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 3i2e_1_A DATA FIRST_RESID 8 DATA SEQUENCE AAFGRATHAV VRALPESLGQ HALRSAKGEE VDVARAERQH QLYVGVLGSK DATA SEQUENCE LGLQVVELPA DESLPDCVFV EDVAVVCEET ALITRPGAPS RRKEVDMMKE DATA SEQUENCE ALEKLQLNIV EMKDENATLD GGDVLFTGRE FFVGLSKRTN QRGAEILADT DATA SEQUENCE FKDYAVSTVP VADGLHLKSF CSMAGPNLIA IGSSESAQKA LKIMQQMSDH DATA SEQUENCE RYDKLTVPDD IAANCIYLNI PNKGHVLLHR TPEEYPESAK VYEKLKDHML DATA SEQUENCE IPVSMSELEK VDGLLTCCSV LINKK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.645 177.584 0.102 0.000 1.274 8 A CA 0.000 52.081 52.037 0.074 0.000 0.836 8 A CB 0.000 19.045 19.000 0.075 0.000 0.831 9 A N 0.016 122.891 122.820 0.091 0.000 2.406 9 A HA 0.514 4.949 4.320 0.191 0.000 0.243 9 A C 0.071 177.768 177.584 0.188 0.000 1.082 9 A CA -0.053 52.067 52.037 0.139 0.000 0.786 9 A CB -0.230 18.837 19.000 0.111 0.000 1.029 9 A HN 1.344 nan 8.150 nan 0.000 0.495 10 F N 1.386 121.417 119.950 0.135 0.000 2.572 10 F HA 0.408 5.031 4.527 0.160 0.000 0.370 10 F C 1.407 177.366 175.800 0.265 0.000 1.103 10 F CA 1.172 59.271 58.000 0.164 0.000 1.286 10 F CB 0.300 39.371 39.000 0.118 0.000 1.105 10 F HN 1.240 nan 8.300 nan 0.000 0.583 11 G N 3.627 111.971 108.800 -0.759 0.000 2.179 11 G HA2 -0.325 3.750 3.960 0.191 0.000 0.260 11 G HA3 -0.325 3.750 3.960 0.191 0.000 0.260 11 G C 0.251 174.986 174.900 -0.276 0.000 0.977 11 G CA 0.130 44.924 45.100 -0.511 0.000 0.641 11 G HN 0.870 nan 8.290 nan 0.000 0.533 12 R N 1.066 121.473 120.500 -0.154 0.000 2.389 12 R HA 0.708 5.162 4.340 0.191 0.000 0.295 12 R C 0.169 176.416 176.300 -0.088 0.000 1.075 12 R CA 0.680 56.719 56.100 -0.102 0.000 1.005 12 R CB 0.459 30.736 30.300 -0.038 0.000 0.987 12 R HN 1.196 nan 8.270 nan 0.000 0.452 13 A N 2.361 125.131 122.820 -0.084 0.000 2.539 13 A HA 0.484 4.918 4.320 0.191 0.000 0.296 13 A C 0.217 177.784 177.584 -0.028 0.000 1.073 13 A CA -0.091 51.918 52.037 -0.046 0.000 0.700 13 A CB 1.643 20.603 19.000 -0.067 0.000 1.296 13 A HN 0.886 nan 8.150 nan 0.000 0.405 14 T N -1.993 112.585 114.554 0.040 0.000 2.964 14 T HA 0.362 4.827 4.350 0.191 0.000 0.249 14 T C 0.370 174.992 174.700 -0.129 0.000 1.000 14 T CA 0.709 62.813 62.100 0.007 0.000 0.992 14 T CB -0.244 68.711 68.868 0.146 0.000 1.087 14 T HN 0.679 nan 8.240 nan 0.000 0.489 15 H N 0.665 119.715 119.070 -0.033 0.000 2.865 15 H HA 0.845 5.514 4.556 0.189 0.000 0.372 15 H C -0.915 174.396 175.328 -0.028 0.000 1.173 15 H CA -0.542 55.490 56.048 -0.026 0.000 1.147 15 H CB 1.994 31.748 29.762 -0.013 0.000 1.805 15 H HN 0.438 nan 8.280 nan 0.000 0.553 16 A N 1.510 124.386 122.820 0.094 0.000 2.402 16 A HA 0.573 5.008 4.320 0.191 0.000 0.291 16 A C -1.327 176.300 177.584 0.072 0.000 1.051 16 A CA -0.604 51.465 52.037 0.052 0.000 0.716 16 A CB 0.868 19.862 19.000 -0.010 0.000 1.223 16 A HN 0.421 nan 8.150 nan 0.000 0.425 17 V N 3.473 123.434 119.914 0.079 0.000 2.394 17 V HA 0.621 4.856 4.120 0.191 0.000 0.282 17 V C 0.375 176.528 176.094 0.098 0.000 1.031 17 V CA -0.152 62.196 62.300 0.080 0.000 0.881 17 V CB 1.020 32.883 31.823 0.067 0.000 0.982 17 V HN 1.154 nan 8.190 nan 0.000 0.451 18 V N 3.008 122.985 119.914 0.105 0.000 3.156 18 V HA 0.844 5.079 4.120 0.191 0.000 0.311 18 V C -0.707 175.460 176.094 0.121 0.000 1.208 18 V CA -1.190 61.199 62.300 0.148 0.000 1.063 18 V CB 2.340 34.277 31.823 0.190 0.000 1.098 18 V HN 0.847 nan 8.190 nan 0.000 0.452 19 R N 0.548 121.128 120.500 0.132 0.000 2.548 19 R HA 0.747 5.201 4.340 0.191 0.000 0.280 19 R C -0.405 175.841 176.300 -0.090 0.000 1.061 19 R CA 0.069 56.185 56.100 0.027 0.000 0.915 19 R CB 1.895 32.180 30.300 -0.024 0.000 1.210 19 R HN 1.525 nan 8.270 nan 0.000 0.442 20 A N 4.091 126.845 122.820 -0.110 0.000 2.483 20 A HA 0.279 4.713 4.320 0.191 0.000 0.238 20 A C -0.020 177.354 177.584 -0.350 0.000 1.070 20 A CA -0.289 51.587 52.037 -0.268 0.000 0.770 20 A CB -0.088 18.843 19.000 -0.115 0.000 1.008 20 A HN 0.649 nan 8.150 nan 0.000 0.497 21 L N 1.944 122.885 121.223 -0.470 0.000 2.326 21 L HA 0.680 5.135 4.340 0.191 0.000 0.278 21 L C -2.198 174.545 176.870 -0.211 0.000 1.092 21 L CA -1.608 53.014 54.840 -0.363 0.000 0.810 21 L CB 0.337 42.160 42.059 -0.392 0.000 1.153 21 L HN 0.430 nan 8.230 nan 0.000 0.439 22 P HA 0.143 nan 4.420 nan 0.000 0.276 22 P C -0.149 177.112 177.300 -0.065 0.000 1.252 22 P CA -0.315 62.729 63.100 -0.094 0.000 0.802 22 P CB 1.341 32.995 31.700 -0.076 0.000 1.035 23 E N 0.990 121.169 120.200 -0.036 0.000 2.204 23 E HA -0.148 4.316 4.350 0.191 0.000 0.194 23 E C 1.833 178.449 176.600 0.026 0.000 0.989 23 E CA 1.729 58.122 56.400 -0.011 0.000 0.824 23 E CB -0.645 29.053 29.700 -0.003 0.000 0.756 23 E HN 0.456 nan 8.360 nan 0.000 0.477 24 S N -0.017 115.712 115.700 0.048 0.000 2.469 24 S HA -0.154 4.431 4.470 0.191 0.000 0.238 24 S C 2.008 176.708 174.600 0.167 0.000 0.998 24 S CA 0.812 59.112 58.200 0.168 0.000 0.957 24 S CB -0.512 62.735 63.200 0.078 0.000 0.764 24 S HN 0.421 nan 8.310 nan 0.000 0.514 25 L N 2.043 123.295 121.223 0.048 0.000 2.043 25 L HA -0.030 4.425 4.340 0.191 0.000 0.212 25 L C 2.537 179.422 176.870 0.026 0.000 1.075 25 L CA 1.814 56.667 54.840 0.022 0.000 0.752 25 L CB -1.259 40.768 42.059 -0.054 0.000 0.891 25 L HN 0.421 nan 8.230 nan 0.000 0.432 26 G N -1.099 107.706 108.800 0.007 0.000 2.513 26 G HA2 -0.299 3.776 3.960 0.191 0.000 0.219 26 G HA3 -0.299 3.776 3.960 0.191 0.000 0.219 26 G C 1.421 176.285 174.900 -0.061 0.000 1.160 26 G CA 1.054 46.145 45.100 -0.015 0.000 0.767 26 G HN 0.491 nan 8.290 nan 0.000 0.571 27 Q N -1.016 118.695 119.800 -0.148 0.000 2.394 27 Q HA 0.088 4.543 4.340 0.191 0.000 0.218 27 Q C 1.952 177.681 176.000 -0.453 0.000 0.907 27 Q CA 0.505 56.100 55.803 -0.347 0.000 0.919 27 Q CB 0.213 28.622 28.738 -0.548 0.000 1.051 27 Q HN 0.683 nan 8.270 nan 0.000 0.538 28 H N -0.249 118.829 119.070 0.012 0.000 2.622 28 H HA 0.387 5.057 4.556 0.191 0.000 0.269 28 H C 0.469 175.814 175.328 0.028 0.000 0.977 28 H CA 0.234 56.292 56.048 0.016 0.000 1.179 28 H CB 0.611 30.377 29.762 0.007 0.000 1.458 28 H HN 0.038 nan 8.280 nan 0.000 0.531 29 A N 2.034 124.920 122.820 0.109 0.000 2.462 29 A HA 0.290 4.725 4.320 0.191 0.000 0.243 29 A C 0.560 178.205 177.584 0.102 0.000 1.076 29 A CA -0.376 51.732 52.037 0.118 0.000 0.773 29 A CB 0.106 19.190 19.000 0.140 0.000 1.010 29 A HN 0.258 nan 8.150 nan 0.000 0.493 30 L N 2.124 123.413 121.223 0.111 0.000 2.461 30 L HA 0.415 4.869 4.340 0.191 0.000 0.272 30 L C 0.895 177.808 176.870 0.070 0.000 1.197 30 L CA 0.160 55.049 54.840 0.082 0.000 0.836 30 L CB 0.246 42.354 42.059 0.083 0.000 1.105 30 L HN 0.920 nan 8.230 nan 0.000 0.477 31 R N -0.009 120.520 120.500 0.047 0.000 2.515 31 R HA 0.248 4.703 4.340 0.191 0.000 0.278 31 R C 0.218 176.535 176.300 0.029 0.000 1.107 31 R CA -0.299 55.820 56.100 0.033 0.000 0.945 31 R CB 1.298 31.617 30.300 0.032 0.000 1.219 31 R HN 0.634 nan 8.270 nan 0.000 0.434 32 S N 1.536 117.251 115.700 0.026 0.000 2.419 32 S HA -0.037 4.547 4.470 0.191 0.000 0.235 32 S C 0.851 175.466 174.600 0.025 0.000 1.019 32 S CA 0.834 59.052 58.200 0.030 0.000 0.982 32 S CB -0.048 63.174 63.200 0.036 0.000 0.789 32 S HN 0.842 nan 8.310 nan 0.000 0.490 33 A N 0.065 122.899 122.820 0.023 0.000 2.486 33 A HA 0.746 5.181 4.320 0.191 0.000 0.300 33 A C -0.364 177.231 177.584 0.018 0.000 1.048 33 A CA -0.505 51.544 52.037 0.021 0.000 0.696 33 A CB 1.006 20.020 19.000 0.023 0.000 1.278 33 A HN 0.610 nan 8.150 nan 0.000 0.405 34 K N 0.486 120.895 120.400 0.015 0.000 2.368 34 K HA 0.601 5.036 4.320 0.191 0.000 0.282 34 K C 0.572 177.179 176.600 0.012 0.000 1.035 34 K CA 0.384 56.678 56.287 0.011 0.000 0.973 34 K CB 0.569 33.074 32.500 0.008 0.000 0.957 34 K HN 2.188 nan 8.250 nan 0.000 0.474 35 G N 0.371 109.178 108.800 0.010 0.000 3.107 35 G HA2 0.511 4.586 3.960 0.191 0.000 0.233 35 G HA3 0.511 4.586 3.960 0.191 0.000 0.233 35 G C -0.739 174.165 174.900 0.007 0.000 1.168 35 G CA -0.154 44.953 45.100 0.011 0.000 0.801 35 G HN 0.852 nan 8.290 nan 0.000 0.605 36 E N 0.266 120.470 120.200 0.007 0.000 2.349 36 E HA 0.317 4.782 4.350 0.191 0.000 0.262 36 E C -0.222 176.379 176.600 0.002 0.000 1.088 36 E CA -0.508 55.894 56.400 0.003 0.000 0.899 36 E CB 1.632 31.334 29.700 0.003 0.000 1.044 36 E HN 0.503 nan 8.360 nan 0.000 0.420 37 E N 1.427 121.626 120.200 -0.003 0.000 2.452 37 E HA -0.006 4.459 4.350 0.191 0.000 0.261 37 E C -0.785 175.814 176.600 -0.002 0.000 0.987 37 E CA -0.357 56.039 56.400 -0.006 0.000 0.926 37 E CB 0.760 30.455 29.700 -0.009 0.000 0.934 37 E HN 0.324 nan 8.360 nan 0.000 0.452 38 V N 4.557 124.470 119.914 -0.002 0.000 2.530 38 V HA 0.010 4.245 4.120 0.191 0.000 0.282 38 V C 0.283 176.378 176.094 0.001 0.000 1.048 38 V CA -0.220 62.083 62.300 0.005 0.000 0.997 38 V CB 1.357 33.185 31.823 0.009 0.000 0.987 38 V HN 0.708 nan 8.190 nan 0.000 0.477 39 D N 4.289 124.692 120.400 0.004 0.000 2.441 39 D HA 0.172 4.927 4.640 0.191 0.000 0.221 39 D C 0.889 177.190 176.300 0.003 0.000 1.156 39 D CA -0.142 53.859 54.000 0.002 0.000 0.896 39 D CB 1.624 42.426 40.800 0.004 0.000 1.028 39 D HN 0.255 nan 8.370 nan 0.000 0.509 40 V N 4.166 124.079 119.914 -0.002 0.000 2.407 40 V HA -0.249 3.986 4.120 0.191 0.000 0.248 40 V C 2.529 178.620 176.094 -0.006 0.000 1.055 40 V CA 2.067 64.362 62.300 -0.007 0.000 1.049 40 V CB -0.705 31.111 31.823 -0.011 0.000 0.662 40 V HN 0.654 nan 8.190 nan 0.000 0.455 41 A N 0.445 123.264 122.820 -0.002 0.000 1.877 41 A HA -0.276 4.158 4.320 0.191 0.000 0.216 41 A C 2.328 179.917 177.584 0.007 0.000 1.186 41 A CA 2.275 54.312 