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 3c2t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSSLLVKKLV ESATTPMRGS EGAAGYDISS VEDVVVPAMG RIAVSTGISI DATA SEQUENCE RVPDGTYGRI APRSGLAYKY GIDVLAGVID EDYTGEVKVI LYNTTERDYI DATA SEQUENCE IKKGDRIAQL ILEQIVTPGV AVVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 S N 0.866 116.572 115.700 0.009 0.000 2.460 2 S HA -0.138 4.332 4.470 -0.000 0.000 0.241 2 S C 0.889 175.491 174.600 0.003 0.000 1.051 2 S CA 1.198 59.401 58.200 0.006 0.000 1.223 2 S CB -0.568 62.636 63.200 0.007 0.000 1.160 2 S HN 0.965 nan 8.310 nan 0.000 0.424 3 S N 0.147 115.852 115.700 0.009 0.000 3.548 3 S HA -0.143 4.327 4.470 -0.000 0.000 0.698 3 S C -0.764 173.829 174.600 -0.012 0.000 2.212 3 S CA 0.438 58.645 58.200 0.013 0.000 2.310 3 S CB -0.690 62.521 63.200 0.018 0.000 0.322 3 S HN 1.245 nan 8.310 nan 0.000 1.416 4 L N 1.623 122.841 121.223 -0.008 0.000 2.337 4 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 4 L C -0.797 176.065 176.870 -0.013 0.000 1.018 4 L CA -0.397 54.416 54.840 -0.046 0.000 0.876 4 L CB 1.097 43.090 42.059 -0.109 0.000 1.236 4 L HN 0.632 nan 8.230 nan 0.000 0.436 5 L N 6.360 127.575 121.223 -0.013 0.000 2.407 5 L HA 0.334 4.674 4.340 -0.000 0.000 0.282 5 L C -0.670 176.198 176.870 -0.004 0.000 1.110 5 L CA 0.374 55.212 54.840 -0.003 0.000 0.863 5 L CB 0.681 42.737 42.059 -0.005 0.000 1.207 5 L HN 0.379 nan 8.230 nan 0.000 0.454 6 V N 6.132 126.049 119.914 0.005 0.000 2.304 6 V HA 0.252 4.372 4.120 -0.000 0.000 0.269 6 V C 0.387 176.485 176.094 0.007 0.000 1.036 6 V CA -0.697 61.609 62.300 0.009 0.000 0.840 6 V CB 0.761 32.600 31.823 0.025 0.000 1.036 6 V HN 0.660 nan 8.190 nan 0.000 0.466 7 K N 5.548 125.947 120.400 -0.002 0.000 2.206 7 K HA 0.292 4.612 4.320 -0.000 0.000 0.268 7 K C 0.222 176.819 176.600 -0.005 0.000 1.111 7 K CA -0.512 55.770 56.287 -0.007 0.000 0.955 7 K CB 0.192 32.681 32.500 -0.020 0.000 1.406 7 K HN 0.543 nan 8.250 nan 0.000 0.427 8 K N 3.440 123.842 120.400 0.003 0.000 2.550 8 K HA -0.074 4.246 4.320 -0.000 0.000 0.280 8 K C 0.668 177.267 176.600 -0.001 0.000 0.987 8 K CA 0.343 56.633 56.287 0.005 0.000 1.048 8 K CB 0.587 33.092 32.500 0.008 0.000 0.879 8 K HN 0.613 nan 8.250 nan 0.000 0.491 9 L N 2.317 123.540 121.223 0.000 0.000 2.701 9 L HA 0.111 4.451 4.340 -0.000 0.000 0.238 9 L C 0.038 176.907 176.870 -0.000 0.000 1.106 9 L CA -0.272 54.566 54.840 -0.004 0.000 0.898 9 L CB 0.778 42.832 42.059 -0.007 0.000 1.188 9 L HN 0.427 nan 8.230 nan 0.000 0.508 10 V N -4.237 115.679 119.914 0.004 0.000 3.087 10 V HA 0.312 4.431 4.120 -0.000 0.000 0.306 10 V C 0.608 176.706 176.094 0.006 0.000 1.187 10 V CA -0.847 61.456 62.300 0.005 0.000 0.999 10 V CB 1.881 33.708 31.823 0.007 0.000 1.049 10 V HN 0.221 nan 8.190 nan 0.000 0.431 11 E N 2.669 122.872 120.200 0.005 0.000 2.086 11 E HA -0.241 4.108 4.350 -0.000 0.000 0.200 11 E C 1.861 178.465 176.600 0.007 0.000 1.012 11 E CA 2.472 58.875 56.400 0.005 0.000 0.812 11 E CB -0.945 28.757 29.700 0.003 0.000 0.743 11 E HN 1.108 nan 8.360 nan 0.000 0.453 12 S N 1.839 117.543 115.700 0.007 0.000 2.351 12 S HA -0.115 4.355 4.470 -0.000 0.000 0.220 12 S C 1.451 176.058 174.600 0.012 0.000 1.035 12 S CA 0.390 58.595 58.200 0.008 0.000 1.031 12 S CB -1.187 62.017 63.200 0.008 0.000 0.928 12 S HN 0.663 nan 8.310 nan 0.000 0.433 13 A N 2.610 125.439 122.820 0.014 0.000 2.602 13 A HA 0.205 4.525 4.320 -0.000 0.000 0.256 13 A C 0.695 178.291 177.584 0.020 0.000 0.956 13 A CA 0.750 52.798 52.037 0.019 0.000 0.878 13 A CB -0.707 18.304 19.000 0.018 0.000 0.834 13 A HN 0.554 nan 8.150 nan 0.000 0.473 14 T N 1.702 116.271 114.554 0.025 0.000 2.824 14 T HA 0.520 4.869 4.350 -0.000 0.000 0.277 14 T C 0.671 175.391 174.700 0.034 0.000 0.975 14 T CA 0.457 62.573 62.100 0.027 0.000 0.966 14 T CB 1.186 70.071 68.868 0.029 0.000 1.054 14 T HN 0.905 nan 8.240 nan 0.000 0.533 15 T N 2.226 116.802 114.554 0.036 0.000 2.772 15 T HA 0.392 4.741 4.350 -0.000 0.000 0.288 15 T C -2.621 172.120 174.700 0.068 0.000 0.994 15 T CA -2.059 60.069 62.100 0.047 0.000 0.951 15 T CB 0.097 68.989 68.868 0.040 0.000 0.933 15 T HN 0.176 nan 8.240 nan 0.000 0.447 16 P HA -0.002 nan 4.420 nan 0.000 0.245 16 P C -0.659 176.752 177.300 0.186 0.000 1.123 16 P CA 0.538 63.734 63.100 0.160 0.000 0.853 