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 2yxd_1_A DATA FIRST_RESID 5 DATA SEQUENCE IPDEEFIRRE GVPITKEEIR AVSIGKLNLN KDDVVVDVGC GSGGXTVEIA DATA SEQUENCE KRCKFVYAID YLDGAIEVTK QNLAKFNIKN CQIIKGRAED VLDKLEFNKA DATA SEQUENCE FIGGTKNIEK IIEILDKKKI NHIVANTIVL ENAAKIINEF ESRGYNVDAV DATA SEQUENCE NVFISYAKKI PSGHXFLAKN PITIIKAVR 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.150 176.117 0.055 0.000 1.063 5 I CA 0.000 61.306 61.300 0.011 0.000 1.566 5 I CB 0.000 38.011 38.000 0.019 0.000 1.214 6 P HA -0.158 nan 4.420 nan 0.000 0.276 6 P C 0.101 177.510 177.300 0.181 0.000 1.202 6 P CA 1.198 64.343 63.100 0.074 0.000 0.786 6 P CB 0.652 32.369 31.700 0.028 0.000 0.782 7 D N -0.012 120.502 120.400 0.191 0.000 2.454 7 D HA -0.071 4.569 4.640 -0.000 0.000 0.219 7 D C 1.368 177.820 176.300 0.253 0.000 1.081 7 D CA 0.305 54.475 54.000 0.283 0.000 0.867 7 D CB 0.209 41.095 40.800 0.142 0.000 1.054 7 D HN 0.476 nan 8.370 nan 0.000 0.500 8 E N 1.149 121.437 120.200 0.146 0.000 2.442 8 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 8 E C 0.721 177.382 176.600 0.102 0.000 1.030 8 E CA 0.413 56.876 56.400 0.105 0.000 0.869 8 E CB -0.424 29.311 29.700 0.059 0.000 0.857 8 E HN 0.492 nan 8.360 nan 0.000 0.505 9 E N 0.217 120.469 120.200 0.086 0.000 2.394 9 E HA 0.176 4.526 4.350 -0.000 0.000 0.191 9 E C -0.621 175.994 176.600 0.025 0.000 1.044 9 E CA -0.459 55.959 56.400 0.030 0.000 0.939 9 E CB -0.367 29.340 29.700 0.011 0.000 1.089 9 E HN 0.041 nan 8.360 nan 0.000 0.456 10 F N 0.900 120.961 119.950 0.186 0.000 2.480 10 F HA 0.442 4.969 4.527 -0.000 0.000 0.329 10 F C 0.219 176.082 175.800 0.106 0.000 1.091 10 F CA -1.216 56.896 58.000 0.187 0.000 0.972 10 F CB 1.516 40.568 39.000 0.086 0.000 1.150 10 F HN -0.071 nan 8.300 nan 0.000 0.467 11 I N 3.760 124.528 120.570 0.330 0.000 2.312 11 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 11 I C 0.417 176.624 176.117 0.150 0.000 1.031 11 I CA 0.014 61.418 61.300 0.172 0.000 1.293 11 I CB 0.659 38.731 38.000 0.121 0.000 1.403 11 I HN 0.757 nan 8.210 nan 0.000 0.484 12 R N 4.628 125.189 120.500 0.101 0.000 2.810 12 R HA 1.016 5.356 4.340 -0.000 0.000 0.245 12 R C -0.268 176.057 176.300 0.043 0.000 1.168 12 R CA -0.386 55.753 56.100 0.065 0.000 1.096 12 R CB 0.936 31.265 30.300 0.048 0.000 1.259 12 R HN 0.723 nan 8.270 nan 0.000 0.518 13 R N -0.140 120.376 120.500 0.027 0.000 2.572 13 R HA 0.630 4.970 4.340 -0.000 0.000 0.273 13 R C 0.011 176.318 176.300 0.012 0.000 1.168 13 R CA 0.091 56.203 56.100 0.020 0.000 1.021 13 R CB -0.560 29.753 30.300 0.021 0.000 1.249 13 R HN 2.094 nan 8.270 nan 0.000 0.423 14 E N -0.016 120.190 120.200 0.009 0.000 2.604 14 E HA 0.396 4.746 4.350 -0.000 0.000 0.267 14 E C 1.568 178.171 176.600 0.005 0.000 0.970 14 E CA 1.103 57.506 56.400 0.006 0.000 0.956 14 E CB -0.054 29.649 29.700 0.005 0.000 0.939 14 E HN 2.570 nan 8.360 nan 0.000 0.465 15 G N 0.023 108.825 108.800 0.003 0.000 2.267 15 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 15 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 15 G C 0.516 175.417 174.900 0.002 0.000 0.998 15 G CA 0.421 45.522 45.100 0.002 0.000 0.620 15 G HN 1.589 nan 8.290 nan 0.000 0.529 16 V N 3.461 123.376 119.914 0.002 0.000 2.384 16 V HA 0.570 4.690 4.120 -0.000 0.000 0.287 16 V C -1.385 174.705 176.094 -0.006 0.000 1.020 16 V CA -1.421 60.879 62.300 0.000 0.000 0.850 16 V CB 1.660 33.486 31.823 0.005 0.000 0.987 16 V HN 0.289 nan 8.190 nan 0.000 0.436 17 P HA 0.443 nan 4.420 nan 0.000 0.277 17 P C -0.774 176.504 177.300 -0.037 0.000 1.240 17 P CA -0.306 62.783 63.100 -0.018 0.000 0.798 17 P CB 2.034 33.728 31.700 -0.010 0.000 0.979 18 I N 0.935 121.472 120.570 -0.055 0.000 2.499 18 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 18 I C -0.438 175.617 176.117 -0.103 0.000 1.048 18 I CA -0.626 60.608 61.300 -0.110 0.000 1.062 18 I CB 2.106 40.018 38.000 -0.146 0.000 1.238 18 I HN 0.212 nan 8.210 nan 0.000 0.426 19 T N 7.422 121.905 114.554 -0.118 0.000 2.831 19 T HA 0.040 4.390 4.350 -0.000 0.000 0.291 19 T C 0.295 174.938 174.700 -0.095 0.000 0.981 19 T CA 0.083 62.135 62.100 -0.080 0.000 1.174 19 T CB -0.111 68.704 68.868 -0.088 0.000 0.929 19 T HN 0.457 nan 8.240 nan 0.000 0.532 20 K N 2.672 123.055 120.400 -0.028 0.000 2.440 20 K HA -0.037 4.283 4.320 -0.000 0.000 0.270 20 K C 1.737 178.348 176.600 0.019 0.000 0.980 20 K CA -0.136 56.153 56.287 0.002 0.000 0.953 20 K CB 0.529 33.064 32.500 0.058 0.000 0.925 20 K HN 0.787 nan 8.250 nan 0.000 0.497 21 E N 2.600 122.824 120.200 0.039 0.000 2.097 21 E HA -0.276 4.073 4.350 -0.000 0.000 0.196 21 E C 1.108 177.742 176.600 0.058 0.000 1.000 21 E CA 1.717 58.146 56.400 0.049 0.000 0.804 21 E CB 0.170 29.920 29.700 0.084 0.000 0.740 21 E HN 0.577 nan 8.360 nan 0.000 0.454 22 E N 1.081 121.342 120.200 0.101 0.000 2.072 22 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 22 E C 2.310 178.946 176.600 0.059 0.000 0.985 22 E CA 0.736 57.185 56.400 0.083 0.000 0.801 22 E CB -0.471 29.285 29.700 0.094 0.000 0.750 22 E HN 0.378 nan 8.360 nan 0.000 0.452 23 I N 2.630 123.242 120.570 0.069 0.000 2.163 23 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 23 I C 2.711 178.835 176.117 0.012 0.000 1.085 23 I CA 1.630 62.963 61.300 0.054 0.000 1.347 23 I CB -1.172 36.870 38.000 0.071 0.000 1.044 23 I HN 0.223 nan 8.210 nan 0.000 0.408 24 R N 1.689 122.174 120.500 -0.025 0.000 2.120 24 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 24 R C 2.245 178.506 176.300 -0.065 0.000 1.123 24 R CA 1.459 57.507 56.100 -0.086 0.000 0.975 24 R CB -0.917 29.299 30.300 -0.140 0.000 0.866 24 R HN 0.274 nan 8.270 nan 0.000 0.446 25 A N 1.683 124.489 122.820 -0.022 0.000 1.902 25 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 25 A C 2.460 180.042 177.584 -0.003 0.000 1.181 25 A CA 1.649 53.680 52.037 -0.010 0.000 0.623 25 A CB -0.520 18.485 19.000 0.009 0.000 0.818 25 A HN 0.162 nan 8.150 nan 0.000 0.443 26 V N -0.224 119.697 119.914 0.012 0.000 2.307 26 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 26 V C 2.782 178.894 176.094 0.030 0.000 1.045 26 V CA 2.263 64.579 62.300 0.026 0.000 1.024 26 V CB -0.775 31.073 