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 2ap6_1_B DATA FIRST_RESID 2 DATA SEQUENCE FYEIRTYRLK NGAIPAYLKV VEDEGIEIQK SHLGELVGYF FSEIGPINEI DATA SEQUENCE VHIWAFSSLD DRAERRARLX ADPRWLSFLP KIRDLIEVAE NKIXKPARFS DATA SEQUENCE PL 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.705 175.800 -0.158 0.000 0.967 2 F CA 0.000 58.011 58.000 0.018 0.000 1.383 2 F CB 0.000 39.058 39.000 0.097 0.000 1.145 3 Y N 1.361 121.826 120.300 0.276 0.000 2.331 3 Y HA 0.422 4.971 4.550 -0.002 0.000 0.334 3 Y C -0.246 175.791 175.900 0.229 0.000 0.960 3 Y CA -0.985 57.234 58.100 0.198 0.000 1.130 3 Y CB 1.968 40.480 38.460 0.086 0.000 1.164 3 Y HN 0.497 nan 8.280 nan 0.000 0.458 4 E N 4.619 125.040 120.200 0.368 0.000 2.156 4 E HA 0.533 4.881 4.350 -0.003 0.000 0.279 4 E C -1.350 175.381 176.600 0.218 0.000 0.965 4 E CA -0.417 56.165 56.400 0.303 0.000 0.789 4 E CB 0.761 30.688 29.700 0.379 0.000 1.098 4 E HN 0.648 nan 8.360 nan 0.000 0.397 5 I N 5.191 125.837 120.570 0.127 0.000 2.355 5 I HA 0.370 4.539 4.170 -0.003 0.000 0.288 5 I C -0.076 176.017 176.117 -0.039 0.000 0.999 5 I CA -0.728 60.595 61.300 0.038 0.000 1.163 5 I CB 1.393 39.424 38.000 0.051 0.000 1.316 5 I HN 0.408 nan 8.210 nan 0.000 0.454 6 R N 4.214 124.589 120.500 -0.209 0.000 2.338 6 R HA 0.592 4.930 4.340 -0.003 0.000 0.317 6 R C -0.851 175.243 176.300 -0.342 0.000 0.968 6 R CA -0.575 55.350 56.100 -0.290 0.000 0.849 6 R CB 1.997 31.984 30.300 -0.522 0.000 1.128 6 R HN 0.451 nan 8.270 nan 0.000 0.448 7 T N 3.563 118.019 114.554 -0.163 0.000 2.809 7 T HA 0.424 4.772 4.350 -0.003 0.000 0.284 7 T C -1.165 173.592 174.700 0.095 0.000 0.992 7 T CA -0.578 61.468 62.100 -0.089 0.000 0.957 7 T CB 0.469 69.344 68.868 0.012 0.000 0.942 7 T HN 0.255 nan 8.240 nan 0.000 0.439 8 Y N 1.203 121.554 120.300 0.086 0.000 2.468 8 Y HA 0.634 5.183 4.550 -0.003 0.000 0.342 8 Y C 0.431 176.339 175.900 0.013 0.000 1.021 8 Y CA -1.955 56.176 58.100 0.051 0.000 1.079 8 Y CB 1.257 39.742 38.460 0.041 0.000 1.226 8 Y HN 0.419 nan 8.280 nan 0.000 0.460 9 R N 3.166 123.774 120.500 0.180 0.000 2.310 9 R HA 0.614 4.952 4.340 -0.003 0.000 0.324 9 R C -1.409 174.926 176.300 0.059 0.000 0.955 9 R CA -0.340 55.816 56.100 0.093 0.000 0.830 9 R CB 0.537 30.880 30.300 0.070 0.000 1.154 9 R HN 0.793 nan 8.270 nan 0.000 0.458 10 L N 2.399 123.639 121.223 0.030 0.000 2.448 10 L HA 0.406 4.745 4.340 -0.003 0.000 0.258 10 L C 0.632 177.512 176.870 0.017 0.000 1.104 10 L CA -0.981 53.862 54.840 0.005 0.000 0.800 10 L CB 0.564 42.603 42.059 -0.035 0.000 1.241 10 L HN 0.429 nan 8.230 nan 0.000 0.472 11 K N 1.950 122.359 120.400 0.017 0.000 2.436 11 K HA -0.067 4.252 4.320 -0.003 0.000 0.275 11 K C -0.285 176.329 176.600 0.023 0.000 0.999 11 K CA -0.014 56.284 56.287 0.018 0.000 0.980 11 K CB 0.383 32.893 32.500 0.016 0.000 0.919 11 K HN 0.561 nan 8.250 nan 0.000 0.484 12 N N 2.066 120.779 118.700 0.023 0.000 2.374 12 N HA -0.037 4.702 4.740 -0.003 0.000 0.269 12 N C 0.631 176.158 175.510 0.028 0.000 1.310 12 N CA 1.776 54.842 53.050 0.026 0.000 0.877 12 N CB -0.082 38.419 38.487 0.023 0.000 1.096 12 N HN 0.744 nan 8.380 nan 0.000 0.484 13 G N 1.873 110.693 108.800 0.034 0.000 2.157 13 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.239 13 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.239 