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 3kod_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.416 55.300 0.193 0.000 0.988 1 M CB 0.000 32.704 32.600 0.174 0.000 1.302 2 R N 1.080 121.556 120.500 -0.039 0.000 2.643 2 R HA 0.980 5.160 4.340 -0.268 0.000 0.272 2 R C -0.721 175.465 176.300 -0.191 0.000 0.995 2 R CA -0.910 55.020 56.100 -0.283 0.000 1.032 2 R CB 2.450 32.487 30.300 -0.438 0.000 1.126 2 R HN 1.080 nan 8.270 nan 0.000 0.505 3 V N 1.910 121.637 119.914 -0.311 0.000 2.851 3 V HA 0.333 4.293 4.120 -0.268 0.000 0.307 3 V C -1.342 174.684 176.094 -0.113 0.000 1.129 3 V CA -0.722 61.510 62.300 -0.113 0.000 0.932 3 V CB 2.377 34.194 31.823 -0.011 0.000 1.024 3 V HN 0.444 nan 8.190 nan 0.000 0.426 4 V N 7.939 127.903 119.914 0.084 0.000 2.350 4 V HA 0.506 4.465 4.120 -0.268 0.000 0.276 4 V C 0.050 176.275 176.094 0.217 0.000 1.028 4 V CA -0.261 62.135 62.300 0.160 0.000 0.860 4 V CB 1.354 33.274 31.823 0.162 0.000 0.990 4 V HN 0.667 nan 8.190 nan 0.000 0.453 5 I N 5.535 126.187 120.570 0.136 0.000 2.321 5 I HA 0.439 4.448 4.170 -0.268 0.000 0.291 5 I C -0.012 176.168 176.117 0.104 0.000 0.998 5 I CA -0.206 61.163 61.300 0.114 0.000 1.227 5 I CB 1.338 39.379 38.000 0.070 0.000 1.368 5 I HN 0.594 nan 8.210 nan 0.000 0.466 6 Q N 5.487 125.357 119.800 0.116 0.000 2.365 6 Q HA 0.504 4.683 4.340 -0.268 0.000 0.269 6 Q C -0.669 175.344 176.000 0.023 0.000 1.061 6 Q CA -0.971 54.877 55.803 0.074 0.000 0.816 6 Q CB 3.002 31.813 28.738 0.122 0.000 1.325 6 Q HN 0.472 nan 8.270 nan 0.000 0.446 7 R N 1.373 121.844 120.500 -0.047 0.000 2.298 7 R HA 0.352 4.531 4.340 -0.268 0.000 0.310 7 R C -0.552 175.740 176.300 -0.014 0.000 1.068 7 R CA -0.211 55.822 56.100 -0.111 0.000 0.957 7 R CB 0.605 30.707 30.300 -0.330 0.000 1.003 7 R HN 0.502 nan 8.270 nan 0.000 0.454 8 V N 1.234 121.177 119.914 0.049 0.000 2.715 8 V HA 0.370 4.329 4.120 -0.268 0.000 0.310 8 V C 0.791 176.901 176.094 0.027 0.000 1.054 8 V CA -0.934 61.385 62.300 0.031 0.000 0.928 8 V CB 2.181 34.014 31.823 0.016 0.000 1.007 8 V HN 0.709 nan 8.190 nan 0.000 0.437 9 K N 2.080 122.484 120.400 0.006 0.000 2.097 9 K HA 0.274 4.433 4.320 -0.268 0.000 0.205 9 K C 0.794 177.364 176.600 -0.049 0.000 1.050 9 K CA 1.431 57.706 56.287 -0.020 0.000 0.938 9 K CB 0.032 32.528 32.500 -0.006 0.000 0.718 9 K HN 1.133 nan 8.250 nan 0.000 0.442 10 G N -1.047 107.734 108.800 -0.031 0.000 2.441 10 G HA2 0.551 4.351 3.960 -0.268 0.000 0.294 10 G HA3 0.551 4.351 3.960 -0.268 0.000 0.294 10 G C -1.931 172.956 174.900 -0.022 0.000 1.393 10 G CA -0.175 44.903 45.100 -0.037 0.000 0.796 10 G HN 0.200 nan 8.290 nan 0.000 0.494 11 A N -0.486 122.319 122.820 -0.026 0.000 2.517 11 A HA 0.774 4.933 4.320 -0.268 0.000 0.297 11 A C -1.384 176.185 177.584 -0.026 0.000 1.050 11 A CA -0.439 51.585 52.037 -0.022 0.000 0.694 11 A CB 1.213 20.193 19.000 -0.034 0.000 1.277 11 A HN 0.883 nan 8.150 nan 0.000 0.400 12 I N 2.378 122.936 120.570 -0.020 0.000 2.418 12 I HA 0.382 4.392 4.170 -0.268 0.000 0.287 12 I C -0.792 175.309 176.117 -0.026 0.000 1.008 12 I CA -0.511 60.776 61.300 -0.021 0.000 1.104 12 I CB 1.725 39.718 38.000 -0.012 0.000 1.264 12 I HN 0.656 nan 8.210 nan 0.000 0.438 13 L N 6.512 127.715 121.223 -0.033 0.000 2.295 13 L HA 0.576 4.755 4.340 -0.268 0.000 0.285 13 L C -0.566 176.285 176.870 -0.032 0.000 1.035 13 L CA 0.184 54.998 54.840 -0.043 0.000 0.806 13 L CB 1.215 43.243 42.059 -0.051 0.000 1.214 13 L HN 0.595 nan 8.230 nan 0.000 0.426 14 S N 3.464 119.141 115.700 -0.038 0.000 2.569 14 S HA 0.752 5.062 4.470 -0.268 0.000 0.280 14 S C -0.819 173.767 174.600 -0.023 0.000 1.111 14 S CA -0.743 57.446 58.200 -0.018 0.000 0.887 14 S CB 2.048 65.247 63.200 -0.001 0.000 1.095 14 S HN 0.533 nan 8.310 nan 0.000 0.476 15 V N -0.558 119.362 119.914 0.010 0.000 2.960 15 V HA 0.786 4.746 4.120 -0.268 0.000 0.315 15 V C 0.336 176.479 176.094 0.081 0.000 1.087 15 V CA -1.393 60.930 62.300 0.038 0.000 0.982 15 V CB 1.162 33.005 31.823 0.034 0.000 1.039 15 V HN 0.825 nan 8.190 nan 0.000 0.437 27 L N 0.403 121.653 121.223 0.044 0.000 2.544 27 L HA 0.917 5.096 4.340 -0.268 0.000 0.256 27 L C 0.387 177.278 176.870 0.035 0.000 1.097 27 L CA -0.954 53.917 54.840 0.052 0.000 0.812 27 L CB 1.489 43.582 42.059 0.057 0.000 1.440 27 L HN 0.937 nan 8.230 nan 0.000 0.496 28 E N -0.493 119.725 120.200 0.031 0.000 2.522 28 E HA 0.336 4.526 4.350 -0.268 0.000 0.315 28 E C -1.285 175.324 176.600 0.015 0.000 0.917 28 E CA -0.555 55.858 56.400 0.021 0.000 0.796 28 E CB 0.557 30.270 29.700 0.021 0.000 1.323 28 E HN 0.323 nan 8.360 nan 0.000 0.397 29 I N 3.513 124.088 120.570 0.009 0.000 2.948 29 I HA -0.123 3.886 4.170 -0.268 0.000 0.303 29 I C 0.927 177.045 176.117 0.003 0.000 1.224 29 I CA 0.866 62.168 61.300 0.002 0.000 1.442 29 I CB 0.315 38.315 38.000 0.000 0.000 1.328 29 I HN 0.788 nan 8.210 nan 0.000 0.578 30 I N 0.564 121.133 120.570 -0.001 0.000 4.670 30 I HA 0.326 4.336 4.170 -0.268 0.000 0.339 30 I C -0.004 176.112 176.117 -0.002 0.000 1.310 30 I CA 0.087 61.389 61.300 0.002 0.000 1.288 30 I CB 0.429 38.434 38.000 0.009 0.000 1.427 30 I HN 0.366 nan 8.210 nan 0.000 0.494 31 S N 0.759 116.453 115.700 -0.010 0.000 2.570 31 S HA 0.774 5.083 4.470 -0.268 0.000 0.270 31 S C -1.023 173.564 174.600 -0.022 0.000 1.149 31 S CA -0.678 57.512 58.200 -0.016 0.000 0.837 31 S CB 2.087 65.275 63.200 -0.020 0.000 1.124 31 S HN 0.515 nan 8.310 nan 0.000 0.465 32 E N 0.131 120.316 120.200 -0.026 0.000 2.423 32 E HA 0.762 4.951 4.350 -0.268 0.000 0.280 32 E C -1.648 174.932 176.600 -0.033 0.000 1.030 32 E CA -1.275 55.108 56.400 -0.029 0.000 0.812 32 E CB 1.470 31.157 29.700 -0.022 0.000 1.313 32 E HN 0.801 nan 8.360 nan 0.000 0.456 33 I N -1.409 119.139 120.570 -0.036 0.000 2.692 33 I HA 0.534 4.543 4.170 -0.268 0.000 0.293 33 I C -0.327 175.763 176.117 -0.045 0.000 1.200 33 I CA -1.212 60.065 61.300 -0.039 0.000 1.036 33 I CB 1.973 39.946 38.000 -0.045 0.000 1.258 33 I HN 0.384 nan 8.210 nan 0.000 0.421 34 K N 3.100 123.470 120.400 -0.049 0.000 3.018 34 K HA 0.250 4.409 4.320 -0.268 0.000 0.341 34 K C 0.045 176.561 176.600 -0.141 0.000 1.018 34 K CA -0.380 55.864 56.287 -0.072 0.000 1.146 34 K CB -0.300 32.167 32.500 -0.054 0.000 1.160 34 K HN 0.673 nan 8.250 nan 0.000 0.471 35 N N 0.751 119.292 118.700 -0.265 0.000 2.345 35 N HA 0.074 4.653 4.740 -0.268 0.000 0.243 35 N C 0.673 175.834 175.510 -0.582 0.000 1.246 35 N CA 1.200 53.935 53.050 -0.526 0.000 0.863 35 N CB 0.420 38.294 38.487 -1.021 0.000 1.096 35 N HN 0.682 nan 8.380 nan 0.000 0.446 36 G N 0.475 109.118 108.800 -0.262 0.000 2.470 36 G HA2 0.156 3.955 3.960 -0.268 0.000 0.145 36 G HA3 0.156 3.955 3.960 -0.268 0.000 0.145 36 G C -1.822 173.242 174.900 0.272 0.000 1.223 36 G CA -0.761 44.367 45.100 0.046 0.000 1.058 36 G HN 0.403 nan 8.290 nan 0.000 0.469 37 L N 0.664 121.991 121.223 0.174 0.000 2.436 37 L HA 0.675 4.855 4.340 -0.268 0.000 0.268 37 L C -0.524 176.352 176.870 0.011 0.000 0.974 37 L CA -0.721 54.190 54.840 0.118 0.000 0.826 37 L CB 2.356 44.506 42.059 0.152 0.000 1.291 37 L HN 0.681 nan 8.230 nan 0.000 0.406 38 I N 2.117 122.677 120.570 -0.016 0.000 2.396 38 I HA 0.418 4.428 4.170 -0.268 0.000 0.292 38 I C -0.785 175.267 176.117 -0.109 0.000 0.999 38 I CA 0.000 61.224 61.300 -0.127 0.000 1.310 38 I CB 0.773 38.664 38.000 -0.181 0.000 1.404 38 I HN 0.663 nan 8.210 nan 0.000 0.496 39 C N 7.229 126.416 119.300 -0.188 0.000 2.316 39 C HA 0.434 4.734 4.460 -0.268 0.000 0.324 39 C C -0.409 174.491 174.990 -0.151 0.000 1.226 39 C CA -0.860 58.118 59.018 -0.066 0.000 1.450 39 C CB -0.428 27.323 27.740 0.018 0.000 2.123 39 C HN 0.563 nan 8.230 nan 0.000 0.454 40 F N 4.408 124.376 119.950 0.031 0.000 2.466 40 F HA 0.364 4.896 4.527 0.009 0.000 0.363 40 F C 0.507 176.333 175.800 0.044 0.000 1.109 40 F CA -0.277 57.738 58.000 0.025 0.000 1.161 40 F CB 0.536 39.528 39.000 -0.013 0.000 1.117 40 F HN 0.409 nan 8.300 nan 0.000 0.539 41 L N 4.897 126.246 121.223 0.210 0.000 2.318 41 L HA 0.659 4.838 4.340 -0.268 0.000 0.277 41 L C -0.271 176.740 176.870 0.235 0.000 1.008 41 L CA -0.159 54.809 54.840 0.212 0.000 0.846 41 L CB 0.740 42.961 42.059 0.271 0.000 1.220 41 L HN 0.608 nan 8.230 nan 0.000 0.423 42 G N 5.648 114.554 108.800 0.175 0.000 2.356 42 G HA2 0.571 4.370 3.960 -0.268 0.000 0.298 42 G HA3 0.571 4.370 3.960 -0.268 0.000 0.298 42 G C -0.591 174.614 174.900 0.507 0.000 1.145 42 G CA -0.511 44.751 45.100 0.270 0.000 0.850 42 G HN 0.659 nan 8.290 nan 0.000 0.487 43 I N 2.492 123.397 120.570 0.559 0.000 2.330 43 I HA 0.174 4.183 4.170 -0.268 0.000 0.289 43 I C 0.342 176.576 176.117 0.194 0.000 1.001 43 I CA -0.832 60.715 61.300 0.413 0.000 1.193 43 I CB 1.211 39.408 38.000 0.328 0.000 1.345 43 I HN 0.487 nan 8.210 nan 0.000 0.461 44 H N 6.422 125.433 119.070 -0.098 0.000 2.652 44 H HA 0.145 4.539 4.556 -0.271 0.000 0.349 44 H C 0.972 176.125 175.328 -0.293 0.000 1.099 44 H CA 0.551 56.266 56.048 -0.555 0.000 1.417 44 H CB 1.412 30.930 29.762 -0.407 0.000 1.457 44 H HN 0.749 nan 8.280 nan 0.000 0.568 45 K N 3.833 123.896 120.400 -0.561 0.000 2.152 45 K HA -0.133 4.026 4.320 -0.268 0.000 0.206 45 K C 1.111 177.678 176.600 -0.055 0.000 1.048 45 K CA 1.742 57.867 56.287 -0.270 0.000 0.933 45 K CB -0.266 32.055 32.500 -0.299 0.000 0.721 45 K HN 0.696 nan 8.250 nan 0.000 0.447 46 N N 1.219 120.063 118.700 0.241 0.000 2.327 46 N HA 0.061 4.640 4.740 -0.268 0.000 0.231 46 N C -0.927 174.663 175.510 0.134 0.000 1.130 46 N CA -0.190 52.979 53.050 0.197 0.000 0.845 46 N CB 0.337 38.948 38.487 0.207 0.000 1.073 46 N HN 0.445 nan 8.380 nan 0.000 0.496 47 D N 0.963 121.401 120.400 0.063 0.000 2.344 47 D HA 0.144 4.623 4.640 -0.268 0.000 0.244 47 D C 0.719 176.994 176.300 -0.042 0.000 1.134 47 D CA 0.435 54.435 54.000 -0.001 0.000 0.930 47 D CB 1.292 42.020 40.800 -0.120 0.000 1.175 47 D HN 0.171 nan 8.370 nan 0.000 0.437 48 T N -2.101 112.530 114.554 0.127 0.000 2.908 48 T HA 0.107 4.297 4.350 -0.268 0.000 0.290 48 T C 1.216 176.209 174.700 0.488 0.000 1.034 48 T CA -0.966 61.287 62.100 0.255 0.000 1.010 48 T CB 1.275 70.250 68.868 0.177 0.000 1.068 48 T HN 0.549 nan 8.240 nan 0.000 0.481 49 W N 1.788 123.326 121.300 0.396 0.000 2.292 49 W HA -0.246 4.257 4.660 -0.263 0.000 0.304 49 W C 1.246 177.860 176.519 0.159 0.000 1.228 49 W CA 1.993 59.483 57.345 0.242 0.000 1.241 49 