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 2no9_1_A DATA FIRST_RESID 19 DATA SEQUENCE TRIKKISIEG NIAAGKSTFV NILKQLSEDW EVVPEPVARW SNVQSTQDEF DATA SEQUENCE EELTMSQKNG GNVLQMMYEK PERWSFTFQT YACLSRIRAQ LASLNGKLKD DATA SEQUENCE AEKPVLFFER SVYSDRYIFA SNLYESESMN ETEWTIYQDW HDWMNNQFGQ DATA SEQUENCE SLELDGIIYL QATPETCLHR IYLRGRNEEQ GIPLEYLEKL HYKHESWLLH DATA SEQUENCE RTLKTNFDYL QEVPILTLDV NEDFKDKYES LVEKVKEFLS TL 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.678 174.700 -0.036 0.000 1.109 19 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 19 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 20 R N 0.550 121.030 120.500 -0.033 0.000 2.316 20 R HA 0.277 4.617 4.340 -0.000 0.000 0.202 20 R C 0.394 176.665 176.300 -0.049 0.000 1.029 20 R CA -0.147 55.931 56.100 -0.036 0.000 1.018 20 R CB -0.450 29.834 30.300 -0.026 0.000 0.888 20 R HN 0.511 nan 8.270 nan 0.000 0.471 21 I N 2.820 123.356 120.570 -0.056 0.000 2.533 21 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 21 I C 0.383 176.427 176.117 -0.122 0.000 1.109 21 I CA 0.052 61.302 61.300 -0.083 0.000 1.412 21 I CB 0.743 38.696 38.000 -0.079 0.000 1.396 21 I HN 0.029 nan 8.210 nan 0.000 0.543 22 K N 6.877 127.180 120.400 -0.162 0.000 2.276 22 K HA 0.297 4.617 4.320 -0.000 0.000 0.283 22 K C -0.559 175.846 176.600 -0.325 0.000 1.044 22 K CA -0.463 55.698 56.287 -0.211 0.000 0.944 22 K CB 0.946 33.316 32.500 -0.216 0.000 1.012 22 K HN 0.444 nan 8.250 nan 0.000 0.472 23 K N 3.457 123.673 120.400 -0.306 0.000 2.307 23 K HA 0.422 4.742 4.320 -0.000 0.000 0.263 23 K C -0.585 175.799 176.600 -0.360 0.000 0.973 23 K CA -0.550 55.458 56.287 -0.466 0.000 0.846 23 K CB 1.195 33.473 32.500 -0.371 0.000 1.100 23 K HN 0.296 nan 8.250 nan 0.000 0.438 24 I N 2.534 122.829 120.570 -0.457 0.000 2.447 24 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 24 I C 0.077 176.184 176.117 -0.017 0.000 1.023 24 I CA -0.503 60.701 61.300 -0.159 0.000 1.083 24 I CB 1.531 39.421 38.000 -0.182 0.000 1.245 24 I HN 0.616 nan 8.210 nan 0.000 0.434 25 S N 7.612 123.411 115.700 0.166 0.000 2.541 25 S HA 0.677 5.147 4.470 -0.000 0.000 0.283 25 S C -0.504 174.275 174.600 0.298 0.000 1.196 25 S CA -0.686 57.702 58.200 0.312 0.000 1.062 25 S CB 1.327 64.789 63.200 0.438 0.000 1.009 25 S HN 0.344 nan 8.310 nan 0.000 0.502 26 I N 3.387 124.152 120.570 0.326 0.000 2.312 26 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 26 I C 0.145 176.443 176.117 0.302 0.000 1.008 26 I CA -0.368 61.100 61.300 0.279 0.000 1.226 26 I CB 0.734 38.889 38.000 0.260 0.000 1.371 26 I HN 0.717 nan 8.210 nan 0.000 0.468 27 E N 4.033 124.407 120.200 0.289 0.000 2.277 27 E HA 0.859 5.209 4.350 -0.000 0.000 0.266 27 E C 0.005 176.805 176.600 0.333 0.000 0.901 27 E CA -0.670 55.953 56.400 0.370 0.000 0.782 27 E CB 3.207 33.109 29.700 0.337 0.000 1.228 27 E HN 0.853 nan 8.360 nan 0.000 0.424 28 G N 1.351 110.307 108.800 0.259 0.000 2.337 28 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.298 28 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.298 28 G C -0.850 173.980 174.900 -0.117 0.000 1.335 28 G CA -0.920 44.133 45.100 -0.077 0.000 0.875 28 G HN 0.334 nan 8.290 nan 0.000 0.579 29 N N -0.889 117.728 118.700 -0.138 0.000 2.294 29 N HA 0.379 5.119 4.740 -0.000 0.000 0.248 29 N C 0.790 176.437 175.510 0.229 0.000 1.300 29 N CA -0.543 52.565 53.050 0.095 0.000 0.925 29 N CB 0.322 38.864 38.487 0.091 0.000 1.188 29 N HN 0.474 nan 8.380 nan 0.000 0.512 30 I N 1.333 122.083 120.570 0.301 0.000 2.683 30 I HA -0.016 4.154 4.170 -0.000 0.000 0.286 30 I C 1.211 177.437 176.117 0.181 0.000 1.175 30 I CA 0.434 61.905 61.300 0.285 0.000 1.429 30 I CB 0.168 38.372 38.000 0.340 0.000 1.371 30 I HN 0.694 nan 8.210 nan 0.000 0.569 31 A N 4.620 127.532 122.820 0.153 0.000 2.847 31 A HA -0.270 4.050 4.320 -0.000 0.000 0.263 31 A C 1.747 179.385 177.584 0.090 0.000 1.391 31 A CA 0.978 53.078 52.037 0.105 0.000 0.866 31 A CB -1.894 17.155 19.000 0.082 0.000 1.057 31 A HN 1.036 nan 8.150 nan 0.000 0.673 32 A N -1.198 121.680 122.820 0.096 0.000 1.972 32 A HA 0.413 4.733 4.320 -0.000 0.000 0.219 32 A C 2.516 180.139 177.584 0.065 0.000 1.169 32 A CA 2.133 54.206 52.037 0.059 0.000 0.635 32 A CB -0.472 18.548 19.000 0.035 0.000 0.810 32 A HN 2.753 nan 8.150 nan 0.000 0.446 33 G N -1.507 107.352 108.800 0.100 0.000 2.157 33 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.114 33 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.114 33 G C 0.580 175.589 174.900 0.182 0.000 1.041 33 G CA 0.402 45.584 45.100 0.137 0.000 0.714 33 G HN 0.409 nan 8.290 nan 0.000 0.492 34 K N 0.606 121.104 120.400 0.163 0.000 2.031 34 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 34 K C 2.833 179.547 176.600 0.191 0.000 1.049 34 K CA 1.631 58.036 56.287 0.197 0.000 0.939 34 K CB -0.178 32.436 32.500 0.190 0.000 0.717 34 K HN 0.462 nan 8.250 nan 0.000 0.438 35 S N 0.534 116.316 115.700 0.137 0.000 2.383 35 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 35 S C 1.990 176.638 174.600 0.081 0.000 1.026 35 S CA 1.651 59.908 58.200 0.095 0.000 0.981 35 S CB -0.490 62.746 63.200 0.060 0.000 0.818 35 S HN 0.165 nan 8.310 nan 0.000 0.472 36 T N 1.725 116.336 114.554 0.095 0.000 2.652 36 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 36 T C 1.307 176.101 174.700 0.156 0.000 1.039 36 T CA 1.650 63.781 62.100 0.052 0.000 1.153 36 T CB -0.717 68.171 68.868 0.034 0.000 0.863 36 T HN 0.480 nan 8.240 nan 0.000 0.428 37 F N 1.292 121.345 119.950 0.171 0.000 2.069 37 F HA -0.084 4.443 4.527 0.000 0.000 0.298 37 F C 2.407 178.280 175.800 0.121 0.000 1.113 37 F CA 0.793 58.942 58.000 0.248 0.000 1.214 37 F CB -0.796 38.317 39.000 0.189 0.000 0.978 37 F HN -0.049 nan 8.300 nan 0.000 0.474 38 V N 0.590 120.481 119.914 -0.038 0.000 2.719 38 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 38 V C 1.925 177.916 176.094 -0.173 0.000 1.065 38 V CA 1.887 64.030 62.300 -0.261 0.000 1.086 38 V CB -0.595 31.146 31.823 -0.138 0.000 0.700 38 V HN 0.351 nan 8.190 nan 0.000 0.467 39 N N 0.089 118.749 118.700 -0.066 0.000 2.331 39 N HA 0.033 4.772 4.740 -0.000 0.000 0.180 39 N C 1.632 177.110 175.510 -0.053 0.000 1.019 39 N CA 1.465 54.492 53.050 -0.039 0.000 0.881 39 N CB -0.067 38.405 38.487 -0.024 0.000 0.972 39 N HN 0.473 nan 8.380 nan 0.000 0.435 40 I N 0.128 120.650 120.570 -0.080 0.000 2.235 40 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 40 I C 2.127 178.235 176.117 -0.015 0.000 1.085 40 I CA 0.329 61.588 61.300 -0.068 0.000 1.378 40 I CB -0.125 37.802 38.000 -0.121 0.000 1.076 40 I HN 0.002 nan 8.210 nan 0.000 0.415 41 L N 2.019 123.167 121.223 -0.125 0.000 2.051 41 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 41 L C 2.508 179.448 176.870 0.116 0.000 1.076 41 L CA 2.066 56.834 54.840 -0.119 0.000 0.758 41 L CB -0.639 41.044 42.059 -0.627 0.000 0.890 41 L HN 0.258 nan 8.230 nan 0.000 0.433 42 K N -1.333 119.111 120.400 0.074 0.000 2.442 42 K HA -0.103 4.217 4.320 -0.000 0.000 0.198 42 K C 1.825 178.559 176.600 0.223 0.000 1.042 42 K CA 1.194 57.662 56.287 0.302 0.000 0.958 42 K CB -0.562 32.066 32.500 0.214 0.000 0.766 42 K HN 0.487 nan 8.250 nan 0.000 0.474 43 Q N 1.655 121.521 119.800 0.110 0.000 2.369 43 Q HA 0.113 4.453 4.340 -0.000 0.000 0.206 43 Q C 1.965 177.961 176.000 -0.008 0.000 0.963 43 Q CA 1.139 56.969 55.803 0.045 0.000 0.894 43 Q CB -0.770 27.984 28.738 0.027 0.000 0.965 43 Q HN 0.530 nan 8.270 nan 0.000 0.475 44 L N -0.082 121.123 121.223 -0.030 0.000 2.376 44 L HA 0.130 4.470 4.340 -0.000 0.000 0.219 44 L C 1.151 177.765 176.870 -0.427 0.000 1.133 44 L CA 0.723 55.445 54.840 -0.197 0.000 0.816 44 L CB 0.335 42.269 42.059 -0.209 0.000 0.933 44 L HN 0.335 nan 8.230 nan 0.000 0.449 45 S N -1.719 113.697 115.700 -0.473 0.000 2.541 45 S HA 0.488 4.958 4.470 -0.000 0.000 0.271 45 S C 0.447 174.917 174.600 -0.216 0.000 1.133 45 S CA 0.114 57.998 58.200 -0.528 0.000 0.876 45 S CB 1.893 64.400 63.200 -1.156 0.000 1.105 45 S HN 0.097 nan 8.310 nan 0.000 0.470 46 E N 1.298 121.413 120.200 -0.141 0.000 2.435 46 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 46 E C 0.564 177.173 176.600 0.016 0.000 1.029 46 E CA 1.027 57.406 56.400 -0.036 0.000 0.865 46 E CB -0.417 29.261 29.700 -0.036 0.000 0.833 46 E HN 0.707 nan 8.360 nan 0.000 0.510 47 D N -1.244 119.157 120.400 0.001 0.000 2.339 47 D HA 0.043 4.683 4.640 -0.000 0.000 0.217 47 D C -0.501 176.015 176.300 0.360 0.000 1.050 47 D CA -0.111 53.960 54.000 0.118 0.000 0.856 47 D CB 0.036 40.893 40.800 0.095 0.000 0.922 47 D HN 0.474 nan 8.370 nan 0.000 0.518 48 W N 1.897 123.233 121.300 0.059 0.000 2.376 48 W HA 0.447 5.107 4.660 0.000 0.000 0.312 48 