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_R 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 0.095 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 -2.198 118.395 120.570 0.038 0.000 2.508 12 I HA 0.449 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 0.724 62.030 61.300 0.010 0.000 0.988 12 I CB 0.719 38.713 38.000 -0.009 0.000 1.626 12 I HN 0.283 nan 8.210 nan 0.000 0.570 13 T N 3.104 117.625 114.554 -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 0.020 62.048 62.100 -0.119 0.000 1.282 13 T CB 0.208 69.000 68.868 -0.126 0.000 1.042 13 T HN 1.139 nan 8.240 nan 0.000 0.536 14 V N -1.373 118.424 119.914 -0.195 0.000 3.202 14 V HA 0.799 4.918 4.120 -0.001 0.000 0.306 14 V C -1.374 174.578 176.094 -0.237 0.000 1.283 14 V CA -1.633 60.522 62.300 -0.242 0.000 1.065 14 V CB 1.248 33.029 31.823 -0.070 0.000 1.079 14 V HN 0.403 nan 8.190 nan 0.000 0.448 15 F N 2.255 122.186 119.950 -0.031 0.000 2.427 15 F HA 0.652 5.178 4.527 -0.001 0.000 0.352 15 F C 1.308 177.103 175.800 -0.009 0.000 1.100 15 F CA 0.231 58.202 58.000 -0.048 0.000 1.191 15 F CB 1.364 40.334 39.000 -0.050 0.000 1.128 15 F HN 0.799 nan 8.300 nan 0.000 0.533 16 S N 2.949 118.759 115.700 0.183 0.000 2.614 16 S HA 0.297 4.767 4.470 -0.001 0.000 0.265 16 S C -1.971 172.713 174.600 0.140 0.000 1.303 16 S CA -1.161 57.157 58.200 0.197 0.000 1.000 16 S CB 0.960 64.298 63.200 0.230 0.000 0.935 16 S HN 0.395 nan 8.310 nan 0.000 0.551 17 P HA -0.058 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 -2.901 117.528 120.400 0.049 0.000 2.395 18 D HA 0.151 4.790 4.640 -0.001 0.000 0.213 18 D C 0.896 177.176 176.300 -0.034 0.000 1.110 18 D CA 0.082 54.088 54.000 0.010 0.000 0.835 18 D CB -0.219 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 1.372 110.152 108.800 -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 -0.219 174.687 174.900 0.009 0.000 1.082 19 G CA -0.406 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 -1.055 119.422 120.500 -0.038 0.000 2.673 20 R HA 0.552 4.891 4.340 -0.001 0.000 0.281 20 R C -0.470 175.636 176.300 -0.322 0.000 0.991 20 R CA -1.157 54.808 56.100 -0.226 0.000 0.896 20 R CB 1.245 31.229 30.300 -0.527 0.000 1.201 20 R HN 0.045 nan 8.270 nan 0.000 0.457 21 L N 4.084 125.132 121.223 -0.292 0.000 2.358 21 L HA 0.195 4.535 4.340 -0.001 0.000 0.274 21 L C 0.735 177.393 176.870 -0.354 0.000 1.136 21 L CA 0.103 54.758 54.840 -0.307 0.000 0.970 21 L CB -0.722 41.181 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 1.360 59.042 58.000 -0.530 0.000 1.274 22 F CB -0.151 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 1.408 57.101 55.803 -0.184 0.000 0.850 23 Q CB -1.106 27.594 28.738 -0.063 0.000 0.901 23 Q HN 0.361 nan 8.270 nan 0.000 0.422 24 V N 1.298 121.140 119.914 -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 -0.346 119.800 120.200 -0.091 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 0.160 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 1.127 121.484 120.300 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 -1.445 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 0.091 0.000 1.190 27 A CA 1.789 53.892 52.037 0.111 0.000 0.617 27 A CB -0.714 18.329 19.000 0.071 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.405 120.147 120.500 0.085 0.000 2.133 28 R HA -0.175 4.164 4.340 -0.001 0.000 0.247 28 R C 2.060 178.402 176.300 0.070 0.000 1.151 28 R CA 1.480 57.621 56.100 0.068 0.000 0.971 28 R CB -0.413 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 4.134 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 1.631 58.077 56.400 0.077 0.000 0.809 29 E CB -0.464 29.290 29.700 0.091 0.000 0.749 29 E HN 0.394 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 54.482 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 -0.178 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 64.633 62.300 0.014 0.000 1.065 31 V CB -0.778 31.053 31.823 0.013 0.000 0.681 31 V HN 0.516 nan 8.190 nan 0.000 0.462 32 K N 0.784 121.193 120.400 0.015 0.000 2.103 32 K HA -0.106 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 1.906 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 0.752 121.156 120.400 0.007 0.000 2.569 33 K HA 0.029 4.348 4.320 -0.001 0.000 0.193 33 K C 0.756 177.354 176.600 -0.003 0.000 1.026 33 K CA -0.025 56.264 56.287 0.002 0.000 1.093 33 K CB 0.365 32.867 32.500 0.004 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.257 109.054 108.800 -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 44.507 45.100 -0.013 0.000 0.933 34 G HN 0.084 nan 8.290 nan 0.000 0.503 35 S N -1.546 114.140 115.700 -0.024 0.000 2.587 35 S HA 0.326 4.796 4.470 -0.001 0.000 0.260 35 S C 0.633 175.211 174.600 -0.036 0.000 1.353 35 S CA 0.212 58.395 58.200 -0.028 0.000 0.995 35 S CB 0.657 63.839 63.200 -0.031 0.000 0.912 35 S HN 0.740 nan 8.310 nan 0.000 0.568 36 T N 1.118 115.649 114.554 -0.039 0.000 2.829 36 T HA 0.696 5.045 4.350 -0.001 0.000 0.282 36 T C -0.639 174.023 174.700 -0.062 0.000 0.990 36 T CA -0.011 62.061 62.100 -0.048 0.000 1.028 36 T CB 0.600 69.444 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 1.285 nan 8.150 nan 0.000 0.408 38 L N -1.918 119.236 121.223 -0.115 0.000 2.801 38 L HA 1.070 5.410 4.340 -0.001 0.000 0.264 38 L C -0.177 176.624 176.870 -0.115 0.000 1.086 38 L CA -0.348 54.415 54.840 -0.129 0.000 0.920 38 L CB 1.549 43.530 42.059 -0.129 0.000 1.529 38 L HN 1.644 nan 8.230 nan 0.000 0.399 39 G N 0.256 108.986 108.800 -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 -0.915 118.677 119.600 -0.014 0.000 2.605 40 M HA 0.579 