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 1ut1_1_A 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 0.000 174.597 174.900 -0.504 0.000 0.946 0 G CA 0.000 44.716 45.100 -0.641 0.000 0.502 1 S N -0.884 114.351 115.700 -0.775 0.000 2.569 1 S HA 0.807 5.277 4.470 -0.000 0.000 0.280 1 S C -1.343 173.081 174.600 -0.293 0.000 1.111 1 S CA -0.795 57.193 58.200 -0.354 0.000 0.887 1 S CB 2.058 65.115 63.200 -0.238 0.000 1.095 1 S HN 1.448 nan 8.310 nan 0.000 0.476 2 F N 2.006 121.868 119.950 -0.148 0.000 2.420 2 F HA 0.604 5.131 4.527 -0.000 0.000 0.342 2 F C -0.228 175.459 175.800 -0.189 0.000 1.113 2 F CA -0.154 57.804 58.000 -0.069 0.000 1.059 2 F CB 1.631 40.677 39.000 0.078 0.000 1.128 2 F HN 0.655 nan 8.300 nan 0.000 0.475 3 T N 7.801 121.704 114.554 -1.085 0.000 2.770 3 T HA 0.313 4.663 4.350 -0.000 0.000 0.297 3 T C -2.654 171.206 174.700 -1.399 0.000 0.997 3 T CA -1.383 60.057 62.100 -1.099 0.000 0.949 3 T CB 1.053 69.122 68.868 -1.332 0.000 0.941 3 T HN 0.317 nan 8.240 nan 0.000 0.457 4 P HA 0.282 nan 4.420 nan 0.000 0.271 4 P C -0.465 176.662 177.300 -0.288 0.000 1.226 4 P CA -0.086 62.739 63.100 -0.458 0.000 0.765 4 P CB 0.567 32.240 31.700 -0.045 0.000 0.835 5 S N 2.500 118.107 115.700 -0.156 0.000 2.612 5 S HA 0.595 5.065 4.470 -0.000 0.000 0.167 5 S C -0.504 174.143 174.600 0.078 0.000 0.961 5 S CA 0.162 58.353 58.200 -0.015 0.000 1.085 5 S CB -0.685 62.542 63.200 0.046 0.000 1.477 5 S HN 0.735 nan 8.310 nan 0.000 0.413 6 G N 1.787 110.637 108.800 0.085 0.000 2.345 6 G HA2 0.408 4.368 3.960 -0.000 0.000 0.285 6 G HA3 0.408 4.368 3.960 -0.000 0.000 0.285 6 G C -0.487 174.472 174.900 0.098 0.000 1.297 6 G CA 0.159 45.324 45.100 0.109 0.000 0.875 6 G HN 1.097 nan 8.290 nan 0.000 0.506 7 T N -2.453 112.160 114.554 0.099 0.000 2.910 7 T HA 0.767 5.117 4.350 -0.000 0.000 0.279 7 T C -0.179 174.574 174.700 0.088 0.000 0.989 7 T CA -0.186 61.963 62.100 0.081 0.000 0.968 7 T CB 1.839 70.744 68.868 0.062 0.000 1.135 7 T HN 0.742 nan 8.240 nan 0.000 0.562 8 T N 0.513 115.106 114.554 0.065 0.000 2.807 8 T HA 0.665 5.015 4.350 -0.000 0.000 0.279 8 T C 0.111 174.833 174.700 0.036 0.000 0.993 8 T CA -0.683 61.451 62.100 0.056 0.000 0.970 8 T CB 1.197 70.094 68.868 0.048 0.000 0.950 8 T HN 0.995 nan 8.240 nan 0.000 0.441 9 G N 0.925 109.740 108.800 0.026 0.000 2.372 9 G HA2 0.538 4.498 3.960 -0.000 0.000 0.323 9 G HA3 0.538 4.498 3.960 -0.000 0.000 0.323 9 G C -0.623 174.272 174.900 -0.009 0.000 1.152 9 G CA -0.425 44.678 45.100 0.006 0.000 0.906 9 G HN 0.641 nan 8.290 nan 0.000 0.460 10 T N 0.814 115.362 114.554 -0.010 0.000 2.786 10 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 10 T C -0.177 174.510 174.700 -0.022 0.000 0.992 10 T CA -0.329 61.763 62.100 -0.014 0.000 0.954 10 T CB 0.715 69.581 68.868 -0.004 0.000 0.934 10 T HN 0.315 nan 8.240 nan 0.000 0.440 11 T N 6.601 121.136 114.554 -0.032 0.000 2.749 11 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 11 T C -0.317 174.374 174.700 -0.014 0.000 0.970 11 T CA -0.576 61.501 62.100 -0.039 0.000 0.980 11 T CB 0.689 69.514 68.868 -0.073 0.000 0.924 11 T HN 0.513 nan 8.240 nan 0.000 0.456 12 K N 2.351 122.747 120.400 -0.006 0.000 2.318 12 K HA 0.765 5.085 4.320 -0.000 0.000 0.249 12 K C -1.369 175.246 176.600 0.026 0.000 0.942 12 K CA -1.046 55.253 56.287 0.020 0.000 0.808 12 K CB 2.294 34.802 32.500 0.014 0.000 1.189 12 K HN 0.286 nan 8.250 nan 0.000 0.428 13 L N 0.552 121.815 121.223 0.067 0.000 2.526 13 L HA 0.351 4.691 4.340 -0.000 0.000 0.263 13 L C -1.380 175.565 176.870 0.125 0.000 0.943 13 L CA 0.012 54.890 54.840 0.064 0.000 0.859 13 L CB 2.470 44.548 42.059 0.032 0.000 1.313 13 L HN 0.533 nan 8.230 nan 0.000 0.406 14 T N 4.084 118.691 114.554 0.088 0.000 2.767 14 T HA 0.609 4.959 4.350 -0.000 0.000 0.284 14 T C -0.506 174.252 174.700 0.098 0.000 0.973 14 T CA -0.292 61.873 62.100 0.110 0.000 0.996 14 T CB 1.243 70.147 68.868 0.060 0.000 0.927 14 T HN 0.379 nan 8.240 nan 0.000 0.456 15 V N 4.637 124.642 119.914 0.152 0.000 2.427 15 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 15 V C 0.760 176.901 176.094 0.078 0.000 1.034 15 V CA -0.597 61.753 62.300 0.084 0.000 0.893 15 V CB 1.465 33.324 31.823 0.059 0.000 0.982 15 V HN 1.112 nan 8.190 nan 0.000 0.452 16 T N 1.560 116.138 114.554 0.040 0.000 2.858 16 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 16 T C -0.388 174.325 174.700 0.022 0.000 1.052 16 T CA -0.868 61.252 62.100 0.033 0.000 1.009 16 T CB 2.171 71.053 68.868 0.024 0.000 1.241 16 T HN 0.462 nan 8.240 nan 0.000 0.542 17 E N 0.369 120.580 120.200 0.019 0.000 2.602 17 E HA 0.340 4.690 4.350 -0.000 0.000 0.255 17 E C 1.172 177.777 176.600 0.008 0.000 1.268 17 E CA -0.690 55.717 56.400 0.012 0.000 1.007 17 E CB 0.782 30.490 29.700 0.012 0.000 1.208 17 E HN 0.680 nan 8.360 nan 0.000 0.584 18 K N -0.079 