31.823 0.040 0.000 0.651 26 V HN 0.558 nan 8.190 nan 0.000 0.449 27 S N 0.018 115.730 115.700 0.021 0.000 2.355 27 S HA -0.104 4.365 4.470 -0.000 0.000 0.222 27 S C 1.993 176.586 174.600 -0.013 0.000 1.031 27 S CA 1.206 59.431 58.200 0.041 0.000 0.993 27 S CB -0.285 62.924 63.200 0.015 0.000 0.859 27 S HN 0.346 nan 8.310 nan 0.000 0.453 28 I N 2.096 122.617 120.570 -0.082 0.000 2.151 28 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 28 I C 2.701 178.805 176.117 -0.022 0.000 1.080 28 I CA 1.717 62.968 61.300 -0.081 0.000 1.339 28 I CB -1.993 35.955 38.000 -0.086 0.000 1.039 28 I HN 0.375 nan 8.210 nan 0.000 0.409 29 G N 0.896 109.695 108.800 -0.001 0.000 2.440 29 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 29 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 29 G C 1.674 176.604 174.900 0.051 0.000 1.154 29 G CA 0.478 45.589 45.100 0.019 0.000 0.767 29 G HN 0.254 nan 8.290 nan 0.000 0.552 30 K N 0.277 120.722 120.400 0.074 0.000 2.211 30 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 30 K C 2.381 179.109 176.600 0.214 0.000 1.050 30 K CA 0.389 56.751 56.287 0.125 0.000 0.945 30 K CB -0.480 32.097 32.500 0.130 0.000 0.732 30 K HN 0.373 nan 8.250 nan 0.000 0.451 31 L N 0.716 122.018 121.223 0.132 0.000 2.291 31 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 31 L C 0.650 177.447 176.870 -0.121 0.000 1.120 31 L CA 0.178 55.044 54.840 0.044 0.000 0.799 31 L CB -0.583 41.477 42.059 0.001 0.000 0.925 31 L HN 0.424 nan 8.230 nan 0.000 0.446 32 N N 1.224 119.916 118.700 -0.014 0.000 2.688 32 N HA -0.207 4.533 4.740 -0.000 0.000 0.258 32 N C -0.422 175.037 175.510 -0.085 0.000 1.016 32 N CA -0.265 52.774 53.050 -0.019 0.000 0.747 32 N CB -0.636 37.894 38.487 0.072 0.000 0.895 32 N HN 0.251 nan 8.380 nan 0.000 0.543 33 L N 1.725 122.907 121.223 -0.068 0.000 2.331 33 L HA 0.254 4.594 4.340 -0.000 0.000 0.278 33 L C 0.619 177.466 176.870 -0.037 0.000 1.106 33 L CA -0.440 54.361 54.840 -0.065 0.000 0.824 33 L CB 0.907 42.934 42.059 -0.054 0.000 1.142 33 L HN 0.489 nan 8.230 nan 0.000 0.443 34 N N 1.024 119.706 118.700 -0.029 0.000 2.629 34 N HA 0.303 5.043 4.740 -0.000 0.000 0.279 34 N C 0.073 175.582 175.510 -0.001 0.000 1.344 34 N CA -0.910 52.133 53.050 -0.011 0.000 0.789 34 N CB 0.753 39.237 38.487 -0.006 0.000 1.508 34 N HN 0.050 nan 8.380 nan 0.000 0.516 35 K N -0.426 119.977 120.400 0.004 0.000 2.281 35 K HA -0.050 4.269 4.320 -0.000 0.000 0.203 35 K C -0.233 176.381 176.600 0.023 0.000 1.046 35 K CA 1.073 57.368 56.287 0.012 0.000 0.938 35 K CB -0.493 32.014 32.500 0.012 0.000 0.737 35 K HN 0.608 nan 8.250 nan 0.000 0.458 36 D N 0.620 121.034 120.400 0.023 0.000 2.340 36 D HA 0.013 4.653 4.640 -0.000 0.000 0.217 36 D C -0.424 175.903 176.300 0.046 0.000 1.081 36 D CA 0.101 54.121 54.000 0.034 0.000 0.842 36 D CB 0.159 40.976 40.800 0.027 0.000 0.934 36 D HN 0.030 nan 8.370 nan 0.000 0.511 37 D N 0.487 120.912 120.400 0.042 0.000 2.256 37 D HA 0.197 4.837 4.640 -0.000 0.000 0.250 37 D C -0.042 176.317 176.300 0.099 0.000 1.093 37 D CA -0.259 53.776 54.000 0.059 0.000 0.882 37 D CB 2.497 43.310 40.800 0.021 0.000 1.185 37 D HN -0.211 nan 8.370 nan 0.000 0.437 38 V N 2.956 122.968 119.914 0.163 0.000 2.378 38 V HA 0.291 4.411 4.120 -0.000 0.000 0.288 38 V C 0.011 176.300 176.094 0.325 0.000 1.016 38 V CA -0.682 61.769 62.300 0.252 0.000 0.840 38 V CB 1.747 33.761 31.823 0.319 0.000 0.994 38 V HN 0.255 nan 8.190 nan 0.000 0.431 39 V N 5.513 125.572 119.914 0.241 0.000 2.555 39 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 39 V C -0.118 176.065 176.094 0.148 0.000 1.038 39 V CA -0.820 61.601 62.300 0.203 0.000 0.887 39 V CB 2.090 33.972 31.823 0.098 0.000 0.991 39 V HN 0.523 nan 8.190 nan 0.000 0.434 40 V N 3.139 123.062 119.914 0.014 0.000 2.439 40 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 40 V C -0.389 175.719 176.094 0.025 0.000 1.039 40 V CA -0.142 62.085 62.300 -0.122 0.000 0.913 40 V CB 1.713 33.165 31.823 -0.618 0.000 0.983 40 V HN 1.010 nan 8.190 nan 0.000 0.460 41 D N 4.847 125.283 120.400 0.059 0.000 2.461 41 D HA 0.392 5.032 4.640 -0.000 0.000 0.240 41 D C -0.571 175.791 176.300 0.102 0.000 1.094 41 D CA -0.186 53.900 54.000 0.142 0.000 0.868 41 D CB 1.561 42.437 40.800 0.127 0.000 1.062 41 D HN 0.212 nan 8.370 nan 0.000 0.530 42 V N 2.340 122.299 119.914 0.075 0.000 2.743 42 V HA 0.880 5.000 4.120 -0.000 0.000 0.301 42 V C 0.927 177.035 176.094 0.024 0.000 1.057 42 V CA 0.122 62.433 62.300 0.018 0.000 1.006 42 V CB 1.108 32.914 31.823 -0.029 0.000 1.024 42 V HN 0.918 nan 8.190 nan 0.000 0.473 43 G N 2.056 110.863 108.800 0.012 0.000 3.209 43 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 43 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 43 G C -0.410 174.508 174.900 0.030 0.000 1.065 43 G CA -0.620 44.485 45.100 0.008 0.000 0.812 43 G HN 1.580 nan 8.290 nan 0.000 0.573 44 C N 2.718 122.028 119.300 0.017 0.000 2.289 44 C HA 0.891 5.351 4.460 -0.000 0.000 0.340 44 C C 1.305 176.303 174.990 0.014 0.000 1.152 44 C CA 0.121 59.149 59.018 0.016 0.000 1.650 44 C CB -0.031 27.715 27.740 0.011 0.000 2.203 44 C HN 1.672 nan 8.230 nan 0.000 0.511 45 G N 2.251 111.059 108.800 0.014 0.000 3.262 45 G HA2 0.553 4.513 3.960 -0.000 0.000 0.229 45 G HA3 0.553 4.513 3.960 -0.000 0.000 0.229 45 G C 0.329 175.223 174.900 -0.010 0.000 1.280 45 G CA -0.336 44.764 45.100 -0.001 0.000 0.951 45 G HN 0.542 nan 8.290 nan 0.000 0.589 46 S N -0.949 114.730 115.700 -0.036 0.000 2.535 46 S HA 0.356 4.826 4.470 -0.000 0.000 0.214 46 S C 1.503 176.095 174.600 -0.013 0.000 0.980 46 S CA 0.947 59.133 58.200 -0.024 0.000 0.907 46 S CB 0.648 63.823 63.200 -0.042 0.000 0.790 46 S HN 1.975 nan 8.310 nan 0.000 0.510 47 G N 1.135 109.906 108.800 -0.049 0.000 2.184 47 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.206 47 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.206 47 G C 0.410 175.249 174.900 -0.100 0.000 0.995 47 G CA -0.371 44.717 45.100 -0.021 0.000 0.651 47 G HN 0.764 nan 8.290 nan 0.000 0.511 51 V N 2.914 122.790 119.914 -0.063 0.000 2.255 51 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 51 V C 2.556 178.586 176.094 -0.107 