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 3ifv_1_C DATA FIRST_RESID 2 DATA SEQUENCE FKAIVSAATL RDALDSVSVL VDECKIRLNE ESLSIRAVDP ANVGMVDLTL DATA SEQUENCE DAAAFESYEA HGGVIGVNLS RLEEVAGMAX XGDLIHLTLD EETRKLNIRI DATA SEQUENCE DGLSYTLALI DPDSIRQEPD IPDLDLAANI VLEGTHLDRG IKAADMVSDH DATA SEQUENCE IRLRVDGAEE TFHIEAEGDT DDVDLSLPPA DLISIEAGAA DSLFSLDYLK DATA SEQUENCE DMNKAIPTDA EVTVELGEEF PVKLHYQIAE GMGTITYMLA PR 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.700 175.800 -0.167 0.000 0.967 2 F CA 0.000 57.886 58.000 -0.191 0.000 1.383 2 F CB 0.000 38.908 39.000 -0.154 0.000 1.145 3 K N 4.894 124.691 120.400 -1.005 0.000 2.543 3 K HA 0.958 5.289 4.320 0.018 0.000 0.255 3 K C -2.189 173.868 176.600 -0.904 0.000 0.934 3 K CA 0.010 55.761 56.287 -0.894 0.000 0.810 3 K CB 2.111 34.379 32.500 -0.387 0.000 1.315 3 K HN 1.289 nan 8.250 nan 0.000 0.433 4 A N 3.853 126.252 122.820 -0.701 0.000 2.606 4 A HA 0.795 5.126 4.320 0.018 0.000 0.293 4 A C -1.583 175.939 177.584 -0.105 0.000 1.082 4 A CA -0.812 50.999 52.037 -0.376 0.000 0.685 4 A CB 1.111 19.917 19.000 -0.322 0.000 1.284 4 A HN 0.586 nan 8.150 nan 0.000 0.408 5 I N 1.255 121.857 120.570 0.054 0.000 2.478 5 I HA 0.567 4.748 4.170 0.018 0.000 0.287 5 I C -0.997 175.190 176.117 0.117 0.000 1.042 5 I CA -0.888 60.375 61.300 -0.062 0.000 1.067 5 I CB 1.844 39.739 38.000 -0.175 0.000 1.233 5 I HN 0.473 nan 8.210 nan 0.000 0.431 6 V N 5.223 125.154 119.914 0.027 0.000 2.925 6 V HA 0.491 4.621 4.120 0.018 0.000 0.311 6 V C -0.025 176.013 176.094 -0.095 0.000 1.104 6 V CA -0.393 61.878 62.300 -0.047 0.000 0.954 6 V CB 2.498 34.227 31.823 -0.157 0.000 1.022 6 V HN 0.825 nan 8.190 nan 0.000 0.427 7 S N 5.185 120.814 115.700 -0.118 0.000 2.549 7 S HA 0.348 4.829 4.470 0.018 0.000 0.286 7 S C 1.465 176.020 174.600 -0.075 0.000 1.314 7 S CA 0.551 58.699 58.200 -0.086 0.000 1.062 7 S CB 1.257 64.403 63.200 -0.090 0.000 0.865 7 S HN 1.787 nan 8.310 nan 0.000 0.498 8 A N 5.409 128.202 122.820 -0.045 0.000 1.869 8 A HA -0.019 4.312 4.320 0.018 0.000 0.218 8 A C 2.528 180.089 177.584 -0.037 0.000 1.203 8 A CA 2.360 54.378 52.037 -0.032 0.000 0.638 8 A CB -1.786 17.204 19.000 -0.016 0.000 0.831 8 A HN 1.559 nan 8.150 nan 0.000 0.450 9 A N -1.459 121.339 122.820 -0.037 0.000 1.908 9 A HA -0.110 4.221 4.320 0.018 0.000 0.218 9 A C 2.314 179.870 177.584 -0.048 0.000 1.181 9 A CA 2.467 54.484 52.037 -0.034 0.000 0.627 9 A CB -1.418 17.564 19.000 -0.030 0.000 0.818 9 A HN 0.478 nan 8.150 nan 0.000 0.445 10 T N 0.008 114.516 114.554 -0.078 0.000 2.607 10 T HA -0.189 4.171 4.350 0.018 0.000 0.267 10 T C 1.847 176.484 174.700 -0.106 0.000 1.049 10 T CA 1.771 63.803 62.100 -0.114 0.000 1.162 10 T CB -0.436 68.316 68.868 -0.193 0.000 0.863 10 T HN 0.323 nan 8.240 nan 0.000 0.424 11 L N 0.928 122.090 121.223 -0.102 0.000 2.093 11 L HA 0.024 4.374 4.340 0.018 0.000 0.208 11 L C 2.492 179.343 176.870 -0.031 0.000 1.085 11 L CA 1.640 56.440 54.840 -0.067 0.000 0.755 11 L CB -0.421 41.616 42.059 -0.036 0.000 0.904 11 L HN 0.094 nan 8.230 nan 0.000 0.435 12 R N -0.572 119.912 120.500 -0.026 0.000 2.075 12 R HA -0.133 4.218 4.340 0.018 0.000 0.232 12 R C 1.911 178.212 176.300 0.002 0.000 1.126 12 R CA 1.409 57.503 56.100 -0.010 0.000 0.963 12 R CB -0.515 29.778 30.300 -0.011 0.000 0.858 12 R HN 0.412 nan 8.270 nan 0.000 0.435 13 D N 0.709 121.109 120.400 -0.000 0.000 2.104 13 D HA -0.152 4.498 4.640 0.018 0.000 0.194 13 D C 1.834 178.152 176.300 0.029 0.000 0.994 13 D CA 1.677 55.693 54.000 0.026 0.000 0.830 13 D CB -0.302 40.512 40.800 0.024 0.000 0.959 13 D HN 0.216 nan 8.370 nan 0.000 0.452 14 A N 0.558 123.372 122.820 -0.010 0.000 1.883 14 A HA -0.142 4.188 4.320 0.018 0.000 0.217 14 A C 2.438 180.022 177.584 -0.000 0.000 1.186 14 A CA 1.178 53.201 52.037 -0.023 0.000 0.624 14 A CB -0.843 18.127 19.000 -0.050 0.000 0.822 14 A HN 0.237 nan 8.150 nan 0.000 0.444 15 L N -0.816 120.412 121.223 0.009 0.000 2.156 15 L HA -0.122 4.229 4.340 0.018 0.000 0.208 15 L C 2.306 179.198 176.870 0.036 0.000 1.095 15 L CA 1.145 55.998 54.840 0.020 0.000 0.770 15 L CB -0.564 41.505 42.059 0.016 0.000 0.914 15 L HN 0.341 nan 8.230 nan 0.000 0.439 16 D N 0.348 120.773 120.400 0.041 0.000 2.116 16 D HA -0.220 4.431 4.640 0.018 0.000 0.193 16 D C 2.334 178.699 176.300 0.109 0.000 0.998 16 D CA 1.832 55.870 54.000 0.063 0.000 0.836 16 D CB 0.046 40.881 40.800 0.058 0.000 0.951 16 D HN 0.332 nan 8.370 nan 0.000 0.449 17 S N -0.726 115.049 115.700 0.124 0.000 2.374 17 S HA -0.170 4.310 4.470 0.018 0.000 0.227 17 S C 2.259 176.969 174.600 0.184 0.000 1.037 17 S CA 1.712 60.023 58.200 0.183 0.000 1.024 17 S CB -0.827 62.385 63.200 0.019 0.000 0.861 17 S HN 0.161 nan 8.310 nan 0.000 0.456 18 V N 1.658 121.628 119.914 0.093 0.000 2.591 18 V HA -0.033 4.097 4.120 0.018 0.000 0.249 18 V C 2.925 179.081 176.094 0.103 0.000 1.053 18 V CA 1.605 63.962 62.300 0.095 0.000 1.068 18 V CB -0.966 30.884 31.823 0.045 0.000 0.689 18 V HN 0.685 nan 8.190 nan 0.000 0.462 19 S N -0.111 115.637 115.700 0.081 0.000 2.419 19 S HA -0.149 4.332 4.470 0.018 0.000 0.233 19 S C 2.024 176.658 174.600 0.056 0.000 1.016 19 S CA 1.376 59.610 58.200 0.058 0.000 0.974 19 S CB -0.243 62.981 63.200 0.041 0.000 0.786 19 S HN 0.322 nan 8.310 nan 0.000 0.492 20 V N 1.465 121.431 119.914 0.086 0.000 2.370 20 V HA -0.196 3.934 4.120 0.018 0.000 0.252 20 V C 2.152 178.263 176.094 0.029 0.000 1.068 20 V CA 2.132 64.464 62.300 0.054 0.000 1.061 20 V CB -0.459 31.422 31.823 0.097 0.000 0.656 20 V HN 0.545 nan 8.190 nan 0.000 0.455 21 L N -1.155 120.119 121.223 0.085 0.000 2.500 21 L HA 0.247 4.597 4.340 0.018 0.000 0.219 21 L C 0.495 177.404 176.870 0.065 0.000 1.057 21 L CA 0.250 55.141 54.840 0.085 0.000 0.854 21 L CB 0.565 42.716 42.059 0.154 0.000 1.078 21 L HN 0.330 nan 8.230 nan 0.000 0.480 22 V N -5.251 114.700 119.914 0.061 0.000 3.040 22 V HA 0.503 4.634 4.120 0.018 0.000 0.312 22 V C -0.635 175.480 176.094 0.035 0.000 1.115 22 V CA -0.713 61.615 62.300 0.048 0.000 0.998 22 V CB 2.271 34.126 31.823 0.054 0.000 1.042 22 V HN -0.106 nan 8.190 nan 0.000 0.433 23 D N 0.789 121.206 120.400 0.028 0.000 2.407 23 D HA 0.189 4.839 4.640 0.018 0.000 0.208 23 D C 0.462 176.778 176.300 0.026 0.000 1.083 23 D CA 0.784 54.798 54.000 0.024 0.000 0.844 23 D CB 0.654 41.465 40.800 0.019 0.000 0.967 23 D HN 0.950 nan 8.370 nan 0.000 0.506 24 E N -0.023 120.194 120.200 0.028 0.000 2.383 24 E HA 0.534 4.894 4.350 0.018 0.000 0.275 24 E C -0.828 175.788 176.600 0.028 0.000 0.918 24 E CA -0.957 55.459 56.400 0.028 0.000 0.764 24 E CB 2.333 32.049 29.700 0.027 0.000 1.252 24 E HN 0.070 nan 8.360 nan 0.000 0.449 25 C N 0.053 119.368 119.300 0.025 0.000 3.318 25 C HA 0.688 5.158 4.460 0.018 0.000 0.322 25 C C -1.177 173.821 174.990 0.014 0.000 1.398 25 C CA -1.049 57.982 59.018 0.022 0.000 1.339 25 C CB 1.236 28.990 27.740 0.023 0.000 1.668 25 C HN 0.813 nan 8.230 nan 0.000 0.462 26 K N 1.372 121.777 120.400 0.008 0.000 2.183 26 K HA 0.678 5.009 4.320 0.018 0.000 0.274 26 K C -0.875 175.718 176.600 -0.013 0.000 1.009 26 K CA -0.127 56.159 56.287 -0.002 0.000 0.888 26 K CB 1.252 33.751 32.500 -0.002 0.000 1.078 26 K HN 0.612 nan 8.250 nan 0.000 0.459 27 I N 3.497 124.050 120.570 -0.029 0.000 2.354 27 I HA 0.291 4.471 4.170 0.018 0.000 0.292 27 I C 0.152 176.222 176.117 -0.079 0.000 0.989 27 I CA -1.058 60.212 61.300 -0.049 0.000 1.188 27 I CB 1.207 39.168 38.000 -0.065 0.000 1.342 27 I HN 0.289 nan 8.210 nan 0.000 0.457 28 R N 6.723 127.183 120.500 -0.067 0.000 2.254 28 R HA 0.471 4.821 4.340 0.018 0.000 0.318 28 R C -0.666 175.575 176.300 -0.099 0.000 1.031 28 R CA -0.613 55.445 56.100 -0.069 0.000 0.905 28 R CB 1.090 31.368 30.300 -0.037 0.000 1.050 28 R HN 0.595 nan 8.270 nan 0.000 0.456 29 L N 4.137 125.276 121.223 -0.140 0.000 2.494 29 L HA 0.328 4.679 4.340 0.018 0.000 0.251 29 L C -0.020 176.814 176.870 -0.060 0.000 1.119 29 L CA -0.334 54.389 54.840 -0.195 0.000 1.026 29 L CB 0.033 41.814 42.059 -0.464 0.000 1.370 29 L HN 0.441 nan 8.230 nan 0.000 0.426 30 N N 0.257 118.969 118.700 0.021 0.000 2.434 30 N HA 0.143 4.893 4.740 0.018 0.000 0.266 30 N C 0.815 176.388 175.510 0.106 0.000 1.223 30 N CA -0.700 52.373 53.050 0.040 0.000 0.972 30 N CB 1.161 39.660 38.487 0.020 0.000 