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 1usq_1_F DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWAK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.726 174.900 -0.289 0.000 0.946 0 G CA 0.000 44.912 45.100 -0.313 0.000 0.502 1 S N 0.917 116.193 115.700 -0.706 0.000 2.557 1 S HA 0.781 5.251 4.470 0.000 0.000 0.291 1 S C -1.070 173.364 174.600 -0.276 0.000 1.116 1 S CA -0.683 57.327 58.200 -0.316 0.000 0.992 1 S CB 1.213 64.262 63.200 -0.251 0.000 1.028 1 S HN 0.753 nan 8.310 nan 0.000 0.484 2 F N 3.783 123.675 119.950 -0.096 0.000 2.408 2 F HA 0.565 5.092 4.527 0.000 0.000 0.344 2 F C 0.070 175.774 175.800 -0.159 0.000 1.112 2 F CA -0.153 57.833 58.000 -0.024 0.000 1.096 2 F CB 1.370 40.443 39.000 0.122 0.000 1.129 2 F HN 0.451 nan 8.300 nan 0.000 0.486 3 T N 7.802 121.699 114.554 -1.094 0.000 2.821 3 T HA 0.304 4.654 4.350 0.000 0.000 0.307 3 T C -2.641 171.247 174.700 -1.354 0.000 1.034 3 T CA -1.387 60.065 62.100 -1.081 0.000 0.953 3 T CB 0.993 69.103 68.868 -1.263 0.000 0.968 3 T HN 0.318 nan 8.240 nan 0.000 0.462 4 P HA 0.248 nan 4.420 nan 0.000 0.267 4 P C -0.373 176.758 177.300 -0.282 0.000 1.209 4 P CA -0.011 62.827 63.100 -0.436 0.000 0.763 4 P CB 0.523 32.205 31.700 -0.030 0.000 0.816 5 S N 2.316 117.931 115.700 -0.142 0.000 2.612 5 S HA 0.577 5.047 4.470 0.000 0.000 0.167 5 S C -0.488 174.160 174.600 0.080 0.000 0.961 5 S CA 0.190 58.381 58.200 -0.016 0.000 1.085 5 S CB -0.739 62.474 63.200 0.022 0.000 1.477 5 S HN 0.755 nan 8.310 nan 0.000 0.413 6 G N 1.672 110.526 108.800 0.090 0.000 2.344 6 G HA2 0.429 4.389 3.960 0.000 0.000 0.282 6 G HA3 0.429 4.389 3.960 0.000 0.000 0.282 6 G C -0.532 174.429 174.900 0.102 0.000 1.281 6 G CA 0.187 45.354 45.100 0.112 0.000 0.877 6 G HN 1.113 nan 8.290 nan 0.000 0.494 7 T N -2.411 112.203 114.554 0.101 0.000 2.922 7 T HA 0.767 5.117 4.350 0.000 0.000 0.281 7 T C -0.194 174.559 174.700 0.089 0.000 1.005 7 T CA -0.224 61.925 62.100 0.082 0.000 0.982 7 T CB 1.846 70.752 68.868 0.062 0.000 1.158 7 T HN 0.712 nan 8.240 nan 0.000 0.566 8 T N 0.582 115.176 114.554 0.067 0.000 2.823 8 T HA 0.673 5.023 4.350 0.000 0.000 0.279 8 T C 0.163 174.886 174.700 0.037 0.000 0.998 8 T CA -0.664 61.471 62.100 0.058 0.000 0.994 8 T CB 1.185 70.085 68.868 0.053 0.000 0.960 8 T HN 0.996 nan 8.240 nan 0.000 0.448 9 G N 1.482 110.297 108.800 0.026 0.000 2.416 9 G HA2 0.559 4.519 3.960 0.000 0.000 0.324 9 G HA3 0.559 4.519 3.960 0.000 0.000 0.324 9 G C -0.635 174.260 174.900 -0.008 0.000 1.194 9 G CA -0.544 44.559 45.100 0.006 0.000 0.922 9 G HN 0.614 nan 8.290 nan 0.000 0.467 10 T N 1.682 116.230 114.554 -0.010 0.000 2.791 10 T HA 0.450 4.800 4.350 0.000 0.000 0.288 10 T C 0.033 174.721 174.700 -0.022 0.000 0.999 10 T CA -0.241 61.852 62.100 -0.012 0.000 0.952 10 T CB 1.365 70.232 68.868 -0.002 0.000 0.938 10 T HN 0.360 nan 8.240 nan 0.000 0.444 11 T N 5.244 119.779 114.554 -0.032 0.000 2.744 11 T HA 0.393 4.743 4.350 0.000 0.000 0.291 11 T C -0.005 174.688 174.700 -0.012 0.000 0.957 11 T CA -0.593 61.484 62.100 -0.038 0.000 1.002 11 T CB 0.482 69.308 68.868 -0.070 0.000 0.919 11 T HN 0.386 nan 8.240 nan 0.000 0.468 12 K N 2.565 122.963 120.400 -0.005 0.000 2.316 12 K HA 0.727 5.047 4.320 0.000 0.000 0.251 12 K C -1.382 175.233 176.600 0.026 0.000 0.934 12 K CA -1.020 55.279 56.287 0.020 0.000 0.802 12 K CB 2.328 34.836 32.500 0.013 0.000 1.171 12 K HN 0.275 nan 8.250 nan 0.000 0.426 13 L N 0.807 122.069 121.223 0.066 0.000 2.493 13 L HA 0.386 4.726 4.340 0.000 0.000 0.265 13 L C -1.355 175.591 176.870 0.127 0.000 0.954 13 L CA 0.038 54.918 54.840 0.066 0.000 0.844 13 L CB 2.507 44.587 42.059 0.035 0.000 1.302 13 L HN 0.540 nan 8.230 nan 0.000 0.405 14 T N 4.281 118.888 114.554 0.088 0.000 2.749 14 T HA 0.581 4.931 4.350 0.000 0.000 0.287 14 T C -0.460 174.299 174.700 0.098 0.000 0.970 14 T CA -0.270 61.895 62.100 0.110 0.000 0.980 14 T CB 1.116 70.019 68.868 0.059 0.000 0.924 14 T HN 0.380 nan 8.240 nan 0.000 0.456 15 V N 4.772 124.779 119.914 0.154 0.000 2.509 15 V HA 0.669 4.789 4.120 0.000 0.000 0.284 15 V C 0.801 176.942 176.094 0.080 0.000 1.047 15 V CA -0.499 61.852 62.300 0.085 0.000 0.952 15 V CB 1.475 33.332 31.823 0.058 0.000 0.988 15 V HN 1.107 nan 8.190 nan 0.000 0.469 16 T N 1.264 115.843 114.554 0.042 0.000 2.742 16 T HA 0.608 4.958 4.350 0.000 0.000 0.282 16 T C -0.469 174.245 174.700 0.023 0.000 1.025 16 T CA -0.901 61.219 62.100 0.034 0.000 1.020 16 T CB 2.135 71.018 68.868 0.024 0.000 1.317 16 T HN 0.462 nan 8.240 nan 0.000 0.538 17 E N 0.307 120.518 120.200 0.019 0.000 2.849 17 E HA 0.284 4.634 4.350 0.000 0.000 0.257 17 E C 1.126 177.731 176.600 0.009 0.000 1.306 17 E CA -0.731 55.676 56.400 0.013 0.000 1.058 17 E CB 0.857 30.564 29.700 0.012 0.000 1.249 17 E HN 0.775 nan 8.360 nan 0.000 0.638 