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 3g5w_1_C DATA FIRST_RESID 44 DATA SEQUENCE EKREFDLSIE DTRIVLVGKR DFHTFAFNGQ VPAPLIHVME GDDVTVNVTN DATA SEQUENCE MTTLPHTIHW HGMLQRGTWQ SDGVPHATQH AIEPGDTFTY KFKAEPAGTM DATA SEQUENCE WYHCHVNVNE HVTMRGMWGP LIVEPKNPLP IEKTVTKDYI LMLSDWVSSW DATA SEQUENCE ANKPGEGGIP GDVFDYYTIN AKSFPETQPI RVKKGDVIRL RLIGAGDHVH DATA SEQUENCE AIHTHGHISQ IAFKDGFPLD KPIKGDTVLI GPGERYDVIL NMDNPGLWMI DATA SEQUENCE HDHVDTHTTN GDKPDGGIMT TIEYEEVGID HPFYVWKDKK FVPDFYYEES DATA SEQUENCE LKKDLGMHNS KVFKGEPI 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.529 176.600 -0.118 0.000 1.382 44 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 44 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 45 K N 2.974 123.294 120.400 -0.133 0.000 2.322 45 K HA 0.374 4.695 4.320 0.001 0.000 0.283 45 K C -0.392 176.066 176.600 -0.236 0.000 1.042 45 K CA 0.013 56.188 56.287 -0.186 0.000 0.958 45 K CB 0.865 33.265 32.500 -0.167 0.000 0.984 45 K HN 0.263 nan 8.250 nan 0.000 0.473 46 R N 2.237 122.525 120.500 -0.353 0.000 2.628 46 R HA 0.272 4.613 4.340 0.001 0.000 0.288 46 R C -1.052 174.748 176.300 -0.834 0.000 0.980 46 R CA -0.832 54.943 56.100 -0.542 0.000 0.891 46 R CB 2.227 32.224 30.300 -0.506 0.000 1.188 46 R HN 0.604 nan 8.270 nan 0.000 0.450 47 E N 3.078 122.740 120.200 -0.898 0.000 2.246 47 E HA 0.428 4.779 4.350 0.001 0.000 0.266 47 E C -1.507 174.662 176.600 -0.719 0.000 0.880 47 E CA -0.541 55.407 56.400 -0.755 0.000 0.762 47 E CB 1.033 30.511 29.700 -0.370 0.000 1.180 47 E HN 0.284 nan 8.360 nan 0.000 0.416 48 F N 1.498 121.384 119.950 -0.107 0.000 2.577 48 F HA 0.475 5.003 4.527 0.001 0.000 0.318 48 F C -0.166 175.624 175.800 -0.017 0.000 1.065 48 F CA -1.086 56.874 58.000 -0.067 0.000 0.929 48 F CB 1.533 40.484 39.000 -0.082 0.000 1.237 48 F HN 0.245 nan 8.300 nan 0.000 0.468 49 D N 1.890 122.417 120.400 0.211 0.000 2.256 49 D HA 0.656 5.297 4.640 0.001 0.000 0.246 49 D C -0.852 175.552 176.300 0.175 0.000 1.042 49 D CA -0.130 53.965 54.000 0.159 0.000 0.841 49 D CB 2.098 42.966 40.800 0.114 0.000 1.223 49 D HN 0.340 nan 8.370 nan 0.000 0.470 50 L N 1.297 122.637 121.223 0.195 0.000 2.410 50 L HA 0.409 4.750 4.340 0.001 0.000 0.270 50 L C 0.153 177.166 176.870 0.239 0.000 0.983 50 L CA -0.776 54.198 54.840 0.224 0.000 0.822 50 L CB 2.013 44.215 42.059 0.238 0.000 1.285 50 L HN 0.363 nan 8.230 nan 0.000 0.409 51 S N 2.700 118.532 115.700 0.220 0.000 2.651 51 S HA 0.784 5.254 4.470 0.001 0.000 0.291 51 S C -0.553 174.166 174.600 0.198 0.000 1.141 51 S CA -0.753 57.558 58.200 0.184 0.000 1.027 51 S CB 1.746 65.021 63.200 0.126 0.000 1.043 51 S HN 0.441 nan 8.310 nan 0.000 0.530 52 I N 1.409 122.052 120.570 0.121 0.000 2.382 52 I HA 0.454 4.624 4.170 0.001 0.000 0.286 52 I C -0.449 175.657 176.117 -0.018 0.000 1.002 52 I CA -0.376 60.907 61.300 -0.027 0.000 1.135 52 I CB 1.507 39.432 38.000 -0.125 0.000 1.288 52 I HN 0.707 nan 8.210 nan 0.000 0.448 53 E N 4.910 125.092 120.200 -0.030 0.000 2.272 53 E HA 0.295 4.646 4.350 0.001 0.000 0.269 53 E C -1.436 175.191 176.600 0.044 0.000 0.877 53 E CA -0.941 55.469 56.400 0.018 0.000 0.755 53 E CB 2.241 31.952 29.700 0.018 0.000 1.192 53 E HN 0.434 nan 8.360 nan 0.000 0.422 54 D N 2.435 122.891 120.400 0.092 0.000 2.401 54 D HA 0.090 4.731 4.640 0.001 0.000 0.254 54 D C -0.596 175.651 176.300 -0.087 0.000 1.192 54 D CA 0.830 54.894 54.000 0.106 0.000 0.885 54 D CB 0.980 41.889 40.800 0.181 0.000 1.147 54 D HN 0.218 nan 8.370 nan 0.000 0.478 55 T N 2.400 116.844 114.554 -0.184 0.000 2.952 55 T HA 0.287 4.637 4.350 0.001 0.000 0.305 55 T C -0.025 174.545 174.700 -0.217 0.000 1.064 55 T CA -0.765 61.237 62.100 -0.163 0.000 1.008 55 T CB 2.352 71.165 68.868 -0.092 0.000 1.078 55 T HN 0.243 nan 8.240 nan 0.000 0.459 56 R N 3.242 123.639 120.500 -0.171 0.000 2.265 56 R HA 0.699 5.039 4.340 0.001 0.000 0.319 56 R C -0.262 175.984 176.300 -0.089 0.000 1.006 56 R CA -0.581 55.438 56.100 -0.135 0.000 0.880 56 R CB 0.281 30.508 30.300 -0.122 0.000 1.077 56 R HN 0.741 nan 8.270 nan 0.000 0.454 57 I N 0.383 120.909 120.570 -0.075 0.000 2.957 57 I HA 0.616 4.786 4.170 0.001 0.000 0.310 57 I C -1.106 174.948 176.117 -0.105 0.000 1.063 57 I CA -1.260 59.990 61.300 -0.084 0.000 1.033 57 I CB 2.318 40.260 38.000 -0.098 0.000 1.230 57 I HN 0.203 nan 8.210 nan 0.000 0.447 58 V N 4.140 123.984 119.914 -0.116 0.000 2.444 58 V HA 0.308 4.428 4.120 0.001 0.000 0.294 58 V C 0.806 176.798 176.094 -0.171 0.000 1.022 58 V CA -0.486 61.730 62.300 -0.140 0.000 0.850 58 V CB 1.449 33.209 31.823 -0.105 0.000 0.992 58 V HN 0.765 nan 8.190 nan 0.000 0.426 59 L N 4.747 125.811 121.223 -0.264 0.000 2.068 59 L HA 0.187 4.528 4.340 0.001 0.000 0.204 59 L C 0.306 177.101 176.870 -0.125 0.000 1.076 59 L CA 0.977 55.647 54.840 -0.283 0.000 0.753 59 L CB -0.039 41.709 42.059 -0.517 0.000 0.910 59 L HN 0.618 nan 8.230 nan 0.000 0.439 60 V N -4.624 115.215 119.914 -0.125 0.000 3.177 60 V HA 0.713 4.834 4.120 0.001 0.000 0.287 60 V C 0.295 176.359 176.094 -0.050 0.000 1.465 60 V CA -0.675 61.603 62.300 -0.037 0.000 1.020 60 V CB 0.543 32.412 31.823 0.076 0.000 1.152 60 V HN 0.332 nan 8.190 nan 0.000 0.448 61 G N 2.128 110.910 108.800 -0.029 0.000 2.685 61 G HA2 -0.325 3.635 3.960 0.001 0.000 0.329 61 G HA3 -0.325 3.635 3.960 0.001 0.000 0.329 61 G C 0.499 175.369 174.900 -0.050 0.000 1.271 61 G CA 1.070 46.155 45.100 -0.024 0.000 1.003 61 G HN 1.064 nan 8.290 nan 0.000 0.549 62 K N 0.561 120.934 120.400 -0.045 0.000 2.387 62 K HA 0.191 4.511 4.320 0.001 0.000 0.198 62 K C 1.072 177.611 176.600 -0.102 0.000 1.022 62 K CA -0.210 56.039 56.287 -0.062 0.000 1.128 62 K CB 0.489 32.965 32.500 -0.040 0.000 0.853 62 K HN 0.253 nan 8.250 nan 0.000 0.523 63 R N 3.058 123.464 120.500 -0.156 0.000 2.429 63 R HA -0.005 4.335 4.340 0.001 0.000 0.302 63 R C -0.802 175.352 176.300 -0.243 0.000 1.268 63 R CA -0.441 55.494 56.100 -0.276 0.000 1.090 63 R CB -0.904 29.032 30.300 -0.608 0.000 1.102 63 R HN 0.156 nan 8.270 nan 0.000 0.522 64 D N 1.758 122.053 120.400 -0.175 0.000 2.388 64 D HA 0.269 4.909 4.640 0.001 0.000 0.254 64 D C -0.776 175.466 176.300 -0.096 0.000 1.111 64 D CA -0.287 53.635 54.000 -0.130 0.000 0.993 64 D CB 0.640 41.374 40.800 -0.110 0.000 1.118 64 D HN 0.321 nan 8.370 nan 0.000 0.502 65 F N -0.924 118.908 119.950 -0.196 0.000 2.615 65 F HA 0.163 4.691 4.527 0.001 0.000 0.312 65 F C -0.605 175.155 175.800 -0.066 0.000 1.119 65 F CA -0.906 57.015 58.000 -0.132 0.000 0.979 65 F CB 1.916 40.775 39.000 -0.234 0.000 1.266 65 F HN 0.386 nan 8.300 nan 0.000 0.444 66 H N 2.994 122.060 119.070 -0.005 0.000 2.668 66 H HA 0.426 4.983 4.556 0.001 0.000 0.303 66 H C -0.641 174.652 175.328 -0.059 0.000 1.074 66 H CA 0.431 56.459 56.048 -0.034 0.000 1.406 66 H CB 0.942 30.659 29.762 -0.076 0.000 1.442 66 H HN 0.733 nan 8.280 nan 0.000 0.482 67 T N 1.998 116.556 114.554 0.007 0.000 2.924 67 T HA 0.436 4.787 4.350 0.001 0.000 0.291 67 T C -0.532 174.055 174.700 -0.190 0.000 1.045 67 T CA -0.876 61.128 62.100 -0.159 0.000 1.015 67 T CB 1.028 69.843 68.868 -0.087 0.000 1.103 67 T HN 0.226 nan 8.240 nan 0.000 0.496 68 F N 1.373 121.263 119.950 -0.100 0.000 2.318 68 F HA 0.659 5.187 4.527 0.001 0.000 0.356 68 F C 0.716 176.241 175.800 -0.458 0.000 1.109 68 F CA -1.663 56.179 58.000 -0.263 0.000 1.234 68 F CB -0.191 38.577 39.000 -0.386 0.000 1.545 68 F HN 0.895 nan 8.300 nan 0.000 0.534 69 A N 2.424 125.123 122.820 -0.201 0.000 2.301 69 A HA 0.658 4.979 4.320 0.001 0.000 0.298 69 A C -0.578 176.862 177.584 -0.239 0.000 1.185 69 A CA -0.472 51.404 52.037 -0.268 0.000 0.830 69 A CB 0.095 19.011 19.000 -0.140 0.000 1.112 69 A HN 0.369 nan 8.150 nan 0.000 0.508 70 F N 2.105 122.039 119.950 -0.028 0.000 2.541 70 F HA 0.136 4.663 4.527 0.000 0.000 0.378 70 F C 1.070 176.906 175.800 0.061 0.000 1.068 70 F CA 0.518 58.545 58.000 0.045 0.000 1.199 70 F CB -0.038 39.033 39.000 0.118 0.000 1.091 70 F HN 0.701 nan 8.300 nan 0.000 0.555 71 N N 2.040 120.883 118.700 0.237 0.000 2.708 71 N HA -0.210 4.530 4.740 0.001 0.000 0.249 71 N C 1.092 176.664 175.510 0.104 0.000 1.097 71 N CA 1.264 54.409 53.050 0.159 0.000 0.710 71 N CB -1.345 37.245 38.487 0.171 0.000 1.032 71 N HN 1.109 nan 8.380 nan 0.000 0.551 72 G N -0.868 107.970 108.800 0.063 0.000 2.203 72 G HA2 -0.338 3.622 3.960 0.001 0.000 0.263 72 G HA3 -0.338 3.622 3.960 0.001 0.000 0.263 72 G C -0.109 174.805 174.900 0.023 0.000 1.012 72 G CA 1.071 46.185 45.100 0.023 0.000 0.749 72 G HN 0.914 nan 8.290 nan 0.000 0.512 73 Q N -1.614 118.211 119.800 0.042 0.000 2.423 73 Q HA 0.790 5.131 4.340 0.001 0.000 0.278 73 Q C -1.150 174.829 176.000 -0.034 0.000 1.097 73 Q CA -1.291 54.545 55.803 0.054 0.000 0.809 73 Q CB 2.996 31.826 28.738 0.154 0.000 1.391 73 Q HN 0.432 nan 8.270 nan 0.000 0.428 74 V N 2.132 121.992 119.914 -0.090 0.000 2.569 74 V HA 0.466 4.587 4.120 0.001 0.000 0.301 74 V C -2.308 173.552 176.094 -0.390 0.000 1.044 74 V CA -1.788 60.319 62.300 -0.322 0.000 0.874 74 V CB 1.712 33.329 31.823 -0.344 0.000 1.002 74 V HN 0.791 nan 8.190 nan 0.000 0.424 75 P HA 0.192 nan 4.420 nan 0.000 0.271 75 P C -0.060 177.112 177.300 -0.213 0.000 1.233 75 P CA 0.056 62.848 63.100 -0.513 0.000 0.789 75 P CB 0.718 32.250 31.700 -0.281 0.000 0.951 76 A N 2.653 125.414 122.820 -0.097 0.000 2.409 76 A HA 0.291 4.611 4.320 0.001 0.000 0.246 76 A C -2.032 175.706 177.584 0.256 0.000 1.099 76 A CA -0.941 51.175 52.037 0.132 0.000 0.789 76 A CB -1.834 17.268 19.000 0.171 0.000 1.053 76 A HN 0.421 nan 8.150 nan 0.000 0.503 77 P HA 0.109 nan 4.420 nan 0.000 0.265 77 P C -0.375 177.010 177.300 0.142 0.000 1.187 77 P CA -0.041 63.222 63.100 0.273 0.000 0.766 77 P CB 0.220 32.024 31.700 0.174 0.000 0.820 78 L N 5.101 126.215 121.223 -0.181 0.000 2.462 78 L HA 0.181 4.521 4.340 0.001 0.000 0.272 78 L C -0.562 176.209 176.870 -0.165 0.000 1.166 78 L CA 0.534 55.132 54.840 -0.404 0.000 0.880 78 L CB -0.531 40.931 42.059 -0.995 0.000 1.142 78 L HN 0.230 nan 8.230 nan 0.000 0.473 79 I N 5.803 126.336 120.570 -0.062 0.000 2.330 79 I HA 0.245 4.415 4.170 0.001 0.000 0.289 79 I C -0.857 175.279 176.117 0.032 0.000 1.001 79 I CA -0.515 60.696 61.300 -0.148 0.000 1.193 79 I CB 0.803 38.728 38.000 -0.125 0.000 1.345 79 I HN 0.607 nan 8.210 nan 0.000 0.461 80 H N 6.914 125.926 119.070 -0.097 0.000 2.970 80 H HA 0.643 5.199 4.556 0.000 0.000 0.315 80 H C -1.238 174.103 175.328 0.021 0.000 0.992 80 H CA -0.744 55.302 56.048 -0.004 0.000 1.363 80 H CB 1.031 30.824 29.762 0.052 0.000 1.532 80 H HN 0.348 nan 8.280 nan 0.000 0.514 81 V N 2.375 122.331 119.914 0.070 0.000 3.167 81 V HA 0.635 4.755 4.120 0.001 0.000 0.310 81 V C -0.367 175.706 176.094 -0.035 0.000 1.207 81 V CA -1.293 61.005 62.300 -0.004 0.000 1.059 81 V CB 2.086 33.948 31.823 0.066 0.000 1.079 81 V HN 0.600 nan 8.190 nan 0.000 0.446 82 M N 1.782 121.357 119.600 -0.041 0.000 2.318 82 M HA 0.452 4.932 4.480 0.001 0.000 0.347 82 M C 0.025 176.320 176.300 -0.008 0.000 1.175 82 M CA -0.186 55.094 55.300 -0.033 0.000 1.075 82 M CB 1.027 33.601 32.600 -0.044 0.000 1.614 82 M HN 1.019 nan 8.290 nan 0.000 0.456 83 E N 2.884 123.085 120.200 0.002 0.000 2.694 83 E HA 0.205 4.556 4.350 0.001 0.000 0.250 83 E C 0.703 177.305 176.600 0.003 0.000 0.963 83 E CA 1.352 57.758 56.400 0.009 0.000 0.949 83 E CB -0.132 29.573 29.700 0.009 0.000 0.911 83 E HN 0.986 nan 8.360 nan 0.000 0.500 84 G N 4.054 112.857 108.800 0.006 0.000 2.213 84 G HA2 -0.222 3.738 3.960 0.001 0.000 0.236 84 G HA3 -0.222 3.738 3.960 0.001 0.000 0.236 84 G C -0.155 174.728 174.900 -0.029 0.000 0.991 84 G CA 0.041 45.139 45.100 -0.004 0.000 0.629 84 G HN 0.654 nan 8.290 nan 0.000 0.517 85 D N 1.838 122.214 120.400 -0.040 0.000 2.423 85 D HA 0.388 5.029 4.640 0.001 0.000 0.238 85 D C -0.063 176.162 176.300 -0.125 0.000 1.142 85 D CA 0.332 54.284 54.000 -0.079 0.000 0.884 85 D CB 0.606 41.360 40.800 -0.075 0.000 1.199 85 D HN 0.204 nan 8.370 nan 0.000 0.438 86 D N 1.215 121.514 120.400 -0.169 0.000 2.396 86 D HA 0.197 4.837 4.640 0.001 0.000 0.225 86 D C -0.391 175.691 176.300 -0.363 0.000 1.121 86 D CA -0.326 53.534 54.000 -0.233 0.000 0.853 86 D CB 1.243 41.935 40.800 -0.180 0.000 1.043 86 D HN -0.057 nan 8.370 nan 0.000 0.500 87 V N 2.545 122.124 119.914 -0.559 0.000 2.427 87 V HA 0.376 4.496 4.120 0.001 0.000 0.286 87 V C 0.565 176.185 176.094 -0.791 0.000 1.034 87 V CA -0.301 61.544 62.300 -0.758 0.000 0.893 87 V CB 1.878 33.098 31.823 -1.005 0.000 0.982 87 V HN 0.440 nan 8.190 nan 0.000 0.452 88 T N 4.166 118.344 114.554 -0.625 0.000 2.824 88 T HA 0.627 4.978 4.350 0.001 0.000 0.282 88 T C -0.619 173.886 174.700 -0.325 0.000 0.993 88 T CA -0.403 61.438 62.100 -0.431 0.000 0.967 88 T CB 1.626 70.302 68.868 -0.320 0.000 0.960 88 T HN 0.366 nan 8.240 nan 0.000 0.441 89 V N 4.521 124.367 119.914 -0.113 0.000 2.483 89 V HA 0.427 4.548 4.120 0.001 0.000 0.297 89 V C -0.519 175.710 176.094 0.224 0.000 1.027 89 V CA -1.138 61.227 62.300 0.109 0.000 0.855 89 V CB 1.682 33.650 31.823 0.240 0.000 0.995 89 V HN 0.799 nan 8.190 nan 0.000 0.424 90 N N 3.735 122.531 118.700 0.160 0.000 2.426 90 N HA 0.453 5.194 4.740 0.001 0.000 0.257 90 N C -0.807 174.841 175.510 0.231 0.000 1.002 90 N CA -0.239 52.905 53.050 0.156 0.000 0.942 90 N CB 2.417 40.945 38.487 0.068 0.000 1.112 90 N HN 0.401 nan 8.380 nan 0.000 0.499 91 V N 2.244 122.341 119.914 0.306 0.000 2.357 91 V HA 0.316 4.436 4.120 0.001 0.000 0.284 91 V C 0.212 176.473 176.094 0.277 0.000 1.018 91 V CA -0.485 62.022 62.300 0.345 0.000 0.841 91 V CB 1.490 33.614 31.823 0.501 0.000 0.991 91 V HN 0.537 nan 8.190 nan 0.000 0.437 92 T N 4.529 119.219 114.554 0.227 0.000 2.770 92 T HA 0.277 4.627 4.350 0.001 0.000 0.283 92 T C 0.049 174.854 174.700 0.175 0.000 0.988 92 T CA -0.310 61.895 62.100 0.176 0.000 0.957 92 T CB 0.544 69.489 68.868 0.129 0.000 0.930 92 T HN 0.709 nan 8.240 nan 0.000 0.443 93 N N 3.884 122.684 118.700 0.166 0.000 2.415 93 N HA 0.142 4.883 4.740 0.001 0.000 0.246 93 N C 0.691 176.266 175.510 0.107 0.000 1.078 93 N CA -0.505 52.642 53.050 0.160 0.000 0.942 93 N CB 0.314 38.909 38.487 0.179 0.000 1.140 93 N HN 0.418 nan 8.380 nan 0.000 0.501 94 M N 2.296 121.949 119.600 0.088 0.000 2.560 94 M HA 0.059 4.540 4.480 0.001 0.000 0.297 94 M C 0.503 176.834 176.300 0.052 0.000 1.201 94 M CA 0.008 55.346 55.300 0.063 0.000 0.973 94 M CB -0.545 32.091 32.600 0.059 0.000 1.401 94 M HN 0.518 nan 8.290 nan 0.000 0.497 95 T N -2.201 112.384 114.554 0.052 0.000 2.889 95 T HA 0.397 4.747 4.350 0.001 0.000 0.278 95 T C 1.107 175.797 174.700 -0.017 0.000 0.995 95 T CA -0.170 61.942 62.100 0.020 0.000 0.966 95 T CB 1.461 70.318 68.868 -0.018 0.000 1.237 95 T HN 0.262 nan 8.240 nan 0.000 0.591 96 T N -1.246 113.267 114.554 -0.067 0.000 3.105 96 T HA 0.440 4.790 4.350 0.001 0.000 0.253 96 T C 0.274 174.890 174.700 -0.139 0.000 1.047 96 T CA -0.430 61.627 62.100 -0.072 0.000 0.944 96 T CB -0.642 68.204 68.868 -0.036 0.000 1.016 96 T HN 0.457 nan 8.240 nan 0.000 0.544 97 L N 1.007 122.076 121.223 -0.256 0.000 2.323 97 L HA 0.632 4.972 4.340 0.001 0.000 0.265 97 L C -2.712 173.836 176.870 -0.536 0.000 1.012 97 L CA -3.083 51.542 54.840 -0.357 0.000 0.820 97 L CB 2.304 44.100 42.059 -0.439 0.000 1.334 97 L HN -0.169 nan 8.230 nan 0.000 0.427 98 P HA 0.310 nan 4.420 nan 0.000 0.277 98 P C -1.384 175.571 177.300 -0.575 0.000 1.240 98 P CA -0.138 62.743 63.100 -0.364 0.000 0.798 98 P CB 0.730 32.331 31.700 -0.165 0.000 0.979 99 H N -1.091 118.010 119.070 0.051 0.000 2.990 99 H HA 0.596 5.153 4.556 0.001 0.000 0.343 99 H C -0.082 175.294 175.328 0.079 0.000 1.270 99 H CA -0.411 55.703 56.048 0.109 0.000 1.118 99 H CB 1.900 31.744 29.762 0.136 0.000 1.861 99 H HN 0.448 nan 8.280 nan 0.000 0.544 100 T N -1.506 113.200 114.554 0.252 0.000 2.804 100 T HA 0.703 5.053 4.350 0.001 0.000 0.290 100 T C -0.479 174.307 174.700 0.143 0.000 1.099 100 T CA -0.875 61.325 62.100 0.168 0.000 1.011 100 T CB 1.439 70.339 68.868 0.054 0.000 1.291 100 T HN 0.393 nan 8.240 nan 0.000 0.523 101 I N 1.730 122.240 120.570 -0.099 0.000 2.410 101 I HA 0.353 4.524 4.170 0.001 0.000 0.286 101 I C -0.852 174.706 176.117 -0.931 0.000 1.009 101 I CA -0.819 60.108 61.300 -0.622 0.000 1.111 101 I CB 1.545 38.881 38.000 -1.107 0.000 1.262 101 I HN 0.794 nan 8.210 nan 0.000 0.443 102 H N 5.833 124.388 119.070 -0.858 0.000 2.473 102 H HA 0.355 4.912 4.556 0.001 0.000 0.327 102 H C -1.575 173.128 175.328 -1.041 0.000 1.105 102 H CA -0.575 54.994 56.048 -0.798 0.000 1.280 102 H CB 0.847 30.362 29.762 -0.413 0.000 1.450 102 H HN 0.382 nan 8.280 nan 0.000 0.492 103 W N 5.298 126.004 121.300 -0.991 0.000 2.289 103 W HA 0.192 4.853 4.660 0.000 0.000 0.342 103 W C -0.151 175.804 176.519 -0.941 0.000 0.958 103 W CA -0.847 55.993 57.345 -0.843 0.000 1.492 103 W CB -0.212 28.706 29.460 -0.903 0.000 1.336 103 W HN 0.684 nan 8.180 nan 0.000 0.371 104 H N 1.824 120.392 119.070 -0.836 0.000 2.955 104 H HA 0.385 4.942 4.556 0.001 0.000 0.290 104 H C 1.357 176.627 175.328 -0.096 0.000 1.047 104 H CA 1.424 57.163 56.048 -0.516 0.000 1.484 104 H CB 0.395 29.802 29.762 -0.592 0.000 1.501 104 H HN 0.783 nan 8.280 nan 0.000 0.521 105 G N 4.463 113.327 108.800 0.107 0.000 2.218 105 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 105 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 105 G C 0.030 174.984 174.900 0.089 0.000 0.994 105 G CA -0.147 45.074 45.100 0.201 0.000 0.637 105 G HN 0.512 nan 8.290 nan 0.000 0.505 106 M N 1.168 120.766 119.600 -0.004 0.000 2.146 106 M HA 0.391 4.871 4.480 0.001 0.000 0.352 106 M C 1.447 177.754 176.300 0.012 0.000 1.343 106 M CA -0.610 54.665 55.300 -0.041 0.000 1.115 106 M CB 0.940 33.389 32.600 -0.251 0.000 1.657 106 M HN 0.015 nan 8.290 nan 0.000 0.471 107 L N 2.714 123.974 121.223 0.061 0.000 2.201 107 L HA -0.088 4.252 4.340 0.001 0.000 0.212 107 L C 1.006 177.932 176.870 0.094 0.000 1.105 107 L CA 1.286 56.181 54.840 0.092 0.000 0.775 107 L CB -0.580 41.545 42.059 0.110 0.000 0.913 107 L HN 0.678 nan 8.230 nan 0.000 0.440 108 Q N 0.269 120.119 119.800 0.084 0.000 2.451 108 Q HA -0.258 4.082 4.340 0.001 0.000 0.305 108 Q C 0.011 176.097 176.000 0.144 0.000 1.345 108 Q CA 0.538 56.413 55.803 0.119 0.000 0.854 108 Q CB -1.880 26.942 28.738 0.141 0.000 1.162 108 Q HN 0.519 nan 8.270 nan 0.000 0.440 109 R N 0.124 120.696 120.500 0.120 0.000 2.399 109 R HA 0.221 4.561 4.340 0.001 0.000 0.324 109 R C 1.514 177.886 176.300 0.120 0.000 1.030 109 R CA 0.820 56.986 56.100 0.111 0.000 0.984 109 R CB 0.103 30.456 30.300 0.088 0.000 0.961 109 R HN 0.549 nan 8.270 nan 0.000 0.433 110 G N 2.074 110.962 108.800 0.147 0.000 2.212 110 G HA2 -0.352 3.608 3.960 0.001 0.000 0.266 110 G HA3 -0.352 3.608 3.960 0.001 0.000 0.266 110 G C 0.625 175.638 174.900 0.188 0.000 0.978 110 G CA 0.826 46.024 45.100 0.163 0.000 0.632 110 G HN 0.654 nan 8.290 nan 0.000 0.537 111 T N -2.184 112.482 114.554 0.187 0.000 3.308 111 T HA 0.367 4.717 4.350 0.001 0.000 0.270 111 T C 1.539 176.333 174.700 0.157 0.000 0.992 111 T CA 0.432 62.612 62.100 0.133 0.000 0.931 111 T CB -0.631 68.315 68.868 0.130 0.000 1.142 111 T HN 0.924 nan 8.240 nan 0.000 0.525 112 W N 1.409 122.759 121.300 0.084 0.000 2.341 112 W HA -0.138 4.523 4.660 0.001 0.000 0.283 112 W C 0.756 177.342 176.519 0.111 0.000 1.215 112 W CA 0.697 58.092 57.345 0.083 0.000 1.211 112 W CB -0.794 28.695 29.460 0.049 0.000 1.131 112 W HN 0.428 nan 8.180 nan 0.000 0.552 113 Q N 0.629 120.077 119.800 -0.588 0.000 2.515 113 Q HA -0.023 4.318 4.340 0.001 0.000 0.212 113 Q C 1.380 177.370 176.000 -0.016 0.000 0.970 113 Q CA 0.866 56.358 55.803 -0.518 0.000 0.941 113 Q CB 0.028 28.335 28.738 -0.717 0.000 0.998 113 Q HN 0.149 nan 8.270 nan 0.000 0.518 114 S N 0.109 115.898 115.700 0.149 0.000 2.568 114 S HA 0.001 4.471 4.470 0.001 0.000 0.232 114 S C 0.572 175.506 174.600 0.555 0.000 0.975 114 S CA -0.132 58.349 58.200 0.468 0.000 0.949 114 S CB 0.295 63.761 63.200 0.443 0.000 0.829 114 S HN 0.287 nan 8.310 nan 0.000 0.479 115 D N 1.902 122.516 120.400 0.357 0.000 2.269 115 D HA 0.050 4.691 4.640 0.001 0.000 0.208 115 D C 1.430 177.914 176.300 0.308 0.000 0.963 115 D CA 1.107 55.302 54.000 0.325 0.000 0.864 115 D CB -0.151 40.793 40.800 0.240 0.000 0.936 115 D HN 0.449 nan 8.370 nan 0.000 0.505 116 G N -0.099 108.878 108.800 0.295 0.000 2.182 116 G HA2 -0.212 3.748 3.960 0.001 0.000 0.248 116 G HA3 -0.212 3.748 3.960 0.001 0.000 0.248 116 G C -0.065 174.818 174.900 -0.028 0.000 1.042 116 G CA 0.321 45.528 45.100 0.177 0.000 0.775 116 G HN 0.294 nan 8.290 nan 0.000 0.501 117 V N 1.916 121.760 119.914 -0.117 0.000 2.347 117 V HA 0.501 4.622 4.120 0.001 0.000 0.280 117 V C -1.428 174.542 176.094 -0.207 0.000 1.021 117 V CA -1.786 60.346 62.300 -0.279 0.000 0.847 117 V CB 1.811 33.387 31.823 -0.412 0.000 0.990 117 V HN 0.247 nan 8.190 nan 0.000 0.444 118 P HA 0.158 nan 4.420 nan 0.000 0.271 118 P C 0.004 177.066 177.300 -0.396 0.000 1.216 118 P CA 0.441 63.298 63.100 -0.405 0.000 0.776 118 P CB 0.315 31.723 31.700 -0.487 0.000 0.881 119 H N 0.701 119.728 119.070 -0.072 0.000 3.211 119 H HA -0.205 4.352 4.556 0.001 0.000 0.240 119 H C 0.733 176.031 175.328 -0.049 0.000 1.148 119 H CA 1.375 57.387 56.048 -0.061 0.000 1.160 119 H CB -2.219 27.522 29.762 -0.035 0.000 1.232 119 H HN 0.646 nan 8.280 nan 0.000 0.321 120 A N -0.387 122.440 122.820 0.011 0.000 1.780 120 A HA 0.177 4.497 4.320 0.001 0.000 0.208 120 A C 1.979 179.649 177.584 0.143 0.000 1.761 120 A CA 0.999 53.066 52.037 0.050 0.000 1.183 120 A CB 0.156 19.153 19.000 -0.005 0.000 1.162 120 A HN 0.442 nan 8.150 nan 0.000 0.472 121 T N -2.094 112.503 114.554 0.072 0.000 3.004 121 T HA 0.405 4.755 4.350 0.001 0.000 0.266 121 T C 0.282 174.935 174.700 -0.079 0.000 0.986 121 T CA 0.622 62.778 62.100 0.093 0.000 0.902 121 T CB -0.072 68.876 68.868 0.134 0.000 1.118 121 T HN 0.784 nan 8.240 nan 0.000 0.522 122 Q N -0.425 119.296 119.800 -0.131 0.000 2.702 122 Q HA 0.345 4.685 4.340 0.001 0.000 0.289 122 Q C -1.663 174.176 176.000 -0.268 0.000 0.923 122 Q CA -1.156 54.533 55.803 -0.190 0.000 0.787 122 Q CB 0.444 29.015 28.738 -0.278 0.000 1.476 122 Q HN 0.242 nan 8.270 nan 0.000 0.402 123 H N 0.389 119.400 119.070 -0.099 0.000 2.732 123 H HA 0.384 4.941 4.556 0.001 0.000 0.351 123 H C 0.147 175.347 175.328 -0.213 0.000 1.090 123 H CA 0.684 56.663 56.048 -0.116 0.000 1.431 123 H CB 1.150 30.894 29.762 -0.030 0.000 1.447 123 H HN 0.742 nan 8.280 nan 0.000 0.582 124 A N 3.654 126.406 122.820 -0.114 0.000 2.507 124 A HA 0.101 4.422 4.320 0.001 0.000 0.235 124 A C 0.643 178.183 177.584 -0.074 0.000 1.070 124 A CA -0.307 51.645 52.037 -0.141 0.000 0.768 124 A CB -0.247 18.668 19.000 -0.141 0.000 1.011 124 A HN 0.691 nan 8.150 nan 0.000 0.502 125 I N 2.262 122.797 120.570 -0.058 0.000 2.421 125 I HA 0.080 4.250 4.170 0.001 0.000 0.291 125 I C 0.432 176.566 176.117 0.029 0.000 1.089 125 I CA -0.125 61.193 61.300 0.029 0.000 1.354 125 I CB 0.185 38.256 38.000 0.118 0.000 1.413 125 I HN 0.573 nan 8.210 nan 0.000 0.513 126 E N 8.029 128.244 120.200 0.025 0.000 2.374 126 E HA 0.254 4.605 4.350 0.001 0.000 0.260 126 E C -2.208 174.403 176.600 0.017 0.000 1.101 126 E CA -1.988 54.411 56.400 -0.000 0.000 0.907 126 E CB 0.189 29.887 29.700 -0.004 0.000 1.014 126 E HN 0.248 nan 8.360 nan 0.000 0.427 127 P HA -0.035 nan 4.420 nan 0.000 0.262 127 P C 0.696 178.012 177.300 0.027 0.000 1.182 127 P CA 1.299 64.406 63.100 0.011 0.000 0.761 127 P CB 0.314 32.007 31.700 -0.013 0.000 0.795 128 G N 1.816 110.642 108.800 0.043 0.000 2.253 128 G HA2 -0.202 3.758 3.960 0.001 0.000 0.251 128 G HA3 -0.202 3.758 3.960 0.001 0.000 0.251 128 G C 0.019 174.951 174.900 0.053 0.000 0.998 128 G CA -0.061 45.065 45.100 0.043 0.000 0.621 128 G HN 0.509 nan 8.290 nan 0.000 0.524 129 D N 0.551 120.991 120.400 0.066 0.000 2.294 129 D HA 0.655 5.296 4.640 0.001 0.000 0.250 129 D C 0.195 176.563 176.300 0.114 0.000 1.058 129 D CA 0.338 54.385 54.000 0.079 0.000 0.950 129 D CB 1.264 42.111 40.800 0.079 0.000 1.158 129 D HN 0.061 nan 8.370 nan 0.000 0.453 130 T N 1.064 115.685 114.554 0.111 0.000 2.824 130 T HA 0.457 4.808 4.350 0.001 0.000 0.282 130 T C -0.951 173.841 174.700 0.154 0.000 0.993 130 T CA -0.496 61.684 62.100 0.132 0.000 0.967 130 T CB 0.554 69.470 68.868 0.081 0.000 0.960 130 T HN 0.162 nan 8.240 nan 0.000 0.441 131 F N 1.962 121.926 119.950 0.023 0.000 2.532 131 F HA 0.571 5.098 4.527 0.001 0.000 0.321 131 F C -0.140 175.595 175.800 -0.109 0.000 1.089 131 F CA -0.441 57.511 58.000 -0.079 0.000 0.926 131 F CB 1.828 40.755 39.000 -0.121 0.000 1.168 131 F HN 0.392 nan 8.300 nan 0.000 0.459 132 T N 5.248 119.426 114.554 -0.627 0.000 2.770 132 T HA 0.369 4.720 4.350 0.001 0.000 0.283 132 T C -1.265 173.170 174.700 -0.443 0.000 0.988 132 T CA -0.176 61.711 62.100 -0.354 0.000 0.957 132 T CB 0.262 68.953 68.868 -0.295 0.000 0.930 132 T HN 0.314 nan 8.240 nan 0.000 0.443 133 Y N 2.201 122.573 120.300 0.120 0.000 2.323 133 Y HA 0.517 5.068 4.550 0.001 0.000 0.331 133 Y C 0.787 176.662 175.900 -0.042 0.000 1.092 133 Y CA -0.743 57.480 58.100 0.205 0.000 1.150 133 Y CB 1.205 39.972 38.460 0.513 0.000 1.200 133 Y HN 0.324 nan 8.280 nan 0.000 0.472 134 K N 4.940 125.401 120.400 0.101 0.000 2.578 134 K HA 0.534 4.854 4.320 0.001 0.000 0.250 134 K C -1.651 174.949 176.600 0.001 0.000 0.955 134 K CA -0.595 55.621 56.287 -0.119 0.000 0.825 134 K CB 1.560 33.983 32.500 -0.129 0.000 1.151 134 K HN 0.578 nan 8.250 nan 0.000 0.432 135 F N -0.660 119.186 119.950 -0.173 0.000 2.668 135 F HA 0.511 5.039 4.527 0.001 0.000 0.309 135 F C -0.897 174.817 175.800 -0.144 0.000 1.117 135 F CA -1.380 56.532 58.000 -0.147 0.000 0.951 135 F CB 1.100 39.989 39.000 -0.185 0.000 1.323 135 F HN 0.105 nan 8.300 nan 0.000 0.451 136 K N 1.574 122.043 120.400 0.115 0.000 2.249 136 K HA 0.698 5.018 4.320 0.001 0.000 0.280 136 K C -0.317 176.390 176.600 0.179 0.000 1.033 136 K CA -0.477 55.842 56.287 0.053 0.000 0.946 136 K CB 1.309 33.838 32.500 0.048 0.000 1.005 136 K HN 0.946 nan 8.250 nan 0.000 0.469 137 A N 5.415 128.292 122.820 0.095 0.000 2.666 137 A HA 0.132 4.452 4.320 0.001 0.000 0.301 137 A C -0.795 176.841 177.584 0.087 0.000 1.470 137 A CA 0.010 52.129 52.037 0.137 0.000 1.159 137 A CB -0.546 18.500 19.000 0.077 0.000 1.116 137 A HN 0.817 nan 8.150 nan 0.000 0.548 138 E N 2.306 122.561 120.200 0.092 0.000 2.363 138 E HA 0.561 4.912 4.350 0.001 0.000 0.281 138 E C -3.300 173.333 176.600 0.055 0.000 0.953 138 E CA -1.996 54.439 56.400 0.057 0.000 0.778 138 E CB 1.794 31.530 29.700 0.061 0.000 1.220 138 E HN 0.300 nan 8.360 nan 0.000 0.431 139 P HA 0.239 nan 4.420 nan 0.000 0.289 139 P C -0.458 176.795 177.300 -0.078 0.000 1.299 139 P CA -0.366 62.708 63.100 -0.043 0.000 0.766 139 P CB 0.498 32.108 31.700 -0.150 0.000 1.226 140 A N -1.056 121.703 122.820 -0.103 0.000 2.313 140 A HA 0.644 4.964 4.320 0.001 0.000 0.261 140 A C 0.637 178.133 177.584 -0.147 0.000 1.090 140 A CA 0.572 52.559 52.037 -0.083 0.000 0.807 140 A CB -0.870 18.101 19.000 -0.049 0.000 1.055 140 A HN 0.914 nan 8.150 nan 0.000 0.492 141 G N -1.088 107.647 108.800 -0.109 0.000 2.331 141 G HA2 0.277 4.237 3.960 0.001 0.000 0.402 141 G HA3 0.277 4.237 3.960 0.001 0.000 0.402 141 G C -0.433 174.418 174.900 -0.080 0.000 1.275 141 G CA -0.282 44.729 45.100 -0.148 0.000 1.003 141 G HN 1.119 nan 8.290 nan 0.000 0.500 142 T N 2.599 117.101 114.554 -0.087 0.000 2.848 142 T HA 0.497 4.847 4.350 0.001 0.000 0.283 142 T C 0.757 175.490 174.700 0.055 0.000 0.919 142 T CA 0.132 62.215 62.100 -0.028 0.000 1.071 142 T CB -0.017 68.817 68.868 -0.057 0.000 0.912 142 T HN 0.466 nan 8.240 nan 0.000 0.570 143 M N 2.368 122.046 119.600 0.129 0.000 2.823 143 M HA 0.681 5.162 4.480 0.001 0.000 0.282 143 M C -0.298 176.243 176.300 0.402 0.000 1.177 143 M CA -1.217 54.242 55.300 0.266 0.000 0.871 143 M CB 1.203 33.932 32.600 0.215 0.000 1.595 143 M HN 0.727 nan 8.290 nan 0.000 0.524 144 W N 0.585 121.941 121.300 0.093 0.000 2.959 144 W HA 0.668 5.328 4.660 0.001 0.000 0.358 144 W C -2.492 174.124 176.519 0.163 0.000 1.228 144 W CA -1.552 55.851 57.345 0.096 0.000 1.183 144 W CB 0.004 29.456 29.460 -0.013 0.000 1.467 144 W HN 0.750 nan 8.180 nan 0.000 0.578 145 Y N 0.273 120.547 120.300 -0.044 0.000 2.524 145 Y HA 0.770 5.321 4.550 0.000 0.000 0.347 145 Y C -0.957 174.728 175.900 -0.358 0.000 1.005 145 Y CA -1.331 56.474 58.100 -0.492 0.000 1.025 145 Y CB 1.549 39.635 38.460 -0.623 0.000 1.275 145 Y HN 0.749 nan 8.280 nan 0.000 0.460 146 H N 0.015 118.842 119.070 -0.405 0.000 3.042 146 H HA 0.492 5.048 4.556 0.001 0.000 0.346 146 H C -1.371 173.935 175.328 -0.036 0.000 1.294 146 H CA -1.523 54.438 56.048 -0.146 0.000 1.141 146 H CB 0.767 30.389 29.762 -0.234 0.000 1.872 146 H HN 1.142 nan 8.280 nan 0.000 0.541 147 C N 1.914 121.427 119.300 0.354 0.000 2.679 147 C HA 0.077 4.537 4.460 0.001 0.000 0.417 147 C C 0.953 176.111 174.990 0.280 0.000 1.302 147 C CA 0.217 59.428 59.018 0.321 0.000 1.973 147 C CB -0.703 27.287 27.740 0.416 0.000 2.715 147 C HN 0.994 nan 8.230 nan 0.000 0.628 148 H N 2.958 122.101 119.070 0.121 0.000 2.528 148 H HA 0.328 4.885 4.556 0.001 0.000 0.282 148 H C -0.247 175.091 175.328 0.017 0.000 1.097 148 H CA 0.218 56.313 56.048 0.078 0.000 1.121 148 H CB 0.329 30.070 29.762 -0.035 0.000 1.590 148 H HN 0.470 nan 8.280 nan 0.000 0.553 149 V N 2.044 122.022 119.914 0.107 0.000 2.427 149 V HA 0.068 4.189 4.120 0.001 0.000 0.286 149 V C 0.239 176.164 176.094 -0.281 0.000 1.034 149 V CA -0.962 61.296 62.300 -0.070 0.000 0.893 149 V CB 1.331 33.083 31.823 -0.119 0.000 0.982 149 V HN 0.516 nan 8.190 nan 0.000 0.452 150 N N 2.330 120.904 118.700 -0.210 0.000 2.689 150 N HA -0.161 4.579 4.740 0.001 0.000 0.263 150 N C 1.073 176.512 175.510 -0.118 0.000 0.987 150 N CA 1.029 53.956 53.050 -0.204 0.000 0.782 150 N CB -0.762 37.539 38.487 -0.311 0.000 0.903 150 N HN 0.840 nan 8.380 nan 0.000 0.547 151 V N -1.056 118.837 119.914 -0.035 0.000 2.490 151 V HA -0.293 3.827 4.120 0.001 0.000 0.250 151 V C 2.209 178.326 176.094 0.038 0.000 1.061 151 V CA 1.948 64.252 62.300 0.006 0.000 1.064 151 V CB -0.253 31.526 31.823 -0.072 0.000 0.670 151 V HN 0.595 nan 8.190 nan 0.000 0.461 152 N N 0.874 119.591 118.700 0.029 0.000 2.258 152 N HA -0.279 4.461 4.740 0.001 0.000 0.187 152 N C 1.788 177.327 175.510 0.049 0.000 1.012 152 N CA 2.188 55.264 53.050 0.044 0.000 0.870 152 N CB -0.180 38.327 38.487 0.033 0.000 0.977 152 N HN 0.827 nan 8.380 nan 0.000 0.434 153 E N -0.117 120.132 120.200 0.082 0.000 2.192 153 E HA -0.017 4.334 4.350 0.001 0.000 0.196 153 E C 1.755 178.498 176.600 0.238 0.000 0.922 153 E CA -0.113 56.367 56.400 0.133 0.000 0.924 153 E CB -0.035 29.771 29.700 0.177 0.000 0.911 153 E HN 0.437 nan 8.360 nan 0.000 0.478 154 H N -0.097 119.048 119.070 0.126 0.000 2.353 154 H HA -0.085 4.471 4.556 0.001 0.000 0.300 154 H C 2.230 177.641 175.328 0.139 0.000 1.090 154 H CA 1.437 57.602 56.048 0.195 0.000 1.327 154 H CB 0.513 30.447 29.762 0.288 0.000 1.383 154 H HN 0.076 nan 8.280 nan 0.000 0.508 155 V N 0.140 120.205 119.914 0.251 0.000 2.379 155 V HA -0.152 3.968 4.120 0.001 0.000 0.243 155 V C 2.394 178.563 176.094 0.125 0.000 1.035 155 V CA 1.662 64.106 62.300 0.240 0.000 1.035 155 V CB -0.413 31.461 31.823 0.085 0.000 0.673 155 V HN 0.431 nan 8.190 nan 0.000 0.457 156 T N 1.484 116.046 114.554 0.013 0.000 2.684 156 T HA -0.184 4.166 4.350 0.001 0.000 0.267 156 T C 1.410 175.933 174.700 -0.296 0.000 1.036 156 T CA 2.383 64.422 62.100 -0.100 0.000 1.148 156 T CB -0.240 68.641 68.868 0.022 0.000 0.863 156 T HN 0.646 nan 8.240 nan 0.000 0.436 157 M N -2.115 117.382 119.600 -0.171 0.000 2.414 157 M HA 0.466 4.946 4.480 0.001 0.000 0.393 157 M C 0.483 176.783 176.300 0.001 0.000 1.055 157 M CA -0.129 55.036 55.300 -0.224 0.000 0.937 157 M CB 1.003 33.672 32.600 0.116 0.000 1.631 157 M HN -0.153 nan 8.290 nan 0.000 0.567 158 R N 1.331 121.798 120.500 -0.055 0.000 2.543 158 R HA 0.384 4.725 4.340 0.001 0.000 0.323 158 R C 0.913 177.102 176.300 -0.184 0.000 1.002 158 R CA 0.436 56.433 56.100 -0.171 0.000 1.106 158 R CB 0.704 30.711 30.300 -0.490 0.000 1.280 158 R HN 0.705 nan 8.270 nan 0.000 0.549 159 G N 1.805 110.513 108.800 -0.153 0.000 2.179 159 G HA2 -0.294 3.666 3.960 0.001 0.000 0.257 159 G HA3 -0.294 3.666 3.960 0.001 0.000 0.257 159 G C 0.402 174.746 174.900 -0.926 0.000 1.010 159 G CA 0.321 45.072 45.100 -0.582 0.000 0.736 159 G HN 0.269 nan 8.290 nan 0.000 0.513 160 M N 0.850 120.183 119.600 -0.444 0.000 3.586 160 M HA 0.357 4.837 4.480 0.001 0.000 0.225 160 M C 0.120 176.568 176.300 0.247 0.000 1.428 160 M CA 0.202 55.400 55.300 -0.169 0.000 1.613 160 M CB -0.641 31.955 32.600 -0.007 0.000 1.063 160 M HN 0.470 nan 8.290 nan 0.000 0.593 161 W N -0.407 121.033 121.300 0.234 0.000 3.248 161 W HA 0.776 5.436 4.660 0.001 0.000 0.311 161 W C -0.903 175.532 176.519 -0.140 0.000 1.258 161 W CA -1.243 56.154 57.345 0.088 0.000 1.191 161 W CB 0.656 30.266 29.460 0.249 0.000 1.389 161 W HN 0.331 nan 8.180 nan 0.000 