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 2wh4_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.470 32.600 -0.217 0.000 1.302 2 I N 2.683 123.300 120.570 0.078 0.000 2.440 2 I HA 0.534 4.704 4.170 -0.000 0.000 0.294 2 I C -0.091 176.116 176.117 0.150 0.000 0.995 2 I CA 0.346 61.698 61.300 0.087 0.000 1.306 2 I CB 1.602 39.641 38.000 0.064 0.000 1.407 2 I HN 0.904 nan 8.210 nan 0.000 0.501 3 Q N 8.191 128.071 119.800 0.134 0.000 2.416 3 Q HA 0.525 4.865 4.340 -0.000 0.000 0.281 3 Q C -2.860 173.200 176.000 0.101 0.000 1.067 3 Q CA -1.742 54.154 55.803 0.154 0.000 0.809 3 Q CB 3.188 32.059 28.738 0.221 0.000 1.418 3 Q HN 0.292 nan 8.270 nan 0.000 0.411 4 P HA -0.066 nan 4.420 nan 0.000 0.262 4 P C -0.415 176.929 177.300 0.074 0.000 1.182 4 P CA 0.799 63.938 63.100 0.066 0.000 0.761 4 P CB 1.277 33.005 31.700 0.047 0.000 0.795 5 Q N -0.222 119.631 119.800 0.088 0.000 3.362 5 Q HA -0.095 4.245 4.340 -0.000 0.000 0.178 5 Q C -0.336 175.748 176.000 0.140 0.000 0.640 5 Q CA 1.470 57.333 55.803 0.100 0.000 1.137 5 Q CB -2.269 26.506 28.738 0.061 0.000 0.832 5 Q HN 0.549 nan 8.270 nan 0.000 1.128 6 T N 1.430 116.065 114.554 0.135 0.000 2.919 6 T HA 0.362 4.712 4.350 -0.000 0.000 0.302 6 T C -0.207 174.662 174.700 0.283 0.000 1.031 6 T CA 0.011 62.205 62.100 0.157 0.000 1.127 6 T CB 0.230 69.160 68.868 0.103 0.000 0.952 6 T HN 0.094 nan 8.240 nan 0.000 0.540 7 Y N 2.152 122.456 120.300 0.006 0.000 2.301 7 Y HA 0.456 5.006 4.550 -0.000 0.000 0.325 7 Y C 0.070 175.969 175.900 -0.002 0.000 1.203 7 Y CA -1.405 56.696 58.100 0.002 0.000 1.255 7 Y CB 0.711 39.172 38.460 0.002 0.000 1.232 7 Y HN 0.266 nan 8.280 nan 0.000 0.501 8 L N 3.021 124.243 121.223 -0.000 0.000 2.409 8 L HA 0.275 4.614 4.340 -0.000 0.000 0.272 8 L C -0.381 176.462 176.870 -0.046 0.000 0.980 8 L CA -0.991 53.839 54.840 -0.018 0.000 0.826 8 L CB 1.771 43.803 42.059 -0.044 0.000 1.268 8 L HN 0.618 nan 8.230 nan 0.000 0.407 9 E N 2.014 122.206 120.200 -0.014 0.000 2.338 9 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 9 E C -0.445 176.137 176.600 -0.030 0.000 1.029 9 E CA -0.311 56.081 56.400 -0.012 0.000 0.872 9 E CB 1.259 30.963 29.700 0.006 0.000 1.015 9 E HN 0.350 nan 8.360 nan 0.000 0.417 10 V N 2.150 122.050 119.914 -0.023 0.000 2.546 10 V HA 0.570 4.690 4.120 -0.000 0.000 0.284 10 V C 0.794 176.890 176.094 0.004 0.000 1.050 10 V CA 0.211 62.494 62.300 -0.029 0.000 0.981 10 V CB 1.174 32.981 31.823 -0.026 0.000 0.990 10 V HN 0.778 nan 8.190 nan 0.000 0.474 11 A N 2.947 125.735 122.820 -0.053 0.000 2.178 11 A HA 0.224 4.544 4.320 -0.000 0.000 0.211 11 A C 0.760 178.196 177.584 -0.247 0.000 1.157 11 A CA 0.696 52.686 52.037 -0.078 0.000 0.780 11 A CB -0.613 18.302 19.000 -0.143 0.000 0.828 11 A HN 1.062 nan 8.150 nan 0.000 0.476 12 D N -1.401 118.869 120.400 -0.215 0.000 2.506 12 D HA 0.213 4.853 4.640 -0.000 0.000 0.254 12 D C 0.022 176.277 176.300 -0.075 0.000 1.089 12 D CA -0.458 53.328 54.000 -0.356 0.000 1.050 12 D CB -0.040 40.615 40.800 -0.241 0.000 1.221 12 D HN 0.078 nan 8.370 nan 0.000 0.589 13 N N -1.693 116.976 118.700 -0.052 0.000 2.370 13 N HA -0.024 4.716 4.740 -0.000 0.000 0.198 13 N C 0.810 176.357 175.510 0.062 0.000 1.156 13 N CA -0.041 53.101 53.050 0.153 0.000 0.839 13 N CB -0.211 38.394 38.487 0.197 0.000 0.989 13 N HN 0.322 nan 8.380 nan 0.000 0.468 14 T N -0.439 114.120 114.554 0.009 0.000 2.792 14 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 14 T C 1.539 176.245 174.700 0.009 0.000 1.059 14 T CA 2.030 64.128 62.100 -0.003 0.000 1.136 14 T CB -0.543 68.311 68.868 -0.024 0.000 0.846 14 T HN 0.726 nan 8.240 nan 0.000 0.489 15 G N -0.086 108.728 108.800 0.023 0.000 2.255 15 G HA2 0.085 4.045 3.960 -0.000 0.000 0.196 15 G HA3 0.085 4.045 3.960 -0.000 0.000 0.196 15 G C 0.145 175.050 174.900 0.008 0.000 0.998 15 G CA -0.037 45.073 45.100 0.018 0.000 0.656 15 G HN 0.875 nan 8.290 nan 0.000 0.490 16 A N 0.008 122.829 122.820 0.001 0.000 2.286 16 A HA 0.870 5.190 4.320 -0.000 0.000 0.286 16 A C 1.229 178.809 177.584 -0.007 0.000 1.097 16 A CA 0.155 52.182 52.037 -0.016 0.000 0.821 16 A CB 0.742 19.721 19.000 -0.035 0.000 1.076 16 A HN 0.164 nan 8.150 nan 0.000 0.490 17 R N 0.137 