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 1y8h_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.062 176.094 -0.053 0.000 1.182 1 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 1 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 2 Q N 3.707 123.479 119.800 -0.046 0.000 2.330 2 Q HA 0.288 4.628 4.340 0.000 0.000 0.279 2 Q C -0.121 175.847 176.000 -0.054 0.000 1.024 2 Q CA -0.155 55.617 55.803 -0.052 0.000 0.900 2 Q CB 1.855 30.567 28.738 -0.042 0.000 1.221 2 Q HN 0.584 nan 8.270 nan 0.000 0.396 3 L N 1.634 122.817 121.223 -0.066 0.000 2.121 3 L HA 0.268 4.608 4.340 0.000 0.000 0.200 3 L C 1.193 178.033 176.870 -0.051 0.000 1.077 3 L CA 0.955 55.757 54.840 -0.064 0.000 0.766 3 L CB -2.015 39.992 42.059 -0.086 0.000 0.931 3 L HN 0.929 nan 8.230 nan 0.000 0.452 4 S N -2.228 113.441 115.700 -0.051 0.000 2.690 4 S HA 0.437 4.907 4.470 0.000 0.000 0.264 4 S C 0.450 175.027 174.600 -0.039 0.000 1.040 4 S CA -0.034 58.143 58.200 -0.040 0.000 0.869 4 S CB 0.157 63.336 63.200 -0.036 0.000 1.132 4 S HN 0.303 nan 8.310 nan 0.000 0.474 5 G N 0.699 109.481 108.800 -0.031 0.000 2.395 5 G HA2 0.002 3.962 3.960 0.000 0.000 0.214 5 G HA3 0.002 3.962 3.960 0.000 0.000 0.214 5 G C 1.008 175.892 174.900 -0.026 0.000 1.177 5 G CA 1.043 46.127 45.100 -0.027 0.000 0.794 5 G HN 0.786 nan 8.290 nan 0.000 0.532 6 E N 0.407 120.593 120.200 -0.024 0.000 2.072 6 E HA -0.093 4.257 4.350 0.000 0.000 0.190 6 E C 2.292 178.876 176.600 -0.027 0.000 0.982 6 E CA 0.771 57.159 56.400 -0.021 0.000 0.803 6 E CB -0.031 29.659 29.700 -0.018 0.000 0.755 6 E HN 0.551 nan 8.360 nan 0.000 0.453 7 E N 0.885 121.063 120.200 -0.036 0.000 2.013 7 E HA -0.254 4.096 4.350 0.000 0.000 0.202 7 E C 2.190 178.755 176.600 -0.058 0.000 1.018 7 E CA 1.351 57.722 56.400 -0.048 0.000 0.834 7 E CB -0.215 29.450 29.700 -0.059 0.000 0.770 7 E HN 0.088 nan 8.360 nan 0.000 0.459 8 K N 0.580 120.939 120.400 -0.069 0.000 2.127 8 K HA -0.290 4.030 4.320 0.000 0.000 0.212 8 K C 2.114 178.681 176.600 -0.056 0.000 1.050 8 K CA 1.567 57.806 56.287 -0.081 0.000 0.929 8 K CB -0.220 32.237 32.500 -0.071 0.000 0.715 8 K HN 0.157 nan 8.250 nan 0.000 0.457 9 A N 0.570 123.371 122.820 -0.031 0.000 1.940 9 A HA -0.121 4.199 4.320 0.000 0.000 0.219 9 A C 2.254 179.840 177.584 0.002 0.000 1.176 9 A CA 1.999 54.030 52.037 -0.010 0.000 0.631 9 A CB -0.659 18.338 19.000 -0.005 0.000 0.814 9 A HN 0.525 nan 8.150 nan 0.000 0.446 10 A N -0.978 121.840 122.820 -0.004 0.000 2.016 10 A HA 0.189 4.509 4.320 0.000 0.000 0.217 10 A C 2.131 179.741 177.584 0.044 0.000 1.162 10 A CA 1.308 53.355 52.037 0.016 0.000 0.662 10 A CB -0.518 18.485 19.000 0.005 0.000 0.812 10 A HN 0.314 nan 8.150 nan 0.000 0.450 11 V N 0.163 120.074 119.914 -0.005 0.000 2.379 11 V HA -0.188 3.932 4.120 0.000 0.000 0.245 11 V C 2.429 178.554 176.094 0.052 0.000 1.044 11 V CA 1.762 64.042 62.300 -0.034 0.000 1.036 11 V CB -0.570 31.088 31.823 -0.275 0.000 0.664 11 V HN 0.581 nan 8.190 nan 0.000 0.453 12 L N 0.034 121.262 121.223 0.009 0.000 2.313 12 L HA 0.006 4.346 4.340 0.000 0.000 0.214 12 L C 2.544 179.499 176.870 0.142 0.000 1.119 12 L CA 1.082 55.954 54.840 0.054 0.000 0.809 12 L CB -0.702 41.367 42.059 0.017 0.000 0.933 12 L HN 0.343 nan 8.230 nan 0.000 0.449 13 A N -0.208 122.674 122.820 0.104 0.000 2.119 13 A HA -0.114 4.206 4.320 0.000 0.000 0.217 13 A C 2.127 179.765 177.584 0.089 0.000 1.153 13 A CA 1.066 53.158 52.037 0.091 0.000 0.692 13 A CB -0.191 18.843 19.000 0.057 0.000 0.799 13 A HN 0.328 nan 8.150 nan 0.000 0.458 14 L N -2.134 119.165 121.223 0.126 0.000 2.253 14 L HA 0.159 4.499 4.340 0.000 0.000 0.205 14 L C 1.977 178.905 176.870 0.096 0.000 1.078 14 L CA 0.901 55.754 54.840 0.022 0.000 0.805 14 L CB -0.558 41.517 42.059 0.027 0.000 0.963 14 L HN 0.646 nan 8.230 nan 0.000 0.459 15 W N 0.608 121.944 121.300 0.060 0.000 2.424 15 W HA -0.220 4.440 4.660 0.000 0.000 0.264 15 W C 1.332 177.905 176.519 0.090 0.000 1.229 15 W CA 1.300 58.695 57.345 0.084 0.000 1.208 15 W CB 0.143 29.647 29.460 0.073 0.000 1.127 15 W HN 0.303 nan 8.180 nan 0.000 0.588 16 D N -0.148 120.352 120.400 0.166 0.000 2.144 16 D HA -0.124 4.516 4.640 0.000 0.000 0.200 16 D C 1.728 178.050 176.300 0.037 0.000 0.978 16 D CA 1.438 55.501 54.000 0.105 0.000 0.833 16 D CB -0.183 40.686 40.800 0.116 0.000 0.961 16 D HN 0.172 nan 8.370 nan 0.000 0.470 17 K N 0.071 120.504 120.400 0.055 0.000 2.444 17 K HA 0.118 4.438 4.320 0.000 0.000 0.193 17 K C -0.047 176.637 176.600 0.140 0.000 1.024 17 K CA -0.066 56.294 56.287 0.121 0.000 1.077 17 K CB 1.016 33.657 32.500 0.236 0.000 0.833 17 K HN -0.040 nan 8.250 nan 0.000 0.517 18 V N 2.871 122.752 119.914 -0.055 0.000 2.508 18 V HA -0.018 4.102 4.120 0.000 0.000 0.281 18 V C 0.526 176.455 176.094 -0.274 0.000 1.041 18 V CA -0.409 61.758 62.300 -0.222 0.000 1.016 18 V CB 0.794 32.172 31.823 -0.743 0.000 0.984 18 V HN 0.225 nan 8.190 nan 0.000 0.478 19 N N 4.385 122.951 118.700 -0.224 0.000 3.331 19 N HA 0.071 4.811 4.740 0.000 0.000 0.303 19 N C 1.215 176.614 175.510 -0.186 