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 1w7u_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.043 0.000 1.055 2 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 2 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 3 K N 0.608 120.983 120.400 -0.041 0.000 2.063 3 K HA -0.011 4.309 4.320 0.000 0.000 0.208 3 K C 2.144 178.730 176.600 -0.024 0.000 1.048 3 K CA 1.714 57.980 56.287 -0.035 0.000 0.928 3 K CB -0.811 31.665 32.500 -0.041 0.000 0.713 3 K HN 0.742 nan 8.250 nan 0.000 0.442 4 G N 1.119 109.912 108.800 -0.012 0.000 2.448 4 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 4 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 4 G C 1.270 176.262 174.900 0.154 0.000 1.127 4 G CA 0.532 45.662 45.100 0.050 0.000 0.766 4 G HN 0.371 nan 8.290 nan 0.000 0.552 5 E N 1.151 121.395 120.200 0.073 0.000 2.097 5 E HA -0.251 4.099 4.350 0.000 0.000 0.196 5 E C 2.370 179.064 176.600 0.156 0.000 1.000 5 E CA 1.671 58.127 56.400 0.093 0.000 0.804 5 E CB -0.068 29.628 29.700 -0.005 0.000 0.740 5 E HN 0.687 nan 8.360 nan 0.000 0.454 6 E N 0.410 120.650 120.200 0.066 0.000 2.265 6 E HA -0.165 4.185 4.350 0.000 0.000 0.196 6 E C 1.968 178.565 176.600 -0.005 0.000 0.996 6 E CA 0.904 57.320 56.400 0.027 0.000 0.832 6 E CB -0.473 29.217 29.700 -0.017 0.000 0.756 6 E HN 0.360 nan 8.360 nan 0.000 0.491 7 L N -0.616 120.582 121.223 -0.042 0.000 2.465 7 L HA 0.053 4.393 4.340 0.000 0.000 0.224 7 L C 0.903 177.571 176.870 -0.336 0.000 1.145 7 L CA 0.557 55.222 54.840 -0.292 0.000 0.834 7 L CB -0.160 41.525 42.059 -0.624 0.000 0.944 7 L HN 0.114 nan 8.230 nan 0.000 0.451 8 F N -1.547 118.425 119.950 0.037 0.000 2.683 8 F HA 0.055 4.583 4.527 0.000 0.000 0.306 8 F C 2.200 178.053 175.800 0.087 0.000 1.102 8 F CA 0.102 58.159 58.000 0.094 0.000 1.244 8 F CB -0.129 38.894 39.000 0.039 0.000 1.029 8 F HN -0.009 nan 8.300 nan 0.000 0.545 9 T N -2.547 112.106 114.554 0.165 0.000 3.007 9 T HA 0.174 4.524 4.350 0.000 0.000 0.270 9 T C 1.219 175.986 174.700 0.110 0.000 1.107 9 T CA 0.866 63.033 62.100 0.112 0.000 1.118 9 T CB -0.243 68.662 68.868 0.062 0.000 0.889 9 T HN 0.204 nan 8.240 nan 0.000 0.506 10 G N 0.378 109.250 108.800 0.121 0.000 3.175 10 G HA2 0.567 4.528 3.960 0.000 0.000 0.255 10 G HA3 0.567 4.528 3.960 0.000 0.000 0.255 10 G C -1.073 173.924 174.900 0.163 0.000 1.352 10 G CA -0.802 44.372 45.100 0.122 0.000 1.037 10 G HN 0.217 nan 8.290 nan 0.000 0.556 11 V N 0.122 120.113 119.914 0.129 0.000 2.555 11 V HA 0.367 4.487 4.120 0.000 0.000 0.286 11 V C -0.097 176.062 176.094 0.109 0.000 1.044 11 V CA -0.258 62.112 62.300 0.116 0.000 1.026 11 V CB 1.057 32.917 31.823 0.062 0.000 0.981 11 V HN 0.365 nan 8.190 nan 0.000 0.480 12 V N 7.608 127.606 119.914 0.141 0.000 2.444 12 V HA 0.382 4.502 4.120 0.000 0.000 0.294 12 V C -2.289 173.839 176.094 0.056 0.000 1.022 12 V CA -1.912 60.483 62.300 0.159 0.000 0.850 12 V CB 1.973 33.998 31.823 0.337 0.000 0.992 12 V HN 0.740 nan 8.190 nan 0.000 0.426 13 P HA 0.379 nan 4.420 nan 0.000 0.271 13 P C -0.760 176.510 177.300 -0.050 0.000 1.218 13 P CA 0.084 63.162 63.100 -0.036 0.000 0.780 13 P CB 0.822 32.508 31.700 -0.023 0.000 0.901 14 I N 1.935 122.448 120.570 -0.096 0.000 2.608 14 I HA 0.429 4.599 4.170 0.000 0.000 0.295 14 I C -0.238 175.825 176.117 -0.090 0.000 1.049 14 I CA -0.877 60.371 61.300 -0.086 0.000 1.063 14 I CB 1.873 39.794 38.000 -0.131 0.000 1.248 14 I HN 0.057 nan 8.210 nan 0.000 0.424 15 L N 5.692 126.881 121.223 -0.057 0.000 2.381 15 L HA 0.704 5.044 4.340 0.000 0.000 0.268 15 L C -1.109 175.761 176.870 -0.000 0.000 0.997 15 L CA -0.934 53.878 54.840 -0.047 0.000 0.818 15 L CB 2.433 44.472 42.059 -0.033 0.000 1.310 15 L HN 0.246 nan 8.230 nan 0.000 0.416 16 V N 1.857 121.782 119.914 0.019 0.000 2.656 16 V HA 0.549 4.669 4.120 0.000 0.000 0.307 16 V C -0.766 175.398 176.094 0.117 0.000 1.051 16 V CA -0.710 61.660 62.300 0.117 0.000 0.893 16 V CB 2.196 34.170 31.823 0.253 0.000 0.999 16 V HN 0.624 nan 8.190 nan 0.000 0.426 17 E N 4.453 124.733 120.200 0.134 0.000 2.263 17 E HA 0.517 4.867 4.350 0.000 0.000 0.268 17 E C -1.649 175.040 176.600 0.148 0.000 0.884 17 E CA -0.605 55.867 56.400 0.122 0.000 0.766 17 E CB 3.059 32.802 29.700 0.072 0.000 1.196 17 E HN 0.441 nan 8.360 nan 0.000 0.416 18 L N 2.648 123.972 121.223 0.167 0.000 2.410 18 L HA 0.539 4.879 4.340 0.000 0.000 0.270 18 L C -1.373 175.508 176.870 0.018 0.000 0.983 18 L CA -0.372 54.553 54.840 0.140 0.000 0.822 18 L CB 1.837 44.082 42.059 0.310 0.000 1.285 18 L HN 0.390 nan 8.230 nan 0.000 0.409 19 D N 3.811 124.163 120.400 -0.079 0.000 2.344 19 D HA 0.674 5.314 4.640 0.000 0.000 0.239 19 D C -0.065 176.017 176.300 -0.363 0.000 1.064 19 D CA 0.038 53.920 54.000 -0.196 0.000 0.829 19 D CB 2.446 43.175 40.800 -0.118 0.000 1.129 19 D HN 0.811 nan 8.370 nan 0.000 0.506 20 G N 0.700 109.050 108.800 -0.750 0.000 2.533 20 G HA2 0.496 4.456 3.960 0.000 0.000 0.304 20 G HA3 0.496 4.456 3.960 0.000 0.000 0.304 20 G C -1.384 173.030 174.900 -0.811 0.000 1.263 20 G CA -0.459 44.014 45.100 -1.044 0.000 0.964 20 G HN 0.297 nan 8.290 nan 0.000 0.479 21 D N 0.268 120.432 120.400 -0.393 0.000 2.613 21 D HA 0.357 4.998 4.640 0.000 0.000 0.230 21 D C -1.340 174.986 176.300 0.044 0.000 1.365 21 D CA -0.252 53.688 54.000 -0.099 0.000 0.976 21 D CB 1.835 42.593 40.800 -0.070 0.000 1.415 21 D HN 0.197 nan 8.370 nan 0.000 0.589 22 V N 5.241 125.259 119.914 0.173 0.000 2.407 22 V HA 0.416 4.536 4.120 0.000 0.000 0.291 22 V C 0.971 177.163 176.094 0.164 0.000 1.018 22 V CA -0.773 61.606 62.300 0.131 0.000 0.842 22 V CB 1.185 32.994 31.823 -0.023 0.000 0.996 22 V HN 0.803 nan 8.190 nan 0.000 0.426 23 N N 3.944 122.770 118.700 0.210 0.000 2.708 23 N HA -0.265 4.475 4.740 0.000 0.000 0.249 23 N C 1.189 176.872 175.510 0.289 0.000 1.097 23 N CA 0.731 53.922 53.050 0.234 0.000 0.710 23 N CB -0.554 38.054 38.487 0.202 0.000 1.032 23 N HN 1.365 nan 8.380 nan 0.000 0.551 24 G N -0.792 108.133 108.800 0.208 0.000 2.225 24 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 24 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 24 G C -0.151 174.815 174.900 0.109 0.000 0.988 24 G CA 0.536 45.711 45.100 0.124 0.000 0.625 24 G HN 0.646 nan 8.290 nan 0.000 0.527 25 H N 1.769 120.876 119.070 0.062 0.000 2.944 25 H HA 0.510 5.066 4.556 0.000 0.000 0.278 25 H C 0.679 176.101 175.328 0.157 0.000 1.083 25 H CA 0.317 56.417 56.048 0.088 0.000 1.479 25 H CB 0.564 30.366 29.762 0.066 0.000 1.486 25 H HN 0.308 nan 8.280 nan 0.000 0.493 26 K N 3.942 124.450 120.400 0.179 0.000 2.172 26 K HA 0.406 4.726 4.320 0.000 0.000 0.276 26 K C -0.702 176.022 176.600 0.207 0.000 1.013 26 K CA -0.529 55.812 56.287 0.091 0.000 0.913 26 K CB 0.999 33.504 32.500 0.008 0.000 1.055 26 K HN 0.498 nan 8.250 nan 0.000 0.461 27 F N -2.137 117.805 119.950 -0.013 0.000 2.668 27 F HA 0.574 5.101 4.527 0.001 0.000 0.309 27 F C -0.982 174.819 175.800 0.000 0.000 1.117 27 F CA -1.003 56.989 58.000 -0.013 0.000 0.951 27 F CB 1.442 40.414 39.000 -0.047 0.000 1.323 27 F HN 0.205 nan 8.300 nan 0.000 0.451 28 S N 0.917 116.713 115.700 0.160 0.000 2.548 28 S HA 0.853 5.323 4.470 0.000 0.000 0.286 28 S C -1.385 173.358 174.600 0.239 0.000 1.098 28 S CA -0.755 57.507 58.200 0.104 0.000 0.930 28 S CB 2.151 65.387 63.200 0.061 0.000 1.070 28 S HN 0.633 nan 8.310 nan 0.000 0.480 29 V N 1.955 122.021 119.914 0.252 0.000 2.709 29 V HA 0.619 4.739 4.120 0.000 0.000 0.308 29 V C -0.498 175.726 176.094 0.216 0.000 1.062 29 V CA -0.612 61.871 62.300 0.306 0.000 0.901 29 V CB 2.224 34.316 31.823 0.450 0.000 1.003 29 V HN 0.862 nan 8.190 nan 0.000 0.425 30 S N 1.933 117.739 115.700 0.177 0.000 2.503 30 S HA 0.885 5.355 4.470 0.000 0.000 0.301 30 S C 0.135 174.766 174.600 0.053 0.000 1.087 30 