W C 0.677 177.279 176.519 0.137 0.000 1.060 48 W CA -0.797 56.628 57.345 0.132 0.000 1.221 48 W CB 0.911 30.537 29.460 0.278 0.000 1.281 48 W HN -0.326 nan 8.180 nan 0.000 0.456 49 E N 1.053 121.441 120.200 0.314 0.000 2.410 49 E HA 0.662 5.012 4.350 -0.000 0.000 0.269 49 E C -1.324 175.438 176.600 0.269 0.000 0.937 49 E CA -1.097 55.447 56.400 0.240 0.000 0.793 49 E CB 3.102 32.887 29.700 0.142 0.000 1.314 49 E HN 0.050 nan 8.360 nan 0.000 0.447 50 V N 0.962 121.013 119.914 0.228 0.000 2.656 50 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 50 V C -0.537 175.676 176.094 0.197 0.000 1.051 50 V CA -0.859 61.589 62.300 0.246 0.000 0.893 50 V CB 2.110 34.046 31.823 0.188 0.000 0.999 50 V HN 0.389 nan 8.190 nan 0.000 0.426 51 V N 6.053 126.121 119.914 0.256 0.000 2.311 51 V HA 0.368 4.488 4.120 -0.000 0.000 0.275 51 V C -2.333 173.839 176.094 0.130 0.000 1.022 51 V CA -1.862 60.547 62.300 0.182 0.000 0.830 51 V CB 1.219 33.162 31.823 0.201 0.000 1.012 51 V HN 0.727 nan 8.190 nan 0.000 0.452 52 P HA 0.150 nan 4.420 nan 0.000 0.272 52 P C -0.145 177.140 177.300 -0.026 0.000 1.230 52 P CA -0.363 62.751 63.100 0.023 0.000 0.788 52 P CB 0.702 32.392 31.700 -0.017 0.000 0.949 53 E N 2.603 122.778 120.200 -0.042 0.000 2.376 53 E HA 0.062 4.412 4.350 -0.000 0.000 0.266 53 E C -1.659 174.741 176.600 -0.334 0.000 1.009 53 E CA -1.624 54.703 56.400 -0.121 0.000 0.902 53 E CB 0.090 29.744 29.700 -0.076 0.000 0.972 53 E HN 0.270 nan 8.360 nan 0.000 0.439 54 P HA -0.019 nan 4.420 nan 0.000 0.246 54 P C 0.665 177.228 177.300 -1.229 0.000 1.686 54 P CA 0.029 62.776 63.100 -0.588 0.000 0.867 54 P CB 0.166 31.660 31.700 -0.344 0.000 1.733 55 V N 1.080 120.285 119.914 -1.180 0.000 2.380 55 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 55 V C 2.152 177.932 176.094 -0.523 0.000 1.063 55 V CA 2.587 64.215 62.300 -1.120 0.000 1.055 55 V CB -0.872 30.653 31.823 -0.496 0.000 0.657 55 V HN 0.301 nan 8.190 nan 0.000 0.455 56 A N -0.165 122.449 122.820 -0.342 0.000 1.969 56 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 56 A C 2.171 179.703 177.584 -0.086 0.000 1.169 56 A CA 1.352 53.300 52.037 -0.148 0.000 0.635 56 A CB -0.478 18.456 19.000 -0.110 0.000 0.810 56 A HN 0.510 nan 8.150 nan 0.000 0.445 57 R N -1.022 119.385 120.500 -0.155 0.000 2.237 57 R HA -0.108 4.232 4.340 -0.000 0.000 0.219 57 R C 1.408 177.893 176.300 0.308 0.000 1.080 57 R CA 0.763 56.886 56.100 0.039 0.000 0.995 57 R CB -0.434 29.870 30.300 0.007 0.000 0.875 57 R HN 0.815 nan 8.270 nan 0.000 0.462 58 W N 0.069 121.451 121.300 0.137 0.000 2.704 58 W HA 0.139 4.799 4.660 0.000 0.000 0.266 58 W C 2.012 178.622 176.519 0.152 0.000 1.266 58 W CA 0.525 57.990 57.345 0.200 0.000 1.377 58 W CB -0.976 28.612 29.460 0.214 0.000 1.082 58 W HN 0.099 nan 8.180 nan 0.000 0.608 59 S N -0.702 115.180 115.700 0.302 0.000 2.558 59 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 59 S C 0.479 175.144 174.600 0.107 0.000 0.975 59 S CA 0.070 58.379 58.200 0.182 0.000 0.912 59 S CB -0.504 62.778 63.200 0.136 0.000 0.776 59 S HN 0.299 nan 8.310 nan 0.000 0.526 60 N N 0.781 119.547 118.700 0.110 0.000 2.640 60 N HA 0.328 5.068 4.740 -0.000 0.000 0.262 60 N C -1.581 173.979 175.510 0.082 0.000 1.174 60 N CA -0.368 52.721 53.050 0.066 0.000 0.791 60 N CB 1.544 40.056 38.487 0.041 0.000 1.279 60 N HN 0.001 nan 8.380 nan 0.000 0.535 61 V N 2.863 122.809 119.914 0.054 0.000 2.488 61 V HA 0.243 4.363 4.120 -0.000 0.000 0.277 61 V C -0.007 176.094 176.094 0.013 0.000 1.046 61 V CA 0.300 62.619 62.300 0.033 0.000 0.986 61 V CB 1.115 32.878 31.823 -0.101 0.000 0.989 61 V HN 0.652 nan 8.190 nan 0.000 0.475 62 Q N 2.765 122.596 119.800 0.053 0.000 2.340 62 Q HA 0.584 4.924 4.340 -0.000 0.000 0.276 62 Q C -0.846 175.192 176.000 0.063 0.000 1.048 62 Q CA -0.533 55.295 55.803 0.042 0.000 0.832 62 Q CB 2.689 31.455 28.738 0.047 0.000 1.373 62 Q HN 0.873 nan 8.270 nan 0.000 0.409 63 S N -0.108 115.616 115.700 0.039 0.000 2.677 63 S HA 0.573 5.043 4.470 -0.000 0.000 0.304 63 S C -0.241 174.381 174.600 0.038 0.000 1.108 63 S CA -0.682 57.547 58.200 0.049 0.000 0.944 63 S CB 1.973 65.192 63.200 0.031 0.000 1.127 63 S HN 0.466 nan 8.310 nan 0.000 0.511 64 T N 1.327 115.904 114.554 0.038 0.000 2.901 64 T HA 0.228 4.578 4.350 -0.000 0.000 0.301 64 T C -0.077 174.635 174.700 0.020 0.000 1.012 64 T CA -0.146 61.970 62.100 0.027 0.000 1.135 64 T CB -0.005 68.878 68.868 0.025 0.000 0.936 64 T HN 0.632 nan 8.240 nan 0.000 0.539 65 Q N 2.652 122.460 119.800 0.014 0.000 2.354 65 Q HA 0.192 4.532 4.340 -0.000 0.000 0.244 65 Q C -0.107 175.897 176.000 0.007 0.000 0.969 65 Q CA -0.534 55.277 55.803 0.013 0.000 0.885 65 Q CB 0.730 29.474 28.738 0.010 0.000 1.241 65 Q HN 0.733 nan 8.270 nan 0.000 0.461 66 D N 0.316 120.728 120.400 0.021 0.000 2.382 66 D HA -0.094 4.546 4.640 -0.000 0.000 0.240 66 D C 0.889 177.176 176.300 -0.022 0.000 1.146 66 D CA 0.216 54.230 54.000 0.023 0.000 0.897 66 D CB 0.814 41.661 40.800 0.078 0.000 1.197 66 D HN 0.593 nan 8.370 nan 0.000 0.432 67 E N 1.473 121.598 120.200 -0.124 0.000 2.268 67 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 67 E C 1.151 177.548 176.600 -0.339 0.000 0.995 67 E CA 1.030 57.257 56.400 -0.287 0.000 0.836 67 E CB -0.319 29.101 29.700 -0.466 0.000 0.763 67 E HN 0.576 nan 8.360 nan 0.000 0.491 68 F N 1.450 121.404 119.950 0.007 0.000 2.437 68 F HA 0.171 4.698 4.527 -0.000 0.000 0.288 68 F C 2.276 178.080 175.800 0.006 0.000 1.085 68 F CA 0.291 58.295 58.000 0.006 0.000 1.430 68 F CB 0.176 39.180 39.000 0.006 0.000 1.120 68 F HN -0.102 nan 8.300 nan 0.000 0.556 69 E N 1.000 121.307 120.200 0.180 0.000 2.110 69 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 69 E C 1.863 178.499 176.600 0.060 0.000 0.988 69 E CA 1.543 58.005 56.400 0.103 0.000 0.804 69 E CB -0.416 29.333 29.700 0.081 0.000 0.745 69 E HN 0.638 nan 8.360 nan 0.000 0.458 70 E N 1.267 121.489 120.200 0.036 0.000 2.268 70 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 70 E C 2.013 178.625 176.600 0.020 0.000 0.995 70 E CA 0.590 57.001 56.400 0.017 0.000 0.836 70 E CB -0.377 29.320 29.700 -0.004 0.000 0.763 70 E HN 0.238 nan 8.360 nan 0.000 0.491 71 L N 1.292 122.534 121.223 0.032 0.000 2.275 71 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 71 L C 2.199 179.092 176.870 0.038 0.000 1.119 71 L CA 1.539 56.400 54.840 0.036 0.000 0.790 71 L CB -0.342 41.751 42.059 0.056 0.000 0.919 71 L HN 0.403 nan 8.230 nan 0.000 0.443 72 T N -5.240 109.340 114.554 0.043 0.000 3.016 72 T HA 0.286 4.636 4.350 -0.000 0.000 0.271 72 T C 0.178 174.895 174.700 0.028 0.000 0.968 72 T CA -0.348 61.773 62.100 0.035 0.000 0.891 72 T CB 0.436 69.329 68.868 0.040 0.000 1.149 72 T HN -0.015 nan 8.240 nan 0.000 0.524 73 M N 3.365 122.982 119.600 0.028 0.000 2.326 73 M HA 0.653 5.133 4.480 -0.000 0.000 0.306 73 M C -0.397 175.913 176.300 0.017 0.000 1.054 73 M CA -0.999 54.315 55.300 0.022 0.000 0.922 73 M CB 2.129 34.745 32.600 0.026 0.000 1.632 73 M HN 0.204 nan 8.290 nan 0.000 0.436 74 S N 2.815 118.523 115.700 0.013 0.000 2.592 74 S HA 0.416 4.886 4.470 -0.000 0.000 0.271 74 S C -0.110 174.496 174.600 0.010 0.000 1.326 74 S CA -0.570 57.636 58.200 0.010 0.000 1.024 74 S CB 0.734 63.939 63.200 0.008 0.000 0.921 74 S HN 0.759 nan 8.310 nan 0.000 0.527 75 Q N 1.827 121.632 119.800 0.009 0.000 2.348 75 Q HA 0.240 4.580 4.340 -0.000 0.000 0.251 75 Q C -0.385 175.620 176.000 0.008 0.000 1.113 75 Q CA 0.495 56.304 55.803 0.010 0.000 0.902 75 Q CB 0.013 28.756 28.738 0.009 0.000 1.333 75 Q HN 0.577 nan 8.270 nan 0.000 0.457 76 K N 2.936 123.341 120.400 0.008 0.000 2.219 76 K HA 0.181 4.501 4.320 -0.000 0.000 0.258 76 K C -0.313 176.290 176.600 0.005 0.000 1.008 76 K CA -0.610 55.680 56.287 0.005 0.000 0.928 76 K CB 0.534 33.036 32.500 0.004 0.000 0.983 76 K HN 0.559 nan 8.250 nan 0.000 0.484 77 N N 0.846 119.548 118.700 0.003 0.000 2.420 77 N HA 0.088 4.828 4.740 -0.000 0.000 0.262 77 N C 0.129 175.637 175.510 -0.003 0.000 1.144 77 N CA 0.126 53.178 53.050 0.003 0.000 0.952 77 N CB 1.083 39.571 38.487 0.003 0.000 1.081 77 N HN 0.664 nan 8.380 nan 0.000 0.480 78 G N 0.463 109.261 108.800 -0.004 0.000 2.510 78 G HA2 0.513 4.473 3.960 -0.000 0.000 0.280 78 G HA3 0.513 4.473 3.960 -0.000 0.000 0.280 78 G C 0.485 175.368 174.900 -0.029 0.000 1.386 78 G CA -0.533 44.555 45.100 -0.019 0.000 1.047 78 G HN 0.518 nan 8.290 nan 0.000 0.527 79 G N -1.123 107.643 108.800 -0.056 0.000 2.684 79 G HA2 0.317 4.277 3.960 -0.000 0.000 0.255 79 G HA3 0.317 4.277 3.960 -0.000 0.000 0.255 79 G C -0.139 174.727 174.900 -0.056 0.000 1.219 79 G CA -0.390 44.661 45.100 -0.081 0.000 0.901 79 G HN 0.540 nan 8.290 nan 0.000 