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 3c92_1_E DATA FIRST_RESID 10 DATA SEQUENCE RAITVFSPDG RLFQVEYARE AVKKGSTALG MKFANGVLLI SDKKVRSRLI DATA SEQUENCE EQNSIEKIQL IDDYVAAVTS GLVADARVLV DFARISAQQE KVTYGSLVNI DATA SEQUENCE ENLVKRVADQ MQQYTQYGGV RPYGVSLIFA GIDQIGPRLF DCDPAGTINE DATA SEQUENCE YKATAIGSGK DAVVSFLERE YKENLPEKEA VTLGIKALKS SLEEGEELKA DATA SEQUENCE PEIASITVGN KYRIYDQEEV KKFL 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.314 176.300 0.023 0.000 0.893 10 R CA 0.000 56.112 56.100 0.021 0.000 0.921 10 R CB 0.000 30.304 30.300 0.007 0.000 0.687 11 A N 0.151 122.991 122.820 0.032 0.000 3.089 11 A HA 0.491 4.810 4.320 -0.001 0.000 0.137 11 A C -0.402 177.199 177.584 0.029 0.000 1.386 11 A CA 0.844 52.899 52.037 0.030 0.000 1.843 11 A CB 0.096 19.117 19.000 0.036 0.000 1.765 11 A HN 0.284 nan 8.150 nan 0.000 0.779 12 I N -2.197 118.396 120.570 0.037 0.000 2.508 12 I HA 0.450 4.619 4.170 -0.001 0.000 0.317 12 I C -1.861 174.247 176.117 -0.015 0.000 2.274 12 I CA 0.723 62.029 61.300 0.010 0.000 0.988 12 I CB 0.722 38.716 38.000 -0.009 0.000 1.626 12 I HN 0.282 nan 8.210 nan 0.000 0.570 13 T N 3.103 117.624 114.554 -0.055 0.000 3.133 13 T HA 0.736 5.085 4.350 -0.001 0.000 0.368 13 T C -0.747 173.846 174.700 -0.180 0.000 1.190 13 T CA 0.019 62.047 62.100 -0.119 0.000 1.282 13 T CB 0.208 69.001 68.868 -0.126 0.000 1.042 13 T HN 1.139 nan 8.240 nan 0.000 0.536 14 V N -1.373 118.423 119.914 -0.195 0.000 3.202 14 V HA 0.799 4.918 4.120 -0.001 0.000 0.306 14 V C -1.374 174.577 176.094 -0.237 0.000 1.283 14 V CA -1.633 60.522 62.300 -0.242 0.000 1.065 14 V CB 1.248 33.029 31.823 -0.070 0.000 1.079 14 V HN 0.403 nan 8.190 nan 0.000 0.448 15 F N 2.256 122.187 119.950 -0.031 0.000 2.427 15 F HA 0.652 5.178 4.527 -0.001 0.000 0.352 15 F C 1.309 177.104 175.800 -0.009 0.000 1.100 15 F CA 0.231 58.202 58.000 -0.048 0.000 1.191 15 F CB 1.362 40.332 39.000 -0.050 0.000 1.128 15 F HN 0.799 nan 8.300 nan 0.000 0.533 16 S N 2.946 118.755 115.700 0.182 0.000 2.614 16 S HA 0.297 4.766 4.470 -0.001 0.000 0.265 16 S C -1.971 172.713 174.600 0.140 0.000 1.303 16 S CA -1.161 57.157 58.200 0.197 0.000 1.000 16 S CB 0.960 64.298 63.200 0.230 0.000 0.935 16 S HN 0.395 nan 8.310 nan 0.000 0.551 17 P HA -0.059 nan 4.420 nan 0.000 0.226 17 P C 0.380 177.707 177.300 0.045 0.000 1.146 17 P CA 1.050 64.197 63.100 0.077 0.000 0.773 17 P CB -0.112 31.636 31.700 0.080 0.000 0.772 18 D N -2.904 117.525 120.400 0.049 0.000 2.395 18 D HA 0.151 4.790 4.640 -0.001 0.000 0.213 18 D C 0.898 177.178 176.300 -0.034 0.000 1.110 18 D CA 0.085 54.091 54.000 0.010 0.000 0.835 18 D CB -0.217 40.602 40.800 0.032 0.000 0.965 18 D HN 0.096 nan 8.370 nan 0.000 0.505 19 G N 1.370 110.150 108.800 -0.033 0.000 2.248 19 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 19 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 19 G C -0.217 174.689 174.900 0.010 0.000 1.082 19 G CA -0.406 44.660 45.100 -0.056 0.000 0.863 19 G HN 0.384 nan 8.290 nan 0.000 0.495 20 R N -1.056 119.421 120.500 -0.038 0.000 2.673 20 R HA 0.553 4.892 4.340 -0.001 0.000 0.281 20 R C -0.470 175.637 176.300 -0.323 0.000 0.991 20 R CA -1.156 54.808 56.100 -0.226 0.000 0.896 20 R CB 1.246 31.229 30.300 -0.528 0.000 1.201 20 R HN 0.045 nan 8.270 nan 0.000 0.457 21 L N 4.081 125.129 121.223 -0.292 0.000 2.358 21 L HA 0.195 4.535 4.340 -0.001 0.000 0.274 21 L C 0.735 177.392 176.870 -0.354 0.000 1.136 21 L CA 0.103 54.759 54.840 -0.307 0.000 0.970 21 L CB -0.719 41.184 42.059 -0.260 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.404 120.196 119.950 -0.263 0.000 2.154 22 F HA -0.256 4.271 4.527 -0.001 0.000 0.301 22 F C 2.346 177.676 175.800 -0.784 0.000 1.087 22 F CA 1.359 59.042 58.000 -0.530 0.000 1.274 22 F CB -0.150 38.538 39.000 -0.520 0.000 1.009 22 F HN 0.512 nan 8.300 nan 0.000 0.485 23 Q N -0.090 119.532 119.800 -0.296 0.000 2.096 23 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 23 Q C 2.684 178.616 176.000 -0.114 0.000 0.982 23 Q CA 1.407 57.100 55.803 -0.184 0.000 0.850 23 Q CB -1.105 27.595 28.738 -0.063 0.000 0.901 23 Q HN 0.361 nan 8.270 nan 0.000 0.422 24 V N 1.296 121.139 119.914 -0.120 0.000 2.515 24 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 24 V C 1.989 178.063 176.094 -0.033 0.000 1.058 24 V CA 1.538 63.804 62.300 -0.057 0.000 1.064 24 V CB -0.117 31.668 31.823 -0.064 0.000 0.675 24 V HN 0.315 nan 8.190 nan 0.000 0.461 25 E N -0.344 119.802 120.200 -0.090 0.000 2.015 25 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 25 E C 2.174 178.870 176.600 0.161 0.000 0.991 25 E CA 1.542 57.944 56.400 0.003 0.000 0.802 25 E CB -0.667 29.027 29.700 -0.010 0.000 0.759 25 E HN 0.671 nan 8.360 nan 0.000 0.447 26 Y N 1.124 121.481 120.300 0.095 0.000 2.193 26 Y HA -0.176 4.374 4.550 -0.001 0.000 0.285 26 Y C 2.472 178.397 175.900 0.043 0.000 1.166 26 Y CA 0.491 58.632 58.100 0.068 0.000 1.181 26 Y CB -1.445 37.053 38.460 0.064 0.000 0.976 26 Y HN 0.036 nan 8.280 nan 0.000 0.520 27 A N 0.495 123.430 122.820 0.191 0.000 1.858 27 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 27 A C 2.394 180.033 177.584 0.091 0.000 1.190 27 A CA 1.787 53.891 52.037 0.111 0.000 0.617 27 A CB -0.714 18.328 19.000 0.071 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.403 120.148 120.500 0.085 0.000 2.133 28 R HA -0.175 4.164 4.340 -0.001 0.000 0.247 28 R C 2.060 178.402 176.300 0.070 0.000 1.151 28 R CA 1.482 57.622 56.100 0.068 0.000 0.971 28 R CB -0.414 29.924 30.300 0.063 0.000 0.866 28 R HN 0.504 nan 8.270 nan 0.000 0.447 29 E N 0.734 120.992 120.200 0.097 0.000 2.049 29 E HA -0.216 4.134 4.350 -0.001 0.000 0.198 29 E C 2.115 178.745 176.600 0.050 0.000 1.007 29 E CA 1.630 58.077 56.400 0.077 0.000 0.809 29 E CB -0.464 29.290 29.700 0.091 0.000 0.749 29 E HN 0.395 nan 8.360 nan 0.000 0.450 30 A N 1.229 124.081 122.820 0.053 0.000 1.948 30 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 30 A C 2.559 180.158 177.584 0.024 0.000 1.177 30 A CA 2.425 54.482 52.037 0.034 0.000 0.636 30 A CB -0.941 18.081 19.000 0.038 0.000 0.815 30 A HN 0.248 nan 8.150 nan 0.000 0.449 31 V N -2.022 117.908 119.914 0.027 0.000 2.548 31 V HA -0.177 3.942 4.120 -0.001 0.000 0.249 31 V C 1.966 178.064 176.094 0.007 0.000 1.055 31 V CA 2.324 64.632 62.300 0.014 0.000 1.065 31 V CB -0.777 31.054 31.823 0.013 0.000 0.681 31 V HN 0.516 nan 8.190 nan 0.000 0.462 32 K N 0.784 121.193 120.400 0.015 0.000 2.103 32 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 32 K C 1.983 178.586 176.600 0.005 0.000 1.048 32 K CA 1.901 58.194 56.287 0.011 0.000 0.930 32 K CB -0.267 32.245 32.500 0.020 0.000 0.716 32 K HN 0.508 nan 8.250 nan 0.000 0.444 33 K N 0.754 121.158 120.400 0.007 0.000 2.569 33 K HA 0.029 4.348 4.320 -0.001 0.000 0.193 33 K C 0.755 177.353 176.600 -0.003 0.000 1.026 33 K CA -0.026 56.263 56.287 0.002 0.000 1.093 33 K CB 0.365 32.867 32.500 0.004 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.257 109.053 108.800 -0.006 0.000 2.502 34 G HA2 0.146 4.106 3.960 -0.001 0.000 0.305 34 G HA3 0.146 4.106 3.960 -0.001 0.000 0.305 34 G C -0.447 174.441 174.900 -0.019 0.000 1.190 34 G CA -0.586 44.507 45.100 -0.013 0.000 0.933 34 G HN 0.084 nan 8.290 nan 0.000 0.503 35 S N -1.543 114.143 115.700 -0.024 0.000 2.587 35 S HA 0.325 4.794 4.470 -0.001 0.000 0.260 35 S C 0.634 175.212 174.600 -0.036 0.000 1.353 35 S CA 0.216 58.399 58.200 -0.028 0.000 0.995 35 S CB 0.654 63.836 63.200 -0.031 0.000 0.912 35 S HN 0.740 nan 8.310 nan 0.000 0.568 36 T N 1.118 115.649 114.554 -0.039 0.000 2.829 36 T HA 0.696 5.045 4.350 -0.001 0.000 0.282 36 T C -0.640 174.023 174.700 -0.062 0.000 0.990 36 T CA -0.010 62.061 62.100 -0.048 0.000 1.028 36 T CB 0.602 69.446 68.868 -0.040 0.000 0.951 36 T HN 0.950 nan 8.240 nan 0.000 0.460 37 A N 3.895 126.669 122.820 -0.077 0.000 2.606 37 A HA 0.872 5.192 4.320 -0.001 0.000 0.293 37 A C -1.331 176.188 177.584 -0.109 0.000 1.082 