.286 176.870 0.002 0.000 1.073 194 L CA 2.017 56.859 54.840 0.002 0.000 0.748 194 L CB -1.042 41.025 42.059 0.013 0.000 0.891 194 L HN 0.341 nan 8.230 nan 0.000 0.431 195 K N -0.183 120.219 120.400 0.004 0.000 1.991 195 K HA -0.196 4.124 4.320 0.000 0.000 0.212 195 K C 2.121 178.721 176.600 -0.000 0.000 1.049 195 K CA 1.977 58.266 56.287 0.003 0.000 0.932 195 K CB -0.291 32.212 32.500 0.005 0.000 0.717 195 K HN 0.285 nan 8.250 nan 0.000 0.441 196 I N 1.401 121.971 120.570 -0.000 0.000 2.264 196 I HA -0.293 3.877 4.170 0.000 0.000 0.248 196 I C 2.363 178.474 176.117 -0.010 0.000 1.111 196 I CA 0.977 62.275 61.300 -0.005 0.000 1.382 196 I CB -0.255 37.742 38.000 -0.005 0.000 1.060 196 I HN 0.255 nan 8.210 nan 0.000 0.418 197 L N 0.720 121.936 121.223 -0.011 0.000 2.046 197 L HA -0.231 4.109 4.340 0.000 0.000 0.208 197 L C 2.687 179.552 176.870 -0.009 0.000 1.077 197 L CA 1.446 56.278 54.840 -0.013 0.000 0.747 197 L CB -0.488 41.563 42.059 -0.014 0.000 0.896 197 L HN 0.230 nan 8.230 nan 0.000 0.432 198 K N -0.117 120.280 120.400 -0.006 0.000 2.103 198 K HA -0.232 4.088 4.320 0.000 0.000 0.207 198 K C 2.071 178.669 176.600 -0.004 0.000 1.048 198 K CA 1.465 57.750 56.287 -0.004 0.000 0.930 198 K CB 0.046 32.545 32.500 -0.001 0.000 0.716 198 K HN 0.403 nan 8.250 nan 0.000 0.444 199 Q N -0.028 119.769 119.800 -0.005 0.000 2.079 199 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 199 Q C 2.151 178.148 176.000 -0.006 0.000 0.974 199 Q CA 1.752 57.552 55.803 -0.005 0.000 0.840 199 Q CB 0.056 28.792 28.738 -0.004 0.000 0.898 199 Q HN 0.370 nan 8.270 nan 0.000 0.430 200 V N -2.584 117.324 119.914 -0.009 0.000 2.878 200 V HA 0.076 4.196 4.120 0.000 0.000 0.250 200 V C 1.136 177.225 176.094 -0.009 0.000 1.075 200 V CA 0.304 62.597 62.300 -0.011 0.000 1.096 200 V CB -0.363 31.450 31.823 -0.016 0.000 0.724 200 V HN 0.142 nan 8.190 nan 0.000 0.467 201 M N 1.752 121.347 119.600 -0.008 0.000 2.239 201 M HA 0.218 4.698 4.480 0.000 0.000 0.348 201 M C 0.614 176.911 176.300 -0.005 0.000 1.239 201 M CA 0.318 55.614 55.300 -0.007 0.000 1.114 201 M CB 0.419 33.016 32.600 -0.006 0.000 1.641 201 M HN 0.317 nan 8.290 nan 0.000 0.453 206 K N 2.094 122.493 120.400 -0.000 0.000 2.363 206 K HA 0.225 4.545 4.320 0.000 0.000 0.289 206 K C 0.183 176.783 176.600 0.000 0.000 1.063 206 K CA -0.286 56.001 56.287 -0.000 0.000 0.967 206 K CB 0.280 32.781 32.500 0.000 0.000 0.987 206 K HN 0.573 nan 8.250 nan 0.000 0.473 207 L N 5.463 126.686 121.223 0.000 0.000 2.559 207 L HA -0.050 4.290 4.340 0.000 0.000 0.274 207 L C -0.448 176.423 176.870 0.003 0.000 1.205 207 L CA 0.607 55.447 54.840 0.001 0.000 0.907 207 L CB 0.186 42.245 42.059 0.000 0.000 1.153 207 L HN 0.857 nan 8.230 nan 0.000 0.490 208 D N 3.363 123.766 120.400 0.004 0.000 2.664 208 D HA 0.122 4.762 4.640 0.000 0.000 0.292 208 D C -0.979 175.327 176.300 0.009 0.000 1.214 208 D CA -0.739 53.264 54.000 0.006 0.000 0.932 208 D CB 0.607 41.410 40.800 0.005 0.000 1.420 208 D HN 0.493 nan 8.370 nan 0.000 0.471 209 E N 0.898 121.105 120.200 