0.561 162 G N 1.312 109.983 108.800 -0.216 0.000 2.623 162 G HA2 0.740 4.700 3.960 0.001 0.000 0.290 162 G HA3 0.740 4.700 3.960 0.001 0.000 0.290 162 G C -3.434 171.350 174.900 -0.192 0.000 1.437 162 G CA -1.248 43.669 45.100 -0.306 0.000 0.798 162 G HN 0.140 nan 8.290 nan 0.000 0.488 163 P HA 0.490 nan 4.420 nan 0.000 0.288 163 P C -0.969 176.488 177.300 0.262 0.000 1.267 163 P CA -0.614 62.582 63.100 0.160 0.000 0.815 163 P CB 2.126 33.879 31.700 0.089 0.000 0.989 164 L N 4.556 125.957 121.223 0.296 0.000 2.401 164 L HA 0.410 4.751 4.340 0.001 0.000 0.263 164 L C -1.179 175.797 176.870 0.177 0.000 1.004 164 L CA -0.523 54.492 54.840 0.291 0.000 0.881 164 L CB 0.256 42.556 42.059 0.402 0.000 1.219 164 L HN 0.129 nan 8.230 nan 0.000 0.441 165 I N 5.698 126.339 120.570 0.120 0.000 2.304 165 I HA 0.346 4.516 4.170 0.001 0.000 0.291 165 I C -0.197 176.026 176.117 0.176 0.000 1.018 165 I CA -0.520 60.830 61.300 0.083 0.000 1.260 165 I CB 1.510 39.468 38.000 -0.070 0.000 1.390 165 I HN 0.204 nan 8.210 nan 0.000 0.475 166 V N 6.435 126.414 119.914 0.108 0.000 2.334 166 V HA 0.264 4.385 4.120 0.001 0.000 0.281 166 V C 0.395 176.522 176.094 0.056 0.000 1.016 166 V CA -0.869 61.485 62.300 0.090 0.000 0.832 166 V CB 1.398 33.257 31.823 0.059 0.000 0.999 166 V HN 0.570 nan 8.190 nan 0.000 0.439 167 E N 6.878 127.119 120.200 0.070 0.000 2.360 167 E HA 0.245 4.596 4.350 0.001 0.000 0.269 167 E C -2.367 174.240 176.600 0.011 0.000 1.022 167 E CA -1.798 54.627 56.400 0.042 0.000 0.887 167 E CB 1.138 30.858 29.700 0.033 0.000 0.990 167 E HN 0.396 nan 8.360 nan 0.000 0.426 168 P HA 0.105 nan 4.420 nan 0.000 0.275 168 P C 0.381 177.692 177.300 0.018 0.000 1.228 168 P CA -0.231 62.878 63.100 0.014 0.000 0.786 168 P CB 1.128 32.846 31.700 0.030 0.000 0.927 169 K N 1.171 121.582 120.400 0.019 0.000 2.097 169 K HA -0.040 4.281 4.320 0.001 0.000 0.206 169 K C 0.272 176.887 176.600 0.025 0.000 1.049 169 K CA 1.251 57.548 56.287 0.017 0.000 0.933 169 K CB -0.104 32.406 32.500 0.016 0.000 0.717 169 K HN 0.493 nan 8.250 nan 0.000 0.442 170 N N 1.657 120.378 118.700 0.035 0.000 2.696 170 N HA 0.245 4.986 4.740 0.001 0.000 0.246 170 N C -2.737 172.808 175.510 0.058 0.000 1.057 170 N CA -1.263 51.812 53.050 0.042 0.000 0.867 170 N CB 1.381 39.893 38.487 0.042 0.000 1.141 170 N HN -0.042 nan 8.380 nan 0.000 0.517 171 P HA 0.146 nan 4.420 nan 0.000 0.269 171 P C 0.399 177.757 177.300 0.096 0.000 1.209 171 P CA -0.206 62.943 63.100 0.081 0.000 0.776 171 P CB 1.019 32.758 31.700 0.065 0.000 0.876 172 L N 4.561 125.867 121.223 0.139 0.000 2.464 172 L HA 0.113 4.453 4.340 0.001 0.000 0.264 172 L C -1.054 175.879 176.870 0.104 0.000 1.199 172 L CA -1.476 53.437 54.840 0.122 0.000 0.818 172 L CB 0.055 42.202 42.059 0.147 0.000 1.102 172 L HN 0.329 nan 8.230 nan 0.000 0.473 173 P HA -0.217 nan 4.420 nan 0.000 0.217 173 P C 1.624 178.970 177.300 0.076 0.000 1.151 173 P CA 1.382 64.520 63.100 0.064 0.000 0.849 173 P CB 0.202 31.930 31.700 0.048 0.000 0.787 174 I N -0.304 120.319 120.570 0.089 0.000 2.286 174 I HA -0.235 3.935 4.170 0.001 0.000 0.248 174 I C 1.882 178.081 176.117 0.137 0.000 1.115 174 I CA 1.592 62.954 61.300 0.104 0.000 1.392 174 I CB -0.159 37.899 38.000 0.097 0.000 1.065 174 I HN -0.042 nan 8.210 nan 0.000 0.418 175 E N 0.563 120.867 120.200 0.172 0.000 2.153 175 E HA -0.248 4.102 4.350 0.001 0.000 0.194 175 E C 1.889 178.543 176.600 0.090 0.000 0.988 175 E CA 1.048 57.535 56.400 0.145 0.000 0.811 175 E CB -0.040 29.747 29.700 0.144 0.000 0.746 175 E HN 0.524 nan 8.360 nan 0.000 0.466 176 K N 0.330 120.778 120.400 0.081 0.000 2.432 176 K HA -0.047 4.273 4.320 0.001 0.000 0.196 176 K C 2.177 178.811 176.600 0.057 0.000 1.038 176 K CA 1.349 57.673 56.287 0.061 0.000 0.986 176 K CB 0.044 32.577 32.500 0.055 0.000 0.782 176 K HN 0.170 nan 8.250 nan 0.000 0.485 177 T N -1.843 112.749 114.554 0.063 0.000 3.067 177 T HA 0.044 4.395 4.350 0.001 0.000 0.261 177 T C 0.860 175.594 174.700 0.057 0.000 1.110 177 T CA -0.167 61.967 62.100 0.057 0.000 1.113 177 T CB -0.144 68.759 68.868 0.059 0.000 0.917 177 T HN -0.202 nan 8.240 nan 0.000 0.499 178 V N 3.618 123.569 119.914 0.062 0.000 2.529 178 V HA 0.204 4.324 4.120 0.001 0.000 0.292 178 V C 1.882 178.006 176.094 0.051 0.000 1.028 178 V CA 0.738 63.074 62.300 0.060 0.000 1.074 178 V CB 0.794 32.654 31.823 0.062 0.000 0.958 178 V HN 0.730 nan 8.190 nan 0.000 0.481 179 T N 1.479 116.065 114.554 0.052 0.000 3.023 179 T HA 0.260 4.611 4.350 0.001 0.000 0.249 179 T C 0.466 175.192 174.700 0.043 0.000 1.050 179 T CA 0.028 62.156 62.100 0.045 0.000 1.088 179 T CB 0.294 69.189 68.868 0.045 0.000 0.946 179 T HN 0.545 nan 8.240 nan 0.000 0.480 180 K N 1.032 121.471 120.400 0.066 0.000 2.468 180 K HA 0.535 4.856 4.320 0.001 0.000 0.252 180 K C -2.032 174.610 176.600 0.071 0.000 0.932 180 K CA -0.753 55.568 56.287 0.057 0.000 0.794 180 K CB 2.269 34.880 32.500 0.186 0.000 1.241 180 K HN -0.030 nan 8.250 nan 0.000 0.428 181 D N 1.800 122.143 120.400 -0.096 0.000 2.502 181 D HA 0.352 4.992 4.640 0.001 0.000 0.249 181 D C -1.463 174.721 176.300 -0.193 0.000 1.092 181 D CA -0.252 53.720 54.000 -0.046 0.000 0.839 181 D CB 0.965 41.727 40.800 -0.062 0.000 1.264 181 D HN 0.345 nan 8.370 nan 0.000 0.511 182 Y N 1.805 122.118 120.300 0.022 0.000 2.462 182 Y HA 0.515 5.066 4.550 0.001 0.000 0.346 182 Y C 0.091 176.033 175.900 0.071 0.000 0.976 182 Y CA -0.922 57.215 58.100 0.062 0.000 1.044 182 Y CB 1.982 40.414 38.460 -0.048 0.000 1.230 182 Y HN 0.173 nan 8.280 nan 0.000 0.455 183 I N 4.806 125.554 120.570 0.296 0.000 2.362 183 I HA 0.338 4.508 4.170 0.001 0.000 0.289 183 I C -1.088 175.178 176.117 0.248 0.000 0.994 183 I CA -0.548 60.879 61.300 0.211 0.000 1.158 183 I CB 1.063 39.185 38.000 0.204 0.000 1.315 183 I HN 0.336 nan 8.210 nan 0.000 0.451 184 L N 7.168 128.475 121.223 0.139 0.000 2.318 184 L HA 0.546 4.886 4.340 0.001 0.000 0.277 184 L C -0.564 176.279 176.870 -0.044 0.000 1.008 184 L CA -0.437 54.473 54.840 0.117 0.000 0.846 184 L CB 1.159 43.281 42.059 0.105 0.000 1.220 184 L HN 0.574 nan 8.230 nan 0.000 0.423 185 M N 5.190 124.733 119.600 -0.095 0.000 2.113 185 M HA 0.467 4.948 4.480 0.001 0.000 0.352 185 M C -0.667 175.425 176.300 -0.346 0.000 1.170 185 M CA -0.376 54.757 55.300 -0.278 0.000 1.053 185 M CB 1.720 34.176 32.600 -0.241 0.000 1.601 185 M HN 0.424 nan 8.290 nan 0.000 0.459 186 L N 2.678 123.618 121.223 -0.471 0.000 2.272 186 L HA 0.556 4.897 4.340 0.001 0.000 0.289 186 L C -0.148 176.395 176.870 -0.545 0.000 1.032 186 L CA -0.307 54.231 54.840 -0.503 0.000 0.810 186 L CB 1.352 42.957 42.059 -0.756 0.000 1.205 186 L HN 0.673 nan 8.230 nan 0.000 0.422 187 S N 1.261 116.751 115.700 -0.351 0.000 2.570 187 S HA 0.568 5.038 4.470 0.001 0.000 0.286 187 S C -1.362 173.152 174.600 -0.143 0.000 1.099 187 S CA -0.942 57.032 58.200 -0.376 0.000 0.913 187 S CB 2.190 65.100 63.200 -0.485 0.000 1.085 187 S HN 0.496 nan 8.310 nan 0.000 0.480 188 D N 0.758 120.972 120.400 -0.310 0.000 2.649 188 D HA 0.430 5.070 4.640 0.001 0.000 0.249 188 D C -1.432 174.763 176.300 -0.174 0.000 1.112 188 D CA -0.244 53.669 54.000 -0.146 0.000 0.850 188 D CB 1.382 41.966 40.800 -0.359 0.000 1.399 188 D HN 0.391 nan 8.370 nan 0.000 0.503 189 W N 0.596 121.886 121.300 -0.016 0.000 2.844 189 W HA 0.480 5.141 4.660 0.001 0.000 0.340 189 W C -0.497 176.013 176.519 -0.014 0.000 1.093 189 W CA -0.980 56.327 57.345 -0.064 0.000 1.212 189 W CB 1.442 30.745 29.460 -0.261 0.000 1.422 189 W HN -0.025 nan 8.180 nan 0.000 0.515 190 V N 2.739 122.786 119.914 0.222 0.000 2.294 190 V HA 0.071 4.192 4.120 0.001 0.000 0.272 190 V C 0.993 177.327 176.094 0.401 0.000 1.027 190 V CA -0.297 62.079 62.300 0.127 0.000 0.823 190 V CB 0.587 32.378 31.823 -0.054 0.000 1.030 190 V HN 0.794 nan 8.190 nan 0.000 0.457 191 S N 3.000 118.910 115.700 0.350 0.000 2.442 191 S HA -0.175 4.296 4.470 0.001 0.000 0.236 191 S C 2.058 176.631 174.600 -0.045 0.000 1.007 191 S CA 1.370 59.719 58.200 0.248 0.000 0.965 191 S CB -0.341 63.025 63.200 0.276 0.000 0.773 191 S HN 0.935 nan 8.310 nan 0.000 0.504 192 S N 0.032 115.645 115.700 -0.145 0.000 2.469 192 S HA -0.047 4.424 4.470 0.001 0.000 0.238 192 S C 1.036 175.309 174.600 -0.545 0.000 0.998 192 S CA 0.500 58.455 58.200 -0.408 0.000 0.957 192 S CB -0.950 61.903 63.200 -0.578 0.000 0.764 192 S HN 0.860 nan 8.310 nan 0.000 0.514 193 W N 0.917 122.180 121.300 -0.063 0.000 3.239 193 W HA 0.662 5.322 4.660 0.001 0.000 0.348 193 W C 2.239 178.578 176.519 -0.301 0.000 1.183 193 W CA -0.394 56.896 57.345 -0.092 0.000 1.819 193 W CB -0.053 29.417 29.460 0.018 0.000 1.091 193 W HN 0.314 nan 8.180 nan 0.000 0.629 194 A N 1.499 124.024 122.820 -0.491 0.000 1.915 194 A HA -0.256 4.064 4.320 0.001 0.000 0.220 194 A C 1.610 178.826 177.584 -0.613 0.000 1.198 194 A CA 1.862 53.124 52.037 -1.291 0.000 0.647 194 A CB -0.542 17.841 19.000 -1.028 0.000 0.825 194 A HN 0.305 nan 8.150 nan 0.000 0.456 195 N N -0.549 117.984 118.700 -0.279 0.000 2.401 195 N HA 0.166 4.907 4.740 0.001 0.000 0.264 195 N C -0.856 174.628 175.510 -0.044 0.000 1.238 195 N CA 0.067 53.052 53.050 -0.108 0.000 0.889 195 N CB 0.639 39.078 38.487 -0.081 0.000 1.196 195 N HN 0.461 nan 8.380 nan 0.000 0.511 196 K N 1.652 122.048 120.400 -0.007 0.000 2.877 196 K HA 0.260 4.581 4.320 0.001 0.000 0.176 196 K C -2.596 174.019 176.600 0.025 0.000 1.075 196 K CA -1.352 54.979 56.287 0.074 0.000 0.939 196 K CB 1.484 34.152 32.500 0.280 0.000 1.237 196 K HN 0.049 nan 8.250 nan 0.000 0.607 197 P HA -0.046 nan 4.420 nan 0.000 0.268 197 P C 0.741 178.087 177.300 0.075 0.000 1.205 197 P CA 0.953 64.002 63.100 -0.085 0.000 0.771 197 P CB 1.012 32.507 31.700 -0.342 0.000 0.858 198 G N 1.615 110.525 108.800 0.184 0.000 2.175 198 G HA2 -0.189 3.771 3.960 0.001 0.000 0.244 198 G HA3 -0.189 3.771 3.960 0.001 0.000 0.244 198 G C -0.177 174.732 174.900 0.014 0.000 0.982 198 G CA -0.101 45.071 45.100 0.120 0.000 0.641 198 G HN 0.605 nan 8.290 nan 0.000 0.527 199 E N -0.775 119.384 120.200 -0.069 0.000 2.343 199 E HA 0.633 4.984 4.350 0.001 0.000 0.270 199 E C 0.280 176.466 176.600 -0.690 0.000 0.895 199 E CA -0.359 55.841 56.400 -0.334 0.000 0.767 199 E CB 2.298 31.860 29.700 -0.231 0.000 1.248 199 E HN 1.522 nan 8.360 nan 0.000 0.440 200 G N -0.501 107.526 108.800 -1.288 0.000 2.440 200 G HA2 0.305 4.265 3.960 0.001 0.000 0.684 200 G HA3 0.305 4.265 3.960 0.001 0.000 0.684 200 G C 0.246 174.756 174.900 -0.651 0.000 1.309 200 G CA -0.033 44.059 45.100 -1.680 0.000 0.931 200 G HN 1.204 nan 8.290 nan 0.000 0.612 201 G N -1.113 107.453 108.800 -0.390 0.000 2.303 201 G HA2 0.252 4.213 3.960 0.001 0.000 0.260 201 G HA3 0.252 4.213 3.960 0.001 0.000 0.260 201 G C 0.270 175.149 174.900 -0.035 0.000 1.106 201 G CA 0.879 45.922 45.100 -0.096 0.000 0.900 201 G HN 2.259 nan 8.290 nan 0.000 0.495 202 I N -3.450 117.127 120.570 0.011 0.000 3.002 202 I HA 0.821 4.991 4.170 0.001 0.000 0.310 202 I C -2.386 173.811 176.117 0.133 0.000 1.087 202 I CA -3.435 