0.000 1.051 51 V CA 2.189 64.444 62.300 -0.074 0.000 1.018 51 V CB -0.522 31.245 31.823 -0.094 0.000 0.641 51 V HN 0.473 nan 8.190 nan 0.000 0.445 52 E N -0.249 119.888 120.200 -0.104 0.000 2.160 52 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 52 E C 2.114 178.645 176.600 -0.114 0.000 0.991 52 E CA 1.376 57.710 56.400 -0.110 0.000 0.810 52 E CB -0.229 29.403 29.700 -0.113 0.000 0.742 52 E HN 0.609 nan 8.360 nan 0.000 0.466 53 I N 0.679 121.171 120.570 -0.131 0.000 2.406 53 I HA -0.137 4.033 4.170 -0.000 0.000 0.249 53 I C 2.485 178.541 176.117 -0.102 0.000 1.122 53 I CA 0.672 61.901 61.300 -0.118 0.000 1.431 53 I CB -0.318 37.608 38.000 -0.124 0.000 1.087 53 I HN -0.028 nan 8.210 nan 0.000 0.424 54 A N 1.229 123.980 122.820 -0.116 0.000 1.940 54 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 54 A C 2.225 179.756 177.584 -0.087 0.000 1.176 54 A CA 1.615 53.575 52.037 -0.127 0.000 0.631 54 A CB -0.457 18.460 19.000 -0.139 0.000 0.814 54 A HN 0.332 nan 8.150 nan 0.000 0.446 55 K N -0.952 119.403 120.400 -0.075 0.000 2.362 55 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 55 K C 1.451 178.025 176.600 -0.043 0.000 1.046 55 K CA 1.056 57.311 56.287 -0.054 0.000 0.952 55 K CB -0.027 32.439 32.500 -0.057 0.000 0.753 55 K HN 0.414 nan 8.250 nan 0.000 0.466 56 R N -0.520 119.950 120.500 -0.049 0.000 2.476 56 R HA 0.130 4.470 4.340 -0.000 0.000 0.276 56 R C 0.348 176.632 176.300 -0.028 0.000 0.941 56 R CA -0.130 55.949 56.100 -0.036 0.000 1.088 56 R CB 0.502 30.777 30.300 -0.042 0.000 1.216 56 R HN 0.223 nan 8.270 nan 0.000 0.533 57 C N -2.623 116.661 119.300 -0.028 0.000 3.259 57 C HA 0.465 4.925 4.460 -0.000 0.000 0.328 57 C C 1.457 176.453 174.990 0.011 0.000 1.425 57 C CA -1.140 57.873 59.018 -0.009 0.000 1.465 57 C CB 1.903 29.637 27.740 -0.009 0.000 1.890 57 C HN 0.249 nan 8.230 nan 0.000 0.450 58 K N -0.394 120.033 120.400 0.044 0.000 2.026 58 K HA 0.110 4.430 4.320 -0.000 0.000 0.208 58 K C -0.135 176.558 176.600 0.155 0.000 1.048 58 K CA 1.669 58.008 56.287 0.086 0.000 0.929 58 K CB -0.003 32.554 32.500 0.095 0.000 0.713 58 K HN 0.672 nan 8.250 nan 0.000 0.439 59 F N -0.563 119.346 119.950 -0.068 0.000 2.688 59 F HA 0.333 4.860 4.527 -0.000 0.000 0.308 59 F C -1.881 173.782 175.800 -0.228 0.000 1.117 59 F CA -1.050 56.853 58.000 -0.161 0.000 0.976 59 F CB 1.667 40.549 39.000 -0.197 0.000 1.291 59 F HN -0.319 nan 8.300 nan 0.000 0.439 60 V N 4.545 124.023 119.914 -0.726 0.000 2.604 60 V HA 0.390 4.510 4.120 -0.000 0.000 0.305 60 V C -1.290 174.412 176.094 -0.654 0.000 1.043 60 V CA -0.913 61.104 62.300 -0.472 0.000 0.888 60 V CB 1.776 33.409 31.823 -0.316 0.000 0.995 60 V HN 0.605 nan 8.190 nan 0.000 0.429 61 Y N 2.369 122.632 120.300 -0.061 0.000 2.367 61 Y HA 0.635 5.185 4.550 -0.000 0.000 0.342 61 Y C 0.660 176.520 175.900 -0.066 0.000 0.979 61 Y CA -0.499 57.581 58.100 -0.034 0.000 1.161 61 Y CB 1.343 39.788 38.460 -0.026 0.000 1.155 61 Y HN 0.710 nan 8.280 nan 0.000 0.503 62 A N 6.050 128.900 122.820 0.050 0.000 2.366 62 A HA 0.543 4.863 4.320 -0.000 0.000 0.322 62 A C -0.354 177.262 177.584 0.054 0.000 1.397 62 A CA -0.567 51.491 52.037 0.035 0.000 0.984 62 A CB -0.561 18.439 19.000 0.000 0.000 1.149 62 A HN 0.821 nan 8.150 nan 0.000 0.540 63 I N 2.548 123.146 120.570 0.046 0.000 2.312 63 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 63 I C -0.826 175.304 176.117 0.023 0.000 1.031 63 I CA -0.111 61.206 61.300 0.029 0.000 1.293 63 I CB 1.080 39.083 38.000 0.005 0.000 1.403 63 I HN 0.513 nan 8.210 nan 0.000 0.484 64 D N 3.704 124.117 120.400 0.022 0.000 2.879 64 D HA 0.346 4.986 4.640 -0.000 0.000 0.236 64 D C 0.193 176.502 176.300 0.014 0.000 1.171 64 D CA -0.186 53.825 54.000 0.018 0.000 0.868 64 D CB 1.325 42.138 40.800 0.021 0.000 1.598 64 D HN 0.455 nan 8.370 nan 0.000 0.497 65 Y N 0.094 120.400 120.300 0.009 0.000 2.485 65 Y HA 0.625 5.175 4.550 -0.000 0.000 0.260 65 Y C 0.162 176.066 175.900 0.007 0.000 1.173 65 Y CA -0.169 57.935 58.100 0.007 0.000 1.252 65 Y CB -0.207 38.255 38.460 0.003 0.000 1.123 65 Y HN 0.566 nan 8.280 nan 0.000 0.524 66 L N -0.935 120.294 121.223 0.009 0.000 2.381 66 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 66 L C 0.601 177.478 176.870 0.011 0.000 0.997 66 L CA -0.463 54.382 54.840 0.008 0.000 0.818 66 L CB 1.083 43.146 42.059 0.006 0.000 1.310 66 L HN 0.222 nan 8.230 nan 0.000 0.416 67 D N 1.809 122.215 120.400 0.010 0.000 2.104 67 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 67 D C 2.095 178.403 176.300 0.013 0.000 0.994 67 D CA 1.991 55.998 54.000 0.012 0.000 0.830 67 D CB -0.027 40.780 40.800 0.011 0.000 0.959 67 D HN 0.883 nan 8.370 nan 0.000 0.452 68 G N 1.057 109.864 108.800 0.011 0.000 2.469 68 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 68 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 68 G C 1.735 176.644 174.900 0.015 0.000 1.150 68 G CA 1.418 46.525 45.100 0.013 0.000 0.763 68 G HN 0.408 nan 8.290 nan 0.000 0.561 69 A N 0.556 123.384 122.820 0.014 0.000 1.897 69 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 69 A C 2.394 179.990 177.584 0.020 0.000 1.181 69 A CA 1.177 53.224 52.037 0.015 0.000 0.620 69 A CB -0.328 18.679 19.000 0.012 0.000 0.821 69 A HN 0.344 nan 8.150 nan 0.000 0.443 70 I N -0.372 120.210 120.570 0.020 0.000 2.163 70 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 70 I C 2.550 178.683 176.117 0.026 0.000 1.085 70 I CA 1.941 63.255 61.300 0.023 0.000 1.347 70 I CB -0.224 37.789 38.000 0.022 0.000 1.044 70 I HN 0.457 nan 8.210 nan 0.000 0.408 71 E N 0.735 120.949 120.200 0.023 0.000 2.051 71 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 71 E C 2.066 178.685 176.600 0.032 0.000 0.991 71 E CA 1.888 58.303 56.400 0.025 0.000 0.799 71 E CB -0.176 29.536 29.700 0.020 0.000 0.748 71 E HN 0.315 nan 8.360 nan 0.000 0.449 72 V N 0.150 120.085 119.914 0.035 0.000 2.358 72 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 72 V C 2.373 178.507 176.094 0.066 0.000 1.047 72 V CA 2.077 64.407 62.300 0.050 0.000 1.035 72 V CB -1.165 30.686 31.823 0.047 0.000 0.658 72 V HN 0.298 nan 8.190 nan 0.000 0.452 73 T N -0.147 114.438 114.554 0.053 0.000 