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 2gpl_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 0.000 176.283 176.300 -0.029 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 9 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 10 R N 0.310 120.791 120.500 -0.032 0.000 2.536 10 R HA 0.596 4.936 4.340 0.000 0.000 0.269 10 R C 0.375 176.664 176.300 -0.018 0.000 1.113 10 R CA -0.082 55.995 56.100 -0.038 0.000 0.948 10 R CB 1.370 31.612 30.300 -0.096 0.000 1.237 10 R HN 0.411 nan 8.270 nan 0.000 0.441 11 G N 1.120 109.920 108.800 -0.000 0.000 2.378 11 G HA2 -0.169 3.791 3.960 0.000 0.000 0.334 11 G HA3 -0.169 3.791 3.960 0.000 0.000 0.334 11 G C 0.466 175.384 174.900 0.029 0.000 1.339 11 G CA 0.744 45.851 45.100 0.012 0.000 1.158 11 G HN 0.988 nan 8.290 nan 0.000 0.636 12 E N -2.213 117.968 120.200 -0.032 0.000 4.809 12 E HA -0.402 3.948 4.350 0.000 0.000 0.177 12 E C 0.625 177.210 176.600 -0.025 0.000 0.994 12 E CA 2.409 58.795 56.400 -0.023 0.000 1.398 12 E CB -0.647 29.041 29.700 -0.020 0.000 1.720 12 E HN 1.794 nan 8.360 nan 0.000 0.335 13 S N -2.115 113.616 115.700 0.053 0.000 2.651 13 S HA 0.211 4.681 4.470 0.000 0.000 0.270 13 S C -0.296 174.219 174.600 -0.142 0.000 0.659 13 S CA -0.026 58.137 58.200 -0.061 0.000 1.282 13 S CB -0.176 62.903 63.200 -0.202 0.000 1.578 13 S HN 0.373 nan 8.310 nan 0.000 0.493 14 D N -0.078 120.269 120.400 -0.088 0.000 5.004 14 D HA 0.137 4.777 4.640 0.000 0.000 0.132 14 D C -1.105 175.145 176.300 -0.083 0.000 0.647 14 D CA 0.916 54.887 54.000 -0.048 0.000 0.939 14 D CB -1.144 39.661 40.800 0.008 0.000 0.696 14 D HN 0.879 nan 8.370 nan 0.000 0.599 15 F N 0.308 120.323 119.950 0.109 0.000 2.608 15 F HA 0.518 5.045 4.527 -0.000 0.000 0.309 15 F C 0.169 175.921 175.800 -0.080 0.000 1.103 15 F CA -0.545 57.432 58.000 -0.038 0.000 0.954 15 F CB 1.964 40.945 39.000 -0.032 0.000 1.267 15 F HN 0.270 nan 8.300 nan 0.000 0.444 16 S N 1.994 117.557 115.700 -0.228 0.000 2.645 16 S HA 0.430 4.900 4.470 0.000 0.000 0.266 16 S C -2.211 172.368 174.600 -0.036 0.000 1.258 16 S CA -1.072 56.890 58.200 -0.396 0.000 0.990 16 S CB 1.373 64.085 63.200 -0.814 0.000 0.967 16 S HN 0.398 nan 8.310 nan 0.000 0.556 17 P HA -0.004 nan 4.420 nan 0.000 0.236 17 P C 0.834 178.122 177.300 -0.019 0.000 1.172 17 P CA 0.763 63.881 63.100 0.031 0.000 0.759 17 P CB -0.434 31.303 31.700 0.061 0.000 0.843 18 S N -1.271 114.241 115.700 -0.315 0.000 2.812 18 S HA -0.063 4.407 4.470 0.000 0.000 0.253 18 S C 1.989 176.479 174.600 -0.183 0.000 0.990 18 S CA 0.616 58.707 58.200 -0.182 0.000 1.010 18 S CB -1.911 61.212 63.200 -0.127 0.000 0.787 18 S HN 0.350 nan 8.310 nan 0.000 0.547 19 G N 2.302 111.050 108.800 -0.086 0.000 2.445 19 G HA2 -0.519 3.441 3.960 0.000 0.000 0.257 19 G HA3 -0.519 3.441 3.960 0.000 0.000 0.257 19 G C 0.285 175.212 174.900 0.044 0.000 0.998 19 G CA 0.948 45.968 45.100 -0.133 0.000 0.656 19 G HN 1.151 nan 8.290 nan 0.000 0.580 20 N N 0.419 119.123 118.700 0.006 0.000 2.028 20 N HA 0.009 4.749 4.740 0.000 0.000 0.268 20 N C 0.535 176.046 175.510 0.002 0.000 1.217 20 N CA 1.065 54.117 53.050 0.004 0.000 0.849 20 N CB -0.256 38.233 38.487 0.003 0.000 1.050 20 N HN 1.459 nan 8.380 nan 0.000 0.479 21 L N -1.388 119.758 121.223 -0.127 0.000 3.133 21 L HA -0.284 4.056 4.340 0.000 0.000 0.532 21 L C 0.849 177.556 176.870 -0.272 0.000 1.002 21 L CA 0.170 54.857 54.840 -0.254 0.000 1.276 21 L CB -0.891 41.056 42.059 -0.186 0.000 1.195 21 L HN 0.577 nan 8.230 nan 0.000 0.594 22 F N 0.700 120.493 119.950 -0.261 0.000 2.045 22 F HA -0.323 4.204 4.527 -0.000 0.000 0.297 22 F C 2.402 177.729 175.800 -0.788 0.000 1.114 22 F CA 2.145 59.794 58.000 -0.585 0.000 1.207 22 F CB -0.276 38.424 39.000 -0.501 0.000 0.964 22 F HN 0.634 nan 8.300 nan 0.000 0.486 23 Q N 0.159 119.826 119.800 -0.222 0.000 2.197 23 Q HA -0.157 4.183 4.340 0.000 0.000 0.207 23 Q C 2.507 178.391 176.000 -0.193 0.000 0.984 23 Q CA 1.346 57.032 55.803 -0.194 0.000 0.869 23 Q CB -0.900 27.757 28.738 -0.136 0.000 0.906 23 Q HN 0.351 nan 8.270 nan 0.000 0.426 24 V N 1.169 120.992 119.914 -0.152 0.000 2.379 24 V HA -0.177 3.943 4.120 0.000 0.000 0.245 24 V C 2.181 178.248 176.094 -0.046 0.000 1.044 24 V CA 1.448 63.695 62.300 -0.089 0.000 1.036 24 V CB -0.302 31.514 31.823 -0.011 0.000 0.664 24 V HN 0.251 nan 8.190 nan 0.000 0.453 25 E N -0.315 119.835 120.200 -0.084 0.000 2.072 25 E HA -0.169 4.181 4.350 0.000 0.000 0.191 25 E C 2.187 178.882 176.600 0.159 0.000 0.985 25 E CA 1.311 57.715 56.400 0.008 0.000 0.801 25 E CB -0.418 29.265 29.700 -0.027 0.000 0.750 25 E HN 0.660 nan 8.360 nan 0.000 0.452 26 Y N 0.984 121.313 120.300 0.048 0.000 2.352 26 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 26 Y C 2.664 178.570 175.900 0.010 0.000 1.136 26 Y CA 0.512 58.633 58.100 0.037 0.000 1.227 26 Y CB -1.107 37.378 38.460 0.041 0.000 0.991 26 Y HN -0.014 nan 8.280 nan 0.000 0.545 27 S N -0.142 115.637 115.700 0.133 0.000 2.368 27 S HA -0.120 4.350 4.470 0.000 0.000 0.224 27 S C 1.998 176.641 174.600 0.071 0.000 1.029 27 S CA 0.770 59.005 58.200 0.059 0.000 0.988 27 S CB -0.322 62.869 63.200 -0.015 0.000 0.838 27 S HN 0.229 nan 8.310 nan 0.000 0.462 28 L N 2.018 123.289 121.223 0.079 0.000 2.191 28 L HA 0.051 4.391 4.340 0.000 0.000 0.212 28 L C 2.537 179.454 176.870 0.077 0.000 1.103 28 L CA 1.494 56.382 54.840 0.079 0.000 0.769 28 L CB -0.999 41.107 42.059 0.079 0.000 0.908 28 L HN 0.290 nan 8.230 nan 0.000 0.438 29 E N -0.495 119.760 120.200 0.091 0.000 2.047 29 E HA -0.101 4.249 4.350 0.000 0.000 0.191 29 E C 2.323 178.952 176.600 0.048 0.000 0.987 29 E CA 1.283 57.724 56.400 0.069 0.000 0.799 29 E CB -0.368 29.377 29.700 0.074 0.000 0.752 29 E HN 0.403 nan 8.360 nan 0.000 0.449 30 A N 1.312 124.162 122.820 0.050 0.000 1.978 30 A HA -0.168 4.152 4.320 0.000 0.000 0.220 30 A C 2.309 179.913 177.584 0.034 0.000 1.170 30 A CA 1.191 53.250 52.037 0.035 0.000 0.636 30 A CB -0.710 18.312 19.000 0.037 0.000 0.810 30 A HN 0.200 nan 8.150 nan 0.000 0.448 31 I N -0.849 119.747 120.570 0.044 0.000 2.394 31 I HA -0.228 3.942 4.170 0.000 0.000 0.251 31 I C 2.270 178.404 176.117 0.029 0.000 1.136 31 I CA 1.282 62.607 61.300 0.042 0.000 1.425 31 I CB -0.258 37.779 38.000 0.062 0.000 1.079 31 I HN 0.305 nan 8.210 nan 0.000 0.425 32 K N 0.856 121.272 120.400 0.028 0.000 2.147 32 K HA -0.091 4.229 4.320 0.000 0.000 0.205 32 K C 1.875 178.480 176.600 0.008 0.000 1.049 32 K CA 1.126 57.422 56.287 0.015 0.000 0.936 32 K CB -0.091 32.419 32.500 0.018 0.000 0.722 32 K HN 0.339 nan 8.250 nan 0.000 0.446 33 L N 0.417 121.646 121.223 0.011 0.000 2.478 33 L HA 0.039 4.379 4.340 0.000 0.000 0.223 33 L C 1.372 178.245 176.870 0.005 0.000 1.140 33 L CA -0.252 54.592 54.840 0.006 0.000 0.842 33 L CB -0.555 41.508 42.059 0.007 0.000 0.953 33 L HN 0.093 nan 8.230 nan 0.000 0.452 34 G N -0.380 108.424 108.800 0.007 0.000 2.634 34 G HA2 0.219 4.179 3.960 0.000 0.000 0.255 34 G HA3 0.219 4.179 3.960 0.000 0.000 0.255 34 G C -0.087 174.812 174.900 -0.002 0.000 1.205 34 G CA -0.380 44.722 45.100 0.005 0.000 0.884 34 G HN 0.070 nan 8.290 nan 0.000 0.549 35 S N -0.275 115.423 115.700 -0.003 0.000 2.560 35 S HA 0.218 4.688 4.470 0.000 0.000 0.284 35 S C 0.866 175.458 174.600 -0.014 0.000 1.327 35 S CA -0.202 57.994 58.200 -0.007 0.000 1.055 35 S CB 0.644 63.841 63.200 -0.005 0.000 0.868 35 S HN 0.658 nan 8.310 nan 0.000 0.506 36 T N 3.025 117.568 114.554 -0.019 0.000 2.932 36 T HA 0.442 4.792 4.350 0.000 0.000 0.312 36 T C 0.151 174.832 174.700 -0.031 0.000 1.071 36 T CA -0.163 61.919 62.100 -0.030 0.000 1.128 36 T CB 0.465 69.314 68.868 -0.030 0.000 0.984 36 T HN 0.756 nan 8.240 nan 0.000 0.549 37 A N 2.900 125.693 