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 1tpe_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VRGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.011 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 K N 1.570 121.976 120.400 0.010 0.000 6.595 3 K HA -0.080 4.240 4.320 0.000 0.000 0.817 3 K C -2.823 173.807 176.600 0.050 0.000 2.257 3 K CA 0.483 56.784 56.287 0.023 0.000 1.680 3 K CB -0.898 31.612 32.500 0.016 0.000 2.220 3 K HN 0.520 nan 8.250 nan 0.000 0.275 4 P HA -0.034 nan 4.420 nan 0.000 0.275 4 P C -0.537 176.816 177.300 0.088 0.000 1.270 4 P CA -0.371 62.769 63.100 0.068 0.000 0.791 4 P CB 0.394 32.137 31.700 0.072 0.000 1.089 5 Q N 1.242 121.090 119.800 0.080 0.000 2.239 5 Q HA 0.048 4.389 4.340 0.000 0.000 0.286 5 Q C -1.929 174.120 176.000 0.081 0.000 1.102 5 Q CA -1.269 54.578 55.803 0.073 0.000 0.936 5 Q CB -0.165 28.605 28.738 0.054 0.000 1.127 5 Q HN 0.209 nan 8.270 nan 0.000 0.380 6 P HA 0.116 nan 4.420 nan 0.000 0.271 6 P C -0.737 176.560 177.300 -0.006 0.000 1.233 6 P CA 0.244 63.387 63.100 0.072 0.000 0.789 6 P CB 0.637 32.351 31.700 0.024 0.000 0.951 7 I N -0.095 120.467 120.570 -0.013 0.000 2.569 7 I HA 0.499 4.670 4.170 0.000 0.000 0.290 7 I C -0.440 175.652 176.117 -0.041 0.000 1.088 7 I CA -0.871 60.399 61.300 -0.050 0.000 1.047 7 I CB 2.204 40.214 38.000 0.017 0.000 1.237 7 I HN 0.247 nan 8.210 nan 0.000 0.421 8 A N 5.075 127.845 122.820 -0.084 0.000 2.399 8 A HA 0.854 5.174 4.320 0.000 0.000 0.327 8 A C -0.286 177.362 177.584 0.107 0.000 1.367 8 A CA -0.483 51.572 52.037 0.029 0.000 0.842 8 A CB 0.604 19.519 19.000 -0.141 0.000 1.142 8 A HN 0.737 nan 8.150 nan 0.000 0.495 9 A N 2.072 124.984 122.820 0.152 0.000 2.274 9 A HA 0.721 5.041 4.320 0.000 0.000 0.309 9 A C 0.443 178.037 177.584 0.016 0.000 1.226 9 A CA 0.082 52.144 52.037 0.040 0.000 0.853 9 A CB 0.553 19.562 19.000 0.014 0.000 1.146 9 A HN 1.864 nan 8.150 nan 0.000 0.518 10 A N 3.146 125.793 122.820 -0.289 0.000 2.269 10 A HA 0.521 4.841 4.320 0.000 0.000 0.302 10 A C 0.027 177.355 177.584 -0.427 0.000 1.266 10 A CA -0.551 51.147 52.037 -0.566 0.000 0.894 10 A CB -0.196 18.177 19.000 -1.043 0.000 1.147 10 A HN 0.788 nan 8.150 nan 0.000 0.537 11 N N 2.935 121.514 118.700 -0.201 0.000 2.485 11 N HA 0.179 4.920 4.740 0.000 0.000 0.243 11 N C 0.144 175.666 175.510 0.020 0.000 0.987 11 N CA -0.719 52.241 53.050 -0.149 0.000 0.940 11 N CB 0.285 38.707 38.487 -0.108 0.000 1.122 11 N HN 0.645 nan 8.380 nan 0.000 0.509 12 W N 3.591 124.827 121.300 -0.107 0.000 2.595 12 W HA 0.116 4.775 4.660 -0.002 0.000 0.257 12 W C 0.867 177.338 176.519 -0.081 0.000 1.267 12 W CA -0.153 57.141 57.345 -0.086 0.000 1.300 12 W CB -0.643 28.780 29.460 -0.061 0.000 1.120 12 W HN 0.557 nan 8.180 nan 0.000 0.618 13 K N -1.256 119.198 120.400 0.090 0.000 1.970 13 K HA -0.352 3.968 4.320 0.000 0.000 0.407 13 K C 0.334 176.955 176.600 0.035 0.000 1.724 13 K CA 1.145 57.435 56.287 0.004 0.000 0.807 13 K CB -1.643 30.852 32.500 -0.008 0.000 1.153 13 K HN 0.033 nan 8.250 nan 0.000 0.789 14 C N 3.309 122.621 119.300 0.020 0.000 3.247 14 C HA 0.203 4.663 4.460 0.000 0.000 0.573 14 C C -0.548 174.460 174.990 0.030 0.000 1.106 14 C CA -0.319 58.710 59.018 0.018 0.000 1.209 14 C CB -2.406 25.341 27.740 0.011 0.000 1.460 14 C HN 0.358 nan 8.230 nan 0.000 0.634 15 N N 0.944 119.671 118.700 0.045 0.000 2.405 15 N HA 0.767 5.507 4.740 0.000 0.000 0.285 15 N C -0.440 175.058 175.510 -0.020 0.000 1.262 15 N CA 0.255 53.302 53.050 -0.004 0.000 0.773 15 N CB 2.120 40.569 38.487 -0.064 0.000 1.490 15 N HN 0.692 nan 8.380 nan 0.000 0.486 16 G N -0.192 108.548 108.800 -0.101 0.000 2.402 16 G HA2 0.220 4.180 3.960 0.000 0.000 0.666 16 G HA3 0.220 4.180 3.960 0.000 0.000 0.666 16 G C -1.217 173.572 174.900 -0.185 0.000 1.402 16 G CA -0.384 44.560 45.100 -0.259 0.000 0.920 16 G HN 0.827 nan 8.290 nan 0.000 0.651 17 S N -0.260 115.256 115.700 -0.306 0.000 2.618 17 S HA 0.646 5.116 4.470 0.000 0.000 0.277 17 S C 0.903 175.356 174.600 -0.244 0.000 