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 3p2s_1_B 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 0.000 176.294 176.300 -0.009 0.000 1.140 5 M CA 0.000 55.319 55.300 0.032 0.000 0.988 5 M CB 0.000 32.609 32.600 0.015 0.000 1.302 6 R N 0.653 121.145 120.500 -0.014 0.000 2.744 6 R HA 0.825 5.165 4.340 -0.000 0.000 0.279 6 R C -1.310 174.953 176.300 -0.062 0.000 0.977 6 R CA -0.961 55.118 56.100 -0.035 0.000 0.906 6 R CB 1.509 31.805 30.300 -0.007 0.000 1.197 6 R HN 0.472 nan 8.270 nan 0.000 0.463 7 V N 2.396 122.258 119.914 -0.085 0.000 2.599 7 V HA 0.295 4.415 4.120 -0.000 0.000 0.300 7 V C 1.497 177.561 176.094 -0.051 0.000 1.034 7 V CA 1.804 64.044 62.300 -0.100 0.000 1.115 7 V CB 0.508 32.268 31.823 -0.105 0.000 0.934 7 V HN 1.056 nan 8.190 nan 0.000 0.485 8 G N 3.296 112.073 108.800 -0.039 0.000 2.241 8 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 8 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 8 G C 0.329 175.245 174.900 0.027 0.000 0.998 8 G CA 0.300 45.398 45.100 -0.003 0.000 0.621 8 G HN 0.747 nan 8.290 nan 0.000 0.519 9 E N 0.740 120.960 120.200 0.033 0.000 2.404 9 E HA 0.453 4.803 4.350 -0.000 0.000 0.261 9 E C 0.344 177.017 176.600 0.122 0.000 1.074 9 E CA -0.229 56.214 56.400 0.072 0.000 0.917 9 E CB 0.309 30.058 29.700 0.082 0.000 0.965 9 E HN 0.446 nan 8.360 nan 0.000 0.433 10 R N 2.426 123.005 120.500 0.131 0.000 2.562 10 R HA 0.397 4.737 4.340 -0.000 0.000 0.298 10 R C -1.153 175.273 176.300 0.210 0.000 0.961 10 R CA -0.643 55.554 56.100 0.162 0.000 0.881 10 R CB 1.289 31.645 30.300 0.093 0.000 1.159 10 R HN 0.376 nan 8.270 nan 0.000 0.450 11 F N 0.815 120.816 119.950 0.086 0.000 2.520 11 F HA 0.434 4.961 4.527 0.000 0.000 0.322 11 F C -0.449 175.364 175.800 0.021 0.000 1.103 11 F CA -0.368 57.663 58.000 0.052 0.000 0.926 11 F CB 2.260 41.294 39.000 0.057 0.000 1.154 11 F HN 0.303 nan 8.300 nan 0.000 0.453 12 T N 3.566 117.760 114.554 -0.601 0.000 2.855 12 T HA 0.379 4.729 4.350 -0.000 0.000 0.281 12 T C -1.937 172.528 174.700 -0.391 0.000 1.007 12 T CA -0.324 61.573 62.100 -0.339 0.000 1.009 12 T CB 0.489 69.205 68.868 -0.254 0.000 0.983 12 T HN 0.746 nan 8.240 nan 0.000 0.455 13 H N 2.875 121.806 119.070 -0.233 0.000 2.924 13 H HA 0.470 5.026 4.556 -0.000 0.000 0.333 13 H C -1.255 173.967 175.328 -0.176 0.000 0.979 13 H CA -0.659 55.262 56.048 -0.211 0.000 1.326 13 H CB 0.757 30.423 29.762 -0.161 0.000 1.600 13 H HN 0.493 nan 8.280 nan 0.000 0.520 14 D N 4.658 124.756 120.400 -0.504 0.000 2.192 14 D HA 0.253 4.893 4.640 -0.000 0.000 0.246 14 D C -0.982 175.104 176.300 -0.357 0.000 1.042 14 D CA -0.168 53.631 54.000 -0.335 0.000 0.847 14 D CB 1.838 42.494 40.800 -0.241 0.000 1.186 14 D HN 0.372 nan 8.370 nan 0.000 0.461 15 F N 1.789 121.516 119.950 -0.371 0.000 2.689 15 F HA 0.225 4.752 4.527 -0.000 0.000 0.332 15 F C -1.320 174.334 175.800 -0.244 0.000 1.209 15 F CA -0.738 57.078 58.000 -0.307 0.000 1.028 15 F CB 1.112 39.955 39.000 -0.262 0.000 1.291 15 F HN 0.038 nan 8.300 nan 0.000 0.500 16 V N 6.448 125.933 119.914 -0.715 0.000 2.508 16 V HA 0.165 4.285 4.120 -0.000 0.000 0.281 16 V C 0.044 175.607 176.094 -0.885 0.000 1.041 16 V CA -0.548 61.390 62.300 -0.603 0.000 1.016 16 V CB 0.999 32.562 31.823 -0.432 0.000 0.984 16 V HN 0.537 nan 8.190 nan 0.000 0.478 17 V N 9.407 128.987 119.914 -0.557 0.000 2.446 17 V HA 0.174 4.294 4.120 -0.000 0.000 0.276 17 V C -1.536 174.317 176.094 -0.401 0.000 1.030 17 V CA -0.839 61.179 62.300 -0.470 0.000 1.033 17 V CB 0.710 32.282 31.823 -0.419 0.000 0.993 17 V HN 0.788 nan 8.190 nan 0.000 0.477 18 P HA 0.380 nan 4.420 nan 0.000 0.283 18 P C -2.459 174.594 177.300 -0.412 0.000 1.278 18 P CA -2.228 60.601 63.100 -0.451 0.000 0.834 18 P CB 1.076 32.370 31.700 -0.677 0.000 1.150 19 P HA -0.112 nan 4.420 nan 0.000 0.225 19 P C 0.695 177.773 177.300 -0.370 0.000 1.148 19 P CA 1.591 64.582 63.100 -0.183 0.000 0.779 19 P CB -0.663 31.007 31.700 -0.050 0.000 0.780 20 H N -3.168 115.623 119.070 -0.464 0.000 2.519 20 H HA 0.316 4.872 4.556 -0.000 0.000 0.289 20 H C 0.762 175.754 175.328 -0.560 0.000 1.040 20 H CA -0.097 55.405 56.048 -0.911 0.000 1.165 20 H CB -0.155 29.282 29.762 -0.542 0.000 1.462 20 H HN -0.163 nan 8.280 nan 0.000 0.555 21 K N 1.319 121.421 120.400 -0.497 0.000 2.537 21 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 21 K C 0.211 176.832 176.600 0.034 0.000 1.041 21 K CA 0.181 56.088 56.287 -0.633 0.000 1.090 21 K CB 0.646 32.939 32.500 -0.345 0.000 0.833 21 K HN 0.559 nan 8.250 nan 0.000 0.493 22 T N -3.193 111.490 114.554 0.214 0.000 2.824 22 T HA 