37 A CA -0.892 51.090 52.037 -0.092 0.000 0.685 37 A CB 1.195 20.138 19.000 -0.096 0.000 1.284 37 A HN 1.284 nan 8.150 nan 0.000 0.408 38 L N -1.917 119.237 121.223 -0.115 0.000 2.801 38 L HA 1.071 5.410 4.340 -0.001 0.000 0.264 38 L C -0.177 176.624 176.870 -0.115 0.000 1.086 38 L CA -0.348 54.415 54.840 -0.129 0.000 0.920 38 L CB 1.549 43.531 42.059 -0.129 0.000 1.529 38 L HN 1.643 nan 8.230 nan 0.000 0.399 39 G N 0.255 108.986 108.800 -0.117 0.000 2.623 39 G HA2 0.723 4.683 3.960 -0.001 0.000 0.290 39 G HA3 0.723 4.683 3.960 -0.001 0.000 0.290 39 G C -1.558 173.298 174.900 -0.075 0.000 1.437 39 G CA -0.354 44.701 45.100 -0.075 0.000 0.798 39 G HN 1.181 nan 8.290 nan 0.000 0.488 40 M N -0.913 118.678 119.600 -0.014 0.000 2.605 40 M HA 0.579 5.058 4.480 -0.001 0.000 0.281 40 M C -1.619 174.716 176.300 0.058 0.000 1.166 40 M CA -1.075 54.224 55.300 -0.002 0.000 0.875 40 M CB 1.891 34.530 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.432 121.851 120.400 0.031 0.000 2.154 41 K HA 0.731 5.050 4.320 -0.001 0.000 0.264 41 K C -1.054 175.637 176.600 0.152 0.000 1.008 41 K CA -0.230 56.034 56.287 -0.038 0.000 0.937 41 K CB 0.860 33.339 32.500 -0.035 0.000 1.002 41 K HN 0.571 nan 8.250 nan 0.000 0.469 42 F N -1.175 118.824 119.950 0.081 0.000 3.205 42 F HA 0.607 5.133 4.527 -0.001 0.000 0.336 42 F C 1.161 176.982 175.800 0.034 0.000 1.255 42 F CA -0.726 57.314 58.000 0.066 0.000 0.998 42 F CB -0.337 38.688 39.000 0.043 0.000 1.531 42 F HN 0.493 nan 8.300 nan 0.000 0.521 43 A N 0.783 123.995 122.820 0.653 0.000 1.906 43 A HA -0.344 3.975 4.320 -0.001 0.000 0.236 43 A C 1.162 178.849 177.584 0.173 0.000 1.793 43 A CA 2.854 55.115 52.037 0.372 0.000 0.813 43 A CB -1.632 17.602 19.000 0.390 0.000 0.841 43 A HN 0.846 nan 8.150 nan 0.000 0.491 44 N N -1.819 116.968 118.700 0.146 0.000 2.547 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 44 N C -0.150 175.263 175.510 -0.162 0.000 1.600 44 N CA 0.284 53.328 53.050 -0.010 0.000 0.872 44 N CB 0.692 39.208 38.487 0.049 0.000 1.412 44 N HN 0.754 nan 8.380 nan 0.000 0.489 45 G N -0.274 108.191 108.800 -0.560 0.000 2.578 45 G HA2 0.515 4.474 3.960 -0.001 0.000 0.302 45 G HA3 0.515 4.474 3.960 -0.001 0.000 0.302 45 G C -2.045 172.164 174.900 -1.151 0.000 1.243 45 G CA -0.267 44.396 45.100 -0.729 0.000 0.843 45 G HN 0.083 nan 8.290 nan 0.000 0.486 46 V N -0.180 119.198 119.914 -0.893 0.000 3.120 46 V HA 0.830 4.949 4.120 -0.001 0.000 0.303 46 V C -1.521 174.504 176.094 -0.115 0.000 1.238 46 V CA -0.429 61.556 62.300 -0.524 0.000 1.008 46 V CB 1.875 33.558 31.823 -0.232 0.000 1.064 46 V HN 1.483 nan 8.190 nan 0.000 0.434 47 L N 3.662 124.957 121.223 0.119 0.000 2.350 47 L HA 0.939 5.278 4.340 -0.001 0.000 0.260 47 L C -1.937 174.980 176.870 0.079 0.000 1.015 47 L CA -0.797 54.153 54.840 0.183 0.000 0.821 47 L CB 2.137 44.331 42.059 0.225 0.000 1.370 47 L HN 0.626 nan 8.230 nan 0.000 0.416 48 L N 2.757 124.007 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.126 175.688 176.870 -0.093 0.000 0.997 48 L CA -0.354 54.474 54.840 -0.020 0.000 0.818 48 L CB 1.969 44.025 42.059 -0.004 0.000 1.310 48 L HN 0.745 nan 8.230 nan 0.000 0.416 49 I N 1.984 122.488 120.570 -0.109 0.000 2.649 49 I HA 0.655 4.824 4.170 -0.001 0.000 0.289 49 I C -1.401 174.650 176.117 -0.110 0.000 1.222 49 I CA 0.161 61.381 61.300 -0.134 0.000 1.046 49 I CB 2.109 40.010 38.000 -0.165 0.000 1.272 49 I HN 0.478 nan 8.210 nan 0.000 0.425 50 S N 4.722 120.363 115.700 -0.098 0.000 2.542 50 S HA 0.564 5.033 4.470 -0.001 0.000 0.293 50 S C -1.325 173.234 174.600 -0.067 0.000 1.089 50 S CA -0.600 57.551 58.200 -0.081 0.000 0.961 50 S CB 1.215 64.369 63.200 -0.076 0.000 1.062 50 S HN 0.697 nan 8.310 nan 0.000 0.483 51 D N 2.557 122.923 120.400 -0.057 0.000 2.336 51 D HA 0.159 4.798 4.640 -0.001 0.000 0.249 51 D C -0.373 175.907 176.300 -0.034 0.000 1.213 51 D CA 0.059 54.034 54.000 -0.042 0.000 0.870 51 D CB 0.518 41.296 40.800 -0.037 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.092 124.475 120.400 -0.028 0.000 2.184 52 K HA 0.134 4.453 4.320 -0.001 0.000 0.259 52 K C -0.277 176.315 176.600 -0.014 0.000 1.119 52 K CA -0.468 55.807 56.287 -0.021 0.000 0.991 52 K CB 0.112 32.601 32.500 -0.017 0.000 1.522 52 K HN 0.240 nan 8.250 nan 0.000 0.405 53 K N 2.682 123.073 120.400 -0.014 0.000 2.284 53 K HA 0.142 4.461 4.320 -0.001 0.000 0.287 53 K C -0.528 176.068 176.600 -0.007 0.000 1.081 53 K CA -0.372 55.910 56.287 -0.009 0.000 0.910 53 K CB 1.647 34.141 32.500 -0.010 0.000 1.088 53 K HN 0.195 nan 8.250 nan 0.000 0.478 54 V N 3.224 123.135 119.914 -0.004 0.000 2.850 54 V HA 0.388 4.507 4.120 -0.001 0.000 0.315 54 V C 0.388 176.481 176.094 -0.002 0.000 1.064 54 V CA -0.318 61.981 62.300 -0.003 0.000 0.979 54 V CB 1.761 33.583 31.823 -0.001 0.000 1.039 54 V HN 0.799 nan 8.190 nan 0.000 0.452 55 R N 2.480 122.979 120.500 -0.001 0.000 1.747 55 R HA 0.429 4.768 4.340 -0.001 0.000 0.136 55 R C 1.024 177.325 176.300 0.000 0.000 2.116 55 R CA 1.007 57.106 56.100 -0.001 0.000 1.739 55 R CB -0.579 29.720 30.300 -0.001 0.000 1.333 55 R HN 0.737 nan 8.270 nan 0.000 0.480 56 S N 0.223 115.923 115.700 0.000 0.000 2.576 56 S HA 0.039 4.508 4.470 -0.001 0.000 0.272 56 S C 0.849 175.450 174.600 0.001 0.000 1.352 56 S CA -0.102 58.098 58.200 0.001 0.000 1.021 56 S CB 0.464 63.664 63.200 0.000 0.000 0.887 56 S HN 0.391 nan 8.310 nan 0.000 0.542 57 R N 1.859 122.360 120.500 0.002 0.000 2.193 57 R HA 0.049 4.389 4.340 -0.001 0.000 0.213 57 R C 1.316 177.617 176.300 0.002 0.000 1.055 57 R CA 0.543 56.644 56.100 0.002 0.000 0.995 57 R CB -0.327 29.974 30.300 0.002 0.000 0.893 57 R HN 0.443 nan 8.270 nan 0.000 0.459 58 L N 0.768 121.992 121.223 0.002 0.000 2.551 58 L HA 0.034 4.373 4.340 -0.001 0.000 0.228 58 L C 0.687 177.558 176.870 0.001 0.000 1.153 58 L CA 0.783 55.624 54.840 0.001 0.000 0.851 58 L CB -0.307 41.753 42.059 0.001 0.000 0.959 58 L HN 0.070 nan 8.230 nan 0.000 0.451 59 I N -0.002 120.569 120.570 0.001 0.000 2.581 59 I HA 0.035 4.204 4.170 -0.001 0.000 0.288 59 I C 1.161 177.278 176.117 0.001 0.000 1.047 59 I CA -0.090 61.211 61.300 0.001 0.000 1.374 59 I CB 0.671 38.671 38.000 -0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.052 125.253 120.200 0.001 0.000 2.545 60 E HA 0.005 4.354 4.350 -0.001 0.000 0.271 60 E C 0.810 177.412 176.600 0.002 0.000 1.508 60 E CA -0.167 56.235 56.400 0.002 0.000 1.774 60 E CB -0.152 29.549 29.700 0.002 0.000 1.460 60 E HN 0.585 nan 8.360 nan 0.000 0.449 61 Q N -0.127 119.674 119.800 0.002 0.000 2.375 61 Q HA -0.433 3.906 4.340 -0.001 0.000 0.443 61 Q C 1.259 177.260 176.000 0.002 0.000 0.608 61 Q CA 2.040 57.844 55.803 0.003 0.000 0.954 61 Q CB -1.353 27.388 28.738 0.005 0.000 2.600 61 Q HN 0.371 nan 8.270 nan 0.000 0.974 62 N N 0.673 119.375 118.700 0.004 0.000 2.144 62 N HA -0.250 4.490 4.740 -0.001 0.000 0.195 62 N C 1.300 176.809 175.510 -0.001 0.000 1.006 62 N CA 2.433 55.485 53.050 0.003 0.000 0.880 62 N CB -0.452 38.039 38.487 0.007 0.000 1.018 62 N HN 0.539 nan 8.380 nan 0.000 0.443 63 S N 0.663 116.363 115.700 -0.000 0.000 2.423 63 S HA -0.132 4.337 4.470 -0.001 0.000 0.238 63 S C 1.411 176.008 174.600 -0.005 0.000 1.028 63 S CA 0.702 58.901 58.200 -0.002 0.000 1.000 63 S CB -0.303 62.897 63.200 -0.000 0.000 0.797 63 S HN 0.525 nan 8.310 nan 0.000 0.487 64 I N 2.671 123.238 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.231 4.170 -0.001 0.000 0.282 64 I C -0.456 175.652 176.117 -0.015 0.000 1.085 64 I CA -0.230 61.064 61.300 -0.010 0.000 1.677 64 I CB -0.206 37.789 38.000 -0.009 0.000 1.460 64 I HN -0.019 nan 8.210 nan 0.000 0.693 65 E N 3.838 124.028 120.200 -0.017 0.000 2.299 65 E HA 0.029 4.378 4.350 -0.001 0.000 0.272 65 E C 0.415 176.994 176.600 -0.035 0.000 1.043 65 E CA 0.159 56.544 56.400 -0.025 0.000 0.895 65 E CB 1.148 30.833 29.700 -0.025 0.000 1.011 65 E HN 0.554 nan 8.360 nan 0.000 0.432 66 K N 2.073 122.447 120.400 -0.043 