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 3ofy_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 0.005 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 0.005 0.000 0.812 10 L N 3.156 124.382 121.223 0.004 0.000 2.360 10 L HA 0.442 4.782 4.340 0.000 0.000 0.265 10 L C -0.812 176.061 176.870 0.005 0.000 1.066 10 L CA -0.185 54.656 54.840 0.002 0.000 0.929 10 L CB 0.612 42.671 42.059 -0.000 0.000 1.306 10 L HN -0.045 nan 8.230 nan 0.000 0.434 11 Q N 3.629 123.433 119.800 0.007 0.000 2.307 11 Q HA 0.140 4.480 4.340 0.000 0.000 0.261 11 Q C -0.495 175.510 176.000 0.009 0.000 1.051 11 Q CA 0.238 56.047 55.803 0.010 0.000 0.911 11 Q CB 1.007 29.753 28.738 0.013 0.000 1.227 11 Q HN 0.546 nan 8.270 nan 0.000 0.418 12 E N 2.767 122.971 120.200 0.008 0.000 2.437 12 E HA 0.157 4.508 4.350 0.000 0.000 0.238 12 E C -1.127 175.477 176.600 0.007 0.000 0.969 12 E CA -0.451 55.953 56.400 0.006 0.000 0.759 12 E CB 0.615 30.315 29.700 0.000 0.000 1.283 12 E HN 0.025 nan 8.360 nan 0.000 0.416 13 K N 3.939 124.347 120.400 0.013 0.000 2.394 13 K HA 0.286 4.606 4.320 0.000 0.000 0.260 13 K C -1.012 175.597 176.600 0.015 0.000 0.967 13 K CA -1.056 55.239 56.287 0.013 0.000 0.855 13 K CB 1.057 33.566 32.500 0.015 0.000 1.101 13 K HN 0.473 nan 8.250 nan 0.000 0.433 14 L N 5.314 126.542 121.223 0.008 0.000 2.380 14 L HA 0.307 4.648 4.340 0.000 0.000 0.273 14 L C 0.613 177.489 176.870 0.009 0.000 1.138 14 L CA 0.662 55.505 54.840 0.006 0.000 0.832 14 L CB 0.457 42.514 42.059 -0.004 0.000 1.124 14 L HN 0.802 nan 8.230 nan 0.000 0.454 15 I N 3.002 123.579 120.570 0.012 0.000 3.366 15 I HA 0.424 4.594 4.170 0.000 0.000 0.267 15 I C 0.377 176.500 176.117 0.011 0.000 1.149 15 I CA 0.501 61.808 61.300 0.012 0.000 1.436 15 I CB 0.405 38.416 38.000 0.018 0.000 1.379 15 I HN 0.742 nan 8.210 nan 0.000 0.460 16 A N 0.194 123.020 122.820 0.010 0.000 2.589 16 A HA 0.638 4.958 4.320 0.000 0.000 0.296 16 A C -1.673 175.916 177.584 0.008 0.000 1.062 16 A CA -0.339 51.707 52.037 0.015 0.000 0.686 16 A CB 1.997 21.011 19.000 0.024 0.000 1.282 16 A HN -0.077 nan 8.150 nan 0.000 0.404 17 V N 3.208 123.138 119.914 0.027 0.000 2.498 17 V HA 0.579 4.699 4.120 0.000 0.000 0.283 17 V C -1.374 174.776 176.094 0.093 0.000 1.015 17 V CA -0.561 61.766 62.300 0.045 0.000 0.867 17 V CB 1.061 32.911 31.823 0.044 0.000 1.025 17 V HN 1.169 nan 8.190 nan 0.000 0.441 18 N N 4.941 123.694 118.700 0.087 0.000 2.563 18 N HA 0.571 5.311 4.740 0.000 0.000 0.288 18 N C -0.551 174.990 175.510 0.052 0.000 1.246 18 N CA -0.983 52.115 53.050 0.080 0.000 0.946 18 N CB 0.864 39.378 38.487 0.046 0.000 1.213 18 N HN 0.666 nan 8.380 nan 0.000 0.578 19 R N 0.804 121.259 120.500 -0.075 0.000 2.358 19 R HA 0.409 4.749 4.340 0.000 0.000 0.309 19 R C -0.510 175.643 176.300 -0.245 0.000 1.026 19 R CA -0.670 55.216 56.100 -0.357 0.000 0.909 19 R CB 0.313 30.260 30.300 -0.589 0.000 1.153 19 R HN 0.603 nan 8.270 nan 0.000 0.515 20 V N 0.995 120.802 119.914 -0.179 0.000 3.556 20 V HA 0.653 4.773 4.120 0.000 0.000 0.292 20 V C -0.257 175.765 176.094 -0.121 0.000 1.030 20 V CA -0.388 61.854 62.300 -0.097 0.000 1.009 20 V CB 1.635 33.446 31.823 -0.021 0.000 1.242 20 V HN 0.684 nan 8.190 nan 0.000 0.431 21 S N 0.399 116.051 115.700 -0.080 0.000 2.548 21 S HA 0.614 5.084 4.470 0.000 0.000 0.276 21 S C -1.001 173.567 174.600 -0.054 0.000 1.129 21 S CA -0.789 57.357 58.200 -0.089 0.000 0.931 21 S CB 1.495 64.632 63.200 -0.105 0.000 1.068 21 S HN 1.230 nan 8.310 nan 0.000 0.480 22 K N 2.420 122.789 120.400 -0.052 0.000 2.427 22 K HA 0.670 4.990 4.320 0.000 0.000 0.252 22 K C -1.220 175.355 176.600 -0.043 0.000 0.931 22 K CA -0.438 55.830 56.287 -0.031 0.000 0.793 22 K CB 1.882 34.378 32.500 -0.006 0.000 1.211 22 K HN 0.629 nan 8.250 nan 0.000 0.426 23 T N 2.237 116.771 114.554 -0.034 0.000 2.888 23 T HA 0.556 4.906 4.350 0.000 0.000 0.284 23 T C -0.639 174.047 174.700 -0.023 0.000 1.017 23 T CA -0.698 61.379 62.100 -0.039 0.000 1.022 23 T CB 1.478 70.323 68.868 -0.039 0.000 1.013 23 T HN 0.529 nan 8.240 nan 0.000 0.465 24 V N 0.703 120.603 119.914 -0.022 0.000 3.165 24 V HA 0.574 4.694 4.120 0.000 0.000 0.309 24 V C 1.205 177.293 176.094 -0.010 0.000 1.267 24 V CA -1.153 61.141 62.300 -0.010 0.000 1.067 24 V CB 1.852 33.675 31.823 -0.001 0.000 1.082 24 V HN 0.821 nan 8.190 nan 0.000 0.451 25 K N 0.332 120.730 120.400 -0.003 0.000 2.286 25 K HA -0.000 4.320 4.320 0.000 0.000 0.203 25 K C 1.418 178.017 176.600 -0.003 0.000 1.045 25 K CA 2.330 58.615 56.287 -0.002 0.000 0.935 25 K CB -0.637 31.864 32.500 0.002 0.000 0.737 25 K HN 1.042 nan 8.250 nan 0.000 0.460 26 G N -0.134 108.665 108.800 -0.002 0.000 2.595 26 G HA2 0.404 4.364 3.960 0.000 0.000 0.213 26 G HA3 0.404 4.364 3.960 0.000 0.000 0.213 26 G C 0.543 175.435 174.900 -0.012 0.000 1.141 26 G CA 0.217 45.316 45.100 -0.000 0.000 0.806 26 G HN 0.691 nan 8.290 nan 0.000 0.530 27 G N -0.592 108.193 108.800 -0.025 0.000 2.439 27 G HA2 0.202 4.162 3.960 0.000 0.000 0.186 27 G HA3 0.202 4.162 3.960 0.000 0.000 0.186 27 G C -0.841 174.015 174.900 -0.074 0.000 1.260 27 G CA -0.305 44.766 45.100 -0.048 0.000 1.020 27 G HN 0.380 nan 8.290 nan 0.000 