0.000 1.326 19 N CA -0.014 52.927 53.050 -0.181 0.000 1.207 19 N CB -0.178 38.219 38.487 -0.151 0.000 1.477 19 N HN 0.729 nan 8.380 nan 0.000 0.541 20 E N 0.486 120.568 120.200 -0.196 0.000 2.722 20 E HA -0.404 3.946 4.350 0.000 0.000 0.245 20 E C 0.921 177.469 176.600 -0.087 0.000 1.004 20 E CA 2.229 58.557 56.400 -0.120 0.000 1.405 20 E CB -0.310 29.373 29.700 -0.029 0.000 1.325 20 E HN 0.682 nan 8.360 nan 0.000 0.479 21 E N 0.139 120.297 120.200 -0.070 0.000 2.130 21 E HA -0.234 4.116 4.350 0.000 0.000 0.196 21 E C 2.020 178.581 176.600 -0.066 0.000 0.998 21 E CA 1.617 57.983 56.400 -0.056 0.000 0.806 21 E CB 0.060 29.730 29.700 -0.049 0.000 0.738 21 E HN 0.351 nan 8.360 nan 0.000 0.459 22 E N -0.521 119.623 120.200 -0.094 0.000 2.075 22 E HA -0.067 4.283 4.350 0.000 0.000 0.190 22 E C 2.279 178.789 176.600 -0.150 0.000 0.969 22 E CA 0.525 56.868 56.400 -0.096 0.000 0.815 22 E CB 0.136 29.788 29.700 -0.080 0.000 0.776 22 E HN 0.095 nan 8.360 nan 0.000 0.457 23 V N 1.418 121.179 119.914 -0.254 0.000 2.332 23 V HA -0.217 3.903 4.120 0.000 0.000 0.248 23 V C 2.333 178.318 176.094 -0.183 0.000 1.055 23 V CA 2.215 64.317 62.300 -0.329 0.000 1.038 23 V CB -0.814 30.782 31.823 -0.377 0.000 0.651 23 V HN 0.412 nan 8.190 nan 0.000 0.450 24 G N -0.743 107.987 108.800 -0.117 0.000 2.464 24 G HA2 -0.036 3.924 3.960 0.000 0.000 0.217 24 G HA3 -0.036 3.924 3.960 0.000 0.000 0.217 24 G C 1.535 176.415 174.900 -0.032 0.000 1.138 24 G CA 0.725 45.792 45.100 -0.054 0.000 0.793 24 G HN 0.591 nan 8.290 nan 0.000 0.539 25 G N 0.254 109.032 108.800 -0.038 0.000 2.464 25 G HA2 -0.050 3.910 3.960 0.000 0.000 0.217 25 G HA3 -0.050 3.910 3.960 0.000 0.000 0.217 25 G C 1.429 176.319 174.900 -0.017 0.000 1.138 25 G CA 0.950 46.039 45.100 -0.018 0.000 0.793 25 G HN 0.534 nan 8.290 nan 0.000 0.539 26 E N 0.188 120.371 120.200 -0.027 0.000 2.250 26 E HA 0.215 4.565 4.350 0.000 0.000 0.192 26 E C 2.540 179.130 176.600 -0.017 0.000 0.986 26 E CA 0.609 57.002 56.400 -0.013 0.000 0.849 26 E CB -0.043 29.668 29.700 0.018 0.000 0.797 26 E HN 0.294 nan 8.360 nan 0.000 0.482 27 A N 0.825 123.627 122.820 -0.030 0.000 1.929 27 A HA -0.067 4.253 4.320 0.000 0.000 0.216 27 A C 2.009 179.595 177.584 0.004 0.000 1.176 27 A CA 0.665 52.688 52.037 -0.023 0.000 0.628 27 A CB -0.337 18.630 19.000 -0.055 0.000 0.816 27 A HN 0.337 nan 8.150 nan 0.000 0.444 28 L N -0.287 120.940 121.223 0.006 0.000 2.095 28 L HA 0.105 4.446 4.340 0.000 0.000 0.204 28 L C 2.500 179.355 176.870 -0.025 0.000 1.080 28 L CA 1.878 56.722 54.840 0.005 0.000 0.759 28 L CB -0.842 41.230 42.059 0.022 0.000 0.914 28 L HN 0.323 nan 8.230 nan 0.000 0.439 29 G N -1.153 107.636 108.800 -0.019 0.000 2.418 29 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 29 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 29 G C 1.735 176.614 174.900 -0.035 0.000 1.158 29 G CA 0.754 45.838 45.100 -0.027 0.000 0.771 29 G HN 0.224 nan 8.290 nan 0.000 0.545 30 R N -0.488 119.996 120.500 -0.027 0.000 2.105 30 R HA 0.022 4.362 4.340 0.000 0.000 0.239 30 R C 2.451 178.725 176.300 -0.044 0.000 1.135 30 R CA 0.936 57.013 56.100 -0.037 0.000 0.967 30 R CB -0.698 29.592 30.300 -0.017 0.000 0.861 30 R HN 0.408 nan 8.270 nan 0.000 0.442 31 L N -0.083 121.144 121.223 0.006 0.000 2.093 31 L HA -0.034 4.306 4.340 0.000 0.000 0.208 31 L C 1.676 178.540 176.870 -0.010 0.000 1.085 31 L CA 1.579 56.459 54.840 0.068 0.000 0.755 31 L CB -0.176 41.940 42.059 0.095 0.000 0.904 31 L HN 0.186 nan 8.230 nan 0.000 0.435 32 L N -1.792 119.402 121.223 -0.049 0.000 2.201 32 L HA -0.138 4.202 4.340 0.000 0.000 0.212 32 L C 2.243 179.057 176.870 -0.093 0.000 1.105 32 L CA 0.573 55.375 54.840 -0.064 0.000 0.775 32 L CB -0.417 41.607 42.059 -0.058 0.000 0.913 32 L HN 0.148 nan 8.230 nan 0.000 0.440 33 V N -1.150 118.700 119.914 -0.108 0.000 2.379 33 V HA -0.141 3.979 4.120 0.000 0.000 0.243 33 V C 2.306 178.273 176.094 -0.211 0.000 1.035 33 V CA 0.992 63.217 62.300 -0.125 0.000 1.035 33 V CB 0.234 31.998 31.823 -0.098 0.000 0.673 33 V HN 0.140 nan 8.190 nan 0.000 0.457 34 V N -1.295 118.419 119.914 -0.332 0.000 2.379 34 V HA -0.129 3.991 4.120 0.000 0.000 0.245 34 V C 0.844 176.436 176.094 -0.836 0.000 1.044 34 V CA 1.387 63.325 62.300 -0.604 0.000 1.036 34 V CB -0.595 30.712 31.823 -0.860 0.000 0.664 34 V HN 0.610 nan 8.190 nan 0.000 0.453 35 Y N 0.809 120.863 120.300 -0.411 0.000 2.837 35 Y HA 0.386 4.936 4.550 0.000 0.000 0.356 35 Y C -1.580 173.765 175.900 -0.924 0.000 1.035 35 Y CA -2.998 54.500 58.100 -1.003 0.000 1.165 35 Y CB 0.231 38.033 38.460 -1.096 0.000 1.147 35 Y HN 0.144 nan 8.280 nan 0.000 0.628 36 P HA -0.179 nan 4.420 nan 0.000 0.229 36 P C 0.659 177.961 177.300 0.003 0.000 1.150 36 P CA 1.337 64.356 63.100 -0.135 0.000 0.765 36 P CB -0.078 31.616 31.700 -0.010 0.000 0.783 37 W N 0.483 121.879 121.300 0.158 0.000 3.047 37 W HA 0.116 4.776 4.660 0.000 0.000 0.250 37 W C 1.421 178.071 176.519 0.219 0.000 1.314 37 W CA 1.138 58.572 57.345 0.148 0.000 1.540 37 W CB -1.963 27.575 29.460 0.129 0.000 1.127 37 