0.548 80 N N 0.144 118.801 118.700 -0.072 0.000 2.776 80 N HA 0.118 4.858 4.740 -0.000 0.000 0.245 80 N C 0.693 176.164 175.510 -0.065 0.000 1.121 80 N CA -0.555 52.483 53.050 -0.020 0.000 0.852 80 N CB 1.425 39.906 38.487 -0.009 0.000 1.142 80 N HN 0.158 nan 8.380 nan 0.000 0.514 81 V N 3.863 123.763 119.914 -0.023 0.000 3.041 81 V HA -0.052 4.068 4.120 -0.000 0.000 0.260 81 V C 1.839 177.977 176.094 0.073 0.000 1.105 81 V CA 0.912 63.181 62.300 -0.052 0.000 1.125 81 V CB -0.350 31.463 31.823 -0.016 0.000 0.730 81 V HN 0.557 nan 8.190 nan 0.000 0.479 82 L N 0.343 121.660 121.223 0.158 0.000 2.005 82 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 82 L C 2.477 179.235 176.870 -0.187 0.000 1.072 82 L CA 2.720 57.552 54.840 -0.013 0.000 0.744 82 L CB -0.856 41.347 42.059 0.239 0.000 0.895 82 L HN 0.482 nan 8.230 nan 0.000 0.433 83 Q N -0.993 118.797 119.800 -0.018 0.000 2.096 83 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 83 Q C 2.214 178.181 176.000 -0.056 0.000 0.982 83 Q CA 2.358 58.172 55.803 0.020 0.000 0.850 83 Q CB -0.181 28.566 28.738 0.015 0.000 0.901 83 Q HN 0.569 nan 8.270 nan 0.000 0.422 84 M N -0.225 119.270 119.600 -0.175 0.000 2.080 84 M HA -0.231 4.249 4.480 -0.000 0.000 0.260 84 M C 2.415 178.664 176.300 -0.084 0.000 1.068 84 M CA 1.523 56.646 55.300 -0.294 0.000 1.109 84 M CB -0.340 31.768 32.600 -0.820 0.000 1.342 84 M HN 0.382 nan 8.290 nan 0.000 0.405 85 M N -0.493 119.025 119.600 -0.138 0.000 2.108 85 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 85 M C 1.935 178.146 176.300 -0.149 0.000 1.066 85 M CA 2.068 57.280 55.300 -0.148 0.000 1.107 85 M CB -0.527 31.721 32.600 -0.585 0.000 1.356 85 M HN 0.301 nan 8.290 nan 0.000 0.406 86 Y N 0.333 120.539 120.300 -0.156 0.000 2.242 86 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 86 Y C 2.391 178.238 175.900 -0.089 0.000 1.137 86 Y CA 1.109 59.111 58.100 -0.163 0.000 1.181 86 Y CB -0.055 38.307 38.460 -0.163 0.000 0.989 86 Y HN 0.371 nan 8.280 nan 0.000 0.527 87 E N 0.247 120.519 120.200 0.119 0.000 2.028 87 E HA -0.131 4.218 4.350 -0.000 0.000 0.190 87 E C 0.843 177.512 176.600 0.115 0.000 0.984 87 E CA 0.857 57.312 56.400 0.093 0.000 0.800 87 E CB 0.148 29.893 29.700 0.075 0.000 0.758 87 E HN 0.055 nan 8.360 nan 0.000 0.448 88 K N 0.695 121.210 120.400 0.192 0.000 2.753 88 K HA 0.144 4.464 4.320 -0.000 0.000 0.185 88 K C -2.244 174.466 176.600 0.182 0.000 1.071 88 K CA -1.695 54.706 56.287 0.191 0.000 0.999 88 K CB 1.334 33.967 32.500 0.221 0.000 1.244 88 K HN -0.124 nan 8.250 nan 0.000 0.594 89 P HA -0.230 nan 4.420 nan 0.000 0.216 89 P C 0.918 178.254 177.300 0.061 0.000 1.150 89 P CA 1.260 64.408 63.100 0.079 0.000 0.837 89 P CB 0.271 31.999 31.700 0.047 0.000 0.786 90 E N 0.464 120.678 120.200 0.023 0.000 2.204 90 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 90 E C 2.057 178.608 176.600 -0.080 0.000 0.990 90 E CA 1.141 57.532 56.400 -0.015 0.000 0.821 90 E CB -0.634 29.053 29.700 -0.023 0.000 0.750 90 E HN 0.133 nan 8.360 nan 0.000 0.477 91 R N 0.220 120.620 120.500 -0.167 0.000 2.090 91 R HA 0.019 4.359 4.340 -0.000 0.000 0.219 91 R C 1.300 177.270 176.300 -0.549 0.000 1.100 91 R CA 1.266 57.078 56.100 -0.480 0.000 0.991 91 R CB -0.584 29.260 30.300 -0.761 0.000 0.893 91 R HN 0.279 nan 8.270 nan 0.000 0.443 92 W N -0.373 120.957 121.300 0.051 0.000 3.127 92 W HA 0.371 5.031 4.660 0.000 0.000 0.344 92 W C 1.847 178.426 176.519 0.101 0.000 1.151 92 W CA -0.200 57.185 57.345 0.067 0.000 1.765 92 W CB 0.339 29.816 29.460 0.030 0.000 1.085 92 W HN -0.052 nan 8.180 nan 0.000 0.596 93 S N 1.139 116.990 115.700 0.252 0.000 2.353 93 S HA -0.263 4.207 4.470 -0.000 0.000 0.222 93 S C 1.575 176.324 174.600 0.248 0.000 1.035 93 S CA 1.714 60.044 58.200 0.217 0.000 1.025 93 S CB -0.722 62.568 63.200 0.149 0.000 0.902 93 S HN 0.367 nan 8.310 nan 0.000 0.440 94 F N 2.443 122.462 119.950 0.115 0.000 2.095 94 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 94 F C 2.416 178.288 175.800 0.120 0.000 1.104 94 F CA 1.814 59.881 58.000 0.112 0.000 1.232 94 F CB -0.973 38.081 39.000 0.090 0.000 0.987 94 F HN 0.117 nan 8.300 nan 0.000 0.475 95 T N 0.830 115.527 114.554 0.238 0.000 2.708 95 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 95 T C 1.665 176.370 174.700 0.009 0.000 1.037 95 T CA 1.716 63.894 62.100 0.130 0.000 1.146 95 T CB -0.868 68.233 68.868 0.388 0.000 0.865 95 T HN 0.418 nan 8.240 nan 0.000 0.435 96 F N 2.061 122.004 119.950 -0.013 0.000 2.095 96 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 96 F C 2.555 178.227 175.800 -0.214 0.000 1.104 96 F CA 1.343 59.268 58.000 -0.125 0.000 1.232 96 F CB -0.303 38.611 39.000 -0.142 0.000 0.987 96 F HN -0.015 nan 8.300 nan 0.000 0.475 97 Q N -0.002 119.699 119.800 -0.165 0.000 2.119 97 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 97 Q C 2.267 178.196 176.000 -0.117 0.000 0.972 97 Q CA 2.010 57.687 55.803 -0.210 0.000 0.847 97 Q CB -1.071 27.576 28.738 -0.152 0.000 0.903 97 Q HN 0.429 nan 8.270 nan 0.000 0.433 98 T N 0.604 115.003 114.554 -0.259 0.000 2.652 98 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 98 T C 1.606 176.146 174.700 -0.266 0.000 1.039 98 T CA 1.434 63.275 62.100 -0.432 0.000 1.153 98 T CB -0.452 67.911 68.868 -0.842 0.000 0.863 98 T HN 0.274 nan 8.240 nan 0.000 0.428 99 Y N 1.797 121.850 120.300 -0.412 0.000 2.293 99 Y HA 0.125 4.675 4.550 -0.000 0.000 0.291 99 Y C 2.467 178.129 175.900 -0.395 0.000 1.137 99 Y CA 0.334 58.235 58.100 -0.331 0.000 1.202 99 Y CB -0.786 37.475 38.460 -0.332 0.000 0.990 99 Y HN 0.186 nan 8.280 nan 0.000 0.537 100 A N -1.230 121.130 122.820 -0.766 0.000 1.902 100 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 100 A C 2.514 179.923 177.584 -0.292 0.000 1.181 100 A CA 1.766 53.186 52.037 -1.028 0.000 0.623 100 A CB -1.640 16.440 19.000 -1.533 0.000 0.818 100 A HN 0.613 nan 8.150 nan 0.000 0.443 101 C N -0.956 118.303 119.300 -0.069 0.000 2.476 101 C HA 0.033 4.493 4.460 -0.000 0.000 0.278 101 C C 2.472 177.529 174.990 0.111 0.000 1.274 101 C CA 0.943 60.035 59.018 0.123 0.000 1.713 101 C CB -1.131 26.826 27.740 0.362 0.000 2.039 101 C HN 0.622 nan 8.230 nan 0.000 0.484 102 L N 1.973 123.345 121.223 0.248 0.000 1.990 102 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 102 L C 2.661 179.508 176.870 -0.038 0.000 1.072 102 L CA 3.176 58.121 54.840 0.175 0.000 0.755 102 L CB -1.489 40.678 42.059 0.181 0.000 0.889 102 L HN 0.576 nan 8.230 nan 0.000 0.432 103 S N -0.694 114.885 115.700 -0.200 0.000 2.423 103 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 103 S C 2.086 176.633 174.600 -0.088 0.000 1.014 103 S CA 1.043 59.125 58.200 -0.196 0.000 0.965 103 S CB -0.518 62.503 63.200 -0.298 0.000 0.785 103 S HN 0.552 nan 8.310 nan 0.000 0.495 104 R N 1.130 121.602 120.500 -0.046 0.000 2.057 104 R HA 0.124 4.464 4.340 -0.000 0.000 0.229 104 R C 2.288 178.479 176.300 -0.182 0.000 1.136 104 R CA 1.445 57.497 56.100 -0.079 0.000 0.952 104 R CB -0.463 29.822 30.300 -0.025 0.000 0.848 104 R HN 0.462 nan 8.270 nan 0.000 0.430 105 I N 0.754 121.216 120.570 -0.179 0.000 2.208 105 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 105 I C 2.846 178.821 176.117 -0.236 0.000 1.097 105 I CA 1.484 62.630 61.300 -0.257 0.000 1.363 105 I CB -0.343 37.529 38.000 -0.213 0.000 1.051 105 I HN 0.281 nan 8.210 nan 0.000 0.413 106 R N 1.156 121.571 120.500 -0.142 0.000 2.083 106 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 106 R C 2.359 178.582 176.300 -0.129 0.000 1.137 106 R CA 1.796 57.829 56.100 -0.112 0.000 0.951 106 R CB -0.297 29.968 30.300 -0.059 0.000 0.851 106 R HN 0.363 nan 8.270 nan 0.000 0.434 107 A N 0.733 123.473 122.820 -0.133 0.000 1.873 107 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 107 A C 2.103 179.597 177.584 -0.151 0.000 1.186 107 A CA 1.478 53.443 52.037 -0.120 0.000 0.616 107 A CB -0.525 18.407 19.000 -0.113 0.000 0.823 107 A HN 0.525 nan 8.150 nan 0.000 0.442 108 Q N -0.378 119.264 119.800 -0.263 0.000 2.050 108 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 108 Q C 2.114 177.995 176.000 -0.200 0.000 0.980 108 Q CA 1.535 57.121 55.803 -0.363 0.000 0.840 108 Q CB -0.380 27.882 28.738 -0.794 0.000 0.898 108 Q HN 0.670 nan 8.270 nan 0.000 0.424 109 L N 0.163 121.238 121.223 -0.247 0.000 2.083 109 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 109 L C 2.521 179.322 176.870 -0.114 0.000 1.083 109 L CA 0.848 55.562 54.840 -0.210 0.000 0.752 109 L CB -0.609 41.267 42.059 -0.306 0.000 0.899 109 L HN 0.222 nan 8.230 nan 0.000 0.433 110 A N -0.255 122.508 122.820 -0.094 0.000 1.877 110 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 110 A C 2.485 180.054 