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 1him_1_L DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFSFS SYGMSWVRQT PDKRLEWVAT DATA SEQUENCE INGGGYTYYP DSVKGRFTIS RDNAKNTLYL QLKSEDSAMY YcARRERYDF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVXXX XXXXGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.552 176.600 -0.080 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 V N 4.175 123.968 119.914 -0.202 0.000 2.732 2 V HA 0.461 4.607 4.120 0.042 0.000 0.297 2 V C -0.046 175.984 176.094 -0.107 0.000 1.060 2 V CA -0.061 62.092 62.300 -0.245 0.000 1.038 2 V CB 1.576 32.855 31.823 -0.907 0.000 1.003 2 V HN 0.690 nan 8.190 nan 0.000 0.481 3 Q N 3.956 123.756 119.800 -0.002 0.000 2.295 3 Q HA 0.514 4.880 4.340 0.042 0.000 0.259 3 Q C -1.997 174.027 176.000 0.040 0.000 0.966 3 Q CA -0.535 55.277 55.803 0.015 0.000 0.763 3 Q CB 1.565 30.305 28.738 0.003 0.000 1.283 3 Q HN 0.726 nan 8.270 nan 0.000 0.445 4 L N 3.788 125.042 121.223 0.052 0.000 2.298 4 L HA 0.636 5.001 4.340 0.042 0.000 0.284 4 L C -0.811 176.093 176.870 0.057 0.000 1.013 4 L CA -0.918 53.952 54.840 0.050 0.000 0.824 4 L CB 1.819 43.908 42.059 0.050 0.000 1.221 4 L HN 0.313 nan 8.230 nan 0.000 0.418 5 V N 2.791 122.727 119.914 0.038 0.000 2.409 5 V HA 0.295 4.440 4.120 0.042 0.000 0.290 5 V C -0.143 175.992 176.094 0.067 0.000 1.017 5 V CA -0.642 61.692 62.300 0.057 0.000 0.841 5 V CB 1.852 33.695 31.823 0.034 0.000 1.003 5 V HN 0.676 nan 8.190 nan 0.000 0.426 6 E N 2.205 122.474 120.200 0.115 0.000 2.345 6 E HA 0.744 5.119 4.350 0.042 0.000 0.259 6 E C -0.175 176.508 176.600 0.139 0.000 1.117 6 E CA -0.018 56.486 56.400 0.173 0.000 0.913 6 E CB 1.245 31.098 29.700 0.255 0.000 1.057 6 E HN 0.701 nan 8.360 nan 0.000 0.432 7 S N -0.971 114.819 115.700 0.149 0.000 2.752 7 S HA 0.685 5.181 4.470 0.042 0.000 0.284 7 S C 0.496 175.138 174.600 0.070 0.000 1.189 7 S CA -0.420 57.836 58.200 0.093 0.000 0.835 7 S CB 1.597 64.844 63.200 0.077 0.000 1.192 7 S HN 0.772 nan 8.310 nan 0.000 0.506 8 G N 0.140 108.958 108.800 0.031 0.000 2.284 8 G HA2 -0.149 3.836 3.960 0.042 0.000 0.230 8 G HA3 -0.149 3.836 3.960 0.042 0.000 0.230 8 G C 0.496 175.369 174.900 -0.045 0.000 1.021 8 G CA 0.014 45.108 45.100 -0.009 0.000 0.619 8 G HN 1.330 nan 8.290 nan 0.000 0.510 9 G N 0.429 109.205 108.800 -0.040 0.000 2.313 9 G HA2 0.457 4.443 3.960 0.042 0.000 0.250 9 G HA3 0.457 4.443 3.960 0.042 0.000 0.250 9 G C -0.402 174.479 174.900 -0.031 0.000 1.281 9 G CA 1.003 46.070 45.100 -0.055 0.000 0.917 9 G HN 0.403 nan 8.290 nan 0.000 0.501 10 D N 0.529 120.906 120.400 -0.038 0.000 2.812 10 D HA 0.338 5.003 4.640 0.042 0.000 0.318 10 D C -0.908 175.393 176.300 0.002 0.000 1.234 10 D CA -0.647 53.344 54.000 -0.016 0.000 0.989 10 D CB 2.082 42.871 40.800 -0.018 0.000 1.442 10 D HN 0.234 nan 8.370 nan 0.000 0.537 11 L N 1.452 122.689 121.223 0.024 0.000 2.276 11 L HA 0.520 4.885 4.340 0.042 0.000 0.286 11 L C -0.830 176.069 176.870 0.048 0.000 1.061 11 L CA -0.207 54.673 54.840 0.066 0.000 0.807 11 L CB 1.005 43.123 42.059 0.097 0.000 1.177 11 L HN 0.110 nan 8.230 nan 0.000 0.429 12 V N 6.124 126.065 119.914 0.045 0.000 2.686 12 V HA 0.411 4.556 4.120 0.042 0.000 0.306 12 V C -0.628 175.479 176.094 0.022 0.000 1.065 12 V CA -0.920 61.389 62.300 0.014 0.000 0.894 12 V CB 1.973 33.779 31.823 -0.027 0.000 1.004 12 V HN 0.859 nan 8.190 nan 0.000 0.424 13 K N 6.366 126.773 120.400 0.011 0.000 2.414 13 K HA 0.288 4.634 4.320 0.042 0.000 0.272 13 K C -2.706 173.895 176.600 0.001 0.000 0.993 13 K CA -1.109 55.180 56.287 0.004 0.000 0.964 13 K CB 0.429 32.926 32.500 -0.006 0.000 0.925 13 K HN 0.385 nan 8.250 nan 0.000 0.487 14 P HA 0.022 nan 4.420 nan 0.000 0.261 14 P C 0.449 177.749 177.300 -0.001 0.000 1.203 14 P CA 0.802 63.904 63.100 0.003 0.000 0.767 14 P CB 0.520 32.217 31.700 -0.005 0.000 0.785 15 G N 2.538 111.340 108.800 0.004 0.000 3.151 15 G HA2 -0.114 3.871 3.960 0.042 0.000 0.197 15 G HA3 -0.114 3.871 3.960 0.042 0.000 0.197 15 G C 0.682 175.579 174.900 -0.005 0.000 1.682 15 G CA -0.156 44.943 45.100 -0.001 0.000 1.205 15 G HN 0.785 nan 8.290 nan 0.000 0.510 16 G N 0.841 109.634 108.800 -0.012 0.000 2.939 16 G HA2 0.457 4.442 3.960 0.042 0.000 0.257 16 G HA3 0.457 4.442 3.960 0.042 0.000 0.257 16 G C 0.577 175.455 174.900 -0.037 0.000 1.259 16 G CA 1.479 46.565 45.100 -0.023 0.000 0.928 16 G HN 1.800 nan 8.290 nan 0.000 0.615 17 S N -1.451 114.217 115.700 -0.052 0.000 2.664 17 S HA 0.781 5.277 4.470 0.042 0.000 0.304 17 S C -0.869 173.663 174.600 -0.113 0.000 1.099 17 S CA -0.852 57.300 58.200 -0.080 0.000 1.003 17 S CB 2.177 65.337 63.200 -0.067 0.000 1.092 17 S HN 0.886 nan 8.310 nan 0.000 0.525 18 L N 0.386 121.504 121.223 -0.174 0.000 2.556 18 L HA 0.625 4.990 4.340 0.042 0.000 0.257 18 L C -1.441 175.285 176.870 -0.240 0.000 0.955 18 L CA -0.345 54.379 54.840 -0.193 0.000 0.850 18 L CB 2.194 44.115 42.059 -0.231 0.000 1.398 18 L HN 0.935 nan 8.230 nan 0.000 0.412 19 K N 4.399 124.692 120.400 -0.178 0.000 2.463 19 K HA 0.671 5.017 4.320 0.042 0.000 0.255 19 K C -1.803 174.727 176.600 -0.115 0.000 0.942 19 K CA -0.573 55.621 56.287 -0.154 0.000 0.814 19 K CB 1.136 33.589 32.500 -0.077 0.000 1.122 19 K HN 0.670 nan 8.250 nan 0.000 0.425 20 L N 2.807 123.927 121.223 -0.172 0.000 2.295 20 L HA 0.421 4.786 4.340 0.042 0.000 0.285 20 L C -0.044 176.938 176.870 0.187 0.000 1.035 20 L CA -0.781 54.018 54.840 -0.069 0.000 0.806 20 L CB 1.763 43.672 42.059 -0.250 0.000 1.214 20 L HN 0.581 nan 8.230 nan 0.000 0.426 21 S N 0.785 116.627 115.700 0.237 0.000 2.690 21 S HA 0.533 5.028 4.470 0.042 0.000 0.291 21 S C -0.555 174.182 174.600 0.229 0.000 1.138 21 S CA -0.736 57.601 58.200 0.228 0.000 1.013 21 S CB 1.983 65.288 63.200 0.175 0.000 1.053 21 S HN 0.764 nan 8.310 nan 0.000 0.539 22 c N 2.029 120.671 118.600 0.070 0.000 2.660 22 c HA 0.736 5.332 4.570 0.042 0.000 0.336 22 c C 0.066 174.099 174.090 -0.096 0.000 1.058 22 c CA -0.625 55.700 56.329 -0.006 0.000 1.368 22 c CB -1.211 41.200 42.510 -0.165 0.000 1.884 22 c HN 1.001 nan 8.230 nan 0.000 0.454 23 A N 4.399 127.171 122.820 -0.080 0.000 2.409 23 A HA 0.743 5.089 4.320 0.042 0.000 0.267 23 A C 0.390 177.885 177.584 -0.147 0.000 1.127 23 A CA 0.406 52.358 52.037 -0.142 0.000 0.795 23 A CB 0.359 19.304 19.000 -0.091 0.000 1.061 23 A HN 2.008 nan 8.150 nan 0.000 0.502 24 A N 2.689 125.339 122.820 -0.283 0.000 2.343 24 A HA 0.788 5.133 4.320 0.042 0.000 0.316 24 A C 0.119 177.535 177.584 -0.279 0.000 1.104 24 A CA 0.066 