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 2vpt_1_A DATA FIRST_RESID 34 DATA SEQUENCE KTIKIXPVGD SCTEGXGGGE XGSYRTELYR LLTQAGLSID FVGSQRSGPS DATA SEQUENCE SLPDKDHEGH SGWTIPQIAS NINNWLNTHN PDVVFLWIGG NDLLLNGNLN DATA SEQUENCE ATGLSNLIDQ IFTVKPNVTL FVADYYPWPE AIKQYNAVIP GIVQQKANAG DATA SEQUENCE KKVYFVKLSE IQFDRNTDIS WDGLHLSEIG YKKIANIWYK YTIDILRALA DATA SEQUENCE G 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.593 176.600 -0.011 0.000 0.988 34 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 34 K CB 0.000 32.503 32.500 0.005 0.000 1.064 35 T N 4.522 119.069 114.554 -0.011 0.000 2.853 35 T HA 0.205 4.563 4.350 0.012 0.000 0.298 35 T C 0.244 174.934 174.700 -0.017 0.000 0.978 35 T CA -0.096 61.992 62.100 -0.020 0.000 1.152 35 T CB 0.023 68.882 68.868 -0.013 0.000 0.914 35 T HN 0.240 nan 8.240 nan 0.000 0.539 36 I N 4.054 124.604 120.570 -0.033 0.000 2.321 36 I HA 0.280 4.457 4.170 0.012 0.000 0.291 36 I C 0.586 176.677 176.117 -0.043 0.000 0.998 36 I CA -0.666 60.618 61.300 -0.027 0.000 1.227 36 I CB 1.193 39.177 38.000 -0.027 0.000 1.368 36 I HN 0.493 nan 8.210 nan 0.000 0.466 37 K N 7.017 127.407 120.400 -0.016 0.000 2.276 37 K HA 0.588 4.915 4.320 0.012 0.000 0.285 37 K C -0.347 176.237 176.600 -0.027 0.000 1.062 37 K CA -0.164 56.117 56.287 -0.010 0.000 0.918 37 K CB 1.406 33.920 32.500 0.025 0.000 1.055 37 K HN 0.461 nan 8.250 nan 0.000 0.477 41 V N 1.583 121.613 119.914 0.193 0.000 2.448 41 V HA 0.972 5.100 4.120 0.012 0.000 0.295 41 V C 0.601 176.872 176.094 0.295 0.000 1.025 41 V CA 0.705 63.146 62.300 0.234 0.000 0.859 41 V CB 1.324 33.340 31.823 0.323 0.000 0.988 41 V HN 1.082 nan 8.190 nan 0.000 0.431 42 G N 4.076 113.018 108.800 0.235 0.000 2.364 42 G HA2 0.484 4.451 3.960 0.012 0.000 0.286 42 G HA3 0.484 4.451 3.960 0.012 0.000 0.286 42 G C -1.499 173.486 174.900 0.141 0.000 1.241 42 G CA 0.148 45.384 45.100 0.226 0.000 0.887 42 G HN 0.678 nan 8.290 nan 0.000 0.484 43 D N -1.361 119.081 120.400 0.071 0.000 2.494 43 D HA 0.423 5.070 4.640 0.012 0.000 0.256 43 D C 1.989 178.282 176.300 -0.012 0.000 1.197 43 D CA 0.893 54.938 54.000 0.074 0.000 1.096 43 D CB -0.206 40.677 40.800 0.138 0.000 1.191 43 D HN 0.661 nan 8.370 nan 0.000 0.608 44 S N -1.211 114.513 115.700 0.039 0.000 2.474 44 S HA -0.128 4.350 4.470 0.012 0.000 0.235 44 S C 1.906 176.503 174.600 -0.006 0.000 0.997 44 S CA 0.579 58.776 58.200 -0.004 0.000 0.949 44 S CB -1.165 62.067 63.200 0.054 0.000 0.766 44 S HN 0.549 nan 8.310 nan 0.000 0.517 45 C N 1.575 120.860 119.300 -0.025 0.000 2.448 45 C HA 0.089 4.557 4.460 0.012 0.000 0.280 45 C C 2.797 177.799 174.990 0.019 0.000 1.398 45 C CA 0.824 59.814 59.018 -0.047 0.000 1.774 45 C CB -1.572 25.727 27.740 -0.734 0.000 1.888 45 C HN 0.673 nan 8.230 nan 0.000 0.519 46 T N -0.068 114.440 114.554 -0.077 0.000 3.010 46 T HA -0.071 4.287 4.350 0.012 0.000 0.252 46 T C 1.747 176.177 174.700 -0.449 0.000 1.047 46 T CA 0.780 62.821 62.100 -0.097 0.000 1.140 46 T CB -0.104 68.780 68.868 0.028 0.000 0.885 46 T HN 0.616 nan 8.240 nan 0.000 0.464 47 E N 0.619 120.584 120.200 -0.392 0.000 2.106 47 E HA 0.140 4.498 4.350 0.012 0.000 0.192 47 E C 0.991 177.318 176.600 -0.456 0.000 0.984 47 E CA 0.777 56.873 56.400 -0.507 0.000 0.806 47 E CB -0.010 29.533 29.700 -0.262 0.000 0.750 47 E HN 0.492 nan 8.360 nan 0.000 0.458 51 G N -1.486 107.453 108.800 0.232 0.000 2.476 51 G HA2 0.582 4.549 3.960 0.012 0.000 0.286 51 G HA3 0.582 4.549 3.960 0.012 0.000 0.286 51 G C 0.995 176.046 174.900 0.252 0.000 1.177 51 G CA 0.776 46.033 45.100 0.261 0.000 0.870 51 G HN 2.214 nan 8.290 nan 0.000 0.528 52 G N -0.442 108.451 108.800 0.155 0.000 2.148 52 G HA2 -0.127 3.840 3.960 0.012 0.000 0.203 52 G HA3 -0.127 3.840 3.960 0.012 0.000 0.203 52 G C 0.227 175.123 174.900 -0.006 0.000 0.993 52 G CA 0.341 45.482 45.100 0.069 0.000 0.661 52 G HN 1.205 nan 8.290 nan 0.000 0.518 56 S N -0.821 114.392 115.700 -0.812 0.000 3.236 56 S HA -0.375 4.102 4.470 0.012 0.000 0.629 56 S C 1.386 175.529 174.600 -0.762 0.000 2.873 56 S CA 2.257 59.699 58.200 -1.264 0.000 3.603 56 S CB -1.584 61.134 63.200 -0.803 0.000 0.287 56 S HN 1.808 nan 8.310 nan 0.000 1.458 57 Y N 1.137 121.297 120.300 -0.234 0.000 2.583 57 Y HA 0.408 4.966 4.550 0.012 0.000 0.293 57 Y C 2.149 178.035 175.900 -0.025 0.000 1.157 57 Y CA 0.829 58.963 58.100 0.056 0.000 1.315 57 Y CB -0.528 38.087 38.460 0.258 0.000 1.021 57 Y HN 0.420 nan 8.280 nan 0.000 0.536 58 R N 0.390 120.527 120.500 -0.605 0.000 2.092 58 R HA -0.081 4.266 4.340 0.012 0.000 0.231 58 R C 1.978 178.290 176.300 0.020 0.000 1.119 58 R CA 1.795 57.646 56.100 -0.416 0.000 0.970 58 R CB -0.524 29.316 30.300 -0.768 0.000 0.864 58 R HN 0.374 nan 8.270 nan 0.000 0.440 59 T N 0.755 115.276 114.554 -0.054 0.000 2.622 59 T HA -0.197 4.161 4.350 0.012 0.000 0.266 59 T C 1.701 176.480 174.700 0.133 0.000 1.047 59 T CA 1.757 63.879 62.100 0.036 0.000 1.159 59 T CB -0.193 68.664 68.868 -0.019 0.000 0.863 59 T HN 0.248 nan 8.240 nan 0.000 0.422 60 E N 0.723 121.001 120.200 0.130 0.000 2.107 60 E HA -0.019 4.339 4.350 0.012 0.000 0.191 60 E C 1.963 178.674 176.600 0.185 0.000 0.982 60 E CA 0.494 56.980 56.400 0.142 0.000 0.809 60 E CB -0.504 29.278 29.700 0.136 0.000 0.756 60 E HN 0.292 nan 8.360 nan 0.000 0.459 61 L N -0.160 121.225 121.223 0.270 0.000 2.093 61 L HA -0.085 4.263 4.340 0.012 0.000 0.208 61 L C 2.051 179.096 176.870 0.291 0.000 1.085 61 L CA 1.695 56.729 54.840 0.323 0.000 0.755 61 L CB -0.850 41.483 42.059 0.456 0.000 0.904 61 L HN 0.279 nan 8.230 nan 0.000 0.435 62 Y N 0.394 120.821 120.300 0.212 0.000 2.165 62 Y HA -0.290 4.268 4.550 0.012 0.000 0.286 62 Y C 2.902 178.819 175.900 0.028 0.000 1.155 62 Y CA 2.260 60.400 58.100 0.067 0.000 1.164 62 Y CB -0.202 38.317 38.460 0.098 0.000 0.978 62 Y HN 0.228 nan 8.280 nan 0.000 0.513 63 R N 0.154 120.739 120.500 0.142 0.000 2.070 63 R HA -0.181 4.167 4.340 0.012 0.000 0.233 63 R C 2.143 178.423 176.300 -0.034 0.000 1.137 63 R CA 2.104 58.229 56.100 0.042 0.000 0.945 63 R CB -0.628 29.713 30.300 0.068 0.000 0.845 63 R HN 0.462 nan 8.270 nan 0.000 0.430 64 L N 0.768 121.986 121.223 -0.008 0.000 2.046 64 L HA -0.181 4.166 4.340 0.012 0.000 0.208 64 L C 2.543 179.440 176.870 0.045 0.000 1.077 64 L CA 1.114 55.911 54.840 -0.072 0.000 0.747 64 L CB -0.374 41.583 42.059 -0.170 0.000 0.896 64 L HN 0.269 nan 8.230 nan 0.000 0.432 65 L N -1.020 120.249 121.223 0.076 0.000 2.093 65 L HA -0.159 4.189 4.340 0.012 0.000 0.208 65 L C 2.617 179.428 176.870 -0.099 0.000 1.085 65 L CA 1.302 56.168 54.840 0.043 0.000 0.755 65 L CB -0.836 41.196 42.059 -0.045 0.000 0.904 65 L HN 0.251 nan 8.230 nan 0.000 0.435 66 T N -0.923 113.488 114.554 -0.238 