W CB -0.054 29.468 29.460 0.102 0.000 1.142 49 W HN 0.800 nan 8.180 nan 0.000 0.520 50 E N 0.304 120.561 120.200 0.096 0.000 2.085 50 E HA -0.218 3.971 4.350 -0.268 0.000 0.194 50 E C 1.625 178.191 176.600 -0.057 0.000 0.994 50 E CA 1.560 57.953 56.400 -0.011 0.000 0.801 50 E CB -0.820 28.924 29.700 0.074 0.000 0.743 50 E HN 0.350 nan 8.360 nan 0.000 0.453 51 D N 0.278 120.704 120.400 0.042 0.000 2.178 51 D HA -0.116 4.363 4.640 -0.268 0.000 0.201 51 D C 1.770 178.080 176.300 0.018 0.000 0.980 51 D CA 1.196 55.241 54.000 0.076 0.000 0.842 51 D CB 0.013 40.908 40.800 0.158 0.000 0.948 51 D HN 0.127 nan 8.370 nan 0.000 0.472 52 A N 1.195 123.941 122.820 -0.124 0.000 1.835 52 A HA -0.168 3.991 4.320 -0.268 0.000 0.215 52 A C 2.103 179.397 177.584 -0.484 0.000 1.199 52 A CA 0.903 52.696 52.037 -0.407 0.000 0.615 52 A CB -0.805 17.598 19.000 -0.995 0.000 0.838 52 A HN 0.150 nan 8.150 nan 0.000 0.444 53 L N -1.490 119.339 121.223 -0.656 0.000 2.085 53 L HA -0.255 3.924 4.340 -0.268 0.000 0.218 53 L C 2.382 179.117 176.870 -0.225 0.000 1.080 53 L CA 2.280 56.860 54.840 -0.434 0.000 0.776 53 L CB -1.815 40.064 42.059 -0.301 0.000 0.891 53 L HN 0.652 nan 8.230 nan 0.000 0.437 54 Y N -0.584 119.587 120.300 -0.215 0.000 2.242 54 Y HA -0.210 4.176 4.550 -0.273 0.000 0.291 54 Y C 2.497 178.323 175.900 -0.123 0.000 1.137 54 Y CA 1.192 59.215 58.100 -0.128 0.000 1.181 54 Y CB 0.180 38.592 38.460 -0.080 0.000 0.989 54 Y HN 0.046 nan 8.280 nan 0.000 0.527 55 I N -0.070 120.482 120.570 -0.029 0.000 2.162 55 I HA -0.282 3.728 4.170 -0.268 0.000 0.238 55 I C 2.354 178.387 176.117 -0.140 0.000 1.076 55 I CA 1.442 62.717 61.300 -0.043 0.000 1.353 55 I CB -1.173 36.824 38.000 -0.006 0.000 1.063 55 I HN 0.264 nan 8.210 nan 0.000 0.408 56 I N 0.670 121.032 120.570 -0.346 0.000 2.118 56 I HA -0.362 3.647 4.170 -0.268 0.000 0.241 56 I C 2.868 178.839 176.117 -0.244 0.000 1.070 56 I CA 1.579 62.531 61.300 -0.580 0.000 1.327 56 I CB -0.511 36.965 38.000 -0.873 0.000 1.034 56 I HN 0.245 nan 8.210 nan 0.000 0.405 57 R N 1.386 121.738 120.500 -0.246 0.000 2.103 57 R HA -0.219 3.961 4.340 -0.268 0.000 0.234 57 R C 2.393 178.599 176.300 -0.156 0.000 1.132 57 R CA 1.703 57.691 56.100 -0.187 0.000 0.925 57 R CB -0.169 29.996 30.300 -0.225 0.000 0.842 57 R HN 0.084 nan 8.270 nan 0.000 0.430 58 K N 0.406 120.659 120.400 -0.246 0.000 2.103 58 K HA -0.164 3.995 4.320 -0.268 0.000 0.207 58 K C 2.210 178.782 176.600 -0.047 0.000 1.048 58 K CA 1.493 57.660 56.287 -0.201 0.000 0.930 58 K CB -0.720 31.595 32.500 -0.309 0.000 0.716 58 K HN 0.370 nan 8.250 nan 0.000 0.444 59 C N 0.722 120.038 119.300 0.027 0.000 2.432 59 C HA -0.066 4.234 4.460 -0.268 0.000 0.277 59 C C 2.792 177.866 174.990 0.140 0.000 1.249 59 C CA 0.537 59.638 59.018 0.139 0.000 1.725 59 C CB -0.849 27.084 27.740 0.321 0.000 2.028 59 C HN 0.401 nan 8.230 nan 0.000 0.477 60 L N 0.483 121.784 121.223 0.130 0.000 2.217 60 L HA -0.067 4.113 4.340 -0.268 0.000 0.211 60 L C 1.706 178.572 176.870 -0.007 0.000 1.107 60 L CA 1.453 56.329 54.840 0.060 0.000 0.783 60 L CB -0.469 41.622 42.059 0.053 0.000 0.919 60 L HN 0.479 nan 8.230 nan 0.000 0.442 61 N N -1.233 117.467 118.700 0.001 0.000 2.407 61 N HA 0.146 4.726 4.740 -0.268 0.000 0.182 61 N C 0.156 175.689 175.510 0.037 0.000 1.079 61 N CA -0.223 52.825 53.050 -0.005 0.000 0.882 61 N CB 0.314 38.780 38.487 -0.035 0.000 1.106 61 N HN 0.021 nan 8.380 nan 0.000 0.461 62 L N 1.964 123.215 121.223 0.047 0.000 2.640 62 L HA -0.051 4.128 4.340 -0.268 0.000 0.280 62 L C 0.323 177.285 176.870 0.152 0.000 1.229 62 L CA 0.502 55.387 54.840 0.074 0.000 0.919 62 L CB 0.306 42.399 42.059 0.056 0.000 1.168 62 L HN 0.077 nan 8.230 nan 0.000 0.496 63 R N 5.419 126.020 120.500 0.167 0.000 2.608 63 R HA 0.190 4.369 4.340 -0.268 0.000 0.277 63 R C 0.328 176.824 176.300 0.327 0.000 1.341 63 R CA -0.082 56.160 56.100 0.236 0.000 1.199 63 R CB 0.177 30.595 30.300 0.198 0.000 1.156 63 R HN 0.626 nan 8.270 nan 0.000 0.558 64 L N 0.953 122.333 121.223 0.261 0.000 2.728 64 L HA 0.296 4.475 4.340 -0.268 0.000 0.238 64 L C 0.038 176.701 176.870 -0.345 0.000 1.143 64 L CA -0.194 54.665 54.840 0.031 0.000 0.937 64 L CB 0.204 42.102 42.059 -0.267 0.000 1.225 64 L HN 0.418 nan 8.230 nan 0.000 0.507 65 W N 1.026 122.301 121.300 -0.042 0.000 2.656 65 W HA 0.339 4.844 4.660 -0.257 0.000 0.327 65 W C -0.262 176.160 176.519 -0.161 0.000 1.041 65 W CA -0.961 56.318 57.345 -0.111 0.000 1.229 65 W CB 1.508 30.974 29.460 0.010 0.000 1.397 65 W HN -0.076 nan 8.180 nan 0.000 0.479 66 N N 2.301 120.980 118.700 -0.036 0.000 2.441 66 N HA -0.080 4.499 4.740 -0.268 0.000 0.251 66 N C -0.129 175.393 175.510 0.020 0.000 1.242 66 N CA 0.560 53.567 53.050 -0.072 0.000 0.898 66 N CB 0.399 38.819 38.487 -0.113 0.000 1.100 66 N HN 0.239 nan 8.380 nan 0.000 0.443 67 N N 1.443 120.144 118.700 0.003 0.000 2.976 67 N HA 0.009 4.588 4.740 -0.268 0.000 0.255 67 N C -1.294 174.215 175.510 -0.001 0.000 1.312 67 N CA -0.377 52.677 53.050 0.007 0.000 0.897 67 N CB -0.123 38.370 38.487 0.010 0.000 1.184 67 N HN 0.364 nan 8.380 nan 0.000 0.497 68 D N 2.438 122.836 120.400 -0.002 0.000 3.783 68 D HA -0.261 4.218 