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 2e3u_1_A DATA FIRST_RESID 33 DATA SEQUENCE KQEEYVKIPK DRIAVLIGKK GQTKKEIEKR TKTKITIDSE TGEVWITSTK DATA SEQUENCE ETEDPLAVWK ARDIVLAIGR GFSPERAFRL LNEGEYLEII NLTDIIXXXX DATA SEQUENCE XXALPRVRGR IIGRKGRTRQ IIEEMSGASV SVYGKTVAII GNPIQIEIAK DATA SEQUENCE TAIEKLARGS PHGSVYRYLE RR 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 33 K HA 0.000 nan 4.320 nan 0.000 0.191 33 K C 0.000 176.614 176.600 0.024 0.000 0.988 33 K CA 0.000 56.294 56.287 0.012 0.000 0.838 33 K CB 0.000 32.510 32.500 0.016 0.000 1.064 34 Q N 2.044 121.865 119.800 0.034 0.000 2.403 34 Q HA 0.380 4.762 4.340 0.069 0.000 0.267 34 Q C -1.855 174.197 176.000 0.086 0.000 0.991 34 Q CA -0.542 55.296 55.803 0.057 0.000 0.906 34 Q CB 1.776 30.528 28.738 0.024 0.000 1.422 34 Q HN 0.642 nan 8.270 nan 0.000 0.400 35 E N 2.606 122.883 120.200 0.129 0.000 2.260 35 E HA 0.269 4.661 4.350 0.069 0.000 0.266 35 E C -1.361 175.364 176.600 0.207 0.000 0.887 35 E CA -0.462 56.045 56.400 0.177 0.000 0.777 35 E CB 1.400 31.218 29.700 0.198 0.000 1.205 35 E HN 0.431 nan 8.360 nan 0.000 0.414 36 E N 2.847 123.175 120.200 0.213 0.000 2.183 36 E HA 0.205 4.597 4.350 0.069 0.000 0.271 36 E C -1.320 175.388 176.600 0.180 0.000 0.919 36 E CA -0.672 55.848 56.400 0.200 0.000 0.781 36 E CB 1.881 31.693 29.700 0.187 0.000 1.140 36 E HN 0.473 nan 8.360 nan 0.000 0.402 37 Y N 2.678 122.965 120.300 -0.022 0.000 2.350 37 Y HA 0.468 5.048 4.550 0.050 0.000 0.338 37 Y C -0.774 175.000 175.900 -0.209 0.000 0.961 37 Y CA -0.699 57.270 58.100 -0.218 0.000 1.100 37 Y CB 0.893 39.224 38.460 -0.216 0.000 1.179 37 Y HN 0.342 nan 8.280 nan 0.000 0.454 38 V N 2.566 121.970 119.914 -0.850 0.000 3.156 38 V HA 0.731 4.893 4.120 0.069 0.000 0.311 38 V C -1.624 173.941 176.094 -0.882 0.000 1.208 38 V CA -1.344 60.540 62.300 -0.693 0.000 1.063 38 V CB 2.101 33.742 31.823 -0.303 0.000 1.098 38 V HN 0.756 nan 8.190 nan 0.000 0.452 39 K N 1.031 121.138 120.400 -0.488 0.000 2.507 39 K HA 0.745 5.107 4.320 0.069 0.000 0.251 39 K C -1.066 175.415 176.600 -0.199 0.000 0.943 39 K CA -0.606 55.465 56.287 -0.361 0.000 0.794 39 K CB 1.829 34.175 32.500 -0.257 0.000 1.188 39 K HN 0.975 nan 8.250 nan 0.000 0.428 40 I N 0.177 120.651 120.570 -0.160 0.000 2.797 40 I HA 0.712 4.923 4.170 0.069 0.000 0.307 40 I C -2.494 173.591 176.117 -0.055 0.000 1.033 40 I CA -2.957 58.285 61.300 -0.096 0.000 1.071 40 I CB 1.758 39.699 38.000 -0.099 0.000 1.255 40 I HN 0.395 nan 8.210 nan 0.000 0.445 41 P HA 0.179 nan 4.420 nan 0.000 0.269 41 P C -0.310 176.996 177.300 0.010 0.000 1.209 41 P CA -0.219 62.894 63.100 0.022 0.000 0.776 41 P CB 0.663 32.422 31.700 0.098 0.000 0.876 42 K N 1.483 121.892 120.400 0.014 0.000 2.113 42 K HA -0.215 4.146 4.320 0.069 0.000 0.208 42 K C 1.529 178.142 176.600 0.022 0.000 1.047 42 K CA 1.750 58.045 56.287 0.014 0.000 0.928 42 K CB -0.797 31.712 32.500 0.016 0.000 0.716 42 K HN 0.496 nan 8.250 nan 0.000 0.446 43 D N -0.266 120.160 120.400 0.042 0.000 2.218 43 D HA -0.203 4.479 4.640 0.069 0.000 0.194 43 D C 1.411 177.733 176.300 0.036 0.000 1.007 43 D CA 1.244 55.282 54.000 0.063 0.000 0.879 43 D CB 0.245 41.127 40.800 0.137 0.000 0.918 43 D HN 0.027 nan 8.370 nan 0.000 0.449 44 R N -0.573 119.931 120.500 0.006 0.000 2.308 44 R HA 0.223 4.605 4.340 0.069 0.000 0.202 44 R C 2.170 178.445 176.300 -0.042 0.000 0.898 44 R CA -0.095 55.977 56.100 -0.046 0.000 1.046 44 R CB -0.167 30.068 30.300 -0.109 0.000 1.026 44 R HN 0.371 nan 8.270 nan 0.000 0.512 45 I N 0.992 121.548 120.570 -0.023 0.000 2.163 45 I HA -0.278 3.933 4.170 0.069 0.000 0.243 45 I C 2.394 178.504 176.117 -0.012 0.000 1.085 45 I CA 1.582 62.871 61.300 -0.018 0.000 1.347 45 I CB -0.365 37.633 38.000 -0.005 0.000 1.044 45 I HN 0.068 nan 8.210 nan 0.000 0.408 46 A N -0.037 122.780 122.820 -0.006 0.000 1.940 46 A HA -0.219 4.143 4.320 0.069 0.000 0.219 46 A C 2.506 180.085 177.584 -0.009 0.000 1.176 46 A CA 2.099 54.136 52.037 -0.001 0.000 0.631 46 A CB -1.046 17.956 19.000 0.004 0.000 0.814 46 A HN 0.337 nan 8.150 nan 0.000 0.446 47 V N -0.582 119.319 119.914 -0.022 0.000 2.453 47 V HA -0.130 4.031 4.120 0.069 0.000 0.247 47 V C 2.278 178.346 176.094 -0.042 0.000 1.048 47 V CA 2.034 64.314 62.300 -0.033 0.000 1.049 47 V CB -0.275 31.518 31.823 -0.049 0.000 0.672 47 V HN 0.543 nan 8.190 nan 0.000 0.457 48 L N 0.158 121.352 121.223 -0.048 0.000 2.046 48 L HA -0.104 4.277 4.340 0.069 0.000 0.208 48 L C 2.128 178.985 176.870 -0.021 0.000 1.077 48 L CA 2.286 57.096 54.840 -0.049 0.000 0.747 48 L CB -0.475 41.554 42.059 -0.050 0.000 0.896 48 L HN 0.333 nan 8.230 nan 0.000 0.432 49 I N -0.751 119.816 120.570 -0.006 0.000 2.193 49 I HA 0.091 4.302 4.170 0.069 0.000 0.240 49 I C 1.528 177.653 176.117 0.013 0.000 1.084 49 I CA 0.686 61.991 61.300 0.009 0.000 1.365 49 I CB -0.905 37.103 38.000 0.014 0.000 1.064 49 I HN 0.478 nan 8.210 nan 0.000 0.410 50 G N 1.268 110.072 108.800 0.007 0.000 2.741 50 G HA2 -0.327 3.675 3.960 0.069 0.000 0.222 50 G HA3 -0.327 3.675 3.960 0.069 0.000 0.222 50 G C -0.025 174.885 174.900 0.016 0.000 1.364 50 G CA -0.164 44.943 45.100 0.012 0.000 0.866 50 G HN 0.431 nan 8.290 nan 0.000 0.555 51 K N 0.477 120.888 120.400 0.018 0.000 2.366 51 K HA 0.187 4.549 4.320 0.069 0.000 0.279 51 K C 0.813 177.424 176.600 0.019 0.000 1.098 51 K CA 0.767 57.065 56.287 0.018 0.000 1.087 51 K CB -0.144 32.367 32.500 0.018 0.000 0.901 51 K HN 0.819 nan 8.250 nan 0.000 0.463 52 K N 3.621 124.031 120.400 0.017 0.000 3.356 52 K HA -0.242 4.120 4.320 0.069 0.000 0.270 52 K C 0.533 177.145 176.600 0.020 0.000 0.901 52 K CA 1.098 57.395 56.287 0.017 0.000 0.688 52 K CB -1.734 30.774 32.500 0.015 0.000 1.460 52 K HN 