S CA -0.448 57.812 58.200 0.100 0.000 1.042 30 S CB 1.891 65.126 63.200 0.058 0.000 1.043 30 S HN 1.159 nan 8.310 nan 0.000 0.489 31 G N 1.229 110.008 108.800 -0.035 0.000 2.612 31 G HA2 0.753 4.713 3.960 0.000 0.000 0.298 31 G HA3 0.753 4.713 3.960 0.000 0.000 0.298 31 G C -1.634 173.089 174.900 -0.295 0.000 1.336 31 G CA -0.831 44.071 45.100 -0.330 0.000 0.953 31 G HN 0.695 nan 8.290 nan 0.000 0.482 32 E N -0.343 119.616 120.200 -0.403 0.000 2.392 32 E HA 0.764 5.114 4.350 0.000 0.000 0.279 32 E C -0.163 176.253 176.600 -0.306 0.000 0.964 32 E CA -0.736 55.499 56.400 -0.275 0.000 0.777 32 E CB 1.963 31.556 29.700 -0.178 0.000 1.249 32 E HN 1.440 nan 8.360 nan 0.000 0.449 33 G N 1.100 109.759 108.800 -0.235 0.000 2.512 33 G HA2 0.349 4.309 3.960 0.000 0.000 0.181 33 G HA3 0.349 4.309 3.960 0.000 0.000 0.181 33 G C -1.623 173.157 174.900 -0.199 0.000 1.173 33 G CA -0.062 44.904 45.100 -0.223 0.000 0.988 33 G HN 0.899 nan 8.290 nan 0.000 0.485 34 E N -1.324 118.736 120.200 -0.234 0.000 2.423 34 E HA 0.615 4.965 4.350 0.000 0.000 0.280 34 E C -0.619 175.747 176.600 -0.390 0.000 1.030 34 E CA -0.758 55.493 56.400 -0.248 0.000 0.812 34 E CB 1.678 31.289 29.700 -0.147 0.000 1.313 34 E HN 1.440 nan 8.360 nan 0.000 0.456 35 G N 0.299 108.790 108.800 -0.514 0.000 2.620 35 G HA2 0.486 4.447 3.960 0.000 0.000 0.301 35 G HA3 0.486 4.447 3.960 0.000 0.000 0.301 35 G C -1.677 173.150 174.900 -0.122 0.000 1.347 35 G CA -0.477 44.181 45.100 -0.738 0.000 0.971 35 G HN 0.408 nan 8.290 nan 0.000 0.488 36 D N 1.100 121.554 120.400 0.091 0.000 2.363 36 D HA 0.449 5.090 4.640 0.000 0.000 0.258 36 D C 1.117 177.624 176.300 0.344 0.000 1.259 36 D CA -0.102 54.063 54.000 0.275 0.000 0.921 36 D CB 1.285 42.242 40.800 0.262 0.000 1.201 36 D HN 0.392 nan 8.370 nan 0.000 0.524 37 A N 1.909 124.992 122.820 0.437 0.000 2.121 37 A HA -0.091 4.229 4.320 0.000 0.000 0.218 37 A C 1.974 179.639 177.584 0.135 0.000 1.154 37 A CA 1.287 53.516 52.037 0.320 0.000 0.679 37 A CB -0.222 18.942 19.000 0.273 0.000 0.795 37 A HN 0.493 nan 8.150 nan 0.000 0.458 38 T N -1.160 113.412 114.554 0.031 0.000 2.803 38 T HA -0.158 4.192 4.350 0.000 0.000 0.269 38 T C 1.048 175.459 174.700 -0.481 0.000 1.052 38 T CA 1.776 63.712 62.100 -0.274 0.000 1.136 38 T CB -0.395 68.210 68.868 -0.437 0.000 0.864 38 T HN 0.715 nan 8.240 nan 0.000 0.467 39 Y N -0.259 120.133 120.300 0.153 0.000 2.467 39 Y HA 0.431 4.981 4.550 0.000 0.000 0.250 39 Y C 1.713 177.754 175.900 0.235 0.000 1.155 39 Y CA -0.458 57.751 58.100 0.181 0.000 1.249 39 Y CB 0.195 38.773 38.460 0.196 0.000 1.146 39 Y HN 0.215 nan 8.280 nan 0.000 0.524 40 G N 1.671 110.627 108.800 0.261 0.000 2.283 40 G HA2 -0.354 3.606 3.960 0.000 0.000 0.280 40 G HA3 -0.354 3.606 3.960 0.000 0.000 0.280 40 G C 0.061 175.072 174.900 0.185 0.000 1.029 40 G CA 0.523 45.762 45.100 0.231 0.000 0.840 40 G HN 0.382 nan 8.290 nan 0.000 0.505 41 K N -0.428 120.039 120.400 0.112 0.000 2.221 41 K HA 0.788 5.108 4.320 0.000 0.000 0.258 41 K C -0.165 176.315 176.600 -0.200 0.000 0.944 41 K CA -0.982 55.187 56.287 -0.197 0.000 0.823 41 K CB 0.854 33.227 32.500 -0.211 0.000 1.113 41 K HN 0.147 nan 8.250 nan 0.000 0.431 42 L N 2.881 123.927 121.223 -0.296 0.000 2.408 42 L HA 0.483 4.823 4.340 0.000 0.000 0.268 42 L C -0.740 175.970 176.870 -0.266 0.000 0.986 42 L CA -0.886 53.783 54.840 -0.285 0.000 0.820 42 L CB 2.404 44.341 42.059 -0.204 0.000 1.303 42 L HN 0.789 nan 8.230 nan 0.000 0.411 43 T N 1.186 115.590 114.554 -0.250 0.000 2.841 43 T HA 0.808 5.158 4.350 0.000 0.000 0.285 43 T C -0.734 173.827 174.700 -0.232 0.000 0.991 43 T CA -0.657 61.317 62.100 -0.210 0.000 0.966 43 T CB 1.420 70.177 68.868 -0.184 0.000 0.962 43 T HN 0.346 nan 8.240 nan 0.000 0.438 44 L N 1.857 122.935 121.223 -0.241 0.000 2.445 44 L HA 0.650 4.990 4.340 0.000 0.000 0.262 44 L C -0.563 176.028 176.870 -0.466 0.000 0.974 44 L CA -0.997 53.596 54.840 -0.413 0.000 0.822 44 L CB 2.869 44.629 42.059 -0.499 0.000 1.339 44 L HN 0.634 nan 8.230 nan 0.000 0.409 45 K N 1.899 121.952 120.400 -0.577 0.000 2.292 45 K HA 0.675 4.995 4.320 0.000 0.000 0.257 45 K C -1.773 174.395 176.600 -0.721 0.000 0.940 45 K CA -0.440 55.564 56.287 -0.470 0.000 0.811 45 K CB 1.318 33.674 32.500 -0.239 0.000 1.120 45 K HN 0.299 nan 8.250 nan 0.000 0.428 46 F N 4.346 124.164 119.950 -0.219 0.000 2.495 46 F HA 0.505 5.032 4.527 0.000 0.000 0.327 46 F C 0.027 175.765 175.800 -0.103 0.000 1.103 46 F CA -0.958 56.902 58.000 -0.233 0.000 0.949 46 F CB 1.379 40.141 39.000 -0.397 0.000 1.142 46 F HN 0.156 nan 8.300 nan 0.000 0.457 47 I N 2.216 122.924 120.570 0.230 0.000 2.498 47 I HA 0.165 4.335 4.170 0.000 0.000 0.290 47 I C -0.667 175.697 176.117 0.412 0.000 1.032 47 I CA -0.652 60.820 61.300 0.287 0.000 1.073 47 I CB 1.747 39.830 38.000 0.139 0.000 1.251 47 I HN 0.610 nan 8.210 nan 0.000 0.426 48 C N 6.243 125.850 119.300 0.513 0.000 2.416 48 C HA 0.217 4.677 4.460 0.000 0.000 0.355 48 C C 1.832 176.960 174.990 0.231 0.000 1.211 48 C CA -0.139 59.096 59.018 0.362 0.000 1.699 48 C CB -0.951 26.956 27.740 0.278 0.000 2.310 48 C HN 0.962 nan 8.230 nan 0.000 0.539 49 T N 0.759 115.426 114.554 0.187 0.000 3.113 49 T HA -0.063 4.287 4.350 0.000 0.000 0.256 49 T C 1.187 175.951 174.700 0.105 0.000 1.131 49 T CA 1.238 63.413 62.100 0.126 0.000 1.074 49 T CB -0.396 68.532 68.868 0.100 0.000 0.944 49 T HN 0.831 nan 8.240 nan 0.000 0.516 50 T N -2.035 112.593 114.554 0.122 0.000 3.069 50 T HA 0.616 4.967 4.350 0.000 0.000 0.252 50 T C 1.248 176.000 174.700 0.086 0.000 1.053 50 T CA 0.064 62.223 62.100 0.100 0.000 0.964 50 T CB 0.124 69.064 68.868 0.120 0.000 1.005 50 T HN 0.826 nan 8.240 nan 0.000 0.532 51 G N 1.557 110.412 108.800 0.090 0.000 2.348 51 G HA2 -0.013 3.948 3.960 0.000 0.000 0.199 51 G HA3 -0.013 3.948 3.960 0.000 0.000 0.199 51 G C -1.474 173.471 174.900 0.075 0.000 1.235 51 G CA -1.001 44.143 45.100 0.072 0.000 1.264 51 G HN 0.332 nan 8.290 nan 0.000 0.543 52 K N 0.452 120.875 120.400 0.039 0.000 2.298 52 K HA 0.478 4.799 4.320 0.000 0.000 0.280 52 K C -0.045 176.512 176.600 -0.071 0.000 1.032 52 K CA -0.594 55.697 56.287 0.006 0.000 0.958 52 K CB 1.785 34.271 32.500 -0.023 0.000 0.978 52 K HN 0.486 nan 8.250 nan 0.000 0.472 53 L N 6.171 127.289 121.223 -0.175 0.000 2.410 53 L HA 0.096 4.436 4.340 0.000 0.000 0.273 53 L C -1.424 175.227 176.870 -0.365 0.000 1.144 53 L CA -0.892 53.675 54.840 -0.455 0.000 0.863 53 L CB 0.637 42.173 42.059 -0.873 0.000 1.140 53 L HN 0.469 nan 8.230 nan 0.000 0.463 54 P HA 0.010 nan 4.420 nan 0.000 0.245 54 P C -0.411 176.621 177.300 -0.447 0.000 1.212 54 P CA 0.449 63.373 63.100 -0.293 0.000 0.774 54 P CB 0.066 31.615 31.700 -0.251 0.000 0.999 55 V N -4.913 114.621 119.914 -0.634 0.000 3.040 55 V HA 0.710 4.831 4.120 0.000 0.000 0.312 55 V C -3.206 172.548 176.094 -0.567 0.000 1.115 55 V CA -3.373 58.511 62.300 -0.694 0.000 0.998 55 V CB 1.562 33.021 31.823 -0.608 0.000 1.042 55 V HN -0.340 nan 8.190 nan 0.000 0.433 56 P HA 0.221 nan 4.420 nan 0.000 0.271 56 P C -0.093 177.154 177.300 -0.089 0.000 1.216 56 P CA 0.158 63.154 63.100 -0.174 0.000 0.776 56 P CB 0.429 32.053 31.700 -0.127 0.000 0.881 57 W N 4.066 125.416 121.300 0.083 0.000 2.318 57 W HA -0.158 4.502 4.660 0.001 0.000 0.313 57 W C -0.627 175.953 176.519 0.102 0.000 1.221 57 W CA 1.545 58.969 57.345 0.132 0.000 1.266 57 W CB -2.465 27.165 29.460 0.282 0.000 1.150 57 W HN 0.540 nan 8.180 nan 0.000 0.496 58 P HA -0.208 nan 4.420 nan 0.000 0.219 58 P C 1.598 179.093 177.300 0.326 0.000 1.146 58 P CA 2.810 66.116 63.100 0.343 0.000 0.808 58 P CB -0.584 31.309 31.700 0.322 0.000 0.779 59 T N -3.563 111.042 114.554 0.084 0.000 3.007 59 T HA -0.055 4.296 4.350 0.000 0.000 0.270 59 T C 1.498 176.389 174.700 0.319 0.000 