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_A 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 -0.402 177.199 177.584 0.029 0.000 1.386 11 A CA 0.844 52.899 52.037 0.030 0.000 1.843 11 A CB 0.096 19.117 19.000 0.036 0.000 1.765 11 A HN 0.284 nan 8.150 nan 0.000 0.779 12 I N -2.197 118.395 120.570 0.037 0.000 2.508 12 I HA 0.450 4.619 4.170 -0.001 0.000 0.317 12 I C -1.861 174.247 176.117 -0.015 0.000 2.274 12 I CA 0.723 62.029 61.300 0.010 0.000 0.988 12 I CB 0.720 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 3.103 117.625 114.554 -0.055 0.000 3.077 13 T HA 0.736 5.085 4.350 -0.001 0.000 0.359 13 T C -0.745 173.847 174.700 -0.180 0.000 1.108 13 T CA 0.019 62.048 62.100 -0.119 0.000 1.170 13 T CB 0.208 69.001 68.868 -0.126 0.000 1.045 13 T HN 1.139 nan 8.240 nan 0.000 0.505 14 V N -1.372 118.425 119.914 -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 0.229 58.200 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 2.948 118.757 115.700 0.182 0.000 2.614 16 S HA 0.297 4.766 4.470 -0.001 0.000 0.265 16 S C -1.971 172.713 174.600 0.140 0.000 1.303 16 S CA -1.160 57.158 58.200 0.197 0.000 1.000 16 S CB 0.959 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 1.050 64.197 63.100 0.077 0.000 0.773 17 P CB -0.112 31.636 31.700 0.080 0.000 0.772 18 D N -2.903 117.526 120.400 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 -0.217 40.602 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 0.009 0.000 1.082 19 G CA -0.406 44.660 45.100 -0.056 0.000 0.863 19 G HN 0.384 nan 8.290 nan 0.000 0.495 20 R N -1.056 119.421 120.500 -0.039 0.000 2.673 20 R HA 0.553 4.892 4.340 -0.001 0.000 0.281 20 R C -0.471 175.636 176.300 -0.323 0.000 0.991 20 R CA -1.156 54.808 56.100 -0.226 0.000 0.896 20 R CB 1.246 31.230 30.300 -0.528 0.000 1.201 20 R HN 0.045 nan 8.270 nan 0.000 0.457 21 L N 4.081 125.129 121.223 -0.292 0.000 2.358 21 L HA 0.196 4.535 4.340 -0.001 0.000 0.274 21 L C 0.734 177.392 176.870 -0.354 0.000 1.136 21 L CA 0.101 54.757 54.840 -0.307 0.000 0.970 21 L CB -0.718 41.185 42.059 -0.260 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.403 120.195 119.950 -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 1.360 59.042 58.000 -0.530 0.000 1.274 22 F CB -0.150 38.538 39.000 -0.520 0.000 1.009 22 F HN 0.512 nan 8.300 nan 0.000 0.485 23 Q N -0.091 119.531 119.800 -0.296 0.000 2.096 23 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 23 Q C 2.684 178.616 176.000 -0.114 0.000 0.982 23 Q CA 1.407 57.099 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 -0.207 3.913 4.120 -0.001 0.000 0.250 24 V C 1.989 178.063 176.094 -0.033 0.000 1.058 24 V CA 1.538 63.803 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 0.315 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 -0.195 4.155 4.350 -0.001 0.000 0.191 25 E C 2.174 178.870 176.600 0.161 0.000 0.991 25 E CA 1.540 57.942 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 4.374 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 0.497 123.431 122.820 0.191 0.000 1.858 27 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 27 A C 2.394 180.033 177.584 0.092 0.000 1.190 27 A CA 1.788 53.892 52.037 0.111 0.000 0.617 27 A CB -0.715 18.328 19.000 0.071 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.403 120.148 120.500 0.085 0.000 2.133 28 R HA -0.175 4.164 4.340 -0.001 0.000 0.247 28 R C 2.060 178.402 176.300 0.070 0.000 1.151 28 R CA 1.482 57.623 56.100 0.068 0.000 0.971 28 R CB -0.414 29.923 30.300 0.063 0.000 0.866 28 R HN 0.504 nan 8.270 nan 0.000 0.447 29 E N 0.734 120.992 120.200 0.097 0.000 2.049 29 E HA -0.216 4.134 4.350 -0.001 0.000 0.198 29 E C 2.115 178.745 176.600 0.050 0.000 1.007 29 E CA 1.632 58.078 56.400 0.077 0.000 0.809 29 E CB -0.465 29.289 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 2.425 54.483 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 -2.024 117.907 119.914 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 2.323 64.631 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 -0.105 4.214 4.320 -0.001 0.000 0.207 32 K C 1.983 178.586 176.600 0.005 0.000 1.048 32 K CA 1.904 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 0.508 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 0.756 177.354 176.600 -0.003 0.000 1.026 33 K CA -0.024 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 0.257 109.053 108.800 -0.006 0.000 2.502 34 G HA2 0.146 4.106 3.960 -0.001 0.000 0.305 34 G HA3 0.146 4.106 3.960 -0.001 0.000 0.305 34 G C -0.448 174.441 174.900 -0.019 0.000 1.190 34 G CA -0.586 44.506 45.100 -0.013 0.000 0.933 34 G HN 0.084 nan 8.290 nan 0.000 0.503 35 S N -1.544 114.142 115.700 -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 0.214 58.397 58.200 -0.028 0.000 0.995 35 S CB 0.656 63.837 63.200 -0.031 0.000 0.912 35 S HN 0.740 nan 8.310 nan 0.000 0.568 36 T N 1.118 115.649 114.554 -0.039 0.000 2.829 36 T HA 0.696 5.046 4.350 -0.001 0.000 0.282 36 T C -0.640 174.023 174.700 -0.062 0.000 0.990 36 T CA -0.011 62.060 62.100 -0.048 0.000 1.028 36 T CB 0.602 69.446 68.868 -0.040 0.000 0.951 36 T HN 0.949 nan 8.240 nan 0.000 0.460 37 A N 3.894 126.668 122.820 -0.077 0.000 2.606 37 A HA 0.872 5.192 4.320 -0.001 0.000 0.293 37 A C -1.330 176.189 177.584 -0.109 0.000 1.082 37 A CA -0.892 51.090 52.037 -0.092 0.000 0.685 37 A CB 1.195 20.138 19.000 -0.096 0.000 1.284 37 A HN 1.284 nan 8.150 nan 0.000 0.408 38 L N -1.917 119.237 121.223 -0.115 0.000 2.801 38 L HA 1.071 5.410 4.340 -0.001 0.000 0.264 38 L C -0.177 176.624 176.870 -0.115 0.000 1.086 38 L CA -0.348 54.415 54.840 -0.129 0.000 0.920 38 L CB 1.549 43.531 42.059 -0.129 0.000 1.529 38 L HN 1.643 nan 8.230 nan 0.000 0.399 39 G N 0.254 108.985 108.800 -0.116 0.000 2.623 39 G HA2 0.723 4.683 3.960 -0.001 0.000 0.290 39 G HA3 0.723 4.683 3.960 -0.001 0.000 0.290 39 G C -1.558 173.298 174.900 -0.075 0.000 1.437 39 G CA -0.354 44.701 45.100 -0.075 0.000 0.798 39 G HN 1.181 nan 8.290 nan 0.000 0.488 40 M N -0.915 118.677 119.600 -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 1.890 34.529 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.430 121.849 120.400 0.031 0.000 2.154 41 K HA 0.731 5.050 4.320 -0.001 0.000 0.264 41 K C -1.054 175.637 176.600 0.152 0.000 1.008 41 K CA -0.230 56.034 56.287 -0.038 0.000 0.937 41 K CB 0.860 33.339 32.500 -0.035 0.000 1.002 41 K HN 0.571 nan 8.250 nan 0.000 0.469 42 F N -1.178 118.821 119.950 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 -0.337 38.688 39.000 0.043 0.000 1.531 42 F HN 0.493 nan 8.300 nan 0.000 0.521 43 A N 0.783 123.995 122.820 0.652 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 2.854 55.114 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 -1.819 116.969 118.700 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 53.328 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 0.754 nan 8.380 nan 0.000 0.489 45 G N -0.274 108.190 108.800 -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 -2.045 172.164 174.900 -1.151 0.000 1.243 45 G CA -0.267 44.396 45.100 -0.729 0.000 0.843 45 G HN 0.083 nan 8.290 nan 0.000 0.486 46 V N -0.180 119.198 119.914 -0.893 0.000 3.120 46 V HA 0.830 4.949 4.120 -0.001 0.000 0.303 46 V C -1.521 174.504 176.094 -0.115 0.000 1.238 46 V CA -0.429 61.557 62.300 -0.524 0.000 1.008 46 V CB 1.874 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 3.663 124.957 121.223 0.119 0.000 2.350 47 L HA 0.939 5.278 4.340 -0.001 0.000 0.260 47 L C -1.937 174.980 176.870 0.079 0.000 1.015 47 L CA -0.798 54.153 54.840 0.183 0.000 0.821 47 L CB 2.137 44.331 42.059 0.225 0.000 1.370 47 L HN 0.626 nan 8.230 nan 0.000 0.416 48 L N 2.757 124.007 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.126 175.688 176.870 -0.093 0.000 0.997 48 L CA -0.353 54.475 54.840 -0.020 0.000 0.818 48 L CB 1.969 44.025 42.059 -0.004 0.000 1.310 48 L HN 0.745 nan 8.230 nan 0.000 0.416 49 I N 1.985 122.490 120.570 -0.109 0.000 2.649 49 I HA 0.655 4.824 4.170 -0.001 0.000 0.289 49 I C -1.401 174.650 176.117 -0.110 0.000 1.222 49 I CA 0.160 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 4.722 120.363 115.700 -0.098 0.000 2.542 50 S HA 0.564 5.033 4.470 -0.001 0.000 0.293 50 S C -1.326 173.234 174.600 -0.067 0.000 1.089 50 S CA -0.600 57.551 58.200 -0.081 0.000 0.961 50 S CB 1.215 64.369 63.200 -0.076 0.000 1.062 50 S HN 0.697 nan 8.310 nan 0.000 0.483 51 D N 2.557 122.923 120.400 -0.057 0.000 2.336 51 D HA 0.159 4.798 4.640 -0.001 0.000 0.249 51 D C -0.373 175.907 176.300 -0.034 0.000 1.213 51 D CA 0.059 54.034 54.000 -0.042 0.000 0.870 51 D CB 0.518 41.296 40.800 -0.037 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.092 124.476 120.400 -0.028 0.000 2.184 52 K HA 0.134 4.453 4.320 -0.001 0.000 0.259 52 K C -0.277 176.315 176.600 -0.014 0.000 1.119 52 K CA -0.468 55.807 56.287 -0.021 0.000 0.991 52 K CB 0.111 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 2.683 123.074 120.400 -0.014 0.000 2.284 53 K HA 0.141 4.461 4.320 -0.001 0.000 0.287 53 K C -0.528 176.068 176.600 -0.007 0.000 1.081 53 K CA -0.372 55.910 56.287 -0.009 0.000 0.910 53 K CB 1.647 34.141 32.500 -0.010 0.000 1.088 53 K HN 0.195 nan 8.250 nan 0.000 0.478 54 V N 3.223 123.135 119.914 -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 2.480 122.979 120.500 -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 57.107 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 0.223 115.923 115.700 0.000 0.000 2.576 56 S HA 0.039 4.509 4.470 -0.001 0.000 0.272 56 S C 0.849 175.450 174.600 0.001 0.000 1.352 56 S CA -0.104 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 1.858 122.359 120.500 0.002 0.000 2.193 57 R HA 0.049 4.388 4.340 -0.001 0.000 0.213 57 R C 1.317 177.618 176.300 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 -0.308 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 -0.002 120.569 120.570 0.001 0.000 2.581 59 I HA 0.035 4.204 4.170 -0.001 0.000 0.288 59 I C 1.161 177.279 176.117 0.001 0.000 1.047 59 I CA -0.089 61.211 61.300 0.001 0.000 1.374 59 I CB 0.669 38.669 38.000 -0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.049 125.250 120.200 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 -0.166 56.235 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 -0.129 119.672 119.800 0.002 0.000 2.375 61 Q HA -0.433 3.906 4.340 -0.001 0.000 0.443 61 Q C 1.258 177.259 176.000 0.002 0.000 0.608 61 Q CA 2.039 57.843 