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 3g0q_1_A DATA FIRST_RESID 9 DATA SEQUENCE PAREFQRDLL DWFARERRDL PWRKDRDPYK VWVSEVMLQQ TRVETVIPYF DATA SEQUENCE EQFIDRFPTL EALADADEDE VLKAWEGLGY YSRVRNLHAA VKEVKTRYGG DATA SEQUENCE KVPDDPDEFS RLKGVGPYTV GAVLSLAYGV PEPAVDGNVM RVLSRLFLVT DATA SEQUENCE DDIAKCSTRK RFEQIVREIM AYENPGAFNE ALIELGALVC TPRRPSCLLC DATA SEQUENCE PVQAYCQAFA EGVAEELPVK MXXXXVKQVP LAVAVLADDE GRVLIRKRDS DATA SEQUENCE TGLLANLWEF PSCETDGADG KEKLEQMVGX XXXLQVELTE PIVSFEHAFS DATA SEQUENCE HLVWQLTVFP GRLVHGGPVE EPYRLAPEDE LKAYAFPVSH QRVWREYKEW DATA SEQUENCE AS 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.467 177.300 0.279 0.000 1.155 9 P CA 0.000 63.250 63.100 0.250 0.000 0.800 9 P CB 0.000 31.913 31.700 0.354 0.000 0.726 10 A N 1.190 124.113 122.820 0.172 0.000 1.881 10 A HA -0.200 3.683 4.320 -0.727 0.000 0.219 10 A C 2.517 180.223 177.584 0.203 0.000 1.215 10 A CA 3.300 55.423 52.037 0.145 0.000 0.648 10 A CB -0.880 18.168 19.000 0.079 0.000 0.832 10 A HN 0.353 nan 8.150 nan 0.000 0.455 11 R N -0.631 119.966 120.500 0.162 0.000 2.083 11 R HA -0.170 3.733 4.340 -0.727 0.000 0.237 11 R C 1.937 178.345 176.300 0.179 0.000 1.137 11 R CA 2.081 58.270 56.100 0.148 0.000 0.951 11 R CB -1.371 28.997 30.300 0.113 0.000 0.851 11 R HN 0.719 nan 8.270 nan 0.000 0.434 12 E N -0.295 120.040 120.200 0.225 0.000 2.072 12 E HA -0.102 3.812 4.350 -0.727 0.000 0.191 12 E C 1.877 178.631 176.600 0.256 0.000 0.985 12 E CA 1.230 57.786 56.400 0.260 0.000 0.801 12 E CB -0.499 29.394 29.700 0.323 0.000 0.750 12 E HN 0.632 nan 8.360 nan 0.000 0.452 13 F N 2.430 122.385 119.950 0.009 0.000 2.171 13 F HA -0.207 3.890 4.527 -0.718 0.000 0.300 13 F C 2.218 177.912 175.800 -0.177 0.000 1.090 13 F CA 1.586 59.271 58.000 -0.525 0.000 1.293 13 F CB -0.057 38.583 39.000 -0.599 0.000 1.013 13 F HN -0.031 nan 8.300 nan 0.000 0.486 14 Q N -0.006 119.915 119.800 0.202 0.000 2.050 14 Q HA -0.179 3.725 4.340 -0.727 0.000 0.202 14 Q C 2.332 178.368 176.000 0.060 0.000 0.980 14 Q CA 1.378 57.303 55.803 0.203 0.000 0.840 14 Q CB -0.347 28.533 28.738 0.237 0.000 0.898 14 Q HN 0.335 nan 8.270 nan 0.000 0.424 15 R N 0.964 121.503 120.500 0.065 0.000 2.091 15 R HA -0.130 3.774 4.340 -0.727 0.000 0.238 15 R C 1.662 177.976 176.300 0.024 0.000 1.136 15 R CA 1.351 57.487 56.100 0.060 0.000 0.959 15 R CB -0.512 29.837 30.300 0.081 0.000 0.856 15 R HN 0.407 nan 8.270 nan 0.000 0.437 16 D N 0.937 121.315 120.400 -0.036 0.000 2.097 16 D HA -0.124 4.080 4.640 -0.727 0.000 0.197 16 D C 2.024 178.275 176.300 -0.082 0.000 0.984 16 D CA 0.510 54.480 54.000 -0.049 0.000 0.826 16 D CB -0.275 40.483 40.800 -0.070 0.000 0.973 16 D HN 0.095 nan 8.370 nan 0.000 0.460 17 L N 0.738 121.794 121.223 -0.279 0.000 1.970 17 L HA -0.194 3.709 4.340 -0.727 0.000 0.212 17 L C 2.529 179.440 176.870 0.068 0.000 1.071 17 L CA 1.246 55.943 54.840 -0.239 0.000 0.751 17 L CB -0.412 41.355 42.059 -0.486 0.000 0.889 17 L HN 0.064 nan 8.230 nan 0.000 0.432 18 L N -0.468 120.788 121.223 0.055 0.000 2.127 18 L HA -0.279 3.625 4.340 -0.727 0.000 0.211 18 L C 2.138 179.109 176.870 0.168 0.000 1.089 18 L CA 1.557 56.486 54.840 0.148 0.000 0.757 18 L CB -0.527 41.611 42.059 0.132 0.000 0.899 18 L HN 0.364 nan 8.230 nan 0.000 0.434 19 D N -0.886 119.589 120.400 0.124 0.000 2.097 19 D HA -0.243 3.960 4.640 -0.727 0.000 0.197 19 D C 1.814 178.174 176.300 0.100 0.000 0.984 19 D CA 1.019 55.074 54.000 0.093 0.000 0.826 19 D CB -0.109 40.737 40.800 0.078 0.000 0.973 19 D HN 0.318 nan 8.370 nan 0.000 0.460 20 W N 0.264 121.561 121.300 -0.005 0.000 2.335 20 W HA -0.259 4.085 4.660 -0.528 0.000 0.311 20 W C 1.887 178.432 176.519 0.043 0.000 1.213 20 W CA 1.373 58.715 57.345 -0.006 0.000 1.274 20 W CB -0.861 28.576 29.460 -0.037 0.000 1.148 20 W HN 0.027 nan 8.180 nan 0.000 0.498 21 F N 1.570 121.421 119.950 -0.166 0.000 2.120 21 F HA -0.229 4.140 4.527 -0.264 0.000 0.300 21 F C 2.322 177.897 175.800 -0.376 0.000 1.095 21 F CA 2.685 60.450 58.000 -0.391 0.000 1.249 21 F CB -1.190 37.774 39.000 -0.062 0.000 0.995 21 F HN -0.021 nan 8.300 nan 0.000 0.480 22 A N 0.483 123.154 122.820 -0.248 0.000 1.940 22 A HA -0.181 3.703 4.320 -0.727 0.000 0.219 22 A C 2.333 179.696 177.584 -0.367 0.000 1.176 22 A CA 1.627 53.478 52.037 -0.309 0.000 0.631 22 A CB -0.474 18.451 19.000 -0.124 0.000 0.814 22 A HN 0.358 nan 8.150 nan 0.000 0.446 23 R N -0.930 119.353 120.500 -0.362 0.000 2.080 23 R HA 0.028 3.931 4.340 -0.727 0.000 0.222 23 R C 1.652 177.689 176.300 -0.439 0.000 1.107 23 R CA 1.427 57.327 56.100 -0.335 0.000 0.980 23 R CB -0.579 29.570 30.300 -0.251 0.000 0.879 23 R HN 0.544 nan 8.270 nan 0.000 0.439 24 E N 1.117 120.901 120.200 -0.695 0.000 2.447 24 E HA -0.005 3.909 4.350 -0.727 0.000 0.195 24 E C 0.006 176.237 176.600 -0.614 0.000 1.028 24 E CA -0.082 55.897 56.400 -0.702 0.000 0.876 24 E CB 0.139 29.191 29.700 -1.080 0.000 0.885 24 E HN 0.184 nan 8.360 nan 0.000 0.500 25 R N 0.816 120.875 120.500 -0.735 0.000 2.538 25 R HA 0.089 3.993 4.340 -0.727 0.000 0.282 25 R C -0.459 175.604 176.300 -0.394 0.000 1.009 25 R CA -0.087 55.624 56.100 -0.648 0.000 1.063 25 R CB 0.389 29.950 30.300 -1.232 0.000 0.945 25 R HN -0.138 nan 8.270 nan 0.000 0.414 26 R N 2.249 122.599 120.500 -0.250 0.000 2.543 26 R HA 0.031 3.934 4.340 -0.727 0.000 0.277 26 R C -0.453 175.704 176.300 -0.239 0.000 1.074 26 R CA -0.089 55.890 56.100 -0.202 0.000 1.076 26 R CB 0.635 30.852 30.300 -0.138 0.000 0.993 26 R HN 0.667 nan 8.270 nan 0.000 0.459 27 D N 4.396 124.658 120.400 -0.230 0.000 2.517 27 D HA 0.094 4.298 4.640 -0.727 0.000 0.220 27 D C -0.097 176.019 176.300 -0.307 0.000 1.158 27 D CA 0.141 53.995 54.000 -0.243 0.000 0.992 27 D CB 0.496 41.183 40.800 -0.189 0.000 1.058 27 D HN 0.192 nan 8.370 nan 0.000 0.516 28 L N 1.959 122.909 121.223 -0.455 0.000 2.399 28 L HA 0.228 4.131 4.340 -0.727 0.000 0.265 28 L C -1.162 175.237 176.870 -0.785 0.000 1.089 28 L CA -1.896 52.486 54.840 -0.763 0.000 0.802 28 L CB 0.715 42.028 42.059 -1.244 0.000 1.180 28 L HN -0.024 nan 8.230 nan 0.000 0.454 29 P HA -0.204 nan 4.420 nan 0.000 0.215 29 P C 0.907 178.049 177.300 -0.263 0.000 1.163 29 P CA 1.616 64.512 63.100 -0.341 0.000 0.894 29 P CB -0.065 31.593 31.700 -0.071 0.000 0.791 30 W N -0.977 120.088 121.300 -0.391 0.000 2.961 30 W HA 0.160 4.393 4.660 -0.712 0.000 0.240 30 W C 1.154 177.604 176.519 -0.115 0.000 1.305 30 W CA -0.060 57.077 57.345 -0.345 0.000 1.465 30 W CB -1.163 27.894 29.460 -0.672 0.000 1.135 30 W HN -0.153 nan 8.180 nan 0.000 0.688 31 R N 0.715 121.072 120.500 -0.240 0.000 2.427 31 R HA 0.152 4.056 4.340 -0.727 0.000 0.262 31 R C 1.645 177.907 176.300 -0.064 0.000 0.943 31 R CA -0.123 55.913 56.100 -0.106 0.000 1.081 31 R CB 0.103 30.284 30.300 -0.199 0.000 1.166 31 R HN 0.237 nan 8.270 nan 0.000 0.534 32 K N 0.828 121.209 120.400 -0.032 0.000 2.057 32 K HA -0.103 3.781 4.320 -0.727 0.000 0.206 32 K C 0.475 177.092 176.600 0.028 0.000 1.050 32 K CA 1.554 57.839 56.287 -0.004 0.000 0.935 32 K CB 0.064 32.584 32.500 0.033 0.000 0.715 32 K HN 0.246 nan 8.250 nan 0.000 0.439 33 D N -2.020 118.420 120.400 0.067 0.000 2.781 33 D HA 0.180 4.384 4.640 -0.727 0.000 0.295 33 D C -0.197 176.149 176.300 0.076 0.000 1.143 33 D CA -0.875 53.165 54.000 0.068 0.000 1.076 33 D CB 0.633 41.483 40.800 0.082 0.000 1.444 33 D HN -0.222 nan 8.370 nan 0.000 0.567 34 R N -0.549 119.984 120.500 0.055 0.000 2.662 34 R HA 0.204 4.108 4.340 -0.727 0.000 0.396 34 R C -0.538 175.761 176.300 -0.002 0.000 1.096 34 R CA -0.567 55.548 56.100 0.025 0.000 1.081 34 R CB 0.180 30.475 30.300 -0.008 0.000 1.382 34 R HN 0.423 nan 8.270 nan 0.000 0.580 35 D N 1.918 122.356 120.400 0.064 0.000 2.472 35 D HA -0.003 4.201 4.640 -0.727 0.000 0.248 35 D C -1.539 174.809 176.300 0.080 0.000 1.174 35 D CA -1.767 52.286 54.000 0.087 0.000 0.883 35 D CB 1.448 42.353 40.800 0.177 0.000 1.149 35 D HN -0.061 nan 8.370 nan 0.000 0.488 36 P HA -0.217 nan 4.420 nan 0.000 0.216 36 P C 1.170 178.620 177.300 0.250 0.000 1.157 36 P CA 1.280 64.362 63.100 -0.030 0.000 0.880 36 P CB -0.144 31.504 31.700 -0.088 0.000 0.791 37 Y N 1.092 121.526 120.300 0.223 0.000 2.145 37 Y HA -0.202 3.913 4.550 -0.725 0.000 0.286 37 Y C 1.987 178.071 175.900 0.306 0.000 1.145 37 Y CA 1.730 60.017 58.100 0.311 0.000 1.148 37 Y CB -0.741 37.859 38.460 0.233 0.000 0.981 37 Y HN -0.174 nan 8.280 nan 0.000 0.507 38 K N -0.674 119.815 120.400 0.148 0.000 2.097 38 K HA -0.114 3.770 4.320 -0.727 0.000 0.205 38 K C 2.002 178.748 176.600 0.244 0.000 1.050 38 K CA 1.507 57.897 56.287 0.172 0.000 0.938 38 K CB -0.316 32.394 32.500 0.350 0.000 0.718 38 K HN 0.216 nan 8.250 nan 0.000 0.442 39 V N 0.290 120.319 119.914 0.191 0.000 2.307 39 V HA -0.228 3.456 4.120 -0.727 0.000 0.245 39 V C 1.960 178.152 176.094 0.162 0.000 1.045 39 V CA 1.511 63.891 62.300 0.134 0.000 1.024 39 V CB -0.548 31.318 31.823 0.072 0.000 0.651 39 V HN 0.497 nan 8.190 nan 0.000 0.449 40 W N 0.916 122.217 121.300 0.001 0.000 2.335 40 W HA -0.171 4.050 4.660 -0.732 0.000 0.311 40 W C 2.360 178.881 176.519 0.003 0.000 1.213 40 W CA 1.887 59.263 57.345 0.051 0.000 1.274 40 W CB -0.953 28.597 29.460 0.148 0.000 1.148 40 W HN 0.110 nan 8.180 nan 0.000 0.498 41 V N 1.468 121.381 119.914 -0.001 0.000 2.287 41 V HA -0.356 3.328 4.120 -0.727 0.000 0.248 41 V C 2.783 178.860 176.094 -0.029 0.000 1.053 41 V CA 2.834 65.042 62.300 -0.154 0.000 1.027 41 V CB -1.596 30.070 31.823 -0.263 0.000 0.646 41 V HN 0.371 nan 8.190 nan 0.000 0.447 42 S N -0.183 115.523 115.700 0.011 0.000 2.368 42 S HA -0.244 3.789 4.470 -0.727 0.000 0.225 42 S C 1.857 176.220 174.600 -0.396 0.000 1.030 42 S CA 1.538 59.503 58.200 -0.391 0.000 0.999 42 S CB -0.487 62.131 63.200 -0.969 0.000 0.844 42 S HN 0.619 nan 8.310 nan 0.000 0.459 43 E N 1.057 121.159 120.200 -0.163 0.000 2.110 43 E HA -0.042 3.871 4.350 -0.727 0.000 0.193 43 E C 2.350 179.001 176.600 0.084 0.000 0.988 43 E CA 1.095 57.490 56.400 -0.009 0.000 0.804 43 E CB -0.667 29.096 29.700 0.106 0.000 0.745 43 E HN 0.525 nan 8.360 nan 0.000 0.458 44 V N 1.163 121.146 119.914 0.115 0.000 2.453 44 V HA -0.200 3.484 4.120 -0.727 0.000 0.247 44 V C 2.413 178.595 176.094 0.148 0.000 1.048 44 V CA 1.372 63.766 62.300 0.157 0.000 1.049 44 V CB -0.423 31.477 31.823 0.129 0.000 0.672 44 V HN 0.232 nan 8.190 nan 0.000 0.457 45 M N -0.688 118.930 119.600 0.030 0.000 2.159 45 M HA -0.121 3.922 4.480 -0.727 0.000 0.263 45 M C 2.003 178.182 176.300 -0.202 0.000 1.063 45 M CA 1.784 56.982 55.300 -0.171 0.000 1.110 45 M CB -0.327 32.070 32.600 -0.339 0.000 1.374 45 M HN 0.272 nan 8.290 nan 0.000 0.411 46 L N -0.334 120.763 121.223 -0.209 0.000 2.465 46 L HA -0.090 3.814 4.340 -0.727 0.000 0.224 46 L C 0.665 177.473 176.870 -0.104 0.000 1.145 46 L CA 0.183 54.909 54.840 -0.191 0.000 0.834 46 L CB -0.468 41.447 42.059 -0.239 0.000 0.944 46 L HN 0.293 nan 8.230 nan 0.000 0.451 47 Q N 1.426 121.206 119.800 -0.033 0.000 2.244 47 Q HA -0.031 3.872 4.340 -0.727 0.000 0.276 47 Q C 0.069 176.071 176.000 0.004 0.000 1.122 47 Q CA 0.101 55.906 55.803 0.003 0.000 0.920 47 Q CB 0.299 29.090 28.738 0.087 0.000 1.186 47 Q HN 0.140 nan 8.270 nan 0.000 0.393 48 Q N -0.259 119.523 119.800 -0.030 0.000 2.480 48 Q HA -0.179 3.724 4.340 -0.727 0.000 0.265 48 Q C -0.877 175.054 176.000 -0.114 0.000 1.072 48 Q CA 1.294 57.074 55.803 -0.038 0.000 1.018 48 Q CB -2.120 26.657 28.738 0.065 0.000 1.433 48 Q HN 0.679 nan 8.270 nan 0.000 0.513 49 T N -0.066 114.416 114.554 -0.120 0.000 2.952 49 T HA 0.509 4.423 4.350 -0.727 0.000 0.305 49 T C 0.120 174.756 174.700 -0.108 0.000 1.064 49 T CA -0.920 61.090 62.100 -0.150 0.000 1.008 49 T CB 1.770 70.509 68.868 -0.216 0.000 1.078 49 T HN 0.103 nan 8.240 nan 0.000 0.459 50 R N 1.322 121.775 120.500 -0.080 0.000 2.594 50 R HA 0.278 4.182 4.340 -0.727 