52.037 0.001 0.000 0.620 41 A CB -0.543 18.458 19.000 0.002 0.000 0.822 41 A HN 0.463 nan 8.150 nan 0.000 0.443 42 R N 0.073 120.578 120.500 0.009 0.000 2.081 42 R HA -0.012 4.443 4.340 0.191 0.000 0.235 42 R C 2.157 178.470 176.300 0.022 0.000 1.131 42 R CA 1.872 57.981 56.100 0.014 0.000 0.960 42 R CB -0.842 29.465 30.300 0.012 0.000 0.856 42 R HN 0.401 nan 8.270 nan 0.000 0.436 43 A N 0.287 123.118 122.820 0.018 0.000 1.902 43 A HA -0.198 4.236 4.320 0.191 0.000 0.217 43 A C 2.084 179.688 177.584 0.033 0.000 1.181 43 A CA 1.848 53.899 52.037 0.023 0.000 0.623 43 A CB -0.676 18.327 19.000 0.005 0.000 0.818 43 A HN 0.480 nan 8.150 nan 0.000 0.443 44 E N -0.027 120.182 120.200 0.016 0.000 2.077 44 E HA -0.216 4.249 4.350 0.191 0.000 0.193 44 E C 2.108 178.750 176.600 0.069 0.000 0.989 44 E CA 1.650 58.067 56.400 0.027 0.000 0.800 44 E CB -0.216 29.486 29.700 0.002 0.000 0.746 44 E HN 0.415 nan 8.360 nan 0.000 0.452 45 R N 0.492 121.021 120.500 0.048 0.000 2.075 45 R HA -0.040 4.414 4.340 0.191 0.000 0.232 45 R C 2.252 178.588 176.300 0.060 0.000 1.126 45 R CA 2.055 58.184 56.100 0.047 0.000 0.963 45 R CB -0.440 29.878 30.300 0.030 0.000 0.858 45 R HN 0.341 nan 8.270 nan 0.000 0.435 46 Q N -1.092 118.746 119.800 0.063 0.000 2.124 46 Q HA -0.196 4.259 4.340 0.191 0.000 0.202 46 Q C 1.977 178.033 176.000 0.093 0.000 0.977 46 Q CA 1.529 57.373 55.803 0.067 0.000 0.850 46 Q CB -0.379 28.393 28.738 0.056 0.000 0.901 46 Q HN 0.559 nan 8.270 nan 0.000 0.429 47 H N 1.158 120.233 119.070 0.008 0.000 2.357 47 H HA -0.093 4.578 4.556 0.191 0.000 0.301 47 H C 1.775 177.150 175.328 0.079 0.000 1.082 47 H CA 1.531 57.580 56.048 0.003 0.000 1.342 47 H CB 0.388 30.119 29.762 -0.052 0.000 1.389 47 H HN 0.339 nan 8.280 nan 0.000 0.511 48 Q N 0.171 120.041 119.800 0.117 0.000 2.084 48 Q HA -0.109 4.346 4.340 0.191 0.000 0.202 48 Q C 2.783 178.796 176.000 0.022 0.000 0.978 48 Q CA 1.260 57.102 55.803 0.066 0.000 0.844 48 Q CB 0.115 28.896 28.738 0.071 0.000 0.898 48 Q HN 0.443 nan 8.270 nan 0.000 0.426 49 L N -0.623 120.621 121.223 0.036 0.000 2.056 49 L HA -0.206 4.249 4.340 0.191 0.000 0.207 49 L C 2.361 179.245 176.870 0.023 0.000 1.078 49 L CA 1.195 56.048 54.840 0.022 0.000 0.749 49 L CB -0.492 41.584 42.059 0.028 0.000 0.901 49 L HN 0.269 nan 8.230 nan 0.000 0.433 50 Y N 0.367 120.598 120.300 -0.115 0.000 2.097 50 Y HA -0.272 4.393 4.550 0.190 0.000 0.282 50 Y C 2.421 178.222 175.900 -0.165 0.000 1.152 50 Y CA 1.923 59.938 58.100 -0.142 0.000 1.136 50 Y CB -0.290 38.062 38.460 -0.181 0.000 0.975 50 Y HN -0.160 nan 8.280 nan 0.000 0.498 51 V N 0.308 120.205 119.914 -0.028 0.000 2.407 51 V HA -0.275 3.960 4.120 0.191 0.000 0.248 51 V C 2.607 178.635 176.094 -0.110 0.000 1.055 51 V CA 1.855 64.095 62.300 -0.099 0.000 1.049 51 V CB -1.600 30.178 31.823 -0.075 0.000 0.662 51 V HN 0.669 nan 8.190 nan 0.000 0.455 52 G N -0.203 108.551 108.800 -0.077 0.000 2.422 52 G HA2 -0.202 3.873 3.960 0.191 0.000 0.218 52 G HA3 -0.202 3.873 3.960 0.191 0.000 0.218 52 G C 1.656 176.496 174.900 -0.099 0.000 1.146 52 G CA 1.237 46.296 45.100 -0.069 0.000 0.769 52 G HN 0.393 nan 8.290 nan 0.000 0.547 53 V N 0.960 120.794 119.914 -0.134 0.000 2.307 53 V HA -0.115 4.120 4.120 0.191 0.000 0.245 53 V C 2.925 178.910 176.094 -0.183 0.000 1.045 53 V CA 1.471 63.678 62.300 -0.156 0.000 1.024 53 V CB -0.444 31.265 31.823 -0.190 0.000 0.651 53 V HN 0.347 nan 8.190 nan 0.000 0.449 54 L N -0.012 121.062 121.223 -0.247 0.000 2.017 54 L HA -0.080 4.375 4.340 0.191 0.000 0.208 54 L C 2.446 179.223 176.870 -0.155 0.000 1.073 54 L CA 1.921 56.624 54.840 -0.228 0.000 0.745 54 L CB -1.045 40.846 42.059 -0.279 0.000 0.894 54 L HN 0.484 nan 8.230 nan 0.000 0.432 55 G N -1.385 107.338 108.800 -0.128 0.000 2.615 55 G HA2 -0.103 3.971 3.960 0.191 0.000 0.213 55 G HA3 -0.103 3.971 3.960 0.191 0.000 0.213 55 G C 1.636 176.485 174.900 -0.086 0.000 1.215 55 G CA 0.535 45.576 45.100 -0.099 0.000 0.843 55 G HN 0.245 nan 8.290 nan 0.000 0.571 56 S N 0.361 116.017 115.700 -0.073 0.000 2.359 56 S HA -0.102 4.483 4.470 0.191 0.000 0.224 56 S C 2.147 176.709 174.600 -0.063 0.000 1.035 56 S CA 1.713 59.877 58.200 -0.060 0.000 1.018 56 S CB -0.202 62.969 63.200 -0.048 0.000 0.876 56 S HN 0.411 nan 8.310 nan 0.000 0.448 57 K N 0.661 121.017 120.400 -0.073 0.000 2.044 57 K HA 0.151 4.585 4.320 0.191 0.000 0.204 57 K C 1.692 178.246 176.600 -0.077 0.000 1.049 57 K CA 0.773 57.018 56.287 -0.070 0.000 0.945 57 K CB -0.055 32.401 32.500 -0.073 0.000 0.724 57 K HN 0.260 nan 8.250 nan 0.000 0.440 58 L N -0.826 120.339 121.223 -0.096 0.000 2.529 58 L HA 0.221 4.675 4.340 0.191 0.000 0.223 58 L C 1.125 177.935 176.870 -0.099 0.000 1.113 58 L CA 0.482 55.261 54.840 -0.102 0.000 0.861 58 L CB 0.426 42.410 42.059 -0.126 0.000 1.012 58 L HN 0.582 nan 8.230 nan 0.000 0.461 59 G N 0.652 109.394 108.800 -0.096 0.000 2.176 59 G HA2 -0.263 3.811 3.960 0.191 0.000 0.253 59 G HA3 -0.263 3.811 3.960 0.191 0.000 0.253 59 G C 0.310 175.139 174.900 -0.119 0.000 0.979 59 G CA -0.168 44.875 45.100 -0.096 0.000 0.641 59 G HN 0.197 nan 8.290 nan 0.000 0.530 60 L N 0.372 121.517 121.223 -0.130 0.000 2.467 60 L HA 0.293 4.748 4.340 0.191 0.000 0.270 60 L C 1.096 177.861 176.870 -0.175 0.000 1.205 60 L CA -0.140 54.606 54.840 -0.157 0.000 0.828 60 L CB 0.469 42.449 42.059 -0.133 0.000 1.101 60 L HN 0.228 nan 8.230 nan 0.000 0.479 61 Q N 1.674 121.307 119.800 -0.279 0.000 2.314 61 Q HA 0.293 4.748 4.340 0.191 0.000 0.257 61 Q C -0.958 174.970 176.000 -0.121 0.000 0.975 61 Q CA -0.430 55.224 55.803 -0.248 0.000 0.933 61 Q CB 1.656 30.124 28.738 -0.450 0.000 1.195 61 Q HN 0.352 nan 8.270 nan 0.000 0.426 62 V N 3.730 123.611 119.914 -0.055 0.000 2.407 62 V HA 0.228 4.462 4.120 0.191 0.000 0.278 62 V C -0.009 176.103 176.094 0.029 0.000 1.037 62 V CA -0.682 61.614 62.300 -0.006 0.000 0.900 62 V CB 1.553 33.366 31.823 -0.018 0.000 0.983 62 V HN 0.474 nan 8.190 nan 0.000 0.459 63 V N 5.091 125.040 119.914 0.058 0.000 2.333 63 V HA 0.319 4.554 4.120 0.191 0.000 0.274 63 V C 0.181 176.309 176.094 0.056 0.000 1.028 63 V CA -0.513 61.823 62.300 0.060 0.000 0.851 63 V CB 1.123 32.989 31.823 0.072 0.000 1.000 63 V HN 0.922 nan 8.190 nan 0.000 0.456 64 E N 5.740 125.970 120.200 0.049 0.000 2.035 64 E HA 0.410 4.874 4.350 0.191 0.000 0.271 64 E C -0.759 175.866 176.600 0.042 0.000 0.953 64 E CA -0.394 56.041 56.400 0.058 0.000 0.777 64 E CB 1.333 31.068 29.700 0.060 0.000 1.104 64 E HN 0.569 nan 8.360 nan 0.000 0.408 65 L N 5.076 126.323 121.223 0.039 0.000 2.426 65 L HA 0.244 4.698 4.340 0.191 0.000 0.271 65 L C -1.727 175.146 176.870 0.004 0.000 1.169 65 L CA -1.867 52.985 54.840 0.019 0.000 0.836 65 L CB -0.064 42.005 42.059 0.016 0.000 1.112 65 L HN 0.267 nan 8.230 nan 0.000 0.465 66 P HA 0.131 nan 4.420 nan 0.000 0.275 66 P C -0.701 176.577 177.300 -0.035 0.000 1.227 66 P CA -0.413 62.677 63.100 -0.017 0.000 0.781 66 P CB 1.124 32.816 31.700 -0.013 0.000 0.906 67 A N 2.502 125.290 122.820 -0.052 0.000 2.406 67 A HA 0.235 4.670 4.320 0.191 0.000 0.243 67 A C 0.197 177.747 177.584 -0.055 0.000 1.082 67 A CA 0.149 52.142 52.037 -0.074 0.000 0.786 67 A CB -0.189 18.754 19.000 -0.095 0.000 1.029 67 A HN 0.571 nan 8.150 nan 0.000 0.495 68 D N 0.496 120.861 120.400 -0.059 0.000 2.473 68 D HA 0.211 4.966 4.640 0.191 0.000 0.253 68 D C 0.577 176.847 176.300 -0.050 0.000 1.233 68 D CA -0.426 53.547 54.000 -0.046 0.000 0.908 68 D CB 0.853 41.631 40.800 -0.037 0.000 1.170 68 D HN 0.432 nan 8.370 nan 0.000 0.558 69 E N 1.266 121.437 120.200 -0.048 0.000 2.273 69 E HA -0.157 4.308 4.350 0.191 0.000 0.198 69 E C 1.518 178.080 176.600 -0.063 0.000 1.002 69 E CA 0.944 57.313 56.400 -0.052 0.000 0.828 69 E CB 0.027 29.698 29.700 -0.048 0.000 0.747 69 E HN 0.552 nan 8.360 nan 0.000 0.491 70 S N -0.472 115.194 115.700 -0.057 0.000 2.562 70 S HA 0.043 4.628 4.470 0.191 0.000 0.221 70 S C 1.048 175.622 174.600 -0.043 0.000 0.975 70 S CA -0.063 58.101 58.200 -0.060 0.000 0.918 70 S CB -0.002 63.169 63.200 -0.047 0.000 0.772 70 S HN 0.088 nan 8.310 nan 0.000 0.531 71 L N 1.648 122.849 121.223 -0.036 0.000 2.435 71 L HA 0.416 4.871 4.340 0.191 0.000 0.253 71 L C -2.263 174.591 176.870 -0.028 0.000 1.087 71 L CA -2.049 52.777 54.840 -0.022 0.000 0.950 71 L CB 1.394 43.439 42.059 -0.023 0.000 1.304 71 L HN -0.018 nan 8.230 nan 0.000 0.453 72 P HA -0.164 nan 4.420 nan 0.000 0.218 72 P C 0.223 177.511 177.300 -0.020 0.000 1.146 72 P CA 1.354 64.461 63.100 0.012 0.000 0.813 72 P CB 0.207 31.961 31.700 0.089 0.000 0.778 73 D N -2.107 118.298 120.400 0.008 0.000 2.363 73 D HA -0.022 4.732 4.640 0.191 0.000 0.214 73 D C 1.354 177.600 176.300 -0.090 0.000 1.093 73 D CA 0.033 54.050 54.000 0.028 0.000 0.837 73 D CB -0.925 39.999 40.800 0.207 0.000 0.948 73 D HN 0.277 nan 8.370 nan 0.000 0.507 74 C N -0.875 118.357 119.300 -0.114 0.000 2.409 74 C HA -0.071 4.503 4.460 0.191 0.000 0.288 74 C C 2.413 177.288 174.990 -0.192 0.000 1.395 74 C CA -0.218 58.735 59.018 -0.109 0.000 1.792 74 C CB -1.277 26.412 27.740 -0.086 0.000 1.847 74 C HN 0.286 nan 8.230 nan 0.000 0.534 75 V N 0.178 119.843 119.914 -0.415 0.000 2.759 75 V HA 0.112 4.346 4.120 0.191 0.000 0.256 75 V C 1.054 176.908 176.094 -0.401 0.000 1.080 75 V CA 0.990 62.988 62.300 -0.504 0.000 1.101 75 V CB -0.721 30.638 31.823 -0.774 0.000 0.698 75 V HN 0.636 nan 8.190 nan 0.000 0.477 76 F N 0.824 120.757 119.950 -0.029 0.000 2.606 76 F HA 0.238 4.879 4.527 0.190 0.000 0.347 76 F C 1.533 177.328 175.800 -0.009 0.000 1.207 76 F CA -0.069 57.914 58.000 -0.028 0.000 