55.803 0.003 0.000 0.954 61 Q CB -1.353 27.388 28.738 0.005 0.000 2.600 61 Q HN 0.371 nan 8.270 nan 0.000 0.974 62 N N 0.673 119.375 118.700 0.004 0.000 2.144 62 N HA -0.250 4.490 4.740 -0.001 0.000 0.195 62 N C 1.299 176.809 175.510 -0.001 0.000 1.006 62 N CA 2.431 55.483 53.050 0.003 0.000 0.880 62 N CB -0.452 38.039 38.487 0.007 0.000 1.018 62 N HN 0.539 nan 8.380 nan 0.000 0.443 63 S N 0.663 116.363 115.700 -0.000 0.000 2.423 63 S HA -0.132 4.337 4.470 -0.001 0.000 0.238 63 S C 1.411 176.008 174.600 -0.005 0.000 1.028 63 S CA 0.702 58.901 58.200 -0.002 0.000 1.000 63 S CB -0.302 62.897 63.200 -0.000 0.000 0.797 63 S HN 0.525 nan 8.310 nan 0.000 0.487 64 I N 2.671 123.238 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.231 4.170 -0.001 0.000 0.282 64 I C -0.457 175.651 176.117 -0.015 0.000 1.085 64 I CA -0.230 61.064 61.300 -0.010 0.000 1.677 64 I CB -0.206 37.789 38.000 -0.009 0.000 1.460 64 I HN -0.019 nan 8.210 nan 0.000 0.693 65 E N 3.835 124.025 120.200 -0.017 0.000 2.299 65 E HA 0.028 4.378 4.350 -0.001 0.000 0.272 65 E C 0.414 176.994 176.600 -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 32.954 32.500 -0.053 0.000 0.795 66 K HN 0.386 nan 8.250 nan 0.000 0.477 67 I N 2.622 123.145 120.570 -0.079 0.000 2.312 67 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 67 I C -0.378 175.675 176.117 -0.107 0.000 1.031 67 I CA -0.121 61.115 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 5.975 125.708 119.800 -0.112 0.000 2.345 68 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 68 Q C -0.997 174.936 176.000 -0.112 0.000 1.054 68 Q CA -0.887 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.152 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 2.680 123.844 121.223 -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 0.075 54.858 54.840 -0.095 0.000 0.808 69 L CB 0.746 42.757 42.059 -0.080 0.000 1.149 69 L HN 0.704 nan 8.230 nan 0.000 0.442 70 I N 0.559 121.141 120.570 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 38.532 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 4.637 4.640 -0.001 0.000 0.249 71 D C -0.247 176.164 176.300 0.186 0.000 1.225 71 D CA -0.472 53.601 54.000 0.120 0.000 0.748 71 D CB 0.710 41.584 40.800 0.123 0.000 1.326 71 D HN -0.170 nan 8.370 nan 0.000 0.426 72 D N 0.342 120.872 120.400 0.216 0.000 2.332 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.209 72 D C 0.453 176.843 176.300 0.151 0.000 0.988 72 D CA 1.479 55.587 54.000 0.179 0.000 0.912 72 D CB -0.001 40.891 40.800 0.153 0.000 0.899 72 D HN 0.432 nan 8.370 nan 0.000 0.477 73 Y N -1.046 119.363 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.885 4.550 -0.001 0.000 0.246 73 Y C 0.271 176.344 175.900 0.287 0.000 1.146 73 Y CA -0.440 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 0.308 120.492 119.914 0.450 0.000 2.711 74 V HA 0.904 5.023 4.120 -0.001 0.000 0.304 74 V C -1.372 174.835 176.094 0.188 0.000 1.097 74 V CA -0.609 61.921 62.300 0.383 0.000 0.906 74 V CB 1.191 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 5.054 127.929 122.820 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 5.065 4.320 -0.001 0.000 0.295 76 A C -1.490 175.973 177.584 -0.201 0.000 1.072 76 A CA -0.330 51.599 52.037 -0.180 0.000 0.691 76 A CB 1.366 20.172 19.000 -0.323 0.000 1.291 76 A HN 2.118 nan 8.150 nan 0.000 0.404 77 V N 0.470 120.241 119.914 -0.239 0.000 2.789 77 V HA 0.859 4.979 4.120 -0.001 0.000 0.311 77 V C -0.293 175.677 176.094 -0.207 0.000 1.073 77 V CA 0.257 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 3.541 118.004 114.554 -0.152 0.000 2.930 78 T HA 0.721 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 0.763 116.421 115.700 -0.072 0.000 2.603 79 S HA 0.759 5.228 4.470 -0.001 0.000 0.274 79 S C -0.225 174.359 174.600 -0.027 0.000 1.168 79 S CA 0.544 58.715 58.200 -0.048 0.000 0.963 79 S CB 0.630 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 -0.938 44.162 45.100 0.001 0.000 1.056 80 G HN 0.750 nan 8.290 nan 0.000 0.471 81 L N 2.135 123.367 121.223 0.015 0.000 2.597 81 L HA 0.099 4.439 4.340 -0.001 0.000 0.271 81 L C 2.432 179.311 176.870 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 42.282 42.059 0.021 0.000 1.216 81 L HN 0.810 nan 8.230 nan 0.000 0.481 82 V N 6.008 125.926 119.914 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 2.457 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 -0.381 122.449 122.820 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 2.489 54.542 52.037 0.027 0.000 0.629 83 A CB -1.244 17.769 19.000 0.022 0.000 0.830 83 A HN 0.673 nan 8.150 nan 0.000 0.446 84 D N -0.193 120.243 120.400 0.059 0.000 2.133 84 D HA -0.072 4.567 4.640 -0.001 0.000 0.195 84 D C 2.185 178.538 176.300 0.088 0.000 0.997 84 D CA 1.647 55.720 54.000 0.121 0.000 0.840 84 D CB -0.367 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 0.583 123.427 122.820 0.040 0.000 1.877 85 A HA -0.209 4.111 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 -0.427 120.083 120.500 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 2.119 178.249 176.094 0.059 0.000 1.063 87 V CA 1.946 64.290 62.300 0.072 0.000 1.055 87 V CB -0.343 31.542 31.823 0.103 0.000 0.657 87 V HN 0.420 nan 