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 1ru2_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPXXXXXX DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRGXXXXXXG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.445 174.700 -0.425 0.000 1.109 1 T CA 0.000 61.906 62.100 -0.324 0.000 1.349 1 T CB 0.000 68.570 68.868 -0.497 0.000 0.612 2 V N 2.501 122.179 119.914 -0.394 0.000 2.408 2 V HA 0.660 4.812 4.120 0.052 0.000 0.267 2 V C 0.639 176.385 176.094 -0.579 0.000 1.047 2 V CA -0.376 61.640 62.300 -0.473 0.000 0.937 2 V CB 0.690 32.259 31.823 -0.423 0.000 0.999 2 V HN 1.087 nan 8.190 nan 0.000 0.472 3 A N 5.397 127.872 122.820 -0.575 0.000 2.305 3 A HA 0.788 5.139 4.320 0.052 0.000 0.322 3 A C -1.133 176.183 177.584 -0.446 0.000 1.187 3 A CA -0.417 51.379 52.037 -0.401 0.000 0.825 3 A CB 0.505 19.384 19.000 -0.201 0.000 1.164 3 A HN 0.715 nan 8.150 nan 0.000 0.498 4 Y N 1.500 121.781 120.300 -0.032 0.000 2.328 4 Y HA 0.560 5.138 4.550 0.047 0.000 0.337 4 Y C -0.024 175.895 175.900 0.031 0.000 0.966 4 Y CA -0.245 57.848 58.100 -0.011 0.000 1.136 4 Y CB 1.505 39.947 38.460 -0.031 0.000 1.170 4 Y HN 0.476 nan 8.280 nan 0.000 0.470 5 I N 3.124 123.790 120.570 0.161 0.000 2.433 5 I HA 0.624 4.825 4.170 0.052 0.000 0.292 5 I C -0.294 175.892 176.117 0.115 0.000 1.001 5 I CA -1.006 60.367 61.300 0.122 0.000 1.119 5 I CB 1.751 39.800 38.000 0.083 0.000 1.289 5 I HN 0.665 nan 8.210 nan 0.000 0.438 6 A N 7.625 130.499 122.820 0.089 0.000 2.301 6 A HA 0.743 5.094 4.320 0.052 0.000 0.298 6 A C -0.418 177.202 177.584 0.060 0.000 1.185 6 A CA -0.343 51.739 52.037 0.076 0.000 0.830 6 A CB 0.267 19.289 19.000 0.037 0.000 1.112 6 A HN 0.667 nan 8.150 nan 0.000 0.508 7 I N 2.413 123.013 120.570 0.051 0.000 2.362 7 I HA 0.533 4.735 4.170 0.052 0.000 0.289 7 I C 0.652 176.763 176.117 -0.010 0.000 0.994 7 I CA -0.281 61.022 61.300 0.006 0.000 1.158 7 I CB 1.941 39.918 38.000 -0.038 0.000 1.315 7 I HN 0.696 nan 8.210 nan 0.000 0.451 8 G N 3.188 111.985 108.800 -0.005 0.000 2.542 8 G HA2 0.571 4.563 3.960 0.052 0.000 0.311 8 G HA3 0.571 4.563 3.960 0.052 0.000 0.311 8 G C -1.411 173.497 174.900 0.014 0.000 1.298 8 G CA -0.423 44.688 45.100 0.019 0.000 0.973 8 G HN 0.486 nan 8.290 nan 0.000 0.487 9 S N -0.362 115.329 115.700 -0.016 0.000 2.541 9 S HA 0.362 4.863 4.470 0.052 0.000 0.280 9 S C 0.518 174.964 174.600 -0.258 0.000 1.112 9 S CA -0.775 57.356 58.200 -0.114 0.000 0.925 9 S CB 1.045 64.130 63.200 -0.193 0.000 1.067 9 S HN 0.793 nan 8.310 nan 0.000 0.479 10 N N 4.333 122.801 118.700 -0.386 0.000 2.279 10 N HA 0.191 4.963 4.740 0.052 0.000 0.226 10 N C -0.183 175.143 175.510 -0.307 0.000 1.126 10 N CA -0.409 52.253 53.050 -0.646 0.000 0.846 10 N CB 0.037 38.024 38.487 -0.834 0.000 1.050 10 N HN 0.378 nan 8.380 nan 0.000 0.502 11 L N 0.686 121.789 121.223 -0.199 0.000 2.417 11 L HA 0.226 4.598 4.340 0.052 0.000 0.268 11 L C 1.594 178.443 176.870 -0.035 0.000 1.158 11 L CA -0.497 54.277 54.840 -0.110 0.000 0.819 11 L CB 0.913 42.915 42.059 -0.094 0.000 1.112 11 L HN 0.167 nan 8.230 nan 0.000 0.458 12 A N 1.476 124.297 122.820 0.002 0.000 1.930 12 A HA -0.057 4.295 4.320 0.052 0.000 0.217 12 A C 1.193 178.861 177.584 0.140 0.000 1.175 12 A CA 1.137 53.212 52.037 0.062 0.000 0.627 12 A CB -0.095 18.920 19.000 0.025 0.000 0.815 12 A HN 0.630 nan 8.150 nan 0.000 0.443 13 S N 0.338 116.093 115.700 0.092 0.000 2.078 13 S HA 0.347 4.848 4.470 0.052 0.000 0.168 13 S C -2.250 172.366 174.600 0.027 0.000 1.542 13 S CA -0.727 57.546 58.200 0.122 0.000 1.223 13 S CB 1.011 64.261 63.200 0.084 0.000 1.152 13 S HN 0.485 nan 8.310 nan 0.000 0.452 14 P HA 0.214 nan 4.420 nan 0.000 0.257 14 P C 1.141 178.255 177.300 -0.311 0.000 1.281 14 P CA -0.123 62.855 63.100 -0.204 0.000 0.826 14 P CB 0.198 31.717 31.700 -0.300 0.000 1.237 15 L N 0.057 121.119 121.223 -0.269 0.000 2.042 15 L HA -0.169 4.203 4.340 0.052 0.000 0.210 15 L C 2.568 179.341 176.870 -0.161 0.000 1.076 15 L CA 1.521 56.200 54.840 -0.269 0.000 0.749 15 L CB -0.567 41.452 42.059 -0.068 0.000 0.893 15 L HN -0.038 nan 8.230 nan 0.000 0.432 16 E N -0.580 119.566 120.200 -0.090 0.000 2.152 16 E HA -0.234 4.148 4.350 0.052 0.000 0.192 16 E C 1.966 178.519 176.600 -0.079 0.000 0.983 16 E CA 0.758 57.125 56.400 -0.056 0.000 0.818 16 E CB -0.092 29.593 29.700 -0.026 0.000 0.758 16 E HN 0.393 nan 8.360 nan 0.000 0.467 17 Q N 0.842 120.576 119.800 -0.111 0.000 2.045 17 Q HA -0.130 4.242 4.340 0.052 0.000 0.206 17 Q C 2.099 178.015 176.000 -0.140 0.000 0.991 17 Q CA 1.787 57.521 55.803 -0.116 0.000 0.851 17 Q CB -0.322 28.337 28.738 -0.133 0.000 0.911 17 Q HN 0.120 nan 8.270 nan 0.000 0.418 18 V N 1.146 120.922 119.914 -0.230 0.000 2.453 18 V HA -0.188 3.963 4.120 0.052 0.000 0.247 18 V C 2.112 178.107 176.094 -0.165 0.000 1.048 18 V CA 1.783 63.910 62.300 -0.289 0.000 1.049 18 