1.306 76 F CB 0.233 39.205 39.000 -0.048 0.000 1.657 76 F HN 0.126 nan 8.300 nan 0.000 0.606 77 V N -1.622 118.372 119.914 0.134 0.000 2.720 77 V HA -0.258 3.977 4.120 0.191 0.000 0.256 77 V C 1.999 178.154 176.094 0.101 0.000 1.082 77 V CA 2.102 64.461 62.300 0.099 0.000 1.101 77 V CB -0.636 31.237 31.823 0.083 0.000 0.693 77 V HN 0.699 nan 8.190 nan 0.000 0.479 78 E N 0.903 121.170 120.200 0.112 0.000 2.160 78 E HA -0.288 4.176 4.350 0.191 0.000 0.195 78 E C 1.723 178.366 176.600 0.071 0.000 0.991 78 E CA 1.753 58.204 56.400 0.085 0.000 0.810 78 E CB -0.277 29.465 29.700 0.071 0.000 0.742 78 E HN 0.683 nan 8.360 nan 0.000 0.466 79 D N 0.239 120.681 120.400 0.069 0.000 2.312 79 D HA -0.108 4.647 4.640 0.191 0.000 0.211 79 D C 1.881 178.228 176.300 0.078 0.000 0.964 79 D CA 1.238 55.278 54.000 0.067 0.000 0.877 79 D CB 0.445 41.282 40.800 0.061 0.000 0.924 79 D HN 0.335 nan 8.370 nan 0.000 0.515 80 V N -2.576 117.383 119.914 0.075 0.000 3.649 80 V HA 0.574 4.809 4.120 0.191 0.000 0.275 80 V C 0.556 176.687 176.094 0.061 0.000 1.281 80 V CA 0.190 62.528 62.300 0.064 0.000 1.143 80 V CB -0.277 31.580 31.823 0.056 0.000 0.892 80 V HN 0.074 nan 8.190 nan 0.000 0.441 81 A N -0.632 122.230 122.820 0.070 0.000 2.594 81 A HA 0.762 5.197 4.320 0.191 0.000 0.296 81 A C -1.279 176.358 177.584 0.088 0.000 1.061 81 A CA -0.361 51.721 52.037 0.074 0.000 0.689 81 A CB 1.959 20.997 19.000 0.063 0.000 1.280 81 A HN 0.416 nan 8.150 nan 0.000 0.406 82 V N 1.864 121.847 119.914 0.116 0.000 2.483 82 V HA 0.561 4.796 4.120 0.191 0.000 0.297 82 V C -0.576 175.608 176.094 0.150 0.000 1.027 82 V CA -0.539 61.832 62.300 0.119 0.000 0.855 82 V CB 1.610 33.515 31.823 0.138 0.000 0.995 82 V HN 0.765 nan 8.190 nan 0.000 0.424 83 V N 3.975 123.921 119.914 0.055 0.000 2.417 83 V HA 0.484 4.719 4.120 0.191 0.000 0.291 83 V C -0.334 175.691 176.094 -0.115 0.000 1.024 83 V CA -0.453 61.874 62.300 0.046 0.000 0.861 83 V CB 1.706 33.548 31.823 0.032 0.000 0.985 83 V HN 0.979 nan 8.190 nan 0.000 0.436 84 C N 5.388 124.642 119.300 -0.077 0.000 2.383 84 C HA 0.613 5.187 4.460 0.191 0.000 0.330 84 C C 0.587 175.575 174.990 -0.004 0.000 1.168 84 C CA -0.183 58.654 59.018 -0.301 0.000 1.374 84 C CB -0.993 26.334 27.740 -0.689 0.000 2.014 84 C HN 1.129 nan 8.230 nan 0.000 0.439 85 E N 2.294 122.486 120.200 -0.013 0.000 3.213 85 E HA -0.319 4.146 4.350 0.191 0.000 0.374 85 E C 0.197 176.838 176.600 0.070 0.000 1.500 85 E CA 1.854 58.295 56.400 0.068 0.000 1.497 85 E CB -0.682 29.100 29.700 0.137 0.000 1.692 85 E HN 0.814 nan 8.360 nan 0.000 0.494 86 E N 0.612 120.865 120.200 0.088 0.000 2.465 86 E HA 0.177 4.641 4.350 0.191 0.000 0.191 86 E C -0.539 176.102 176.600 0.069 0.000 1.053 86 E CA 0.419 56.855 56.400 0.061 0.000 0.869 86 E CB 0.706 30.435 29.700 0.049 0.000 0.977 86 E HN 0.137 nan 8.360 nan 0.000 0.483 87 T N 0.749 115.379 114.554 0.126 0.000 2.823 87 T HA 0.702 5.166 4.350 0.191 0.000 0.279 87 T C -0.540 174.267 174.700 0.178 0.000 0.998 87 T CA -0.744 61.428 62.100 0.121 0.000 0.994 87 T CB 1.607 70.538 68.868 0.106 0.000 0.960 87 T HN 0.045 nan 8.240 nan 0.000 0.448 88 A N 3.085 125.953 122.820 0.081 0.000 2.319 88 A HA 0.714 5.148 4.320 0.191 0.000 0.310 88 A C -0.810 176.802 177.584 0.047 0.000 1.152 88 A CA -0.690 51.406 52.037 0.098 0.000 0.783 88 A CB 0.619 19.649 19.000 0.050 0.000 1.184 88 A HN 0.716 nan 8.150 nan 0.000 0.474 89 L N 4.696 125.989 121.223 0.116 0.000 2.257 89 L HA 0.481 4.936 4.340 0.191 0.000 0.290 89 L C -0.748 176.151 176.870 0.048 0.000 1.044 89 L CA -0.376 54.482 54.840 0.030 0.000 0.810 89 L CB 0.533 42.638 42.059 0.077 0.000 1.193 89 L HN 0.537 nan 8.230 nan 0.000 0.425 90 I N 4.951 125.528 120.570 0.012 0.000 2.337 90 I HA 0.187 4.471 4.170 0.191 0.000 0.291 90 I C 1.022 177.151 176.117 0.020 0.000 1.046 90 I CA -0.073 61.239 61.300 0.021 0.000 1.324 90 I CB 0.586 38.591 38.000 0.007 0.000 1.409 90 I HN 0.738 nan 8.210 nan 0.000 0.494 91 T N 4.284 118.860 114.554 0.037 0.000 2.788 91 T HA 0.395 4.860 4.350 0.191 0.000 0.280 91 T C 0.302 175.021 174.700 0.031 0.000 0.984 91 T CA -0.734 61.388 62.100 0.037 0.000 0.972 91 T CB 1.388 70.289 68.868 0.056 0.000 1.039 91 T HN 0.620 nan 8.240 nan 0.000 0.530 92 R N 1.296 121.814 120.500 0.031 0.000 2.402 92 R HA 0.375 4.829 4.340 0.191 0.000 0.290 92 R C -2.857 173.466 176.300 0.037 0.000 1.321 92 R CA -2.141 53.975 56.100 0.028 0.000 1.283 92 R CB 0.598 30.909 30.300 0.018 0.000 1.111 92 R HN 0.449 nan 8.270 nan 0.000 0.578 93 P HA -0.073 nan 4.420 nan 0.000 0.264 93 P C 0.607 177.938 177.300 0.051 0.000 1.173 93 P CA 0.580 63.716 63.100 0.060 0.000 0.761 93 P CB 0.896 32.634 31.700 0.064 0.000 0.794 94 G N 2.765 111.600 108.800 0.058 0.000 2.422 94 G HA2 -0.108 3.967 3.960 0.191 0.000 0.218 94 G HA3 -0.108 3.967 3.960 0.191 0.000 0.218 94 G C 0.493 175.417 174.900 0.039 0.000 1.146 94 G CA 0.630 45.753 45.100 0.039 0.000 0.769 94 G HN 0.726 nan 8.290 nan 0.000 0.547 95 A N 0.884 123.736 122.820 0.053 0.000 2.343 95 A HA 0.612 5.046 4.320 0.191 0.000 0.305 95 A C -0.834 176.775 177.584 0.043 0.000 1.308 95 A CA -1.134 50.932 52.037 0.049 0.000 0.949 95 A CB 0.948 19.986 19.000 0.064 0.000 1.148 95 A HN 0.086 nan 8.150 nan 0.000 0.545 96 P HA -0.280 nan 4.420 nan 0.000 0.217 96 P C 1.838 179.154 177.300 0.027 0.000 1.158 96 P CA 2.319 65.435 63.100 0.027 0.000 0.887 96 P CB 0.113 31.826 31.700 0.021 0.000 0.792 97 S N -0.878 114.840 115.700 0.030 0.000 2.442 97 S HA -0.138 4.447 4.470 0.191 0.000 0.236 97 S C 1.804 176.423 174.600 0.031 0.000 1.007 97 S CA 0.852 59.068 58.200 0.027 0.000 0.965 97 S CB -0.874 62.344 63.200 0.029 0.000 0.773 97 S HN 0.163 nan 8.310 nan 0.000 0.504 98 R N 0.711 121.236 120.500 0.041 0.000 2.299 98 R HA 0.236 4.691 4.340 0.191 0.000 0.197 98 R C 2.051 178.374 176.300 0.039 0.000 0.971 98 R CA 0.199 56.327 56.100 0.047 0.000 1.030 98 R CB -0.124 30.216 30.300 0.067 0.000 0.932 98 R HN 0.453 nan 8.270 nan 0.000 0.477 99 R N 0.627 121.146 120.500 0.032 0.000 2.285 99 R HA -0.042 4.412 4.340 0.191 0.000 0.213 99 R C 1.440 177.752 176.300 0.019 0.000 1.068 99 R CA 0.811 56.927 56.100 0.026 0.000 1.004 99 R CB 0.056 30.369 30.300 0.022 0.000 0.873 99 R HN 0.110 nan 8.270 nan 0.000 0.467 100 K N 0.437 120.847 120.400 0.017 0.000 2.486 100 K HA -0.062 4.373 4.320 0.191 0.000 0.194 100 K C 1.117 177.722 176.600 0.009 0.000 1.033 100 K CA 0.689 56.981 56.287 0.010 0.000 1.004 100 K CB 0.294 32.798 32.500 0.005 0.000 0.798 100 K HN 0.290 nan 8.250 nan 0.000 0.495 101 E N 0.233 120.443 120.200 0.015 0.000 2.250 101 E HA -0.060 4.405 4.350 0.191 0.000 0.192 101 E C 1.788 178.398 176.600 0.017 0.000 0.986 101 E CA 0.226 56.634 56.400 0.014 0.000 0.849 101 E CB 0.248 29.962 29.700 0.023 0.000 0.797 101 E HN -0.027 nan 8.360 nan 0.000 0.482 102 V N 2.232 122.158 119.914 0.020 0.000 2.252 102 V HA -0.304 3.931 4.120 0.191 0.000 0.249 102 V C 1.655 177.757 176.094 0.014 0.000 1.056 102 V CA 2.186 64.498 62.300 0.020 0.000 1.022 102 V CB -0.418 31.417 31.823 0.020 0.000 0.641 102 V HN 0.228 nan 8.190 nan 0.000 0.445 103 D N -0.800 119.606 120.400 0.009 0.000 2.158 103 D HA -0.242 4.513 4.640 0.191 0.000 0.197 103 D C 2.006 178.310 176.300 0.005 0.000 0.995 103 D CA 1.708 55.711 54.000 0.005 0.000 0.846 103 D CB -0.299 40.503 40.800 0.003 0.000 0.941 103 D HN 0.430 nan 8.370 nan 0.000 0.456 104 M N -0.513 119.090 119.600 0.006 0.000 2.132 104 M HA -0.164 4.431 4.480 0.191 0.000 0.263 104 M C 1.992 178.298 176.300 0.010 0.000 1.065 104 M CA 1.099 56.403 55.300 0.006 0.000 1.122 104 M CB 0.051 32.653 32.600 0.003 0.000 1.365 104 M HN -0.028 nan 8.290 nan 0.000 0.411 105 M N 0.767 120.376 119.600 0.015 0.000 2.086 105 M HA -0.191 4.403 4.480 0.191 0.000 0.261 105 M C 2.007 178.316 176.300 0.016 0.000 1.067 105 M CA 1.955 57.267 55.300 0.021 0.000 1.116 105 M CB -0.635 31.982 32.600 0.029 0.000 1.348 105 M HN 0.218 nan 8.290 nan 0.000 0.407 106 K N -0.205 120.203 120.400 0.013 0.000 2.044 106 K HA -0.289 4.146 4.320 0.191 0.000 0.210 106 K C 2.090 178.691 176.600 0.003 0.000 1.049 106 K CA 2.205 58.496 56.287 0.007 0.000 0.927 106 K CB -0.452 32.050 32.500 0.004 0.000 0.713 106 K HN 0.649 nan 8.250 nan 0.000 0.443 107 E N -0.303 119.899 120.200 0.003 0.000 2.110 107 E HA -0.191 4.274 4.350 0.191 0.000 0.193 107 E C 1.759 178.360 176.600 0.001 0.000 0.988 107 E CA 1.052 57.453 56.400 0.001 0.000 0.804 107 E CB -0.141 29.560 29.700 0.001 0.000 0.745 107 E HN 0.458 nan 8.360 nan 0.000 0.458 108 A N 0.939 123.762 122.820 0.005 0.000 1.930 108 A HA -0.103 4.332 4.320 0.191 0.000 0.217 108 A C 2.178 179.759 177.584 -0.004 0.000 1.175 108 A CA 0.969 53.010 52.037 0.006 0.000 0.627 108 A CB -0.503 18.507 19.000 0.016 0.000 0.815 108 A HN 0.309 nan 8.150 nan 0.000 0.443 109 L N -0.826 120.396 121.223 -0.002 0.000 2.156 109 L HA -0.144 4.311 4.340 0.191 0.000 0.208 109 L C 2.472 179.330 176.870 -0.020 0.000 1.095 109 L CA 1.268 56.101 54.840 -0.012 0.000 0.770 109 L CB -0.600 41.460 42.059 0.002 0.000 0.914 109 L HN 0.468 nan 8.230 nan 0.000 0.439 110 E N 0.387 120.579 120.200 -0.013 0.000 2.110 110 E HA -0.260 4.205 4.350 0.191 0.000 0.193 110 E C 2.070 178.657 176.600 -0.020 0.000 0.988 110 E CA 0.983 57.374 56.400 -0.015 0.000 0.804 110 E CB -0.014 29.680 29.700 -0.011 0.000 0.745 110 E HN 0.318 nan 8.360 nan 0.000 0.458 111 K N 0.948 121.337 120.400 -0.019 0.000 2.211 111 K HA -0.083 4.352 4.320 0.191 0.000 0.203 111 K C 1.595 178.172 176.600 -0.038 0.000 1.050 111 K CA 0.669 56.944 56.287 -0.019 0.000 0.945 111 K CB 0.099 