8.190 nan 0.000 0.455 88 L N -0.621 120.596 121.223 -0.009 0.000 2.217 88 L HA -0.014 4.326 4.340 -0.001 0.000 0.211 88 L C 2.322 179.241 176.870 0.081 0.000 1.107 88 L CA 1.776 56.569 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 0.233 nan 8.230 nan 0.000 0.442 89 V N -0.735 119.220 119.914 0.070 0.000 2.244 89 V HA -0.263 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 -0.505 119.944 120.400 0.080 0.000 2.158 90 D HA -0.212 4.428 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 1.447 55.486 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 1.707 121.650 119.950 -0.011 0.000 2.069 91 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 91 F C 2.232 178.020 175.800 -0.020 0.000 1.113 91 F CA 1.861 59.849 58.000 -0.020 0.000 1.214 91 F CB -0.370 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 0.585 123.404 122.820 -0.001 0.000 1.940 92 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 92 A C 2.336 179.832 177.584 -0.146 0.000 1.176 92 A CA 1.786 53.765 52.037 -0.097 0.000 0.631 92 A CB -0.799 18.261 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 4.179 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 -1.858 118.623 120.570 -0.147 0.000 2.315 94 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 94 I C 2.315 178.297 176.117 -0.225 0.000 1.117 94 I CA 1.744 62.951 61.300 -0.155 0.000 1.404 94 I CB -0.377 37.541 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 1.263 123.974 122.820 -0.182 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 53.482 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 -0.075 119.682 119.800 -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 1.657 57.437 55.803 -0.039 0.000 0.851 98 Q CB -0.196 28.505 28.738 -0.062 0.000 0.911 98 Q HN 0.488 nan 8.270 nan 0.000 0.418 99 E N 0.892 121.097 120.200 0.008 0.000 2.110 99 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 99 E C 1.721 178.383 176.600 0.103 0.000 0.988 99 E CA 1.083 57.534 56.400 0.086 0.000 0.804 99 E CB 0.176 29.876 29.700 0.001 0.000 0.745 99 E HN 0.191 nan 8.360 nan 0.000 0.458 100 K N 0.017 120.435 120.400 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 57.649 56.287 0.021 0.000 0.929 100 K CB -0.318 32.178 32.500 -0.006 0.000 0.713 100 K HN 0.089 nan 8.250 nan 0.000 0.439 101 V N 1.474 121.394 119.914 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 2.384 64.680 62.300 -0.008 0.000 1.101 101 V CB -0.253 31.560 31.823 -0.018 0.000 0.698 101 V HN 0.582 nan 8.190 nan 0.000 0.477 102 T N -2.322 112.216 114.554 -0.026 0.000 2.925 102 T HA -0.098 4.252 4.350 -0.001 0.000 0.245 102 T C 1.712 176.289 174.700 -0.204 0.000 1.025 102 T CA 1.324 63.336 62.100 -0.145 0.000 1.149 102 T CB -0.465 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 0.293 58.373 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 0.545 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 0.314 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 -1.168 114.555 115.700 0.039 0.000 2.570 105 S HA 0.471 4.941 4.470 -0.001 0.000 0.286 105 S C -1.018 173.556 174.600 -0.044 0.000 1.143 105 S CA -0.248 57.940 58.200 -0.021 0.000 0.921 105 S CB 1.052 64.229 63.200 -0.038 0.000 1.108 105 S HN 1.545 nan 8.310 nan 0.000 0.456 106 L N 7.274 128.453 121.223 -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 -0.042 41.971 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.277 124.121 119.914 -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 1.349 63.587 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 0.060 118.697 118.700 -0.106 0.000 2.479 108 N HA 0.224 4.964 4.740 -0.001 0.000 0.261 108 N C 0.438 175.892 175.510 -0.093 0.000 0.979 108 N CA -0.134 52.868 53.050 -0.079 0.000 0.930 108 N CB 1.382 39.817 38.487 -0.085 0.000 1.172 108 N HN 0.459 nan 8.380 nan 0.000 0.499 109 I N 2.720 123.264 120.570 -0.044 0.000 2.394 109 I HA -0.169 4.001 4.170 -0.001 0.000 0.251 109 I C 1.916 177.906 176.117 -0.211 0.000 1.136 109 I CA 1.285 62.545 61.300 -0.066 0.000 1.425 109 I CB 0.167 38.204 38.000 0.062 0.000 1.079 109 I HN 0.693 nan 8.210 nan 0.000 0.425 110 E N 1.040 121.104 120.200 -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 57.829 56.400 -0.580 0.000 0.810 110 E CB -0.351 29.186 29.700 -0.272 0.000 0.739 110 E HN 0.597 nan 8.360 nan 0.000 0.456 111 N N 0.344 118.879 118.700 -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 1.246 122.304 121.223 -0.275 0.000 2.012 112 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 112 L C 2.359 178.978 176.870 -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 3.816 4.120 -0.001 0.000 0.247 113 V C 2.669 178.561 176.094 -0.337 0.000 1.051 113 V CA 2.168 64.062 62.300 -0.677 0.000 1.036 113 V CB -0.410 31.000 31.823 -0.689 0.000 0.654 113 V HN 0.614 nan 8.190 nan 0.000 0.451 114 K N -0.455 119.771 120.400 -0.290 0.000 2.044 114 K HA -0.268 4.052 4.320 -0.001 0.000 0.210 114 K C 2.410 178.964 176.600 -0.077 0.000 1.049 114 K CA 2.208 58.401 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 57.620 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 0.782 120.779 119.914 0.139 0.000 2.490 116 V HA -0.191 3.928 4.120 -0.001 0.000 0.250 116 V C 2.137 178.230 