1.070 nan 8.250 nan 0.000 0.458 53 G N -0.220 108.593 108.800 0.022 0.000 2.166 53 G HA2 -0.420 3.581 3.960 0.069 0.000 0.260 53 G HA3 -0.420 3.581 3.960 0.069 0.000 0.260 53 G C 0.682 175.601 174.900 0.032 0.000 0.986 53 G CA 0.838 45.954 45.100 0.026 0.000 0.683 53 G HN 0.539 nan 8.290 nan 0.000 0.527 54 Q N -0.360 119.459 119.800 0.032 0.000 2.124 54 Q HA 0.016 4.398 4.340 0.069 0.000 0.202 54 Q C 2.817 178.854 176.000 0.061 0.000 0.977 54 Q CA 2.511 58.338 55.803 0.040 0.000 0.850 54 Q CB -0.296 28.463 28.738 0.036 0.000 0.901 54 Q HN 0.607 nan 8.270 nan 0.000 0.429 55 T N -0.070 114.520 114.554 0.059 0.000 2.732 55 T HA -0.107 4.285 4.350 0.069 0.000 0.261 55 T C 1.564 176.316 174.700 0.087 0.000 1.040 55 T CA 1.130 63.278 62.100 0.080 0.000 1.145 55 T CB -0.215 68.672 68.868 0.032 0.000 0.866 55 T HN 0.242 nan 8.240 nan 0.000 0.427 56 K N 1.017 121.448 120.400 0.051 0.000 2.052 56 K HA -0.233 4.129 4.320 0.069 0.000 0.215 56 K C 2.252 178.894 176.600 0.070 0.000 1.053 56 K CA 1.485 57.802 56.287 0.052 0.000 0.934 56 K CB -0.042 32.482 32.500 0.040 0.000 0.717 56 K HN 0.067 nan 8.250 nan 0.000 0.450 57 K N 0.422 120.859 120.400 0.062 0.000 2.211 57 K HA -0.109 4.252 4.320 0.069 0.000 0.203 57 K C 1.985 178.625 176.600 0.067 0.000 1.050 57 K CA 0.839 57.159 56.287 0.055 0.000 0.945 57 K CB 0.014 32.537 32.500 0.038 0.000 0.732 57 K HN 0.257 nan 8.250 nan 0.000 0.451 58 E N 0.856 121.119 120.200 0.106 0.000 2.072 58 E HA -0.076 4.315 4.350 0.069 0.000 0.191 58 E C 2.106 178.815 176.600 0.181 0.000 0.985 58 E CA 0.679 57.153 56.400 0.124 0.000 0.801 58 E CB -0.103 29.717 29.700 0.199 0.000 0.750 58 E HN 0.290 nan 8.360 nan 0.000 0.452 59 I N 1.080 121.828 120.570 0.297 0.000 2.179 59 I HA -0.270 3.942 4.170 0.069 0.000 0.242 59 I C 2.269 178.469 176.117 0.139 0.000 1.088 59 I CA 1.201 62.677 61.300 0.292 0.000 1.357 59 I CB -0.342 37.772 38.000 0.190 0.000 1.051 59 I HN 0.050 nan 8.210 nan 0.000 0.409 60 E N 0.950 121.204 120.200 0.090 0.000 2.097 60 E HA -0.314 4.077 4.350 0.069 0.000 0.196 60 E C 2.166 178.783 176.600 0.029 0.000 1.000 60 E CA 1.604 58.036 56.400 0.053 0.000 0.804 60 E CB -0.179 29.547 29.700 0.043 0.000 0.740 60 E HN 0.437 nan 8.360 nan 0.000 0.454 61 K N 1.082 121.493 120.400 0.019 0.000 2.062 61 K HA -0.104 4.257 4.320 0.069 0.000 0.205 61 K C 2.080 178.660 176.600 -0.034 0.000 1.051 61 K CA 0.981 57.262 56.287 -0.011 0.000 0.941 61 K CB 0.107 32.595 32.500 -0.020 0.000 0.719 61 K HN -0.050 nan 8.250 nan 0.000 0.440 62 R N -0.064 120.407 120.500 -0.048 0.000 2.189 62 R HA -0.038 4.343 4.340 0.069 0.000 0.218 62 R C 1.937 178.215 176.300 -0.038 0.000 1.074 62 R CA 1.656 57.705 56.100 -0.085 0.000 0.991 62 R CB -0.009 30.174 30.300 -0.195 0.000 0.883 62 R HN 0.465 nan 8.270 nan 0.000 0.457 63 T N -3.073 111.480 114.554 -0.001 0.000 2.990 63 T HA 0.172 4.564 4.350 0.069 0.000 0.250 63 T C 0.416 175.106 174.700 -0.016 0.000 1.041 63 T CA -0.356 61.743 62.100 -0.002 0.000 1.010 63 T CB 0.321 69.205 68.868 0.027 0.000 1.003 63 T HN 0.066 nan 8.240 nan 0.000 0.499 64 K N 2.075 122.469 120.400 -0.010 0.000 3.161 64 K HA -0.132 4.230 4.320 0.069 0.000 0.270 64 K C -0.182 176.412 176.600 -0.009 0.000 1.115 64 K CA 0.735 57.014 56.287 -0.014 0.000 0.789 64 K CB -2.599 29.886 32.500 -0.026 0.000 1.256 64 K HN 0.794 nan 8.250 nan 0.000 0.492 65 T N -2.448 112.110 114.554 0.007 0.000 2.907 65 T HA 0.549 4.940 4.350 0.069 0.000 0.290 65 T C -0.656 174.062 174.700 0.030 0.000 1.066 65 T CA -1.119 60.991 62.100 0.016 0.000 1.012 65 T CB 2.768 71.650 68.868 0.023 0.000 1.184 65 T HN 0.228 nan 8.240 nan 0.000 0.522 66 K N 1.078 121.502 120.400 0.041 0.000 2.274 66 K HA 0.581 4.942 4.320 0.069 0.000 0.262 66 K C -1.316 175.329 176.600 0.075 0.000 0.961 66 K CA -0.874 55.442 56.287 0.049 0.000 0.833 66 K CB 0.942 33.467 32.500 0.041 0.000 1.102 66 K HN 0.659 nan 8.250 nan 0.000 0.436 67 I N 3.254 123.871 120.570 0.078 0.000 2.354 67 I HA 0.190 4.402 4.170 0.069 0.000 0.292 67 I C -0.432 175.757 176.117 0.119 0.000 0.989 67 I CA -0.534 60.826 61.300 0.100 0.000 1.188 67 I CB 2.121 40.164 38.000 0.073 0.000 1.342 67 I HN 0.546 nan 8.210 nan 0.000 0.457 68 T N 7.133 121.803 114.554 0.194 0.000 2.786 68 T HA 0.610 5.002 4.350 0.069 0.000 0.283 68 T C -0.216 174.675 174.700 0.319 0.000 0.992 68 T CA -0.351 61.879 62.100 0.217 0.000 0.954 68 T CB 0.984 69.961 68.868 0.183 0.000 0.934 68 T HN 0.245 nan 8.240 nan 0.000 0.440 69 I N 2.485 123.185 120.570 0.218 0.000 2.404 69 I HA 0.324 4.535 4.170 0.069 0.000 0.293 69 I C -0.164 176.089 176.117 0.227 0.000 0.992 69 I CA -0.883 60.535 61.300 0.196 0.000 1.149 69 I CB 1.614 39.670 38.000 0.093 0.000 1.315 69 I HN 0.462 nan 8.210 nan 0.000 0.446 70 D N 4.011 124.578 120.400 0.280 0.000 2.347 70 D HA 0.170 4.852 4.640 0.069 0.000 0.235 70 D C 0.704 177.071 176.300 0.112 0.000 1.149 70 D CA 0.150 54.286 54.000 0.226 0.000 0.850 70 D CB 1.505 42.500 40.800 0.325 0.000 1.061 70 D HN 0.417 nan 8.370 nan 0.000 0.487 71 S N 2.776 118.527 115.700 0.084 0.000 2.481 71 S HA -0.065 4.447 4.470 0.069 0.000 0.231 71 S C 1.489 176.116 174.600 0.045 0.000 0.996 71 S CA 0.497 58.728 58.200 0.052 0.000 0.942 71 S CB 0.247 63.473 63.200 0.044 0.000 0.768 71 S HN 0.556 nan 8.310 nan 0.000 0.520 72 E N 0.212 120.446 120.200 0.057 0.000 2.250 72 E HA -0.036 4.356 4.350 0.069 0.000 0.192 72 E C 1.936 178.563 176.600 0.046 0.000 0.986 72 E CA 1.344 57.773 56.400 0.049 0.000 0.849 72 E CB 0.164 29.896 29.700 0.054 0.000 0.797 72 E HN 0.631 nan 8.360 nan 0.000 0.482 73 T N -4.336 110.250 114.554 0.054 0.000 2.971 73 T HA 0.269 4.661 4.350 0.069 0.000 0.252 73 T C 1.511 176.210 174.700 -0.001 0.000 1.022 73 T CA 0.499 62.623 62.100 