0.011 0.000 1.896 209 E HA 0.364 4.714 4.350 0.000 0.000 0.276 209 E C 0.185 176.793 176.600 0.014 0.000 1.171 209 E CA 0.007 56.417 56.400 0.016 0.000 1.118 209 E CB -1.245 28.466 29.700 0.018 0.000 1.077 209 E HN 0.832 nan 8.360 nan 0.000 0.452 210 A N 2.433 125.255 122.820 0.003 0.000 2.864 210 A HA -0.252 4.068 4.320 0.000 0.000 0.544 210 A C -0.090 177.493 177.584 -0.001 0.000 2.022 210 A CA 1.327 53.363 52.037 -0.002 0.000 2.336 210 A CB -0.485 18.514 19.000 -0.002 0.000 1.428 210 A HN 0.856 nan 8.150 nan 0.000 0.609 211 Q N 0.184 119.976 119.800 -0.013 0.000 2.309 211 Q HA 0.741 5.081 4.340 0.000 0.000 0.273 211 Q C -1.433 174.524 176.000 -0.072 0.000 1.040 211 Q CA -0.809 54.981 55.803 -0.022 0.000 0.834 211 Q CB 1.354 30.086 28.738 -0.011 0.000 1.345 211 Q HN 0.870 nan 8.270 nan 0.000 0.414 212 L N 1.710 122.859 121.223 -0.124 0.000 2.313 212 L HA 0.799 5.139 4.340 0.000 0.000 0.268 212 L C -0.454 176.045 176.870 -0.618 0.000 1.010 212 L CA -0.649 53.994 54.840 -0.328 0.000 0.814 212 L CB 2.132 43.995 42.059 -0.327 0.000 1.304 212 L HN 0.931 nan 8.230 nan 0.000 0.441 213 S N -0.210 114.980 115.700 -0.850 0.000 2.595 213 S HA 0.679 5.149 4.470 0.000 0.000 0.270 213 S C -1.026 173.169 174.600 -0.675 0.000 1.145 213 S CA -0.874 56.804 58.200 -0.870 0.000 0.825 213 S CB 1.351 64.245 63.200 -0.510 0.000 1.107 213 S HN 1.017 nan 8.310 nan 0.000 0.461 214 C N 1.181 120.188 119.300 -0.487 0.000 3.318 214 C HA 0.894 5.354 4.460 0.000 0.000 0.322 214 C C -1.432 173.506 174.990 -0.087 0.000 1.398 214 C CA -0.745 58.164 59.018 -0.182 0.000 1.339 214 C CB 0.939 28.661 27.740 -0.031 0.000 1.668 214 C HN 1.225 nan 8.230 nan 0.000 0.462 215 I N 3.181 123.791 120.570 0.067 0.000 2.478 215 I HA 0.654 4.824 4.170 0.000 0.000 0.287 215 I C -0.363 175.883 176.117 0.215 0.000 1.042 215 I CA 0.307 61.726 61.300 0.198 0.000 1.067 215 I CB 1.863 40.066 38.000 0.339 0.000 1.233 215 I HN 1.185 nan 8.210 nan 0.000 0.431 216 T N 3.233 117.914 114.554 0.212 0.000 2.887 216 T HA 0.371 4.721 4.350 0.000 0.000 0.288 216 T C 0.858 175.688 174.700 0.217 0.000 1.021 216 T CA -0.785 61.458 62.100 0.239 0.000 1.000 216 T CB 2.466 71.392 68.868 0.098 0.000 1.034 216 T HN 0.735 nan 8.240 nan 0.000 0.467 217 K N 0.870 121.339 120.400 0.115 0.000 2.103 217 K HA -0.230 4.090 4.320 0.000 0.000 0.207 217 K C 2.061 178.655 176.600 -0.010 0.000 1.048 217 K CA 1.621 57.793 56.287 -0.192 0.000 0.930 217 K CB -0.093 32.041 32.500 -0.610 0.000 0.716 217 K HN 0.786 nan 8.250 nan 0.000 0.444 218 Q N 0.253 120.070 119.800 0.028 0.000 2.016 218 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 218 Q C 0.320 176.350 176.000 0.050 0.000 0.978 218 Q CA 2.253 58.077 55.803 0.035 0.000 0.833 218 Q CB 0.211 28.968 28.738 0.031 0.000 0.895 218 Q HN 0.419 nan 8.270 nan 0.000 0.427 219 D N -1.039 119.399 120.400 0.064 0.000 2.433 219 D HA 0.272 4.912 4.640 0.000 0.000 0.211 219 D C 0.250 176.611 176.300 0.101 0.000 1.114 219 D CA 0.532 54.573 54.000 0.067 0.000 0.837 219 D CB 1.069 41.896 40.800 0.045 