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_E 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 0.000 174.262 174.900 -1.063 0.000 0.946 0 G CA 0.000 44.704 45.100 -0.660 0.000 0.502 1 S N -1.492 113.331 115.700 -1.461 0.000 2.596 1 S HA 0.742 5.212 4.470 0.000 0.000 0.270 1 S C -1.554 172.631 174.600 -0.693 0.000 1.155 1 S CA -0.732 56.915 58.200 -0.922 0.000 0.827 1 S CB 1.807 64.779 63.200 -0.381 0.000 1.130 1 S HN 1.573 nan 8.310 nan 0.000 0.467 2 F N 1.730 121.496 119.950 -0.307 0.000 2.394 2 F HA 0.633 5.160 4.527 0.000 0.000 0.340 2 F C -0.133 175.532 175.800 -0.226 0.000 1.105 2 F CA 0.029 57.965 58.000 -0.107 0.000 1.124 2 F CB 1.558 40.628 39.000 0.116 0.000 1.145 2 F HN 0.672 nan 8.300 nan 0.000 0.505 3 T N 7.631 121.518 114.554 -1.112 0.000 2.788 3 T HA 0.315 4.665 4.350 0.000 0.000 0.296 3 T C -2.677 171.205 174.700 -1.363 0.000 1.009 3 T CA -1.412 60.046 62.100 -1.071 0.000 0.949 3 T CB 1.153 69.287 68.868 -1.223 0.000 0.946 3 T HN 0.304 nan 8.240 nan 0.000 0.453 4 P HA 0.275 nan 4.420 nan 0.000 0.267 4 P C -0.449 176.681 177.300 -0.282 0.000 1.209 4 P CA -0.085 62.773 63.100 -0.403 0.000 0.763 4 P CB 0.540 32.235 31.700 -0.007 0.000 0.816 5 S N 2.397 118.006 115.700 -0.152 0.000 2.441 5 S HA 0.595 5.065 4.470 0.000 0.000 0.187 5 S C -0.544 174.097 174.600 0.069 0.000 0.917 5 S CA 0.175 58.362 58.200 -0.022 0.000 1.078 5 S CB -0.697 62.519 63.200 0.026 0.000 1.379 5 S HN 0.766 nan 8.310 nan 0.000 0.399 6 G N 1.825 110.673 108.800 0.080 0.000 2.345 6 G HA2 0.414 4.374 3.960 0.000 0.000 0.285 6 G HA3 0.414 4.374 3.960 0.000 0.000 0.285 6 G C -0.536 174.422 174.900 0.096 0.000 1.297 6 G CA 0.132 45.295 45.100 0.105 0.000 0.875 6 G HN 1.113 nan 8.290 nan 0.000 0.506 7 T N -2.251 112.361 114.554 0.096 0.000 2.923 7 T HA 0.756 5.106 4.350 0.000 0.000 0.281 7 T C -0.142 174.609 174.700 0.087 0.000 0.995 7 T CA -0.239 61.907 62.100 0.078 0.000 0.985 7 T CB 1.837 70.741 68.868 0.061 0.000 1.114 7 T HN 0.714 nan 8.240 nan 0.000 0.548 8 T N 0.656 115.249 114.554 0.066 0.000 2.807 8 T HA 0.662 5.012 4.350 0.000 0.000 0.279 8 T C 0.169 174.893 174.700 0.040 0.000 0.993 8 T CA -0.702 61.433 62.100 0.059 0.000 0.970 8 T CB 1.217 70.116 68.868 0.051 0.000 0.950 8 T HN 0.993 nan 8.240 nan 0.000 0.441 9 G N 1.660 110.479 108.800 0.031 0.000 2.372 9 G HA2 0.560 4.520 3.960 0.000 0.000 0.323 9 G HA3 0.560 4.520 3.960 0.000 0.000 0.323 9 G C -0.566 174.333 174.900 -0.002 0.000 1.152 9 G CA -0.492 44.615 45.100 0.012 0.000 0.906 9 G HN 0.611 nan 8.290 nan 0.000 0.460 10 T N 1.559 116.110 114.554 -0.005 0.000 2.779 10 T HA 0.516 4.866 4.350 0.000 0.000 0.280 10 T C -0.056 174.633 174.700 -0.018 0.000 0.987 10 T CA -0.169 61.926 62.100 -0.008 0.000 0.966 10 T CB 1.471 70.340 68.868 0.001 0.000 0.933 10 T HN 0.354 nan 8.240 nan 0.000 0.442 11 T N 5.001 119.539 114.554 -0.025 0.000 2.756 11 T HA 0.424 4.774 4.350 0.000 0.000 0.290 11 T C -0.100 174.594 174.700 -0.009 0.000 0.985 11 T CA -0.693 61.387 62.100 -0.033 0.000 0.955 11 T CB 0.648 69.478 68.868 -0.065 0.000 0.930 11 T HN 0.373 nan 8.240 nan 0.000 0.451 12 K N 2.261 122.660 120.400 -0.002 0.000 2.267 12 K HA 0.790 5.110 4.320 0.000 0.000 0.246 12 K C -1.358 175.258 176.600 0.027 0.000 0.954 12 K CA -1.055 55.245 56.287 0.023 0.000 0.824 12 K CB 2.145 34.656 32.500 0.018 0.000 1.167 12 K HN 0.264 nan 8.250 nan 0.000 0.431 13 L N 0.471 121.733 121.223 0.065 0.000 2.526 13 L HA 0.344 4.684 4.340 0.000 0.000 0.263 13 L C -1.438 175.502 176.870 0.116 0.000 0.943 13 L CA 0.012 54.888 54.840 0.059 0.000 0.859 13 L CB 2.474 44.550 42.059 0.028 0.000 1.313 13 L HN 0.544 nan 8.230 nan 0.000 0.406 14 T N 4.036 118.639 114.554 0.081 0.000 2.749 14 T HA 0.609 4.959 4.350 0.000 0.000 0.287 14 T C -0.526 174.226 174.700 0.085 0.000 0.970 14 T CA -0.298 61.865 62.100 0.105 0.000 0.980 14 T CB 1.246 70.150 68.868 0.060 0.000 0.924 14 T HN 0.373 nan 8.240 nan 0.000 0.456 15 V N 4.739 124.734 119.914 0.133 0.000 2.439 15 V HA 0.614 4.734 4.120 0.000 0.000 0.282 15 V C 0.811 176.946 176.094 0.069 0.000 1.039 15 V CA -0.557 61.780 62.300 0.062 0.000 0.913 15 V CB 1.403 33.233 31.823 0.012 0.000 0.983 15 V HN 1.107 nan 8.190 nan 0.000 0.460 16 T N 1.679 116.253 114.554 0.033 0.000 2.883 16 T HA 0.622 4.972 4.350 0.000 0.000 0.284 16 T C -0.360 174.351 174.700 0.018 0.000 1.041 16 T CA -0.876 61.241 62.100 0.029 0.000 1.007 16 T CB 2.124 71.004 68.868 0.020 0.000 1.220 16 T HN 0.470 nan 8.240 nan 0.000 0.552 17 E N 0.271 120.480 120.200 0.016 0.000 2.602 17 E HA 0.292 4.642 4.350 0.000 0.000 0.255 17 E C 1.062 177.666 176.600 0.006 0.000 1.268 17 E CA -0.682 55.724 56.400 0.010 0.000 1.007 17 E CB 0.964 30.670 29.700 0.010 0.000 1.208 17 E HN 0.784 nan 8.360 nan 0.000 0.584 18 K N 0.126 120.528 120.400 