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 2j1v_1_A DATA FIRST_RESID 10 DATA SEQUENCE KFNDGNLNIA YAKPTTQSSV DYNGDPNRAV DGNRNGNFNS GSVTHTRADN DATA SEQUENCE PSWWEVDLKK MDKVGLVKIY NRTDAETQRL SNFDVILYDN NRNEVAKKHV DATA SEQUENCE NNLSGESVSL DFKEKGARYI KVKLLTSGVP LSLAEVEVFR ES 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.168 176.600 -0.720 0.000 0.988 10 K CA 0.000 55.746 56.287 -0.902 0.000 0.838 10 K CB 0.000 32.063 32.500 -0.728 0.000 1.064 11 F N 2.321 122.207 119.950 -0.108 0.000 2.415 11 F HA 0.537 5.060 4.527 -0.005 0.000 0.348 11 F C -0.094 175.734 175.800 0.046 0.000 1.119 11 F CA -0.784 57.224 58.000 0.013 0.000 1.069 11 F CB 1.252 40.254 39.000 0.003 0.000 1.124 11 F HN -0.048 nan 8.300 nan 0.000 0.472 12 N N 3.270 122.162 118.700 0.320 0.000 2.410 12 N HA 0.152 4.888 4.740 -0.006 0.000 0.287 12 N C -0.896 174.720 175.510 0.177 0.000 1.044 12 N CA -0.341 52.862 53.050 0.254 0.000 0.881 12 N CB 1.843 40.544 38.487 0.356 0.000 1.405 12 N HN 0.638 nan 8.380 nan 0.000 0.490 13 D N 1.654 122.109 120.400 0.092 0.000 2.811 13 D HA -0.188 4.449 4.640 -0.006 0.000 0.231 13 D C 0.769 177.079 176.300 0.018 0.000 1.157 13 D CA 1.445 55.459 54.000 0.024 0.000 0.716 13 D CB -1.013 39.769 40.800 -0.030 0.000 1.077 13 D HN 1.037 nan 8.370 nan 0.000 0.428 14 G N -0.049 108.797 108.800 0.077 0.000 2.160 14 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.251 14 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.251 14 G C -0.023 174.939 174.900 0.103 0.000 1.008 14 G CA 0.548 45.686 45.100 0.064 0.000 0.724 14 G HN 0.570 nan 8.290 nan 0.000 0.514 15 N N -0.964 117.850 118.700 0.191 0.000 2.319 15 N HA 0.606 5.342 4.740 -0.006 0.000 0.305 15 N C -0.385 175.447 175.510 0.535 0.000 1.103 15 N CA -1.030 52.182 53.050 0.270 0.000 0.815 15 N CB 1.825 40.343 38.487 0.053 0.000 1.288 15 N HN 0.165 nan 8.380 nan 0.000 0.493 16 L N 2.196 123.722 121.223 0.505 0.000 2.500 16 L HA 0.186 4.522 4.340 -0.006 0.000 0.272 16 L C -0.249 176.750 176.870 0.217 0.000 1.149 16 L CA -0.038 55.017 54.840 0.359 0.000 0.897 16 L CB -0.392 41.838 42.059 0.284 0.000 1.178 16 L HN 0.542 nan 8.230 nan 0.000 0.473 17 N N 5.098 123.793 118.700 -0.009 0.000 2.469 17 N HA 0.096 4.832 4.740 -0.006 0.000 0.239 17 N C 0.948 176.350 175.510 -0.180 0.000 1.053 17 N CA -0.304 52.551 53.050 -0.326 0.000 0.937 17 N CB 0.304 38.635 38.487 -0.260 0.000 1.163 17 N HN 0.704 nan 8.380 nan 0.000 0.509 18 I N 0.638 121.107 120.570 -0.168 0.000 3.176 18 I HA 0.108 4.274 4.170 -0.006 0.000 0.275 18 I C 1.285 177.368 176.117 -0.056 0.000 1.298 18 I CA 0.530 61.785 61.300 -0.076 0.000 1.445 18 I CB -0.018 37.954 38.000 -0.047 0.000 1.075 18 I HN 0.359 nan 8.210 nan 0.000 0.482 19 A N 0.670 123.450 122.820 -0.067 0.000 2.072 19 A HA -0.024 4.292 4.320 -0.006 0.000 0.216 19 A C 1.141 178.743 177.584 0.030 0.000 1.156 19 A CA -0.070 51.967 52.037 0.000 0.000 0.701 19 A CB -0.651 18.376 19.000 0.046 0.000 0.816 19 A HN 0.600 nan 8.150 nan 0.000 0.458 20 Y N 0.681 120.933 120.300 -0.080 0.000 2.721 20 Y HA 0.182 4.729 4.550 -0.005 0.000 0.329 20 Y C 1.129 177.000 175.900 -0.048 0.000 1.211 20 Y CA 0.166 58.227 58.100 -0.064 0.000 1.512 20 Y CB 0.170 38.562 38.460 -0.113 0.000 1.249 20 Y HN 0.763 nan 8.280 nan 0.000 0.549 21 A N 3.165 125.555 122.820 -0.717 0.000 2.979 21 A HA -0.245 4.071 4.320 -0.006 0.000 0.260 21 A C 0.641 178.076 177.584 -0.248 0.000 1.282 21 A CA 1.017 52.704 52.037 -0.583 0.000 0.971 21 A CB -1.945 16.609 19.000 -0.743 0.000 1.124 21 A HN 0.597 nan 8.150 nan 0.000 0.826 22 K N -0.187 120.121 120.400 -0.154 0.000 2.168 22 K HA 0.452 4.768 4.320 -0.006 0.000 0.258 22 K C -2.551 173.999 176.600 -0.083 0.000 1.010 22 K CA -1.846 54.383 56.287 -0.095 0.000 0.929 22 K CB -0.091 32.369 32.500 -0.068 0.000 0.998 22 K HN 0.235 nan 8.250 nan 0.000 0.479 23 P HA 0.026 nan 4.420 nan 0.000 0.268 23 P C -0.452 176.791 177.300 -0.096 0.000 1.204 23 P CA 0.112 63.172 63.100 -0.068 0.000 0.768 23 P CB 0.384 32.053 31.700 -0.051 0.000 0.842 24 T N -1.096 113.395 114.554 -0.105 0.000 2.906 24 T HA 0.820 5.166 4.350 -0.006 0.000 0.295 24 T C -0.468 174.132 174.700 -0.165 0.000 1.075 24 T CA -0.676 61.293 62.100 -0.219 0.000 1.005 24 T CB 1.702 70.460 68.868 -0.185 0.000 1.136 24 T HN 0.478 nan 8.240 nan 0.000 0.498 25 T N -0.940 113.472 114.554 -0.237 0.000 2.864 25 T HA 0.808 5.154 4.350 -0.006 0.000 0.299 25 T C -1.157 173.461 174.700 -0.135 0.000 1.166 25 T CA -0.906 61.140 62.100 -0.090 0.000 1.007 25 T CB 2.167 71.073 68.868 0.063 0.000 1.219 25 T HN 1.149 nan 8.240 nan 0.000 0.506 26 Q N -0.291 119.372 119.800 -0.229 0.000 2.707 26 Q HA 0.573 4.909 4.340 -0.006 0.000 0.307 26 Q C 0.639 175.934 176.000 -1.174 0.000 0.934 26 Q CA -0.556 54.872 55.803 -0.624 0.000 0.753 26 Q CB 0.939 29.576 28.738 -0.169 0.000 1.478 26 Q HN 0.657 nan 8.270 nan 0.000 0.458 27 S N -0.048 114.707 115.700 -1.574 0.000 2.402 27 S HA 0.015 4.481 4.470 -0.006 0.000 0.229 