120.623 120.500 -0.023 0.000 2.196 17 R HA 0.254 4.594 4.340 -0.000 0.000 0.186 17 R C -0.195 176.080 176.300 -0.041 0.000 1.163 17 R CA 0.822 56.914 56.100 -0.015 0.000 1.146 17 R CB -0.239 30.056 30.300 -0.010 0.000 1.113 17 R HN 0.730 nan 8.270 nan 0.000 0.513 18 K N 1.040 121.389 120.400 -0.085 0.000 2.385 18 K HA 0.569 4.889 4.320 -0.000 0.000 0.248 18 K C -0.502 175.928 176.600 -0.283 0.000 0.955 18 K CA -0.577 55.608 56.287 -0.171 0.000 0.816 18 K CB 2.830 35.227 32.500 -0.170 0.000 1.250 18 K HN 0.082 nan 8.250 nan 0.000 0.434 19 I N -1.492 118.859 120.570 -0.364 0.000 2.802 19 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 19 I C -1.176 174.690 176.117 -0.418 0.000 1.176 19 I CA -1.111 59.982 61.300 -0.346 0.000 1.025 19 I CB 2.316 40.211 38.000 -0.175 0.000 1.243 19 I HN 0.584 nan 8.210 nan 0.000 0.424 20 M N 5.286 124.700 119.600 -0.310 0.000 2.300 20 M HA 0.427 4.907 4.480 -0.000 0.000 0.348 20 M C -0.813 175.482 176.300 -0.009 0.000 1.151 20 M CA -0.473 54.773 55.300 -0.090 0.000 1.046 20 M CB 1.533 34.180 32.600 0.078 0.000 1.647 20 M HN 0.954 nan 8.290 nan 0.000 0.451 21 C N 6.846 126.171 119.300 0.043 0.000 2.619 21 C HA 0.179 4.639 4.460 -0.000 0.000 0.389 21 C C 1.543 176.557 174.990 0.039 0.000 1.314 21 C CA -0.583 58.456 59.018 0.034 0.000 1.678 21 C CB -1.083 26.687 27.740 0.050 0.000 2.398 21 C HN 0.931 nan 8.230 nan 0.000 0.582 22 I N 3.796 124.380 120.570 0.022 0.000 2.585 22 I HA 0.180 4.350 4.170 -0.000 0.000 0.254 22 I C 1.207 177.337 176.117 0.022 0.000 1.129 22 I CA 1.105 62.418 61.300 0.023 0.000 1.455 22 I CB -0.778 37.230 38.000 0.013 0.000 1.111 22 I HN 0.647 nan 8.210 nan 0.000 0.433 23 R N -0.674 119.837 120.500 0.019 0.000 2.663 23 R HA 0.417 4.756 4.340 -0.000 0.000 0.267 23 R C -1.654 174.657 176.300 0.019 0.000 1.038 23 R CA -0.534 55.577 56.100 0.017 0.000 0.886 23 R CB 1.640 31.947 30.300 0.012 0.000 1.249 23 R HN -0.235 nan 8.270 nan 0.000 0.463 24 V N 5.912 125.837 119.914 0.019 0.000 2.277 24 V HA 0.444 4.564 4.120 -0.000 0.000 0.269 24 V C -0.615 175.489 176.094 0.018 0.000 1.036 24 V CA -0.686 61.627 62.300 0.023 0.000 0.821 24 V CB 0.549 32.389 31.823 0.029 0.000 1.052 24 V HN 0.699 nan 8.190 nan 0.000 0.462 25 L N 7.755 128.991 121.223 0.021 0.000 2.698 25 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 25 L C 0.616 177.501 176.870 0.025 0.000 1.154 25 L CA 0.807 55.661 54.840 0.022 0.000 0.964 25 L CB -0.304 41.773 42.059 0.029 0.000 1.272 25 L HN 0.764 nan 8.230 nan 0.000 0.483 26 K N 1.362 121.771 120.400 0.016 0.000 1.636 26 K HA 0.316 4.636 4.320 -0.000 0.000 0.293 26 K C 0.582 177.185 176.600 0.005 0.000 0.829 26 K CA -0.186 56.110 56.287 0.014 0.000 0.384 26 K CB -0.082 32.426 32.500 0.014 0.000 3.022 26 K HN 0.487 nan 8.250 nan 0.000 1.074 27 G N 0.462 109.261 108.800 -0.001 0.000 2.447 27 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.269 27 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.269 27 G C 0.618 175.513 174.900 -0.008 0.000 1.455 27 G CA 0.557 45.654 45.100 -0.006 0.000 1.061 27 G HN 0.499 nan 8.290 nan 0.000 0.545 28 S N -1.356 114.337 115.700 -0.011 0.000 2.575 28 S HA 0.088 4.558 4.470 -0.000 0.000 0.215 28 S C 0.579 175.169 174.600 -0.017 0.000 0.966 28 S CA 0.470 58.663 58.200 -0.011 0.000 0.911 28 S CB -0.181 63.013 63.200 -0.010 0.000 0.780 28 S HN 0.826 nan 8.310 nan 0.000 0.514 29 N N 0.117 118.802 118.700 -0.025 0.000 2.628 29 N HA 0.235 4.975 4.740 -0.000 0.000 0.235 29 N C -0.571 174.903 175.510 -0.061 0.000 1.390 29 N CA -0.075 52.952 53.050 -0.038 0.000 1.380 29 N CB -0.486 37.979 38.487 -0.037 0.000 1.444 29 N HN 0.289 nan 8.380 nan 0.000 0.573 30 A N 0.855 123.642 122.820 -0.055 0.000 2.520 30 A HA 0.289 4.609 4.320 -0.000 0.000 0.245 30 A C 1.197 178.695 177.584 -0.144 0.000 1.072 30 A CA -0.143 51.846 52.037 -0.079 0.000 0.761 30 A CB 0.568 19.545 19.000 -0.039 0.000 1.004 30 A HN 0.258 nan 8.150 nan 0.000 0.499 31 K N 1.586 121.818 120.400 -0.281 0.000 1.965 31 K HA -0.067 4.253 4.320 -0.000 0.000 0.214 31 K C 0.046 176.335 176.600 -0.519 0.000 1.046 31 K CA 1.677 57.630 56.287 -0.557 0.000 0.944 31 K CB -0.525 31.332 32.500 -1.072 0.000 0.726 31 K HN 0.766 nan 8.250 nan 0.000 