32.593 32.500 -0.010 0.000 0.732 111 K HN 0.108 nan 8.250 nan 0.000 0.451 112 L N 1.138 122.325 121.223 -0.061 0.000 2.612 112 L HA 0.034 4.488 4.340 0.191 0.000 0.230 112 L C -0.021 176.793 176.870 -0.094 0.000 1.140 112 L CA 0.009 54.778 54.840 -0.118 0.000 0.896 112 L CB 0.105 42.058 42.059 -0.177 0.000 1.065 112 L HN 0.265 nan 8.230 nan 0.000 0.447 113 Q N -0.862 118.906 119.800 -0.053 0.000 2.503 113 Q HA -0.180 4.275 4.340 0.191 0.000 0.267 113 Q C -0.231 175.752 176.000 -0.029 0.000 1.030 113 Q CA 0.900 56.682 55.803 -0.036 0.000 1.041 113 Q CB -2.301 26.417 28.738 -0.033 0.000 1.406 113 Q HN 0.461 nan 8.270 nan 0.000 0.524 114 L N 0.794 121.999 121.223 -0.029 0.000 2.418 114 L HA 0.221 4.676 4.340 0.191 0.000 0.265 114 L C 0.933 177.798 176.870 -0.009 0.000 1.143 114 L CA -0.228 54.603 54.840 -0.014 0.000 0.809 114 L CB 0.482 42.536 42.059 -0.009 0.000 1.124 114 L HN 0.068 nan 8.230 nan 0.000 0.456 115 N N 2.429 121.127 118.700 -0.003 0.000 2.442 115 N HA 0.226 5.081 4.740 0.191 0.000 0.265 115 N C -0.834 174.662 175.510 -0.023 0.000 1.138 115 N CA -0.491 52.551 53.050 -0.014 0.000 0.956 115 N CB 0.776 39.255 38.487 -0.013 0.000 1.067 115 N HN 0.267 nan 8.380 nan 0.000 0.474 116 I N 3.013 123.566 120.570 -0.029 0.000 2.353 116 I HA 0.291 4.576 4.170 0.191 0.000 0.293 116 I C -0.011 176.073 176.117 -0.055 0.000 0.992 116 I CA -0.614 60.666 61.300 -0.034 0.000 1.268 116 I CB 1.191 39.178 38.000 -0.022 0.000 1.387 116 I HN 0.188 nan 8.210 nan 0.000 0.478 117 V N 6.510 126.380 119.914 -0.074 0.000 2.483 117 V HA 0.342 4.576 4.120 0.191 0.000 0.297 117 V C -0.114 175.937 176.094 -0.071 0.000 1.027 117 V CA -0.778 61.465 62.300 -0.095 0.000 0.855 117 V CB 2.120 33.841 31.823 -0.170 0.000 0.995 117 V HN 0.668 nan 8.190 nan 0.000 0.424 118 E N 4.007 124.176 120.200 -0.053 0.000 2.175 118 E HA 0.435 4.900 4.350 0.191 0.000 0.278 118 E C -0.467 176.113 176.600 -0.034 0.000 0.969 118 E CA -0.606 55.774 56.400 -0.034 0.000 0.796 118 E CB 2.237 31.924 29.700 -0.023 0.000 1.104 118 E HN 0.640 nan 8.360 nan 0.000 0.395 119 M N 4.337 123.922 119.600 -0.024 0.000 2.264 119 M HA 0.085 4.679 4.480 0.191 0.000 0.340 119 M C 0.102 176.395 176.300 -0.011 0.000 1.420 119 M CA 0.067 55.356 55.300 -0.019 0.000 1.254 119 M CB 0.187 32.782 32.600 -0.008 0.000 1.575 119 M HN 0.248 nan 8.290 nan 0.000 0.452 120 K N 1.563 121.955 120.400 -0.014 0.000 2.367 120 K HA 0.109 4.544 4.320 0.191 0.000 0.195 120 K C -0.090 176.506 176.600 -0.007 0.000 1.060 120 K CA 0.152 56.434 56.287 -0.009 0.000 1.022 120 K CB 0.152 32.645 32.500 -0.012 0.000 0.894 120 K HN 0.643 nan 8.250 nan 0.000 0.540 121 D N 3.167 123.562 120.400 -0.009 0.000 2.502 121 D HA -0.111 4.643 4.640 0.191 0.000 0.249 121 D C 1.000 177.300 176.300 -0.002 0.000 1.188 121 D CA 0.394 54.390 54.000 -0.006 0.000 0.890 121 D CB 0.761 41.557 40.800 -0.007 0.000 1.140 121 D HN 0.315 nan 8.370 nan 0.000 0.505 122 E N 2.723 122.923 120.200 -0.001 0.000 2.463 122 E HA -0.181 4.284 4.350 0.191 0.000 0.201 122 E C 0.314 176.917 176.600 0.003 0.000 1.045 122 E CA 0.743 57.144 56.400 0.002 0.000 0.872 122 E CB 0.031 29.732 29.700 0.002 0.000 0.797 122 E HN 0.300 nan 8.360 nan 0.000 0.538 123 N N 0.470 119.172 118.700 0.003 0.000 2.203 123 N HA 0.192 5.046 4.740 0.191 0.000 0.207 123 N C -0.655 174.858 175.510 0.005 0.000 1.130 123 N CA 0.374 53.426 53.050 0.004 0.000 0.861 123 N CB 1.423 39.912 38.487 0.003 0.000 1.005 123 N HN 0.188 nan 8.380 nan 0.000 0.507 124 A N 0.711 123.534 122.820 0.005 0.000 2.342 124 A HA 0.680 5.115 4.320 0.191 0.000 0.323 124 A C 0.138 177.728 177.584 0.010 0.000 1.125 124 A CA -0.398 51.643 52.037 0.006 0.000 0.785 124 A CB 1.059 20.060 19.000 0.002 0.000 1.221 124 A HN 0.097 nan 8.150 nan 0.000 0.463 125 T N -0.398 114.164 114.554 0.014 0.000 2.903 125 T HA 0.754 5.218 4.350 0.191 0.000 0.299 125 T C -0.935 173.780 174.700 0.026 0.000 1.093 125 T CA -0.654 61.458 62.100 0.020 0.000 1.002 125 T CB 1.329 70.208 68.868 0.019 0.000 1.127 125 T HN 1.519 nan 8.240 nan 0.000 0.488 126 L N 1.298 122.543 121.223 0.038 0.000 2.787 126 L HA 0.497 4.952 4.340 0.191 0.000 0.260 126 L C -2.138 174.777 176.870 0.075 0.000 0.921 126 L CA -0.599 54.272 54.840 0.051 0.000 0.984 126 L CB 1.926 44.013 42.059 0.047 0.000 1.519 126 L HN 0.712 nan 8.230 nan 0.000 0.452 127 D N 2.815 123.279 120.400 0.106 0.000 2.193 127 D HA 0.411 5.165 4.640 0.191 0.000 0.244 127 D C 0.939 177.323 176.300 0.141 0.000 1.064 127 D CA 0.350 54.441 54.000 0.152 0.000 0.845 127 D CB 2.272 43.252 40.800 0.300 0.000 1.148 127 D HN 0.715 nan 8.370 nan 0.000 0.464 128 G N 1.815 110.679 108.800 0.106 0.000 2.462 128 G HA2 -0.211 3.864 3.960 0.191 0.000 0.220 128 G HA3 -0.211 3.864 3.960 0.191 0.000 0.220 128 G C 1.423 176.378 174.900 0.092 0.000 1.121 128 G CA 0.773 45.931 45.100 0.097 0.000 0.758 128 G HN 0.567 nan 8.290 nan 0.000 0.559 129 G N -0.087 108.755 108.800 0.069 0.000 2.559 129 G HA2 -0.061 4.013 3.960 0.191 0.000 0.216 129 G HA3 -0.061 4.013 3.960 0.191 0.000 0.216 129 G C 1.185 176.162 174.900 0.127 0.000 1.126 129 G CA 0.778 45.887 45.100 0.015 0.000 0.778 129 G HN 0.343 nan 8.290 nan 0.000 0.543 130 D N -0.142 120.378 120.400 0.201 0.000 2.339 130 D HA 0.121 4.876 4.640 0.191 0.000 0.217 130 D C 0.247 176.617 176.300 0.115 0.000 1.050 130 D CA 0.153 54.234 54.000 0.134 0.000 0.856 130 D CB 0.979 41.839 40.800 0.100 0.000 0.922 130 D HN 0.057 nan 8.370 nan 0.000 0.518 131 V N 1.999 121.992 119.914 0.131 0.000 2.370 131 V HA 0.281 4.516 4.120 0.191 0.000 0.283 131 V C -0.270 175.936 176.094 0.186 0.000 1.023 131 V CA -0.862 61.547 62.300 0.183 0.000 0.857 131 V CB 2.133 34.075 31.823 0.198 0.000 0.985 131 V HN -0.083 nan 8.190 nan 0.000 0.443 132 L N 6.346 127.703 121.223 0.223 0.000 2.316 132 L HA 0.599 5.053 4.340 0.191 0.000 0.280 132 L C -1.030 175.946 176.870 0.175 0.000 1.006 132 L CA -0.233 54.712 54.840 0.175 0.000 0.836 132 L CB 1.083 43.222 42.059 0.133 0.000 1.221 132 L HN 0.551 nan 8.230 nan 0.000 0.418 133 F N 3.732 123.624 119.950 -0.097 0.000 2.371 133 F HA 0.377 5.016 4.527 0.187 0.000 0.363 133 F C 1.275 176.973 175.800 -0.171 0.000 1.122 133 F CA -0.231 57.512 58.000 -0.428 0.000 1.129 133 F CB 1.292 39.927 39.000 -0.610 0.000 1.173 133 F HN 0.691 nan 8.300 nan 0.000 0.489 134 T N 1.394 115.519 114.554 -0.716 0.000 3.100 134 T HA 0.289 4.753 4.350 0.191 0.000 0.253 134 T C 1.496 175.650 174.700 -0.909 0.000 1.118 134 T CA 0.629 62.373 62.100 -0.593 0.000 1.058 134 T CB -0.266 68.412 68.868 -0.316 0.000 0.953 134 T HN 1.349 nan 8.240 nan 0.000 0.515 135 G N 1.510 109.368 108.800 -1.570 0.000 2.234 135 G HA2 -0.247 3.827 3.960 0.191 0.000 0.235 135 G HA3 -0.247 3.827 3.960 0.191 0.000 0.235 135 G C 1.162 175.801 174.900 -0.436 0.000 0.997 135 G CA 0.243 44.770 45.100 -0.954 0.000 0.623 135 G HN 0.532 nan 8.290 nan 0.000 0.514 136 R N 0.561 120.843 120.500 -0.364 0.000 2.342 136 R HA 0.319 4.774 4.340 0.191 0.000 0.204 136 R C 0.907 177.303 176.300 0.160 0.000 0.882 136 R CA 1.117 57.230 56.100 0.022 0.000 1.041 136 R CB 0.620 30.929 30.300 0.015 0.000 1.188 136 R HN 0.717 nan 8.270 nan 0.000 0.598 137 E N -0.637 119.508 120.200 -0.091 0.000 2.435 137 E HA 0.222 4.687 4.350 0.191 0.000 0.277 137 E C -1.438 174.981 176.600 -0.301 0.000 1.106 137 E CA -0.785 55.601 56.400 -0.024 0.000 0.868 137 E CB 0.767 30.423 29.700 -0.074 0.000 1.454 137 E HN -0.196 nan 8.360 nan 0.000 0.452 138 F N 0.156 120.014 119.950 -0.153 0.000 2.492 138 F HA 0.600 5.261 4.527 0.224 0.000 0.327 138 F C -0.670 174.886 175.800 -0.406 0.000 1.079 138 F CA -0.641 57.278 58.000 -0.134 0.000 0.967 138 F CB 1.568 40.565 39.000 -0.005 0.000 1.169 138 F HN 0.302 nan 8.300 nan 0.000 0.472 139 F N 2.026 122.126 119.950 0.249 0.000 2.507 139 F HA 0.620 5.263 4.527 0.195 0.000 0.328 139 F C -0.798 175.092 175.800 0.149 0.000 1.136 139 F CA -1.054 57.035 58.000 0.147 0.000 0.930 139 F CB 1.847 40.878 39.000 0.051 0.000 1.166 139 F HN -0.021 nan 8.300 nan 0.000 0.436 140 V N 2.741 122.826 119.914 0.285 0.000 2.409 140 V HA 0.566 4.801 4.120 0.191 0.000 0.291 140 V C 0.316 176.500 176.094 0.150 0.000 1.020 140 V CA -0.945 61.468 62.300 0.188 0.000 0.848 140 V CB 1.558 33.461 31.823 0.133 0.000 0.990 140 V HN 0.879 nan 8.190 nan 0.000 0.430 141 G N 4.808 113.675 108.800 0.112 0.000 2.364 141 G HA2 0.490 4.565 3.960 0.191 0.000 0.267 141 G HA3 0.490 4.565 3.960 0.191 0.000 0.267 141 G C -0.443 174.487 174.900 0.051 0.000 1.233 141 G CA -0.421 44.727 45.100 0.079 0.000 0.885 141 G HN 0.639 nan 8.290 nan 0.000 0.490 142 L N 3.148 124.402 121.223 0.052 0.000 2.261 142 L HA 0.385 4.839 4.340 0.191 0.000 0.289 142 L C 0.734 177.610 176.870 0.009 0.000 1.059 142 L CA -0.339 54.519 54.840 0.031 0.000 0.816 142 L CB 0.671 42.754 42.059 0.039 0.000 1.191 142 L HN 0.736 nan 8.230 nan 0.000 0.431 143 S N 1.832 117.518 115.700 -0.023 0.000 2.998 143 S HA 0.375 4.960 4.470 0.191 0.000 0.323 143 S C 0.527 175.094 174.600 -0.055 0.000 1.141 143 S CA -0.782 57.386 58.200 -0.053 0.000 0.873 143 S CB 1.564 64.685 63.200 -0.131 0.000 1.315 143 S HN 0.391 nan 8.310 nan 0.000 0.637 144 K N 0.343 120.698 120.400 -0.074 0.000 2.288 144 K HA 0.194 4.629 4.320 0.191 0.000 0.201 144 K C 1.851 178.420 176.600 -0.053 0.000 1.048 144 K CA 1.155 57.411 56.287 -0.051 0.000 0.956 144 K CB -0.072 32.401 32.500 -0.045 0.000 0.746 144 K HN 0.422 nan 8.250 nan 0.000 0.461 145 R N -0.780 119.661 120.500 -0.099 0.000 2.175 145 R HA 0.163 4.617 4.340 0.191 0.000 0.202 145 R C 0.127 176.411 176.300 -0.027 0.000 