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_D 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 0.151 122.990 122.820 0.032 0.000 3.089 11 A HA 0.491 4.810 4.320 -0.001 0.000 0.137 11 A C -0.403 177.198 177.584 0.029 0.000 1.386 11 A CA 0.844 52.899 52.037 0.030 0.000 1.843 11 A CB 0.095 19.116 19.000 0.036 0.000 1.765 11 A HN 0.284 nan 8.150 nan 0.000 0.779 12 I N -2.196 118.396 120.570 0.037 0.000 2.508 12 I HA 0.450 4.619 4.170 -0.001 0.000 0.317 12 I C -1.860 174.248 176.117 -0.015 0.000 2.274 12 I CA 0.723 62.029 61.300 0.010 0.000 0.988 12 I CB 0.720 38.715 38.000 -0.009 0.000 1.626 12 I HN 0.283 nan 8.210 nan 0.000 0.570 13 T N 3.104 117.626 114.554 -0.055 0.000 3.133 13 T HA 0.736 5.085 4.350 -0.001 0.000 0.368 13 T C -0.745 173.847 174.700 -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 1.138 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 -1.375 174.577 176.094 -0.237 0.000 1.283 14 V CA -1.632 60.523 62.300 -0.242 0.000 1.065 14 V CB 1.249 33.030 31.823 -0.070 0.000 1.079 14 V HN 0.403 nan 8.190 nan 0.000 0.448 15 F N 2.255 122.186 119.950 -0.031 0.000 2.427 15 F HA 0.652 5.179 4.527 -0.001 0.000 0.352 15 F C 1.308 177.103 175.800 -0.009 0.000 1.100 15 F CA 0.230 58.201 58.000 -0.048 0.000 1.191 15 F CB 1.365 40.335 39.000 -0.050 0.000 1.128 15 F HN 0.799 nan 8.300 nan 0.000 0.533 16 S N 2.948 118.758 115.700 0.183 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 -1.160 57.158 58.200 0.197 0.000 1.000 16 S CB 0.960 64.297 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 1.051 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 -2.902 117.527 120.400 0.049 0.000 2.395 18 D HA 0.151 4.790 4.640 -0.001 0.000 0.213 18 D C 0.897 177.177 176.300 -0.034 0.000 1.110 18 D CA 0.084 54.090 54.000 0.010 0.000 0.835 18 D CB -0.218 40.601 40.800 0.032 0.000 0.965 18 D HN 0.095 nan 8.370 nan 0.000 0.505 19 G N 1.371 110.152 108.800 -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 0.009 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 -1.056 119.421 120.500 -0.039 0.000 2.673 20 R HA 0.552 4.892 4.340 -0.001 0.000 0.281 20 R C -0.470 175.636 176.300 -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 4.082 125.130 121.223 -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 0.102 54.758 54.840 -0.307 0.000 0.970 21 L CB -0.721 41.182 42.059 -0.260 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.402 120.194 119.950 -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 -0.785 0.000 1.087 22 F CA 1.361 59.043 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 -0.091 119.531 119.800 -0.297 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 1.297 121.139 119.914 -0.120 0.000 2.515 24 V HA -0.206 3.913 4.120 -0.001 0.000 0.250 24 V C 1.988 178.062 176.094 -0.033 0.000 1.058 24 V CA 1.536 63.802 62.300 -0.057 0.000 1.064 24 V CB -0.116 31.668 31.823 -0.064 0.000 0.675 24 V HN 0.314 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 1.538 57.940 56.400 0.003 0.000 0.802 25 E CB -0.665 29.029 29.700 -0.011 0.000 0.759 25 E HN 0.671 nan 8.360 nan 0.000 0.447 26 Y N 1.126 121.483 120.300 0.095 0.000 2.193 26 Y HA -0.175 4.374 4.550 -0.001 0.000 0.285 26 Y C 2.471 178.397 175.900 0.043 0.000 1.166 26 Y CA 0.489 58.630 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 0.497 123.432 122.820 0.191 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 1.788 53.892 52.037 0.111 0.000 0.617 27 A CB -0.714 18.329 19.000 0.071 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.404 120.148 120.500 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 1.481 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 0.735 120.993 120.200 0.097 0.000 2.049 29 E HA -0.216 4.133 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 1.632 58.078 56.400 0.077 0.000 0.809 29 E CB -0.465 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 2.559 180.158 177.584 0.024 0.000 1.177 30 A CA 2.424 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 -2.021 117.910 119.914 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 0.785 121.194 120.400 0.015 0.000 2.103 32 K HA -0.106 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 1.905 58.199 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 0.508 nan 8.250 nan 0.000 0.444 33 K N 0.753 121.157 120.400 0.007 0.000 2.569 33 K HA 0.028 4.348 4.320 -0.001 0.000 0.193 33 K C 0.757 177.355 176.600 -0.003 0.000 1.026 33 K CA -0.023 56.265 56.287 0.002 0.000 1.093 33 K CB 0.363 32.865 32.500 0.004 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.258 109.055 108.800 -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 -0.448 174.441 174.900 -0.019 0.000 1.190 34 G CA -0.586 44.506 45.100 -0.013 0.000 0.933 34 G HN 0.083 nan 8.290 nan 0.000 0.503 35 S N -1.544 114.141 115.700 -0.024 0.000 2.587 35 S HA 0.326 4.795 4.470 -0.001 0.000 0.260 35 S C 0.633 175.212 174.600 -0.036 0.000 1.353 35 S CA 0.213 58.396 58.200 -0.028 0.000 0.995 35 S CB 0.656 63.838 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 -0.011 62.061 62.100 -0.048 0.000 1.028 36 T CB 0.601 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 3.896 126.670 122.820 -0.077 0.000 2.606 37 A HA 0.872 5.191 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 -1.916 119.238 121.223 -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 0.255 108.985 108.800 -0.116 0.000 2.623 39 G HA2 0.724 4.683 3.960 -0.001 0.000 0.290 39 G HA3 