0.470 28 R N -0.299 120.128 120.500 -0.122 0.000 2.583 28 R HA 0.733 5.073 4.340 0.000 0.000 0.268 28 R C 0.143 176.297 176.300 -0.243 0.000 1.101 28 R CA -0.360 55.635 56.100 -0.175 0.000 1.180 28 R CB 0.729 30.900 30.300 -0.216 0.000 1.128 28 R HN 0.516 nan 8.270 nan 0.000 0.568 29 I N -0.694 119.726 120.570 -0.250 0.000 4.701 29 I HA 0.329 4.499 4.170 0.000 0.000 0.198 29 I C -0.135 175.670 176.117 -0.521 0.000 1.312 29 I CA -0.409 60.758 61.300 -0.221 0.000 1.480 29 I CB 0.653 38.638 38.000 -0.025 0.000 1.461 29 I HN 0.659 nan 8.210 nan 0.000 0.513 30 F N -0.402 119.531 119.950 -0.028 0.000 1.952 30 F HA 0.250 4.777 4.527 0.000 0.000 0.219 30 F C 0.023 175.738 175.800 -0.143 0.000 1.272 30 F CA 0.494 58.455 58.000 -0.065 0.000 1.255 30 F CB -0.590 38.442 39.000 0.054 0.000 1.971 30 F HN 0.321 nan 8.300 nan 0.000 0.130 31 S N 1.169 117.015 115.700 0.243 0.000 3.223 31 S HA -0.205 4.265 4.470 0.000 0.000 0.856 31 S C -0.909 173.682 174.600 -0.014 0.000 1.073 31 S CA -0.364 57.938 58.200 0.172 0.000 1.177 31 S CB -2.204 61.060 63.200 0.107 0.000 0.847 31 S HN 0.310 nan 8.310 nan 0.000 0.266 32 F N 0.759 120.745 119.950 0.060 0.000 2.613 32 F HA 0.865 5.392 4.527 0.000 0.000 0.342 32 F C 1.075 176.875 175.800 -0.000 0.000 1.066 32 F CA -0.703 57.316 58.000 0.032 0.000 1.002 32 F CB 2.338 41.348 39.000 0.017 0.000 1.319 32 F HN 0.727 nan 8.300 nan 0.000 0.495 33 T N 0.790 115.443 114.554 0.166 0.000 3.109 33 T HA 0.671 5.021 4.350 0.000 0.000 0.311 33 T C -1.578 173.042 174.700 -0.134 0.000 1.011 33 T CA -0.462 61.616 62.100 -0.038 0.000 1.026 33 T CB 0.779 69.650 68.868 0.004 0.000 1.047 33 T HN 0.795 nan 8.240 nan 0.000 0.448 34 A N 4.963 127.629 122.820 -0.256 0.000 2.318 34 A HA 0.810 5.130 4.320 0.000 0.000 0.324 34 A C -0.953 176.460 177.584 -0.284 0.000 1.170 34 A CA -0.716 51.203 52.037 -0.196 0.000 0.810 34 A CB 1.050 19.989 19.000 -0.103 0.000 1.198 34 A HN 0.734 nan 8.150 nan 0.000 0.484 35 L N 3.707 124.850 121.223 -0.134 0.000 2.305 35 L HA 0.718 5.058 4.340 0.000 0.000 0.284 35 L C -0.117 176.776 176.870 0.037 0.000 1.013 35 L CA 0.199 55.029 54.840 -0.017 0.000 0.819 35 L CB 1.165 43.260 42.059 0.061 0.000 1.227 35 L HN 1.033 nan 8.230 nan 0.000 0.417 36 T N 2.183 116.791 114.554 0.091 0.000 2.865 36 T HA 0.827 5.177 4.350 0.000 0.000 0.294 36 T C -0.688 174.089 174.700 0.129 0.000 1.119 36 T CA -0.599 61.546 62.100 0.075 0.000 1.007 36 T CB 2.257 71.142 68.868 0.029 0.000 1.225 36 T HN 0.284 nan 8.240 nan 0.000 0.515 37 V N 0.165 120.131 119.914 0.085 0.000 3.160 37 V HA 0.749 4.869 4.120 0.000 0.000 0.310 37 V C -0.013 176.109 176.094 0.047 0.000 1.181 37 V CA -0.712 61.644 62.300 0.094 0.000 1.047 37 V CB 1.664 33.539 31.823 0.087 0.000 1.068 37 V HN 0.988 nan 8.190 nan 0.000 0.441 38 V N -0.506 119.431 119.914 0.039 0.000 5.886 38 V HA 0.941 5.061 4.120 0.000 0.000 0.121 38 V C 0.593 176.696 176.094 0.015 0.000 1.034 38 V CA 0.249 62.559 62.300 0.017 0.000 1.307 38 V CB 0.375 32.199 31.823 0.003 0.000 2.430 38 V HN 1.697 nan 8.190 nan 0.000 0.319 39 G N 1.733 110.538 108.800 0.009 0.000 2.879 39 G HA2 -0.105 3.856 3.960 0.000 0.000 0.686 39 G HA3 -0.105 3.856 3.960 0.000 0.000 0.686 39 G C -0.254 174.647 174.900 0.002 0.000 1.115 39 G CA 0.221 45.324 45.100 0.005 0.000 0.770 39 G HN 0.785 nan 8.290 nan 0.000 0.601 40 D N 0.988 121.387 120.400 -0.001 0.000 2.129 40 D HA 0.383 5.023 4.640 0.000 0.000 0.220 40 D C 1.905 178.207 176.300 0.003 0.000 0.988 40 D CA 2.026 56.027 54.000 0.001 0.000 0.904 40 D CB -0.510 40.290 40.800 -0.000 0.000 1.018 40 D HN 1.960 nan 8.370 nan 0.000 0.444 41 G N -1.383 107.416 108.800 -0.002 0.000 4.080 41 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 41 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 41 G C 0.869 175.764 174.900 -0.008 0.000 0.843 41 G CA 0.051 45.150 45.100 -0.002 0.000 0.856 41 G HN 0.179 nan 8.290 nan 0.000 0.616 42 N N 0.689 119.386 118.700 -0.006 0.000 2.402 42 N HA 0.311 5.051 4.740 0.000 0.000 0.174 42 N C 1.521 177.022 175.510 -0.014 0.000 1.027 42 N CA 1.524 54.571 53.050 -0.006 0.000 0.891 42 N CB 0.555 39.042 38.487 -0.000 0.000 1.016 42 N HN 0.841 nan 8.380 nan 0.000 0.439 43 G N -0.167 108.623 108.800 -0.016 0.000 3.977 43 G HA2 0.031 3.991 3.960 0.000 0.000 0.224 43 G HA3 0.031 3.991 3.960 0.000 0.000 0.224 43 G C -0.392 174.501 174.900 -0.012 0.000 0.978 43 G CA -0.628 44.461 45.100 -0.019 0.000 1.222 43 G HN 0.044 nan 8.290 nan 0.000 0.696 44 R N -0.804 119.690 120.500 -0.010 0.000 2.771 44 R HA 0.869 5.209 4.340 0.000 0.000 0.274 44 R C -1.506 174.793 176.300 -0.002 0.000 0.987 44 R CA -0.871 55.226 56.100 -0.004 0.000 0.908 44 R CB 3.101 33.399 30.300 -0.003 0.000 1.213 44 R HN 0.447 nan 8.270 nan 0.000 0.468 45 V N -0.099 119.818 119.914 0.005 0.000 3.279 45 V HA 0.847 4.968 4.120 0.000 0.000 0.281 45 V C -1.782 174.329 176.094 0.028 0.000 1.601 45 V CA -0.159 62.151 62.300 0.015 0.000 1.044 45 V CB 2.345 34.178 31.823 0.018 0.000 1.205 45 V HN 0.925 nan 8.190 nan 0.000 0.464 46 G N 2.688 111.512 108.800 0.040 0.000 2.702 46 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 46 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 