4.640 -0.268 0.000 0.188 68 D C 0.113 176.410 176.300 -0.004 0.000 1.235 68 D CA 1.576 55.573 54.000 -0.004 0.000 0.815 68 D CB -0.606 40.192 40.800 -0.003 0.000 0.923 68 D HN 0.918 nan 8.370 nan 0.000 0.462 69 N N -1.027 117.669 118.700 -0.007 0.000 2.912 69 N HA -0.168 4.411 4.740 -0.268 0.000 0.175 69 N C 0.458 175.969 175.510 0.001 0.000 1.526 69 N CA 1.104 54.153 53.050 -0.002 0.000 2.024 69 N CB -0.812 37.677 38.487 0.002 0.000 1.080 69 N HN 0.552 nan 8.380 nan 0.000 0.691 70 K N 1.604 122.005 120.400 0.002 0.000 2.090 70 K HA 0.651 4.810 4.320 -0.268 0.000 0.250 70 K C 0.209 176.801 176.600 -0.014 0.000 1.004 70 K CA 0.613 56.906 56.287 0.011 0.000 0.919 70 K CB 0.715 33.229 32.500 0.023 0.000 1.045 70 K HN 0.317 nan 8.250 nan 0.000 0.471 71 T N -2.814 111.744 114.554 0.007 0.000 2.876 71 T HA 0.521 4.710 4.350 -0.268 0.000 0.289 71 T C -0.832 173.895 174.700 0.045 0.000 1.014 71 T CA -0.367 61.679 62.100 -0.088 0.000 0.986 71 T CB 0.174 69.015 68.868 -0.045 0.000 1.021 71 T HN 1.081 nan 8.240 nan 0.000 0.458 72 W N 1.488 122.808 121.300 0.033 0.000 6.010 72 W HA -0.102 4.390 4.660 -0.279 0.000 0.428 72 W C 0.233 176.779 176.519 0.045 0.000 1.718 72 W CA 0.878 58.240 57.345 0.028 0.000 1.002 72 W CB -1.592 27.872 29.460 0.006 0.000 2.937 72 W HN 1.000 nan 8.180 nan 0.000 1.351 73 D N -0.362 120.144 120.400 0.176 0.000 2.318 73 D HA 0.049 4.528 4.640 -0.268 0.000 0.294 73 D C 0.613 176.985 176.300 0.120 0.000 1.091 73 D CA 0.823 54.900 54.000 0.128 0.000 0.883 73 D CB 0.515 41.362 40.800 0.078 0.000 1.545 73 D HN -0.120 nan 8.370 nan 0.000 0.513 74 K N 1.077 121.575 120.400 0.163 0.000 2.318 74 K HA 0.420 4.579 4.320 -0.268 0.000 0.249 74 K C -0.510 176.247 176.600 0.261 0.000 0.942 74 K CA -0.720 55.652 56.287 0.142 0.000 0.808 74 K CB 1.861 34.399 32.500 0.063 0.000 1.189 74 K HN 0.174 nan 8.250 nan 0.000 0.428 75 N N -1.530 117.256 118.700 0.143 0.000 2.459 75 N HA 0.136 4.715 4.740 -0.268 0.000 0.288 75 N C 1.064 176.566 175.510 -0.013 0.000 1.186 75 N CA -0.778 52.386 53.050 0.191 0.000 0.917 75 N CB 0.324 38.862 38.487 0.085 0.000 1.219 75 N HN 0.181 nan 8.380 nan 0.000 0.525 76 V N -3.259 116.691 119.914 0.061 0.000 2.428 76 V HA -0.270 3.689 4.120 -0.268 0.000 0.255 76 V C 2.557 178.451 176.094 -0.334 0.000 1.080 76 V CA 2.577 64.813 62.300 -0.106 0.000 1.083 76 V CB -2.267 29.600 31.823 0.074 0.000 0.665 76 V HN 0.861 nan 8.190 nan 0.000 0.461 77 K N 0.800 120.913 120.400 -0.478 0.000 1.973 77 K HA -0.210 3.949 4.320 -0.268 0.000 0.210 77 K C 1.828 178.264 176.600 -0.274 0.000 1.045 77 K CA 1.763 57.696 56.287 -0.590 0.000 0.937 77 K CB -1.497 30.718 32.500 -0.476 0.000 0.721 77 K HN 0.537 nan 8.250 nan 0.000 0.438 78 D N 0.421 120.693 120.400 -0.214 0.000 2.218 78 D HA -0.156 4.324 4.640 -0.268 0.000 0.194 78 D C 1.183 177.326 176.300 -0.262 0.000 1.007 78 D CA 1.472 55.364 54.000 -0.180 0.000 0.879 78 D CB -0.130 40.591 40.800 -0.132 0.000 0.918 78 D HN 0.449 nan 8.370 nan 0.000 0.449 79 L N -0.142 120.821 121.223 -0.434 0.000 2.928 79 L HA 0.199 4.379 4.340 -0.268 0.000 0.246 79 L C -0.111 176.355 176.870 -0.674 0.000 1.239 79 L CA -0.416 53.998 54.840 -0.709 0.000 1.035 79 L CB -0.409 40.869 42.059 -1.301 0.000 1.360 79 L HN -0.169 nan 8.230 nan 0.000 0.529 80 N N 0.495 119.034 118.700 -0.268 0.000 2.730 80 N HA -0.258 4.321 4.740 -0.268 0.000 0.266 80 N C -0.443 175.102 175.510 0.058 0.000 0.949 80 N CA 0.785 53.826 53.050 -0.014 0.000 0.829 80 N CB -0.634 37.844 38.487 -0.015 0.000 0.916 80 N HN 0.240 nan 8.380 nan 0.000 0.558 81 Y N 0.185 120.504 120.300 0.032 0.000 2.436 81 Y HA 0.474 4.865 4.550 -0.264 0.000 0.336 81 Y C 1.185 177.166 175.900 0.134 0.000 1.318 81 Y CA -1.129 56.954 58.100 -0.028 0.000 1.493 81 Y CB 0.733 39.044 38.460 -0.249 0.000 1.547 81 Y HN 0.093 nan 8.280 nan 0.000 0.549 82 E N 0.236 120.581 120.200 0.242 0.000 2.244 82 E HA 0.566 4.755 4.350 -0.268 0.000 0.266 82 E C -1.638 175.023 176.600 0.102 0.000 0.914 82 E CA -0.854 55.626 56.400 0.134 0.000 0.794 82 E CB 2.106 31.822 29.700 0.026 0.000 1.210 82 E HN 0.213 nan 8.360 nan 0.000 0.414 83 L N 1.959 123.201 121.223 0.032 0.000 2.365 83 L HA 0.446 4.625 4.340 -0.268 0.000 0.273 83 L C -1.291 175.496 176.870 -0.139 0.000 1.000 83 L CA -0.652 54.144 54.840 -0.073 0.000 0.819 83 L CB 1.634 43.576 42.059 -0.195 0.000 1.284 83 L HN 0.378 nan 8.230 nan 0.000 0.418 84 L N 4.586 125.721 121.223 -0.147 0.000 2.372 84 L HA 0.647 4.826 4.340 -0.268 0.000 0.273 84 L C -1.261 175.500 176.870 -0.182 0.000 0.989 84 L CA -0.150 54.600 54.840 -0.150 0.000 0.841 84 L CB 0.855 42.841 42.059 -0.121 0.000 1.225 84 L HN 0.276 nan 8.230 nan 0.000 0.414 85 I N 5.862 126.341 120.570 -0.152 0.000 2.353 85 I HA 0.537 4.547 4.170 -0.268 0.000 0.293 85 I C -0.084 176.081 176.117 0.080 0.000 0.992 85 I CA -0.598 60.654 61.300 -0.079 0.000 1.268 85 I CB 1.502 39.438 38.000 -0.107 0.000 1.387 85 I HN 0.370 nan 8.210 nan 0.000 0.478 86 V N 4.345 124.288 119.914 0.048 0.000 2.841 86 V HA 0.310 4.269 4.120 -0.268 0.000 0.310 86 V C 0.013 176.163 176.094 0.092 0.000 1.090 86 V CA -0.670 61.634 62.300 0.007 0.000 0.930 86 V CB 2.373 34.030 31.823 -0.276 0.000 