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 3q48_1_A DATA FIRST_RESID 31 DATA SEQUENCE IAQGTRVVFP ASEREVTLRV SNTSGTPVLA QAWIDDGRQD VPPEELQVPF DATA SEQUENCE SVTPAVTRVE PNGGAVLRIA YLKAPLPTDR ESLFWLNILE VPPRXXXXXX DATA SEQUENCE XXXFSFRSRF KLFFRPSQLK SVDSAAGKLQ WKFLEXXXXX XXXVVQVNNP DATA SEQUENCE TPYYVSFASV ELIVDGRVMS VGKGMVAPFS TKEFDWXXXX XXMEAASVRY DATA SEQUENCE EVINDYGGRN THDRALG 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 31 I HA 0.000 nan 4.170 nan 0.000 0.288 31 I C 0.000 176.159 176.117 0.070 0.000 1.063 31 I CA 0.000 61.342 61.300 0.071 0.000 1.566 31 I CB 0.000 38.057 38.000 0.095 0.000 1.214 32 A N 4.157 126.972 122.820 -0.009 0.000 2.434 32 A HA 0.491 4.813 4.320 0.004 0.000 0.686 32 A C -0.543 176.985 177.584 -0.094 0.000 0.138 32 A CA 0.493 52.455 52.037 -0.125 0.000 0.027 32 A CB -1.039 17.738 19.000 -0.372 0.000 3.973 32 A HN 2.635 nan 8.150 nan 0.000 0.548 33 Q N 1.235 120.975 119.800 -0.101 0.000 2.786 33 Q HA 0.625 4.967 4.340 0.004 0.000 0.240 33 Q C 0.203 176.166 176.000 -0.061 0.000 0.928 33 Q CA 0.449 56.218 55.803 -0.056 0.000 0.721 33 Q CB 0.991 29.722 28.738 -0.012 0.000 1.318 33 Q HN 2.604 nan 8.270 nan 0.000 0.474 34 G N 0.917 109.673 108.800 -0.074 0.000 3.081 34 G HA2 -0.077 3.885 3.960 0.004 0.000 0.603 34 G HA3 -0.077 3.885 3.960 0.004 0.000 0.603 34 G C 0.173 175.044 174.900 -0.049 0.000 1.106 34 G CA 0.050 45.052 45.100 -0.164 0.000 1.001 34 G HN 0.963 nan 8.290 nan 0.000 0.445 35 T N -1.953 112.630 114.554 0.048 0.000 2.966 35 T HA 0.468 4.820 4.350 0.004 0.000 0.254 35 T C 0.783 175.638 174.700 0.259 0.000 0.961 35 T CA 0.966 63.203 62.100 0.228 0.000 0.915 35 T CB 0.415 69.393 68.868 0.184 0.000 1.186 35 T HN 1.541 nan 8.240 nan 0.000 0.505 36 R N 0.104 120.664 120.500 0.099 0.000 2.764 36 R HA 0.734 5.076 4.340 0.004 0.000 0.270 36 R C -2.254 174.035 176.300 -0.018 0.000 1.014 36 R CA -0.787 55.346 56.100 0.055 0.000 0.904 36 R CB 1.496 31.872 30.300 0.127 0.000 1.236 36 R HN 0.033 nan 8.270 nan 0.000 0.466 37 V N 1.598 121.472 119.914 -0.067 0.000 2.417 37 V HA 0.371 4.493 4.120 0.004 0.000 0.291 37 V C -0.286 175.822 176.094 0.023 0.000 1.024 37 V CA -0.843 61.426 62.300 -0.051 0.000 0.861 37 V CB 1.787 33.561 31.823 -0.082 0.000 0.985 37 V HN 0.521 nan 8.190 nan 0.000 0.436 38 V N 5.453 125.390 119.914 0.037 0.000 2.394 38 V HA 0.424 4.546 4.120 0.004 0.000 0.282 38 V C -0.595 175.522 176.094 0.039 0.000 1.031 38 V CA -0.385 61.961 62.300 0.076 0.000 0.881 38 V CB 1.410 33.227 31.823 -0.009 0.000 0.982 38 V HN 0.740 nan 8.190 nan 0.000 0.451 39 F N 8.208 128.132 119.950 -0.042 0.000 2.347 39 F HA 0.574 5.104 4.527 0.005 0.000 0.366 39 F C -2.306 173.379 175.800 -0.191 0.000 1.107 39 F CA -2.556 55.411 58.000 -0.056 0.000 1.058 39 F CB 1.969 40.977 39.000 0.014 0.000 1.236 39 F HN 0.349 nan 8.300 nan 0.000 0.456 40 P HA 0.194 nan 4.420 nan 0.000 0.287 40 P C 0.061 177.301 177.300 -0.099 0.000 1.281 40 P CA -0.127 62.871 63.100 -0.169 0.000 0.781 40 P CB 1.588 33.196 31.700 -0.153 0.000 0.903 41 A N 3.687 126.332 122.820 -0.292 0.000 1.997 41 A HA -0.248 4.075 4.320 0.004 0.000 0.221 41 A C 2.130 179.813 177.584 0.166 0.000 1.172 41 A CA 2.560 54.536 52.037 -0.101 0.000 0.645 41 A CB -1.708 17.224 19.000 -0.114 0.000 0.813 41 A HN 0.621 nan 8.150 nan 0.000 0.454 42 S N -0.432 115.311 115.700 0.072 0.000 2.447 42 S HA -0.063 4.410 4.470 0.004 0.000 0.233 42 S C 0.621 175.292 174.600 0.119 0.000 1.006 42 S CA 0.621 58.876 58.200 0.092 0.000 0.957 42 S CB -0.272 62.950 63.200 0.037 0.000 0.773 42 S HN 0.520 nan 8.310 nan 0.000 0.507 43 E N 1.162 121.424 120.200 0.103 0.000 2.373 43 E HA 0.303 4.655 4.350 0.004 0.000 0.263 43 E C 0.811 177.589 176.600 0.297 0.000 1.073 43 E CA -0.323 56.117 56.400 0.067 0.000 0.894 43 E CB 0.540 30.098 29.700 -0.236 0.000 1.008 43 E HN 0.307 nan 8.360 nan 0.000 0.420 44 R N 0.593 121.233 120.500 0.234 0.000 2.189 44 R HA 0.029 4.371 4.340 0.004 0.000 0.203 44 R C 0.420 176.980 176.300 0.433 0.000 1.012 44 R CA 0.565 56.864 56.100 0.333 0.000 1.015 44 R CB 0.544 30.957 30.300 0.188 0.000 0.938 44 R HN 0.647 nan 8.270 nan 0.000 0.472 45 E N -0.131 120.221 120.200 0.253 0.000 2.412 45 E HA 0.332 4.684 4.350 0.004 0.000 0.279 45 E C -1.209 175.353 176.600 -0.063 0.000 0.984 45 E CA -0.920 55.618 56.400 0.231 0.000 0.788 45 E CB 2.090 31.901 29.700 0.183 0.000 1.277 45 E HN -0.105 nan 8.360 nan 0.000 0.455 46 V N -1.267 118.609 119.914 -0.064 0.000 2.789 46 V HA 0.773 4.895 4.120 0.004 0.000 0.311 46 V C -0.155 175.925 176.094 -0.022 0.000 1.073 46 V CA -0.023 62.190 62.300 -0.145 0.000 0.921 46 V CB 1.281 32.917 31.823 -0.311 0.000 1.009 46 V HN 0.957 nan 8.190 nan 0.000 0.426 47 T N 2.107 116.641 114.554 -0.034 0.000 2.923 47 T HA 0.879 5.231 4.350 0.004 0.000 0.281 47 T C -0.684 173.995 174.700 -0.035 0.000 0.995 47 T CA -0.629 61.462 62.100 -0.015 0.000 0.985 47 T CB 1.669 70.530 68.868 -0.012 0.000 1.114 47 T HN 1.743 nan 8.240 nan 0.000 0.548 48 L N -0.170 121.030 121.223 -0.037 0.000 2.611 48 L HA 0.554 4.896 4.340 0.004 0.000 0.260 48 L C -1.167 175.666 176.870 -0.061 0.000 0.924 48 L CA -0.635 54.165 54.840 -0.067 0.000 0.901 48 L CB 1.995 43.997 42.059 -0.095 0.000 1.369 48 L HN 0.779 nan 8.230 nan 0.000 0.415 49 R N 3.181 123.640 120.500 -0.068 0.000 2.368 49 R HA 0.778 5.120 4.340 0.004 0.000 0.302 49 R C -0.924 175.334 176.300 -0.069 0.000 1.002 49 R CA -0.738 55.331 56.100 -0.052 0.000 0.929 49 R CB 1.862 32.139 30.300 -0.038 0.000 1.073 49 R HN 0.555 nan 8.270 nan 0.000 0.464 50 V N -0.384 119.505 119.914 -0.043 0.000 2.444 50 V HA 0.510 4.632 4.120 0.004 0.000 0.294 50 V C -0.336 175.754 176.094 -0.007 0.000 1.022 50 V CA -0.633 61.648 62.300 -0.033 0.000 0.850 50 V CB 1.853 33.667 31.823 -0.016 0.000 0.992 50 V HN 0.629 nan 8.190 nan 0.000 0.426 51 S N 4.230 119.929 115.700 -0.001 0.000 2.541 51 S HA 0.479 4.951 4.470 0.004 0.000 0.283 51 S C -0.123 174.490 174.600 0.021 0.000 1.196 51 S CA -0.446 57.760 58.200 0.009 0.000 1.062 51 S CB 1.189 64.394 63.200 0.008 0.000 1.009 51 S HN 0.970 nan 8.310 nan 0.000 0.502 52 N N 1.171 119.884 118.700 0.022 0.000 2.485 52 N HA 0.185 4.927 4.740 0.004 0.000 0.243 52 N C 0.440 175.964 175.510 0.024 0.000 0.987 52 N CA -0.148 52.918 53.050 0.028 0.000 0.940 52 N CB 1.256 39.760 38.487 0.028 0.000 1.122 52 N HN 0.494 nan 8.380 nan 0.000 0.509 53 T N 0.852 115.422 114.554 0.027 0.000 3.067 53 T HA 0.025 4.377 4.350 0.004 0.000 0.257 53 T