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 2ost_1_A DATA FIRST_RESID 0 DATA SEQUENCE MGSTKLKGDI AQQAAIMRAL KMGWGVLKPL GDRLSYDLVF DVEGILLKVQ DATA SEQUENCE VKSSWKSEKT GNYVVDNRRT RTNRRNIVRS PYRGNDFDFA VAYVEELELF DATA SEQUENCE YVFPVDVFIS YGSEIHLVET DKRQRKPRSF GYREAWHLIL QKGAAQKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.004 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.604 32.600 0.006 0.000 1.302 1 G N 2.276 111.080 108.800 0.007 0.000 2.150 1 G HA2 0.424 4.384 3.960 0.000 0.000 0.250 1 G HA3 0.424 4.384 3.960 0.000 0.000 0.250 1 G C -0.314 174.592 174.900 0.010 0.000 1.179 1 G CA 0.249 45.354 45.100 0.008 0.000 0.934 1 G HN 0.693 nan 8.290 nan 0.000 0.453 2 S N 0.736 116.440 115.700 0.008 0.000 2.998 2 S HA 0.714 5.185 4.470 0.000 0.000 0.323 2 S C 1.180 175.786 174.600 0.010 0.000 1.141 2 S CA 0.270 58.474 58.200 0.008 0.000 0.873 2 S CB 1.041 64.239 63.200 -0.004 0.000 1.315 2 S HN 1.123 nan 8.310 nan 0.000 0.637 3 T N 1.517 116.075 114.554 0.006 0.000 13.229 3 T HA -0.360 3.990 4.350 0.000 0.000 0.419 3 T C 1.366 176.084 174.700 0.029 0.000 1.441 3 T CA 2.661 64.766 62.100 0.009 0.000 2.359 3 T CB -1.639 67.224 68.868 -0.007 0.000 2.807 3 T HN 0.611 nan 8.240 nan 0.000 0.623 4 K N 0.913 121.327 120.400 0.024 0.000 2.152 4 K HA -0.079 4.242 4.320 0.000 0.000 0.206 4 K C 2.252 178.874 176.600 0.038 0.000 1.048 4 K CA 1.665 57.971 56.287 0.031 0.000 0.933 4 K CB -0.365 32.149 32.500 0.022 0.000 0.721 4 K HN 0.453 nan 8.250 nan 0.000 0.447 5 L N 1.882 123.126 121.223 0.035 0.000 1.994 5 L HA -0.217 4.123 4.340 0.000 0.000 0.208 5 L C 2.335 179.238 176.870 0.054 0.000 1.071 5 L CA 1.850 56.714 54.840 0.039 0.000 0.745 5 L CB -0.357 41.722 42.059 0.033 0.000 0.892 5 L HN 0.017 nan 8.230 nan 0.000 0.431 6 K N -0.939 119.499 120.400 0.062 0.000 2.063 6 K HA -0.167 4.153 4.320 0.000 0.000 0.208 6 K C 1.960 178.622 176.600 0.105 0.000 1.048 6 K CA 1.502 57.842 56.287 0.088 0.000 0.928 6 K CB -0.643 31.913 32.500 0.093 0.000 0.713 6 K HN 0.528 nan 8.250 nan 0.000 0.442 7 G N 0.709 109.564 108.800 0.092 0.000 2.422 7 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 7 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 7 G C 1.057 176.003 174.900 0.076 0.000 1.146 7 G CA 0.987 46.143 45.100 0.094 0.000 0.769 7 G HN 0.333 nan 8.290 nan 0.000 0.547 8 D N 0.222 120.659 120.400 0.061 0.000 2.269 8 D HA 0.022 4.663 4.640 0.000 0.000 0.208 8 D C 2.492 178.821 176.300 0.048 0.000 0.963 8 D CA 0.211 54.240 54.000 0.049 0.000 0.864 8 D CB 0.107 40.931 40.800 0.040 0.000 0.936 8 D HN 0.378 nan 8.370 nan 0.000 0.505 9 I N 0.939 121.545 120.570 0.060 0.000 2.233 9 I HA -0.172 3.998 4.170 0.000 0.000 0.243 9 I C 2.497 178.626 176.117 0.021 0.000 1.093 9 I CA 0.780 62.115 61.300 0.059 0.000 1.380 9 I CB -0.173 37.882 38.000 0.091 0.000 1.067 9 I HN -0.106 nan 8.210 nan 0.000 0.413 10 A N 0.140 122.987 122.820 0.045 0.000 1.908 10 A HA -0.303 4.017 4.320 0.000 0.000 0.218 10 A C 2.331 179.887 177.584 -0.046 0.000 1.181 10 A CA 1.951 53.936 52.037 -0.088 0.000 0.627 10 A CB -0.788 18.302 19.000 0.150 0.000 0.818 10 A HN 0.524 nan 8.150 nan 0.000 0.445 11 Q N -1.243 118.582 119.800 0.042 0.000 2.084 11 Q HA -0.293 4.047 4.340 0.000 0.000 0.202 11 Q C 2.239 178.274 176.000 0.058 0.000 0.978 11 Q CA 2.010 57.852 55.803 0.065 0.000 0.844 11 Q CB -0.141 28.630 28.738 0.055 0.000 0.898 11 Q HN 0.669 nan 8.270 nan 0.000 0.426 12 Q N -0.078 119.739 119.800 0.029 0.000 2.167 12 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 12 Q C 1.686 177.694 176.000 0.012 0.000 0.970 12 Q CA 1.587 57.405 55.803 0.025 0.000 0.855 12 Q CB -0.327 28.424 28.738 0.021 0.000 0.911 12 Q HN 0.464 nan 8.270 nan 0.000 0.438 13 A N 0.167 122.965 122.820 -0.038 0.000 1.873 13 A HA -0.033 4.287 4.320 0.000 0.000 0.215 13 A C 2.269 179.934 177.584 0.135 0.000 1.186 13 A CA 1.739 53.755 52.037 -0.034 0.000 0.616 13 A CB -1.136 17.583 19.000 -0.468 0.000 0.823 13 A HN 0.479 nan 8.150 nan 0.000 0.442 14 A N -0.000 122.933 122.820 0.189 0.000 1.972 14 A HA -0.065 4.256 4.320 0.000 0.000 0.219 14 A C 2.023 179.640 177.584 0.056 0.000 1.169 14 A CA 1.464 53.529 52.037 0.048 0.000 0.635 14 A CB -0.532 18.540 19.000 0.118 0.000 0.810 14 A HN 0.465 nan 8.150 nan 0.000 0.446 15 I N -0.772 119.843 120.570 0.076 0.000 2.179 15 I HA -0.286 3.884 4.170 0.000 0.000 0.242 15 I C 2.603 178.682 176.117 -0.064 0.000 1.088 15 I CA 1.713 63.042 61.300 0.048 0.000 1.357 15 I CB -0.922 37.106 38.000 0.048 0.000 1.051 15 I HN 0.400 nan 8.210 nan 0.000 0.409 16 M N -0.479 119.081 119.600 -0.067 0.000 2.200 16 M HA -0.112 4.368 4.480 0.000 0.000 0.265 16 M C 2.423 178.594 176.300 -0.216 0.000 1.066 16 M CA 1.178 56.412 55.300 -0.110 0.000 1.127 16 M CB -0.362 32.203 32.600 -0.058 0.000 1.379 16 M HN 0.107 nan 8.290 nan 0.000 0.420 17 R N 0.615 120.961 120.500 -0.257 0.000 2.097 17 R HA -0.129 4.212 4.340 0.000 0.000 0.236 17 R C 2.275 178.138 176.300 -0.728 0.000 1.135 17 R CA 1.972 57.770 56.100 -0.503 0.000 0.934 17 R CB -1.191 28.733 30.300 -0.627 0.000 0.846 17 R HN 0.410 nan 8.270 nan 0.000 0.431 18 A N 1.234 123.623 122.820 -0.718 