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 2qsd_1_C DATA FIRST_RESID 5 DATA SEQUENCE DNKLFLVYVG GTAPGANIEL HDIRFVVGPS XEETYPAIRK GWFGTQKGLH DATA SEQUENCE LDSFVHLHHV DGYRIHLTSE AXXXPEEKRL YFVNFGXXXX XXXXXEYHDF DATA SEQUENCE TVVVADSPQS AKQLARAQFS XXXXXXXXXX XXXXXXXVDD CLCVDLVDNH DATA SEQUENCE YVTLEFDGEQ QPLVPDWKGY QPLPEG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.279 176.300 -0.036 0.000 2.045 5 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 5 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 6 N N 1.270 119.946 118.700 -0.039 0.000 2.508 6 N HA 0.285 5.026 4.740 0.000 0.000 0.264 6 N C -0.267 175.164 175.510 -0.133 0.000 1.216 6 N CA 0.163 53.151 53.050 -0.102 0.000 0.943 6 N CB 1.349 39.733 38.487 -0.173 0.000 1.113 6 N HN 0.098 nan 8.380 nan 0.000 0.447 7 K N 1.212 121.488 120.400 -0.207 0.000 2.371 7 K HA 0.391 4.712 4.320 0.000 0.000 0.251 7 K C -1.358 175.040 176.600 -0.337 0.000 0.934 7 K CA -0.965 55.093 56.287 -0.383 0.000 0.798 7 K CB 2.098 34.033 32.500 -0.941 0.000 1.204 7 K HN 0.226 nan 8.250 nan 0.000 0.427 8 L N 3.259 124.370 121.223 -0.188 0.000 2.290 8 L HA 0.442 4.783 4.340 0.000 0.000 0.284 8 L C -1.503 175.295 176.870 -0.120 0.000 1.078 8 L CA 0.258 55.063 54.840 -0.058 0.000 0.815 8 L CB -0.026 42.065 42.059 0.052 0.000 1.162 8 L HN 0.423 nan 8.230 nan 0.000 0.435 9 F N 5.231 125.275 119.950 0.157 0.000 2.495 9 F HA 0.478 5.005 4.527 0.000 0.000 0.327 9 F C -0.239 175.608 175.800 0.077 0.000 1.103 9 F CA -0.669 57.429 58.000 0.165 0.000 0.949 9 F CB 1.763 40.809 39.000 0.076 0.000 1.142 9 F HN 0.343 nan 8.300 nan 0.000 0.457 10 L N 4.518 125.873 121.223 0.220 0.000 2.264 10 L HA 0.759 5.099 4.340 0.000 0.000 0.289 10 L C -1.397 175.496 176.870 0.039 0.000 1.044 10 L CA -0.472 54.257 54.840 -0.185 0.000 0.807 10 L CB 0.831 42.721 42.059 -0.282 0.000 1.192 10 L HN 0.418 nan 8.230 nan 0.000 0.425 11 V N 5.073 124.945 119.914 -0.071 0.000 2.540 11 V HA 0.277 4.397 4.120 0.000 0.000 0.302 11 V C -1.136 175.032 176.094 0.124 0.000 1.035 11 V CA -0.595 61.778 62.300 0.122 0.000 0.873 11 V CB 1.616 33.474 31.823 0.058 0.000 0.992 11 V HN 0.587 nan 8.190 nan 0.000 0.428 12 Y N 5.857 126.233 120.300 0.126 0.000 2.385 12 Y HA 0.645 5.195 4.550 0.000 0.000 0.341 12 Y C -0.125 175.847 175.900 0.121 0.000 0.965 12 Y CA -0.917 57.266 58.100 0.138 0.000 1.180 12 Y CB 1.412 40.037 38.460 0.276 0.000 1.139 12 Y HN 0.518 nan 8.280 nan 0.000 0.502 13 V N 3.324 123.114 119.914 -0.207 0.000 2.667 13 V HA 1.048 5.168 4.120 0.000 0.000 0.308 13 V C 0.043 175.736 176.094 -0.668 0.000 1.048 13 V CA -0.470 61.577 62.300 -0.422 0.000 0.928 13 V CB 1.422 32.968 31.823 -0.461 0.000 1.004 13 V HN 0.917 nan 8.190 nan 0.000 0.444 14 G N 0.504 108.683 108.800 -1.036 0.000 2.498 14 G HA2 0.929 4.890 3.960 0.000 0.000 0.312 14 G HA3 0.929 4.890 3.960 0.000 0.000 0.312 14 G C -0.282 173.772 174.900 -1.410 0.000 1.230 14 G CA -0.324 44.023 45.100 -1.254 0.000 0.968 14 G HN 1.676 nan 8.290 nan 0.000 0.481 15 G N -1.465 106.903 108.800 -0.720 0.000 2.336 15 G HA2 0.563 4.524 3.960 0.000 0.000 0.286 15 G HA3 0.563 4.524 3.960 0.000 0.000 0.286 15 G C -0.997 173.950 174.900 0.078 0.000 1.269 15 G CA 0.422 45.328 45.100 -0.324 0.000 0.873 15 G HN 1.015 nan 8.290 nan 0.000 0.494 16 T N -1.330 113.322 114.554 0.164 0.000 2.927 16 T HA 0.891 5.242 4.350 0.000 0.000 0.286 16 T C -0.474 174.279 174.700 0.089 0.000 1.040 16 T CA 0.625 62.804 62.100 0.132 0.000 1.010 16 T CB 1.427 70.344 68.868 0.082 0.000 1.177 16 T HN 2.081 nan 8.240 nan 0.000 0.546 17 A N 2.155 124.992 122.820 0.028 0.000 2.572 17 A HA 0.786 5.106 4.320 0.000 0.000 0.295 17 A C -3.009 174.587 177.584 0.019 0.000 1.072 17 A CA -1.559 50.459 52.037 -0.031 0.000 0.691 17 A CB 0.997 19.966 19.000 -0.052 0.000 1.291 17 A HN 0.636 nan 8.150 nan 0.000 0.404 18 P HA 0.377 nan 4.420 nan 0.000 0.267 18 P C 0.992 178.309 177.300 0.028 0.000 1.209 18 P CA 1.886 64.996 63.100 0.018 0.000 0.763 18 P CB 0.729 32.434 31.700 0.009 0.000 0.816 19 G N 2.052 110.869 108.800 0.029 0.000 2.232 19 G HA2 -0.120 3.840 3.960 0.000 0.000 0.226 19 G HA3 -0.120 3.840 3.960 0.000 0.000 0.226 19 G C 0.317 175.241 174.900 0.039 0.000 0.996 19 G CA -0.059 45.060 45.100 0.030 0.000 0.626 19 G HN 0.854 nan 8.290 nan 0.000 0.509 20 A N 0.183 123.033 122.820 0.050 0.000 2.309 20 A HA 0.708 5.029 4.320 0.000 0.000 0.298 20 A C 1.054 178.673 177.584 0.059 0.000 1.165 20 A CA 0.269 52.344 52.037 0.063 0.000 0.821 20 A CB 0.464 19.516 19.000 0.087 0.000 1.102 20 A HN 0.174 nan 8.150 nan 0.000 0.500 21 N N 0.544 119.280 118.700 0.059 0.000 2.395 21 N HA 0.069 4.809 4.740 0.000 0.000 0.175 21 N C 0.672 176.221 175.510 0.065 0.000 1.029 21 N CA 1.084 54.167 53.050 0.055 0.000 0.897 21 N