0.724 4.683 3.960 -0.001 0.000 0.290 39 G C -1.557 173.298 174.900 -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 -0.916 118.676 119.600 -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 1.889 34.528 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.430 121.848 120.400 0.032 0.000 2.154 41 K HA 0.731 5.051 4.320 -0.001 0.000 0.264 41 K C -1.054 175.637 176.600 0.152 0.000 1.008 41 K CA -0.230 56.035 56.287 -0.038 0.000 0.937 41 K CB 0.860 33.340 32.500 -0.034 0.000 1.002 41 K HN 0.571 nan 8.250 nan 0.000 0.469 42 F N -1.178 118.820 119.950 0.081 0.000 3.205 42 F HA 0.606 5.133 4.527 -0.001 0.000 0.336 42 F C 1.161 176.981 175.800 0.034 0.000 1.255 42 F CA -0.725 57.315 58.000 0.066 0.000 0.998 42 F CB -0.336 38.689 39.000 0.043 0.000 1.531 42 F HN 0.493 nan 8.300 nan 0.000 0.521 43 A N 0.784 123.995 122.820 0.652 0.000 1.906 43 A HA -0.344 3.975 4.320 -0.001 0.000 0.236 43 A C 1.162 178.850 177.584 0.173 0.000 1.793 43 A CA 2.855 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 -0.149 175.264 175.510 -0.162 0.000 1.600 44 N CA 0.284 53.328 53.050 -0.010 0.000 0.872 44 N CB 0.693 39.210 38.487 0.049 0.000 1.412 44 N HN 0.754 nan 8.380 nan 0.000 0.489 45 G N -0.273 108.191 108.800 -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 -0.181 119.197 119.914 -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 61.557 62.300 -0.524 0.000 1.008 46 V CB 1.875 33.559 31.823 -0.232 0.000 1.064 46 V HN 1.483 nan 8.190 nan 0.000 0.434 47 L N 3.662 124.956 121.223 0.119 0.000 2.350 47 L HA 0.939 5.278 4.340 -0.001 0.000 0.260 47 L C -1.938 174.980 176.870 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 2.758 124.008 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.127 175.688 176.870 -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 4.825 4.170 -0.001 0.000 0.289 49 I C -1.402 174.650 176.117 -0.110 0.000 1.222 49 I CA 0.160 61.380 61.300 -0.133 0.000 1.046 49 I CB 2.110 40.011 38.000 -0.165 0.000 1.272 49 I HN 0.478 nan 8.210 nan 0.000 0.425 50 S N 4.723 120.365 115.700 -0.098 0.000 2.542 50 S HA 0.564 5.033 4.470 -0.001 0.000 0.293 50 S C -1.328 173.232 174.600 -0.067 0.000 1.089 50 S CA -0.601 57.550 58.200 -0.081 0.000 0.961 50 S CB 1.216 64.370 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 4.799 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 54.033 54.000 -0.042 0.000 0.870 51 D CB 0.519 41.297 40.800 -0.037 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.092 124.476 120.400 -0.028 0.000 2.184 52 K HA 0.134 4.453 4.320 -0.001 0.000 0.259 52 K C -0.276 176.315 176.600 -0.014 0.000 1.119 52 K CA -0.468 55.807 56.287 -0.021 0.000 0.991 52 K CB 0.111 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 -0.527 176.068 176.600 -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 3.224 123.135 119.914 -0.004 0.000 2.850 54 V HA 0.388 4.507 4.120 -0.001 0.000 0.315 54 V C 0.389 176.482 176.094 -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 0.798 nan 8.190 nan 0.000 0.452 55 R N 2.481 122.980 120.500 -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 1.008 57.107 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 0.222 115.922 115.700 0.000 0.000 2.576 56 S HA 0.040 4.509 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 -0.105 58.096 58.200 0.001 0.000 1.021 56 S CB 0.465 63.665 63.200 0.000 0.000 0.887 56 S HN 0.391 nan 8.310 nan 0.000 0.542 57 R N 1.856 122.357 120.500 0.002 0.000 2.193 57 R HA 0.049 4.388 4.340 -0.001 0.000 0.213 57 R C 1.318 177.619 176.300 0.002 0.000 1.055 57 R CA 0.545 56.646 56.100 0.002 0.000 0.995 57 R CB -0.328 29.973 30.300 0.002 0.000 0.893 57 R HN 0.443 nan 8.270 nan 0.000 0.459 58 L N 0.769 121.993 121.223 0.002 0.000 2.551 58 L HA 0.033 4.372 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 55.624 54.840 0.001 0.000 0.851 58 L CB -0.309 41.751 42.059 0.001 0.000 0.959 58 L HN 0.070 nan 8.230 nan 0.000 0.451 59 I N -0.001 120.570 120.570 0.001 0.000 2.581 59 I HA 0.034 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 -0.089 61.211 61.300 0.001 0.000 1.374 59 I CB 0.668 38.668 38.000 -0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.053 125.254 120.200 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 56.234 56.400 0.002 0.000 1.774 60 E CB -0.151 29.550 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 0.674 119.376 118.700 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 55.484 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 4.337 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 0.703 58.902 58.200 -0.002 0.000 1.000 63 S CB -0.302 62.897 63.200 -0.000 0.000 0.797 63 S HN 0.526 nan 8.310 nan 0.000 0.487 64 I N 2.670 123.237 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.232 4.170 -0.001 0.000 0.282 64 I C -0.457 175.650 176.117 -0.015 0.000 1.085 64 I CA -0.231 61.063 61.300 -0.010 0.000 1.677 64 I CB -0.205 37.790 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 0.028 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 0.160 56.545 56.400 -0.025 0.000 0.895 65 E CB 1.147 30.832 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 0.335 56.589 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 2.623 123.145 120.570 -0.079 0.000 2.312 67 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 67 I C -0.378 175.675 176.117 -0.107 0.000 1.031 67 I CA -0.120 61.116 61.300 -0.106 0.000 1.293 67 I CB 1.022 38.955 38.000 -0.112 0.000 