51.992 52.037 -0.184 0.000 0.768 24 A CB 1.037 19.982 19.000 -0.091 0.000 1.213 24 A HN 1.872 nan 8.150 nan 0.000 0.456 25 S N 0.565 116.193 115.700 -0.120 0.000 2.599 25 S HA 0.799 5.295 4.470 0.042 0.000 0.287 25 S C 0.466 175.050 174.600 -0.026 0.000 1.105 25 S CA -0.029 58.084 58.200 -0.144 0.000 0.899 25 S CB 1.471 64.610 63.200 -0.102 0.000 1.100 25 S HN 2.602 nan 8.310 nan 0.000 0.482 26 G N 0.244 109.013 108.800 -0.051 0.000 2.131 26 G HA2 -0.024 3.961 3.960 0.042 0.000 0.223 26 G HA3 -0.024 3.961 3.960 0.042 0.000 0.223 26 G C -0.336 174.644 174.900 0.133 0.000 0.990 26 G CA 0.297 45.412 45.100 0.025 0.000 0.671 26 G HN 1.909 nan 8.290 nan 0.000 0.521 27 F N -1.957 117.963 119.950 -0.050 0.000 2.713 27 F HA 0.810 5.362 4.527 0.042 0.000 0.311 27 F C -0.190 175.686 175.800 0.126 0.000 1.141 27 F CA -1.459 56.546 58.000 0.008 0.000 0.939 27 F CB 0.981 39.919 39.000 -0.103 0.000 1.325 27 F HN 0.134 nan 8.300 nan 0.000 0.453 28 S N 2.430 118.265 115.700 0.225 0.000 2.429 28 S HA 0.140 4.635 4.470 0.042 0.000 0.292 28 S C 0.819 175.544 174.600 0.208 0.000 1.183 28 S CA -0.391 57.898 58.200 0.148 0.000 1.088 28 S CB -0.659 62.660 63.200 0.199 0.000 1.018 28 S HN 0.614 nan 8.310 nan 0.000 0.511 29 F N 4.815 124.567 119.950 -0.331 0.000 2.043 29 F HA -0.171 4.381 4.527 0.042 0.000 0.297 29 F C 2.423 178.250 175.800 0.046 0.000 1.121 29 F CA 2.366 60.157 58.000 -0.350 0.000 1.199 29 F CB -1.049 37.739 39.000 -0.353 0.000 0.968 29 F HN 0.637 nan 8.300 nan 0.000 0.478 30 S N -0.515 115.235 115.700 0.084 0.000 2.461 30 S HA -0.214 4.281 4.470 0.042 0.000 0.246 30 S C 1.942 176.509 174.600 -0.054 0.000 1.007 30 S CA 1.350 59.529 58.200 -0.035 0.000 0.976 30 S CB -0.731 62.487 63.200 0.030 0.000 0.763 30 S HN 0.444 nan 8.310 nan 0.000 0.508 31 S N -0.466 115.229 115.700 -0.008 0.000 2.501 31 S HA 0.227 4.722 4.470 0.042 0.000 0.220 31 S C -0.087 174.202 174.600 -0.519 0.000 0.997 31 S CA 0.107 58.170 58.200 -0.228 0.000 0.919 31 S CB -0.020 63.043 63.200 -0.228 0.000 0.778 31 S HN 0.532 nan 8.310 nan 0.000 0.523 32 Y N 0.868 121.223 120.300 0.091 0.000 2.485 32 Y HA 0.650 5.226 4.550 0.043 0.000 0.345 32 Y C 0.819 176.698 175.900 -0.036 0.000 0.998 32 Y CA -1.182 56.956 58.100 0.063 0.000 1.059 32 Y CB 0.888 39.479 38.460 0.217 0.000 1.234 32 Y HN 0.056 nan 8.280 nan 0.000 0.461 33 G N 2.283 111.131 108.800 0.080 0.000 2.537 33 G HA2 0.560 4.546 3.960 0.042 0.000 0.273 33 G HA3 0.560 4.546 3.960 0.042 0.000 0.273 33 G C -0.672 174.272 174.900 0.073 0.000 1.189 33 G CA -0.648 44.471 45.100 0.032 0.000 0.881 33 G HN 0.336 nan 8.290 nan 0.000 0.535 34 M N -0.220 119.408 119.600 0.046 0.000 2.716 34 M HA 0.597 5.103 4.480 0.042 0.000 0.307 34 M C -0.245 176.075 176.300 0.032 0.000 1.223 34 M CA -0.785 54.530 55.300 0.025 0.000 0.871 34 M CB 1.733 34.325 32.600 -0.015 0.000 1.739 34 M HN 0.458 nan 8.290 nan 0.000 0.475 35 S N -0.444 115.231 115.700 -0.042 0.000 2.661 35 S HA 0.753 5.248 4.470 0.042 0.000 0.285 35 S C -1.980 172.478 174.600 -0.236 0.000 1.138 35 S CA -0.687 57.536 58.200 0.039 0.000 0.855 35 S CB 1.796 65.162 63.200 0.276 0.000 1.136 35 S HN 0.635 nan 8.310 nan 0.000 0.484 36 W N 1.058 122.387 121.300 0.049 0.000 2.647 36 W HA 0.658 5.341 4.660 0.039 0.000 0.328 36 W C -1.019 175.507 176.519 0.011 0.000 1.018 36 W CA -0.542 56.834 57.345 0.051 0.000 1.245 36 W CB 1.269 30.808 29.460 0.132 0.000 1.356 36 W HN 0.343 nan 8.180 nan 0.000 0.443 37 V N 3.612 123.657 119.914 0.218 0.000 2.881 37 V HA 0.628 4.773 4.120 0.042 0.000 0.316 37 V C -0.207 176.019 176.094 0.220 0.000 1.070 37 V CA -1.291 61.118 62.300 0.181 0.000 0.976 37 V CB 2.007 33.872 31.823 0.070 0.000 1.038 37 V HN 0.496 nan 8.190 nan 0.000 0.446 38 R N 2.136 122.698 120.500 0.103 0.000 2.686 38 R HA 0.564 4.930 4.340 0.042 0.000 0.283 38 R C -1.354 174.931 176.300 -0.026 0.000 0.978 38 R CA -0.580 55.418 56.100 -0.170 0.000 0.897 38 R CB 2.125 32.225 30.300 -0.333 0.000 1.192 38 R HN 0.854 nan 8.270 nan 0.000 0.457 39 Q N 2.362 122.121 119.800 -0.069 0.000 2.310 39 Q HA 0.248 4.614 4.340 0.042 0.000 0.270 39 Q C -0.864 175.121 176.000 -0.024 0.000 1.025 39 Q CA -0.650 55.172 55.803 0.032 0.000 0.772 39 Q CB 1.881 30.706 28.738 0.145 0.000 1.253 39 Q HN 0.800 nan 8.270 nan 0.000 0.450 40 T N 0.821 115.378 114.554 0.006 0.000 2.860 40 T HA 0.277 4.652 4.350 0.042 0.000 0.299 40 T C -1.848 172.873 174.700 0.035 0.000 1.045 40 T CA -1.262 60.848 62.100 0.017 0.000 1.071 40 T CB 0.721 69.608 68.868 0.032 0.000 0.985 40 T HN 0.461 nan 8.240 nan 0.000 0.537 41 P HA -0.013 nan 4.420 nan 0.000 0.223 41 P C 0.392 177.724 177.300 0.053 0.000 1.144 41 P CA 0.786 63.919 63.100 0.055 0.000 0.783 41 P CB -0.020 31.723 31.700 0.072 0.000 0.771 42 D N -0.731 119.698 120.400 0.048 0.000 2.325 42 D HA 0.059 4.724 4.640 0.042 0.000 0.234 42 D C 0.027 176.352 176.300 0.043 0.000 1.122 42 D CA 0.100 54.127 54.000 0.045 0.000 0.850 42 D CB -0.533 40.293 40.800 0.042 0.000 0.921 42 D HN 0.063 nan 8.370 nan 0.000 0.513 43 K N 0.400 120.826 120.400 0.044 0.000 3.244 43 K HA -0.234 4.112 4.320 0.042 0.000 0.270 43 K C 0.004 176.631 176.600 0.045 0.000 1.016 43 K CA 0.301 56.614 56.287 0.043 0.000 0.754 43 K CB -0.984 31.538 32.500 0.036 0.000 1.326 43 K HN 0.211 nan 8.250 nan 0.000 0.465 44 R N 1.414 121.946 120.500 0.052 0.000 2.561 44 R HA 0.425 4.791 4.340 0.042 0.000 0.297 44 R C -0.874 175.471 176.300 0.076 0.000 0.969 44 R CA -0.756 55.380 56.100 0.060 0.000 0.879 44 R CB 1.042 31.374 30.300 0.055 0.000 1.178 44 R HN 0.138 nan 8.270 nan 0.000 0.445 45 L N 3.575 124.855 121.223 0.096 0.000 2.334 45 L HA 0.443 4.808 4.340 0.042 0.000 0.277 45 L C -0.135 176.828 176.870 0.156 0.000 1.075 45 L CA -0.338 54.585 54.840 0.139 0.000 0.804 45 L CB 1.529 43.684 42.059 0.160 0.000 1.174 45 L HN 0.616 nan 8.230 nan 0.000 0.438 46 E N 2.133 122.436 120.200 0.172 0.000 2.274 46 E HA 0.102 4.477 4.350 0.042 0.000 0.269 46 E C -1.634 175.115 176.600 0.248 0.000 0.891 46 E CA -0.763 55.749 56.400 0.186 0.000 0.784 46 E CB 2.038 31.807 29.700 0.115 0.000 1.225 46 E HN 0.421 nan 8.360 nan 0.000 0.412 47 W N 4.013 125.402 121.300 0.149 0.000 2.210 47 W HA 0.126 4.810 4.660 0.041 0.000 0.330 47 W C -0.197 176.435 176.519 0.188 0.000 1.334 47 W CA 0.289 57.737 57.345 0.172 0.000 1.227 47 W CB 0.723 30.300 29.460 0.195 0.000 1.178 47 W HN 0.365 nan 8.180 nan 0.000 0.560 48 V N 4.331 123.933 119.914 -0.521 0.000 3.250 48 V HA 0.503 4.648 4.120 0.042 0.000 0.240 48 V C 0.423 176.132 176.094 -0.642 0.000 