18 K N 0.112 120.516 120.400 0.006 0.000 2.057 18 K HA -0.102 4.218 4.320 0.000 0.000 0.207 18 K C 0.869 177.472 176.600 0.005 0.000 1.049 18 K CA 0.801 57.091 56.287 0.005 0.000 0.931 18 K CB -0.053 32.449 32.500 0.003 0.000 0.714 18 K HN 0.405 nan 8.250 nan 0.000 0.440 19 C N 2.739 122.042 119.300 0.006 0.000 2.416 19 C HA 0.241 4.701 4.460 0.000 0.000 0.355 19 C C -0.407 174.587 174.990 0.007 0.000 1.211 19 C CA -0.575 58.446 59.018 0.005 0.000 1.699 19 C CB -0.749 26.994 27.740 0.005 0.000 2.310 19 C HN 0.445 nan 8.230 nan 0.000 0.539 20 Q N 4.937 124.741 119.800 0.006 0.000 2.333 20 Q HA 0.608 4.948 4.340 0.000 0.000 0.268 20 Q C -1.560 174.444 176.000 0.007 0.000 1.007 20 Q CA -0.482 55.325 55.803 0.008 0.000 0.810 20 Q CB 1.672 30.415 28.738 0.007 0.000 1.264 20 Q HN 0.689 nan 8.270 nan 0.000 0.452 21 V N 5.301 125.219 119.914 0.007 0.000 2.293 21 V HA 0.419 4.539 4.120 0.000 0.000 0.275 21 V C -0.277 175.820 176.094 0.006 0.000 1.021 21 V CA -0.642 61.661 62.300 0.005 0.000 0.815 21 V CB 1.045 32.870 31.823 0.005 0.000 1.025 21 V HN 0.736 nan 8.190 nan 0.000 0.448 22 R N 3.347 123.850 120.500 0.005 0.000 2.216 22 R HA 0.582 4.922 4.340 0.000 0.000 0.332 22 R C -0.897 175.405 176.300 0.003 0.000 1.056 22 R CA -0.322 55.781 56.100 0.004 0.000 0.901 22 R CB 1.463 31.766 30.300 0.004 0.000 1.039 22 R HN 0.516 nan 8.270 nan 0.000 0.456 23 V N 3.211 123.127 119.914 0.003 0.000 2.448 23 V HA 0.614 4.734 4.120 0.000 0.000 0.295 23 V C 0.814 176.909 176.094 0.001 0.000 1.025 23 V CA -0.160 62.141 62.300 0.002 0.000 0.859 23 V CB 1.179 33.003 31.823 0.001 0.000 0.988 23 V HN 1.085 nan 8.190 nan 0.000 0.431 24 G N 4.779 113.580 108.800 0.001 0.000 2.642 24 G HA2 -0.162 3.798 3.960 0.000 0.000 0.231 24 G HA3 -0.162 3.798 3.960 0.000 0.000 0.231 24 G C -0.559 174.341 174.900 0.000 0.000 1.338 24 G CA -0.305 44.795 45.100 0.000 0.000 0.883 24 G HN 0.693 nan 8.290 nan 0.000 0.570 25 D N -0.269 120.131 120.400 -0.000 0.000 2.390 25 D HA 0.342 4.982 4.640 0.000 0.000 0.236 25 D C 1.032 177.332 176.300 -0.000 0.000 1.189 25 D CA -0.158 53.842 54.000 -0.000 0.000 0.887 25 D CB 0.632 41.432 40.800 -0.001 0.000 1.198 25 D HN 0.700 nan 8.370 nan 0.000 0.444 26 L N 1.846 123.068 121.223 -0.001 0.000 2.540 26 L HA 0.139 4.479 4.340 0.000 0.000 0.276 26 L C 0.415 177.284 176.870 -0.001 0.000 1.212 26 L CA 0.831 55.670 54.840 -0.001 0.000 0.893 26 L CB -0.144 41.913 42.059 -0.002 0.000 1.138 26 L HN 0.558 nan 8.230 nan 0.000 0.491 27 T N 1.458 116.012 114.554 -0.000 0.000 2.865 27 T HA 0.574 4.924 4.350 0.000 0.000 0.294 27 T C -0.466 174.234 174.700 0.000 0.000 1.119 27 T CA -0.955 61.145 62.100 0.000 0.000 1.007 27 T CB 1.008 69.878 68.868 0.004 0.000 1.225 27 T HN 0.309 nan 8.240 nan 0.000 0.515 28 V N 1.528 121.441 119.914 -0.001 0.000 2.446 28 V HA 0.574 4.694 4.120 0.000 0.000 0.276 28 V C 0.563 176.660 176.094 0.006 0.000 1.030 28 V CA 0.045 62.343 62.300 -0.003 0.000 1.033 28 V CB -0.367 31.449 31.823 -0.011 0.000 0.993 28 V HN 1.237 nan 8.190 nan 0.000 0.477 29 A N 6.171 128.993 122.820 0.004 0.000 2.449 29 A HA 0.875 5.195 4.320 0.000 0.000 0.302 29 A C -0.622 176.964 177.584 0.004 0.000 1.048 29 A CA -0.880 51.163 52.037 0.011 0.000 0.708 29 A CB 1.702 20.710 19.000 0.013 0.000 1.274 29 A HN 0.732 nan 8.150 nan 0.000 0.410 30 K N 0.609 121.011 120.400 0.004 0.000 2.477 30 K HA 0.610 4.930 4.320 0.000 0.000 0.255 30 K C -0.296 176.303 176.600 -0.002 0.000 0.952 30 K CA -0.629 55.655 56.287 -0.004 0.000 0.826 30 K CB 2.286 34.776 32.500 -0.017 0.000 1.331 30 K HN 0.879 nan 8.250 nan 0.000 0.437 31 T N -1.189 113.364 114.554 -0.003 0.000 2.868 31 T HA 0.119 4.469 4.350 0.000 0.000 0.292 31 T C 1.131 175.825 174.700 -0.010 0.000 1.028 31 T CA -0.453 61.646 62.100 -0.001 0.000 1.059 31 T CB 0.800 69.668 68.868 0.000 0.000 0.991 31 T HN 0.698 nan 8.240 nan 0.000 0.531 32 R N 1.484 121.979 120.500 -0.009 0.000 2.127 32 R HA 0.044 4.384 4.340 0.000 0.000 0.238 32 R C 2.475 178.765 176.300 -0.018 0.000 1.134 32 R CA 1.363 57.450 56.100 -0.021 0.000 0.975 32 R CB -1.212 29.081 30.300 -0.012 0.000 0.865 32 R HN 0.731 nan 8.270 nan 0.000 0.447 33 G N 0.841 109.636 108.800 -0.009 0.000 2.470 33 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 33 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 33 G C 1.232 176.128 174.900 -0.007 0.000 1.121 33 G CA 0.196 45.292 45.100 -0.007 0.000 0.766 33 G HN 0.399 nan 8.290 nan 0.000 0.553 34 Q N -0.575 119.219 119.800 -0.010 0.000 2.403 34 Q HA 0.261 4.601 4.340 0.000 0.000 0.203 34 Q C 0.791 176.784 176.000 -0.011 0.000 0.932 34 Q CA -0.181 55.617 55.803 -0.008 0.000 0.945 34 Q CB 0.173 28.907 28.738 -0.008 0.000 1.045 34 Q HN 0.399 nan 8.270 nan 0.000 0.511 35 L N 2.345 123.557 121.223 -0.019 0.000 2.727 35 L HA 0.127 4.467 4.340 