176.094 -0.002 0.000 1.061 116 V CA 2.081 64.483 62.300 0.170 0.000 1.064 116 V CB -0.369 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 -0.352 122.468 122.820 -0.001 0.000 1.877 117 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 117 A C 1.958 179.547 177.584 0.009 0.000 1.186 117 A CA 1.981 54.023 52.037 0.008 0.000 0.620 117 A CB -0.809 18.197 19.000 0.009 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.694 119.716 120.400 0.017 0.000 2.149 118 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 118 D C 2.075 178.402 176.300 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 0.019 119.801 119.800 -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 28.127 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 1.309 56.656 55.300 0.079 0.000 1.119 120 M CB -0.348 32.247 32.600 -0.009 0.000 1.377 120 M HN 0.094 nan 8.290 nan 0.000 0.415 121 Q N 1.087 120.962 119.800 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 1.584 177.733 176.000 0.249 0.000 0.984 122 Q CA 1.529 57.500 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 -0.151 120.223 120.300 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 -0.258 38.209 38.460 0.011 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.428 114.198 114.554 0.119 0.000 3.023 124 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 124 T C 1.685 176.319 174.700 -0.110 0.000 1.093 124 T CA 1.556 63.656 62.100 -0.000 0.000 1.129 124 T CB -0.020 68.846 68.868 -0.003 0.000 0.899 124 T HN 0.635 nan 8.240 nan 0.000 0.491 125 Q N -1.336 118.369 119.800 -0.159 0.000 2.171 125 Q HA 0.129 4.468 4.340 -0.001 0.000 0.250 125 Q C 0.118 175.912 176.000 -0.344 0.000 0.791 125 Q CA -0.177 55.451 55.803 -0.291 0.000 0.950 125 Q CB -0.125 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 1.616 177.444 175.900 -0.121 0.000 1.054 126 Y CA 0.988 59.011 58.100 -0.127 0.000 2.020 126 Y CB -0.628 37.721 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 -0.010 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 1.207 176.100 174.900 -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 -0.276 108.519 108.800 -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 -0.177 174.712 174.900 -0.019 0.000 0.655 128 G CA 1.309 46.401 45.100 -0.013 0.000 2.105 128 G HN 1.807 nan 8.290 nan 0.000 0.558 129 V N 1.611 121.521 119.914 -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 -2.348 173.929 176.300 -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 -1.185 175.995 177.300 -0.201 0.000 1.244 131 P CA 0.064 63.131 63.100 -0.055 0.000 0.793 131 P CB 0.258 31.973 31.700 0.024 0.000 0.984 132 Y N -0.067 120.167 120.300 -0.110 0.000 2.531 132 Y HA 0.312 4.861 4.550 -0.001 0.000 0.347 132 Y C 1.672 177.539 175.900 -0.055 0.000 1.024 132 Y CA 0.306 58.332 58.100 -0.125 0.000 1.306 132 Y CB -0.298 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 0.017 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 4.167 119.861 115.700 -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 0.314 121.469 121.223 -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 -1.022 53.672 54.840 -0.242 0.000 0.886 136 L CB 0.609 42.461 42.059 -0.344 0.000 1.493 136 L HN 0.749 nan 8.230 nan 0.000 0.407 137 I N -1.808 118.518 120.570 -0.406 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.562 174.290 176.117 -0.441 0.000 1.066 137 I CA -0.529 60.592 61.300 -0.300 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 4.206 124.222 119.950 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 2.089 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 1.678 124.680 122.820 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 -0.150 108.787 108.800 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 45.086 45.100 0.194 0.000 0.833 140 G HN 1.482 nan 8.290 nan 0.000 0.552 141 I N 1.569 122.178 120.570 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 60.668 61.300 0.044 0.000 1.124 141 I CB 1.407 39.404 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 0.488 176.791 176.300 0.005 0.000 1.143 142 D CA -0.239 53.778 54.000 0.028 0.000 1.096 142 D CB 0.576 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 1.716 57.506 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 -1.307 119.265 120.570 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 61.882 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 0.345 109.151 108.800 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 -3.094 171.801 174.900 -0.010 0.000 1.299 145 G CA -1.091 44.006 45.100 -0.005 0.000 1.018 145 G HN -0.212 nan 8.290 nan 0.000 0.478 146 P HA 0.415 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 0.275 63.329 63.100 -0.077 0.000 0.765 146 P CB 0.482 32.087 31.700 -0.158 0.000 0.828 147 R N 2.387 122.875 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.053 4.340 -0.001 0.000 0.277 147 R C -1.396 174.869 176.300 -0.058 0.000 0.987 147 R CA -1.113 54.962 56.100 -0.041 0.000 0.901 147 R CB 1.956 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 2.669 123.724 121.223 -0.279 0.000 2.406 148 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 148 L C -1.811 174.826 176.870 -0.389 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 