2.665 73 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 73 T C 1.947 176.687 174.700 0.067 0.000 1.035 73 T CA 2.106 64.241 62.100 0.060 0.000 1.151 73 T CB -0.277 68.612 68.868 0.035 0.000 0.862 73 T HN 0.452 nan 8.240 nan 0.000 0.438 74 K N 0.703 121.131 120.400 0.048 0.000 2.034 74 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 74 K C 2.543 179.172 176.600 0.048 0.000 1.051 74 K CA 1.671 57.982 56.287 0.040 0.000 0.931 74 K CB -0.107 32.412 32.500 0.030 0.000 0.715 74 K HN 0.455 nan 8.250 nan 0.000 0.446 75 Q N -0.073 119.759 119.800 0.052 0.000 2.050 75 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 75 Q C 1.985 178.029 176.000 0.073 0.000 0.980 75 Q CA 1.348 57.178 55.803 0.045 0.000 0.840 75 Q CB -0.236 28.528 28.738 0.042 0.000 0.898 75 Q HN 0.373 nan 8.270 nan 0.000 0.424 76 N N 0.705 119.494 118.700 0.148 0.000 2.104 76 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 76 N C 1.790 177.473 175.510 0.287 0.000 1.024 76 N CA 0.958 54.182 53.050 0.289 0.000 0.853 76 N CB -0.240 38.495 38.487 0.414 0.000 1.008 76 N HN 0.105 nan 8.380 nan 0.000 0.424 77 L N 1.465 122.792 121.223 0.172 0.000 2.043 77 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 77 L C 2.395 179.317 176.870 0.088 0.000 1.075 77 L CA 1.443 56.357 54.840 0.122 0.000 0.752 77 L CB -1.289 40.800 42.059 0.050 0.000 0.891 77 L HN 0.121 nan 8.230 nan 0.000 0.432 78 A N -0.782 122.063 122.820 0.041 0.000 1.883 78 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 78 A C 2.392 179.933 177.584 -0.072 0.000 1.186 78 A CA 2.085 54.115 52.037 -0.011 0.000 0.624 78 A CB -0.556 18.431 19.000 -0.021 0.000 0.822 78 A HN 0.358 nan 8.150 nan 0.000 0.444 79 K N -0.930 119.391 120.400 -0.132 0.000 2.152 79 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 79 K C 0.559 176.755 176.600 -0.673 0.000 1.048 79 K CA 1.613 57.648 56.287 -0.420 0.000 0.933 79 K CB -0.408 31.782 32.500 -0.515 0.000 0.721 79 K HN 0.454 nan 8.250 nan 0.000 0.447 80 F N 0.870 120.780 119.950 -0.067 0.000 2.647 80 F HA 0.316 4.843 4.527 -0.000 0.000 0.300 80 F C -0.116 175.651 175.800 -0.054 0.000 1.106 80 F CA -0.621 57.333 58.000 -0.076 0.000 1.313 80 F CB -0.072 38.870 39.000 -0.097 0.000 1.007 80 F HN -0.038 nan 8.300 nan 0.000 0.536 81 N N 1.434 120.149 118.700 0.024 0.000 2.725 81 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 81 N C -0.724 174.805 175.510 0.032 0.000 1.031 81 N CA 0.431 53.489 53.050 0.013 0.000 0.720 81 N CB -1.135 37.349 38.487 -0.004 0.000 0.930 81 N HN 0.174 nan 8.380 nan 0.000 0.543 82 I N 1.386 121.982 120.570 0.043 0.000 2.337 82 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 82 I C 1.631 177.738 176.117 -0.017 0.000 1.046 82 I CA 0.012 61.317 61.300 0.009 0.000 1.324 82 I CB 0.933 38.930 38.000 -0.004 0.000 1.409 82 I HN 0.059 nan 8.210 nan 0.000 0.494 83 K N 4.785 125.174 120.400 -0.018 0.000 2.514 83 K HA 0.204 4.524 4.320 -0.000 0.000 0.207 83 K C 0.445 177.039 176.600 -0.010 0.000 1.035 83 K CA 0.070 56.356 56.287 -0.002 0.000 1.113 83 K CB -0.031 32.485 32.500 0.028 0.000 0.846 83 K HN 0.561 nan 8.250 nan 0.000 0.491 84 N N 0.570 119.196 118.700 -0.123 0.000 2.230 84 N HA 0.032 4.772 4.740 -0.000 0.000 0.202 84 N C -1.085 173.886 175.510 -0.898 0.000 1.119 84 N CA -0.273 52.629 53.050 -0.247 0.000 0.851 84 N CB 0.616 39.001 38.487 -0.171 0.000 0.990 84 N HN 0.235 nan 8.380 nan 0.000 0.497 85 C N 0.803 119.657 119.300 -0.743 0.000 2.608 85 C HA 0.354 4.814 4.460 -0.000 0.000 0.325 85 C C -0.986 173.733 174.990 -0.451 0.000 1.147 85 C CA -0.587 57.934 59.018 -0.829 0.000 1.359 85 C CB 1.275 28.774 27.740 -0.402 0.000 1.912 85 C HN 0.344 nan 8.230 nan 0.000 0.466 86 Q N 5.334 124.907 119.800 -0.377 0.000 2.333 86 Q HA 0.592 4.932 4.340 -0.000 0.000 0.265 86 Q C -1.020 175.019 176.000 0.066 0.000 0.989 86 Q CA -0.459 55.373 55.803 0.050 0.000 0.842 86 Q CB 1.096 30.062 28.738 0.379 0.000 1.262 86 Q HN 0.839 nan 8.270 nan 0.000 0.451 87 I N 5.152 125.757 120.570 0.057 0.000 2.441 87 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 87 I C -0.171 175.998 176.117 0.087 0.000 1.049 87 I CA -0.265 61.069 61.300 0.058 0.000 1.381 87 I CB 0.824 38.845 38.000 0.035 0.000 1.409 87 I HN 0.549 nan 8.210 nan 0.000 0.523 88 I N 6.911 127.531 120.570 0.084 0.000 2.411 88 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 88 I C 0.054 176.198 176.117 0.045 0.000 1.012 88 I CA -0.680 60.664 61.300 0.074 0.000 1.119 88 I CB 1.418 39.465 38.000 0.078 0.000 1.261 88 I HN 0.508 nan 8.210 nan 0.000 0.448 89 K N 5.403 125.826 120.400 0.037 0.000 2.339 89 K HA 0.607 4.927 4.320 -0.000 0.000 0.286 89 K C 0.025 176.637 176.600 0.019 0.000 1.050 89 K CA 0.219 56.522 56.287 0.026 0.000 0.956 89 K CB 0.786 33.301 32.500 0.024 0.000 0.990 89 K HN 0.921 nan 8.250 nan 0.000 0.475 90 G N 2.906 111.714 108.800 0.014 0.000 2.347 90 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.321 90 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.321 90 G C -1.490 173.413 174.900 0.004 0.000 1.412 90 G CA -1.141 43.964 45.100 0.008 0.000 0.990 90 G HN 0.638 nan 8.290 nan 0.000 0.637 91 R N 0.555 121.056 120.500 0.001 0.000 2.480 91 R HA 0.351 4.691 4.340 -0.000 0.000 0.303 91 R C 1.818 178.116 176.300 -0.004 0.000 0.985 91 R CA 0.555 56.654 56.100 -0.002 0.000 1.051 91 R CB 0.746 31.045 30.300 -0.001 0.000 0.935 91 R HN 0.946 nan 8.270 nan 0.000 0.410 92 A N 4.467 127.283 122.820 -0.007 0.000 1.917 92 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 92 A C 1.891 179.475 177.584 -0.000 0.000 1.182 92 A CA 1.882 53.913 52.037 -0.010 0.000 0.633 92 A CB -0.363 18.630 19.000 -0.012 0.000 0.819 92 A HN 0.901 nan 8.150 nan 0.000 0.448 93 E N -0.082 120.120 120.200 0.003 0.000 2.204 93 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 93 E C 0.677 177.284 176.600 0.011 0.000 0.990 93 E CA 1.435 57.842 56.400 0.011 0.000 0.821 93 E CB -0.529 29.175 29.700 0.006 0.000 0.750 93 E HN 0.622 nan 8.360 nan 0.000 0.477 94 D N 0.883 121.286 120.400 0.005 0.000 2.183 94 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 94 D C 2.209 178.510 176.300 0.003 0.000 0.962 94 D CA 0.755 54.758 54.000 0.005 0.000 0.849 94 