1.275 48 V CA 0.698 62.764 62.300 -0.389 0.000 1.206 48 V CB -0.150 31.721 31.823 0.081 0.000 0.976 48 V HN 0.774 nan 8.190 nan 0.000 0.467 49 A N -0.858 121.589 122.820 -0.622 0.000 2.590 49 A HA 0.658 5.004 4.320 0.042 0.000 0.296 49 A C -0.683 177.055 177.584 0.257 0.000 1.050 49 A CA -0.242 51.619 52.037 -0.293 0.000 0.697 49 A CB 1.240 20.213 19.000 -0.045 0.000 1.277 49 A HN 0.024 nan 8.150 nan 0.000 0.411 50 T N 1.593 116.425 114.554 0.464 0.000 2.912 50 T HA 0.786 5.161 4.350 0.042 0.000 0.288 50 T C 0.095 174.990 174.700 0.324 0.000 1.030 50 T CA -0.193 62.184 62.100 0.461 0.000 1.020 50 T CB 1.492 70.624 68.868 0.440 0.000 1.056 50 T HN 0.775 nan 8.240 nan 0.000 0.480 51 I N 0.600 121.315 120.570 0.241 0.000 3.939 51 I HA 0.362 4.557 4.170 0.042 0.000 0.268 51 I C 0.202 176.420 176.117 0.169 0.000 1.087 51 I CA -0.874 60.556 61.300 0.218 0.000 1.350 51 I CB 1.619 39.709 38.000 0.151 0.000 1.285 51 I HN 0.703 nan 8.210 nan 0.000 0.417 52 N N 0.356 119.042 118.700 -0.025 0.000 2.388 52 N HA 0.069 4.835 4.740 0.042 0.000 0.176 52 N C 1.016 176.479 175.510 -0.079 0.000 1.062 52 N CA 0.975 53.971 53.050 -0.089 0.000 0.895 52 N CB 0.589 38.998 38.487 -0.131 0.000 1.018 52 N HN 0.645 nan 8.380 nan 0.000 0.456 53 G N -0.835 107.962 108.800 -0.005 0.000 2.833 53 G HA2 0.400 4.385 3.960 0.042 0.000 0.210 53 G HA3 0.400 4.385 3.960 0.042 0.000 0.210 53 G C 1.030 175.953 174.900 0.039 0.000 1.139 53 G CA 0.489 45.600 45.100 0.019 0.000 0.771 53 G HN 0.619 nan 8.290 nan 0.000 0.535 54 G N -0.311 108.528 108.800 0.065 0.000 2.399 54 G HA2 -0.192 3.794 3.960 0.042 0.000 0.216 54 G HA3 -0.192 3.794 3.960 0.042 0.000 0.216 54 G C 1.581 176.533 174.900 0.086 0.000 1.096 54 G CA 0.612 45.758 45.100 0.077 0.000 0.650 54 G HN 1.124 nan 8.290 nan 0.000 0.512 55 G N -0.071 108.768 108.800 0.063 0.000 2.516 55 G HA2 0.167 4.152 3.960 0.042 0.000 0.221 55 G HA3 0.167 4.152 3.960 0.042 0.000 0.221 55 G C 0.530 175.394 174.900 -0.060 0.000 1.107 55 G CA 1.442 46.522 45.100 -0.034 0.000 0.747 55 G HN 0.629 nan 8.290 nan 0.000 0.567 56 Y N 0.161 120.454 120.300 -0.011 0.000 2.364 56 Y HA 0.551 5.127 4.550 0.042 0.000 0.340 56 Y C 0.472 176.246 175.900 -0.209 0.000 0.975 56 Y CA -1.328 56.700 58.100 -0.120 0.000 1.089 56 Y CB 1.803 40.242 38.460 -0.035 0.000 1.192 56 Y HN 0.002 nan 8.280 nan 0.000 0.454 57 T N -0.015 114.394 114.554 -0.242 0.000 2.907 57 T HA 0.797 5.172 4.350 0.042 0.000 0.292 57 T C -1.611 172.800 174.700 -0.480 0.000 1.043 57 T CA -0.769 61.199 62.100 -0.219 0.000 1.003 57 T CB 1.236 70.088 68.868 -0.028 0.000 1.084 57 T HN 0.395 nan 8.240 nan 0.000 0.483 58 Y N 0.422 120.678 120.300 -0.074 0.000 2.433 58 Y HA 0.656 5.231 4.550 0.042 0.000 0.337 58 Y C -1.111 174.753 175.900 -0.060 0.000 1.026 58 Y CA -1.060 57.115 58.100 0.126 0.000 1.037 58 Y CB 1.850 40.488 38.460 0.297 0.000 1.245 58 Y HN 0.745 nan 8.280 nan 0.000 0.443 59 Y N 2.507 122.994 120.300 0.312 0.000 2.581 59 Y HA 0.644 5.219 4.550 0.041 0.000 0.345 59 Y C -2.486 173.445 175.900 0.053 0.000 1.036 59 Y CA -2.348 55.755 58.100 0.005 0.000 1.042 59 Y CB 2.194 40.643 38.460 -0.018 0.000 1.289 59 Y HN 0.330 nan 8.280 nan 0.000 0.471 60 P HA 0.145 nan 4.420 nan 0.000 0.282 60 P C -0.256 177.089 177.300 0.075 0.000 1.259 60 P CA -0.281 62.907 63.100 0.148 0.000 0.826 60 P CB 1.365 33.122 31.700 0.095 0.000 1.064 61 D N 0.329 120.778 120.400 0.081 0.000 2.357 61 D HA -0.084 4.582 4.640 0.042 0.000 0.216 61 D C 0.926 177.211 176.300 -0.025 0.000 0.973 61 D CA 1.339 55.358 54.000 0.032 0.000 0.912 61 D CB 0.061 40.887 40.800 0.043 0.000 0.900 61 D HN 0.344 nan 8.370 nan 0.000 0.501 62 S N -0.812 114.859 115.700 -0.048 0.000 2.556 62 S HA 0.107 4.602 4.470 0.042 0.000 0.216 62 S C 1.642 176.104 174.600 -0.229 0.000 0.970 62 S CA -0.295 57.843 58.200 -0.103 0.000 0.912 62 S CB 1.327 64.487 63.200 -0.068 0.000 0.790 62 S HN 0.055 nan 8.310 nan 0.000 0.504 63 V N 0.828 120.581 119.914 -0.269 0.000 3.480 63 V HA 0.122 4.267 4.120 0.042 0.000 0.263 63 V C 0.127 175.960 176.094 -0.435 0.000 1.442 63 V CA -0.051 61.947 62.300 -0.505 0.000 1.053 63 V CB 0.246 31.832 31.823 -0.394 0.000 0.846 63 V HN 0.350 nan 8.190 nan 0.000 0.440 64 K N 1.425 121.641 120.400 -0.308 0.000 2.451 64 K HA 0.411 4.757 4.320 0.042 0.000 0.280 64 K C 1.205 177.654 176.600 -0.252 0.000 1.020 64 K CA 0.843 56.922 56.287 -0.347 0.000 1.008 64 K CB 0.419 32.809 32.500 -0.182 0.000 0.917 64 K HN 0.357 nan 8.250 nan 0.000 0.478 65 G N 3.218 111.857 108.800 -0.269 0.000 2.358 65 G HA2 -0.341 3.644 3.960 0.042 0.000 0.224 65 G HA3 -0.341 3.644 3.960 0.042 0.000 0.224 65 G C 1.138 175.961 174.900 -0.128 0.000 1.073 65 G CA 0.215 45.218 45.100 -0.162 0.000 0.635 65 G HN 0.620 nan 8.290 nan 0.000 0.509 66 R N -0.683 119.725 120.500 -0.153 0.000 2.175 66 R HA 0.435 4.801 4.340 0.042 0.000 0.202 66 R C 0.348 176.778 176.300 0.217 0.000 1.018 66 R CA 0.640 56.732 56.100 -0.014 0.000 1.029 66 R CB 0.159 30.413 30.300 -0.077 0.000 0.959 66 R HN 0.294 nan 8.270 nan 0.000 0.480 67 F N -0.302 119.540 119.950 -0.181 0.000 2.579 67 F HA 0.485 5.036 4.527 0.040 0.000 0.324 67 F C -0.024 175.712 175.800 -0.107 0.000 1.058 67 F CA -1.747 56.180 58.000 -0.122 0.000 0.944 67 F CB 1.887 40.855 39.000 -0.054 0.000 1.245 67 F HN -0.351 nan 8.300 nan 0.000 0.477 68 T N 3.081 117.780 114.554 0.242 0.000 2.965 68 T HA 0.398 4.773 4.350 0.042 0.000 0.306 68 T C -0.366 174.534 174.700 0.334 0.000 0.991 68 T CA -0.321 61.965 62.100 0.311 0.000 1.001 68 T CB 1.161 70.126 68.868 0.161 0.000 0.984 68 T HN 0.517 nan 8.240 nan 0.000 0.446 69 I N 2.856 123.690 120.570 0.441 0.000 2.575 69 I HA 0.538 4.733 4.170 0.042 0.000 0.285 69 I C 0.028 176.345 176.117 0.332 0.000 1.085 69 I CA 0.591 62.124 61.300 0.389 0.000 1.403 69 I CB 0.634 38.829 38.000 0.325 0.000 1.409 69 I HN 0.534 nan 8.210 nan 0.000 0.557 70 S N 6.548 122.475 115.700 0.379 0.000 2.556 70 S HA 0.672 5.167 4.470 0.042 0.000 0.271 70 S C -1.163 173.675 174.600 0.398 0.000 1.135 70 S CA -0.863 57.554 58.200 0.361 0.000 0.858 70 S CB 1.285 64.710 63.200 0.375 0.000 1.114 70 S HN 0.787 nan 8.310 nan 0.000 0.468 71 R N 1.453 122.148 120.500 0.325 0.000 2.836 71 R HA 0.645 5.011 4.340 0.042 0.000 0.269 71 R C -2.070 174.426 176.300 0.326 0.000 1.010 71 R CA -0.874 55.389 56.100 0.271 0.000 0.930 71 R CB 1.366 31.747 30.300 0.135 0.000 1.218 71 R HN 0.498 nan 8.270 nan 0.000 0.473 72 D N 0.776 121.382 120.400 0.343 0.000 2.420 72 D HA 0.223 4.888 4.640 0.042 0.000 0.255 72 D C -0.364 176.118 176.300 0.303 0.000 1.185 72 D CA -0.538 53.644 54.000 0.303 0.000 0.904 72 D CB 1.057 42.056 40.800 0.332 0.000 1.102 72 D HN 0.485 nan 8.370 nan 0.000 0.534 73 N N 1.944 120.802 118.700 0.263 0.000 2.381 73 N HA -0.080 4.685 4.740 0.042 0.000 0.182 73 N C 1.607 177.241 175.510 0.206 0.000 1.025 73 N CA 0.969 54.213 53.050 0.323 0.000 0.888 73 N CB 0.051 38.637 38.487 0.165 0.000 0.965 73 N HN 0.521 nan 8.380 nan 0.000 0.438 74 A N 0.526 123.427 122.820 0.134 0.000 2.015 74 A HA -0.039 4.307 4.320 0.042 0.000 0.219 74 A C 1.821 179.435 177.584 0.050 0.000 1.163 74 A CA 1.181 53.266 52.037 0.079 0.000 0.646 74 A CB -0.033 19.008 19.000 0.068 0.000 0.806 74 A HN 0.168 nan 8.150 nan 0.000 0.448 75 K N -1.279 119.157 120.400 0.061 0.000 2.373 75 K HA 0.130 4.476 4.320 0.042 0.000 0.202 75 K C -0.408 176.130 176.600 -0.103 0.000 1.025 75 K CA -0.016 56.276 56.287 0.009 0.000 1.115 75 K CB 0.229 32.771 32.500 0.070 0.000 0.858 75 K HN 0.431 nan 8.250 nan 0.000 0.525 76 N N 1.822 120.421 118.700 -0.169 0.000 2.725 76 N HA -0.143 4.623 4.740 0.042 0.000 0.251 76 N C -1.504 173.528 175.510 -0.797 0.000 1.031 76 N CA 1.382 54.013 53.050 -0.699 0.000 0.720 76 N CB -0.881 37.230 38.487 -0.627 0.000 0.930 76 N HN 0.320 nan 8.380 nan 0.000 0.543 77 T N -2.429 111.945 114.554 -0.301 0.000 2.916 77 T HA 0.581 4.956 4.350 0.042 0.000 0.298 77 T C -0.004 174.597 174.700 -0.164 0.000 1.031 77 T CA -0.947 60.998 62.100 -0.257 0.000 0.993 77 T CB 2.169 70.870 68.868 -0.278 0.000 1.045 77 T HN 0.086 nan 8.240 nan 0.000 0.454 78 L N 2.026 123.157 121.223 -0.153 0.000 2.416 78 L HA 0.657 5.023 4.340 0.042 0.000 0.262 78 L C -1.073 175.594 176.870 -0.338 0.000 1.093 78 L CA -0.941 53.833 54.840 -0.110 0.000 0.801 78 L CB 1.174 43.197 42.059 -0.060 0.000 1.191 78 L HN 0.756 nan 8.230 nan 0.000 0.459 79 Y N 1.279 121.862 120.300 0.472 0.000 2.588 79 Y HA 0.566 5.142 4.550 0.042 0.000 0.343 79 Y C -0.860 175.281 175.900 0.403 0.000 1.065 79 Y CA -0.845 57.492 58.100 0.394 0.000 1.038 79 Y CB 1.925 40.504 38.460 0.199 0.000 1.297 79 Y HN 0.264 nan 8.280 nan 0.000 0.467 80 L N 2.359 123.688 121.223 0.177 0.000 2.528 80 L HA 0.504 4.870 4.340 0.042 0.000 0.267 80 L C -1.091 175.636 176.870 -0.238 0.000 0.961 80 L CA -0.395 54.331 54.840 -0.190 0.000 0.866 80 L CB 1.690 43.188 42.059 -0.937 0.000 1.248 80 L HN 0.704 nan 8.230 nan 0.000 0.404 81 Q N 3.587 123.318 119.800 -0.114 0.000 2.227 81 Q HA 0.832 5.197 4.340 0.042 0.000 0.245 81 Q C -1.805 174.050 176.000 -0.242 0.000 0.926 81 Q CA -0.207 55.505 55.803 -0.153 0.000 0.895 81 Q CB 1.462 30.164 28.738 -0.060 0.000 1.230 81 Q HN 0.593 nan 8.270 nan 0.000 0.450 82 L N 2.044 123.299 121.223 0.053 0.000 2.666 82 L HA 0.460 4.826 4.340 0.042 0.000 0.259 82 L C -1.236 175.667 176.870 0.056 0.000 0.919 82 L CA -0.235 54.648 54.840 0.072 0.000 0.927 82 L CB 2.116 44.189 42.059 0.023 0.000 1.423 82 L HN 0.805 nan 8.230 nan 0.000 0.426 83 K N 0.828 121.274 120.400 0.077 0.000 2.258 83 K HA 0.630 4.976 4.320 0.042 0.000 0.236 83 K C 0.619 177.256 176.600 0.062 0.000 1.008 83 K CA -0.698 55.621 56.287 0.053 0.000 0.869 83 K CB 1.948 34.474 32.500 0.043 0.000 1.171 83 K HN 0.498 nan 8.250 nan 0.000 0.447 84 S N 1.446 117.171 115.700 0.043 0.000 2.345 84 S HA -0.154 4.342 4.470 0.042 0.000 0.220 84 S C 1.413 176.050 174.600 0.062 0.000 1.031 84 S CA 1.391 59.617 58.200 0.044 0.000 0.996 84 S CB -0.214 62.998 63.200 0.020 0.000 0.882 84 S HN 0.731 nan 8.310 nan 0.000 0.445 85 E N 1.536 121.768 120.200 0.054 0.000 2.448 85 E HA -0.199 4.176 4.350 0.042 0.000 0.203 85 E C 0.135 176.791 176.600 0.092 0.000 1.046 85 E CA 0.986 57.422 56.400 0.060 0.000 0.871 85 E CB -0.412 29.313 29.700 0.041 0.000 0.790 85 E HN 0.406 nan 8.360 nan 0.000 0.545 86 D N 0.895 121.373 120.400 0.129 0.000 2.339 86 D HA 0.072 4.737 4.640 0.042 0.000 0.217 86 D C -0.151 176.302 176.300 0.255 0.000 1.050 86 D CA 0.139 54.270 54.000 0.219 0.000 0.856 86 D CB 0.287 41.249 40.800 0.270 0.000 0.922 86 D HN -0.036 nan 8.370 nan 0.000 0.518 87 S N 0.551 116.354 115.700 0.172 0.000 2.533 87 S HA 0.542 5.037 4.470 0.042 0.000 0.282 87 S C 0.318 175.011 174.600 0.156 0.000 1.304 87 S CA -0.225 58.079 58.200 0.173 0.000 1.063 87 S CB 1.281 64.560 63.200 0.131 0.000 0.881 87 S HN 0.350 nan 8.310 nan 0.000 0.493 88 A N 2.541 125.470 122.820 0.182 0.000 2.402 88 A HA 0.585 4.930 4.320 0.042 0.000 0.295 88 A C -1.330 176.273 177.584 0.032 0.000 1.001 88 A CA -0.893 51.163 52.037 0.033 0.000 0.592 88 A CB 0.487 19.392 19.000 -0.160 0.000 1.404 88 A HN 0.676 nan 8.150 nan 0.000 0.493 89 M N 0.656 120.178 119.600 -0.129 0.000 2.209 89 M HA 0.717 5.223 4.480 0.042 0.000 0.355 89 M C -1.934 174.140 176.300 -0.377 0.000 1.171 89 M CA 0.073 55.262 55.300 -0.185 0.000 1.069 89 M CB 0.348 32.800 32.600 -0.246 0.000 1.622 89 M HN 0.480 nan 8.290 nan 0.000 0.459 90 Y N 4.869 125.062 120.300 -0.178 0.000 2.328 90 Y HA 0.490 5.066 4.550 0.044 0.000 0.337 90 Y C -1.363 174.561 175.900 0.041 0.000 0.966 90 Y CA -0.228 57.868 58.100 -0.007 0.000 1.136 90 Y CB 0.896 39.347 38.460 -0.015 0.000 1.170 90 Y HN 0.556 nan 8.280 nan 0.000 0.470 91 Y N 1.990 122.517 120.300 0.377 0.000 2.387 91 Y HA 0.516 5.087 4.550 0.035 0.000 0.336 91 Y C 0.214 176.215 175.900 0.169 0.000 1.067 91 Y CA -1.583 56.705 58.100 0.314 0.000 1.114 91 Y CB 1.181 39.869 38.460 0.379 0.000 1.208 91 Y HN 0.662 nan 8.280 nan 0.000 0.458 92 c N 0.955 119.597 118.600 0.070 0.000 2.355 92 c HA 1.003 5.598 4.570 0.042 0.000 0.332 92 c C 0.078 173.986 174.090 -0.303 0.000 1.255 92 c CA -0.868 55.238 56.329 -0.373 0.000 1.792 92 c CB -0.052 41.996 42.510 -0.770 0.000 2.300 92 c HN 0.989 nan 8.230 nan 0.000 0.515 93 A N 3.292 125.823 122.820 -0.482 0.000 2.413 93 A HA 0.875 5.221 4.320 0.042 0.000 0.307 93 A C -0.440 176.996 177.584 -0.247 0.000 1.087 93 A CA -0.768 50.913 52.037 -0.592 0.000 0.750 93 A CB 1.130 19.280 19.000 -1.417 0.000 1.296 93 A HN 1.037 nan 8.150 nan 0.000 0.423 94 R N 0.820 121.243 120.500 -0.128 0.000 2.486 94 R HA 0.446 4.812 4.340 0.042 0.000 0.286 94 R C -0.658 175.664 176.300 0.037 0.000 0.999 94 R CA -0.749 55.319 56.100 -0.053 0.000 0.993 94 R CB 0.680 30.840 30.300 -0.233 0.000 1.084 94 R HN 0.715 nan 8.270 nan 0.000 0.487 95 R N 2.209 122.745 120.500 0.061 0.000 2.357 95 R HA 0.102 4.468 4.340 0.042 0.000 0.296 95 R C -0.540 175.781 176.300 0.035 0.000 1.052 95 R CA -0.441 55.659 56.100 0.001 0.000 0.988 95 R CB 0.949 31.236 30.300 -0.023 0.000 1.025 95 R HN 0.548 