1.014 86 V HN 0.784 nan 8.190 nan 0.000 0.425 87 S N 3.694 119.394 115.700 -0.000 0.000 2.921 87 S HA 0.258 4.568 4.470 -0.268 0.000 0.244 87 S C -0.069 174.514 174.600 -0.028 0.000 1.291 87 S CA -0.585 57.621 58.200 0.010 0.000 1.010 87 S CB -0.187 62.880 63.200 -0.221 0.000 1.255 87 S HN 0.628 nan 8.310 nan 0.000 0.492 88 Q N 3.628 123.464 119.800 0.059 0.000 2.348 88 Q HA 0.103 4.282 4.340 -0.268 0.000 0.251 88 Q C 0.713 176.693 176.000 -0.033 0.000 1.113 88 Q CA -0.117 55.661 55.803 -0.042 0.000 0.902 88 Q CB 0.244 28.996 28.738 0.023 0.000 1.333 88 Q HN 0.888 nan 8.270 nan 0.000 0.457 89 F N 1.144 121.049 119.950 -0.075 0.000 2.558 89 F HA -0.025 4.355 4.527 -0.246 0.000 0.298 89 F C 1.772 177.513 175.800 -0.098 0.000 1.119 89 F CA 0.903 58.878 58.000 -0.041 0.000 1.451 89 F CB -0.587 38.318 39.000 -0.158 0.000 1.091 89 F HN 0.359 nan 8.300 nan 0.000 0.563 90 T N -1.398 112.628 114.554 -0.880 0.000 3.113 90 T HA -0.020 4.169 4.350 -0.268 0.000 0.263 90 T C 1.783 176.429 174.700 -0.090 0.000 1.143 90 T CA 0.857 62.575 62.100 -0.637 0.000 1.090 90 T CB -0.863 67.560 68.868 -0.742 0.000 0.922 90 T HN 0.520 nan 8.240 nan 0.000 0.521 91 L N -0.919 120.244 121.223 -0.101 0.000 2.362 91 L HA 0.178 4.357 4.340 -0.268 0.000 0.219 91 L C 1.201 177.970 176.870 -0.168 0.000 1.134 91 L CA 0.897 55.661 54.840 -0.128 0.000 0.807 91 L CB -0.222 41.719 42.059 -0.197 0.000 0.927 91 L HN 0.290 nan 8.230 nan 0.000 0.447 92 F N -0.742 119.335 119.950 0.211 0.000 2.641 92 F HA 0.250 4.632 4.527 -0.241 0.000 0.302 92 F C 1.620 177.632 175.800 0.353 0.000 1.098 92 F CA -0.614 57.539 58.000 0.256 0.000 1.318 92 F CB -0.175 38.968 39.000 0.237 0.000 1.035 92 F HN -0.143 nan 8.300 nan 0.000 0.551 93 G N 1.330 110.480 108.800 0.583 0.000 2.363 93 G HA2 -0.087 3.712 3.960 -0.268 0.000 0.285 93 G HA3 -0.087 3.712 3.960 -0.268 0.000 0.285 93 G C 0.023 175.037 174.900 0.189 0.000 1.084 93 G CA -0.259 45.123 45.100 0.470 0.000 1.216 93 G HN 0.288 nan 8.290 nan 0.000 0.429 94 N N 1.046 119.824 118.700 0.129 0.000 2.483 94 N HA 0.234 4.813 4.740 -0.268 0.000 0.264 94 N C 1.226 176.741 175.510 0.008 0.000 1.197 94 N CA 0.706 53.804 53.050 0.080 0.000 0.927 94 N CB 0.748 39.289 38.487 0.091 0.000 1.065 94 N HN 0.337 nan 8.380 nan 0.000 0.461 95 T N -0.715 113.846 114.554 0.012 0.000 3.332 95 T HA 0.271 4.460 4.350 -0.268 0.000 0.304 95 T C 0.762 175.459 174.700 -0.006 0.000 0.971 95 T CA -0.382 61.712 62.100 -0.010 0.000 0.954 95 T CB -0.107 68.756 68.868 -0.008 0.000 1.175 95 T HN 0.385 nan 8.240 nan 0.000 0.519 96 K N 1.600 122.003 120.400 0.004 0.000 2.076 96 K HA 0.181 4.340 4.320 -0.268 0.000 0.204 96 K C 2.704 179.304 176.600 -0.000 0.000 1.051 96 K CA 1.337 57.626 56.287 0.003 0.000 0.949 96 K CB -0.354 32.152 32.500 0.011 0.000 0.726 96 K HN 0.451 nan 8.250 nan 0.000 0.443 97 K N 1.309 121.710 120.400 0.001 0.000 1.974 97 K HA -0.098 4.062 4.320 -0.268 0.000 0.231 97 K C 1.443 178.038 176.600 -0.008 0.000 1.035 97 K CA 1.941 58.227 56.287 -0.002 0.000 1.044 97 K CB -1.584 30.916 32.500 -0.001 0.000 0.738 97 K HN 0.415 nan 8.250 nan 0.000 0.447 98 G N -1.586 107.205 108.800 -0.015 0.000 3.212 98 G HA2 0.378 4.177 3.960 -0.268 0.000 0.188 98 G HA3 0.378 4.177 3.960 -0.268 0.000 0.188 98 G C -0.025 174.864 174.900 -0.018 0.000 1.254 98 G CA 0.146 45.237 45.100 -0.015 0.000 0.957 98 G HN 0.393 nan 8.290 nan 0.000 0.596 99 N N 0.044 118.734 118.700 -0.017 0.000 2.276 99 N HA 0.111 4.691 4.740 -0.268 0.000 0.212 99 N C -0.237 175.261 175.510 -0.021 0.000 1.127 99 N CA 0.178 53.219 53.050 -0.016 0.000 0.834 99 N CB 0.652 39.133 38.487 -0.011 0.000 1.014 99 N HN 0.389 nan 8.380 nan 0.000 0.491 100 K N 1.470 121.847 120.400 -0.037 0.000 2.572 100 K HA 0.361 4.520 4.320 -0.268 0.000 0.244 100 K C -2.733 173.792 176.600 -0.125 0.000 0.965 100 K CA -1.517 54.737 56.287 -0.055 0.000 0.943 100 K CB 1.283 33.758 32.500 -0.043 0.000 1.154 100 K HN -0.195 nan 8.250 nan 0.000 0.447 101 P HA 0.025 nan 4.420 nan 0.000 0.267 101 P C -1.319 175.578 177.300 -0.672 0.000 1.200 101 P CA -0.027 62.883 63.100 -0.317 0.000 0.772 101 P CB 0.543 32.115 31.700 -0.212 0.000 0.855 102 D N -0.067 119.995 120.400 -0.563 0.000 2.505 102 D HA 0.353 4.832 4.640 -0.268 0.000 0.249 102 D C -0.993 175.036 176.300 -0.453 0.000 1.082 102 D CA -0.693 52.923 54.000 -0.639 0.000 0.839 102 D CB 0.634 41.294 40.800 -0.233 0.000 1.317 102 D HN 0.085 nan 8.370 nan 0.000 0.497 103 F N 0.911 120.804 119.950 -0.094 0.000 2.837 103 F HA 0.287 4.652 4.527 -0.271 0.000 0.298 103 F C 1.061 176.788 175.800 -0.121 0.000 1.161 103 F CA -0.613 57.387 58.000 0.000 0.000 1.353 103 F CB -0.497 38.546 39.000 0.072 0.000 0.951 103 F HN 0.545 nan 8.300 nan 0.000 0.508 104 H N -0.823 118.299 119.070 0.086 0.000 2.521 104 H HA -0.044 4.353 4.556 -0.266 0.000 0.286 104 H C 1.766 177.072 175.328 -0.037 0.000 1.034 104 H CA 0.830 56.888 56.048 0.016 0.000 1.278 104 H CB 0.285 30.042 29.762 -0.007 0.000 1.386 104 H HN 0.162 nan 8.280 nan 0.000 0.567 105 L N 0.101 121.366 121.223 0.069 0.000 2.554 105 L HA 0.191 4.370 4.340 -0.268 0.000 0.226 105 L C 0.898 177.503 176.870 -0.442 0.000 1.137 105 L CA 0.213 54.961 