57.900 61.300 0.059 0.000 1.017 202 I CB 1.712 39.731 38.000 0.031 0.000 1.226 202 I HN -0.111 nan 8.210 nan 0.000 0.443 203 P HA 0.172 nan 4.420 nan 0.000 0.264 203 P C 0.709 178.096 177.300 0.146 0.000 1.183 203 P CA 1.216 64.393 63.100 0.128 0.000 0.763 203 P CB 0.602 32.360 31.700 0.097 0.000 0.807 204 G N 1.707 110.596 108.800 0.148 0.000 2.254 204 G HA2 -0.189 3.772 3.960 0.001 0.000 0.225 204 G HA3 -0.189 3.772 3.960 0.001 0.000 0.225 204 G C -0.030 174.959 174.900 0.149 0.000 1.003 204 G CA -0.337 44.845 45.100 0.138 0.000 0.622 204 G HN 0.528 nan 8.290 nan 0.000 0.507 205 D N 0.679 121.190 120.400 0.186 0.000 2.525 205 D HA 0.383 5.024 4.640 0.001 0.000 0.235 205 D C 0.502 176.870 176.300 0.113 0.000 1.137 205 D CA 0.488 54.575 54.000 0.146 0.000 0.868 205 D CB 1.494 42.355 40.800 0.101 0.000 1.180 205 D HN 0.265 nan 8.370 nan 0.000 0.465 206 V N 4.340 124.284 119.914 0.051 0.000 2.313 206 V HA 0.224 4.344 4.120 0.001 0.000 0.278 206 V C 0.062 176.216 176.094 0.100 0.000 1.017 206 V CA -0.736 61.639 62.300 0.126 0.000 0.823 206 V CB 0.049 31.929 31.823 0.095 0.000 1.010 206 V HN 0.319 nan 8.190 nan 0.000 0.443 207 F N 4.327 124.399 119.950 0.204 0.000 2.484 207 F HA 0.303 4.831 4.527 0.001 0.000 0.360 207 F C 1.053 176.920 175.800 0.112 0.000 1.101 207 F CA 0.180 58.271 58.000 0.152 0.000 1.251 207 F CB 1.065 40.181 39.000 0.193 0.000 1.132 207 F HN 0.730 nan 8.300 nan 0.000 0.570 208 D N -0.137 120.312 120.400 0.081 0.000 2.430 208 D HA 0.070 4.711 4.640 0.001 0.000 0.289 208 D C -0.820 175.203 176.300 -0.462 0.000 1.215 208 D CA 0.020 53.982 54.000 -0.065 0.000 0.838 208 D CB -0.358 40.430 40.800 -0.020 0.000 1.290 208 D HN 0.323 nan 8.370 nan 0.000 0.521 209 Y N -0.181 119.904 120.300 -0.359 0.000 2.477 209 Y HA 0.598 5.149 4.550 0.001 0.000 0.347 209 Y C -1.200 174.396 175.900 -0.507 0.000 0.981 209 Y CA -1.103 56.831 58.100 -0.276 0.000 1.033 209 Y CB 2.010 40.421 38.460 -0.081 0.000 1.245 209 Y HN -0.256 nan 8.280 nan 0.000 0.455 210 Y N 0.303 120.845 120.300 0.403 0.000 2.421 210 Y HA 0.614 5.164 4.550 0.001 0.000 0.339 210 Y C -0.224 175.858 175.900 0.302 0.000 0.996 210 Y CA -1.196 57.088 58.100 0.307 0.000 1.046 210 Y CB 2.375 40.924 38.460 0.150 0.000 1.226 210 Y HN 0.549 nan 8.280 nan 0.000 0.445 211 T N 0.151 114.959 114.554 0.423 0.000 2.906 211 T HA 0.809 5.160 4.350 0.001 0.000 0.295 211 T C -0.972 173.875 174.700 0.245 0.000 1.061 211 T CA -0.788 61.529 62.100 0.362 0.000 1.000 211 T CB 1.595 70.731 68.868 0.447 0.000 1.103 211 T HN 0.459 nan 8.240 nan 0.000 0.486 212 I N 2.603 123.345 120.570 0.286 0.000 2.339 212 I HA 0.338 4.508 4.170 0.001 0.000 0.290 212 I C -0.209 176.032 176.117 0.207 0.000 0.994 212 I CA -0.872 60.569 61.300 0.236 0.000 1.191 212 I CB 0.918 39.149 38.000 0.386 0.000 1.343 212 I HN 0.711 nan 8.210 nan 0.000 0.458 213 N N 5.459 124.187 118.700 0.047 0.000 2.714 213 N HA -0.270 4.471 4.740 0.001 0.000 0.252 213 N C 0.665 176.212 175.510 0.062 0.000 1.014 213 N CA 1.090 54.068 53.050 -0.119 0.000 0.735 213 N CB -0.815 37.255 38.487 -0.696 0.000 0.924 213 N HN 1.018 nan 8.380 nan 0.000 0.540 214 A N -2.834 120.192 122.820 0.343 0.000 2.899 214 A HA -0.282 4.039 4.320 0.001 0.000 0.257 214 A C 0.151 177.847 177.584 0.186 0.000 1.335 214 A CA 1.645 53.883 52.037 0.335 0.000 0.924 214 A CB -0.818 18.309 19.000 0.212 0.000 1.105 214 A HN 0.326 nan 8.150 nan 0.000 0.765 215 K N 0.156 120.739 120.400 0.305 0.000 2.371 215 K HA 0.702 5.023 4.320 0.001 0.000 0.251 215 K C -0.455 176.306 176.600 0.268 0.000 0.934 215 K CA -0.336 56.099 56.287 0.247 0.000 0.798 215 K CB 1.985 34.659 32.500 0.290 0.000 1.204 215 K HN 0.263 nan 8.250 nan 0.000 0.427 216 S N 1.267 117.089 115.700 0.203 0.000 2.565 216 S HA 0.390 4.861 4.470 0.001 0.000 0.290 216 S C -0.236 174.535 174.600 0.285 0.000 1.150 216 S CA -0.730 57.640 58.200 0.283 0.000 1.058 216 S CB 0.582 63.963 63.200 0.301 0.000 1.032 216 S HN 0.474 nan 8.310 nan 0.000 0.510 217 F N 4.859 124.937 119.950 0.214 0.000 2.629 217 F HA 0.162 4.690 4.527 0.001 0.000 0.369 217 F C -1.441 174.453 175.800 0.157 0.000 1.125 217 F CA -1.318 56.803 58.000 0.202 0.000 1.330 217 F CB 0.776 39.859 39.000 0.138 0.000 1.071 217 F HN 0.354 nan 8.300 nan 0.000 0.595 218 P HA 0.029 nan 4.420 nan 0.000 0.253 218 P C -0.326 176.860 177.300 -0.191 0.000 1.459 218 P CA 0.577 63.092 63.100 -0.975 0.000 0.908 218 P CB 0.046 31.296 31.700 -0.750 0.000 1.470 219 E N -0.293 119.853 120.200 -0.091 0.000 2.465 219 E HA 0.052 4.402 4.350 0.001 0.000 0.195 219 E C 0.686 177.136 176.600 -0.251 0.000 1.028 219 E CA -0.004 56.309 56.400 -0.144 0.000 0.899 219 E CB 0.297 29.931 29.700 -0.109 0.000 1.032 219 E HN 0.338 nan 8.360 nan 0.000 0.468 220 T N -1.068 113.438 114.554 -0.080 0.000 2.729 220 T HA 0.224 4.574 4.350 0.001 0.000 0.298 220 T C 0.383 174.799 174.700 -0.473 0.000 1.013 220 T CA -0.743 61.204 62.100 -0.255 0.000 0.957 220 T CB 1.021 70.116 68.868 0.378 0.000 1.130 220 T HN -0.208 nan 8.240 nan 0.000 0.526 221 Q N 1.155 120.700 119.800 -0.425 0.000 2.365 221 Q HA 0.447 4.788 4.340 0.001 0.000 0.269 221 Q C -2.624 173.548 176.000 0.287 0.000 1.061 221 Q CA -2.441 53.184 55.803 -0.297 0.000 0.816 221 Q CB 1.930 30.467 28.738 -0.335 0.000 1.325 221 Q HN 0.515 nan 8.270 nan 0.000 0.446 222 P HA 0.186 nan 4.420 nan 0.000 0.272 222 P C -0.286 177.304 177.300 0.483 0.000 1.223 222 P CA -0.054 63.355 63.100 0.516 0.000 0.784 222 P CB 0.817 32.802 31.700 0.474 0.000 0.923 223 I N 3.158 123.893 120.570 0.275 0.000 2.312 223 I HA 0.238 4.409 4.170 0.001 0.000 0.291 223 I C 1.091 177.237 176.117 0.049 0.000 1.031 223 I CA -0.315 61.017 61.300 0.053 0.000 1.293 223 I CB 0.422 38.192 38.000 -0.383 0.000 1.403 223 I HN 0.092 nan 8.210 nan 0.000 0.484 224 R N 6.318 126.870 120.500 0.087 0.000 2.229 224 R HA 0.603 4.944 4.340 0.001 0.000 0.332 224 R C -0.678 175.605 176.300 -0.028 0.000 0.989 224 R CA -0.539 55.550 56.100 -0.019 0.000 0.842 224 R CB 1.794 31.993 30.300 -0.169 0.000 1.119 224 R HN 0.539 nan 8.270 nan 0.000 0.456 225 V N -0.414 119.424 119.914 -0.126 0.000 3.158 225 V HA 0.698 4.818 4.120 0.001 0.000 0.311 225 V C -0.800 175.176 176.094 -0.197 0.000 1.181 225 V CA -1.130 61.053 62.300 -0.193 0.000 1.054 225 V CB 2.224 33.819 31.823 -0.380 0.000 1.085 225 V HN 0.781 nan 8.190 nan 0.000 0.446 226 K N 0.460 120.781 120.400 -0.131 0.000 2.400 226 K HA 0.584 4.904 4.320 0.001 0.000 0.246 226 K C -0.746 175.893 176.600 0.065 0.000 0.995 226 K CA -0.955 55.334 56.287 0.003 0.000 0.840 226 K CB 2.466 34.995 32.500 0.048 0.000 1.293 226 K HN 0.738 nan 8.250 nan 0.000 0.445 227 K N 0.140 120.701 120.400 0.269 0.000 2.484 227 K HA 0.067 4.388 4.320 0.001 0.000 0.280 227 K C 0.589 177.288 176.600 0.165 0.000 1.013 227 K CA 1.711 58.188 56.287 0.315 0.000 1.029 227 K CB -0.096 32.570 32.500 0.278 0.000 0.902 227 K HN 0.903 nan 8.250 nan 0.000 0.481 228 G N 3.029 111.919 108.800 0.150 0.000 2.232 228 G HA2 -0.209 3.752 3.960 0.001 0.000 0.226 228 G HA3 -0.209 3.752 3.960 0.001 0.000 0.226 228 G C -0.164 174.778 174.900 0.071 0.000 0.996 228 G CA 0.019 45.177 45.100 0.096 0.000 0.626 228 G HN 0.706 nan 8.290 nan 0.000 0.509 229 D N 0.209 120.642 120.400 0.055 0.000 2.400 229 D HA 0.437 5.077 4.640 0.001 0.000 0.238 229 D C 0.282 176.603 176.300 0.035 0.000 1.157 229 D CA 0.567 54.585 54.000 0.030 0.000 0.889 229 D CB 1.634 42.427 40.800 -0.013 0.000 1.199 229 D HN 0.240 nan 8.370 nan 0.000 0.436 230 V N 3.466 123.403 119.914 0.039 0.000 2.482 230 V HA 0.309 4.429 4.120 0.001 0.000 0.295 230 V C 0.185 176.309 176.094 0.050 0.000 1.026 230 V CA -0.778 61.547 62.300 0.041 0.000 0.856 230 V CB 1.312 33.167 31.823 0.052 0.000 1.001 230 V HN 0.353 nan 8.190 nan 0.000 0.424 231 I N 2.026 122.615 120.570 0.032 0.000 2.525 231 I HA 0.753 4.924 4.170 0.001 0.000 0.301 231 I C -0.206 175.955 176.117 0.073 0.000 0.992 231 I CA -0.776 60.569 61.300 0.074 0.000 1.162 231 I CB 1.527 39.541 38.000 0.023 0.000 1.332 231 I HN 0.601 nan 8.210 nan 0.000 0.458 232 R N 6.279 126.853 120.500 0.123 0.000 2.360 232 R HA 0.564 4.904 4.340 0.001 0.000 0.318 232 R C -1.663 174.707 176.300 0.117 0.000 0.950 232 R CA -0.647 55.511 56.100 0.096 0.000 0.837 232 R CB 1.218 31.560 30.300 0.070 0.000 1.165 232 R HN 0.807 nan 8.270 nan 0.000 0.458 233 L N 5.973 127.237 121.223 0.068 0.000 2.255 233 L HA 0.439 4.780 4.340 0.001 0.000 0.289 233 L C 0.194 177.099 176.870 0.059 0.000 1.046 233 L CA -0.519 54.352 54.840 0.051 0.000 0.816 233 L CB 1.181 43.228 42.059 -0.019 0.000 1.197 233 L HN 0.515 nan 8.230 nan 0.000 0.427 234 R N 5.091 125.627 120.500 0.060 0.000 2.235 234 R HA 0.418 4.759 4.340 0.001 0.000 0.338 234 R C -0.813 175.493 176.300 0.009 0.000 1.087 234 R CA -0.377 55.739 56.100 0.028 0.000 0.948 234 R CB 0.467 30.769 30.300 0.003 0.000 1.099 234 R HN 0.531 nan 8.270 nan 0.000 0.483 235 L N 5.279 126.510 121.223 0.012 0.000 2.276 235 L HA 0.463 4.803 4.340 0.001 0.000 0.286 235 L C 0.065 176.868 176.870 -0.113 0.000 1.061 235 L CA -0.399 54.426 54.840 -0.025 0.000 0.807 235 L CB 0.828 42.908 42.059 0.034 0.000 1.177 235 L HN 0.461 nan 8.230 nan 0.000 0.429 236 I N 2.246 122.672 120.570 -0.241 0.000 2.436 236 I HA 0.286 4.456 4.170 0.001 0.000 0.289 236 I C 0.688 176.467 176.117 -0.563 0.000 1.010 236 I CA -0.447 60.569 61.300 -0.474 0.000 1.098 236 I CB 1.950 39.582 38.000 -0.613 0.000 1.266 236 I HN 0.661 nan 8.210 nan 0.000 0.434 237 G N 4.323 112.792 108.800 -0.552 0.000 2.985 237 G HA2 0.364 4.325 3.960 0.001 0.000 0.282 237 G HA3 0.364 4.325 3.960 0.001 0.000 0.282 237 G C 0.785 175.290 174.900 -0.658 0.000 0.791 237 G CA -0.111 44.745 45.100 -0.407 0.000 1.934 237 G HN 0.842 nan 8.290 nan 0.000 0.563 238 A N 1.530 123.851 122.820 -0.831 0.000 2.208 238 A HA 0.505 4.826 4.320 0.001 0.000 0.209 238 A C 1.547 178.767 177.584 -0.607 0.000 1.161 238 A CA 0.759 52.208 52.037 -0.981 0.000 0.782 238 A CB 0.177 18.390 19.000 -1.311 0.000 0.816 238 A HN 0.703 nan 8.150 nan 0.000 0.477 239 G N -1.322 107.242 108.800 -0.393 0.000 2.568 239 G HA2 0.357 4.318 3.960 0.001 0.000 0.293 239 G HA3 0.357 4.318 3.960 0.001 0.000 0.293 239 G C 0.070 174.890 174.900 -0.134 0.000 1.347 239 G CA 0.330 45.278 45.100 -0.252 0.000 1.039 239 G HN 0.131 nan 8.290 nan 0.000 0.523 240 D N -2.142 118.173 120.400 -0.140 0.000 2.305 240 D HA 0.061 4.702 4.640 0.001 0.000 0.206 240 D C 0.700 177.008 176.300 0.013 0.000 0.974 240 D CA 0.432 54.399 54.000 -0.056 0.000 0.871 240 D CB 0.075 40.861 40.800 -0.024 0.000 0.947 240 D HN 0.435 nan 8.370 nan 0.000 0.516 241 H N -0.947 117.944 119.070 -0.299 0.000 2.544 241 H HA 0.400 4.957 4.556 0.001 0.000 0.342 241 H C -0.370 174.714 175.328 -0.407 0.000 1.185 241 H CA -1.383 54.454 56.048 -0.350 0.000 1.264 241 H CB 1.747 31.279 29.762 -0.382 0.000 1.607 241 H HN -0.244 nan 8.280 nan 0.000 0.550 242 V N 2.792 122.598 119.914 -0.181 0.000 2.686 242 V HA 0.025 4.145 4.120 0.001 0.000 0.295 242 V C 0.251 176.185 176.094 -0.267 0.000 1.055 