0.000 2.737 66 T HA -0.217 4.141 4.350 0.012 0.000 0.265 66 T C 1.885 176.518 174.700 -0.111 0.000 1.038 66 T CA 1.210 63.164 62.100 -0.243 0.000 1.144 66 T CB -0.179 68.478 68.868 -0.350 0.000 0.866 66 T HN 0.360 nan 8.240 nan 0.000 0.434 67 Q N 0.641 120.396 119.800 -0.077 0.000 2.181 67 Q HA -0.014 4.334 4.340 0.012 0.000 0.205 67 Q C 2.457 178.448 176.000 -0.015 0.000 0.980 67 Q CA 1.268 57.045 55.803 -0.044 0.000 0.862 67 Q CB -0.271 28.436 28.738 -0.052 0.000 0.905 67 Q HN 0.537 nan 8.270 nan 0.000 0.429 68 A N -0.072 122.762 122.820 0.023 0.000 2.239 68 A HA 0.200 4.527 4.320 0.012 0.000 0.209 68 A C 1.489 179.083 177.584 0.015 0.000 1.171 68 A CA 0.918 52.993 52.037 0.064 0.000 0.768 68 A CB -0.329 18.778 19.000 0.178 0.000 0.790 68 A HN 0.486 nan 8.150 nan 0.000 0.478 69 G N -1.725 107.064 108.800 -0.018 0.000 2.141 69 G HA2 -0.181 3.787 3.960 0.012 0.000 0.231 69 G HA3 -0.181 3.787 3.960 0.012 0.000 0.231 69 G C -0.005 174.868 174.900 -0.045 0.000 0.984 69 G CA 0.164 45.246 45.100 -0.030 0.000 0.660 69 G HN 0.412 nan 8.290 nan 0.000 0.525 70 L N 0.907 122.091 121.223 -0.064 0.000 2.357 70 L HA 0.663 5.011 4.340 0.012 0.000 0.273 70 L C 0.832 177.629 176.870 -0.122 0.000 1.080 70 L CA -0.525 54.266 54.840 -0.082 0.000 0.803 70 L CB 1.858 43.867 42.059 -0.084 0.000 1.174 70 L HN 0.161 nan 8.230 nan 0.000 0.443 71 S N 3.650 119.290 115.700 -0.100 0.000 2.404 71 S HA 0.487 4.965 4.470 0.012 0.000 0.309 71 S C -0.397 174.130 174.600 -0.122 0.000 1.076 71 S CA -0.687 57.451 58.200 -0.103 0.000 1.095 71 S CB -0.143 63.023 63.200 -0.056 0.000 0.972 71 S HN 0.292 nan 8.310 nan 0.000 0.484 72 I N 4.230 124.686 120.570 -0.189 0.000 2.404 72 I HA 0.428 4.606 4.170 0.012 0.000 0.293 72 I C -0.209 175.848 176.117 -0.100 0.000 0.992 72 I CA -0.787 60.380 61.300 -0.222 0.000 1.149 72 I CB 1.694 39.427 38.000 -0.446 0.000 1.315 72 I HN 0.569 nan 8.210 nan 0.000 0.446 73 D N 6.325 126.666 120.400 -0.099 0.000 2.461 73 D HA 0.316 4.963 4.640 0.012 0.000 0.240 73 D C -0.801 175.484 176.300 -0.024 0.000 1.094 73 D CA -0.371 53.611 54.000 -0.031 0.000 0.868 73 D CB 0.529 41.327 40.800 -0.004 0.000 1.062 73 D HN -0.025 nan 8.370 nan 0.000 0.530 74 F N 2.669 122.619 119.950 0.001 0.000 2.495 74 F HA 0.211 4.746 4.527 0.013 0.000 0.365 74 F C 0.844 176.567 175.800 -0.130 0.000 1.090 74 F CA -0.537 57.412 58.000 -0.084 0.000 1.235 74 F CB 0.784 39.724 39.000 -0.100 0.000 1.119 74 F HN 0.100 nan 8.300 nan 0.000 0.562 75 V N 0.744 120.679 119.914 0.035 0.000 2.864 75 V HA 1.090 5.218 4.120 0.012 0.000 0.314 75 V C -0.193 175.654 176.094 -0.413 0.000 1.073 75 V CA -0.487 61.718 62.300 -0.157 0.000 0.956 75 V CB 1.368 33.148 31.823 -0.071 0.000 1.023 75 V HN 1.158 nan 8.190 nan 0.000 0.435 76 G N 1.652 109.945 108.800 -0.845 0.000 2.345 76 G HA2 0.392 4.359 3.960 0.012 0.000 0.310 76 G HA3 0.392 4.359 3.960 0.012 0.000 0.310 76 G C 0.044 174.508 174.900 -0.727 0.000 1.476 76 G CA 0.138 44.637 45.100 -1.001 0.000 0.978 76 G HN 1.921 nan 8.290 nan 0.000 0.656 77 S N -0.864 114.541 115.700 -0.492 0.000 2.524 77 S HA 0.177 4.655 4.470 0.012 0.000 0.216 77 S C 0.756 175.149 174.600 -0.346 0.000 0.987 77 S CA 0.392 58.458 58.200 -0.224 0.000 0.909 77 S CB 0.108 63.275 63.200 -0.055 0.000 0.781 77 S HN 0.641 nan 8.310 nan 0.000 0.521 78 Q N 1.468 120.908 119.800 -0.599 0.000 2.312 78 Q HA 0.412 4.760 4.340 0.012 0.000 0.236 78 Q C -0.374 175.200 176.000 -0.711 0.000 0.965 78 Q CA -0.012 55.341 55.803 -0.751 0.000 0.894 78 Q CB 0.777 28.741 28.738 -1.291 0.000 1.225 78 Q HN 0.233 nan 8.270 nan 0.000 0.478 79 R N 1.047 121.256 120.500 -0.485 0.000 2.512 79 R HA 0.355 4.703 4.340 0.012 0.000 0.291 79 R C -1.642 174.569 176.300 -0.148 0.000 1.097 79 R CA -0.064 55.864 56.100 -0.287 0.000 0.940 79 R CB 1.055 31.239 30.300 -0.194 0.000 1.198 79 R HN 0.912 nan 8.270 nan 0.000 0.429 80 S N 1.374 117.047 115.700 -0.044 0.000 2.552 80 S HA 0.892 5.370 4.470 0.012 0.000 0.272 80 S C -0.577 173.975 174.600 -0.080 0.000 1.150 80 S CA -0.124 58.055 58.200 -0.035 0.000 0.849 80 S CB 2.260 65.464 63.200 0.007 0.000 1.113 80 S HN 0.957 nan 8.310 nan 0.000 0.458 81 G N 0.726 109.467 108.800 -0.098 0.000 2.352 81 G HA2 0.460 4.428 3.960 0.012 0.000 0.302 81 G HA3 0.460 4.428 3.960 0.012 0.000 0.302 81 G C -3.644 171.204 174.900 -0.087 0.000 1.370 81 G CA -0.468 44.559 45.100 -0.121 0.000 0.918 81 G HN 0.724 nan 8.290 nan 0.000 0.610 82 P HA 0.218 nan 4.420 nan 0.000 0.274 82 P C 1.291 178.560 177.300 -0.051 0.000 1.246 82 P CA 0.486 63.555 63.100 -0.052 0.000 0.795 82 P CB 1.373 33.049 31.700 -0.040 0.000 1.006 83 S N -0.010 115.667 115.700 -0.038 0.000 2.419 83 S HA -0.168 4.309 4.470 0.012 0.000 0.235 83 S C 1.863 176.441 174.600 -0.036 0.000 1.019 83 S CA 1.558 59.736 58.200 -0.037 0.000 0.982 83 S CB -1.558 61.626 63.200 -0.027 0.000 0.789 83 S HN 0.616 nan 8.310 nan 0.000 0.490 84 S N 1.005 116.689 115.700 -0.028 0.000 2.447 84 S HA 0.085 4.563 4.470 0.012 0.000 0.233 84 S C 0.623 175.209 174.600 -0.024 0.000 1.006 84 S CA 0.060 58.251 58.200 -0.016 0.000 0.957 84 S CB -0.774 62.425 63.200 -0.002 0.000 0.773 84 S HN 0.495 nan 8.310 nan 0.000 0.507 85 L N 3.137 124.326 121.223 -0.056 0.000 2.283 85 L HA 0.472 4.819 4.340 0.012 0.000 0.287 85 L C -2.167 174.601 176.870 -0.170 0.000 1.073 85 L CA -2.168 52.610 54.840 -0.103 0.000 0.822 85 L CB 1.025 43.015 42.059 -0.115 0.000 1.186 85 L HN -0.111 nan 8.230 nan 0.000 0.436 86 P HA -0.042 nan 4.420 nan 0.000 0.219 86 P C -0.556 176.571 177.300 -0.288 0.000 1.150 86 P CA 0.915 63.880 63.100 -0.224 0.000 0.814 86 P CB 0.230 31.841 31.700 -0.148 0.000 0.787 87 D N -0.589 119.520 120.400 -0.485 0.000 2.454 87 D HA 0.140 4.788 4.640 0.012 0.000 0.247 87 D C 0.132 176.330 176.300 -0.170 0.000 1.129 87 D CA -0.329 53.477 54.000 -0.323 0.000 0.877 87 D CB 0.662 41.218 40.800 -0.407 0.000 1.082 87 D HN -0.113 nan 8.370 nan 0.000 0.537 88 K N 1.702 122.025 120.400 -0.129 0.000 2.372 88 K HA 0.134 4.462 4.320 0.012 0.000 0.200 88 K C -0.224 176.320 176.600 -0.093 0.000 1.022 88 K CA -0.408 55.813 56.287 -0.110 0.000 1.125 88 K CB 0.801 33.236 32.500 -0.108 0.000 0.855 88 K HN 0.337 nan 8.250 nan 0.000 0.524 89 D N 1.993 122.328 120.400 -0.108 0.000 2.345 89 D HA 0.098 4.746 4.640 0.012 0.000 0.247 89 D C 0.159 176.332 176.300 -0.212 0.000 1.108 89 D CA 0.451 54.332 54.000 -0.198 0.000 0.894 89 D CB 0.962 41.663 40.800 -0.166 0.000 1.203 89 D HN 0.335 nan 8.370 nan 0.000 0.430 90 H N -2.365 116.477 119.070 -0.381 0.000 2.887 90 H HA 0.387 4.951 4.556 0.013 0.000 0.290 90 H C -1.162 173.870 175.328 -0.494 0.000 1.429 90 H CA -0.768 55.014 56.048 -0.443 0.000 1.137 90 H CB 0.989 30.457 29.762 -0.491 0.000 1.824 