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 2qp0_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.603 176.600 0.006 0.000 1.382 9 E CA 0.000 56.404 56.400 0.007 0.000 0.976 9 E CB 0.000 29.703 29.700 0.004 0.000 0.812 10 L N 2.271 123.496 121.223 0.003 0.000 2.385 10 L HA 0.338 4.678 4.340 0.000 0.000 0.281 10 L C -0.499 176.372 176.870 0.002 0.000 1.106 10 L CA 0.177 55.017 54.840 0.002 0.000 0.856 10 L CB 0.407 42.465 42.059 -0.001 0.000 1.186 10 L HN 0.261 nan 8.230 nan 0.000 0.453 11 Q N 3.767 123.569 119.800 0.004 0.000 2.462 11 Q HA 0.248 4.588 4.340 0.000 0.000 0.247 11 Q C -0.851 175.151 176.000 0.004 0.000 1.044 11 Q CA -0.258 55.548 55.803 0.005 0.000 0.803 11 Q CB 1.341 30.084 28.738 0.008 0.000 1.190 11 Q HN 0.487 nan 8.270 nan 0.000 0.507 12 E N 2.612 122.812 120.200 0.001 0.000 2.044 12 E HA 0.172 4.522 4.350 0.000 0.000 0.282 12 E C -0.753 175.846 176.600 -0.000 0.000 1.031 12 E CA -0.207 56.193 56.400 -0.001 0.000 0.824 12 E CB 0.876 30.573 29.700 -0.006 0.000 1.076 12 E HN 0.134 nan 8.360 nan 0.000 0.395 13 K N 3.905 124.308 120.400 0.004 0.000 2.376 13 K HA 0.269 4.589 4.320 0.000 0.000 0.257 13 K C -1.050 175.553 176.600 0.005 0.000 0.939 13 K CA -0.762 55.527 56.287 0.004 0.000 0.809 13 K CB 0.997 33.501 32.500 0.007 0.000 1.121 13 K HN 0.321 nan 8.250 nan 0.000 0.425 14 L N 7.725 128.946 121.223 -0.003 0.000 2.278 14 L HA 0.204 4.545 4.340 0.000 0.000 0.287 14 L C 0.761 177.631 176.870 0.000 0.000 1.072 14 L CA 0.209 55.046 54.840 -0.006 0.000 0.819 14 L CB 0.550 42.597 42.059 -0.020 0.000 1.176 14 L HN 0.918 nan 8.230 nan 0.000 0.435 15 I N 4.532 125.108 120.570 0.011 0.000 2.110 15 I HA -0.049 4.121 4.170 0.000 0.000 0.236 15 I C 0.893 177.017 176.117 0.012 0.000 1.068 15 I CA 1.147 62.457 61.300 0.016 0.000 1.333 15 I CB 0.032 38.051 38.000 0.032 0.000 1.054 15 I HN 0.777 nan 8.210 nan 0.000 0.402 16 A N -0.691 122.136 122.820 0.011 0.000 2.583 16 A HA 0.578 4.898 4.320 0.000 0.000 0.292 16 A C -1.565 176.022 177.584 0.004 0.000 1.045 16 A CA -0.384 51.659 52.037 0.011 0.000 0.672 16 A CB 1.285 20.301 19.000 0.026 0.000 1.283 16 A HN -0.074 nan 8.150 nan 0.000 0.419 17 V N 1.045 120.964 119.914 0.008 0.000 2.680 17 V HA 0.770 4.890 4.120 0.000 0.000 0.309 17 V C -1.107 175.030 176.094 0.070 0.000 1.052 17 V CA -0.725 61.584 62.300 0.016 0.000 0.908 17 V CB 1.941 33.755 31.823 -0.015 0.000 1.001 17 V HN 1.014 nan 8.190 nan 0.000 0.431 18 N N 3.823 122.589 118.700 0.109 0.000 2.292 18 N HA 0.600 5.340 4.740 0.000 0.000 0.303 18 N C 0.328 175.965 175.510 0.211 0.000 1.140 18 N CA -0.858 52.277 53.050 0.141 0.000 0.788 18 N CB 1.904 40.469 38.487 0.131 0.000 1.361 18 N HN 0.699 nan 8.380 nan 0.000 0.489 19 R N 1.281 121.891 120.500 0.184 0.000 2.078 19 R HA 0.182 4.522 4.340 0.000 0.000 0.224 19 R C -0.569 175.713 176.300 -0.030 0.000 1.149 19 R CA 1.011 57.181 56.100 0.116 0.000 0.916 19 R CB -0.213 30.128 30.300 0.068 0.000 0.821 19 R HN 0.395 nan 8.270 nan 0.000 0.434 20 V N -0.787 119.124 119.914 -0.005 0.000 3.494 20 V HA -0.169 3.951 4.120 0.000 0.000 0.500 20 V C -0.727 175.324 176.094 -0.071 0.000 0.682 20 V CA 0.790 63.083 62.300 -0.012 0.000 2.050 20 V CB -1.161 30.680 31.823 0.029 0.000 2.483 20 V HN 0.848 nan 8.190 nan 0.000 0.507 21 S N 3.032 118.701 115.700 -0.051 0.000 2.625 21 S HA 0.867 5.337 4.470 0.000 0.000 0.271 21 S C -1.231 173.331 174.600 -0.063 0.000 1.161 21 S CA -0.140 58.014 58.200 -0.077 0.000 0.820 21 S CB 2.698 65.856 63.200 -0.070 0.000 1.137 21 S HN 1.421 nan 8.310 nan 0.000 0.470 22 K N 1.629 121.977 120.400 -0.087 0.000 2.687 22 K HA 0.309 4.629 4.320 0.000 0.000 0.249 22 K C -1.052 175.495 176.600 -0.088 0.000 0.994 22 K CA -0.236 56.007 56.287 -0.073 0.000 0.913 22 K CB 1.722 34.182 32.500 -0.068 0.000 1.202 22 K HN 0.848 nan 8.250 nan 0.000 0.460 23 T N 2.910 117.424 114.554 -0.067 0.000 2.794 23 T HA 0.361 4.711 4.350 0.000 0.000 0.296 23 T C 0.187 174.851 174.700 -0.059 0.000 0.949 23 T CA -0.350 61.711 62.100 -0.066 0.000 1.101 23 T CB 0.233 69.073 68.868 -0.046 0.000 0.905 23 T HN 0.383 nan 8.240 nan 0.000 0.516 24 V N 3.581 123.455 119.914 -0.067 0.000 3.229 24 V HA 0.610 4.730 4.120 0.000 0.000 0.310 24 V C 1.626 177.693 176.094 -0.045 0.000 1.206 24 V CA -0.794 61.473 62.300 -0.055 0.000 1.051 24 V CB 1.489 33.273 31.823 -0.065 0.000 1.183 24 V HN 0.846 nan 8.190 nan 0.000 0.466 25 K N 0.228 120.606 120.400 -0.036 0.000 2.362 25 K HA -0.068 4.252 4.320 0.000 0.000 0.202 25 K C 1.435 178.018 176.600 -0.029 0.000 1.045 25 K CA 1.934 58.205 56.287 -0.028 0.000 0.936 25 K CB -0.811 31.675 32.500 -0.023 0.000 0.747 25 K HN 0.974 nan 8.250 nan 0.000 0.467 26 G N 0.485 109.262 108.800 -0.038 0.000 2.887 26 G HA2 0.383 4.343 3.960 0.000 0.000 0.211 26 G HA3 0.383 4.343 3.960 0.000 0.000 0.211 26 G C 0.499 175.374 174.900 -0.042 0.000 1.152 26 G CA 0.279 45.357 45.100 -0.037 0.000 0.769 26 G HN 0.722 nan 8.290 nan 0.000 0.541 27 G N -0.087 108.681 108.800 -0.053 0.000 2.302 27 G HA2 0.196 4.156 3.960 0.000 0.000 0.276 27 G HA3 0.196 4.156 3.960 0.000 0.000 0.276 27 G C -0.216 174.633 174.900 -0.084 0.000 1.316 27 G CA -0.336 44.730 45.100 -0.055 0.000 0.988 