0.000 1.892 18 A HA -0.161 4.159 4.320 0.000 0.000 0.218 18 A C 2.472 179.717 177.584 -0.565 0.000 1.188 18 A CA 1.423 52.974 52.037 -0.809 0.000 0.631 18 A CB -0.696 17.644 19.000 -1.100 0.000 0.822 18 A HN 0.239 nan 8.150 nan 0.000 0.447 19 L N -1.042 119.956 121.223 -0.375 0.000 2.046 19 L HA -0.168 4.172 4.340 0.000 0.000 0.208 19 L C 2.458 179.143 176.870 -0.309 0.000 1.077 19 L CA 1.606 56.290 54.840 -0.259 0.000 0.747 19 L CB -0.335 41.625 42.059 -0.165 0.000 0.896 19 L HN 0.338 nan 8.230 nan 0.000 0.432 20 K N -0.408 119.773 120.400 -0.364 0.000 2.504 20 K HA -0.001 4.319 4.320 0.000 0.000 0.195 20 K C 1.550 177.876 176.600 -0.458 0.000 1.036 20 K CA 0.698 56.777 56.287 -0.347 0.000 0.984 20 K CB 0.116 32.438 32.500 -0.298 0.000 0.788 20 K HN 0.355 nan 8.250 nan 0.000 0.488 21 M N -0.631 118.560 119.600 -0.682 0.000 2.383 21 M HA 0.129 4.609 4.480 0.000 0.000 0.247 21 M C 0.666 176.489 176.300 -0.796 0.000 1.117 21 M CA 0.170 54.933 55.300 -0.895 0.000 0.995 21 M CB 0.996 32.663 32.600 -1.556 0.000 1.480 21 M HN 0.262 nan 8.290 nan 0.000 0.485 22 G N 0.176 108.685 108.800 -0.486 0.000 2.153 22 G HA2 -0.197 3.763 3.960 0.000 0.000 0.252 22 G HA3 -0.197 3.763 3.960 0.000 0.000 0.252 22 G C -0.444 174.409 174.900 -0.080 0.000 0.994 22 G CA -0.300 44.651 45.100 -0.248 0.000 0.698 22 G HN 0.438 nan 8.290 nan 0.000 0.521 23 W N 0.291 121.461 121.300 -0.215 0.000 2.283 23 W HA 0.662 5.322 4.660 0.000 0.000 0.341 23 W C 0.977 177.404 176.519 -0.154 0.000 1.206 23 W CA -0.769 56.458 57.345 -0.195 0.000 1.294 23 W CB 0.331 29.607 29.460 -0.308 0.000 1.154 23 W HN 0.417 nan 8.180 nan 0.000 0.613 24 G N 0.454 109.351 108.800 0.160 0.000 2.444 24 G HA2 0.465 4.425 3.960 0.000 0.000 0.268 24 G HA3 0.465 4.425 3.960 0.000 0.000 0.268 24 G C -1.383 173.597 174.900 0.133 0.000 1.203 24 G CA -0.439 44.719 45.100 0.097 0.000 0.835 24 G HN 0.227 nan 8.290 nan 0.000 0.543 25 V N 2.324 122.309 119.914 0.118 0.000 2.531 25 V HA 0.425 4.545 4.120 0.000 0.000 0.301 25 V C -0.251 175.926 176.094 0.137 0.000 1.034 25 V CA -0.503 61.907 62.300 0.183 0.000 0.865 25 V CB 1.492 33.398 31.823 0.139 0.000 0.995 25 V HN 0.592 nan 8.190 nan 0.000 0.424 26 L N 5.114 126.426 121.223 0.149 0.000 2.325 26 L HA 0.601 4.941 4.340 0.000 0.000 0.281 26 L C -0.118 176.815 176.870 0.106 0.000 1.004 26 L CA -0.519 54.383 54.840 0.103 0.000 0.823 26 L CB 1.745 43.855 42.059 0.084 0.000 1.236 26 L HN 0.477 nan 8.230 nan 0.000 0.415 27 K N 3.507 123.959 120.400 0.087 0.000 2.159 27 K HA 0.579 4.899 4.320 0.000 0.000 0.266 27 K C -2.262 174.380 176.600 0.071 0.000 0.975 27 K CA -1.588 54.746 56.287 0.078 0.000 0.865 27 K CB 1.368 33.904 32.500 0.060 0.000 1.087 27 K HN 0.317 nan 8.250 nan 0.000 0.446 28 P HA 0.165 nan 4.420 nan 0.000 0.281 28 P C 0.414 177.724 177.300 0.016 0.000 1.264 28 P CA -0.788 62.339 63.100 0.044 0.000 0.824 28 P CB 0.445 32.152 31.700 0.011 0.000 1.092 29 L N -0.697 120.531 121.223 0.008 0.000 2.156 29 L HA -0.064 4.276 4.340 0.000 0.000 0.248 29 L C 1.175 178.040 176.870 -0.007 0.000 1.108 29 L CA 2.423 57.262 54.840 -0.001 0.000 0.842 29 L CB -2.365 39.689 42.059 -0.009 0.000 0.950 29 L HN 0.646 nan 8.230 nan 0.000 0.441 30 G N -2.670 106.118 108.800 -0.021 0.000 2.782 30 G HA2 0.501 4.461 3.960 0.000 0.000 0.304 30 G HA3 0.501 4.461 3.960 0.000 0.000 0.304 30 G C -1.589 173.290 174.900 -0.035 0.000 1.315 30 G CA -0.203 44.885 45.100 -0.019 0.000 0.791 30 G HN 0.239 nan 8.290 nan 0.000 0.519 31 D N 0.469 120.853 120.400 -0.027 0.000 2.688 31 D HA 0.223 4.863 4.640 0.000 0.000 0.228 31 D C 1.450 177.727 176.300 -0.039 0.000 1.116 31 D CA -0.068 53.913 54.000 -0.031 0.000 1.023 31 D CB 0.169 40.961 40.800 -0.013 0.000 1.100 31 D HN 0.522 nan 8.370 nan 0.000 0.487 32 R N -0.579 119.884 120.500 -0.062 0.000 2.517 32 R HA 0.233 4.573 4.340 0.000 0.000 0.265 32 R C 0.176 176.421 176.300 -0.092 0.000 0.921 32 R CA -0.333 55.732 56.100 -0.059 0.000 1.054 32 R CB 0.379 30.652 30.300 -0.045 0.000 1.340 32 R HN 0.076 nan 8.270 nan 0.000 0.551 33 L N 1.944 123.065 121.223 -0.169 0.000 2.399 33 L HA 0.300 4.640 4.340 0.000 0.000 0.265 33 L C 1.050 177.779 176.870 -0.236 0.000 1.089 33 L CA -0.659 54.004 54.840 -0.294 0.000 0.802 33 L CB 1.867 43.547 42.059 -0.633 0.000 1.180 33 L HN 0.188 nan 8.230 nan 0.000 0.454 34 S N -0.304 115.305 115.700 -0.151 0.000 2.650 34 S HA 0.049 4.520 4.470 0.000 0.000 0.219 34 S C -0.230 174.495 174.600 0.207 0.000 0.960 34 S CA -0.177 58.104 58.200 0.136 0.000 0.925 34 S CB -0.670 62.713 63.200 0.306 0.000 0.775 34 S HN 0.504 nan 8.310 nan 0.000 0.525 35 Y N -2.292 118.047 120.300 0.065 0.000 2.562 35 Y HA 0.733 5.284 4.550 0.000 0.000 0.345 35 Y C -0.294 175.567 175.900 -0.065 0.000 1.045 35 Y CA -1.379 56.691 58.100 -0.050 0.000 1.028 35 Y CB 0.651 39.096 38.460 -0.026 0.000 1.297 35 Y HN -0.203 nan 8.280 nan 0.000 0.463 36 D N 1.233 121.667 120.400 0.057 0.000 2.262 36 D HA 0.150 4.791 4.640 0.000 0.000 0.212 36 D C -0.229 176.111 176.300 0.067 0.000 0.964 36 D CA 1.184 55.195 54.000 0.019 0.000 0.875 36 D CB 0.590 41.379 40.800 -0.020 0.000 0.996 36 D HN 0.311 nan 8.370 nan 0.000 