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 1eiz_1_A DATA FIRST_RESID 30 DATA SEQUENCE GLRSRAWFKL DEIQQSDKLF KPGMTVVDLG AAPGGWSQYV VTQIGGKGRI DATA SEQUENCE IACDLLPMDP IVGVDFLQGD FRDELVMKAL LERVGDSKVQ VVMSDMAPNM DATA SEQUENCE SGTPAVDIPR AMYLVELALE MCRDVLAPGG SFVVKVFQGE GFDEYLREIR DATA SEQUENCE SLFTKVKVRK PDSSRARSRE VYIVATGRKP 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 30 G C 0.000 174.893 174.900 -0.011 0.000 0.946 30 G CA 0.000 45.107 45.100 0.011 0.000 0.502 31 L N -0.669 120.537 121.223 -0.029 0.000 2.201 31 L HA 0.167 4.506 4.340 -0.001 0.000 0.212 31 L C 1.222 177.959 176.870 -0.222 0.000 1.105 31 L CA 0.877 55.648 54.840 -0.116 0.000 0.775 31 L CB -0.248 41.726 42.059 -0.142 0.000 0.913 31 L HN 0.271 nan 8.230 nan 0.000 0.440 32 R N -0.752 119.621 120.500 -0.211 0.000 2.836 32 R HA 0.354 4.693 4.340 -0.001 0.000 0.269 32 R C -0.318 175.999 176.300 0.028 0.000 1.010 32 R CA -0.471 55.403 56.100 -0.377 0.000 0.930 32 R CB 1.698 31.235 30.300 -1.272 0.000 1.218 32 R HN -0.035 nan 8.270 nan 0.000 0.473 33 S N -0.049 115.703 115.700 0.087 0.000 2.614 33 S HA 0.178 4.648 4.470 -0.001 0.000 0.265 33 S C 1.171 176.011 174.600 0.401 0.000 1.303 33 S CA -0.551 57.778 58.200 0.216 0.000 1.000 33 S CB 1.723 65.027 63.200 0.174 0.000 0.935 33 S HN 0.711 nan 8.310 nan 0.000 0.551 34 R N 0.792 121.475 120.500 0.304 0.000 2.091 34 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 34 R C 2.307 178.818 176.300 0.351 0.000 1.136 34 R CA 1.603 57.893 56.100 0.316 0.000 0.959 34 R CB -1.151 29.254 30.300 0.175 0.000 0.856 34 R HN 0.861 nan 8.270 nan 0.000 0.437 35 A N 0.292 123.294 122.820 0.303 0.000 1.908 35 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 35 A C 1.939 179.807 177.584 0.473 0.000 1.181 35 A CA 1.434 53.684 52.037 0.355 0.000 0.627 35 A CB -1.150 17.965 19.000 0.191 0.000 0.818 35 A HN 0.750 nan 8.150 nan 0.000 0.445 36 W N -0.373 121.039 121.300 0.187 0.000 2.335 36 W HA -0.221 4.438 4.660 -0.001 0.000 0.311 36 W C 1.747 178.125 176.519 -0.236 0.000 1.213 36 W CA 2.025 59.366 57.345 -0.007 0.000 1.274 36 W CB -0.394 29.026 29.460 -0.068 0.000 1.148 36 W HN 0.302 nan 8.180 nan 0.000 0.498 37 F N 0.977 121.154 119.950 0.378 0.000 2.216 37 F HA -0.168 4.358 4.527 -0.001 0.000 0.300 37 F C 2.328 178.032 175.800 -0.159 0.000 1.085 37 F CA 1.937 60.024 58.000 0.144 0.000 1.326 37 F CB -0.540 38.592 39.000 0.220 0.000 1.027 37 F HN -0.188 nan 8.300 nan 0.000 0.497 38 K N -0.329 120.093 120.400 0.038 0.000 2.057 38 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 38 K C 1.930 178.259 176.600 -0.452 0.000 1.050 38 K CA 1.168 57.368 56.287 -0.145 0.000 0.935 38 K CB -0.489 31.957 32.500 -0.091 0.000 0.715 38 K HN 0.174 nan 8.250 nan 0.000 0.439 39 L N 1.713 122.529 121.223 -0.678 0.000 2.156 39 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 39 L C 1.838 178.035 176.870 -1.122 0.000 1.095 39 L CA 1.766 55.963 54.840 -1.072 0.000 0.770 39 L CB -0.390 40.723 42.059 -1.576 0.000 0.914 39 L HN 0.110 nan 8.230 nan 0.000 0.439 40 D N -0.500 119.057 120.400 -1.405 0.000 2.117 40 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 40 D C 1.942 177.937 176.300 -0.508 0.000 0.987 40 D CA 1.603 54.853 54.000 -1.251 0.000 0.829 40 D CB 0.049 40.173 40.800 -1.126 0.000 0.961 40 D HN 0.510 nan 8.370 nan 0.000 0.460 41 E N -0.391 119.594 120.200 -0.358 0.000 2.110 41 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 41 E C 2.331 178.808 176.600 -0.204 0.000 0.988 41 E CA 0.710 56.996 56.400 -0.190 0.000 0.804 41 E CB -0.034 29.599 29.700 -0.113 0.000 0.745 41 E HN 0.445 nan 8.360 nan 0.000 0.458 42 I N 0.775 121.167 120.570 -0.296 0.000 2.353 42 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 42 I C 2.603 178.603 176.117 -0.195 0.000 1.119 42 I CA 0.807 61.955 61.300 -0.253 0.000 1.417 42 I CB -0.027 37.765 38.000 -0.347 0.000 1.078 42 I HN 0.075 nan 8.210 nan 0.000 0.421 43 Q N 1.186 120.875 119.800 -0.186 0.000 2.124 43 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 43 Q C 2.084 178.056 176.000 -0.046 0.000 0.977 43 Q CA 1.728 57.509 55.803 -0.036 0.000 0.850 43 Q CB -0.122 28.706 28.738 0.149 0.000 0.901 43 Q HN 0.485 nan 8.270 nan 0.000 0.429 44 Q N -0.533 119.225 119.800 -0.070 0.000 2.119 44 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 44 Q C 2.108 178.079 176.000 -0.048 0.000 0.972 44 Q CA 1.642 57.420 55.803 -0.043 0.000 0.847 44 Q CB 0.018 28.733 28.738 -0.037 0.000 0.903 44 Q HN 0.577 nan 8.270 nan 0.000 0.433 45 S N -0.129 115.530 115.700 -0.069 0.000 2.446 45 S HA -0.027 4.443 4.470 -0.001 0.000 0.225 45 S C 1.092 175.652 174.600 -0.067 0.000 1.016 45 S CA 0.744 58.908 58.200 -0.060 0.000 0.943 45 S CB 0.270 63.433 63.200 -0.062 0.000 0.786 45 S HN 0.221 nan 8.310 nan 0.000 0.508 46 D N 0.518 120.864 120.400 -0.090 0.000 2.500 46 D HA 0.139 4.778 4.640 -0.001 0.000 0.218 46 D C -0.504 175.727 176.300 -0.115 0.000 1.140 46 D CA -0.001 53.936 54.000 -0.104 0.000 0.830 46 D CB 0.334 41.054 40.800 -0.133 0.000 1.055 46 D HN 0.096 nan 8.370 nan 0.000 0.512 47 K N 1.415 121.756 120.400 -0.098 0.000 3.689 47 K HA -0.178 4.141 4.320 -0.001 0.000 0.276 47 K C 0.998 177.505 176.600 -0.155 0.000 0.932 47 K CA 0.192 56.428 56.287 -0.086 0.000 0.758 47 K CB -1.790 30.676 32.500 -0.056 0.000 1.500 47 K HN 0.361 nan 8.250 nan 0.000 0.448 48 L N -1.097 119.949 121.223 -0.296 0.000 2.249 48 L HA 0.107 4.446 4.340 -0.001 0.000 0.207 48 L C 0.920 177.435 176.870 -0.591 0.000 1.090 48 L CA 0.794 55.299 54.840 -0.558 0.000 0.802 48 L CB 0.002 41.446 42.059 -1.025 0.000 0.947 48 L HN 0.123 nan 8.230 nan 0.000 0.453 49 F N 0.838 120.760 119.950 -0.046 0.000 2.415 49 F HA 0.420 4.946 4.527 -0.001 0.000 0.348 49 F C 0.323 176.095 175.800 -0.046 0.000 1.119 49 F CA -0.781 57.192 58.000 -0.044 0.000 1.069 49 F CB 1.041 40.005 39.000 -0.059 0.000 1.124 49 F HN -0.239 nan 8.300 nan 0.000 0.472 50 K N 2.743 123.216 120.400 0.122 0.000 2.395 50 K HA 0.497 4.816 4.320 -0.001 0.000 0.247 50 K C -2.866 173.764 176.600 0.049 0.000 0.973 50 K CA -2.453 53.868 56.287 0.056 0.000 0.828 50 K CB 1.563 34.078 32.500 0.025 0.000 1.272 50 K HN 0.155 nan 8.250 nan 0.000 0.439 51 P HA -0.018 nan 4.420 nan 0.000 0.262 51 P C 0.638 177.949 177.300 0.018 0.000 1.182 51 P CA 1.172 64.278 63.100 0.011 0.000 0.761 51 P CB 0.249 31.950 