0.000 0.000 0.237 35 L C 0.546 177.411 176.870 -0.007 0.000 1.370 35 L CA -0.419 54.407 54.840 -0.023 0.000 1.248 35 L CB -0.854 41.175 42.059 -0.050 0.000 1.556 35 L HN 0.094 nan 8.230 nan 0.000 0.420 36 T N -4.373 110.182 114.554 0.002 0.000 2.849 36 T HA 0.148 4.498 4.350 0.000 0.000 0.284 36 T C 0.088 174.798 174.700 0.017 0.000 1.004 36 T CA -0.901 61.204 62.100 0.007 0.000 1.021 36 T CB 1.563 70.435 68.868 0.006 0.000 1.013 36 T HN 0.153 nan 8.240 nan 0.000 0.527 37 D N 0.652 121.060 120.400 0.014 0.000 2.533 37 D HA 0.300 4.940 4.640 0.000 0.000 0.236 37 D C 1.239 177.550 176.300 0.019 0.000 1.137 37 D CA 1.377 55.387 54.000 0.017 0.000 0.867 37 D CB -0.174 40.629 40.800 0.004 0.000 1.170 37 D HN 1.129 nan 8.370 nan 0.000 0.474 38 A N 2.287 125.129 122.820 0.035 0.000 3.172 38 A HA -0.155 4.165 4.320 0.000 0.000 0.263 38 A C 0.939 178.597 177.584 0.124 0.000 1.215 38 A CA 1.018 53.077 52.037 0.037 0.000 1.065 38 A CB -2.300 16.667 19.000 -0.054 0.000 1.148 38 A HN 1.298 nan 8.150 nan 0.000 0.904 39 A N 0.564 123.444 122.820 0.101 0.000 2.546 39 A HA 0.503 4.823 4.320 0.000 0.000 0.243 39 A C -1.469 176.203 177.584 0.147 0.000 1.063 39 A CA -0.087 52.009 52.037 0.097 0.000 0.757 39 A CB -0.170 18.855 19.000 0.042 0.000 0.991 39 A HN 0.516 nan 8.150 nan 0.000 0.503 40 P HA 0.235 nan 4.420 nan 0.000 0.281 40 P C 0.325 177.572 177.300 -0.089 0.000 1.252 40 P CA -0.028 63.076 63.100 0.006 0.000 0.778 40 P CB 0.940 32.658 31.700 0.031 0.000 0.895 41 I N 1.211 121.670 120.570 -0.185 0.000 2.810 41 I HA 0.258 4.428 4.170 0.000 0.000 0.262 41 I C 1.253 177.284 176.117 -0.143 0.000 1.131 41 I CA 0.867 62.087 61.300 -0.135 0.000 1.453 41 I CB 0.011 37.936 38.000 -0.124 0.000 1.161 41 I HN 0.526 nan 8.210 nan 0.000 0.444 42 G N 0.806 109.476 108.800 -0.217 0.000 2.325 42 G HA2 0.263 4.223 3.960 0.000 0.000 0.297 42 G HA3 0.263 4.223 3.960 0.000 0.000 0.297 42 G C -3.177 171.592 174.900 -0.219 0.000 1.448 42 G CA -0.667 44.327 45.100 -0.176 0.000 0.838 42 G HN -0.255 nan 8.290 nan 0.000 0.579 43 P HA 0.624 nan 4.420 nan 0.000 0.284 43 P C -0.819 176.414 177.300 -0.112 0.000 1.258 43 P CA -0.595 62.421 63.100 -0.139 0.000 0.824 43 P CB 2.238 33.885 31.700 -0.089 0.000 1.038 44 V N 1.708 121.561 119.914 -0.102 0.000 2.443 44 V HA 0.258 4.378 4.120 0.000 0.000 0.293 44 V C 0.654 176.727 176.094 -0.035 0.000 1.021 44 V CA -0.515 61.742 62.300 -0.071 0.000 0.848 44 V CB 1.367 33.135 31.823 -0.092 0.000 0.998 44 V HN 0.727 nan 8.190 nan 0.000 0.424 45 T N 2.520 117.058 114.554 -0.026 0.000 2.907 45 T HA 0.656 5.006 4.350 0.000 0.000 0.298 45 T C -0.422 174.287 174.700 0.015 0.000 1.017 45 T CA -0.492 61.593 62.100 -0.024 0.000 1.118 45 T CB 1.493 70.341 68.868 -0.033 0.000 0.948 45 T HN 0.344 nan 8.240 nan 0.000 0.531 46 V N 3.564 123.482 119.914 0.006 0.000 2.577 46 V HA 0.460 4.580 4.120 0.000 0.000 0.303 46 V C -0.854 175.242 176.094 0.002 0.000 1.042 46 V CA -0.788 61.569 62.300 0.095 0.000 0.872 46 V CB 1.827 33.858 31.823 0.345 0.000 0.998 46 V HN 0.896 nan 8.190 nan 0.000 0.423 47 Q N 3.260 123.093 119.800 0.056 0.000 2.337 47 Q HA 0.653 4.993 4.340 0.000 0.000 0.260 47 Q C -0.458 175.594 176.000 0.087 0.000 0.982 47 Q CA -0.171 55.645 55.803 0.021 0.000 0.734 47 Q CB 2.395 31.132 28.738 -0.002 0.000 1.272 47 Q HN 0.901 nan 8.270 nan 0.000 0.461 48 A N 3.079 125.971 122.820 0.120 0.000 2.306 48 A HA 0.839 5.159 4.320 0.000 0.000 0.314 48 A C -0.762 176.876 177.584 0.090 0.000 1.164 48 A CA -0.338 51.785 52.037 0.145 0.000 0.822 48 A CB 0.657 19.787 19.000 0.217 0.000 1.130 48 A HN 0.554 nan 8.150 nan 0.000 0.496 49 L N 0.780 122.049 121.223 0.076 0.000 2.431 49 L HA 0.674 5.014 4.340 0.000 0.000 0.266 49 L C 0.945 177.837 176.870 0.037 0.000 0.978 49 L CA 0.632 55.501 54.840 0.047 0.000 0.822 49 L CB 2.055 44.136 42.059 0.037 0.000 1.310 49 L HN 1.352 nan 8.230 nan 0.000 0.409 50 G N 1.227 110.038 108.800 0.018 0.000 2.176 50 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 50 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 50 G C 0.338 175.220 174.900 -0.030 0.000 1.024 50 G CA 0.288 45.386 45.100 -0.004 0.000 0.755 50 G HN 0.677 nan 8.290 nan 0.000 0.507 51 C N 1.409 120.701 119.300 -0.014 0.000 2.647 51 C HA 0.270 4.730 4.460 0.000 0.000 0.296 51 C C 2.046 177.013 174.990 -0.039 0.000 1.403 51 C CA -0.246 58.745 59.018 -0.044 0.000 1.781 51 C CB -0.757 26.991 27.740 0.014 0.000 2.464 51 C HN 0.724 nan 8.230 nan 0.000 0.559 52 D N 1.768 122.148 120.400 -0.033 0.000 2.221 52 D HA -0.143 4.497 4.640 0.000 0.000 0.204 52 D C 1.398 177.673 176.300 -0.042 0.000 0.982 52 D CA 1.585 55.571 54.000 -0.024 0.000 0.857 52 D CB 0.156 40.945 40.800 -0.019 0.000 0.934 52 D HN 0.521 nan 8.370 nan 0.000 0.475 53 A N -0.150 122.626 122.820 -0.073 0.000 2.564 53 A HA 0.255 