0.497 37 L N -0.116 121.128 121.223 0.035 0.000 2.376 37 L HA 0.449 4.790 4.340 0.000 0.000 0.258 37 L C -0.944 175.846 176.870 -0.132 0.000 1.013 37 L CA -1.167 53.664 54.840 -0.014 0.000 0.822 37 L CB 2.594 44.612 42.059 -0.069 0.000 1.388 37 L HN -0.334 nan 8.230 nan 0.000 0.413 38 V N 2.182 122.045 119.914 -0.084 0.000 2.483 38 V HA 0.480 4.601 4.120 0.000 0.000 0.297 38 V C -0.960 175.160 176.094 0.042 0.000 1.027 38 V CA -0.604 61.602 62.300 -0.157 0.000 0.855 38 V CB 1.579 33.332 31.823 -0.116 0.000 0.995 38 V HN 0.355 nan 8.190 nan 0.000 0.424 39 F N 2.685 122.590 119.950 -0.076 0.000 2.411 39 F HA 0.378 4.905 4.527 0.000 0.000 0.350 39 F C 0.622 176.325 175.800 -0.162 0.000 1.114 39 F CA -1.543 56.398 58.000 -0.100 0.000 1.135 39 F CB 0.854 39.741 39.000 -0.189 0.000 1.120 39 F HN 0.468 nan 8.300 nan 0.000 0.495 40 D N 3.720 124.173 120.400 0.088 0.000 2.365 40 D HA 0.231 4.871 4.640 0.000 0.000 0.237 40 D C -0.938 175.290 176.300 -0.121 0.000 1.190 40 D CA 0.054 54.046 54.000 -0.013 0.000 0.867 40 D CB 0.819 41.634 40.800 0.026 0.000 1.050 40 D HN 0.185 nan 8.370 nan 0.000 0.491 41 V N 5.202 124.960 119.914 -0.261 0.000 2.328 41 V HA 0.133 4.253 4.120 0.000 0.000 0.278 41 V C 0.685 176.688 176.094 -0.152 0.000 1.021 41 V CA -0.711 61.325 62.300 -0.440 0.000 0.838 41 V CB 1.088 32.464 31.823 -0.744 0.000 0.999 41 V HN 0.616 nan 8.190 nan 0.000 0.447 42 E N 4.033 124.218 120.200 -0.025 0.000 2.238 42 E HA -0.316 4.034 4.350 0.000 0.000 0.219 42 E C 1.360 177.956 176.600 -0.006 0.000 1.275 42 E CA 1.004 57.413 56.400 0.014 0.000 0.714 42 E CB -1.045 28.670 29.700 0.026 0.000 1.154 42 E HN 1.457 nan 8.360 nan 0.000 0.363 43 G N -1.117 107.676 108.800 -0.010 0.000 2.268 43 G HA2 -0.335 3.625 3.960 0.000 0.000 0.240 43 G HA3 -0.335 3.625 3.960 0.000 0.000 0.240 43 G C 0.263 175.150 174.900 -0.022 0.000 1.010 43 G CA 0.194 45.288 45.100 -0.009 0.000 0.618 43 G HN 0.257 nan 8.290 nan 0.000 0.516 44 I N 1.945 122.491 120.570 -0.041 0.000 2.396 44 I HA 0.509 4.679 4.170 0.000 0.000 0.292 44 I C 0.665 176.743 176.117 -0.065 0.000 0.999 44 I CA -0.711 60.561 61.300 -0.047 0.000 1.310 44 I CB 1.442 39.416 38.000 -0.044 0.000 1.404 44 I HN 0.150 nan 8.210 nan 0.000 0.496 45 L N 7.266 128.456 121.223 -0.055 0.000 2.275 45 L HA 0.518 4.858 4.340 0.000 0.000 0.288 45 L C -0.865 175.953 176.870 -0.087 0.000 1.046 45 L CA -0.573 54.228 54.840 -0.065 0.000 0.805 45 L CB 0.527 42.553 42.059 -0.056 0.000 1.193 45 L HN 0.339 nan 8.230 nan 0.000 0.426 46 L N 3.752 124.915 121.223 -0.100 0.000 2.381 46 L HA 0.482 4.822 4.340 0.000 0.000 0.268 46 L C -0.364 176.391 176.870 -0.192 0.000 0.997 46 L CA -0.508 54.274 54.840 -0.096 0.000 0.818 46 L CB 1.999 44.057 42.059 -0.002 0.000 1.310 46 L HN 0.430 nan 8.230 nan 0.000 0.416 47 K N 2.140 122.407 120.400 -0.222 0.000 2.201 47 K HA 0.656 4.976 4.320 0.000 0.000 0.278 47 K C -0.794 175.687 176.600 -0.199 0.000 1.027 47 K CA -0.690 55.380 56.287 -0.361 0.000 0.909 47 K CB 1.726 33.901 32.500 -0.542 0.000 1.062 47 K HN 0.432 nan 8.250 nan 0.000 0.465 48 V N -0.051 119.669 119.914 -0.324 0.000 2.628 48 V HA 0.442 4.562 4.120 0.000 0.000 0.306 48 V C -0.921 174.951 176.094 -0.370 0.000 1.045 48 V CA -0.921 61.175 62.300 -0.340 0.000 0.905 48 V CB 1.669 33.163 31.823 -0.549 0.000 0.997 48 V HN 0.679 nan 8.190 nan 0.000 0.436 49 Q N 3.204 122.615 119.800 -0.649 0.000 2.368 49 Q HA 0.601 4.941 4.340 0.000 0.000 0.263 49 Q C -1.133 174.577 176.000 -0.484 0.000 1.009 49 Q CA -0.383 54.965 55.803 -0.758 0.000 0.818 49 Q CB 1.507 29.217 28.738 -1.713 0.000 1.239 49 Q HN 0.835 nan 8.270 nan 0.000 0.464 50 V N 4.691 124.470 119.914 -0.226 0.000 2.465 50 V HA 0.514 4.634 4.120 0.000 0.000 0.279 50 V C -0.175 175.920 176.094 0.002 0.000 1.045 50 V CA -0.483 61.788 62.300 -0.049 0.000 0.938 50 V CB 1.348 33.195 31.823 0.039 0.000 0.986 50 V HN 0.691 nan 8.190 nan 0.000 0.467 51 K N 2.228 122.680 120.400 0.086 0.000 2.507 51 K HA 0.477 4.797 4.320 0.000 0.000 0.251 51 K C -0.871 175.850 176.600 0.201 0.000 0.943 51 K CA -0.316 56.055 56.287 0.140 0.000 0.794 51 K CB 2.135 34.718 32.500 0.139 0.000 1.188 51 K HN 0.625 nan 8.250 nan 0.000 0.428 52 S N 1.708 117.539 115.700 0.219 0.000 2.457 52 S HA 0.271 4.741 4.470 0.000 0.000 0.289 52 S C -0.066 174.670 174.600 0.227 0.000 1.163 52 S CA -0.591 57.749 58.200 0.232 0.000 1.078 52 S CB 0.479 63.823 63.200 0.239 0.000 0.987 52 S HN 0.607 nan 8.310 nan 0.000 0.482 53 S N 4.268 120.029 115.700 0.101 0.000 2.645 53 S HA 0.710 5.180 4.470 0.000 0.000 0.266 53 S C -0.585 174.131 174.600 0.193 0.000 1.258 53 S CA -0.814 57.377 58.200 -0.016 0.000 0.990 53 S CB 0.266 63.369 63.200 -0.163 0.000 0.967 53 S HN 0.836 nan 8.310 nan 0.000 0.556 54 W N -0.732 120.611 121.300 0.072 0.000 2.936 54 W HA 0.609 5.270 4.660 0.000 0.000 0.338 54 W C -0.713 175.859 176.519 0.089 0.000 1.121 54 W CA -1.238 56.157 57.345 0.082 0.000 1.209 54 W CB 1.147 30.625 29.460 0.030 0.000 1.420 54 W HN 0.623 nan 8.180 nan 0.000 0.516 55 K N 2.558 123.118 120.400 0.267 0.000 2.336 55 K HA 0.107 4.427 4.320 0.000 0.000 0.290 55 K C 0.059 176.677 176.600 0.030 0.000 