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_P 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 0.153 122.992 122.820 0.032 0.000 3.089 11 A HA 0.491 4.810 4.320 -0.001 0.000 0.137 11 A C -0.404 177.197 177.584 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 -2.196 118.397 120.570 0.038 0.000 2.508 12 I HA 0.450 4.620 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 0.722 62.028 61.300 0.010 0.000 0.988 12 I CB 0.723 38.717 38.000 -0.009 0.000 1.626 12 I HN 0.283 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 -0.744 173.848 174.700 -0.180 0.000 1.190 13 T CA 0.019 62.047 62.100 -0.119 0.000 1.282 13 T CB 0.207 68.999 68.868 -0.126 0.000 1.042 13 T HN 1.139 nan 8.240 nan 0.000 0.536 14 V N -1.373 118.424 119.914 -0.195 0.000 3.202 14 V HA 0.799 4.918 4.120 -0.001 0.000 0.306 14 V C -1.376 174.575 176.094 -0.237 0.000 1.283 14 V CA -1.632 60.523 62.300 -0.242 0.000 1.065 14 V CB 1.250 33.031 31.823 -0.070 0.000 1.079 14 V HN 0.403 nan 8.190 nan 0.000 0.448 15 F N 2.253 122.184 119.950 -0.031 0.000 2.427 15 F HA 0.653 5.179 4.527 -0.001 0.000 0.352 15 F C 1.308 177.102 175.800 -0.009 0.000 1.100 15 F CA 0.228 58.199 58.000 -0.048 0.000 1.191 15 F CB 1.368 40.338 39.000 -0.050 0.000 1.128 15 F HN 0.799 nan 8.300 nan 0.000 0.533 16 S N 2.947 118.757 115.700 0.183 0.000 2.614 16 S HA 0.296 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 -1.159 57.159 58.200 0.197 0.000 1.000 16 S CB 0.957 64.295 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 0.381 177.708 177.300 0.045 0.000 1.146 17 P CA 1.050 64.196 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 -2.899 117.530 120.400 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 -0.219 40.600 40.800 0.032 0.000 0.965 18 D HN 0.095 nan 8.370 nan 0.000 0.505 19 G N 1.371 110.151 108.800 -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 -0.218 174.688 174.900 0.010 0.000 1.082 19 G CA -0.405 44.661 45.100 -0.056 0.000 0.863 19 G HN 0.384 nan 8.290 nan 0.000 0.495 20 R N -1.057 119.420 120.500 -0.039 0.000 2.673 20 R HA 0.553 4.892 4.340 -0.001 0.000 0.281 20 R C -0.472 175.634 176.300 -0.323 0.000 0.991 20 R CA -1.157 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 4.079 125.126 121.223 -0.292 0.000 2.358 21 L HA 0.196 4.535 4.340 -0.001 0.000 0.274 21 L C 0.734 177.391 176.870 -0.354 0.000 1.136 21 L CA 0.101 54.756 54.840 -0.307 0.000 0.970 21 L CB -0.714 41.189 42.059 -0.260 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.404 120.197 119.950 -0.263 0.000 2.154 22 F HA -0.256 4.270 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 1.360 59.042 58.000 -0.530 0.000 1.274 22 F CB -0.150 38.538 39.000 -0.519 0.000 1.009 22 F HN 0.513 nan 8.300 nan 0.000 0.485 23 Q N -0.089 119.533 119.800 -0.296 0.000 2.096 23 Q HA -0.174 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 1.411 57.103 55.803 -0.184 0.000 0.850 23 Q CB -1.107 27.593 28.738 -0.063 0.000 0.901 23 Q HN 0.361 nan 8.270 nan 0.000 0.422 24 V N 1.295 121.137 119.914 -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 1.539 63.805 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 -0.345 119.801 120.200 -0.090 0.000 2.015 25 E HA -0.194 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 1.540 57.941 56.400 0.003 0.000 0.802 25 E CB -0.665 29.028 29.700 -0.010 0.000 0.759 25 E HN 0.671 nan 8.360 nan 0.000 0.447 26 Y N 1.125 121.482 120.300 0.095 0.000 2.193 26 Y HA -0.175 4.375 4.550 -0.001 0.000 0.285 26 Y C 2.471 178.396 175.900 0.043 0.000 1.166 26 Y CA 0.488 58.629 58.100 0.068 0.000 1.181 26 Y CB -1.444 37.054 38.460 0.064 0.000 0.976 26 Y HN 0.036 nan 8.280 nan 0.000 0.520 27 A N 0.498 123.433 122.820 0.192 0.000 1.858 27 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 27 A C 2.394 180.033 177.584 0.092 0.000 1.190 27 A CA 1.789 53.892 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 -0.404 120.147 120.500 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 57.623 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 0.733 120.991 120.200 0.097 0.000 2.049 29 E HA -0.215 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 58.076 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 1.228 124.080 122.820 0.053 0.000 1.948 30 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 30 A C 2.559 180.157 177.584 0.024 0.000 1.177 30 A CA 2.422 54.479 52.037 0.034 0.000 0.636 30 A CB -0.940 18.083 19.000 0.038 0.000 0.815 30 A HN 0.248 nan 8.150 nan 0.000 0.449 31 V N -2.024 117.906 119.914 0.027 0.000 2.548 31 V HA -0.176 3.943 4.120 -0.001 0.000 0.249 31 V C 1.965 178.063 176.094 0.007 0.000 1.055 31 V CA 2.322 64.630 62.300 0.014 0.000 1.065 31 V CB -0.776 31.055 31.823 0.013 0.000 0.681 31 V HN 0.516 nan 8.190 nan 0.000 0.462 32 K N 0.787 121.196 120.400 0.015 0.000 2.103 32 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 32 K C 1.984 178.587 176.600 0.005 0.000 1.048 32 K CA 1.904 58.197 56.287 0.011 0.000 0.930 32 K CB -0.268 32.244 32.500 0.020 0.000 0.716 32 K HN 0.507 nan 8.250 nan 0.000 0.444 33 K N 0.755 121.159 120.400 0.007 0.000 2.569 33 K HA 0.028 4.347 4.320 -0.001 0.000 0.193 33 K C 0.757 177.356 176.600 -0.003 0.000 1.026 33 K CA -0.021 56.267 56.287 0.002 0.000 1.093 33 K CB 0.359 32.861 32.500 0.004 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.257 109.054 108.800 -0.006 0.000 2.502 34 G HA2 0.147 4.106 3.960 -0.001 0.000 0.305 34 G HA3 0.147 4.106 3.960 -0.001 0.000 0.305 34 G C -0.450 174.439 174.900 -0.019 0.000 1.190 34 G CA -0.587 44.506 45.100 -0.013 0.000 0.933 34 G HN 0.084 nan 8.290 nan 0.000 0.503 35 S N -1.546 114.139 115.700 -0.024 0.000 2.587 35 S HA 0.327 4.796 4.470 -0.001 0.000 0.260 35 S C 0.633 175.211 174.600 -0.036 0.000 1.353 35 S CA 0.212 58.395 58.200 -0.028 0.000 0.995 35 S CB 0.658 63.840 63.200 -0.031 0.000 0.912 35 S HN 0.740 nan 8.310 nan 0.000 0.568 36 T N 1.119 115.650 114.554 -0.039 0.000 2.829 36 T HA 0.696 5.045 4.350 -0.001 0.000 0.282 36 T C -0.639 174.023 174.700 -0.062 0.000 0.990 36 T CA -0.012 62.060 62.100 -0.048 0.000 1.028 36 T CB 0.600 69.445 68.868 -0.040 0.000 0.951 36 T HN 0.949 