242 V CA -0.035 62.168 62.300 -0.160 0.000 1.050 242 V CB 0.544 32.316 31.823 -0.085 0.000 0.984 242 V HN 0.682 nan 8.190 nan 0.000 0.482 243 H N 2.442 121.568 119.070 0.093 0.000 2.622 243 H HA 0.683 5.240 4.556 0.001 0.000 0.363 243 H C -0.279 175.081 175.328 0.053 0.000 1.151 243 H CA -0.657 55.463 56.048 0.121 0.000 1.184 243 H CB 2.177 31.988 29.762 0.083 0.000 1.643 243 H HN 0.670 nan 8.280 nan 0.000 0.531 244 A N 3.903 126.824 122.820 0.169 0.000 2.664 244 A HA 0.293 4.613 4.320 0.001 0.000 0.338 244 A C -0.342 177.296 177.584 0.090 0.000 1.280 244 A CA -0.606 51.477 52.037 0.077 0.000 0.809 244 A CB -0.313 18.706 19.000 0.031 0.000 1.114 244 A HN 0.399 nan 8.150 nan 0.000 0.479 245 I N 3.005 123.613 120.570 0.065 0.000 2.379 245 I HA 0.150 4.321 4.170 0.001 0.000 0.290 245 I C 0.165 176.314 176.117 0.053 0.000 1.063 245 I CA 0.181 61.510 61.300 0.047 0.000 1.351 245 I CB -0.028 37.987 38.000 0.026 0.000 1.410 245 I HN 0.659 nan 8.210 nan 0.000 0.505 246 H N 5.256 124.257 119.070 -0.116 0.000 2.481 246 H HA 0.524 5.081 4.556 0.001 0.000 0.333 246 H C -0.923 174.374 175.328 -0.050 0.000 1.066 246 H CA -0.346 55.641 56.048 -0.102 0.000 1.209 246 H CB 1.273 30.969 29.762 -0.110 0.000 1.445 246 H HN 0.505 nan 8.280 nan 0.000 0.488 247 T N 5.694 120.040 114.554 -0.347 0.000 2.786 247 T HA 0.234 4.585 4.350 0.001 0.000 0.283 247 T C -0.305 174.236 174.700 -0.265 0.000 0.992 247 T CA -0.663 61.295 62.100 -0.236 0.000 0.954 247 T CB 0.207 69.008 68.868 -0.112 0.000 0.934 247 T HN 0.615 nan 8.240 nan 0.000 0.440 248 H N 0.998 119.906 119.070 -0.271 0.000 2.629 248 H HA 0.354 4.911 4.556 0.001 0.000 0.357 248 H C 1.477 176.678 175.328 -0.211 0.000 1.121 248 H CA 0.413 56.402 56.048 -0.098 0.000 1.406 248 H CB 0.796 30.701 29.762 0.239 0.000 1.456 248 H HN 1.034 nan 8.280 nan 0.000 0.579 249 G N 1.736 110.306 108.800 -0.383 0.000 2.168 249 G HA2 -0.233 3.727 3.960 0.001 0.000 0.263 249 G HA3 -0.233 3.727 3.960 0.001 0.000 0.263 249 G C -0.043 174.140 174.900 -1.196 0.000 0.977 249 G CA 0.236 44.593 45.100 -1.237 0.000 0.659 249 G HN 0.807 nan 8.290 nan 0.000 0.533 250 H N -1.354 117.452 119.070 -0.439 0.000 3.016 250 H HA 0.454 5.010 4.556 0.001 0.000 0.362 250 H C -0.432 174.796 175.328 -0.166 0.000 1.233 250 H CA -0.849 55.029 56.048 -0.283 0.000 1.124 250 H CB 1.583 31.195 29.762 -0.251 0.000 1.850 250 H HN 0.108 nan 8.280 nan 0.000 0.549 251 I N 1.689 122.261 120.570 0.003 0.000 2.325 251 I HA 0.055 4.225 4.170 0.001 0.000 0.291 251 I C 0.367 176.491 176.117 0.011 0.000 1.019 251 I CA -0.064 61.232 61.300 -0.006 0.000 1.302 251 I CB 0.884 38.875 38.000 -0.015 0.000 1.401 251 I HN 0.284 nan 8.210 nan 0.000 0.485 252 S N 6.363 122.064 115.700 0.002 0.000 2.481 252 S HA 0.185 4.656 4.470 0.001 0.000 0.276 252 S C -0.155 174.448 174.600 0.005 0.000 1.247 252 S CA -0.576 57.624 58.200 0.001 0.000 1.053 252 S CB 0.332 63.528 63.200 -0.006 0.000 0.925 252 S HN 0.483 nan 8.310 nan 0.000 0.491 253 Q N 2.792 122.604 119.800 0.019 0.000 2.430 253 Q HA 0.354 4.694 4.340 0.001 0.000 0.245 253 Q C -0.670 175.359 176.000 0.048 0.000 1.021 253 Q CA -0.144 55.674 55.803 0.026 0.000 0.867 253 Q CB 0.734 29.492 28.738 0.033 0.000 1.210 253 Q HN 0.630 nan 8.270 nan 0.000 0.487 254 I N 1.898 122.489 120.570 0.035 0.000 2.406 254 I HA 0.035 4.205 4.170 0.001 0.000 0.293 254 I C 0.854 177.023 176.117 0.086 0.000 1.101 254 I CA 0.132 61.476 61.300 0.073 0.000 1.334 254 I CB 0.633 38.644 38.000 0.018 0.000 1.421 254 I HN 0.715 nan 8.210 nan 0.000 0.513 255 A N 6.616 129.515 122.820 0.133 0.000 2.167 255 A HA 0.402 4.722 4.320 0.001 0.000 0.208 255 A C 0.351 177.783 177.584 -0.254 0.000 1.198 255 A CA 0.377 52.403 52.037 -0.019 0.000 0.863 255 A CB 0.365 19.398 19.000 0.056 0.000 0.904 255 A HN 0.530 nan 8.150 nan 0.000 0.484 256 F N -0.415 119.614 119.950 0.131 0.000 2.578 256 F HA 0.503 5.030 4.527 0.001 0.000 0.311 256 F C -0.157 175.712 175.800 0.115 0.000 1.094 256 F CA -0.792 57.278 58.000 0.116 0.000 0.923 256 F CB 2.014 41.056 39.000 0.071 0.000 1.230 256 F HN -0.099 nan 8.300 nan 0.000 0.450 257 K N 2.214 122.751 120.400 0.228 0.000 2.376 257 K HA 0.327 4.648 4.320 0.001 0.000 0.257 257 K C -1.004 175.642 176.600 0.075 0.000 0.939 257 K CA -0.451 55.816 56.287 -0.035 0.000 0.809 257 K CB 1.100 33.583 32.500 -0.029 0.000 1.121 257 K HN 0.702 nan 8.250 nan 0.000 0.425 258 D N 3.415 123.790 120.400 -0.042 0.000 2.751 258 D HA -0.201 4.440 4.640 0.001 0.000 0.233 258 D C 0.751 177.148 176.300 0.162 0.000 1.149 258 D CA 1.884 55.950 54.000 0.110 0.000 0.682 258 D CB -1.259 39.672 40.800 0.217 0.000 1.068 258 D HN 1.075 nan 8.370 nan 0.000 0.429 259 G N -1.573 107.280 108.800 0.088 0.000 2.284 259 G HA2 -0.356 3.604 3.960 0.001 0.000 0.247 259 G HA3 -0.356 3.604 3.960 0.001 0.000 0.247 259 G C 0.284 175.204 174.900 0.033 0.000 1.012 259 G CA 0.179 45.264 45.100 -0.025 0.000 0.618 259 G HN 0.402 nan 8.290 nan 0.000 0.521 260 F N 3.769 123.858 119.950 0.231 0.000 2.410 260 F HA 0.477 5.005 4.527 0.001 0.000 0.348 260 F C -1.356 174.562 175.800 0.196 0.000 1.106 260 F CA -2.094 56.035 58.000 0.215 0.000 1.163 260 F CB 1.187 40.254 39.000 0.112 0.000 1.129 260 F HN -0.119 nan 8.300 nan 0.000 0.516 261 P HA 0.067 nan 4.420 nan 0.000 0.267 261 P C -0.523 176.707 177.300 -0.118 0.000 1.205 261 P CA 0.061 62.980 63.100 -0.303 0.000 0.765 261 P CB 0.739 32.287 31.700 -0.253 0.000 0.828 262 L N 2.839 123.952 121.223 -0.184 0.000 2.439 262 L HA 0.058 4.399 4.340 0.001 0.000 0.269 262 L C 1.852 178.675 176.870 -0.078 0.000 1.179 262 L CA -0.056 54.745 54.840 -0.066 0.000 0.828 262 L CB -0.157 41.883 42.059 -0.031 0.000 1.106 262 L HN 0.320 nan 8.230 nan 0.000 0.467 263 D N 0.815 121.194 120.400 -0.034 0.000 2.154 263 D HA -0.147 4.494 4.640 0.001 0.000 0.190 263 D C 0.223 176.501 176.300 -0.037 0.000 1.003 263 D CA 1.799 55.782 54.000 -0.028 0.000 0.849 263 D CB 0.276 41.068 40.800 -0.013 0.000 0.942 263 D HN 0.254 nan 8.370 nan 0.000 0.446 264 K N -0.286 120.093 120.400 -0.036 0.000 2.464 264 K HA 0.375 4.696 4.320 0.001 0.000 0.253 264 K C -2.664 173.912 176.600 -0.039 0.000 0.933 264 K CA -1.859 54.406 56.287 -0.037 0.000 0.801 264 K CB 1.913 34.401 32.500 -0.021 0.000 1.271 264 K HN -0.152 nan 8.250 nan 0.000 0.430 265 P HA 0.122 nan 4.420 nan 0.000 0.265 265 P C -0.330 176.962 177.300 -0.013 0.000 1.187 265 P CA 0.103 63.186 63.100 -0.029 0.000 0.766 265 P CB 0.362 32.050 31.700 -0.019 0.000 0.820 266 I N 3.006 123.573 120.570 -0.005 0.000 2.342 266 I HA 0.182 4.353 4.170 0.001 0.000 0.291 266 I C 0.775 176.883 176.117 -0.014 0.000 1.010 266 I CA -0.432 60.861 61.300 -0.011 0.000 1.308 266 I CB 0.692 38.683 38.000 -0.014 0.000 1.400 266 I HN 0.131 nan 8.210 nan 0.000 0.488 267 K N 4.478 124.868 120.400 -0.017 0.000 2.172 267 K HA 0.746 5.067 4.320 0.001 0.000 0.276 267 K C 0.213 176.798 176.600 -0.026 0.000 1.013 267 K CA -0.324 55.953 56.287 -0.017 0.000 0.913 267 K CB 1.736 34.227 32.500 -0.015 0.000 1.055 267 K HN 0.842 nan 8.250 nan 0.000 0.461 268 G N 0.947 109.733 108.800 -0.024 0.000 2.510 268 G HA2 0.133 4.093 3.960 0.001 0.000 0.277 268 G HA3 0.133 4.093 3.960 0.001 0.000 0.277 268 G C -1.210 173.686 174.900 -0.008 0.000 1.223 268 G CA -0.454 44.629 45.100 -0.027 0.000 0.887 268 G HN 0.636 nan 8.290 nan 0.000 0.485 269 D N -1.964 118.442 120.400 0.011 0.000 2.516 269 D HA 0.277 4.917 4.640 0.001 0.000 0.241 269 D C 0.206 176.615 176.300 0.182 0.000 1.246 269 D CA 0.284 54.337 54.000 0.089 0.000 0.808 269 D CB 1.037 41.925 40.800 0.146 0.000 1.147 269 D HN 0.418 nan 8.370 nan 0.000 0.527 270 T N 0.337 114.921 114.554 0.049 0.000 2.928 270 T HA 0.551 4.901 4.350 0.001 0.000 0.296 270 T C -1.000 173.666 174.700 -0.057 0.000 1.000 270 T CA -0.629 61.480 62.100 0.015 0.000 0.989 270 T CB 2.439 71.246 68.868 -0.101 0.000 1.005 270 T HN -0.104 nan 8.240 nan 0.000 0.442 271 V N 4.027 123.903 119.914 -0.063 0.000 2.334 271 V HA 0.411 4.531 4.120 0.001 0.000 0.281 271 V C -0.298 175.714 176.094 -0.137 0.000 1.016 271 V CA -0.849 61.361 62.300 -0.150 0.000 0.832 271 V CB 1.333 33.056 31.823 -0.165 0.000 0.999 271 V HN 0.717 nan 8.190 nan 0.000 0.439 272 L N 6.487 127.608 121.223 -0.170 0.000 2.315 272 L HA 0.525 4.865 4.340 0.001 0.000 0.283 272 L C -0.368 176.449 176.870 -0.088 0.000 1.089 272 L CA 0.478 55.260 54.840 -0.097 0.000 0.833 272 L CB 0.617 42.626 42.059 -0.082 0.000 1.170 272 L HN 0.680 nan 8.230 nan 0.000 0.442 273 I N 4.742 125.334 120.570 0.036 0.000 2.418 273 I HA 0.649 4.819 4.170 0.001 0.000 0.287 273 I C 0.249 176.457 176.117 0.150 0.000 1.008 273 I CA -0.318 61.085 61.300 0.171 0.000 1.104 273 I CB 1.272 39.403 38.000 0.218 0.000 1.264 273 I HN 0.663 nan 8.210 nan 0.000 0.438 274 G N 6.362 115.252 108.800 0.149 0.000 2.488 274 G HA2 0.553 4.513 3.960 0.001 0.000 0.318 274 G HA3 0.553 4.513 3.960 0.001 0.000 0.318 274 G C -2.902 172.030 174.900 0.054 0.000 1.188 274 G CA -1.619 43.529 45.100 0.081 0.000 0.944 274 G HN 0.395 nan 8.290 nan 0.000 0.495 275 P HA 0.161 nan 4.420 nan 0.000 0.262 275 P C 1.026 178.361 177.300 0.058 0.000 1.182 275 P CA 1.667 64.772 63.100 0.009 0.000 0.761 275 P CB 0.955 32.668 31.700 0.021 0.000 0.795 276 G N 2.040 110.862 108.800 0.037 0.000 2.268 276 G HA2 -0.242 3.719 3.960 0.001 0.000 0.240 276 G HA3 -0.242 3.719 3.960 0.001 0.000 0.240 276 G C 0.156 175.069 174.900 0.020 0.000 1.010 276 G CA -0.236 44.977 45.100 0.188 0.000 0.618 276 G HN 0.551 nan 8.290 nan 0.000 0.516 277 E N 0.384 120.565 120.200 -0.031 0.000 2.374 277 E HA 0.612 4.963 4.350 0.001 0.000 0.260 277 E C 0.205 176.675 176.600 -0.218 0.000 1.101 277 E CA -0.174 56.175 56.400 -0.084 0.000 0.907 277 E CB 0.528 30.216 29.700 -0.019 0.000 1.014 277 E HN 0.292 nan 8.360 nan 0.000 0.427 278 R N 1.122 121.456 120.500 -0.277 0.000 2.628 278 R HA 0.423 4.763 4.340 0.001 0.000 0.288 278 R C -1.542 174.537 176.300 -0.369 0.000 0.980 278 R CA -0.566 55.387 56.100 -0.245 0.000 0.891 278 R CB 1.035 31.240 30.300 -0.159 0.000 1.188 278 R HN 0.417 nan 8.270 nan 0.000 0.450 279 Y N 0.344 120.653 120.300 0.014 0.000 2.406 279 Y HA 0.340 4.890 4.550 0.001 0.000 0.340 279 Y C -0.708 175.231 175.900 0.066 0.000 0.975 279 Y CA -1.042 57.097 58.100 0.065 0.000 1.056 279 Y CB 2.133 40.621 38.460 0.047 0.000 1.210 279 Y HN 0.487 nan 8.280 nan 0.000 0.448 280 D N 2.536 123.103 120.400 0.279 0.000 2.280 280 D HA 0.468 5.109 4.640 0.001 0.000 0.236 280 D C -0.950 175.497 176.300 0.245 0.000 1.082 280 D CA -0.155 53.973 54.000 0.214 0.000 0.834 280 D CB 1.707 42.612 40.800 0.176 0.000 1.100 280 D HN 0.125 nan 8.370 nan 0.000 0.486 281 V N 3.548 123.553 119.914 0.153 0.000 2.370 281 V HA 0.377 4.498 4.120 0.001 0.000 0.283 281 V C 0.085 176.232 176.094 0.088 0.000 1.023 281 V CA -0.772 61.593 62.300 0.109 0.000 0.857 281 V CB 1.283 33.138 31.823 0.053 0.000 0.985 281 V HN 0.374 nan 8.190 nan 0.000 0.443 282 I N 6.094 126.721 120.570 0.095 0.000 2.336 282 I HA 0.465 4.636 4.170 0.001 0.000 0.292 282 I C -0.350 