46 G C -1.505 173.439 174.900 0.074 0.000 1.463 46 G CA -0.080 45.046 45.100 0.043 0.000 0.890 46 G HN 1.698 nan 8.290 nan 0.000 0.534 47 F N 0.424 120.373 119.950 -0.002 0.000 2.457 47 F HA 0.935 5.462 4.527 0.000 0.000 0.330 47 F C 0.296 176.107 175.800 0.019 0.000 1.069 47 F CA -1.323 56.681 58.000 0.006 0.000 1.009 47 F CB 2.260 41.264 39.000 0.007 0.000 1.276 47 F HN 0.781 nan 8.300 nan 0.000 0.492 48 G N 0.901 109.702 108.800 0.001 0.000 2.668 48 G HA2 0.351 4.311 3.960 0.000 0.000 0.284 48 G HA3 0.351 4.311 3.960 0.000 0.000 0.284 48 G C -2.613 172.373 174.900 0.145 0.000 1.456 48 G CA -0.649 44.383 45.100 -0.114 0.000 1.214 48 G HN 0.879 nan 8.290 nan 0.000 0.568 49 Y N 2.545 122.900 120.300 0.091 0.000 2.365 49 Y HA 0.562 5.113 4.550 0.000 0.000 0.340 49 Y C 0.695 176.633 175.900 0.062 0.000 1.016 49 Y CA 0.303 58.485 58.100 0.136 0.000 1.196 49 Y CB 1.276 39.848 38.460 0.186 0.000 1.167 49 Y HN 0.624 nan 8.280 nan 0.000 0.509 50 G N 5.318 113.976 108.800 -0.237 0.000 2.537 50 G HA2 0.577 4.538 3.960 0.000 0.000 0.308 50 G HA3 0.577 4.538 3.960 0.000 0.000 0.308 50 G C -1.925 172.871 174.900 -0.173 0.000 1.237 50 G CA -1.013 44.020 45.100 -0.111 0.000 0.968 50 G HN 0.565 nan 8.290 nan 0.000 0.481 51 K N -0.401 119.988 120.400 -0.018 0.000 2.570 51 K HA 0.621 4.941 4.320 0.000 0.000 0.256 51 K C -1.304 175.334 176.600 0.064 0.000 0.939 51 K CA -0.508 55.799 56.287 0.035 0.000 0.833 51 K CB 1.772 34.349 32.500 0.127 0.000 1.318 51 K HN 1.115 nan 8.250 nan 0.000 0.433 52 A N 2.979 125.851 122.820 0.088 0.000 2.515 52 A HA 0.478 4.798 4.320 0.000 0.000 0.299 52 A C -0.397 177.277 177.584 0.151 0.000 1.179 52 A CA -0.748 51.342 52.037 0.088 0.000 0.656 52 A CB 1.188 20.213 19.000 0.041 0.000 1.306 52 A HN 0.800 nan 8.150 nan 0.000 0.459 53 R N 0.201 120.774 120.500 0.121 0.000 2.240 53 R HA 0.098 4.439 4.340 0.000 0.000 0.203 53 R C 0.208 176.595 176.300 0.144 0.000 1.011 53 R CA 1.350 57.550 56.100 0.168 0.000 1.007 53 R CB 0.106 30.460 30.300 0.090 0.000 0.911 53 R HN 0.771 nan 8.270 nan 0.000 0.468 54 E N -0.344 119.862 120.200 0.010 0.000 2.288 54 E HA 0.174 4.524 4.350 0.000 0.000 0.268 54 E C 0.403 176.857 176.600 -0.243 0.000 0.885 54 E CA -0.639 55.662 56.400 -0.164 0.000 0.767 54 E CB 1.944 31.562 29.700 -0.136 0.000 1.220 54 E HN -0.236 nan 8.360 nan 0.000 0.427 55 V N 1.470 121.095 119.914 -0.482 0.000 2.287 55 V HA -0.157 3.963 4.120 0.000 0.000 0.248 55 V C -0.753 175.228 176.094 -0.188 0.000 1.053 55 V CA 1.966 64.020 62.300 -0.410 0.000 1.027 55 V CB -1.782 29.747 31.823 -0.491 0.000 0.646 55 V HN 0.724 nan 8.190 nan 0.000 0.447 56 P HA -0.193 nan 4.420 nan 0.000 0.213 56 P C 1.807 179.062 177.300 -0.075 0.000 1.170 56 P CA 2.439 65.479 63.100 -0.100 0.000 0.893 56 P CB -0.213 31.432 31.700 -0.092 0.000 0.784 57 A N 0.698 123.475 122.820 -0.070 0.000 1.927 57 A HA -0.231 4.089 4.320 0.000 0.000 0.220 57 A C 2.548 180.110 177.584 -0.036 0.000 1.185 57 A CA 2.953 54.963 52.037 -0.045 0.000 0.639 57 A CB -1.685 17.293 19.000 -0.037 0.000 0.820 57 A HN 0.286 nan 8.150 nan 0.000 0.451 58 A N -0.222 122.574 122.820 -0.041 0.000 1.858 58 A HA -0.109 4.211 4.320 0.000 0.000 0.216 58 A C 2.209 179.764 177.584 -0.050 0.000 1.190 58 A CA 1.695 53.714 52.037 -0.029 0.000 0.617 58 A CB -0.642 18.354 19.000 -0.007 0.000 0.827 58 A HN 1.015 nan 8.150 nan 0.000 0.443 59 I N -1.044 119.493 120.570 -0.056 0.000 2.493 59 I HA -0.218 3.952 4.170 0.000 0.000 0.254 59 I C 2.315 178.407 176.117 -0.041 0.000 1.160 59 I CA 2.157 63.425 61.300 -0.053 0.000 1.445 59 I CB -0.129 37.841 38.000 -0.050 0.000 1.086 59 I HN 0.421 nan 8.210 nan 0.000 0.433 60 Q N 1.658 121.435 119.800 -0.039 0.000 1.993 60 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 60 Q C 2.122 178.106 176.000 -0.027 0.000 0.984 60 Q CA 2.180 57.964 55.803 -0.031 0.000 0.837 60 Q CB -0.299 28.421 28.738 -0.029 0.000 0.902 60 Q HN 0.462 nan 8.270 nan 0.000 0.423 61 K N -0.139 120.246 120.400 -0.025 0.000 2.074 61 K HA -0.199 4.121 4.320 0.000 0.000 0.209 61 K C 2.061 178.647 176.600 -0.022 0.000 1.048 61 K CA 1.285 57.561 56.287 -0.018 0.000 0.926 61 K CB -0.421 32.074 32.500 -0.009 0.000 0.713 61 K HN 0.347 nan 8.250 nan 0.000 0.444 62 A N 1.363 124.162 122.820 -0.036 0.000 1.883 62 A HA -0.205 4.115 4.320 0.000 0.000 0.217 62 A C 2.139 179.707 177.584 -0.025 0.000 1.186 62 A CA 1.598 53.614 52.037 -0.035 0.000 0.624 62 A CB -0.346 18.622 19.000 -0.053 0.000 0.822 62 A HN 0.130 nan 8.150 nan 0.000 0.444 63 M N -0.597 118.988 119.600 -0.025 0.000 2.067 63 M HA -0.084 4.396 4.480 0.000 0.000 0.260 63 M C 2.008 178.291 176.300 -0.028 0.000 1.069 63 M CA 1.370 56.657 55.300 -0.022 0.000 1.117 63 M CB -1.529 31.059 32.600 -0.020 0.000 1.334 63 M HN 0.376 nan 8.290 nan 0.000 0.407 64 E N 0.134 120.318 120.200 -0.026 0.000 2.118 64 E HA -0.203 4.147 4.350 0.000 0.000 0.195 64 E C 2.016 178.595 176.600 -0.036 0.000 0.992 64 E CA 1.189 57.573 56.400 -0.027 0.000 0.804 64 E CB -0.157 29.531 29.700 -0.021 0.000 0.741 64 E HN 0.176 nan 8.360 nan 0.000 0.458 65 K N 0.361 120.735 120.400 -0.042 0.000 2.228 65 K HA 0.104 4.424 4.320 0.000 0.000 0.202 