27 S C 0.756 175.059 174.600 -0.494 0.000 1.021 27 S CA 0.979 58.408 58.200 -1.285 0.000 0.974 27 S CB -0.458 62.011 63.200 -1.218 0.000 0.800 27 S HN 0.975 nan 8.310 nan 0.000 0.484 28 S N -1.308 114.177 115.700 -0.358 0.000 2.656 28 S HA 0.619 5.085 4.470 -0.006 0.000 0.265 28 S C -1.509 173.030 174.600 -0.103 0.000 1.132 28 S CA -0.850 57.246 58.200 -0.172 0.000 0.819 28 S CB 1.258 64.385 63.200 -0.121 0.000 1.119 28 S HN 0.374 nan 8.310 nan 0.000 0.476 29 V N 1.265 121.151 119.914 -0.047 0.000 2.656 29 V HA 0.785 4.901 4.120 -0.006 0.000 0.307 29 V C -1.089 175.009 176.094 0.006 0.000 1.051 29 V CA -0.378 61.929 62.300 0.011 0.000 0.893 29 V CB 1.704 33.537 31.823 0.016 0.000 0.999 29 V HN 0.984 nan 8.190 nan 0.000 0.426 30 D N 1.092 121.531 120.400 0.064 0.000 2.547 30 D HA 0.498 5.134 4.640 -0.006 0.000 0.231 30 D C -0.357 175.940 176.300 -0.005 0.000 1.099 30 D CA -0.487 53.473 54.000 -0.066 0.000 0.901 30 D CB 1.455 42.217 40.800 -0.063 0.000 1.478 30 D HN 0.545 nan 8.370 nan 0.000 0.471 31 Y N 1.188 121.429 120.300 -0.098 0.000 3.617 31 Y HA -0.343 4.206 4.550 -0.001 0.000 0.215 31 Y C 0.860 176.829 175.900 0.116 0.000 1.178 31 Y CA 0.632 58.711 58.100 -0.035 0.000 1.517 31 Y CB -1.874 36.460 38.460 -0.210 0.000 1.457 31 Y HN 0.465 nan 8.280 nan 0.000 0.615 32 N N -2.786 116.003 118.700 0.148 0.000 2.708 32 N HA -0.175 4.561 4.740 -0.006 0.000 0.251 32 N C 0.666 176.270 175.510 0.155 0.000 1.123 32 N CA 1.227 54.346 53.050 0.115 0.000 0.739 32 N CB -1.258 37.274 38.487 0.075 0.000 1.113 32 N HN 0.786 nan 8.380 nan 0.000 0.561 33 G N 0.554 109.516 108.800 0.269 0.000 3.102 33 G HA2 0.138 4.095 3.960 -0.006 0.000 0.264 33 G HA3 0.138 4.095 3.960 -0.006 0.000 0.264 33 G C 0.102 175.126 174.900 0.207 0.000 0.788 33 G CA -0.274 45.018 45.100 0.320 0.000 2.029 33 G HN 0.145 nan 8.290 nan 0.000 0.608 34 D N 1.851 122.330 120.400 0.131 0.000 2.423 34 D HA 0.042 4.678 4.640 -0.006 0.000 0.238 34 D C -1.000 175.391 176.300 0.152 0.000 1.142 34 D CA -1.327 52.737 54.000 0.107 0.000 0.884 34 D CB 1.848 42.686 40.800 0.065 0.000 1.199 34 D HN 0.144 nan 8.370 nan 0.000 0.438 35 P HA -0.146 nan 4.420 nan 0.000 0.222 35 P C 0.768 178.292 177.300 0.372 0.000 1.147 35 P CA 0.991 64.304 63.100 0.355 0.000 0.790 35 P CB -0.070 31.754 31.700 0.207 0.000 0.780 36 N N 0.163 118.971 118.700 0.179 0.000 2.519 36 N HA -0.117 4.619 4.740 -0.006 0.000 0.186 36 N C 1.738 177.314 175.510 0.110 0.000 1.062 36 N CA 0.174 53.299 53.050 0.124 0.000 0.910 36 N CB -0.460 38.049 38.487 0.036 0.000 0.958 36 N HN 0.073 nan 8.380 nan 0.000 0.445 37 R N -0.019 120.547 120.500 0.111 0.000 2.237 37 R HA 0.059 4.395 4.340 -0.006 0.000 0.219 37 R C 1.721 178.050 176.300 0.048 0.000 1.080 37 R CA 0.985 57.119 56.100 0.057 0.000 0.995 37 R CB -0.041 30.279 30.300 0.033 0.000 0.875 37 R HN 0.353 nan 8.270 nan 0.000 0.462 38 A N 0.663 123.536 122.820 0.088 0.000 2.251 38 A HA 0.040 4.356 4.320 -0.006 0.000 0.209 38 A C 1.430 179.071 177.584 0.096 0.000 1.187 38 A CA 0.406 52.436 52.037 -0.011 0.000 0.823 38 A CB 0.353 19.137 19.000 -0.360 0.000 0.846 38 A HN 0.189 nan 8.150 nan 0.000 0.486 39 V N -2.708 117.290 119.914 0.141 0.000 2.991 39 V HA 0.213 4.329 4.120 -0.006 0.000 0.355 39 V C 0.247 176.348 176.094 0.012 0.000 1.384 39 V CA 0.360 62.722 62.300 0.103 0.000 1.171 39 V CB 0.000 31.887 31.823 0.107 0.000 1.190 39 V HN 0.370 nan 8.190 nan 0.000 0.540 40 D N 0.588 121.022 120.400 0.057 0.000 2.328 40 D HA 0.251 4.888 4.640 -0.006 0.000 0.221 40 D C 1.642 178.084 176.300 0.238 0.000 1.072 40 D CA 0.557 54.598 54.000 0.070 0.000 0.850 40 D CB 0.358 41.177 40.800 0.032 0.000 0.922 40 D HN 0.954 nan 8.370 nan 0.000 0.516 41 G N 0.452 109.415 108.800 0.272 0.000 2.162 41 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.260 41 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.260 41 G C -0.012 174.906 174.900 0.029 0.000 0.976 41 G CA 0.114 45.317 45.100 0.171 0.000 0.655 41 G HN 0.603 nan 8.290 nan 0.000 0.533 42 N N -0.146 118.560 118.700 0.009 0.000 2.479 42 N HA 0.468 5.204 4.740 -0.006 0.000 0.261 42 N C 1.204 176.661 175.510 -0.088 0.000 0.979 42 N CA -0.897 52.131 53.050 -0.037 0.000 0.930 42 N CB 0.634 39.110 38.487 -0.019 0.000 1.172 42 N HN 0.281 nan 8.380 nan 0.000 0.499 43 R N 1.938 122.346 120.500 -0.153 0.000 2.313 43 R HA 0.082 4.418 4.340 -0.006 0.000 0.199 43 R C 0.154 176.390 176.300 -0.107 0.000 0.958 43 R CA -0.053 55.904 56.100 -0.239 0.000 1.047 43 R CB -0.218 29.817 30.300 -0.443 0.000 0.955 43 R HN 0.582 nan 8.270 nan 0.000 0.481 44 N N 0.570 119.231 118.700 -0.066 0.000 2.374 44 N HA -0.080 4.656 4.740 -0.006 0.000 0.269 44 N C 0.840 176.342 175.510 -0.013 0.000 1.310 44 N CA -0.220 52.811 53.050 -0.031 0.000 0.877 44 N CB 0.674 39.140 38.487 -0.034 0.000 1.096 44 N HN 0.195 nan 8.380 nan 0.000 0.484 45 G N 3.068 111.876 108.800 0.014 0.000 3.141 45 G HA2 -0.047 3.909 3.960 -0.006 0.000 0.218 45 G HA3 -0.047 3.909 