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 3k80_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQAGDSLRL ScVASGRAFS SYGMGWFRQA PGKERAFVAA DATA SEQUENCE ISRSGGLTQY AESLKGRFAI SRDNAKNTVY LQMGSLKPED TAVYYcAGDL DATA SEQUENCE YGLGSHMENE YDSWGQGTQV TVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.021 176.000 0.035 0.000 1.003 1 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 1 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 2 V N 0.479 120.376 119.914 -0.027 0.000 2.864 2 V HA 1.002 5.122 4.120 0.001 0.000 0.314 2 V C 0.527 176.563 176.094 -0.097 0.000 1.073 2 V CA -0.272 61.958 62.300 -0.118 0.000 0.956 2 V CB 1.556 33.184 31.823 -0.326 0.000 1.023 2 V HN 1.487 nan 8.190 nan 0.000 0.435 3 Q N 3.114 122.861 119.800 -0.088 0.000 2.322 3 Q HA 0.733 5.073 4.340 0.001 0.000 0.256 3 Q C -0.991 174.954 176.000 -0.092 0.000 0.960 3 Q CA -0.255 55.510 55.803 -0.063 0.000 0.934 3 Q CB 0.915 29.628 28.738 -0.043 0.000 1.200 3 Q HN 0.693 nan 8.270 nan 0.000 0.435 4 L N 1.455 122.632 121.223 -0.076 0.000 2.334 4 L HA 0.723 5.064 4.340 0.001 0.000 0.273 4 L C -0.191 176.644 176.870 -0.059 0.000 1.013 4 L CA -1.208 53.571 54.840 -0.103 0.000 0.816 4 L CB 2.456 44.437 42.059 -0.131 0.000 1.278 4 L HN 0.728 nan 8.230 nan 0.000 0.431 5 Q N 1.871 121.628 119.800 -0.073 0.000 2.414 5 Q HA 0.317 4.658 4.340 0.001 0.000 0.256 5 Q C -1.164 174.831 176.000 -0.008 0.000 0.974 5 Q CA -0.446 55.340 55.803 -0.029 0.000 0.723 5 Q CB 1.285 30.004 28.738 -0.032 0.000 1.281 5 Q HN 0.493 nan 8.270 nan 0.000 0.470 6 E N 0.841 121.062 120.200 0.036 0.000 2.422 6 E HA 0.524 4.875 4.350 0.001 0.000 0.260 6 E C -0.365 176.297 176.600 0.102 0.000 1.108 6 E CA 0.249 56.721 56.400 0.121 0.000 0.943 6 E CB 0.800 30.616 29.700 0.193 0.000 0.961 6 E HN 0.640 nan 8.360 nan 0.000 0.443 7 S N -0.745 115.034 115.700 0.133 0.000 2.636 7 S HA 0.636 5.107 4.470 0.001 0.000 0.268 7 S C 0.496 175.136 174.600 0.066 0.000 1.159 7 S CA -0.349 57.898 58.200 0.077 0.000 0.815 7 S CB 1.298 64.527 63.200 0.050 0.000 1.130 7 S HN 1.094 nan 8.310 nan 0.000 0.471 8 G N -0.344 108.473 108.800 0.028 0.000 2.175 8 G HA2 0.012 3.973 3.960 0.001 0.000 0.244 8 G HA3 0.012 3.973 3.960 0.001 0.000 0.244 8 G C 0.966 175.845 174.900 -0.036 0.000 0.982 8 G CA 0.357 45.455 45.100 -0.005 0.000 0.641 8 G HN 1.628 nan 8.290 nan 0.000 0.527 9 G N -0.445 108.344 108.800 -0.019 0.000 2.593 9 G HA2 0.669 4.629 3.960 0.001 0.000 0.279 9 G HA3 0.669 4.629 3.960 0.001 0.000 0.279 9 G C 0.918 175.798 174.900 -0.033 0.000 1.329 9 G CA 1.426 46.507 45.100 -0.032 0.000 1.036 9 G HN 2.030 nan 8.290 nan 0.000 0.555 10 G N -2.446 106.340 108.800 -0.023 0.000 2.334 10 G HA2 0.193 4.153 3.960 0.001 0.000 0.315 10 G HA3 0.193 4.153 3.960 0.001 0.000 0.315 10 G C -0.969 173.921 174.900 -0.015 0.000 1.284 10 G CA -0.693 44.397 45.100 -0.017 0.000 0.985 10 G HN 0.772 nan 8.290 nan 0.000 0.504 11 L N 0.270 121.485 121.223 -0.013 0.000 2.331 11 L HA 0.660 5.000 4.340 0.001 0.000 0.278 11 L C 0.109 176.968 176.870 -0.018 0.000 1.106 11 L CA -0.606 54.229 54.840 -0.009 0.000 0.824 11 L CB 1.184 43.239 42.059 -0.005 0.000 1.142 11 L HN 0.473 nan 8.230 nan 0.000 0.443 12 V N 2.646 122.550 119.914 -0.017 0.000 3.049 12 V HA 0.347 4.468 4.120 0.001 0.000 0.309 12 V C -0.750 175.334 176.094 -0.017 0.000 1.148 12 V CA -0.884 61.400 62.300 -0.026 0.000 0.990 12 V CB 2.590 34.386 31.823 -0.044 0.000 1.039 12 V HN 0.568 nan 8.190 nan 0.000 0.430 13 Q N 1.770 121.558 119.800 -0.020 0.000 2.241 13 Q HA 0.662 5.002 4.340 0.001 0.000 0.254 13 Q C 0.220 176.211 176.000 -0.014 0.000 0.917 13 Q CA -0.310 55.485 55.803 -0.014 0.000 0.919 13 Q CB 1.784 30.513 28.738 -0.015 0.000 1.237 13 Q HN 0.973 nan 8.270 nan 0.000 0.434 14 A N 0.932 123.749 122.820 -0.005 0.000 2.583 14 A HA 0.317 4.638 4.320 0.001 0.000 0.231 14 A C 1.309 178.887 177.584 -0.010 0.000 1.065 14 A CA 1.204 53.240 52.037 -0.002 0.000 0.760 14 A CB -0.462 18.542 19.000 0.006 0.000 1.001 14 A HN 1.088 nan 8.150 nan 0.000 0.509 15 G N 1.144 109.937 108.800 -0.011 0.000 2.304 15 G HA2 -0.270 3.690 3.960 0.001 0.000 0.252 15 G HA3 -0.270 3.690 3.960 0.001 0.000 0.252 15 G C 0.246 175.124 174.900 -0.035 0.000 1.014 15 G CA 0.877 45.966 45.100 -0.019 0.000 0.619 15 G HN 0.949 nan 8.290 nan 0.000 0.525 