16 P CB -0.116 31.691 31.700 0.178 0.000 0.786 17 M N 3.591 123.239 119.600 0.080 0.000 2.602 17 M HA 0.418 4.898 4.480 -0.000 0.000 0.312 17 M C -0.605 175.609 176.300 -0.143 0.000 1.181 17 M CA -0.962 54.315 55.300 -0.039 0.000 0.910 17 M CB 2.156 34.743 32.600 -0.022 0.000 1.723 17 M HN 0.013 nan 8.290 nan 0.000 0.459 18 R N 1.966 122.288 120.500 -0.296 0.000 2.230 18 R HA 0.270 4.610 4.340 -0.000 0.000 0.337 18 R C 1.119 177.332 176.300 -0.146 0.000 1.063 18 R CA -0.091 55.838 56.100 -0.285 0.000 0.935 18 R CB 0.506 30.542 30.300 -0.439 0.000 1.121 18 R HN 1.008 nan 8.270 nan 0.000 0.486 19 G N 0.882 109.632 108.800 -0.084 0.000 2.687 19 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 19 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 19 G C 0.329 175.200 174.900 -0.048 0.000 1.146 19 G CA 0.586 45.656 45.100 -0.050 0.000 0.787 19 G HN 0.481 nan 8.290 nan 0.000 0.532 20 S N -2.060 113.601 115.700 -0.066 0.000 2.579 20 S HA 0.404 4.874 4.470 -0.000 0.000 0.272 20 S C 0.581 175.142 174.600 -0.064 0.000 1.141 20 S CA -0.449 57.720 58.200 -0.052 0.000 0.843 20 S CB 1.797 64.973 63.200 -0.040 0.000 1.122 20 S HN 0.030 nan 8.310 nan 0.000 0.468 21 E N 2.318 122.490 120.200 -0.047 0.000 2.047 21 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 21 E C 1.614 178.187 176.600 -0.044 0.000 0.987 21 E CA 1.980 58.353 56.400 -0.045 0.000 0.799 21 E CB -0.576 29.106 29.700 -0.031 0.000 0.752 21 E HN 0.729 nan 8.360 nan 0.000 0.449 22 G N -0.522 108.257 108.800 -0.035 0.000 3.284 22 G HA2 0.363 4.323 3.960 -0.000 0.000 0.236 22 G HA3 0.363 4.323 3.960 -0.000 0.000 0.236 22 G C 0.393 175.276 174.900 -0.028 0.000 1.158 22 G CA 0.218 45.302 45.100 -0.027 0.000 0.774 22 G HN 0.438 nan 8.290 nan 0.000 0.545 23 A N -0.251 122.543 122.820 -0.044 0.000 2.609 23 A HA 0.438 4.758 4.320 -0.000 0.000 0.235 23 A C 1.618 179.190 177.584 -0.021 0.000 1.092 23 A CA 0.939 52.950 52.037 -0.043 0.000 0.780 23 A CB 0.390 19.341 19.000 -0.082 0.000 1.031 23 A HN 1.015 nan 8.150 nan 0.000 0.515 24 A N 0.453 123.276 122.820 0.005 0.000 2.358 24 A HA 0.572 4.891 4.320 -0.000 0.000 0.223 24 A C 0.943 178.582 177.584 0.092 0.000 1.218 24 A CA 0.954 53.013 52.037 0.037 0.000 0.942 24 A CB -0.006 19.008 19.000 0.023 0.000 1.005 24 A HN 1.998 nan 8.150 nan 0.000 0.514 25 G N -1.256 107.600 108.800 0.094 0.000 2.696 25 G HA2 0.510 4.469 3.960 -0.000 0.000 0.295 25 G HA3 0.510 4.469 3.960 -0.000 0.000 0.295 25 G C -1.529 173.500 174.900 0.214 0.000 1.398 25 G CA -0.507 44.718 45.100 0.209 0.000 0.920 25 G HN 0.030 nan 8.290 nan 0.000 0.492 26 Y N 1.038 121.331 120.300 -0.012 0.000 2.365 26 Y HA 0.297 4.847 4.550 -0.000 0.000 0.340 26 Y C 0.385 176.287 175.900 0.002 0.000 1.016 26 Y CA -1.333 56.764 58.100 -0.004 0.000 1.196 26 Y CB 0.703 39.161 38.460 -0.005 0.000 1.167 26 Y HN 0.355 nan 8.280 nan 0.000 0.509 27 D N 3.502 123.969 120.400 0.110 0.000 2.455 27 D HA 0.226 4.866 4.640 -0.000 0.000 0.241 27 D C -0.248 176.106 176.300 0.089 0.000 1.138 27 D CA 0.349 54.396 54.000 0.079 0.000 0.877 27 D CB 0.458 41.285 40.800 0.046 0.000 1.187 27 D HN 0.478 nan 8.370 nan 0.000 0.451 28 I N -1.186 119.429 120.570 0.074 0.000 2.439 28 I HA 0.467 4.637 4.170 -0.000 0.000 0.285 28 I C -0.611 175.540 176.117 0.056 0.000 1.021 28 I CA -0.348 60.992 61.300 0.066 0.000 1.091 28 I CB 1.835 39.872 38.000 0.062 0.000 1.242 28 I HN 0.012 nan 8.210 nan 0.000 0.439 29 S N 3.737 119.467 115.700 0.050 0.000 2.646 29 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 29 S C 0.025 174.650 174.600 0.042 0.000 1.222 29 S CA -0.669 57.558 58.200 0.045 0.000 1.014 29 S CB 1.403 64.625 63.200 0.038 0.000 0.991 29 S HN 0.839 nan 8.310 nan 0.000 0.533 30 S N 0.444 116.168 115.700 0.040 0.000 2.565 30 S HA 0.239 4.708 4.470 -0.000 0.000 0.276 30 S C 0.595 175.211 174.600 0.026 0.000 1.326 30 S CA -0.686 57.535 58.200 0.035 0.000 1.045 30 S CB 0.417 63.638 63.200 0.035 0.000 0.918 30 S HN 0.444 nan 8.310 nan 0.000 0.505 31 V N 4.176 124.105 119.914 0.025 0.000 3.644 31 V HA 0.190 4.310 4.120 -0.000 0.000 0.267 31 V C 0.939 177.041 176.094 0.013 0.000 1.277 31 V CA 0.713 63.024 62.300 0.019 0.000 1.096 31 V CB -0.745 31.090 31.823 0.021 0.000 0.828 31 V HN 0.924 nan 8.190 nan 0.000 0.446 32 E N -0.909 119.298 120.200 0.013 0.000 