90 H HN 0.004 nan 8.280 nan 0.000 0.520 91 E N 0.551 120.574 120.200 -0.294 0.000 3.646 91 E HA 0.265 4.623 4.350 0.012 0.000 0.211 91 E C -0.271 176.185 176.600 -0.240 0.000 1.034 91 E CA -0.059 56.061 56.400 -0.466 0.000 1.341 91 E CB 1.028 30.388 29.700 -0.566 0.000 1.202 91 E HN 0.768 nan 8.360 nan 0.000 0.447 92 G N 0.333 109.087 108.800 -0.076 0.000 2.338 92 G HA2 0.356 4.323 3.960 0.012 0.000 0.298 92 G HA3 0.356 4.323 3.960 0.012 0.000 0.298 92 G C -0.675 173.904 174.900 -0.535 0.000 1.140 92 G CA -0.281 44.704 45.100 -0.192 0.000 0.860 92 G HN 0.184 nan 8.290 nan 0.000 0.470 93 H N 0.947 119.805 119.070 -0.353 0.000 2.991 93 H HA 0.313 4.876 4.556 0.012 0.000 0.304 93 H C 0.113 175.260 175.328 -0.302 0.000 1.040 93 H CA -0.435 55.248 56.048 -0.608 0.000 1.410 93 H CB 1.223 29.999 29.762 -1.643 0.000 1.529 93 H HN 0.446 nan 8.280 nan 0.000 0.509 94 S N 1.807 117.467 115.700 -0.067 0.000 2.563 94 S HA 0.262 4.739 4.470 0.012 0.000 0.294 94 S C 1.490 176.240 174.600 0.249 0.000 1.279 94 S CA 1.033 59.273 58.200 0.068 0.000 1.069 94 S CB 0.358 63.573 63.200 0.025 0.000 0.828 94 S HN 1.088 nan 8.310 nan 0.000 0.497 95 G N 1.914 110.877 108.800 0.272 0.000 2.195 95 G HA2 -0.215 3.753 3.960 0.012 0.000 0.246 95 G HA3 -0.215 3.753 3.960 0.012 0.000 0.246 95 G C -0.244 174.897 174.900 0.402 0.000 0.984 95 G CA -0.328 44.958 45.100 0.310 0.000 0.633 95 G HN 0.566 nan 8.290 nan 0.000 0.525 96 W N 1.908 123.272 121.300 0.107 0.000 2.313 96 W HA 0.667 5.334 4.660 0.012 0.000 0.328 96 W C 1.049 177.615 176.519 0.078 0.000 1.197 96 W CA 0.161 57.568 57.345 0.103 0.000 1.235 96 W CB 0.911 30.465 29.460 0.156 0.000 1.158 96 W HN 0.411 nan 8.180 nan 0.000 0.578 97 T N -1.038 113.653 114.554 0.229 0.000 2.948 97 T HA 0.433 4.791 4.350 0.012 0.000 0.285 97 T C 1.131 175.922 174.700 0.152 0.000 1.019 97 T CA -0.688 61.487 62.100 0.124 0.000 1.013 97 T CB 1.047 69.924 68.868 0.015 0.000 1.117 97 T HN 0.353 nan 8.240 nan 0.000 0.533 98 I N 1.571 122.208 120.570 0.110 0.000 2.113 98 I HA -0.105 4.072 4.170 0.012 0.000 0.242 98 I C -0.394 175.769 176.117 0.077 0.000 1.064 98 I CA 1.458 62.830 61.300 0.120 0.000 1.320 98 I CB -1.013 37.046 38.000 0.099 0.000 1.028 98 I HN 0.608 nan 8.210 nan 0.000 0.406 99 P HA -0.162 nan 4.420 nan 0.000 0.220 99 P C 1.341 178.606 177.300 -0.058 0.000 1.148 99 P CA 1.449 64.537 63.100 -0.020 0.000 0.803 99 P CB -0.083 31.591 31.700 -0.042 0.000 0.782 100 Q N -0.742 119.011 119.800 -0.077 0.000 2.079 100 Q HA -0.074 4.274 4.340 0.012 0.000 0.200 100 Q C 2.262 178.265 176.000 0.005 0.000 0.974 100 Q CA 0.938 56.615 55.803 -0.210 0.000 0.840 100 Q CB -0.380 28.062 28.738 -0.494 0.000 0.898 100 Q HN 0.200 nan 8.270 nan 0.000 0.430 101 I N 0.994 121.712 120.570 0.246 0.000 2.163 101 I HA -0.260 3.917 4.170 0.012 0.000 0.243 101 I C 2.390 178.486 176.117 -0.035 0.000 1.085 101 I CA 1.465 62.914 61.300 0.248 0.000 1.347 101 I CB -1.405 36.790 38.000 0.325 0.000 1.044 101 I HN 0.146 nan 8.210 nan 0.000 0.408 102 A N -0.187 122.626 122.820 -0.011 0.000 1.972 102 A HA -0.213 4.115 4.320 0.012 0.000 0.219 102 A C 2.567 180.076 177.584 -0.125 0.000 1.169 102 A CA 2.020 54.024 52.037 -0.055 0.000 0.635 102 A CB -0.780 18.210 19.000 -0.016 0.000 0.810 102 A HN 0.412 nan 8.150 nan 0.000 0.446 103 S N -0.511 115.107 115.700 -0.138 0.000 2.442 103 S HA -0.096 4.381 4.470 0.012 0.000 0.236 103 S C 1.474 175.939 174.600 -0.226 0.000 1.007 103 S CA 1.445 59.551 58.200 -0.157 0.000 0.965 103 S CB -0.339 62.767 63.200 -0.156 0.000 0.773 103 S HN 0.713 nan 8.310 nan 0.000 0.504 104 N N -0.126 118.342 118.700 -0.386 0.000 2.239 104 N HA 0.220 4.968 4.740 0.012 0.000 0.208 104 N C 1.316 176.200 175.510 -1.044 0.000 1.200 104 N CA 0.024 52.683 53.050 -0.651 0.000 0.895 104 N CB 0.034 38.117 38.487 -0.672 0.000 1.085 104 N HN 0.351 nan 8.380 nan 0.000 0.500 105 I N 1.690 121.765 120.570 -0.825 0.000 2.493 105 I HA -0.192 3.985 4.170 0.012 0.000 0.254 105 I C 1.283 177.277 176.117 -0.204 0.000 1.160 105 I CA 1.040 62.012 61.300 -0.546 0.000 1.445 105 I CB 0.150 38.053 38.000 -0.161 0.000 1.086 105 I HN -0.032 nan 8.210 nan 0.000 0.433 106 N N 1.477 120.067 118.700 -0.183 0.000 2.120 106 N HA -0.184 4.563 4.740 0.012 0.000 0.188 106 N C 1.464 176.952 175.510 -0.037 0.000 1.024 106 N CA 1.337 54.344 53.050 -0.071 0.000 0.852 106 N CB -0.633 37.815 38.487 -0.064 0.000 1.003 106 N HN 0.419 nan 8.380 nan 0.000 0.424 107 N N 0.073 118.715 118.700 -0.097 0.000 2.142 107 N HA -0.114 4.634 4.740 0.012 0.000 0.186 107 N C 1.551 177.161 175.510 0.167 0.000 1.023 107 N CA 0.752 53.803 53.050 0.001 0.000 0.852 107 N CB -0.361 38.116 38.487 -0.016 0.000 0.998 107 N HN 0.378 nan 8.380 nan 0.000 0.424 108 W N 1.831 123.180 121.300 0.081 0.000 2.355 108 W HA 0.071 4.739 4.660 0.012 0.000 0.309 108 W C 2.232 178.840 176.519 0.149 0.000 1.206 108 W CA 0.075 57.513 57.345 0.155 0.000 1.284 108 W CB -1.257 28.306 29.460 0.173 0.000 1.145 108 W HN 0.045 nan 8.180 nan 0.000 0.502 109 L N 0.236 121.648 121.223 0.316 0.000 2.046 109 L HA -0.244 4.103 4.340 0.012 0.000 0.208 109 L C 1.967 178.916 176.870 0.133 0.000 1.077 109 L CA 1.723 56.682 54.840 0.200 0.000 0.747 109 L CB -0.989 41.146 42.059 0.126 0.000 0.896 109 L HN 0.039 nan 8.230 nan 0.000 0.432 110 N N -1.367 117.388 118.700 0.093 0.000 2.188 110 N HA -0.140 4.608 4.740 0.012 0.000 0.184 110 N C 1.649 177.165 175.510 0.011 0.000 1.018 110 N CA 1.482 54.560 53.050 0.047 0.000 0.858 110 N CB 0.025 38.530 38.487 0.030 0.000 0.989 110 N HN 0.229 nan 8.380 nan 0.000 0.426 111 T N -0.352 114.187 114.554 -0.026 0.000 2.777 111 T HA -0.064 4.294 4.350 0.012 0.000 0.266 111 T C 1.191 175.714 174.700 -0.295 0.000 1.040 111 T CA 0.997 62.974 62.100 -0.205 0.000 1.141 111 T CB -0.102 68.555 68.868 -0.352 0.000 0.868 111 T HN 0.371 nan 8.240 nan 0.000 0.444 112 H N -0.047 119.070 119.070 0.078 0.000 2.654 112 H HA 0.260 4.824 4.556 0.013 0.000 0.264 112 H C 0.953 176.310 175.328 0.049 0.000 0.954 112 H CA -0.003 56.075 56.048 0.051 0.000 1.199 112 H CB -0.093 29.695 29.762 0.043 0.000 1.446 112 H HN 0.211 nan 8.280 nan 0.000 0.516 113 N N 1.709 120.494 118.700 0.142 0.000 2.686 113 N HA -0.108 4.640 4.740 0.012 0.000 0.261 113 N C -2.598 172.972 175.510 0.099 0.000 1.001 113 N CA -0.014 53.096 53.050 0.101 0.000 0.764 113 N CB -0.514 38.013 38.487 0.067 0.000 0.898 113 N HN 0.278 nan 8.380 nan 0.000 0.544 114 P HA 0.148 nan 4.420 nan 0.000 0.274 114 P C 0.108 177.449 177.300 0.069 0.000 1.231 114 P CA -0.126 63.022 63.100 0.080 0.000 0.790 114 P CB 0.738 32.483 31.700 0.075 0.000 0.951 115 D N -0.063 120.371 120.400 0.056 0.000 2.194 115 D HA 0.034 4.681 4.640 0.012 0.000 0.204 115 D C 