1.403 67 I HN 0.118 nan 8.210 nan 0.000 0.484 68 Q N 5.976 125.709 119.800 -0.112 0.000 2.345 68 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 68 Q C -0.997 174.936 176.000 -0.112 0.000 1.054 68 Q CA -0.887 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.153 31.857 28.738 -0.055 0.000 1.339 68 Q HN 0.547 nan 8.270 nan 0.000 0.447 69 L N 2.681 123.845 121.223 -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 0.076 54.859 54.840 -0.095 0.000 0.808 69 L CB 0.745 42.756 42.059 -0.080 0.000 1.149 69 L HN 0.704 nan 8.230 nan 0.000 0.442 70 I N 0.560 121.142 120.570 0.020 0.000 3.339 70 I HA 0.124 4.293 4.170 -0.001 0.000 0.285 70 I C -0.132 176.018 176.117 0.054 0.000 1.201 70 I CA 0.347 61.678 61.300 0.052 0.000 1.434 70 I CB 0.475 38.532 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 -0.248 176.164 176.300 0.186 0.000 1.225 71 D CA -0.472 53.601 54.000 0.120 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 0.344 120.874 120.400 0.217 0.000 2.332 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.209 72 D C 0.452 176.843 176.300 0.151 0.000 0.988 72 D CA 1.479 55.587 54.000 0.180 0.000 0.912 72 D CB -0.001 40.891 40.800 0.154 0.000 0.899 72 D HN 0.432 nan 8.370 nan 0.000 0.477 73 Y N -1.048 119.361 120.300 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 0.288 0.000 1.146 73 Y CA -0.440 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 -1.372 174.834 176.094 0.188 0.000 1.097 74 V CA -0.608 61.922 62.300 0.383 0.000 0.906 74 V CB 1.191 33.166 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 2.377 nan 8.150 nan 0.000 0.427 76 A N -0.633 122.138 122.820 -0.082 0.000 2.572 76 A HA 0.745 5.064 4.320 -0.001 0.000 0.295 76 A C -1.491 175.973 177.584 -0.201 0.000 1.072 76 A CA -0.329 51.600 52.037 -0.180 0.000 0.691 76 A CB 1.366 20.172 19.000 -0.323 0.000 1.291 76 A HN 2.119 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 0.860 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 62.448 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 3.542 118.004 114.554 -0.152 0.000 2.930 78 T HA 0.720 5.070 4.350 -0.001 0.000 0.290 78 T C -1.110 173.536 174.700 -0.090 0.000 1.052 78 T CA -0.181 61.839 62.100 -0.134 0.000 1.017 78 T CB 1.716 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 0.763 116.420 115.700 -0.072 0.000 2.603 79 S HA 0.759 5.228 4.470 -0.001 0.000 0.274 79 S C -0.226 174.358 174.600 -0.027 0.000 1.168 79 S CA 0.544 58.715 58.200 -0.048 0.000 0.963 79 S CB 0.630 63.799 63.200 -0.052 0.000 1.078 79 S HN 1.547 nan 8.310 nan 0.000 0.477 80 G N 3.100 111.891 108.800 -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 -0.939 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 2.135 123.367 121.223 0.015 0.000 2.597 81 L HA 0.099 4.438 4.340 -0.001 0.000 0.271 81 L C 2.432 179.311 176.870 0.015 0.000 1.157 81 L CA 0.949 55.798 54.840 0.015 0.000 0.928 81 L CB 0.210 42.281 42.059 0.021 0.000 1.216 81 L HN 0.809 nan 8.230 nan 0.000 0.481 82 V N 6.008 125.926 119.914 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 64.759 62.300 0.004 0.000 1.030 82 V CB -0.130 31.693 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 2.490 54.543 52.037 0.027 0.000 0.629 83 A CB -1.245 17.769 19.000 0.022 0.000 0.830 83 A HN 0.674 nan 8.150 nan 0.000 0.446 84 D N -0.195 120.241 120.400 0.059 0.000 2.133 84 D HA -0.071 4.568 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 1.644 55.717 54.000 0.121 0.000 0.840 84 D CB -0.366 40.515 40.800 0.136 0.000 0.947 84 D HN 0.466 nan 8.370 nan 0.000 0.452 85 A N 0.585 123.429 122.820 0.040 0.000 1.877 85 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 85 A C 2.143 179.731 177.584 0.007 0.000 1.186 85 A CA 1.765 53.805 52.037 0.005 0.000 0.620 85 A CB -0.550 18.442 19.000 -0.012 0.000 0.822 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 R N -0.428 120.083 120.500 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 2.177 58.290 56.100 0.022 0.000 0.925 86 R CB -0.806 29.508 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 64.288 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 0.420 nan 8.190 nan 0.000 0.455 88 L N -0.623 120.594 121.223 -0.009 0.000 2.217 88 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 88 L C 2.322 179.240 176.870 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 41.580 42.059 -0.218 0.000 0.919 88 L HN 0.232 nan 8.230 nan 0.000 0.442 89 V N -0.735 119.221 119.914 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 -0.504 119.945 120.400 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 1.449 55.487 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 0.454 nan 8.370 nan 0.000 0.456 91 F N 1.708 121.651 119.950 -0.011 0.000 2.069 91 F HA -0.221 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 -0.369 38.599 39.000 -0.052 0.000 0.978 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.583 123.402 122.820 -0.001 0.000 1.940 92 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 92 A C 2.335 179.832 177.584 -0.147 0.000 1.176 92 A CA 1.785 53.764 52.037 -0.097 0.000 0.631 92 A CB -0.799 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 -0.258 120.200 120.500 -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 -0.704 29.585 30.300 -0.018 0.000 0.842 93 R HN 0.820 nan 8.270 nan 0.000 0.430 94 I N -1.857 118.624 120.570 -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 -0.376 37.541 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 