31.700 0.001 0.000 0.795 52 G N 1.883 110.693 108.800 0.016 0.000 2.179 52 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 52 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 52 G C 0.283 175.203 174.900 0.032 0.000 0.977 52 G CA -0.114 44.998 45.100 0.020 0.000 0.641 52 G HN 0.434 nan 8.290 nan 0.000 0.533 53 M N 0.787 120.417 119.600 0.049 0.000 2.198 53 M HA 0.389 4.869 4.480 -0.001 0.000 0.315 53 M C 0.488 176.830 176.300 0.070 0.000 1.134 53 M CA 0.720 56.060 55.300 0.066 0.000 1.171 53 M CB 0.522 33.184 32.600 0.102 0.000 1.413 53 M HN 0.076 nan 8.290 nan 0.000 0.467 54 T N 1.841 116.438 114.554 0.073 0.000 2.758 54 T HA 0.558 4.907 4.350 -0.001 0.000 0.285 54 T C -0.636 174.125 174.700 0.102 0.000 0.981 54 T CA -0.608 61.536 62.100 0.074 0.000 0.965 54 T CB 0.916 69.819 68.868 0.058 0.000 0.927 54 T HN 0.368 nan 8.240 nan 0.000 0.448 55 V N 3.750 123.734 119.914 0.117 0.000 2.680 55 V HA 0.544 4.663 4.120 -0.001 0.000 0.309 55 V C -0.248 175.930 176.094 0.140 0.000 1.052 55 V CA -0.844 61.551 62.300 0.159 0.000 0.908 55 V CB 2.243 34.187 31.823 0.200 0.000 1.001 55 V HN 0.636 nan 8.190 nan 0.000 0.431 56 V N 2.722 122.730 119.914 0.156 0.000 2.398 56 V HA 0.455 4.574 4.120 -0.001 0.000 0.286 56 V C -0.694 175.497 176.094 0.162 0.000 1.026 56 V CA -0.306 62.074 62.300 0.132 0.000 0.868 56 V CB 1.790 33.681 31.823 0.112 0.000 0.982 56 V HN 0.944 nan 8.190 nan 0.000 0.443 57 D N 4.978 125.461 120.400 0.139 0.000 2.453 57 D HA 0.431 5.070 4.640 -0.001 0.000 0.238 57 D C -0.748 175.596 176.300 0.074 0.000 1.088 57 D CA -0.223 53.878 54.000 0.169 0.000 0.854 57 D CB 1.048 41.966 40.800 0.197 0.000 1.076 57 D HN 0.359 nan 8.370 nan 0.000 0.533 58 L N 2.838 124.067 121.223 0.009 0.000 2.295 58 L HA 0.589 4.928 4.340 -0.001 0.000 0.285 58 L C 1.288 178.087 176.870 -0.118 0.000 1.035 58 L CA -0.830 53.911 54.840 -0.166 0.000 0.806 58 L CB 1.776 43.608 42.059 -0.378 0.000 1.214 58 L HN 0.714 nan 8.230 nan 0.000 0.426 59 G N 2.323 111.069 108.800 -0.089 0.000 2.289 59 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.280 59 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.280 59 G C 0.754 175.612 174.900 -0.070 0.000 1.089 59 G CA 0.216 45.278 45.100 -0.064 0.000 0.939 59 G HN 0.898 nan 8.290 nan 0.000 0.499 60 A N -0.728 122.118 122.820 0.044 0.000 2.066 60 A HA 0.636 4.955 4.320 -0.001 0.000 0.218 60 A C 1.954 179.542 177.584 0.007 0.000 1.157 60 A CA 1.898 53.971 52.037 0.059 0.000 0.670 60 A CB -0.078 19.041 19.000 0.200 0.000 0.804 60 A HN 2.283 nan 8.150 nan 0.000 0.453 61 A N 0.789 123.623 122.820 0.023 0.000 2.462 61 A HA 0.460 4.779 4.320 -0.001 0.000 0.243 61 A C -0.635 176.921 177.584 -0.047 0.000 1.076 61 A CA -0.595 51.417 52.037 -0.041 0.000 0.773 61 A CB 0.019 19.018 19.000 -0.002 0.000 1.010 61 A HN 0.310 nan 8.150 nan 0.000 0.493 62 P HA 0.153 nan 4.420 nan 0.000 0.249 62 P C 0.703 177.959 177.300 -0.073 0.000 1.229 62 P CA 1.109 64.170 63.100 -0.065 0.000 0.788 62 P CB 0.509 32.187 31.700 -0.036 0.000 1.072 63 G N -1.019 107.764 108.800 -0.029 0.000 2.234 63 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.153 63 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.153 63 G C 1.049 176.021 174.900 0.120 0.000 1.013 63 G CA -0.080 45.026 45.100 0.010 0.000 0.712 63 G HN 0.429 nan 8.290 nan 0.000 0.491 64 G N 0.234 109.137 108.800 0.173 0.000 2.446 64 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.217 64 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.217 64 G C 1.467 176.651 174.900 0.473 0.000 1.168 64 G CA 1.725 47.039 45.100 0.356 0.000 0.771 64 G HN 0.366 nan 8.290 nan 0.000 0.551 65 W N 1.278 122.614 121.300 0.061 0.000 2.355 65 W HA 0.064 4.724 4.660 -0.001 0.000 0.309 65 W C 3.082 179.583 176.519 -0.030 0.000 1.206 65 W CA 1.084 58.416 57.345 -0.023 0.000 1.284 65 W CB -0.991 28.452 29.460 -0.029 0.000 1.145 65 W HN 0.165 nan 8.180 nan 0.000 0.502 66 S N -0.471 115.371 115.700 0.236 0.000 2.382 66 S HA -0.253 4.217 4.470 -0.001 0.000 0.228 66 S C 1.782 176.422 174.600 0.067 0.000 1.027 66 S CA 1.615 59.879 58.200 0.107 0.000 0.991 66 S CB -0.457 62.805 63.200 0.102 0.000 0.823 66 S HN 0.414 nan 8.310 nan 0.000 0.469 67 Q N -0.277 119.606 119.800 0.138 0.000 2.050 67 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 67 Q C 1.999 178.081 176.000 0.136 0.000 0.980 67 Q CA 1.624 57.517 55.803 0.149 0.000 0.840 67 Q CB -0.335 28.541 28.738 0.229 0.000 0.898 67 Q HN 0.654 nan 8.270 nan 0.000 0.424 68 Y N 0.505 120.823 120.300 0.029 0.000 2.114 68 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 68 Y C 2.092 177.781 175.900 -0.351 0.000 1.143 68 Y CA 1.756 59.689 58.100 -0.278 0.000 1.135 68 Y CB -0.337 37.652 38.460 -0.785 0.000 0.980 68 Y HN -0.025 nan 8.280 nan 0.000 0.499 69 V N -0.928 118.765 119.914 -0.368 0.000 2.490 69 V HA -0.297 3.822 4.120 -0.001 0.000 0.250 69 V C 2.333 178.211 176.094 -0.359 0.000 1.061 69 V CA 1.620 63.580 62.300 -0.568 0.000 1.064 69 V CB -0.804 30.640 31.823 -0.631 0.000 0.670 69 V HN 0.351 nan 8.190 nan 0.000 0.461 70 V N 1.035 120.820 119.914 -0.214 0.000 2.490 70 V HA -0.252 3.867 4.120 -0.001 0.000 0.250 70 V C 2.781 178.775 176.094 -0.167 0.000 1.061 70 V CA 2.458 64.676 62.300 -0.136 0.000 1.064 70 V CB -1.050 30.733 31.823 -0.066 0.000 0.670 70 V HN 0.859 nan 8.190 nan 0.000 0.461 71 T N -2.621 111.785 114.554 -0.246 0.000 2.962 71 T HA -0.174 4.175 4.350 -0.001 0.000 0.270 71 T C 1.677 176.220 174.700 -0.262 0.000 1.088 71 T CA 1.045 63.001 62.100 -0.241 0.000 1.127 71 T CB -0.089 68.608 68.868 -0.285 0.000 0.883 71 T HN 0.451 nan 8.240 nan 0.000 0.493 72 Q N 0.908 120.512 119.800 -0.326 0.000 2.304 72 Q HA 0.304 4.643 4.340 -0.001 0.000 0.204 72 Q C 2.569 178.512 176.000 -0.096 0.000 0.936 72 Q CA 0.981 56.655 55.803 -0.215 0.000 0.878 72 Q CB -0.120 28.485 28.738 -0.222 0.000 0.983 72 Q HN 0.809 nan 8.270 nan 0.000 0.516 73 I N -2.407 118.108 120.570 -0.092 0.000 3.059 73 I HA 0.292 4.462 4.170 -0.001 0.000 0.270 73 I C 0.905 177.003 176.117 -0.032 0.000 1.238 73 I CA 0.720 62.005 61.300 -0.026 0.000 1.478 73 I CB -0.295 37.705 38.000 0.000 0.000 1.097 73 I HN 0.092 nan 8.210 nan 0.000 0.455 74 G N 0.995 109.762 108.800 -0.056 0.000 2.828 74 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.463 74 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.463 