65 K C 1.674 178.212 176.600 -0.103 0.000 1.051 65 K CA 0.940 57.189 56.287 -0.063 0.000 0.960 65 K CB -0.286 32.181 32.500 -0.055 0.000 0.743 65 K HN 0.055 nan 8.250 nan 0.000 0.458 66 A N 0.221 122.984 122.820 -0.094 0.000 1.929 66 A HA -0.081 4.239 4.320 0.000 0.000 0.216 66 A C 2.137 179.676 177.584 -0.074 0.000 1.176 66 A CA 1.373 53.344 52.037 -0.110 0.000 0.628 66 A CB -0.412 18.552 19.000 -0.059 0.000 0.816 66 A HN 0.238 nan 8.150 nan 0.000 0.444 67 R N 0.250 120.720 120.500 -0.050 0.000 2.119 67 R HA -0.139 4.201 4.340 0.000 0.000 0.246 67 R C 1.800 178.076 176.300 -0.041 0.000 1.146 67 R CA 1.735 57.813 56.100 -0.036 0.000 0.962 67 R CB -0.330 29.953 30.300 -0.028 0.000 0.863 67 R HN 0.631 nan 8.270 nan 0.000 0.442 68 R N 1.029 121.499 120.500 -0.052 0.000 2.244 68 R HA 0.019 4.359 4.340 0.000 0.000 0.111 68 R C 0.062 176.324 176.300 -0.064 0.000 0.601 68 R CA 0.161 56.230 56.100 -0.051 0.000 1.800 68 R CB -0.702 29.567 30.300 -0.052 0.000 0.620 68 R HN 0.402 nan 8.270 nan 0.000 0.671 69 N N 1.825 120.483 118.700 -0.070 0.000 3.054 69 N HA -0.215 4.525 4.740 0.000 0.000 0.305 69 N C -0.801 174.668 175.510 -0.067 0.000 1.084 69 N CA 0.970 53.975 53.050 -0.075 0.000 0.842 69 N CB -0.365 38.051 38.487 -0.118 0.000 0.953 69 N HN 0.307 nan 8.380 nan 0.000 0.625 70 M N 1.867 121.444 119.600 -0.038 0.000 2.238 70 M HA 0.354 4.835 4.480 0.000 0.000 0.350 70 M C 0.290 176.585 176.300 -0.008 0.000 1.138 70 M CA -0.995 54.292 55.300 -0.021 0.000 1.040 70 M CB 1.441 34.031 32.600 -0.016 0.000 1.639 70 M HN 0.292 nan 8.290 nan 0.000 0.451 71 I N 3.437 124.010 120.570 0.004 0.000 2.577 71 I HA 0.282 4.452 4.170 0.000 0.000 0.300 71 I C 0.082 176.203 176.117 0.008 0.000 0.990 71 I CA -0.181 61.126 61.300 0.011 0.000 1.283 71 I CB 0.933 38.947 38.000 0.025 0.000 1.411 71 I HN 0.565 nan 8.210 nan 0.000 0.515 72 N N 4.805 123.509 118.700 0.007 0.000 2.455 72 N HA 0.402 5.142 4.740 0.000 0.000 0.280 72 N C -1.500 174.014 175.510 0.006 0.000 1.055 72 N CA -0.184 52.869 53.050 0.005 0.000 0.961 72 N CB 1.142 39.632 38.487 0.005 0.000 1.121 72 N HN 0.315 nan 8.380 nan 0.000 0.476 73 V N 2.324 122.239 119.914 0.001 0.000 2.540 73 V HA 0.599 4.720 4.120 0.000 0.000 0.302 73 V C 0.671 176.763 176.094 -0.003 0.000 1.035 73 V CA -1.056 61.242 62.300 -0.003 0.000 0.873 73 V CB 1.183 32.999 31.823 -0.012 0.000 0.992 73 V HN 0.838 nan 8.190 nan 0.000 0.428 74 A N 4.838 127.659 122.820 0.002 0.000 2.307 74 A HA 0.717 5.037 4.320 0.000 0.000 0.271 74 A C -0.390 177.191 177.584 -0.005 0.000 1.188 74 A CA 0.116 52.157 52.037 0.006 0.000 0.810 74 A CB 0.256 19.269 19.000 0.022 0.000 1.123 74 A HN 1.023 nan 8.150 nan 0.000 0.509 75 L N -0.369 120.854 121.223 -0.000 0.000 4.834 75 L HA 0.167 4.507 4.340 0.000 0.000 0.241 75 L C -1.472 175.398 176.870 -0.000 0.000 1.063 75 L CA -0.131 54.703 54.840 -0.010 0.000 0.963 75 L CB 0.010 42.056 42.059 -0.020 0.000 1.648 75 L HN 1.064 nan 8.230 nan 0.000 0.392 76 N N 3.195 121.895 118.700 0.001 0.000 2.235 76 N HA 0.495 5.235 4.740 0.000 0.000 0.293 76 N C 0.440 175.953 175.510 0.005 0.000 1.083 76 N CA -0.453 52.602 53.050 0.007 0.000 0.801 76 N CB 1.682 40.179 38.487 0.016 0.000 1.559 76 N HN 0.696 nan 8.380 nan 0.000 0.472 77 N N 1.012 119.717 118.700 0.009 0.000 2.936 77 N HA -0.175 4.565 4.740 0.000 0.000 0.236 77 N C 0.440 175.959 175.510 0.014 0.000 0.930 77 N CA 1.803 54.860 53.050 0.012 0.000 0.966 77 N CB -1.124 37.371 38.487 0.013 0.000 1.090 77 N HN 1.033 nan 8.380 nan 0.000 0.592 78 G N -1.923 106.881 108.800 0.007 0.000 2.137 78 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 78 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 78 G C 0.098 174.991 174.900 -0.013 0.000 1.002 78 G CA 1.430 46.534 45.100 0.005 0.000 0.702 78 G HN 0.872 nan 8.290 nan 0.000 0.515 79 T N -1.251 113.292 114.554 -0.018 0.000 2.883 79 T HA 0.625 4.975 4.350 0.000 0.000 0.284 79 T C 0.865 175.537 174.700 -0.046 0.000 1.041 79 T CA -0.463 61.621 62.100 -0.027 0.000 1.007 79 T CB 1.130 69.992 68.868 -0.010 0.000 1.220 79 T HN 0.276 nan 8.240 nan 0.000 0.552 80 L N 1.855 123.043 121.223 -0.059 0.000 2.629 80 L HA 0.218 4.558 4.340 0.000 0.000 0.230 80 L C 1.116 177.933 176.870 -0.088 0.000 1.151 80 L CA 1.133 55.918 54.840 -0.091 0.000 0.924 80 L CB -1.337 40.646 42.059 -0.126 0.000 1.137 80 L HN 0.978 nan 8.230 nan 0.000 0.457 81 Q N 0.364 120.145 119.800 -0.031 0.000 1.751 81 Q HA -0.319 4.022 4.340 0.000 0.000 0.335 81 Q C 0.113 176.149 176.000 0.060 0.000 0.787 81 Q CA 2.199 58.017 55.803 0.025 0.000 0.953 81 Q CB -0.813 27.955 28.738 0.051 0.000 2.529 81 Q HN 0.807 nan 8.270 nan 0.000 0.675 82 H N 0.471 119.535 119.070 -0.009 0.000 2.710 82 H HA 0.761 5.317 4.556 0.000 0.000 0.361 82 H C -2.557 172.766 175.328 -0.009 0.000 1.175 82 H CA -1.927 54.122 56.048 0.003 0.000 1.206 82 H CB 1.356 31.128 29.762 0.017 0.000 1.750 82 H HN 0.299 nan 8.280 nan 0.000 0.553 83 P HA 0.084 nan 4.420 nan 0.000 0.268 83 P C -0.743 176.514 177.300 -0.072 0.000 1.205 83 P CA -0.066 63.020 63.100 -0.023 0.000 0.771 83 P CB 1.417 33.262 31.700 0.242 0.000 0.858 84 V N 2.200 122.009 119.914 -0.174 0.000 3.242 84 V HA 0.537 