0.214 4.564 4.350 -0.000 0.000 0.277 22 T C 1.745 176.681 174.700 0.392 0.000 0.975 22 T CA -0.705 61.598 62.100 0.338 0.000 0.966 22 T CB 1.277 70.328 68.868 0.305 0.000 1.054 22 T HN -0.198 nan 8.240 nan 0.000 0.533 23 V N 1.534 121.567 119.914 0.199 0.000 2.282 23 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 23 V C 3.003 179.156 176.094 0.099 0.000 1.057 23 V CA 2.078 64.366 62.300 -0.020 0.000 1.032 23 V CB -0.936 30.675 31.823 -0.355 0.000 0.645 23 V HN 0.822 nan 8.190 nan 0.000 0.447 24 R N -1.064 119.533 120.500 0.163 0.000 2.193 24 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 24 R C 2.083 178.445 176.300 0.102 0.000 1.110 24 R CA 1.396 57.587 56.100 0.152 0.000 0.988 24 R CB -0.343 30.002 30.300 0.074 0.000 0.871 24 R HN 0.650 nan 8.270 nan 0.000 0.458 25 H N -0.582 118.645 119.070 0.261 0.000 2.512 25 H HA 0.003 4.559 4.556 -0.000 0.000 0.279 25 H C 1.617 177.152 175.328 0.346 0.000 0.999 25 H CA 0.441 56.666 56.048 0.295 0.000 1.283 25 H CB 0.266 30.206 29.762 0.298 0.000 1.421 25 H HN 0.009 nan 8.280 nan 0.000 0.554 26 L N -0.486 120.991 121.223 0.423 0.000 2.027 26 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 26 L C -0.145 176.641 176.870 -0.140 0.000 1.074 26 L CA 1.711 56.539 54.840 -0.019 0.000 0.745 26 L CB 0.014 41.957 42.059 -0.195 0.000 0.898 26 L HN 0.176 nan 8.230 nan 0.000 0.433 27 Y N -0.206 120.183 120.300 0.149 0.000 2.662 27 Y HA 0.326 4.876 4.550 -0.000 0.000 0.358 27 Y C -1.675 174.270 175.900 0.076 0.000 1.041 27 Y CA -1.882 56.272 58.100 0.091 0.000 1.184 27 Y CB 0.505 38.982 38.460 0.028 0.000 1.114 27 Y HN 0.103 nan 8.280 nan 0.000 0.650 28 P HA -0.163 nan 4.420 nan 0.000 0.223 28 P C 0.518 177.854 177.300 0.061 0.000 1.144 28 P CA 1.301 64.438 63.100 0.060 0.000 0.783 28 P CB 0.511 32.219 31.700 0.012 0.000 0.771 29 E N -0.224 120.024 120.200 0.080 0.000 2.409 29 E HA -0.022 4.328 4.350 -0.000 0.000 0.198 29 E C 0.885 177.487 176.600 0.002 0.000 1.024 29 E CA 0.404 56.836 56.400 0.052 0.000 0.861 29 E CB -0.438 29.314 29.700 0.087 0.000 0.788 29 E HN 0.102 nan 8.360 nan 0.000 0.521 30 S N 0.697 116.383 115.700 -0.023 0.000 2.423 30 S HA 0.217 4.687 4.470 -0.000 0.000 0.317 30 S C -1.971 172.590 174.600 -0.065 0.000 1.065 30 S CA -1.912 56.179 58.200 -0.182 0.000 1.111 30 S CB 0.752 63.578 63.200 -0.624 0.000 0.968 30 S HN -0.189 nan 8.310 nan 0.000 0.474 31 P HA -0.036 nan 4.420 nan 0.000 0.218 31 P C 0.628 177.968 177.300 0.065 0.000 1.149 31 P CA 0.957 64.068 63.100 0.018 0.000 0.817 31 P CB 0.145 31.845 31.700 0.001 0.000 0.785 32 E N -2.002 118.209 120.200 0.019 0.000 2.418 32 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 32 E C 1.230 178.109 176.600 0.465 0.000 1.026 32 E CA 0.706 57.190 56.400 0.139 0.000 0.862 32 E CB -0.566 29.170 29.700 0.059 0.000 0.799 32 E HN 0.252 nan 8.360 nan 0.000 0.518 33 F N -0.240 119.811 119.950 0.169 0.000 2.505 33 F HA 0.337 4.864 4.527 -0.000 0.000 0.289 33 F C 2.020 177.997 175.800 0.295 0.000 1.101 33 F CA 0.003 58.143 58.000 0.233 0.000 1.446 33 F CB -0.855 38.127 39.000 -0.029 0.000 1.123 33 F HN -0.017 nan 8.300 nan 0.000 0.564 34 A N 0.524 123.558 122.820 0.357 0.000 2.277 34 A HA -0.118 4.202 4.320 -0.000 0.000 0.208 34 A C 1.388 179.093 177.584 0.201 0.000 1.202 34 A CA 1.152 53.328 52.037 0.231 0.000 0.762 34 A CB -1.155 17.928 19.000 0.139 0.000 0.770 34 A HN 0.571 nan 8.150 nan 0.000 0.487 35 E N -1.832 118.513 120.200 0.242 0.000 2.583 35 E HA 0.261 4.611 4.350 -0.000 0.000 0.213 35 E C -0.542 176.132 176.600 0.123 0.000 0.989 35 E CA -0.710 55.778 56.400 0.146 0.000 0.991 35 E CB -0.094 29.653 29.700 0.079 0.000 1.040 35 E HN 0.455 nan 8.360 nan 0.000 0.481 36 F N 3.074 123.057 119.950 0.056 0.000 2.506 36 F HA 0.191 4.718 4.527 0.000 0.000 0.351 36 F C -1.550 174.266 175.800 0.025 0.000 1.136 36 F CA -2.087 55.921 58.000 0.014 0.000 1.298 36 F CB 0.268 39.241 39.000 -0.045 0.000 1.145 36 F HN -0.089 nan 8.300 nan 0.000 0.593 37 P HA -0.074 nan 4.420 nan 0.000 0.269 37 P C -0.822 176.573 177.300 0.159 0.000 1.211 37 P CA -0.051 63.120 63.100 0.118 0.000 0.781 37 P CB 0.465 32.210 31.700 0.075 0.000 0.877 38 E N 1.349 121.626 120.200 0.128 0.000 1.852 38 E HA 0.240 4.590 4.350 -0.000 0.000 0.276 38 E C -0.588 176.094 176.600 0.137 0.000 1.163 38 E CA -0.169 56.316 56.400 0.143 0.000 1.117 38 E CB -0.966 28.806 29.700 0.121 0.000 1.124 38 E HN 0.225 nan 8.360 nan 0.000 0.458 39 V N 0.037 120.050 119.914 0.165 0.000 3.040 39 V HA 0.547 4.668 4.120 -0.000 0.000 0.312 39 V C -0.114 176.143 176.094 0.272 0.000 1.115 39 V CA -1.362 61.049 62.300 