74 G C 0.557 175.441 174.900 -0.027 0.000 1.394 74 G CA -0.339 44.736 45.100 -0.041 0.000 0.862 74 G HN 0.524 nan 8.290 nan 0.000 0.540 75 G N -0.701 108.087 108.800 -0.020 0.000 2.509 75 G HA2 0.018 3.978 3.960 -0.001 0.000 0.218 75 G HA3 0.018 3.978 3.960 -0.001 0.000 0.218 75 G C 1.351 176.249 174.900 -0.003 0.000 1.124 75 G CA 1.492 46.585 45.100 -0.011 0.000 0.776 75 G HN 0.768 nan 8.290 nan 0.000 0.547 76 K N 0.121 120.520 120.400 -0.002 0.000 2.374 76 K HA 0.194 4.513 4.320 -0.001 0.000 0.196 76 K C 1.399 178.005 176.600 0.009 0.000 1.023 76 K CA 0.027 56.316 56.287 0.004 0.000 1.103 76 K CB 0.841 33.343 32.500 0.003 0.000 0.848 76 K HN 0.229 nan 8.250 nan 0.000 0.528 77 G N 1.678 110.483 108.800 0.008 0.000 2.531 77 G HA2 0.492 4.452 3.960 -0.001 0.000 0.313 77 G HA3 0.492 4.452 3.960 -0.001 0.000 0.313 77 G C -0.649 174.262 174.900 0.020 0.000 1.238 77 G CA -0.622 44.488 45.100 0.017 0.000 0.994 77 G HN 0.225 nan 8.290 nan 0.000 0.493 78 R N -1.775 118.744 120.500 0.031 0.000 2.716 78 R HA 0.657 4.997 4.340 -0.001 0.000 0.271 78 R C -1.717 174.613 176.300 0.050 0.000 1.028 78 R CA -0.911 55.211 56.100 0.036 0.000 0.883 78 R CB 1.219 31.541 30.300 0.037 0.000 1.250 78 R HN 0.393 nan 8.270 nan 0.000 0.465 79 I N 1.632 122.237 120.570 0.057 0.000 2.608 79 I HA 0.401 4.571 4.170 -0.001 0.000 0.295 79 I C -0.897 175.273 176.117 0.089 0.000 1.049 79 I CA -1.373 59.973 61.300 0.077 0.000 1.063 79 I CB 2.260 40.306 38.000 0.077 0.000 1.248 79 I HN 0.463 nan 8.210 nan 0.000 0.424 80 I N 4.935 125.561 120.570 0.092 0.000 2.354 80 I HA 0.559 4.728 4.170 -0.001 0.000 0.286 80 I C 0.224 176.399 176.117 0.097 0.000 1.007 80 I CA 0.089 61.439 61.300 0.084 0.000 1.167 80 I CB 1.527 39.567 38.000 0.067 0.000 1.320 80 I HN 0.603 nan 8.210 nan 0.000 0.458 81 A N 4.878 127.772 122.820 0.123 0.000 2.354 81 A HA 0.897 5.217 4.320 -0.001 0.000 0.321 81 A C -1.018 176.587 177.584 0.037 0.000 1.125 81 A CA -0.571 51.568 52.037 0.170 0.000 0.799 81 A CB 1.756 20.968 19.000 0.352 0.000 1.293 81 A HN 0.775 nan 8.150 nan 0.000 0.452 82 C N 0.883 120.207 119.300 0.040 0.000 2.985 82 C HA 0.818 5.277 4.460 -0.001 0.000 0.332 82 C C -1.964 173.061 174.990 0.059 0.000 1.164 82 C CA -0.305 58.643 59.018 -0.116 0.000 1.347 82 C CB 1.104 28.809 27.740 -0.058 0.000 1.764 82 C HN 1.010 nan 8.230 nan 0.000 0.489 83 D N 2.788 123.223 120.400 0.059 0.000 2.663 83 D HA 0.252 4.891 4.640 -0.001 0.000 0.233 83 D C 0.331 176.718 176.300 0.145 0.000 1.240 83 D CA -0.454 53.654 54.000 0.181 0.000 0.774 83 D CB 1.830 42.830 40.800 0.333 0.000 1.443 83 D HN 0.589 nan 8.370 nan 0.000 0.441 84 L N 1.003 122.300 121.223 0.123 0.000 2.141 84 L HA 0.055 4.395 4.340 -0.001 0.000 0.209 84 L C 0.965 177.908 176.870 0.123 0.000 1.094 84 L CA 0.966 55.868 54.840 0.103 0.000 0.763 84 L CB -0.075 42.035 42.059 0.085 0.000 0.908 84 L HN 0.194 nan 8.230 nan 0.000 0.437 85 L N 0.128 121.442 121.223 0.152 0.000 2.399 85 L HA 0.333 4.672 4.340 -0.001 0.000 0.265 85 L C -2.083 174.925 176.870 0.230 0.000 1.089 85 L CA -2.016 52.909 54.840 0.142 0.000 0.802 85 L CB 0.575 42.687 42.059 0.087 0.000 1.180 85 L HN -0.197 nan 8.230 nan 0.000 0.454 86 P HA 0.303 nan 4.420 nan 0.000 0.276 86 P C -1.293 175.974 177.300 -0.054 0.000 1.252 86 P CA -0.485 62.715 63.100 0.168 0.000 0.802 86 P CB 1.580 33.344 31.700 0.108 0.000 1.035 87 M N -1.452 117.965 119.600 -0.305 0.000 2.644 87 M HA 0.508 4.988 4.480 -0.001 0.000 0.273 87 M C -1.344 174.762 176.300 -0.323 0.000 1.253 87 M CA -0.923 54.148 55.300 -0.380 0.000 0.852 87 M CB 1.403 33.658 32.600 -0.575 0.000 1.708 87 M HN -0.113 nan 8.290 nan 0.000 0.471 88 D N 3.770 124.047 120.400 -0.205 0.000 2.488 88 D HA 0.249 4.888 4.640 -0.001 0.000 0.238 88 D C -2.127 174.087 176.300 -0.143 0.000 1.138 88 D CA -0.057 53.864 54.000 -0.131 0.000 0.873 88 D CB 0.445 41.193 40.800 -0.088 0.000 1.183 88 D HN 0.403 nan 8.370 nan 0.000 0.458 89 P HA 0.253 nan 4.420 nan 0.000 0.274 89 P C -0.411 176.871 177.300 -0.031 0.000 1.231 89 P CA -0.172 62.903 63.100 -0.042 0.000 0.790 89 P CB 0.910 32.611 31.700 0.003 0.000 0.951 90 I N 1.012 121.577 120.570 -0.009 0.000 2.533 90 I HA 0.175 4.344 4.170 -0.001 0.000 0.290 90 I C 0.012 176.139 176.117 0.017 0.000 1.056 90 I CA -1.394 59.907 61.300 0.000 0.000 1.057 90 I CB 2.425 40.426 38.000 0.002 0.000 1.240 90 I HN -0.002 nan 8.210 nan 0.000 0.423 91 V N 5.591 125.512 119.914 0.011 0.000 2.540 91 V HA 0.231 4.351 4.120 -0.001 0.000 0.297 91 V C 1.224 177.327 176.094 0.016 0.000 1.024 91 V CA 1.593 63.902 62.300 0.014 0.000 1.105 91 V CB 0.406 32.233 31.823 0.007 0.000 0.938 91 V HN 1.185 nan 8.190 nan 0.000 0.482 92 G N 3.894 112.708 108.800 0.025 0.000 2.176 92 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.232 92 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.232 92 G C -0.097 174.827 174.900 0.040 0.000 0.986 92 G CA -0.062 45.053 45.100 0.025 0.000 0.643 92 G HN 0.829 nan 8.290 nan 0.000 0.522 93 V N 1.660 121.607 119.914 0.055 0.000 2.409 93 V HA 0.489 4.608 4.120 -0.001 0.000 0.291 93 V C -0.943 175.221 176.094 0.116 0.000 1.020 93 V CA -1.017 61.336 62.300 0.087 0.000 0.848 93 V CB 1.803 33.682 31.823 0.093 0.000 0.990 93 V HN 0.196 nan 8.190 nan 0.000 0.430 94 D N 4.683 125.152 120.400 0.116 0.000 2.411 94 D HA 0.278 4.918 4.640 -0.001 0.000 0.225 94 D C -0.583 175.808 176.300 0.151 0.000 1.156 94 D CA 0.079 54.146 54.000 0.112 0.000 0.874 94 D CB 1.110 41.952 40.800 0.070 0.000 1.034 94 D HN 0.380 nan 8.370 nan 0.000 0.502 95 F N 3.038 123.008 119.950 0.033 0.000 2.408 95 F HA 0.440 4.967 4.527 -0.000 0.000 0.344 95 F C -1.090 174.732 175.800 0.038 0.000 1.112 95 F CA -1.123 56.898 58.000 0.036 0.000 1.096 95 F CB 0.941 39.960 39.000 0.031 0.000 1.129 95 F HN 0.103 nan 8.300 nan 0.000 0.486 96 L N 6.550 127.225 121.223 -0.913 0.000 2.342 96 L HA 0.393 4.732 4.340 -0.001 0.000 0.276 96 L C -0.769 175.555 176.870 -0.910 0.000 0.997 96 L CA -0.279 54.172 54.840 -0.648 0.000 0.838 96 L CB 1.430 43.317 42.059 -0.287 0.000 1.224 96 L HN 0.721 nan 8.230 nan 0.000 0.416 97 Q N 3.634 123.075 119.800 -0.599 0.000 2.296 97 Q HA 0.625 4.965 4.340 -0.001 0.000 0.262 97 Q C -0.427 175.501 176.000 -0.120 0.000 0.981 97 Q CA 0.264 55.908 55.803 -0.265 0.000 0.905 97 Q CB 0.902 29.679 28.738 0.065 0.000 1.186 