2.493 32 E HA 0.390 4.740 4.350 -0.000 0.000 0.243 32 E C -1.284 175.316 176.600 -0.001 0.000 0.875 32 E CA -0.963 55.441 56.400 0.006 0.000 0.872 32 E CB 1.332 31.038 29.700 0.010 0.000 1.476 32 E HN 0.032 nan 8.360 nan 0.000 0.394 33 D N 0.831 121.226 120.400 -0.007 0.000 2.471 33 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 33 D C -0.720 175.570 176.300 -0.018 0.000 1.116 33 D CA -0.205 53.782 54.000 -0.020 0.000 0.853 33 D CB 1.981 42.766 40.800 -0.026 0.000 1.123 33 D HN 0.421 nan 8.370 nan 0.000 0.540 34 V N -0.604 119.298 119.914 -0.020 0.000 3.181 34 V HA 0.668 4.787 4.120 -0.000 0.000 0.308 34 V C -0.794 175.287 176.094 -0.021 0.000 1.214 34 V CA -0.950 61.344 62.300 -0.011 0.000 1.053 34 V CB 2.245 34.075 31.823 0.012 0.000 1.069 34 V HN 0.178 nan 8.190 nan 0.000 0.441 35 V N 1.735 121.644 119.914 -0.008 0.000 2.483 35 V HA 0.640 4.760 4.120 -0.000 0.000 0.297 35 V C -0.429 175.683 176.094 0.031 0.000 1.027 35 V CA -0.403 61.893 62.300 -0.006 0.000 0.855 35 V CB 1.798 33.605 31.823 -0.026 0.000 0.995 35 V HN 1.386 nan 8.190 nan 0.000 0.424 36 V N 10.429 130.387 119.914 0.074 0.000 2.339 36 V HA 0.557 4.677 4.120 -0.000 0.000 0.261 36 V C -1.962 174.154 176.094 0.035 0.000 1.058 36 V CA -1.934 60.404 62.300 0.063 0.000 0.897 36 V CB 1.231 33.102 31.823 0.080 0.000 1.052 36 V HN 0.895 nan 8.190 nan 0.000 0.480 37 P HA 0.007 nan 4.420 nan 0.000 0.264 37 P C 0.035 177.316 177.300 -0.032 0.000 1.179 37 P CA 0.329 63.428 63.100 -0.001 0.000 0.763 37 P CB 0.576 32.281 31.700 0.008 0.000 0.806 38 A N 5.512 128.317 122.820 -0.025 0.000 2.566 38 A HA 0.101 4.421 4.320 -0.000 0.000 0.245 38 A C 1.290 178.836 177.584 -0.063 0.000 1.056 38 A CA 0.213 52.223 52.037 -0.045 0.000 0.757 38 A CB -0.793 18.195 19.000 -0.020 0.000 0.979 38 A HN 0.670 nan 8.150 nan 0.000 0.508 39 M N -0.201 119.320 119.600 -0.132 0.000 2.682 39 M HA -0.182 4.298 4.480 -0.000 0.000 0.196 39 M C 0.519 176.787 176.300 -0.052 0.000 0.542 39 M CA 1.411 56.639 55.300 -0.122 0.000 0.593 39 M CB -2.511 30.087 32.600 -0.003 0.000 2.183 39 M HN 1.202 nan 8.290 nan 0.000 0.663 40 G N 0.017 108.741 108.800 -0.126 0.000 3.015 40 G HA2 0.884 4.844 3.960 -0.000 0.000 0.281 40 G HA3 0.884 4.844 3.960 -0.000 0.000 0.281 40 G C -0.294 174.642 174.900 0.060 0.000 1.386 40 G CA -0.580 44.540 45.100 0.034 0.000 0.959 40 G HN 0.480 nan 8.290 nan 0.000 0.522 41 R N -1.940 118.656 120.500 0.159 0.000 2.930 41 R HA 0.889 5.229 4.340 -0.000 0.000 0.257 41 R C -1.685 174.671 176.300 0.093 0.000 1.107 41 R CA -0.814 55.387 56.100 0.168 0.000 0.999 41 R CB 2.080 32.519 30.300 0.230 0.000 1.209 41 R HN 0.697 nan 8.270 nan 0.000 0.486 42 I N -0.930 119.689 120.570 0.082 0.000 2.793 42 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 42 I C -1.831 174.319 176.117 0.056 0.000 1.610 42 I CA -0.519 60.816 61.300 0.059 0.000 0.986 42 I CB 2.363 40.394 38.000 0.050 0.000 1.402 42 I HN 0.939 nan 8.210 nan 0.000 0.500 43 A N 6.428 129.275 122.820 0.046 0.000 2.341 43 A HA 0.692 5.012 4.320 -0.000 0.000 0.326 43 A C -0.743 176.867 177.584 0.043 0.000 1.402 43 A CA -0.487 51.576 52.037 0.043 0.000 0.957 43 A CB -0.018 19.005 19.000 0.038 0.000 1.151 43 A HN 0.573 nan 8.150 nan 0.000 0.533 44 V N 2.181 122.123 119.914 0.046 0.000 2.775 44 V HA 0.231 4.351 4.120 -0.000 0.000 0.299 44 V C 0.793 176.913 176.094 0.044 0.000 1.062 44 V CA -0.190 62.136 62.300 0.044 0.000 1.063 44 V CB 1.448 33.300 31.823 0.050 0.000 0.994 44 V HN 0.807 nan 8.190 nan 0.000 0.483 45 S N 1.933 117.657 115.700 0.040 0.000 2.475 45 S HA 0.267 4.737 4.470 -0.000 0.000 0.281 45 S C 1.090 175.715 174.600 0.041 0.000 1.198 45 S CA -0.059 58.166 58.200 0.041 0.000 1.063 45 S CB 1.318 64.538 63.200 0.034 0.000 0.972 45 S HN 1.015 nan 8.310 nan 0.000 0.486 46 T N -0.738 113.845 114.554 0.047 0.000 3.060 46 T HA 0.259 4.609 4.350 -0.000 0.000 0.249 46 T C 1.456 176.179 174.700 0.038 0.000 1.079 46 T CA 0.368 62.496 62.100 0.045 0.000 1.013 46 T CB -0.325 68.575 68.868 0.054 0.000 0.975 46 T HN 1.050 nan 8.240 nan 0.000 0.518 47 G N 2.228 111.049 108.800 0.035 0.000 2.296 47 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.282 47 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.282 47 G C 0.073 174.985 174.900 0.021 0.000 1.014 47 G CA 0.908 46.023 45.100 