54.840 -0.154 0.000 0.863 105 L CB -0.292 41.761 42.059 -0.010 0.000 0.985 105 L HN 0.135 nan 8.230 nan 0.000 0.451 106 A N -0.353 122.366 122.820 -0.169 0.000 2.301 106 A HA 0.316 4.476 4.320 -0.268 0.000 0.312 106 A C 0.378 177.869 177.584 -0.154 0.000 1.182 106 A CA -0.565 51.374 52.037 -0.164 0.000 0.826 106 A CB 0.378 19.495 19.000 0.196 0.000 1.134 106 A HN 0.053 nan 8.150 nan 0.000 0.501 107 K N 1.649 121.957 120.400 -0.153 0.000 2.485 107 K HA -0.022 4.138 4.320 -0.268 0.000 0.277 107 K C 0.313 176.896 176.600 -0.028 0.000 0.990 107 K CA -0.003 56.230 56.287 -0.091 0.000 0.994 107 K CB 0.428 32.894 32.500 -0.057 0.000 0.906 107 K HN 0.831 nan 8.250 nan 0.000 0.488 108 E N 5.183 125.365 120.200 -0.031 0.000 2.465 108 E HA -0.055 4.135 4.350 -0.268 0.000 0.260 108 E C -1.940 174.689 176.600 0.048 0.000 0.980 108 E CA -1.248 55.145 56.400 -0.012 0.000 0.927 108 E CB 0.871 30.565 29.700 -0.010 0.000 0.934 108 E HN 0.344 nan 8.360 nan 0.000 0.459 109 P HA -0.157 nan 4.420 nan 0.000 0.217 109 P C 0.842 178.242 177.300 0.167 0.000 1.148 109 P CA 1.296 64.521 63.100 0.207 0.000 0.828 109 P CB 0.237 32.028 31.700 0.151 0.000 0.783 110 N N -0.469 118.275 118.700 0.073 0.000 2.092 110 N HA -0.121 4.458 4.740 -0.268 0.000 0.189 110 N C 1.624 177.142 175.510 0.013 0.000 1.040 110 N CA 1.196 54.261 53.050 0.025 0.000 0.845 110 N CB -0.255 38.246 38.487 0.023 0.000 1.017 110 N HN 0.279 nan 8.380 nan 0.000 0.426 111 E N 1.442 121.664 120.200 0.037 0.000 2.110 111 E HA -0.097 4.093 4.350 -0.268 0.000 0.193 111 E C 2.049 178.709 176.600 0.101 0.000 0.988 111 E CA 0.947 57.382 56.400 0.059 0.000 0.804 111 E CB -0.124 29.602 29.700 0.042 0.000 0.745 111 E HN 0.316 nan 8.360 nan 0.000 0.458 112 A N 1.749 124.636 122.820 0.112 0.000 1.849 112 A HA -0.233 3.926 4.320 -0.268 0.000 0.217 112 A C 2.260 179.898 177.584 0.090 0.000 1.202 112 A CA 1.704 53.869 52.037 0.213 0.000 0.629 112 A CB -0.932 18.293 19.000 0.375 0.000 0.834 112 A HN 0.292 nan 8.150 nan 0.000 0.447 113 L N 0.165 121.168 121.223 -0.367 0.000 2.089 113 L HA -0.201 3.978 4.340 -0.268 0.000 0.213 113 L C 2.216 178.956 176.870 -0.218 0.000 1.079 113 L CA 2.003 56.301 54.840 -0.902 0.000 0.758 113 L CB -0.460 40.997 42.059 -1.003 0.000 0.891 113 L HN 0.498 nan 8.230 nan 0.000 0.433 114 I N -1.718 118.825 120.570 -0.044 0.000 2.179 114 I HA -0.306 3.703 4.170 -0.268 0.000 0.242 114 I C 2.380 178.604 176.117 0.178 0.000 1.088 114 I CA 1.680 63.018 61.300 0.064 0.000 1.357 114 I CB -0.537 37.508 38.000 0.074 0.000 1.051 114 I HN 0.240 nan 8.210 nan 0.000 0.409 115 F N 0.659 120.673 119.950 0.106 0.000 2.134 115 F HA -0.297 4.067 4.527 -0.272 0.000 0.299 115 F C 2.615 178.552 175.800 0.228 0.000 1.097 115 F CA 1.602 59.714 58.000 0.186 0.000 1.264 115 F CB -0.346 38.771 39.000 0.195 0.000 1.001 115 F HN -0.023 nan 8.300 nan 0.000 0.479 116 Y N 1.100 121.546 120.300 0.244 0.000 2.049 116 Y HA -0.378 4.008 4.550 -0.274 0.000 0.277 116 Y C 2.351 178.306 175.900 0.092 0.000 1.143 116 Y CA 2.208 60.419 58.100 0.185 0.000 1.115 116 Y CB -0.884 37.695 38.460 0.199 0.000 0.975 116 Y HN 0.011 nan 8.280 nan 0.000 0.487 117 N N 0.561 119.350 118.700 0.149 0.000 2.055 117 N HA -0.275 4.304 4.740 -0.268 0.000 0.200 117 N C 1.647 177.139 175.510 -0.029 0.000 1.037 117 N CA 2.491 55.558 53.050 0.028 0.000 0.881 117 N CB -0.452 38.059 38.487 0.041 0.000 1.075 117 N HN 0.364 nan 8.380 nan 0.000 0.470 118 K N 0.094 120.486 120.400 -0.013 0.000 2.127 118 K HA -0.169 3.991 4.320 -0.268 0.000 0.208 118 K C 2.138 178.775 176.600 0.062 0.000 1.047 118 K CA 1.221 57.495 56.287 -0.020 0.000 0.927 118 K CB -0.431 32.029 32.500 -0.067 0.000 0.716 118 K HN 0.295 nan 8.250 nan 0.000 0.450 119 I N 0.995 121.555 120.570 -0.017 0.000 2.226 119 I HA -0.280 3.729 4.170 -0.268 0.000 0.245 119 I C 2.165 178.285 176.117 0.004 0.000 1.100 119 I CA 0.800 62.055 61.300 -0.074 0.000 1.374 119 I CB -0.251 37.660 38.000 -0.149 0.000 1.057 119 I HN 0.079 nan 8.210 nan 0.000 0.413 120 I N 0.946 121.494 120.570 -0.035 0.000 2.151 120 I HA -0.314 3.695 4.170 -0.268 0.000 0.243 120 I C 2.140 178.310 176.117 0.087 0.000 1.080 120 I CA 1.764 63.082 61.300 0.029 0.000 1.339 120 I CB -1.530 36.385 38.000 -0.142 0.000 1.039 120 I HN 0.266 nan 8.210 nan 0.000 0.409 121 D N 0.393 120.818 120.400 0.042 0.000 2.123 121 D HA -0.228 4.252 4.640 -0.268 0.000 0.196 121 D C 2.167 178.514 176.300 0.078 0.000 0.992 121 D CA 1.307 55.331 54.000 0.040 0.000 0.833 121 D CB -0.206 40.594 40.800 0.001 0.000 0.954 121 D HN 0.385 nan 8.370 nan 0.000 0.455 122 E N -0.624 119.643 120.200 0.112 0.000 2.158 122 E HA -0.069 4.121 4.350 -0.268 0.000 0.191 122 E C 1.604 178.253 176.600 0.081 0.000 0.982 122 E CA 0.370 56.842 56.400 0.120 0.000 0.823 122 E CB -0.311 29.549 29.700 0.267 0.000 0.766 122 E HN 0.098 nan 8.360 nan 0.000 0.468 123 F N 1.267 121.238 119.950 0.035 0.000 2.202 123 F HA -0.120 4.245 4.527 -0.271 0.000 0.301 123 F C 1.915 177.747 175.800 0.055 0.000 1.082 123 F CA 1.337 59.357 58.000 0.033 0.000 1.313 123 F CB -0.093 38.904 39.000 -0.006 0.000 1.024 123 F HN 0.039 nan 8.300 nan 0.000 0.495 124 K N -0.164 120.367 120.400 0.219 