13 G C 0.702 175.624 174.900 0.036 0.000 0.982 13 G CA 0.353 45.474 45.100 0.034 0.000 0.650 13 G HN 0.933 nan 8.290 nan 0.000 0.527 14 A N -0.162 122.683 122.820 0.042 0.000 2.218 14 A HA 0.588 4.907 4.320 -0.003 0.000 0.209 14 A C 2.173 179.810 177.584 0.088 0.000 1.168 14 A CA 1.060 53.133 52.037 0.060 0.000 0.804 14 A CB -0.205 18.832 19.000 0.063 0.000 0.834 14 A HN 0.594 nan 8.150 nan 0.000 0.482 15 I N 0.439 121.046 120.570 0.061 0.000 2.151 15 I HA -0.213 3.956 4.170 -0.003 0.000 0.243 15 I C -0.530 175.616 176.117 0.048 0.000 1.080 15 I CA 1.664 63.000 61.300 0.060 0.000 1.339 15 I CB -1.118 36.906 38.000 0.040 0.000 1.039 15 I HN 0.206 nan 8.210 nan 0.000 0.409 16 P HA -0.185 nan 4.420 nan 0.000 0.215 16 P C 1.505 178.812 177.300 0.011 0.000 1.157 16 P CA 1.961 65.043 63.100 -0.031 0.000 0.868 16 P CB -0.035 31.653 31.700 -0.021 0.000 0.788 17 A N -1.456 121.391 122.820 0.045 0.000 1.902 17 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 17 A C 2.320 179.949 177.584 0.075 0.000 1.181 17 A CA 1.604 53.669 52.037 0.047 0.000 0.623 17 A CB -1.941 17.086 19.000 0.046 0.000 0.818 17 A HN 0.176 nan 8.150 nan 0.000 0.443 18 Y N 0.603 120.907 120.300 0.006 0.000 2.097 18 Y HA -0.203 4.345 4.550 -0.003 0.000 0.282 18 Y C 1.983 177.907 175.900 0.041 0.000 1.152 18 Y CA 2.092 60.217 58.100 0.041 0.000 1.136 18 Y CB -0.395 38.111 38.460 0.076 0.000 0.975 18 Y HN 0.204 nan 8.280 nan 0.000 0.498 19 L N 0.425 121.762 121.223 0.191 0.000 2.131 19 L HA -0.229 4.110 4.340 -0.003 0.000 0.210 19 L C 2.662 179.483 176.870 -0.083 0.000 1.092 19 L CA 1.723 56.575 54.840 0.020 0.000 0.759 19 L CB -0.582 41.450 42.059 -0.046 0.000 0.903 19 L HN 0.225 nan 8.230 nan 0.000 0.435 20 K N 0.035 120.404 120.400 -0.052 0.000 2.025 20 K HA -0.169 4.150 4.320 -0.003 0.000 0.207 20 K C 2.107 178.680 176.600 -0.046 0.000 1.049 20 K CA 1.434 57.691 56.287 -0.050 0.000 0.933 20 K CB -0.097 32.385 32.500 -0.029 0.000 0.714 20 K HN 0.127 nan 8.250 nan 0.000 0.438 21 V N 0.836 120.731 119.914 -0.031 0.000 2.515 21 V HA -0.153 3.966 4.120 -0.003 0.000 0.250 21 V C 2.066 178.207 176.094 0.078 0.000 1.058 21 V CA 1.274 63.596 62.300 0.037 0.000 1.064 21 V CB 0.162 32.014 31.823 0.049 0.000 0.675 21 V HN 0.173 nan 8.190 nan 0.000 0.461 22 V N 0.290 120.173 119.914 -0.053 0.000 2.307 22 V HA -0.247 3.872 4.120 -0.003 0.000 0.245 22 V C 2.435 178.414 176.094 -0.192 0.000 1.045 22 V CA 2.462 64.684 62.300 -0.130 0.000 1.024 22 V CB -0.582 31.065 31.823 -0.295 0.000 0.651 22 V HN 0.767 nan 8.190 nan 0.000 0.449 23 E N 0.048 120.149 120.200 -0.165 0.000 2.051 23 E HA -0.265 4.083 4.350 -0.003 0.000 0.192 23 E C 1.758 178.294 176.600 -0.105 0.000 0.991 23 E CA 1.723 58.038 56.400 -0.141 0.000 0.799 23 E CB -0.099 29.532 29.700 -0.116 0.000 0.748 23 E HN 0.588 nan 8.360 nan 0.000 0.449 24 D N -0.035 120.318 120.400 -0.078 0.000 2.194 24 D HA -0.082 4.557 4.640 -0.003 0.000 0.204 24 D C 1.048 177.310 176.300 -0.063 0.000 0.964 24 D CA 1.101 55.069 54.000 -0.053 0.000 0.846 24 D CB 0.162 40.949 40.800 -0.023 0.000 0.962 24 D HN 0.411 nan 8.370 nan 0.000 0.490 25 E N -1.355 118.781 120.200 -0.107 0.000 2.639 25 E HA 0.228 4.576 4.350 -0.003 0.000 0.225 25 E C 1.456 177.741 176.600 -0.525 0.000 0.921 25 E CA 0.135 