0.000 0.272 50 R C 1.355 177.659 176.300 0.007 0.000 1.074 50 R CA -0.453 55.629 56.100 -0.031 0.000 1.105 50 R CB 0.449 30.739 30.300 -0.017 0.000 1.008 50 R HN 0.392 nan 8.270 nan 0.000 0.472 51 V N 2.787 122.739 119.914 0.063 0.000 2.282 51 V HA -0.310 3.373 4.120 -0.727 0.000 0.249 51 V C 1.718 177.905 176.094 0.156 0.000 1.057 51 V CA 2.182 64.587 62.300 0.174 0.000 1.032 51 V CB -0.479 31.469 31.823 0.209 0.000 0.645 51 V HN 0.744 nan 8.190 nan 0.000 0.447 52 E N -0.016 120.237 120.200 0.087 0.000 2.118 52 E HA -0.182 3.731 4.350 -0.727 0.000 0.195 52 E C 2.162 178.812 176.600 0.084 0.000 0.992 52 E CA 1.874 58.316 56.400 0.070 0.000 0.804 52 E CB -0.618 29.106 29.700 0.040 0.000 0.741 52 E HN 0.634 nan 8.360 nan 0.000 0.458 53 T N -0.002 114.591 114.554 0.065 0.000 2.857 53 T HA -0.054 3.860 4.350 -0.727 0.000 0.266 53 T C 2.034 176.815 174.700 0.135 0.000 1.048 53 T CA 0.863 63.007 62.100 0.074 0.000 1.139 53 T CB -0.206 68.654 68.868 -0.014 0.000 0.874 53 T HN -0.024 nan 8.240 nan 0.000 0.455 54 V N 1.550 121.517 119.914 0.089 0.000 2.307 54 V HA -0.118 3.565 4.120 -0.727 0.000 0.245 54 V C 2.399 178.673 176.094 0.300 0.000 1.045 54 V CA 1.214 63.579 62.300 0.110 0.000 1.024 54 V CB -0.680 31.131 31.823 -0.019 0.000 0.651 54 V HN 0.458 nan 8.190 nan 0.000 0.449 55 I N 0.157 120.925 120.570 0.331 0.000 2.103 55 I HA -0.310 3.423 4.170 -0.727 0.000 0.241 55 I C -0.023 176.260 176.117 0.276 0.000 1.036 55 I CA 2.374 63.866 61.300 0.319 0.000 1.300 55 I CB -1.656 36.436 38.000 0.153 0.000 1.010 55 I HN 0.371 nan 8.210 nan 0.000 0.406 56 P HA -0.173 nan 4.420 nan 0.000 0.216 56 P C 1.468 178.802 177.300 0.057 0.000 1.153 56 P CA 1.619 64.761 63.100 0.069 0.000 0.848 56 P CB -0.111 31.573 31.700 -0.028 0.000 0.787 57 Y N -2.166 118.182 120.300 0.081 0.000 2.181 57 Y HA -0.167 3.945 4.550 -0.730 0.000 0.288 57 Y C 2.358 178.346 175.900 0.146 0.000 1.146 57 Y CA 1.212 59.345 58.100 0.055 0.000 1.164 57 Y CB -1.145 37.250 38.460 -0.109 0.000 0.982 57 Y HN -0.119 nan 8.280 nan 0.000 0.515 58 F N 0.982 121.056 119.950 0.207 0.000 2.134 58 F HA -0.206 3.894 4.527 -0.713 0.000 0.299 58 F C 2.205 178.146 175.800 0.235 0.000 1.097 58 F CA 1.786 59.908 58.000 0.203 0.000 1.264 58 F CB -0.220 38.947 39.000 0.278 0.000 1.001 58 F HN -0.038 nan 8.300 nan 0.000 0.479 59 E N 0.245 120.606 120.200 0.269 0.000 2.031 59 E HA -0.265 3.648 4.350 -0.727 0.000 0.193 59 E C 2.316 178.930 176.600 0.024 0.000 0.994 59 E CA 1.688 58.164 56.400 0.127 0.000 0.800 59 E CB -0.526 29.256 29.700 0.138 0.000 0.752 59 E HN 0.589 nan 8.360 nan 0.000 0.447 60 Q N -0.572 119.250 119.800 0.037 0.000 2.050 60 Q HA -0.210 3.694 4.340 -0.727 0.000 0.202 60 Q C 2.232 178.221 176.000 -0.019 0.000 0.980 60 Q CA 1.605 57.399 55.803 -0.014 0.000 0.840 60 Q CB -0.477 28.241 28.738 -0.033 0.000 0.898 60 Q HN 0.399 nan 8.270 nan 0.000 0.424 61 F N 1.072 120.985 119.950 -0.062 0.000 2.095 61 F HA -0.266 3.826 4.527 -0.726 0.000 0.298 61 F C 2.126 177.888 175.800 -0.062 0.000 1.104 61 F CA 1.305 59.307 58.000 0.003 0.000 1.232 61 F CB -0.104 38.968 39.000 0.120 0.000 0.987 61 F HN 0.127 nan 8.300 nan 0.000 0.475 62 I N 0.287 120.891 120.570 0.057 0.000 2.286 62 I HA -0.265 3.469 4.170 -0.727 0.000 0.248 62 I C 2.000 178.093 176.117 -0.041 0.000 1.115 62 I CA 1.368 62.655 61.300 -0.021 0.000 1.392 62 I CB -1.390 36.441 38.000 -0.281 0.000 1.065 62 I HN 0.194 nan 8.210 nan 0.000 0.418 63 D N 0.369 120.711 120.400 -0.097 0.000 2.117 63 D HA -0.196 4.008 4.640 -0.727 0.000 0.197 63 D C 2.284 178.459 176.300 -0.208 0.000 0.987 63 D CA 1.042 54.976 54.000 -0.111 0.000 0.829 63 D CB -0.045 40.695 40.800 -0.099 0.000 0.961 63 D HN 0.135 nan 8.370 nan 0.000 0.460 64 R N -0.433 119.828 120.500 -0.399 0.000 2.153 64 R HA -0.013 3.891 4.340 -0.727 0.000 0.218 64 R C -0.113 175.630 176.300 -0.928 0.000 1.072 64 R CA 0.689 56.339 56.100 -0.749 0.000 0.990 64 R CB -0.001 29.634 30.300 -1.108 0.000 0.889 64 R HN -0.008 nan 8.270 nan 0.000 0.452 65 F N 0.319 120.160 119.950 -0.182 0.000 2.710 65 F HA 0.379 4.468 4.527 -0.729 0.000 0.345 65 F C -1.812 174.036 175.800 0.079 0.000 1.362 65 F CA -2.762 55.173 58.000 -0.109 0.000 1.175 65 F CB 1.946 40.802 39.000 -0.239 0.000 1.561 65 F HN -0.075 nan 8.300 nan 0.000 0.593 66 P HA -0.072 nan 4.420 nan 0.000 0.220 66 P C 0.401 177.812 177.300 0.184 0.000 1.148 66 P CA 1.284 64.489 63.100 0.175 0.000 0.803 66 P CB 0.370 32.113 31.700 0.073 0.000 0.782 67 T N -4.612 109.921 114.554 -0.035 0.000 2.887 67 T HA 0.366 4.279 4.350 -0.727 0.000 0.292 67 T C 0.840 174.967 174.700 -0.954 0.000 1.087 67 T CA -0.887 60.968 62.100 -0.409 0.000 1.009 67 T CB 1.387 70.151 68.868 -0.174 0.000 1.203 67 T HN -0.119 nan 8.240 nan 0.000 0.518 68 L N 0.680 121.214 121.223 -1.149 0.000 2.083 68 L HA -0.062 3.842 4.340 -0.727 0.000 0.209 68 L C 2.610 179.325 176.870 -0.258 0.000 1.083 68 L CA 2.219 56.611 54.840 -0.747 0.000 0.752 68 L CB -0.480 41.434 42.059 -0.242 0.000 0.899 68 L HN 0.952 nan 8.230 nan 0.000 0.433 69 E N 0.339 120.432 120.200 -0.178 0.000 2.047 69 E HA -0.184 3.729 4.350 -0.727 0.000 0.191 69 E C 2.021 178.591 176.600 -0.049 0.000 0.987 69 E CA 1.297 57.654 56.400 -0.072 0.000 0.799 69 E CB -0.810 28.865 29.700 -0.042 0.000 0.752 69 E HN 0.412 nan 8.360 nan 0.000 0.449 70 A N 1.040 123.830 122.820 -0.051 0.000 1.908 70 A HA -0.125 3.758 4.320 -0.727 0.000 0.218 70 A C 2.266 179.883 177.584 0.055 0.000 1.181 70 A CA 1.685 53.741 52.037 0.032 0.000 0.627 70 A CB -0.831 18.211 19.000 0.071 0.000 0.818 70 A HN 0.341 nan 8.150 nan 0.000 0.445 71 L N -0.390 120.823 121.223 -0.018 0.000 2.056 71 L HA 0.010 3.914 4.340 -0.727 0.000 0.207 71 L C 2.640 179.484 176.870 -0.044 0.000 1.078 71 L CA 2.118 56.848 54.840 -0.183 0.000 0.749 71 L CB -0.818 41.212 42.059 -0.048 0.000 0.901 71 L HN 0.330 nan 8.230 nan 0.000 0.433 72 A N -0.805 122.012 122.820 -0.005 0.000 1.908 72 A HA -0.223 3.661 4.320 -0.727 0.000 0.218 72 A C 1.921 179.502 177.584 -0.005 0.000 1.181 72 A CA 1.977 54.001 52.037 -0.022 0.000 0.627 72 A CB -0.818 18.161 19.000 -0.035 0.000 0.818 72 A HN 0.540 nan 8.150 nan 0.000 0.445 73 D N -0.103 120.307 120.400 0.016 0.000 2.363 73 D HA 0.254 4.458 4.640 -0.727 0.000 0.220 73 D C 0.817 177.154 176.300 0.061 0.000 0.994 73 D CA 0.825 54.841 54.000 0.026 0.000 0.890 73 D CB -0.213 40.599 40.800 0.021 0.000 0.906 73 D HN 0.452 nan 8.370 nan 0.000 0.530 74 A N 1.269 124.141 122.820 0.087 0.000 2.371 74 A HA 0.278 4.161 4.320 -0.727 0.000 0.257 74 A C -0.119 177.524 177.584 0.099 0.000 1.089 74 A CA -0.644 51.436 52.037 0.072 0.000 0.794 74 A CB 0.287 19.258 19.000 -0.050 0.000 1.029 74 A HN 0.071 nan 8.150 nan 0.000 0.488 75 D N 0.780 121.216 120.400 0.060 0.000 2.389 75 D HA 0.111 4.314 4.640 -0.727 0.000 0.247 75 D C 0.759 177.073 176.300 0.024 0.000 1.128 75 D CA -0.201 53.837 54.000 0.062 0.000 0.884 75 D CB 0.691 41.508 40.800 0.028 0.000 1.194 75 D HN 0.662 nan 8.370 nan 0.000 0.441 76 E N 1.088 121.340 120.200 0.085 0.000 2.171 76 E HA -0.298 3.616 4.350 -0.727 0.000 0.197 76 E C 0.780 177.354 176.600 -0.044 0.000 0.997 76 E CA 1.199 57.593 56.400 -0.010 0.000 0.810 76 E CB 0.109 29.860 29.700 0.086 0.000 0.738 76 E HN 0.524 nan 8.360 nan 0.000 0.467 77 D N 0.267 120.670 120.400 0.005 0.000 2.123 77 D HA -0.199 4.005 4.640 -0.727 0.000 0.196 77 D C 1.797 178.099 176.300 0.004 0.000 0.992 77 D CA 1.034 55.046 54.000 0.021 0.000 0.833 77 D CB -0.145 40.663 40.800 0.014 0.000 0.954 77 D HN 0.386 nan 8.370 nan 0.000 0.455 78 E N 0.531 120.733 120.200 0.003 0.000 2.152 78 E HA -0.104 3.810 4.350 -0.727 0.000 0.192 78 E C 2.136 178.824 176.600 0.146 0.000 0.983 78 E CA 0.355 56.792 56.400 0.061 0.000 0.818 78 E CB 0.325 30.085 29.700 0.100 0.000 0.758 78 E HN -0.006 nan 8.360 nan 0.000 0.467 79 V N 1.249 121.160 119.914 -0.005 0.000 2.358 79 V HA -0.233 3.451 4.120 -0.727 0.000 0.246 79 V C 2.398 178.580 176.094 0.145 0.000 1.047 79 V CA 1.234 63.492 62.300 -0.071 0.000 1.035 79 V CB -0.334 31.156 31.823 -0.556 0.000 0.658 79 V HN 0.345 nan 8.190 nan 0.000 0.452 80 L N -0.080 121.196 121.223 0.089 0.000 2.093 80 L HA -0.164 3.740 4.340 -0.727 0.000 0.208 80 L C 2.602 179.641 176.870 0.282 0.000 1.085 80 L CA 1.537 56.486 54.840 0.181 0.000 0.755 80 L CB -0.426 41.680 42.059 0.078 0.000 0.904 80 L HN 0.301 nan 8.230 nan 0.000 0.435 81 K N 0.852 121.369 120.400 0.195 0.000 2.103 81 K HA -0.148 3.736 4.320 -0.727 0.000 0.207 81 K C 1.843 178.610 176.600 0.278 0.000 1.048 81 K CA 1.661 58.058 56.287 0.183 0.000 0.930 81 K CB -0.296 32.252 32.500 0.080 0.000 0.716 81 K HN 0.229 nan 8.250 nan 0.000 0.444 82 A N -0.639 122.390 122.820 0.349 0.000 2.119 82 A HA -0.091 3.792 4.320 -0.727 0.000 0.217 82 A C 1.813 179.793 177.584 0.661 0.000 1.153 82 A CA 0.922 53.221 52.037 0.437 0.000 0.692 82 A CB -0.740 18.548 19.000 0.480 0.000 0.799 82 A HN 0.642 nan 8.150 nan 0.000 0.458 83 W N 0.756 122.311 121.300 0.425 0.000 3.220 83 W HA 0.197 4.422 4.660 -0.726 0.000 0.328 83 W C 0.219 177.010 176.519 0.453 0.000 1.205 83 W CA -0.179 57.404 57.345 0.397 0.000 1.773 83 W CB 0.105 29.755 29.460 0.316 0.000 1.086 83 W HN 0.418 nan 8.180 nan 0.000 0.622 84 E N 0.357 120.925 120.200 0.613 0.000 2.585 84 E HA 0.183 4.097 4.350 -0.727 0.000 0.252 84 E C 1.140 178.048 176.600 0.514 0.000 0.981 84 E CA 1.540 58.253 56.400 0.522 0.000 0.943 84 E CB 0.045 29.946 29.700 0.336 0.000 0.923 84 E HN 0.351 nan 8.360 nan 0.000 0.486 85 G N 3.865 112.956 108.800 0.484 0.000 2.213 85 G HA2 -0.265 3.259 3.960 -0.727 0.000 0.226 85 G HA3 -0.265 3.259 3.960 -0.727 0.000 0.226 85 G C 0.726 175.618 174.900 -0.014 0.000 0.992 85 G CA 0.201 45.493 45.100 0.320 0.000 0.632 85 G HN 0.565 nan 8.290 nan 0.000 0.511 86 L N 0.819 121.827 121.223 -0.357 0.000 2.270 86 L HA 0.448 4.352 4.340 -0.727 0.000 0.210 86 L C 1.726 178.256 176.870 -0.566 0.000 1.104 86 L CA 1.266 55.634 54.840 -0.787 0.000 0.804 86 L CB -0.275 40.935 42.059 -1.415 0.000 0.937 86 L HN 1.243 nan 8.230 nan 0.000 0.450 87 G N -1.485 106.918 108.800 -0.661 0.000 2.707 87 G HA2 -0.281 3.242 3.960 -0.727 0.000 0.686 87 G HA3 -0.281 3.242 3.960 -0.727 0.000 0.686 87 G C -0.244 174.354 174.900 -0.504 0.000 1.315 87 G CA -0.384 44.336 45.100 -0.633 0.000 0.832 87 G HN 0.232 nan 8.290 nan 0.000 0.573 88 Y N -0.936 119.192 120.300 -0.286 0.000 2.980 88 Y HA -0.302 3.811 4.550 -0.728 0.000 0.199 88 Y C 1.792 177.630 175.900 -0.105 0.000 1.319 88 Y CA 0.714 58.754 58.100 -0.101 0.000 0.877 88 Y CB -1.342 37.094 38.460 -0.041 0.000 1.259 88 Y HN 0.649 nan 8.280 nan 0.000 0.437 89 Y N -1.358 119.102 120.300 0.268 0.000 2.465 89 Y HA -0.259 3.856 4.550 -0.726 0.000 0.289 89 Y C 2.148 177.977 175.900 -0.119 0.000 1.150 89 Y CA 1.359 59.506 58.100 0.078 0.000 1.293 89 Y CB -0.126 38.395 38.460 0.102 0.000 0.977 89 Y HN 0.302 nan 8.280 nan 0.000 0.556 90 S N -0.294 115.433 115.700 0.045 0.000 2.447 90 S HA -0.141 3.893 4.470 -0.727 0.000 0.233 90 S C 1.935 176.452 174.600 -0.138 0.000 1.006 90 S CA 0.679 58.850 58.200 -0.047 0.000 0.957 90 S CB -0.177 62.998 63.200 -0.042 0.000 0.773 90 S HN 0.476 nan 8.310 nan 0.000 0.507 91 R N 0.379 120.783 120.500 -0.160 0.000 2.091 91 R HA -0.043 3.860 4.340 -0.727 0.000 0.238 91 R C 2.237 178.246 176.300 -0.485 0.000 1.136 91 R CA 1.304 57.277 56.100 -0.212 0.000 0.959 91 R CB -0.613 29.663 30.300 -0.041 0.000 0.856 91 R HN 0.282 nan 8.270 nan 0.000 0.437 92 V N 0.739 120.123 119.914 -0.884 0.000 2.788 92 V HA -0.115 3.569 4.120 -0.727 0.000 0.251 92 V C 2.019 177.864 176.094 -0.414 0.000 1.068 92 V CA 1.263 62.982 62.300 -0.968 0.000 1.090 92 V CB -0.228 30.713 31.823 -1.469 0.000 0.710 92 V HN 0.229 nan 8.190 nan 0.000 0.467 93 R N 0.217 120.553 120.500 -0.274 0.000 2.066 93 R HA -0.122 3.782 4.340 -0.727 0.000 0.232 93 R C 2.094 