27 G HN 0.668 nan 8.290 nan 0.000 0.479 28 R N -0.809 119.637 120.500 -0.090 0.000 2.652 28 R HA 0.773 5.113 4.340 0.000 0.000 0.272 28 R C -0.336 175.825 176.300 -0.232 0.000 1.162 28 R CA -0.423 55.604 56.100 -0.122 0.000 1.199 28 R CB 0.587 30.835 30.300 -0.086 0.000 1.166 28 R HN 0.548 nan 8.270 nan 0.000 0.597 29 I N 2.050 122.446 120.570 -0.290 0.000 2.529 29 I HA 0.208 4.378 4.170 0.000 0.000 0.284 29 I C -0.721 175.109 176.117 -0.478 0.000 1.088 29 I CA -1.116 59.860 61.300 -0.540 0.000 1.062 29 I CB 1.524 39.290 38.000 -0.391 0.000 1.218 29 I HN 0.560 nan 8.210 nan 0.000 0.442 30 F N 4.073 123.949 119.950 -0.122 0.000 2.629 30 F HA 0.443 4.970 4.527 0.000 0.000 0.369 30 F C 0.464 176.081 175.800 -0.306 0.000 1.125 30 F CA 0.040 57.899 58.000 -0.234 0.000 1.330 30 F CB -0.210 38.669 39.000 -0.202 0.000 1.071 30 F HN 0.289 nan 8.300 nan 0.000 0.595 31 S N 1.176 116.679 115.700 -0.328 0.000 2.671 31 S HA 0.830 5.300 4.470 0.000 0.000 0.277 31 S C -1.664 172.517 174.600 -0.699 0.000 1.165 31 S CA -0.884 57.127 58.200 -0.315 0.000 0.822 31 S CB 1.858 64.980 63.200 -0.131 0.000 1.150 31 S HN 0.451 nan 8.310 nan 0.000 0.479 32 F N 0.953 120.942 119.950 0.064 0.000 2.622 32 F HA 0.486 5.013 4.527 0.000 0.000 0.318 32 F C -0.087 175.706 175.800 -0.012 0.000 1.135 32 F CA -0.540 57.476 58.000 0.027 0.000 1.015 32 F CB 1.984 40.993 39.000 0.014 0.000 1.275 32 F HN 0.619 nan 8.300 nan 0.000 0.457 33 T N 0.076 114.725 114.554 0.158 0.000 2.829 33 T HA 0.930 5.280 4.350 0.000 0.000 0.280 33 T C -0.716 173.882 174.700 -0.170 0.000 0.999 33 T CA -0.849 61.211 62.100 -0.068 0.000 0.983 33 T CB 1.965 70.831 68.868 -0.003 0.000 0.968 33 T HN 0.882 nan 8.240 nan 0.000 0.446 34 A N 2.804 125.411 122.820 -0.355 0.000 2.343 34 A HA 0.751 5.071 4.320 0.000 0.000 0.308 34 A C -1.070 176.315 177.584 -0.332 0.000 1.092 34 A CA -0.858 51.028 52.037 -0.252 0.000 0.751 34 A CB 1.257 20.168 19.000 -0.149 0.000 1.203 34 A HN 0.895 nan 8.150 nan 0.000 0.452 35 L N 2.620 123.751 121.223 -0.153 0.000 2.298 35 L HA 0.805 5.145 4.340 0.000 0.000 0.284 35 L C -0.085 176.803 176.870 0.031 0.000 1.013 35 L CA 0.411 55.244 54.840 -0.011 0.000 0.824 35 L CB 1.769 43.896 42.059 0.114 0.000 1.221 35 L HN 0.781 nan 8.230 nan 0.000 0.418 36 T N 4.540 119.128 114.554 0.057 0.000 2.933 36 T HA 0.683 5.033 4.350 0.000 0.000 0.305 36 T C -1.187 173.571 174.700 0.096 0.000 1.092 36 T CA -0.277 61.853 62.100 0.052 0.000 1.008 36 T CB 1.220 70.091 68.868 0.006 0.000 1.102 36 T HN 0.666 nan 8.240 nan 0.000 0.469 37 V N 2.107 122.075 119.914 0.089 0.000 2.547 37 V HA 0.938 5.058 4.120 0.000 0.000 0.299 37 V C -0.605 175.523 176.094 0.056 0.000 1.040 37 V CA -0.723 61.642 62.300 0.110 0.000 0.913 37 V CB 1.512 33.394 31.823 0.099 0.000 0.992 37 V HN 0.723 nan 8.190 nan 0.000 0.449 38 V N 3.863 123.807 119.914 0.051 0.000 2.448 38 V HA 0.866 4.986 4.120 0.000 0.000 0.295 38 V C 0.759 176.867 176.094 0.023 0.000 1.025 38 V CA 0.382 62.697 62.300 0.025 0.000 0.859 38 V CB 1.349 33.178 31.823 0.010 0.000 0.988 38 V HN 1.309 nan 8.190 nan 0.000 0.431 39 G N 2.074 110.882 108.800 0.013 0.000 2.511 39 G HA2 0.548 4.508 3.960 0.000 0.000 0.318 39 G HA3 0.548 4.508 3.960 0.000 0.000 0.318 39 G C 0.104 175.007 174.900 0.004 0.000 1.210 39 G CA -0.163 44.941 45.100 0.007 0.000 0.969 39 G HN 0.683 nan 8.290 nan 0.000 0.484 40 D N -1.443 118.958 120.400 0.001 0.000 2.379 40 D HA 0.171 4.811 4.640 0.000 0.000 0.208 40 D C 1.516 177.819 176.300 0.005 0.000 1.065 40 D CA 0.848 54.850 54.000 0.003 0.000 0.848 40 D CB 0.263 41.064 40.800 0.002 0.000 0.949 40 D HN 1.239 nan 8.370 nan 0.000 0.509 41 G N 1.084 109.885 108.800 0.002 0.000 2.199 41 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 41 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 41 G C 0.833 175.736 174.900 0.004 0.000 0.982 41 G CA 0.495 45.601 45.100 0.010 0.000 0.632 41 G HN 0.508 nan 8.290 nan 0.000 0.529 42 N N -0.241 118.456 118.700 -0.005 0.000 2.742 42 N HA 0.269 5.009 4.740 0.000 0.000 0.233 42 N C 1.551 177.046 175.510 -0.024 0.000 1.033 42 N CA 1.208 54.254 53.050 -0.007 0.000 0.993 42 N CB 0.519 39.008 38.487 0.003 0.000 1.544 42 N HN 0.732 nan 8.380 nan 0.000 0.459 43 G N 0.732 109.521 108.800 -0.019 0.000 5.371 43 G HA2 0.219 4.179 3.960 0.000 0.000 0.208 43 G HA3 0.219 4.179 3.960 0.000 0.000 0.208 43 G C -0.956 173.935 174.900 -0.014 0.000 0.815 43 G CA -0.346 44.740 45.100 -0.023 0.000 0.735 43 G HN 0.026 nan 8.290 nan 0.000 0.284 44 R N 1.072 121.567 120.500 -0.009 0.000 2.352 44 R HA 0.546 4.886 4.340 0.000 0.000 0.304 44 R C -0.190 176.114 176.300 0.006 0.000 1.104 44 R CA -0.413 55.688 56.100 0.000 0.000 0.991 44 R CB 1.561 31.863 30.300 0.002 0.000 1.140 44 R HN 0.212 nan 8.270 nan 0.000 0.540 45 V N -0.574 119.348 119.914 0.013 0.000 2.547 45 V HA 0.994 5.114 4.120 0.000 0.000 0.299 45 V C 0.467 176.599 176.094 0.063 0.000 1.040 45 V CA -1.054 61.264 62.300 0.029 0.000 0.913 45 V CB 1.965 33.798 31.823 0.018 0.000 0.992 45 V HN 0.639 nan 8.190 nan 0.000 0.449 46 G N 3.826 112.677 108.800 0.085 0.000 2.354 46 G HA2 0.537 4.497 3.960 0.000 0.000 0.285 46 G HA3 0.537 4.497 3.960 0.000 0.000 0.285 