120.325 120.400 0.006 0.000 2.057 18 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 18 K C 1.048 177.651 176.600 0.005 0.000 1.049 18 K CA 0.785 57.075 56.287 0.004 0.000 0.931 18 K CB -0.129 32.373 32.500 0.003 0.000 0.714 18 K HN 0.359 nan 8.250 nan 0.000 0.440 19 C N 2.772 122.075 119.300 0.005 0.000 2.416 19 C HA 0.174 4.634 4.460 -0.000 0.000 0.355 19 C C -0.245 174.749 174.990 0.007 0.000 1.211 19 C CA -0.512 58.509 59.018 0.005 0.000 1.699 19 C CB -1.039 26.704 27.740 0.005 0.000 2.310 19 C HN 0.311 nan 8.230 nan 0.000 0.539 20 Q N 4.749 124.552 119.800 0.006 0.000 2.333 20 Q HA 0.620 4.960 4.340 -0.000 0.000 0.268 20 Q C -1.521 174.483 176.000 0.006 0.000 1.007 20 Q CA -0.483 55.325 55.803 0.008 0.000 0.810 20 Q CB 1.725 30.467 28.738 0.007 0.000 1.264 20 Q HN 0.688 nan 8.270 nan 0.000 0.452 21 V N 5.413 125.331 119.914 0.007 0.000 2.326 21 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 21 V C -0.328 175.770 176.094 0.006 0.000 1.015 21 V CA -0.856 61.447 62.300 0.006 0.000 0.823 21 V CB 1.123 32.949 31.823 0.005 0.000 1.009 21 V HN 0.702 nan 8.190 nan 0.000 0.436 22 R N 3.588 124.091 120.500 0.005 0.000 2.265 22 R HA 0.534 4.874 4.340 -0.000 0.000 0.314 22 R C -0.779 175.524 176.300 0.004 0.000 1.053 22 R CA -0.348 55.755 56.100 0.005 0.000 0.931 22 R CB 1.556 31.858 30.300 0.004 0.000 1.024 22 R HN 0.447 nan 8.270 nan 0.000 0.457 23 V N 2.424 122.340 119.914 0.004 0.000 2.409 23 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 23 V C 0.911 177.006 176.094 0.002 0.000 1.020 23 V CA 0.020 62.322 62.300 0.002 0.000 0.848 23 V CB 1.160 32.984 31.823 0.002 0.000 0.990 23 V HN 1.059 nan 8.190 nan 0.000 0.430 24 G N 5.113 113.914 108.800 0.001 0.000 2.593 24 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.237 24 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.237 24 G C -0.490 174.411 174.900 0.001 0.000 1.312 24 G CA -0.160 44.941 45.100 0.001 0.000 0.896 24 G HN 0.709 nan 8.290 nan 0.000 0.574 25 D N 0.299 120.699 120.400 0.001 0.000 2.449 25 D HA 0.375 5.015 4.640 -0.000 0.000 0.236 25 D C 1.187 177.488 176.300 0.001 0.000 1.149 25 D CA 0.072 54.072 54.000 0.000 0.000 0.878 25 D CB 0.367 41.167 40.800 0.000 0.000 1.198 25 D HN 0.556 nan 8.370 nan 0.000 0.446 26 L N 1.709 122.933 121.223 0.000 0.000 2.499 26 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 26 L C 0.935 177.805 176.870 0.000 0.000 1.195 26 L CA 0.496 55.337 54.840 0.000 0.000 0.882 26 L CB 0.038 42.096 42.059 -0.001 0.000 1.133 26 L HN 0.537 nan 8.230 nan 0.000 0.483 27 T N -0.460 114.094 114.554 0.001 0.000 2.883 27 T HA 0.465 4.815 4.350 -0.000 0.000 0.296 27 T C -0.391 174.310 174.700 0.002 0.000 1.117 27 T CA -0.925 61.176 62.100 0.002 0.000 1.006 27 T CB 1.502 70.372 68.868 0.004 0.000 1.191 27 T HN 0.074 nan 8.240 nan 0.000 0.508 28 V N 1.660 121.574 119.914 0.001 0.000 2.425 28 V HA 0.527 4.647 4.120 -0.000 0.000 0.276 28 V C 0.672 176.770 176.094 0.007 0.000 1.017 28 V CA 0.129 62.428 62.300 -0.001 0.000 1.062 28 V CB -0.774 31.044 31.823 -0.008 0.000 0.997 28 V HN 1.213 nan 8.190 nan 0.000 0.476 29 A N 6.252 129.075 122.820 0.005 0.000 2.435 29 A HA 0.884 5.204 4.320 -0.000 0.000 0.304 29 A C -0.496 177.090 177.584 0.004 0.000 1.064 29 A CA -0.904 51.140 52.037 0.011 0.000 0.727 29 A CB 1.748 20.756 19.000 0.014 0.000 1.284 29 A HN 0.712 nan 8.150 nan 0.000 0.415 30 K N 0.488 120.889 120.400 0.003 0.000 2.477 30 K HA 0.605 4.925 4.320 -0.000 0.000 0.255 30 K C -0.254 176.344 176.600 -0.003 0.000 0.952 30 K CA -0.606 55.678 56.287 -0.005 0.000 0.826 30 K CB 2.249 34.738 32.500 -0.018 0.000 1.331 30 K HN 0.890 nan 8.250 nan 0.000 0.437 31 T N -1.600 112.952 114.554 -0.004 0.000 2.828 31 T HA 0.120 4.469 4.350 -0.000 0.000 0.290 31 T C 1.190 175.883 174.700 -0.012 0.000 1.019 31 T CA -0.471 61.628 62.100 -0.002 0.000 1.031 31 T CB 0.789 69.656 68.868 -0.001 0.000 1.001 31 T HN 0.753 nan 8.240 nan 0.000 0.531 32 R N 0.707 121.201 120.500 -0.011 0.000 2.189 32 R HA 0.078 4.418 4.340 -0.000 0.000 0.223 32 R C 2.306 178.594 176.300 -0.020 0.000 1.092 32 R CA 1.097 57.183 56.100 -0.024 0.000 0.989 32 R CB -1.086 29.203 30.300 -0.018 0.000 0.876 32 R HN 0.729 nan 8.270 nan 0.000 0.457 33 G N 1.127 109.920 108.800 -0.011 0.000 2.471 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 33 G C 1.235 176.130 174.900 -0.009 0.000 1.125 33 G CA 0.119 45.214 45.100 -0.009 0.000 0.775 33 G HN 0.393 nan 8.290 nan 0.000 0.548 34 Q N -0.573 119.220 119.800 -0.012 0.000 2.403 34 Q HA 0.248 4.588 4.340 -0.000 0.000 0.203 34 Q C 0.902 176.894 176.000 -0.013 0.000 0.932 34 Q CA -0.158 55.639 55.803 -0.010 0.000 0.945 34 Q CB 0.145 28.878 28.738 -0.010 0.000 1.045 34 Q HN 0.406 nan 8.270 nan 0.000 0.511 35 L N 2.497 123.706 121.223 -0.022 0.000 2.821 35 L HA 0.098 4.438 4.340 -0.000 0.000 0.239 35 L C 0.673 177.537 