W HN -0.102 nan 8.180 nan 0.000 0.679 38 T N -2.454 112.134 114.554 0.057 0.000 3.088 38 T HA -0.016 4.334 4.350 0.000 0.000 0.259 38 T C 1.520 176.472 174.700 0.420 0.000 1.122 38 T CA 0.811 63.105 62.100 0.323 0.000 1.095 38 T CB -0.314 68.639 68.868 0.142 0.000 0.930 38 T HN 0.357 nan 8.240 nan 0.000 0.508 39 Q N 0.806 120.749 119.800 0.238 0.000 2.181 39 Q HA -0.063 4.277 4.340 0.000 0.000 0.205 39 Q C 2.429 178.552 176.000 0.204 0.000 0.980 39 Q CA 1.098 57.033 55.803 0.219 0.000 0.862 39 Q CB -0.246 28.560 28.738 0.113 0.000 0.905 39 Q HN 0.543 nan 8.270 nan 0.000 0.429 40 R N -0.165 120.416 120.500 0.134 0.000 2.200 40 R HA -0.156 4.184 4.340 0.000 0.000 0.234 40 R C 1.002 177.135 176.300 -0.279 0.000 1.127 40 R CA 1.161 57.212 56.100 -0.083 0.000 0.989 40 R CB -0.012 30.181 30.300 -0.179 0.000 0.869 40 R HN 0.196 nan 8.270 nan 0.000 0.459 41 F N -1.374 118.492 119.950 -0.139 0.000 2.776 41 F HA 0.145 4.672 4.527 0.000 0.000 0.300 41 F C 0.199 175.468 175.800 -0.886 0.000 1.116 41 F CA 0.218 57.922 58.000 -0.493 0.000 1.375 41 F CB 0.523 39.135 39.000 -0.647 0.000 1.109 41 F HN -0.085 nan 8.300 nan 0.000 0.585 42 F N -0.923 118.934 119.950 -0.155 0.000 2.818 42 F HA 0.246 4.773 4.527 0.000 0.000 0.369 42 F C 1.091 176.723 175.800 -0.280 0.000 1.327 42 F CA -0.769 56.941 58.000 -0.483 0.000 1.211 42 F CB -0.321 38.188 39.000 -0.818 0.000 1.036 42 F HN -0.172 nan 8.300 nan 0.000 0.510 43 D N 0.360 120.737 120.400 -0.039 0.000 2.144 43 D HA -0.152 4.488 4.640 0.000 0.000 0.199 43 D C 2.244 178.598 176.300 0.089 0.000 0.984 43 D CA 1.796 55.813 54.000 0.028 0.000 0.834 43 D CB 0.029 40.824 40.800 -0.008 0.000 0.955 43 D HN 0.328 nan 8.370 nan 0.000 0.465 44 S N -0.274 115.484 115.700 0.095 0.000 2.595 44 S HA -0.089 4.381 4.470 0.000 0.000 0.235 44 S C 1.539 176.357 174.600 0.364 0.000 0.974 44 S CA 0.141 58.450 58.200 0.180 0.000 0.942 44 S CB -0.447 62.847 63.200 0.157 0.000 0.766 44 S HN 0.041 nan 8.310 nan 0.000 0.536 45 F N 2.500 122.504 119.950 0.090 0.000 2.710 45 F HA 0.389 4.916 4.527 0.000 0.000 0.298 45 F C 1.954 177.786 175.800 0.053 0.000 1.137 45 F CA -0.363 57.685 58.000 0.080 0.000 1.444 45 F CB -0.647 38.414 39.000 0.102 0.000 1.111 45 F HN 0.502 nan 8.300 nan 0.000 0.580 46 G N -0.106 108.835 108.800 0.234 0.000 2.516 46 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 46 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 46 G C -0.912 174.055 174.900 0.111 0.000 1.165 46 G CA -0.338 44.842 45.100 0.134 0.000 1.013 46 G HN 0.121 nan 8.290 nan 0.000 0.590 47 D N 1.266 121.715 120.400 0.081 0.000 2.317 47 D HA 0.549 5.189 4.640 0.000 0.000 0.252 47 D C 1.108 177.447 176.300 0.066 0.000 1.174 47 D CA 0.021 54.059 54.000 0.062 0.000 0.866 47 D CB 0.495 41.320 40.800 0.042 0.000 1.127 47 D HN 0.443 nan 8.370 nan 0.000 0.467 48 L N 2.771 124.031 121.223 0.061 0.000 3.229 48 L HA 0.127 4.467 4.340 0.000 0.000 0.286 48 L C 1.899 178.789 176.870 0.034 0.000 1.239 48 L CA -0.266 54.605 54.840 0.053 0.000 1.035 48 L CB 0.279 42.379 42.059 0.068 0.000 1.408 48 L HN 0.245 nan 8.230 nan 0.000 0.593 49 S N 1.525 117.243 115.700 0.030 0.000 2.378 49 S HA -0.199 4.271 4.470 0.000 0.000 0.229 49 S C 0.678 175.286 174.600 0.014 0.000 1.052 49 S CA 2.305 60.518 58.200 0.022 0.000 1.084 49 S CB -0.343 62.869 63.200 0.019 0.000 0.950 49 S HN 0.817 nan 8.310 nan 0.000 0.440 50 N N -0.828 117.878 118.700 0.009 0.000 2.697 50 N HA 0.386 5.126 4.740 0.000 0.000 0.272 50 N C -2.686 172.821 175.510 -0.005 0.000 1.381 50 N CA -1.733 51.317 53.050 -0.000 0.000 0.797 50 N CB 0.827 39.314 38.487 -0.001 0.000 1.523 50 N HN -0.225 nan 8.380 nan 0.000 0.518 51 P HA -0.097 nan 4.420 nan 0.000 0.221 51 P C 1.035 178.326 177.300 -0.015 0.000 1.145 51 P CA 1.497 64.585 63.100 -0.020 0.000 0.795 51 P CB -0.163 31.520 31.700 -0.028 0.000 0.775 52 G N 0.438 109.231 108.800 -0.011 0.000 2.396 52 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 52 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 52 G C 1.804 176.701 174.900 -0.005 0.000 1.166 52 G CA 0.768 45.862 45.100 -0.010 0.000 0.793 52 G HN 0.348 nan 8.290 nan 0.000 0.533 53 A N 0.143 122.964 122.820 0.001 0.000 1.969 53 A HA 0.169 4.489 4.320 0.000 0.000 0.218 53 A C 2.534 180.125 177.584 0.013 0.000 1.169 53 A CA 1.629 53.671 52.037 0.008 0.000 0.635 53 A CB -0.387 18.622 19.000 0.015 0.000 0.810 53 A HN 0.226 nan 8.150 nan 0.000 0.445 54 V N -0.176 119.744 119.914 0.010 0.000 2.346 54 V HA -0.208 3.912 4.120 0.000 0.000 0.244 54 V C 2.611 178.708 176.094 0.004 0.000 1.037 54 V CA 1.776 64.084 62.300 0.014 0.000 1.029 54 V CB -0.615 31.210 31.823 0.003 0.000 0.663 54 V HN 0.468 nan 8.190 nan 0.000 0.454 55 M N 0.744 120.340 119.600 -0.006 0.000 2.175 55 M HA -0.011 4.469 4.480 0.000 0.000 0.264 55 M C 2.142 178.436 176.300 -0.011 0.000 1.063 55 M CA 1.888 57.181 55.300 -0.011 0.000 1.119 55 M CB -1.710 30.880 32.600 -0.016 0.000 1.377 55 M HN 0.418 nan 8.290 nan 0.000 0.415 56 G N 0.175 108.970 108.800 -0.009 0.000 2.985 56 G HA2 -0.085 3.875 3.960 