C 0.909 175.623 174.700 0.022 0.000 1.105 53 T CA 0.645 62.759 62.100 0.023 0.000 1.104 53 T CB -0.120 68.763 68.868 0.025 0.000 0.925 53 T HN 0.658 nan 8.240 nan 0.000 0.498 54 S N -0.667 115.048 115.700 0.025 0.000 2.633 54 S HA 0.478 4.950 4.470 0.004 0.000 0.257 54 S C 1.501 176.114 174.600 0.021 0.000 1.265 54 S CA 0.042 58.256 58.200 0.024 0.000 0.980 54 S CB 0.747 63.964 63.200 0.028 0.000 1.017 54 S HN 0.239 nan 8.310 nan 0.000 0.577 55 G N -0.291 108.521 108.800 0.020 0.000 3.126 55 G HA2 0.341 4.303 3.960 0.004 0.000 0.224 55 G HA3 0.341 4.303 3.960 0.004 0.000 0.224 55 G C 0.293 175.204 174.900 0.019 0.000 1.142 55 G CA 0.336 45.447 45.100 0.018 0.000 0.759 55 G HN 1.030 nan 8.290 nan 0.000 0.550 56 T N -0.458 114.109 114.554 0.022 0.000 2.885 56 T HA 0.648 5.000 4.350 0.004 0.000 0.285 56 T C -3.035 171.680 174.700 0.025 0.000 1.019 56 T CA -2.285 59.829 62.100 0.023 0.000 1.010 56 T CB 2.949 71.833 68.868 0.026 0.000 1.022 56 T HN -0.136 nan 8.240 nan 0.000 0.466 57 P HA 0.292 nan 4.420 nan 0.000 0.269 57 P C -0.364 176.955 177.300 0.031 0.000 1.209 57 P CA -0.315 62.800 63.100 0.025 0.000 0.776 57 P CB 0.707 32.420 31.700 0.022 0.000 0.876 58 V N 0.539 120.473 119.914 0.034 0.000 3.007 58 V HA 0.544 4.667 4.120 0.004 0.000 0.311 58 V C -0.725 175.395 176.094 0.043 0.000 1.120 58 V CA -1.203 61.122 62.300 0.041 0.000 0.980 58 V CB 1.874 33.725 31.823 0.048 0.000 1.033 58 V HN 0.254 nan 8.190 nan 0.000 0.429 59 L N 3.449 124.700 121.223 0.047 0.000 2.292 59 L HA 0.823 5.165 4.340 0.004 0.000 0.284 59 L C 0.503 177.415 176.870 0.069 0.000 1.065 59 L CA -0.386 54.486 54.840 0.052 0.000 0.806 59 L CB 1.538 43.624 42.059 0.046 0.000 1.175 59 L HN 0.986 nan 8.230 nan 0.000 0.431 60 A N 3.991 126.856 122.820 0.074 0.000 2.287 60 A HA 0.490 4.812 4.320 0.004 0.000 0.317 60 A C -0.630 177.025 177.584 0.119 0.000 1.220 60 A CA -0.460 51.634 52.037 0.096 0.000 0.835 60 A CB 1.166 20.214 19.000 0.080 0.000 1.180 60 A HN 0.732 nan 8.150 nan 0.000 0.500 61 Q N 1.619 121.521 119.800 0.170 0.000 2.256 61 Q HA 0.690 5.032 4.340 0.004 0.000 0.257 61 Q C -0.690 175.512 176.000 0.337 0.000 0.936 61 Q CA -0.502 55.443 55.803 0.237 0.000 0.903 61 Q CB 1.622 30.507 28.738 0.245 0.000 1.263 61 Q HN 0.947 nan 8.270 nan 0.000 0.440 62 A N 3.920 126.943 122.820 0.338 0.000 2.414 62 A HA 0.820 5.142 4.320 0.004 0.000 0.306 62 A C -1.977 175.856 177.584 0.415 0.000 1.054 62 A CA -0.557 51.639 52.037 0.265 0.000 0.724 62 A CB 0.755 19.839 19.000 0.140 0.000 1.267 62 A HN 0.851 nan 8.150 nan 0.000 0.418 63 W N 0.795 122.145 121.300 0.084 0.000 3.298 63 W HA 0.697 5.360 4.660 0.004 0.000 0.302 63 W C -2.436 174.145 176.519 0.104 0.000 1.255 63 W CA -0.809 56.586 57.345 0.083 0.000 1.196 63 W CB 0.378 29.880 29.460 0.070 0.000 1.364 63 W HN 0.533 nan 8.180 nan 0.000 0.566 64 I N 3.232 123.926 120.570 0.207 0.000 2.441 64 I HA 0.423 4.596 4.170 0.004 0.000 0.295 64 I C -0.351 175.933 176.117 0.278 0.000 0.994 64 I CA -0.349 61.029 61.300 0.130 0.000 1.144 64 I CB 1.500 39.566 38.000 0.110 0.000 1.314 64 I HN 0.564 nan 8.210 nan 0.000 0.445 65 D N 2.378 122.938 120.400 0.267 0.000 2.553 65 D HA 0.362 5.005 4.640 0.004 0.000 0.249 65 D C -0.447 176.116 176.300 0.439 0.000 1.062 65 D CA -0.620 53.584 54.000 0.340 0.000 1.085 65 D CB 1.142 42.119 40.800 0.295 0.000 1.350 65 D HN 0.492 nan 8.370 nan 0.000 0.575 66 D N -1.894 118.723 120.400 0.361 0.000 2.462 66 D HA 0.284 4.926 4.640 0.004 0.000 0.221 66 D C 1.313 177.724 176.300 0.185 0.000 1.173 66 D CA 0.052 54.210 54.000 0.263 0.000 0.831 66 D CB 0.392 41.314 40.800 0.203 0.000 1.001 66 D HN 0.788 nan 8.370 nan 0.000 0.499 67 G N 0.512 109.438 108.800 0.210 0.000 2.428 67 G HA2 -0.219 3.743 3.960 0.004 0.000 0.199 67 G HA3 -0.219 3.743 3.960 0.004 0.000 0.199 67 G C 0.175 175.024 174.900 -0.084 0.000 1.005 67 G CA -0.677 44.430 45.100 0.011 0.000 0.671 67 G HN 0.301 nan 8.290 nan 0.000 0.485 68 R N 1.175 121.679 120.500 0.008 0.000 2.296 68 R HA 0.351 4.693 4.340 0.004 0.000 0.323 68 R C 0.592 176.906 176.300 0.022 0.000 1.067 68 R CA 0.187 56.291 56.100 0.007 0.000 0.946 68 R CB 0.395 30.720 30.300 0.041 0.000 0.991 68 R HN 0.477 nan 8.270 nan 0.000 0.448 69 Q N 1.358 121.151 119.800 -0.012 0.000 2.219 69 Q HA -0.004 4.338 4.340 0.004 0.000 0.209 69 Q C -0.144 175.881 176.000 0.041 0.000 0.854 69 Q CA 0.270 56.091 55.803 0.029 0.000 0.960 69 Q CB 0.574 29.290 28.738 -0.036 0.000 1.116 69 Q HN 0.686 nan 8.270 nan 0.000 0.500 70 D N -0.685 119.728 120.400 0.022 0.000 2.501 70 D HA 0.120 4.762 4.640 0.004 0.000 0.224 70 D C -0.013 176.295 176.300 0.013 0.000 1.202 70 D CA -0.264 53.743 54.000 0.012 0.000 0.829 70 D CB 0.744 41.542 40.800 -0.002 0.000 1.023 70 D HN -0.046 nan 8.370 nan 0.000 0.499 71 V N -4.032 115.897 119.914 0.025 0.000 3.012 71 V HA 0.597 4.720 4.120 0.004 0.000 0.307 71 V C -2.877 173.224 176.094 0.011 0.000 1.166 71 V CA -2.503 59.806 62.300 0.016 0.000 0.974 71 V CB 1.251 33.087 31.823 0.022 0.000 1.040 71 V HN -0.251 nan 8.190 nan 0.000 0.428 72 P HA 0.176 nan 4.420 nan 0.000 0.260 72 P C -1.903 175.388 177.300 -0.016 0.000 1.185 72 P CA -0.605 62.466 63.100 -0.048 0.000 0.763 72 P CB 0.215 31.886 31.700 -0.048 0.000 0.776 73 P HA -0.221 nan 4.420 nan 0.000 0.216 73 P C 1.143 178.487 177.300 0.073 0.000 1.150 73 P CA 1.536 64.682 63.100 0.077 0.000 0.843 73 P CB 0.131 31.882 31.700 0.084 0.000 0.787 74 E N 0.445 120.658 120.200 0.021 0.000 2.171 74 E HA -0.204 4.148 4.350 0.004 0.000 0.197 74 E C 1.752 178.370 176.600 0.029 0.000 0.997 74 E CA 1.165 57.579 56.400 0.024 0.000 0.810 74 E CB -0.441 29.257 29.700 -0.003 0.000 0.738 74 E HN 0.536 nan 8.360 nan 0.000 0.467 75 E N 0.161 120.377 120.200 0.026 0.000 2.482 75 E HA 0.008 4.360 4.350 0.004 0.000 0.196 75 E C 1.824 178.449 176.600 0.042 0.000 1.047 75 E CA -0.003 56.412 56.400 0.025 0.000 0.869 75 E CB 0.110 29.819 29.700 0.014 0.000 0.836 75 E HN 0.211 nan 8.360 nan 0.000 0.520 76 L N 0.222 121.485 121.223 0.067 0.000 2.446 76 L HA 0.008 4.351 4.340 0.004 0.000 0.219 76 L C 0.463 177.386 176.870 0.088 0.000 1.116 76 L CA 0.103 54.998 54.840 0.091 0.000 0.844 76 L CB -0.058 42.083 42.059 0.137 0.000 0.970 76 L HN 0.093 nan 8.230 nan 0.000 0.457 77 Q N 1.001 120.840 119.800 0.065 0.000 2.435 77 Q HA -0.168 4.174 4.340 0.004 0.000 0.312 77 Q C -0.004 176.019 176.000 0.039 0.000 1.333 77 Q CA 0.682 56.506 55.803 0.036 0.000 0.883 77 Q CB -1.932 26.814 28.738 0.014 