D CB 0.285 41.086 40.800 0.003 0.000 0.978 94 D HN 0.122 nan 8.370 nan 0.000 0.488 95 V N 1.333 121.245 119.914 -0.004 0.000 2.379 95 V HA -0.101 4.019 4.120 -0.000 0.000 0.243 95 V C 2.722 178.806 176.094 -0.017 0.000 1.035 95 V CA 0.600 62.889 62.300 -0.019 0.000 1.035 95 V CB -0.399 31.404 31.823 -0.034 0.000 0.673 95 V HN 0.135 nan 8.190 nan 0.000 0.457 96 L N 0.304 121.526 121.223 -0.001 0.000 2.064 96 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 96 L C 2.466 179.404 176.870 0.113 0.000 1.077 96 L CA 2.033 56.903 54.840 0.050 0.000 0.766 96 L CB -0.898 41.218 42.059 0.094 0.000 0.890 96 L HN 0.452 nan 8.230 nan 0.000 0.435 97 D N 0.172 120.614 120.400 0.070 0.000 2.158 97 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 97 D C 1.880 178.208 176.300 0.046 0.000 0.995 97 D CA 1.422 55.457 54.000 0.059 0.000 0.846 97 D CB -0.128 40.693 40.800 0.034 0.000 0.941 97 D HN 0.433 nan 8.370 nan 0.000 0.456 98 K N -0.068 120.345 120.400 0.021 0.000 2.525 98 K HA 0.102 4.422 4.320 -0.000 0.000 0.192 98 K C 0.597 177.190 176.600 -0.012 0.000 1.029 98 K CA 0.168 56.455 56.287 -0.000 0.000 1.029 98 K CB 0.309 32.799 32.500 -0.017 0.000 0.814 98 K HN 0.131 nan 8.250 nan 0.000 0.503 99 L N 0.136 121.373 121.223 0.025 0.000 2.322 99 L HA 0.389 4.729 4.340 -0.000 0.000 0.269 99 L C -0.112 176.876 176.870 0.196 0.000 1.012 99 L CA -1.010 53.827 54.840 -0.004 0.000 0.815 99 L CB 1.374 43.259 42.059 -0.290 0.000 1.295 99 L HN -0.114 nan 8.230 nan 0.000 0.438 100 E N 2.189 122.513 120.200 0.206 0.000 2.182 100 E HA 0.503 4.853 4.350 -0.000 0.000 0.258 100 E C -1.711 175.100 176.600 0.351 0.000 0.879 100 E CA -0.266 56.236 56.400 0.169 0.000 0.754 100 E CB 1.642 31.398 29.700 0.094 0.000 1.162 100 E HN 0.429 nan 8.360 nan 0.000 0.419 101 F N 1.195 121.203 119.950 0.097 0.000 2.741 101 F HA 0.401 4.928 4.527 -0.000 0.000 0.311 101 F C 0.105 175.970 175.800 0.108 0.000 1.149 101 F CA -1.029 57.065 58.000 0.156 0.000 0.930 101 F CB 0.518 39.652 39.000 0.223 0.000 1.312 101 F HN 0.245 nan 8.300 nan 0.000 0.450 102 N N -0.727 118.076 118.700 0.171 0.000 2.193 102 N HA 0.329 5.069 4.740 -0.000 0.000 0.210 102 N C -0.825 174.769 175.510 0.140 0.000 1.215 102 N CA -0.522 52.550 53.050 0.037 0.000 0.901 102 N CB 0.954 39.470 38.487 0.049 0.000 1.060 102 N HN 0.471 nan 8.380 nan 0.000 0.508 103 K N 0.018 120.604 120.400 0.311 0.000 2.482 103 K HA 0.763 5.083 4.320 -0.000 0.000 0.257 103 K C -1.715 175.118 176.600 0.388 0.000 0.969 103 K CA -1.049 55.399 56.287 0.268 0.000 0.842 103 K CB 2.526 35.094 32.500 0.112 0.000 1.359 103 K HN 0.109 nan 8.250 nan 0.000 0.441 104 A N 1.669 124.669 122.820 0.301 0.000 2.422 104 A HA 0.643 4.963 4.320 -0.000 0.000 0.302 104 A C -1.878 175.849 177.584 0.237 0.000 1.041 104 A CA -0.583 51.610 52.037 0.261 0.000 0.708 104 A CB 0.720 19.884 19.000 0.273 0.000 1.257 104 A HN 0.628 nan 8.150 nan 0.000 0.414 105 F N 2.732 122.726 119.950 0.074 0.000 2.458 105 F HA 0.778 5.305 4.527 -0.000 0.000 0.336 105 F C -0.821 175.006 175.800 0.045 0.000 1.114 105 F CA -0.978 57.055 58.000 0.055 0.000 0.987 105 F CB 1.092 40.107 39.000 0.026 0.000 1.130 105 F HN 0.413 nan 8.300 nan 0.000 0.458 106 I N 6.252 126.305 120.570 -0.861 0.000 2.410 106 I HA 0.505 4.675 4.170 -0.000 0.000 0.286 106 I C 0.383 175.956 176.117 -0.906 0.000 1.009 106 I CA -0.430 60.503 61.300 -0.612 0.000 1.111 106 I CB 1.356 39.185 38.000 -0.285 0.000 1.262 106 I HN 0.765 nan 8.210 nan 0.000 0.443 107 G N 3.008 111.491 108.800 -0.528 0.000 2.890 107 G HA2 0.549 4.509 3.960 -0.000 0.000 0.189 107 G HA3 0.549 4.509 3.960 -0.000 0.000 0.189 107 G C 0.888 175.718 174.900 -0.117 0.000 1.342 107 G CA -0.059 44.895 45.100 -0.243 0.000 1.026 107 G HN 0.778 nan 8.290 nan 0.000 0.579 108 G N -0.579 108.197 108.800 -0.040 0.000 3.575 108 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.292 108 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.292 108 G C 1.078 175.950 174.900 -0.046 0.000 1.114 108 G CA 2.536 47.618 45.100 -0.030 0.000 1.087 108 G HN 2.017 nan 8.290 nan 0.000 1.261 109 T N -1.467 113.062 114.554 -0.041 0.000 0.542 109 T HA 0.287 4.637 4.350 -0.000 0.000 0.774 109 T C 0.219 174.895 174.700 -0.040 0.000 0.992 109 T CA 2.064 64.138 62.100 -0.042 0.000 4.077 109 T CB -0.711 68.122 68.868 -0.059 0.000 2.303 109 T HN 1.716 nan 8.240 nan 0.000 0.398 110 K N 3.343 123.724 120.400 -0.031 0.000 2.118 110 K HA 0.661 4.981 4.320 -0.000 0.000 0.254 110 K C 0.669 177.250 176.600 -0.032 0.000 0.961 110 K CA -0.031 56.238 56.287 -0.030 0.000 0.876 110 K CB 0.519 33.006 32.500 -0.022 0.000 1.077 110 K HN 0.984 nan 8.250 nan 0.000 0.440 111 N N 0.527 119.206 118.700 -0.034 0.000 2.699 111 N HA -0.154 4.586 4.740 -0.000 0.000 0.257 111 N C 0.387 175.871 175.510 -0.044 0.000 1.077 111 N CA 0.740 53.769 53.050 -0.035 0.000 0.702 111 N CB -0.758 37.715 38.487 -0.023 0.000 0.886 111 N HN 0.709 nan 8.380 nan 0.000 0.549 112 I N 1.364 121.896 120.570 -0.063 0.000 2.394 112 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 112 I C 2.252 178.314 176.117 -0.092 0.000 1.136 112 I CA 1.567 62.815 61.300 -0.086 0.000 1.425 112 I CB 0.098 38.029 38.000 -0.115 0.000 1.079 112 I HN 0.273 nan 8.210 nan 0.000 0.425 113 E N 1.028 121.180 120.200 -0.079 0.000 2.047 113 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 113 E C 2.002 178.575 176.600 -0.045 0.000 0.987 113 E CA 1.252 57.606 56.400 -0.075 0.000 0.799 113 E CB -0.783 28.880 29.700 -0.062 0.000 0.752 113 E HN 0.489 nan 8.360 nan 0.000 0.449 114 K N 0.839 121.221 120.400 -0.030 0.000 2.032 114 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 114 K C 2.466 179.068 176.600 0.004 0.000 1.048 114 K CA 1.667 57.948 56.287 -0.010 0.000 0.927 114 K CB -0.341 32.155 32.500 -0.007 0.000 0.712 114 K HN 0.103 nan 8.250 nan 0.000 0.441 115 I N 0.968 121.537 120.570 -0.003 0.000 2.179 115 I HA -0.275 3.894 4.170 -0.000 0.000 0.242 115 I C 2.309 178.455 176.117 0.047 0.000 1.088 115 I CA 1.278 62.591 61.300 0.022 0.000 1.357 115 I CB -0.270 37.733 38.000 0.006 0.000 1.051 115 I HN 0.107 nan 8.210 nan 0.000 0.409 116 I N 0.652 121.226 120.570 0.007 0.000 2.226 116 