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 1qjv_1_B DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQDTLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG AAVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.495 177.584 -0.149 0.000 1.274 25 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 25 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 26 T N -0.312 114.125 114.554 -0.195 0.000 2.723 26 T HA 0.553 4.904 4.350 0.001 0.000 0.297 26 T C 0.131 174.534 174.700 -0.494 0.000 0.925 26 T CA 0.103 62.013 62.100 -0.317 0.000 1.030 26 T CB 1.055 69.737 68.868 -0.310 0.000 0.905 26 T HN 0.936 nan 8.240 nan 0.000 0.502 27 T N 3.581 117.860 114.554 -0.459 0.000 2.794 27 T HA 0.496 4.847 4.350 0.001 0.000 0.280 27 T C -1.172 173.228 174.700 -0.499 0.000 0.987 27 T CA -0.724 61.119 62.100 -0.428 0.000 0.993 27 T CB 0.163 68.901 68.868 -0.217 0.000 0.939 27 T HN 0.528 nan 8.240 nan 0.000 0.449 28 Y N 4.460 124.694 120.300 -0.110 0.000 2.341 28 Y HA 0.342 4.893 4.550 0.001 0.000 0.340 28 Y C 1.403 177.187 175.900 -0.193 0.000 0.997 28 Y CA -1.030 56.979 58.100 -0.152 0.000 1.149 28 Y CB 0.891 39.290 38.460 -0.102 0.000 1.171 28 Y HN 0.708 nan 8.280 nan 0.000 0.494 29 N N 1.770 120.330 118.700 -0.233 0.000 2.409 29 N HA 0.198 4.939 4.740 0.001 0.000 0.179 29 N C -0.122 175.266 175.510 -0.204 0.000 1.032 29 N CA 0.852 53.666 53.050 -0.393 0.000 0.898 29 N CB 0.340 38.155 38.487 -1.120 0.000 0.971 29 N HN 0.626 nan 8.380 nan 0.000 0.441 30 A N -0.462 122.275 122.820 -0.137 0.000 2.606 30 A HA 0.668 4.989 4.320 0.001 0.000 0.293 30 A C -1.596 176.044 177.584 0.093 0.000 1.082 30 A CA -0.564 51.544 52.037 0.117 0.000 0.685 30 A CB 1.343 20.430 19.000 0.146 0.000 1.284 30 A HN -0.136 nan 8.150 nan 0.000 0.408 31 V N 1.045 121.078 119.914 0.199 0.000 2.577 31 V HA 0.560 4.681 4.120 0.001 0.000 0.303 31 V C -0.584 175.614 176.094 0.174 0.000 1.042 31 V CA -0.586 61.763 62.300 0.082 0.000 0.872 31 V CB 1.656 33.500 31.823 0.034 0.000 0.998 31 V HN 0.758 nan 8.190 nan 0.000 0.423 32 V N 4.120 124.072 119.914 0.064 0.000 2.483 32 V HA 0.871 4.992 4.120 0.001 0.000 0.295 32 V C 0.089 176.247 176.094 0.106 0.000 1.035 32 V CA -0.098 62.255 62.300 0.089 0.000 0.896 32 V CB 1.856 33.618 31.823 -0.102 0.000 0.986 32 V HN 1.094 nan 8.190 nan 0.000 0.447 33 S N 3.781 119.605 115.700 0.206 0.000 2.588 33 S HA 0.518 4.989 4.470 0.001 0.000 0.269 33 S C -0.065 174.671 174.600 0.226 0.000 1.157 33 S CA -0.911 57.428 58.200 0.232 0.000 0.824 33 S CB 2.078 65.347 63.200 0.115 0.000 1.126 33 S HN 0.388 nan 8.310 nan 0.000 0.464 34 K N 0.898 121.381 120.400 0.138 0.000 2.418 34 K HA 0.256 4.577 4.320 0.001 0.000 0.195 34 K C 0.274 176.893 176.600 0.032 0.000 1.035 34 K CA 0.279 56.586 56.287 0.034 0.000 1.003 34 K CB -0.327 32.134 32.500 -0.066 0.000 0.793 34 K HN 0.583 nan 8.250 nan 0.000 0.494 35 S N 1.594 117.319 115.700 0.042 0.000 2.505 35 S HA 0.049 4.520 4.470 0.001 0.000 0.276 35 S C 0.915 175.529 174.600 0.025 0.000 1.274 35 S CA -0.329 57.886 58.200 0.025 0.000 1.053 35 S CB 0.974 64.187 63.200 0.022 0.000 0.919 35 S HN 0.283 nan 8.310 nan 0.000 0.490 36 S N 1.340 117.049 115.700 0.015 0.000 2.660 36 S HA 0.130 4.601 4.470 0.001 0.000 0.227 36 S C 0.990 175.591 174.600 0.001 0.000 0.948 36 S CA -0.119 58.085 58.200 0.008 0.000 0.948 36 S CB 0.156 63.360 63.200 0.007 0.000 0.779 36 S HN 0.529 nan 8.310 nan 0.000 0.487 37 S N 0.322 116.024 115.700 0.003 0.000 2.787 37 S HA 0.216 4.687 4.470 0.001 0.000 0.255 37 S C 0.572 175.172 174.600 0.001 0.000 1.051 37 S CA -0.202 57.998 58.200 0.000 0.000 1.124 37 S CB 0.066 63.267 63.200 0.002 0.000 1.104 37 S HN 0.409 nan 8.310 nan 0.000 0.623 38 D N 1.025 121.428 120.400 0.005 0.000 2.371 38 D HA 0.326 4.967 4.640 0.001 0.000 0.221 38 D C 1.160 177.460 176.300 -0.000 0.000 0.986 38 D CA 1.278 55.283 54.000 0.008 0.000 0.899 38 D CB 0.228 41.039 40.800 0.019 0.000 0.902 38 D HN 0.626 nan 8.370 nan 0.000 0.530 39 G N 0.766 109.559 108.800 -0.010 0.000 2.460 39 G HA2 -0.237 3.724 3.960 0.001 0.000 0.207 39 G HA3 -0.237 3.724 3.960 0.001 0.000 0.207 39 G C -0.451 174.422 174.900 -0.045 0.000 1.170 39 G CA -0.240 44.848 45.100 -0.020 0.000 1.151 39 G HN 0.284 nan 8.290 nan 0.000 0.575 40 K N 1.121 121.488 120.400 -0.055 0.000 3.165 40 K HA 0.384 4.705 4.320 0.001 0.000 0.270 40 K C 0.733 177.235 176.600 -0.164 0.000 1.111 40 K CA 0.669 56.892 56.287 -0.108 0.000 1.216 40 K CB -0.403 32.050 32.500 -0.078 0.000 1.229 40 K HN 0.797 nan 8.250 nan 0.000 0.435 41 T N -1.954 112.527 114.554 -0.122 0.000 2.902 41 T HA 0.388 4.738 4.350 0.001 0.000 0.280 41 T C -0.125 174.471 174.700 -0.172 0.000 0.992 41 T CA -0.782 61.274 62.100 -0.073 0.000 1.015 41 T CB 0.542 69.426 68.868 0.026 0.000 1.044 41 T HN 0.123 nan 8.240 nan 0.000 0.520 42 F N 0.544 120.521 119.950 0.044 0.000 2.377 42 F HA 0.450 4.978 4.527 0.001 0.000 0.328 42 F C 1.749 177.594 175.800 0.075 0.000 1.094 42 F CA -0.808 57.224 58.000 0.055 0.000 1.093 42 F CB 1.440 40.471 39.000 0.052 0.000 1.214 42 F HN 0.619 nan 8.300 nan 0.000 0.518 43 K N -0.306 120.251 120.400 0.262 0.000 2.137 43 K HA 0.053 4.374 4.320 0.001 0.000 0.202 43 K C 0.550 177.313 176.600 0.271 0.000 1.052 43 K CA 0.992 57.407 56.287 0.214 0.000 0.961 43 K CB 0.041 32.627 32.500 0.144 0.000 0.741 43 K HN 0.731 nan 8.250 nan 0.000 0.452 44 T N -2.722 111.980 114.554 0.246 0.000 2.916 44 T HA 0.401 4.752 4.350 0.001 0.000 0.292 44 T C 1.039 175.789 174.700 0.083 0.000 1.055 44 T CA -0.856 61.364 62.100 0.201 0.000 1.009 44 T CB 1.486 70.447 68.868 0.156 0.000 1.118 44 T HN -0.085 nan 8.240 nan 0.000 0.497 45 I N 1.193 121.759 120.570 -0.007 0.000 2.353 45 I HA -0.007 4.164 4.170 0.001 0.000 0.248 45 I C 2.996 179.070 176.117 -0.071 0.000 1.119 45 I CA 1.308 62.551 61.300 -0.095 0.000 1.417 45 I CB -0.661 37.261 38.000 -0.130 0.000 1.078 45 I HN 0.884 nan 8.210 nan 0.000 0.421 46 A N 0.766 123.572 122.820 -0.023 0.000 1.908 46 A HA -0.253 4.068 4.320 0.001 0.000 0.218 46 A C 1.952 179.497 177.584 -0.065 0.000 1.181 46 A CA 2.172 54.191 52.037 -0.030 0.000 0.627 46 A CB -0.593 18.411 19.000 0.006 0.000 0.818 46 A HN 0.336 nan 8.150 nan 0.000 0.445 47 D N 0.018 120.396 120.400 -0.036 0.000 2.117 47 D HA -0.046 4.594 4.640 0.001 0.000 0.197 47 D C 2.278 178.329 176.300 -0.416 0.000 0.987 47 D CA 1.552 55.527 54.000 -0.041 0.000 0.829 47 D CB -0.537 40.388 40.800 0.208 0.000 0.961 47 D HN 0.419 nan 8.370 nan 0.000 0.460 48 A N 0.857 123.270 122.820 -0.679 0.000 1.883 48 A HA -0.167 4.154 4.320 0.001 0.000 0.217 48 A C 2.402 179.706 177.584 -0.466 0.000 1.186 48 A CA 1.069 52.426 52.037 -1.133 0.000 0.624 48 A CB -0.807 17.846 19.000 -0.577 0.000 0.822 48 A HN 0.208 nan 8.150 nan 0.000 0.444 49 I N -0.285 120.139 120.570 -0.243 0.000 2.226 49 I HA -0.280 3.891 4.170 0.001 0.000 0.245 49 I C 2.850 178.812 176.117 -0.259 0.000 1.100 49 I CA 1.107 62.308 61.300 -0.166 0.000 1.374 49 I CB -0.283 37.661 38.000 -0.093 0.000 1.057 49 I HN 0.358 nan 8.210 nan 0.000 0.413 50 A N 0.364 123.057 122.820 -0.211 0.000 2.121 50 A HA -0.157 4.164 4.320 0.001 0.000 0.218 50 A C 2.368 179.846 177.584 -0.177 0.000 1.154 50 A CA 1.623 53.562 52.037 -0.163 0.000 0.679 50 A CB -0.605 18.345 19.000 -0.083 0.000 0.795 50 A HN 0.530 nan 8.150 nan 0.000 0.458 51 S N -0.237 115.326 115.700 -0.229 0.000 2.522 51 S HA 0.412 4.883 4.470 0.001 0.000 0.227 51 S C 0.977 175.427 174.600 -0.251 0.000 0.986 51 S CA 0.374 58.510 58.200 -0.107 0.000 0.929 51 S CB -0.634 62.587 63.200 0.036 0.000 0.769 51 S HN 0.857 nan 8.310 nan 0.000 0.529 52 A N 3.850 126.263 122.820 -0.679 0.000 2.477 52 A HA 0.499 4.820 4.320 0.001 0.000 0.246 52 A C -1.792 175.496 177.584 -0.494 0.000 1.078 52 A CA -1.303 50.004 52.037 -1.217 0.000 0.770 52 A CB -0.288 17.771 19.000 -1.569 0.000 1.011 52 A HN 0.468 nan 8.150 nan 0.000 0.494 53 P HA 0.318 nan 4.420 nan 0.000 0.271 53 P C 0.025 177.249 177.300 -0.126 0.000 1.216 53 P CA 0.039 63.067 63.100 -0.120 0.000 0.776 53 P CB 0.828 32.516 31.700 -0.019 0.000 0.881 54 A N 2.219 124.987 122.820 -0.087 0.000 2.507 54 A HA 0.496 4.817 4.320 0.001 0.000 0.235 54 A C 0.997 178.552 177.584 -0.048 0.000 1.070 54 A CA 1.101 53.094 52.037 -0.072 0.000 0.768 54 A CB -1.063 17.907 19.000 -0.051 0.000 1.011 54 A HN 0.979 nan 8.150 nan 0.000 0.502 55 G N -0.403 108.371 108.800 -0.043 0.000 2.337 55 G HA2 0.272 4.233 3.960 0.001 0.000 0.197 55 G HA3 0.272 4.233 3.960 0.001 0.000 0.197 55 G C 0.244 175.134 174.900 -0.017 0.000 1.238 55 G CA 0.449 45.535 45.100 -0.024 0.000 1.119 55 G HN 2.195 nan 8.290 nan 0.000 0.514 56 S N -0.989 114.713 115.700 0.003 0.000 3.031 56 S HA 0.481 4.952 4.470 0.001 0.000 0.253 56 S C 0.576 175.204 174.600 0.046 0.000 0.996 56 S CA 1.039 59.250 58.200 0.017 0.000 1.098 56 S CB -0.048 63.156 63.200 0.006 0.000 1.042 56 S HN 2.062 nan 8.310 nan 0.000 0.593 57 T N 1.898 116.486 114.554 0.056 0.000 2.918 57 T HA 0.411 4.762 4.350 0.001 0.000 0.302 57 T C -2.599 172.182 174.700 0.134 0.000 1.045 57 T CA -1.383 60.765 62.100 0.080 0.000 1.114 57 T CB 0.078 68.995 68.868 0.082 0.000 0.965 57 T HN 0.143 nan 8.240 nan 0.000 0.540 58 P HA 0.226 nan 4.420 nan 0.000 0.268 58 P C -1.240 176.217 177.300 0.262 0.000 1.204 58 P CA -0.271 62.950 63.100 0.200 0.000 0.768 58 P CB 0.190 31.940 31.700 0.083 0.000 0.842 59 F N 3.475 123.511 119.950 0.143 0.000 2.536 59 F HA 0.338 4.866 4.527 0.002 0.000 0.322 59 F C -0.996 174.876 175.800 0.121 0.000 1.144 59 F CA -0.747 57.306 58.000 0.089 0.000 0.924 59 F CB 1.530 40.556 39.000 0.043 0.000 1.181 59 F HN -0.001 nan 8.300 nan 0.000 0.438 60 V N 7.215 126.964 119.914 -0.276 0.000 2.417 60 V HA 0.488 4.609 4.120 0.001 0.000 0.291 60 V C -0.138 175.869 176.094 -0.145 0.000 1.024 60 V CA -0.706 61.540 62.300 -0.090 0.000 0.861 60 V CB 1.685 33.485 31.823 -0.038 0.000 0.985 60 V HN 0.557 nan 8.190 nan 0.000 0.436 61 I N 5.469 126.023 120.570 -0.028 0.000 2.389 61 I HA 0.373 4.544 4.170 0.001 0.000 0.288 61 I C -0.677 175.366 176.117 -0.124 0.000 0.999 61 I CA -0.724 60.539 61.300 -0.061 0.000 1.129 61 I CB 1.858 39.847 38.000 -0.019 0.000 1.288 61 I HN 0.440 nan 8.210 nan 0.000 0.444 62 L N 8.473 129.524 121.223 -0.287 0.000 2.290 62 L HA 0.495 4.836 4.340 0.001 0.000 0.284 62 L C -0.615 176.096 176.870 -0.265 0.000 1.078 62 L CA 0.298 54.846 54.840 -0.487 0.000 0.815 62 L CB 0.610 42.077 42.059 -0.986 0.000 1.162 62 L HN 0.407 nan 8.230 nan 0.000 0.435 63 I N 6.137 126.577 120.570 -0.217 0.000 2.359 63 I HA 0.291 4.462 4.170 0.001 0.000 0.284 63 I C -0.001 176.067 176.117 -0.082 0.000 1.018 63 I CA -0.924 60.260 61.300 -0.193 0.000 1.173 63 I CB 0.714 38.557 38.000 -0.263 0.000 1.326 63 I HN 0.504 nan 8.210 nan 0.000 0.462 64 K N 4.088 124.486 120.400 -0.005 0.000 2.380 64 K HA 0.127 4.447 4.320 0.001 0.000 0.267 64 K C 0.009 176.713 176.600 0.173 0.000 0.990 64 K CA -0.293 56.031 56.287 0.062 0.000 0.946 64 K CB 0.328 32.873 32.500 0.075 0.000 0.937 64 K HN 0.408 nan 8.250 nan 0.000 0.491 65 N N 0.643 119.409 118.700 0.110 0.000 2.293 65 N HA 0.098 4.839 4.740 0.001 0.000 0.253 65 N C 0.457 176.035 175.510 0.113 0.000 1.248 65 N CA 0.950 54.068 53.050 0.112 0.000 0.845 65 N CB 0.399 38.917 38.487 0.051 0.000 1.073 65 N HN 0.705 nan 8.380 nan 0.000 0.464 66 G N -0.750 108.102 108.800 0.087 0.000 2.339 66 G HA2 0.167 4.128 3.960 0.001 0.000 0.302 66 G HA3 0.167 4.128 3.960 0.001 0.000 0.302 66 G C -1.691 173.108 174.900 -0.169 0.000 1.425 66 G CA -0.809 44.206 45.100 -0.141 0.000 0.899 66 G HN 0.321 nan 8.290 nan 0.000 0.619 67 V N 1.204 120.952 119.914 -0.277 0.000 2.333 67 V HA 0.420 4.541 4.120 0.001 0.000 0.274 67 V C -0.908 175.022 176.094 -0.273 0.000 1.028 67 V CA -0.514 61.700 62.300 -0.143 0.000 0.851 67 V CB 0.403 32.182 31.823 -0.072 0.000 1.000 67 V HN 0.530 nan 8.190 nan 0.000 0.456 68 Y N 3.135 123.452 120.300 0.028 0.000 2.454 68 Y HA 0.264 4.814 4.550 0.001 0.000 0.345 