177.584 -0.025 0.000 1.186 110 A CA 2.075 54.080 52.037 -0.053 0.000 0.620 110 A CB -0.588 18.385 19.000 -0.046 0.000 0.822 110 A HN 0.411 nan 8.150 nan 0.000 0.443 111 S N -0.034 115.661 115.700 -0.008 0.000 2.402 111 S HA -0.022 4.448 4.470 -0.000 0.000 0.229 111 S C 1.790 176.412 174.600 0.036 0.000 1.021 111 S CA 1.056 59.274 58.200 0.029 0.000 0.974 111 S CB -0.395 62.846 63.200 0.068 0.000 0.800 111 S HN 0.473 nan 8.310 nan 0.000 0.484 112 L N 1.915 123.158 121.223 0.034 0.000 2.017 112 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 112 L C 2.268 179.135 176.870 -0.004 0.000 1.073 112 L CA 1.197 56.051 54.840 0.023 0.000 0.745 112 L CB -0.518 41.549 42.059 0.014 0.000 0.894 112 L HN 0.406 nan 8.230 nan 0.000 0.432 113 N N -0.734 117.955 118.700 -0.018 0.000 2.453 113 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 113 N C 1.276 176.780 175.510 -0.010 0.000 1.041 113 N CA 1.150 54.188 53.050 -0.019 0.000 0.900 113 N CB 0.214 38.685 38.487 -0.027 0.000 0.961 113 N HN 0.383 nan 8.380 nan 0.000 0.443 114 G N -0.372 108.426 108.800 -0.004 0.000 3.738 114 G HA2 0.127 4.087 3.960 -0.000 0.000 0.241 114 G HA3 0.127 4.087 3.960 -0.000 0.000 0.241 114 G C 0.106 175.011 174.900 0.007 0.000 1.068 114 G CA -0.223 44.877 45.100 -0.000 0.000 0.899 114 G HN -0.032 nan 8.290 nan 0.000 0.519 115 K N 0.501 120.908 120.400 0.013 0.000 2.156 115 K HA 0.619 4.939 4.320 -0.000 0.000 0.250 115 K C 0.219 176.828 176.600 0.016 0.000 0.955 115 K CA -0.863 55.436 56.287 0.021 0.000 0.855 115 K CB 2.031 34.552 32.500 0.035 0.000 1.101 115 K HN 0.054 nan 8.250 nan 0.000 0.434 116 L N 0.226 121.461 121.223 0.021 0.000 3.717 116 L HA -0.319 4.021 4.340 -0.000 0.000 0.411 116 L C 1.517 178.393 176.870 0.010 0.000 1.233 116 L CA 1.020 55.872 54.840 0.021 0.000 0.917 116 L CB -1.774 40.298 42.059 0.023 0.000 1.902 116 L HN 0.931 nan 8.230 nan 0.000 0.894 117 K N -0.532 119.872 120.400 0.007 0.000 2.288 117 K HA 0.142 4.462 4.320 -0.000 0.000 0.201 117 K C 1.140 177.741 176.600 0.001 0.000 1.048 117 K CA 1.806 58.094 56.287 0.002 0.000 0.956 117 K CB -0.676 31.824 32.500 0.001 0.000 0.746 117 K HN 0.729 nan 8.250 nan 0.000 0.461 118 D N -0.112 120.290 120.400 0.004 0.000 2.892 118 D HA 0.650 5.290 4.640 -0.000 0.000 0.291 118 D C 0.130 176.432 176.300 0.004 0.000 1.341 118 D CA 0.224 54.225 54.000 0.002 0.000 0.844 118 D CB 0.018 40.819 40.800 0.001 0.000 1.093 118 D HN 0.772 nan 8.370 nan 0.000 0.480 119 A N -0.833 121.992 122.820 0.007 0.000 2.306 119 A HA 0.778 5.098 4.320 -0.000 0.000 0.330 119 A C 1.335 178.924 177.584 0.008 0.000 1.146 119 A CA 0.568 52.613 52.037 0.012 0.000 0.827 119 A CB 0.938 19.954 19.000 0.027 0.000 1.178 119 A HN 0.485 nan 8.150 nan 0.000 0.490 120 E N 0.224 120.429 120.200 0.008 0.000 2.127 120 E HA 0.353 4.703 4.350 -0.000 0.000 0.191 120 E C 0.937 177.544 176.600 0.013 0.000 0.964 120 E CA 1.403 57.805 56.400 0.004 0.000 0.832 120 E CB -0.329 29.369 29.700 -0.003 0.000 0.790 120 E HN 1.411 nan 8.360 nan 0.000 0.465 121 K N 1.930 122.349 120.400 0.032 0.000 2.753 121 K HA 0.517 4.837 4.320 -0.000 0.000 0.185 121 K C -3.002 173.654 176.600 0.094 0.000 1.071 121 K CA -1.452 54.867 56.287 0.053 0.000 0.999 121 K CB 0.572 33.115 32.500 0.072 0.000 1.244 121 K HN 0.264 nan 8.250 nan 0.000 0.594 122 P HA 0.450 nan 4.420 nan 0.000 0.276 122 P C -0.478 176.809 177.300 -0.021 0.000 1.230 122 P CA -0.351 62.781 63.100 0.052 0.000 0.776 122 P CB 1.505 33.211 31.700 0.009 0.000 0.888 123 V N 4.205 124.088 119.914 -0.051 0.000 2.623 123 V HA 0.275 4.395 4.120 -0.000 0.000 0.304 123 V C -0.284 175.506 176.094 -0.506 0.000 1.054 123 V CA -0.672 61.385 62.300 -0.405 0.000 0.882 123 V CB 1.938 33.310 31.823 -0.752 0.000 1.002 123 V HN 0.352 nan 8.190 nan 0.000 0.424 124 L N 5.452 126.331 121.223 -0.574 0.000 2.280 124 L HA 0.642 4.982 4.340 -0.000 0.000 0.287 124 L C -0.792 175.649 176.870 -0.715 0.000 1.023 124 L CA 0.056 54.605 54.840 -0.485 0.000 0.819 124 L CB 0.768 42.631 42.059 -0.327 0.000 1.212 124 L HN 0.468 nan 8.230 nan 0.000 0.420 125 F N 4.946 124.778 119.950 -0.196 0.000 2.404 125 F HA 0.405 4.932 4.527 -0.000 0.000 0.345 125 F C 0.035 175.888 175.800 0.088 0.000 1.110 125 F CA -0.109 57.815 58.000 -0.126 0.000 1.130 125 F CB 0.601 39.563 39.000 -0.063 0.000 1.129 125 F HN 0.249 nan 8.300 nan 0.000 0.500 126 F N 1.802 121.876 119.950 0.205 0.000 2.427 126 F HA 0.275 4.802 4.527 -0.000 0.000 0.346 126 F C 0.365 176.278 175.800 0.188 0.000 1.120 126 F CA -1.147 56.945 58.000 0.153 0.000 1.033 126 F CB 1.148 40.224 39.000 0.126 0.000 1.126 126 F HN 0.431 nan 8.300 nan 0.000 0.462 127 E N 5.605 126.012 120.200 0.344 0.000 2.081 127 E HA 0.179 4.529 4.350 -0.000 0.000 0.270 127 E C -0.224 176.538 176.600 0.269 0.000 1.180 127 E CA -0.086 56.473 56.400 0.264 0.000 0.926 127 E CB 0.447 30.252 29.700 0.175 0.000 1.035 127 E HN 0.550 nan 8.360 nan 0.000 0.418 128 R N 0.404 121.105 120.500 0.334 0.000 3.752 128 R HA -0.172 4.168 4.340 -0.000 0.000 0.536 128 R C -0.470 176.027 176.300 0.328 0.000 0.241 128 R CA 0.979 57.303 56.100 0.373 0.000 1.666 128 R CB -1.058 29.460 30.300 0.364 0.000 1.026 128 R HN 0.744 nan 8.270 nan 0.000 0.556 129 S N -1.595 114.306 115.700 0.335 0.000 2.720 129 S HA 0.508 4.978 4.470 -0.000 0.000 0.287 129 S C 0.908 175.570 174.600 0.103 0.000 1.168 129 S CA -0.439 57.886 58.200 0.209 0.000 0.832 129 S CB 1.733 65.162 63.200 0.381 0.000 1.166 129 S HN 0.955 nan 8.310 nan 0.000 0.493 130 V N -0.952 118.881 119.914 -0.134 0.000 2.759 130 V HA -0.063 4.057 4.120 -0.000 0.000 0.256 130 V C 1.706 177.828 176.094 0.048 0.000 1.080 130 V CA 1.282 63.507 62.300 -0.125 0.000 1.101 130 V CB -1.756 29.826 31.823 -0.401 0.000 0.698 130 V HN 0.848 nan 8.190 nan 0.000 0.477 131 Y N 2.670 123.097 120.300 0.212 0.000 2.220 131 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 131 Y C 3.094 178.994 175.900 -0.001 0.000 1.129 131 Y CA 1.597 59.789 58.100 0.154 0.000 1.161 131 Y CB -0.626 37.893 38.460 0.099 0.000 0.997 131 Y HN 0.451 nan 8.280 nan 0.000 0.522 132 S N -0.544 115.275 115.700 0.199 0.000 2.406 132 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 132 S C 1.482 176.282 174.600 0.333 0.000 1.020 132 S CA 1.068 59.370 58.200 0.170 0.000 0.965 132 S CB -0.420 63.070 63.200 0.484 0.000 0.798 132 S HN 0.331 nan 8.310 nan 0.000 0.488 133 D N 1.988 122.600 120.400 0.353 0.000 2.133 133 D HA -0.182 4.458 4.640 -0.000 0.000 0.192 133 D C 2.079 178.551 176.300 0.286 0.000 1.001 133 D CA 1.662 55.872 54.000 0.350 0.000 0.844 133 D CB -0.264 40.721 40.800 0.310 0.000 0.944 133 D HN 0.569 nan 8.370 nan 0.000 0.447 134 R N -0.932 119.661 120.500 0.155 0.000 2.064 134 R HA -0.043 4.297 4.340 -0.000 0.000 0.221 134 R C 2.197 178.424 176.300 -0.121 0.000 1.136 134 R CA 0.628 56.707 56.100 -0.035 0.000 0.980 134 R CB -0.257 29.667 30.300 -0.628 0.000 0.876 134 R HN 0.194 nan 8.270 nan 0.000 0.437 135 Y N -0.013 120.277 120.300 -0.017 0.000 2.519 135 Y HA 0.049 4.599 4.550 -0.000 0.000 0.287 135 Y C 1.712 177.492 175.900 -0.200 0.000 1.128 135 Y CA 0.004 58.028 58.100 -0.127 0.000 1.282 135 Y CB 0.479 38.724 38.460 -0.360 0.000 1.027 135 Y HN 0.111 nan 8.280 nan 0.000 0.551 136 I N -2.278 118.232 120.570 -0.101 0.000 3.341 136 I HA -0.046 4.124 4.170 -0.000 0.000 0.243 136 I C 1.633 177.579 176.117 -0.286 0.000 1.094 136 I CA 0.706 61.828 61.300 -0.296 0.000 1.507 136 I CB -1.363 36.297 38.000 -0.567 0.000 1.441 136 I HN 0.033 nan 8.210 nan 0.000 0.465 137 F N 1.922 121.873 119.950 0.001 0.000 2.084 137 F HA -0.022 4.505 4.527 -0.000 0.000 0.296 137 F C 2.724 178.511 175.800 -0.023 0.000 1.111 137 F CA 1.674 59.692 58.000 0.030 0.000 1.224 137 F CB -0.825 38.243 39.000 0.114 0.000 0.991 137 F HN 0.030 nan 8.300 nan 0.000 0.471 138 A N -0.966 121.918 122.820 0.107 0.000 1.929 138 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 138 A C 2.291 179.748 177.584 -0.211 0.000 1.176 138 A CA 1.652 53.643 52.037 -0.076 0.000 0.628 138 A CB -1.148 17.632 19.000 -0.366 0.000 0.816 138 A HN 0.337 nan 8.150 nan 0.000 0.444 139 S N 0.535 116.136 115.700 -0.166 0.000 2.368 139 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 139 S C 2.032 176.464 174.600 -0.279 0.000 1.030 139 S CA 1.687 59.673 58.200 -0.356 0.000 0.999 139 S CB -0.713 62.472 63.200 -0.025 0.000 0.844 139 S HN 0.747 nan 8.310 nan 0.000 0.459 140 N N 0.454 119.058 118.700 -0.160 0.000 2.223 140 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 140 N C 1.927 177.383 175.510 -0.091 0.000 1.016 140 N CA 1.305 54.280 53.050 -0.126 0.000 0.863 140 N CB -0.240 38.163 38.487 -0.140 0.000 0.983 140 N HN 0.473 nan 8.380 nan 0.000 0.429 141 L