0.000 1.170 77 Q HN 0.467 nan 8.270 nan 0.000 0.443 78 V N -1.617 118.347 119.914 0.084 0.000 2.843 78 V HA 0.245 4.367 4.120 0.004 0.000 0.305 78 V C -0.884 175.138 176.094 -0.121 0.000 1.065 78 V CA -0.866 61.478 62.300 0.074 0.000 1.116 78 V CB 0.793 32.741 31.823 0.209 0.000 0.968 78 V HN 0.123 nan 8.190 nan 0.000 0.487 79 P HA 0.265 nan 4.420 nan 0.000 0.259 79 P C -0.662 176.103 177.300 -0.892 0.000 1.480 79 P CA 0.171 62.909 63.100 -0.603 0.000 0.842 79 P CB -0.570 30.723 31.700 -0.680 0.000 1.513 80 F N 0.263 120.082 119.950 -0.218 0.000 2.563 80 F HA 0.449 4.977 4.527 0.002 0.000 0.316 80 F C 0.877 176.641 175.800 -0.060 0.000 1.076 80 F CA -0.755 57.145 58.000 -0.166 0.000 0.921 80 F CB 1.820 40.663 39.000 -0.262 0.000 1.209 80 F HN -0.212 nan 8.300 nan 0.000 0.462 81 S N 0.743 116.542 115.700 0.165 0.000 2.568 81 S HA 0.914 5.386 4.470 0.004 0.000 0.302 81 S C -1.361 173.331 174.600 0.153 0.000 1.082 81 S CA -0.741 57.538 58.200 0.133 0.000 1.009 81 S CB 1.854 65.103 63.200 0.082 0.000 1.069 81 S HN 0.395 nan 8.310 nan 0.000 0.500 82 V N 2.004 122.001 119.914 0.137 0.000 2.444 82 V HA 0.572 4.694 4.120 0.004 0.000 0.294 82 V C -0.398 175.759 176.094 0.106 0.000 1.022 82 V CA -0.473 61.901 62.300 0.124 0.000 0.850 82 V CB 1.394 33.292 31.823 0.125 0.000 0.992 82 V HN 1.052 nan 8.190 nan 0.000 0.426 83 T N 7.314 121.922 114.554 0.090 0.000 2.807 83 T HA 0.545 4.897 4.350 0.004 0.000 0.279 83 T C -2.724 172.014 174.700 0.063 0.000 0.993 83 T CA -1.273 60.871 62.100 0.073 0.000 0.970 83 T CB 2.219 71.127 68.868 0.066 0.000 0.950 83 T HN 0.469 nan 8.240 nan 0.000 0.441 84 P HA 0.382 nan 4.420 nan 0.000 0.281 84 P C 0.304 177.649 177.300 0.076 0.000 1.249 84 P CA -0.572 62.564 63.100 0.059 0.000 0.810 84 P CB 0.938 32.666 31.700 0.047 0.000 1.008 85 A N 2.119 124.987 122.820 0.081 0.000 2.066 85 A HA 0.119 4.441 4.320 0.004 0.000 0.218 85 A C 0.744 178.396 177.584 0.114 0.000 1.157 85 A CA 1.226 53.329 52.037 0.110 0.000 0.670 85 A CB -0.374 18.685 19.000 0.099 0.000 0.804 85 A HN 0.423 nan 8.150 nan 0.000 0.453 86 V N -0.864 119.099 119.914 0.082 0.000 2.686 86 V HA 0.605 4.727 4.120 0.004 0.000 0.306 86 V C -0.494 175.636 176.094 0.060 0.000 1.065 86 V CA -0.308 62.037 62.300 0.075 0.000 0.894 86 V CB 1.620 33.475 31.823 0.055 0.000 1.004 86 V HN 0.198 nan 8.190 nan 0.000 0.424 87 T N 3.994 118.584 114.554 0.060 0.000 2.933 87 T HA 0.459 4.811 4.350 0.004 0.000 0.305 87 T C -0.678 174.048 174.700 0.043 0.000 1.092 87 T CA -0.611 61.517 62.100 0.047 0.000 1.008 87 T CB 1.690 70.585 68.868 0.045 0.000 1.102 87 T HN 0.756 nan 8.240 nan 0.000 0.469 88 R N 2.988 123.508 120.500 0.034 0.000 2.438 88 R HA 0.581 4.923 4.340 0.004 0.000 0.287 88 R C -1.135 175.183 176.300 0.029 0.000 1.077 88 R CA -0.276 55.843 56.100 0.031 0.000 1.034 88 R CB 0.470 30.785 30.300 0.025 0.000 0.993 88 R HN 0.468 nan 8.270 nan 0.000 0.459 89 V N 4.718 124.650 119.914 0.030 0.000 2.443 89 V HA 0.170 4.293 4.120 0.004 0.000 0.293 89 V C -0.297 175.811 176.094 0.024 0.000 1.021 89 V CA -1.007 61.309 62.300 0.027 0.000 0.848 89 V CB 1.485 33.326 31.823 0.030 0.000 0.998 89 V HN 0.766 nan 8.190 nan 0.000 0.424 90 E N 5.446 125.658 120.200 0.020 0.000 2.436 90 E HA 0.117 4.469 4.350 0.004 0.000 0.262 90 E C -2.367 174.244 176.600 0.018 0.000 1.063 90 E CA -1.782 54.629 56.400 0.018 0.000 0.944 90 E CB 0.211 29.919 29.700 0.014 0.000 0.950 90 E HN 0.378 nan 8.360 nan 0.000 0.444 91 P HA -0.064 nan 4.420 nan 0.000 0.264 91 P C -0.666 176.643 177.300 0.015 0.000 1.193 91 P CA 0.288 63.398 63.100 0.017 0.000 0.763 91 P CB -0.109 31.601 31.700 0.016 0.000 0.810 92 N N 0.337 119.047 118.700 0.015 0.000 2.705 92 N HA -0.143 4.599 4.740 0.004 0.000 0.255 92 N C 0.420 175.937 175.510 0.011 0.000 1.008 92 N CA 1.010 54.067 53.050 0.013 0.000 0.742 92 N CB -1.336 37.158 38.487 0.011 0.000 0.906 92 N HN 0.755 nan 8.380 nan 0.000 0.541 93 G N -1.608 107.200 108.800 0.012 0.000 2.749 93 G HA2 0.875 4.838 3.960 0.004 0.000 0.300 93 G HA3 0.875 4.838 3.960 0.004 0.000 0.300 93 G C -0.812 174.094 174.900 0.010 0.000 1.352 93 G CA -0.224 44.882 45.100 0.010 0.000 0.789 93 G HN 0.475 nan 8.290 nan 0.000 0.509 94 G N -1.636 107.169 108.800 0.008 0.000 2.742 94 G HA2 0.792 4.754 3.960 0.004 0.000 0.296 94 G HA3 0.792 4.754 3.960 0.004 0.000 0.296 94 G C -0.828 174.076 174.900 0.007 0.000 1.436 94 G CA 0.496 45.599 45.100 0.006 0.000 0.928 94 G HN 1.475 nan 8.290 nan 0.000 0.520 95 A N -0.046 122.779 122.820 0.007 0.000 2.313 95 A HA 0.908 5.230 4.320 0.004 0.000 0.323 95 A C -0.818 176.767 177.584 0.002 0.000 1.133 95 A CA -0.717 51.325 52.037 0.009 0.000 0.847 95 A CB 1.885 20.895 19.000 0.018 0.000 1.308 95 A HN 1.327 nan 8.150 nan 0.000 0.475 96 V N 1.168 121.086 119.914 0.006 0.000 2.487 96 V HA 0.421 4.543 4.120 0.004 0.000 0.298 96 V C -0.503 175.597 176.094 0.010 0.000 1.028 96 V CA -0.202 62.099 62.300 0.001 0.000 0.860 96 V CB 1.051 32.876 31.823 0.003 0.000 0.991 96 V HN 0.701 nan 8.190 nan 0.000 0.427 97 L N 4.656 125.882 121.223 0.005 0.000 2.331 97 L HA 0.696 5.038 4.340 0.004 0.000 0.275 97 L C 0.061 176.947 176.870 0.028 0.000 1.022 97 L CA -0.662 54.191 54.840 0.021 0.000 0.812 97 L CB 1.696 43.765 42.059 0.016 0.000 1.257 97 L HN 0.538 nan 8.230 nan 0.000 0.435 98 R N 2.660 123.190 120.500 0.051 0.000 2.409 98 R HA 0.582 4.924 4.340 0.004 0.000 0.313 98 R C -1.262 175.103 176.300 0.108 0.000 0.953 98 R CA -0.510 55.631 56.100 0.069 0.000 0.849 98 R CB 1.127 31.466 30.300 0.065 0.000 1.171 98 R HN 0.589 nan 8.270 nan 0.000 0.458 99 I N 3.947 124.605 120.570 0.147 0.000 2.312 99 I HA 0.365 4.537 4.170 0.004 0.000 0.290 99 I C -0.008 176.357 176.117 0.413 0.000 1.008 99 I CA -0.499 60.948 61.300 0.245 0.000 1.226 99 I CB 1.774 39.916 38.000 0.236 0.000 1.371 99 I HN 0.592 nan 8.210 nan 0.000 0.468 100 A N 6.315 129.350 122.820 0.358 0.000 2.318 100 A HA 0.517 4.839 4.320 0.004 0.000 0.324 100 A C -1.210 176.573 177.584 0.332 0.000 1.170 100 A CA -0.421 51.838 52.037 0.370 0.000 0.810 100 A CB 0.776 19.897 19.000 0.201 0.000 1.198 100 A HN 0.592 nan 8.150 nan 0.000 0.484 101 Y N 2.798 123.186 120.300 0.148 0.000 2.327 101 Y HA 0.485 5.037 4.550 0.003 0.000 0.336 101 Y C -0.489 175.279 175.900 -0.221 0.000 1.035 101 Y CA -1.293 56.644 58.100 -0.272 0.000 1.165 101 Y CB 1.239 39.537 38.460 -0.270 0.000 1.181 101 Y HN 0.568 nan 8.280 nan 0.000 0.494 102 L N 7.455 128.270 121.223 -0.679 0.000 2.282 102 L HA 