3.960 -0.006 0.000 0.218 45 G C 0.072 175.002 174.900 0.050 0.000 1.170 45 G CA -0.316 44.807 45.100 0.038 0.000 0.769 45 G HN 0.605 nan 8.290 nan 0.000 0.546 46 N N 0.992 119.710 118.700 0.029 0.000 2.405 46 N HA 0.064 4.800 4.740 -0.006 0.000 0.260 46 N C 0.457 175.988 175.510 0.035 0.000 1.152 46 N CA -0.382 52.692 53.050 0.040 0.000 0.948 46 N CB 1.112 39.606 38.487 0.012 0.000 1.111 46 N HN 0.115 nan 8.380 nan 0.000 0.485 47 F N 3.726 123.665 119.950 -0.019 0.000 2.154 47 F HA -0.216 4.306 4.527 -0.008 0.000 0.301 47 F C 1.652 177.435 175.800 -0.028 0.000 1.087 47 F CA 1.523 59.511 58.000 -0.019 0.000 1.274 47 F CB 0.192 39.177 39.000 -0.025 0.000 1.009 47 F HN 0.409 nan 8.300 nan 0.000 0.485 48 N N -0.135 118.532 118.700 -0.056 0.000 2.550 48 N HA -0.109 4.627 4.740 -0.006 0.000 0.186 48 N C 1.940 177.359 175.510 -0.153 0.000 1.110 48 N CA 1.084 54.071 53.050 -0.106 0.000 0.912 48 N CB -0.385 38.107 38.487 0.008 0.000 0.968 48 N HN 0.429 nan 8.380 nan 0.000 0.448 49 S N -1.007 114.602 115.700 -0.152 0.000 2.527 49 S HA 0.171 4.637 4.470 -0.006 0.000 0.222 49 S C 1.445 175.951 174.600 -0.156 0.000 0.985 49 S CA 0.818 58.946 58.200 -0.119 0.000 0.921 49 S CB 0.198 63.352 63.200 -0.076 0.000 0.772 49 S HN 0.363 nan 8.310 nan 0.000 0.529 50 G N 0.686 109.327 108.800 -0.265 0.000 2.176 50 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.232 50 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.232 50 G C 0.753 175.542 174.900 -0.186 0.000 0.986 50 G CA 0.508 45.460 45.100 -0.248 0.000 0.643 50 G HN 1.234 nan 8.290 nan 0.000 0.522 51 S N -0.486 115.122 115.700 -0.154 0.000 2.572 51 S HA 0.596 5.062 4.470 -0.006 0.000 0.228 51 S C 0.409 174.976 174.600 -0.055 0.000 0.963 51 S CA 0.596 58.747 58.200 -0.082 0.000 0.939 51 S CB 0.345 63.510 63.200 -0.059 0.000 0.804 51 S HN 0.845 nan 8.310 nan 0.000 0.480 52 V N 2.678 122.552 119.914 -0.067 0.000 2.540 52 V HA 0.487 4.603 4.120 -0.006 0.000 0.302 52 V C 0.617 176.814 176.094 0.171 0.000 1.035 52 V CA -0.661 61.675 62.300 0.061 0.000 0.873 52 V CB 1.508 33.444 31.823 0.189 0.000 0.992 52 V HN 0.557 nan 8.190 nan 0.000 0.428 53 T N 0.560 115.199 114.554 0.140 0.000 2.788 53 T HA 0.424 4.771 4.350 -0.006 0.000 0.287 53 T C -0.385 174.509 174.700 0.323 0.000 1.007 53 T CA -0.217 62.000 62.100 0.195 0.000 1.005 53 T CB 0.949 69.862 68.868 0.074 0.000 1.012 53 T HN 0.805 nan 8.240 nan 0.000 0.530 54 H N 0.445 119.616 119.070 0.168 0.000 3.163 54 H HA 0.287 4.838 4.556 -0.008 0.000 0.322 54 H C -0.589 174.771 175.328 0.053 0.000 1.047 54 H CA -0.313 55.789 56.048 0.090 0.000 1.418 54 H CB 1.543 31.365 29.762 0.099 0.000 2.016 54 H HN 1.111 nan 8.280 nan 0.000 0.454 55 T N 1.774 116.361 114.554 0.054 0.000 2.897 55 T HA 0.601 4.947 4.350 -0.006 0.000 0.278 55 T C 0.828 175.587 174.700 0.098 0.000 0.981 55 T CA -0.957 61.159 62.100 0.027 0.000 0.973 55 T CB 1.804 70.608 68.868 -0.106 0.000 1.092 55 T HN 0.495 nan 8.240 nan 0.000 0.543 56 R N -0.052 120.463 120.500 0.025 0.000 2.747 56 R HA 0.518 4.854 4.340 -0.006 0.000 0.278 56 R C 0.416 176.710 176.300 -0.011 0.000 1.153 56 R CA -0.407 55.704 56.100 0.019 0.000 1.206 56 R CB 0.052 30.339 30.300 -0.022 0.000 1.161 56 R HN 0.814 nan 8.270 nan 0.000 0.589 57 A N 1.985 124.804 122.820 -0.001 0.000 2.915 57 A HA 0.102 4.418 4.320 -0.006 0.000 0.292 57 A C -0.633 176.945 177.584 -0.010 0.000 1.632 57 A CA -0.412 51.620 52.037 -0.008 0.000 1.337 57 A CB -0.488 18.516 19.000 0.006 0.000 1.111 57 A HN 0.495 nan 8.150 nan 0.000 0.569 58 D N 0.672 121.060 120.400 -0.020 0.000 2.478 58 D HA 0.223 4.859 4.640 -0.006 0.000 0.269 58 D C -0.283 176.033 176.300 0.026 0.000 1.232 58 D CA -0.081 53.913 54.000 -0.009 0.000 1.059 58 D CB 0.552 41.321 40.800 -0.051 0.000 1.104 58 D HN 0.468 nan 8.370 nan 0.000 0.566 59 N N 0.587 119.318 118.700 0.053 0.000 2.844 59 N HA 0.294 5.031 4.740 -0.006 0.000 0.268 59 N C -2.305 173.272 175.510 0.112 0.000 1.574 59 N CA -0.812 52.280 53.050 0.071 0.000 0.838 59 N CB 1.192 39.711 38.487 0.053 0.000 1.177 59 N HN 0.179 nan 8.380 nan 0.000 0.495 60 P HA 0.470 nan 4.420 nan 0.000 0.288 60 P C -0.479 176.916 177.300 0.159 0.000 1.297 60 P CA -0.596 62.585 63.100 0.135 0.000 0.864 60 P CB 1.073 32.860 31.700 0.146 0.000 1.237 61 S N 0.525 116.272 115.700 0.079 0.000 2.564 61 S HA 0.429 4.895 4.470 -0.006 0.000 0.278 61 S C -0.229 174.452 174.600 0.134 0.000 1.333 61 S CA -0.358 57.840 58.200 -0.003 0.000 1.048 61 S CB -0.141 63.028 63.200 -0.051 0.000 0.900 61 S HN 0.551 nan 8.310 nan 0.000 0.505 62 W N 1.266 122.610 121.300 0.073 0.000 3.074 62 W HA 0.658 5.311 4.660 -0.011 0.000 0.332 62 W C -2.172 174.462 176.519 0.193 0.000 1.253 62 W CA -1.317 56.097 57.345 0.117 0.000 1.180 62 W CB 0.815 30.327 29.460 0.088 0.000 1.445 62 W HN 0.734 nan 8.180 nan 0.000 0.573 63 W N 2.268 123.811 121.300 0.406 0.000 3.127 63 W HA 0.574 5.231 4.660 -0.007 0.000 0.330 63 W C -1.816 174.944 176.519 0.402 0.000 1.187 