16 D N 0.430 120.805 120.400 -0.042 0.000 2.312 16 D HA 0.588 5.229 4.640 0.001 0.000 0.244 16 D C 0.575 176.820 176.300 -0.091 0.000 1.328 16 D CA 0.893 54.857 54.000 -0.061 0.000 0.965 16 D CB 0.530 41.295 40.800 -0.059 0.000 1.140 16 D HN 0.226 nan 8.370 nan 0.000 0.523 17 S N -0.606 115.028 115.700 -0.111 0.000 2.548 17 S HA 0.620 5.090 4.470 0.001 0.000 0.276 17 S C -1.489 173.010 174.600 -0.167 0.000 1.129 17 S CA -0.632 57.475 58.200 -0.155 0.000 0.931 17 S CB 1.596 64.715 63.200 -0.135 0.000 1.068 17 S HN 0.326 nan 8.310 nan 0.000 0.480 18 L N 2.513 123.597 121.223 -0.231 0.000 2.422 18 L HA 0.657 4.997 4.340 0.001 0.000 0.264 18 L C -0.880 175.833 176.870 -0.261 0.000 0.984 18 L CA -0.396 54.311 54.840 -0.222 0.000 0.819 18 L CB 1.851 43.769 42.059 -0.235 0.000 1.330 18 L HN 0.704 nan 8.230 nan 0.000 0.410 19 R N 4.448 124.832 120.500 -0.195 0.000 2.437 19 R HA 0.700 5.041 4.340 0.001 0.000 0.310 19 R C -1.637 174.583 176.300 -0.135 0.000 0.955 19 R CA -0.618 55.376 56.100 -0.176 0.000 0.851 19 R CB 1.037 31.266 30.300 -0.117 0.000 1.161 19 R HN 0.746 nan 8.270 nan 0.000 0.446 20 L N 2.162 123.264 121.223 -0.202 0.000 2.344 20 L HA 0.530 4.870 4.340 0.001 0.000 0.272 20 L C -0.144 176.770 176.870 0.074 0.000 1.035 20 L CA -0.713 54.039 54.840 -0.146 0.000 0.807 20 L CB 2.119 43.925 42.059 -0.421 0.000 1.237 20 L HN 0.628 nan 8.230 nan 0.000 0.442 21 S N 0.069 115.891 115.700 0.203 0.000 2.599 21 S HA 0.584 5.055 4.470 0.001 0.000 0.294 21 S C -1.260 173.496 174.600 0.259 0.000 1.094 21 S CA -0.627 57.685 58.200 0.186 0.000 0.931 21 S CB 2.189 65.446 63.200 0.094 0.000 1.093 21 S HN 0.696 nan 8.310 nan 0.000 0.488 22 c N 2.490 121.133 118.600 0.073 0.000 2.516 22 c HA 0.742 5.312 4.570 0.001 0.000 0.338 22 c C -1.176 172.788 174.090 -0.211 0.000 1.132 22 c CA -0.212 56.084 56.329 -0.055 0.000 1.310 22 c CB -0.278 42.108 42.510 -0.206 0.000 1.898 22 c HN 0.692 nan 8.230 nan 0.000 0.452 23 V N 5.824 125.615 119.914 -0.204 0.000 2.417 23 V HA 0.751 4.872 4.120 0.001 0.000 0.291 23 V C 0.689 176.602 176.094 -0.301 0.000 1.024 23 V CA -0.140 61.990 62.300 -0.284 0.000 0.861 23 V CB 1.473 33.183 31.823 -0.188 0.000 0.985 23 V HN 1.132 nan 8.190 nan 0.000 0.436 24 A N 3.764 126.310 122.820 -0.457 0.000 2.309 24 A HA 0.697 5.018 4.320 0.001 0.000 0.298 24 A C 0.498 177.934 177.584 -0.248 0.000 1.165 24 A CA -0.351 51.472 52.037 -0.357 0.000 0.821 24 A CB 0.723 19.476 19.000 -0.411 0.000 1.102 24 A HN 1.075 nan 8.150 nan 0.000 0.500 25 S N 2.209 117.809 115.700 -0.168 0.000 2.528 25 S HA 0.566 5.037 4.470 0.001 0.000 0.277 25 S C 0.931 175.479 174.600 -0.086 0.000 1.297 25 S CA 0.227 58.360 58.200 -0.111 0.000 1.052 25 S CB 0.355 63.505 63.200 -0.083 0.000 0.917 25 S HN 2.642 nan 8.310 nan 0.000 0.492 26 G N 2.448 111.211 108.800 -0.061 0.000 2.514 26 G HA2 0.084 4.044 3.960 0.001 0.000 0.265 26 G HA3 0.084 4.044 3.960 0.001 0.000 0.265 26 G C 0.121 175.018 174.900 -0.004 0.000 1.150 26 G CA 0.699 45.781 45.100 -0.029 0.000 0.959 26 G HN 1.470 nan 8.290 nan 0.000 0.556 27 R N -1.313 119.196 120.500 0.015 0.000 2.740 27 R HA 1.030 5.370 4.340 0.001 0.000 0.223 27 R C 2.114 178.463 176.300 0.081 0.000 1.362 27 R CA 1.618 57.746 56.100 0.047 0.000 1.069 27 R CB -0.836 29.488 30.300 0.040 0.000 1.739 27 R HN 2.863 nan 8.270 nan 0.000 0.533 28 A N -1.976 120.908 122.820 0.107 0.000 4.029 28 A HA -0.216 4.104 4.320 0.001 0.000 0.268 28 A C 1.474 179.204 177.584 0.242 0.000 0.943 28 A CA 2.063 54.196 52.037 0.160 0.000 1.137 28 A CB -2.483 16.630 19.000 0.188 0.000 1.074 28 A HN 1.872 nan 8.150 nan 0.000 0.854 29 F N 2.575 122.541 119.950 0.027 0.000 2.095 29 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 29 F C 2.525 178.387 175.800 0.103 0.000 1.104 29 F CA 2.774 60.777 58.000 0.005 0.000 1.232 29 F CB -0.616 38.350 39.000 -0.056 0.000 0.987 29 F HN 0.727 nan 8.300 nan 0.000 0.475 30 S N -0.868 114.813 115.700 -0.032 0.000 2.493 30 S HA -0.179 4.291 4.470 0.001 0.000 0.243 30 S C 1.901 176.429 174.600 -0.121 0.000 0.991 30 S CA 1.145 59.263 58.200 -0.137 0.000 0.957 30 S CB -1.158 62.045 63.200 0.006 0.000 0.756 30 S HN 0.548 nan 8.310 nan 0.000 0.521 31 S N -1.192 114.487 115.700 -0.034 0.000 2.540 31 S HA 0.305 4.775 4.470 0.001 0.000 0.218 31 S C -0.057 174.479 