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 3kw1_1_G DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.073 176.300 -0.379 0.000 1.140 5 M CA 0.000 54.823 55.300 -0.795 0.000 0.988 5 M CB 0.000 32.083 32.600 -0.862 0.000 1.302 6 R N 2.862 123.189 120.500 -0.289 0.000 2.265 6 R HA 0.750 5.089 4.340 -0.001 0.000 0.319 6 R C -0.734 175.457 176.300 -0.182 0.000 1.006 6 R CA -0.498 55.501 56.100 -0.168 0.000 0.880 6 R CB 0.782 31.032 30.300 -0.083 0.000 1.077 6 R HN 0.611 nan 8.270 nan 0.000 0.454 7 V N 2.555 122.367 119.914 -0.169 0.000 2.584 7 V HA 0.320 4.440 4.120 -0.001 0.000 0.303 7 V C 1.860 177.893 176.094 -0.100 0.000 1.035 7 V CA 2.334 64.539 62.300 -0.159 0.000 1.172 7 V CB 0.626 32.369 31.823 -0.133 0.000 0.896 7 V HN 1.519 nan 8.190 nan 0.000 0.486 8 G N 3.570 112.317 108.800 -0.087 0.000 2.213 8 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.226 8 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.226 8 G C 0.145 175.050 174.900 0.009 0.000 0.992 8 G CA 0.089 45.171 45.100 -0.030 0.000 0.632 8 G HN 0.653 nan 8.290 nan 0.000 0.511 9 E N 1.851 122.051 120.200 0.001 0.000 2.415 9 E HA 0.276 4.626 4.350 -0.001 0.000 0.263 9 E C 0.960 177.651 176.600 0.152 0.000 0.995 9 E CA 0.145 56.586 56.400 0.070 0.000 0.915 9 E CB 0.306 30.040 29.700 0.057 0.000 0.951 9 E HN 0.624 nan 8.360 nan 0.000 0.449 10 R N 2.661 123.267 120.500 0.176 0.000 2.828 10 R HA 0.610 4.949 4.340 -0.001 0.000 0.264 10 R C -0.847 175.642 176.300 0.316 0.000 1.022 10 R CA -0.759 55.481 56.100 0.233 0.000 1.021 10 R CB 1.124 31.512 30.300 0.147 0.000 1.163 10 R HN 0.347 nan 8.270 nan 0.000 0.494 11 F N -0.047 119.971 119.950 0.113 0.000 2.581 11 F HA 0.444 4.970 4.527 -0.001 0.000 0.311 11 F C -1.396 174.423 175.800 0.031 0.000 1.113 11 F CA -0.446 57.590 58.000 0.060 0.000 0.935 11 F CB 2.709 41.727 39.000 0.029 0.000 1.232 11 F HN 0.553 nan 8.300 nan 0.000 0.445 12 T N 4.104 118.125 114.554 -0.888 0.000 2.856 12 T HA 0.400 4.750 4.350 -0.001 0.000 0.283 12 T C -1.891 172.271 174.700 -0.896 0.000 1.008 12 T CA -0.374 61.336 62.100 -0.650 0.000 0.997 12 T CB 1.030 69.704 68.868 -0.322 0.000 0.992 12 T HN 0.633 nan 8.240 nan 0.000 0.454 13 H N 1.746 120.448 119.070 -0.614 0.000 3.018 13 H HA 0.419 4.974 4.556 -0.001 0.000 0.334 13 H C -1.392 173.767 175.328 -0.282 0.000 0.983 13 H CA -0.692 55.062 56.048 -0.491 0.000 1.363 13 H CB 0.821 30.327 29.762 -0.426 0.000 1.668 13 H HN 0.440 nan 8.280 nan 0.000 0.513 14 D N 4.331 124.501 120.400 -0.385 0.000 2.198 14 D HA 0.296 4.936 4.640 -0.001 0.000 0.247 14 D C -0.950 175.176 176.300 -0.291 0.000 1.010 14 D CA -0.235 53.594 54.000 -0.285 0.000 0.880 14 D CB 2.077 42.767 40.800 -0.183 0.000 1.209 14 D HN 0.368 nan 8.370 nan 0.000 0.451 15 F N 1.417 121.133 119.950 -0.390 0.000 2.839 15 F HA 0.173 4.699 4.527 -0.001 0.000 0.344 15 F C -1.362 174.270 175.800 -0.279 0.000 1.242 15 F CA -0.719 57.066 58.000 -0.358 0.000 1.091 15 F CB 0.972 39.718 39.000 -0.423 0.000 1.374 15 F HN 0.035 nan 8.300 nan 0.000 0.553 16 V N 6.428 125.902 119.914 -0.735 0.000 2.479 16 V HA 0.144 4.263 4.120 -0.001 0.000 0.281 16 V C 0.078 175.600 176.094 -0.954 0.000 1.031 16 V CA -0.377 61.533 62.300 -0.650 0.000 1.038 16 V CB 0.969 32.531 31.823 -0.435 0.000 0.981 16 V HN 0.505 nan 8.190 nan 0.000 0.478 17 V N 9.686 129.194 119.914 -0.675 0.000 2.439 17 V HA 0.171 4.291 4.120 -0.001 0.000 0.271 17 V C -1.625 174.175 176.094 -0.490 0.000 1.040 17 V CA -1.148 60.773 62.300 -0.633 0.000 1.002 17 V CB 0.782 32.247 31.823 -0.596 0.000 1.000 17 V HN 0.777 nan 8.190 nan 0.000 0.477 18 P HA 0.272 nan 4.420 nan 0.000 0.274 18 P C -2.306 174.736 177.300 -0.429 0.000 1.256 18 P CA -1.976 60.819 63.100 -0.507 0.000 0.795 18 P CB 0.274 31.482 31.700 -0.820 0.000 1.038 19 P HA -0.120 nan 4.420 nan 0.000 0.222 19 P C 0.717 177.860 177.300 -0.261 0.000 1.147 19 P CA 1.545 64.554 63.100 -0.151 0.000 0.790 19 P CB -0.639 31.038 31.700 -0.039 0.000 0.780 20 H N -2.968 115.859 119.070 -0.404 0.000 2.538 20 H HA 0.278 4.834 4.556 -0.001 0.000 0.286 20 H C 0.675 175.721 175.328 -0.471 0.000 1.035 20 H CA -0.041 55.531 56.048 -0.794 0.000 1.169 20 H CB -0.222 29.229 29.762 -0.517 0.000 1.417 20 H HN -0.153 nan 8.280 nan 0.000 0.567 21 K N 1.565 121.739 120.400 -0.377 0.000 2.576 21 K HA 0.119 4.438 4.320 -0.001 0.000 0.209 21 K C 0.188 176.958 176.600 0.284 0.000 1.049 21 K CA 0.094 56.168 56.287 -0.355 0.000 1.140 21 K CB 0.360 32.731 32.500 -0.215 0.000 0.871 21 K HN 0.553 nan 8.250 nan 0.000 0.479 22 T N -3.493 111.294 114.554 0.388 