2.752 122.813 119.950 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 -0.620 57.527 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 0.528 5.168 4.640 -0.001 0.000 0.231 150 D C -1.562 174.890 176.300 0.252 0.000 1.099 150 D CA -0.491 53.626 54.000 0.195 0.000 0.901 150 D CB 1.862 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 2.079 121.469 119.300 0.150 0.000 2.782 151 C HA 0.570 5.029 4.460 -0.001 0.000 0.328 151 C C -1.450 173.587 174.990 0.080 0.000 1.145 151 C CA -0.430 58.680 59.018 0.152 0.000 1.358 151 C CB 0.974 28.849 27.740 0.225 0.000 1.841 151 C HN 0.787 nan 8.230 nan 0.000 0.477 152 D N 4.135 124.581 120.400 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 0.847 41.680 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 1.873 65.012 63.100 0.065 0.000 0.783 153 P CB 0.055 31.792 31.700 0.062 0.000 0.771 154 A N -1.060 121.789 122.820 0.048 0.000 2.167 154 A HA 0.353 4.672 4.320 -0.001 0.000 0.214 154 A C 1.791 179.404 177.584 0.048 0.000 1.151 154 A CA 1.066 53.126 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 -1.687 107.147 108.800 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 0.552 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 0.538 62.682 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 0.777 nan 8.240 nan 0.000 0.531 157 I N 2.592 123.230 120.570 0.114 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.574 174.665 176.117 0.204 0.000 1.066 157 I CA -0.876 60.527 61.300 0.172 0.000 1.053 157 I CB 1.908 39.977 38.000 0.114 0.000 1.241 157 I HN 0.639 nan 8.210 nan 0.000 0.421 158 N N 4.556 123.443 118.700 0.312 0.000 2.331 158 N HA 0.332 5.071 4.740 -0.001 0.000 0.280 158 N C -1.847 173.816 175.510 0.255 0.000 1.155 158 N CA -0.840 52.332 53.050 0.203 0.000 0.822 158 N CB 1.942 40.420 38.487 -0.014 0.000 1.619 158 N HN 0.587 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 -1.243 175.139 176.600 -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 2.322 122.452 120.300 -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 1.151 39.511 38.460 -0.167 0.000 1.326 160 Y HN 0.494 nan 8.280 nan 0.000 0.513 161 K N 0.500 120.880 120.400 -0.033 0.000 2.335 161 K HA 0.650 4.969 4.320 -0.001 0.000 0.195 161 K C -0.856 175.569 176.600 -0.291 0.000 1.058 161 K CA 0.719 56.927 56.287 -0.132 0.000 0.988 161 K CB 0.679 33.101 32.500 -0.131 0.000 0.880 161 K HN 0.672 nan 8.250 nan 0.000 0.513 162 A N -0.990 121.671 122.820 -0.265 0.000 2.590 162 A HA 0.542 4.861 4.320 -0.001 0.000 0.296 162 A C -0.897 176.564 177.584 -0.205 0.000 1.050 162 A CA -0.254 51.590 52.037 -0.321 0.000 0.697 162 A CB 1.072 19.665 19.000 -0.679 0.000 1.277 162 A HN 0.017 nan 8.150 nan 0.000 0.411 163 T N -0.928 113.472 114.554 -0.258 0.000 2.686 163 T HA 0.861 5.210 4.350 -0.001 0.000 0.308 163 T C -1.182 173.350 174.700 -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 0.756 123.419 122.820 -0.262 0.000 2.583 164 A HA 0.980 5.300 4.320 -0.001 0.000 0.289 164 A C -1.698 175.784 177.584 -0.170 0.000 1.151 164 A CA -0.601 51.326 52.037 -0.183 0.000 0.695 164 A CB 1.546 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 -2.177 118.318 120.570 -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 1.870 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 2.151 110.920 108.800 -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 -0.132 115.556 115.700 -0.020 0.000 2.361 167 S HA 0.106 4.576 4.470 -0.001 0.000 0.214 167 S C 2.230 176.826 174.600 -0.008 0.000 1.034 167 S CA 2.401 60.595 58.200 -0.011 0.000 1.025 167 S CB -0.992 62.202 63.200 -0.010 0.000 0.996 167 S HN 2.083 nan 8.310 nan 0.000 0.422 168 G N 1.330 110.123 108.800 -0.012 0.000 3.414 168 G HA2 0.113 4.072 3.960 -0.001 0.000 0.258 168 G HA3 0.113 4.072 3.960 -0.001 0.000 0.258 168 G C 0.828 175.723 174.900 -0.009 0.000 1.348 168 G CA -0.100 44.997 45.100 -0.005 0.000 1.319 168 G HN 0.585 nan 8.290 nan 0.000 0.555 169 K N 0.536 120.928 120.400 -0.014 0.000 1.978 169 K HA -0.140 4.179 4.320 -0.001 0.000 0.214 169 K C 1.829 178.428 176.600 -0.002 0.000 1.049 169 K CA 1.667 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 55.670 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 4.182 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 1.654 53.726 52.037 0.058 0.000 0.614 171 A CB -1.162 17.869 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.395 119.551 119.914 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 -0.417 31.381 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 -0.235 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 4.314 4.470 -0.001 0.000 0.224 174 S C 1.696 176.401 174.600 0.176 0.000 1.029 174 S CA 1.687 59.953 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 2.918 122.884 119.950 0.026 0.000 2.069 175 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 175 F C 1.815 177.648 175.800 0.056 0.000 1.113 175 F CA 1.130 59.151 58.000 0.035 0.000 1.214 175 F CB -0.721 38.296 39.000 0.028 0.000 0.978 175 F HN 0.071 nan 8.300 nan 0.000 0.474 176 L N 0.567 122.051 121.223 0.434 0.000 1.994 176 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 176 L C 2.485 179.514 176.870 0.266 0.000 1.071 