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 1qyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPIcEVSKVA SHLEVNcDKR NLTALPPDLP KDTTILHLSE NLLYTFSLAT DATA SEQUENCE LMPYTRLTQL NLDRAELTKL QVDGTLPVLG TLDLSHNQLQ SLPLLGQTLP DATA SEQUENCE ALTVLDVSFN RLTSLPLGAL RGLGELQELY LKGNELKTLP PGLLTPTPKL DATA SEQUENCE EKLSLANNNL TELPAGLLNG LENLDTLLLQ ENSLYTIPKG FFGSHLLPFA DATA SEQUENCE FLHGNPWLcN cEILYFRRWL QDNAENVYVW KQGVDVKAMT SNVASVQcDN DATA SEQUENCE SDKFPVYKYP GKGcPT 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.336 175.328 0.013 0.000 0.993 1 H CA 0.000 56.061 56.048 0.021 0.000 1.023 1 H CB 0.000 29.775 29.762 0.022 0.000 1.292 2 P HA 0.358 nan 4.420 nan 0.000 0.223 2 P C -0.081 177.250 177.300 0.052 0.000 1.878 2 P CA 0.155 63.307 63.100 0.088 0.000 1.038 2 P CB 0.130 31.872 31.700 0.070 0.000 1.774 3 I N -1.497 119.096 120.570 0.039 0.000 4.193 3 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 3 I C 0.903 177.026 176.117 0.010 0.000 1.175 3 I CA 0.631 61.944 61.300 0.023 0.000 1.320 3 I CB -0.209 37.804 38.000 0.021 0.000 1.523 3 I HN 0.044 nan 8.210 nan 0.000 0.450 4 c N 0.553 119.154 118.600 0.001 0.000 2.505 4 c HA 0.610 5.180 4.570 -0.000 0.000 0.358 4 c C 0.383 174.468 174.090 -0.009 0.000 1.226 4 c CA -0.608 55.715 56.329 -0.010 0.000 1.900 4 c CB 1.386 43.882 42.510 -0.024 0.000 2.306 4 c HN 0.304 nan 8.230 nan 0.000 0.512 5 E N 0.890 121.084 120.200 -0.010 0.000 2.166 5 E HA 0.355 4.705 4.350 -0.000 0.000 0.279 5 E C -0.858 175.729 176.600 -0.022 0.000 1.095 5 E CA 0.077 56.473 56.400 -0.007 0.000 0.888 5 E CB 0.231 29.925 29.700 -0.010 0.000 1.041 5 E HN 0.420 nan 8.360 nan 0.000 0.414 6 V N 5.102 124.998 119.914 -0.029 0.000 2.406 6 V HA 0.236 4.356 4.120 -0.000 0.000 0.272 6 V C 0.442 176.513 176.094 -0.038 0.000 1.043 6 V CA -0.451 61.800 62.300 -0.081 0.000 0.915 6 V CB 1.179 32.871 31.823 -0.218 0.000 0.988 6 V HN 0.725 nan 8.190 nan 0.000 0.466 7 S N 4.006 119.678 115.700 -0.047 0.000 2.607 7 S HA 0.528 4.998 4.470 -0.000 0.000 0.272 7 S C 0.487 175.063 174.600 -0.039 0.000 1.166 7 S CA -0.630 57.550 58.200 -0.034 0.000 1.021 7 S CB 1.386 64.560 63.200 -0.044 0.000 1.113 7 S HN 0.792 nan 8.310 nan 0.000 0.531 8 K N -0.629 119.746 120.400 -0.042 0.000 2.774 8 K HA 0.350 4.670 4.320 -0.000 0.000 0.242 8 K C -0.630 175.930 176.600 -0.067 0.000 1.832 8 K CA -0.058 56.210 56.287 -0.031 0.000 1.017 8 K CB -0.581 31.927 32.500 0.013 0.000 2.161 8 K HN 0.304 nan 8.250 nan 0.000 0.378 9 V N 2.636 122.527 119.914 -0.037 0.000 4.034 9 V HA -0.189 3.931 4.120 -0.000 0.000 0.509 9 V C -0.470 175.623 176.094 -0.002 0.000 0.683 9 V CA 0.348 62.632 62.300 -0.027 0.000 1.996 9 V CB -1.273 30.521 31.823 -0.047 0.000 2.378 9 V HN 0.707 nan 8.190 nan 0.000 0.510 10 A N 4.844 127.697 122.820 0.055 0.000 1.463 10 A HA 0.028 4.348 4.320 -0.000 0.000 0.231 10 A C 1.528 179.224 177.584 0.186 0.000 1.159 10 A CA 2.143 54.245 52.037 0.109 0.000 0.916 10 A CB -1.241 17.836 19.000 0.129 0.000 1.047 10 A HN 2.816 nan 8.150 nan 0.000 0.190 11 S N 0.694 116.470 115.700 0.126 0.000 4.158 11 S HA -0.365 4.105 4.470 -0.000 0.000 0.538 11 S C 0.743 175.437 174.600 0.157 0.000 1.794 11 S CA 2.140 60.422 58.200 0.137 0.000 4.172 11 S CB -1.309 61.971 63.200 0.134 0.000 0.768 11 S HN 2.584 nan 8.310 nan 0.000 0.455 12 H N 5.385 124.465 119.070 0.017 0.000 3.254 12 H HA 0.243 4.799 4.556 0.000 0.000 0.253 12 H C 0.369 175.701 175.328 0.007 0.000 0.853 12 H CA 0.460 56.515 56.048 0.012 0.000 1.404 12 H CB -0.998 28.770 29.762 0.009 0.000 1.483 12 H HN 0.583 nan 8.280 nan 0.000 0.522 13 L N 0.980 122.159 121.223 -0.073 0.000 2.399 13 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 13 L C 0.103 176.893 176.870 -0.134 0.000 1.089 13 L CA -0.787 53.974 54.840 -0.131 0.000 0.802 13 L CB 0.986 42.998 42.059 -0.078 0.000 1.180 13 L HN 0.715 nan 8.230 nan 0.000 0.454 14 E N 1.315 121.436 120.200 -0.130 0.000 2.165 14 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 14 E C -1.651 174.909 176.600 -0.066 0.000 0.889 14 E CA -0.681 55.663 56.400 -0.094 0.000 0.756 14 E CB 2.123 31.789 29.700 -0.057 0.000 1.131 14 E HN 0.592 nan 8.360 nan 0.000 0.411 15 V N 4.987 124.853 119.914 -0.080 0.000 2.370 15 V HA 0.254 4.374 4.120 -0.000 0.000 0.283 15 V C 0.020 176.114 176.094 -0.000 0.000 1.023 15 V CA -0.991 61.268 62.300 -0.068 0.000 0.857 15 V CB 1.383 33.136 31.823 -0.118 0.000 0.985 15 V HN 0.615 nan 8.190 nan 0.000 0.443 16 N N 3.762 122.482 118.700 0.033 0.000 2.485 16 N HA 0.219 4.959 4.740 -0.000 0.000 0.243 16 N C -0.404 175.113 175.510 0.012 0.000 0.987 16 N CA -0.289 52.802 53.050 0.068 0.000 0.940 16 N CB 1.411 39.915 38.487 0.027 0.000 1.122 16 N HN 0.714 nan 8.380 nan 0.000 0.509 17 c N 2.690 121.296 118.600 0.010 0.000 2.557 17 c HA 0.328 4.898 4.570 -0.000 0.000 0.281 17 c C 0.032 174.109 174.090 -0.022 0.000 1.490 17 c CA -0.746 55.573 56.329 -0.017 0.000 1.771 17 c CB -1.641 40.850 42.510 -0.033 0.000 2.887 17 c HN 0.601 nan 8.230 nan 0.000 0.527 18 D N 0.742 121.129 120.400 -0.021 0.000 2.354 18 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 18 D C 0.655 176.930 176.300 -0.043 0.000 1.138 18 D CA 0.182 54.159 54.000 -0.039 0.000 0.958 18 D CB 0.398 41.165 40.800 -0.055 0.000 1.144 18 D HN -0.018 nan 8.370 nan 0.000 0.458 19 K N 0.333 120.704 120.400 -0.049 0.000 3.356 19 K HA -0.252 4.068 4.320 -0.000 0.000 0.270 19 K C -0.569 176.010 176.600 -0.035 0.000 0.901 19 K CA 0.630 56.890 56.287 -0.045 0.000 0.688 19 K CB -0.798 31.674 32.500 -0.047 0.000 1.460 19 K HN 0.460 nan 8.250 nan 0.000 0.458 20 R N 0.735 121.215 120.500 -0.033 0.000 2.668 20 R HA 0.212 4.552 4.340 -0.000 0.000 0.435 20 R C -0.148 176.140 176.300 -0.018 0.000 1.059 20 R CA -0.083 56.003 56.100 -0.022 0.000 1.073 20 R CB 0.297 30.586 30.300 -0.018 0.000 1.401 20 R HN 0.361 nan 8.270 nan 0.000 0.590 21 N N 1.000 119.686 118.700 -0.024 0.000 2.666 21 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 21 N C -0.324 175.178 175.510 -0.013 0.000 1.118 21 N CA 1.002 54.041 53.050 -0.019 0.000 0.722 21 N CB -0.960 37.523 38.487 -0.005 0.000 1.050 21 N HN 0.382 nan 8.380 nan 0.000 0.550 22 L N 0.559 121.771 121.223 -0.019 0.000 2.426 22 L HA 0.078 4.418 4.340 -0.000 0.000 0.271 22 L C 1.951 178.818 176.870 -0.004 0.000 1.169 22 L CA 0.565 55.403 54.840 -0.004 0.000 0.836 22 L CB 0.700 42.758 42.059 -0.003 0.000 1.112 22 L HN 0.199 nan 8.230 nan 0.000 0.465 23 T N -1.510 113.061 114.554 0.028 0.000 3.044 23 T HA 0.591 4.941 4.350 -0.000 0.000 0.260 23 T C 0.123 174.877 174.700 0.091 0.000 1.019 23 T CA 0.227 62.355 62.100 0.046 0.000 0.921 23 T CB 0.489 69.396 68.868 0.064 0.000 1.053 23 T HN 0.727 nan 8.240 nan 0.000 0.533 24 A N 0.466 123.348 122.820 0.102 0.000 2.522 24 A HA 0.589 4.909 4.320 -0.000 0.000 0.291 24 A C -1.577 176.098 177.584 0.150 0.000 1.039 24 A CA -1.039 51.093 52.037 0.157 0.000 0.643 24 A CB -0.025 19.025 19.000 0.084 0.000 1.310 24 A HN 0.293 nan 8.150 nan 0.000 0.436 25 L N 1.469 122.812 121.223 0.201 0.000 2.601 25 L HA 0.314 4.654 4.340 -0.000 0.000 0.277 25 L C -2.082 174.831 176.870 0.073 0.000 1.219 25 L CA -0.202 54.724 54.840 0.145 0.000 0.915 25 L CB -0.189 41.957 42.059 0.144 0.000 1.160 25 L HN 0.440 nan 8.230 nan 0.000 0.494 26 P HA 0.207 nan 4.420 nan 0.000 0.276 26 P C -2.040 175.292 177.300 0.054 0.000 1.243 26 P CA -1.014 62.107 63.100 0.035 0.000 0.768 26 P CB 0.552 32.261 31.700 0.014 0.000 0.856 27 P HA -0.187 nan 4.420 nan 0.000 0.217 27 P C 0.456 177.817 177.300 0.103 0.000 1.148 27 P CA 1.472 64.622 63.100 0.083 0.000 0.828 27 P CB 0.093 31.828 31.700 0.059 0.000 0.783 28 D N -1.236 119.215 120.400 0.085 0.000 2.722 28 D HA 0.117 4.757 4.640 -0.000 0.000 0.239 28 D C -0.237 176.125 176.300 0.103 0.000 1.249 28 D CA -0.176 53.882 54.000 0.096 0.000 0.830 28 D CB -0.822 40.024 40.800 0.078 0.000 1.025 28 D HN -0.009 nan 8.370 nan 0.000 0.486 29 L N 1.943 123.237 121.223 0.119 0.000 2.367 29 L HA 0.312 4.652 4.340 -0.000 0.000 0.275 29 L C -1.605 175.381 176.870 0.193 0.000 1.129 29 L CA -1.691 53.187 54.840 0.062 0.000 0.839 29 L CB 0.596 42.580 42.059 -0.124 0.000 1.133 29 L HN 0.115 nan 8.230 nan 0.000 0.453 30 P HA -0.087 nan 4.420 nan 0.000 0.265 30 P C -0.087 177.373 177.300 0.266 0.000 1.187 30 P CA 0.080 63.254 63.100 0.123 0.000 0.766 30 P CB 0.904 32.580 31.700 -0.041 0.000 0.820 31 K N 2.135 122.644 120.400 0.182 0.000 2.025 31 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 31 K C 1.008 177.689 176.600 0.136 0.000 1.049 31 K CA 1.484 57.829 56.287 0.095 0.000 0.933 31 K CB -0.144 32.334 32.500 -0.036 0.000 0.714 31 K HN 0.577 nan 8.250 nan 0.000 0.438 32 D N 1.116 121.578 120.400 0.103 0.000 3.008 32 D HA -0.022 4.618 4.640 -0.000 0.000 0.242 32 D C -0.574 175.786 176.300 0.099 0.000 1.222 32 D CA 0.072 54.126 54.000 0.090 0.000 0.883 32 D CB -0.194 40.645 40.800 0.065 0.000 1.110 32 D HN -0.127 nan 8.370 nan 0.000 0.455 33 T N 0.107 114.748 114.554 0.146 0.000 2.913 33 T HA 0.217 4.567 4.350 -0.000 0.000 0.297 33 T C 1.562 176.301 174.700 0.065 0.000 1.029 33 T CA 0.231 62.378 62.100 0.078 0.000 1.104 33 T CB 1.626 70.524 68.868 0.050 0.000 0.964 33 T HN 0.432 nan 8.240 nan 0.000 0.532 34 T N -0.404 114.163 114.554 0.022 0.000 3.075 34 T HA 0.377 4.727 4.350 -0.000 