N -0.054 121.133 121.223 -0.060 0.000 2.056 141 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 141 L C 2.523 179.337 176.870 -0.093 0.000 1.078 141 L CA 1.107 55.936 54.840 -0.018 0.000 0.749 141 L CB -0.739 41.342 42.059 0.037 0.000 0.901 141 L HN 0.231 nan 8.230 nan 0.000 0.433 142 Y N 1.165 121.225 120.300 -0.400 0.000 2.145 142 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 142 Y C 2.450 178.136 175.900 -0.357 0.000 1.145 142 Y CA 1.635 59.421 58.100 -0.524 0.000 1.148 142 Y CB -0.306 37.382 38.460 -1.286 0.000 0.981 142 Y HN 0.169 nan 8.280 nan 0.000 0.507 143 E N -0.616 119.291 120.200 -0.489 0.000 2.209 143 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 143 E C 1.883 178.312 176.600 -0.285 0.000 0.993 143 E CA 1.294 57.437 56.400 -0.428 0.000 0.819 143 E CB -0.146 29.418 29.700 -0.227 0.000 0.745 143 E HN 0.372 nan 8.360 nan 0.000 0.477 144 S N 0.182 115.771 115.700 -0.186 0.000 2.593 144 S HA -0.004 4.466 4.470 -0.000 0.000 0.217 144 S C 0.007 174.544 174.600 -0.105 0.000 0.966 144 S CA 0.086 58.227 58.200 -0.098 0.000 0.914 144 S CB 0.033 63.227 63.200 -0.011 0.000 0.776 144 S HN 0.270 nan 8.310 nan 0.000 0.523 145 E N -0.441 119.651 120.200 -0.180 0.000 2.722 145 E HA -0.266 4.084 4.350 -0.000 0.000 0.265 145 E C 1.138 177.711 176.600 -0.045 0.000 1.081 145 E CA 0.527 56.851 56.400 -0.127 0.000 0.781 145 E CB -1.947 27.687 29.700 -0.110 0.000 1.372 145 E HN 0.691 nan 8.360 nan 0.000 0.423 146 S N -0.336 115.351 115.700 -0.022 0.000 2.496 146 S HA 0.168 4.638 4.470 -0.000 0.000 0.224 146 S C 0.913 175.542 174.600 0.049 0.000 0.996 146 S CA 0.569 58.780 58.200 0.018 0.000 0.927 146 S CB 0.260 63.484 63.200 0.041 0.000 0.774 146 S HN 0.169 nan 8.310 nan 0.000 0.524 147 M N 2.436 122.081 119.600 0.074 0.000 2.383 147 M HA 0.305 4.785 4.480 -0.000 0.000 0.325 147 M C -0.786 175.631 176.300 0.195 0.000 1.092 147 M CA -0.908 54.484 55.300 0.154 0.000 0.961 147 M CB 1.953 34.684 32.600 0.220 0.000 1.672 147 M HN 0.407 nan 8.290 nan 0.000 0.438 148 N N 1.618 120.414 118.700 0.160 0.000 2.476 148 N HA 0.198 4.938 4.740 -0.000 0.000 0.287 148 N C 0.340 176.006 175.510 0.259 0.000 1.262 148 N CA -0.325 52.829 53.050 0.173 0.000 0.980 148 N CB 0.462 38.992 38.487 0.072 0.000 1.163 148 N HN 0.447 nan 8.380 nan 0.000 0.592 149 E N -0.465 119.881 120.200 0.242 0.000 2.077 149 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 149 E C 1.519 178.195 176.600 0.127 0.000 0.989 149 E CA 1.751 58.291 56.400 0.233 0.000 0.800 149 E CB -0.875 28.939 29.700 0.190 0.000 0.746 149 E HN 0.747 nan 8.360 nan 0.000 0.452 150 T N 1.576 116.168 114.554 0.064 0.000 2.708 150 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 150 T C 1.807 176.492 174.700 -0.025 0.000 1.037 150 T CA 1.386 63.485 62.100 -0.002 0.000 1.146 150 T CB -0.195 68.645 68.868 -0.046 0.000 0.865 150 T HN 0.251 nan 8.240 nan 0.000 0.435 151 E N -0.032 120.152 120.200 -0.026 0.000 2.110 151 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 151 E C 1.921 178.694 176.600 0.288 0.000 0.988 151 E CA 0.829 57.190 56.400 -0.065 0.000 0.804 151 E CB -0.138 29.555 29.700 -0.010 0.000 0.745 151 E HN 0.638 nan 8.360 nan 0.000 0.458 152 W N 1.276 122.591 121.300 0.026 0.000 2.418 152 W HA -0.155 4.505 4.660 -0.000 0.000 0.292 152 W C 1.689 178.215 176.519 0.010 0.000 1.213 152 W CA 1.322 58.641 57.345 -0.043 0.000 1.283 152 W CB 0.107 29.276 29.460 -0.484 0.000 1.119 152 W HN 0.039 nan 8.180 nan 0.000 0.542 153 T N 1.805 116.338 114.554 -0.035 0.000 2.674 153 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 153 T C 1.770 176.448 174.700 -0.037 0.000 1.039 153 T CA 1.994 64.020 62.100 -0.122 0.000 1.150 153 T CB -0.525 68.310 68.868 -0.056 0.000 0.864 153 T HN 0.104 nan 8.240 nan 0.000 0.427 154 I N -0.013 120.591 120.570 0.057 0.000 2.127 154 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 154 I C 2.268 178.560 176.117 0.291 0.000 1.075 154 I CA 1.714 63.099 61.300 0.142 0.000 1.334 154 I CB -0.412 37.632 38.000 0.073 0.000 1.040 154 I HN 0.241 nan 8.210 nan 0.000 0.405 155 Y N 1.570 122.072 120.300 0.336 0.000 2.097 155 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 155 Y C 2.692 178.681 175.900 0.149 0.000 1.152 155 Y CA 1.899 60.191 58.100 0.321 0.000 1.136 155 Y CB -0.348 38.305 38.460 0.321 0.000 0.975 155 Y HN 0.171 nan 8.280 nan 0.000 0.498 156 Q N -0.480 119.261 119.800 -0.099 0.000 2.084 156 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 156 Q C 1.892 177.814 176.000 -0.131 0.000 0.978 156 Q CA 1.634 57.258 55.803 -0.299 0.000 0.844 156 Q CB -0.252 28.138 28.738 -0.581 0.000 0.898 156 Q HN 0.492 nan 8.270 nan 0.000 0.426 157 D N -0.260 120.109 120.400 -0.051 0.000 2.104 157 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 157 D C 1.357 177.726 176.300 0.114 0.000 0.994 157 D CA 1.041 55.054 54.000 0.021 0.000 0.830 157 D CB -0.190 40.625 40.800 0.024 0.000 0.959 157 D HN 0.300 nan 8.370 nan 0.000 0.452 158 W N 1.102 122.371 121.300 -0.050 0.000 2.332 158 W HA -0.224 4.436 4.660 -0.000 0.000 0.321 158 W C 2.483 179.001 176.519 -0.001 0.000 1.219 158 W CA 2.212 59.545 57.345 -0.021 0.000 1.277 158 W CB -1.043 28.372 29.460 -0.075 0.000 1.161 158 W HN 0.143 nan 8.180 nan 0.000 0.476 159 H N 0.228 119.073 119.070 -0.374 0.000 2.353 159 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 159 H C 1.743 176.913 175.328 -0.263 0.000 1.103 159 H CA 2.385 58.096 56.048 -0.561 0.000 1.293 159 H CB -0.529 28.917 29.762 -0.526 0.000 1.372 159 H HN 0.125 nan 8.280 nan 0.000 0.501 160 D N -0.178 120.254 120.400 0.053 0.000 2.092 160 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 160 D C 2.096 178.389 176.300 -0.012 0.000 0.994 160 D CA 1.145 55.187 54.000 0.070 0.000 0.828 160 D CB -0.860 39.954 40.800 0.024 0.000 0.963 160 D HN 0.473 nan 8.370 nan 0.000 0.450 161 W N 1.422 122.608 121.300 -0.190 0.000 2.335 161 W HA -0.162 4.498 4.660 -0.000 0.000 0.311 161 W C 2.439 178.744 176.519 -0.357 0.000 1.213 161 W CA 1.532 58.747 57.345 -0.216 0.000 1.274 161 W CB -0.331 29.034 29.460 -0.157 0.000 1.148 161 W HN -0.119 nan 8.180 nan 0.000 0.498 162 M N 0.357 119.682 119.600 -0.459 0.000 2.108 162 M HA -0.269 4.210 4.480 -0.000 0.000 0.261 162 M C 1.665 177.339 176.300 -1.044 0.000 1.066 162 M CA 2.182 56.962 55.300 -0.866 0.000 1.107 162 M CB -1.118 31.012 32.600 -0.783 0.000 1.356 162 M HN 0.075 nan 8.290 nan 0.000 0.406 163 N N 0.744 119.113 118.700 -0.553 0.000 2.084 163 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 163 N C 1.306 176.636 175.510 -0.301 0.000 1.030 163 N CA 1.439 54.324 53.050 -0.275 0.000 0.849 163 N CB -0.361 38.221 38.487 0.159 0.000 1.012 163 N HN 0.316 nan 8.380 nan 0.000 0.423 164 N N 0.049 118.559 118.700 -0.318 0.000 2.060 164 N HA -0.192 4.548 4.740 -0.000 0.000 0.195 164 N C 1.452 176.674 175.510 -0.479 0.000 1.028 164 N CA 1.062 53.918 53.050 -0.323 0.000 0.861 164 N CB 0.001 38.288 38.487 -0.333 0.000 1.029 164 N HN 0.265 nan 8.380 nan 0.000 0.428 165 Q N -0.440 118.847 119.800 -0.855 0.000 2.170 165 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 165 Q C 1.687 177.343 176.000 -0.573 0.000 0.976 165 Q CA 1.316 56.586 55.803 -0.887 0.000 0.858 165 Q CB -0.205 27.740 28.738 -1.322 0.000 0.907 165 Q HN 0.579 nan 8.270 nan 0.000 0.433 166 F N -0.668 119.133 119.950 -0.248 0.000 2.387 166 F HA 0.150 4.677 4.527 -0.000 0.000 0.294 166 F C 1.948 177.672 175.800 -0.128 0.000 1.093 166 F CA 0.173 58.070 58.000 -0.173 0.000 1.420 166 F CB -0.207 38.691 39.000 -0.171 0.000 1.086 166 F HN 0.201 nan 8.300 nan 0.000 0.531 167 G N 0.688 109.487 108.800 -0.000 0.000 2.601 167 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.306 167 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.306 167 G C 0.827 175.738 174.900 0.018 0.000 1.172 167 G CA 0.746 45.843 45.100 -0.006 0.000 0.966 167 G HN 0.549 nan 8.290 nan 0.000 0.542 168 Q N -0.318 119.475 119.800 -0.012 0.000 2.212 168 Q HA 0.692 5.032 4.340 -0.000 0.000 0.213 168 Q C 2.362 178.350 176.000 -0.021 0.000 0.874 168 Q CA 1.566 57.338 55.803 -0.051 0.000 0.965 168 Q CB 0.064 28.755 28.738 -0.080 0.000 1.074 168 Q HN 0.892 nan 8.270 nan 0.000 0.473 169 S N 0.116 115.829 115.700 0.021 0.000 2.357 169 S HA 0.068 4.538 4.470 -0.000 0.000 0.221 169 S C 1.532 176.127 174.600 -0.009 0.000 1.031 169 S CA 1.077 59.273 58.200 -0.005 0.000 0.982 169 S CB 0.082 63.269 63.200 -0.022 0.000 0.853 169 S HN 0.707 nan 8.310 nan 0.000 0.458 170 L N 1.016 122.242 121.223 0.006 0.000 2.667 170 L HA 0.273 4.613 4.340 -0.000 0.000 0.232 170 L C 0.334 177.311 176.870 0.179 0.000 1.138 170 L CA -0.059 54.827 54.840 0.077 0.000 0.921 170 L CB -0.010 42.019 