4.575 4.320 0.000 0.000 0.279 53 A C 0.498 178.011 177.584 -0.119 0.000 1.232 53 A CA -0.554 51.433 52.037 -0.084 0.000 0.950 53 A CB 0.453 19.403 19.000 -0.084 0.000 1.138 53 A HN -0.044 nan 8.150 nan 0.000 0.526 54 R N -0.225 120.194 120.500 -0.135 0.000 2.867 54 R HA 0.459 4.800 4.340 0.000 0.000 0.268 54 R C -1.086 175.187 176.300 -0.045 0.000 1.014 54 R CA -0.582 55.423 56.100 -0.158 0.000 0.946 54 R CB 0.869 30.917 30.300 -0.419 0.000 1.208 54 R HN 0.342 nan 8.270 nan 0.000 0.477 55 Q N 1.025 120.847 119.800 0.036 0.000 2.349 55 Q HA 0.262 4.602 4.340 0.000 0.000 0.254 55 Q C -0.233 175.850 176.000 0.139 0.000 0.980 55 Q CA -0.491 55.347 55.803 0.059 0.000 0.924 55 Q CB 1.750 30.562 28.738 0.124 0.000 1.209 55 Q HN 0.227 nan 8.270 nan 0.000 0.445 56 V N 2.326 122.279 119.914 0.066 0.000 2.694 56 V HA 0.244 4.365 4.120 0.000 0.000 0.306 56 V C 0.187 176.428 176.094 0.245 0.000 1.054 56 V CA 0.514 62.926 62.300 0.186 0.000 1.161 56 V CB 0.632 32.582 31.823 0.211 0.000 0.916 56 V HN 0.862 nan 8.190 nan 0.000 0.490 57 A N 6.236 129.326 122.820 0.451 0.000 2.587 57 A HA 0.858 5.178 4.320 0.000 0.000 0.293 57 A C -1.605 176.315 177.584 0.560 0.000 1.087 57 A CA -0.643 51.730 52.037 0.559 0.000 0.692 57 A CB 1.646 21.040 19.000 0.656 0.000 1.291 57 A HN 0.556 nan 8.150 nan 0.000 0.407 58 L N 1.160 122.614 121.223 0.386 0.000 2.381 58 L HA 0.581 4.921 4.340 0.000 0.000 0.274 58 L C -0.165 176.621 176.870 -0.139 0.000 0.988 58 L CA -0.388 54.549 54.840 0.162 0.000 0.824 58 L CB 1.430 43.566 42.059 0.128 0.000 1.263 58 L HN 0.933 nan 8.230 nan 0.000 0.410 59 K N 2.063 122.212 120.400 -0.418 0.000 2.274 59 K HA 0.751 5.071 4.320 0.000 0.000 0.262 59 K C -0.375 176.093 176.600 -0.221 0.000 0.961 59 K CA -0.373 55.573 56.287 -0.568 0.000 0.833 59 K CB 1.877 33.666 32.500 -1.185 0.000 1.102 59 K HN 0.755 nan 8.250 nan 0.000 0.436 60 A N 3.714 126.470 122.820 -0.107 0.000 2.340 60 A HA 0.223 4.543 4.320 0.000 0.000 0.268 60 A C -0.615 177.071 177.584 0.170 0.000 1.100 60 A CA -0.514 51.555 52.037 0.053 0.000 0.803 60 A CB 0.297 19.440 19.000 0.239 0.000 1.043 60 A HN 0.860 nan 8.150 nan 0.000 0.488 61 D N 0.977 121.460 120.400 0.138 0.000 2.419 61 D HA 0.147 4.787 4.640 0.000 0.000 0.236 61 D C 1.498 177.923 176.300 0.208 0.000 1.165 61 D CA 0.887 54.971 54.000 0.140 0.000 0.882 61 D CB 0.646 41.487 40.800 0.069 0.000 1.201 61 D HN 0.558 nan 8.370 nan 0.000 0.443 62 T N 0.554 115.185 114.554 0.129 0.000 2.699 62 T HA -0.187 4.163 4.350 0.000 0.000 0.268 62 T C 0.932 175.460 174.700 -0.286 0.000 1.036 62 T CA 1.150 63.185 62.100 -0.110 0.000 1.147 62 T CB -0.107 68.714 68.868 -0.080 0.000 0.862 62 T HN 0.388 nan 8.240 nan 0.000 0.446 63 D N 1.007 121.347 120.400 -0.099 0.000 2.378 63 D HA 0.014 4.654 4.640 0.000 0.000 0.227 63 D C 1.342 177.608 176.300 -0.057 0.000 1.012 63 D CA 0.399 54.370 54.000 -0.049 0.000 0.905 63 D CB -0.182 40.624 40.800 0.009 0.000 0.895 63 D HN 0.342 nan 8.370 nan 0.000 0.532 64 N N -0.169 118.418 118.700 -0.189 0.000 2.187 64 N HA 0.087 4.827 4.740 0.000 0.000 0.212 64 N C -0.185 174.800 175.510 -0.875 0.000 1.152 64 N CA -0.070 52.720 53.050 -0.434 0.000 0.872 64 N CB 0.962 39.394 38.487 -0.092 0.000 1.025 64 N HN 0.201 nan 8.380 nan 0.000 0.514 65 F N -0.811 118.672 119.950 -0.779 0.000 2.662 65 F HA 0.721 5.248 4.527 0.000 0.000 0.312 65 F C -1.082 174.645 175.800 -0.123 0.000 1.113 65 F CA -0.881 56.740 58.000 -0.632 0.000 0.951 65 F CB 1.751 40.477 39.000 -0.457 0.000 1.344 65 F HN -0.289 nan 8.300 nan 0.000 0.462 66 E N 1.160 121.497 120.200 0.228 0.000 2.584 66 E HA 0.118 4.468 4.350 0.000 0.000 0.295 66 E C -1.381 175.343 176.600 0.206 0.000 1.109 66 E CA -0.423 56.104 56.400 0.213 0.000 0.900 66 E CB 1.472 31.329 29.700 0.262 0.000 1.195 66 E HN 0.904 nan 8.360 nan 0.000 0.433 67 Q N 1.836 121.721 119.800 0.141 0.000 2.481 67 Q HA -0.284 4.056 4.340 0.000 0.000 0.272 67 Q C 0.304 176.335 176.000 0.052 0.000 1.157 67 Q CA 1.906 57.763 55.803 0.089 0.000 0.935 67 Q CB -1.893 26.893 28.738 0.081 0.000 1.338 67 Q HN 1.295 nan 8.270 nan 0.000 0.494 68 G N -0.149 108.664 108.800 0.021 0.000 2.153 68 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 68 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 68 G C -0.154 174.675 174.900 -0.118 0.000 0.994 68 G CA 0.728 45.786 45.100 -0.070 0.000 0.698 68 G HN 0.435 nan 8.290 nan 0.000 0.521 69 K N -0.748 119.615 120.400 -0.062 0.000 2.259 69 K HA 0.690 5.010 4.320 0.000 0.000 0.252 69 K C -0.613 175.955 176.600 -0.054 0.000 0.936 69 K CA -0.786 55.535 56.287 0.056 0.000 0.810 69 K CB 1.372 34.050 32.500 0.296 0.000 1.143 69 K HN 0.052 nan 8.250 nan 0.000 0.427 70 F N 2.467 122.537 119.950 0.200 0.000 2.432 70 F HA 0.568 5.095 4.527 0.000 0.000 0.329 70 F C -0.136 175.739 175.800 0.124 0.000 