0.000 0.251 34 T C 0.466 175.157 174.700 -0.015 0.000 0.979 34 T CA -0.108 62.014 62.100 0.037 0.000 1.033 34 T CB 0.188 69.119 68.868 0.105 0.000 1.104 34 T HN 0.475 nan 8.240 nan 0.000 0.473 35 I N 1.904 122.429 120.570 -0.074 0.000 2.498 35 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 35 I C -1.707 174.257 176.117 -0.255 0.000 1.032 35 I CA -1.328 59.873 61.300 -0.164 0.000 1.073 35 I CB 2.446 40.343 38.000 -0.172 0.000 1.251 35 I HN 0.092 nan 8.210 nan 0.000 0.426 36 L N 6.556 127.589 121.223 -0.318 0.000 2.376 36 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 36 L C -0.908 175.738 176.870 -0.373 0.000 0.987 36 L CA -0.209 54.449 54.840 -0.302 0.000 0.828 36 L CB 1.031 42.958 42.059 -0.221 0.000 1.249 36 L HN 0.434 nan 8.230 nan 0.000 0.409 37 H N 7.025 126.038 119.070 -0.095 0.000 2.519 37 H HA 0.457 5.013 4.556 -0.000 0.000 0.316 37 H C -0.311 174.953 175.328 -0.107 0.000 1.065 37 H CA -0.224 55.769 56.048 -0.092 0.000 1.264 37 H CB 2.024 31.740 29.762 -0.076 0.000 1.413 37 H HN 0.622 nan 8.280 nan 0.000 0.465 38 L N 2.449 123.659 121.223 -0.022 0.000 3.393 38 L HA 0.140 4.480 4.340 -0.000 0.000 0.319 38 L C 0.089 176.905 176.870 -0.090 0.000 1.309 38 L CA -0.036 54.753 54.840 -0.085 0.000 0.962 38 L CB 0.545 42.497 42.059 -0.178 0.000 1.391 38 L HN 0.325 nan 8.230 nan 0.000 0.607 39 S N 0.257 115.929 115.700 -0.046 0.000 2.617 39 S HA 0.248 4.718 4.470 -0.000 0.000 0.269 39 S C 0.384 174.944 174.600 -0.067 0.000 1.292 39 S CA -0.476 57.690 58.200 -0.057 0.000 1.010 39 S CB 0.893 64.072 63.200 -0.036 0.000 0.944 39 S HN 0.317 nan 8.310 nan 0.000 0.536 40 E N 0.661 120.817 120.200 -0.074 0.000 2.287 40 E HA -0.177 4.173 4.350 -0.000 0.000 0.229 40 E C -0.752 175.801 176.600 -0.079 0.000 1.194 40 E CA 0.455 56.810 56.400 -0.075 0.000 0.704 40 E CB -1.718 27.940 29.700 -0.070 0.000 1.216 40 E HN 0.535 nan 8.360 nan 0.000 0.381 41 N N -0.184 118.456 118.700 -0.100 0.000 2.761 41 N HA 0.498 5.238 4.740 -0.000 0.000 0.283 41 N C 0.054 175.462 175.510 -0.170 0.000 1.377 41 N CA -0.715 52.271 53.050 -0.108 0.000 0.791 41 N CB 0.895 39.326 38.487 -0.094 0.000 1.540 41 N HN -0.017 nan 8.380 nan 0.000 0.539 42 L N 1.921 123.030 121.223 -0.191 0.000 2.556 42 L HA 0.412 4.752 4.340 -0.000 0.000 0.245 42 L C -0.009 176.650 176.870 -0.352 0.000 1.174 42 L CA -0.064 54.543 54.840 -0.388 0.000 1.117 42 L CB -0.110 41.770 42.059 -0.299 0.000 1.409 42 L HN 0.207 nan 8.230 nan 0.000 0.411 43 L N 0.924 121.976 121.223 -0.284 0.000 2.923 43 L HA 0.170 4.510 4.340 -0.000 0.000 0.231 43 L C 0.891 177.730 176.870 -0.051 0.000 1.300 43 L CA -0.326 54.464 54.840 -0.084 0.000 1.184 43 L CB -0.496 41.537 42.059 -0.043 0.000 1.511 43 L HN 0.465 nan 8.230 nan 0.000 0.448 44 Y N -0.376 119.965 120.300 0.069 0.000 2.283 44 Y HA -0.213 4.337 4.550 -0.000 0.000 0.285 44 Y C 1.610 177.554 175.900 0.074 0.000 1.176 44 Y CA 1.142 59.277 58.100 0.058 0.000 1.229 44 Y CB 0.096 38.582 38.460 0.044 0.000 0.975 44 Y HN 0.360 nan 8.280 nan 0.000 0.537 45 T N -0.888 113.803 114.554 0.228 0.000 2.916 45 T HA 0.493 4.843 4.350 -0.000 0.000 0.298 45 T C -1.842 172.995 174.700 0.229 0.000 1.031 45 T CA -0.558 61.653 62.100 0.184 0.000 0.993 45 T CB 0.773 69.722 68.868 0.134 0.000 1.045 45 T HN -0.046 nan 8.240 nan 0.000 0.454 46 F N 2.956 122.925 119.950 0.032 0.000 2.596 46 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 46 F C -0.605 175.206 175.800 0.019 0.000 1.116 46 F CA -0.611 57.401 58.000 0.019 0.000 0.957 46 F CB 2.258 41.262 39.000 0.007 0.000 1.250 46 F HN 0.460 nan 8.300 nan 0.000 0.444 47 S N 6.409 121.719 115.700 -0.649 0.000 2.498 47 S HA 0.373 4.843 4.470 -0.000 0.000 0.324 47 S C 1.065 175.448 174.600 -0.361 0.000 1.071 47 S CA -0.651 57.336 58.200 -0.355 0.000 1.113 47 S CB 0.452 63.493 63.200 -0.265 0.000 0.976 47 S HN 0.810 nan 8.310 nan 0.000 0.462 48 L N 4.026 125.222 121.223 -0.045 0.000 2.197 48 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 48 L C 2.786 179.662 176.870 0.010 0.000 1.095 48 L CA 1.638 56.521 54.840 0.073 0.000 0.764 48 L CB -0.701 41.416 42.059 0.096 0.000 0.897 48 L HN 0.825 nan 8.230 nan 0.000 0.436 49 A N 0.195 122.988 122.820 -0.045 0.000 1.933 49 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 49 A C 2.325 179.891 177.584 -0.030 0.000 1.175 49 A CA 2.099 54.118 52.037 -0.031 0.000 0.628 49 A CB -0.974 18.001 19.000 -0.042 0.000 0.814 49 A HN 0.535 nan 8.150 nan 0.000 0.444 50 T N -2.022 112.474 114.554 -0.096 0.000 3.118 50 T HA 0.041 4.391 4.350 -0.000 0.000 0.269 50 T C 1.172 175.921 174.700 0.083 0.000 1.166 50 T CA 1.322 63.390 62.100 -0.053 0.000 1.073 50 T CB -0.469 68.300 68.868 -0.165 0.000 0.884 50 T HN 0.343 nan 8.240 nan 0.000 0.550 51 L N -0.933 120.358 121.223 0.113 0.000 2.693 51 L HA 0.425 4.764 4.340 -0.000 0.000 0.235 51 L C 2.471 179.463 176.870 0.204 0.000 1.127 51 L CA -0.159 54.825 54.840 0.240 0.000 0.914 51 L CB -0.350 41.828 42.059 0.199 0.000 1.193 51 L HN 0.239 nan 8.230 nan 0.000 0.502 52 M N 1.113 120.771 119.600 0.097 0.000 2.124 52 M HA -0.244 4.236 4.480 -0.000 0.000 0.253 52 M C -0.539 175.766 176.300 0.009 0.000 1.077 52 M CA 2.587 57.913 55.300 0.043 0.000 1.085 52 M CB -0.730 31.877 32.600 0.012 0.000 1.320 52 M HN 0.068 nan 8.290 nan 0.000 0.404 53 P HA -0.138 nan 4.420 nan 0.000 0.216 53 P C -0.340 176.735 177.300 -0.374 0.000 1.150 53 P CA 1.240 64.188 63.100 -0.254 0.000 0.837 53 P CB -0.215 31.236 31.700 -0.415 0.000 0.786 54 Y N 0.244 120.552 120.300 0.014 0.000 2.570 54 Y HA 0.075 4.625 4.550 -0.000 0.000 0.336 54 Y C 1.791 177.699 175.900 0.013 0.000 1.284 54 Y CA -0.056 58.052 58.100 0.013 0.000 1.761 54 Y CB -1.197 37.272 38.460 0.014 0.000 1.724 54 Y HN -0.011 nan 8.280 nan 0.000 0.455 55 T N -2.407 112.170 114.554 0.038 0.000 2.996 55 T HA -0.199 4.151 4.350 -0.000 0.000 0.271 55 T C 1.607 176.339 174.700 0.054 0.000 1.126 55 T CA 1.229 63.350 62.100 0.035 0.000 1.103 55 T CB -0.027 68.842 68.868 0.001 0.000 0.870 55 T HN 0.520 nan 8.240 nan 0.000 0.528 56 R N -0.629 119.919 120.500 0.080 0.000 2.397 56 R HA 0.412 4.752 4.340 -0.000 0.000 0.241 56 R C -0.187 176.160 176.300 0.078 0.000 0.914 56 R CA -0.467 55.676 56.100 0.073 0.000 1.071 56 R CB 0.131 30.475 30.300 0.074 0.000 1.116 56 R HN 0.303 nan 8.270 nan 0.000 0.524 57 L N 1.565 122.845 121.223 0.096 0.000 2.433 57 L HA 0.040 4.380 4.340 -0.000 0.000 0.275 57 L C 1.120 178.015 176.870 0.042 0.000 1.128 57 L CA 0.917 55.798 54.840 0.067 0.000 0.875 57 L CB 1.172 43.284 42.059 0.087 0.000 1.171 57 L HN 0.133 nan 8.230 nan 0.000 0.463 58 T N 0.692 115.261 114.554 0.025 0.000 2.978 58 T HA 0.218 4.568 4.350 -0.000 0.000 0.248 58 T C 0.609 175.311 174.700 0.003 0.000 1.018 58 T CA -0.015 62.097 62.100 0.020 0.000 1.026 58 T CB 0.090 68.974 68.868 0.027 0.000 1.032 58 T HN 0.562 nan 8.240 nan 0.000 0.485 59 Q N 0.709 120.494 119.800 -0.024 0.000 2.321 59 Q HA 0.675 5.015 4.340 -0.000 0.000 0.270 59 Q C -2.097 173.840 176.000 -0.105 0.000 1.032 59 Q CA -0.773 54.998 55.803 -0.054 0.000 0.784 59 Q CB 2.764 31.463 28.738 -0.066 0.000 1.264 59 Q HN 0.273 nan 8.270 nan 0.000 0.448 60 L N 3.001 124.173 121.223 -0.086 0.000 2.381 60 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 60 L C -1.329 175.475 176.870 -0.109 0.000 0.988 60 L CA -0.129 54.642 54.840 -0.116 0.000 0.824 60 L CB 1.706 43.719 42.059 -0.077 0.000 1.263 60 L HN 0.535 nan 8.230 nan 0.000 0.410 61 N N 5.887 124.508 118.700 -0.131 0.000 2.417 61 N HA 0.456 5.196 4.740 -0.000 0.000 0.274 61 N C -0.594 174.843 175.510 -0.122 0.000 0.987 61 N CA -0.313 52.695 53.050 -0.069 0.000 0.912 61 N CB 1.874 40.392 38.487 0.050 0.000 1.177 61 N HN 0.606 nan 8.380 nan 0.000 0.490 62 L N 1.390 122.538 121.223 -0.126 0.000 3.366 62 L HA 0.150 4.490 4.340 -0.000 0.000 0.304 62 L C -0.017 176.796 176.870 -0.095 0.000 1.292 62 L CA -0.452 54.276 54.840 -0.185 0.000 1.012 62 L CB 0.181 42.075 42.059 -0.275 0.000 1.414 62 L HN 0.474 nan 8.230 nan 0.000 0.603 63 D N 0.661 121.039 120.400 -0.037 0.000 2.339 63 D HA 0.117 4.757 4.640 -0.000 0.000 0.245 63 D C 0.248 176.556 176.300 0.014 0.000 1.115 63 D CA -0.445 53.569 54.000 0.023 0.000 0.917 63 D CB 0.770 41.614 40.800 0.073 0.000 1.192 63 D HN 0.044 nan 8.370 nan 0.000 0.428 64 R N 0.039 120.577 120.500 0.064 0.000 3.333 64 R HA -0.136 4.204 4.340 -0.000 0.000 0.256 64 R C -0.117 176.160 176.300 -0.038 0.000 1.010 64 R CA 0.790 56.898 56.100 0.014 0.000 0.680 64 R CB -2.114 28.153 30.300 -0.055 0.000 1.102 64 R HN 0.589 nan 8.270 nan 0.000 0.440 65 A N 0.619 123.411 122.820 -0.047 0.000 2.616 65 A HA 0.213 4.533 4.320 -0.000 0.000 0.294 65 A C 0.455 177.953 177.584 -0.143 0.000 1.091 65 A CA -0.301 51.671 52.037 -0.108 0.000 0.971 65 A CB 0.450 19.372 19.000 -0.131 0.000 1.222 65 A HN 0.325 nan 8.150 nan 0.000 0.521 66 E N -1.049 119.103 120.200 -0.080 0.000 2.494 66 E HA -0.227 4.123 4.350 -0.000 0.000 0.249 66 E C -0.113 176.479 176.600 -0.013 0.000 1.184 66 E CA 0.519 56.891 56.400 -0.047 0.000 0.727 66 E CB -1.588 28.019 29.700 -0.155 0.000 1.281 66 E HN 0.588 nan 8.360 nan 0.000 0.405 67 L N 0.181 121.403 121.223 -0.001 0.000 2.455 67 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 67 L C 1.299 178.225 176.870 0.093 0.000 1.174 67 L CA 1.222 56.086 54.840 0.041 