0.184 0.000 0.998 39 V CB 1.324 33.233 31.823 0.143 0.000 1.042 39 V HN 0.265 nan 8.190 nan 0.000 0.433 40 F N 3.244 123.268 119.950 0.125 0.000 2.571 40 F HA 0.547 5.074 4.527 -0.000 0.000 0.390 40 F C 0.903 176.860 175.800 0.261 0.000 1.043 40 F CA 0.095 58.205 58.000 0.183 0.000 1.164 40 F CB -0.190 38.919 39.000 0.181 0.000 1.049 40 F HN 1.000 nan 8.300 nan 0.000 0.552 41 A N 5.113 127.970 122.820 0.061 0.000 2.425 41 A HA 0.250 4.570 4.320 -0.000 0.000 0.249 41 A C 1.358 178.821 177.584 -0.202 0.000 1.084 41 A CA 0.213 52.231 52.037 -0.032 0.000 0.781 41 A CB 0.071 19.077 19.000 0.011 0.000 1.019 41 A HN 0.904 nan 8.150 nan 0.000 0.490 42 T N 2.539 117.073 114.554 -0.033 0.000 2.699 42 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 42 T C 2.029 176.595 174.700 -0.222 0.000 1.036 42 T CA 2.202 64.263 62.100 -0.064 0.000 1.147 42 T CB -0.393 68.538 68.868 0.104 0.000 0.862 42 T HN 0.925 nan 8.240 nan 0.000 0.446 43 G N 0.231 108.893 108.800 -0.229 0.000 2.422 43 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 43 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 43 G C 1.197 175.902 174.900 -0.325 0.000 1.146 43 G CA 0.269 45.209 45.100 -0.267 0.000 0.769 43 G HN 0.430 nan 8.290 nan 0.000 0.547 44 F N 0.070 119.837 119.950 -0.304 0.000 2.259 44 F HA 0.202 4.729 4.527 -0.000 0.000 0.298 44 F C 2.654 178.184 175.800 -0.450 0.000 1.088 44 F CA 0.928 58.723 58.000 -0.343 0.000 1.358 44 F CB -0.280 38.508 39.000 -0.353 0.000 1.040 44 F HN 0.085 nan 8.300 nan 0.000 0.505 45 M N -0.501 118.764 119.600 -0.558 0.000 2.132 45 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 45 M C 2.000 178.206 176.300 -0.156 0.000 1.065 45 M CA 1.444 56.542 55.300 -0.337 0.000 1.122 45 M CB -0.205 32.104 32.600 -0.486 0.000 1.365 45 M HN -0.010 nan 8.290 nan 0.000 0.411 46 V N 0.509 120.309 119.914 -0.190 0.000 2.287 46 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 46 V C 2.612 178.625 176.094 -0.135 0.000 1.053 46 V CA 2.181 64.386 62.300 -0.158 0.000 1.027 46 V CB -1.759 29.981 31.823 -0.138 0.000 0.646 46 V HN 0.731 nan 8.190 nan 0.000 0.447 47 G N -0.406 108.346 108.800 -0.081 0.000 2.440 47 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 47 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 47 G C 1.582 176.501 174.900 0.033 0.000 1.154 47 G CA 1.167 46.250 45.100 -0.028 0.000 0.767 47 G HN 0.440 nan 8.290 nan 0.000 0.552 48 L N 0.165 121.435 121.223 0.077 0.000 2.093 48 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 48 L C 2.861 179.748 176.870 0.028 0.000 1.085 48 L CA 1.510 56.433 54.840 0.139 0.000 0.755 48 L CB -0.292 41.870 42.059 0.173 0.000 0.904 48 L HN 0.234 nan 8.230 nan 0.000 0.435 49 M N -1.138 118.425 119.600 -0.062 0.000 2.132 49 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 49 M C 2.101 178.216 176.300 -0.307 0.000 1.065 49 M CA 1.638 56.836 55.300 -0.170 0.000 1.122 49 M CB -0.368 32.115 32.600 -0.195 0.000 1.365 49 M HN 0.254 nan 8.290 nan 0.000 0.411 50 E N -0.571 119.425 120.200 -0.341 0.000 2.058 50 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 50 E C 1.763 178.288 176.600 -0.125 0.000 0.997 50 E CA 1.374 57.590 56.400 -0.307 0.000 0.801 50 E CB -0.332 29.255 29.700 -0.189 0.000 0.746 50 E HN 0.601 nan 8.360 nan 0.000 0.450 51 W N 1.772 122.893 121.300 -0.299 0.000 2.335 51 W HA -0.154 4.506 4.660 -0.000 0.000 0.311 51 W C 2.363 178.568 176.519 -0.523 0.000 1.213 51 W CA 1.741 58.882 57.345 -0.340 0.000 1.274 51 W CB -0.821 28.462 29.460 -0.294 0.000 1.148 51 W HN 0.022 nan 8.180 nan 0.000 0.498 52 A N -0.219 122.287 122.820 -0.523 0.000 1.883 52 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 52 A C 2.202 179.496 177.584 -0.482 0.000 1.186 52 A CA 2.296 53.998 52.037 -0.559 0.000 0.624 52 A CB -1.463 17.383 19.000 -0.256 0.000 0.822 52 A HN 0.353 nan 8.150 nan 0.000 0.444 53 C N -1.528 117.436 119.300 -0.560 0.000 2.457 53 C HA -0.006 4.454 4.460 -0.000 0.000 0.278 53 C C 2.713 177.309 174.990 -0.657 0.000 1.309 53 C CA 0.743 59.170 59.018 -0.984 0.000 1.735 53 C CB -1.230 25.832 27.740 -1.130 0.000 1.992 53 C HN 0.457 nan 8.230 nan 0.000 0.493 54 V N 1.192 120.915 119.914 -0.319 0.000 2.282 54 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 54 V C 2.626 178.619 176.094 -0.169 0.000 1.057 54 V CA 2.015 64.229 62.300 -0.144 0.000 1.032 54 V CB -0.622 31.189 31.823 -0.020 0.000 0.645 54 V HN 0.530 nan 8.190 nan 0.000 0.447 55 R N -0.097 120.258 120.500 -0.243 0.000 2.073 55 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 55 R C 2.455 178.384 176.300 -0.618 0.000 1.134 55 R