5.058 4.480 -0.001 0.000 0.281 40 M C -1.618 174.716 176.300 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 34.529 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.431 121.850 120.400 0.032 0.000 2.154 41 K HA 0.731 5.050 4.320 -0.001 0.000 0.264 41 K C -1.054 175.638 176.600 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 33.339 32.500 -0.034 0.000 1.002 41 K HN 0.571 nan 8.250 nan 0.000 0.469 42 F N -1.178 118.821 119.950 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 38.689 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 55.116 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 -1.820 116.968 118.700 0.146 0.000 2.547 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 44 N C -0.149 175.264 175.510 -0.162 0.000 1.600 44 N CA 0.284 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 -2.046 172.163 174.900 -1.152 0.000 1.243 45 G CA -0.267 44.395 45.100 -0.729 0.000 0.843 45 G HN 0.083 nan 8.290 nan 0.000 0.486 46 V N -0.179 119.199 119.914 -0.893 0.000 3.120 46 V HA 0.829 4.949 4.120 -0.001 0.000 0.303 46 V C -1.520 174.505 176.094 -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 33.558 31.823 -0.232 0.000 1.064 46 V HN 1.483 nan 8.190 nan 0.000 0.434 47 L N 3.668 124.963 121.223 0.119 0.000 2.350 47 L HA 0.939 5.278 4.340 -0.001 0.000 0.260 47 L C -1.937 174.980 176.870 0.079 0.000 1.015 47 L CA -0.797 54.153 54.840 0.183 0.000 0.821 47 L CB 2.137 44.331 42.059 0.225 0.000 1.370 47 L HN 0.626 nan 8.230 nan 0.000 0.416 48 L N 2.758 124.008 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.126 175.688 176.870 -0.093 0.000 0.997 48 L CA -0.353 54.475 54.840 -0.020 0.000 0.818 48 L CB 1.968 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 2.109 40.010 38.000 -0.165 0.000 1.272 49 I HN 0.479 nan 8.210 nan 0.000 0.425 50 S N 4.724 120.365 115.700 -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 0.696 nan 8.310 nan 0.000 0.483 51 D N 2.556 122.921 120.400 -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 0.133 4.453 4.320 -0.001 0.000 0.259 52 K C -0.276 176.316 176.600 -0.014 0.000 1.119 52 K CA -0.468 55.807 56.287 -0.021 0.000 0.991 52 K CB 0.110 32.600 32.500 -0.017 0.000 1.522 52 K HN 0.239 nan 8.250 nan 0.000 0.405 53 K N 2.681 123.072 120.400 -0.014 0.000 2.284 53 K HA 0.141 4.460 4.320 -0.001 0.000 0.287 53 K C -0.526 176.070 176.600 -0.007 0.000 1.081 53 K CA -0.370 55.911 56.287 -0.009 0.000 0.910 53 K CB 1.643 34.137 32.500 -0.010 0.000 1.088 53 K HN 0.194 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 0.391 176.484 176.094 -0.002 0.000 1.064 54 V CA -0.317 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 2.482 122.981 120.500 -0.001 0.000 1.747 55 R HA 0.428 4.768 4.340 -0.001 0.000 0.136 55 R C 1.026 177.326 176.300 0.000 0.000 2.116 55 R CA 1.008 57.108 56.100 -0.001 0.000 1.739 55 R CB -0.580 29.720 30.300 -0.001 0.000 1.333 55 R HN 0.737 nan 8.270 nan 0.000 0.480 56 S N 0.221 115.921 115.700 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 1.854 122.355 120.500 0.002 0.000 2.193 57 R HA 0.049 4.389 4.340 -0.001 0.000 0.213 57 R C 1.317 177.619 176.300 0.002 0.000 1.055 57 R CA 0.544 56.645 56.100 0.002 0.000 0.995 57 R CB -0.328 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 0.770 121.994 121.223 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 0.783 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 1.162 177.280 176.117 0.001 0.000 1.047 59 I CA -0.089 61.212 61.300 0.001 0.000 1.374 59 I CB 0.667 38.667 38.000 -0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.051 125.252 120.200 0.001 0.000 2.545 60 E HA 0.005 4.354 4.350 -0.001 0.000 0.271 60 E C 0.810 177.412 176.600 0.002 0.000 1.508 60 E CA -0.167 56.235 56.400 0.002 0.000 1.774 60 E CB -0.151 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 -0.128 119.673 119.800 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 57.844 55.803 0.003 0.000 0.954 61 Q CB -1.353 27.388 28.738 0.005 0.000 2.600 61 Q HN 0.371 nan 8.270 nan 0.000 0.974 62 N N 0.673 119.375 118.700 0.004 0.000 2.144 62 N HA -0.250 4.490 4.740 -0.001 0.000 0.195 62 N C 1.299 176.809 175.510 -0.001 0.000 1.006 62 N CA 2.432 55.484 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 0.661 116.361 115.700 -0.000 0.000 2.423 63 S HA -0.132 4.338 4.470 -0.001 0.000 0.238 63 S C 1.410 176.007 174.600 -0.005 0.000 1.028 63 S CA 0.701 58.900 58.200 -0.002 0.000 1.000 63 S CB -0.302 62.898 63.200 -0.000 0.000 0.797 63 S HN 0.525 nan 8.310 nan 0.000 0.487 64 I N 2.670 123.236 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.232 4.170 -0.001 0.000 0.282 64 I C -0.458 175.650 176.117 -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 3.837 124.027 120.200 -0.017 0.000 2.299 65 E HA 0.029 4.378 4.350 -0.001 0.000 0.272 65 E C 0.414 176.993 176.600 -0.035 0.000 1.043 65 E CA 0.159 56.544 56.400 -0.025 0.000 0.895 65 E CB 1.148 30.833 29.700 -0.025 0.000 1.011 65 E HN 0.553 nan 8.360 nan 0.000 0.432 66 K N 2.071 122.445 120.400 -0.043 0.000 2.242 66 K HA 0.219 4.538 4.320 -0.001 0.000 0.200 66 K C 0.777 177.333 176.600 -0.073 0.000 1.050 66 K CA 0.334 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 2.622 123.144 120.570 -0.079 0.000 2.312 67 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 67 I C -0.379 175.674 176.117 -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 5.977 125.710 119.800 -0.112 0.000 2.345 68 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 68 Q C -0.997 174.935 176.000 -0.112 0.000 1.054 68 Q CA -0.887 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.154 