0.441 32 Y N -0.956 119.354 120.300 0.016 0.000 2.675 32 Y HA 0.620 5.169 4.550 -0.000 0.000 0.328 32 Y C -0.194 175.717 175.900 0.019 0.000 1.092 32 Y CA -1.817 56.294 58.100 0.018 0.000 1.190 32 Y CB 0.973 39.444 38.460 0.019 0.000 1.350 32 Y HN 0.051 nan 8.280 nan 0.000 0.525 33 A N 0.151 123.097 122.820 0.210 0.000 2.455 33 A HA 0.686 5.006 4.320 -0.000 0.000 0.300 33 A C -0.715 176.929 177.584 0.101 0.000 1.040 33 A CA -0.492 51.615 52.037 0.117 0.000 0.697 33 A CB 1.739 20.786 19.000 0.078 0.000 1.265 33 A HN 0.663 nan 8.150 nan 0.000 0.407 34 T N 0.157 114.759 114.554 0.081 0.000 2.858 34 T HA 0.533 4.883 4.350 -0.000 0.000 0.285 34 T C -0.314 174.414 174.700 0.047 0.000 1.052 34 T CA -0.313 61.826 62.100 0.065 0.000 1.009 34 T CB 1.039 69.949 68.868 0.071 0.000 1.241 34 T HN 1.030 nan 8.240 nan 0.000 0.542 35 V N 2.181 122.122 119.914 0.046 0.000 2.800 35 V HA 0.233 4.353 4.120 -0.000 0.000 0.299 35 V C 1.768 177.884 176.094 0.036 0.000 1.151 35 V CA 1.719 64.036 62.300 0.029 0.000 1.297 35 V CB -0.363 31.496 31.823 0.061 0.000 0.835 35 V HN 1.341 nan 8.190 nan 0.000 0.484 36 G N 3.217 112.015 108.800 -0.003 0.000 2.175 36 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 36 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 36 G C -0.132 174.842 174.900 0.123 0.000 0.982 36 G CA 0.061 45.203 45.100 0.070 0.000 0.641 36 G HN 0.687 nan 8.290 nan 0.000 0.527 37 D N 0.087 120.518 120.400 0.053 0.000 2.193 37 D HA 0.552 5.191 4.640 -0.000 0.000 0.249 37 D C 0.596 176.921 176.300 0.041 0.000 1.034 37 D CA -0.194 53.849 54.000 0.072 0.000 0.902 37 D CB 2.158 42.992 40.800 0.057 0.000 1.182 37 D HN 0.136 nan 8.370 nan 0.000 0.436 38 V N 2.303 122.263 119.914 0.077 0.000 2.539 38 V HA 0.524 4.644 4.120 -0.000 0.000 0.292 38 V C 0.507 176.619 176.094 0.030 0.000 1.045 38 V CA -0.665 61.668 62.300 0.055 0.000 0.945 38 V CB 1.199 33.084 31.823 0.103 0.000 0.993 38 V HN 0.427 nan 8.190 nan 0.000 0.464 39 I N 1.212 121.787 120.570 0.009 0.000 2.802 39 I HA 0.743 4.913 4.170 -0.000 0.000 0.298 39 I C -0.775 175.343 176.117 0.002 0.000 1.176 39 I CA -0.922 60.384 61.300 0.009 0.000 1.025 39 I CB 2.181 40.185 38.000 0.006 0.000 1.243 39 I HN 0.287 nan 8.210 nan 0.000 0.424 40 V N 4.062 123.979 119.914 0.006 0.000 2.953 40 V HA 0.897 5.017 4.120 -0.000 0.000 0.304 40 V C 0.602 176.693 176.094 -0.005 0.000 1.073 40 V CA 0.350 62.651 62.300 0.001 0.000 1.064 40 V CB 1.340 33.166 31.823 0.004 0.000 1.047 40 V HN 1.080 nan 8.190 nan 0.000 0.478 41 A N 2.149 124.961 122.820 -0.013 0.000 2.586 41 A HA 0.764 5.084 4.320 -0.000 0.000 0.290 41 A C -0.752 176.816 177.584 -0.027 0.000 1.086 41 A CA -0.247 51.778 52.037 -0.022 0.000 0.665 41 A CB 1.722 20.698 19.000 -0.039 0.000 1.279 41 A HN 0.800 nan 8.150 nan 0.000 0.423 42 S N -0.378 115.301 115.700 -0.036 0.000 2.537 42 S HA 0.645 5.115 4.470 -0.000 0.000 0.301 42 S C -0.647 173.911 174.600 -0.070 0.000 1.092 42 S CA -0.431 57.747 58.200 -0.037 0.000 1.048 42 S CB 1.223 64.412 63.200 -0.018 0.000 1.053 42 S HN 1.239 nan 8.310 nan 0.000 0.501 43 V N 5.753 125.630 119.914 -0.061 0.000 2.461 43 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 43 V C 0.899 176.942 176.094 -0.086 0.000 1.047 43 V CA -0.340 61.911 62.300 -0.081 0.000 0.955 43 V CB 1.222 33.013 31.823 -0.053 0.000 0.988 43 V HN 0.863 nan 8.190 nan 0.000 0.471 44 K N 3.150 123.463 120.400 -0.145 0.000 2.354 44 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 44 K C 0.352 176.918 176.600 -0.057 0.000 1.038 44 K CA 0.337 56.557 56.287 -0.111 0.000 1.052 44 K CB 0.532 32.888 32.500 -0.240 0.000 0.861 44 K HN 1.011 nan 8.250 nan 0.000 0.535 45 E N -1.303 118.857 120.200 -0.067 0.000 2.552 45 E HA 0.550 4.900 4.350 -0.000 0.000 0.297 45 E C -1.659 174.922 176.600 -0.032 0.000 1.038 45 E CA -0.803 55.579 56.400 -0.029 0.000 0.856 45 E CB 0.877 30.573 29.700 -0.006 0.000 1.222 45 E HN -0.062 nan 8.360 nan 0.000 0.422 46 A N 2.165 124.974 122.820 -0.017 0.000 2.588 46 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 46 A C -1.357 176.225 177.584 -0.005 0.000 1.136 46 A CA -0.860 51.169 52.037 -0.013 0.000 0.681 46 A CB 0.916 19.907 19.000 -0.015 0.000 1.282 46 A HN 0.464 nan 8.150 