0.025 0.000 0.812 47 G HN 1.250 nan 8.290 nan 0.000 0.508 48 I N -4.233 116.353 120.570 0.027 0.000 3.006 48 I HA 0.891 5.061 4.170 -0.000 0.000 0.306 48 I C -0.650 175.479 176.117 0.020 0.000 1.250 48 I CA -1.057 60.255 61.300 0.020 0.000 0.996 48 I CB 2.175 40.192 38.000 0.027 0.000 1.261 48 I HN 0.147 nan 8.210 nan 0.000 0.442 49 S N 4.086 119.785 115.700 -0.002 0.000 2.570 49 S HA 0.857 5.327 4.470 -0.000 0.000 0.286 49 S C -0.835 173.761 174.600 -0.007 0.000 1.099 49 S CA -0.640 57.547 58.200 -0.021 0.000 0.913 49 S CB 1.674 64.811 63.200 -0.106 0.000 1.085 49 S HN 0.818 nan 8.310 nan 0.000 0.480 50 I N 0.538 121.118 120.570 0.016 0.000 3.174 50 I HA 0.776 4.946 4.170 -0.000 0.000 0.313 50 I C -1.558 174.570 176.117 0.019 0.000 1.155 50 I CA -1.254 60.053 61.300 0.012 0.000 0.977 50 I CB 1.882 39.885 38.000 0.005 0.000 1.248 50 I HN 0.626 nan 8.210 nan 0.000 0.453 51 R N 1.891 122.393 120.500 0.003 0.000 2.435 51 R HA 0.627 4.967 4.340 -0.000 0.000 0.308 51 R C -1.202 175.095 176.300 -0.006 0.000 0.975 51 R CA -0.577 55.529 56.100 0.009 0.000 0.867 51 R CB 1.436 31.736 30.300 0.000 0.000 1.171 51 R HN 0.574 nan 8.270 nan 0.000 0.470 52 V N 6.352 126.269 119.914 0.003 0.000 2.614 52 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 52 V C -1.794 174.292 176.094 -0.014 0.000 1.049 52 V CA -1.647 60.640 62.300 -0.022 0.000 1.038 52 V CB 1.135 32.955 31.823 -0.005 0.000 0.980 52 V HN 0.662 nan 8.190 nan 0.000 0.481 53 P HA -0.055 nan 4.420 nan 0.000 0.266 53 P C -0.277 177.025 177.300 0.003 0.000 1.180 53 P CA 0.193 63.285 63.100 -0.014 0.000 0.765 53 P CB 0.310 31.997 31.700 -0.023 0.000 0.806 54 D N 1.335 121.740 120.400 0.009 0.000 2.364 54 D HA 0.238 4.878 4.640 -0.000 0.000 0.236 54 D C 1.130 177.443 176.300 0.021 0.000 1.221 54 D CA 1.343 55.353 54.000 0.016 0.000 0.891 54 D CB -0.094 40.714 40.800 0.014 0.000 1.190 54 D HN 0.626 nan 8.370 nan 0.000 0.449 55 G N 0.860 109.677 108.800 0.028 0.000 2.321 55 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.287 55 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.287 55 G C 0.272 175.200 174.900 0.047 0.000 1.018 55 G CA 0.774 45.894 45.100 0.033 0.000 0.855 55 G HN 0.712 nan 8.290 nan 0.000 0.507 56 T N -1.180 113.411 114.554 0.061 0.000 3.047 56 T HA 0.525 4.875 4.350 -0.000 0.000 0.340 56 T C -0.702 174.071 174.700 0.122 0.000 1.421 56 T CA -0.074 62.075 62.100 0.080 0.000 1.090 56 T CB 1.061 69.940 68.868 0.017 0.000 1.292 56 T HN 1.231 nan 8.240 nan 0.000 0.480 57 Y N 1.184 121.473 120.300 -0.018 0.000 2.568 57 Y HA 0.858 5.408 4.550 -0.000 0.000 0.327 57 Y C 0.128 176.009 175.900 -0.031 0.000 1.163 57 Y CA -1.352 56.735 58.100 -0.022 0.000 1.219 57 Y CB 1.110 39.557 38.460 -0.021 0.000 1.308 57 Y HN 0.708 nan 8.280 nan 0.000 0.503 58 G N 2.798 111.545 108.800 -0.089 0.000 2.547 58 G HA2 0.346 4.305 3.960 -0.000 0.000 0.327 58 G HA3 0.346 4.305 3.960 -0.000 0.000 0.327 58 G C -1.116 173.667 174.900 -0.195 0.000 1.118 58 G CA -1.033 43.933 45.100 -0.223 0.000 1.022 58 G HN 0.788 nan 8.290 nan 0.000 0.464 59 R N 3.705 123.940 120.500 -0.442 0.000 2.221 59 R HA 0.319 4.659 4.340 -0.000 0.000 0.327 59 R C 0.238 176.492 176.300 -0.077 0.000 1.033 59 R CA -0.696 55.309 56.100 -0.157 0.000 0.887 59 R CB 0.653 30.824 30.300 -0.215 0.000 1.057 59 R HN 0.594 nan 8.270 nan 0.000 0.455 60 I N 2.468 123.035 120.570 -0.006 0.000 2.322 60 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 60 I C -0.378 175.748 176.117 0.015 0.000 1.060 60 I CA -0.306 60.995 61.300 0.002 0.000 1.309 60 I CB 1.290 39.299 38.000 0.016 0.000 1.415 60 I HN 0.585 nan 8.210 nan 0.000 0.492 61 A N 8.385 131.212 122.820 0.012 0.000 2.269 61 A HA 0.861 5.180 4.320 -0.000 0.000 0.319 61 A C -2.572 175.029 177.584 0.028 0.000 1.110 61 A CA -1.762 50.287 52.037 0.020 0.000 0.847 61 A CB 0.509 19.517 19.000 0.014 0.000 1.161 61 A HN 0.698 nan 8.150 nan 0.000 0.497 62 P HA 0.282 nan 4.420 nan 0.000 0.284 62 P C -0.873 176.447 177.300 0.033 0.000 1.253 62 P CA -0.284 62.836 63.100 0.032 0.000 0.800 62 P CB 0.820 32.539 31.700 0.032 0.000 0.961 63 R N 1.432 121.955 120.500 0.038 0.000 2.539 63 R HA 0.206 4.546 4.340 -0.000 0.000 0.275 63 R C 1.571 177.899 176.300 0.047 0.000 1.077 63 R CA -0.358 55.769 56.100 0.044 0.000 1.097 63 R CB 0.081 30.415 30.300 