0.335 4.677 4.340 0.004 0.000 0.287 102 L C -0.129 176.073 176.870 -1.113 0.000 1.075 102 L CA -0.666 53.763 54.840 -0.685 0.000 0.839 102 L CB -0.026 41.790 42.059 -0.404 0.000 1.219 102 L HN 0.656 nan 8.230 nan 0.000 0.434 103 K N 4.274 124.033 120.400 -1.069 0.000 2.327 103 K HA 0.147 4.469 4.320 0.004 0.000 0.254 103 K C -0.743 175.541 176.600 -0.526 0.000 1.251 103 K CA 1.243 57.029 56.287 -0.837 0.000 1.261 103 K CB -0.383 31.920 32.500 -0.329 0.000 0.766 103 K HN 0.729 nan 8.250 nan 0.000 0.510 104 A N 5.835 128.382 122.820 -0.455 0.000 2.498 104 A HA 0.585 4.907 4.320 0.004 0.000 0.298 104 A C -2.610 174.937 177.584 -0.063 0.000 1.075 104 A CA -1.584 50.324 52.037 -0.215 0.000 0.714 104 A CB 1.072 19.924 19.000 -0.247 0.000 1.299 104 A HN 0.609 nan 8.150 nan 0.000 0.407 105 P HA 0.278 nan 4.420 nan 0.000 0.258 105 P C -1.031 176.281 177.300 0.019 0.000 1.214 105 P CA 0.780 63.885 63.100 0.008 0.000 0.872 105 P CB -0.096 31.607 31.700 0.005 0.000 0.890 106 L N 5.670 126.914 121.223 0.035 0.000 2.354 106 L HA 0.505 4.848 4.340 0.004 0.000 0.264 106 L C -2.090 174.849 176.870 0.115 0.000 1.008 106 L CA -2.639 52.231 54.840 0.049 0.000 0.819 106 L CB 1.869 43.876 42.059 -0.086 0.000 1.339 106 L HN 0.109 nan 8.230 nan 0.000 0.420 107 P HA 0.015 nan 4.420 nan 0.000 0.265 107 P C 0.453 177.858 177.300 0.175 0.000 1.187 107 P CA -0.039 63.141 63.100 0.133 0.000 0.766 107 P CB 0.551 32.328 31.700 0.127 0.000 0.820 108 T N -2.945 111.690 114.554 0.134 0.000 3.037 108 T HA -0.036 4.316 4.350 0.004 0.000 0.251 108 T C 0.809 175.568 174.700 0.098 0.000 1.079 108 T CA 0.487 62.666 62.100 0.132 0.000 1.067 108 T CB -0.217 68.711 68.868 0.099 0.000 0.948 108 T HN 0.465 nan 8.240 nan 0.000 0.496 109 D N 1.387 121.841 120.400 0.090 0.000 2.431 109 D HA 0.089 4.732 4.640 0.004 0.000 0.213 109 D C 0.684 177.047 176.300 0.105 0.000 1.130 109 D CA -0.496 53.552 54.000 0.079 0.000 0.834 109 D CB 0.273 41.110 40.800 0.063 0.000 0.985 109 D HN 0.659 nan 8.370 nan 0.000 0.504 110 R N -0.670 119.877 120.500 0.080 0.000 2.690 110 R HA 0.380 4.722 4.340 0.004 0.000 0.269 110 R C -1.105 175.229 176.300 0.056 0.000 1.037 110 R CA -0.788 55.313 56.100 0.002 0.000 0.877 110 R CB 1.026 31.374 30.300 0.081 0.000 1.255 110 R HN -0.243 nan 8.270 nan 0.000 0.467 111 E N 1.088 121.294 120.200 0.011 0.000 2.415 111 E HA 0.123 4.475 4.350 0.004 0.000 0.262 111 E C -0.587 176.245 176.600 0.386 0.000 1.038 111 E CA 0.379 56.914 56.400 0.226 0.000 0.921 111 E CB 0.988 30.865 29.700 0.296 0.000 0.950 111 E HN 0.398 nan 8.360 nan 0.000 0.438 112 S N 1.634 117.613 115.700 0.465 0.000 2.537 112 S HA 0.400 4.872 4.470 0.004 0.000 0.301 112 S C -0.954 173.766 174.600 0.201 0.000 1.092 112 S CA -0.738 57.682 58.200 0.367 0.000 1.048 112 S CB 1.009 64.434 63.200 0.375 0.000 1.053 112 S HN 0.306 nan 8.310 nan 0.000 0.501 113 L N 3.647 124.757 121.223 -0.187 0.000 2.287 113 L HA 0.699 5.041 4.340 0.004 0.000 0.287 113 L C -1.642 174.763 176.870 -0.774 0.000 1.022 113 L CA 0.014 54.502 54.840 -0.587 0.000 0.814 113 L CB -0.096 41.428 42.059 -0.891 0.000 1.217 113 L HN 0.551 nan 8.230 nan 0.000 0.420 114 F N 2.881 122.546 119.950 -0.476 0.000 2.654 114 F HA 0.648 5.177 4.527 0.003 0.000 0.334 114 F C -1.054 174.407 175.800 -0.564 0.000 1.078 114 F CA -0.265 57.542 58.000 -0.322 0.000 0.986 114 F CB 1.571 40.448 39.000 -0.205 0.000 1.362 114 F HN 0.328 nan 8.300 nan 0.000 0.498 115 W N 2.251 123.551 121.300 -0.000 0.000 2.781 115 W HA 0.617 5.281 4.660 0.006 0.000 0.333 115 W C -1.420 175.020 176.519 -0.130 0.000 1.047 115 W CA -0.643 56.633 57.345 -0.116 0.000 1.236 115 W CB 1.534 30.914 29.460 -0.133 0.000 1.394 115 W HN 0.118 nan 8.180 nan 0.000 0.466 116 L N 5.130 126.396 121.223 0.071 0.000 2.276 116 L HA 0.475 4.817 4.340 0.004 0.000 0.286 116 L C -0.382 176.457 176.870 -0.052 0.000 1.061 116 L CA -0.124 54.714 54.840 -0.004 0.000 0.807 116 L CB 0.210 42.295 42.059 0.043 0.000 1.177 116 L HN 0.348 nan 8.230 nan 0.000 0.429 117 N N 6.411 124.864 118.700 -0.412 0.000 2.405 117 N HA 0.485 5.227 4.740 0.004 0.000 0.299 117 N C -1.170 174.071 175.510 -0.449 0.000 1.075 117 N CA -0.513 52.136 53.050 -0.669 0.000 0.884 117 N CB 2.309 39.800 38.487 -1.660 0.000 1.194 117 N HN 0.410 nan 8.380 nan 0.000 0.491 118 I N 2.611 123.086 120.570 -0.158 0.000 2.447 118 I HA 0.320 4.492 4.170 0.004 0.000 0.287 118 I C -0.645 175.522 176.117 0.083 0.000 1.023 118 I CA -0.615 60.709 61.300 0.039 0.000 1.083 118 I CB 1.590 39.696 38.000 0.177 0.000 1.245 118 I HN 0.295 nan 8.210 nan 0.000 0.434 119 L N 6.437 127.778 121.223 0.196 0.000 2.333 119 L HA 0.467 4.809 4.340 0.004 0.000 0.280 119 L C -0.011 176.962 176.870 0.172 0.000 1.004 119 L CA -0.155 54.820 54.840 0.225 0.000 0.820 119 L CB 1.566 43.855 42.059 0.383 0.000 1.247 119 L HN 0.600 nan 8.230 nan 0.000 0.416 120 E N 4.215 124.495 120.200 0.132 0.000 2.167 120 E HA 0.386 4.738 4.350 0.004 0.000 0.284 120 E C -1.479 175.182 176.600 0.102 0.000 1.016 120 E CA -0.460 56.003 56.400 0.106 0.000 0.817 120 E CB 1.119 30.874 29.700 0.091 0.000 1.080 120 E HN 0.518 nan 8.360 nan 0.000 0.397 121 V N 5.906 125.873 119.914 0.088 0.000 2.250 121 V HA 0.391 4.514 4.120 0.004 0.000 0.268 121 V C -1.866 174.265 176.094 0.062 0.000 1.043 121 V CA -0.595 61.749 62.300 0.073 0.000 0.814 121 V CB 0.738 32.594 31.823 0.056 0.000 1.072 121 V HN 0.683 nan 8.190 nan 0.000 0.451 122 P HA 0.488 nan 4.420 nan 0.000 0.249 122 P C -2.449 174.886 177.300 0.057 0.000 1.846 122 P CA -0.375 62.762 63.100 0.061 0.000 1.138 122 P CB 0.878 nan 31.700 nan 0.000 1.840 123 P HA 0.884 nan 4.420 nan 0.000 0.294 123 P C -0.264 177.053 177.300 0.029 0.000 0.929 123 P CA 0.274 63.403 63.100 0.048 0.000 0.587 123 P CB 0.769 32.508 31.700 0.066 0.000 1.518 135 S N 0.539 116.392 115.700 0.255 0.000 2.593 135 S HA 0.788 5.260 4.470 0.004 0.000 0.297 135 S C -0.697 173.972 174.600 0.115 0.000 1.112 135 S CA -0.095 58.199 58.200 0.157 0.000 1.043 135 S CB 1.232 64.518 63.200 0.144 0.000 1.054 135 S HN 0.414 nan 8.310 nan 0.000 0.516 136 F N 1.560 121.568 119.950 0.097 0.000 2.520 136 F HA 0.826 5.355 4.527 0.004 0.000 0.322 136 F C -0.125 175.723 175.800 0.080 0.000 1.103 136 F CA -1.238 56.807 58.000 0.075 0.000 0.926 136 F CB 0.794 39.829 39.000 0.058 0.000 1.154 136 F HN 0.662 nan 8.300 nan 0.000 0.453 137 R N 3.186 123.721 120.500 0.057 0.000 2.480 137 R HA 0.594 4.937 4.340 0.004 0.000 0.306 137 R C -1.212 175.073 