1.207 30 N HN 0.344 nan 8.380 nan 0.000 0.525 31 E N 0.693 120.937 120.200 0.074 0.000 2.150 31 E HA -0.182 4.178 4.350 0.018 0.000 0.193 31 E C 0.216 176.906 176.600 0.150 0.000 0.985 31 E CA 1.158 57.611 56.400 0.088 0.000 0.814 31 E CB 0.018 29.753 29.700 0.059 0.000 0.752 31 E HN 0.599 nan 8.360 nan 0.000 0.466 32 E N 0.017 120.266 120.200 0.082 0.000 2.562 32 E HA 0.073 4.433 4.350 0.018 0.000 0.214 32 E C -0.336 176.208 176.600 -0.094 0.000 0.979 32 E CA -0.112 56.297 56.400 0.017 0.000 1.002 32 E CB 1.026 30.732 29.700 0.010 0.000 1.048 32 E HN 0.060 nan 8.360 nan 0.000 0.488 33 S N -0.167 115.467 115.700 -0.110 0.000 2.552 33 S HA 0.407 4.887 4.470 0.018 0.000 0.272 33 S C -1.282 173.247 174.600 -0.117 0.000 1.150 33 S CA -1.044 57.041 58.200 -0.191 0.000 0.849 33 S CB 1.441 64.590 63.200 -0.085 0.000 1.113 33 S HN 0.127 nan 8.310 nan 0.000 0.458 34 L N 2.497 123.660 121.223 -0.099 0.000 2.295 34 L HA 0.837 5.187 4.340 0.018 0.000 0.285 34 L C -0.340 176.536 176.870 0.009 0.000 1.035 34 L CA 0.074 54.931 54.840 0.028 0.000 0.806 34 L CB 1.543 43.709 42.059 0.179 0.000 1.214 34 L HN 1.086 nan 8.230 nan 0.000 0.426 35 S N 4.838 120.532 115.700 -0.010 0.000 2.569 35 S HA 0.765 5.245 4.470 0.018 0.000 0.280 35 S C -0.832 173.755 174.600 -0.022 0.000 1.111 35 S CA -0.808 57.379 58.200 -0.022 0.000 0.887 35 S CB 1.745 64.928 63.200 -0.029 0.000 1.095 35 S HN 0.556 nan 8.310 nan 0.000 0.476 36 I N 1.652 122.207 120.570 -0.025 0.000 2.534 36 I HA 0.536 4.717 4.170 0.018 0.000 0.288 36 I C -0.605 175.501 176.117 -0.018 0.000 1.077 36 I CA -0.797 60.493 61.300 -0.017 0.000 1.051 36 I CB 2.293 40.286 38.000 -0.010 0.000 1.234 36 I HN 0.870 nan 8.210 nan 0.000 0.425 37 R N 5.144 125.641 120.500 -0.006 0.000 2.628 37 R HA 0.980 5.330 4.340 0.018 0.000 0.288 37 R C -1.466 174.846 176.300 0.019 0.000 0.980 37 R CA -0.861 55.240 56.100 0.002 0.000 0.891 37 R CB 2.417 32.718 30.300 0.000 0.000 1.188 37 R HN 0.597 nan 8.270 nan 0.000 0.450 38 A N 1.881 124.722 122.820 0.035 0.000 2.594 38 A HA 0.652 4.983 4.320 0.018 0.000 0.295 38 A C -1.569 176.056 177.584 0.067 0.000 1.071 38 A CA -0.801 51.265 52.037 0.048 0.000 0.685 38 A CB 2.331 21.362 19.000 0.051 0.000 1.285 38 A HN 0.583 nan 8.150 nan 0.000 0.405 39 V N 1.757 121.709 119.914 0.063 0.000 2.815 39 V HA 0.628 4.758 4.120 0.018 0.000 0.314 39 V C -0.655 175.488 176.094 0.083 0.000 1.064 39 V CA -0.437 61.908 62.300 0.074 0.000 0.952 39 V CB 1.733 33.588 31.823 0.055 0.000 1.020 39 V HN 1.126 nan 8.190 nan 0.000 0.439 40 D N 5.133 125.599 120.400 0.108 0.000 2.377 40 D HA 0.298 4.948 4.640 0.018 0.000 0.245 40 D C -2.106 174.251 176.300 0.095 0.000 1.196 40 D CA -1.431 52.641 54.000 0.120 0.000 0.962 40 D CB 1.307 42.228 40.800 0.201 0.000 1.127 40 D HN 0.289 nan 8.370 nan 0.000 0.471 41 P HA -0.033 nan 4.420 nan 0.000 0.216 41 P C 1.112 178.452 177.300 0.067 0.000 1.153 41 P CA 2.160 65.299 63.100 0.066 0.000 0.848 41 P CB -0.087 31.648 31.700 0.059 0.000 0.787 42 A N -0.819 122.059 122.820 0.096 0.000 2.209 42 A HA -0.098 4.233 4.320 0.018 0.000 0.212 42 A C 0.603 178.213 177.584 0.044 0.000 1.158 42 A CA 0.529 52.617 52.037 0.084 0.000 0.742 42 A CB -1.220 17.864 19.000 0.140 0.000 0.790 42 A HN 0.158 nan 8.150 nan 0.000 0.472 43 N N -1.670 117.056 118.700 0.043 0.000 2.740 43 N HA -0.145 4.606 4.740 0.018 0.000 0.248 43 N C 0.546 176.039 175.510 -0.028 0.000 1.062 43 N CA 0.946 54.005 53.050 0.016 0.000 0.704 43 N CB -1.358 37.133 38.487 0.008 0.000 0.968 43 N HN 0.319 nan 8.380 nan 0.000 0.547 44 V N -1.600 118.272 119.914 -0.071 0.000 3.151 44 V HA 0.256 4.387 4.120 0.018 0.000 0.241 44 V C 1.473 177.422 176.094 -0.242 0.000 1.173 44 V CA 1.392 63.547 62.300 -0.241 0.000 1.154 44 V CB 0.953 32.451 31.823 -0.541 0.000 0.898 44 V HN 0.430 nan 8.190 nan 0.000 0.473 45 G N 0.071 108.811 108.800 -0.099 0.000 2.452 45 G HA2 0.703 4.673 3.960 0.018 0.000 0.324 45 G HA3 0.703 4.673 3.960 0.018 0.000 0.324 45 G C -1.030 173.933 174.900 0.105 0.000 1.214 45 G CA -0.436 44.688 45.100 0.040 0.000 0.947 45 G HN 0.071 nan 8.290 nan 0.000 0.478 46 M N 1.459 121.137 119.600 0.130 0.000 2.457 46 M HA 0.482 4.973 4.480 0.018 0.000 0.300 46 M C -1.130 175.293 176.300 0.205 0.000 1.141 46 M CA -0.971 54.410 55.300 0.136 0.000 0.901 46 M CB 2.817 35.471 32.600 0.090 0.000 1.687 46 M HN 0.374 nan 8.290 nan 0.000 0.449 47 V N 1.869 121.877 119.914 0.156 0.000 2.735 47 V HA 0.631 4.762 4.120 0.018 0.000 0.310 47 V C -1.833 174.254 176.094 -0.011 0.000 1.061 47 V CA -0.205 62.139 62.300 0.074 0.000 0.913 47 V CB 2.209 34.093 31.823 0.102 0.000 1.005 47 V HN 0.865 nan 8.190 nan 0.000 0.428 48 D N 4.757 125.107 120.400 -0.084 0.000 2.476 48 D HA 0.361 5.012 4.640 0.018 0.000 0.251 48 D C -1.366 174.853 176.300 -0.135 0.000 1.291 48 D CA -0.236 53.719 54.000 -0.074 0.000 0.939 48 D CB 1.734 42.511 40.800 -0.038 0.000 1.221 48 D HN 0.511 nan 8.370 nan 0.000 0.567 49 L N 2.961 124.113 121.223 -0.118 0.000 2.317 49 L HA 0.705 5.056 4.340 0.018 0.000 0.281 49 L C -0.878 175.938 176.870 -0.091 0.000 1.024 49 L CA 0.072 54.831 54.840 -0.134 0.000 0.810 49 L CB 1.999 43.992 42.059 -0.110 0.000 1.240 49 L HN 0.249 nan 8.230 nan 0.000 0.427 50 T N 6.195 120.689 114.554 -0.099 0.000 2.840 50 T HA 0.532 4.892 4.350 0.018 0.000 0.287 50 T C -1.217 173.439 174.700 -0.073 0.000 0.991 50 T CA -0.173 61.884 62.100 -0.072 0.000 0.964 50 T CB 1.182 70.008 68.868 -0.070 0.000 0.954 50 T HN 0.491 nan 8.240 nan 0.000 0.438 51 L N 3.810 125.007 121.223 -0.043 0.000 2.345 51 L HA 0.482 4.833 4.340 0.018 0.000 0.274 51 L C -0.233 176.632 176.870 -0.008 0.000 0.999 51 L CA -0.589 54.228 54.840 -0.038 0.000 0.849 51 L CB 1.026 43.074 42.059 -0.019 0.000 1.220 51 L HN 0.613 nan 8.230 nan 0.000 0.422 52 D N 3.076 123.451 120.400 -0.041 0.000 2.449 52 D HA 0.178 4.829 4.640 0.018 0.000 0.236 52 D C 1.368 177.656 176.300 -0.020 0.000 1.149 52 D CA 0.932 54.901 54.000 -0.051 0.000 0.878 52 D CB 1.532 42.308 40.800 -0.040 0.000 1.198 52 D HN 0.730 nan 8.370 nan 0.000 0.446 53 A N 3.382 126.115 122.820 -0.145 0.000 1.997 53 A HA -0.188 4.142 4.320 0.018 0.000 0.221 53 A C 2.107 179.767 177.584 0.126 0.000 1.172 53 A CA 2.061 54.005 52.037 -0.156 0.000 0.645 53 A CB -0.953 17.979 19.000 -0.112 0.000 0.813 53 A HN 0.677 nan 8.150 nan 0.000 0.454 54 A N -0.630 122.227 122.820 0.063 0.000 2.121 54 A HA 0.287 4.618 4.320 0.018 0.000 0.218 54 A C 2.230 179.846 177.584 0.053 0.000 1.154 54 A CA 1.492 53.565 52.037 0.060 0.000 0.679 54 A CB -0.655 18.356 19.000 0.018 0.000 0.795 54 A HN 1.060 nan 8.150 nan 0.000 0.458 55 A N -1.313 121.526 122.820 0.032 0.000 2.168 55 A HA 0.357 4.688 4.320 0.018 0.000 0.215 55 A C 0.519 177.972 177.584 -0.217 0.000 1.152 55 A CA 0.184 52.143 52.037 -0.130 0.000 0.716 55 A CB -0.338 18.501 19.000 -0.268 0.000 0.794 55 A HN 0.366 nan 8.150 nan 0.000 0.465 56 F N -0.699 119.232 119.950 -0.031 0.000 2.403 56 F HA 0.340 4.877 4.527 0.016 0.000 0.326 56 F C 1.399 177.201 175.800 0.004 0.000 1.081 56 F CA -0.707 57.297 58.000 0.007 0.000 1.041 56 F CB 0.991 40.039 39.000 0.081 0.000 1.234 56 F HN 0.055 nan 8.300 nan 0.000 0.503 57 E N 0.009 120.315 120.200 0.176 0.000 2.230 57 E HA -0.014 4.347 4.350 0.018 0.000 0.192 57 E C 0.259 176.932 176.600 0.122 0.000 0.987 57 E CA 0.568 57.026 56.400 0.098 0.000 0.841 57 E CB 0.251 29.973 29.700 0.036 0.000 0.783 57 E HN 0.321 nan 8.360 nan 0.000 0.481 58 S N -0.721 115.082 115.700 0.172 0.000 2.543 58 S HA 0.448 4.928 4.470 0.018 0.000 0.271 58 S C -2.002 172.659 174.600 0.103 0.000 1.148 58 S CA -0.760 57.505 58.200 0.108 0.000 0.914 58 S CB 1.115 64.334 63.200 0.032 0.000 1.096 58 S HN 0.158 nan 8.310 nan 0.000 0.471 59 Y N 2.430 122.646 120.300 -0.141 0.000 2.401 59 Y HA 0.632 5.192 4.550 0.017 0.000 0.330 59 Y C -1.124 174.635 175.900 -0.235 0.000 1.071 59 Y CA -0.338 57.560 58.100 -0.337 0.000 1.049 59 Y CB 1.612 39.735 38.460 -0.561 0.000 1.239 59 Y HN 0.793 nan 8.280 nan 0.000 0.437 60 E N 4.825 124.558 120.200 -0.778 0.000 2.294 60 E HA 0.743 5.104 4.350 0.018 0.000 0.272 60 E C -1.973 174.221 176.600 -0.676 0.000 0.896 60 E CA -0.615 55.452 56.400 -0.556 0.000 0.802 60 E CB 1.315 30.825 29.700 -0.318 0.000 1.267 60 E HN 0.798 nan 8.360 nan 0.000 0.406 61 