0.432 176.787 176.300 0.091 0.000 0.964 115 D CA 1.201 55.242 54.000 0.069 0.000 0.846 115 D CB 0.355 41.189 40.800 0.056 0.000 0.962 115 D HN 0.118 nan 8.370 nan 0.000 0.490 116 V N 0.906 120.862 119.914 0.070 0.000 2.841 116 V HA 0.314 4.441 4.120 0.012 0.000 0.310 116 V C -0.333 175.793 176.094 0.053 0.000 1.090 116 V CA -0.865 61.502 62.300 0.112 0.000 0.930 116 V CB 3.066 34.958 31.823 0.115 0.000 1.014 116 V HN -0.285 nan 8.190 nan 0.000 0.425 117 V N 4.112 124.124 119.914 0.164 0.000 2.495 117 V HA 0.540 4.668 4.120 0.012 0.000 0.298 117 V C -1.062 175.305 176.094 0.455 0.000 1.031 117 V CA -0.485 61.926 62.300 0.185 0.000 0.871 117 V CB 1.793 33.713 31.823 0.162 0.000 0.988 117 V HN 0.650 nan 8.190 nan 0.000 0.432 118 F N 5.347 125.454 119.950 0.260 0.000 2.313 118 F HA 0.532 5.066 4.527 0.013 0.000 0.369 118 F C -0.141 175.868 175.800 0.348 0.000 1.109 118 F CA -1.302 56.864 58.000 0.276 0.000 1.132 118 F CB 1.228 40.125 39.000 -0.173 0.000 1.291 118 F HN 0.258 nan 8.300 nan 0.000 0.496 119 L N 4.830 126.430 121.223 0.627 0.000 2.282 119 L HA 0.516 4.864 4.340 0.012 0.000 0.288 119 L C -1.579 175.655 176.870 0.605 0.000 1.033 119 L CA -0.401 54.747 54.840 0.514 0.000 0.807 119 L CB 1.068 43.356 42.059 0.382 0.000 1.209 119 L HN 0.553 nan 8.230 nan 0.000 0.423 120 W N 8.092 129.593 121.300 0.335 0.000 2.604 120 W HA 0.610 5.277 4.660 0.011 0.000 0.302 120 W C -2.074 174.591 176.519 0.243 0.000 1.013 120 W CA -1.174 56.307 57.345 0.227 0.000 1.338 120 W CB 1.003 30.620 29.460 0.261 0.000 1.233 120 W HN 0.439 nan 8.180 nan 0.000 0.390 121 I N 3.369 124.266 120.570 0.545 0.000 2.908 121 I HA 0.762 4.940 4.170 0.012 0.000 0.300 121 I C 0.560 177.029 176.117 0.588 0.000 1.385 121 I CA 0.383 61.964 61.300 0.469 0.000 1.004 121 I CB 2.212 40.438 38.000 0.376 0.000 1.309 121 I HN 0.622 nan 8.210 nan 0.000 0.449 122 G N 3.245 112.254 108.800 0.348 0.000 2.255 122 G HA2 -0.145 3.823 3.960 0.012 0.000 0.196 122 G HA3 -0.145 3.823 3.960 0.012 0.000 0.196 122 G C 0.890 175.544 174.900 -0.409 0.000 0.998 122 G CA 0.300 45.377 45.100 -0.038 0.000 0.656 122 G HN 1.346 nan 8.290 nan 0.000 0.490 123 G N 0.728 109.386 108.800 -0.237 0.000 2.422 123 G HA2 -0.143 3.824 3.960 0.012 0.000 0.218 123 G HA3 -0.143 3.824 3.960 0.012 0.000 0.218 123 G C 1.353 176.059 174.900 -0.323 0.000 1.146 123 G CA 1.683 46.449 45.100 -0.557 0.000 0.769 123 G HN 0.598 nan 8.290 nan 0.000 0.547 124 N N 0.555 119.162 118.700 -0.154 0.000 2.270 124 N HA -0.015 4.733 4.740 0.012 0.000 0.181 124 N C 1.591 177.029 175.510 -0.119 0.000 1.016 124 N CA 0.936 53.931 53.050 -0.092 0.000 0.870 124 N CB -0.059 38.437 38.487 0.016 0.000 0.979 124 N HN 0.252 nan 8.380 nan 0.000 0.431 125 D N 0.640 120.949 120.400 -0.152 0.000 2.133 125 D HA -0.170 4.477 4.640 0.012 0.000 0.195 125 D C 1.779 177.966 176.300 -0.188 0.000 0.997 125 D CA 0.722 54.626 54.000 -0.160 0.000 0.840 125 D CB -0.125 40.563 40.800 -0.186 0.000 0.947 125 D HN 0.118 nan 8.370 nan 0.000 0.452 126 L N 0.017 121.077 121.223 -0.272 0.000 1.988 126 L HA -0.023 4.324 4.340 0.012 0.000 0.207 126 L C 1.835 178.604 176.870 -0.169 0.000 1.071 126 L CA 1.569 56.274 54.840 -0.225 0.000 0.744 126 L CB -0.375 41.522 42.059 -0.271 0.000 0.893 126 L HN 0.071 nan 8.230 nan 0.000 0.433 127 L N -1.548 119.567 121.223 -0.180 0.000 2.179 127 L HA -0.088 4.260 4.340 0.012 0.000 0.208 127 L C 2.035 178.842 176.870 -0.106 0.000 1.096 127 L CA 0.245 54.996 54.840 -0.149 0.000 0.779 127 L CB -0.286 41.669 42.059 -0.173 0.000 0.922 127 L HN 0.275 nan 8.230 nan 0.000 0.443 128 L N -0.912 120.255 121.223 -0.093 0.000 2.357 128 L HA 0.086 4.434 4.340 0.012 0.000 0.211 128 L C 1.598 178.431 176.870 -0.061 0.000 1.075 128 L CA 1.186 55.988 54.840 -0.062 0.000 0.830 128 L CB -0.497 41.538 42.059 -0.040 0.000 0.996 128 L HN 0.155 nan 8.230 nan 0.000 0.467 129 N N -0.403 118.253 118.700 -0.074 0.000 2.205 129 N HA 0.175 4.923 4.740 0.012 0.000 0.201 129 N C 1.070 176.540 175.510 -0.067 0.000 1.128 129 N CA 0.745 53.755 53.050 -0.066 0.000 0.867 129 N CB 0.544 38.991 38.487 -0.068 0.000 0.996 129 N HN 0.202 nan 8.380 nan 0.000 0.503 130 G N 1.547 110.301 108.800 -0.077 0.000 2.341 130 G HA2 -0.311 3.657 3.960 0.012 0.000 0.292 130 G HA3 -0.311 3.657 3.960 0.012 0.000 0.292 130 G C -0.147 174.712 174.900 -0.068 0.000 1.021 130 G CA 0.362 45.419 45.100 -0.071 0.000 0.905 130 G HN 0.434 nan 8.290 nan 0.000 0.508 131 N N -0.620 118.030 118.700 -0.084 0.000 2.540 131 N HA 0.439 5.187 4.740 0.012 0.000 0.275 131 N C 0.233 175.679 175.510 -0.107 0.000 1.053 131 N CA -0.950 52.056 53.050 -0.074 0.000 0.876 131 N CB 0.754 39.200 38.487 -0.068 0.000 1.284 131 N HN 0.028 nan 8.380 nan 0.000 0.518 132 L N 2.892 124.070 121.223 -0.074 0.000 3.272 132 L HA -0.049 4.298 4.340 0.012 0.000 0.312 132 L C 0.686 177.561 176.870 0.009 0.000 1.180 132 L CA 0.434 55.257 54.840 -0.028 0.000 1.192 132 L CB -0.992 41.089 42.059 0.038 0.000 1.558 132 L HN 0.491 nan 8.230 nan 0.000 0.409 133 N N 1.764 120.442 118.700 -0.035 0.000 3.250 133 N HA 0.208 4.956 4.740 0.012 0.000 0.307 133 N C 1.206 176.799 175.510 0.137 0.000 1.355 133 N CA 0.530 53.593 53.050 0.021 0.000 1.192 133 N CB 0.534 39.002 38.487 -0.031 0.000 1.478 133 N HN 0.577 nan 8.380 nan 0.000 0.543 134 A N 0.038 122.951 122.820 0.154 0.000 1.883 134 A HA -0.150 4.177 4.320 0.012 0.000 0.217 134 A C 2.118 179.761 177.584 0.099 0.000 1.186 134 A CA 1.937 54.061 52.037 0.147 0.000 0.624 134 A CB -0.743 18.313 19.000 0.093 0.000 0.822 134 A HN 0.450 nan 8.150 nan 0.000 0.444 135 T N -0.349 114.245 114.554 0.067 0.000 2.746 135 T HA -0.023 4.334 4.350 0.012 0.000 0.267 135 T C 1.950 176.685 174.700 0.058 0.000 1.039 135 T CA 1.405 63.535 62.100 0.050 0.000 1.142 135 T CB -0.605 68.282 68.868 0.031 0.000 0.866 135 T HN 0.603 nan 8.240 nan 0.000 0.444 136 G N 1.394 110.231 108.800 0.062 0.000 2.418 136 G HA2 -0.152 3.815 3.960 0.012 0.000 0.217 136 G HA3 -0.152 3.815 3.960 0.012 0.000 0.217 136 G C 1.518 176.475 174.900 0.096 0.000 1.158 136 G CA 0.745 45.884 45.100 0.064 0.000 0.771 136 G HN 0.411 nan 8.290 nan 0.000 0.545 137 L N 0.966 122.271 121.223 0.136 0.000 2.017 137 L HA 0.025 4.372 4.340 0.012 0.000 0.208 137 L C 2.913 179.860 176.870 0.128 0.000 1.073 137 L CA 2.467 57.408 54.840 0.169 0.000 0.745 137 L CB -0.833 41.368 42.059 0.237 0.000 0.894 137 L HN 0.229 nan 8.230 nan 0.000 0.432 138 S N -0.428 115.333 115.700 0.101 0.000 2.359 138 S HA -0.202 4.276 4.470 0.012 0.000 0.224 138 S C 1.873 176.521 174.600 0.081 0.000 1.035 138 S CA 1.678 59.926 58.200 0.081 0.000 1.018 138 S CB -0.411 62.823 63.200 0.057 0.000 0.876 138 S HN 0.636 nan 8.310 nan 0.000 0.448 139 N N 1.304 