1.419 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 1.263 123.975 122.820 -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 1.511 53.481 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 0.529 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 2.050 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 0.267 120.031 119.800 -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 1.656 57.435 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 0.893 121.098 120.200 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 1.082 57.533 56.400 0.086 0.000 0.804 99 E CB 0.176 29.876 29.700 0.000 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 1.349 57.649 56.287 0.021 0.000 0.929 100 K CB -0.317 32.180 32.500 -0.006 0.000 0.713 100 K HN 0.090 nan 8.250 nan 0.000 0.439 101 V N 1.472 121.392 119.914 0.010 0.000 2.759 101 V HA -0.211 3.908 4.120 -0.001 0.000 0.256 101 V C 2.426 178.504 176.094 -0.027 0.000 1.080 101 V CA 2.383 64.678 62.300 -0.008 0.000 1.101 101 V CB -0.251 31.561 31.823 -0.018 0.000 0.698 101 V HN 0.582 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 -0.204 0.000 1.025 102 T CA 1.322 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 1.245 121.525 120.300 -0.034 0.000 2.517 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.284 178.163 175.900 -0.034 0.000 1.125 103 Y CA 0.294 58.374 58.100 -0.033 0.000 1.283 103 Y CB -0.039 38.399 38.460 -0.037 0.000 1.042 103 Y HN 0.544 nan 8.280 nan 0.000 0.547 104 G N -0.269 108.591 108.800 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 4.941 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 57.940 58.200 -0.021 0.000 0.921 105 S CB 1.053 64.230 63.200 -0.038 0.000 1.108 105 S HN 1.545 nan 8.310 nan 0.000 0.456 106 L N 7.273 128.452 121.223 -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 -0.043 41.970 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.276 124.120 119.914 -0.117 0.000 2.307 107 V HA -0.029 4.090 4.120 -0.001 0.000 0.245 107 V C 0.904 176.947 176.094 -0.086 0.000 1.045 107 V CA 1.348 63.587 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 0.059 118.695 118.700 -0.106 0.000 2.443 108 N HA 0.224 4.964 4.740 -0.001 0.000 0.269 108 N C 0.436 175.890 175.510 -0.093 0.000 0.985 108 N CA -0.135 52.868 53.050 -0.079 0.000 0.921 108 N CB 1.384 39.819 38.487 -0.085 0.000 1.195 108 N HN 0.459 nan 8.380 nan 0.000 0.492 109 I N 2.721 123.264 120.570 -0.044 0.000 2.394 109 I HA -0.168 4.002 4.170 -0.001 0.000 0.251 109 I C 1.915 177.905 176.117 -0.211 0.000 1.136 109 I CA 1.281 62.541 61.300 -0.066 0.000 1.425 109 I CB 0.167 38.204 38.000 0.062 0.000 1.079 109 I HN 0.693 nan 8.210 nan 0.000 0.425 110 E N 1.042 121.106 120.200 -0.226 0.000 2.114 110 E HA -0.347 4.003 4.350 -0.001 0.000 0.199 110 E C 1.934 178.261 176.600 -0.455 0.000 1.008 110 E CA 1.776 57.828 56.400 -0.580 0.000 0.810 110 E CB -0.350 29.187 29.700 -0.271 0.000 0.739 110 E HN 0.597 nan 8.360 nan 0.000 0.456 111 N N 0.345 118.880 118.700 -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 54.052 53.050 -0.226 0.000 0.852 111 N CB -0.148 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 1.247 122.304 121.223 -0.275 0.000 2.012 112 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 112 L C 2.360 178.979 176.870 -0.419 0.000 1.073 112 L CA 1.442 56.101 54.840 -0.302 0.000 0.748 112 L CB -1.089 40.794 42.059 -0.295 0.000 0.891 112 L HN 0.002 nan 8.230 nan 0.000 0.431 113 V N -0.491 119.070 119.914 -0.589 0.000 2.343 113 V HA -0.304 3.815 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 2.169 64.063 62.300 -0.677 0.000 1.036 113 V CB -0.410 30.999 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 4.051 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 58.401 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 1.491 57.619 56.100 0.047 0.000 0.943 115 R CB -0.497 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 0.782 120.779 119.914 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 2.080 64.482 62.300 0.170 0.000 1.064 116 V CB -0.369 31.552 31.823 0.163 0.000 0.670 116 V HN 0.546 nan 8.190 nan 0.000 0.461 117 A N -0.350 122.469 122.820 -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 1.983 54.025 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 -0.695 119.715 120.400 0.017 0.000 2.149 118 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 118 D C 2.075 178.403 176.300 0.046 0.000 0.990 118 D CA 1.123 55.147 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 2.270 178.297 176.000 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 28.127 28.738 -0.562 0.000 0.911 119 Q HN 0.395 nan 8.270 nan 0.000 0.418 120 M N -0.002 119.573 119.600 -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 56.655 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 1.087 120.962 119.800 0.126 0.000 2.170 121 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 121 Q C 1.748 177.836 176.000 0.147 0.000 0.976 121 Q CA 1.738 57.607 55.803 0.110 0.000 0.858 121 Q CB -0.189 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 -0.820 119.121 119.800 0.234 0.000 2.061 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.584 177.734 176.000 0.249 0.000 0.984 122 Q CA 1.529 57.499 55.803 0.279 0.000 0.846 122 Q CB -0.149 28.768 28.738 0.299 0.000 0.902 122 Q HN 0.480 nan 8.270 nan 0.000 0.421 123 Y N -0.151 120.222 120.300 0.123 0.000 2.680 123 Y HA -0.079 4.471 4.550 -0.001 0.000 0.303 123 Y C 2.156 178.057 175.900 0.001 0.000 1.166 123 Y CA 0.799 58.937 58.100 0.063 0.000 1.344 123 Y CB -0.259 38.208 38.460 0.011 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.426 114.199 114.554 0.119 0.000 3.023 124 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 124 T C 1.685 176.318 174.700 -0.110 0.000 1.093 124 T CA 1.557 63.657 62.100 -0.000 0.000 1.129 124 T CB -0.021 68.845 68.868 -0.003 0.000 0.899 124 T HN 0.635 nan 8.240 nan 0.000 0.491 125 Q N -1.337 118.368 119.800 -0.159 0.000 2.171 125 Q HA 0.129 4.468 4.340 -0.001 0.000 0.250 125 Q C 0.118 175.911 176.000 -0.344 0.000 0.791 125 Q CA -0.178 55.450 55.803 -0.292 0.000 0.950 125 Q CB -0.124 28.394 28.738 -0.366 0.000 1.151 125 Q HN 0.352 nan 8.270 nan 0.000 0.480 126 Y N 3.133 123.369 120.300 -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 0.987 59.011 58.100 -0.127 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 0.876 109.670 108.800 -0.011 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 1.207 176.100 174.900 -0.011 0.000 1.271 127 G CA -0.038 45.056 45.100 -0.011 0.000 1.003 127 G HN 0.862 nan 8.290 nan 0.000 0.549 128 G N -0.278 108.517 108.800 -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 -0.175 174.713 174.900 -0.019 0.000 0.655 128 G CA 1.310 46.402 45.100 -0.013 0.000 2.105 128 G HN 1.808 nan 8.290 nan 0.000 0.558 129 V N 1.610 121.520 119.914 -0.008 0.000 2.915 129 V HA 0.360 4.480 4.120 -0.001 0.000 0.273 129 V C -0.303 175.822 176.094 0.053 0.000 1.538 129 V CA -1.220 61.091 62.300 0.019 0.000 0.946 129 V CB 1.723 33.533 31.823 -0.022 0.000 1.183 129 V HN 0.720 nan 8.190 nan 0.000 0.446 130 R N 6.484 127.004 120.500 0.034 0.000 2.438 130 R HA 0.490 4.830 4.340 -0.001 0.000 0.287 130 R C -2.347 173.929 176.300 -0.040 0.000 1.077 130 R CA -0.982 55.119 56.100 0.001 0.000 1.034 130 R CB 1.241 31.525 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 -1.184 175.995 177.300 -0.201 0.000 1.244 131 P CA 0.065 63.132 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 -0.069 120.165 120.300 -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 0.306 58.331 58.100 -0.125 0.000 1.306 132 Y CB -0.298 38.054 38.460 -0.179 0.000 1.149 132 Y HN 0.339 nan 8.280 nan 0.000 0.527 133 G N 3.549 112.392 108.800 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 -0.268 119.685 119.914 0.064 0.000 3.167 134 V HA 0.820 4.939 4.120 -0.001 0.000 0.293 134 V C -1.143 174.961 176.094 0.017 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 4.164 119.858 115.700 -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 0.315 121.469 121.223 -0.114 0.000 2.720 136 L HA 0.770 5.110 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 -1.023 53.672 54.840 -0.242 0.000 0.886 136 L CB 0.609 42.462 42.059 -0.344 0.000 1.493 136 L HN 0.749 nan 8.230 nan 0.000 0.407 137 I N -1.809 118.517 120.570 -0.406 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.562 174.291 176.117 -0.441 0.000 1.066 137 I CA -0.529 60.592 61.300 -0.299 0.000 1.053 137 I CB 2.205 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 4.208 124.223 119.950 0.109 0.000 2.443 138 F HA 0.858 5.385 4.527 -0.001 0.000 0.335 138 F C 0.452 176.350 175.800 0.163 0.000 1.104 138 F CA -0.551 57.525 58.000 0.127 0.000 1.013 138 F CB 2.088 41.176 39.000 0.147 0.000 1.136 138 F HN 0.726 nan 8.300 nan 0.000 0.470 139 A N 1.679 124.680 122.820 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 0.255 0.000 0.696 139 A CB 1.657 20.766 19.000 0.182 0.000 1.278 139 A HN 1.255 nan 8.150 nan 0.000 0.405 140 G N -0.151 108.787 108.800 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 -0.131 45.085 45.100 0.194 0.000 0.833 140 G HN 1.482 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 -1.092 175.078 176.117 0.088 0.000 0.999 141 I CA -0.658 60.669 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 5.357 125.791 120.400 0.056 0.000 2.666 142 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 142 D C 0.487 176.790 176.300 0.005 0.000 1.143 142 D CA -0.239 53.778 54.000 0.028 0.000 1.096 142 D CB 0.576 41.395 40.800 0.032 0.000 1.260 142 D HN 0.464 nan 8.370 nan 0.000 0.633 143 Q N -0.669 119.121 119.800 -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 -0.369 28.348 28.738 -0.034 0.000 0.905 143 Q HN 0.611 nan 8.270 nan 0.000 0.429 144 I N -1.309 119.263 120.570 0.003 0.000 2.716 144 I HA 0.169 4.338 4.170 -0.001 0.000 0.259 144 I C 1.198 177.318 176.117 0.006 0.000 1.172 144 I CA 0.577 61.882 61.300 0.009 0.000 1.478 144 I CB 0.019 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 0.345 109.150 108.800 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 -0.414 176.854 177.300 -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 2.384 122.873 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.053 4.340 -0.001 0.000 0.277 147 R C -1.397 174.868 176.300 -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 32.335 30.300 0.132 0.000 1.207 147 R HN 0.297 nan 8.270 nan 0.000 0.463 148 L N 2.668 123.723 121.223 -0.279 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 -0.388 0.000 0.980 148 L CA -0.311 54.420 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 2.752 122.814 119.950 0.186 0.000 2.603 149 F HA 0.669 5.195 4.527 -0.001 0.000 0.317 149 F C -0.413 175.505 175.800 0.197 0.000 1.066 149 F CA -0.620 57.526 58.000 0.244 0.000 0.941 149 F CB 2.078 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 