A N 3.783 126.190 122.820 -0.689 0.000 2.549 61 A HA 0.549 4.880 4.320 0.018 0.000 0.297 61 A C -0.966 176.255 177.584 -0.604 0.000 1.061 61 A CA -0.627 51.098 52.037 -0.520 0.000 0.690 61 A CB 1.187 19.988 19.000 -0.332 0.000 1.287 61 A HN 0.714 nan 8.150 nan 0.000 0.402 62 H N 0.931 119.996 119.070 -0.010 0.000 2.575 62 H HA 0.365 4.932 4.556 0.017 0.000 0.256 62 H C 1.198 176.524 175.328 -0.004 0.000 1.162 62 H CA 0.451 56.497 56.048 -0.003 0.000 0.969 62 H CB 0.936 30.696 29.762 -0.004 0.000 1.796 62 H HN 1.640 nan 8.280 nan 0.000 0.607 63 G N 0.587 109.410 108.800 0.039 0.000 2.159 63 G HA2 -0.233 3.738 3.960 0.018 0.000 0.227 63 G HA3 -0.233 3.738 3.960 0.018 0.000 0.227 63 G C 0.813 175.716 174.900 0.004 0.000 0.986 63 G CA -0.113 45.002 45.100 0.024 0.000 0.651 63 G HN 0.705 nan 8.290 nan 0.000 0.523 64 G N -1.147 107.649 108.800 -0.007 0.000 2.653 64 G HA2 0.611 4.581 3.960 0.018 0.000 0.265 64 G HA3 0.611 4.581 3.960 0.018 0.000 0.265 64 G C -0.215 174.651 174.900 -0.055 0.000 1.237 64 G CA 0.338 45.425 45.100 -0.022 0.000 0.946 64 G HN 1.115 nan 8.290 nan 0.000 0.522 65 V N 0.586 120.474 119.914 -0.043 0.000 2.709 65 V HA 0.561 4.692 4.120 0.018 0.000 0.308 65 V C 0.031 176.100 176.094 -0.040 0.000 1.062 65 V CA -0.560 61.711 62.300 -0.049 0.000 0.901 65 V CB 1.394 33.201 31.823 -0.026 0.000 1.003 65 V HN 0.843 nan 8.190 nan 0.000 0.425 66 I N 0.755 121.295 120.570 -0.049 0.000 2.892 66 I HA 1.027 5.207 4.170 0.018 0.000 0.306 66 I C 0.119 176.230 176.117 -0.010 0.000 1.078 66 I CA -0.788 60.498 61.300 -0.024 0.000 1.032 66 I CB 2.561 40.547 38.000 -0.024 0.000 1.229 66 I HN 0.672 nan 8.210 nan 0.000 0.435 67 G N 3.364 112.169 108.800 0.007 0.000 2.417 67 G HA2 0.633 4.604 3.960 0.018 0.000 0.320 67 G HA3 0.633 4.604 3.960 0.018 0.000 0.320 67 G C -1.106 173.809 174.900 0.025 0.000 1.204 67 G CA -0.560 44.548 45.100 0.014 0.000 0.923 67 G HN 0.499 nan 8.290 nan 0.000 0.466 68 V N 2.297 122.227 119.914 0.027 0.000 2.823 68 V HA 0.357 4.487 4.120 0.018 0.000 0.312 68 V C -0.255 175.861 176.094 0.036 0.000 1.072 68 V CA -1.372 60.950 62.300 0.037 0.000 0.937 68 V CB 2.175 34.022 31.823 0.040 0.000 1.013 68 V HN 0.748 nan 8.190 nan 0.000 0.430 69 N N 2.469 121.196 118.700 0.044 0.000 2.406 69 N HA 0.034 4.784 4.740 0.018 0.000 0.265 69 N C 0.557 176.085 175.510 0.031 0.000 1.203 69 N CA 0.030 53.104 53.050 0.039 0.000 0.945 69 N CB 0.997 39.514 38.487 0.049 0.000 1.165 69 N HN 0.730 nan 8.380 nan 0.000 0.485 70 L N 3.833 125.071 121.223 0.025 0.000 2.179 70 L HA 0.009 4.359 4.340 0.018 0.000 0.208 70 L C 1.848 178.724 176.870 0.010 0.000 1.096 70 L CA 1.324 56.175 54.840 0.020 0.000 0.779 70 L CB -0.300 41.773 42.059 0.024 0.000 0.922 70 L HN 0.462 nan 8.230 nan 0.000 0.443 71 S N -0.288 115.419 115.700 0.012 0.000 2.382 71 S HA -0.181 4.299 4.470 0.018 0.000 0.228 71 S C 2.035 176.630 174.600 -0.009 0.000 1.027 71 S CA 1.265 59.468 58.200 0.004 0.000 0.991 71 S CB -0.410 62.795 63.200 0.009 0.000 0.823 71 S HN 0.404 nan 8.310 nan 0.000 0.469 72 R N 1.618 122.116 120.500 -0.004 0.000 2.075 72 R HA 0.090 4.440 4.340 0.018 0.000 0.232 72 R C 2.131 178.368 176.300 -0.105 0.000 1.126 72 R CA 1.027 57.109 56.100 -0.029 0.000 0.963 72 R CB -1.019 29.302 30.300 0.036 0.000 0.858 72 R HN 0.411 nan 8.270 nan 0.000 0.435 73 L N 0.815 122.001 121.223 -0.063 0.000 2.141 73 L HA -0.014 4.336 4.340 0.018 0.000 0.209 73 L C 1.845 178.667 176.870 -0.079 0.000 1.094 73 L CA 1.832 56.623 54.840 -0.082 0.000 0.763 73 L CB -0.492 41.559 42.059 -0.014 0.000 0.908 73 L HN 0.297 nan 8.230 nan 0.000 0.437 74 E N -0.359 119.813 120.200 -0.048 0.000 2.051 74 E HA -0.255 4.106 4.350 0.018 0.000 0.192 74 E C 2.064 178.630 176.600 -0.056 0.000 0.991 74 E CA 1.541 57.918 56.400 -0.038 0.000 0.799 74 E CB -0.045 29.646 29.700 -0.016 0.000 0.748 74 E HN 0.627 nan 8.360 nan 0.000 0.449 75 E N -0.066 120.092 120.200 -0.070 0.000 2.058 75 E HA -0.192 4.168 4.350 0.018 0.000 0.194 75 E C 2.197 178.729 176.600 -0.113 0.000 0.997 75 E CA 1.396 57.751 56.400 -0.074 0.000 0.801 75 E CB 0.088 29.746 29.700 -0.071 0.000 0.746 75 E HN 0.106 nan 8.360 nan 0.000 0.450 76 V N 1.349 121.137 119.914 -0.210 0.000 2.255 76 V HA -0.292 3.838 4.120 0.018 0.000 0.247 76 V C 2.402 178.424 176.094 -0.121 0.000 1.051 76 V CA 1.920 64.064 62.300 -0.259 0.000 1.018 76 V CB -0.926 30.588 31.823 -0.514 0.000 0.641 76 V HN 0.315 nan 8.190 nan 0.000 0.445 77 A N 0.755 123.522 122.820 -0.088 0.000 2.024 77 A HA -0.096 4.235 4.320 0.018 0.000 0.220 77 A C 2.355 179.921 177.584 -0.029 0.000 1.164 77 A CA 1.803 53.816 52.037 -0.040 0.000 0.643 77 A CB -1.168 17.817 19.000 -0.024 0.000 0.806 77 A HN 0.581 nan 8.150 nan 0.000 0.451 78 G N -0.772 108.006 108.800 -0.036 0.000 2.448 78 G HA2 -0.173 3.798 3.960 0.018 0.000 0.219 78 G HA3 -0.173 3.798 3.960 0.018 0.000 0.219 78 G C 1.377 176.268 174.900 -0.015 0.000 1.127 78 G CA 1.017 46.103 45.100 -0.023 0.000 0.766 78 G HN 0.447 nan 8.290 nan 0.000 0.552 79 M N 0.924 120.513 119.600 -0.017 0.000 2.460 79 M HA 0.184 4.675 4.480 0.018 0.000 0.263 79 M C 1.763 178.066 176.300 0.006 0.000 1.071 79 M CA 0.214 55.514 55.300 -0.002 0.000 1.096 79 M CB -0.917 31.687 32.600 0.006 0.000 1.408 79 M HN 0.234 nan 8.290 nan 0.000 0.463 84 D N 0.712 121.117 120.400 0.008 0.000 2.360 84 D HA 0.361 5.011 4.640 0.018 0.000 0.242 84 D C 0.720 177.027 176.300 0.012 0.000 1.184 84 D CA 0.231 54.244 54.000 0.022 0.000 0.930 84 D CB 1.692 42.511 40.800 0.032 0.000 1.161 84 D HN 0.139 nan 8.370 nan 0.000 0.447 85 L N 1.003 122.242 121.223 0.027 0.000 2.360 85 L HA 0.463 4.813 4.340 0.018 0.000 0.271 85 L C 0.257 177.127 176.870 0.001 0.000 1.057 85 L CA -0.748 54.077 54.840 -0.026 0.000 0.803 85 L CB 1.061 43.070 42.059 -0.083 0.000 1.207 85 L HN 0.124 nan 8.230 nan 0.000 0.445 86 I N 0.873 121.409 120.570 -0.057 0.000 2.378 86 I HA 0.252 4.433 4.170 0.018 0.000 0.291 86 I C -0.770 175.301 176.117 -0.076 0.000 0.992 86 I CA -0.636 60.671 61.300 0.011 0.000 1.154 86 I CB 1.474 39.487 38.000 0.022 0.000 1.315 86 I HN 0.522 nan 8.210 nan 0.000 0.448 87 H N 6.372 125.464 119.070 0.037 0.000 2.552 87 H HA 0.513 5.079 4.556 0.017 0.000 0.311 87 H C -0.744 174.592 175.328 0.014 0.000 1.071 87 H CA -0.176 55.883 56.048 0.018 0.000 1.307 87 H CB 1.027 30.792 29.762 0.005 0.000 1.416 87 H HN 0.349 nan 8.280 nan 0.000 0.464 88 L N 3.922 125.161 121.223 0.027 0.000 2.305 88 L HA 0.473 4.824 4.340 0.018 0.000 0.284 88 L C -0.400 176.365 176.870 -0.176 0.000 1.013 88 L CA -0.482 54.359 54.840 0.003 0.000 0.819 88 L CB 1.510 43.626 42.059 0.095 0.000 1.227 88 L HN 0.613 nan 8.230 nan 0.000 0.417 89 T N 3.539 118.059 114.554 -0.055 0.000 2.879 89 T HA 0.445 4.806 4.350 0.018 0.000 0.290 89 T C -0.743 173.981 174.700 0.040 0.000 0.993 89 T CA -0.464 61.585 62.100 -0.085 0.000 0.975 89 T CB 2.128 70.975 68.868 -0.036 0.000 0.981 89 T HN 0.254 nan 8.240 nan 0.000 0.439 90 L N 2.725 124.000 121.223 0.087 0.000 2.312 90 L HA 0.590 4.940 4.340 0.018 0.000 0.281 90 L C -0.372 176.548 176.870 0.083 0.000 1.070 90 L CA -0.173 54.756 54.840 0.148 0.000 0.805 90 L CB 0.953 43.161 42.059 0.247 0.000 1.174 90 L HN 0.506 nan 8.230 nan 0.000 0.434 91 D N 3.654 124.096 120.400 0.070 0.000 2.485 91 D HA 0.122 4.773 4.640 0.018 0.000 0.221 91 D C 0.652 176.981 176.300 0.049 0.000 1.112 91 D CA -0.013 54.016 54.000 0.048 0.000 0.911 91 D CB 0.756 41.578 40.800 0.036 0.000 1.019 91 D HN 0.703 nan 8.370 nan 0.000 0.516 92 E N 1.751 121.981 120.200 0.050 0.000 2.265 92 E HA -0.170 4.190 4.350 0.018 0.000 0.196 92 E C 1.015 177.633 176.600 0.030 0.000 0.996 92 E CA 0.858 57.284 56.400 0.043 0.000 0.832 92 E CB 0.510 30.236 29.700 0.044 0.000 0.756 92 E HN 0.636 nan 8.360 nan 0.000 0.491 93 E N -0.024 120.192 120.200 0.026 0.000 2.028 93 E HA -0.109 4.251 4.350 0.018 0.000 0.190 93 E C 2.132 178.743 176.600 0.017 0.000 0.984 93 E CA 1.664 58.075 56.400 0.018 0.000 0.800 93 E CB 0.020 29.729 29.700 0.014 0.000 0.758 93 E HN 0.258 nan 8.360 nan 0.000 0.448 94 T N -1.457 113.109 114.554 0.019 0.000 3.100 94 T HA 0.081 4.441 4.350 0.018 0.000 0.253 94 T C 0.441 175.155 174.700 0.023 0.000 1.118 94 T CA -0.320 61.790 62.100 0.018 0.000 1.058 94 T CB 0.220 69.097 68.868 0.015 0.000 0.953 94 T HN -0.041 