4.657 4.120 0.000 0.000 0.298 84 V C -1.278 174.829 176.094 0.022 0.000 1.352 84 V CA -0.830 61.429 62.300 -0.068 0.000 1.052 84 V CB 2.752 34.442 31.823 -0.222 0.000 1.101 84 V HN 0.631 nan 8.190 nan 0.000 0.446 85 K N 1.542 122.012 120.400 0.117 0.000 2.464 85 K HA 0.810 5.130 4.320 0.000 0.000 0.253 85 K C -0.652 176.006 176.600 0.097 0.000 0.933 85 K CA -0.042 56.348 56.287 0.171 0.000 0.801 85 K CB 2.126 34.776 32.500 0.250 0.000 1.271 85 K HN 1.061 nan 8.250 nan 0.000 0.430 86 G N 0.783 109.636 108.800 0.088 0.000 2.658 86 G HA2 0.744 4.704 3.960 0.000 0.000 0.292 86 G HA3 0.744 4.704 3.960 0.000 0.000 0.292 86 G C -1.287 173.660 174.900 0.079 0.000 1.320 86 G CA -0.727 44.412 45.100 0.066 0.000 0.933 86 G HN 0.612 nan 8.290 nan 0.000 0.476 87 V N -2.135 117.826 119.914 0.077 0.000 2.950 87 V HA 0.701 4.821 4.120 0.000 0.000 0.295 87 V C -1.522 174.643 176.094 0.118 0.000 1.297 87 V CA -0.990 61.359 62.300 0.082 0.000 0.962 87 V CB 1.586 33.444 31.823 0.057 0.000 1.081 87 V HN 1.179 nan 8.190 nan 0.000 0.432 88 H N 3.175 122.247 119.070 0.003 0.000 3.149 88 H HA 0.455 5.011 4.556 0.000 0.000 0.334 88 H C 0.690 176.013 175.328 -0.008 0.000 1.000 88 H CA 0.847 56.891 56.048 -0.007 0.000 1.415 88 H CB 2.301 32.048 29.762 -0.024 0.000 1.819 88 H HN 1.588 nan 8.280 nan 0.000 0.486 89 T N 1.843 116.191 114.554 -0.343 0.000 12.930 89 T HA -0.376 3.974 4.350 0.000 0.000 0.400 89 T C 1.709 176.388 174.700 -0.035 0.000 1.463 89 T CA 2.797 64.790 62.100 -0.178 0.000 2.252 89 T CB -1.625 67.152 68.868 -0.151 0.000 2.673 89 T HN 0.801 nan 8.240 nan 0.000 0.523 90 G N 1.684 110.494 108.800 0.017 0.000 2.545 90 G HA2 0.086 4.046 3.960 0.000 0.000 0.217 90 G HA3 0.086 4.046 3.960 0.000 0.000 0.217 90 G C 1.075 175.999 174.900 0.039 0.000 1.218 90 G CA 1.453 46.569 45.100 0.028 0.000 0.787 90 G HN 1.262 nan 8.290 nan 0.000 0.571 91 S N -0.372 115.361 115.700 0.056 0.000 2.632 91 S HA 0.647 5.117 4.470 0.000 0.000 0.271 91 S C -0.268 174.378 174.600 0.076 0.000 1.260 91 S CA -0.672 57.565 58.200 0.062 0.000 1.010 91 S CB 0.683 63.911 63.200 0.046 0.000 0.965 91 S HN 0.400 nan 8.310 nan 0.000 0.534 92 R N 1.247 121.810 120.500 0.104 0.000 2.575 92 R HA 0.650 4.990 4.340 0.000 0.000 0.293 92 R C -1.315 175.092 176.300 0.179 0.000 0.983 92 R CA -0.900 55.281 56.100 0.136 0.000 0.887 92 R CB 1.734 32.121 30.300 0.145 0.000 1.184 92 R HN 0.450 nan 8.270 nan 0.000 0.445 93 V N -0.580 119.430 119.914 0.160 0.000 2.789 93 V HA 0.715 4.836 4.120 0.000 0.000 0.311 93 V C -1.112 175.110 176.094 0.214 0.000 1.073 93 V CA -1.002 61.377 62.300 0.132 0.000 0.921 93 V CB 1.862 33.706 31.823 0.035 0.000 1.009 93 V HN 0.714 nan 8.190 nan 0.000 0.426 94 F N 6.074 126.051 119.950 0.044 0.000 2.507 94 F HA 0.912 5.439 4.527 0.000 0.000 0.325 94 F C -0.538 175.257 175.800 -0.008 0.000 1.116 94 F CA -0.966 57.070 58.000 0.059 0.000 0.930 94 F CB 2.116 41.218 39.000 0.170 0.000 1.146 94 F HN 0.765 nan 8.300 nan 0.000 0.447 95 M N 6.028 125.065 119.600 -0.938 0.000 2.386 95 M HA 0.457 4.937 4.480 0.000 0.000 0.293 95 M C -1.655 174.092 176.300 -0.922 0.000 1.120 95 M CA -0.821 54.021 55.300 -0.763 0.000 0.909 95 M CB 2.260 34.644 32.600 -0.360 0.000 1.661 95 M HN 0.561 nan 8.290 nan 0.000 0.452 96 Q N 3.531 122.953 119.800 -0.631 0.000 2.353 96 Q HA 0.567 4.907 4.340 0.000 0.000 0.268 96 Q C -2.718 173.177 176.000 -0.176 0.000 1.045 96 Q CA -1.654 53.931 55.803 -0.364 0.000 0.811 96 Q CB 3.295 31.950 28.738 -0.138 0.000 1.305 96 Q HN 0.416 nan 8.270 nan 0.000 0.447 97 P HA 0.083 nan 4.420 nan 0.000 0.265 97 P C -1.167 176.114 177.300 -0.031 0.000 1.222 97 P CA 0.147 63.205 63.100 -0.071 0.000 0.767 97 P CB 0.506 32.179 31.700 -0.044 0.000 0.801 98 A N 3.634 126.438 122.820 -0.028 0.000 2.304 98 A HA 0.409 4.729 4.320 0.000 0.000 0.301 98 A C 0.561 178.147 177.584 0.004 0.000 1.132 98 A CA -0.447 51.587 52.037 -0.005 0.000 0.819 98 A CB 0.403 19.400 19.000 -0.004 0.000 1.094 98 A HN 0.455 nan 8.150 nan 0.000 0.492 99 S N 0.529 116.236 115.700 0.012 0.000 2.564 99 S HA 0.244 4.714 4.470 0.000 0.000 0.278 99 S C 0.383 174.993 174.600 0.016 0.000 1.333 99 S CA -0.323 57.886 58.200 0.014 0.000 1.048 99 S CB 0.008 63.217 63.200 0.016 0.000 0.900 99 S HN 0.712 nan 8.310 nan 0.000 0.505 100 E N 1.230 121.441 120.200 0.019 0.000 2.516 100 E HA 0.222 4.572 4.350 0.000 0.000 0.270 100 E C 1.370 177.981 176.600 0.018 0.000 1.130 100 E CA 1.633 58.047 56.400 0.024 0.000 1.023 100 E CB -0.074 29.640 29.700 0.022 0.000 1.004 100 E HN 0.905 nan 8.360 nan 0.000 0.463 101 G N 0.343 109.154 108.800 0.018 0.000 2.168 101 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 101 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 101 G C 0.808 175.713 174.900 0.009 0.000 0.977 101 G CA 1.533 46.638 45.100 0.008 0.000 0.659 101 G HN 0.794 nan 8.290 nan 0.000 0.533 102 T N -3.554 111.009 114.554 0.016 0.000 3.051 102 T HA 0.502 4.852 4.350 0.000 0.000 0.254 102 T C 1.732 176.442 174.700 0.018 0.000 0.916 102 T CA 1.118 63.226 62.100 0.014 0.000 0.894 102 T CB 0.099 68.975 68.868 0.013 0.000 1.251 102 T HN 1.526 nan 8.240 nan 0.000 0.517 103 G N 1.840 110.656 108.800 0.027 