122.820 -0.045 0.000 2.455 37 A HA 0.771 5.091 4.320 0.000 0.000 0.300 37 A C -0.944 176.601 177.584 -0.066 0.000 1.040 37 A CA -0.744 51.267 52.037 -0.044 0.000 0.697 37 A CB 1.114 20.095 19.000 -0.033 0.000 1.265 37 A HN 0.789 nan 8.150 nan 0.000 0.407 38 I N 1.308 121.844 120.570 -0.057 0.000 2.647 38 I HA 0.650 4.820 4.170 0.000 0.000 0.295 38 I C 0.397 176.483 176.117 -0.052 0.000 1.078 38 I CA -0.672 60.588 61.300 -0.068 0.000 1.048 38 I CB 2.743 40.711 38.000 -0.053 0.000 1.239 38 I HN 0.778 nan 8.210 nan 0.000 0.421 39 G N 6.451 115.213 108.800 -0.062 0.000 2.643 39 G HA2 0.789 4.749 3.960 0.000 0.000 0.305 39 G HA3 0.789 4.749 3.960 0.000 0.000 0.305 39 G C -1.126 173.761 174.900 -0.022 0.000 1.387 39 G CA -0.356 44.725 45.100 -0.031 0.000 0.982 39 G HN 0.441 nan 8.290 nan 0.000 0.501 40 I N 1.679 122.259 120.570 0.015 0.000 2.447 40 I HA 0.519 4.689 4.170 0.000 0.000 0.287 40 I C 0.108 176.278 176.117 0.089 0.000 1.023 40 I CA -0.972 60.368 61.300 0.066 0.000 1.083 40 I CB 2.236 40.305 38.000 0.115 0.000 1.245 40 I HN 0.563 nan 8.210 nan 0.000 0.434 41 A N 4.650 127.539 122.820 0.116 0.000 2.271 41 A HA 0.783 5.103 4.320 0.000 0.000 0.317 41 A C 0.012 177.746 177.584 0.251 0.000 1.245 41 A CA -0.388 51.728 52.037 0.132 0.000 0.857 41 A CB 0.818 19.873 19.000 0.092 0.000 1.175 41 A HN 0.747 nan 8.150 nan 0.000 0.512 42 T N -0.699 113.927 114.554 0.120 0.000 2.907 42 T HA 0.460 4.810 4.350 0.000 0.000 0.290 42 T C 0.400 175.108 174.700 0.013 0.000 1.066 42 T CA -0.767 61.395 62.100 0.104 0.000 1.012 42 T CB 1.270 70.146 68.868 0.014 0.000 1.184 42 T HN 0.453 nan 8.240 nan 0.000 0.522 43 K N -0.021 120.418 120.400 0.065 0.000 2.589 43 K HA 0.081 4.401 4.320 0.000 0.000 0.192 43 K C 1.061 177.684 176.600 0.039 0.000 1.029 43 K CA 0.664 57.034 56.287 0.137 0.000 1.031 43 K CB 0.066 32.645 32.500 0.132 0.000 0.821 43 K HN 0.633 nan 8.250 nan 0.000 0.502 44 E N -0.138 119.947 120.200 -0.192 0.000 2.562 44 E HA 0.130 4.480 4.350 0.000 0.000 0.214 44 E C 0.140 176.397 176.600 -0.572 0.000 0.979 44 E CA -0.369 55.893 56.400 -0.230 0.000 1.002 44 E CB 1.141 30.775 29.700 -0.110 0.000 1.048 44 E HN 0.339 nan 8.360 nan 0.000 0.488 45 G N -0.157 107.926 108.800 -1.195 0.000 2.359 45 G HA2 0.008 3.969 3.960 0.000 0.000 0.303 45 G HA3 0.008 3.969 3.960 0.000 0.000 0.303 45 G C -1.520 173.072 174.900 -0.514 0.000 1.293 45 G CA -0.879 43.508 45.100 -1.188 0.000 0.964 45 G HN -0.017 nan 8.290 nan 0.000 0.531 46 V N -0.315 119.500 119.914 -0.164 0.000 2.656 46 V HA 0.711 4.831 4.120 0.000 0.000 0.307 46 V C 0.154 176.248 176.094 -0.001 0.000 1.051 46 V CA -0.802 61.495 62.300 -0.005 0.000 0.893 46 V CB 1.617 33.511 31.823 0.118 0.000 0.999 46 V HN 0.869 nan 8.190 nan 0.000 0.426 47 V N 5.357 125.266 119.914 -0.009 0.000 2.547 47 V HA 0.585 4.705 4.120 0.000 0.000 0.299 47 V C -0.680 175.390 176.094 -0.041 0.000 1.040 47 V CA -0.604 61.665 62.300 -0.051 0.000 0.913 47 V CB 1.766 33.562 31.823 -0.044 0.000 0.992 47 V HN 0.594 nan 8.190 nan 0.000 0.449 48 L N 3.475 124.647 121.223 -0.086 0.000 2.409 48 L HA 0.880 5.220 4.340 0.000 0.000 0.272 48 L C 0.167 176.980 176.870 -0.095 0.000 0.980 48 L CA 0.213 55.026 54.840 -0.046 0.000 0.826 48 L CB 1.777 43.855 42.059 0.032 0.000 1.268 48 L HN 0.789 nan 8.230 nan 0.000 0.407 49 G N 2.512 111.273 108.800 -0.066 0.000 2.571 49 G HA2 0.734 4.694 3.960 0.000 0.000 0.304 49 G HA3 0.734 4.694 3.960 0.000 0.000 0.304 49 G C -1.548 173.328 174.900 -0.041 0.000 1.314 49 G CA -0.485 44.574 45.100 -0.069 0.000 0.975 49 G HN 0.692 nan 8.290 nan 0.000 0.485 50 V N -1.485 118.409 119.914 -0.033 0.000 3.114 50 V HA 0.766 4.886 4.120 0.000 0.000 0.308 50 V C -0.601 175.483 176.094 -0.016 0.000 1.168 50 V CA -1.230 61.058 62.300 -0.021 0.000 1.015 50 V CB 1.971 33.788 31.823 -0.010 0.000 1.050 50 V HN 0.865 nan 8.190 nan 0.000 0.433 51 E N 1.345 121.537 120.200 -0.013 0.000 2.130 51 E HA 0.343 4.693 4.350 0.000 0.000 0.284 51 E C 0.274 176.872 176.600 -0.004 0.000 1.018 51 E CA -0.606 55.788 56.400 -0.009 0.000 0.817 51 E CB 1.719 31.413 29.700 -0.010 0.000 1.078 51 E HN 0.706 nan 8.360 nan 0.000 0.396 52 K N 2.745 123.144 120.400 -0.002 0.000 2.009 52 K HA -0.132 4.188 4.320 0.000 0.000 0.210 52 K C 0.506 177.107 176.600 0.002 0.000 1.049 52 K CA 1.178 57.466 56.287 0.002 0.000 0.929 52 K CB -0.133 32.370 32.500 0.004 0.000 0.714 52 K HN 0.662 nan 8.250 nan 0.000 0.440 53 R N -0.439 120.061 120.500 0.001 0.000 3.209 53 R HA -0.207 4.133 4.340 0.000 0.000 0.252 53 R C -0.981 175.320 176.300 0.002 0.000 0.958 53 R CA 0.133 56.233 56.100 0.000 0.000 0.651 53 R CB -1.780 28.520 30.300 -0.001 0.000 1.142 53 R HN 0.308 nan 8.270 nan 0.000 0.441 54 A N 0.552 123.374 122.820 0.003 0.000 2.429 54 A HA 0.205 4.525 4.320 0.000 0.000 0.242 54 A C 1.476 179.061 177.584 0.003 0.000 1.088 54 A CA 0.510 52.549 52.037 0.003 0.000 0.784 54 A CB 0.305 19.308 19.000 0.004 0.000 1.038 54 A HN 0.704 nan 8.150 nan 0.000 0.501 55 T N -2.359 112.197 114.554 0.003 0.000 3.069 55 T HA 0.420 4.770 4.350 0.000 0.000 0.252 55 T C 0.383 175.084 174.700 0.002 0.000 1.053 55 T CA 0.547 62.648 62.100 0.002 0.000 0.964 55 T CB -0.265 68.605 68.868 0.002 0.000 1.005 55 T HN 1.364 nan 8.240 nan 0.000 0.532 56 S N 1.067 116.769 115.700 0.002 0.000 2.552 56 S HA 0.473 4.943 4.470 0.000 0.000 0.272 56 S C -2.505 172.096 174.600 0.003 0.000 1.150 56 S CA -1.012 57.190 58.200 0.002 0.000 0.849 56 S CB 1.918 65.120 63.200 0.002 0.000 1.113 56 S HN -0.072 nan 8.310 nan 0.000 0.458 57 P HA 0.065 nan 4.420 nan 0.000 0.226 57 P C 1.310 178.612 177.300 0.003 0.000 1.153 57 P CA 0.608 63.710 63.100 0.003 0.000 0.777 57 P CB 0.019 31.720 31.700 0.002 0.000 0.794 58 L N -0.965 120.260 121.223 0.003 0.000 2.478 58 L HA 0.057 4.397 4.340 0.000 0.000 0.223 58 L C 1.464 178.337 176.870 0.004 0.000 1.140 58 L CA -0.056 54.786 54.840 0.003 0.000 0.842 58 L CB -0.284 41.777 42.059 0.003 0.000 0.953 58 L HN 0.055 nan 8.230 nan 0.000 0.452 59 L N 1.872 123.097 121.223 0.004 0.000 2.360 59 L HA 0.120 4.460 4.340 0.000 0.000 0.276 59 L C 0.112 176.985 176.870 0.006 0.000 1.121 59 L CA 0.358 55.202 54.840 0.005 0.000 0.845 59 L CB 0.681 42.743 42.059 0.005 0.000 1.143 59 L HN 0.204 nan 8.230 nan 0.000 0.452 60 E N 3.317 123.521 120.200 0.007 0.000 1.944 60 E HA -0.019 4.331 4.350 0.000 0.000 0.272 60 E C 1.367 177.972 176.600 0.009 0.000 1.195 60 E CA 0.205 56.610 56.400 0.008 0.000 0.926 60 E CB 0.505 30.210 29.700 0.008 0.000 1.051 60 E HN 0.763 nan 8.360 nan 0.000 0.404 61 S N 3.061 118.766 115.700 0.008 0.000 2.428 61 S HA -0.249 4.221 4.470 0.000 0.000 0.240 61 S C 1.302 175.909 174.600 0.011 0.000 1.036 61 S CA 1.822 60.028 58.200 0.009 0.000 1.009 61 S CB -0.189 63.016 63.200 0.008 0.000 0.803 61 S HN 0.592 nan 8.310 nan 0.000 0.486 62 D N 1.630 122.038 120.400 0.012 0.000 2.349 62 D HA 0.031 4.671 4.640 0.000 0.000 0.224 62 D C 1.556 177.866 176.300 0.017 0.000 1.029 62 D CA 0.746 54.755 54.000 0.016 0.000 0.879 62 D CB -0.568 40.242 40.800 0.016 0.000 0.906 62 D HN 0.622 nan 8.370 nan 0.000 0.528 63 S N -0.292 115.417 115.700 0.014 0.000 2.605 63 S HA 0.175 4.645 4.470 0.000 0.000 0.217 63 S C 0.608 175.217 174.600 0.014 0.000 0.958 63 S CA -0.709 57.500 58.200 0.014 0.000 0.919 63 S CB -0.663 62.544 63.200 0.012 0.000 0.780 63 S HN 0.212 nan 8.310 nan 0.000 0.507 64 I N 2.332 122.911 120.570 0.014 0.000 2.291 64 I HA 0.307 4.477 4.170 0.000 0.000 0.290 64 I C 0.095 176.222 176.117 0.017 0.000 1.050 64 I CA -0.179 61.129 61.300 0.013 0.000 1.245 64 I CB 1.129 39.135 38.000 0.011 0.000 1.405 64 I HN 0.301 nan 8.210 nan 0.000 0.478 65 E N 7.318 127.529 120.200 0.018 0.000 2.173 65 E HA 0.243 4.593 4.350 