0.000 2.881 22 T HA 0.227 4.577 4.350 -0.001 0.000 0.278 22 T C 1.757 176.672 174.700 0.358 0.000 0.982 22 T CA -0.764 61.577 62.100 0.403 0.000 0.989 22 T CB 1.307 70.388 68.868 0.356 0.000 1.058 22 T HN -0.179 nan 8.240 nan 0.000 0.529 23 V N 1.670 121.668 119.914 0.139 0.000 2.277 23 V HA -0.290 3.829 4.120 -0.001 0.000 0.253 23 V C 2.893 178.856 176.094 -0.218 0.000 1.067 23 V CA 2.351 64.552 62.300 -0.166 0.000 1.047 23 V CB -1.124 30.563 31.823 -0.227 0.000 0.649 23 V HN 0.840 nan 8.190 nan 0.000 0.447 24 R N -1.042 119.415 120.500 -0.072 0.000 2.148 24 R HA -0.075 4.265 4.340 -0.001 0.000 0.227 24 R C 2.212 178.412 176.300 -0.167 0.000 1.103 24 R CA 1.132 57.169 56.100 -0.105 0.000 0.983 24 R CB -0.442 29.761 30.300 -0.162 0.000 0.874 24 R HN 0.644 nan 8.270 nan 0.000 0.451 25 H N -0.062 119.108 119.070 0.166 0.000 2.502 25 H HA -0.010 4.546 4.556 -0.001 0.000 0.283 25 H C 1.890 177.359 175.328 0.236 0.000 1.015 25 H CA 0.742 56.930 56.048 0.233 0.000 1.298 25 H CB 0.127 30.061 29.762 0.288 0.000 1.411 25 H HN 0.086 nan 8.280 nan 0.000 0.556 26 L N -0.042 121.284 121.223 0.171 0.000 2.093 26 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 26 L C -0.004 176.693 176.870 -0.289 0.000 1.085 26 L CA 1.622 56.331 54.840 -0.218 0.000 0.755 26 L CB -0.115 41.658 42.059 -0.476 0.000 0.904 26 L HN 0.063 nan 8.230 nan 0.000 0.435 27 Y N -1.193 119.087 120.300 -0.033 0.000 2.628 27 Y HA 0.314 4.863 4.550 -0.001 0.000 0.354 27 Y C -1.797 174.147 175.900 0.074 0.000 1.061 27 Y CA -1.886 56.246 58.100 0.052 0.000 1.251 27 Y CB 0.662 39.212 38.460 0.149 0.000 1.098 27 Y HN 0.043 nan 8.280 nan 0.000 0.626 28 P HA -0.180 nan 4.420 nan 0.000 0.222 28 P C 1.130 178.496 177.300 0.110 0.000 1.147 28 P CA 1.332 64.486 63.100 0.089 0.000 0.790 28 P CB 0.385 32.125 31.700 0.066 0.000 0.780 29 E N -0.460 119.826 120.200 0.143 0.000 2.516 29 E HA -0.017 4.333 4.350 -0.001 0.000 0.199 29 E C 0.202 176.866 176.600 0.106 0.000 1.069 29 E CA 0.348 56.819 56.400 0.119 0.000 0.876 29 E CB -0.540 29.237 29.700 0.128 0.000 0.843 29 E HN 0.075 nan 8.360 nan 0.000 0.530 30 S N 1.867 117.649 115.700 0.137 0.000 2.448 30 S HA 0.346 4.815 4.470 -0.001 0.000 0.320 30 S C -2.012 172.605 174.600 0.028 0.000 1.071 30 S CA -1.677 56.553 58.200 0.050 0.000 1.113 30 S CB 1.552 64.788 63.200 0.060 0.000 0.972 30 S HN -0.187 nan 8.310 nan 0.000 0.465 31 P HA 0.083 nan 4.420 nan 0.000 0.225 31 P C 0.664 177.961 177.300 -0.004 0.000 1.156 31 P CA 0.619 63.722 63.100 0.005 0.000 0.787 31 P CB 0.208 31.904 31.700 -0.007 0.000 0.802 32 E N -1.212 118.922 120.200 -0.110 0.000 2.208 32 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 32 E C 1.105 177.704 176.600 -0.002 0.000 0.988 32 E CA 1.004 57.325 56.400 -0.131 0.000 0.828 32 E CB -0.729 28.773 29.700 -0.329 0.000 0.763 32 E HN 0.262 nan 8.360 nan 0.000 0.478 33 F N -0.300 119.655 119.950 0.008 0.000 2.754 33 F HA 0.350 4.876 4.527 -0.001 0.000 0.297 33 F C 1.980 177.846 175.800 0.111 0.000 1.122 33 F CA -0.032 57.907 58.000 -0.103 0.000 1.400 33 F CB -0.582 38.229 39.000 -0.316 0.000 1.117 33 F HN -0.016 nan 8.300 nan 0.000 0.587 34 A N 0.288 123.264 122.820 0.261 0.000 1.948 34 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 34 A C 1.837 179.532 177.584 0.185 0.000 1.177 34 A CA 1.887 54.026 52.037 0.170 0.000 0.636 34 A CB -0.564 18.500 19.000 0.106 0.000 0.815 34 A HN 0.453 nan 8.150 nan 0.000 0.449 35 E N -1.666 118.676 120.200 0.237 0.000 2.465 35 E HA 0.194 4.543 4.350 -0.001 0.000 0.195 35 E C -0.817 175.914 176.600 0.219 0.000 1.028 35 E CA -0.647 55.863 56.400 0.182 0.000 0.899 35 E CB 0.091 29.854 29.700 0.104 0.000 1.032 35 E HN 0.525 nan 8.360 nan 0.000 0.468 36 F N 2.992 123.004 119.950 0.103 0.000 2.589 36 F HA 0.047 4.574 4.527 -0.001 0.000 0.352 36 F C -1.418 174.424 175.800 0.071 0.000 1.168 36 F CA -1.953 56.107 58.000 0.099 0.000 1.353 36 F CB -0.070 39.006 39.000 0.128 0.000 1.116 36 F HN -0.052 nan 8.300 nan 0.000 0.608 37 P HA -0.104 nan 4.420 nan 0.000 0.264 37 P C -0.535 176.867 177.300 0.170 0.000 1.179 37 P CA 0.294 63.462 63.100 0.113 0.000 0.763 37 P CB 0.401 32.141 31.700 0.068 0.000 0.806 38 E N 1.659 121.940 120.200 0.134 0.000 2.028 38 E HA 0.202 4.552 4.350 -0.001 0.000 0.275 38 E C -0.031 176.654 176.600 0.142 0.000 1.171 38 E CA -0.204 56.286 56.400 0.151 0.000 1.186 38 E CB -0.037 29.738 29.700 0.124 0.000 1.256 38 E HN 0.250 nan 8.360 nan 0.000 0.474 39 V N -1.271 118.747 119.914 0.172 0.000 2.823 39 V HA 0.470 4.590 4.120 -0.001 0.000 0.312 39 V C 0.027 176.290 176.094 