176 L CA 2.148 57.175 54.840 0.312 0.000 0.745 176 L CB -1.938 40.188 42.059 0.111 0.000 0.892 176 L HN 0.238 nan 8.230 nan 0.000 0.431 177 E N 0.076 120.380 120.200 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 -0.039 29.717 29.700 0.094 0.000 0.735 177 E HN 0.391 nan 8.360 nan 0.000 0.469 178 R N -0.205 120.381 120.500 0.144 0.000 2.051 178 R HA 0.083 4.423 4.340 -0.001 0.000 0.218 178 R C 1.381 177.751 176.300 0.116 0.000 1.188 178 R CA 1.027 57.181 56.100 0.090 0.000 0.992 178 R CB -0.043 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 -0.918 175.832 176.600 0.251 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 2.022 122.410 120.300 0.146 0.000 2.465 180 Y HA 0.119 4.668 4.550 -0.001 0.000 0.331 180 Y C -0.200 175.749 175.900 0.080 0.000 1.102 180 Y CA -0.417 57.747 58.100 0.107 0.000 1.358 180 Y CB 0.455 38.968 38.460 0.087 0.000 1.213 180 Y HN -0.314 nan 8.280 nan 0.000 0.525 181 K N 5.602 125.576 120.400 -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 1.014 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 3.342 123.228 120.200 -0.524 0.000 2.223 182 E HA -0.324 4.025 4.350 -0.001 0.000 0.249 182 E C -0.379 176.154 176.600 -0.112 0.000 1.008 182 E CA 2.329 58.594 56.400 -0.224 0.000 0.975 182 E CB -0.178 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 4.912 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 0.207 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 1.551 122.768 121.223 -0.010 0.000 2.534 184 L HA 0.222 4.561 4.340 -0.001 0.000 0.271 184 L C -2.224 174.656 176.870 0.017 0.000 1.178 184 L CA -1.687 53.142 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 0.116 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 62.969 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 3.494 123.364 120.200 -0.550 0.000 2.170 186 E HA -0.403 3.947 4.350 -0.001 0.000 0.229 186 E C 1.662 178.018 176.600 -0.406 0.000 1.074 186 E CA 2.187 58.050 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 2.084 178.711 176.600 0.046 0.000 1.049 187 K CA 2.122 58.441 56.287 0.054 0.000 0.927 187 K CB -0.063 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 0.742 57.136 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 1.388 124.138 122.820 -0.117 0.000 1.877 189 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 189 A C 2.467 179.987 177.584 -0.108 0.000 1.186 189 A CA 1.451 53.430 52.037 -0.096 0.000 0.620 189 A CB -0.935 17.972 19.000 -0.155 0.000 0.822 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 V N -0.113 119.677 119.914 -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 3.242 65.373 62.300 -0.283 0.000 1.051 190 V CB -1.135 30.354 31.823 -0.558 0.000 0.658 190 V HN 0.604 nan 8.190 nan 0.000 0.455 191 T N 1.385 115.913 114.554 -0.043 0.000 2.595 191 T HA -0.203 4.146 4.350 -0.001 0.000 0.264 191 T C 1.833 176.528 174.700 -0.008 0.000 1.058 191 T CA 2.128 64.261 62.100 0.054 0.000 1.166 191 T CB -0.624 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 -0.098 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 2.379 57.202 54.840 -0.029 0.000 0.766 192 L CB -1.307 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 -0.383 108.342 108.800 -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 0.342 120.824 120.570 -0.146 0.000 2.315 194 I HA -0.172 3.998 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 1.873 63.108 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 -0.117 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 57.695 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 1.449 123.830 122.820 -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 -0.353 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 -0.329 120.753 121.223 -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 57.295 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 2.339 58.628 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 0.580 116.336 115.700 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 -1.245 62.147 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 4.393 4.470 -0.001 0.000 0.226 200 S C 1.817 176.435 174.600 0.031 0.000 1.062 200 S CA 1.391 59.623 58.200 0.053 0.000 1.207 200 S CB -0.850 62.365 63.200 0.025 0.000 1.151 200 S HN 0.471 nan 8.310 nan 0.000 0.408 201 L N 1.382 122.612 121.223 0.013 0.000 2.353 201 L HA 0.046 4.385 4.340 -0.001 0.000 0.220 201 L C 1.086 177.963 176.870 0.012 0.000 1.133 201 L CA 1.572 56.416 54.840 0.007 0.000 0.798 201 L CB -1.534 40.522 42.059 -0.005 0.000 0.922 201 L HN 0.401 nan 8.230 nan 0.000 0.445 202 E N 0.273 120.485 120.200 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 -0.425 29.292 29.700 0.028 0.000 1.297 202 E HN 0.338 nan 8.360 nan 0.000 0.440 203 E N -0.301 119.911 120.200 0.020 0.000 2.152 203 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 203 E C 1.078 177.687 176.600 0.014 0.000 0.983 203 E CA 0.783 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 1.072 109.880 108.800 0.012 0.000 3.496 204 G HA2 0.027 3.987 3.960 -0.001 0.000 0.273 204 G HA3 0.027 3.987 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 -0.357 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 0.345 120.552 120.200 