63 W CA -0.564 56.949 57.345 0.281 0.000 1.198 63 W CB 2.155 31.673 29.460 0.097 0.000 1.408 63 W HN 0.582 nan 8.180 nan 0.000 0.529 64 E N 3.780 123.678 120.200 -0.503 0.000 2.343 64 E HA 0.508 4.854 4.350 -0.006 0.000 0.278 64 E C -2.237 173.713 176.600 -1.083 0.000 0.910 64 E CA -0.845 55.215 56.400 -0.565 0.000 0.757 64 E CB 2.612 32.240 29.700 -0.120 0.000 1.218 64 E HN 0.351 nan 8.360 nan 0.000 0.435 65 V N 2.718 122.182 119.914 -0.750 0.000 2.581 65 V HA 0.419 4.535 4.120 -0.006 0.000 0.303 65 V C -1.291 174.742 176.094 -0.103 0.000 1.041 65 V CA -0.396 61.659 62.300 -0.408 0.000 0.907 65 V CB 1.840 33.560 31.823 -0.172 0.000 0.994 65 V HN 0.745 nan 8.190 nan 0.000 0.442 66 D N 4.788 125.143 120.400 -0.076 0.000 2.414 66 D HA 0.308 4.944 4.640 -0.006 0.000 0.232 66 D C 0.737 176.944 176.300 -0.155 0.000 1.070 66 D CA -0.224 53.725 54.000 -0.086 0.000 0.839 66 D CB 1.478 42.293 40.800 0.025 0.000 1.079 66 D HN 0.505 nan 8.370 nan 0.000 0.521 67 L N 3.358 124.453 121.223 -0.214 0.000 2.552 67 L HA 0.044 4.380 4.340 -0.006 0.000 0.227 67 L C 1.479 178.256 176.870 -0.154 0.000 1.146 67 L CA 0.206 54.953 54.840 -0.156 0.000 0.858 67 L CB -0.338 41.636 42.059 -0.141 0.000 0.969 67 L HN 0.570 nan 8.230 nan 0.000 0.451 68 K N -0.548 119.732 120.400 -0.200 0.000 3.578 68 K HA -0.198 4.118 4.320 -0.006 0.000 0.270 68 K C 0.167 176.679 176.600 -0.147 0.000 1.003 68 K CA 1.691 57.889 56.287 -0.148 0.000 1.128 68 K CB -0.892 31.554 32.500 -0.090 0.000 1.341 68 K HN 0.483 nan 8.250 nan 0.000 0.499 69 K N -0.256 120.049 120.400 -0.158 0.000 2.555 69 K HA 0.452 4.768 4.320 -0.006 0.000 0.279 69 K C -0.492 176.027 176.600 -0.136 0.000 0.986 69 K CA -1.133 55.080 56.287 -0.124 0.000 0.880 69 K CB 1.178 33.634 32.500 -0.073 0.000 1.474 69 K HN -0.198 nan 8.250 nan 0.000 0.433 70 M N 2.014 121.554 119.600 -0.100 0.000 2.251 70 M HA 0.100 4.577 4.480 -0.006 0.000 0.343 70 M C -0.317 175.950 176.300 -0.055 0.000 1.245 70 M CA 0.883 56.137 55.300 -0.076 0.000 1.061 70 M CB -0.278 32.296 32.600 -0.043 0.000 1.723 70 M HN 0.741 nan 8.290 nan 0.000 0.449 71 D N 1.932 122.303 120.400 -0.050 0.000 2.744 71 D HA 0.467 5.103 4.640 -0.006 0.000 0.304 71 D C -1.092 175.202 176.300 -0.009 0.000 1.179 71 D CA -0.464 53.520 54.000 -0.026 0.000 1.024 71 D CB 1.809 42.590 40.800 -0.031 0.000 1.453 71 D HN 0.262 nan 8.370 nan 0.000 0.529 72 K N 0.845 121.253 120.400 0.013 0.000 2.358 72 K HA 0.441 4.757 4.320 -0.006 0.000 0.260 72 K C -0.910 175.722 176.600 0.053 0.000 0.956 72 K CA -0.691 55.615 56.287 0.032 0.000 0.834 72 K CB 2.031 34.556 32.500 0.042 0.000 1.102 72 K HN 0.145 nan 8.250 nan 0.000 0.431 73 V N 2.574 122.525 119.914 0.062 0.000 2.370 73 V HA 0.353 4.469 4.120 -0.006 0.000 0.279 73 V C 0.966 177.165 176.094 0.175 0.000 1.029 73 V CA -0.320 62.036 62.300 0.094 0.000 0.870 73 V CB 1.266 33.100 31.823 0.019 0.000 0.984 73 V HN 0.977 nan 8.190 nan 0.000 0.451 74 G N 3.797 112.717 108.800 0.201 0.000 2.992 74 G HA2 0.312 4.269 3.960 -0.006 0.000 0.201 74 G HA3 0.312 4.269 3.960 -0.006 0.000 0.201 74 G C -0.027 175.039 174.900 0.277 0.000 2.057 74 G CA -0.388 44.841 45.100 0.216 0.000 0.800 74 G HN 0.543 nan 8.290 nan 0.000 0.700 75 L N 1.168 122.564 121.223 0.288 0.000 2.410 75 L HA 0.546 4.882 4.340 -0.006 0.000 0.273 75 L C -0.538 176.590 176.870 0.430 0.000 1.152 75 L CA -0.202 54.826 54.840 0.313 0.000 0.855 75 L CB 1.358 43.568 42.059 0.252 0.000 1.129 75 L HN 0.049 nan 8.230 nan 0.000 0.463 76 V N 5.727 125.865 119.914 0.374 0.000 2.378 76 V HA 0.423 4.539 4.120 -0.006 0.000 0.288 76 V C -0.155 176.101 176.094 0.271 0.000 1.016 76 V CA -0.731 61.773 62.300 0.339 0.000 0.840 76 V CB 1.311 33.363 31.823 0.382 0.000 0.994 76 V HN 0.765 nan 8.190 nan 0.000 0.431 77 K N 5.231 125.796 120.400 0.275 0.000 2.307 77 K HA 0.682 4.998 4.320 -0.006 0.000 0.263 77 K C -1.191 175.426 176.600 0.028 0.000 0.973 77 K CA -0.462 55.900 56.287 0.124 0.000 0.846 77 K CB 1.189 33.806 32.500 0.196 0.000 1.100 77 K HN 0.628 nan 8.250 nan 0.000 0.438 78 I N 4.993 125.495 120.570 -0.113 0.000 2.362 78 I HA 0.247 4.413 4.170 -0.006 0.000 0.289 78 I C -1.041 174.927 176.117 -0.247 0.000 0.994 78 I CA -0.920 60.332 61.300 -0.081 0.000 1.158 78 I CB 1.050 39.060 38.000 0.018 0.000 1.315 78 I HN 0.561 nan 8.210 nan 0.000 0.451 79 Y N 4.827 125.112 120.300 -0.025 0.000 2.342 79 Y HA 0.302 4.847 4.550 -0.007 0.000 0.338 79 Y C 0.512 176.376 175.900 -0.061 0.000 0.965 79 Y CA -0.575 57.513 58.100 -0.019 0.000 1.159 79 Y CB 0.875 39.331 38.460 -0.007 0.000 1.157 79 Y HN 0.510 nan 8.280 nan 0.000 0.486 80 N N 2.561 121.289 118.700 0.047 0.000 2.467 80 N HA 0.107 4.843 4.740 -0.006 0.000 0.262 80 N C -0.124 175.400 175.510 0.024 0.000 1.234 80 N CA -0.471 52.575 53.050 -0.007 0.000 0.952 80 N CB 0.633 39.113 38.487 -0.012 0.000 1.158 80 N HN 0.672 nan 8.380 nan 0.000 0.463 81 R N -0.306 120.193 120.500 -0.001 0.000 2.638 81 R HA -0.047 4.289 4.340 -0.006 