0.040 0.000 0.980 73 T CB 0.968 69.880 68.868 0.074 0.000 1.044 73 T HN 0.184 nan 8.240 nan 0.000 0.501 74 G N 1.504 110.298 108.800 -0.011 0.000 2.162 74 G HA2 -0.241 3.761 3.960 0.069 0.000 0.260 74 G HA3 -0.241 3.761 3.960 0.069 0.000 0.260 74 G C -0.242 174.569 174.900 -0.150 0.000 0.976 74 G CA 0.141 45.206 45.100 -0.058 0.000 0.655 74 G HN 0.672 nan 8.290 nan 0.000 0.533 75 E N -0.193 119.902 120.200 -0.175 0.000 2.344 75 E HA 0.455 4.846 4.350 0.069 0.000 0.270 75 E C 0.019 176.302 176.600 -0.528 0.000 1.021 75 E CA -0.132 55.984 56.400 -0.473 0.000 0.887 75 E CB 1.534 30.968 29.700 -0.444 0.000 0.997 75 E HN 0.196 nan 8.360 nan 0.000 0.429 76 V N 3.997 123.462 119.914 -0.747 0.000 2.638 76 V HA 0.306 4.468 4.120 0.069 0.000 0.306 76 V C -0.727 175.070 176.094 -0.495 0.000 1.052 76 V CA -1.043 61.019 62.300 -0.397 0.000 0.885 76 V CB 1.416 33.119 31.823 -0.201 0.000 0.999 76 V HN 0.652 nan 8.190 nan 0.000 0.424 77 W N 4.674 125.974 121.300 0.001 0.000 2.429 77 W HA 0.640 5.316 4.660 0.027 0.000 0.314 77 W C -1.063 175.482 176.519 0.043 0.000 1.062 77 W CA -0.649 56.734 57.345 0.062 0.000 1.211 77 W CB 1.990 31.510 29.460 0.100 0.000 1.305 77 W HN 0.406 nan 8.180 nan 0.000 0.476 78 I N 3.214 123.915 120.570 0.218 0.000 2.328 78 I HA 0.207 4.418 4.170 0.069 0.000 0.287 78 I C 0.461 176.671 176.117 0.154 0.000 1.012 78 I CA -0.140 61.251 61.300 0.151 0.000 1.195 78 I CB 1.346 39.406 38.000 0.099 0.000 1.350 78 I HN 0.146 nan 8.210 nan 0.000 0.464 79 T N 1.448 116.077 114.554 0.125 0.000 2.887 79 T HA 0.704 5.096 4.350 0.069 0.000 0.288 79 T C 0.071 174.800 174.700 0.049 0.000 1.021 79 T CA -0.895 61.263 62.100 0.096 0.000 1.000 79 T CB 1.543 70.467 68.868 0.094 0.000 1.034 79 T HN 0.506 nan 8.240 nan 0.000 0.467 80 S N 1.644 117.361 115.700 0.028 0.000 2.617 80 S HA 0.678 5.190 4.470 0.069 0.000 0.269 80 S C 0.457 175.058 174.600 0.001 0.000 1.292 80 S CA -0.321 57.878 58.200 -0.002 0.000 1.010 80 S CB 0.673 63.858 63.200 -0.025 0.000 0.944 80 S HN 1.244 nan 8.310 nan 0.000 0.536 81 T N -1.999 112.550 114.554 -0.008 0.000 2.807 81 T HA 0.473 4.864 4.350 0.069 0.000 0.277 81 T C 0.928 175.619 174.700 -0.015 0.000 1.006 81 T CA -0.770 61.326 62.100 -0.007 0.000 1.006 81 T CB 1.000 69.865 68.868 -0.005 0.000 1.274 81 T HN 0.757 nan 8.240 nan 0.000 0.569 82 K N 0.097 120.489 120.400 -0.013 0.000 2.209 82 K HA -0.061 4.301 4.320 0.069 0.000 0.204 82 K C 1.556 178.144 176.600 -0.020 0.000 1.048 82 K CA 1.459 57.737 56.287 -0.016 0.000 0.940 82 K CB -0.205 32.287 32.500 -0.013 0.000 0.729 82 K HN 0.671 nan 8.250 nan 0.000 0.451 83 E N 1.164 121.351 120.200 -0.020 0.000 2.435 83 E HA 0.004 4.395 4.350 0.069 0.000 0.195 83 E C -0.305 176.276 176.600 -0.033 0.000 1.029 83 E CA 0.199 56.584 56.400 -0.024 0.000 0.865 83 E CB 0.219 29.906 29.700 -0.021 0.000 0.833 83 E HN 0.270 nan 8.360 nan 0.000 0.510 84 T N 1.418 115.949 114.554 -0.037 0.000 2.867 84 T HA -0.064 4.328 4.350 0.069 0.000 0.297 84 T C 1.015 175.676 174.700 -0.065 0.000 0.989 84 T CA 0.133 62.201 62.100 -0.054 0.000 1.159 84 T CB 1.215 70.046 68.868 -0.062 0.000 0.928 84 T HN 0.225 nan 8.240 nan 0.000 0.538 85 E N 2.346 122.504 120.200 -0.071 0.000 2.038 85 E HA -0.179 4.212 4.350 0.069 0.000 0.195 85 E C 0.371 176.915 176.600 -0.092 0.000 1.000 85 E CA 1.713 58.069 56.400 -0.073 0.000 0.803 85 E CB 0.284 29.941 29.700 -0.072 0.000 0.750 85 E HN 0.904 nan 8.360 nan 0.000 0.448 86 D N -4.118 116.201 120.400 -0.136 0.000 2.725 86 D HA 0.108 4.790 4.640 0.069 0.000 0.292 86 D C -2.331 173.788 176.300 -0.303 0.000 1.288 86 D CA -1.181 52.713 54.000 -0.177 0.000 0.784 86 D CB 0.480 41.188 40.800 -0.153 0.000 1.308 86 D HN -0.289 nan 8.370 nan 0.000 0.429 87 P HA -0.116 nan 4.420 nan 0.000 0.217 87 P C 1.516 178.024 177.300 -1.319 0.000 1.151 87 P CA 0.908 63.534 63.100 -0.790 0.000 0.849 87 P CB 0.146 31.389 31.700 -0.762 0.000 0.787 88 L N -0.941 119.697 121.223 -0.975 0.000 2.201 88 L HA -0.020 4.361 4.340 0.069 0.000 0.212 88 L C 2.106 178.791 176.870 -0.308 0.000 1.105 88 L CA 1.607 56.074 54.840 -0.622 0.000 0.775 88 L CB -1.302 40.642 42.059 -0.191 0.000 0.913 88 L HN -0.131 nan 8.230 nan 0.000 0.440 89 A N -1.012 121.639 122.820 -0.281 0.000 1.908 89 A HA -0.154 4.208 4.320 0.069 0.000 0.218 89 A C 2.221 179.733 177.584 -0.120 0.000 1.181 89 A CA 2.051 53.996 52.037 -0.153 0.000 0.627 89 A CB -1.025 17.899 19.000 -0.127 0.000 0.818 89 A HN 0.296 nan 8.150 nan 0.000 0.445 90 V N -1.473 118.318 119.914 -0.206 0.000 2.307 90 V HA -0.243 3.918 4.120 0.069 0.000 0.245 90 V C 2.430 178.556 176.094 0.053 0.000 1.045 90 V CA 1.612 63.855 62.300 -0.095 0.000 1.024 90 V CB -1.068 30.675 31.823 -0.134 0.000 0.651 90 V HN 0.783 nan 8.190 nan 0.000 0.449 91 W N 0.752 122.059 121.300 0.011 0.000 2.342 91 W HA -0.103 4.597 4.660 0.067 0.000 0.297 91 W C 2.409 178.923 176.519 -0.009 0.000 1.213 91 W CA 1.006 58.354 57.345 0.006 0.000 1.251 91 W CB -1.079 28.386 29.460 0.007 0.000 1.136 91 W HN 0.268 nan 8.180 nan 0.000 0.526 92 K N -0.031 120.474 120.400 0.174 0.000 2.062 92 K HA -0.017 4.344 4.320 0.069 0.000 0.205 92 K C 2.342 178.982 176.600 0.066 0.000 1.051 92 K CA 1.383 57.722 56.287 0.086 0.000 0.941 92 K CB -0.458 32.061 32.500 0.033 0.000 0.719 92 K HN -0.023 nan 8.250 nan 0.000 0.440 93 A N 1.829 124.686 122.820 0.063 0.000 1.902 93 A HA -0.205 4.157 4.320 0.069 0.000 0.217 93 A C 2.102 179.714 177.584 0.047 0.000 1.181 93 A CA 1.462 53.533 52.037 0.057 0.000 0.623 93 A CB -0.499 18.533 19.000 0.054 0.000 0.818 93 A HN 0.231 nan 8.150 nan 0.000 0.443 94 R N -0.355 120.190 120.500 0.074 0.000 2.081 94 R HA -0.175 4.207 4.340 0.069 0.000 0.235 94 R C 1.183 177.499 176.300 0.027 0.000 1.131 