0.000 0.000 0.209 56 G HA3 -0.085 3.875 3.960 0.000 0.000 0.209 56 G C 0.634 175.527 174.900 -0.012 0.000 1.165 56 G CA -0.220 44.873 45.100 -0.012 0.000 0.776 56 G HN 0.384 nan 8.290 nan 0.000 0.541 57 N N 0.957 119.653 118.700 -0.007 0.000 2.497 57 N HA 0.140 4.880 4.740 0.000 0.000 0.268 57 N C -1.543 173.943 175.510 -0.040 0.000 1.171 57 N CA -1.440 51.603 53.050 -0.012 0.000 0.948 57 N CB 2.117 40.614 38.487 0.016 0.000 1.069 57 N HN -0.134 nan 8.380 nan 0.000 0.460 58 P HA -0.059 nan 4.420 nan 0.000 0.216 58 P C 1.051 178.266 177.300 -0.141 0.000 1.153 58 P CA 1.220 64.271 63.100 -0.082 0.000 0.844 58 P CB 0.382 32.038 31.700 -0.073 0.000 0.787 59 K N -0.392 119.855 120.400 -0.254 0.000 2.147 59 K HA -0.058 4.262 4.320 0.000 0.000 0.205 59 K C 1.934 178.263 176.600 -0.453 0.000 1.049 59 K CA 1.145 57.107 56.287 -0.542 0.000 0.936 59 K CB -1.015 30.838 32.500 -1.078 0.000 0.722 59 K HN 0.111 nan 8.250 nan 0.000 0.446 60 V N 1.117 120.917 119.914 -0.191 0.000 2.453 60 V HA -0.186 3.934 4.120 0.000 0.000 0.247 60 V C 2.328 178.442 176.094 0.033 0.000 1.048 60 V CA 1.509 63.831 62.300 0.037 0.000 1.049 60 V CB -0.338 31.524 31.823 0.064 0.000 0.672 60 V HN 0.209 nan 8.190 nan 0.000 0.457 61 K N 0.418 120.808 120.400 -0.017 0.000 2.057 61 K HA -0.057 4.263 4.320 0.000 0.000 0.206 61 K C 2.201 178.798 176.600 -0.005 0.000 1.050 61 K CA 1.451 57.730 56.287 -0.013 0.000 0.935 61 K CB -0.568 31.915 32.500 -0.029 0.000 0.715 61 K HN 0.432 nan 8.250 nan 0.000 0.439 62 A N 0.103 122.911 122.820 -0.021 0.000 1.834 62 A HA -0.254 4.066 4.320 0.000 0.000 0.216 62 A C 2.059 179.680 177.584 0.061 0.000 1.203 62 A CA 2.152 54.186 52.037 -0.005 0.000 0.621 62 A CB -1.200 17.774 19.000 -0.042 0.000 0.841 62 A HN 0.546 nan 8.150 nan 0.000 0.446 63 H N -0.314 118.766 119.070 0.016 0.000 2.353 63 H HA -0.081 4.475 4.556 0.000 0.000 0.298 63 H C 2.111 177.526 175.328 0.144 0.000 1.103 63 H CA 2.012 58.144 56.048 0.140 0.000 1.293 63 H CB -0.632 29.316 29.762 0.310 0.000 1.372 63 H HN 0.380 nan 8.280 nan 0.000 0.501 64 G N 0.277 109.121 108.800 0.074 0.000 2.442 64 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 64 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 64 G C 1.711 176.615 174.900 0.006 0.000 1.141 64 G CA 0.849 45.961 45.100 0.020 0.000 0.763 64 G HN 0.464 nan 8.290 nan 0.000 0.554 65 K N 0.495 120.901 120.400 0.010 0.000 2.057 65 K HA -0.061 4.259 4.320 0.000 0.000 0.207 65 K C 2.473 179.109 176.600 0.061 0.000 1.049 65 K CA 1.240 57.541 56.287 0.022 0.000 0.931 65 K CB -0.154 32.344 32.500 -0.003 0.000 0.714 65 K HN 0.219 nan 8.250 nan 0.000 0.440 66 K N 0.172 120.587 120.400 0.026 0.000 2.057 66 K HA -0.088 4.232 4.320 0.000 0.000 0.206 66 K C 2.000 178.671 176.600 0.119 0.000 1.050 66 K CA 1.314 57.639 56.287 0.063 0.000 0.935 66 K CB -0.010 32.505 32.500 0.026 0.000 0.715 66 K HN -0.009 nan 8.250 nan 0.000 0.439 67 V N 2.081 122.020 119.914 0.042 0.000 2.343 67 V HA -0.232 3.888 4.120 0.000 0.000 0.247 67 V C 2.215 178.552 176.094 0.404 0.000 1.051 67 V CA 1.296 63.707 62.300 0.184 0.000 1.036 67 V CB -0.424 31.486 31.823 0.146 0.000 0.654 67 V HN 0.358 nan 8.190 nan 0.000 0.451 68 L N -0.258 121.148 121.223 0.306 0.000 2.083 68 L HA -0.191 4.149 4.340 0.000 0.000 0.209 68 L C 2.452 179.630 176.870 0.513 0.000 1.083 68 L CA 2.319 57.381 54.840 0.371 0.000 0.752 68 L CB -1.138 41.028 42.059 0.178 0.000 0.899 68 L HN 0.450 nan 8.230 nan 0.000 0.433 69 H N -1.037 118.201 119.070 0.280 0.000 2.387 69 H HA -0.128 4.428 4.556 0.000 0.000 0.299 69 H C 2.527 178.005 175.328 0.250 0.000 1.090 69 H CA 1.830 58.034 56.048 0.260 0.000 1.332 69 H CB 0.163 30.011 29.762 0.144 0.000 1.386 69 H HN 0.240 nan 8.280 nan 0.000 0.516 70 S N -1.122 114.729 115.700 0.253 0.000 2.382 70 S HA -0.127 4.343 4.470 0.000 0.000 0.228 70 S C 1.868 176.536 174.600 0.113 0.000 1.027 70 S CA 1.113 59.359 58.200 0.077 0.000 0.991 70 S CB -0.427 62.814 63.200 0.069 0.000 0.823 70 S HN 0.386 nan 8.310 nan 0.000 0.469 71 F N 1.715 121.766 119.950 0.168 0.000 2.113 71 F HA 0.088 4.615 4.527 0.000 0.000 0.297 71 F C 2.625 178.353 175.800 -0.121 0.000 1.103 71 F CA 1.112 59.170 58.000 0.097 0.000 1.248 71 F CB -1.124 37.949 39.000 0.122 0.000 0.999 71 F HN 0.316 nan 8.300 nan 0.000 0.475 72 G N -0.415 108.473 108.800 0.146 0.000 2.469 72 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 72 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 72 G C 1.499 176.387 174.900 -0.020 0.000 1.150 72 G CA 0.866 45.908 45.100 -0.096 0.000 0.763 72 G HN 0.323 nan 8.290 nan 0.000 0.561 73 E N 0.481 120.670 120.200 -0.019 0.000 2.463 73 E HA -0.038 4.312 4.350 0.000 0.000 0.201 73 E C 2.424 179.003 176.600 -0.035 0.000 1.045 73 E CA 0.642 56.994 56.400 -0.080 0.000 0.872 73 E CB 0.013 29.549 29.700 -0.274 0.000 0.797 73 E HN 0.476 nan 8.360 nan 0.000 0.538 74 G N 0.353 109.171 108.800 0.031 0.000 2.641 74 G HA2 -0.073 3.887 3.960 0.000 0.000 0.207 74 G HA3 -0.073 3.887 3.960 0.000 0.000 0.207 74 G C 1.618 176.484 174.900 -0.057 0.000 1.137 74 