97 Q HN 0.980 nan 8.270 nan 0.000 0.399 98 G N 2.651 111.418 108.800 -0.056 0.000 2.338 98 G HA2 0.006 3.966 3.960 -0.001 0.000 0.295 98 G HA3 0.006 3.966 3.960 -0.001 0.000 0.295 98 G C -1.928 173.002 174.900 0.050 0.000 1.461 98 G CA -0.842 44.257 45.100 -0.002 0.000 0.817 98 G HN 0.572 nan 8.290 nan 0.000 0.556 99 D N 0.171 120.608 120.400 0.061 0.000 2.336 99 D HA 0.227 4.866 4.640 -0.001 0.000 0.249 99 D C 0.945 177.316 176.300 0.118 0.000 1.213 99 D CA -0.611 53.444 54.000 0.093 0.000 0.870 99 D CB 0.792 41.631 40.800 0.065 0.000 1.076 99 D HN 0.153 nan 8.370 nan 0.000 0.483 100 F N 4.407 124.364 119.950 0.011 0.000 2.373 100 F HA -0.080 4.447 4.527 0.001 0.000 0.300 100 F C 1.814 177.618 175.800 0.006 0.000 1.080 100 F CA 1.063 59.065 58.000 0.003 0.000 1.417 100 F CB 0.196 39.199 39.000 0.005 0.000 1.070 100 F HN 0.372 nan 8.300 nan 0.000 0.546 101 R N -0.352 120.130 120.500 -0.031 0.000 2.276 101 R HA -0.052 4.287 4.340 -0.001 0.000 0.203 101 R C 0.260 176.510 176.300 -0.082 0.000 1.017 101 R CA 0.522 56.583 56.100 -0.066 0.000 1.010 101 R CB -0.402 29.988 30.300 0.150 0.000 0.900 101 R HN 0.130 nan 8.270 nan 0.000 0.469 102 D N 1.024 121.379 120.400 -0.074 0.000 2.317 102 D HA -0.060 4.580 4.640 -0.001 0.000 0.252 102 D C 1.122 177.361 176.300 -0.102 0.000 1.174 102 D CA 0.037 54.004 54.000 -0.056 0.000 0.866 102 D CB 1.356 42.143 40.800 -0.021 0.000 1.127 102 D HN 0.084 nan 8.370 nan 0.000 0.467 103 E N 4.184 124.333 120.200 -0.085 0.000 2.209 103 E HA -0.161 4.189 4.350 -0.001 0.000 0.196 103 E C 1.907 178.467 176.600 -0.066 0.000 0.993 103 E CA 0.744 57.089 56.400 -0.092 0.000 0.819 103 E CB -0.737 28.926 29.700 -0.061 0.000 0.745 103 E HN 0.728 nan 8.360 nan 0.000 0.477 104 L N 0.026 121.222 121.223 -0.045 0.000 2.141 104 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 104 L C 2.812 179.666 176.870 -0.027 0.000 1.094 104 L CA 1.210 56.032 54.840 -0.029 0.000 0.763 104 L CB -0.340 41.708 42.059 -0.018 0.000 0.908 104 L HN 0.239 nan 8.230 nan 0.000 0.437 105 V N -0.504 119.390 119.914 -0.033 0.000 2.453 105 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 105 V C 2.382 178.472 176.094 -0.007 0.000 1.048 105 V CA 1.581 63.873 62.300 -0.015 0.000 1.049 105 V CB -0.278 31.546 31.823 0.001 0.000 0.672 105 V HN 0.428 nan 8.190 nan 0.000 0.457 106 M N 1.890 121.453 119.600 -0.061 0.000 2.117 106 M HA -0.123 4.356 4.480 -0.001 0.000 0.262 106 M C 2.184 178.480 176.300 -0.008 0.000 1.065 106 M CA 2.741 58.010 55.300 -0.052 0.000 1.114 106 M CB -0.875 31.634 32.600 -0.152 0.000 1.361 106 M HN 0.212 nan 8.290 nan 0.000 0.408 107 K N 0.025 120.412 120.400 -0.022 0.000 2.063 107 K HA 0.114 4.433 4.320 -0.001 0.000 0.208 107 K C 2.216 178.816 176.600 0.001 0.000 1.048 107 K CA 1.962 58.243 56.287 -0.009 0.000 0.928 107 K CB -1.909 30.582 32.500 -0.014 0.000 0.713 107 K HN 0.728 nan 8.250 nan 0.000 0.442 108 A N 0.510 123.331 122.820 0.000 0.000 1.968 108 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 108 A C 2.426 180.016 177.584 0.010 0.000 1.169 108 A CA 1.224 53.261 52.037 0.001 0.000 0.638 108 A CB -0.218 18.777 19.000 -0.009 0.000 0.812 108 A HN 0.426 nan 8.150 nan 0.000 0.446 109 L N -0.639 120.600 121.223 0.027 0.000 2.056 109 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 109 L C 2.436 179.333 176.870 0.045 0.000 1.078 109 L CA 0.965 55.833 54.840 0.046 0.000 0.749 109 L CB -0.481 41.641 42.059 0.105 0.000 0.901 109 L HN 0.370 nan 8.230 nan 0.000 0.433 110 L N -0.510 120.737 121.223 0.040 0.000 2.191 110 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 110 L C 2.359 179.243 176.870 0.023 0.000 1.103 110 L CA 1.130 55.990 54.840 0.032 0.000 0.769 110 L CB -0.465 41.608 42.059 0.023 0.000 0.908 110 L HN 0.319 nan 8.230 nan 0.000 0.438 111 E N -0.106 120.104 120.200 0.018 0.000 2.204 111 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 111 E C 2.239 178.849 176.600 0.017 0.000 0.989 111 E CA 0.655 57.063 56.400 0.014 0.000 0.824 111 E CB 0.086 29.792 29.700 0.009 0.000 0.756 111 E HN 0.451 nan 8.360 nan 0.000 0.477 112 R N -0.032 120.480 120.500 0.021 0.000 2.127 112 R HA 0.006 4.346 4.340 -0.001 0.000 0.217 112 R C 2.281 178.599 176.300 0.030 0.000 1.074 112 R CA 0.365 56.480 56.100 0.025 0.000 0.991 112 R CB 0.127 30.442 30.300 0.025 0.000 0.895 112 R HN -0.008 nan 8.270 nan 0.000 0.450 113 V N 0.371 120.305 119.914 0.034 0.000 2.379 113 V HA -0.034 4.086 4.120 -0.001 0.000 0.245 113 V C 1.632 177.742 176.094 0.028 0.000 1.044 113 V CA 1.624 63.946 62.300 0.036 0.000 1.036 113 V CB -0.874 30.973 31.823 0.041 0.000 0.664 113 V HN 0.687 nan 8.190 nan 0.000 0.453 114 G N 0.628 109.441 108.800 0.023 0.000 2.596 114 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.295 114 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.295 114 G C 0.275 175.184 174.900 0.016 0.000 1.240 114 G CA 0.468 45.578 45.100 0.017 0.000 0.985 114 G HN 0.395 nan 8.290 nan 0.000 0.555 115 D N 1.184 121.592 120.400 0.013 0.000 2.328 115 D HA 0.274 4.914 4.640 -0.001 0.000 0.221 115 D C 1.125 177.433 176.300 0.013 0.000 1.072 115 D CA 0.671 54.677 54.000 0.011 0.000 0.850 115 D CB 0.093 40.897 40.800 0.008 0.000 0.922 115 D HN 0.307 nan 8.370 nan 0.000 0.516 116 S N 1.034 116.745 115.700 0.018 0.000 2.549 116 S HA 0.065 4.535 4.470 -0.001 0.000 0.286 116 S C 0.581 175.195 174.600 0.022 0.000 1.314 116 S CA -0.097 58.116 58.200 0.021 0.000 1.062 116 S CB 1.055 64.271 63.200 0.027 0.000 0.865 116 S HN 0.051 nan 8.310 nan 0.000 0.498 117 K N 2.026 122.438 120.400 0.020 0.000 2.322 117 K HA 0.259 4.578 4.320 -0.001 0.000 0.283 117 K C -0.741 175.878 176.600 0.031 0.000 1.042 117 K CA -0.300 55.999 56.287 0.020 0.000 0.958 117 K CB 0.619 33.128 32.500 0.014 0.000 0.984 117 K HN 0.278 nan 8.250 nan 0.000 0.473 118 V N 4.191 124.126 119.914 0.035 0.000 2.383 118 V HA 0.038 4.157 4.120 -0.001 0.000 0.275 118 V C 0.478 176.606 176.094 0.056 0.000 1.036 118 V CA -0.302 62.030 62.300 0.053 0.000 0.889 118 V CB 1.292 33.150 31.823 0.058 0.000 0.985 118 V HN 0.750 nan 8.190 nan 0.000 0.459 119 Q N 3.272 123.112 119.800 0.068 0.000 2.391 119 Q HA 0.263 4.603 4.340 -0.001 0.000 0.211 119 Q C -0.150 175.895 176.000 0.075 0.000 0.908 119 Q CA 0.587 56.426 55.803 0.060 0.000 0.920 119 Q CB 0.836 29.603 28.738 0.048 0.000 1.056 119 Q HN 0.633 nan 