CB -0.157 38.359 38.487 0.049 0.000 0.991 21 N HN 0.843 nan 8.380 nan 0.000 0.441 22 I N -1.904 118.716 120.570 0.082 0.000 3.133 22 I HA 0.493 4.663 4.170 0.000 0.000 0.311 22 I C -0.078 176.104 176.117 0.109 0.000 1.072 22 I CA -1.080 60.278 61.300 0.098 0.000 1.015 22 I CB 1.559 39.627 38.000 0.115 0.000 1.233 22 I HN -0.329 nan 8.210 nan 0.000 0.473 23 E N 1.815 122.086 120.200 0.118 0.000 2.392 23 E HA 0.402 4.752 4.350 0.000 0.000 0.264 23 E C -1.246 175.388 176.600 0.057 0.000 1.024 23 E CA 0.031 56.480 56.400 0.082 0.000 0.903 23 E CB 0.752 30.514 29.700 0.104 0.000 0.963 23 E HN 0.482 nan 8.360 nan 0.000 0.432 24 L N 3.473 124.699 121.223 0.005 0.000 2.330 24 L HA 0.533 4.873 4.340 0.000 0.000 0.271 24 L C -0.588 176.234 176.870 -0.080 0.000 1.013 24 L CA -0.904 54.011 54.840 0.125 0.000 0.816 24 L CB 1.547 43.800 42.059 0.323 0.000 1.287 24 L HN 0.621 nan 8.230 nan 0.000 0.435 25 H N -0.352 118.881 119.070 0.272 0.000 2.637 25 H HA 0.611 5.167 4.556 0.000 0.000 0.363 25 H C -1.347 174.133 175.328 0.253 0.000 1.131 25 H CA -0.640 55.467 56.048 0.099 0.000 1.183 25 H CB 2.178 31.873 29.762 -0.112 0.000 1.637 25 H HN 0.436 nan 8.280 nan 0.000 0.531 26 D N 0.777 121.367 120.400 0.318 0.000 2.596 26 D HA 0.321 4.961 4.640 0.000 0.000 0.234 26 D C -1.027 175.392 176.300 0.198 0.000 1.181 26 D CA -0.581 53.615 54.000 0.326 0.000 0.856 26 D CB 1.880 42.958 40.800 0.463 0.000 1.498 26 D HN 0.287 nan 8.370 nan 0.000 0.446 27 I N 2.648 123.272 120.570 0.090 0.000 2.336 27 I HA 0.389 4.559 4.170 0.000 0.000 0.292 27 I C 0.085 176.057 176.117 -0.243 0.000 0.991 27 I CA -0.616 60.593 61.300 -0.152 0.000 1.227 27 I CB 0.978 38.671 38.000 -0.512 0.000 1.366 27 I HN 0.227 nan 8.210 nan 0.000 0.466 28 R N 5.624 125.977 120.500 -0.245 0.000 2.711 28 R HA 0.559 4.899 4.340 0.000 0.000 0.284 28 R C -1.213 174.876 176.300 -0.351 0.000 0.968 28 R CA -0.810 55.185 56.100 -0.175 0.000 0.924 28 R CB 1.564 31.851 30.300 -0.022 0.000 1.162 28 R HN 0.244 nan 8.270 nan 0.000 0.465 29 F N 1.243 121.129 119.950 -0.107 0.000 2.427 29 F HA 0.468 4.996 4.527 0.000 0.000 0.346 29 F C 0.516 176.312 175.800 -0.007 0.000 1.120 29 F CA -0.676 57.286 58.000 -0.063 0.000 1.033 29 F CB 1.723 40.656 39.000 -0.112 0.000 1.126 29 F HN 0.176 nan 8.300 nan 0.000 0.462 30 V N 0.981 121.011 119.914 0.193 0.000 3.078 30 V HA 0.839 4.959 4.120 0.000 0.000 0.311 30 V C -1.251 174.941 176.094 0.164 0.000 1.138 30 V CA -1.004 61.380 62.300 0.141 0.000 1.007 30 V CB 1.724 33.597 31.823 0.082 0.000 1.045 30 V HN 0.395 nan 8.190 nan 0.000 0.432 31 V N 1.809 121.768 119.914 0.076 0.000 2.531 31 V HA 0.996 5.116 4.120 0.000 0.000 0.301 31 V C 0.544 176.611 176.094 -0.046 0.000 1.034 31 V CA 0.657 62.947 62.300 -0.017 0.000 0.865 31 V CB 1.220 32.925 31.823 -0.196 0.000 0.995 31 V HN 1.543 nan 8.190 nan 0.000 0.424 32 G N 4.872 113.678 108.800 0.010 0.000 2.576 32 G HA2 0.568 4.528 3.960 0.000 0.000 0.290 32 G HA3 0.568 4.528 3.960 0.000 0.000 0.290 32 G C -2.798 172.114 174.900 0.020 0.000 1.442 32 G CA -0.620 44.469 45.100 -0.018 0.000 0.792 32 G HN 0.375 nan 8.290 nan 0.000 0.491 33 P HA 0.099 nan 4.420 nan 0.000 0.236 33 P C 0.685 177.985 177.300 -0.000 0.000 1.177 33 P CA 0.955 64.042 63.100 -0.022 0.000 0.773 33 P CB 0.439 32.118 31.700 -0.034 0.000 0.878 37 E N 0.957 120.842 120.200 -0.525 0.000 2.502 37 E HA -0.035 4.315 4.350 0.000 0.000 0.194 37 E C 1.543 177.998 176.600 -0.242 0.000 1.062 37 E CA 1.330 57.551 56.400 -0.300 0.000 0.867 37 E CB 0.226 29.813 29.700 -0.188 0.000 0.888 37 E HN 0.209 nan 8.360 nan 0.000 0.510 38 T N -2.250 112.101 114.554 -0.337 0.000 3.060 38 T HA -0.016 4.335 4.350 0.000 0.000 0.249 38 T C 1.415 176.086 174.700 -0.047 0.000 1.079 38 T CA -0.127 61.866 62.100 -0.179 0.000 1.013 38 T CB -0.176 68.570 68.868 -0.204 0.000 0.975 38 T HN 0.008 nan 8.240 nan 0.000 0.518 39 Y N 2.650 122.853 120.300 -0.163 0.000 2.151 39 Y HA 0.077 4.627 4.550 0.000 0.000 0.284 39 Y C -0.389 175.450 175.900 -0.101 0.000 1.166 39 Y CA 0.152 58.163 58.100 -0.148 0.000 1.163 39 Y CB -2.124 36.243 38.460 -0.154 0.000 0.974 39 Y HN 0.331 nan 8.280 nan 0.000 0.511 40 P HA -0.167 nan 4.420 nan 0.000 0.215 40 P C 1.600 178.917 177.300 0.030 0.000 1.157 40 P CA 2.475 65.596 63.100 0.036 0.000 0.868 40 P CB -0.144 31.567 31.700 0.018 0.000 0.788 41 A N -0.889 121.947 122.820 0.027 0.000 1.930 41 A HA -0.155 4.165 4.320 0.000 0.000 0.217 41 A C 2.227 179.834 177.584 0.038 0.000 1.175 41 A CA 1.281 53.336 52.037 0.031 0.000 0.627 41 A CB -1.578 17.439 19.000 0.028 0.000 0.815 41 A HN 0.101 nan 8.150 nan 0.000 0.443 42 I N -0.849 119.740 120.570 0.032 0.000 2.163 42 I HA -0.289 3.882 4.170 0.000 0.000 0.243 42 I C 2.808 178.939 176.117 0.024 0.000 1.085 42 I CA 