0.282 0.000 1.072 39 V CA -1.335 61.076 62.300 0.184 0.000 0.937 39 V CB 1.581 33.483 31.823 0.131 0.000 1.013 39 V HN 0.154 nan 8.190 nan 0.000 0.430 40 F N 3.526 123.554 119.950 0.129 0.000 2.580 40 F HA 0.434 4.961 4.527 -0.001 0.000 0.398 40 F C 0.918 176.875 175.800 0.261 0.000 1.023 40 F CA 0.492 58.606 58.000 0.190 0.000 1.188 40 F CB -0.155 38.955 39.000 0.182 0.000 1.005 40 F HN 1.026 nan 8.300 nan 0.000 0.546 41 A N 5.126 127.997 122.820 0.086 0.000 2.371 41 A HA 0.318 4.637 4.320 -0.001 0.000 0.257 41 A C 1.301 178.787 177.584 -0.163 0.000 1.089 41 A CA 0.139 52.162 52.037 -0.024 0.000 0.794 41 A CB 0.242 19.199 19.000 -0.072 0.000 1.029 41 A HN 0.892 nan 8.150 nan 0.000 0.488 42 T N 2.361 116.912 114.554 -0.006 0.000 2.665 42 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 42 T C 2.089 176.666 174.700 -0.205 0.000 1.035 42 T CA 2.249 64.329 62.100 -0.035 0.000 1.151 42 T CB -0.514 68.420 68.868 0.111 0.000 0.862 42 T HN 0.945 nan 8.240 nan 0.000 0.438 43 G N 0.587 109.240 108.800 -0.245 0.000 2.469 43 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.219 43 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.219 43 G C 1.237 175.936 174.900 -0.334 0.000 1.150 43 G CA 0.589 45.502 45.100 -0.311 0.000 0.763 43 G HN 0.433 nan 8.290 nan 0.000 0.561 44 F N 0.066 119.832 119.950 -0.308 0.000 2.206 44 F HA 0.182 4.708 4.527 -0.001 0.000 0.298 44 F C 2.694 178.224 175.800 -0.450 0.000 1.090 44 F CA 1.071 58.869 58.000 -0.336 0.000 1.323 44 F CB -0.400 38.416 39.000 -0.307 0.000 1.028 44 F HN 0.120 nan 8.300 nan 0.000 0.492 45 M N -0.626 118.636 119.600 -0.564 0.000 2.159 45 M HA -0.152 4.328 4.480 -0.001 0.000 0.263 45 M C 1.871 178.091 176.300 -0.134 0.000 1.063 45 M CA 1.447 56.544 55.300 -0.338 0.000 1.110 45 M CB -0.229 32.113 32.600 -0.429 0.000 1.374 45 M HN -0.018 nan 8.290 nan 0.000 0.411 46 V N 0.597 120.409 119.914 -0.170 0.000 2.358 46 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 46 V C 2.617 178.635 176.094 -0.125 0.000 1.047 46 V CA 2.110 64.321 62.300 -0.148 0.000 1.035 46 V CB -1.463 30.275 31.823 -0.142 0.000 0.658 46 V HN 0.737 nan 8.190 nan 0.000 0.452 47 G N -0.432 108.328 108.800 -0.067 0.000 2.442 47 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.219 47 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.219 47 G C 1.565 176.521 174.900 0.094 0.000 1.141 47 G CA 1.147 46.246 45.100 -0.002 0.000 0.763 47 G HN 0.441 nan 8.290 nan 0.000 0.554 48 L N 0.218 121.527 121.223 0.143 0.000 2.109 48 L HA 0.206 4.545 4.340 -0.001 0.000 0.207 48 L C 2.852 179.820 176.870 0.162 0.000 1.086 48 L CA 1.393 56.372 54.840 0.232 0.000 0.760 48 L CB -0.317 41.862 42.059 0.201 0.000 0.910 48 L HN 0.226 nan 8.230 nan 0.000 0.437 49 M N -1.071 118.553 119.600 0.040 0.000 2.117 49 M HA -0.206 4.273 4.480 -0.001 0.000 0.262 49 M C 2.074 178.293 176.300 -0.135 0.000 1.065 49 M CA 1.727 57.002 55.300 -0.042 0.000 1.114 49 M CB -0.417 32.131 32.600 -0.088 0.000 1.361 49 M HN 0.257 nan 8.290 nan 0.000 0.408 50 E N -0.626 119.449 120.200 -0.208 0.000 2.110 50 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 50 E C 1.753 178.344 176.600 -0.015 0.000 0.988 50 E CA 1.137 57.409 56.400 -0.214 0.000 0.804 50 E CB -0.235 29.352 29.700 -0.188 0.000 0.745 50 E HN 0.599 nan 8.360 nan 0.000 0.458 51 W N 1.809 123.003 121.300 -0.178 0.000 2.363 51 W HA -0.081 4.579 4.660 -0.001 0.000 0.296 51 W C 2.225 178.531 176.519 -0.355 0.000 1.212 51 W CA 1.504 58.730 57.345 -0.198 0.000 1.260 51 W CB -0.688 28.709 29.460 -0.105 0.000 1.131 51 W HN 0.002 nan 8.180 nan 0.000 0.530 52 A N -0.098 122.552 122.820 -0.283 0.000 1.883 52 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 52 A C 2.177 179.597 177.584 -0.274 0.000 1.186 52 A CA 2.266 54.110 52.037 -0.321 0.000 0.624 52 A CB -1.458 17.503 19.000 -0.064 0.000 0.822 52 A HN 0.332 nan 8.150 nan 0.000 0.444 53 C N -1.453 117.599 119.300 -0.414 0.000 2.450 53 C HA 0.009 4.468 4.460 -0.001 0.000 0.279 53 C C 2.726 177.400 174.990 -0.527 0.000 1.335 53 C CA 0.756 59.246 59.018 -0.880 0.000 1.749 53 C CB -1.189 25.923 27.740 -1.045 0.000 1.963 53 C HN 0.450 nan 8.230 nan 0.000 0.501 54 V N 1.023 120.792 119.914 -0.242 0.000 2.295 54 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 54 V C 2.623 178.636 176.094 -0.136 0.000 1.049 54 V CA 1.862 64.099 62.300 -0.105 0.000 1.024 54 V CB -0.594 31.224 31.823 -0.008 0.000 0.648 54 V HN 0.511 nan 8.190 nan 0.000 0.447 55 R N 0.021 120.394 120.500 -0.211 0.000 2.081 55 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 