1.067 55 K CA 0.115 56.386 56.287 -0.027 0.000 0.962 55 K CB 0.616 33.110 32.500 -0.010 0.000 1.008 55 K HN 0.558 nan 8.250 nan 0.000 0.467 56 S N 3.981 119.630 115.700 -0.085 0.000 2.498 56 S HA -0.017 4.453 4.470 0.000 0.000 0.314 56 S C 1.140 175.733 174.600 -0.012 0.000 1.141 56 S CA -0.362 57.850 58.200 0.020 0.000 1.087 56 S CB 0.431 63.601 63.200 -0.049 0.000 1.178 56 S HN 0.695 nan 8.310 nan 0.000 0.533 57 E N 4.367 124.583 120.200 0.027 0.000 2.118 57 E HA -0.202 4.148 4.350 0.000 0.000 0.195 57 E C 1.817 178.419 176.600 0.003 0.000 0.992 57 E CA 1.132 57.535 56.400 0.004 0.000 0.804 57 E CB -0.032 29.680 29.700 0.021 0.000 0.741 57 E HN 0.647 nan 8.360 nan 0.000 0.458 58 K N 0.078 120.492 120.400 0.023 0.000 2.025 58 K HA -0.106 4.215 4.320 0.000 0.000 0.207 58 K C 2.033 178.643 176.600 0.017 0.000 1.049 58 K CA 1.831 58.132 56.287 0.023 0.000 0.933 58 K CB -0.516 32.006 32.500 0.037 0.000 0.714 58 K HN 0.100 nan 8.250 nan 0.000 0.438 59 T N -1.148 113.421 114.554 0.025 0.000 3.057 59 T HA 0.134 4.484 4.350 0.000 0.000 0.254 59 T C 0.839 175.533 174.700 -0.009 0.000 1.094 59 T CA 1.175 63.291 62.100 0.028 0.000 1.088 59 T CB -0.254 68.669 68.868 0.092 0.000 0.934 59 T HN 0.553 nan 8.240 nan 0.000 0.497 60 G N 1.880 110.645 108.800 -0.058 0.000 2.160 60 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 60 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 60 G C -0.130 174.647 174.900 -0.205 0.000 1.008 60 G CA 0.140 45.168 45.100 -0.120 0.000 0.724 60 G HN 0.569 nan 8.290 nan 0.000 0.514 61 N N -0.916 117.652 118.700 -0.220 0.000 2.471 61 N HA 0.663 5.403 4.740 0.000 0.000 0.288 61 N C -0.829 174.378 175.510 -0.504 0.000 1.220 61 N CA -0.506 52.383 53.050 -0.269 0.000 0.893 61 N CB 0.855 39.314 38.487 -0.047 0.000 1.256 61 N HN 0.092 nan 8.380 nan 0.000 0.534 62 Y N -0.179 119.987 120.300 -0.223 0.000 2.330 62 Y HA 0.457 5.007 4.550 0.000 0.000 0.336 62 Y C 0.544 176.107 175.900 -0.562 0.000 1.036 62 Y CA -0.824 57.073 58.100 -0.338 0.000 1.125 62 Y CB 1.289 39.614 38.460 -0.225 0.000 1.194 62 Y HN 0.176 nan 8.280 nan 0.000 0.469 63 V N 2.276 121.747 119.914 -0.738 0.000 2.962 63 V HA 0.983 5.103 4.120 0.000 0.000 0.313 63 V C -1.178 174.173 176.094 -1.238 0.000 1.099 63 V CA -1.014 60.679 62.300 -1.010 0.000 0.971 63 V CB 1.792 32.878 31.823 -1.228 0.000 1.028 63 V HN 0.645 nan 8.190 nan 0.000 0.430 64 V N -0.082 119.362 119.914 -0.783 0.000 3.007 64 V HA 0.746 4.866 4.120 0.000 0.000 0.311 64 V C -1.012 174.955 176.094 -0.212 0.000 1.120 64 V CA -0.497 61.492 62.300 -0.518 0.000 0.980 64 V CB 1.761 33.484 31.823 -0.167 0.000 1.033 64 V HN 0.982 nan 8.190 nan 0.000 0.429 65 D N 1.558 122.018 120.400 0.100 0.000 2.177 65 D HA 0.361 5.001 4.640 0.000 0.000 0.247 65 D C 0.715 177.076 176.300 0.101 0.000 1.063 65 D CA -0.021 54.055 54.000 0.126 0.000 0.867 65 D CB 1.588 42.550 40.800 0.271 0.000 1.168 65 D HN 0.921 nan 8.370 nan 0.000 0.445 66 N N 1.511 120.176 118.700 -0.059 0.000 2.268 66 N HA 0.028 4.768 4.740 0.000 0.000 0.204 66 N C -0.541 175.114 175.510 0.240 0.000 1.124 66 N CA -0.440 52.522 53.050 -0.146 0.000 0.838 66 N CB 0.330 38.306 38.487 -0.852 0.000 0.994 66 N HN 0.178 nan 8.380 nan 0.000 0.489 67 R N 0.849 121.475 120.500 0.210 0.000 2.476 67 R HA 0.308 4.649 4.340 0.000 0.000 0.305 67 R C -0.553 175.798 176.300 0.086 0.000 0.965 67 R CA -0.992 55.185 56.100 0.129 0.000 0.867 67 R CB 0.954 31.287 30.300 0.055 0.000 1.176 67 R HN 0.123 nan 8.270 nan 0.000 0.447 68 R N 2.001 122.445 120.500 -0.093 0.000 2.435 68 R HA 0.019 4.359 4.340 0.000 0.000 0.325 68 R C -0.739 175.532 176.300 -0.048 0.000 1.149 68 R CA 0.025 56.072 56.100 -0.089 0.000 0.995 68 R CB 0.293 30.439 30.300 -0.257 0.000 1.008 68 R HN 0.628 nan 8.270 nan 0.000 0.470 69 T N 4.455 119.013 114.554 0.006 0.000 2.729 69 T HA 0.217 4.567 4.350 0.000 0.000 0.296 69 T C -0.029 174.668 174.700 -0.005 0.000 0.928 69 T CA -0.845 61.256 62.100 0.002 0.000 1.045 69 T CB 0.252 69.131 68.868 0.018 0.000 0.902 69 T HN 0.724 nan 8.240 nan 0.000 0.500 70 R N 3.604 124.095 120.500 -0.016 0.000 2.310 70 R HA 0.571 4.911 4.340 0.000 0.000 0.324 70 R C 0.193 176.485 176.300 -0.013 0.000 0.955 70 R CA -0.903 55.187 56.100 -0.016 0.000 0.830 70 R CB 0.986 31.272 30.300 -0.024 0.000 1.154 70 R HN 0.701 nan 8.270 nan 0.000 0.458 71 T N -1.318 113.229 114.554 -0.012 0.000 2.678 71 T HA 0.325 4.675 4.350 0.000 0.000 0.260 71 T C 0.262 174.955 174.700 -0.011 0.000 0.932 71 T CA -0.926 61.167 62.100 -0.012 0.000 1.043 71 T CB 0.810 69.670 68.868 -0.013 0.000 1.413 71 T HN 0.808 nan 8.240 nan 0.000 0.568 72 N N -0.346 118.347 118.700 -0.011 0.000 2.753 72 N HA -0.175 4.565 4.740 0.000 0.000 0.252 72 N C 0.380 175.884 175.510 -0.009 0.000 1.071 72 N CA 0.710 53.754 53.050 -0.010 0.000 0.690 72 N CB -0.520 37.962 38.487 -0.009 0.000 0.906 72 N HN 0.737 nan 8.380 nan 0.000 0.552 73 R N 0.375 120.870 120.500 -0.009 0.000 2.467 73 R HA 0.177 4.517 4.340 0.000 0.000 0.253 73 R C 0.915 177.210 176.300 -0.008 0.000 0.910 73 R CA 0.462 56.556 56.100 -0.009 0.000 1.167 73 R CB 0.290 30.584 30.300 -0.010 0.000 1.748 73 R HN 0.326 nan 