nan 0.000 0.421 47 I N 1.281 121.851 120.570 -0.001 0.000 2.696 47 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 47 I C -1.196 174.921 176.117 0.001 0.000 1.129 47 I CA -1.204 60.096 61.300 0.001 0.000 1.410 47 I CB 0.399 38.401 38.000 0.004 0.000 1.399 47 I HN 0.537 nan 8.210 nan 0.000 0.579 48 P HA -0.252 nan 4.420 nan 0.000 0.209 48 P C 1.458 178.758 177.300 0.001 0.000 1.080 48 P CA 1.674 64.774 63.100 0.000 0.000 0.971 48 P CB 0.056 31.756 31.700 -0.000 0.000 0.768 49 R N -0.812 119.689 120.500 0.002 0.000 2.094 49 R HA -0.032 4.308 4.340 -0.000 0.000 0.239 49 R C 1.359 177.661 176.300 0.003 0.000 1.137 49 R CA 1.461 57.562 56.100 0.003 0.000 0.943 49 R CB -2.154 28.149 30.300 0.004 0.000 0.850 49 R HN 0.416 nan 8.270 nan 0.000 0.433 50 G N 0.230 109.033 108.800 0.005 0.000 3.074 50 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.339 50 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.339 50 G C 0.993 175.894 174.900 0.003 0.000 0.185 50 G CA 0.520 45.623 45.100 0.005 0.000 1.253 50 G HN 0.501 nan 8.290 nan 0.000 0.552 51 A N 2.156 124.978 122.820 0.003 0.000 2.015 51 A HA 0.397 4.717 4.320 -0.000 0.000 0.219 51 A C 1.362 178.944 177.584 -0.004 0.000 1.163 51 A CA 2.014 54.051 52.037 0.000 0.000 0.646 51 A CB 0.225 19.225 19.000 -0.001 0.000 0.806 51 A HN 1.852 nan 8.150 nan 0.000 0.448 52 V N 1.003 120.913 119.914 -0.005 0.000 2.841 52 V HA 0.428 4.548 4.120 -0.000 0.000 0.310 52 V C -0.811 175.277 176.094 -0.010 0.000 1.090 52 V CA -1.087 61.208 62.300 -0.009 0.000 0.930 52 V CB 2.026 33.841 31.823 -0.014 0.000 1.014 52 V HN 0.560 nan 8.190 nan 0.000 0.425 53 K N 4.213 124.608 120.400 -0.009 0.000 2.240 53 K HA 0.556 4.875 4.320 -0.000 0.000 0.237 53 K C -0.191 176.400 176.600 -0.014 0.000 1.027 53 K CA -0.611 55.671 56.287 -0.009 0.000 0.937 53 K CB 1.142 33.638 32.500 -0.006 0.000 1.171 53 K HN 0.681 nan 8.250 nan 0.000 0.479 54 E N -0.508 119.684 120.200 -0.012 0.000 2.404 54 E HA 0.196 4.546 4.350 -0.000 0.000 0.261 54 E C 0.218 176.811 176.600 -0.012 0.000 1.074 54 E CA 0.466 56.857 56.400 -0.015 0.000 0.917 54 E CB 0.117 29.812 29.700 -0.009 0.000 0.965 54 E HN 0.824 nan 8.360 nan 0.000 0.433 55 G N 2.457 111.249 108.800 -0.014 0.000 2.295 55 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.287 55 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.287 55 G C -0.867 174.027 174.900 -0.010 0.000 1.055 55 G CA 0.171 45.266 45.100 -0.009 0.000 0.922 55 G HN 0.471 nan 8.290 nan 0.000 0.503 56 D N -1.039 119.351 120.400 -0.016 0.000 2.481 56 D HA 0.578 5.218 4.640 -0.000 0.000 0.244 56 D C 0.213 176.503 176.300 -0.017 0.000 1.057 56 D CA -0.517 53.474 54.000 -0.014 0.000 0.848 56 D CB 2.086 42.877 40.800 -0.015 0.000 1.388 56 D HN 0.092 nan 8.370 nan 0.000 0.475 57 V N 1.527 121.434 119.914 -0.012 0.000 2.567 57 V HA 0.628 4.748 4.120 -0.000 0.000 0.289 57 V C 0.450 176.536 176.094 -0.013 0.000 1.049 57 V CA -0.398 61.895 62.300 -0.012 0.000 0.969 57 V CB 1.384 33.203 31.823 -0.006 0.000 0.995 57 V HN 0.523 nan 8.190 nan 0.000 0.471 58 V N 2.245 122.149 119.914 -0.017 0.000 3.226 58 V HA 0.712 4.832 4.120 -0.000 0.000 0.304 58 V C -0.917 175.168 176.094 -0.015 0.000 1.336 58 V CA -1.137 61.153 62.300 -0.017 0.000 1.066 58 V CB 2.268 34.076 31.823 -0.025 0.000 1.087 58 V HN 0.720 nan 8.190 nan 0.000 0.451 59 K N 0.474 120.866 120.400 -0.013 0.000 2.258 59 K HA 0.984 5.304 4.320 -0.000 0.000 0.236 59 K C -0.628 175.956 176.600 -0.025 0.000 1.008 59 K CA -0.357 55.925 56.287 -0.009 0.000 0.869 59 K CB 2.061 34.566 32.500 0.009 0.000 1.171 59 K HN 1.487 nan 8.250 nan 0.000 0.447 60 A N 0.254 123.053 122.820 -0.034 0.000 2.581 60 A HA 0.362 4.681 4.320 -0.000 0.000 0.294 60 A C -1.913 175.603 177.584 -0.113 0.000 1.035 60 A CA -0.664 51.327 52.037 -0.077 0.000 0.684 60 A CB 1.199 20.150 19.000 -0.082 0.000 1.282 60 A HN 0.374 nan 8.150 nan 0.000 0.417 61 V N 2.216 121.993 119.914 -0.228 0.000 2.427 61 V HA 0.625 4.745 4.120 -0.000 0.000 0.286 61 V C -0.110 175.818 176.094 -0.276 0.000 1.034 61 V CA -0.404 61.683 62.300 -0.356 0.000 0.893 61 V CB 1.476 32.749 31.823 -0.917 0.000 0.982 61 V HN 1.042 nan 8.190 nan 0.000 0.452 62 V N 7.145 126.947 119.914 -0.186 