1.107 59 T CA 0.922 63.126 62.100 0.172 0.000 1.118 59 T CB -0.969 67.931 68.868 0.054 0.000 0.889 59 T HN 0.088 nan 8.240 nan 0.000 0.506 60 L N 0.285 121.562 121.223 0.090 0.000 2.616 60 L HA 0.247 4.587 4.340 0.000 0.000 0.229 60 L C 2.488 179.130 176.870 -0.381 0.000 1.110 60 L CA -0.135 54.547 54.840 -0.263 0.000 0.884 60 L CB -0.083 41.592 42.059 -0.640 0.000 1.115 60 L HN 0.113 nan 8.230 nan 0.000 0.481 61 V N 0.677 120.582 119.914 -0.015 0.000 2.252 61 V HA -0.351 3.769 4.120 0.000 0.000 0.249 61 V C 2.783 178.893 176.094 0.026 0.000 1.056 61 V CA 2.811 65.102 62.300 -0.016 0.000 1.022 61 V CB -1.031 30.665 31.823 -0.212 0.000 0.641 61 V HN 0.681 nan 8.190 nan 0.000 0.445 62 T N -3.333 111.317 114.554 0.160 0.000 2.833 62 T HA -0.194 4.156 4.350 0.000 0.000 0.269 62 T C 1.735 176.551 174.700 0.193 0.000 1.054 62 T CA 1.909 64.149 62.100 0.234 0.000 1.135 62 T CB -0.616 68.523 68.868 0.452 0.000 0.869 62 T HN 0.471 nan 8.240 nan 0.000 0.466 63 T N 1.409 116.003 114.554 0.066 0.000 2.770 63 T HA 0.194 4.544 4.350 0.000 0.000 0.263 63 T C 0.521 175.261 174.700 0.068 0.000 1.039 63 T CA 0.465 62.570 62.100 0.008 0.000 1.142 63 T CB -0.400 68.374 68.868 -0.158 0.000 0.868 63 T HN 0.281 nan 8.240 nan 0.000 0.435 69 Q N 0.387 120.143 119.800 -0.073 0.000 2.500 69 Q HA -0.077 4.263 4.340 0.000 0.000 0.213 69 Q C 2.053 177.705 176.000 -0.580 0.000 0.974 69 Q CA 1.705 57.211 55.803 -0.495 0.000 0.918 69 Q CB -0.034 28.053 28.738 -1.085 0.000 0.980 69 Q HN 1.118 nan 8.270 nan 0.000 0.505 70 C N -1.423 117.700 119.300 -0.295 0.000 2.449 70 C HA -0.013 4.447 4.460 0.000 0.000 0.283 70 C C 1.610 176.170 174.990 -0.717 0.000 1.453 70 C CA -0.278 58.477 59.018 -0.438 0.000 1.779 70 C CB -1.375 26.104 27.740 -0.435 0.000 1.779 70 C HN 0.261 nan 8.230 nan 0.000 0.546 71 F N 2.152 122.034 119.950 -0.114 0.000 2.797 71 F HA 0.189 4.716 4.527 0.001 0.000 0.302 71 F C 1.543 177.334 175.800 -0.014 0.000 1.130 71 F CA -0.045 57.943 58.000 -0.021 0.000 1.387 71 F CB -0.573 38.461 39.000 0.056 0.000 1.107 71 F HN 0.033 nan 8.300 nan 0.000 0.577 72 S N 0.941 116.675 115.700 0.057 0.000 2.568 72 S HA 0.051 4.522 4.470 0.000 0.000 0.282 72 S C 0.542 175.217 174.600 0.124 0.000 1.338 72 S CA -0.573 57.673 58.200 0.077 0.000 1.045 72 S CB 0.514 63.748 63.200 0.056 0.000 0.873 72 S HN 0.279 nan 8.310 nan 0.000 0.516 73 R N 1.952 122.495 120.500 0.071 0.000 2.248 73 R HA 0.153 4.494 4.340 0.000 0.000 0.328 73 R C -1.562 174.728 176.300 -0.018 0.000 1.067 73 R CA -0.126 56.009 56.100 0.058 0.000 0.924 73 R CB 0.096 30.423 30.300 0.045 0.000 1.013 73 R HN 0.575 nan 8.270 nan 0.000 0.454 74 Y N 6.510 126.779 120.300 -0.051 0.000 2.353 74 Y HA 0.304 4.854 4.550 0.000 0.000 0.340 74 Y C -1.747 174.090 175.900 -0.106 0.000 0.972 74 Y CA -2.377 55.667 58.100 -0.092 0.000 1.157 74 Y CB 1.355 39.760 38.460 -0.091 0.000 1.157 74 Y HN 0.613 nan 8.280 nan 0.000 0.495 75 P HA -0.029 nan 4.420 nan 0.000 0.269 75 P C 0.299 177.576 177.300 -0.038 0.000 1.217 75 P CA 0.116 63.191 63.100 -0.042 0.000 0.783 75 P CB 0.959 32.627 31.700 -0.054 0.000 0.898 76 D N 0.201 120.629 120.400 0.048 0.000 2.149 76 D HA -0.194 4.446 4.640 0.000 0.000 0.198 76 D C 1.591 177.919 176.300 0.047 0.000 0.990 76 D CA 1.445 55.473 54.000 0.047 0.000 0.839 76 D CB -0.541 40.297 40.800 0.063 0.000 0.948 76 D HN 0.618 nan 8.370 nan 0.000 0.460 77 H N -0.760 118.310 119.070 0.000 0.000 2.559 77 H HA 0.088 4.645 4.556 0.001 0.000 0.273 77 H C 1.187 176.518 175.328 0.004 0.000 1.000 77 H CA 0.476 56.520 56.048 -0.007 0.000 1.195 77 H CB -0.287 29.460 29.762 -0.025 0.000 1.368 77 H HN 0.198 nan 8.280 nan 0.000 0.592 78 M N 0.323 119.722 119.600 -0.334 0.000 2.412 78 M HA 0.164 4.645 4.480 0.000 0.000 0.315 78 M C 1.329 177.663 176.300 0.057 0.000 1.092 78 M CA -0.105 55.098 55.300 -0.161 0.000 0.974 78 M CB 0.724 33.126 32.600 -0.331 0.000 1.437 78 M HN 0.011 nan 8.290 nan 0.000 0.524 79 K N 1.222 121.616 120.400 -0.010 0.000 2.211 79 K HA -0.105 4.215 4.320 0.000 0.000 0.203 79 K C 1.888 178.393 176.600 -0.158 0.000 1.050 79 K CA 0.996 57.244 56.287 -0.064 0.000 0.945 79 K CB 0.012 32.481 32.500 -0.051 0.000 0.732 79 K HN 0.437 nan 8.250 nan 0.000 0.451 80 R N -0.205 120.193 120.500 -0.170 0.000 2.339 80 R HA -0.071 4.269 4.340 0.000 0.000 0.199 80 R C 0.408 176.410 176.300 -0.496 0.000 1.018 80 R CA 1.290 57.200 56.100 -0.316 0.000 1.036 80 R CB -0.266 29.836 30.300 -0.330 0.000 0.899 80 R HN 0.291 nan 8.270 nan 0.000 0.473 81 H N -0.518 118.426 119.070 -0.209 0.000 2.594 81 H HA 0.167 4.723 4.556 0.000 0.000 0.279 81 H C -0.569 174.557 175.328 -0.336 0.000 1.042 81 H CA -0.286 55.632 56.048 -0.216 0.000 1.177 81 H CB 0.437 30.021 29.762 -0.297 0.000 1.524 81 H HN 0.148 nan 8.280 nan 0.000 0.537 82 D N 0.595 120.655 120.400 -0.567 0.000 2.483 82 D HA -0.067 4.573 4.640 0.000 0.000 0.220 82 D C 0.899 176.977 176.300 -0.370 0.000 1.173 82 D CA -0.365 53.106 54.000 -0.882 0.000 0.964 82 D CB -0.403 39.725 40.800 -1.119 0.000 1.046 82 D HN 0.229 nan 8.370 nan 0.000 0.517 83 F N 3.344 123.046 119.950 -0.413 0.000 2.134 83 F HA -0.164 4.364 4.527 0.000 0.000 0.299 83 F C 1.191 176.784 175.800 -0.345 0.000 1.097 83 F CA 1.395 59.152 58.000 -0.405 0.000 1.264 83 F CB -0.222 38.453 39.000 -0.543 0.000 1.001 83 F HN 0.211 nan 8.300 nan 0.000 0.479 84 F N 1.116 120.938 119.950 -0.214 0.000 2.069 84 F HA -0.161 4.366 4.527 0.001 0.000 0.298 84 F C 2.404 178.069 175.800 -0.225 0.000 1.113 84 F CA 1.863 59.711 58.000 -0.253 0.000 1.214 84 F CB -1.056 37.893 39.000 -0.086 0.000 0.978 84 F HN -0.141 nan 8.300 nan 0.000 0.474 85 K N 0.166 120.490 120.400 -0.126 0.000 2.155 85 K HA -0.105 4.215 4.320 0.000 0.000 0.203 85 K C 2.295 178.840 176.600 -0.091 0.000 1.052 85 K CA 1.374 57.553 56.287 -0.181 0.000 0.948 85 K CB -0.402 31.902 32.500 -0.326 0.000 0.728 85 K HN 0.320 nan 8.250 nan 0.000 0.448 86 S N 0.993 116.565 115.700 -0.214 0.000 2.419 86 S HA -0.102 4.368 4.470 0.000 0.000 0.233 86 S C 2.097 176.574 174.600 -0.205 0.000 1.016 86 S CA 1.004 59.080 58.200 -0.206 0.000 0.974 86 S CB -0.137 62.917 63.200 -0.243 0.000 0.786 86 S HN 0.268 nan 8.310 nan 0.000 0.492 87 A N 1.046 123.685 122.820 -0.301 0.000 2.208 87 A HA 0.389 4.710 4.320 0.000 0.000 0.209 87 A C 1.015 178.607 177.584 0.013 0.000 1.161 87 A CA 0.180 52.101 52.037 -0.193 0.000 0.782 87 A CB -0.355 18.472 19.000 -0.289 0.000 0.816 87 A HN 0.501 nan 8.150 nan 0.000 0.477 88 M N -0.117 119.535 119.600 0.086 0.000 2.288 88 M HA 0.234 4.714 4.480 0.000 0.000 0.334 88 M C -1.744 174.594 176.300 0.063 0.000 1.150 88 M CA -2.456 52.952 55.300 0.180 0.000 1.118 88 M CB 0.171 33.019 32.600 0.413 0.000 1.501 88 M HN -0.053 nan 8.290 nan 0.000 0.462 89 P HA 0.044 nan 4.420 nan 0.000 0.240 89 P C 0.432 177.824 177.300 0.153 0.000 1.190 89 P CA 0.819 63.981 63.100 0.104 0.000 0.781 89 P CB 0.248 31.895 31.700 -0.087 0.000 0.931 90 E N 0.400 120.649 120.200 0.083 0.000 2.153 90 E HA 0.150 4.500 4.350 0.000 0.000 0.194 90 E C 1.367 178.010 176.600 0.071 0.000 0.988 90 E CA 1.204 57.644 56.400 0.068 0.000 0.811 90 E CB -0.720 29.008 29.700 0.047 0.000 0.746 90 E HN 0.317 nan 8.360 nan 0.000 0.466 91 G N -0.496 108.352 108.800 0.080 0.000 2.610 91 G HA2 -0.098 3.862 3.960 0.000 0.000 0.304 91 G HA3 -0.098 3.862 3.960 0.000 0.000 0.304 91 G C -1.043 173.923 174.900 0.110 0.000 1.309 91 G CA -0.525 44.590 45.100 0.024 0.000 0.906 91 G HN 0.281 nan 8.290 nan 0.000 0.521 92 Y N -3.041 117.332 120.300 0.123 0.000 2.609 92 Y HA 0.785 5.335 4.550 0.000 0.000 0.342 92 Y C -0.145 175.859 175.900 0.174 0.000 1.058 92 Y CA -1.633 56.571 58.100 0.174 0.000 1.055 92 Y CB 1.272 39.899 38.460 0.279 0.000 1.292 92 Y HN 0.710 nan 8.280 nan 0.000 0.476 93 V N 2.590 122.746 119.914 