1.018 145 R CA 0.589 56.652 56.100 -0.062 0.000 1.029 145 R CB 0.065 30.305 30.300 -0.100 0.000 0.959 145 R HN 0.004 nan 8.270 nan 0.000 0.480 146 T N 3.027 117.557 114.554 -0.041 0.000 2.770 146 T HA 0.271 4.735 4.350 0.191 0.000 0.283 146 T C -0.207 174.495 174.700 0.003 0.000 0.988 146 T CA -0.828 61.270 62.100 -0.003 0.000 0.957 146 T CB 1.379 70.254 68.868 0.011 0.000 0.930 146 T HN 0.211 nan 8.240 nan 0.000 0.443 147 N N 1.901 120.607 118.700 0.011 0.000 2.518 147 N HA 0.275 5.129 4.740 0.191 0.000 0.284 147 N C 1.074 176.596 175.510 0.019 0.000 1.230 147 N CA -0.921 52.137 53.050 0.013 0.000 0.941 147 N CB 0.564 39.057 38.487 0.010 0.000 1.219 147 N HN 0.272 nan 8.380 nan 0.000 0.560 148 Q N -0.204 119.608 119.800 0.020 0.000 2.112 148 Q HA -0.093 4.361 4.340 0.191 0.000 0.206 148 Q C 1.549 177.560 176.000 0.018 0.000 0.987 148 Q CA 1.860 57.677 55.803 0.023 0.000 0.858 148 Q CB -0.092 28.659 28.738 0.021 0.000 0.905 148 Q HN 0.515 nan 8.270 nan 0.000 0.420 149 R N -0.678 119.829 120.500 0.013 0.000 2.081 149 R HA -0.044 4.411 4.340 0.191 0.000 0.235 149 R C 2.222 178.525 176.300 0.007 0.000 1.131 149 R CA 1.369 57.474 56.100 0.008 0.000 0.960 149 R CB -1.246 29.058 30.300 0.006 0.000 0.856 149 R HN 0.509 nan 8.270 nan 0.000 0.436 150 G N 0.287 109.094 108.800 0.011 0.000 2.422 150 G HA2 -0.227 3.847 3.960 0.191 0.000 0.218 150 G HA3 -0.227 3.847 3.960 0.191 0.000 0.218 150 G C 1.577 176.485 174.900 0.012 0.000 1.146 150 G CA 0.974 46.081 45.100 0.012 0.000 0.769 150 G HN 0.440 nan 8.290 nan 0.000 0.547 151 A N 0.835 123.667 122.820 0.020 0.000 1.902 151 A HA -0.002 4.432 4.320 0.191 0.000 0.217 151 A C 2.151 179.742 177.584 0.011 0.000 1.181 151 A CA 1.876 53.927 52.037 0.024 0.000 0.623 151 A CB -0.375 18.649 19.000 0.040 0.000 0.818 151 A HN 0.450 nan 8.150 nan 0.000 0.443 152 E N -0.333 119.873 120.200 0.009 0.000 2.077 152 E HA -0.155 4.310 4.350 0.191 0.000 0.193 152 E C 1.866 178.457 176.600 -0.015 0.000 0.989 152 E CA 1.258 57.659 56.400 0.002 0.000 0.800 152 E CB -0.282 29.420 29.700 0.004 0.000 0.746 152 E HN 0.700 nan 8.360 nan 0.000 0.452 153 I N 0.974 121.531 120.570 -0.022 0.000 2.315 153 I HA -0.243 4.042 4.170 0.191 0.000 0.248 153 I C 2.533 178.606 176.117 -0.073 0.000 1.117 153 I CA 0.642 61.915 61.300 -0.045 0.000 1.404 153 I CB -0.110 37.866 38.000 -0.039 0.000 1.071 153 I HN 0.153 nan 8.210 nan 0.000 0.419 154 L N 0.815 122.009 121.223 -0.050 0.000 2.056 154 L HA -0.179 4.276 4.340 0.191 0.000 0.207 154 L C 2.721 179.557 176.870 -0.057 0.000 1.078 154 L CA 1.640 56.450 54.840 -0.050 0.000 0.749 154 L CB -0.288 41.753 42.059 -0.029 0.000 0.901 154 L HN 0.197 nan 8.230 nan 0.000 0.433 155 A N -0.792 122.004 122.820 -0.039 0.000 1.933 155 A HA -0.295 4.140 4.320 0.191 0.000 0.218 155 A C 2.141 179.719 177.584 -0.011 0.000 1.175 155 A CA 1.963 53.998 52.037 -0.004 0.000 0.628 155 A CB -0.806 18.204 19.000 0.017 0.000 0.814 155 A HN 0.648 nan 8.150 nan 0.000 0.444 156 D N -1.281 119.090 120.400 -0.048 0.000 2.317 156 D HA -0.079 4.676 4.640 0.191 0.000 0.211 156 D C 1.398 177.619 176.300 -0.131 0.000 0.966 156 D CA 1.516 55.478 54.000 -0.063 0.000 0.876 156 D CB 0.161 40.926 40.800 -0.058 0.000 0.927 156 D HN 0.377 nan 8.370 nan 0.000 0.519 157 T N -0.604 113.805 114.554 -0.242 0.000 2.937 157 T HA 0.017 4.482 4.350 0.191 0.000 0.260 157 T C 0.568 174.893 174.700 -0.625 0.000 1.051 157 T CA 0.518 62.318 62.100 -0.500 0.000 1.141 157 T CB -0.022 68.386 68.868 -0.768 0.000 0.879 157 T HN 0.082 nan 8.240 nan 0.000 0.459 158 F N 1.732 121.636 119.950 -0.077 0.000 2.434 158 F HA 0.430 5.077 4.527 0.201 0.000 0.316 158 F C 1.153 177.013 175.800 0.101 0.000 1.222 158 F CA -0.874 57.142 58.000 0.026 0.000 1.207 158 F CB 0.379 39.359 39.000 -0.033 0.000 1.466 158 F HN -0.146 nan 8.300 nan 0.000 0.545 159 K N -0.111 120.378 120.400 0.148 0.000 2.281 159 K HA -0.151 4.284 4.320 0.191 0.000 0.203 159 K C 0.803 177.472 176.600 0.114 0.000 1.046 159 K CA 1.078 57.429 56.287 0.107 0.000 0.938 159 K CB 0.040 32.565 32.500 0.041 0.000 0.737 159 K HN 0.405 nan 8.250 nan 0.000 0.458 160 D N -0.580 119.902 120.400 0.138 0.000 2.363 160 D HA -0.028 4.726 4.640 0.191 0.000 0.220 160 D C -0.257 175.907 176.300 -0.227 0.000 0.994 160 D CA 0.903 54.868 54.000 -0.057 0.000 0.890 160 D CB 0.184 40.904 40.800 -0.134 0.000 0.906 160 D HN 0.136 nan 8.370 nan 0.000 0.530 161 Y N -0.292 120.165 120.300 0.262 0.000 2.499 161 Y HA 0.521 5.086 4.550 0.025 0.000 0.347 161 Y C 0.246 176.298 175.900 0.253 0.000 0.987 161 Y CA -1.384 56.897 58.100 0.300 0.000 1.044 161 Y CB 1.509 40.279 38.460 0.515 0.000 1.245 161 Y HN -0.261 nan 8.280 nan 0.000 0.461 162 A N 1.580 124.602 122.820 0.336 0.000 2.351 162 A HA 0.649 5.084 4.320 0.191 0.000 0.257 162 A C -0.958 176.754 177.584 0.213 0.000 1.087 162 A CA -0.366 51.790 52.037 0.199 0.000 0.798 162 A CB 0.248 19.314 19.000 0.111 0.000 1.033 162 A HN 0.510 nan 8.150 nan 0.000 0.488 163 V N 1.973 121.966 119.914 0.132 0.000 2.525 163 V HA 0.496 4.730 4.120 0.191 0.000 0.299 163 V C -0.184 175.945 176.094 0.059 0.000 1.034 163 V CA -0.383 61.979 62.300 0.105 0.000 0.863 163 V CB 1.636 33.513 31.823 0.090 0.000 0.999 163 V HN 0.908 nan 8.190 nan 0.000 0.423 164 S N 2.466 118.183 115.700 0.028 0.000 2.536 164 S HA 0.774 5.359 4.470 0.191 0.000 0.298 164 S C 0.051 174.778 174.600 0.212 0.000 1.083 164 S CA -0.738 57.538 58.200 0.125 0.000 0.995 164 S CB 2.137 65.454 63.200 0.194 0.000 1.058 164 S HN 0.914 nan 8.310 nan 0.000 0.488 165 T N -1.070 113.595 114.554 0.185 0.000 2.943 165 T HA 0.789 5.254 4.350 0.191 0.000 0.284 165 T C -0.531 174.275 174.700 0.177 0.000 1.015 165 T CA -0.855 61.348 62.100 0.171 0.000 1.042 165 T CB 1.501 70.436 68.868 0.111 0.000 1.055 165 T HN 0.539 nan 8.240 nan 0.000 0.500 166 V N 2.116 122.121 119.914 0.152 0.000 2.777 166 V HA 0.545 4.780 4.120 0.191 0.000 0.306 166 V C -2.975 173.178 176.094 0.099 0.000 1.112 166 V CA -2.408 59.964 62.300 0.120 0.000 0.917 166 V CB 2.185 34.078 31.823 0.117 0.000 1.018 166 V HN 0.819 nan 8.190 nan 0.000 0.426 167 P HA 0.252 nan 4.420 nan 0.000 0.265 167 P C -1.190 176.162 177.300 0.087 0.000 1.193 167 P CA 0.249 63.386 63.100 0.062 0.000 0.765 167 P CB 0.756 32.480 31.700 0.039 0.000 0.823 168 V N 2.808 122.770 119.914 0.080 0.000 2.588 168 V HA 0.688 4.923 4.120 0.191 0.000 0.304 168 V C 0.283 176.415 176.094 0.063 0.000 1.042 168 V CA -0.666 61.704 62.300 0.117 0.000 0.877 168 V CB 1.761 33.645 31.823 0.102 0.000 0.996 168 V HN 0.648 nan 8.190 nan 0.000 0.425 169 A N 2.967 125.828 122.820 0.068 0.000 2.326 169 A HA 0.874 5.309 4.320 0.191 0.000 0.303 169 A C 0.591 178.194 177.584 0.032 0.000 1.164 169 A CA 0.657 52.713 52.037 0.032 0.000 0.929 169 A CB 0.334 19.342 19.000 0.013 0.000 1.363 169 A HN 1.762 nan 8.150 nan 0.000 0.498 170 D N -1.529 118.882 120.400 0.018 0.000 3.215 170 D HA -0.010 4.745 4.640 0.191 0.000 0.194 170 D C 1.210 177.517 176.300 0.012 0.000 1.369 170 D CA 1.837 55.847 54.000 0.017 0.000 1.068 170 D CB -1.461 39.355 40.800 0.027 0.000 0.604 170 D HN 2.049 nan 8.370 nan 0.000 0.683 171 G N -0.561 108.253 108.800 0.023 0.000 3.702 171 G HA2 0.510 4.585 3.960 0.191 0.000 0.288 171 G HA3 0.510 4.585 3.960 0.191 0.000 0.288 171 G C 0.528 175.455 174.900 0.045 0.000 1.193 171 G CA 0.381 45.493 45.100 0.020 0.000 0.952 171 G HN 0.776 nan 8.290 nan 0.000 0.544 172 L N -0.514 120.737 121.223 0.047 0.000 2.454 172 L HA 0.578 5.033 4.340 0.191 0.000 0.256 172 L C 0.133 177.010 176.870 0.013 0.000 1.136 172 L CA -1.046 53.854 54.840 0.099 0.000 0.804 172 L CB 1.036 43.195 42.059 0.167 0.000 1.181 172 L HN 0.124 nan 8.230 nan 0.000 0.469 173 H N -1.004 118.046 119.070 -0.033 0.000 2.834 173 H HA 0.225 4.895 4.556 0.190 0.000 0.369 173 H C 0.290 175.491 175.328 -0.212 0.000 1.174 173 H CA -0.706 55.295 56.048 -0.080 0.000 1.165 173 H CB 1.717 31.423 29.762 -0.093 0.000 1.820 173 H HN 0.397 nan 8.280 nan 0.000 0.558 174 L N 1.154 122.311 121.223 -0.110 0.000 2.013 174 L HA -0.119 4.335 4.340 0.191 0.000 0.212 174 L C 1.053 177.501 176.870 -0.703 0.000 1.073 174 L CA 1.967 56.578 54.840 -0.382 0.000 0.753 174 L CB -0.352 41.626 42.059 -0.135 0.000 0.890 174 L HN 0.522 nan 8.230 nan 0.000 0.432 175 K N -0.781 119.420 120.400 -0.330 0.000 2.589 175 K HA 0.101 4.535 4.320 0.191 0.000 0.204 175 K C 1.514 177.958 176.600 -0.261 0.000 1.029 175 K CA 0.382 56.496 56.287 -0.289 0.000 1.177 175 K CB -0.039 32.389 32.500 -0.120 0.000 0.902 175 K HN 0.290 nan 8.250 nan 0.000 0.501 176 S N 0.494 115.996 115.700 -0.330 0.000 2.527 176 S HA -0.011 4.574 4.470 0.191 0.000 0.222 176 S C 0.701 175.281 174.600 -0.032 0.000 0.985 176 S CA 0.369 58.496 58.200 -0.122 0.000 0.921 176 S CB 0.028 63.236 63.200 0.013 0.000 0.772 176 S HN 0.515 nan 8.310 nan 0.000 0.529 177 F N -0.245 119.697 119.950 -0.013 0.000 2.936 177 F HA 0.564 5.206 4.527 0.191 0.000 0.334 177 F C -0.048 175.729 175.800 -0.038 0.000 1.170 177 F CA -1.769 56.211 58.000 -0.034 0.000 1.104 177 F CB -0.547 38.429 39.000 -0.040 0.000 1.216 177 F HN 0.214 nan 8.300 nan 0.000 0.518 178 C N 0.026 119.261 119.300 -0.109 0.000 3.312 178 C HA 0.916 5.490 4.460 0.191 0.000 0.332 178 C C -0.676 174.275 174.990 -0.065 0.000 1.340 178 C CA -0.379 58.614 59.018 -0.041 0.000 1.265 178 C CB 1.389 29.113 27.740 -0.027 0.000 1.563 178 C HN 1.117 nan 8.230 nan 0.000 0.471 179 S N 1.108 116.797 115.700 -0.018 0.000 2.686 179 S HA 0.569 5.153 4.470 0.191 0.000 0.273 179 S C -1.315 173.308 174.600 0.038 0.000 1.060 179 S CA -0.756 57.455 58.200 