120.046 118.700 0.070 0.000 2.188 139 N HA -0.043 4.705 4.740 0.012 0.000 0.184 139 N C 1.616 177.167 175.510 0.068 0.000 1.018 139 N CA 0.995 54.082 53.050 0.061 0.000 0.858 139 N CB -0.766 37.747 38.487 0.044 0.000 0.989 139 N HN 0.377 nan 8.380 nan 0.000 0.426 140 L N 1.215 122.485 121.223 0.078 0.000 2.046 140 L HA 0.026 4.374 4.340 0.012 0.000 0.208 140 L C 1.878 178.795 176.870 0.077 0.000 1.077 140 L CA 1.190 56.077 54.840 0.078 0.000 0.747 140 L CB -0.546 41.575 42.059 0.103 0.000 0.896 140 L HN 0.072 nan 8.230 nan 0.000 0.432 141 I N -0.254 120.376 120.570 0.100 0.000 2.163 141 I HA -0.310 3.868 4.170 0.012 0.000 0.243 141 I C 2.062 178.276 176.117 0.163 0.000 1.085 141 I CA 1.510 62.875 61.300 0.109 0.000 1.347 141 I CB -0.581 37.516 38.000 0.163 0.000 1.044 141 I HN 0.273 nan 8.210 nan 0.000 0.408 142 D N 0.264 120.766 120.400 0.169 0.000 2.123 142 D HA -0.251 4.397 4.640 0.012 0.000 0.196 142 D C 2.050 178.439 176.300 0.149 0.000 0.992 142 D CA 1.158 55.270 54.000 0.187 0.000 0.833 142 D CB -0.357 40.510 40.800 0.111 0.000 0.954 142 D HN 0.422 nan 8.370 nan 0.000 0.455 143 Q N 0.164 120.016 119.800 0.086 0.000 2.084 143 Q HA -0.141 4.206 4.340 0.012 0.000 0.202 143 Q C 2.334 178.356 176.000 0.035 0.000 0.978 143 Q CA 0.989 56.824 55.803 0.053 0.000 0.844 143 Q CB -0.138 28.617 28.738 0.029 0.000 0.898 143 Q HN 0.290 nan 8.270 nan 0.000 0.426 144 I N 0.053 120.617 120.570 -0.011 0.000 2.163 144 I HA -0.288 3.890 4.170 0.012 0.000 0.243 144 I C 1.815 177.869 176.117 -0.104 0.000 1.085 144 I CA 1.254 62.494 61.300 -0.100 0.000 1.347 144 I CB -0.266 37.602 38.000 -0.219 0.000 1.044 144 I HN 0.204 nan 8.210 nan 0.000 0.408 145 F N 0.586 120.565 119.950 0.050 0.000 2.293 145 F HA -0.148 4.386 4.527 0.012 0.000 0.300 145 F C 2.640 178.459 175.800 0.031 0.000 1.086 145 F CA 1.218 59.241 58.000 0.038 0.000 1.375 145 F CB -1.227 37.787 39.000 0.024 0.000 1.045 145 F HN -0.005 nan 8.300 nan 0.000 0.516 146 T N -0.519 114.149 114.554 0.189 0.000 2.746 146 T HA -0.123 4.234 4.350 0.012 0.000 0.267 146 T C 2.252 177.002 174.700 0.084 0.000 1.039 146 T CA 1.508 63.676 62.100 0.113 0.000 1.142 146 T CB -0.500 68.416 68.868 0.079 0.000 0.866 146 T HN 0.052 nan 8.240 nan 0.000 0.444 147 V N 0.365 120.319 119.914 0.067 0.000 2.488 147 V HA 0.061 4.189 4.120 0.012 0.000 0.246 147 V C 0.979 177.110 176.094 0.063 0.000 1.046 147 V CA 1.016 63.347 62.300 0.051 0.000 1.053 147 V CB -0.161 31.682 31.823 0.033 0.000 0.679 147 V HN 0.241 nan 8.190 nan 0.000 0.458 148 K N -0.017 120.428 120.400 0.075 0.000 2.753 148 K HA 0.322 4.650 4.320 0.012 0.000 0.185 148 K C -2.259 174.434 176.600 0.154 0.000 1.071 148 K CA -1.886 54.454 56.287 0.089 0.000 0.999 148 K CB 1.327 33.866 32.500 0.065 0.000 1.244 148 K HN 0.143 nan 8.250 nan 0.000 0.594 149 P HA -0.104 nan 4.420 nan 0.000 0.219 149 P C 0.482 177.912 177.300 0.217 0.000 1.146 149 P CA 1.120 64.343 63.100 0.205 0.000 0.808 149 P CB 0.410 32.178 31.700 0.114 0.000 0.779 150 N N -1.279 117.521 118.700 0.166 0.000 2.280 150 N HA 0.035 4.782 4.740 0.012 0.000 0.192 150 N C 0.289 175.904 175.510 0.175 0.000 1.109 150 N CA -0.035 53.104 53.050 0.147 0.000 0.855 150 N CB 0.043 38.589 38.487 0.100 0.000 0.974 150 N HN 0.056 nan 8.380 nan 0.000 0.482 151 V N 1.212 121.249 119.914 0.204 0.000 2.924 151 V HA 0.092 4.220 4.120 0.012 0.000 0.305 151 V C 0.153 176.394 176.094 0.245 0.000 1.073 151 V CA 0.300 62.698 62.300 0.164 0.000 1.098 151 V CB 1.147 33.007 31.823 0.061 0.000 1.000 151 V HN 0.109 nan 8.190 nan 0.000 0.484 152 T N 6.947 121.621 114.554 0.200 0.000 2.795 152 T HA 0.533 4.891 4.350 0.012 0.000 0.282 152 T C -0.739 174.061 174.700 0.166 0.000 0.980 152 T CA -0.149 62.086 62.100 0.226 0.000 1.012 152 T CB 1.080 70.084 68.868 0.226 0.000 0.936 152 T HN 0.513 nan 8.240 nan 0.000 0.457 153 L N 4.240 125.530 121.223 0.111 0.000 2.356 153 L HA 0.709 5.057 4.340 0.012 0.000 0.277 153 L C -1.723 175.168 176.870 0.034 0.000 0.996 153 L CA -0.636 54.260 54.840 0.094 0.000 0.822 153 L CB 0.749 42.770 42.059 -0.064 0.000 1.256 153 L HN 0.512 nan 8.230 nan 0.000 0.413 154 F N 4.449 124.661 119.950 0.437 0.000 2.458 154 F HA 0.667 5.201 4.527 0.012 0.000 0.336 154 F C -0.160 175.848 175.800 0.345 0.000 1.114 154 F CA -0.718 57.537 58.000 0.425 0.000 0.987 154 F CB 2.050 41.363 39.000 0.522 0.000 1.130 154 F HN 0.099 nan 8.300 nan 0.000 0.458 155 V N 3.143 123.276 119.914 0.365 0.000 2.444 155 V HA 0.759 4.887 4.120 0.012 0.000 0.294 155 V C -0.216 175.915 176.094 0.063 0.000 1.022 155 V CA -0.867 61.590 62.300 0.263 0.000 0.850 155 V CB 1.366 33.334 31.823 0.243 0.000 0.992 155 V HN 0.893 nan 8.190 nan 0.000 0.426 156 A N 3.754 126.515 122.820 -0.098 0.000 2.312 156 A HA 0.799 5.126 4.320 0.012 0.000 0.328 156 A C -0.199 177.213 177.584 -0.286 0.000 1.158 156 A CA -0.583 51.113 52.037 -0.568 0.000 0.821 156 A CB 0.850 19.126 19.000 -1.207 0.000 1.170 156 A HN 0.896 nan 8.150 nan 0.000 0.490 157 D N -0.224 119.984 120.400 -0.320 0.000 2.511 157 D HA 0.390 5.037 4.640 0.012 0.000 0.276 157 D C -0.792 175.391 176.300 -0.195 0.000 1.220 157 D CA -0.058 53.901 54.000 -0.067 0.000 1.077 157 D CB 0.102 40.963 40.800 0.101 0.000 1.126 157 D HN 0.444 nan 8.370 nan 0.000 0.583 158 Y N -1.513 118.825 120.300 0.064 0.000 2.457 158 Y HA 0.284 4.841 4.550 0.013 0.000 0.333 158 Y C -0.053 175.822 175.900 -0.042 0.000 1.119 158 Y CA -1.327 56.853 58.100 0.134 0.000 1.143 158 Y CB 1.174 39.663 38.460 0.050 0.000 1.230 158 Y HN 0.265 nan 8.280 nan 0.000 0.469 159 Y N 0.882 121.329 120.300 0.246 0.000 2.683 159 Y HA 0.175 4.732 4.550 0.011 0.000 0.340 159 Y C -2.256 173.627 175.900 -0.027 0.000 1.245 159 Y CA -2.923 55.208 58.100 0.051 0.000 1.485 159 Y CB -0.384 38.123 38.460 0.080 0.000 1.328 159 Y HN 0.327 nan 8.280 nan 0.000 0.603 160 P HA 0.033 nan 4.420 nan 0.000 0.218 160 P C -1.089 176.118 177.300 -0.154 0.000 1.793 160 P CA 0.391 63.383 63.100 -0.181 0.000 0.941 160 P CB -0.401 31.219 31.700 -0.134 0.000 1.919 161 W N 3.700 124.788 121.300 -0.352 0.000 3.405 161 W HA 0.266 4.930 4.660 0.007 0.000 0.329 161 W C -2.778 173.646 176.519 -0.158 0.000 1.142 161 W CA -2.163 55.077 57.345 -0.175 0.000 1.235 161 W CB 2.687 32.149 29.460 0.002 0.000 1.341 161 W HN -0.048 nan 8.180 nan 0.000 0.481 162 P HA -0.030 nan 4.420 nan 0.000 0.271 162 P C 0.560 177.585 177.300 -0.457 0.000 1.233 162 P CA 0.415 62.975 63.100 -0.901 0.000 0.789 162 P CB 1.088 32.370 31.700 -0.696 0.000 0.951 163 E N 1.954 121.911 120.200 -0.405 0.000 2.147 163 E HA -0.252 4.105 4.350 0.012 0.000 0.199 163 E C 1.895 178.402 176.600 -0.155 0.000 1.005 163 E CA 2.219 58.511 56.400 -0.180 0.000 0.810 163 E CB -1.042 28.583 29.700 -0.125 0.000 0.736 163 E HN 0.476 nan 8.360 nan 0.000 0.460 164 A N 0.204 122.909 122.820 -0.192 0.000 2.024 164 A HA -0.174 4.154 4.320 0.012 0.000 0.220 164 A C 2.215 179.723 177.584 -0.126 0.000 1.164 164 A CA 1.437 53.386 52.037 -0.147 0.000 0.643 164 A CB -0.676 18.225 19.000 -0.164 0.000 0.806 164 A HN 0.435 nan 8.150 nan 0.000 0.451 165 I N -0.205 120.266 120.570 -0.164 0.000 2.567 165 I HA -0.180 3.998 4.170 0.012 0.000 0.257 165 I C 2.001 178.096 176.117 -0.038 0.000 1.184 165 I CA 1.333 62.551 61.300 -0.137 0.000 1.451 165 I CB -0.233 37.621 38.000 -0.244 0.000 1.089 165 I HN 0.262 nan 8.210 nan 0.000 0.441 166 K N -0.337 120.035 120.400 -0.047 0.000 2.152 166 K HA -0.259 4.069 4.320 0.012 0.000 0.206 166 K C 2.057 178.657 176.600 -0.001 0.000 1.048 166 K CA 1.429 57.705 56.287 -0.018 0.000 0.933 166 K CB -0.233 32.254 32.500 -0.021 0.000 0.721 166 K HN 0.496 nan 8.250 nan 0.000 0.447 167 Q N -0.151 119.652 119.800 0.004 0.000 2.124 167 Q HA -0.216 4.131 4.340 0.012 0.000 0.202 167 Q C 1.881 177.925 176.000 0.073 0.000 0.977 167 Q CA 1.423 57.238 55.803 0.021 0.000 0.850 167 Q CB -0.046 28.697 28.738 0.008 0.000 0.901 167 Q HN 0.365 nan 8.270 nan 0.000 0.429 168 Y N 1.064 121.337 120.300 -0.045 0.000 2.243 168 Y HA -0.099 4.458 4.550 0.012 0.000 0.293 168 Y C 1.739 177.655 175.900 0.026 0.000 1.124 168 Y CA 1.399 59.489 58.100 -0.017 0.000 1.159 168 Y CB -0.319 38.114 38.460 -0.044 0.000 1.008 168 Y HN 0.180 nan 8.280 nan 0.000 0.527 169 N N 0.844 119.495 118.700 -0.083 0.000 2.094 169 N HA -0.227 4.521 4.740 0.012 0.000 0.191 169 N C 2.017 177.444 175.510 -0.138 0.000 1.023 169 N CA 1.692 54.672 53.050 -0.116 0.000 0.857 169 N CB -0.858 37.629 38.487 0.001 0.000 1.013 169 N HN 0.516 nan 8.380 nan 0.000 0.426 170 A N 0.544 123.312 122.820 -0.087 0.000 1.948 170 A HA -0.141 4.186 4.320 0.012 0.000 0.220 170 A C 2.337 179.845 177.584 -0.126 0.000 1.177 170 A CA 2.033 54.019 52.037 -0.085 0.000 0.636 170 A CB -0.784 18.189 19.000 -0.045 0.000 0.815 170 A HN 0.268 nan 8.150 nan 0.000 0.449 171 V N -2.710 117.121 119.914 -0.137 0.000 3.129 171 V HA 0.006 4.133 4.120 0.012 0.000 0.259 171 V C 2.000 177.978 176.094 -0.194 0.000 1.116 171 V CA 1.308 63.533 62.300 -0.126 0.000 1.127 171 V CB -0.682 31.116 31.823 -0.042 0.000 0.742 171 V HN 0.473 nan 8.190 nan 0.000 0.474 172 I N 0.707 121.103 120.570 -0.290 0.000 2.233 172 I HA -0.018 4.159 4.170 0.012 0.000 0.243 172 I C 0.038 175.879 176.117 -0.460 0.000 1.093 172 I CA 1.283 62.397 61.300 -0.311 0.000 1.380 172 I CB -1.456 36.385 38.000 -0.266 0.000 1.067 172 I HN 0.337 nan 8.210 nan 0.000 0.413 173 P HA -0.142 nan 4.420 nan 0.000 0.216 173 P C 1.623 178.675 177.300 -0.413 0.000 1.150 173 P CA 1.780 64.346 63.100 -0.890 0.000 0.837 173 P CB -0.289 30.924 31.700 -0.811 0.000 0.786 174 G N -0.456 108.181 108.800 -0.273 0.000 2.408 174 G HA2 -0.193 3.774 3.960 0.012 0.000 0.217 174 G HA3 -0.193 3.774 3.960 0.012 0.000 0.217 174 G C 1.559 176.386 174.900 -0.122 0.000 1.150 174 G CA 0.394 45.398 45.100 -0.161 0.000 0.776 174 G HN 0.236 nan 8.290 nan 0.000 0.542 175 I N 0.342 120.840 120.570 -0.121 0.000 2.179 175 I HA -0.149 4.028 4.170 0.012 0.000 0.242 175 I C 2.759 178.842 176.117 -0.058 0.000 1.088 175 I CA 0.530 61.791 61.300 -0.065 0.000 1.357 175 I CB -0.210 37.769 38.000 -0.035 0.000 1.051 175 I HN 0.018 nan 8.210 nan 0.000 0.409 176 V N 0.223 120.083 119.914 -0.091 0.000 2.343 176 V HA -0.302 3.825 4.120 0.012 0.000 0.247 176 V C 2.447 178.500 176.094 -0.068 0.000 1.051 176 V CA 1.910 64.179 62.300 -0.053 0.000 1.036 176 V CB -0.629 31.175 31.823 -0.031 0.000 0.654 176 V HN 0.419 nan 8.190 nan 0.000 0.451 177 Q N 0.137 119.880 119.800 -0.094 0.000 2.124 177 Q HA -0.245 4.103 4.340 0.012 0.000 0.202 177 Q C 2.245 178.206 176.000 -0.064 0.000 0.977 177 Q CA 2.037 57.796 55.803 -0.073 0.000 0.850 177 Q CB -0.428 28.264 28.738 -0.077 0.000 0.901 177 Q HN 0.710 nan 8.270 nan 0.000 0.429 178 Q N -0.547 119.217 119.800 -0.060 0.000 2.096 178 Q HA -0.207 4.141 4.340 0.012 0.000 0.204 178 Q C 1.548 177.516 176.000 -0.054 0.000 0.982 178 Q CA 1.704 57.478 55.803 -0.049 0.000 0.850 178 Q CB 0.064 28.779 28.738 -0.039 0.000 0.901 178 Q HN 0.219 nan 8.270 nan 0.000 0.422 179 K N -0.370 119.997 120.400 -0.055 0.000 2.062 179 K HA -0.026 4.302 4.320 0.012 0.000 0.205 179 K C 2.038 178.564 176.600 -0.122 0.000 1.051 179 K CA 0.977 57.222 56.287 -0.071 0.000 0.941 179 K CB -0.273 32.211 32.500 -0.028 0.000 0.719 179 K HN 0.243 nan 8.250 nan 0.000 0.440 180 A N 2.579 125.324 122.820 -0.126 0.000 1.902 180 A HA -0.187 4.141 4.320 0.012 0.000 0.217 180 A C 1.874 179.390 177.584 -0.112 0.000 1.181 180 A CA 1.588 53.529 52.037 -0.161 0.000 0.623 180 A CB -0.502 18.404 19.000 -0.157 0.000 0.818 180 A HN 0.255 nan 8.150 nan 0.000 0.443 181 N N 0.529 119.182 118.700 -0.079 0.000 2.272 181 N HA -0.088 4.660 4.740 0.012 0.000 0.185 181 N C 1.554 177.027 175.510 -0.063 0.000 1.014 181 N CA 1.381 54.397 53.050 -0.057 0.000 0.870 181 N CB -0.481 37.980 38.487 -0.044 0.000 0.975 181 N HN 0.495 nan 8.380 nan 0.000 0.433 182 A N -0.499 122.273 122.820 -0.079 0.000 2.206 182 A HA 0.391 4.718 4.320 0.012 0.000 0.211 182 A C 1.527 179.049 177.584 -0.103 0.000 1.158 182 A CA 1.026 53.014 52.037 -0.082 0.000 0.761 182 A CB -0.182 18.768 19.000 -0.083 0.000 0.801 182 A HN 0.339 nan 8.150 nan 0.000 0.473 183 G N -1.298 107.429 108.800 -0.122 0.000 2.184 183 G HA2 -0.156 3.811 3.960 0.012 0.000 0.206 183 G HA3 -0.156 3.811 3.960 0.012 0.000 0.206 183 G C 0.047 174.824 174.900 -0.206 0.000 0.995 183 G CA -0.032 44.990 45.100 -0.130 0.000 0.651 183 G HN 0.294 nan 8.290 nan 0.000 0.511 184 K N 0.867 121.090 120.400 -0.294 0.000 2.270 184 K HA 0.284 4.612 4.320 0.012 0.000 0.276 184 K C 0.604 176.959 176.600 -0.409 0.000 1.023 184 K CA -0.257 55.724 56.287 -0.510 0.000 0.955 184 K CB 0.847 32.943 32.500 -0.674 0.000 0.975 184 K HN 0.279 nan 8.250 nan 0.000 0.471 185 K N 1.721 121.914 120.400 -0.345 0.000 2.480 185 K HA 0.115 4.443 4.320 0.012 0.000 0.241 185 K C -0.204 176.298 176.600 -0.164 0.000 1.261 185 K CA -0.142 56.044 56.287 -0.168 0.000 1.193 185 K CB 0.185 32.761 32.500 0.128 0.000 1.598 185 K HN 0.163 nan 8.250 nan 0.000 0.278 186 V N 2.294 121.893 119.914 -0.525 0.000 2.656 186 V HA 0.499 4.627 4.120 0.012 0.000 0.307 186 V C -1.730 173.929 176.094 -0.726 0.000 1.051 186 V CA -0.737 61.362 62.300 -0.335 0.000 0.893 186 V CB 1.066 32.931 31.823 0.070 0.000 0.999 186 V HN 0.405 nan 8.190 nan 0.000 0.426 187 Y N 5.510 125.784 120.300 -0.044 0.000 2.492 187 Y HA 0.541 5.098 4.550 0.012 0.000 0.346 187 Y C -0.551 175.458 175.900 0.183 0.000 0.997 187 Y CA -0.867 57.257 58.100 0.039 