94 R CA 1.950 58.083 56.100 0.056 0.000 0.960 94 R CB -0.429 29.935 30.300 0.106 0.000 0.856 94 R HN 0.414 nan 8.270 nan 0.000 0.436 95 D N 0.495 120.923 120.400 0.045 0.000 2.178 95 D HA -0.096 4.586 4.640 0.069 0.000 0.202 95 D C 1.953 178.242 176.300 -0.018 0.000 0.974 95 D CA 1.007 55.020 54.000 0.021 0.000 0.841 95 D CB -0.094 40.727 40.800 0.035 0.000 0.953 95 D HN 0.331 nan 8.370 nan 0.000 0.478 96 I N 0.284 120.835 120.570 -0.030 0.000 2.179 96 I HA -0.236 3.976 4.170 0.069 0.000 0.242 96 I C 2.376 178.432 176.117 -0.102 0.000 1.088 96 I CA 0.569 61.815 61.300 -0.091 0.000 1.357 96 I CB -0.208 37.735 38.000 -0.095 0.000 1.051 96 I HN -0.116 nan 8.210 nan 0.000 0.409 97 V N 1.219 121.091 119.914 -0.070 0.000 2.252 97 V HA -0.329 3.833 4.120 0.069 0.000 0.249 97 V C 2.431 178.483 176.094 -0.070 0.000 1.056 97 V CA 2.019 64.275 62.300 -0.073 0.000 1.022 97 V CB -0.657 31.130 31.823 -0.061 0.000 0.641 97 V HN 0.375 nan 8.190 nan 0.000 0.445 98 L N -0.191 121.001 121.223 -0.050 0.000 2.042 98 L HA -0.205 4.177 4.340 0.069 0.000 0.210 98 L C 2.729 179.598 176.870 -0.000 0.000 1.076 98 L CA 1.641 56.461 54.840 -0.033 0.000 0.749 98 L CB -0.828 41.222 42.059 -0.014 0.000 0.893 98 L HN 0.394 nan 8.230 nan 0.000 0.432 99 A N 0.429 123.263 122.820 0.023 0.000 1.877 99 A HA -0.191 4.170 4.320 0.069 0.000 0.216 99 A C 2.198 179.860 177.584 0.130 0.000 1.186 99 A CA 1.610 53.732 52.037 0.141 0.000 0.620 99 A CB -0.690 18.313 19.000 0.006 0.000 0.822 99 A HN 0.344 nan 8.150 nan 0.000 0.443 100 I N -0.162 120.401 120.570 -0.011 0.000 2.163 100 I HA -0.250 3.961 4.170 0.069 0.000 0.243 100 I C 2.706 178.735 176.117 -0.146 0.000 1.085 100 I CA 1.277 62.531 61.300 -0.077 0.000 1.347 100 I CB -0.757 37.171 38.000 -0.121 0.000 1.044 100 I HN 0.403 nan 8.210 nan 0.000 0.408 101 G N 0.722 109.447 108.800 -0.124 0.000 2.450 101 G HA2 -0.206 3.796 3.960 0.069 0.000 0.220 101 G HA3 -0.206 3.796 3.960 0.069 0.000 0.220 101 G C 1.576 176.345 174.900 -0.218 0.000 1.130 101 G CA 0.382 45.393 45.100 -0.148 0.000 0.760 101 G HN 0.200 nan 8.290 nan 0.000 0.557 102 R N 0.319 120.717 120.500 -0.170 0.000 2.449 102 R HA 0.210 4.592 4.340 0.069 0.000 0.262 102 R C 1.563 177.609 176.300 -0.423 0.000 1.006 102 R CA 0.500 56.494 56.100 -0.177 0.000 1.104 102 R CB -0.177 30.113 30.300 -0.018 0.000 1.206 102 R HN 0.444 nan 8.270 nan 0.000 0.538 103 G N 0.364 108.763 108.800 -0.669 0.000 2.176 103 G HA2 -0.261 3.741 3.960 0.069 0.000 0.232 103 G HA3 -0.261 3.741 3.960 0.069 0.000 0.232 103 G C 0.103 174.762 174.900 -0.402 0.000 0.986 103 G CA -0.540 44.114 45.100 -0.744 0.000 0.643 103 G HN 0.281 nan 8.290 nan 0.000 0.522 104 F N 2.832 122.666 119.950 -0.193 0.000 2.471 104 F HA 0.464 5.032 4.527 0.068 0.000 0.353 104 F C 1.648 177.362 175.800 -0.144 0.000 1.113 104 F CA 0.329 58.251 58.000 -0.129 0.000 1.262 104 F CB 0.992 39.927 39.000 -0.108 0.000 1.146 104 F HN 0.281 nan 8.300 nan 0.000 0.578 105 S N 3.401 119.160 115.700 0.098 0.000 2.576 105 S HA 0.111 4.623 4.470 0.069 0.000 0.272 105 S C -1.913 172.666 174.600 -0.034 0.000 1.352 105 S CA -1.046 57.163 58.200 0.016 0.000 1.021 105 S CB 1.046 64.264 63.200 0.029 0.000 0.887 105 S HN 0.393 nan 8.310 nan 0.000 0.542 106 P HA -0.110 nan 4.420 nan 0.000 0.215 106 P C 1.495 178.620 177.300 -0.292 0.000 1.153 106 P CA 1.173 64.095 63.100 -0.297 0.000 0.853 106 P CB 0.018 31.582 31.700 -0.227 0.000 0.788 107 E N -0.354 119.837 120.200 -0.015 0.000 2.097 107 E HA -0.202 4.190 4.350 0.069 0.000 0.196 107 E C 2.100 178.749 176.600 0.082 0.000 1.000 107 E CA 1.206 57.686 56.400 0.134 0.000 0.804 107 E CB -0.453 29.311 29.700 0.106 0.000 0.740 107 E HN 0.355 nan 8.360 nan 0.000 0.454 108 R N 0.254 120.765 120.500 0.018 0.000 2.073 108 R HA 0.043 4.425 4.340 0.069 0.000 0.229 108 R C 2.401 178.588 176.300 -0.188 0.000 1.120 108 R CA 0.932 57.021 56.100 -0.018 0.000 0.967 108 R CB -0.386 29.983 30.300 0.116 0.000 0.862 108 R HN 0.104 nan 8.270 nan 0.000 0.436 109 A N 0.996 123.677 122.820 -0.232 0.000 1.940 109 A HA -0.172 4.189 4.320 0.069 0.000 0.219 109 A C 1.774 179.229 177.584 -0.216 0.000 1.176 109 A CA 1.277 53.120 52.037 -0.324 0.000 0.631 109 A CB -0.655 18.165 19.000 -0.300 0.000 0.814 109 A HN 0.182 nan 8.150 nan 0.000 0.446 110 F N -0.050 119.842 119.950 -0.095 0.000 2.408 110 F HA -0.086 4.484 4.527 0.071 0.000 0.300 110 F C 2.169 177.917 175.800 -0.088 0.000 1.090 110 F CA 0.843 58.798 58.000 -0.076 0.000 1.427 110 F CB -0.551 38.420 39.000 -0.049 0.000 1.070 110 F HN 0.269 nan 8.300 nan 0.000 0.549 111 R N 0.603 121.136 120.500 0.054 0.000 2.133 111 R HA -0.224 4.157 4.340 0.069 0.000 0.247 111 R C 2.022 178.302 176.300 -0.034 0.000 1.151 111 R CA 1.477 57.566 56.100 -0.019 0.000 0.971 111 R CB -0.600 29.645 30.300 -0.092 0.000 0.866 111 R HN 0.320 nan 8.270 nan 0.000 0.447 112 L N 0.686 121.877 121.223 -0.054 0.000 2.353 112 L HA -0.160 4.222 4.340 0.069 0.000 0.220 112 L C 2.067 178.919 176.870 -0.031 0.000 1.133 112 L CA 0.643 55.446 54.840 -0.062 0.000 0.798 112 L CB -0.168 41.847 42.059 -0.072 0.000 0.922 112 L HN 0.289 nan 8.230 nan 0.000 0.445 113 L N -0.799 120.435 121.223 0.018 0.000 2.275 113 L HA -0.119 4.262 4.340 0.069 0.000 0.215 113 L C 0.621 177.474 176.870 -0.029 0.000 1.119 113 L CA 0.410 55.254 54.840 0.007 0.000 0.790 113 L CB -0.622 41.450 42.059 0.022 0.000 0.919 113 L HN 0.357 nan 8.230 nan 0.000 0.443 114 N N 0.489 119.168 118.700 -0.034 0.000 2.513 114 N HA 0.095 4.876 4.740 0.069 0.000 0.268 114 N C -0.186 175.287 175.510 -0.061 0.000 1.180 114 N CA -0.455 52.572 53.050 -0.040 0.000 0.948 114 N CB 0.583 39.053 38.487 -0.029 0.000 1.083 114 N HN 0.035 nan 8.380 nan 0.000 0.455 115 E N 0.210 