G CA -0.173 44.994 45.100 0.112 0.000 0.824 74 G HN 0.106 nan 8.290 nan 0.000 0.547 75 V N 0.853 120.607 119.914 -0.267 0.000 2.828 75 V HA -0.149 3.971 4.120 0.000 0.000 0.260 75 V C 2.186 178.027 176.094 -0.422 0.000 1.101 75 V CA 1.964 63.978 62.300 -0.476 0.000 1.123 75 V CB -0.704 30.553 31.823 -0.943 0.000 0.704 75 V HN 0.472 nan 8.190 nan 0.000 0.493 76 H N -1.625 117.400 119.070 -0.075 0.000 2.379 76 H HA 0.135 4.691 4.556 0.000 0.000 0.308 76 H C 1.309 176.634 175.328 -0.004 0.000 1.047 76 H CA 0.698 56.740 56.048 -0.010 0.000 1.371 76 H CB 0.073 29.883 29.762 0.081 0.000 1.449 76 H HN 0.433 nan 8.280 nan 0.000 0.564 77 H N 1.255 120.360 119.070 0.059 0.000 2.930 77 H HA 0.087 4.643 4.556 0.000 0.000 0.307 77 H C 1.183 176.506 175.328 -0.009 0.000 1.247 77 H CA -0.095 55.963 56.048 0.017 0.000 1.181 77 H CB -0.628 29.138 29.762 0.008 0.000 1.390 77 H HN 0.278 nan 8.280 nan 0.000 0.549 78 L N -0.387 120.860 121.223 0.040 0.000 2.197 78 L HA -0.244 4.096 4.340 0.000 0.000 0.215 78 L C 1.308 178.174 176.870 -0.008 0.000 1.095 78 L CA 1.207 56.038 54.840 -0.016 0.000 0.764 78 L CB -0.003 42.016 42.059 -0.067 0.000 0.897 78 L HN 0.356 nan 8.230 nan 0.000 0.436 79 D N -0.895 119.507 120.400 0.003 0.000 2.234 79 D HA -0.091 4.549 4.640 0.000 0.000 0.205 79 D C 1.161 177.469 176.300 0.014 0.000 0.962 79 D CA 0.918 54.916 54.000 -0.003 0.000 0.855 79 D CB -0.040 40.751 40.800 -0.015 0.000 0.951 79 D HN 0.308 nan 8.370 nan 0.000 0.500 80 N N 0.448 119.180 118.700 0.052 0.000 2.696 80 N HA 0.045 4.785 4.740 0.000 0.000 0.308 80 N C 0.418 175.968 175.510 0.067 0.000 1.915 80 N CA -0.203 52.877 53.050 0.051 0.000 0.906 80 N CB 0.188 38.718 38.487 0.071 0.000 1.284 80 N HN -0.173 nan 8.380 nan 0.000 0.488 81 L N 1.004 122.256 121.223 0.049 0.000 2.093 81 L HA -0.009 4.331 4.340 0.000 0.000 0.208 81 L C 1.913 178.833 176.870 0.084 0.000 1.085 81 L CA 1.587 56.475 54.840 0.080 0.000 0.755 81 L CB -0.209 41.818 42.059 -0.054 0.000 0.904 81 L HN 0.289 nan 8.230 nan 0.000 0.435 82 K N -1.108 119.283 120.400 -0.015 0.000 2.525 82 K HA 0.102 4.422 4.320 0.000 0.000 0.192 82 K C 1.537 178.098 176.600 -0.065 0.000 1.029 82 K CA 0.626 56.864 56.287 -0.080 0.000 1.029 82 K CB -0.003 32.366 32.500 -0.218 0.000 0.814 82 K HN 0.385 nan 8.250 nan 0.000 0.503 83 G N -0.398 108.389 108.800 -0.020 0.000 2.815 83 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 83 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 83 G C 1.178 176.045 174.900 -0.055 0.000 1.054 83 G CA -0.086 44.991 45.100 -0.038 0.000 0.832 83 G HN 0.074 nan 8.290 nan 0.000 0.557 84 T N 0.581 115.113 114.554 -0.037 0.000 3.043 84 T HA 0.142 4.492 4.350 0.000 0.000 0.263 84 T C 1.052 175.526 174.700 -0.375 0.000 1.094 84 T CA 0.513 62.498 62.100 -0.192 0.000 1.127 84 T CB -0.138 68.626 68.868 -0.173 0.000 0.905 84 T HN 0.192 nan 8.240 nan 0.000 0.490 85 F N 0.353 120.210 119.950 -0.156 0.000 2.683 85 F HA 0.543 5.070 4.527 0.000 0.000 0.306 85 F C 1.896 177.612 175.800 -0.140 0.000 1.102 85 F CA -0.865 57.034 58.000 -0.169 0.000 1.244 85 F CB -0.273 38.596 39.000 -0.219 0.000 1.029 85 F HN 0.042 nan 8.300 nan 0.000 0.545 86 A N 0.629 123.445 122.820 -0.007 0.000 1.903 86 A HA -0.211 4.109 4.320 0.000 0.000 0.219 86 A C 2.455 180.021 177.584 -0.030 0.000 1.191 86 A CA 2.399 54.421 52.037 -0.025 0.000 0.638 86 A CB -0.999 17.975 19.000 -0.043 0.000 0.823 86 A HN 0.330 nan 8.150 nan 0.000 0.451 87 A N -0.779 122.012 122.820 -0.047 0.000 1.874 87 A HA 0.126 4.446 4.320 0.000 0.000 0.214 87 A C 2.167 179.746 177.584 -0.009 0.000 1.189 87 A CA 1.194 53.210 52.037 -0.035 0.000 0.615 87 A CB -0.553 18.419 19.000 -0.046 0.000 0.830 87 A HN 0.448 nan 8.150 nan 0.000 0.443 88 L N -0.332 120.885 121.223 -0.010 0.000 2.042 88 L HA -0.213 4.127 4.340 0.000 0.000 0.210 88 L C 2.945 179.861 176.870 0.076 0.000 1.076 88 L CA 1.608 56.485 54.840 0.062 0.000 0.749 88 L CB -0.493 41.573 42.059 0.012 0.000 0.893 88 L HN 0.544 nan 8.230 nan 0.000 0.432 89 S N -0.142 115.554 115.700 -0.007 0.000 2.359 89 S HA -0.316 4.154 4.470 0.000 0.000 0.223 89 S C 1.947 176.517 174.600 -0.049 0.000 1.039 89 S CA 2.081 60.250 58.200 -0.052 0.000 1.042 89 S CB -0.217 62.958 63.200 -0.042 0.000 0.915 89 S HN 0.474 nan 8.310 nan 0.000 0.439 90 E N -0.278 119.896 120.200 -0.043 0.000 2.160 90 E HA -0.163 4.187 4.350 0.000 0.000 0.195 90 E C 2.059 178.622 176.600 -0.062 0.000 0.991 90 E CA 1.199 57.559 56.400 -0.068 0.000 0.810 90 E CB -0.205 29.467 29.700 -0.047 0.000 0.742 90 E HN 0.561 nan 8.360 nan 0.000 0.466 91 L N -0.137 121.088 121.223 0.004 0.000 2.044 91 L HA -0.121 4.219 4.340 0.000 0.000 0.205 91 L C 1.866 178.701 176.870 -0.057 0.000 1.075 91 L CA 1.841 56.671 54.840 -0.016 0.000 0.747 91 L CB -0.239 41.841 42.059 0.034 0.000 0.903 91 L HN 0.122 nan 8.230 nan 0.000 0.435 92 H N -1.759 117.289 119.070 -0.036 0.000 2.524 92 H HA -0.013 4.543 4.556 0.000 0.000 0.282 92 H C 1.972 177.297 175.328 -0.005 0.000 1.016 92 H CA 1.199 57.270 56.048 0.039 0.000 1.270 92 H CB -0.322 29.549 