0.000 0.869 67 L CB 0.948 43.016 42.059 0.015 0.000 1.130 67 L HN 0.021 nan 8.230 nan 0.000 0.474 68 T N 3.011 117.642 114.554 0.129 0.000 2.964 68 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 68 T C 0.056 174.811 174.700 0.091 0.000 0.982 68 T CA 0.003 62.171 62.100 0.114 0.000 0.959 68 T CB 0.210 69.161 68.868 0.138 0.000 1.141 68 T HN 0.464 nan 8.240 nan 0.000 0.494 69 K N 1.586 122.048 120.400 0.103 0.000 2.637 69 K HA 0.501 4.821 4.320 -0.000 0.000 0.248 69 K C -2.005 174.657 176.600 0.102 0.000 0.971 69 K CA -0.698 55.641 56.287 0.085 0.000 0.858 69 K CB 1.309 33.853 32.500 0.073 0.000 1.170 69 K HN -0.026 nan 8.250 nan 0.000 0.443 70 L N 4.812 126.090 121.223 0.092 0.000 2.264 70 L HA 0.298 4.638 4.340 -0.000 0.000 0.289 70 L C -0.652 176.265 176.870 0.079 0.000 1.044 70 L CA 0.113 55.022 54.840 0.116 0.000 0.807 70 L CB 1.295 43.419 42.059 0.108 0.000 1.192 70 L HN 0.553 nan 8.230 nan 0.000 0.425 71 Q N 5.019 124.858 119.800 0.066 0.000 2.256 71 Q HA 0.425 4.765 4.340 -0.000 0.000 0.254 71 Q C -0.395 175.623 176.000 0.030 0.000 0.916 71 Q CA -0.674 55.146 55.803 0.028 0.000 0.932 71 Q CB 2.086 30.820 28.738 -0.007 0.000 1.207 71 Q HN 0.577 nan 8.270 nan 0.000 0.426 72 V N -0.118 119.811 119.914 0.024 0.000 2.225 72 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 72 V C -0.358 175.743 176.094 0.012 0.000 1.067 72 V CA -0.525 61.790 62.300 0.025 0.000 0.903 72 V CB 0.271 32.111 31.823 0.028 0.000 1.136 72 V HN 0.509 nan 8.190 nan 0.000 0.456 73 D N 3.775 124.177 120.400 0.004 0.000 2.074 73 D HA 0.154 4.793 4.640 -0.000 0.000 0.221 73 D C 1.768 178.070 176.300 0.003 0.000 0.972 73 D CA 2.219 56.218 54.000 -0.002 0.000 0.901 73 D CB -0.182 40.610 40.800 -0.013 0.000 1.047 73 D HN 0.634 nan 8.370 nan 0.000 0.453 74 G N -1.436 107.366 108.800 0.004 0.000 3.348 74 G HA2 0.458 4.418 3.960 -0.000 0.000 0.180 74 G HA3 0.458 4.418 3.960 -0.000 0.000 0.180 74 G C -0.396 174.512 174.900 0.013 0.000 1.915 74 G CA 0.472 45.576 45.100 0.007 0.000 0.937 74 G HN 0.427 nan 8.290 nan 0.000 0.564 75 T N -1.916 112.648 114.554 0.016 0.000 2.900 75 T HA 0.635 4.985 4.350 -0.000 0.000 0.303 75 T C -0.933 173.783 174.700 0.028 0.000 1.142 75 T CA -0.644 61.468 62.100 0.020 0.000 1.007 75 T CB 1.801 70.678 68.868 0.015 0.000 1.156 75 T HN 0.351 nan 8.240 nan 0.000 0.490 76 L N 2.215 123.457 121.223 0.033 0.000 2.480 76 L HA 0.355 4.695 4.340 -0.000 0.000 0.253 76 L C -1.879 175.011 176.870 0.033 0.000 1.324 76 L CA -1.995 52.869 54.840 0.041 0.000 0.916 76 L CB 1.807 43.899 42.059 0.055 0.000 1.160 76 L HN 0.490 nan 8.230 nan 0.000 0.503 77 P HA -0.157 nan 4.420 nan 0.000 0.226 77 P C 1.063 178.376 177.300 0.021 0.000 1.146 77 P CA 0.941 64.053 63.100 0.020 0.000 0.773 77 P CB 0.840 32.549 31.700 0.015 0.000 0.772 78 V N -1.257 118.673 119.914 0.027 0.000 3.528 78 V HA 0.186 4.306 4.120 -0.000 0.000 0.294 78 V C 0.678 176.788 176.094 0.028 0.000 1.404 78 V CA -0.393 61.923 62.300 0.026 0.000 1.065 78 V CB -0.313 31.527 31.823 0.029 0.000 0.904 78 V HN -0.106 nan 8.190 nan 0.000 0.435 79 L N 1.215 122.456 121.223 0.031 0.000 2.410 79 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 79 L C 1.242 178.127 176.870 0.025 0.000 1.144 79 L CA 1.415 56.273 54.840 0.029 0.000 0.863 79 L CB 1.195 43.275 42.059 0.035 0.000 1.140 79 L HN 0.105 nan 8.230 nan 0.000 0.463 80 G N 2.605 111.418 108.800 0.022 0.000 2.747 80 G HA2 0.090 4.050 3.960 -0.000 0.000 0.202 80 G HA3 0.090 4.050 3.960 -0.000 0.000 0.202 80 G C 0.178 175.095 174.900 0.028 0.000 1.090 80 G CA 0.204 45.318 45.100 0.024 0.000 0.779 80 G HN 0.544 nan 8.290 nan 0.000 0.535 81 T N 0.902 115.470 114.554 0.023 0.000 2.829 81 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 81 T C -1.665 173.043 174.700 0.014 0.000 0.999 81 T CA -0.272 61.844 62.100 0.026 0.000 0.983 81 T CB 2.402 71.284 68.868 0.024 0.000 0.968 81 T HN 0.115 nan 8.240 nan 0.000 0.446 82 L N 3.143 124.380 121.223 0.022 0.000 2.482 82 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 82 L C -1.620 175.259 176.870 0.015 0.000 0.967 82 L CA -0.507 54.339 54.840 0.010 0.000 0.851 82 L CB 1.848 43.918 42.059 0.018 0.000 1.242 82 L HN 0.495 nan 8.230 nan 0.000 0.404 83 D N 4.967 125.365 120.400 -0.003 0.000 2.349 83 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 83 D C 0.123 176.419 176.300 -0.007 0.000 1.071 83 D CA -0.082 53.920 54.000 0.004 0.000 0.832 83 D CB 1.276 42.080 40.800 0.006 0.000 1.086 83 D HN 0.702 nan 8.370 nan 0.000 0.504 84 L N 2.413 123.639 121.223 0.005 0.000 2.959 84 L HA 0.114 4.454 4.340 -0.000 0.000 0.259 84 L C 0.952 177.827 176.870 0.009 0.000 1.185 84 L CA -0.310 54.529 54.840 -0.000 0.000 0.998 84 L CB 0.264 42.324 42.059 0.003 0.000 1.337 84 L HN 0.254 nan 8.230 nan 0.000 0.555 85 S N -0.678 115.030 115.700 0.015 0.000 2.568 85 S HA 0.044 4.514 4.470 -0.000 0.000 0.282 85 S C 0.525 175.163 174.600 0.064 0.000 1.338 85 S CA -0.102 58.087 58.200 -0.019 0.000 1.045 85 S CB 0.111 63.296 63.200 -0.025 0.000 0.873 85 S HN 0.463 nan 8.310 nan 0.000 0.516 86 H N 0.592 119.736 119.070 0.124 0.000 2.819 86 H HA -0.102 4.454 4.556 0.000 0.000 0.323 86 H C -0.309 175.047 175.328 0.047 0.000 1.243 86 H CA 0.809 56.912 56.048 0.091 0.000 1.163 86 H CB -2.129 27.648 29.762 0.025 0.000 1.493 86 H HN 0.712 nan 8.280 nan 0.000 0.434 87 N N 0.159 118.925 118.700 0.110 0.000 3.379 87 N HA 0.252 4.992 4.740 -0.000 0.000 0.350 87 N C 0.711 176.266 175.510 0.074 0.000 1.553 87 N CA -0.562 52.534 53.050 0.077 0.000 0.712 87 N CB 0.684 39.199 38.487 0.046 0.000 1.880 87 N HN 0.112 nan 8.380 nan 0.000 0.648 88 Q N 0.778 120.620 119.800 0.070 0.000 2.141 88 Q HA 0.381 4.721 4.340 -0.000 0.000 0.248 88 Q C -0.518 175.513 176.000 0.052 0.000 0.834 88 Q CA -0.174 55.669 55.803 0.066 0.000 1.096 88 Q CB 0.187 28.975 28.738 0.083 0.000 1.189 88 Q HN 0.421 nan 8.270 nan 0.000 0.471 89 L N 1.747 122.994 121.223 0.041 0.000 2.597 89 L HA 0.014 4.354 4.340 -0.000 0.000 0.271 89 L C 1.621 178.502 176.870 0.019 0.000 1.157 89 L CA 0.290 55.149 54.840 0.032 0.000 0.928 89 L CB 0.315 42.389 42.059 0.025 0.000 1.216 89 L HN 0.108 nan 8.230 nan 0.000 0.481 90 Q N 1.306 121.118 119.800 0.020 0.000 2.311 90 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 90 Q C 0.699 176.700 176.000 0.002 0.000 0.954 90 Q CA 0.619 56.428 55.803 0.010 0.000 0.885 90 Q CB 0.427 29.172 28.738 0.012 0.000 0.963 90 Q HN 0.694 nan 8.270 nan 0.000 0.471 91 S N -0.032 115.671 115.700 0.005 0.000 2.526 91 S HA 0.415 4.885 4.470 -0.000 0.000 0.293 91 S C -0.919 173.682 174.600 0.002 0.000 1.092 91 S CA -0.917 57.284 58.200 0.001 0.000 0.980 91 S CB 1.485 64.687 63.200 0.004 0.000 1.048 91 S HN 0.172 nan 8.310 nan 0.000 0.483 92 L N 4.810 126.030 121.223 -0.005 0.000 2.410 92 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 92 L C -2.362 174.510 176.870 0.003 0.000 1.152 92 L CA -0.918 53.919 54.840 -0.005 0.000 0.855 92 L CB 0.044 42.095 42.059 -0.013 0.000 1.129 92 L HN 0.523 nan 8.230 nan 0.000 0.463 93 P HA 0.195 nan 4.420 nan 0.000 0.272 93 P C -1.180 176.127 177.300 0.012 0.000 1.223 93 P CA -0.114 62.996 63.100 0.017 0.000 0.784 93 P CB 0.478 32.194 31.700 0.027 0.000 0.923 94 L N 3.080 124.311 121.223 0.013 0.000 2.297 94 L HA 0.283 4.623 4.340 -0.000 0.000 0.277 94 L C 0.935 177.812 176.870 0.013 0.000 1.040 94 L CA -0.219 54.627 54.840 0.009 0.000 0.867 94 L CB 0.233 42.295 42.059 0.006 0.000 1.244 94 L HN 0.338 nan 8.230 nan 0.000 0.433 95 L N 1.662 122.893 121.223 0.013 0.000 2.554 95 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 95 L C 2.372 179.250 176.870 0.014 0.000 1.104 95 L CA 0.357 55.208 54.840 0.018 0.000 0.866 95 L CB -0.219 41.853 42.059 0.021 0.000 1.047 95 L HN 0.752 nan 8.230 nan 0.000 0.468 96 G N 0.228 109.033 108.800 0.009 0.000 2.529 96 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.219 96 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.219 96 G C 1.377 176.281 174.900 0.008 0.000 1.177 96 G CA 0.698 45.801 45.100 0.006 0.000 0.773 96 G HN 0.446 nan 8.290 nan 0.000 0.573 97 Q N 0.004 119.809 119.800 0.008 0.000 2.452 97 Q HA 0.074 4.414 4.340 -0.000 0.000 0.214 97 Q C 1.048 177.055 176.000 0.011 0.000 0.966 97 Q CA 1.049 56.857 55.803 0.008 0.000 0.964 97 Q CB 0.056 28.797 28.738 0.007 0.000 0.992 97 Q HN 0.482 nan 8.270 nan 0.000 0.517 98 T N -1.394 113.169 114.554 0.015 0.000 3.304 98 T HA 0.189 4.538 4.350 -0.000 0.000 0.269 98 T C 0.240 174.954 174.700 0.023 0.000 0.895 98 T CA -0.267 61.845 62.100 0.020 0.000 0.948 98 T CB 0.375 69.259 68.868 0.025 0.000 1.242 98 T HN 0.122 nan 8.240 nan 0.000 0.522 99 L N 2.433 123.670 121.223 0.022 0.000 2.843 99 L HA 0.356 4.696 4.340 -0.000 0.000 0.234 99 L C -2.171 174.710 176.870 0.018 0.000 1.264 99 L CA -1.783 53.071 54.840 0.024 0.000 1.052 99 L CB 0.721 42.796 42.059 0.027 0.000 1.372 99 L HN -0.031 nan 8.230 nan 0.000 0.466 100 P HA -0.176 nan 4.420 nan 0.000 0.218 100 P C 1.202 178.509 177.300 0.011 0.000 1.146 100 P CA 0.977 64.083 63.100 0.011 0.000 0.813 100 P CB 0.366 32.072 31.700 0.010 0.000 0.778 101 A N -1.722 121.107 122.820 0.014 0.000 2.460 101 A HA 0.199 4.519 4.320 -0.000 0.000 0.258 101 A C 0.463 178.058 177.584 0.017 0.000 1.300 101 A CA -0.328 51.718 52.037 0.014 0.000 0.913 101 A CB -0.885 