0.000 2.242 66 K HA 0.218 4.538 4.320 -0.001 0.000 0.200 66 K C 0.778 177.334 176.600 -0.073 0.000 1.050 66 K CA 0.336 56.591 56.287 -0.054 0.000 0.981 66 K CB 0.485 32.953 32.500 -0.053 0.000 0.795 66 K HN 0.386 nan 8.250 nan 0.000 0.477 67 I N 2.622 123.145 120.570 -0.079 0.000 2.312 67 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 67 I C -0.378 175.674 176.117 -0.107 0.000 1.031 67 I CA -0.122 61.114 61.300 -0.106 0.000 1.293 67 I CB 1.023 38.956 38.000 -0.112 0.000 1.403 67 I HN 0.119 nan 8.210 nan 0.000 0.484 68 Q N 5.975 125.708 119.800 -0.112 0.000 2.345 68 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 68 Q C -0.996 174.936 176.000 -0.112 0.000 1.054 68 Q CA -0.887 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.151 31.856 28.738 -0.055 0.000 1.339 68 Q HN 0.547 nan 8.270 nan 0.000 0.447 69 L N 2.680 123.844 121.223 -0.098 0.000 2.350 69 L HA 0.276 4.615 4.340 -0.001 0.000 0.275 69 L C 0.732 177.591 176.870 -0.018 0.000 1.099 69 L CA 0.075 54.858 54.840 -0.095 0.000 0.808 69 L CB 0.746 42.757 42.059 -0.080 0.000 1.149 69 L HN 0.704 nan 8.230 nan 0.000 0.442 70 I N 0.561 121.143 120.570 0.020 0.000 3.339 70 I HA 0.124 4.293 4.170 -0.001 0.000 0.285 70 I C -0.130 176.019 176.117 0.054 0.000 1.201 70 I CA 0.348 61.679 61.300 0.052 0.000 1.434 70 I CB 0.473 38.531 38.000 0.096 0.000 1.152 70 I HN 0.692 nan 8.210 nan 0.000 0.443 71 D N -1.279 119.171 120.400 0.083 0.000 2.728 71 D HA -0.003 4.636 4.640 -0.001 0.000 0.249 71 D C -0.247 176.164 176.300 0.186 0.000 1.225 71 D CA -0.472 53.601 54.000 0.121 0.000 0.748 71 D CB 0.710 41.584 40.800 0.123 0.000 1.326 71 D HN -0.170 nan 8.370 nan 0.000 0.426 72 D N 0.343 120.873 120.400 0.216 0.000 2.332 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.209 72 D C 0.453 176.843 176.300 0.151 0.000 0.988 72 D CA 1.479 55.587 54.000 0.179 0.000 0.912 72 D CB -0.001 40.891 40.800 0.153 0.000 0.899 72 D HN 0.432 nan 8.370 nan 0.000 0.477 73 Y N -1.046 119.363 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.885 4.550 -0.001 0.000 0.246 73 Y C 0.271 176.343 175.900 0.287 0.000 1.146 73 Y CA -0.439 57.776 58.100 0.193 0.000 1.230 73 Y CB 1.141 39.651 38.460 0.083 0.000 1.214 73 Y HN -0.267 nan 8.280 nan 0.000 0.526 74 V N 0.308 120.492 119.914 0.450 0.000 2.711 74 V HA 0.904 5.023 4.120 -0.001 0.000 0.304 74 V C -1.372 174.835 176.094 0.188 0.000 1.097 74 V CA -0.609 61.921 62.300 0.383 0.000 0.906 74 V CB 1.192 33.167 31.823 0.253 0.000 1.015 74 V HN 0.078 nan 8.190 nan 0.000 0.427 75 A N 5.053 127.928 122.820 0.091 0.000 2.435 75 A HA 1.111 5.430 4.320 -0.001 0.000 0.296 75 A C -0.350 177.233 177.584 -0.002 0.000 1.147 75 A CA -0.208 51.734 52.037 -0.159 0.000 0.775 75 A CB 2.086 20.676 19.000 -0.684 0.000 1.340 75 A HN 2.376 nan 8.150 nan 0.000 0.427 76 A N -0.631 122.140 122.820 -0.082 0.000 2.572 76 A HA 0.745 5.065 4.320 -0.001 0.000 0.295 76 A C -1.490 175.974 177.584 -0.201 0.000 1.072 76 A CA -0.331 51.599 52.037 -0.180 0.000 0.691 76 A CB 1.366 20.172 19.000 -0.323 0.000 1.291 76 A HN 2.118 nan 8.150 nan 0.000 0.404 77 V N 0.470 120.240 119.914 -0.239 0.000 2.789 77 V HA 0.859 4.979 4.120 -0.001 0.000 0.311 77 V C -0.293 175.677 176.094 -0.207 0.000 1.073 77 V CA 0.256 62.447 62.300 -0.182 0.000 0.921 77 V CB 2.102 33.840 31.823 -0.142 0.000 1.009 77 V HN 1.316 nan 8.190 nan 0.000 0.426 78 T N 3.543 118.005 114.554 -0.152 0.000 2.930 78 T HA 0.720 5.070 4.350 -0.001 0.000 0.290 78 T C -1.110 173.537 174.700 -0.090 0.000 1.052 78 T CA -0.181 61.839 62.100 -0.134 0.000 1.017 78 T CB 1.715 70.513 68.868 -0.116 0.000 1.137 78 T HN 1.034 nan 8.240 nan 0.000 0.511 79 S N 0.767 116.424 115.700 -0.072 0.000 2.603 79 S HA 0.759 5.229 4.470 -0.001 0.000 0.274 79 S C -0.225 174.359 174.600 -0.027 0.000 1.168 79 S CA 0.544 58.715 58.200 -0.048 0.000 0.963 79 S CB 0.632 63.801 63.200 -0.052 0.000 1.078 79 S HN 1.547 nan 8.310 nan 0.000 0.477 80 G N 3.098 111.889 108.800 -0.015 0.000 2.260 80 G HA2 0.081 4.041 3.960 -0.001 0.000 0.250 80 G HA3 0.081 4.041 3.960 -0.001 0.000 0.250 80 G C -1.752 173.151 174.900 0.005 0.000 1.340 80 G CA -0.938 44.162 45.100 0.001 0.000 1.056 80 G HN 0.750 nan 8.290 nan 0.000 0.471 81 L N 2.134 123.366 121.223 0.015 0.000 2.597 81 L HA 0.099 4.439 4.340 -0.001 0.000 0.271 81 L C 2.431 179.310 176.870 0.015 0.000 1.157 81 L CA 0.948 55.797 54.840 0.015 0.000 0.928 81 L CB 0.211 42.282 42.059 0.021 0.000 1.216 81 L HN 0.810 nan 8.230 nan 0.000 0.481 82 V N 6.005 125.923 119.914 0.007 0.000 2.250 82 V HA -0.373 3.746 4.120 -0.001 0.000 0.250 82 V C 2.340 178.442 176.094 0.014 0.000 1.060 82 V CA 2.456 64.758 62.300 0.004 0.000 1.030 82 V CB -0.129 31.694 31.823 0.000 0.000 0.643 82 V HN 0.968 nan 8.190 nan 0.000 0.445 83 A N -0.381 122.450 122.820 0.018 0.000 1.859 83 A HA -0.319 4.000 4.320 -0.001 0.000 0.217 83 A C 1.926 179.538 177.584 0.046 0.000 1.198 83 A CA 2.487 54.540 52.037 0.027 0.000 0.629 83 A CB -1.243 17.770 19.000 0.022 0.000 0.830 83 A HN 0.673 nan 8.150 nan 0.000 0.446 84 D N -0.193 120.243 120.400 0.059 0.000 2.133 84 D HA -0.072 4.567 4.640 -0.001 0.000 0.195 84 D C 2.185 178.538 176.300 0.088 0.000 0.997 84 D CA 1.647 55.720 54.000 0.121 0.000 0.840 84 D CB -0.366 40.516 40.800 0.136 0.000 0.947 84 D HN 0.466 nan 8.370 nan 0.000 0.452 85 A N 0.582 123.425 122.820 0.040 0.000 1.877 85 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 85 A C 2.142 179.731 177.584 0.007 0.000 1.186 85 A CA 1.763 53.803 52.037 0.005 0.000 0.620 85 A CB -0.549 18.444 19.000 -0.012 0.000 0.822 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 R N -0.427 120.084 120.500 0.017 0.000 2.103 86 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 86 R C 2.107 178.430 176.300 0.038 0.000 1.132 86 R CA 2.176 58.289 56.100 0.022 0.000 0.925 86 R CB -0.805 29.509 30.300 0.023 0.000 0.842 86 R HN 0.338 nan 8.270 nan 0.000 0.430 87 V N 0.972 120.918 119.914 0.053 0.000 2.380 87 V HA -0.213 3.906 4.120 -0.001 0.000 0.251 87 V C 2.119 178.248 176.094 0.059 0.000 1.063 87 V CA 1.945 64.289 62.300 0.072 0.000 1.055 87 V CB -0.342 31.542 31.823 0.103 0.000 0.657 87 V HN 0.420 nan 8.190 nan 0.000 0.455 88 L N -0.622 120.595 121.223 -0.009 0.000 2.217 88 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 88 L C 2.321 179.240 176.870 0.081 0.000 1.107 88 L CA 1.775 56.568 54.840 -0.079 0.000 0.783 88 L CB -0.349 41.579 42.059 -0.218 0.000 0.919 88 L HN 0.233 nan 8.230 nan 0.000 0.442 89 V N -0.736 119.219 119.914 0.070 0.000 2.244 89 V HA -0.262 3.857 4.120 -0.001 0.000 0.244 89 V C 2.177 178.329 176.094 0.097 0.000 1.042 89 V CA 1.874 64.228 62.300 0.090 0.000 1.006 89 V CB -0.555 31.293 31.823 0.041 0.000 0.641 89 V HN 0.387 nan 8.190 nan 0.000 0.446 90 D N -0.503 119.945 120.400 0.080 0.000 2.158 90 D HA -0.212 4.427 4.640 -0.001 0.000 0.197 90 D C 1.896 178.236 176.300 0.067 0.000 0.995 90 D CA 1.450 55.488 54.000 0.064 0.000 0.846 90 D CB -0.266 40.572 40.800 0.062 0.000 0.941 90 D HN 0.454 nan 8.370 nan 0.000 0.456 91 F N 1.706 121.650 119.950 -0.011 0.000 2.069 91 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 91 F C 2.232 178.020 175.800 -0.020 0.000 1.113 91 F CA 1.862 59.850 58.000 -0.020 0.000 1.214 91 F CB -0.371 38.598 39.000 -0.052 0.000 0.978 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.584 123.404 122.820 -0.001 0.000 1.940 92 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 92 A C 2.336 179.832 177.584 -0.146 0.000 1.176 92 A CA 1.786 53.765 52.037 -0.097 0.000 0.631 92 A CB -0.799 18.262 19.000 0.101 0.000 0.814 92 A HN 0.489 nan 8.150 nan 0.000 0.446 93 R N -0.258 120.200 120.500 -0.069 0.000 2.082 93 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 93 R C 2.299 178.535 176.300 -0.106 0.000 1.136 93 R CA 1.958 58.024 56.100 -0.057 0.000 0.935 93 R CB -0.705 29.585 30.300 -0.018 0.000 0.842 93 R HN 0.821 nan 8.270 nan 0.000 0.430 94 I N -1.860 118.621 120.570 -0.147 