0.000 0.000 0.249 65 E C -0.137 176.475 176.600 0.020 0.000 0.923 65 E CA -0.321 56.094 56.400 0.024 0.000 0.754 65 E CB 0.607 30.321 29.700 0.025 0.000 1.177 65 E HN 0.497 nan 8.360 nan 0.000 0.430 66 K N 3.610 124.023 120.400 0.023 0.000 2.387 66 K HA 0.325 4.645 4.320 0.000 0.000 0.203 66 K C -0.120 176.497 176.600 0.029 0.000 1.030 66 K CA 0.033 56.330 56.287 0.017 0.000 1.099 66 K CB 0.731 33.237 32.500 0.010 0.000 0.863 66 K HN 0.451 nan 8.250 nan 0.000 0.529 67 I N 2.022 122.626 120.570 0.056 0.000 2.468 67 I HA 0.195 4.365 4.170 0.000 0.000 0.285 67 I C -0.589 175.611 176.117 0.139 0.000 1.039 67 I CA -1.172 60.195 61.300 0.111 0.000 1.074 67 I CB 1.890 39.980 38.000 0.150 0.000 1.228 67 I HN -0.257 nan 8.210 nan 0.000 0.436 68 V N 1.748 121.685 119.914 0.039 0.000 3.046 68 V HA 0.596 4.716 4.120 0.000 0.000 0.316 68 V C -0.449 175.415 176.094 -0.382 0.000 1.104 68 V CA -0.783 61.485 62.300 -0.053 0.000 1.006 68 V CB 2.062 33.843 31.823 -0.071 0.000 1.058 68 V HN 0.798 nan 8.190 nan 0.000 0.440 69 E N 1.251 121.220 120.200 -0.386 0.000 2.227 69 E HA 0.367 4.717 4.350 0.000 0.000 0.282 69 E C -0.087 176.297 176.600 -0.360 0.000 1.015 69 E CA -0.781 55.224 56.400 -0.659 0.000 0.823 69 E CB 1.482 31.027 29.700 -0.259 0.000 1.081 69 E HN 0.673 nan 8.360 nan 0.000 0.396 70 I N 2.540 122.881 120.570 -0.382 0.000 2.556 70 I HA 0.133 4.303 4.170 0.000 0.000 0.251 70 I C 0.746 176.772 176.117 -0.152 0.000 1.105 70 I CA 0.853 62.015 61.300 -0.230 0.000 1.436 70 I CB -0.568 37.290 38.000 -0.238 0.000 1.139 70 I HN 0.585 nan 8.210 nan 0.000 0.438 71 D N -1.413 118.899 120.400 -0.146 0.000 2.692 71 D HA 0.227 4.867 4.640 0.000 0.000 0.303 71 D C 0.759 177.103 176.300 0.074 0.000 1.278 71 D CA -0.565 53.436 54.000 0.002 0.000 0.852 71 D CB 1.459 42.317 40.800 0.097 0.000 1.375 71 D HN -0.257 nan 8.370 nan 0.000 0.453 72 R N -0.558 120.061 120.500 0.197 0.000 2.200 72 R HA -0.141 4.199 4.340 0.000 0.000 0.234 72 R C 1.073 177.553 176.300 0.300 0.000 1.127 72 R CA 1.393 57.627 56.100 0.224 0.000 0.989 72 R CB -0.141 30.265 30.300 0.176 0.000 0.869 72 R HN 0.443 nan 8.270 nan 0.000 0.459 73 H N -2.178 116.951 119.070 0.099 0.000 2.592 73 H HA 0.333 4.889 4.556 0.000 0.000 0.279 73 H C -0.101 175.302 175.328 0.124 0.000 1.089 73 H CA -0.351 55.778 56.048 0.134 0.000 1.150 73 H CB 0.016 29.847 29.762 0.116 0.000 1.575 73 H HN 0.042 nan 8.280 nan 0.000 0.547 74 I N 0.559 120.997 120.570 -0.221 0.000 2.656 74 I HA 0.561 4.731 4.170 0.000 0.000 0.292 74 I C -0.283 175.629 176.117 -0.342 0.000 1.144 74 I CA -0.915 60.225 61.300 -0.267 0.000 1.038 74 I CB 2.636 40.385 38.000 -0.419 0.000 1.244 74 I HN 0.273 nan 8.210 nan 0.000 0.420 75 G N 3.234 111.840 108.800 -0.324 0.000 2.694 75 G HA2 0.753 4.713 3.960 0.000 0.000 0.290 75 G HA3 0.753 4.713 3.960 0.000 0.000 0.290 75 G C -1.542 173.205 174.900 -0.254 0.000 1.386 75 G CA -0.672 43.971 45.100 -0.763 0.000 0.872 75 G HN 0.912 nan 8.290 nan 0.000 0.475 76 C N -1.061 118.113 119.300 -0.210 0.000 3.239 76 C HA 0.954 5.414 4.460 0.000 0.000 0.317 76 C C -0.171 174.821 174.990 0.005 0.000 1.310 76 C CA -0.201 58.789 59.018 -0.047 0.000 1.371 76 C CB 1.037 28.734 27.740 -0.070 0.000 1.714 76 C HN 1.787 nan 8.230 nan 0.000 0.473 77 A N 3.985 126.821 122.820 0.027 0.000 2.350 77 A HA 0.905 5.225 4.320 0.000 0.000 0.324 77 A C -0.387 177.204 177.584 0.011 0.000 1.118 77 A CA -0.526 51.526 52.037 0.025 0.000 0.783 77 A CB 1.190 20.206 19.000 0.027 0.000 1.236 77 A HN 1.678 nan 8.150 nan 0.000 0.457 78 M N 0.543 120.145 119.600 0.004 0.000 2.664 78 M HA 0.849 5.329 4.480 0.000 0.000 0.314 78 M C -0.622 175.680 176.300 0.003 0.000 1.200 78 M CA -0.491 54.809 55.300 -0.000 0.000 0.916 78 M CB 2.101 34.692 32.600 -0.015 0.000 1.717 78 M HN 0.590 nan 8.290 nan 0.000 0.470 79 S N 0.568 116.274 115.700 0.010 0.000 2.603 79 S HA 0.842 5.312 4.470 0.000 0.000 0.274 79 S C -0.447 174.165 174.600 0.019 0.000 1.168 79 S CA 0.573 58.779 58.200 0.010 0.000 0.963 79 S CB 1.348 64.549 63.200 0.002 0.000 1.078 79 S HN 1.626 nan 8.310 nan 0.000 0.477 80 G N 3.156 111.966 108.800 0.016 0.000 2.250 80 G HA2 -0.036 3.924 3.960 0.000 0.000 0.196 80 G HA3 -0.036 3.924 3.960 0.000 0.000 0.196 80 G C -1.306 173.607 174.900 0.021 0.000 1.308 80 G CA -0.586 44.528 45.100 0.023 0.000 1.207 80 G HN 0.952 nan 8.290 nan 0.000 0.505 81 L N 2.688 123.928 121.223 0.029 0.000 2.415 81 L HA 0.223 4.563 4.340 0.000 0.000 0.269 81 L C 2.418 179.304 176.870 0.026 0.000 1.244 81 L CA 0.491 55.349 54.840 0.029 0.000 1.113 81 L CB 0.108 42.191 42.059 0.039 0.000 1.352 81 L HN 0.887 nan 8.230 nan 0.000 0.433 82 T N -1.840 112.723 114.554 0.016 0.000 2.822 82 T HA -0.253 4.097 4.350 0.000 0.000 0.270 82 T C 1.824 176.529 174.700 0.008 0.000 1.064 82 T CA 1.126 63.230 62.100 0.007 0.000 1.131 82 T CB 0.018 68.889 68.868 0.004 0.000 0.858 82 T HN 0.582 nan 8.240 nan 0.000 0.483 83 A N 1.976 124.807 122.820 0.019 0.000 2.015 83 A HA -0.041 4.279 4.320 0.000 0.000 0.219 83 A C 2.025 179.632 177.584 0.037 0.000 1.163 83 A CA 1.481 53.532 52.037 0.023 0.000 0.646 83 A CB -0.652 18.364 19.000 0.026 0.000 0.806 83 A HN 0.468 nan 8.150 nan 0.000 0.448 84 D N -0.095 120.338 120.400 0.056 0.000 2.350 84 D HA 0.083 4.723 4.640 0.000 0.000 0.216 84 D C 1.783 178.092 176.300 0.015 0.000 0.968 84 D CA 1.063 55.133 54.000 0.116 0.000 0.894 84 D CB -0.089 40.825 40.800 0.191 0.000 0.909 84 D HN 0.460 nan 8.370 nan 0.000 0.520 85 A N 0.263 123.055 122.820 -0.046 0.000 2.178 85 A HA -0.008 4.312 4.320 0.000 0.000 0.211 85 A C 1.994 179.517 177.584 -0.101 0.000 1.157 85 A CA 0.163 52.122 52.037 -0.131 0.000 0.780 85 A CB 0.069 19.012 19.000 -0.094 0.000 0.828 85 A HN -0.064 nan 8.150 nan 0.000 0.476 86 R N 1.125 121.601 120.500 -0.040 0.000 2.080 86 R HA -0.141 4.199 4.340 0.000 0.000 0.236 86 R C 2.505 178.794 176.300 -0.019 0.000 1.137 86 R CA 1.983 58.070 56.100 -0.021 0.000 0.943 86 R CB -1.462 28.840 30.300 0.004 0.000 0.846 86 R HN 0.687 nan 8.270 nan 0.000 0.431 87 S N 0.295 115.998 115.700 0.005 0.000 2.402 87 S HA -0.084 4.386 4.470 0.000 0.000 0.229 87 S C 2.145 176.741 174.600 -0.008 0.000 1.021 87 S CA 1.031 59.252 58.200 0.036 0.000 0.974 87 S CB -0.243 63.025 63.200 0.113 0.000 0.800 87 S HN 0.199 nan 8.310 nan 0.000 0.484 88 M N 0.781 120.291 119.600 -0.150 0.000 2.175 88 M HA 0.013 4.493 4.480 0.000 0.000 0.264 88 M C 1.877 178.121 176.300 -0.093 0.000 1.063 88 M CA 1.201 56.363 55.300 -0.231 0.000 1.119 88 M CB -0.512 31.802 32.600 -0.477 0.000 1.377 88 M HN 0.283 nan 8.290 nan 0.000 0.415 89 I N 0.206 120.722 120.570 -0.090 0.000 2.252 89 I HA -0.209 3.961 4.170 0.000 0.000 0.245 89 I C 2.365 178.460 176.117 -0.038 0.000 1.102 89 I CA 1.491 62.749 61.300 -0.070 0.000 1.385 89 I CB -1.373 36.585 38.000 -0.071 0.000 1.064 89 I HN 0.292 nan 8.210 nan 0.000 0.414 90 E N 0.873 121.066 120.200 -0.012 0.000 2.051 90 E HA -0.293 4.057 4.350 0.000 0.000 0.192 90 E C 2.295 178.902 176.600 0.012 0.000 0.991 90 E CA 1.788 58.188 56.400 0.000 0.000 0.799 90 E CB -0.423 29.288 29.700 0.019 0.000 0.748 90 E HN 0.583 nan 8.360 nan 0.000 0.449 91 H N -0.541 118.502 119.070 -0.044 0.000 2.353 91 H HA 0.006 4.563 4.556 0.000 0.000 0.300 91 H C 1.788 177.083 175.328 -0.055 0.000 1.090 91 H CA 2.220 58.246 56.048 -0.036 0.000 1.327 91 H CB -0.323 29.422 29.762 -0.028 0.000 1.383 91 H HN 0.229 nan 8.280 nan 0.000 0.508 92 A N 0.896 123.728 122.820 0.020 0.000 1.877 92 A HA -0.186 4.134 4.320 0.000 0.000 0.216 92 A C 2.435 179.952 177.584 -0.113 0.000 1.186 92 A CA 1.772 53.776 52.037 -0.055 0.000 0.620 92 A CB -0.530 18.434 19.000 -0.060 0.000 0.822 92 A HN 0.511 nan 8.150 nan 0.000 0.443 93 R N -1.134 