46 G C -0.861 174.117 174.900 0.130 0.000 1.390 46 G CA -0.521 44.646 45.100 0.113 0.000 1.231 46 G HN 0.951 nan 8.290 nan 0.000 0.603 47 F N 2.090 122.035 119.950 -0.008 0.000 2.188 47 F HA 0.859 5.386 4.527 0.000 0.000 0.279 47 F C 0.581 176.389 175.800 0.014 0.000 1.210 47 F CA -1.286 56.715 58.000 0.001 0.000 1.200 47 F CB 0.508 39.509 39.000 0.002 0.000 1.552 47 F HN 0.752 nan 8.300 nan 0.000 0.507 48 G N -0.840 107.775 108.800 -0.309 0.000 2.503 48 G HA2 0.370 4.330 3.960 0.000 0.000 0.305 48 G HA3 0.370 4.330 3.960 0.000 0.000 0.305 48 G C -2.741 172.130 174.900 -0.049 0.000 1.575 48 G CA -0.916 43.957 45.100 -0.379 0.000 0.890 48 G HN 0.912 nan 8.290 nan 0.000 0.612 49 Y N 1.473 121.691 120.300 -0.136 0.000 2.331 49 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 49 Y C 0.495 176.385 175.900 -0.017 0.000 0.976 49 Y CA 0.057 58.152 58.100 -0.008 0.000 1.137 49 Y CB 1.894 40.380 38.460 0.042 0.000 1.172 49 Y HN 0.776 nan 8.280 nan 0.000 0.478 50 G N 5.733 114.377 108.800 -0.260 0.000 2.542 50 G HA2 0.617 4.577 3.960 0.000 0.000 0.311 50 G HA3 0.617 4.577 3.960 0.000 0.000 0.311 50 G C -1.889 172.906 174.900 -0.176 0.000 1.298 50 G CA -1.142 43.882 45.100 -0.127 0.000 0.973 50 G HN 0.607 nan 8.290 nan 0.000 0.487 51 K N -0.101 120.284 120.400 -0.025 0.000 2.477 51 K HA 0.907 5.227 4.320 0.000 0.000 0.255 51 K C -0.756 175.880 176.600 0.061 0.000 0.952 51 K CA -0.977 55.324 56.287 0.025 0.000 0.826 51 K CB 2.634 35.193 32.500 0.097 0.000 1.331 51 K HN 1.031 nan 8.250 nan 0.000 0.437 52 A N 0.808 123.689 122.820 0.103 0.000 2.493 52 A HA 0.425 4.745 4.320 0.000 0.000 0.300 52 A C -0.566 177.123 177.584 0.175 0.000 1.152 52 A CA -0.864 51.242 52.037 0.115 0.000 0.643 52 A CB 1.227 20.284 19.000 0.095 0.000 1.316 52 A HN 0.816 nan 8.150 nan 0.000 0.469 53 R N -0.121 120.487 120.500 0.180 0.000 2.310 53 R HA 0.181 4.521 4.340 0.000 0.000 0.202 53 R C -0.667 175.851 176.300 0.364 0.000 0.933 53 R CA 0.831 57.076 56.100 0.242 0.000 1.054 53 R CB 0.015 30.448 30.300 0.221 0.000 0.985 53 R HN 0.689 nan 8.270 nan 0.000 0.489 54 E N -1.263 119.159 120.200 0.370 0.000 2.308 54 E HA 0.096 4.446 4.350 0.000 0.000 0.275 54 E C 0.592 177.233 176.600 0.068 0.000 0.890 54 E CA -0.572 55.994 56.400 0.276 0.000 0.754 54 E CB 2.364 32.114 29.700 0.082 0.000 1.207 54 E HN -0.209 nan 8.360 nan 0.000 0.426 55 V N 2.744 122.358 119.914 -0.500 0.000 2.324 55 V HA -0.191 3.929 4.120 0.000 0.000 0.250 55 V C -0.854 175.100 176.094 -0.234 0.000 1.060 55 V CA 2.097 64.032 62.300 -0.607 0.000 1.042 55 V CB -1.362 29.970 31.823 -0.818 0.000 0.650 55 V HN 0.700 nan 8.190 nan 0.000 0.450 56 P HA -0.104 nan 4.420 nan 0.000 0.214 56 P C 1.773 179.040 177.300 -0.054 0.000 1.162 56 P CA 2.073 65.114 63.100 -0.098 0.000 0.871 56 P CB -0.079 31.570 31.700 -0.085 0.000 0.783 57 A N 0.803 123.608 122.820 -0.025 0.000 1.958 57 A HA -0.202 4.118 4.320 0.000 0.000 0.221 57 A C 2.514 180.097 177.584 -0.003 0.000 1.178 57 A CA 2.746 54.783 52.037 -0.000 0.000 0.642 57 A CB -1.617 17.401 19.000 0.030 0.000 0.816 57 A HN 0.287 nan 8.150 nan 0.000 0.453 58 A N 0.038 122.858 122.820 0.000 0.000 1.832 58 A HA -0.071 4.249 4.320 0.000 0.000 0.214 58 A C 2.091 179.644 177.584 -0.050 0.000 1.200 58 A CA 1.473 53.500 52.037 -0.017 0.000 0.610 58 A CB -0.779 18.219 19.000 -0.003 0.000 0.842 58 A HN 0.506 nan 8.150 nan 0.000 0.444 59 I N -0.668 119.865 120.570 -0.062 0.000 2.143 59 I HA -0.380 3.790 4.170 0.000 0.000 0.245 59 I C 2.829 178.916 176.117 -0.050 0.000 1.068 59 I CA 2.179 63.441 61.300 -0.064 0.000 1.326 59 I CB -0.440 37.521 38.000 -0.066 0.000 1.028 59 I HN 0.427 nan 8.210 nan 0.000 0.412 60 Q N 1.536 121.311 119.800 -0.041 0.000 2.016 60 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 60 Q C 2.119 178.101 176.000 -0.029 0.000 0.978 60 Q CA 2.086 57.870 55.803 -0.032 0.000 0.833 60 Q CB -0.195 28.528 28.738 -0.026 0.000 0.895 60 Q HN 0.583 nan 8.270 nan 0.000 0.427 61 K N -0.991 119.394 120.400 -0.025 0.000 2.280 61 K HA -0.002 4.319 4.320 0.000 0.000 0.202 61 K C 1.744 178.325 176.600 -0.032 0.000 1.047 61 K CA 1.319 57.593 56.287 -0.021 0.000 0.942 61 K CB -0.221 32.273 32.500 -0.009 0.000 0.739 61 K HN 0.156 nan 8.250 nan 0.000 0.457 62 A N 1.058 123.851 122.820 -0.046 0.000 1.970 62 A HA 0.052 4.372 4.320 0.000 0.000 0.216 62 A C 2.109 179.659 177.584 -0.057 0.000 1.170 62 A CA 0.791 52.791 52.037 -0.062 0.000 0.645 62 A CB -0.278 18.665 19.000 -0.094 0.000 0.816 62 A HN 0.218 nan 8.150 nan 0.000 0.447 63 M N -0.438 119.135 119.600 -0.045 0.000 2.175 63 M HA -0.102 4.378 4.480 0.000 0.000 0.264 63 M C 1.937 178.213 176.300 -0.039 0.000 1.063 63 M CA 1.782 57.059 55.300 -0.038 0.000 1.119 63 M CB -1.171 31.411 32.600 -0.030 0.000 1.377 63 M HN 0.580 nan 8.290 nan 0.000 0.415 64 E N 1.023 121.202 120.200 -0.036 0.000 2.070 64 E HA -0.195 4.155 4.350 0.000 0.000 0.197 64 E C 1.863 178.436 176.600 -0.045 0.000 1.004 64 E CA 1.699 58.080 56.400 -0.033 0.000 0.805 64 E CB -0.011 29.673 29.700 -0.027 0.000 0.744 64 E HN 0.258 nan 8.360 nan 0.000 0.451 65 K N 0.209 120.574 120.400 -0.058 0.000 2.026 65 K HA -0.073 4.247 4.320 0.000 0.000 0.208 65 K C 2.209 