0.012 0.000 2.415 206 E HA 0.077 4.426 4.350 -0.001 0.000 0.260 206 E C 0.978 177.583 176.600 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 5.210 126.440 121.223 0.011 0.000 2.395 207 L HA 0.027 4.366 4.340 -0.001 0.000 0.218 207 L C 0.758 177.631 176.870 0.005 0.000 1.130 207 L CA 1.238 56.082 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 -0.634 119.771 120.400 0.008 0.000 1.860 208 K HA -0.247 4.072 4.320 -0.001 0.000 0.320 208 K C -0.214 176.393 176.600 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 -2.524 175.061 177.584 0.003 0.000 1.375 209 A CA -1.201 50.844 52.037 0.013 0.000 0.882 209 A CB 0.853 19.863 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 -0.386 176.897 177.300 -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 0.605 30.279 29.700 -0.043 0.000 1.104 211 E HN 0.358 nan 8.360 nan 0.000 0.403 212 I N 2.798 123.293 120.570 -0.124 0.000 2.686 212 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 212 I C -1.781 174.192 176.117 -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 39.407 38.000 -0.503 0.000 1.238 212 I HN 0.645 nan 8.210 nan 0.000 0.420 213 A N 4.522 127.231 122.820 -0.184 0.000 2.587 213 A HA 0.899 5.218 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 0.047 115.963 115.700 0.360 0.000 2.588 214 S HA 0.817 5.287 4.470 -0.001 0.000 0.269 214 S C -0.996 173.642 174.600 0.065 0.000 1.157 214 S CA -0.505 57.865 58.200 0.283 0.000 0.824 214 S CB 1.198 64.589 63.200 0.318 0.000 1.126 214 S HN 1.750 nan 8.310 nan 0.000 0.464 215 I N 0.705 121.124 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.920 4.170 -0.001 0.000 0.302 215 I C -1.350 174.638 176.117 -0.215 0.000 1.188 215 I CA -0.188 60.851 61.300 -0.436 0.000 1.014 215 I CB 2.342 39.666 38.000 -1.127 0.000 1.242 215 I HN 0.943 nan 8.210 nan 0.000 0.430 216 T N 4.900 119.375 114.554 -0.132 0.000 2.893 216 T HA 0.345 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 -0.356 61.705 62.100 -0.064 0.000 0.988 216 T CB 1.577 70.488 68.868 0.072 0.000 1.043 216 T HN 0.514 nan 8.240 nan 0.000 0.461 217 V N 4.957 124.837 119.914 -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 4.449 113.274 108.800 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 -0.535 118.171 118.700 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 -0.611 119.553 120.400 -0.393 0.000 2.120 220 K HA 0.199 4.518 4.320 -0.001 0.000 0.245 220 K C -0.567 175.885 176.600 -0.246 0.000 1.024 220 K CA -0.314 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 1.006 121.184 120.300 -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 0.526 58.586 58.100 -0.068 0.000 1.430 221 Y CB 0.674 39.113 38.460 -0.036 0.000 1.311 221 Y HN 0.387 nan 8.280 nan 0.000 0.575 222 R N 4.910 125.570 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.738 174.730 176.300 0.281 0.000 0.965 222 R CA -0.482 55.734 56.100 0.193 0.000 0.867 222 R CB 0.568 30.938 30.300 0.117 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.139 125.827 120.570 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 -0.804 60.617 61.300 0.203 0.000 1.302 223 I CB 0.687 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 5.263 125.577 120.300 0.023 0.000 2.526 224 Y HA -0.012 4.538 4.550 -0.001 0.000 0.330 224 Y C 0.966 176.883 175.900 0.029 0.000 1.156 224 Y CA -0.827 57.287 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 2.606 123.077 120.400 0.118 0.000 2.313 225 D HA 0.020 4.659 4.640 -0.001 0.000 0.247 225 D C 0.879 177.240 176.300 0.103 0.000 1.094 225 D CA -0.449 53.600 54.000 0.082 0.000 0.925 225 D CB 1.054 41.876 40.800 0.035 0.000 1.188 225 D HN 0.741 nan 8.370 nan 0.000 0.430 226 Q N 0.528 120.373 119.800 0.075 0.000 2.124 226 Q HA -0.329 4.011 4.340 -0.001 0.000 0.215 226 Q C 1.250 177.298 176.000 0.080 0.000 1.015 226 Q CA 2.407 58.251 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 0.340 120.578 120.200 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 1.410 57.843 56.400 0.055 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 0.333 120.602 120.200 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 1.341 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 0.999 121.142 119.914 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 64.874 62.300 0.389 0.000 1.035 229 V CB -0.392 31.550 31.823 0.197 0.000 0.658 229 V HN 0.252 nan 8.190 nan 0.000 0.452 230 K N -0.117 120.395 120.400 0.186 0.000 2.281 230 K HA -0.254 4.065 4.320 -0.001 0.000 0.203 230 K C 2.220 178.869 176.600 0.081 0.000 1.046 230 K CA 1.791 58.145 56.287 0.111 0.000 0.938 230 K CB -0.199 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 -0.352 120.089 120.400 0.068 0.000 2.097 231 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 231 K C 1.325 177.777 176.600 -0.248 0.000 1.050 231 K CA 1.289 57.494 56.287 -0.137 0.000 0.938 231 K CB 0.009 32.342 32.500 -0.279 0.000 0.718 231 K HN 0.080 nan 8.250 nan 0.000 0.442 232 F N 0.598 120.569 119.950 0.035 0.000 2.569 232 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 232 F C 1.078 176.885 175.800 0.011 0.000 1.115 232 F CA -0.504 57.510 58.000 0.023 0.000 1.450 232 F CB -0.196 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