119.309 120.500 -0.096 0.000 2.081 93 R HA -0.073 4.267 4.340 0.000 0.000 0.235 93 R C 2.277 178.519 176.300 -0.097 0.000 1.131 93 R CA 1.775 57.822 56.100 -0.088 0.000 0.960 93 R CB -0.690 29.569 30.300 -0.069 0.000 0.856 93 R HN 0.515 nan 8.270 nan 0.000 0.436 94 T N 0.733 115.212 114.554 -0.124 0.000 2.821 94 T HA -0.109 4.241 4.350 0.000 0.000 0.267 94 T C 1.904 176.502 174.700 -0.171 0.000 1.046 94 T CA 1.327 63.343 62.100 -0.141 0.000 1.139 94 T CB -0.190 68.589 68.868 -0.148 0.000 0.871 94 T HN 0.380 nan 8.240 nan 0.000 0.454 95 A N 1.453 124.132 122.820 -0.235 0.000 1.877 95 A HA 0.134 4.454 4.320 0.000 0.000 0.216 95 A C 2.630 180.173 177.584 -0.069 0.000 1.186 95 A CA 1.874 53.799 52.037 -0.187 0.000 0.620 95 A CB -1.109 17.750 19.000 -0.236 0.000 0.822 95 A HN 0.502 nan 8.150 nan 0.000 0.443 96 A N -0.696 122.086 122.820 -0.064 0.000 1.873 96 A HA 0.026 4.346 4.320 0.000 0.000 0.215 96 A C 2.245 179.849 177.584 0.034 0.000 1.186 96 A CA 1.746 53.786 52.037 0.005 0.000 0.616 96 A CB -0.939 18.058 19.000 -0.004 0.000 0.823 96 A HN 0.376 nan 8.150 nan 0.000 0.442 97 V N -0.232 119.668 119.914 -0.024 0.000 2.295 97 V HA -0.227 3.894 4.120 0.000 0.000 0.246 97 V C 2.766 178.800 176.094 -0.100 0.000 1.049 97 V CA 2.497 64.771 62.300 -0.043 0.000 1.024 97 V CB -1.222 30.564 31.823 -0.062 0.000 0.648 97 V HN 0.609 nan 8.190 nan 0.000 0.447 98 T N -1.212 113.246 114.554 -0.159 0.000 2.746 98 T HA -0.274 4.076 4.350 0.000 0.000 0.267 98 T C 1.841 176.317 174.700 -0.372 0.000 1.039 98 T CA 2.135 64.022 62.100 -0.356 0.000 1.142 98 T CB -0.401 68.266 68.868 -0.336 0.000 0.866 98 T HN 0.714 nan 8.240 nan 0.000 0.444 99 H N 1.569 120.556 119.070 -0.138 0.000 2.352 99 H HA -0.046 4.510 4.556 0.000 0.000 0.299 99 H C 2.398 177.788 175.328 0.104 0.000 1.097 99 H CA 1.859 57.957 56.048 0.083 0.000 1.311 99 H CB -0.232 29.601 29.762 0.119 0.000 1.377 99 H HN 0.274 nan 8.280 nan 0.000 0.504 100 N N 0.085 118.860 118.700 0.125 0.000 2.120 100 N HA -0.159 4.581 4.740 0.000 0.000 0.188 100 N C 2.075 177.565 175.510 -0.032 0.000 1.024 100 N CA 1.262 54.361 53.050 0.081 0.000 0.852 100 N CB -0.164 38.361 38.487 0.062 0.000 1.003 100 N HN 0.404 nan 8.380 nan 0.000 0.424 101 L N 0.829 121.970 121.223 -0.138 0.000 2.042 101 L HA -0.149 4.191 4.340 0.000 0.000 0.210 101 L C 1.864 178.663 176.870 -0.118 0.000 1.076 101 L CA 1.617 56.359 54.840 -0.162 0.000 0.749 101 L CB -1.042 40.856 42.059 -0.268 0.000 0.893 101 L HN 0.164 nan 8.230 nan 0.000 0.432 102 Y N -1.453 118.695 120.300 -0.254 0.000 2.220 102 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 102 Y C 1.860 177.353 175.900 -0.678 0.000 1.129 102 Y CA 1.053 58.837 58.100 -0.526 0.000 1.161 102 Y CB -0.872 37.110 38.460 -0.797 0.000 0.997 102 Y HN 0.251 nan 8.280 nan 0.000 0.522 103 Y N -0.745 119.509 120.300 -0.076 0.000 2.481 103 Y HA 0.218 4.768 4.550 0.000 0.000 0.247 103 Y C 0.317 176.193 175.900 -0.039 0.000 1.151 103 Y CA -0.391 57.650 58.100 -0.098 0.000 1.238 103 Y CB 0.271 38.596 38.460 -0.225 0.000 1.179 103 Y HN -0.042 nan 8.280 nan 0.000 0.524 104 D N 2.215 122.662 120.400 0.078 0.000 2.697 104 D HA -0.219 4.421 4.640 0.000 0.000 0.238 104 D C -0.192 176.160 176.300 0.086 0.000 1.152 104 D CA 1.650 55.687 54.000 0.061 0.000 0.666 104 D CB -0.699 40.127 40.800 0.044 0.000 1.037 104 D HN 0.759 nan 8.370 nan 0.000 0.423 105 E N -1.530 118.742 120.200 0.120 0.000 2.435 105 E HA 0.461 4.811 4.350 0.000 0.000 0.277 105 E C -1.485 175.194 176.600 0.133 0.000 1.106 105 E CA -1.091 55.376 56.400 0.111 0.000 0.868 105 E CB 0.364 30.144 29.700 0.135 0.000 1.454 105 E HN -0.095 nan 8.360 nan 0.000 0.452 106 D N 0.808 121.220 120.400 0.020 0.000 2.210 106 D HA 0.343 4.983 4.640 0.000 0.000 0.249 106 D C -0.491 175.785 176.300 -0.039 0.000 1.062 106 D CA -0.374 53.561 54.000 -0.107 0.000 0.891 106 D CB 1.346 41.865 40.800 -0.470 0.000 1.186 106 D HN 0.455 nan 8.370 nan 0.000 0.432 107 I N 1.591 122.138 120.570 -0.037 0.000 2.529 107 I HA 0.051 4.221 4.170 0.000 0.000 0.284 107 I C 0.282 176.344 176.117 -0.093 0.000 1.082 107 I CA -0.284 60.786 61.300 -0.382 0.000 1.406 107 I CB 0.280 38.090 38.000 -0.318 0.000 1.405 107 I HN 0.194 nan 8.210 nan 0.000 0.548 108 N N 4.570 123.149 118.700 -0.202 0.000 2.492 108 N HA 0.017 4.757 4.740 0.000 0.000 0.260 108 N C 1.141 176.596 175.510 -0.091 0.000 1.215 108 N CA -0.445 52.551 53.050 -0.090 0.000 0.923 108 N CB 1.322 39.748 38.487 -0.102 0.000 1.092 108 N HN 0.501 nan 8.380 nan 0.000 0.448 109 V N 1.767 121.662 119.914 -0.032 0.000 2.324 109 V HA -0.257 3.863 4.120 0.000 0.000 0.250 109 V C 2.244 178.225 176.094 -0.188 0.000 1.060 109 V CA 1.654 63.926 62.300 -0.046 0.000 1.042 109 V CB -0.551 31.350 31.823 0.131 0.000 0.650 109 V HN 0.779 nan 8.190 nan 0.000 0.450 110 E N 0.284 120.386 120.200 -0.163 0.000 2.051 110 E HA -0.188 4.162 4.350 0.000 0.000 0.192 110 E C 2.432 178.778 176.600 -0.423 0.000 0.991 110 E CA 1.636 57.781 56.400 -0.424 0.000 0.799 110 E CB -0.080 29.575 29.700 -0.075 0.000 0.748 110 E HN 0.608 nan 8.360 nan 0.000 0.449 111 S N 1.457 117.008 115.700 -0.249 0.000 2.370 111 S HA -0.141 4.329 4.470 0.000 0.000 0.226 111 S C 1.844 176.295 174.600 -0.250 0.000 1.033 111 S CA 0.812 58.883 58.200 -0.216 0.000 1.011 111 S CB -0.316 62.777 63.200 -0.179 0.000 0.852 111 S HN 0.331 nan 8.310 nan 0.000 0.457 112 L N 1.782 122.849 121.223 -0.260 0.000 2.046 112 L HA -0.115 4.225 4.340 0.000 0.000 0.208 112 L C 2.018 178.708 176.870 -0.301 0.000 1.077 112 L CA 1.942 56.644 54.840 -0.230 0.000 0.747 112 L CB -1.849 40.083 42.059 -0.212 0.000 0.896 112 L HN 0.290 nan 8.230 nan 0.000 0.432 113 T N -0.118 114.143 114.554 -0.487 0.000 2.708 113 T HA -0.227 4.123 4.350 0.000 0.000 0.266 113 T C 1.727 175.958 174.700 -0.783 0.000 1.037 113 T CA 1.717 63.407 62.100 -0.684 0.000 1.146 113 T CB -0.128 68.066 68.868 -1.124 0.000 0.865 113 T HN 0.308 nan 8.240 nan 0.000 0.435 114 Q N 1.300 120.590 119.800 -0.850 0.000 2.135 114 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 114 Q C 2.419 178.272 176.000 -0.244 0.000 0.981 114 Q CA 2.031 57.491 55.803 -0.572 0.000 0.856 114 Q CB -0.876 27.692 28.738 -0.283 0.000 0.902 114 Q HN 0.430 nan 8.270 nan 0.000 0.425 115 S N -1.474 114.127 115.700 -0.165 0.000 2.356 115 S HA -0.116 4.354 4.470 0.000 0.000 0.223 115 S C 1.838 176.451 174.600 0.022 0.000 1.032 115 S CA 1.373 59.584 58.200 0.018 0.000 1.005 115 S CB -0.420 62.829 63.200 0.082 0.000 0.867 115 S HN 0.311 nan 8.310 nan 0.000 0.449 116 V N 1.151 121.029 119.914 -0.061 0.000 2.295 116 V HA -0.217 3.903 4.120 0.000 0.000 0.246 116 V C 2.621 178.630 176.094 -0.142 0.000 1.049 116 V CA 1.908 64.137 62.300 -0.119 0.000 1.024 116 V CB -1.101 30.640 31.823 -0.136 0.000 0.648 116 V HN 0.665 nan 8.190 nan 0.000 0.447 117 C N 0.142 119.359 119.300 -0.138 0.000 2.419 117 C HA -0.128 4.332 4.460 0.000 0.000 0.283 117 C C 2.357 177.356 174.990 0.015 0.000 1.373 117 C CA 0.612 59.610 59.018 -0.032 0.000 1.781 117 C CB -1.253 26.497 27.740 0.016 0.000 1.886 117 C HN 0.584 nan 8.230 nan 0.000 0.520 118 D N 0.793 121.178 120.400 -0.024 0.000 2.264 118 D HA -0.042 4.598 4.640 0.000 0.000 0.208 118 D C 1.999 178.297 176.300 -0.004 0.000 0.966 118 D CA 0.883 54.882 54.000 -0.001 0.000 0.864 118 D CB -0.197 40.606 40.800 0.005 0.000 0.933 118 D HN 0.485 nan 8.370 nan 0.000 0.499 119 L N 0.244 121.448 121.223 -0.032 0.000 2.131 119 L HA 0.001 4.341 4.340 0.000 0.000 0.206 119 L C 2.511 179.493 176.870 0.187 0.000 1.087 119 L CA 0.590 55.458 54.840 0.046 0.000 0.767 119 L CB -0.549 41.544 42.059 0.057 0.000 0.917 119 L HN -0.061 nan 8.230 nan 0.000 0.441 120 A N 1.198 124.167 122.820 0.249 0.000 1.883 