8.270 nan 0.000 0.523 120 V N 0.040 120.021 119.914 0.113 0.000 2.851 120 V HA 0.419 4.538 4.120 -0.001 0.000 0.307 120 V C -1.087 175.130 176.094 0.206 0.000 1.129 120 V CA -0.974 61.408 62.300 0.138 0.000 0.932 120 V CB 2.400 34.287 31.823 0.107 0.000 1.024 120 V HN -0.265 nan 8.190 nan 0.000 0.426 121 V N 5.831 125.901 119.914 0.259 0.000 2.417 121 V HA 0.614 4.733 4.120 -0.001 0.000 0.291 121 V C -0.086 176.270 176.094 0.437 0.000 1.024 121 V CA -0.400 62.086 62.300 0.309 0.000 0.861 121 V CB 1.615 33.591 31.823 0.255 0.000 0.985 121 V HN 0.937 nan 8.190 nan 0.000 0.436 122 M N 3.273 123.106 119.600 0.388 0.000 2.321 122 M HA 0.801 5.281 4.480 -0.001 0.000 0.315 122 M C -0.786 175.776 176.300 0.435 0.000 1.052 122 M CA -0.280 55.282 55.300 0.437 0.000 0.936 122 M CB 2.107 34.995 32.600 0.480 0.000 1.639 122 M HN 0.467 nan 8.290 nan 0.000 0.433 123 S N 1.135 117.077 115.700 0.404 0.000 2.594 123 S HA 0.401 4.870 4.470 -0.001 0.000 0.296 123 S C -1.017 173.625 174.600 0.070 0.000 1.124 123 S CA -0.364 57.947 58.200 0.185 0.000 1.011 123 S CB 1.556 64.850 63.200 0.156 0.000 1.016 123 S HN 0.880 nan 8.310 nan 0.000 0.485 124 D N 3.842 124.087 120.400 -0.259 0.000 2.571 124 D HA 0.302 4.941 4.640 -0.001 0.000 0.239 124 D C 0.078 176.230 176.300 -0.247 0.000 1.267 124 D CA -0.089 53.630 54.000 -0.467 0.000 0.823 124 D CB 0.174 40.220 40.800 -1.256 0.000 1.056 124 D HN 0.592 nan 8.370 nan 0.000 0.494 125 M N 1.063 120.582 119.600 -0.135 0.000 2.248 125 M HA 0.347 4.826 4.480 -0.001 0.000 0.345 125 M C -0.029 176.271 176.300 -0.000 0.000 1.243 125 M CA 0.275 55.539 55.300 -0.059 0.000 1.090 125 M CB 1.148 33.733 32.600 -0.027 0.000 1.683 125 M HN 0.071 nan 8.290 nan 0.000 0.450 126 A N 5.169 128.016 122.820 0.046 0.000 2.520 126 A HA 0.862 5.182 4.320 -0.001 0.000 0.298 126 A C -2.679 174.960 177.584 0.093 0.000 1.051 126 A CA -1.130 50.988 52.037 0.136 0.000 0.690 126 A CB 1.176 20.292 19.000 0.194 0.000 1.281 126 A HN 0.598 nan 8.150 nan 0.000 0.402 127 P HA 0.278 nan 4.420 nan 0.000 0.279 127 P C -0.902 176.412 177.300 0.023 0.000 1.276 127 P CA -0.576 62.555 63.100 0.052 0.000 0.801 127 P CB 0.519 32.245 31.700 0.043 0.000 1.127 128 N N 0.954 119.663 118.700 0.016 0.000 2.513 128 N HA 0.091 4.831 4.740 -0.001 0.000 0.268 128 N C 0.034 175.530 175.510 -0.024 0.000 1.180 128 N CA 0.011 53.062 53.050 0.002 0.000 0.948 128 N CB 0.064 38.555 38.487 0.006 0.000 1.083 128 N HN 0.315 nan 8.380 nan 0.000 0.455 129 M N 1.334 120.910 119.600 -0.041 0.000 2.209 129 M HA 0.121 4.601 4.480 -0.001 0.000 0.355 129 M C 1.231 177.498 176.300 -0.056 0.000 1.171 129 M CA -0.502 54.754 55.300 -0.074 0.000 1.069 129 M CB 1.213 33.751 32.600 -0.103 0.000 1.622 129 M HN 0.789 nan 8.290 nan 0.000 0.459 130 S N 0.900 116.564 115.700 -0.060 0.000 2.478 130 S HA 0.212 4.681 4.470 -0.001 0.000 0.222 130 S C 1.298 175.869 174.600 -0.048 0.000 1.008 130 S CA 0.651 58.824 58.200 -0.045 0.000 0.928 130 S CB 0.061 63.236 63.200 -0.041 0.000 0.781 130 S HN 1.078 nan 8.310 nan 0.000 0.518 131 G N 0.144 108.904 108.800 -0.066 0.000 2.195 131 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.224 131 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.224 131 G C 0.131 174.994 174.900 -0.062 0.000 0.990 131 G CA 0.082 45.145 45.100 -0.063 0.000 0.639 131 G HN 0.609 nan 8.290 nan 0.000 0.514 132 T N 2.586 117.103 114.554 -0.061 0.000 2.801 132 T HA 0.504 4.854 4.350 -0.001 0.000 0.306 132 T C -0.940 173.721 174.700 -0.065 0.000 1.020 132 T CA -0.764 61.304 62.100 -0.053 0.000 0.948 132 T CB 2.212 71.056 68.868 -0.040 0.000 0.962 132 T HN -0.031 nan 8.240 nan 0.000 0.465 133 P HA -0.190 nan 4.420 nan 0.000 0.216 133 P C 1.426 178.695 177.300 -0.052 0.000 1.157 133 P CA 0.952 64.009 63.100 -0.072 0.000 0.880 133 P CB 0.138 31.806 31.700 -0.053 0.000 0.791 134 A N -1.555 121.244 122.820 -0.035 0.000 2.225 134 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 134 A C 2.069 179.637 177.584 -0.026 0.000 1.164 134 A CA 1.393 53.416 52.037 -0.023 0.000 0.710 134 A CB -1.124 17.866 19.000 -0.016 0.000 0.780 134 A HN 0.112 nan 8.150 nan 0.000 0.473 135 V N -1.006 118.886 119.914 -0.038 0.000 2.911 135 V HA -0.026 4.093 4.120 -0.001 0.000 0.237 135 V C 1.765 177.831 176.094 -0.048 0.000 1.156 135 V CA 1.173 63.450 62.300 -0.037 0.000 1.180 135 V CB -0.218 31.583 31.823 -0.037 0.000 0.932 135 V HN 0.376 nan 8.190 nan 0.000 0.483 136 D N 0.631 120.985 120.400 -0.075 0.000 2.144 136 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 136 D C 2.124 178.358 176.300 -0.110 0.000 0.978 136 D CA 1.121 55.053 54.000 -0.114 0.000 0.833 136 D CB -0.038 40.650 40.800 -0.186 0.000 0.961 136 D HN 0.217 nan 8.370 nan 0.000 0.470 137 I N 1.081 121.598 120.570 -0.087 0.000 2.179 137 I HA -0.160 4.010 4.170 -0.001 0.000 0.242 137 I C -0.597 175.527 176.117 0.012 0.000 1.088 137 I CA 1.194 62.474 61.300 -0.035 0.000 1.357 137 I CB -2.164 35.831 38.000 -0.009 0.000 1.051 137 I HN -0.030 nan 8.210 nan 0.000 0.409 138 P HA -0.104 nan 4.420 nan 0.000 0.216 138 P C 1.799 179.131 177.300 0.053 0.000 1.153 138 P CA 1.476 64.594 63.100 0.030 0.000 0.848 138 P CB -0.102 31.603 31.700 0.007 0.000 0.787 139 R N -0.417 120.101 120.500 0.031 0.000 2.083 139 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 139 R C 2.278 178.643 176.300 0.109 0.000 1.137 139 R CA 1.774 57.910 56.100 0.060 0.000 0.951 139 R CB -1.153 29.160 30.300 0.022 0.000 0.851 139 R HN 0.148 nan 8.270 nan 0.000 0.434 140 A N 0.774 123.638 122.820 0.074 0.000 1.898 140 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 140 A C 2.127 179.764 177.584 0.089 0.000 1.181 140 A CA 1.125 53.231 52.037 0.115 0.000 0.620 140 A CB -0.268 18.843 19.000 0.185 0.000 0.819 140 A HN 0.117 nan 8.150 nan 0.000 0.442 141 M N -1.798 117.843 119.600 0.067 0.000 2.213 141 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 141 M C 2.099 178.430 176.300 0.051 0.000 1.062 141 M CA 1.288 56.587 55.300 -0.003 0.000 1.105 141 M CB -1.233 31.379 32.600 0.020 0.000 1.385 141 M HN 0.642 nan 8.290 nan 0.000 0.417 142 Y N 1.295 121.596 120.300 0.002 0.000 2.181 142 Y HA -0.179 4.371 4.550 -0.001 0.000 0.288 142 Y C 2.067 178.005 175.900 0.063 0.000 1.146 142 Y CA 1.558 59.675 58.100 0.029 0.000 1.164 142 Y CB -0.536 37.943 38.460 0.031 0.000 0.982 142 Y HN 0.120 nan 