176.870 -0.011 0.000 1.391 35 L CA -0.366 54.458 54.840 -0.027 0.000 1.231 35 L CB -0.981 41.045 42.059 -0.055 0.000 1.598 35 L HN 0.110 nan 8.230 nan 0.000 0.428 36 T N -4.486 110.067 114.554 -0.001 0.000 2.816 36 T HA 0.137 4.487 4.350 -0.000 0.000 0.282 36 T C 0.127 174.834 174.700 0.013 0.000 0.993 36 T CA -0.898 61.204 62.100 0.004 0.000 0.994 36 T CB 1.562 70.432 68.868 0.003 0.000 1.025 36 T HN 0.104 nan 8.240 nan 0.000 0.529 37 D N 0.522 120.928 120.400 0.009 0.000 2.487 37 D HA 0.317 4.957 4.640 -0.000 0.000 0.243 37 D C 1.216 177.526 176.300 0.017 0.000 1.154 37 D CA 1.284 55.292 54.000 0.012 0.000 0.876 37 D CB -0.076 40.724 40.800 0.000 0.000 1.161 37 D HN 1.124 nan 8.370 nan 0.000 0.478 38 A N 2.328 125.169 122.820 0.035 0.000 3.172 38 A HA -0.151 4.169 4.320 -0.000 0.000 0.263 38 A C 0.903 178.565 177.584 0.130 0.000 1.215 38 A CA 1.028 53.094 52.037 0.049 0.000 1.065 38 A CB -2.246 16.722 19.000 -0.053 0.000 1.148 38 A HN 1.216 nan 8.150 nan 0.000 0.904 39 A N -0.123 122.755 122.820 0.098 0.000 2.511 39 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 39 A C -1.871 175.791 177.584 0.130 0.000 1.069 39 A CA -0.221 51.871 52.037 0.091 0.000 0.763 39 A CB -0.234 18.788 19.000 0.038 0.000 1.001 39 A HN 0.328 nan 8.150 nan 0.000 0.498 40 P HA 0.230 nan 4.420 nan 0.000 0.276 40 P C 0.460 177.705 177.300 -0.092 0.000 1.235 40 P CA -0.128 62.970 63.100 -0.004 0.000 0.772 40 P CB 0.690 32.400 31.700 0.017 0.000 0.871 41 I N 1.224 121.682 120.570 -0.186 0.000 2.556 41 I HA 0.242 4.412 4.170 -0.000 0.000 0.251 41 I C 1.168 177.194 176.117 -0.152 0.000 1.105 41 I CA 0.850 62.065 61.300 -0.141 0.000 1.436 41 I CB -0.184 37.735 38.000 -0.136 0.000 1.139 41 I HN 0.483 nan 8.210 nan 0.000 0.438 42 G N 0.808 109.471 108.800 -0.229 0.000 2.325 42 G HA2 0.300 4.260 3.960 -0.000 0.000 0.297 42 G HA3 0.300 4.260 3.960 -0.000 0.000 0.297 42 G C -3.168 171.595 174.900 -0.229 0.000 1.448 42 G CA -0.609 44.382 45.100 -0.181 0.000 0.838 42 G HN -0.234 nan 8.290 nan 0.000 0.579 43 P HA 0.647 nan 4.420 nan 0.000 0.282 43 P C -0.852 176.382 177.300 -0.109 0.000 1.259 43 P CA -0.655 62.362 63.100 -0.139 0.000 0.826 43 P CB 2.235 33.886 31.700 -0.081 0.000 1.064 44 V N 0.953 120.810 119.914 -0.095 0.000 2.482 44 V HA 0.276 4.396 4.120 -0.000 0.000 0.295 44 V C 0.554 176.637 176.094 -0.019 0.000 1.026 44 V CA -0.512 61.752 62.300 -0.061 0.000 0.856 44 V CB 1.473 33.247 31.823 -0.081 0.000 1.001 44 V HN 0.711 nan 8.190 nan 0.000 0.424 45 T N 4.750 119.297 114.554 -0.011 0.000 2.897 45 T HA 0.606 4.956 4.350 -0.000 0.000 0.294 45 T C -0.615 174.104 174.700 0.032 0.000 1.004 45 T CA -0.111 61.985 62.100 -0.006 0.000 1.106 45 T CB 0.961 69.815 68.868 -0.023 0.000 0.949 45 T HN 0.418 nan 8.240 nan 0.000 0.520 46 V N 4.921 124.856 119.914 0.034 0.000 2.638 46 V HA 0.602 4.722 4.120 -0.000 0.000 0.306 46 V C -0.682 175.426 176.094 0.024 0.000 1.052 46 V CA -0.802 61.573 62.300 0.125 0.000 0.885 46 V CB 1.860 33.922 31.823 0.398 0.000 0.999 46 V HN 0.940 nan 8.190 nan 0.000 0.424 47 Q N 3.128 122.971 119.800 0.073 0.000 2.269 47 Q HA 0.748 5.088 4.340 -0.000 0.000 0.263 47 Q C -0.903 175.156 176.000 0.099 0.000 0.983 47 Q CA -0.079 55.744 55.803 0.032 0.000 0.777 47 Q CB 1.912 30.643 28.738 -0.011 0.000 1.273 47 Q HN 1.044 nan 8.270 nan 0.000 0.440 48 A N 3.884 126.785 122.820 0.134 0.000 2.306 48 A HA 0.864 5.184 4.320 -0.000 0.000 0.314 48 A C -1.324 176.316 177.584 0.093 0.000 1.164 48 A CA -0.405 51.724 52.037 0.153 0.000 0.822 48 A CB 0.638 19.773 19.000 0.226 0.000 1.130 48 A HN 0.651 nan 8.150 nan 0.000 0.496 49 L N 0.709 121.978 121.223 0.076 0.000 2.422 49 L HA 0.695 5.035 4.340 -0.000 0.000 0.264 49 L C 0.985 177.876 176.870 0.034 0.000 0.984 49 L CA 0.460 55.327 54.840 0.046 0.000 0.819 49 L CB 2.101 44.181 42.059 0.034 0.000 1.330 49 L HN 1.333 nan 8.230 nan 0.000 0.410 50 G N 0.888 109.697 108.800 0.015 0.000 2.143 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 50 G C 0.311 175.190 174.900 -0.035 0.000 0.991 50 G CA 0.265 45.359 45.100 -0.009 0.000 0.689 50 G HN 0.663 nan 8.290 nan 0.000 0.522 51 C N 0.533 119.824 119.300 -0.015 0.000 2.548 51 C HA 0.328 4.788 4.460 -0.000 0.000 0.297 51 C C 1.695 176.667 174.990 -0.030 0.000 1.422 51 C CA -0.324 58.669 59.018 -0.041 0.000 1.785 51 C CB -0.349 27.404 27.740 0.021 0.000 2.593 51 C HN 0.447 nan 8.230 nan 0.000 0.545 52 D N 2.079 122.462 120.400 -0.028 0.000 2.221 52 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 52 D C 1.819 178.100 176.300 -0.032 0.000 0.982 52 D CA 1.455 55.444 54.000 -0.017 0.000 0.857 52 D CB 0.129 40.920 40.800 -0.014 0.000 0.934 52 D HN 0.586 nan 8.370 nan 0.000 0.475 53 A N -0.310 122.472 122.820 -0.062 0.000 2.503 53 A HA 0.193 4.513 4.320 -0.000 0.000 0.263 53 A C 0.547 178.074 177.584 -0.096 0.000 1.258 53 A CA -0.238 