0.004 0.000 2.063 18 K HA -0.115 4.205 4.320 0.000 0.000 0.208 18 K C 0.905 177.507 176.600 0.003 0.000 1.048 18 K CA 0.972 57.261 56.287 0.003 0.000 0.928 18 K CB -0.070 32.431 32.500 0.002 0.000 0.713 18 K HN 0.432 nan 8.250 nan 0.000 0.442 19 C N 2.336 121.639 119.300 0.004 0.000 2.416 19 C HA 0.282 4.742 4.460 0.000 0.000 0.355 19 C C -0.600 174.394 174.990 0.006 0.000 1.211 19 C CA -0.567 58.454 59.018 0.004 0.000 1.699 19 C CB -0.751 26.991 27.740 0.004 0.000 2.310 19 C HN 0.449 nan 8.230 nan 0.000 0.539 20 Q N 4.688 124.491 119.800 0.005 0.000 2.325 20 Q HA 0.622 4.962 4.340 0.000 0.000 0.270 20 Q C -1.557 174.447 176.000 0.006 0.000 1.020 20 Q CA -0.485 55.323 55.803 0.007 0.000 0.785 20 Q CB 1.817 30.559 28.738 0.006 0.000 1.259 20 Q HN 0.705 nan 8.270 nan 0.000 0.452 21 V N 5.200 125.118 119.914 0.007 0.000 2.326 21 V HA 0.426 4.546 4.120 0.000 0.000 0.281 21 V C -0.286 175.812 176.094 0.006 0.000 1.015 21 V CA -0.662 61.641 62.300 0.006 0.000 0.823 21 V CB 1.145 32.971 31.823 0.005 0.000 1.009 21 V HN 0.734 nan 8.190 nan 0.000 0.436 22 R N 3.296 123.799 120.500 0.005 0.000 2.340 22 R HA 0.627 4.967 4.340 0.000 0.000 0.300 22 R C -0.955 175.347 176.300 0.004 0.000 1.069 22 R CA -0.353 55.750 56.100 0.005 0.000 0.984 22 R CB 1.472 31.774 30.300 0.004 0.000 1.003 22 R HN 0.491 nan 8.270 nan 0.000 0.459 23 V N 2.793 122.710 119.914 0.004 0.000 2.531 23 V HA 0.590 4.710 4.120 0.000 0.000 0.301 23 V C 0.686 176.782 176.094 0.003 0.000 1.034 23 V CA -0.128 62.174 62.300 0.003 0.000 0.865 23 V CB 1.290 33.115 31.823 0.003 0.000 0.995 23 V HN 1.110 nan 8.190 nan 0.000 0.424 24 G N 5.013 113.814 108.800 0.002 0.000 2.593 24 G HA2 -0.168 3.792 3.960 0.000 0.000 0.237 24 G HA3 -0.168 3.792 3.960 0.000 0.000 0.237 24 G C -0.553 174.348 174.900 0.002 0.000 1.312 24 G CA -0.129 44.972 45.100 0.002 0.000 0.896 24 G HN 0.725 nan 8.290 nan 0.000 0.574 25 D N 0.360 120.761 120.400 0.001 0.000 2.419 25 D HA 0.398 5.038 4.640 0.000 0.000 0.236 25 D C 1.247 177.548 176.300 0.001 0.000 1.165 25 D CA 0.038 54.039 54.000 0.001 0.000 0.882 25 D CB 0.315 41.115 40.800 0.001 0.000 1.201 25 D HN 0.562 nan 8.370 nan 0.000 0.443 26 L N 1.454 122.678 121.223 0.001 0.000 2.490 26 L HA 0.177 4.517 4.340 0.000 0.000 0.274 26 L C 0.956 177.827 176.870 0.001 0.000 1.201 26 L CA 0.389 55.230 54.840 0.001 0.000 0.869 26 L CB 0.001 42.060 42.059 -0.000 0.000 1.123 26 L HN 0.554 nan 8.230 nan 0.000 0.484 27 T N -0.787 113.768 114.554 0.002 0.000 2.841 27 T HA 0.467 4.817 4.350 0.000 0.000 0.296 27 T C -0.443 174.258 174.700 0.002 0.000 1.166 27 T CA -0.891 61.211 62.100 0.002 0.000 1.007 27 T CB 1.535 70.407 68.868 0.006 0.000 1.253 27 T HN 0.092 nan 8.240 nan 0.000 0.511 28 V N 1.605 121.520 119.914 0.001 0.000 2.446 28 V HA 0.561 4.681 4.120 0.000 0.000 0.276 28 V C 0.655 176.752 176.094 0.005 0.000 1.030 28 V CA 0.139 62.438 62.300 -0.002 0.000 1.033 28 V CB -0.568 31.249 31.823 -0.009 0.000 0.993 28 V HN 1.245 nan 8.190 nan 0.000 0.477 29 A N 6.088 128.910 122.820 0.003 0.000 2.498 29 A HA 0.910 5.230 4.320 0.000 0.000 0.298 29 A C -0.590 176.994 177.584 -0.000 0.000 1.075 29 A CA -0.897 51.145 52.037 0.008 0.000 0.714 29 A CB 1.906 20.913 19.000 0.012 0.000 1.299 29 A HN 0.705 nan 8.150 nan 0.000 0.407 30 K N 0.353 120.752 120.400 -0.003 0.000 2.508 30 K HA 0.579 4.899 4.320 0.000 0.000 0.260 30 K C -0.439 176.156 176.600 -0.009 0.000 0.949 30 K CA -0.571 55.709 56.287 -0.011 0.000 0.834 30 K CB 2.297 34.783 32.500 -0.024 0.000 1.365 30 K HN 0.918 nan 8.250 nan 0.000 0.437 31 T N -1.510 113.039 114.554 -0.008 0.000 2.868 31 T HA 0.118 4.468 4.350 0.000 0.000 0.292 31 T C 1.245 175.934 174.700 -0.018 0.000 1.028 31 T CA -0.470 61.625 62.100 -0.007 0.000 1.059 31 T CB 0.846 69.712 68.868 -0.004 0.000 0.991 31 T HN 0.766 nan 8.240 nan 0.000 0.531 32 R N 0.954 121.444 120.500 -0.017 0.000 2.152 32 R HA 0.016 4.356 4.340 0.000 0.000 0.232 32 R C 2.266 178.552 176.300 -0.023 0.000 1.117 32 R CA 1.350 57.432 56.100 -0.029 0.000 0.981 32 R CB -1.215 29.072 30.300 -0.022 0.000 0.870 32 R HN 0.736 nan 8.270 nan 0.000 0.451 33 G N 1.031 109.822 108.800 -0.014 0.000 2.509 33 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 33 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 33 G C 1.210 176.103 174.900 -0.011 0.000 1.124 33 G CA 0.088 45.181 45.100 -0.010 0.000 0.776 33 G HN 0.407 nan 8.290 nan 0.000 0.547 34 Q N -0.551 119.241 119.800 -0.013 0.000 2.444 34 Q HA 0.243 4.583 4.340 0.000 0.000 0.206 34 Q C 0.886 176.877 176.000 -0.015 0.000 0.948 34 Q CA -0.121 55.675 55.803 -0.012 0.000 0.946 34 Q CB 0.119 28.851 28.738 -0.011 0.000 1.027 34 Q HN 0.398 nan 8.270 nan 0.000 0.513 35 L N 2.511 123.720 121.223 -0.024 0.000 2.727 35 L HA 0.105 4.445 4.340 0.000 0.000 0.237 35 