68 Y C 1.035 176.953 175.900 0.030 0.000 0.970 68 Y CA -0.468 57.651 58.100 0.032 0.000 1.204 68 Y CB 0.507 38.989 38.460 0.036 0.000 1.122 68 Y HN 0.614 nan 8.280 nan 0.000 0.514 69 N N 4.781 123.543 118.700 0.104 0.000 2.671 69 N HA 0.065 4.806 4.740 0.001 0.000 0.274 69 N C -1.022 174.540 175.510 0.086 0.000 1.188 69 N CA 0.086 53.182 53.050 0.077 0.000 1.065 69 N CB 0.154 38.666 38.487 0.042 0.000 1.415 69 N HN 0.753 nan 8.380 nan 0.000 0.511 70 E N 1.838 122.093 120.200 0.091 0.000 2.383 70 E HA 0.372 4.723 4.350 0.001 0.000 0.275 70 E C -1.018 175.604 176.600 0.036 0.000 0.918 70 E CA -0.833 55.608 56.400 0.069 0.000 0.764 70 E CB 2.182 31.935 29.700 0.088 0.000 1.252 70 E HN 0.353 nan 8.360 nan 0.000 0.449 71 R N 1.894 122.399 120.500 0.009 0.000 2.393 71 R HA 0.519 4.859 4.340 0.001 0.000 0.315 71 R C -0.759 175.535 176.300 -0.011 0.000 0.952 71 R CA -0.545 55.542 56.100 -0.021 0.000 0.842 71 R CB 1.081 31.331 30.300 -0.082 0.000 1.163 71 R HN 0.311 nan 8.270 nan 0.000 0.450 72 L N 1.798 123.014 121.223 -0.013 0.000 2.346 72 L HA 0.532 4.873 4.340 0.001 0.000 0.274 72 L C -0.207 176.635 176.870 -0.046 0.000 1.007 72 L CA -0.768 54.058 54.840 -0.024 0.000 0.818 72 L CB 2.480 44.525 42.059 -0.023 0.000 1.284 72 L HN 0.520 nan 8.230 nan 0.000 0.424 73 T N 3.725 118.248 114.554 -0.053 0.000 2.833 73 T HA 0.460 4.811 4.350 0.001 0.000 0.297 73 T C -0.148 174.487 174.700 -0.108 0.000 1.015 73 T CA -0.393 61.661 62.100 -0.077 0.000 0.963 73 T CB 0.817 69.661 68.868 -0.039 0.000 0.955 73 T HN 0.164 nan 8.240 nan 0.000 0.449 74 I N 4.695 125.159 120.570 -0.177 0.000 2.379 74 I HA 0.214 4.385 4.170 0.001 0.000 0.290 74 I C 1.611 177.633 176.117 -0.159 0.000 1.063 74 I CA -0.066 61.117 61.300 -0.194 0.000 1.351 74 I CB 0.460 38.237 38.000 -0.372 0.000 1.410 74 I HN 0.734 nan 8.210 nan 0.000 0.505 75 T N 2.524 117.011 114.554 -0.111 0.000 3.043 75 T HA 0.181 4.532 4.350 0.001 0.000 0.272 75 T C 0.794 175.445 174.700 -0.080 0.000 0.990 75 T CA -0.353 61.690 62.100 -0.095 0.000 0.897 75 T CB 0.357 69.178 68.868 -0.077 0.000 1.111 75 T HN 0.463 nan 8.240 nan 0.000 0.529 76 R N 2.167 122.623 120.500 -0.074 0.000 2.221 76 R HA 0.342 4.683 4.340 0.001 0.000 0.327 76 R C -0.697 175.579 176.300 -0.040 0.000 1.033 76 R CA -0.597 55.466 56.100 -0.062 0.000 0.887 76 R CB 0.350 30.605 30.300 -0.076 0.000 1.057 76 R HN 0.141 nan 8.270 nan 0.000 0.455 77 N N 2.653 121.329 118.700 -0.040 0.000 2.416 77 N HA -0.102 4.639 4.740 0.001 0.000 0.246 77 N C 0.183 175.687 175.510 -0.011 0.000 1.260 77 N CA 0.502 53.534 53.050 -0.030 0.000 0.897 77 N CB 0.250 38.720 38.487 -0.030 0.000 1.110 77 N HN 0.660 nan 8.380 nan 0.000 0.439 78 N N -0.398 118.289 118.700 -0.022 0.000 2.735 78 N HA -0.206 4.535 4.740 0.001 0.000 0.248 78 N C -1.211 174.248 175.510 -0.086 0.000 1.083 78 N CA 0.321 53.383 53.050 0.020 0.000 0.703 78 N CB -1.073 37.494 38.487 0.132 0.000 1.005 78 N HN 0.512 nan 8.380 nan 0.000 0.550 79 L N 1.400 122.472 121.223 -0.251 0.000 2.325 79 L HA 0.506 4.846 4.340 0.001 0.000 0.279 79 L C -0.319 176.136 176.870 -0.691 0.000 1.054 79 L CA -0.381 54.367 54.840 -0.154 0.000 0.804 79 L CB 1.019 43.137 42.059 0.097 0.000 1.200 79 L HN 0.196 nan 8.230 nan 0.000 0.436 80 H N 6.200 125.229 119.070 -0.069 0.000 2.934 80 H HA 0.424 4.981 4.556 0.001 0.000 0.340 80 H C -1.245 173.973 175.328 -0.184 0.000 1.008 80 H CA -0.594 55.290 56.048 -0.273 0.000 1.317 80 H CB 1.542 31.190 29.762 -0.191 0.000 1.670 80 H HN 0.509 nan 8.280 nan 0.000 0.516 81 L N 2.561 123.661 121.223 -0.204 0.000 2.317 81 L HA 0.486 4.827 4.340 0.001 0.000 0.281 81 L C 0.089 176.901 176.870 -0.097 0.000 1.024 81 L CA -0.603 54.185 54.840 -0.086 0.000 0.810 81 L CB 2.024 44.079 42.059 -0.005 0.000 1.240 81 L HN 0.329 nan 8.230 nan 0.000 0.427 82 K N 1.756 122.113 120.400 -0.072 0.000 2.545 82 K HA 0.556 4.877 4.320 0.001 0.000 0.252 82 K C -0.364 176.175 176.600 -0.102 0.000 0.948 82 K CA -0.439 55.806 56.287 -0.071 0.000 0.827 82 K CB 1.947 34.441 32.500 -0.011 0.000 1.128 82 K HN 0.757 nan 8.250 nan 0.000 0.429 83 G N 1.728 110.490 108.800 -0.063 0.000 2.476 83 G HA2 0.043 4.004 3.960 0.001 0.000 0.286 83 G HA3 0.043 4.004 3.960 0.001 0.000 0.286 83 G C 0.371 175.241 174.900 -0.050 0.000 1.177 83 G CA -0.346 44.723 45.100 -0.052 0.000 0.870 83 G HN 0.892 nan 8.290 nan 0.000 0.528 84 E N -0.663 119.514 120.200 -0.038 0.000 2.110 84 E HA -0.050 4.301 4.350 0.001 0.000 0.193 84 E C 0.879 177.475 176.600 -0.005 0.000 0.988 84 E CA 1.233 57.616 56.400 -0.029 0.000 0.804 84 E CB 0.087 29.781 29.700 -0.010 0.000 0.745 84 E HN 0.486 nan 8.360 nan 0.000 0.458 85 S N -2.034 113.672 115.700 0.009 0.000 2.543 85 S HA 0.285 4.756 4.470 0.001 0.000 0.274 85 S C 0.050 174.664 174.600 0.024 0.000 1.149 85 S CA -0.915 57.293 58.200 0.014 0.000 0.866 85 S CB 1.553 64.762 63.200 0.015 0.000 1.111 85 S HN 0.167 nan 8.310 nan 0.000 0.457 86 R N 1.659 122.173 120.500 0.023 0.000 2.096 86 R HA -0.090 4.251 4.340 0.001 0.000 0.235 86 R C 1.552 177.871 176.300 0.032 0.000 1.127 86 R CA 2.159 58.278 56.100 0.032 0.000 0.968 86 R CB -0.591 29.727 30.300 0.030 0.000 0.861 86 R HN 0.856 nan 8.270 nan 0.000 0.440 87 N N -1.506 117.209 118.700 0.024 0.000 2.216 87 N HA -0.084 4.656 4.740 0.001 0.000 0.183 87 N C 1.555 177.080 175.510 0.026 0.000 1.017 87 N CA 0.949 54.011 53.050 0.020 0.000 0.861 87 N CB -0.015 38.479 38.487 0.012 0.000 0.986 87 N HN 0.286 nan 8.380 nan 0.000 0.428 88 G N -0.275 108.545 108.800 0.032 0.000 2.762 88 G HA2 0.307 4.268 3.960 0.001 0.000 0.209 88 G HA3 0.307 4.268 3.960 0.001 0.000 0.209 88 G C 0.120 175.062 174.900 0.070 0.000 1.134 88 G CA -0.111 45.012 45.100 0.039 0.000 0.781 88 G HN 0.270 nan 8.290 nan 0.000 0.528 89 A N 0.850 123.719 122.820 0.083 0.000 2.294 89 A HA 0.671 4.992 4.320 0.001 0.000 0.316 89 A C -0.895 176.773 177.584 0.140 0.000 1.359 89 A CA -0.273 51.845 52.037 0.135 0.000 0.956 89 A CB 0.820 19.871 19.000 0.084 0.000 1.155 89 A HN 0.191 nan 8.150 nan 0.000 0.544 90 V N 4.133 124.169 119.914 0.202 0.000 2.656 90 V HA 0.455 4.576 4.120 0.001 0.000 0.307 90 V C -0.399 175.831 176.094 0.227 0.000 1.051 90 V CA -0.341 62.057 62.300 0.163 0.000 0.893 90 V CB 1.845 33.729 31.823 0.102 0.000 0.999 90 V HN 0.738 nan 8.190 nan 0.000 0.426 91 I N 3.749 124.416 120.570 0.162 0.000 2.382 91 I HA 0.826 4.997 4.170 0.001 0.000 0.286 91 I C 0.067 176.251 176.117 0.111 0.000 1.002 91 I CA -0.420 60.973 61.300 0.156 0.000 1.135 91 I CB 1.658 39.729 38.000 0.118 0.000 1.288 91 I HN 0.728 nan 8.210 nan 0.000 0.448 92 A N 5.144 128.025 122.820 0.102 0.000 2.515 92 A HA 0.992 5.313 4.320 0.001 0.000 0.298 92 A C -1.197 176.421 177.584 0.057 0.000 1.059 92 A CA -0.521 51.559 52.037 0.072 0.000 0.698 92 A CB 2.012 21.049 19.000 0.063 0.000 1.289 92 A HN 0.853 nan 8.150 nan 0.000 0.404 93 A N 0.223 123.070 122.820 0.045 0.000 2.589 93 A HA 0.841 5.162 4.320 0.001 0.000 0.296 93 A C -0.525 177.082 177.584 0.039 0.000 1.062 93 A CA 0.110 52.163 52.037 0.025 0.000 0.686 93 A CB 1.127 20.119 19.000 -0.014 0.000 1.282 93 A HN 2.464 nan 8.150 nan 0.000 0.404 94 A N 1.471 124.320 122.820 0.049 0.000 2.280 94 A HA 0.758 5.079 4.320 0.001 0.000 0.320 94 A C -0.208 177.414 177.584 0.063 0.000 1.366 94 A CA -0.163 51.939 52.037 0.108 0.000 0.938 94 A CB -0.062 19.021 19.000 0.138 0.000 1.157 94 A HN 1.106 nan 8.150 nan 0.000 0.536 95 T N 1.376 115.946 114.554 0.028 0.000 3.172 95 T HA 0.631 4.982 4.350 0.001 0.000 0.320 95 T C -0.289 174.305 174.700 -0.177 0.000 1.085 95 T CA -0.038 61.989 62.100 -0.123 0.000 1.052 95 T CB 1.543 70.200 68.868 -0.352 0.000 1.107 95 T HN 1.152 nan 8.240 nan 0.000 0.458 96 A N 1.621 124.247 122.820 -0.324 0.000 2.311 96 A HA 0.914 5.235 4.320 0.001 0.000 0.334 96 A C 1.492 178.955 177.584 -0.202 0.000 1.139 96 A CA -0.260 51.457 52.037 -0.534 0.000 0.830 96 A CB 0.620 18.846 19.000 -1.289 0.000 1.234 96 A HN 1.063 nan 8.150 nan 0.000 0.483 97 A N 0.727 123.456 122.820 -0.152 0.000 1.978 97 A HA 0.059 4.380 4.320 0.001 0.000 0.220 97 A C 1.920 179.512 177.584 0.014 0.000 1.170 97 A CA 2.290 54.319 52.037 -0.013 0.000 0.636 97 A CB -0.941 18.036 19.000 -0.038 0.000 0.810 97 A HN 1.510 nan 8.150 nan 0.000 0.448 98 G N -1.375 107.385 108.800 -0.066 0.000 2.813 98 G HA2 0.221 4.181 3.960 0.001 0.000 0.209 98 G HA3 0.221 4.181 3.960 0.001 0.000 0.209 98 G C 0.609 175.519 174.900 0.017 0.000 1.150 98 G CA 0.654 45.738 45.100 -0.027 0.000 0.785 98 G HN 0.378 nan 8.290 nan 0.000 0.535 99 T N 1.683 116.264 114.554 0.046 0.000 2.902 99 T HA 0.294 4.645 4.350 0.001 0.000 0.301 99 T C 0.296 175.140 174.700 0.241 0.000 1.012 99 T CA 0.133 62.328 62.100 0.158 0.000 1.151 99 T CB 1.080 70.064 68.868 0.194 0.000 0.946 99 T HN -0.027 nan 8.240 nan 0.000 0.542 100 L N 3.723 125.033 121.223 0.145 0.000 2.312 100 L HA 0.413 4.754 4.340 0.001 0.000 0.281 100 L C 0.929 177.803 176.870 0.007 0.000 1.070 100 L CA -0.841 54.020 54.840 0.035 0.000 0.805 100 L CB 0.859 42.927 42.059 0.015 0.000 1.174 100 L HN 0.552 nan 8.230 nan 0.000 0.434 101 K N 1.056 121.323 120.400 -0.223 0.000 2.386 101 K HA 0.234 4.555 4.320 0.001 0.000 0.249 101 K C 1.149 177.687 176.600 -0.103 0.000 1.055 101 K CA -0.586 55.541 56.287 -0.266 0.000 0.930 101 K CB 0.469 32.616 32.500 -0.590 0.000 1.230 101 K HN 0.489 nan 8.250 nan 0.000 0.507 102 S N 1.638 117.291 115.700 -0.078 0.000 2.368 102 S HA -0.160 4.311 4.470 0.001 0.000 0.225 102 S C 1.281 175.850 174.600 -0.051 0.000 1.030 102 S CA 1.951 60.131 58.200 -0.034 0.000 0.999 102 S CB -0.464 62.725 63.200 -0.018 0.000 0.844 102 S HN 0.746 nan 8.310 nan 0.000 0.459 103 D N 0.478 120.827 120.400 -0.086 0.000 2.378 103 D HA 0.154 4.795 4.640 0.001 0.000 0.227 103 D C 1.263 177.521 176.300 -0.071 0.000 1.012 103 D CA 0.830 54.785 54.000 -0.075 0.000 0.905 103 D CB -0.802 39.945 40.800 -0.089 0.000 0.895 103 D HN 0.450 nan 8.370 nan 0.000 0.532 104 G N -0.216 108.539 108.800 -0.075 0.000 2.176 104 G HA2 -0.290 3.671 3.960 0.001 0.000 0.253 104 G HA3 -0.290 3.671 3.960 0.001 0.000 0.253 104 G C 0.445 175.301 174.900 -0.073 0.000 0.979 104 G CA 0.487 45.553 45.100 -0.057 0.000 0.641 104 G HN 0.845 nan 8.290 nan 0.000 0.530 105 S N -0.396 115.235 115.700 -0.116 0.000 2.669 105 S HA 0.707 5.178 4.470 0.001 0.000 0.270 105 S C 0.175 174.683 174.600 -0.153 0.000 1.225 105 S CA -0.362 57.766 58.200 -0.120 0.000 0.991 105 S CB 1.708 64.828 63.200 -0.134 0.000 0.987 105 S HN 0.443 nan 8.310 nan 0.000 0.552 106 K N 0.067 120.406 120.400 -0.100 0.000 2.185 106 K HA 0.171 4.492 4.320 0.001 0.000 0.271 106 K C 0.090 176.646 176.600 -0.073 0.000 1.013 106 K CA -0.364 55.891 56.287 -0.054 0.000 0.943 106 K CB 0.570 33.073 32.500 0.005 0.000 0.998 106 K HN 0.760 nan 8.250 nan 0.000 0.468 107 W N 1.605 122.901 121.300 -0.006 0.000 2.363 107 W HA -0.099 4.562 4.660 0.002 0.000 0.296 107 W C 1.094 177.622 176.519 0.015 0.000 1.212 107 W CA 1.684 59.034 57.345 0.007 0.000 1.260 107 W CB -0.073 29.388 29.460 0.002 0.000 1.131 107 W HN 0.955 nan 8.180 nan 0.000 0.530 108 G N -0.724 108.210 108.800 0.223 0.000 2.756 108 G HA2 -0.263 3.697 3.960 0.001 0.000 0.678 108 G HA3 -0.263 3.697 3.960 0.001 0.000 0.678 108 G C 0.384 175.361 174.900 0.128 0.000 1.349 108 G CA -0.321 44.863 45.100 0.141 0.000 0.847 108 G HN 0.008 nan 8.290 nan 0.000 0.548 109 T N 0.991 115.591 114.554 0.078 0.000 2.643 109 T HA 0.071 4.422 4.350 0.001 0.000 0.264 109 T C 2.969 177.728 174.700 0.097 0.000 1.045 109 T CA 3.241 65.362 62.100 0.036 0.000 1.155 109 T CB -0.680 68.160 68.868 -0.046 0.000 0.863 109 T HN 1.696 nan 8.240 nan 0.000 0.420 110 A N 1.360 124.270 122.820 0.151 0.000 1.908 110 A HA 0.057 4.378 4.320 0.001 0.000 0.218 110 A C 2.579 180.297 177.584 0.223 0.000 1.181 110 A CA 1.924 54.037 52.037 0.128 0.000 0.627 110 A CB -1.346 17.791 19.000 0.228 0.000 0.818 110 A HN 0.539 nan 8.150 nan 0.000 0.445 111 G N -0.450 108.503 108.800 0.255 0.000 