51.757 52.037 -0.070 0.000 0.936 53 A CB 0.555 19.509 19.000 -0.076 0.000 1.070 53 A HN -0.115 nan 8.150 nan 0.000 0.522 54 R N -0.191 120.246 120.500 -0.106 0.000 2.892 54 R HA 0.473 4.813 4.340 -0.000 0.000 0.265 54 R C -1.007 175.288 176.300 -0.007 0.000 1.025 54 R CA -0.559 55.474 56.100 -0.112 0.000 0.982 54 R CB 0.684 30.795 30.300 -0.315 0.000 1.185 54 R HN 0.341 nan 8.270 nan 0.000 0.484 55 Q N 0.985 120.831 119.800 0.076 0.000 2.360 55 Q HA 0.276 4.616 4.340 -0.000 0.000 0.254 55 Q C -0.218 175.872 176.000 0.150 0.000 0.975 55 Q CA -0.512 55.341 55.803 0.083 0.000 0.912 55 Q CB 1.722 30.551 28.738 0.152 0.000 1.212 55 Q HN 0.224 nan 8.270 nan 0.000 0.452 56 V N 2.073 122.027 119.914 0.066 0.000 2.901 56 V HA 0.301 4.421 4.120 -0.000 0.000 0.307 56 V C 0.216 176.443 176.094 0.222 0.000 1.084 56 V CA 0.383 62.790 62.300 0.179 0.000 1.184 56 V CB 0.806 32.748 31.823 0.198 0.000 0.941 56 V HN 0.867 nan 8.190 nan 0.000 0.493 57 A N 5.361 128.443 122.820 0.437 0.000 2.594 57 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 57 A C -1.370 176.554 177.584 0.568 0.000 1.071 57 A CA -0.648 51.720 52.037 0.551 0.000 0.685 57 A CB 1.425 20.817 19.000 0.654 0.000 1.285 57 A HN 0.676 nan 8.150 nan 0.000 0.405 58 L N 1.134 122.604 121.223 0.412 0.000 2.362 58 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 58 L C -0.194 176.627 176.870 -0.082 0.000 0.998 58 L CA -0.647 54.314 54.840 0.202 0.000 0.820 58 L CB 2.122 44.276 42.059 0.159 0.000 1.270 58 L HN 0.796 nan 8.230 nan 0.000 0.415 59 K N 2.493 122.680 120.400 -0.355 0.000 2.235 59 K HA 0.740 5.060 4.320 -0.000 0.000 0.266 59 K C -0.450 176.028 176.600 -0.204 0.000 0.980 59 K CA -0.346 55.621 56.287 -0.532 0.000 0.849 59 K CB 1.779 33.559 32.500 -1.200 0.000 1.098 59 K HN 0.674 nan 8.250 nan 0.000 0.445 60 A N 3.585 126.359 122.820 -0.077 0.000 2.371 60 A HA 0.139 4.459 4.320 -0.000 0.000 0.257 60 A C -0.427 177.142 177.584 -0.025 0.000 1.089 60 A CA -0.368 51.671 52.037 0.004 0.000 0.794 60 A CB 0.304 19.433 19.000 0.215 0.000 1.029 60 A HN 0.961 nan 8.150 nan 0.000 0.488 61 D N 0.758 121.152 120.400 -0.010 0.000 2.419 61 D HA 0.115 4.755 4.640 -0.000 0.000 0.236 61 D C 1.387 177.694 176.300 0.011 0.000 1.165 61 D CA 1.091 55.092 54.000 0.002 0.000 0.882 61 D CB 0.647 41.453 40.800 0.010 0.000 1.201 61 D HN 0.503 nan 8.370 nan 0.000 0.443 62 T N 1.573 116.141 114.554 0.024 0.000 2.721 62 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 62 T C 0.887 175.629 174.700 0.069 0.000 1.038 62 T CA 1.375 63.504 62.100 0.048 0.000 1.145 62 T CB -0.179 68.721 68.868 0.052 0.000 0.858 62 T HN 0.474 nan 8.240 nan 0.000 0.459 63 D N 0.885 121.322 120.400 0.062 0.000 2.363 63 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 63 D C 1.326 177.677 176.300 0.085 0.000 1.020 63 D CA 0.369 54.431 54.000 0.103 0.000 0.892 63 D CB -0.146 40.708 40.800 0.090 0.000 0.900 63 D HN 0.325 nan 8.370 nan 0.000 0.531 64 N N -0.430 118.213 118.700 -0.095 0.000 2.187 64 N HA 0.074 4.814 4.740 -0.000 0.000 0.212 64 N C -0.553 174.403 175.510 -0.922 0.000 1.152 64 N CA -0.106 52.687 53.050 -0.428 0.000 0.872 64 N CB 1.232 39.633 38.487 -0.144 0.000 1.025 64 N HN 0.124 nan 8.380 nan 0.000 0.514 65 F N 0.474 119.959 119.950 -0.774 0.000 2.631 65 F HA 0.459 4.986 4.527 -0.000 0.000 0.308 65 F C -1.419 174.319 175.800 -0.103 0.000 1.097 65 F CA -0.573 57.045 58.000 -0.636 0.000 0.952 65 F CB 2.123 40.837 39.000 -0.477 0.000 1.307 65 F HN -0.271 nan 8.300 nan 0.000 0.450 66 E N 3.335 123.162 120.200 -0.623 0.000 2.422 66 E HA 0.129 4.479 4.350 -0.000 0.000 0.289 66 E C -1.591 174.666 176.600 -0.573 0.000 0.985 66 E CA -0.573 55.666 56.400 -0.268 0.000 0.812 66 E CB 1.745 31.525 29.700 0.133 0.000 1.226 66 E HN 0.719 nan 8.360 nan 0.000 0.419 67 Q N 2.188 121.822 119.800 -0.277 0.000 2.452 67 Q HA -0.267 4.073 4.340 -0.000 0.000 0.318 67 Q C 0.256 176.087 176.000 -0.280 0.000 1.386 67 Q CA 1.582 57.286 55.803 -0.164 0.000 0.872 67 Q CB -1.991 26.689 28.738 -0.097 0.000 1.151 67 Q HN 1.167 nan 8.270 nan 0.000 0.417 68 G N 0.211 108.827 108.800 -0.308 0.000 2.180 68 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 68 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 68 G C -0.057 174.627 174.900 -0.360 0.000 0.989 68 G CA 0.955 46.050 45.100 -0.008 0.000 0.692 68 G HN 0.497 nan 8.290 nan 0.000 0.526 69 K N -0.730 119.110 120.400 -0.933 0.000 2.270 69 K HA 0.667 4.987 4.320 -0.000 0.000 0.255 69 K C -0.610 175.641 176.600 -0.581 0.000 0.936 69 K CA -0.777 55.265 56.287 -0.409 0.000 0.809 69 K CB 1.265 33.771 32.500 0.009 0.000 1.131 69 K HN 0.055 nan 8.250 nan 0.000 0.427 70 F N 2.629 122.613 119.950 0.056 0.000 2.432 70 F HA 0.559 5.086 4.527 -0.000 0.000 0.329 70 F C -0.136 175.647 175.800 -0.029 0.000 1.076 70 F CA -0.593 57.358 58.000 -0.081 0.000 1.018 70 F CB 0.981 