V CB -0.720 30.731 31.823 -0.620 0.000 0.672 18 V HN 0.445 nan 8.190 nan 0.000 0.457 19 N N 0.604 119.243 118.700 -0.101 0.000 2.120 19 N HA -0.138 4.634 4.740 0.052 0.000 0.188 19 N C 1.999 177.505 175.510 -0.006 0.000 1.024 19 N CA 1.619 54.669 53.050 0.001 0.000 0.852 19 N CB -0.229 38.277 38.487 0.032 0.000 1.003 19 N HN 0.477 nan 8.380 nan 0.000 0.424 20 A N 1.274 124.079 122.820 -0.025 0.000 1.917 20 A HA -0.119 4.233 4.320 0.052 0.000 0.219 20 A C 2.392 179.969 177.584 -0.011 0.000 1.182 20 A CA 2.160 54.188 52.037 -0.016 0.000 0.633 20 A CB -0.816 18.169 19.000 -0.024 0.000 0.819 20 A HN 0.360 nan 8.150 nan 0.000 0.448 21 A N -0.649 122.154 122.820 -0.028 0.000 1.898 21 A HA 0.014 4.365 4.320 0.052 0.000 0.216 21 A C 2.182 179.768 177.584 0.003 0.000 1.181 21 A CA 1.447 53.473 52.037 -0.017 0.000 0.620 21 A CB -0.532 18.444 19.000 -0.040 0.000 0.819 21 A HN 0.473 nan 8.150 nan 0.000 0.442 22 L N -0.893 120.334 121.223 0.007 0.000 2.093 22 L HA -0.169 4.202 4.340 0.052 0.000 0.208 22 L C 2.575 179.465 176.870 0.033 0.000 1.085 22 L CA 1.750 56.611 54.840 0.034 0.000 0.755 22 L CB -0.318 41.782 42.059 0.069 0.000 0.904 22 L HN 0.406 nan 8.230 nan 0.000 0.435 23 K N 0.683 121.099 120.400 0.027 0.000 2.032 23 K HA -0.173 4.179 4.320 0.052 0.000 0.209 23 K C 2.028 178.643 176.600 0.025 0.000 1.048 23 K CA 1.726 58.028 56.287 0.025 0.000 0.927 23 K CB -0.324 32.188 32.500 0.020 0.000 0.712 23 K HN 0.213 nan 8.250 nan 0.000 0.441 24 A N 0.714 123.548 122.820 0.025 0.000 1.933 24 A HA -0.078 4.274 4.320 0.052 0.000 0.218 24 A C 2.229 179.835 177.584 0.037 0.000 1.175 24 A CA 1.473 53.530 52.037 0.033 0.000 0.628 24 A CB -0.687 18.333 19.000 0.033 0.000 0.814 24 A HN 0.349 nan 8.150 nan 0.000 0.444 25 L N -0.682 120.560 121.223 0.031 0.000 2.042 25 L HA -0.191 4.181 4.340 0.052 0.000 0.210 25 L C 2.756 179.633 176.870 0.012 0.000 1.076 25 L CA 1.295 56.149 54.840 0.024 0.000 0.749 25 L CB -0.759 41.314 42.059 0.023 0.000 0.893 25 L HN 0.512 nan 8.230 nan 0.000 0.432 26 G N -1.251 107.561 108.800 0.021 0.000 2.509 26 G HA2 -0.204 3.787 3.960 0.052 0.000 0.218 26 G HA3 -0.204 3.787 3.960 0.052 0.000 0.218 26 G C 0.938 175.851 174.900 0.022 0.000 1.124 26 G CA 0.527 45.643 45.100 0.026 0.000 0.776 26 G HN 0.301 nan 8.290 nan 0.000 0.547 27 D N 0.119 120.531 120.400 0.020 0.000 2.339 27 D HA 0.143 4.814 4.640 0.052 0.000 0.217 27 D C 0.991 177.297 176.300 0.010 0.000 1.050 27 D CA -0.265 53.748 54.000 0.021 0.000 0.856 27 D CB 0.263 41.081 40.800 0.031 0.000 0.922 27 D HN 0.273 nan 8.370 nan 0.000 0.518 28 I N 3.364 123.919 120.570 -0.025 0.000 2.618 28 I HA 0.029 4.231 4.170 0.052 0.000 0.284 28 I C -1.795 174.238 176.117 -0.139 0.000 1.146 28 I CA -1.398 59.818 61.300 -0.140 0.000 1.425 28 I CB 0.431 38.301 38.000 -0.217 0.000 1.383 28 I HN -0.245 nan 8.210 nan 0.000 0.562 29 P HA -0.031 nan 4.420 nan 0.000 0.270 29 P C -0.077 177.171 177.300 -0.087 0.000 1.223 29 P CA 0.143 63.201 63.100 -0.069 0.000 0.785 29 P CB 0.427 32.114 31.700 -0.021 0.000 0.923 30 E N -2.028 118.154 120.200 -0.030 0.000 2.883 30 E HA -0.152 4.230 4.350 0.052 0.000 0.271 30 E C -0.465 176.121 176.600 -0.023 0.000 1.049 30 E CA 1.113 57.504 56.400 -0.015 0.000 0.817 30 E CB -2.062 27.629 29.700 -0.015 0.000 1.407 30 E HN 0.516 nan 8.360 nan 0.000 0.434 31 S N -0.230 115.456 115.700 -0.023 0.000 2.588 31 S HA 0.701 5.202 4.470 0.052 0.000 0.275 31 S C -0.483 174.138 174.600 0.034 0.000 1.130 31 S CA -0.809 57.360 58.200 -0.051 0.000 0.855 31 S CB 2.566 65.704 63.200 -0.103 0.000 1.116 31 S HN 0.381 nan 8.310 nan 0.000 0.472 32 H N -0.741 118.290 119.070 -0.064 0.000 3.064 32 H HA 0.520 5.108 4.556 0.055 0.000 0.352 32 H C -1.751 173.544 175.328 -0.056 0.000 1.260 32 H CA -0.887 55.130 56.048 -0.051 0.000 1.160 32 H CB 0.323 30.060 29.762 -0.042 0.000 1.879 32 H HN 0.510 nan 8.280 nan 0.000 0.544 33 I N 2.462 123.069 120.570 0.062 0.000 2.529 33 I HA -0.016 4.185 4.170 0.052 0.000 0.284 33 I C 1.271 177.414 176.117 0.043 0.000 1.082 33 I CA -0.275 61.022 61.300 -0.005 0.000 1.406 33 I CB 1.034 39.050 38.000 0.026 0.000 1.405 33 I HN 0.472 nan 8.210 nan 0.000 0.548 34 L N 4.259 125.455 121.223 -0.046 0.000 2.200 34 L HA 0.172 4.544 4.340 0.052 0.000 0.200 34 L C 0.261 177.141 176.870 0.017 0.000 1.072 34 L CA 0.974 55.810 54.840 -0.007 0.000 0.787 34 L CB 0.112 42.121 42.059 -0.083 0.000 0.957 34 L HN 0.643 nan 8.230 nan 0.000 0.459 35 T N -0.851 113.709 114.554 0.011 0.000 2.932 35 T HA 0.510 4.892 4.350 0.052 0.000 0.318 35 T C -0.945 173.790 174.700 0.059 0.000 1.265 35 T CA -0.440 61.683 62.100 0.038 0.000 1.036 35 T CB 2.806 71.706 68.868 0.053 0.000 1.209 35 T HN -0.324 nan 8.240 nan 0.000 0.484 36 V N 2.418 122.371 119.914 0.065 0.000 2.604 36 V HA 0.659 4.810 4.120 0.052 0.000 0.305 36 V C 0.633 176.788 176.094 0.102 0.000 1.043 36 V CA -0.936 61.424 62.300 0.100 0.000 0.888 36 V CB 1.981 33.865 31.823 0.102 0.000 0.995 36 V HN 1.141 nan 8.190 nan 0.000 0.429 37 S N 3.355 119.155 115.700 0.167 0.000 2.617 37 S HA 0.342 4.843 4.470 0.052 0.000 0.259 37 S C 0.425 175.081 174.600 0.092 0.000 1.301 37 S CA -0.440 57.873 58.200 0.189 0.000 0.984 37 S CB 0.755 64.156 63.200 0.336 0.000 0.954 37 S HN 0.664 nan 8.310 nan 0.000 0.572 38 S N 0.928 116.635 115.700 0.011 0.000 2.576 38 S HA 0.310 4.811 4.470 0.052 0.000 0.272 38 S C -0.272 174.212 174.600 -0.193 0.000 1.352 38 S CA -0.171 57.863 58.200 -0.278 0.000 1.021 38 S CB -0.372 62.551 63.200 -0.462 0.000 0.887 38 S HN 0.464 nan 8.310 nan 0.000 0.542 39 F N 1.403 121.172 119.950 -0.302 0.000 2.389 39 F HA 0.419 4.977 4.527 0.051 0.000 0.337 39 F C -0.021 175.607 175.800 -0.287 0.000 1.112 39 F CA -1.192 56.697 58.000 -0.184 0.000 1.192 39 F CB -0.012 38.911 39.000 -0.127 0.000 1.185 39 F HN 0.388 nan 8.300 nan 0.000 0.552 40 Y N 0.825 121.356 120.300 0.386 0.000 2.346 40 Y HA 0.362 4.944 4.550 0.053 0.000 0.332 40 Y C 0.153 176.287 175.900 0.391 0.000 0.985 40 Y CA -1.040 57.258 58.100 0.330 0.000 1.112 40 Y CB 1.659 40.262 38.460 0.239 0.000 1.170 40 Y HN 0.433 nan 8.280 nan 0.000 0.447 41 R N 2.741 123.582 120.500 0.568 0.000 2.220 41 R HA 0.362 4.734 4.340 0.052 0.000 0.340 41 R C -0.644 175.840 176.300 0.307 0.000 1.076 41 R CA -0.025 56.377 56.100 0.503 0.000 0.920 41 R CB 0.203 30.608 30.300 0.176 0.000 1.062 41 R HN 0.807 nan 8.270 nan 0.000 0.469 42 T N 2.320 117.045 114.554 0.285 0.000 2.863 42 T HA 0.476 4.858 4.350 0.052 0.000 0.285 42 T C -2.636 172.160 174.700 0.160 0.000 1.009 42 T CA -2.598 59.622 62.100 0.200 0.000 0.989 42 T CB 2.068 71.048 68.868 0.187 0.000 1.004 42 T HN 0.295 nan 8.240 nan 0.000 0.455 43 P HA 0.174 nan 4.420 nan 0.000 0.265 43 P C -2.179 175.188 177.300 0.111 0.000 1.187 43 P CA -0.626 62.545 63.100 0.120 0.000 0.766 43 P CB -0.377 31.384 31.700 0.102 0.000 0.820 52 D N -1.277 119.132 120.400 0.015 0.000 2.217 52 D HA 0.534 5.206 4.640 0.052 0.000 0.248 52 D C -0.873 175.444 176.300 0.027 0.000 1.008 52 D CA 0.062 54.126 54.000 0.106 0.000 0.914 52 D CB 0.511 41.389 40.800 0.131 0.000 1.182 52 D HN 0.134 nan 8.370 nan 0.000 0.451 53 Y N 0.491 120.809 120.300 0.031 0.000 2.376 53 Y HA 0.412 4.995 4.550 0.054 0.000 0.325 53 Y C -0.045 175.907 175.900 0.087 0.000 1.199 53 Y CA -0.804 57.284 58.100 -0.020 0.000 1.206 53 Y CB 1.047 39.395 38.460 -0.187 0.000 1.229 53 Y HN 0.193 nan 8.280 nan 0.000 0.480 54 L N 3.434 124.697 121.223 0.068 0.000 2.272 54 L HA 0.482 4.854 4.340 0.052 0.000 0.289 54 L C -1.313 175.520 176.870 -0.061 0.000 1.032 54 L CA -0.207 54.562 54.840 -0.117 0.000 0.810 54 L CB 0.409 42.039 42.059 -0.715 0.000 1.205 54 L HN 0.764 nan 8.230 nan 0.000 0.422 55 N N 3.705 122.441 118.700 0.061 0.000 2.269 55 N HA 0.875 5.646 4.740 0.052 0.000 0.304 55 N C -1.340 174.292 175.510 0.203 0.000 1.072 55 N CA -0.479 52.638 53.050 0.112 0.000 0.802 55 N CB 2.200 40.802 38.487 0.192 0.000 1.348 55 N HN 0.687 nan 8.380 nan 0.000 0.484 56 A N 0.572 123.489 122.820 0.162 0.000 2.609 56 A HA 0.899 5.250 4.320 0.052 0.000 0.291 56 A C -1.652 176.058 177.584 0.209 0.000 1.096 56 A CA -0.671 51.520 52.037 0.257 0.000 0.684 56 A CB 1.246 20.394 19.000 0.246 0.000 1.282 56 A HN 0.661 nan 8.150 nan 0.000 0.412 57 A N 0.034 123.000 122.820 0.242 0.000 2.365 57 A HA 0.761 5.113 4.320 0.052 0.000 0.318 57 A C -1.131 176.569 177.584 0.194 0.000 1.091 57 A CA -0.524 51.632 52.037 0.199 0.000 0.763 57 A CB 1.445 20.562 19.000 0.195 0.000 1.248 57 A HN 1.505 nan 8.150 nan 0.000 0.442 58 V N 1.226 121.241 119.914 0.168 0.000 2.531 58 V HA 0.662 4.813 4.120 0.052 0.000 0.301 58 V C 0.382 176.522 176.094 0.078 0.000 1.034 58 V CA -0.457 61.912 62.300 0.115 0.000 0.865 58 V CB 1.596 33.461 31.823 0.068 0.000 0.995 58 V HN 1.254 nan 8.190 nan 0.000 0.424 59 A N 5.189 128.016 122.820 0.011 0.000 2.269 59 A HA 0.760 5.111 4.320 0.052 0.000 0.302 59 A C -0.819 176.614 177.584 -0.253 0.000 1.266 59 A CA -0.184 51.698 52.037 -0.257 0.000 0.894 59 A CB 0.267 19.162 19.000 -0.176 0.000 1.147 59 A HN 0.848 nan 8.150 nan 0.000 0.537 60 L N 2.412 123.434 121.223 -0.334 0.000 2.343 60 L HA 0.536 4.908 4.340 0.052 0.000 0.278 60 L C -0.089 176.562 176.870 -0.365 0.000 0.996 60 L CA -0.429 54.245 54.840 -0.276 0.000 0.831 60 L CB 1.634 43.587 42.059 -0.176 0.000 1.232 60 L HN 0.740 nan 8.230 nan 0.000 0.413 61 E N 3.128 123.060 120.200 -0.447 0.000 2.324 61 E HA 0.435 4.817 4.350 0.052 0.000 0.271 61 E C -0.886 175.500 176.600 -0.356 0.000 1.028 61 E CA 0.299 56.422 56.400 -0.462 0.000 0.890 61 E CB 0.816 30.117 29.700 -0.665 0.000 1.004 61 E HN 0.602 nan 8.360 nan 0.000 0.431 62 T N 2.654 117.051 114.554 -0.261 0.000 2.982 62 T HA 0.330 4.711 4.350 0.052 0.000 0.321 62 T C -0.113 174.531 174.700 -0.094 0.000 1.229 62 T CA -0.557 61.452 62.100 -0.152 0.000 1.044 62 T CB 1.179 69.984 68.868 -0.106 0.000 1.184 62 T HN 0.279 nan 8.240 nan 0.000 0.477 63 S N 2.786 118.467 115.700 -0.032 0.000 2.556 63 S HA 0.337 4.839 4.470 0.052 0.000 0.216 63 S C 0.629 175.264 174.600 0.059 0.000 0.970 63 S CA -0.315 57.890 58.200 0.009 0.000 0.912 63 S CB -0.248 62.957 63.200 0.008 0.000 0.790 63 S HN 0.529 nan 8.310 nan 0.000 0.504 64 L N 2.010 123.283 121.223 0.083 0.000 2.417 64 L HA 0.435 4.806 4.340 0.052 0.000 0.268 64 L C 0.751 177.753 176.870 0.219 0.000 1.158 64 L CA -0.762 54.149 54.840 0.119 0.000 0.819 64 L CB 0.384 42.499 42.059 0.093 0.000 1.112 64 L HN 0.148 nan 8.230 nan 0.000 0.458 65 A N 4.372 127.259 122.820 0.112 0.000 2.406 65 A HA 0.301 4.653 4.320 0.052 0.000 0.243 65 A C -1.544 175.941 177.584 -0.165 0.000 1.082 65 A CA -1.054 50.997 52.037 0.023 0.000 0.786 65 A CB -0.185 18.804 19.000 -0.019 0.000 1.029 65 A HN 0.624 nan 8.150 nan 0.000 0.495 66 P HA -0.202 nan 4.420 nan 0.000 0.216 66 P C 1.168 178.279 177.300 -0.314 0.000 1.150 66 P CA 1.730 64.273 63.100 -0.929 0.000 0.837 66 P CB 0.014 31.052 31.700 -1.103 0.000 0.786 67 E N 0.897 120.977 120.200 -0.200 0.000 2.152 67 E HA -0.185 4.197 4.350 0.052 0.000 0.192 67 E C 1.692 178.279 176.600 -0.021 0.000 0.983 67 E CA 1.130 57.477 56.400 -0.088 0.000 0.818 67 E CB -0.948 28.711 29.700 -0.068 0.000 0.758 67 E HN 0.340 nan 8.360 nan 0.000 0.467 68 E N 0.799 121.001 120.200 0.004 0.000 2.051 68 E HA -0.160 4.222 4.350 0.052 0.000 0.192 68 E C 2.212 178.915 176.600 0.172 0.000 0.991 68 E CA 1.143 57.598 56.400 0.092 0.000 0.799 68 E CB -0.236 29.528 29.700 0.108 0.000 0.748 68 E HN 0.132 nan 8.360 nan 0.000 0.449 69 L N 1.145 122.440 121.223 0.120 0.000 2.042 69 L HA -0.175 4.197 4.340 0.052 0.000 0.210 69 L C 2.229 179.186 176.870 0.145 0.000 1.076 69 L CA 1.364 56.295 54.840 0.152 0.000 0.749 69 L CB -0.464 41.708 42.059 0.189 0.000 0.893 69 L HN 0.130 nan 8.230 nan 0.000 0.432 70 L N -0.048 121.221 121.223 0.077 0.000 2.046 70 L HA -0.200 4.172 4.340 0.052 0.000 0.208 70 L C 2.227 179.132 176.870 0.058 0.000 1.077 70 L CA 1.670 56.547 54.840 0.062 0.000 0.747 70 L CB -0.975 41.098 42.059 0.023 0.000 0.896 70 L HN 0.377 nan 8.230 nan 0.000 0.432 71 N N -0.830 117.895 118.700 0.043 0.000 2.104 71 N HA -0.216 4.556 4.740 0.052 0.000 0.190 71 N C 1.859 177.340 175.510 -0.049 0.000 1.024 71 N CA 1.694 54.733 53.050 -0.019 0.000 0.853 71 N CB -0.563 37.891 38.487 -0.054 0.000 1.008 71 N HN 0.567 nan 8.380 nan 0.000 0.424 72 H N 0.228 119.309 119.070 0.019 0.000 2.357 72 H HA -0.040 4.547 4.556 0.052 0.000 0.301 72 H C 2.031 177.373 175.328 0.024 0.000 1.082 72 H CA 1.950 58.011 56.048 0.022 0.000 1.342 72 H CB -0.202 29.576 29.762 0.027 0.000 1.389 72 H HN 0.428 nan 8.280 nan 0.000 0.511 73 T N -0.742 113.904 114.554 0.154 0.000 2.867 73 T HA -0.138 4.243 4.350 0.052 0.000 0.268 73 T C 1.946 176.683 174.700 0.063 0.000 1.057 73 T CA 1.019 63.178 62.100 0.099 0.000 1.136 73 T CB -0.186 68.738 68.868 0.094 0.000 0.874 73 T HN 0.322 nan 8.240 nan 0.000 0.466 74 Q N 0.516 120.344 119.800 0.047 0.000 2.119 74 Q HA -0.019 4.352 4.340 0.052 0.000 0.201 74 Q C 2.603 178.608 176.000 0.008 0.000 0.972 74 Q CA 1.168 56.986 55.803 0.025 0.000 0.847 74 Q CB -0.196 28.551 28.738 0.014 0.000 0.903 74 Q HN 0.574 nan 8.270 nan 0.000 0.433 75 R N 0.862 121.357 120.500 -0.008 0.000 2.091 75 R HA -0.159 4.213 4.340 0.052 0.000 0.238 75 R C 2.031 178.333 176.300 0.004 0.000 1.136 75 R CA 1.374 57.461 56.100 -0.022 0.000 0.959 75 R CB -0.241 30.019 30.300 -0.067 0.000 0.856 75 R HN 0.241 nan 8.270 nan 0.000 0.437 76 I N 0.858 121.443 120.570 0.026 0.000 2.286 76 I HA -0.230 3.972 4.170 0.052 0.000 0.248 76 I C 2.126 178.253 176.117 0.017 0.000 1.115 76 I CA 1.442 62.760 61.300 0.030 0.000 1.392 76 I CB -0.314 37.714 38.000 0.047 0.000 1.065 76 I HN 0.312 nan 8.210 nan 0.000 0.418 77 E N 0.872 121.084 120.200 0.019 0.000 2.085 77 E HA -0.227 4.154 4.350 0.052 0.000 0.194 77 E C 2.327 178.930 176.600 0.006 0.000 0.994 77 E CA 1.261 57.669 56.400 0.013 0.000 0.801 77 E CB -0.141 29.572 29.700 0.021 0.000 0.743 77 E HN 0.470 nan 8.360 nan 0.000 0.453 78 L N 0.554 121.779 121.223 0.004 0.000 2.056 78 L HA -0.218 4.154 4.340 0.052 0.000 0.207 78 L C 2.517 179.386 176.870 -0.003 0.000 1.078 78 L CA 1.251 56.090 54.840 -0.001 0.000 0.749 78 L CB -0.226 41.830 42.059 -0.004 0.000 0.901 78 L HN 0.140 nan 8.230 nan 0.000 0.433 79 Q N -1.021 118.778 119.800 -0.001 0.000 2.137 79 Q HA -0.129 4.243 4.340 0.052 0.000 0.198 79 Q C 1.917 177.915 176.000 -0.002 0.000 0.960 79 Q CA 0.855 56.657 55.803 -0.001 0.000 0.847 79 Q CB 0.197 28.937 28.738 0.003 0.000 0.915 79 Q HN 0.383 nan 8.270 nan 0.000 0.448 80 Q N -0.640 119.159 119.800 -0.003 0.000 2.352 80 Q HA 0.156 4.527 4.340 0.052 0.000 