31.859 28.738 -0.055 0.000 1.339 68 Q HN 0.548 nan 8.270 nan 0.000 0.447 69 L N 2.683 123.847 121.223 -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 0.563 121.144 120.570 0.020 0.000 3.339 70 I HA 0.123 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 0.347 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 -1.280 119.170 120.400 0.083 0.000 2.728 71 D HA -0.003 4.637 4.640 -0.001 0.000 0.249 71 D C -0.247 176.165 176.300 0.187 0.000 1.225 71 D CA -0.472 53.600 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 0.340 120.870 120.400 0.217 0.000 2.332 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.209 72 D C 0.452 176.842 176.300 0.151 0.000 0.988 72 D CA 1.478 55.586 54.000 0.180 0.000 0.912 72 D CB -0.001 40.892 40.800 0.154 0.000 0.899 72 D HN 0.432 nan 8.370 nan 0.000 0.477 73 Y N -1.047 119.362 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.885 4.550 -0.001 0.000 0.246 73 Y C 0.271 176.343 175.900 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 -0.268 nan 8.280 nan 0.000 0.526 74 V N 0.308 120.493 119.914 0.451 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 1.190 33.165 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 -0.350 177.233 177.584 -0.002 0.000 1.147 75 A CA -0.208 51.734 52.037 -0.159 0.000 0.775 75 A CB 2.087 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 -0.635 122.136 122.820 -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 1.365 20.171 19.000 -0.323 0.000 1.291 76 A HN 2.119 nan 8.150 nan 0.000 0.404 77 V N 0.470 120.241 119.914 -0.239 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 0.258 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 1.317 nan 8.190 nan 0.000 0.426 78 T N 3.540 118.003 114.554 -0.152 0.000 2.930 78 T HA 0.721 5.070 4.350 -0.001 0.000 0.290 78 T C -1.110 173.537 174.700 -0.090 0.000 1.052 78 T CA -0.180 61.840 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 1.035 nan 8.240 nan 0.000 0.511 79 S N 0.760 116.417 115.700 -0.072 0.000 2.603 79 S HA 0.758 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 0.543 58.715 58.200 -0.048 0.000 0.963 79 S CB 0.629 63.798 63.200 -0.052 0.000 1.078 79 S HN 1.547 nan 8.310 nan 0.000 0.477 80 G N 3.100 111.892 108.800 -0.015 0.000 2.291 80 G HA2 0.082 4.041 3.960 -0.001 0.000 0.249 80 G HA3 0.082 4.041 3.960 -0.001 0.000 0.249 80 G C -1.753 173.150 174.900 0.005 0.000 1.340 80 G CA -0.938 44.162 45.100 0.001 0.000 1.017 80 G HN 0.750 nan 8.290 nan 0.000 0.470 81 L N 2.134 123.366 121.223 0.015 0.000 2.597 81 L HA 0.100 4.439 4.340 -0.001 0.000 0.271 81 L C 2.431 179.310 176.870 0.015 0.000 1.157 81 L CA 0.947 55.796 54.840 0.015 0.000 0.928 81 L CB 0.213 42.284 42.059 0.021 0.000 1.216 81 L HN 0.809 nan 8.230 nan 0.000 0.481 82 V N 6.010 125.928 119.914 0.007 0.000 2.250 82 V HA -0.373 3.746 4.120 -0.001 0.000 0.250 82 V C 2.340 178.442 176.094 0.014 0.000 1.060 82 V CA 2.456 64.758 62.300 0.004 0.000 1.030 82 V CB -0.130 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 2.491 54.544 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 -0.196 120.240 120.400 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 55.716 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 4.111 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 1.764 53.804 52.037 0.005 0.000 0.620 85 A CB -0.550 18.443 19.000 -0.012 0.000 0.822 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 R N -0.427 120.083 120.500 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 2.178 58.291 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 64.289 62.300 0.072 0.000 1.055 87 V CB -0.342 31.542 31.823 0.103 0.000 0.657 87 V HN 0.420 nan 8.190 nan 0.000 0.455 88 L N -0.623 120.595 121.223 -0.009 0.000 2.217 88 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 88 L C 2.322 179.240 176.870 0.081 0.000 1.107 88 L CA 1.776 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 -0.737 119.219 119.914 0.070 0.000 2.244 89 V HA -0.262 3.857 4.120 -0.001 0.000 0.244 89 V C 2.177 178.329 176.094 0.097 0.000 1.042 89 V CA 1.872 64.226 62.300 0.090 0.000 1.006 89 V CB -0.554 31.293 31.823 0.041 0.000 0.641 89 V HN 0.387 nan 8.190 nan 0.000 0.446 90 D N -0.503 119.945 120.400 0.080 0.000 2.158 90 D HA -0.212 4.428 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 0.454 nan 8.370 nan 0.000 0.456 91 F N 1.707 121.651 119.950 -0.011 0.000 2.069 91 F HA -0.221 4.305 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 1.865 59.852 58.000 -0.020 0.000 1.214 91 F CB -0.369 38.600 39.000 -0.052 0.000 0.978 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.582 123.402 122.820 -0.000 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 -0.146 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 -0.160 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 -0.056 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 4.004 4.170 -0.001 0.000 0.248 94 I C 2.315 178.297 176.117 -0.225 0.000 1.117 94 I CA 1.745 62.953 61.300 -0.155 0.000 1.404 94 I CB -0.377 37.540 38.000 -0.138 0.000 1.071 94 I HN 0.020 nan 8.210 nan 0.000 0.419 95 S N 1.221 116.685 115.700 -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 1.262 123.973 122.820 -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 18.100 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 2.049 57.824 55.803 -0.046 0.000 0.858 97 Q CB -0.638 28.073 28.738 -0.045 0.000 0.905 97 Q HN 0.826 nan 8.270 nan 0.000 0.420 98 Q N 0.268 120.032 119.800 -0.060 0.000 2.045 98 Q HA -0.225 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 