39.979 39.000 -0.003 0.000 1.201 70 F HN 0.392 nan 8.300 nan 0.000 0.489 71 F N 0.037 120.089 119.950 0.171 0.000 2.665 71 F HA 0.608 5.135 4.527 -0.000 0.000 0.308 71 F C -1.802 174.002 175.800 0.006 0.000 1.112 71 F CA -1.534 56.445 58.000 -0.035 0.000 0.972 71 F CB 0.263 39.030 39.000 -0.389 0.000 1.295 71 F HN 0.103 nan 8.300 nan 0.000 0.440 72 L N 2.798 124.125 121.223 0.173 0.000 2.452 72 L HA 0.469 4.809 4.340 -0.000 0.000 0.267 72 L C -0.269 176.803 176.870 0.337 0.000 1.188 72 L CA 0.062 55.013 54.840 0.186 0.000 0.821 72 L CB 0.763 42.920 42.059 0.164 0.000 1.102 72 L HN 0.687 nan 8.230 nan 0.000 0.470 73 I N 0.680 121.419 120.570 0.282 0.000 2.569 73 I HA 0.427 4.597 4.170 -0.000 0.000 0.296 73 I C 0.071 176.191 176.117 0.004 0.000 1.028 73 I CA -0.166 61.271 61.300 0.227 0.000 1.082 73 I CB 1.932 40.054 38.000 0.204 0.000 1.264 73 I HN 0.719 nan 8.210 nan 0.000 0.429 74 S N 3.787 119.345 115.700 -0.237 0.000 2.589 74 S HA 0.133 4.602 4.470 -0.000 0.000 0.265 74 S C 0.691 175.129 174.600 -0.270 0.000 1.342 74 S CA -0.266 57.570 58.200 -0.606 0.000 1.005 74 S CB 0.554 63.378 63.200 -0.627 0.000 0.909 74 S HN 0.651 nan 8.310 nan 0.000 0.555 75 D N 1.291 121.536 120.400 -0.258 0.000 2.158 75 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 75 D C 1.688 177.931 176.300 -0.094 0.000 0.995 75 D CA 1.856 55.775 54.000 -0.135 0.000 0.846 75 D CB -0.586 40.144 40.800 -0.116 0.000 0.941 75 D HN 0.913 nan 8.370 nan 0.000 0.456 76 N N -0.463 118.173 118.700 -0.107 0.000 2.449 76 N HA -0.079 4.661 4.740 -0.000 0.000 0.191 76 N C 0.493 175.974 175.510 -0.048 0.000 1.161 76 N CA 0.203 53.213 53.050 -0.067 0.000 0.863 76 N CB 0.005 38.455 38.487 -0.062 0.000 0.980 76 N HN 0.053 nan 8.380 nan 0.000 0.458 77 N N -0.121 118.549 118.700 -0.050 0.000 2.909 77 N HA -0.253 4.487 4.740 -0.000 0.000 0.242 77 N C 0.858 176.358 175.510 -0.017 0.000 0.975 77 N CA 0.598 53.639 53.050 -0.014 0.000 0.921 77 N CB -0.685 37.806 38.487 0.006 0.000 1.112 77 N HN 0.550 nan 8.380 nan 0.000 0.581 78 R N 0.506 120.981 120.500 -0.042 0.000 2.087 78 R HA 0.085 4.425 4.340 -0.000 0.000 0.216 78 R C -0.480 175.790 176.300 -0.049 0.000 1.114 78 R CA 0.812 56.888 56.100 -0.041 0.000 1.002 78 R CB 0.245 30.523 30.300 -0.036 0.000 0.903 78 R HN 0.144 nan 8.270 nan 0.000 0.445 79 D N 1.570 121.951 120.400 -0.030 0.000 2.193 79 D HA 0.171 4.811 4.640 -0.000 0.000 0.244 79 D C -0.865 175.494 176.300 0.098 0.000 1.064 79 D CA -0.091 53.931 54.000 0.037 0.000 0.845 79 D CB 1.935 42.815 40.800 0.133 0.000 1.148 79 D HN 0.081 nan 8.370 nan 0.000 0.464 80 K N 1.163 121.513 120.400 -0.083 0.000 2.138 80 K HA 0.492 4.812 4.320 -0.000 0.000 0.263 80 K C -0.659 175.803 176.600 -0.230 0.000 0.965 80 K CA -0.947 55.173 56.287 -0.278 0.000 0.868 80 K CB 1.874 33.780 32.500 -0.990 0.000 1.083 80 K HN 0.126 nan 8.250 nan 0.000 0.443 81 L N 3.771 124.896 121.223 -0.162 0.000 2.353 81 L HA 0.326 4.666 4.340 -0.000 0.000 0.270 81 L C -1.501 175.330 176.870 -0.064 0.000 1.003 81 L CA -0.422 54.316 54.840 -0.169 0.000 0.862 81 L CB 0.249 42.143 42.059 -0.276 0.000 1.221 81 L HN 0.468 nan 8.230 nan 0.000 0.430 82 Y N 3.993 124.346 120.300 0.089 0.000 2.511 82 Y HA 0.450 5.000 4.550 -0.000 0.000 0.332 82 Y C 0.710 176.673 175.900 0.106 0.000 1.177 82 Y CA 0.334 58.525 58.100 0.152 0.000 1.422 82 Y CB 0.915 39.429 38.460 0.090 0.000 1.271 82 Y HN 0.499 nan 8.280 nan 0.000 0.550 83 V N 0.192 120.274 119.914 0.281 0.000 3.102 83 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 83 V C -0.909 175.281 176.094 0.161 0.000 1.135 83 V CA -1.258 61.139 62.300 0.162 0.000 1.022 83 V CB 2.271 34.128 31.823 0.056 0.000 1.056 83 V HN 0.674 nan 8.190 nan 0.000 0.436 84 N N 1.299 120.068 118.700 0.116 0.000 2.456 84 N HA 0.693 5.433 4.740 -0.000 0.000 0.296 84 N C -1.098 174.395 175.510 -0.028 0.000 1.102 84 N CA -0.324 52.770 53.050 0.074 0.000 0.924 84 N CB 2.163 40.703 38.487 0.089 0.000 1.186 84 N HN 0.757 nan 8.380 nan 0.000 0.492 85 I N 1.333 121.756 120.570 -0.244 0.000 2.418 85 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 85 I C 0.030 175.851 176.117 -0.494 0.000 1.008 85 I CA -0.563 60.409 61.300 -0.548 0.000 1.104 85 I CB 1.737 39.025 38.000 -1.187 0.000 1.264 85 I HN 0.217 nan 8.210 nan 0.000 0.438 86 R N 8.368 128.729 120.500 -0.232 0.000 2.510 86 R HA 0.470 4.810 4.340 -0.000 0.000 0.287 86 R C -2.875 173.398 176.300 -0.046 0.000 1.084 86 R CA -1.458 54.603 56.100 -0.066 0.000 0.934 86 R CB 2.541 32.867 30.300 0.044 0.000 1.201 86 R HN 0.229 nan 8.270 nan 0.000 0.431 87 P HA 0.021 nan 4.420 nan 0.000 0.272 87 P C 0.337 177.721 177.300 0.139 0.000 1.223 87 P CA -0.033 63.082 63.100 0.026 0.000 0.784 87 P CB 1.198 32.882 31.700 -0.027 0.000 0.923 88 T N -2.806 111.869 114.554 0.202 0.000 3.100 88 T HA 0.015 4.365 4.350 -0.000 0.000 0.253 88 T C 0.574 