nan 8.240 nan 0.000 0.515 95 R N 1.160 121.678 120.500 0.029 0.000 3.267 95 R HA -0.094 4.257 4.340 0.018 0.000 0.254 95 R C -0.877 175.448 176.300 0.041 0.000 0.993 95 R CA 0.627 56.748 56.100 0.034 0.000 0.670 95 R CB -2.399 27.917 30.300 0.028 0.000 1.125 95 R HN 0.602 nan 8.270 nan 0.000 0.434 96 K N 0.296 120.725 120.400 0.049 0.000 2.426 96 K HA 0.488 4.819 4.320 0.018 0.000 0.251 96 K C -0.399 176.250 176.600 0.082 0.000 0.941 96 K CA -1.212 55.111 56.287 0.059 0.000 0.808 96 K CB 2.135 34.661 32.500 0.043 0.000 1.265 96 K HN -0.043 nan 8.250 nan 0.000 0.432 97 L N 2.548 123.834 121.223 0.106 0.000 2.257 97 L HA 0.308 4.658 4.340 0.018 0.000 0.290 97 L C -0.640 176.313 176.870 0.138 0.000 1.044 97 L CA -0.195 54.725 54.840 0.134 0.000 0.810 97 L CB 0.671 42.822 42.059 0.155 0.000 1.193 97 L HN 0.539 nan 8.230 nan 0.000 0.425 98 N N 4.652 123.422 118.700 0.116 0.000 2.434 98 N HA 0.486 5.236 4.740 0.018 0.000 0.272 98 N C -1.171 174.418 175.510 0.131 0.000 1.040 98 N CA -0.201 52.917 53.050 0.114 0.000 0.956 98 N CB 0.633 39.162 38.487 0.069 0.000 1.108 98 N HN 0.577 nan 8.380 nan 0.000 0.481 99 I N 2.505 123.174 120.570 0.166 0.000 2.378 99 I HA 0.393 4.573 4.170 0.018 0.000 0.291 99 I C 0.118 176.324 176.117 0.148 0.000 0.992 99 I CA -0.744 60.646 61.300 0.150 0.000 1.154 99 I CB 1.605 39.683 38.000 0.131 0.000 1.315 99 I HN 0.413 nan 8.210 nan 0.000 0.448 100 R N 7.145 127.731 120.500 0.145 0.000 2.561 100 R HA 0.748 5.098 4.340 0.018 0.000 0.297 100 R C -1.669 174.724 176.300 0.155 0.000 0.969 100 R CA -0.577 55.593 56.100 0.117 0.000 0.879 100 R CB 1.531 31.861 30.300 0.049 0.000 1.178 100 R HN 0.649 nan 8.270 nan 0.000 0.445 101 I N 4.954 125.590 120.570 0.110 0.000 2.503 101 I HA 0.211 4.391 4.170 0.018 0.000 0.282 101 I C -0.393 175.766 176.117 0.070 0.000 1.059 101 I CA -0.557 60.811 61.300 0.114 0.000 1.081 101 I CB 1.656 39.703 38.000 0.078 0.000 1.210 101 I HN 0.814 nan 8.210 nan 0.000 0.450 102 D N 4.214 124.652 120.400 0.063 0.000 3.798 102 D HA -0.218 4.432 4.640 0.018 0.000 0.150 102 D C 1.511 177.809 176.300 -0.003 0.000 0.953 102 D CA 2.114 56.128 54.000 0.023 0.000 1.089 102 D CB -0.756 40.061 40.800 0.029 0.000 0.535 102 D HN 0.731 nan 8.370 nan 0.000 0.563 103 G N -0.552 108.250 108.800 0.005 0.000 2.985 103 G HA2 0.239 4.210 3.960 0.018 0.000 0.209 103 G HA3 0.239 4.210 3.960 0.018 0.000 0.209 103 G C 0.433 175.340 174.900 0.013 0.000 1.165 103 G CA 0.202 45.301 45.100 -0.001 0.000 0.776 103 G HN 0.375 nan 8.290 nan 0.000 0.541 104 L N 1.950 123.191 121.223 0.030 0.000 2.315 104 L HA 0.545 4.895 4.340 0.018 0.000 0.283 104 L C -0.483 176.430 176.870 0.072 0.000 1.089 104 L CA -0.141 54.731 54.840 0.053 0.000 0.833 104 L CB 1.330 43.428 42.059 0.066 0.000 1.170 104 L HN -0.148 nan 8.230 nan 0.000 0.442 105 S N 5.029 120.772 115.700 0.072 0.000 2.552 105 S HA 0.403 4.884 4.470 0.018 0.000 0.314 105 S C -1.290 173.378 174.600 0.113 0.000 1.099 105 S CA -0.324 57.926 58.200 0.082 0.000 1.070 105 S CB 0.773 63.994 63.200 0.035 0.000 0.998 105 S HN 0.512 nan 8.310 nan 0.000 0.474 106 Y N 2.454 122.770 120.300 0.026 0.000 2.341 106 Y HA 0.461 5.015 4.550 0.007 0.000 0.338 106 Y C -0.354 175.564 175.900 0.031 0.000 0.965 106 Y CA -0.399 57.718 58.100 0.028 0.000 1.108 106 Y CB 1.189 39.668 38.460 0.033 0.000 1.180 106 Y HN 0.492 nan 8.280 nan 0.000 0.458 107 T N 7.919 122.366 114.554 -0.179 0.000 2.756 107 T HA 0.364 4.725 4.350 0.018 0.000 0.290 107 T C -1.136 173.538 174.700 -0.044 0.000 0.985 107 T CA -0.483 61.596 62.100 -0.036 0.000 0.955 107 T CB 0.698 69.525 68.868 -0.068 0.000 0.930 107 T HN 0.599 nan 8.240 nan 0.000 0.451 108 L N 3.654 124.974 121.223 0.163 0.000 2.305 108 L HA 0.797 5.148 4.340 0.018 0.000 0.284 108 L C 0.086 177.030 176.870 0.123 0.000 1.013 108 L CA -0.593 54.390 54.840 0.239 0.000 0.819 108 L CB 0.705 42.950 42.059 0.311 0.000 1.227 108 L HN 0.693 nan 8.230 nan 0.000 0.417 109 A N 6.185 129.057 122.820 0.086 0.000 2.454 109 A HA 0.436 4.767 4.320 0.018 0.000 0.260 109 A C 0.009 177.631 177.584 0.063 0.000 1.106 109 A CA -0.426 51.646 52.037 0.057 0.000 0.780 109 A CB -0.069 18.953 19.000 0.037 0.000 1.044 109 A HN 0.820 nan 8.150 nan 0.000 0.498 110 L N 2.152 123.408 121.223 0.055 0.000 2.472 110 L HA 0.302 4.653 4.340 0.018 0.000 0.260 110 L C 0.110 177.003 176.870 0.038 0.000 1.209 110 L CA 0.017 54.886 54.840 0.049 0.000 0.817 110 L CB 0.434 42.519 42.059 0.044 0.000 1.106 110 L HN 0.554 nan 8.230 nan 0.000 0.479 111 I N 0.376 120.967 120.570 0.034 0.000 2.493 111 I HA 0.147 4.327 4.170 0.018 0.000 0.298 111 I C -0.065 176.065 176.117 0.022 0.000 0.998 111 I CA -0.740 60.577 61.300 0.028 0.000 1.137 111 I CB 1.802 39.818 38.000 0.028 0.000 1.310 111 I HN 0.521 nan 8.210 nan 0.000 0.445 112 D N 8.164 128.575 120.400 0.019 0.000 2.472 112 D HA 0.016 4.666 4.640 0.018 0.000 0.248 112 D C -1.524 174.785 176.300 0.014 0.000 1.174 112 D CA -1.478 52.531 54.000 0.015 0.000 0.883 112 D CB 1.367 42.175 40.800 0.014 0.000 1.149 112 D HN 0.226 nan 8.370 nan 0.000 0.488 113 P HA -0.119 nan 4.420 nan 0.000 0.219 113 P C 0.589 177.895 177.300 0.010 0.000 1.146 113 P CA 0.714 63.820 63.100 0.010 0.000 0.808 113 P CB 0.357 32.060 31.700 0.005 0.000 0.779 114 D N -0.954 119.452 120.400 0.010 0.000 2.378 114 D HA -0.067 4.584 4.640 0.018 0.000 0.222 114 D C 1.763 178.070 176.300 0.012 0.000 0.980 114 D CA 0.937 54.943 54.000 0.010 0.000 0.907 114 D CB -0.399 40.407 40.800 0.009 0.000 0.899 114 D HN 0.147 nan 8.370 nan 0.000 0.527 115 S N -0.857 114.851 115.700 0.013 0.000 2.540 115 S HA 0.206 4.687 4.470 0.018 0.000 0.218 115 S C 0.575 175.185 174.600 0.016 0.000 0.977 115 S CA -0.385 57.824 58.200 0.014 0.000 0.918 115 S CB 0.314 63.523 63.200 0.015 0.000 0.806 115 S HN 0.020 nan 8.310 nan 0.000 0.496 116 I N 1.856 122.436 120.570 0.016 0.000 2.648 116 I HA 0.461 4.641 4.170 0.018 0.000 0.304 116 I C 0.052 176.180 176.117 0.018 0.000 1.009 116 I CA -1.308 60.003 61.300 0.018 0.000 1.114 116 I CB 1.358 39.369 38.000 0.018 0.000 1.293 116 I HN -0.031 nan 8.210 nan 0.000 0.449 117 R N 4.216 124.729 120.500 0.021 0.000 2.494 117 R HA -0.114 4.236 4.340 0.018 0.000 0.291 117 R C -0.101 176.211 176.300 0.020 0.000 0.953 117 R CA 0.451 56.565 56.100 0.023 0.000 1.098 117 R CB -0.004 30.313 30.300 0.029 0.000 0.911 117 R HN 0.577 nan 8.270 nan 0.000 0.407 118 Q N 3.023 122.834 119.800 0.018 0.000 2.308 118 Q HA -0.119 4.231 4.340 0.018 0.000 0.313 118 Q C -0.697 175.314 176.000 0.018 0.000 1.075 118 Q CA 0.736 56.549 55.803 0.016 0.000 0.995 118 Q CB 0.449 29.196 28.738 0.015 0.000 1.107 118 Q HN 0.608 nan 8.270 nan 0.000 0.380 119 E N 5.631 125.841 120.200 0.016 0.000 2.414 119 E HA 0.072 4.432 4.350 0.018 0.000 0.263 119 E C -2.024 174.588 176.600 0.019 0.000 1.000 119 E CA -1.049 55.361 56.400 0.017 0.000 0.914 119 E CB 0.344 30.050 29.700 0.011 0.000 0.948 119 E HN 0.510 nan 8.360 nan 0.000 0.444 120 P HA 0.102 nan 4.420 nan 0.000 0.281 120 P C -0.931 176.382 177.300 0.023 0.000 1.264 120 P CA -0.494 62.621 63.100 0.025 0.000 0.824 120 P CB 0.867 32.587 31.700 0.033 0.000 1.092 121 D N 1.246 121.660 120.400 0.023 0.000 2.313 121 D HA 0.223 4.874 4.640 0.018 0.000 0.239 121 D C -0.138 176.181 176.300 0.031 0.000 1.142 121 D CA -0.416 53.598 54.000 0.024 0.000 0.847 121 D CB 0.169 40.982 40.800 0.022 0.000 1.082 121 D HN 0.203 nan 8.370 nan 0.000 0.480 122 I N 6.630 127.221 120.570 0.034 0.000 2.329 122 I HA 0.119 4.300 4.170 0.018 0.000 0.295 122 I C -1.621 174.526 176.117 0.049 0.000 1.109 122 I CA -1.529 59.798 61.300 0.046 0.000 1.297 122 I CB 0.664 38.694 38.000 0.050 0.000 1.433 122 I HN 0.187 nan 8.210 nan 0.000 0.509 123 P HA 0.027 nan 4.420 nan 0.000 0.265 123 P C -0.684 176.655 177.300 0.064 0.000 1.193 123 P CA -0.105 63.029 63.100 0.058 0.000 0.765 123 P CB 0.777 32.519 31.700 0.069 0.000 0.823 124 D N 2.534 122.965 120.400 0.051 0.000 2.348 124 D HA 0.278 4.929 4.640 0.018 0.000 0.253 124 D C 0.286 176.616 176.300 0.050 0.000 1.161 124 D CA 0.230 54.256 54.000 0.045 0.000 0.876 124 D CB 0.576 41.391 40.800 0.024 0.000 1.160 124 D HN 0.265 nan 8.370 nan 0.000 0.459 125 L N 1.711 122.965 121.223 0.053 0.000 2.319 125 L HA 0.364 4.715 4.340 0.018 0.000 0.267 125 L C 0.074 176.942 