120.380 120.200 -0.050 0.000 2.398 115 E HA 0.206 4.598 4.350 0.069 0.000 0.263 115 E C 1.141 177.712 176.600 -0.048 0.000 1.046 115 E CA 0.735 57.100 56.400 -0.058 0.000 0.908 115 E CB 0.519 30.200 29.700 -0.030 0.000 0.963 115 E HN 0.736 nan 8.360 nan 0.000 0.431 116 G N 1.804 110.561 108.800 -0.071 0.000 2.184 116 G HA2 -0.350 3.652 3.960 0.069 0.000 0.264 116 G HA3 -0.350 3.652 3.960 0.069 0.000 0.264 116 G C 0.181 175.086 174.900 0.008 0.000 0.975 116 G CA 0.508 45.626 45.100 0.031 0.000 0.642 116 G HN 0.446 nan 8.290 nan 0.000 0.536 117 E N -0.362 119.735 120.200 -0.171 0.000 2.216 117 E HA 0.718 5.109 4.350 0.069 0.000 0.279 117 E C -0.380 176.048 176.600 -0.287 0.000 0.997 117 E CA -0.556 55.789 56.400 -0.091 0.000 0.817 117 E CB 0.595 30.255 29.700 -0.067 0.000 1.096 117 E HN 0.352 nan 8.360 nan 0.000 0.393 118 Y N 1.694 121.994 120.300 -0.000 0.000 2.605 118 Y HA 0.516 5.107 4.550 0.069 0.000 0.343 118 Y C -0.957 174.936 175.900 -0.011 0.000 1.036 118 Y CA -1.362 56.740 58.100 0.003 0.000 1.065 118 Y CB 1.307 39.771 38.460 0.007 0.000 1.288 118 Y HN 0.363 nan 8.280 nan 0.000 0.481 119 L N 1.835 123.156 121.223 0.164 0.000 2.329 119 L HA 0.595 4.976 4.340 0.069 0.000 0.279 119 L C -0.967 175.969 176.870 0.110 0.000 1.014 119 L CA -0.567 54.331 54.840 0.096 0.000 0.814 119 L CB 1.715 43.808 42.059 0.056 0.000 1.257 119 L HN 0.750 nan 8.230 nan 0.000 0.424 120 E N 5.101 125.363 120.200 0.103 0.000 2.241 120 E HA 0.487 4.879 4.350 0.069 0.000 0.263 120 E C -1.674 174.977 176.600 0.085 0.000 0.882 120 E CA -0.645 55.802 56.400 0.078 0.000 0.769 120 E CB 1.174 30.909 29.700 0.059 0.000 1.185 120 E HN 0.562 nan 8.360 nan 0.000 0.415 121 I N 5.354 125.962 120.570 0.062 0.000 2.354 121 I HA 0.360 4.572 4.170 0.069 0.000 0.292 121 I C -0.338 175.800 176.117 0.035 0.000 0.989 121 I CA -0.917 60.417 61.300 0.056 0.000 1.188 121 I CB 0.830 38.858 38.000 0.046 0.000 1.342 121 I HN 0.600 nan 8.210 nan 0.000 0.457 122 I N 5.850 126.439 120.570 0.032 0.000 2.378 122 I HA 0.280 4.492 4.170 0.069 0.000 0.291 122 I C 0.233 176.357 176.117 0.013 0.000 0.992 122 I CA -0.705 60.606 61.300 0.019 0.000 1.154 122 I CB 1.270 39.281 38.000 0.017 0.000 1.315 122 I HN 0.429 nan 8.210 nan 0.000 0.448 123 N N 6.803 125.507 118.700 0.006 0.000 2.442 123 N HA 0.183 4.965 4.740 0.069 0.000 0.265 123 N C 1.300 176.808 175.510 -0.004 0.000 1.138 123 N CA -0.230 52.821 53.050 0.002 0.000 0.956 123 N CB 1.981 40.467 38.487 -0.001 0.000 1.067 123 N HN 0.525 nan 8.380 nan 0.000 0.474 124 L N 1.188 122.407 121.223 -0.007 0.000 2.187 124 L HA -0.196 4.186 4.340 0.069 0.000 0.213 124 L C 2.348 179.210 176.870 -0.013 0.000 1.100 124 L CA 1.104 55.937 54.840 -0.011 0.000 0.765 124 L CB -0.337 41.712 42.059 -0.017 0.000 0.904 124 L HN 0.564 nan 8.230 nan 0.000 0.437 125 T N -0.124 114.422 114.554 -0.013 0.000 2.833 125 T HA -0.171 4.221 4.350 0.069 0.000 0.269 125 T C 0.846 175.538 174.700 -0.013 0.000 1.054 125 T CA 1.750 63.842 62.100 -0.013 0.000 1.135 125 T CB -0.273 68.588 68.868 -0.013 0.000 0.869 125 T HN 0.635 nan 8.240 nan 0.000 0.466 126 D N 0.210 120.604 120.400 -0.011 0.000 2.525 126 D HA 0.155 4.837 4.640 0.069 0.000 0.229 126 D C 1.124 177.416 176.300 -0.013 0.000 1.202 126 D CA -0.202 53.791 54.000 -0.012 0.000 0.828 126 D CB -0.483 40.311 40.800 -0.010 0.000 1.008 126 D HN 0.618 nan 8.370 nan 0.000 0.493 127 I N -3.213 117.348 120.570 -0.014 0.000 4.240 127 I HA 0.395 4.607 4.170 0.069 0.000 0.331 127 I C 0.031 176.136 176.117 -0.020 0.000 1.381 127 I CA -0.719 60.571 61.300 -0.018 0.000 1.136 127 I CB 0.238 38.228 38.000 -0.016 0.000 1.137 127 I HN 0.011 nan 8.210 nan 0.000 0.411 136 L N 0.715 121.923 121.223 -0.025 0.000 2.200 136 L HA 0.078 4.459 4.340 0.069 0.000 0.200 136 L C -0.874 175.978 176.870 -0.031 0.000 1.072 136 L CA 1.803 56.626 54.840 -0.029 0.000 0.787 136 L CB -1.498 40.540 42.059 -0.035 0.000 0.957 136 L HN 0.281 nan 8.230 nan 0.000 0.459 137 P HA -0.154 nan 4.420 nan 0.000 0.221 137 P C 1.211 178.498 177.300 -0.021 0.000 1.145 137 P CA 1.182 64.263 63.100 -0.031 0.000 0.795 137 P CB -0.166 31.515 31.700 -0.030 0.000 0.775 138 R N -0.296 120.193 120.500 -0.018 0.000 2.093 138 R HA 0.018 4.400 4.340 0.069 0.000 0.224 138 R C 2.350 178.645 176.300 -0.009 0.000 1.101 138 R CA 0.564 56.656 56.100 -0.013 0.000 0.979 138 R CB -1.934 28.357 30.300 -0.015 0.000 0.877 138 R HN 0.175 nan 8.270 nan 0.000 0.441 139 V N 2.075 121.981 119.914 -0.013 0.000 2.307 139 V HA -0.198 3.964 4.120 0.069 0.000 0.245 139 V C 2.349 178.440 176.094 -0.006 0.000 1.045 139 V CA 1.510 63.805 62.300 -0.010 0.000 1.024 139 V CB -0.210 31.604 31.823 -0.014 0.000 0.651 139 V HN 0.236 nan 8.190 nan 0.000 0.449 140 R N 0.011 120.503 120.500 -0.013 0.000 2.105 140 R HA -0.129 4.253 4.340 0.069 0.000 0.239 140 R C 2.308 178.608 176.300 -0.000 0.000 1.135 140 R CA 1.541 57.633 56.100 -0.013 0.000 0.967 140 R CB -0.941 29.342 30.300 -0.029 0.000 0.861 140 R HN 0.630 nan 8.270 nan 0.000 0.442 141 G N 0.624 109.426 108.800 0.004 0.000 2.421 141 G HA2 -0.209 3.793 3.960 0.069 0.000 0.217 141 G HA3 -0.209 3.793 3.960 0.069 0.000 0.217 141 G C 1.440 176.365 174.900 0.041 0.000 1.143 141 G CA 0.093 45.204 45.100 0.018 0.000 0.784 141 G HN 0.228 nan 8.290 nan 0.000 0.541 142 R N -0.289 120.234 120.500 0.039 0.000 2.092 142 R HA 0.081 4.463 4.340 0.069 0.000 0.231 142 R C 2.463 178.802 176.300 0.066 0.000 1.119 142 R CA 0.949 57.090 56.100 0.068 0.000 0.970 142 R CB -0.276 30.048 30.300 0.040 0.000 0.864 142 R HN 0.391 nan 8.270 nan 0.000 0.440 143 I N 0.082 120.671 120.570 0.032 0.000 2.286 143 I HA -0.215 3.997 4.170 0.069 0.000 0.245 143 I C 2.125 178.256 176.117 0.025 0.000 1.104 143 I CA 