CA 1.442 57.361 56.100 -0.302 0.000 0.952 55 R CB -0.673 29.485 30.300 -0.237 0.000 0.850 55 R HN 0.534 nan 8.270 nan 0.000 0.433 56 A N 1.936 124.169 122.820 -0.979 0.000 1.940 56 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 56 A C 2.154 179.603 177.584 -0.224 0.000 1.176 56 A CA 1.895 53.373 52.037 -0.932 0.000 0.631 56 A CB -0.509 18.046 19.000 -0.742 0.000 0.814 56 A HN 0.473 nan 8.150 nan 0.000 0.446 57 M N -2.489 117.066 119.600 -0.075 0.000 2.428 57 M HA 0.521 5.001 4.480 -0.000 0.000 0.239 57 M C 1.735 178.106 176.300 0.119 0.000 1.121 57 M CA 0.796 56.186 55.300 0.150 0.000 1.019 57 M CB -0.046 32.734 32.600 0.301 0.000 1.485 57 M HN 0.160 nan 8.290 nan 0.000 0.484 58 A N 2.712 125.542 122.820 0.016 0.000 1.927 58 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 58 A C -0.318 177.310 177.584 0.074 0.000 1.185 58 A CA 1.591 53.651 52.037 0.038 0.000 0.639 58 A CB -2.087 16.918 19.000 0.008 0.000 0.820 58 A HN 0.565 nan 8.150 nan 0.000 0.451 59 P HA -0.036 nan 4.420 nan 0.000 0.252 59 P C 0.244 177.630 177.300 0.143 0.000 1.265 59 P CA 0.774 63.929 63.100 0.091 0.000 0.775 59 P CB -0.220 31.531 31.700 0.085 0.000 1.128 60 Y N -0.155 120.153 120.300 0.014 0.000 2.467 60 Y HA 0.283 4.833 4.550 0.000 0.000 0.259 60 Y C 0.884 176.789 175.900 0.008 0.000 1.084 60 Y CA -0.249 57.859 58.100 0.014 0.000 1.275 60 Y CB 0.200 38.675 38.460 0.024 0.000 1.208 60 Y HN -0.278 nan 8.280 nan 0.000 0.511 61 L N 2.517 123.750 121.223 0.016 0.000 2.417 61 L HA 0.177 4.517 4.340 -0.000 0.000 0.268 61 L C 0.076 176.885 176.870 -0.102 0.000 1.158 61 L CA -0.153 54.650 54.840 -0.062 0.000 0.819 61 L CB 0.550 42.612 42.059 0.005 0.000 1.112 61 L HN 0.136 nan 8.230 nan 0.000 0.458 62 E N 2.157 122.285 120.200 -0.119 0.000 2.227 62 E HA 0.374 4.724 4.350 -0.000 0.000 0.268 62 E C -2.353 174.206 176.600 -0.069 0.000 0.990 62 E CA -2.140 54.205 56.400 -0.092 0.000 0.856 62 E CB 0.575 30.216 29.700 -0.098 0.000 1.159 62 E HN 0.291 nan 8.360 nan 0.000 0.401 63 P HA -0.010 nan 4.420 nan 0.000 0.262 63 P C 0.661 177.912 177.300 -0.082 0.000 1.182 63 P CA 1.180 64.248 63.100 -0.054 0.000 0.761 63 P CB 0.221 31.898 31.700 -0.038 0.000 0.795 64 G N 1.606 110.343 108.800 -0.105 0.000 2.175 64 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 64 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 64 G C -0.061 174.700 174.900 -0.232 0.000 0.982 64 G CA -0.318 44.666 45.100 -0.193 0.000 0.641 64 G HN 0.557 nan 8.290 nan 0.000 0.527 65 E N -0.057 120.063 120.200 -0.133 0.000 2.212 65 E HA 0.615 4.965 4.350 -0.000 0.000 0.270 65 E C 0.629 177.190 176.600 -0.064 0.000 0.956 65 E CA -0.217 56.126 56.400 -0.095 0.000 0.825 65 E CB 1.829 31.490 29.700 -0.065 0.000 1.167 65 E HN 0.398 nan 8.360 nan 0.000 0.400 66 G N 0.376 109.142 108.800 -0.056 0.000 3.222 66 G HA2 0.618 4.578 3.960 -0.000 0.000 0.263 66 G HA3 0.618 4.578 3.960 -0.000 0.000 0.263 66 G C -1.029 173.839 174.900 -0.053 0.000 1.312 66 G CA -0.507 44.561 45.100 -0.054 0.000 0.934 66 G HN 0.505 nan 8.290 nan 0.000 0.577 67 S N -1.464 114.191 115.700 -0.075 0.000 2.579 67 S HA 0.761 5.231 4.470 -0.000 0.000 0.272 67 S C -1.288 173.235 174.600 -0.128 0.000 1.141 67 S CA -0.754 57.404 58.200 -0.070 0.000 0.843 67 S CB 1.631 64.835 63.200 0.006 0.000 1.122 67 S HN 0.602 nan 8.310 nan 0.000 0.468 68 L N 1.208 122.353 121.223 -0.129 0.000 2.342 68 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 68 L C 0.636 177.482 176.870 -0.040 0.000 1.008 68 L CA -1.015 53.747 54.840 -0.130 0.000 0.818 68 L CB 1.993 43.936 42.059 -0.193 0.000 1.296 68 L HN 1.010 nan 8.230 nan 0.000 0.427 69 G N -0.554 108.262 108.800 0.026 0.000 2.356 69 G HA2 0.371 4.331 3.960 -0.000 0.000 0.300 69 G HA3 0.371 4.331 3.960 -0.000 0.000 0.300 69 G C 0.703 175.635 174.900 0.053 0.000 1.107 69 G CA -0.041 45.126 45.100 0.111 0.000 0.960 69 G HN 0.759 nan 8.290 nan 0.000 0.418 70 T N -1.071 113.468 114.554 -0.024 0.000 3.022 70 T HA 0.565 4.915 4.350 -0.000 0.000 0.250 70 T C 0.735 175.445 174.700 0.017 0.000 1.060 70 T CA 0.559 62.657 62.100 -0.003 0.000 1.013 70 T CB 0.470 69.326 68.868 -0.020 0.000 0.982 70 T HN 1.226 nan 8.240 nan 0.000 0.508 71 A N 0.447 123.284 122.820 0.028 0.000 2.555 71 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 71 A C -1.927 175.767 177.584 0.183 0.000 1.060 71 A CA -0.846 51.234 52.037 0.071 0.000 0.710 71 A CB 1.286 20.307 19.000 0.035 0.000 1.282 71 A HN 0.353 nan 8.150 nan 0.000 0.399 72 I N 1.207 121.872 120.570 0.159 0.000 2.533 72 I HA 0.704 4.874 4.170 -0.000 0.000 0.290 72 I C -1.076 175.094 176.117 