18.124 19.000 0.015 0.000 1.031 101 A HN 0.091 nan 8.150 nan 0.000 0.512 102 L N 1.498 122.731 121.223 0.018 0.000 2.418 102 L HA 0.222 4.562 4.340 -0.000 0.000 0.274 102 L C 1.602 178.484 176.870 0.020 0.000 1.135 102 L CA 1.338 56.191 54.840 0.021 0.000 0.870 102 L CB 0.901 42.973 42.059 0.021 0.000 1.154 102 L HN 0.392 nan 8.230 nan 0.000 0.462 103 T N 0.926 115.495 114.554 0.026 0.000 2.990 103 T HA 0.272 4.622 4.350 -0.000 0.000 0.249 103 T C 0.340 175.064 174.700 0.040 0.000 1.039 103 T CA -0.026 62.090 62.100 0.028 0.000 1.036 103 T CB 0.184 69.070 68.868 0.030 0.000 0.994 103 T HN 0.207 nan 8.240 nan 0.000 0.489 104 V N 1.871 121.818 119.914 0.054 0.000 2.638 104 V HA 0.745 4.865 4.120 -0.000 0.000 0.306 104 V C -1.533 174.613 176.094 0.086 0.000 1.052 104 V CA -1.032 61.321 62.300 0.089 0.000 0.885 104 V CB 1.984 33.881 31.823 0.124 0.000 0.999 104 V HN 0.450 nan 8.190 nan 0.000 0.424 105 L N 4.053 125.337 121.223 0.102 0.000 2.439 105 L HA 0.769 5.109 4.340 -0.000 0.000 0.270 105 L C -1.402 175.551 176.870 0.139 0.000 0.972 105 L CA 0.040 54.931 54.840 0.084 0.000 0.836 105 L CB 1.904 43.986 42.059 0.039 0.000 1.255 105 L HN 0.677 nan 8.230 nan 0.000 0.404 106 D N 3.687 124.164 120.400 0.128 0.000 2.408 106 D HA 0.495 5.135 4.640 -0.000 0.000 0.243 106 D C -0.722 175.610 176.300 0.053 0.000 1.075 106 D CA -0.127 53.959 54.000 0.144 0.000 0.832 106 D CB 1.982 42.841 40.800 0.098 0.000 1.162 106 D HN 0.325 nan 8.370 nan 0.000 0.515 107 V N 2.661 122.591 119.914 0.026 0.000 2.838 107 V HA 0.185 4.305 4.120 -0.000 0.000 0.363 107 V C 0.727 176.780 176.094 -0.068 0.000 1.324 107 V CA -0.462 61.828 62.300 -0.016 0.000 1.220 107 V CB 0.084 31.897 31.823 -0.018 0.000 1.328 107 V HN 0.414 nan 8.190 nan 0.000 0.595 108 S N 0.112 115.759 115.700 -0.089 0.000 2.617 108 S HA 0.417 4.887 4.470 -0.000 0.000 0.255 108 S C 0.386 174.845 174.600 -0.235 0.000 1.318 108 S CA -0.354 57.712 58.200 -0.224 0.000 0.978 108 S CB -0.085 63.000 63.200 -0.191 0.000 0.961 108 S HN 0.444 nan 8.310 nan 0.000 0.582 109 F N 1.368 121.165 119.950 -0.254 0.000 2.522 109 F HA -0.245 4.282 4.527 0.000 0.000 0.174 109 F C 0.893 176.607 175.800 -0.143 0.000 1.063 109 F CA 0.425 58.287 58.000 -0.230 0.000 0.813 109 F CB -1.457 37.307 39.000 -0.394 0.000 0.657 109 F HN 0.416 nan 8.300 nan 0.000 0.835 110 N N 0.223 118.906 118.700 -0.029 0.000 3.255 110 N HA 0.495 5.235 4.740 -0.000 0.000 0.359 110 N C 0.246 175.757 175.510 0.001 0.000 1.463 110 N CA -0.907 52.146 53.050 0.005 0.000 0.695 110 N CB 1.074 39.551 38.487 -0.017 0.000 1.581 110 N HN 0.196 nan 8.380 nan 0.000 0.622 111 R N 0.780 121.282 120.500 0.003 0.000 2.997 111 R HA 0.431 4.771 4.340 -0.000 0.000 0.358 111 R C -0.567 175.724 176.300 -0.014 0.000 1.191 111 R CA -0.196 55.904 56.100 0.001 0.000 1.113 111 R CB -0.036 30.275 30.300 0.018 0.000 1.433 111 R HN 0.280 nan 8.270 nan 0.000 0.584 112 L N 0.555 121.757 121.223 -0.035 0.000 2.326 112 L HA 0.269 4.609 4.340 -0.000 0.000 0.278 112 L C 1.397 178.241 176.870 -0.043 0.000 1.092 112 L CA -0.108 54.709 54.840 -0.039 0.000 0.810 112 L CB 1.477 43.504 42.059 -0.052 0.000 1.153 112 L HN 0.303 nan 8.230 nan 0.000 0.439 113 T N -3.176 111.357 114.554 -0.034 0.000 3.004 113 T HA 0.230 4.580 4.350 -0.000 0.000 0.266 113 T C 0.367 175.046 174.700 -0.036 0.000 0.986 113 T CA 0.271 62.350 62.100 -0.035 0.000 0.902 113 T CB 0.343 69.197 68.868 -0.025 0.000 1.118 113 T HN 0.664 nan 8.240 nan 0.000 0.522 114 S N 0.152 115.831 115.700 -0.034 0.000 2.655 114 S HA 0.715 5.185 4.470 -0.000 0.000 0.266 114 S C -2.076 172.506 174.600 -0.031 0.000 1.149 114 S CA -1.137 57.044 58.200 -0.033 0.000 0.818 114 S CB 1.039 64.224 63.200 -0.026 0.000 1.130 114 S HN 0.264 nan 8.310 nan 0.000 0.476 115 L N 0.998 122.203 121.223 -0.029 0.000 2.408 115 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 115 L C -2.648 174.210 176.870 -0.021 0.000 0.986 115 L CA -2.090 52.734 54.840 -0.026 0.000 0.820 115 L CB 2.260 44.300 42.059 -0.031 0.000 1.303 115 L HN 0.530 nan 8.230 nan 0.000 0.411 116 P HA 0.065 nan 4.420 nan 0.000 0.271 116 P C 0.425 177.716 177.300 -0.014 0.000 1.233 116 P CA -0.571 62.521 63.100 -0.014 0.000 0.789 116 P CB 0.750 32.444 31.700 -0.010 0.000 0.951 117 L N 1.033 122.249 121.223 -0.013 0.000 2.201 117 L HA 0.076 4.416 4.340 -0.000 0.000 0.212 117 L C 1.612 178.475 176.870 -0.013 0.000 1.105 117 L CA 2.167 56.999 54.840 -0.013 0.000 0.775 117 L CB -1.057 40.995 42.059 -0.011 0.000 0.913 117 L HN 0.550 nan 8.230 nan 0.000 0.440 118 G N -2.749 106.045 108.800 -0.011 0.000 3.324 118 G HA2 0.259 4.219 3.960 -0.000 0.000 0.251 118 G HA3 0.259 4.219 3.960 -0.000 0.000 0.251 118 G C 1.451 176.345 174.900 -0.010 0.000 1.072 118 G CA 0.386 45.480 45.100 -0.010 0.000 0.787 118 G HN 0.484 nan 8.290 nan 0.000 0.537 119 A N 1.210 124.023 122.820 -0.012 0.000 1.941 119 A HA -0.234 4.085 4.320 -0.000 0.000 0.233 119 A C 1.965 179.543 177.584 -0.011 0.000 1.649 119 A CA 1.957 53.987 52.037 -0.012 0.000 0.726 119 A CB -0.563 18.427 19.000 -0.017 0.000 0.843 119 A HN 0.467 nan 8.150 nan 0.000 0.511 120 L N -1.560 119.655 121.223 -0.014 0.000 2.700 120 L HA 0.160 4.500 4.340 -0.000 0.000 0.234 120 L C 0.687 177.551 176.870 -0.011 0.000 1.156 120 L CA -0.533 54.299 54.840 -0.013 0.000 0.946 120 L CB -0.116 41.931 42.059 -0.019 0.000 1.216 120 L HN 0.245 nan 8.230 nan 0.000 0.493 121 R N 0.628 121.122 120.500 -0.009 0.000 2.638 121 R HA 0.157 4.497 4.340 -0.000 0.000 0.268 121 R C 1.384 177.682 176.300 -0.005 0.000 1.006 121 R CA 1.078 57.173 56.100 -0.008 0.000 1.088 121 R CB 0.186 30.482 30.300 -0.007 0.000 0.950 121 R HN 0.335 nan 8.270 nan 0.000 0.419 122 G N 2.127 110.925 108.800 -0.005 0.000 2.347 122 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.247 122 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.247 122 G C 0.451 175.350 174.900 -0.001 0.000 1.037 122 G CA -0.048 45.051 45.100 -0.002 0.000 0.622 122 G HN 0.523 nan 8.290 nan 0.000 0.521 123 L N 2.576 123.798 121.223 -0.003 0.000 2.803 123 L HA 0.352 4.692 4.340 -0.000 0.000 0.241 123 L C 2.142 179.009 176.870 -0.005 0.000 1.404 123 L CA 0.369 55.208 54.840 -0.002 0.000 1.211 123 L CB -0.334 41.723 42.059 -0.004 0.000 1.585 123 L HN 0.309 nan 8.230 nan 0.000 0.430 124 G N -0.712 108.085 108.800 -0.004 0.000 2.848 124 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 124 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 124 G C 1.152 176.050 174.900 -0.004 0.000 1.152 124 G CA 0.063 45.160 45.100 -0.006 0.000 0.789 124 G HN 0.344 nan 8.290 nan 0.000 0.531 125 E N -0.424 119.776 120.200 0.000 0.000 2.498 125 E HA 0.152 4.502 4.350 -0.000 0.000 0.203 125 E C 0.328 176.931 176.600 0.005 0.000 1.013 125 E CA -0.585 55.817 56.400 0.003 0.000 0.927 125 E CB 0.451 30.155 29.700 0.007 0.000 1.012 125 E HN 0.232 nan 8.360 nan 0.000 0.482 126 L N 1.601 122.824 121.223 0.000 0.000 2.540 126 L HA -0.097 4.243 4.340 -0.000 0.000 0.276 126 L C 1.190 178.058 176.870 -0.003 0.000 1.212 126 L CA 1.153 55.992 54.840 -0.002 0.000 0.893 126 L CB 0.465 42.517 42.059 -0.012 0.000 1.138 126 L HN -0.001 nan 8.230 nan 0.000 0.491 127 Q N 2.198 122.001 119.800 0.004 0.000 2.245 127 Q HA 0.288 4.628 4.340 -0.000 0.000 0.250 127 Q C -0.605 175.390 176.000 -0.008 0.000 0.830 127 Q CA 0.089 55.896 55.803 0.007 0.000 0.950 127 Q CB 1.011 29.765 28.738 0.027 0.000 1.124 127 Q HN 0.655 nan 8.270 nan 0.000 0.502 128 E N 0.809 120.995 120.200 -0.024 0.000 2.304 128 E HA 0.430 4.779 4.350 -0.000 0.000 0.277 128 E C -1.895 174.595 176.600 -0.183 0.000 0.898 128 E CA -0.645 55.687 56.400 -0.113 0.000 0.764 128 E CB 2.604 32.335 29.700 0.051 0.000 1.216 128 E HN -0.132 nan 8.360 nan 0.000 0.419 129 L N 3.183 124.163 121.223 -0.405 0.000 2.404 129 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 129 L C -2.063 174.489 176.870 -0.529 0.000 0.980 129 L CA -0.508 54.149 54.840 -0.305 0.000 0.836 129 L CB 0.840 42.792 42.059 -0.179 0.000 1.238 129 L HN 0.462 nan 8.230 nan 0.000 0.408 130 Y N 6.028 126.296 120.300 -0.054 0.000 2.345 130 Y HA 0.533 5.083 4.550 0.000 0.000 0.331 130 Y C 0.279 176.108 175.900 -0.119 0.000 0.959 130 Y CA -0.565 57.482 58.100 -0.088 0.000 1.204 130 Y CB 1.504 39.920 38.460 -0.074 0.000 1.135 130 Y HN 0.471 nan 8.280 nan 0.000 0.477 131 L N 3.067 124.253 121.223 -0.063 0.000 3.267 131 L HA 0.272 4.612 4.340 -0.000 0.000 0.289 131 L C 0.342 177.077 176.870 -0.224 0.000 1.260 131 L CA -0.238 54.527 54.840 -0.125 0.000 1.034 131 L CB 0.479 42.470 42.059 -0.113 0.000 1.413 131 L HN 0.436 nan 8.230 nan 0.000 0.594 132 K N 1.106 121.345 120.400 -0.268 0.000 2.382 132 K HA 0.320 4.640 4.320 -0.000 0.000 0.275 132 K C 1.111 177.194 176.600 -0.862 0.000 1.009 132 K CA 1.042 57.067 56.287 -0.437 0.000 0.970 132 K CB 0.680 32.955 32.500 -0.375 0.000 0.934 132 K HN 0.212 nan 8.250 nan 0.000 0.479 133 G N 2.281 110.551 108.800 -0.883 0.000 2.141 133 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 133 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 133 G C -0.119 174.433 174.900 -0.581 0.000 0.984 133 G CA 0.006 44.359 45.100 -1.246 0.000 0.660 133 G HN 0.718 nan 8.290 nan 0.000 0.525 134 N N -0.100 118.378 118.700 -0.371 0.000 2.752 134 N HA 0.433 5.173 4.740 -0.000 0.000 0.316 134 