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 116 I C 2.654 178.825 176.117 0.091 0.000 1.100 116 I CA 1.593 62.914 61.300 0.035 0.000 1.374 116 I CB -0.373 37.536 38.000 -0.152 0.000 1.057 116 I HN 0.308 nan 8.210 nan 0.000 0.413 117 E N 1.772 122.000 120.200 0.048 0.000 2.058 117 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 117 E C 2.264 178.912 176.600 0.080 0.000 0.997 117 E CA 1.660 58.097 56.400 0.062 0.000 0.801 117 E CB -0.153 29.566 29.700 0.032 0.000 0.746 117 E HN 0.458 nan 8.360 nan 0.000 0.450 118 I N 0.883 121.498 120.570 0.074 0.000 2.127 118 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 118 I C 2.592 178.779 176.117 0.116 0.000 1.075 118 I CA 1.047 62.398 61.300 0.084 0.000 1.334 118 I CB -0.391 37.658 38.000 0.082 0.000 1.040 118 I HN 0.233 nan 8.210 nan 0.000 0.405 119 L N 0.526 121.842 121.223 0.155 0.000 1.997 119 L HA -0.315 4.025 4.340 -0.000 0.000 0.216 119 L C 2.408 179.379 176.870 0.168 0.000 1.074 119 L CA 1.985 56.940 54.840 0.191 0.000 0.763 119 L CB -0.819 41.380 42.059 0.233 0.000 0.890 119 L HN 0.390 nan 8.230 nan 0.000 0.434 120 D N 0.399 120.921 120.400 0.204 0.000 2.087 120 D HA -0.211 4.429 4.640 -0.000 0.000 0.192 120 D C 2.044 178.410 176.300 0.111 0.000 0.993 120 D CA 1.654 55.791 54.000 0.227 0.000 0.828 120 D CB -0.019 40.931 40.800 0.250 0.000 0.968 120 D HN 0.162 nan 8.370 nan 0.000 0.448 121 K N -0.179 120.270 120.400 0.081 0.000 2.280 121 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 121 K C 1.889 178.499 176.600 0.016 0.000 1.047 121 K CA 0.719 57.030 56.287 0.040 0.000 0.942 121 K CB -0.016 32.506 32.500 0.036 0.000 0.739 121 K HN 0.194 nan 8.250 nan 0.000 0.457 122 K N 1.089 121.497 120.400 0.014 0.000 2.505 122 K HA 0.014 4.334 4.320 -0.000 0.000 0.192 122 K C -0.259 176.289 176.600 -0.087 0.000 1.025 122 K CA 0.228 56.485 56.287 -0.050 0.000 1.086 122 K CB 0.123 32.570 32.500 -0.089 0.000 0.840 122 K HN 0.107 nan 8.250 nan 0.000 0.514 123 K N 0.738 121.118 120.400 -0.034 0.000 3.129 123 K HA -0.157 4.163 4.320 -0.000 0.000 0.273 123 K C -0.415 176.156 176.600 -0.048 0.000 1.123 123 K CA 0.458 56.720 56.287 -0.042 0.000 0.800 123 K CB -1.475 30.991 32.500 -0.057 0.000 1.238 123 K HN 0.122 nan 8.250 nan 0.000 0.492 124 I N 2.050 122.607 120.570 -0.021 0.000 2.483 124 I HA -0.006 4.164 4.170 -0.000 0.000 0.291 124 I C 1.074 177.289 176.117 0.163 0.000 1.112 124 I CA 0.316 61.627 61.300 0.020 0.000 1.350 124 I CB 0.185 38.213 38.000 0.048 0.000 1.419 124 I HN 0.141 nan 8.210 nan 0.000 0.523 125 N N 4.298 123.078 118.700 0.133 0.000 2.236 125 N HA 0.001 4.741 4.740 -0.000 0.000 0.196 125 N C 0.075 175.721 175.510 0.227 0.000 1.114 125 N CA 0.283 53.428 53.050 0.158 0.000 0.859 125 N CB 0.323 38.824 38.487 0.022 0.000 0.982 125 N HN 0.510 nan 8.380 nan 0.000 0.493 126 H N 0.372 119.503 119.070 0.101 0.000 2.924 126 H HA 0.466 5.022 4.556 -0.000 0.000 0.333 126 H C -1.166 174.157 175.328 -0.009 0.000 0.979 126 H CA -0.362 55.709 56.048 0.039 0.000 1.326 126 H CB 0.629 30.418 29.762 0.045 0.000 1.600 126 H HN -0.128 nan 8.280 nan 0.000 0.520 127 I N 4.496 125.072 120.570 0.011 0.000 2.686 127 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 127 I C -0.648 175.447 176.117 -0.036 0.000 1.114 127 I CA -1.057 60.219 61.300 -0.041 0.000 1.038 127 I CB 2.712 40.518 38.000 -0.323 0.000 1.238 127 I HN 0.164 nan 8.210 nan 0.000 0.420 128 V N 3.843 123.821 119.914 0.106 0.000 2.531 128 V HA 0.814 4.934 4.120 -0.000 0.000 0.301 128 V C -0.309 175.802 176.094 0.028 0.000 1.034 128 V CA -0.477 61.908 62.300 0.142 0.000 0.865 128 V CB 1.700 33.710 31.823 0.312 0.000 0.995 128 V HN 0.840 nan 8.190 nan 0.000 0.424 129 A N 4.095 126.923 122.820 0.014 0.000 2.371 129 A HA 0.876 5.196 4.320 -0.000 0.000 0.311 129 A C -0.763 176.772 177.584 -0.082 0.000 1.068 129 A CA -0.692 51.265 52.037 -0.134 0.000 0.744 129 A CB 1.140 20.134 19.000 -0.010 0.000 1.239 129 A HN 0.729 nan 8.150 nan 0.000 0.435 130 N N 0.864 119.460 118.700 -0.174 0.000 2.400 130 N HA 0.706 5.446 4.740 -0.000 0.000 0.288 130 N C -0.737 174.741 175.510 -0.054 0.000 1.024 130 N CA -0.079 52.959 53.050 -0.020 0.000 0.894 130 N CB 1.873 40.423 38.487 0.106 0.000 1.173 130 N HN 0.612 nan 8.380 nan 0.000 0.487 131 T N 0.066 114.602 114.554 -0.030 0.000 2.933 131 T HA 0.424 4.774 4.350 -0.000 0.000 0.305 131 T C 0.574 175.253 174.700 -0.035 0.000 1.092 131 T CA -0.730 61.344 62.100 -0.043 0.000 1.008 131 T CB 0.442 69.273 68.868 -0.062 0.000 1.102 131 T HN 0.482 nan 8.240 nan 0.000 0.469 132 I N 1.856 122.404 120.570 -0.036 0.000 3.875 132 I HA 0.551 4.721 4.170 -0.000 0.000 0.329 132 I C -0.575 175.509 176.117 -0.055 0.000 1.295 132 I CA -0.286 60.987 61.300 -0.045 0.000 1.129 132 I CB 0.384 38.365 38.000 -0.032 0.000 1.008 132 I HN 0.158 nan 8.210 nan 0.000 0.413 133 V N 2.054 121.936 119.914 -0.053 0.000 2.495 133 V HA 0.194 4.314 4.120 -0.000 0.000 0.298 133 V C 1.017 177.077 176.094 -0.056 0.000 1.031 133 V CA -0.556 61.712 62.300 -0.052 0.000 0.871 133 V CB 2.343 34.136 31.823 -0.048 0.000 0.988 133 V HN 0.390 nan 8.190 nan 0.000 0.432 134 L N 3.197 124.388 121.223 -0.054 0.000 2.012 134 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 134 L C 2.283 179.122 176.870 -0.051 0.000 1.073 134 L CA 1.972 56.781 54.840 -0.052 0.000 0.748 134 L CB 0.208 42.239 42.059 -0.046 0.000 0.891 134 L HN 0.801 nan 8.230 nan 0.000 0.431 135 E N 0.207 120.378 120.200 -0.049 0.000 2.110 135 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 135 E C 1.821 178.383 176.600 -0.064 0.000 0.988 135 E CA 1.768 58.137 56.400 -0.051 0.000 0.804 135 E CB -0.240 29.432 29.700 -0.046 0.000 0.745 135 E HN 0.629 nan 8.360 nan 0.000 0.458 136 N N 0.044 118.702 118.700 -0.069 0.000 2.171 136 N HA -0.072 4.667 4.740 -0.000 0.000 0.184 136 N C 1.826 177.277 175.510 -0.098 0.000 1.021 136 N CA 0.715 53.712 53.050 -0.090 0.000 0.854 136 N CB -0.136 38.298 38.487 -0.089 0.000 0.994 136 N HN 0.137 nan 8.380 nan 0.000 0.426 137 A N 1.649 124.423 122.820 -0.076 0.000 1.873 137 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 137 A C 2.377 179.920 177.584 -0.069 0.000 1.193 137 A CA 2.044 54.041 52.037 -0.066 0.000 0.629 137 A CB -1.146 17.823 19.000 -0.051 0.000 0.826 137 A HN 0.357 nan 8.150 nan 0.000 0.447 138 A N -0.606 122.177 122.820 -0.063 0.000 1.883 138 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 138 A C 2.123 179.659 177.584 -0.080 0.000 1.186 138 A CA 2.239 54.242 52.037 -0.058 0.000 0.624 138 A CB -0.513 18.459 19.000 -0.047 0.000 0.822 138 A HN 0.553 nan 8.150 nan 0.000 0.444 139 K N -0.476 119.863 120.400 -0.102 0.000 2.009 139 K HA -0.081 4.238 4.320 -0.000 0.000 0.210 139 K C 1.787 178.259 176.600 -0.214 0.000 1.049 139 K CA 1.825 58.030 56.287 -0.136 0.000 0.929 139 K CB -0.406 32.010 32.500 -0.140 0.000 0.714 139 K HN 0.543 nan 8.250 nan 0.000 0.440 140 I N 0.661 121.071 120.570 -0.268 0.000 2.208 140 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 140 I C 2.150 178.019 176.117 -0.415 0.000 1.097 140 I CA 1.298 62.302 61.300 -0.493 0.000 1.363 140 I CB -0.241 37.527 38.000 -0.388 0.000 1.051 140 I HN 0.156 nan 8.210 nan 0.000 0.413 141 I N 0.477 120.959 120.570 -0.148 0.000 2.202 141 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 141 I C 2.248 178.366 176.117 0.001 0.000 1.091 141 I CA 1.257 62.554 61.300 -0.005 0.000 1.368 141 I CB -0.469 37.536 38.000 0.008 0.000 1.058 141 I HN 0.309 nan 8.210 nan 0.000 0.410 142 N N 0.392 119.065 118.700 -0.046 0.000 2.135 142 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 142 N C 1.820 177.317 175.510 -0.023 0.000 1.027 142 N CA 1.047 54.085 53.050 -0.020 0.000 0.849 142 N CB -0.222 38.247 38.487 -0.030 0.000 1.002 142 N HN 0.219 nan 8.380 nan 0.000 0.425 143 E N 0.869 121.005 120.200 -0.107 0.000 2.048 143 E HA -0.142 4.208 4.350 -0.000 0.000 0.202 143 E C 1.715 178.325 176.600 0.017 0.000 1.021 143 E CA 1.277 57.607 56.400 -0.117 0.000 0.825 143 E CB -0.392 29.134 29.700 -0.290 0.000 0.756 143 E HN 0.211 nan 8.360 nan 0.000 0.454 144 F N 1.007 120.942 119.950 -0.025 0.000 2.134 144 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 144 F C 2.311 178.207 175.800 0.160 0.000 1.097 144 F CA 1.290 59.281 58.000 -0.015 0.000 1.264 144 F CB -0.722 38.153 39.000 -0.208 0.000 1.001 144 F HN 0.162 nan 8.300 nan 0.000 0.479 145 E N -0.407 119.959 120.200 0.276 0.000 2.072 145 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 145 E C 2.299 178.993 176.600 0.156 0.000 0.985 145 E CA 1.428 57.943 56.400 0.192 0.000 0.801 145 E CB -0.260 29.509 29.700 0.114 0.000 0.750 145 E HN 0.225 nan 8.360 nan 0.000 0.452 146 S N 0.594 116.372 115.700 0.131 0.000 2.419 146 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 146 S C 1.440 176.109 174.600 0.115 0.000 1.016 146 S CA 0.871 59.128 58.200 0.095 0.000 0.974 146 S CB -0.042 63.199 63.200 0.069 0.000 0.786 146 S HN 0.181 nan 8.310 nan 0.000 0.492 147 R N 0.453 121.077 120.500 0.206 0.000 2.480 147 R HA 0.282 4.622 4.340 -0.000 0.000 0.277 147 R C 1.070 177.442 176.300 0.120 0.000 1.008 147 R CA 0.354 56.580 56.100 0.210 0.000 1.090 147 R CB 0.166 30.679 30.300 0.354 0.000 1.234 147 R HN 0.385 nan 8.270 nan 0.000 0.549 148 G N 0.221 109.075 108.800 0.091 0.000 2.132 148 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.234 148 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.234 148 G C -0.285 174.541 174.900 -0.124 0.000 0.989 148 G CA -0.309 44.763 45.100 -0.046 0.000 0.676 148 G HN 0.326 nan 8.290 nan 0.000 0.522 149 Y N 0.960 121.268 120.300 0.013 0.000 2.320 149 Y HA 0.455 5.005 4.550 -0.000 0.000 0.324 149 Y C 0.927 176.809 175.900 -0.031 0.000 1.190 149 Y CA -0.579 57.497 58.100 -0.040 0.000 1.215 149 Y CB 0.850 39.246 38.460 -0.106 0.000 1.221 149 Y HN 0.255 nan 8.280 nan 0.000 0.486 150 N N 2.096 120.856 118.700 0.100 0.000 2.422 150 N HA 0.203 4.943 4.740 -0.000 0.000 0.264 150 N C -1.517 174.016 175.510 0.039 0.000 1.063 150 N CA -0.151 52.934 53.050 0.058 0.000 0.959 150 N CB 1.097 39.594 38.487 0.017 0.000 1.087 150 N HN 0.358 nan 8.380 nan 0.000 0.483 151 V N 2.421 122.367 119.914 0.053 0.000 2.427 151 V HA 0.240 4.360 4.120 -0.000 0.000 0.286 151 V C -0.187 175.921 176.094 0.024 0.000 1.034 151 V CA -0.662 61.661 62.300 0.039 0.000 0.893 151 V CB 1.148 33.033 31.823 0.103 0.000 0.982 151 V HN 0.819 nan 8.190 nan 0.000 0.452 152 D N 3.585 123.990 120.400 0.008 0.000 2.469 152 D HA 0.640 5.280 4.640 -0.000 0.000 0.251 152 D C -0.445 175.869 176.300 0.024 0.000 1.173 152 D CA -0.091 53.917 54.000 0.012 0.000 0.882 152 D CB 1.534 42.334 40.800 0.000 0.000 1.129 152 D HN 0.828 nan 8.370 nan 0.000 0.549 153 A N 2.730 125.569 122.820 0.030 0.000 2.342 153 A HA 0.734 5.054 4.320 -0.000 0.000 0.323 153 A C -0.590 177.009 177.584 0.026 0.000 1.125 153 A CA -0.630 51.427 52.037 0.033 0.000 0.785 153 A CB 1.412 20.431 19.000 0.033 0.000 1.221 153 A HN 0.855 nan 8.150 nan 0.000 0.463 154 V N 0.612 120.543 119.914 0.028 0.000 2.789 154 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 154 V C -0.447 175.660 176.094 0.022 0.000 1.073 154 V CA -1.021 61.294 62.300 0.025 0.000 0.921 154 V CB 1.914 33.755 31.823 0.030 0.000 1.009 154 V HN 0.875 nan 8.190 nan 0.000 0.426 155 N N 2.403 121.113 118.700 0.017 0.000 2.438 155 N HA 0.565 5.305 4.740 -0.000 0.000 0.282 155 N C -1.312 174.216 175.510 0.031 0.000 1.037 155 N CA -0.216 52.837 53.050 0.005 0.000 0.942 155 N CB 1.965 40.443 38.487 -0.014 0.000 1.136 155 N HN 0.686 nan 8.380 nan 0.000 0.481 156 V N 4.393 124.330 119.914 0.039 0.000 2.444 156 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 156 V C -0.858 175.327 176.094 0.152 0.000 1.022 156 V CA -0.783 61.567 62.300 0.083 0.000 0.850 156 V CB 1.102 32.967 31.823 0.070 0.000 0.992 156 V HN 0.509 nan 8.190 nan 0.000 0.426 157 F N 6.128 126.073 119.950 -0.008 0.000 2.430 157 F HA 0.618 5.145 4.527 0.000 0.000 0.362 157 F C -0.228 175.550 175.800 -0.037 0.000 1.103 157 F CA -1.730 56.266 58.000 -0.008 0.000 1.045 157 F CB 1.035 40.028 39.000 -0.012 0.000 1.276 157 F HN 0.303 nan 8.300 nan 0.000 0.444 158 I N 4.486 125.186 120.570 0.216 0.000 2.385 158 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 158 I C 0.040 176.071 176.117 -0.143 0.000 0.988 158 I CA -0.503 60.763 61.300 -0.058 0.000 1.265 158 I CB 1.671 39.611 38.000 -0.100 