2.509 111 G HA2 -0.044 3.916 3.960 0.001 0.000 0.218 111 G HA3 -0.044 3.916 3.960 0.001 0.000 0.218 111 G C 1.661 176.668 174.900 0.179 0.000 1.124 111 G CA 1.365 46.675 45.100 0.350 0.000 0.776 111 G HN 0.861 nan 8.290 nan 0.000 0.547 112 S N -0.533 115.217 115.700 0.083 0.000 2.562 112 S HA 0.202 4.673 4.470 0.001 0.000 0.221 112 S C 1.215 175.760 174.600 -0.091 0.000 0.975 112 S CA 0.314 58.460 58.200 -0.091 0.000 0.918 112 S CB -0.014 63.158 63.200 -0.046 0.000 0.772 112 S HN 0.109 nan 8.310 nan 0.000 0.531 113 S N 1.555 117.264 115.700 0.014 0.000 2.537 113 S HA 0.169 4.640 4.470 0.001 0.000 0.286 113 S C 1.190 175.789 174.600 -0.002 0.000 1.299 113 S CA -0.057 58.183 58.200 0.066 0.000 1.067 113 S CB 0.408 63.729 63.200 0.201 0.000 0.864 113 S HN 0.526 nan 8.310 nan 0.000 0.494 114 T N 5.355 119.919 114.554 0.016 0.000 2.737 114 T HA 0.119 4.470 4.350 0.001 0.000 0.265 114 T C 0.576 175.283 174.700 0.012 0.000 1.038 114 T CA 1.018 63.117 62.100 -0.001 0.000 1.144 114 T CB -0.064 68.822 68.868 0.030 0.000 0.866 114 T HN 0.573 nan 8.240 nan 0.000 0.434 115 I N 1.142 121.736 120.570 0.041 0.000 2.465 115 I HA 0.307 4.478 4.170 0.001 0.000 0.291 115 I C -0.807 175.324 176.117 0.023 0.000 1.014 115 I CA -0.567 60.745 61.300 0.020 0.000 1.093 115 I CB 2.414 40.435 38.000 0.036 0.000 1.267 115 I HN -0.062 nan 8.210 nan 0.000 0.431 116 T N 6.428 120.956 114.554 -0.042 0.000 2.809 116 T HA 0.484 4.835 4.350 0.001 0.000 0.284 116 T C -0.213 174.354 174.700 -0.222 0.000 0.992 116 T CA -0.396 61.650 62.100 -0.091 0.000 0.957 116 T CB 1.170 70.008 68.868 -0.050 0.000 0.942 116 T HN 0.165 nan 8.240 nan 0.000 0.439 117 I N 3.278 123.681 120.570 -0.278 0.000 2.291 117 I HA 0.294 4.465 4.170 0.001 0.000 0.290 117 I C 0.627 176.561 176.117 -0.305 0.000 1.050 117 I CA -0.242 60.855 61.300 -0.337 0.000 1.245 117 I CB 0.659 38.495 38.000 -0.273 0.000 1.405 117 I HN 0.579 nan 8.210 nan 0.000 0.478 118 S N 4.754 120.298 115.700 -0.259 0.000 2.661 118 S HA 0.625 5.096 4.470 0.001 0.000 0.245 118 S C 0.326 174.829 174.600 -0.162 0.000 1.117 118 S CA -0.396 57.676 58.200 -0.214 0.000 1.091 118 S CB 0.697 63.786 63.200 -0.186 0.000 0.887 118 S HN 0.764 nan 8.310 nan 0.000 0.491 119 A N 1.336 124.061 122.820 -0.159 0.000 2.566 119 A HA 0.732 5.053 4.320 0.001 0.000 0.292 119 A C -0.946 176.576 177.584 -0.102 0.000 1.112 119 A CA -0.905 51.063 52.037 -0.114 0.000 0.707 119 A CB 1.274 20.218 19.000 -0.093 0.000 1.302 119 A HN 0.256 nan 8.150 nan 0.000 0.409 120 K N 0.801 121.146 120.400 -0.093 0.000 2.098 120 K HA 0.410 4.731 4.320 0.001 0.000 0.257 120 K C -0.916 175.632 176.600 -0.086 0.000 0.999 120 K CA -0.488 55.729 56.287 -0.115 0.000 0.924 120 K CB 0.430 32.855 32.500 -0.125 0.000 1.028 120 K HN 0.656 nan 8.250 nan 0.000 0.466 121 D N 0.951 121.272 120.400 -0.132 0.000 2.723 121 D HA -0.225 4.416 4.640 0.001 0.000 0.236 121 D C -0.580 175.685 176.300 -0.057 0.000 1.138 121 D CA 0.922 54.888 54.000 -0.058 0.000 0.676 121 D CB -1.128 39.679 40.800 0.012 0.000 1.069 121 D HN 0.333 nan 8.370 nan 0.000 0.430 122 F N 1.636 121.450 119.950 -0.228 0.000 2.389 122 F HA 0.383 4.911 4.527 0.001 0.000 0.337 122 F C 0.527 176.159 175.800 -0.281 0.000 1.112 122 F CA -0.190 57.612 58.000 -0.330 0.000 1.192 122 F CB 1.133 39.976 39.000 -0.263 0.000 1.185 122 F HN -0.034 nan 8.300 nan 0.000 0.552 123 S N 4.211 119.080 115.700 -1.384 0.000 2.536 123 S HA 0.875 5.346 4.470 0.001 0.000 0.271 123 S C -1.389 172.470 174.600 -1.235 0.000 1.134 123 S CA -0.471 57.143 58.200 -0.976 0.000 0.897 123 S CB 1.234 64.317 63.200 -0.194 0.000 1.094 123 S HN 1.221 nan 8.310 nan 0.000 0.473 124 A N 2.129 124.422 122.820 -0.879 0.000 2.371 124 A HA 0.850 5.171 4.320 0.001 0.000 0.311 124 A C -0.731 176.696 177.584 -0.262 0.000 1.068 124 A CA -0.659 51.142 52.037 -0.393 0.000 0.744 124 A CB 1.881 20.917 19.000 0.060 0.000 1.239 124 A HN 0.935 nan 8.150 nan 0.000 0.435 125 Q N 1.118 120.819 119.800 -0.164 0.000 2.359 125 Q HA 0.539 4.880 4.340 0.001 0.000 0.274 125 Q C -0.707 175.261 176.000 -0.052 0.000 1.074 125 Q CA -0.293 55.428 55.803 -0.136 0.000 0.810 125 Q CB 1.754 30.388 28.738 -0.175 0.000 1.342 125 Q HN 1.113 nan 8.270 nan 0.000 0.427 126 S N 1.156 116.840 115.700 -0.026 0.000 3.628 126 S HA -0.202 4.269 4.470 0.001 0.000 0.373 126 S C -0.658 173.953 174.600 0.018 0.000 0.968 126 S CA 1.325 59.524 58.200 -0.001 0.000 1.215 126 S CB -2.007 61.186 63.200 -0.012 0.000 0.912 126 S HN 0.561 nan 8.310 nan 0.000 0.495 127 L N -3.843 117.407 121.223 0.045 0.000 2.600 127 L HA 0.977 5.318 4.340 0.001 0.000 0.257 127 L C -0.373 176.550 176.870 0.088 0.000 1.048 127 L CA -0.749 54.130 54.840 0.065 0.000 0.869 127 L CB 1.427 43.525 42.059 0.064 0.000 1.482 127 L HN -0.054 nan 8.230 nan 0.000 0.408 128 T N 1.485 116.092 114.554 0.089 0.000 2.829 128 T HA 0.783 5.134 4.350 0.001 0.000 0.280 128 T C -0.510 174.248 174.700 0.097 0.000 0.999 128 T CA -0.071 62.079 62.100 0.083 0.000 0.983 128 T CB 1.163 70.066 68.868 0.058 0.000 0.968 128 T HN 0.540 nan 8.240 nan 0.000 0.446 129 I N 3.517 124.142 120.570 0.092 0.000 2.389 129 I HA 0.481 4.652 4.170 0.001 0.000 0.288 129 I C 0.093 176.246 176.117 0.060 0.000 0.999 129 I CA -0.781 60.574 61.300 0.091 0.000 1.129 129 I CB 1.339 39.406 38.000 0.111 0.000 1.288 129 I HN 0.328 nan 8.210 nan 0.000 0.444 130 R N 3.999 124.533 120.500 0.057 0.000 2.740 130 R HA 0.427 4.768 4.340 0.001 0.000 0.282 130 R C -0.731 175.602 176.300 0.055 0.000 0.969 130 R CA -1.011 55.113 56.100 0.040 0.000 0.918 130 R CB 2.135 32.456 30.300 0.034 0.000 1.175 130 R HN 0.448 nan 8.270 nan 0.000 0.464 131 N N 1.717 120.455 118.700 0.064 0.000 2.469 131 N HA 0.070 4.811 4.740 0.001 0.000 0.253 131 N C -0.784 174.810 175.510 0.140 0.000 0.970 131 N CA -0.182 52.927 53.050 0.098 0.000 0.940 131 N CB 1.270 39.827 38.487 0.117 0.000 1.128 131 N HN 0.496 nan 8.380 nan 0.000 0.503 132 D N 2.295 122.776 120.400 0.135 0.000 2.323 132 D HA -0.022 4.619 4.640 0.001 0.000 0.239 132 D C 0.063 176.485 176.300 0.203 0.000 1.129 132 D CA -0.011 54.076 54.000 0.144 0.000 0.865 132 D CB -0.459 40.397 40.800 0.094 0.000 0.913 132 D HN 0.445 nan 8.370 nan 0.000 0.517 133 F N 2.167 122.189 119.950 0.120 0.000 2.590 133 F HA -0.019 4.509 4.527 0.001 0.000 0.389 133 F C 0.704 176.606 175.800 0.169 0.000 1.049 133 F CA -0.671 57.403 58.000 0.123 0.000 1.199 133 F CB 0.443 39.520 39.000 0.128 0.000 1.058 133 F HN -0.243 nan 8.300 nan 0.000 0.556 134 D N 7.083 127.159 120.400 -0.539 0.000 2.508 134 D HA -0.063 4.578 4.640 0.001 0.000 0.224 134 D C 1.067 176.807 176.300 -0.935 0.000 1.171 134 D CA 0.035 53.738 54.000 -0.496 0.000 1.006 134 D CB -0.481 40.141 40.800 -0.297 0.000 1.073 134 D HN 0.594 nan 8.370 nan 0.000 0.513 135 F N 4.495 123.821 119.950 -1.041 0.000 2.095 135 F HA -0.051 4.477 4.527 0.002 0.000 0.298 135 F C -1.116 174.300 175.800 -0.640 0.000 1.104 135 F CA 0.971 58.442 58.000 -0.881 0.000 1.232 135 F CB -0.763 37.810 39.000 -0.711 0.000 0.987 135 F HN 0.290 nan 8.300 nan 0.000 0.475 136 P HA -0.152 nan 4.420 nan 0.000 0.216 136 P C 1.522 178.589 177.300 -0.389 0.000 1.153 136 P CA 2.407 65.243 63.100 -0.440 0.000 0.848 136 P CB -0.311 31.249 31.700 -0.232 0.000 0.787 137 A N -0.592 122.018 122.820 -0.351 0.000 1.969 137 A HA -0.229 4.092 4.320 0.001 0.000 0.218 137 A C 2.237 179.651 177.584 -0.285 0.000 1.169 137 A CA 2.079 53.961 52.037 -0.258 0.000 0.635 137 A CB -1.727 17.150 19.000 -0.205 0.000 0.810 137 A HN 0.181 nan 8.150 nan 0.000 0.445 138 N N -0.722 117.731 118.700 -0.412 0.000 2.142 138 N HA -0.161 4.580 4.740 0.001 0.000 0.186 138 N C 1.861 177.181 175.510 -0.318 0.000 1.023 138 N CA 1.489 54.348 53.050 -0.319 0.000 0.852 138 N CB -0.157 38.141 38.487 -0.316 0.000 0.998 138 N HN 0.338 nan 8.380 nan 0.000 0.424 139 Q N -0.106 119.390 119.800 -0.507 0.000 2.170 139 Q HA 0.019 4.360 4.340 0.001 0.000 0.203 139 Q C 1.822 177.674 176.000 -0.246 0.000 0.976 139 Q CA 1.262 56.809 55.803 -0.426 0.000 0.858 139 Q CB -0.479 27.900 28.738 -0.598 0.000 0.907 139 Q HN 0.537 nan 8.270 nan 0.000 0.433 140 A N 0.781 123.466 122.820 -0.225 0.000 2.167 140 A HA -0.047 4.274 4.320 0.001 0.000 0.214 140 A C 0.856 178.376 177.584 -0.107 0.000 1.151 140 A CA 0.244 52.196 52.037 -0.142 0.000 0.735 140 A CB -0.060 18.865 19.000 -0.124 0.000 0.802 140 A HN 0.120 nan 8.150 nan 0.000 0.467 141 K N 1.012 121.344 120.400 -0.113 0.000 2.319 141 K HA 0.286 4.607 4.320 0.001 0.000 0.265 141 K C 0.045 176.609 176.600 -0.060 0.000 1.000 141 K CA -0.205 56.036 56.287 -0.076 0.000 0.943 141 K CB 0.468 32.928 32.500 -0.067 0.000 0.950 141 K HN 0.233 nan 8.250 nan 0.000 0.485 142 S N 1.741 117.416 115.700 -0.042 0.000 2.572 142 S HA -0.028 4.443 4.470 0.001 0.000 0.279 142 S C 0.527 175.110 174.600 -0.029 0.000 1.341 142 S CA -0.569 57.612 58.200 -0.032 0.000 1.043 142 S CB 0.606 63.792 63.200 -0.024 0.000 0.887 142 S HN 0.525 nan 8.310 nan 0.000 0.516 143 D N 1.622 122.007 120.400 -0.025 0.000 2.264 143 D HA -0.069 4.572 4.640 0.001 0.000 0.208 143 D C 1.895 178.187 176.300 -0.012 0.000 0.966 143 D CA 1.171 55.160 54.000 -0.019 0.000 0.864 143 D CB -0.216 40.574 40.800 -0.016 0.000 0.933 143 D HN 0.589 nan 8.370 nan 0.000 0.499 144 S N -0.481 115.212 115.700 -0.011 0.000 2.558 144 S HA -0.065 4.406 4.470 0.001 0.000 0.217 144 S C 0.715 175.311 174.600 -0.006 0.000 0.975 144 S CA -0.368 57.828 58.200 -0.007 0.000 0.912 144 S CB 0.202 63.398 63.200 -0.007 0.000 0.776 144 S HN -0.047 nan 8.310 nan 0.000 0.526 145 D N 3.226 123.620 120.400 -0.009 0.000 2.363 145 D HA 0.106 4.746 4.640 0.001 0.000 0.263 145 D C 1.312 177.611 176.300 -0.001 0.000 1.258 145 D CA 0.422 54.418 54.000 -0.007 0.000 0.907 145 D CB 1.208 42.001 40.800 -0.013 0.000 1.107 145 D HN 0.350 nan 8.370 nan 0.000 0.495 146 S N 1.824 117.526 115.700 0.003 0.000 2.469 146 S HA -0.186 4.285 4.470 0.001 0.000 0.238 146 S C 1.634 176.243 174.600 0.015 0.000 0.998 146 S CA 0.998 59.203 58.200 0.008 0.000 0.957 146 S CB -0.261 62.944 63.200 0.008 0.000 0.764 146 S HN 0.396 nan 8.310 nan 0.000 0.514 147 S N 0.174 115.884 115.700 0.017 0.000 2.593 147 S HA 0.212 4.683 4.470 0.001 0.000 0.217 147 S C 0.406 175.029 174.600 0.038 0.000 0.966 147 S CA -0.513 57.706 58.200 0.031 0.000 0.914 147 S CB -0.435 62.784 63.200 0.031 0.000 0.776 147 S HN 0.567 nan 8.310 nan 0.000 0.523 148 K N 1.761 122.174 120.400 0.021 0.000 2.349 148 K HA 0.334 4.654 4.320 0.001 0.000 0.289 148 K C -0.782 175.839 176.600 0.036 0.000 1.064 148 K CA -0.433 55.864 56.287 0.018 0.000 0.947 148 K CB 0.258 32.751 32.500 -0.011 0.000 1.007 148 K HN 0.335 nan 8.250 nan 0.000 0.478 149 I N 5.332 125.947 120.570 0.075 0.000 2.395 149 I HA 0.045 4.216 4.170 0.001 0.000 0.289 149 I C 1.076 177.226 176.117 0.054 0.000 1.023 149 I CA -0.198 61.144 61.300 0.069 0.000 1.350 149 I CB 1.472 39.526 38.000 0.090 0.000 1.409 149 I HN 0.721 nan 8.210 nan 0.000 0.507 150 K N 2.671 123.089 120.400 0.029 0.000 2.099 150 K HA 0.007 4.328 4.320 0.001 0.000 0.203 150 K C -0.083 176.535 176.600 0.029 0.000 1.047 150 K CA 0.659 56.963 56.287 0.028 0.000 0.963 150 K CB 0.188 32.698 32.500 0.017 0.000 0.759 150 K HN 0.544 nan 8.250 nan 0.000 0.451 151 D N 1.768 122.169 120.400 0.001 0.000 2.498 151 D HA -0.014 4.627 4.640 0.001 0.000 0.229 151 D C 0.428 176.691 176.300 -0.062 0.000 1.188 151 D CA 0.389 54.375 54.000 -0.024 0.000 1.028 151 D CB 0.887 41.669 40.800 -0.030 0.000 1.087 151 D HN 0.256 nan 8.370 nan 0.000 0.510 152 T N -1.719 112.845 114.554 0.017 0.000 3.129 152 T HA -0.085 4.266 4.350 0.001 0.000 0.251 152 T C 0.897 175.632 174.700 0.058 0.000 1.117 152 T CA -0.516 61.646 62.100 0.104 0.000 1.034 152 T CB 0.015 69.163 68.868 0.465 0.000 0.968 152 T HN 0.211 nan 8.240 nan 0.000 0.526 153 Q N 1.705 121.469 119.800 -0.060 0.000 2.311 153 Q HA 0.491 4.832 4.340 0.001 0.000 0.272 153 Q C -0.722 175.225 176.000 -0.089 0.000 1.012 153 Q