N C 0.196 175.621 175.510 -0.141 0.000 1.343 134 N CA -0.321 52.609 53.050 -0.200 0.000 0.875 134 N CB 0.408 38.795 38.487 -0.166 0.000 1.120 134 N HN 0.286 nan 8.380 nan 0.000 0.562 135 E N 0.800 120.942 120.200 -0.097 0.000 3.385 135 E HA 0.258 4.608 4.350 -0.000 0.000 0.206 135 E C -0.592 175.964 176.600 -0.072 0.000 0.997 135 E CA -0.123 56.232 56.400 -0.075 0.000 1.278 135 E CB 0.258 29.929 29.700 -0.047 0.000 1.165 135 E HN 0.310 nan 8.360 nan 0.000 0.452 136 L N 1.239 122.409 121.223 -0.088 0.000 2.490 136 L HA 0.062 4.402 4.340 -0.000 0.000 0.274 136 L C 1.290 178.115 176.870 -0.075 0.000 1.201 136 L CA 0.640 55.434 54.840 -0.077 0.000 0.869 136 L CB 0.452 42.459 42.059 -0.086 0.000 1.123 136 L HN 0.076 nan 8.230 nan 0.000 0.484 137 K N 0.430 120.793 120.400 -0.060 0.000 2.412 137 K HA 0.188 4.508 4.320 -0.000 0.000 0.202 137 K C 0.203 176.771 176.600 -0.052 0.000 1.102 137 K CA 0.096 56.349 56.287 -0.057 0.000 1.027 137 K CB 1.136 33.611 32.500 -0.041 0.000 0.931 137 K HN 0.640 nan 8.250 nan 0.000 0.557 138 T N 0.439 114.964 114.554 -0.049 0.000 2.942 138 T HA 0.468 4.818 4.350 -0.000 0.000 0.327 138 T C -1.891 172.785 174.700 -0.040 0.000 1.360 138 T CA -0.714 61.360 62.100 -0.043 0.000 1.055 138 T CB 0.994 69.842 68.868 -0.033 0.000 1.261 138 T HN -0.042 nan 8.240 nan 0.000 0.485 139 L N 3.875 125.077 121.223 -0.035 0.000 2.331 139 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 139 L C -2.114 174.742 176.870 -0.023 0.000 1.022 139 L CA -2.315 52.508 54.840 -0.030 0.000 0.812 139 L CB 1.723 43.768 42.059 -0.024 0.000 1.257 139 L HN 0.493 nan 8.230 nan 0.000 0.435 140 P HA 0.158 nan 4.420 nan 0.000 0.274 140 P C -1.921 175.369 177.300 -0.017 0.000 1.237 140 P CA -1.030 62.058 63.100 -0.019 0.000 0.793 140 P CB 0.146 31.834 31.700 -0.020 0.000 0.977 141 P HA -0.182 nan 4.420 nan 0.000 0.205 141 P C 0.905 178.194 177.300 -0.018 0.000 1.164 141 P CA 1.947 65.038 63.100 -0.015 0.000 0.938 141 P CB -0.425 31.266 31.700 -0.015 0.000 0.777 142 G N -0.972 107.816 108.800 -0.020 0.000 3.591 142 G HA2 0.173 4.133 3.960 -0.000 0.000 0.282 142 G HA3 0.173 4.133 3.960 -0.000 0.000 0.282 142 G C 1.127 176.013 174.900 -0.025 0.000 1.238 142 G CA -0.261 44.824 45.100 -0.024 0.000 0.993 142 G HN 0.149 nan 8.290 nan 0.000 0.542 143 L N 0.448 121.657 121.223 -0.024 0.000 2.011 143 L HA -0.164 4.176 4.340 -0.000 0.000 0.225 143 L C 2.237 179.090 176.870 -0.029 0.000 1.084 143 L CA 1.955 56.779 54.840 -0.026 0.000 0.791 143 L CB -0.254 41.790 42.059 -0.026 0.000 0.898 143 L HN 0.306 nan 8.230 nan 0.000 0.440 144 L N -1.136 120.067 121.223 -0.034 0.000 2.645 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.235 144 L C 1.861 178.708 176.870 -0.037 0.000 1.150 144 L CA 0.242 55.059 54.840 -0.038 0.000 0.911 144 L CB -0.933 41.099 42.059 -0.045 0.000 1.077 144 L HN 0.264 nan 8.230 nan 0.000 0.438 145 T N 0.539 115.074 114.554 -0.033 0.000 2.708 145 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 145 T C -0.341 174.343 174.700 -0.027 0.000 1.037 145 T CA 1.261 63.343 62.100 -0.031 0.000 1.146 145 T CB -0.762 68.089 68.868 -0.027 0.000 0.865 145 T HN 0.246 nan 8.240 nan 0.000 0.435 146 P HA 0.011 nan 4.420 nan 0.000 0.225 146 P C 0.458 177.746 177.300 -0.020 0.000 1.148 146 P CA 1.010 64.099 63.100 -0.019 0.000 0.779 146 P CB -0.144 31.546 31.700 -0.016 0.000 0.780 147 T N -4.441 110.098 114.554 -0.025 0.000 3.332 147 T HA 0.294 4.644 4.350 -0.000 0.000 0.385 147 T C -2.056 172.625 174.700 -0.030 0.000 1.695 147 T CA -2.108 59.977 62.100 -0.025 0.000 1.397 147 T CB 0.879 69.729 68.868 -0.029 0.000 1.100 147 T HN 0.030 nan 8.240 nan 0.000 0.669 148 P HA 0.119 nan 4.420 nan 0.000 0.236 148 P C 0.595 177.874 177.300 -0.035 0.000 1.177 148 P CA 0.343 63.422 63.100 -0.036 0.000 0.773 148 P CB 0.246 31.927 31.700 -0.032 0.000 0.878 149 K N -0.475 119.911 120.400 -0.024 0.000 2.446 149 K HA 0.165 4.485 4.320 -0.000 0.000 0.203 149 K C 0.414 177.007 176.600 -0.011 0.000 1.027 149 K CA -0.570 55.707 56.287 -0.016 0.000 1.166 149 K CB -0.138 32.358 32.500 -0.007 0.000 0.869 149 K HN 0.032 nan 8.250 nan 0.000 0.504 150 L N 1.424 122.636 121.223 -0.018 0.000 2.453 150 L HA -0.006 4.334 4.340 -0.000 0.000 0.272 150 L C 0.794 177.669 176.870 0.008 0.000 1.182 150 L CA 1.063 55.894 54.840 -0.015 0.000 0.858 150 L CB 0.690 42.731 42.059 -0.030 0.000 1.120 150 L HN 0.158 nan 8.230 nan 0.000 0.474 151 E N 2.446 122.657 120.200 0.019 0.000 2.306 151 E HA 0.156 4.506 4.350 -0.000 0.000 0.201 151 E C -0.369 176.274 176.600 0.072 0.000 0.874 151 E CA 0.236 56.673 56.400 0.062 0.000 0.972 151 E CB 0.541 30.283 29.700 0.070 0.000 0.957 151 E HN 0.510 nan 8.360 nan 0.000 0.492 152 K N 0.961 121.363 120.400 0.004 0.000 2.378 152 K HA 0.520 4.840 4.320 -0.000 0.000 0.252 152 K C -1.517 174.974 176.600 -0.181 0.000 0.931 152 K CA -0.788 55.476 56.287 -0.039 0.000 0.794 152 K CB 2.728 35.211 32.500 -0.029 0.000 1.181 152 K HN -0.141 nan 8.250 nan 0.000 0.425 153 L N 0.978 122.117 121.223 -0.140 0.000 2.438 153 L HA 0.460 4.800 4.340 -0.000 0.000 0.270 153 L C -1.377 175.396 176.870 -0.161 0.000 0.972 153 L CA -0.092 54.639 54.840 -0.181 0.000 0.831 153 L CB 2.284 44.302 42.059 -0.069 0.000 1.273 153 L HN 0.608 nan 8.230 nan 0.000 0.405 154 S N 5.167 120.729 115.700 -0.231 0.000 2.596 154 S HA 0.647 5.117 4.470 -0.000 0.000 0.318 154 S C -0.222 174.289 174.600 -0.148 0.000 1.097 154 S CA -0.440 57.662 58.200 -0.164 0.000 1.080 154 S CB 0.524 63.658 63.200 -0.109 0.000 0.991 154 S HN 0.704 nan 8.310 nan 0.000 0.471 155 L N 3.681 124.826 121.223 -0.130 0.000 3.289 155 L HA 0.468 4.808 4.340 -0.000 0.000 0.291 155 L C 0.809 177.582 176.870 -0.161 0.000 1.279 155 L CA -0.396 54.364 54.840 -0.133 0.000 1.025 155 L CB 0.273 42.279 42.059 -0.087 0.000 1.413 155 L HN 0.674 nan 8.230 nan 0.000 0.593 156 A N -0.230 122.467 122.820 -0.205 0.000 2.445 156 A HA 0.302 4.622 4.320 -0.000 0.000 0.242 156 A C 0.614 178.051 177.584 -0.245 0.000 1.075 156 A CA 0.065 51.961 52.037 -0.234 0.000 0.777 156 A CB -0.119 18.678 19.000 -0.338 0.000 1.013 156 A HN 0.610 nan 8.150 nan 0.000 0.493 157 N N 0.830 119.412 118.700 -0.197 0.000 2.708 157 N HA -0.146 4.594 4.740 -0.000 0.000 0.255 157 N C -0.156 175.248 175.510 -0.176 0.000 1.046 157 N CA 1.319 54.273 53.050 -0.160 0.000 0.715 157 N CB -1.000 37.411 38.487 -0.128 0.000 0.895 157 N HN 0.740 nan 8.380 nan 0.000 0.545 158 N N -0.150 118.453 118.700 -0.162 0.000 3.384 158 N HA 0.405 5.145 4.740 -0.000 0.000 0.352 158 N C -0.211 175.225 175.510 -0.123 0.000 1.466 158 N CA -0.426 52.536 53.050 -0.147 0.000 0.629 158 N CB 0.352 38.749 38.487 -0.149 0.000 1.810 158 N HN 0.182 nan 8.380 nan 0.000 0.575 159 N N -0.289 118.341 118.700 -0.116 0.000 2.390 159 N HA 0.335 5.075 4.740 -0.000 0.000 0.259 159 N C -1.043 174.397 175.510 -0.117 0.000 1.395 159 N CA -0.101 52.884 53.050 -0.108 0.000 0.852 159 N CB 0.837 39.279 38.487 -0.075 0.000 1.371 159 N HN 0.248 nan 8.380 nan 0.000 0.491 160 L N 0.625 121.764 121.223 -0.140 0.000 2.499 160 L HA 0.117 4.457 4.340 -0.000 0.000 0.273 160 L C 1.003 177.767 176.870 -0.177 0.000 1.195 160 L CA 0.503 55.260 54.840 -0.138 0.000 0.882 160 L CB 0.615 42.590 42.059 -0.141 0.000 1.133 160 L HN 0.310 nan 8.230 nan 0.000 0.483 161 T N -0.580 113.904 114.554 -0.116 0.000 3.000 161 T HA 0.117 4.467 4.350 -0.000 0.000 0.248 161 T C 0.196 174.867 174.700 -0.048 0.000 1.034 161 T CA -0.098 61.956 62.100 -0.076 0.000 1.060 161 T CB 0.195 69.108 68.868 0.076 0.000 0.983 161 T HN 0.728 nan 8.240 nan 0.000 0.482 162 E N 0.699 120.858 120.200 -0.068 0.000 2.413 162 E HA 0.676 5.026 4.350 -0.000 0.000 0.277 162 E C -1.813 174.721 176.600 -0.111 0.000 0.958 162 E CA -1.107 55.246 56.400 -0.079 0.000 0.779 162 E CB 1.736 31.414 29.700 -0.037 0.000 1.278 162 E HN 0.067 nan 8.360 nan 0.000 0.456 163 L N 0.877 122.006 121.223 -0.157 0.000 2.354 163 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 163 L C -2.425 174.409 176.870 -0.059 0.000 1.005 163 L CA -2.334 52.425 54.840 -0.134 0.000 0.819 163 L CB 1.957 43.837 42.059 -0.298 0.000 1.311 163 L HN 0.409 nan 8.230 nan 0.000 0.423 164 P HA 0.075 nan 4.420 nan 0.000 0.268 164 P C 0.173 177.556 177.300 0.138 0.000 1.204 164 P CA -0.130 63.000 63.100 0.051 0.000 0.768 164 P CB 1.068 32.791 31.700 0.038 0.000 0.842 165 A N 3.506 126.374 122.820 0.079 0.000 2.024 165 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 165 A C 1.852 179.477 177.584 0.068 0.000 1.164 165 A CA 1.946 54.051 52.037 0.114 0.000 0.643 165 A CB -1.218 17.793 19.000 0.018 0.000 0.806 165 A HN 0.643 nan 8.150 nan 0.000 0.451 166 G N -1.252 107.549 108.800 0.001 0.000 3.502 166 G HA2 0.313 4.273 3.960 -0.000 0.000 0.267 166 G HA3 0.313 4.273 3.960 -0.000 0.000 0.267 166 G C 0.961 175.795 174.900 -0.110 0.000 1.090 166 G CA 0.415 45.468 45.100 -0.078 0.000 0.795 166 G HN 0.361 nan 8.290 nan 0.000 0.535 167 L N 0.265 121.445 121.223 -0.071 0.000 2.089 167 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 167 L C 2.135 178.902 176.870 -0.172 0.000 1.079 167 L CA 1.872 56.670 54.840 -0.069 0.000 0.758 167 L CB -0.124 41.979 42.059 0.072 0.000 0.891 167 L HN 0.267 nan 8.230 nan 0.000 0.433 168 L N -0.945 120.066 121.223 -0.353 0.000 2.585 168 L HA 0.113 4.453 4.340 -0.000 