0.000 1.025 187 Y CB 1.909 40.331 38.460 -0.064 0.000 1.263 187 Y HN 0.689 nan 8.280 nan 0.000 0.454 188 F N 3.092 123.127 119.950 0.141 0.000 2.410 188 F HA 0.640 5.174 4.527 0.012 0.000 0.348 188 F C -0.762 174.909 175.800 -0.216 0.000 1.106 188 F CA -1.215 56.762 58.000 -0.038 0.000 1.163 188 F CB 0.735 39.683 39.000 -0.087 0.000 1.129 188 F HN 0.180 nan 8.300 nan 0.000 0.516 189 V N 7.234 126.528 119.914 -1.034 0.000 2.313 189 V HA 0.206 4.333 4.120 0.012 0.000 0.278 189 V C 0.012 174.938 176.094 -1.947 0.000 1.017 189 V CA -1.008 60.398 62.300 -1.491 0.000 0.823 189 V CB 1.124 32.182 31.823 -1.276 0.000 1.010 189 V HN 0.688 nan 8.190 nan 0.000 0.443 190 K N 4.688 123.825 120.400 -2.105 0.000 2.278 190 K HA 0.315 4.642 4.320 0.012 0.000 0.237 190 K C 1.026 177.144 176.600 -0.803 0.000 1.229 190 K CA -0.212 55.259 56.287 -1.361 0.000 1.155 190 K CB -0.045 31.986 32.500 -0.782 0.000 1.590 190 K HN 0.690 nan 8.250 nan 0.000 0.290 191 L N 0.843 121.557 121.223 -0.848 0.000 2.187 191 L HA -0.198 4.149 4.340 0.012 0.000 0.213 191 L C 2.111 178.820 176.870 -0.269 0.000 1.100 191 L CA 1.214 55.690 54.840 -0.607 0.000 0.765 191 L CB -0.541 41.023 42.059 -0.825 0.000 0.904 191 L HN 0.545 nan 8.230 nan 0.000 0.437 192 S N -0.245 115.330 115.700 -0.209 0.000 2.507 192 S HA -0.193 4.285 4.470 0.012 0.000 0.235 192 S C 1.580 176.165 174.600 -0.025 0.000 0.988 192 S CA 0.952 59.117 58.200 -0.058 0.000 0.944 192 S CB -0.455 62.734 63.200 -0.018 0.000 0.762 192 S HN 0.716 nan 8.310 nan 0.000 0.526 193 E N 0.987 121.151 120.200 -0.059 0.000 2.511 193 E HA 0.092 4.450 4.350 0.012 0.000 0.196 193 E C 0.752 177.368 176.600 0.026 0.000 1.066 193 E CA -0.367 56.032 56.400 -0.001 0.000 0.871 193 E CB -0.444 29.263 29.700 0.012 0.000 0.863 193 E HN 0.692 nan 8.360 nan 0.000 0.520 194 I N 2.610 123.197 120.570 0.028 0.000 2.989 194 I HA -0.189 3.989 4.170 0.012 0.000 0.311 194 I C 0.396 176.587 176.117 0.123 0.000 1.221 194 I CA 0.401 61.748 61.300 0.079 0.000 1.449 194 I CB 0.612 38.692 38.000 0.133 0.000 1.325 194 I HN 0.220 nan 8.210 nan 0.000 0.557 195 Q N 8.509 128.366 119.800 0.094 0.000 2.513 195 Q HA 0.011 4.358 4.340 0.012 0.000 0.227 195 Q C -1.250 174.818 176.000 0.113 0.000 1.257 195 Q CA -0.233 55.623 55.803 0.088 0.000 0.915 195 Q CB -0.012 28.749 28.738 0.037 0.000 1.507 195 Q HN 0.519 nan 8.270 nan 0.000 0.543 196 F N 3.800 123.755 119.950 0.008 0.000 2.438 196 F HA 0.202 4.736 4.527 0.010 0.000 0.356 196 F C -0.393 175.386 175.800 -0.034 0.000 1.099 196 F CA -0.482 57.517 58.000 -0.003 0.000 1.185 196 F CB 0.814 39.844 39.000 0.051 0.000 1.115 196 F HN 0.354 nan 8.300 nan 0.000 0.526 197 D N 6.312 126.241 120.400 -0.784 0.000 2.473 197 D HA 0.168 4.816 4.640 0.012 0.000 0.253 197 D C 0.927 176.644 176.300 -0.972 0.000 1.233 197 D CA -0.539 53.067 54.000 -0.656 0.000 0.908 197 D CB 0.974 41.573 40.800 -0.335 0.000 1.170 197 D HN 0.711 nan 8.370 nan 0.000 0.558 198 R N 3.005 122.904 120.500 -1.001 0.000 2.159 198 R HA -0.108 4.239 4.340 0.012 0.000 0.237 198 R C 0.283 176.278 176.300 -0.509 0.000 1.131 198 R CA 0.745 56.324 56.100 -0.869 0.000 0.982 198 R CB -0.238 29.657 30.300 -0.674 0.000 0.868 198 R HN 0.208 nan 8.270 nan 0.000 0.453 199 N N 0.761 119.244 118.700 -0.362 0.000 2.494 199 N HA -0.059 4.688 4.740 0.012 0.000 0.182 199 N C 1.229 176.620 175.510 -0.199 0.000 1.076 199 N CA 1.669 54.584 53.050 -0.224 0.000 0.908 199 N CB 0.410 38.804 38.487 -0.155 0.000 0.967 199 N HN 0.611 nan 8.380 nan 0.000 0.449 200 T N -3.803 110.597 114.554 -0.255 0.000 2.989 200 T HA 0.159 4.516 4.350 0.012 0.000 0.250 200 T C 0.926 175.500 174.700 -0.211 0.000 0.981 200 T CA -0.033 61.953 62.100 -0.190 0.000 0.980 200 T CB 0.244 69.017 68.868 -0.159 0.000 1.133 200 T HN -0.220 nan 8.240 nan 0.000 0.489 201 D N 0.888 121.089 120.400 -0.332 0.000 2.360 201 D HA 0.278 4.926 4.640 0.012 0.000 0.210 201 D C 0.108 176.241 176.300 -0.278 0.000 1.047 201 D CA 0.076 53.894 54.000 -0.303 0.000 0.854 201 D CB 0.517 41.087 40.800 -0.383 0.000 0.936 201 D HN 0.360 nan 8.370 nan 0.000 0.514 202 I N 1.377 121.773 120.570 -0.290 0.000 2.412 202 I HA 0.141 4.319 4.170 0.012 0.000 0.296 202 I C 1.054 177.089 176.117 -0.137 0.000 0.987 202 I CA -0.901 60.266 61.300 -0.223 0.000 1.180 202 I CB 1.505 39.317 38.000 -0.313 0.000 1.340 202 I HN -0.169 nan 8.210 nan 0.000 0.455 203 S N 6.470 122.102 115.700 -0.114 0.000 2.626 203 S HA 0.138 4.616 4.470 0.012 0.000 0.257 203 S C 1.421 175.967 174.600 -0.089 0.000 1.288 203 S CA -0.564 57.579 58.200 -0.094 0.000 0.980 203 S CB 0.520 63.591 63.200 -0.216 0.000 0.975 203 S HN 0.753 nan 8.310 nan 0.000 0.577 204 W N 1.195 122.523 121.300 0.047 0.000 2.359 204 W HA -0.140 4.527 4.660 0.011 0.000 0.275 204 W C 0.614 177.181 176.519 0.079 0.000 1.217 204 W CA 1.386 58.762 57.345 0.051 0.000 1.196 204 W CB -1.365 28.121 29.460 0.043 0.000 1.129 204 W HN 0.826 nan 8.180 nan 0.000 0.566 205 D N -0.246 119.726 120.400 -0.712 0.000 2.349 205 D HA 0.096 4.744 4.640 0.012 0.000 0.224 205 D C 1.942 178.173 176.300 -0.115 0.000 1.029 205 D CA 1.113 54.815 54.000 -0.498 0.000 0.879 205 D CB -0.777 39.539 40.800 -0.806 0.000 0.906 205 D HN 0.291 nan 8.370 nan 0.000 0.528 206 G N -0.259 108.520 108.800 -0.035 0.000 2.184 206 G HA2 -0.308 3.659 3.960 0.012 0.000 0.264 206 G HA3 -0.308 3.659 3.960 0.012 0.000 0.264 206 G C 0.522 175.592 174.900 0.284 0.000 0.975 206 G CA 0.792 45.967 45.100 0.124 0.000 0.642 206 G HN 0.500 nan 8.290 nan 0.000 0.536 207 L N -1.223 120.086 121.223 0.144 0.000 2.658 207 L HA 0.535 4.883 4.340 0.012 0.000 0.201 207 L C 0.976 177.911 176.870 0.109 0.000 1.050 207 L CA 0.590 55.525 54.840 0.158 0.000 0.893 207 L CB 0.029 42.002 42.059 -0.143 0.000 1.503 207 L HN 0.275 nan 8.230 nan 0.000 0.485 208 H N 0.176 119.303 119.070 0.095 0.000 2.505 208 H HA 0.490 5.054 4.556 0.013 0.000 0.355 208 H C -0.390 174.865 175.328 -0.121 0.000 1.179 208 H CA -0.491 55.589 56.048 0.053 0.000 1.343 208 H CB 0.615 30.377 29.762 0.001 0.000 1.501 208 H HN 0.076 nan 8.280 nan 0.000 0.569 209 L N 1.580 122.673 121.223 -0.216 0.000 2.461 209 L HA 0.054 4.401 4.340 0.012 0.000 0.272 209 L C 0.805 177.485 176.870 -0.316 0.000 1.197 209 L CA -0.288 54.233 54.840 -0.532 0.000 0.836 209 L CB 0.462 41.832 42.059 -1.147 0.000 1.105 209 L HN 0.738 nan 8.230 nan 0.000 0.477 210 S N 0.545 116.122 115.700 -0.205 0.000 2.641 210 S HA 0.060 4.538 4.470 0.012 0.000 0.261 210 S C 0.909 175.547 174.600 0.063 0.000 1.257 210 S CA -0.434 57.747 58.200 -0.032 0.000 0.983 210 S CB 1.055 64.232 63.200 -0.038 0.000 0.990 210 S HN 0.738 nan 8.310 nan 0.000 0.572 211 E N -0.408 119.878 120.200 0.143 0.000 2.085 211 E HA -0.155 4.202 