0.000 2.785 103 G HA2 0.384 4.344 3.960 0.000 0.000 0.256 103 G HA3 0.384 4.344 3.960 0.000 0.000 0.256 103 G C 0.572 175.493 174.900 0.034 0.000 1.248 103 G CA 0.259 45.376 45.100 0.028 0.000 0.914 103 G HN 1.119 nan 8.290 nan 0.000 0.580 104 I N -1.983 118.599 120.570 0.020 0.000 5.780 104 I HA -0.179 3.991 4.170 0.000 0.000 0.126 104 I C 0.153 176.272 176.117 0.003 0.000 1.817 104 I CA -0.393 60.917 61.300 0.017 0.000 2.038 104 I CB -1.330 36.706 38.000 0.061 0.000 3.390 104 I HN 0.380 nan 8.210 nan 0.000 0.169 105 I N 2.277 122.842 120.570 -0.008 0.000 2.291 105 I HA 0.568 4.738 4.170 0.000 0.000 0.292 105 I C 0.767 176.868 176.117 -0.026 0.000 1.064 105 I CA 0.681 61.974 61.300 -0.012 0.000 1.269 105 I CB 0.329 38.325 38.000 -0.007 0.000 1.418 105 I HN 0.463 nan 8.210 nan 0.000 0.485 106 A N 4.904 127.708 122.820 -0.027 0.000 2.493 106 A HA 0.807 5.127 4.320 0.000 0.000 0.300 106 A C -0.335 177.227 177.584 -0.036 0.000 1.152 106 A CA -0.325 51.688 52.037 -0.040 0.000 0.643 106 A CB 0.501 19.471 19.000 -0.050 0.000 1.316 106 A HN 0.589 nan 8.150 nan 0.000 0.469 107 G N -1.165 107.609 108.800 -0.044 0.000 2.525 107 G HA2 0.474 4.434 3.960 0.000 0.000 0.287 107 G HA3 0.474 4.434 3.960 0.000 0.000 0.287 107 G C 1.074 175.957 174.900 -0.029 0.000 1.350 107 G CA 0.369 45.446 45.100 -0.038 0.000 1.039 107 G HN 1.586 nan 8.290 nan 0.000 0.513 108 G N -0.156 108.630 108.800 -0.024 0.000 2.511 108 G HA2 0.022 3.982 3.960 0.000 0.000 0.216 108 G HA3 0.022 3.982 3.960 0.000 0.000 0.216 108 G C 1.938 176.827 174.900 -0.018 0.000 1.218 108 G CA 2.129 47.220 45.100 -0.017 0.000 0.788 108 G HN 0.954 nan 8.290 nan 0.000 0.560 109 A N 0.101 122.907 122.820 -0.024 0.000 1.898 109 A HA 0.203 4.523 4.320 0.000 0.000 0.214 109 A C 2.456 180.018 177.584 -0.036 0.000 1.183 109 A CA 1.489 53.508 52.037 -0.029 0.000 0.622 109 A CB -0.322 18.654 19.000 -0.040 0.000 0.824 109 A HN 0.339 nan 8.150 nan 0.000 0.444 110 M N -0.898 118.676 119.600 -0.042 0.000 2.260 110 M HA -0.198 4.282 4.480 0.000 0.000 0.261 110 M C 2.204 178.480 176.300 -0.040 0.000 1.066 110 M CA 1.761 57.032 55.300 -0.048 0.000 1.082 110 M CB -0.496 32.071 32.600 -0.055 0.000 1.388 110 M HN 0.464 nan 8.290 nan 0.000 0.419 111 R N 1.163 121.645 120.500 -0.030 0.000 2.126 111 R HA -0.110 4.230 4.340 0.000 0.000 0.224 111 R C 2.080 178.370 176.300 -0.016 0.000 1.128 111 R CA 2.492 58.579 56.100 -0.021 0.000 0.895 111 R CB -1.202 29.091 30.300 -0.013 0.000 0.817 111 R HN 0.271 nan 8.270 nan 0.000 0.435 112 A N 0.080 122.894 122.820 -0.009 0.000 1.870 112 A HA -0.291 4.029 4.320 0.000 0.000 0.219 112 A C 2.416 179.998 177.584 -0.004 0.000 1.286 112 A CA 2.903 54.939 52.037 -0.001 0.000 0.682 112 A CB -1.529 17.474 19.000 0.005 0.000 0.844 112 A HN 0.302 nan 8.150 nan 0.000 0.460 113 V N -0.377 119.533 119.914 -0.006 0.000 2.285 113 V HA -0.388 3.733 4.120 0.000 0.000 0.260 113 V C 2.577 178.657 176.094 -0.023 0.000 1.089 113 V CA 2.599 64.894 62.300 -0.007 0.000 1.082 113 V CB -0.767 31.043 31.823 -0.021 0.000 0.681 113 V HN 0.561 nan 8.190 nan 0.000 0.452 114 L N -0.342 120.859 121.223 -0.036 0.000 2.034 114 L HA -0.130 4.210 4.340 0.000 0.000 0.203 114 L C 2.588 179.419 176.870 -0.066 0.000 1.074 114 L CA 1.876 56.681 54.840 -0.058 0.000 0.748 114 L CB -0.760 41.261 42.059 -0.063 0.000 0.905 114 L HN 0.538 nan 8.230 nan 0.000 0.439 115 E N 0.785 120.965 120.200 -0.032 0.000 2.510 115 E HA -0.159 4.191 4.350 0.000 0.000 0.202 115 E C 1.414 178.013 176.600 -0.001 0.000 1.072 115 E CA 1.366 57.764 56.400 -0.003 0.000 0.883 115 E CB 0.002 29.726 29.700 0.040 0.000 0.818 115 E HN 0.492 nan 8.360 nan 0.000 0.548 116 V N -4.144 115.759 119.914 -0.018 0.000 3.604 116 V HA 0.480 4.600 4.120 0.000 0.000 0.277 116 V C 1.937 178.018 176.094 -0.022 0.000 1.399 116 V CA 0.304 62.601 62.300 -0.006 0.000 1.034 116 V CB 0.619 32.446 31.823 0.007 0.000 0.824 116 V HN 0.238 nan 8.190 nan 0.000 0.439 117 A N 0.952 123.744 122.820 -0.046 0.000 2.030 117 A HA 0.573 4.893 4.320 0.000 0.000 0.215 117 A C 1.735 179.275 177.584 -0.073 0.000 1.164 117 A CA 1.012 53.021 52.037 -0.047 0.000 0.697 117 A CB -0.465 18.506 19.000 -0.048 0.000 0.827 117 A HN 1.933 nan 8.150 nan 0.000 0.457 118 G N -0.879 107.842 108.800 -0.132 0.000 2.978 118 G HA2 0.285 4.246 3.960 0.000 0.000 0.193 118 G HA3 0.285 4.246 3.960 0.000 0.000 0.193 118 G C -0.552 174.174 174.900 -0.291 0.000 1.038 118 G CA -0.248 44.733 45.100 -0.198 0.000 1.103 118 G HN 1.629 nan 8.290 nan 0.000 0.574 119 V N -2.002 117.625 119.914 -0.478 0.000 2.697 119 V HA 0.669 4.789 4.120 0.000 0.000 0.296 119 V C -0.135 175.665 176.094 -0.490 0.000 1.140 119 V CA -0.947 61.117 62.300 -0.395 0.000 0.921 119 V CB 0.955 32.660 31.823 -0.198 0.000 1.036 119 V HN 0.578 nan 8.190 nan 0.000 0.438 120 H N 2.953 122.010 119.070 -0.022 0.000 2.767 120 H HA 0.344 4.900 4.556 0.000 0.000 0.260 120 H C 0.697 176.013 175.328 -0.021 0.000 1.172 120 H CA 0.070 56.106 56.048 -0.020 0.000 1.048 120 H CB 0.539 30.292 29.762 -0.014 0.000 1.697 120 H HN 0.752 nan 8.280 nan 0.000 0.606 121 N N 0.986 119.699 118.700 0.021 0.000 2.660 121 N HA 0.128 4.868 4.740 0.000 0.000 