0.056 0.000 1.018 63 R HN 0.475 nan 8.270 nan 0.000 0.483 64 S N 1.665 117.392 115.700 0.045 0.000 2.344 64 S HA -0.141 4.329 4.470 -0.000 0.000 0.217 64 S C 2.046 176.700 174.600 0.089 0.000 1.033 64 S CA 1.330 59.559 58.200 0.049 0.000 1.017 64 S CB -0.566 62.644 63.200 0.018 0.000 0.941 64 S HN 0.909 nan 8.310 nan 0.000 0.430 65 G N 2.783 111.639 108.800 0.093 0.000 2.631 65 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 65 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 65 G C 1.326 176.292 174.900 0.110 0.000 1.214 65 G CA 1.317 46.493 45.100 0.126 0.000 0.785 65 G HN 0.414 nan 8.290 nan 0.000 0.596 66 L N 0.616 121.917 121.223 0.130 0.000 2.051 66 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 66 L C 3.447 180.336 176.870 0.032 0.000 1.076 66 L CA 1.535 56.454 54.840 0.132 0.000 0.758 66 L CB -0.758 41.326 42.059 0.042 0.000 0.890 66 L HN 0.385 nan 8.230 nan 0.000 0.433 67 A N -0.795 122.046 122.820 0.035 0.000 1.873 67 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 67 A C 2.200 179.804 177.584 0.033 0.000 1.186 67 A CA 1.492 53.545 52.037 0.026 0.000 0.616 67 A CB -0.876 18.154 19.000 0.050 0.000 0.823 67 A HN 0.480 nan 8.150 nan 0.000 0.442 68 Y N 0.575 120.836 120.300 -0.065 0.000 2.133 68 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 68 Y C 2.321 178.129 175.900 -0.153 0.000 1.134 68 Y CA 2.241 60.289 58.100 -0.087 0.000 1.133 68 Y CB -0.099 38.317 38.460 -0.073 0.000 0.987 68 Y HN 0.248 nan 8.280 nan 0.000 0.502 69 K N -0.643 119.481 120.400 -0.460 0.000 1.980 69 K HA -0.117 4.202 4.320 -0.000 0.000 0.208 69 K C 1.414 177.579 176.600 -0.725 0.000 1.043 69 K CA 1.910 57.721 56.287 -0.794 0.000 0.938 69 K CB -0.478 31.409 32.500 -1.022 0.000 0.724 69 K HN 0.342 nan 8.250 nan 0.000 0.438 70 Y N 0.157 120.379 120.300 -0.129 0.000 2.466 70 Y HA 0.247 4.796 4.550 -0.001 0.000 0.272 70 Y C 0.907 176.706 175.900 -0.169 0.000 1.169 70 Y CA -0.011 58.014 58.100 -0.125 0.000 1.285 70 Y CB 0.338 38.715 38.460 -0.140 0.000 1.078 70 Y HN 0.257 nan 8.280 nan 0.000 0.523 71 G N 1.732 110.482 108.800 -0.083 0.000 2.314 71 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 71 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 71 G C -0.259 174.590 174.900 -0.086 0.000 1.059 71 G CA -0.008 45.049 45.100 -0.073 0.000 0.982 71 G HN 0.396 nan 8.290 nan 0.000 0.505 72 I N -0.295 120.217 120.570 -0.097 0.000 2.525 72 I HA 0.581 4.751 4.170 -0.000 0.000 0.301 72 I C -0.006 176.093 176.117 -0.029 0.000 0.992 72 I CA -0.771 60.458 61.300 -0.119 0.000 1.162 72 I CB 1.880 39.735 38.000 -0.241 0.000 1.332 72 I HN 0.150 nan 8.210 nan 0.000 0.458 73 D N 2.951 123.362 120.400 0.018 0.000 2.566 73 D HA 0.552 5.192 4.640 -0.000 0.000 0.254 73 D C -1.456 174.893 176.300 0.082 0.000 1.090 73 D CA -0.293 53.752 54.000 0.074 0.000 1.034 73 D CB 2.639 43.528 40.800 0.147 0.000 1.434 73 D HN 0.067 nan 8.370 nan 0.000 0.509 74 V N 2.223 122.180 119.914 0.071 0.000 2.409 74 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 74 V C -0.010 176.115 176.094 0.050 0.000 1.020 74 V CA -0.682 61.653 62.300 0.059 0.000 0.848 74 V CB 1.222 33.071 31.823 0.042 0.000 0.990 74 V HN 0.416 nan 8.190 nan 0.000 0.430 75 L N 4.238 125.491 121.223 0.049 0.000 2.379 75 L HA 0.718 5.058 4.340 -0.000 0.000 0.269 75 L C 1.201 178.076 176.870 0.008 0.000 1.084 75 L CA 0.420 55.270 54.840 0.016 0.000 0.802 75 L CB 1.184 43.248 42.059 0.008 0.000 1.175 75 L HN 0.920 nan 8.230 nan 0.000 0.448 76 A N 2.324 125.140 122.820 -0.007 0.000 5.391 76 A HA -0.165 4.155 4.320 -0.000 0.000 0.315 76 A C 1.244 178.834 177.584 0.009 0.000 1.874 76 A CA 1.641 53.672 52.037 -0.010 0.000 0.714 76 A CB -2.008 16.981 19.000 -0.019 0.000 1.335 76 A HN 1.903 nan 8.150 nan 0.000 0.382 77 G N -4.013 104.790 108.800 0.006 0.000 2.179 77 G HA2 0.141 4.100 3.960 -0.000 0.000 0.220 77 G HA3 0.141 4.100 3.960 -0.000 0.000 0.220 77 G C 0.356 175.295 174.900 0.064 0.000 0.990 77 G CA 0.686 45.802 45.100 0.027 0.000 0.646 77 G HN 1.972 nan 8.290 nan 0.000 0.517 78 V N 2.439 122.384 119.914 0.052 0.000 2.389 78 V HA 0.458 4.578 4.120 -0.000 0.000 0.264 78 V C 0.709 176.825 176.094 0.037 0.000 1.049 78 V CA -0.104 62.263 62.300 0.112 0.000 0.932 78 V CB 1.143 32.952 31.823 -0.023 0.000 1.011 78 V HN 0.307 nan 8.190 nan 