0.000 2.315 94 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 94 I C 2.315 178.297 176.117 -0.225 0.000 1.117 94 I CA 1.744 62.951 61.300 -0.155 0.000 1.404 94 I CB -0.377 37.540 38.000 -0.138 0.000 1.071 94 I HN 0.020 nan 8.210 nan 0.000 0.419 95 S N 1.222 116.686 115.700 -0.393 0.000 2.383 95 S HA -0.132 4.338 4.470 -0.001 0.000 0.229 95 S C 2.216 176.681 174.600 -0.226 0.000 1.030 95 S CA 1.418 59.371 58.200 -0.413 0.000 1.002 95 S CB -0.470 62.327 63.200 -0.671 0.000 0.829 95 S HN 0.710 nan 8.310 nan 0.000 0.467 96 A N 1.264 123.975 122.820 -0.181 0.000 1.858 96 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 96 A C 2.217 179.756 177.584 -0.076 0.000 1.190 96 A CA 1.513 53.483 52.037 -0.111 0.000 0.617 96 A CB -0.857 18.098 19.000 -0.075 0.000 0.827 96 A HN 0.529 nan 8.150 nan 0.000 0.443 97 Q N -0.077 119.680 119.800 -0.071 0.000 2.112 97 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 97 Q C 2.179 178.155 176.000 -0.040 0.000 0.987 97 Q CA 2.049 57.824 55.803 -0.046 0.000 0.858 97 Q CB -0.638 28.073 28.738 -0.045 0.000 0.905 97 Q HN 0.826 nan 8.270 nan 0.000 0.420 98 Q N 0.268 120.032 119.800 -0.060 0.000 2.045 98 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 98 Q C 2.095 178.098 176.000 0.005 0.000 0.991 98 Q CA 1.657 57.437 55.803 -0.039 0.000 0.851 98 Q CB -0.196 28.505 28.738 -0.062 0.000 0.911 98 Q HN 0.488 nan 8.270 nan 0.000 0.418 99 E N 0.892 121.097 120.200 0.008 0.000 2.110 99 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 99 E C 1.721 178.383 176.600 0.103 0.000 0.988 99 E CA 1.083 57.534 56.400 0.086 0.000 0.804 99 E CB 0.176 29.876 29.700 0.001 0.000 0.745 99 E HN 0.191 nan 8.360 nan 0.000 0.458 100 K N 0.018 120.435 120.400 0.030 0.000 2.026 100 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 100 K C 2.187 178.803 176.600 0.027 0.000 1.048 100 K CA 1.350 57.650 56.287 0.021 0.000 0.929 100 K CB -0.319 32.177 32.500 -0.006 0.000 0.713 100 K HN 0.089 nan 8.250 nan 0.000 0.439 101 V N 1.475 121.395 119.914 0.010 0.000 2.759 101 V HA -0.212 3.908 4.120 -0.001 0.000 0.256 101 V C 2.427 178.505 176.094 -0.027 0.000 1.080 101 V CA 2.384 64.679 62.300 -0.008 0.000 1.101 101 V CB -0.253 31.559 31.823 -0.018 0.000 0.698 101 V HN 0.583 nan 8.190 nan 0.000 0.477 102 T N -2.323 112.215 114.554 -0.026 0.000 2.925 102 T HA -0.097 4.252 4.350 -0.001 0.000 0.245 102 T C 1.711 176.289 174.700 -0.205 0.000 1.025 102 T CA 1.323 63.335 62.100 -0.145 0.000 1.149 102 T CB -0.464 68.264 68.868 -0.232 0.000 0.866 102 T HN 0.475 nan 8.240 nan 0.000 0.437 103 Y N 1.246 121.525 120.300 -0.034 0.000 2.517 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.283 178.163 175.900 -0.034 0.000 1.125 103 Y CA 0.293 58.373 58.100 -0.033 0.000 1.283 103 Y CB -0.039 38.398 38.460 -0.037 0.000 1.042 103 Y HN 0.545 nan 8.280 nan 0.000 0.547 104 G N -0.269 108.591 108.800 0.100 0.000 2.199 104 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 104 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 104 G C 0.248 175.163 174.900 0.025 0.000 0.982 104 G CA 0.315 45.441 45.100 0.042 0.000 0.632 104 G HN 0.441 nan 8.290 nan 0.000 0.529 105 S N -1.169 114.554 115.700 0.039 0.000 2.570 105 S HA 0.471 4.940 4.470 -0.001 0.000 0.286 105 S C -1.017 173.557 174.600 -0.044 0.000 1.143 105 S CA -0.248 57.939 58.200 -0.021 0.000 0.921 105 S CB 1.052 64.228 63.200 -0.038 0.000 1.108 105 S HN 1.545 nan 8.310 nan 0.000 0.456 106 L N 7.275 128.454 121.223 -0.073 0.000 2.415 106 L HA 0.410 4.750 4.340 -0.001 0.000 0.269 106 L C 1.189 177.998 176.870 -0.102 0.000 1.244 106 L CA 0.550 55.336 54.840 -0.090 0.000 1.113 106 L CB -0.041 41.972 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.280 124.123 119.914 -0.117 0.000 2.307 107 V HA -0.029 4.090 4.120 -0.001 0.000 0.245 107 V C 0.904 176.946 176.094 -0.086 0.000 1.045 107 V CA 1.348 63.586 62.300 -0.103 0.000 1.024 107 V CB -0.108 31.646 31.823 -0.114 0.000 0.651 107 V HN 0.910 nan 8.190 nan 0.000 0.449 108 N N 0.061 118.698 118.700 -0.106 0.000 2.479 108 N HA 0.224 4.964 4.740 -0.001 0.000 0.261 108 N C 0.438 175.892 175.510 -0.093 0.000 0.979 108 N CA -0.135 52.868 53.050 -0.079 0.000 0.930 108 N CB 1.381 39.817 38.487 -0.085 0.000 1.172 108 N HN 0.459 nan 8.380 nan 0.000 0.499 109 I N 2.720 123.263 120.570 -0.044 0.000 2.394 109 I HA -0.169 4.000 4.170 -0.001 0.000 0.251 109 I C 1.916 177.906 176.117 -0.211 0.000 1.136 109 I CA 1.285 62.545 61.300 -0.066 0.000 1.425 109 I CB 0.167 38.205 38.000 0.062 0.000 1.079 109 I HN 0.692 nan 8.210 nan 0.000 0.425 110 E N 1.040 121.105 120.200 -0.226 0.000 2.114 110 E HA -0.347 4.002 4.350 -0.001 0.000 0.199 110 E C 1.934 178.261 176.600 -0.456 0.000 1.008 110 E CA 1.778 57.831 56.400 -0.580 0.000 0.810 110 E CB -0.351 29.186 29.700 -0.272 0.000 0.739 110 E HN 0.597 nan 8.360 nan 0.000 0.456 111 N N 0.343 118.878 118.700 -0.275 0.000 2.120 111 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 111 N C 2.156 177.517 175.510 -0.248 0.000 1.024 111 N CA 1.137 54.051 53.050 -0.226 0.000 0.852 111 N CB -0.147 38.232 38.487 -0.180 0.000 1.003 111 N HN 0.215 nan 8.380 nan 0.000 0.424 112 L N 1.246 122.304 121.223 -0.275 0.000 2.012 112 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 112 L C 2.360 178.978 176.870 -0.419 0.000 1.073 112 L CA 1.443 56.102 54.840 -0.302 0.000 0.748 112 L CB -1.089 40.793 42.059 -0.295 0.000 0.891 112 L HN 0.002 nan 8.230 nan 0.000 0.431 113 V N -0.490 119.071 119.914 -0.589 0.000 2.343 113 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 113 V C 2.669 178.561 176.094 -0.337 0.000 1.051 113 V CA 2.170 64.063 62.300 -0.677 0.000 1.036 113 V CB -0.410 31.000 31.823 -0.689 0.000 0.654 113 V HN 0.614 nan 8.190 nan 0.000 0.451 114 K N -0.456 119.770 120.400 -0.290 0.000 2.044 114 K HA -0.268 4.052 4.320 -0.001 0.000 0.210 114 K C 2.410 178.964 176.600 -0.077 0.000 1.049 114 K CA 2.208 58.400 56.287 -0.157 0.000 0.927 114 K CB -0.327 32.087 32.500 -0.143 0.000 0.713 114 K HN 0.440 nan 8.250 nan 0.000 0.443 115 R N 0.757 121.216 120.500 -0.068 0.000 2.080 115 R HA -0.137 4.202 4.340 -0.001 0.000 0.236 115 R C 2.267 178.655 176.300 0.147 0.000 1.137 115 R CA 1.492 57.621 56.100 0.047 0.000 0.943 115 R CB -0.499 29.830 30.300 0.048 0.000 0.846 115 R HN 0.096 nan 8.270 nan 0.000 0.431 116 V N 0.783 120.781 119.914 0.139 0.000 2.490 116 V HA -0.192 3.927 4.120 -0.001 0.000 0.250 116 V C 2.137 178.230 176.094 -0.002 0.000 1.061 116 V CA 2.083 64.486 62.300 0.170 0.000 1.064 116 V CB -0.371 31.550 31.823 0.163 0.000 0.670 116 V HN 0.546 nan 8.190 nan 0.000 0.461 117 A N -0.353 122.467 122.820 -0.001 0.000 1.877 117 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 117 A C 1.958 179.547 177.584 0.009 0.000 1.186 117 A CA 1.981 54.023 52.037 0.008 0.000 0.620 117 A CB -0.809 18.196 19.000 0.009 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.693 119.717 120.400 0.017 0.000 2.149 118 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 118 D C 2.075 178.402 176.300 0.045 0.000 0.990 118 D CA 1.124 55.148 54.000 0.040 0.000 0.839 118 D CB -0.317 40.511 40.800 0.048 0.000 0.948 118 D HN 0.340 nan 8.370 nan 0.000 0.460 119 Q N 0.018 119.800 119.800 -0.030 0.000 2.045 119 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 119 Q C 2.270 178.298 176.000 0.046 0.000 0.991 119 Q CA 1.195 56.932 55.803 -0.111 0.000 0.851 119 Q CB -0.274 28.127 28.738 -0.563 0.000 0.911 119 Q HN 0.395 nan 8.270 nan 0.000 0.418 120 M N -0.001 119.574 119.600 -0.041 0.000 2.175 120 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 120 M C 2.185 178.597 176.300 0.187 0.000 1.063 120 M CA 1.308 56.656 55.300 0.079 0.000 1.119 120 M CB -0.348 32.247 32.600 -0.009 0.000 1.377 120 M HN 0.094 nan 8.290 nan 0.000 0.415 121 Q N 1.087 120.963 119.800 0.126 0.000 2.170 121 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 121 Q C 1.748 177.836 176.000 0.147 0.000 0.976 121 Q CA 1.738 