175.370 174.700 0.161 0.000 1.118 88 T CA 0.090 62.283 62.100 0.155 0.000 1.058 88 T CB -0.533 68.410 68.868 0.126 0.000 0.953 88 T HN 0.457 nan 8.240 nan 0.000 0.515 89 D N 0.780 121.324 120.400 0.240 0.000 2.530 89 D HA 0.171 4.810 4.640 -0.000 0.000 0.282 89 D C 0.671 177.087 176.300 0.193 0.000 1.204 89 D CA -1.089 53.044 54.000 0.222 0.000 1.093 89 D CB -0.012 40.972 40.800 0.306 0.000 1.154 89 D HN -0.055 nan 8.370 nan 0.000 0.593 90 N N -0.951 117.853 118.700 0.175 0.000 2.383 90 N HA 0.004 4.744 4.740 -0.000 0.000 0.192 90 N C -0.072 175.522 175.510 0.140 0.000 1.141 90 N CA -0.017 53.111 53.050 0.129 0.000 0.851 90 N CB 0.158 38.703 38.487 0.096 0.000 0.976 90 N HN 0.443 nan 8.380 nan 0.000 0.465 91 S N 0.245 116.069 115.700 0.208 0.000 2.576 91 S HA 0.499 4.969 4.470 -0.000 0.000 0.276 91 S C 0.133 174.848 174.600 0.191 0.000 1.339 91 S CA -0.850 57.453 58.200 0.172 0.000 1.039 91 S CB 2.058 65.371 63.200 0.187 0.000 0.902 91 S HN 0.155 nan 8.310 nan 0.000 0.516 92 A N 2.432 125.260 122.820 0.013 0.000 2.292 92 A HA 0.684 5.004 4.320 -0.000 0.000 0.319 92 A C -0.994 176.444 177.584 -0.243 0.000 1.206 92 A CA -0.827 51.197 52.037 -0.020 0.000 0.835 92 A CB 0.065 19.013 19.000 -0.086 0.000 1.164 92 A HN 0.825 nan 8.150 nan 0.000 0.505 93 W N -0.012 121.013 121.300 -0.458 0.000 2.975 93 W HA 0.675 5.335 4.660 -0.000 0.000 0.342 93 W C -0.164 175.875 176.519 -0.800 0.000 1.168 93 W CA -0.171 56.688 57.345 -0.810 0.000 1.141 93 W CB 1.868 30.510 29.460 -1.364 0.000 1.445 93 W HN 0.580 nan 8.180 nan 0.000 0.560 94 T N 0.841 114.841 114.554 -0.923 0.000 2.893 94 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 94 T C -0.800 173.509 174.700 -0.651 0.000 1.028 94 T CA -0.597 61.014 62.100 -0.816 0.000 0.995 94 T CB 1.645 69.816 68.868 -1.162 0.000 1.051 94 T HN 0.166 nan 8.240 nan 0.000 0.470 95 T N 2.816 117.268 114.554 -0.170 0.000 2.767 95 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 95 T C -0.908 173.814 174.700 0.037 0.000 0.973 95 T CA -0.503 61.661 62.100 0.107 0.000 0.996 95 T CB 0.651 69.734 68.868 0.358 0.000 0.927 95 T HN 0.486 nan 8.240 nan 0.000 0.456 96 D N 3.357 123.780 120.400 0.038 0.000 2.386 96 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 96 D C -0.012 176.251 176.300 -0.061 0.000 1.336 96 D CA -0.449 53.600 54.000 0.081 0.000 0.976 96 D CB 0.428 41.376 40.800 0.246 0.000 1.257 96 D HN 0.511 nan 8.370 nan 0.000 0.570 97 N N 2.941 121.541 118.700 -0.167 0.000 2.705 97 N HA -0.239 4.501 4.740 -0.000 0.000 0.255 97 N C 0.926 175.930 175.510 -0.843 0.000 1.008 97 N CA 2.038 54.884 53.050 -0.341 0.000 0.742 97 N CB -0.976 37.491 38.487 -0.032 0.000 0.906 97 N HN 0.832 nan 8.380 nan 0.000 0.541 98 G N -2.691 104.944 108.800 -1.941 0.000 2.195 98 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 98 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 98 G C 0.003 174.708 174.900 -0.324 0.000 0.984 98 G CA 0.186 44.510 45.100 -1.293 0.000 0.633 98 G HN 0.757 nan 8.290 nan 0.000 0.525 99 V N 0.964 120.760 119.914 -0.195 0.000 2.435 99 V HA 0.684 4.804 4.120 -0.000 0.000 0.290 99 V C -0.380 175.860 176.094 0.243 0.000 1.030 99 V CA -0.691 61.619 62.300 0.016 0.000 0.881 99 V CB 1.606 33.473 31.823 0.074 0.000 0.983 99 V HN 0.347 nan 8.190 nan 0.000 0.445 100 F N 7.754 127.761 119.950 0.096 0.000 2.325 100 F HA 0.651 5.178 4.527 -0.000 0.000 0.369 100 F C -0.466 175.504 175.800 0.283 0.000 1.095 100 F CA -0.976 57.082 58.000 0.097 0.000 1.082 100 F CB 0.593 39.530 39.000 -0.105 0.000 1.289 100 F HN 0.570 nan 8.300 nan 0.000 0.462 101 Y N 3.159 123.337 120.300 -0.204 0.000 2.524 101 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 101 Y C -0.821 174.680 175.900 -0.665 0.000 1.012 101 Y CA -1.628 56.309 58.100 -0.272 0.000 1.068 101 Y CB 0.947 39.144 38.460 -0.438 0.000 1.249 101 Y HN 0.469 nan 8.280 nan 0.000 0.468 102 K N 2.184 122.016 120.400 -0.946 0.000 2.249 102 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 102 K C 0.157 176.353 176.600 -0.673 0.000 1.033 102 K CA -0.144 55.201 56.287 -1.569 0.000 0.946 102 K CB 0.513 31.942 32.500 -1.786 0.000 1.005 102 K HN 1.030 nan 8.250 nan 0.000 0.469 103 N N 1.816 120.129 118.700 -0.645 0.000 2.381 103 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 103 N C -0.795 174.619 175.510 -0.160 0.000 1.025 103 N CA 0.733 53.605 53.050 -0.297 0.000 0.888 103 N CB 0.176 38.503 38.487 -0.267 0.000 0.965 103 N HN 0.540 nan 8.380 nan 0.000 0.438 104 D N -0.546 119.721 120.400 -0.220 0.000 2.423 104 D HA 0.249 4.889 4.640 -0.000 0.000 0.235 104 D C -0.099 176.135 176.300 -0.110 0.000 1.011 104 D CA -0.777 53.151 54.000 -0.119 0.000 0.963 104 D CB 1.506 42.245 40.800 -0.102 0.000 1.349 104 D HN -0.166 nan 8.370 nan 0.000 0.508 105 V N -1.906 117.978 119.914 -0.050 0.000 3.264 105 V HA 0.902 5.022 4.120 -0.000 0.000 