175.789 176.117 0.038 0.000 0.991 282 I CA 0.143 61.489 61.300 0.078 0.000 1.227 282 I CB 1.401 39.468 38.000 0.111 0.000 1.366 282 I HN 0.414 nan 8.210 nan 0.000 0.466 283 L N 6.632 127.861 121.223 0.010 0.000 2.376 283 L HA 0.487 4.827 4.340 0.001 0.000 0.275 283 L C -0.548 176.327 176.870 0.008 0.000 0.987 283 L CA -0.741 54.090 54.840 -0.015 0.000 0.828 283 L CB 1.307 43.300 42.059 -0.110 0.000 1.249 283 L HN 0.440 nan 8.230 nan 0.000 0.409 284 N N 4.359 123.092 118.700 0.054 0.000 2.411 284 N HA 0.250 4.990 4.740 0.001 0.000 0.259 284 N C -0.338 175.267 175.510 0.158 0.000 1.103 284 N CA -0.216 52.883 53.050 0.082 0.000 0.954 284 N CB 1.227 39.759 38.487 0.074 0.000 1.085 284 N HN 0.450 nan 8.380 nan 0.000 0.485 285 M N 2.421 122.106 119.600 0.141 0.000 3.213 285 M HA 0.050 4.531 4.480 0.001 0.000 0.275 285 M C 0.257 176.794 176.300 0.394 0.000 1.424 285 M CA -0.220 55.241 55.300 0.269 0.000 1.561 285 M CB -0.794 31.814 32.600 0.013 0.000 1.109 285 M HN 0.379 nan 8.290 nan 0.000 0.552 286 D N -0.290 120.307 120.400 0.329 0.000 2.462 286 D HA 0.056 4.697 4.640 0.001 0.000 0.221 286 D C 0.059 176.403 176.300 0.074 0.000 1.173 286 D CA -0.121 53.987 54.000 0.180 0.000 0.831 286 D CB 0.042 40.893 40.800 0.086 0.000 1.001 286 D HN 0.489 nan 8.370 nan 0.000 0.499 287 N N 0.765 119.488 118.700 0.039 0.000 2.707 287 N HA 0.204 4.944 4.740 0.001 0.000 0.249 287 N C -2.940 172.281 175.510 -0.481 0.000 1.299 287 N CA -1.378 51.551 53.050 -0.201 0.000 0.769 287 N CB 1.220 39.454 38.487 -0.422 0.000 1.236 287 N HN -0.251 nan 8.380 nan 0.000 0.524 288 P HA 0.163 nan 4.420 nan 0.000 0.262 288 P C 0.061 177.145 177.300 -0.360 0.000 1.182 288 P CA 0.553 63.097 63.100 -0.928 0.000 0.761 288 P CB 1.033 32.550 31.700 -0.305 0.000 0.795 289 G N 1.976 110.572 108.800 -0.340 0.000 2.321 289 G HA2 0.401 4.362 3.960 0.001 0.000 0.296 289 G HA3 0.401 4.362 3.960 0.001 0.000 0.296 289 G C -2.104 172.424 174.900 -0.620 0.000 1.287 289 G CA -0.789 43.960 45.100 -0.586 0.000 0.846 289 G HN 0.366 nan 8.290 nan 0.000 0.508 290 L N -0.066 120.620 121.223 -0.894 0.000 2.305 290 L HA 0.634 4.974 4.340 0.001 0.000 0.284 290 L C -1.246 175.249 176.870 -0.625 0.000 1.013 290 L CA -0.438 54.062 54.840 -0.566 0.000 0.819 290 L CB 1.516 43.255 42.059 -0.535 0.000 1.227 290 L HN 0.556 nan 8.230 nan 0.000 0.417 291 W N 3.676 125.023 121.300 0.078 0.000 2.683 291 W HA 0.538 5.198 4.660 0.001 0.000 0.329 291 W C -0.239 176.256 176.519 -0.041 0.000 1.037 291 W CA -0.852 56.532 57.345 0.064 0.000 1.232 291 W CB 1.654 31.241 29.460 0.211 0.000 1.390 291 W HN 0.172 nan 8.180 nan 0.000 0.465 292 M N 4.296 123.878 119.600 -0.029 0.000 2.228 292 M HA 0.326 4.806 4.480 0.001 0.000 0.351 292 M C -0.412 175.838 176.300 -0.082 0.000 1.233 292 M CA -0.176 54.997 55.300 -0.212 0.000 1.129 292 M CB 0.034 32.280 32.600 -0.589 0.000 1.604 292 M HN 0.374 nan 8.290 nan 0.000 0.457 293 I N 3.526 124.101 120.570 0.008 0.000 2.436 293 I HA 0.443 4.613 4.170 0.001 0.000 0.289 293 I C -0.581 175.592 176.117 0.093 0.000 1.010 293 I CA -0.586 60.720 61.300 0.009 0.000 1.098 293 I CB 1.566 39.566 38.000 0.000 0.000 1.266 293 I HN 0.840 nan 8.210 nan 0.000 0.434 294 H N 1.932 121.009 119.070 0.013 0.000 3.003 294 H HA 0.408 4.964 4.556 0.001 0.000 0.327 294 H C -1.600 173.789 175.328 0.101 0.000 1.353 294 H CA -1.074 54.989 56.048 0.025 0.000 1.142 294 H CB 1.051 30.776 29.762 -0.063 0.000 1.864 294 H HN 0.350 nan 8.280 nan 0.000 0.529 295 D N -0.021 120.495 120.400 0.194 0.000 2.348 295 D HA 0.007 4.648 4.640 0.001 0.000 0.253 295 D C 0.443 176.879 176.300 0.226 0.000 1.161 295 D CA 0.175 54.290 54.000 0.192 0.000 0.876 295 D CB 0.506 41.474 40.800 0.281 0.000 1.160 295 D HN 0.709 nan 8.370 nan 0.000 0.459 296 H N 3.106 122.215 119.070 0.064 0.000 2.551 296 H HA 0.013 4.569 4.556 0.001 0.000 0.266 296 H C 0.281 175.613 175.328 0.005 0.000 0.977 296 H CA 0.207 56.295 56.048 0.068 0.000 1.163 296 H CB 0.384 30.114 29.762 -0.054 0.000 1.381 296 H HN 0.221 nan 8.280 nan 0.000 0.581 297 V N 1.981 121.931 119.914 0.059 0.000 2.421 297 V HA 0.012 4.132 4.120 0.001 0.000 0.271 297 V C 0.694 176.691 176.094 -0.162 0.000 1.031 297 V CA -0.254 61.962 62.300 -0.140 0.000 1.032 297 V CB 0.696 32.277 31.823 -0.403 0.000 1.009 297 V HN 0.108 nan 8.190 nan 0.000 0.477 298 D N 4.061 124.399 120.400 -0.104 0.000 2.218 298 D HA -0.131 4.509 4.640 0.001 0.000 0.204 298 D C 2.117 178.361 176.300 -0.093 0.000 0.976 298 D CA 1.957 55.908 54.000 -0.081 0.000 0.853 298 D CB -0.051 40.714 40.800 -0.058 0.000 0.939 298 D HN 0.926 nan 8.370 nan 0.000 0.481 299 T N -2.710 111.755 114.554 -0.149 0.000 3.163 299 T HA -0.062 4.289 4.350 0.001 0.000 0.260 299 T C 1.283 175.867 174.700 -0.192 0.000 1.156 299 T CA 0.616 62.651 62.100 -0.109 0.000 1.072 299 T CB -0.553 68.274 68.868 -0.068 0.000 0.937 299 T HN 0.388 nan 8.240 nan 0.000 0.528 300 H N 0.917 119.764 119.070 -0.372 0.000 2.526 300 H HA 0.172 4.728 4.556 0.001 0.000 0.274 300 H C 1.415 176.638 175.328 -0.175 0.000 0.999 300 H CA 0.568 56.231 56.048 -0.641 0.000 1.157 300 H CB 0.456 29.994 29.762 -0.374 0.000 1.407 300 H HN 0.533 nan 8.280 nan 0.000 0.568 301 T N -1.215 113.362 114.554 0.038 0.000 3.215 301 T HA 0.083 4.433 4.350 0.001 0.000 0.271 301 T C 0.568 175.321 174.700 0.088 0.000 1.012 301 T CA -0.528 61.611 62.100 0.066 0.000 0.899 301 T CB -0.095 68.757 68.868 -0.027 0.000 1.089 301 T HN 0.144 nan 8.240 nan 0.000 0.552 302 T N 0.208 114.847 114.554 0.143 0.000 2.885 302 T HA 0.613 4.964 4.350 0.001 0.000 0.285 302 T C -0.823 173.955 174.700 0.129 0.000 1.019 302 T CA -0.994 61.179 62.100 0.123 0.000 1.010 302 T CB 1.443 70.367 68.868 0.093 0.000 1.022 302 T HN 0.022 nan 8.240 nan 0.000 0.466 303 N N 1.577 120.305 118.700 0.046 0.000 2.501 303 N HA 0.522 5.263 4.740 0.001 0.000 0.245 303 N C 1.174 176.521 175.510 -0.270 0.000 0.974 303 N CA 0.585 53.572 53.050 -0.105 0.000 0.941 303 N CB 1.051 39.632 38.487 0.156 0.000 1.122 303 N HN 1.201 nan 8.380 nan 0.000 0.507 304 G N 3.461 111.824 108.800 -0.728 0.000 2.622 304 G HA2 -0.379 3.582 3.960 0.001 0.000 0.307 304 G HA3 -0.379 3.582 3.960 0.001 0.000 0.307 304 G C 0.283 175.119 174.900 -0.107 0.000 1.226 304 G CA 0.885 45.773 45.100 -0.353 0.000 0.997 304 G HN 0.648 nan 8.290 nan 0.000 0.551 305 D N 1.131 121.515 120.400 -0.026 0.000 2.325 305 D HA 0.344 4.984 4.640 0.001 0.000 0.225 305 D C 0.619 176.929 176.300 0.017 0.000 1.096 305 D CA 0.337 54.342 54.000 0.008 0.000 0.844 305 D CB 0.155 40.966 40.800 0.019 0.000 0.925 305 D HN 0.504 nan 8.370 nan 0.000 0.513 306 K N 1.715 122.125 120.400 0.017 0.000 2.159 306 K HA 0.446 4.767 4.320 0.001 0.000 0.266 306 K C -2.390 174.235 176.600 0.042 0.000 0.975 306 K CA -1.955 54.352 56.287 0.034 0.000 0.865 306 K CB 1.735 34.263 32.500 0.047 0.000 1.087 306 K HN -0.017 nan 8.250 nan 0.000 0.446 307 P HA 0.145 nan 4.420 nan 0.000 0.277 307 P C -0.967 176.365 177.300 0.054 0.000 1.271 307 P CA -0.163 62.956 63.100 0.032 0.000 0.795 307 P CB 0.350 32.056 31.700 0.009 0.000 1.101 308 D N -2.028 118.393 120.400 0.034 0.000 2.737 308 D HA -0.100 4.541 4.640 0.001 0.000 0.243 308 D C 0.570 177.012 176.300 0.236 0.000 1.109 308 D CA 1.595 55.634 54.000 0.066 0.000 0.702 308 D CB -1.755 39.100 40.800 0.091 0.000 1.068 308 D HN 0.708 nan 8.370 nan 0.000 0.432 309 G N -1.720 107.201 108.800 0.201 0.000 3.085 309 G HA2 0.856 4.817 3.960 0.001 0.000 0.264 309 G HA3 0.856 4.817 3.960 0.001 0.000 0.264 309 G C 0.613 175.687 174.900 0.290 0.000 1.206 309 G CA 0.592 45.889 45.100 0.329 0.000 0.809 309 G HN 0.998 nan 8.290 nan 0.000 0.592 310 G N -0.625 108.380 108.800 0.342 0.000 2.528 310 G HA2 -0.196 3.764 3.960 0.001 0.000 0.262 310 G HA3 -0.196 3.764 3.960 0.001 0.000 0.262 310 G C 0.080 175.186 174.900 0.343 0.000 1.200 310 G CA 0.093 45.414 45.100 0.369 0.000 0.951 310 G HN 1.093 nan 8.290 nan 0.000 0.566 311 I N 1.158 121.903 120.570 0.292 0.000 2.260 311 I HA 0.549 4.720 4.170 0.001 0.000 0.297 311 I C 0.541 176.786 176.117 0.214 0.000 1.143 311 I CA 0.496 61.947 61.300 0.252 0.000 1.271 311 I CB 0.179 38.294 38.000 0.191 0.000 1.461 311 I HN 0.567 nan 8.210 nan 0.000 0.530 312 M N 5.360 125.103 119.600 0.239 0.000 2.346 312 M HA 0.356 4.837 4.480 0.001 0.000 0.287 312 M C -0.989 175.472 176.300 0.267 0.000 1.100 312 M CA -0.029 55.333 55.300 0.103 0.000 0.950 312 M CB 2.168 34.623 32.600 -0.242 0.000 1.815 312 M HN 0.409 nan 8.290 nan 0.000 0.497 313 T N 0.843 115.528 114.554 0.219 0.000 2.645 313 T HA 0.850 5.200 4.350 0.001 0.000 0.300 313 T C -1.416 173.418 174.700 0.223 0.000 1.210 313 T CA 0.182 62.532 62.100 0.417 0.000 1.034 313 T CB 1.733 70.973 68.868 0.621 0.000 1.537 313 T HN 0.866 nan 8.240 nan 0.000 0.492 314 T N -0.235 114.559 114.554 0.399 0.000 2.916 314 T HA 0.773 5.123 4.350 0.001 0.000 0.292 314 T C -0.802 174.075 174.700 0.294 0.000 1.055 314 T CA -0.748 61.530 62.100 0.296 0.000 1.009 314 T CB 0.934 70.011 68.868 0.349 0.000 1.118 314 T HN 0.525 nan 8.240 nan 0.000 0.497 315 I N 1.679 122.393 120.570 0.240 0.000 2.336 315 I HA 0.360 4.531 4.170 0.001 0.000 0.292 315 I C 0.096 176.369 176.117 0.261 0.000 0.991 315 I CA -0.589 60.831 61.300 0.199 0.000 1.227 315 I CB 1.301 39.415 38.000 0.190 0.000 1.366 315 I HN 0.670 nan 8.210 nan 0.000 0.466 316 E N 6.065 126.376 120.200 0.185 0.000 2.145 316 E HA 0.343 4.694 4.350 0.001 0.000 0.270 316 E C -1.472 175.217 176.600 0.148 0.000 0.906 316 E CA -0.660 55.842 56.400 0.170 0.000 0.761 316 E CB 1.630 31.422 29.700 0.153 0.000 1.116 316 E HN 0.400 nan 8.360 nan 0.000 0.408 317 Y N 1.901 122.253 120.300 0.086 0.000 2.316 317 Y HA -0.003 4.548 4.550 0.001 0.000 0.331 317 Y C 1.775 177.704 175.900 0.049 0.000 1.083 317 Y CA -0.187 57.969 58.100 0.093 0.000 1.206 317 Y CB 1.004 39.547 38.460 0.138 0.000 1.195 317 Y HN 0.644 nan 8.280 nan 0.000 0.497 318 E N 0.307 120.604 120.200 0.162 0.000 2.204 318 E HA -0.230 4.120 4.350 0.001 0.000 0.195 318 E C 0.781 177.446 176.600 0.108 0.000 0.990 318 E CA 1.666 58.124 56.400 0.096 0.000 0.821 318 E CB 0.014 29.744 29.700 0.050 0.000 0.750 318 E HN 0.733 nan 8.360 nan 0.000 0.477 319 E N 0.809 121.105 120.200 0.159 0.000 2.153 319 E HA -0.153 4.198 4.350 0.001 0.000 0.194 319 E C 2.215 178.866 176.600 0.085 0.000 0.988 319 E CA 1.704 58.174 56.400 0.116 0.000 0.811 319 E CB 0.025 29.803 29.700 0.130 0.000 0.746 319 E HN 0.464 nan 8.360 nan 0.000 0.466 320 V N -3.468 116.506 119.914 0.099 0.000 3.471 320 V HA 0.386 4.506 4.120 0.001 0.000 0.258 320 V C 1.091 177.267 176.094 0.137 0.000 1.192 320 V CA 0.319 62.672 62.300 0.089 0.000 1.116 320 V CB -0.728 31.110 31.823 0.026 0.000 0.792 320 V HN 0.222 nan 8.190 nan 0.000 0.459 321 G N 1.770 110.626 108.800 0.094 0.000 2.877 321 G HA2 -0.242 3.719 3.960 0.001 0.000 0.279 321 G HA3 -0.242 3.719 3.960 0.001 0.000 0.279 321 G C 0.107 175.055 174.900 0.080 0.000 1.431 321 G CA 0.251 45.379 45.100 0.045 0.000 0.883 321 G HN 1.476 nan 8.290 nan 0.000 0.547 322 I N -3.772 