1.423 62.733 61.300 0.016 0.000 1.347 42 I CB -0.341 37.649 38.000 -0.017 0.000 1.044 42 I HN 0.302 nan 8.210 nan 0.000 0.408 43 R N 0.578 121.080 120.500 0.005 0.000 2.081 43 R HA -0.190 4.150 4.340 0.000 0.000 0.235 43 R C 2.331 178.681 176.300 0.082 0.000 1.131 43 R CA 1.251 57.362 56.100 0.019 0.000 0.960 43 R CB -0.291 30.000 30.300 -0.015 0.000 0.856 43 R HN 0.300 nan 8.270 nan 0.000 0.436 44 K N -0.036 120.399 120.400 0.059 0.000 2.148 44 K HA -0.091 4.230 4.320 0.000 0.000 0.204 44 K C 1.909 178.554 176.600 0.075 0.000 1.050 44 K CA 1.409 57.730 56.287 0.057 0.000 0.942 44 K CB -0.085 32.438 32.500 0.038 0.000 0.724 44 K HN 0.249 nan 8.250 nan 0.000 0.446 45 G N 0.149 109.007 108.800 0.097 0.000 2.623 45 G HA2 -0.184 3.776 3.960 0.000 0.000 0.214 45 G HA3 -0.184 3.776 3.960 0.000 0.000 0.214 45 G C -0.017 174.990 174.900 0.178 0.000 1.138 45 G CA -0.481 44.687 45.100 0.114 0.000 0.794 45 G HN 0.379 nan 8.290 nan 0.000 0.535 46 W N 2.552 123.831 121.300 -0.036 0.000 2.469 46 W HA 0.217 4.877 4.660 0.000 0.000 0.321 46 W C 0.917 177.383 176.519 -0.088 0.000 1.415 46 W CA -1.066 56.221 57.345 -0.096 0.000 1.308 46 W CB 0.249 29.594 29.460 -0.192 0.000 1.368 46 W HN 0.216 nan 8.180 nan 0.000 0.546 47 F N 4.464 124.000 119.950 -0.689 0.000 2.502 47 F HA 0.205 4.732 4.527 0.000 0.000 0.298 47 F C 1.028 176.386 175.800 -0.735 0.000 1.111 47 F CA 0.835 58.473 58.000 -0.605 0.000 1.445 47 F CB -0.687 38.016 39.000 -0.494 0.000 1.081 47 F HN 0.121 nan 8.300 nan 0.000 0.558 48 G N 0.079 107.576 108.800 -2.172 0.000 2.945 48 G HA2 0.387 4.347 3.960 0.000 0.000 0.156 48 G HA3 0.387 4.347 3.960 0.000 0.000 0.156 48 G C -0.816 173.845 174.900 -0.399 0.000 1.375 48 G CA -0.357 43.955 45.100 -1.313 0.000 1.039 48 G HN 0.107 nan 8.290 nan 0.000 0.586 49 T N 1.124 115.684 114.554 0.010 0.000 2.817 49 T HA 0.209 4.559 4.350 0.000 0.000 0.293 49 T C 1.244 176.087 174.700 0.239 0.000 0.964 49 T CA -0.310 61.859 62.100 0.115 0.000 1.085 49 T CB 1.617 70.527 68.868 0.069 0.000 0.921 49 T HN 0.328 nan 8.240 nan 0.000 0.502 50 Q N 1.676 121.549 119.800 0.122 0.000 2.172 50 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 50 Q C 0.931 176.905 176.000 -0.044 0.000 0.964 50 Q CA 0.884 56.713 55.803 0.043 0.000 0.855 50 Q CB -0.051 28.701 28.738 0.023 0.000 0.918 50 Q HN 0.547 nan 8.270 nan 0.000 0.444 51 K N 0.178 120.568 120.400 -0.017 0.000 2.402 51 K HA 0.176 4.496 4.320 0.000 0.000 0.285 51 K C 0.418 176.995 176.600 -0.039 0.000 1.054 51 K CA 0.816 57.085 56.287 -0.030 0.000 1.001 51 K CB 0.002 32.497 32.500 -0.009 0.000 0.946 51 K HN 0.330 nan 8.250 nan 0.000 0.473 52 G N 3.286 112.050 108.800 -0.061 0.000 2.175 52 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 52 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 52 G C -0.156 174.698 174.900 -0.075 0.000 0.982 52 G CA -0.066 45.015 45.100 -0.032 0.000 0.641 52 G HN 0.589 nan 8.290 nan 0.000 0.527 53 L N 2.390 123.464 121.223 -0.249 0.000 2.601 53 L HA 0.489 4.830 4.340 0.000 0.000 0.277 53 L C 0.701 177.310 176.870 -0.436 0.000 1.219 53 L CA 0.664 55.192 54.840 -0.521 0.000 0.915 53 L CB -0.386 41.292 42.059 -0.635 0.000 1.160 53 L HN 0.595 nan 8.230 nan 0.000 0.494 54 H N 2.540 121.275 119.070 -0.559 0.000 2.928 54 H HA 0.662 5.219 4.556 0.000 0.000 0.371 54 H C -1.308 173.773 175.328 -0.411 0.000 1.186 54 H CA -1.338 54.387 56.048 -0.538 0.000 1.134 54 H CB 0.899 30.190 29.762 -0.785 0.000 1.824 54 H HN 0.494 nan 8.280 nan 0.000 0.554 55 L N 1.739 122.862 121.223 -0.166 0.000 2.276 55 L HA 0.251 4.591 4.340 0.000 0.000 0.286 55 L C -0.126 176.948 176.870 0.340 0.000 1.061 55 L CA 0.150 55.017 54.840 0.044 0.000 0.807 55 L CB 1.099 43.198 42.059 0.066 0.000 1.177 55 L HN 0.803 nan 8.230 nan 0.000 0.429 56 D N 0.393 121.017 120.400 0.373 0.000 2.422 56 D HA 0.163 4.803 4.640 0.000 0.000 0.218 56 D C -0.075 176.469 176.300 0.406 0.000 1.047 56 D CA 0.748 55.002 54.000 0.424 0.000 0.885 56 D CB 0.611 41.670 40.800 0.431 0.000 1.035 56 D HN 0.519 nan 8.370 nan 0.000 0.502 57 S N -0.582 115.491 115.700 0.623 0.000 2.595 57 S HA 0.624 5.094 4.470 0.000 0.000 0.270 57 S C -1.268 173.782 174.600 0.751 0.000 1.145 57 S CA -1.118 57.429 58.200 0.580 0.000 0.825 57 S CB 1.275 64.669 63.200 0.322 0.000 1.107 57 S HN 0.092 nan 8.310 nan 0.000 0.461 58 F N -1.103 119.182 119.950 0.558 0.000 2.686 58 F HA 0.917 5.444 4.527 0.000 0.000 0.311 58 F C -1.615 174.472 175.800 0.477 0.000 1.128 58 F CA -1.179 57.093 58.000 0.454 0.000 0.946 58 F CB 1.279 40.463 39.000 0.307 0.000 1.336 58 F HN 0.766 nan 8.300 nan 0.000 0.457 59 V N 1.249 121.538 119.914 0.626 0.000 2.733 59 V HA 0.337 4.457 4.120 0.000 0.000 0.306 59 V C -1.329 175.137 176.094 0.621 0.000 1.084 59 V CA -0.450 62.148 