1.138 17 S CA 0.074 58.171 58.200 -0.172 0.000 0.844 17 S CB 2.024 65.160 63.200 -0.106 0.000 1.127 17 S HN 0.830 nan 8.310 nan 0.000 0.474 18 Q N 0.460 120.191 119.800 -0.115 0.000 2.084 18 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 18 Q C 2.100 178.016 176.000 -0.140 0.000 0.978 18 Q CA 1.773 57.507 55.803 -0.115 0.000 0.844 18 Q CB -0.265 28.461 28.738 -0.020 0.000 0.898 18 Q HN 0.837 nan 8.270 nan 0.000 0.426 19 Q N 0.468 120.197 119.800 -0.118 0.000 2.050 19 Q HA -0.195 4.146 4.340 0.000 0.000 0.202 19 Q C 2.276 178.185 176.000 -0.152 0.000 0.980 19 Q CA 1.916 57.651 55.803 -0.112 0.000 0.840 19 Q CB -0.045 28.640 28.738 -0.088 0.000 0.898 19 Q HN 0.413 nan 8.270 nan 0.000 0.424 20 S N 0.024 115.612 115.700 -0.187 0.000 2.368 20 S HA -0.124 4.347 4.470 0.000 0.000 0.224 20 S C 1.972 176.380 174.600 -0.320 0.000 1.029 20 S CA 1.046 59.105 58.200 -0.234 0.000 0.988 20 S CB -0.565 62.489 63.200 -0.243 0.000 0.838 20 S HN 0.459 nan 8.310 nan 0.000 0.462 21 L N 2.148 123.142 121.223 -0.382 0.000 2.141 21 L HA -0.033 4.307 4.340 0.000 0.000 0.209 21 L C 3.108 179.801 176.870 -0.295 0.000 1.094 21 L CA 1.325 55.886 54.840 -0.464 0.000 0.763 21 L CB -0.822 40.898 42.059 -0.564 0.000 0.908 21 L HN 0.607 nan 8.230 nan 0.000 0.437 22 S N -0.800 114.775 115.700 -0.209 0.000 2.406 22 S HA -0.125 4.345 4.470 0.000 0.000 0.228 22 S C 1.644 176.152 174.600 -0.152 0.000 1.020 22 S CA 0.581 58.696 58.200 -0.142 0.000 0.965 22 S CB -0.217 62.927 63.200 -0.095 0.000 0.798 22 S HN 0.461 nan 8.310 nan 0.000 0.488 23 E N 0.878 120.975 120.200 -0.172 0.000 2.106 23 E HA -0.049 4.301 4.350 0.000 0.000 0.192 23 E C 2.001 178.465 176.600 -0.228 0.000 0.984 23 E CA 1.043 57.343 56.400 -0.166 0.000 0.806 23 E CB -0.310 29.302 29.700 -0.146 0.000 0.750 23 E HN 0.449 nan 8.360 nan 0.000 0.458 24 L N 1.281 122.314 121.223 -0.317 0.000 2.109 24 L HA -0.113 4.227 4.340 0.000 0.000 0.207 24 L C 2.101 178.535 176.870 -0.726 0.000 1.086 24 L CA 1.218 55.758 54.840 -0.499 0.000 0.760 24 L CB -0.121 41.637 42.059 -0.502 0.000 0.910 24 L HN 0.074 nan 8.230 nan 0.000 0.437 25 I N -0.426 119.879 120.570 -0.441 0.000 2.226 25 I HA -0.255 3.915 4.170 0.000 0.000 0.245 25 I C 1.993 177.984 176.117 -0.209 0.000 1.100 25 I CA 1.214 62.335 61.300 -0.299 0.000 1.374 25 I CB -1.097 36.840 38.000 -0.105 0.000 1.057 25 I HN 0.303 nan 8.210 nan 0.000 0.413 26 D N 1.198 121.497 120.400 -0.168 0.000 2.123 26 D HA -0.185 4.455 4.640 0.000 0.000 0.196 26 D C 2.321 178.581 176.300 -0.066 0.000 0.992 26 D CA 0.914 54.858 54.000 -0.093 0.000 0.833 26 D CB -0.339 40.413 40.800 -0.080 0.000 0.954 26 D HN 0.272 nan 8.370 nan 0.000 0.455 27 L N 0.041 121.191 121.223 -0.121 0.000 1.990 27 L HA -0.241 4.099 4.340 0.000 0.000 0.213 27 L C 2.331 179.270 176.870 0.115 0.000 1.072 27 L CA 1.390 56.206 54.840 -0.039 0.000 0.755 27 L CB -0.230 41.766 42.059 -0.105 0.000 0.889 27 L HN -0.057 nan 8.230 nan 0.000 0.432 28 F N 0.421 120.352 119.950 -0.031 0.000 2.126 28 F HA -0.217 4.310 4.527 0.000 0.000 0.299 28 F C 2.498 178.254 175.800 -0.074 0.000 1.096 28 F CA 1.024 58.941 58.000 -0.137 0.000 1.255 28 F CB -1.540 37.148 39.000 -0.520 0.000 0.997 28 F HN 0.250 nan 8.300 nan 0.000 0.479 29 N N -0.286 118.489 118.700 0.124 0.000 2.289 29 N HA -0.124 4.617 4.740 0.000 0.000 0.184 29 N C 1.672 177.283 175.510 0.168 0.000 1.016 29 N CA 1.127 54.260 53.050 0.138 0.000 0.872 29 N CB -0.424 38.087 38.487 0.039 0.000 0.973 29 N HN 0.104 nan 8.380 nan 0.000 0.433 30 S N -0.682 115.107 115.700 0.149 0.000 2.556 30 S HA 0.111 4.581 4.470 0.000 0.000 0.216 30 S C 0.301 174.999 174.600 0.163 0.000 0.970 30 S CA -0.013 58.260 58.200 0.122 0.000 0.912 30 S CB 0.403 63.652 63.200 0.081 0.000 0.790 30 S HN 0.180 nan 8.310 nan 0.000 0.504 31 T N 2.207 116.910 114.554 0.249 0.000 2.771 31 T HA 0.248 4.598 4.350 0.000 0.000 0.291 31 T C -0.052 174.814 174.700 0.277 0.000 0.954 31 T CA -0.157 62.079 62.100 0.226 0.000 1.045 31 T CB 1.385 70.384 68.868 0.219 0.000 0.917 31 T HN 0.070 