178.348 176.300 -0.077 0.000 1.131 93 R CA 2.186 58.218 56.100 -0.114 0.000 0.955 93 R CB -0.419 29.835 30.300 -0.077 0.000 0.851 93 R HN 0.632 nan 8.270 nan 0.000 0.432 94 N N 0.322 118.959 118.700 -0.105 0.000 2.188 94 N HA -0.157 4.147 4.740 -0.727 0.000 0.184 94 N C 1.642 177.122 175.510 -0.050 0.000 1.018 94 N CA 0.578 53.592 53.050 -0.060 0.000 0.858 94 N CB -0.033 38.422 38.487 -0.052 0.000 0.989 94 N HN 0.043 nan 8.380 nan 0.000 0.426 95 L N 0.653 121.795 121.223 -0.135 0.000 2.093 95 L HA -0.136 3.768 4.340 -0.727 0.000 0.208 95 L C 2.020 178.814 176.870 -0.128 0.000 1.085 95 L CA 1.731 56.450 54.840 -0.203 0.000 0.755 95 L CB -0.780 41.065 42.059 -0.357 0.000 0.904 95 L HN 0.280 nan 8.230 nan 0.000 0.435 96 H N -0.847 118.105 119.070 -0.196 0.000 2.293 96 H HA -0.130 3.989 4.556 -0.728 0.000 0.300 96 H C 2.055 177.330 175.328 -0.088 0.000 1.082 96 H CA 1.113 57.070 56.048 -0.151 0.000 1.308 96 H CB 0.303 29.975 29.762 -0.150 0.000 1.375 96 H HN 0.496 nan 8.280 nan 0.000 0.495 97 A N 1.121 123.912 122.820 -0.048 0.000 1.883 97 A HA -0.178 3.705 4.320 -0.727 0.000 0.217 97 A C 2.582 180.164 177.584 -0.004 0.000 1.186 97 A CA 1.760 53.752 52.037 -0.076 0.000 0.624 97 A CB -1.080 17.898 19.000 -0.036 0.000 0.822 97 A HN 0.591 nan 8.150 nan 0.000 0.444 98 A N -0.907 121.951 122.820 0.062 0.000 1.933 98 A HA 0.020 3.904 4.320 -0.727 0.000 0.218 98 A C 2.226 179.974 177.584 0.273 0.000 1.175 98 A CA 1.719 53.883 52.037 0.212 0.000 0.628 98 A CB -0.820 18.401 19.000 0.370 0.000 0.814 98 A HN 0.392 nan 8.150 nan 0.000 0.444 99 V N -0.114 119.859 119.914 0.099 0.000 2.427 99 V HA -0.216 3.467 4.120 -0.727 0.000 0.248 99 V C 2.421 178.566 176.094 0.086 0.000 1.051 99 V CA 2.221 64.582 62.300 0.101 0.000 1.048 99 V CB -0.502 31.313 31.823 -0.014 0.000 0.666 99 V HN 0.545 nan 8.190 nan 0.000 0.456 100 K N -0.281 120.110 120.400 -0.014 0.000 2.148 100 K HA -0.215 3.669 4.320 -0.727 0.000 0.204 100 K C 2.140 178.753 176.600 0.023 0.000 1.050 100 K CA 1.505 57.762 56.287 -0.050 0.000 0.942 100 K CB -0.058 32.345 32.500 -0.161 0.000 0.724 100 K HN 0.412 nan 8.250 nan 0.000 0.446 101 E N 0.806 121.050 120.200 0.073 0.000 2.072 101 E HA -0.138 3.776 4.350 -0.727 0.000 0.191 101 E C 1.710 178.425 176.600 0.191 0.000 0.985 101 E CA 1.038 57.504 56.400 0.110 0.000 0.801 101 E CB -0.013 29.776 29.700 0.148 0.000 0.750 101 E HN -0.036 nan 8.360 nan 0.000 0.452 102 V N 0.940 121.034 119.914 0.298 0.000 2.515 102 V HA -0.191 3.492 4.120 -0.727 0.000 0.250 102 V C 2.400 178.648 176.094 0.257 0.000 1.058 102 V CA 1.932 64.469 62.300 0.395 0.000 1.064 102 V CB -0.459 31.628 31.823 0.441 0.000 0.675 102 V HN 0.294 nan 8.190 nan 0.000 0.461 103 K N 0.431 120.925 120.400 0.158 0.000 1.991 103 K HA -0.184 3.700 4.320 -0.727 0.000 0.207 103 K C 2.358 178.992 176.600 0.057 0.000 1.045 103 K CA 2.066 58.409 56.287 0.093 0.000 0.937 103 K CB -0.338 32.191 32.500 0.048 0.000 0.720 103 K HN 0.630 nan 8.250 nan 0.000 0.438 104 T N -1.385 113.185 114.554 0.027 0.000 2.812 104 T HA -0.103 3.810 4.350 -0.727 0.000 0.264 104 T C 2.133 176.803 174.700 -0.049 0.000 1.042 104 T CA 1.037 63.130 62.100 -0.011 0.000 1.140 104 T CB -0.176 68.677 68.868 -0.025 0.000 0.870 104 T HN 0.211 nan 8.240 nan 0.000 0.445 105 R N -0.486 119.960 120.500 -0.089 0.000 2.127 105 R HA 0.179 4.083 4.340 -0.727 0.000 0.217 105 R C 0.761 176.806 176.300 -0.424 0.000 1.074 105 R CA 0.751 56.678 56.100 -0.287 0.000 0.991 105 R CB -0.018 30.033 30.300 -0.415 0.000 0.895 105 R HN 0.514 nan 8.270 nan 0.000 0.450 106 Y N -0.792 119.537 120.300 0.048 0.000 2.696 106 Y HA 0.358 4.473 4.550 -0.726 0.000 0.260 106 Y C 0.745 176.673 175.900 0.046 0.000 1.165 106 Y CA -0.247 57.882 58.100 0.048 0.000 1.189 106 Y CB 1.090 39.589 38.460 0.066 0.000 1.180 106 Y HN 0.222 nan 8.280 nan 0.000 0.538 107 G N 0.571 109.447 108.800 0.126 0.000 2.323 107 G HA2 -0.122 3.402 3.960 -0.727 0.000 0.292 107 G HA3 -0.122 3.402 3.960 -0.727 0.000 0.292 107 G C 1.271 176.238 174.900 0.110 0.000 1.040 107 G CA 0.526 45.683 45.100 0.095 0.000 0.942 107 G HN 1.163 nan 8.290 nan 0.000 0.506 108 G N -1.136 107.744 108.800 0.133 0.000 2.175 108 G HA2 -0.320 3.204 3.960 -0.727 0.000 0.265 108 G HA3 -0.320 3.204 3.960 -0.727 0.000 0.265 108 G C 0.367 175.357 174.900 0.151 0.000 0.979 108 G CA 1.537 46.713 45.100 0.126 0.000 0.663 108 G HN 1.414 nan 8.290 nan 0.000 0.533 109 K N 0.528 121.031 120.400 0.171 0.000 2.206 109 K HA 0.571 4.455 4.320 -0.727 0.000 0.264 109 K C 0.315 177.003 176.600 0.148 0.000 0.967 109 K CA -0.815 55.565 56.287 0.155 0.000 0.844 109 K CB 1.444 34.011 32.500 0.112 0.000 1.099 109 K HN -0.019 nan 8.250 nan 0.000 0.441 110 V N 6.975 126.992 119.914 0.172 0.000 2.421 110 V HA 0.083 3.766 4.120 -0.727 0.000 0.271 110 V C -2.076 173.968 176.094 -0.084 0.000 1.031 110 V CA -1.425 60.927 62.300 0.086 0.000 1.032 110 V CB 0.311 32.185 31.823 0.086 0.000 1.009 110 V HN 0.817 nan 8.190 nan 0.000 0.477 111 P HA -0.044 nan 4.420 nan 0.000 0.263 111 P C 0.073 177.125 177.300 -0.413 0.000 1.168 111 P CA 0.330 63.186 63.100 -0.407 0.000 0.759 111 P CB 0.372 31.747 31.700 -0.542 0.000 0.782 112 D N 0.223 120.315 120.400 -0.513 0.000 2.349 112 D HA 0.023 4.227 4.640 -0.727 0.000 0.214 112 D C -0.156 175.960 176.300 -0.306 0.000 1.063 112 D CA 0.140 53.761 54.000 -0.631 0.000 0.847 112 D CB -0.440 39.730 40.800 -1.050 0.000 0.933 112 D HN 0.241 nan 8.370 nan 0.000 0.513 113 D N -0.032 120.238 120.400 -0.217 0.000 2.232 113 D HA 0.234 4.438 4.640 -0.727 0.000 0.242 113 D C -1.694 174.578 176.300 -0.047 0.000 1.093 113 D CA -2.302 51.630 54.000 -0.113 0.000 0.845 113 D CB 2.049 42.795 40.800 -0.090 0.000 1.124 113 D HN -0.282 nan 8.370 nan 0.000 0.467 114 P HA -0.143 nan 4.420 nan 0.000 0.216 114 P C 0.502 177.817 177.300 0.024 0.000 1.153 114 P CA 0.977 64.094 63.100 0.028 0.000 0.858 114 P CB 0.235 31.944 31.700 0.016 0.000 0.789 115 D N -0.731 119.672 120.400 0.005 0.000 2.144 115 D HA -0.129 4.075 4.640 -0.727 0.000 0.200 115 D C 1.868 178.172 176.300 0.006 0.000 0.978 115 D CA 1.059 55.061 54.000 0.003 0.000 0.833 115 D CB -0.204 40.598 40.800 0.004 0.000 0.961 115 D HN 0.344 nan 8.370 nan 0.000 0.470 116 E N 0.032 120.231 120.200 -0.001 0.000 2.015 116 E HA -0.140 3.774 4.350 -0.727 0.000 0.191 116 E C 1.952 178.544 176.600 -0.013 0.000 0.991 116 E CA 0.475 56.867 56.400 -0.013 0.000 0.802 116 E CB -0.182 29.448 29.700 -0.117 0.000 0.759 116 E HN 0.131 nan 8.360 nan 0.000 0.447 117 F N 1.424 121.249 119.950 -0.207 0.000 2.171 117 F HA -0.160 3.930 4.527 -0.728 0.000 0.300 117 F C 2.481 178.180 175.800 -0.168 0.000 1.090 117 F CA 1.316 59.170 58.000 -0.243 0.000 1.293 117 F CB -0.352 38.483 39.000 -0.275 0.000 1.013 117 F HN -0.121 nan 8.300 nan 0.000 0.486 118 S N -0.191 115.429 115.700 -0.134 0.000 2.507 118 S HA -0.087 3.947 4.470 -0.727 0.000 0.235 118 S C 1.994 176.503 174.600 -0.151 0.000 0.988 118 S CA 0.624 58.709 58.200 -0.191 0.000 0.944 118 S CB -0.384 62.767 63.200 -0.080 0.000 0.762 118 S HN 0.463 nan 8.310 nan 0.000 0.526 119 R N 0.076 120.518 120.500 -0.097 0.000 2.240 119 R HA 0.237 4.141 4.340 -0.727 0.000 0.203 119 R C 0.281 176.556 176.300 -0.043 0.000 1.011 119 R CA 0.104 56.179 56.100 -0.042 0.000 1.007 119 R CB -0.079 30.232 30.300 0.019 0.000 0.911 119 R HN 0.371 nan 8.270 nan 0.000 0.468 120 L N 2.701 123.866 121.223 -0.098 0.000 2.439 120 L HA 0.073 3.977 4.340 -0.727 0.000 0.269 120 L C 0.316 177.157 176.870 -0.047 0.000 1.179 120 L CA -0.334 54.482 54.840 -0.039 0.000 0.828 120 L CB 0.262 42.283 42.059 -0.062 0.000 1.106 120 L HN -0.072 nan 8.230 nan 0.000 0.467 121 K N 2.038 122.450 120.400 0.021 0.000 2.401 121 K HA 0.223 4.106 4.320 -0.727 0.000 0.278 121 K C 0.993 177.609 176.600 0.027 0.000 1.018 121 K CA 0.419 56.711 56.287 0.008 0.000 0.981 121 K CB 0.217 32.722 32.500 0.008 0.000 0.933 121 K HN 0.904 nan 8.250 nan 0.000 0.477 122 G N 0.579 109.377 108.800 -0.003 0.000 2.199 122 G HA2 -0.257 3.267 3.960 -0.727 0.000 0.254 122 G HA3 -0.257 3.267 3.960 -0.727 0.000 0.254 122 G C -0.119 174.792 174.900 0.018 0.000 0.982 122 G CA 0.040 45.151 45.100 0.018 0.000 0.632 122 G HN 0.411 nan 8.290 nan 0.000 0.529 123 V N 2.011 121.883 119.914 -0.071 0.000 2.320 123 V HA 0.661 4.345 4.120 -0.727 0.000 0.265 123 V C 1.144 177.151 176.094 -0.145 0.000 1.048 123 V CA 0.209 62.389 62.300 -0.201 0.000 0.865 123 V CB 0.666 32.124 31.823 -0.608 0.000 1.043 123 V HN 0.680 nan 8.190 nan 0.000 0.474 124 G N 5.334 114.101 108.800 -0.055 0.000 2.642 124 G HA2 0.507 4.031 3.960 -0.727 0.000 0.291 124 G HA3 0.507 4.031 3.960 -0.727 0.000 0.291 124 G C -1.247 173.651 174.900 -0.003 0.000 1.345 124 G CA -0.999 44.090 45.100 -0.018 0.000 1.043 124 G HN 0.468 nan 8.290 nan 0.000 0.528 125 P HA -0.232 nan 4.420 nan 0.000 0.217 125 P C 1.179 178.518 177.300 0.065 0.000 1.148 125 P CA 1.251 64.376 63.100 0.042 0.000 0.828 125 P CB 0.053 31.789 31.700 0.059 0.000 0.783 126 Y N 1.512 121.823 120.300 0.017 0.000 2.184 126 Y HA -0.118 3.992 4.550 -0.734 0.000 0.290 126 Y C 2.309 178.232 175.900 0.038 0.000 1.129 126 Y CA 2.203 60.319 58.100 0.026 0.000 1.144 126 Y CB -1.167 37.306 38.460 0.021 0.000 0.995 126 Y HN -0.133 nan 8.280 nan 0.000 0.513 127 T N -0.027 114.398 114.554 -0.216 0.000 2.821 127 T HA -0.152 3.761 4.350 -0.727 0.000 0.267 127 T C 2.116 176.763 174.700 -0.088 0.000 1.046 127 T CA 1.425 63.396 62.100 -0.215 0.000 1.139 127 T CB -0.735 68.135 68.868 0.003 0.000 0.871 127 T HN 0.208 nan 8.240 nan 0.000 0.454 128 V N 1.543 121.432 119.914 -0.042 0.000 2.255 128 V HA -0.162 3.522 4.120 -0.727 0.000 0.247 128 V C 2.854 178.957 176.094 0.016 0.000 1.051 128 V CA 2.195 64.563 62.300 0.113 0.000 1.018 128 V CB -1.345 30.507 31.823 0.048 0.000 0.641 128 V HN 0.597 nan 8.190 nan 0.000 0.445 129 G N -0.822 107.928 108.800 -0.083 0.000 2.433 129 G HA2 -0.222 3.301 3.960 -0.727 0.000 0.216 129 G HA3 -0.222 3.301 3.960 -0.727 0.000 0.216 129 G C 1.787 176.589 174.900 -0.165 0.000 1.186 129 G CA 1.193 46.231 45.100 -0.103 0.000 0.779 129 G HN 0.629 nan 8.290 nan 0.000 0.543 130 A N 0.120 122.732 122.820 -0.347 0.000 1.851 130 A HA -0.002 3.882 4.320 -0.727 0.000 0.216 130 A C 2.643 180.130 177.584 -0.160 0.000 1.195 130 A CA 2.301 54.155 52.037 -0.306 0.000 0.622 130 A CB -0.910 17.759 19.000 -0.552 0.000 0.831 130 A HN 0.318 nan 8.150 nan 0.000 0.444 131 V N 0.213 120.042 119.914 -0.142 0.000 2.295 131 V HA -0.240 3.443 4.120 -0.727 0.000 0.246 131 V C 2.572 178.533 176.094 -0.221 0.000 1.049 131 V CA 1.940 64.146 62.300 -0.157 0.000 1.024 131 V CB -0.831 30.872 31.823 -0.200 0.000 0.648 131 V HN 0.538 nan 8.190 nan 0.000 0.447 132 L N 0.700 121.812 121.223 -0.185 0.000 2.072 132 L HA -0.107 3.797 4.340 -0.727 0.000 0.205 132 L C 2.808 179.663 176.870 -0.027 0.000 1.079 132 L CA 1.716 56.501 54.840 -0.092 0.000 0.752 132 L CB -0.861 41.163 42.059 -0.059 0.000 0.906 132 L HN 0.569 nan 8.230 nan 0.000 0.436 133 S N 0.673 116.350 115.700 -0.039 0.000 2.348 133 S HA -0.167 3.867 4.470 -0.727 0.000 0.221 133 S C 1.991 176.581 174.600 -0.018 0.000 1.033 133 S CA 0.950 59.142 58.200 -0.014 0.000 1.010 133 S CB -0.828 62.363 63.200 -0.015 0.000 0.891 133 S HN 0.321 nan 8.310 nan 0.000 0.442 134 L N 1.482 122.680 121.223 -0.041 0.000 1.994 134 L HA -0.028 3.876 4.340 -0.727 0.000 0.208 134 L C 3.242 180.068 176.870 -0.074 0.000 1.071 134 L CA 1.535 56.357 54.840 -0.030 0.000 0.745 134 L CB -0.962 41.088 42.059 -0.015 0.000 0.892 134 L HN 0.521 nan 8.230 nan 0.000 0.431 135 A N -1.601 121.112 122.820 -0.178 0.000 2.021 135 A HA -0.091 3.792 4.320 -0.727 0.000 0.216 135 A C 1.639 178.951 177.584 -0.454 0.000 1.163 135 A CA 0.971 52.792 52.037 -0.360 0.000 0.676 135 A CB -0.296 18.361 19.000 -0.571 0.000 0.818 135 A HN 0.495 nan 8.150 nan 0.000 0.453 136 