L C 0.616 177.480 176.870 -0.010 0.000 1.370 35 L CA -0.405 54.418 54.840 -0.028 0.000 1.248 35 L CB -0.872 41.154 42.059 -0.055 0.000 1.556 35 L HN 0.121 nan 8.230 nan 0.000 0.420 36 T N -4.431 110.122 114.554 -0.001 0.000 2.816 36 T HA 0.123 4.473 4.350 0.000 0.000 0.282 36 T C 0.147 174.854 174.700 0.013 0.000 0.993 36 T CA -0.900 61.203 62.100 0.003 0.000 0.994 36 T CB 1.505 70.374 68.868 0.003 0.000 1.025 36 T HN 0.107 nan 8.240 nan 0.000 0.529 37 D N 0.627 121.032 120.400 0.009 0.000 2.487 37 D HA 0.304 4.944 4.640 0.000 0.000 0.243 37 D C 1.222 177.532 176.300 0.016 0.000 1.154 37 D CA 1.350 55.357 54.000 0.012 0.000 0.876 37 D CB -0.162 40.638 40.800 -0.000 0.000 1.161 37 D HN 1.122 nan 8.370 nan 0.000 0.478 38 A N 2.362 125.203 122.820 0.035 0.000 3.172 38 A HA -0.151 4.169 4.320 0.000 0.000 0.263 38 A C 0.923 178.581 177.584 0.122 0.000 1.215 38 A CA 0.976 53.040 52.037 0.044 0.000 1.065 38 A CB -2.247 16.720 19.000 -0.055 0.000 1.148 38 A HN 1.255 nan 8.150 nan 0.000 0.904 39 A N 0.628 123.504 122.820 0.093 0.000 2.546 39 A HA 0.504 4.824 4.320 0.000 0.000 0.243 39 A C -1.411 176.251 177.584 0.131 0.000 1.063 39 A CA -0.062 52.027 52.037 0.087 0.000 0.757 39 A CB -0.184 18.838 19.000 0.036 0.000 0.991 39 A HN 0.522 nan 8.150 nan 0.000 0.503 40 P HA 0.193 nan 4.420 nan 0.000 0.276 40 P C 0.468 177.717 177.300 -0.085 0.000 1.230 40 P CA -0.102 63.006 63.100 0.013 0.000 0.776 40 P CB 0.942 32.659 31.700 0.027 0.000 0.888 41 I N 0.690 121.152 120.570 -0.181 0.000 2.810 41 I HA 0.241 4.411 4.170 0.000 0.000 0.262 41 I C 1.277 177.308 176.117 -0.145 0.000 1.131 41 I CA 0.883 62.103 61.300 -0.133 0.000 1.453 41 I CB -0.046 37.878 38.000 -0.127 0.000 1.161 41 I HN 0.523 nan 8.210 nan 0.000 0.444 42 G N 1.203 109.870 108.800 -0.221 0.000 2.338 42 G HA2 0.330 4.290 3.960 0.000 0.000 0.295 42 G HA3 0.330 4.290 3.960 0.000 0.000 0.295 42 G C -3.177 171.590 174.900 -0.222 0.000 1.461 42 G CA -0.520 44.474 45.100 -0.176 0.000 0.817 42 G HN -0.237 nan 8.290 nan 0.000 0.556 43 P HA 0.658 nan 4.420 nan 0.000 0.285 43 P C -0.890 176.349 177.300 -0.102 0.000 1.269 43 P CA -0.714 62.307 63.100 -0.131 0.000 0.844 43 P CB 2.267 33.920 31.700 -0.078 0.000 1.094 44 V N 1.198 121.061 119.914 -0.085 0.000 2.488 44 V HA 0.214 4.334 4.120 0.000 0.000 0.293 44 V C 0.286 176.369 176.094 -0.018 0.000 1.027 44 V CA -0.387 61.880 62.300 -0.054 0.000 0.862 44 V CB 1.479 33.261 31.823 -0.068 0.000 1.008 44 V HN 0.525 nan 8.190 nan 0.000 0.428 45 T N 4.596 119.141 114.554 -0.015 0.000 2.901 45 T HA 0.473 4.823 4.350 0.000 0.000 0.301 45 T C -0.159 174.552 174.700 0.018 0.000 1.012 45 T CA 0.077 62.166 62.100 -0.018 0.000 1.135 45 T CB 1.065 69.916 68.868 -0.027 0.000 0.936 45 T HN 0.401 nan 8.240 nan 0.000 0.539 46 V N 3.971 123.892 119.914 0.011 0.000 2.577 46 V HA 0.517 4.637 4.120 0.000 0.000 0.303 46 V C -0.540 175.561 176.094 0.012 0.000 1.042 46 V CA -0.792 61.569 62.300 0.101 0.000 0.872 46 V CB 1.818 33.846 31.823 0.342 0.000 0.998 46 V HN 0.761 nan 8.190 nan 0.000 0.423 47 Q N 3.432 123.268 119.800 0.061 0.000 2.290 47 Q HA 0.778 5.118 4.340 0.000 0.000 0.269 47 Q C -0.749 175.312 176.000 0.101 0.000 1.016 47 Q CA -0.080 55.742 55.803 0.032 0.000 0.754 47 Q CB 1.958 30.693 28.738 -0.005 0.000 1.247 47 Q HN 1.007 nan 8.270 nan 0.000 0.451 48 A N 4.045 126.946 122.820 0.136 0.000 2.306 48 A HA 0.916 5.236 4.320 0.000 0.000 0.330 48 A C -1.270 176.370 177.584 0.093 0.000 1.146 48 A CA -0.466 51.662 52.037 0.151 0.000 0.827 48 A CB 0.730 19.860 19.000 0.216 0.000 1.178 48 A HN 0.705 nan 8.150 nan 0.000 0.490 49 L N 0.208 121.477 121.223 0.076 0.000 2.472 49 L HA 0.647 4.987 4.340 0.000 0.000 0.260 49 L C 0.904 177.793 176.870 0.031 0.000 0.963 49 L CA 0.100 54.967 54.840 0.045 0.000 0.829 49 L CB 2.218 44.298 42.059 0.034 0.000 1.348 49 L HN 1.364 nan 8.230 nan 0.000 0.408 50 G N 0.658 109.465 108.800 0.012 0.000 2.153 50 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 50 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 50 G C 0.298 175.174 174.900 -0.041 0.000 0.994 50 G CA 0.324 45.416 45.100 -0.013 0.000 0.698 50 G HN 0.660 nan 8.290 nan 0.000 0.521 51 C N 0.446 119.733 119.300 -0.022 0.000 2.760 51 C HA 0.317 4.778 4.460 0.000 0.000 0.293 51 C C 1.802 176.767 174.990 -0.042 0.000 1.383 51 C CA -0.207 58.780 59.018 -0.052 0.000 1.771 51 C CB -0.350 27.393 27.740 0.006 0.000 2.353 51 C HN 0.454 nan 8.230 nan 0.000 0.578 52 D N 2.218 122.598 120.400 -0.033 0.000 2.228 52 D HA -0.102 4.538 4.640 0.000 0.000 0.203 52 D C 1.805 178.082 176.300 -0.040 0.000 0.988 52 D CA 1.576 55.563 54.000 -0.022 0.000 0.864 52 D CB 0.053 40.843 40.800 -0.018 0.000 0.928 52 D HN 0.581 nan 8.370 nan 0.000 0.469 53 A N -0.454 122.324 122.820 -0.071 0.000 2.503 53 A HA 0.204 