0.000 0.475 79 I N 4.751 125.389 120.570 0.113 0.000 2.330 79 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 79 I C -0.047 176.122 176.117 0.088 0.000 1.025 79 I CA -0.531 60.770 61.300 0.001 0.000 1.197 79 I CB 1.300 39.307 38.000 0.012 0.000 1.358 79 I HN 0.603 nan 8.210 nan 0.000 0.467 80 D N 4.534 124.948 120.400 0.022 0.000 2.362 80 D HA -0.020 4.620 4.640 -0.000 0.000 0.242 80 D C 1.150 177.519 176.300 0.116 0.000 1.132 80 D CA -0.241 53.800 54.000 0.069 0.000 0.907 80 D CB 1.214 42.029 40.800 0.026 0.000 1.195 80 D HN 0.558 nan 8.370 nan 0.000 0.429 81 E N 0.887 121.145 120.200 0.098 0.000 2.070 81 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 81 E C 0.429 177.082 176.600 0.088 0.000 1.004 81 E CA 1.205 57.655 56.400 0.083 0.000 0.805 81 E CB 0.082 29.819 29.700 0.061 0.000 0.744 81 E HN 0.594 nan 8.360 nan 0.000 0.451 82 D N -0.254 120.199 120.400 0.089 0.000 2.870 82 D HA -0.079 4.561 4.640 -0.000 0.000 0.241 82 D C -0.777 175.612 176.300 0.149 0.000 1.234 82 D CA -0.218 53.834 54.000 0.086 0.000 0.844 82 D CB -0.729 40.108 40.800 0.061 0.000 1.051 82 D HN 0.137 nan 8.370 nan 0.000 0.469 83 Y N 0.573 120.879 120.300 0.009 0.000 2.341 83 Y HA 0.396 4.946 4.550 -0.000 0.000 0.337 83 Y C 0.719 176.622 175.900 0.006 0.000 1.014 83 Y CA -0.876 57.230 58.100 0.009 0.000 1.111 83 Y CB 1.911 40.379 38.460 0.014 0.000 1.194 83 Y HN -0.043 nan 8.280 nan 0.000 0.462 84 T N 2.289 116.537 114.554 -0.510 0.000 3.003 84 T HA 0.302 4.652 4.350 -0.000 0.000 0.261 84 T C 0.790 175.109 174.700 -0.635 0.000 1.003 84 T CA 0.258 62.094 62.100 -0.440 0.000 0.917 84 T CB 0.200 68.944 68.868 -0.207 0.000 1.084 84 T HN 0.759 nan 8.240 nan 0.000 0.522 85 G N 0.958 108.997 108.800 -1.268 0.000 2.588 85 G HA2 0.454 4.414 3.960 -0.000 0.000 0.281 85 G HA3 0.454 4.414 3.960 -0.000 0.000 0.281 85 G C -0.624 173.964 174.900 -0.519 0.000 1.236 85 G CA -0.601 44.050 45.100 -0.749 0.000 0.969 85 G HN 0.359 nan 8.290 nan 0.000 0.504 86 E N -0.958 119.192 120.200 -0.084 0.000 2.373 86 E HA 0.231 4.581 4.350 -0.000 0.000 0.267 86 E C -0.293 176.452 176.600 0.242 0.000 1.032 86 E CA -0.493 55.936 56.400 0.049 0.000 0.889 86 E CB 0.935 30.663 29.700 0.048 0.000 0.984 86 E HN 0.059 nan 8.360 nan 0.000 0.425 87 V N 5.661 125.707 119.914 0.220 0.000 2.508 87 V HA 0.081 4.201 4.120 -0.000 0.000 0.281 87 V C 0.147 176.318 176.094 0.128 0.000 1.041 87 V CA 0.092 62.528 62.300 0.226 0.000 1.016 87 V CB 0.917 32.831 31.823 0.152 0.000 0.984 87 V HN 0.549 nan 8.190 nan 0.000 0.478 88 K N 4.290 124.749 120.400 0.098 0.000 2.235 88 K HA 0.479 4.799 4.320 -0.000 0.000 0.266 88 K C -0.857 175.769 176.600 0.043 0.000 0.980 88 K CA -0.605 55.720 56.287 0.064 0.000 0.849 88 K CB 2.051 34.585 32.500 0.057 0.000 1.098 88 K HN 0.377 nan 8.250 nan 0.000 0.445 89 V N 5.316 125.257 119.914 0.045 0.000 2.304 89 V HA 0.232 4.352 4.120 -0.000 0.000 0.262 89 V C 0.483 176.602 176.094 0.043 0.000 1.061 89 V CA -0.781 61.544 62.300 0.041 0.000 0.872 89 V CB 0.266 32.116 31.823 0.045 0.000 1.077 89 V HN 0.643 nan 8.190 nan 0.000 0.480 90 I N 5.865 126.459 120.570 0.039 0.000 2.322 90 I HA 0.456 4.625 4.170 -0.000 0.000 0.292 90 I C -0.632 175.523 176.117 0.064 0.000 1.060 90 I CA 0.019 61.348 61.300 0.048 0.000 1.309 90 I CB 0.473 38.496 38.000 0.038 0.000 1.415 90 I HN 0.382 nan 8.210 nan 0.000 0.492 91 L N 7.604 128.870 121.223 0.072 0.000 2.325 91 L HA 0.386 4.726 4.340 -0.000 0.000 0.279 91 L C -0.741 176.208 176.870 0.132 0.000 1.054 91 L CA -0.729 54.159 54.840 0.080 0.000 0.804 91 L CB 1.165 43.252 42.059 0.046 0.000 1.200 91 L HN 0.588 nan 8.230 nan 0.000 0.436 92 Y N 2.806 123.104 120.300 -0.003 0.000 2.341 92 Y HA 0.366 4.916 4.550 0.001 0.000 0.338 92 Y C -0.327 175.567 175.900 -0.010 0.000 0.965 92 Y CA -1.160 56.939 58.100 -0.001 0.000 1.108 92 Y CB 1.363 39.823 38.460 -0.001 0.000 1.180 92 Y HN 0.553 nan 8.280 nan 0.000 0.458 93 N N 3.683 121.988 118.700 -0.657 0.000 2.437 93 N HA 0.110 4.850 4.740 -0.000 0.000 0.243 93 N C 0.374 175.422 175.510 -0.769 0.000 1.041 93 N CA 0.243 52.977 53.050 -0.525 0.000 0.940 93 N CB 1.335 39.666 38.487 -0.259 0.000 1.133 93 N HN 0.810 nan 8.380 nan 0.000 0.506 94 T N 1.190 115.452 114.554 -0.486 0.000 3.113 94 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 94 T C 