nan 8.240 nan 0.000 0.460 37 A N 3.897 126.670 122.820 -0.077 0.000 2.606 37 A HA 0.873 5.192 4.320 -0.001 0.000 0.293 37 A C -1.330 176.189 177.584 -0.109 0.000 1.082 37 A CA -0.892 51.090 52.037 -0.092 0.000 0.685 37 A CB 1.196 20.139 19.000 -0.096 0.000 1.284 37 A HN 1.284 nan 8.150 nan 0.000 0.408 38 L N -1.916 119.238 121.223 -0.115 0.000 2.801 38 L HA 1.070 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 43.530 42.059 -0.129 0.000 1.529 38 L HN 1.642 nan 8.230 nan 0.000 0.399 39 G N 0.255 108.985 108.800 -0.116 0.000 2.623 39 G HA2 0.724 4.684 3.960 -0.001 0.000 0.290 39 G HA3 0.724 4.684 3.960 -0.001 0.000 0.290 39 G C -1.557 173.299 174.900 -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 -0.916 118.675 119.600 -0.014 0.000 2.605 40 M HA 0.578 5.057 4.480 -0.001 0.000 0.281 40 M C -1.621 174.714 176.300 0.058 0.000 1.166 40 M CA -1.075 54.224 55.300 -0.002 0.000 0.875 40 M CB 1.887 34.526 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 0.032 0.000 2.154 41 K HA 0.731 5.051 4.320 -0.001 0.000 0.264 41 K C -1.053 175.637 176.600 0.151 0.000 1.008 41 K CA -0.230 56.035 56.287 -0.038 0.000 0.937 41 K CB 0.859 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 -1.177 118.821 119.950 0.081 0.000 3.205 42 F HA 0.606 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 -0.725 57.315 58.000 0.066 0.000 0.998 42 F CB -0.338 38.687 39.000 0.042 0.000 1.531 42 F HN 0.493 nan 8.300 nan 0.000 0.521 43 A N 0.783 123.994 122.820 0.652 0.000 1.906 43 A HA -0.344 3.976 4.320 -0.001 0.000 0.236 43 A C 1.162 178.850 177.584 0.173 0.000 1.793 43 A CA 2.853 55.113 52.037 0.372 0.000 0.813 43 A CB -1.631 17.603 19.000 0.390 0.000 0.841 43 A HN 0.846 nan 8.150 nan 0.000 0.491 44 N N -1.820 116.968 118.700 0.146 0.000 2.547 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 44 N C -0.149 175.264 175.510 -0.162 0.000 1.600 44 N CA 0.283 53.327 53.050 -0.010 0.000 0.872 44 N CB 0.692 39.209 38.487 0.049 0.000 1.412 44 N HN 0.753 nan 8.380 nan 0.000 0.489 45 G N -0.273 108.190 108.800 -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 -2.044 172.166 174.900 -1.151 0.000 1.243 45 G CA -0.266 44.396 45.100 -0.729 0.000 0.843 45 G HN 0.084 nan 8.290 nan 0.000 0.486 46 V N -0.180 119.198 119.914 -0.894 0.000 3.120 46 V HA 0.829 4.948 4.120 -0.001 0.000 0.303 46 V C -1.523 174.502 176.094 -0.115 0.000 1.238 46 V CA -0.428 61.558 62.300 -0.524 0.000 1.008 46 V CB 1.874 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 3.663 124.958 121.223 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 -0.798 54.152 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 2.755 124.004 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.127 175.687 176.870 -0.093 0.000 0.997 48 L CA -0.353 54.475 54.840 -0.020 0.000 0.818 48 L CB 1.969 44.026 42.059 -0.004 0.000 1.310 48 L HN 0.745 nan 8.230 nan 0.000 0.416 49 I N 1.985 122.489 120.570 -0.109 0.000 2.649 49 I HA 0.655 4.824 4.170 -0.001 0.000 0.289 49 I C -1.400 174.651 176.117 -0.110 0.000 1.222 49 I CA 0.161 61.381 61.300 -0.133 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 -1.324 173.236 174.600 -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 0.696 nan 8.310 nan 0.000 0.483 51 D N 2.555 122.921 120.400 -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 0.517 41.295 40.800 -0.037 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.093 124.477 120.400 -0.028 0.000 2.184 52 K HA 0.133 4.453 4.320 -0.001 0.000 0.259 52 K C -0.276 176.316 176.600 -0.014 0.000 1.119 52 K CA -0.467 55.807 56.287 -0.021 0.000 0.991 52 K CB 0.111 32.601 32.500 -0.017 0.000 1.522 52 K HN 0.239 nan 8.250 nan 0.000 0.405 53 K N 2.681 123.073 120.400 -0.014 0.000 2.284 53 K HA 0.141 4.461 4.320 -0.001 0.000 0.287 53 K C -0.527 176.069 176.600 -0.007 0.000 1.081 53 K CA -0.371 55.910 56.287 -0.009 0.000 0.910 53 K CB 1.646 34.140 32.500 -0.010 0.000 1.088 53 K HN 0.195 nan 8.250 nan 0.000 0.478 54 V N 3.224 123.136 119.914 -0.004 0.000 2.850 54 V HA 0.388 4.507 4.120 -0.001 0.000 0.315 54 V C 0.390 176.483 176.094 -0.002 0.000 1.064 54 V CA -0.316 61.982 62.300 -0.003 0.000 0.979 54 V CB 1.760 33.582 31.823 -0.001 0.000 1.039 54 V HN 0.798 nan 8.190 nan 0.000 0.452 55 R N 2.482 122.981 120.500 -0.001 0.000 1.747 55 R HA 0.428 4.768 4.340 -0.001 0.000 0.136 55 R C 1.025 177.325 176.300 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 0.736 nan 8.270 nan 0.000 0.480 56 S N 0.224 115.924 115.700 0.000 0.000 2.576 56 S HA 0.039 4.509 4.470 -0.001 0.000 0.272 56 S C 0.849 175.449 174.600 0.001 0.000 1.352 56 S CA -0.103 58.097 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 1.860 122.361 120.500 0.002 0.000 2.193 57 R HA 0.049 4.388 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 0.544 56.645 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 0.033 4.373 4.340 -0.001 0.000 0.228 58 L C 0.688 177.559 176.870 0.001 0.000 1.153 58 L CA 0.784 55.625 54.840 0.001 0.000 0.851 58 L CB -0.307 41.752 42.059 0.001 0.000 0.959 58 L HN 0.070 nan 8.230 nan 0.000 0.451 59 I N -0.003 120.568 120.570 0.001 0.000 2.581 59 I HA 0.035 4.204 4.170 -0.001 0.000 0.288 59 I C 1.161 177.279 176.117 0.001 0.000 1.047 59 I CA -0.090 61.211 61.300 0.001 0.000 1.374 59 I CB 0.670 38.670 38.000 -0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.044 125.245 120.200 0.001 0.000 2.545 60 E HA 0.005 4.354 4.350 -0.001 0.000 0.271 60 E C 0.810 177.411 176.600 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 1.258 177.260 176.000 0.002 0.000 0.608 61 Q CA 2.039 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 0.672 119.375 118.700 0.004 0.000 2.144 62 N HA -0.250 4.489 4.740 -0.001 0.000 0.195 62 N C 1.299 176.809 175.510 -0.001 0.000 1.006 62 N CA 2.434 55.486 53.050 0.003 0.000 0.880 62 N CB -0.453 38.038 38.487 0.007 0.000 1.018 62 N HN 0.539 nan 8.380 nan 0.000 0.443 63 S N 0.662 116.362 115.700 -0.000 0.000 2.423 63 S HA -0.132 4.338 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 0.700 58.899 58.200 -0.002 0.000 1.000 63 S CB -0.302 62.898 63.200 -0.000 0.000 0.797 63 S HN 0.525 nan 8.310 nan 0.000 