0.000 2.715 62 V HA 0.184 4.304 4.120 -0.000 0.000 0.299 62 V C 1.060 177.058 176.094 -0.161 0.000 1.054 62 V CA 0.708 62.929 62.300 -0.132 0.000 1.077 62 V CB 1.110 32.897 31.823 -0.061 0.000 0.972 62 V HN 0.989 nan 8.190 nan 0.000 0.484 63 V N 1.354 121.172 119.914 -0.161 0.000 3.548 63 V HA 0.502 4.621 4.120 -0.000 0.000 0.279 63 V C 0.533 176.495 176.094 -0.219 0.000 1.446 63 V CA 0.052 62.243 62.300 -0.181 0.000 1.023 63 V CB 0.001 31.698 31.823 -0.210 0.000 0.820 63 V HN 0.846 nan 8.190 nan 0.000 0.438 64 R N 0.996 121.377 120.500 -0.198 0.000 2.536 64 R HA 0.585 4.925 4.340 -0.000 0.000 0.269 64 R C -0.875 175.409 176.300 -0.027 0.000 1.113 64 R CA 0.358 56.309 56.100 -0.248 0.000 0.948 64 R CB 2.046 32.005 30.300 -0.569 0.000 1.237 64 R HN 0.489 nan 8.270 nan 0.000 0.441 65 T N -1.694 112.945 114.554 0.141 0.000 2.940 65 T HA 0.351 4.701 4.350 -0.000 0.000 0.288 65 T C 0.539 175.346 174.700 0.177 0.000 1.045 65 T CA -0.839 61.333 62.100 0.119 0.000 1.018 65 T CB 2.257 71.180 68.868 0.091 0.000 1.151 65 T HN 0.482 nan 8.240 nan 0.000 0.529 66 K N 0.001 120.461 120.400 0.101 0.000 2.361 66 K HA 0.281 4.601 4.320 -0.000 0.000 0.194 66 K C 0.428 177.055 176.600 0.045 0.000 1.032 66 K CA 0.262 56.602 56.287 0.087 0.000 1.048 66 K CB -0.087 32.446 32.500 0.054 0.000 0.842 66 K HN 0.511 nan 8.250 nan 0.000 0.526 67 K N 2.992 123.411 120.400 0.033 0.000 2.264 67 K HA 0.061 4.381 4.320 -0.000 0.000 0.277 67 K C -0.713 175.894 176.600 0.010 0.000 1.067 67 K CA -0.498 55.789 56.287 0.001 0.000 0.900 67 K CB 0.444 32.928 32.500 -0.027 0.000 1.124 67 K HN 0.186 nan 8.250 nan 0.000 0.469 68 E N 4.266 124.458 120.200 -0.013 0.000 2.653 68 E HA -0.117 4.233 4.350 -0.000 0.000 0.264 68 E C -0.666 175.930 176.600 -0.006 0.000 0.949 68 E CA 0.397 56.781 56.400 -0.028 0.000 0.953 68 E CB 0.126 29.798 29.700 -0.046 0.000 0.925 68 E HN 0.410 nan 8.360 nan 0.000 0.475 69 I N 2.638 123.207 120.570 -0.001 0.000 2.328 69 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 69 I C 0.498 176.618 176.117 0.006 0.000 1.012 69 I CA -0.528 60.784 61.300 0.021 0.000 1.195 69 I CB 1.063 39.094 38.000 0.053 0.000 1.350 69 I HN 0.255 nan 8.210 nan 0.000 0.464 70 K N 6.292 126.697 120.400 0.008 0.000 2.379 70 K HA 0.359 4.679 4.320 -0.000 0.000 0.284 70 K C -0.168 176.438 176.600 0.010 0.000 1.044 70 K CA -0.559 55.730 56.287 0.003 0.000 0.974 70 K CB 0.675 33.177 32.500 0.004 0.000 0.962 70 K HN 0.369 nan 8.250 nan 0.000 0.474 71 R N 3.511 124.014 120.500 0.005 0.000 2.428 71 R HA 0.140 4.480 4.340 -0.000 0.000 0.294 71 R C -1.696 174.609 176.300 0.008 0.000 1.000 71 R CA -2.166 53.940 56.100 0.010 0.000 0.960 71 R CB 0.518 30.822 30.300 0.007 0.000 1.076 71 R HN 0.485 nan 8.270 nan 0.000 0.475 72 P HA -0.160 nan 4.420 nan 0.000 0.222 72 P C 0.229 177.532 177.300 0.006 0.000 1.147 72 P CA 1.133 64.239 63.100 0.009 0.000 0.790 72 P CB 0.128 31.835 31.700 0.011 0.000 0.780 73 D N -0.983 119.420 120.400 0.005 0.000 2.390 73 D HA 0.058 4.698 4.640 -0.000 0.000 0.235 73 D C 1.443 177.743 176.300 0.000 0.000 1.040 73 D CA 0.803 54.805 54.000 0.003 0.000 0.923 73 D CB -1.069 39.733 40.800 0.003 0.000 0.886 73 D HN 0.260 nan 8.370 nan 0.000 0.532 74 G N -0.589 108.211 108.800 -0.000 0.000 2.179 74 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 74 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 74 G C 0.398 175.294 174.900 -0.007 0.000 0.977 74 G CA 0.565 45.663 45.100 -0.003 0.000 0.641 74 G HN 0.931 nan 8.290 nan 0.000 0.533 75 S N -0.821 114.873 115.700 -0.009 0.000 2.739 75 S HA 0.990 5.460 4.470 -0.000 0.000 0.306 75 S C -0.092 174.496 174.600 -0.021 0.000 1.115 75 S CA 0.425 58.615 58.200 -0.017 0.000 0.985 75 S CB 2.671 65.861 63.200 -0.018 0.000 1.133 75 S HN 2.037 nan 8.310 nan 0.000 0.541 76 A N -0.054 122.745 122.820 -0.035 0.000 2.572 76 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 76 A C -1.460 176.073 177.584 -0.084 0.000 1.072 76 A CA -0.625 51.385 52.037 -0.045 0.000 0.691 76 A CB 1.246 20.222 19.000 -0.040 0.000 1.291 76 A HN 1.097 nan 8.150 nan 0.000 0.404 77 I N 0.361 120.864 120.570 -0.111 0.000 2.646 77 I HA 0.851 5.020 4.170 -0.000 0.000 0.299 77 I C -0.247 175.685 176.117 -0.307 