CA -0.251 55.495 55.803 -0.096 0.000 0.891 153 Q CB 0.657 29.268 28.738 -0.212 0.000 1.201 153 Q HN 0.338 nan 8.270 nan 0.000 0.391 154 A N 3.713 126.537 122.820 0.005 0.000 2.651 154 A HA 0.454 4.775 4.320 0.001 0.000 0.290 154 A C -0.650 176.988 177.584 0.091 0.000 1.185 154 A CA -0.769 51.289 52.037 0.035 0.000 0.746 154 A CB 0.923 20.019 19.000 0.160 0.000 1.213 154 A HN 0.498 nan 8.150 nan 0.000 0.429 155 V N 2.196 122.161 119.914 0.084 0.000 2.555 155 V HA 0.339 4.460 4.120 0.001 0.000 0.286 155 V C 1.459 177.623 176.094 0.115 0.000 1.044 155 V CA 0.793 63.178 62.300 0.141 0.000 1.026 155 V CB 0.932 32.866 31.823 0.185 0.000 0.981 155 V HN 1.018 nan 8.190 nan 0.000 0.480 156 A N 4.932 127.822 122.820 0.116 0.000 1.887 156 A HA 0.316 4.637 4.320 0.001 0.000 0.212 156 A C 0.556 178.199 177.584 0.098 0.000 1.198 156 A CA 0.782 52.872 52.037 0.087 0.000 0.628 156 A CB 0.026 19.064 19.000 0.063 0.000 0.847 156 A HN 0.611 nan 8.150 nan 0.000 0.449 157 L N -1.261 120.031 121.223 0.115 0.000 2.385 157 L HA 0.617 4.958 4.340 0.001 0.000 0.273 157 L C -1.688 175.308 176.870 0.211 0.000 0.990 157 L CA -0.808 54.103 54.840 0.117 0.000 0.821 157 L CB 2.000 44.074 42.059 0.025 0.000 1.279 157 L HN 0.278 nan 8.230 nan 0.000 0.412 158 Y N 5.479 125.799 120.300 0.033 0.000 2.332 158 Y HA 0.616 5.167 4.550 0.001 0.000 0.326 158 Y C -1.349 174.513 175.900 -0.063 0.000 0.978 158 Y CA -1.567 56.526 58.100 -0.012 0.000 1.205 158 Y CB 1.510 39.968 38.460 -0.004 0.000 1.131 158 Y HN 0.324 nan 8.280 nan 0.000 0.462 159 V N 6.989 126.937 119.914 0.056 0.000 2.348 159 V HA 0.300 4.421 4.120 0.001 0.000 0.270 159 V C 0.644 176.506 176.094 -0.388 0.000 1.037 159 V CA -0.315 61.910 62.300 -0.125 0.000 0.872 159 V CB 0.591 32.474 31.823 0.102 0.000 1.002 159 V HN 0.877 nan 8.190 nan 0.000 0.464 160 T N 1.961 116.114 114.554 -0.668 0.000 2.771 160 T HA 0.262 4.613 4.350 0.001 0.000 0.290 160 T C 0.965 175.491 174.700 -0.290 0.000 1.005 160 T CA -0.422 61.276 62.100 -0.669 0.000 0.944 160 T CB 0.725 69.185 68.868 -0.681 0.000 1.147 160 T HN 0.543 nan 8.240 nan 0.000 0.534 161 K N 0.026 120.303 120.400 -0.204 0.000 2.439 161 K HA 0.062 4.382 4.320 0.001 0.000 0.197 161 K C 1.871 178.398 176.600 -0.122 0.000 1.041 161 K CA 0.519 56.735 56.287 -0.120 0.000 0.970 161 K CB -0.008 32.445 32.500 -0.078 0.000 0.773 161 K HN 0.405 nan 8.250 nan 0.000 0.479 162 S N 0.198 115.805 115.700 -0.154 0.000 2.556 162 S HA 0.049 4.520 4.470 0.001 0.000 0.216 162 S C 1.131 175.643 174.600 -0.148 0.000 0.970 162 S CA 0.006 58.123 58.200 -0.137 0.000 0.912 162 S CB 0.915 64.034 63.200 -0.135 0.000 0.790 162 S HN 0.424 nan 8.310 nan 0.000 0.504 163 G N 1.308 110.010 108.800 -0.162 0.000 3.959 163 G HA2 0.192 4.152 3.960 0.001 0.000 0.298 163 G HA3 0.192 4.152 3.960 0.001 0.000 0.298 163 G C -0.417 174.394 174.900 -0.147 0.000 1.211 163 G CA -0.420 44.590 45.100 -0.150 0.000 1.001 163 G HN 0.207 nan 8.290 nan 0.000 0.561 164 D N 1.170 121.465 120.400 -0.174 0.000 2.506 164 D HA 0.001 4.642 4.640 0.001 0.000 0.234 164 D C 1.029 177.076 176.300 -0.423 0.000 1.143 164 D CA 0.454 54.305 54.000 -0.249 0.000 0.871 164 D CB 0.294 40.958 40.800 -0.227 0.000 1.190 164 D HN 0.358 nan 8.370 nan 0.000 0.459 165 R N 0.244 120.300 120.500 -0.740 0.000 3.261 165 R HA -0.135 4.206 4.340 0.001 0.000 0.257 165 R C -0.873 175.001 176.300 -0.710 0.000 1.014 165 R CA 0.566 55.714 56.100 -1.587 0.000 0.681 165 R CB -2.199 27.086 30.300 -1.692 0.000 1.155 165 R HN 0.379 nan 8.270 nan 0.000 0.424 166 A N 1.411 124.082 122.820 -0.248 0.000 2.274 166 A HA 0.523 4.843 4.320 0.001 0.000 0.309 166 A C -0.866 176.857 177.584 0.233 0.000 1.226 166 A CA -0.363 51.709 52.037 0.059 0.000 0.853 166 A CB 0.586 19.725 19.000 0.231 0.000 1.146 166 A HN 0.332 nan 8.150 nan 0.000 0.518 167 Y N 2.536 122.715 120.300 -0.201 0.000 2.350 167 Y HA 0.663 5.214 4.550 0.001 0.000 0.338 167 Y C -1.849 173.623 175.900 -0.713 0.000 0.961 167 Y CA -2.096 55.895 58.100 -0.180 0.000 1.100 167 Y CB 1.202 39.713 38.460 0.086 0.000 1.179 167 Y HN 0.525 nan 8.280 nan 0.000 0.454 168 F N 5.616 125.447 119.950 -0.199 0.000 2.500 168 F HA 0.441 4.969 4.527 0.001 0.000 0.349 168 F C -0.237 175.356 175.800 -0.346 0.000 1.127 168 F CA -0.791 57.017 58.000 -0.320 0.000 0.998 168 F CB 1.641 40.480 39.000 -0.268 0.000 1.237 168 F HN 0.298 nan 8.300 nan 0.000 0.439 169 K N 2.193 122.390 120.400 -0.339 0.000 2.292 169 K HA 0.340 4.661 4.320 0.001 0.000 0.257 169 K C -0.357 176.183 176.600 -0.100 0.000 0.940 169 K CA -0.451 55.678 56.287 -0.264 0.000 0.811 169 K CB 1.137 33.369 32.500 -0.445 0.000 1.120 169 K HN 0.587 nan 8.250 nan 0.000 0.428 170 D N 1.764 122.151 120.400 -0.023 0.000 2.708 170 D HA -0.154 4.487 4.640 0.001 0.000 0.236 170 D C -1.480 174.846 176.300 0.044 0.000 1.146 170 D CA 0.668 54.676 54.000 0.013 0.000 0.662 170 D CB -0.643 40.152 40.800 -0.008 0.000 1.059 170 D HN 0.136 nan 8.370 nan 0.000 0.428 171 V N 0.469 120.442 119.914 0.097 0.000 2.581 171 V HA 0.631 4.752 4.120 0.001 0.000 0.303 171 V C 0.385 176.560 176.094 0.135 0.000 1.041 171 V CA -0.293 62.093 62.300 0.145 0.000 0.907 171 V CB 1.942 33.924 31.823 0.265 0.000 0.994 171 V HN 0.262 nan 8.190 nan 0.000 0.442 172 S N 4.970 120.732 115.700 0.103 0.000 2.454 172 S HA 0.728 5.199 4.470 0.001 0.000 0.306 172 S C -1.000 173.636 174.600 0.060 0.000 1.100 172 S CA -0.598 57.642 58.200 0.067 0.000 1.087 172 S CB 0.519 63.740 63.200 0.035 0.000 1.019 172 S HN 0.538 nan 8.310 nan 0.000 0.480 173 L N 4.975 126.219 121.223 0.035 0.000 2.305 173 L HA 0.660 5.001 4.340 0.001 0.000 0.284 173 L C -0.952 175.892 176.870 -0.044 0.000 1.013 173 L CA -0.922 53.926 54.840 0.014 0.000 0.819 173 L CB 1.841 43.909 42.059 0.015 0.000 1.227 173 L HN 0.354 nan 8.230 nan 0.000 0.417 174 V N 2.245 122.129 119.914 -0.050 0.000 2.495 174 V HA 0.955 5.075 4.120 0.001 0.000 0.298 174 V C 0.330 176.350 176.094 -0.124 0.000 1.031 174 V CA -0.244 61.983 62.300 -0.122 0.000 0.871 174 V CB 1.600 33.363 31.823 -0.100 0.000 0.988 174 V HN 0.980 nan 8.190 nan 0.000 0.432 175 G N 2.572 111.222 108.800 -0.249 0.000 2.428 175 G HA2 0.452 4.413 3.960 0.001 0.000 0.304 175 G HA3 0.452 4.413 3.960 0.001 0.000 0.304 175 G C -1.338 173.296 174.900 -0.444 0.000 1.303 175 G CA -0.206 44.774 45.100 -0.199 0.000 0.825 175 G HN 0.382 nan 8.290 nan 0.000 0.484 176 Y N -0.317 119.943 120.300 -0.066 0.000 3.052 176 Y HA 0.446 4.997 4.550 0.002 0.000 0.176 176 Y C 1.436 177.226 175.900 -0.182 0.000 0.916 176 Y CA 0.290 58.276 58.100 -0.191 0.000 1.720 176 Y CB 0.006 38.291 38.460 -0.292 0.000 1.299 176 Y HN 0.478 nan 8.280 nan 0.000 0.428 177 Q N 1.410 121.195 119.800 -0.024 0.000 2.288 177 Q HA 0.149 4.490 4.340 0.001 0.000 0.258 177 Q C -1.219 174.754 176.000 -0.045 0.000 0.957 177 Q CA -0.043 55.712 55.803 -0.081 0.000 0.919 177 Q CB 0.376 29.033 28.738 -0.135 0.000 1.185 177 Q HN 0.440 nan 8.270 nan 0.000 0.408 178 D N 2.893 123.238 120.400 -0.093 0.000 2.746 178 D HA -0.165 4.475 4.640 0.001 0.000 0.236 178 D C 0.248 176.693 176.300 0.242 0.000 1.129 178 D CA 1.357 55.293 54.000 -0.107 0.000 0.691 178 D CB -1.264 39.256 40.800 -0.467 0.000 1.077 178 D HN 0.712 nan 8.370 nan 0.000 0.432 179 T N -0.853 113.837 114.554 0.227 0.000 2.665 179 T HA -0.147 4.204 4.350 0.001 0.000 0.268 179 T C 0.964 175.790 174.700 0.209 0.000 1.035 179 T CA 0.860 63.068 62.100 0.179 0.000 1.151 179 T CB 0.131 69.066 68.868 0.112 0.000 0.862 179 T HN 0.248 nan 8.240 nan 0.000 0.438 180 L N 0.960 122.337 121.223 0.257 0.000 2.343 180 L HA 0.467 4.808 4.340 0.001 0.000 0.278 180 L C -1.617 175.294 176.870 0.067 0.000 0.996 180 L CA -1.195 53.738 54.840 0.155 0.000 0.831 180 L CB 1.282 43.369 42.059 0.047 0.000 1.232 180 L HN 0.086 nan 8.230 nan 0.000 0.413 181 Y N 6.340 126.507 120.300 -0.222 0.000 2.417 181 Y HA 0.579 5.130 4.550 0.001 0.000 0.336 181 Y C -0.878 174.951 175.900 -0.119 0.000 0.961 181 Y CA -1.601 56.075 58.100 -0.707 0.000 1.215 181 Y CB 1.169 39.182 38.460 -0.745 0.000 1.120 181 Y HN 0.403 nan 8.280 nan 0.000 0.499 182 V N 2.884 122.879 119.914 0.134 0.000 2.384 182 V HA 0.796 4.917 4.120 0.001 0.000 0.287 182 V C -0.176 176.013 176.094 0.158 0.000 1.020 182 V CA -0.586 61.825 62.300 0.186 0.000 0.850 182 V CB 1.109 33.096 31.823 0.272 0.000 0.987 182 V HN 0.660 nan 8.190 nan 0.000 0.436 183 S N 3.056 118.802 115.700 0.076 0.000 2.595 183 S HA 0.901 5.372 4.470 0.001 0.000 0.281 183 S C 0.568 175.178 174.600 0.017 0.000 1.117 183 S CA 0.817 59.051 58.200 0.056 0.000 0.873 183 S CB 1.538 64.736 63.200 -0.005 0.000 1.108 183 S HN 2.538 nan 8.310 nan 0.000 0.477 184 G N 2.543 111.357 108.800 0.023 0.000 2.720 184 G HA2 -0.184 3.777 3.960 0.001 0.000 0.293 184 G HA3 -0.184 3.777 3.960 0.001 0.000 0.293 184 G C 0.728 175.636 174.900 0.013 0.000 1.256 184 G CA 0.425 45.523 45.100 -0.003 0.000 0.974 184 G HN 1.498 nan 8.290 nan 0.000 0.551 185 G N 0.297 109.089 108.800 -0.012 0.000 2.666 185 G HA2 0.568 4.529 3.960 0.001 0.000 0.207 185 G HA3 0.568 4.529 3.960 0.001 0.000 0.207 185 G C 0.114 175.033 174.900 0.030 0.000 1.481 185 G CA 0.210 45.301 45.100 -0.015 0.000 1.071 185 G HN 0.838 nan 8.290 nan 0.000 0.572 186 R N -0.570 119.924 120.500 -0.010 0.000 2.428 186 R HA 0.571 4.912 4.340 0.001 0.000 0.294 186 R C -0.301 176.074 176.300 0.125 0.000 1.000 186 R CA -0.215 55.945 56.100 0.099 0.000 0.960 186 R CB 1.712 32.121 30.300 0.180 0.000 1.076 186 R HN 0.642 nan 8.270 nan 0.000 0.475 187 S N 1.299 117.191 115.700 0.320 0.000 2.546 187 S HA 0.675 5.146 4.470 0.001 0.000 0.274 187 S C -1.395 173.458 174.600 0.422 0.000 1.121 187 S CA -0.875 57.552 58.200 0.378 0.000 0.887 187 S CB 1.477 64.889 63.200 0.353 0.000 1.094 187 S HN 0.432 nan 8.310 nan 0.000 0.474 188 F N 2.173 122.188 119.950 0.108 0.000 2.518 188 F HA 0.768 5.296 4.527 0.001 0.000 0.323 188 F C -2.212 173.488 175.800 -0.166 0.000 1.129 188 F CA -1.950 56.015 58.000 -0.059 0.000 0.920 188 F CB 1.260 40.097 39.000 -0.272 0.000 1.160 188 F HN 0.640 nan 8.300 nan 0.000 0.440 189 F N 3.934 123.672 119.950 -0.353 0.000 2.460 189 F HA 0.491 5.019 4.527 0.001 0.000 0.341 189 F C 0.055 175.536 175.800 -0.533 0.000 1.130 189 F CA -0.700 57.129 58.000 -0.284 0.000 0.962 189 F CB 1.921 40.816 39.000 -0.175 0.000 1.171 189 F HN 0.407 nan 8.300 nan 0.000 0.436 190 S N 2.449 117.927 115.700 -0.371 0.000 2.502 190 S HA 0.436 4.907 4.470 0.001 0.000 0.304 190 S C -0.597 173.975 174.600 -0.047 0.000 1.097 190 S CA -0.687 57.323 58.200 -0.317 0.000 1.045 190 S CB 0.602 63.539 63.200 -0.437 0.000 1.019 190 S HN 0.687 nan 8.310 nan 0.000 0.481 191 D N 1.458 121.874 120.400 0.026 0.000 2.708 191 D HA -0.145 4.496 4.640 0.001 0.000 0.236 191 D C 0.440 176.783 176.300 0.072 0.000 1.146 191 D CA 1.222 55.255 54.000 0.054 0.000 0.662 191 D CB -2.448 38.374 40.800 0.036 0.000 1.059 191 D HN 0.708 nan 8.370 nan 0.000 0.428 192 c N -1.174 117.495 118.600 0.116 0.000 2.423 192 c HA 0.812 5.383 4.570 0.001 0.000 0.378 192 c C 0.468 174.628 174.090 0.116 0.000 1.244 192 c CA -1.073 55.343 56.329 0.144 0.000 1.978 192 c CB 2.265 44.929 42.510 0.256 0.000 2.252 192 c HN 0.401 nan 8.230 nan 0.000 0.526 193 R N 1.219 121.775 120.500 0.092 0.000 2.476 193 R HA 0.754 5.094 4.340 0.001 0.000 0.305 193 R C -1.720 174.597 176.300 0.029 0.000 0.965 193 R CA -0.526 55.601 56.100 0.045 0.000 0.867 193 R CB 0.954 31.260 30.300 0.010 0.000 1.176 193 R HN 0.919 nan 8.270 nan 0.000 0.447 194 I N 3.665 124.244 120.570 0.015 0.000 2.447 194 I HA 0.246 4.417 4.170 0.001 0.000 0.287 194 I C -0.296 175.722 176.117 -0.164 0.000 1.023 194 I CA -0.675 60.617 61.300 -0.012 0.000 1.083 194 I CB 2.148 40.192 38.000 0.073 0.000 1.245 194 I HN 0.648 nan 8.210 nan 0.000 0.434 195 S N 4.101 119.591 115.700 -0.351 0.000 2.568 195 S HA 1.008 5.479 4.470 0.001 0.000 0.302 195 S C -0.304 173.678 174.600 -1.030 0.000 1.082 195 S CA -0.562 57.230 58.200 -0.680 0.000 1.009 