174.600 -0.106 0.000 0.977 31 S CA -0.834 57.335 58.200 -0.052 0.000 0.918 31 S CB -0.444 62.739 63.200 -0.028 0.000 0.806 31 S HN 0.533 nan 8.310 nan 0.000 0.496 32 Y N 1.760 121.924 120.300 -0.227 0.000 2.320 32 Y HA 0.601 5.151 4.550 -0.000 0.000 0.334 32 Y C 1.082 176.863 175.900 -0.197 0.000 1.055 32 Y CA -0.320 57.667 58.100 -0.188 0.000 1.143 32 Y CB 1.297 39.667 38.460 -0.149 0.000 1.193 32 Y HN 0.284 nan 8.280 nan 0.000 0.477 33 G N 4.764 113.538 108.800 -0.044 0.000 2.415 33 G HA2 0.456 4.416 3.960 0.001 0.000 0.269 33 G HA3 0.456 4.416 3.960 0.001 0.000 0.269 33 G C -0.624 174.365 174.900 0.149 0.000 1.209 33 G CA -0.640 44.468 45.100 0.013 0.000 0.835 33 G HN 0.376 nan 8.290 nan 0.000 0.534 34 M N 0.632 120.330 119.600 0.164 0.000 2.602 34 M HA 0.660 5.141 4.480 0.001 0.000 0.312 34 M C 0.214 176.658 176.300 0.241 0.000 1.181 34 M CA -0.775 54.645 55.300 0.200 0.000 0.910 34 M CB 1.862 34.547 32.600 0.141 0.000 1.723 34 M HN 0.680 nan 8.290 nan 0.000 0.459 35 G N 0.620 109.483 108.800 0.106 0.000 2.696 35 G HA2 0.670 4.631 3.960 0.001 0.000 0.295 35 G HA3 0.670 4.631 3.960 0.001 0.000 0.295 35 G C -2.613 172.230 174.900 -0.096 0.000 1.398 35 G CA -0.526 44.641 45.100 0.111 0.000 0.920 35 G HN 0.644 nan 8.290 nan 0.000 0.492 36 W N 0.274 121.587 121.300 0.022 0.000 2.606 36 W HA 0.773 5.435 4.660 0.003 0.000 0.332 36 W C -0.898 175.573 176.519 -0.079 0.000 1.052 36 W CA -0.523 56.888 57.345 0.110 0.000 1.223 36 W CB 1.987 31.516 29.460 0.114 0.000 1.383 36 W HN 0.316 nan 8.180 nan 0.000 0.524 37 F N 1.415 121.598 119.950 0.389 0.000 2.620 37 F HA 0.688 5.217 4.527 0.003 0.000 0.320 37 F C 0.017 175.968 175.800 0.252 0.000 1.069 37 F CA -1.691 56.486 58.000 0.295 0.000 0.953 37 F CB 1.913 41.121 39.000 0.347 0.000 1.322 37 F HN 0.257 nan 8.300 nan 0.000 0.479 38 R N 0.666 121.296 120.500 0.218 0.000 2.740 38 R HA 0.681 5.022 4.340 0.001 0.000 0.273 38 R C -1.866 174.451 176.300 0.027 0.000 0.998 38 R CA -1.050 54.981 56.100 -0.115 0.000 0.900 38 R CB 2.385 32.163 30.300 -0.870 0.000 1.223 38 R HN 0.707 nan 8.270 nan 0.000 0.466 39 Q N 1.957 121.781 119.800 0.041 0.000 2.309 39 Q HA 0.588 4.928 4.340 0.001 0.000 0.270 39 Q C -1.507 174.505 176.000 0.020 0.000 1.023 39 Q CA -0.584 55.263 55.803 0.074 0.000 0.758 39 Q CB 2.180 31.018 28.738 0.166 0.000 1.247 39 Q HN 0.814 nan 8.270 nan 0.000 0.455 40 A N 4.709 127.534 122.820 0.009 0.000 2.295 40 A HA 0.737 5.058 4.320 0.001 0.000 0.318 40 A C -2.462 175.137 177.584 0.025 0.000 1.134 40 A CA -1.704 50.342 52.037 0.015 0.000 0.827 40 A CB 0.342 19.349 19.000 0.011 0.000 1.136 40 A HN 0.624 nan 8.150 nan 0.000 0.493 41 P HA 0.243 nan 4.420 nan 0.000 0.261 41 P C 0.963 178.276 177.300 0.021 0.000 1.183 41 P CA 1.967 65.082 63.100 0.025 0.000 0.761 41 P CB 0.520 32.235 31.700 0.025 0.000 0.785 42 G N 1.966 110.777 108.800 0.018 0.000 2.179 42 G HA2 -0.249 3.711 3.960 0.001 0.000 0.260 42 G HA3 -0.249 3.711 3.960 0.001 0.000 0.260 42 G C 0.061 174.971 174.900 0.015 0.000 0.977 42 G CA 0.053 45.162 45.100 0.015 0.000 0.641 42 G HN 0.556 nan 8.290 nan 0.000 0.533 43 K N 0.187 120.598 120.400 0.018 0.000 2.350 43 K HA 0.571 4.891 4.320 0.001 0.000 0.241 43 K C -0.204 176.409 176.600 0.020 0.000 0.994 43 K CA -0.901 55.397 56.287 0.020 0.000 0.839 43 K CB 1.817 34.330 32.500 0.022 0.000 1.244 43 K HN 0.266 nan 8.250 nan 0.000 0.443 44 E N 1.404 121.618 120.200 0.023 0.000 2.349 44 E HA 0.113 4.463 4.350 0.001 0.000 0.265 44 E C -0.355 176.270 176.600 0.041 0.000 1.064 44 E CA -0.610 55.802 56.400 0.020 0.000 0.886 44 E CB 1.111 30.823 29.700 0.020 0.000 1.036 44 E HN 0.248 nan 8.360 nan 0.000 0.413 45 R N 1.005 121.524 120.500 0.031 0.000 2.538 45 R HA 0.146 4.487 4.340 0.001 0.000 0.282 45 R C -1.017 175.386 176.300 0.172 0.000 1.009 45 R CA 0.160 56.309 56.100 0.082 0.000 1.063 45 R CB 0.303 30.591 30.300 -0.019 0.000 0.945 45 R HN 0.525 nan 8.270 nan 0.000 0.414 46 A N 4.576 127.529 122.820 0.220 0.000 2.356 46 A HA 0.402 4.722 4.320 0.001 0.000 0.323 46 A C -0.993 176.782 177.584 0.318 0.000 1.119 46 A CA -0.764 51.421 52.037 0.247 0.000 0.790 46 A CB 0.847 19.918 19.000 0.118 0.000 1.273 46 A HN 0.712 nan 8.150 nan 0.000 0.452 47 F N 2.384 122.397 119.950 0.105 0.000 2.572 47 F HA 0.348 4.875 4.527 0.000 0.000 0.370 47 F C 