1.185 62.497 61.300 0.020 0.000 1.397 143 I CB -0.082 37.924 38.000 0.010 0.000 1.072 143 I HN 0.084 nan 8.210 nan 0.000 0.417 144 I N 0.068 120.655 120.570 0.028 0.000 2.286 144 I HA 0.009 4.221 4.170 0.069 0.000 0.245 144 I C 1.359 177.504 176.117 0.046 0.000 1.104 144 I CA 0.806 62.123 61.300 0.028 0.000 1.397 144 I CB -0.660 37.351 38.000 0.018 0.000 1.072 144 I HN 0.430 nan 8.210 nan 0.000 0.417 145 G N 1.100 109.943 108.800 0.070 0.000 2.796 145 G HA2 -0.289 3.712 3.960 0.069 0.000 0.571 145 G HA3 -0.289 3.712 3.960 0.069 0.000 0.571 145 G C -0.049 174.903 174.900 0.086 0.000 1.370 145 G CA -0.351 44.817 45.100 0.112 0.000 0.856 145 G HN 0.468 nan 8.290 nan 0.000 0.538 146 R N 0.892 121.453 120.500 0.102 0.000 2.449 146 R HA 0.311 4.693 4.340 0.069 0.000 0.296 146 R C 1.086 177.418 176.300 0.053 0.000 1.047 146 R CA 0.630 56.771 56.100 0.069 0.000 1.018 146 R CB -0.145 30.198 30.300 0.072 0.000 0.962 146 R HN 0.688 nan 8.270 nan 0.000 0.428 147 K N 3.271 123.693 120.400 0.037 0.000 3.012 147 K HA -0.237 4.125 4.320 0.069 0.000 0.259 147 K C 0.615 177.232 176.600 0.028 0.000 0.989 147 K CA 0.845 57.149 56.287 0.028 0.000 0.728 147 K CB -1.710 30.805 32.500 0.025 0.000 1.260 147 K HN 1.159 nan 8.250 nan 0.000 0.480 148 G N 0.129 108.948 108.800 0.031 0.000 2.168 148 G HA2 -0.390 3.611 3.960 0.069 0.000 0.257 148 G HA3 -0.390 3.611 3.960 0.069 0.000 0.257 148 G C 0.904 175.821 174.900 0.029 0.000 0.997 148 G CA 0.880 45.997 45.100 0.028 0.000 0.708 148 G HN 0.540 nan 8.290 nan 0.000 0.520 149 R N -0.621 119.900 120.500 0.036 0.000 2.092 149 R HA -0.008 4.373 4.340 0.069 0.000 0.231 149 R C 2.684 178.999 176.300 0.024 0.000 1.119 149 R CA 1.765 57.881 56.100 0.026 0.000 0.970 149 R CB -0.489 29.832 30.300 0.035 0.000 0.864 149 R HN 0.415 nan 8.270 nan 0.000 0.440 150 T N 0.858 115.441 114.554 0.048 0.000 2.821 150 T HA -0.145 4.247 4.350 0.069 0.000 0.267 150 T C 1.770 176.496 174.700 0.044 0.000 1.046 150 T CA 1.181 63.312 62.100 0.050 0.000 1.139 150 T CB -0.131 68.732 68.868 -0.008 0.000 0.871 150 T HN 0.296 nan 8.240 nan 0.000 0.454 151 R N 0.976 121.497 120.500 0.034 0.000 2.075 151 R HA -0.058 4.323 4.340 0.069 0.000 0.232 151 R C 2.479 178.799 176.300 0.034 0.000 1.126 151 R CA 1.406 57.526 56.100 0.034 0.000 0.963 151 R CB -0.267 30.048 30.300 0.025 0.000 0.858 151 R HN 0.428 nan 8.270 nan 0.000 0.435 152 Q N 0.543 120.357 119.800 0.023 0.000 2.096 152 Q HA -0.167 4.215 4.340 0.069 0.000 0.204 152 Q C 2.143 178.143 176.000 -0.001 0.000 0.982 152 Q CA 1.981 57.792 55.803 0.014 0.000 0.850 152 Q CB -0.087 28.654 28.738 0.004 0.000 0.901 152 Q HN 0.460 nan 8.270 nan 0.000 0.422 153 I N 0.346 120.904 120.570 -0.020 0.000 2.163 153 I HA -0.329 3.883 4.170 0.069 0.000 0.243 153 I C 2.196 178.319 176.117 0.010 0.000 1.085 153 I CA 1.139 62.407 61.300 -0.053 0.000 1.347 153 I CB -0.339 37.568 38.000 -0.156 0.000 1.044 153 I HN 0.275 nan 8.210 nan 0.000 0.408 154 I N 0.622 121.226 120.570 0.056 0.000 2.151 154 I HA -0.324 3.887 4.170 0.069 0.000 0.243 154 I C 2.496 178.649 176.117 0.060 0.000 1.080 154 I CA 1.704 63.049 61.300 0.076 0.000 1.339 154 I CB -0.564 37.484 38.000 0.080 0.000 1.039 154 I HN 0.286 nan 8.210 nan 0.000 0.409 155 E N 0.367 120.598 120.200 0.052 0.000 2.072 155 E HA -0.268 4.124 4.350 0.069 0.000 0.191 155 E C 2.066 178.687 176.600 0.035 0.000 0.985 155 E CA 1.285 57.717 56.400 0.054 0.000 0.801 155 E CB -0.106 29.631 29.700 0.061 0.000 0.750 155 E HN 0.376 nan 8.360 nan 0.000 0.452 156 E N 1.000 121.210 120.200 0.018 0.000 2.051 156 E HA -0.155 4.237 4.350 0.069 0.000 0.192 156 E C 1.935 178.536 176.600 0.001 0.000 0.991 156 E CA 1.418 57.821 56.400 0.004 0.000 0.799 156 E CB -0.036 29.655 29.700 -0.014 0.000 0.748 156 E HN 0.166 nan 8.360 nan 0.000 0.449 157 M N -0.338 119.263 119.600 0.002 0.000 2.236 157 M HA -0.057 4.464 4.480 0.069 0.000 0.266 157 M C 2.246 178.548 176.300 0.002 0.000 1.070 157 M CA 1.430 56.728 55.300 -0.004 0.000 1.137 157 M CB 0.002 32.600 32.600 -0.004 0.000 1.378 157 M HN 0.220 nan 8.290 nan 0.000 0.426 158 S N -1.013 114.702 115.700 0.025 0.000 2.446 158 S HA 0.136 4.647 4.470 0.069 0.000 0.225 158 S C 1.677 176.295 174.600 0.028 0.000 1.016 158 S CA 0.797 59.016 58.200 0.031 0.000 0.943 158 S CB -0.026 63.211 63.200 0.062 0.000 0.786 158 S HN 0.630 nan 8.310 nan 0.000 0.508 159 G N 1.081 109.898 108.800 0.029 0.000 2.205 159 G HA2 -0.141 3.860 3.960 0.069 0.000 0.261 159 G HA3 -0.141 3.860 3.960 0.069 0.000 0.261 159 G C 0.287 175.210 174.900 0.038 0.000 0.980 159 G CA 0.138 45.255 45.100 0.028 0.000 0.632 159 G HN 1.312 nan 8.290 nan 0.000 0.533 160 A N 0.072 122.924 122.820 0.052 0.000 2.322 160 A HA 0.769 5.131 4.320 0.069 0.000 0.269 160 A C 0.702 178.338 177.584 0.086 0.000 1.094 160 A CA 0.814 52.890 52.037 0.066 0.000 0.807 160 A CB 0.688 19.737 19.000 0.082 0.000 1.047 160 A HN 0.974 nan 8.150 nan 0.000 0.487 161 S N -0.365 115.393 115.700 0.096 0.000 2.554 161 S HA 0.558 5.070 4.470 0.069 0.000 0.278 161 S C -0.475 174.342 174.600 0.362 0.000 1.242 161 S CA -0.457 57.855 58.200 0.186 0.000 1.051 161 S CB 1.222 64.471 63.200 0.082 0.000 0.986 161 S HN 0.594 nan 8.310 nan 0.000 0.502 162 V N 2.189 122.324 119.914 0.369 0.000 2.577 162 V HA 0.609 4.771 4.120 0.069 0.000 0.303 162 V C -0.424 175.624 176.094 -0.077 0.000 1.042 162 V CA -0.618 61.808 62.300 0.211 0.000 0.872 162 V CB 1.991 33.875 31.823 0.102 0.000 0.998 162 V HN 0.803 nan 8.190 nan 0.000 0.423 163 S N 4.019 119.470 115.700 -0.415 0.000 2.659 163 S HA 0.687 5.199 4.470 0.069 0.000 0.312 163 S C -0.922 173.518 174.600 -0.267 0.000 1.114 163 S CA -0.439 57.380 58.200 -0.636 0.000 1.063 163 S CB 1.347 63.620 63.200 -1.546 0.000 