nan 8.270 nan 0.000 0.469 96 E N 3.525 123.690 120.200 -0.059 0.000 1.856 96 E HA 0.026 4.401 4.350 0.042 0.000 0.263 96 E C 1.153 177.761 176.600 0.014 0.000 1.137 96 E CA -0.045 56.373 56.400 0.028 0.000 1.007 96 E CB 0.204 29.876 29.700 -0.046 0.000 1.117 96 E HN 0.403 nan 8.360 nan 0.000 0.438 97 R N 1.837 122.360 120.500 0.038 0.000 2.096 97 R HA -0.234 4.131 4.340 0.042 0.000 0.240 97 R C 0.837 176.909 176.300 -0.379 0.000 1.139 97 R CA 1.786 57.715 56.100 -0.285 0.000 0.952 97 R CB 0.025 29.941 30.300 -0.640 0.000 0.854 97 R HN 0.347 nan 8.270 nan 0.000 0.436 98 Y N 0.253 120.571 120.300 0.030 0.000 2.153 98 Y HA -0.062 4.513 4.550 0.042 0.000 0.289 98 Y C 2.316 178.215 175.900 -0.002 0.000 1.119 98 Y CA 1.338 59.447 58.100 0.014 0.000 1.116 98 Y CB -0.141 38.357 38.460 0.063 0.000 1.004 98 Y HN 0.119 nan 8.280 nan 0.000 0.501 99 D N -1.072 119.424 120.400 0.161 0.000 2.429 99 D HA 0.027 4.693 4.640 0.042 0.000 0.242 99 D C -0.368 175.925 176.300 -0.012 0.000 1.076 99 D CA 0.724 54.763 54.000 0.065 0.000 0.955 99 D CB -0.238 40.599 40.800 0.062 0.000 1.076 99 D HN 0.032 nan 8.370 nan 0.000 0.448 100 F N 0.915 120.825 119.950 -0.067 0.000 2.335 100 F HA 0.368 4.922 4.527 0.045 0.000 0.365 100 F C 1.074 176.830 175.800 -0.072 0.000 1.122 100 F CA -0.617 57.279 58.000 -0.174 0.000 1.151 100 F CB 1.448 40.219 39.000 -0.383 0.000 1.282 100 F HN -0.054 nan 8.300 nan 0.000 0.513 101 A N 2.906 125.687 122.820 -0.066 0.000 1.975 101 A HA 0.013 4.358 4.320 0.042 0.000 0.215 101 A C -0.125 177.183 177.584 -0.461 0.000 1.170 101 A CA 0.948 52.810 52.037 -0.292 0.000 0.656 101 A CB -0.247 18.417 19.000 -0.560 0.000 0.821 101 A HN 0.539 nan 8.150 nan 0.000 0.449 102 Y N -1.617 118.660 120.300 -0.039 0.000 2.328 102 Y HA 0.481 5.056 4.550 0.041 0.000 0.333 102 Y C -0.797 175.047 175.900 -0.093 0.000 0.958 102 Y CA -1.289 56.788 58.100 -0.040 0.000 1.167 102 Y CB 0.723 39.065 38.460 -0.196 0.000 1.151 102 Y HN 0.301 nan 8.280 nan 0.000 0.470 103 W N 1.348 122.672 121.300 0.041 0.000 2.639 103 W HA 0.705 5.394 4.660 0.049 0.000 0.347 103 W C 0.601 177.125 176.519 0.008 0.000 1.067 103 W CA -0.743 56.573 57.345 -0.048 0.000 1.218 103 W CB 1.391 30.743 29.460 -0.180 0.000 1.393 103 W HN 0.659 nan 8.180 nan 0.000 0.557 104 G N 0.347 109.325 108.800 0.297 0.000 2.509 104 G HA2 0.270 4.255 3.960 0.042 0.000 0.269 104 G HA3 0.270 4.255 3.960 0.042 0.000 0.269 104 G C -0.340 174.762 174.900 0.336 0.000 1.416 104 G CA -0.284 44.969 45.100 0.254 0.000 1.052 104 G HN 0.372 nan 8.290 nan 0.000 0.542 105 Q N -0.564 119.418 119.800 0.302 0.000 2.188 105 Q HA 0.413 4.779 4.340 0.042 0.000 0.212 105 Q C 0.747 176.959 176.000 0.353 0.000 0.846 105 Q CA 0.564 56.552 55.803 0.309 0.000 0.989 105 Q CB -0.290 28.551 28.738 0.171 0.000 1.114 105 Q HN 1.339 nan 8.270 nan 0.000 0.488 106 G N -0.386 108.642 108.800 0.382 0.000 2.846 106 G HA2 -0.169 3.817 3.960 0.042 0.000 0.660 106 G HA3 -0.169 3.817 3.960 0.042 0.000 0.660 106 G C -0.566 174.359 174.900 0.042 0.000 1.464 106 G CA -0.154 44.920 45.100 -0.043 0.000 0.891 106 G HN 0.286 nan 8.290 nan 0.000 0.552 107 T N -0.110 114.446 114.554 0.002 0.000 3.041 107 T HA 0.519 4.894 4.350 0.042 0.000 0.321 107 T C -0.917 173.811 174.700 0.046 0.000 1.184 107 T CA -0.187 61.943 62.100 0.051 0.000 1.050 107 T CB 1.254 70.182 68.868 0.101 0.000 1.159 107 T HN 1.455 nan 8.240 nan 0.000 0.469 108 L N 5.390 126.635 121.223 0.037 0.000 2.322 108 L HA 0.869 5.234 4.340 0.042 0.000 0.279 108 L C -1.138 175.772 176.870 0.066 0.000 1.036 108 L CA -0.305 54.570 54.840 0.059 0.000 0.807 108 L CB 1.531 43.608 42.059 0.030 0.000 1.226 108 L HN 0.443 nan 8.230 nan 0.000 0.433 109 V N 3.451 123.438 119.914 0.120 0.000 2.444 109 V HA 0.514 4.659 4.120 0.042 0.000 0.294 109 V C -0.334 175.820 176.094 0.100 0.000 1.022 109 V CA -0.481 61.855 62.300 0.060 0.000 0.850 109 V CB 1.739 33.535 31.823 -0.045 0.000 0.992 109 V HN 0.833 nan 8.190 nan 0.000 0.426 110 T N 4.143 118.744 114.554 0.078 0.000 2.842 110 T HA 0.351 4.726 4.350 0.042 0.000 0.308 110 T C -0.159 174.605 174.700 0.108 0.000 1.041 110 T CA -0.334 61.834 62.100 0.115 0.000 0.964 110 T CB 1.230 70.182 68.868 0.139 0.000 0.972 110 T HN 0.341 nan 8.240 nan 0.000 0.460 111 V N 3.844 123.816 119.914 0.096 0.000 2.381 111 V HA 0.568 4.714 4.120 0.042 0.000 0.257 111 V C 0.461 176.600 176.094 0.076 0.000 1.057 111 V CA 0.053 62.395 62.300 0.069 0.000 1.013 111 V CB 0.172 32.034 31.823 0.064 0.000 1.069 111 V HN 0.925 nan 8.190 nan 0.000 0.484 112 S N 3.552 119.295 115.700 0.073 0.000 2.586 112 S HA 0.621 5.116 4.470 0.042 0.000 0.277 112 S C 0.008 174.601 174.600 -0.011 0.000 1.131 112 S CA 0.176 58.393 58.200 0.027 0.000 0.848 112 S CB 1.689 64.928 63.200 0.064 0.000 1.091 112 S HN 0.923 nan 8.310 nan 0.000 0.453 113 A N 1.892 124.653 122.820 -0.099 0.000 2.507 113 A HA 0.753 5.099 4.320 0.042 0.000 0.270 113 A C 0.721 178.179 177.584 -0.209 0.000 1.318 113 A CA 0.402 52.373 52.037 -0.109 0.000 0.924 113 A CB -0.601 18.349 19.000 -0.083 0.000 1.061 113 A HN 1.276 nan 8.150 nan 0.000 0.516 114 A N 0.397 122.940 122.820 -0.462 0.000 2.302 114 A HA 0.609 4.954 4.320 0.042 0.000 0.285 114 A C 0.098 177.480 177.584 -0.337 0.000 1.105 114 A CA -0.475 51.195 52.037 -0.611 0.000 0.816 114 A CB 0.337 18.563 19.000 -1.290 0.000 1.067 114 A HN 0.437 nan 8.150 nan 0.000 0.489 115 K N 0.687 121.010 120.400 -0.129 0.000 2.144 115 K HA 0.394 4.739 4.320 0.042 0.000 0.270 115 K C -0.315 176.432 176.600 0.244 0.000 1.005 115 K CA -0.139 56.187 56.287 0.066 0.000 0.932 115 K CB 0.712 33.241 32.500 0.047 0.000 1.021 115 K HN 0.586 nan 8.250 nan 0.000 0.462 116 T N 2.829 117.568 114.554 0.307 0.000 2.751 116 T HA 0.033 4.408 4.350 0.042 0.000 0.279 116 T C -0.299 174.577 174.700 0.294 0.000 0.941 116 T CA 0.179 62.495 62.100 0.359 0.000 1.192 116 T CB -0.323 68.675 68.868 0.217 0.000 0.883 116 T HN 0.449 nan 8.240 nan 0.000 0.534 117 T N 3.102 117.872 114.554 0.360 0.000 2.807 117 T HA 0.635 5.010 4.350 0.042 0.000 0.279 117 T C 0.306 175.138 174.700 0.220 0.000 0.993 117 T CA -0.786 61.460 62.100 0.244 0.000 0.970 117 T CB 1.565 70.547 68.868 0.190 0.000 0.950 117 T HN 0.656 nan 8.240 nan 0.000 0.441 118 A N 5.000 127.914 122.820 0.157 0.000 2.371 118 A HA 0.682 5.027 4.320 0.042 0.000 0.257 118 A C -2.094 175.471 177.584 -0.033 0.000 1.089 118 A CA -1.470 50.605 52.037 0.063 0.000 0.794 118 A CB -0.153 18.900 19.000 0.088 0.000 1.029 118 A HN 0.572 nan 8.150 nan 0.000 0.488 119 P HA 0.189 