0.687 176.362 175.800 -0.208 0.000 1.103 47 F CA 0.492 58.325 58.000 -0.279 0.000 1.286 47 F CB 0.823 39.746 39.000 -0.128 0.000 1.105 47 F HN 0.201 nan 8.300 nan 0.000 0.583 48 V N 3.971 123.185 119.914 -1.166 0.000 2.950 48 V HA 0.551 4.671 4.120 0.001 0.000 0.231 48 V C 0.422 175.832 176.094 -1.140 0.000 1.205 48 V CA 0.649 62.446 62.300 -0.840 0.000 1.239 48 V CB -0.059 31.606 31.823 -0.264 0.000 1.050 48 V HN 0.988 nan 8.190 nan 0.000 0.498 49 A N -0.932 121.207 122.820 -1.135 0.000 2.601 49 A HA 0.939 5.260 4.320 0.001 0.000 0.291 49 A C -1.296 176.228 177.584 -0.101 0.000 1.075 49 A CA 0.112 51.786 52.037 -0.605 0.000 0.671 49 A CB 1.544 20.413 19.000 -0.218 0.000 1.277 49 A HN 1.087 nan 8.150 nan 0.000 0.417 50 A N -0.013 122.853 122.820 0.076 0.000 2.612 50 A HA 0.829 5.149 4.320 0.001 0.000 0.293 50 A C -1.522 176.117 177.584 0.092 0.000 1.075 50 A CA -0.077 52.102 52.037 0.236 0.000 0.680 50 A CB 1.027 20.289 19.000 0.437 0.000 1.279 50 A HN 2.082 nan 8.150 nan 0.000 0.411 51 I N 1.203 121.847 120.570 0.124 0.000 2.607 51 I HA 0.490 4.661 4.170 0.001 0.000 0.290 51 I C 0.452 176.607 176.117 0.064 0.000 1.129 51 I CA -0.237 61.111 61.300 0.080 0.000 1.042 51 I CB 2.147 40.209 38.000 0.104 0.000 1.242 51 I HN 0.998 nan 8.210 nan 0.000 0.421 52 S N 6.515 122.238 115.700 0.038 0.000 2.606 52 S HA 0.173 4.643 4.470 0.001 0.000 0.257 52 S C 1.257 175.850 174.600 -0.013 0.000 1.327 52 S CA -0.190 58.016 58.200 0.010 0.000 0.984 52 S CB 0.868 64.072 63.200 0.007 0.000 0.941 52 S HN 0.884 nan 8.310 nan 0.000 0.576 53 R N 0.300 120.775 120.500 -0.041 0.000 2.152 53 R HA -0.114 4.227 4.340 0.001 0.000 0.232 53 R C 2.339 178.610 176.300 -0.049 0.000 1.117 53 R CA 1.716 57.772 56.100 -0.073 0.000 0.981 53 R CB -0.736 29.517 30.300 -0.077 0.000 0.870 53 R HN 0.862 nan 8.270 nan 0.000 0.451 54 S N -1.224 114.465 115.700 -0.018 0.000 2.414 54 S HA 0.032 4.502 4.470 0.001 0.000 0.227 54 S C 0.926 175.535 174.600 0.014 0.000 1.022 54 S CA 0.629 58.828 58.200 -0.003 0.000 0.958 54 S CB 0.371 63.573 63.200 0.004 0.000 0.797 54 S HN 0.327 nan 8.310 nan 0.000 0.493 55 G N -0.279 108.538 108.800 0.029 0.000 2.955 55 G HA2 0.555 4.516 3.960 0.001 0.000 0.336 55 G HA3 0.555 4.516 3.960 0.001 0.000 0.336 55 G C 0.412 175.342 174.900 0.050 0.000 1.264 55 G CA -0.219 44.901 45.100 0.033 0.000 1.096 55 G HN 0.429 nan 8.290 nan 0.000 0.486 56 G N 1.290 110.116 108.800 0.042 0.000 3.020 56 G HA2 0.257 4.217 3.960 0.001 0.000 0.217 56 G HA3 0.257 4.217 3.960 0.001 0.000 0.217 56 G C 0.279 175.213 174.900 0.056 0.000 1.144 56 G CA -0.010 45.120 45.100 0.051 0.000 0.760 56 G HN 0.534 nan 8.290 nan 0.000 0.548 57 L N 3.160 124.412 121.223 0.048 0.000 2.264 57 L HA 0.559 4.899 4.340 0.001 0.000 0.287 57 L C 0.336 177.238 176.870 0.052 0.000 1.039 57 L CA -0.477 54.393 54.840 0.050 0.000 0.829 57 L CB 0.940 43.019 42.059 0.034 0.000 1.211 57 L HN 0.062 nan 8.230 nan 0.000 0.427 58 T N 1.745 116.340 114.554 0.068 0.000 2.952 58 T HA 0.738 5.089 4.350 0.001 0.000 0.286 58 T C -0.385 174.302 174.700 -0.022 0.000 1.024 58 T CA -0.787 61.315 62.100 0.003 0.000 1.029 58 T CB 1.639 70.542 68.868 0.058 0.000 1.094 58 T HN 0.640 nan 8.240 nan 0.000 0.515 59 Q N 0.164 119.857 119.800 -0.179 0.000 2.345 59 Q HA 0.538 4.878 4.340 0.001 0.000 0.275 59 Q C -1.956 173.965 176.000 -0.132 0.000 1.063 59 Q CA -0.788 55.015 55.803 0.000 0.000 0.819 59 Q CB 2.676 31.509 28.738 0.157 0.000 1.356 59 Q HN 0.759 nan 8.270 nan 0.000 0.418 60 Y N -0.380 120.097 120.300 0.295 0.000 2.504 60 Y HA 0.557 5.108 4.550 0.001 0.000 0.344 60 Y C -0.392 175.622 175.900 0.190 0.000 1.023 60 Y CA -0.997 57.198 58.100 0.157 0.000 1.020 60 Y CB 1.977 40.477 38.460 0.067 0.000 1.282 60 Y HN 0.740 nan 8.280 nan 0.000 0.454 61 A N 2.121 125.061 122.820 0.198 0.000 2.492 61 A HA 0.129 4.449 4.320 0.001 0.000 0.254 61 A C 1.468 179.104 177.584 0.087 0.000 1.091 61 A CA 0.064 52.189 52.037 0.147 0.000 0.768 61 A CB 0.267 19.264 19.000 -0.004 0.000 1.028 61 A HN 1.015 nan 8.150 nan 0.000 0.498 62 E N 2.551 122.800 120.200 0.081 0.000 2.049 62 E HA -0.237 4.113 4.350 0.001 0.000 0.198 62 E C 1.615 178.217 176.600 0.003 0.000 1.007 62 E CA 1.998 58.423 56.400 0.042 0.000 0.809 62 E CB -0.157 29.563 29.700 0.035 0.000 0.749 62 E HN 0.823 nan 8.360 