1.076 70 F CA -0.615 57.375 58.000 -0.016 0.000 1.018 70 F CB 1.016 39.964 39.000 -0.086 0.000 1.201 70 F HN 0.406 nan 8.300 nan 0.000 0.489 71 F N 0.024 120.109 119.950 0.224 0.000 2.688 71 F HA 0.608 5.135 4.527 0.000 0.000 0.308 71 F C -1.890 173.928 175.800 0.030 0.000 1.117 71 F CA -1.503 56.506 58.000 0.016 0.000 0.976 71 F CB 0.344 39.168 39.000 -0.294 0.000 1.291 71 F HN 0.105 nan 8.300 nan 0.000 0.439 72 L N 2.903 124.243 121.223 0.196 0.000 2.439 72 L HA 0.488 4.828 4.340 0.000 0.000 0.269 72 L C -0.341 176.731 176.870 0.336 0.000 1.179 72 L CA -0.014 54.941 54.840 0.192 0.000 0.828 72 L CB 0.876 43.031 42.059 0.159 0.000 1.106 72 L HN 0.668 nan 8.230 nan 0.000 0.467 73 I N 1.159 121.899 120.570 0.282 0.000 2.569 73 I HA 0.426 4.596 4.170 0.000 0.000 0.296 73 I C 0.135 176.262 176.117 0.016 0.000 1.028 73 I CA -0.163 61.275 61.300 0.230 0.000 1.082 73 I CB 1.927 40.039 38.000 0.186 0.000 1.264 73 I HN 0.724 nan 8.210 nan 0.000 0.429 74 S N 3.925 119.484 115.700 -0.235 0.000 2.596 74 S HA 0.148 4.618 4.470 0.000 0.000 0.260 74 S C 0.696 175.124 174.600 -0.286 0.000 1.336 74 S CA -0.270 57.550 58.200 -0.634 0.000 0.993 74 S CB 0.513 63.283 63.200 -0.717 0.000 0.923 74 S HN 0.636 nan 8.310 nan 0.000 0.567 75 D N 1.188 121.426 120.400 -0.269 0.000 2.182 75 D HA -0.155 4.485 4.640 0.000 0.000 0.201 75 D C 1.641 177.879 176.300 -0.103 0.000 0.986 75 D CA 1.784 55.699 54.000 -0.143 0.000 0.847 75 D CB -0.601 40.127 40.800 -0.120 0.000 0.942 75 D HN 0.904 nan 8.370 nan 0.000 0.467 76 N N -0.341 118.290 118.700 -0.115 0.000 2.383 76 N HA -0.069 4.671 4.740 0.000 0.000 0.192 76 N C 0.421 175.895 175.510 -0.059 0.000 1.141 76 N CA 0.107 53.112 53.050 -0.075 0.000 0.851 76 N CB -0.039 38.407 38.487 -0.069 0.000 0.976 76 N HN 0.041 nan 8.380 nan 0.000 0.465 77 N N -0.149 118.514 118.700 -0.062 0.000 2.828 77 N HA -0.235 4.506 4.740 0.000 0.000 0.248 77 N C 0.727 176.220 175.510 -0.028 0.000 1.044 77 N CA 0.429 53.461 53.050 -0.030 0.000 0.851 77 N CB -0.545 37.932 38.487 -0.016 0.000 1.136 77 N HN 0.522 nan 8.380 nan 0.000 0.572 78 R N 0.180 120.651 120.500 -0.048 0.000 2.146 78 R HA 0.112 4.452 4.340 0.000 0.000 0.206 78 R C -0.517 175.759 176.300 -0.041 0.000 1.049 78 R CA 0.526 56.601 56.100 -0.042 0.000 1.029 78 R CB 0.317 30.593 30.300 -0.039 0.000 0.949 78 R HN 0.175 nan 8.270 nan 0.000 0.471 79 D N 1.353 121.738 120.400 -0.024 0.000 2.193 79 D HA 0.191 4.831 4.640 0.000 0.000 0.244 79 D C -0.828 175.542 176.300 0.118 0.000 1.064 79 D CA -0.122 53.909 54.000 0.051 0.000 0.845 79 D CB 2.050 42.939 40.800 0.148 0.000 1.148 79 D HN -0.006 nan 8.370 nan 0.000 0.464 80 K N 1.078 121.442 120.400 -0.060 0.000 2.164 80 K HA 0.509 4.829 4.320 0.000 0.000 0.258 80 K C -0.745 175.704 176.600 -0.251 0.000 0.951 80 K CA -0.972 55.156 56.287 -0.265 0.000 0.844 80 K CB 1.999 33.928 32.500 -0.951 0.000 1.099 80 K HN 0.123 nan 8.250 nan 0.000 0.435 81 L N 3.644 124.750 121.223 -0.194 0.000 2.401 81 L HA 0.325 4.665 4.340 0.000 0.000 0.263 81 L C -1.514 175.304 176.870 -0.086 0.000 1.004 81 L CA -0.424 54.296 54.840 -0.200 0.000 0.881 81 L CB 0.253 42.127 42.059 -0.309 0.000 1.219 81 L HN 0.469 nan 8.230 nan 0.000 0.441 82 Y N 4.072 124.428 120.300 0.093 0.000 2.511 82 Y HA 0.430 4.980 4.550 0.000 0.000 0.332 82 Y C 0.736 176.708 175.900 0.120 0.000 1.177 82 Y CA 0.393 58.592 58.100 0.164 0.000 1.422 82 Y CB 0.800 39.322 38.460 0.105 0.000 1.271 82 Y HN 0.500 nan 8.280 nan 0.000 0.550 83 V N 0.398 120.488 119.914 0.293 0.000 3.078 83 V HA 0.599 4.719 4.120 0.000 0.000 0.311 83 V C -0.938 175.257 176.094 0.168 0.000 1.138 83 V CA -1.249 61.154 62.300 0.172 0.000 1.007 83 V CB 2.332 34.198 31.823 0.071 0.000 1.045 83 V HN 0.670 nan 8.190 nan 0.000 0.432 84 N N 1.575 120.348 118.700 0.120 0.000 2.399 84 N HA 0.656 5.396 4.740 0.000 0.000 0.295 84 N C -1.089 174.406 175.510 -0.026 0.000 1.048 84 N CA -0.284 52.812 53.050 0.077 0.000 0.886 84 N CB 2.164 40.702 38.487 0.084 0.000 1.185 84 N HN 0.755 nan 8.380 nan 0.000 0.487 85 I N 1.731 122.149 120.570 -0.254 0.000 2.362 85 I HA 0.389 4.559 4.170 0.000 0.000 0.289 85 I C 0.225 176.006 176.117 -0.559 0.000 0.994 85 I CA -0.509 60.446 61.300 -0.576 0.000 1.158 85 I CB 1.320 38.625 38.000 -1.158 0.000 1.315 85 I HN 0.228 nan 8.210 nan 0.000 0.451 86 R N 8.688 129.025 120.500 -0.273 0.000 2.522 86 R HA 0.443 4.783 4.340 0.000 0.000 0.283 86 R C -2.917 173.354 176.300 -0.048 0.000 1.074 86 R CA -1.463 54.585 56.100 -0.086 0.000 0.925 86 R CB 2.481 32.803 30.300 0.037 0.000 1.205 86 R HN 0.215 nan 8.270 nan 0.000 0.436 87 P HA 0.004 nan 4.420 nan 0.000 0.269 87 P C 0.517 177.899 177.300 0.136 0.000 1.209 87 P CA 0.026 63.136 63.100 0.017 0.000 0.776 87 P CB 1.239 32.908 31.700 -0.050 0.000 0.876 88 T N -1.679 112.986 114.554 0.184 0.000 