8.280 nan 0.000 0.515 143 L N -0.527 120.720 121.223 0.040 0.000 2.046 143 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 143 L C 2.518 179.404 176.870 0.028 0.000 1.077 143 L CA 1.428 56.276 54.840 0.014 0.000 0.747 143 L CB -0.980 41.138 42.059 0.099 0.000 0.896 143 L HN 0.278 nan 8.230 nan 0.000 0.432 144 V N -3.712 116.186 119.914 -0.027 0.000 2.667 144 V HA -0.093 4.026 4.120 -0.001 0.000 0.252 144 V C 2.233 178.397 176.094 0.116 0.000 1.065 144 V CA 1.122 63.416 62.300 -0.011 0.000 1.083 144 V CB -0.494 31.143 31.823 -0.311 0.000 0.692 144 V HN 0.344 nan 8.190 nan 0.000 0.468 145 E N 0.931 121.141 120.200 0.016 0.000 2.106 145 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 145 E C 2.242 178.899 176.600 0.095 0.000 0.984 145 E CA 1.521 58.011 56.400 0.150 0.000 0.806 145 E CB -0.263 29.490 29.700 0.088 0.000 0.750 145 E HN 0.622 nan 8.360 nan 0.000 0.458 146 L N 0.495 121.697 121.223 -0.035 0.000 2.083 146 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 146 L C 2.542 179.587 176.870 0.292 0.000 1.083 146 L CA 1.042 55.889 54.840 0.012 0.000 0.752 146 L CB -0.496 41.493 42.059 -0.117 0.000 0.899 146 L HN 0.061 nan 8.230 nan 0.000 0.433 147 A N -0.094 122.937 122.820 0.352 0.000 1.902 147 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 147 A C 2.184 179.845 177.584 0.129 0.000 1.181 147 A CA 1.530 53.762 52.037 0.325 0.000 0.623 147 A CB -0.599 18.653 19.000 0.420 0.000 0.818 147 A HN 0.319 nan 8.150 nan 0.000 0.443 148 L N -0.173 121.160 121.223 0.183 0.000 2.093 148 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 148 L C 2.191 179.035 176.870 -0.043 0.000 1.085 148 L CA 2.595 57.413 54.840 -0.037 0.000 0.755 148 L CB -0.587 41.595 42.059 0.204 0.000 0.904 148 L HN 0.475 nan 8.230 nan 0.000 0.435 149 E N -0.525 119.700 120.200 0.041 0.000 2.106 149 E HA -0.284 4.065 4.350 -0.001 0.000 0.192 149 E C 2.255 178.856 176.600 0.003 0.000 0.984 149 E CA 1.843 58.251 56.400 0.014 0.000 0.806 149 E CB -0.389 29.320 29.700 0.014 0.000 0.750 149 E HN 0.541 nan 8.360 nan 0.000 0.458 150 M N -0.716 118.916 119.600 0.053 0.000 2.159 150 M HA -0.160 4.320 4.480 -0.001 0.000 0.263 150 M C 1.940 178.231 176.300 -0.015 0.000 1.063 150 M CA 1.424 56.768 55.300 0.074 0.000 1.110 150 M CB -0.175 32.565 32.600 0.233 0.000 1.374 150 M HN 0.278 nan 8.290 nan 0.000 0.411 151 C N 0.499 119.727 119.300 -0.121 0.000 2.413 151 C HA -0.128 4.332 4.460 -0.001 0.000 0.276 151 C C 2.624 177.543 174.990 -0.118 0.000 1.236 151 C CA 1.069 59.984 59.018 -0.171 0.000 1.735 151 C CB -1.204 26.322 27.740 -0.358 0.000 2.031 151 C HN 0.568 nan 8.230 nan 0.000 0.474 152 R N 0.697 121.133 120.500 -0.108 0.000 2.103 152 R HA -0.144 4.195 4.340 -0.001 0.000 0.242 152 R C 1.591 177.850 176.300 -0.069 0.000 1.142 152 R CA 1.791 57.834 56.100 -0.096 0.000 0.960 152 R CB -0.389 29.871 30.300 -0.068 0.000 0.858 152 R HN 0.606 nan 8.270 nan 0.000 0.439 153 D N -0.575 119.799 120.400 -0.043 0.000 2.183 153 D HA -0.083 4.556 4.640 -0.001 0.000 0.205 153 D C 1.824 178.113 176.300 -0.019 0.000 0.962 153 D CA 1.282 55.266 54.000 -0.026 0.000 0.849 153 D CB 0.223 41.017 40.800 -0.011 0.000 0.978 153 D HN 0.260 nan 8.370 nan 0.000 0.488 154 V N -1.412 118.495 119.914 -0.012 0.000 3.612 154 V HA 0.256 4.375 4.120 -0.001 0.000 0.268 154 V C 0.493 176.586 176.094 -0.001 0.000 1.365 154 V CA -0.393 61.909 62.300 0.002 0.000 1.044 154 V CB 0.037 31.876 31.823 0.028 0.000 0.820 154 V HN -0.071 nan 8.190 nan 0.000 0.444 155 L N 3.285 124.497 121.223 -0.018 0.000 2.410 155 L HA 0.701 5.041 4.340 -0.001 0.000 0.273 155 L C 0.839 177.691 176.870 -0.031 0.000 1.144 155 L CA 0.488 55.324 54.840 -0.007 0.000 0.863 155 L CB 0.347 42.404 42.059 -0.003 0.000 1.140 155 L HN 0.415 nan 8.230 nan 0.000 0.463 156 A N 6.818 129.632 122.820 -0.010 0.000 2.406 156 A HA 0.505 4.824 4.320 -0.001 0.000 0.243 156 A C -2.290 175.267 177.584 -0.045 0.000 1.082 156 A CA -1.091 50.932 52.037 -0.023 0.000 0.786 156 A CB -0.683 18.314 19.000 -0.004 0.000 1.029 156 A HN 0.709 nan 8.150 nan 0.000 0.495 157 P HA 0.271 nan 4.420 nan 0.000 0.266 157 P C 0.990 178.262 177.300 -0.046 0.000 1.195 157 P CA 1.861 64.916 63.100 -0.074 0.000 0.768 157 P CB 0.669 32.333 31.700 -0.061 0.000 0.838 158 G N 1.554 110.325 108.800 -0.049 0.000 2.199 158 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.254 158 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.254 158 G C 0.674 175.588 174.900 0.023 0.000 0.982 158 G CA -0.079 45.014 45.100 -0.011 0.000 0.632 158 G HN 0.883 nan 8.290 nan 0.000 0.529 159 G N -0.405 108.414 108.800 0.032 0.000 2.621 159 G HA2 0.597 4.556 3.960 -0.001 0.000 0.271 159 G HA3 0.597 4.556 3.960 -0.001 0.000 0.271 159 G C 0.121 175.142 174.900 0.202 0.000 1.236 159 G CA 0.771 45.921 45.100 0.083 0.000 0.958 159 G HN 0.960 nan 8.290 nan 0.000 0.512 160 S N -1.399 114.408 115.700 0.180 0.000 2.638 160 S HA 0.702 5.171 4.470 -0.001 0.000 0.302 160 S C -1.561 173.186 174.600 0.246 0.000 1.096 160 S CA -0.365 57.943 58.200 0.180 0.000 0.953 160 S CB 1.853 65.032 63.200 -0.036 0.000 1.107 160 S HN 0.540 nan 8.310 nan 0.000 0.503 161 F N 1.756 121.624 119.950 -0.137 0.000 2.561 161 F HA 0.659 5.186 4.527 -0.001 0.000 0.313 161 F C -1.589 174.114 175.800 -0.162 0.000 1.126 161 F CA -1.144 56.777 58.000 -0.132 0.000 0.918 161 F CB 1.072 39.918 39.000 -0.257 0.000 1.199 161 F HN 0.324 nan 8.300 nan 0.000 0.444 162 V N 6.507 126.298 119.914 -0.205 0.000 2.487 162 V HA 0.793 4.913 4.120 -0.001 0.000 0.298 162 V C -1.016 174.857 176.094 -0.368 0.000 1.028 162 V CA -0.981 61.158 62.300 -0.268 0.000 0.860 162 V CB 1.336 33.098 31.823 -0.101 0.000 0.991 162 V HN 0.712 nan 8.190 nan 0.000 0.427 163 V N 4.145 123.829 119.914 -0.383 0.000 2.808 163 V HA 0.523 4.643 4.120 -0.001 0.000 0.308 163 V C -0.458 175.557 176.094 -0.131 0.000 1.099 163 V CA -0.748 61.374 62.300 -0.296 0.000 0.920 163 V CB 1.989 33.380 31.823 -0.721 0.000 1.014 163 V HN 0.949 nan 8.190 nan 0.000 0.425 164 K N 4.945 125.248 120.400 -0.161 0.000 2.349 164 K HA 0.609 4.928 4.320 -0.001 0.000 0.288 164 K C -1.328 174.986 176.600 -0.477 0.000 1.058 164 K CA -0.144 55.770 56.287 -0.621 0.000 0.953 164 K CB 1.076 33.263 32.500 -0.523 0.000 0.997 164 K HN 0.601 nan 8.250 nan 0.000 0.477 165 V N 5.203 124.805 119.914 -0.519 0.000 2.876 