0.000 0.984 219 D HN 0.486 nan 8.370 nan 0.000 0.505 220 G N 1.404 110.286 108.800 0.137 0.000 2.645 220 G HA2 -0.301 3.659 3.960 0.000 0.000 0.239 220 G HA3 -0.301 3.659 3.960 0.000 0.000 0.239 220 G C -0.386 174.645 174.900 0.217 0.000 1.331 220 G CA -0.633 44.588 45.100 0.201 0.000 0.890 220 G HN 0.268 nan 8.290 nan 0.000 0.572 221 F N 2.049 122.063 119.950 0.108 0.000 2.504 221 F HA 0.619 5.146 4.527 0.000 0.000 0.369 221 F C 0.440 176.289 175.800 0.082 0.000 1.082 221 F CA -0.037 58.014 58.000 0.085 0.000 1.216 221 F CB 0.610 39.645 39.000 0.058 0.000 1.108 221 F HN 0.363 nan 8.300 nan 0.000 0.554 222 K N 7.971 128.001 120.400 -0.617 0.000 2.468 222 K HA 0.432 4.752 4.320 0.000 0.000 0.252 222 K C -1.065 175.203 176.600 -0.554 0.000 0.932 222 K CA -0.556 55.502 56.287 -0.383 0.000 0.794 222 K CB 2.477 34.938 32.500 -0.066 0.000 1.241 222 K HN 0.640 nan 8.250 nan 0.000 0.428 223 I N 3.487 123.878 120.570 -0.298 0.000 2.312 223 I HA 0.239 4.409 4.170 0.000 0.000 0.290 223 I C 0.098 176.262 176.117 0.079 0.000 1.008 223 I CA -0.827 60.366 61.300 -0.180 0.000 1.226 223 I CB 0.489 38.463 38.000 -0.044 0.000 1.371 223 I HN 0.387 nan 8.210 nan 0.000 0.468 224 Y N 5.342 125.567 120.300 -0.126 0.000 2.632 224 Y HA -0.054 4.496 4.550 0.000 0.000 0.329 224 Y C 1.059 176.930 175.900 -0.049 0.000 1.174 224 Y CA -1.100 56.952 58.100 -0.079 0.000 1.469 224 Y CB 0.362 38.780 38.460 -0.069 0.000 1.242 224 Y HN 0.577 nan 8.280 nan 0.000 0.540 225 D N 2.422 122.883 120.400 0.102 0.000 2.344 225 D HA -0.040 4.600 4.640 0.000 0.000 0.244 225 D C 0.161 176.492 176.300 0.053 0.000 1.134 225 D CA -0.310 53.723 54.000 0.055 0.000 0.930 225 D CB 0.700 41.514 40.800 0.023 0.000 1.175 225 D HN 0.637 nan 8.370 nan 0.000 0.437 226 N N 0.399 119.122 118.700 0.038 0.000 2.060 226 N HA -0.244 4.496 4.740 0.000 0.000 0.195 226 N C 1.199 176.723 175.510 0.022 0.000 1.028 226 N CA 1.562 54.631 53.050 0.031 0.000 0.861 226 N CB -0.059 38.441 38.487 0.021 0.000 1.029 226 N HN 0.493 nan 8.380 nan 0.000 0.428 227 E N 1.031 121.236 120.200 0.009 0.000 2.085 227 E HA -0.195 4.155 4.350 0.000 0.000 0.194 227 E C 1.804 178.398 176.600 -0.011 0.000 0.994 227 E CA 1.069 57.468 56.400 -0.003 0.000 0.801 227 E CB -0.073 29.621 29.700 -0.010 0.000 0.743 227 E HN 0.308 nan 8.360 nan 0.000 0.453 228 K N -0.164 120.223 120.400 -0.021 0.000 2.097 228 K HA -0.120 4.200 4.320 0.000 0.000 0.206 228 K C 1.834 178.425 176.600 -0.016 0.000 1.049 228 K CA 1.658 57.910 56.287 -0.059 0.000 0.933 228 K CB -0.072 32.343 32.500 -0.141 0.000 0.717 228 K HN 0.082 nan 8.250 nan 0.000 0.442 229 T N 0.512 115.095 114.554 0.048 0.000 2.896 229 T HA 0.001 4.351 4.350 0.000 0.000 0.263 229 T C 1.784 176.508 174.700 0.040 0.000 1.050 229 T CA 0.927 63.077 62.100 0.084 0.000 1.140 229 T CB -0.170 68.761 68.868 0.104 0.000 0.877 229 T HN 0.395 nan 8.240 nan 0.000 0.457 230 A N 2.016 124.850 122.820 0.023 0.000 1.917 230 A HA -0.222 4.098 4.320 0.000 0.000 0.219 230 A C 2.152 179.739 177.584 0.006 0.000 1.182 230 A CA 1.900 