0.316 121 N C -0.989 174.504 175.510 -0.028 0.000 1.774 121 N CA -0.036 53.018 53.050 0.008 0.000 0.946 121 N CB 1.087 39.574 38.487 0.000 0.000 1.322 121 N HN -0.037 nan 8.380 nan 0.000 0.492 122 V N 1.299 121.195 119.914 -0.030 0.000 2.459 122 V HA 0.480 4.600 4.120 0.000 0.000 0.295 122 V C -0.172 175.891 176.094 -0.053 0.000 1.029 122 V CA -0.662 61.601 62.300 -0.061 0.000 0.874 122 V CB 2.053 33.834 31.823 -0.071 0.000 0.985 122 V HN 0.301 nan 8.190 nan 0.000 0.438 123 L N 4.525 125.702 121.223 -0.077 0.000 2.356 123 L HA 0.937 5.277 4.340 0.000 0.000 0.277 123 L C -0.164 176.637 176.870 -0.116 0.000 0.996 123 L CA -0.345 54.459 54.840 -0.059 0.000 0.822 123 L CB 1.906 43.955 42.059 -0.017 0.000 1.256 123 L HN 0.773 nan 8.230 nan 0.000 0.413 124 A N 3.554 126.324 122.820 -0.083 0.000 2.566 124 A HA 0.700 5.020 4.320 0.000 0.000 0.297 124 A C -1.513 176.031 177.584 -0.067 0.000 1.059 124 A CA -0.673 51.298 52.037 -0.110 0.000 0.691 124 A CB 2.073 20.987 19.000 -0.143 0.000 1.282 124 A HN 0.599 nan 8.150 nan 0.000 0.401 125 K N 0.738 121.097 120.400 -0.068 0.000 2.328 125 K HA 0.782 5.102 4.320 0.000 0.000 0.246 125 K C -0.679 175.728 176.600 -0.322 0.000 0.955 125 K CA -0.454 55.696 56.287 -0.228 0.000 0.817 125 K CB 2.086 34.364 32.500 -0.371 0.000 1.208 125 K HN 1.109 nan 8.250 nan 0.000 0.432 126 A N 3.850 126.487 122.820 -0.304 0.000 2.654 126 A HA 0.355 4.675 4.320 0.000 0.000 0.345 126 A C -1.122 176.356 177.584 -0.176 0.000 1.368 126 A CA -0.597 51.327 52.037 -0.188 0.000 0.895 126 A CB -0.256 18.692 19.000 -0.086 0.000 1.143 126 A HN 0.659 nan 8.150 nan 0.000 0.490 127 Y N 1.307 121.633 120.300 0.044 0.000 2.220 127 Y HA 0.438 4.988 4.550 0.000 0.000 0.347 127 Y C 1.686 177.599 175.900 0.022 0.000 1.311 127 Y CA 1.004 59.121 58.100 0.029 0.000 1.593 127 Y CB 0.273 38.749 38.460 0.026 0.000 1.419 127 Y HN 1.143 nan 8.280 nan 0.000 0.614 128 G N 0.008 108.925 108.800 0.196 0.000 2.512 128 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 128 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 128 G C -0.539 174.402 174.900 0.069 0.000 1.199 128 G CA -0.326 44.838 45.100 0.106 0.000 0.941 128 G HN 1.236 nan 8.290 nan 0.000 0.569 129 S N -0.726 115.004 115.700 0.050 0.000 2.508 129 S HA 0.617 5.087 4.470 0.000 0.000 0.284 129 S C 0.737 175.352 174.600 0.026 0.000 1.192 129 S CA 0.803 59.023 58.200 0.034 0.000 1.070 129 S CB 1.697 64.914 63.200 0.027 0.000 1.004 129 S HN 2.081 nan 8.310 nan 0.000 0.493 130 T N -1.011 113.553 114.554 0.016 0.000 3.260 130 T HA 0.231 4.582 4.350 0.000 0.000 0.254 130 T C 0.164 174.867 174.700 0.004 0.000 0.951 130 T CA -0.642 61.461 62.100 0.005 0.000 0.918 130 T CB -1.224 67.642 68.868 -0.002 0.000 1.098 130 T HN 0.769 nan 8.240 nan 0.000 0.563 131 N N 3.062 121.768 118.700 0.009 0.000 2.416 131 N HA 0.078 4.819 4.740 0.000 0.000 0.271 131 N C -1.086 174.424 175.510 0.000 0.000 1.245 131 N CA -1.711 51.345 53.050 0.010 0.000 0.940 131 N CB 0.995 39.492 38.487 0.016 0.000 1.175 131 N HN 0.098 nan 8.380 nan 0.000 0.483 132 P HA -0.301 nan 4.420 nan 0.000 0.210 132 P C 1.533 178.811 177.300 -0.037 0.000 1.151 132 P CA 1.599 64.691 63.100 -0.014 0.000 0.949 132 P CB -0.306 31.398 31.700 0.008 0.000 0.786 133 I N -3.524 117.047 120.570 0.003 0.000 2.874 133 I HA -0.214 3.956 4.170 0.000 0.000 0.271 133 I C 1.700 177.744 176.117 -0.122 0.000 1.263 133 I CA 1.834 63.130 61.300 -0.006 0.000 1.443 133 I CB -0.486 37.580 38.000 0.110 0.000 1.100 133 I HN -0.032 nan 8.210 nan 0.000 0.480 134 N N 0.295 118.939 118.700 -0.093 0.000 2.503 134 N HA 0.051 4.791 4.740 0.000 0.000 0.210 134 N C 1.712 177.165 175.510 -0.095 0.000 1.077 134 N CA 0.820 53.813 53.050 -0.095 0.000 0.855 134 N CB 0.443 38.942 38.487 0.021 0.000 1.323 134 N HN 0.260 nan 8.380 nan 0.000 0.452 135 V N 1.902 121.778 119.914 -0.063 0.000 2.282 135 V HA -0.215 3.905 4.120 0.000 0.000 0.249 135 V C 2.554 178.588 176.094 -0.099 0.000 1.057 135 V CA 2.000 64.267 62.300 -0.055 0.000 1.032 135 V CB -0.860 30.938 31.823 -0.040 0.000 0.645 135 V HN 0.196 nan 8.190 nan 0.000 0.447 136 V N 2.169 121.989 119.914 -0.156 0.000 2.237 136 V HA -0.297 3.823 4.120 0.000 0.000 0.245 136 V C 2.777 178.708 176.094 -0.271 0.000 1.046 136 V CA 2.615 64.793 62.300 -0.202 0.000 1.007 136 V CB -0.720 30.955 31.823 -0.247 0.000 0.638 136 V HN 0.703 nan 8.190 nan 0.000 0.445 137 R N 0.997 121.228 120.500 -0.448 0.000 2.159 137 R HA -0.040 4.300 4.340 0.000 0.000 0.237 137 R C 2.319 178.508 176.300 -0.185 0.000 1.131 137 R CA 1.553 57.392 56.100 -0.435 0.000 0.982 137 R CB -1.242 28.672 30.300 -0.643 0.000 0.868 137 R HN 0.571 nan 8.270 nan 0.000 0.453 138 A N 2.164 124.913 122.820 -0.118 0.000 1.851 138 A HA -0.250 4.070 4.320 0.000 0.000 0.216 138 A C 2.542 180.117 177.584 -0.014 0.000 1.195 138 A CA 2.473 54.507 52.037 -0.006 0.000 0.622 138 A CB -1.307 17.701 19.000 0.013 0.000 0.831 138 A HN 0.604 nan 8.150 nan 0.000 0.444 139 T N -1.355 113.173 114.554 -0.044 0.000 2.788 139 T HA -0.102 4.248 4.350 0.000 0.000 0.268 139 T C 1.816 176.496 174.700 -0.034 0.000 1.044 139 T CA 1.592 63.667 62.100 -0.042 0.000 1.139 139 T CB -0.630 68.204 