0.019 0.000 0.845 179 S CB 0.601 63.834 63.200 0.056 0.000 1.086 179 S HN 1.123 nan 8.310 nan 0.000 0.461 180 M N 1.765 121.416 119.600 0.085 0.000 2.200 180 M HA 0.509 5.104 4.480 0.191 0.000 0.355 180 M C 1.086 177.477 176.300 0.151 0.000 1.283 180 M CA -0.187 55.171 55.300 0.098 0.000 1.124 180 M CB 0.484 33.237 32.600 0.256 0.000 1.625 180 M HN 1.094 nan 8.290 nan 0.000 0.463 181 A N 2.143 124.995 122.820 0.054 0.000 2.390 181 A HA 0.613 5.048 4.320 0.191 0.000 0.232 181 A C 0.846 178.358 177.584 -0.121 0.000 1.233 181 A CA 0.574 52.667 52.037 0.093 0.000 0.907 181 A CB 0.196 19.248 19.000 0.087 0.000 0.967 181 A HN 0.926 nan 8.150 nan 0.000 0.512 182 G N -1.195 107.347 108.800 -0.430 0.000 2.315 182 G HA2 0.411 4.485 3.960 0.191 0.000 0.294 182 G HA3 0.411 4.485 3.960 0.191 0.000 0.294 182 G C -3.601 171.005 174.900 -0.490 0.000 1.300 182 G CA -0.774 43.768 45.100 -0.929 0.000 0.843 182 G HN -0.137 nan 8.290 nan 0.000 0.527 183 P HA 0.131 nan 4.420 nan 0.000 0.262 183 P C 0.592 177.746 177.300 -0.243 0.000 1.199 183 P CA 0.641 63.591 63.100 -0.250 0.000 0.763 183 P CB 0.367 32.080 31.700 0.020 0.000 0.790 184 N N 0.755 119.274 118.700 -0.303 0.000 2.713 184 N HA -0.232 4.622 4.740 0.191 0.000 0.251 184 N C -0.896 174.624 175.510 0.017 0.000 1.117 184 N CA 0.123 53.148 53.050 -0.043 0.000 0.770 184 N CB -0.573 37.894 38.487 -0.033 0.000 1.137 184 N HN 0.234 nan 8.380 nan 0.000 0.566 185 L N 1.895 123.050 121.223 -0.112 0.000 2.316 185 L HA 0.574 5.028 4.340 0.191 0.000 0.280 185 L C -0.550 176.252 176.870 -0.114 0.000 1.006 185 L CA -0.520 54.262 54.840 -0.096 0.000 0.836 185 L CB 1.311 43.293 42.059 -0.128 0.000 1.221 185 L HN 0.043 nan 8.230 nan 0.000 0.418 186 I N 5.227 125.733 120.570 -0.107 0.000 2.321 186 I HA 0.504 4.789 4.170 0.191 0.000 0.291 186 I C 0.415 176.482 176.117 -0.083 0.000 0.998 186 I CA -0.625 60.597 61.300 -0.131 0.000 1.227 186 I CB 1.663 39.533 38.000 -0.216 0.000 1.368 186 I HN 0.763 nan 8.210 nan 0.000 0.466 187 A N 7.348 130.145 122.820 -0.038 0.000 2.409 187 A HA 0.629 5.064 4.320 0.191 0.000 0.262 187 A C -0.663 176.909 177.584 -0.019 0.000 1.113 187 A CA -0.058 51.966 52.037 -0.021 0.000 0.790 187 A CB 0.420 19.472 19.000 0.088 0.000 1.046 187 A HN 0.626 nan 8.150 nan 0.000 0.496 188 I N 1.591 122.137 120.570 -0.040 0.000 2.686 188 I HA 0.652 4.937 4.170 0.191 0.000 0.295 188 I C 0.613 176.721 176.117 -0.016 0.000 1.114 188 I CA 0.001 61.301 61.300 -0.001 0.000 1.038 188 I CB 2.053 40.037 38.000 -0.026 0.000 1.238 188 I HN 0.738 nan 8.210 nan 0.000 0.420 189 G N 3.089 111.907 108.800 0.030 0.000 2.653 189 G HA2 0.362 4.436 3.960 0.191 0.000 0.265 189 G HA3 0.362 4.436 3.960 0.191 0.000 0.265 189 G C 0.063 174.924 174.900 -0.064 0.000 1.237 189 G CA -0.102 44.989 45.100 -0.016 0.000 0.946 189 G HN 0.628 nan 8.290 nan 0.000 0.522 190 S N -0.894 114.762 115.700 -0.072 0.000 2.539 190 S HA 0.162 4.747 4.470 0.191 0.000 0.221 190 S C 1.405 175.951 174.600 -0.090 0.000 0.987 190 S CA 0.132 58.285 58.200 -0.079 0.000 0.929 190 S CB 0.061 63.222 63.200 -0.064 0.000 0.832 190 S HN 0.918 nan 8.310 nan 0.000 0.492 191 S N 1.372 117.007 115.700 -0.108 0.000 2.589 191 S HA 0.210 4.795 4.470 0.191 0.000 0.265 191 S C 1.002 175.513 174.600 -0.149 0.000 1.342 191 S CA -0.470 57.659 58.200 -0.117 0.000 1.005 191 S CB 0.778 63.903 63.200 -0.126 0.000 0.909 191 S HN 0.383 nan 8.310 nan 0.000 0.555 192 E N 1.105 121.229 120.200 -0.126 0.000 2.070 192 E HA -0.168 4.297 4.350 0.191 0.000 0.197 192 E C 2.021 178.512 176.600 -0.181 0.000 1.004 192 E CA 1.672 57.998 56.400 -0.125 0.000 0.805 192 E CB -0.357 29.287 29.700 -0.093 0.000 0.744 192 E HN 0.767 nan 8.360 nan 0.000 0.451 193 S N 0.332 115.894 115.700 -0.229 0.000 2.353 193 S HA -0.202 4.383 4.470 0.191 0.000 0.222 193 S C 2.054 176.311 174.600 -0.573 0.000 1.035 193 S CA 1.129 59.125 58.200 -0.340 0.000 1.025 193 S CB -0.371 62.621 63.200 -0.347 0.000 0.902 193 S HN 0.489 nan 8.310 nan 0.000 0.440 194 A N 1.573 123.971 122.820 -0.703 0.000 1.883 194 A HA -0.183 4.252 4.320 0.191 0.000 0.217 194 A C 2.171 179.535 177.584 -0.367 0.000 1.186 194 A CA 1.430 52.989 52.037 -0.797 0.000 0.624 194 A CB -0.623 18.124 19.000 -0.422 0.000 0.822 194 A HN 0.404 nan 8.150 nan 0.000 0.444 195 Q N -0.141 119.511 119.800 -0.245 0.000 2.119 195 Q HA -0.123 4.332 4.340 0.191 0.000 0.201 195 Q C 2.001 177.918 176.000 -0.139 0.000 0.972 195 Q CA 1.482 57.192 55.803 -0.155 0.000 0.847 195 Q CB -0.334 28.331 28.738 -0.121 0.000 0.903 195 Q HN 0.715 nan 8.270 nan 0.000 0.433 196 K N 0.493 120.798 120.400 -0.158 0.000 2.026 196 K HA -0.081 4.353 4.320 0.191 0.000 0.208 196 K C 2.127 178.666 176.600 -0.100 0.000 1.048 196 K CA 1.184 57.401 56.287 -0.115 0.000 0.929 196 K CB -0.158 32.275 32.500 -0.112 0.000 0.713 196 K HN 0.120 nan 8.250 nan 0.000 0.439 197 A N 1.685 124.428 122.820 -0.128 0.000 1.877 197 A HA -0.172 4.263 4.320 0.191 0.000 0.216 197 A C 2.145 179.686 177.584 -0.071 0.000 1.186 197 A CA 1.238 53.246 52.037 -0.047 0.000 0.620 197 A CB -0.617 18.427 19.000 0.073 0.000 0.822 197 A HN 0.248 nan 8.150 nan 0.000 0.443 198 L N -0.021 121.150 121.223 -0.087 0.000 2.012 198 L HA -0.188 4.267 4.340 0.191 0.000 0.210 198 L C 2.219 179.020 176.870 -0.115 0.000 1.073 198 L CA 2.417 57.187 54.840 -0.118 0.000 0.748 198 L CB -0.552 41.449 42.059 -0.097 0.000 0.891 198 L HN 0.368 nan 8.230 nan 0.000 0.431 199 K N -0.521 119.828 120.400 -0.084 0.000 2.103 199 K HA -0.153 4.282 4.320 0.191 0.000 0.207 199 K C 2.089 178.662 176.600 -0.046 0.000 1.048 199 K CA 1.905 58.157 56.287 -0.059 0.000 0.930 199 K CB -0.318 32.151 32.500 -0.050 0.000 0.716 199 K HN 0.401 nan 8.250 nan 0.000 0.444 200 I N 0.814 121.355 120.570 -0.048 0.000 2.179 200 I HA -0.296 3.989 4.170 0.191 0.000 0.242 200 I C 2.432 178.537 176.117 -0.020 0.000 1.088 200 I CA 1.298 62.588 61.300 -0.016 0.000 1.357 200 I CB -0.217 37.782 38.000 -0.001 0.000 1.051 200 I HN 0.198 nan 8.210 nan 0.000 0.409 201 M N -0.252 119.257 119.600 -0.151 0.000 2.117 201 M HA -0.222 4.373 4.480 0.191 0.000 0.262 201 M C 2.404 178.660 176.300 -0.073 0.000 1.065 201 M CA 1.633 56.717 55.300 -0.361 0.000 1.114 201 M CB -0.456 31.539 32.600 -1.008 0.000 1.361 201 M HN 0.244 nan 8.290 nan 0.000 0.408 202 Q N 0.121 119.889 119.800 -0.052 0.000 2.084 202 Q HA -0.198 4.256 4.340 0.191 0.000 0.202 202 Q C 2.052 178.095 176.000 0.072 0.000 0.978 202 Q CA 1.345 57.176 55.803 0.047 0.000 0.844 202 Q CB -0.550 28.187 28.738 -0.001 0.000 0.898 202 Q HN 0.543 nan 8.270 nan 0.000 0.426 203 Q N 0.390 120.220 119.800 0.050 0.000 2.119 203 Q HA -0.056 4.399 4.340 0.191 0.000 0.201 203 Q C 1.933 177.990 176.000 0.095 0.000 0.972 203 Q CA 1.125 56.961 55.803 0.056 0.000 0.847 203 Q CB -0.010 28.750 28.738 0.037 0.000 0.903 203 Q HN 0.418 nan 8.270 nan 0.000 0.433 204 M N -0.136 119.552 119.600 0.148 0.000 2.349 204 M HA -0.011 4.583 4.480 0.191 0.000 0.266 204 M C 1.308 177.735 176.300 0.212 0.000 1.076 204 M CA 0.165 55.578 55.300 0.187 0.000 1.126 204 M CB 0.057 32.811 32.600 0.257 0.000 1.392 204 M HN -0.061 nan 8.290 nan 0.000 0.440 205 S N 0.697 116.566 115.700 0.281 0.000 2.585 205 S HA -0.007 4.578 4.470 0.191 0.000 0.273 205 S C 0.640 175.326 174.600 0.143 0.000 1.339 205 S CA -0.505 57.857 58.200 0.269 0.000 1.028 205 S CB 0.610 64.074 63.200 0.440 0.000 0.906 205 S HN 0.224 nan 8.310 nan 0.000 0.528 206 D N 0.858 121.325 120.400 0.112 0.000 2.347 206 D HA 0.065 4.820 4.640 0.191 0.000 0.215 206 D C 0.068 176.425 176.300 0.094 0.000 0.976 206 D CA 0.952 54.999 54.000 0.078 0.000 0.884 206 D CB -0.026 40.809 40.800 0.057 0.000 0.915 206 D HN 0.631 nan 8.370 nan 0.000 0.526 207 H N -0.391 118.631 119.070 -0.081 0.000 2.865 207 H HA 0.399 5.074 4.556 0.198 0.000 0.362 207 H C -0.856 174.323 175.328 -0.249 0.000 1.114 207 H CA -0.901 55.038 56.048 -0.181 0.000 1.208 207 H CB 1.152 30.753 29.762 -0.268 0.000 1.727 207 H HN -0.334 nan 8.280 nan 0.000 0.534 208 R N 3.155 123.210 120.500 -0.742 0.000 2.491 208 R HA 0.237 4.691 4.340 0.191 0.000 0.283 208 R C -1.213 174.690 176.300 -0.661 0.000 1.072 208 R CA 0.151 55.946 56.100 -0.508 0.000 1.048 208 R CB -0.046 30.042 30.300 -0.353 0.000 0.983 208 R HN 0.536 nan 8.270 nan 0.000 0.450 209 Y N 1.476 121.633 120.300 -0.239 0.000 2.419 209 Y HA 0.267 4.919 4.550 0.171 0.000 0.328 209 Y C 0.401 176.210 175.900 -0.152 0.000 1.162 209 Y CA -0.420 57.576 58.100 -0.173 0.000 1.174 209 Y CB 1.200 39.589 38.460 -0.117 0.000 1.228 209 Y HN 0.549 nan 8.280 nan 0.000 0.473 210 D N 1.779 122.204 120.400 0.042 0.000 2.329 210 D HA 0.248 5.003 4.640 0.191 0.000 0.246 210 D C -0.598 175.691 176.300 -0.018 0.000 1.111 210 D CA -0.304 53.686 54.000 -0.016 0.000 0.941 210 D CB 1.291 42.072 40.800 -0.032 0.000 1.169 210 D HN 0.544 nan 8.370 nan 0.000 0.441 211 K N -0.327 120.042 120.400 -0.051 0.000 2.482 211 K HA 0.637 5.072 4.320 0.191 0.000 0.257 211 K C -1.546 174.996 176.600 -0.096 0.000 0.969 211 K CA -1.016 55.228 56.287 -0.072 0.000 0.842 211 K CB 1.693 34.151 32.500 -0.071 0.000 1.359 211 K HN 0.170 nan 8.250 nan 0.000 0.441 212 L N 1.701 122.854 121.223 -0.117 0.000 2.388 212 L HA 0.342 4.797 4.340 0.191 0.000 0.267 212 L C -1.303 175.460 176.870 -0.178 0.000 0.995 212 L CA 0.123 54.863 54.840 -0.167 0.000 0.864 212 L CB 1.661 43.598 42.059 -0.204 0.000 1.216 212 L HN 0.797 nan 8.230 nan 0.000 0.430 213 T N 4.468 118.926 114.554 -0.160 0.000 2.780 213 T HA 0.561 5.025 4.350 0.191 0.000 0.294 213 T C -0.097 174.499 174.700 -0.173 0.000 0.949 213 T CA -0.301 