176.870 -0.003 0.000 1.011 125 L CA -0.800 54.064 54.840 0.040 0.000 0.818 125 L CB 1.674 43.776 42.059 0.071 0.000 1.316 125 L HN 0.106 nan 8.230 nan 0.000 0.432 126 D N 2.149 122.520 120.400 -0.049 0.000 3.068 126 D HA 0.300 4.950 4.640 0.018 0.000 0.327 126 D C 0.091 176.326 176.300 -0.108 0.000 1.361 126 D CA -0.126 53.838 54.000 -0.061 0.000 0.877 126 D CB 0.363 41.132 40.800 -0.051 0.000 1.088 126 D HN 0.165 nan 8.370 nan 0.000 0.489 127 L N 0.533 121.688 121.223 -0.113 0.000 2.483 127 L HA 0.144 4.494 4.340 0.018 0.000 0.275 127 L C 1.810 178.619 176.870 -0.102 0.000 1.220 127 L CA -0.152 54.593 54.840 -0.159 0.000 0.833 127 L CB 0.605 42.604 42.059 -0.099 0.000 1.102 127 L HN 0.124 nan 8.230 nan 0.000 0.490 128 A N 2.415 125.171 122.820 -0.106 0.000 1.929 128 A HA 0.189 4.520 4.320 0.018 0.000 0.216 128 A C 0.996 178.557 177.584 -0.038 0.000 1.176 128 A CA 1.277 53.274 52.037 -0.067 0.000 0.628 128 A CB -0.118 18.846 19.000 -0.059 0.000 0.816 128 A HN 0.768 nan 8.150 nan 0.000 0.444 129 A N -0.786 122.017 122.820 -0.029 0.000 2.337 129 A HA 0.653 4.984 4.320 0.018 0.000 0.331 129 A C -0.560 176.996 177.584 -0.047 0.000 1.137 129 A CA -0.567 51.454 52.037 -0.026 0.000 0.807 129 A CB 0.661 19.659 19.000 -0.004 0.000 1.250 129 A HN 0.365 nan 8.150 nan 0.000 0.468 130 N N 0.078 118.739 118.700 -0.066 0.000 2.454 130 N HA 0.618 5.368 4.740 0.018 0.000 0.291 130 N C -1.880 173.555 175.510 -0.126 0.000 1.079 130 N CA -0.263 52.742 53.050 -0.075 0.000 0.893 130 N CB 1.023 39.485 38.487 -0.042 0.000 1.512 130 N HN 0.444 nan 8.380 nan 0.000 0.497 131 I N 2.915 123.368 120.570 -0.196 0.000 2.466 131 I HA 0.372 4.552 4.170 0.018 0.000 0.289 131 I C -0.816 175.194 176.117 -0.180 0.000 1.026 131 I CA -0.849 60.287 61.300 -0.272 0.000 1.078 131 I CB 2.044 39.663 38.000 -0.635 0.000 1.249 131 I HN 0.181 nan 8.210 nan 0.000 0.429 132 V N 6.956 126.810 119.914 -0.099 0.000 2.398 132 V HA 0.734 4.865 4.120 0.018 0.000 0.286 132 V C -0.366 175.720 176.094 -0.013 0.000 1.026 132 V CA -0.541 61.737 62.300 -0.037 0.000 0.868 132 V CB 1.440 33.256 31.823 -0.011 0.000 0.982 132 V HN 0.611 nan 8.190 nan 0.000 0.443 133 L N 2.111 123.349 121.223 0.026 0.000 2.540 133 L HA 0.750 5.100 4.340 0.018 0.000 0.256 133 L C -0.505 176.441 176.870 0.127 0.000 1.001 133 L CA -0.696 54.203 54.840 0.097 0.000 0.843 133 L CB 1.836 43.974 42.059 0.132 0.000 1.436 133 L HN 0.386 nan 8.230 nan 0.000 0.410 134 E N 0.999 121.310 120.200 0.185 0.000 2.413 134 E HA 0.148 4.509 4.350 0.018 0.000 0.263 134 E C 1.027 177.654 176.600 0.046 0.000 1.015 134 E CA 0.796 57.242 56.400 0.076 0.000 0.916 134 E CB 1.225 30.916 29.700 -0.015 0.000 0.947 134 E HN 0.952 nan 8.360 nan 0.000 0.440 135 G N 2.243 111.034 108.800 -0.015 0.000 2.448 135 G HA2 -0.293 3.678 3.960 0.018 0.000 0.219 135 G HA3 -0.293 3.678 3.960 0.018 0.000 0.219 135 G C 1.428 176.295 174.900 -0.054 0.000 1.127 135 G CA 1.207 46.287 45.100 -0.033 0.000 0.766 135 G HN 0.565 nan 8.290 nan 0.000 0.552 136 T N -0.192 114.284 114.554 -0.130 0.000 2.803 136 T HA -0.163 4.197 4.350 0.018 0.000 0.269 136 T C 2.111 176.725 174.700 -0.143 0.000 1.052 136 T CA 1.584 63.580 62.100 -0.173 0.000 1.136 136 T CB -0.353 68.354 68.868 -0.269 0.000 0.864 136 T HN 0.463 nan 8.240 nan 0.000 0.467 137 H N -0.098 118.979 119.070 0.013 0.000 2.395 137 H HA 0.071 4.638 4.556 0.018 0.000 0.299 137 H C 2.135 177.476 175.328 0.023 0.000 1.070 137 H CA 1.044 57.105 56.048 0.021 0.000 1.356 137 H CB -0.414 29.377 29.762 0.049 0.000 1.401 137 H HN 0.283 nan 8.280 nan 0.000 0.524 138 L N 1.369 122.680 121.223 0.146 0.000 2.109 138 L HA -0.100 4.251 4.340 0.018 0.000 0.207 138 L C 1.651 178.543 176.870 0.037 0.000 1.086 138 L CA 1.325 56.222 54.840 0.096 0.000 0.760 138 L CB -0.566 41.545 42.059 0.088 0.000 0.910 138 L HN 0.062 nan 8.230 nan 0.000 0.437 139 D N -0.670 119.735 120.400 0.009 0.000 2.106 139 D HA -0.261 4.390 4.640 0.018 0.000 0.191 139 D C 2.290 178.589 176.300 -0.002 0.000 0.997 139 D CA 1.471 55.464 54.000 -0.011 0.000 0.834 139 D CB -0.148 40.634 40.800 -0.030 0.000 0.956 139 D HN 0.222 nan 8.370 nan 0.000 0.448 140 R N 0.273 120.777 120.500 0.007 0.000 2.073 140 R HA -0.090 4.260 4.340 0.018 0.000 0.234 140 R C 2.322 178.631 176.300 0.015 0.000 1.134 140 R CA 1.843 57.950 56.100 0.013 0.000 0.952 140 R CB -0.565 29.752 30.300 0.029 0.000 0.850 140 R HN 0.235 nan 8.270 nan 0.000 0.433 141 G N 0.517 109.330 108.800 0.022 0.000 2.408 141 G HA2 -0.195 3.776 3.960 0.018 0.000 0.217 141 G HA3 -0.195 3.776 3.960 0.018 0.000 0.217 141 G C 1.442 176.343 174.900 0.002 0.000 1.150 141 G CA 0.773 45.874 45.100 0.003 0.000 0.776 141 G HN 0.284 nan 8.290 nan 0.000 0.542 142 I N 0.325 120.900 120.570 0.007 0.000 2.252 142 I HA -0.110 4.070 4.170 0.018 0.000 0.245 142 I C 2.655 178.773 176.117 0.002 0.000 1.102 142 I CA 1.366 62.670 61.300 0.007 0.000 1.385 142 I CB -0.134 37.868 38.000 0.004 0.000 1.064 142 I HN 0.131 nan 8.210 nan 0.000 0.414 143 K N 1.291 121.690 120.400 -0.002 0.000 2.032 143 K HA -0.226 4.105 4.320 0.018 0.000 0.209 143 K C 2.160 178.758 176.600 -0.003 0.000 1.048 143 K CA 1.723 58.007 56.287 -0.005 0.000 0.927 143 K CB -0.146 32.350 32.500 -0.007 0.000 0.712 143 K HN 0.309 nan 8.250 nan 0.000 0.441 144 A N 0.842 123.661 122.820 -0.001 0.000 1.873 144 A HA -0.050 4.281 4.320 0.018 0.000 0.215 144 A C 2.357 179.941 177.584 0.000 0.000 1.186 144 A CA 1.749 53.786 52.037 -0.000 0.000 0.616 144 A CB -0.958 18.042 19.000 0.001 0.000 0.823 144 A HN 0.479 nan 8.150 nan 0.000 0.442 145 A N -0.138 122.684 122.820 0.003 0.000 1.908 145 A HA -0.253 4.078 4.320 0.018 0.000 0.218 145 A C 1.878 179.464 177.584 0.002 0.000 1.181 145 A CA 2.232 54.274 52.037 0.008 0.000 0.627 145 A CB -0.719 18.293 19.000 0.019 0.000 0.818 145 A HN 0.477 nan 8.150 nan 0.000 0.445 146 D N -0.597 119.802 120.400 -0.002 0.000 2.182 146 D HA -0.143 4.508 4.640 0.018 0.000 0.201 146 D C 1.956 178.246 176.300 -0.017 0.000 0.986 146 D CA 1.282 55.276 54.000 -0.012 0.000 0.847 146 D CB -0.270 40.523 40.800 -0.012 0.000 0.942 146 D HN 0.510 nan 8.370 nan 0.000 0.467 147 M N -0.438 119.155 119.600 -0.012 0.000 2.106 147 M HA -0.169 4.322 4.480 0.018 0.000 0.259 147 M C 2.103 178.394 176.300 -0.014 0.000 1.068 147 M CA 1.409 56.702 55.300 -0.012 0.000 1.100 147 M CB -0.033 32.562 32.600 -0.008 0.000 1.351 147 M HN 0.095 nan 8.290 nan 0.000 0.404 148 V N -4.953 114.954 119.914 -0.012 0.000 3.643 148 V HA 0.281 4.412 4.120 0.018 0.000 0.280 148 V C 0.486 176.567 176.094 -0.021 0.000 1.351 148 V CA 0.091 62.383 62.300 -0.012 0.000 1.073 148 V CB 0.548 32.369 31.823 -0.004 0.000 0.863 148 V HN 0.261 nan 8.190 nan 0.000 0.436 149 S N -0.884 114.796 115.700 -0.033 0.000 2.615 149 S HA 0.514 4.995 4.470 0.018 0.000 0.269 149 S C -1.025 173.508 174.600 -0.112 0.000 1.161 149 S CA -0.080 58.078 58.200 -0.070 0.000 0.817 149 S CB 1.968 65.154 63.200 -0.023 0.000 1.131 149 S HN 0.261 nan 8.310 nan 0.000 0.467 150 D N 0.651 120.896 120.400 -0.258 0.000 2.395 150 D HA 0.305 4.956 4.640 0.018 0.000 0.213 150 D C -0.609 175.538 176.300 -0.254 0.000 1.110 150 D CA 0.308 54.156 54.000 -0.253 0.000 0.835 150 D CB 0.126 40.770 40.800 -0.261 0.000 0.965 150 D HN 0.411 nan 8.370 nan 0.000 0.505 151 H N 0.139 119.233 119.070 0.040 0.000 2.495 151 H HA 0.488 5.054 4.556 0.017 0.000 0.348 151 H C -0.457 174.906 175.328 0.059 0.000 1.113 151 H CA -0.638 55.439 56.048 0.049 0.000 1.195 151 H CB 2.112 31.887 29.762 0.021 0.000 1.521 151 H HN -0.036 nan 8.280 nan 0.000 0.509 152 I N 1.905 122.610 120.570 0.224 0.000 2.498 152 I HA 0.333 4.514 4.170 0.018 0.000 0.290 152 I C -0.461 175.786 176.117 0.215 0.000 1.032 152 I CA -0.768 60.640 61.300 0.180 0.000 1.073 152 I CB 1.696 39.787 38.000 0.152 0.000 1.251 152 I HN 0.385 nan 8.210 nan 0.000 0.426 153 R N 7.156 127.741 120.500 0.142 0.000 2.346 153 R HA 0.584 4.935 4.340 0.018 0.000 0.311 153 R C -1.867 174.519 176.300 0.143 0.000 0.983 153 R CA -0.653 55.525 56.100 0.130 0.000 0.880 153 R CB 1.071 31.402 30.300 0.052 0.000 1.100 153 R HN 0.448 nan 8.270 nan 0.000 0.453 154 L N 4.509 125.881 121.223 0.249 0.000 2.333 154 L HA 0.565 4.916 4.340 0.018 0.000 0.280 154 L C -0.210 176.811 176.870 0.252 0.000 1.004 154 L CA -0.319 