62.300 0.496 0.000 0.905 59 V CB 1.670 33.730 31.823 0.395 0.000 1.010 59 V HN 1.155 nan 8.190 nan 0.000 0.424 60 H N 7.087 126.429 119.070 0.454 0.000 3.017 60 H HA 0.305 4.861 4.556 0.000 0.000 0.276 60 H C -0.881 174.489 175.328 0.071 0.000 1.062 60 H CA -0.443 55.667 56.048 0.103 0.000 1.486 60 H CB 0.819 30.621 29.762 0.067 0.000 1.507 60 H HN 0.556 nan 8.280 nan 0.000 0.508 61 L N 6.909 128.149 121.223 0.028 0.000 2.255 61 L HA 0.093 4.433 4.340 0.000 0.000 0.289 61 L C 0.207 176.957 176.870 -0.201 0.000 1.046 61 L CA -0.284 54.494 54.840 -0.102 0.000 0.816 61 L CB 0.526 42.635 42.059 0.083 0.000 1.197 61 L HN 0.894 nan 8.230 nan 0.000 0.427 62 H N 0.290 119.219 119.070 -0.235 0.000 3.255 62 H HA 0.311 4.867 4.556 0.000 0.000 0.256 62 H C -0.490 174.663 175.328 -0.291 0.000 1.049 62 H CA -0.443 55.449 56.048 -0.262 0.000 1.202 62 H CB 0.388 29.953 29.762 -0.328 0.000 1.497 62 H HN 0.517 nan 8.280 nan 0.000 0.503 63 H N 0.103 119.049 119.070 -0.206 0.000 2.856 63 H HA 0.608 5.164 4.556 0.000 0.000 0.355 63 H C -1.631 173.680 175.328 -0.028 0.000 1.079 63 H CA -0.853 55.165 56.048 -0.051 0.000 1.240 63 H CB 2.606 32.363 29.762 -0.008 0.000 1.701 63 H HN 0.076 nan 8.280 nan 0.000 0.527 64 V N 3.207 123.216 119.914 0.159 0.000 2.525 64 V HA 0.178 4.298 4.120 0.000 0.000 0.299 64 V C -0.431 175.818 176.094 0.257 0.000 1.034 64 V CA -0.904 61.497 62.300 0.168 0.000 0.863 64 V CB 1.688 33.591 31.823 0.133 0.000 0.999 64 V HN 1.012 nan 8.190 nan 0.000 0.423 65 D N 4.082 124.617 120.400 0.226 0.000 2.772 65 D HA -0.178 4.462 4.640 0.000 0.000 0.233 65 D C 1.286 177.794 176.300 0.347 0.000 1.143 65 D CA 1.975 56.139 54.000 0.272 0.000 0.700 65 D CB -1.106 39.868 40.800 0.290 0.000 1.076 65 D HN 1.511 nan 8.370 nan 0.000 0.430 66 G N -1.455 107.462 108.800 0.195 0.000 2.179 66 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 66 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 66 G C -0.005 174.792 174.900 -0.170 0.000 0.977 66 G CA 0.321 45.401 45.100 -0.032 0.000 0.641 66 G HN 0.469 nan 8.290 nan 0.000 0.533 67 Y N 0.378 120.754 120.300 0.128 0.000 2.335 67 Y HA 0.605 5.155 4.550 0.001 0.000 0.338 67 Y C 0.863 176.739 175.900 -0.040 0.000 0.977 67 Y CA -1.004 57.156 58.100 0.099 0.000 1.114 67 Y CB 1.134 39.677 38.460 0.139 0.000 1.182 67 Y HN 0.131 nan 8.280 nan 0.000 0.463 68 R N 3.880 124.347 120.500 -0.055 0.000 2.438 68 R HA 0.379 4.720 4.340 0.000 0.000 0.287 68 R C -0.955 175.175 176.300 -0.283 0.000 1.077 68 R CA -0.266 55.535 56.100 -0.499 0.000 1.034 68 R CB 0.403 30.452 30.300 -0.418 0.000 0.993 68 R HN 0.749 nan 8.270 nan 0.000 0.459 69 I N 5.037 125.395 120.570 -0.352 0.000 2.325 69 I HA 0.169 4.339 4.170 0.000 0.000 0.291 69 I C 0.227 176.177 176.117 -0.277 0.000 1.019 69 I CA -0.258 60.931 61.300 -0.185 0.000 1.302 69 I CB 0.815 38.753 38.000 -0.103 0.000 1.401 69 I HN 0.406 nan 8.210 nan 0.000 0.485 70 H N 7.005 126.083 119.070 0.014 0.000 2.492 70 H HA 0.574 5.130 4.556 0.000 0.000 0.345 70 H C -0.775 174.586 175.328 0.055 0.000 1.136 70 H CA -0.662 55.406 56.048 0.033 0.000 1.202 70 H CB 2.258 32.044 29.762 0.040 0.000 1.524 70 H HN 0.357 nan 8.280 nan 0.000 0.506 71 L N 2.554 123.893 121.223 0.193 0.000 2.349 71 L HA 0.378 4.718 4.340 0.000 0.000 0.278 71 L C 0.019 177.020 176.870 0.219 0.000 0.996 71 L CA -0.577 54.371 54.840 0.179 0.000 0.825 71 L CB 1.861 43.982 42.059 0.103 0.000 1.243 71 L HN 0.665 nan 8.230 nan 0.000 0.412 72 T N -2.192 112.506 114.554 0.239 0.000 2.896 72 T HA 0.320 4.670 4.350 0.000 0.000 0.297 72 T C 0.523 175.339 174.700 0.193 0.000 1.108 72 T CA -0.695 61.522 62.100 0.195 0.000 1.004 72 T CB 1.854 70.797 68.868 0.126 0.000 1.159 72 T HN 0.286 nan 8.240 nan 0.000 0.499 73 S N 0.278 116.033 115.700 0.091 0.000 2.414 73 S HA 0.079 4.549 4.470 0.000 0.000 0.227 73 S C 0.463 175.172 174.600 0.181 0.000 1.022 73 S CA 0.714 58.928 58.200 0.023 0.000 0.958 73 S CB -0.173 62.998 63.200 -0.048 0.000 0.797 73 S HN 0.717 nan 8.310 nan 0.000 0.493 74 E N 0.134 120.395 120.200 0.102 0.000 2.195 74 E HA 0.651 5.002 4.350 0.000 0.000 0.271 74 E C -0.454 176.010 176.600 -0.226 0.000 0.923 74 E CA -0.582 55.801 56.400 -0.029 0.000 0.790 74 E CB 1.791 31.466 29.700 -0.042 0.000 1.155 74 E HN 0.265 nan 8.360 nan 0.000 0.402 80 E N 0.689 120.886 120.200 -0.005 0.000 2.176 80 E HA 0.304 4.654 4.350 0.000 0.000 0.267 80 E C 0.716 177.324 176.600 0.013 0.000 0.893 80 E CA -0.466 55.938 56.400 0.006 0.000 0.761 80 E CB 1.507 31.208 29.700 0.002 0.000 1.133 80 E HN 0.182 nan 8.360 nan 0.000 0.409 81 E N 2.855 123.068 120.200 0.021 0.000 2.008 81 E HA -0.031 4.319 4.350 0.000 0.000 0.191 81 E C -0.145 176.467 176.600 0.021 0.000 0.986 81 E CA 1.045 57.459 56.400 0.024 0.000 0.807 81 E CB 