nan 8.240 nan 0.000 0.484 32 S N 3.906 119.718 115.700 0.186 0.000 2.422 32 S HA 0.383 4.853 4.470 0.000 0.000 0.283 32 S C -0.122 174.567 174.600 0.148 0.000 1.163 32 S CA -0.755 57.551 58.200 0.177 0.000 1.054 32 S CB -0.586 62.680 63.200 0.110 0.000 0.967 32 S HN 0.540 nan 8.310 nan 0.000 0.499 33 I N 5.769 126.442 120.570 0.172 0.000 2.330 33 I HA 0.309 4.479 4.170 0.000 0.000 0.286 33 I C 0.617 176.776 176.117 0.070 0.000 1.025 33 I CA -0.411 60.929 61.300 0.068 0.000 1.197 33 I CB 1.237 39.190 38.000 -0.078 0.000 1.358 33 I HN 0.652 nan 8.210 nan 0.000 0.467 34 N N 3.065 121.838 118.700 0.121 0.000 2.405 34 N HA -0.020 4.720 4.740 0.000 0.000 0.175 34 N C 0.400 175.991 175.510 0.134 0.000 1.051 34 N CA 0.262 53.380 53.050 0.115 0.000 0.899 34 N CB 0.221 38.766 38.487 0.097 0.000 1.000 34 N HN 0.596 nan 8.380 nan 0.000 0.451 35 H N -0.480 118.574 119.070 -0.027 0.000 2.570 35 H HA 0.270 4.826 4.556 0.001 0.000 0.342 35 H C -0.880 174.424 175.328 -0.040 0.000 1.245 35 H CA -0.697 55.331 56.048 -0.033 0.000 1.318 35 H CB 0.373 30.105 29.762 -0.050 0.000 1.694 35 H HN -0.130 nan 8.280 nan 0.000 0.592 36 D N 0.980 121.348 120.400 -0.053 0.000 2.383 36 D HA 0.255 4.895 4.640 0.000 0.000 0.245 36 D C -0.881 175.300 176.300 -0.199 0.000 1.263 36 D CA -0.115 53.815 54.000 -0.116 0.000 0.936 36 D CB -0.309 40.482 40.800 -0.016 0.000 1.053 36 D HN 0.376 nan 8.370 nan 0.000 0.507 37 V N 3.291 122.983 119.914 -0.369 0.000 2.823 37 V HA 0.509 4.629 4.120 0.000 0.000 0.312 37 V C -1.295 174.621 176.094 -0.296 0.000 1.072 37 V CA -0.823 61.269 62.300 -0.346 0.000 0.937 37 V CB 2.127 33.619 31.823 -0.552 0.000 1.013 37 V HN 0.503 nan 8.190 nan 0.000 0.430 38 Q N 4.243 123.899 119.800 -0.240 0.000 2.314 38 Q HA 0.507 4.847 4.340 0.000 0.000 0.259 38 Q C -1.126 174.628 176.000 -0.410 0.000 0.951 38 Q CA -0.102 55.526 55.803 -0.292 0.000 0.909 38 Q CB 1.030 29.649 28.738 -0.199 0.000 1.236 38 Q HN 0.885 nan 8.270 nan 0.000 0.444 39 C N 3.776 122.727 119.300 -0.582 0.000 2.319 39 C HA 0.790 5.250 4.460 0.000 0.000 0.335 39 C C -0.462 174.162 174.990 -0.610 0.000 1.274 39 C CA -0.863 57.730 59.018 -0.708 0.000 1.806 39 C CB 0.436 27.322 27.740 -1.423 0.000 2.329 39 C HN 0.654 nan 8.230 nan 0.000 0.524 40 V N 3.898 123.552 119.914 -0.434 0.000 2.531 40 V HA 0.511 4.631 4.120 0.000 0.000 0.301 40 V C -0.424 175.483 176.094 -0.311 0.000 1.034 40 V CA -0.437 61.613 62.300 -0.416 0.000 0.865 40 V CB 1.708 33.221 31.823 -0.517 0.000 0.995 40 V HN 0.666 nan 8.190 nan 0.000 0.424 41 V N 3.961 123.697 119.914 -0.296 0.000 2.350 41 V HA 0.659 4.779 4.120 0.000 0.000 0.285 41 V C 0.440 176.261 176.094 -0.454 0.000 1.014 41 V CA -0.476 61.526 62.300 -0.497 0.000 0.831 41 V CB 1.652 33.193 31.823 -0.471 0.000 1.000 41 V HN 0.988 nan 8.190 nan 0.000 0.433 42 A N 4.440 126.961 122.820 -0.499 0.000 2.366 42 A HA 0.696 5.016 4.320 0.000 0.000 0.322 42 A C 0.551 177.972 177.584 -0.272 0.000 1.397 42 A CA -0.224 51.639 52.037 -0.290 0.000 0.984 42 A CB 0.186 19.073 19.000 -0.189 0.000 1.149 42 A HN 0.914 nan 8.150 nan 0.000 0.540 43 S N 1.761 117.405 115.700 -0.093 0.000 2.745 43 S HA 0.698 5.169 4.470 0.000 0.000 0.292 43 S C 0.558 175.215 174.600 0.095 0.000 1.133 43 S CA 0.097 58.424 58.200 0.213 0.000 0.998 43 S CB 0.707 64.173 63.200 0.443 0.000 1.087 43 S HN 1.281 nan 8.310 nan 0.000 0.551 44 T N -0.732 113.911 114.554 0.148 0.000 2.855 44 T HA 0.174 4.524 4.350 0.000 0.000 0.314 44 T C 0.723 175.374 174.700 -0.082 0.000 1.077 44 T CA -0.233 61.815 62.100 -0.087 0.000 1.095 44 T CB -0.390 68.430 68.868 -0.082 0.000 0.987 44 T HN 0.439 nan 8.240 nan 0.000 0.546 45 F N 1.074 120.996 119.950 -0.046 0.000 2.161 45 F HA -0.041 4.485 4.527 -0.001 0.000 0.300 45 F C 2.655 178.384 175.800 -0.118 0.000 1.089 45 F CA 0.717 58.669 58.000 -0.079 0.000 1.282 45 F CB -1.315 37.619 39.000 -0.110 0.000 1.010 45 F HN 0.373 nan 8.300 nan 0.000 0.485 46 V N -0.664 119.241 119.914 -0.015 0.000 2.407 46 V HA -0.305 3.816 4.120 0.000 0.000 0.248 46 V