55 R C 2.428 178.422 176.300 -0.510 0.000 1.131 55 R CA 1.486 57.387 56.100 -0.332 0.000 0.960 55 R CB -0.620 29.420 30.300 -0.432 0.000 0.856 55 R HN 0.535 nan 8.270 nan 0.000 0.436 56 A N 1.911 124.334 122.820 -0.660 0.000 1.933 56 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 56 A C 2.199 179.806 177.584 0.038 0.000 1.175 56 A CA 1.705 53.480 52.037 -0.438 0.000 0.628 56 A CB -0.510 18.320 19.000 -0.282 0.000 0.814 56 A HN 0.440 nan 8.150 nan 0.000 0.444 57 M N -1.997 117.660 119.600 0.095 0.000 2.558 57 M HA 0.340 4.820 4.480 -0.001 0.000 0.255 57 M C 1.902 178.333 176.300 0.219 0.000 1.113 57 M CA 1.055 56.535 55.300 0.299 0.000 1.097 57 M CB -0.335 32.467 32.600 0.337 0.000 1.426 57 M HN 0.199 nan 8.290 nan 0.000 0.488 58 A N 2.184 125.034 122.820 0.051 0.000 1.908 58 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 58 A C -0.282 177.279 177.584 -0.038 0.000 1.181 58 A CA 1.383 53.419 52.037 -0.002 0.000 0.627 58 A CB -1.971 16.997 19.000 -0.053 0.000 0.818 58 A HN 0.486 nan 8.150 nan 0.000 0.445 59 P HA -0.068 nan 4.420 nan 0.000 0.234 59 P C 0.048 177.062 177.300 -0.477 0.000 1.167 59 P CA 0.898 63.783 63.100 -0.358 0.000 0.763 59 P CB -0.133 31.220 31.700 -0.578 0.000 0.835 60 Y N -2.036 118.266 120.300 0.003 0.000 2.467 60 Y HA 0.240 4.789 4.550 -0.001 0.000 0.250 60 Y C 1.076 176.979 175.900 0.006 0.000 1.155 60 Y CA -0.500 57.604 58.100 0.007 0.000 1.249 60 Y CB -0.191 38.278 38.460 0.015 0.000 1.146 60 Y HN -0.178 nan 8.280 nan 0.000 0.524 61 L N 1.174 122.464 121.223 0.112 0.000 2.417 61 L HA 0.155 4.495 4.340 -0.001 0.000 0.268 61 L C 0.453 177.346 176.870 0.039 0.000 1.158 61 L CA -0.500 54.383 54.840 0.070 0.000 0.819 61 L CB 0.558 42.646 42.059 0.047 0.000 1.112 61 L HN 0.074 nan 8.230 nan 0.000 0.458 62 E N 2.299 122.520 120.200 0.034 0.000 2.374 62 E HA 0.233 4.583 4.350 -0.001 0.000 0.260 62 E C -2.181 174.427 176.600 0.014 0.000 1.101 62 E CA -1.999 54.413 56.400 0.021 0.000 0.907 62 E CB 0.103 29.816 29.700 0.021 0.000 1.014 62 E HN 0.275 nan 8.360 nan 0.000 0.427 63 P HA 0.082 nan 4.420 nan 0.000 0.265 63 P C 0.650 177.957 177.300 0.012 0.000 1.193 63 P CA 0.856 63.961 63.100 0.008 0.000 0.765 63 P CB 0.454 32.157 31.700 0.005 0.000 0.823 64 G N 1.659 110.467 108.800 0.014 0.000 2.234 64 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.235 64 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.235 64 G C -0.042 174.870 174.900 0.020 0.000 0.997 64 G CA -0.325 44.786 45.100 0.018 0.000 0.623 64 G HN 0.565 nan 8.290 nan 0.000 0.514 65 E N 0.514 120.725 120.200 0.017 0.000 2.266 65 E HA 0.557 4.906 4.350 -0.001 0.000 0.277 65 E C 0.648 177.253 176.600 0.008 0.000 1.018 65 E CA 0.023 56.432 56.400 0.014 0.000 0.840 65 E CB 1.580 31.290 29.700 0.018 0.000 1.082 65 E HN 0.456 nan 8.360 nan 0.000 0.395 66 G N 0.633 109.429 108.800 -0.007 0.000 3.176 66 G HA2 0.585 4.544 3.960 -0.001 0.000 0.272 66 G HA3 0.585 4.544 3.960 -0.001 0.000 0.272 66 G C -1.000 173.876 174.900 -0.040 0.000 1.349 66 G CA -0.523 44.565 45.100 -0.020 0.000 0.953 66 G HN 0.493 nan 8.290 nan 0.000 0.559 67 S N -1.532 114.135 115.700 -0.054 0.000 2.618 67 S HA 0.821 5.291 4.470 -0.001 0.000 0.277 67 S C -1.258 173.275 174.600 -0.112 0.000 1.138 67 S CA -0.734 57.422 58.200 -0.073 0.000 0.844 67 S CB 1.764 64.958 63.200 -0.011 0.000 1.127 67 S HN 0.618 nan 8.310 nan 0.000 0.474 68 L N 1.013 122.154 121.223 -0.136 0.000 2.388 68 L HA 0.736 5.076 4.340 -0.001 0.000 0.264 68 L C 0.657 177.503 176.870 -0.041 0.000 0.998 68 L CA -1.002 53.765 54.840 -0.122 0.000 0.817 68 L CB 2.125 44.035 42.059 -0.248 0.000 1.338 68 L HN 1.007 nan 8.230 nan 0.000 0.414 69 G N -0.575 108.251 108.800 0.044 0.000 2.378 69 G HA2 0.396 4.355 3.960 -0.001 0.000 0.255 69 G HA3 0.396 4.355 3.960 -0.001 0.000 0.255 69 G C 0.626 175.558 174.900 0.055 0.000 1.270 69 G CA 0.280 45.464 45.100 0.141 0.000 0.876 69 G HN 0.760 nan 8.290 nan 0.000 0.521 70 T N -1.559 112.994 114.554 -0.001 0.000 2.959 70 T HA 0.604 4.953 4.350 -0.001 0.000 0.254 70 T C 0.620 175.337 174.700 0.028 0.000 1.003 70 T CA 0.643 62.745 62.100 0.003 0.000 0.950 70 T CB 0.525 69.377 68.868 -0.026 0.000 1.090 70 T HN 1.400 nan 8.240 nan 0.000 0.503 71 A N 0.453 123.303 122.820 0.051 0.000 2.594 71 A HA 0.768 5.087 4.320 -0.001 0.000 0.296 71 A C -2.096 175.602 177.584 0.189 0.000 1.061 71 A CA -0.804 51.284 52.037 0.084 0.000 0.689 71 A CB 1.439 20.468 19.000 0.048 0.000 1.280 71 A HN 0.377 nan 8.150 nan 0.000 0.406 72 I N 0.593 121.256 120.570 0.156 0.000 2.619 72 I HA 0.738 4.907 