0.318 30.038 29.700 0.033 0.000 0.766 81 E HN 0.335 nan 8.360 nan 0.000 0.450 82 K N 0.443 120.844 120.400 0.001 0.000 2.203 82 K HA 0.501 4.821 4.320 0.000 0.000 0.251 82 K C -0.486 176.079 176.600 -0.058 0.000 0.944 82 K CA -0.431 55.834 56.287 -0.036 0.000 0.829 82 K CB 2.151 34.563 32.500 -0.148 0.000 1.125 82 K HN -0.096 nan 8.250 nan 0.000 0.430 83 R N 0.933 121.417 120.500 -0.027 0.000 2.836 83 R HA 0.447 4.787 4.340 0.000 0.000 0.269 83 R C -0.784 175.413 176.300 -0.172 0.000 1.010 83 R CA -0.891 55.129 56.100 -0.133 0.000 0.930 83 R CB 1.386 31.547 30.300 -0.231 0.000 1.218 83 R HN 0.383 nan 8.270 nan 0.000 0.473 84 L N 2.307 123.374 121.223 -0.259 0.000 2.367 84 L HA 0.258 4.598 4.340 0.000 0.000 0.275 84 L C -0.999 175.636 176.870 -0.392 0.000 1.129 84 L CA 0.341 55.056 54.840 -0.208 0.000 0.839 84 L CB 0.264 42.213 42.059 -0.183 0.000 1.133 84 L HN 0.491 nan 8.230 nan 0.000 0.453 85 Y N 2.812 123.090 120.300 -0.037 0.000 2.361 85 Y HA 0.282 4.832 4.550 0.000 0.000 0.337 85 Y C -0.278 175.650 175.900 0.047 0.000 0.965 85 Y CA -0.581 57.508 58.100 -0.018 0.000 1.091 85 Y CB 1.883 40.324 38.460 -0.032 0.000 1.182 85 Y HN 0.333 nan 8.280 nan 0.000 0.450 86 F N 4.381 124.351 119.950 0.032 0.000 2.411 86 F HA 0.676 5.203 4.527 0.000 0.000 0.350 86 F C -1.029 174.800 175.800 0.048 0.000 1.114 86 F CA -0.925 57.115 58.000 0.066 0.000 1.135 86 F CB 0.609 39.650 39.000 0.069 0.000 1.120 86 F HN 0.159 nan 8.300 nan 0.000 0.495 87 V N 7.065 126.588 119.914 -0.652 0.000 2.407 87 V HA 0.246 4.366 4.120 0.000 0.000 0.291 87 V C -0.406 175.102 176.094 -0.978 0.000 1.018 87 V CA -1.039 60.861 62.300 -0.666 0.000 0.842 87 V CB 1.401 32.921 31.823 -0.506 0.000 0.996 87 V HN 0.813 nan 8.190 nan 0.000 0.426 88 N N 4.002 122.262 118.700 -0.732 0.000 2.422 88 N HA 0.394 5.134 4.740 0.000 0.000 0.266 88 N C -1.178 174.132 175.510 -0.334 0.000 1.007 88 N CA -0.475 52.304 53.050 -0.451 0.000 0.941 88 N CB 0.754 39.158 38.487 -0.138 0.000 1.115 88 N HN 0.398 nan 8.380 nan 0.000 0.492 89 F N 1.686 121.628 119.950 -0.013 0.000 2.438 89 F HA 0.304 4.831 4.527 0.000 0.000 0.356 89 F C 1.544 177.351 175.800 0.011 0.000 1.099 89 F CA -0.300 57.691 58.000 -0.016 0.000 1.185 89 F CB 0.792 39.773 39.000 -0.031 0.000 1.115 89 F HN 0.364 nan 8.300 nan 0.000 0.526 101 Y N 3.998 124.201 120.300 -0.163 0.000 2.712 101 Y HA 0.386 4.936 4.550 0.000 0.000 0.328 101 Y C 0.534 176.216 175.900 -0.363 0.000 0.995 101 Y CA -0.698 57.162 58.100 -0.399 0.000 1.283 101 Y CB 0.952 39.122 38.460 -0.483 0.000 1.092 101 Y HN 0.789 nan 8.280 nan 0.000 0.519 102 H N 0.718 119.686 119.070 -0.171 0.000 2.657 102 H HA 0.046 4.602 4.556 0.000 0.000 0.262 102 H C 1.346 176.676 175.328 0.004 0.000 0.965 102 H CA 0.845 56.851 56.048 -0.070 0.000 1.184 102 H CB 0.733 30.485 29.762 -0.018 0.000 1.443 102 H HN 0.552 nan 8.280 nan 0.000 0.462 103 D N 0.399 120.892 120.400 0.155 0.000 2.328 103 D HA 0.007 4.647 4.640 0.000 0.000 0.226 103 D C 0.061 176.640 176.300 0.466 0.000 1.066 103 D CA 0.023 54.218 54.000 0.324 0.000 0.861 103 D CB -0.109 40.879 40.800 0.313 0.000 0.912 103 D HN 0.400 nan 8.370 nan 0.000 0.521 104 F N -1.722 118.381 119.950 0.255 0.000 2.745 104 F HA 0.710 5.237 4.527 0.000 0.000 0.316 104 F C -0.935 174.869 175.800 0.005 0.000 1.155 104 F CA -1.097 56.865 58.000 -0.063 0.000 0.937 104 F CB 1.848 40.741 39.000 -0.180 0.000 1.361 104 F HN -0.219 nan 8.300 nan 0.000 0.472 105 T N 0.270 114.873 114.554 0.080 0.000 2.792 105 T HA 0.671 5.021 4.350 0.000 0.000 0.303 105 T C -2.238 172.577 174.700 0.192 0.000 1.310 105 T CA -0.529 61.667 62.100 0.160 0.000 1.007 105 T CB 1.817 70.761 68.868 0.128 0.000 1.335 105 T HN 0.742 nan 8.240 nan 0.000 0.504 106 V N 3.097 123.164 119.914 0.256 0.000 2.540 106 V HA 0.791 4.911 4.120 0.000 0.000 0.302 106 V C 0.053 176.250 176.094 0.171 0.000 1.035 106 V CA -0.594 61.860 62.300 0.257 0.000 0.873 106 V CB 1.230 33.255 31.823 0.336 0.000 0.992 106 V HN 0.860 nan 8.190 nan 0.000 0.428 107 V N 2.742 122.745 119.914 0.149 0.000 3.074 107 V HA 0.812 4.932 4.120 0.000 0.000 0.314 107 V C -0.680 175.490 176.094 0.127 0.000 1.117 107 V CA -0.888 61.489 62.300 0.128 0.000 1.014 107 V CB 2.245 34.126 31.823 0.096 0.000 1.057 107 V HN 0.450 nan 8.190 nan 0.000 0.438 108 V N 2.014 121.978 119.914 0.084 0.000 2.370 108 V HA 0.928 5.048 4.120 0.000 0.000 0.283 108 V C 0.450 176.554 176.094 0.016 0.000 1.023 108 V CA 0.588 62.882 62.300 -0.009 0.000 0.857 108 V CB 0.623 32.301 31.823 -0.241 0.000 0.985 108 V HN 1.537 nan 8.190 nan 0.000 0.443 109 A N 3.373 126.251 122.820 0.095 0.000 2.602 109 A HA 0.732 5.052 4.320 0.000 0.000 0.290 109 A C 0.011 177.659 177.584 0.106 0.000 1.114 109 A CA -0.265 51.799 52.037 0.044 0.000 0.683 109 A CB 