C 1.773 177.791 176.094 -0.127 0.000 1.055 46 V CA 2.155 64.364 62.300 -0.151 0.000 1.049 46 V CB -0.854 30.774 31.823 -0.325 0.000 0.662 46 V HN 0.446 nan 8.190 nan 0.000 0.455 47 H N -1.209 117.929 119.070 0.114 0.000 2.539 47 H HA 0.190 4.745 4.556 -0.001 0.000 0.267 47 H C 1.993 177.428 175.328 0.178 0.000 0.982 47 H CA -0.049 56.080 56.048 0.135 0.000 1.146 47 H CB 0.052 29.904 29.762 0.150 0.000 1.382 47 H HN 0.310 nan 8.280 nan 0.000 0.577 48 L N 0.176 121.551 121.223 0.254 0.000 2.083 48 L HA -0.179 4.161 4.340 0.000 0.000 0.209 48 L C 2.651 179.740 176.870 0.365 0.000 1.083 48 L CA 1.064 56.081 54.840 0.294 0.000 0.752 48 L CB -0.295 41.935 42.059 0.284 0.000 0.899 48 L HN 0.391 nan 8.230 nan 0.000 0.433 49 A N -0.276 122.764 122.820 0.367 0.000 1.897 49 A HA -0.227 4.093 4.320 0.000 0.000 0.215 49 A C 2.350 180.067 177.584 0.222 0.000 1.181 49 A CA 1.627 53.886 52.037 0.370 0.000 0.620 49 A CB -0.499 18.740 19.000 0.398 0.000 0.821 49 A HN 0.444 nan 8.150 nan 0.000 0.443 50 M N -0.169 119.554 119.600 0.204 0.000 2.117 50 M HA -0.147 4.333 4.480 0.000 0.000 0.262 50 M C 1.882 178.267 176.300 0.142 0.000 1.065 50 M CA 2.339 57.730 55.300 0.152 0.000 1.114 50 M CB -0.550 32.141 32.600 0.150 0.000 1.361 50 M HN 0.379 nan 8.290 nan 0.000 0.408 51 T N 0.754 115.422 114.554 0.190 0.000 2.708 51 T HA -0.182 4.169 4.350 0.000 0.000 0.266 51 T C 1.759 176.540 174.700 0.135 0.000 1.037 51 T CA 1.842 64.051 62.100 0.181 0.000 1.146 51 T CB -0.265 68.746 68.868 0.238 0.000 0.865 51 T HN 0.454 nan 8.240 nan 0.000 0.435 52 K N 0.699 121.185 120.400 0.143 0.000 2.026 52 K HA -0.149 4.171 4.320 0.000 0.000 0.208 52 K C 2.353 178.988 176.600 0.057 0.000 1.048 52 K CA 1.454 57.798 56.287 0.095 0.000 0.929 52 K CB -0.013 32.541 32.500 0.091 0.000 0.713 52 K HN 0.221 nan 8.250 nan 0.000 0.439 53 E N -0.045 120.190 120.200 0.058 0.000 2.047 53 E HA -0.142 4.208 4.350 0.000 0.000 0.191 53 E C 1.977 178.598 176.600 0.035 0.000 0.987 53 E CA 1.468 57.890 56.400 0.036 0.000 0.799 53 E CB 0.135 29.859 29.700 0.040 0.000 0.752 53 E HN 0.173 nan 8.360 nan 0.000 0.449 54 R N -0.280 120.247 120.500 0.045 0.000 2.200 54 R HA 0.193 4.533 4.340 0.000 0.000 0.208 54 R C 0.306 176.622 176.300 0.026 0.000 1.033 54 R CA 0.136 56.254 56.100 0.030 0.000 1.000 54 R CB 0.158 30.472 30.300 0.024 0.000 0.906 54 R HN 0.106 nan 8.270 nan 0.000 0.462 55 L N 1.656 122.904 121.223 0.043 0.000 2.260 55 L HA 0.140 4.480 4.340 0.000 0.000 0.289 55 L C 0.378 177.273 176.870 0.041 0.000 1.057 55 L CA 0.080 54.938 54.840 0.030 0.000 0.811 55 L CB 1.204 43.292 42.059 0.049 0.000 1.184 55 L HN 0.257 nan 8.230 nan 0.000 0.429 56 S N 1.970 117.692 115.700 0.036 0.000 2.526 56 S HA 0.039 4.509 4.470 0.000 0.000 0.220 56 S C 0.752 175.402 174.600 0.083 0.000 1.017 56 S CA -0.288 57.941 58.200 0.048 0.000 0.930 56 S CB -0.082 63.129 63.200 0.019 0.000 0.856 56 S HN 0.694 nan 8.310 nan 0.000 0.497 57 H N 4.758 123.845 119.070 0.028 0.000 3.070 57 H HA 0.163 4.719 4.556 0.001 0.000 0.313 57 H C -1.801 173.640 175.328 0.187 0.000 0.997 57 H CA -0.714 55.401 56.048 0.113 0.000 1.438 57 H CB 1.348 31.186 29.762 0.126 0.000 1.455 57 H HN 0.161 nan 8.280 nan 0.000 0.575 58 P HA -0.034 nan 4.420 nan 0.000 0.234 58 P C 0.515 177.960 177.300 0.242 0.000 1.167 58 P CA 0.892 64.109 63.100 0.194 0.000 0.763 58 P CB 0.243 31.991 31.700 0.080 0.000 0.835 59 K N -1.307 119.357 120.400 0.439 0.000 2.404 59 K HA 0.139 4.459 4.320 0.000 0.000 0.194 59 K C 0.116 176.595 176.600 -0.203 0.000 1.023 59 K CA 0.047 56.374 56.287 0.067 0.000 1.094 59 K CB -0.009 32.450 32.500 -0.068 0.000 0.841 59 K HN 0.147 nan 8.250 nan 0.000 0.523 60 F N 0.941 120.867 119.950 -0.041 0.000 2.422 60 F HA 0.227 4.755 4.527 0.002 0.000 0.333 60 F C 0.351 176.079 175.800 -0.121 0.000 1.095 60 F CA -1.124 56.806 58.000 -0.116 0.000 1.038 60 F CB 1.292 40.265 39.000 -0.046 0.000 1.156 60 F HN -0.302 nan 8.300 nan 0.000 0.483 61 V N 1.324 121.174 119.914 -0.108 0.000 3.074 61 V HA 0.756 4.876 4.120 