1.655 57.434 55.803 -0.039 0.000 0.851 98 Q CB -0.196 28.505 28.738 -0.061 0.000 0.911 98 Q HN 0.488 nan 8.270 nan 0.000 0.418 99 E N 0.893 121.099 120.200 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 1.084 57.536 56.400 0.086 0.000 0.804 99 E CB 0.175 29.876 29.700 0.001 0.000 0.745 99 E HN 0.191 nan 8.360 nan 0.000 0.458 100 K N 0.016 120.433 120.400 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 1.348 57.647 56.287 0.021 0.000 0.929 100 K CB -0.316 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 1.473 121.393 119.914 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 -2.324 112.214 114.554 -0.026 0.000 2.925 102 T HA -0.097 4.252 4.350 -0.001 0.000 0.245 102 T C 1.711 176.288 174.700 -0.204 0.000 1.025 102 T CA 1.321 63.334 62.100 -0.145 0.000 1.149 102 T CB -0.464 68.265 68.868 -0.232 0.000 0.866 102 T HN 0.475 nan 8.240 nan 0.000 0.437 103 Y N 1.243 121.523 120.300 -0.034 0.000 2.517 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.283 178.162 175.900 -0.034 0.000 1.125 103 Y CA 0.292 58.372 58.100 -0.033 0.000 1.283 103 Y CB -0.037 38.401 38.460 -0.037 0.000 1.042 103 Y HN 0.544 nan 8.280 nan 0.000 0.547 104 G N -0.266 108.594 108.800 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 0.316 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 -1.171 114.552 115.700 0.039 0.000 2.570 105 S HA 0.471 4.940 4.470 -0.001 0.000 0.286 105 S C -1.016 173.557 174.600 -0.044 0.000 1.143 105 S CA -0.248 57.940 58.200 -0.021 0.000 0.921 105 S CB 1.052 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 7.272 128.451 121.223 -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 4.274 124.118 119.914 -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 63.586 62.300 -0.103 0.000 1.024 107 V CB -0.108 31.646 31.823 -0.114 0.000 0.651 107 V HN 0.909 nan 8.190 nan 0.000 0.449 108 N N 0.058 118.694 118.700 -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 52.867 53.050 -0.079 0.000 0.921 108 N CB 1.385 39.820 38.487 -0.085 0.000 1.195 108 N HN 0.458 nan 8.380 nan 0.000 0.492 109 I N 2.720 123.263 120.570 -0.044 0.000 2.394 109 I HA -0.167 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 1.280 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 1.934 178.260 176.600 -0.455 0.000 1.008 110 E CA 1.775 57.827 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 0.346 118.881 118.700 -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 1.137 54.052 53.050 -0.226 0.000 0.852 111 N CB -0.148 38.231 38.487 -0.180 0.000 1.003 111 N HN 0.215 nan 8.380 nan 0.000 0.424 112 L N 1.247 122.305 121.223 -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 1.443 56.102 54.840 -0.302 0.000 0.748 112 L CB -1.090 40.792 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 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 4.051 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 2.210 58.403 56.287 -0.157 0.000 0.927 114 K CB -0.328 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 0.756 121.215 120.500 -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 1.490 57.618 56.100 0.047 0.000 0.943 115 R CB -0.497 29.832 30.300 0.048 0.000 0.846 115 R HN 0.096 nan 8.270 nan 0.000 0.431 116 V N 0.781 120.779 119.914 0.139 0.000 2.490 116 V HA -0.191 3.929 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 2.079 64.481 62.300 0.170 0.000 1.064 116 V CB -0.367 31.553 31.823 0.163 0.000 0.670 116 V HN 0.545 nan 8.190 nan 0.000 0.461 117 A N -0.351 122.468 122.820 -0.001 0.000 1.877 117 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 117 A C 1.957 179.547 177.584 0.009 0.000 1.186 117 A CA 1.981 54.023 52.037 0.008 0.000 0.620 117 A CB -0.808 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 2.075 178.403 176.300 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 0.339 nan 8.370 nan 0.000 0.460 119 Q N 0.018 119.800 119.800 -0.030 0.000 2.045 119 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 119 Q C 2.270 178.298 176.000 0.047 0.000 0.991 119 Q CA 1.197 56.933 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 -0.003 119.572 119.600 -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 1.306 56.654 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 1.088 120.963 119.800 0.126 0.000 2.170 121 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 121 Q C 1.747 177.836 176.000 0.147 0.000 0.976 121 Q CA 1.739 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 -0.821 119.119 119.800 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 1.528 57.498 55.803 0.279 0.000 0.846 122 Q CB -0.148 28.769 28.738 0.299 0.000 0.902 122 Q HN 0.480 nan 8.270 nan 0.000 0.421 123 Y N -0.152 120.222 120.300 0.123 0.000 2.680 123 Y HA -0.079 4.471 4.550 -0.001 0.000 0.303 123 Y C 2.157 178.057 175.900 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 38.208 38.460 0.011 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.426 114.200 114.554 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 1.558 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 -0.291 0.000 0.950 125 Q CB -0.124 28.395 28.738 -0.366 0.000 1.151 125 Q HN 0.352 nan 8.270 nan 0.000 0.480 126 Y N 3.131 123.367 120.300 -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 0.988 59.011 58.100 -0.127 0.000 2.020 126 Y CB -0.626 37.723 38.460 -0.185 0.000 2.171 126 Y HN 0.460 nan 8.280 nan 0.000 0.415 127 G N 0.874 109.668 108.800 -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 -0.039 45.055 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 0.497 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 -0.174 174.714 174.900 -0.019 0.000 0.655 128 G CA 1.312 46.404 45.100 -0.013 0.000 2.105 128 G HN 1.808 nan 8.290 nan 0.000 0.558 129 V N 1.603 121.513 119.914 -0.008 0.000 2.915 129 V HA 0.361 4.480 4.120 -0.001 0.000 0.273 129 V C -0.304 175.822 176.094 0.053 0.000 1.538 129 V CA -1.221 61.090 62.300 0.019 0.000 0.946 129 V CB 1.724 33.535 31.823 -0.022 0.000 1.183 129 V HN 0.719 nan 8.190 nan 0.000 0.446 130 R N 6.480 127.000 120.500 0.034 0.000 2.389 130 R HA 0.490 4.829 4.340 -0.001 0.000 0.295 130 R C -2.347 173.929 176.300 -0.040 0.000 1.075 130 R CA -0.983 55.118 56.100 0.001 0.000 1.005 130 R CB 1.241 31.525 30.300 -0.026 0.000 0.987 130 R HN 0.544 nan 8.270 nan 0.000 0.452 131 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 58.332 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 0.058 0.000 1.978 133 G HN 0.548 nan 8.290 nan 0.000 0.591 134 V N -0.269 119.683 119.914 0.064 0.000 3.167 134 V HA 0.820 4.940 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 4.162 119.855 115.700 -0.011 0.000 2.570 135 S HA 1.014 5.484 4.470 -0.001 0.000 0.286 135 S C -1.384 173.170 174.600 -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 0.316 121.471 121.223 -0.114 0.000 2.720 136 L HA 0.770 5.110 4.340 -0.001 0.000 0.261 136 L C -1.060 175.627 176.870 -0.304 0.000 1.046 136 L CA -1.023 53.672 54.840 -0.242 0.000 0.886 136 L CB 0.610 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 -1.562 174.290 176.117 -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 40.107 38.000 -0.164 0.000 1.241 137 I HN 0.443 nan 8.210 nan 0.000 0.421 138 F N 4.206 124.222 119.950 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 -0.550 57.526 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 1.678 124.680 122.820 0.303 0.000 2.486 139 A HA 0.955 5.275 4.320 -0.001 0.000 0.300 139 A C -0.441 177.342 177.584 0.333 0.000 1.048 139 A CA -0.136 52.054 52.037 0.255 0.000 0.696 139 A CB 1.658 20.767 19.000 0.183 0.000 1.278 139 A HN 1.255 nan 8.150 nan 0.000 0.405 140 G N -0.153 108.784 108.800 0.229 0.000 2.313 140 G HA2 0.489 4.448 3.960 -0.001 0.000 0.296 140 G HA3 0.489 4.448 3.960 -0.001 0.000 0.296 140 G C -1.782 173.166 174.900 0.080 0.000 1.356 140 G CA -0.131 45.086 45.100 0.194 0.000 0.833 140 G HN 1.483 nan 8.290 nan 0.000 0.552 141 I N 1.570 122.179 120.570 0.064 0.000 2.406 141 I HA 0.562 4.731 4.170 -0.001 0.000 0.290 141 I C -1.093 175.077 176.117 0.088 0.000 0.999 141 I CA -0.658 60.669 61.300 0.044 0.000 1.124 141 I CB 1.405 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 0.141 4.780 4.640 -0.001 0.000 0.252 142 D C 0.487 176.791 176.300 0.005 0.000 1.143 142 D CA -0.240 53.777 54.000 0.028 0.000 1.096 142 D CB 0.577 41.396 40.800 0.032 0.000 1.260 142 D HN 0.464 nan 8.370 nan 0.000 0.633 143 Q N -0.668 119.122 119.800 -0.016 0.000 2.181 143 Q HA -0.031 4.309 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 57.507 55.803 -0.021 0.000 0.862 143 Q CB -0.370 28.348 28.738 -0.034 0.000 0.905 143 Q HN 0.612 nan 8.270 nan 0.000 0.429 144 I N -1.309 119.263 120.570 0.003 0.000 2.716 144 I HA 0.168 4.337 4.170 -0.001 0.000 0.259 144 I C 1.198 177.319 176.117 0.006 0.000 1.172 144 I CA 0.577 61.882 61.300 0.009 0.000 1.478 144 I CB 0.018 38.031 38.000 0.022 0.000 1.104 144 I HN 0.332 nan 8.210 nan 0.000 0.439 145 G N 0.343 109.148 108.800 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 -0.413 176.854 177.300 -0.054 0.000 1.205 146 P CA 0.277 63.331 63.100 -0.077 0.000 0.765 146 P CB 0.481 32.086 31.700 -0.158 0.000 0.828 147 R N 2.386 122.875 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.054 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 0.587 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 54.419 54.840 -0.182 0.000 0.831 148 L CB 1.284 43.275 42.059 -0.114 0.000 1.253 148 L HN 0.522 nan 8.230 nan 0.000 0.406 149 F N 2.750 122.812 119.950 0.186 0.000 2.603 149 F HA 0.669 5.196 4.527 -0.001 0.000 0.317 149 F C -0.414 175.505 175.800 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 0.066 120.716 120.400 0.416 0.000 2.547 150 D HA 0.528 5.168 4.640 -0.001 0.000 0.231 150 D C -1.562 174.889 176.300 0.252 0.000 1.099 150 D CA -0.492 53.625 54.000 0.194 0.000 0.901 150 D CB 1.861 42.650 40.800 -0.019 0.000 1.478 150 D HN 0.638 nan 8.370 nan 0.000 0.471 151 C N 2.078 121.468 119.300 0.150 0.000 2.782 151 C HA 0.569 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 0.152 0.000 1.358 151 C CB 0.973 28.848 27.740 0.225 0.000 1.841 151 C HN 0.787 nan 8.230 nan 0.000 0.477 152 D N 4.137 124.584 120.400 0.077 0.000 2.442 152 D HA 0.466 5.106 4.640 -0.001 0.000 0.254 152 D C -2.287 174.045 176.300 0.054 0.000 1.069 152 D CA -1.740 52.293 54.000 0.054 0.000 1.017 152 D CB 0.847 41.679 40.800 0.055 0.000 1.172 152 D HN 0.194 nan 8.370 nan 0.000 0.561 153 P HA -0.024 nan 4.420 nan 0.000 0.223 153 P C 0.932 178.270 177.300 0.063 0.000 1.144 153 P CA 1.874 65.013 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 0.352 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 1.068 53.129 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 -1.691 107.143 108.800 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 0.316 45.449 45.100 0.055 0.000 0.650 155 G HN 0.639 nan 8.290 nan 0.000 0.527 156 T N 1.139 115.732 114.554 0.064 0.000 2.884 156 T HA 0.551 4.901 4.350 -0.001 0.000 0.298 156 T C 0.282 175.044 174.700 0.104 0.000 0.998 156 T CA 0.540 62.683 62.100 0.072 0.000 1.124 156 T CB 1.989 70.898 68.868 0.067 0.000 0.931 156 T HN 0.777 nan 8.240 nan 0.000 0.531 157 I