56.437 56.400 -0.162 0.000 1.184 25 E CB 1.330 31.056 29.700 0.043 0.000 1.160 25 E HN 0.135 nan 8.360 nan 0.000 0.547 26 G N 1.040 109.353 108.800 -0.812 0.000 2.834 26 G HA2 -0.023 3.936 3.960 -0.003 0.000 0.198 26 G HA3 -0.023 3.936 3.960 -0.003 0.000 0.198 26 G C 1.377 176.131 174.900 -0.243 0.000 1.070 26 G CA -0.162 44.297 45.100 -1.069 0.000 0.771 26 G HN 0.058 nan 8.290 nan 0.000 0.601 27 I N 1.509 121.984 120.570 -0.158 0.000 2.194 27 I HA -0.118 4.050 4.170 -0.003 0.000 0.246 27 I C 2.430 178.570 176.117 0.038 0.000 1.093 27 I CA 1.457 62.763 61.300 0.010 0.000 1.355 27 I CB 0.089 38.053 38.000 -0.061 0.000 1.046 27 I HN 0.043 nan 8.210 nan 0.000 0.413 28 E N 0.296 120.483 120.200 -0.021 0.000 2.072 28 E HA -0.168 4.180 4.350 -0.003 0.000 0.191 28 E C 2.380 178.981 176.600 0.002 0.000 0.985 28 E CA 1.526 57.923 56.400 -0.006 0.000 0.801 28 E CB -0.441 29.244 29.700 -0.026 0.000 0.750 28 E HN 0.552 nan 8.360 nan 0.000 0.452 29 I N 1.073 121.648 120.570 0.007 0.000 2.163 29 I HA -0.318 3.850 4.170 -0.003 0.000 0.243 29 I C 2.828 178.961 176.117 0.027 0.000 1.085 29 I CA 1.341 62.674 61.300 0.055 0.000 1.347 29 I CB -0.261 37.832 38.000 0.156 0.000 1.044 29 I HN 0.141 nan 8.210 nan 0.000 0.408 30 Q N 1.366 121.120 119.800 -0.077 0.000 2.084 30 Q HA -0.236 4.103 4.340 -0.003 0.000 0.202 30 Q C 2.133 178.074 176.000 -0.098 0.000 0.978 30 Q CA 1.641 57.278 55.803 -0.277 0.000 0.844 30 Q CB 0.089 28.696 28.738 -0.219 0.000 0.898 30 Q HN 0.409 nan 8.270 nan 0.000 0.426 31 K N 0.098 120.567 120.400 0.115 0.000 2.148 31 K HA -0.085 4.234 4.320 -0.003 0.000 0.204 31 K C 2.222 178.861 176.600 0.065 0.000 1.050 31 K CA 1.331 57.749 56.287 0.219 0.000 0.942 31 K CB -0.019 32.602 32.500 0.203 0.000 0.724 31 K HN 0.278 nan 8.250 nan 0.000 0.446 32 S N 0.214 115.893 115.700 -0.035 0.000 2.474 32 S HA -0.119 4.349 4.470 -0.003 0.000 0.235 32 S C 1.615 176.070 174.600 -0.241 0.000 0.997 32 S CA 0.726 58.839 58.200 -0.146 0.000 0.949 32 S CB -0.287 62.782 63.200 -0.220 0.000 0.766 32 S HN 0.308 nan 8.310 nan 0.000 0.517 33 H N 0.892 119.904 119.070 -0.097 0.000 2.393 33 H HA 0.348 4.902 4.556 -0.002 0.000 0.307 33 H C 2.040 177.317 175.328 -0.084 0.000 1.038 33 H CA 1.041 57.016 56.048 -0.121 0.000 1.351 33 H CB -0.191 29.433 29.762 -0.230 0.000 1.464 33 H HN 0.334 nan 8.280 nan 0.000 0.575 34 L N -0.107 121.117 121.223 0.000 0.000 2.291 34 L HA 0.029 4.367 4.340 -0.003 0.000 0.214 34 L C 1.786 178.707 176.870 0.086 0.000 1.120 34 L CA 0.901 55.750 54.840 0.015 0.000 0.799 34 L CB -0.222 41.600 42.059 -0.396 0.000 0.925 34 L HN 0.491 nan 8.230 nan 0.000 0.446 35 G N 0.443 109.306 108.800 0.104 0.000 3.597 35 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.256 35 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.256 35 G C -0.078 174.872 174.900 0.083 0.000 1.792 35 G CA -0.313 44.825 45.100 0.064 0.000 1.219 35 G HN 0.364 nan 8.290 nan 0.000 0.577 36 E N 0.902 121.111 120.200 0.014 0.000 2.114 36 E HA 0.562 4.911 4.350 -0.003 0.000 0.266 36 E C -0.722 175.798 176.600 -0.132 0.000 0.896 36 E CA -0.721 55.651 56.400 -0.046 0.000 0.750 36 E CB 2.336 31.971 29.700 -0.108 0.000 1.121 36 E HN 0.492 nan 8.360 nan 0.000 0.413 37 L N 4.386 125.424 121.223 -0.308 0.000 2.290 37 L HA 0.129 4.467 4.340 -0.003 0.000 0.284 37 L C 0.259 176.862 176.870 -0.444 0.000 1.078 37 L CA 0.269 54.616 54.840 -0.822 0.000 0.815 37 L CB 1.201 42.743 42.059 -0.862 0.000 1.162 37 L HN 0.483 nan 8.230 nan 0.000 0.435 38 V N 4.169 123.832 119.914 -0.417 0.000 2.599 38 V HA 0.454 4.573 4.120 -0.003 0.000 0.245 38 V C 1.054 177.045 176.094 -0.173 0.000 1.046 38 V CA 0.878 63.073 62.300 -0.174 0.000 1.065 38 V CB -0.407 31.409 31.823 -0.011 0.000 0.703 38 V HN 0.963 nan 8.190 nan 0.000 0.464 39 G N -1.729 106.870 108.800 -0.335 0.000 2.655 39 G HA2 0.489 4.447 3.960 -0.003 0.000 0.296 39 G HA3 0.489 4.447 3.960 -0.003 0.000 0.296 39 G C -2.441 171.950 174.900 -0.849 0.000 1.485 39 G CA -0.367 44.405 45.100 -0.547 0.000 0.869 39 G HN -0.132 nan 8.290 nan 0.000 0.540 40 Y N 1.192 120.816 120.300 -1.127 0.000 2.322 40 Y HA 0.718 5.266 4.550 -0.003 0.000 0.324 40 Y C -1.273 174.219 175.900 -0.680 0.000 1.027 40 Y CA -1.440 56.252 58.100 -0.680 0.000 1.179 40 Y CB 1.173 39.463 38.460 -0.284 0.000 1.136 40 Y HN 0.478 nan 8.280 nan 0.000 0.449 41 F N 5.379 125.478 119.950 0.248 0.000 2.593 41 F HA 0.697 5.223 4.527 -0.002 0.000 0.320 41 F C -0.849 175.112 175.800 0.269 0.000 1.060 41 F CA -1.567 56.545 58.000 0.186 0.000 0.940 41 F CB 1.379 40.379 39.000 -0.000 0.000 1.268 41 F HN 0.225 nan 8.300 nan 0.000 0.475 42 F N -1.197 118.938 119.950 0.309 0.000 2.577 42 F HA 0.796 5.321 4.527 -0.003 0.000 0.318 42 F C -0.142 175.741 175.800 0.140 0.000 1.065 42 F CA -1.765 56.350 58.000 0.191 0.000 0.929 42 F CB 0.657 39.759 39.000 0.169 0.000 1.237 42 F HN 0.509 nan 8.300 nan 0.000 0.468 43 S N 0.273 116.069 115.700 0.160 0.000 2.569 43 S HA 0.297 4.766 4.470 -0.003 0.000 0.274 43 S C 0.222 174.824 174.600 0.003 0.000 1.353 43 S CA 0.519 58.746 58.200 0.046 0.000 1.023 43 S CB 1.599 64.847 63.200 0.079 0.000 0.876 43 S HN 0.935 nan 8.310 nan 0.000 0.540 44 E N 0.745 120.924 120.200 -0.035 0.000 3.590 44 E HA 0.355 4.704 4.350 -0.003 0.000 0.223 44 E C -0.607 175.986 176.600 -0.011 0.000 1.195 44 E CA 0.099 56.482 56.400 -0.029 0.000 1.670 44 E CB 0.247 29.890 29.700 -0.094 0.000 1.578 44 E HN 0.762 nan 8.360 nan 0.000 0.763 45 I N 1.225 121.778 120.570 -0.029 0.000 2.468 45 I HA 0.682 4.851 4.170 -0.003 0.000 0.285 45 I C 0.316 176.422 176.117 -0.019 0.000 1.039 45 I CA -0.184 61.105 61.300 -0.019 0.000 1.074 45 I CB 1.608 39.592 38.000 -0.027 0.000 1.228 45 I HN 0.435 nan 8.210 nan 0.000 0.436 46 G N 7.043 115.840 108.800 -0.005 0.000 2.217 46 G HA2 -0.041 3.918 3.960 -0.003 0.000 0.173 46 G HA3 -0.041 3.918 3.960 -0.003 0.000 0.173 46 G C -3.000 171.906 174.900 0.010 0.000 1.324 46 G CA -0.900 44.198 45.100 -0.003 0.000 1.225 46 G HN 0.371 nan 8.290 nan 0.000 0.494 47 P HA 0.506 nan 4.420 nan 0.000 0.267 47 P C -0.079 177.243 177.300 0.036 0.000 1.209 47 P CA 0.052 63.167 63.100 0.025 0.000 0.763 47 P CB 0.469 32.185 31.700 0.028 0.000 0.816 48 I N 2.922 123.516 120.570 0.040 0.000 2.577 48 I HA 0.128 4.296 4.170 -0.003 0.000 0.300 48 I C 0.631 176.783 176.117 0.059 0.000 0.990 48 I CA -0.540 60.791 61.300 0.052 0.000 1.283 48 I CB 0.519 38.546 38.000 0.045 0.000 1.411 48 I HN 0.464 nan 8.210 nan 0.000 0.515 49 N N 2.772 121.517 118.700 0.075 0.000 2.776 49 N HA -0.186 4.553 4.740 -0.003 0.000 0.249 49 N C -0.308 175.241 175.510 