0.403 0.000 2.407 93 V HA 0.344 4.465 4.120 0.000 0.000 0.278 93 V C -0.512 175.813 176.094 0.384 0.000 1.037 93 V CA -0.522 61.955 62.300 0.295 0.000 0.900 93 V CB 1.165 33.105 31.823 0.195 0.000 0.983 93 V HN 0.841 nan 8.190 nan 0.000 0.459 94 Q N 3.813 123.827 119.800 0.357 0.000 2.333 94 Q HA 0.485 4.825 4.340 0.000 0.000 0.265 94 Q C -0.856 175.269 176.000 0.209 0.000 0.989 94 Q CA -0.453 55.547 55.803 0.329 0.000 0.842 94 Q CB 1.483 30.471 28.738 0.416 0.000 1.262 94 Q HN 0.790 nan 8.270 nan 0.000 0.451 95 E N 3.457 123.757 120.200 0.166 0.000 2.187 95 E HA 0.514 4.864 4.350 0.000 0.000 0.268 95 E C -1.015 175.650 176.600 0.109 0.000 0.896 95 E CA -0.719 55.752 56.400 0.118 0.000 0.766 95 E CB 1.926 31.683 29.700 0.095 0.000 1.142 95 E HN 0.433 nan 8.360 nan 0.000 0.408 96 R N 1.161 121.707 120.500 0.077 0.000 2.837 96 R HA 0.533 4.873 4.340 0.000 0.000 0.271 96 R C -0.961 175.326 176.300 -0.022 0.000 0.993 96 R CA -0.855 55.271 56.100 0.044 0.000 0.931 96 R CB 2.386 32.703 30.300 0.027 0.000 1.206 96 R HN 0.383 nan 8.270 nan 0.000 0.474 97 T N 2.293 116.808 114.554 -0.065 0.000 2.807 97 T HA 0.510 4.860 4.350 0.000 0.000 0.279 97 T C -0.039 174.427 174.700 -0.391 0.000 0.993 97 T CA -0.506 61.433 62.100 -0.269 0.000 0.970 97 T CB 1.011 69.656 68.868 -0.371 0.000 0.950 97 T HN 0.314 nan 8.240 nan 0.000 0.441 98 I N 3.568 123.824 120.570 -0.522 0.000 2.382 98 I HA 0.368 4.538 4.170 0.000 0.000 0.285 98 I C -0.928 174.794 176.117 -0.660 0.000 1.007 98 I CA -0.710 60.200 61.300 -0.650 0.000 1.142 98 I CB 0.823 38.369 38.000 -0.756 0.000 1.289 98 I HN 0.542 nan 8.210 nan 0.000 0.453 99 F N 6.117 125.878 119.950 -0.315 0.000 2.371 99 F HA 0.372 4.900 4.527 0.000 0.000 0.363 99 F C 0.006 175.621 175.800 -0.309 0.000 1.122 99 F CA -0.443 57.430 58.000 -0.212 0.000 1.129 99 F CB 0.327 39.275 39.000 -0.088 0.000 1.173 99 F HN 0.235 nan 8.300 nan 0.000 0.489 100 F N 3.222 123.167 119.950 -0.008 0.000 2.444 100 F HA 0.194 4.721 4.527 0.000 0.000 0.360 100 F C 0.852 176.660 175.800 0.013 0.000 1.106 100 F CA -0.690 57.313 58.000 0.004 0.000 1.170 100 F CB 0.503 39.495 39.000 -0.012 0.000 1.113 100 F HN 0.348 nan 8.300 nan 0.000 0.521 101 K N 3.920 124.414 120.400 0.156 0.000 2.511 101 K HA -0.091 4.229 4.320 0.000 0.000 0.280 101 K C 0.155 176.804 176.600 0.082 0.000 1.008 101 K CA 0.453 56.795 56.287 0.091 0.000 1.050 101 K CB 0.189 32.727 32.500 0.062 0.000 0.889 101 K HN 0.719 nan 8.250 nan 0.000 0.484 102 D N 1.608 122.033 120.400 0.040 0.000 3.012 102 D HA -0.208 4.432 4.640 0.000 0.000 0.222 102 D C -0.401 175.906 176.300 0.011 0.000 1.167 102 D CA 1.358 55.371 54.000 0.021 0.000 0.854 102 D CB -0.535 40.280 40.800 0.025 0.000 1.107 102 D HN 0.684 nan 8.370 nan 0.000 0.421 103 D N -2.041 118.359 120.400 -0.000 0.000 3.057 103 D HA 0.559 5.199 4.640 0.000 0.000 0.328 103 D C 0.588 176.723 176.300 -0.275 0.000 1.317 103 D CA 0.262 54.212 54.000 -0.083 0.000 0.973 103 D CB 0.654 41.457 40.800 0.006 0.000 1.424 103 D HN -0.000 nan 8.370 nan 0.000 0.569 104 G N -0.801 107.498 108.800 -0.834 0.000 2.535 104 G HA2 0.499 4.460 3.960 0.000 0.000 0.282 104 G HA3 0.499 4.460 3.960 0.000 0.000 0.282 104 G C -0.494 173.879 174.900 -0.879 0.000 1.350 104 G CA -0.319 44.008 45.100 -1.289 0.000 1.039 104 G HN 0.649 nan 8.290 nan 0.000 0.509 105 N N -2.730 115.620 118.700 -0.583 0.000 2.262 105 N HA 0.480 5.220 4.740 0.000 0.000 0.295 105 N C -1.751 173.907 175.510 0.248 0.000 1.161 105 N CA -0.836 52.132 53.050 -0.138 0.000 0.767 105 N CB 1.631 39.910 38.487 -0.347 0.000 1.499 105 N HN 0.317 nan 8.380 nan 0.000 0.476 106 Y N 0.143 120.558 120.300 0.193 0.000 2.334 106 Y HA 0.495 5.045 4.550 0.000 0.000 0.328 106 Y C 0.107 175.961 175.900 -0.076 0.000 1.130 106 Y CA -0.988 57.184 58.100 0.119 0.000 1.163 106 Y CB 1.405 39.950 38.460 0.142 0.000 1.207 106 Y HN 0.432 nan 8.280 nan 0.000 0.471 107 K N 1.661 122.129 120.400 0.114 0.000 2.345 107 K HA 0.584 4.904 4.320 0.000 0.000 0.255 107 K C -0.760 175.852 176.600 0.020 0.000 0.934 107 K CA -0.686 55.609 56.287 0.012 0.000 0.801 107 K CB 1.858 34.349 32.500 -0.014 0.000 1.137 107 K HN 0.772 nan 8.250 nan 0.000 0.424 108 T N -0.171 114.394 114.554 0.019 0.000 2.900 108 T HA 0.549 4.899 4.350 0.000 0.000 0.295 108 T C -0.730 173.996 174.700 0.043 0.000 1.044 108 T CA -1.023 61.090 62.100 0.023 0.000 0.995 108 T CB 1.981 70.868 68.868 0.033 0.000 1.072 108 T HN 0.562 nan 8.240 nan 0.000 0.473 109 R N 0.927 121.454 120.500 0.045 0.000 2.575 109 R HA 0.731 5.072 4.340 0.000 0.000 0.293 109 R C -1.592 174.753 176.300 0.074 0.000 0.983 109 R CA -0.650 55.490 56.100 0.066 0.000 0.887 109 R CB 1.680 32.011 30.300 0.052 0.000 1.184 109 R HN 1.030 nan 8.270 nan 0.000 0.445 110 A N 3.529 126.413 122.820 0.106 0.000 2.435 110 A HA 0.498 4.818 4.320 0.000 0.000 0.304 110 A C -1.264 176.383 177.584 0.105 0.000 1.064 110 A CA -0.753 51.349 52.037 0.108 0.000 0.727 110 A CB 1.717 20.802 19.000 0.142 0.000 1.284 110 A HN 0.780 nan 8.150 nan 0.000 0.415 111 E N 0.691 120.929 120.200 0.064 0.000 2.151 111 E HA 0.518 4.868 4.350 0.000 0.000 0.275 111 E C -1.326 175.249 176.600 -0.042 0.000 0.936 111 E CA -0.651 55.764 56.400 0.024 0.000 0.777 111 E CB 2.212 31.926 29.700 0.024 0.000 1.108 111 E HN 0.337 nan 8.360 nan 0.000 0.401 112 V N 4.675 124.478 119.914 -0.185 0.000 2.378 112 V HA 0.426 4.547 4.120 0.000 0.000 0.288 112 V C -0.258 175.635 176.094 -0.335 0.000 1.016 112 V CA -0.526 61.583 62.300 -0.319 0.000 0.840 112 V CB 0.836 32.288 31.823 -0.617 0.000 0.994 112 V HN 0.689 nan 8.190 nan 0.000 0.431 113 K N 3.494 123.781 120.400 -0.188 0.000 2.607 113 K HA 0.548 4.869 4.320 0.000 0.000 0.287 113 K C -1.637 174.904 176.600 -0.100 0.000 0.996 113 K CA -0.917 55.319 56.287 -0.084 0.000 0.876 113 K CB 1.386 33.877 32.500 -0.014 0.000 1.496 113 K HN 0.203 nan 8.250 nan 0.000 0.415 114 F N 1.608 121.543 119.950 -0.026 0.000 2.443 114 F HA 0.222 4.749 4.527 0.000 0.000 0.353 114 F C 0.136 175.924 175.800 -0.019 0.000 1.101 114 F CA 0.224 58.208 58.000 -0.027 0.000 1.226 114 F CB 1.232 40.201 39.000 -0.053 0.000 1.140 114 F HN 0.386 nan 8.300 nan 0.000 0.557 115 E N 2.676 122.944 120.200 0.114 0.000 2.255 115 E HA 0.432 4.782 4.350 0.000 0.000 0.245 115 E C 0.596 177.253 176.600 0.095 0.000 0.909 115 E CA -0.272 56.176 56.400 0.080 0.000 0.747 115 E CB 1.273 30.993 29.700 0.032 0.000 1.215 115 E HN 0.859 nan 8.360 nan 0.000 0.424 116 G N 4.203 113.063 108.800 0.100 0.000 2.561 116 G HA2 -0.390 3.570 3.960 0.000 0.000 0.289 116 G HA3 -0.390 3.570 3.960 0.000 0.000 0.289 116 G C 0.555 175.548 174.900 0.155 0.000 1.169 116 G CA 0.431 45.582 45.100 0.085 0.000 0.980 116 G HN 0.716 nan 8.290 nan 0.000 0.550 117 D N 0.381 120.861 120.400 0.133 0.000 2.339 117 D HA 0.151 4.791 4.640 0.000 0.000 0.217 117 D C 0.724 177.170 176.300 0.243 0.000 1.050 117 D CA 1.059 55.166 54.000 0.177 0.000 0.856 117 D CB 0.052 40.898 40.800 0.076 0.000 0.922 117 D HN 0.385 nan 8.370 nan 0.000 0.518 118 T N 1.963 116.607 114.554 0.150 0.000 2.829 118 T HA 0.248 4.599 4.350 0.000 0.000 0.282 118 T C -0.274 174.293 174.700 -0.221 0.000 0.990 118 T CA -0.728 61.371 62.100 -0.001 0.000 1.028 118 T CB 2.175 71.036 68.868 -0.012 0.000 0.951 118 T HN 0.043 nan 8.240 nan 0.000 0.460 119 L N 5.496 126.493 121.223 -0.376 0.000 2.278 119 L HA 0.492 4.833 4.340 0.000 0.000 0.287 119 L C -0.903 175.853 176.870 -0.191 0.000 1.072 119 L CA -0.167 54.351 54.840 -0.536 0.000 0.819 119 L CB 0.273 42.107 42.059 -0.375 0.000 1.176 119 L HN 0.392 nan 8.230 nan 0.000 0.435 120 V N 5.836 125.651 119.914 -0.166 0.000 2.513 120 V HA 0.402 4.522 4.120 0.000 0.000 0.299 120 V C 0.163 176.238 176.094 -0.033 0.000 1.035 120 V CA -0.833 61.430 62.300 -0.062 0.000 0.889 120 