0.070 120.720 120.400 0.416 0.000 2.547 150 D HA 0.529 5.168 4.640 -0.001 0.000 0.231 150 D C -1.561 174.890 176.300 0.252 0.000 1.099 150 D CA -0.492 53.624 54.000 0.195 0.000 0.901 150 D CB 1.862 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 2.077 121.467 119.300 0.150 0.000 2.782 151 C HA 0.569 5.029 4.460 -0.001 0.000 0.328 151 C C -1.451 173.587 174.990 0.080 0.000 1.145 151 C CA -0.430 58.679 59.018 0.153 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 4.137 124.583 120.400 0.077 0.000 2.442 152 D HA 0.466 5.106 4.640 -0.001 0.000 0.254 152 D C -2.288 174.045 176.300 0.054 0.000 1.069 152 D CA -1.739 52.293 54.000 0.054 0.000 1.017 152 D CB 0.848 41.681 40.800 0.055 0.000 1.172 152 D HN 0.194 nan 8.370 nan 0.000 0.561 153 P HA -0.024 nan 4.420 nan 0.000 0.223 153 P C 0.932 178.269 177.300 0.063 0.000 1.144 153 P CA 1.872 65.011 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 -1.058 121.791 122.820 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 1.066 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 -1.686 107.147 108.800 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 1.139 115.731 114.554 0.064 0.000 2.884 156 T HA 0.551 4.901 4.350 -0.001 0.000 0.298 156 T C 0.282 175.045 174.700 0.104 0.000 0.998 156 T CA 0.539 62.682 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 2.593 123.231 120.570 0.113 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.574 174.666 176.117 0.204 0.000 1.066 157 I CA -0.877 60.527 61.300 0.172 0.000 1.053 157 I CB 1.908 39.976 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 1.941 40.419 38.487 -0.014 0.000 1.619 158 N HN 0.588 nan 8.380 nan 0.000 0.476 159 E N 1.056 121.236 120.200 -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 -0.350 55.838 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 2.323 122.452 120.300 -0.284 0.000 2.650 160 Y HA 0.291 4.841 4.550 -0.001 0.000 0.331 160 Y C 0.867 176.636 175.900 -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 0.501 120.881 120.400 -0.033 0.000 2.335 161 K HA 0.649 4.969 4.320 -0.001 0.000 0.195 161 K C -0.855 175.570 176.600 -0.291 0.000 1.058 161 K CA 0.720 56.927 56.287 -0.132 0.000 0.988 161 K CB 0.678 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 -0.898 176.563 177.584 -0.205 0.000 1.050 162 A CA -0.255 51.590 52.037 -0.321 0.000 0.697 162 A CB 1.073 19.666 19.000 -0.679 0.000 1.277 162 A HN 0.017 nan 8.150 nan 0.000 0.411 163 T N -0.928 113.471 114.554 -0.258 0.000 2.686 163 T HA 0.860 5.210 4.350 -0.001 0.000 0.308 163 T C -1.183 173.350 174.700 -0.279 0.000 1.667 163 T CA 0.680 62.567 62.100 -0.355 0.000 0.987 163 T CB 1.061 69.365 68.868 -0.941 0.000 1.652 163 T HN 2.600 nan 8.240 nan 0.000 0.496 164 A N 0.759 123.422 122.820 -0.262 0.000 2.583 164 A HA 0.981 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 51.326 52.037 -0.183 0.000 0.695 164 A CB 1.547 20.472 19.000 -0.124 0.000 1.290 164 A HN 1.130 nan 8.150 nan 0.000 0.419 165 I N -2.176 118.319 120.570 -0.124 0.000 3.021 165 I HA 0.675 4.845 4.170 -0.001 0.000 0.305 165 I C 0.379 176.453 176.117 -0.071 0.000 1.434 165 I CA 1.225 62.466 61.300 -0.098 0.000 0.969 165 I CB 1.869 39.801 38.000 -0.114 0.000 1.328 165 I HN 2.312 nan 8.210 nan 0.000 0.486 166 G N 2.153 110.923 108.800 -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 -0.131 115.557 115.700 -0.020 0.000 2.361 167 S HA 0.107 4.576 4.470 -0.001 0.000 0.214 167 S C 2.229 176.825 174.600 -0.008 0.000 1.034 167 S CA 2.400 60.593 58.200 -0.011 0.000 1.025 167 S CB -0.991 62.203 63.200 -0.010 0.000 0.996 167 S HN 2.082 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 0.113 4.073 3.960 -0.001 0.000 0.258 168 G HA3 0.113 4.073 3.960 -0.001 0.000 0.258 168 G C 0.828 175.722 174.900 -0.009 0.000 1.348 168 G CA -0.102 44.995 45.100 -0.005 0.000 1.319 168 G HN 0.585 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 4.179 4.320 -0.001 0.000 0.214 169 K C 1.829 178.427 176.600 -0.002 0.000 1.049 169 K CA 1.667 57.941 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 0.448 120.855 120.400 0.011 0.000 2.157 170 D HA -0.252 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 55.669 54.000 0.024 0.000 0.854 170 D CB -0.179 40.637 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 17.868 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.395 119.550 119.914 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 2.592 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 -0.155 119.777 119.914 0.030 0.000 2.332 173 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 173 V C 2.627 178.773 176.094 0.087 0.000 1.055 173 V CA 2.857 65.176 62.300 0.032 0.000 1.038 173 V CB -0.293 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 -0.206 115.556 115.700 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 1.687 59.954 58.200 0.111 0.000 0.988 174 S CB -0.518 62.730 63.200 0.080 0.000 0.838 174 S HN 0.715 nan 8.310 nan 0.000 0.462 175 F N 2.915 122.881 119.950 0.026 0.000 2.069 175 F HA -0.132 4.394 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 1.129 59.150 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 0.566 122.050 121.223 0.434 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 2.146 57.173 54.840 0.312 0.000 0.745 176 L CB -1.937 40.189 42.059 0.111 0.000 0.892 176 L HN 0.237 nan 8.230 nan 0.000 0.431 177 E N 0.077 120.382 120.200 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 