176.300 -0.026 0.000 0.958 137 R CA -0.091 56.038 56.100 0.049 0.000 0.861 137 R CB 1.737 32.081 30.300 0.073 0.000 1.171 137 R HN 0.809 nan 8.270 nan 0.000 0.445 138 S N 2.587 118.255 115.700 -0.053 0.000 2.593 138 S HA 0.548 5.021 4.470 0.004 0.000 0.297 138 S C -0.780 173.601 174.600 -0.365 0.000 1.112 138 S CA -0.658 57.419 58.200 -0.206 0.000 1.043 138 S CB 1.508 64.658 63.200 -0.084 0.000 1.054 138 S HN 0.570 nan 8.310 nan 0.000 0.516 139 R N 2.040 122.152 120.500 -0.645 0.000 2.507 139 R HA 0.424 4.766 4.340 0.004 0.000 0.298 139 R C -1.941 174.031 176.300 -0.547 0.000 1.087 139 R CA -0.278 55.553 56.100 -0.448 0.000 0.917 139 R CB 0.434 30.573 30.300 -0.268 0.000 1.173 139 R HN 0.500 nan 8.270 nan 0.000 0.472 140 F N 2.236 122.230 119.950 0.073 0.000 2.450 140 F HA 0.466 4.996 4.527 0.004 0.000 0.332 140 F C 0.498 176.186 175.800 -0.186 0.000 1.093 140 F CA -0.938 57.054 58.000 -0.014 0.000 1.003 140 F CB 1.486 40.441 39.000 -0.075 0.000 1.151 140 F HN 0.110 nan 8.300 nan 0.000 0.474 141 K N 2.685 122.901 120.400 -0.307 0.000 2.350 141 K HA 0.356 4.679 4.320 0.004 0.000 0.279 141 K C -0.849 175.270 176.600 -0.802 0.000 1.027 141 K CA -0.217 55.494 56.287 -0.959 0.000 0.969 141 K CB 0.894 32.672 32.500 -1.203 0.000 0.954 141 K HN 0.567 nan 8.250 nan 0.000 0.474 142 L N 4.666 125.371 121.223 -0.863 0.000 2.319 142 L HA 0.391 4.733 4.340 0.004 0.000 0.281 142 L C -1.393 175.118 176.870 -0.598 0.000 1.005 142 L CA -0.795 53.703 54.840 -0.570 0.000 0.828 142 L CB 0.460 42.301 42.059 -0.364 0.000 1.227 142 L HN 0.483 nan 8.230 nan 0.000 0.415 143 F N 5.163 125.042 119.950 -0.119 0.000 2.334 143 F HA 0.259 4.789 4.527 0.004 0.000 0.367 143 F C -0.040 175.829 175.800 0.115 0.000 1.115 143 F CA -0.525 57.452 58.000 -0.039 0.000 1.116 143 F CB 0.740 39.704 39.000 -0.061 0.000 1.230 143 F HN 0.286 nan 8.300 nan 0.000 0.484 144 F N 5.105 125.190 119.950 0.225 0.000 2.445 144 F HA 0.425 4.957 4.527 0.008 0.000 0.359 144 F C 0.214 176.138 175.800 0.206 0.000 1.101 144 F CA -0.452 57.674 58.000 0.210 0.000 1.177 144 F CB 0.423 39.549 39.000 0.210 0.000 1.110 144 F HN 0.400 nan 8.300 nan 0.000 0.522 145 R N 8.186 128.398 120.500 -0.479 0.000 2.371 145 R HA 0.430 4.772 4.340 0.004 0.000 0.312 145 R C -2.808 173.233 176.300 -0.431 0.000 0.980 145 R CA -2.125 53.810 56.100 -0.275 0.000 0.867 145 R CB 1.091 31.340 30.300 -0.084 0.000 1.163 145 R HN 0.363 nan 8.270 nan 0.000 0.492 146 P HA 0.006 nan 4.420 nan 0.000 0.265 146 P C 0.159 177.416 177.300 -0.071 0.000 1.187 146 P CA 0.221 63.252 63.100 -0.114 0.000 0.766 146 P CB 0.984 32.707 31.700 0.038 0.000 0.820 147 S N 1.788 117.466 115.700 -0.037 0.000 2.374 147 S HA -0.221 4.251 4.470 0.004 0.000 0.227 147 S C 1.641 176.247 174.600 0.010 0.000 1.037 147 S CA 1.391 59.584 58.200 -0.011 0.000 1.024 147 S CB -0.627 62.582 63.200 0.014 0.000 0.861 147 S HN 0.671 nan 8.310 nan 0.000 0.456 148 Q N 1.541 121.353 119.800 0.020 0.000 2.515 148 Q HA 0.013 4.355 4.340 0.004 0.000 0.212 148 Q C 0.071 176.094 176.000 0.039 0.000 0.970 148 Q CA 0.531 56.351 55.803 0.029 0.000 0.941 148 Q CB -0.674 28.082 28.738 0.031 0.000 0.998 148 Q HN 0.492 nan 8.270 nan 0.000 0.518 149 L N 1.890 123.138 121.223 0.041 0.000 2.328 149 L HA 0.293 4.636 4.340 0.004 0.000 0.280 149 L C 0.885 177.869 176.870 0.189 0.000 1.111 149 L CA -0.106 54.800 54.840 0.110 0.000 0.909 149 L CB 0.536 42.602 42.059 0.011 0.000 1.277 149 L HN -0.056 nan 8.230 nan 0.000 0.433 150 K N 0.251 120.746 120.400 0.158 0.000 2.374 150 K HA 0.178 4.500 4.320 0.004 0.000 0.202 150 K C 0.687 177.297 176.600 0.016 0.000 1.040 150 K CA -0.027 56.301 56.287 0.068 0.000 1.085 150 K CB 0.798 33.323 32.500 0.041 0.000 0.873 150 K HN 0.368 nan 8.250 nan 0.000 0.539 151 S N 0.649 116.378 115.700 0.047 0.000 2.651 151 S HA 0.019 4.491 4.470 0.004 0.000 0.246 151 S C 1.163 175.441 174.600 -0.536 0.000 1.039 151 S CA -0.269 57.868 58.200 -0.105 0.000 1.013 151 S CB 0.711 63.932 63.200 0.034 0.000 0.861 151 S HN 0.039 nan 8.310 nan 0.000 0.485 152 V N 2.651 122.004 119.914 -0.934 0.000 2.324 152 V HA -0.246 3.876 4.120 0.004 0.000 0.250 152 V C 1.676 177.386 176.094 -0.641 0.000 1.060 152 V CA 2.145 63.638 62.300 -1.345 0.000 1.042 152 V CB -0.322 30.968 31.823 -0.887 0.000 0.650 152 V HN 0.438 nan 8.190 nan 0.000 0.450 153 D N -0.272 119.910 120.400 -0.364 0.000 2.311 153 D HA -0.094 4.548 4.640 0.004 0.000 0.212 153 D C 2.162 178.370 176.300 -0.155 0.000 0.972 153 D CA 1.612 55.491 54.000 -0.201 0.000 0.887 153 D CB -0.005 40.727 40.800 -0.112 0.000 0.915 153 D HN 0.538 nan 8.370 nan 0.000 0.497 154 S N -0.150 115.437 115.700 -0.188 0.000 2.535 154 S HA 0.201 4.674 4.470 0.004 0.000 0.214 154 S C 1.899 176.423 174.600 -0.126 0.000 0.980 154 S CA 0.217 58.349 58.200 -0.115 0.000 0.907 154 S CB 0.718 63.875 63.200 -0.072 0.000 0.790 154 S HN 0.288 nan 8.310 nan 0.000 0.510 155 A N 2.199 124.899 122.820 -0.199 0.000 1.873 155 A HA 0.193 4.515 4.320 0.004 0.000 0.215 155 A C 2.365 179.888 177.584 -0.101 0.000 1.186 155 A CA 1.466 53.420 52.037 -0.139 0.000 0.616 155 A CB -1.164 17.726 19.000 -0.183 0.000 0.823 155 A HN 0.506 nan 8.150 nan 0.000 0.442 156 A N -0.512 122.235 122.820 -0.122 0.000 1.978 156 A HA 0.064 4.386 4.320 0.004 0.000 0.220 156 A C 2.190 179.735 177.584 -0.065 0.000 1.170 156 A CA 1.839 53.847 52.037 -0.049 0.000 0.636 156 A CB -1.191 17.811 19.000 0.003 0.000 0.810 156 A HN 0.843 nan 8.150 nan 0.000 0.448 157 G N -1.162 107.498 108.800 -0.232 0.000 2.920 157 G HA2 0.064 4.027 3.960 0.004 0.000 0.208 157 G HA3 0.064 4.027 3.960 0.004 0.000 0.208 157 G C 1.171 176.081 174.900 0.016 0.000 1.159 157 G CA 0.521 45.528 45.100 -0.154 0.000 0.784 157 G HN 0.597 nan 8.290 nan 0.000 0.535 158 K N -0.215 120.199 120.400 0.023 0.000 2.358 158 K HA 0.298 4.620 4.320 0.004 0.000 0.200 158 K C 0.296 176.918 176.600 0.038 0.000 1.030 158 K CA -0.361 55.948 56.287 0.036 0.000 1.097 158 K CB 0.613 33.122 32.500 0.015 0.000 0.862 158 K HN 0.202 nan 8.250 nan 0.000 0.534 159 L N 3.301 124.562 121.223 0.062 0.000 2.485 159 L HA -0.012 4.330 4.340 0.004 0.000 0.275 159 L C 0.556 177.421 176.870 -0.008 0.000 1.207 159 L CA 0.234 55.045 54.840 -0.049 0.000 0.855 159 L CB 0.160 42.182 42.059 -0.060 0.000 1.114 159 L HN 0.209 nan 8.230 nan 0.000 0.485 160 Q N 2.218 121.902 119.800 -0.193 0.000 2.345 160 Q HA 0.487 4.829 4.340 0.004 0.000 0.268 160 Q C -1.771 174.082 176.000 -0.244 0.000 1.054 160 Q CA -0.887 