178.741 176.600 -0.113 0.000 1.048 65 K CA 1.286 57.521 56.287 -0.087 0.000 0.929 65 K CB -0.798 31.640 32.500 -0.103 0.000 0.713 65 K HN 0.254 nan 8.250 nan 0.000 0.439 66 A N 2.062 124.821 122.820 -0.102 0.000 1.877 66 A HA -0.175 4.145 4.320 0.000 0.000 0.216 66 A C 2.239 179.792 177.584 -0.052 0.000 1.186 66 A CA 1.400 53.384 52.037 -0.089 0.000 0.620 66 A CB -0.515 18.457 19.000 -0.047 0.000 0.822 66 A HN 0.269 nan 8.150 nan 0.000 0.443 67 R N -0.778 119.699 120.500 -0.039 0.000 2.154 67 R HA -0.123 4.217 4.340 0.000 0.000 0.248 67 R C 0.450 176.734 176.300 -0.027 0.000 1.155 67 R CA 1.049 57.134 56.100 -0.025 0.000 0.979 67 R CB -0.236 30.050 30.300 -0.022 0.000 0.869 67 R HN 0.415 nan 8.270 nan 0.000 0.452 68 R N 0.258 120.734 120.500 -0.040 0.000 2.705 68 R HA 0.198 4.538 4.340 0.000 0.000 0.246 68 R C 0.159 176.429 176.300 -0.050 0.000 1.142 68 R CA -0.945 55.132 56.100 -0.038 0.000 1.114 68 R CB -0.331 29.945 30.300 -0.039 0.000 1.256 68 R HN 0.165 nan 8.270 nan 0.000 0.536 69 N N -0.591 118.086 118.700 -0.038 0.000 2.714 69 N HA -0.177 4.563 4.740 0.000 0.000 0.253 69 N C 0.102 175.605 175.510 -0.011 0.000 1.024 69 N CA 0.542 53.571 53.050 -0.035 0.000 0.726 69 N CB -0.889 37.550 38.487 -0.080 0.000 0.908 69 N HN 0.392 nan 8.380 nan 0.000 0.542 70 M N -0.023 119.580 119.600 0.004 0.000 2.267 70 M HA 0.603 5.084 4.480 0.000 0.000 0.207 70 M C 0.428 176.747 176.300 0.033 0.000 0.964 70 M CA -0.348 54.966 55.300 0.025 0.000 1.785 70 M CB -0.371 32.237 32.600 0.014 0.000 1.088 70 M HN 0.256 nan 8.290 nan 0.000 0.869 71 I N 0.102 120.687 120.570 0.025 0.000 2.748 71 I HA 0.128 4.298 4.170 0.000 0.000 0.283 71 I C -1.201 174.921 176.117 0.010 0.000 1.653 71 I CA -0.133 61.180 61.300 0.021 0.000 1.093 71 I CB 0.829 38.847 38.000 0.029 0.000 1.545 71 I HN 0.719 nan 8.210 nan 0.000 0.429 72 N N 6.542 125.246 118.700 0.006 0.000 2.744 72 N HA 0.285 5.025 4.740 0.000 0.000 0.290 72 N C -0.668 174.840 175.510 -0.004 0.000 1.206 72 N CA -0.289 52.762 53.050 0.001 0.000 1.119 72 N CB 0.297 38.785 38.487 0.002 0.000 1.449 72 N HN 0.436 nan 8.380 nan 0.000 0.514 73 V N 2.445 122.354 119.914 -0.009 0.000 2.521 73 V HA 0.130 4.250 4.120 0.000 0.000 0.286 73 V C 1.051 177.131 176.094 -0.023 0.000 1.034 73 V CA -0.760 61.528 62.300 -0.019 0.000 1.045 73 V CB 0.521 32.326 31.823 -0.030 0.000 0.974 73 V HN 0.557 nan 8.190 nan 0.000 0.480 74 A N 5.756 128.564 122.820 -0.020 0.000 2.547 74 A HA 0.505 4.825 4.320 0.000 0.000 0.233 74 A C -0.310 177.255 177.584 -0.031 0.000 1.067 74 A CA 0.239 52.266 52.037 -0.017 0.000 0.763 74 A CB 0.058 19.055 19.000 -0.006 0.000 1.007 74 A HN 0.999 nan 8.150 nan 0.000 0.506 75 L N 1.399 122.608 121.223 -0.024 0.000 2.795 75 L HA 0.261 4.601 4.340 0.000 0.000 0.260 75 L C -0.816 176.043 176.870 -0.018 0.000 0.935 75 L CA -0.464 54.355 54.840 -0.035 0.000 0.985 75 L CB 1.485 43.514 42.059 -0.050 0.000 1.433 75 L HN 0.951 nan 8.230 nan 0.000 0.447 76 N N 4.564 123.256 118.700 -0.013 0.000 2.499 76 N HA 0.310 5.050 4.740 0.000 0.000 0.281 76 N C 0.772 176.284 175.510 0.004 0.000 1.098 76 N CA 0.720 53.772 53.050 0.002 0.000 0.979 76 N CB 0.899 39.394 38.487 0.013 0.000 1.121 76 N HN 0.806 nan 8.380 nan 0.000 0.466 77 N N 2.146 120.855 118.700 0.015 0.000 2.158 77 N HA -0.328 4.412 4.740 0.000 0.000 0.156 77 N C 0.434 175.969 175.510 0.042 0.000 0.401 77 N CA 2.591 55.659 53.050 0.029 0.000 1.448 77 N CB -1.459 37.046 38.487 0.030 0.000 1.330 77 N HN 0.706 nan 8.380 nan 0.000 0.408 78 G N -0.458 108.371 108.800 0.048 0.000 3.581 78 G HA2 0.276 4.236 3.960 0.000 0.000 0.248 78 G HA3 0.276 4.236 3.960 0.000 0.000 0.248 78 G C 0.305 175.181 174.900 -0.041 0.000 1.037 78 G CA 1.012 46.146 45.100 0.057 0.000 0.902 78 G HN 0.759 nan 8.290 nan 0.000 0.512 79 T N 0.116 114.656 114.554 -0.025 0.000 2.768 79 T HA 0.658 5.008 4.350 0.000 0.000 0.268 79 T C -0.227 174.434 174.700 -0.064 0.000 0.969 79 T CA -0.596 61.475 62.100 -0.048 0.000 1.008 79 T CB 0.583 69.437 68.868 -0.024 0.000 1.371 79 T HN -0.012 nan 8.240 nan 0.000 0.587 80 L N 2.117 123.291 121.223 -0.082 0.000 2.436 80 L HA 0.356 4.696 4.340 0.000 0.000 0.265 80 L C 1.627 178.452 176.870 -0.074 0.000 1.168 80 L CA -0.602 54.171 54.840 -0.111 0.000 0.815 80 L CB 0.425 42.381 42.059 -0.172 0.000 1.109 80 L HN 0.670 nan 8.230 nan 0.000 0.462 81 Q N 0.835 120.592 119.800 -0.072 0.000 2.135 81 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 81 Q C -0.084 176.009 176.000 0.154 0.000 0.981 81 Q CA 1.542 57.379 55.803 0.057 0.000 0.856 81 Q CB 0.068 28.892 28.738 0.143 0.000 0.902 81 Q HN 0.719 nan 8.270 nan 0.000 0.425 82 H N -5.283 113.758 119.070 -0.049 0.000 2.904 82 H HA 0.265 4.821 4.556 0.000 0.000 0.290 82 H C -3.022 172.251 175.328 -0.093 0.000 1.437 82 H CA -1.903 54.114 56.048 -0.053 0.000 1.147 82 H CB 0.257 30.000 29.762 -0.033 0.000 1.824 82 H HN -0.239 nan 8.280 nan 0.000 0.505 83 P HA 0.118 nan 4.420 nan 0.000 0.266 83 P C 0.305 177.475 177.300 -0.216 0.000 1.215 83 P CA 0.096 63.062 63.100 -0.222 0.000 0.763 83 P CB 1.210 32.828 31.700 -0.137 0.000 0.806 84 V N 1.148 120.857 119.914 -0.342 0.000 3.229 84 V HA 0.734 4.854 4.120 0.000 0.000 0.310 