0.000 0.268 81 R C 0.676 176.993 176.300 0.030 0.000 1.006 81 R CA 1.039 57.156 56.100 0.030 0.000 1.088 81 R CB 0.223 30.534 30.300 0.019 0.000 0.950 81 R HN 0.819 nan 8.270 nan 0.000 0.419 82 T N -1.686 112.894 114.554 0.043 0.000 2.958 82 T HA -0.020 4.326 4.350 -0.006 0.000 0.256 82 T C 1.038 175.756 174.700 0.031 0.000 0.983 82 T CA 0.175 62.296 62.100 0.036 0.000 0.924 82 T CB 0.120 69.012 68.868 0.041 0.000 1.136 82 T HN 0.759 nan 8.240 nan 0.000 0.506 83 D N 2.388 122.812 120.400 0.040 0.000 2.194 83 D HA 0.284 4.920 4.640 -0.006 0.000 0.204 83 D C 0.799 177.110 176.300 0.019 0.000 0.964 83 D CA 0.546 54.566 54.000 0.033 0.000 0.846 83 D CB 0.132 40.960 40.800 0.047 0.000 0.962 83 D HN 0.643 nan 8.370 nan 0.000 0.490 84 A N -0.558 122.269 122.820 0.012 0.000 2.601 84 A HA 0.390 4.706 4.320 -0.006 0.000 0.291 84 A C -0.730 176.841 177.584 -0.021 0.000 1.075 84 A CA -0.442 51.590 52.037 -0.008 0.000 0.671 84 A CB 1.055 20.043 19.000 -0.020 0.000 1.277 84 A HN -0.046 nan 8.150 nan 0.000 0.417 85 E N -0.114 120.069 120.200 -0.027 0.000 2.476 85 E HA -0.228 4.118 4.350 -0.006 0.000 0.251 85 E C 1.117 177.694 176.600 -0.038 0.000 1.130 85 E CA 1.407 57.784 56.400 -0.038 0.000 0.736 85 E CB -2.538 27.124 29.700 -0.064 0.000 1.298 85 E HN 1.296 nan 8.360 nan 0.000 0.400 86 T N -1.996 112.546 114.554 -0.020 0.000 2.881 86 T HA -0.245 4.101 4.350 -0.006 0.000 0.270 86 T C 1.686 176.378 174.700 -0.013 0.000 1.068 86 T CA 1.460 63.551 62.100 -0.015 0.000 1.131 86 T CB -0.058 68.811 68.868 0.001 0.000 0.871 86 T HN 0.317 nan 8.240 nan 0.000 0.479 87 Q N 1.768 121.564 119.800 -0.006 0.000 2.437 87 Q HA -0.053 4.283 4.340 -0.006 0.000 0.210 87 Q C 2.052 178.053 176.000 0.002 0.000 0.972 87 Q CA 0.893 56.701 55.803 0.008 0.000 0.903 87 Q CB -0.581 28.164 28.738 0.011 0.000 0.967 87 Q HN 0.571 nan 8.270 nan 0.000 0.486 88 R N 0.057 120.539 120.500 -0.030 0.000 2.127 88 R HA -0.023 4.314 4.340 -0.006 0.000 0.238 88 R C 0.697 176.962 176.300 -0.058 0.000 1.134 88 R CA 0.725 56.795 56.100 -0.051 0.000 0.975 88 R CB -0.250 29.992 30.300 -0.098 0.000 0.865 88 R HN 0.151 nan 8.270 nan 0.000 0.447 89 L N 1.829 123.004 121.223 -0.079 0.000 2.395 89 L HA 0.098 4.434 4.340 -0.006 0.000 0.268 89 L C -0.567 176.360 176.870 0.095 0.000 1.223 89 L CA 0.282 55.033 54.840 -0.149 0.000 1.093 89 L CB 0.066 41.970 42.059 -0.259 0.000 1.349 89 L HN 0.058 nan 8.230 nan 0.000 0.427 90 S N 1.357 117.190 115.700 0.221 0.000 2.596 90 S HA 0.446 4.912 4.470 -0.006 0.000 0.270 90 S C -0.120 174.682 174.600 0.336 0.000 1.155 90 S CA -0.852 57.538 58.200 0.318 0.000 0.827 90 S CB 1.119 64.412 63.200 0.155 0.000 1.130 90 S HN 0.425 nan 8.310 nan 0.000 0.467 91 N N 0.201 119.037 118.700 0.226 0.000 2.669 91 N HA -0.171 4.565 4.740 -0.006 0.000 0.266 91 N C -0.688 174.856 175.510 0.057 0.000 1.024 91 N CA 1.269 54.419 53.050 0.166 0.000 0.766 91 N CB -1.830 36.764 38.487 0.177 0.000 0.898 91 N HN 0.920 nan 8.380 nan 0.000 0.548 92 F N -1.296 118.460 119.950 -0.323 0.000 2.599 92 F HA 0.752 5.275 4.527 -0.006 0.000 0.311 92 F C -0.376 175.181 175.800 -0.406 0.000 1.076 92 F CA -1.370 56.472 58.000 -0.264 0.000 0.937 92 F CB 1.299 40.248 39.000 -0.085 0.000 1.282 92 F HN -0.158 nan 8.300 nan 0.000 0.460 93 D N 1.558 121.937 120.400 -0.036 0.000 2.181 93 D HA 0.543 5.179 4.640 -0.006 0.000 0.248 93 D C -0.912 175.510 176.300 0.203 0.000 1.020 93 D CA -0.306 53.683 54.000 -0.020 0.000 0.891 93 D CB 2.490 43.313 40.800 0.037 0.000 1.187 93 D HN 0.461 nan 8.370 nan 0.000 0.443 94 V N 3.106 123.132 119.914 0.186 0.000 2.350 94 V HA 0.435 4.551 4.120 -0.006 0.000 0.285 94 V C 0.026 176.231 176.094 0.185 0.000 1.014 94 V CA -0.603 61.861 62.300 0.273 0.000 0.831 94 V CB 0.891 32.943 31.823 0.381 0.000 1.000 94 V HN 0.353 nan 8.190 nan 0.000 0.433 95 I N 5.648 126.252 120.570 0.057 0.000 2.465 95 I HA 0.489 4.655 4.170 -0.006 0.000 0.291 95 I C -1.030 174.897 176.117 -0.317 0.000 1.014 95 I CA -0.808 60.396 61.300 -0.159 0.000 1.093 95 I CB 2.107 39.980 38.000 -0.211 0.000 1.267 95 I HN 0.309 nan 8.210 nan 0.000 0.431 96 L N 6.645 127.595 121.223 -0.456 0.000 2.295 96 L HA 0.483 4.819 4.340 -0.006 0.000 0.285 96 L C -0.918 175.680 176.870 -0.453 0.000 1.035 96 L CA -0.242 54.370 54.840 -0.381 0.000 0.806 96 L CB 0.762 42.580 42.059 -0.402 0.000 1.214 96 L HN 0.314 nan 8.230 nan 0.000 0.426 97 Y N 0.569 120.877 120.300 0.013 0.000 2.485 97 Y HA 0.446 4.994 4.550 -0.004 0.000 0.345 97 Y C 0.169 176.139 175.900 0.118 0.000 0.998 97 Y CA -1.300 56.837 58.100 0.062 0.000 1.059 97 Y CB 1.490 39.984 38.460 0.058 0.000 1.234 97 Y HN 0.683 nan 8.280 nan 0.000 0.461 98 D N -0.524 120.022 120.400 0.244 0.000 2.478 98 D HA 0.037 4.673 4.640 -0.006 0.000 0.274 98 D C 0.508 176.928 176.300 0.200 0.000 1.234 98 D CA -0.338 53.752 54.000 0.150 0.000 1.069 98 D CB 0.324 41.174 40.800 0.083 0.000 1.113 98 D HN 0.484 nan 8.370 nan 0.000 0.571 99 N N -1.455 117.306 118.700 0.102 