54.892 55.803 -0.041 0.000 0.835 160 Q CB 1.893 30.635 28.738 0.008 0.000 1.339 160 Q HN 0.430 nan 8.270 nan 0.000 0.447 161 W N 1.441 122.721 121.300 -0.034 0.000 2.781 161 W HA 0.584 5.246 4.660 0.003 0.000 0.345 161 W C -0.430 176.031 176.519 -0.096 0.000 1.085 161 W CA -0.467 56.828 57.345 -0.083 0.000 1.198 161 W CB 1.960 31.346 29.460 -0.122 0.000 1.423 161 W HN 0.762 nan 8.180 nan 0.000 0.532 162 K N 0.296 120.743 120.400 0.079 0.000 2.575 162 K HA 0.628 4.950 4.320 0.004 0.000 0.279 162 K C -1.567 175.009 176.600 -0.040 0.000 0.969 162 K CA -0.859 55.435 56.287 0.012 0.000 0.868 162 K CB 1.249 33.785 32.500 0.060 0.000 1.457 162 K HN 0.200 nan 8.250 nan 0.000 0.426 163 F N 1.517 121.524 119.950 0.095 0.000 2.418 163 F HA 0.254 4.783 4.527 0.004 0.000 0.341 163 F C 0.979 176.814 175.800 0.058 0.000 1.120 163 F CA -0.479 57.566 58.000 0.076 0.000 1.232 163 F CB 0.923 39.958 39.000 0.057 0.000 1.175 163 F HN 0.456 nan 8.300 nan 0.000 0.569 164 L N 1.533 122.919 121.223 0.271 0.000 2.717 164 L HA 0.342 4.684 4.340 0.004 0.000 0.239 164 L C 0.788 177.742 176.870 0.140 0.000 1.086 164 L CA 0.761 55.697 54.840 0.160 0.000 0.897 164 L CB -0.462 41.661 42.059 0.107 0.000 1.214 164 L HN 0.732 nan 8.230 nan 0.000 0.508 175 V N 1.921 121.947 119.914 0.187 0.000 3.001 175 V HA 0.995 5.117 4.120 0.004 0.000 0.314 175 V C -0.678 175.525 176.094 0.181 0.000 1.099 175 V CA -0.746 61.641 62.300 0.146 0.000 0.989 175 V CB 1.764 33.614 31.823 0.045 0.000 1.040 175 V HN 1.565 nan 8.190 nan 0.000 0.434 176 Q N 1.767 121.636 119.800 0.116 0.000 2.347 176 Q HA 0.727 5.069 4.340 0.004 0.000 0.271 176 Q C -2.118 173.801 176.000 -0.134 0.000 1.064 176 Q CA -0.672 55.147 55.803 0.026 0.000 0.800 176 Q CB 2.633 31.361 28.738 -0.015 0.000 1.304 176 Q HN 1.016 nan 8.270 nan 0.000 0.438 177 V N 4.151 123.852 119.914 -0.355 0.000 2.483 177 V HA 0.494 4.616 4.120 0.004 0.000 0.295 177 V C -1.069 174.736 176.094 -0.482 0.000 1.035 177 V CA -0.553 61.221 62.300 -0.877 0.000 0.896 177 V CB 1.729 32.658 31.823 -1.491 0.000 0.986 177 V HN 0.926 nan 8.190 nan 0.000 0.447 178 N N 4.608 123.041 118.700 -0.444 0.000 2.417 178 N HA 0.282 5.024 4.740 0.004 0.000 0.274 178 N C -1.108 174.266 175.510 -0.227 0.000 0.987 178 N CA -0.477 52.426 53.050 -0.244 0.000 0.912 178 N CB 1.144 39.544 38.487 -0.145 0.000 1.177 178 N HN 0.720 nan 8.380 nan 0.000 0.490 179 N N 4.720 123.317 118.700 -0.172 0.000 2.589 179 N HA 0.262 5.004 4.740 0.004 0.000 0.232 179 N C -2.179 173.254 175.510 -0.130 0.000 1.015 179 N CA -2.150 50.802 53.050 -0.164 0.000 0.931 179 N CB 1.071 39.446 38.487 -0.187 0.000 1.150 179 N HN 0.446 nan 8.380 nan 0.000 0.512 180 P HA 0.122 nan 4.420 nan 0.000 0.249 180 P C -0.462 176.832 177.300 -0.011 0.000 1.583 180 P CA -0.002 63.129 63.100 0.051 0.000 0.988 180 P CB -0.217 31.513 31.700 0.049 0.000 1.530 181 T N -3.800 110.557 114.554 -0.329 0.000 2.926 181 T HA 0.527 4.880 4.350 0.004 0.000 0.289 181 T C -2.434 171.567 174.700 -1.164 0.000 1.054 181 T CA -2.308 59.532 62.100 -0.432 0.000 1.015 181 T CB 1.967 70.772 68.868 -0.105 0.000 1.167 181 T HN -0.300 nan 8.240 nan 0.000 0.526 182 P HA 0.185 nan 4.420 nan 0.000 0.249 182 P C -0.774 175.960 177.300 -0.944 0.000 1.229 182 P CA 0.150 62.587 63.100 -1.105 0.000 0.788 182 P CB -0.371 30.919 31.700 -0.683 0.000 1.072 183 Y N -1.266 118.765 120.300 -0.448 0.000 2.446 183 Y HA 0.383 4.934 4.550 0.001 0.000 0.338 183 Y C 0.915 176.580 175.900 -0.391 0.000 1.055 183 Y CA -1.321 56.582 58.100 -0.328 0.000 1.101 183 Y CB 0.485 38.779 38.460 -0.276 0.000 1.221 183 Y HN -0.212 nan 8.280 nan 0.000 0.460 184 Y N 0.732 120.953 120.300 -0.133 0.000 2.480 184 Y HA 0.342 4.894 4.550 0.002 0.000 0.338 184 Y C -0.016 175.741 175.900 -0.238 0.000 1.220 184 Y CA -0.058 57.952 58.100 -0.150 0.000 1.430 184 Y CB 0.486 38.925 38.460 -0.035 0.000 1.311 184 Y HN 0.204 nan 8.280 nan 0.000 0.575 185 V N 2.817 122.658 119.914 -0.121 0.000 2.443 185 V HA 0.288 4.410 4.120 0.004 0.000 0.293 185 V C -0.688 175.168 176.094 -0.397 0.000 1.021 185 V CA -0.923 61.193 62.300 -0.307 0.000 0.848 185 V CB 1.668 33.256 31.823 -0.392 0.000 0.998 185 V HN 0.754 nan 8.190 nan 0.000 0.424 186 S N 5.123 120.642 115.700 -0.301 0.000 2.442 186 S HA 0.707 5.179 4.470 0.004 0.000 0.297 186 S C -0.677 173.797 174.600 -0.211 0.000 1.131 186 S CA -0.305 57.803 58.200 -0.154 0.000 1.092 186 S CB 0.563 63.788 63.200 0.042 0.000 0.998 186 S HN 0.446 nan 8.310 nan 0.000 0.478 187 F N 1.412 121.478 119.950 0.195 0.000 2.415 187 F HA 0.487 5.017 4.527 0.005 0.000 0.348 187 F C 1.118 177.022 175.800 0.174 0.000 1.119 187 F CA -0.938 57.188 58.000 0.210 0.000 1.069 187 F CB 1.069 40.224 39.000 0.258 0.000 1.124 187 F HN 0.712 nan 8.300 nan 0.000 0.472 188 A N 2.204 125.208 122.820 0.306 0.000 2.072 188 A HA 0.258 4.580 4.320 0.004 0.000 0.216 188 A C 0.546 178.249 177.584 0.198 0.000 1.156 188 A CA 0.996 53.160 52.037 0.211 0.000 0.701 188 A CB -0.268 18.820 19.000 0.145 0.000 0.816 188 A HN 0.701 nan 8.150 nan 0.000 0.458 189 S N -2.422 113.416 115.700 0.231 0.000 2.558 189 S HA 0.569 5.041 4.470 0.004 0.000 0.277 189 S C -1.322 173.339 174.600 0.101 0.000 1.143 189 S CA -0.574 57.709 58.200 0.138 0.000 0.865 189 S CB 1.303 64.551 63.200 0.080 0.000 1.102 189 S HN 0.512 nan 8.310 nan 0.000 0.454 190 V N 1.620 121.506 119.914 -0.048 0.000 2.760 190 V HA 0.709 4.831 4.120 0.004 0.000 0.309 190 V C -0.925 175.039 176.094 -0.217 0.000 1.077 190 V CA -0.489 61.661 62.300 -0.250 0.000 0.910 190 V CB 1.825 33.228 31.823 -0.699 0.000 1.008 190 V HN 1.020 nan 8.190 nan 0.000 0.424 191 E N 4.061 124.126 120.200 -0.226 0.000 2.331 191 E HA 0.565 4.917 4.350 0.004 0.000 0.275 191 E C -1.583 174.905 176.600 -0.186 0.000 0.895 191 E CA -0.829 55.477 56.400 -0.156 0.000 0.753 191 E CB 2.940 32.580 29.700 -0.100 0.000 1.216 191 E HN 0.456 nan 8.360 nan 0.000 0.434 192 L N 3.344 124.491 121.223 -0.126 0.000 2.312 192 L HA 0.549 4.891 4.340 0.004 0.000 0.281 192 L C -0.247 176.589 176.870 -0.056 0.000 1.070 192 L CA -0.517 54.269 54.840 -0.091 0.000 0.805 192 L CB 0.525 42.571 42.059 -0.021 0.000 1.174 192 L HN 0.424 nan 8.230 nan 0.000 0.434 193 I N 3.370 123.910 120.570 -0.051 0.000 2.533 193 I HA 0.452 4.624 4.170 0.004 0.000 0.290 193 I C -0.947 175.164 176.117 -0.009 0.000 1.056 193 I CA -0.712 60.566 61.300 -0.035 0.000 1.057 193 I CB 2.504 40.470 38.000 -0.057 0.000 1.240 193 I HN 0.201 nan 8.210 nan 0.000 0.423 