0.065 0.000 1.111 49 N CA 0.751 53.841 53.050 0.068 0.000 0.711 49 N CB -0.989 37.526 38.487 0.047 0.000 1.065 49 N HN 0.705 nan 8.380 nan 0.000 0.556 50 E N 0.338 120.591 120.200 0.088 0.000 2.195 50 E HA 0.521 4.870 4.350 -0.003 0.000 0.271 50 E C -0.527 176.139 176.600 0.109 0.000 0.923 50 E CA -0.668 55.782 56.400 0.084 0.000 0.790 50 E CB 1.088 30.832 29.700 0.073 0.000 1.155 50 E HN 0.036 nan 8.360 nan 0.000 0.402 51 I N 3.974 124.585 120.570 0.068 0.000 2.465 51 I HA 0.350 4.518 4.170 -0.003 0.000 0.291 51 I C -0.765 175.349 176.117 -0.006 0.000 1.014 51 I CA -0.827 60.511 61.300 0.063 0.000 1.093 51 I CB 1.643 39.616 38.000 -0.044 0.000 1.267 51 I HN 0.319 nan 8.210 nan 0.000 0.431 52 V N 6.687 126.626 119.914 0.042 0.000 2.524 52 V HA 0.397 4.516 4.120 -0.003 0.000 0.297 52 V C -0.804 175.241 176.094 -0.082 0.000 1.035 52 V CA -0.634 61.675 62.300 0.015 0.000 0.867 52 V CB 1.860 33.770 31.823 0.146 0.000 1.004 52 V HN 0.918 nan 8.190 nan 0.000 0.426 53 H N 3.476 122.285 119.070 -0.434 0.000 2.637 53 H HA 0.879 5.433 4.556 -0.003 0.000 0.363 53 H C -1.224 173.949 175.328 -0.258 0.000 1.131 53 H CA -1.177 54.518 56.048 -0.588 0.000 1.183 53 H CB 2.158 31.272 29.762 -1.080 0.000 1.637 53 H HN 0.460 nan 8.280 nan 0.000 0.531 54 I N 2.319 122.709 120.570 -0.300 0.000 2.465 54 I HA 0.261 4.429 4.170 -0.003 0.000 0.291 54 I C -1.306 174.596 176.117 -0.358 0.000 1.014 54 I CA -0.595 60.612 61.300 -0.155 0.000 1.093 54 I CB 1.393 39.396 38.000 0.005 0.000 1.267 54 I HN 0.508 nan 8.210 nan 0.000 0.431 55 W N 4.416 125.701 121.300 -0.025 0.000 2.702 55 W HA 0.748 5.407 4.660 -0.001 0.000 0.331 55 W C -0.274 176.030 176.519 -0.358 0.000 1.049 55 W CA -0.635 56.598 57.345 -0.186 0.000 1.230 55 W CB 1.904 31.259 29.460 -0.175 0.000 1.408 55 W HN 0.431 nan 8.180 nan 0.000 0.492 56 A N 3.224 125.807 122.820 -0.395 0.000 2.292 56 A HA 0.866 5.185 4.320 -0.003 0.000 0.319 56 A C -1.623 175.549 177.584 -0.686 0.000 1.206 56 A CA -0.403 51.270 52.037 -0.606 0.000 0.835 56 A CB 0.252 18.874 19.000 -0.630 0.000 1.164 56 A HN 0.485 nan 8.150 nan 0.000 0.505 57 F N 1.190 121.094 119.950 -0.077 0.000 2.540 57 F HA 0.326 4.852 4.527 -0.001 0.000 0.317 57 F C 1.617 177.478 175.800 0.101 0.000 1.104 57 F CA -0.060 57.958 58.000 0.030 0.000 0.913 57 F CB 2.364 41.390 39.000 0.043 0.000 1.170 57 F HN 0.672 nan 8.300 nan 0.000 0.450 58 S N 0.500 116.350 115.700 0.249 0.000 2.382 58 S HA -0.031 4.437 4.470 -0.003 0.000 0.228 58 S C 0.583 175.391 174.600 0.346 0.000 1.027 58 S CA 0.948 59.269 58.200 0.202 0.000 0.991 58 S CB -0.403 62.871 63.200 0.124 0.000 0.823 58 S HN 0.665 nan 8.310 nan 0.000 0.469 59 S N -0.782 115.105 115.700 0.311 0.000 2.607 59 S HA 0.604 5.072 4.470 -0.003 0.000 0.273 59 S C 0.231 174.749 174.600 -0.137 0.000 1.148 59 S CA -0.973 57.344 58.200 0.194 0.000 0.833 59 S CB 0.867 64.133 63.200 0.111 0.000 1.130 59 S HN 0.142 nan 8.310 nan 0.000 0.470 60 L N 0.506 121.433 121.223 -0.494 0.000 2.291 60 L HA 0.042 4.380 4.340 -0.003 0.000 0.214 60 L C 1.354 178.038 176.870 -0.310 0.000 1.120 60 L CA 0.921 55.455 54.840 -0.510 0.000 0.799 60 L CB -0.475 41.208 42.059 -0.626 0.000 0.925 60 L HN 0.684 nan 8.230 nan 0.000 0.446 61 D N -0.252 120.027 120.400 -0.201 0.000 2.234 61 D HA -0.160 4.479 4.640 -0.003 0.000 0.205 61 D C 1.669 177.897 176.300 -0.121 0.000 0.962 61 D CA 0.944 54.860 54.000 -0.140 0.000 0.855 61 D CB 0.110 40.859 40.800 -0.086 0.000 0.951 61 D HN 0.278 nan 8.370 nan 0.000 0.500 62 D N 0.454 120.800 120.400 -0.091 0.000 2.149 62 D HA -0.112 4.526 4.640 -0.003 0.000 0.201 62 D C 2.048 178.285 176.300 -0.104 0.000 0.972 62 D CA 0.710 54.691 54.000 -0.033 0.000 0.835 62 D CB 0.219 41.056 40.800 0.063 0.000 0.966 62 D HN -0.003 nan 8.370 nan 0.000 0.476 63 R N 0.119 120.440 120.500 -0.298 0.000 2.073 63 R HA -0.128 4.211 4.340 -0.003 0.000 0.234 63 R C 2.155 178.158 176.300 -0.494 0.000 1.134 63 R CA 1.601 57.221 56.100 -0.799 0.000 0.952 63 R CB -0.432 29.147 30.300 -1.201 0.000 0.850 63 R HN 0.172 nan 8.270 nan 0.000 0.433 64 A N 0.932 123.550 122.820 -0.338 0.000 1.908 64 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 64 A C 2.073 179.558 177.584 -0.166 0.000 1.181 64 A CA 1.726 53.625 52.037 -0.229 0.000 0.627 64 A CB -0.626 18.269 19.000 -0.175 0.000 0.818 64 A HN 0.586 nan 8.150 nan 0.000 0.445 65 E N -0.650 119.471 120.200 -0.131 0.000 2.051 65 E HA -0.193 4.156 4.350 -0.003 0.000 0.192 65 E C 2.402 178.962 176.600 -0.068 0.000 0.991 65 E CA 1.091 57.444 56.400 -0.078 0.000 0.799 65 E CB -0.094 29.578 29.700 -0.047 0.000 0.748 65 E HN 0.573 nan 8.360 nan 0.000 0.449 66 R N 0.001 120.462 120.500 -0.065 0.000 2.075 66 R HA -0.058 4.280 4.340 -0.003 0.000 0.232 66 R C 2.445 178.682 176.300 -0.105 0.000 1.126 66 R CA 1.118 57.204 56.100 -0.023 0.000 0.963 66 R CB -0.130 30.222 30.300 0.086 0.000 0.858 66 R HN 0.060 nan 8.270 nan 0.000 0.435 67 R N 0.017 120.413 120.500 -0.173 0.000 2.148 67 R HA 0.003 4.341 4.340 -0.003 0.000 0.223 67 R C 2.158 178.351 176.300 -0.179 0.000 1.088 67 R CA 1.001 56.974 56.100 -0.210 0.000 0.985 67 R CB -0.117 30.051 30.300 -0.220 0.000 0.880 67 R HN 0.194 nan 8.270 nan 0.000 0.451 68 A N 1.175 123.913 122.820 -0.137 0.000 1.929 68 A HA -0.102 4.216 4.320 -0.003 0.000 0.216 68 A C 2.014 179.531 177.584 -0.112 0.000 1.176 68 A CA 0.860 52.836 52.037 -0.101 0.000 0.628 68 A CB -0.169 18.786 19.000 -0.076 0.000 0.816 68 A HN 0.172 nan 8.150 nan 0.000 0.444 69 R N -1.235 119.193 120.500 -0.121 0.000 2.090 69 R HA 0.055 4.394 4.340 -0.003 0.000 0.228 69 R C 0.990 177.050 176.300 -0.400 0.000 1.110 69 R CA 0.405 56.431 56.100 -0.123 0.000 0.973 69 R CB -0.594 29.722 30.300 0.027 0.000 0.869 69 R HN 0.488 nan 8.270 nan 0.000 0.440 73 D N 2.384 122.777 120.400 -0.013 0.000 2.389 73 D HA 0.161 4.799 4.640 -0.003 0.000 0.263 73 D C -1.128 175.259 176.300 0.145 0.000 1.255 73 D CA -0.891 53.151 54.000 0.070 0.000 0.914 73 D CB 1.309 42.139 40.800 0.048 0.000 1.116 73 D HN 0.236 nan 8.370 nan 0.000 0.502 74 P HA -0.121 nan 4.420 nan 0.000 0.222 74 P C 1.018 178.391 177.300 0.123 0.000 1.147 74 P CA 0.750 63.910 63.100 0.100 0.000 0.790 74 P CB 0.399 32.140 31.700 0.068 0.000 0.780 75 R N -1.380 119.216 120.500 0.161 0.000 2.119 75 R HA -0.040 4.299 4.340 -0.003 0.000 0.222 75 R C 2.442 178.903 176.300 0.268 0.000 1.088 75 R CA 1.021 57.227 56.100 0.176 0.000 0.984 75 R CB -0.686 29.715 30.300 0.169 0.000 0.884 75 R HN 0.348 nan 8.270 nan 0.000 0.447 76 W N 1.501 122.848 121.300 0.077 0.000 2.409 76 W HA -0.080 4.578 4.660 -0.004 0.000 0.299 76 W C 