0.487 64 I N 2.672 123.239 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.231 4.170 -0.001 0.000 0.282 64 I C -0.457 175.651 176.117 -0.015 0.000 1.085 64 I CA -0.229 61.065 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 3.836 124.026 120.200 -0.017 0.000 2.299 65 E HA 0.029 4.378 4.350 -0.001 0.000 0.272 65 E C 0.414 176.993 176.600 -0.035 0.000 1.043 65 E CA 0.159 56.544 56.400 -0.025 0.000 0.895 65 E CB 1.149 30.834 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 0.219 4.538 4.320 -0.001 0.000 0.200 66 K C 0.778 177.334 176.600 -0.074 0.000 1.050 66 K CA 0.335 56.590 56.287 -0.054 0.000 0.981 66 K CB 0.486 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 2.624 123.146 120.570 -0.079 0.000 2.312 67 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 67 I C -0.378 175.675 176.117 -0.107 0.000 1.031 67 I CA -0.120 61.116 61.300 -0.106 0.000 1.293 67 I CB 1.021 38.954 38.000 -0.112 0.000 1.403 67 I HN 0.119 nan 8.210 nan 0.000 0.484 68 Q N 5.974 125.707 119.800 -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 -0.113 0.000 1.054 68 Q CA -0.886 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.152 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 2.677 123.842 121.223 -0.098 0.000 2.350 69 L HA 0.276 4.616 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 0.074 54.857 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 0.557 121.139 120.570 0.020 0.000 3.339 70 I HA 0.124 4.293 4.170 -0.001 0.000 0.285 70 I C -0.131 176.018 176.117 0.054 0.000 1.201 70 I CA 0.348 61.679 61.300 0.052 0.000 1.434 70 I CB 0.474 38.531 38.000 0.096 0.000 1.152 70 I HN 0.691 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 4.637 4.640 -0.001 0.000 0.249 71 D C -0.247 176.165 176.300 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 41.583 40.800 0.123 0.000 1.326 71 D HN -0.170 nan 8.370 nan 0.000 0.426 72 D N 0.343 120.872 120.400 0.216 0.000 2.332 72 D HA -0.186 4.454 4.640 -0.001 0.000 0.209 72 D C 0.454 176.845 176.300 0.151 0.000 0.988 72 D CA 1.480 55.588 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 -1.046 119.362 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.885 4.550 -0.001 0.000 0.246 73 Y C 0.273 176.345 175.900 0.288 0.000 1.146 73 Y CA -0.439 57.776 58.100 0.193 0.000 1.230 73 Y CB 1.140 39.650 38.460 0.083 0.000 1.214 73 Y HN -0.267 nan 8.280 nan 0.000 0.526 74 V N 0.309 120.493 119.914 0.450 0.000 2.711 74 V HA 0.904 5.023 4.120 -0.001 0.000 0.304 74 V C -1.370 174.836 176.094 0.188 0.000 1.097 74 V CA -0.609 61.921 62.300 0.383 0.000 0.906 74 V CB 1.189 33.164 31.823 0.253 0.000 1.015 74 V HN 0.078 nan 8.190 nan 0.000 0.427 75 A N 5.056 127.930 122.820 0.091 0.000 2.435 75 A HA 1.111 5.430 4.320 -0.001 0.000 0.296 75 A C -0.349 177.234 177.584 -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 -0.634 122.137 122.820 -0.082 0.000 2.572 76 A HA 0.745 5.064 4.320 -0.001 0.000 0.295 76 A C -1.491 175.972 177.584 -0.201 0.000 1.072 76 A CA -0.329 51.600 52.037 -0.180 0.000 0.691 76 A CB 1.365 20.171 19.000 -0.324 0.000 1.291 76 A HN 2.118 nan 8.150 nan 0.000 0.404 77 V N 0.473 120.243 119.914 -0.240 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 0.257 62.447 62.300 -0.182 0.000 0.921 77 V CB 2.101 33.839 31.823 -0.142 0.000 1.009 77 V HN 1.316 nan 8.190 nan 0.000 0.426 78 T N 3.546 118.009 114.554 -0.152 0.000 2.930 78 T HA 0.720 5.070 4.350 -0.001 0.000 0.290 78 T C -1.109 173.538 174.700 -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 70.514 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 5.228 4.470 -0.001 0.000 0.274 79 S C -0.224 174.360 174.600 -0.027 0.000 1.168 79 S CA 0.544 58.715 58.200 -0.048 0.000 0.963 79 S CB 0.631 63.800 63.200 -0.052 0.000 1.078 79 S HN 1.547 nan 8.310 nan 0.000 0.477 80 G N 3.101 111.892 108.800 -0.015 0.000 2.260 80 G HA2 0.081 4.040 3.960 -0.001 0.000 0.250 80 G HA3 0.081 4.040 3.960 -0.001 0.000 0.250 80 G C -1.751 173.152 174.900 0.005 0.000 1.340 80 G CA -0.937 44.163 45.100 0.001 0.000 1.056 80 G HN 0.750 nan 8.290 nan 0.000 0.471 81 L N 2.139 123.371 121.223 0.015 0.000 2.597 81 L HA 0.100 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 42.283 42.059 0.021 0.000 1.216 81 L HN 0.809 nan 8.230 nan 0.000 0.481 82 V N 6.004 125.922 119.914 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 -0.128 31.695 31.823 0.000 0.000 0.643 82 V HN 0.968 nan 8.190 nan 0.000 0.445 83 A N -0.381 122.449 122.820 0.018 0.000 1.859 83 A HA -0.319 4.001 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 2.485 54.538 52.037 0.027 0.000 0.629 83 A CB -1.243 17.771 19.000 0.022 0.000 0.830 83 A HN 0.673 nan 8.150 nan 0.000 0.446 84 D N -0.191 120.245 120.400 0.059 0.000 2.133 84 D HA -0.073 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 -0.365 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 0.581 123.425 122.820 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 -0.550 18.443 19.000 -0.012 0.000 0.822 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 R N -0.426 120.084 120.500 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 -0.804 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 0.971 120.917 119.914 0.053 0.000 2.380 87 V HA -0.213 3.907 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 1.944 64.287 62.300 0.072 0.000 1.055 87 V CB -0.342 31.543 31.823 0.103 0.000 0.657 87 V HN 0.419 nan 8.190 nan 0.000 0.455 88 L N -0.621 120.596 121.223 -0.009 0.000 2.217 88 L HA -0.014 4.326 4.340 -0.001 0.000 0.211 88 L C 2.323 179.241 176.870 0.081 0.000 1.107 88 L CA 1.778 56.570 54.840 -0.079 0.000 0.783 88 L CB -0.350 41.578 42.059 -0.218 0.000 0.919 88 L HN 0.232 nan 8.230 nan 0.000 0.442 89 V N -0.736 119.220 119.914 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 1.873 64.227 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 -0.505 119.943 120.400 0.080 0.000 2.158 90 D HA -0.211 4.428 4.640 -0.001 0.000 0.197 90 D C 1.895 178.236 176.300 0.067 0.000 0.995 90 D CA 1.445 55.483 54.000 0.064 0.000 0.846 90 D CB -0.265 40.572 40.800 0.062 0.000 0.941 90 D HN 0.455 nan 8.370 nan 0.000 0.456 91 F N 1.708 