0.996 163 S HN 0.496 nan 8.310 nan 0.000 0.478 164 V N 6.565 126.403 119.914 -0.128 0.000 2.350 164 V HA 0.523 4.685 4.120 0.069 0.000 0.276 164 V C -0.900 175.215 176.094 0.035 0.000 1.028 164 V CA -0.516 61.761 62.300 -0.039 0.000 0.860 164 V CB 0.471 32.278 31.823 -0.028 0.000 0.990 164 V HN 0.867 nan 8.190 nan 0.000 0.453 165 Y N 3.861 124.096 120.300 -0.109 0.000 2.358 165 Y HA 0.548 5.138 4.550 0.066 0.000 0.324 165 Y C 0.721 176.581 175.900 -0.067 0.000 1.123 165 Y CA 0.459 58.502 58.100 -0.096 0.000 1.067 165 Y CB 1.573 39.959 38.460 -0.124 0.000 1.230 165 Y HN 0.907 nan 8.280 nan 0.000 0.429 166 G N 5.057 113.554 108.800 -0.504 0.000 2.665 166 G HA2 -0.401 3.601 3.960 0.069 0.000 0.326 166 G HA3 -0.401 3.601 3.960 0.069 0.000 0.326 166 G C 0.646 175.461 174.900 -0.143 0.000 1.231 166 G CA 0.993 45.889 45.100 -0.341 0.000 0.992 166 G HN 0.695 nan 8.290 nan 0.000 0.549 167 K N 1.727 122.079 120.400 -0.080 0.000 2.387 167 K HA 0.289 4.651 4.320 0.069 0.000 0.198 167 K C 0.760 177.352 176.600 -0.014 0.000 1.022 167 K CA 0.859 57.121 56.287 -0.041 0.000 1.128 167 K CB 0.394 32.875 32.500 -0.032 0.000 0.853 167 K HN 0.769 nan 8.250 nan 0.000 0.523 168 T N -2.855 111.701 114.554 0.003 0.000 2.901 168 T HA 0.547 4.939 4.350 0.069 0.000 0.293 168 T C -0.349 174.360 174.700 0.014 0.000 1.084 168 T CA -0.849 61.262 62.100 0.019 0.000 1.008 168 T CB 2.062 70.954 68.868 0.041 0.000 1.170 168 T HN -0.226 nan 8.240 nan 0.000 0.509 169 V N 0.786 120.706 119.914 0.011 0.000 2.555 169 V HA 0.853 5.015 4.120 0.069 0.000 0.302 169 V C 0.131 176.238 176.094 0.023 0.000 1.038 169 V CA -0.951 61.350 62.300 0.002 0.000 0.887 169 V CB 1.224 33.052 31.823 0.009 0.000 0.991 169 V HN 1.373 nan 8.190 nan 0.000 0.434 170 A N 5.294 128.121 122.820 0.011 0.000 2.365 170 A HA 0.961 5.323 4.320 0.069 0.000 0.318 170 A C -0.964 176.783 177.584 0.271 0.000 1.091 170 A CA -0.584 51.530 52.037 0.129 0.000 0.763 170 A CB 1.160 20.261 19.000 0.169 0.000 1.248 170 A HN 0.762 nan 8.150 nan 0.000 0.442 171 I N 1.823 122.564 120.570 0.285 0.000 2.545 171 I HA 0.481 4.693 4.170 0.069 0.000 0.292 171 I C -1.035 175.186 176.117 0.175 0.000 1.040 171 I CA -0.400 61.054 61.300 0.257 0.000 1.068 171 I CB 2.118 40.206 38.000 0.147 0.000 1.251 171 I HN 0.481 nan 8.210 nan 0.000 0.424 172 I N 4.131 124.754 120.570 0.088 0.000 2.466 172 I HA 0.809 5.021 4.170 0.069 0.000 0.289 172 I C 0.113 176.235 176.117 0.009 0.000 1.026 172 I CA -0.208 61.066 61.300 -0.043 0.000 1.078 172 I CB 2.041 39.859 38.000 -0.303 0.000 1.249 172 I HN 0.792 nan 8.210 nan 0.000 0.429 173 G N 4.682 113.512 108.800 0.050 0.000 2.466 173 G HA2 0.151 4.153 3.960 0.069 0.000 0.291 173 G HA3 0.151 4.153 3.960 0.069 0.000 0.291 173 G C -1.668 173.308 174.900 0.128 0.000 1.460 173 G CA -0.989 44.153 45.100 0.070 0.000 0.791 173 G HN 0.737 nan 8.290 nan 0.000 0.505 174 N N 0.186 118.955 118.700 0.115 0.000 2.371 174 N HA 0.236 5.018 4.740 0.069 0.000 0.243 174 N C -1.727 173.848 175.510 0.110 0.000 1.287 174 N CA -0.963 52.186 53.050 0.165 0.000 0.911 174 N CB 1.835 40.390 38.487 0.115 0.000 1.142 174 N HN 0.062 nan 8.380 nan 0.000 0.451 175 P HA -0.081 nan 4.420 nan 0.000 0.219 175 P C 1.156 178.450 177.300 -0.011 0.000 1.146 175 P CA 1.041 64.108 63.100 -0.055 0.000 0.808 175 P CB 0.143 31.753 31.700 -0.150 0.000 0.779 176 I N -1.113 119.465 120.570 0.013 0.000 2.235 176 I HA -0.227 3.985 4.170 0.069 0.000 0.241 176 I C 2.496 178.632 176.117 0.031 0.000 1.085 176 I CA 1.311 62.621 61.300 0.017 0.000 1.378 176 I CB -0.640 37.369 38.000 0.015 0.000 1.076 176 I HN -0.095 nan 8.210 nan 0.000 0.415 177 Q N 0.664 120.487 119.800 0.037 0.000 2.077 177 Q HA -0.245 4.136 4.340 0.069 0.000 0.206 177 Q C 2.344 178.379 176.000 0.057 0.000 0.989 177 Q CA 1.904 57.734 55.803 0.045 0.000 0.853 177 Q CB -0.283 28.483 28.738 0.047 0.000 0.907 177 Q HN 0.520 nan 8.270 nan 0.000 0.418 178 I N 0.625 121.230 120.570 0.057 0.000 2.163 178 I HA -0.282 3.929 4.170 0.069 0.000 0.243 178 I C 2.603 178.753 176.117 0.056 0.000 1.085 178 I CA 1.051 62.387 61.300 0.059 0.000 1.347 178 I CB -0.351 37.678 38.000 0.049 0.000 1.044 178 I HN 0.265 nan 8.210 nan 0.000 0.408 179 E N 1.259 121.486 120.200 0.044 0.000 2.085 179 E HA -0.205 4.187 4.350 0.069 0.000 0.194 179 E C 2.212 178.871 176.600 0.098 0.000 0.994 179 E CA 1.491 57.922 56.400 0.051 0.000 0.801 179 E CB -0.150 29.572 29.700 0.036 0.000 0.743 179 E HN 0.502 nan 8.360 nan 0.000 0.453 180 I N 0.535 121.172 120.570 0.112 0.000 2.179 180 I HA -0.274 3.938 4.170 0.069 0.000 0.242 180 I C 2.557 178.793 176.117 0.199 0.000 1.088 180 I CA 1.187 62.593 61.300 0.177 0.000 1.357 180 I CB -0.377 37.673 38.000 0.084 0.000 1.051 180 I HN 0.042 nan 8.210 nan 0.000 0.409 181 A N 0.531 123.427 122.820 0.126 0.000 1.873 181 A HA -0.242 4.119 4.320 0.069 0.000 0.215 181 A C 2.387 180.025 177.584 0.090 0.000 1.186 181 A CA 1.730 53.834 52.037 0.111 0.000 0.616 181 A CB -0.564 18.493 19.000 0.094 0.000 0.823 181 A HN 0.297 nan 8.150 nan 0.000 0.442 182 K N -0.839 119.605 120.400 0.073 0.000 2.034 182 K HA -0.194 4.168 4.320 0.069 0.000 0.214 182 K C 2.105 178.715 176.600 0.017 0.000 1.051 182 K CA 2.166 58.478 56.287 0.043 0.000 0.931 182 K CB -0.462 32.059 32.500 0.034 0.000 0.715 182 K HN 0.496 nan 8.250 nan 0.000 0.446 183 T N 0.752 115.319 114.554 0.022 0.000 2.684 183 T HA -0.181 4.211 4.350 0.069 0.000 0.267 183 T C 1.874 176.473 174.700 -0.168 0.000 1.036 183 T CA 1.482 63.532 62.100 -0.082 0.000 1.148 183 T CB -0.380 68.437 68.868 -0.084 0.000 0.863 183 T HN 0.436 nan 8.240 nan 0.000 0.436 184 A N 1.083 123.882 122.820 -0.035 0.000 1.883 184 A HA -0.055 4.307 4.320 0.069 0.000 0.217 184 A C 2.324 