29.762 0.182 0.000 1.394 92 H HN 0.423 nan 8.280 nan 0.000 0.568 93 C N 0.076 119.318 119.300 -0.097 0.000 3.593 93 C HA -0.018 4.442 4.460 0.000 0.000 0.284 93 C C 2.147 176.937 174.990 -0.333 0.000 1.414 93 C CA 0.458 59.205 59.018 -0.451 0.000 1.674 93 C CB -0.238 26.939 27.740 -0.938 0.000 2.104 93 C HN 0.596 nan 8.230 nan 0.000 0.604 94 D N 1.147 121.365 120.400 -0.303 0.000 2.277 94 D HA -0.063 4.577 4.640 0.000 0.000 0.208 94 D C 1.878 177.902 176.300 -0.460 0.000 0.962 94 D CA 0.854 54.712 54.000 -0.235 0.000 0.865 94 D CB -0.349 40.381 40.800 -0.116 0.000 0.939 94 D HN 0.450 nan 8.370 nan 0.000 0.510 95 K N 0.756 120.918 120.400 -0.396 0.000 2.056 95 K HA 0.151 4.471 4.320 0.000 0.000 0.205 95 K C 2.435 178.760 176.600 -0.458 0.000 1.035 95 K CA 0.245 56.319 56.287 -0.354 0.000 0.955 95 K CB -0.573 31.816 32.500 -0.185 0.000 0.769 95 K HN 0.177 nan 8.250 nan 0.000 0.447 96 L N 0.142 121.177 121.223 -0.314 0.000 2.209 96 L HA 0.009 4.349 4.340 0.000 0.000 0.207 96 L C -0.126 176.771 176.870 0.044 0.000 1.094 96 L CA 0.417 55.182 54.840 -0.126 0.000 0.790 96 L CB -0.472 41.517 42.059 -0.117 0.000 0.932 96 L HN 0.399 nan 8.230 nan 0.000 0.447 97 H N -1.149 117.984 119.070 0.106 0.000 2.882 97 H HA -0.087 4.469 4.556 0.000 0.000 0.314 97 H C -0.363 175.102 175.328 0.229 0.000 1.270 97 H CA 0.036 56.180 56.048 0.160 0.000 1.165 97 H CB -2.179 27.667 29.762 0.141 0.000 1.436 97 H HN 0.050 nan 8.280 nan 0.000 0.431 98 V N 0.906 120.960 119.914 0.232 0.000 2.546 98 V HA 0.077 4.197 4.120 0.000 0.000 0.284 98 V C 1.220 177.350 176.094 0.060 0.000 1.050 98 V CA -0.355 61.961 62.300 0.027 0.000 0.981 98 V CB 2.052 33.782 31.823 -0.156 0.000 0.990 98 V HN 0.306 nan 8.190 nan 0.000 0.474 99 D N 5.099 125.464 120.400 -0.058 0.000 2.382 99 D HA 0.146 4.786 4.640 0.000 0.000 0.245 99 D C -1.766 174.254 176.300 -0.467 0.000 1.120 99 D CA -1.430 52.494 54.000 -0.126 0.000 0.890 99 D CB 2.209 42.962 40.800 -0.079 0.000 1.201 99 D HN 0.253 nan 8.370 nan 0.000 0.433 100 P HA -0.088 nan 4.420 nan 0.000 0.226 100 P C 0.788 177.864 177.300 -0.374 0.000 1.153 100 P CA 0.688 63.498 63.100 -0.483 0.000 0.777 100 P CB 0.315 31.973 31.700 -0.070 0.000 0.794 101 E N -0.099 119.941 120.200 -0.267 0.000 2.338 101 E HA -0.138 4.212 4.350 0.000 0.000 0.197 101 E C 1.617 178.120 176.600 -0.161 0.000 1.007 101 E CA 1.106 57.418 56.400 -0.147 0.000 0.849 101 E CB -0.810 28.833 29.700 -0.096 0.000 0.774 101 E HN 0.159 nan 8.360 nan 0.000 0.506 102 N N -0.415 118.107 118.700 -0.298 0.000 2.300 102 N HA -0.081 4.660 4.740 0.000 0.000 0.179 102 N C 1.183 176.622 175.510 -0.119 0.000 1.016 102 N CA 0.756 53.676 53.050 -0.217 0.000 0.876 102 N CB -0.196 38.149 38.487 -0.237 0.000 0.979 102 N HN 0.221 nan 8.380 nan 0.000 0.432 103 F N 1.945 121.906 119.950 0.019 0.000 2.126 103 F HA -0.078 4.449 4.527 0.000 0.000 0.299 103 F C 2.407 178.225 175.800 0.031 0.000 1.096 103 F CA 0.703 58.714 58.000 0.018 0.000 1.255 103 F CB -0.682 38.302 39.000 -0.026 0.000 0.997 103 F HN -0.110 nan 8.300 nan 0.000 0.479 104 R N 0.953 121.546 120.500 0.155 0.000 2.122 104 R HA -0.176 4.164 4.340 0.000 0.000 0.236 104 R C 2.407 178.745 176.300 0.063 0.000 1.129 104 R CA 1.453 57.605 56.100 0.087 0.000 0.925 104 R CB -1.342 28.972 30.300 0.023 0.000 0.850 104 R HN 0.305 nan 8.270 nan 0.000 0.431 105 L N 0.211 121.423 121.223 -0.018 0.000 1.963 105 L HA -0.257 4.083 4.340 0.000 0.000 0.220 105 L C 2.498 179.392 176.870 0.041 0.000 1.076 105 L CA 1.544 56.330 54.840 -0.090 0.000 0.772 105 L CB -0.874 40.975 42.059 -0.351 0.000 0.892 105 L HN 0.178 nan 8.230 nan 0.000 0.435 106 L N 0.517 121.793 121.223 0.088 0.000 2.137 106 L HA -0.157 4.183 4.340 0.000 0.000 0.213 106 L C 2.282 179.247 176.870 0.157 0.000 1.085 106 L CA 2.118 57.048 54.840 0.151 0.000 0.760 106 L CB -0.905 41.291 42.059 0.229 0.000 0.893 106 L HN 0.222 nan 8.230 nan 0.000 0.434 107 G N -0.993 107.924 108.800 0.196 0.000 2.414 107 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 107 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 107 G C 1.454 176.433 174.900 0.131 0.000 1.188 107 G CA 0.730 45.955 45.100 0.208 0.000 0.783 107 G HN 0.443 nan 8.290 nan 0.000 0.537 108 N N 0.350 119.121 118.700 0.119 0.000 2.188 108 N HA -0.081 4.659 4.740 0.000 0.000 0.184 108 N C 2.347 177.916 175.510 0.099 0.000 1.018 108 N CA 0.961 54.079 53.050 0.113 0.000 0.858 108 N CB -0.260 38.294 38.487 0.111 0.000 0.989 108 N HN 0.179 nan 8.380 nan 0.000 0.426 109 V N 1.982 121.957 119.914 0.102 0.000 2.427 109 V HA -0.134 3.986 4.120 0.000 0.000 0.248 109 V C 2.416 178.521 176.094 0.019 0.000 1.051 109 V CA 0.868 63.217 62.300 0.082 0.000 1.048 109 V CB -0.472 31.418 31.823 0.112 0.000 0.666 109 V HN 0.289 nan 8.190 nan 0.000 0.456 110 L N -0.206 121.009 121.223 -0.013 0.000 2.127 110 L HA -0.173 4.167 4.340 0.000 0.000 0.211 110 L C 2.306 179.129 176.870 -0.078 0.000 1.089 110 L CA 1.506 56.286 54.840 -0.099 0.000 0.757 110 L CB -0.049 41.867 42.059 -0.239 0.000 0.899 110 L HN 0.209 nan 8.230 nan 0.000 0.434 