121.652 119.950 -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 1.863 59.851 58.000 -0.020 0.000 1.214 91 F CB -0.370 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 0.582 123.402 122.820 -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 53.764 52.037 -0.097 0.000 0.631 92 A CB -0.798 18.262 19.000 0.100 0.000 0.814 92 A HN 0.489 nan 8.150 nan 0.000 0.446 93 R N -0.259 120.200 120.500 -0.069 0.000 2.082 93 R HA -0.160 4.180 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 1.954 58.020 56.100 -0.057 0.000 0.935 93 R CB -0.703 29.587 30.300 -0.018 0.000 0.842 93 R HN 0.820 nan 8.270 nan 0.000 0.430 94 I N -1.855 118.626 120.570 -0.147 0.000 2.315 94 I HA -0.165 4.004 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 1.745 62.952 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 1.222 116.687 115.700 -0.393 0.000 2.383 95 S HA -0.132 4.337 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 1.420 59.372 58.200 -0.413 0.000 1.002 95 S CB -0.471 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 -0.095 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 -0.856 18.099 19.000 -0.075 0.000 0.827 96 A HN 0.530 nan 8.150 nan 0.000 0.443 97 Q N -0.076 119.682 119.800 -0.071 0.000 2.112 97 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 97 Q C 2.178 178.154 176.000 -0.040 0.000 0.987 97 Q CA 2.049 57.825 55.803 -0.046 0.000 0.858 97 Q CB -0.639 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 2.096 178.099 176.000 0.005 0.000 0.991 98 Q CA 1.658 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 0.891 121.096 120.200 0.008 0.000 2.110 99 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 99 E C 1.722 178.384 176.600 0.103 0.000 0.988 99 E CA 1.083 57.535 56.400 0.086 0.000 0.804 99 E CB 0.175 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 0.017 120.435 120.400 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 0.090 nan 8.250 nan 0.000 0.439 101 V N 1.474 121.394 119.914 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 2.385 64.680 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 -2.325 112.213 114.554 -0.026 0.000 2.925 102 T HA -0.097 4.252 4.350 -0.001 0.000 0.245 102 T C 1.711 176.288 174.700 -0.204 0.000 1.025 102 T CA 1.322 63.334 62.100 -0.145 0.000 1.149 102 T CB -0.464 68.264 68.868 -0.233 0.000 0.866 102 T HN 0.475 nan 8.240 nan 0.000 0.437 103 Y N 1.247 121.526 120.300 -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 0.292 58.372 58.100 -0.033 0.000 1.283 103 Y CB -0.040 38.398 38.460 -0.037 0.000 1.042 103 Y HN 0.544 nan 8.280 nan 0.000 0.547 104 G N -0.270 108.590 108.800 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 45.440 45.100 0.042 0.000 0.632 104 G HN 0.440 nan 8.290 nan 0.000 0.529 105 S N -1.169 114.555 115.700 0.039 0.000 2.570 105 S HA 0.471 4.941 4.470 -0.001 0.000 0.286 105 S C -1.017 173.556 174.600 -0.044 0.000 1.143 105 S CA -0.249 57.939 58.200 -0.021 0.000 0.921 105 S CB 1.052 64.229 63.200 -0.038 0.000 1.108 105 S HN 1.544 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 1.190 177.999 176.870 -0.102 0.000 1.244 106 L CA 0.550 55.336 54.840 -0.090 0.000 1.113 106 L CB -0.044 41.969 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.277 124.120 119.914 -0.117 0.000 2.307 107 V HA -0.030 4.090 4.120 -0.001 0.000 0.245 107 V C 0.905 176.947 176.094 -0.086 0.000 1.045 107 V CA 1.350 63.588 62.300 -0.103 0.000 1.024 107 V CB -0.108 31.646 31.823 -0.115 0.000 0.651 107 V HN 0.910 nan 8.190 nan 0.000 0.449 108 N N 0.063 118.699 118.700 -0.106 0.000 2.479 108 N HA 0.224 4.963 4.740 -0.001 0.000 0.261 108 N C 0.439 175.893 175.510 -0.093 0.000 0.979 108 N CA -0.134 52.869 53.050 -0.079 0.000 0.930 108 N CB 1.379 39.815 38.487 -0.085 0.000 1.172 108 N HN 0.460 nan 8.380 nan 0.000 0.499 109 I N 2.719 123.262 120.570 -0.044 0.000 2.394 109 I HA -0.170 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 1.287 62.547 61.300 -0.066 0.000 1.425 109 I CB 0.168 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 1.039 121.104 120.200 -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 1.777 57.830 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 0.598 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 2.155 177.517 175.510 -0.248 0.000 1.024 111 N CA 1.136 54.050 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 1.245 122.303 121.223 -0.275 0.000 2.012 112 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 112 L C 2.358 178.977 176.870 -0.419 0.000 1.073 112 L CA 1.442 56.101 54.840 -0.302 0.000 0.748 112 L CB -1.087 40.795 42.059 -0.295 0.000 0.891 112 L HN 0.002 nan 8.230 nan 0.000 0.431 113 V N -0.496 119.065 119.914 -0.589 0.000 2.343 113 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 113 V C 2.668 178.560 176.094 -0.337 0.000 1.051 113 V CA 2.163 64.058 62.300 -0.677 0.000 1.036 113 V CB -0.409 31.000 31.823 -0.689 0.000 0.654 113 V HN 0.613 nan 8.190 nan 0.000 0.451 114 K N -0.453 119.773 120.400 -0.290 0.000 2.044 114 K HA -0.267 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 2.206 58.398 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 0.439 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 -0.138 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 1.493 57.621 56.100 0.047 0.000 0.943 115 R CB -0.498 29.831 30.300 0.048 0.000 0.846 115 R HN 0.096 nan 8.270 nan 0.000 0.431 116 V N 0.779 120.776 119.914 0.139 0.000 2.490 116 V HA -0.191 3.928 4.120 -0.001 0.000 0.250 116 V C 2.136 178.229 176.094 -0.002 0.000 1.061 116 V CA 2.081 64.483 62.300 0.170 0.000 1.064 116 V CB -0.368 31.553 31.823 0.163 0.000 0.670 116 V HN 0.546 nan 8.190 nan 0.000 0.461 117 A N -0.352 122.467 122.820 -0.001 0.000 1.877 117 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 117 A C 1.957 179.547 177.584 0.009 0.000 1.186 117 A CA 1.978 54.020 52.037 0.008 0.000 0.620 117 A CB -0.808 18.198 19.000 0.009 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.691 119.719 120.400 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 0.046 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 0.019 119.801 119.800 -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 1.196 56.932 55.803 -0.111 0.000 0.851 119 Q CB -0.274 28.126 28.738 -0.563 0.000 0.911 119 Q HN 0.395 nan 8.270 nan 0.000 0.418 120 M N -0.002 119.574 119.600 -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 1.309 56.656 55.300 0.079 0.000 1.119 120 M CB -0.348 32.246 32.600 -0.009 0.000 1.377 120 M HN 0.094 nan 8.290 nan 0.000 0.415 121 Q N 1.086 120.962 119.800 0.126 0.000 2.170 121 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 121 Q C 1.747 177.835 176.000 0.147 0.000 0.976 121 Q CA 1.738 57.606 55.803 0.110 0.000 0.858 121 Q CB -0.189 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 -0.821 119.120 119.800 0.234 0.000 2.096 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.582 177.732 176.000 0.249 0.000 0.982 122 Q CA 1.527 57.497 55.803 0.279 0.000 0.850 122 Q CB -0.148 28.770 28.738 0.299 0.000 0.901 122 Q HN 0.480 nan 8.270 nan 0.000 0.422 123 Y N -0.154 120.220 120.300 0.123 0.000 2.680 123 Y HA -0.078 4.471 4.550 -0.001 0.000 0.303 123 Y C 2.156 178.056 175.900 0.001 0.000 1.166 123 Y CA 0.798 58.936 58.100 0.063 0.000 1.344 123 Y CB -0.257 38.210 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 63.655 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 -1.334 118.370 119.800 -0.159 0.000 2.171 125 Q HA 0.129 4.468 4.340 -0.001 0.000 0.250 125 Q C 0.113 175.907 176.000 -0.344 0.000 0.791 125 Q CA -0.178 55.451 55.803 -0.291 0.000 0.950 125 Q CB -0.122 28.397 28.738 -0.366 0.000 1.151 125 Q HN 0.352 nan 8.270 nan 0.000 0.480 126 Y N 3.129 123.365 120.300 -0.107 0.000 3.180 126 Y HA 0.258 4.807 4.550 -0.001 0.000 0.386 126 Y C 1.615 177.443 175.900 -0.121 0.000 1.054 126 Y CA 0.984 59.008 58.100 -0.127 0.000 2.020 126 Y CB -0.622 37.727 38.460 -0.185 0.000 2.171 126 Y HN 0.459 nan 8.280 nan 0.000 0.415 127 G N 0.882 109.676 108.800 -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 -0.010 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 0.498 4.457 3.960 -0.001 0.000 0.278 128 G HA3 0.498 4.457 3.960 -0.001 0.000 0.278 128 G C -0.178 174.711 174.900 -0.019 0.000 0.655 128 G CA 1.308 46.400 45.100 -0.013 0.000 2.105 128 G HN 1.806 nan 8.290 nan 0.000 0.558 129 V N 1.614 121.524 119.914 -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 1.725 33.535 31.823 -0.022 0.000 1.183 129 V HN 0.720 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 -2.348 173.928 176.300 -0.040 0.000 1.077 130 R CA -0.983 55.118 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 0.064 63.131 63.100 -0.055 0.000 0.793 131 P CB 0.259 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 1.671 177.538 175.900 -0.055 0.000 1.024 132 Y CA 0.306 58.331 58.100 -0.125 0.000 1.306 132 Y CB -0.297 38.055 38.460 -0.179 0.000 1.149 132 Y HN 0.339 nan 8.280 nan 0.000 0.527 133 G N 3.550 112.393 108.800 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 -0.880 174.056 174.900 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 -0.268 119.684 119.914 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 2.106 33.945 31.823 0.027 0.000 1.115 134 V HN 0.344 nan 8.190 nan 0.000 0.442 135 S N 4.172 119.865 115.700 -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 -0.575 57.611 58.200 -0.023 0.000 0.913 135 S CB 1.627 64.818 63.200 -0.016 0.000 1.085 135 S HN 1.307 nan 8.310 nan 0.000 0.480 136 L N 0.316 121.471 121.223 -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 0.610 42.462 42.059 -0.345 0.000 1.493 136 L HN 0.749 nan 8.230 nan 0.000 0.407 137 I N -1.808 118.518 120.570 -0.406 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.563 174.290 176.117 -0.441 0.000 1.066 137 I CA -0.528 60.592 61.300 -0.300 0.000 1.053 137 I CB 2.204 40.106 38.000 -0.164 0.000 1.241 137 I HN 0.443 nan 8.210 nan 0.000 0.421 138 F N 4.209 124.224 119.950 0.109 0.000 2.443 138 F HA 0.859 5.385 4.527 -0.001 0.000 0.335 138 F C 0.451 176.350 175.800 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 1.678 124.679 122.820 0.303 0.000 2.486 139 A HA 0.955 5.275 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 52.053 52.037 0.255 0.000 0.696 139 A CB 1.658 20.768 19.000 0.183 0.000 1.278 139 A HN 1.256 nan 8.150 nan 0.000 0.405 140 G N -0.154 108.784 108.800 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 -1.781 173.167 174.900 0.080 0.000 1.356 140 G CA -0.130 45.087 45.100 0.195 0.000 0.833 140 G HN 1.484 nan 8.290 nan 0.000 0.552 141 I N 1.568 122.176 120.570 0.064 0.000 2.406 141 I HA 0.562 4.732 4.170 -0.001 0.000 0.290 141 I C -1.092 175.078 176.117 0.088 0.000 0.999 141 I CA -0.658 60.668 61.300 0.044 0.000 1.124 141 I CB 1.408 39.405 38.000 -0.004 0.000 1.289 141 I HN 0.843 nan 8.210 nan 0.000 0.441 142 D N 5.357 125.791 120.400 0.056 0.000 2.666 142 D HA 0.141 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 -0.240 53.777 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 -0.668 119.122 119.800 -0.016 0.000 2.181 143 Q HA -0.031 4.308 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 1.718 57.508 55.803 -0.021 0.000 0.862 143 Q CB -0.370 28.348 28.738 -0.034 0.000 0.905 143 Q HN 0.612 nan 8.270 nan 0.000 0.429 144 I N -1.308 119.264 120.570 0.003 0.000 2.716 144 I HA 0.169 4.338 4.170 -0.001 0.000 0.259 144 I C 1.197 177.318 176.117 0.006 0.000 1.172 144 I CA 0.576 61.881 61.300 0.009 0.000 1.478 144 I CB 0.020 38.033 38.000 0.022 0.000 1.104 144 I HN 0.332 nan 8.210 nan 0.000 0.439 145 G N 0.345 109.151 108.800 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 44.005 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 -0.414 176.853 177.300 -0.054 0.000 1.205 146 P CA 0.277 63.331 63.100 -0.077 0.000 0.765 146 P CB 0.480 32.085 31.700 -0.158 0.000 0.828 147 R N 2.388 122.876 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.053 4.340 -0.001 0.000 0.277 147 R C -1.396 174.870 176.300 -0.058 0.000 0.987 147 R CA -1.113 54.962 56.100 -0.041 0.000 0.901 147 R CB 1.955 32.335 30.300 0.132 0.000 1.207 147 R HN 0.297 nan 8.270 nan 0.000 0.463 148 L N 2.671 123.727 121.223 -0.279 0.000 2.406 148 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 148 L C -1.811 174.825 176.870 -0.389 0.000 0.980 148 L CA -0.312 54.419 54.840 -0.182 0.000 0.831 148 L CB 1.285 43.276 42.059 -0.114 0.000 1.253 148 L HN 0.522 nan 8.230 nan 0.000 0.406 149 F N 2.753 122.815 119.950 0.186 0.000 2.603 149 F HA 0.669 5.195 4.527 -0.001 0.000 0.317 149 F C -0.414 175.504 175.800 0.197 0.000 1.066 149 F CA -0.621 57.526 58.000 0.244 0.000 0.941 149 F CB 2.078 41.229 39.000 0.251 0.000 1.291 149 F HN 0.584 nan 8.300 nan 0.000 0.472 150 D N 0.071 120.721 120.400 0.416 0.000 2.547 150 D HA 0.529 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 -0.492 53.625 54.000 0.195 0.000 0.901 150 D CB 1.863 42.652 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 0.569 5.028 4.460 -0.001 0.000 0.328 151 C C -1.450 173.588 174.990 0.080 0.000 1.145 151 C CA -0.430 58.679 59.018 0.152 0.000 1.358 151 C CB 0.973 28.848 27.740 0.225 0.000 1.841 151 C HN 0.787 nan 8.230 nan 0.000 0.477 152 D N 4.135 124.582 120.400 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 -1.739 52.293 54.000 0.054 0.000 1.017 152 D CB 0.846 41.679 40.800 0.055 0.000 1.172 152 D HN 0.194 nan 8.370 nan 0.000 0.561 153 P HA -0.023 nan 4.420 nan 0.000 0.223 153 P C 0.931 178.268 177.300 0.063 0.000 1.144 153 P CA 1.870 65.009 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 -1.059 121.790 122.820 0.048 0.000 2.167 154 A HA 0.354 4.673 4.320 -0.001 0.000 0.214 154 A C 1.790 179.403 177.584 0.048 0.000 1.151 154 A CA 1.063 53.124 52.037 0.039 0.000 0.735 154 A CB -1.153 17.863 19.000 0.027 0.000 0.802 154 A HN 0.255 nan 8.150 nan 0.000 0.467 155 G N -1.685 107.149 108.800 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 0.326 175.261 174.900 0.058 0.000 0.982 155 G CA 0.317 45.449 45.100 0.055 0.000 0.650 155 G HN 0.638 nan 8.290 nan 0.000 0.527 156 T N 1.141 115.733 114.554 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 0.537 62.680 62.100 0.072 0.000 1.124 156 T CB 1.989 70.898 68.868 0.067 0.000 0.931 156 T HN 0.776 nan 8.240 nan 0.000 0.531 157 I N 2.597 123.235 120.570 0.114 0.000 2.582 157 I HA 0.570 4.740 4.170 -0.001 0.000 0.292 157 I C -1.574 174.666 176.117 0.204 0.000 1.066 157 I CA -0.877 60.526 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 4.555 123.442 118.700 0.311 0.000 2.331 158 N HA 0.332 5.071 4.740 -0.001 0.000 0.280 158 N C -1.847 173.815 175.510 0.255 0.000 1.155 158 N CA -0.840 52.332 53.050 0.203 0.000 0.822 158 N CB 1.941 40.420 38.487 -0.013 0.000 1.619 158 N HN 0.588 nan 8.380 nan 0.000 0.476 159 E N 1.056 121.237 120.200 -0.033 0.000 2.216 159 E HA 0.355 4.704 4.350 -0.001 0.000 0.279 159 E C -1.244 175.139 176.600 -0.362 0.000 0.997 159 E CA -0.351 55.838 56.400 -0.352 0.000 0.817 159 E CB 0.709 30.085 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 39.512 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 -0.857 175.568 176.600 -0.291 0.000 1.058 161 K CA 0.718 56.926 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 -0.264 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 -0.320 0.000 0.697 162 A CB 1.071 19.663 19.000 -0.679 0.000 1.277 162 A HN 0.017 nan 8.150 nan 0.000 0.411 163 T N -0.927 113.472 114.554 -0.258 0.000 2.686 163 T HA 0.861 5.210 4.350 -0.001 0.000 0.308 163 T C -1.182 173.351 174.700 -0.279 0.000 1.667 163 T CA 0.681 62.568 62.100 -0.355 0.000 0.987 163 T CB 1.060 69.363 68.868 -0.942 0.000 1.652 163 T HN 2.600 nan 8.240 nan 0.000 0.496 164 A N 0.755 123.418 122.820 -0.262 0.000 2.583 164 A HA 0.980 5.300 4.320 -0.001 0.000 0.289 164 A C -1.698 175.784 177.584 -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 20.471 19.000 -0.124 0.000 1.290 164 A HN 1.130 nan 8.150 nan 0.000 0.419 165 I N -2.179 118.317 120.570 -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 62.465 61.300 -0.098 0.000 0.969 165 I CB 1.869 39.800 38.000 -0.114 0.000 1.328 165 I HN 2.312 nan 8.210 nan 0.000 0.486 166 G N 2.150 110.919 108.800 -0.051 0.000 2.445 166 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.212 166 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.212 166 G C 0.429 175.315 174.900 -0.024 0.000 1.217 166 G CA 0.479 45.557 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 0.107 4.576 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 -0.993 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 1.331 110.124 108.800 -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 0.536 120.927 120.400 -0.014 0.000 1.978 169 K HA -0.140 4.180 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 1.665 57.938 56.287 -0.022 0.000 0.939 169 K CB -0.161 32.324 32.500 -0.026 0.000 0.721 169 K HN 0.225 nan 8.250 nan 0.000 0.441 170 D N 0.452 120.858 120.400 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 1.657 55.671 54.000 0.024 0.000 0.854 170 D CB -0.180 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 1.099 123.941 122.820 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 1.656 53.728 52.037 0.058 0.000 0.614 171 A CB -1.163 17.868 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.395 119.551 119.914 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 -0.154 119.778 119.914 0.030 0.000 2.332 173 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 173 V C 2.627 178.773 176.094 0.087 0.000 1.055 173 V CA 2.854 65.174 62.300 0.032 0.000 1.038 173 V CB -0.292 31.538 31.823 0.013 0.000 0.651 173 V HN 0.745 nan 8.190 nan 0.000 0.450 174 S N -0.204 115.558 115.700 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 1.688 59.954 58.200 0.111 0.000 0.988 174 S CB -0.517 62.731 63.200 0.080 0.000 0.838 174 S HN 0.715 nan 8.310 nan 0.000 0.462 175 F N 2.916 122.881 119.950 0.026 0.000 2.069 175 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 175 F C 1.814 177.648 175.800 0.056 0.000 1.113 175 F CA 1.128 59.149 58.000 0.035 0.000 1.214 175 F CB -0.720 38.297 39.000 0.028 0.000 0.978 175 F HN 0.071 nan 8.300 nan 0.000 0.474 176 L N 0.568 122.052 121.223 0.435 0.000 1.994 176 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 176 L C 2.485 179.514 176.870 0.266 0.000 1.071 176 L CA 2.147 57.174 54.840 0.312 0.000 0.745 176 L CB -1.936 40.189 42.059 