0.000 2.520 99 N HA -0.087 4.649 4.740 -0.006 0.000 0.185 99 N C 0.094 175.690 175.510 0.142 0.000 1.068 99 N CA 0.716 53.827 53.050 0.102 0.000 0.911 99 N CB -0.241 38.262 38.487 0.027 0.000 0.961 99 N HN 0.406 nan 8.380 nan 0.000 0.446 100 N N -0.428 118.339 118.700 0.112 0.000 2.204 100 N HA 0.265 5.001 4.740 -0.006 0.000 0.219 100 N C -0.605 174.924 175.510 0.033 0.000 1.151 100 N CA -0.180 52.906 53.050 0.060 0.000 0.867 100 N CB 0.499 39.008 38.487 0.037 0.000 1.043 100 N HN 0.000 nan 8.380 nan 0.000 0.516 101 R N 0.297 120.840 120.500 0.072 0.000 3.770 101 R HA -0.141 4.195 4.340 -0.006 0.000 0.305 101 R C -1.043 175.320 176.300 0.105 0.000 1.184 101 R CA 0.277 56.358 56.100 -0.033 0.000 0.823 101 R CB -1.877 28.230 30.300 -0.321 0.000 1.285 101 R HN 0.376 nan 8.270 nan 0.000 0.499 102 N N 1.741 120.536 118.700 0.158 0.000 2.520 102 N HA 0.015 4.751 4.740 -0.006 0.000 0.273 102 N C 0.098 175.740 175.510 0.220 0.000 1.155 102 N CA -0.051 53.094 53.050 0.159 0.000 0.967 102 N CB 0.879 39.415 38.487 0.082 0.000 1.092 102 N HN 0.234 nan 8.380 nan 0.000 0.457 103 E N 1.439 121.725 120.200 0.145 0.000 2.299 103 E HA 0.067 4.413 4.350 -0.006 0.000 0.272 103 E C 0.818 177.366 176.600 -0.087 0.000 1.043 103 E CA -0.378 55.953 56.400 -0.116 0.000 0.895 103 E CB 0.535 30.164 29.700 -0.119 0.000 1.011 103 E HN 0.471 nan 8.360 nan 0.000 0.432 104 V N 1.628 121.462 119.914 -0.132 0.000 3.523 104 V HA 0.568 4.684 4.120 -0.006 0.000 0.255 104 V C 0.423 176.492 176.094 -0.041 0.000 1.226 104 V CA 0.505 62.770 62.300 -0.058 0.000 1.092 104 V CB 0.067 31.870 31.823 -0.032 0.000 0.817 104 V HN 0.581 nan 8.190 nan 0.000 0.458 105 A N -0.029 122.744 122.820 -0.078 0.000 2.605 105 A HA 0.786 5.102 4.320 -0.006 0.000 0.294 105 A C -1.053 176.558 177.584 0.045 0.000 1.062 105 A CA -0.549 51.514 52.037 0.045 0.000 0.682 105 A CB 1.832 20.943 19.000 0.186 0.000 1.278 105 A HN 0.353 nan 8.150 nan 0.000 0.410 106 K N 0.879 121.375 120.400 0.160 0.000 2.543 106 K HA 0.596 4.912 4.320 -0.006 0.000 0.255 106 K C -1.619 175.094 176.600 0.189 0.000 0.934 106 K CA -0.481 55.901 56.287 0.159 0.000 0.810 106 K CB 1.687 34.219 32.500 0.053 0.000 1.315 106 K HN 0.659 nan 8.250 nan 0.000 0.433 107 K N 2.014 122.539 120.400 0.208 0.000 2.316 107 K HA 0.252 4.568 4.320 -0.006 0.000 0.251 107 K C -1.429 175.191 176.600 0.034 0.000 0.934 107 K CA -0.944 55.378 56.287 0.058 0.000 0.802 107 K CB 1.820 34.272 32.500 -0.079 0.000 1.171 107 K HN 0.554 nan 8.250 nan 0.000 0.426 108 H N 0.945 119.957 119.070 -0.096 0.000 2.458 108 H HA 0.428 4.980 4.556 -0.006 0.000 0.330 108 H C -1.217 173.947 175.328 -0.274 0.000 1.111 108 H CA -0.808 55.142 56.048 -0.162 0.000 1.245 108 H CB 1.020 30.720 29.762 -0.103 0.000 1.456 108 H HN 0.153 nan 8.280 nan 0.000 0.488 109 V N 5.647 125.292 119.914 -0.448 0.000 2.409 109 V HA 0.071 4.187 4.120 -0.006 0.000 0.291 109 V C 0.093 176.024 176.094 -0.272 0.000 1.020 109 V CA -0.726 61.282 62.300 -0.485 0.000 0.848 109 V CB 1.441 32.619 31.823 -1.076 0.000 0.990 109 V HN 0.891 nan 8.190 nan 0.000 0.430 110 N N 3.071 121.782 118.700 0.019 0.000 2.250 110 N HA 0.024 4.760 4.740 -0.006 0.000 0.181 110 N C 0.432 175.991 175.510 0.083 0.000 1.017 110 N CA 0.841 53.952 53.050 0.101 0.000 0.866 110 N CB 0.097 38.616 38.487 0.053 0.000 0.985 110 N HN 0.925 nan 8.380 nan 0.000 0.429 111 N N -1.631 117.105 118.700 0.061 0.000 3.355 111 N HA 0.201 4.937 4.740 -0.006 0.000 0.238 111 N C -1.886 173.680 175.510 0.092 0.000 1.466 111 N CA -0.679 52.438 53.050 0.111 0.000 0.882 111 N CB 0.999 39.535 38.487 0.082 0.000 1.406 111 N HN -0.242 nan 8.380 nan 0.000 0.500 112 L N 1.151 122.435 121.223 0.101 0.000 2.325 112 L HA 0.401 4.737 4.340 -0.006 0.000 0.278 112 L C 1.455 178.350 176.870 0.042 0.000 1.023 112 L CA -0.161 54.722 54.840 0.072 0.000 0.811 112 L CB 1.726 43.832 42.059 0.079 0.000 1.249 112 L HN 0.891 nan 8.230 nan 0.000 0.431 113 S N -0.272 115.443 115.700 0.026 0.000 2.439 113 S HA 0.271 4.737 4.470 -0.006 0.000 0.224 113 S C 0.795 175.405 174.600 0.017 0.000 1.029 113 S CA 0.281 58.492 58.200 0.018 0.000 0.946 113 S CB 0.029 63.235 63.200 0.010 0.000 0.797 113 S HN 0.688 nan 8.310 nan 0.000 0.504 114 G N 0.698 109.508 108.800 0.016 0.000 3.212 114 G HA2 0.494 4.450 3.960 -0.006 0.000 0.188 114 G HA3 0.494 4.450 3.960 -0.006 0.000 0.188 114 G C -0.137 174.775 174.900 0.020 0.000 1.254 114 G CA -0.552 44.558 45.100 0.017 0.000 0.957 114 G HN 0.217 nan 8.290 nan 0.000 0.596 115 E N -0.679 119.537 120.200 0.026 0.000 2.481 115 E HA 0.141 4.487 4.350 -0.006 0.000 0.195 115 E C 0.594 177.201 176.600 0.012 0.000 1.047 115 E CA 0.613 57.038 56.400 0.041 0.000 0.867 115 E CB 0.263 30.010 29.700 0.079 0.000 0.858 115 E HN 0.359 nan 8.360 nan 0.000 0.513 116 S N -1.106 114.563 115.700 -0.050 0.000 2.638 116 S HA 0.567 5.033 4.470 -0.006 0.000 0.274 116 S C -1.042 173.493 174.600 -0.109 0.000 1.157 116 S CA -0.995 57.096 58.200 -0.182 