0.087 0.000 1.056 72 I CA -0.313 61.086 61.300 0.164 0.000 1.057 72 I CB 1.800 39.856 38.000 0.093 0.000 1.240 72 I HN 0.864 nan 8.210 nan 0.000 0.423 73 C N 8.831 128.181 119.300 0.084 0.000 2.949 73 C HA 0.811 5.271 4.460 -0.000 0.000 0.306 73 C C -1.043 173.978 174.990 0.052 0.000 1.045 73 C CA -0.206 58.847 59.018 0.059 0.000 1.414 73 C CB -0.622 27.152 27.740 0.058 0.000 1.854 73 C HN 0.711 nan 8.230 nan 0.000 0.487 74 V N 3.073 123.009 119.914 0.037 0.000 3.114 74 V HA 0.893 5.013 4.120 -0.000 0.000 0.308 74 V C 0.023 176.141 176.094 0.039 0.000 1.168 74 V CA -0.279 62.040 62.300 0.032 0.000 1.015 74 V CB 1.563 33.389 31.823 0.005 0.000 1.050 74 V HN 0.721 nan 8.190 nan 0.000 0.433 75 T N -0.567 114.018 114.554 0.051 0.000 2.874 75 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 75 T C -0.366 174.408 174.700 0.123 0.000 0.994 75 T CA -0.184 61.962 62.100 0.077 0.000 1.015 75 T CB 0.923 69.833 68.868 0.069 0.000 1.028 75 T HN 1.177 nan 8.240 nan 0.000 0.523 76 H N 0.389 119.470 119.070 0.018 0.000 3.108 76 H HA 0.348 4.904 4.556 0.000 0.000 0.301 76 H C 0.382 175.724 175.328 0.023 0.000 1.139 76 H CA -0.570 55.491 56.048 0.021 0.000 1.552 76 H CB 0.938 30.705 29.762 0.008 0.000 1.663 76 H HN 0.920 nan 8.280 nan 0.000 0.517 77 T N 0.908 115.558 114.554 0.159 0.000 2.985 77 T HA 0.509 4.859 4.350 -0.000 0.000 0.254 77 T C 0.501 175.209 174.700 0.013 0.000 1.021 77 T CA 0.199 62.331 62.100 0.053 0.000 0.957 77 T CB 0.770 69.669 68.868 0.053 0.000 1.047 77 T HN 0.403 nan 8.240 nan 0.000 0.511 78 A N 0.605 123.442 122.820 0.028 0.000 2.515 78 A HA 0.900 5.220 4.320 -0.000 0.000 0.298 78 A C -0.561 177.021 177.584 -0.005 0.000 1.059 78 A CA -0.719 51.316 52.037 -0.002 0.000 0.698 78 A CB 1.329 20.329 19.000 -0.000 0.000 1.289 78 A HN 0.658 nan 8.150 nan 0.000 0.404 79 A N 0.653 123.463 122.820 -0.018 0.000 2.303 79 A HA 0.780 5.100 4.320 -0.000 0.000 0.317 79 A C 0.007 177.638 177.584 0.080 0.000 1.149 79 A CA -0.289 51.757 52.037 0.014 0.000 0.822 79 A CB 0.443 19.441 19.000 -0.004 0.000 1.131 79 A HN 0.899 nan 8.150 nan 0.000 0.493 80 T N 4.539 119.186 114.554 0.154 0.000 2.815 80 T HA 0.553 4.903 4.350 -0.000 0.000 0.289 80 T C -2.760 172.002 174.700 0.102 0.000 1.000 80 T CA -0.882 61.288 62.100 0.118 0.000 0.958 80 T CB 1.424 70.371 68.868 0.132 0.000 0.944 80 T HN 0.572 nan 8.240 nan 0.000 0.442 81 P HA 0.352 nan 4.420 nan 0.000 0.276 81 P C -2.822 174.469 177.300 -0.014 0.000 1.244 81 P CA -1.951 61.169 63.100 0.034 0.000 0.801 81 P CB -0.312 31.398 31.700 0.018 0.000 1.006 82 P HA 0.083 nan 4.420 nan 0.000 0.267 82 P C 1.059 178.301 177.300 -0.097 0.000 1.200 82 P CA 1.310 64.357 63.100 -0.088 0.000 0.772 82 P CB -0.132 31.523 31.700 -0.075 0.000 0.855 83 G N 1.078 109.791 108.800 -0.146 0.000 2.284 83 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 83 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 83 G C -0.082 174.739 174.900 -0.132 0.000 1.009 83 G CA -0.438 44.585 45.100 -0.128 0.000 0.625 83 G HN 0.450 nan 8.290 nan 0.000 0.501 84 L N 1.895 123.041 121.223 -0.128 0.000 2.418 84 L HA 0.519 4.859 4.340 -0.000 0.000 0.265 84 L C 0.525 177.301 176.870 -0.157 0.000 1.143 84 L CA -0.313 54.461 54.840 -0.111 0.000 0.809 84 L CB 1.190 43.204 42.059 -0.074 0.000 1.124 84 L HN 0.112 nan 8.230 nan 0.000 0.456 85 T N 1.861 116.341 114.554 -0.123 0.000 2.743 85 T HA 0.316 4.666 4.350 -0.000 0.000 0.293 85 T C -0.077 174.572 174.700 -0.084 0.000 0.945 85 T CA -0.407 61.612 62.100 -0.136 0.000 1.030 85 T CB 1.131 69.929 68.868 -0.117 0.000 0.912 85 T HN 0.183 nan 8.240 nan 0.000 0.483 86 V N 4.462 124.320 119.914 -0.092 0.000 2.383 86 V HA 0.359 4.479 4.120 -0.000 0.000 0.275 86 V C 0.538 176.630 176.094 -0.003 0.000 1.036 86 V CA -0.538 61.746 62.300 -0.027 0.000 0.889 86 V CB 1.432 33.218 31.823 -0.062 0.000 0.985 86 V HN 0.912 nan 8.190 nan 0.000 0.459 87 T N 4.856 119.423 114.554 0.022 0.000 2.770 87 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 87 T C -0.243 174.484 174.700 0.044 0.000 0.988 87 T CA -0.271 61.825 62.100 -0.005 0.000 0.957 87 T CB 1.435 70.280 68.868 -0.038 0.000 0.930 87 T HN 0.341 nan 8.240 nan 0.000 0.443 88 V N 4.243 124.189 119.914 0.054 0.000 2.439 88 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 88 V C 0.473 176.604 176.094 0.062 0.000 1.039 88 V CA -0.527 61.817 62.300 0.073 0.000 0.913 88 V CB 1.602 33.475 31.823 0.082 0.000 0.983 88 V HN 0.923 nan 8.190 nan 0.000 0.460 89 T N 4.658 119.251 114.554 0.065 0.000 2.758 89 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 89 T C -0.015 174.753 