0.000 2.029 124 K HA -0.081 4.078 4.320 -0.268 0.000 0.205 124 K C 1.989 178.648 176.600 0.099 0.000 1.042 124 K CA 0.776 57.131 56.287 0.113 0.000 0.949 124 K CB -0.255 32.275 32.500 0.050 0.000 0.740 124 K HN 0.009 nan 8.250 nan 0.000 0.442 125 K N 1.066 121.515 120.400 0.081 0.000 2.184 125 K HA -0.305 3.854 4.320 -0.268 0.000 0.210 125 K C 2.219 178.873 176.600 0.089 0.000 1.048 125 K CA 1.899 58.227 56.287 0.068 0.000 0.931 125 K CB -0.092 32.443 32.500 0.058 0.000 0.718 125 K HN 0.257 nan 8.250 nan 0.000 0.465 126 Q N -1.741 118.133 119.800 0.125 0.000 2.226 126 Q HA -0.069 4.110 4.340 -0.268 0.000 0.199 126 Q C 1.547 177.673 176.000 0.210 0.000 0.945 126 Q CA 0.684 56.567 55.803 0.132 0.000 0.861 126 Q CB 0.109 28.905 28.738 0.098 0.000 0.953 126 Q HN 0.289 nan 8.270 nan 0.000 0.490 127 Y N 0.512 120.865 120.300 0.089 0.000 2.414 127 Y HA 0.245 4.633 4.550 -0.270 0.000 0.248 127 Y C -0.068 175.855 175.900 0.039 0.000 1.054 127 Y CA 0.610 58.751 58.100 0.069 0.000 1.156 127 Y CB 0.206 38.721 38.460 0.092 0.000 1.051 127 Y HN 0.037 nan 8.280 nan 0.000 0.485 128 N N 0.253 118.884 118.700 -0.116 0.000 2.516 128 N HA 0.086 4.665 4.740 -0.268 0.000 0.268 128 N C -0.758 174.609 175.510 -0.238 0.000 1.096 128 N CA 0.140 53.038 53.050 -0.254 0.000 0.954 128 N CB 0.789 39.001 38.487 -0.459 0.000 1.676 128 N HN 0.323 nan 8.380 nan 0.000 0.490 129 D N 1.384 121.708 120.400 -0.127 0.000 2.347 129 D HA -0.065 4.415 4.640 -0.268 0.000 0.215 129 D C 0.465 176.695 176.300 -0.117 0.000 0.976 129 D CA 0.784 54.728 54.000 -0.093 0.000 0.884 129 D CB 0.145 40.919 40.800 -0.044 0.000 0.915 129 D HN 0.700 nan 8.370 nan 0.000 0.526 130 D N -0.569 119.739 120.400 -0.153 0.000 2.347 130 D HA -0.029 4.451 4.640 -0.268 0.000 0.213 130 D C 1.406 177.602 176.300 -0.173 0.000 0.985 130 D CA 0.553 54.473 54.000 -0.135 0.000 0.879 130 D CB 0.209 40.940 40.800 -0.115 0.000 0.919 130 D HN -0.114 nan 8.370 nan 0.000 0.526 131 K N -0.061 120.166 120.400 -0.288 0.000 2.404 131 K HA 0.145 4.304 4.320 -0.268 0.000 0.194 131 K C -0.058 176.429 176.600 -0.188 0.000 1.023 131 K CA 0.048 56.135 56.287 -0.333 0.000 1.094 131 K CB 0.990 32.953 32.500 -0.895 0.000 0.841 131 K HN 0.237 nan 8.250 nan 0.000 0.523 132 I N 1.695 122.171 120.570 -0.156 0.000 2.378 132 I HA 0.278 4.288 4.170 -0.268 0.000 0.291 132 I C 0.367 176.423 176.117 -0.102 0.000 0.992 132 I CA -0.871 60.347 61.300 -0.136 0.000 1.154 132 I CB 0.965 38.892 38.000 -0.123 0.000 1.315 132 I HN -0.200 nan 8.210 nan 0.000 0.448 133 K N 6.391 126.729 120.400 -0.103 0.000 2.267 133 K HA 0.964 5.124 4.320 -0.268 0.000 0.246 133 K C -0.695 175.881 176.600 -0.039 0.000 0.954 133 K CA -0.545 55.704 56.287 -0.062 0.000 0.824 133 K CB 2.627 35.093 32.500 -0.057 0.000 1.167 133 K HN 0.749 nan 8.250 nan 0.000 0.431 134 I N -2.470 118.111 120.570 0.019 0.000 3.457 134 I HA 0.924 4.933 4.170 -0.268 0.000 0.307 134 I C 0.395 176.568 176.117 0.093 0.000 1.138 134 I CA -1.230 60.138 61.300 0.113 0.000 0.974 134 I CB 2.236 40.354 38.000 0.197 0.000 1.324 134 I HN 0.712 nan 8.210 nan 0.000 0.485 135 G N 0.530 109.410 108.800 0.134 0.000 3.013 135 G HA2 0.550 4.349 3.960 -0.268 0.000 0.278 135 G HA3 0.550 4.349 3.960 -0.268 0.000 0.278 135 G C -1.255 173.694 174.900 0.082 0.000 1.353 135 G CA -0.788 44.345 45.100 0.055 0.000 1.043 135 G HN 0.405 nan 8.290 nan 0.000 0.523 136 K N 0.623 121.050 120.400 0.044 0.000 2.285 136 K HA 0.238 4.398 4.320 -0.268 0.000 0.286 136 K C 0.607 177.241 176.600 0.058 0.000 1.072 136 K CA -0.977 55.355 56.287 0.074 0.000 0.913 136 K CB 1.038 33.573 32.500 0.057 0.000 1.067 136 K HN 0.418 nan 8.250 nan 0.000 0.479 137 F N 2.255 122.165 119.950 -0.066 0.000 2.043 137 F HA -0.181 4.188 4.527 -0.264 0.000 0.297 137 F C 1.658 177.404 175.800 -0.089 0.000 1.121 137 F CA 2.423 60.329 58.000 -0.157 0.000 1.199 137 F CB -0.094 38.811 39.000 -0.159 0.000 0.968 137 F HN 0.616 nan 8.300 nan 0.000 0.478 138 G N 0.332 109.122 108.800 -0.017 0.000 2.985 138 G HA2 0.044 3.844 3.960 -0.268 0.000 0.209 138 G HA3 0.044 3.844 3.960 -0.268 0.000 0.209 138 G C 0.072 174.934 174.900 -0.063 0.000 1.165 138 G CA -0.271 44.759 45.100 -0.117 0.000 0.776 138 G HN 0.318 nan 8.290 nan 0.000 0.541 139 N N -0.425 118.251 118.700 -0.041 0.000 2.404 139 N HA 0.212 4.791 4.740 -0.268 0.000 0.297 139 N C -1.215 174.309 175.510 0.024 0.000 1.163 139 N CA -0.740 52.325 53.050 0.026 0.000 0.864 139 N CB 1.462 39.978 38.487 0.047 0.000 1.247 139 N HN 0.034 nan 8.380 nan 0.000 0.510 140 Y N 1.209 121.497 120.300 -0.019 0.000 2.712 140 Y HA 0.013 4.405 4.550 -0.263 0.000 0.333 140 Y C -0.219 175.673 175.900 -0.014 0.000 1.225 140 Y CA 0.779 58.869 58.100 -0.017 0.000 1.499 140 Y CB 0.282 38.738 38.460 -0.006 0.000 1.288 140 Y HN 0.341 nan 8.280 nan 0.000 0.575 141 M N 5.497 124.513 119.600 -0.974 0.000 2.457 141 M HA 0.234 4.554 4.480 -0.268 0.000 0.300 141 M C -1.279 174.577 176.300 -0.741 0.000 1.141 141 M CA -0.755 54.174 55.300 -0.618 0.000 0.901 141 M CB 2.246 34.661 32.600 -0.308 0.000 1.687 141 M HN 0.654 nan 8.290 nan 0.000 0.449 142 N N 2.482 120.969 118.700 -0.355 0.000 2.417 142 N HA 0.690 5.270 4.740 -0.268 0.000 