V CB 1.854 33.653 31.823 -0.041 0.000 0.988 120 V HN 0.808 nan 8.190 nan 0.000 0.440 121 N N 4.105 122.822 118.700 0.029 0.000 2.518 121 N HA 0.460 5.200 4.740 0.000 0.000 0.254 121 N C -0.797 174.767 175.510 0.091 0.000 0.979 121 N CA -0.723 52.369 53.050 0.069 0.000 0.930 121 N CB 0.960 39.533 38.487 0.143 0.000 1.152 121 N HN 0.622 nan 8.380 nan 0.000 0.505 122 R N 3.747 124.288 120.500 0.068 0.000 2.393 122 R HA 0.499 4.839 4.340 0.000 0.000 0.315 122 R C -0.874 175.471 176.300 0.075 0.000 0.952 122 R CA -0.540 55.601 56.100 0.070 0.000 0.842 122 R CB 1.526 31.851 30.300 0.042 0.000 1.163 122 R HN 0.476 nan 8.270 nan 0.000 0.450 123 I N 1.640 122.260 120.570 0.084 0.000 2.545 123 I HA 0.264 4.435 4.170 0.000 0.000 0.292 123 I C -0.129 176.002 176.117 0.023 0.000 1.040 123 I CA -0.654 60.688 61.300 0.070 0.000 1.068 123 I CB 2.274 40.336 38.000 0.103 0.000 1.251 123 I HN 0.374 nan 8.210 nan 0.000 0.424 124 E N 6.255 126.457 120.200 0.003 0.000 2.166 124 E HA 0.625 4.975 4.350 0.000 0.000 0.275 124 E C -1.208 175.358 176.600 -0.057 0.000 0.941 124 E CA -0.828 55.549 56.400 -0.039 0.000 0.784 124 E CB 3.089 32.773 29.700 -0.026 0.000 1.115 124 E HN 0.411 nan 8.360 nan 0.000 0.399 125 L N 2.668 123.818 121.223 -0.122 0.000 2.410 125 L HA 0.516 4.856 4.340 0.000 0.000 0.270 125 L C -1.386 175.397 176.870 -0.145 0.000 0.983 125 L CA -0.834 53.918 54.840 -0.146 0.000 0.822 125 L CB 1.415 43.331 42.059 -0.238 0.000 1.285 125 L HN 0.243 nan 8.230 nan 0.000 0.409 126 K N 3.371 123.734 120.400 -0.063 0.000 2.426 126 K HA 0.741 5.061 4.320 0.000 0.000 0.254 126 K C -0.796 175.867 176.600 0.105 0.000 0.936 126 K CA -0.377 55.907 56.287 -0.005 0.000 0.801 126 K CB 2.007 34.513 32.500 0.011 0.000 1.139 126 K HN 0.647 nan 8.250 nan 0.000 0.424 127 G N 4.722 113.632 108.800 0.183 0.000 2.416 127 G HA2 0.686 4.647 3.960 0.000 0.000 0.324 127 G HA3 0.686 4.647 3.960 0.000 0.000 0.324 127 G C -0.650 174.500 174.900 0.417 0.000 1.194 127 G CA -0.785 44.605 45.100 0.484 0.000 0.922 127 G HN 0.711 nan 8.290 nan 0.000 0.467 128 I N -1.203 119.591 120.570 0.373 0.000 2.934 128 I HA 0.658 4.828 4.170 0.000 0.000 0.306 128 I C -0.577 175.556 176.117 0.028 0.000 1.110 128 I CA -1.010 60.408 61.300 0.198 0.000 1.019 128 I CB 2.665 40.720 38.000 0.091 0.000 1.227 128 I HN 0.437 nan 8.210 nan 0.000 0.434 129 D N 1.418 121.838 120.400 0.033 0.000 2.981 129 D HA -0.192 4.448 4.640 0.000 0.000 0.223 129 D C -0.590 175.589 176.300 -0.202 0.000 1.151 129 D CA 1.107 55.061 54.000 -0.077 0.000 0.827 129 D CB -1.337 39.398 40.800 -0.108 0.000 1.101 129 D HN 0.454 nan 8.370 nan 0.000 0.426 130 F N 0.949 120.892 119.950 -0.010 0.000 2.418 130 F HA 0.215 4.742 4.527 0.000 0.000 0.341 130 F C 1.710 177.483 175.800 -0.045 0.000 1.120 130 F CA 0.005 57.973 58.000 -0.054 0.000 1.232 130 F CB 0.660 39.597 39.000 -0.105 0.000 1.175 130 F HN -0.392 nan 8.300 nan 0.000 0.569 131 K N 2.036 122.505 120.400 0.114 0.000 2.218 131 K HA 0.070 4.391 4.320 0.000 0.000 0.276 131 K C 0.813 177.444 176.600 0.052 0.000 1.022 131 K CA -0.598 55.724 56.287 0.058 0.000 0.946 131 K CB 0.978 33.496 32.500 0.030 0.000 1.000 131 K HN 0.543 nan 8.250 nan 0.000 0.468 132 E N 1.345 121.567 120.200 0.038 0.000 2.150 132 E HA -0.164 4.186 4.350 0.000 0.000 0.193 132 E C 0.046 176.650 176.600 0.006 0.000 0.985 132 E CA 1.460 57.874 56.400 0.023 0.000 0.814 132 E CB 0.122 29.845 29.700 0.038 0.000 0.752 132 E HN 0.535 nan 8.360 nan 0.000 0.466 133 D N -0.372 120.034 120.400 0.010 0.000 2.891 133 D HA 0.206 4.846 4.640 0.000 0.000 0.312 133 D C 0.085 176.386 176.300 0.002 0.000 1.354 133 D CA -0.089 53.914 54.000 0.005 0.000 0.838 133 D CB 0.167 40.974 40.800 0.013 0.000 1.117 133 D HN 0.048 nan 8.370 nan 0.000 0.473 134 G N -0.483 108.316 108.800 -0.002 0.000 2.588 134 G HA2 -0.013 3.948 3.960 0.000 0.000 0.278 134 G HA3 -0.013 3.948 3.960 0.000 0.000 0.278 134 G C 0.926 175.806 174.900 -0.032 0.000 1.307 134 G CA -0.545 44.554 45.100 -0.002 0.000 1.016 134 G HN 0.270 nan 8.290 nan 0.000 0.503 135 N N -1.147 117.533 118.700 -0.032 0.000 2.289 135 N HA -0.104 4.636 4.740 0.000 0.000 0.184 135 N C 1.885 177.303 175.510 -0.154 0.000 1.016 135 N CA 0.522 53.539 53.050 -0.055 0.000 0.872 135 N CB -0.026 38.451 38.487 -0.017 0.000 0.973 135 N HN 0.359 nan 8.380 nan 0.000 0.433 136 I N 0.362 120.796 120.570 -0.226 0.000 2.405 136 I HA -0.101 4.069 4.170 0.000 0.000 0.236 136 I C 1.862 177.679 176.117 -0.500 0.000 1.071 136 I CA 0.826 61.868 61.300 -0.431 0.000 1.398 136 I CB -0.317 37.317 38.000 -0.611 0.000 1.162 136 I HN 0.043 nan 8.210 nan 0.000 0.432 137 L N 0.253 121.247 121.223 -0.380 0.000 2.291 137 L HA -0.038 4.303 4.340 0.000 0.000 0.214 137 L C 2.225 178.986 176.870 -0.182 0.000 1.120 137 L CA 1.071 55.699 54.840 -0.355 0.000 0.799 137 L CB -0.897 41.014 42.059 -0.248 0.000 0.925 137 L HN 0.410 nan 8.230 nan 0.000 0.446 138 G N -2.528 106.203 108.800 -0.115 0.000 2.848 138 G HA2 -0.115 3.846 3.960 0.000 0.000 0.208 138 G HA3 -0.115 3.846 3.960 0.000 0.000 0.208 138 G C 0.385 175.330 174.900 0.076 0.000 1.152 138 G CA -0.220 44.880 45.100 0.000 0.000 0.789 138 G HN 0.574 nan 8.290 nan 0.000 0.531 139 H N -0.410 118.602 119.070 -0.096 0.000 2.672 139 H HA -0.114 4.442 4.556 0.000 0.000 0.325 139 H C 0.626 175.934 175.328 -0.034 0.000 1.158 139 H CA 1.266 57.269 56.048 -0.076 0.000 1.134 139 H CB -1.113 28.608 29.762 -0.068 0.000 1.553 139 H HN 0.502 nan 8.280 nan 0.000 0.419 140 K N 0.640 121.055 120.400 0.024 0.000 2.373 140 K HA 0.271 4.591 4.320 0.000 0.000 0.202 140 K C 0.804 177.429 176.600 0.041 0.000 1.025 140 K CA -0.084 56.225 56.287 0.037 0.000 1.115 140 K CB 1.076 33.589 32.500 0.022 0.000 0.858 140 K HN 0.181 nan 8.250 nan 0.000 0.525 141 L N 2.279 123.521 121.223 0.032 0.000 2.349 141 L HA 0.178 4.518 4.340 0.000 0.000 0.275 141 L C 0.454 177.395 176.870 0.118 0.000 1.115 141 L CA -0.299 54.576 54.840 0.058 0.000 0.820 141 L CB 0.615 42.675 42.059 0.001 0.000 1.135 141 L HN 0.123 nan 8.230 nan 0.000 0.445 142 E N 1.292 121.570 120.200 0.129 0.000 2.404 142 E HA -0.055 4.295 4.350 0.000 0.000 0.261 142 E C -0.866 175.873 176.600 0.232 0.000 1.074 142 E CA -0.162 56.336 56.400 0.163 0.000 0.917 142 E CB 0.663 30.441 29.700 0.130 0.000 0.965 142 E HN 0.341 nan 8.360 nan 0.000 0.433 143 Y N 4.269 124.639 120.300 0.117 0.000 2.724 143 Y HA 0.056 4.606 4.550 0.000 0.000 0.354 143 Y C -0.695 175.292 175.900 0.145 0.000 1.270 143 Y CA -0.214 57.968 58.100 0.137 0.000 1.902 143 Y CB -0.915 37.606 38.460 0.101 0.000 1.981 143 Y HN 0.469 nan 8.280 nan 0.000 0.428 144 N N 0.264 119.006 118.700 0.071 0.000 3.243 144 N HA 0.424 5.164 4.740 0.000 0.000 0.280 144 N C -2.307 173.322 175.510 0.198 0.000 1.545 144 N CA -1.024 52.074 53.050 0.080 0.000 0.854 144 N CB 1.373 39.919 38.487 0.098 0.000 1.612 144 N HN 0.065 nan 8.380 nan 0.000 0.577 145 Y N -0.847 119.473 120.300 0.033 0.000 2.480 145 Y HA 0.448 4.999 4.550 0.000 0.000 0.329 145 Y C -1.291 174.641 175.900 0.053 0.000 1.127 145 Y CA -0.748 57.400 58.100 0.081 0.000 1.037 145 Y CB 1.744 40.248 38.460 0.074 0.000 1.320 145 Y HN 0.579 nan 8.280 nan 0.000 0.446 146 N N 1.119 119.765 118.700 -0.090 0.000 2.447 146 N HA 0.278 5.019 4.740 0.000 0.000 0.271 146 N C -0.872 174.522 175.510 -0.193 0.000 1.226 146 N CA -0.416 52.534 53.050 -0.167 0.000 0.980 146 N CB 1.784 40.072 38.487 -0.331 0.000 1.206 146 N HN 0.494 nan 8.380 nan 0.000 0.558 147 S N -0.639 114.893 115.700 -0.280 0.000 2.562 147 S HA 0.336 4.807 4.470 0.000 0.000 0.275 147 S C -1.002 173.292 174.600 -0.510 0.000 1.281 147 S CA -0.304 57.769 58.200 -0.210 0.000 1.045 147 S CB 0.023 63.164 63.200 -0.099 0.000 0.962 147 S HN 0.479 nan 8.310 nan 0.000 0.503 148 H N 1.855 120.918 119.070 -0.012 0.000 2.946 148 H HA 0.439 4.995 4.556 0.001 0.000 0.365 148 H C -0.755 174.517 175.328 -0.092 0.000 1.197 148 H CA -0.824 55.193 56.048 -0.052 0.000 1.131 148 H CB 1.177 30.900 29.762 -0.066 0.000 1.849 148 H HN 0.657 nan 8.280 nan 0.000 0.555 149 N N 0.254 118.967 118.700 0.022 0.000 2.400 149 N HA 0.438 5.178 4.740 0.000 0.000 0.288 149 N C -1.331 174.045 175.510 -0.222 0.000 1.024 149 N CA -0.598 52.355 53.050 -0.162 0.000 0.894 149 N CB 2.023 40.280 38.487 -0.383 0.000 1.173 149 N HN 0.079 nan 8.380 nan 0.000 0.487 150 V N 3.398 123.117 119.914 -0.325 0.000 2.347 150 V HA 0.241 4.362 4.120 0.000 0.000 0.280 150 V C -0.908 175.056 176.094 -0.217 0.000 1.021 150 V CA -0.556 61.552 62.300 -0.320 0.000 0.847 150 V CB -0.001 31.519 31.823 -0.506 0.000 0.990 150 V HN 0.590 nan 8.190 nan 0.000 0.444 151 Y N 5.223 125.572 120.300 0.081 0.000 2.341 151 Y HA 0.573 5.124 4.550 0.000 0.000 0.340 151 Y C 0.343 176.254 175.900 0.020 0.000 0.997 151 Y CA -0.334 57.798 58.100 0.054 0.000 1.149 151 Y CB 1.199 39.683 38.460 0.039 0.000 1.171 151 Y HN 0.448 nan 8.280 nan 0.000 0.494 152 I N 5.814 126.391 120.570 0.012 0.000 2.441 152 I HA 0.484 4.654 4.170 0.000 0.000 0.295 152 I C -0.381 175.726 176.117 -0.018 0.000 0.994 152 I CA -0.786 60.474 61.300 -0.066 0.000 1.144 152 I CB 1.326 39.144 38.000 -0.302 0.000 1.314 152 I HN 0.554 nan 8.210 nan 0.000 0.445 153 M N 4.186 123.791 119.600 0.008 0.000 2.619 153 M HA 0.801 5.282 4.480 0.000 0.000 0.297 153 M C -0.769 175.520 176.300 -0.019 0.000 1.229 153 M CA -0.866 54.451 55.300 0.029 0.000 0.860 153 M CB 2.045 34.671 32.600 0.044 0.000 1.741 153 M HN 0.473 nan 8.290 nan 0.000 0.462 154 A N 0.869 123.691 122.820 0.003 0.000 2.407 154 A HA 0.341 4.661 4.320 0.000 0.000 0.248 154 A C -0.615 176.940 177.584 -0.048 0.000 1.082 154 A CA -0.022 51.990 52.037 -0.042 0.000 0.785 154 A CB 0.103 19.104 19.000 0.003 0.000 1.020 154 A HN 0.827 nan 8.150 nan 0.000 0.489 155 D N 1.242 121.591 120.400 -0.086 0.000 2.432 155 D HA 0.228 4.868 4.640 0.000 0.000 0.265 155 D C 0.764 177.037 176.300 -0.045 0.000 1.160 155 D CA -0.435 53.531 54.000 -0.057 0.000 0.911 155 D CB 1.087 41.846 40.800 -0.069 0.000 1.052 155 D HN 0.507 nan 8.370 nan 0.000 0.508 156 K N 1.665 122.053 120.400 -0.020 0.000 2.103 156 K HA -0.174 4.147 4.320 0.000 0.000 0.207 156 K C 1.522 178.121 176.600 -0.001 0.000 1.048 156 K CA 1.594 57.877 56.287 -0.007 0.000 0.930 156 K CB 0.259 32.761 32.500 0.004 0.000 0.716 156 K HN 0.132 nan 8.250 nan 0.000 0.444 157 Q N 0.537 120.336 119.800 -0.001 0.000 2.124 157 Q HA -0.074 4.267 4.340 0.000 0.000 0.202 157 Q C 1.302 177.306 176.000 0.007 0.000 0.977 157 Q CA 1.535 57.341 55.803 0.005 0.000 0.850 157 Q CB 0.020 28.760 28.738 0.005 0.000 0.901 157 Q HN 0.225 nan 8.270 nan 0.000 0.429 158 K N 0.183 120.582 120.400 -0.001 0.000 2.417 158 K HA 0.058 4.379 4.320 0.000 0.000 0.196 158 K C 0.010 176.618 176.600 0.012 0.000 1.023 158 K CA 0.056 56.346 56.287 0.004 0.000 1.122 158 K CB 0.176 32.673 32.500 -0.006 0.000 0.850 158 K HN 0.102 nan 8.250 nan 0.000 0.521 159 N N -0.157 118.550 118.700 0.013 0.000 2.708 159 N HA -0.195 4.545 4.740 0.000 0.000 0.249 159 N C -0.348 175.190 175.510 0.047 0.000 1.097 159 N CA 1.113 54.188 53.050 0.042 0.000 0.710 159 N CB -0.991 37.540 38.487 0.074 0.000 1.032 159 N HN 0.435 nan 8.380 nan 0.000 0.551 160 G N -1.254 107.478 108.800 -0.114 0.000 2.933 160 G HA2 0.695 4.656 3.960 0.000 0.000 0.203 160 G HA3 0.695 4.656 3.960 0.000 0.000 0.203 160 G C -0.667 173.879 174.900 -0.590 0.000 1.170 160 G CA -0.225 44.595 45.100 -0.467 0.000 0.880 160 G HN 0.583 nan 8.290 nan 0.000 0.573 161 I N -2.302 117.845 120.570 -0.705 0.000 2.969 161 I HA 0.816 4.986 4.170 0.000 0.000 0.307 161 I C -1.195 174.777 176.117 -0.243 0.000 1.149 161 I CA -1.129 59.889 61.300 -0.469 0.000 1.008 161 I CB 2.690 40.321 38.000 -0.614 0.000 1.232 161 I HN 0.451 nan 8.210 nan 0.000 0.435 162 K N 3.190 123.518 120.400 -0.121 0.000 2.292 162 K HA 0.764 5.084 4.320 0.000 0.000 0.257 162 K C -1.890 174.725 176.600 0.024 0.000 0.940 162 K CA -0.587 55.687 56.287 -0.022 0.000 0.811 162 K CB 2.243 34.747 32.500 0.007 0.000 1.120 162 K HN 0.638 nan 8.250 nan 0.000 0.428 163 V N 3.953 123.916 119.914 0.082 0.000 2.709 163 V HA 0.470 4.590 4.120 0.000 0.000 0.308 163 V C -0.776 175.408 176.094 0.151 0.000 1.062 163 V CA -1.004 61.391 62.300 0.158 0.000 0.901 163 V CB 1.884 33.849 31.823 0.237 0.000 1.003 163 V HN 0.904 nan 8.190 nan 0.000 0.425 164 N N 3.451 122.266 118.700 0.192 0.000 2.264 164 N HA 0.718 5.458 4.740 0.000 0.000 0.288 164 N C -1.708 173.938 175.510 0.227 0.000 1.094 164 N CA -0.201 52.849 53.050 0.000 0.000 0.817 164 N CB 3.080 41.489 38.487 -0.130 0.000 1.604 164 N HN 0.629 nan 8.380 nan 0.000 0.473 165 F N -0.207 119.684 119.950 -0.099 0.000 2.842 165 F HA 0.477 5.004 4.527 0.000 0.000 0.319 165 F C -1.751 173.964 175.800 -0.142 0.000 1.159 165 F CA -1.027 56.934 58.000 -0.065 0.000 0.902 165 F CB 1.147 40.114 39.000 -0.056 0.000 1.311 165 F HN 0.284 nan 8.300 nan 0.000 0.453 166 K N 2.674 123.086 120.400 0.020 0.000 2.579 166 K HA 0.515 4.836 4.320 0.000 0.000 0.250 166 K C -1.514 175.026 176.600 -0.100 0.000 0.952 166 K CA -0.609 55.624 56.287 -0.090 0.000 0.857 166 K CB 1.094 33.566 32.500 -0.047 0.000 1.123 166 K HN 0.673 nan 8.250 nan 0.000 0.433 167 I N 4.124 124.522 120.570 -0.287 0.000 2.529 167 I HA 0.166 4.337 4.170 0.000 0.000 0.284 167 I C 0.373 176.294 176.117 -0.327 0.000 1.082 167 I CA -0.176 60.792 61.300 -0.553 0.000 1.406 167 I CB 0.965 38.554 38.000 -0.683 0.000 1.405 167 I HN 0.538 nan 8.210 nan 0.000 0.548 168 R N 5.742 126.183 120.500 -0.099 0.000 2.215 168 R HA 0.322 4.662 4.340 0.000 0.000 0.337 168 R C -0.657 175.527 176.300 -0.193 0.000 1.010 168 R CA -0.580 55.475 56.100 -0.075 0.000 0.871 168 R CB 0.738 31.048 30.300 0.017 0.000 1.134 168 R HN 0.456 nan 8.270 nan 0.000 0.477 169 H N 2.269 121.341 119.070 0.003 0.000 2.594 169 H HA 0.179 4.736 4.556 0.000 0.000 0.304 169 H C -0.143 175.197 175.328 0.020 0.000 1.068 169 H CA -0.725 55.319 56.048 -0.007 0.000 1.308 169 H CB 0.904 30.706 29.762 0.067 0.000 1.409 169 H HN 0.352 nan 8.280 nan 0.000 0.460 170 N N 3.289 122.063 118.700 0.123 0.000 2.483 170 N HA 0.034 4.775 4.740 0.000 0.000 0.264 170 N C 0.350 175.920 175.510 0.100 0.000 1.197 170 N CA -0.122 52.982 53.050 0.089 0.000 0.927 170 N CB 0.926 39.452 38.487 0.065 0.000 1.065 170 N HN 0.421 nan 8.380 nan 0.000 0.461 171 I N 1.326 121.943 120.570 0.080 0.000 2.577 171 I HA 0.082 4.252 4.170 0.000 0.000 0.305 171 I C 1.907 178.060 176.117 0.060 0.000 0.986 171 I CA -0.568 60.774 61.300 0.069 0.000 1.189 171 I CB 1.165 39.201 38.000 0.059 0.000 1.355 171 I HN 0.651 nan 8.210 nan 0.000 0.476 172 E N 2.510 122.745 120.200 0.058 0.000 2.265 172 E HA -0.240 4.111 4.350 0.000 0.000 0.196 172 E C 0.378 177.003 176.600 0.042 0.000 0.996 172 E CA 1.331 57.763 56.400 0.053 0.000 0.832 172 E CB -0.084 29.647 29.700 0.053 0.000 0.756 172 E HN 0.708 nan 8.360 nan 0.000 0.491 173 D N -0.302 120.121 120.400 0.038 0.000 2.328 173 D HA 0.089 4.729 4.640 0.000 0.000 0.221 173 D C 1.308 177.626 176.300 0.030 0.000 1.072 173 D CA 0.573 54.592 54.000 0.031 0.000 0.850 173 D CB 0.499 41.316 40.800 0.028 0.000 0.922 173 D HN 0.348 nan 8.370 nan 0.000 0.516 174 G N 0.002 108.822 108.800 0.034 0.000 2.195 174 G HA2 -0.267 3.693 3.960 0.000 0.000 0.224 174 G HA3 -0.267 3.693 3.960 0.000 0.000 0.224 174 G C 0.483 175.401 174.900 0.029 0.000 0.990 174 G CA 0.353 45.471 45.100 0.030 0.000 0.639 174 G HN 0.795 nan 8.290 nan 0.000 0.514 175 S N -0.955 114.765 115.700 0.033 0.000 2.671 175 S HA 0.807 5.277 4.470 0.000 0.000 0.272 175 S C 0.013 174.639 174.600 0.044 0.000 1.174 175 S