nan 0.000 0.450 63 S N -0.212 115.482 115.700 -0.010 0.000 2.528 63 S HA -0.118 4.352 4.470 0.001 0.000 0.244 63 S C 1.395 175.949 174.600 -0.078 0.000 0.982 63 S CA 0.725 58.904 58.200 -0.035 0.000 0.953 63 S CB 0.054 63.233 63.200 -0.035 0.000 0.754 63 S HN 0.229 nan 8.310 nan 0.000 0.529 64 L N -0.398 120.763 121.223 -0.104 0.000 3.039 64 L HA 0.453 4.793 4.340 0.001 0.000 0.269 64 L C 0.413 177.227 176.870 -0.093 0.000 1.169 64 L CA 0.051 54.778 54.840 -0.189 0.000 0.986 64 L CB -0.070 41.730 42.059 -0.431 0.000 1.377 64 L HN 0.074 nan 8.230 nan 0.000 0.575 65 K N 0.101 120.443 120.400 -0.097 0.000 2.414 65 K HA 0.407 4.728 4.320 0.001 0.000 0.272 65 K C 1.364 177.892 176.600 -0.120 0.000 0.993 65 K CA 1.225 57.382 56.287 -0.217 0.000 0.964 65 K CB 0.380 32.751 32.500 -0.215 0.000 0.925 65 K HN 0.178 nan 8.250 nan 0.000 0.487 66 G N 3.267 111.982 108.800 -0.141 0.000 2.358 66 G HA2 -0.310 3.651 3.960 0.001 0.000 0.224 66 G HA3 -0.310 3.651 3.960 0.001 0.000 0.224 66 G C 1.041 175.937 174.900 -0.007 0.000 1.073 66 G CA 0.442 45.503 45.100 -0.065 0.000 0.635 66 G HN 0.627 nan 8.290 nan 0.000 0.509 67 R N -0.975 119.574 120.500 0.080 0.000 2.221 67 R HA 0.432 4.772 4.340 0.001 0.000 0.195 67 R C 0.173 176.615 176.300 0.236 0.000 0.956 67 R CA 0.365 56.573 56.100 0.181 0.000 1.064 67 R CB 0.356 30.838 30.300 0.304 0.000 1.049 67 R HN 0.298 nan 8.270 nan 0.000 0.534 68 F N 0.460 120.364 119.950 -0.076 0.000 2.538 68 F HA 0.665 5.192 4.527 0.001 0.000 0.325 68 F C -0.135 175.660 175.800 -0.008 0.000 1.066 68 F CA -1.753 56.222 58.000 -0.042 0.000 0.946 68 F CB 1.871 40.871 39.000 0.001 0.000 1.199 68 F HN -0.117 nan 8.300 nan 0.000 0.473 69 A N 3.117 126.053 122.820 0.193 0.000 2.459 69 A HA 0.688 5.009 4.320 0.001 0.000 0.296 69 A C -1.536 176.191 177.584 0.237 0.000 1.039 69 A CA -0.533 51.653 52.037 0.249 0.000 0.698 69 A CB 1.216 20.278 19.000 0.103 0.000 1.261 69 A HN 0.803 nan 8.150 nan 0.000 0.405 70 I N 2.261 123.030 120.570 0.332 0.000 2.498 70 I HA 0.742 4.912 4.170 0.001 0.000 0.301 70 I C 0.214 176.482 176.117 0.251 0.000 0.984 70 I CA 0.217 61.667 61.300 0.250 0.000 1.204 70 I CB 1.696 39.821 38.000 0.207 0.000 1.362 70 I HN 0.941 nan 8.210 nan 0.000 0.471 71 S N 6.552 122.432 115.700 0.300 0.000 2.615 71 S HA 0.693 5.163 4.470 0.001 0.000 0.269 71 S C -1.110 173.730 174.600 0.400 0.000 1.161 71 S CA -1.068 57.312 58.200 0.299 0.000 0.817 71 S CB 1.967 65.314 63.200 0.245 0.000 1.131 71 S HN 0.904 nan 8.310 nan 0.000 0.467 72 R N 0.158 120.868 120.500 0.350 0.000 2.740 72 R HA 0.733 5.074 4.340 0.001 0.000 0.273 72 R C -2.256 174.259 176.300 0.358 0.000 0.998 72 R CA -0.681 55.634 56.100 0.359 0.000 0.900 72 R CB 1.799 32.270 30.300 0.285 0.000 1.223 72 R HN 0.601 nan 8.270 nan 0.000 0.466 73 D N 1.512 122.135 120.400 0.373 0.000 2.421 73 D HA 0.222 4.862 4.640 0.001 0.000 0.254 73 D C -0.477 175.997 176.300 0.291 0.000 1.238 73 D CA -0.543 53.639 54.000 0.304 0.000 0.919 73 D CB 1.371 42.370 40.800 0.332 0.000 1.152 73 D HN 0.568 nan 8.370 nan 0.000 0.552 74 N N 2.017 120.892 118.700 0.293 0.000 2.459 74 N HA -0.034 4.706 4.740 0.001 0.000 0.181 74 N C 1.355 176.989 175.510 0.206 0.000 1.046 74 N CA 0.504 53.765 53.050 0.351 0.000 0.904 74 N CB 0.099 38.729 38.487 0.239 0.000 0.964 74 N HN 0.474 nan 8.380 nan 0.000 0.444 75 A N 0.056 122.962 122.820 0.144 0.000 2.261 75 A HA 0.275 4.595 4.320 0.001 0.000 0.208 75 A C 1.615 179.239 177.584 0.066 0.000 1.223 75 A CA 1.221 53.313 52.037 0.093 0.000 0.833 75 A CB -0.428 18.620 19.000 0.081 0.000 0.830 75 A HN 0.308 nan 8.150 nan 0.000 0.483 76 K N -1.043 119.389 120.400 0.054 0.000 2.603 76 K HA 0.297 4.618 4.320 0.001 0.000 0.202 76 K C 0.279 176.792 176.600 -0.145 0.000 1.279 76 K CA 0.380 56.662 56.287 -0.009 0.000 1.056 76 K CB -0.975 31.553 32.500 0.046 0.000 1.062 76 K HN 0.290 nan 8.250 nan 0.000 0.606 77 N N 1.183 119.769 118.700 -0.191 0.000 2.696 77 N HA -0.118 4.622 4.740 0.001 0.000 0.249 77 N C -0.528 174.327 175.510 -1.091 0.000 1.090 77 N CA 1.613 54.221 53.050 -0.737 0.000 0.716 77 N CB -1.370 36.807 38.487 -0.517 0.000 1.020 77 N HN 0.644 nan 8.380 nan 0.000 0.548 78 T N -0.885 113.322 114.554 -0.579 0.000 2.856 78 T HA 0.617 4.967 4.350 0.001 0.000 0.283 78 T C -0.296 174.204 174.700 -0.332 0.000 