0.304 105 V C 0.635 176.717 176.094 -0.019 0.000 1.086 105 V CA 0.040 62.320 62.300 -0.032 0.000 1.090 105 V CB 0.462 32.272 31.823 -0.021 0.000 1.112 105 V HN 0.967 nan 8.190 nan 0.000 0.472 106 G N 0.976 109.779 108.800 0.005 0.000 2.348 106 G HA2 0.128 4.088 3.960 -0.000 0.000 0.606 106 G HA3 0.128 4.088 3.960 -0.000 0.000 0.606 106 G C -0.537 174.420 174.900 0.094 0.000 1.466 106 G CA -0.333 44.793 45.100 0.043 0.000 0.950 106 G HN 1.183 nan 8.290 nan 0.000 0.657 107 S N 0.844 116.603 115.700 0.098 0.000 3.919 107 S HA 0.255 4.725 4.470 -0.000 0.000 0.245 107 S C 0.105 174.820 174.600 0.191 0.000 1.344 107 S CA -0.233 58.042 58.200 0.125 0.000 0.896 107 S CB -0.341 62.901 63.200 0.069 0.000 1.557 107 S HN 0.567 nan 8.310 nan 0.000 0.468 108 W N 2.602 123.936 121.300 0.056 0.000 2.158 108 W HA 0.497 5.156 4.660 -0.000 0.000 0.339 108 W C 0.458 177.050 176.519 0.123 0.000 1.294 108 W CA 0.080 57.482 57.345 0.094 0.000 1.231 108 W CB 0.450 29.987 29.460 0.129 0.000 1.143 108 W HN 0.437 nan 8.180 nan 0.000 0.571 109 G N 2.227 110.626 108.800 -0.667 0.000 2.591 109 G HA2 0.722 4.682 3.960 -0.000 0.000 0.306 109 G HA3 0.722 4.682 3.960 -0.000 0.000 0.306 109 G C -0.861 173.150 174.900 -1.481 0.000 1.334 109 G CA -0.129 44.522 45.100 -0.748 0.000 0.981 109 G HN 1.112 nan 8.290 nan 0.000 0.491 110 G N -0.592 107.465 108.800 -1.239 0.000 2.325 110 G HA2 0.466 4.426 3.960 -0.000 0.000 0.295 110 G HA3 0.466 4.426 3.960 -0.000 0.000 0.295 110 G C -1.812 172.892 174.900 -0.327 0.000 1.274 110 G CA -0.751 43.790 45.100 -0.932 0.000 0.857 110 G HN 0.778 nan 8.290 nan 0.000 0.499 111 I N 0.962 121.521 120.570 -0.018 0.000 2.436 111 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 111 I C -0.657 175.554 176.117 0.157 0.000 1.010 111 I CA -0.851 60.483 61.300 0.056 0.000 1.098 111 I CB 1.979 39.994 38.000 0.025 0.000 1.266 111 I HN 0.177 nan 8.210 nan 0.000 0.434 112 I N 4.819 125.435 120.570 0.077 0.000 2.354 112 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 112 I C 0.683 176.731 176.117 -0.116 0.000 0.989 112 I CA -0.139 61.139 61.300 -0.037 0.000 1.188 112 I CB 1.355 39.270 38.000 -0.142 0.000 1.342 112 I HN 0.610 nan 8.210 nan 0.000 0.457 113 G N 7.047 115.785 108.800 -0.103 0.000 2.377 113 G HA2 0.594 4.554 3.960 -0.000 0.000 0.299 113 G HA3 0.594 4.554 3.960 -0.000 0.000 0.299 113 G C -0.477 174.100 174.900 -0.538 0.000 1.150 113 G CA -0.344 44.558 45.100 -0.329 0.000 0.847 113 G HN 0.363 nan 8.290 nan 0.000 0.501 114 I N 1.680 121.804 120.570 -0.745 0.000 2.378 114 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 114 I C -0.960 174.735 176.117 -0.703 0.000 0.992 114 I CA -1.190 59.794 61.300 -0.527 0.000 1.154 114 I CB 0.938 38.734 38.000 -0.340 0.000 1.315 114 I HN 0.385 nan 8.210 nan 0.000 0.448 115 Y N 3.971 124.219 120.300 -0.085 0.000 2.545 115 Y HA 0.454 5.004 4.550 -0.000 0.000 0.348 115 Y C 0.251 176.134 175.900 -0.028 0.000 1.002 115 Y CA -1.173 56.896 58.100 -0.051 0.000 1.039 115 Y CB 1.605 40.037 38.460 -0.047 0.000 1.271 115 Y HN 0.161 nan 8.280 nan 0.000 0.467 116 V N 2.105 122.097 119.914 0.130 0.000 2.599 116 V HA -0.053 4.066 4.120 -0.000 0.000 0.300 116 V C -0.185 175.971 176.094 0.103 0.000 1.034 116 V CA 0.359 62.711 62.300 0.085 0.000 1.115 116 V CB 0.428 32.278 31.823 0.045 0.000 0.934 116 V HN 0.672 nan 8.190 nan 0.000 0.485 117 D N 4.292 124.760 120.400 0.114 0.000 2.467 117 D HA 0.520 5.160 4.640 -0.000 0.000 0.220 117 D C 0.262 176.600 176.300 0.063 0.000 1.103 117 D CA 0.971 55.027 54.000 0.093 0.000 0.886 117 D CB 0.482 41.355 40.800 0.123 0.000 1.025 117 D HN 1.015 nan 8.370 nan 0.000 0.514 118 G N 3.325 112.143 108.800 0.031 0.000 2.879 118 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.686 118 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.686 118 G C -0.289 174.623 174.900 0.019 0.000 1.115 118 G CA -0.431 44.675 45.100 0.011 0.000 0.770 118 G HN 0.745 nan 8.290 nan 0.000 0.601 119 Q N 0.565 120.369 119.800 0.007 0.000 2.263 119 Q HA 0.427 4.767 4.340 -0.000 0.000 0.289 119 Q C 0.358 176.362 176.000 0.007 0.000 1.061 119 Q CA 0.976 56.782 55.803 0.005 0.000 0.927 119 Q CB 0.672 29.409 28.738 -0.001 0.000 1.154 119 Q HN 0.668 nan 8.270 nan 0.000 0.378 120 Q N 2.227 122.028 119.800 0.003 0.000 2.333 120 Q HA 0.117 4.457 4.340 -0.000 0.000 0.365 120 Q C -0.073 175.914 176.000 -0.021 0.000 0.882 120 Q CA 0.272 56.074 55.803 -0.002 0.000 1.124 120 Q CB 0.761 29.502 28.738 0.006 0.000 1.345 120 Q HN 0.980 nan 8.270 nan 0.000 0.409 121 T N -3.036 111.510 114.554 -0.014 0.000 3.163 121 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 121 T C 0.949 175.641 174.700 -0.013 0.000 1.156 121 T CA 0.614 62.704 62.100 -0.016 0.000 1.072 121 T CB 0.012 68.874 68.868 -0.010 0.000 0.937 121 T HN 0.120 nan 8.240 nan 0.000 0.528 122 N N 1.025 119.718 118.700 -0.010 0.000 2.214 122 N HA 0.111 4.851 4.740 -0.000 0.000 0.214 122 N C -0.266 175.243 175.510 -0.003 0.000 1.132 122 N CA 0.027 53.075 53.050 -0.004 0.000 0.856 122 N CB 0.503 38.991 38.487 0.001 0.000 1.020 122 N HN 0.374 nan 8.380 nan 0.000 0.509 123 T N 3.322 117.862 114.554 -0.023 0.000 2.908 123 T HA 0.085 4.435 4.350 -0.000 0.000 0.301 123 T C -2.356 172.357 174.700 0.022 0.000 1.019 123 T CA -0.451 61.629 62.100 -0.035 0.000 1.152 123 T CB 0.741 69.515 68.868 -0.157 0.000 0.966 123 T HN 0.071 nan 8.240 nan 0.000 0.540 124 P HA 0.218 nan 4.420 nan 0.000 0.268 124 P C -2.457 174.947 177.300 0.173 0.000 1.205 124 P CA -1.437 61.728 63.100 0.109 0.000 0.771 124 P CB -0.313 31.454 31.700 0.111 0.000 0.858 125 P HA 0.307 nan 4.420 nan 0.000 0.266 125 P C 0.276 177.661 177.300 0.141 0.000 1.195 125 P CA 0.780 63.957 63.100 0.128 0.000 0.768 125 P CB 0.363 32.102 31.700 0.065 0.000 0.838 126 G N 1.839 110.745 108.800 0.177 0.000 2.317 126 G HA2 0.133 4.093 3.960 -0.000 0.000 0.293 126 G HA3 0.133 4.093 3.960 -0.000 0.000 0.293 126 G C -1.848 173.072 174.900 0.034 0.000 1.287 126 G CA -0.718 44.393 45.100 0.019 0.000 0.850 126 G HN 0.388 nan 8.290 nan 0.000 0.515 127 N N 0.084 118.694 118.700 -0.150 0.000 2.419 127 N HA 0.571 5.311 4.740 -0.000 0.000 0.277 127 N C -1.517 173.844 175.510 -0.248 0.000 1.006 127 N CA -0.038 52.969 53.050 -0.072 0.000 0.923 127 N CB 1.659 40.111 38.487 -0.058 0.000 1.140 127 N HN 0.416 nan 8.380 nan 0.000 0.488 128 Y N 0.064 120.362 120.300 -0.005 0.000 2.485 128 Y HA 0.455 5.005 4.550 -0.000 0.000 0.345 128 Y C 0.382 176.280 175.900 -0.004 0.000 0.998 128 Y CA -0.480 57.619 58.100 -0.001 0.000 1.059 128 Y CB 2.283 40.741 38.460 -0.003 0.000 1.234 128 Y HN 0.261 nan 8.280 nan 0.000 0.461 129 T N 3.586 118.218 114.554 0.131 0.000 2.933 129 T HA 0.523 4.873 4.350 -0.000 0.000 0.305 129 T C -1.954 172.781 174.700 0.057 0.000 1.092 129 T CA -0.626 61.514 62.100 0.066 0.000 1.008 129 T CB 1.745 70.628 68.868 0.025 0.000 1.102 129 T HN 0.401 nan 8.240 nan 0.000 0.469 130 L N 2.294 123.528 121.223 0.018 0.000 2.406 130 L HA 0.726 5.066 4.340 -0.000 0.000 0.272 130 L C -0.855 175.997 176.870 -0.029 0.000 0.980 130 L CA 0.046 54.878 54.840 -0.013 0.000 0.831 130 L CB 1.868 43.900 42.059 -0.046 0.000 1.253 130 L HN 0.665 nan 8.230 nan 0.000 0.406 131 T N 6.405 120.944 114.554 -0.024 0.000 2.779 131 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 131 T C -0.553 174.128 174.700 -0.031 0.000 0.987 131 T CA -0.243 61.845 62.100 -0.019 0.000 0.966 131 T CB 0.908 69.775 68.868 -0.001 0.000 0.933 131 T HN 0.468 nan 8.240 nan 0.000 0.442 132 L N 2.868 124.073 121.223 -0.031 0.000 2.385 132 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 132 L C -0.007 176.876 176.870 0.022 0.000 0.990 132 L CA -0.775 54.044 54.840 -0.035 0.000 0.821 132 L CB 2.232 44.248 42.059 -0.072 0.000 1.279 132 L HN 0.555 nan 8.230 nan 0.000 0.412 133 T N 1.284 115.866 114.554 0.047 0.000 2.807 133 T HA 0.502 4.852 4.350 -0.000 0.000 0.279 133 T C 0.291 175.148 174.700 0.260 0.000 0.993 133 T CA -0.544 61.639 62.100 0.138 0.000 0.970 133 T CB 1.807 70.774 68.868 0.165 0.000 0.950 133 T HN 0.701 nan 8.240 nan 0.000 0.441 134 G N 0.793 109.756 108.800 0.271 0.000 2.503 134 G HA2 0.631 4.591 3.960 -0.000 0.000 0.257 134 G HA3 0.631 4.591 3.960 -0.000 0.000 0.257 134 G C 0.137 175.269 174.900 0.388 0.000 1.214 134 G CA 0.034 45.336 45.100 0.337 0.000 0.839 134 G HN 1.025 nan 8.290 nan 0.000 0.559 135 G N -0.493 108.537 108.800 0.384 0.000 2.348 135 G HA2 0.600 4.559 3.960 -0.000 0.000 0.296 135 G HA3 0.600 4.559 3.960 -0.000 0.000 0.296 135 G C -1.607 173.382 174.900 0.150 0.000 1.258 135 G CA -0.227 44.869 45.100 -0.006 0.000 0.868 135 G HN 1.385 nan 8.290 nan 0.000 0.488 136 Y N -2.565 117.643 120.300 -0.154 0.000 2.553 136 Y HA 0.813 5.363 4.550 -0.000 0.000 0.347 136 Y C -1.123 174.831 175.900 0.091 0.000 1.019 136 Y CA -2.063 56.066 58.100 0.049 0.000 1.032 136 Y CB 1.712 40.176 38.460 0.007 0.000 1.284 136 Y HN 0.801 nan 8.280 nan 0.000 0.466 137 W N 2.411 123.794 121.300 0.138 0.000 2.706 137 W HA 0.854 5.514 4.660 -0.000 0.000 0.346 137 W C -1.479 175.002 176.519 -0.063 0.000 1.071 137 W CA -0.846 56.483 57.345 -0.026 0.000 1.206 137 W CB 2.128 31.479 29.460 -0.182 0.000 1.413 137 W HN 0.948 nan 8.180 nan 0.000 0.542 138 A N 4.450 126.846 122.820 -0.707 0.000 2.594 138 A HA 0.565 4.885 4.320 -0.000 0.000 0.295 138 A C -1.120 175.684 177.584 -1.299 0.000 1.071 138 A CA -0.970 50.637 52.037 -0.716 0.000 0.685 138 A CB 1.610 20.437 19.000 -0.288 0.000 1.285 138 A HN 0.557 nan 8.150 nan 0.000 0.405 139 K N 0.000 119.870 120.400 -0.884 0.000 2.780 139 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 139 K CA 0.000 55.926 56.287 -0.602 0.000 0.838 139 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543