54.661 54.840 0.234 0.000 0.820 154 L CB 1.370 43.693 42.059 0.440 0.000 1.247 154 L HN 0.661 nan 8.230 nan 0.000 0.416 155 R N 2.041 122.656 120.500 0.191 0.000 2.604 155 R HA 0.726 5.076 4.340 0.018 0.000 0.281 155 R C -1.713 174.769 176.300 0.304 0.000 1.020 155 R CA -0.538 55.679 56.100 0.195 0.000 0.899 155 R CB 2.226 32.572 30.300 0.077 0.000 1.205 155 R HN 0.359 nan 8.270 nan 0.000 0.450 156 V N 3.028 123.108 119.914 0.277 0.000 2.509 156 V HA 0.172 4.303 4.120 0.018 0.000 0.284 156 V C -0.252 175.959 176.094 0.197 0.000 1.047 156 V CA -0.392 62.070 62.300 0.270 0.000 0.952 156 V CB 1.545 33.486 31.823 0.198 0.000 0.988 156 V HN 0.684 nan 8.190 nan 0.000 0.469 157 D N 3.455 123.989 120.400 0.223 0.000 2.443 157 D HA 0.287 4.937 4.640 0.018 0.000 0.221 157 D C 1.107 177.471 176.300 0.107 0.000 1.097 157 D CA -0.017 54.074 54.000 0.151 0.000 0.865 157 D CB 1.586 42.507 40.800 0.202 0.000 1.034 157 D HN 0.592 nan 8.370 nan 0.000 0.511 158 G N 2.755 111.600 108.800 0.075 0.000 2.471 158 G HA2 -0.094 3.876 3.960 0.018 0.000 0.219 158 G HA3 -0.094 3.876 3.960 0.018 0.000 0.219 158 G C 1.200 176.125 174.900 0.042 0.000 1.125 158 G CA 0.830 45.962 45.100 0.054 0.000 0.775 158 G HN 0.565 nan 8.290 nan 0.000 0.548 159 A N 0.904 123.750 122.820 0.043 0.000 1.861 159 A HA 0.157 4.487 4.320 0.018 0.000 0.212 159 A C 2.009 179.614 177.584 0.034 0.000 1.199 159 A CA 1.097 53.153 52.037 0.032 0.000 0.613 159 A CB -0.143 18.875 19.000 0.029 0.000 0.846 159 A HN 0.319 nan 8.150 nan 0.000 0.446 160 E N 0.271 120.499 120.200 0.046 0.000 2.511 160 E HA -0.023 4.338 4.350 0.018 0.000 0.196 160 E C -0.667 175.957 176.600 0.040 0.000 1.066 160 E CA 0.358 56.784 56.400 0.044 0.000 0.871 160 E CB -0.185 29.549 29.700 0.058 0.000 0.863 160 E HN 0.646 nan 8.360 nan 0.000 0.520 161 E N 0.745 120.973 120.200 0.046 0.000 2.269 161 E HA -0.164 4.197 4.350 0.018 0.000 0.223 161 E C -0.796 175.831 176.600 0.046 0.000 1.244 161 E CA 0.431 56.856 56.400 0.042 0.000 0.713 161 E CB -1.349 28.364 29.700 0.022 0.000 1.178 161 E HN 0.033 nan 8.360 nan 0.000 0.370 162 T N 0.587 115.183 114.554 0.070 0.000 2.807 162 T HA 0.492 4.853 4.350 0.018 0.000 0.279 162 T C -0.779 173.980 174.700 0.097 0.000 0.993 162 T CA -0.602 61.515 62.100 0.028 0.000 0.970 162 T CB 0.799 69.659 68.868 -0.014 0.000 0.950 162 T HN 0.215 nan 8.240 nan 0.000 0.441 163 F N 3.154 123.020 119.950 -0.139 0.000 2.421 163 F HA 0.586 5.123 4.527 0.017 0.000 0.337 163 F C -0.441 175.240 175.800 -0.199 0.000 1.105 163 F CA -1.042 56.913 58.000 -0.076 0.000 1.049 163 F CB 0.875 39.845 39.000 -0.051 0.000 1.139 163 F HN 0.612 nan 8.300 nan 0.000 0.479 164 H N 5.611 124.398 119.070 -0.472 0.000 2.609 164 H HA 0.560 5.126 4.556 0.017 0.000 0.344 164 H C -0.835 174.139 175.328 -0.589 0.000 1.040 164 H CA -0.483 55.330 56.048 -0.391 0.000 1.216 164 H CB 1.677 31.343 29.762 -0.161 0.000 1.529 164 H HN 0.502 nan 8.280 nan 0.000 0.519 165 I N 4.186 124.545 120.570 -0.352 0.000 2.382 165 I HA 0.298 4.478 4.170 0.018 0.000 0.286 165 I C -0.417 175.656 176.117 -0.074 0.000 1.002 165 I CA -0.392 60.764 61.300 -0.240 0.000 1.135 165 I CB 1.063 38.919 38.000 -0.240 0.000 1.288 165 I HN 0.663 nan 8.210 nan 0.000 0.448 166 E N 5.916 126.104 120.200 -0.019 0.000 2.449 166 E HA 0.929 5.290 4.350 0.018 0.000 0.278 166 E C -1.613 175.001 176.600 0.023 0.000 0.992 166 E CA -1.263 55.141 56.400 0.006 0.000 0.807 166 E CB 2.805 32.509 29.700 0.005 0.000 1.350 166 E HN 0.525 nan 8.360 nan 0.000 0.462 167 A N 0.699 123.531 122.820 0.021 0.000 2.605 167 A HA 0.536 4.866 4.320 0.018 0.000 0.294 167 A C -1.657 175.940 177.584 0.022 0.000 1.062 167 A CA -0.696 51.361 52.037 0.033 0.000 0.682 167 A CB 2.064 21.086 19.000 0.037 0.000 1.278 167 A HN 0.613 nan 8.150 nan 0.000 0.410 168 E N 0.451 120.669 120.200 0.030 0.000 2.191 168 E HA 0.556 4.916 4.350 0.018 0.000 0.263 168 E C 0.288 176.905 176.600 0.028 0.000 0.881 168 E CA -0.273 56.140 56.400 0.021 0.000 0.757 168 E CB 1.830 31.542 29.700 0.020 0.000 1.147 168 E HN 0.963 nan 8.360 nan 0.000 0.414 169 G N 2.301 111.110 108.800 0.015 0.000 2.828 169 G HA2 0.066 4.037 3.960 0.018 0.000 0.244 169 G HA3 0.066 4.037 3.960 0.018 0.000 0.244 169 G C 0.204 175.110 174.900 0.011 0.000 1.365 169 G CA -0.231 44.875 45.100 0.011 0.000 1.041 169 G HN 0.481 nan 8.290 nan 0.000 0.560 170 D N -0.611 119.792 120.400 0.006 0.000 2.097 170 D HA -0.039 4.611 4.640 0.018 0.000 0.197 170 D C 2.507 178.810 176.300 0.004 0.000 0.984 170 D CA 2.337 56.341 54.000 0.006 0.000 0.826 170 D CB -0.021 40.781 40.800 0.003 0.000 0.973 170 D HN 0.451 nan 8.370 nan 0.000 0.460 171 T N -3.227 111.328 114.554 0.002 0.000 2.966 171 T HA 0.109 4.470 4.350 0.018 0.000 0.254 171 T C 0.240 174.941 174.700 0.000 0.000 0.961 171 T CA -0.493 61.607 62.100 0.001 0.000 0.915 171 T CB 0.553 69.420 68.868 -0.000 0.000 1.186 171 T HN -0.222 nan 8.240 nan 0.000 0.505 172 D N 2.515 122.916 120.400 0.000 0.000 2.253 172 D HA 0.611 5.262 4.640 0.018 0.000 0.249 172 D C -0.559 175.742 176.300 0.002 0.000 1.049 172 D CA -0.142 53.858 54.000 0.000 0.000 0.929 172 D CB 1.025 41.825 40.800 -0.001 0.000 1.176 172 D HN 0.310 nan 8.370 nan 0.000 0.437 173 D N -0.234 120.167 120.400 0.002 0.000 2.552 173 D HA 0.530 5.180 4.640 0.018 0.000 0.239 173 D C -0.947 175.355 176.300 0.004 0.000 1.139 173 D CA -0.615 53.387 54.000 0.003 0.000 0.914 173 D CB 2.636 43.436 40.800 0.000 0.000 1.461 173 D HN 0.073 nan 8.370 nan 0.000 0.462 174 V N 0.215 120.132 119.914 0.006 0.000 2.971 174 V HA 0.524 4.654 4.120 0.018 0.000 0.309 174 V C -1.953 174.149 176.094 0.013 0.000 1.130 174 V CA -0.473 61.831 62.300 0.008 0.000 0.964 174 V CB 2.459 34.285 31.823 0.005 0.000 1.029 174 V HN 0.624 nan 8.190 nan 0.000 0.427 175 D N 4.303 124.715 120.400 0.020 0.000 2.616 175 D HA 0.298 4.949 4.640 0.018 0.000 0.238 175 D C -1.535 174.786 176.300 0.034 0.000 1.354 175 D CA -0.312 53.714 54.000 0.044 0.000 0.970 175 D CB 1.729 42.570 40.800 0.068 0.000 1.369 175 D HN 0.479 nan 8.370 nan 0.000 0.585 176 L N 3.557 124.780 121.223 -0.001 0.000 2.283 176 L HA 0.532 4.882 4.340 0.018 0.000 0.287 176 L C -0.594 176.197 176.870 -0.131 0.000 1.073 176 L CA -0.046 54.764 54.840 -0.050 0.000 0.822 176 L CB 0.890 42.914 42.059 -0.059 0.000 1.186 176 L HN 0.345 nan 8.230 nan 0.000 0.436 177 S N 6.297 121.904 115.700 -0.154 0.000 2.433 177 S HA 0.643 5.123 4.470 0.018 0.000 0.310 177 S C -0.601 173.828 174.600 -0.285 0.000 1.097 177 S CA -0.633 57.346 58.200 -0.369 0.000 1.103 177 S CB 0.386 63.459 63.200 -0.212 0.000 0.992 177 S HN 0.610 nan 8.310 nan 0.000 0.469 178 L N 7.303 128.330 121.223 -0.325 0.000 2.445 178 L HA 0.433 4.783 4.340 0.018 0.000 0.252 178 L C -2.102 174.685 176.870 -0.139 0.000 1.105 178 L CA -1.945 52.769 54.840 -0.211 0.000 0.943 178 L CB 1.453 43.407 42.059 -0.175 0.000 1.277 178 L HN 0.516 nan 8.230 nan 0.000 0.465 179 P HA 0.156 nan 4.420 nan 0.000 0.274 179 P C -2.229 175.045 177.300 -0.044 0.000 1.264 179 P CA -1.242 61.820 63.100 -0.064 0.000 0.795 179 P CB 0.200 31.871 31.700 -0.048 0.000 1.064 180 P HA -0.119 nan 4.420 nan 0.000 0.219 180 P C 1.375 178.665 177.300 -0.017 0.000 1.146 180 P CA 1.954 65.044 63.100 -0.016 0.000 0.808 180 P CB -0.615 31.081 31.700 -0.006 0.000 0.779 181 A N -0.393 122.416 122.820 -0.017 0.000 2.125 181 A HA -0.153 4.178 4.320 0.018 0.000 0.219 181 A C 1.555 179.133 177.584 -0.011 0.000 1.156 181 A CA 1.542 53.574 52.037 -0.009 0.000 0.671 181 A CB -0.901 18.096 19.000 -0.005 0.000 0.794 181 A HN 0.101 nan 8.150 nan 0.000 0.459 182 D N -0.773 119.598 120.400 -0.048 0.000 2.363 182 D HA 0.267 4.918 4.640 0.018 0.000 0.214 182 D C 0.120 176.351 176.300 -0.116 0.000 1.093 182 D CA 0.171 54.114 54.000 -0.094 0.000 0.837 182 D CB 0.329 40.989 40.800 -0.234 0.000 0.948 182 D HN 0.363 nan 8.370 nan 0.000 0.507 183 L N 0.174 121.369 121.223 -0.046 0.000 2.322 183 L HA 0.452 4.802 4.340 0.018 0.000 0.269 183 L C 1.534 178.413 176.870 0.014 0.000 1.012 183 L CA -0.819 54.011 54.840 -0.016 0.000 0.815 183 L CB 2.135 44.181 42.059 -0.022 0.000 1.295 183 L HN -0.286 nan 8.230 nan 0.000 0.438 184 I N -0.201 120.383 120.570 0.023 0.000 2.400 184 I HA -0.047 4.133 4.170 0.018 0.000 0.248 184 I C 0.646 176.763 176.117 0.001 0.000 