195 S CB 2.533 65.463 63.200 -0.450 0.000 1.069 195 S HN 0.983 nan 8.310 nan 0.000 0.500 196 G N 0.266 108.170 108.800 -1.493 0.000 2.340 196 G HA2 0.513 4.474 3.960 0.001 0.000 0.299 196 G HA3 0.513 4.474 3.960 0.001 0.000 0.299 196 G C -0.128 174.486 174.900 -0.478 0.000 1.291 196 G CA 0.090 44.582 45.100 -1.013 0.000 0.841 196 G HN 1.216 nan 8.290 nan 0.000 0.500 197 T N -3.481 111.111 114.554 0.064 0.000 3.463 197 T HA 0.436 4.787 4.350 0.001 0.000 0.203 197 T C 0.361 175.286 174.700 0.376 0.000 0.955 197 T CA 0.615 62.887 62.100 0.287 0.000 1.230 197 T CB -0.113 68.757 68.868 0.005 0.000 1.392 197 T HN 0.862 nan 8.240 nan 0.000 0.361 198 V N 3.501 123.494 119.914 0.131 0.000 2.406 198 V HA 0.336 4.457 4.120 0.001 0.000 0.272 198 V C -0.607 175.544 176.094 0.095 0.000 1.043 198 V CA -0.279 62.102 62.300 0.136 0.000 0.915 198 V CB 0.502 32.346 31.823 0.036 0.000 0.988 198 V HN 0.742 nan 8.190 nan 0.000 0.466 199 D N 3.586 124.059 120.400 0.121 0.000 2.686 199 D HA -0.269 4.372 4.640 0.001 0.000 0.235 199 D C 0.655 176.953 176.300 -0.003 0.000 1.160 199 D CA 1.251 55.215 54.000 -0.059 0.000 0.645 199 D CB -0.983 39.619 40.800 -0.330 0.000 1.039 199 D HN 0.749 nan 8.370 nan 0.000 0.423 200 F N -1.279 118.689 119.950 0.030 0.000 2.699 200 F HA 0.212 4.740 4.527 0.001 0.000 0.298 200 F C 0.650 176.502 175.800 0.086 0.000 1.154 200 F CA -0.152 57.870 58.000 0.037 0.000 1.457 200 F CB 0.027 39.018 39.000 -0.015 0.000 1.106 200 F HN 0.039 nan 8.300 nan 0.000 0.585 201 I N 2.283 122.828 120.570 -0.042 0.000 2.476 201 I HA 0.333 4.504 4.170 0.001 0.000 0.281 201 I C -1.117 175.100 176.117 0.165 0.000 1.040 201 I CA -0.893 60.410 61.300 0.004 0.000 1.094 201 I CB 1.382 39.201 38.000 -0.301 0.000 1.219 201 I HN 0.062 nan 8.210 nan 0.000 0.450 202 F N 4.043 124.004 119.950 0.017 0.000 2.643 202 F HA 1.015 5.543 4.527 0.001 0.000 0.314 202 F C -0.015 175.959 175.800 0.290 0.000 1.096 202 F CA -1.054 56.988 58.000 0.070 0.000 0.953 202 F CB 1.549 40.449 39.000 -0.168 0.000 1.345 202 F HN 0.629 nan 8.300 nan 0.000 0.468 203 G N 1.024 110.096 108.800 0.452 0.000 2.343 203 G HA2 0.133 4.094 3.960 0.001 0.000 0.465 203 G HA3 0.133 4.094 3.960 0.001 0.000 0.465 203 G C -1.074 174.030 174.900 0.339 0.000 1.282 203 G CA -0.180 45.204 45.100 0.472 0.000 0.996 203 G HN 1.206 nan 8.290 nan 0.000 0.521 204 D N -0.243 120.307 120.400 0.249 0.000 2.398 204 D HA 0.252 4.893 4.640 0.001 0.000 0.210 204 D C 1.196 177.579 176.300 0.139 0.000 1.094 204 D CA 0.604 54.689 54.000 0.142 0.000 0.839 204 D CB 0.540 41.379 40.800 0.065 0.000 0.963 204 D HN 0.851 nan 8.370 nan 0.000 0.506 205 G N 0.460 109.360 108.800 0.168 0.000 2.634 205 G HA2 0.260 4.221 3.960 0.001 0.000 0.255 205 G HA3 0.260 4.221 3.960 0.001 0.000 0.255 205 G C -0.212 174.808 174.900 0.199 0.000 1.205 205 G CA -0.225 44.971 45.100 0.160 0.000 0.884 205 G HN 0.013 nan 8.290 nan 0.000 0.549 206 T N 0.986 115.656 114.554 0.194 0.000 2.794 206 T HA 0.520 4.871 4.350 0.001 0.000 0.304 206 T C 0.260 175.109 174.700 0.248 0.000 0.973 206 T CA 0.135 62.373 62.100 0.230 0.000 0.972 206 T CB 0.588 69.580 68.868 0.208 0.000 0.952 206 T HN 0.781 nan 8.240 nan 0.000 0.509 207 A N 4.065 127.061 122.820 0.293 0.000 2.291 207 A HA 0.726 5.047 4.320 0.001 0.000 0.311 207 A C -0.735 176.984 177.584 0.226 0.000 1.224 207 A CA -0.729 51.474 52.037 0.276 0.000 0.821 207 A CB 0.683 19.916 19.000 0.388 0.000 1.172 207 A HN 0.680 nan 8.150 nan 0.000 0.494 208 L N 3.011 124.314 121.223 0.133 0.000 2.296 208 L HA 0.814 5.154 4.340 0.001 0.000 0.286 208 L C -1.648 175.300 176.870 0.130 0.000 1.023 208 L CA -0.369 54.610 54.840 0.232 0.000 0.812 208 L CB 0.547 42.741 42.059 0.225 0.000 1.223 208 L HN 0.509 nan 8.230 nan 0.000 0.421 209 F N 4.677 124.844 119.950 0.363 0.000 2.460 209 F HA 0.479 5.007 4.527 0.001 0.000 0.341 209 F C 0.232 176.179 175.800 0.245 0.000 1.130 209 F CA -0.588 57.582 58.000 0.282 0.000 0.962 209 F CB 1.252 40.335 39.000 0.139 0.000 1.171 209 F HN 0.513 nan 8.300 nan 0.000 0.436 210 N N 2.564 121.462 118.700 0.330 0.000 2.314 210 N HA 0.195 4.936 4.740 0.001 0.000 0.294 210 N C -0.393 175.232 175.510 0.192 0.000 1.029 210 N CA -0.327 52.895 53.050 0.288 0.000 0.845 210 N CB 1.170 39.882 38.487 0.376 0.000 1.321 210 N HN 0.727 nan 8.380 nan 0.000 0.481 211 N N 1.773 120.584 118.700 0.186 0.000 2.738 211 N HA -0.174 4.567 4.740 0.001 0.000 0.249 211 N C -1.598 173.991 175.510 0.132 0.000 1.047 211 N CA 0.490 53.627 53.050 0.144 0.000 0.707 211 N CB -1.621 36.938 38.487 0.121 0.000 0.937 211 N HN 0.434 nan 8.380 nan 0.000 0.545 212 c N 0.130 118.826 118.600 0.159 0.000 2.397 212 c HA 0.491 5.062 4.570 0.001 0.000 0.343 212 c C 0.056 174.211 174.090 0.107 0.000 1.188 212 c CA -1.049 55.370 56.329 0.150 0.000 1.992 212 c CB 1.435 44.079 42.510 0.223 0.000 2.358 212 c HN 0.381 nan 8.230 nan 0.000 0.518 213 D N 2.387 122.833 120.400 0.077 0.000 2.317 213 D HA 0.353 4.994 4.640 0.001 0.000 0.234 213 D C -0.540 175.785 176.300 0.042 0.000 1.112 213 D CA 0.191 54.216 54.000 0.041 0.000 0.840 213 D CB 0.907 41.715 40.800 0.012 0.000 1.078 213 D HN 0.382 nan 8.370 nan 0.000 0.486 214 L N 2.706 123.963 121.223 0.056 0.000 2.259 214 L HA 0.305 4.645 4.340 0.001 0.000 0.288 214 L C -0.208 176.700 176.870 0.063 0.000 1.051 214 L CA -0.853 54.060 54.840 0.122 0.000 0.824 214 L CB 1.114 43.261 42.059 0.145 0.000 1.206 214 L HN -0.030 nan 8.230 nan 0.000 0.429 215 V N 2.307 122.169 119.914 -0.086 0.000 2.334 215 V HA 0.178 4.299 4.120 0.001 0.000 0.267 215 V C 0.570 176.410 176.094 -0.424 0.000 1.040 215 V CA -0.243 61.915 62.300 -0.237 0.000 0.866 215 V CB 1.184 32.859 31.823 -0.245 0.000 1.019 215 V HN 0.714 nan 8.190 nan 0.000 0.468 216 S N 6.110 121.561 115.700 -0.414 0.000 2.499 216 S HA 0.451 4.922 4.470 0.001 0.000 0.275 216 S C 0.290 174.601 174.600 -0.481 0.000 1.257 216 S CA -0.559 57.227 58.200 -0.689 0.000 1.050 216 S CB 0.418 62.865 63.200 -1.254 0.000 0.937 216 S HN 0.655 nan 8.310 nan 0.000 0.490 217 R N 1.337 121.683 120.500 -0.257 0.000 2.573 217 R HA 0.297 4.637 4.340 0.001 0.000 0.272 217 R C -0.602 175.808 176.300 0.184 0.000 1.009 217 R CA -0.782 55.295 56.100 -0.038 0.000 1.059 217 R CB 0.672 30.939 30.300 -0.056 0.000 1.112 217 R HN 0.610 nan 8.270 nan 0.000 0.517 218 Y N 1.665 122.010 120.300 0.075 0.000 2.511 218 Y HA 0.014 4.564 4.550 0.001 0.000 0.332 218 Y C -0.208 175.782 175.900 0.149 0.000 1.177 218 Y CA 0.244 58.408 58.100 0.106 0.000 1.422 218 Y CB 0.568 39.066 38.460 0.062 0.000 1.271 218 Y HN 0.310 nan 8.280 nan 0.000 0.550 219 R N 5.491 125.618 120.500 -0.622 0.000 2.310 219 R HA 0.447 4.788 4.340 0.001 0.000 0.316 219 R C 0.523 176.330 176.300 -0.821 0.000 1.004 219 R CA 0.036 55.836 56.100 -0.500 0.000 0.900 219 R CB 1.158 31.355 30.300 -0.172 0.000 1.152 219 R HN 0.899 nan 8.270 nan 0.000 0.513 220 A N 2.501 124.920 122.820 -0.668 0.000 2.067 220 A HA -0.160 4.160 4.320 0.001 0.000 0.219 220 A C 1.370 178.858 177.584 -0.159 0.000 1.158 220 A CA 1.451 53.293 52.037 -0.325 0.000 0.661 220 A CB -0.054 18.956 19.000 0.015 0.000 0.801 220 A HN 0.754 nan 8.150 nan 0.000 0.452 221 D N -0.864 119.451 120.400 -0.142 0.000 2.339 221 D HA 0.094 4.735 4.640 0.001 0.000 0.217 221 D C -0.041 176.218 176.300 -0.067 0.000 1.050 221 D CA 0.151 54.099 54.000 -0.087 0.000 0.856 221 D CB -0.060 40.688 40.800 -0.087 0.000 0.922 221 D HN 0.137 nan 8.370 nan 0.000 0.518 222 V N 1.204 121.058 119.914 -0.100 0.000 2.417 222 V HA 0.169 4.290 4.120 0.001 0.000 0.291 222 V C 0.304 176.359 176.094 -0.066 0.000 1.024 222 V CA -1.102 61.152 62.300 -0.077 0.000 0.861 222 V CB 1.852 33.617 31.823 -0.096 0.000 0.985 222 V HN -0.061 nan 8.190 nan 0.000 0.436 223 K N 2.143 122.520 120.400 -0.039 0.000 2.436 223 K HA 0.069 4.390 4.320 0.001 0.000 0.275 223 K C 1.386 177.975 176.600 -0.018 0.000 0.999 223 K CA 0.182 56.456 56.287 -0.021 0.000 0.980 223 K CB 0.437 32.926 32.500 -0.017 0.000 0.919 223 K HN 0.667 nan 8.250 nan 0.000 0.484 224 S N 2.000 117.703 115.700 0.004 0.000 2.420 224 S HA -0.128 4.343 4.470 0.001 0.000 0.237 224 S C 1.560 176.160 174.600 0.000 0.000 1.023 224 S CA 1.704 59.914 58.200 0.017 0.000 0.991 224 S CB -0.216 63.005 63.200 0.035 0.000 0.792 224 S HN 0.822 nan 8.310 nan 0.000 0.488 225 G N 0.548 109.338 108.800 -0.016 0.000 3.088 225 G HA2 0.180 4.141 3.960 0.001 0.000 0.217 225 G HA3 0.180 4.141 3.960 0.001 0.000 0.217 225 G C 0.220 175.084 174.900 -0.060 0.000 1.159 225 G CA -0.412 44.668 45.100 -0.033 0.000 0.760 225 G HN 0.362 nan 8.290 nan 0.000 0.550 226 N N -0.348 118.317 118.700 -0.059 0.000 2.518 226 N HA 0.413 5.154 4.740 0.001 0.000 0.284 226 N C -0.361 175.084 175.510 -0.108 0.000 1.230 226 N CA -0.620 52.382 53.050 -0.079 0.000 0.941 226 N CB 1.704 40.157 38.487 -0.056 0.000 1.219 226 N HN -0.204 nan 8.380 nan 0.000 0.560 227 V N 1.172 121.008 119.914 -0.130 0.000 2.508 227 V HA 0.058 4.179 4.120 0.001 0.000 0.281 227 V C 1.162 177.079 176.094 -0.295 0.000 1.041 227 V CA 0.290 62.471 62.300 -0.198 0.000 1.016 227 V CB 0.888 32.606 31.823 -0.174 0.000 0.984 227 V HN 0.678 nan 8.190 nan 0.000 0.478 228 S N 2.846 118.274 115.700 -0.454 0.000 2.458 228 S HA 0.368 4.839 4.470 0.001 0.000 0.223 228 S C 0.723 174.854 174.600 -0.781 0.000 1.019 228 S CA 0.770 58.656 58.200 -0.523 0.000 0.937 228 S CB 0.369 63.316 63.200 -0.421 0.000 0.788 228 S HN 1.120 nan 8.310 nan 0.000 0.511 229 G N -0.475 107.571 108.800 -1.257 0.000 2.325 229 G HA2 0.503 4.464 3.960 0.001 0.000 0.295 229 G HA3 0.503 4.464 3.960 0.001 0.000 0.295 229 G C -2.426 171.841 174.900 -1.055 0.000 1.274 229 G CA -0.828 43.684 45.100 -0.981 0.000 0.857 229 G HN 0.145 nan 8.290 nan 0.000 0.499 230 Y N -0.597 119.735 120.300 0.052 0.000 2.401 230 Y HA 0.466 5.017 4.550 0.001 0.000 0.330 230 Y C 0.816 176.670 175.900 -0.077 0.000 1.071 230 Y CA -0.865 57.244 58.100 0.016 0.000 1.049 230 Y CB 1.866 40.313 38.460 -0.022 0.000 1.239 230 Y HN 0.381 nan 8.280 nan 0.000 0.437 231 L N 1.349 122.515 121.223 -0.093 0.000 2.042 231 L HA -0.070 4.271 4.340 0.001 0.000 0.210 231 L C 1.162 177.668 176.870 -0.607 0.000 1.076 231 L CA 1.889 56.341 54.840 -0.647 0.000 0.749 231 L CB -0.514 41.315 42.059 -0.384 0.000 0.893 231 L HN 0.828 nan 8.230 nan 0.000 0.432 232 T N -3.719 110.703 114.554 -0.219 0.000 2.906 232 T HA 0.787 5.138 4.350 0.001 0.000 0.295 232 T C -0.585 174.128 174.700 0.021 0.000 1.061 232 T CA -0.327 61.703 62.100 -0.115 0.000 1.000 232 T CB 2.289 71.105 68.868 -0.085 0.000 1.103 232 T HN 0.078 nan 8.240 nan 0.000 0.486 233 A N 3.279 126.165 122.820 0.110 0.000 3.127 233 A HA 0.633 4.954 4.320 0.001 0.000 0.319 233 A C -2.909 174.898 177.584 0.372 0.000 1.104 233 A CA -1.467 50.692 52.037 0.204 0.000 0.802 233 A CB 0.526 19.563 19.000 0.062 0.000 1.193 233 A HN 0.687 nan 8.150 nan 0.000 0.479 234 P HA 0.167 nan 4.420 nan 0.000 0.275 234 P C 0.433 177.899 177.300 0.276 0.000 1.227 234 P CA 0.093 63.387 63.100 0.322 0.000 0.781 234 P CB 1.550 33.423 31.700 0.288 0.000 0.906 235 S N -0.461 115.360 115.700 0.201 0.000 2.663 235 S HA 0.089 4.560 4.470 0.001 0.000 0.243 235 S C 0.310 174.841 174.600 -0.113 0.000 1.009 235 S CA -0.356 57.798 58.200 -0.076 0.000 0.988 235 S CB -1.077 61.957 63.200 -0.276 0.000 0.896 235 S HN 0.412 nan 8.310 nan 0.000 0.502 236 T N 4.206 118.760 114.554 -0.000 0.000 2.819 236 T HA -0.051 4.300 4.350 0.001 0.000 0.282 236 T C 0.223 174.887 174.700 -0.061 0.000 1.013 236 T CA 0.125 62.230 62.100 0.008 0.000 1.159 236 T CB -0.189 68.720 68.868 0.068 0.000 1.007 236 T HN 0.532 nan 8.240 nan 0.000 0.514 237 N N 1.861 120.532 118.700 -0.049 0.000 2.454 237 N HA -0.044 4.697 4.740 0.001 0.000 0.254 237 N C 1.266 176.750 175.510 -0.042 0.000 1.228 237 N CA -0.506 52.509 53.050 -0.058 0.000 0.900 237 N CB 0.428 38.894 38.487 -0.035 0.000 1.089 237 N HN 0.564 nan 8.380 nan 0.000 0.449 238 I N 3.727 124.268 120.570 -0.048 0.000 2.399 238 I HA -0.251 3.920 4.170 0.001 0.000 0.254 238 I C 1.354 177.454 176.117 -0.027 0.000 1.146 238 I CA 1.415 62.695 61.300 -0.034 0.000 1.412 238 I CB -0.326 37.658 38.000 -0.027 0.000 1.076 238 I HN 0.567 nan 8.210 nan 0.000 0.432 239 N N 0.332 119.017 118.700 -0.025 0.000 2.412 239 N HA -0.056 4.685 4.740 0.001 0.000 0.184 239 N C 0.579 176.070 175.510 -0.031 0.000 1.101 239 N CA 0.159 53.193 53.050 -0.027 0.000 0.881 239 N CB -0.043 38.433 38.487 -0.019 0.000 0.969 239 N HN 0.568 nan 8.380 nan 0.000 0.459 240 Q N 1.285 121.071 119.800 -0.023 0.000 2.294 240 Q HA 0.070 4.411 4.340 0.001 0.000 0.257 240 Q C 0.958 176.927 176.000 -0.053 0.000 0.955 240 Q CA -0.305 55.489 55.803 -0.014 0.000 0.936 240 Q CB 1.294 30.044 28.738 0.021 0.000 1.188 240 Q HN -0.167 nan 8.270 nan 0.000 0.420 241 K N 3.449 123.773 120.400 -0.126 0.000 2.097 241 K HA -0.087 4.234 4.320 0.001 0.000 0.205 241 K C -0.759 175.541 176.600 -0.500 0.000 1.050 241 K CA 1.589 57.657 56.287 -0.366 0.000 0.938 241 K CB 0.238 32.439 32.500 -0.498 0.000 0.718 241 K HN 0.545 nan 8.250 nan 0.000 0.442 242 Y N -1.256 119.082 120.300 0.063 0.000 2.391 242 Y HA 0.525 5.076 4.550 0.001 0.000 0.341 242 Y C 0.851 176.839 175.900 0.147 0.000 0.965 242 Y CA -0.678 57.495 58.100 0.122 0.000 1.067 242 Y CB 2.303 40.823 38.460 0.100 0.000 1.199 242 Y HN 0.017 nan 8.280 nan 0.000 0.450 243 G N 1.927 110.937 108.800 0.351 0.000 3.157 243 G HA2 0.386 4.347 3.960 0.001 0.000 0.206 243 G HA3 0.386 4.347 3.960 0.001 0.000 0.206 243 G C -0.733 174.353 174.900 0.311 0.000 1.903 243 G CA -0.741 44.527 45.100 0.280 0.000 0.771 243 G HN 0.430 nan 8.290 nan 0.000 0.750 244 L N 1.620 123.012 121.223 0.281 0.000 2.260 244 L HA 0.520 4.861 4.340 0.001 0.000 0.289 244 L C -0.930 176.072 176.870 0.221 0.000 1.057 244 L CA -0.544 54.462 54.840 0.276 0.000 0.811 244 L CB 1.543 43.696 42.059 0.157 0.000 1.184 244 L HN -0.041 nan 8.230 nan 0.000 0.429 245 V N 5.356 125.454 119.914 0.306 0.000 2.409 245 V HA 0.403 4.524 4.120 0.001 0.000 0.290 245 V C -0.162 176.088 176.094 0.260 0.000 1.017 245 V CA -0.333 62.110 62.300 0.237 0.000 0.841 245 V CB 1.886 33.899 31.823 0.316 0.000 1.003 245 V HN 0.481 nan 8.190 nan 0.000 0.426 246 I N 4.854 125.438 120.570 0.023 0.000 2.339 246 I HA 0.585 4.756 4.170 0.001 0.000 0.290 246 I C 0.452 176.668 176.117 0.165 0.000 0.994 246 I CA 0.145 61.487 61.300 0.069 0.000 1.191 246 I CB 2.082 39.916 38.000 -0.276 0.000 1.343 246 I HN 0.761 nan 8.210 nan 0.000 0.458 247 T N 0.947 115.647 114.554 0.244 0.000 2.876 247 T HA 0.460 4.811 4.350 0.001 0.000 0.289 247 T C 0.064 174.905 174.700 0.234 0.000 1.014 247 T CA -0.879 61.365 62.100 0.240 0.000 0.986 247 T CB 0.974 69.980 68.868 0.230 0.000 1.021 247 T HN 0.657 nan 8.240 nan 0.000 0.458 248 N N 0.719 119.555 118.700 0.227 0.000 2.710 248 N HA -0.168 4.573 4.740 0.001 0.000 0.249 248 N C -0.178 175.444 175.510 0.187 0.000 1.059 248 N CA 0.868 54.044 53.050 0.210 0.000 0.720 248 N CB -1.087 37.513 38.487 0.187 0.000 0.983 248 N HN 0.622 nan 8.380 nan 0.000 0.544 249 S N -0.411 115.395 115.700 0.177 0.000 2.776 249 S HA 0.666 5.137 4.470 0.001 0.000 0.306 249 S C 0.163 174.807 174.600 0.073 0.000 1.114 249 S CA -0.825 57.460 58.200 0.142 0.000 0.973 249 S CB 1.719 65.021 63.200 0.170 0.000 1.250 249 S HN 0.203 nan 8.310 nan 0.000 0.549 250 R N 0.630 121.159 120.500 0.049 0.000 2.502 250 R HA 0.504 4.844 4.340 0.001 0.000 0.298 250 R C -1.794 174.500 176.300 -0.010 0.000 1.018 250 R CA -0.404 55.687 56.100 -0.014 0.000 0.899 250 R CB 1.699 32.000 30.300 0.000 0.000 1.181 250 R HN 0.280 nan 8.270 nan 0.000 0.444 251 V N 6.059 125.940 119.914 -0.055 0.000 2.334 251 V HA 0.372 4.493 4.120 0.001 0.000 0.267 251 V C 0.290 176.417 176.094 0.054 0.000 1.040 251 V CA -0.314 61.971 62.300 -0.024 0.000 0.866 251 V CB 0.399 32.123 31.823 -0.165 0.000 1.019 251 V HN 0.611 nan 8.190 nan 0.000 0.468 252 I N 3.183 123.758 120.570 0.008 0.000 3.002 252 I HA 0.803 4.974 4.170 0.001 0.000 0.310 252 I C -0.224 175.632 176.117 -0.436 0.000 1.087 252 I CA -1.373 59.854 61.300 -0.122 0.000 1.017 252 I CB 2.350 40.284 38.000 -0.110 0.000 1.226 252 I HN 0.565 nan 8.210 nan 0.000 0.443 253 R N 1.811 121.946 120.500 -0.608 0.000 2.486 253 R HA 0.322 4.663 4.340 0.001 0.000 0.286 253 R C 0.453 176.567 176.300 -0.309 0.000 0.999 253 R CA -0.552 55.177 56.100 -0.619 0.000 0.993 253 R CB 1.742 31.666 30.300 -0.627 0.000 1.084 253 R HN 0.877 nan 8.270 nan 0.000 0.487 254 E N 1.388 121.441 120.200 -0.245 0.000 2.268 254 E HA -0.094 4.257 4.350 0.001 0.000 0.195 254 E C -0.122 176.408 176.600 -0.115 0.000 0.995 254 E CA 0.870 57.174 56.400 -0.159 0.000 0.836 254 E CB 0.207 29.826 29.700 -0.135 0.000 0.763 254 E HN 0.647 nan 8.360 nan 0.000 0.491 255 S N -0.994 114.640 115.700 -0.109 0.000 2.596 255 S HA 0.181 4.651 4.470 0.001 0.000 0.270 255 S C -0.316 174.231 174.600 -0.088 0.000 1.155 255 S CA -0.657 57.486 58.200 -0.096 0.000 0.827 255 S CB 1.475 64.610 63.200 -0.109 0.000 1.130 255 S HN -0.045 nan 8.310 nan 0.000 0.467 256 D N 1.388 121.739 120.400 -0.083 0.000 2.350 256 D HA 0.057 4.698 4.640 0.001 0.000 0.216 256 D C 1.327 177.601 176.300 -0.043 0.000 0.968 256 D CA 0.958 54.923 54.000 -0.059 0.000 0.894 256 D CB -0.181 40.587 40.800 -0.053 0.000 0.909 256 D HN 0.491 nan 8.370 nan 0.000 0.520 257 S N -0.258 115.394 115.700 -0.080 0.000 2.527 257 S HA 0.021 4.492 4.470 0.001 0.000 0.222 257 S C 0.968 175.665 174.600 0.160 0.000 0.985 257 S CA -0.131 58.032 58.200 -0.062 0.000 0.921 257 S CB 0.584 63.546 63.200 -0.398 0.000 0.772 257 S HN 0.020 nan 8.310 nan 0.000 0.529 258 V N 4.823 124.829 119.914 0.154 0.000 2.421 258 V HA 0.133 4.254 4.120 0.001 0.000 0.271 258 V C -2.190 174.003 176.094 0.165 0.000 1.031 258 V CA -1.656 60.775 62.300 0.218 0.000 1.032 258 V CB -0.113 31.764 31.823 0.089 0.000 1.009 258 V HN 0.163 nan 8.190 nan 0.000 0.477 259 P HA 0.190 nan 4.420 nan 0.000 0.270 259 P C -0.205 177.187 177.300 0.152 0.000 1.223 259 P CA -0.148 63.034 63.100 0.138 0.000 0.785 259 P CB 0.506 32.274 31.700 0.114 0.000 0.923 260 A N 2.390 125.276 122.820 0.110 0.000 2.498 260 A HA 0.110 4.431 4.320 0.001 0.000 0.239 260 A C 0.345 178.000 177.584 0.118 0.000 1.068 260 A CA -0.077 52.025 52.037 0.108 0.000 0.766 260 A CB -0.713 18.326 19.000 0.065 0.000 1.003 260 A HN 0.653 nan 8.150 nan 0.000 0.497 261 K N 0.654 121.136 120.400 0.138 0.000 3.244 261 K HA -0.169 4.152 4.320 0.001 0.000 0.270 261 K C 0.666 177.429 176.600 0.271 0.000 1.016 261 K CA 0.878 57.285 56.287 0.200 0.000 0.754 261 K CB -1.987 30.583 32.500 0.117 0.000 1.326 261 K HN 1.052 nan 8.250 nan 0.000 0.465 262 S N -1.744 114.132 115.700 0.293 0.000 2.578 262 S HA 0.135 4.606 4.470 0.001 0.000 0.228 262 S C 0.011 174.653 174.600 0.070 0.000 1.022 262 S CA -0.370 57.944 58.200 0.191 0.000 0.967 262 S CB 0.249 63.535 63.200 0.143 0.000 0.914 262 S HN 0.322 nan 8.310 nan 0.000 0.515 263 Y N 1.567 121.877 120.300 0.018 0.000 2.376 263 Y HA 0.695 5.246 4.550 0.002 0.000 0.340 263 Y C 0.718 176.038 175.900 -0.968 0.000 0.965 263 Y CA -0.697 57.221 58.100 -0.303 0.000 1.078 263 Y CB 1.755 40.116 38.460 -0.165 0.000 1.193 263 Y HN 0.242 nan 8.280 nan 0.000 0.452 264 G N 2.812 111.155 108.800 -0.762 0.000 2.420 264 G HA2 0.359 4.320 3.960 0.001 0.000 0.284 264 G HA3 0.359 4.320 3.960 0.001 0.000 0.284 264 G C 0.517 175.158 174.900 -0.432 0.000 1.177 264 G CA -0.516 44.123 45.100 -0.769 0.000 0.841 264 G HN 0.845 nan 8.290 nan 0.000 0.527 265 L N 1.012 121.846 121.223 -0.648 0.000 2.156 265 L HA 0.220 4.561 4.340 0.001 0.000 0.208 265 L C 1.508 178.194 176.870 -0.308 0.000 1.095 265 L CA 1.231 55.639 54.840 -0.720 0.000 0.770 265 L CB -0.271 40.836 42.059 -1.587 0.000 0.914 265 L HN 0.684 nan 8.230 nan 0.000 0.439 266 G N -0.839 107.896 108.800 -0.108 0.000 2.547 266 G HA2 0.538 4.499 3.960 0.001 0.000 0.291 266 G HA3 0.538 4.499 3.960 0.001 0.000 0.291 266 G C -1.806 173.156 174.900 0.104 0.000 1.471 266 G CA -0.628 44.483 45.100 0.019 0.000 0.798 266 G HN -0.069 nan 8.290 nan 0.000 0.504 267 R N 0.679 121.255 120.500 0.127 0.000 2.548 267 R HA 0.578 4.919 4.340 0.001 0.000 0.280 267 R C -3.014 173.558 176.300 0.453 0.000 1.061 267 R CA -1.587 54.664 56.100 0.251 0.000 0.915 267 R CB 2.954 33.151 30.300 -0.172 0.000 1.210 267 R HN 0.341 nan 8.270 nan 0.000 0.442 268 P HA 0.078 nan 4.420 nan 0.000 0.279 268 P C -1.415 176.152 177.300 0.446 0.000 1.318 268 P CA -0.197 63.187 63.100 0.473 0.000 0.819 268 P CB 0.161 32.089 31.700 0.381 0.000 0.927 269 W N 6.373 127.747 121.300 0.123 0.000 2.332 269 W HA 0.229 4.890 4.660 0.001 0.000 0.306 269 W C -0.638 175.829 176.519 -0.087 0.000 1.149 269 W CA -0.367 57.016 57.345 0.064 0.000 1.271 269 W CB 0.056 29.549 29.460 0.055 0.000 1.243 269 W HN 0.454 nan 8.180 nan 0.000 0.459 270 H N 7.678 126.486 119.070 -0.436 0.000 2.690 270 H HA 0.224 4.781 4.556 0.001 0.000 0.280 270 H C -2.035 172.909 175.328 -0.640 0.000 1.138 270 H CA -1.768 53.882 56.048 -0.663 0.000 1.241 270 H CB 0.656 29.820 29.762 -0.997 0.000 1.394 270 H HN 0.052 nan 8.280 nan 0.000 0.489 271 P HA -0.071 nan 4.420 nan 0.000 0.265 271 P C 0.084 177.255 177.300 -0.215 0.000 1.193 271 P CA 0.209 62.899 63.100 -0.683 0.000 0.765 271 P CB 0.528 31.711 31.700 -0.861 0.000 0.823 272 T N 3.540 118.078 114.554 -0.026 0.000 2.831 272 T HA 0.194 4.545 4.350 0.001 0.000 0.291 272 T C 0.259 174.884 174.700 -0.125 0.000 0.981 272 T CA 0.592 62.692 62.100 -0.001 0.000 1.174 272 T CB -0.563 68.345 68.868 0.066 0.000 0.929 272 T HN 0.352 nan 8.240 nan 0.000 0.532 273 T N 2.902 117.303 114.554 -0.255 0.000 2.909 273 T HA 0.390 4.741 4.350 0.001 0.000 0.299 273 T C -0.003 174.247 174.700 -0.750 0.000 1.073 273 T CA -0.750 61.033 62.100 -0.529 0.000 0.999 273 T CB 1.723 70.150 68.868 -0.735 0.000 1.098 273 T HN 0.422 nan 8.240 nan 0.000 0.477 274 T N 3.107 117.263 114.554 -0.663 0.000 2.749 274 T HA 0.591 4.942 4.350 0.001 0.000 0.295 274 T C -0.822 173.471 174.700 -0.678 0.000 0.936 274 T CA -0.044 61.761 62.100 -0.492 0.000 1.060 274 T CB -0.226 68.496 68.868 -0.243 0.000 0.904 274 T HN 0.286 nan 8.240 nan 0.000 0.500 275 F N 0.595 120.458 119.950 -0.146 0.000 2.618 275 F HA 0.364 4.892 4.527 0.001 0.000 0.332 275 F C 1.719 177.515 175.800 -0.006 0.000 1.061 275 F CA -1.260 56.686 58.000 -0.090 0.000 0.974 275 F CB 1.246 40.169 39.000 -0.129 0.000 1.310 275 F HN 0.520 nan 8.300 nan 0.000 0.491 276 S N -0.983 114.860 115.700 0.238 0.000 2.507 276 S HA -0.132 4.339 4.470 0.001 0.000 0.235 276 S C 0.646 175.337 174.600 0.151 0.000 0.988 276 S CA 1.226 59.512 58.200 0.143 0.000 0.944 276 S CB -0.586 62.676 63.200 0.105 0.000 0.762 276 S HN 0.705 nan 8.310 nan 0.000 0.526 277 D N 0.016 120.550 120.400 0.223 0.000 2.501 277 D HA 0.436 5.076 4.640 0.001 0.000 0.226 277 D C 0.733 177.213 176.300 0.300 0.000 1.198 277 D CA 0.189 54.312 54.000 0.206 0.000 0.830 277 D CB 0.078 40.972 40.800 0.157 0.000 1.014 277 D HN 0.554 nan 8.370 nan 0.000 0.496 278 G N 0.309 109.301 108.800 0.320 0.000 2.354 278 G HA2 0.034 3.995 3.960 0.001 0.000 0.582 278 G HA3 0.034 3.995 3.960 0.001 0.000 0.582 278 G C -1.642 173.449 174.900 0.318 0.000 1.316 278 G CA -1.099 44.206 45.100 0.341 0.000 0.995 278 G HN 0.341 nan 8.290 nan 0.000 0.573 279 R N 0.426 121.081 120.500 0.258 0.000 2.310 279 R HA 0.751 5.092 4.340 0.001 0.000 0.324 279 R C -0.369 176.069 176.300 0.230 0.000 0.955 279 R CA -0.767 55.379 56.100 0.077 0.000 0.830 279 R CB 0.704 31.022 30.300 0.030 0.000 1.154 279 R HN 1.179 nan 8.270 nan 0.000 0.458 280 Y N 0.366 120.768 120.300 0.171 0.000 2.895 280 Y HA 0.535 5.086 4.550 0.001 0.000 0.339 280 Y C -1.347 174.684 175.900 0.219 0.000 1.363 280 Y CA -1.385 56.818 58.100 0.172 0.000 1.085 280 Y CB 0.363 38.920 38.460 0.162 0.000 1.500 280 Y HN 0.510 nan 8.280 nan 0.000 0.442 281 A N 1.693 124.769 122.820 0.426 0.000 2.522 281 A HA 0.172 4.493 4.320 0.001 0.000 0.256 281 A