0.670 175.280 174.700 -0.149 0.000 1.143 94 T CA 1.163 63.101 62.100 -0.270 0.000 1.090 94 T CB -0.216 68.620 68.868 -0.053 0.000 0.922 94 T HN 0.771 nan 8.240 nan 0.000 0.521 95 T N -0.762 113.704 114.554 -0.147 0.000 2.893 95 T HA 0.376 4.726 4.350 -0.000 0.000 0.279 95 T C 1.131 175.795 174.700 -0.059 0.000 0.991 95 T CA -0.695 61.361 62.100 -0.072 0.000 0.950 95 T CB 1.199 70.046 68.868 -0.035 0.000 1.223 95 T HN 0.085 nan 8.240 nan 0.000 0.585 96 E N -0.062 120.122 120.200 -0.027 0.000 2.415 96 E HA 0.036 4.386 4.350 -0.000 0.000 0.197 96 E C 0.885 177.482 176.600 -0.006 0.000 1.007 96 E CA -0.062 56.329 56.400 -0.015 0.000 0.890 96 E CB 0.077 29.773 29.700 -0.006 0.000 0.891 96 E HN 0.710 nan 8.360 nan 0.000 0.496 97 R N 1.799 122.302 120.500 0.006 0.000 2.297 97 R HA 0.171 4.510 4.340 -0.000 0.000 0.308 97 R C -0.999 175.320 176.300 0.032 0.000 1.029 97 R CA -0.478 55.635 56.100 0.022 0.000 0.929 97 R CB 0.680 31.006 30.300 0.044 0.000 1.046 97 R HN -0.266 nan 8.270 nan 0.000 0.461 98 D N 1.867 122.281 120.400 0.023 0.000 2.363 98 D HA 0.005 4.645 4.640 -0.000 0.000 0.240 98 D C -1.143 175.202 176.300 0.075 0.000 1.236 98 D CA 0.670 54.688 54.000 0.029 0.000 0.927 98 D CB 0.330 41.131 40.800 0.002 0.000 1.150 98 D HN 0.465 nan 8.370 nan 0.000 0.458 99 Y N 0.511 120.767 120.300 -0.074 0.000 2.338 99 Y HA 0.347 4.897 4.550 0.000 0.000 0.333 99 Y C -1.225 174.607 175.900 -0.114 0.000 0.968 99 Y CA -1.056 56.976 58.100 -0.113 0.000 1.123 99 Y CB 0.728 39.118 38.460 -0.117 0.000 1.165 99 Y HN 0.168 nan 8.280 nan 0.000 0.452 100 I N 8.109 128.284 120.570 -0.658 0.000 2.337 100 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 100 I C -0.206 175.530 176.117 -0.635 0.000 1.046 100 I CA -0.154 60.850 61.300 -0.494 0.000 1.324 100 I CB 0.652 38.443 38.000 -0.349 0.000 1.409 100 I HN 0.625 nan 8.210 nan 0.000 0.494 101 I N 7.685 128.072 120.570 -0.306 0.000 2.347 101 I HA 0.150 4.320 4.170 -0.000 0.000 0.283 101 I C 0.571 176.623 176.117 -0.108 0.000 1.058 101 I CA -0.715 60.486 61.300 -0.165 0.000 1.202 101 I CB 0.469 38.475 38.000 0.009 0.000 1.386 101 I HN 0.521 nan 8.210 nan 0.000 0.475 102 K N 6.394 126.723 120.400 -0.118 0.000 2.237 102 K HA 0.292 4.612 4.320 -0.000 0.000 0.270 102 K C 0.006 176.583 176.600 -0.037 0.000 1.015 102 K CA -0.788 55.455 56.287 -0.074 0.000 0.949 102 K CB 1.463 33.917 32.500 -0.077 0.000 0.976 102 K HN 0.344 nan 8.250 nan 0.000 0.472 103 K N 0.945 121.330 120.400 -0.024 0.000 2.518 103 K HA -0.074 4.246 4.320 -0.000 0.000 0.276 103 K C 0.736 177.333 176.600 -0.004 0.000 0.974 103 K CA 1.511 57.792 56.287 -0.009 0.000 0.986 103 K CB -0.160 32.336 32.500 -0.007 0.000 0.901 103 K HN 0.935 nan 8.250 nan 0.000 0.497 104 G N 2.643 111.446 108.800 0.006 0.000 2.299 104 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 104 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 104 G C -0.336 174.574 174.900 0.017 0.000 1.027 104 G CA 0.227 45.333 45.100 0.010 0.000 0.619 104 G HN 0.742 nan 8.290 nan 0.000 0.513 105 D N 1.126 121.535 120.400 0.015 0.000 2.449 105 D HA 0.427 5.067 4.640 -0.000 0.000 0.236 105 D C 1.050 177.377 176.300 0.046 0.000 1.149 105 D CA 0.243 54.260 54.000 0.029 0.000 0.878 105 D CB 0.357 41.172 40.800 0.025 0.000 1.198 105 D HN 0.410 nan 8.370 nan 0.000 0.446 106 R N 1.780 122.315 120.500 0.057 0.000 2.234 106 R HA 0.314 4.654 4.340 -0.000 0.000 0.324 106 R C 0.913 177.260 176.300 0.078 0.000 1.054 106 R CA -0.193 55.944 56.100 0.062 0.000 0.912 106 R CB 0.697 31.032 30.300 0.059 0.000 1.030 106 R HN 0.528 nan 8.270 nan 0.000 0.455 107 I N -1.401 119.212 120.570 0.071 0.000 4.227 107 I HA 0.495 4.665 4.170 -0.000 0.000 0.334 107 I C 0.342 176.493 176.117 0.056 0.000 1.341 107 I CA -0.209 61.135 61.300 0.074 0.000 1.123 107 I CB 0.792 38.839 38.000 0.078 0.000 1.097 107 I HN 0.466 nan 8.210 nan 0.000 0.399 108 A N 1.681 124.534 122.820 0.054 0.000 2.506 108 A HA 0.719 5.039 4.320 -0.000 0.000 0.305 108 A C -1.708 175.907 177.584 0.052 0.000 1.166 108 A CA -0.543 51.522 52.037 0.048 0.000 0.638 108 A CB 1.029 20.055 19.000 0.044 0.000 1.336 108 A HN 0.361 nan 8.150 nan 0.000 0.493 109 Q N 0.070 119.900 119.800 0.049 0.000 2.289 109 Q HA 0.666 5.006 4.340 -0.000 0.000 0.270 109 Q C -2.011 174.022 176.000 0.054 0.000 1.038 109 