179.891 177.584 -0.027 0.000 1.186 184 A CA 1.371 53.404 52.037 -0.008 0.000 0.624 184 A CB -0.850 18.244 19.000 0.156 0.000 0.822 184 A HN 0.523 nan 8.150 nan 0.000 0.444 185 I N -0.569 120.001 120.570 -0.000 0.000 2.179 185 I HA -0.277 3.935 4.170 0.069 0.000 0.242 185 I C 2.560 178.661 176.117 -0.026 0.000 1.088 185 I CA 1.686 62.984 61.300 -0.003 0.000 1.357 185 I CB -0.440 37.569 38.000 0.014 0.000 1.051 185 I HN 0.445 nan 8.210 nan 0.000 0.409 186 E N 0.875 121.051 120.200 -0.041 0.000 2.038 186 E HA -0.276 4.116 4.350 0.069 0.000 0.195 186 E C 2.179 178.738 176.600 -0.068 0.000 1.000 186 E CA 1.448 57.816 56.400 -0.053 0.000 0.803 186 E CB -0.065 29.599 29.700 -0.061 0.000 0.750 186 E HN 0.400 nan 8.360 nan 0.000 0.448 187 K N 0.515 120.853 120.400 -0.103 0.000 2.059 187 K HA -0.193 4.168 4.320 0.069 0.000 0.212 187 K C 2.210 178.772 176.600 -0.064 0.000 1.050 187 K CA 1.338 57.562 56.287 -0.105 0.000 0.927 187 K CB -0.250 32.154 32.500 -0.159 0.000 0.714 187 K HN 0.091 nan 8.250 nan 0.000 0.447 188 L N 0.240 121.433 121.223 -0.049 0.000 2.083 188 L HA -0.180 4.202 4.340 0.069 0.000 0.209 188 L C 2.549 179.413 176.870 -0.010 0.000 1.083 188 L CA 1.100 55.929 54.840 -0.019 0.000 0.752 188 L CB -0.514 41.537 42.059 -0.014 0.000 0.899 188 L HN 0.241 nan 8.230 nan 0.000 0.433 189 A N -0.439 122.370 122.820 -0.019 0.000 1.933 189 A HA -0.158 4.204 4.320 0.069 0.000 0.218 189 A C 2.219 179.791 177.584 -0.021 0.000 1.175 189 A CA 1.228 53.255 52.037 -0.017 0.000 0.628 189 A CB -0.348 18.641 19.000 -0.019 0.000 0.814 189 A HN 0.220 nan 8.150 nan 0.000 0.444 190 R N -1.001 119.481 120.500 -0.029 0.000 2.323 190 R HA 0.070 4.452 4.340 0.069 0.000 0.198 190 R C 1.245 177.528 176.300 -0.029 0.000 0.988 190 R CA 0.764 56.846 56.100 -0.031 0.000 1.041 190 R CB -0.619 29.658 30.300 -0.038 0.000 0.926 190 R HN 0.862 nan 8.270 nan 0.000 0.476 191 G N 0.302 109.086 108.800 -0.026 0.000 2.157 191 G HA2 -0.255 3.747 3.960 0.069 0.000 0.239 191 G HA3 -0.255 3.747 3.960 0.069 0.000 0.239 191 G C 0.115 174.997 174.900 -0.031 0.000 0.982 191 G CA 0.285 45.369 45.100 -0.027 0.000 0.650 191 G HN 0.275 nan 8.290 nan 0.000 0.527 192 S N 2.361 118.041 115.700 -0.034 0.000 2.575 192 S HA 0.367 4.878 4.470 0.069 0.000 0.295 192 S C -1.368 173.213 174.600 -0.031 0.000 1.267 192 S CA -0.069 58.108 58.200 -0.039 0.000 1.074 192 S CB 0.793 63.959 63.200 -0.055 0.000 0.829 192 S HN 0.384 nan 8.310 nan 0.000 0.497 193 P HA 0.061 nan 4.420 nan 0.000 0.268 193 P C 0.720 177.996 177.300 -0.040 0.000 1.208 193 P CA -0.002 63.067 63.100 -0.052 0.000 0.777 193 P CB 0.333 32.005 31.700 -0.047 0.000 0.875 194 H N 1.067 119.984 119.070 -0.256 0.000 2.352 194 H HA -0.147 4.450 4.556 0.069 0.000 0.299 194 H C 2.105 177.070 175.328 -0.605 0.000 1.097 194 H CA 1.112 56.815 56.048 -0.576 0.000 1.311 194 H CB -0.365 29.097 29.762 -0.500 0.000 1.377 194 H HN 0.615 nan 8.280 nan 0.000 0.504 195 G N 0.440 109.190 108.800 -0.083 0.000 2.440 195 G HA2 -0.338 3.664 3.960 0.069 0.000 0.218 195 G HA3 -0.338 3.664 3.960 0.069 0.000 0.218 195 G C 1.995 176.911 174.900 0.027 0.000 1.154 195 G CA 1.231 46.350 45.100 0.033 0.000 0.767 195 G HN 0.507 nan 8.290 nan 0.000 0.552 196 S N 0.249 115.945 115.700 -0.007 0.000 2.368 196 S HA -0.104 4.408 4.470 0.069 0.000 0.225 196 S C 2.290 176.916 174.600 0.042 0.000 1.030 196 S CA 1.543 59.755 58.200 0.019 0.000 0.999 196 S CB -0.554 62.644 63.200 -0.002 0.000 0.844 196 S HN 0.116 nan 8.310 nan 0.000 0.459 197 V N 0.897 120.784 119.914 -0.045 0.000 2.358 197 V HA -0.124 4.038 4.120 0.069 0.000 0.246 197 V C 2.294 178.489 176.094 0.168 0.000 1.047 197 V CA 1.720 64.023 62.300 0.005 0.000 1.035 197 V CB -1.109 30.635 31.823 -0.132 0.000 0.658 197 V HN 0.586 nan 8.190 nan 0.000 0.452 198 Y N 0.092 120.440 120.300 0.081 0.000 2.242 198 Y HA -0.202 4.389 4.550 0.069 0.000 0.291 198 Y C 2.838 178.771 175.900 0.056 0.000 1.137 198 Y CA 0.999 59.132 58.100 0.054 0.000 1.181 198 Y CB -0.181 38.298 38.460 0.033 0.000 0.989 198 Y HN 0.126 nan 8.280 nan 0.000 0.527 199 R N -0.582 120.048 120.500 0.217 0.000 2.066 199 R HA -0.197 4.184 4.340 0.069 0.000 0.232 199 R C 2.152 178.525 176.300 0.121 0.000 1.131 199 R CA 1.716 57.898 56.100 0.137 0.000 0.955 199 R CB -0.719 29.646 30.300 0.109 0.000 0.851 199 R HN 0.385 nan 8.270 nan 0.000 0.432 200 Y N 1.512 121.843 120.300 0.051 0.000 2.114 200 Y HA -0.271 4.321 4.550 0.069 0.000 0.282 200 Y C 1.773 177.699 175.900 0.044 0.000 1.165 200 Y CA 1.692 59.815 58.100 0.037 0.000 1.148 200 Y CB -0.291 38.183 38.460 0.024 0.000 0.972 200 Y HN -0.025 nan 8.280 nan 0.000 0.504 201 L N -0.037 121.173 121.223 -0.020 0.000 2.093 201 L HA -0.162 4.219 4.340 0.069 0.000 0.208 201 L C 2.584 179.385 176.870 -0.115 0.000 1.085 201 L CA 1.246 56.022 54.840 -0.106 0.000 0.755 201 L CB -0.547 41.573 42.059 0.102 0.000 0.904 201 L HN 0.206 nan 8.230 nan 0.000 0.435 202 E N 0.343 120.517 120.200 -0.043 0.000 2.077 202 E HA -0.207 4.185 4.350 0.069 0.000 0.193 202 E C 2.336 178.889 176.600 -0.080 0.000 0.989 202 E CA 1.134 57.508 56.400 -0.042 0.000 0.800 202 E CB -0.057 29.641 29.700 -0.004 0.000 0.746 202 E HN 0.399 nan 8.360 nan 0.000 0.452 203 R N 0.100 120.533 120.500 -0.112 0.000 2.120 203 R HA -0.041 4.340 4.340 0.069 0.000 0.234 203 R C 1.057 177.258 176.300 -0.165 0.000 1.123 203 R CA 0.710 56.739 56.100 -0.119 0.000 0.975 203 R CB 0.205 30.444 30.300 -0.101 0.000 0.866 203 R HN -0.050 nan 8.270 nan 0.000 0.446 204 R N 0.000 120.341 120.500 -0.265 0.000 2.786 204 R HA 0.000 4.382 4.340 0.069 0.000 0.208 204 R CA 0.000 55.960 56.100 -0.233 0.000 0.921 204 R CB 0.000 30.081 30.300 -0.364 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535