C -0.194 177.596 177.584 0.344 0.000 1.086 281 A CA 0.424 52.651 52.037 0.316 0.000 0.763 281 A CB -0.530 18.721 19.000 0.419 0.000 1.024 281 A HN 0.598 nan 8.150 nan 0.000 0.502 282 D N 3.824 124.328 120.400 0.174 0.000 2.389 282 D HA 0.142 4.783 4.640 0.001 0.000 0.263 282 D C -1.561 174.846 176.300 0.179 0.000 1.255 282 D CA -1.584 52.558 54.000 0.237 0.000 0.914 282 D CB 0.912 41.767 40.800 0.093 0.000 1.116 282 D HN 0.200 nan 8.370 nan 0.000 0.502 283 P HA -0.045 nan 4.420 nan 0.000 0.223 283 P C 0.531 177.920 177.300 0.149 0.000 1.151 283 P CA 0.666 63.901 63.100 0.225 0.000 0.787 283 P CB 0.310 32.095 31.700 0.141 0.000 0.788 284 N N -0.682 118.048 118.700 0.051 0.000 2.353 284 N HA 0.075 4.816 4.740 0.001 0.000 0.185 284 N C 0.634 176.080 175.510 -0.106 0.000 1.098 284 N CA 0.144 53.189 53.050 -0.008 0.000 0.872 284 N CB -0.024 38.464 38.487 0.001 0.000 0.970 284 N HN 0.015 nan 8.380 nan 0.000 0.467 285 A N 1.380 124.060 122.820 -0.234 0.000 3.026 285 A HA 0.253 4.574 4.320 0.001 0.000 0.272 285 A C 0.364 177.521 177.584 -0.711 0.000 1.782 285 A CA -0.221 51.555 52.037 -0.435 0.000 1.451 285 A CB -1.219 17.457 19.000 -0.539 0.000 1.081 285 A HN 0.161 nan 8.150 nan 0.000 0.611 286 I N 2.529 122.886 120.570 -0.356 0.000 2.224 286 I HA 0.152 4.323 4.170 0.001 0.000 0.293 286 I C 1.355 177.357 176.117 -0.191 0.000 1.155 286 I CA -0.301 60.841 61.300 -0.263 0.000 1.297 286 I CB 0.399 38.341 38.000 -0.097 0.000 1.487 286 I HN 0.565 nan 8.210 nan 0.000 0.564 287 G N 4.245 112.930 108.800 -0.191 0.000 2.562 287 G HA2 0.000 3.961 3.960 0.001 0.000 0.233 287 G HA3 0.000 3.961 3.960 0.001 0.000 0.233 287 G C -0.385 174.574 174.900 0.097 0.000 1.266 287 G CA -0.176 44.929 45.100 0.008 0.000 0.852 287 G HN 0.627 nan 8.290 nan 0.000 0.581 288 Q N -0.098 119.818 119.800 0.194 0.000 2.331 288 Q HA 0.493 4.834 4.340 0.001 0.000 0.267 288 Q C -1.208 174.972 176.000 0.301 0.000 1.006 288 Q CA -0.520 55.438 55.803 0.259 0.000 0.818 288 Q CB 1.538 30.423 28.738 0.245 0.000 1.276 288 Q HN 0.420 nan 8.270 nan 0.000 0.450 289 T N 3.065 117.813 114.554 0.322 0.000 2.881 289 T HA 0.467 4.817 4.350 0.001 0.000 0.291 289 T C -1.143 173.688 174.700 0.219 0.000 0.990 289 T CA -0.399 61.810 62.100 0.182 0.000 0.976 289 T CB 1.349 70.300 68.868 0.139 0.000 0.970 289 T HN 0.378 nan 8.240 nan 0.000 0.438 290 V N 4.230 124.196 119.914 0.087 0.000 2.531 290 V HA 0.595 4.716 4.120 0.001 0.000 0.301 290 V C -1.047 175.017 176.094 -0.051 0.000 1.034 290 V CA -0.915 61.445 62.300 0.100 0.000 0.865 290 V CB 1.380 33.117 31.823 -0.144 0.000 0.995 290 V HN 0.797 nan 8.190 nan 0.000 0.424 291 F N 5.106 125.169 119.950 0.188 0.000 2.443 291 F HA 0.803 5.331 4.527 0.001 0.000 0.335 291 F C -0.289 175.605 175.800 0.157 0.000 1.104 291 F CA -0.683 57.397 58.000 0.134 0.000 1.013 291 F CB 1.752 40.793 39.000 0.069 0.000 1.136 291 F HN 0.206 nan 8.300 nan 0.000 0.470 292 L N 2.197 123.621 121.223 0.334 0.000 2.431 292 L HA 0.414 4.755 4.340 0.001 0.000 0.266 292 L C -0.274 176.784 176.870 0.314 0.000 0.978 292 L CA -1.005 54.045 54.840 0.350 0.000 0.822 292 L CB 1.801 44.053 42.059 0.322 0.000 1.310 292 L HN 0.599 nan 8.230 nan 0.000 0.409 293 N N -0.042 118.838 118.700 0.300 0.000 2.707 293 N HA -0.186 4.555 4.740 0.001 0.000 0.253 293 N C -0.791 174.904 175.510 0.310 0.000 0.998 293 N CA 1.069 54.298 53.050 0.298 0.000 0.751 293 N CB -0.840 37.808 38.487 0.269 0.000 0.920 293 N HN 0.695 nan 8.380 nan 0.000 0.539 294 T N -0.301 114.363 114.554 0.183 0.000 2.841 294 T HA 0.506 4.857 4.350 0.001 0.000 0.283 294 T C 0.281 174.731 174.700 -0.416 0.000 1.000 294 T CA -0.747 61.358 62.100 0.009 0.000 0.977 294 T CB 1.377 70.335 68.868 0.150 0.000 0.979 294 T HN 0.265 nan 8.240 nan 0.000 0.446 295 S N 3.490 118.758 115.700 -0.720 0.000 2.584 295 S HA 0.718 5.189 4.470 0.001 0.000 0.273 295 S C -0.325 173.994 174.600 -0.469 0.000 1.311 295 S CA -0.813 56.781 58.200 -1.010 0.000 1.034 295 S CB 0.335 62.990 63.200 -0.908 0.000 0.939 295 S HN 0.653 nan 8.310 nan 0.000 0.513 296 M N 2.339 121.700 119.600 -0.398 0.000 2.267 296 M HA 0.355 4.836 4.480 0.001 0.000 0.289 296 M C -1.049 175.141 176.300 -0.183 0.000 1.043 296 M CA -0.650 54.471 55.300 -0.299 0.000 0.928 296 M CB 2.093 34.452 32.600 -0.401 0.000 1.613 296 M HN 0.703 nan 8.290 nan 0.000 0.450 297 D N 1.409 121.781 120.400 -0.046 0.000 2.383 297 D HA 0.111 4.752 4.640 0.001 0.000 0.248 297 D C 0.812 177.136 176.300 0.039 0.000 1.170 297 D CA 0.170 54.205 54.000 0.057 0.000 0.977 297 D CB 0.910 41.802 40.800 0.152 0.000 1.120 297 D HN 0.693 nan 8.370 nan 0.000 0.481 298 N N 0.858 119.595 118.700 0.063 0.000 2.575 298 N HA -0.184 4.557 4.740 0.001 0.000 0.192 298 N C 1.259 176.803 175.510 0.056 0.000 1.200 298 N CA 0.760 53.819 53.050 0.016 0.000 0.897 298 N CB -0.542 37.958 38.487 0.021 0.000 0.990 298 N HN 0.481 nan 8.380 nan 0.000 0.449 299 H N -0.532 118.520 119.070 -0.029 0.000 2.491 299 H HA 0.054 4.610 4.556 0.001 0.000 0.290 299 H C 0.247 175.588 175.328 0.022 0.000 1.050 299 H CA -0.004 56.062 56.048 0.031 0.000 1.309 299 H CB -0.223 29.560 29.762 0.035 0.000 1.392 299 H HN 0.097 nan 8.280 nan 0.000 0.554 300 I N 2.949 123.169 120.570 -0.584 0.000 2.556 300 I HA -0.110 4.061 4.170 0.001 0.000 0.284 300 I C 0.972 176.913 176.117 -0.292 0.000 1.114 300 I CA -0.196 60.765 61.300 -0.566 0.000 1.418 300 I CB 0.158 37.754 38.000 -0.673 0.000 1.394 300 I HN 0.292 nan 8.210 nan 0.000 0.552 301 Y N 3.902 124.081 120.300 -0.202 0.000 2.442 301 Y HA 0.619 5.170 4.550 0.001 0.000 0.250 301 Y C 0.869 176.680 175.900 -0.148 0.000 1.113 301 Y CA -0.112 57.907 58.100 -0.136 0.000 1.273 301 Y CB -0.093 38.319 38.460 -0.081 0.000 1.138 301 Y HN 0.670 nan 8.280 nan 0.000 0.522 302 G N -0.559 108.014 108.800 -0.378 0.000 2.250 302 G HA2 -0.054 3.907 3.960 0.001 0.000 0.252 302 G HA3 -0.054 3.907 3.960 0.001 0.000 0.252 302 G C -1.481 173.161 174.900 -0.431 0.000 1.325 302 G CA -0.965 43.941 45.100 -0.324 0.000 1.091 302 G HN 0.207 nan 8.290 nan 0.000 0.476 303 W N 0.377 121.698 121.300 0.036 0.000 2.213 303 W HA 0.702 5.362 4.660 0.001 0.000 0.356 303 W C 0.212 176.884 176.519 0.255 0.000 1.273 303 W CA 0.202 57.591 57.345 0.074 0.000 1.391 303 W CB 1.000 30.565 29.460 0.175 0.000 1.187 303 W HN 0.596 nan 8.180 nan 0.000 0.649 304 D N -0.579 120.161 120.400 0.566 0.000 2.579 304 D HA 0.275 4.916 4.640 0.001 0.000 0.257 304 D C -0.901 175.654 176.300 0.425 0.000 1.176 304 D CA -0.685 53.609 54.000 0.489 0.000 0.914 304 D CB 1.869 43.017 40.800 0.580 0.000 1.431 304 D HN 0.382 nan 8.370 nan 0.000 0.454 305 K N -0.105 120.502 120.400 0.345 0.000 2.240 305 K HA 0.750 5.071 4.320 0.001 0.000 0.237 305 K C -0.451 176.406 176.600 0.427 0.000 1.027 305 K CA -0.817 55.699 56.287 0.381 0.000 0.937 305 K CB 1.906 34.605 32.500 0.331 0.000 1.171 305 K HN 0.403 nan 8.250 nan 0.000 0.479 306 M N 1.081 120.993 119.600 0.520 0.000 2.465 306 M HA 0.195 4.676 4.480 0.001 0.000 0.284 306 M C -1.649 174.755 176.300 0.173 0.000 1.212 306 M CA -0.398 55.119 55.300 0.361 0.000 0.910 306 M CB 2.600 35.364 32.600 0.273 0.000 1.725 306 M HN 0.980 nan 8.290 nan 0.000 0.477 307 S N 1.856 117.350 115.700 -0.343 0.000 2.593 307 S HA 1.017 5.488 4.470 0.001 0.000 0.297 307 S C -0.332 174.128 174.600 -0.234 0.000 1.112 307 S CA -0.212 57.522 58.200 -0.777 0.000 1.043 307 S CB 1.980 64.128 63.200 -1.753 0.000 1.054 307 S HN 0.964 nan 8.310 nan 0.000 0.516 308 G N 0.861 109.560 108.800 -0.169 0.000 2.870 308 G HA2 0.626 4.587 3.960 0.001 0.000 0.299 308 G HA3 0.626 4.587 3.960 0.001 0.000 0.299 308 G C -1.727 173.154 174.900 -0.032 0.000 1.324 308 G CA -0.871 44.264 45.100 0.057 0.000 0.808 308 G HN 0.573 nan 8.290 nan 0.000 0.535 309 K N 1.281 121.727 120.400 0.076 0.000 2.244 309 K HA 0.403 4.724 4.320 0.001 0.000 0.260 309 K C -0.652 176.016 176.600 0.113 0.000 0.951 309 K CA -0.563 55.750 56.287 0.045 0.000 0.826 309 K CB 2.000 34.539 32.500 0.065 0.000 1.108 309 K HN 0.783 nan 8.250 nan 0.000 0.433 310 D N 0.609 121.007 120.400 -0.004 0.000 2.478 310 D HA 0.044 4.684 4.640 0.001 0.000 0.274 310 D C 0.826 176.953 176.300 -0.287 0.000 1.234 310 D CA -0.356 53.596 54.000 -0.079 0.000 1.069 310 D CB 0.529 41.237 40.800 -0.153 0.000 1.113 310 D HN 0.410 nan 8.370 nan 0.000 0.571 311 K N -0.945 118.993 120.400 -0.770 0.000 2.442 311 K HA -0.086 4.235 4.320 0.001 0.000 0.198 311 K C 0.346 176.740 176.600 -0.343 0.000 1.044 311 K CA 0.866 56.566 56.287 -0.978 0.000 0.948 311 K CB -0.368 31.497 32.500 -1.058 0.000 0.762 311 K HN 0.197 nan 8.250 nan 0.000 0.472 312 N N 0.281 118.847 118.700 -0.223 0.000 2.236 312 N HA 0.057 4.798 4.740 0.001 0.000 0.196 312 N C 0.771 176.240 175.510 -0.068 0.000 1.114 312 N CA 0.820 53.799 53.050 -0.118 0.000 0.859 312 N CB 1.292 39.717 38.487 -0.103 0.000 0.982 312 N HN 0.508 nan 8.380 nan 0.000 0.493 313 G N 1.045 109.810 108.800 -0.058 0.000 2.157 313 G HA2 -0.264 3.696 3.960 0.001 0.000 0.248 313 G HA3 -0.264 3.696 3.960 0.001 0.000 0.248 313 G C -0.128 174.752 174.900 -0.033 0.000 0.979 313 G CA -0.172 44.915 45.100 -0.021 0.000 0.650 313 G HN 0.377 nan 8.290 nan 0.000 0.529 314 N N 0.407 119.072 118.700 -0.058 0.000 2.493 314 N HA 0.528 5.269 4.740 0.001 0.000 0.275 314 N C 0.344 175.800 175.510 -0.090 0.000 1.186 314 N CA 0.173 53.185 53.050 -0.063 0.000 0.978 314 N CB 0.593 39.039 38.487 -0.068 0.000 1.184 314 N HN 0.096 nan 8.380 nan 0.000 0.487 315 T N 1.339 115.834 114.554 -0.098 0.000 2.916 315 T HA 0.243 4.594 4.350 0.001 0.000 0.303 315 T C -0.073 174.484 174.700 -0.238 0.000 1.025 315 T CA 0.197 62.190 62.100 -0.179 0.000 1.142 315 T CB -0.058 68.726 68.868 -0.139 0.000 0.947 315 T HN 0.294 nan 8.240 nan 0.000 0.544 316 I N 2.401 122.730 120.570 -0.401 0.000 2.582 316 I HA 0.510 4.681 4.170 0.001 0.000 0.292 316 I C -1.634 174.024 176.117 -0.765 0.000 1.066 316 I CA -1.273 59.731 61.300 -0.494 0.000 1.053 316 I CB 1.663 39.342 38.000 -0.536 0.000 1.241 316 I HN 0.667 nan 8.210 nan 0.000 0.421 317 W N 6.592 127.611 121.300 -0.468 0.000 2.391 317 W HA 0.483 5.144 4.660 0.001 0.000 0.311 317 W C -1.067 175.143 176.519 -0.515 0.000 1.087 317 W CA -0.349 56.781 57.345 -0.359 0.000 1.209 317 W CB 1.278 30.646 29.460 -0.154 0.000 1.273 317 W HN 0.171 nan 8.180 nan 0.000 0.482 318 F N 3.954 123.971 119.950 0.112 0.000 2.404 318 F HA 0.326 4.854 4.527 0.001 0.000 0.354 318 F C 0.515 176.396 175.800 0.136 0.000 1.122 318 F CA -0.882 57.117 58.000 -0.001 0.000 1.080 318 F CB 0.522 39.378 39.000 -0.240 0.000 1.131 318 F HN 0.210 nan 8.300 nan 0.000 0.471 319 N N 5.263 124.099 118.700 0.227 0.000 2.487 319 N HA 0.262 5.003 4.740 0.001 0.000 0.292 319 N C -1.817 173.737 175.510 0.072 0.000 1.108 319 N CA -1.686 51.459 53.050 0.159 0.000 0.956 319 N CB 1.443 39.982 38.487 0.086 0.000 1.176 319 N HN 0.214 nan 8.380 nan 0.000 0.484 320 P HA -0.178 nan 4.420 nan 0.000 0.215 320 P C 0.944 178.107 177.300 -0.227 0.000 1.153 320 P CA 1.463 64.579 63.100 0.026 0.000 0.853 320 P CB 0.290 32.225 31.700 0.391 0.000 0.788 321 E N 0.186 120.334 120.200 -0.086 0.000 2.401 321 E HA -0.171 4.180 4.350 0.001 0.000 0.199 321 E C 0.563 177.075 176.600 -0.148 0.000 1.023 321 E CA 1.044 57.376 56.400 -0.115 0.000 0.859 321 E CB -0.844 28.841 29.700 -0.025 0.000 0.780 321 E HN 0.260 nan 8.360 nan 0.000 0.523 322 D N 0.558 120.870 120.400 -0.147 0.000 2.349 322 D HA 0.134 4.775 4.640 0.001 0.000 0.214 322 D C -0.005 176.168 176.300 -0.212 0.000 1.063 322 D CA 0.113 54.045 54.000 -0.112 0.000 0.847 322 D CB 0.625 41.418 40.800 -0.013 0.000 0.933 322 D HN 0.012 nan 8.370 nan 0.000 0.513 323 S N -0.237 115.177 115.700 -0.477 0.000 2.747 323 S HA 0.432 4.903 4.470 0.001 0.000 0.300 323 S C 0.518 174.659 174.600 -0.765 0.000 1.121 323 S CA -0.789 56.966 58.200 -0.742 0.000 0.995 323 S CB 1.891 64.186 63.200 -1.509 0.000 1.113 323 S HN -0.047 nan 8.310 nan 0.000 0.547 324 R N 0.962 121.129 120.500 -0.554 