0.111 0.000 0.892 176 L HN 0.238 nan 8.230 nan 0.000 0.431 177 E N 0.076 120.380 120.200 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 1.841 58.318 56.400 0.129 0.000 0.819 177 E CB -0.040 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 -0.203 120.383 120.500 0.144 0.000 2.051 178 R HA 0.083 4.422 4.340 -0.001 0.000 0.218 178 R C 1.380 177.749 176.300 0.116 0.000 1.188 178 R CA 1.030 57.184 56.100 0.090 0.000 0.992 178 R CB -0.043 30.263 30.300 0.011 0.000 0.883 178 R HN 0.091 nan 8.270 nan 0.000 0.444 179 E N 0.272 120.579 120.200 0.177 0.000 2.403 179 E HA -0.051 4.298 4.350 -0.001 0.000 0.188 179 E C -0.919 175.832 176.600 0.251 0.000 1.056 179 E CA -0.317 56.204 56.400 0.201 0.000 0.892 179 E CB 0.235 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 2.021 122.409 120.300 0.146 0.000 2.465 180 Y HA 0.119 4.669 4.550 -0.001 0.000 0.331 180 Y C -0.200 175.748 175.900 0.080 0.000 1.102 180 Y CA -0.418 57.746 58.100 0.107 0.000 1.358 180 Y CB 0.456 38.969 38.460 0.088 0.000 1.213 180 Y HN -0.313 nan 8.280 nan 0.000 0.525 181 K N 5.603 125.577 120.400 -0.709 0.000 2.316 181 K HA 0.181 4.501 4.320 -0.001 0.000 0.267 181 K C 0.651 176.768 176.600 -0.805 0.000 1.025 181 K CA -0.396 55.563 56.287 -0.547 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 -0.325 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 2.330 58.596 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 -0.219 118.450 118.700 -0.052 0.000 2.758 183 N HA 0.173 4.913 4.740 -0.001 0.000 0.293 183 N C -1.165 174.359 175.510 0.024 0.000 1.273 183 N CA -0.469 52.594 53.050 0.021 0.000 1.022 183 N CB 0.207 38.712 38.487 0.031 0.000 1.334 183 N HN 0.108 nan 8.380 nan 0.000 0.519 184 L N 1.550 122.767 121.223 -0.010 0.000 2.534 184 L HA 0.222 4.562 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 -1.690 53.139 54.840 -0.018 0.000 0.907 184 L CB 0.204 42.225 42.059 -0.063 0.000 1.164 184 L HN 0.116 nan 8.230 nan 0.000 0.482 185 P HA 0.025 nan 4.420 nan 0.000 0.268 185 P C 0.471 177.615 177.300 -0.259 0.000 1.205 185 P CA -0.088 62.971 63.100 -0.067 0.000 0.771 185 P CB 0.583 32.263 31.700 -0.034 0.000 0.858 186 E N 3.494 123.364 120.200 -0.550 0.000 2.170 186 E HA -0.403 3.947 4.350 -0.001 0.000 0.229 186 E C 1.663 178.019 176.600 -0.406 0.000 1.074 186 E CA 2.187 58.050 56.400 -0.895 0.000 0.930 186 E CB -0.149 29.143 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 4.081 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 2.122 58.441 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 -0.425 119.760 120.200 -0.024 0.000 2.152 188 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 188 E C 1.967 178.543 176.600 -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 1.388 124.137 122.820 -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 -0.113 119.676 119.914 -0.208 0.000 2.392 190 V HA -0.215 3.905 4.120 -0.001 0.000 0.249 190 V C 2.313 178.302 176.094 -0.174 0.000 1.059 190 V CA 3.243 65.373 62.300 -0.283 0.000 1.051 190 V CB -1.135 30.353 31.823 -0.558 0.000 0.658 190 V HN 0.604 nan 8.190 nan 0.000 0.455 191 T N 1.387 115.915 114.554 -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 2.130 64.263 62.100 0.054 0.000 1.166 191 T CB -0.625 68.315 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 -0.097 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 2.377 57.200 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 -0.380 108.345 108.800 -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 1.718 176.498 174.900 -0.200 0.000 1.219 193 G CA 0.936 45.935 45.100 -0.167 0.000 0.791 193 G HN 0.528 nan 8.290 nan 0.000 0.550 194 I N 0.343 120.825 120.570 -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 1.874 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 0.847 121.176 120.400 -0.118 0.000 2.001 195 K HA -0.184 4.136 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 1.456 57.694 56.287 -0.081 0.000 0.932 195 K CB -0.218 32.293 32.500 0.018 0.000 0.715 195 K HN 0.413 nan 8.250 nan 0.000 0.437 196 A N 1.450 123.831 122.820 -0.732 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 -1.071 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 -0.328 120.754 121.223 -0.236 0.000 2.046 197 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 197 L C 2.171 179.004 176.870 -0.061 0.000 1.077 197 L CA 2.531 57.297 54.840 -0.122 0.000 0.747 197 L CB -0.593 41.401 42.059 -0.109 0.000 0.896 197 L HN 0.418 nan 8.230 nan 0.000 0.432 198 K N -0.414 119.957 120.400 -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 2.340 58.629 56.287 0.003 0.000 0.960 198 K CB -0.420 32.094 32.500 0.023 0.000 0.732 198 K HN 0.617 nan 8.250 nan 0.000 0.444 199 S N 0.579 116.335 115.700 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 2.200 60.486 58.200 0.144 0.000 1.159 199 S CB -1.244 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 1.467 117.217 115.700 0.085 0.000 2.523 200 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 200 S C 1.816 176.435 174.600 0.031 0.000 1.062 200 S CA 1.392 59.624 58.200 0.053 0.000 1.207 200 S CB -0.849 62.366 63.200 0.025 0.000 1.151 200 S HN 0.471 nan 8.310 nan 0.000 0.408 201 L N 1.379 122.610 121.223 0.013 0.000 2.353 201 L HA 0.047 4.387 4.340 -0.001 0.000 0.220 201 L C 1.078 177.956 176.870 0.012 0.000 1.133 201 L CA 1.567 56.412 54.840 0.007 0.000 0.798 201 L CB -1.529 40.526 42.059 -0.005 0.000 0.922 201 L HN 0.401 nan 8.230 nan 0.000 0.445 202 E N 0.273 120.485 120.200 0.020 0.000 2.441 202 E HA -0.110 4.239 4.350 -0.001 0.000 0.210 202 E C 1.565 178.179 176.600 0.024 0.000 1.306 202 E CA 0.001 56.415 56.400 0.022 0.000 1.307 202 E CB -0.423 29.294 29.700 0.028 0.000 1.297 202 E HN 0.337 nan 8.360 nan 0.000 0.440 203 E N -0.301 119.911 120.200 0.020 0.000 2.152 203 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 203 E C 1.078 177.686 176.600 0.014 0.000 0.983 203 E CA 0.781 57.192 56.400 0.018 0.000 0.818 203 E CB 0.032 29.741 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 0.571 175.478 174.900 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 0.482 120.690 120.200 0.014 0.000 