42.059 -0.050 0.000 1.180 170 L HN 0.159 nan 8.230 nan 0.000 0.487 171 E N 1.278 121.537 120.200 0.100 0.000 2.442 171 E HA 0.094 4.444 4.350 -0.000 0.000 0.262 171 E C -0.493 176.240 176.600 0.221 0.000 1.004 171 E CA 0.116 56.581 56.400 0.109 0.000 0.928 171 E CB 0.741 30.258 29.700 -0.306 0.000 0.937 171 E HN 0.214 nan 8.360 nan 0.000 0.446 172 L N 3.088 124.584 121.223 0.454 0.000 2.312 172 L HA 0.126 4.466 4.340 -0.000 0.000 0.281 172 L C 1.030 178.046 176.870 0.242 0.000 1.070 172 L CA -0.363 54.667 54.840 0.317 0.000 0.805 172 L CB 0.900 43.178 42.059 0.365 0.000 1.174 172 L HN 0.570 nan 8.230 nan 0.000 0.434 173 D N 1.817 122.263 120.400 0.077 0.000 2.323 173 D HA 0.122 4.762 4.640 -0.000 0.000 0.209 173 D C 0.684 176.998 176.300 0.024 0.000 0.973 173 D CA 0.548 54.561 54.000 0.023 0.000 0.874 173 D CB 0.995 41.750 40.800 -0.075 0.000 0.930 173 D HN 0.729 nan 8.370 nan 0.000 0.521 174 G N 0.098 108.944 108.800 0.077 0.000 2.523 174 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 174 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 174 G C -1.846 173.194 174.900 0.233 0.000 1.450 174 G CA -0.731 44.481 45.100 0.187 0.000 0.790 174 G HN -0.001 nan 8.290 nan 0.000 0.496 175 I N 0.178 120.905 120.570 0.262 0.000 2.619 175 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 175 I C -0.669 175.456 176.117 0.014 0.000 1.100 175 I CA -0.670 60.699 61.300 0.114 0.000 1.043 175 I CB 2.518 40.478 38.000 -0.066 0.000 1.239 175 I HN 0.289 nan 8.210 nan 0.000 0.420 176 I N 5.916 126.510 120.570 0.042 0.000 2.355 176 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 176 I C -1.172 174.973 176.117 0.047 0.000 0.999 176 I CA -0.773 60.493 61.300 -0.057 0.000 1.163 176 I CB 1.086 39.104 38.000 0.030 0.000 1.316 176 I HN 0.438 nan 8.210 nan 0.000 0.454 177 Y N 8.004 128.200 120.300 -0.172 0.000 2.367 177 Y HA 0.452 5.002 4.550 -0.000 0.000 0.342 177 Y C -0.802 175.010 175.900 -0.146 0.000 0.979 177 Y CA -1.305 56.711 58.100 -0.140 0.000 1.161 177 Y CB 0.701 39.053 38.460 -0.181 0.000 1.155 177 Y HN 0.349 nan 8.280 nan 0.000 0.503 178 L N 7.314 128.456 121.223 -0.135 0.000 2.268 178 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 178 L C 0.009 176.604 176.870 -0.458 0.000 1.064 178 L CA -0.247 54.407 54.840 -0.310 0.000 0.824 178 L CB 0.800 42.763 42.059 -0.160 0.000 1.202 178 L HN 0.571 nan 8.230 nan 0.000 0.433 179 Q N 3.017 122.446 119.800 -0.620 0.000 2.303 179 Q HA 0.676 5.016 4.340 -0.000 0.000 0.257 179 Q C -1.009 174.847 176.000 -0.241 0.000 0.941 179 Q CA -0.434 55.028 55.803 -0.568 0.000 0.931 179 Q CB 1.852 30.186 28.738 -0.675 0.000 1.215 179 Q HN 0.770 nan 8.270 nan 0.000 0.437 180 A N 2.532 125.287 122.820 -0.109 0.000 2.486 180 A HA 0.552 4.872 4.320 -0.000 0.000 0.300 180 A C -0.334 177.209 177.584 -0.069 0.000 1.048 180 A CA -0.688 51.306 52.037 -0.071 0.000 0.696 180 A CB 1.371 20.344 19.000 -0.046 0.000 1.278 180 A HN 0.783 nan 8.150 nan 0.000 0.405 181 T N 0.338 114.820 114.554 -0.119 0.000 2.856 181 T HA 0.377 4.727 4.350 -0.000 0.000 0.306 181 T C -1.754 172.815 174.700 -0.220 0.000 1.062 181 T CA -0.804 61.147 62.100 -0.248 0.000 1.083 181 T CB 0.400 69.170 68.868 -0.163 0.000 0.984 181 T HN 0.263 nan 8.240 nan 0.000 0.542 182 P HA -0.096 nan 4.420 nan 0.000 0.216 182 P C 1.320 178.578 177.300 -0.069 0.000 1.153 182 P CA 1.135 64.138 63.100 -0.162 0.000 0.858 182 P CB 0.040 31.628 31.700 -0.187 0.000 0.789 183 E N -1.287 118.871 120.200 -0.070 0.000 2.077 183 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 183 E C 2.023 178.629 176.600 0.011 0.000 0.989 183 E CA 1.528 57.913 56.400 -0.025 0.000 0.800 183 E CB -1.284 28.393 29.700 -0.037 0.000 0.746 183 E HN 0.207 nan 8.360 nan 0.000 0.452 184 T N 0.079 114.630 114.554 -0.004 0.000 2.652 184 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 184 T C 2.055 176.801 174.700 0.077 0.000 1.039 184 T CA 1.456 63.580 62.100 0.041 0.000 1.153 184 T CB -0.662 68.211 68.868 0.007 0.000 0.863 184 T HN 0.300 nan 8.240 nan 0.000 0.428 185 C N 1.019 120.344 119.300 0.042 0.000 2.413 185 C HA -0.035 4.425 4.460 -0.000 0.000 0.276 185 C C 2.635 177.665 174.990 0.066 0.000 1.236 185 C CA 0.259 59.311 59.018 0.057 0.000 1.735 185 C CB -1.460 26.314 27.740 0.057 0.000 2.031 185 C HN 0.451 nan 8.230 nan 0.000 0.474 186 L N 0.426 121.686 121.223 0.062 0.000 2.042 186 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 186 L C 2.667 179.589 176.870 0.086 0.000 1.076 186 L CA 2.121 56.999 54.840 0.063 0.000 0.749 186 L CB -1.191 40.899 42.059 0.051 0.000 0.893 186 L HN 0.519 nan 8.230 nan 0.000 0.432 187 H N -0.373 118.699 119.070 0.004 0.000 2.321 187 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 187 H C 2.270 177.605 175.328 0.012 0.000 1.087 187 H CA 1.731 57.783 56.048 0.005 0.000 1.319 187 H CB 0.240 30.003 29.762 0.002 0.000 1.379 187 H HN 0.322 nan 8.280 nan 0.000 0.501 188 R N 0.071 120.548 120.500 -0.039 0.000 2.120 188 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 188 R C 2.620 178.882 176.300 -0.064 0.000 1.123 188 R CA 1.228 57.279 56.100 -0.082 0.000 0.975 188 R CB -0.077 30.232 30.300 0.016 0.000 0.866 188 R HN 0.386 nan 8.270 nan 0.000 0.446 189 I N -0.153 120.405 120.570 -0.020 0.000 2.226 189 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 189 I C 3.059 179.149 176.117 -0.045 0.000 1.100 189 I CA 2.047 63.342 61.300 -0.010 0.000 1.374 189 I CB -0.734 37.275 38.000 0.015 0.000 1.057 189 I HN 0.293 nan 8.210 nan 0.000 0.413 190 Y N 1.092 121.348 120.300 -0.073 0.000 2.145 190 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 190 Y C 2.358 178.188 175.900 -0.116 0.000 1.145 190 Y CA 1.967 60.016 58.100 -0.086 0.000 1.148 190 Y CB -1.123 37.293 38.460 -0.073 0.000 0.981 190 Y HN 0.076 nan 8.280 nan 0.000 0.507 191 L N -0.424 120.679 121.223 -0.200 0.000 2.013 191 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 191 L C 2.757 179.573 176.870 -0.091 0.000 1.073 191 L CA 2.431 57.169 54.840 -0.170 0.000 0.753 191 L CB -0.653 41.274 42.059 -0.219 0.000 0.890 191 L HN 0.506 nan 8.230 nan 0.000 0.432 192 R N 0.266 120.724 120.500 -0.070 0.000 2.075 192 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 192 R C 1.389 177.671 176.300 -0.029 0.000 1.126 192 R CA 1.293 57.370 56.100 -0.038 0.000 0.963 192 R CB -0.158 30.132 30.300 -0.016 0.000 0.858 192 R HN 0.445 nan 8.270 nan 0.000 0.435 193 G N 0.838 109.620 108.800 -0.029 0.000 2.137 193 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.237 193 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.237 193 G C -0.130 174.765 174.900 -0.009 0.000 1.002 193 G CA 0.285 45.372 45.100 -0.022 0.000 0.702 193 G HN 0.452 nan 8.290 nan 0.000 0.515 194 R N 0.075 120.577 120.500 0.002 0.000 2.421 194 R HA 0.222 4.562 4.340 -0.000 0.000 0.305 194 R C 1.577 177.888 176.300 0.018 0.000 1.039 194 R CA 0.337 56.449 56.100 0.020 0.000 1.003 194 R CB -0.042 30.283 30.300 0.042 0.000 0.959 194 R HN 0.289 nan 8.270 nan 0.000 0.427 195 N N 2.121 120.833 118.700 0.020 0.000 2.166 195 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 195 N C 0.893 176.411 175.510 0.013 0.000 1.019 195 N CA 1.635 54.692 53.050 0.012 0.000 0.856 195 N CB 0.262 38.759 38.487 0.016 0.000 0.993 195 N HN 0.639 nan 8.380 nan 0.000 0.426 196 E N 0.120 120.349 120.200 0.049 0.000 2.427 196 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 196 E C 0.617 177.202 176.600 -0.025 0.000 1.028 196 E CA 0.769 57.215 56.400 0.077 0.000 0.864 196 E CB -0.174 29.642 29.700 0.193 0.000 0.813 196 E HN 0.547 nan 8.360 nan 0.000 0.514 197 E N 0.529 120.698 120.200 -0.051 0.000 2.479 197 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 197 E C 1.563 178.060 176.600 -0.172 0.000 1.049 197 E CA -0.117 56.173 56.400 -0.183 0.000 0.870 197 E CB 0.265 29.941 29.700 -0.040 0.000 0.944 197 E HN 0.107 nan 8.360 nan 0.000 0.492 198 Q N -0.341 119.394 119.800 -0.109 0.000 2.291 198 Q HA -0.047 4.293 4.340 -0.000 0.000 0.205 198 Q C 1.901 177.845 176.000 -0.094 0.000 0.970 198 Q CA 1.089 56.845 55.803 -0.079 0.000 0.876 198 Q CB -0.144 28.566 28.738 -0.047 0.000 0.935 198 Q HN 0.300 nan 8.270 nan 0.000 0.455 199 G N -0.117 108.600 108.800 -0.137 0.000 3.042 199 G HA2 0.145 4.105 3.960 -0.000 0.000 0.212 199 G HA3 0.145 4.105 3.960 -0.000 0.000 0.212 199 G C 0.506 175.306 174.900 -0.166 0.000 1.166 199 G CA -0.391 44.632 45.100 -0.128 0.000 0.767 199 G HN 0.185 nan 8.290 nan 0.000 0.546 200 I N 3.179 123.618 120.570 -0.218 0.000 2.581 200 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 200 I C -1.512 174.569 176.117 -0.060 0.000 1.129 200 I CA -1.402 59.775 61.300 -0.204 0.000 1.397 200 I CB 1.077 38.962 