0.000 4.138 324 R HA 0.240 4.581 4.340 0.001 0.000 0.206 324 R C -1.286 174.830 176.300 -0.308 0.000 1.667 324 R CA 0.008 55.961 56.100 -0.245 0.000 1.481 324 R CB -0.424 29.960 30.300 0.140 0.000 1.388 324 R HN 0.275 nan 8.270 nan 0.000 0.776 325 F N 1.686 120.979 119.950 -1.095 0.000 2.361 325 F HA 0.412 4.940 4.527 0.001 0.000 0.364 325 F C -0.022 174.978 175.800 -1.334 0.000 1.120 325 F CA -1.488 55.648 58.000 -1.439 0.000 1.102 325 F CB 0.206 37.813 39.000 -2.323 0.000 1.183 325 F HN 0.050 nan 8.300 nan 0.000 0.476 326 F N 0.606 120.614 119.950 0.098 0.000 2.613 326 F HA 0.600 5.128 4.527 0.001 0.000 0.314 326 F C -0.217 175.847 175.800 0.440 0.000 1.075 326 F CA -1.018 57.131 58.000 0.248 0.000 0.945 326 F CB 2.044 41.107 39.000 0.105 0.000 1.310 326 F HN 0.260 nan 8.300 nan 0.000 0.467 327 E N 0.108 120.660 120.200 0.586 0.000 2.369 327 E HA 0.425 4.775 4.350 0.001 0.000 0.270 327 E C -2.105 174.737 176.600 0.403 0.000 0.909 327 E CA -1.072 55.603 56.400 0.458 0.000 0.775 327 E CB 3.309 33.212 29.700 0.339 0.000 1.270 327 E HN 0.543 nan 8.360 nan 0.000 0.445 328 Y N 1.586 122.003 120.300 0.196 0.000 2.317 328 Y HA 0.212 4.763 4.550 0.002 0.000 0.325 328 Y C -0.953 175.038 175.900 0.151 0.000 1.066 328 Y CA -0.847 57.343 58.100 0.150 0.000 1.203 328 Y CB 0.676 39.207 38.460 0.118 0.000 1.127 328 Y HN 0.558 nan 8.280 nan 0.000 0.451 329 K N 2.798 123.026 120.400 -0.287 0.000 3.150 329 K HA -0.151 4.170 4.320 0.001 0.000 0.267 329 K C -0.290 176.337 176.600 0.045 0.000 1.028 329 K CA 1.010 57.165 56.287 -0.219 0.000 0.753 329 K CB -1.382 30.855 32.500 -0.438 0.000 1.288 329 K HN 0.619 nan 8.250 nan 0.000 0.473 330 S N 0.099 115.834 115.700 0.057 0.000 2.584 330 S HA 0.393 4.864 4.470 0.001 0.000 0.270 330 S C -0.103 174.563 174.600 0.110 0.000 1.346 330 S CA -0.288 57.931 58.200 0.032 0.000 1.018 330 S CB 0.278 63.432 63.200 -0.077 0.000 0.899 330 S HN 0.372 nan 8.310 nan 0.000 0.542 331 Y N -1.913 118.356 120.300 -0.051 0.000 2.644 331 Y HA 0.814 5.366 4.550 0.003 0.000 0.338 331 Y C -0.058 175.813 175.900 -0.049 0.000 1.119 331 Y CA -0.695 57.378 58.100 -0.045 0.000 1.060 331 Y CB 0.653 39.096 38.460 -0.030 0.000 1.294 331 Y HN 1.065 nan 8.280 nan 0.000 0.472 332 G N -0.405 108.445 108.800 0.084 0.000 2.612 332 G HA2 0.335 4.295 3.960 0.001 0.000 0.686 332 G HA3 0.335 4.295 3.960 0.001 0.000 0.686 332 G C 0.323 175.205 174.900 -0.030 0.000 1.274 332 G CA -0.177 44.915 45.100 -0.013 0.000 0.849 332 G HN 1.668 nan 8.290 nan 0.000 0.595 333 A N -0.467 122.338 122.820 -0.026 0.000 2.121 333 A HA 0.369 4.689 4.320 0.001 0.000 0.218 333 A C 2.512 180.061 177.584 -0.060 0.000 1.154 333 A CA 2.406 54.428 52.037 -0.025 0.000 0.679 333 A CB -0.448 18.548 19.000 -0.007 0.000 0.795 333 A HN 2.287 nan 8.150 nan 0.000 0.458 334 G N -1.120 107.614 108.800 -0.111 0.000 2.880 334 G HA2 0.398 4.359 3.960 0.001 0.000 0.209 334 G HA3 0.398 4.359 3.960 0.001 0.000 0.209 334 G C 0.598 175.372 174.900 -0.210 0.000 1.157 334 G CA 0.570 45.560 45.100 -0.183 0.000 0.779 334 G HN 0.733 nan 8.290 nan 0.000 0.539 335 A N 0.153 122.876 122.820 -0.161 0.000 2.363 335 A HA 0.803 5.124 4.320 0.001 0.000 0.270 335 A C 0.115 177.653 177.584 -0.076 0.000 1.121 335 A CA 0.336 52.290 52.037 -0.137 0.000 0.800 335 A CB 0.758 19.703 19.000 -0.091 0.000 1.052 335 A HN 1.142 nan 8.150 nan 0.000 0.493 336 A N 1.814 124.598 122.820 -0.061 0.000 2.547 336 A HA 0.620 4.941 4.320 0.001 0.000 0.297 336 A C -1.169 176.426 177.584 0.019 0.000 1.056 336 A CA -0.399 51.628 52.037 -0.016 0.000 0.688 336 A CB 1.394 20.384 19.000 -0.017 0.000 1.282 336 A HN 1.173 nan 8.150 nan 0.000 0.400 337 V N 2.554 122.490 119.914 0.037 0.000 2.357 337 V HA 0.765 4.885 4.120 0.001 0.000 0.284 337 V C 0.272 176.407 176.094 0.068 0.000 1.018 337 V CA 0.430 62.769 62.300 0.064 0.000 0.841 337 V CB 0.672 32.530 31.823 0.058 0.000 0.991 337 V HN 1.454 nan 8.190 nan 0.000 0.437 338 S N 3.819 119.573 115.700 0.090 0.000 2.703 338 S HA 0.405 4.876 4.470 0.001 0.000 0.273 338 S C 0.689 175.352 174.600 0.104 0.000 1.178 338 S CA -0.335 57.916 58.200 0.085 0.000 0.838 338 S CB 1.565 64.809 63.200 0.074 0.000 1.178 338 S HN 0.660 nan 8.310 nan 0.000 0.494 339 K N 0.192 120.646 120.400 0.090 0.000 2.103 339 K HA -0.116 4.205 4.320 0.001 0.000 0.207 339 K C 0.381 177.048 176.600 0.112 0.000 1.048 339 K CA 1.912 58.254 56.287 0.091 0.000 0.930 339 K CB -0.695 31.847 32.500 0.070 0.000 0.716 339 K HN 0.562 nan 8.250 nan 0.000 0.444 340 D N 0.909 121.385 120.400 0.127 0.000 2.349 340 D HA 0.017 4.658 4.640 0.001 0.000 0.224 340 D C 0.022 176.483 176.300 0.268 0.000 1.029 340 D CA 0.443 54.547 54.000 0.173 0.000 0.879 340 D CB 0.239 41.139 40.800 0.166 0.000 0.906 340 D HN 0.229 nan 8.370 nan 0.000 0.528 341 R N 0.890 121.532 120.500 0.237 0.000 2.629 341 R HA 0.275 4.616 4.340 0.001 0.000 0.275 341 R C -0.526 175.940 176.300 0.277 0.000 1.719 341 R CA -0.635 55.657 56.100 0.320 0.000 1.472 341 R CB 1.118 31.559 30.300 0.235 0.000 1.237 341 R HN -0.181 nan 8.270 nan 0.000 0.589 342 R N 1.365 122.023 120.500 0.263 0.000 2.585 342 R HA 0.006 4.346 4.340 0.001 0.000 0.275 342 R C 0.114 176.661 176.300 0.411 0.000 1.018 342 R CA 0.524 56.810 56.100 0.310 0.000 1.072 342 R CB 0.436 30.936 30.300 0.333 0.000 0.953 342 R HN 0.199 nan 8.270 nan 0.000 0.419 343 Q N 2.538 122.543 119.800 0.341 0.000 2.309 343 Q HA 0.332 4.673 4.340 0.001 0.000 0.264 343 Q C -0.356 175.813 176.000 0.282 0.000 1.008 343 Q CA -0.694 55.296 55.803 0.312 0.000 0.853 343 Q CB 2.037 30.907 28.738 0.221 0.000 1.314 343 Q HN 0.458 nan 8.270 nan 0.000 0.448 344 L N 1.581 122.980 121.223 0.294 0.000 2.417 344 L HA 0.281 4.622 4.340 0.001 0.000 0.268 344 L C 1.119 178.133 176.870 0.240 0.000 1.158 344 L CA -0.368 54.568 54.840 0.160 0.000 0.819 344 L CB 0.559 42.660 42.059 0.070 0.000 1.112 344 L HN 0.702 nan 8.230 nan 0.000 0.458 345 T N -2.921 111.701 114.554 0.113 0.000 2.788 345 T HA 0.072 4.423 4.350 0.001 0.000 0.287 345 T C 0.751 175.505 174.700 0.090 0.000 1.007 345 T CA -0.802 61.378 62.100 0.134 0.000 1.005 345 T CB 0.955 69.863 68.868 0.067 0.000 1.012 345 T HN 0.508 nan 8.240 nan 0.000 0.530 346 D N 0.767 121.254 120.400 0.146 0.000 2.149 346 D HA -0.091 4.550 4.640 0.001 0.000 0.198 346 D C 2.342 178.609 176.300 -0.055 0.000 0.990 346 D CA 1.631 55.670 54.000 0.066 0.000 0.839 346 D CB -0.727 40.158 40.800 0.143 0.000 0.948 346 D HN 0.731 nan 8.370 nan 0.000 0.460 347 A N 0.981 123.795 122.820 -0.010 0.000 1.877 347 A HA -0.232 4.089 4.320 0.001 0.000 0.216 347 A C 2.169 179.731 177.584 -0.037 0.000 1.186 347 A CA 1.466 53.492 52.037 -0.019 0.000 0.620 347 A CB -0.659 18.340 19.000 -0.003 0.000 0.822 347 A HN 0.208 nan 8.150 nan 0.000 0.443 348 Q N -0.649 119.129 119.800 -0.037 0.000 2.124 348 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 348 Q C 2.340 178.367 176.000 0.045 0.000 0.977 348 Q CA 1.266 57.065 55.803 -0.007 0.000 0.850 348 Q CB -0.389 28.333 28.738 -0.027 0.000 0.901 348 Q HN 0.683 nan 8.270 nan 0.000 0.429 349 A N 1.068 123.796 122.820 -0.152 0.000 1.972 349 A HA -0.083 4.238 4.320 0.001 0.000 0.219 349 A C 2.245 179.785 177.584 -0.074 0.000 1.169 349 A CA 1.409 53.270 52.037 -0.293 0.000 0.635 349 A CB -0.626 17.607 19.000 -1.278 0.000 0.810 349 A HN 0.386 nan 8.150 nan 0.000 0.446 350 A N -0.492 122.282 122.820 -0.076 0.000 2.121 350 A HA -0.059 4.262 4.320 0.001 0.000 0.218 350 A C 1.687 179.262 177.584 -0.015 0.000 1.154 350 A CA 1.335 53.353 52.037 -0.032 0.000 0.679 350 A CB -0.260 18.721 19.000 -0.031 0.000 0.795 350 A HN 0.420 nan 8.150 nan 0.000 0.458 351 E N -1.092 119.099 120.200 -0.015 0.000 2.427 351 E HA -0.062 4.288 4.350 0.001 0.000 0.196 351 E C -0.183 176.279 176.600 -0.230 0.000 1.028 351 E CA 0.591 56.921 56.400 -0.116 0.000 0.864 351 E CB -0.197 29.383 29.700 -0.202 0.000 0.813 351 E HN 0.830 nan 8.360 nan 0.000 0.514 352 Y N 0.915 121.237 120.300 0.037 0.000 2.756 352 Y HA 0.082 4.633 4.550 0.001 0.000 0.300 352 Y C 0.845 176.714 175.900 -0.051 0.000 1.113 352 Y CA -0.471 57.641 58.100 0.020 0.000 1.291 352 Y CB -0.142 38.364 38.460 0.076 0.000 1.175 352 Y HN -0.167 nan 8.280 nan 0.000 0.534 353 T N -3.580 110.965 114.554 -0.015 0.000 2.860 353 T HA -0.013 4.338 4.350 0.001 0.000 0.299 353 T C 1.334 175.950 174.700 -0.139 0.000 1.045 353 T CA -0.521 61.551 62.100 -0.048 0.000 1.071 353 T CB 1.354 70.186 68.868 -0.061 0.000 0.985 353 T HN 0.489 nan 8.240 nan 0.000 0.537 354 Q N 0.581 120.288 119.800 -0.155 0.000 2.135 354 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 354 Q C 2.357 178.171 176.000 -0.310 0.000 0.981 354 Q CA 1.863 57.495 55.803 -0.285 0.000 0.856 354 Q CB -0.464 28.055 28.738 -0.364 0.000 0.902 354 Q HN 0.834 nan 8.270 nan 0.000 0.425 355 S N -0.117 115.445 115.700 -0.230 0.000 2.356 355 S HA -0.152 4.319 4.470 0.001 0.000 0.223 355 S C 1.774 176.266 174.600 -0.181 0.000 1.032 355 S CA 1.384 59.467 58.200 -0.194 0.000 1.005 355 S CB -0.051 63.068 63.200 -0.135 0.000 0.867 355 S HN 0.372 nan 8.310 nan 0.000 0.449 356 K N 0.360 120.645 120.400 -0.193 0.000 2.062 356 K HA 0.012 4.332 4.320 0.001 0.000 0.205 356 K C 2.142 178.493 176.600 -0.415 0.000 1.051 356 K CA 1.340 57.509 56.287 -0.196 0.000 0.941 356 K CB -0.525 31.891 32.500 -0.140 0.000 0.719 356 K HN 0.302 nan 8.250 nan 0.000 0.440 357 V N 2.017 121.534 119.914 -0.661 0.000 2.358 357 V HA -0.185 3.936 4.120 0.001 0.000 0.246 357 V C 2.124 178.007 176.094 -0.351 0.000 1.047 357 V CA 1.515 63.277 62.300 -0.897 0.000 1.035 357 V CB -0.358 31.101 31.823 -0.607 0.000 0.658 357 V HN 0.257 nan 8.190 nan 0.000 0.452 358 L N -0.777 120.301 121.223 -0.241 0.000 2.529 358 L HA 0.360 4.701 4.340 0.001 0.000 0.223 358 L C 1.711 178.586 176.870 0.009 0.000 1.113 358 L CA 0.631 55.426 54.840 -0.075 0.000 0.861 358 L CB -0.799 41.121 42.059 -0.231 0.000 1.012 358 L HN 0.522 nan 8.230 nan 0.000 0.461 359 G N 2.427 111.197 108.800 -0.050 0.000 2.591 359 G HA2 -0.461 3.500 3.960 0.001 0.000 0.298 359 G HA3 -0.461 3.500 3.960 0.001 0.000 0.298 359 G C 0.462 175.367 174.900 0.008 0.000 1.195 359 G CA 0.664 45.763 45.100 -0.002 0.000 0.989 359 G HN 0.554 nan 8.290 nan 0.000 0.551 360 D N -0.350 120.077 120.400 0.045 0.000 2.378 360 D HA 0.154 4.795 4.640 0.001 0.000 0.227 360 D C 0.699 177.068 176.300 0.114 0.000 1.012 360 D CA 0.817 54.846 54.000 0.049 0.000 0.905 360 D CB -0.057 40.766 40.800 0.039 0.000 0.895 360 D HN 0.492 nan 8.370 nan 0.000 0.532 361 W N 1.437 122.676 121.300 -0.101 0.000 2.349 361 W HA 0.519 5.180 4.660 0.002 0.000 0.309 361 W C -1.005 175.411 176.519 -0.172 0.000 1.083 361 W CA -1.160 56.113 57.345 -0.120 0.000 1.224 361 W CB 1.301 30.692 29.460 -0.115 0.000 1.256 361 W HN -0.320 nan 8.180 nan 0.000 0.461 362 T N 8.966 123.311 114.554 -0.348 0.000 2.874 362 T HA 0.274 4.624 4.350 0.001 0.000 0.321 362 T C -2.487 171.732 174.700 -0.802 0.000 1.075 362 T CA -1.243 60.511 62.100 -0.577 0.000 0.966 362 T CB 0.857 69.558 68.868 -0.278 0.000 1.001 362 T HN 0.118 nan 8.240 nan 0.000 0.476 363 P HA 0.190 nan 4.420 nan 0.000 0.263 363 P C -0.175 176.787 177.300 -0.563 0.000 1.195 363 P CA 0.034 62.410 63.100 -1.207 0.000 0.762 363 P CB 0.301 30.886 31.700 -1.860 0.000 0.799 364 T N 0.884 115.387 114.554 -0.086 0.000 2.900 364 T HA 0.609 4.960 4.350 0.001 0.000 0.303 364 T C -0.551 174.293 174.700 0.239 0.000 1.142 364 T CA -0.973 61.193 62.100 0.108 0.000 1.007 364 T CB 0.726 69.600 68.868 0.009 0.000 1.156 364 T HN 0.033 nan 8.240 nan 0.000 0.490 365 L N 2.124 123.438 121.223 0.151 0.000 2.379 365 L HA 0.533 4.873 4.340 0.001 0.000 0.269 365 L C -1.592 175.206 176.870 -0.121 0.000 1.084 365 L CA -2.014 52.820 54.840 -0.009 0.000 0.802 365 L CB 0.247 42.275 42.059 -0.051 0.000 1.175 365 L HN 0.601 nan 8.230 nan 0.000 0.448 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.922 63.100 -0.296 0.000 0.800 366 P CB 0.000 31.464 31.700 -0.394 0.000 0.726