84 V C -0.336 175.648 176.094 -0.184 0.000 1.206 84 V CA -1.084 61.086 62.300 -0.218 0.000 1.051 84 V CB 1.854 33.535 31.823 -0.237 0.000 1.183 84 V HN 0.458 nan 8.190 nan 0.000 0.466 85 K N 0.258 120.623 120.400 -0.057 0.000 2.790 85 K HA 0.573 4.893 4.320 0.000 0.000 0.253 85 K C -0.354 176.261 176.600 0.025 0.000 1.082 85 K CA 0.090 56.394 56.287 0.028 0.000 1.067 85 K CB 0.792 33.384 32.500 0.154 0.000 1.284 85 K HN 1.326 nan 8.250 nan 0.000 0.529 86 G N 1.471 110.268 108.800 -0.004 0.000 2.425 86 G HA2 0.628 4.588 3.960 0.000 0.000 0.302 86 G HA3 0.628 4.588 3.960 0.000 0.000 0.302 86 G C -1.279 173.638 174.900 0.028 0.000 1.159 86 G CA -0.516 44.585 45.100 0.002 0.000 0.865 86 G HN 0.370 nan 8.290 nan 0.000 0.515 87 V N 1.354 121.294 119.914 0.044 0.000 3.048 87 V HA 0.750 4.870 4.120 0.000 0.000 0.303 87 V C -1.799 174.356 176.094 0.102 0.000 1.214 87 V CA -0.818 61.520 62.300 0.063 0.000 0.984 87 V CB 2.345 34.202 31.823 0.056 0.000 1.054 87 V HN 1.076 nan 8.190 nan 0.000 0.430 88 H N 3.274 122.335 119.070 -0.015 0.000 3.129 88 H HA 0.392 4.948 4.556 0.000 0.000 0.342 88 H C 0.249 175.567 175.328 -0.015 0.000 1.092 88 H CA 0.782 56.817 56.048 -0.022 0.000 1.310 88 H CB 2.374 32.108 29.762 -0.047 0.000 1.932 88 H HN 0.987 nan 8.280 nan 0.000 0.507 89 T N 3.110 117.525 114.554 -0.231 0.000 13.799 89 T HA -0.281 4.069 4.350 0.000 0.000 0.419 89 T C 1.061 175.751 174.700 -0.018 0.000 1.441 89 T CA 2.499 64.555 62.100 -0.074 0.000 2.344 89 T CB -1.548 67.376 68.868 0.093 0.000 2.779 89 T HN 0.844 nan 8.240 nan 0.000 0.440 90 G N 0.478 109.296 108.800 0.031 0.000 4.110 90 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 90 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 90 G C -0.253 174.679 174.900 0.053 0.000 1.020 90 G CA 0.536 45.656 45.100 0.033 0.000 0.808 90 G HN 0.638 nan 8.290 nan 0.000 0.474 91 S N 1.931 117.669 115.700 0.063 0.000 2.434 91 S HA 0.409 4.879 4.470 0.000 0.000 0.318 91 S C -0.077 174.564 174.600 0.069 0.000 1.062 91 S CA -0.708 57.529 58.200 0.061 0.000 1.116 91 S CB 0.884 64.111 63.200 0.045 0.000 0.977 91 S HN 0.235 nan 8.310 nan 0.000 0.480 92 R N 2.656 123.218 120.500 0.103 0.000 2.205 92 R HA 0.385 4.725 4.340 0.000 0.000 0.342 92 R C -0.624 175.717 176.300 0.068 0.000 1.058 92 R CA -0.327 55.860 56.100 0.145 0.000 0.904 92 R CB 0.078 30.542 30.300 0.273 0.000 1.089 92 R HN 0.319 nan 8.270 nan 0.000 0.471 93 V N 3.494 123.425 119.914 0.027 0.000 2.732 93 V HA 0.496 4.616 4.120 0.000 0.000 0.310 93 V C -0.444 175.674 176.094 0.041 0.000 1.053 93 V CA -0.890 61.381 62.300 -0.049 0.000 0.957 93 V CB 1.806 33.595 31.823 -0.057 0.000 1.018 93 V HN 0.616 nan 8.190 nan 0.000 0.452 94 F N 4.230 124.069 119.950 -0.186 0.000 2.716 94 F HA 0.689 5.216 4.527 0.000 0.000 0.354 94 F C -0.510 175.232 175.800 -0.097 0.000 1.168 94 F CA -0.582 57.356 58.000 -0.104 0.000 1.045 94 F CB 1.407 40.366 39.000 -0.069 0.000 1.311 94 F HN 0.429 nan 8.300 nan 0.000 0.477 95 M N 4.952 124.230 119.600 -0.537 0.000 2.233 95 M HA 0.399 4.879 4.480 0.000 0.000 0.355 95 M C -0.837 175.061 176.300 -0.670 0.000 1.191 95 M CA 0.115 55.140 55.300 -0.458 0.000 1.101 95 M CB 1.429 33.852 32.600 -0.295 0.000 1.592 95 M HN 0.679 nan 8.290 nan 0.000 0.461 96 Q N 5.461 125.014 119.800 -0.412 0.000 2.271 96 Q HA 0.490 4.830 4.340 0.000 0.000 0.268 96 Q C -2.665 173.255 176.000 -0.132 0.000 1.021 96 Q CA -1.967 53.658 55.803 -0.296 0.000 0.802 96 Q CB 2.410 31.042 28.738 -0.177 0.000 1.282 96 Q HN 0.301 nan 8.270 nan 0.000 0.431 97 P HA 0.110 nan 4.420 nan 0.000 0.271 97 P C -1.196 176.094 177.300 -0.017 0.000 1.226 97 P CA 0.227 63.295 63.100 -0.054 0.000 0.765 97 P CB 1.146 32.822 31.700 -0.040 0.000 0.835 98 A N 3.645 126.460 122.820 -0.008 0.000 2.299 98 A HA 0.613 4.933 4.320 0.000 0.000 0.332 98 A C 0.604 178.197 177.584 0.015 0.000 1.131 98 A CA -0.451 51.592 52.037 0.010 0.000 0.844 98 A CB 0.532 19.540 19.000 0.012 0.000 1.251 98 A HN 0.619 nan 8.150 nan 0.000 0.486 99 S N 0.310 116.021 115.700 0.019 0.000 2.617 99 S HA 0.228 4.698 4.470 0.000 0.000 0.259 99 S C -0.054 174.559 174.600 0.022 0.000 1.301 99 S CA -0.419 57.793 58.200 0.020 0.000 0.984 99 S CB 0.034 63.245 63.200 0.018 0.000 0.954 99 S HN 0.646 nan 8.310 nan 0.000 0.572 100 E N 0.264 120.477 120.200 0.021 0.000 2.366 100 E HA 0.376 4.726 4.350 0.000 0.000 0.266 100 E C 1.145 177.754 176.600 0.015 0.000 1.015 100 E CA 0.639 57.052 56.400 0.021 0.000 0.906 100 E CB 0.335 30.044 29.700 0.015 0.000 0.979 100 E HN 1.006 nan 8.360 nan 0.000 0.443 101 G N 3.042 111.851 108.800 0.015 0.000 2.284 101 G HA2 -0.339 3.621 3.960 0.000 0.000 0.230 101 G HA3 -0.339 3.621 3.960 0.000 0.000 0.230 101 G C 1.224 176.133 174.900 0.014 0.000 1.021 101 G CA 0.328 45.433 45.100 0.009 0.000 0.619 101 G HN 0.536 nan 8.290 nan 0.000 0.510 102 T N 1.524 116.089 114.554 0.019 0.000 2.869 102 T HA 0.310 4.660 4.350 0.000 0.000 0.270 102 T C 2.090 176.803 174.700 0.021 0.000 1.082 102 T CA 2.040 64.152 62.100 0.019 0.000 1.123 102 T CB -0.684 68.196 68.868 0.021 0.000 0.856 102 T HN 2.300 nan 8.240 nan 0.000 0.499 103 G N 1.066 109.883 108.800 0.028 0.000 2.804 103 G HA2 -0.255 3.705 3.960 