58.319 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 -0.206 120.380 120.500 0.144 0.000 2.051 178 R HA 0.083 4.423 4.340 -0.001 0.000 0.218 178 R C 1.382 177.752 176.300 0.116 0.000 1.188 178 R CA 1.027 57.181 56.100 0.090 0.000 0.992 178 R CB -0.043 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 0.272 120.578 120.200 0.177 0.000 2.403 179 E HA -0.051 4.298 4.350 -0.001 0.000 0.188 179 E C -0.918 175.833 176.600 0.250 0.000 1.056 179 E CA -0.316 56.205 56.400 0.201 0.000 0.892 179 E CB 0.235 30.075 29.700 0.233 0.000 1.049 179 E HN 0.241 nan 8.360 nan 0.000 0.465 180 Y N 2.024 122.411 120.300 0.146 0.000 2.465 180 Y HA 0.118 4.667 4.550 -0.001 0.000 0.331 180 Y C -0.199 175.749 175.900 0.080 0.000 1.102 180 Y CA -0.416 57.749 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 -0.314 nan 8.280 nan 0.000 0.525 181 K N 5.603 125.578 120.400 -0.709 0.000 2.316 181 K HA 0.181 4.500 4.320 -0.001 0.000 0.267 181 K C 0.652 176.768 176.600 -0.806 0.000 1.025 181 K CA -0.396 55.563 56.287 -0.547 0.000 0.896 181 K CB 1.013 33.364 32.500 -0.250 0.000 1.124 181 K HN 0.825 nan 8.250 nan 0.000 0.451 182 E N 3.343 123.228 120.200 -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 58.595 56.400 -0.224 0.000 0.975 182 E CB -0.179 29.494 29.700 -0.047 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 -1.164 174.360 175.510 0.024 0.000 1.273 183 N CA -0.469 52.594 53.050 0.021 0.000 1.022 183 N CB 0.206 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 1.551 122.768 121.223 -0.011 0.000 2.534 184 L HA 0.221 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 53.142 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 0.115 nan 8.230 nan 0.000 0.482 185 P HA 0.026 nan 4.420 nan 0.000 0.268 185 P C 0.470 177.615 177.300 -0.259 0.000 1.205 185 P CA -0.090 62.970 63.100 -0.067 0.000 0.771 185 P CB 0.585 32.264 31.700 -0.034 0.000 0.858 186 E N 3.496 123.366 120.200 -0.550 0.000 2.170 186 E HA -0.403 3.947 4.350 -0.001 0.000 0.229 186 E C 1.662 178.018 176.600 -0.406 0.000 1.074 186 E CA 2.187 58.051 56.400 -0.894 0.000 0.930 186 E CB -0.149 29.144 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 2.084 178.712 176.600 0.046 0.000 1.049 187 K CA 2.121 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 -0.423 119.762 120.200 -0.024 0.000 2.152 188 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 188 E C 1.968 178.543 176.600 -0.041 0.000 0.983 188 E CA 0.743 57.138 56.400 -0.009 0.000 0.818 188 E CB -0.034 29.656 29.700 -0.017 0.000 0.758 188 E HN 0.408 nan 8.360 nan 0.000 0.467 189 A N 1.388 124.138 122.820 -0.117 0.000 1.877 189 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 189 A C 2.468 179.987 177.584 -0.108 0.000 1.186 189 A CA 1.454 53.433 52.037 -0.096 0.000 0.620 189 A CB -0.936 17.971 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 -1.136 30.352 31.823 -0.558 0.000 0.658 190 V HN 0.604 nan 8.190 nan 0.000 0.455 191 T N 1.387 115.916 114.554 -0.043 0.000 2.595 191 T HA -0.204 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 68.314 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 4.241 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 2.380 57.202 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 -0.382 108.342 108.800 -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 0.935 45.935 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 2.683 178.738 176.117 -0.103 0.000 1.125 194 I CA 1.874 63.109 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 0.847 121.177 120.400 -0.118 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 1.457 57.695 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 1.449 123.829 122.820 -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 1.605 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 -0.329 120.752 121.223 -0.236 0.000 2.046 197 L HA -0.133 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 2.529 57.296 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 58.626 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 0.581 116.337 115.700 0.093 0.000 2.407 199 S HA -0.331 4.139 4.470 -0.001 0.000 0.244 199 S C 2.111 176.769 174.600 0.097 0.000 1.077 199 S CA 2.200 60.486 58.200 0.144 0.000 1.159 199 S CB -1.246 62.146 63.200 0.320 0.000 1.045 199 S HN 0.461 nan 8.310 nan 0.000 0.438 200 S N 1.469 117.220 115.700 0.085 0.000 2.523 200 S HA -0.077 4.392 4.470 -0.001 0.000 0.226 200 S C 1.816 176.435 174.600 0.031 0.000 1.062 200 S CA 1.392 59.624 58.200 0.053 0.000 1.207 200 S CB -0.850 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 1.381 122.612 121.223 0.013 0.000 2.353 201 L HA 0.046 4.385 4.340 -0.001 0.000 0.220 201 L C 1.086 177.963 176.870 0.012 0.000 1.133 201 L CA 1.572 56.416 54.840 0.007 0.000 0.798 201 L CB -1.533 40.523 42.059 -0.005 0.000 0.922 201 L HN 0.401 nan 8.230 nan 0.000 0.445 202 E N 0.272 120.484 120.200 0.020 0.000 2.441 202 E HA -0.111 4.239 4.350 -0.001 0.000 0.210 202 E C 1.567 178.181 176.600 0.024 0.000 1.306 202 E CA 0.002 56.415 56.400 0.022 0.000 1.307 202 E CB -0.424 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 -0.301 119.911 120.200 0.020 0.000 2.152 203 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 203 E C 1.079 177.687 176.600 0.014 0.000 0.983 203 E CA 0.782 57.193 56.400 0.018 0.000 0.818 203 E CB 0.031 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 0.572 175.479 174.900 