8.270 nan 0.000 0.465 74 R N -0.071 120.424 120.500 -0.008 0.000 4.010 74 R HA -0.186 4.154 4.340 0.000 0.000 0.409 74 R C -1.330 174.966 176.300 -0.007 0.000 1.120 74 R CA 1.657 57.753 56.100 -0.008 0.000 1.244 74 R CB -1.532 28.764 30.300 -0.007 0.000 1.799 74 R HN 0.348 nan 8.270 nan 0.000 0.559 75 N N -0.231 118.464 118.700 -0.008 0.000 2.500 75 N HA 0.235 4.975 4.740 0.000 0.000 0.291 75 N C -1.329 174.175 175.510 -0.009 0.000 1.092 75 N CA -0.619 52.426 53.050 -0.008 0.000 0.890 75 N CB 1.563 40.046 38.487 -0.007 0.000 1.466 75 N HN 0.050 nan 8.380 nan 0.000 0.507 76 I N 4.215 124.780 120.570 -0.008 0.000 2.505 76 I HA 0.125 4.296 4.170 0.000 0.000 0.287 76 I C -0.529 175.582 176.117 -0.009 0.000 1.104 76 I CA -0.175 61.120 61.300 -0.008 0.000 1.387 76 I CB 0.127 38.123 38.000 -0.007 0.000 1.404 76 I HN 0.201 nan 8.210 nan 0.000 0.528 77 V N 5.895 125.802 119.914 -0.011 0.000 2.495 77 V HA 0.668 4.788 4.120 0.000 0.000 0.298 77 V C -0.203 175.881 176.094 -0.017 0.000 1.031 77 V CA -0.811 61.481 62.300 -0.014 0.000 0.871 77 V CB 1.486 33.299 31.823 -0.016 0.000 0.988 77 V HN 0.672 nan 8.190 nan 0.000 0.432 78 R N 3.426 123.917 120.500 -0.016 0.000 2.287 78 R HA 0.512 4.852 4.340 0.000 0.000 0.316 78 R C -0.245 176.038 176.300 -0.028 0.000 1.050 78 R CA -0.224 55.866 56.100 -0.017 0.000 0.983 78 R CB 1.448 31.745 30.300 -0.005 0.000 1.140 78 R HN 0.907 nan 8.270 nan 0.000 0.528 79 S N 2.961 118.631 115.700 -0.051 0.000 2.422 79 S HA 0.423 4.893 4.470 0.000 0.000 0.308 79 S C -1.878 172.656 174.600 -0.111 0.000 1.097 79 S CA -1.518 56.639 58.200 -0.072 0.000 1.099 79 S CB 1.365 64.515 63.200 -0.083 0.000 0.976 79 S HN 0.316 nan 8.310 nan 0.000 0.471 80 P HA 0.230 nan 4.420 nan 0.000 0.293 80 P C -0.880 176.369 177.300 -0.084 0.000 1.298 80 P CA -0.488 62.596 63.100 -0.028 0.000 0.757 80 P CB 0.323 32.044 31.700 0.035 0.000 1.262 81 Y N -1.321 119.048 120.300 0.115 0.000 2.376 81 Y HA 0.324 4.874 4.550 0.000 0.000 0.325 81 Y C 1.587 177.502 175.900 0.025 0.000 1.199 81 Y CA -0.451 57.724 58.100 0.124 0.000 1.206 81 Y CB 0.921 39.539 38.460 0.265 0.000 1.229 81 Y HN 0.028 nan 8.280 nan 0.000 0.480 82 R N 0.326 120.917 120.500 0.151 0.000 2.543 82 R HA 0.208 4.548 4.340 0.000 0.000 0.268 82 R C 1.145 177.407 176.300 -0.063 0.000 1.067 82 R CA 0.229 56.350 56.100 0.035 0.000 1.142 82 R CB 0.398 30.712 30.300 0.025 0.000 1.110 82 R HN 1.027 nan 8.270 nan 0.000 0.549 83 G N 0.783 109.530 108.800 -0.088 0.000 2.471 83 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 83 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 83 G C 0.716 175.496 174.900 -0.200 0.000 1.125 83 G CA 0.527 45.531 45.100 -0.161 0.000 0.775 83 G HN 0.671 nan 8.290 nan 0.000 0.548 84 N N -0.203 118.423 118.700 -0.123 0.000 2.214 84 N HA 0.122 4.862 4.740 0.000 0.000 0.214 84 N C 0.632 176.120 175.510 -0.036 0.000 1.132 84 N CA 0.092 53.088 53.050 -0.090 0.000 0.856 84 N CB 0.470 38.932 38.487 -0.042 0.000 1.020 84 N HN -0.039 nan 8.380 nan 0.000 0.509 85 D N -0.047 120.327 120.400 -0.044 0.000 2.183 85 D HA 0.050 4.690 4.640 0.000 0.000 0.203 85 D C 0.286 176.758 176.300 0.286 0.000 0.969 85 D CA 1.010 55.104 54.000 0.157 0.000 0.842 85 D CB 0.160 41.153 40.800 0.321 0.000 0.957 85 D HN 0.472 nan 8.370 nan 0.000 0.484 86 F N -2.406 117.554 119.950 0.017 0.000 3.090 86 F HA 0.424 4.951 4.527 0.000 0.000 0.324 86 F C 0.091 175.783 175.800 -0.179 0.000 1.189 86 F CA -0.941 57.006 58.000 -0.087 0.000 0.907 86 F CB 0.753 39.696 39.000 -0.094 0.000 1.445 86 F HN -0.420 nan 8.300 nan 0.000 0.500 87 D N -0.437 119.991 120.400 0.046 0.000 2.525 87 D HA 0.219 4.859 4.640 0.000 0.000 0.248 87 D C -0.686 175.328 176.300 -0.478 0.000 1.000 87 D CA 1.204 55.056 54.000 -0.247 0.000 0.923 87 D CB 1.001 41.723 40.800 -0.130 0.000 1.101 87 D HN 0.202 nan 8.370 nan 0.000 0.493 88 F N 0.450 120.519 119.950 0.199 0.000 2.574 88 F HA 0.520 5.047 4.527 0.000 0.000 0.313 88 F C -0.484 175.265 175.800 -0.086 0.000 1.130 88 F CA -1.149 56.902 58.000 0.085 0.000 0.936 88 F CB 2.095 41.068 39.000 -0.044 0.000 1.219 88 F HN -0.267 nan 8.300 nan 0.000 0.445 89 A N 2.402 125.223 122.820 0.001 0.000 2.260 89 A HA 0.731 5.051 4.320 0.000 0.000 0.314 89 A C -0.886 176.610 177.584 -0.146 0.000 1.257 89 A CA -0.683 51.054 52.037 -0.501 0.000 0.871 89 A CB 0.607 18.800 19.000 -1.345 0.000 1.166 89 A HN 0.790 nan 8.150 nan 0.000 0.522 90 V N 1.192 121.031 119.914 -0.126 0.000 2.294 90 V HA 0.737 4.857 4.120 0.000 0.000 0.272 90 V C 0.437 176.699 176.094 0.280 0.000 1.027 90 V CA -0.507 61.836 62.300 0.072 0.000 0.823 90 V CB 0.247 32.058 31.823 -0.020 0.000 1.030 90 V HN 1.184 nan 8.190 nan 0.000 0.457 91 A N 4.963 127.997 122.820 0.358 0.000 2.388 91 A HA 0.659 4.979 4.320 0.000 0.000 0.257 91 A C -0.816 176.996 177.584 0.380 0.000 1.095 91 A CA -0.383 51.858 52.037 0.340 0.000 0.791 91 A CB 0.428 19.619 19.000 0.320 0.000 1.029 91 A HN 1.152 nan 8.150 nan 0.000 0.489 92 Y N 1.795 122.104 120.300 0.015 0.000 2.409 92 Y HA 0.520 5.070 4.550 0.000 0.000 0.343 92 Y C -0.825 174.922 175.900 -0.254 0.000 0.973 92 Y CA -0.875 57.031 58.100 -0.323 0.000 1.064 