0.000 0.826 116 S CB 2.355 65.262 63.200 -0.490 0.000 1.139 116 S HN -0.060 nan 8.310 nan 0.000 0.474 117 V N 0.655 120.503 119.914 -0.111 0.000 2.789 117 V HA 0.813 4.929 4.120 -0.006 0.000 0.311 117 V C -1.142 174.922 176.094 -0.049 0.000 1.073 117 V CA -0.265 62.013 62.300 -0.036 0.000 0.921 117 V CB 2.248 34.104 31.823 0.056 0.000 1.009 117 V HN 1.096 nan 8.190 nan 0.000 0.426 118 S N 6.779 122.462 115.700 -0.028 0.000 2.478 118 S HA 0.760 5.226 4.470 -0.006 0.000 0.312 118 S C -0.867 173.733 174.600 -0.000 0.000 1.094 118 S CA -0.461 57.739 58.200 0.001 0.000 1.081 118 S CB 1.170 64.364 63.200 -0.010 0.000 1.007 118 S HN 0.616 nan 8.310 nan 0.000 0.475 119 L N 2.417 123.658 121.223 0.029 0.000 2.381 119 L HA 0.603 4.939 4.340 -0.006 0.000 0.268 119 L C -0.924 175.905 176.870 -0.069 0.000 0.997 119 L CA -0.844 53.954 54.840 -0.071 0.000 0.818 119 L CB 1.875 43.886 42.059 -0.080 0.000 1.310 119 L HN 0.466 nan 8.230 nan 0.000 0.416 120 D N 1.174 121.452 120.400 -0.205 0.000 2.453 120 D HA 0.293 4.930 4.640 -0.006 0.000 0.238 120 D C -0.158 176.005 176.300 -0.229 0.000 1.088 120 D CA -0.301 53.638 54.000 -0.101 0.000 0.854 120 D CB 1.062 41.827 40.800 -0.059 0.000 1.076 120 D HN 0.241 nan 8.370 nan 0.000 0.533 121 F N 2.511 122.490 119.950 0.048 0.000 2.765 121 F HA 0.157 4.681 4.527 -0.006 0.000 0.302 121 F C 1.177 176.996 175.800 0.032 0.000 1.111 121 F CA -0.273 57.749 58.000 0.036 0.000 1.359 121 F CB 0.175 39.199 39.000 0.041 0.000 1.097 121 F HN 0.247 nan 8.300 nan 0.000 0.577 122 K N 1.038 121.523 120.400 0.141 0.000 3.096 122 K HA -0.296 4.020 4.320 -0.006 0.000 0.266 122 K C 0.153 176.813 176.600 0.100 0.000 1.043 122 K CA 1.063 57.404 56.287 0.090 0.000 0.758 122 K CB -2.276 30.254 32.500 0.051 0.000 1.260 122 K HN 0.685 nan 8.250 nan 0.000 0.481 123 E N -2.568 117.704 120.200 0.120 0.000 3.547 123 E HA -0.222 4.124 4.350 -0.006 0.000 0.309 123 E C -0.017 176.632 176.600 0.081 0.000 0.855 123 E CA 1.094 57.550 56.400 0.093 0.000 1.122 123 E CB -0.688 29.052 29.700 0.068 0.000 1.569 123 E HN 0.413 nan 8.360 nan 0.000 0.429 124 K N 1.499 121.962 120.400 0.105 0.000 2.489 124 K HA 0.165 4.481 4.320 -0.006 0.000 0.278 124 K C 0.417 177.036 176.600 0.032 0.000 1.000 124 K CA 0.986 57.317 56.287 0.073 0.000 1.012 124 K CB 0.649 33.210 32.500 0.102 0.000 0.903 124 K HN 0.217 nan 8.250 nan 0.000 0.485 125 G N 2.080 110.891 108.800 0.018 0.000 2.349 125 G HA2 0.562 4.518 3.960 -0.006 0.000 0.281 125 G HA3 0.562 4.518 3.960 -0.006 0.000 0.281 125 G C -1.015 173.877 174.900 -0.014 0.000 1.182 125 G CA 0.103 45.205 45.100 0.003 0.000 0.899 125 G HN 0.729 nan 8.290 nan 0.000 0.455 126 A N 2.563 125.364 122.820 -0.032 0.000 2.612 126 A HA 0.734 5.050 4.320 -0.006 0.000 0.293 126 A C 0.539 178.073 177.584 -0.083 0.000 1.075 126 A CA -0.658 51.354 52.037 -0.042 0.000 0.680 126 A CB 1.390 20.346 19.000 -0.073 0.000 1.279 126 A HN 0.719 nan 8.150 nan 0.000 0.411 127 R N -0.627 119.799 120.500 -0.123 0.000 2.191 127 R HA 0.288 4.624 4.340 -0.006 0.000 0.196 127 R C -0.826 175.202 176.300 -0.454 0.000 0.991 127 R CA 0.700 56.584 56.100 -0.359 0.000 1.075 127 R CB 0.200 30.149 30.300 -0.584 0.000 1.040 127 R HN 0.698 nan 8.270 nan 0.000 0.526 128 Y N 0.122 120.424 120.300 0.002 0.000 2.446 128 Y HA 0.501 5.048 4.550 -0.005 0.000 0.345 128 Y C -0.411 175.504 175.900 0.024 0.000 0.984 128 Y CA -1.022 57.082 58.100 0.007 0.000 1.058 128 Y CB 1.951 40.427 38.460 0.027 0.000 1.220 128 Y HN -0.127 nan 8.280 nan 0.000 0.455 129 I N 3.278 123.943 120.570 0.158 0.000 2.439 129 I HA 0.325 4.491 4.170 -0.006 0.000 0.283 129 I C -0.726 175.510 176.117 0.199 0.000 1.023 129 I CA -0.772 60.598 61.300 0.117 0.000 1.100 129 I CB 1.685 39.737 38.000 0.087 0.000 1.238 129 I HN 0.487 nan 8.210 nan 0.000 0.445 130 K N 6.021 126.561 120.400 0.233 0.000 2.206 130 K HA 0.652 4.968 4.320 -0.006 0.000 0.264 130 K C -1.322 175.488 176.600 0.349 0.000 0.967 130 K CA -0.529 55.931 56.287 0.288 0.000 0.844 130 K CB 1.859 34.510 32.500 0.251 0.000 1.099 130 K HN 0.364 nan 8.250 nan 0.000 0.441 131 V N 4.925 125.121 119.914 0.471 0.000 2.347 131 V HA 0.319 4.435 4.120 -0.006 0.000 0.280 131 V C -0.480 175.836 176.094 0.371 0.000 1.021 131 V CA -0.643 61.896 62.300 0.399 0.000 0.847 131 V CB 1.130 33.139 31.823 0.310 0.000 0.990 131 V HN 0.720 nan 8.190 nan 0.000 0.444 132 K N 5.677 126.272 120.400 0.324 0.000 2.502 132 K HA 0.554 4.870 4.320 -0.006 0.000 0.254 132 K C -0.835 175.912 176.600 0.244 0.000 0.947 132 K CA -0.691 55.775 56.287 0.299 0.000 0.834 132 K CB 1.323 33.970 32.500 0.246 0.000 1.112 132 K HN 0.599 nan 8.250 nan 0.000 0.427 133 L N 5.705 127.043 121.223 0.192 0.000 2.485 133 L HA 0.054 4.390 4.340 -0.006 0.000 0.275 133 L C 1.091 178.048 176.870 0.144 0.000 1.207 133 L CA -0.020 54.912 54.840 0.153 0.000 0.855 133 L CB 0.497 42.604 42.059 0.080 0.000 1.114 133 L HN 0.719 nan 8.230 nan 0.000 0.485 134 L N 1.265 122.565 121.223 0.128 