4.170 -0.001 0.000 0.292 72 I C -1.245 174.927 176.117 0.090 0.000 1.100 72 I CA -0.271 61.126 61.300 0.161 0.000 1.043 72 I CB 1.920 39.977 38.000 0.095 0.000 1.239 72 I HN 1.016 nan 8.210 nan 0.000 0.420 73 C N 8.573 127.925 119.300 0.086 0.000 2.789 73 C HA 0.830 5.290 4.460 -0.001 0.000 0.367 73 C C -1.197 173.827 174.990 0.056 0.000 1.062 73 C CA -0.150 58.905 59.018 0.062 0.000 1.297 73 C CB -0.253 27.523 27.740 0.061 0.000 1.794 73 C HN 0.806 nan 8.230 nan 0.000 0.474 74 V N 3.449 123.388 119.914 0.041 0.000 3.159 74 V HA 0.935 5.055 4.120 -0.001 0.000 0.308 74 V C -0.150 175.971 176.094 0.045 0.000 1.190 74 V CA -0.306 62.016 62.300 0.035 0.000 1.037 74 V CB 1.732 33.556 31.823 0.002 0.000 1.060 74 V HN 0.822 nan 8.190 nan 0.000 0.437 75 T N -0.790 113.796 114.554 0.055 0.000 2.929 75 T HA 0.618 4.967 4.350 -0.001 0.000 0.284 75 T C -0.604 174.169 174.700 0.122 0.000 1.014 75 T CA -0.275 61.874 62.100 0.083 0.000 1.051 75 T CB 1.236 70.149 68.868 0.075 0.000 1.028 75 T HN 1.106 nan 8.240 nan 0.000 0.485 76 H N 0.886 119.978 119.070 0.037 0.000 2.887 76 H HA 0.390 4.946 4.556 -0.001 0.000 0.300 76 H C 0.589 175.943 175.328 0.043 0.000 1.038 76 H CA -0.696 55.377 56.048 0.042 0.000 1.352 76 H CB 0.844 30.625 29.762 0.032 0.000 1.473 76 H HN 0.913 nan 8.280 nan 0.000 0.503 77 T N 1.068 115.757 114.554 0.225 0.000 3.010 77 T HA 0.526 4.875 4.350 -0.001 0.000 0.257 77 T C 0.432 175.176 174.700 0.074 0.000 1.020 77 T CA 0.123 62.289 62.100 0.109 0.000 0.938 77 T CB 0.687 69.610 68.868 0.092 0.000 1.049 77 T HN 0.430 nan 8.240 nan 0.000 0.522 78 A N 0.425 123.304 122.820 0.097 0.000 2.604 78 A HA 0.869 5.188 4.320 -0.001 0.000 0.295 78 A C -0.861 176.756 177.584 0.054 0.000 1.067 78 A CA -0.681 51.383 52.037 0.045 0.000 0.683 78 A CB 1.004 20.021 19.000 0.028 0.000 1.281 78 A HN 0.678 nan 8.150 nan 0.000 0.407 79 A N 0.415 123.244 122.820 0.015 0.000 2.306 79 A HA 0.878 5.198 4.320 -0.001 0.000 0.330 79 A C -0.105 177.521 177.584 0.070 0.000 1.146 79 A CA -0.382 51.672 52.037 0.028 0.000 0.827 79 A CB 0.798 19.794 19.000 -0.006 0.000 1.178 79 A HN 1.069 nan 8.150 nan 0.000 0.490 80 T N 3.868 118.497 114.554 0.125 0.000 2.949 80 T HA 0.547 4.896 4.350 -0.001 0.000 0.300 80 T C -2.866 171.880 174.700 0.077 0.000 0.988 80 T CA -0.745 61.406 62.100 0.086 0.000 0.993 80 T CB 1.591 70.511 68.868 0.088 0.000 0.984 80 T HN 0.574 nan 8.240 nan 0.000 0.442 81 P HA 0.365 nan 4.420 nan 0.000 0.274 81 P C -2.834 174.441 177.300 -0.042 0.000 1.246 81 P CA -1.874 61.234 63.100 0.014 0.000 0.795 81 P CB -0.457 31.244 31.700 0.001 0.000 1.006 82 P HA 0.110 nan 4.420 nan 0.000 0.265 82 P C 1.006 178.227 177.300 -0.131 0.000 1.193 82 P CA 1.214 64.246 63.100 -0.113 0.000 0.765 82 P CB -0.167 31.481 31.700 -0.086 0.000 0.823 83 G N 1.578 110.263 108.800 -0.192 0.000 2.352 83 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.204 83 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.204 83 G C -0.100 174.697 174.900 -0.173 0.000 1.004 83 G CA -0.507 44.492 45.100 -0.167 0.000 0.648 83 G HN 0.462 nan 8.290 nan 0.000 0.491 84 L N 1.927 123.044 121.223 -0.176 0.000 2.439 84 L HA 0.525 4.865 4.340 -0.001 0.000 0.261 84 L C 0.454 177.199 176.870 -0.208 0.000 1.153 84 L CA -0.239 54.507 54.840 -0.158 0.000 0.808 84 L CB 1.250 43.230 42.059 -0.132 0.000 1.126 84 L HN 0.134 nan 8.230 nan 0.000 0.460 85 T N 1.892 116.346 114.554 -0.165 0.000 2.728 85 T HA 0.296 4.645 4.350 -0.001 0.000 0.296 85 T C -0.081 174.536 174.700 -0.138 0.000 0.940 85 T CA -0.425 61.568 62.100 -0.179 0.000 1.013 85 T CB 1.037 69.824 68.868 -0.136 0.000 0.912 85 T HN 0.164 nan 8.240 nan 0.000 0.484 86 V N 4.455 124.273 119.914 -0.160 0.000 2.498 86 V HA 0.342 4.461 4.120 -0.001 0.000 0.279 86 V C 0.621 176.679 176.094 -0.061 0.000 1.048 86 V CA -0.381 61.869 62.300 -0.083 0.000 0.967 86 V CB 1.378 33.147 31.823 -0.090 0.000 0.988 86 V HN 0.906 nan 8.190 nan 0.000 0.473 87 T N 4.740 119.281 114.554 -0.022 0.000 2.786 87 T HA 0.503 4.853 4.350 -0.001 0.000 0.283 87 T C -0.380 174.309 174.700 -0.019 0.000 0.992 87 T CA -0.288 61.778 62.100 -0.056 0.000 0.954 87 T CB 1.493 70.331 68.868 -0.050 0.000 0.934 87 T HN 0.338 nan 8.240 nan 0.000 0.440 88 V N 4.108 123.994 119.914 -0.046 0.000 2.427 88 V HA 0.471 4.590 4.120 -0.001 0.000 0.286 88 V C 0.282 176.357 176.094 -0.032 0.000 1.034 88 V CA -0.566 61.735 62.300 0.002 0.000 0.893 88 V CB 1.822 33.676 31.823 0.051 0.000 0.982 88 V HN 0.953 nan 8.190 nan 0.000 0.452 89 T N 4.502 119.057 114.554 0.000 0.000 2.779 89 T HA 0.695 5.045 