1.008 78 T CA -0.560 61.233 62.100 -0.512 0.000 0.997 78 T CB 2.681 71.247 68.868 -0.503 0.000 0.992 78 T HN -0.044 nan 8.240 nan 0.000 0.454 79 V N 3.540 123.296 119.914 -0.264 0.000 2.628 79 V HA 0.693 4.814 4.120 0.001 0.000 0.306 79 V C -1.677 174.395 176.094 -0.036 0.000 1.045 79 V CA -0.625 61.673 62.300 -0.003 0.000 0.905 79 V CB 1.230 33.202 31.823 0.248 0.000 0.997 79 V HN 0.848 nan 8.190 nan 0.000 0.436 80 Y N 5.066 125.595 120.300 0.382 0.000 2.587 80 Y HA 0.771 5.322 4.550 0.002 0.000 0.337 80 Y C -0.400 175.526 175.900 0.043 0.000 1.065 80 Y CA -1.051 57.182 58.100 0.222 0.000 1.126 80 Y CB 1.930 40.442 38.460 0.087 0.000 1.279 80 Y HN 0.514 nan 8.280 nan 0.000 0.489 81 L N 2.333 123.444 121.223 -0.188 0.000 2.457 81 L HA 0.448 4.789 4.340 0.001 0.000 0.266 81 L C -1.212 175.439 176.870 -0.366 0.000 0.979 81 L CA -0.600 53.946 54.840 -0.490 0.000 0.857 81 L CB 1.407 42.694 42.059 -1.286 0.000 1.213 81 L HN 0.641 nan 8.230 nan 0.000 0.418 82 Q N 4.644 124.303 119.800 -0.236 0.000 2.279 82 Q HA 0.646 4.986 4.340 0.001 0.000 0.256 82 Q C -1.312 174.404 176.000 -0.473 0.000 0.937 82 Q CA 0.324 55.961 55.803 -0.278 0.000 0.933 82 Q CB 1.112 29.750 28.738 -0.166 0.000 1.189 82 Q HN 0.673 nan 8.270 nan 0.000 0.417 83 M N 2.573 121.810 119.600 -0.607 0.000 2.383 83 M HA 0.703 5.183 4.480 0.001 0.000 0.325 83 M C -0.038 175.935 176.300 -0.545 0.000 1.092 83 M CA -0.883 53.825 55.300 -0.987 0.000 0.961 83 M CB 2.300 34.233 32.600 -1.112 0.000 1.672 83 M HN 0.739 nan 8.290 nan 0.000 0.438 84 G N -0.133 108.402 108.800 -0.442 0.000 2.519 84 G HA2 0.553 4.513 3.960 0.001 0.000 0.307 84 G HA3 0.553 4.513 3.960 0.001 0.000 0.307 84 G C -0.480 174.359 174.900 -0.101 0.000 1.266 84 G CA -0.810 44.168 45.100 -0.203 0.000 0.970 84 G HN 0.748 nan 8.290 nan 0.000 0.481 85 S N -0.546 115.114 115.700 -0.066 0.000 3.550 85 S HA -0.171 4.300 4.470 0.001 0.000 0.372 85 S C 0.721 175.323 174.600 0.003 0.000 0.966 85 S CA 0.227 58.414 58.200 -0.022 0.000 1.229 85 S CB -1.663 61.537 63.200 -0.000 0.000 0.917 85 S HN 0.635 nan 8.310 nan 0.000 0.496 86 L N 0.695 121.905 121.223 -0.023 0.000 2.506 86 L HA 0.117 4.457 4.340 0.001 0.000 0.281 86 L C 0.962 177.855 176.870 0.038 0.000 1.228 86 L CA 0.816 55.662 54.840 0.010 0.000 0.850 86 L CB 0.284 42.323 42.059 -0.033 0.000 1.110 86 L HN 0.325 nan 8.230 nan 0.000 0.496 87 K N 3.053 123.497 120.400 0.073 0.000 2.352 87 K HA 0.360 4.680 4.320 0.001 0.000 0.240 87 K C -1.877 174.762 176.600 0.065 0.000 1.017 87 K CA -1.694 54.630 56.287 0.061 0.000 0.851 87 K CB 1.650 34.190 32.500 0.067 0.000 1.261 87 K HN 0.119 nan 8.250 nan 0.000 0.451 88 P HA -0.138 nan 4.420 nan 0.000 0.216 88 P C 0.184 177.523 177.300 0.065 0.000 1.150 88 P CA 1.340 64.471 63.100 0.051 0.000 0.837 88 P CB 0.275 31.997 31.700 0.037 0.000 0.786 89 E N -0.642 119.596 120.200 0.063 0.000 2.401 89 E HA -0.138 4.213 4.350 0.001 0.000 0.199 89 E C 1.113 177.768 176.600 0.092 0.000 1.023 89 E CA 0.891 57.328 56.400 0.062 0.000 0.859 89 E CB -0.817 28.911 29.700 0.047 0.000 0.780 89 E HN 0.335 nan 8.360 nan 0.000 0.523 90 D N -0.165 120.319 120.400 0.140 0.000 2.340 90 D HA -0.007 4.634 4.640 0.001 0.000 0.220 90 D C -0.068 176.403 176.300 0.285 0.000 1.039 90 D CA 0.346 54.494 54.000 0.246 0.000 0.866 90 D CB -0.026 40.967 40.800 0.321 0.000 0.913 90 D HN 0.001 nan 8.370 nan 0.000 0.523 91 T N 1.452 116.111 114.554 0.176 0.000 2.867 91 T HA 0.426 4.777 4.350 0.001 0.000 0.297 91 T C 0.259 175.051 174.700 0.153 0.000 0.989 91 T CA 0.185 62.383 62.100 0.162 0.000 1.159 91 T CB 0.690 69.614 68.868 0.095 0.000 0.928 91 T HN 0.190 nan 8.240 nan 0.000 0.538 92 A N 3.128 126.067 122.820 0.199 0.000 2.456 92 A HA 0.577 4.897 4.320 0.001 0.000 0.294 92 A C -1.274 176.379 177.584 0.115 0.000 1.057 92 A CA -0.833 51.249 52.037 0.075 0.000 0.623 92 A CB 0.658 19.576 19.000 -0.138 0.000 1.338 92 A HN 0.565 nan 8.150 nan 0.000 0.464 93 V N 0.733 120.643 119.914 -0.007 0.000 2.439 93 V HA 0.468 4.588 4.120 0.001 0.000 0.282 93 V C -1.062 174.928 176.094 -0.173 0.000 1.039 93 V CA -0.002 62.255 62.300 -0.071 0.000 0.913 93 V CB 0.618 32.323 31.823 -0.197 0.000 0.983 93 V HN 0.650 nan 8.190 nan 0.000 0.460 94 Y N 4.161 124.391 120.300 -0.116 0.000 2.328 94 Y HA 0.609 5.159 4.550 0.001 0.000 0.337 