120 A HA -0.293 4.027 4.320 0.000 0.000 0.226 120 A C 2.048 179.791 177.584 0.264 0.000 1.512 120 A CA 2.223 54.435 52.037 0.292 0.000 0.738 120 A CB -1.209 17.919 19.000 0.213 0.000 0.848 120 A HN 0.412 nan 8.150 nan 0.000 0.477 121 L N -0.702 120.635 121.223 0.191 0.000 2.650 121 L HA 0.006 4.346 4.340 0.000 0.000 0.235 121 L C 1.092 177.895 176.870 -0.111 0.000 1.149 121 L CA 0.014 54.921 54.840 0.111 0.000 0.887 121 L CB -0.330 41.715 42.059 -0.023 0.000 1.021 121 L HN 0.317 nan 8.230 nan 0.000 0.441 122 R N 1.146 121.655 120.500 0.015 0.000 4.902 122 R HA 0.119 4.460 4.340 0.000 0.000 0.201 122 R C -0.507 175.784 176.300 -0.014 0.000 2.020 122 R CA -0.007 56.063 56.100 -0.050 0.000 1.674 122 R CB -0.541 29.751 30.300 -0.014 0.000 1.349 122 R HN 0.151 nan 8.270 nan 0.000 0.813 126 R N 1.912 122.386 120.500 -0.042 0.000 2.853 126 R HA 0.133 4.473 4.340 0.000 0.000 0.238 126 R C -0.348 175.931 176.300 -0.035 0.000 1.538 126 R CA -0.372 55.698 56.100 -0.051 0.000 1.166 126 R CB -0.202 30.036 30.300 -0.104 0.000 1.201 126 R HN 0.079 nan 8.270 nan 0.000 0.606 127 L N 4.572 125.785 121.223 -0.017 0.000 2.270 127 L HA 0.441 4.781 4.340 0.000 0.000 0.286 127 L C -0.742 176.123 176.870 -0.008 0.000 1.059 127 L CA -0.346 54.489 54.840 -0.009 0.000 0.839 127 L CB 0.615 42.672 42.059 -0.004 0.000 1.221 127 L HN 0.779 nan 8.230 nan 0.000 0.431 128 M N 3.179 122.776 119.600 -0.004 0.000 2.431 128 M HA 0.072 4.552 4.480 0.000 0.000 0.213 128 M C 0.448 176.757 176.300 0.014 0.000 0.955 128 M CA 0.064 55.349 55.300 -0.024 0.000 0.844 128 M CB 1.611 34.168 32.600 -0.071 0.000 2.440 128 M HN 0.614 nan 8.290 nan 0.000 0.434 129 S N 3.901 119.596 115.700 -0.008 0.000 2.419 129 S HA -0.011 4.459 4.470 0.000 0.000 0.233 129 S C 0.555 175.155 174.600 -0.000 0.000 1.016 129 S CA 0.974 59.179 58.200 0.009 0.000 0.974 129 S CB -0.142 63.053 63.200 -0.008 0.000 0.786 129 S HN 0.807 nan 8.310 nan 0.000 0.492 130 R N -0.720 119.720 120.500 -0.100 0.000 2.781 130 R HA 0.700 5.040 4.340 0.000 0.000 0.269 130 R C -3.661 172.311 176.300 -0.547 0.000 1.025 130 R CA -2.304 53.634 56.100 -0.270 0.000 0.914 130 R CB 0.048 30.235 30.300 -0.189 0.000 1.236 130 R HN -0.032 nan 8.270 nan 0.000 0.465 131 P HA 0.154 nan 4.420 nan 0.000 0.274 131 P C -0.900 176.141 177.300 -0.432 0.000 1.256 131 P CA -0.336 62.244 63.100 -0.865 0.000 0.795 131 P CB 0.306 31.484 31.700 -0.869 0.000 1.038 132 F N -0.382 119.470 119.950 -0.163 0.000 2.459 132 F HA 0.331 4.858 4.527 -0.000 0.000 0.346 132 F C 1.800 177.556 175.800 -0.074 0.000 1.128 132 F CA 0.238 58.186 58.000 -0.086 0.000 1.268 132 F CB 0.281 39.251 39.000 -0.050 0.000 1.161 132 F HN 0.284 nan 8.300 nan 0.000 0.583 133 G N 2.080 110.976 108.800 0.160 0.000 4.125 133 G HA2 0.420 4.380 3.960 0.000 0.000 0.301 133 G HA3 0.420 4.380 3.960 0.000 0.000 0.301 133 G C -1.240 173.708 174.900 0.079 0.000 1.273 133 G CA -0.121 45.029 45.100 0.083 0.000 1.095 133 G HN 0.510 nan 8.290 nan 0.000 0.582 134 V N -0.403 119.564 119.914 0.089 0.000 2.891 134 V HA 0.806 4.926 4.120 0.000 0.000 0.304 134 V C -0.917 175.202 176.094 0.042 0.000 1.171 134 V CA -0.440 61.889 62.300 0.048 0.000 0.943 134 V CB 1.846 33.676 31.823 0.012 0.000 1.037 134 V HN 0.571 nan 8.190 nan 0.000 0.427 135 A N 6.240 129.097 122.820 0.062 0.000 2.281 135 A HA 0.997 5.317 4.320 0.000 0.000 0.329 135 A C -1.180 176.452 177.584 0.080 0.000 1.122 135 A CA -0.718 51.379 52.037 0.100 0.000 0.850 135 A CB 1.350 20.485 19.000 0.225 0.000 1.207 135 A HN 0.966 nan 8.150 nan 0.000 0.495 136 L N 0.378 121.667 121.223 0.111 0.000 2.422 136 L HA 0.464 4.804 4.340 0.000 0.000 0.264 136 L C -1.153 175.811 176.870 0.156 0.000 0.984 136 L CA -0.357 54.531 54.840 0.080 0.000 0.819 136 L CB 2.052 44.111 42.059 -0.000 0.000 1.330 136 L HN 0.561 nan 8.230 nan 0.000 0.410 137 L N 4.189 125.475 121.223 0.104 0.000 2.276 137 L HA 0.523 4.863 4.340 0.000 0.000 0.286 137 L C -0.594 176.339 176.870 0.105 0.000 1.024 137 L CA -0.272 54.640 54.840 0.119 0.000 0.826 137 L CB 1.318 43.408 42.059 0.051 0.000 1.211 137 L HN 0.444 nan 8.230 nan 0.000 0.422 138 I N 3.383 124.047 120.570 0.157 0.000 2.321 138 I HA 0.584 4.754 4.170 0.000 0.000 0.291 138 I C 0.161 176.392 176.117 0.190 0.000 0.998 138 I CA -0.243 61.131 61.300 0.124 0.000 1.227 138 I CB 1.683 39.733 38.000 0.083 0.000 1.368 138 I HN 0.597 nan 8.210 nan 0.000 0.466 139 A N 4.685 127.585 122.820 0.134 0.000 2.414 139 A HA 0.987 5.307 4.320 0.000 0.000 0.306 139 A C -0.265 177.414 177.584 0.158 0.000 1.054 139 A CA -0.410 51.728 52.037 0.168 0.000 0.724 139 A CB 1.838 20.935 19.000 0.161 0.000 1.267 139 A HN 0.861 nan 8.150 nan 0.000 0.418 140 G N 0.250 109.170 108.800 0.200 0.000 2.489 140 G HA2 0.539 4.499 3.960 0.000 0.000 0.305 140 G HA3 0.539 4.499 3.960 0.000 0.000 0.305 140 G C -1.801 173.261 174.900 0.270 0.000 1.311 140 G CA -0.431 44.785 45.100 0.193 0.000 0.813 140 G HN 1.141 nan 8.290 nan 0.000 0.480 141 H N 0.180 119.327 119.070 0.129 0.000 2.851 141 H HA 0.672 5.228 4.556 0.000 0.000 0.372 141 H C -1.690 173.679 175.328 0.067 0.000 1.158 141 H CA -0.113 55.931 56.048 -0.006 0.000 1.159 141 H CB 2.712 32.328 29.762 -0.244 0.000 1.757 141 H HN 0.787 nan 8.280 nan 0.000 0.546 142 D N 1.644 121.593 120.400 -0.751 0.000 2.655 142 D HA 0.322 4.962 4.640 0.000 0.000 0.229 142 D C 0.439 176.401 176.300 -0.564 0.000 1.229 142 D CA -0.149 53.617 54.000 -0.391 0.000 0.807 142 D CB 0.937 41.676 40.800 -0.101 0.000 1.514 142 D HN 0.498 nan 8.370 nan 0.000 0.444 143 A N 1.281 123.959 122.820 -0.237 0.000 1.948 143 A HA -0.196 4.124 4.320 0.000 0.000 0.220 143 A C 1.228 178.742 177.584 -0.117 0.000 1.177 143 A CA 2.022 53.982 52.037 -0.129 0.000 0.636 143 A CB -0.969 18.008 19.000 -0.038 0.000 0.815 143 A HN 0.709 nan 8.150 nan 0.000 0.449 144 D N -1.207 119.129 120.400 -0.106 0.000 2.378 144 D HA 0.347 4.987 4.640 0.000 0.000 0.227 144 D C 0.981 177.246 176.300 -0.059 0.000 1.012 144 D CA 0.826 54.789 54.000 -0.063 0.000 0.905 144 D CB 0.213 40.988 40.800 -0.042 0.000 0.895 144 D HN 0.511 nan 8.370 nan 0.000 0.532 145 G N -0.922 107.739 108.800 -0.231 0.000 3.003 145 G HA2 0.288 4.248 3.960 0.000 0.000 0.243 145 G HA3 0.288 4.248 3.960 0.000 0.000 0.243 145 G C -1.400 173.371 174.900 -0.214 0.000 1.176 145 G CA -0.861 44.057 45.100 -0.303 0.000 0.812 145 G HN -0.025 nan 8.290 nan 0.000 0.584 146 Y N 1.302 121.737 120.300 0.226 0.000 2.442 146 Y HA 0.492 5.042 4.550 0.000 0.000 0.330 146 Y C 0.836 176.791 175.900 0.092 0.000 1.129 146 Y CA 0.470 58.691 58.100 0.202 0.000 1.365 146 Y CB 0.796 39.378 38.460 0.204 0.000 1.233 146 Y HN 0.239 nan 8.280 nan 0.000 0.529 147 Q N 2.434 122.367 119.800 0.222 0.000 2.389 147 Q HA 0.624 4.964 4.340 0.000 0.000 0.277 147 Q C -1.863 174.152 176.000 0.024 0.000 1.082 147 Q CA -1.154 54.677 55.803 0.047 0.000 0.810 147 Q CB 2.961 31.732 28.738 0.054 0.000 1.374 147 Q HN 0.549 nan 8.270 nan 0.000 0.422 148 L N 1.897 123.022 121.223 -0.163 0.000 2.381 148 L HA 0.688 5.028 4.340 0.000 0.000 0.274 148 L C -1.979 174.763 176.870 -0.215 0.000 0.988 148 L CA -0.175 54.629 54.840 -0.060 0.000 0.824 148 L CB 1.071 43.126 42.059 -0.008 0.000 1.263 148 L HN 0.545 nan 8.230 nan 0.000 0.410 149 F N 3.167 123.231 119.950 0.191 0.000 2.563 149 F HA 0.451 4.978 4.527 0.000 0.000 0.316 149 F C -0.353 175.634 175.800 0.311 0.000 1.076 149 F CA -0.543 57.621 58.000 0.274 0.000 0.921 149 F CB 1.732 40.855 39.000 0.205 0.000 1.209 149 F HN 0.512 nan 8.300 nan 0.000 0.462 150 H N 1.831 121.209 119.070 0.513 0.000 2.638 150 H HA 0.760 5.316 4.556 0.000 0.000 0.317 150 H C -1.481 174.064 175.328 0.362 0.000 1.006 150 H CA -0.820 55.427 56.048 0.331 0.000 1.222 