57.607 55.803 0.110 0.000 0.858 121 Q CB -0.190 28.591 28.738 0.071 0.000 0.907 121 Q HN 0.622 nan 8.270 nan 0.000 0.433 122 Q N -0.820 119.121 119.800 0.234 0.000 2.061 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.583 177.732 176.000 0.249 0.000 0.984 122 Q CA 1.529 57.499 55.803 0.279 0.000 0.846 122 Q CB -0.148 28.769 28.738 0.298 0.000 0.902 122 Q HN 0.480 nan 8.270 nan 0.000 0.421 123 Y N -0.153 120.221 120.300 0.123 0.000 2.680 123 Y HA -0.078 4.471 4.550 -0.001 0.000 0.303 123 Y C 2.155 178.056 175.900 0.001 0.000 1.166 123 Y CA 0.797 58.935 58.100 0.063 0.000 1.344 123 Y CB -0.256 38.211 38.460 0.011 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.428 114.198 114.554 0.119 0.000 3.023 124 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 124 T C 1.685 176.319 174.700 -0.110 0.000 1.093 124 T CA 1.556 63.656 62.100 -0.000 0.000 1.129 124 T CB -0.020 68.846 68.868 -0.003 0.000 0.899 124 T HN 0.635 nan 8.240 nan 0.000 0.491 125 Q N -1.335 118.370 119.800 -0.159 0.000 2.215 125 Q HA 0.129 4.468 4.340 -0.001 0.000 0.257 125 Q C 0.118 175.912 176.000 -0.344 0.000 0.792 125 Q CA -0.177 55.451 55.803 -0.291 0.000 0.958 125 Q CB -0.124 28.394 28.738 -0.366 0.000 1.158 125 Q HN 0.352 nan 8.270 nan 0.000 0.490 126 Y N 3.133 123.369 120.300 -0.107 0.000 3.180 126 Y HA 0.256 4.806 4.550 -0.001 0.000 0.386 126 Y C 1.616 177.443 175.900 -0.121 0.000 1.054 126 Y CA 0.986 59.010 58.100 -0.128 0.000 2.020 126 Y CB -0.627 37.722 38.460 -0.185 0.000 2.171 126 Y HN 0.460 nan 8.280 nan 0.000 0.415 127 G N 0.878 109.672 108.800 -0.010 0.000 2.685 127 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.329 127 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.329 127 G C 1.207 176.101 174.900 -0.011 0.000 1.271 127 G CA -0.037 45.057 45.100 -0.011 0.000 1.003 127 G HN 0.862 nan 8.290 nan 0.000 0.549 128 G N -0.277 108.518 108.800 -0.009 0.000 2.641 128 G HA2 0.497 4.457 3.960 -0.001 0.000 0.278 128 G HA3 0.497 4.457 3.960 -0.001 0.000 0.278 128 G C -0.176 174.712 174.900 -0.019 0.000 0.655 128 G CA 1.309 46.401 45.100 -0.013 0.000 2.105 128 G HN 1.807 nan 8.290 nan 0.000 0.558 129 V N 1.609 121.519 119.914 -0.008 0.000 2.915 129 V HA 0.361 4.480 4.120 -0.001 0.000 0.273 129 V C -0.305 175.821 176.094 0.053 0.000 1.538 129 V CA -1.220 61.091 62.300 0.019 0.000 0.946 129 V CB 1.724 33.534 31.823 -0.022 0.000 1.183 129 V HN 0.719 nan 8.190 nan 0.000 0.446 130 R N 6.480 127.000 120.500 0.034 0.000 2.438 130 R HA 0.491 4.830 4.340 -0.001 0.000 0.287 130 R C -2.348 173.929 176.300 -0.040 0.000 1.077 130 R CA -0.983 55.117 56.100 0.001 0.000 1.034 130 R CB 1.242 31.526 30.300 -0.026 0.000 0.993 130 R HN 0.544 nan 8.270 nan 0.000 0.459 131 P HA -0.049 nan 4.420 nan 0.000 0.271 131 P C -1.185 175.994 177.300 -0.201 0.000 1.244 131 P CA 0.066 63.133 63.100 -0.055 0.000 0.793 131 P CB 0.258 31.973 31.700 0.024 0.000 0.984 132 Y N -0.067 120.167 120.300 -0.110 0.000 2.531 132 Y HA 0.312 4.861 4.550 -0.001 0.000 0.347 132 Y C 1.672 177.539 175.900 -0.055 0.000 1.024 132 Y CA 0.305 58.331 58.100 -0.124 0.000 1.306 132 Y CB -0.296 38.057 38.460 -0.179 0.000 1.149 132 Y HN 0.340 nan 8.280 nan 0.000 0.527 133 G N 3.549 112.393 108.800 0.072 0.000 3.101 133 G HA2 0.406 4.366 3.960 -0.001 0.000 0.272 133 G HA3 0.406 4.366 3.960 -0.001 0.000 0.272 133 G C -0.879 174.056 174.900 0.059 0.000 0.801 133 G CA -0.054 45.081 45.100 0.059 0.000 1.978 133 G HN 0.548 nan 8.290 nan 0.000 0.591 134 V N -0.269 119.683 119.914 0.064 0.000 3.167 134 V HA 0.820 4.939 4.120 -0.001 0.000 0.293 134 V C -1.142 174.962 176.094 0.016 0.000 1.379 134 V CA -0.653 61.666 62.300 0.032 0.000 1.019 134 V CB 2.105 33.944 31.823 0.027 0.000 1.115 134 V HN 0.344 nan 8.190 nan 0.000 0.442 135 S N 4.166 119.860 115.700 -0.011 0.000 2.570 135 S HA 1.015 5.484 4.470 -0.001 0.000 0.286 135 S C -1.384 173.171 174.600 -0.076 0.000 1.099 135 S CA -0.574 57.612 58.200 -0.023 0.000 0.913 135 S CB 1.627 64.817 63.200 -0.016 0.000 1.085 135 S HN 1.307 nan 8.310 nan 0.000 0.480 136 L N 0.315 121.470 121.223 -0.114 0.000 2.720 136 L HA 0.770 5.109 4.340 -0.001 0.000 0.261 136 L C -1.061 175.627 176.870 -0.304 0.000 1.046 136 L CA -1.022 53.673 54.840 -0.242 0.000 0.886 136 L CB 0.609 42.461 42.059 -0.345 0.000 1.493 136 L HN 0.749 nan 8.230 nan 0.000 0.407 137 I N -1.810 118.517 120.570 -0.406 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.561 174.291 176.117 -0.441 0.000 1.066 137 I CA -0.529 60.591 61.300 -0.300 0.000 1.053 137 I CB 2.205 40.107 38.000 -0.164 0.000 1.241 137 I HN 0.443 nan 8.210 nan 0.000 0.421 138 F N 4.202 124.217 119.950 0.109 0.000 2.443 138 F HA 0.859 5.385 4.527 -0.001 0.000 0.335 138 F C 0.451 176.349 175.800 0.163 0.000 1.104 138 F CA -0.551 57.525 58.000 0.127 0.000 1.013 138 F CB 2.089 41.177 39.000 0.147 0.000 1.136 138 F HN 0.726 nan 8.300 nan 0.000 0.470 139 A N 1.677 124.679 122.820 0.303 0.000 2.486 139 A HA 0.955 5.274 4.320 -0.001 0.000 0.300 139 A C -0.442 177.342 177.584 0.333 0.000 1.048 139 A CA -0.136 52.054 52.037 0.254 0.000 0.696 139 A CB 1.658 20.767 19.000 0.182 0.000 1.278 139 A HN 1.256 nan 8.150 nan 0.000 0.405 140 G N -0.152 108.785 108.800 0.229 0.000 2.313 140 G HA2 0.489 4.448 3.960 -0.001 0.000 0.296 140 G HA3 0.489 4.448 3.960 -0.001 0.000 0.296 140 G C -1.782 173.166 174.900 0.080 0.000 1.356 140 G CA -0.130 45.086 45.100 0.194 0.000 0.833 140 G HN 1.483 nan 8.290 nan 0.000 0.552 141 I N 1.570 122.179 120.570 0.064 0.000 2.406 141 I HA 0.562 4.731 4.170 -0.001 0.000 0.290 141 I C -1.091 175.079 176.117 0.088 0.000 0.999 141 I CA -0.658 60.668 61.300 0.044 0.000 1.124 141 I CB 1.406 39.403 38.000 -0.004 0.000 1.289 141 I HN 0.843 nan 8.210 nan 0.000 0.441 142 D N 5.358 125.792 120.400 0.056 0.000 2.666 142 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 142 D C 0.488 176.791 176.300 0.005 0.000 1.143 142 D CA -0.239 53.778 54.000 0.028 0.000 1.096 142 D CB 0.575 41.394 40.800 0.032 0.000 1.260 142 D HN 0.464 nan 8.370 nan 0.000 0.633 143 Q N -0.670 119.120 119.800 -0.016 0.000 2.181 143 Q HA -0.030 4.309 4.340 -0.001 0.000 0.205 143 Q C 1.715 177.711 176.000 -0.007 0.000 0.980 143 Q CA 1.714 57.505 55.803 -0.021 0.000 0.862 143 Q CB -0.368 28.349 28.738 -0.034 0.000 0.905 143 Q HN 0.611 nan 8.270 nan 0.000 0.429 144 I N -1.307 119.265 120.570 0.003 0.000 2.716 144 I HA 0.169 4.339 4.170 -0.001 0.000 0.259 144 I C 1.196 177.317 176.117 0.006 0.000 1.172 144 I CA 0.576 61.881 61.300 0.009 0.000 1.478 144 I CB 0.021 38.035 38.000 0.022 0.000 1.104 144 I HN 0.332 nan 8.210 nan 0.000 0.439 145 G N 0.348 109.153 108.800 0.009 0.000 2.293 145 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.282 145 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.282 145 G C -3.093 171.801 174.900 -0.010 0.000 1.299 145 G CA -1.092 44.006 45.100 -0.005 0.000 1.018 145 G HN -0.212 nan 8.290 nan 0.000 0.478 146 P HA 0.414 nan 4.420 nan 0.000 0.267 146 P C -0.414 176.854 177.300 -0.054 0.000 1.205 146 P CA 0.276 63.330 63.100 -0.077 0.000 0.765 146 P CB 0.481 32.086 31.700 -0.158 0.000 0.828 147 R N 2.385 122.874 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.053 4.340 -0.001 0.000 0.277 147 R C -1.397 174.869 176.300 -0.058 0.000 0.987 147 R CA -1.113 54.962 56.100 -0.042 0.000 0.901 147 R CB 1.956 32.336 30.300 0.132 0.000 1.207 147 R HN 0.297 nan 8.270 nan 0.000 0.463 148 L N 2.670 123.725 121.223 -0.280 0.000 2.406 148 L HA 0.587 4.927 4.340 -0.001 0.000 0.272 148 L C -1.811 174.826 176.870 -0.389 0.000 0.980 148 L CA -0.311 54.419 54.840 -0.182 0.000 0.831 148 L CB 1.284 43.275 42.059 -0.114 0.000 1.253 148 L HN 0.521 nan 8.230 nan 0.000 0.406 149 F N 2.751 122.813 119.950 0.186 0.000 2.603 149 F HA 0.669 5.196 4.527 -0.001 0.000 0.317 149 F C -0.413 175.505 175.800 0.197 0.000 1.066 149 F CA -0.619 57.527 58.000 0.244 0.000 0.941 149 F CB 2.077 41.228 39.000 0.251 0.000 1.291 149 F