4.524 4.320 0.000 0.000 0.263 53 A C 0.511 178.030 177.584 -0.110 0.000 1.258 53 A CA -0.277 51.712 52.037 -0.080 0.000 0.936 53 A CB 0.505 19.456 19.000 -0.081 0.000 1.070 53 A HN -0.102 nan 8.150 nan 0.000 0.522 54 R N -0.220 120.205 120.500 -0.125 0.000 2.888 54 R HA 0.477 4.817 4.340 0.000 0.000 0.266 54 R C -1.047 175.233 176.300 -0.033 0.000 1.020 54 R CA -0.601 55.422 56.100 -0.128 0.000 0.963 54 R CB 0.676 30.779 30.300 -0.327 0.000 1.197 54 R HN 0.333 nan 8.270 nan 0.000 0.481 55 Q N 0.912 120.735 119.800 0.038 0.000 2.322 55 Q HA 0.268 4.608 4.340 0.000 0.000 0.256 55 Q C -0.237 175.833 176.000 0.116 0.000 0.960 55 Q CA -0.515 55.312 55.803 0.040 0.000 0.934 55 Q CB 1.739 30.532 28.738 0.092 0.000 1.200 55 Q HN 0.216 nan 8.270 nan 0.000 0.435 56 V N 2.305 122.242 119.914 0.039 0.000 2.694 56 V HA 0.233 4.353 4.120 0.000 0.000 0.306 56 V C 0.192 176.412 176.094 0.209 0.000 1.054 56 V CA 0.473 62.868 62.300 0.157 0.000 1.161 56 V CB 0.593 32.528 31.823 0.187 0.000 0.916 56 V HN 0.863 nan 8.190 nan 0.000 0.490 57 A N 5.978 129.054 122.820 0.426 0.000 2.556 57 A HA 0.900 5.220 4.320 0.000 0.000 0.294 57 A C -1.270 176.669 177.584 0.591 0.000 1.091 57 A CA -0.700 51.672 52.037 0.558 0.000 0.704 57 A CB 1.524 20.942 19.000 0.696 0.000 1.300 57 A HN 0.690 nan 8.150 nan 0.000 0.406 58 L N 1.070 122.561 121.223 0.447 0.000 2.362 58 L HA 0.583 4.924 4.340 0.000 0.000 0.275 58 L C -0.151 176.687 176.870 -0.053 0.000 0.998 58 L CA -0.564 54.414 54.840 0.230 0.000 0.820 58 L CB 2.068 44.240 42.059 0.188 0.000 1.270 58 L HN 0.770 nan 8.230 nan 0.000 0.415 59 K N 2.539 122.742 120.400 -0.328 0.000 2.307 59 K HA 0.725 5.045 4.320 0.000 0.000 0.263 59 K C -0.502 175.984 176.600 -0.190 0.000 0.973 59 K CA -0.444 55.544 56.287 -0.498 0.000 0.846 59 K CB 1.839 33.649 32.500 -1.149 0.000 1.100 59 K HN 0.727 nan 8.250 nan 0.000 0.438 60 A N 3.753 126.539 122.820 -0.057 0.000 2.351 60 A HA 0.164 4.484 4.320 0.000 0.000 0.257 60 A C -0.424 177.154 177.584 -0.009 0.000 1.087 60 A CA -0.364 51.683 52.037 0.017 0.000 0.798 60 A CB 0.262 19.392 19.000 0.216 0.000 1.033 60 A HN 0.838 nan 8.150 nan 0.000 0.488 61 D N 0.209 120.611 120.400 0.003 0.000 2.390 61 D HA 0.112 4.752 4.640 0.000 0.000 0.236 61 D C 1.609 177.923 176.300 0.023 0.000 1.189 61 D CA 1.079 55.086 54.000 0.012 0.000 0.887 61 D CB 0.755 41.566 40.800 0.020 0.000 1.198 61 D HN 0.594 nan 8.370 nan 0.000 0.444 62 T N 0.037 114.610 114.554 0.033 0.000 2.803 62 T HA -0.181 4.169 4.350 0.000 0.000 0.269 62 T C 0.892 175.639 174.700 0.079 0.000 1.052 62 T CA 1.235 63.368 62.100 0.055 0.000 1.136 62 T CB -0.091 68.810 68.868 0.056 0.000 0.864 62 T HN 0.261 nan 8.240 nan 0.000 0.467 63 D N 0.892 121.335 120.400 0.072 0.000 2.349 63 D HA 0.073 4.713 4.640 0.000 0.000 0.224 63 D C 1.227 177.597 176.300 0.117 0.000 1.029 63 D CA 0.288 54.356 54.000 0.114 0.000 0.879 63 D CB -0.103 40.754 40.800 0.094 0.000 0.906 63 D HN 0.434 nan 8.370 nan 0.000 0.528 64 N N -0.306 118.370 118.700 -0.040 0.000 2.203 64 N HA 0.069 4.809 4.740 0.000 0.000 0.207 64 N C -0.446 174.619 175.510 -0.741 0.000 1.130 64 N CA -0.102 52.758 53.050 -0.316 0.000 0.861 64 N CB 1.268 39.701 38.487 -0.090 0.000 1.005 64 N HN 0.145 nan 8.380 nan 0.000 0.507 65 F N 0.577 120.116 119.950 -0.684 0.000 2.631 65 F HA 0.538 5.065 4.527 0.000 0.000 0.308 65 F C -1.477 174.208 175.800 -0.191 0.000 1.097 65 F CA -0.736 56.873 58.000 -0.653 0.000 0.952 65 F CB 2.208 40.912 39.000 -0.494 0.000 1.307 65 F HN -0.283 nan 8.300 nan 0.000 0.450 66 E N 3.000 122.640 120.200 -0.933 0.000 2.381 66 E HA 0.196 4.546 4.350 0.000 0.000 0.286 66 E C -1.182 174.934 176.600 -0.808 0.000 0.960 66 E CA -0.178 55.950 56.400 -0.454 0.000 0.793 66 E CB 1.403 31.171 29.700 0.114 0.000 1.225 66 E HN 0.664 nan 8.360 nan 0.000 0.420 67 Q N 2.999 122.563 119.800 -0.392 0.000 2.457 67 Q HA -0.299 4.041 4.340 0.000 0.000 0.283 67 Q C 0.436 176.270 176.000 -0.276 0.000 1.234 67 Q CA 2.049 57.725 55.803 -0.212 0.000 0.877 67 Q CB -2.038 26.627 28.738 -0.121 0.000 1.250 67 Q HN 1.547 nan 8.270 nan 0.000 0.481 68 G N -0.302 108.269 108.800 -0.382 0.000 2.162 68 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 68 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 68 G C -0.048 174.644 174.900 -0.348 0.000 0.976 68 G CA 0.679 45.770 45.100 -0.015 0.000 0.655 68 G HN 0.485 nan 8.290 nan 0.000 0.533 69 K N -0.545 119.343 120.400 -0.854 0.000 2.138 69 K HA 0.695 5.015 4.320 0.000 0.000 0.263 69 K C -0.482 175.749 176.600 -0.614 0.000 0.965 69 K CA -0.677 55.361 56.287 -0.414 0.000 0.868 69 K CB 1.016 33.496 32.500 -0.033 0.000 1.083 69 K HN 0.076 nan 8.250 nan 0.000 0.443 70 F N 2.635 122.595 119.950 0.017 0.000 2.470 70 F HA 0.571 5.098 4.527 0.000 0.000 0.329 70 F C -0.295 