61.714 62.100 -0.141 0.000 1.074 213 T CB 0.916 69.720 68.868 -0.106 0.000 0.910 213 T HN 0.467 nan 8.240 nan 0.000 0.501 214 V N 2.336 122.152 119.914 -0.165 0.000 2.715 214 V HA 0.516 4.751 4.120 0.191 0.000 0.310 214 V C -2.337 173.698 176.094 -0.098 0.000 1.054 214 V CA -2.632 59.569 62.300 -0.165 0.000 0.928 214 V CB 1.778 33.479 31.823 -0.204 0.000 1.007 214 V HN 0.382 nan 8.190 nan 0.000 0.437 215 P HA -0.019 nan 4.420 nan 0.000 0.218 215 P C -0.095 177.184 177.300 -0.034 0.000 1.149 215 P CA 1.237 64.313 63.100 -0.040 0.000 0.817 215 P CB 0.109 31.802 31.700 -0.012 0.000 0.785 216 D N -0.302 120.063 120.400 -0.058 0.000 2.392 216 D HA 0.058 4.813 4.640 0.191 0.000 0.228 216 D C 0.247 176.454 176.300 -0.154 0.000 1.074 216 D CA -0.291 53.641 54.000 -0.114 0.000 0.838 216 D CB 1.324 41.990 40.800 -0.224 0.000 1.067 216 D HN -0.088 nan 8.370 nan 0.000 0.511 217 D N 1.719 122.070 120.400 -0.081 0.000 2.154 217 D HA -0.183 4.571 4.640 0.191 0.000 0.190 217 D C 2.010 178.285 176.300 -0.043 0.000 1.003 217 D CA 1.057 55.050 54.000 -0.013 0.000 0.849 217 D CB 0.110 40.937 40.800 0.045 0.000 0.942 217 D HN 0.489 nan 8.370 nan 0.000 0.446 218 I N 0.491 120.980 120.570 -0.135 0.000 2.335 218 I HA -0.269 4.016 4.170 0.191 0.000 0.251 218 I C 2.124 178.112 176.117 -0.214 0.000 1.129 218 I CA 1.026 62.230 61.300 -0.159 0.000 1.402 218 I CB -0.213 37.690 38.000 -0.161 0.000 1.069 218 I HN -0.027 nan 8.210 nan 0.000 0.424 219 A N 0.415 123.004 122.820 -0.384 0.000 2.209 219 A HA 0.140 4.574 4.320 0.191 0.000 0.212 219 A C 2.296 179.931 177.584 0.086 0.000 1.158 219 A CA 1.110 53.040 52.037 -0.178 0.000 0.742 219 A CB -0.464 18.404 19.000 -0.220 0.000 0.790 219 A HN 0.414 nan 8.150 nan 0.000 0.472 220 A N -0.175 122.667 122.820 0.036 0.000 2.206 220 A HA 0.025 4.460 4.320 0.191 0.000 0.211 220 A C 1.049 178.700 177.584 0.111 0.000 1.158 220 A CA 0.177 52.273 52.037 0.098 0.000 0.761 220 A CB -0.312 18.722 19.000 0.057 0.000 0.801 220 A HN 0.457 nan 8.150 nan 0.000 0.473 221 N N 0.995 119.736 118.700 0.069 0.000 2.437 221 N HA 0.309 5.164 4.740 0.191 0.000 0.243 221 N C -0.529 175.026 175.510 0.074 0.000 1.041 221 N CA 0.217 53.297 53.050 0.050 0.000 0.940 221 N CB 0.689 39.180 38.487 0.007 0.000 1.133 221 N HN 0.511 nan 8.380 nan 0.000 0.506 222 C N 2.636 121.990 119.300 0.091 0.000 3.108 222 C HA 0.708 5.283 4.460 0.191 0.000 0.321 222 C C -0.181 174.866 174.990 0.096 0.000 1.357 222 C CA -1.042 58.013 59.018 0.061 0.000 1.562 222 C CB 0.537 28.282 27.740 0.009 0.000 2.003 222 C HN 0.553 nan 8.230 nan 0.000 0.460 223 I N 1.632 122.250 120.570 0.081 0.000 2.389 223 I HA 0.342 4.627 4.170 0.191 0.000 0.288 223 I C -1.215 174.975 176.117 0.121 0.000 0.999 223 I CA -0.275 61.077 61.300 0.087 0.000 1.129 223 I CB 1.367 39.381 38.000 0.024 0.000 1.288 223 I HN 0.780 nan 8.210 nan 0.000 0.444 224 Y N 7.827 128.160 120.300 0.056 0.000 2.341 224 Y HA 0.731 5.392 4.550 0.185 0.000 0.337 224 Y C -1.431 174.473 175.900 0.006 0.000 1.014 224 Y CA -0.616 57.534 58.100 0.084 0.000 1.111 224 Y CB 1.078 39.644 38.460 0.176 0.000 1.194 224 Y HN 0.389 nan 8.280 nan 0.000 0.462 225 L N 6.020 126.693 121.223 -0.917 0.000 2.422 225 L HA 0.377 4.832 4.340 0.191 0.000 0.264 225 L C -1.007 175.361 176.870 -0.837 0.000 0.984 225 L CA -0.945 53.458 54.840 -0.728 0.000 0.819 225 L CB 2.116 43.962 42.059 -0.356 0.000 1.330 225 L HN 0.644 nan 8.230 nan 0.000 0.410 226 N N 3.958 122.337 118.700 -0.535 0.000 2.501 226 N HA 0.355 5.209 4.740 0.191 0.000 0.245 226 N C -1.298 174.093 175.510 -0.199 0.000 0.974 226 N CA -0.387 52.488 53.050 -0.291 0.000 0.941 226 N CB 0.924 39.351 38.487 -0.100 0.000 1.122 226 N HN 0.380 nan 8.380 nan 0.000 0.507 227 I N 4.009 124.474 120.570 -0.176 0.000 2.412 227 I HA 0.403 4.688 4.170 0.191 0.000 0.296 227 I C -2.068 173.989 176.117 -0.100 0.000 0.987 227 I CA -2.515 58.707 61.300 -0.130 0.000 1.180 227 I CB 1.229 39.154 38.000 -0.126 0.000 1.340 227 I HN 0.257 nan 8.210 nan 0.000 0.455 228 P HA 0.095 nan 4.420 nan 0.000 0.264 228 P C 0.195 177.460 177.300 -0.058 0.000 1.193 228 P CA 0.488 63.551 63.100 -0.062 0.000 0.763 228 P CB 0.273 31.942 31.700 -0.051 0.000 0.810 229 N N 1.479 120.147 118.700 -0.052 0.000 2.863 229 N HA -0.186 4.669 4.740 0.191 0.000 0.245 229 N C 0.449 175.931 175.510 -0.047 0.000 1.001 229 N CA 1.378 54.401 53.050 -0.044 0.000 0.901 229 N CB -0.836 37.629 38.487 -0.037 0.000 1.124 229 N HN 0.573 nan 8.380 nan 0.000 0.582 230 K N -0.972 119.391 120.400 -0.062 0.000 2.556 230 K HA 0.309 4.744 4.320 0.191 0.000 0.201 230 K C 1.215 177.766 176.600 -0.081 0.000 1.423 230 K CA 0.579 56.830 56.287 -0.059 0.000 1.010 230 K CB 1.005 33.469 32.500 -0.061 0.000 1.409 230 K HN 0.230 nan 8.250 nan 0.000 0.538 231 G N 2.024 110.752 108.800 -0.120 0.000 2.498 231 G HA2 -0.259 3.816 3.960 0.191 0.000 0.251 231 G HA3 -0.259 3.816 3.960 0.191 0.000 0.251 231 G C -0.707 174.075 174.900 -0.196 0.000 1.170 231 G CA -0.221 44.758 45.100 -0.202 0.000 0.944 231 G HN 0.313 nan 8.290 nan 0.000 0.567 232 H N 0.438 119.450 119.070 -0.095 0.000 3.046 232 H HA 0.404 5.070 4.556 0.184 0.000 0.303 232 H C 0.328 175.575 175.328 -0.136 0.000 1.002 232 H CA 0.886 56.834 56.048 -0.167 0.000 1.460 232 H CB 0.341 29.774 29.762 -0.548 0.000 1.493 232 H HN 0.513 nan 8.280 nan 0.000 0.559 233 V N 5.852 125.734 119.914 -0.053 0.000 2.709 233 V HA 0.361 4.596 4.120 0.191 0.000 0.308 233 V C -0.129 175.998 176.094 0.055 0.000 1.062 233 V CA -0.792 61.497 62.300 -0.019 0.000 0.901 233 V CB 2.860 34.609 31.823 -0.122 0.000 1.003 233 V HN 0.558 nan 8.190 nan 0.000 0.425 234 L N 4.818 126.137 121.223 0.160 0.000 2.470 234 L HA 0.618 5.073 4.340 0.191 0.000 0.268 234 L C -1.786 175.133 176.870 0.082 0.000 0.964 234 L CA -0.585 54.370 54.840 0.191 0.000 0.839 234 L CB 1.859 44.130 42.059 0.355 0.000 1.276 234 L HN 0.511 nan 8.230 nan 0.000 0.403 235 L N 5.708 126.929 121.223 -0.003 0.000 2.264 235 L HA 0.523 4.977 4.340 0.191 0.000 0.289 235 L C 0.039 176.841 176.870 -0.114 0.000 1.044 235 L CA -0.082 54.700 54.840 -0.096 0.000 0.807 235 L CB 0.861 42.859 42.059 -0.101 0.000 1.192 235 L HN 0.528 nan 8.230 nan 0.000 0.425 236 H N 1.881 120.832 119.070 -0.199 0.000 2.894 236 H HA 0.614 5.284 4.556 0.190 0.000 0.368 236 H C -0.588 174.670 175.328 -0.117 0.000 1.181 236 H CA -1.271 54.578 56.048 -0.332 0.000 1.146 236 H CB 1.024 30.284 29.762 -0.837 0.000 1.839 236 H HN 0.287 nan 8.280 nan 0.000 0.557 237 R N 1.151 121.710 120.500 0.098 0.000 2.734 237 R HA 0.079 4.534 4.340 0.191 0.000 0.266 237 R C 0.632 177.073 176.300 0.235 0.000 1.044 237 R CA 0.124 56.333 56.100 0.182 0.000 1.128 237 R CB 0.208 30.709 30.300 0.334 0.000 1.010 237 R HN 0.870 nan 8.270 nan 0.000 0.461 238 T N -1.129 113.514 114.554 0.148 0.000 2.828 238 T HA 0.176 4.640 4.350 0.191 0.000 0.290 238 T C -1.695 173.102 174.700 0.161 0.000 1.019 238 T CA -1.509 60.666 62.100 0.124 0.000 1.031 238 T CB 0.980 69.877 68.868 0.048 0.000 1.001 238 T HN 0.206 nan 8.240 nan 0.000 0.531 239 P HA -0.044 nan 4.420 nan 0.000 0.218 239 P C 1.426 178.760 177.300 0.057 0.000 1.149 239 P CA 0.915 64.084 63.100 0.113 0.000 0.817 239 P CB 0.073 31.830 31.700 0.094 0.000 0.785 240 E N 0.139 120.356 120.200 0.027 0.000 2.106 240 E HA -0.207 4.258 4.350 0.191 0.000 0.192 240 E C 1.650 178.202 176.600 -0.081 0.000 0.984 240 E CA 1.103 57.493 56.400 -0.016 0.000 0.806 240 E CB -0.113 29.578 29.700 -0.015 0.000 0.750 240 E HN 0.286 nan 8.360 nan 0.000 0.458 241 E N -1.017 119.122 120.200 -0.102 0.000 2.033 241 E HA -0.092 4.372 4.350 0.191 0.000 0.189 241 E C -0.096 176.116 176.600 -0.645 0.000 0.979 241 E CA 0.775 56.970 56.400 -0.343 0.000 0.802 241 E CB 0.221 29.800 29.700 -0.201 0.000 0.763 241 E HN 0.267 nan 8.360 nan 0.000 0.449 242 Y N -0.100 120.245 120.300 0.075 0.000 2.563 242 Y HA 0.169 4.835 4.550 0.193 0.000 0.351 242 Y C -1.951 173.998 175.900 0.082 0.000 1.087 242 Y CA -1.743 56.403 58.100 0.077 0.000 1.272 242 Y CB 1.426 39.944 38.460 0.096 0.000 1.095 242 Y HN 0.043 nan 8.280 nan 0.000 0.620 243 P HA -0.195 nan 4.420 nan 0.000 0.215 243 P C 0.853 178.216 177.300 0.105 0.000 1.153 243 P CA 1.698 64.863 63.100 0.108 0.000 0.853 243 P CB 0.659 32.396 31.700 0.061 0.000 0.788 244 E N -0.074 120.188 120.200 0.103 0.000 2.204 244 E HA -0.050 4.415 4.350 0.191 0.000 0.194 244 E C 2.212 178.845 176.600 0.054 0.000 0.989 244 E CA 0.862 57.302 56.400 0.066 0.000 0.824 244 E CB -0.754 28.980 29.700 0.057 0.000 0.756 244 E HN 0.294 nan 8.360 nan 0.000 0.477 245 S N 0.523 116.288 115.700 0.108 0.000 2.421 245 S HA 0.076 4.661 4.470 0.191 0.000 0.224 245 S C 2.023 176.691 174.600 0.113 0.000 1.035 245 S CA 0.603 58.846 58.200 0.071 0.000 0.953 245 S CB 0.067 63.339 63.200 0.120 0.000 0.810 245 S HN 0.373 nan 8.310 nan 0.000 0.497 246 A N 2.124 125.062 122.820 0.197 0.000 1.940 246 A HA -0.139 4.295 4.320 0.191 0.000 0.219 246 A C 1.963 179.588 177.584 0.069 0.000 1.176 246 A CA 1.466 53.617 52.037 0.190 0.000 0.631 246 A CB -0.441 18.686 19.000 0.212 0.000 0.814 246 A HN 0.432 nan 8.150 nan 0.000 0.446 247 K N -0.470 119.955 120.400 0.043 0.000 2.103 247 K HA -0.098 4.337 4.320 0.191 0.000 0.207 247 K C 1.814 178.385 176.600 -0.048 0.000 1.048 247 K CA 1.448 57.737 56.287 0.004 0.000 0.930 247 K CB -0.343 32.159 32.500 0.003 0.000 0.716 247 K HN 0.346 nan 8.250 nan 0.000 0.444 248 V N 0.312 120.162 119.914 -0.106 0.000 2.358 248 V HA -0.237 3.998 4.120 0.191 0.000 0.246 248 V C 1.800 177.744 176.094 -0.249 0.000 1.047 248 V CA 1.599 63.774 62.300 -0.209 0.000 