0.000 1.388 158 I HN 0.524 nan 8.210 nan 0.000 0.480 159 S N 5.180 120.710 115.700 -0.282 0.000 2.542 159 S HA 0.670 5.139 4.470 -0.000 0.000 0.293 159 S C -1.237 173.284 174.600 -0.130 0.000 1.089 159 S CA -0.769 57.373 58.200 -0.098 0.000 0.961 159 S CB 1.569 64.740 63.200 -0.048 0.000 1.062 159 S HN 0.403 nan 8.310 nan 0.000 0.483 160 Y N 0.939 121.364 120.300 0.210 0.000 2.341 160 Y HA 0.648 5.198 4.550 -0.000 0.000 0.338 160 Y C 0.675 176.482 175.900 -0.156 0.000 0.965 160 Y CA -0.812 57.340 58.100 0.087 0.000 1.108 160 Y CB 1.643 40.126 38.460 0.039 0.000 1.180 160 Y HN 1.028 nan 8.280 nan 0.000 0.458 161 A N 3.494 126.132 122.820 -0.303 0.000 2.520 161 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 161 A C -0.344 177.126 177.584 -0.190 0.000 1.072 161 A CA -0.142 51.478 52.037 -0.696 0.000 0.761 161 A CB 0.027 18.624 19.000 -0.671 0.000 1.004 161 A HN 0.670 nan 8.150 nan 0.000 0.499 162 K N 1.160 121.464 120.400 -0.160 0.000 2.507 162 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 162 K C -0.750 175.780 176.600 -0.116 0.000 0.943 162 K CA -0.546 55.702 56.287 -0.065 0.000 0.794 162 K CB 1.689 34.159 32.500 -0.051 0.000 1.188 162 K HN 0.616 nan 8.250 nan 0.000 0.428 163 K N 4.044 124.342 120.400 -0.170 0.000 2.379 163 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 163 K C -0.226 176.257 176.600 -0.195 0.000 1.044 163 K CA -0.188 55.889 56.287 -0.351 0.000 0.974 163 K CB 0.109 32.385 32.500 -0.374 0.000 0.962 163 K HN 0.662 nan 8.250 nan 0.000 0.474 164 I N 1.090 121.549 120.570 -0.185 0.000 3.145 164 I HA 0.508 4.678 4.170 -0.000 0.000 0.313 164 I C -2.011 174.046 176.117 -0.101 0.000 1.122 164 I CA -2.899 58.337 61.300 -0.106 0.000 0.987 164 I CB 2.083 40.044 38.000 -0.066 0.000 1.236 164 I HN 0.388 nan 8.210 nan 0.000 0.453 165 P HA -0.175 nan 4.420 nan 0.000 0.217 165 P C 1.351 178.619 177.300 -0.053 0.000 1.151 165 P CA 2.080 65.148 63.100 -0.054 0.000 0.849 165 P CB 0.034 31.713 31.700 -0.035 0.000 0.787 166 S N -2.474 113.198 115.700 -0.046 0.000 2.496 166 S HA 0.364 4.834 4.470 -0.000 0.000 0.224 166 S C 1.185 175.763 174.600 -0.036 0.000 0.996 166 S CA 0.504 58.685 58.200 -0.030 0.000 0.927 166 S CB -0.241 62.951 63.200 -0.013 0.000 0.774 166 S HN 0.405 nan 8.310 nan 0.000 0.524 167 G N 0.154 108.903 108.800 -0.085 0.000 2.332 167 G HA2 0.277 4.237 3.960 -0.000 0.000 0.265 167 G HA3 0.277 4.237 3.960 -0.000 0.000 0.265 167 G C -1.470 173.310 174.900 -0.199 0.000 1.329 167 G CA -0.953 44.084 45.100 -0.104 0.000 0.949 167 G HN 0.338 nan 8.290 nan 0.000 0.476 171 L N 3.980 125.300 121.223 0.163 0.000 2.261 171 L HA 0.831 5.171 4.340 -0.000 0.000 0.289 171 L C -0.072 176.937 176.870 0.232 0.000 1.059 171 L CA -0.195 54.741 54.840 0.161 0.000 0.816 171 L CB 0.568 42.709 42.059 0.137 0.000 1.191 171 L HN 0.623 nan 8.230 nan 0.000 0.431 172 A N 5.511 128.432 122.820 0.168 0.000 2.320 172 A HA 0.741 5.061 4.320 -0.000 0.000 0.334 172 A C -0.552 177.179 177.584 0.244 0.000 1.147 172 A CA -0.673 51.484 52.037 0.199 0.000 0.820 172 A CB 0.929 19.965 19.000 0.060 0.000 1.218 172 A HN 0.637 nan 8.150 nan 0.000 0.482 173 K N 1.790 122.368 120.400 0.296 0.000 2.422 173 K HA 0.284 4.604 4.320 -0.000 0.000 0.251 173 K C -0.684 176.081 176.600 0.276 0.000 0.933 173 K CA -0.696 55.730 56.287 0.232 0.000 0.798 173 K CB 0.989 33.580 32.500 0.153 0.000 1.238 173 K HN 1.062 nan 8.250 nan 0.000 0.428 174 N N 3.204 122.013 118.700 0.182 0.000 2.678 174 N HA -0.142 4.598 4.740 -0.000 0.000 0.324 174 N C -2.695 172.781 175.510 -0.056 0.000 1.360 174 N CA 0.087 53.152 53.050 0.026 0.000 1.397 174 N CB -0.613 37.868 38.487 -0.011 0.000 0.956 174 N HN 0.366 nan 8.380 nan 0.000 0.583 175 P HA 0.362 nan 4.420 nan 0.000 0.274 175 P C 0.058 177.251 177.300 -0.178 0.000 1.231 175 P CA -0.407 62.419 63.100 -0.456 0.000 0.790 175 P CB 0.964 32.078 31.700 -0.976 0.000 0.951 176 I N 0.480 121.006 120.570 -0.073 0.000 2.608 176 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 176 I C -0.779 175.328 176.117 -0.017 0.000 1.049 176 I CA -0.480 60.802 61.300 -0.030 0.000 1.063 176 I CB 2.191 40.204 38.000 0.022 0.000 1.248 176 I HN 0.169 nan 8.210 nan 0.000 0.424 177 T N 7.784 122.328 114.554 -0.017 0.000 2.767 177 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 177 T C -0.230 174.483 174.700 0.022 0.000 0.973 177 T CA -0.194 61.904 62.100 -0.003 0.000 0.996 177 T CB 0.710 69.567 68.868 -0.019 0.000 0.927 177 T HN 0.300 nan 8.240 nan 0.000 0.456 178 I N 4.196 124.791 120.570 0.042 0.000 2.362 178 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 178 I C -0.605 175.550 176.117 0.064 0.000 0.994 178 I CA -0.722 60.620 61.300 0.070 0.000 1.158 178 I CB 1.201 39.253 38.000 0.088 0.000 1.315 178 I HN 0.469 nan 8.210 nan 0.000 0.451 179 I N 6.652 127.268 120.570 0.076 0.000 2.436 179 I HA 0.358 4.527 4.170 -0.000 0.000 0.289 179 I C -0.296 175.860 176.117 0.065 0.000 1.010 179 I CA -0.515 60.835 61.300 0.084 0.000 1.098 179 I CB 1.825 39.904 38.000 0.131 0.000 1.266 179 I HN 0.448 nan 8.210 nan 0.000 0.434 180 K N 5.588 125.994 120.400 0.009 0.000 2.394 180 K HA 0.830 5.150 4.320 -0.000 0.000 0.260 180 K C -1.241 175.242 176.600 -0.195 0.000 0.967 180 K CA -0.490 55.751 56.287 -0.076 0.000 0.855 180 K CB 1.489 33.965 32.500 -0.040 0.000 1.101 180 K HN 0.728 nan 8.250 nan 0.000 0.433 181 A N 4.269 126.833 122.820 -0.427 0.000 2.285 181 A HA 0.506 4.826 4.320 -0.000 0.000 0.310 181 A C -0.785 176.583 177.584 -0.359 0.000 1.266 181 A CA -0.688 51.017 52.037 -0.553 0.000 0.832 181 A CB 0.772 18.844 19.000 -1.548 0.000 1.163 181 A HN 0.567 nan 8.150 nan 0.000 0.499 182 V N 0.892 120.720 119.914 -0.143 0.000 2.715 182 V HA 0.978 5.098 4.120 -0.000 0.000 0.310 182 V C -0.404 175.707 176.094 0.029 0.000 1.054 182 V CA -0.829 61.409 62.300 -0.103 0.000 0.928 182 V CB 1.598 33.270 31.823 -0.252 0.000 1.007 182 V HN 1.220 nan 8.190 nan 0.000 0.437 183 R N 0.000 120.478 120.500 -0.037 0.000 2.786 183 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 183 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 183 R CB 0.000 29.945 30.300 -0.591 0.000 0.687 183 R HN 0.000 nan 8.270 nan 0.000 0.535