Y N -1.976 118.283 120.300 -0.069 0.000 2.527 136 Y HA 0.371 4.487 4.550 -0.723 0.000 0.247 136 Y C 1.629 177.506 175.900 -0.037 0.000 1.138 136 Y CA 0.130 58.193 58.100 -0.062 0.000 1.228 136 Y CB 0.888 39.285 38.460 -0.104 0.000 1.252 136 Y HN 0.403 nan 8.280 nan 0.000 0.531 137 G N 1.052 109.908 108.800 0.093 0.000 2.143 137 G HA2 -0.280 3.244 3.960 -0.727 0.000 0.248 137 G HA3 -0.280 3.244 3.960 -0.727 0.000 0.248 137 G C -0.111 174.826 174.900 0.061 0.000 0.991 137 G CA 0.217 45.357 45.100 0.068 0.000 0.689 137 G HN 0.100 nan 8.290 nan 0.000 0.522 138 V N 1.131 121.081 119.914 0.060 0.000 2.508 138 V HA 0.309 3.992 4.120 -0.727 0.000 0.281 138 V C -1.276 174.835 176.094 0.029 0.000 1.041 138 V CA -0.876 61.449 62.300 0.041 0.000 1.016 138 V CB 1.371 33.209 31.823 0.025 0.000 0.984 138 V HN 0.115 nan 8.190 nan 0.000 0.478 139 P HA 0.175 nan 4.420 nan 0.000 0.235 139 P C -0.305 177.006 177.300 0.018 0.000 1.765 139 P CA 0.225 63.337 63.100 0.020 0.000 1.034 139 P CB -0.011 31.801 31.700 0.187 0.000 1.984 140 E N 2.390 122.589 120.200 -0.001 0.000 2.212 140 E HA 0.364 4.278 4.350 -0.727 0.000 0.268 140 E C -2.427 174.175 176.600 0.003 0.000 0.902 140 E CA -2.446 53.960 56.400 0.010 0.000 0.779 140 E CB 1.603 31.309 29.700 0.011 0.000 1.172 140 E HN 0.168 nan 8.360 nan 0.000 0.409 141 P HA 0.218 nan 4.420 nan 0.000 0.274 141 P C -1.071 176.259 177.300 0.050 0.000 1.231 141 P CA -0.421 62.710 63.100 0.051 0.000 0.790 141 P CB 0.854 32.597 31.700 0.072 0.000 0.951 142 A N 2.805 125.672 122.820 0.079 0.000 2.893 142 A HA 0.407 4.291 4.320 -0.727 0.000 0.333 142 A C -0.539 177.221 177.584 0.293 0.000 1.152 142 A CA -0.572 51.524 52.037 0.098 0.000 0.782 142 A CB 0.094 19.076 19.000 -0.030 0.000 1.108 142 A HN 0.276 nan 8.150 nan 0.000 0.469 143 V N 4.211 124.309 119.914 0.306 0.000 2.334 143 V HA 0.289 3.973 4.120 -0.727 0.000 0.267 143 V C -0.099 176.062 176.094 0.113 0.000 1.040 143 V CA -0.383 62.030 62.300 0.189 0.000 0.866 143 V CB 0.498 32.407 31.823 0.143 0.000 1.019 143 V HN 0.935 nan 8.190 nan 0.000 0.468 144 D N 4.044 124.397 120.400 -0.079 0.000 2.588 144 D HA 0.331 4.534 4.640 -0.727 0.000 0.268 144 D C 1.426 177.613 176.300 -0.187 0.000 1.176 144 D CA -0.011 53.791 54.000 -0.330 0.000 1.080 144 D CB 1.308 41.747 40.800 -0.602 0.000 1.186 144 D HN 0.321 nan 8.370 nan 0.000 0.619 145 G N -0.390 108.302 108.800 -0.181 0.000 2.442 145 G HA2 -0.291 3.232 3.960 -0.727 0.000 0.219 145 G HA3 -0.291 3.232 3.960 -0.727 0.000 0.219 145 G C 1.274 176.101 174.900 -0.123 0.000 1.141 145 G CA 0.537 45.565 45.100 -0.120 0.000 0.763 145 G HN 0.487 nan 8.290 nan 0.000 0.554 146 N N 0.438 119.066 118.700 -0.121 0.000 2.043 146 N HA -0.121 4.183 4.740 -0.727 0.000 0.193 146 N C 2.392 177.826 175.510 -0.127 0.000 1.037 146 N CA 1.534 54.523 53.050 -0.101 0.000 0.851 146 N CB -0.512 37.932 38.487 -0.072 0.000 1.027 146 N HN 0.203 nan 8.380 nan 0.000 0.422 147 V N 1.950 121.782 119.914 -0.136 0.000 2.343 147 V HA -0.178 3.506 4.120 -0.727 0.000 0.247 147 V C 2.445 178.351 176.094 -0.313 0.000 1.051 147 V CA 1.294 63.496 62.300 -0.162 0.000 1.036 147 V CB -0.442 31.323 31.823 -0.097 0.000 0.654 147 V HN 0.269 nan 8.190 nan 0.000 0.451 148 M N -0.597 118.774 119.600 -0.381 0.000 2.149 148 M HA -0.216 3.827 4.480 -0.727 0.000 0.261 148 M C 2.456 178.450 176.300 -0.510 0.000 1.064 148 M CA 1.912 56.780 55.300 -0.720 0.000 1.102 148 M CB -0.466 31.912 32.600 -0.370 0.000 1.369 148 M HN 0.225 nan 8.290 nan 0.000 0.408 149 R N 0.139 120.493 120.500 -0.245 0.000 2.075 149 R HA -0.105 3.799 4.340 -0.727 0.000 0.232 149 R C 1.939 178.164 176.300 -0.125 0.000 1.126 149 R CA 1.312 57.332 56.100 -0.133 0.000 0.963 149 R CB -0.176 30.073 30.300 -0.084 0.000 0.858 149 R HN 0.176 nan 8.270 nan 0.000 0.435 150 V N 1.500 121.328 119.914 -0.144 0.000 2.261 150 V HA -0.272 3.411 4.120 -0.727 0.000 0.246 150 V C 2.397 178.449 176.094 -0.070 0.000 1.047 150 V CA 1.868 64.107 62.300 -0.103 0.000 1.015 150 V CB -0.441 31.321 31.823 -0.102 0.000 0.642 150 V HN 0.351 nan 8.190 nan 0.000 0.446 151 L N 0.807 121.961 121.223 -0.114 0.000 2.083 151 L HA -0.166 3.738 4.340 -0.727 0.000 0.209 151 L C 2.775 179.754 176.870 0.182 0.000 1.083 151 L CA 1.838 56.715 54.840 0.062 0.000 0.752 151 L CB -0.851 41.194 42.059 -0.022 0.000 0.899 151 L HN 0.583 nan 8.230 nan 0.000 0.433 152 S N 0.098 115.819 115.700 0.036 0.000 2.383 152 S HA -0.226 3.808 4.470 -0.727 0.000 0.229 152 S C 2.086 176.782 174.600 0.158 0.000 1.030 152 S CA 1.089 59.433 58.200 0.239 0.000 1.002 152 S CB -0.260 63.054 63.200 0.191 0.000 0.829 152 S HN 0.389 nan 8.310 nan 0.000 0.467 153 R N 0.465 121.006 120.500 0.068 0.000 2.075 153 R HA 0.303 4.206 4.340 -0.727 0.000 0.226 153 R C 2.495 178.802 176.300 0.011 0.000 1.114 153 R CA 1.173 57.299 56.100 0.043 0.000 0.972 153 R CB -0.520 29.790 30.300 0.016 0.000 0.869 153 R HN 0.370 nan 8.270 nan 0.000 0.437 154 L N -0.466 120.724 121.223 -0.055 0.000 2.046 154 L HA -0.143 3.761 4.340 -0.727 0.000 0.208 154 L C 1.236 177.862 176.870 -0.406 0.000 1.077 154 L CA 1.356 56.038 54.840 -0.264 0.000 0.747 154 L CB -0.120 41.665 42.059 -0.456 0.000 0.896 154 L HN 0.154 nan 8.230 nan 0.000 0.432 155 F N -1.185 118.808 119.950 0.072 0.000 2.641 155 F HA 0.215 4.305 4.527 -0.729 0.000 0.302 155 F C 0.763 176.607 175.800 0.074 0.000 1.098 155 F CA -0.567 57.474 58.000 0.069 0.000 1.318 155 F CB 0.288 39.333 39.000 0.074 0.000 1.035 155 F HN -0.169 nan 8.300 nan 0.000 0.551 156 L N 1.526 122.851 121.223 0.171 0.000 3.795 156 L HA -0.206 3.698 4.340 -0.727 0.000 0.489 156 L C -0.739 176.220 176.870 0.148 0.000 1.259 156 L CA 0.261 55.179 54.840 0.131 0.000 0.765 156 L CB -1.822 40.292 42.059 0.092 0.000 1.519 156 L HN -0.118 nan 8.230 nan 0.000 0.842 157 V N 1.597 121.628 119.914 0.196 0.000 2.406 157 V HA 0.305 3.989 4.120 -0.727 0.000 0.272 157 V C 1.579 177.749 176.094 0.128 0.000 1.043 157 V CA 0.458 62.854 62.300 0.160 0.000 0.915 157 V CB 1.361 33.319 31.823 0.225 0.000 0.988 157 V HN 0.678 nan 8.190 nan 0.000 0.466 158 T N -0.600 113.997 114.554 0.071 0.000 3.069 158 T HA 0.141 4.055 4.350 -0.727 0.000 0.252 158 T C 0.311 175.033 174.700 0.037 0.000 1.053 158 T CA -0.473 61.661 62.100 0.057 0.000 0.964 158 T CB -0.193 68.700 68.868 0.040 0.000 1.005 158 T HN 0.550 nan 8.240 nan 0.000 0.532 159 D N 3.243 123.649 120.400 0.011 0.000 2.443 159 D HA 0.082 4.285 4.640 -0.727 0.000 0.239 159 D C -0.013 176.296 176.300 0.014 0.000 1.136 159 D CA 0.091 54.080 54.000 -0.018 0.000 0.879 159 D CB 0.590 41.337 40.800 -0.088 0.000 1.195 159 D HN 0.266 nan 8.370 nan 0.000 0.443 160 D N 1.510 121.917 120.400 0.013 0.000 2.472 160 D HA -0.060 4.143 4.640 -0.727 0.000 0.248 160 D C 1.352 177.680 176.300 0.046 0.000 1.174 160 D CA -0.179 53.840 54.000 0.032 0.000 0.883 160 D CB 0.365 41.176 40.800 0.020 0.000 1.149 160 D HN 0.418 nan 8.370 nan 0.000 0.488 161 I N 1.291 121.917 120.570 0.093 0.000 3.444 161 I HA 0.075 3.808 4.170 -0.727 0.000 0.287 161 I C 1.322 177.495 176.117 0.092 0.000 1.302 161 I CA 0.231 61.617 61.300 0.144 0.000 1.368 161 I CB 0.066 38.197 38.000 0.219 0.000 1.048 161 I HN 0.250 nan 8.210 nan 0.000 0.487 162 A N 0.862 123.716 122.820 0.057 0.000 2.238 162 A HA 0.202 4.086 4.320 -0.727 0.000 0.210 162 A C 1.016 178.616 177.584 0.027 0.000 1.179 162 A CA -0.081 51.980 52.037 0.040 0.000 0.827 162 A CB -0.133 18.886 19.000 0.033 0.000 0.856 162 A HN 0.379 nan 8.150 nan 0.000 0.488 163 K N -0.287 120.125 120.400 0.021 0.000 2.339 163 K HA 0.170 4.053 4.320 -0.727 0.000 0.286 163 K C 0.827 177.429 176.600 0.004 0.000 1.050 163 K CA -0.427 55.862 56.287 0.005 0.000 0.956 163 K CB 0.809 33.303 32.500 -0.010 0.000 0.990 163 K HN 0.308 nan 8.250 nan 0.000 0.475 164 C N 2.475 121.776 119.300 0.002 0.000 2.391 164 C HA -0.200 3.824 4.460 -0.727 0.000 0.276 164 C C 2.571 177.559 174.990 -0.003 0.000 1.217 164 C CA 2.112 61.132 59.018 0.003 0.000 1.766 164 C CB -0.834 26.904 27.740 -0.003 0.000 2.046 164 C HN 0.985 nan 8.230 nan 0.000 0.475 165 S N -1.459 114.229 115.700 -0.020 0.000 2.489 165 S HA -0.091 3.942 4.470 -0.727 0.000 0.228 165 S C 1.462 176.018 174.600 -0.072 0.000 0.995 165 S CA 1.561 59.738 58.200 -0.038 0.000 0.934 165 S CB -0.740 62.434 63.200 -0.043 0.000 0.771 165 S HN 0.677 nan 8.310 nan 0.000 0.522 166 T N 2.211 116.716 114.554 -0.081 0.000 2.833 166 T HA -0.034 3.880 4.350 -0.727 0.000 0.269 166 T C 1.799 176.383 174.700 -0.192 0.000 1.054 166 T CA 1.227 63.217 62.100 -0.184 0.000 1.135 166 T CB -0.287 68.508 68.868 -0.121 0.000 0.869 166 T HN 0.466 nan 8.240 nan 0.000 0.466 167 R N 1.120 121.629 120.500 0.014 0.000 2.096 167 R HA -0.059 3.845 4.340 -0.727 0.000 0.235 167 R C 2.213 178.563 176.300 0.083 0.000 1.127 167 R CA 1.266 57.454 56.100 0.147 0.000 0.968 167 R CB -0.032 30.345 30.300 0.129 0.000 0.861 167 R HN 0.341 nan 8.270 nan 0.000 0.440 168 K N -0.135 120.268 120.400 0.004 0.000 2.057 168 K HA -0.173 3.710 4.320 -0.727 0.000 0.207 168 K C 2.257 178.831 176.600 -0.042 0.000 1.049 168 K CA 1.324 57.607 56.287 -0.007 0.000 0.931 168 K CB -0.195 32.290 32.500 -0.025 0.000 0.714 168 K HN 0.134 nan 8.250 nan 0.000 0.440 169 R N 0.496 120.912 120.500 -0.140 0.000 2.083 169 R HA -0.124 3.780 4.340 -0.727 0.000 0.237 169 R C 2.156 178.373 176.300 -0.138 0.000 1.137 169 R CA 1.621 57.596 56.100 -0.210 0.000 0.951 169 R CB -0.283 29.788 30.300 -0.382 0.000 0.851 169 R HN 0.174 nan 8.270 nan 0.000 0.434 170 F N 0.783 120.724 119.950 -0.016 0.000 2.171 170 F HA -0.170 3.924 4.527 -0.722 0.000 0.300 170 F C 2.361 178.159 175.800 -0.003 0.000 1.090 170 F CA 1.056 59.052 58.000 -0.007 0.000 1.293 170 F CB -0.032 38.981 39.000 0.022 0.000 1.013 170 F HN 0.181 nan 8.300 nan 0.000 0.486 171 E N -0.253 120.056 120.200 0.182 0.000 2.106 171 E HA -0.226 3.688 4.350 -0.727 0.000 0.192 171 E C 2.192 178.830 176.600 0.064 0.000 0.984 171 E CA 0.688 57.157 56.400 0.114 0.000 0.806 171 E CB -0.203 29.549 29.700 0.087 0.000 0.750 171 E HN 0.336 nan 8.360 nan 0.000 0.458 172 Q N 0.700 120.517 119.800 0.028 0.000 2.079 172 Q HA -0.105 3.799 4.340 -0.727 0.000 0.200 172 Q C 2.193 178.177 176.000 -0.027 0.000 0.974 172 Q CA 0.947 56.747 55.803 -0.005 0.000 0.840 172 Q CB -0.068 28.648 28.738 -0.035 0.000 0.898 172 Q HN 0.382 nan 8.270 nan 0.000 0.430 173 I N -0.111 120.432 120.570 -0.044 0.000 2.264 173 I HA -0.266 3.468 4.170 -0.727 0.000 0.248 173 I C 2.248 178.333 176.117 -0.053 0.000 1.111 173 I CA 0.811 62.034 61.300 -0.128 0.000 1.382 173 I CB -0.257 37.635 38.000 -0.179 0.000 1.060 173 I HN -0.012 nan 8.210 nan 0.000 0.418 174 V N 0.725 120.662 119.914 0.038 0.000 2.427 174 V HA -0.225 3.459 4.120 -0.727 0.000 0.248 174 V C 2.482 178.573 176.094 -0.006 0.000 1.051 174 V CA 1.643 63.987 62.300 0.074 0.000 1.048 174 V CB -0.700 31.199 31.823 0.127 0.000 0.666 174 V HN 0.368 nan 8.190 nan 0.000 0.456 175 R N -0.061 120.449 120.500 0.016 0.000 2.152 175 R HA -0.155 3.749 4.340 -0.727 0.000 0.232 175 R C 2.151 178.522 176.300 0.118 0.000 1.117 175 R CA 1.491 57.629 56.100 0.063 0.000 0.981 175 R CB -0.163 30.192 30.300 0.092 0.000 0.870 175 R HN 0.658 nan 8.270 nan 0.000 0.451 176 E N 0.327 120.547 120.200 0.034 0.000 2.230 176 E HA -0.061 3.852 4.350 -0.727 0.000 0.192 176 E C 1.714 178.321 176.600 0.013 0.000 0.987 176 E CA 0.869 57.287 56.400 0.030 0.000 0.841 176 E CB 0.202 29.881 29.700 -0.035 0.000 0.783 176 E HN 0.488 nan 8.360 nan 0.000 0.481 177 I N -1.286 119.253 120.570 -0.052 0.000 4.082 177 I HA 0.251 3.984 4.170 -0.727 0.000 0.337 177 I C 0.667 176.595 176.117 -0.316 0.000 1.352 177 I CA -0.517 60.731 61.300 -0.086 0.000 1.097 177 I CB 0.109 38.078 38.000 -0.051 0.000 1.048 177 I HN -0.082 nan 8.210 nan 0.000 0.393 178 M N 1.592 120.845 119.600 -0.577 0.000 2.242 178 M HA 0.616 4.660 