175.483 175.800 -0.037 0.000 1.072 70 F CA -0.685 57.247 58.000 -0.113 0.000 0.989 70 F CB 1.122 40.104 39.000 -0.030 0.000 1.193 70 F HN 0.395 nan 8.300 nan 0.000 0.481 71 F N 0.121 120.189 119.950 0.196 0.000 2.672 71 F HA 0.599 5.126 4.527 0.000 0.000 0.311 71 F C -1.879 173.932 175.800 0.018 0.000 1.113 71 F CA -1.554 56.445 58.000 -0.002 0.000 0.996 71 F CB 0.120 38.922 39.000 -0.331 0.000 1.286 71 F HN 0.140 nan 8.300 nan 0.000 0.441 72 L N 3.012 124.359 121.223 0.206 0.000 2.467 72 L HA 0.451 4.791 4.340 0.000 0.000 0.270 72 L C -0.195 176.884 176.870 0.348 0.000 1.205 72 L CA 0.150 55.114 54.840 0.207 0.000 0.828 72 L CB 0.636 42.799 42.059 0.174 0.000 1.101 72 L HN 0.700 nan 8.230 nan 0.000 0.479 73 I N 0.643 121.381 120.570 0.280 0.000 2.646 73 I HA 0.434 4.604 4.170 0.000 0.000 0.299 73 I C 0.073 176.172 176.117 -0.030 0.000 1.036 73 I CA -0.155 61.266 61.300 0.202 0.000 1.074 73 I CB 1.976 40.089 38.000 0.188 0.000 1.258 73 I HN 0.721 nan 8.210 nan 0.000 0.430 74 S N 3.733 119.256 115.700 -0.294 0.000 2.600 74 S HA 0.173 4.643 4.470 0.000 0.000 0.265 74 S C 0.658 175.086 174.600 -0.286 0.000 1.325 74 S CA -0.306 57.508 58.200 -0.643 0.000 1.002 74 S CB 0.592 63.372 63.200 -0.701 0.000 0.921 74 S HN 0.638 nan 8.310 nan 0.000 0.554 75 D N 1.266 121.509 120.400 -0.262 0.000 2.149 75 D HA -0.166 4.474 4.640 0.000 0.000 0.198 75 D C 1.721 177.963 176.300 -0.097 0.000 0.990 75 D CA 1.844 55.762 54.000 -0.136 0.000 0.839 75 D CB -0.595 40.139 40.800 -0.111 0.000 0.948 75 D HN 0.902 nan 8.370 nan 0.000 0.460 76 N N -0.332 118.302 118.700 -0.110 0.000 2.461 76 N HA -0.090 4.650 4.740 0.000 0.000 0.188 76 N C 0.358 175.834 175.510 -0.056 0.000 1.134 76 N CA 0.254 53.261 53.050 -0.071 0.000 0.878 76 N CB -0.045 38.402 38.487 -0.066 0.000 0.972 76 N HN 0.085 nan 8.380 nan 0.000 0.456 77 N N -0.021 118.642 118.700 -0.062 0.000 2.850 77 N HA -0.187 4.553 4.740 0.000 0.000 0.249 77 N C 0.413 175.904 175.510 -0.031 0.000 1.060 77 N CA 0.335 53.369 53.050 -0.027 0.000 0.825 77 N CB -0.420 38.066 38.487 -0.003 0.000 1.132 77 N HN 0.494 nan 8.380 nan 0.000 0.564 78 R N -0.174 120.292 120.500 -0.058 0.000 2.164 78 R HA 0.126 4.466 4.340 0.000 0.000 0.198 78 R C -0.407 175.848 176.300 -0.075 0.000 1.028 78 R CA 0.294 56.359 56.100 -0.058 0.000 1.083 78 R CB 0.186 30.457 30.300 -0.048 0.000 1.026 78 R HN 0.162 nan 8.270 nan 0.000 0.514 79 D N 2.120 122.482 120.400 -0.063 0.000 2.198 79 D HA 0.212 4.852 4.640 0.000 0.000 0.245 79 D C -0.517 175.810 176.300 0.045 0.000 1.079 79 D CA 0.066 54.066 54.000 -0.001 0.000 0.854 79 D CB 1.843 42.700 40.800 0.094 0.000 1.148 79 D HN -0.092 nan 8.370 nan 0.000 0.456 80 K N 1.204 121.532 120.400 -0.120 0.000 2.164 80 K HA 0.508 4.828 4.320 0.000 0.000 0.258 80 K C -0.739 175.708 176.600 -0.256 0.000 0.951 80 K CA -1.001 55.087 56.287 -0.332 0.000 0.844 80 K CB 2.051 33.897 32.500 -1.090 0.000 1.099 80 K HN 0.118 nan 8.250 nan 0.000 0.435 81 L N 3.608 124.730 121.223 -0.169 0.000 2.353 81 L HA 0.330 4.670 4.340 0.000 0.000 0.270 81 L C -1.518 175.320 176.870 -0.053 0.000 1.003 81 L CA -0.434 54.311 54.840 -0.158 0.000 0.862 81 L CB 0.241 42.150 42.059 -0.250 0.000 1.221 81 L HN 0.467 nan 8.230 nan 0.000 0.430 82 Y N 4.081 124.437 120.300 0.093 0.000 2.511 82 Y HA 0.431 4.981 4.550 0.000 0.000 0.332 82 Y C 0.736 176.701 175.900 0.109 0.000 1.177 82 Y CA 0.340 58.533 58.100 0.156 0.000 1.422 82 Y CB 0.818 39.333 38.460 0.092 0.000 1.271 82 Y HN 0.501 nan 8.280 nan 0.000 0.550 83 V N 0.447 120.530 119.914 0.281 0.000 3.040 83 V HA 0.601 4.721 4.120 0.000 0.000 0.312 83 V C -0.873 175.314 176.094 0.154 0.000 1.115 83 V CA -1.248 61.148 62.300 0.160 0.000 0.998 83 V CB 2.252 34.111 31.823 0.060 0.000 1.042 83 V HN 0.667 nan 8.190 nan 0.000 0.433 84 N N 1.737 120.504 118.700 0.113 0.000 2.443 84 N HA 0.669 5.409 4.740 0.000 0.000 0.295 84 N C -1.031 174.462 175.510 -0.028 0.000 1.076 84 N CA -0.292 52.803 53.050 0.074 0.000 0.919 84 N CB 2.067 40.609 38.487 0.092 0.000 1.176 84 N HN 0.762 nan 8.380 nan 0.000 0.487 85 I N 1.479 121.899 120.570 -0.249 0.000 2.406 85 I HA 0.400 4.570 4.170 0.000 0.000 0.290 85 I C 0.141 175.965 176.117 -0.487 0.000 0.999 85 I CA -0.573 60.400 61.300 -0.546 0.000 1.124 85 I CB 1.627 38.915 38.000 -1.186 0.000 1.289 85 I HN 0.218 nan 8.210 nan 0.000 0.441 86 R N 8.448 128.818 120.500 -0.218 0.000 2.522 86 R HA 0.466 4.806 4.340 0.000 0.000 0.283 86 R C -2.894 173.386 176.300 -0.033 0.000 1.074 86 R CA -1.473 54.593 56.100 -0.055 0.000 0.925 86 R CB 2.567 32.901 30.300 0.057 0.000 1.205 86 R HN 0.230 nan 8.270 nan 0.000 0.436 87 P HA 0.016 nan 4.420 nan 0.000 0.271 87 P C 0.404 177.797 177.300 0.155 0.000 1.218 87 P CA -0.030 63.099 63.100 0.047 0.000 0.780 87 P CB 1.280 32.975 31.700 -0.008 0.000 