N 2.591 123.229 120.570 0.114 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.574 174.666 176.117 0.204 0.000 1.066 157 I CA -0.876 60.527 61.300 0.172 0.000 1.053 157 I CB 1.907 39.975 38.000 0.114 0.000 1.241 157 I HN 0.639 nan 8.210 nan 0.000 0.421 158 N N 4.557 123.444 118.700 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 40.420 38.487 -0.013 0.000 1.619 158 N HN 0.588 nan 8.380 nan 0.000 0.476 159 E N 1.055 121.236 120.200 -0.033 0.000 2.216 159 E HA 0.355 4.704 4.350 -0.001 0.000 0.279 159 E C -1.243 175.139 176.600 -0.362 0.000 0.997 159 E CA -0.351 55.838 56.400 -0.352 0.000 0.817 159 E CB 0.708 30.084 29.700 -0.540 0.000 1.096 159 E HN 0.426 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 0.868 176.637 175.900 -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 39.510 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 56.928 56.287 -0.132 0.000 0.988 161 K CB 0.678 33.099 32.500 -0.131 0.000 0.880 161 K HN 0.672 nan 8.250 nan 0.000 0.513 162 A N -0.989 121.672 122.820 -0.265 0.000 2.590 162 A HA 0.542 4.861 4.320 -0.001 0.000 0.296 162 A C -0.898 176.564 177.584 -0.205 0.000 1.050 162 A CA -0.255 51.590 52.037 -0.320 0.000 0.697 162 A CB 1.074 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 -0.927 113.472 114.554 -0.258 0.000 2.686 163 T HA 0.861 5.210 4.350 -0.001 0.000 0.308 163 T C -1.182 173.351 174.700 -0.279 0.000 1.667 163 T CA 0.680 62.567 62.100 -0.354 0.000 0.987 163 T CB 1.062 69.366 68.868 -0.940 0.000 1.652 163 T HN 2.600 nan 8.240 nan 0.000 0.496 164 A N 0.757 123.420 122.820 -0.262 0.000 2.583 164 A HA 0.980 5.300 4.320 -0.001 0.000 0.289 164 A C -1.699 175.783 177.584 -0.170 0.000 1.151 164 A CA -0.601 51.327 52.037 -0.183 0.000 0.695 164 A CB 1.546 20.472 19.000 -0.124 0.000 1.290 164 A HN 1.130 nan 8.150 nan 0.000 0.419 165 I N -2.178 118.317 120.570 -0.124 0.000 3.021 165 I HA 0.675 4.844 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 1.226 62.467 61.300 -0.098 0.000 0.969 165 I CB 1.869 39.800 38.000 -0.114 0.000 1.328 165 I HN 2.313 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 0.429 175.315 174.900 -0.024 0.000 1.217 166 G CA 0.479 45.557 45.100 -0.038 0.000 1.002 166 G HN 1.113 nan 8.290 nan 0.000 0.574 167 S N -0.131 115.557 115.700 -0.020 0.000 2.361 167 S HA 0.107 4.576 4.470 -0.001 0.000 0.214 167 S C 2.230 176.826 174.600 -0.008 0.000 1.034 167 S CA 2.400 60.593 58.200 -0.011 0.000 1.025 167 S CB -0.992 62.202 63.200 -0.010 0.000 0.996 167 S HN 2.082 nan 8.310 nan 0.000 0.422 168 G N 1.332 110.125 108.800 -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 0.535 120.926 120.400 -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 1.666 57.940 56.287 -0.022 0.000 0.939 169 K CB -0.160 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 0.449 120.856 120.400 0.011 0.000 2.157 170 D HA -0.252 4.387 4.640 -0.001 0.000 0.191 170 D C 1.803 178.124 176.300 0.036 0.000 1.004 170 D CA 1.653 55.667 54.000 0.024 0.000 0.854 170 D CB -0.178 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 1.099 123.940 122.820 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 -0.396 119.550 119.914 0.053 0.000 2.324 172 V HA -0.213 3.906 4.120 -0.001 0.000 0.250 172 V C 2.393 178.518 176.094 0.053 0.000 1.060 172 V CA 2.591 64.913 62.300 0.036 0.000 1.042 172 V CB -0.415 31.383 31.823 -0.041 0.000 0.650 172 V HN 0.383 nan 8.190 nan 0.000 0.450 173 V N -0.154 119.778 119.914 0.030 0.000 2.332 173 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 173 V C 2.627 178.773 176.094 0.087 0.000 1.055 173 V CA 2.856 65.175 62.300 0.032 0.000 1.038 173 V CB -0.292 31.538 31.823 0.013 0.000 0.651 173 V HN 0.745 nan 8.190 nan 0.000 0.450 174 S N -0.203 115.559 115.700 0.103 0.000 2.368 174 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 174 S C 1.696 176.402 174.600 0.176 0.000 1.029 174 S CA 1.688 59.955 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 2.916 122.882 119.950 0.026 0.000 2.069 175 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 175 F C 1.814 177.648 175.800 0.056 0.000 1.113 175 F CA 1.129 59.150 58.000 0.035 0.000 1.214 175 F CB -0.721 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 0.565 122.049 121.223 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 0.079 120.383 120.200 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 1.382 177.751 176.300 0.116 0.000 1.188 178 R CA 1.029 57.183 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 0.270 120.577 120.200 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 -0.317 56.204 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 2.023 122.411 120.300 0.146 0.000 2.465 180 Y HA 0.118 4.668 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 57.748 58.100 0.107 0.000 1.358 180 Y CB 0.454 38.966 38.460 0.087 0.000 1.213 180 Y HN -0.314 nan 8.280 nan 0.000 0.525 181 K N 5.603 125.578 120.400 -0.708 0.000 2.316 181 K HA 0.181 4.500 4.320 -0.001 0.000 0.267 181 K C 0.652 176.769 176.600 -0.806 0.000 1.025 181 K CA -0.395 55.563 56.287 -0.547 0.000 0.896 181 K CB 1.013 33.363 32.500 -0.250 0.000 1.124 181 K HN 0.825 nan 8.250 nan 0.000 0.451 182 E N 3.343 123.229 120.200 -0.524 0.000 2.223 182 E HA -0.325 4.025 4.350 -0.001 0.000 0.249 182 E C -0.379 176.153 176.600 -0.112 0.000 1.008 182 E CA 2.330 58.595 56.400 -0.225 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 4.913 4.740 -0.001 0.000 0.293 183 N C -1.165 174.359 175.510 0.023 0.000 1.273 183 N CA -0.469 52.593 53.050 0.021 0.000 1.022 183 N CB 0.207 38.713 38.487 0.031 0.000 1.334 183 N HN 0.108 