nan 4.420 nan 0.000 0.274 119 P C -0.511 176.707 177.300 -0.138 0.000 1.246 119 P CA -0.265 62.784 63.100 -0.085 0.000 0.795 119 P CB 0.810 32.398 31.700 -0.187 0.000 1.006 120 S N 0.192 115.784 115.700 -0.180 0.000 2.452 120 S HA 0.285 4.781 4.470 0.042 0.000 0.284 120 S C 0.053 174.278 174.600 -0.625 0.000 1.171 120 S CA -0.555 57.399 58.200 -0.409 0.000 1.064 120 S CB 0.164 63.124 63.200 -0.399 0.000 0.967 120 S HN 0.173 nan 8.310 nan 0.000 0.484 121 V N 5.182 124.769 119.914 -0.546 0.000 2.350 121 V HA 0.352 4.497 4.120 0.042 0.000 0.276 121 V C -1.180 174.674 176.094 -0.400 0.000 1.028 121 V CA -0.653 61.400 62.300 -0.412 0.000 0.860 121 V CB 0.090 31.770 31.823 -0.239 0.000 0.990 121 V HN 0.725 nan 8.190 nan 0.000 0.453 122 Y N 6.438 126.731 120.300 -0.010 0.000 2.328 122 Y HA 0.456 5.031 4.550 0.041 0.000 0.333 122 Y C -2.115 173.796 175.900 0.019 0.000 0.958 122 Y CA -3.453 54.654 58.100 0.011 0.000 1.167 122 Y CB 1.832 40.305 38.460 0.023 0.000 1.151 122 Y HN 0.441 nan 8.280 nan 0.000 0.470 123 P HA 0.175 nan 4.420 nan 0.000 0.276 123 P C -0.835 176.553 177.300 0.147 0.000 1.253 123 P CA 0.053 63.250 63.100 0.161 0.000 0.766 123 P CB 1.072 32.858 31.700 0.143 0.000 0.845 124 L N 3.327 124.634 121.223 0.140 0.000 2.335 124 L HA 0.496 4.862 4.340 0.042 0.000 0.268 124 L C 0.867 177.749 176.870 0.019 0.000 1.037 124 L CA -0.834 54.056 54.840 0.084 0.000 0.895 124 L CB 1.023 43.136 42.059 0.090 0.000 1.266 124 L HN 0.325 nan 8.230 nan 0.000 0.439 125 A N 4.903 127.733 122.820 0.016 0.000 2.371 125 A HA 0.690 5.035 4.320 0.042 0.000 0.257 125 A C -1.936 175.649 177.584 0.001 0.000 1.089 125 A CA -0.913 51.109 52.037 -0.025 0.000 0.794 125 A CB -0.153 18.913 19.000 0.109 0.000 1.029 125 A HN 0.476 nan 8.150 nan 0.000 0.488 126 P HA 0.285 nan 4.420 nan 0.000 0.276 126 P C 0.317 177.653 177.300 0.059 0.000 1.252 126 P CA -0.380 62.731 63.100 0.019 0.000 0.802 126 P CB 0.734 32.440 31.700 0.010 0.000 1.035 136 S N -0.090 115.620 115.700 0.018 0.000 2.363 136 S HA 0.073 4.569 4.470 0.042 0.000 0.218 136 S C 1.496 176.107 174.600 0.019 0.000 1.035 136 S CA 1.730 59.940 58.200 0.016 0.000 1.043 136 S CB -0.464 62.743 63.200 0.011 0.000 0.986 136 S HN 0.714 nan 8.310 nan 0.000 0.423 137 S N -0.077 115.632 115.700 0.015 0.000 2.654 137 S HA 0.589 5.084 4.470 0.042 0.000 0.283 137 S C -0.972 173.638 174.600 0.017 0.000 1.180 137 S CA -0.628 57.578 58.200 0.009 0.000 1.021 137 S CB 1.306 64.506 63.200 0.001 0.000 1.018 137 S HN 0.089 nan 8.310 nan 0.000 0.532 138 V N 3.386 123.303 119.914 0.004 0.000 2.488 138 V HA 0.390 4.535 4.120 0.042 0.000 0.293 138 V C -0.582 175.458 176.094 -0.090 0.000 1.027 138 V CA -0.523 61.778 62.300 0.002 0.000 0.862 138 V CB 1.936 33.816 31.823 0.095 0.000 1.008 138 V HN 1.020 nan 8.190 nan 0.000 0.428 139 T N 7.241 121.738 114.554 -0.095 0.000 2.837 139 T HA 0.755 5.130 4.350 0.042 0.000 0.285 139 T C -0.349 174.231 174.700 -0.200 0.000 0.984 139 T CA -0.227 61.795 62.100 -0.130 0.000 1.049 139 T CB 1.020 69.854 68.868 -0.057 0.000 0.947 139 T HN 0.367 nan 8.240 nan 0.000 0.472 140 L N 1.418 122.469 121.223 -0.286 0.000 2.309 140 L HA 0.913 5.278 4.340 0.042 0.000 0.261 140 L C 0.560 177.361 176.870 -0.116 0.000 1.021 140 L CA -1.062 53.594 54.840 -0.308 0.000 0.823 140 L CB 2.210 43.925 42.059 -0.573 0.000 1.366 140 L HN 0.790 nan 8.230 nan 0.000 0.423 141 G N -0.875 107.974 108.800 0.081 0.000 2.733 141 G HA2 0.625 4.611 3.960 0.042 0.000 0.288 141 G HA3 0.625 4.611 3.960 0.042 0.000 0.288 141 G C -2.111 173.040 174.900 0.419 0.000 1.373 141 G CA -0.461 44.809 45.100 0.283 0.000 0.895 141 G HN 0.620 nan 8.290 nan 0.000 0.479 142 c N 0.124 118.925 118.600 0.336 0.000 2.642 142 c HA 0.670 5.265 4.570 0.042 0.000 0.344 142 c C -1.148 173.011 174.090 0.115 0.000 1.110 142 c CA -0.687 55.726 56.329 0.140 0.000 1.298 142 c CB 0.505 42.913 42.510 -0.169 0.000 1.827 142 c HN 0.756 nan 8.230 nan 0.000 0.467 143 L N 6.137 127.439 121.223 0.132 0.000 2.296 143 L HA 0.765 5.130 4.340 0.042 0.000 0.286 143 L C -0.598 176.316 176.870 0.074 0.000 1.023 143 L CA 0.058 54.990 54.840 0.155 0.000 0.812 143 L CB 1.605 43.819 42.059 0.258 0.000 1.223 143 L HN 0.503 nan 8.230 nan 0.000 0.421 144 V N 5.874 125.819 119.914 0.052 0.000 2.357 144 V HA 0.505 4.650 4.120 0.042 0.000 0.284 144 V C -0.142 176.032 176.094 0.134 0.000 1.018 144 V CA -0.706 61.583 62.300 -0.018 0.000 0.841 144 V CB 1.432 33.188 31.823 -0.112 0.000 0.991 144 V HN 0.662 nan 8.190 nan 0.000 0.437 145 K N 2.860 123.316 120.400 0.094 0.000 2.378 145 K HA 0.619 4.964 4.320 0.042 0.000 0.252 145 K C 0.447 177.145 176.600 0.163 0.000 0.931 145 K CA -0.174 56.212 56.287 0.165 0.000 0.794 145 K CB 1.960 34.571 32.500 0.185 0.000 1.181 145 K HN 0.962 nan 8.250 nan 0.000 0.425 146 G N 3.265 112.153 108.800 0.146 0.000 2.385 146 G HA2 -0.254 3.731 3.960 0.042 0.000 0.294 146 G HA3 -0.254 3.731 3.960 0.042 0.000 0.294 146 G C -0.830 174.151 174.900 0.134 0.000 1.070 146 G CA 0.711 45.866 45.100 0.092 0.000 1.172 146 G HN 0.580 nan 8.290 nan 0.000 0.516 147 Y N -1.644 118.690 120.300 0.057 0.000 2.605 147 Y HA 0.893 5.461 4.550 0.030 0.000 0.343 147 Y C -0.724 175.322 175.900 0.243 0.000 1.036 147 Y CA -3.368 54.722 58.100 -0.016 0.000 1.065 147 Y CB 1.539 39.777 38.460 -0.371 0.000 1.288 147 Y HN 0.544 nan 8.280 nan 0.000 0.481 148 F N 3.423 123.514 119.950 0.235 0.000 2.635 148 F HA 0.661 5.214 4.527 0.044 0.000 0.314 148 F C -3.010 173.049 175.800 0.431 0.000 1.119 148 F CA -2.156 56.019 58.000 0.290 0.000 1.000 148 F CB 2.418 41.504 39.000 0.142 0.000 1.278 148 F HN 0.456 nan 8.300 nan 0.000 0.446 149 P HA 0.228 nan 4.420 nan 0.000 0.317 149 P C -0.851 176.377 177.300 -0.120 0.000 1.307 149 P CA -0.239 62.295 63.100 -0.943 0.000 0.749 149 P CB 1.126 32.215 31.700 -1.019 0.000 1.377 150 E N 0.106 120.163 120.200 -0.238 0.000 2.409 150 E HA 0.178 4.554 4.350 0.042 0.000 0.257 150 E C -1.611 174.950 176.600 -0.065 0.000 1.150 150 E CA -0.845 55.469 56.400 -0.142 0.000 0.942 150 E CB -0.321 29.207 29.700 -0.287 0.000 0.979 150 E HN 0.451 nan 8.360 nan 0.000 0.447 151 P HA 0.263 nan 4.420 nan 0.000 0.286 151 P C -0.768 176.537 177.300 0.008 0.000 1.292 151 P CA -0.507 62.583 63.100 -0.018 0.000 0.842 151 P CB 1.121 32.788 31.700 -0.055 0.000 1.207 152 V N -3.311 116.529 119.914 -0.124 0.000 2.919 152 V HA 0.804 4.949 4.120 0.042 0.000 0.316 152 V C -0.399 175.598 176.094 -0.162 0.000 1.077 152 V CA -0.672 61.493 62.300 -0.226 0.000 0.977 152 V CB 1.262 32.767 