92 Y CB 2.021 40.222 38.460 -0.431 0.000 1.207 92 Y HN 0.414 nan 8.280 nan 0.000 0.452 93 V N 6.314 125.701 119.914 -0.878 0.000 2.275 93 V HA 0.184 4.304 4.120 0.000 0.000 0.272 93 V C 0.031 175.384 176.094 -1.235 0.000 1.028 93 V CA -0.786 60.972 62.300 -0.904 0.000 0.810 93 V CB 0.822 32.169 31.823 -0.792 0.000 1.043 93 V HN 0.799 nan 8.190 nan 0.000 0.453 94 E N 3.553 123.070 120.200 -1.139 0.000 2.409 94 E HA 0.076 4.426 4.350 0.000 0.000 0.257 94 E C 1.106 177.480 176.600 -0.376 0.000 1.150 94 E CA 0.906 56.914 56.400 -0.654 0.000 0.942 94 E CB 0.545 30.128 29.700 -0.194 0.000 0.979 94 E HN 0.865 nan 8.360 nan 0.000 0.447 95 E N 0.940 121.019 120.200 -0.201 0.000 4.706 95 E HA -0.277 4.073 4.350 0.000 0.000 0.192 95 E C 0.197 176.718 176.600 -0.132 0.000 0.898 95 E CA 1.530 57.858 56.400 -0.119 0.000 2.363 95 E CB -1.322 28.333 29.700 -0.075 0.000 1.684 95 E HN 0.582 nan 8.360 nan 0.000 0.549 96 L N 1.089 122.170 121.223 -0.237 0.000 2.766 96 L HA 0.307 4.647 4.340 0.000 0.000 0.242 96 L C 0.300 177.064 176.870 -0.176 0.000 1.136 96 L CA 0.458 55.187 54.840 -0.184 0.000 0.933 96 L CB 0.346 42.277 42.059 -0.213 0.000 1.241 96 L HN 0.164 nan 8.230 nan 0.000 0.522 97 E N 1.170 121.235 120.200 -0.225 0.000 2.365 97 E HA -0.243 4.107 4.350 0.000 0.000 0.237 97 E C -0.021 176.541 176.600 -0.064 0.000 1.238 97 E CA 0.352 56.690 56.400 -0.103 0.000 0.718 97 E CB -0.873 28.849 29.700 0.036 0.000 1.218 97 E HN 0.360 nan 8.360 nan 0.000 0.387 98 L N 0.620 121.676 121.223 -0.278 0.000 2.309 98 L HA 0.547 4.887 4.340 0.000 0.000 0.282 98 L C -0.332 176.480 176.870 -0.096 0.000 1.036 98 L CA -0.570 54.193 54.840 -0.129 0.000 0.806 98 L CB 0.684 42.646 42.059 -0.161 0.000 1.220 98 L HN -0.036 nan 8.230 nan 0.000 0.429 99 F N 2.822 122.875 119.950 0.173 0.000 2.495 99 F HA 0.404 4.931 4.527 0.000 0.000 0.327 99 F C -0.727 175.017 175.800 -0.094 0.000 1.103 99 F CA -0.518 57.600 58.000 0.198 0.000 0.949 99 F CB 1.722 40.946 39.000 0.374 0.000 1.142 99 F HN 0.289 nan 8.300 nan 0.000 0.457 100 Y N 2.658 123.009 120.300 0.086 0.000 2.360 100 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 100 Y C -0.317 175.343 175.900 -0.401 0.000 1.039 100 Y CA -1.032 56.929 58.100 -0.232 0.000 1.109 100 Y CB 1.928 40.246 38.460 -0.237 0.000 1.201 100 Y HN 0.305 nan 8.280 nan 0.000 0.458 101 V N 3.961 123.562 119.914 -0.522 0.000 2.384 101 V HA 0.623 4.743 4.120 0.000 0.000 0.287 101 V C -1.421 174.452 176.094 -0.369 0.000 1.020 101 V CA -0.746 61.265 62.300 -0.482 0.000 0.850 101 V CB 0.254 31.618 31.823 -0.765 0.000 0.987 101 V HN 0.561 nan 8.190 nan 0.000 0.436 102 F N 6.365 126.352 119.950 0.061 0.000 2.469 102 F HA 0.717 5.244 4.527 0.000 0.000 0.332 102 F C -2.143 173.772 175.800 0.192 0.000 1.103 102 F CA -2.502 55.522 58.000 0.041 0.000 0.979 102 F CB 2.164 41.186 39.000 0.037 0.000 1.137 102 F HN 0.376 nan 8.300 nan 0.000 0.463 103 P HA 0.035 nan 4.420 nan 0.000 0.272 103 P C 0.922 178.210 177.300 -0.019 0.000 1.223 103 P CA -0.271 62.801 63.100 -0.047 0.000 0.784 103 P CB 0.728 32.423 31.700 -0.009 0.000 0.923 104 V N 0.537 120.313 119.914 -0.230 0.000 2.231 104 V HA -0.347 3.773 4.120 0.000 0.000 0.250 104 V C 1.259 177.314 176.094 -0.064 0.000 1.058 104 V CA 2.509 64.665 62.300 -0.239 0.000 1.022 104 V CB -1.949 29.560 31.823 -0.523 0.000 0.640 104 V HN 0.406 nan 8.190 nan 0.000 0.445 105 D N 1.030 121.379 120.400 -0.084 0.000 2.149 105 D HA -0.149 4.491 4.640 0.000 0.000 0.198 105 D C 2.139 178.455 176.300 0.026 0.000 0.990 105 D CA 1.716 55.697 54.000 -0.032 0.000 0.839 105 D CB -0.436 40.342 40.800 -0.036 0.000 0.948 105 D HN 0.530 nan 8.370 nan 0.000 0.460 106 V N -0.813 119.142 119.914 0.068 0.000 2.719 106 V HA -0.064 4.056 4.120 0.000 0.000 0.252 106 V C 1.702 177.879 176.094 0.138 0.000 1.065 106 V CA 0.809 63.162 62.300 0.089 0.000 1.086 106 V CB -0.438 31.446 31.823 0.101 0.000 0.700 106 V HN 0.131 nan 8.190 nan 0.000 0.467 107 F N 2.270 122.214 119.950 -0.011 0.000 2.128 107 F HA -0.012 4.515 4.527 0.000 0.000 0.295 107 F C 1.954 177.778 175.800 0.040 0.000 1.100 107 F CA 2.348 60.310 58.000 -0.063 0.000 1.260 107 F CB -0.203 38.791 39.000 -0.011 0.000 1.009 107 F HN 0.347 nan 8.300 nan 0.000 0.476 108 I N -0.511 120.130 120.570 0.119 0.000 2.676 108 I HA -0.069 4.101 4.170 0.000 0.000 0.259 108 I C 2.140 178.262 176.117 0.007 0.000 1.194 108 I CA 1.501 62.836 61.300 0.058 0.000 1.473 108 I CB -1.427 36.626 38.000 0.088 0.000 1.096 108 I HN 0.144 nan 8.210 nan 0.000 0.443 109 S N -0.981 114.720 115.700 0.003 0.000 2.515 109 S HA -0.009 4.461 4.470 0.000 0.000 0.231 109 S C 0.660 175.194 174.600 -0.110 0.000 0.987 109 S CA 0.028 58.195 58.200 -0.055 0.000 0.936 109 S CB -1.074 62.075 63.200 -0.085 0.000 0.766 109 S HN 0.515 nan 8.310 nan 0.000 0.528 110 Y N 2.086 122.277 120.300 -0.182 0.000 2.346 110 Y HA 0.488 5.039 4.550 0.000 0.000 0.330 110 Y C 1.332 177.146 175.900 -0.143 0.000 1.178 110 Y CA -0.022 57.967 58.100 -0.186 0.000 1.331 110 Y CB 0.506 38.787 38.460 -0.298 0.000 1.253 110 Y HN 0.213 nan 8.280 nan 0.000 0.529 111 G N 2.380 111.207 108.800 0.045 0.000 2.356 111 G HA2 0.404 4.364 