1.628 20.577 19.000 -0.084 0.000 1.281 109 A HN 0.744 nan 8.150 nan 0.000 0.416 110 D N -0.310 120.106 120.400 0.027 0.000 2.346 110 D HA 0.205 4.845 4.640 0.000 0.000 0.206 110 D C 0.585 176.912 176.300 0.045 0.000 1.001 110 D CA 1.033 55.063 54.000 0.051 0.000 0.871 110 D CB 0.152 40.962 40.800 0.017 0.000 0.943 110 D HN 0.786 nan 8.370 nan 0.000 0.518 111 S N -1.895 113.751 115.700 -0.090 0.000 2.550 111 S HA 0.485 4.956 4.470 0.000 0.000 0.270 111 S C -2.547 171.757 174.600 -0.494 0.000 1.145 111 S CA -1.202 56.903 58.200 -0.157 0.000 0.852 111 S CB 2.169 65.314 63.200 -0.091 0.000 1.119 111 S HN -0.324 nan 8.310 nan 0.000 0.465 112 P HA -0.123 nan 4.420 nan 0.000 0.216 112 P C 1.314 178.428 177.300 -0.311 0.000 1.150 112 P CA 1.390 64.209 63.100 -0.468 0.000 0.843 112 P CB 0.073 31.694 31.700 -0.133 0.000 0.787 113 Q N -0.788 118.894 119.800 -0.197 0.000 2.137 113 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 113 Q C 2.281 178.204 176.000 -0.129 0.000 0.960 113 Q CA 1.780 57.506 55.803 -0.128 0.000 0.847 113 Q CB -0.443 28.248 28.738 -0.079 0.000 0.915 113 Q HN 0.357 nan 8.270 nan 0.000 0.448 114 S N 0.375 115.983 115.700 -0.153 0.000 2.406 114 S HA -0.006 4.464 4.470 0.000 0.000 0.228 114 S C 2.131 176.644 174.600 -0.145 0.000 1.020 114 S CA 0.680 58.807 58.200 -0.121 0.000 0.965 114 S CB -0.113 63.027 63.200 -0.100 0.000 0.798 114 S HN 0.336 nan 8.310 nan 0.000 0.488 115 A N 2.286 124.944 122.820 -0.270 0.000 1.933 115 A HA -0.021 4.299 4.320 0.000 0.000 0.218 115 A C 2.258 179.752 177.584 -0.151 0.000 1.175 115 A CA 1.490 53.365 52.037 -0.269 0.000 0.628 115 A CB -0.537 18.108 19.000 -0.593 0.000 0.814 115 A HN 0.583 nan 8.150 nan 0.000 0.444 116 K N -0.653 119.660 120.400 -0.145 0.000 2.097 116 K HA -0.121 4.199 4.320 0.000 0.000 0.205 116 K C 2.330 178.917 176.600 -0.022 0.000 1.050 116 K CA 1.439 57.678 56.287 -0.081 0.000 0.938 116 K CB -0.163 32.292 32.500 -0.074 0.000 0.718 116 K HN 0.595 nan 8.250 nan 0.000 0.442 117 Q N 0.642 120.423 119.800 -0.031 0.000 2.079 117 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 117 Q C 2.156 178.170 176.000 0.022 0.000 0.974 117 Q CA 1.141 56.943 55.803 -0.001 0.000 0.840 117 Q CB -0.045 28.685 28.738 -0.014 0.000 0.898 117 Q HN 0.284 nan 8.270 nan 0.000 0.430 118 L N -0.046 121.184 121.223 0.011 0.000 2.141 118 L HA -0.152 4.188 4.340 0.000 0.000 0.209 118 L C 2.402 179.317 176.870 0.075 0.000 1.094 118 L CA 0.816 55.678 54.840 0.037 0.000 0.763 118 L CB -0.442 41.634 42.059 0.028 0.000 0.908 118 L HN 0.217 nan 8.230 nan 0.000 0.437 119 A N -0.060 122.807 122.820 0.078 0.000 1.968 119 A HA -0.163 4.157 4.320 0.000 0.000 0.217 119 A C 2.347 180.111 177.584 0.300 0.000 1.169 119 A CA 1.147 53.283 52.037 0.165 0.000 0.638 119 A CB -0.342 18.678 19.000 0.034 0.000 0.812 119 A HN 0.290 nan 8.150 nan 0.000 0.446 120 R N -0.557 120.068 120.500 0.207 0.000 2.115 120 R HA 0.019 4.360 4.340 0.000 0.000 0.226 120 R C 2.306 178.676 176.300 0.116 0.000 1.100 120 R CA 1.028 57.226 56.100 0.164 0.000 0.980 120 R CB -0.329 30.032 30.300 0.102 0.000 0.875 120 R HN 0.488 nan 8.270 nan 0.000 0.445 121 A N 0.655 123.535 122.820 0.101 0.000 2.067 121 A HA -0.149 4.171 4.320 0.000 0.000 0.219 121 A C 1.808 179.444 177.584 0.086 0.000 1.158 121 A CA 0.949 53.034 52.037 0.080 0.000 0.661 121 A CB -0.173 18.863 19.000 0.060 0.000 0.801 121 A HN 0.308 nan 8.150 nan 0.000 0.452 122 Q N -2.057 117.809 119.800 0.110 0.000 2.369 122 Q HA -0.060 4.281 4.340 0.000 0.000 0.206 122 Q C 1.606 177.645 176.000 0.066 0.000 0.963 122 Q CA 0.870 56.727 55.803 0.089 0.000 0.894 122 Q CB -0.158 28.651 28.738 0.118 0.000 0.965 122 Q HN 0.779 nan 8.270 nan 0.000 0.475 123 F N 0.973 120.873 119.950 -0.083 0.000 2.074 123 F HA -0.125 4.402 4.527 0.000 0.000 0.293 123 F C 1.192 176.946 175.800 -0.077 0.000 1.116 123 F CA 1.158 59.076 58.000 -0.136 0.000 1.212 123 F CB 0.093 38.969 39.000 -0.207 0.000 0.998 123 F HN -0.079 nan 8.300 nan 0.000 0.471 143 D N 1.884 122.289 120.400 0.009 0.000 2.449 143 D HA 0.624 5.264 4.640 0.000 0.000 0.250 143 D C -1.059 175.223 176.300 -0.031 0.000 1.050 143 D CA -0.319 53.677 54.000 -0.005 0.000 1.024 143 D CB 2.616 43.408 40.800 -0.015 0.000 1.218 143 D HN 0.580 nan 8.370 nan 0.000 0.566 144 D N -0.637 119.732 120.400 -0.051 0.000 2.350 144 D HA 0.467 5.107 4.640 0.000 0.000 0.245 144 D C -1.086 175.174 176.300 -0.065 0.000 1.036 144 D CA -0.449 53.529 54.000 -0.037 0.000 0.848 144 D CB 1.048 41.844 40.800 -0.006 0.000 1.307 144 D HN 0.442 nan 8.370 nan 0.000 0.469 145 C N 2.938 122.229 119.300 -0.016 0.000 2.898 145 C HA 0.893 5.353 4.460 0.000 0.000 0.304 145 C C -1.448 173.616 174.990 0.124 0.000 1.237 145 C CA -0.979 58.051 59.018 0.020 0.000 1.529 145 C CB 