94 Y C -0.393 175.577 175.900 0.117 0.000 0.966 94 Y CA -0.497 57.684 58.100 0.135 0.000 1.136 94 Y CB 1.421 40.022 38.460 0.235 0.000 1.170 94 Y HN 0.553 nan 8.280 nan 0.000 0.470 95 Y N 1.821 122.413 120.300 0.486 0.000 2.446 95 Y HA 0.551 5.101 4.550 0.001 0.000 0.338 95 Y C 0.300 176.284 175.900 0.140 0.000 1.055 95 Y CA -1.630 56.669 58.100 0.331 0.000 1.101 95 Y CB 1.071 39.731 38.460 0.333 0.000 1.221 95 Y HN 0.657 nan 8.280 nan 0.000 0.460 96 c N 0.498 119.024 118.600 -0.123 0.000 2.365 96 c HA 1.016 5.586 4.570 0.001 0.000 0.349 96 c C 0.088 173.943 174.090 -0.392 0.000 1.191 96 c CA -0.668 55.293 56.329 -0.613 0.000 2.114 96 c CB 0.249 42.119 42.510 -1.066 0.000 2.367 96 c HN 1.038 nan 8.230 nan 0.000 0.530 97 A N 1.347 123.801 122.820 -0.610 0.000 2.527 97 A HA 0.989 5.310 4.320 0.001 0.000 0.293 97 A C -0.294 177.063 177.584 -0.378 0.000 1.117 97 A CA -0.006 51.469 52.037 -0.936 0.000 0.723 97 A CB 1.370 19.074 19.000 -2.161 0.000 1.313 97 A HN 2.069 nan 8.150 nan 0.000 0.411 98 G N 0.156 108.892 108.800 -0.108 0.000 2.590 98 G HA2 0.516 4.476 3.960 0.001 0.000 0.310 98 G HA3 0.516 4.476 3.960 0.001 0.000 0.310 98 G C -1.808 173.363 174.900 0.452 0.000 1.347 98 G CA -0.275 45.016 45.100 0.318 0.000 0.963 98 G HN 0.666 nan 8.290 nan 0.000 0.494 99 D N 2.294 122.858 120.400 0.273 0.000 2.349 99 D HA 0.202 4.842 4.640 0.001 0.000 0.232 99 D C 1.295 177.333 176.300 -0.436 0.000 1.071 99 D CA -0.780 53.127 54.000 -0.154 0.000 0.832 99 D CB 1.809 42.386 40.800 -0.372 0.000 1.086 99 D HN 0.098 nan 8.370 nan 0.000 0.504 100 L N 4.856 125.757 121.223 -0.537 0.000 2.083 100 L HA -0.087 4.254 4.340 0.001 0.000 0.209 100 L C 1.059 177.531 176.870 -0.662 0.000 1.083 100 L CA 1.741 56.055 54.840 -0.876 0.000 0.752 100 L CB -0.792 40.874 42.059 -0.655 0.000 0.899 100 L HN 0.563 nan 8.230 nan 0.000 0.433 101 Y N 0.138 120.233 120.300 -0.341 0.000 2.632 101 Y HA 0.247 4.797 4.550 0.001 0.000 0.301 101 Y C 1.914 177.684 175.900 -0.216 0.000 1.172 101 Y CA 0.646 58.602 58.100 -0.239 0.000 1.328 101 Y CB -0.382 37.963 38.460 -0.192 0.000 1.016 101 Y HN 0.342 nan 8.280 nan 0.000 0.529 102 G N -0.439 108.269 108.800 -0.155 0.000 2.157 102 G HA2 -0.274 3.687 3.960 0.001 0.000 0.248 102 G HA3 -0.274 3.687 3.960 0.001 0.000 0.248 102 G C 0.667 175.524 174.900 -0.073 0.000 0.979 102 G CA 0.629 45.652 45.100 -0.129 0.000 0.650 102 G HN 0.442 nan 8.290 nan 0.000 0.529 103 L N -0.309 120.873 121.223 -0.068 0.000 2.515 103 L HA 0.563 4.904 4.340 0.001 0.000 0.202 103 L C 1.653 178.499 176.870 -0.039 0.000 1.056 103 L CA 0.690 55.499 54.840 -0.051 0.000 0.847 103 L CB -0.100 41.923 42.059 -0.060 0.000 1.131 103 L HN 1.232 nan 8.230 nan 0.000 0.484 104 G N 0.731 109.473 108.800 -0.096 0.000 2.733 104 G HA2 -0.028 3.932 3.960 0.001 0.000 0.686 104 G HA3 -0.028 3.932 3.960 0.001 0.000 0.686 104 G C -0.378 174.475 174.900 -0.078 0.000 1.373 104 G CA -0.189 44.888 45.100 -0.040 0.000 0.838 104 G HN 0.592 nan 8.290 nan 0.000 0.588 105 S N -0.680 115.009 115.700 -0.018 0.000 2.636 105 S HA 0.698 5.168 4.470 0.001 0.000 0.268 105 S C 0.787 175.223 174.600 -0.274 0.000 1.159 105 S CA 0.406 58.541 58.200 -0.109 0.000 0.815 105 S CB 1.198 64.268 63.200 -0.218 0.000 1.130 105 S HN 2.107 nan 8.310 nan 0.000 0.471 106 H N 0.188 118.904 119.070 -0.591 0.000 2.548 106 H HA 0.323 4.880 4.556 0.002 0.000 0.268 106 H C 0.068 175.281 175.328 -0.193 0.000 0.975 106 H CA -0.054 55.364 56.048 -1.049 0.000 1.195 106 H CB -0.327 28.987 29.762 -0.746 0.000 1.397 106 H HN 0.344 nan 8.280 nan 0.000 0.572 107 M N 1.972 121.347 119.600 -0.375 0.000 2.120 107 M HA 0.117 4.598 4.480 0.001 0.000 0.354 107 M C 1.394 177.895 176.300 0.335 0.000 1.287 107 M CA -0.192 55.055 55.300 -0.088 0.000 1.103 107 M CB 1.389 33.824 32.600 -0.276 0.000 1.623 107 M HN 0.257 nan 8.290 nan 0.000 0.471 108 E N 2.380 122.797 120.200 0.362 0.000 2.118 108 E HA -0.239 4.112 4.350 0.001 0.000 0.195 108 E C 1.092 177.885 176.600 0.321 0.000 0.992 108 E CA 1.273 57.831 56.400 0.264 0.000 0.804 108 E CB 0.287 30.020 29.700 0.055 0.000 0.741 108 E HN 0.606 nan 8.360 nan 0.000 0.458 109 N N 0.775 119.573 118.700 0.163 0.000 2.247 109 N HA -0.185 4.556 4.740 0.001 0.000 0.189 109 N C 0.342 175.918 175.510 0.111 0.000 1.009 109 N CA 1.154 54.264 53.050 