HN 0.584 nan 8.300 nan 0.000 0.472 150 D N 0.069 120.719 120.400 0.416 0.000 2.547 150 D HA 0.528 5.168 4.640 -0.001 0.000 0.231 150 D C -1.562 174.890 176.300 0.252 0.000 1.099 150 D CA -0.491 53.626 54.000 0.195 0.000 0.901 150 D CB 1.861 42.650 40.800 -0.019 0.000 1.478 150 D HN 0.638 nan 8.370 nan 0.000 0.471 151 C N 2.078 121.468 119.300 0.150 0.000 2.782 151 C HA 0.570 5.029 4.460 -0.001 0.000 0.328 151 C C -1.452 173.585 174.990 0.080 0.000 1.145 151 C CA -0.430 58.680 59.018 0.152 0.000 1.358 151 C CB 0.975 28.850 27.740 0.225 0.000 1.841 151 C HN 0.787 nan 8.230 nan 0.000 0.477 152 D N 4.133 124.579 120.400 0.077 0.000 2.442 152 D HA 0.466 5.106 4.640 -0.001 0.000 0.254 152 D C -2.288 174.044 176.300 0.054 0.000 1.069 152 D CA -1.740 52.293 54.000 0.054 0.000 1.017 152 D CB 0.849 41.682 40.800 0.055 0.000 1.172 152 D HN 0.194 nan 8.370 nan 0.000 0.561 153 P HA -0.025 nan 4.420 nan 0.000 0.223 153 P C 0.933 178.270 177.300 0.063 0.000 1.144 153 P CA 1.875 65.014 63.100 0.065 0.000 0.783 153 P CB 0.055 31.792 31.700 0.062 0.000 0.771 154 A N -1.060 121.789 122.820 0.048 0.000 2.167 154 A HA 0.353 4.672 4.320 -0.001 0.000 0.214 154 A C 1.791 179.404 177.584 0.048 0.000 1.151 154 A CA 1.067 53.127 52.037 0.039 0.000 0.735 154 A CB -1.154 17.862 19.000 0.027 0.000 0.802 154 A HN 0.255 nan 8.150 nan 0.000 0.467 155 G N -1.688 107.145 108.800 0.056 0.000 2.157 155 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.239 155 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.239 155 G C 0.327 175.261 174.900 0.058 0.000 0.982 155 G CA 0.317 45.450 45.100 0.055 0.000 0.650 155 G HN 0.638 nan 8.290 nan 0.000 0.527 156 T N 1.138 115.730 114.554 0.064 0.000 2.884 156 T HA 0.552 4.901 4.350 -0.001 0.000 0.298 156 T C 0.282 175.044 174.700 0.104 0.000 0.998 156 T CA 0.540 62.683 62.100 0.072 0.000 1.124 156 T CB 1.989 70.897 68.868 0.067 0.000 0.931 156 T HN 0.777 nan 8.240 nan 0.000 0.531 157 I N 2.591 123.229 120.570 0.113 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.575 174.665 176.117 0.204 0.000 1.066 157 I CA -0.876 60.527 61.300 0.172 0.000 1.053 157 I CB 1.909 39.977 38.000 0.114 0.000 1.241 157 I HN 0.639 nan 8.210 nan 0.000 0.421 158 N N 4.556 123.443 118.700 0.312 0.000 2.331 158 N HA 0.332 5.071 4.740 -0.001 0.000 0.280 158 N C -1.847 173.816 175.510 0.255 0.000 1.155 158 N CA -0.840 52.332 53.050 0.203 0.000 0.822 158 N CB 1.942 40.421 38.487 -0.014 0.000 1.619 158 N HN 0.588 nan 8.380 nan 0.000 0.476 159 E N 1.057 121.237 120.200 -0.033 0.000 2.216 159 E HA 0.355 4.704 4.350 -0.001 0.000 0.279 159 E C -1.243 175.139 176.600 -0.362 0.000 0.997 159 E CA -0.350 55.839 56.400 -0.352 0.000 0.817 159 E CB 0.708 30.084 29.700 -0.540 0.000 1.096 159 E HN 0.427 nan 8.360 nan 0.000 0.393 160 Y N 2.321 122.450 120.300 -0.284 0.000 2.650 160 Y HA 0.291 4.841 4.550 -0.001 0.000 0.331 160 Y C 0.866 176.635 175.900 -0.218 0.000 1.082 160 Y CA -0.897 57.082 58.100 -0.202 0.000 1.171 160 Y CB 1.152 39.511 38.460 -0.167 0.000 1.326 160 Y HN 0.494 nan 8.280 nan 0.000 0.513 161 K N 0.500 120.880 120.400 -0.033 0.000 2.335 161 K HA 0.650 4.969 4.320 -0.001 0.000 0.195 161 K C -0.856 175.569 176.600 -0.292 0.000 1.058 161 K CA 0.719 56.927 56.287 -0.132 0.000 0.988 161 K CB 0.679 33.100 32.500 -0.131 0.000 0.880 161 K HN 0.672 nan 8.250 nan 0.000 0.513 162 A N -0.990 121.671 122.820 -0.265 0.000 2.590 162 A HA 0.542 4.861 4.320 -0.001 0.000 0.296 162 A C -0.897 176.564 177.584 -0.205 0.000 1.050 162 A CA -0.254 51.590 52.037 -0.321 0.000 0.697 162 A CB 1.072 19.665 19.000 -0.679 0.000 1.277 162 A HN 0.017 nan 8.150 nan 0.000 0.411 163 T N -0.929 113.471 114.554 -0.258 0.000 2.686 163 T HA 0.861 5.210 4.350 -0.001 0.000 0.308 163 T C -1.183 173.349 174.700 -0.279 0.000 1.667 163 T CA 0.680 62.568 62.100 -0.355 0.000 0.987 163 T CB 1.061 69.364 68.868 -0.941 0.000 1.652 163 T HN 2.600 nan 8.240 nan 0.000 0.496 164 A N 0.756 123.419 122.820 -0.262 0.000 2.583 164 A HA 0.980 5.300 4.320 -0.001 0.000 0.289 164 A C -1.699 175.783 177.584 -0.170 0.000 1.151 164 A CA -0.601 51.327 52.037 -0.183 0.000 0.695 164 A CB 1.546 20.472 19.000 -0.124 0.000 1.290 164 A HN 1.131 nan 8.150 nan 0.000 0.419 165 I N -2.175 118.321 120.570 -0.124 0.000 3.021 165 I HA 0.676 4.845 4.170 -0.001 0.000 0.305 165 I C 0.379 176.454 176.117 -0.071 0.000 1.434 165 I CA 1.224 62.466 61.300 -0.098 0.000 0.969 165 I CB 1.870 39.801 38.000 -0.114 0.000 1.328 165 I HN 2.313 nan 8.210 nan 0.000 0.486 166 G N 2.149 110.918 108.800 -0.051 0.000 2.445 166 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.212 166 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.212 166 G C 0.430 175.315 174.900 -0.024 0.000 1.217 166 G CA 0.479 45.556 45.100 -0.038 0.000 1.002 166 G HN 1.113 nan 8.290 nan 0.000 0.574 167 S N -0.131 115.556 115.700 -0.020 0.000 2.361 167 S HA 0.106 4.575 4.470 -0.001 0.000 0.214 167 S C 2.231 176.826 174.600 -0.008 0.000 1.034 167 S CA 2.401 60.594 58.200 -0.011 0.000 1.025 167 S CB -0.992 62.202 63.200 -0.010 0.000 0.996 167 S HN 2.083 nan 8.310 nan 0.000 0.422 168 G N 1.330 110.123 108.800 -0.012 0.000 3.414 168 G HA2 0.112 4.072 3.960 -0.001 0.000 0.258 168 G HA3 0.112 4.072 3.960 -0.001 0.000 0.258 168 G C 0.829 175.723 174.900 -0.009 0.000 1.348 168 G CA -0.099 44.998 45.100 -0.005 0.000 1.319 168 G HN 0.586 nan 8.290 nan 0.000 0.555 169 K N 0.537 120.929 120.400 -0.014 0.000 1.978 169 K HA -0.140 4.179 4.320 -0.001 0.000 0.214 169 K C 1.829 178.428 176.600 -0.002 0.000 1.049 169 K CA 1.669 57.943 56.287 -0.022 0.000 0.939 169 K CB -0.161 32.323 32.500 -0.026 0.000 0.721 169 K HN 0.225 nan 8.250 nan 0.000 0.441 170 D N 0.447 120.854 120.400 0.011 0.000 2.157 170 D HA -0.253 4.387 4.640 -0.001 0.000 0.191 170 D C 1.803 178.125 176.300 0.036 0.000 1.004 170 D CA 1.655 55.670 54.000 0.024 0.000 0.854 170 D CB -0.179 40.636 40.800 0.026 0.000 0.936 170 D HN 0.449 nan 8.370 nan 0.000 0.446 171 A N 1.098 123.940 122.820 0.037 0.000 1.828 171 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 171 A C 2.483 180.118 177.584 0.085 0.000 1.203 171 A CA 1.655 53.727 52.037 0.058 0.000 0.614 171 A CB -1.162 17.869 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.396 119.550 119.914 0.053 0.000 2.324 172 V HA -0.214 3.906 4.120 -0.001 0.000 0.250 172 V C 2.393 178.519 176.094 0.053 0.000 1.060 172 V CA 2.593 64.914 62.300 0.036 0.000 1.042 172 V CB -0.416 31.382 31.823 -0.041 0.000 0.650 172 V HN 0.383 nan 8.190 nan 0.000 0.450 173 V N -0.154 119.779 119.914 0.030 0.000 2.332 173 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 173 V C 2.627 178.774 176.094 0.087 0.000 1.055 173 V CA 2.857 65.176 62.300 0.032 0.000 1.038 173 V CB -0.294 31.537 31.823 0.013 0.000 0.651 173 V HN 0.745 nan 8.190 nan 0.000 0.450 174 S N -0.204 115.557 115.700 0.103 0.000 2.368 174 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 174 S C 1.696 176.402 174.600 0.176 0.000 1.029 174 S CA 1.689 59.956 58.200 0.111 0.000 0.988 174 S CB -0.519 62.730 63.200 0.081 0.000 0.838 174 S HN 0.715 nan 8.310 nan 0.000 0.462 175 F N 2.916 122.882 119.950 0.026 0.000 2.069 175 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 175 F C 1.815 177.648 175.800 0.056 0.000 1.113 175 F CA 1.130 59.151 58.000 0.035 0.000 1.214 175 F CB -0.721 38.295 39.000 0.028 0.000 0.978 175 F HN 0.071 nan 8.300 nan 0.000 0.474 176 L N 0.567 122.051 121.223 0.435 0.000 1.994 176 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 176 L C 2.485 179.515 176.870 0.266 0.000 1.071 176 L CA 2.148 57.175 54.840 0.312 0.000 0.745 176 L CB -1.938 40.188 42.059 0.111 0.000 0.892 176 L HN 0.238 nan 8.230 nan 0.000 0.431 177 E N 0.074 120.379 120.200 0.174 0.000 2.208 177 E HA -0.273 4.077 4.350 -0.001 0.000 0.202 177 E C 2.345 179.027 176.600 0.136 0.000 1.014 177 E CA 1.840 58.318 56.400 0.129 0.000 0.819 177 E CB -0.039 29.717 29.700 0.094 0.000 0.735 177 E HN 