0.000 1.036 77 I CA -0.633 60.528 61.300 -0.232 0.000 1.074 77 I CB 1.712 39.580 38.000 -0.219 0.000 1.258 77 I HN 0.826 nan 8.210 nan 0.000 0.430 78 R N 4.793 124.995 120.500 -0.496 0.000 2.739 78 R HA 0.633 4.973 4.340 -0.000 0.000 0.271 78 R C -1.658 174.238 176.300 -0.673 0.000 1.010 78 R CA -0.428 55.431 56.100 -0.402 0.000 0.897 78 R CB 1.316 31.511 30.300 -0.174 0.000 1.236 78 R HN 0.547 nan 8.270 nan 0.000 0.466 79 F N -0.178 119.771 119.950 -0.001 0.000 2.990 79 F HA 0.399 4.926 4.527 -0.000 0.000 0.357 79 F C 0.392 176.193 175.800 0.001 0.000 1.395 79 F CA -0.510 57.491 58.000 0.001 0.000 1.087 79 F CB 1.041 40.042 39.000 0.003 0.000 1.655 79 F HN 0.522 nan 8.300 nan 0.000 0.456 80 D N -0.988 119.572 120.400 0.266 0.000 2.563 80 D HA 0.200 4.840 4.640 -0.000 0.000 0.237 80 D C -1.598 174.762 176.300 0.100 0.000 1.282 80 D CA 0.202 54.281 54.000 0.132 0.000 0.816 80 D CB 0.290 41.151 40.800 0.100 0.000 1.066 80 D HN 0.485 nan 8.370 nan 0.000 0.501 81 D N -1.489 118.977 120.400 0.110 0.000 2.742 81 D HA 0.146 4.786 4.640 -0.000 0.000 0.262 81 D C -1.262 175.060 176.300 0.036 0.000 1.240 81 D CA -0.760 53.274 54.000 0.056 0.000 0.752 81 D CB 0.168 40.986 40.800 0.030 0.000 1.290 81 D HN -0.282 nan 8.370 nan 0.000 0.420 82 N N -0.494 118.219 118.700 0.023 0.000 2.511 82 N HA 0.712 5.452 4.740 -0.000 0.000 0.249 82 N C -1.024 174.473 175.510 -0.022 0.000 0.971 82 N CA -0.394 52.659 53.050 0.006 0.000 0.938 82 N CB 1.847 40.350 38.487 0.028 0.000 1.131 82 N HN 0.683 nan 8.380 nan 0.000 0.505 83 A N 1.148 123.928 122.820 -0.068 0.000 2.423 83 A HA 0.977 5.297 4.320 -0.000 0.000 0.304 83 A C -0.960 176.560 177.584 -0.106 0.000 1.104 83 A CA -0.633 51.355 52.037 -0.082 0.000 0.757 83 A CB 1.430 20.372 19.000 -0.096 0.000 1.313 83 A HN 0.613 nan 8.150 nan 0.000 0.423 84 A N -0.238 122.519 122.820 -0.105 0.000 2.593 84 A HA 0.759 5.079 4.320 -0.000 0.000 0.290 84 A C -1.519 175.984 177.584 -0.134 0.000 1.126 84 A CA -0.460 51.498 52.037 -0.131 0.000 0.695 84 A CB 1.132 20.064 19.000 -0.113 0.000 1.290 84 A HN 1.391 nan 8.150 nan 0.000 0.414 85 V N 1.239 121.056 119.914 -0.162 0.000 2.495 85 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 85 V C -0.507 175.511 176.094 -0.127 0.000 1.031 85 V CA -0.376 61.833 62.300 -0.152 0.000 0.871 85 V CB 1.414 33.128 31.823 -0.181 0.000 0.988 85 V HN 0.704 nan 8.190 nan 0.000 0.432 86 I N 5.974 126.488 120.570 -0.094 0.000 2.648 86 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 86 I C 0.128 176.212 176.117 -0.056 0.000 1.153 86 I CA 0.843 62.102 61.300 -0.068 0.000 1.426 86 I CB 0.161 38.130 38.000 -0.051 0.000 1.381 86 I HN 0.286 nan 8.210 nan 0.000 0.571 87 I N 5.886 126.435 120.570 -0.035 0.000 2.648 87 I HA 0.302 4.471 4.170 -0.000 0.000 0.304 87 I C 0.174 176.296 176.117 0.008 0.000 1.009 87 I CA -0.756 60.543 61.300 -0.002 0.000 1.114 87 I CB 1.582 39.598 38.000 0.027 0.000 1.293 87 I HN 0.683 nan 8.210 nan 0.000 0.449 88 N N 2.897 121.609 118.700 0.020 0.000 2.413 88 N HA 0.074 4.814 4.740 -0.000 0.000 0.266 88 N C -0.020 175.504 175.510 0.023 0.000 1.238 88 N CA -0.296 52.763 53.050 0.015 0.000 0.972 88 N CB 0.496 38.990 38.487 0.013 0.000 1.210 88 N HN 0.356 nan 8.380 nan 0.000 0.547 89 N N -0.791 117.919 118.700 0.016 0.000 2.551 89 N HA -0.028 4.712 4.740 -0.000 0.000 0.199 89 N C -0.446 175.075 175.510 0.018 0.000 1.277 89 N CA 0.500 53.560 53.050 0.017 0.000 0.870 89 N CB -0.004 38.489 38.487 0.010 0.000 1.028 89 N HN 0.512 nan 8.380 nan 0.000 0.452 90 Q N -0.249 119.564 119.800 0.022 0.000 2.089 90 Q HA 0.293 4.633 4.340 -0.000 0.000 0.248 90 Q C -0.771 175.245 176.000 0.027 0.000 0.828 90 Q CA -0.330 55.482 55.803 0.015 0.000 1.102 90 Q CB 0.819 29.561 28.738 0.006 0.000 1.221 90 Q HN 0.005 nan 8.270 nan 0.000 0.455 91 L N 1.076 122.337 121.223 0.064 0.000 3.550 91 L HA -0.233 4.107 4.340 -0.000 0.000 0.523 91 L C -0.844 176.117 176.870 0.151 0.000 1.312 91 L CA 1.382 56.306 54.840 0.140 0.000 0.864 91 L CB -1.977 40.131 42.059 0.081 0.000 1.592 91 L HN 0.497 nan 8.230 nan 0.000 0.859 92 E N 1.018 121.281 120.200 0.106 0.000 2.311 92 E HA 0.349 4.699 4.350 -0.000 0.000 0.281 92 E C -2.202 174.422 176.600 0.041 0.000 0.905 