0.274 142 N C -1.816 173.636 175.510 -0.096 0.000 0.987 142 N CA -0.373 52.577 53.050 -0.166 0.000 0.912 142 N CB 1.068 39.537 38.487 -0.030 0.000 1.177 142 N HN 0.539 nan 8.380 nan 0.000 0.490 143 I N 1.837 122.372 120.570 -0.058 0.000 2.476 143 I HA 0.270 4.280 4.170 -0.268 0.000 0.281 143 I C -0.833 175.287 176.117 0.005 0.000 1.040 143 I CA -0.870 60.414 61.300 -0.026 0.000 1.094 143 I CB 1.541 39.533 38.000 -0.014 0.000 1.219 143 I HN 0.313 nan 8.210 nan 0.000 0.450 144 D N 5.668 126.069 120.400 0.002 0.000 2.351 144 D HA 0.354 4.833 4.640 -0.268 0.000 0.251 144 D C -0.443 175.866 176.300 0.014 0.000 1.137 144 D CA 0.225 54.232 54.000 0.011 0.000 0.879 144 D CB 2.152 42.956 40.800 0.006 0.000 1.181 144 D HN 0.089 nan 8.370 nan 0.000 0.448 145 V N 2.439 122.369 119.914 0.027 0.000 2.577 145 V HA 0.221 4.180 4.120 -0.268 0.000 0.303 145 V C 0.037 176.147 176.094 0.026 0.000 1.042 145 V CA -0.656 61.665 62.300 0.034 0.000 0.872 145 V CB 2.324 34.194 31.823 0.078 0.000 0.998 145 V HN 0.469 nan 8.190 nan 0.000 0.423 146 T N 4.690 119.254 114.554 0.016 0.000 2.891 146 T HA 0.259 4.449 4.350 -0.268 0.000 0.315 146 T C 0.217 174.925 174.700 0.013 0.000 1.054 146 T CA -0.317 61.790 62.100 0.011 0.000 0.958 146 T CB -0.349 68.521 68.868 0.003 0.000 1.008 146 T HN 0.517 nan 8.240 nan 0.000 0.521 147 N N 3.783 122.492 118.700 0.015 0.000 2.416 147 N HA 0.024 4.603 4.740 -0.268 0.000 0.265 147 N C -0.376 175.134 175.510 0.001 0.000 1.195 147 N CA -0.079 52.978 53.050 0.012 0.000 0.943 147 N CB 0.781 39.276 38.487 0.014 0.000 1.115 147 N HN 0.557 nan 8.380 nan 0.000 0.481 148 D N 1.873 122.270 120.400 -0.006 0.000 2.339 148 D HA 0.382 4.862 4.640 -0.268 0.000 0.241 148 D C 1.124 177.396 176.300 -0.047 0.000 1.183 148 D CA 0.366 54.357 54.000 -0.015 0.000 0.859 148 D CB 0.306 41.110 40.800 0.006 0.000 1.067 148 D HN 0.731 nan 8.370 nan 0.000 0.484 149 G N 4.598 113.376 108.800 -0.036 0.000 3.141 149 G HA2 -0.168 3.632 3.960 -0.268 0.000 0.205 149 G HA3 -0.168 3.632 3.960 -0.268 0.000 0.205 149 G C -1.862 173.029 174.900 -0.015 0.000 1.924 149 G CA -0.147 44.928 45.100 -0.042 0.000 1.573 149 G HN 0.661 nan 8.290 nan 0.000 0.591 150 P HA 0.751 nan 4.420 nan 0.000 0.280 150 P C -1.093 176.206 177.300 -0.003 0.000 1.272 150 P CA -0.546 62.548 63.100 -0.010 0.000 0.819 150 P CB 1.963 33.663 31.700 -0.000 0.000 1.122 151 V N 0.442 120.348 119.914 -0.014 0.000 2.447 151 V HA 0.321 4.281 4.120 -0.268 0.000 0.292 151 V C -0.241 175.867 176.094 0.022 0.000 1.021 151 V CA -0.389 61.924 62.300 0.022 0.000 0.850 151 V CB 1.447 33.270 31.823 -0.001 0.000 1.005 151 V HN 0.662 nan 8.190 nan 0.000 0.426 152 T N 6.075 120.652 114.554 0.038 0.000 2.823 152 T HA 0.740 4.929 4.350 -0.268 0.000 0.279 152 T C -0.476 174.252 174.700 0.047 0.000 0.998 152 T CA -0.442 61.682 62.100 0.040 0.000 0.994 152 T CB 1.649 70.534 68.868 0.027 0.000 0.960 152 T HN 0.360 nan 8.240 nan 0.000 0.448 153 I N 2.849 123.459 120.570 0.066 0.000 2.610 153 I HA 0.320 4.329 4.170 -0.268 0.000 0.289 153 I C -1.541 174.643 176.117 0.111 0.000 1.163 153 I CA -0.812 60.529 61.300 0.068 0.000 1.044 153 I CB 2.302 40.324 38.000 0.036 0.000 1.251 153 I HN 0.712 nan 8.210 nan 0.000 0.424 154 Y N 7.221 127.520 120.300 -0.002 0.000 2.409 154 Y HA 0.738 5.097 4.550 -0.319 0.000 0.343 154 Y C -1.153 174.755 175.900 0.013 0.000 0.973 154 Y CA -0.562 57.538 58.100 0.000 0.000 1.064 154 Y CB 1.694 40.140 38.460 -0.023 0.000 1.207 154 Y HN 0.419 nan 8.280 nan 0.000 0.452 155 I N 5.207 125.423 120.570 -0.590 0.000 2.619 155 I HA 0.253 4.262 4.170 -0.268 0.000 0.292 155 I C -1.576 174.127 176.117 -0.689 0.000 1.100 155 I CA -0.778 60.316 61.300 -0.344 0.000 1.043 155 I CB 2.096 40.041 38.000 -0.091 0.000 1.239 155 I HN 0.548 nan 8.210 nan 0.000 0.420 156 D N 3.621 123.850 120.400 -0.285 0.000 2.440 156 D HA 0.172 4.651 4.640 -0.268 0.000 0.239 156 D C 1.030 177.259 176.300 -0.118 0.000 1.084 156 D CA -0.305 53.596 54.000 -0.165 0.000 0.843 156 D CB 1.817 42.668 40.800 0.086 0.000 1.097 156 D HN 0.689 nan 8.370 nan 0.000 0.531 157 T N 0.373 114.828 114.554 -0.166 0.000 3.025 157 T HA -0.140 4.050 4.350 -0.268 0.000 0.270 157 T C 0.943 175.592 174.700 -0.085 0.000 1.126 157 T CA 0.937 62.914 62.100 -0.205 0.000 1.105 157 T CB -0.537 68.249 68.868 -0.137 0.000 0.884 157 T HN 0.498 nan 8.240 nan 0.000 0.522 158 H N 1.139 120.154 119.070 -0.092 0.000 2.794 158 H HA 0.243 4.642 4.556 -0.261 0.000 0.256 158 H C 0.113 175.398 175.328 -0.073 0.000 1.637 158 H CA -0.685 55.309 56.048 -0.091 0.000 1.222 158 H CB 0.151 29.866 29.762 -0.077 0.000 1.545 158 H HN 0.343 nan 8.280 nan 0.000 0.518 159 D N -0.303 120.094 120.400 -0.006 0.000 2.186 159 D HA 0.049 4.529 4.640 -0.268 0.000 0.316 159 D C 1.366 177.617 176.300 -0.082 0.000 1.071 159 D CA 0.128 54.111 54.000 -0.027 0.000 0.869 159 D CB 0.116 40.910 40.800 -0.010 0.000 1.623 159 D HN 0.298 nan 8.370 nan 0.000 0.531 160 I N 0.000 120.457 120.570 -0.189 0.000 2.984 160 I HA 0.000 4.009 4.170 -0.268 0.000 0.288 160 I CA 0.000 61.162 61.300 -0.230 0.000 1.566 160 I CB 0.000 37.638 38.000 -0.603 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494