0.000 0.000 0.314 61 V C -0.580 175.438 176.094 -0.126 0.000 1.117 61 V CA -1.200 61.017 62.300 -0.140 0.000 1.014 61 V CB 1.861 33.459 31.823 -0.375 0.000 1.057 61 V HN 0.696 nan 8.190 nan 0.000 0.438 62 I N 0.133 120.684 120.570 -0.030 0.000 2.648 62 I HA 1.050 5.220 4.170 0.000 0.000 0.304 62 I C -0.069 176.085 176.117 0.061 0.000 1.009 62 I CA -0.538 60.760 61.300 -0.004 0.000 1.114 62 I CB 1.693 39.731 38.000 0.064 0.000 1.293 62 I HN 1.127 nan 8.210 nan 0.000 0.449 63 A N 3.696 126.548 122.820 0.053 0.000 2.527 63 A HA 0.962 5.283 4.320 0.000 0.000 0.293 63 A C -0.775 176.879 177.584 0.116 0.000 1.117 63 A CA -0.484 51.647 52.037 0.156 0.000 0.723 63 A CB 1.253 20.338 19.000 0.142 0.000 1.313 63 A HN 1.261 nan 8.150 nan 0.000 0.411 64 A N -0.572 122.344 122.820 0.160 0.000 2.294 64 A HA 0.621 4.942 4.320 0.000 0.000 0.330 64 A C 0.243 177.823 177.584 -0.007 0.000 1.133 64 A CA -0.425 51.674 52.037 0.103 0.000 0.836 64 A CB 0.715 19.861 19.000 0.244 0.000 1.190 64 A HN 0.814 nan 8.150 nan 0.000 0.492 65 Q N -0.343 119.368 119.800 -0.149 0.000 2.319 65 Q HA 0.141 4.482 4.340 0.000 0.000 0.202 65 Q C -0.306 175.630 176.000 -0.107 0.000 0.896 65 Q CA 0.278 55.988 55.803 -0.155 0.000 0.942 65 Q CB 0.269 28.859 28.738 -0.247 0.000 1.083 65 Q HN 0.718 nan 8.270 nan 0.000 0.510 66 N N -0.978 117.693 118.700 -0.050 0.000 3.545 66 N HA 0.519 5.259 4.740 0.000 0.000 0.227 66 N C -2.194 173.418 175.510 0.169 0.000 1.380 66 N CA 0.068 53.134 53.050 0.027 0.000 0.892 66 N CB 0.975 39.471 38.487 0.014 0.000 1.441 66 N HN -0.013 nan 8.380 nan 0.000 0.497 67 A N 0.223 123.078 122.820 0.058 0.000 2.544 67 A HA 0.668 4.989 4.320 0.000 0.000 0.291 67 A C -1.468 176.059 177.584 -0.095 0.000 1.055 67 A CA -0.535 51.500 52.037 -0.004 0.000 0.651 67 A CB 0.304 19.253 19.000 -0.085 0.000 1.296 67 A HN 0.850 nan 8.150 nan 0.000 0.431 68 I N -2.168 118.311 120.570 -0.152 0.000 2.863 68 I HA 0.784 4.954 4.170 0.000 0.000 0.311 68 I C 1.111 177.107 176.117 -0.202 0.000 1.026 68 I CA -0.479 60.695 61.300 -0.210 0.000 1.077 68 I CB 1.952 39.752 38.000 -0.333 0.000 1.262 68 I HN 0.837 nan 8.210 nan 0.000 0.461 69 A N 3.333 126.034 122.820 -0.198 0.000 1.908 69 A HA -0.083 4.237 4.320 0.000 0.000 0.218 69 A C 0.969 178.491 177.584 -0.104 0.000 1.181 69 A CA 1.759 53.709 52.037 -0.144 0.000 0.627 69 A CB -0.398 18.530 19.000 -0.120 0.000 0.818 69 A HN 0.867 nan 8.150 nan 0.000 0.445 70 K N -1.911 118.416 120.400 -0.121 0.000 2.509 70 K HA 0.609 4.929 4.320 0.000 0.000 0.266 70 K C -0.955 175.666 176.600 0.035 0.000 0.987 70 K CA -0.607 55.663 56.287 -0.028 0.000 0.868 70 K CB 1.286 33.796 32.500 0.017 0.000 1.421 70 K HN -0.046 nan 8.250 nan 0.000 0.444 71 S N -0.350 115.402 115.700 0.086 0.000 2.603 71 S HA 0.737 5.208 4.470 0.000 0.000 0.268 71 S C 0.216 174.960 174.600 0.241 0.000 1.317 71 S CA 0.460 58.744 58.200 0.139 0.000 1.012 71 S CB 1.058 64.301 63.200 0.072 0.000 0.926 71 S HN 0.972 nan 8.310 nan 0.000 0.539 72 G N -0.037 108.901 108.800 0.230 0.000 2.373 72 G HA2 0.394 4.354 3.960 0.000 0.000 0.250 72 G HA3 0.394 4.354 3.960 0.000 0.000 0.250 72 G C -1.045 173.757 174.900 -0.163 0.000 1.304 72 G CA -0.334 44.790 45.100 0.039 0.000 0.948 72 G HN 0.969 nan 8.290 nan 0.000 0.474 73 A N -0.045 122.438 122.820 -0.562 0.000 3.048 73 A HA 0.634 4.954 4.320 0.000 0.000 0.264 73 A C -0.601 176.441 177.584 -0.902 0.000 1.796 73 A CA 0.119 51.807 52.037 -0.581 0.000 1.445 73 A CB -1.315 17.435 19.000 -0.417 0.000 1.074 73 A HN 0.852 nan 8.150 nan 0.000 0.621 74 F N 0.221 120.152 119.950 -0.031 0.000 2.584 74 F HA 0.196 4.723 4.527 -0.000 0.000 0.328 74 F C 0.732 176.507 175.800 -0.041 0.000 1.407 74 F CA -0.699 57.281 58.000 -0.033 0.000 1.145 74 F CB 0.307 39.284 39.000 -0.039 0.000 1.440 74 F HN 0.124 nan 8.300 nan 0.000 0.580 75 T N 1.034 115.613 114.554 0.043 0.000 2.891 75 T HA 0.286 4.637 4.350 0.000 0.000 0.296 75 T C 1.271 175.991 174.700 0.034 0.000 1.025 75 T CA 1.842 63.954 62.100 0.020 0.000 1.149 75 T CB 0.365 69.230 