0.100 0.000 0.872 109 N CB -0.011 38.484 38.487 0.013 0.000 0.980 109 N HN 0.302 nan 8.380 nan 0.000 0.436 110 E N -1.193 119.071 120.200 0.106 0.000 2.585 110 E HA 0.132 4.483 4.350 0.001 0.000 0.206 110 E C -0.897 175.541 176.600 -0.270 0.000 1.007 110 E CA -0.182 56.160 56.400 -0.096 0.000 1.028 110 E CB 0.306 29.867 29.700 -0.232 0.000 1.087 110 E HN 0.268 nan 8.360 nan 0.000 0.455 111 Y N 0.509 120.821 120.300 0.019 0.000 2.376 111 Y HA 0.122 4.672 4.550 -0.000 0.000 0.340 111 Y C 1.085 176.971 175.900 -0.024 0.000 0.965 111 Y CA -1.216 56.822 58.100 -0.102 0.000 1.078 111 Y CB 1.204 39.373 38.460 -0.485 0.000 1.193 111 Y HN 0.013 nan 8.280 nan 0.000 0.452 112 D N -0.385 120.089 120.400 0.122 0.000 2.213 112 D HA -0.003 4.638 4.640 0.001 0.000 0.205 112 D C -0.105 176.272 176.300 0.128 0.000 0.961 112 D CA 0.546 54.630 54.000 0.140 0.000 0.853 112 D CB 0.326 41.194 40.800 0.114 0.000 0.967 112 D HN 0.280 nan 8.370 nan 0.000 0.496 113 S N -0.409 115.299 115.700 0.014 0.000 2.537 113 S HA 0.479 4.949 4.470 0.001 0.000 0.301 113 S C -1.302 173.103 174.600 -0.325 0.000 1.092 113 S CA -0.788 57.389 58.200 -0.039 0.000 1.048 113 S CB 1.376 64.554 63.200 -0.038 0.000 1.053 113 S HN 0.227 nan 8.310 nan 0.000 0.501 114 W N 0.474 121.756 121.300 -0.029 0.000 2.998 114 W HA 0.607 5.266 4.660 -0.001 0.000 0.335 114 W C 0.514 177.011 176.519 -0.036 0.000 1.110 114 W CA -0.675 56.628 57.345 -0.070 0.000 1.230 114 W CB 1.270 30.659 29.460 -0.119 0.000 1.405 114 W HN 0.874 nan 8.180 nan 0.000 0.493 115 G N 0.655 109.579 108.800 0.206 0.000 2.621 115 G HA2 0.267 4.228 3.960 0.001 0.000 0.271 115 G HA3 0.267 4.228 3.960 0.001 0.000 0.271 115 G C 0.527 175.589 174.900 0.270 0.000 1.236 115 G CA -0.285 44.911 45.100 0.161 0.000 0.958 115 G HN 0.660 nan 8.290 nan 0.000 0.512 116 Q N -1.417 118.499 119.800 0.193 0.000 2.354 116 Q HA 0.417 4.757 4.340 0.001 0.000 0.203 116 Q C 1.006 177.136 176.000 0.217 0.000 0.933 116 Q CA 0.512 56.435 55.803 0.199 0.000 0.901 116 Q CB 0.198 29.000 28.738 0.106 0.000 1.007 116 Q HN 1.486 nan 8.270 nan 0.000 0.495 117 G N -0.426 108.439 108.800 0.110 0.000 2.629 117 G HA2 0.002 3.963 3.960 0.001 0.000 0.686 117 G HA3 0.002 3.963 3.960 0.001 0.000 0.686 117 G C -0.943 173.904 174.900 -0.088 0.000 1.232 117 G CA -0.341 44.623 45.100 -0.226 0.000 0.803 117 G HN 0.303 nan 8.290 nan 0.000 0.638 118 T N -0.410 114.109 114.554 -0.059 0.000 2.952 118 T HA 0.591 4.942 4.350 0.001 0.000 0.305 118 T C -0.335 174.396 174.700 0.052 0.000 1.064 118 T CA -0.110 62.004 62.100 0.022 0.000 1.008 118 T CB 1.793 70.707 68.868 0.076 0.000 1.078 118 T HN 1.151 nan 8.240 nan 0.000 0.459 119 Q N 2.798 122.623 119.800 0.041 0.000 2.261 119 Q HA 0.629 4.969 4.340 0.001 0.000 0.252 119 Q C -1.471 174.575 176.000 0.077 0.000 0.915 119 Q CA -0.293 55.551 55.803 0.069 0.000 0.915 119 Q CB 1.150 29.912 28.738 0.040 0.000 1.204 119 Q HN 0.475 nan 8.270 nan 0.000 0.421 120 V N 4.329 124.323 119.914 0.133 0.000 2.443 120 V HA 0.429 4.549 4.120 0.001 0.000 0.293 120 V C -0.771 175.378 176.094 0.092 0.000 1.021 120 V CA -0.648 61.695 62.300 0.070 0.000 0.848 120 V CB 1.936 33.750 31.823 -0.015 0.000 0.998 120 V HN 0.914 nan 8.190 nan 0.000 0.424 121 T N 4.656 119.237 114.554 0.046 0.000 2.772 121 T HA 0.427 4.777 4.350 0.001 0.000 0.288 121 T C -0.140 174.578 174.700 0.030 0.000 0.994 121 T CA -0.306 61.821 62.100 0.045 0.000 0.951 121 T CB 1.366 70.252 68.868 0.031 0.000 0.933 121 T HN 0.306 nan 8.240 nan 0.000 0.447 122 V N 4.217 124.156 119.914 0.041 0.000 2.217 122 V HA 0.188 4.308 4.120 0.001 0.000 0.264 122 V C 0.556 176.664 176.094 0.024 0.000 1.107 122 V CA -0.985 61.332 62.300 0.028 0.000 0.913 122 V CB -0.066 31.782 31.823 0.042 0.000 1.153 122 V HN 1.044 nan 8.190 nan 0.000 0.469 123 S N 2.910 118.619 115.700 0.015 0.000 2.629 123 S HA 0.103 4.574 4.470 0.001 0.000 0.302 123 S C 0.880 175.487 174.600 0.012 0.000 1.244 123 S CA 0.014 58.222 58.200 0.013 0.000 1.098 123 S CB 0.275 63.479 63.200 0.007 0.000 0.858 123 S HN 0.970 nan 8.310 nan 0.000 0.502 124 S N 0.000 115.709 115.700 0.015 0.000 2.498 124 S HA 0.000 4.471 4.470 0.001 0.000 0.327 124 S CA 0.000 58.208 58.200 0.014 0.000 1.107 124 S CB 0.000 63.209 63.200 0.015 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517