4.350 -0.001 0.000 0.280 89 T C -0.097 174.646 174.700 0.072 0.000 0.987 89 T CA -0.310 61.793 62.100 0.005 0.000 0.966 89 T CB 1.461 70.337 68.868 0.013 0.000 0.933 89 T HN 0.862 nan 8.240 nan 0.000 0.442 90 A N 3.164 126.056 122.820 0.121 0.000 2.304 90 A HA 0.695 5.014 4.320 -0.001 0.000 0.314 90 A C -0.285 177.536 177.584 0.394 0.000 1.187 90 A CA -0.754 51.422 52.037 0.232 0.000 0.810 90 A CB 0.799 19.839 19.000 0.067 0.000 1.183 90 A HN 0.834 nan 8.150 nan 0.000 0.487 91 E N 2.877 123.327 120.200 0.417 0.000 2.191 91 E HA 0.449 4.799 4.350 -0.001 0.000 0.263 91 E C -1.331 175.391 176.600 0.203 0.000 0.881 91 E CA -0.773 55.809 56.400 0.303 0.000 0.757 91 E CB 1.189 30.979 29.700 0.151 0.000 1.147 91 E HN 0.617 nan 8.360 nan 0.000 0.414 92 L N 5.116 126.284 121.223 -0.092 0.000 2.462 92 L HA 0.141 4.480 4.340 -0.001 0.000 0.272 92 L C 0.774 177.457 176.870 -0.311 0.000 1.166 92 L CA 0.522 54.993 54.840 -0.614 0.000 0.880 92 L CB 0.418 41.939 42.059 -0.898 0.000 1.142 92 L HN 0.657 nan 8.230 nan 0.000 0.473 93 R N 1.962 122.286 120.500 -0.293 0.000 2.195 93 R HA 0.299 4.638 4.340 -0.001 0.000 0.197 93 R C -0.014 176.178 176.300 -0.180 0.000 0.990 93 R CA 0.834 56.835 56.100 -0.164 0.000 1.048 93 R CB 0.007 30.258 30.300 -0.083 0.000 0.997 93 R HN 0.816 nan 8.270 nan 0.000 0.502 94 S N -1.333 114.221 115.700 -0.243 0.000 2.588 94 S HA 0.501 4.970 4.470 -0.001 0.000 0.269 94 S C -0.943 173.514 174.600 -0.239 0.000 1.157 94 S CA -0.859 57.221 58.200 -0.200 0.000 0.824 94 S CB 2.454 65.575 63.200 -0.133 0.000 1.126 94 S HN -0.182 nan 8.310 nan 0.000 0.464 95 V N 0.940 120.745 119.914 -0.181 0.000 2.398 95 V HA 0.763 4.883 4.120 -0.001 0.000 0.282 95 V C 0.057 176.087 176.094 -0.106 0.000 1.014 95 V CA 0.036 62.241 62.300 -0.159 0.000 0.838 95 V CB 0.657 32.383 31.823 -0.162 0.000 1.018 95 V HN 1.162 nan 8.190 nan 0.000 0.432 96 E N 2.938 123.085 120.200 -0.088 0.000 2.028 96 E HA 0.642 4.991 4.350 -0.001 0.000 0.266 96 E C 1.003 177.573 176.600 -0.051 0.000 0.962 96 E CA 0.331 56.694 56.400 -0.062 0.000 0.784 96 E CB 0.980 30.649 29.700 -0.052 0.000 1.114 96 E HN 1.703 nan 8.360 nan 0.000 0.414 97 G N 1.159 109.930 108.800 -0.047 0.000 2.595 97 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.297 97 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.297 97 G C 1.401 176.279 174.900 -0.037 0.000 1.181 97 G CA 1.682 46.761 45.100 -0.035 0.000 0.963 97 G HN 1.783 nan 8.290 nan 0.000 0.541 98 R N 0.587 121.069 120.500 -0.030 0.000 2.427 98 R HA 0.769 5.109 4.340 -0.001 0.000 0.262 98 R C 1.225 177.504 176.300 -0.035 0.000 0.943 98 R CA 1.978 58.061 56.100 -0.028 0.000 1.081 98 R CB -0.621 29.668 30.300 -0.018 0.000 1.166 98 R HN 1.921 nan 8.270 nan 0.000 0.534 99 R N 0.601 121.073 120.500 -0.045 0.000 2.338 99 R HA 0.778 5.117 4.340 -0.001 0.000 0.317 99 R C -0.948 175.304 176.300 -0.081 0.000 0.968 99 R CA -0.539 55.530 56.100 -0.053 0.000 0.849 99 R CB 0.423 30.695 30.300 -0.047 0.000 1.128 99 R HN 0.230 nan 8.270 nan 0.000 0.448 100 L N 0.937 122.110 121.223 -0.083 0.000 2.346 100 L HA 0.701 5.040 4.340 -0.001 0.000 0.276 100 L C 0.428 177.197 176.870 -0.168 0.000 1.006 100 L CA -0.726 54.010 54.840 -0.174 0.000 0.817 100 L CB 2.412 44.370 42.059 -0.168 0.000 1.272 100 L HN 0.664 nan 8.230 nan 0.000 0.421 101 S N 1.725 117.259 115.700 -0.278 0.000 2.552 101 S HA 0.692 5.162 4.470 -0.001 0.000 0.314 101 S C -1.669 172.775 174.600 -0.259 0.000 1.099 101 S CA -0.460 57.645 58.200 -0.157 0.000 1.070 101 S CB 0.397 63.544 63.200 -0.088 0.000 0.998 101 S HN 0.398 nan 8.310 nan 0.000 0.474 102 W N 3.411 124.704 121.300 -0.012 0.000 2.551 102 W HA 0.555 5.214 4.660 -0.001 0.000 0.330 102 W C 0.510 177.058 176.519 0.049 0.000 1.063 102 W CA -0.943 56.420 57.345 0.030 0.000 1.222 102 W CB 0.874 30.378 29.460 0.074 0.000 1.349 102 W HN 0.490 nan 8.180 nan 0.000 0.536 103 R N 2.740 123.398 120.500 0.263 0.000 2.265 103 R HA 0.467 4.806 4.340 -0.001 0.000 0.314 103 R C -0.737 175.696 176.300 0.222 0.000 1.053 103 R CA -0.326 55.889 56.100 0.191 0.000 0.931 103 R CB 0.491 30.865 30.300 0.122 0.000 1.024 103 R HN 0.511 nan 8.270 nan 0.000 0.457 104 V N 1.088 121.107 119.914 0.174 0.000 2.680 104 V HA 0.803 4.923 4.120 -0.001 0.000 0.309 104 V C -0.533 175.616 176.094 0.092 0.000 1.052 104 V CA -0.677 61.702 62.300 0.132 0.000 0.908 104 V CB 1.783 33.673 31.823 0.112 0.000 1.001 104 V HN 0.899 nan 8.190 nan 0.000 0.431 105 S N 1.985 117.731 115.700 0.076 0.000 2.596 105 S HA 0.994 5.463 4.470 -0.001 0.000 0.270 105 S C -0.608 174.033 