0.391 nan 8.360 nan 0.000 0.469 178 R N -0.205 120.382 120.500 0.144 0.000 2.051 178 R HA 0.083 4.423 4.340 -0.001 0.000 0.218 178 R C 1.381 177.751 176.300 0.116 0.000 1.188 178 R CA 1.027 57.181 56.100 0.090 0.000 0.992 178 R CB -0.044 30.263 30.300 0.011 0.000 0.883 178 R HN 0.090 nan 8.270 nan 0.000 0.444 179 E N 0.273 120.580 120.200 0.177 0.000 2.403 179 E HA -0.051 4.298 4.350 -0.001 0.000 0.188 179 E C -0.917 175.833 176.600 0.250 0.000 1.056 179 E CA -0.316 56.205 56.400 0.201 0.000 0.892 179 E CB 0.234 30.074 29.700 0.233 0.000 1.049 179 E HN 0.241 nan 8.360 nan 0.000 0.465 180 Y N 2.023 122.411 120.300 0.146 0.000 2.465 180 Y HA 0.118 4.667 4.550 -0.001 0.000 0.331 180 Y C -0.198 175.750 175.900 0.080 0.000 1.102 180 Y CA -0.415 57.750 58.100 0.107 0.000 1.358 180 Y CB 0.454 38.967 38.460 0.088 0.000 1.213 180 Y HN -0.313 nan 8.280 nan 0.000 0.525 181 K N 5.604 125.578 120.400 -0.709 0.000 2.316 181 K HA 0.181 4.500 4.320 -0.001 0.000 0.267 181 K C 0.651 176.768 176.600 -0.806 0.000 1.025 181 K CA -0.396 55.563 56.287 -0.548 0.000 0.896 181 K CB 1.013 33.363 32.500 -0.250 0.000 1.124 181 K HN 0.825 nan 8.250 nan 0.000 0.451 182 E N 3.342 123.227 120.200 -0.524 0.000 2.223 182 E HA -0.324 4.025 4.350 -0.001 0.000 0.249 182 E C -0.379 176.154 176.600 -0.112 0.000 1.008 182 E CA 2.329 58.595 56.400 -0.224 0.000 0.975 182 E CB -0.178 29.494 29.700 -0.046 0.000 0.901 182 E HN 0.732 nan 8.360 nan 0.000 0.537 183 N N -0.218 118.451 118.700 -0.051 0.000 2.758 183 N HA 0.173 4.912 4.740 -0.001 0.000 0.293 183 N C -1.164 174.361 175.510 0.024 0.000 1.273 183 N CA -0.469 52.594 53.050 0.021 0.000 1.022 183 N CB 0.205 38.711 38.487 0.031 0.000 1.334 183 N HN 0.108 nan 8.380 nan 0.000 0.519 184 L N 1.549 122.766 121.223 -0.010 0.000 2.534 184 L HA 0.222 4.561 4.340 -0.001 0.000 0.271 184 L C -2.224 174.656 176.870 0.017 0.000 1.178 184 L CA -1.687 53.143 54.840 -0.018 0.000 0.907 184 L CB 0.205 42.226 42.059 -0.063 0.000 1.164 184 L HN 0.115 nan 8.230 nan 0.000 0.482 185 P HA 0.026 nan 4.420 nan 0.000 0.268 185 P C 0.470 177.614 177.300 -0.259 0.000 1.205 185 P CA -0.092 62.968 63.100 -0.067 0.000 0.771 185 P CB 0.586 32.265 31.700 -0.034 0.000 0.858 186 E N 3.491 123.361 120.200 -0.550 0.000 2.170 186 E HA -0.402 3.947 4.350 -0.001 0.000 0.229 186 E C 1.662 178.018 176.600 -0.406 0.000 1.074 186 E CA 2.186 58.049 56.400 -0.894 0.000 0.930 186 E CB -0.149 29.145 29.700 -0.678 0.000 0.806 186 E HN 0.332 nan 8.360 nan 0.000 0.478 187 K N 0.037 120.347 120.400 -0.149 0.000 2.044 187 K HA -0.238 4.082 4.320 -0.001 0.000 0.210 187 K C 2.084 178.711 176.600 0.046 0.000 1.049 187 K CA 2.120 58.440 56.287 0.054 0.000 0.927 187 K CB -0.062 32.501 32.500 0.105 0.000 0.713 187 K HN 0.262 nan 8.250 nan 0.000 0.443 188 E N -0.424 119.761 120.200 -0.024 0.000 2.152 188 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 188 E C 1.967 178.542 176.600 -0.041 0.000 0.983 188 E CA 0.743 57.137 56.400 -0.009 0.000 0.818 188 E CB -0.033 29.657 29.700 -0.017 0.000 0.758 188 E HN 0.408 nan 8.360 nan 0.000 0.467 189 A N 1.387 124.136 122.820 -0.117 0.000 1.877 189 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 189 A C 2.467 179.986 177.584 -0.108 0.000 1.186 189 A CA 1.448 53.428 52.037 -0.096 0.000 0.620 189 A CB -0.933 17.974 19.000 -0.155 0.000 0.822 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 V N -0.114 119.675 119.914 -0.208 0.000 2.392 190 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 190 V C 2.312 178.302 176.094 -0.174 0.000 1.059 190 V CA 3.242 65.372 62.300 -0.283 0.000 1.051 190 V CB -1.134 30.354 31.823 -0.558 0.000 0.658 190 V HN 0.604 nan 8.190 nan 0.000 0.455 191 T N 1.384 115.913 114.554 -0.043 0.000 2.595 191 T HA -0.203 4.146 4.350 -0.001 0.000 0.264 191 T C 1.833 176.528 174.700 -0.008 0.000 1.058 191 T CA 2.128 64.261 62.100 0.055 0.000 1.166 191 T CB -0.624 68.316 68.868 0.119 0.000 0.863 191 T HN 0.481 nan 8.240 nan 0.000 0.415 192 L N 1.602 122.819 121.223 -0.010 0.000 2.064 192 L HA -0.098 4.242 4.340 -0.001 0.000 0.216 192 L C 2.390 179.164 176.870 -0.161 0.000 1.077 192 L CA 2.378 57.201 54.840 -0.029 0.000 0.766 192 L CB -1.308 40.765 42.059 0.023 0.000 0.890 192 L HN 0.318 nan 8.230 nan 0.000 0.435 193 G N -0.381 108.344 108.800 -0.126 0.000 2.484 193 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.215 193 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.215 193 G C 1.719 176.498 174.900 -0.200 0.000 1.219 193 G CA 0.936 45.936 45.100 -0.168 0.000 0.791 193 G HN 0.528 nan 8.290 nan 0.000 0.550 194 I N 0.342 120.825 120.570 -0.146 0.000 2.315 194 I HA -0.172 3.997 4.170 -0.001 0.000 0.251 194 I C 2.682 178.738 176.117 -0.103 0.000 1.125 194 I CA 1.875 63.110 61.300 -0.108 0.000 1.392 194 I CB -0.109 37.860 38.000 -0.051 0.000 1.065 194 I HN 0.218 nan 8.210 nan 0.000 0.424 195 K N 0.848 121.177 120.400 -0.117 0.000 2.001 195 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 195 K C 2.142 178.583 176.600 -0.265 0.000 1.048 195 K CA 1.459 57.697 56.287 -0.081 0.000 0.932 195 K CB -0.219 32.292 32.500 0.018 0.000 0.715 195 K HN 0.413 nan 8.250 nan 0.000 0.437 196 A N 1.448 123.828 122.820 -0.733 0.000 1.883 196 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 196 A C 2.078 179.450 177.584 -0.354 0.000 1.186 196 A CA 1.606 53.000 52.037 -1.072 0.000 0.624 196 A CB -0.722 17.647 19.000 -1.052 0.000 0.822 196 A HN 0.424 nan 8.150 nan 0.000 0.444 197 L N -0.330 120.751 121.223 -0.236 0.000 2.046 197 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 197 L C 2.170 179.003 176.870 -0.061 0.000 1.077 197 L CA 2.527 57.294 54.840 -0.122 0.000 0.747 197 L CB -0.592 41.402 42.059 -0.109 0.000 0.896 197 L HN 0.418 nan 8.230 nan 0.000 0.432 198 K N -0.413 119.958 120.400 -0.048 0.000 1.965 198 K HA -0.227 4.092 4.320 -0.001 0.000 0.218 198 K C 2.217 178.840 176.600 0.038 0.000 1.048 198 K CA 2.337 58.627 56.287 0.003 0.000 0.960 198 K CB -0.419 32.095 32.500 0.023 0.000 0.732 198 K HN 0.617 nan 8.250 nan 0.000 0.444 199 S N 0.581 116.336 115.700 0.093 0.000 2.407 199 S HA -0.330 4.139 4.470 -0.001 0.000 0.244 199 S C 2.111 176.770 174.600 0.097 0.000 1.077 199 S CA 2.199 60.486 58.200 0.144 0.000 1.159 199 S CB -1.245 62.148 63.200 0.320 0.000 1.045 199 S HN 0.461 nan 8.310 nan 0.000 0.438 200 S N 1.469 117.219 115.700 0.085 0.000 2.523 200 S HA -0.077 4.392 4.470 -0.001 0.000 0.226 200 S C 1.817 176.435 174.600 0.031 0.000 1.062 200 S CA 1.391 59.623 58.200 0.053 0.000 1.207 200 S CB -0.850 62.365 63.200 0.025 0.000 1.151 200 S HN 0.471 nan 8.310 nan 0.000 0.408 201 L N 1.382 122.612 121.223 0.013 0.000 2.353 201 L HA 0.046 4.385 4.340 -0.001 0.000 0.220 201 L C 1.085 177.962 176.870 0.012 0.000 1.133 201 L CA 1.573 56.417 54.840 0.007 0.000 0.798 201 L CB -1.534 40.522 42.059 -0.005 0.000 0.922 201 L HN 0.401 nan 8.230 nan 0.000 0.445 202 E N 0.275 120.487 120.200 0.020 0.000 2.441 202 E HA -0.111 4.239 4.350 -0.001 0.000 0.210 202 E C 1.566 178.180 176.600 0.024 0.000 1.306 202 E CA 0.002 56.415 56.400 0.022 0.000 1.307 202 E CB -0.425 29.292 29.700 0.028 0.000 1.297 202 E HN 0.338 nan 8.360 nan 0.000 0.440 203 E N -0.300 119.911 120.200 0.020 0.000 2.152 203 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 203 E C 1.079 177.688 176.600 0.014 0.000 0.983 203 E CA 0.783 57.194 56.400 0.018 0.000 0.818 203 E CB 0.030 29.740 29.700 0.016 0.000 0.758 203 E HN 0.303 nan 8.360 nan 0.000 0.467 204 G N 1.073 109.880 108.800 0.012 0.000 3.496 204 G HA2 0.027 3.986 3.960 -0.001 0.000 0.273 204 G HA3 0.027 3.986 3.960 -0.001 0.000 0.273 204 G C 0.572 175.478 174.900 0.011 0.000 1.279 204 G CA 0.527 45.633 45.100 0.010 0.000 1.041 204 G HN 0.279 nan 8.290 nan 0.000 0.539 205 E N 0.482 120.691 120.200 0.014 0.000 4.217 205 E HA -0.357 3.993 4.350 -0.001 0.000 0.199 205 E C 0.657 177.266 176.600 0.015 0.000 1.296 205 E CA 2.112 58.521 56.400 0.015 0.000 2.222 205 