68.868 -0.006 0.000 1.007 75 T HN 0.992 nan 8.240 nan 0.000 0.528 76 G N 2.831 111.636 108.800 0.008 0.000 2.253 76 G HA2 -0.205 3.755 3.960 0.000 0.000 0.251 76 G HA3 -0.205 3.755 3.960 0.000 0.000 0.251 76 G C 0.114 175.002 174.900 -0.019 0.000 0.998 76 G CA -0.094 45.003 45.100 -0.005 0.000 0.621 76 G HN 0.655 nan 8.290 nan 0.000 0.524 77 E N -0.191 120.005 120.200 -0.007 0.000 2.312 77 E HA 0.617 4.967 4.350 0.000 0.000 0.259 77 E C -0.069 176.421 176.600 -0.184 0.000 1.122 77 E CA -0.436 55.928 56.400 -0.060 0.000 0.922 77 E CB 1.995 31.679 29.700 -0.027 0.000 1.109 77 E HN 0.276 nan 8.360 nan 0.000 0.442 78 V N 1.171 120.896 119.914 -0.315 0.000 2.588 78 V HA 0.245 4.365 4.120 0.000 0.000 0.304 78 V C 0.140 176.078 176.094 -0.261 0.000 1.042 78 V CA -0.712 61.324 62.300 -0.441 0.000 0.877 78 V CB 1.718 32.899 31.823 -1.070 0.000 0.996 78 V HN 0.764 nan 8.190 nan 0.000 0.425 79 S N 4.378 119.976 115.700 -0.171 0.000 2.687 79 S HA 0.599 5.069 4.470 0.000 0.000 0.283 79 S C 0.976 175.533 174.600 -0.072 0.000 1.170 79 S CA -0.771 57.359 58.200 -0.116 0.000 1.008 79 S CB 1.289 64.454 63.200 -0.058 0.000 1.026 79 S HN 0.496 nan 8.310 nan 0.000 0.541 80 L N 0.622 121.803 121.223 -0.070 0.000 2.042 80 L HA -0.017 4.323 4.340 0.000 0.000 0.210 80 L C -0.689 176.300 176.870 0.197 0.000 1.076 80 L CA 1.234 56.067 54.840 -0.011 0.000 0.749 80 L CB -1.776 40.211 42.059 -0.121 0.000 0.893 80 L HN 0.517 nan 8.230 nan 0.000 0.432 81 P HA -0.182 nan 4.420 nan 0.000 0.215 81 P C 1.930 179.297 177.300 0.111 0.000 1.157 81 P CA 1.587 64.758 63.100 0.117 0.000 0.868 81 P CB 0.009 31.750 31.700 0.068 0.000 0.788 82 I N -1.320 119.291 120.570 0.069 0.000 2.208 82 I HA -0.244 3.927 4.170 0.000 0.000 0.245 82 I C 2.450 178.636 176.117 0.115 0.000 1.097 82 I CA 1.392 62.724 61.300 0.052 0.000 1.363 82 I CB -0.684 37.292 38.000 -0.039 0.000 1.051 82 I HN -0.101 nan 8.210 nan 0.000 0.413 83 L N 0.476 121.793 121.223 0.156 0.000 1.994 83 L HA -0.250 4.090 4.340 0.000 0.000 0.208 83 L C 2.688 179.741 176.870 0.306 0.000 1.071 83 L CA 1.532 56.535 54.840 0.272 0.000 0.745 83 L CB -0.657 41.633 42.059 0.386 0.000 0.892 83 L HN 0.199 nan 8.230 nan 0.000 0.431 84 K N 0.319 120.891 120.400 0.288 0.000 2.044 84 K HA -0.301 4.019 4.320 0.000 0.000 0.210 84 K C 1.774 178.418 176.600 0.072 0.000 1.049 84 K CA 2.368 58.684 56.287 0.049 0.000 0.927 84 K CB -0.191 32.319 32.500 0.017 0.000 0.713 84 K HN 0.251 nan 8.250 nan 0.000 0.443 85 D N -0.626 119.845 120.400 0.119 0.000 2.149 85 D HA -0.196 4.445 4.640 0.000 0.000 0.198 85 D C 1.562 177.959 176.300 0.161 0.000 0.990 85 D CA 0.929 54.997 54.000 0.112 0.000 0.839 85 D CB -0.079 40.791 40.800 0.117 0.000 0.948 85 D HN 0.215 nan 8.370 nan 0.000 0.460 86 F N -0.101 119.870 119.950 0.035 0.000 2.699 86 F HA 0.198 4.726 4.527 0.002 0.000 0.298 86 F C 1.710 177.536 175.800 0.043 0.000 1.154 86 F CA 1.114 59.140 58.000 0.043 0.000 1.457 86 F CB 0.260 39.298 39.000 0.063 0.000 1.106 86 F HN 0.121 nan 8.300 nan 0.000 0.585 87 G N 0.629 109.481 108.800 0.087 0.000 2.140 87 G HA2 -0.186 3.775 3.960 0.000 0.000 0.211 87 G HA3 -0.186 3.775 3.960 0.000 0.000 0.211 87 G C -0.417 174.529 174.900 0.077 0.000 1.013 87 G CA 0.095 45.200 45.100 0.008 0.000 0.705 87 G HN 0.213 nan 8.290 nan 0.000 0.508 88 V N 0.292 120.300 119.914 0.157 0.000 2.370 88 V HA 0.413 4.534 4.120 0.000 0.000 0.283 88 V C 0.754 176.903 176.094 0.091 0.000 1.023 88 V CA -0.059 62.373 62.300 0.220 0.000 0.857 88 V CB 1.437 33.472 31.823 0.355 0.000 0.985 88 V HN 0.401 nan 8.190 nan 0.000 0.443 89 N N 2.879 121.647 118.700 0.114 0.000 2.187 89 N HA 0.217 4.957 4.740 0.000 0.000 0.212 89 N C -0.838 174.768 175.510 0.160 0.000 1.152 89 N CA -0.192 52.788 53.050 -0.117 0.000 0.872 89 N CB 0.543 38.979 38.487 -0.084 0.000 1.025 89 N HN 0.626 nan 8.380 nan 0.000 0.514 90 W N 1.052 122.502 121.300 0.250 0.000 2.915 90 W HA 0.625 5.285 4.660 -0.000 0.000 0.337 90 W C -0.862 175.799 176.519 0.236 0.000 1.102 90 W CA -0.600 56.878 57.345 0.223 