194 V N 4.152 124.066 119.914 -0.000 0.000 2.532 194 V HA 0.265 4.388 4.120 0.004 0.000 0.294 194 V C -0.711 175.384 176.094 0.002 0.000 1.036 194 V CA -0.641 61.665 62.300 0.010 0.000 0.876 194 V CB 1.423 33.260 31.823 0.023 0.000 1.012 194 V HN 0.834 nan 8.190 nan 0.000 0.432 195 D N 4.086 124.485 120.400 -0.002 0.000 2.701 195 D HA -0.176 4.466 4.640 0.004 0.000 0.235 195 D C 1.385 177.680 176.300 -0.009 0.000 1.155 195 D CA 2.192 56.189 54.000 -0.005 0.000 0.649 195 D CB -1.087 39.712 40.800 -0.002 0.000 1.050 195 D HN 1.523 nan 8.370 nan 0.000 0.425 196 G N -0.822 107.970 108.800 -0.014 0.000 2.199 196 G HA2 -0.394 3.568 3.960 0.004 0.000 0.254 196 G HA3 -0.394 3.568 3.960 0.004 0.000 0.254 196 G C 0.408 175.299 174.900 -0.015 0.000 0.982 196 G CA 0.295 45.385 45.100 -0.017 0.000 0.632 196 G HN 0.532 nan 8.290 nan 0.000 0.529 197 R N 0.154 120.647 120.500 -0.011 0.000 2.265 197 R HA 0.506 4.849 4.340 0.004 0.000 0.314 197 R C -0.119 176.174 176.300 -0.011 0.000 1.053 197 R CA -0.329 55.767 56.100 -0.008 0.000 0.931 197 R CB 1.554 31.853 30.300 -0.002 0.000 1.024 197 R HN 0.097 nan 8.270 nan 0.000 0.457 198 V N 5.483 125.389 119.914 -0.013 0.000 2.435 198 V HA 0.402 4.525 4.120 0.004 0.000 0.290 198 V C 0.215 176.302 176.094 -0.012 0.000 1.030 198 V CA -0.654 61.635 62.300 -0.019 0.000 0.881 198 V CB 1.601 33.410 31.823 -0.023 0.000 0.983 198 V HN 0.707 nan 8.190 nan 0.000 0.445 199 M N 2.791 122.382 119.600 -0.014 0.000 2.093 199 M HA 0.475 4.957 4.480 0.004 0.000 0.297 199 M C -0.395 175.897 176.300 -0.014 0.000 0.938 199 M CA -0.254 55.044 55.300 -0.003 0.000 0.920 199 M CB 1.502 34.109 32.600 0.012 0.000 1.517 199 M HN 0.483 nan 8.290 nan 0.000 0.427 200 S N 2.044 117.740 115.700 -0.006 0.000 2.505 200 S HA 0.363 4.835 4.470 0.004 0.000 0.276 200 S C 0.872 175.476 174.600 0.007 0.000 1.274 200 S CA -0.617 57.578 58.200 -0.009 0.000 1.053 200 S CB 0.582 63.786 63.200 0.007 0.000 0.919 200 S HN 0.668 nan 8.310 nan 0.000 0.490 201 V N 2.560 122.466 119.914 -0.013 0.000 3.578 201 V HA 0.689 4.811 4.120 0.004 0.000 0.290 201 V C 0.837 177.013 176.094 0.136 0.000 1.376 201 V CA 0.487 62.814 62.300 0.046 0.000 1.083 201 V CB -0.980 30.863 31.823 0.032 0.000 0.911 201 V HN 1.231 nan 8.190 nan 0.000 0.433 202 G N 1.033 109.895 108.800 0.102 0.000 2.479 202 G HA2 0.060 4.022 3.960 0.004 0.000 0.686 202 G HA3 0.060 4.022 3.960 0.004 0.000 0.686 202 G C -0.689 174.334 174.900 0.206 0.000 1.295 202 G CA -0.350 44.854 45.100 0.172 0.000 0.922 202 G HN 0.824 nan 8.290 nan 0.000 0.582 203 K N -0.508 120.037 120.400 0.243 0.000 2.307 203 K HA 0.961 5.284 4.320 0.004 0.000 0.239 203 K C 0.550 177.372 176.600 0.371 0.000 1.083 203 K CA -0.327 56.145 56.287 0.308 0.000 0.913 203 K CB 1.982 34.624 32.500 0.236 0.000 1.322 203 K HN 2.530 nan 8.250 nan 0.000 0.514 204 G N -0.468 108.587 108.800 0.425 0.000 2.332 204 G HA2 0.239 4.201 3.960 0.004 0.000 0.265 204 G HA3 0.239 4.201 3.960 0.004 0.000 0.265 204 G C -1.958 173.231 174.900 0.482 0.000 1.329 204 G CA -0.528 44.795 45.100 0.373 0.000 0.949 204 G HN 0.693 nan 8.290 nan 0.000 0.476 205 M N 0.083 119.917 119.600 0.389 0.000 2.365 205 M HA 0.669 5.151 4.480 0.004 0.000 0.287 205 M C -1.811 174.657 176.300 0.280 0.000 1.154 205 M CA -0.872 54.614 55.300 0.310 0.000 0.941 205 M CB 2.262 35.019 32.600 0.261 0.000 1.704 205 M HN 1.013 nan 8.290 nan 0.000 0.479 206 V N 3.935 123.982 119.914 0.221 0.000 2.495 206 V HA 0.920 5.042 4.120 0.004 0.000 0.298 206 V C -0.306 175.782 176.094 -0.010 0.000 1.031 206 V CA -0.276 62.095 62.300 0.118 0.000 0.871 206 V CB 1.675 33.583 31.823 0.141 0.000 0.988 206 V HN 0.996 nan 8.190 nan 0.000 0.432 207 A N 8.219 130.985 122.820 -0.090 0.000 2.322 207 A HA 0.810 5.132 4.320 0.004 0.000 0.269 207 A C -2.569 174.714 177.584 -0.502 0.000 1.094 207 A CA -1.615 50.157 52.037 -0.440 0.000 0.807 207 A CB 0.205 19.093 19.000 -0.187 0.000 1.047 207 A HN 0.729 nan 8.150 nan 0.000 0.487 208 P HA 0.128 nan 4.420 nan 0.000 0.265 208 P C -0.434 176.631 177.300 -0.391 0.000 1.187 208 P CA 0.478 63.159 63.100 -0.698 0.000 0.766 208 P CB -0.212 31.036 31.700 -0.754 0.000 0.820 209 F N -0.782 119.066 119.950 -0.169 0.000 3.090 209 F HA -0.236 4.293 4.527 0.002 0.000 0.282 209 F C 0.380 176.113 175.800 -0.112 0.000 0.923 209 F CA 0.860 58.786 58.000 -0.124 0.000 0.977 209 F CB -2.749 36.185 39.000 -0.110 0.000 0.954 209 F HN 0.131 nan 8.300 nan 0.000 0.695 210 S N -1.768 113.918 115.700 -0.023 0.000 2.697 210 S HA 0.883 5.355 4.470 0.004 0.000 0.289 210 S C 0.080 174.638 174.600 -0.071 0.000 1.149 210 S CA -0.423 57.753 58.200 -0.039 0.000 0.850 210 S CB 2.576 65.743 63.200 -0.055 0.000 1.151 210 S HN 0.301 nan 8.310 nan 0.000 0.491 211 T N -0.617 113.895 114.554 -0.070 0.000 2.863 211 T HA 0.713 5.065 4.350 0.004 0.000 0.285 211 T C -0.974 173.659 174.700 -0.111 0.000 1.009 211 T CA -0.835 61.205 62.100 -0.101 0.000 0.989 211 T CB 1.590 70.408 68.868 -0.083 0.000 1.004 211 T HN 0.527 nan 8.240 nan 0.000 0.455 212 K N 1.339 121.644 120.400 -0.157 0.000 2.316 212 K HA 0.515 4.837 4.320 0.004 0.000 0.251 212 K C -1.077 175.350 176.600 -0.288 0.000 0.934 212 K CA -0.624 55.522 56.287 -0.235 0.000 0.802 212 K CB 1.777 34.112 32.500 -0.275 0.000 1.171 212 K HN 0.693 nan 8.250 nan 0.000 0.426 213 E N 1.937 121.947 120.200 -0.317 0.000 2.179 213 E HA 0.372 4.724 4.350 0.004 0.000 0.275 213 E C -1.429 174.961 176.600 -0.349 0.000 0.945 213 E CA -0.416 55.862 56.400 -0.203 0.000 0.792 213 E CB 1.103 30.751 29.700 -0.087 0.000 1.125 213 E HN 0.276 nan 8.360 nan 0.000 0.397 214 F N 1.753 121.700 119.950 -0.006 0.000 2.520 214 F HA 0.357 4.886 4.527 0.003 0.000 0.322 214 F C -0.323 175.493 175.800 0.026 0.000 1.103 214 F CA -1.091 56.913 58.000 0.006 0.000 0.926 214 F CB 1.612 40.614 39.000 0.004 0.000 1.154 214 F HN 0.321 nan 8.300 nan 0.000 0.453 215 D N 0.299 120.814 120.400 0.191 0.000 2.457 215 D HA 0.579 5.221 4.640 0.004 0.000 0.240 215 D C -0.623 175.749 176.300 0.120 0.000 1.041 215 D CA -0.331 53.751 54.000 0.136 0.000 0.861 215 D CB 0.502 41.354 40.800 0.086 0.000 1.394 215 D HN 0.642 nan 8.370 nan 0.000 0.473 224 E N 0.788 120.973 120.200 -0.024 0.000 2.471 224 E HA 0.538 4.890 4.350 0.004 0.000 0.291 224 E C 0.058 176.681 176.600 0.039 0.000 1.087 224 E CA 0.289 56.644 56.400 -0.074 0.000 2.193 224 E CB -0.499 29.177 29.700 -0.040 0.000 2.152 224 E HN 0.686 nan 8.360 nan 0.000 1.166 225 A N 1.034 123.888 122.820 