0.212 80 Q C 0.351 176.341 176.000 -0.017 0.000 0.888 80 Q CA 0.241 56.039 55.803 -0.009 0.000 0.934 80 Q CB 0.727 29.460 28.738 -0.008 0.000 1.093 80 Q HN 0.197 nan 8.270 nan 0.000 0.523 81 G N 1.248 110.040 108.800 -0.014 0.000 2.361 81 G HA2 0.065 4.057 3.960 0.052 0.000 0.260 81 G HA3 0.065 4.057 3.960 0.052 0.000 0.260 81 G C 0.795 175.683 174.900 -0.021 0.000 1.261 81 G CA -0.356 44.732 45.100 -0.020 0.000 0.897 81 G HN -0.041 nan 8.290 nan 0.000 0.499 82 R N 1.777 122.260 120.500 -0.029 0.000 2.139 82 R HA -0.066 4.305 4.340 0.052 0.000 0.243 82 R C 1.411 177.698 176.300 -0.022 0.000 1.145 82 R CA 1.184 57.267 56.100 -0.027 0.000 0.976 82 R CB -0.480 29.798 30.300 -0.036 0.000 0.866 82 R HN 0.638 nan 8.270 nan 0.000 0.449 91 P HA -0.017 nan 4.420 nan 0.000 0.221 91 P C 1.695 179.008 177.300 0.021 0.000 1.145 91 P CA 0.976 64.086 63.100 0.016 0.000 0.795 91 P CB 0.075 31.788 31.700 0.021 0.000 0.775 92 R N -0.838 119.671 120.500 0.014 0.000 2.115 92 R HA -0.023 4.349 4.340 0.052 0.000 0.226 92 R C 1.967 178.271 176.300 0.007 0.000 1.100 92 R CA 1.846 57.958 56.100 0.019 0.000 0.980 92 R CB -1.200 29.108 30.300 0.012 0.000 0.875 92 R HN 0.300 nan 8.270 nan 0.000 0.445 93 T N -2.302 112.243 114.554 -0.016 0.000 3.086 93 T HA 0.263 4.644 4.350 0.052 0.000 0.250 93 T C 0.069 174.741 174.700 -0.046 0.000 1.074 93 T CA -0.215 61.858 62.100 -0.045 0.000 0.988 93 T CB 0.299 69.134 68.868 -0.055 0.000 0.988 93 T HN -0.045 nan 8.240 nan 0.000 0.530 94 L N 1.168 122.379 121.223 -0.019 0.000 2.476 94 L HA 0.723 5.095 4.340 0.052 0.000 0.269 94 L C -2.340 174.538 176.870 0.013 0.000 0.965 94 L CA -0.654 54.174 54.840 -0.019 0.000 0.845 94 L CB 2.342 44.384 42.059 -0.028 0.000 1.259 94 L HN 0.018 nan 8.230 nan 0.000 0.403 95 D N 4.529 124.944 120.400 0.025 0.000 2.549 95 D HA 0.484 5.155 4.640 0.052 0.000 0.251 95 D C -1.466 174.861 176.300 0.046 0.000 1.153 95 D CA -0.024 54.007 54.000 0.052 0.000 0.861 95 D CB 1.302 42.149 40.800 0.078 0.000 1.207 95 D HN 0.581 nan 8.370 nan 0.000 0.543 96 L N 3.586 124.843 121.223 0.057 0.000 2.295 96 L HA 0.440 4.811 4.340 0.052 0.000 0.281 96 L C -0.727 176.198 176.870 0.090 0.000 1.018 96 L CA -0.807 54.070 54.840 0.063 0.000 0.841 96 L CB 1.325 43.418 42.059 0.057 0.000 1.218 96 L HN 0.277 nan 8.230 nan 0.000 0.424 97 D N 3.955 124.411 120.400 0.094 0.000 2.308 97 D HA 0.427 5.099 4.640 0.052 0.000 0.242 97 D C 0.015 176.400 176.300 0.141 0.000 1.059 97 D CA -0.193 53.887 54.000 0.134 0.000 0.830 97 D CB 2.541 43.389 40.800 0.080 0.000 1.161 97 D HN 0.257 nan 8.370 nan 0.000 0.494 98 I N 3.333 124.018 120.570 0.190 0.000 2.363 98 I HA 0.070 4.272 4.170 0.052 0.000 0.292 98 I C 1.679 177.937 176.117 0.235 0.000 1.075 98 I CA -0.055 61.364 61.300 0.198 0.000 1.333 98 I CB 0.688 38.806 38.000 0.196 0.000 1.415 98 I HN 0.302 nan 8.210 nan 0.000 0.502 99 M N 5.694 125.416 119.600 0.203 0.000 2.191 99 M HA 0.109 4.621 4.480 0.052 0.000 0.262 99 M C 0.033 176.473 176.300 0.234 0.000 1.083 99 M CA 1.469 56.894 55.300 0.208 0.000 1.154 99 M CB 0.211 32.890 32.600 0.132 0.000 1.344 99 M HN 0.389 nan 8.290 nan 0.000 0.431 100 L N -1.569 119.796 121.223 0.238 0.000 2.409 100 L HA 0.414 4.785 4.340 0.052 0.000 0.262 100 L C -1.387 175.645 176.870 0.270 0.000 0.992 100 L CA -0.357 54.623 54.840 0.233 0.000 0.817 100 L CB 2.570 44.723 42.059 0.157 0.000 1.350 100 L HN -0.062 nan 8.230 nan 0.000 0.411 101 F N 2.103 122.108 119.950 0.091 0.000 2.552 101 F HA 0.631 5.182 4.527 0.040 0.000 0.369 101 F C 0.896 176.718 175.800 0.036 0.000 1.112 101 F CA 0.204 58.232 58.000 0.046 0.000 1.129 101 F CB 0.653 39.677 39.000 0.041 0.000 1.360 101 F HN 0.667 nan 8.300 nan 0.000 0.473 102 G N 4.699 113.386 108.800 -0.188 0.000 2.614 102 G HA2 -0.456 3.536 3.960 0.052 0.000 0.303 102 G HA3 -0.456 3.536 3.960 0.052 0.000 0.303 102 G C 0.587 175.513 174.900 0.043 0.000 1.270 102 G CA 0.760 45.807 45.100 -0.087 0.000 0.988 102 G HN 0.692 nan 8.290 nan 0.000 0.551 103 N N 2.025 120.758 118.700 0.056 0.000 2.313 103 N HA 0.169 4.941 4.740 0.052 0.000 0.207 103 N C 0.315 175.893 175.510 0.114 0.000 1.141 103 N CA 0.502 53.598 53.050 0.077 0.000 0.830 103 N CB 0.029 38.549 38.487 0.055 0.000 1.008 103 N HN 0.534 nan 8.380 nan 0.000 0.481 104 E N -0.087 120.216 120.200 0.172 0.000 2.373 104 E HA 0.077 4.459 4.350 0.052 0.000 0.267 104 E C -0.500 176.186 176.600 0.143 0.000 1.032 104 E CA -0.051 56.452 56.400 0.171 0.000 0.889 104 E CB 1.874 31.725 29.700 0.252 0.000 0.984 104 E HN -0.087 nan 8.360 nan 0.000 0.425 105 V N 5.175 125.150 119.914 0.102 0.000 2.370 105 V HA 0.362 4.513 4.120 0.052 0.000 0.283 105 V C 0.087 176.215 176.094 0.057 0.000 1.023 105 V CA -0.411 61.940 62.300 0.085 0.000 0.857 105 V CB 0.707 32.573 31.823 0.072 0.000 0.985 105 V HN 0.468 nan 8.190 nan 0.000 0.443 106 I N 4.657 125.257 120.570 0.051 