174.700 0.113 0.000 0.981 89 T CA -0.254 61.892 62.100 0.075 0.000 0.965 89 T CB 1.325 70.228 68.868 0.058 0.000 0.927 89 T HN 0.873 nan 8.240 nan 0.000 0.448 90 A N 3.248 126.167 122.820 0.164 0.000 2.303 90 A HA 0.652 4.972 4.320 -0.000 0.000 0.320 90 A C -0.155 177.634 177.584 0.343 0.000 1.192 90 A CA -0.752 51.416 52.037 0.217 0.000 0.821 90 A CB 0.707 19.739 19.000 0.053 0.000 1.188 90 A HN 0.819 nan 8.150 nan 0.000 0.492 91 E N 2.906 123.314 120.200 0.347 0.000 2.145 91 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 91 E C -1.236 175.513 176.600 0.248 0.000 0.906 91 E CA -0.800 55.759 56.400 0.266 0.000 0.761 91 E CB 1.065 30.853 29.700 0.148 0.000 1.116 91 E HN 0.618 nan 8.360 nan 0.000 0.408 92 L N 5.518 126.798 121.223 0.094 0.000 2.562 92 L HA 0.100 4.440 4.340 -0.000 0.000 0.271 92 L C 0.828 177.545 176.870 -0.255 0.000 1.167 92 L CA 0.825 55.454 54.840 -0.351 0.000 0.917 92 L CB 0.259 42.054 42.059 -0.442 0.000 1.187 92 L HN 0.685 nan 8.230 nan 0.000 0.482 93 R N 2.041 122.356 120.500 -0.309 0.000 2.123 93 R HA 0.231 4.571 4.340 -0.000 0.000 0.209 93 R C -0.104 176.066 176.300 -0.216 0.000 1.078 93 R CA 0.855 56.843 56.100 -0.186 0.000 1.028 93 R CB 0.190 30.417 30.300 -0.122 0.000 0.939 93 R HN 0.809 nan 8.270 nan 0.000 0.463 94 S N -0.882 114.629 115.700 -0.315 0.000 2.552 94 S HA 0.521 4.991 4.470 -0.000 0.000 0.272 94 S C -0.988 173.403 174.600 -0.347 0.000 1.150 94 S CA -0.989 57.052 58.200 -0.265 0.000 0.849 94 S CB 2.472 65.567 63.200 -0.174 0.000 1.113 94 S HN -0.132 nan 8.310 nan 0.000 0.458 95 V N 1.495 121.242 119.914 -0.278 0.000 2.668 95 V HA 0.672 4.792 4.120 -0.000 0.000 0.304 95 V C -1.260 174.744 176.094 -0.150 0.000 1.071 95 V CA -0.430 61.694 62.300 -0.294 0.000 0.894 95 V CB 1.693 33.268 31.823 -0.413 0.000 1.008 95 V HN 1.011 nan 8.190 nan 0.000 0.425 96 E N 3.258 123.405 120.200 -0.089 0.000 2.367 96 E HA 0.496 4.846 4.350 -0.000 0.000 0.292 96 E C 0.468 177.084 176.600 0.027 0.000 0.900 96 E CA -0.007 56.380 56.400 -0.021 0.000 0.807 96 E CB 2.019 31.698 29.700 -0.036 0.000 1.337 96 E HN 0.994 nan 8.360 nan 0.000 0.394 97 G N 4.428 113.276 108.800 0.080 0.000 2.634 97 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.318 97 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.318 97 G C 0.728 175.709 174.900 0.134 0.000 1.207 97 G CA 0.909 46.063 45.100 0.090 0.000 0.987 97 G HN 0.643 nan 8.290 nan 0.000 0.547 98 R N 0.587 121.136 120.500 0.081 0.000 2.334 98 R HA 0.451 4.791 4.340 -0.000 0.000 0.216 98 R C 1.139 177.475 176.300 0.061 0.000 0.905 98 R CA 0.416 56.569 56.100 0.089 0.000 1.064 98 R CB 0.278 30.611 30.300 0.055 0.000 1.046 98 R HN 0.425 nan 8.270 nan 0.000 0.508 99 R N 1.217 121.731 120.500 0.024 0.000 2.514 99 R HA 0.465 4.805 4.340 -0.000 0.000 0.301 99 R C -1.549 174.696 176.300 -0.091 0.000 0.962 99 R CA -0.471 55.614 56.100 -0.025 0.000 0.882 99 R CB 0.980 31.259 30.300 -0.034 0.000 1.143 99 R HN 0.072 nan 8.270 nan 0.000 0.452 100 L N 2.769 123.921 121.223 -0.118 0.000 2.464 100 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 100 L C -0.876 175.820 176.870 -0.289 0.000 0.965 100 L CA -0.429 54.248 54.840 -0.272 0.000 0.833 100 L CB 2.303 44.183 42.059 -0.298 0.000 1.296 100 L HN 0.840 nan 8.230 nan 0.000 0.405 101 S N -0.025 115.405 115.700 -0.450 0.000 2.536 101 S HA 0.876 5.346 4.470 -0.000 0.000 0.298 101 S C -1.702 172.608 174.600 -0.482 0.000 1.083 101 S CA -0.675 57.350 58.200 -0.292 0.000 0.995 101 S CB 1.267 64.382 63.200 -0.141 0.000 1.058 101 S HN 0.430 nan 8.310 nan 0.000 0.488 102 W N 0.818 122.103 121.300 -0.025 0.000 2.915 102 W HA 0.573 5.233 4.660 -0.000 0.000 0.337 102 W C 0.066 176.608 176.519 0.037 0.000 1.102 102 W CA -0.900 56.453 57.345 0.014 0.000 1.224 102 W CB 1.285 30.776 29.460 0.053 0.000 1.416 102 W HN 0.403 nan 8.180 nan 0.000 0.503 103 R N 2.171 122.818 120.500 0.245 0.000 2.340 103 R HA 0.488 4.828 4.340 -0.000 0.000 0.300 103 R C -0.436 175.988 176.300 0.208 0.000 1.069 103 R CA -0.503 55.705 56.100 0.181 0.000 0.984 103 R CB 0.816 31.186 30.300 0.117 0.000 1.003 103 R HN 0.525 nan 8.270 nan 0.000 0.459 104 V N -0.612 119.397 119.914 0.158 0.000 2.769 104 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 104 V C -0.174 175.972 176.094 0.086 0.000 1.061 104 V CA -0.820 61.550 62.300 0.117 0.000 0.931 104 V CB 2.072 33.941 31.823 0.076 0.000 1.010 104 V HN 0.853 nan 8.190 nan 0.000 0.433 105 S N 1.997 117.745 115.700 0.079 0.000 2.588 105 S HA 0.987 5.457 4.470 -0.000 0.000 0.275 105 S C -0.536 174.111 174.600 0.079 0.000 1.130 105 S CA -0.264 57.982 