4.480 -0.727 0.000 0.344 178 M C 0.197 175.884 176.300 -1.022 0.000 1.140 178 M CA -0.068 54.388 55.300 -1.408 0.000 1.160 178 M CB 1.068 33.010 32.600 -1.096 0.000 1.491 178 M HN 0.087 nan 8.290 nan 0.000 0.459 179 A N 3.213 125.394 122.820 -1.065 0.000 2.666 179 A HA 0.222 4.106 4.320 -0.727 0.000 0.301 179 A C -0.087 177.332 177.584 -0.276 0.000 1.470 179 A CA -0.458 51.357 52.037 -0.370 0.000 1.159 179 A CB -1.151 17.785 19.000 -0.106 0.000 1.116 179 A HN 0.943 nan 8.150 nan 0.000 0.548 180 Y N 1.148 121.365 120.300 -0.138 0.000 2.651 180 Y HA -0.170 3.947 4.550 -0.722 0.000 0.293 180 Y C 1.579 177.460 175.900 -0.031 0.000 1.151 180 Y CA 1.803 59.858 58.100 -0.076 0.000 1.362 180 Y CB -0.092 38.328 38.460 -0.066 0.000 0.973 180 Y HN 0.756 nan 8.280 nan 0.000 0.561 181 E N -0.847 119.404 120.200 0.085 0.000 2.340 181 E HA -0.004 3.909 4.350 -0.727 0.000 0.194 181 E C 0.326 176.960 176.600 0.056 0.000 0.996 181 E CA 0.427 56.871 56.400 0.072 0.000 0.869 181 E CB 0.216 29.955 29.700 0.064 0.000 0.835 181 E HN 0.319 nan 8.360 nan 0.000 0.493 182 N N 0.478 119.204 118.700 0.044 0.000 2.716 182 N HA 0.103 4.407 4.740 -0.727 0.000 0.245 182 N C -2.206 173.342 175.510 0.064 0.000 1.495 182 N CA -1.097 51.989 53.050 0.061 0.000 0.759 182 N CB 0.946 39.483 38.487 0.084 0.000 1.261 182 N HN -0.148 nan 8.380 nan 0.000 0.515 183 P HA -0.062 nan 4.420 nan 0.000 0.216 183 P C 1.494 178.840 177.300 0.077 0.000 1.153 183 P CA 1.169 64.277 63.100 0.013 0.000 0.848 183 P CB 0.232 31.906 31.700 -0.044 0.000 0.787 184 G N 0.802 109.633 108.800 0.051 0.000 2.459 184 G HA2 -0.268 3.255 3.960 -0.727 0.000 0.217 184 G HA3 -0.268 3.255 3.960 -0.727 0.000 0.217 184 G C 1.889 176.811 174.900 0.036 0.000 1.183 184 G CA 1.388 46.512 45.100 0.040 0.000 0.776 184 G HN 0.381 nan 8.290 nan 0.000 0.552 185 A N 0.106 122.965 122.820 0.065 0.000 1.930 185 A HA 0.112 3.996 4.320 -0.727 0.000 0.217 185 A C 2.182 179.703 177.584 -0.105 0.000 1.175 185 A CA 1.552 53.613 52.037 0.041 0.000 0.627 185 A CB -0.528 18.554 19.000 0.137 0.000 0.815 185 A HN 0.396 nan 8.150 nan 0.000 0.443 186 F N 1.540 121.425 119.950 -0.110 0.000 2.069 186 F HA -0.223 3.875 4.527 -0.715 0.000 0.298 186 F C 2.076 177.787 175.800 -0.149 0.000 1.113 186 F CA 2.145 60.073 58.000 -0.120 0.000 1.214 186 F CB -0.274 38.678 39.000 -0.081 0.000 0.978 186 F HN 0.206 nan 8.300 nan 0.000 0.474 187 N N 0.580 119.255 118.700 -0.041 0.000 2.058 187 N HA -0.209 4.095 4.740 -0.727 0.000 0.191 187 N C 1.868 177.243 175.510 -0.225 0.000 1.037 187 N CA 1.616 54.607 53.050 -0.099 0.000 0.848 187 N CB -0.710 37.789 38.487 0.021 0.000 1.021 187 N HN 0.355 nan 8.380 nan 0.000 0.422 188 E N 0.788 120.843 120.200 -0.243 0.000 2.085 188 E HA -0.057 3.856 4.350 -0.727 0.000 0.194 188 E C 1.769 177.990 176.600 -0.632 0.000 0.994 188 E CA 1.368 57.590 56.400 -0.297 0.000 0.801 188 E CB -0.362 29.223 29.700 -0.191 0.000 0.743 188 E HN 0.353 nan 8.360 nan 0.000 0.453 189 A N 0.011 122.200 122.820 -1.052 0.000 1.933 189 A HA -0.152 3.731 4.320 -0.727 0.000 0.218 189 A C 2.138 179.482 177.584 -0.399 0.000 1.175 189 A CA 1.366 52.816 52.037 -0.978 0.000 0.628 189 A CB -0.666 17.879 19.000 -0.758 0.000 0.814 189 A HN 0.346 nan 8.150 nan 0.000 0.444 190 L N -0.300 120.642 121.223 -0.469 0.000 2.027 190 L HA -0.083 3.820 4.340 -0.727 0.000 0.206 190 L C 2.313 179.079 176.870 -0.172 0.000 1.074 190 L CA 1.596 56.238 54.840 -0.331 0.000 0.745 190 L CB -0.446 41.392 42.059 -0.369 0.000 0.898 190 L HN 0.433 nan 8.230 nan 0.000 0.433 191 I N -1.023 119.470 120.570 -0.129 0.000 2.179 191 I HA -0.244 3.490 4.170 -0.727 0.000 0.242 191 I C 2.422 178.554 176.117 0.025 0.000 1.088 191 I CA 0.956 62.234 61.300 -0.036 0.000 1.357 191 I CB -0.350 37.661 38.000 0.018 0.000 1.051 191 I HN 0.249 nan 8.210 nan 0.000 0.409 192 E N 0.449 120.702 120.200 0.088 0.000 2.085 192 E HA -0.252 3.662 4.350 -0.727 0.000 0.194 192 E C 2.150 178.933 176.600 0.305 0.000 0.994 192 E CA 1.236 57.800 56.400 0.274 0.000 0.801 192 E CB -0.469 29.533 29.700 0.505 0.000 0.743 192 E HN 0.315 nan 8.360 nan 0.000 0.453 193 L N 0.618 121.927 121.223 0.143 0.000 2.013 193 L HA -0.116 3.787 4.340 -0.727 0.000 0.212 193 L C 2.203 178.994 176.870 -0.131 0.000 1.073 193 L CA 2.396 57.095 54.840 -0.235 0.000 0.753 193 L CB -0.901 40.903 42.059 -0.426 0.000 0.890 193 L HN 0.148 nan 8.230 nan 0.000 0.432 194 G N -1.559 107.194 108.800 -0.078 0.000 2.422 194 G HA2 -0.178 3.346 3.960 -0.727 0.000 0.218 194 G HA3 -0.178 3.346 3.960 -0.727 0.000 0.218 194 G C 1.547 176.437 174.900 -0.017 0.000 1.140 194 G CA 0.668 45.730 45.100 -0.064 0.000 0.775 194 G HN 0.629 nan 8.290 nan 0.000 0.545 195 A N 0.061 122.901 122.820 0.034 0.000 1.968 195 A HA 0.298 4.182 4.320 -0.727 0.000 0.217 195 A C 2.284 179.910 177.584 0.071 0.000 1.169 195 A CA 1.013 53.083 52.037 0.055 0.000 0.638 195 A CB -0.138 18.914 19.000 0.087 0.000 0.812 195 A HN 0.352 nan 8.150 nan 0.000 0.446 196 L N -1.957 119.337 121.223 0.118 0.000 2.500 196 L HA 0.111 4.014 4.340 -0.727 0.000 0.219 196 L C 1.935 178.855 176.870 0.083 0.000 1.057 196 L CA 0.251 55.174 54.840 0.138 0.000 0.854 196 L CB 0.048 42.270 42.059 0.272 0.000 1.078 196 L HN 0.169 nan 8.230 nan 0.000 0.480 197 V N -1.534 118.383 119.914 0.004 0.000 2.721 197 V HA 0.004 3.687 4.120 -0.727 0.000 0.236 197 V C 1.115 177.150 176.094 -0.099 0.000 1.116 197 V CA 0.238 62.488 62.300 -0.084 0.000 1.148 197 V CB 0.892 32.558 31.823 -0.262 0.000 0.886 197 V HN 0.400 nan 8.190 nan 0.000 0.490 198 C N 3.931 123.152 119.300 -0.131 0.000 3.025 198 C HA 0.406 4.429 4.460 -0.727 0.000 0.547 198 C C 1.352 176.305 174.990 -0.062 0.000 1.058 198 C CA -0.503 58.453 59.018 -0.103 0.000 1.164 198 C CB -2.405 25.257 27.740 -0.130 0.000 1.405 198 C HN 0.680 nan 8.230 nan 0.000 0.610 199 T N 1.775 116.306 114.554 -0.039 0.000 2.828 199 T HA 0.281 4.194 4.350 -0.727 0.000 0.290 199 T C -1.411 173.279 174.700 -0.017 0.000 1.019 199 T CA -1.137 60.950 62.100 -0.022 0.000 1.031 199 T CB 0.833 69.696 68.868 -0.009 0.000 1.001 199 T HN 0.215 nan 8.240 nan 0.000 0.531 200 P HA -0.072 nan 4.420 nan 0.000 0.215 200 P C 0.152 177.451 177.300 -0.002 0.000 1.163 200 P CA 1.254 64.349 63.100 -0.009 0.000 0.894 200 P CB 0.119 31.814 31.700 -0.008 0.000 0.791 201 R N -1.183 119.317 120.500 -0.000 0.000 2.604 201 R HA 0.413 4.317 4.340 -0.727 0.000 0.287 201 R C -0.271 176.032 176.300 0.005 0.000 0.970 201 R CA -0.893 55.209 56.100 0.004 0.000 0.946 201 R CB 0.121 30.424 30.300 0.005 0.000 1.127 201 R HN 0.005 nan 8.270 nan 0.000 0.473 202 R N -0.088 120.419 120.500 0.010 0.000 2.879 202 R HA -0.155 3.749 4.340 -0.727 0.000 0.241 202 R C -2.170 174.134 176.300 0.007 0.000 0.845 202 R CA 0.282 56.390 56.100 0.013 0.000 0.599 202 R CB -1.916 28.392 30.300 0.013 0.000 1.213 202 R HN 0.449 nan 8.270 nan 0.000 0.510 203 P HA 0.026 nan 4.420 nan 0.000 0.270 203 P C -0.563 176.725 177.300 -0.019 0.000 1.223 203 P CA -0.305 62.787 63.100 -0.015 0.000 0.785 203 P CB 0.935 32.624 31.700 -0.019 0.000 0.923 204 S N 0.927 116.600 115.700 -0.045 0.000 3.548 204 S HA 0.093 4.126 4.470 -0.727 0.000 0.195 204 S C 1.398 175.931 174.600 -0.112 0.000 1.432 204 S CA -0.568 57.600 58.200 -0.054 0.000 1.087 204 S CB -1.411 61.765 63.200 -0.040 0.000 1.337 204 S HN 0.443 nan 8.310 nan 0.000 0.505 205 C N 0.816 120.043 119.300 -0.122 0.000 2.403 205 C HA -0.126 3.898 4.460 -0.727 0.000 0.277 205 C C 2.403 177.159 174.990 -0.391 0.000 1.248 205 C CA 0.538 59.386 59.018 -0.282 0.000 1.762 205 C CB -1.373 26.224 27.740 -0.238 0.000 2.014 205 C HN 0.715 nan 8.230 nan 0.000 0.486 206 L N -0.063 121.028 121.223 -0.221 0.000 2.265 206 L HA -0.081 3.822 4.340 -0.727 0.000 0.215 206 L C 1.923 178.709 176.870 -0.141 0.000 1.117 206 L CA 1.218 55.956 54.840 -0.170 0.000 0.782 206 L CB -0.433 41.596 42.059 -0.049 0.000 0.914 206 L HN 0.410 nan 8.230 nan 0.000 0.441 207 L N -1.401 119.746 121.223 -0.127 0.000 2.808 207 L HA 0.157 4.061 4.340 -0.727 0.000 0.246 207 L C 0.788 177.577 176.870 -0.136 0.000 1.153 207 L CA -0.525 54.264 54.840 -0.086 0.000 0.956 207 L CB 0.606 42.647 42.059 -0.030 0.000 1.270 207 L HN 0.196 nan 8.230 nan 0.000 0.528 208 C N 2.845 122.012 119.300 -0.222 0.000 2.632 208 C HA 0.195 4.219 4.460 -0.727 0.000 0.415 208 C C -0.284 174.539 174.990 -0.278 0.000 1.332 208 C CA -1.084 57.750 59.018 -0.307 0.000 1.874 208 C CB 0.474 28.024 27.740 -0.316 0.000 2.596 208 C HN 0.224 nan 8.230 nan 0.000 0.590 209 P HA -0.014 nan 4.420 nan 0.000 0.245 209 P C 0.458 177.648 177.300 -0.183 0.000 1.212 209 P CA 1.236 64.199 63.100 -0.228 0.000 0.774 209 P CB -0.141 31.409 31.700 -0.250 0.000 0.999 210 V N -4.293 115.493 119.914 -0.212 0.000 3.111 210 V HA 0.234 3.918 4.120 -0.727 0.000 0.343 210 V C 2.089 178.242 176.094 0.097 0.000 1.417 210 V CA -0.269 61.997 62.300 -0.057 0.000 1.142 210 V CB -0.252 31.373 31.823 -0.331 0.000 1.114 210 V HN -0.091 nan 8.190 nan 0.000 0.520 211 Q N 1.797 121.565 119.800 -0.052 0.000 2.112 211 Q HA -0.216 3.687 4.340 -0.727 0.000 0.206 211 Q C 2.147 178.149 176.000 0.004 0.000 0.987 211 Q CA 2.791 58.507 55.803 -0.146 0.000 0.858 211 Q CB -0.126 28.399 28.738 -0.355 0.000 0.905 211 Q HN 0.805 nan 8.270 nan 0.000 0.420 212 A N 0.008 122.847 122.820 0.031 0.000 1.948 212 A HA -0.197 3.686 4.320 -0.727 0.000 0.220 212 A C 1.388 178.930 177.584 -0.069 0.000 1.177 212 A CA 1.527 53.528 52.037 -0.059 0.000 0.636 212 A CB -0.814 18.051 19.000 -0.225 0.000 0.815 212 A HN 0.599 nan 8.150 nan 0.000 0.449 213 Y N -1.765 118.561 120.300 0.044 0.000 2.490 213 Y HA 0.184 4.300 4.550 -0.724 0.000 0.281 213 Y C 1.300 177.178 175.900 -0.037 0.000 1.174 213 Y CA -0.820 57.306 58.100 0.043 0.000 1.295 213 Y CB -0.921 37.641 38.460 0.169 0.000 1.062 213 Y HN 0.267 nan 8.280 nan 0.000 0.522 214 C N 2.041 121.426 119.300 0.142 0.000 2.349 214 C HA 0.132 4.156 4.460 -0.727 0.000 0.348 214 C C 1.648 176.684 174.990 0.077 0.000 1.223 214 C CA -0.320 58.737 59.018 0.065 0.000 1.746 214 C CB -0.475 27.314 27.740 0.081 0.000 2.360 214 C HN 0.617 nan 8.230 nan 0.000 0.533 215 Q N 3.587 123.390 119.800 0.005 0.000 2.167 215 Q HA -0.097 3.807 4.340 -0.727 0.000 0.202 215 Q C 2.285 178.309 176.000 0.042 0.000 0.970 215 Q CA 1.719 57.537 55.803 0.025 0.000 0.855 215 Q CB 0.009 28.757 28.738 0.017 0.000 0.911 215 Q HN 0.967 nan 8.270 nan 0.000 0.438 216 A N 0.396 123.248 122.820 0.053 0.000 1.930 216 A HA -0.183 3.701 4.320 -0.727 0.000 0.217 216 A C 1.814 179.445 177.584 0.079 0.000 1.175 216 A CA 0.992 53.065 52.037 0.059 0.000 0.627 216 A CB -0.627 18.411 19.000 0.064 0.000 0.815 216 A HN 0.442 nan 8.150 nan 0.000 0.443 217 F N 1.014 120.954 119.950 -0.017 0.000 2.113 217 F HA 0.015 4.109 4.527 -0.722 0.000 0.297 217 F C 2.499 178.292 175.800 -0.012 0.000 1.103 217 F CA 1.050 59.041 58.000 -0.015 0.000 1.248 217 F CB -0.569 38.421 39.000 -0.018 0.000 0.999 217 F HN 0.230 nan 8.300 nan 0.000 0.475 218 A N -0.210 122.579 122.820 -0.052 0.000 1.978 218 A HA -0.164 3.720 4.320 -0.727 0.000 0.220 218 A C 1.922 179.408 177.584 -0.162 0.000 1.170 218 A CA 1.842 53.800 52.037 -0.132 0.000 0.636 218 A CB -0.590 18.408 19.000 -0.004 0.000 0.810 218 A HN 0.473 nan 8.150 nan 0.000 0.448 219 E N -1.323 118.812 120.200 -0.108 0.000 2.474 219 E HA 0.198 4.111 4.350 -0.727 0.000 0.195 219 E C 1.085 177.621 176.600 -0.106 0.000 1.039 219 E CA 0.576 56.926 56.400 -0.084 0.000 0.881 219 E CB -0.188 29.493 29.700 -0.032 0.000 0.970 219 E HN 0.750 nan 8.360 nan 0.000 0.486 220 G N 1.878 110.575 108.800 -0.171 0.000 2.273 220 G HA2 -0.287 3.237 3.960 -0.727 0.000 0.280 220 G HA3 -0.287 3.237 3.960 -0.727 0.000 0.280 220 G C 0.787 175.649 174.900 -0.063 0.000 1.047 220 G CA 0.619 45.627 45.100 -0.154 0.000 0.869 220 G HN 0.350 nan 8.290 nan 0.000 0.502 221 V N -4.418 115.481 119.914 -0.026 0.000 3.252 221 V HA 0.736 4.420 4.120 -0.727 0.000 0.320 221 V C 2.089 178.199 176.094 0.026 0.000 1.459 221 V CA 0.825 63.126 62.300 0.002 0.000 1.095 221 V CB -0.092 31.735 31.823 0.007 0.000 0.997 221 V HN 1.292 nan 8.190 nan 0.000 0.469 222 A N 1.560 124.407 122.820 0.045 0.000 1.915 222 A HA -0.262 3.621 4.320 -0.727 0.000 0.220 222 A C 2.017 179.626 177.584 0.042 0.000 1.198 222 A CA 2.618 54.693 52.037 0.062 0.000 0.647 222 A CB -0.553 18.513 19.000 0.110 0.000 0.825 222 A HN 0.701 nan 8.150 nan 0.000 0.456 223 E N -0.624 119.598 120.200 0.036 0.000 2.347 223 E HA -0.108 3.806 4.350 -0.727 0.000 0.196 223 E C 1.121 177.734 176.600 0.022 0.000 1.008 223 E CA 0.743 57.159 56.400 0.026 0.000 0.852 223 E CB -0.024 29.690 29.700 0.024 0.000 0.783 223 E HN 0.571 nan 8.360 nan 0.000 0.505 224 E N 0.122 120.336 120.200 0.023 0.000 2.479 224 E HA 0.125 4.039 4.350 -0.727 0.000 0.193 224 E C 0.405 177.022 176.600 0.028 0.000 1.049 224 E CA 0.188 56.602 56.400 0.022 0.000 0.870 224 E CB 0.441 30.152 29.700 0.019 0.000 0.944 224 E HN 0.228 nan 8.360 nan 0.000 0.492 225 L N 2.146 123.388 121.223 0.032 0.000 2.330 225 L HA 0.385 4.289 4.340 -0.727 0.000 0.271 225 L C -2.222 174.667 176.870 0.032 0.000 1.013 225 L CA -2.169 52.696 54.840 0.041 0.000 0.816 225 L CB 1.970 44.060 42.059 0.052 0.000 1.287 225 L HN -0.172 nan 8.230 nan 0.000 0.435 226 P HA 0.141 nan 4.420 nan 0.000 0.279 226 P C -0.763 176.574 177.300 0.061 0.000 1.252 226 P CA -0.357 62.782 63.100 0.066 0.000 0.811 226 P CB 1.457 33.201 31.700 0.073 0.000 1.035 227 V N 2.535 122.493 119.914 0.073 0.000 2.614 227 V HA 0.222 3.906 4.120 -0.727 0.000 0.291 227 V C 0.699 176.827 176.094 0.056 0.000 1.049 227 V CA 0.493 62.826 62.300 0.055 0.000 1.038 227 V CB 0.088 31.941 31.823 0.050 0.000 0.980 227 V HN 0.612 nan 8.190 nan 0.000 0.481 228 K N 4.876 125.301 120.400 0.042 0.000 2.588 228 K HA 0.464 4.348 4.320 -0.727 0.000 0.250 228 K C -0.319 176.299 176.600 0.031 0.000 0.972 228 K CA -0.798 55.513 56.287 0.040 0.000 0.821 228 K CB 1.535 34.058 32.500 0.039 0.000 1.249 228 K HN 0.717 nan 8.250 nan 0.000 0.442 235 K N 1.812 122.214 120.400 0.003 0.000 2.382 235 K HA 0.396 4.279 4.320 -0.727 0.000 0.275 235 K C -0.392 176.214 176.600 0.010 0.000 1.009 235 K CA -0.138 56.153 56.287 0.006 0.000 0.970 235 K CB 0.792 33.293 32.500 0.001 0.000 0.934 235 K HN 0.789 nan 8.250 nan 0.000 0.479 236 Q N 1.213 121.031 119.800 0.030 0.000 2.260 236 Q HA 0.413 4.316 4.340 -0.727 0.000 0.242 236 Q C -0.673 175.365 176.000 0.064 0.000 0.932 236 Q CA -0.797 55.037 55.803 0.053 0.000 0.891 236 Q CB 1.855 30.621 28.738 0.047 0.000 1.222 236 Q HN 0.479 nan 8.270 nan 0.000 0.453 237 V N 3.784 123.762 119.914 0.108 0.000 2.624 237 V HA 0.255 3.939 4.120 -0.727 0.000 0.294 237 V C -2.411 173.720 176.094 0.061 0.000 1.077 237 V CA -1.380 60.984 62.300 0.107 0.000 0.905 237 V CB 2.164 34.104 31.823 0.194 0.000 1.025 237 V HN 0.662 nan 8.190 nan 0.000 0.440 238 P HA 0.508 nan 4.420 nan 0.000 0.279 238 P C -1.162 176.050 177.300 -0.146 0.000 1.239 238 P CA -0.396 62.665 63.100 -0.064 0.000 0.789 238 P CB 2.453 34.131 31.700 -0.037 0.000 0.933 239 L N 2.325 123.411 121.223 -0.229 0.000 2.482 239 L HA 0.677 4.580 4.340 -0.727 0.000 0.263 239 L C -1.261 175.464 176.870 -0.241 0.000 0.957 239 L CA -0.766 53.892 54.840 -0.304 0.000 0.836 239 L CB 2.017 43.696 42.059 -0.633 0.000 1.324 239 L HN 0.461 nan 8.230 nan 0.000 0.406 240 A N 4.498 127.244 122.820 -0.123 0.000 2.276 240 A HA 0.774 4.658 4.320 -0.727 0.000 0.316 240 A C -1.055 176.522 177.584 -0.012 0.000 1.229 240 A CA -0.485 51.539 52.037 -0.022 0.000 0.851 240 A CB 1.020 20.157 19.000 0.229 0.000 1.165 240 A HN 0.491 nan 8.150 nan 0.000 0.513 241 V N 1.582 121.455 119.914 -0.068 0.000 2.547 241 V HA 0.724 4.407 4.120 -0.727 0.000 0.299 241 V C 0.465 176.602 176.094 0.073 0.000 1.040 241 V CA -0.220 62.071 62.300 -0.016 0.000 0.913 241 V CB 1.704 33.448 31.823 -0.132 0.000 0.992 241 V HN 1.145 nan 8.190 nan 0.000 0.449 242 A N 3.721 126.620 122.820 0.132 0.000 2.304 242 A HA 0.749 4.633 4.320 -0.727 0.000 0.314 242 A C -0.559 177.074 177.584 0.082 0.000 1.187 242 A CA -0.531 51.584 52.037 0.131 0.000 0.810 242 A CB 1.478 20.571 19.000 0.156 0.000 1.183 242 A HN 1.268 nan 8.150 nan 0.000 0.487 243 V N 2.002 121.901 119.914 -0.025 0.000 2.239 243 V HA 0.444 4.127 4.120 -0.727 0.000 0.267 243 V C -0.563 175.512 176.094 -0.031 0.000 1.056 243 V CA -0.743 61.455 62.300 -0.171 0.000 0.830 243 V CB 0.201 31.760 31.823 -0.440 0.000 1.090 243 V HN 0.585 nan 8.190 nan 0.000 0.459 244 L N 4.196 125.451 121.223 0.054 0.000 2.315 244 L HA 0.668 4.571 4.340 -0.727 0.000 0.283 244 L C 0.704 177.622 176.870 0.080 0.000 1.089 244 L CA 0.250 55.136 54.840 0.076 0.000 0.833 244 L CB 0.823 42.936 42.059 0.089 0.000 1.170 244 L HN 0.805 nan 8.230 nan 0.000 0.442 245 A N 3.230 126.109 122.820 0.099 0.000 2.276 245 A HA 0.400 4.284 4.320 -0.727 0.000 0.316 245 A C -0.157 177.481 177.584 0.091 0.000 1.229 245 A CA -0.611 51.502 52.037 0.126 0.000 0.851 245 A CB 0.514 19.645 19.000 0.219 0.000 1.165 245 A HN 0.640 nan 8.150 nan 0.000 0.513 246 D N 1.905 122.351 120.400 0.078 0.000 2.350 246 D HA 0.163 4.367 4.640 -0.727 0.000 0.249 246 D C 0.886 177.225 176.300 0.065 0.000 1.119 246 D CA 0.016 54.035 54.000 0.032 0.000 0.886 246 D CB 1.021 41.855 40.800 0.058 0.000 1.195 246 D HN 0.584 nan 8.370 nan 0.000 0.437 247 D N 2.632 123.057 120.400 0.041 0.000 2.271 247 D HA -0.220 3.984 4.640 -0.727 0.000 0.207 247 D C 0.805 177.149 176.300 0.074 0.000 0.983 247 D CA 1.042 55.077 54.000 0.059 0.000 0.878 247 D CB 0.053 40.878 40.800 0.042 0.000 0.920 247 D HN 0.414 nan 8.370 nan 0.000 0.479 248 E N -0.133 120.120 120.200 0.088 0.000 2.482 248 E HA 0.108 4.022 4.350 -0.727 0.000 0.196 248 E C 1.573 178.231 176.600 0.097 0.000 1.047 248 E CA 0.822 57.279 56.400 0.096 0.000 0.869 248 E CB 0.008 29.781 29.700 0.123 0.000 0.836 248 E HN 0.579 nan 8.360 nan 0.000 0.520 249 G N 1.656 110.521 108.800 0.109 0.000 2.134 249 G HA2 -0.263 3.261 3.960 -0.727 0.000 0.209 249 G HA3 -0.263 3.261 3.960 -0.727 0.000 0.209 249 G C 0.133 175.110 174.900 0.128 0.000 0.993 249 G CA -0.077 45.098 45.100 0.124 0.000 0.669 249 G HN 0.173 nan 8.290 nan 0.000 0.519 250 R N -0.748 119.824 120.500 0.121 0.000 2.732 250 R HA 0.751 4.655 4.340 -0.727 0.000 0.278 250 R C -0.197 176.169 176.300 0.110 0.000 0.976 250 R CA -0.763 55.401 56.100 0.106 0.000 0.963 250 R CB 2.307 32.675 30.300 0.113 0.000 1.150 250 R HN 0.099 nan 8.270 nan 0.000 0.478 251 V N 2.118 122.082 119.914 0.083 0.000 2.960 251 V HA 0.397 4.081 4.120 -0.727 0.000 0.315 251 V C -0.793 175.369 176.094 0.113 0.000 1.087 251 V CA -1.069 61.293 62.300 0.104 0.000 0.982 251 V CB 2.042 33.928 31.823 0.106 0.000 1.039 251 V HN 0.467 nan 8.190 nan 0.000 0.437 252 L N 4.758 126.086 121.223 0.174 0.000 2.275 252 L HA 0.715 4.619 4.340 -0.727 0.000 0.288 252 L C -0.481 176.555 176.870 0.276 0.000 1.046 252 L CA 0.221 55.194 54.840 0.221 0.000 0.805 252 L CB 0.787 42.994 42.059 0.247 0.000 1.193 252 L HN 0.675 nan 8.230 nan 0.000 0.426 253 I N 2.434 123.135 120.570 0.218 0.000 2.865 253 I HA 0.710 4.444 4.170 -0.727 0.000 0.302 253 I C -1.129 175.130 176.117 0.236 0.000 1.140 253 I CA -1.013 60.408 61.300 0.203 0.000 1.021 253 I CB 2.233 40.272 38.000 0.065 0.000 1.233 253 I HN 0.734 nan 8.210 nan 0.000 0.427 254 R N 3.045 123.608 120.500 0.105 0.000 2.807 254 R HA 0.590 4.494 4.340 -0.727 0.000 0.276 254 R C -1.287 174.826 176.300 -0.311 0.000 0.979 254 R CA -1.048 54.953 56.100 -0.165 0.000 0.928 254 R CB 2.317 32.214 30.300 -0.671 0.000 1.191 254 R HN 0.725 nan 8.270 nan 0.000 0.471 255 K N 1.954 121.906 120.400 -0.747 0.000 2.174 255 K HA 0.254 4.138 4.320 -0.727 0.000 0.275 255 K C -0.457 175.784 176.600 -0.598 0.000 1.015 255 K CA -0.588 54.995 56.287 -1.173 0.000 0.933 255 K CB 1.029 32.686 32.500 -1.406 0.000 1.025 255 K HN 0.537 nan 8.250 nan 0.000 0.463 256 R N 1.806 122.011 120.500 -0.493 0.000 2.577 256 R HA 0.035 3.939 4.340 -0.727 0.000 0.269 256 R C -0.473 175.697 176.300 -0.216 0.000 1.084 256 R CA -0.625 55.309 56.100 -0.276 0.000 1.163 256 R CB 0.461 30.647 30.300 -0.190 0.000 1.100 256 R HN 0.710 nan 8.270 nan 0.000 0.547 257 D N 0.056 120.378 120.400 -0.130 0.000 2.506 257 D HA -0.097 4.107 4.640 -0.727 0.000 0.234 257 D C 0.804 177.051 176.300 -0.088 0.000 1.143 257 D CA 0.533 54.478 54.000 -0.092 0.000 0.871 257 D CB 0.816 41.588 40.800 -0.046 0.000 1.190 257 D HN 0.485 nan 8.370 nan 0.000 0.459 258 S N 1.466 117.118 115.700 -0.081 0.000 2.547 258 S HA -0.049 3.985 4.470 -0.727 0.000 0.235 258 S C 0.866 175.439 174.600 -0.045 0.000 0.980 258 S CA 0.377 58.535 58.200 -0.070 0.000 0.941 258 S CB -0.070 63.093 63.200 -0.063 0.000 0.763 258 S HN 0.456 nan 8.310 nan 0.000 0.532 259 T N -0.144 114.389 114.554 -0.034 0.000 2.937 259 T HA 0.599 4.512 4.350 -0.727 0.000 0.297 259 T C -0.062 174.634 174.700 -0.007 0.000 0.991 259 T CA 0.415 62.502 62.100 -0.021 0.000 0.990 259 T CB 0.805 69.660 68.868 -0.021 0.000 0.991 259 T HN 0.996 nan 8.240 nan 0.000 0.440 260 G N 3.469 112.270 108.800 0.002 0.000 2.265 260 G HA2 0.140 3.663 3.960 -0.727 0.000 0.246 260 G HA3 0.140 3.663 3.960 -0.727 0.000 0.246 260 G C -1.175 173.755 174.900 0.051 0.000 1.299 260 G CA -0.537 44.576 45.100 0.021 0.000 1.117 260 G HN 0.986 nan 8.290 nan 0.000 0.485 261 L N 1.520 122.791 121.223 0.080 0.000 2.490 261 L HA 0.505 4.409 4.340 -0.727 0.000 0.274 261 L C 1.557 178.511 176.870 0.141 0.000 1.201 261 L CA 0.808 55.723 54.840 0.125 0.000 0.869 261 L CB -0.084 42.039 42.059 0.106 0.000 1.123 261 L HN 0.987 nan 8.230 nan 0.000 0.484 262 L N 4.314 125.661 121.223 0.206 0.000 3.936 262 L HA -0.290 3.613 4.340 -0.727 0.000 0.453 262 L C 0.843 177.732 176.870 0.032 0.000 1.158 262 L CA 0.383 55.318 54.840 0.159 0.000 0.831 262 L CB -1.836 40.314 42.059 0.152 0.000 1.746 262 L HN 0.868 nan 8.230 nan 0.000 0.912 263 A N 0.473 123.317 122.820 0.040 0.000 2.546 263 A HA 0.288 4.171 4.320 -0.727 0.000 0.243 263 A C 1.394 178.926 177.584 -0.086 0.000 1.063 263 A CA 0.821 52.842 52.037 -0.026 0.000 0.757 263 A CB -0.028 18.967 19.000 -0.009 0.000 0.991 263 A HN 0.748 nan 8.150 nan 0.000 0.503 264 N N -1.069 117.537 118.700 -0.155 0.000 2.909 264 N HA -0.150 4.154 4.740 -0.727 0.000 0.242 264 N C -0.339 174.984 175.510 -0.312 0.000 0.975 264 N CA 1.402 54.315 53.050 -0.229 0.000 0.921 264 N CB -1.710 36.691 38.487 -0.144 0.000 1.112 264 N HN 0.657 nan 8.380 nan 0.000 0.581 265 L N -0.697 120.349 121.223 -0.296 0.000 2.416 265 L HA 0.466 4.370 4.340 -0.727 0.000 0.262 265 L C 0.552 177.174 176.870 -0.412 0.000 1.093 265 L CA -0.649 54.011 54.840 -0.300 0.000 0.801 265 L CB 0.456 42.349 42.059 -0.277 0.000 1.191 265 L HN 0.060 nan 8.230 nan 0.000 0.459 266 W N 0.824 121.909 121.300 -0.357 0.000 2.359 266 W HA 0.509 4.732 4.660 -0.728 0.000 0.344 266 W C -0.026 176.316 176.519 -0.295 0.000 1.170 266 W CA -0.059 57.035 57.345 -0.419 0.000 1.296 266 W CB 0.960 29.978 29.460 -0.738 0.000 1.197 266 W HN 0.431 nan 8.180 nan 0.000 0.618 267 E N -0.132 120.104 120.200 0.059 0.000 2.439 267 E HA 0.440 4.353 4.350 -0.727 0.000 0.279 267 E C -1.842 174.780 176.600 0.037 0.000 1.077 267 E CA -0.983 55.379 56.400 -0.063 0.000 0.849 267 E CB 1.038 30.448 29.700 -0.484 0.000 1.408 267 E HN 0.230 nan 8.360 nan 0.000 0.457 268 F N 0.772 121.040 119.950 0.530 0.000 2.404 268 F HA 0.374 4.465 4.527 -0.727 0.000 0.345 268 F C -1.929 174.035 175.800 0.273 0.000 1.110 268 F CA -2.120 56.082 58.000 0.336 0.000 1.130 268 F CB 1.083 40.231 39.000 0.245 0.000 1.129 268 F HN 0.196 nan 8.300 nan 0.000 0.500 269 P HA -0.057 nan 4.420 nan 0.000 0.261 269 P C -0.731 176.712 177.300 0.237 0.000 1.158 269 P CA 0.539 