1.255 177.855 176.519 0.135 0.000 1.203 76 W CA 0.885 58.299 57.345 0.116 0.000 1.298 76 W CB 0.064 29.539 29.460 0.025 0.000 1.127 76 W HN 0.045 nan 8.180 nan 0.000 0.528 77 L N 0.591 121.888 121.223 0.123 0.000 2.201 77 L HA -0.194 4.145 4.340 -0.003 0.000 0.212 77 L C 2.433 179.265 176.870 -0.063 0.000 1.105 77 L CA 1.170 55.997 54.840 -0.021 0.000 0.775 77 L CB -0.921 41.160 42.059 0.037 0.000 0.913 77 L HN -0.163 nan 8.230 nan 0.000 0.440 78 S N -0.536 115.169 115.700 0.007 0.000 2.436 78 S HA -0.078 4.391 4.470 -0.003 0.000 0.228 78 S C 1.628 176.215 174.600 -0.022 0.000 1.014 78 S CA 0.671 58.870 58.200 -0.002 0.000 0.950 78 S CB -0.134 63.092 63.200 0.044 0.000 0.784 78 S HN 0.392 nan 8.310 nan 0.000 0.504 79 F N 2.547 122.387 119.950 -0.182 0.000 2.179 79 F HA 0.174 4.699 4.527 -0.003 0.000 0.292 79 F C 1.643 177.227 175.800 -0.359 0.000 1.089 79 F CA 0.678 58.529 58.000 -0.248 0.000 1.295 79 F CB -0.616 38.228 39.000 -0.260 0.000 1.041 79 F HN 0.018 nan 8.300 nan 0.000 0.487 80 L N 0.824 121.577 121.223 -0.783 0.000 2.054 80 L HA -0.260 4.078 4.340 -0.003 0.000 0.220 80 L C -0.473 176.027 176.870 -0.616 0.000 1.081 80 L CA 2.037 56.381 54.840 -0.827 0.000 0.780 80 L CB -2.340 39.368 42.059 -0.584 0.000 0.893 80 L HN 0.160 nan 8.230 nan 0.000 0.438 81 P HA -0.172 nan 4.420 nan 0.000 0.223 81 P C 1.043 178.155 177.300 -0.313 0.000 1.144 81 P CA 1.310 64.234 63.100 -0.293 0.000 0.783 81 P CB -0.028 31.552 31.700 -0.200 0.000 0.771 82 K N -0.628 119.494 120.400 -0.464 0.000 2.432 82 K HA 0.082 4.401 4.320 -0.003 0.000 0.196 82 K C 1.610 177.990 176.600 -0.367 0.000 1.038 82 K CA 0.892 56.942 56.287 -0.394 0.000 0.986 82 K CB -0.079 32.170 32.500 -0.419 0.000 0.782 82 K HN 0.340 nan 8.250 nan 0.000 0.485 83 I N -3.998 116.307 120.570 -0.442 0.000 4.442 83 I HA 0.178 4.347 4.170 -0.003 0.000 0.331 83 I C 1.819 177.849 176.117 -0.145 0.000 1.364 83 I CA -0.426 60.741 61.300 -0.222 0.000 1.207 83 I CB 0.213 38.079 38.000 -0.223 0.000 1.298 83 I HN -0.174 nan 8.210 nan 0.000 0.463 84 R N 1.930 122.298 120.500 -0.220 0.000 2.127 84 R HA -0.132 4.207 4.340 -0.003 0.000 0.238 84 R C 0.852 177.088 176.300 -0.107 0.000 1.134 84 R CA 2.230 58.230 56.100 -0.167 0.000 0.975 84 R CB -0.025 30.165 30.300 -0.182 0.000 0.865 84 R HN 0.417 nan 8.270 nan 0.000 0.447 85 D N -0.336 120.011 120.400 -0.088 0.000 2.369 85 D HA 0.030 4.669 4.640 -0.003 0.000 0.211 85 D C 1.405 177.689 176.300 -0.027 0.000 1.077 85 D CA 0.175 54.142 54.000 -0.056 0.000 0.842 85 D CB 0.491 41.259 40.800 -0.054 0.000 0.947 85 D HN 0.299 nan 8.370 nan 0.000 0.509 86 L N 0.201 121.420 121.223 -0.006 0.000 2.375 86 L HA 0.199 4.537 4.340 -0.003 0.000 0.215 86 L C 0.921 177.809 176.870 0.031 0.000 1.108 86 L CA 0.432 55.298 54.840 0.044 0.000 0.830 86 L CB 0.348 42.489 42.059 0.137 0.000 0.959 86 L HN -0.154 nan 8.230 nan 0.000 0.457 87 I N 0.005 120.573 120.570 -0.004 0.000 2.325 87 I HA 0.045 4.214 4.170 -0.003 0.000 0.291 87 I C 0.861 176.950 176.117 -0.046 0.000 1.019 87 I CA 0.029 61.298 61.300 -0.052 0.000 1.302 87 I CB 1.586 39.482 38.000 -0.173 0.000 1.401 87 I HN 0.118 nan 8.210 nan 0.000 0.485 88 E N 4.234 124.423 120.200 -0.018 0.000 2.110 88 E HA 0.131 4.479 4.350 -0.003 0.000 0.193 88 E C -0.272 176.326 176.600 -0.003 0.000 