150 H CB 1.157 31.090 29.762 0.285 0.000 1.419 150 H HN 0.788 nan 8.280 nan 0.000 0.489 151 A N 5.530 128.413 122.820 0.105 0.000 2.271 151 A HA 0.333 4.653 4.320 0.000 0.000 0.317 151 A C -0.395 177.113 177.584 -0.127 0.000 1.245 151 A CA -0.727 51.312 52.037 0.003 0.000 0.857 151 A CB 0.789 19.794 19.000 0.009 0.000 1.175 151 A HN 0.868 nan 8.150 nan 0.000 0.512 152 E N 2.691 122.808 120.200 -0.139 0.000 2.232 152 E HA 0.331 4.681 4.350 0.000 0.000 0.264 152 E C -2.002 174.626 176.600 0.047 0.000 0.973 152 E CA -1.923 54.435 56.400 -0.070 0.000 0.849 152 E CB 1.117 30.765 29.700 -0.086 0.000 1.198 152 E HN 0.346 nan 8.360 nan 0.000 0.407 153 P HA -0.119 nan 4.420 nan 0.000 0.234 153 P C 1.005 178.379 177.300 0.123 0.000 1.167 153 P CA 0.856 64.037 63.100 0.135 0.000 0.763 153 P CB 0.162 31.918 31.700 0.093 0.000 0.835 154 S N -1.727 114.035 115.700 0.102 0.000 2.395 154 S HA 0.130 4.600 4.470 0.000 0.000 0.225 154 S C 1.841 176.520 174.600 0.131 0.000 1.027 154 S CA 1.153 59.420 58.200 0.113 0.000 0.965 154 S CB -1.059 62.194 63.200 0.089 0.000 0.812 154 S HN 0.256 nan 8.310 nan 0.000 0.482 155 G N 0.739 109.617 108.800 0.129 0.000 2.255 155 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 155 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 155 G C 0.282 175.283 174.900 0.169 0.000 0.998 155 G CA 0.107 45.290 45.100 0.139 0.000 0.656 155 G HN 1.194 nan 8.290 nan 0.000 0.490 156 T N -0.298 114.337 114.554 0.134 0.000 2.913 156 T HA 0.728 5.078 4.350 0.000 0.000 0.287 156 T C -0.211 174.607 174.700 0.197 0.000 1.008 156 T CA 0.053 62.214 62.100 0.101 0.000 1.067 156 T CB 1.526 70.428 68.868 0.058 0.000 0.996 156 T HN 1.513 nan 8.240 nan 0.000 0.513 157 F N -0.363 119.599 119.950 0.020 0.000 2.596 157 F HA 0.727 5.254 4.527 -0.000 0.000 0.311 157 F C -1.802 174.093 175.800 0.159 0.000 1.116 157 F CA -1.736 56.318 58.000 0.090 0.000 0.957 157 F CB 0.975 39.988 39.000 0.023 0.000 1.250 157 F HN 0.575 nan 8.300 nan 0.000 0.444 158 Y N 1.900 122.372 120.300 0.287 0.000 2.509 158 Y HA 0.608 5.158 4.550 0.000 0.000 0.341 158 Y C -0.105 175.966 175.900 0.285 0.000 1.038 158 Y CA -0.952 57.238 58.100 0.150 0.000 1.089 158 Y CB 1.989 40.485 38.460 0.060 0.000 1.241 158 Y HN 0.760 nan 8.280 nan 0.000 0.468 159 R N 2.273 122.843 120.500 0.116 0.000 2.407 159 R HA 0.461 4.801 4.340 0.000 0.000 0.303 159 R C -1.932 174.203 176.300 -0.276 0.000 0.981 159 R CA -0.319 55.658 56.100 -0.205 0.000 0.905 159 R CB 0.660 30.729 30.300 -0.385 0.000 1.099 159 R HN 0.705 nan 8.270 nan 0.000 0.459 160 Y N 1.247 121.436 120.300 -0.184 0.000 2.605 160 Y HA 0.270 4.820 4.550 0.000 0.000 0.343 160 Y C 0.711 176.429 175.900 -0.302 0.000 1.036 160 Y CA -0.755 57.226 58.100 -0.198 0.000 1.065 160 Y CB 2.275 40.645 38.460 -0.150 0.000 1.288 160 Y HN 0.649 nan 8.280 nan 0.000 0.481 161 N N 0.381 118.899 118.700 -0.303 0.000 2.409 161 N HA 0.397 5.137 4.740 0.000 0.000 0.174 161 N C -0.649 174.536 175.510 -0.541 0.000 1.037 161 N CA 0.504 53.166 53.050 -0.648 0.000 0.898 161 N CB 0.509 38.027 38.487 -1.616 0.000 1.010 161 N HN 0.562 nan 8.380 nan 0.000 0.445 162 A N 0.431 123.042 122.820 -0.348 0.000 2.594 162 A HA 0.687 5.008 4.320 0.000 0.000 0.296 162 A C -1.537 175.935 177.584 -0.186 0.000 1.061 162 A CA -0.525 51.393 52.037 -0.198 0.000 0.689 162 A CB 1.733 20.635 19.000 -0.163 0.000 1.280 162 A HN 0.003 nan 8.150 nan 0.000 0.406 163 K N 0.203 120.461 120.400 -0.237 0.000 2.562 163 K HA 0.791 5.111 4.320 0.000 0.000 0.267 163 K C -1.466 174.945 176.600 -0.315 0.000 0.938 163 K CA 0.471 56.493 56.287 -0.442 0.000 0.840 163 K CB 2.062 34.085 32.500 -0.795 0.000 1.390 163 K HN 1.873 nan 8.250 nan 0.000 0.428 164 A N 4.041 126.662 122.820 -0.333 0.000 2.374 164 A HA 0.820 5.140 4.320 0.000 0.000 0.305 164 A C -0.930 176.495 177.584 -0.265 0.000 1.053 164 A CA -0.766 51.133 52.037 -0.230 0.000 0.726 164 A CB 0.310 19.219 19.000 -0.151 0.000 1.229 164 A HN 0.766 nan 8.150 nan 0.000 0.431 165 I N -0.612 119.835 120.570 -0.205 0.000 2.828 165 I HA 0.982 5.152 4.170 0.000 0.000 0.302 165 I C 0.239 176.303 176.117 -0.089 0.000 1.101 165 I CA -0.403 60.792 61.300 -0.175 0.000 1.031 165 I CB 2.271 40.164 38.000 -0.178 0.000 1.231 165 I HN 1.664 nan 8.210 nan 0.000 0.427 166 G N 2.905 111.672 108.800 -0.055 0.000 2.422 166 G HA2 -0.112 3.848 3.960 0.000 0.000 0.607 166 G HA3 -0.112 3.848 3.960 0.000 0.000 0.607 166 G C 0.303 175.187 174.900 -0.027 0.000 1.270 166 G CA -0.018 45.063 45.100 -0.031 0.000 0.992 166 G HN 1.391 nan 8.290 nan 0.000 0.499 167 S N -1.071 114.619 115.700 -0.018 0.000 2.372 167 S HA 0.039 4.509 4.470 0.000 0.000 0.227 167 S C 2.053 176.642 174.600 -0.019 0.000 1.044 167 S CA 2.377 60.569 58.200 -0.014 0.000 1.050 167 S CB -0.450 62.744 63.200 -0.010 0.000 0.901 167 S HN 2.290 nan 8.310 nan 0.000 0.447 168 G N 0.849 109.634 108.800 -0.025 0.000 3.814 168 G HA2 0.423 4.383 3.960 0.000 0.000 0.293 168 G HA3 0.423 4.383 3.960 0.000 0.000 0.293 168 G C 0.941 175.818 174.900 -0.039 0.000 1.243 168 G CA 0.223 45.307 45.100 -0.027 0.000 1.053 168 G HN 0.622 nan 8.290 nan 0.000 0.562 169 S N 0.702 116.372 115.700 -0.049 0.000 2.387 169 S HA -0.130 4.340 4.470 0.000 0.000 0.226 169 S C 2.048 176.608 174.600 -0.066 0.000 1.026 169 S CA 1.211 59.367 58.200 -0.073 0.000 0.972 169 S CB -0.077 63.064 63.200 -0.098 0.000 0.814 169 S HN 0.472 nan 8.310 nan 0.000 0.477 170 E N 2.465 122.638 120.200 -0.046 0.000 2.072 170 E HA -0.052 4.298 4.350 0.000 0.000 0.191 170 E C 2.146 178.729 176.600 -0.029 0.000 0.985 170 E CA 1.517 57.895 56.400 -0.036 0.000 0.801 170 E CB -1.427 28.259 29.700 -0.022 0.000 0.750 170 E HN 0.553 nan 8.360 nan 0.000 0.452 171 G N 1.338 110.123 108.800 -0.025 0.000 2.394 171 G HA2 -0.100 3.860 3.960 0.000 0.000 0.214 171 G HA3 -0.100 3.860 3.960 0.000 0.000 0.214 171 G C 1.841 176.729 174.900 -0.020 0.000 1.176 171 G CA 1.496 46.585 45.100 -0.018 0.000 0.786 171 G HN 0.498 nan 8.290 nan 0.000 0.533 172 A N 0.030 122.832 122.820 -0.030 0.000 1.969 172 A HA -0.030 4.290 4.320 0.000 0.000 0.218 172 A C 2.285 179.847 177.584 -0.037 0.000 1.169 172 A CA 2.177 54.195 52.037 -0.032 0.000 0.635 172 A CB -0.344 18.631 19.000 -0.043 0.000 0.810 172 A HN 0.401 nan 8.150 nan 0.000 0.445 173 Q N -0.077 119.692 119.800 -0.052 0.000 2.079 173 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 173 Q C 2.081 178.067 176.000 -0.022 0.000 0.974 173 Q CA 1.969 57.737 55.803 -0.058 0.000 0.840 173 Q CB -0.631 28.059 28.738 -0.080 0.000 0.898 173 Q HN 0.540 nan 8.270 nan 0.000 0.430 174 A N 0.128 122.939 122.820 -0.015 0.000 1.908 174 A HA -0.253 4.067 4.320 0.000 0.000 0.218 174 A C 2.040 179.631 177.584 0.012 0.000 1.181 174 A CA 1.905 53.942 52.037 0.001 0.000 0.627 174 A CB -0.777 18.222 19.000 -0.001 0.000 0.818 174 A HN 0.450 nan 8.150 nan 0.000 0.445 175 E N 0.092 120.297 120.200 0.008 0.000 2.023 175 E HA -0.154 4.196 4.350 0.000 0.000 0.196 175 E C 1.898 178.520 176.600 0.038 0.000 1.003 175 E CA 1.434 57.845 56.400 0.018 0.000 0.809 175 E CB -0.463 29.242 29.700 0.009 0.000 0.755 175 E HN 0.584 nan 8.360 nan 0.000 0.449 176 L N 0.123 121.367 121.223 0.035 0.000 2.129 176 L HA -0.226 4.114 4.340 0.000 0.000 0.212 176 L C 2.413 179.352 176.870 0.114 0.000 1.087 176 L CA 0.536 55.419 54.840 0.072 0.000 0.757 176 L CB -0.527 41.547 42.059 0.025 0.000 0.896 176 L HN 0.273 nan 8.230 nan 0.000 0.434 177 L N 0.174 121.441 121.223 0.074 0.000 1.990 177 L HA -0.246 4.094 4.340 0.000 0.000 0.213 177 L C 2.415 179.354 176.870 0.114 0.000 1.072 177 L CA 1.997 56.889 54.840 0.087 0.000 0.755 177 L CB -1.194 40.896 42.059 0.051 0.000 0.889 177 L HN 0.459 nan 8.230 nan 0.000 0.432 178 N N -0.426 118.323 118.700 0.082 0.000 2.135 178 N HA -0.138 4.602 4.740 0.000 0.000 0.186 178 N C 1.568 177.123 175.510 0.075 0.000 1.027 178 N CA 0.896 53.987 53.050 0.068 0.000 0.849 178 N CB -0.116 38.395 38.487 0.041 0.000 1.002 178 N HN 0.355 nan 8.380 nan 0.000 0.425 179 E N 0.056 120.305 120.200 0.082 0.000 2.204 179 E HA -0.119 4.231 4.350 0.000 0.000 0.194 179 E C 0.791 177.440 176.600 0.082 0.000 0.989 179 E CA 0.292 56.733 56.400 0.067 0.000 0.824 179 E CB -0.109 29.630 29.700 0.065 0.000 0.756 179 E HN 0.387 nan 8.360 nan 0.000 0.477 185 T N -1.384 113.125 114.554 -0.075 0.000 2.950 185 T HA 0.427 4.777 4.350 0.000 0.000 0.288 185 T C 0.626 175.301 174.700 -0.040 0.000 1.035 185 T CA -0.702 61.367 62.100 -0.053 0.000 1.028 185 T CB 1.691 70.533 68.868 -0.043 0.000 1.109 185 T HN 0.476 nan 8.240 nan 0.000 0.514 186 L N 1.046 122.244 121.223 -0.042 0.000 2.043 186 L HA -0.005 4.335 4.340 0.000 0.000 0.212 186 L C 2.514 179.384 176.870 0.000 0.000 1.075 186 L CA 1.866 56.688 54.840 -0.029 0.000 0.752 186 L CB -0.825 41.213 42.059 -0.036 0.000 0.891 186 L HN 0.671 nan 8.230 nan 0.000 0.432 187 K N -0.128 120.269 120.400 -0.006 0.000 2.032 187 K HA -0.196 4.124 4.320 0.000 0.000 0.209 187 K C 2.010 178.612 176.600 0.003 0.000 1.048 187 K CA 1.874 58.161 56.287 0.001 0.000 0.927 187 K CB -0.227 32.266 32.500 -0.012 0.000 0.712 187 K HN 0.558 nan 8.250 nan 0.000 0.441 188 E N 0.247 120.441 120.200 -0.011 0.000 2.023 188 E HA -0.185 4.165 4.350 0.000 0.000 0.196 188 E C 2.066 178.666 176.600 0.001 0.000 1.003 188 E CA 1.204 57.595 56.400 -0.014 0.000 0.809 188 E CB -0.196 29.482 29.700 -0.036 0.000 0.755 188 E HN 0.294 nan 8.360 nan 0.000 0.449 189 A N 1.597 124.420 122.820 0.005 0.000 1.903 189 A HA -0.321 3.999 4.320 0.000 0.000 0.219 189 A C 1.972 179.572 177.584 0.027 0.000 1.191 189 A CA 2.064 54.118 52.037 0.027 0.000 0.638 189 A CB -0.685 18.335 19.000 0.033 0.000 0.823 189 A HN 0.246 nan 8.150 nan 0.000 0.451 190 E N -0.821 119.399 120.200 0.034 0.000 2.038 190 E HA -0.211 4.139 4.350 0.000 0.000 0.195 190 E C 1.929 178.552 176.600 0.038 0.000 1.000 190 E CA 1.306 57.737 56.400 0.051 0.000 0.803 190 E CB -0.322 29.446 29.700 0.112 0.000 0.750 190 E HN 0.408 nan 8.360 nan 0.000 0.448 191 L N 0.669 121.910 121.223 0.030 0.000 2.042 191 L HA -0.178 4.162 4.340 0.000 0.000 0.210 191 L C 2.327 179.206 176.870 0.015 0.000 1.076 191 L CA 1.261 56.113 54.840 0.020 0.000 0.749 191 L CB -0.850 41.216 42.059 0.011 0.000 0.893 191 L HN 0.207 nan 8.230 nan 0.000 0.432 192 L N -1.336 119.896 121.223 0.016 0.000 2.046 192 L HA -0.152 4.188 4.340 0.000 0.000 0.208 192 L C 2.429 179.309 176.870 0.017 0.000 1.077 192 L CA 1.554 56.405 54.840 0.019 0.000 0.747 192 L CB -0.675 41.401 42.059 0.028 0.000 0.896 192 L HN 0.037 nan 8.230 nan 0.000 0.432 193 V N -0.881 119.041 119.914 0.015 0.000 2.307 193 V HA -0.235 3.885 4.120 0.000 0.000 0.245 193 V C 2.504 178.597 176.094 -0.003 0.000 1.045 193 V CA 1.372 63.673 62.300 0.002 0.000 1.024 193 V CB -0.482 31.334 31.823 -0.011 0.000 0.651 193 V HN 0.384 nan 8.190 nan 0.000 0.449 194 L N 0.277 121.501 121.223 0.003 0.000 2.127 194 L HA -0.185 4.155 4.340 0.000 0.000 0.211 194 L C 2.365 179.237 176.870 0.003 0.000 1.089 194 L CA 1.954 56.797 54.840 0.005 0.000 0.757 194 L CB -1.004 41.065 42.059 0.016 0.000 0.899 194 L HN 0.333 nan 8.230 nan 0.000 0.434 195 K N -0.596 119.806 120.400 0.005 0.000 2.007 195 K HA -0.139 4.181 4.320 0.000 0.000 0.206 195 K C 1.979 178.579 176.600 0.001 0.000 1.047 195 K CA 1.284 57.573 56.287 0.004 0.000 0.937 195 K CB 0.013 32.516 32.500 0.005 0.000 0.718 195 K HN 0.181 nan 8.250 nan 0.000 0.438 196 I N 2.035 122.605 120.570 0.000 0.000 2.286 196 I HA -0.258 3.912 4.170 0.000 0.000 0.248 196 I C 2.415 178.527 176.117 -0.009 0.000 1.115 196 I CA 1.132 62.430 61.300 -0.004 0.000 1.392 196 I CB -1.235 36.762 38.000 -0.006 0.000 1.065 196 I HN 0.248 nan 8.210 nan 0.000 0.418 197 L N 0.608 121.825 121.223 -0.010 0.000 2.042 197 L HA -0.242 4.098 4.340 0.000 0.000 0.210 197 L C 2.696 179.561 176.870 -0.009 0.000 1.076 197 L CA 1.553 56.386 54.840 -0.012 0.000 0.749 197 L CB -0.511 41.541 42.059 -0.013 0.000 0.893 197 L HN 0.256 nan 8.230 nan 0.000 0.432 198 K N -0.177 120.220 120.400 -0.005 0.000 2.097 198 K HA -0.221 4.099 4.320 0.000 0.000 0.206 198 K C 2.095 178.693 176.600 -0.004 0.000 1.049 198 K CA 1.394 57.679 56.287 -0.003 0.000 0.933 198 K CB 0.051 32.550 32.500 -0.001 0.000 0.717 198 K HN 0.391 nan 8.250 nan 0.000 0.442 199 Q N -0.048 119.750 119.800 -0.005 0.000 2.079 199 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 199 Q C 2.159 178.155 176.000 -0.007 0.000 0.974 199 Q CA 1.771 57.572 55.803 -0.005 0.000 0.840 199 Q CB 0.043 28.778 28.738 -0.004 0.000 0.898 199 Q HN 0.371 nan 8.270 nan 0.000 0.430 200 V N -2.706 117.202 119.914 -0.009 0.000 2.878 200 V HA 0.080 4.200 4.120 0.000 0.000 0.250 200 V C 1.176 177.265 176.094 -0.010 0.000 1.075 200 V CA 0.244 62.537 62.300 -0.011 0.000 1.096 200 V CB -0.356 31.457 31.823 -0.016 0.000 0.724 200 V HN 0.155 nan 8.190 nan 0.000 0.467 201 M N 1.814 121.409 119.600 -0.009 0.000 2.251 201 M HA 0.145 4.625 4.480 0.000 0.000 0.343 201 M C 0.660 176.957 176.300 -0.005 0.000 1.245 201 M CA 0.517 55.813 55.300 -0.007 0.000 1.061 201 M CB 0.275 32.872 32.600 -0.006 0.000 1.723 201 M HN 0.374 nan 8.290 nan 0.000 0.449 206 K N 1.813 122.212 120.400 -0.000 0.000 2.284 206 K HA 0.299 4.619 4.320 0.000 0.000 0.287 206 K C 0.098 176.699 176.600 0.001 0.000 1.081 206 K CA -0.350 55.937 56.287 -0.000 0.000 0.910 206 K CB 0.346 32.846 32.500 0.000 0.000 1.088 206 K HN 0.567 nan 8.250 nan 0.000 0.478 207 L N 5.849 127.072 121.223 0.001 0.000 2.559 207 L HA -0.044 4.296 4.340 0.000 0.000 0.274 207 L C -0.389 176.484 176.870 0.003 0.000 1.205 207 L CA 0.649 55.490 54.840 0.002 0.000 0.907 207 L CB 0.141 42.200 42.059 0.001 0.000 1.153 207 L HN 0.845 nan 8.230 nan 0.000 0.490 208 D N 4.016 124.419 120.400 0.005 0.000 2.652 208 D HA 0.102 4.742 4.640 0.000 0.000 0.285 208 D C -0.930 175.376 176.300 0.009 0.000 1.173 208 D CA -0.690 53.314 54.000 0.007 0.000 0.981 208 D CB 0.716 41.519 40.800 0.005 0.000 1.440 208 D HN 0.516 nan 8.370 nan 0.000 0.485 209 E N 0.836 121.043 120.200 0.012 0.000 1.858 209 E HA 0.364 4.715 4.350 0.000 0.000 0.278 209 E C 0.264 176.872 176.600 0.015 0.000 1.172 209 E CA -0.083 56.326 56.400 0.016 0.000 1.127 209 E CB -1.096 28.615 29.700 0.019 0.000 1.084 209 E HN 0.777 nan 8.360 nan 0.000 0.455 210 A N 2.552 125.374 122.820 0.003 0.000 2.949 210 A HA -0.258 4.062 4.320 0.000 0.000 0.630 210 A C -0.094 177.490 177.584 -0.000 0.000 1.930 210 A CA 1.314 53.350 52.037 -0.001 0.000 2.224 210 A CB -0.515 18.484 19.000 -0.002 0.000 1.806 210 A HN 0.860 nan 8.150 nan 0.000 0.605 211 Q N -0.068 119.725 119.800 -0.013 0.000 2.309 211 Q HA 0.742 5.082 4.340 0.000 0.000 0.273 211 Q C -1.450 174.507 176.000 -0.073 0.000 1.040 211 Q CA -0.776 55.013 55.803 -0.023 0.000 0.834 211 Q CB 1.351 30.081 28.738 -0.013 0.000 1.345 211 Q HN 0.870 nan 8.270 nan 0.000 0.414 212 L N 1.816 122.964 121.223 -0.126 0.000 2.313 212 L HA 0.806 5.146 4.340 0.000 0.000 0.268 212 L C -0.471 176.027 176.870 -0.620 0.000 1.010 212 L CA -0.611 54.032 54.840 -0.328 0.000 0.814 212 L CB 2.142 44.005 42.059 -0.327 0.000 1.304 212 L HN 0.936 nan 8.230 nan 0.000 0.441 213 S N -0.009 115.200 115.700 -0.818 0.000 2.595 213 S HA 0.701 5.171 4.470 0.000 0.000 0.270 213 S C -0.974 173.241 174.600 -0.641 0.000 1.145 213 S CA -0.755 56.936 58.200 -0.849 0.000 0.825 213 S CB 1.404 64.289 63.200 -0.524 0.000 1.107 213 S HN 1.018 nan 8.310 nan 0.000 0.461 214 C N 0.997 120.015 119.300 -0.470 0.000 