111 V N -1.313 118.598 119.914 -0.004 0.000 2.407 111 V HA -0.198 3.922 4.120 0.000 0.000 0.245 111 V C 2.389 178.463 176.094 -0.033 0.000 1.041 111 V CA 1.237 63.548 62.300 0.019 0.000 1.040 111 V CB 0.126 32.042 31.823 0.156 0.000 0.671 111 V HN 0.239 nan 8.190 nan 0.000 0.455 112 V N -0.182 119.740 119.914 0.013 0.000 2.490 112 V HA -0.200 3.920 4.120 0.000 0.000 0.250 112 V C 2.367 178.438 176.094 -0.038 0.000 1.061 112 V CA 1.759 64.065 62.300 0.011 0.000 1.064 112 V CB -0.033 31.812 31.823 0.036 0.000 0.670 112 V HN 0.410 nan 8.190 nan 0.000 0.461 113 V N -0.577 119.306 119.914 -0.052 0.000 2.407 113 V HA -0.161 3.959 4.120 0.000 0.000 0.245 113 V C 2.193 178.249 176.094 -0.064 0.000 1.041 113 V CA 1.557 63.842 62.300 -0.024 0.000 1.040 113 V CB -0.321 31.476 31.823 -0.042 0.000 0.671 113 V HN 0.439 nan 8.190 nan 0.000 0.455 114 L N -0.009 121.068 121.223 -0.244 0.000 2.191 114 L HA -0.149 4.191 4.340 0.000 0.000 0.212 114 L C 2.616 179.129 176.870 -0.595 0.000 1.103 114 L CA 1.279 55.875 54.840 -0.407 0.000 0.769 114 L CB -0.676 40.981 42.059 -0.671 0.000 0.908 114 L HN 0.384 nan 8.230 nan 0.000 0.438 115 A N 0.115 122.602 122.820 -0.555 0.000 1.854 115 A HA -0.213 4.107 4.320 0.000 0.000 0.214 115 A C 2.422 179.947 177.584 -0.098 0.000 1.192 115 A CA 1.385 53.228 52.037 -0.323 0.000 0.611 115 A CB -0.509 18.464 19.000 -0.045 0.000 0.832 115 A HN 0.288 nan 8.150 nan 0.000 0.442 116 R N -1.290 119.163 120.500 -0.078 0.000 2.127 116 R HA -0.175 4.165 4.340 0.000 0.000 0.238 116 R C 2.073 178.260 176.300 -0.188 0.000 1.134 116 R CA 1.680 57.718 56.100 -0.103 0.000 0.975 116 R CB -0.353 29.877 30.300 -0.116 0.000 0.865 116 R HN 0.734 nan 8.270 nan 0.000 0.447 117 H N -1.542 117.397 119.070 -0.217 0.000 2.343 117 H HA -0.063 4.493 4.556 0.000 0.000 0.303 117 H C 1.277 176.345 175.328 -0.432 0.000 1.068 117 H CA 1.382 57.218 56.048 -0.354 0.000 1.359 117 H CB 0.044 29.517 29.762 -0.482 0.000 1.402 117 H HN 0.205 nan 8.280 nan 0.000 0.515 118 F N 0.691 120.621 119.950 -0.033 0.000 2.765 118 F HA 0.171 4.698 4.527 0.000 0.000 0.302 118 F C 1.868 177.688 175.800 0.033 0.000 1.111 118 F CA 0.421 58.419 58.000 -0.004 0.000 1.359 118 F CB -0.005 39.000 39.000 0.008 0.000 1.097 118 F HN 0.222 nan 8.300 nan 0.000 0.577 119 G N 1.061 109.941 108.800 0.133 0.000 2.627 119 G HA2 -0.417 3.543 3.960 0.000 0.000 0.312 119 G HA3 -0.417 3.543 3.960 0.000 0.000 0.312 119 G C 1.237 176.238 174.900 0.169 0.000 1.299 119 G CA 0.523 45.690 45.100 0.112 0.000 0.989 119 G HN 0.323 nan 8.290 nan 0.000 0.547 120 K N 0.921 121.393 120.400 0.120 0.000 2.585 120 K HA -0.047 4.273 4.320 0.000 0.000 0.194 120 K C 1.400 178.074 176.600 0.124 0.000 1.037 120 K CA 1.147 57.500 56.287 0.110 0.000 0.964 120 K CB -0.086 32.456 32.500 0.071 0.000 0.787 120 K HN 0.425 nan 8.250 nan 0.000 0.488 121 D N -0.325 120.179 120.400 0.172 0.000 2.346 121 D HA -0.060 4.580 4.640 0.000 0.000 0.206 121 D C -0.017 176.392 176.300 0.182 0.000 1.001 121 D CA 0.337 54.430 54.000 0.156 0.000 0.871 121 D CB 0.095 41.001 40.800 0.177 0.000 0.943 121 D HN 0.030 nan 8.370 nan 0.000 0.518 122 F N 3.250 123.238 119.950 0.062 0.000 2.605 122 F HA 0.115 4.642 4.527 0.000 0.000 0.352 122 F C 0.619 176.439 175.800 0.034 0.000 1.236 122 F CA -0.868 57.150 58.000 0.030 0.000 1.267 122 F CB -0.504 38.531 39.000 0.058 0.000 1.632 122 F HN -0.296 nan 8.300 nan 0.000 0.639 123 T N 2.985 117.474 114.554 -0.108 0.000 2.918 123 T HA 0.157 4.507 4.350 0.000 0.000 0.302 123 T C -1.379 173.200 174.700 -0.202 0.000 1.045 123 T CA -1.469 60.569 62.100 -0.104 0.000 1.114 123 T CB 1.093 69.920 68.868 -0.068 0.000 0.965 123 T HN 0.302 nan 8.240 nan 0.000 0.540 124 P HA -0.178 nan 4.420 nan 0.000 0.217 124 P C 0.944 178.169 177.300 -0.124 0.000 1.148 124 P CA 1.347 64.386 63.100 -0.101 0.000 0.834 124 P CB 0.174 31.851 31.700 -0.038 0.000 0.783 125 E N -0.312 119.822 120.200 -0.110 0.000 2.072 125 E HA -0.124 4.226 4.350 0.000 0.000 0.191 125 E C 2.100 178.624 176.600 -0.125 0.000 0.985 125 E CA 0.607 56.952 56.400 -0.092 0.000 0.801 125 E CB -1.097 28.565 29.700 -0.064 0.000 0.750 125 E HN 0.123 nan 8.360 nan 0.000 0.452 126 L N 1.116 122.223 121.223 -0.194 0.000 2.017 126 L HA -0.221 4.119 4.340 0.000 0.000 0.208 126 L C 2.417 179.124 176.870 -0.273 0.000 1.073 126 L CA 1.917 56.630 54.840 -0.211 0.000 0.745 126 L CB -0.502 41.383 42.059 -0.290 0.000 0.894 126 L HN 0.142 nan 8.230 nan 0.000 0.432 127 Q N -0.833 118.629 119.800 -0.563 0.000 2.152 127 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 127 Q C 2.076 178.047 176.000 -0.047 0.000 0.985 127 Q CA 1.897 57.458 55.803 -0.403 0.000 0.863 127 Q CB -0.208 28.347 28.738 -0.305 0.000 0.904 127 Q HN 0.649 nan 8.270 nan 0.000 0.422 128 A N -0.018 122.761 122.820 -0.067 0.000 1.902 128 A HA -0.183 4.137 4.320 0.000 0.000 0.217 128 A C 2.263 179.842 177.584 -0.008 0.000 1.181 128 A CA 1.754 53.779 52.037 -0.020 0.000 0.623 128 A CB -0.738 18.241 19.000 -0.035 0.000 0.818 128 A HN 0.447 nan 8.150 nan 0.000 0.443 129 S N -1.342 