0.000 0.000 0.230 103 G HA3 -0.255 3.705 3.960 0.000 0.000 0.230 103 G C -0.359 174.559 174.900 0.030 0.000 1.386 103 G CA -0.279 44.840 45.100 0.032 0.000 0.875 103 G HN 0.649 nan 8.290 nan 0.000 0.557 104 I N 0.605 121.192 120.570 0.028 0.000 2.291 104 I HA 0.591 4.761 4.170 0.000 0.000 0.290 104 I C 0.186 176.306 176.117 0.006 0.000 1.050 104 I CA -1.123 60.184 61.300 0.012 0.000 1.245 104 I CB -0.016 37.990 38.000 0.011 0.000 1.405 104 I HN 0.413 nan 8.210 nan 0.000 0.478 105 I N 8.656 129.227 120.570 0.003 0.000 2.347 105 I HA 0.568 4.738 4.170 0.000 0.000 0.283 105 I C 0.080 176.195 176.117 -0.004 0.000 1.058 105 I CA -0.139 61.164 61.300 0.004 0.000 1.202 105 I CB 0.718 38.726 38.000 0.012 0.000 1.386 105 I HN 0.624 nan 8.210 nan 0.000 0.475 106 A N 4.087 126.901 122.820 -0.009 0.000 2.566 106 A HA 0.876 5.196 4.320 0.000 0.000 0.292 106 A C 0.263 177.837 177.584 -0.016 0.000 1.112 106 A CA -0.350 51.676 52.037 -0.019 0.000 0.707 106 A CB 1.085 20.067 19.000 -0.031 0.000 1.302 106 A HN 0.613 nan 8.150 nan 0.000 0.409 107 G N 0.158 108.945 108.800 -0.022 0.000 2.597 107 G HA2 0.402 4.362 3.960 0.000 0.000 0.194 107 G HA3 0.402 4.362 3.960 0.000 0.000 0.194 107 G C 1.031 175.924 174.900 -0.012 0.000 1.625 107 G CA 0.584 45.675 45.100 -0.015 0.000 1.050 107 G HN 1.359 nan 8.290 nan 0.000 0.531 108 G N -0.310 108.484 108.800 -0.009 0.000 2.713 108 G HA2 0.241 4.201 3.960 0.000 0.000 0.170 108 G HA3 0.241 4.201 3.960 0.000 0.000 0.170 108 G C 1.991 176.885 174.900 -0.010 0.000 1.724 108 G CA 1.825 46.922 45.100 -0.005 0.000 0.892 108 G HN 1.108 nan 8.290 nan 0.000 0.376 109 A N -0.708 122.106 122.820 -0.010 0.000 2.054 109 A HA -0.190 4.130 4.320 0.000 0.000 0.223 109 A C 2.462 180.028 177.584 -0.030 0.000 1.169 109 A CA 2.404 54.432 52.037 -0.016 0.000 0.655 109 A CB -0.498 18.491 19.000 -0.020 0.000 0.812 109 A HN 0.410 nan 8.150 nan 0.000 0.462 110 M N -0.269 119.310 119.600 -0.036 0.000 2.605 110 M HA -0.268 4.212 4.480 0.000 0.000 0.269 110 M C 2.428 178.704 176.300 -0.041 0.000 1.064 110 M CA 2.608 57.880 55.300 -0.047 0.000 1.078 110 M CB -1.285 31.286 32.600 -0.049 0.000 1.234 110 M HN 0.748 nan 8.290 nan 0.000 0.483 111 R N 0.593 121.075 120.500 -0.030 0.000 2.133 111 R HA -0.128 4.212 4.340 0.000 0.000 0.247 111 R C 2.082 178.370 176.300 -0.020 0.000 1.151 111 R CA 1.933 58.019 56.100 -0.023 0.000 0.971 111 R CB -1.115 29.177 30.300 -0.012 0.000 0.866 111 R HN 0.368 nan 8.270 nan 0.000 0.447 112 A N 1.894 124.705 122.820 -0.015 0.000 1.859 112 A HA -0.202 4.118 4.320 0.000 0.000 0.217 112 A C 2.545 180.123 177.584 -0.011 0.000 1.198 112 A CA 2.508 54.540 52.037 -0.008 0.000 0.629 112 A CB -1.013 17.986 19.000 -0.003 0.000 0.830 112 A HN 0.408 nan 8.150 nan 0.000 0.446 113 V N -1.594 118.308 119.914 -0.020 0.000 2.453 113 V HA -0.107 4.013 4.120 0.000 0.000 0.247 113 V C 2.227 178.299 176.094 -0.038 0.000 1.048 113 V CA 1.892 64.178 62.300 -0.023 0.000 1.049 113 V CB -0.734 31.067 31.823 -0.038 0.000 0.672 113 V HN 0.467 nan 8.190 nan 0.000 0.457 114 L N 0.324 121.518 121.223 -0.049 0.000 2.083 114 L HA -0.123 4.217 4.340 0.000 0.000 0.209 114 L C 3.000 179.828 176.870 -0.069 0.000 1.083 114 L CA 2.255 57.055 54.840 -0.066 0.000 0.752 114 L CB -0.654 41.365 42.059 -0.067 0.000 0.899 114 L HN 0.530 nan 8.230 nan 0.000 0.433 115 E N 0.713 120.887 120.200 -0.043 0.000 2.015 115 E HA -0.185 4.165 4.350 0.000 0.000 0.191 115 E C 2.117 178.698 176.600 -0.032 0.000 0.991 115 E CA 2.180 58.564 56.400 -0.028 0.000 0.802 115 E CB -0.100 29.600 29.700 -0.000 0.000 0.759 115 E HN 0.375 nan 8.360 nan 0.000 0.447 116 V N -0.431 119.472 119.914 -0.019 0.000 2.720 116 V HA -0.059 4.062 4.120 0.000 0.000 0.256 116 V C 2.443 178.521 176.094 -0.027 0.000 1.082 116 V CA 1.713 64.006 62.300 -0.012 0.000 1.101 116 V CB -1.215 30.608 31.823 0.000 0.000 0.693 116 V HN 0.311 nan 8.190 nan 0.000 0.479 117 A N 0.387 123.178 122.820 -0.049 0.000 2.066 117 A HA 0.381 4.701 4.320 0.000 0.000 0.218 117 A C 2.199 179.726 177.584 -0.095 0.000 1.157 117 A CA 1.476 53.477 52.037 -0.062 0.000 0.670 117 A CB -0.677 18.281 19.000 -0.071 0.000 0.804 117 A HN 1.676 nan 8.150 nan 0.000 0.453 118 G N -2.293 106.422 108.800 -0.142 0.000 2.184 118 G HA2 -0.145 3.816 3.960 0.000 0.000 0.206 118 G HA3 -0.145 3.816 3.960 0.000 0.000 0.206 118 G C 0.095 174.665 174.900 -0.550 0.000 0.995 118 G CA -0.060 44.897 45.100 -0.239 0.000 0.651 118 G HN 0.784 nan 8.290 nan 0.000 0.511 119 V N 1.755 121.430 119.914 -0.399 0.000 2.614 119 V HA 0.488 4.608 4.120 0.000 0.000 0.291 119 V C 1.255 177.082 176.094 -0.446 0.000 1.049 119 V CA -0.001 62.069 62.300 -0.383 0.000 1.038 119 V CB 1.303 33.016 31.823 -0.184 0.000 0.980 119 V HN 0.358 nan 8.190 nan 0.000 0.481 120 H N 1.765 120.824 119.070 -0.019 0.000 2.926 120 H HA 0.279 4.835 4.556 0.000 0.000 0.249 120 H C -0.121 175.198 175.328 -0.015 0.000 0.963 120 H CA 0.009 56.048 56.048 -0.015 0.000 1.158 120 H CB 0.737 30.492 29.762 -0.011 0.000 1.445 120 H HN 0.528 nan 8.280 nan 0.000 0.452 121 N N 1.746 120.494 118.700 0.080 0.000 2.576 121 N HA 0.336 5.076 4.740 0.000 0.000 0.269 121 N C -0.890 174.621 175.510 0.002 0.000 