63.798 63.100 0.264 0.000 0.758 269 P CB 0.459 32.360 31.700 0.335 0.000 0.763 270 S N 1.843 117.643 115.700 0.167 0.000 2.615 270 S HA 0.706 4.740 4.470 -0.727 0.000 0.269 270 S C -1.428 173.199 174.600 0.046 0.000 1.161 270 S CA -0.746 57.513 58.200 0.098 0.000 0.817 270 S CB 1.456 64.698 63.200 0.070 0.000 1.131 270 S HN 0.612 nan 8.310 nan 0.000 0.467 271 C N 0.511 119.811 119.300 -0.000 0.000 3.170 271 C HA 0.571 4.595 4.460 -0.727 0.000 0.319 271 C C -1.072 173.885 174.990 -0.055 0.000 1.260 271 C CA -0.357 58.655 59.018 -0.009 0.000 1.374 271 C CB 1.233 28.985 27.740 0.021 0.000 1.739 271 C HN 1.028 nan 8.230 nan 0.000 0.479 272 E N 2.617 122.788 120.200 -0.048 0.000 1.791 272 E HA 0.049 3.963 4.350 -0.727 0.000 0.263 272 E C 1.463 178.045 176.600 -0.030 0.000 1.213 272 E CA 0.501 56.866 56.400 -0.058 0.000 0.991 272 E CB 0.644 30.331 29.700 -0.022 0.000 1.068 272 E HN 0.850 nan 8.360 nan 0.000 0.417 273 T N -0.029 114.506 114.554 -0.033 0.000 2.751 273 T HA -0.314 3.600 4.350 -0.727 0.000 0.268 273 T C 1.145 175.843 174.700 -0.004 0.000 1.045 273 T CA 1.317 63.413 62.100 -0.006 0.000 1.142 273 T CB -0.208 68.663 68.868 0.006 0.000 0.851 273 T HN 0.541 nan 8.240 nan 0.000 0.474 274 D N 1.542 121.937 120.400 -0.009 0.000 2.701 274 D HA -0.091 4.112 4.640 -0.727 0.000 0.235 274 D C 0.598 176.900 176.300 0.003 0.000 1.155 274 D CA 1.691 55.691 54.000 -0.000 0.000 0.649 274 D CB -1.369 39.434 40.800 0.004 0.000 1.050 274 D HN 1.029 nan 8.370 nan 0.000 0.425 275 G N -1.264 107.538 108.800 0.003 0.000 2.198 275 G HA2 0.538 4.061 3.960 -0.727 0.000 0.057 275 G HA3 0.538 4.061 3.960 -0.727 0.000 0.057 275 G C -0.668 174.238 174.900 0.009 0.000 0.803 275 G CA 0.377 45.480 45.100 0.006 0.000 1.140 275 G HN 1.225 nan 8.290 nan 0.000 0.405 276 A N 0.758 123.586 122.820 0.014 0.000 3.426 276 A HA 0.530 4.414 4.320 -0.727 0.000 0.222 276 A C 0.532 178.132 177.584 0.027 0.000 1.090 276 A CA 1.121 53.173 52.037 0.025 0.000 1.026 276 A CB -0.177 18.835 19.000 0.020 0.000 1.342 276 A HN 0.776 nan 8.150 nan 0.000 0.695 277 D N 0.018 120.432 120.400 0.023 0.000 2.262 277 D HA 0.304 4.507 4.640 -0.727 0.000 0.212 277 D C 1.259 177.553 176.300 -0.010 0.000 0.964 277 D CA 1.312 55.312 54.000 0.000 0.000 0.875 277 D CB -0.259 40.534 40.800 -0.012 0.000 0.996 277 D HN 1.329 nan 8.370 nan 0.000 0.497 278 G N 2.503 111.331 108.800 0.047 0.000 2.536 278 G HA2 -0.364 3.160 3.960 -0.727 0.000 0.280 278 G HA3 -0.364 3.160 3.960 -0.727 0.000 0.280 278 G C 0.073 174.768 174.900 -0.341 0.000 1.152 278 G CA 0.574 45.706 45.100 0.054 0.000 0.970 278 G HN 0.633 nan 8.290 nan 0.000 0.549 279 K N 1.094 120.985 120.400 -0.849 0.000 2.360 279 K HA 0.379 4.262 4.320 -0.727 0.000 0.225 279 K C 0.392 176.802 176.600 -0.315 0.000 1.246 279 K CA 1.174 57.038 56.287 -0.705 0.000 1.198 279 K CB 0.330 32.371 32.500 -0.765 0.000 1.348 279 K HN 0.497 nan 8.250 nan 0.000 0.232 280 E N 1.019 121.098 120.200 -0.200 0.000 3.902 280 E HA -0.045 3.868 4.350 -0.727 0.000 0.247 280 E C 1.040 177.597 176.600 -0.071 0.000 1.284 280 E CA -0.005 56.327 56.400 -0.114 0.000 1.773 280 E CB -0.441 29.207 29.700 -0.086 0.000 1.684 280 E HN 0.258 nan 8.360 nan 0.000 0.762 281 K N 1.887 122.258 120.400 -0.049 0.000 2.360 281 K HA 0.059 3.942 4.320 -0.727 0.000 0.201 281 K C 2.048 178.641 176.600 -0.012 0.000 1.046 281 K CA 0.663 56.937 56.287 -0.021 0.000 0.945 281 K CB -0.250 32.245 32.500 -0.008 0.000 0.750 281 K HN 0.044 nan 8.250 nan 0.000 0.464 282 L N -0.183 121.025 121.223 -0.026 0.000 2.034 282 L HA -0.089 3.815 4.340 -0.727 0.000 0.203 282 L C 2.145 179.011 176.870 -0.006 0.000 1.074 282 L CA 1.319 56.158 54.840 -0.001 0.000 0.748 282 L CB -0.564 41.490 42.059 -0.008 0.000 0.905 282 L HN 0.225 nan 8.230 nan 0.000 0.439 283 E N 0.006 120.181 120.200 -0.042 0.000 2.086 283 E HA -0.326 3.587 4.350 -0.727 0.000 0.200 283 E C 2.167 178.753 176.600 -0.023 0.000 1.012 283 E CA 1.428 57.805 56.400 -0.038 0.000 0.812 283 E CB -0.228 29.436 29.700 -0.060 0.000 0.743 283 E HN 0.376 nan 8.360 nan 0.000 0.453 284 Q N 1.014 120.801 119.800 -0.021 0.000 2.112 284 Q HA -0.188 3.716 4.340 -0.727 0.000 0.206 284 Q C 1.157 177.156 176.000 -0.002 0.000 0.987 284 Q CA 0.993 56.788 55.803 -0.012 0.000 0.858 284 Q CB -0.258 28.474 28.738 -0.010 0.000 0.905 284 Q HN 0.297 nan 8.270 nan 0.000 0.420 285 M N 1.249 120.857 119.600 0.014 0.000 2.802 285 M HA -0.055 3.988 4.480 -0.727 0.000 0.335 285 M C -0.247 176.058 176.300 0.008 0.000 1.744 285 M CA 0.083 55.405 55.300 0.038 0.000 1.363 285 M CB 0.173 32.822 32.600 0.081 0.000 1.965 285 M HN -0.027 nan 8.290 nan 0.000 0.460 286 V N 2.965 122.869 119.914 -0.017 0.000 3.294 286 V HA 0.326 4.009 4.120 -0.727 0.000 0.255 286 V C 0.948 177.000 176.094 -0.070 0.000 1.528 286 V CA 0.400 62.657 62.300 -0.071 0.000 1.086 286 V CB -0.142 31.648 31.823 -0.054 0.000 0.906 286 V HN 1.084 nan 8.190 nan 0.000 0.433 293 Q N 0.381 120.160 119.800 -0.035 0.000 2.528 293 Q HA 0.911 4.815 4.340 -0.727 0.000 0.289 293 Q C -0.911 175.072 176.000 -0.029 0.000 1.091 293 Q CA -0.981 54.801 55.803 -0.035 0.000 0.797 293 Q CB 3.698 32.419 28.738 -0.028 0.000 1.466 293 Q HN -0.070 nan 8.270 nan 0.000 0.436 294 V N -0.881 119.017 119.914 -0.027 0.000 3.208 294 V HA 0.323 4.006 4.120 -0.727 0.000 0.267 294 V C -2.025 174.052 176.094 -0.029 0.000 1.892 294 V CA -0.310 61.975 62.300 -0.025 0.000 0.979 294 V CB 2.107 33.917 31.823 -0.021 0.000 1.319 294 V HN 1.072 nan 8.190 nan 0.000 0.467 295 E N 2.354 122.536 120.200 -0.030 0.000 2.320 295 E HA 0.760 4.674 4.350 -0.727 0.000 0.264 295 E C -1.067 175.506 176.600 -0.046 0.000 0.923 295 E CA -0.909 55.464 56.400 -0.045 0.000 0.796 295 E CB 2.721 32.395 29.700 -0.045 0.000 1.262 295 E HN 0.613 nan 8.360 nan 0.000 0.428 296 L N 0.001 121.178 121.223 -0.077 0.000 2.902 296 L HA 0.548 4.452 4.340 -0.727 0.000 0.229 296 L C 0.836 177.663 176.870 -0.072 0.000 1.324 296 L CA -0.380 54.414 54.840 -0.077 0.000 1.230 296 L CB 1.102 43.074 42.059 -0.145 0.000 2.134 296 L HN 0.963 nan 8.230 nan 0.000 0.567 297 T N -4.156 110.361 114.554 -0.061 0.000 2.574 297 T HA 0.399 4.313 4.350 -0.727 0.000 0.224 297 T C -0.670 174.034 174.700 0.007 0.000 0.792 297 T CA -0.764 61.317 62.100 -0.032 0.000 1.317 297 T CB 1.137 69.994 68.868 -0.017 0.000 1.590 297 T HN 0.257 nan 8.240 nan 0.000 0.456 298 E N 1.845 122.076 120.200 0.052 0.000 2.212 298 E HA 0.578 4.492 4.350 -0.727 0.000 0.270 298 E C -2.447 174.238 176.600 0.142 0.000 0.956 298 E CA -2.204 54.270 56.400 0.125 0.000 0.825 298 E CB 1.034 30.767 29.700 0.054 0.000 1.167 298 E HN 0.371 nan 8.360 nan 0.000 0.400 299 P HA -0.064 nan 4.420 nan 0.000 0.274 299 P C 0.380 177.566 177.300 -0.190 0.000 1.248 299 P CA 0.253 63.266 63.100 -0.145 0.000 0.827 299 P CB 0.474 32.049 31.700 -0.209 0.000 0.972 300 I N -1.386 119.025 120.570 -0.265 0.000 4.916 300 I HA 0.286 4.020 4.170 -0.727 0.000 0.335 300 I C -0.395 175.622 176.117 -0.167 0.000 1.274 300 I CA 0.376 61.490 61.300 -0.309 0.000 1.365 300 I CB 1.089 38.756 38.000 -0.555 0.000 1.395 300 I HN 0.131 nan 8.210 nan 0.000 0.485 301 V N -1.039 118.796 119.914 -0.131 0.000 3.045 301 V HA 0.482 4.166 4.120 -0.727 0.000 0.261 301 V C -1.756 174.336 176.094 -0.004 0.000 1.836 301 V CA -0.370 61.910 62.300 -0.033 0.000 0.950 301 V CB 1.790 33.620 31.823 0.013 0.000 1.363 301 V HN -0.034 nan 8.190 nan 0.000 0.454 302 S N 4.188 119.922 115.700 0.057 0.000 2.547 302 S HA 0.967 5.001 4.470 -0.727 0.000 0.281 302 S C -1.059 173.651 174.600 0.183 0.000 1.118 302 S CA -0.312 57.905 58.200 0.028 0.000 0.947 302 S CB 1.541 64.698 63.200 -0.073 0.000 1.053 302 S HN 1.231 nan 8.310 nan 0.000 0.482 303 F N 0.152 120.094 119.950 -0.013 0.000 2.894 303 F HA 0.850 4.941 4.527 -0.727 0.000 0.332 303 F C -0.523 175.326 175.800 0.081 0.000 1.192 303 F CA -1.181 56.841 58.000 0.036 0.000 0.980 303 F CB 0.809 39.840 39.000 0.053 0.000 1.448 303 F HN 0.507 nan 8.300 nan 0.000 0.514 304 E N -0.901 119.467 120.200 0.280 0.000 2.369 304 E HA 0.449 4.363 4.350 -0.727 0.000 0.270 304 E C -2.137 174.709 176.600 0.410 0.000 0.909 304 E CA -0.961 55.567 56.400 0.213 0.000 0.775 304 E CB 2.256 32.053 29.700 0.163 0.000 1.270 304 E HN 0.808 nan 8.360 nan 0.000 0.445 305 H N 0.555 119.802 119.070 0.294 0.000 3.017 305 H HA 0.567 4.686 4.556 -0.727 0.000 0.340 305 H C -1.591 173.895 175.328 0.263 0.000 1.014 305 H CA -0.234 55.993 56.048 0.297 0.000 1.341 305 H CB 1.423 31.431 29.762 0.411 0.000 1.739 305 H HN 0.531 nan 8.280 nan 0.000 0.506 306 A N 4.005 126.719 122.820 -0.177 0.000 2.295 306 A HA 0.576 4.459 4.320 -0.727 0.000 0.318 306 A C -0.899 176.594 177.584 -0.152 0.000 1.134 306 A CA -0.282 51.741 52.037 -0.023 0.000 0.827 306 A CB 0.373 19.352 19.000 -0.036 0.000 1.136 306 A HN 0.580 nan 8.150 nan 0.000 0.493 307 F N -0.110 119.757 119.950 -0.137 0.000 2.123 307 F HA 0.389 4.480 4.527 -0.727 0.000 0.207 307 F C 1.833 177.637 175.800 0.007 0.000 1.198 307 F CA 0.766 58.725 58.000 -0.069 0.000 1.265 307 F CB 0.039 38.991 39.000 -0.079 0.000 1.722 307 F HN 0.457 nan 8.300 nan 0.000 0.351 308 S N -2.320 113.602 115.700 0.370 0.000 2.597 308 S HA 0.021 4.054 4.470 -0.727 0.000 0.275 308 S C 0.785 175.554 174.600 0.282 0.000 1.040 308 S CA 0.188 58.556 58.200 0.281 0.000 1.187 308 S CB 0.116 63.514 63.200 0.330 0.000 0.988 308 S HN 0.628 nan 8.310 nan 0.000 0.490 309 H N 1.289 120.420 119.070 0.102 0.000 2.893 309 H HA 0.642 4.762 4.556 -0.727 0.000 0.270 309 H C -0.101 175.228 175.328 0.002 0.000 1.095 309 H CA -0.193 55.880 56.048 0.042 0.000 1.186 309 H CB 0.074 29.851 29.762 0.024 0.000 1.562 309 H HN 0.392 nan 8.280 nan 0.000 0.536 310 L N -2.093 118.909 121.223 -0.369 0.000 2.866 310 L HA 0.635 4.538 4.340 -0.727 0.000 0.262 310 L C -1.767 174.996 176.870 -0.179 0.000 0.986 310 L CA -1.213 53.428 54.840 -0.332 0.000 0.925 310 L CB 1.832 43.564 42.059 -0.545 0.000 1.484 310 L HN -0.217 nan 8.230 nan 0.000 0.414 311 V N 0.148 120.047 119.914 -0.024 0.000 2.715 311 V HA 0.597 4.280 4.120 -0.727 0.000 0.310 311 V C -1.146 175.126 176.094 0.296 0.000 1.054 311 V CA -0.147 62.240 62.300 0.146 0.000 0.928 311 V CB 2.038 33.940 31.823 0.131 0.000 1.007 311 V HN 0.744 nan 8.190 nan 0.000 0.437 312 W N 2.457 123.881 121.300 0.206 0.000 2.429 312 W HA 0.563 4.787 4.660 -0.726 0.000 0.314 312 W C 0.084 176.637 176.519 0.057 0.000 1.062 312 W CA -1.143 56.291 57.345 0.149 0.000 1.211 312 W CB 1.156 30.797 29.460 0.303 0.000 1.305 312 W HN 0.543 nan 8.180 nan 0.000 0.476 313 Q N 4.914 124.798 119.800 0.140 0.000 2.788 313 Q HA 0.269 4.173 4.340 -0.727 0.000 0.278 313 Q C -0.109 175.789 176.000 -0.170 0.000 1.126 313 Q CA -0.428 55.367 55.803 -0.014 0.000 1.017 313 Q CB 0.361 29.098 28.738 -0.002 0.000 1.219 313 Q HN 0.428 nan 8.270 nan 0.000 0.503 314 L N -0.836 120.199 121.223 -0.315 0.000 2.350 314 L HA 0.721 4.625 4.340 -0.727 0.000 0.275 314 L C -0.116 176.439 176.870 -0.525 0.000 1.099 314 L CA -0.610 53.950 54.840 -0.466 0.000 0.808 314 L CB 0.979 42.700 42.059 -0.565 0.000 1.149 314 L HN 0.118 nan 8.230 nan 0.000 0.442 315 T N 0.001 114.295 114.554 -0.433 0.000 2.840 315 T HA 0.583 4.497 4.350 -0.727 0.000 0.287 315 T C -0.061 174.277 174.700 -0.604 0.000 0.991 315 T CA -0.705 61.108 62.100 -0.479 0.000 0.964 315 T CB 1.424 70.014 68.868 -0.463 0.000 0.954 315 T HN 0.425 nan 8.240 nan 0.000 0.438 316 V N 2.854 122.471 119.914 -0.495 0.000 3.051 316 V HA 0.506 4.190 4.120 -0.727 0.000 0.306 316 V C -0.538 175.171 176.094 -0.641 0.000 1.083 316 V CA -0.314 61.741 62.300 -0.408 0.000 1.104 316 V CB 0.163 31.864 31.823 -0.203 0.000 1.027 316 V HN 0.864 nan 8.190 nan 0.000 0.483 317 F N 3.190 123.075 119.950 -0.108 0.000 3.051 317 F HA 0.425 4.516 4.527 -0.727 0.000 0.363 317 F C -2.133 173.606 175.800 -0.102 0.000 1.257 317 F