114.341 115.700 -0.028 0.000 2.351 129 S HA -0.187 4.283 4.470 0.000 0.000 0.220 129 S C 1.836 176.385 174.600 -0.086 0.000 1.035 129 S CA 1.695 59.852 58.200 -0.071 0.000 1.031 129 S CB -0.661 62.475 63.200 -0.107 0.000 0.928 129 S HN 0.628 nan 8.310 nan 0.000 0.433 130 Y N 2.184 122.482 120.300 -0.003 0.000 2.241 130 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 130 Y C 2.771 178.710 175.900 0.065 0.000 1.166 130 Y CA 1.244 59.382 58.100 0.063 0.000 1.203 130 Y CB -0.280 38.290 38.460 0.182 0.000 0.977 130 Y HN 0.238 nan 8.280 nan 0.000 0.529 131 Q N 0.456 120.357 119.800 0.168 0.000 2.226 131 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 131 Q C 1.789 177.825 176.000 0.061 0.000 0.975 131 Q CA 1.673 57.548 55.803 0.119 0.000 0.866 131 Q CB -0.136 28.655 28.738 0.089 0.000 0.915 131 Q HN 0.645 nan 8.270 nan 0.000 0.440 132 K N -0.550 119.858 120.400 0.012 0.000 2.168 132 K HA 0.090 4.410 4.320 0.000 0.000 0.201 132 K C 1.811 178.384 176.600 -0.045 0.000 1.049 132 K CA 0.537 56.813 56.287 -0.019 0.000 0.974 132 K CB -0.103 32.373 32.500 -0.040 0.000 0.792 132 K HN -0.127 nan 8.250 nan 0.000 0.463 133 V N 1.838 121.700 119.914 -0.087 0.000 3.330 133 V HA -0.109 4.011 4.120 0.000 0.000 0.273 133 V C 1.701 177.767 176.094 -0.047 0.000 1.179 133 V CA 1.014 63.232 62.300 -0.136 0.000 1.174 133 V CB -0.269 31.374 31.823 -0.301 0.000 0.794 133 V HN 0.178 nan 8.190 nan 0.000 0.527 134 V N -0.694 119.238 119.914 0.032 0.000 2.996 134 V HA 0.213 4.334 4.120 0.000 0.000 0.235 134 V C 2.364 178.482 176.094 0.041 0.000 1.205 134 V CA 1.256 63.632 62.300 0.126 0.000 1.225 134 V CB 0.549 32.499 31.823 0.211 0.000 0.995 134 V HN 0.442 nan 8.190 nan 0.000 0.484 135 A N 0.212 123.044 122.820 0.020 0.000 2.019 135 A HA -0.051 4.269 4.320 0.000 0.000 0.219 135 A C 2.183 179.730 177.584 -0.062 0.000 1.164 135 A CA 1.971 54.005 52.037 -0.004 0.000 0.644 135 A CB -0.978 18.024 19.000 0.005 0.000 0.805 135 A HN 0.595 nan 8.150 nan 0.000 0.449 136 G N -0.662 108.081 108.800 -0.095 0.000 2.394 136 G HA2 -0.053 3.907 3.960 0.000 0.000 0.215 136 G HA3 -0.053 3.907 3.960 0.000 0.000 0.215 136 G C 1.449 176.191 174.900 -0.264 0.000 1.165 136 G CA 1.124 46.140 45.100 -0.141 0.000 0.784 136 G HN 0.312 nan 8.290 nan 0.000 0.535 137 V N 1.505 121.204 119.914 -0.358 0.000 2.427 137 V HA -0.084 4.036 4.120 0.000 0.000 0.248 137 V C 3.266 179.002 176.094 -0.597 0.000 1.051 137 V CA 1.819 63.696 62.300 -0.705 0.000 1.048 137 V CB -0.666 30.708 31.823 -0.749 0.000 0.666 137 V HN 0.453 nan 8.190 nan 0.000 0.456 138 A N 0.305 122.945 122.820 -0.300 0.000 1.930 138 A HA -0.182 4.138 4.320 0.000 0.000 0.217 138 A C 2.095 179.575 177.584 -0.173 0.000 1.175 138 A CA 1.800 53.735 52.037 -0.171 0.000 0.627 138 A CB -0.497 18.511 19.000 0.013 0.000 0.815 138 A HN 0.586 nan 8.150 nan 0.000 0.443 139 N N 0.262 118.870 118.700 -0.153 0.000 2.250 139 N HA -0.019 4.721 4.740 0.000 0.000 0.181 139 N C 1.969 177.420 175.510 -0.098 0.000 1.017 139 N CA 1.300 54.297 53.050 -0.087 0.000 0.866 139 N CB -0.496 37.963 38.487 -0.046 0.000 0.985 139 N HN 0.429 nan 8.380 nan 0.000 0.429 140 A N 1.681 124.379 122.820 -0.202 0.000 1.883 140 A HA -0.085 4.235 4.320 0.000 0.000 0.217 140 A C 2.300 179.783 177.584 -0.168 0.000 1.186 140 A CA 0.995 52.929 52.037 -0.173 0.000 0.624 140 A CB -0.929 17.870 19.000 -0.335 0.000 0.822 140 A HN 0.233 nan 8.150 nan 0.000 0.444 141 L N -1.216 119.778 121.223 -0.380 0.000 2.353 141 L HA -0.167 4.173 4.340 0.000 0.000 0.220 141 L C 2.584 179.250 176.870 -0.340 0.000 1.133 141 L CA 0.860 55.410 54.840 -0.484 0.000 0.798 141 L CB -0.155 41.330 42.059 -0.956 0.000 0.922 141 L HN 0.480 nan 8.230 nan 0.000 0.445 142 A N -2.500 120.249 122.820 -0.120 0.000 2.252 142 A HA -0.060 4.260 4.320 0.000 0.000 0.213 142 A C 1.679 179.364 177.584 0.168 0.000 1.188 142 A CA 0.076 52.223 52.037 0.183 0.000 0.863 142 A CB -0.349 18.737 19.000 0.143 0.000 0.893 142 A HN 0.398 nan 8.150 nan 0.000 0.495 143 H N 0.744 119.811 119.070 -0.005 0.000 2.280 143 H HA -0.033 4.523 4.556 0.000 0.000 0.294 143 H C 0.654 175.899 175.328 -0.139 0.000 1.064 143 H CA 1.740 57.769 56.048 -0.032 0.000 1.208 143 H CB 0.106 29.856 29.762 -0.021 0.000 1.365 143 H HN 0.038 nan 8.280 nan 0.000 0.511 144 K N 0.984 121.446 120.400 0.104 0.000 2.978 144 K HA -0.089 4.231 4.320 0.000 0.000 0.261 144 K C -0.087 176.415 176.600 -0.164 0.000 1.181 144 K CA 0.369 56.639 56.287 -0.028 0.000 1.164 144 K CB -0.656 31.841 32.500 -0.004 0.000 1.331 144 K HN 0.449 nan 8.250 nan 0.000 0.266 145 Y N 0.081 120.163 120.300 -0.362 0.000 2.259 145 Y HA -0.092 4.458 4.550 0.000 0.000 0.285 145 Y C 1.170 176.960 175.900 -0.183 0.000 1.130 145 Y CA 0.519 58.482 58.100 -0.229 0.000 1.144 145 Y CB -0.168 38.182 38.460 -0.184 0.000 1.093 145 Y HN 0.438 nan 8.280 nan 0.000 0.507 146 H N 0.000 119.220 119.070 0.250 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.140 56.048 0.154 0.000 1.023 146 H CB 0.000 29.821 29.762 0.099 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496