1.058 121 N CA -0.107 52.968 53.050 0.041 0.000 0.860 121 N CB 2.887 41.402 38.487 0.047 0.000 1.249 121 N HN -0.029 nan 8.380 nan 0.000 0.525 122 V N -0.683 119.225 119.914 -0.010 0.000 2.752 122 V HA 0.459 4.580 4.120 0.000 0.000 0.302 122 V C -0.388 175.694 176.094 -0.020 0.000 1.133 122 V CA -1.184 61.097 62.300 -0.032 0.000 0.919 122 V CB 1.409 33.194 31.823 -0.064 0.000 1.026 122 V HN 0.273 nan 8.190 nan 0.000 0.429 123 L N 1.748 122.965 121.223 -0.010 0.000 3.029 123 L HA 0.932 5.272 4.340 0.000 0.000 0.231 123 L C 0.757 177.644 176.870 0.027 0.000 1.327 123 L CA -0.559 54.290 54.840 0.016 0.000 1.166 123 L CB -0.386 41.697 42.059 0.039 0.000 1.532 123 L HN 0.839 nan 8.230 nan 0.000 0.473 124 A N 0.983 123.793 122.820 -0.017 0.000 2.351 124 A HA 0.688 5.008 4.320 0.000 0.000 0.257 124 A C 0.278 177.865 177.584 0.005 0.000 1.087 124 A CA -0.228 51.793 52.037 -0.026 0.000 0.798 124 A CB 0.674 19.614 19.000 -0.101 0.000 1.033 124 A HN 0.458 nan 8.150 nan 0.000 0.488 125 K N 0.698 121.113 120.400 0.025 0.000 2.581 125 K HA 0.643 4.963 4.320 0.000 0.000 0.249 125 K C -1.053 175.333 176.600 -0.357 0.000 0.966 125 K CA 0.294 56.525 56.287 -0.095 0.000 0.811 125 K CB 1.386 33.869 32.500 -0.030 0.000 1.223 125 K HN 1.047 nan 8.250 nan 0.000 0.438 126 A N 4.120 126.719 122.820 -0.367 0.000 2.337 126 A HA 0.822 5.142 4.320 0.000 0.000 0.329 126 A C -1.308 176.013 177.584 -0.439 0.000 1.146 126 A CA -0.647 51.098 52.037 -0.487 0.000 0.800 126 A CB 0.333 19.215 19.000 -0.196 0.000 1.220 126 A HN 0.714 nan 8.150 nan 0.000 0.472 127 Y N -0.301 120.019 120.300 0.035 0.000 2.698 127 Y HA 0.827 5.377 4.550 0.000 0.000 0.332 127 Y C 1.050 176.960 175.900 0.017 0.000 1.119 127 Y CA -0.653 57.458 58.100 0.019 0.000 1.109 127 Y CB 0.664 39.129 38.460 0.007 0.000 1.308 127 Y HN 1.591 nan 8.280 nan 0.000 0.499 128 G N 0.420 109.354 108.800 0.222 0.000 2.848 128 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 128 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 128 G C -0.411 174.538 174.900 0.082 0.000 1.374 128 G CA -0.189 44.986 45.100 0.124 0.000 0.982 128 G HN 0.993 nan 8.290 nan 0.000 0.563 129 S N 0.975 116.715 115.700 0.067 0.000 2.545 129 S HA 0.543 5.013 4.470 0.000 0.000 0.275 129 S C 1.549 176.175 174.600 0.043 0.000 1.299 129 S CA 1.079 59.308 58.200 0.049 0.000 1.048 129 S CB 1.120 64.347 63.200 0.044 0.000 0.938 129 S HN 1.719 nan 8.310 nan 0.000 0.496 130 T N 1.379 115.955 114.554 0.037 0.000 3.069 130 T HA 0.167 4.517 4.350 0.000 0.000 0.252 130 T C 0.514 175.229 174.700 0.026 0.000 1.053 130 T CA -0.296 61.821 62.100 0.029 0.000 0.964 130 T CB -0.648 68.238 68.868 0.029 0.000 1.005 130 T HN 0.649 nan 8.240 nan 0.000 0.532 131 N N 3.912 122.630 118.700 0.031 0.000 2.359 131 N HA 0.037 4.777 4.740 0.000 0.000 0.261 131 N C -0.865 174.663 175.510 0.029 0.000 1.267 131 N CA -1.011 52.060 53.050 0.035 0.000 0.864 131 N CB 0.886 39.397 38.487 0.039 0.000 1.063 131 N HN 0.032 nan 8.380 nan 0.000 0.474 132 P HA -0.183 nan 4.420 nan 0.000 0.212 132 P C 1.327 178.645 177.300 0.030 0.000 1.180 132 P CA 1.278 64.397 63.100 0.031 0.000 0.906 132 P CB 0.010 31.740 31.700 0.050 0.000 0.782 133 I N 0.342 120.962 120.570 0.083 0.000 2.285 133 I HA -0.285 3.885 4.170 0.000 0.000 0.253 133 I C 2.268 178.371 176.117 -0.023 0.000 1.104 133 I CA 1.714 63.074 61.300 0.101 0.000 1.372 133 I CB -1.075 36.998 38.000 0.122 0.000 1.057 133 I HN 0.054 nan 8.210 nan 0.000 0.431 134 N N -0.531 118.151 118.700 -0.030 0.000 2.428 134 N HA 0.064 4.804 4.740 0.000 0.000 0.181 134 N C 2.042 177.494 175.510 -0.097 0.000 1.028 134 N CA 0.822 53.834 53.050 -0.063 0.000 0.877 134 N CB -0.148 38.368 38.487 0.048 0.000 1.064 134 N HN 0.140 nan 8.380 nan 0.000 0.434 135 V N 1.983 121.866 119.914 -0.051 0.000 2.250 135 V HA -0.242 3.878 4.120 0.000 0.000 0.253 135 V C 2.516 178.539 176.094 -0.119 0.000 1.065 135 V CA 1.874 64.139 62.300 -0.059 0.000 1.039 135 V CB -0.748 31.052 31.823 -0.037 0.000 0.647 135 V HN 0.129 nan 8.190 nan 0.000 0.446 136 V N 0.082 119.905 119.914 -0.151 0.000 2.252 136 V HA -0.357 3.763 4.120 0.000 0.000 0.249 136 V C 2.591 178.462 176.094 -0.370 0.000 1.056 136 V CA 2.873 65.040 62.300 -0.221 0.000 1.022 136 V CB -0.619 31.079 31.823 -0.209 0.000 0.641 136 V HN 0.569 nan 8.190 nan 0.000 0.445 137 R N -0.543 119.632 120.500 -0.541 0.000 2.170 137 R HA -0.155 4.185 4.340 0.000 0.000 0.242 137 R C 2.150 178.232 176.300 -0.363 0.000 1.145 137 R CA 1.678 57.368 56.100 -0.684 0.000 0.984 137 R CB -0.470 29.337 30.300 -0.822 0.000 0.869 137 R HN 0.689 nan 8.270 nan 0.000 0.455 138 A N -0.426 122.264 122.820 -0.216 0.000 1.855 138 A HA -0.068 4.252 4.320 0.000 0.000 0.213 138 A C 2.105 179.631 177.584 -0.097 0.000 1.195 138 A CA 1.649 53.637 52.037 -0.082 0.000 0.610 138 A CB -0.827 18.160 19.000 -0.023 0.000 0.837 138 A HN 0.386 nan 8.150 nan 0.000 0.444 139 T N 0.898 115.380 114.554 -0.119 0.000 2.624 139 T HA -0.216 4.134 4.350 0.000 0.000 0.268 139 T C 1.805 176.438 174.700 -0.112 0.000 1.041 139 T CA 1.843 63.877 62.100 -0.111 0.000 1.159 139 T CB -0.588 68.214 68.868 -0.110 0.000 0.863 139 T HN 0.389 nan 8.240 nan 0.000 0.434 140 I N 