CA -2.011 55.924 58.000 -0.108 0.000 1.126 317 F CB 1.666 40.620 39.000 -0.076 0.000 1.476 317 F HN 0.321 nan 8.300 nan 0.000 0.576 318 P HA 0.644 nan 4.420 nan 0.000 0.286 318 P C -0.170 177.145 177.300 0.025 0.000 1.293 318 P CA -0.110 62.990 63.100 -0.001 0.000 0.770 318 P CB 1.853 33.435 31.700 -0.196 0.000 1.206 319 G N -1.519 107.305 108.800 0.040 0.000 2.328 319 G HA2 0.285 3.809 3.960 -0.727 0.000 0.299 319 G HA3 0.285 3.809 3.960 -0.727 0.000 0.299 319 G C -1.437 173.495 174.900 0.054 0.000 1.435 319 G CA -0.740 44.380 45.100 0.034 0.000 0.865 319 G HN 0.375 nan 8.290 nan 0.000 0.601 320 R N -0.864 119.657 120.500 0.034 0.000 2.643 320 R HA 0.721 4.625 4.340 -0.727 0.000 0.272 320 R C -1.035 175.266 176.300 0.001 0.000 0.995 320 R CA -0.865 55.254 56.100 0.031 0.000 1.032 320 R CB 1.769 32.084 30.300 0.024 0.000 1.126 320 R HN 0.562 nan 8.270 nan 0.000 0.505 321 L N 2.069 123.277 121.223 -0.024 0.000 2.376 321 L HA 0.399 4.303 4.340 -0.727 0.000 0.275 321 L C -0.950 175.816 176.870 -0.173 0.000 0.987 321 L CA -0.805 53.984 54.840 -0.085 0.000 0.828 321 L CB 1.844 43.851 42.059 -0.087 0.000 1.249 321 L HN 0.406 nan 8.230 nan 0.000 0.409 322 V N 1.541 121.362 119.914 -0.155 0.000 2.495 322 V HA 0.585 4.268 4.120 -0.727 0.000 0.298 322 V C -0.165 175.836 176.094 -0.154 0.000 1.031 322 V CA -0.604 61.605 62.300 -0.152 0.000 0.871 322 V CB 1.283 33.075 31.823 -0.051 0.000 0.988 322 V HN 0.722 nan 8.190 nan 0.000 0.432 323 H N 3.757 122.840 119.070 0.023 0.000 2.803 323 H HA 0.487 4.606 4.556 -0.727 0.000 0.330 323 H C 0.927 176.263 175.328 0.012 0.000 1.057 323 H CA 0.570 56.629 56.048 0.018 0.000 1.458 323 H CB 1.817 31.593 29.762 0.023 0.000 1.470 323 H HN 1.057 nan 8.280 nan 0.000 0.560 324 G N 1.280 110.162 108.800 0.137 0.000 3.738 324 G HA2 0.372 3.895 3.960 -0.727 0.000 0.241 324 G HA3 0.372 3.895 3.960 -0.727 0.000 0.241 324 G C 0.412 175.345 174.900 0.055 0.000 1.068 324 G CA 0.429 45.572 45.100 0.072 0.000 0.899 324 G HN 0.925 nan 8.290 nan 0.000 0.519 325 G N 0.129 108.969 108.800 0.067 0.000 2.495 325 G HA2 0.591 4.115 3.960 -0.727 0.000 0.294 325 G HA3 0.591 4.115 3.960 -0.727 0.000 0.294 325 G C -3.122 171.800 174.900 0.036 0.000 1.397 325 G CA -0.615 44.508 45.100 0.038 0.000 0.790 325 G HN 0.110 nan 8.290 nan 0.000 0.486 326 P HA 0.447 nan 4.420 nan 0.000 0.279 326 P C -0.404 176.919 177.300 0.039 0.000 1.239 326 P CA -0.288 62.825 63.100 0.021 0.000 0.789 326 P CB 1.796 33.507 31.700 0.018 0.000 0.933 327 V N 3.032 122.979 119.914 0.055 0.000 2.356 327 V HA 0.146 3.829 4.120 -0.727 0.000 0.258 327 V C 0.837 176.994 176.094 0.105 0.000 1.065 327 V CA 0.377 62.731 62.300 0.090 0.000 0.935 327 V CB -0.225 31.672 31.823 0.123 0.000 1.061 327 V HN 0.664 nan 8.190 nan 0.000 0.484 328 E N 3.516 123.778 120.200 0.103 0.000 2.573 328 E HA 0.553 4.466 4.350 -0.727 0.000 0.218 328 E C 0.132 176.834 176.600 0.171 0.000 0.777 328 E CA -0.347 56.121 56.400 0.114 0.000 0.970 328 E CB 0.689 30.433 29.700 0.072 0.000 1.666 328 E HN 0.563 nan 8.360 nan 0.000 0.384 329 E N -1.533 118.751 120.200 0.139 0.000 4.788 329 E HA -0.211 3.703 4.350 -0.727 0.000 0.194 329 E C -1.852 174.848 176.600 0.166 0.000 1.477 329 E CA 0.941 57.438 56.400 0.162 0.000 2.443 329 E CB -2.265 27.576 29.700 0.235 0.000 2.075 329 E HN 0.463 nan 8.360 nan 0.000 0.466 330 P HA -0.087 nan 4.420 nan 0.000 0.219 330 P C 0.341 177.632 177.300 -0.016 0.000 1.146 330 P CA 1.244 64.316 63.100 -0.047 0.000 0.808 330 P CB -0.084 31.504 31.700 -0.187 0.000 0.779 331 Y N -0.184 120.166 120.300 0.083 0.000 2.709 331 Y HA 0.064 4.178 4.550 -0.727 0.000 0.348 331 Y C 1.425 177.448 175.900 0.204 0.000 1.267 331 Y CA 0.482 58.669 58.100 0.145 0.000 1.486 331 Y CB 0.212 38.740 38.460 0.113 0.000 1.356 331 Y HN -0.181 nan 8.280 nan 0.000 0.639 332 R N 2.211 122.935 120.500 0.372 0.000 2.572 332 R HA 0.337 4.240 4.340 -0.727 0.000 0.273 332 R C -2.245 174.154 176.300 0.166 0.000 1.168 332 R CA -0.908 55.358 56.100 0.277 0.000 1.021 332 R CB 0.769 31.284 30.300 0.358 0.000 1.249 332 R HN 0.659 nan 8.270 nan 0.000 0.423 333 L N 3.639 124.945 121.223 0.138 0.000 2.380 333 L HA 0.712 4.616 4.340 -0.727 0.000 0.273 333 L C -0.993 175.896 176.870 0.032 0.000 1.138 333 L CA 0.572 55.475 54.840 0.105 0.000 0.832 333 L CB 1.392 43.529 42.059 0.132 0.000 1.124 333 L HN 0.775 nan 8.230 nan 0.000 0.454 334 A N 5.651 128.463 122.820 -0.013 0.000 2.488 334 A HA 0.742 4.625 4.320 -0.727 0.000 0.295 334 A C -2.853 174.709 177.584 -0.037 0.000 1.045 334 A CA -1.342 50.656 52.037 -0.065 0.000 0.703 334 A CB 1.196 20.030 19.000 -0.276 0.000 1.271 334 A HN 0.554 nan 8.150 nan 0.000 0.400 335 P HA 0.110 nan 4.420 nan 0.000 0.268 335 P C 0.833 178.128 177.300 -0.009 0.000 1.205 335 P CA 0.091 63.204 63.100 0.022 0.000 0.771 335 P CB 0.786 32.507 31.700 0.036 0.000 0.858 336 E N 2.954 123.171 120.200 0.029 0.000 2.114 336 E HA -0.303 3.610 4.350 -0.727 0.000 0.199 336 E C 0.994 177.594 176.600 -0.000 0.000 1.008 336 E CA 1.734 58.147 56.400 0.021 0.000 0.810 336 E CB -0.119 29.706 29.700 0.208 0.000 0.739 336 E HN 0.526 nan 8.360 nan 0.000 0.456 337 D N -0.536 119.888 120.400 0.041 0.000 2.378 337 D HA -0.134 4.070 4.640 -0.727 0.000 0.227 337 D C 0.946 177.258 176.300 0.021 0.000 1.012 337 D CA 0.588 54.612 54.000 0.041 0.000 0.905 337 D CB -0.052 40.778 40.800 0.051 0.000 0.895 337 D HN 0.378 nan 8.370 nan 0.000 0.532 338 E N -0.131 120.074 120.200 0.007 0.000 2.460 338 E HA 0.165 4.078 4.350 -0.727 0.000 0.200 338 E C 2.131 178.775 176.600 0.075 0.000 1.011 338 E CA -0.269 56.156 56.400 0.042 0.000 0.912 338 E CB 0.370 30.111 29.700 0.068 0.000 0.953 338 E HN 0.197 nan 8.360 nan 0.000 0.494 339 L N 1.397 122.590 121.223 -0.050 0.000 2.042 339 L HA -0.227 3.676 4.340 -0.727 0.000 0.210 339 L C 2.000 178.943 176.870 0.122 0.000 1.076 339 L CA 1.401 56.203 54.840 -0.063 0.000 0.749 339 L CB -0.542 41.291 42.059 -0.378 0.000 0.893 339 L HN 0.111 nan 8.230 nan 0.000 0.432 340 K N 0.643 121.074 120.400 0.053 0.000 2.633 340 K HA -0.030 3.854 4.320 -0.727 0.000 0.193 340 K C 1.269 177.912 176.600 0.073 0.000 1.033 340 K CA 1.190 57.526 56.287 0.080 0.000 0.980 340 K CB -0.474 32.057 32.500 0.052 0.000 0.800 340 K HN 0.209 nan 8.250 nan 0.000 0.493 341 A N -0.564 122.310 122.820 0.089 0.000 2.197 341 A HA 0.237 4.121 4.320 -0.727 0.000 0.210 341 A C -0.261 177.205 177.584 -0.197 0.000 1.180 341 A CA -0.157 51.850 52.037 -0.049 0.000 0.846 341 A CB -0.131 18.801 19.000 -0.113 0.000 0.884 341 A HN 0.230 nan 8.150 nan 0.000 0.487 342 Y N -0.794 119.327 120.300 -0.298 0.000 2.488 342 Y HA 0.624 4.738 4.550 -0.727 0.000 0.325 342 Y C 0.598 176.269 175.900 -0.381 0.000 1.204 342 Y CA -1.344 56.433 58.100 -0.538 0.000 1.229 342 Y CB 0.982 38.778 38.460 -1.108 0.000 1.274 342 Y HN 0.105 nan 8.280 nan 0.000 0.493 343 A N 2.068 124.795 122.820 -0.154 0.000 2.260 343 A HA 0.688 4.572 4.320 -0.727 0.000 0.308 343 A C -1.479 175.984 177.584 -0.201 0.000 1.254 343 A CA -0.276 51.731 52.037 -0.051 0.000 0.874 343 A CB -0.538 18.486 19.000 0.040 0.000 1.153 343 A HN 0.516 nan 8.150 nan 0.000 0.527 344 F N 2.724 122.714 119.950 0.067 0.000 2.532 344 F HA 0.533 4.623 4.527 -0.728 0.000 0.321 344 F C -2.156 173.660 175.800 0.027 0.000 1.089 344 F CA -2.179 55.831 58.000 0.018 0.000 0.926 344 F CB 2.129 41.135 39.000 0.010 0.000 1.168 344 F HN 0.354 nan 8.300 nan 0.000 0.459 345 P HA 0.050 nan 4.420 nan 0.000 0.271 345 P C 0.853 178.296 177.300 0.238 0.000 1.244 345 P CA -0.077 63.123 63.100 0.166 0.000 0.793 345 P CB 0.679 32.476 31.700 0.160 0.000 0.984 346 V N 0.484 120.519 119.914 0.201 0.000 2.427 346 V HA -0.235 3.448 4.120 -0.727 0.000 0.248 346 V C 2.286 178.452 176.094 0.119 0.000 1.051 346 V CA 2.558 64.977 62.300 0.199 0.000 1.048 346 V CB -1.530 30.458 31.823 0.276 0.000 0.666 346 V HN 0.696 nan 8.190 nan 0.000 0.456 347 S N 0.003 115.615 115.700 -0.146 0.000 2.354 347 S HA -0.315 3.718 4.470 -0.727 0.000 0.219 347 S C 1.899 176.698 174.600 0.333 0.000 1.035 347 S CA 1.874 60.057 58.200 -0.029 0.000 1.037 347 S CB -0.998 62.216 63.200 0.024 0.000 0.956 347 S HN 0.715 nan 8.310 nan 0.000 0.428 348 H N 1.602 120.834 119.070 0.271 0.000 2.489 348 H HA 0.005 4.125 4.556 -0.727 0.000 0.293 348 H C 2.417 177.908 175.328 0.272 0.000 1.066 348 H CA 1.384 57.631 56.048 0.332 0.000 1.305 348 H CB -0.096 29.821 29.762 0.258 0.000 1.386 348 H HN 0.621 nan 8.280 nan 0.000 0.551 349 Q N 0.416 120.397 119.800 0.302 0.000 2.167 349 Q HA -0.112 3.792 4.340 -0.727 0.000 0.202 349 Q C 2.394 178.518 176.000 0.207 0.000 0.970 349 Q CA 0.652 56.588 55.803 0.222 0.000 0.855 349 Q CB 0.074 28.941 28.738 0.214 0.000 0.911 349 Q HN 0.357 nan 8.270 nan 0.000 0.438 350 R N 0.247 120.828 120.500 0.135 0.000 2.073 350 R HA -0.096 3.808 4.340 -0.727 0.000 0.229 350 R C 2.183 178.452 176.300 -0.052 0.000 1.120 350 R CA 0.825 56.898 56.100 -0.045 0.000 0.967 350 R CB -0.057 30.079 30.300 -0.273 0.000 0.862 350 R HN 0.060 nan 8.270 nan 0.000 0.436 351 V N 0.622 120.602 119.914 0.109 0.000 2.250 351 V HA -0.337 3.347 4.120 -0.727 0.000 0.250 351 V C 2.075 178.200 176.094 0.052 0.000 1.060 351 V CA 2.163 64.543 62.300 0.132 0.000 1.030 351 V CB -0.789 31.137 31.823 0.170 0.000 0.643 351 V HN 0.596 nan 8.190 nan 0.000 0.445 352 W N 0.985 122.267 121.300 -0.030 0.000 2.402 352 W HA -0.143 4.080 4.660 -0.728 0.000 0.286 352 W C 2.651 179.186 176.519 0.027 0.000 1.221 352 W CA 1.822 59.122 57.345 -0.075 0.000 1.257 352 W CB -0.212 29.256 29.460 0.014 0.000 1.120 352 W HN 0.200 nan 8.180 nan 0.000 0.551 353 R N 0.726 121.272 120.500 0.076 0.000 2.073 353 R HA -0.163 3.740 4.340 -0.727 0.000 0.234 353 R C 1.866 178.113 176.300 -0.088 0.000 1.134 353 R CA 1.635 57.733 56.100 -0.003 0.000 0.952 353 R CB -0.422 29.891 30.300 0.021 0.000 0.850 353 R HN 0.023 nan 8.270 nan 0.000 0.433 354 E N -0.347 119.798 120.200 -0.092 0.000 2.268 354 E HA -0.202 3.712 4.350 -0.727 0.000 0.195 354 E C 1.559 178.127 176.600 -0.053 0.000 0.995 354 E CA 0.806 57.159 56.400 -0.079 0.000 0.836 354 E CB -0.266 29.377 29.700 -0.095 0.000 0.763 354 E HN 0.453 nan 8.360 nan 0.000 0.491 355 Y N 1.940 122.074 120.300 -0.277 0.000 2.153 355 Y HA -0.111 4.003 4.550 -0.727 0.000 0.289 355 Y C 1.897 177.652 175.900 -0.243 0.000 1.127 355 Y CA 1.375 59.284 58.100 -0.319 0.000 1.131 355 Y CB 0.209 38.301 38.460 -0.613 0.000 0.995 355 Y HN -0.201 nan 8.280 nan 0.000 0.505 356 K N 0.643 120.906 120.400 -0.227 0.000 2.432 356 K HA -0.121 3.763 4.320 -0.727 0.000 0.196 356 K C 1.700 178.230 176.600 -0.116 0.000 1.038 356 K CA 1.063 57.238 56.287 -0.188 0.000 0.986 356 K CB -0.145 32.216 32.500 -0.231 0.000 0.782 356 K HN 0.567 nan 8.250 nan 0.000 0.485 357 E N -0.752 119.397 120.200 -0.084 0.000 2.318 357 E HA -0.114 3.800 4.350 -0.727 0.000 0.193 357 E C 1.577 178.153 176.600 -0.041 0.000 0.998 357 E CA 0.175 56.542 56.400 -0.055 0.000 0.859 357 E CB 0.046 29.723 29.700 -0.038 0.000 0.812 357 E HN 0.341 nan 8.360 nan 0.000 0.492 358 W N 0.885 122.046 121.300 -0.232 0.000 2.501 358 W HA 0.165 4.389 4.660 -0.728 0.000 0.309 358 W C 1.502 177.871 176.519 -0.249 0.000 1.165 358 W CA 1.283 58.481 57.345 -0.245 0.000 1.381 358 W CB -0.404 28.860 29.460 -0.328 0.000 1.142 358 W HN -0.020 nan 8.180 nan 0.000 0.509 359 A N 1.192 123.724 122.820 -0.480 0.000 2.305 359 A HA 0.334 4.218 4.320 -0.727 0.000 0.236 359 A C 0.498 177.839 177.584 -0.404 0.000 1.392 359 A CA 0.850 52.464 52.037 -0.706 0.000 1.205 359 A CB -1.059 17.711 19.000 -0.384 0.000 0.881 359 A HN 0.117 nan 8.150 nan 0.000 0.558 360 S N 0.000 115.487 115.700 -0.356 0.000 2.498 360 S HA 0.000 4.034 4.470 -0.727 0.000 0.327 360 S CA 0.000 58.069 58.200 -0.218 0.000 1.107 360 S CB 0.000 63.116 63.200 -0.141 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517