53.945 52.037 0.012 0.000 0.633 230 A CB -0.588 18.416 19.000 0.006 0.000 0.819 230 A HN 0.609 nan 8.150 nan 0.000 0.448 231 E N -0.328 119.871 120.200 -0.001 0.000 2.106 231 E HA -0.099 4.251 4.350 0.000 0.000 0.192 231 E C 1.923 178.521 176.600 -0.003 0.000 0.984 231 E CA 0.962 57.357 56.400 -0.008 0.000 0.806 231 E CB -0.278 29.410 29.700 -0.021 0.000 0.750 231 E HN 0.626 nan 8.360 nan 0.000 0.458 232 L N 0.998 122.225 121.223 0.006 0.000 2.141 232 L HA -0.060 4.280 4.340 0.000 0.000 0.209 232 L C 1.544 178.424 176.870 0.017 0.000 1.094 232 L CA 0.383 55.233 54.840 0.016 0.000 0.763 232 L CB -0.174 41.913 42.059 0.047 0.000 0.908 232 L HN 0.090 nan 8.230 nan 0.000 0.437 236 E N 1.488 121.687 120.200 -0.002 0.000 2.204 236 E HA -0.131 4.219 4.350 0.000 0.000 0.195 236 E C 1.739 178.338 176.600 -0.001 0.000 0.990 236 E CA 0.940 57.338 56.400 -0.003 0.000 0.821 236 E CB 0.185 29.883 29.700 -0.005 0.000 0.750 236 E HN 0.385 nan 8.360 nan 0.000 0.477 237 L N 0.995 122.219 121.223 0.002 0.000 2.068 237 L HA -0.112 4.228 4.340 0.000 0.000 0.204 237 L C 2.517 179.387 176.870 0.000 0.000 1.076 237 L CA 1.523 56.364 54.840 0.002 0.000 0.753 237 L CB -0.513 41.549 42.059 0.005 0.000 0.910 237 L HN 0.115 nan 8.230 nan 0.000 0.439 238 K N 0.205 120.605 120.400 0.000 0.000 2.113 238 K HA -0.256 4.064 4.320 0.000 0.000 0.208 238 K C 1.748 178.347 176.600 -0.002 0.000 1.047 238 K CA 2.004 58.291 56.287 -0.000 0.000 0.928 238 K CB -0.002 32.498 32.500 -0.000 0.000 0.716 238 K HN 0.444 nan 8.250 nan 0.000 0.446 239 E N 0.205 120.404 120.200 -0.002 0.000 2.047 239 E HA -0.134 4.216 4.350 0.000 0.000 0.191 239 E C 1.968 178.566 176.600 -0.004 0.000 0.987 239 E CA 1.167 57.565 56.400 -0.004 0.000 0.799 239 E CB 0.123 29.821 29.700 -0.005 0.000 0.752 239 E HN 0.271 nan 8.360 nan 0.000 0.449 240 K N 0.708 121.106 120.400 -0.004 0.000 2.211 240 K HA -0.120 4.200 4.320 0.000 0.000 0.203 240 K C 1.945 178.543 176.600 -0.004 0.000 1.050 240 K CA 0.877 57.161 56.287 -0.005 0.000 0.945 240 K CB 0.045 32.542 32.500 -0.006 0.000 0.732 240 K HN 0.188 nan 8.250 nan 0.000 0.451 241 E N 0.661 120.859 120.200 -0.003 0.000 2.046 241 E HA -0.105 4.245 4.350 0.000 0.000 0.190 241 E C 2.016 178.614 176.600 -0.003 0.000 0.982 241 E CA 0.856 57.254 56.400 -0.003 0.000 0.800 241 E CB -0.046 29.653 29.700 -0.002 0.000 0.756 241 E HN 0.261 nan 8.360 nan 0.000 0.449 242 A N 1.454 124.273 122.820 -0.003 0.000 2.121 242 A HA 0.017 4.337 4.320 0.000 0.000 0.218 242 A C 2.266 179.848 177.584 -0.003 0.000 1.154 242 A CA 1.180 53.215 52.037 -0.003 0.000 0.679 242 A CB -0.363 18.636 19.000 -0.003 0.000 0.795 242 A HN 0.247 nan 8.150 nan 0.000 0.458 243 A N -1.689 121.128 122.820 -0.004 0.000 2.172 243 A HA 0.224 4.544 4.320 0.000 0.000 0.216 243 A C 0.808 178.390 177.584 -0.005 0.000 1.154 243 A CA 1.157 53.191 52.037 -0.005 0.000 0.701 243 A CB -0.041 18.956 19.000 -0.006 0.000 0.789 243 A HN 0.427 nan 8.150 nan 0.000 0.465 244 E N 0.000 120.197 120.200 -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