3.314 214 C HA 0.914 5.374 4.460 0.000 0.000 0.344 214 C C -1.593 173.350 174.990 -0.078 0.000 1.461 214 C CA -0.693 58.221 59.018 -0.173 0.000 1.249 214 C CB 0.824 28.540 27.740 -0.039 0.000 1.632 214 C HN 1.302 nan 8.230 nan 0.000 0.452 215 I N 2.751 123.369 120.570 0.080 0.000 2.586 215 I HA 0.644 4.814 4.170 0.000 0.000 0.288 215 I C -0.575 175.689 176.117 0.245 0.000 1.147 215 I CA 0.332 61.755 61.300 0.204 0.000 1.047 215 I CB 1.902 40.108 38.000 0.344 0.000 1.244 215 I HN 1.229 nan 8.210 nan 0.000 0.429 216 T N 3.032 117.726 114.554 0.234 0.000 2.907 216 T HA 0.391 4.741 4.350 0.000 0.000 0.292 216 T C 0.841 175.665 174.700 0.207 0.000 1.043 216 T CA -0.767 61.501 62.100 0.280 0.000 1.003 216 T CB 2.479 71.420 68.868 0.121 0.000 1.084 216 T HN 0.745 nan 8.240 nan 0.000 0.483 217 K N 0.584 121.030 120.400 0.078 0.000 2.152 217 K HA -0.216 4.104 4.320 0.000 0.000 0.206 217 K C 2.053 178.629 176.600 -0.041 0.000 1.048 217 K CA 1.564 57.704 56.287 -0.245 0.000 0.933 217 K CB -0.060 32.077 32.500 -0.606 0.000 0.721 217 K HN 0.759 nan 8.250 nan 0.000 0.447 218 Q N -0.014 119.795 119.800 0.016 0.000 2.083 218 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 218 Q C 0.264 176.290 176.000 0.043 0.000 0.969 218 Q CA 1.986 57.805 55.803 0.026 0.000 0.838 218 Q CB 0.314 29.068 28.738 0.027 0.000 0.900 218 Q HN 0.402 nan 8.270 nan 0.000 0.436 219 D N -1.176 119.260 120.400 0.061 0.000 2.469 219 D HA 0.262 4.902 4.640 0.000 0.000 0.213 219 D C 0.252 176.611 176.300 0.099 0.000 1.135 219 D CA 0.577 54.617 54.000 0.066 0.000 0.834 219 D CB 1.110 41.938 40.800 0.047 0.000 1.009 219 D HN 0.437 nan 8.370 nan 0.000 0.507 220 G N 1.361 110.241 108.800 0.133 0.000 2.645 220 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 220 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 220 G C -0.418 174.615 174.900 0.221 0.000 1.331 220 G CA -0.590 44.628 45.100 0.197 0.000 0.890 220 G HN 0.263 nan 8.290 nan 0.000 0.572 221 F N 2.083 122.097 119.950 0.106 0.000 2.472 221 F HA 0.646 5.173 4.527 -0.000 0.000 0.364 221 F C 0.419 176.267 175.800 0.080 0.000 1.090 221 F CA -0.176 57.875 58.000 0.085 0.000 1.188 221 F CB 0.633 39.670 39.000 0.061 0.000 1.105 221 F HN 0.360 nan 8.300 nan 0.000 0.536 222 K N 7.788 127.854 120.400 -0.557 0.000 2.422 222 K HA 0.463 4.783 4.320 0.000 0.000 0.251 222 K C -1.034 175.239 176.600 -0.545 0.000 0.933 222 K CA -0.626 55.441 56.287 -0.366 0.000 0.798 222 K CB 2.566 35.031 32.500 -0.058 0.000 1.238 222 K HN 0.649 nan 8.250 nan 0.000 0.428 223 I N 3.269 123.663 120.570 -0.293 0.000 2.321 223 I HA 0.252 4.422 4.170 0.000 0.000 0.291 223 I C 0.035 176.198 176.117 0.075 0.000 0.998 223 I CA -0.845 60.342 61.300 -0.188 0.000 1.227 223 I CB 0.624 38.587 38.000 -0.063 0.000 1.368 223 I HN 0.377 nan 8.210 nan 0.000 0.466 224 Y N 5.152 125.379 120.300 -0.121 0.000 2.544 224 Y HA -0.015 4.535 4.550 -0.000 0.000 0.330 224 Y C 0.885 176.756 175.900 -0.048 0.000 1.136 224 Y CA -1.213 56.841 58.100 -0.076 0.000 1.417 224 Y CB 0.430 38.851 38.460 -0.066 0.000 1.229 224 Y HN 0.566 nan 8.280 nan 0.000 0.532 225 D N 2.497 122.961 120.400 0.107 0.000 2.339 225 D HA -0.019 4.621 4.640 0.000 0.000 0.245 225 D C 0.212 176.543 176.300 0.052 0.000 1.115 225 D CA -0.317 53.718 54.000 0.057 0.000 0.917 225 D CB 0.782 41.597 40.800 0.025 0.000 1.192 225 D HN 0.648 nan 8.370 nan 0.000 0.428 226 N N 0.851 119.575 118.700 0.039 0.000 2.064 226 N HA -0.298 4.442 4.740 0.000 0.000 0.200 226 N C 1.172 176.695 175.510 0.021 0.000 1.028 226 N CA 1.878 54.946 53.050 0.031 0.000 0.880 226 N CB -0.145 38.355 38.487 0.021 0.000 1.062 226 N HN 0.513 nan 8.380 nan 0.000 0.454 227 E N 0.914 121.119 120.200 0.008 0.000 2.065 227 E HA -0.235 4.115 4.350 0.000 0.000 0.201 227 E C 1.845 178.437 176.600 -0.014 0.000 1.016 227 E CA 1.285 57.682 56.400 -0.005 0.000 0.818 227 E CB -0.142 29.550 29.700 -0.012 0.000 0.749 227 E HN 0.325 nan 8.360 nan 0.000 0.453 228 K N -0.289 120.095 120.400 -0.028 0.000 2.103 228 K HA -0.153 4.167 4.320 0.000 0.000 0.207 228 K C 1.959 178.543 176.600 -0.026 0.000 1.048 228 K CA 1.786 58.031 56.287 -0.070 0.000 0.930 228 K CB -0.131 32.273 32.500 -0.159 0.000 0.716 228 K HN 0.108 nan 8.250 nan 0.000 0.444 229 T N 0.550 115.130 114.554 0.043 0.000 2.770 229 T HA -0.040 4.310 4.350 0.000 0.000 0.263 229 T C 1.841 176.564 174.700 0.039 0.000 1.039 229 T CA 1.074 63.223 62.100 0.082 0.000 1.142 229 T CB -0.302 68.626 68.868 0.100 0.000 0.868 229 T HN 0.414 nan 8.240 nan 0.000 0.435 230 A N 2.002 124.835 122.820 0.022 0.000 1.903 230 A HA -0.259 4.061 4.320 0.000 0.000 0.219 230 A C 2.170 179.757 177.584 0.005 0.000 1.191 230 A CA 2.076 54.120 52.037 0.012 0.000 0.638 230 A CB -0.695 18.308 19.000 0.006 0.000 0.823 230 A HN 0.626 nan 8.150 nan 0.000 0.451 231 E N -0.376 119.822 120.200 -0.003 0.000 2.077 231 E HA -0.151 4.199 4.350 0.000 0.000 0.193 231 E C 1.956 178.554 176.600 -0.005 0.000 0.989 231 E CA 1.162 57.556 56.400 -0.010 0.000 0.800 231 E CB -0.331 29.354 29.700 -0.024 0.000 0.746 231 E HN 0.644 nan 8.360 nan 0.000 0.452 232 L N 1.109 122.334 121.223 0.004 0.000 2.191 232 L HA -0.105 4.235 4.340 0.000 0.000 0.212 232 L C 1.329 178.208 176.870 0.016 0.000 1.103 232 L CA 0.165 55.014 54.840 0.015 0.000 0.769 232 L CB -0.233 41.853 42.059 0.045 0.000 0.908 232 L HN 0.111 nan 8.230 nan 0.000 0.438 236 E N 1.478 121.676 120.200 -0.002 0.000 2.209 236 E HA -0.173 4.177 4.350 0.000 0.000 0.196 236 E C 1.742 178.341 176.600 -0.002 0.000 0.993 236 E CA 1.141 57.539 56.400 -0.004 0.000 0.819 236 E CB 0.154 29.851 29.700 -0.006 0.000 0.745 236 E HN 0.362 nan 8.360 nan 0.000 0.477 237 L N 1.084 122.308 121.223 0.001 0.000 2.068 237 L HA -0.112 4.228 4.340 0.000 0.000 0.204 237 L C 2.413 179.283 176.870 0.000 0.000 1.076 237 L CA 1.694 56.535 54.840 0.002 0.000 0.753 237 L CB -0.649 41.414 42.059 0.006 0.000 0.910 237 L HN 0.094 nan 8.230 nan 0.000 0.439 238 K N 0.158 120.558 120.400 0.000 0.000 2.113 238 K HA -0.252 4.068 4.320 0.000 0.000 0.208 238 K C 1.769 178.368 176.600 -0.002 0.000 1.047 238 K CA 2.027 58.314 56.287 -0.000 0.000 0.928 238 K CB 0.011 32.511 32.500 -0.000 0.000 0.716 238 K HN 0.450 nan 8.250 nan 0.000 0.446 239 E N 0.356 120.555 120.200 -0.003 0.000 2.015 239 E HA -0.149 4.201 4.350 0.000 0.000 0.191 239 E C 1.950 178.547 176.600 -0.004 0.000 0.991 239 E CA 1.363 57.761 56.400 -0.004 0.000 0.802 239 E CB 0.060 29.757 29.700 -0.005 0.000 0.759 239 E HN 0.254 nan 8.360 nan 0.000 0.447 240 K N 0.702 121.099 120.400 -0.005 0.000 2.281 240 K HA -0.166 4.154 4.320 0.000 0.000 0.203 240 K C 1.905 178.502 176.600 -0.005 0.000 1.046 240 K CA 0.978 57.262 56.287 -0.005 0.000 0.938 240 K CB 0.002 32.499 32.500 -0.006 0.000 0.737 240 K HN 0.217 nan 8.250 nan 0.000 0.458 241 E N 0.324 120.522 120.200 -0.003 0.000 2.086 241 E HA -0.053 4.297 4.350 0.000 0.000 0.190 241 E C 1.987 178.585 176.600 -0.003 0.000 0.975 241 E CA 0.646 57.045 56.400 -0.003 0.000 0.813 241 E CB 0.028 29.727 29.700 -0.002 0.000 0.768 241 E HN 0.265 nan 8.360 nan 0.000 0.457 242 A N 1.410 124.228 122.820 -0.003 0.000 2.121 242 A HA 0.039 4.359 4.320 0.000 0.000 0.218 242 A C 2.103 179.685 177.584 -0.003 0.000 1.154 242 A CA 1.081 53.117 52.037 -0.003 0.000 0.679 242 A CB -0.272 18.726 19.000 -0.003 0.000 0.795 242 A HN 0.205 nan 8.150 nan 0.000 0.458 243 A N -1.035 121.782 122.820 -0.004 0.000 2.265 243 A HA 0.414 4.734 4.320 0.000 0.000 0.213 243 A C 0.452 178.033 177.584 -0.005 0.000 1.255 243 A CA 0.523 52.557 52.037 -0.005 0.000 0.862 243 A CB -0.198 18.799 19.000 -0.006 0.000 0.852 243 A HN 0.392 nan 8.150 nan 0.000 0.484 244 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