1.430 121.917 120.570 -0.138 0.000 2.091 140 I HA -0.247 3.923 4.170 0.000 0.000 0.239 140 I C 2.736 178.806 176.117 -0.078 0.000 1.061 140 I CA 1.837 63.072 61.300 -0.109 0.000 1.317 140 I CB -0.511 37.402 38.000 -0.146 0.000 1.031 140 I HN 0.381 nan 8.210 nan 0.000 0.401 141 D N 1.115 121.467 120.400 -0.081 0.000 2.127 141 D HA -0.224 4.416 4.640 0.000 0.000 0.190 141 D C 2.114 178.391 176.300 -0.037 0.000 1.000 141 D CA 2.209 56.187 54.000 -0.037 0.000 0.839 141 D CB -0.365 40.429 40.800 -0.010 0.000 0.955 141 D HN 0.386 nan 8.370 nan 0.000 0.446 142 G N 1.250 110.019 108.800 -0.051 0.000 2.469 142 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 142 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 142 G C 2.097 176.943 174.900 -0.089 0.000 1.150 142 G CA 0.703 45.764 45.100 -0.065 0.000 0.763 142 G HN 0.386 nan 8.290 nan 0.000 0.561 143 L N 0.309 121.477 121.223 -0.092 0.000 2.187 143 L HA -0.103 4.237 4.340 0.000 0.000 0.213 143 L C 2.761 179.584 176.870 -0.078 0.000 1.100 143 L CA 1.298 56.079 54.840 -0.099 0.000 0.765 143 L CB -0.253 41.755 42.059 -0.084 0.000 0.904 143 L HN 0.419 nan 8.230 nan 0.000 0.437 144 E N -0.889 119.280 120.200 -0.051 0.000 2.435 144 E HA -0.086 4.264 4.350 0.000 0.000 0.195 144 E C 1.459 178.045 176.600 -0.022 0.000 1.029 144 E CA 0.136 56.519 56.400 -0.028 0.000 0.865 144 E CB 0.030 29.724 29.700 -0.010 0.000 0.833 144 E HN 0.520 nan 8.360 nan 0.000 0.510 145 N N 1.656 120.334 118.700 -0.037 0.000 2.173 145 N HA -0.030 4.710 4.740 0.000 0.000 0.184 145 N C 1.137 176.642 175.510 -0.009 0.000 1.025 145 N CA 0.509 53.550 53.050 -0.015 0.000 0.852 145 N CB -0.145 38.331 38.487 -0.017 0.000 0.998 145 N HN 0.288 nan 8.380 nan 0.000 0.427 146 M N 2.436 121.968 119.600 -0.112 0.000 2.751 146 M HA 0.027 4.507 4.480 0.000 0.000 0.374 146 M C -0.986 175.351 176.300 0.060 0.000 1.801 146 M CA -0.008 55.177 55.300 -0.191 0.000 1.188 146 M CB -1.043 31.311 32.600 -0.410 0.000 2.134 146 M HN -0.036 nan 8.290 nan 0.000 0.470 147 N N 2.552 121.399 118.700 0.245 0.000 2.520 147 N HA 0.287 5.027 4.740 0.000 0.000 0.273 147 N C -0.051 175.539 175.510 0.133 0.000 1.155 147 N CA -0.477 52.657 53.050 0.140 0.000 0.967 147 N CB 0.866 39.412 38.487 0.099 0.000 1.092 147 N HN 0.764 nan 8.380 nan 0.000 0.457 148 S N 2.068 117.808 115.700 0.068 0.000 2.550 148 S HA -0.005 4.465 4.470 0.000 0.000 0.285 148 S C -1.042 173.585 174.600 0.044 0.000 1.326 148 S CA -0.793 57.437 58.200 0.050 0.000 1.037 148 S CB 0.435 63.651 63.200 0.027 0.000 0.838 148 S HN 0.625 nan 8.310 nan 0.000 0.519 149 P HA -0.151 nan 4.420 nan 0.000 0.217 149 P C 1.125 178.428 177.300 0.004 0.000 1.150 149 P CA 1.445 64.556 63.100 0.017 0.000 0.832 149 P CB -0.092 31.620 31.700 0.020 0.000 0.787 150 E N -1.389 118.816 120.200 0.008 0.000 2.442 150 E HA -0.015 4.335 4.350 0.000 0.000 0.195 150 E C 1.883 178.485 176.600 0.004 0.000 1.030 150 E CA 0.239 56.642 56.400 0.004 0.000 0.869 150 E CB -0.809 28.895 29.700 0.005 0.000 0.857 150 E HN 0.082 nan 8.360 nan 0.000 0.505 151 M N 1.588 121.193 119.600 0.008 0.000 2.159 151 M HA -0.080 4.400 4.480 0.000 0.000 0.263 151 M C 2.167 178.469 176.300 0.003 0.000 1.063 151 M CA 0.775 56.081 55.300 0.009 0.000 1.110 151 M CB -0.573 32.038 32.600 0.018 0.000 1.374 151 M HN 0.013 nan 8.290 nan 0.000 0.411 152 V N 0.333 120.244 119.914 -0.005 0.000 2.287 152 V HA -0.277 3.843 4.120 0.000 0.000 0.248 152 V C 2.610 178.698 176.094 -0.010 0.000 1.053 152 V CA 1.927 64.218 62.300 -0.014 0.000 1.027 152 V CB -1.732 30.071 31.823 -0.033 0.000 0.646 152 V HN 0.543 nan 8.190 nan 0.000 0.447 153 A N -0.100 122.715 122.820 -0.008 0.000 1.972 153 A HA -0.057 4.263 4.320 0.000 0.000 0.219 153 A C 2.424 180.006 177.584 -0.003 0.000 1.169 153 A CA 1.961 53.995 52.037 -0.006 0.000 0.635 153 A CB -0.710 18.288 19.000 -0.004 0.000 0.810 153 A HN 0.584 nan 8.150 nan 0.000 0.446 154 A N 0.150 122.970 122.820 -0.000 0.000 1.877 154 A HA -0.179 4.141 4.320 0.000 0.000 0.216 154 A C 2.089 179.674 177.584 0.001 0.000 1.186 154 A CA 1.911 53.949 52.037 0.001 0.000 0.620 154 A CB -0.465 18.537 19.000 0.004 0.000 0.822 154 A HN 0.551 nan 8.150 nan 0.000 0.443 155 K N -0.163 120.237 120.400 0.001 0.000 1.991 155 K HA -0.183 4.137 4.320 0.000 0.000 0.212 155 K C 1.893 178.492 176.600 -0.000 0.000 1.049 155 K CA 1.905 58.193 56.287 0.001 0.000 0.932 155 K CB -0.213 32.287 32.500 -0.000 0.000 0.717 155 K HN 0.724 nan 8.250 nan 0.000 0.441 156 R N -1.047 119.451 120.500 -0.003 0.000 2.261 156 R HA 0.437 4.777 4.340 0.000 0.000 0.116 156 R C 1.551 177.849 176.300 -0.003 0.000 1.533 156 R CA -0.205 55.893 56.100 -0.003 0.000 1.423 156 R CB -1.007 29.290 30.300 -0.005 0.000 1.225 156 R HN 0.171 nan 8.270 nan 0.000 0.476 157 G N 0.860 109.658 108.800 -0.004 0.000 2.952 157 G HA2 -0.464 3.496 3.960 0.000 0.000 0.346 157 G HA3 -0.464 3.496 3.960 0.000 0.000 0.346 157 G C -0.358 174.541 174.900 -0.002 0.000 1.191 157 G CA 1.450 46.548 45.100 -0.003 0.000 0.961 157 G HN 0.742 nan 8.290 nan 0.000 0.588 158 K N 0.000 120.399 120.400 -0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 158 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543