3.035 88 T HA -0.071 4.279 4.350 0.000 0.000 0.268 88 T C 0.646 175.441 174.700 0.157 0.000 1.109 88 T CA 0.520 62.713 62.100 0.154 0.000 1.119 88 T CB -0.640 68.303 68.868 0.125 0.000 0.900 88 T HN 0.498 nan 8.240 nan 0.000 0.503 89 D N 1.088 121.628 120.400 0.233 0.000 2.511 89 D HA 0.163 4.803 4.640 0.000 0.000 0.276 89 D C 0.485 176.903 176.300 0.197 0.000 1.220 89 D CA -1.016 53.119 54.000 0.225 0.000 1.077 89 D CB 0.126 41.112 40.800 0.310 0.000 1.126 89 D HN -0.089 nan 8.370 nan 0.000 0.583 90 N N -0.910 117.895 118.700 0.174 0.000 2.313 90 N HA 0.036 4.776 4.740 0.000 0.000 0.207 90 N C -0.190 175.401 175.510 0.135 0.000 1.141 90 N CA -0.044 53.083 53.050 0.128 0.000 0.830 90 N CB -0.120 38.421 38.487 0.090 0.000 1.008 90 N HN 0.479 nan 8.380 nan 0.000 0.481 91 S N -0.046 115.774 115.700 0.200 0.000 2.585 91 S HA 0.508 4.979 4.470 0.000 0.000 0.273 91 S C 0.325 175.016 174.600 0.152 0.000 1.339 91 S CA -0.880 57.403 58.200 0.138 0.000 1.028 91 S CB 1.776 65.051 63.200 0.124 0.000 0.906 91 S HN 0.207 nan 8.310 nan 0.000 0.528 92 A N 2.354 125.155 122.820 -0.032 0.000 2.274 92 A HA 0.647 4.967 4.320 0.000 0.000 0.309 92 A C -0.893 176.523 177.584 -0.280 0.000 1.226 92 A CA -0.815 51.187 52.037 -0.057 0.000 0.853 92 A CB -0.066 18.871 19.000 -0.105 0.000 1.146 92 A HN 0.812 nan 8.150 nan 0.000 0.518 93 W N 0.109 121.148 121.300 -0.435 0.000 2.929 93 W HA 0.697 5.357 4.660 0.000 0.000 0.345 93 W C -0.126 175.920 176.519 -0.788 0.000 1.151 93 W CA -0.182 56.702 57.345 -0.769 0.000 1.111 93 W CB 1.874 30.583 29.460 -1.252 0.000 1.449 93 W HN 0.554 nan 8.180 nan 0.000 0.572 94 T N 0.829 114.837 114.554 -0.910 0.000 2.893 94 T HA 0.505 4.855 4.350 0.000 0.000 0.293 94 T C -0.838 173.413 174.700 -0.747 0.000 1.027 94 T CA -0.606 60.977 62.100 -0.862 0.000 0.988 94 T CB 1.630 69.781 68.868 -1.195 0.000 1.043 94 T HN 0.158 nan 8.240 nan 0.000 0.461 95 T N 2.924 117.325 114.554 -0.256 0.000 2.767 95 T HA 0.492 4.842 4.350 0.000 0.000 0.284 95 T C -0.844 173.815 174.700 -0.069 0.000 0.973 95 T CA -0.453 61.656 62.100 0.015 0.000 0.996 95 T CB 0.653 69.640 68.868 0.199 0.000 0.927 95 T HN 0.504 nan 8.240 nan 0.000 0.456 96 D N 3.311 123.695 120.400 -0.027 0.000 2.336 96 D HA 0.169 4.809 4.640 0.000 0.000 0.248 96 D C -0.102 176.195 176.300 -0.004 0.000 1.326 96 D CA -0.504 53.509 54.000 0.023 0.000 0.973 96 D CB 0.240 41.111 40.800 0.118 0.000 1.255 96 D HN 0.518 nan 8.370 nan 0.000 0.558 97 N N 3.103 121.770 118.700 -0.053 0.000 2.667 97 N HA -0.220 4.520 4.740 0.000 0.000 0.263 97 N C 0.957 176.138 175.510 -0.548 0.000 1.038 97 N CA 2.067 55.063 53.050 -0.090 0.000 0.749 97 N CB -0.947 37.590 38.487 0.083 0.000 0.892 97 N HN 0.834 nan 8.380 nan 0.000 0.546 98 G N -1.911 106.291 108.800 -0.996 0.000 2.179 98 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 98 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 98 G C 0.044 174.653 174.900 -0.485 0.000 0.977 98 G CA 0.296 44.382 45.100 -1.691 0.000 0.641 98 G HN 0.807 nan 8.290 nan 0.000 0.533 99 V N 0.645 120.445 119.914 -0.190 0.000 2.459 99 V HA 0.703 4.823 4.120 0.000 0.000 0.295 99 V C -0.479 175.745 176.094 0.215 0.000 1.029 99 V CA -0.757 61.537 62.300 -0.009 0.000 0.874 99 V CB 1.717 33.572 31.823 0.053 0.000 0.985 99 V HN 0.334 nan 8.190 nan 0.000 0.438 100 F N 7.510 127.488 119.950 0.047 0.000 2.366 100 F HA 0.654 5.181 4.527 0.000 0.000 0.366 100 F C -0.514 175.437 175.800 0.253 0.000 1.096 100 F CA -0.990 57.036 58.000 0.043 0.000 1.060 100 F CB 0.663 39.572 39.000 -0.152 0.000 1.282 100 F HN 0.565 nan 8.300 nan 0.000 0.450 101 Y N 2.884 123.066 120.300 -0.197 0.000 2.509 101 Y HA 0.593 5.143 4.550 0.000 0.000 0.341 101 Y C -0.745 174.814 175.900 -0.568 0.000 1.038 101 Y CA -1.651 56.328 58.100 -0.201 0.000 1.089 101 Y CB 0.929 39.215 38.460 -0.290 0.000 1.241 101 Y HN 0.452 nan 8.280 nan 0.000 0.468 102 K N 2.196 122.073 120.400 -0.872 0.000 2.298 102 K HA 0.180 4.500 4.320 0.000 0.000 0.280 102 K C 0.254 176.491 176.600 -0.605 0.000 1.032 102 K CA -0.031 55.351 56.287 -1.508 0.000 0.958 102 K CB 0.443 31.895 32.500 -1.746 0.000 0.978 102 K HN 1.010 nan 8.250 nan 0.000 0.472 103 N N 1.933 120.282 118.700 -0.585 0.000 2.381 103 N HA -0.097 4.643 4.740 0.000 0.000 0.182 103 N C -0.611 174.807 175.510 -0.152 0.000 1.025 103 N CA 0.646 53.545 53.050 -0.251 0.000 0.888 103 N CB 0.237 38.580 38.487 -0.240 0.000 0.965 103 N HN 0.505 nan 8.380 nan 0.000 0.438 104 D N 0.465 120.723 120.400 -0.237 0.000 2.457 104 D HA 0.167 4.807 4.640 0.000 0.000 0.240 104 D C 0.061 176.280 176.300 -0.136 0.000 1.041 104 D CA -0.508 53.406 54.000 -0.144 0.000 0.861 104 D CB 2.665 43.384 40.800 -0.134 0.000 1.394 104 D HN -0.179 nan 8.370 nan 0.000 0.473 105 V N -1.068 118.804 119.914 -0.070 0.000 3.237 105 V HA 0.801 4.921 