0.251 27.987 27.740 -0.005 0.000 2.021 145 C HN 0.602 nan 8.230 nan 0.000 0.474 146 L N 3.036 124.379 121.223 0.200 0.000 2.365 146 L HA 0.717 5.057 4.340 0.000 0.000 0.273 146 L C -0.282 176.640 176.870 0.086 0.000 1.000 146 L CA -0.123 54.813 54.840 0.161 0.000 0.819 146 L CB 1.459 43.629 42.059 0.184 0.000 1.284 146 L HN 1.139 nan 8.230 nan 0.000 0.418 147 C N 5.462 124.732 119.300 -0.050 0.000 2.373 147 C HA 0.532 4.992 4.460 0.000 0.000 0.354 147 C C 0.303 175.090 174.990 -0.339 0.000 1.249 147 C CA -0.623 58.168 59.018 -0.378 0.000 1.784 147 C CB -0.480 27.041 27.740 -0.365 0.000 2.408 147 C HN 0.580 nan 8.230 nan 0.000 0.542 148 V N 8.565 128.220 119.914 -0.431 0.000 2.162 148 V HA 0.206 4.326 4.120 0.000 0.000 0.255 148 V C 0.825 176.733 176.094 -0.310 0.000 1.304 148 V CA 0.395 62.430 62.300 -0.442 0.000 1.198 148 V CB -0.067 31.345 31.823 -0.686 0.000 1.333 148 V HN 0.987 nan 8.190 nan 0.000 0.493 149 D N 2.535 122.800 120.400 -0.225 0.000 2.469 149 D HA 0.085 4.726 4.640 0.000 0.000 0.240 149 D C 0.497 176.747 176.300 -0.083 0.000 1.087 149 D CA -0.018 53.909 54.000 -0.123 0.000 0.876 149 D CB 1.042 41.789 40.800 -0.088 0.000 1.160 149 D HN 0.431 nan 8.370 nan 0.000 0.497 150 L N 1.739 122.877 121.223 -0.142 0.000 2.372 150 L HA 0.473 4.813 4.340 0.000 0.000 0.274 150 L C -1.702 175.074 176.870 -0.156 0.000 0.988 150 L CA -0.704 54.001 54.840 -0.225 0.000 0.833 150 L CB 2.015 43.915 42.059 -0.265 0.000 1.236 150 L HN -0.233 nan 8.230 nan 0.000 0.410 151 V N 3.124 122.970 119.914 -0.114 0.000 2.569 151 V HA 0.304 4.424 4.120 0.000 0.000 0.301 151 V C -0.741 175.367 176.094 0.025 0.000 1.044 151 V CA -0.777 61.504 62.300 -0.032 0.000 0.874 151 V CB 1.628 33.454 31.823 0.005 0.000 1.002 151 V HN 0.806 nan 8.190 nan 0.000 0.424 152 D N 4.238 124.656 120.400 0.030 0.000 2.697 152 D HA -0.203 4.437 4.640 0.000 0.000 0.235 152 D C 0.814 177.193 176.300 0.131 0.000 1.167 152 D CA 1.178 55.224 54.000 0.077 0.000 0.656 152 D CB -0.921 39.938 40.800 0.098 0.000 1.025 152 D HN 0.856 nan 8.370 nan 0.000 0.419 153 N N -1.038 117.644 118.700 -0.031 0.000 2.741 153 N HA -0.256 4.484 4.740 0.000 0.000 0.251 153 N C -0.579 174.734 175.510 -0.328 0.000 1.112 153 N CA 1.143 54.090 53.050 -0.171 0.000 0.750 153 N CB -1.191 37.211 38.487 -0.142 0.000 1.119 153 N HN 0.614 nan 8.380 nan 0.000 0.561 154 H N -1.000 117.955 119.070 -0.192 0.000 2.538 154 H HA 0.437 4.993 4.556 0.000 0.000 0.353 154 H C -0.472 174.728 175.328 -0.213 0.000 1.109 154 H CA -0.354 55.620 56.048 -0.125 0.000 1.192 154 H CB 0.670 30.414 29.762 -0.030 0.000 1.555 154 H HN 0.001 nan 8.280 nan 0.000 0.518 155 Y N 1.163 121.515 120.300 0.086 0.000 2.308 155 Y HA 0.326 4.877 4.550 0.000 0.000 0.329 155 Y C 0.046 175.976 175.900 0.051 0.000 1.111 155 Y CA -0.595 57.529 58.100 0.040 0.000 1.179 155 Y CB 1.049 39.517 38.460 0.012 0.000 1.201 155 Y HN 0.317 nan 8.280 nan 0.000 0.483 156 V N 3.598 123.608 119.914 0.160 0.000 2.383 156 V HA 0.387 4.507 4.120 0.000 0.000 0.275 156 V C -0.147 176.005 176.094 0.096 0.000 1.036 156 V CA -0.583 61.770 62.300 0.089 0.000 0.889 156 V CB 0.953 32.773 31.823 -0.005 0.000 0.985 156 V HN 0.891 nan 8.190 nan 0.000 0.459 157 T N 3.719 118.346 114.554 0.121 0.000 2.876 157 T HA 0.782 5.132 4.350 0.000 0.000 0.289 157 T C -0.810 173.988 174.700 0.163 0.000 1.014 157 T CA -0.741 61.430 62.100 0.119 0.000 0.986 157 T CB 1.550 70.484 68.868 0.110 0.000 1.021 157 T HN 0.280 nan 8.240 nan 0.000 0.458 158 L N 1.953 123.266 121.223 0.150 0.000 2.322 158 L HA 0.657 4.997 4.340 0.000 0.000 0.279 158 L C 0.246 177.319 176.870 0.337 0.000 1.036 158 L CA -0.770 54.203 54.840 0.221 0.000 0.807 158 L CB 1.654 43.788 42.059 0.125 0.000 1.226 158 L HN 0.788 nan 8.230 nan 0.000 0.433 159 E N 2.713 123.144 120.200 0.385 0.000 2.241 159 E HA 0.233 4.584 4.350 0.000 0.000 0.263 159 E C -1.541 175.212 176.600 0.255 0.000 0.882 159 E CA -0.778 55.823 56.400 0.335 0.000 0.769 159 E CB 1.707 31.606 29.700 0.332 0.000 1.185 159 E HN 0.401 nan 8.360 nan 0.000 0.415 160 F N 5.170 125.122 119.950 0.003 0.000 2.543 160 F HA 0.114 4.641 4.527 0.000 0.000 0.375 160 F C 0.478 176.209 175.800 -0.116 0.000 1.075 160 F CA 0.514 58.313 58.000 -0.336 0.000 1.225 160 F CB 0.720 39.439 39.000 -0.468 0.000 1.099 160 F HN 0.559 nan 8.300 nan 0.000 0.561 161 D N 2.288 122.237 120.400 -0.751 0.000 2.497 161 D HA 0.175 4.815 4.640 0.000 0.000 0.256 161 D C 1.312 177.239 176.300 -0.622 0.000 1.273 161 D CA 0.534 54.243 54.000 -0.485 0.000 0.812 161 D CB 0.007 40.739 40.800 -0.114 0.000 1.190 161 D HN 0.823 nan 8.370 nan 0.000 0.524 162 G N 0.512 108.688 108.800 -1.041 0.000 2.253 162 G HA2 -0.304 3.656 3.960 0.000 0.000 0.251 162 G HA3 -0.304 3.656 3.960 0.000 0.000 0.251 