0.000 1.224 90 W CB 1.589 31.109 29.460 0.100 0.000 1.416 90 W HN -0.282 nan 8.180 nan 0.000 0.503 91 I N 2.675 123.466 120.570 0.368 0.000 2.775 91 I HA 0.499 4.669 4.170 0.000 0.000 0.295 91 I C -1.451 174.733 176.117 0.112 0.000 1.287 91 I CA -1.039 60.368 61.300 0.178 0.000 1.029 91 I CB 1.740 39.737 38.000 -0.004 0.000 1.282 91 I HN 0.066 nan 8.210 nan 0.000 0.426 92 V N 7.362 127.317 119.914 0.069 0.000 2.427 92 V HA 0.538 4.658 4.120 0.000 0.000 0.286 92 V C -0.272 175.829 176.094 0.011 0.000 1.034 92 V CA -0.383 61.946 62.300 0.048 0.000 0.893 92 V CB 1.471 33.312 31.823 0.031 0.000 0.982 92 V HN 0.460 nan 8.190 nan 0.000 0.452 93 L N 3.226 124.455 121.223 0.010 0.000 2.455 93 L HA 0.721 5.062 4.340 0.000 0.000 0.264 93 L C 0.672 177.546 176.870 0.006 0.000 0.968 93 L CA -0.423 54.410 54.840 -0.011 0.000 0.827 93 L CB 2.126 44.151 42.059 -0.056 0.000 1.317 93 L HN 0.871 nan 8.230 nan 0.000 0.407 94 G N 0.757 109.567 108.800 0.016 0.000 2.212 94 G HA2 -0.244 3.716 3.960 0.000 0.000 0.255 94 G HA3 -0.244 3.716 3.960 0.000 0.000 0.255 94 G C 0.064 174.971 174.900 0.012 0.000 1.062 94 G CA -0.061 45.042 45.100 0.004 0.000 0.815 94 G HN 0.800 nan 8.290 nan 0.000 0.497 95 H N 0.941 119.986 119.070 -0.041 0.000 2.848 95 H HA 0.300 4.856 4.556 0.001 0.000 0.341 95 H C 2.091 177.367 175.328 -0.086 0.000 1.060 95 H CA 0.878 56.891 56.048 -0.059 0.000 1.444 95 H CB 1.020 30.758 29.762 -0.041 0.000 1.446 95 H HN 0.442 nan 8.280 nan 0.000 0.583 96 S N 3.310 118.693 115.700 -0.529 0.000 2.409 96 S HA -0.292 4.178 4.470 0.000 0.000 0.237 96 S C 1.523 175.936 174.600 -0.311 0.000 1.060 96 S CA 1.963 59.929 58.200 -0.390 0.000 1.052 96 S CB -0.282 62.635 63.200 -0.471 0.000 0.871 96 S HN 0.794 nan 8.310 nan 0.000 0.465 97 E N 0.842 120.937 120.200 -0.176 0.000 2.150 97 E HA -0.025 4.326 4.350 0.000 0.000 0.193 97 E C 2.550 179.002 176.600 -0.247 0.000 0.985 97 E CA 0.869 57.079 56.400 -0.317 0.000 0.814 97 E CB -0.071 29.668 29.700 0.065 0.000 0.752 97 E HN 0.558 nan 8.360 nan 0.000 0.466 98 R N 0.304 120.849 120.500 0.074 0.000 2.075 98 R HA 0.025 4.365 4.340 0.000 0.000 0.226 98 R C 2.316 178.640 176.300 0.040 0.000 1.114 98 R CA 0.803 57.025 56.100 0.203 0.000 0.972 98 R CB -0.121 30.315 30.300 0.227 0.000 0.869 98 R HN 0.082 nan 8.270 nan 0.000 0.437 99 R N 0.477 120.946 120.500 -0.051 0.000 2.081 99 R HA -0.078 4.262 4.340 0.000 0.000 0.235 99 R C 2.300 178.523 176.300 -0.128 0.000 1.131 99 R CA 1.535 57.588 56.100 -0.077 0.000 0.960 99 R CB -0.320 29.922 30.300 -0.096 0.000 0.856 99 R HN 0.181 nan 8.270 nan 0.000 0.436 100 A N 0.412 123.081 122.820 -0.251 0.000 1.855 100 A HA -0.107 4.213 4.320 0.000 0.000 0.213 100 A C 1.656 179.114 177.584 -0.210 0.000 1.195 100 A CA 0.996 52.867 52.037 -0.276 0.000 0.610 100 A CB -0.427 18.283 19.000 -0.483 0.000 0.837 100 A HN 0.290 nan 8.150 nan 0.000 0.444 101 Y N -2.879 117.227 120.300 -0.324 0.000 2.476 101 Y HA 0.140 4.690 4.550 0.000 0.000 0.283 101 Y C 1.090 176.622 175.900 -0.613 0.000 1.109 101 Y CA 0.003 57.766 58.100 -0.563 0.000 1.246 101 Y CB -0.423 37.424 38.460 -1.021 0.000 1.068 101 Y HN 0.368 nan 8.280 nan 0.000 0.552 102 Y N -0.209 120.181 120.300 0.151 0.000 2.658 102 Y HA 0.492 5.042 4.550 0.001 0.000 0.276 102 Y C 1.660 177.592 175.900 0.053 0.000 1.167 102 Y CA -0.806 57.354 58.100 0.101 0.000 1.230 102 Y CB 0.373 38.890 38.460 0.095 0.000 1.144 102 Y HN 0.225 nan 8.280 nan 0.000 0.529 103 G N 0.217 109.075 108.800 0.096 0.000 2.168 103 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 103 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 103 G C -0.014 174.915 174.900 0.047 0.000 0.977 103 G CA -0.007 45.133 45.100 0.066 0.000 0.659 103 G HN 0.448 nan 8.290 nan 0.000 0.533 104 E N 1.740 121.969 120.200 0.048 0.000 2.217 104 E HA 0.405 4.755 4.350 0.000 0.000 0.279 104 E C 0.980 177.579 176.600 -0.002 0.000 1.068 104 E CA 0.357 56.772 56.400 0.024 0.000 0.882 104 E CB 0.693 30.411 29.700 0.030 0.000 1.039 104 E HN 0.477 nan 8.360 nan 0.000 