4.120 0.000 0.000 0.305 105 V C 0.572 176.644 176.094 -0.037 0.000 1.096 105 V CA -0.006 62.264 62.300 -0.051 0.000 1.130 105 V CB 0.616 32.415 31.823 -0.039 0.000 1.048 105 V HN 0.852 nan 8.190 nan 0.000 0.484 106 G N 1.571 110.365 108.800 -0.011 0.000 2.316 106 G HA2 0.180 4.140 3.960 0.000 0.000 0.468 106 G HA3 0.180 4.140 3.960 0.000 0.000 0.468 106 G C -0.560 174.391 174.900 0.085 0.000 1.523 106 G CA -0.331 44.788 45.100 0.033 0.000 0.972 106 G HN 1.177 nan 8.290 nan 0.000 0.667 107 S N 0.800 116.556 115.700 0.093 0.000 4.139 107 S HA 0.232 4.702 4.470 0.000 0.000 0.215 107 S C 0.093 174.808 174.600 0.191 0.000 1.390 107 S CA -0.276 57.997 58.200 0.120 0.000 0.885 107 S CB -0.373 62.868 63.200 0.068 0.000 1.560 107 S HN 0.547 nan 8.310 nan 0.000 0.449 108 W N 2.495 123.825 121.300 0.050 0.000 2.181 108 W HA 0.473 5.133 4.660 0.000 0.000 0.335 108 W C 0.488 177.077 176.519 0.117 0.000 1.310 108 W CA 0.067 57.465 57.345 0.089 0.000 1.226 108 W CB 0.404 29.937 29.460 0.121 0.000 1.155 108 W HN 0.419 nan 8.180 nan 0.000 0.565 109 G N 2.426 110.932 108.800 -0.492 0.000 2.542 109 G HA2 0.732 4.692 3.960 0.000 0.000 0.311 109 G HA3 0.732 4.692 3.960 0.000 0.000 0.311 109 G C -0.843 173.214 174.900 -1.405 0.000 1.298 109 G CA -0.155 44.566 45.100 -0.630 0.000 0.973 109 G HN 1.068 nan 8.290 nan 0.000 0.487 110 G N -0.274 107.785 108.800 -1.234 0.000 2.320 110 G HA2 0.434 4.394 3.960 0.000 0.000 0.296 110 G HA3 0.434 4.394 3.960 0.000 0.000 0.296 110 G C -1.849 172.786 174.900 -0.442 0.000 1.306 110 G CA -0.750 43.690 45.100 -1.100 0.000 0.836 110 G HN 0.581 nan 8.290 nan 0.000 0.517 111 I N 1.066 121.571 120.570 -0.109 0.000 2.404 111 I HA 0.454 4.624 4.170 0.000 0.000 0.293 111 I C -0.345 175.853 176.117 0.134 0.000 0.992 111 I CA -0.989 60.319 61.300 0.014 0.000 1.149 111 I CB 1.427 39.427 38.000 0.000 0.000 1.315 111 I HN 0.264 nan 8.210 nan 0.000 0.446 112 I N 5.192 125.796 120.570 0.056 0.000 2.330 112 I HA 0.341 4.511 4.170 0.000 0.000 0.289 112 I C 0.768 176.803 176.117 -0.136 0.000 1.001 112 I CA -0.203 61.065 61.300 -0.054 0.000 1.193 112 I CB 1.320 39.226 38.000 -0.156 0.000 1.345 112 I HN 0.562 nan 8.210 nan 0.000 0.461 113 G N 7.240 115.964 108.800 -0.127 0.000 2.377 113 G HA2 0.562 4.522 3.960 0.000 0.000 0.299 113 G HA3 0.562 4.522 3.960 0.000 0.000 0.299 113 G C -0.380 174.219 174.900 -0.501 0.000 1.150 113 G CA -0.359 44.540 45.100 -0.334 0.000 0.847 113 G HN 0.375 nan 8.290 nan 0.000 0.501 114 I N 1.828 122.005 120.570 -0.656 0.000 2.362 114 I HA 0.375 4.545 4.170 0.000 0.000 0.289 114 I C -0.928 174.827 176.117 -0.604 0.000 0.994 114 I CA -1.240 59.778 61.300 -0.470 0.000 1.158 114 I CB 0.688 38.507 38.000 -0.303 0.000 1.315 114 I HN 0.371 nan 8.210 nan 0.000 0.451 115 Y N 4.146 124.398 120.300 -0.081 0.000 2.499 115 Y HA 0.463 5.013 4.550 0.000 0.000 0.347 115 Y C 0.294 176.179 175.900 -0.024 0.000 0.987 115 Y CA -1.202 56.869 58.100 -0.048 0.000 1.044 115 Y CB 1.633 40.067 38.460 -0.044 0.000 1.245 115 Y HN 0.162 nan 8.280 nan 0.000 0.461 116 V N 2.122 122.118 119.914 0.136 0.000 2.540 116 V HA -0.054 4.066 4.120 0.000 0.000 0.297 116 V C -0.177 175.981 176.094 0.106 0.000 1.024 116 V CA 0.303 62.656 62.300 0.089 0.000 1.105 116 V CB 0.467 32.319 31.823 0.049 0.000 0.938 116 V HN 0.687 nan 8.190 nan 0.000 0.482 117 D N 4.383 124.854 120.400 0.119 0.000 2.467 117 D HA 0.516 5.156 4.640 0.000 0.000 0.220 117 D C 0.288 176.634 176.300 0.077 0.000 1.103 117 D CA 0.959 55.021 54.000 0.103 0.000 0.886 117 D CB 0.363 41.246 40.800 0.139 0.000 1.025 117 D HN 1.016 nan 8.370 nan 0.000 0.514 118 G N 3.285 112.111 108.800 0.042 0.000 2.879 118 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 118 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 118 G C -0.261 174.657 174.900 0.029 0.000 1.115 118 G CA -0.412 44.702 45.100 0.023 0.000 0.770 118 G HN 0.761 nan 8.290 nan 0.000 0.601 119 Q N 0.493 120.302 119.800 0.015 0.000 2.286 119 Q HA 0.430 4.770 4.340 0.000 0.000 0.290 119 Q C 0.358 176.366 176.000 0.014 0.000 1.049 119 Q CA 1.040 56.850 55.803 0.011 0.000 0.923 119 Q CB 0.660 29.400 28.738 0.004 0.000 1.183 119 Q HN 0.675 nan 8.270 nan 0.000 0.383 120 Q N 2.042 121.847 119.800 0.007 0.000 2.366 120 Q HA 0.109 4.449 4.340 0.000 0.000 0.356 120 Q C -0.142 175.847 176.000 -0.017 0.000 0.866 120 Q CA 0.300 56.105 55.803 0.004 0.000 1.109 120 Q CB 0.798 29.541 28.738 0.008 0.000 1.361 120 Q HN 0.984 nan 8.270 nan 0.000 0.404 121 T N -3.039 111.509 114.554 -0.011 0.000 3.155 121 T HA 0.002 4.352 4.350 0.000 0.000 0.264 121 T C 1.027 175.720 174.700 -0.010 0.000 1.160 121 T CA 0.673 62.765 62.100 -0.013 0.000 1.075 121 T CB 0.005 68.869 68.868 -0.007 0.000 0.921 121 T HN 0.082 nan 8.240 nan 0.000 0.533 122 N N 0.982 119.678 118.700 -0.007 0.000 2.235 