58.200 0.075 0.000 0.855 105 S CB 1.802 65.052 63.200 0.084 0.000 1.116 105 S HN 2.332 nan 8.310 nan 0.000 0.472 106 A N 1.435 124.308 122.820 0.088 0.000 2.435 106 A HA 0.840 5.160 4.320 -0.000 0.000 0.304 106 A C -1.249 176.421 177.584 0.143 0.000 1.064 106 A CA -0.529 51.573 52.037 0.108 0.000 0.727 106 A CB 1.430 20.488 19.000 0.097 0.000 1.284 106 A HN 0.983 nan 8.150 nan 0.000 0.415 107 H N 1.151 120.246 119.070 0.042 0.000 2.894 107 H HA 0.363 4.919 4.556 -0.000 0.000 0.367 107 H C -1.290 174.048 175.328 0.017 0.000 1.144 107 H CA -0.215 55.852 56.048 0.033 0.000 1.180 107 H CB 2.299 32.070 29.762 0.016 0.000 1.758 107 H HN 0.765 nan 8.280 nan 0.000 0.541 108 D N 1.846 122.297 120.400 0.085 0.000 2.424 108 D HA 0.194 4.834 4.640 -0.000 0.000 0.220 108 D C 1.409 177.796 176.300 0.145 0.000 1.150 108 D CA 0.407 54.459 54.000 0.087 0.000 0.831 108 D CB 0.308 41.112 40.800 0.006 0.000 0.981 108 D HN 0.903 nan 8.370 nan 0.000 0.500 109 G N -0.685 108.369 108.800 0.423 0.000 2.299 109 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.237 109 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.237 109 G C 0.938 176.005 174.900 0.280 0.000 1.027 109 G CA 0.366 45.619 45.100 0.254 0.000 0.619 109 G HN 0.352 nan 8.290 nan 0.000 0.513 110 V N 0.171 120.175 119.914 0.150 0.000 2.806 110 V HA 0.303 4.423 4.120 -0.000 0.000 0.239 110 V C 0.639 176.697 176.094 -0.059 0.000 1.113 110 V CA 1.513 63.849 62.300 0.061 0.000 1.137 110 V CB 0.334 32.162 31.823 0.008 0.000 0.865 110 V HN 0.383 nan 8.190 nan 0.000 0.482 111 D N 0.179 120.406 120.400 -0.289 0.000 2.575 111 D HA 0.297 4.937 4.640 -0.000 0.000 0.236 111 D C -0.666 175.151 176.300 -0.804 0.000 1.075 111 D CA -0.378 53.392 54.000 -0.385 0.000 0.860 111 D CB 2.480 43.184 40.800 -0.160 0.000 1.475 111 D HN 0.243 nan 8.370 nan 0.000 0.474 112 E N 1.478 121.351 120.200 -0.546 0.000 2.324 112 E HA 0.080 4.430 4.350 -0.000 0.000 0.271 112 E C 1.052 177.593 176.600 -0.099 0.000 1.028 112 E CA -0.127 56.117 56.400 -0.259 0.000 0.890 112 E CB 0.498 30.198 29.700 0.000 0.000 1.004 112 E HN 0.485 nan 8.360 nan 0.000 0.431 113 I N 1.403 121.964 120.570 -0.014 0.000 3.860 113 I HA 0.453 4.623 4.170 -0.000 0.000 0.319 113 I C 0.645 176.863 176.117 0.168 0.000 1.279 113 I CA -0.048 61.317 61.300 0.108 0.000 1.220 113 I CB 0.513 38.630 38.000 0.195 0.000 1.027 113 I HN 0.461 nan 8.210 nan 0.000 0.428 114 G N 0.786 109.642 108.800 0.093 0.000 2.361 114 G HA2 0.448 4.408 3.960 -0.000 0.000 0.299 114 G HA3 0.448 4.408 3.960 -0.000 0.000 0.299 114 G C -1.250 173.683 174.900 0.054 0.000 1.544 114 G CA 0.021 45.167 45.100 0.076 0.000 0.860 114 G HN 0.493 nan 8.290 nan 0.000 0.610 115 S N -1.014 114.716 115.700 0.050 0.000 2.587 115 S HA 1.025 5.495 4.470 -0.000 0.000 0.269 115 S C 0.104 174.736 174.600 0.052 0.000 1.154 115 S CA 0.373 58.605 58.200 0.053 0.000 0.824 115 S CB 1.614 64.850 63.200 0.061 0.000 1.118 115 S HN 2.796 nan 8.310 nan 0.000 0.462 116 G N 0.586 109.423 108.800 0.062 0.000 2.513 116 G HA2 0.537 4.497 3.960 -0.000 0.000 0.182 116 G HA3 0.537 4.497 3.960 -0.000 0.000 0.182 116 G C -0.629 174.326 174.900 0.092 0.000 1.190 116 G CA 0.364 45.504 45.100 0.067 0.000 0.987 116 G HN 1.962 nan 8.290 nan 0.000 0.479 117 T N -2.803 111.814 114.554 0.105 0.000 2.901 117 T HA 0.738 5.088 4.350 -0.000 0.000 0.293 117 T C -1.100 173.728 174.700 0.213 0.000 1.084 117 T CA -0.405 61.783 62.100 0.148 0.000 1.008 117 T CB 2.427 71.358 68.868 0.106 0.000 1.170 117 T HN 1.491 nan 8.240 nan 0.000 0.509 118 H N -0.509 118.644 119.070 0.139 0.000 2.954 118 H HA 0.669 5.225 4.556 -0.000 0.000 0.361 118 H C -1.540 173.919 175.328 0.219 0.000 1.122 118 H CA -0.446 55.682 56.048 0.134 0.000 1.217 118 H CB 2.028 31.839 29.762 0.081 0.000 1.776 118 H HN 0.773 nan 8.280 nan 0.000 0.533 119 E N 2.772 122.787 120.200 -0.308 0.000 2.238 119 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 119 E C -0.647 175.712 176.600 -0.402 0.000 0.887 119 E CA -0.830 55.431 56.400 -0.231 0.000 0.769 119 E CB 1.835 31.478 29.700 -0.096 0.000 1.187 119 E HN 0.475 nan 8.360 nan 0.000 0.416 120 R N 0.955 121.353 120.500 -0.170 0.000 2.837 120 R HA 0.860 5.200 4.340 -0.000 0.000 0.271 120 R C -1.339 174.945 176.300 -0.028 0.000 0.993 120 R CA -1.251 54.790 56.100 -0.099 0.000 0.931 120 R CB 2.160 32.473 30.300 0.022 0.000 1.206 120 R HN 0.479 nan 8.270 nan 0.000 0.474 121 A N 1.587 124.393 122.820 -0.023 0.000 2.356 121 A HA 0.496 4.816 4.320 -0.000 0.000 0.310 121 A C -0.466 177.119 177.584 0.001 0.000 1.075 121 A CA -0.662 51.370 52.037 -0.007 0.000 