174.600 0.068 0.000 1.155 105 S CA -0.320 57.921 58.200 0.069 0.000 0.827 105 S CB 1.746 64.988 63.200 0.071 0.000 1.130 105 S HN 2.447 nan 8.310 nan 0.000 0.467 106 A N 1.180 124.052 122.820 0.086 0.000 2.488 106 A HA 0.801 5.120 4.320 -0.001 0.000 0.298 106 A C -1.348 176.328 177.584 0.154 0.000 1.044 106 A CA -0.499 51.599 52.037 0.102 0.000 0.693 106 A CB 1.373 20.430 19.000 0.094 0.000 1.272 106 A HN 0.996 nan 8.150 nan 0.000 0.402 107 H N 1.463 120.546 119.070 0.022 0.000 2.806 107 H HA 0.383 4.938 4.556 -0.001 0.000 0.367 107 H C -1.157 174.171 175.328 -0.001 0.000 1.136 107 H CA -0.144 55.914 56.048 0.017 0.000 1.178 107 H CB 2.341 32.104 29.762 0.002 0.000 1.718 107 H HN 0.777 nan 8.280 nan 0.000 0.540 108 D N 1.851 122.158 120.400 -0.155 0.000 2.424 108 D HA 0.172 4.812 4.640 -0.001 0.000 0.220 108 D C 1.381 177.640 176.300 -0.068 0.000 1.150 108 D CA 0.374 54.322 54.000 -0.087 0.000 0.831 108 D CB 0.271 41.016 40.800 -0.092 0.000 0.981 108 D HN 0.924 nan 8.370 nan 0.000 0.500 109 G N -0.710 108.114 108.800 0.040 0.000 2.225 109 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.254 109 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.254 109 G C 0.884 175.803 174.900 0.031 0.000 0.988 109 G CA 0.462 45.642 45.100 0.133 0.000 0.625 109 G HN 0.367 nan 8.290 nan 0.000 0.527 110 V N -0.312 119.504 119.914 -0.165 0.000 2.854 110 V HA 0.320 4.439 4.120 -0.001 0.000 0.236 110 V C 0.700 176.645 176.094 -0.247 0.000 1.157 110 V CA 1.480 63.701 62.300 -0.131 0.000 1.187 110 V CB 0.317 32.090 31.823 -0.083 0.000 0.949 110 V HN 0.318 nan 8.190 nan 0.000 0.488 111 D N -0.081 120.068 120.400 -0.417 0.000 2.490 111 D HA 0.342 4.982 4.640 -0.001 0.000 0.232 111 D C -0.655 175.302 176.300 -0.572 0.000 1.053 111 D CA -0.553 53.225 54.000 -0.370 0.000 0.914 111 D CB 1.492 42.205 40.800 -0.145 0.000 1.431 111 D HN 0.068 nan 8.370 nan 0.000 0.483 112 E N 1.155 121.245 120.200 -0.182 0.000 2.480 112 E HA 0.049 4.399 4.350 -0.001 0.000 0.258 112 E C 1.024 177.639 176.600 0.025 0.000 0.984 112 E CA 0.194 56.618 56.400 0.039 0.000 0.930 112 E CB 0.840 30.623 29.700 0.138 0.000 0.936 112 E HN 0.469 nan 8.360 nan 0.000 0.466 113 I N -0.278 120.331 120.570 0.066 0.000 4.035 113 I HA 0.369 4.539 4.170 -0.001 0.000 0.321 113 I C 0.810 177.029 176.117 0.170 0.000 1.289 113 I CA -0.100 61.285 61.300 0.141 0.000 1.236 113 I CB 0.821 38.932 38.000 0.184 0.000 1.076 113 I HN 0.332 nan 8.210 nan 0.000 0.418 114 G N 0.611 109.471 108.800 0.100 0.000 2.579 114 G HA2 0.535 4.495 3.960 -0.001 0.000 0.292 114 G HA3 0.535 4.495 3.960 -0.001 0.000 0.292 114 G C -1.400 173.534 174.900 0.057 0.000 1.484 114 G CA 0.112 45.249 45.100 0.061 0.000 0.813 114 G HN 0.427 nan 8.290 nan 0.000 0.515 115 S N -0.978 114.753 115.700 0.052 0.000 2.587 115 S HA 0.985 5.455 4.470 -0.001 0.000 0.269 115 S C 0.069 174.703 174.600 0.056 0.000 1.154 115 S CA 0.574 58.808 58.200 0.057 0.000 0.824 115 S CB 1.595 64.835 63.200 0.065 0.000 1.118 115 S HN 2.706 nan 8.310 nan 0.000 0.462 116 G N 0.670 109.511 108.800 0.067 0.000 2.564 116 G HA2 0.519 4.478 3.960 -0.001 0.000 0.139 116 G HA3 0.519 4.478 3.960 -0.001 0.000 0.139 116 G C -0.743 174.215 174.900 0.097 0.000 1.147 116 G CA 0.307 45.450 45.100 0.072 0.000 1.031 116 G HN 1.997 nan 8.290 nan 0.000 0.482 117 T N -2.420 112.201 114.554 0.113 0.000 2.909 117 T HA 0.743 5.093 4.350 -0.001 0.000 0.299 117 T C -1.207 173.625 174.700 0.220 0.000 1.073 117 T CA -0.478 61.713 62.100 0.152 0.000 0.999 117 T CB 2.272 71.204 68.868 0.106 0.000 1.098 117 T HN 1.029 nan 8.240 nan 0.000 0.477 118 H N 0.891 120.050 119.070 0.149 0.000 2.771 118 H HA 0.408 4.964 4.556 -0.001 0.000 0.361 118 H C -1.255 174.202 175.328 0.214 0.000 1.108 118 H CA -0.695 55.438 56.048 0.141 0.000 1.201 118 H CB 1.838 31.660 29.762 0.100 0.000 1.681 118 H HN 0.771 nan 8.280 nan 0.000 0.534 119 E N 4.817 124.861 120.200 -0.258 0.000 2.195 119 E HA 0.445 4.795 4.350 -0.001 0.000 0.271 119 E C -0.538 175.828 176.600 -0.391 0.000 0.923 119 E CA -1.023 55.253 56.400 -0.208 0.000 0.790 119 E CB 2.812 32.466 29.700 -0.077 0.000 1.155 119 E HN 0.515 nan 8.360 nan 0.000 0.402 120 R N 0.560 120.952 120.500 -0.181 0.000 2.795 120 R HA 0.710 5.050 4.340 -0.001 0.000 0.275 120 R C -1.148 175.122 176.300 -0.049 0.000 0.981 120 R CA -1.004 55.029 56.100 -0.113 0.000 0.917 120 R CB 2.222 32.511 30.300 -0.019 0.000 1.202 120 R HN 0.545 nan 8.270 nan 0.000 0.469 121 A N 1.834 124.620 122.820 -0.056 0.000 2.331 121 A HA 0.508 4.828 4.320 -0.001 0.000 0.320 121 A C -0.353 