122 N HA 0.130 4.870 4.740 0.000 0.000 0.209 122 N C -0.312 175.198 175.510 -0.000 0.000 1.122 122 N CA 0.027 53.077 53.050 -0.001 0.000 0.845 122 N CB 0.416 38.905 38.487 0.004 0.000 1.004 122 N HN 0.385 nan 8.380 nan 0.000 0.499 123 T N 3.033 117.575 114.554 -0.021 0.000 2.902 123 T HA 0.110 4.460 4.350 0.000 0.000 0.301 123 T C -2.386 172.328 174.700 0.025 0.000 1.012 123 T CA -0.535 61.546 62.100 -0.032 0.000 1.151 123 T CB 0.866 69.644 68.868 -0.150 0.000 0.946 123 T HN 0.065 nan 8.240 nan 0.000 0.542 124 P HA 0.219 nan 4.420 nan 0.000 0.268 124 P C -2.456 174.948 177.300 0.174 0.000 1.205 124 P CA -1.396 61.770 63.100 0.110 0.000 0.771 124 P CB -0.264 31.503 31.700 0.112 0.000 0.858 125 P HA 0.305 nan 4.420 nan 0.000 0.265 125 P C 0.216 177.597 177.300 0.134 0.000 1.193 125 P CA 0.826 64.000 63.100 0.123 0.000 0.765 125 P CB 0.383 32.121 31.700 0.062 0.000 0.823 126 G N 1.972 110.875 108.800 0.170 0.000 2.315 126 G HA2 0.139 4.099 3.960 0.000 0.000 0.294 126 G HA3 0.139 4.099 3.960 0.000 0.000 0.294 126 G C -1.821 173.085 174.900 0.011 0.000 1.300 126 G CA -0.718 44.387 45.100 0.007 0.000 0.843 126 G HN 0.363 nan 8.290 nan 0.000 0.527 127 N N 0.189 118.791 118.700 -0.162 0.000 2.425 127 N HA 0.521 5.261 4.740 0.000 0.000 0.268 127 N C -1.454 173.903 175.510 -0.255 0.000 0.991 127 N CA -0.016 52.982 53.050 -0.086 0.000 0.931 127 N CB 1.459 39.908 38.487 -0.063 0.000 1.130 127 N HN 0.403 nan 8.380 nan 0.000 0.493 128 Y N 0.215 120.511 120.300 -0.006 0.000 2.409 128 Y HA 0.433 4.983 4.550 0.000 0.000 0.339 128 Y C 0.536 176.434 175.900 -0.004 0.000 1.033 128 Y CA -0.471 57.628 58.100 -0.002 0.000 1.094 128 Y CB 2.059 40.517 38.460 -0.003 0.000 1.210 128 Y HN 0.248 nan 8.280 nan 0.000 0.456 129 T N 3.900 118.529 114.554 0.125 0.000 2.912 129 T HA 0.524 4.874 4.350 0.000 0.000 0.299 129 T C -1.853 172.882 174.700 0.058 0.000 1.052 129 T CA -0.638 61.501 62.100 0.065 0.000 0.996 129 T CB 1.715 70.598 68.868 0.025 0.000 1.070 129 T HN 0.389 nan 8.240 nan 0.000 0.465 130 L N 2.430 123.666 121.223 0.022 0.000 2.376 130 L HA 0.701 5.041 4.340 0.000 0.000 0.275 130 L C -0.777 176.079 176.870 -0.023 0.000 0.987 130 L CA 0.012 54.847 54.840 -0.007 0.000 0.828 130 L CB 1.782 43.818 42.059 -0.039 0.000 1.249 130 L HN 0.670 nan 8.230 nan 0.000 0.409 131 T N 6.418 120.965 114.554 -0.012 0.000 2.779 131 T HA 0.652 5.002 4.350 0.000 0.000 0.280 131 T C -0.477 174.213 174.700 -0.017 0.000 0.987 131 T CA -0.232 61.863 62.100 -0.007 0.000 0.966 131 T CB 0.882 69.759 68.868 0.014 0.000 0.933 131 T HN 0.461 nan 8.240 nan 0.000 0.442 132 L N 2.980 124.188 121.223 -0.026 0.000 2.356 132 L HA 0.502 4.842 4.340 0.000 0.000 0.277 132 L C 0.077 176.959 176.870 0.020 0.000 0.996 132 L CA -0.731 54.087 54.840 -0.037 0.000 0.822 132 L CB 2.067 44.076 42.059 -0.083 0.000 1.256 132 L HN 0.570 nan 8.230 nan 0.000 0.413 133 T N 1.574 116.153 114.554 0.041 0.000 2.824 133 T HA 0.467 4.817 4.350 0.000 0.000 0.280 133 T C 0.377 175.229 174.700 0.252 0.000 0.995 133 T CA -0.488 61.693 62.100 0.135 0.000 1.009 133 T CB 1.685 70.654 68.868 0.169 0.000 0.955 133 T HN 0.685 nan 8.240 nan 0.000 0.452 134 G N 0.888 109.848 108.800 0.266 0.000 2.467 134 G HA2 0.607 4.567 3.960 0.000 0.000 0.257 134 G HA3 0.607 4.567 3.960 0.000 0.000 0.257 134 G C 0.185 175.323 174.900 0.396 0.000 1.227 134 G CA 0.039 45.337 45.100 0.331 0.000 0.835 134 G HN 1.013 nan 8.290 nan 0.000 0.556 135 G N -0.198 108.848 108.800 0.409 0.000 2.393 135 G HA2 0.604 4.564 3.960 0.000 0.000 0.264 135 G HA3 0.604 4.564 3.960 0.000 0.000 0.264 135 G C -1.581 173.440 174.900 0.202 0.000 1.221 135 G CA -0.155 44.971 45.100 0.043 0.000 0.912 135 G HN 1.399 nan 8.290 nan 0.000 0.483 136 Y N -2.544 117.682 120.300 -0.123 0.000 2.562 136 Y HA 0.794 5.344 4.550 0.000 0.000 0.345 136 Y C -1.187 174.763 175.900 0.082 0.000 1.045 136 Y CA -1.971 56.162 58.100 0.056 0.000 1.028 136 Y CB 1.618 40.080 38.460 0.004 0.000 1.297 136 Y HN 0.804 nan 8.280 nan 0.000 0.463 137 W N 2.559 123.946 121.300 0.145 0.000 2.719 137 W HA 0.863 5.523 4.660 -0.000 0.000 0.352 137 W C -1.466 174.996 176.519 -0.095 0.000 1.085 137 W CA -0.792 56.535 57.345 -0.030 0.000 1.187 137 W CB 2.180 31.520 29.460 -0.199 0.000 1.417 137 W HN 0.972 nan 8.180 nan 0.000 0.557 138 A N 3.652 125.868 122.820 -1.008 0.000 2.605 138 A HA 0.543 4.863 4.320 0.000 0.000 0.294 138 A C -1.332 175.356 177.584 -1.494 0.000 1.062 138 A CA -1.091 50.380 52.037 -0.943 0.000 0.682 138 A CB 1.327 20.098 19.000 -0.381 0.000 1.278 138 A HN 0.646 nan 8.150 nan 0.000 0.410 139 K N 0.000 119.807 120.400 -0.989 0.000 2.780 139 K HA 0.000 4.320 4.320 0.000 0.000 0.191 139 K CA 0.000 55.902 56.287 -0.642 0.000 0.838 139 K CB 0.000 32.359 32.500 -0.235 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543