3.960 0.000 0.000 0.300 111 G HA3 0.404 4.364 3.960 0.000 0.000 0.300 111 G C 0.308 175.232 174.900 0.040 0.000 1.107 111 G CA 0.254 45.368 45.100 0.024 0.000 0.960 111 G HN 1.045 nan 8.290 nan 0.000 0.418 112 S N 2.059 117.769 115.700 0.016 0.000 4.150 112 S HA -0.295 4.175 4.470 0.000 0.000 0.575 112 S C 0.463 175.049 174.600 -0.023 0.000 1.878 112 S CA 1.382 59.589 58.200 0.013 0.000 4.245 112 S CB -1.385 61.839 63.200 0.040 0.000 0.231 112 S HN 0.715 nan 8.310 nan 0.000 0.469 113 E N 2.276 122.490 120.200 0.024 0.000 2.392 113 E HA 0.463 4.814 4.350 0.000 0.000 0.264 113 E C -0.050 176.512 176.600 -0.064 0.000 1.024 113 E CA 0.380 56.785 56.400 0.008 0.000 0.903 113 E CB 0.642 30.433 29.700 0.151 0.000 0.963 113 E HN 0.630 nan 8.360 nan 0.000 0.432 114 I N 0.876 121.283 120.570 -0.273 0.000 2.436 114 I HA 0.316 4.486 4.170 0.000 0.000 0.289 114 I C -1.084 174.909 176.117 -0.207 0.000 1.010 114 I CA -0.536 60.475 61.300 -0.480 0.000 1.098 114 I CB 1.268 38.476 38.000 -1.320 0.000 1.266 114 I HN 0.331 nan 8.210 nan 0.000 0.434 115 H N 6.171 125.113 119.070 -0.213 0.000 2.463 115 H HA 0.717 5.274 4.556 0.000 0.000 0.332 115 H C -1.010 174.246 175.328 -0.120 0.000 1.127 115 H CA -0.509 55.447 56.048 -0.153 0.000 1.238 115 H CB 1.780 31.499 29.762 -0.071 0.000 1.478 115 H HN 0.607 nan 8.280 nan 0.000 0.499 116 L N 3.241 124.413 121.223 -0.084 0.000 2.316 116 L HA 0.264 4.604 4.340 0.000 0.000 0.280 116 L C 0.816 177.741 176.870 0.093 0.000 1.006 116 L CA -0.556 54.236 54.840 -0.079 0.000 0.836 116 L CB 1.554 43.430 42.059 -0.304 0.000 1.221 116 L HN 0.456 nan 8.230 nan 0.000 0.418 117 V N 1.526 121.540 119.914 0.167 0.000 2.244 117 V HA -0.196 3.925 4.120 0.000 0.000 0.244 117 V C 1.544 177.746 176.094 0.180 0.000 1.042 117 V CA 1.809 64.204 62.300 0.158 0.000 1.006 117 V CB -0.343 31.574 31.823 0.157 0.000 0.641 117 V HN 1.060 nan 8.190 nan 0.000 0.446 118 E N -0.289 120.061 120.200 0.250 0.000 2.885 118 E HA -0.227 4.123 4.350 0.000 0.000 0.267 118 E C 0.292 176.999 176.600 0.179 0.000 1.100 118 E CA 1.139 57.690 56.400 0.251 0.000 0.779 118 E CB -1.369 28.527 29.700 0.327 0.000 1.383 118 E HN 0.635 nan 8.360 nan 0.000 0.443 119 T N -0.775 113.859 114.554 0.132 0.000 2.942 119 T HA 0.394 4.744 4.350 0.000 0.000 0.289 119 T C -0.617 174.127 174.700 0.074 0.000 1.044 119 T CA -0.755 61.397 62.100 0.087 0.000 1.023 119 T CB 0.987 69.886 68.868 0.052 0.000 1.123 119 T HN 0.007 nan 8.240 nan 0.000 0.512 120 D N 1.953 122.386 120.400 0.055 0.000 2.344 120 D HA 0.424 5.064 4.640 0.000 0.000 0.244 120 D C 0.204 176.522 176.300 0.029 0.000 1.134 120 D CA 0.526 54.552 54.000 0.043 0.000 0.930 120 D CB 0.567 41.388 40.800 0.036 0.000 1.175 120 D HN 1.008 nan 8.370 nan 0.000 0.437 121 K N 1.217 121.629 120.400 0.020 0.000 5.294 121 K HA -0.190 4.131 4.320 0.000 0.000 0.344 121 K C -0.374 176.230 176.600 0.007 0.000 0.909 121 K CA 0.881 57.174 56.287 0.009 0.000 1.081 121 K CB -1.576 30.930 32.500 0.009 0.000 1.814 121 K HN 0.431 nan 8.250 nan 0.000 0.407 122 R N 0.742 121.242 120.500 -0.001 0.000 2.771 122 R HA 0.373 4.713 4.340 0.000 0.000 0.274 122 R C 1.187 177.477 176.300 -0.016 0.000 0.987 122 R CA -0.620 55.478 56.100 -0.003 0.000 0.908 122 R CB 1.275 31.578 30.300 0.006 0.000 1.213 122 R HN 0.696 nan 8.270 nan 0.000 0.468 123 Q N 1.093 120.884 119.800 -0.014 0.000 2.002 123 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 123 Q C -0.090 175.892 176.000 -0.030 0.000 0.988 123 Q CA 1.809 57.600 55.803 -0.019 0.000 0.843 123 Q CB 0.157 28.887 28.738 -0.014 0.000 0.908 123 Q HN 0.299 nan 8.270 nan 0.000 0.420 124 R N 0.252 120.735 120.500 -0.028 0.000 2.919 124 R HA 0.338 4.678 4.340 0.000 0.000 0.260 124 R C -0.895 175.375 176.300 -0.050 0.000 1.067 124 R CA -0.672 55.404 56.100 -0.040 0.000 1.003 124 R CB 0.944 31.233 30.300 -0.020 0.000 1.192 124 R HN -0.055 nan 8.270 nan 0.000 0.488 125 K N 1.013 121.362 120.400 -0.085 0.000 2.138 125 K HA 0.508 4.828 4.320 0.000 0.000 0.263 125 K C -2.256 174.380 176.600 0.061 0.000 0.965 125 K CA -1.865 54.374 56.287 -0.080 0.000 0.868 125 K CB 0.950 33.213 32.500 -0.394 0.000 1.083 125 K HN 0.355 nan 8.250 nan 0.000 0.443 126 P HA 0.079 nan 4.420 nan 0.000 0.274 126 P C 0.041 177.525 177.300 0.307 0.000 1.231 126 P CA -0.545 62.681 63.100 0.211 0.000 0.790 126 P CB 0.914 32.755 31.700 0.236 0.000 0.951 127 R N 1.267 121.937 120.500 0.284 0.000 2.355 127 R HA -0.085 4.255 4.340 0.000 0.000 0.219 127 R C 1.535 178.177 176.300 0.571 0.000 1.107 127 R CA 1.578 57.881 56.100 0.337 0.000 1.021 127 R CB -0.386 30.026 30.300 0.186 0.000 0.852 127 R HN 0.656 nan 8.270 nan 0.000 0.475 128 S N -0.997 115.066 115.700 0.605 0.000 2.501 128 S HA -0.082 4.388 4.470 0.000 0.000 0.220 128 S C 1.693 176.762 174.600 0.782 0.000 0.997 128 S CA -0.066 58.614 58.200 0.799 0.000 0.919 128 S CB -0.484 63.045 63.200 0.549 0.000 0.778 128 S HN 0.428 nan 8.310 nan 0.000 0.523 129 F N 3.596 123.812 119.950 0.444 0.000 2.063 129 F HA -0.037 4.491 4.527 0.000 0.000 0.298 129 F C 2.016 177.946 175.800 0.217 0.000 1.109 129 F CA 1.692 59.889 58.000 0.329 0.000 1.212 129 F CB -0.926 