CA -0.045 58.176 58.200 0.034 0.000 1.004 175 S CB 2.340 65.561 63.200 0.034 0.000 1.077 175 S HN 1.103 nan 8.310 nan 0.000 0.553 176 V N 1.585 121.527 119.914 0.047 0.000 2.656 176 V HA 0.502 4.622 4.120 0.000 0.000 0.307 176 V C -0.768 175.375 176.094 0.082 0.000 1.051 176 V CA -0.664 61.672 62.300 0.061 0.000 0.893 176 V CB 1.642 33.489 31.823 0.041 0.000 0.999 176 V HN 0.943 nan 8.190 nan 0.000 0.426 177 Q N 3.914 123.792 119.800 0.129 0.000 2.303 177 Q HA 0.580 4.920 4.340 0.000 0.000 0.257 177 Q C -1.218 174.898 176.000 0.193 0.000 0.941 177 Q CA -0.047 55.861 55.803 0.175 0.000 0.931 177 Q CB 1.187 30.063 28.738 0.229 0.000 1.215 177 Q HN 0.692 nan 8.270 nan 0.000 0.437 178 L N 2.595 123.900 121.223 0.136 0.000 2.375 178 L HA 0.761 5.101 4.340 0.000 0.000 0.271 178 L C -0.211 176.698 176.870 0.065 0.000 1.107 178 L CA -0.887 53.997 54.840 0.073 0.000 0.806 178 L CB 1.330 43.408 42.059 0.032 0.000 1.146 178 L HN 0.786 nan 8.230 nan 0.000 0.447 179 A N 1.675 124.462 122.820 -0.055 0.000 2.545 179 A HA 0.333 4.653 4.320 0.000 0.000 0.300 179 A C -1.037 176.477 177.584 -0.117 0.000 1.252 179 A CA -0.563 51.312 52.037 -0.270 0.000 0.753 179 A CB 0.593 19.390 19.000 -0.337 0.000 1.144 179 A HN 0.620 nan 8.150 nan 0.000 0.457 180 D N 1.548 121.890 120.400 -0.096 0.000 2.325 180 D HA 0.325 4.965 4.640 0.000 0.000 0.251 180 D C -0.577 175.666 176.300 -0.094 0.000 1.196 180 D CA 0.574 54.547 54.000 -0.046 0.000 0.866 180 D CB 0.270 41.126 40.800 0.093 0.000 1.101 180 D HN 0.527 nan 8.370 nan 0.000 0.476 181 H N 3.046 121.767 119.070 -0.581 0.000 2.556 181 H HA 0.279 4.835 4.556 0.001 0.000 0.310 181 H C -0.745 174.177 175.328 -0.676 0.000 1.057 181 H CA -0.274 55.373 56.048 -0.668 0.000 1.264 181 H CB 0.285 29.224 29.762 -1.372 0.000 1.404 181 H HN 0.308 nan 8.280 nan 0.000 0.462 182 Y N 1.925 122.173 120.300 -0.087 0.000 2.328 182 Y HA 0.318 4.868 4.550 0.001 0.000 0.337 182 Y C 0.238 176.141 175.900 0.006 0.000 0.966 182 Y CA -0.580 57.519 58.100 -0.001 0.000 1.136 182 Y CB 1.425 39.936 38.460 0.085 0.000 1.170 182 Y HN 0.548 nan 8.280 nan 0.000 0.470 183 Q N 4.002 123.886 119.800 0.139 0.000 2.359 183 Q HA 0.527 4.867 4.340 0.000 0.000 0.274 183 Q C -1.732 174.341 176.000 0.121 0.000 1.074 183 Q CA -0.955 54.933 55.803 0.142 0.000 0.810 183 Q CB 2.472 31.328 28.738 0.197 0.000 1.342 183 Q HN 0.804 nan 8.270 nan 0.000 0.427 184 Q N 2.362 122.225 119.800 0.105 0.000 2.389 184 Q HA 0.576 4.917 4.340 0.000 0.000 0.277 184 Q C -1.466 174.569 176.000 0.058 0.000 1.082 184 Q CA -0.956 54.877 55.803 0.051 0.000 0.810 184 Q CB 2.229 30.992 28.738 0.042 0.000 1.374 184 Q HN 0.588 nan 8.270 nan 0.000 0.422 185 N N 1.503 120.178 118.700 -0.042 0.000 2.258 185 N HA 0.501 5.241 4.740 0.000 0.000 0.299 185 N C -1.401 174.082 175.510 -0.045 0.000 1.047 185 N CA -0.384 52.667 53.050 0.001 0.000 0.814 185 N CB 2.444 40.859 38.487 -0.120 0.000 1.413 185 N HN 0.824 nan 8.380 nan 0.000 0.478 186 T N -1.471 113.199 114.554 0.194 0.000 2.912 186 T HA 0.493 4.843 4.350 0.000 0.000 0.299 186 T C -3.095 171.836 174.700 0.385 0.000 1.052 186 T CA -1.985 60.254 62.100 0.231 0.000 0.996 186 T CB 2.284 71.234 68.868 0.136 0.000 1.070 186 T HN 0.138 nan 8.240 nan 0.000 0.465 187 P HA 0.353 nan 4.420 nan 0.000 0.271 187 P C 0.567 177.981 177.300 0.190 0.000 1.218 187 P CA -0.515 62.753 63.100 0.280 0.000 0.780 187 P CB 0.848 32.662 31.700 0.191 0.000 0.901 188 I N 0.589 121.253 120.570 0.157 0.000 2.400 188 I HA 0.010 4.181 4.170 0.000 0.000 0.248 188 I C 1.647 177.812 176.117 0.079 0.000 1.109 188 I CA 0.986 62.352 61.300 0.109 0.000 1.425 188 I CB -0.542 37.511 38.000 0.089 0.000 1.094 188 I HN 0.424 nan 8.210 nan 0.000 0.425 189 G N -0.142 108.700 108.800 0.070 0.000 2.557 189 G HA2 0.107 4.067 3.960 0.000 0.000 0.292 189 G HA3 0.107 4.067 3.960 0.000 0.000 0.292 189 G C -0.086 174.843 174.900 0.047 0.000 1.237 189 G CA -0.250 44.880 45.100 0.049 0.000 0.978 189 G HN 0.135 nan 8.290 nan 0.000 0.498 190 D N -0.518 119.903 120.400 0.034 0.000 2.398 190 D HA 0.132 4.772 4.640 0.000 0.000 0.210 190 D C 1.400 177.713 176.300 0.023 0.000 1.094 190 D CA 0.045 54.064 54.000 0.032 0.000 0.839 190 D CB 0.809 41.625 40.800 0.026 0.000 0.963 190 D HN 0.405 nan 8.370 nan 0.000 0.506 191 G N 2.286 111.095 108.800 0.016 0.000 2.606 191 G HA2 0.326 4.286 3.960 0.000 0.000 0.252 191 G HA3 0.326 4.286 3.960 0.000 0.000 0.252 191 G C -2.152 172.750 174.900 0.003 0.000 1.206 191 G CA -0.684 44.419 45.100 0.005 0.000 0.861 191 G HN -0.085 nan 8.290 nan 0.000 0.561 192 P HA 0.261 nan 4.420 nan 0.000 0.268 192 P C -0.070 177.217 177.300 -0.023 0.000 1.204 192 P CA -0.092 63.004 63.100 -0.007 0.000 0.768 192 P CB 1.207 32.899 31.700 -0.014 0.000 0.842 193 V N 0.739 120.647 119.914 -0.010 0.000 3.074 193 V HA 0.558 4.678 4.120 0.000 0.000 0.314 193 V C -0.470 175.618 176.094 -0.009 0.000 1.117 193 V CA -1.305 60.969 62.300 -0.042 0.000 1.014 193 V CB 1.787 33.585 31.823 -0.041 0.000 1.057 193 V HN 0.264 nan 8.190 nan 0.000 0.438 194 L N 2.674 123.874 121.223 -0.037 0.000 2.265 194 L HA 0.486 4.826 4.340 0.000 0.000 0.288 194 L C -0.444 176.467 176.870 0.068 0.000 1.058 194 L CA -0.306 54.514 54.840 -0.034 0.000 0.809 194 L CB 1.168 43.155 42.059 -0.120 0.000 1.179 194 L HN 0.482 nan 8.230 nan 0.000 0.429 195 L N 6.045 127.293 121.223 0.041 0.000 2.282 195 L HA 0.500 4.840 4.340 0.000 0.000 0.288 195 L C -1.959 174.935 176.870 0.041 0.000 1.033 195 L CA -1.631 53.242 54.840 0.054 0.000 0.807 195 L CB 1.674 43.753 42.059 0.032 0.000 1.209 195 L HN 0.395 nan 8.230 nan 0.000 0.423 196 P HA 0.263 nan 4.420 nan 0.000 0.282 196 P C -1.083 176.402 177.300 0.308 0.000 1.259 196 P CA -0.676 62.571 63.100 0.245 0.000 0.826 196 P CB 1.405 33.320 31.700 0.359 0.000 1.064 197 D N 0.647 121.347 120.400 0.500 0.000 2.360 197 D HA 0.105 4.745 4.640 0.000 0.000 0.242 197 D C 0.334 176.827 176.300 0.322 0.000 1.184 197 D CA 0.224 54.425 54.000 0.335 0.000 0.930 197 D CB 0.086 41.094 40.800 0.347 0.000 1.161 197 D HN 0.251 nan 8.370 nan 0.000 0.447 198 N N 1.612 120.458 118.700 0.243 0.000 2.458 198 N HA 0.084 4.825 4.740 0.000 0.000 0.258 198 N C 0.197 175.885 175.510 0.297 0.000 1.219 198 N CA 0.381 53.571 53.050 0.233 0.000 0.902 198 N CB 0.314 38.907 38.487 0.177 0.000 1.076 198 N HN 0.496 nan 8.380 nan 0.000 0.455 199 H N -0.869 118.277 119.070 0.125 0.000 2.883 199 H HA 0.391 4.947 4.556 0.000 0.000 0.277 199 H C -1.309 174.093 175.328 0.124 0.000 1.451 199 H CA -0.834 55.257 56.048 0.071 0.000 1.157 199 H CB 0.698 30.407 29.762 -0.089 0.000 1.851 199 H HN 0.541 nan 8.280 nan 0.000 0.566 200 Y N -0.473 119.735 120.300 -0.154 0.000 2.644 200 Y HA 0.726 5.276 4.550 0.000 0.000 0.338 200 Y C -1.728 174.024 175.900 -0.246 0.000 1.119 200 Y CA -1.469 56.404 58.100 -0.378 0.000 1.060 200 Y CB 1.629 39.663 38.460 -0.711 0.000 1.294 200 Y HN 0.499 nan 8.280 nan 0.000 0.472 201 L N 2.441 123.584 121.223 -0.133 0.000 2.333 201 L HA 0.532 4.873 4.340 0.000 0.000 0.280 201 L C -0.246 176.596 176.870 -0.047 0.000 1.004 201 L CA -0.974 53.773 54.840 -0.155 0.000 0.820 201 L CB 2.036 44.008 42.059 -0.145 0.000 1.247 201 L HN 0.792 nan 8.230 nan 0.000 0.416 202 S N 1.895 117.578 115.700 -0.027 0.000 2.475 202 S HA 0.606 5.076 4.470 0.000 0.000 0.281 202 S C -0.126 174.477 174.600 0.004 0.000 1.198 202 S CA -0.423 57.795 58.200 0.031 0.000 1.063 202 S CB 0.670 63.905 63.200 0.059 0.000 0.972 202 S HN 0.687 nan 8.310 nan 0.000 0.486 203 T N 2.739 117.305 114.554 0.020 0.000 2.863 203 T HA 0.659 5.009 4.350 0.000 0.000 0.285 203 T C -0.996 173.761 174.700 0.096 0.000 1.009 203 T CA -0.835 61.294 62.100 0.048 0.000 0.989 203 T CB 1.496 70.377 68.868 0.022 0.000 1.004 203 T HN 0.643 nan 8.240 nan 0.000 0.455 204 Q