Q CA -0.719 55.122 55.803 0.063 0.000 0.812 109 Q CB 1.770 30.543 28.738 0.058 0.000 1.300 109 Q HN 0.856 nan 8.270 nan 0.000 0.427 110 L N 4.225 125.492 121.223 0.073 0.000 2.276 110 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 110 L C -1.315 175.557 176.870 0.004 0.000 1.061 110 L CA -0.229 54.618 54.840 0.012 0.000 0.807 110 L CB 0.890 42.933 42.059 -0.026 0.000 1.177 110 L HN 0.733 nan 8.230 nan 0.000 0.429 111 I N 6.178 126.705 120.570 -0.072 0.000 2.389 111 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 111 I C -0.757 175.229 176.117 -0.218 0.000 0.999 111 I CA -0.857 60.391 61.300 -0.088 0.000 1.129 111 I CB 1.619 39.576 38.000 -0.071 0.000 1.288 111 I HN 0.300 nan 8.210 nan 0.000 0.444 112 L N 6.784 127.888 121.223 -0.198 0.000 2.404 112 L HA 0.218 4.558 4.340 -0.000 0.000 0.277 112 L C 0.550 177.304 176.870 -0.193 0.000 1.184 112 L CA 0.154 54.858 54.840 -0.228 0.000 1.013 112 L CB -1.094 40.849 42.059 -0.193 0.000 1.318 112 L HN 0.565 nan 8.230 nan 0.000 0.435 113 E N 2.880 122.879 120.200 -0.334 0.000 2.290 113 E HA 0.116 4.466 4.350 -0.000 0.000 0.277 113 E C -0.128 176.445 176.600 -0.046 0.000 1.035 113 E CA -0.299 55.971 56.400 -0.216 0.000 0.873 113 E CB 1.150 30.649 29.700 -0.335 0.000 1.029 113 E HN 0.438 nan 8.360 nan 0.000 0.419 114 Q N 2.775 122.584 119.800 0.014 0.000 2.296 114 Q HA 0.336 4.676 4.340 -0.000 0.000 0.262 114 Q C 0.264 176.322 176.000 0.096 0.000 0.981 114 Q CA 0.153 55.987 55.803 0.051 0.000 0.905 114 Q CB 0.650 29.407 28.738 0.031 0.000 1.186 114 Q HN 0.523 nan 8.270 nan 0.000 0.399 115 I N -1.367 119.269 120.570 0.110 0.000 3.264 115 I HA 0.771 4.941 4.170 -0.000 0.000 0.315 115 I C -0.780 175.368 176.117 0.052 0.000 1.154 115 I CA -1.449 59.908 61.300 0.094 0.000 0.962 115 I CB 2.072 40.144 38.000 0.121 0.000 1.265 115 I HN 0.294 nan 8.210 nan 0.000 0.463 116 V N -0.709 119.223 119.914 0.030 0.000 2.588 116 V HA 0.581 4.701 4.120 -0.000 0.000 0.304 116 V C -0.248 175.848 176.094 0.004 0.000 1.042 116 V CA -0.190 62.120 62.300 0.017 0.000 0.877 116 V CB 1.191 33.022 31.823 0.013 0.000 0.996 116 V HN 0.915 nan 8.190 nan 0.000 0.425 117 T N 5.138 119.694 114.554 0.003 0.000 3.368 117 T HA 0.556 4.905 4.350 -0.000 0.000 0.321 117 T C -1.196 173.500 174.700 -0.005 0.000 1.830 117 T CA -0.663 61.433 62.100 -0.007 0.000 1.494 117 T CB -0.505 68.359 68.868 -0.007 0.000 1.045 117 T HN 0.886 nan 8.240 nan 0.000 0.729 118 P HA 0.522 nan 4.420 nan 0.000 0.310 118 P C 0.497 177.793 177.300 -0.007 0.000 1.309 118 P CA -0.459 62.638 63.100 -0.005 0.000 0.753 118 P CB 0.177 31.875 31.700 -0.004 0.000 1.491 119 G N -1.864 106.932 108.800 -0.006 0.000 2.667 119 G HA2 0.567 4.527 3.960 -0.000 0.000 0.310 119 G HA3 0.567 4.527 3.960 -0.000 0.000 0.310 119 G C -1.286 173.609 174.900 -0.008 0.000 1.259 119 G CA -0.675 44.421 45.100 -0.006 0.000 1.019 119 G HN 0.346 nan 8.290 nan 0.000 0.496 120 V N -0.359 119.551 119.914 -0.008 0.000 2.483 120 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 120 V C 0.222 176.312 176.094 -0.007 0.000 1.035 120 V CA -0.793 61.502 62.300 -0.008 0.000 0.896 120 V CB 1.189 33.006 31.823 -0.010 0.000 0.986 120 V HN 1.125 nan 8.190 nan 0.000 0.447 121 A N 4.385 127.201 122.820 -0.006 0.000 2.466 121 A HA 0.775 5.094 4.320 -0.000 0.000 0.291 121 A C -0.345 177.236 177.584 -0.006 0.000 1.234 121 A CA -0.492 51.542 52.037 -0.005 0.000 0.752 121 A CB 1.077 20.074 19.000 -0.004 0.000 1.153 121 A HN 1.201 nan 8.150 nan 0.000 0.458 122 V N 1.214 121.125 119.914 -0.006 0.000 3.513 122 V HA 0.909 5.029 4.120 -0.000 0.000 0.297 122 V C 0.522 176.613 176.094 -0.005 0.000 1.058 122 V CA 0.098 62.395 62.300 -0.006 0.000 1.003 122 V CB 0.872 32.691 31.823 -0.006 0.000 1.236 122 V HN 1.389 nan 8.190 nan 0.000 0.436 123 V N -2.777 117.134 119.914 -0.005 0.000 3.087 123 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 123 V C -0.125 175.966 176.094 -0.004 0.000 1.482 123 V CA -1.078 61.219 62.300 -0.004 0.000 1.015 123 V CB 0.655 32.475 31.823 -0.004 0.000 1.055 123 V HN 0.872 nan 8.190 nan 0.000 0.478 124 L N 0.000 121.221 121.223 -0.004 0.000 2.949 124 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 124 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 124 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502