31.823 -0.531 0.000 1.039 152 V HN 0.644 nan 8.190 nan 0.000 0.441 153 T N 3.048 117.512 114.554 -0.149 0.000 2.809 153 T HA 0.711 5.086 4.350 0.042 0.000 0.284 153 T C -0.542 174.067 174.700 -0.152 0.000 0.992 153 T CA -0.269 61.758 62.100 -0.123 0.000 0.957 153 T CB 1.559 70.371 68.868 -0.093 0.000 0.942 153 T HN 0.889 nan 8.240 nan 0.000 0.439 163 S N 0.019 115.748 115.700 0.049 0.000 3.491 163 S HA -0.190 4.306 4.470 0.042 0.000 0.371 163 S C 1.299 175.913 174.600 0.024 0.000 0.980 163 S CA 1.523 59.735 58.200 0.020 0.000 1.204 163 S CB -1.403 61.805 63.200 0.014 0.000 0.915 163 S HN 1.058 nan 8.310 nan 0.000 0.482 164 G N -0.905 107.917 108.800 0.037 0.000 2.162 164 G HA2 -0.352 3.633 3.960 0.042 0.000 0.260 164 G HA3 -0.352 3.633 3.960 0.042 0.000 0.260 164 G C 0.799 175.716 174.900 0.030 0.000 0.976 164 G CA 0.711 45.828 45.100 0.028 0.000 0.655 164 G HN 0.814 nan 8.290 nan 0.000 0.533 165 S N -0.909 114.815 115.700 0.041 0.000 2.404 165 S HA 0.284 4.779 4.470 0.042 0.000 0.223 165 S C 1.070 175.691 174.600 0.035 0.000 1.040 165 S CA 0.244 58.464 58.200 0.034 0.000 0.957 165 S CB 0.230 63.453 63.200 0.037 0.000 0.826 165 S HN 0.436 nan 8.310 nan 0.000 0.491 166 L N 2.198 123.457 121.223 0.059 0.000 2.265 166 L HA 0.344 4.709 4.340 0.042 0.000 0.288 166 L C -0.482 176.419 176.870 0.052 0.000 1.058 166 L CA -0.003 54.863 54.840 0.044 0.000 0.809 166 L CB 1.174 43.266 42.059 0.056 0.000 1.179 166 L HN 0.084 nan 8.230 nan 0.000 0.429 167 S N 1.257 116.963 115.700 0.010 0.000 2.968 167 S HA 0.198 4.693 4.470 0.042 0.000 0.243 167 S C -0.745 173.835 174.600 -0.033 0.000 0.799 167 S CA -0.415 57.785 58.200 0.001 0.000 1.101 167 S CB 0.710 63.912 63.200 0.003 0.000 1.313 167 S HN 0.549 nan 8.310 nan 0.000 0.521 168 S N 1.210 116.880 115.700 -0.050 0.000 2.547 168 S HA 0.829 5.325 4.470 0.042 0.000 0.281 168 S C 0.351 174.896 174.600 -0.092 0.000 1.118 168 S CA -0.174 57.986 58.200 -0.066 0.000 0.947 168 S CB 1.731 64.903 63.200 -0.046 0.000 1.053 168 S HN 0.933 nan 8.310 nan 0.000 0.482 172 H N 0.918 119.956 119.070 -0.053 0.000 2.906 172 H HA 0.633 5.208 4.556 0.033 0.000 0.324 172 H C -0.577 174.556 175.328 -0.325 0.000 0.973 172 H CA -0.247 55.648 56.048 -0.256 0.000 1.321 172 H CB 1.842 31.414 29.762 -0.318 0.000 1.535 172 H HN 0.633 nan 8.280 nan 0.000 0.518 173 T N 4.393 118.801 114.554 -0.244 0.000 2.758 173 T HA 0.299 4.674 4.350 0.042 0.000 0.285 173 T C -0.328 174.198 174.700 -0.291 0.000 0.981 173 T CA -0.579 61.425 62.100 -0.159 0.000 0.965 173 T CB 0.297 69.131 68.868 -0.057 0.000 0.927 173 T HN 0.194 nan 8.240 nan 0.000 0.448 174 F N 3.436 123.445 119.950 0.098 0.000 2.379 174 F HA 0.428 4.972 4.527 0.029 0.000 0.332 174 F C -1.784 174.057 175.800 0.068 0.000 1.096 174 F CA -2.524 55.526 58.000 0.082 0.000 1.105 174 F CB 0.286 39.331 39.000 0.075 0.000 1.189 174 F HN 0.337 nan 8.300 nan 0.000 0.515 175 P HA 0.144 nan 4.420 nan 0.000 0.264 175 P C -0.949 176.448 177.300 0.161 0.000 1.193 175 P CA -0.224 62.965 63.100 0.148 0.000 0.763 175 P CB 0.385 32.163 31.700 0.129 0.000 0.810 176 A N 3.395 126.289 122.820 0.124 0.000 2.440 176 A HA 0.399 4.744 4.320 0.042 0.000 0.251 176 A C -0.081 177.630 177.584 0.213 0.000 1.089 176 A CA -0.167 51.961 52.037 0.151 0.000 0.779 176 A CB 0.126 19.160 19.000 0.057 0.000 1.022 176 A HN 0.396 nan 8.150 nan 0.000 0.492 177 V N 3.017 123.074 119.914 0.238 0.000 2.581 177 V HA 0.339 4.484 4.120 0.042 0.000 0.303 177 V C -0.386 175.808 176.094 0.167 0.000 1.041 177 V CA -0.679 61.737 62.300 0.195 0.000 0.907 177 V CB 1.601 33.483 31.823 0.099 0.000 0.994 177 V HN 0.807 nan 8.190 nan 0.000 0.442 178 L N 4.870 126.099 121.223 0.009 0.000 2.260 178 L HA 0.427 4.792 4.340 0.042 0.000 0.289 178 L C 0.343 177.108 176.870 -0.176 0.000 1.057 178 L CA 0.572 55.224 54.840 -0.314 0.000 0.811 178 L CB 0.788 42.613 42.059 -0.391 0.000 1.184 178 L HN 0.757 nan 8.230 nan 0.000 0.429 179 Q N 1.951 121.638 119.800 -0.190 0.000 2.225 179 Q HA 0.402 4.768 4.340 0.042 0.000 0.177 179 Q C 0.422 176.338 176.000 -0.140 0.000 1.073 179 Q CA -0.759 54.972 55.803 -0.120 0.000 1.134 179 Q CB 0.259 28.942 28.738 -0.090 0.000 1.210 179 Q HN 0.730 nan 8.270 nan 0.000 0.599 184 L N 0.837 121.915 121.223 -0.242 0.000 2.333 184 L HA 0.526 4.892 4.340 0.042 0.000 0.269 184 L C -0.539 176.147 176.870 -0.306 0.000 1.010 184 L CA -0.869 53.872 54.840 -0.166 0.000 0.818 184 L CB 1.452 43.461 42.059 -0.083 0.000 1.306 184 L HN -0.153 nan 8.230 nan 0.000 0.430 185 Y N -0.041 120.092 120.300 -0.278 0.000 2.568 185 Y HA 0.582 5.160 4.550 0.046 0.000 0.327 185 Y C 0.462 176.162 175.900 -0.334 0.000 1.163 185 Y CA -0.426 57.419 58.100 -0.424 0.000 1.219 185 Y CB 2.109 40.041 38.460 -0.880 0.000 1.308 185 Y HN 0.421 nan 8.280 nan 0.000 0.503 186 T N 2.266 116.872 114.554 0.086 0.000 3.097 186 T HA 0.619 4.995 4.350 0.042 0.000 0.332 186 T C -2.124 172.708 174.700 0.221 0.000 1.269 186 T CA -0.607 61.597 62.100 0.173 0.000 1.076 186 T CB 0.778 69.714 68.868 0.114 0.000 1.209 186 T HN 0.717 nan 8.240 nan 0.000 0.474 187 L N 3.444 124.826 121.223 0.264 0.000 2.465 187 L HA 0.947 5.313 4.340 0.042 0.000 0.257 187 L C -1.049 175.935 176.870 0.190 0.000 0.988 187 L CA -0.342 54.635 54.840 0.227 0.000 0.827 187 L CB 2.186 44.392 42.059 0.246 0.000 1.397 187 L HN 0.891 nan 8.230 nan 0.000 0.410 188 S N 0.995 116.831 115.700 0.226 0.000 2.618 188 S HA 0.948 5.443 4.470 0.042 0.000 0.277 188 S C -0.981 173.834 174.600 0.358 0.000 1.138 188 S CA -0.063 58.278 58.200 0.235 0.000 0.844 188 S CB 1.716 65.031 63.200 0.192 0.000 1.127 188 S HN 1.112 nan 8.310 nan 0.000 0.474 189 S N 0.073 115.974 115.700 0.334 0.000 2.564 189 S HA 0.832 5.327 4.470 0.042 0.000 0.274 189 S C -0.861 174.024 174.600 0.475 0.000 1.124 189 S CA -0.590 57.849 58.200 0.400 0.000 0.869 189 S CB 1.318 64.694 63.200 0.293 0.000 1.105 189 S HN 1.708 nan 8.310 nan 0.000 0.472 190 S N 0.602 116.557 115.700 0.426 0.000 2.500 190 S HA 0.794 5.289 4.470 0.042 0.000 0.301 190 S C -0.755 173.895 174.600 0.085 0.000 1.092 190 S CA -0.800 57.565 58.200 0.275 0.000 1.030 190 S CB 1.351 64.719 63.200 0.280 0.000 1.031 190 S HN 1.421 nan 8.310 nan 0.000 0.483 191 V N 2.673 122.438 119.914 -0.248 0.000 2.680 191 V HA 0.844 4.989 4.120 0.042 0.000 0.309 191 V C -0.465 175.450 176.094 -0.298 0.000 1.052 191 V CA -0.258 61.796 62.300 -0.411 0.000 0.908 191 V CB 2.209 33.411 31.823 -1.034 0.000 1.001 191 V HN 1.230 nan 8.190 nan 0.000 0.431 192 T N 3.632 118.075 114.554 -0.185 0.000 