0.000 0.226 168 L C 0.324 177.081 176.870 -0.188 0.000 1.113 168 L CA -0.437 54.230 54.840 -0.288 0.000 0.876 168 L CB -0.596 41.203 42.059 -0.433 0.000 1.072 168 L HN 0.168 nan 8.230 nan 0.000 0.468 169 N N 1.945 120.540 118.700 -0.175 0.000 2.315 169 N HA 0.093 4.833 4.740 -0.000 0.000 0.270 169 N C 1.183 176.641 175.510 -0.087 0.000 1.329 169 N CA 1.320 54.302 53.050 -0.113 0.000 0.860 169 N CB 0.728 39.161 38.487 -0.090 0.000 1.095 169 N HN 0.392 nan 8.380 nan 0.000 0.487 170 G N 1.484 110.236 108.800 -0.081 0.000 2.313 170 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 170 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 170 G C 0.110 174.954 174.900 -0.094 0.000 1.023 170 G CA -0.402 44.653 45.100 -0.074 0.000 0.626 170 G HN 0.481 nan 8.290 nan 0.000 0.503 171 L N 2.589 123.747 121.223 -0.107 0.000 2.505 171 L HA 0.267 4.607 4.340 -0.000 0.000 0.279 171 L C 1.431 178.147 176.870 -0.256 0.000 1.211 171 L CA -0.031 54.735 54.840 -0.123 0.000 1.059 171 L CB 0.055 42.067 42.059 -0.078 0.000 1.340 171 L HN 0.414 nan 8.230 nan 0.000 0.447 172 E N 0.520 120.559 120.200 -0.268 0.000 2.489 172 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 172 E C 0.544 176.913 176.600 -0.385 0.000 1.057 172 E CA 0.267 56.403 56.400 -0.440 0.000 0.866 172 E CB 0.213 29.786 29.700 -0.212 0.000 0.916 172 E HN 0.613 nan 8.360 nan 0.000 0.500 173 N N 0.525 119.114 118.700 -0.186 0.000 2.220 173 N HA 0.079 4.819 4.740 -0.000 0.000 0.195 173 N C -0.100 175.465 175.510 0.092 0.000 1.123 173 N CA -0.233 52.805 53.050 -0.019 0.000 0.874 173 N CB 0.421 38.910 38.487 0.003 0.000 0.995 173 N HN 0.036 nan 8.380 nan 0.000 0.498 174 L N 1.378 122.663 121.223 0.103 0.000 2.540 174 L HA 0.010 4.350 4.340 -0.000 0.000 0.276 174 L C 0.551 177.654 176.870 0.388 0.000 1.212 174 L CA 0.878 55.864 54.840 0.243 0.000 0.893 174 L CB 0.523 42.726 42.059 0.240 0.000 1.138 174 L HN 0.312 nan 8.230 nan 0.000 0.491 175 D N -0.261 120.309 120.400 0.283 0.000 2.399 175 D HA 0.118 4.758 4.640 -0.000 0.000 0.269 175 D C -0.289 176.252 176.300 0.402 0.000 1.105 175 D CA -0.040 54.143 54.000 0.305 0.000 0.844 175 D CB 0.409 41.392 40.800 0.305 0.000 1.372 175 D HN 0.442 nan 8.370 nan 0.000 0.517 176 T N 0.777 115.542 114.554 0.352 0.000 2.881 176 T HA 0.529 4.879 4.350 -0.000 0.000 0.291 176 T C -1.708 173.185 174.700 0.322 0.000 0.990 176 T CA -0.574 61.775 62.100 0.415 0.000 0.976 176 T CB 1.910 70.973 68.868 0.325 0.000 0.970 176 T HN 0.104 nan 8.240 nan 0.000 0.438 177 L N 4.902 126.375 121.223 0.417 0.000 2.406 177 L HA 0.618 4.958 4.340 -0.000 0.000 0.270 177 L C -1.679 175.437 176.870 0.409 0.000 0.982 177 L CA -0.613 54.426 54.840 0.333 0.000 0.843 177 L CB 0.893 43.158 42.059 0.344 0.000 1.225 177 L HN 0.567 nan 8.230 nan 0.000 0.412 178 L N 6.577 127.918 121.223 0.196 0.000 2.277 178 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 178 L C 0.331 177.227 176.870 0.043 0.000 1.028 178 L CA 0.056 54.951 54.840 0.092 0.000 0.835 178 L CB 1.049 42.954 42.059 -0.258 0.000 1.215 178 L HN 0.610 nan 8.230 nan 0.000 0.425 179 L N 2.996 124.298 121.223 0.132 0.000 3.122 179 L HA 0.183 4.523 4.340 -0.000 0.000 0.274 179 L C 0.724 177.594 176.870 -0.001 0.000 1.222 179 L CA -0.291 54.583 54.840 0.056 0.000 1.028 179 L CB 0.150 42.285 42.059 0.127 0.000 1.386 179 L HN 0.676 nan 8.230 nan 0.000 0.578 180 Q N 0.866 120.635 119.800 -0.051 0.000 2.454 180 Q HA 0.004 4.344 4.340 -0.000 0.000 0.247 180 Q C -0.336 175.539 176.000 -0.208 0.000 1.028 180 Q CA 0.196 55.864 55.803 -0.225 0.000 0.910 180 Q CB 0.684 29.104 28.738 -0.531 0.000 1.276 180 Q HN 0.179 nan 8.270 nan 0.000 0.489 181 E N 0.114 120.196 120.200 -0.196 0.000 2.340 181 E HA -0.188 4.162 4.350 -0.000 0.000 0.240 181 E C -0.763 175.742 176.600 -0.158 0.000 1.154 181 E CA 0.612 56.937 56.400 -0.127 0.000 0.717 181 E CB -1.815 27.839 29.700 -0.076 0.000 1.250 181 E HN 0.723 nan 8.360 nan 0.000 0.386 182 N N -0.442 118.126 118.700 -0.221 0.000 3.255 182 N HA 0.348 5.088 4.740 -0.000 0.000 0.359 182 N C 0.070 175.376 175.510 -0.340 0.000 1.463 182 N CA -0.429 52.469 53.050 -0.252 0.000 0.695 182 N CB 1.227 39.558 38.487 -0.259 0.000 1.581 182 N HN 0.015 nan 8.380 nan 0.000 0.622 183 S N 0.374 115.832 115.700 -0.403 0.000 2.809 183 S HA 0.386 4.856 4.470 -0.000 0.000 0.248 183 S C -0.343 173.732 174.600 -0.875 0.000 1.071 183 S CA -0.443 57.426 58.200 -0.552 0.000 1.059 183 S CB -0.595 62.402 63.200 -0.338 0.000 0.923 183 S HN 0.256 nan 8.310 nan 0.000 0.516 184 L N 1.931 122.642 121.223 -0.853 0.000 2.453 184 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 184 L C 0.510 176.717 176.870 -1.105 0.000 1.182 184 L CA 0.098 54.412 54.840 -0.877 0.000 0.858 184 L CB 0.306 41.846 42.059 -0.865 0.000 1.120 184 L HN 0.443 nan 8.230 nan 0.000 0.474 185 Y N 0.217 120.353 120.300 -0.275 0.000 2.483 185 Y HA 0.161 4.711 4.550 -0.000 0.000 0.258 185 Y C 1.109 177.156 175.900 0.245 0.000 1.083 185 Y CA -0.056 58.016 58.100 -0.046 0.000 1.283 185 Y CB 1.098 39.532 38.460 -0.043 0.000 1.178 185 Y HN 0.664 nan 8.280 nan 0.000 0.515 186 T N -0.504 114.263 114.554 0.355 0.000 2.749 186 T HA 0.503 4.853 4.350 -0.000 0.000 0.310 186 T C -2.183 172.520 174.700 0.004 0.000 1.496 186 T CA -0.556 61.699 62.100 0.258 0.000 1.006 186 T CB 1.033 69.993 68.868 0.154 0.000 1.457 186 T HN -0.196 nan 8.240 nan 0.000 0.497 187 I N 3.163 123.633 120.570 -0.166 0.000 2.418 187 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 187 I C -2.312 173.703 176.117 -0.171 0.000 1.008 187 I CA -2.505 58.549 61.300 -0.409 0.000 1.104 187 I CB 1.408 39.013 38.000 -0.658 0.000 1.264 187 I HN 0.496 nan 8.210 nan 0.000 0.438 188 P HA 0.054 nan 4.420 nan 0.000 0.266 188 P C -0.377 176.786 177.300 -0.228 0.000 1.195 188 P CA -0.187 62.831 63.100 -0.137 0.000 0.768 188 P CB 0.445 32.091 31.700 -0.090 0.000 0.838 189 K N 1.829 122.054 120.400 -0.292 0.000 2.524 189 K HA 0.153 4.473 4.320 -0.000 0.000 0.279 189 K C 1.267 177.413 176.600 -0.756 0.000 0.993 189 K CA 1.064 56.962 56.287 -0.648 0.000 1.030 189 K CB -0.506 31.817 32.500 -0.295 0.000 0.891 189 K HN 0.848 nan 8.250 nan 0.000 0.488 190 G N 2.933 110.899 108.800 -1.390 0.000 2.249 190 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 190 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 190 G C 0.336 175.144 174.900 -0.153 0.000 1.036 190 G CA 0.436 45.262 45.100 -0.457 0.000 0.824 190 G HN 0.714 nan 8.290 nan 0.000 0.504 191 F N 0.005 119.762 119.950 -0.322 0.000 2.146 191 F HA 0.215 4.742 4.527 -0.000 0.000 0.298 191 F C 2.166 177.784 175.800 -0.303 0.000 1.096 191 F CA 1.771 59.568 58.000 -0.339 0.000 1.275 191 F CB -0.158 38.511 39.000 -0.551 0.000 1.008 191 F HN 0.182 nan 8.300 nan 0.000 0.480 192 F N 0.537 120.541 119.950 0.091 0.000 2.661 192 F HA 0.251 4.778 4.527 -0.000 0.000 0.298 192 F C 1.828 177.675 175.800 0.078 0.000 1.137 192 F CA 0.526 58.491 58.000 -0.058 0.000 1.454 192 F CB -0.860 38.010 39.000 -0.215 0.000 1.103 192 F HN 0.245 nan 8.300 nan 0.000 0.577 193 G N 0.926 109.879 108.800 0.255 0.000 2.547 193 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.271 193 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.271 193 G C 0.871 175.947 174.900 0.294 0.000 1.209 193 G CA 0.414 45.639 45.100 0.208 0.000 0.959 193 G HN 0.551 nan 8.290 nan 0.000 0.563 194 S N -0.729 115.111 115.700 0.235 0.000 2.603 194 S HA 0.379 4.849 4.470 -0.000 0.000 0.232 194 S C 0.570 175.309 174.600 0.231 0.000 1.016 194 S CA 0.954 59.283 58.200 0.216 0.000 0.976 194 S CB 0.260 63.551 63.200 0.151 0.000 0.921 194 S HN 1.394 nan 8.310 nan 0.000 0.516 195 H N 1.749 120.907 119.070 0.147 0.000 2.745 195 H HA 0.545 5.101 4.556 -0.000 0.000 0.373 195 H C -0.363 175.056 175.328 0.152 0.000 1.226 195 H CA -0.595 55.526 56.048 0.123 0.000 1.435 195 H CB 0.430 30.255 29.762 0.105 0.000 1.461 195 H HN 0.262 nan 8.280 nan 0.000 0.616 196 L N 4.804 125.790 121.223 -0.394 0.000 2.264 196 L HA 0.267 4.607 4.340 -0.000 0.000 0.287 196 L C -1.386 175.103 176.870 -0.634 0.000 1.039 196 L CA -0.565 54.052 54.840 -0.371 0.000 0.829 196 L CB 0.166 42.143 42.059 -0.135 0.000 1.211 196 L HN 0.585 nan 8.230 nan 0.000 0.427 197 L N 9.083 130.121 121.223 -0.308 0.000 2.270 197 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 197 L C -1.825 174.979 176.870 -0.110 0.000 1.059 197 L CA -1.624 53.146 54.840 -0.117 0.000 0.839 197 L CB 1.030 43.192 42.059 0.172 0.000 1.221 197 L HN 0.440 nan 8.230 nan 0.000 0.431 198 P HA -0.082 nan 4.420 nan 0.000 0.215 198 P C -0.671 176.144 177.300 -0.807 0.000 1.157 198 P CA 1.450 64.207 63.100 -0.571 0.000 0.863 198 P CB 0.125 31.426 31.700 -0.665 0.000 0.787 199 F N -0.802 119.198 119.950 0.084 0.000 2.430 199 F HA 0.611 5.138 4.527 0.000 0.000 0.362 199 F C -0.030 175.890 175.800 0.201 0.000 1.103 199 F CA -1.172 56.850 58.000 0.037 0.000 1.045 199 F CB 0.950 39.980 39.000 0.048 0.000 1.276 199 F HN -0.203 nan 8.300 nan 0.000 0.444 200 A N 3.521 126.492 122.820 0.252 0.000 2.319 200 A HA 0.805 5.125 4.320 -0.000 0.000 0.310 200 A C -1.423 176.317 177.584 0.260 0.000 1.152 200 A CA -0.466 51.804 52.037 0.388 0.000 0.783 200 A CB 0.324 19.612 19.000 0.481 0.000 1.184 200 A HN 0.505 nan 8.150 nan 0.000 0.474 201 F N 2.511 122.703 119.950 0.403 0.000 