0.950 88 E CA 0.683 57.078 56.400 -0.009 0.000 0.840 88 E CB 0.610 30.313 29.700 0.006 0.000 0.809 88 E HN 0.365 nan 8.360 nan 0.000 0.465 89 V N 0.553 120.479 119.914 0.020 0.000 2.789 89 V HA 0.727 4.845 4.120 -0.003 0.000 0.311 89 V C -0.694 175.451 176.094 0.085 0.000 1.073 89 V CA -0.782 61.541 62.300 0.039 0.000 0.921 89 V CB 1.714 33.565 31.823 0.048 0.000 1.009 89 V HN 0.259 nan 8.190 nan 0.000 0.426 90 A N 3.348 126.227 122.820 0.098 0.000 2.594 90 A HA 1.029 5.348 4.320 -0.003 0.000 0.291 90 A C -1.026 176.662 177.584 0.175 0.000 1.105 90 A CA -0.468 51.697 52.037 0.213 0.000 0.694 90 A CB 2.263 21.357 19.000 0.157 0.000 1.291 90 A HN 1.084 nan 8.150 nan 0.000 0.410 91 E N 0.256 120.588 120.200 0.219 0.000 2.396 91 E HA 0.505 4.853 4.350 -0.003 0.000 0.280 91 E C -1.900 174.776 176.600 0.128 0.000 1.065 91 E CA -0.938 55.544 56.400 0.137 0.000 0.831 91 E CB 1.312 31.067 29.700 0.092 0.000 1.272 91 E HN 0.758 nan 8.360 nan 0.000 0.443 92 N N 0.844 119.599 118.700 0.091 0.000 2.357 92 N HA 0.525 5.263 4.740 -0.003 0.000 0.284 92 N C -1.481 174.063 175.510 0.057 0.000 1.236 92 N CA -0.872 52.218 53.050 0.067 0.000 0.774 92 N CB 2.473 41.005 38.487 0.075 0.000 1.534 92 N HN 0.723 nan 8.380 nan 0.000 0.478 93 K N 0.120 120.556 120.400 0.061 0.000 2.532 93 K HA 0.567 4.885 4.320 -0.003 0.000 0.265 93 K C -1.114 175.547 176.600 0.101 0.000 0.948 93 K CA -0.887 55.441 56.287 0.068 0.000 0.842 93 K CB 1.652 34.188 32.500 0.061 0.000 1.392 93 K HN 0.293 nan 8.250 nan 0.000 0.436 97 P HA 0.330 nan 4.420 nan 0.000 0.279 97 P C -0.874 176.269 177.300 -0.262 0.000 1.239 97 P CA -0.519 62.442 63.100 -0.231 0.000 0.789 97 P CB 1.188 32.785 31.700 -0.171 0.000 0.933 98 A N 3.151 125.721 122.820 -0.416 0.000 2.366 98 A HA 0.138 4.456 4.320 -0.003 0.000 0.249 98 A C 1.519 178.768 177.584 -0.558 0.000 1.084 98 A CA -0.393 51.266 52.037 -0.630 0.000 0.794 98 A CB 0.141 18.370 19.000 -1.284 0.000 1.034 98 A HN 0.581 nan 8.150 nan 0.000 0.491 99 R N 0.002 120.246 120.500 -0.427 0.000 2.159 99 R HA -0.160 4.179 4.340 -0.003 0.000 0.237 99 R C 0.614 176.852 176.300 -0.103 0.000 1.131 99 R CA 2.060 58.056 56.100 -0.173 0.000 0.982 99 R CB -0.443 29.845 30.300 -0.020 0.000 0.868 99 R HN 0.840 nan 8.270 nan 0.000 0.453 100 F N -1.478 118.454 119.950 -0.030 0.000 2.645 100 F HA 0.380 4.905 4.527 -0.002 0.000 0.300 100 F C 0.311 176.087 175.800 -0.040 0.000 1.115 100 F CA -0.884 57.098 58.000 -0.030 0.000 1.355 100 F CB -0.000 38.983 39.000 -0.028 0.000 1.026 100 F HN -0.274 nan 8.300 nan 0.000 0.536 101 S N 1.616 117.199 115.700 -0.195 0.000 2.537 101 S HA 0.345 4.813 4.470 -0.003 0.000 0.275 101 S C -1.208 173.352 174.600 -0.066 0.000 1.272 101 S CA -1.141 56.969 58.200 -0.149 0.000 1.050 101 S CB 1.077 64.111 63.200 -0.278 0.000 0.961 101 S HN 0.019 nan 8.310 nan 0.000 0.496 102 P HA 0.017 nan 4.420 nan 0.000 0.216 102 P C 0.143 177.435 177.300 -0.013 0.000 1.153 102 P CA 0.830 63.924 63.100 -0.011 0.000 0.848 102 P CB 0.060 31.757 31.700 -0.005 0.000 0.787 103 L N 0.000 121.191 121.223 -0.054 0.000 2.949 103 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 103 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 103 L CB 0.000 41.926 42.059 -0.221 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502