0.000 2.499 106 I HA 0.458 4.660 4.170 0.052 0.000 0.288 106 I C -0.125 176.003 176.117 0.018 0.000 1.048 106 I CA -0.253 61.058 61.300 0.019 0.000 1.062 106 I CB 1.842 39.837 38.000 -0.008 0.000 1.238 106 I HN 0.597 nan 8.210 nan 0.000 0.426 107 N N 5.287 123.990 118.700 0.006 0.000 2.727 107 N HA 0.282 5.053 4.740 0.052 0.000 0.252 107 N C -0.958 174.545 175.510 -0.012 0.000 1.283 107 N CA -0.146 52.904 53.050 -0.001 0.000 0.782 107 N CB 0.970 39.459 38.487 0.004 0.000 1.199 107 N HN 0.784 nan 8.380 nan 0.000 0.520 108 T N -1.495 113.048 114.554 -0.019 0.000 2.927 108 T HA 0.276 4.658 4.350 0.052 0.000 0.286 108 T C 1.176 175.858 174.700 -0.029 0.000 1.040 108 T CA -0.418 61.668 62.100 -0.024 0.000 1.010 108 T CB 1.942 70.794 68.868 -0.027 0.000 1.177 108 T HN 0.045 nan 8.240 nan 0.000 0.546 109 E N 0.173 120.356 120.200 -0.028 0.000 2.085 109 E HA -0.110 4.271 4.350 0.052 0.000 0.194 109 E C 2.109 178.689 176.600 -0.034 0.000 0.994 109 E CA 1.570 57.951 56.400 -0.031 0.000 0.801 109 E CB -0.106 29.578 29.700 -0.026 0.000 0.743 109 E HN 0.613 nan 8.360 nan 0.000 0.453 110 R N -1.415 119.067 120.500 -0.029 0.000 2.254 110 R HA 0.192 4.564 4.340 0.052 0.000 0.195 110 R C -0.265 176.022 176.300 -0.022 0.000 0.957 110 R CA -0.004 56.081 56.100 -0.026 0.000 1.024 110 R CB 0.498 30.785 30.300 -0.023 0.000 0.952 110 R HN 0.016 nan 8.270 nan 0.000 0.484 111 L N 0.191 121.400 121.223 -0.024 0.000 2.505 111 L HA 0.300 4.671 4.340 0.052 0.000 0.266 111 L C -1.390 175.475 176.870 -0.007 0.000 0.954 111 L CA -0.060 54.774 54.840 -0.011 0.000 0.852 111 L CB 2.517 44.562 42.059 -0.025 0.000 1.282 111 L HN -0.208 nan 8.230 nan 0.000 0.403 112 T N 4.045 118.604 114.554 0.009 0.000 2.864 112 T HA 0.683 5.064 4.350 0.052 0.000 0.310 112 T C -0.900 173.846 174.700 0.076 0.000 1.040 112 T CA -0.345 61.770 62.100 0.025 0.000 0.977 112 T CB 1.043 69.912 68.868 0.002 0.000 0.976 112 T HN 0.248 nan 8.240 nan 0.000 0.459 113 V N 6.269 126.236 119.914 0.088 0.000 2.531 113 V HA 0.421 4.573 4.120 0.052 0.000 0.301 113 V C -2.359 173.824 176.094 0.148 0.000 1.034 113 V CA -2.423 59.960 62.300 0.139 0.000 0.865 113 V CB 2.065 33.971 31.823 0.138 0.000 0.995 113 V HN 0.581 nan 8.190 nan 0.000 0.424 114 P HA 0.007 nan 4.420 nan 0.000 0.267 114 P C -0.043 177.394 177.300 0.229 0.000 1.200 114 P CA 0.037 63.286 63.100 0.249 0.000 0.772 114 P CB 0.192 32.096 31.700 0.340 0.000 0.855 115 H N 3.177 122.346 119.070 0.164 0.000 3.173 115 H HA -0.160 4.426 4.556 0.050 0.000 0.311 115 H C 0.834 176.229 175.328 0.112 0.000 0.972 115 H CA 0.599 56.741 56.048 0.157 0.000 1.384 115 H CB 0.413 30.248 29.762 0.122 0.000 1.349 115 H HN 0.514 nan 8.280 nan 0.000 0.582 116 Y N 3.280 123.374 120.300 -0.343 0.000 2.403 116 Y HA -0.080 4.498 4.550 0.047 0.000 0.291 116 Y C 1.085 176.947 175.900 -0.064 0.000 1.143 116 Y CA 1.303 59.304 58.100 -0.166 0.000 1.257 116 Y CB 0.014 38.357 38.460 -0.194 0.000 0.984 116 Y HN 0.509 nan 8.280 nan 0.000 0.550 117 D N -0.211 119.631 120.400 -0.930 0.000 2.469 117 D HA 0.042 4.714 4.640 0.052 0.000 0.213 117 D C 1.901 178.076 176.300 -0.208 0.000 1.135 117 D CA 0.466 54.080 54.000 -0.644 0.000 0.834 117 D CB -0.188 40.048 40.800 -0.940 0.000 1.009 117 D HN 0.501 nan 8.370 nan 0.000 0.507 118 M N -0.888 118.725 119.600 0.021 0.000 2.279 118 M HA -0.040 4.471 4.480 0.052 0.000 0.264 118 M C 1.282 177.488 176.300 -0.157 0.000 1.062 118 M CA 1.252 56.494 55.300 -0.097 0.000 1.099 118 M CB -0.323 32.283 32.600 0.010 0.000 1.394 118 M HN -0.209 nan 8.290 nan 0.000 0.426 119 K N 0.681 121.004 120.400 -0.128 0.000 2.504 119 K HA 0.041 4.392 4.320 0.052 0.000 0.195 119 K C 0.834 177.415 176.600 -0.032 0.000 1.036 119 K CA 0.518 56.733 56.287 -0.120 0.000 0.984 119 K CB -0.170 32.205 32.500 -0.209 0.000 0.788 119 K HN 0.466 nan 8.250 nan 0.000 0.488 120 N N 0.845 119.479 118.700 -0.109 0.000 2.236 120 N HA 0.039 4.811 4.740 0.052 0.000 0.196 120 N C -0.561 174.761 175.510 -0.313 0.000 1.114 120 N CA 0.264 53.289 53.050 -0.042 0.000 0.859 120 N CB 0.644 39.084 38.487 -0.077 0.000 0.982 120 N HN 0.066 nan 8.380 nan 0.000 0.493 121 R N -0.512 119.612 120.500 -0.627 0.000 2.435 121 R HA 0.340 4.712 4.340 0.052 0.000 0.308 121 R C 1.132 176.727 176.300 -1.175 0.000 0.975 121 R CA -0.425 55.036 56.100 -1.065 0.000 0.867 121 R CB 1.279 30.724 30.300 -1.426 0.000 1.171 121 R HN -0.093 nan 8.270 nan 0.000 0.470 122 G N 2.582 110.624 108.800 -1.263 0.000 2.450 122 G HA2 -0.276 3.715 3.960 0.052 0.000 0.220 122 G HA3 -0.276 3.715 3.960 0.052 0.000 0.220 122 G C 1.034 175.748 174.900 -0.310 0.000 1.130 122 G CA 0.652 45.284 45.100 -0.781 0.000 0.760 122 G HN 0.665 nan 8.290 nan 0.000 0.557 123 F N -0.736 119.090 119.950 -0.205 0.000 2.604 123 F HA 0.371 4.931 4.527 0.055 0.000 0.298 123 F C 2.235 177.984 175.800 -0.085 0.000 1.131 123 F CA 0.282 