38.000 -0.192 0.000 1.399 200 I HN 0.047 nan 8.210 nan 0.000 0.537 201 P HA 0.050 nan 4.420 nan 0.000 0.276 201 P C 0.522 177.862 177.300 0.066 0.000 1.244 201 P CA -0.584 62.529 63.100 0.021 0.000 0.801 201 P CB 1.444 33.159 31.700 0.025 0.000 1.006 202 L N 2.101 123.350 121.223 0.044 0.000 2.079 202 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 202 L C 2.067 178.960 176.870 0.038 0.000 1.081 202 L CA 2.072 56.933 54.840 0.036 0.000 0.752 202 L CB -1.192 40.877 42.059 0.017 0.000 0.896 202 L HN 0.305 nan 8.230 nan 0.000 0.433 203 E N -1.352 118.879 120.200 0.052 0.000 2.130 203 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 203 E C 1.979 178.627 176.600 0.081 0.000 0.998 203 E CA 2.019 58.452 56.400 0.056 0.000 0.806 203 E CB -0.594 29.147 29.700 0.068 0.000 0.738 203 E HN 0.687 nan 8.360 nan 0.000 0.459 204 Y N 0.796 121.095 120.300 -0.002 0.000 2.163 204 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 204 Y C 1.782 177.690 175.900 0.014 0.000 1.136 204 Y CA 1.414 59.525 58.100 0.018 0.000 1.147 204 Y CB -0.166 38.318 38.460 0.040 0.000 0.987 204 Y HN -0.031 nan 8.280 nan 0.000 0.509 205 L N 0.404 121.651 121.223 0.041 0.000 2.131 205 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 205 L C 2.551 179.346 176.870 -0.125 0.000 1.092 205 L CA 1.949 56.768 54.840 -0.036 0.000 0.759 205 L CB -0.707 41.376 42.059 0.039 0.000 0.903 205 L HN 0.390 nan 8.230 nan 0.000 0.435 206 E N 0.890 120.987 120.200 -0.172 0.000 2.106 206 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 206 E C 2.083 178.316 176.600 -0.611 0.000 0.984 206 E CA 1.092 57.262 56.400 -0.383 0.000 0.806 206 E CB 0.040 29.569 29.700 -0.285 0.000 0.750 206 E HN 0.394 nan 8.360 nan 0.000 0.458 207 K N 0.392 120.594 120.400 -0.330 0.000 2.057 207 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 207 K C 2.305 178.779 176.600 -0.211 0.000 1.049 207 K CA 1.444 57.600 56.287 -0.218 0.000 0.931 207 K CB -0.120 32.308 32.500 -0.121 0.000 0.714 207 K HN 0.207 nan 8.250 nan 0.000 0.440 208 L N -0.204 120.856 121.223 -0.271 0.000 2.083 208 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 208 L C 2.527 179.411 176.870 0.022 0.000 1.083 208 L CA 1.240 55.948 54.840 -0.220 0.000 0.752 208 L CB -0.519 41.386 42.059 -0.257 0.000 0.899 208 L HN 0.298 nan 8.230 nan 0.000 0.433 209 H N -0.292 118.715 119.070 -0.105 0.000 2.290 209 H HA -0.228 4.328 4.556 -0.000 0.000 0.298 209 H C 2.147 177.550 175.328 0.124 0.000 1.087 209 H CA 2.063 58.111 56.048 -0.000 0.000 1.291 209 H CB -0.369 29.305 29.762 -0.148 0.000 1.369 209 H HN 0.309 nan 8.280 nan 0.000 0.492 210 Y N 0.280 120.616 120.300 0.060 0.000 2.256 210 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 210 Y C 2.447 178.338 175.900 -0.014 0.000 1.155 210 Y CA 0.474 58.578 58.100 0.007 0.000 1.203 210 Y CB -0.004 38.488 38.460 0.053 0.000 0.980 210 Y HN 0.147 nan 8.280 nan 0.000 0.530 211 K N -0.131 120.325 120.400 0.094 0.000 2.057 211 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 211 K C 1.612 178.203 176.600 -0.015 0.000 1.050 211 K CA 1.420 57.705 56.287 -0.003 0.000 0.935 211 K CB -0.534 31.879 32.500 -0.146 0.000 0.715 211 K HN 0.483 nan 8.250 nan 0.000 0.439 212 H N 1.003 120.056 119.070 -0.029 0.000 2.387 212 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 212 H C 2.040 177.223 175.328 -0.242 0.000 1.090 212 H CA 1.339 57.322 56.048 -0.108 0.000 1.332 212 H CB 0.237 29.909 29.762 -0.150 0.000 1.386 212 H HN 0.212 nan 8.280 nan 0.000 0.516 213 E N 0.166 120.345 120.200 -0.034 0.000 2.072 213 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 213 E C 2.366 178.932 176.600 -0.056 0.000 0.985 213 E CA 0.977 57.317 56.400 -0.101 0.000 0.801 213 E CB -0.134 29.530 29.700 -0.061 0.000 0.750 213 E HN 0.350 nan 8.360 nan 0.000 0.452 214 S N 0.641 116.408 115.700 0.111 0.000 2.356 214 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 214 S C 1.466 176.152 174.600 0.143 0.000 1.032 214 S CA 1.215 59.513 58.200 0.163 0.000 1.005 214 S CB -0.333 62.952 63.200 0.141 0.000 0.867 214 S HN 0.423 nan 8.310 nan 0.000 0.449 215 W N 1.805 123.040 121.300 -0.109 0.000 2.409 215 W HA 0.132 4.792 4.660 -0.000 0.000 0.299 215 W C 1.504 177.920 176.519 -0.172 0.000 1.203 215 W CA 0.884 58.145 57.345 -0.140 0.000 1.298 215 W CB -0.499 28.864 29.460 -0.160 0.000 1.127 215 W HN 0.202 nan 8.180 nan 0.000 0.528 216 L N -0.549 120.470 121.223 -0.340 0.000 2.575 216 L HA 0.091 4.431 4.340 -0.000 0.000 0.228 216 L C 1.838 178.504 176.870 -0.340 0.000 1.075 216 L CA 0.024 54.497 54.840 -0.612 0.000 0.867 216 L CB -0.138 41.292 42.059 -1.048 0.000 1.097 216 L HN 0.010 nan 8.230 nan 0.000 0.485 217 L N -1.643 119.417 121.223 -0.272 0.000 2.541 217 L HA 0.155 4.495 4.340 -0.000 0.000 0.187 217 L C 2.400 179.129 176.870 -0.235 0.000 1.098 217 L CA 0.849 55.542 54.840 -0.246 0.000 0.846 217 L CB -0.161 41.713 42.059 -0.309 0.000 1.151 217 L HN 0.080 nan 8.230 nan 0.000 0.492 218 H N 0.877 119.946 119.070 -0.002 0.000 2.512 218 H HA 0.205 4.761 4.556 -0.000 0.000 0.279 218 H C 0.270 175.595 175.328 -0.004 0.000 0.999 218 H CA 0.488 56.536 56.048 0.001 0.000 1.283 218 H CB -0.029 29.737 29.762 0.007 0.000 1.421 218 H HN 0.248 nan 8.280 nan 0.000 0.554 219 R N 0.397 120.933 120.500 0.059 0.000 3.416 219 R HA -0.154 4.186 4.340 -0.000 0.000 0.263 219 R C 0.670 177.010 176.300 0.067 0.000 1.053 219 R CA 0.890 57.011 56.100 0.036 0.000 0.705 219 R CB -2.557 27.735 30.300 -0.012 0.000 1.124 219 R HN 0.522 nan 8.270 nan 0.000 0.444 220 T N -2.979 111.631 114.554 0.094 0.000 3.044 220 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 220 T C 0.858 175.594 174.700 0.060 0.000 1.081 220 T CA -0.243 61.899 62.100 0.069 0.000 1.040 220 T CB 0.453 69.361 68.868 0.066 0.000 0.962 220 T HN 0.274 nan 8.240 nan 0.000 0.506 221 L N 2.363 123.635 121.223 0.083 0.000 2.361 221 L HA 0.323 4.663 4.340 -0.000 0.000 0.278 221 L C -0.200 176.661 176.870 -0.015 0.000 1.113 221 L CA -0.433 54.436 54.840 0.048 0.000 0.849 221 L CB 0.495 42.593 42.059 0.066 0.000 1.155 221 L HN 0.048 nan 8.230 nan 0.000 0.452 222 K N 3.534 123.909 120.400 -0.042 0.000 2.227 222 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 222 K C -0.138 176.335 176.600 -0.212 0.000 1.041 222 K CA -0.437 55.803 56.287 -0.079 0.000 0.905 222 K CB 1.260 33.748 32.500 -0.019 0.000 1.068 222 K HN 0.635 nan 8.250 nan 0.000 0.470 223 T N -1.231 113.151 114.554 -0.285 0.000 2.932 223 T HA 0.141 4.490 4.350 -0.000 0.000 0.289 223 T C 0.731 175.335 174.700 -0.160 0.000 1.039 223 T CA -0.866 60.959 62.100 -0.458 0.000 1.024 223 T CB 1.362 69.824 68.868 -0.677 0.000 1.090 223 T HN 0.450 nan 8.240 nan 0.000 0.496 224 N N -0.020 118.605 118.700 -0.124 0.000 2.609 224 N HA 0.094 4.834 4.740 -0.000 0.000 0.190 224 N C -0.941 174.272 175.510 -0.496 0.000 1.157 224 N CA -0.015 52.837 53.050 -0.329 0.000 0.918 224 N CB -0.628 37.579 38.487 -0.465 0.000 0.978 224 N HN 0.621 nan 8.380 nan 0.000 0.448 225 F N -0.289 119.688 119.950 0.044 0.000 2.366 225 F HA 0.307 4.834 4.527 -0.000 0.000 0.366 225 F C 0.803 176.612 175.800 0.015 0.000 1.096 225 F CA -1.087 56.969 58.000 0.093 0.000 1.060 225 F CB 1.381 40.463 39.000 0.138 0.000 1.282 225 F HN -0.116 nan 8.300 nan 0.000 0.450 226 D N 1.093 121.614 120.400 0.202 0.000 2.117 226 D HA -0.265 4.375 4.640 -0.000 0.000 0.197 226 D C 2.000 178.370 176.300 0.117 0.000 0.987 226 D CA 1.609 55.676 54.000 0.112 0.000 0.829 226 D CB -0.503 40.355 40.800 0.097 0.000 0.961 226 D HN 0.713 nan 8.370 nan 0.000 0.460 227 Y N 1.084 121.417 120.300 0.055 0.000 2.241 227 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 227 Y C 1.768 177.677 175.900 0.015 0.000 1.166 227 Y CA 0.871 58.992 58.100 0.035 0.000 1.203 227 Y CB -0.622 37.865 38.460 0.045 0.000 0.977 227 Y HN -0.028 nan 8.280 nan 0.000 0.529 228 L N 0.837 121.632 121.223 -0.713 0.000 2.127 228 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 228 L C 3.167 179.891 176.870 -0.243 0.000 1.089 228 L CA 1.621 56.081 54.840 -0.634 0.000 0.757 228 L CB -1.230 40.528 42.059 -0.502 0.000 0.899 228 L HN 0.577 nan 8.230 nan 0.000 0.434 229 Q N -0.211 119.509 119.800 -0.133 0.000 2.297 229 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 229 Q C 1.766 177.737 176.000 -0.048 0.000 0.981 229 Q CA 1.701 57.468 55.803 -0.059 0.000 0.876 229 Q CB -0.300 28.423 28.738 -0.025 0.000 0.921 229 Q HN 0.529 nan 8.270 nan 0.000 0.446 230 E N -1.073 119.097 120.200 -0.050 0.000 2.601 230 E HA 0.195 4.545 4.350 -0.000 0.000 0.219 230 E C -0.094 176.500 176.600 -0.011 0.000 0.964 230 E CA -0.096 56.294 56.400 -0.016 0.000 1.050 230 E CB 0.701 30.410 29.700 0.016 0.000 1.068 230 E