nan 8.380 nan 0.000 0.519 184 L N 1.550 122.767 121.223 -0.011 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 -1.686 53.143 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 -0.091 62.968 63.100 -0.067 0.000 0.771 185 P CB 0.585 32.265 31.700 -0.034 0.000 0.858 186 E N 3.493 123.363 120.200 -0.550 0.000 2.170 186 E HA -0.403 3.947 4.350 -0.001 0.000 0.229 186 E C 1.661 178.018 176.600 -0.406 0.000 1.074 186 E CA 2.188 58.052 56.400 -0.894 0.000 0.930 186 E CB -0.149 29.145 29.700 -0.677 0.000 0.806 186 E HN 0.332 nan 8.360 nan 0.000 0.478 187 K N 0.036 120.347 120.400 -0.149 0.000 2.044 187 K HA -0.238 4.082 4.320 -0.001 0.000 0.210 187 K C 2.084 178.712 176.600 0.046 0.000 1.049 187 K CA 2.120 58.439 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 -0.421 119.764 120.200 -0.024 0.000 2.152 188 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 188 E C 1.968 178.544 176.600 -0.041 0.000 0.983 188 E CA 0.745 57.139 56.400 -0.009 0.000 0.818 188 E CB -0.034 29.655 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 -0.114 119.676 119.914 -0.208 0.000 2.392 190 V HA -0.215 3.905 4.120 -0.001 0.000 0.249 190 V C 2.312 178.302 176.094 -0.174 0.000 1.059 190 V CA 3.242 65.373 62.300 -0.283 0.000 1.051 190 V CB -1.136 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 1.389 115.917 114.554 -0.043 0.000 2.595 191 T HA -0.204 4.145 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 2.131 64.264 62.100 0.054 0.000 1.166 191 T CB -0.626 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 2.379 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 -0.383 108.342 108.800 -0.125 0.000 2.484 193 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.215 193 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.215 193 G C 1.718 176.498 174.900 -0.200 0.000 1.219 193 G CA 0.935 45.934 45.100 -0.167 0.000 0.791 193 G HN 0.528 nan 8.290 nan 0.000 0.550 194 I N 0.342 120.824 120.570 -0.146 0.000 2.315 194 I HA -0.172 3.998 4.170 -0.001 0.000 0.251 194 I C 2.682 178.737 176.117 -0.103 0.000 1.125 194 I CA 1.872 63.107 61.300 -0.108 0.000 1.392 194 I CB -0.109 37.860 38.000 -0.051 0.000 1.065 194 I HN 0.218 nan 8.210 nan 0.000 0.424 195 K N 0.848 121.178 120.400 -0.117 0.000 2.001 195 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 195 K C 2.142 178.583 176.600 -0.265 0.000 1.048 195 K CA 1.458 57.697 56.287 -0.081 0.000 0.932 195 K CB -0.219 32.292 32.500 0.018 0.000 0.715 195 K HN 0.413 nan 8.250 nan 0.000 0.437 196 A N 1.450 123.830 122.820 -0.733 0.000 1.883 196 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 196 A C 2.079 179.451 177.584 -0.354 0.000 1.186 196 A CA 1.608 53.002 52.037 -1.071 0.000 0.624 196 A CB -0.723 17.646 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 4.206 4.340 -0.001 0.000 0.208 197 L C 2.171 179.004 176.870 -0.061 0.000 1.077 197 L CA 2.530 57.297 54.840 -0.122 0.000 0.747 197 L CB -0.592 41.401 42.059 -0.109 0.000 0.896 197 L HN 0.418 nan 8.230 nan 0.000 0.432 198 K N -0.413 119.958 120.400 -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 2.111 176.770 174.600 0.097 0.000 1.077 199 S CA 2.200 60.486 58.200 0.144 0.000 1.159 199 S CB -1.245 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 1.468 117.219 115.700 0.085 0.000 2.523 200 S HA -0.077 4.392 4.470 -0.001 0.000 0.226 200 S C 1.817 176.435 174.600 0.031 0.000 1.062 200 S CA 1.392 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 1.382 122.612 121.223 0.013 0.000 2.353 201 L HA 0.046 4.386 4.340 -0.001 0.000 0.220 201 L C 1.086 177.964 176.870 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 0.273 120.485 120.200 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 -0.424 29.293 29.700 0.028 0.000 1.297 202 E HN 0.338 nan 8.360 nan 0.000 0.440 203 E N -0.300 119.912 120.200 0.020 0.000 2.152 203 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 203 E C 1.080 177.688 176.600 0.014 0.000 0.983 203 E CA 0.784 57.194 56.400 0.018 0.000 0.818 203 E CB 0.030 29.739 29.700 0.016 0.000 0.758 203 E HN 0.303 nan 8.360 nan 0.000 0.467 204 G N 1.071 109.879 108.800 0.012 0.000 3.496 204 G HA2 0.026 3.986 3.960 -0.001 0.000 0.273 204 G HA3 0.026 3.986 3.960 -0.001 0.000 0.273 204 G C 0.573 175.479 174.900 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 0.484 120.692 120.200 0.014 0.000 4.217 205 E HA -0.357 3.993 4.350 -0.001 0.000 0.199 205 E C 0.658 177.267 176.600 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 0.343 120.550 120.200 0.012 0.000 2.415 206 E HA 0.076 4.425 4.350 -0.001 0.000 0.260 206 E C 0.977 177.582 176.600 0.010 0.000 1.016 206 E CA 0.389 56.795 56.400 0.011 0.000 0.924 206 E CB 0.257 29.962 29.700 0.009 0.000 0.961 206 E HN 0.400 nan 8.360 nan 0.000 0.459 207 L N 5.209 126.439 121.223 0.011 0.000 2.395 207 L HA 0.028 4.367 4.340 -0.001 0.000 0.218 207 L C 0.758 177.631 176.870 0.005 0.000 1.130 207 L CA 1.236 56.081 54.840 0.007 0.000 0.826 207 L CB -0.810 41.255 42.059 0.011 0.000 0.941 207 L HN 0.760 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 57.953 56.287 0.008 0.000 0.609 208 K CB -1.786 30.716 32.500 0.003 0.000 0.915 208 K HN 0.375 nan 8.250 nan 0.000 0.766 209 A N 1.723 124.548 122.820 0.009 0.000 2.316 209 A HA 0.581 4.900 4.320 -0.001 0.000 0.324 209 A C -2.524 175.061 177.584 0.003 0.000 1.375 209 A CA -1.201 50.843 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 0.248 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 -0.225 62.859 63.100 -0.026 0.000 0.793 210 P CB 0.741 32.417 31.700 -0.039 0.000 0.977 211 E N 1.801 121.972 