58.219 58.000 -0.104 0.000 1.457 123 F CB -0.240 38.707 39.000 -0.088 0.000 1.095 123 F HN 0.078 nan 8.300 nan 0.000 0.574 124 M N -0.173 119.266 119.600 -0.269 0.000 2.556 124 M HA 0.136 4.647 4.480 0.052 0.000 0.264 124 M C 2.072 178.306 176.300 -0.110 0.000 1.163 124 M CA 0.785 56.007 55.300 -0.131 0.000 1.186 124 M CB -0.162 32.293 32.600 -0.241 0.000 1.321 124 M HN 0.195 nan 8.290 nan 0.000 0.485 125 L N -1.445 119.644 121.223 -0.224 0.000 2.072 125 L HA -0.129 4.242 4.340 0.052 0.000 0.205 125 L C 2.136 178.918 176.870 -0.146 0.000 1.079 125 L CA 1.462 56.186 54.840 -0.192 0.000 0.752 125 L CB -0.473 41.410 42.059 -0.293 0.000 0.906 125 L HN 0.414 nan 8.230 nan 0.000 0.436 126 W N 0.703 121.924 121.300 -0.133 0.000 2.379 126 W HA -0.086 4.610 4.660 0.060 0.000 0.307 126 W C -0.312 176.170 176.519 -0.062 0.000 1.200 126 W CA 0.683 57.968 57.345 -0.101 0.000 1.297 126 W CB -1.514 27.792 29.460 -0.258 0.000 1.140 126 W HN 0.094 nan 8.180 nan 0.000 0.507 127 P HA -0.194 nan 4.420 nan 0.000 0.217 127 P C 1.680 179.106 177.300 0.210 0.000 1.150 127 P CA 1.234 64.489 63.100 0.258 0.000 0.832 127 P CB -0.229 31.666 31.700 0.326 0.000 0.787 128 L N -1.203 120.088 121.223 0.113 0.000 2.046 128 L HA -0.110 4.262 4.340 0.052 0.000 0.208 128 L C 2.212 179.090 176.870 0.013 0.000 1.077 128 L CA 1.761 56.607 54.840 0.010 0.000 0.747 128 L CB -1.574 40.434 42.059 -0.086 0.000 0.896 128 L HN -0.134 nan 8.230 nan 0.000 0.432 129 F N 0.462 120.367 119.950 -0.075 0.000 2.269 129 F HA -0.183 4.374 4.527 0.049 0.000 0.301 129 F C 2.448 178.277 175.800 0.048 0.000 1.082 129 F CA 1.772 59.733 58.000 -0.066 0.000 1.360 129 F CB -0.229 38.670 39.000 -0.168 0.000 1.041 129 F HN 0.383 nan 8.300 nan 0.000 0.512 130 E N 0.791 121.059 120.200 0.113 0.000 2.077 130 E HA -0.231 4.150 4.350 0.052 0.000 0.193 130 E C 2.138 178.725 176.600 -0.023 0.000 0.989 130 E CA 1.989 58.436 56.400 0.078 0.000 0.800 130 E CB -0.380 29.482 29.700 0.270 0.000 0.746 130 E HN 0.667 nan 8.360 nan 0.000 0.452 131 I N -3.205 117.375 120.570 0.017 0.000 3.603 131 I HA 0.325 4.526 4.170 0.052 0.000 0.297 131 I C 0.802 176.904 176.117 -0.026 0.000 1.269 131 I CA 0.346 61.663 61.300 0.027 0.000 1.361 131 I CB 0.756 38.824 38.000 0.114 0.000 1.063 131 I HN 0.032 nan 8.210 nan 0.000 0.448 132 A N 2.141 124.884 122.820 -0.128 0.000 3.453 132 A HA 0.485 4.836 4.320 0.052 0.000 0.262 132 A C -1.967 175.484 177.584 -0.222 0.000 1.026 132 A CA -0.659 51.279 52.037 -0.164 0.000 0.938 132 A CB -0.245 18.581 19.000 -0.291 0.000 1.246 132 A HN 0.097 nan 8.150 nan 0.000 0.546 133 P HA -0.137 nan 4.420 nan 0.000 0.221 133 P C 0.526 177.777 177.300 -0.082 0.000 1.145 133 P CA 1.267 64.073 63.100 -0.489 0.000 0.795 133 P CB 0.377 31.684 31.700 -0.654 0.000 0.775 134 E N -0.661 119.495 120.200 -0.073 0.000 2.476 134 E HA 0.113 4.495 4.350 0.052 0.000 0.196 134 E C 0.781 177.362 176.600 -0.031 0.000 1.029 134 E CA -0.660 55.730 56.400 -0.016 0.000 0.896 134 E CB -0.173 29.516 29.700 -0.019 0.000 1.012 134 E HN 0.296 nan 8.360 nan 0.000 0.475 135 L N 1.795 122.968 121.223 -0.084 0.000 2.578 135 L HA -0.055 4.316 4.340 0.052 0.000 0.279 135 L C -0.457 176.341 176.870 -0.119 0.000 1.227 135 L CA 0.251 54.991 54.840 -0.167 0.000 0.900 135 L CB 0.476 42.331 42.059 -0.341 0.000 1.144 135 L HN -0.249 nan 8.230 nan 0.000 0.496 136 V N 5.488 125.332 119.914 -0.117 0.000 2.604 136 V HA 0.384 4.535 4.120 0.052 0.000 0.305 136 V C -0.161 175.892 176.094 -0.068 0.000 1.043 136 V CA -0.617 61.672 62.300 -0.018 0.000 0.888 136 V CB 1.639 33.480 31.823 0.030 0.000 0.995 136 V HN 0.478 nan 8.190 nan 0.000 0.429 137 F N 4.313 124.261 119.950 -0.003 0.000 2.380 137 F HA 0.340 4.881 4.527 0.023 0.000 0.325 137 F C -1.048 174.763 175.800 0.019 0.000 1.136 137 F CA -1.592 56.413 58.000 0.009 0.000 1.171 137 F CB 0.355 39.357 39.000 0.003 0.000 1.230 137 F HN 0.348 nan 8.300 nan 0.000 0.554 138 P HA -0.227 nan 4.420 nan 0.000 0.216 138 P C 1.052 178.422 177.300 0.117 0.000 1.154 138 P CA 1.866 65.048 63.100 0.136 0.000 0.865 138 P CB -0.017 31.763 31.700 0.135 0.000 0.789 139 D N -1.801 118.678 120.400 0.130 0.000 2.348 139 D HA -0.032 4.640 4.640 0.052 0.000 0.216 139 D C 1.482 177.822 176.300 0.067 0.000 0.970 139 D CA 1.361 55.405 54.000 0.074 0.000 0.889 139 D CB -0.827 39.998 40.800 0.041 0.000 0.912 139 D HN 0.299 nan 8.370 nan 0.000 0.524 140 G N -0.059 108.802 108.800 0.102 0.000 2.201 140 G HA2 -0.241 3.751 3.960 0.052 0.000 0.212 140 G HA3 -0.241 3.751 3.960 0.052 0.000 0.212 140 G C -0.083 174.869 174.900 0.087 0.000 0.994 140 G CA -0.056 45.092 45.100 0.079 0.000 0.644 140 G HN 0.434 nan 8.290 nan 0.000 0.508 141 E N 0.603 120.864 120.200 0.101 0.000 2.413 141 E HA 0.441 4.822 4.350 0.052 0.000 0.263 141 E C 0.578 177.303 176.600 0.208 0.000 1.015 141 E CA 0.397 56.842 56.400 0.074 0.000 0.916 