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 0.483 120.691 120.200 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 0.344 120.551 120.200 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 56.795 56.400 0.011 0.000 0.924 206 E CB 0.257 29.963 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 0.757 177.630 176.870 0.005 0.000 1.130 207 L CA 1.236 56.081 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 -0.632 119.773 120.400 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 57.952 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 1.724 124.549 122.820 0.009 0.000 2.316 209 A HA 0.581 4.900 4.320 -0.001 0.000 0.324 209 A C -2.524 175.062 177.584 0.003 0.000 1.375 209 A CA -1.201 50.844 52.037 0.013 0.000 0.882 209 A CB 0.852 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 0.249 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 0.742 32.418 31.700 -0.039 0.000 0.977 211 E N 1.800 121.971 120.200 -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 55.731 56.400 -0.049 0.000 0.770 211 E CB 0.604 30.278 29.700 -0.043 0.000 1.104 211 E HN 0.358 nan 8.360 nan 0.000 0.403 212 I N 2.799 123.294 120.570 -0.124 0.000 2.686 212 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 212 I C -1.781 174.193 176.117 -0.239 0.000 1.114 212 I CA -0.501 60.639 61.300 -0.266 0.000 1.038 212 I CB 1.708 39.406 38.000 -0.503 0.000 1.238 212 I HN 0.645 nan 8.210 nan 0.000 0.420 213 A N 4.522 127.232 122.820 -0.183 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 51.909 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 0.046 115.963 115.700 0.360 0.000 2.588 214 S HA 0.817 5.287 4.470 -0.001 0.000 0.269 214 S C -0.997 173.642 174.600 0.064 0.000 1.157 214 S CA -0.505 57.865 58.200 0.283 0.000 0.824 214 S CB 1.198 64.588 63.200 0.318 0.000 1.126 214 S HN 1.749 nan 8.310 nan 0.000 0.464 215 I N 0.707 121.125 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.920 4.170 -0.001 0.000 0.302 215 I C -1.349 174.639 176.117 -0.215 0.000 1.188 215 I CA -0.188 60.850 61.300 -0.436 0.000 1.014 215 I CB 2.342 39.666 38.000 -1.126 0.000 1.242 215 I HN 0.943 nan 8.210 nan 0.000 0.430 216 T N 4.898 119.373 114.554 -0.132 0.000 2.893 216 T HA 0.345 4.694 4.350 -0.001 0.000 0.293 216 T C -0.853 173.807 174.700 -0.066 0.000 1.027 216 T CA -0.357 61.705 62.100 -0.064 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 4.955 124.835 119.914 -0.056 0.000 2.790 217 V HA 0.353 4.472 4.120 -0.001 0.000 0.304 217 V C 1.634 177.734 176.094 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 1.561 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 0.322 45.452 45.100 0.051 0.000 0.622 218 G HN 1.427 nan 8.290 nan 0.000 0.507 219 N N -0.535 118.170 118.700 0.009 0.000 3.204 219 N HA 0.470 5.209 4.740 -0.001 0.000 0.285 219 N C -0.597 174.742 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.855 39.309 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 4.518 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 -0.313 55.651 56.287 -0.538 0.000 0.906 220 K CB 0.323 32.585 32.500 -0.397 0.000 1.051 220 K HN 0.348 nan 8.250 nan 0.000 0.491 221 Y N 1.005 121.183 120.300 -0.203 0.000 2.480 221 Y HA 0.009 4.558 4.550 -0.001 0.000 0.338 221 Y C 0.557 176.442 175.900 -0.024 0.000 1.220 221 Y CA 0.525 58.584 58.100 -0.068 0.000 1.430 221 Y CB 0.675 39.114 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 -1.739 174.730 176.300 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 5.141 125.829 120.570 0.196 0.000 2.325 223 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.374 175.892 176.117 0.248 0.000 1.019 223 I CA -0.805 60.617 61.300 0.203 0.000 1.302 223 I CB 0.686 38.744 38.000 0.096 0.000 1.401 223 I HN 0.530 nan 8.210 nan 0.000 0.485 224 Y N 5.265 125.579 120.300 0.023 0.000 2.526 224 Y HA -0.012 4.537 4.550 -0.001 0.000 0.330 224 Y C 0.968 176.885 175.900 0.029 0.000 1.156 224 Y CA -0.826 57.288 58.100 0.024 0.000 1.419 224 Y CB 0.067 38.528 38.460 0.001 0.000 1.250 224 Y HN 0.530 nan 8.280 nan 0.000 0.540 225 D N 2.605 123.076 120.400 0.118 0.000 2.313 225 D HA 0.020 4.659 4.640 -0.001 0.000 0.247 225 D C 0.879 177.241 176.300 0.103 0.000 1.094 225 D CA -0.449 53.601 54.000 0.082 0.000 0.925 225 D CB 1.053 41.874 40.800 0.035 0.000 1.188 225 D HN 0.741 nan 8.370 nan 0.000 0.430 226 Q N 0.526 120.371 119.800 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 57.842 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 1.342 57.862 56.400 0.201 0.000 0.801 228 E CB -0.062 29.705 29.700 0.111 0.000 0.746 228 E HN 0.162 nan 8.360 nan 0.000 0.450 229 V N 1.000 121.143 119.914 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 2.341 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 -0.116 120.396 120.400 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 1.791 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 -0.351 120.089 120.400 0.068 0.000 2.097 231 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 231 K C 1.326 177.778 176.600 -0.248 0.000 1.050 231 K CA 1.291 57.495 56.287 -0.137 0.000 0.938 231 K CB 0.009 32.341 32.500 -0.279 0.000 0.718 231 K HN 0.080 nan 8.250 nan 0.000 0.442 232 F N 0.598 120.570 119.950 0.035 0.000 2.569 232 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 232 F C 1.079 176.885 175.800 0.011 0.000 1.115 232 F CA -0.503 57.511 58.000 0.023 0.000 1.450 232 F CB -0.196 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