N 1.043 120.922 119.800 0.131 0.000 2.315 204 Q HA 0.625 4.965 4.340 0.000 0.000 0.273 204 Q C -1.484 174.605 176.000 0.148 0.000 1.053 204 Q CA -0.937 54.957 55.803 0.152 0.000 0.817 204 Q CB 2.812 31.643 28.738 0.156 0.000 1.326 204 Q HN 0.828 nan 8.270 nan 0.000 0.423 205 S N 0.781 116.562 115.700 0.135 0.000 2.547 205 S HA 0.791 5.261 4.470 0.000 0.000 0.281 205 S C -1.344 173.286 174.600 0.049 0.000 1.118 205 S CA -0.771 57.449 58.200 0.032 0.000 0.947 205 S CB 1.838 64.942 63.200 -0.159 0.000 1.053 205 S HN 0.639 nan 8.310 nan 0.000 0.482 206 A N 3.411 126.236 122.820 0.009 0.000 2.304 206 A HA 0.758 5.078 4.320 0.000 0.000 0.314 206 A C -0.720 176.838 177.584 -0.042 0.000 1.187 206 A CA -0.636 51.408 52.037 0.012 0.000 0.810 206 A CB 0.424 19.447 19.000 0.038 0.000 1.183 206 A HN 0.794 nan 8.150 nan 0.000 0.487 207 L N 2.608 123.776 121.223 -0.091 0.000 2.307 207 L HA 0.713 5.053 4.340 0.000 0.000 0.282 207 L C 0.550 177.405 176.870 -0.025 0.000 1.051 207 L CA -0.299 54.420 54.840 -0.201 0.000 0.804 207 L CB 1.609 43.280 42.059 -0.646 0.000 1.197 207 L HN 0.938 nan 8.230 nan 0.000 0.431 208 S N 1.846 117.611 115.700 0.108 0.000 2.752 208 S HA 0.678 5.148 4.470 0.000 0.000 0.284 208 S C -1.311 173.372 174.600 0.137 0.000 1.189 208 S CA -1.121 57.193 58.200 0.190 0.000 0.835 208 S CB 2.611 65.860 63.200 0.083 0.000 1.192 208 S HN 0.370 nan 8.310 nan 0.000 0.506 209 K N 0.953 121.392 120.400 0.065 0.000 2.318 209 K HA 0.503 4.823 4.320 0.000 0.000 0.249 209 K C -1.647 175.055 176.600 0.170 0.000 0.942 209 K CA -0.538 55.768 56.287 0.032 0.000 0.808 209 K CB 1.745 34.225 32.500 -0.034 0.000 1.189 209 K HN 0.806 nan 8.250 nan 0.000 0.428 210 D N 3.301 123.939 120.400 0.396 0.000 2.316 210 D HA 0.133 4.773 4.640 0.000 0.000 0.245 210 D C -1.426 174.910 176.300 0.061 0.000 1.171 210 D CA -2.017 52.060 54.000 0.128 0.000 0.856 210 D CB 1.194 41.990 40.800 -0.006 0.000 1.090 210 D HN 0.086 nan 8.370 nan 0.000 0.476 211 P HA -0.089 nan 4.420 nan 0.000 0.222 211 P C 0.027 177.313 177.300 -0.024 0.000 1.147 211 P CA 0.920 64.025 63.100 0.009 0.000 0.790 211 P CB 0.213 31.916 31.700 0.005 0.000 0.780 212 N N -0.658 118.011 118.700 -0.052 0.000 2.268 212 N HA 0.046 4.786 4.740 0.000 0.000 0.204 212 N C 0.085 175.525 175.510 -0.116 0.000 1.124 212 N CA -0.154 52.855 53.050 -0.068 0.000 0.838 212 N CB 0.053 38.505 38.487 -0.058 0.000 0.994 212 N HN 0.043 nan 8.380 nan 0.000 0.489 213 E N 1.016 121.099 120.200 -0.195 0.000 2.109 213 E HA 0.185 4.536 4.350 0.000 0.000 0.278 213 E C 0.092 176.550 176.600 -0.236 0.000 0.954 213 E CA -0.220 55.982 56.400 -0.329 0.000 0.779 213 E CB 0.866 30.086 29.700 -0.800 0.000 1.093 213 E HN -0.048 nan 8.360 nan 0.000 0.401 214 K N 2.533 122.853 120.400 -0.132 0.000 2.314 214 K HA 0.162 4.483 4.320 0.000 0.000 0.198 214 K C 0.217 176.810 176.600 -0.012 0.000 1.045 214 K CA 0.264 56.520 56.287 -0.052 0.000 0.988 214 K CB 0.276 32.757 32.500 -0.032 0.000 0.783 214 K HN 0.295 nan 8.250 nan 0.000 0.484 215 R N 1.201 121.683 120.500 -0.030 0.000 2.615 215 R HA 0.065 4.405 4.340 0.000 0.000 0.270 215 R C -0.315 176.100 176.300 0.191 0.000 1.081 215 R CA -0.447 55.690 56.100 0.062 0.000 1.154 215 R CB 0.315 30.648 30.300 0.056 0.000 1.063 215 R HN -0.056 nan 8.270 nan 0.000 0.519 216 D N 1.848 122.404 120.400 0.260 0.000 2.401 216 D HA 0.012 4.652 4.640 0.000 0.000 0.254 216 D C -0.549 176.082 176.300 0.552 0.000 1.192 216 D CA 0.548 54.794 54.000 0.409 0.000 0.885 216 D CB 0.284 41.308 40.800 0.374 0.000 1.147 216 D HN 0.527 nan 8.370 nan 0.000 0.478 217 H N 1.573 120.706 119.070 0.105 0.000 2.933 217 H HA 0.576 5.132 4.556 0.000 0.000 0.310 217 H C -1.565 173.209 175.328 -0.924 0.000 1.351 217 H CA -1.188 54.679 56.048 -0.301 0.000 1.137 217 H CB 0.926 30.598 29.762 -0.150 0.000 1.853 217 H HN 0.420 nan 8.280 nan 0.000 0.539 218 M N 1.878 120.874 119.600 -1.006 0.000 2.322 218 M HA 0.467 4.947 4.480 0.000 0.000 0.286 218 M C -2.129 174.049 176.300 -0.202 0.000 1.111 218 M CA -0.713 54.162 55.300 -0.709 0.000 0.941 218 M CB 2.151 34.279 32.600 -0.788 0.000 1.671 218 M HN 0.362 nan 8.290 nan 0.000 0.470 219 V N 4.955 124.812 119.914 -0.095 0.000 2.427 219 V HA 0.645 4.765 4.120 0.000 0.000 0.286 219 V C -0.974 175.114 176.094 -0.009 0.000 1.034 219 V CA -0.689 61.592 62.300 -0.032 0.000 0.893 219 V CB 1.579 33.399 31.823 -0.006 0.000 0.982 219 V HN 0.773 nan 8.190 nan 0.000 0.452 220 L N 6.082 127.302 121.223 -0.005 0.000 2.409 220 L HA 0.712 5.053 4.340 0.000 0.000 0.272 220 L C -1.405 175.434 176.870 -0.050 0.000 0.980 220 L CA -0.375 54.472 54.840 0.011 0.000 0.826 220 L CB 1.709 43.864 42.059 0.159 0.000 1.268 220 L HN 0.548 nan 8.230 nan 0.000 0.407 221 L N 4.006 125.186 121.223 -0.070 0.000 2.362 221 L HA 0.719 5.059 4.340 0.000 0.000 0.275 221 L C -0.751 176.039 176.870 -0.134 0.000 0.998 221 L CA 0.004 54.766 54.840 -0.130 0.000 0.820 221 L CB 1.830 43.820 42.059 -0.115 0.000 1.270 221 L HN 0.693 nan 8.230 nan 0.000 0.415 222 E N 3.924 123.998 120.200 -0.210 0.000 2.288 222 E HA 0.646 4.996 4.350 0.000 0.000 0.268 222 E C -1.592 174.848 176.600 -0.267 0.000 0.885 222 E CA -0.450 55.868 56.400 -0.136 0.000 0.767 222 E CB 2.569 32.228 29.700 -0.069 0.000 1.220 222 E HN 0.403 nan 8.360 nan 0.000 0.427 223 F N 0.300 120.258 119.950 0.012 0.000 2.529 223 F HA 0.661 5.189 4.527 0.000 0.000 0.320 223 F C -0.397 175.408 175.800 0.008 0.000 1.118 223 F CA -0.801 57.212 58.000 0.022 0.000 0.915 223 F CB 2.155 41.169 39.000 0.023 0.000 1.161 223 F HN 0.250 nan 8.300 nan 0.000 0.445 224 V N 2.215 122.240 119.914 0.186 0.000 2.638 224 V HA 0.657 4.777 4.120 0.000 0.000 0.306 224 V C -0.705 175.411 176.094 0.036 0.000 1.052 224 V CA -0.643 61.699 62.300 0.070 0.000 0.885 224 V CB 2.221 34.050 31.823 0.010 0.000 0.999 224 V HN 0.776 nan 8.190 nan 0.000 0.424 225 T N 3.366 117.896 114.554 -0.040 0.000 2.928 225 T HA 0.702 5.053 4.350 0.000 0.000 0.296 225 T C -0.022 174.525 174.700 -0.255 0.000 1.000 225 T CA -0.276 61.755 62.100 -0.115 0.000 0.989 225 T CB 1.779 70.606 68.868 -0.068 0.000 1.005 225 T HN 0.993 nan 8.240 nan 0.000 0.442 226 A N 2.360 124.914 122.820 -0.444 0.000 2.351 226 A HA 0.909 5.230 4.320 0.000 0.000 0.257 226 A C 0.274 177.554 177.584 -0.506 0.000 1.087 226 A CA -0.277 51.398 52.037 -0.604 0.000 0.798 226 A CB 0.196 18.433 19.000 -1.273 0.000 1.033 226 A HN 1.260 nan 8.150 nan 0.000 0.488 227 A N -0.570 121.881 122.820 -0.615 0.000 2.581 227 A HA 0.783 5.103 4.320 0.000 0.000 0.290 227 A C 0.504 177.705 177.584 -0.639 0.000 1.119 227 A CA 0.022 51.690 52.037 -0.615 0.000 0.670 227 A CB 0.375 18.955 19.000 -0.701 0.000 1.280 227 A HN 2.635 nan 8.150 nan 0.000 0.425 228 G N -1.221 107.397 108.800 -0.303 0.000 2.184 228 G HA2 -0.080 3.880 3.960 0.000 0.000 0.206 228 G HA3 -0.080 3.880 3.960 0.000 0.000 0.206 228 G C -0.130 174.779 174.900 0.014 0.000 0.995 228 G CA 0.199 45.275 45.100 -0.040 0.000 0.651 228 G HN 1.037 nan 8.290 nan 0.000 0.511 229 I N 1.529 122.049 120.570 -0.082 0.000 2.498 229 I HA 0.511 4.681 4.170 0.000 0.000 0.290 229 I C 1.008 177.113 176.117 -0.019 0.000 1.032 229 I CA -0.035 61.179 61.300 -0.142 0.000 1.073 229 I CB 2.296 40.007 38.000 -0.482 0.000 1.251 229 I HN 0.179 nan 8.210 nan 0.000 0.426 230 T N 0.202 114.773 114.554 0.029 0.000 3.111 230 T HA 0.206 4.556 4.350 0.000 0.000 0.284 230 T C 0.368 175.114 174.700 0.078 0.000 0.983 230 T CA -0.305 61.843 62.100 0.080 0.000 0.900 230 T CB -0.340 68.556 68.868 0.048 0.000 1.132 230 T HN 0.623 nan 8.240 nan 0.000 0.531 231 H N 0.000 119.112 119.070 0.070 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.087 56.048 0.066 0.000 1.023 231 H CB 0.000 29.793 29.762 0.052 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496