2.361 201 F HA 0.486 5.013 4.527 -0.000 0.000 0.364 201 F C 0.453 176.453 175.800 0.334 0.000 1.117 201 F CA -0.498 57.750 58.000 0.413 0.000 1.071 201 F CB 1.446 40.672 39.000 0.377 0.000 1.188 201 F HN 0.420 nan 8.300 nan 0.000 0.464 202 L N 2.858 124.394 121.223 0.522 0.000 3.184 202 L HA 0.206 4.546 4.340 -0.000 0.000 0.283 202 L C 0.205 177.436 176.870 0.601 0.000 1.218 202 L CA -0.503 54.674 54.840 0.562 0.000 1.028 202 L CB -0.476 41.976 42.059 0.654 0.000 1.400 202 L HN 0.628 nan 8.230 nan 0.000 0.591 203 H N -1.554 117.793 119.070 0.462 0.000 2.534 203 H HA 0.613 5.169 4.556 -0.000 0.000 0.364 203 H C 1.258 176.755 175.328 0.282 0.000 1.328 203 H CA -0.108 56.174 56.048 0.390 0.000 1.415 203 H CB 0.421 30.367 29.762 0.307 0.000 1.573 203 H HN 0.055 nan 8.280 nan 0.000 0.601 204 G N -0.216 108.764 108.800 0.299 0.000 2.155 204 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 204 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 204 G C -0.425 174.431 174.900 -0.074 0.000 0.983 204 G CA 0.227 45.398 45.100 0.118 0.000 0.676 204 G HN 0.830 nan 8.290 nan 0.000 0.528 205 N N 0.338 118.936 118.700 -0.170 0.000 2.370 205 N HA 0.450 5.190 4.740 -0.000 0.000 0.303 205 N C -2.477 172.656 175.510 -0.627 0.000 1.103 205 N CA -1.465 51.206 53.050 -0.633 0.000 0.848 205 N CB 2.448 40.133 38.487 -1.338 0.000 1.235 205 N HN -0.007 nan 8.380 nan 0.000 0.496 206 P HA 0.080 nan 4.420 nan 0.000 0.243 206 P C -0.524 176.670 177.300 -0.177 0.000 1.668 206 P CA -0.375 62.538 63.100 -0.311 0.000 0.898 206 P CB -0.660 30.886 31.700 -0.257 0.000 1.637 207 W N 0.719 122.029 121.300 0.016 0.000 2.601 207 W HA -0.109 4.551 4.660 -0.000 0.000 0.333 207 W C 0.932 177.516 176.519 0.109 0.000 1.080 207 W CA -0.656 56.741 57.345 0.085 0.000 1.212 207 W CB -0.154 29.400 29.460 0.156 0.000 1.127 207 W HN 0.104 nan 8.180 nan 0.000 0.558 208 L N 6.784 128.236 121.223 0.382 0.000 2.268 208 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 208 L C -0.358 176.553 176.870 0.069 0.000 1.064 208 L CA -0.644 54.316 54.840 0.201 0.000 0.824 208 L CB 0.209 42.366 42.059 0.164 0.000 1.202 208 L HN 0.466 nan 8.230 nan 0.000 0.433 209 c N 5.851 124.389 118.600 -0.103 0.000 2.365 209 c HA 0.405 4.975 4.570 -0.000 0.000 0.412 209 c C 0.362 174.151 174.090 -0.501 0.000 1.023 209 c CA -0.714 55.284 56.329 -0.552 0.000 1.287 209 c CB -2.325 39.635 42.510 -0.917 0.000 1.675 209 c HN 0.897 nan 8.230 nan 0.000 0.520 210 N N 0.241 118.846 118.700 -0.159 0.000 2.701 210 N HA 0.316 5.056 4.740 -0.000 0.000 0.290 210 N C 0.586 176.222 175.510 0.211 0.000 1.338 210 N CA -1.134 51.971 53.050 0.091 0.000 0.799 210 N CB -0.001 38.527 38.487 0.068 0.000 1.491 210 N HN 0.232 nan 8.380 nan 0.000 0.540 211 c N -0.355 118.381 118.600 0.226 0.000 2.403 211 c HA -0.087 4.483 4.570 -0.000 0.000 0.279 211 c C 1.521 175.725 174.090 0.190 0.000 1.269 211 c CA 0.893 57.353 56.329 0.218 0.000 1.774 211 c CB -1.316 41.280 42.510 0.143 0.000 1.993 211 c HN 0.761 nan 8.230 nan 0.000 0.496 212 E N -0.054 120.234 120.200 0.146 0.000 2.461 212 E HA 0.097 4.447 4.350 -0.000 0.000 0.196 212 E C 1.157 177.860 176.600 0.170 0.000 1.129 212 E CA 0.213 56.693 56.400 0.134 0.000 0.902 212 E CB -0.282 29.472 29.700 0.091 0.000 0.963 212 E HN 0.690 nan 8.360 nan 0.000 0.503 213 I N -0.028 120.662 120.570 0.201 0.000 4.050 213 I HA 0.093 4.263 4.170 -0.000 0.000 0.327 213 I C 0.538 176.827 176.117 0.287 0.000 1.473 213 I CA 0.072 61.512 61.300 0.233 0.000 1.124 213 I CB 0.382 38.468 38.000 0.143 0.000 1.129 213 I HN 0.122 nan 8.210 nan 0.000 0.428 214 L N 0.011 121.409 121.223 0.291 0.000 2.240 214 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 214 L C 2.277 179.308 176.870 0.269 0.000 1.106 214 L CA 1.023 56.024 54.840 0.269 0.000 0.793 214 L CB -0.605 41.587 42.059 0.222 0.000 0.927 214 L HN 0.398 nan 8.230 nan 0.000 0.446 215 Y N 0.559 120.989 120.300 0.215 0.000 2.114 215 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 215 Y C 2.475 178.593 175.900 0.363 0.000 1.143 215 Y CA 1.453 59.701 58.100 0.245 0.000 1.135 215 Y CB -0.572 38.014 38.460 0.210 0.000 0.980 215 Y HN 0.068 nan 8.280 nan 0.000 0.499 216 F N 1.598 121.577 119.950 0.049 0.000 2.126 216 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 216 F C 2.653 178.470 175.800 0.029 0.000 1.096 216 F CA 2.043 60.039 58.000 -0.007 0.000 1.255 216 F CB -0.838 38.151 39.000 -0.017 0.000 0.997 216 F HN 0.104 nan 8.300 nan 0.000 0.479 217 R N 0.271 120.798 120.500 0.044 0.000 2.080 217 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 217 R C 2.623 178.898 176.300 -0.042 0.000 1.137 217 R CA 1.805 57.883 56.100 -0.036 0.000 0.943 217 R CB -0.525 29.838 30.300 0.106 0.000 0.846 217 R HN 0.227 nan 8.270 nan 0.000 0.431 218 R N -0.381 120.121 120.500 0.004 0.000 2.091 218 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 218 R C 2.081 178.335 176.300 -0.078 0.000 1.136 218 R CA 2.087 58.174 56.100 -0.021 0.000 0.959 218 R CB -0.627 29.686 30.300 0.023 0.000 0.856 218 R HN 0.432 nan 8.270 nan 0.000 0.437 219 W N 1.467 122.600 121.300 -0.279 0.000 2.333 219 W HA -0.216 4.444 4.660 -0.000 0.000 0.316 219 W C 1.893 178.208 176.519 -0.340 0.000 1.215 219 W CA 1.706 58.864 57.345 -0.312 0.000 1.278 219 W CB -0.543 28.717 29.460 -0.333 0.000 1.154 219 W HN 0.060 nan 8.180 nan 0.000 0.486 220 L N 0.299 121.403 121.223 -0.198 0.000 2.043 220 L HA -0.350 3.990 4.340 -0.000 0.000 0.212 220 L C 2.664 179.260 176.870 -0.457 0.000 1.075 220 L CA 1.972 56.563 54.840 -0.416 0.000 0.752 220 L CB -1.040 40.757 42.059 -0.437 0.000 0.891 220 L HN 0.193 nan 8.230 nan 0.000 0.432 221 Q N -0.461 119.166 119.800 -0.289 0.000 2.016 221 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 221 Q C 1.869 177.680 176.000 -0.315 0.000 0.978 221 Q CA 1.510 57.181 55.803 -0.219 0.000 0.833 221 Q CB -0.195 28.486 28.738 -0.094 0.000 0.895 221 Q HN 0.511 nan 8.270 nan 0.000 0.427 222 D N 0.625 120.812 120.400 -0.354 0.000 2.182 222 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 222 D C 0.884 176.867 176.300 -0.528 0.000 0.986 222 D CA 0.990 54.765 54.000 -0.375 0.000 0.847 222 D CB -0.153 40.443 40.800 -0.341 0.000 0.942 222 D HN 0.294 nan 8.370 nan 0.000 0.467 223 N N -0.114 118.094 118.700 -0.819 0.000 2.235 223 N HA 0.188 4.928 4.740 -0.000 0.000 0.231 223 N C 1.186 176.256 175.510 -0.733 0.000 1.177 223 N CA -0.024 52.478 53.050 -0.913 0.000 0.874 223 N CB 1.175 38.676 38.487 -1.643 0.000 1.097 223 N HN -0.016 nan 8.380 nan 0.000 0.518 224 A N 1.538 124.010 122.820 -0.581 0.000 2.032 224 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 224 A C 1.883 179.192 177.584 -0.458 0.000 1.165 224 A CA 1.230 52.958 52.037 -0.515 0.000 0.645 224 A CB -0.202 18.517 19.000 -0.469 0.000 0.807 224 A HN 0.306 nan 8.150 nan 0.000 0.453 225 E N -0.196 119.762 120.200 -0.403 0.000 2.482 225 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 225 E C 0.282 176.674 176.600 -0.346 0.000 1.047 225 E CA 0.466 56.659 56.400 -0.345 0.000 0.869 225 E CB -0.128 29.418 29.700 -0.258 0.000 0.836 225 E HN 0.631 nan 8.360 nan 0.000 0.520 226 N N 0.612 119.100 118.700 -0.353 0.000 2.184 226 N HA 0.065 4.805 4.740 -0.000 0.000 0.206 226 N C -0.343 175.146 175.510 -0.035 0.000 1.151 226 N CA 0.119 53.075 53.050 -0.157 0.000 0.878 226 N CB 1.607 39.945 38.487 -0.248 0.000 1.014 226 N HN -0.093 nan 8.380 nan 0.000 0.512 227 V N 2.383 122.130 119.914 -0.277 0.000 2.364 227 V HA 0.328 4.447 4.120 -0.000 0.000 0.272 227 V C -0.646 175.268 176.094 -0.300 0.000 1.036 227 V CA -0.432 61.782 62.300 -0.143 0.000 0.880 227 V CB 0.033 31.762 31.823 -0.155 0.000 0.991 227 V HN 0.032 nan 8.190 nan 0.000 0.460 228 Y N 2.892 123.028 120.300 -0.274 0.000 2.630 228 Y HA 0.715 5.265 4.550 -0.000 0.000 0.337 228 Y C 0.105 175.995 175.900 -0.017 0.000 1.051 228 Y CA -1.283 56.684 58.100 -0.222 0.000 1.121 228 Y CB 1.722 39.987 38.460 -0.324 0.000 1.299 228 Y HN 0.296 nan 8.280 nan 0.000 0.498 229 V N 1.262 121.332 119.914 0.261 0.000 2.513 229 V HA 0.145 4.265 4.120 -0.000 0.000 0.299 229 V C -0.554 175.849 176.094 0.515 0.000 1.035 229 V CA -1.187 61.217 62.300 0.175 0.000 0.889 229 V CB 1.512 33.250 31.823 -0.141 0.000 0.988 229 V HN 0.770 nan 8.190 nan 0.000 0.440 230 W N 4.825 126.477 121.300 0.587 0.000 2.190 230 W HA 0.369 5.029 4.660 -0.000 0.000 0.330 230 W C -0.270 176.389 176.519 0.233 0.000 1.299 230 W CA -0.377 57.243 57.345 0.457 0.000 1.215 230 W CB 0.743 30.435 29.460 0.386 0.000 1.147 230 W HN 0.487 nan 8.180 nan 0.000 0.563 231 K N 4.683 124.647 120.400 -0.727 0.000 2.535 231 K HA 0.049 4.369 4.320 -0.000 0.000 0.253 231 K C -0.220 175.812 176.600 -0.948 0.000 0.953 231 K CA -0.626 55.328 56.287 -0.555 0.000 0.863 231 K CB 1.121 33.434 32.500 -0.312 0.000 1.111 231 K HN 0.329 nan 8.250 nan 0.000 0.431 232 Q N 1.824 121.351 119.800 -0.455 0.000 2.330 232 Q HA 0.181 4.521 4.340 -0.000 0.000 0.279 232 Q C 0.695 176.602 176.000 -0.155 0.000 1.024 232 Q CA 2.087 57.827 55.803 -0.105 0.000 0.900 232 Q CB 0.758 29.610 28.738 0.190 0.000 1.221 232 Q HN 0.853 nan 8.270 nan 0.000 0.396 233 G N 2.398 111.144 108.800 -0.089 0.000 2.132 233 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 233 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 233 G C 0.078 