120.200 -0.049 0.000 2.145 211 E HA 0.523 4.872 4.350 -0.001 0.000 0.270 211 E C -1.193 175.350 176.600 -0.096 0.000 0.906 211 E CA -0.640 55.731 56.400 -0.049 0.000 0.761 211 E CB 0.605 30.279 29.700 -0.043 0.000 1.116 211 E HN 0.358 nan 8.360 nan 0.000 0.408 212 I N 2.799 123.294 120.570 -0.125 0.000 2.686 212 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 212 I C -1.781 174.193 176.117 -0.240 0.000 1.114 212 I CA -0.501 60.639 61.300 -0.266 0.000 1.038 212 I CB 1.708 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 4.521 127.231 122.820 -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 1.907 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 0.048 115.965 115.700 0.360 0.000 2.588 214 S HA 0.817 5.286 4.470 -0.001 0.000 0.269 214 S C -0.996 173.642 174.600 0.064 0.000 1.157 214 S CA -0.505 57.865 58.200 0.283 0.000 0.824 214 S CB 1.197 64.588 63.200 0.318 0.000 1.126 214 S HN 1.750 nan 8.310 nan 0.000 0.464 215 I N 0.707 121.125 120.570 -0.253 0.000 2.894 215 I HA 0.751 4.920 4.170 -0.001 0.000 0.302 215 I C -1.348 174.640 176.117 -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 4.893 119.367 114.554 -0.133 0.000 2.893 216 T HA 0.345 4.694 4.350 -0.001 0.000 0.293 216 T C -0.854 173.807 174.700 -0.066 0.000 1.027 216 T CA -0.357 61.705 62.100 -0.064 0.000 0.988 216 T CB 1.578 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 4.954 124.834 119.914 -0.057 0.000 2.790 217 V HA 0.353 4.473 4.120 -0.001 0.000 0.304 217 V C 1.634 177.734 176.094 0.010 0.000 1.142 217 V CA 2.667 64.957 62.300 -0.017 0.000 1.282 217 V CB 0.276 32.090 31.823 -0.015 0.000 0.877 217 V HN 1.561 nan 8.190 nan 0.000 0.504 218 G N 4.451 113.276 108.800 0.042 0.000 2.254 218 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.225 218 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.225 218 G C 0.070 175.004 174.900 0.057 0.000 1.003 218 G CA 0.321 45.452 45.100 0.051 0.000 0.622 218 G HN 1.427 nan 8.290 nan 0.000 0.507 219 N N -0.534 118.172 118.700 0.009 0.000 3.204 219 N HA 0.470 5.209 4.740 -0.001 0.000 0.285 219 N C -0.596 174.743 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.856 39.310 38.487 -0.055 0.000 1.645 219 N HN 0.280 nan 8.380 nan 0.000 0.586 220 K N -0.612 119.552 120.400 -0.393 0.000 2.118 220 K HA 0.199 4.518 4.320 -0.001 0.000 0.240 220 K C -0.567 175.885 176.600 -0.246 0.000 1.035 220 K CA -0.313 55.651 56.287 -0.538 0.000 0.899 220 K CB 0.323 32.584 32.500 -0.397 0.000 1.085 220 K HN 0.348 nan 8.250 nan 0.000 0.498 221 Y N 1.004 121.182 120.300 -0.203 0.000 2.480 221 Y HA 0.009 4.559 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 0.524 58.584 58.100 -0.068 0.000 1.430 221 Y CB 0.676 39.114 38.460 -0.036 0.000 1.311 221 Y HN 0.386 nan 8.280 nan 0.000 0.575 222 R N 4.912 125.571 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.739 174.729 176.300 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 0.116 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.142 125.829 120.570 0.196 0.000 2.325 223 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.375 175.891 176.117 0.248 0.000 1.019 223 I CA -0.806 60.616 61.300 0.203 0.000 1.302 223 I CB 0.688 38.746 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 -0.824 57.290 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 2.604 123.076 120.400 0.119 0.000 2.313 225 D HA 0.020 4.659 4.640 -0.001 0.000 0.247 225 D C 0.879 177.241 176.300 0.103 0.000 1.094 225 D CA -0.449 53.600 54.000 0.082 0.000 0.925 225 D CB 1.053 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 0.524 120.369 119.800 0.075 0.000 2.124 226 Q HA -0.328 4.011 4.340 -0.001 0.000 0.215 226 Q C 1.250 177.298 176.000 0.080 0.000 1.015 226 Q CA 2.404 58.249 55.803 0.069 0.000 0.890 226 Q CB 0.074 28.838 28.738 0.044 0.000 0.966 226 Q HN 0.526 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 4.176 4.350 -0.001 0.000 0.191 227 E C 1.709 178.362 176.600 0.088 0.000 0.985 227 E CA 1.408 57.841 56.400 0.056 0.000 0.801 227 E CB -0.212 29.505 29.700 0.028 0.000 0.750 227 E HN 0.506 nan 8.360 nan 0.000 0.452 228 E N 0.335 120.603 120.200 0.115 0.000 2.058 228 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 228 E C 2.053 178.915 176.600 0.437 0.000 0.997 228 E CA 1.341 57.861 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 1.001 121.145 119.914 0.383 0.000 2.358 229 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 229 V C 2.322 178.610 176.094 0.322 0.000 1.047 229 V CA 2.343 64.876 62.300 0.390 0.000 1.035 229 V CB -0.392 31.549 31.823 0.197 0.000 0.658 229 V HN 0.252 nan 8.190 nan 0.000 0.452 230 K N -0.117 120.395 120.400 0.186 0.000 2.281 230 K HA -0.254 4.065 4.320 -0.001 0.000 0.203 230 K C 2.221 178.869 176.600 0.080 0.000 1.046 230 K CA 1.793 58.146 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 -0.352 120.089 120.400 0.068 0.000 2.097 231 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 231 K C 1.326 177.777 176.600 -0.248 0.000 1.050 231 K CA 1.290 57.495 56.287 -0.137 0.000 0.938 231 K CB 0.009 32.341 32.500 -0.280 0.000 0.718 231 K HN 0.080 nan 8.250 nan 0.000 0.442 232 F N 0.598 120.569 119.950 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 -0.503 57.511 58.000 0.023 0.000 1.450 232 F CB -0.195 38.822 39.000 0.028 0.000 1.107 232 F HN -0.005 nan 8.300 nan 0.000 0.563 233 L N 0.000 121.336 121.223 0.188 0.000 2.949 233 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 233 L CA 0.000 54.903 54.840 0.105 0.000 0.813 233 L CB 0.000 42.111 42.059 0.087 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502