38.193 39.000 0.199 0.000 0.973 129 F HN 0.315 nan 8.300 nan 0.000 0.480 130 G N -2.093 106.609 108.800 -0.163 0.000 3.186 130 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 130 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 130 G C 0.220 174.747 174.900 -0.622 0.000 1.222 130 G CA 0.249 45.036 45.100 -0.522 0.000 0.921 130 G HN 0.597 nan 8.290 nan 0.000 0.504 131 Y N -1.175 119.041 120.300 -0.140 0.000 2.527 131 Y HA 0.340 4.890 4.550 0.000 0.000 0.247 131 Y C 1.513 177.144 175.900 -0.448 0.000 1.138 131 Y CA -0.990 56.963 58.100 -0.244 0.000 1.228 131 Y CB 0.527 38.793 38.460 -0.322 0.000 1.252 131 Y HN -0.056 nan 8.280 nan 0.000 0.531 132 R N 2.127 122.329 120.500 -0.497 0.000 2.486 132 R HA -0.119 4.221 4.340 0.000 0.000 0.303 132 R C 0.349 176.342 176.300 -0.510 0.000 0.958 132 R CA 0.647 56.206 56.100 -0.901 0.000 1.077 132 R CB -0.027 29.853 30.300 -0.699 0.000 0.921 132 R HN 0.242 nan 8.270 nan 0.000 0.406 133 E N 1.560 121.468 120.200 -0.486 0.000 2.494 133 E HA -0.257 4.093 4.350 0.000 0.000 0.249 133 E C -0.479 175.928 176.600 -0.322 0.000 1.184 133 E CA 1.048 57.280 56.400 -0.281 0.000 0.727 133 E CB -0.773 28.944 29.700 0.028 0.000 1.281 133 E HN 0.697 nan 8.360 nan 0.000 0.405 134 A N -0.360 122.159 122.820 -0.501 0.000 2.810 134 A HA 0.124 4.444 4.320 0.000 0.000 0.247 134 A C 0.891 178.127 177.584 -0.581 0.000 1.576 134 A CA 0.107 51.853 52.037 -0.485 0.000 1.294 134 A CB -0.852 17.892 19.000 -0.427 0.000 0.976 134 A HN 0.528 nan 8.150 nan 0.000 0.631 135 W N -0.502 120.691 121.300 -0.179 0.000 2.387 135 W HA -0.205 4.455 4.660 0.000 0.000 0.272 135 W C 2.089 178.579 176.519 -0.047 0.000 1.224 135 W CA 1.493 58.788 57.345 -0.084 0.000 1.210 135 W CB -0.471 28.984 29.460 -0.009 0.000 1.125 135 W HN 0.930 nan 8.180 nan 0.000 0.572 136 H N -1.541 117.638 119.070 0.182 0.000 2.457 136 H HA -0.080 4.476 4.556 0.000 0.000 0.294 136 H C 1.814 177.189 175.328 0.078 0.000 1.064 136 H CA 1.590 57.714 56.048 0.127 0.000 1.330 136 H CB -1.080 28.728 29.762 0.076 0.000 1.395 136 H HN 0.153 nan 8.280 nan 0.000 0.541 137 L N 0.515 121.554 121.223 -0.306 0.000 2.191 137 L HA -0.085 4.255 4.340 0.000 0.000 0.212 137 L C 2.405 179.230 176.870 -0.075 0.000 1.103 137 L CA 1.416 56.202 54.840 -0.090 0.000 0.769 137 L CB -0.349 41.675 42.059 -0.059 0.000 0.908 137 L HN 0.507 nan 8.230 nan 0.000 0.438 138 I N -2.734 117.602 120.570 -0.391 0.000 3.226 138 I HA -0.087 4.083 4.170 0.000 0.000 0.277 138 I C 2.052 178.057 176.117 -0.187 0.000 1.243 138 I CA 0.810 61.750 61.300 -0.600 0.000 1.459 138 I CB 0.149 37.504 38.000 -1.075 0.000 1.093 138 I HN 0.074 nan 8.210 nan 0.000 0.453 139 L N 0.429 121.654 121.223 0.003 0.000 2.072 139 L HA -0.097 4.244 4.340 0.000 0.000 0.205 139 L C 2.674 179.588 176.870 0.074 0.000 1.079 139 L CA 1.328 56.218 54.840 0.083 0.000 0.752 139 L CB -0.413 41.768 42.059 0.205 0.000 0.906 139 L HN 0.348 nan 8.230 nan 0.000 0.436 140 Q N 0.060 119.922 119.800 0.103 0.000 1.975 140 Q HA -0.224 4.116 4.340 0.000 0.000 0.205 140 Q C 1.025 177.086 176.000 0.101 0.000 0.990 140 Q CA 1.230 57.099 55.803 0.111 0.000 0.845 140 Q CB -0.143 28.679 28.738 0.140 0.000 0.913 140 Q HN 0.187 nan 8.270 nan 0.000 0.420 141 K N -0.153 120.334 120.400 0.145 0.000 2.382 141 K HA 0.090 4.410 4.320 0.000 0.000 0.286 141 K C 0.121 176.775 176.600 0.090 0.000 1.062 141 K CA 0.736 57.108 56.287 0.141 0.000 1.000 141 K CB -0.018 32.626 32.500 0.241 0.000 0.954 141 K HN 0.399 nan 8.250 nan 0.000 0.470 142 G N 2.732 111.558 108.800 0.043 0.000 3.638 142 G HA2 -0.244 3.716 3.960 0.000 0.000 0.196 142 G HA3 -0.244 3.716 3.960 0.000 0.000 0.196 142 G C 0.906 175.809 174.900 0.006 0.000 1.315 142 G CA 0.104 45.205 45.100 0.001 0.000 0.944 142 G HN 0.640 nan 8.290 nan 0.000 0.434 143 A N 1.107 123.941 122.820 0.024 0.000 1.929 143 A HA 0.557 4.877 4.320 0.000 0.000 0.216 143 A C 2.724 180.325 177.584 0.028 0.000 1.176 143 A CA 2.571 54.626 52.037 0.029 0.000 0.628 143 A CB -0.732 18.293 19.000 0.041 0.000 0.816 143 A HN 1.674 nan 8.150 nan 0.000 0.444 144 A N -0.906 121.935 122.820 0.035 0.000 1.930 144 A HA -0.138 4.182 4.320 0.000 0.000 0.217 144 A C 2.127 179.723 177.584 0.020 0.000 1.175 144 A CA 1.922 53.978 52.037 0.031 0.000 0.627 144 A CB -0.440 18.585 19.000 0.042 0.000 0.815 144 A HN 0.542 nan 8.150 nan 0.000 0.443 145 Q N 0.116 119.925 119.800 0.016 0.000 1.990 145 Q HA 0.027 4.367 4.340 0.000 0.000 0.200 145 Q C 1.347 177.349 176.000 0.003 0.000 0.980 145 Q CA 1.894 57.700 55.803 0.005 0.000 0.832 145 Q CB -0.630 28.107 28.738 -0.002 0.000 0.897 145 Q HN 0.525 nan 8.270 nan 0.000 0.427 146 K N 2.071 122.473 120.400 0.003 0.000 2.472 146 K HA 0.086 4.406 4.320 0.000 0.000 0.280 146 K C -0.023 176.581 176.600 0.007 0.000 1.028 146 K CA 0.438 56.727 56.287 0.004 0.000 1.045 146 K CB -0.529 31.974 32.500 0.004 0.000 0.902 146 K HN 0.406 nan 8.250 nan 0.000 0.478 147 E N 0.000 120.203 120.200 0.006 0.000 2.725 147 E HA 0.000 4.350 4.350 0.000 0.000 0.291 147 E CA 0.000 56.404 56.400 0.007 0.000 0.976 147 E CB 0.000 29.705 29.700 0.009 0.000 0.812 147 E HN 0.000 nan 8.360 nan 0.000 0.440