1.109 184 I CA 0.712 62.023 61.300 0.018 0.000 1.425 184 I CB 0.215 38.230 38.000 0.025 0.000 1.094 184 I HN 0.742 nan 8.210 nan 0.000 0.425 185 S N -0.337 115.356 115.700 -0.012 0.000 2.615 185 S HA 0.637 5.118 4.470 0.018 0.000 0.269 185 S C -0.926 173.651 174.600 -0.038 0.000 1.161 185 S CA -0.799 57.389 58.200 -0.020 0.000 0.817 185 S CB 2.546 65.735 63.200 -0.018 0.000 1.131 185 S HN 0.096 nan 8.310 nan 0.000 0.467 186 I N 0.309 120.858 120.570 -0.034 0.000 2.680 186 I HA 0.408 4.588 4.170 0.018 0.000 0.291 186 I C -1.809 174.289 176.117 -0.031 0.000 1.244 186 I CA -0.481 60.792 61.300 -0.045 0.000 1.042 186 I CB 1.979 39.957 38.000 -0.036 0.000 1.277 186 I HN 0.883 nan 8.210 nan 0.000 0.423 187 E N 6.685 126.863 120.200 -0.036 0.000 2.081 187 E HA 0.433 4.794 4.350 0.018 0.000 0.276 187 E C -0.156 176.433 176.600 -0.018 0.000 0.950 187 E CA -0.496 55.889 56.400 -0.024 0.000 0.776 187 E CB 1.697 31.381 29.700 -0.026 0.000 1.094 187 E HN 0.612 nan 8.360 nan 0.000 0.402 188 A N 3.769 126.587 122.820 -0.003 0.000 3.105 188 A HA 0.320 4.650 4.320 0.018 0.000 0.272 188 A C 0.814 178.410 177.584 0.019 0.000 1.466 188 A CA -0.282 51.764 52.037 0.015 0.000 1.101 188 A CB -0.366 18.650 19.000 0.027 0.000 1.065 188 A HN 0.637 nan 8.150 nan 0.000 0.643 189 G N -0.260 108.544 108.800 0.007 0.000 2.716 189 G HA2 0.452 4.422 3.960 0.018 0.000 0.251 189 G HA3 0.452 4.422 3.960 0.018 0.000 0.251 189 G C 0.517 175.429 174.900 0.020 0.000 1.224 189 G CA 0.068 45.171 45.100 0.006 0.000 0.891 189 G HN 1.079 nan 8.290 nan 0.000 0.561 190 A N -0.465 122.364 122.820 0.015 0.000 2.524 190 A HA 0.577 4.907 4.320 0.018 0.000 0.250 190 A C 0.598 178.205 177.584 0.039 0.000 1.078 190 A CA 0.739 52.792 52.037 0.028 0.000 0.761 190 A CB -0.246 18.764 19.000 0.017 0.000 1.012 190 A HN 2.130 nan 8.150 nan 0.000 0.500 191 A N 2.806 125.668 122.820 0.070 0.000 2.540 191 A HA 0.660 4.991 4.320 0.018 0.000 0.297 191 A C -1.344 176.314 177.584 0.123 0.000 1.056 191 A CA -0.388 51.707 52.037 0.098 0.000 0.700 191 A CB 1.576 20.644 19.000 0.113 0.000 1.280 191 A HN 0.850 nan 8.150 nan 0.000 0.398 192 D N 0.831 121.303 120.400 0.120 0.000 2.369 192 D HA 0.506 5.156 4.640 0.018 0.000 0.212 192 D C -1.304 175.039 176.300 0.072 0.000 1.326 192 D CA 0.268 54.327 54.000 0.098 0.000 0.933 192 D CB 1.334 42.165 40.800 0.051 0.000 1.516 192 D HN 0.392 nan 8.370 nan 0.000 0.557 193 S N 1.713 117.463 115.700 0.084 0.000 2.569 193 S HA 0.708 5.189 4.470 0.018 0.000 0.280 193 S C -1.307 173.110 174.600 -0.305 0.000 1.111 193 S CA -0.630 57.495 58.200 -0.126 0.000 0.887 193 S CB 1.896 65.043 63.200 -0.089 0.000 1.095 193 S HN 0.456 nan 8.310 nan 0.000 0.476 194 L N 2.350 123.202 121.223 -0.617 0.000 2.346 194 L HA 0.825 5.176 4.340 0.018 0.000 0.274 194 L C -1.825 174.571 176.870 -0.790 0.000 1.007 194 L CA -0.179 54.391 54.840 -0.451 0.000 0.818 194 L CB 0.748 42.650 42.059 -0.261 0.000 1.284 194 L HN 0.643 nan 8.230 nan 0.000 0.424 195 F N 0.878 120.850 119.950 0.035 0.000 2.629 195 F HA 0.480 5.017 4.527 0.017 0.000 0.316 195 F C 0.212 176.063 175.800 0.086 0.000 1.081 195 F CA -0.808 57.212 58.000 0.033 0.000 0.954 195 F CB 1.887 40.909 39.000 0.037 0.000 1.337 195 F HN 0.422 nan 8.300 nan 0.000 0.474 196 S N 2.045 117.914 115.700 0.282 0.000 2.498 196 S HA 0.087 4.567 4.470 0.018 0.000 0.281 196 S C 1.084 175.844 174.600 0.267 0.000 1.265 196 S CA -0.510 57.862 58.200 0.287 0.000 1.071 196 S CB 0.207 63.581 63.200 0.289 0.000 0.894 196 S HN 0.780 nan 8.310 nan 0.000 0.491 197 L N 4.143 125.485 121.223 0.199 0.000 2.042 197 L HA -0.097 4.253 4.340 0.018 0.000 0.210 197 L C 1.789 178.718 176.870 0.099 0.000 1.076 197 L CA 1.954 56.872 54.840 0.129 0.000 0.749 197 L CB -0.412 41.687 42.059 0.066 0.000 0.893 197 L HN 0.676 nan 8.230 nan 0.000 0.432 198 D N -0.932 119.523 120.400 0.091 0.000 2.117 198 D HA -0.231 4.419 4.640 0.018 0.000 0.197 198 D C 2.004 178.308 176.300 0.005 0.000 0.987 198 D CA 1.607 55.619 54.000 0.021 0.000 0.829 198 D CB -0.379 40.407 40.800 -0.024 0.000 0.961 198 D HN 0.412 nan 8.370 nan 0.000 0.460 199 Y N 0.503 120.796 120.300 -0.012 0.000 2.128 199 Y HA -0.183 4.378 4.550 0.019 0.000 0.284 199 Y C 2.357 178.194 175.900 -0.104 0.000 1.154 199 Y CA 0.795 58.865 58.100 -0.049 0.000 1.149 199 Y CB -0.473 37.972 38.460 -0.025 0.000 0.976 199 Y HN -0.038 nan 8.280 nan 0.000 0.505 200 L N 0.609 121.889 121.223 0.096 0.000 2.093 200 L HA -0.180 4.171 4.340 0.018 0.000 0.208 200 L C 2.353 179.193 176.870 -0.051 0.000 1.085 200 L CA 1.797 56.622 54.840 -0.026 0.000 0.755 200 L CB -0.599 41.451 42.059 -0.015 0.000 0.904 200 L HN 0.129 nan 8.230 nan 0.000 0.435 201 K N -0.855 119.532 120.400 -0.023 0.000 2.057 201 K HA -0.187 4.144 4.320 0.018 0.000 0.206 201 K C 1.639 178.202 176.600 -0.061 0.000 1.050 201 K CA 1.738 58.002 56.287 -0.037 0.000 0.935 201 K CB -0.124 32.362 32.500 -0.024 0.000 0.715 201 K HN 0.306 nan 8.250 nan 0.000 0.439 202 D N 0.691 121.043 120.400 -0.080 0.000 2.117 202 D HA -0.151 4.499 4.640 0.018 0.000 0.197 202 D C 1.974 178.209 176.300 -0.108 0.000 0.987 202 D CA 1.364 55.309 54.000 -0.091 0.000 0.829 202 D CB -0.119 40.605 40.800 -0.126 0.000 0.961 202 D HN 0.280 nan 8.370 nan 0.000 0.460 203 M N 0.289 119.766 119.600 -0.204 0.000 2.065 203 M HA -0.215 4.275 4.480 0.018 0.000 0.259 203 M C 2.033 178.256 176.300 -0.127 0.000 1.071 203 M CA 1.441 56.519 55.300 -0.370 0.000 1.109 203 M CB -0.431 31.719 32.600 -0.750 0.000 1.313 203 M HN -0.057 nan 8.290 nan 0.000 0.408 204 N N 0.455 119.092 118.700 -0.104 0.000 2.149 204 N HA -0.153 4.598 4.740 0.018 0.000 0.188 204 N C 1.414 176.887 175.510 -0.061 0.000 1.019 204 N CA 1.372 54.381 53.050 -0.068 0.000 0.857 204 N CB -0.007 38.447 38.487 -0.054 0.000 0.997 204 N HN 0.223 nan 8.380 nan 0.000 0.426 205 K N -0.578 119.794 120.400 -0.047 0.000 2.209 205 K HA -0.022 4.308 4.320 0.018 0.000 0.204 205 K C 1.667 178.256 176.600 -0.017 0.000 1.048 205 K CA 1.035 57.301 56.287 -0.035 0.000 0.940 205 K CB -0.088 32.393 32.500 -0.031 0.000 0.729 205 K HN 0.283 nan 8.250 nan 0.000 0.451 206 A N 1.148 123.981 122.820 0.022 0.000 2.119 206 A HA 0.038 4.368 4.320 0.018 0.000 0.216 206 A C 0.989 178.578 177.584 0.009 0.000 1.152 206 A CA 0.205 52.284 52.037 0.070 0.000 0.708 206 A CB -0.230 18.890 19.000 0.200 0.000 0.805 206 A HN 0.124 nan 8.150 nan 0.000 0.460 207 I N 1.529 122.016 120.570 -0.138 0.000 2.533 207 I HA 0.128 4.309 4.170 0.018 0.000 0.284 207 I C -2.281 173.698 176.117 -0.230 0.000 1.109 207 I CA -1.708 59.323 61.300 -0.448 0.000 1.412 207 I CB 0.646 38.297 38.000 -0.582 0.000 1.396 207 I HN 0.056 nan 8.210 nan 0.000 0.543 208 P HA 0.072 nan 4.420 nan 0.000 0.272 208 P C 0.874 178.124 177.300 -0.083 0.000 1.223 208 P CA -0.356 62.701 63.100 -0.072 0.000 0.784 208 P CB 0.571 32.261 31.700 -0.016 0.000 0.923 209 T N -1.977 112.542 114.554 -0.058 0.000 2.803 209 T HA -0.207 4.154 4.350 0.018 0.000 0.269 209 T C 0.865 175.529 174.700 -0.059 0.000 1.052 209 T CA 1.656 63.720 62.100 -0.060 0.000 1.136 209 T CB -0.863 67.976 68.868 -0.048 0.000 0.864 209 T HN 0.478 nan 8.240 nan 0.000 0.467 210 D N 1.584 121.957 120.400 -0.044 0.000 2.325 210 D HA 0.418 5.068 4.640 0.018 0.000 0.225 210 D C 0.526 176.810 176.300 -0.027 0.000 1.096 210 D CA -0.290 53.689 54.000 -0.036 0.000 0.844 210 D CB -0.439 40.346 40.800 -0.024 0.000 0.925 210 D HN 0.650 nan 8.370 nan 0.000 0.513 211 A N 0.463 123.261 122.820 -0.037 0.000 2.371 211 A HA 0.349 4.680 4.320 0.018 0.000 0.257 211 A C 0.158 177.742 177.584 -0.000 0.000 1.089 211 A CA -0.522 51.510 52.037 -0.009 0.000 0.794 211 A CB 0.343 19.334 19.000 -0.016 0.000 1.029 211 A HN 0.202 nan 8.150 nan 0.000 0.488 212 E N 0.609 120.831 120.200 0.037 0.000 2.249 212 E HA 0.464 4.824 4.350 0.018 0.000 0.280 212 E C -1.069 175.577 176.600 0.077 0.000 1.016 212 E CA -0.576 55.852 56.400 0.046 0.000 0.830 212 E CB 1.644 31.371 29.700 0.045 0.000 1.081 212 E HN 0.333 nan 8.360 nan 0.000 0.395 213 V N 2.768 122.722 119.914 0.067 0.000 2.459 213 V HA 0.259 4.389 4.120 0.018 0.000 0.295 213 V C -0.024 176.113 176.094 0.072 0.000 1.029 213 V CA -0.781 61.573 62.300 0.090 0.000 0.874 213 V CB 1.928 33.784 31.823 0.055 0.000 0.985 213 V HN 0.695 nan 8.190 nan 0.000 0.438 