0.901 88 T N -2.547 112.134 114.554 0.212 0.000 3.088 88 T HA -0.080 4.270 4.350 0.000 0.000 0.259 88 T C 0.841 175.641 174.700 0.167 0.000 1.122 88 T CA 0.764 62.961 62.100 0.161 0.000 1.095 88 T CB -0.696 68.247 68.868 0.125 0.000 0.930 88 T HN 0.420 nan 8.240 nan 0.000 0.508 89 D N 0.507 121.058 120.400 0.252 0.000 2.340 89 D HA 0.069 4.709 4.640 0.000 0.000 0.217 89 D C 0.317 176.741 176.300 0.207 0.000 1.081 89 D CA -0.402 53.741 54.000 0.239 0.000 0.842 89 D CB -1.151 39.851 40.800 0.336 0.000 0.934 89 D HN 0.331 nan 8.370 nan 0.000 0.511 90 N N 0.071 118.878 118.700 0.178 0.000 2.708 90 N HA -0.219 4.521 4.740 0.000 0.000 0.249 90 N C -0.609 174.994 175.510 0.155 0.000 1.097 90 N CA 0.985 54.116 53.050 0.135 0.000 0.710 90 N CB -1.323 37.216 38.487 0.087 0.000 1.032 90 N HN 0.505 nan 8.380 nan 0.000 0.551 91 S N -1.252 114.584 115.700 0.227 0.000 2.589 91 S HA 0.573 5.043 4.470 0.000 0.000 0.265 91 S C 0.619 175.355 174.600 0.227 0.000 1.342 91 S CA -0.418 57.900 58.200 0.197 0.000 1.005 91 S CB 1.579 64.899 63.200 0.200 0.000 0.909 91 S HN 0.428 nan 8.310 nan 0.000 0.555 92 A N 1.363 124.217 122.820 0.056 0.000 2.320 92 A HA 0.595 4.915 4.320 0.000 0.000 0.287 92 A C -0.871 176.619 177.584 -0.156 0.000 1.181 92 A CA -0.683 51.360 52.037 0.009 0.000 0.831 92 A CB -0.299 18.661 19.000 -0.066 0.000 1.102 92 A HN 0.751 nan 8.150 nan 0.000 0.513 93 W N 0.112 121.175 121.300 -0.394 0.000 2.975 93 W HA 0.646 5.306 4.660 0.000 0.000 0.342 93 W C -0.171 175.933 176.519 -0.691 0.000 1.168 93 W CA -0.137 56.789 57.345 -0.698 0.000 1.141 93 W CB 1.908 30.654 29.460 -1.189 0.000 1.445 93 W HN 0.576 nan 8.180 nan 0.000 0.560 94 T N 0.938 115.034 114.554 -0.764 0.000 2.893 94 T HA 0.603 4.953 4.350 0.000 0.000 0.291 94 T C -0.756 173.541 174.700 -0.671 0.000 1.028 94 T CA -0.611 61.039 62.100 -0.750 0.000 0.995 94 T CB 1.623 69.846 68.868 -1.076 0.000 1.051 94 T HN 0.172 nan 8.240 nan 0.000 0.470 95 T N 2.638 117.052 114.554 -0.233 0.000 2.794 95 T HA 0.518 4.868 4.350 0.000 0.000 0.280 95 T C -0.899 173.758 174.700 -0.072 0.000 0.987 95 T CA -0.577 61.538 62.100 0.026 0.000 0.993 95 T CB 0.855 69.923 68.868 0.333 0.000 0.939 95 T HN 0.533 nan 8.240 nan 0.000 0.449 96 D N 3.185 123.532 120.400 -0.089 0.000 2.323 96 D HA 0.166 4.806 4.640 0.000 0.000 0.242 96 D C -0.074 176.137 176.300 -0.148 0.000 1.347 96 D CA -0.445 53.525 54.000 -0.050 0.000 0.988 96 D CB 0.208 41.011 40.800 0.005 0.000 1.314 96 D HN 0.560 nan 8.370 nan 0.000 0.564 97 N N 3.076 121.614 118.700 -0.270 0.000 2.696 97 N HA -0.219 4.521 4.740 0.000 0.000 0.256 97 N C 0.909 175.813 175.510 -1.010 0.000 1.031 97 N CA 2.211 54.973 53.050 -0.479 0.000 0.730 97 N CB -1.073 37.384 38.487 -0.051 0.000 0.894 97 N HN 0.835 nan 8.380 nan 0.000 0.544 98 G N -2.343 105.145 108.800 -2.186 0.000 2.217 98 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 98 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 98 G C 0.008 174.723 174.900 -0.308 0.000 0.990 98 G CA 0.186 44.532 45.100 -1.257 0.000 0.627 98 G HN 0.915 nan 8.290 nan 0.000 0.522 99 V N 0.888 120.680 119.914 -0.205 0.000 2.435 99 V HA 0.686 4.806 4.120 0.000 0.000 0.290 99 V C -0.376 175.856 176.094 0.231 0.000 1.030 99 V CA -0.683 61.634 62.300 0.028 0.000 0.881 99 V CB 1.611 33.497 31.823 0.105 0.000 0.983 99 V HN 0.361 nan 8.190 nan 0.000 0.445 100 F N 7.710 127.729 119.950 0.114 0.000 2.311 100 F HA 0.635 5.162 4.527 0.000 0.000 0.371 100 F C -0.457 175.529 175.800 0.310 0.000 1.083 100 F CA -1.018 57.050 58.000 0.114 0.000 1.113 100 F CB 0.533 39.489 39.000 -0.075 0.000 1.349 100 F HN 0.574 nan 8.300 nan 0.000 0.470 101 Y N 2.833 123.041 120.300 -0.155 0.000 2.468 101 Y HA 0.568 5.118 4.550 0.000 0.000 0.342 101 Y C -0.614 174.908 175.900 -0.630 0.000 1.021 101 Y CA -1.649 56.308 58.100 -0.237 0.000 1.079 101 Y CB 0.890 39.147 38.460 -0.339 0.000 1.226 101 Y HN 0.444 nan 8.280 nan 0.000 0.460 102 K N 2.726 122.539 120.400 -0.979 0.000 2.368 102 K HA 0.130 4.450 4.320 0.000 0.000 0.282 102 K C 0.376 176.577 176.600 -0.666 0.000 1.035 102 K CA 0.078 55.401 56.287 -1.607 0.000 0.973 102 K CB 0.387 31.776 32.500 -1.850 0.000 0.957 102 K HN 1.009 nan 8.250 nan 0.000 0.474 103 N N 1.860 120.193 118.700 -0.612 0.000 2.223 103 N HA -0.155 4.585 4.740 0.000 0.000 0.185 103 N C -0.050 175.352 175.510 -0.181 0.000 1.016 103 N CA 0.704 53.587 53.050 -0.279 0.000 0.863 103 N CB 0.114 38.454 38.487 -0.245 0.000 0.983 103 N HN 0.550 nan 8.380 nan 0.000 0.429 104 D N 0.254 120.499 120.400 -0.259 0.000 2.332 104 D HA 0.197 4.837 4.640 0.000 0.000 0.252 104 D C -0.224 175.989 176.300 -0.145 0.000 1.050 104 D CA -0.581 53.322 54.000 -0.161 0.000 0.970 104 D CB 1.793 42.505 40.800 -0.146 0.000 1.141 104 D HN -0.170 nan 8.370 nan 0.000 0.485 105 