68.868 -0.057 0.000 0.867 139 T HN 0.372 nan 8.240 nan 0.000 0.454 140 I N 1.374 121.924 120.570 -0.033 0.000 2.252 140 I HA -0.115 4.055 4.170 0.000 0.000 0.245 140 I C 2.608 178.735 176.117 0.017 0.000 1.102 140 I CA 1.559 62.860 61.300 0.002 0.000 1.385 140 I CB -0.539 37.484 38.000 0.038 0.000 1.064 140 I HN 0.276 nan 8.210 nan 0.000 0.414 141 D N 1.149 121.561 120.400 0.021 0.000 2.149 141 D HA -0.145 4.495 4.640 0.000 0.000 0.198 141 D C 2.109 178.426 176.300 0.029 0.000 0.990 141 D CA 1.698 55.723 54.000 0.041 0.000 0.839 141 D CB -0.110 40.728 40.800 0.064 0.000 0.948 141 D HN 0.436 nan 8.370 nan 0.000 0.460 142 G N 0.991 109.798 108.800 0.013 0.000 2.434 142 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 142 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 142 G C 1.142 176.027 174.900 -0.024 0.000 1.202 142 G CA -0.052 45.046 45.100 -0.003 0.000 0.788 142 G HN 0.233 nan 8.290 nan 0.000 0.539 143 L N 1.168 122.372 121.223 -0.033 0.000 2.436 143 L HA 0.247 4.587 4.340 0.000 0.000 0.244 143 L C 1.084 177.948 176.870 -0.009 0.000 1.396 143 L CA 0.167 54.985 54.840 -0.037 0.000 1.217 143 L CB 0.146 42.180 42.059 -0.042 0.000 1.420 143 L HN 0.227 nan 8.230 nan 0.000 0.434 144 E N -0.331 119.870 120.200 0.002 0.000 2.145 144 E HA -0.003 4.347 4.350 0.000 0.000 0.199 144 E C 0.635 177.253 176.600 0.030 0.000 1.006 144 E CA 0.126 56.538 56.400 0.019 0.000 1.418 144 E CB 0.331 30.049 29.700 0.029 0.000 3.464 144 E HN 0.479 nan 8.360 nan 0.000 1.000 145 N N 0.847 119.566 118.700 0.032 0.000 2.325 145 N HA 0.084 4.824 4.740 0.000 0.000 0.182 145 N C 1.193 176.762 175.510 0.099 0.000 1.088 145 N CA 0.182 53.267 53.050 0.058 0.000 0.879 145 N CB 0.243 38.766 38.487 0.059 0.000 0.983 145 N HN 0.338 nan 8.380 nan 0.000 0.471 146 M N 0.356 120.001 119.600 0.075 0.000 2.233 146 M HA 0.266 4.747 4.480 0.000 0.000 0.350 146 M C -0.727 175.680 176.300 0.178 0.000 1.176 146 M CA 0.161 55.566 55.300 0.175 0.000 1.150 146 M CB 0.689 33.237 32.600 -0.086 0.000 1.530 146 M HN -0.202 nan 8.290 nan 0.000 0.459 147 N N 2.442 121.291 118.700 0.248 0.000 2.399 147 N HA 0.220 4.960 4.740 0.000 0.000 0.295 147 N C -1.188 174.378 175.510 0.095 0.000 1.048 147 N CA -0.408 52.708 53.050 0.109 0.000 0.886 147 N CB 2.031 40.546 38.487 0.046 0.000 1.185 147 N HN 0.828 nan 8.380 nan 0.000 0.487 148 S N 1.893 117.627 115.700 0.057 0.000 2.548 148 S HA 0.196 4.666 4.470 0.000 0.000 0.277 148 S C -1.404 173.213 174.600 0.028 0.000 1.315 148 S CA -1.218 57.008 58.200 0.044 0.000 1.050 148 S CB 0.715 63.933 63.200 0.029 0.000 0.918 148 S HN 0.276 nan 8.310 nan 0.000 0.497 149 P HA -0.158 nan 4.420 nan 0.000 0.218 149 P C 0.661 177.966 177.300 0.008 0.000 1.150 149 P CA 1.303 64.411 63.100 0.014 0.000 0.841 149 P CB 0.075 31.784 31.700 0.016 0.000 0.784 150 E N -2.185 118.022 120.200 0.011 0.000 2.489 150 E HA 0.045 4.395 4.350 0.000 0.000 0.193 150 E C 1.646 178.250 176.600 0.008 0.000 1.057 150 E CA 0.344 56.749 56.400 0.008 0.000 0.866 150 E CB -0.221 29.484 29.700 0.009 0.000 0.916 150 E HN 0.392 nan 8.360 nan 0.000 0.500 151 M N -0.195 119.410 119.600 0.009 0.000 2.691 151 M HA -0.017 4.463 4.480 0.000 0.000 0.261 151 M C 1.877 178.178 176.300 0.002 0.000 1.227 151 M CA 0.492 55.797 55.300 0.008 0.000 1.197 151 M CB 0.480 33.089 32.600 0.015 0.000 1.294 151 M HN -0.123 nan 8.290 nan 0.000 0.508 152 V N 1.046 120.958 119.914 -0.003 0.000 2.720 152 V HA -0.190 3.930 4.120 0.000 0.000 0.256 152 V C 2.496 178.584 176.094 -0.010 0.000 1.082 152 V CA 1.748 64.040 62.300 -0.014 0.000 1.101 152 V CB -1.318 30.486 31.823 -0.031 0.000 0.693 152 V HN 0.594 nan 8.190 nan 0.000 0.479 153 A N 0.069 122.885 122.820 -0.006 0.000 1.929 153 A HA 0.023 4.343 4.320 0.000 0.000 0.216 153 A C 2.459 180.042 177.584 -0.002 0.000 1.176 153 A CA 1.542 53.577 52.037 -0.004 0.000 0.628 153 A CB -0.644 18.355 19.000 -0.001 0.000 0.816 153 A HN 0.535 nan 8.150 nan 0.000 0.444 154 A N 0.486 123.306 122.820 0.000 0.000 1.948 154 A HA -0.176 4.144 4.320 0.000 0.000 0.220 154 A C 1.563 179.147 177.584 0.000 0.000 1.177 154 A CA 1.552 53.589 52.037 0.001 0.000 0.636 154 A CB -0.529 18.473 19.000 0.003 0.000 0.815 154 A HN 0.512 nan 8.150 nan 0.000 0.449 155 K N 0.672 121.071 120.400 -0.001 0.000 3.256 155 K HA 0.063 4.384 4.320 0.000 0.000 0.285 155 K C -0.088 176.510 176.600 -0.003 0.000 1.086 155 K CA 0.116 56.402 56.287 -0.002 0.000 1.125 155 K CB -0.122 32.375 32.500 -0.005 0.000 1.292 155 K HN 0.260 nan 8.250 nan 0.000 0.312 156 R N -0.165 120.334 120.500 -0.002 0.000 2.856 156 R HA 0.552 4.892 4.340 0.000 0.000 0.258 156 R C 0.426 176.726 176.300 -0.001 0.000 1.066 156 R CA -0.527 55.572 56.100 -0.002 0.000 1.045 156 R CB 1.933 32.232 30.300 -0.001 0.000 1.178 156 R HN 0.410 nan 8.270 nan 0.000 0.499 157 G N 0.039 108.839 108.800 -0.001 0.000 2.871 157 G HA2 0.566 4.526 3.960 0.000 0.000 0.282 157 G HA3 0.566 4.526 3.960 0.000 0.000 0.282 157 G C -1.217 173.683 174.900 -0.000 0.000 1.212 157 G CA -0.321 44.779 45.100 -0.000 0.000 0.812 157 G HN 0.303 nan 8.290 nan 0.000 0.547 158 K N 0.000 120.400 120.400 0.000 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