214 T N 4.297 118.916 114.554 0.109 0.000 2.767 214 T HA 0.547 4.907 4.350 0.018 0.000 0.288 214 T C -0.288 174.443 174.700 0.052 0.000 0.963 214 T CA -0.279 61.876 62.100 0.091 0.000 1.019 214 T CB 1.292 70.264 68.868 0.174 0.000 0.923 214 T HN 0.393 nan 8.240 nan 0.000 0.468 215 V N 4.273 124.160 119.914 -0.045 0.000 2.409 215 V HA 0.380 4.511 4.120 0.018 0.000 0.291 215 V C -0.024 176.021 176.094 -0.081 0.000 1.020 215 V CA -0.891 61.346 62.300 -0.105 0.000 0.848 215 V CB 1.541 33.226 31.823 -0.230 0.000 0.990 215 V HN 0.846 nan 8.190 nan 0.000 0.430 216 E N 4.566 124.749 120.200 -0.029 0.000 2.151 216 E HA 0.689 5.050 4.350 0.018 0.000 0.275 216 E C -1.262 175.349 176.600 0.018 0.000 0.936 216 E CA -0.754 55.649 56.400 0.005 0.000 0.777 216 E CB 2.716 32.458 29.700 0.070 0.000 1.108 216 E HN 0.414 nan 8.360 nan 0.000 0.401 217 L N 1.926 123.164 121.223 0.023 0.000 2.455 217 L HA 0.674 5.024 4.340 0.018 0.000 0.264 217 L C -0.506 176.406 176.870 0.070 0.000 0.968 217 L CA -0.151 54.745 54.840 0.094 0.000 0.827 217 L CB 2.052 44.181 42.059 0.116 0.000 1.317 217 L HN 0.637 nan 8.230 nan 0.000 0.407 218 G N 2.274 111.136 108.800 0.104 0.000 3.247 218 G HA2 0.480 4.450 3.960 0.018 0.000 0.226 218 G HA3 0.480 4.450 3.960 0.018 0.000 0.226 218 G C -1.302 173.668 174.900 0.117 0.000 1.220 218 G CA -0.534 44.583 45.100 0.028 0.000 0.875 218 G HN 0.484 nan 8.290 nan 0.000 0.606 219 E N 0.967 121.237 120.200 0.116 0.000 2.055 219 E HA 0.336 4.696 4.350 0.018 0.000 0.274 219 E C -0.883 175.858 176.600 0.235 0.000 0.949 219 E CA -0.115 56.370 56.400 0.143 0.000 0.775 219 E CB 1.053 30.808 29.700 0.090 0.000 1.097 219 E HN 0.566 nan 8.360 nan 0.000 0.404 220 E N 1.316 121.594 120.200 0.129 0.000 2.320 220 E HA -0.233 4.128 4.350 0.018 0.000 0.234 220 E C -0.961 175.695 176.600 0.094 0.000 1.183 220 E CA 0.490 56.914 56.400 0.041 0.000 0.713 220 E CB -0.932 28.768 29.700 -0.000 0.000 1.226 220 E HN 0.385 nan 8.360 nan 0.000 0.382 221 F N -1.319 118.627 119.950 -0.007 0.000 2.691 221 F HA 0.538 5.075 4.527 0.017 0.000 0.334 221 F C -2.104 173.779 175.800 0.138 0.000 1.107 221 F CA -2.320 55.707 58.000 0.046 0.000 0.991 221 F CB 1.634 40.672 39.000 0.064 0.000 1.400 221 F HN -0.258 nan 8.300 nan 0.000 0.503 222 P HA 0.191 nan 4.420 nan 0.000 0.276 222 P C -1.292 176.232 177.300 0.372 0.000 1.244 222 P CA -0.208 63.112 63.100 0.368 0.000 0.801 222 P CB 1.196 33.027 31.700 0.219 0.000 1.006 223 V N 1.942 122.013 119.914 0.261 0.000 2.612 223 V HA 0.365 4.495 4.120 0.018 0.000 0.301 223 V C -0.390 175.683 176.094 -0.035 0.000 1.046 223 V CA -0.504 61.804 62.300 0.015 0.000 0.946 223 V CB 0.819 32.408 31.823 -0.389 0.000 1.003 223 V HN 0.368 nan 8.190 nan 0.000 0.459 224 K N 6.015 126.385 120.400 -0.051 0.000 2.259 224 K HA 0.689 5.020 4.320 0.018 0.000 0.249 224 K C -1.519 174.939 176.600 -0.237 0.000 0.942 224 K CA -0.663 55.543 56.287 -0.136 0.000 0.816 224 K CB 2.121 34.532 32.500 -0.148 0.000 1.155 224 K HN 0.581 nan 8.250 nan 0.000 0.428 225 L N 2.763 123.822 121.223 -0.272 0.000 2.386 225 L HA 0.490 4.840 4.340 0.018 0.000 0.271 225 L C -0.644 176.031 176.870 -0.325 0.000 0.993 225 L CA -0.994 53.736 54.840 -0.183 0.000 0.819 225 L CB 1.664 43.769 42.059 0.075 0.000 1.294 225 L HN 0.515 nan 8.230 nan 0.000 0.414 226 H N 2.614 121.756 119.070 0.120 0.000 2.717 226 H HA 0.619 5.185 4.556 0.018 0.000 0.366 226 H C -1.394 174.028 175.328 0.157 0.000 1.132 226 H CA -0.562 55.516 56.048 0.049 0.000 1.180 226 H CB 2.506 32.264 29.762 -0.007 0.000 1.678 226 H HN 0.640 nan 8.280 nan 0.000 0.537 227 Y N -0.819 119.522 120.300 0.068 0.000 2.689 227 Y HA 0.506 5.066 4.550 0.017 0.000 0.333 227 Y C -1.362 174.538 175.900 -0.001 0.000 1.208 227 Y CA -1.074 57.043 58.100 0.029 0.000 1.055 227 Y CB 1.455 39.925 38.460 0.016 0.000 1.304 227 Y HN 0.408 nan 8.280 nan 0.000 0.455 228 Q N 1.815 121.684 119.800 0.115 0.000 2.351 228 Q HA 0.797 5.148 4.340 0.018 0.000 0.273 228 Q C -0.931 175.118 176.000 0.082 0.000 1.077 228 Q CA -1.139 54.666 55.803 0.004 0.000 0.843 228 Q CB 3.363 32.106 28.738 0.009 0.000 1.367 228 Q HN 0.754 nan 8.270 nan 0.000 0.449 229 I N -3.173 117.400 120.570 0.005 0.000 3.466 229 I HA 0.818 4.998 4.170 0.018 0.000 0.311 229 I C -0.419 175.680 176.117 -0.029 0.000 1.155 229 I CA -1.233 60.079 61.300 0.021 0.000 0.959 229 I CB 1.802 39.810 38.000 0.014 0.000 1.332 229 I HN 0.688 nan 8.210 nan 0.000 0.483 230 A N 1.448 124.244 122.820 -0.040 0.000 2.791 230 A HA -0.174 4.156 4.320 0.018 0.000 0.292 230 A C 0.578 178.135 177.584 -0.046 0.000 1.487 230 A CA 1.222 53.220 52.037 -0.064 0.000 0.760 230 A CB -2.055 16.882 19.000 -0.105 0.000 1.031 230 A HN 1.000 nan 8.150 nan 0.000 0.503 231 E N -3.339 116.845 120.200 -0.027 0.000 2.328 231 E HA -0.273 4.087 4.350 0.018 0.000 0.233 231 E C 1.653 178.241 176.600 -0.020 0.000 1.219 231 E CA 2.368 58.757 56.400 -0.018 0.000 0.717 231 E CB -2.021 27.667 29.700 -0.020 0.000 1.210 231 E HN 2.466 nan 8.360 nan 0.000 0.381 232 G N -0.913 107.875 108.800 -0.021 0.000 2.254 232 G HA2 -0.340 3.630 3.960 0.018 0.000 0.225 232 G HA3 -0.340 3.630 3.960 0.018 0.000 0.225 232 G C 0.807 175.682 174.900 -0.041 0.000 1.003 232 G CA 0.289 45.373 45.100 -0.026 0.000 0.622 232 G HN 0.258 nan 8.290 nan 0.000 0.507 233 M N 1.274 120.845 119.600 -0.049 0.000 2.494 233 M HA 0.372 4.863 4.480 0.018 0.000 0.232 233 M C 1.045 177.300 176.300 -0.074 0.000 1.137 233 M CA 1.046 56.313 55.300 -0.056 0.000 1.012 233 M CB 0.293 32.860 32.600 -0.055 0.000 1.567 233 M HN 0.486 nan 8.290 nan 0.000 0.486 234 G N 0.994 109.743 108.800 -0.085 0.000 2.563 234 G HA2 0.656 4.627 3.960 0.018 0.000 0.302 234 G HA3 0.656 4.627 3.960 0.018 0.000 0.302 234 G C -0.933 173.892 174.900 -0.126 0.000 1.301 234 G CA -0.376 44.660 45.100 -0.106 0.000 0.965 234 G HN 0.196 nan 8.290 nan 0.000 0.480 235 T N -1.563 112.897 114.554 -0.157 0.000 2.912 235 T HA 0.718 5.079 4.350 0.018 0.000 0.299 235 T C -0.970 173.551 174.700 -0.300 0.000 1.052 235 T CA -0.603 61.375 62.100 -0.204 0.000 0.996 235 T CB 1.872 70.657 68.868 -0.137 0.000 1.070 235 T HN 0.324 nan 8.240 nan 0.000 0.465 236 I N 1.500 121.769 120.570 -0.502 0.000 2.545 236 I HA 0.567 4.748 4.170 0.018 0.000 0.292 236 I C -0.129 175.708 176.117 -0.466 0.000 1.040 236 I CA -0.305 60.630 61.300 -0.608 0.000 1.068 236 I CB 2.728 40.096 38.000 -1.054 0.000 1.251 236 I HN 0.782 nan 8.210 nan 0.000 0.424 237 T N 4.860 119.230 114.554 -0.307 0.000 2.824 237 T HA 0.527 4.888 4.350 0.018 0.000 0.282 237 T C -1.016 173.549 174.700 -0.226 0.000 0.993 237 T CA -0.448 61.558 62.100 -0.158 0.000 0.967 237 T CB 0.631 69.532 68.868 0.056 0.000 0.960 237 T HN 0.197 nan 8.240 nan 0.000 0.441 238 Y N 2.046 122.307 120.300 -0.065 0.000 2.457 238 Y HA 0.659 5.219 4.550 0.016 0.000 0.333 238 Y C 0.229 176.086 175.900 -0.070 0.000 1.119 238 Y CA -1.205 56.877 58.100 -0.030 0.000 1.143 238 Y CB 1.921 40.383 38.460 0.004 0.000 1.230 238 Y HN 0.406 nan 8.280 nan 0.000 0.469 239 M N 4.276 123.976 119.600 0.166 0.000 2.326 239 M HA 0.488 4.978 4.480 0.018 0.000 0.306 239 M C -2.313 174.019 176.300 0.053 0.000 1.054 239 M CA -1.052 54.294 55.300 0.077 0.000 0.922 239 M CB 1.429 34.072 32.600 0.073 0.000 1.632 239 M HN 0.605 nan 8.290 nan 0.000 0.436 240 L N 4.868 126.096 121.223 0.009 0.000 2.343 240 L HA 0.806 5.157 4.340 0.018 0.000 0.278 240 L C -0.592 176.348 176.870 0.116 0.000 0.996 240 L CA -0.106 54.725 54.840 -0.016 0.000 0.831 240 L CB 1.539 43.524 42.059 -0.124 0.000 1.232 240 L HN 0.830 nan 8.230 nan 0.000 0.413 241 A N 7.001 129.853 122.820 0.053 0.000 2.445 241 A HA 0.606 4.937 4.320 0.018 0.000 0.242 241 A C -2.377 175.303 177.584 0.160 0.000 1.075 241 A CA -0.795 51.288 52.037 0.076 0.000 0.777 241 A CB -0.675 18.303 19.000 -0.037 0.000 1.013 241 A HN 0.610 nan 8.150 nan 0.000 0.493 242 P HA 0.356 nan 4.420 nan 0.000 0.276 242 P C -0.501 176.669 177.300 -0.216 0.000 1.244 242 P CA -0.376 62.563 63.100 -0.267 0.000 0.801 242 P CB 0.751 32.245 31.700 -0.344 0.000 1.006 243 R N 0.000 120.333 120.500 -0.278 0.000 2.786 243 R HA 0.000 4.351 4.340 0.018 0.000 0.208 243 R CA 0.000 55.991 56.100 -0.182 0.000 0.921 243 R CB 0.000 30.221 30.300 -0.132 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535