E CB -1.381 28.327 29.700 0.013 0.000 1.890 205 E HN 0.539 nan 8.360 nan 0.000 0.299 206 E N 0.346 120.553 120.200 0.012 0.000 2.415 206 E HA 0.076 4.426 4.350 -0.001 0.000 0.260 206 E C 0.978 177.584 176.600 0.010 0.000 1.016 206 E CA 0.389 56.795 56.400 0.011 0.000 0.924 206 E CB 0.257 29.962 29.700 0.009 0.000 0.961 206 E HN 0.400 nan 8.360 nan 0.000 0.459 207 L N 5.210 126.440 121.223 0.011 0.000 2.395 207 L HA 0.027 4.366 4.340 -0.001 0.000 0.218 207 L C 0.758 177.631 176.870 0.005 0.000 1.130 207 L CA 1.238 56.083 54.840 0.007 0.000 0.826 207 L CB -0.810 41.255 42.059 0.011 0.000 0.941 207 L HN 0.761 nan 8.230 nan 0.000 0.451 208 K N -0.634 119.771 120.400 0.008 0.000 1.860 208 K HA -0.247 4.072 4.320 -0.001 0.000 0.320 208 K C -0.213 176.393 176.600 0.011 0.000 1.716 208 K CA 1.661 57.953 56.287 0.008 0.000 0.609 208 K CB -1.786 30.716 32.500 0.003 0.000 0.915 208 K HN 0.375 nan 8.250 nan 0.000 0.766 209 A N 1.723 124.549 122.820 0.009 0.000 2.316 209 A HA 0.581 4.900 4.320 -0.001 0.000 0.324 209 A C -2.524 175.061 177.584 0.003 0.000 1.375 209 A CA -1.202 50.843 52.037 0.013 0.000 0.882 209 A CB 0.852 19.862 19.000 0.016 0.000 1.152 209 A HN 0.283 nan 8.150 nan 0.000 0.512 210 P HA 0.248 nan 4.420 nan 0.000 0.274 210 P C -0.385 176.897 177.300 -0.029 0.000 1.237 210 P CA -0.225 62.859 63.100 -0.026 0.000 0.793 210 P CB 0.741 32.418 31.700 -0.039 0.000 0.977 211 E N 1.803 121.973 120.200 -0.049 0.000 2.133 211 E HA 0.523 4.872 4.350 -0.001 0.000 0.274 211 E C -1.192 175.350 176.600 -0.096 0.000 0.930 211 E CA -0.640 55.730 56.400 -0.049 0.000 0.770 211 E CB 0.605 30.279 29.700 -0.043 0.000 1.104 211 E HN 0.358 nan 8.360 nan 0.000 0.403 212 I N 2.797 123.292 120.570 -0.125 0.000 2.686 212 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 212 I C -1.782 174.191 176.117 -0.240 0.000 1.114 212 I CA -0.501 60.639 61.300 -0.266 0.000 1.038 212 I CB 1.709 39.407 38.000 -0.503 0.000 1.238 212 I HN 0.645 nan 8.210 nan 0.000 0.420 213 A N 4.522 127.231 122.820 -0.184 0.000 2.587 213 A HA 0.899 5.219 4.320 -0.001 0.000 0.293 213 A C -1.200 176.480 177.584 0.161 0.000 1.087 213 A CA -0.166 51.909 52.037 0.064 0.000 0.692 213 A CB 1.908 20.962 19.000 0.090 0.000 1.291 213 A HN 0.910 nan 8.150 nan 0.000 0.407 214 S N 0.047 115.963 115.700 0.360 0.000 2.588 214 S HA 0.817 5.287 4.470 -0.001 0.000 0.269 214 S C -0.996 173.643 174.600 0.065 0.000 1.157 214 S CA -0.505 57.865 58.200 0.283 0.000 0.824 214 S CB 1.198 64.589 63.200 0.318 0.000 1.126 214 S HN 1.749 nan 8.310 nan 0.000 0.464 215 I N 0.704 121.122 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.920 4.170 -0.001 0.000 0.302 215 I C -1.350 174.638 176.117 -0.215 0.000 1.188 215 I CA -0.188 60.851 61.300 -0.436 0.000 1.014 215 I CB 2.342 39.666 38.000 -1.127 0.000 1.242 215 I HN 0.943 nan 8.210 nan 0.000 0.430 216 T N 4.900 119.375 114.554 -0.132 0.000 2.893 216 T HA 0.344 4.694 4.350 -0.001 0.000 0.293 216 T C -0.853 173.807 174.700 -0.066 0.000 1.027 216 T CA -0.356 61.706 62.100 -0.064 0.000 0.988 216 T CB 1.577 70.488 68.868 0.072 0.000 1.043 216 T HN 0.514 nan 8.240 nan 0.000 0.461 217 V N 4.955 124.836 119.914 -0.056 0.000 2.790 217 V HA 0.353 4.472 4.120 -0.001 0.000 0.304 217 V C 1.634 177.735 176.094 0.011 0.000 1.142 217 V CA 2.667 64.956 62.300 -0.017 0.000 1.282 217 V CB 0.278 32.092 31.823 -0.015 0.000 0.877 217 V HN 1.561 nan 8.190 nan 0.000 0.504 218 G N 4.448 113.273 108.800 0.042 0.000 2.254 218 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.225 218 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.225 218 G C 0.070 175.004 174.900 0.057 0.000 1.003 218 G CA 0.323 45.453 45.100 0.051 0.000 0.622 218 G HN 1.428 nan 8.290 nan 0.000 0.507 219 N N -0.538 118.167 118.700 0.009 0.000 3.204 219 N HA 0.470 5.209 4.740 -0.001 0.000 0.285 219 N C -0.598 174.742 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.854 39.308 38.487 -0.055 0.000 1.645 219 N HN 0.280 nan 8.380 nan 0.000 0.586 220 K N -0.612 119.553 120.400 -0.393 0.000 2.120 220 K HA 0.200 4.519 4.320 -0.001 0.000 0.245 220 K C -0.568 175.885 176.600 -0.246 0.000 1.024 220 K CA -0.315 55.649 56.287 -0.538 0.000 0.906 220 K CB 0.324 32.586 32.500 -0.397 0.000 1.051 220 K HN 0.348 nan 8.250 nan 0.000 0.491 221 Y N 1.007 121.185 120.300 -0.203 0.000 2.480 221 Y HA 0.009 4.558 4.550 -0.001 0.000 0.338 221 Y C 0.558 176.443 175.900 -0.024 0.000 1.220 221 Y CA 0.527 58.586 58.100 -0.068 0.000 1.430 221 Y CB 0.674 39.112 38.460 -0.036 0.000 1.311 221 Y HN 0.387 nan 8.280 nan 0.000 0.575 222 R N 4.910 125.570 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.738 174.730 176.300 0.281 0.000 0.965 222 R CA -0.482 55.734 56.100 0.193 0.000 0.867 222 R CB 0.568 30.938 30.300 0.117 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.140 125.828 120.570 0.196 0.000 2.325 223 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.374 175.891 176.117 0.248 0.000 1.019 223 I CA -0.804 60.617 61.300 0.203 0.000 1.302 223 I CB 0.687 38.745 38.000 0.096 0.000 1.401 223 I HN 0.530 nan 8.210 nan 0.000 0.485 224 Y N 5.262 125.576 120.300 0.023 0.000 2.526 224 Y HA -0.012 4.538 4.550 -0.001 0.000 0.330 224 Y C 0.966 176.883 175.900 0.029 0.000 1.156 224 Y CA -0.827 57.288 58.100 0.024 0.000 1.419 224 Y CB 0.070 38.530 38.460 0.001 0.000 1.250 224 Y HN 0.529 nan 8.280 nan 0.000 0.540 225 D N 2.606 123.077 120.400 0.119 0.000 2.313 225 D HA 0.020 4.659 4.640 -0.001 0.000 0.247 225 D C 0.879 177.240 176.300 0.103 0.000 1.094 225 D CA -0.449 53.600 54.000 0.082 0.000 0.925 225 D CB 1.055 41.876 40.800 0.035 0.000 1.188 225 D HN 0.741 nan 8.370 nan 0.000 0.430 226 Q N 0.530 120.375 119.800 0.075 0.000 2.124 226 Q HA -0.329 4.010 4.340 -0.001 0.000 0.215 226 Q C 1.249 177.297 176.000 0.080 0.000 1.015 226 Q CA 2.409 58.253 55.803 0.069 0.000 0.890 226 Q CB 0.073 28.838 28.738 0.044 0.000 0.966 226 Q HN 0.527 nan 8.270 nan 0.000 0.412 227 E N 0.339 120.577 120.200 0.063 0.000 2.072 227 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 227 E C 1.710 178.363 176.600 0.088 0.000 0.985 227 E CA 1.409 57.842 56.400 0.055 0.000 0.801 227 E CB -0.213 29.504 29.700 0.028 0.000 0.750 227 E HN 0.506 nan 8.360 nan 0.000 0.452 228 E N 0.334 120.603 120.200 0.115 0.000 2.058 228 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 228 E C 2.053 178.916 176.600 0.438 0.000 0.997 228 E CA 1.342 57.863 56.400 0.201 0.000 0.801 228 E CB -0.062 29.704 29.700 0.111 0.000 0.746 228 E HN 0.162 nan 8.360 nan 0.000 0.450 229 V N 0.999 121.143 119.914 0.383 0.000 2.358 229 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 229 V C 2.322 178.609 176.094 0.322 0.000 1.047 229 V CA 2.342 64.875 62.300 0.389 0.000 1.035 229 V CB -0.392 31.549 31.823 0.197 0.000 0.658 229 V HN 0.252 nan 8.190 nan 0.000 0.452 230 K N -0.117 120.395 120.400 0.186 0.000 2.281 230 K HA -0.254 4.065 4.320 -0.001 0.000 0.203 230 K C 2.221 178.869 176.600 0.081 0.000 1.046 230 K CA 1.792 58.145 56.287 0.111 0.000 0.938 230 K CB -0.200 32.340 32.500 0.066 0.000 0.737 230 K HN 0.550 nan 8.250 nan 0.000 0.458 231 K N -0.353 120.088 120.400 0.068 0.000 2.097 231 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 231 K C 1.325 177.776 176.600 -0.248 0.000 1.050 231 K CA 1.288 57.493 56.287 -0.137 0.000 0.938 231 K CB 0.010 32.342 32.500 -0.280 0.000 0.718 231 K HN 0.080 nan 8.250 nan 0.000 0.442 232 F N 0.597 120.568 119.950 0.035 0.000 2.569 232 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 232 F C 1.077 176.884 175.800 0.011 0.000 1.115 232 F CA -0.504 57.510 58.000 0.023 0.000 1.450 232 F CB -0.195 38.821 39.000 0.028 0.000 1.107 232 F HN -0.005 nan 8.300 nan 0.000 0.563 233 L N 0.000 121.336 121.223 0.188 0.000 2.949 233 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 233 L CA 0.000 54.903 54.840 0.105 0.000 0.813 233 L CB 0.000 42.111 42.059 0.087 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502