0.057 0.000 2.359 225 A HA 0.716 5.038 4.320 0.004 0.000 0.240 225 A C 1.325 178.969 177.584 0.100 0.000 1.306 225 A CA 1.053 53.134 52.037 0.072 0.000 0.898 225 A CB -1.284 17.738 19.000 0.037 0.000 0.956 225 A HN 1.648 nan 8.150 nan 0.000 0.497 226 A N -0.051 122.876 122.820 0.179 0.000 2.520 226 A HA 0.460 4.782 4.320 0.004 0.000 0.235 226 A C 0.675 178.298 177.584 0.064 0.000 1.065 226 A CA 0.660 52.791 52.037 0.157 0.000 0.764 226 A CB 0.101 19.286 19.000 0.308 0.000 1.002 226 A HN 0.603 nan 8.150 nan 0.000 0.502 227 S N 0.285 115.975 115.700 -0.016 0.000 2.607 227 S HA 0.595 5.067 4.470 0.004 0.000 0.303 227 S C -0.739 173.762 174.600 -0.166 0.000 1.086 227 S CA -0.449 57.702 58.200 -0.081 0.000 0.995 227 S CB 1.482 64.640 63.200 -0.070 0.000 1.084 227 S HN 1.468 nan 8.310 nan 0.000 0.507 228 V N 3.743 123.496 119.914 -0.268 0.000 2.483 228 V HA 0.714 4.837 4.120 0.004 0.000 0.295 228 V C -0.468 175.424 176.094 -0.336 0.000 1.035 228 V CA -0.778 61.282 62.300 -0.400 0.000 0.896 228 V CB 1.553 32.909 31.823 -0.779 0.000 0.986 228 V HN 0.936 nan 8.190 nan 0.000 0.447 229 R N 5.715 126.049 120.500 -0.277 0.000 2.480 229 R HA 0.640 4.982 4.340 0.004 0.000 0.306 229 R C -1.903 174.307 176.300 -0.149 0.000 0.958 229 R CA -0.508 55.449 56.100 -0.237 0.000 0.861 229 R CB 1.650 31.846 30.300 -0.175 0.000 1.171 229 R HN 0.834 nan 8.270 nan 0.000 0.445 230 Y N -0.180 120.023 120.300 -0.162 0.000 2.534 230 Y HA 0.544 5.096 4.550 0.003 0.000 0.345 230 Y C -1.301 174.669 175.900 0.115 0.000 1.031 230 Y CA -1.177 56.902 58.100 -0.034 0.000 1.022 230 Y CB 1.682 40.129 38.460 -0.021 0.000 1.292 230 Y HN 0.457 nan 8.280 nan 0.000 0.459 231 E N 2.415 122.813 120.200 0.331 0.000 2.199 231 E HA 0.596 4.948 4.350 0.004 0.000 0.269 231 E C -1.234 175.560 176.600 0.325 0.000 0.899 231 E CA -1.307 55.224 56.400 0.218 0.000 0.772 231 E CB 3.057 32.823 29.700 0.111 0.000 1.155 231 E HN 0.680 nan 8.360 nan 0.000 0.408 232 V N 0.019 120.075 119.914 0.237 0.000 2.769 232 V HA 0.592 4.715 4.120 0.004 0.000 0.312 232 V C -0.292 175.843 176.094 0.069 0.000 1.061 232 V CA -1.024 61.363 62.300 0.145 0.000 0.931 232 V CB 1.400 33.296 31.823 0.123 0.000 1.010 232 V HN 0.565 nan 8.190 nan 0.000 0.433 233 I N 4.631 125.219 120.570 0.029 0.000 2.325 233 I HA 0.343 4.516 4.170 0.004 0.000 0.291 233 I C 0.505 176.601 176.117 -0.035 0.000 1.019 233 I CA -0.163 61.151 61.300 0.022 0.000 1.302 233 I CB 0.925 38.957 38.000 0.053 0.000 1.401 233 I HN 0.976 nan 8.210 nan 0.000 0.485 234 N N 4.022 122.701 118.700 -0.034 0.000 2.366 234 N HA 0.071 4.814 4.740 0.004 0.000 0.277 234 N C 0.445 175.849 175.510 -0.178 0.000 1.275 234 N CA -0.367 52.620 53.050 -0.106 0.000 0.964 234 N CB 0.339 38.797 38.487 -0.048 0.000 1.167 234 N HN 0.375 nan 8.380 nan 0.000 0.568 235 D N -1.634 118.544 120.400 -0.370 0.000 2.221 235 D HA -0.142 4.500 4.640 0.004 0.000 0.204 235 D C 0.445 176.434 176.300 -0.517 0.000 0.982 235 D CA 1.494 55.175 54.000 -0.532 0.000 0.857 235 D CB -0.255 40.022 40.800 -0.871 0.000 0.934 235 D HN 0.584 nan 8.370 nan 0.000 0.475 236 Y N -1.375 118.919 120.300 -0.009 0.000 2.485 236 Y HA 0.397 4.947 4.550 -0.000 0.000 0.260 236 Y C 1.866 177.770 175.900 0.008 0.000 1.173 236 Y CA 0.045 58.141 58.100 -0.006 0.000 1.252 236 Y CB 0.475 38.925 38.460 -0.017 0.000 1.123 236 Y HN -0.026 nan 8.280 nan 0.000 0.524 237 G N -0.336 108.519 108.800 0.091 0.000 2.176 237 G HA2 -0.241 3.721 3.960 0.004 0.000 0.253 237 G HA3 -0.241 3.721 3.960 0.004 0.000 0.253 237 G C 0.809 175.759 174.900 0.082 0.000 0.979 237 G CA -0.129 45.024 45.100 0.087 0.000 0.641 237 G HN 0.763 nan 8.290 nan 0.000 0.530 238 G N -0.607 108.249 108.800 0.094 0.000 2.616 238 G HA2 0.596 4.558 3.960 0.004 0.000 0.268 238 G HA3 0.596 4.558 3.960 0.004 0.000 0.268 238 G C 0.011 174.941 174.900 0.049 0.000 1.213 238 G CA -0.431 44.711 45.100 0.070 0.000 0.926 238 G HN 0.520 nan 8.290 nan 0.000 0.523 239 R N 0.069 120.589 120.500 0.033 0.000 2.744 239 R HA 0.372 4.714 4.340 0.004 0.000 0.279 239 R C -0.953 175.344 176.300 -0.005 0.000 0.977 239 R CA -0.830 55.285 56.100 0.025 0.000 0.906 239 R CB 2.076 32.395 30.300 0.031 0.000 1.197 239 R HN 0.542 nan 8.270 nan 0.000 0.463 240 N N 0.193 118.883 118.700 -0.017 0.000 2.265 240 N HA 0.335 5.077 4.740 0.004 0.000 0.300 240 N C -1.190 174.191 175.510 -0.215 0.000 1.148 240 N CA -0.471 52.515 53.050 -0.106 0.000 0.772 240 N CB 2.704 41.162 38.487 -0.049 0.000 1.434 240 N HN 0.390 nan 8.380 nan 0.000 0.481 241 T N -0.008 114.280 114.554 -0.444 0.000 2.908 241 T HA 0.467 4.819 4.350 0.004 0.000 0.290 241 T C -1.488 172.631 174.700 -0.968 0.000 1.034 241 T CA -0.431 61.360 62.100 -0.514 0.000 1.010 241 T CB 0.820 69.524 68.868 -0.272 0.000 1.068 241 T HN 0.413 nan 8.240 nan 0.000 0.481 242 H N 2.155 120.937 119.070 -0.480 0.000 2.974 242 H HA 0.383 4.941 4.556 0.003 0.000 0.366 242 H C -1.433 173.503 175.328 -0.654 0.000 1.155 242 H CA -0.725 54.965 56.048 -0.597 0.000 1.186 242 H CB 1.956 31.203 29.762 -0.859 0.000 1.799 242 H HN 0.571 nan 8.280 nan 0.000 0.541 243 D N 1.960 122.193 120.400 -0.280 0.000 2.192 243 D HA 0.461 5.103 4.640 0.004 0.000 0.246 243 D C 0.205 176.419 176.300 -0.143 0.000 1.042 243 D CA -0.554 53.308 54.000 -0.229 0.000 0.847 243 D CB 1.599 42.309 40.800 -0.150 0.000 1.186 243 D HN 0.203 nan 8.370 nan 0.000 0.461 244 R N 0.348 120.759 120.500 -0.149 0.000 2.774 244 R HA 0.772 5.114 4.340 0.004 0.000 0.272 244 R C -0.828 175.422 176.300 -0.083 0.000 1.000 244 R CA -0.961 55.103 56.100 -0.060 0.000 0.906 244 R CB 1.559 31.876 30.300 0.028 0.000 1.227 244 R HN 0.455 nan 8.270 nan 0.000 0.468 245 A N 2.263 125.076 122.820 -0.012 0.000 2.351 245 A HA 0.476 4.798 4.320 0.004 0.000 0.257 245 A C -0.132 177.458 177.584 0.009 0.000 1.087 245 A CA -0.424 51.612 52.037 -0.001 0.000 0.798 245 A CB 0.358 19.378 19.000 0.034 0.000 1.033 245 A HN 0.394 nan 8.150 nan 0.000 0.488 246 L N 2.588 123.797 121.223 -0.023 0.000 2.290 246 L HA 0.315 4.657 4.340 0.004 0.000 0.284 246 L C 1.329 178.240 176.870 0.068 0.000 1.078 246 L CA 0.374 55.174 54.840 -0.066 0.000 0.815 246 L CB 0.070 41.852 42.059 -0.462 0.000 1.162 246 L HN 0.963 nan 8.230 nan 0.000 0.435 247 G N 0.000 108.852 108.800 0.087 0.000 5.446 247 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 247 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 247 G CA 0.000 45.172 45.100 0.119 0.000 0.502 247 G HN 0.000 nan 8.290 nan 0.000 0.925