165 V HA 0.463 4.582 4.120 -0.001 0.000 0.312 165 V C -0.789 175.050 176.094 -0.424 0.000 1.085 165 V CA -0.947 61.181 62.300 -0.286 0.000 0.945 165 V CB 1.635 33.493 31.823 0.058 0.000 1.017 165 V HN 0.591 nan 8.190 nan 0.000 0.428 166 F N 0.857 120.789 119.950 -0.031 0.000 2.425 166 F HA 0.502 5.028 4.527 -0.001 0.000 0.331 166 F C 0.784 176.540 175.800 -0.075 0.000 1.085 166 F CA -0.464 57.496 58.000 -0.067 0.000 1.028 166 F CB 1.253 40.217 39.000 -0.060 0.000 1.177 166 F HN 0.440 nan 8.300 nan 0.000 0.487 167 Q N 1.156 120.945 119.800 -0.019 0.000 2.432 167 Q HA 0.461 4.801 4.340 -0.001 0.000 0.264 167 Q C 0.568 176.544 176.000 -0.041 0.000 1.035 167 Q CA 0.769 56.430 55.803 -0.237 0.000 0.908 167 Q CB 0.810 29.403 28.738 -0.242 0.000 1.280 167 Q HN 0.963 nan 8.270 nan 0.000 0.455 168 G N 1.017 109.797 108.800 -0.034 0.000 2.337 168 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.197 168 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.197 168 G C -1.044 173.926 174.900 0.117 0.000 1.238 168 G CA -0.548 44.578 45.100 0.043 0.000 1.119 168 G HN 0.710 nan 8.290 nan 0.000 0.514 169 E N 1.014 121.268 120.200 0.089 0.000 2.502 169 E HA 0.340 4.690 4.350 -0.001 0.000 0.261 169 E C 1.541 178.220 176.600 0.132 0.000 0.974 169 E CA 1.485 57.943 56.400 0.097 0.000 0.936 169 E CB -0.189 29.547 29.700 0.060 0.000 0.926 169 E HN 2.391 nan 8.360 nan 0.000 0.459 170 G N 4.112 112.995 108.800 0.138 0.000 2.267 170 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.257 170 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.257 170 G C 0.488 175.509 174.900 0.202 0.000 0.998 170 G CA 0.403 45.590 45.100 0.145 0.000 0.620 170 G HN 0.663 nan 8.290 nan 0.000 0.529 171 F N 1.872 121.877 119.950 0.093 0.000 2.075 171 F HA -0.002 4.524 4.527 -0.001 0.000 0.297 171 F C 2.231 178.109 175.800 0.130 0.000 1.113 171 F CA 2.435 60.505 58.000 0.116 0.000 1.218 171 F CB -0.246 38.801 39.000 0.078 0.000 0.984 171 F HN 0.253 nan 8.300 nan 0.000 0.472 172 D N 0.066 120.543 120.400 0.128 0.000 2.104 172 D HA -0.274 4.365 4.640 -0.001 0.000 0.194 172 D C 2.108 178.387 176.300 -0.035 0.000 0.994 172 D CA 1.738 55.740 54.000 0.004 0.000 0.830 172 D CB -0.299 40.562 40.800 0.101 0.000 0.959 172 D HN 0.586 nan 8.370 nan 0.000 0.452 173 E N -1.221 119.004 120.200 0.043 0.000 2.072 173 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 173 E C 2.147 178.789 176.600 0.070 0.000 0.985 173 E CA 0.596 57.030 56.400 0.056 0.000 0.801 173 E CB -0.208 29.546 29.700 0.089 0.000 0.750 173 E HN 0.333 nan 8.360 nan 0.000 0.452 174 Y N 0.670 120.933 120.300 -0.061 0.000 2.200 174 Y HA -0.184 4.366 4.550 -0.001 0.000 0.290 174 Y C 2.012 177.841 175.900 -0.118 0.000 1.137 174 Y CA 1.283 59.350 58.100 -0.055 0.000 1.163 174 Y CB -0.278 38.163 38.460 -0.032 0.000 0.988 174 Y HN 0.145 nan 8.280 nan 0.000 0.518 175 L N 0.672 121.738 121.223 -0.261 0.000 2.046 175 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 175 L C 2.353 179.095 176.870 -0.214 0.000 1.077 175 L CA 1.697 56.326 54.840 -0.353 0.000 0.747 175 L CB -0.672 41.086 42.059 -0.502 0.000 0.896 175 L HN 0.097 nan 8.230 nan 0.000 0.432 176 R N -0.413 120.003 120.500 -0.140 0.000 2.091 176 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 176 R C 2.124 178.385 176.300 -0.065 0.000 1.136 176 R CA 1.844 57.899 56.100 -0.075 0.000 0.959 176 R CB -0.362 29.917 30.300 -0.035 0.000 0.856 176 R HN 0.549 nan 8.270 nan 0.000 0.437 177 E N 0.462 120.612 120.200 -0.082 0.000 2.077 177 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 177 E C 2.037 178.597 176.600 -0.066 0.000 0.989 177 E CA 1.123 57.485 56.400 -0.063 0.000 0.800 177 E CB -0.112 29.559 29.700 -0.048 0.000 0.746 177 E HN 0.329 nan 8.360 nan 0.000 0.452 178 I N 0.833 121.307 120.570 -0.161 0.000 2.226 178 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 178 I C 2.447 178.628 176.117 0.106 0.000 1.100 178 I CA 1.096 62.377 61.300 -0.031 0.000 1.374 178 I CB -0.224 37.643 38.000 -0.222 0.000 1.057 178 I HN 0.024 nan 8.210 nan 0.000 0.413 179 R N 0.550 121.052 120.500 0.003 0.000 2.152 179 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 179 R C 2.447 178.779 176.300 0.054 0.000 1.117 179 R CA 1.663 57.785 56.100 0.037 0.000 0.981 179 R CB -0.337 29.957 30.300 -0.010 0.000 0.870 179 R HN 0.470 nan 8.270 nan 0.000 0.451 180 S N 0.220 115.938 115.700 0.030 0.000 2.489 180 S HA -0.057 4.413 4.470 -0.001 0.000 0.228 180 S C 1.706 176.302 174.600 -0.008 0.000 0.995 180 S CA 0.488 58.693 58.200 0.008 0.000 0.934 180 S CB 0.106 63.302 63.200 -0.007 0.000 0.771 180 S HN 0.227 nan 8.310 nan 0.000 0.522 181 L N -0.568 120.669 121.223 0.025 0.000 2.590 181 L HA 0.584 4.924 4.340 -0.001 0.000 0.227 181 L C -0.848 175.800 176.870 -0.370 0.000 1.099 181 L CA 0.232 54.982 54.840 -0.150 0.000 0.872 181 L CB 0.005 41.965 42.059 -0.165 0.000 1.088 181 L HN 0.230 nan 8.230 nan 0.000 0.479 182 F N -2.063 117.865 119.950 -0.037 0.000 2.603 182 F HA 0.405 4.931 4.527 -0.001 0.000 0.317 182 F C 1.613 177.398 175.800 -0.025 0.000 1.066 182 F CA -0.617 57.368 58.000 -0.025 0.000 0.941 182 F CB 1.205 40.200 39.000 -0.009 0.000 1.291 182 F HN -0.431 nan 8.300 nan 0.000 0.472 183 T N -0.748 113.907 114.554 0.168 0.000 2.770 183 T HA -0.062 4.287 4.350 -0.001 0.000 0.263 183 T C 0.414 175.159 174.700 0.074 0.000 1.039 183 T CA 1.031 63.181 62.100 0.084 0.000 1.142 183 T CB -0.044 68.855 68.868 0.052 0.000 0.868 183 T HN 0.302 nan 8.240 nan 0.000 0.435 184 K N 1.089 121.541 120.400 0.086 0.000 2.397 184 K HA 0.564 4.883 4.320 -0.001 0.000 0.253 184 K C -2.009 174.597 176.600 0.009 0.000 0.932 184 K CA -0.503 55.806 56.287 0.035 0.000 0.795 184 K CB 1.995 34.504 32.500 0.016 0.000 1.159 184 K HN -0.107 nan 8.250 nan 0.000 0.424 185 V N 4.317 124.221 119.914 -0.017 0.000 2.577 185 V HA 0.461 4.580 4.120 -0.001 0.000 0.303 185 V C -0.882 175.183 176.094 -0.049 0.000 1.042 185 V CA -0.986 61.277 62.300 -0.062 0.000 0.872 185 V CB 1.796 33.576 31.823 -0.072 0.000 0.998 185 V HN 0.695 nan 8.190 nan 0.000 0.423 186 K N 2.789 123.154 120.400 -0.059 0.000 2.318 186 K HA 0.727 5.046 4.320 -0.001 0.000 0.249 186 K C -1.167 175.425 176.600 -0.013 0.000 0.942 186 K CA -0.762 55.508 56.287 -0.029 0.000 0.808 186 K CB 2.808 35.289 32.500 -0.032 0.000 1.189 186 K HN 0.389 nan 8.250 nan 0.000 0.428 