162 G C 0.057 174.776 174.900 -0.301 0.000 0.998 162 G CA 0.180 44.897 45.100 -0.637 0.000 0.621 162 G HN 0.430 nan 8.290 nan 0.000 0.524 163 E N 1.210 121.251 120.200 -0.266 0.000 2.360 163 E HA 0.355 4.705 4.350 0.000 0.000 0.269 163 E C 0.317 176.809 176.600 -0.180 0.000 1.022 163 E CA -0.047 56.178 56.400 -0.292 0.000 0.887 163 E CB 0.416 29.725 29.700 -0.653 0.000 0.990 163 E HN 0.297 nan 8.360 nan 0.000 0.426 164 Q N 1.856 121.577 119.800 -0.131 0.000 2.204 164 Q HA 0.288 4.628 4.340 0.000 0.000 0.254 164 Q C -0.739 175.233 176.000 -0.048 0.000 0.981 164 Q CA -0.374 55.406 55.803 -0.040 0.000 0.897 164 Q CB 1.873 30.602 28.738 -0.015 0.000 1.273 164 Q HN 0.491 nan 8.270 nan 0.000 0.464 165 Q N 1.748 121.547 119.800 -0.002 0.000 2.269 165 Q HA 0.358 4.698 4.340 0.000 0.000 0.263 165 Q C -2.455 173.546 176.000 0.003 0.000 0.983 165 Q CA -1.675 54.112 55.803 -0.026 0.000 0.777 165 Q CB 1.791 30.454 28.738 -0.124 0.000 1.273 165 Q HN 0.313 nan 8.270 nan 0.000 0.440 166 P HA 0.027 nan 4.420 nan 0.000 0.267 166 P C -0.572 176.759 177.300 0.052 0.000 1.205 166 P CA -0.311 62.804 63.100 0.025 0.000 0.765 166 P CB 0.565 32.272 31.700 0.012 0.000 0.828 167 L N 5.517 126.793 121.223 0.088 0.000 2.399 167 L HA 0.169 4.509 4.340 0.000 0.000 0.257 167 L C -0.093 176.901 176.870 0.207 0.000 1.236 167 L CA -0.235 54.714 54.840 0.181 0.000 1.144 167 L CB -0.556 41.624 42.059 0.201 0.000 1.379 167 L HN 0.225 nan 8.230 nan 0.000 0.414 168 V N 1.322 121.304 119.914 0.113 0.000 2.914 168 V HA 0.765 4.885 4.120 0.000 0.000 0.314 168 V C -2.542 173.492 176.094 -0.101 0.000 1.084 168 V CA -2.513 59.734 62.300 -0.088 0.000 0.963 168 V CB 1.411 33.174 31.823 -0.098 0.000 1.025 168 V HN 0.286 nan 8.190 nan 0.000 0.432 169 P HA 0.186 nan 4.420 nan 0.000 0.266 169 P C -0.136 177.098 177.300 -0.110 0.000 1.195 169 P CA 0.232 63.208 63.100 -0.208 0.000 0.768 169 P CB 0.487 31.978 31.700 -0.349 0.000 0.838 170 D N 0.317 120.648 120.400 -0.115 0.000 2.224 170 D HA 0.009 4.649 4.640 0.000 0.000 0.205 170 D C 0.021 176.261 176.300 -0.101 0.000 0.965 170 D CA 1.221 55.154 54.000 -0.111 0.000 0.852 170 D CB 0.076 40.794 40.800 -0.137 0.000 0.947 170 D HN 0.433 nan 8.370 nan 0.000 0.494 171 W N 0.821 121.840 121.300 -0.467 0.000 3.479 171 W HA 0.279 4.939 4.660 0.000 0.000 0.304 171 W C -1.738 174.666 176.519 -0.191 0.000 1.243 171 W CA -0.906 56.258 57.345 -0.302 0.000 1.202 171 W CB 1.003 30.268 29.460 -0.325 0.000 1.346 171 W HN -0.367 nan 8.180 nan 0.000 0.539 172 K N 4.541 124.374 120.400 -0.944 0.000 2.464 172 K HA 0.967 5.287 4.320 0.000 0.000 0.253 172 K C -0.279 175.444 176.600 -1.461 0.000 0.933 172 K CA -0.562 55.107 56.287 -1.029 0.000 0.801 172 K CB 2.559 34.785 32.500 -0.457 0.000 1.271 172 K HN 0.859 nan 8.250 nan 0.000 0.430 173 G N 1.121 109.186 108.800 -1.224 0.000 2.593 173 G HA2 0.123 4.083 3.960 0.000 0.000 0.103 173 G HA3 0.123 4.083 3.960 0.000 0.000 0.103 173 G C -2.198 172.712 174.900 0.017 0.000 1.103 173 G CA -0.571 44.200 45.100 -0.548 0.000 1.109 173 G HN 0.550 nan 8.290 nan 0.000 0.516 174 Y N 1.225 121.636 120.300 0.185 0.000 2.315 174 Y HA 0.709 5.259 4.550 0.000 0.000 0.324 174 Y C -0.800 175.309 175.900 0.349 0.000 1.062 174 Y CA -0.739 57.506 58.100 0.241 0.000 1.159 174 Y CB 2.283 40.772 38.460 0.049 0.000 1.145 174 Y HN 0.526 nan 8.280 nan 0.000 0.442 175 Q N 8.623 128.483 119.800 0.100 0.000 2.490 175 Q HA 0.509 4.849 4.340 0.000 0.000 0.255 175 Q C -3.000 172.861 176.000 -0.233 0.000 0.997 175 Q CA -2.427 53.379 55.803 0.005 0.000 0.709 175 Q CB 1.757 30.490 28.738 -0.008 0.000 1.255 175 Q HN 0.324 nan 8.270 nan 0.000 0.486 176 P HA 0.005 nan 4.420 nan 0.000 0.266 176 P C -0.577 176.543 177.300 -0.299 0.000 1.195 176 P CA 0.157 63.100 63.100 -0.262 0.000 0.768 176 P CB 0.559 32.186 31.700 -0.122 0.000 0.838 177 L N 5.139 126.128 121.223 -0.390 0.000 2.417 177 L HA 0.295 4.636 4.340 0.000 0.000 0.268 177 L C -1.684 174.987 176.870 -0.331 0.000 1.158 177 L CA -1.886 52.624 54.840 -0.549 0.000 0.819 177 L CB -0.052 41.635 42.059 -0.620 0.000 1.112 177 L HN 0.245 nan 8.230 nan 0.000 0.458 178 P HA 0.043 nan 4.420 nan 0.000 0.271 178 P C 0.306 177.535 177.300 -0.118 0.000 1.233 178 P CA -0.343 62.677 63.100 -0.133 0.000 0.789 178 P CB 0.644 32.310 31.700 -0.055 0.000 0.951 179 E N 0.037 120.193 120.200 -0.073 0.000 2.046 179 E HA 0.064 4.414 4.350 0.000 0.000 0.190 179 E C 1.097 177.672 176.600 -0.042 0.000 0.982 179 E CA 1.200 57.565 56.400 -0.059 0.000 0.800 179 E CB -0.277 29.398 29.700 -0.041 0.000 0.756 179 E HN 0.658 nan 8.360 nan 0.000 0.449 180 G N 0.000 108.784 108.800 -0.027 0.000 5.446 180 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 180 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925