0.746 121 A CB 1.418 20.407 19.000 -0.019 0.000 1.221 121 A HN 0.388 nan 8.150 nan 0.000 0.443 122 V N 3.514 123.454 119.914 0.043 0.000 2.637 122 V HA 0.311 4.431 4.120 -0.000 0.000 0.296 122 V C 0.319 176.420 176.094 0.012 0.000 1.046 122 V CA 0.551 62.879 62.300 0.047 0.000 1.066 122 V CB 0.338 32.221 31.823 0.099 0.000 0.968 122 V HN 0.741 nan 8.190 nan 0.000 0.483 123 I N 0.990 121.551 120.570 -0.014 0.000 2.934 123 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 123 I C -0.461 175.688 176.117 0.053 0.000 1.110 123 I CA -1.150 60.153 61.300 0.006 0.000 1.019 123 I CB 2.011 39.952 38.000 -0.099 0.000 1.227 123 I HN 0.569 nan 8.210 nan 0.000 0.434 124 H N 3.576 122.661 119.070 0.025 0.000 2.864 124 H HA 0.355 4.911 4.556 -0.000 0.000 0.281 124 H C 0.437 175.814 175.328 0.082 0.000 1.093 124 H CA -0.050 56.022 56.048 0.041 0.000 1.453 124 H CB 0.990 30.778 29.762 0.044 0.000 1.462 124 H HN 0.691 nan 8.280 nan 0.000 0.480 125 L N 3.235 124.436 121.223 -0.036 0.000 2.012 125 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 125 L C 2.557 179.539 176.870 0.187 0.000 1.073 125 L CA 1.380 56.266 54.840 0.077 0.000 0.748 125 L CB -0.231 41.823 42.059 -0.008 0.000 0.891 125 L HN 0.711 nan 8.230 nan 0.000 0.431 126 E N 0.542 120.825 120.200 0.139 0.000 2.051 126 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 126 E C 2.135 178.901 176.600 0.275 0.000 0.991 126 E CA 1.488 58.014 56.400 0.210 0.000 0.799 126 E CB 0.026 29.847 29.700 0.202 0.000 0.748 126 E HN 0.356 nan 8.360 nan 0.000 0.449 127 K N -0.326 120.354 120.400 0.468 0.000 2.032 127 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 127 K C 2.240 178.949 176.600 0.181 0.000 1.048 127 K CA 1.559 57.960 56.287 0.190 0.000 0.927 127 K CB -0.482 32.044 32.500 0.043 0.000 0.712 127 K HN 0.057 nan 8.250 nan 0.000 0.441 128 F N 2.413 122.425 119.950 0.102 0.000 2.095 128 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 128 F C 1.861 177.685 175.800 0.041 0.000 1.104 128 F CA 1.739 59.774 58.000 0.058 0.000 1.232 128 F CB -0.481 38.551 39.000 0.053 0.000 0.987 128 F HN 0.158 nan 8.300 nan 0.000 0.475 129 N N 0.854 119.566 118.700 0.020 0.000 2.094 129 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 129 N C 2.037 177.468 175.510 -0.131 0.000 1.023 129 N CA 1.629 54.624 53.050 -0.091 0.000 0.857 129 N CB -0.908 37.599 38.487 0.034 0.000 1.013 129 N HN 0.453 nan 8.380 nan 0.000 0.426 130 A N 1.858 124.642 122.820 -0.060 0.000 1.883 130 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 130 A C 2.174 179.699 177.584 -0.098 0.000 1.186 130 A CA 1.308 53.311 52.037 -0.056 0.000 0.624 130 A CB -0.303 18.687 19.000 -0.017 0.000 0.822 130 A HN 0.102 nan 8.150 nan 0.000 0.444 131 K N -0.256 120.067 120.400 -0.128 0.000 2.063 131 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 131 K C 2.010 178.487 176.600 -0.206 0.000 1.048 131 K CA 1.458 57.658 56.287 -0.145 0.000 0.928 131 K CB -0.889 31.531 32.500 -0.134 0.000 0.713 131 K HN 0.367 nan 8.250 nan 0.000 0.442 132 V N 1.395 121.103 119.914 -0.343 0.000 2.343 132 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 132 V C 2.427 178.422 176.094 -0.166 0.000 1.051 132 V CA 1.536 63.652 62.300 -0.307 0.000 1.036 132 V CB -0.442 31.126 31.823 -0.425 0.000 0.654 132 V HN 0.305 nan 8.190 nan 0.000 0.451 133 R N -0.221 120.198 120.500 -0.135 0.000 2.096 133 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 133 R C 2.313 178.573 176.300 -0.066 0.000 1.127 133 R CA 1.421 57.472 56.100 -0.082 0.000 0.968 133 R CB -0.334 29.930 30.300 -0.061 0.000 0.861 133 R HN 0.606 nan 8.270 nan 0.000 0.440 134 Q N 0.248 120.005 119.800 -0.071 0.000 2.364 134 Q HA -0.131 4.209 4.340 -0.000 0.000 0.209 134 Q C 1.241 177.212 176.000 -0.049 0.000 0.977 134 Q CA 1.203 56.974 55.803 -0.053 0.000 0.885 134 Q CB 0.157 28.864 28.738 -0.051 0.000 0.941 134 Q HN 0.283 nan 8.270 nan 0.000 0.464 135 K N -0.619 119.745 120.400 -0.060 0.000 2.355 135 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 135 K C -0.008 176.568 176.600 -0.041 0.000 1.039 135 K CA 0.089 56.347 56.287 -0.048 0.000 1.075 135 K CB 0.979 33.446 32.500 -0.056 0.000 0.870 135 K HN -0.044 nan 8.250 nan 0.000 0.540 136 T N 3.508 118.035 114.554 -0.045 0.000 2.814 136 T HA 0.191 4.541 4.350 -0.000 0.000 0.297 136 T C -1.907 172.777 174.700 -0.026 0.000 0.956 136 T CA -1.120 60.959 62.100 -0.036 0.000 1.123 136 T CB 0.959 69.803 68.868 -0.040 0.000 0.902 136 T HN 0.032 nan 8.240 nan 0.000 0.528 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 137 P CB 0.000 31.692 31.700 -0.013 0.000 0.726