116.815 120.570 0.027 0.000 4.154 322 I HA 0.391 4.562 4.170 0.001 0.000 0.334 322 I C 0.615 176.765 176.117 0.056 0.000 1.371 322 I CA 0.270 61.657 61.300 0.145 0.000 1.110 322 I CB 0.929 39.107 38.000 0.297 0.000 1.085 322 I HN 0.278 nan 8.210 nan 0.000 0.398 323 D N 2.974 123.220 120.400 -0.258 0.000 2.671 323 D HA 0.097 4.737 4.640 0.001 0.000 0.228 323 D C -0.436 175.519 176.300 -0.576 0.000 1.102 323 D CA 0.281 54.100 54.000 -0.303 0.000 1.044 323 D CB -0.168 40.486 40.800 -0.242 0.000 1.113 323 D HN 0.365 nan 8.370 nan 0.000 0.480 324 H N 1.857 120.810 119.070 -0.195 0.000 2.589 324 H HA 0.203 4.760 4.556 0.001 0.000 0.351 324 H C -1.630 173.412 175.328 -0.476 0.000 1.074 324 H CA -1.637 54.116 56.048 -0.492 0.000 1.203 324 H CB 2.072 31.259 29.762 -0.958 0.000 1.558 324 H HN 0.113 nan 8.280 nan 0.000 0.522 325 P HA -0.170 nan 4.420 nan 0.000 0.219 325 P C 1.242 178.514 177.300 -0.046 0.000 1.146 325 P CA 1.320 64.351 63.100 -0.115 0.000 0.808 325 P CB -0.121 31.564 31.700 -0.024 0.000 0.779 326 F N -2.924 117.105 119.950 0.131 0.000 2.664 326 F HA 0.199 4.727 4.527 0.002 0.000 0.296 326 F C 1.292 177.184 175.800 0.154 0.000 1.125 326 F CA -1.005 57.057 58.000 0.103 0.000 1.444 326 F CB -1.438 37.598 39.000 0.061 0.000 1.114 326 F HN -0.239 nan 8.300 nan 0.000 0.576 327 Y N 1.553 121.829 120.300 -0.040 0.000 2.436 327 Y HA 0.200 4.750 4.550 0.000 0.000 0.336 327 Y C 1.578 177.532 175.900 0.090 0.000 1.049 327 Y CA -0.699 57.456 58.100 0.091 0.000 1.294 327 Y CB 1.421 39.906 38.460 0.041 0.000 1.179 327 Y HN -0.034 nan 8.280 nan 0.000 0.520 328 V N 8.234 127.989 119.914 -0.265 0.000 2.392 328 V HA -0.256 3.865 4.120 0.001 0.000 0.249 328 V C 0.733 176.614 176.094 -0.355 0.000 1.059 328 V CA 1.788 63.895 62.300 -0.322 0.000 1.051 328 V CB -0.284 31.338 31.823 -0.335 0.000 0.658 328 V HN 0.878 nan 8.190 nan 0.000 0.455 329 W N 0.869 121.538 121.300 -1.050 0.000 3.015 329 W HA 0.324 4.985 4.660 0.003 0.000 0.429 329 W C 1.906 178.223 176.519 -0.336 0.000 0.976 329 W CA -0.415 56.538 57.345 -0.655 0.000 2.086 329 W CB -0.442 28.717 29.460 -0.502 0.000 1.125 329 W HN 0.467 nan 8.180 nan 0.000 0.721 330 K N -0.507 119.885 120.400 -0.014 0.000 2.152 330 K HA -0.134 4.187 4.320 0.001 0.000 0.206 330 K C 0.331 176.984 176.600 0.088 0.000 1.048 330 K CA 1.664 58.051 56.287 0.167 0.000 0.933 330 K CB -0.015 32.559 32.500 0.122 0.000 0.721 330 K HN -0.112 nan 8.250 nan 0.000 0.447 331 D N 0.761 121.187 120.400 0.044 0.000 2.462 331 D HA 0.067 4.707 4.640 0.001 0.000 0.221 331 D C -0.447 175.847 176.300 -0.010 0.000 1.173 331 D CA -0.044 53.965 54.000 0.015 0.000 0.831 331 D CB 0.439 41.241 40.800 0.003 0.000 1.001 331 D HN 0.133 nan 8.370 nan 0.000 0.499 332 K N 1.740 122.127 120.400 -0.022 0.000 2.350 332 K HA 0.043 4.364 4.320 0.001 0.000 0.279 332 K C 0.286 176.823 176.600 -0.104 0.000 1.027 332 K CA -0.218 55.987 56.287 -0.136 0.000 0.969 332 K CB 0.862 33.152 32.500 -0.350 0.000 0.954 332 K HN -0.294 nan 8.250 nan 0.000 0.474 333 K N 4.716 125.037 120.400 -0.132 0.000 2.292 333 K HA 0.064 4.384 4.320 0.001 0.000 0.290 333 K C -0.249 176.286 176.600 -0.108 0.000 1.083 333 K CA -0.163 56.070 56.287 -0.091 0.000 0.918 333 K CB -0.277 32.160 32.500 -0.104 0.000 1.089 333 K HN 0.439 nan 8.250 nan 0.000 0.473 334 F N 3.419 123.266 119.950 -0.172 0.000 2.484 334 F HA 0.069 4.596 4.527 -0.001 0.000 0.360 334 F C -0.021 175.691 175.800 -0.148 0.000 1.101 334 F CA -0.292 57.605 58.000 -0.172 0.000 1.251 334 F CB 0.679 39.622 39.000 -0.094 0.000 1.132 334 F HN 0.097 nan 8.300 nan 0.000 0.570 335 V N 8.045 127.387 119.914 -0.954 0.000 2.326 335 V HA 0.288 4.408 4.120 0.001 0.000 0.281 335 V C -2.117 173.366 176.094 -1.019 0.000 1.015 335 V CA -1.845 60.007 62.300 -0.747 0.000 0.823 335 V CB 1.052 32.572 31.823 -0.504 0.000 1.009 335 V HN 0.648 nan 8.190 nan 0.000 0.436 336 P HA 0.232 nan 4.420 nan 0.000 0.269 336 P C 0.268 177.413 177.300 -0.258 0.000 1.215 336 P CA 0.291 63.166 63.100 -0.376 0.000 0.780 336 P CB 0.384 32.043 31.700 -0.067 0.000 0.898 337 D N -0.422 119.907 120.400 -0.119 0.000 3.099 337 D HA -0.233 4.407 4.640 0.001 0.000 0.213 337 D C 0.268 176.403 176.300 -0.274 0.000 1.121 337 D CA 0.511 54.427 54.000 -0.140 0.000 0.951 337 D CB -1.926 38.770 40.800 -0.173 0.000 1.102 337 D HN 0.375 nan 8.370 nan 0.000 0.423 338 F N -0.357 119.364 119.950 -0.381 0.000 2.451 338 F HA -0.008 4.519 4.527 0.000 0.000 0.299 338 F C 0.942 176.529 175.800 -0.356 0.000 1.101 338 F CA 1.009 58.723 58.000 -0.476 0.000 1.436 338 F CB 0.064 38.716 39.000 -0.579 0.000 1.074 338 F HN 0.115 nan 8.300 nan 0.000 0.553 339 Y N -2.050 118.304 120.300 0.089 0.000 2.696 339 Y HA 0.200 4.751 4.550 0.000 0.000 0.260 339 Y C -0.241 175.741 175.900 0.136 0.000 1.165 339 Y CA -0.975 57.196 58.100 0.118 0.000 1.189 339 Y CB -0.779 37.921 38.460 0.400 0.000 1.180 339 Y HN 0.022 nan 8.280 nan 0.000 0.538 340 Y N 0.199 120.591 120.300 0.152 0.000 4.538 340 Y HA -0.369 4.182 4.550 0.000 0.000 0.225 340 Y C 1.978 177.847 175.900 -0.051 0.000 1.074 340 Y CA 0.683 58.818 58.100 0.059 0.000 1.942 340 Y CB -1.490 37.016 38.460 0.076 0.000 1.618 340 Y HN 0.458 nan 8.280 nan 0.000 0.642 341 E N 0.222 120.442 120.200 0.033 0.000 2.204 341 E HA -0.187 4.163 4.350 0.001 0.000 0.195 341 E C 1.315 177.847 176.600 -0.113 0.000 0.990 341 E CA 1.817 58.097 56.400 -0.200 0.000 0.821 341 E CB 0.018 29.383 29.700 -0.558 0.000 0.750 341 E HN 0.580 nan 8.360 nan 0.000 0.477 342 E N 1.038 121.216 120.200 -0.037 0.000 2.086 342 E HA 0.051 4.401 4.350 0.001 0.000 0.190 342 E C 2.273 178.836 176.600 -0.061 0.000 0.975 342 E CA 0.751 57.131 56.400 -0.034 0.000 0.813 342 E CB -0.299 29.392 29.700 -0.015 0.000 0.768 342 E HN 0.188 nan 8.360 nan 0.000 0.457 343 S N 1.301 116.973 115.700 -0.046 0.000 2.399 343 S HA -0.061 4.409 4.470 0.001 0.000 0.231 343 S C 2.026 176.466 174.600 -0.267 0.000 1.022 343 S CA 0.617 58.698 58.200 -0.199 0.000 0.983 343 S CB -0.190 62.994 63.200 -0.027 0.000 0.803 343 S HN 0.175 nan 8.310 nan 0.000 0.480 344 L N 0.587 121.734 121.223 -0.127 0.000 2.362 344 L HA -0.041 4.299 4.340 0.001 0.000 0.219 344 L C 2.040 178.921 176.870 0.019 0.000 1.134 344 L CA 0.995 55.762 54.840 -0.121 0.000 0.807 344 L CB -0.218 41.724 42.059 -0.195 0.000 0.927 344 L HN 0.214 nan 8.230 nan 0.000 0.447 345 K N -0.492 119.892 120.400 -0.025 0.000 2.361 345 K HA 0.039 4.360 4.320 0.001 0.000 0.196 345 K C 0.544 177.149 176.600 0.007 0.000 1.039 345 K CA 0.193 56.482 56.287 0.004 0.000 1.001 345 K CB 0.274 32.766 32.500 -0.014 0.000 0.795 345 K HN 0.210 nan 8.250 nan 0.000 0.495 346 K N 1.440 121.816 120.400 -0.041 0.000 2.149 346 K HA 0.035 4.355 4.320 0.001 0.000 0.245 346 K C -0.302 176.345 176.600 0.078 0.000 1.024 346 K CA -0.490 55.785 56.287 -0.020 0.000 0.899 346 K CB 0.313 32.723 32.500 -0.149 0.000 1.038 346 K HN -0.060 nan 8.250 nan 0.000 0.496 347 D N 1.390 121.856 120.400 0.111 0.000 2.506 347 D HA -0.035 4.606 4.640 0.001 0.000 0.234 347 D C 0.328 176.725 176.300 0.162 0.000 1.143 347 D CA 0.294 54.356 54.000 0.103 0.000 0.871 347 D CB 0.328 41.179 40.800 0.085 0.000 1.190 347 D HN 0.226 nan 8.370 nan 0.000 0.459 348 L N 1.176 122.419 121.223 0.033 0.000 2.529 348 L HA 0.289 4.630 4.340 0.001 0.000 0.287 348 L C 1.511 178.395 176.870 0.024 0.000 1.241 348 L CA 0.666 55.490 54.840 -0.026 0.000 0.857 348 L CB -0.019 41.961 42.059 -0.132 0.000 1.113 348 L HN 0.670 nan 8.230 nan 0.000 0.504 349 G N 2.325 111.110 108.800 -0.025 0.000 2.332 349 G HA2 0.060 4.020 3.960 0.001 0.000 0.265 349 G HA3 0.060 4.020 3.960 0.001 0.000 0.265 349 G C -1.576 172.980 174.900 -0.574 0.000 1.329 349 G CA -0.654 44.388 45.100 -0.096 0.000 0.949 349 G HN 0.487 nan 8.290 nan 0.000 0.476 350 M N 1.276 120.382 119.600 -0.823 0.000 2.300 350 M HA 0.620 5.100 4.480 0.001 0.000 0.348 350 M C -1.077 174.811 176.300 -0.686 0.000 1.151 350 M CA -0.770 54.012 55.300 -0.864 0.000 1.046 350 M CB 1.131 33.147 32.600 -0.973 0.000 1.647 350 M HN 0.616 nan 8.290 nan 0.000 0.451 351 H N 3.782 122.776 119.070 -0.127 0.000 2.860 351 H HA 0.353 4.909 4.556 0.001 0.000 0.312 351 H C -0.925 174.457 175.328 0.090 0.000 0.995 351 H CA -0.832 55.212 56.048 -0.007 0.000 1.311 351 H CB 0.617 30.381 29.762 0.004 0.000 1.478 351 H HN 0.668 nan 8.280 nan 0.000 0.508 352 N N 1.055 119.869 118.700 0.191 0.000 2.371 352 N HA 0.063 4.803 4.740 0.001 0.000 0.243 352 N C 0.210 175.862 175.510 0.237 0.000 1.287 352 N CA 0.103 53.279 53.050 0.210 0.000 0.911 352 N CB 1.157 39.725 38.487 0.136 0.000 1.142 352 N HN 0.482 nan 8.380 nan 0.000 0.451 353 S N -0.422 115.401 115.700 0.204 0.000 2.575 353 S HA 0.335 4.806 4.470 0.001 0.000 0.278 353 S C 0.357 174.942 174.600 -0.025 0.000 1.139 353 S CA -0.726 57.511 58.200 0.060 0.000 0.954 353 S CB 1.027 64.216 63.200 -0.018 0.000 1.054 353 S HN 0.410 nan 8.310 nan 0.000 0.483 354 K N 2.687 123.034 120.400 -0.087 0.000 2.155 354 K HA 0.063 4.383 4.320 0.001 0.000 0.203 354 K C 1.797 178.303 176.600 -0.157 0.000 1.052 354 K CA 1.180 57.414 56.287 -0.088 0.000 0.948 354 K CB -0.177 32.276 32.500 -0.078 0.000 0.728 354 K HN 0.501 nan 8.250 nan 0.000 0.448 355 V N 0.512 120.234 119.914 -0.320 0.000 2.392 355 V HA -0.213 3.907 4.120 0.001 0.000 0.249 355 V C 1.450 177.355 176.094 -0.314 0.000 1.059 355 V CA 1.649 63.692 62.300 -0.429 0.000 1.051 355 V CB -0.450 30.933 31.823 -0.732 0.000 0.658 355 V HN 0.190 nan 8.190 nan 0.000 0.455 356 F N -0.182 119.715 119.950 -0.088 0.000 2.776 356 F HA 0.295 4.824 4.527 0.003 0.000 0.300 356 F C 1.171 176.937 175.800 -0.057 0.000 1.116 356 F CA -0.729 57.219 58.000 -0.086 0.000 1.375 356 F CB -0.403 38.521 39.000 -0.126 0.000 1.109 356 F HN 0.011 nan 8.300 nan 0.000 0.585 357 K N 1.264 121.715 120.400 0.084 0.000 2.416 357 K HA 0.369 4.689 4.320 0.001 0.000 0.283 357 K C 0.834 177.443 176.600 0.016 0.000 1.037 357 K CA 0.029 56.344 56.287 0.047 0.000 0.995 357 K CB 0.336 32.848 32.500 0.020 0.000 0.938 357 K HN 0.247 nan 8.250 nan 0.000 0.475 358 G N 3.023 111.824 108.800 0.001 0.000 2.543 358 G HA2 0.211 4.172 3.960 0.001 0.000 0.267 358 G HA3 0.211 4.172 3.960 0.001 0.000 0.267 358 G C -0.944 173.937 174.900 -0.033 0.000 1.406 358 G CA -0.476 44.608 45.100 -0.026 0.000 1.048 358 G HN 0.674 nan 8.290 nan 0.000 0.548 359 E N 0.477 120.647 120.200 -0.050 0.000 2.171 359 E HA 0.295 4.645 4.350 0.001 0.000 0.271 359 E C -2.479 174.085 176.600 -0.060 0.000 0.916 359 E CA -1.605 54.766 56.400 -0.048 0.000 0.774 359 E CB 2.346 32.015 29.700 -0.051 0.000 1.128 359 E HN 0.116 nan 8.360 nan 0.000 0.403 360 P HA 0.044 nan 4.420 nan 0.000 0.269 360 P C -0.466 176.798 177.300 -0.060 0.000 1.209 360 P CA 0.436 63.510 63.100 -0.044 0.000 0.776 360 P CB 0.616 32.304 31.700 -0.020 0.000 0.876 361 I N 0.000 120.525 120.570 -0.076 0.000 2.984 361 I HA 0.000 4.171 4.170 0.001 0.000 0.288 361 I CA 0.000 61.256 61.300 -0.074 0.000 1.566 361 I CB 0.000 37.894 38.000 -0.177 0.000 1.214 361 I HN 0.000 nan 8.210 nan 0.000 0.494