187 V N 4.043 123.975 119.914 0.029 0.000 2.347 187 V HA 0.390 4.509 4.120 -0.001 0.000 0.280 187 V C -0.076 176.054 176.094 0.061 0.000 1.021 187 V CA -0.868 61.478 62.300 0.076 0.000 0.847 187 V CB 1.103 33.023 31.823 0.163 0.000 0.990 187 V HN 0.467 nan 8.190 nan 0.000 0.444 188 R N 3.411 123.953 120.500 0.069 0.000 2.532 188 R HA 0.603 4.942 4.340 -0.001 0.000 0.295 188 R C -0.490 175.872 176.300 0.104 0.000 0.968 188 R CA -1.157 54.982 56.100 0.065 0.000 0.916 188 R CB 1.667 31.992 30.300 0.041 0.000 1.124 188 R HN 0.509 nan 8.270 nan 0.000 0.463 189 K N 2.636 123.079 120.400 0.072 0.000 2.592 189 K HA 0.376 4.695 4.320 -0.001 0.000 0.212 189 K C -2.575 174.062 176.600 0.063 0.000 1.013 189 K CA -1.997 54.338 56.287 0.081 0.000 1.034 189 K CB 0.677 33.200 32.500 0.039 0.000 1.292 189 K HN 0.211 nan 8.250 nan 0.000 0.521 190 P HA 0.012 nan 4.420 nan 0.000 0.265 190 P C -0.025 177.293 177.300 0.030 0.000 1.187 190 P CA -0.003 63.108 63.100 0.018 0.000 0.766 190 P CB 0.732 32.416 31.700 -0.026 0.000 0.820 191 D N 0.633 121.041 120.400 0.014 0.000 2.182 191 D HA -0.111 4.529 4.640 -0.001 0.000 0.201 191 D C 1.356 177.666 176.300 0.017 0.000 0.986 191 D CA 1.477 55.485 54.000 0.013 0.000 0.847 191 D CB -0.251 40.552 40.800 0.004 0.000 0.942 191 D HN 0.267 nan 8.370 nan 0.000 0.467 192 S N -0.229 115.488 115.700 0.029 0.000 2.561 192 S HA -0.027 4.442 4.470 -0.001 0.000 0.225 192 S C 1.002 175.643 174.600 0.068 0.000 0.977 192 S CA -0.083 58.141 58.200 0.040 0.000 0.926 192 S CB 0.148 63.406 63.200 0.096 0.000 0.769 192 S HN 0.069 nan 8.310 nan 0.000 0.533 193 S N 1.990 117.738 115.700 0.080 0.000 2.499 193 S HA 0.263 4.732 4.470 -0.001 0.000 0.275 193 S C 0.101 174.746 174.600 0.074 0.000 1.257 193 S CA -0.773 57.495 58.200 0.113 0.000 1.050 193 S CB 0.256 63.551 63.200 0.159 0.000 0.937 193 S HN 0.313 nan 8.310 nan 0.000 0.490 194 R N 3.365 123.908 120.500 0.071 0.000 2.486 194 R HA 0.046 4.385 4.340 -0.001 0.000 0.303 194 R C 1.572 177.897 176.300 0.042 0.000 0.958 194 R CA 0.367 56.496 56.100 0.049 0.000 1.077 194 R CB 0.099 30.429 30.300 0.051 0.000 0.921 194 R HN 0.796 nan 8.270 nan 0.000 0.406 195 A N 3.927 126.763 122.820 0.028 0.000 2.024 195 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 195 A C 2.051 179.647 177.584 0.020 0.000 1.164 195 A CA 1.244 53.293 52.037 0.020 0.000 0.643 195 A CB -0.319 18.688 19.000 0.011 0.000 0.806 195 A HN 0.681 nan 8.150 nan 0.000 0.451 196 R N 0.687 121.201 120.500 0.023 0.000 2.189 196 R HA -0.019 4.320 4.340 -0.001 0.000 0.218 196 R C 0.922 177.244 176.300 0.036 0.000 1.074 196 R CA 1.185 57.298 56.100 0.023 0.000 0.991 196 R CB -0.748 29.564 30.300 0.020 0.000 0.883 196 R HN 0.455 nan 8.270 nan 0.000 0.457 197 S N 0.627 116.359 115.700 0.053 0.000 2.565 197 S HA 0.165 4.635 4.470 -0.001 0.000 0.276 197 S C 0.798 175.449 174.600 0.084 0.000 1.326 197 S CA -0.554 57.700 58.200 0.089 0.000 1.045 197 S CB 0.928 64.196 63.200 0.112 0.000 0.918 197 S HN 0.225 nan 8.310 nan 0.000 0.505 198 R N 1.882 122.470 120.500 0.147 0.000 2.319 198 R HA 0.082 4.422 4.340 -0.001 0.000 0.204 198 R C 0.632 176.987 176.300 0.091 0.000 0.954 198 R CA 0.071 56.248 56.100 0.129 0.000 1.066 198 R CB -0.728 29.671 30.300 0.164 0.000 0.991 198 R HN 0.848 nan 8.270 nan 0.000 0.486 199 E N 0.807 121.003 120.200 -0.008 0.000 2.373 199 E HA 0.281 4.630 4.350 -0.001 0.000 0.263 199 E C -0.072 176.356 176.600 -0.286 0.000 1.073 199 E CA -0.543 55.615 56.400 -0.403 0.000 0.894 199 E CB 1.215 30.601 29.700 -0.524 0.000 1.008 199 E HN -0.113 nan 8.360 nan 0.000 0.420 200 V N -0.243 119.432 119.914 -0.399 0.000 3.181 200 V HA 0.518 4.637 4.120 -0.001 0.000 0.308 200 V C -1.588 174.263 176.094 -0.405 0.000 1.214 200 V CA -1.183 60.993 62.300 -0.206 0.000 1.053 200 V CB 1.251 33.029 31.823 -0.075 0.000 1.069 200 V HN 0.738 nan 8.190 nan 0.000 0.441 201 Y N 1.123 121.405 120.300 -0.030 0.000 2.326 201 Y HA 0.688 5.238 4.550 -0.001 0.000 0.331 201 Y C 0.189 176.057 175.900 -0.055 0.000 0.962 201 Y CA -0.626 57.449 58.100 -0.043 0.000 1.167 201 Y CB 1.780 40.219 38.460 -0.036 0.000 1.148 201 Y HN 0.548 nan 8.280 nan 0.000 0.463 202 I N 4.592 125.159 120.570 -0.004 0.000 2.371 202 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 202 I C -0.629 175.391 176.117 -0.161 0.000 1.028 202 I CA -0.594 60.664 61.300 -0.070 0.000 1.345 202 I CB 0.700 38.634 38.000 -0.110 0.000 1.407 202 I HN 0.243 nan 8.210 nan 0.000 0.501 203 V N 6.791 126.619 119.914 -0.143 0.000 2.326 203 V HA 0.548 4.668 4.120 -0.001 0.000 0.281 203 V C 0.241 176.203 176.094 -0.220 0.000 1.015 203 V CA -0.465 61.724 62.300 -0.184 0.000 0.823 203 V CB 1.227 32.971 31.823 -0.133 0.000 1.009 203 V HN 0.820 nan 8.190 nan 0.000 0.436 204 A N 4.033 126.650 122.820 -0.338 0.000 2.318 204 A HA 0.922 5.242 4.320 -0.001 0.000 0.324 204 A C 0.196 177.610 177.584 -0.282 0.000 1.170 204 A CA -0.376 51.386 52.037 -0.458 0.000 0.810 204 A CB 1.307 19.645 19.000 -1.104 0.000 1.198 204 A HN 0.832 nan 8.150 nan 0.000 0.484 205 T N -1.474 113.069 114.554 -0.018 0.000 2.916 205 T HA 0.692 5.041 4.350 -0.001 0.000 0.292 205 T C 0.539 175.400 174.700 0.268 0.000 1.064 205 T CA -0.120 62.055 62.100 0.126 0.000 1.011 205 T CB 1.378 70.258 68.868 0.019 0.000 1.152 205 T HN 2.406 nan 8.240 nan 0.000 0.510 206 G N 1.456 110.372 108.800 0.194 0.000 2.353 206 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.294 206 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.294 206 G C 0.069 175.004 174.900 0.059 0.000 1.077 206 G CA -0.074 45.093 45.100 0.112 0.000 1.098 206 G HN 0.918 nan 8.290 nan 0.000 0.511 207 R N 0.311 120.795 120.500 -0.027 0.000 2.504 207 R HA 0.077 4.416 4.340 -0.001 0.000 0.291 207 R C 0.817 176.937 176.300 -0.300 0.000 0.974 207 R CA 0.517 56.321 56.100 -0.494 0.000 1.077 207 R CB 0.262 30.286 30.300 -0.459 0.000 0.926 207 R HN 0.519 nan 8.270 nan 0.000 0.407 208 K N 5.447 125.646 120.400 -0.335 0.000 2.258 208 K HA 0.165 4.484 4.320 -0.001 0.000 0.264 208 K C -1.889 174.615 176.600 -0.160 0.000 1.007 208 K CA -1.174 55.002 56.287 -0.186 0.000 0.941 208 K CB 0.082 32.490 32.500 -0.154 0.000 0.966 208 K HN 0.488 nan 8.250 nan 0.000 0.480 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 63.050 63.100 -0.084 0.000 0.800 209 P CB 0.000 31.665 31.700 -0.059 0.000 0.726