4.350 0.012 0.000 0.194 211 E C 1.720 178.398 176.600 0.131 0.000 0.994 211 E CA 1.312 57.821 56.400 0.182 0.000 0.801 211 E CB -0.146 29.628 29.700 0.123 0.000 0.743 211 E HN 0.660 nan 8.360 nan 0.000 0.453 212 I N 0.655 121.258 120.570 0.055 0.000 2.226 212 I HA -0.175 4.002 4.170 0.012 0.000 0.245 212 I C 2.481 178.602 176.117 0.008 0.000 1.100 212 I CA 1.522 62.836 61.300 0.022 0.000 1.374 212 I CB -1.428 36.561 38.000 -0.018 0.000 1.057 212 I HN 0.275 nan 8.210 nan 0.000 0.413 213 G N -0.287 108.479 108.800 -0.057 0.000 2.418 213 G HA2 -0.282 3.686 3.960 0.012 0.000 0.217 213 G HA3 -0.282 3.686 3.960 0.012 0.000 0.217 213 G C 1.568 176.442 174.900 -0.043 0.000 1.158 213 G CA 0.464 45.492 45.100 -0.121 0.000 0.771 213 G HN 0.260 nan 8.290 nan 0.000 0.545 214 Y N 0.965 121.304 120.300 0.065 0.000 2.274 214 Y HA 0.001 4.560 4.550 0.014 0.000 0.290 214 Y C 2.832 178.824 175.900 0.153 0.000 1.145 214 Y CA 1.204 59.392 58.100 0.146 0.000 1.203 214 Y CB -0.081 38.463 38.460 0.141 0.000 0.984 214 Y HN 0.143 nan 8.280 nan 0.000 0.533 215 K N 0.177 120.722 120.400 0.242 0.000 2.057 215 K HA -0.176 4.152 4.320 0.012 0.000 0.207 215 K C 2.010 178.690 176.600 0.133 0.000 1.049 215 K CA 1.439 57.826 56.287 0.166 0.000 0.931 215 K CB -0.134 32.427 32.500 0.102 0.000 0.714 215 K HN 0.266 nan 8.250 nan 0.000 0.440 216 K N 0.571 121.028 120.400 0.095 0.000 2.063 216 K HA -0.116 4.211 4.320 0.012 0.000 0.208 216 K C 2.051 178.699 176.600 0.079 0.000 1.048 216 K CA 1.085 57.411 56.287 0.065 0.000 0.928 216 K CB -0.086 32.437 32.500 0.038 0.000 0.713 216 K HN 0.079 nan 8.250 nan 0.000 0.442 217 I N 1.203 121.848 120.570 0.124 0.000 2.226 217 I HA -0.223 3.954 4.170 0.012 0.000 0.245 217 I C 2.525 178.763 176.117 0.202 0.000 1.100 217 I CA 1.223 62.588 61.300 0.108 0.000 1.374 217 I CB -1.344 36.798 38.000 0.237 0.000 1.057 217 I HN 0.116 nan 8.210 nan 0.000 0.413 218 A N 1.102 124.120 122.820 0.330 0.000 1.908 218 A HA -0.265 4.062 4.320 0.012 0.000 0.218 218 A C 2.107 179.844 177.584 0.254 0.000 1.181 218 A CA 2.360 54.614 52.037 0.362 0.000 0.627 218 A CB -1.076 18.114 19.000 0.317 0.000 0.818 218 A HN 0.471 nan 8.150 nan 0.000 0.445 219 N N -0.368 118.424 118.700 0.153 0.000 2.223 219 N HA -0.051 4.697 4.740 0.012 0.000 0.185 219 N C 1.469 177.048 175.510 0.115 0.000 1.016 219 N CA 1.481 54.594 53.050 0.106 0.000 0.863 219 N CB -0.303 38.208 38.487 0.040 0.000 0.983 219 N HN 0.591 nan 8.380 nan 0.000 0.429 220 I N -1.201 119.396 120.570 0.045 0.000 2.333 220 I HA -0.163 4.014 4.170 0.012 0.000 0.246 220 I C 1.513 177.603 176.117 -0.046 0.000 1.106 220 I CA 0.767 62.055 61.300 -0.019 0.000 1.411 220 I CB -0.233 37.670 38.000 -0.161 0.000 1.082 220 I HN 0.228 nan 8.210 nan 0.000 0.420 221 W N 0.408 121.582 121.300 -0.209 0.000 2.318 221 W HA -0.303 4.365 4.660 0.013 0.000 0.313 221 W C 2.679 179.070 176.519 -0.214 0.000 1.221 221 W CA 1.670 58.797 57.345 -0.363 0.000 1.266 221 W CB -0.828 28.320 29.460 -0.521 0.000 1.150 221 W HN 0.121 nan 8.180 nan 0.000 0.496 222 Y N 1.562 121.903 120.300 0.069 0.000 2.097 222 Y HA -0.359 4.198 4.550 0.012 0.000 0.282 222 Y C 2.657 178.531 175.900 -0.044 0.000 1.152 222 Y CA 2.645 60.754 58.100 0.015 0.000 1.136 222 Y CB -0.730 37.747 38.460 0.028 0.000 0.975 222 Y HN -0.103 nan 8.280 nan 0.000 0.498 223 K N -0.855 119.608 120.400 0.104 0.000 2.059 223 K HA -0.286 4.041 4.320 0.012 0.000 0.212 223 K C 1.679 178.105 176.600 -0.289 0.000 1.050 223 K CA 2.325 58.548 56.287 -0.106 0.000 0.927 223 K CB -0.641 31.764 32.500 -0.157 0.000 0.714 223 K HN 0.486 nan 8.250 nan 0.000 0.447 224 Y N -0.056 120.132 120.300 -0.188 0.000 2.523 224 Y HA -0.033 4.524 4.550 0.012 0.000 0.279 224 Y C 2.306 178.095 175.900 -0.185 0.000 1.139 224 Y CA 1.232 59.227 58.100 -0.175 0.000 1.296 224 Y CB 0.504 38.823 38.460 -0.235 0.000 1.045 224 Y HN 0.358 nan 8.280 nan 0.000 0.538 225 T N -3.861 110.561 114.554 -0.220 0.000 2.969 225 T HA 0.014 4.371 4.350 0.012 0.000 0.250 225 T C 1.721 176.284 174.700 -0.228 0.000 1.021 225 T CA 0.208 62.092 62.100 -0.359 0.000 1.003 225 T CB -0.452 68.064 68.868 -0.587 0.000 1.040 225 T HN 0.121 nan 8.240 nan 0.000 0.492 226 I N 3.059 123.408 120.570 -0.369 0.000 2.226 226 I HA -0.117 4.060 4.170 0.012 0.000 0.245 226 I C 1.638 177.626 176.117 -0.215 0.000 1.100 226 I CA 1.476 62.519 61.300 -0.428 0.000 1.374 226 I CB -0.431 37.038 38.000 -0.885 0.000 1.057 226 I HN 0.141 nan 8.210 nan 0.000 0.413 227 D N 0.282 120.580 120.400 -0.169 0.000 2.117 227 D HA -0.150 4.497 4.640 0.012 0.000 0.197 227 D C 2.340 178.606 176.300 -0.056 0.000 0.987 227 D CA 1.720 55.661 54.000 -0.098 0.000 0.829 227 D CB -0.161 40.587 40.800 -0.087 0.000 0.961 227 D HN 0.412 nan 8.370 nan 0.000 0.460 228 I N 0.773 121.322 120.570 -0.035 0.000 2.252 228 I HA -0.214 3.963 4.170 0.012 0.000 0.245 228 I C 2.474 178.624 176.117 0.055 0.000 1.102 228 I CA 0.576 61.879 61.300 0.005 0.000 1.385 228 I CB -0.084 37.929 38.000 0.021 0.000 1.064 228 I HN -0.055 nan 8.210 nan 0.000 0.414 229 L N 0.033 121.290 121.223 0.056 0.000 2.046 229 L HA -0.192 4.155 4.340 0.012 0.000 0.208 229 L C 2.771 179.646 176.870 0.008 0.000 1.077 229 L CA 1.358 56.227 54.840 0.048 0.000 0.747 229 L CB -0.608 41.463 42.059 0.020 0.000 0.896 229 L HN 0.163 nan 8.230 nan 0.000 0.432 230 R N -0.057 120.430 120.500 -0.023 0.000 2.091 230 R HA -0.180 4.168 4.340 0.012 0.000 0.238 230 R C 2.406 178.702 176.300 -0.005 0.000 1.136 230 R CA 1.467 57.554 56.100 -0.022 0.000 0.959 230 R CB -0.522 29.757 30.300 -0.035 0.000 0.856 230 R HN 0.381 nan 8.270 nan 0.000 0.437 231 A N 1.203 124.023 122.820 0.000 0.000 1.902 231 A HA -0.119 4.208 4.320 0.012 0.000 0.217 231 A C 2.205 179.803 177.584 0.022 0.000 1.181 231 A CA 1.084 53.127 52.037 0.010 0.000 0.623 231 A CB -0.515 18.492 19.000 0.011 0.000 0.818 231 A HN 0.179 nan 8.150 nan 0.000 0.443 232 L N -0.852 120.392 121.223 0.035 0.000 2.083 232 L HA -0.202 4.146 4.340 0.012 0.000 0.209 232 L C 3.027 179.914 176.870 0.028 0.000 1.083 232 L CA 1.075 55.942 54.840 0.044 0.000 0.752 232 L CB -0.452 41.647 42.059 0.067 0.000 0.899 232 L HN 0.454 nan 8.230 nan 0.000 0.433 233 A N -0.219 122.611 122.820 0.016 0.000 1.968 233 A HA 0.110 4.438 4.320 0.012 0.000 0.217 233 A C 1.470 179.056 177.584 0.005 0.000 1.169 233 A CA 1.064 53.104 52.037 0.005 0.000 0.638 233 A CB -0.780 18.216 19.000 -0.007 0.000 0.812 233 A HN 0.378 nan 8.150 nan 0.000 0.446 234 G N 0.000 108.804 108.800 0.006 0.000 5.446 234 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 234 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 234 G CA 0.000 45.103 45.100 0.005 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925