0.000 2.554 134 L HA 0.101 4.437 4.340 -0.006 0.000 0.225 134 L C 0.596 177.525 176.870 0.099 0.000 1.104 134 L CA 0.217 55.124 54.840 0.113 0.000 0.866 134 L CB 0.042 42.172 42.059 0.119 0.000 1.047 134 L HN 0.622 nan 8.230 nan 0.000 0.468 135 T N 1.394 116.003 114.554 0.091 0.000 2.723 135 T HA 0.182 4.529 4.350 -0.006 0.000 0.297 135 T C 0.614 175.349 174.700 0.059 0.000 0.925 135 T CA -0.255 61.887 62.100 0.070 0.000 1.030 135 T CB 0.822 69.727 68.868 0.063 0.000 0.905 135 T HN 0.254 nan 8.240 nan 0.000 0.502 136 S N 2.688 118.422 115.700 0.056 0.000 2.576 136 S HA 0.437 4.904 4.470 -0.006 0.000 0.272 136 S C 1.482 176.102 174.600 0.033 0.000 1.352 136 S CA 0.060 58.289 58.200 0.049 0.000 1.021 136 S CB 0.311 63.540 63.200 0.048 0.000 0.887 136 S HN 1.430 nan 8.310 nan 0.000 0.542 137 G N -0.009 108.805 108.800 0.024 0.000 2.143 137 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.248 137 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.248 137 G C -0.129 174.774 174.900 0.005 0.000 0.991 137 G CA 0.039 45.148 45.100 0.014 0.000 0.689 137 G HN 1.345 nan 8.290 nan 0.000 0.522 138 V N 0.746 120.659 119.914 -0.002 0.000 2.487 138 V HA 0.502 4.618 4.120 -0.006 0.000 0.298 138 V C -2.025 174.034 176.094 -0.059 0.000 1.028 138 V CA -1.905 60.381 62.300 -0.024 0.000 0.860 138 V CB 2.274 34.087 31.823 -0.016 0.000 0.991 138 V HN 0.078 nan 8.190 nan 0.000 0.427 139 P HA 0.167 nan 4.420 nan 0.000 0.268 139 P C -0.826 176.333 177.300 -0.237 0.000 1.205 139 P CA -0.258 62.726 63.100 -0.193 0.000 0.771 139 P CB 0.572 32.076 31.700 -0.328 0.000 0.858 140 L N 3.223 124.315 121.223 -0.219 0.000 2.272 140 L HA 0.475 4.811 4.340 -0.006 0.000 0.289 140 L C -0.557 176.170 176.870 -0.237 0.000 1.032 140 L CA 0.384 55.105 54.840 -0.198 0.000 0.810 140 L CB 0.575 42.571 42.059 -0.105 0.000 1.205 140 L HN 0.190 nan 8.230 nan 0.000 0.422 141 S N 5.999 121.552 115.700 -0.244 0.000 2.561 141 S HA 0.748 5.214 4.470 -0.006 0.000 0.303 141 S C -0.889 173.611 174.600 -0.167 0.000 1.110 141 S CA -0.499 57.597 58.200 -0.174 0.000 1.034 141 S CB 1.223 64.326 63.200 -0.162 0.000 1.010 141 S HN 0.533 nan 8.310 nan 0.000 0.482 142 L N 2.275 123.393 121.223 -0.176 0.000 2.381 142 L HA 0.566 4.902 4.340 -0.006 0.000 0.274 142 L C 0.993 177.782 176.870 -0.135 0.000 0.988 142 L CA -0.747 53.950 54.840 -0.238 0.000 0.824 142 L CB 1.773 43.530 42.059 -0.502 0.000 1.263 142 L HN 0.792 nan 8.230 nan 0.000 0.410 143 A N 2.372 125.160 122.820 -0.055 0.000 1.929 143 A HA 0.058 4.374 4.320 -0.006 0.000 0.216 143 A C 0.565 178.128 177.584 -0.034 0.000 1.176 143 A CA 1.332 53.363 52.037 -0.010 0.000 0.628 143 A CB 0.075 19.099 19.000 0.041 0.000 0.816 143 A HN 0.733 nan 8.150 nan 0.000 0.444 144 E N -2.622 117.572 120.200 -0.011 0.000 2.388 144 E HA 0.499 4.845 4.350 -0.006 0.000 0.282 144 E C -2.013 174.625 176.600 0.063 0.000 1.026 144 E CA -0.324 56.075 56.400 -0.000 0.000 0.820 144 E CB 1.814 31.486 29.700 -0.046 0.000 1.226 144 E HN 0.012 nan 8.360 nan 0.000 0.432 145 V N 3.443 123.355 119.914 -0.003 0.000 2.443 145 V HA 0.459 4.576 4.120 -0.006 0.000 0.293 145 V C -0.648 175.527 176.094 0.135 0.000 1.021 145 V CA -0.675 61.655 62.300 0.050 0.000 0.848 145 V CB 1.602 33.350 31.823 -0.125 0.000 0.998 145 V HN 0.606 nan 8.190 nan 0.000 0.424 146 E N 3.321 123.626 120.200 0.176 0.000 2.179 146 E HA 0.723 5.069 4.350 -0.006 0.000 0.275 146 E C -1.326 175.181 176.600 -0.155 0.000 0.945 146 E CA -0.653 55.747 56.400 0.000 0.000 0.792 146 E CB 2.769 32.586 29.700 0.195 0.000 1.125 146 E HN 0.428 nan 8.360 nan 0.000 0.397 147 V N 3.846 123.479 119.914 -0.469 0.000 2.638 147 V HA 0.469 4.585 4.120 -0.006 0.000 0.306 147 V C -1.031 174.686 176.094 -0.628 0.000 1.052 147 V CA -0.770 61.345 62.300 -0.308 0.000 0.885 147 V CB 0.829 32.600 31.823 -0.087 0.000 0.999 147 V HN 0.529 nan 8.190 nan 0.000 0.424 148 F N 2.355 122.375 119.950 0.117 0.000 2.579 148 F HA 0.591 5.115 4.527 -0.005 0.000 0.324 148 F C 1.254 177.108 175.800 0.090 0.000 1.058 148 F CA -0.997 57.063 58.000 0.101 0.000 0.944 148 F CB 1.993 41.055 39.000 0.104 0.000 1.245 148 F HN 0.269 nan 8.300 nan 0.000 0.477 149 R N 0.137 120.791 120.500 0.257 0.000 2.307 149 R HA 0.034 4.370 4.340 -0.006 0.000 0.199 149 R C -0.337 176.059 176.300 0.160 0.000 1.000 149 R CA 0.596 56.797 56.100 0.168 0.000 1.023 149 R CB -0.109 30.266 30.300 0.125 0.000 0.908 149 R HN 0.805 nan 8.270 nan 0.000 0.473 150 E N -1.344 118.969 120.200 0.187 0.000 2.459 150 E HA 0.743 5.089 4.350 -0.006 0.000 0.275 150 E C -0.818 175.854 176.600 0.119 0.000 0.987 150 E CA -0.925 55.553 56.400 0.129 0.000 0.828 150 E CB 1.508 31.260 29.700 0.087 0.000 1.428 150 E HN -0.024 nan 8.360 nan 0.000 0.457 151 S N 0.000 115.745 115.700 0.075 0.000 2.498 151 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 151 S CA 0.000 nan 58.200 nan 0.000 1.107 151 S CB 0.000 nan 63.200 nan 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517