92 E CA -1.680 54.768 56.400 0.080 0.000 0.778 92 E CB 2.551 32.277 29.700 0.043 0.000 1.240 92 E HN 0.005 nan 8.360 nan 0.000 0.410 93 P HA -0.121 nan 4.420 nan 0.000 0.263 93 P C -0.040 177.248 177.300 -0.020 0.000 1.168 93 P CA 0.432 63.520 63.100 -0.020 0.000 0.759 93 P CB 0.747 32.420 31.700 -0.044 0.000 0.782 94 R N 1.668 122.151 120.500 -0.028 0.000 2.297 94 R HA 0.149 4.489 4.340 -0.000 0.000 0.197 94 R C 1.409 177.692 176.300 -0.029 0.000 0.943 94 R CA 0.199 56.286 56.100 -0.022 0.000 1.038 94 R CB 0.217 30.505 30.300 -0.020 0.000 0.957 94 R HN 0.561 nan 8.270 nan 0.000 0.484 95 G N -0.452 108.319 108.800 -0.048 0.000 2.488 95 G HA2 0.187 4.147 3.960 -0.000 0.000 0.318 95 G HA3 0.187 4.147 3.960 -0.000 0.000 0.318 95 G C 0.715 175.581 174.900 -0.057 0.000 1.188 95 G CA -0.364 44.700 45.100 -0.059 0.000 0.944 95 G HN 0.108 nan 8.290 nan 0.000 0.495 96 T N -2.546 111.977 114.554 -0.052 0.000 3.014 96 T HA 0.324 4.674 4.350 -0.000 0.000 0.250 96 T C 1.082 175.743 174.700 -0.066 0.000 1.060 96 T CA 0.036 62.113 62.100 -0.039 0.000 1.040 96 T CB 0.328 69.190 68.868 -0.010 0.000 0.971 96 T HN 0.291 nan 8.240 nan 0.000 0.497 97 R N 0.330 120.752 120.500 -0.130 0.000 3.236 97 R HA 0.875 5.215 4.340 -0.000 0.000 0.234 97 R C -1.262 174.767 176.300 -0.453 0.000 1.541 97 R CA -0.819 55.142 56.100 -0.231 0.000 1.038 97 R CB 1.054 31.255 30.300 -0.166 0.000 1.587 97 R HN 0.181 nan 8.270 nan 0.000 0.515 98 V N 0.666 120.131 119.914 -0.748 0.000 2.901 98 V HA 0.475 4.595 4.120 -0.000 0.000 0.257 98 V C -2.088 173.560 176.094 -0.744 0.000 1.709 98 V CA -0.783 61.038 62.300 -0.797 0.000 0.926 98 V CB 1.609 33.217 31.823 -0.359 0.000 1.291 98 V HN 0.528 nan 8.190 nan 0.000 0.460 99 F N 4.227 124.150 119.950 -0.046 0.000 2.579 99 F HA 1.032 5.559 4.527 -0.000 0.000 0.324 99 F C 0.899 176.665 175.800 -0.057 0.000 1.058 99 F CA -0.279 57.696 58.000 -0.041 0.000 0.944 99 F CB 1.599 40.578 39.000 -0.035 0.000 1.245 99 F HN 1.370 nan 8.300 nan 0.000 0.477 100 G N 1.242 110.129 108.800 0.146 0.000 2.846 100 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.660 100 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.660 100 G C -2.984 171.908 174.900 -0.014 0.000 1.464 100 G CA -1.373 43.755 45.100 0.047 0.000 0.891 100 G HN 0.520 nan 8.290 nan 0.000 0.552 101 P HA 0.467 nan 4.420 nan 0.000 0.286 101 P C 0.264 177.473 177.300 -0.152 0.000 1.278 101 P CA 0.892 63.973 63.100 -0.032 0.000 0.785 101 P CB 0.338 32.097 31.700 0.097 0.000 1.269 102 V N -6.682 113.169 119.914 -0.104 0.000 3.278 102 V HA 0.739 4.859 4.120 -0.000 0.000 0.288 102 V C -1.376 174.740 176.094 0.037 0.000 1.514 102 V CA -1.355 60.867 62.300 -0.129 0.000 1.051 102 V CB 1.102 32.875 31.823 -0.085 0.000 1.163 102 V HN 0.603 nan 8.190 nan 0.000 0.458 103 A N 1.672 124.525 122.820 0.055 0.000 2.290 103 A HA 0.707 5.027 4.320 -0.000 0.000 0.310 103 A C 1.109 178.746 177.584 0.089 0.000 1.202 103 A CA -0.196 51.929 52.037 0.147 0.000 0.837 103 A CB 0.827 19.935 19.000 0.180 0.000 1.139 103 A HN 1.278 nan 8.150 nan 0.000 0.509 104 R N 1.272 121.824 120.500 0.088 0.000 2.249 104 R HA -0.179 4.161 4.340 -0.000 0.000 0.230 104 R C 0.313 176.656 176.300 0.071 0.000 1.121 104 R CA 1.825 57.966 56.100 0.068 0.000 0.997 104 R CB -0.268 30.066 30.300 0.057 0.000 0.867 104 R HN 0.660 nan 8.270 nan 0.000 0.465 105 E N 1.464 121.711 120.200 0.078 0.000 2.171 105 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 105 E C 1.865 178.529 176.600 0.105 0.000 0.997 105 E CA 1.172 57.620 56.400 0.081 0.000 0.810 105 E CB -0.244 29.504 29.700 0.081 0.000 0.738 105 E HN 0.379 nan 8.360 nan 0.000 0.467 106 L N -0.043 121.247 121.223 0.112 0.000 2.042 106 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 106 L C 2.593 179.576 176.870 0.188 0.000 1.076 106 L CA 1.466 56.416 54.840 0.184 0.000 0.749 106 L CB -0.282 41.843 42.059 0.110 0.000 0.893 106 L HN 0.073 nan 8.230 nan 0.000 0.432 107 R N -0.150 120.416 120.500 0.110 0.000 2.092 107 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 107 R C 2.191 178.523 176.300 0.053 0.000 1.119 107 R CA 1.179 57.322 56.100 0.073 0.000 0.970 107 R CB -0.008 30.323 30.300 0.051 0.000 0.864 107 R HN 0.368 nan 