174.872 174.900 -0.176 0.000 0.989 233 G CA -0.030 45.018 45.100 -0.086 0.000 0.676 233 G HN 1.621 nan 8.290 nan 0.000 0.522 234 V N 0.122 119.827 119.914 -0.349 0.000 3.202 234 V HA -0.047 4.073 4.120 -0.000 0.000 0.258 234 V C 0.324 176.273 176.094 -0.242 0.000 1.750 234 V CA 1.713 63.723 62.300 -0.483 0.000 1.639 234 V CB 0.304 31.850 31.823 -0.461 0.000 0.838 234 V HN 0.497 nan 8.190 nan 0.000 0.434 235 D N 5.722 125.989 120.400 -0.221 0.000 3.058 235 D HA 0.375 5.015 4.640 -0.000 0.000 0.272 235 D C 1.025 177.265 176.300 -0.099 0.000 1.350 235 D CA 0.329 54.255 54.000 -0.124 0.000 0.863 235 D CB 0.666 41.406 40.800 -0.100 0.000 1.064 235 D HN 0.857 nan 8.370 nan 0.000 0.488 236 V N -0.321 119.527 119.914 -0.110 0.000 1.811 236 V HA -0.396 3.724 4.120 -0.000 0.000 0.070 236 V C 0.870 176.890 176.094 -0.124 0.000 0.464 236 V CA 1.198 63.434 62.300 -0.106 0.000 1.436 236 V CB -1.602 30.173 31.823 -0.079 0.000 1.695 236 V HN 0.476 nan 8.190 nan 0.000 0.836 237 K N -1.841 118.508 120.400 -0.085 0.000 3.196 237 K HA -0.249 4.071 4.320 -0.000 0.000 0.261 237 K C 0.472 177.050 176.600 -0.037 0.000 0.872 237 K CA 1.236 57.517 56.287 -0.011 0.000 0.645 237 K CB -1.632 30.928 32.500 0.101 0.000 1.433 237 K HN 1.343 nan 8.250 nan 0.000 0.471 238 A N 1.570 124.387 122.820 -0.005 0.000 3.095 238 A HA 0.532 4.852 4.320 -0.000 0.000 0.301 238 A C 0.253 177.923 177.584 0.144 0.000 1.432 238 A CA -0.378 51.697 52.037 0.063 0.000 1.140 238 A CB -0.056 18.953 19.000 0.016 0.000 1.174 238 A HN 0.458 nan 8.150 nan 0.000 0.546 239 M N -1.348 118.406 119.600 0.257 0.000 2.667 239 M HA 0.216 4.695 4.480 -0.000 0.000 0.229 239 M C -0.781 175.654 176.300 0.226 0.000 0.788 239 M CA 0.329 55.758 55.300 0.215 0.000 0.869 239 M CB -1.026 31.638 32.600 0.107 0.000 1.724 239 M HN 1.214 nan 8.290 nan 0.000 0.608 240 T N 2.770 117.392 114.554 0.114 0.000 0.587 240 T HA -0.030 4.320 4.350 -0.000 0.000 0.768 240 T C 0.028 174.618 174.700 -0.183 0.000 0.992 240 T CA 1.330 63.414 62.100 -0.026 0.000 4.050 240 T CB -0.663 68.197 68.868 -0.013 0.000 2.287 240 T HN 2.168 nan 8.240 nan 0.000 0.395 241 S N 3.899 119.327 115.700 -0.453 0.000 2.690 241 S HA 0.811 5.281 4.470 -0.000 0.000 0.285 241 S C 0.078 174.426 174.600 -0.419 0.000 1.135 241 S CA -0.354 57.359 58.200 -0.810 0.000 1.020 241 S CB 1.702 64.320 63.200 -0.971 0.000 1.159 241 S HN 0.948 nan 8.310 nan 0.000 0.534 242 N N -0.401 118.064 118.700 -0.392 0.000 3.111 242 N HA 0.071 4.811 4.740 -0.000 0.000 0.200 242 N C -0.387 174.975 175.510 -0.248 0.000 1.464 242 N CA -0.258 52.645 53.050 -0.244 0.000 0.758 242 N CB 0.824 39.226 38.487 -0.142 0.000 1.548 242 N HN 0.421 nan 8.380 nan 0.000 0.595 243 V N 1.579 121.271 119.914 -0.371 0.000 3.141 243 V HA 0.101 4.221 4.120 -0.000 0.000 0.265 243 V C 1.774 177.623 176.094 -0.409 0.000 1.126 243 V CA 2.110 64.144 62.300 -0.444 0.000 1.141 243 V CB -0.388 31.024 31.823 -0.685 0.000 0.743 243 V HN 0.595 nan 8.190 nan 0.000 0.492 244 A N -0.238 122.412 122.820 -0.284 0.000 2.238 244 A HA 0.017 4.337 4.320 -0.000 0.000 0.208 244 A C 2.308 179.934 177.584 0.070 0.000 1.177 244 A CA 1.108 53.148 52.037 0.005 0.000 0.804 244 A CB -0.413 18.652 19.000 0.109 0.000 0.823 244 A HN 0.765 nan 8.150 nan 0.000 0.482 245 S N -0.817 114.905 115.700 0.038 0.000 2.446 245 S HA 0.056 4.526 4.470 -0.000 0.000 0.225 245 S C 0.566 175.313 174.600 0.246 0.000 1.016 245 S CA 0.405 58.681 58.200 0.128 0.000 0.943 245 S CB -0.598 62.663 63.200 0.101 0.000 0.786 245 S HN 0.128 nan 8.310 nan 0.000 0.508 246 V N 2.924 122.959 119.914 0.202 0.000 2.439 246 V HA 0.335 4.455 4.120 -0.000 0.000 0.271 246 V C -0.247 175.998 176.094 0.252 0.000 1.040 246 V CA -0.056 62.403 62.300 0.264 0.000 1.002 246 V CB 0.087 31.923 31.823 0.022 0.000 1.000 246 V HN 0.510 nan 8.190 nan 0.000 0.477 247 Q N 3.012 123.068 119.800 0.426 0.000 2.421 247 Q HA 0.463 4.803 4.340 -0.000 0.000 0.280 247 Q C -1.120 175.135 176.000 0.425 0.000 1.085 247 Q CA -0.800 55.220 55.803 0.362 0.000 0.807 247 Q CB 2.163 31.080 28.738 0.299 0.000 1.405 247 Q HN 0.684 nan 8.270 nan 0.000 0.419 248 c N 2.725 121.516 118.600 0.319 0.000 2.663 248 c HA 0.041 4.611 4.570 -0.000 0.000 0.398 248 c C 0.246 174.463 174.090 0.213 0.000 1.356 248 c CA 0.127 56.608 56.329 0.253 0.000 1.629 248 c CB -1.545 41.054 42.510 0.149 0.000 2.402 248 c HN 0.886 nan 8.230 nan 0.000 0.598 249 D N 1.791 122.308 120.400 0.194 0.000 3.012 249 D HA -0.242 4.398 4.640 -0.000 0.000 0.222 249 D C 0.614 176.986 176.300 0.120 0.000 1.167 249 D CA 1.456 55.528 54.000 0.120 0.000 0.854 249 D CB -1.568 39.279 40.800 0.078 0.000 1.107 249 D HN 0.975 nan 8.370 nan 0.000 0.421 250 N N -1.356 117.447 118.700 0.170 0.000 2.782 250 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 250 N C -1.086 174.535 175.510 0.185 0.000 1.101 250 N CA 0.758 53.909 53.050 0.169 0.000 0.764 250 N CB -0.599 37.946 38.487 0.098 0.000 1.122 250 N HN 0.113 nan 8.380 nan 0.000 0.561 251 S N 0.626 116.464 115.700 0.230 0.000 2.416 251 S HA 0.090 4.560 4.470 -0.000 0.000 0.287 251 S C 0.825 175.596 174.600 0.284 0.000 1.139 251 S CA -0.482 57.891 58.200 0.289 0.000 1.058 251 S CB 1.140 64.594 63.200 0.423 0.000 0.967 251 S HN 0.295 nan 8.310 nan 0.000 0.495 252 D N 3.584 124.097 120.400 0.188 0.000 2.158 252 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 252 D C 1.025 177.348 176.300 0.037 0.000 0.995 252 D CA 1.356 55.427 54.000 0.118 0.000 0.846 252 D CB -0.057 40.792 40.800 0.082 0.000 0.941 252 D HN 0.449 nan 8.370 nan 0.000 0.456 253 K N -0.816 119.556 120.400 -0.046 0.000 2.525 253 K HA 0.098 4.418 4.320 -0.000 0.000 0.192 253 K C -0.295 175.784 176.600 -0.868 0.000 1.029 253 K CA 0.150 56.176 56.287 -0.435 0.000 1.029 253 K CB 0.069 32.224 32.500 -0.577 0.000 0.814 253 K HN 0.229 nan 8.250 nan 0.000 0.503 254 F N 1.375 121.373 119.950 0.079 0.000 2.564 254 F HA 0.226 4.753 4.527 -0.000 0.000 0.329 254 F C -2.360 173.505 175.800 0.108 0.000 1.458 254 F CA -2.733 55.317 58.000 0.084 0.000 1.117 254 F CB 0.642 39.699 39.000 0.094 0.000 1.383 254 F HN -0.174 nan 8.300 nan 0.000 0.571 255 P HA 0.012 nan 4.420 nan 0.000 0.266 255 P C 1.092 178.515 177.300 0.206 0.000 1.195 255 P CA 0.205 63.439 63.100 0.224 0.000 0.768 255 P CB 2.121 34.007 31.700 0.310 0.000 0.838 256 V N 3.204 123.235 119.914 0.194 0.000 2.343 256 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 256 V C 2.391 178.570 176.094 0.142 0.000 1.051 256 V CA 2.352 64.722 62.300 0.117 0.000 1.036 256 V CB -1.923 29.851 31.823 -0.081 0.000 0.654 256 V HN 0.651 nan 8.190 nan 0.000 0.451 257 Y N 0.592 120.837 120.300 -0.090 0.000 2.569 257 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 257 Y C 1.995 177.880 175.900 -0.024 0.000 1.144 257 Y CA 1.177 59.220 58.100 -0.094 0.000 1.321 257 Y CB -0.413 37.956 38.460 -0.151 0.000 0.982 257 Y HN 0.134 nan 8.280 nan 0.000 0.558 258 K N -0.119 120.049 120.400 -0.387 0.000 2.358 258 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 258 K C -0.471 176.087 176.600 -0.070 0.000 1.030 258 K CA -0.504 55.560 56.287 -0.372 0.000 1.097 258 K CB 0.060 32.251 32.500 -0.515 0.000 0.862 258 K HN 0.234 nan 8.250 nan 0.000 0.534 259 Y N 2.743 123.005 120.300 -0.064 0.000 2.729 259 Y HA -0.025 4.525 4.550 -0.000 0.000 0.331 259 Y C -1.847 174.054 175.900 0.002 0.000 1.208 259 Y CA -2.125 55.984 58.100 0.014 0.000 1.521 259 Y CB 0.703 39.193 38.460 0.051 0.000 1.233 259 Y HN -0.004 nan 8.280 nan 0.000 0.539 260 P HA 0.021 nan 4.420 nan 0.000 0.213 260 P C 0.475 177.380 177.300 -0.659 0.000 1.170 260 P CA 2.296 65.126 63.100 -0.449 0.000 0.893 260 P CB -0.005 31.537 31.700 -0.263 0.000 0.784 261 G N -0.204 107.890 108.800 -1.177 0.000 2.256 261 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.272 261 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.272 261 G C -0.294 174.450 174.900 -0.259 0.000 1.076 261 G CA -0.316 44.363 45.100 -0.703 0.000 0.882 261 G HN 0.301 nan 8.290 nan 0.000 0.497 262 K N 0.035 120.311 120.400 -0.207 0.000 2.436 262 K HA 0.413 4.733 4.320 -0.000 0.000 0.282 262 K C 1.411 177.991 176.600 -0.034 0.000 1.044 262 K CA 0.789 57.021 56.287 -0.091 0.000 1.028 262 K CB 0.592 33.057 32.500 -0.060 0.000 0.919 262 K HN 1.489 nan 8.250 nan 0.000 0.474 263 G N 2.136 110.923 108.800 -0.022 0.000 2.182 263 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 263 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 263 G C -0.043 174.868 174.900 0.017 0.000 1.042 263 G CA -0.378 44.723 45.100 0.002 0.000 0.775 263 G HN 0.605 nan 8.290 nan 0.000 0.501 264 c N -0.065 118.543 118.600 0.013 0.000 2.454 264 c HA 0.764 5.334 4.570 -0.000 0.000 0.336 264 c C -0.962 173.148 174.090 0.033 0.000 1.189 264 c CA -1.196 55.156 56.329 0.038 0.000 1.877 264 c CB 1.250 43.793 42.510 0.055 0.000 2.348 264 c HN 0.527 nan 8.230 nan 0.000 0.508 265 P HA 0.329 nan 4.420 nan 0.000 0.276 265 P C 0.059 177.386 177.300 0.045 0.000 1.261 265 P CA -0.155 62.969 63.100 0.040 0.000 0.800 265 P CB 0.389 32.114 31.700 0.043 0.000 1.066 266 T N 0.000 114.578 114.554 0.040 0.000 3.816 266 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 266 T CA 0.000 62.126 62.100 0.044 0.000 1.349 266 T CB 0.000 68.888 68.868 0.033 0.000 0.612 266 T HN 0.000 nan 8.240 nan 0.000 0.658