4.217 205 E HA -0.356 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 2.111 58.520 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 0.538 nan 8.360 nan 0.000 0.299 206 E N 0.345 120.552 120.200 0.012 0.000 2.415 206 E HA 0.077 4.426 4.350 -0.001 0.000 0.260 206 E C 0.977 177.583 176.600 0.010 0.000 1.016 206 E CA 0.389 56.796 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 5.209 126.439 121.223 0.011 0.000 2.395 207 L HA 0.028 4.367 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 1.236 56.080 54.840 0.007 0.000 0.826 207 L CB -0.810 41.256 42.059 0.011 0.000 0.941 207 L HN 0.760 nan 8.230 nan 0.000 0.451 208 K N -0.630 119.775 120.400 0.008 0.000 1.860 208 K HA -0.247 4.072 4.320 -0.001 0.000 0.320 208 K C -0.213 176.394 176.600 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 1.723 124.548 122.820 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 -1.201 50.844 52.037 0.013 0.000 0.882 209 A CB 0.854 19.864 19.000 0.016 0.000 1.152 209 A HN 0.283 nan 8.150 nan 0.000 0.512 210 P HA 0.249 nan 4.420 nan 0.000 0.274 210 P C -0.386 176.896 177.300 -0.029 0.000 1.237 210 P CA -0.226 62.858 63.100 -0.026 0.000 0.793 210 P CB 0.743 32.419 31.700 -0.039 0.000 0.977 211 E N 1.805 121.975 120.200 -0.049 0.000 2.133 211 E HA 0.523 4.872 4.350 -0.001 0.000 0.274 211 E C -1.193 175.350 176.600 -0.096 0.000 0.930 211 E CA -0.640 55.730 56.400 -0.049 0.000 0.770 211 E CB 0.606 30.280 29.700 -0.043 0.000 1.104 211 E HN 0.358 nan 8.360 nan 0.000 0.403 212 I N 2.796 123.291 120.570 -0.125 0.000 2.686 212 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 212 I C -1.783 174.190 176.117 -0.240 0.000 1.114 212 I CA -0.501 60.640 61.300 -0.266 0.000 1.038 212 I CB 1.709 39.407 38.000 -0.504 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 5.218 4.320 -0.001 0.000 0.293 213 A C -1.201 176.480 177.584 0.161 0.000 1.087 213 A CA -0.166 51.910 52.037 0.064 0.000 0.692 213 A CB 1.908 20.962 19.000 0.091 0.000 1.291 213 A HN 0.911 nan 8.150 nan 0.000 0.407 214 S N 0.048 115.964 115.700 0.360 0.000 2.588 214 S HA 0.818 5.287 4.470 -0.001 0.000 0.269 214 S C -0.996 173.642 174.600 0.064 0.000 1.157 214 S CA -0.505 57.865 58.200 0.283 0.000 0.824 214 S CB 1.199 64.589 63.200 0.318 0.000 1.126 214 S HN 1.751 nan 8.310 nan 0.000 0.464 215 I N 0.703 121.121 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.919 4.170 -0.001 0.000 0.302 215 I C -1.351 174.637 176.117 -0.215 0.000 1.188 215 I CA -0.187 60.851 61.300 -0.436 0.000 1.014 215 I CB 2.342 39.665 38.000 -1.128 0.000 1.242 215 I HN 0.943 nan 8.210 nan 0.000 0.430 216 T N 4.901 119.376 114.554 -0.132 0.000 2.893 216 T HA 0.345 4.694 4.350 -0.001 0.000 0.293 216 T C -0.854 173.807 174.700 -0.066 0.000 1.027 216 T CA -0.356 61.706 62.100 -0.063 0.000 0.988 216 T CB 1.577 70.489 68.868 0.072 0.000 1.043 216 T HN 0.513 nan 8.240 nan 0.000 0.461 217 V N 4.958 124.838 119.914 -0.056 0.000 2.790 217 V HA 0.353 4.473 4.120 -0.001 0.000 0.304 217 V C 1.633 177.734 176.094 0.011 0.000 1.142 217 V CA 2.667 64.957 62.300 -0.017 0.000 1.282 217 V CB 0.277 32.091 31.823 -0.015 0.000 0.877 217 V HN 1.560 nan 8.190 nan 0.000 0.504 218 G N 4.450 113.275 108.800 0.042 0.000 2.254 218 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.225 218 G HA3 -0.216 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 0.321 45.451 45.100 0.051 0.000 0.622 218 G HN 1.426 nan 8.290 nan 0.000 0.507 219 N N -0.533 118.172 118.700 0.009 0.000 3.204 219 N HA 0.470 5.210 4.740 -0.001 0.000 0.285 219 N C -0.597 174.742 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.856 39.310 38.487 -0.055 0.000 1.645 219 N HN 0.280 nan 8.380 nan 0.000 0.586 220 K N -0.612 119.552 120.400 -0.393 0.000 2.120 220 K HA 0.199 4.519 4.320 -0.001 0.000 0.245 220 K C -0.567 175.885 176.600 -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 4.911 125.570 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.738 174.731 176.300 0.281 0.000 0.965 222 R CA -0.482 55.734 56.100 0.193 0.000 0.867 222 R CB 0.569 30.939 30.300 0.116 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.136 125.824 120.570 0.196 0.000 2.325 223 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.375 175.891 176.117 0.248 0.000 1.019 223 I CA -0.805 60.617 61.300 0.203 0.000 1.302 223 I CB 0.689 38.747 38.000 0.096 0.000 1.401 223 I HN 0.530 nan 8.210 nan 0.000 0.485 224 Y N 5.261 125.575 120.300 0.023 0.000 2.526 224 Y HA -0.011 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 -0.829 57.285 58.100 0.024 0.000 1.419 224 Y CB 0.068 38.529 38.460 0.001 0.000 1.250 224 Y HN 0.529 nan 8.280 nan 0.000 0.540 225 D N 2.604 123.076 120.400 0.119 0.000 2.313 225 D HA 0.019 4.659 4.640 -0.001 0.000 0.247 225 D C 0.879 177.241 176.300 0.103 0.000 1.094 225 D CA -0.448 53.601 54.000 0.082 0.000 0.925 225 D CB 1.053 41.875 40.800 0.035 0.000 1.188 225 D HN 0.741 nan 8.370 nan 0.000 0.430 226 Q N 0.527 120.372 119.800 0.075 0.000 2.124 226 Q HA -0.328 4.011 4.340 -0.001 0.000 0.215 226 Q C 1.251 177.299 176.000 0.080 0.000 1.015 226 Q CA 2.405 58.249 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 0.342 120.580 120.200 0.063 0.000 2.072 227 E HA -0.174 4.175 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 57.843 56.400 0.056 0.000 0.801 227 E CB -0.212 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 1.343 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 -0.228 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 2.341 64.875 62.300 0.390 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 4.066 4.320 -0.001 0.000 0.203 230 K C 2.220 178.869 176.600 0.080 0.000 1.046 230 K CA 1.788 58.142 56.287 0.111 0.000 0.938 230 K CB -0.199 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 1.324 177.775 176.600 -0.248 0.000 1.050 231 K CA 1.287 57.492 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 0.597 120.569 119.950 0.035 0.000 2.569 232 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 232 F C 1.078 176.884 175.800 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 38.822 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