V N -1.016 118.852 119.914 -0.077 0.000 3.214 105 V HA 0.941 5.061 4.120 0.000 0.000 0.306 105 V C 0.683 176.755 176.094 -0.038 0.000 1.078 105 V CA -0.003 62.264 62.300 -0.054 0.000 1.077 105 V CB 0.551 32.352 31.823 -0.037 0.000 1.121 105 V HN 0.843 nan 8.190 nan 0.000 0.468 106 G N 0.912 109.705 108.800 -0.012 0.000 2.375 106 G HA2 0.095 4.055 3.960 0.000 0.000 0.663 106 G HA3 0.095 4.055 3.960 0.000 0.000 0.663 106 G C -0.510 174.439 174.900 0.082 0.000 1.391 106 G CA -0.364 44.753 45.100 0.030 0.000 0.949 106 G HN 1.157 nan 8.290 nan 0.000 0.646 107 S N 0.713 116.470 115.700 0.095 0.000 4.139 107 S HA 0.256 4.726 4.470 0.000 0.000 0.215 107 S C 0.108 174.830 174.600 0.205 0.000 1.390 107 S CA -0.206 58.070 58.200 0.127 0.000 0.885 107 S CB -0.316 62.928 63.200 0.073 0.000 1.560 107 S HN 0.600 nan 8.310 nan 0.000 0.449 108 W N 2.651 123.983 121.300 0.053 0.000 2.181 108 W HA 0.457 5.117 4.660 0.000 0.000 0.335 108 W C 0.466 177.054 176.519 0.114 0.000 1.310 108 W CA -0.023 57.376 57.345 0.090 0.000 1.226 108 W CB 0.416 29.952 29.460 0.126 0.000 1.155 108 W HN 0.433 nan 8.180 nan 0.000 0.565 109 G N 3.139 111.648 108.800 -0.484 0.000 2.544 109 G HA2 0.665 4.625 3.960 0.000 0.000 0.313 109 G HA3 0.665 4.625 3.960 0.000 0.000 0.313 109 G C -0.785 173.346 174.900 -1.281 0.000 1.316 109 G CA -0.093 44.643 45.100 -0.606 0.000 0.944 109 G HN 0.962 nan 8.290 nan 0.000 0.489 110 G N 0.099 108.119 108.800 -1.300 0.000 2.561 110 G HA2 0.574 4.534 3.960 0.000 0.000 0.310 110 G HA3 0.574 4.534 3.960 0.000 0.000 0.310 110 G C -1.700 172.925 174.900 -0.459 0.000 1.292 110 G CA -0.731 43.649 45.100 -1.200 0.000 0.811 110 G HN 0.711 nan 8.290 nan 0.000 0.482 111 I N 0.866 121.365 120.570 -0.118 0.000 2.499 111 I HA 0.403 4.573 4.170 0.000 0.000 0.288 111 I C -0.776 175.425 176.117 0.139 0.000 1.048 111 I CA -0.740 60.569 61.300 0.015 0.000 1.062 111 I CB 2.153 40.154 38.000 0.000 0.000 1.238 111 I HN 0.156 nan 8.210 nan 0.000 0.426 112 I N 4.855 125.471 120.570 0.076 0.000 2.339 112 I HA 0.371 4.541 4.170 0.000 0.000 0.290 112 I C 0.665 176.719 176.117 -0.105 0.000 0.994 112 I CA -0.098 61.192 61.300 -0.017 0.000 1.191 112 I CB 1.450 39.390 38.000 -0.101 0.000 1.343 112 I HN 0.619 nan 8.210 nan 0.000 0.458 113 G N 7.201 115.944 108.800 -0.096 0.000 2.377 113 G HA2 0.587 4.547 3.960 0.000 0.000 0.299 113 G HA3 0.587 4.547 3.960 0.000 0.000 0.299 113 G C -0.438 174.136 174.900 -0.544 0.000 1.150 113 G CA -0.379 44.520 45.100 -0.335 0.000 0.847 113 G HN 0.388 nan 8.290 nan 0.000 0.501 114 I N 1.656 121.785 120.570 -0.735 0.000 2.362 114 I HA 0.382 4.552 4.170 0.000 0.000 0.289 114 I C -1.006 174.708 176.117 -0.671 0.000 0.994 114 I CA -1.057 59.931 61.300 -0.519 0.000 1.158 114 I CB 0.897 38.703 38.000 -0.323 0.000 1.315 114 I HN 0.388 nan 8.210 nan 0.000 0.451 115 Y N 4.000 124.253 120.300 -0.078 0.000 2.512 115 Y HA 0.449 4.999 4.550 0.000 0.000 0.348 115 Y C 0.293 176.179 175.900 -0.024 0.000 0.990 115 Y CA -1.218 56.855 58.100 -0.047 0.000 1.033 115 Y CB 1.613 40.047 38.460 -0.042 0.000 1.259 115 Y HN 0.164 nan 8.280 nan 0.000 0.461 116 V N 2.064 122.059 119.914 0.135 0.000 2.599 116 V HA -0.080 4.040 4.120 0.000 0.000 0.300 116 V C -0.126 176.030 176.094 0.104 0.000 1.034 116 V CA 0.409 62.762 62.300 0.088 0.000 1.115 116 V CB 0.358 32.210 31.823 0.048 0.000 0.934 116 V HN 0.687 nan 8.190 nan 0.000 0.485 117 D N 4.270 124.738 120.400 0.114 0.000 2.467 117 D HA 0.516 5.156 4.640 0.000 0.000 0.220 117 D C 0.274 176.611 176.300 0.062 0.000 1.103 117 D CA 0.992 55.047 54.000 0.092 0.000 0.886 117 D CB 0.364 41.236 40.800 0.119 0.000 1.025 117 D HN 1.028 nan 8.370 nan 0.000 0.514 118 G N 3.251 112.069 108.800 0.032 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 -0.301 174.611 174.900 0.020 0.000 1.115 118 G CA -0.454 44.653 45.100 0.011 0.000 0.770 118 G HN 0.739 nan 8.290 nan 0.000 0.601 119 Q N 0.507 120.311 119.800 0.008 0.000 2.263 119 Q HA 0.440 4.780 4.340 0.000 0.000 0.289 119 Q C 0.319 176.324 176.000 0.009 0.000 1.061 119 Q CA 0.952 56.759 55.803 0.006 0.000 0.927 119 Q CB 0.686 29.424 28.738 -0.001 0.000 1.154 119 Q HN 0.658 nan 8.270 nan 0.000 0.378 120 Q N 2.298 122.101 119.800 0.005 0.000 2.506 120 Q HA 0.126 4.467 4.340 0.000 0.000 0.380 120 Q C -0.139 175.849 176.000 -0.020 0.000 0.867 120 Q CA 0.226 56.030 55.803 0.001 0.000 1.093 120 Q CB 0.788 29.532 28.738 0.010 0.000 1.388 120 Q HN 0.978 nan 8.270 nan 0.000 0.400 121 T N -3.644 110.902 114.554 -0.014 0.000 3.163 121 T HA -0.012 4.338 4.350 0.000 0.000 0.260 121 T C 0.830 175.522 174.700 -0.014 0.000 1.156 121 T CA 0.773 62.863 62.100 -0.017 0.000 1.072 121 T CB -0.141 68.720 68.868 -0.010 0.000 0.937 121 T HN 0.254 nan 8.240 nan 0.000 0.528 122 N N 0.414 119.108 118.700 -0.011 