1.035 248 V CB -0.573 31.056 31.823 -0.325 0.000 0.658 248 V HN 0.260 nan 8.190 nan 0.000 0.452 249 Y N 0.216 120.401 120.300 -0.190 0.000 2.352 249 Y HA -0.131 4.532 4.550 0.188 0.000 0.292 249 Y C 2.609 178.374 175.900 -0.225 0.000 1.136 249 Y CA 0.998 58.932 58.100 -0.277 0.000 1.227 249 Y CB -0.067 38.066 38.460 -0.545 0.000 0.991 249 Y HN 0.231 nan 8.280 nan 0.000 0.545 250 E N 0.572 120.755 120.200 -0.028 0.000 2.333 250 E HA -0.162 4.303 4.350 0.191 0.000 0.198 250 E C 1.379 177.976 176.600 -0.005 0.000 1.007 250 E CA 0.987 57.385 56.400 -0.002 0.000 0.845 250 E CB -0.200 29.507 29.700 0.012 0.000 0.766 250 E HN 0.525 nan 8.360 nan 0.000 0.507 251 K N 0.206 120.583 120.400 -0.038 0.000 2.487 251 K HA 0.113 4.548 4.320 0.191 0.000 0.192 251 K C 0.560 177.136 176.600 -0.040 0.000 1.027 251 K CA 0.038 56.301 56.287 -0.040 0.000 1.054 251 K CB 0.193 32.654 32.500 -0.065 0.000 0.824 251 K HN 0.022 nan 8.250 nan 0.000 0.510 252 L N 2.251 123.444 121.223 -0.050 0.000 2.399 252 L HA 0.113 4.568 4.340 0.191 0.000 0.257 252 L C 0.742 177.650 176.870 0.064 0.000 1.236 252 L CA -0.434 54.364 54.840 -0.070 0.000 1.144 252 L CB 0.256 42.152 42.059 -0.271 0.000 1.379 252 L HN -0.062 nan 8.230 nan 0.000 0.414 253 K N 0.382 120.826 120.400 0.074 0.000 2.360 253 K HA -0.097 4.338 4.320 0.191 0.000 0.201 253 K C 0.695 177.386 176.600 0.152 0.000 1.046 253 K CA 0.919 57.265 56.287 0.099 0.000 0.945 253 K CB 0.086 32.626 32.500 0.068 0.000 0.750 253 K HN 0.494 nan 8.250 nan 0.000 0.464 254 D N -0.249 120.291 120.400 0.232 0.000 2.369 254 D HA 0.017 4.771 4.640 0.191 0.000 0.211 254 D C -0.176 176.324 176.300 0.333 0.000 1.077 254 D CA 0.129 54.290 54.000 0.268 0.000 0.842 254 D CB 0.194 41.166 40.800 0.287 0.000 0.947 254 D HN 0.185 nan 8.370 nan 0.000 0.509 255 H N 0.293 119.463 119.070 0.167 0.000 2.463 255 H HA 0.310 4.979 4.556 0.189 0.000 0.332 255 H C 0.024 175.442 175.328 0.149 0.000 1.127 255 H CA -0.416 55.755 56.048 0.204 0.000 1.238 255 H CB 1.525 31.397 29.762 0.183 0.000 1.478 255 H HN -0.136 nan 8.280 nan 0.000 0.499 256 M N 4.600 124.332 119.600 0.219 0.000 2.201 256 M HA 0.228 4.823 4.480 0.191 0.000 0.345 256 M C -1.307 175.089 176.300 0.159 0.000 1.352 256 M CA -0.331 55.051 55.300 0.137 0.000 1.218 256 M CB -0.243 32.395 32.600 0.063 0.000 1.512 256 M HN 0.411 nan 8.290 nan 0.000 0.447 257 L N 6.655 127.986 121.223 0.179 0.000 2.331 257 L HA 0.418 4.872 4.340 0.191 0.000 0.278 257 L C -0.516 176.428 176.870 0.122 0.000 1.106 257 L CA -0.202 54.773 54.840 0.226 0.000 0.824 257 L CB 0.681 42.922 42.059 0.304 0.000 1.142 257 L HN 0.679 nan 8.230 nan 0.000 0.443 258 I N 5.149 125.722 120.570 0.004 0.000 2.476 258 I HA 0.280 4.565 4.170 0.191 0.000 0.281 258 I C -2.292 173.594 176.117 -0.385 0.000 1.040 258 I CA -1.895 59.328 61.300 -0.129 0.000 1.094 258 I CB 2.070 40.009 38.000 -0.102 0.000 1.219 258 I HN 0.354 nan 8.210 nan 0.000 0.450 259 P HA 0.161 nan 4.420 nan 0.000 0.276 259 P C -0.724 176.436 177.300 -0.233 0.000 1.243 259 P CA -0.074 62.734 63.100 -0.486 0.000 0.768 259 P CB 1.577 33.151 31.700 -0.211 0.000 0.856 260 V N 2.803 122.601 119.914 -0.194 0.000 2.483 260 V HA 0.276 4.511 4.120 0.191 0.000 0.297 260 V C 0.560 176.660 176.094 0.009 0.000 1.027 260 V CA -0.594 61.674 62.300 -0.053 0.000 0.855 260 V CB 1.676 33.497 31.823 -0.003 0.000 0.995 260 V HN 0.597 nan 8.190 nan 0.000 0.424 261 S N 4.967 120.684 115.700 0.029 0.000 2.586 261 S HA 0.602 5.186 4.470 0.191 0.000 0.274 261 S C 0.185 174.823 174.600 0.062 0.000 1.281 261 S CA -0.427 57.801 58.200 0.046 0.000 1.035 261 S CB 0.690 63.907 63.200 0.029 0.000 0.962 261 S HN 0.666 nan 8.310 nan 0.000 0.512 262 M N 3.552 123.194 119.600 0.069 0.000 3.039 262 M HA 0.108 4.702 4.480 0.191 0.000 0.442 262 M C 1.437 177.778 176.300 0.068 0.000 1.408 262 M CA -0.011 55.329 55.300 0.066 0.000 0.804 262 M CB -0.381 32.261 32.600 0.070 0.000 1.471 262 M HN 0.831 nan 8.290 nan 0.000 0.516 263 S N 0.165 115.895 115.700 0.050 0.000 2.374 263 S HA -0.157 4.428 4.470 0.191 0.000 0.227 263 S C 1.447 176.069 174.600 0.037 0.000 1.037 263 S CA 1.409 59.628 58.200 0.033 0.000 1.024 263 S CB -0.028 63.174 63.200 0.002 0.000 0.861 263 S HN 0.419 nan 8.310 nan 0.000 0.456 264 E N 1.734 121.958 120.200 0.039 0.000 2.021 264 E HA 0.122 4.586 4.350 0.191 0.000 0.189 264 E C 2.275 178.913 176.600 0.063 0.000 0.980 264 E CA 0.883 57.307 56.400 0.041 0.000 0.803 264 E CB -0.675 29.045 29.700 0.033 0.000 0.766 264 E HN 0.527 nan 8.360 nan 0.000 0.449 265 L N 1.217 122.491 121.223 0.085 0.000 2.353 265 L HA -0.151 4.304 4.340 0.191 0.000 0.220 265 L C 2.471 179.409 176.870 0.115 0.000 1.133 265 L CA 0.901 55.831 54.840 0.150 0.000 0.798 265 L CB -0.369 41.816 42.059 0.209 0.000 0.922 265 L HN 0.215 nan 8.230 nan 0.000 0.445 266 E N 0.937 121.182 120.200 0.075 0.000 2.204 266 E HA -0.225 4.240 4.350 0.191 0.000 0.195 266 E C 1.904 178.530 176.600 0.043 0.000 0.990 266 E CA 0.921 57.354 56.400 0.054 0.000 0.821 266 E CB 0.176 29.929 29.700 0.088 0.000 0.750 266 E HN 0.447 nan 8.360 nan 0.000 0.477 267 K N 0.030 120.460 120.400 0.051 0.000 2.280 267 K HA -0.089 4.346 4.320 0.191 0.000 0.202 267 K C 1.518 178.142 176.600 0.039 0.000 1.047 267 K CA 1.254 57.566 56.287 0.041 0.000 0.942 267 K CB 0.238 32.761 32.500 0.038 0.000 0.739 267 K HN 0.161 nan 8.250 nan 0.000 0.457 268 V N -2.273 117.672 119.914 0.052 0.000 3.043 268 V HA 0.177 4.412 4.120 0.191 0.000 0.357 268 V C -0.673 175.374 176.094 -0.078 0.000 1.372 268 V CA -0.486 61.843 62.300 0.048 0.000 1.214 268 V CB -0.329 31.592 31.823 0.164 0.000 1.224 268 V HN 0.186 nan 8.190 nan 0.000 0.507 269 D N 0.152 120.496 120.400 -0.094 0.000 3.041 269 D HA -0.138 4.616 4.640 0.191 0.000 0.220 269 D C 0.809 176.879 176.300 -0.383 0.000 1.157 269 D CA 1.382 55.275 54.000 -0.179 0.000 0.876 269 D CB -1.248 39.456 40.800 -0.160 0.000 1.107 269 D HN 0.863 nan 8.370 nan 0.000 0.422 270 G N 0.679 109.258 108.800 -0.369 0.000 2.393 270 G HA2 0.520 4.595 3.960 0.191 0.000 0.311 270 G HA3 0.520 4.595 3.960 0.191 0.000 0.311 270 G C 0.648 175.477 174.900 -0.118 0.000 1.067 270 G CA -0.440 44.383 45.100 -0.462 0.000 1.000 270 G HN 0.127 nan 8.290 nan 0.000 0.422 271 L N 1.702 122.841 121.223 -0.139 0.000 2.635 271 L HA 0.407 4.862 4.340 0.191 0.000 0.250 271 L C 1.793 178.661 176.870 -0.003 0.000 1.117 271 L CA -1.059 53.757 54.840 -0.040 0.000 0.834 271 L CB 0.649 42.680 42.059 -0.048 0.000 1.544 271 L HN 0.351 nan 8.230 nan 0.000 0.511 272 L N -0.232 121.021 121.223 0.050 0.000 1.994 272 L HA -0.186 4.269 4.340 0.191 0.000 0.208 272 L C 2.726 179.703 176.870 0.179 0.000 1.071 272 L CA 2.037 56.962 54.840 0.142 0.000 0.745 272 L CB -0.759 41.403 42.059 0.171 0.000 0.892 272 L HN 0.944 nan 8.230 nan 0.000 0.431 273 T N -3.311 111.311 114.554 0.113 0.000 2.833 273 T HA -0.187 4.278 4.350 0.191 0.000 0.269 273 T C 1.898 176.657 174.700 0.099 0.000 1.054 273 T CA 1.263 63.431 62.100 0.113 0.000 1.135 273 T CB -1.055 67.853 68.868 0.067 0.000 0.869 273 T HN 0.390 nan 8.240 nan 0.000 0.466 274 C N 0.964 120.291 119.300 0.045 0.000 2.411 274 C HA 0.009 4.584 4.460 0.191 0.000 0.279 274 C C 2.838 177.929 174.990 0.168 0.000 1.288 274 C CA -0.138 58.908 59.018 0.047 0.000 1.764 274 C CB -1.759 25.928 27.740 -0.088 0.000 1.974 274 C HN 0.663 nan 8.230 nan 0.000 0.498 275 C N 1.772 121.144 119.300 0.121 0.000 2.613 275 C HA 0.273 4.848 4.460 0.191 0.000 0.273 275 C C 1.199 176.308 174.990 0.198 0.000 1.304 275 C CA 0.179 59.239 59.018 0.070 0.000 1.702 275 C CB -2.435 25.081 27.740 -0.373 0.000 1.792 275 C HN 0.806 nan 8.230 nan 0.000 0.588 276 S N -1.514 114.324 115.700 0.231 0.000 2.565 276 S HA 0.687 5.272 4.470 0.191 0.000 0.269 276 S C -1.432 173.250 174.600 0.136 0.000 1.153 276 S CA -0.543 57.784 58.200 0.211 0.000 0.835 276 S CB 1.407 64.762 63.200 0.258 0.000 1.122 276 S HN -0.112 nan 8.310 nan 0.000 0.462 277 V N 2.180 122.156 119.914 0.104 0.000 2.444 277 V HA 0.482 4.716 4.120 0.191 0.000 0.294 277 V C -0.704 175.426 176.094 0.060 0.000 1.022 277 V CA -0.611 61.734 62.300 0.076 0.000 0.850 277 V CB 1.262 33.127 31.823 0.069 0.000 0.992 277 V HN 0.847 nan 8.190 nan 0.000 0.426 278 L N 6.240 127.488 121.223 0.042 0.000 2.307 278 L HA 0.658 5.113 4.340 0.191 0.000 0.282 278 L C -0.801 176.081 176.870 0.020 0.000 1.051 278 L CA -0.383 54.471 54.840 0.022 0.000 0.804 278 L CB 1.558 43.613 42.059 -0.007 0.000 1.197 278 L HN 0.468 nan 8.230 nan 0.000 0.431 279 I N 2.366 122.959 120.570 0.038 0.000 2.647 279 I HA 0.317 4.602 4.170 0.191 0.000 0.295 279 I C -0.425 175.726 176.117 0.057 0.000 1.078 279 I CA -0.375 60.944 61.300 0.033 0.000 1.048 279 I CB 2.099 40.107 38.000 0.013 0.000 1.239 279 I HN 0.407 nan 8.210 nan 0.000 0.421 280 N N 4.500 123.221 118.700 0.035 0.000 2.626 280 N HA 0.251 5.106 4.740 0.191 0.000 0.242 280 N C -1.032 174.505 175.510 0.045 0.000 1.005 280 N CA -0.592 52.488 53.050 0.050 0.000 0.905 280 N CB 0.796 39.299 38.487 0.027 0.000 1.128 280 N HN 0.505 nan 8.380 nan 0.000 0.512 281 K N 3.166 123.609 120.400 0.071 0.000 2.264 281 K HA 0.283 4.718 4.320 0.191 0.000 0.277 281 K C -0.387 176.246 176.600 0.056 0.000 1.067 281 K CA -0.440 55.857 56.287 0.016 0.000 0.900 281 K CB 0.554 32.981 32.500 -0.121 0.000 1.124 281 K HN 0.394 nan 8.250 nan 0.000 0.469 282 K N 0.000 120.421 120.400 0.035 0.000 2.780 282 K HA 0.000 4.435 4.320 0.191 0.000 0.191 282 K CA 0.000 56.309 56.287 0.037 0.000 0.838 282 K CB 0.000 32.520 32.500 0.033 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543