177.195 177.584 -0.060 0.000 1.138 121 A CA -0.697 51.308 52.037 -0.054 0.000 0.790 121 A CB 1.322 20.284 19.000 -0.064 0.000 1.206 121 A HN 0.400 nan 8.150 nan 0.000 0.470 122 V N 3.858 123.750 119.914 -0.037 0.000 2.508 122 V HA 0.295 4.415 4.120 -0.001 0.000 0.281 122 V C 0.269 176.333 176.094 -0.050 0.000 1.041 122 V CA 0.327 62.608 62.300 -0.031 0.000 1.016 122 V CB 0.108 31.928 31.823 -0.004 0.000 0.984 122 V HN 0.710 nan 8.190 nan 0.000 0.478 123 I N 0.222 120.750 120.570 -0.071 0.000 2.693 123 I HA 0.718 4.888 4.170 -0.001 0.000 0.303 123 I C 0.442 176.554 176.117 -0.009 0.000 1.025 123 I CA -0.982 60.279 61.300 -0.065 0.000 1.086 123 I CB 1.376 39.260 38.000 -0.193 0.000 1.268 123 I HN 0.678 nan 8.210 nan 0.000 0.440 124 H N 4.125 123.214 119.070 0.032 0.000 3.086 124 H HA 0.356 4.912 4.556 -0.001 0.000 0.265 124 H C 0.653 176.031 175.328 0.085 0.000 1.092 124 H CA -0.161 55.918 56.048 0.051 0.000 1.487 124 H CB 0.539 nan 29.762 nan 0.000 1.514 124 H HN 0.830 nan 8.280 nan 0.000 0.497 125 L N 1.289 122.552 121.223 0.067 0.000 2.042 125 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 125 L C 2.205 179.155 176.870 0.134 0.000 1.076 125 L CA 1.453 56.352 54.840 0.097 0.000 0.749 125 L CB -0.040 42.055 42.059 0.059 0.000 0.893 125 L HN 0.746 nan 8.230 nan 0.000 0.432 126 E N -0.406 119.846 120.200 0.087 0.000 2.112 126 E HA -0.216 4.133 4.350 -0.001 0.000 0.190 126 E C 2.023 178.663 176.600 0.066 0.000 0.979 126 E CA 0.753 57.194 56.400 0.067 0.000 0.814 126 E CB 0.004 29.729 29.700 0.041 0.000 0.762 126 E HN 0.396 nan 8.360 nan 0.000 0.460 127 K N 0.308 120.754 120.400 0.078 0.000 2.002 127 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 127 K C 2.082 178.736 176.600 0.090 0.000 1.048 127 K CA 1.102 57.431 56.287 0.070 0.000 0.930 127 K CB -0.290 32.254 32.500 0.073 0.000 0.714 127 K HN -0.014 nan 8.250 nan 0.000 0.438 128 F N 2.249 122.202 119.950 0.004 0.000 2.120 128 F HA -0.276 4.251 4.527 0.000 0.000 0.300 128 F C 1.794 177.596 175.800 0.003 0.000 1.095 128 F CA 1.724 59.727 58.000 0.004 0.000 1.249 128 F CB -0.326 38.678 39.000 0.006 0.000 0.995 128 F HN 0.162 nan 8.300 nan 0.000 0.480 129 N N 0.635 119.361 118.700 0.042 0.000 2.104 129 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 129 N C 1.999 177.443 175.510 -0.110 0.000 1.024 129 N CA 1.521 54.544 53.050 -0.044 0.000 0.853 129 N CB -0.889 37.623 38.487 0.041 0.000 1.008 129 N HN 0.425 nan 8.380 nan 0.000 0.424 130 A N 1.263 124.039 122.820 -0.073 0.000 1.902 130 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 130 A C 2.151 179.666 177.584 -0.116 0.000 1.181 130 A CA 1.273 53.268 52.037 -0.071 0.000 0.623 130 A CB -0.353 18.626 19.000 -0.035 0.000 0.818 130 A HN 0.216 nan 8.150 nan 0.000 0.443 131 K N -0.556 119.742 120.400 -0.170 0.000 2.032 131 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 131 K C 1.990 178.433 176.600 -0.262 0.000 1.048 131 K CA 1.639 57.799 56.287 -0.212 0.000 0.927 131 K CB -0.524 31.820 32.500 -0.260 0.000 0.712 131 K HN 0.420 nan 8.250 nan 0.000 0.441 132 V N 0.783 120.458 119.914 -0.398 0.000 2.626 132 V HA -0.181 3.938 4.120 -0.001 0.000 0.252 132 V C 2.117 178.113 176.094 -0.162 0.000 1.067 132 V CA 1.452 63.571 62.300 -0.303 0.000 1.081 132 V CB -0.397 31.217 31.823 -0.347 0.000 0.686 132 V HN 0.247 nan 8.190 nan 0.000 0.468 133 R N -0.490 119.928 120.500 -0.135 0.000 2.096 133 R HA -0.211 4.129 4.340 -0.001 0.000 0.235 133 R C 2.443 178.701 176.300 -0.070 0.000 1.127 133 R CA 2.116 58.167 56.100 -0.081 0.000 0.968 133 R CB -0.220 30.042 30.300 -0.063 0.000 0.861 133 R HN 0.645 nan 8.270 nan 0.000 0.440 134 Q N 1.130 120.882 119.800 -0.080 0.000 2.187 134 Q HA -0.134 4.205 4.340 -0.001 0.000 0.199 134 Q C 1.410 177.377 176.000 -0.056 0.000 0.957 134 Q CA 1.730 57.497 55.803 -0.060 0.000 0.857 134 Q CB 0.096 28.800 28.738 -0.056 0.000 0.929 134 Q HN 0.362 nan 8.270 nan 0.000 0.453 135 K N -1.288 119.070 120.400 -0.071 0.000 2.444 135 K HA 0.132 4.452 4.320 -0.001 0.000 0.193 135 K C -0.273 176.301 176.600 -0.044 0.000 1.024 135 K CA 0.174 56.429 56.287 -0.054 0.000 1.077 135 K CB 0.111 32.577 32.500 -0.056 0.000 0.833 135 K HN -0.134 nan 8.250 nan 0.000 0.517 136 T N 4.651 119.176 114.554 -0.047 0.000 2.829 136 T HA 0.099 4.449 4.350 -0.001 0.000 0.293 136 T C -1.882 172.804 174.700 -0.024 0.000 0.970 136 T CA -1.070 61.010 62.100 -0.035 0.000 1.168 136 T CB 0.576 69.423 68.868 -0.035 0.000 0.911 136 T HN 0.320 nan 8.240 nan 0.000 0.535 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.008 0.000 0.726