0.000 2.230 122 N HA 0.125 4.865 4.740 0.000 0.000 0.202 122 N C -0.467 175.041 175.510 -0.004 0.000 1.119 122 N CA -0.202 52.845 53.050 -0.005 0.000 0.851 122 N CB 0.442 38.929 38.487 0.001 0.000 0.990 122 N HN 0.213 nan 8.380 nan 0.000 0.497 123 T N 3.053 117.592 114.554 -0.024 0.000 2.908 123 T HA 0.047 4.397 4.350 0.000 0.000 0.301 123 T C -2.370 172.339 174.700 0.014 0.000 1.019 123 T CA -0.611 61.468 62.100 -0.035 0.000 1.152 123 T CB 0.593 69.368 68.868 -0.156 0.000 0.966 123 T HN 0.019 nan 8.240 nan 0.000 0.540 124 P HA 0.225 nan 4.420 nan 0.000 0.268 124 P C -2.475 174.925 177.300 0.165 0.000 1.205 124 P CA -1.511 61.651 63.100 0.104 0.000 0.771 124 P CB -0.357 31.406 31.700 0.104 0.000 0.858 125 P HA 0.309 nan 4.420 nan 0.000 0.266 125 P C 0.295 177.684 177.300 0.149 0.000 1.195 125 P CA 0.810 63.984 63.100 0.123 0.000 0.768 125 P CB 0.345 32.083 31.700 0.063 0.000 0.838 126 G N 1.784 110.701 108.800 0.195 0.000 2.324 126 G HA2 0.129 4.089 3.960 0.000 0.000 0.293 126 G HA3 0.129 4.089 3.960 0.000 0.000 0.293 126 G C -1.857 173.088 174.900 0.076 0.000 1.297 126 G CA -0.720 44.411 45.100 0.051 0.000 0.853 126 G HN 0.391 nan 8.290 nan 0.000 0.535 127 N N 0.085 118.715 118.700 -0.116 0.000 2.408 127 N HA 0.557 5.297 4.740 0.000 0.000 0.280 127 N C -1.495 173.891 175.510 -0.206 0.000 1.002 127 N CA -0.054 52.972 53.050 -0.039 0.000 0.907 127 N CB 1.691 40.154 38.487 -0.040 0.000 1.161 127 N HN 0.419 nan 8.380 nan 0.000 0.488 128 Y N 0.115 120.412 120.300 -0.005 0.000 2.468 128 Y HA 0.448 4.998 4.550 0.000 0.000 0.342 128 Y C 0.444 176.344 175.900 -0.001 0.000 1.021 128 Y CA -0.484 57.615 58.100 -0.000 0.000 1.079 128 Y CB 2.240 40.698 38.460 -0.003 0.000 1.226 128 Y HN 0.257 nan 8.280 nan 0.000 0.460 129 T N 3.611 118.243 114.554 0.130 0.000 2.916 129 T HA 0.527 4.877 4.350 0.000 0.000 0.305 129 T C -1.937 172.802 174.700 0.065 0.000 1.119 129 T CA -0.638 61.505 62.100 0.071 0.000 1.008 129 T CB 1.773 70.660 68.868 0.031 0.000 1.129 129 T HN 0.399 nan 8.240 nan 0.000 0.480 130 L N 2.272 123.511 121.223 0.027 0.000 2.406 130 L HA 0.727 5.067 4.340 0.000 0.000 0.272 130 L C -0.885 175.974 176.870 -0.019 0.000 0.980 130 L CA 0.031 54.871 54.840 -0.000 0.000 0.831 130 L CB 1.898 43.939 42.059 -0.031 0.000 1.253 130 L HN 0.675 nan 8.230 nan 0.000 0.406 131 T N 6.373 120.919 114.554 -0.013 0.000 2.786 131 T HA 0.649 4.999 4.350 0.000 0.000 0.283 131 T C -0.496 174.192 174.700 -0.021 0.000 0.992 131 T CA -0.254 61.839 62.100 -0.011 0.000 0.954 131 T CB 0.893 69.764 68.868 0.006 0.000 0.934 131 T HN 0.457 nan 8.240 nan 0.000 0.440 132 L N 2.900 124.109 121.223 -0.023 0.000 2.362 132 L HA 0.573 4.913 4.340 0.000 0.000 0.275 132 L C 0.102 176.989 176.870 0.029 0.000 0.998 132 L CA -0.771 54.053 54.840 -0.025 0.000 0.820 132 L CB 2.084 44.109 42.059 -0.057 0.000 1.270 132 L HN 0.560 nan 8.230 nan 0.000 0.415 133 T N 1.284 115.869 114.554 0.051 0.000 2.823 133 T HA 0.468 4.818 4.350 0.000 0.000 0.279 133 T C 0.305 175.164 174.700 0.265 0.000 0.998 133 T CA -0.545 61.640 62.100 0.141 0.000 0.994 133 T CB 1.747 70.714 68.868 0.164 0.000 0.960 133 T HN 0.704 nan 8.240 nan 0.000 0.448 134 G N 0.866 109.827 108.800 0.268 0.000 2.432 134 G HA2 0.594 4.554 3.960 0.000 0.000 0.257 134 G HA3 0.594 4.554 3.960 0.000 0.000 0.257 134 G C 0.154 175.273 174.900 0.365 0.000 1.238 134 G CA -0.013 45.281 45.100 0.323 0.000 0.838 134 G HN 1.009 nan 8.290 nan 0.000 0.547 135 G N 0.046 109.071 108.800 0.375 0.000 2.435 135 G HA2 0.627 4.587 3.960 0.000 0.000 0.296 135 G HA3 0.627 4.587 3.960 0.000 0.000 0.296 135 G C -1.587 173.389 174.900 0.127 0.000 1.240 135 G CA -0.301 44.777 45.100 -0.037 0.000 0.872 135 G HN 1.330 nan 8.290 nan 0.000 0.480 136 Y N -2.088 118.103 120.300 -0.182 0.000 2.553 136 Y HA 0.785 5.335 4.550 0.000 0.000 0.347 136 Y C -0.974 174.951 175.900 0.042 0.000 1.019 136 Y CA -2.069 56.041 58.100 0.015 0.000 1.032 136 Y CB 1.873 40.319 38.460 -0.024 0.000 1.284 136 Y HN 0.726 nan 8.280 nan 0.000 0.466 137 W N 3.375 124.742 121.300 0.112 0.000 2.469 137 W HA 0.807 5.467 4.660 0.000 0.000 0.320 137 W C -1.664 174.829 176.519 -0.043 0.000 1.086 137 W CA -0.919 56.378 57.345 -0.079 0.000 1.211 137 W CB 1.920 31.143 29.460 -0.396 0.000 1.298 137 W HN 0.960 nan 8.180 nan 0.000 0.525 138 A N 5.218 127.669 122.820 -0.615 0.000 2.422 138 A HA 0.560 4.880 4.320 0.000 0.000 0.302 138 A C -1.087 176.129 177.584 -0.614 0.000 1.041 138 A CA -0.744 51.057 52.037 -0.394 0.000 0.708 138 A CB 1.838 20.747 19.000 -0.151 0.000 1.257 138 A HN 0.645 nan 8.150 nan 0.000 0.414 139 K N 0.000 120.216 120.400 -0.306 0.000 2.780 139 K HA 0.000 4.320 4.320 0.000 0.000 0.191 139 K CA 0.000 56.166 56.287 -0.202 0.000 0.838 139 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543