2.791 192 T HA 0.730 5.105 4.350 0.042 0.000 0.288 192 T C -0.501 174.124 174.700 -0.125 0.000 0.999 192 T CA -0.500 61.523 62.100 -0.128 0.000 0.952 192 T CB 1.142 69.982 68.868 -0.047 0.000 0.938 192 T HN 0.524 nan 8.240 nan 0.000 0.444 193 V N 2.983 122.822 119.914 -0.126 0.000 3.369 193 V HA 0.790 4.936 4.120 0.042 0.000 0.301 193 V C 0.818 176.901 176.094 -0.018 0.000 1.184 193 V CA -0.618 61.637 62.300 -0.075 0.000 1.013 193 V CB 2.241 33.999 31.823 -0.107 0.000 1.230 193 V HN 1.219 nan 8.190 nan 0.000 0.464 194 T N -2.181 112.383 114.554 0.017 0.000 2.950 194 T HA 0.315 4.691 4.350 0.042 0.000 0.288 194 T C 0.975 175.714 174.700 0.066 0.000 1.035 194 T CA -0.017 62.102 62.100 0.031 0.000 1.028 194 T CB 1.434 70.314 68.868 0.020 0.000 1.109 194 T HN 0.405 nan 8.240 nan 0.000 0.514 195 S N 0.837 116.572 115.700 0.060 0.000 2.407 195 S HA -0.079 4.416 4.470 0.042 0.000 0.235 195 S C 1.255 175.886 174.600 0.052 0.000 1.036 195 S CA 1.231 59.472 58.200 0.068 0.000 1.013 195 S CB -0.525 62.701 63.200 0.043 0.000 0.820 195 S HN 0.795 nan 8.310 nan 0.000 0.476 199 W N 4.529 125.815 121.300 -0.024 0.000 2.573 199 W HA 0.671 5.359 4.660 0.047 0.000 0.326 199 W C -3.206 173.307 176.519 -0.011 0.000 1.049 199 W CA -1.978 55.356 57.345 -0.018 0.000 1.220 199 W CB 1.220 30.661 29.460 -0.032 0.000 1.373 199 W HN 0.004 nan 8.180 nan 0.000 0.507 203 Q N 2.141 121.959 119.800 0.030 0.000 2.304 203 Q HA 0.548 4.914 4.340 0.042 0.000 0.270 203 Q C -1.009 175.101 176.000 0.183 0.000 1.035 203 Q CA -0.405 55.448 55.803 0.084 0.000 0.781 203 Q CB 2.164 30.953 28.738 0.086 0.000 1.261 203 Q HN 0.389 nan 8.270 nan 0.000 0.444 204 S N 2.444 118.245 115.700 0.169 0.000 2.528 204 S HA 0.477 4.973 4.470 0.042 0.000 0.277 204 S C 0.050 174.798 174.600 0.247 0.000 1.297 204 S CA -0.583 57.766 58.200 0.247 0.000 1.052 204 S CB 0.622 63.919 63.200 0.161 0.000 0.917 204 S HN 0.416 nan 8.310 nan 0.000 0.492 205 I N 2.907 123.652 120.570 0.292 0.000 2.404 205 I HA 0.515 4.710 4.170 0.042 0.000 0.293 205 I C 0.570 176.848 176.117 0.269 0.000 0.992 205 I CA -0.267 61.143 61.300 0.183 0.000 1.149 205 I CB 1.053 39.010 38.000 -0.071 0.000 1.315 205 I HN 0.732 nan 8.210 nan 0.000 0.446 209 N N 2.917 121.427 118.700 -0.317 0.000 2.399 209 N HA 0.693 5.458 4.740 0.042 0.000 0.280 209 N C -1.307 174.074 175.510 -0.215 0.000 1.008 209 N CA -0.579 52.354 53.050 -0.194 0.000 0.894 209 N CB 2.128 40.540 38.487 -0.125 0.000 1.273 209 N HN 0.496 nan 8.380 nan 0.000 0.486 210 V N 1.375 121.177 119.914 -0.187 0.000 2.409 210 V HA 0.740 4.885 4.120 0.042 0.000 0.290 210 V C -0.518 175.488 176.094 -0.148 0.000 1.017 210 V CA -0.739 61.443 62.300 -0.197 0.000 0.841 210 V CB 1.153 32.836 31.823 -0.233 0.000 1.003 210 V HN 0.786 nan 8.190 nan 0.000 0.426 211 A N 3.004 125.746 122.820 -0.130 0.000 2.330 211 A HA 0.724 5.069 4.320 0.042 0.000 0.327 211 A C -0.606 176.939 177.584 -0.065 0.000 1.155 211 A CA -0.520 51.467 52.037 -0.085 0.000 0.803 211 A CB 0.854 19.808 19.000 -0.076 0.000 1.208 211 A HN 0.963 nan 8.150 nan 0.000 0.477 212 H N 5.151 124.129 119.070 -0.153 0.000 2.736 212 H HA 0.242 4.821 4.556 0.039 0.000 0.271 212 H C -1.883 173.391 175.328 -0.091 0.000 1.184 212 H CA -2.078 53.880 56.048 -0.150 0.000 1.378 212 H CB 1.524 31.202 29.762 -0.140 0.000 1.428 212 H HN 0.494 nan 8.280 nan 0.000 0.500 213 P HA -0.274 nan 4.420 nan 0.000 0.217 213 P C 1.423 178.579 177.300 -0.240 0.000 1.162 213 P CA 1.970 64.962 63.100 -0.181 0.000 0.901 213 P CB 0.160 31.772 31.700 -0.147 0.000 0.793 214 A N 0.506 123.076 122.820 -0.417 0.000 1.958 214 A HA -0.193 4.153 4.320 0.042 0.000 0.221 214 A C 2.165 179.603 177.584 -0.244 0.000 1.178 214 A CA 2.770 54.582 52.037 -0.375 0.000 0.642 214 A CB -1.461 17.217 19.000 -0.536 0.000 0.816 214 A HN 0.471 nan 8.150 nan 0.000 0.453 215 S N -2.019 113.534 115.700 -0.245 0.000 2.575 215 S HA 0.347 4.843 4.470 0.042 0.000 0.237 215 S C 0.465 175.058 174.600 -0.010 0.000 0.975 215 S CA 0.564 58.760 58.200 -0.008 0.000 0.960 215 S CB -0.204 63.108 63.200 0.188 0.000 0.822 215 S HN 0.684 nan 8.310 nan 0.000 0.472 216 S N 1.361 117.025 115.700 -0.060 0.000 3.491 216 S HA -0.139 4.357 4.470 0.042 0.000 0.371 216 S C 0.180 174.770 174.600 -0.017 0.000 0.980 216 S CA 0.958 59.134 58.200 -0.041 0.000 1.204 216 S CB -2.043 61.139 63.200 -0.030 0.000 0.915 216 S HN 0.774 nan 8.310 nan 0.000 0.482 217 T N 2.083 116.635 114.554 -0.002 0.000 2.902 217 T HA 0.564 4.939 4.350 0.042 0.000 0.283 217 T C 0.025 174.714 174.700 -0.019 0.000 1.009 217 T CA -0.504 61.600 62.100 0.008 0.000 1.051 217 T CB 1.445 70.346 68.868 0.056 0.000 0.999 217 T HN 0.175 nan 8.240 nan 0.000 0.474 218 K N 2.711 123.092 120.400 -0.033 0.000 2.695 218 K HA 0.473 4.818 4.320 0.042 0.000 0.255 218 K C -1.722 174.846 176.600 -0.054 0.000 1.016 218 K CA -0.352 55.905 56.287 -0.050 0.000 0.928 218 K CB 1.722 34.197 32.500 -0.043 0.000 1.235 218 K HN 0.364 nan 8.250 nan 0.000 0.467 219 V N 2.573 122.441 119.914 -0.076 0.000 2.667 219 V HA 0.411 4.556 4.120 0.042 0.000 0.308 219 V C -0.689 175.355 176.094 -0.083 0.000 1.048 219 V CA -0.668 61.587 62.300 -0.074 0.000 0.928 219 V CB 1.988 33.755 31.823 -0.092 0.000 1.004 219 V HN 0.622 nan 8.190 nan 0.000 0.444 220 D N 3.679 124.043 120.400 -0.059 0.000 2.454 220 D HA 0.293 4.958 4.640 0.042 0.000 0.247 220 D C -0.573 175.708 176.300 -0.033 0.000 1.129 220 D CA -0.562 53.406 54.000 -0.053 0.000 0.877 220 D CB 1.576 42.359 40.800 -0.028 0.000 1.082 220 D HN 0.234 nan 8.370 nan 0.000 0.537 221 K N 1.845 122.215 120.400 -0.050 0.000 2.266 221 K HA 0.138 4.483 4.320 0.042 0.000 0.274 221 K C 0.204 176.841 176.600 0.062 0.000 1.090 221 K CA -0.492 55.793 56.287 -0.003 0.000 0.925 221 K CB 1.541 34.025 32.500 -0.027 0.000 1.225 221 K HN 0.245 nan 8.250 nan 0.000 0.458 222 K N 5.214 125.667 120.400 0.089 0.000 2.307 222 K HA 0.029 4.374 4.320 0.042 0.000 0.285 222 K C 0.617 177.321 176.600 0.173 0.000 1.073 222 K CA -0.142 56.228 56.287 0.139 0.000 0.996 222 K CB 0.164 32.735 32.500 0.118 0.000 0.994 222 K HN 0.505 nan 8.250 nan 0.000 0.452 227 P HA 0.518 nan 4.420 nan 0.000 0.278 227 P C -0.438 176.959 177.300 0.162 0.000 1.238 227 P CA 0.101 63.392 63.100 0.318 0.000 0.794 227 P CB 0.963 32.623 31.700 -0.066 0.000 0.955 228 R N 0.000 120.592 120.500 0.153 0.000 2.786 228 R HA 0.000 4.365 4.340 0.042 0.000 0.208 228 R CA 0.000 nan 56.100 nan 0.000 0.921 228 R CB 0.000 nan 30.300 nan 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535