8.270 nan 0.000 0.440 108 E N 0.622 120.857 120.200 0.059 0.000 2.118 108 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 108 E C 1.704 178.323 176.600 0.032 0.000 0.992 108 E CA 1.035 57.460 56.400 0.042 0.000 0.804 108 E CB 0.010 29.739 29.700 0.049 0.000 0.741 108 E HN 0.259 nan 8.360 nan 0.000 0.458 109 K N -0.679 119.758 120.400 0.062 0.000 2.243 109 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 109 K C 1.462 177.989 176.600 -0.120 0.000 1.051 109 K CA 0.926 57.227 56.287 0.022 0.000 0.970 109 K CB 0.327 32.923 32.500 0.161 0.000 0.755 109 K HN 0.307 nan 8.250 nan 0.000 0.465 110 G N 0.954 109.694 108.800 -0.098 0.000 2.148 110 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.157 110 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.157 110 G C -0.382 174.360 174.900 -0.262 0.000 1.012 110 G CA -0.646 44.343 45.100 -0.185 0.000 0.677 110 G HN 0.136 nan 8.290 nan 0.000 0.506 111 F N 2.074 122.019 119.950 -0.009 0.000 2.573 111 F HA 0.470 4.997 4.527 -0.000 0.000 0.349 111 F C 1.962 177.752 175.800 -0.017 0.000 1.213 111 F CA -0.723 57.268 58.000 -0.015 0.000 1.300 111 F CB 0.439 39.428 39.000 -0.018 0.000 1.661 111 F HN -0.002 nan 8.300 nan 0.000 0.616 112 M N -0.010 119.646 119.600 0.092 0.000 2.081 112 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 112 M C 2.391 178.724 176.300 0.054 0.000 1.075 112 M CA 1.298 56.632 55.300 0.056 0.000 1.133 112 M CB -0.888 31.723 32.600 0.017 0.000 1.330 112 M HN 0.188 nan 8.290 nan 0.000 0.414 113 K N 1.020 121.451 120.400 0.053 0.000 2.173 113 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 113 K C 1.653 178.268 176.600 0.025 0.000 1.046 113 K CA 1.228 57.535 56.287 0.034 0.000 0.929 113 K CB -0.308 32.213 32.500 0.036 0.000 0.720 113 K HN 0.229 nan 8.250 nan 0.000 0.453 114 I N -0.558 120.043 120.570 0.052 0.000 2.206 114 I HA -0.168 4.002 4.170 -0.000 0.000 0.239 114 I C 2.159 178.272 176.117 -0.006 0.000 1.078 114 I CA 0.728 62.031 61.300 0.004 0.000 1.367 114 I CB -1.201 36.798 38.000 -0.001 0.000 1.078 114 I HN -0.087 nan 8.210 nan 0.000 0.413 115 V N 2.066 121.997 119.914 0.028 0.000 2.278 115 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 115 V C 2.867 178.965 176.094 0.007 0.000 1.062 115 V CA 2.564 64.876 62.300 0.021 0.000 1.038 115 V CB -1.026 30.822 31.823 0.042 0.000 0.646 115 V HN 0.602 nan 8.190 nan 0.000 0.447 116 S N 0.185 115.891 115.700 0.009 0.000 2.359 116 S HA -0.257 4.212 4.470 -0.000 0.000 0.223 116 S C 1.952 176.547 174.600 -0.008 0.000 1.039 116 S CA 2.036 60.238 58.200 0.003 0.000 1.042 116 S CB -0.893 62.310 63.200 0.004 0.000 0.915 116 S HN 0.490 nan 8.310 nan 0.000 0.439 117 L N 1.742 122.951 121.223 -0.023 0.000 2.191 117 L HA 0.108 4.448 4.340 -0.000 0.000 0.212 117 L C 1.639 178.478 176.870 -0.052 0.000 1.103 117 L CA 0.462 55.277 54.840 -0.043 0.000 0.769 117 L CB -0.807 41.209 42.059 -0.071 0.000 0.908 117 L HN 0.434 nan 8.230 nan 0.000 0.438 118 A N 0.727 123.517 122.820 -0.049 0.000 2.524 118 A HA 0.142 4.462 4.320 -0.000 0.000 0.250 118 A C -1.242 176.336 177.584 -0.010 0.000 1.078 118 A CA -0.942 51.068 52.037 -0.045 0.000 0.761 118 A CB -0.269 18.706 19.000 -0.041 0.000 1.012 118 A HN 0.067 nan 8.150 nan 0.000 0.500 119 P HA -0.078 nan 4.420 nan 0.000 0.236 119 P C 0.062 177.380 177.300 0.029 0.000 1.172 119 P CA 1.183 64.301 63.100 0.031 0.000 0.759 119 P CB 0.066 31.801 31.700 0.059 0.000 0.843 120 E N -1.760 118.454 120.200 0.023 0.000 2.584 120 E HA 0.284 4.634 4.350 -0.000 0.000 0.295 120 E C -2.044 174.577 176.600 0.035 0.000 1.109 120 E CA -0.562 55.857 56.400 0.033 0.000 0.900 120 E CB 1.292 31.020 29.700 0.046 0.000 1.195 120 E HN -0.340 nan 8.360 nan 0.000 0.433 121 V N 4.789 124.729 119.914 0.043 0.000 2.628 121 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 121 V C -0.100 176.040 176.094 0.077 0.000 1.045 121 V CA -0.422 61.910 62.300 0.054 0.000 0.905 121 V CB 1.468 33.316 31.823 0.042 0.000 0.997 121 V HN 0.615 nan 8.190 nan 0.000 0.436 122 L N 0.000 121.293 121.223 0.116 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.910 54.840 0.116 0.000 0.813 122 L CB 0.000 42.155 42.059 0.159 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502