HN 0.420 nan 8.360 nan 0.000 0.496 231 V N 4.402 124.286 119.914 -0.051 0.000 2.644 231 V HA -0.030 4.090 4.120 -0.000 0.000 0.305 231 V C -2.094 174.010 176.094 0.016 0.000 1.053 231 V CA -0.497 61.794 62.300 -0.015 0.000 1.186 231 V CB -0.289 31.486 31.823 -0.079 0.000 0.895 231 V HN 0.002 nan 8.190 nan 0.000 0.490 232 P HA 0.337 nan 4.420 nan 0.000 0.271 232 P C -0.578 176.891 177.300 0.281 0.000 1.216 232 P CA 0.138 63.346 63.100 0.179 0.000 0.771 232 P CB 0.429 32.226 31.700 0.162 0.000 0.864 233 I N 3.053 123.718 120.570 0.158 0.000 2.498 233 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 233 I C -0.662 175.314 176.117 -0.235 0.000 1.032 233 I CA -1.042 60.226 61.300 -0.052 0.000 1.073 233 I CB 2.035 39.954 38.000 -0.135 0.000 1.251 233 I HN 0.130 nan 8.210 nan 0.000 0.426 234 L N 5.865 126.745 121.223 -0.571 0.000 2.298 234 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 234 L C -0.404 176.274 176.870 -0.320 0.000 1.013 234 L CA 0.266 54.741 54.840 -0.608 0.000 0.824 234 L CB 1.586 42.918 42.059 -1.212 0.000 1.221 234 L HN 0.503 nan 8.230 nan 0.000 0.418 235 T N 6.613 121.041 114.554 -0.211 0.000 2.767 235 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 235 T C -0.316 174.237 174.700 -0.245 0.000 0.963 235 T CA -0.165 61.822 62.100 -0.188 0.000 1.019 235 T CB 0.472 69.271 68.868 -0.115 0.000 0.923 235 T HN 0.428 nan 8.240 nan 0.000 0.468 236 L N 3.077 124.111 121.223 -0.316 0.000 2.362 236 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 236 L C -0.122 176.544 176.870 -0.341 0.000 0.998 236 L CA -1.098 53.553 54.840 -0.316 0.000 0.820 236 L CB 1.895 43.730 42.059 -0.373 0.000 1.270 236 L HN 0.525 nan 8.230 nan 0.000 0.415 237 D N 2.602 122.840 120.400 -0.270 0.000 2.280 237 D HA 0.219 4.859 4.640 -0.000 0.000 0.243 237 D C 0.277 176.439 176.300 -0.231 0.000 1.129 237 D CA -0.244 53.616 54.000 -0.233 0.000 0.848 237 D CB 2.049 42.751 40.800 -0.164 0.000 1.107 237 D HN 0.329 nan 8.370 nan 0.000 0.471 238 V N 1.766 121.549 119.914 -0.218 0.000 3.085 238 V HA 0.270 4.390 4.120 -0.000 0.000 0.345 238 V C 1.166 177.199 176.094 -0.103 0.000 1.397 238 V CA -0.528 61.659 62.300 -0.188 0.000 1.165 238 V CB -0.063 31.634 31.823 -0.210 0.000 1.153 238 V HN 0.382 nan 8.190 nan 0.000 0.495 239 N N 1.611 120.254 118.700 -0.095 0.000 2.364 239 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 239 N C 0.639 176.128 175.510 -0.034 0.000 1.022 239 N CA 0.882 53.898 53.050 -0.056 0.000 0.883 239 N CB 0.184 38.635 38.487 -0.060 0.000 0.965 239 N HN 0.656 nan 8.380 nan 0.000 0.438 240 E N 1.151 121.323 120.200 -0.048 0.000 2.318 240 E HA 0.064 4.414 4.350 -0.000 0.000 0.265 240 E C -0.235 176.368 176.600 0.006 0.000 1.069 240 E CA -0.518 55.867 56.400 -0.026 0.000 0.893 240 E CB 0.633 30.307 29.700 -0.043 0.000 1.076 240 E HN 0.033 nan 8.360 nan 0.000 0.414 241 D N 0.434 120.855 120.400 0.034 0.000 2.478 241 D HA -0.127 4.513 4.640 -0.000 0.000 0.234 241 D C 0.768 177.126 176.300 0.096 0.000 1.154 241 D CA 0.182 54.233 54.000 0.084 0.000 0.874 241 D CB 0.337 41.183 40.800 0.076 0.000 1.198 241 D HN 0.347 nan 8.370 nan 0.000 0.455 242 F N 2.918 122.886 119.950 0.030 0.000 2.126 242 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 242 F C 2.321 178.163 175.800 0.070 0.000 1.096 242 F CA 1.987 60.014 58.000 0.044 0.000 1.255 242 F CB 0.054 39.063 39.000 0.016 0.000 0.997 242 F HN 0.502 nan 8.300 nan 0.000 0.479 243 K N -0.694 119.842 120.400 0.227 0.000 2.103 243 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 243 K C 1.345 177.985 176.600 0.067 0.000 1.048 243 K CA 1.881 58.266 56.287 0.163 0.000 0.930 243 K CB -0.684 31.898 32.500 0.137 0.000 0.716 243 K HN 0.184 nan 8.250 nan 0.000 0.444 244 D N 0.588 121.003 120.400 0.025 0.000 2.310 244 D HA -0.025 4.615 4.640 -0.000 0.000 0.212 244 D C 1.067 177.353 176.300 -0.025 0.000 0.965 244 D CA 0.869 54.872 54.000 0.004 0.000 0.879 244 D CB 0.305 41.105 40.800 -0.001 0.000 0.921 244 D HN 0.178 nan 8.370 nan 0.000 0.510 245 K N -1.235 119.129 120.400 -0.060 0.000 2.608 245 K HA 0.016 4.336 4.320 -0.000 0.000 0.209 245 K C 0.946 177.481 176.600 -0.107 0.000 1.369 245 K CA -0.276 55.956 56.287 -0.091 0.000 1.029 245 K CB 0.292 32.717 32.500 -0.125 0.000 1.139 245 K HN 0.062 nan 8.250 nan 0.000 0.623 246 Y N 2.708 122.865 120.300 -0.238 0.000 2.207 246 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 246 Y C 2.180 178.057 175.900 -0.038 0.000 1.156 246 Y CA 2.228 60.192 58.100 -0.226 0.000 1.182 246 Y CB 0.200 38.503 38.460 -0.261 0.000 0.979 246 Y HN 0.228 nan 8.280 nan 0.000 0.521 247 E N -0.169 119.944 120.200 -0.145 0.000 2.038 247 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 247 E C 2.348 178.844 176.600 -0.173 0.000 1.000 247 E CA 2.183 58.477 56.400 -0.177 0.000 0.803 247 E CB -0.266 29.410 29.700 -0.041 0.000 0.750 247 E HN 0.605 nan 8.360 nan 0.000 0.448 248 S N 0.683 116.312 115.700 -0.119 0.000 2.370 248 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 248 S C 2.114 176.648 174.600 -0.111 0.000 1.033 248 S CA 1.225 59.367 58.200 -0.096 0.000 1.011 248 S CB -0.706 62.444 63.200 -0.082 0.000 0.852 248 S HN 0.285 nan 8.310 nan 0.000 0.457 249 L N 1.024 122.156 121.223 -0.152 0.000 1.994 249 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 249 L C 2.767 179.631 176.870 -0.011 0.000 1.071 249 L CA 1.211 55.981 54.840 -0.118 0.000 0.745 249 L CB -0.962 40.988 42.059 -0.182 0.000 0.892 249 L HN 0.232 nan 8.230 nan 0.000 0.431 250 V N 0.389 120.215 119.914 -0.145 0.000 2.332 250 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 250 V C 3.072 179.163 176.094 -0.005 0.000 1.055 250 V CA 2.356 64.587 62.300 -0.115 0.000 1.038 250 V CB -1.057 30.530 31.823 -0.393 0.000 0.651 250 V HN 0.644 nan 8.190 nan 0.000 0.450 251 E N 0.071 120.247 120.200 -0.040 0.000 2.077 251 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 251 E C 2.111 178.736 176.600 0.041 0.000 0.989 251 E CA 1.673 58.076 56.400 0.006 0.000 0.800 251 E CB -0.540 29.150 29.700 -0.017 0.000 0.746 251 E HN 0.705 nan 8.360 nan 0.000 0.452 252 K N -0.236 120.177 120.400 0.022 0.000 2.097 252 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 252 K C 2.292 178.955 176.600 0.105 0.000 1.049 252 K CA 1.207 57.516 56.287 0.037 0.000 0.933 252 K CB -0.147 32.338 32.500 -0.025 0.000 0.717 252 K HN 0.270 nan 8.250 nan 0.000 0.442 253 V N 1.584 121.575 119.914 0.128 0.000 2.283 253 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 253 V C 1.951 178.197 176.094 0.254 0.000 1.039 253 V CA 1.643 64.065 62.300 0.203 0.000 1.016 253 V CB -0.318 31.622 31.823 0.196 0.000 0.650 253 V HN 0.271 nan 8.190 nan 0.000 0.449 254 K N -0.047 120.494 120.400 0.235 0.000 2.103 254 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 254 K C 2.183 178.895 176.600 0.188 0.000 1.048 254 K CA 1.945 58.387 56.287 0.258 0.000 0.930 254 K CB -0.196 32.436 32.500 0.221 0.000 0.716 254 K HN 0.605 nan 8.250 nan 0.000 0.444 255 E N 0.743 121.037 120.200 0.157 0.000 2.031 255 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 255 E C 1.898 178.593 176.600 0.158 0.000 0.994 255 E CA 1.032 57.509 56.400 0.129 0.000 0.800 255 E CB -0.207 29.556 29.700 0.104 0.000 0.752 255 E HN 0.298 nan 8.360 nan 0.000 0.447 256 F N 1.336 121.310 119.950 0.040 0.000 2.091 256 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 256 F C 2.011 177.829 175.800 0.030 0.000 1.103 256 F CA 1.557 59.574 58.000 0.029 0.000 1.228 256 F CB -0.074 38.943 39.000 0.029 0.000 0.984 256 F HN 0.041 nan 8.300 nan 0.000 0.477 257 L N 0.062 121.295 121.223 0.017 0.000 2.131 257 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 257 L C 2.635 179.446 176.870 -0.099 0.000 1.092 257 L CA 1.460 56.231 54.840 -0.115 0.000 0.759 257 L CB -0.927 41.163 42.059 0.051 0.000 0.903 257 L HN 0.355 nan 8.230 nan 0.000 0.435 258 S N -1.523 114.166 115.700 -0.017 0.000 2.489 258 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 258 S C 1.981 176.549 174.600 -0.054 0.000 0.995 258 S CA 0.938 59.130 58.200 -0.013 0.000 0.934 258 S CB -0.560 62.657 63.200 0.028 0.000 0.771 258 S HN 0.561 nan 8.310 nan 0.000 0.522 259 T N 0.708 115.204 114.554 -0.097 0.000 2.951 259 T HA 0.192 4.542 4.350 -0.000 0.000 0.268 259 T C 0.925 175.537 174.700 -0.148 0.000 1.073 259 T CA 0.173 62.210 62.100 -0.105 0.000 1.134 259 T CB -0.768 68.043 68.868 -0.095 0.000 0.884 259 T HN 0.392 nan 8.240 nan 0.000 0.479 260 L N 0.000 121.087 121.223 -0.227 0.000 2.949 260 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 260 L CA 0.000 54.716 54.840 -0.207 0.000 0.813 260 L CB 0.000 41.885 42.059 -0.290 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502