141 E CB 0.384 30.037 29.700 -0.079 0.000 0.947 141 E HN 0.457 nan 8.360 nan 0.000 0.440 142 M N 3.143 122.826 119.600 0.138 0.000 2.336 142 M HA 0.120 4.631 4.480 0.052 0.000 0.342 142 M C 0.783 177.196 176.300 0.188 0.000 1.128 142 M CA -0.561 54.836 55.300 0.162 0.000 1.016 142 M CB 1.428 34.078 32.600 0.084 0.000 1.665 142 M HN 0.489 nan 8.290 nan 0.000 0.445 143 L N 3.316 124.685 121.223 0.243 0.000 2.043 143 L HA -0.175 4.197 4.340 0.052 0.000 0.212 143 L C 2.461 179.346 176.870 0.025 0.000 1.075 143 L CA 2.131 57.104 54.840 0.222 0.000 0.752 143 L CB -0.599 41.534 42.059 0.123 0.000 0.891 143 L HN 0.835 nan 8.230 nan 0.000 0.432 144 R N -1.143 119.392 120.500 0.058 0.000 2.081 144 R HA -0.233 4.138 4.340 0.052 0.000 0.235 144 R C 2.331 178.613 176.300 -0.030 0.000 1.131 144 R CA 1.712 57.787 56.100 -0.042 0.000 0.960 144 R CB -0.295 30.099 30.300 0.158 0.000 0.856 144 R HN 0.428 nan 8.270 nan 0.000 0.436 145 Q N 0.870 120.679 119.800 0.014 0.000 2.084 145 Q HA -0.081 4.290 4.340 0.052 0.000 0.202 145 Q C 1.993 177.969 176.000 -0.039 0.000 0.978 145 Q CA 1.868 57.673 55.803 0.002 0.000 0.844 145 Q CB -0.194 28.535 28.738 -0.016 0.000 0.898 145 Q HN 0.488 nan 8.270 nan 0.000 0.426 146 I N -0.371 120.156 120.570 -0.072 0.000 2.226 146 I HA -0.283 3.919 4.170 0.052 0.000 0.245 146 I C 1.944 177.943 176.117 -0.196 0.000 1.100 146 I CA 0.912 62.138 61.300 -0.124 0.000 1.374 146 I CB -0.248 37.687 38.000 -0.108 0.000 1.057 146 I HN 0.189 nan 8.210 nan 0.000 0.413 147 L N -0.542 120.517 121.223 -0.274 0.000 2.141 147 L HA -0.202 4.169 4.340 0.052 0.000 0.209 147 L C 2.665 179.309 176.870 -0.377 0.000 1.094 147 L CA 0.957 55.538 54.840 -0.431 0.000 0.763 147 L CB -0.752 40.769 42.059 -0.896 0.000 0.908 147 L HN 0.349 nan 8.230 nan 0.000 0.437 148 H N -0.400 118.503 119.070 -0.278 0.000 2.326 148 H HA -0.112 4.475 4.556 0.051 0.000 0.301 148 H C 2.262 177.485 175.328 -0.175 0.000 1.081 148 H CA 2.004 57.940 56.048 -0.186 0.000 1.334 148 H CB 0.129 29.807 29.762 -0.141 0.000 1.385 148 H HN 0.234 nan 8.280 nan 0.000 0.504 149 T N 1.208 115.732 114.554 -0.049 0.000 2.737 149 T HA -0.075 4.307 4.350 0.052 0.000 0.265 149 T C 2.110 176.682 174.700 -0.215 0.000 1.038 149 T CA 0.811 62.845 62.100 -0.109 0.000 1.144 149 T CB 0.209 69.008 68.868 -0.114 0.000 0.866 149 T HN 0.219 nan 8.240 nan 0.000 0.434 150 R N 0.846 121.123 120.500 -0.372 0.000 2.200 150 R HA 0.338 4.709 4.340 0.052 0.000 0.208 150 R C 1.428 177.387 176.300 -0.569 0.000 1.033 150 R CA 0.637 56.355 56.100 -0.638 0.000 1.000 150 R CB -0.805 28.701 30.300 -1.324 0.000 0.906 150 R HN 0.414 nan 8.270 nan 0.000 0.462 151 A N 1.360 123.955 122.820 -0.375 0.000 2.687 151 A HA -0.214 4.138 4.320 0.052 0.000 0.299 151 A C -0.309 177.234 177.584 -0.068 0.000 1.497 151 A CA 0.303 52.227 52.037 -0.188 0.000 0.751 151 A CB -2.511 16.419 19.000 -0.116 0.000 1.048 151 A HN 0.190 nan 8.150 nan 0.000 0.464 152 F N 1.403 121.387 119.950 0.056 0.000 2.578 152 F HA 0.225 4.781 4.527 0.049 0.000 0.376 152 F C 1.097 177.118 175.800 0.369 0.000 1.085 152 F CA 0.025 58.145 58.000 0.201 0.000 1.260 152 F CB 0.332 39.443 39.000 0.184 0.000 1.095 152 F HN 0.393 nan 8.300 nan 0.000 0.573 153 D N 3.770 124.389 120.400 0.365 0.000 2.506 153 D HA -0.044 4.627 4.640 0.052 0.000 0.234 153 D C 0.372 176.591 176.300 -0.135 0.000 1.143 153 D CA 0.297 54.368 54.000 0.118 0.000 0.871 153 D CB 0.526 41.364 40.800 0.062 0.000 1.190 153 D HN 0.373 nan 8.370 nan 0.000 0.459 154 K N 1.386 121.513 120.400 -0.455 0.000 2.414 154 K HA 0.168 4.520 4.320 0.052 0.000 0.272 154 K C 0.329 176.556 176.600 -0.621 0.000 0.993 154 K CA -0.263 55.374 56.287 -1.083 0.000 0.964 154 K CB 0.625 32.626 32.500 -0.831 0.000 0.925 154 K HN 0.268 nan 8.250 nan 0.000 0.487 155 L N 2.055 122.877 121.223 -0.668 0.000 2.439 155 L HA 0.187 4.558 4.340 0.052 0.000 0.259 155 L C 0.392 177.275 176.870 0.021 0.000 1.129 155 L CA -0.816 53.883 54.840 -0.234 0.000 0.803 155 L CB 0.433 42.319 42.059 -0.288 0.000 1.161 155 L HN 0.551 nan 8.230 nan 0.000 0.462 156 N N 1.146 119.939 118.700 0.155 0.000 2.419 156 N HA 0.264 5.035 4.740 0.052 0.000 0.277 156 N C -0.732 174.951 175.510 0.289 0.000 1.006 156 N CA -0.630 52.518 53.050 0.163 0.000 0.923 156 N CB 1.630 40.159 38.487 0.069 0.000 1.140 156 N HN 0.444 nan 8.380 nan 0.000 0.488 157 K N 0.717 121.224 120.400 0.179 0.000 2.380 157 K HA 0.011 4.362 4.320 0.052 0.000 0.267 157 K C 0.559 177.229 176.600 0.116 0.000 0.990 157 K CA -0.169 56.123 56.287 0.009 0.000 0.946 157 K CB 1.211 33.672 32.500 -0.065 0.000 0.937 157 K HN 0.462 nan 8.250 nan 0.000 0.491 158 W N 0.000 121.284 121.300 -0.027 0.000 2.388 158 W HA 0.000 4.691 4.660 0.052 0.000 0.303 158 W CA 0.000 57.371 57.345 0.044 0.000 1.226 158 W CB 0.000 29.538 29.460 0.131 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535