0.418 105 T N 0.463 115.014 114.554 -0.006 0.000 2.862 105 T HA 0.133 4.483 4.350 0.000 0.000 0.276 105 T C 1.001 175.688 174.700 -0.021 0.000 0.974 105 T CA -0.811 61.281 62.100 -0.014 0.000 0.966 105 T CB 0.839 69.703 68.868 -0.008 0.000 1.072 105 T HN 0.178 nan 8.240 nan 0.000 0.538 106 N N 0.832 119.518 118.700 -0.023 0.000 2.364 106 N HA -0.084 4.656 4.740 0.000 0.000 0.183 106 N C 1.636 177.130 175.510 -0.026 0.000 1.022 106 N CA 0.977 54.010 53.050 -0.029 0.000 0.883 106 N CB -0.165 38.304 38.487 -0.028 0.000 0.965 106 N HN 0.699 nan 8.380 nan 0.000 0.438 107 E N 0.035 120.223 120.200 -0.020 0.000 2.216 107 E HA 0.081 4.431 4.350 0.000 0.000 0.192 107 E C 1.988 178.573 176.600 -0.024 0.000 0.973 107 E CA 0.135 56.525 56.400 -0.018 0.000 0.851 107 E CB 0.009 29.703 29.700 -0.010 0.000 0.804 107 E HN 0.376 nan 8.360 nan 0.000 0.477 108 I N 1.339 121.895 120.570 -0.023 0.000 2.252 108 I HA -0.205 3.965 4.170 0.000 0.000 0.245 108 I C 2.407 178.500 176.117 -0.040 0.000 1.102 108 I CA 0.722 62.005 61.300 -0.030 0.000 1.385 108 I CB -0.131 37.857 38.000 -0.021 0.000 1.064 108 I HN -0.104 nan 8.210 nan 0.000 0.414 109 V N 0.993 120.885 119.914 -0.037 0.000 2.490 109 V HA -0.278 3.843 4.120 0.000 0.000 0.250 109 V C 2.611 178.669 176.094 -0.059 0.000 1.061 109 V CA 1.936 64.208 62.300 -0.046 0.000 1.064 109 V CB -0.955 30.843 31.823 -0.042 0.000 0.670 109 V HN 0.494 nan 8.190 nan 0.000 0.461 110 A N -0.452 122.336 122.820 -0.053 0.000 1.968 110 A HA -0.173 4.147 4.320 0.000 0.000 0.217 110 A C 1.967 179.513 177.584 -0.063 0.000 1.169 110 A CA 1.642 53.644 52.037 -0.059 0.000 0.638 110 A CB -0.441 18.535 19.000 -0.040 0.000 0.812 110 A HN 0.506 nan 8.150 nan 0.000 0.446 111 D N 0.076 120.444 120.400 -0.055 0.000 2.097 111 D HA -0.090 4.550 4.640 0.000 0.000 0.197 111 D C 1.955 178.209 176.300 -0.077 0.000 0.984 111 D CA 1.288 55.254 54.000 -0.057 0.000 0.826 111 D CB -0.217 40.553 40.800 -0.049 0.000 0.973 111 D HN 0.464 nan 8.370 nan 0.000 0.460 112 K N 0.369 120.718 120.400 -0.086 0.000 2.032 112 K HA -0.096 4.224 4.320 0.000 0.000 0.209 112 K C 2.182 178.707 176.600 -0.125 0.000 1.048 112 K CA 0.866 57.087 56.287 -0.111 0.000 0.927 112 K CB -0.332 32.102 32.500 -0.110 0.000 0.712 112 K HN -0.007 nan 8.250 nan 0.000 0.441 113 V N 1.575 121.420 119.914 -0.115 0.000 2.380 113 V HA -0.306 3.814 4.120 0.000 0.000 0.251 113 V C 2.396 178.414 176.094 -0.128 0.000 1.063 113 V CA 2.114 64.335 62.300 -0.131 0.000 1.055 113 V CB -0.830 30.910 31.823 -0.139 0.000 0.657 113 V HN 0.407 nan 8.190 nan 0.000 0.455 114 A N -0.113 122.644 122.820 -0.105 0.000 1.898 114 A HA -0.053 4.268 4.320 0.000 0.000 0.216 114 A C 2.450 179.992 177.584 -0.069 0.000 1.181 114 A CA 1.953 53.938 52.037 -0.087 0.000 0.620 114 A CB -0.790 18.171 19.000 -0.066 0.000 0.819 114 A HN 0.565 nan 8.150 nan 0.000 0.442 115 A N -0.025 122.752 122.820 -0.073 0.000 1.877 115 A HA 0.125 4.445 4.320 0.000 0.000 0.216 115 A C 2.527 180.079 177.584 -0.054 0.000 1.186 115 A CA 2.289 54.289 52.037 -0.061 0.000 0.620 115 A CB -1.092 17.857 19.000 -0.084 0.000 0.822 115 A HN 1.047 nan 8.150 nan 0.000 0.443 116 A N -0.666 122.083 122.820 -0.118 0.000 1.858 116 A HA -0.013 4.307 4.320 0.000 0.000 0.216 116 A C 2.246 179.885 177.584 0.092 0.000 1.190 116 A CA 1.793 53.748 52.037 -0.136 0.000 0.617 116 A CB -1.108 17.687 19.000 -0.341 0.000 0.827 116 A HN 0.412 nan 8.150 nan 0.000 0.443 117 V N -0.003 119.905 119.914 -0.009 0.000 2.282 117 V HA -0.321 3.799 4.120 0.000 0.000 0.249 117 V C 3.075 179.178 176.094 0.015 0.000 1.057 117 V CA 2.158 64.450 62.300 -0.014 0.000 1.032 117 V CB -1.220 30.548 31.823 -0.091 0.000 0.645 117 V HN 0.641 nan 8.190 nan 0.000 0.447 118 A N -0.424 122.403 122.820 0.012 0.000 1.940 118 A HA -0.197 4.123 4.320 0.000 0.000 0.219 118 A C 2.252 179.865 177.584 0.049 0.000 1.176 118 A CA 2.233 54.282 52.037 0.019 0.000 0.631 118 A CB -0.530 18.475 19.000 0.009 0.000 0.814 118 A HN 0.569 nan 8.150 nan 0.000 0.446 119 S N -1.382 114.388 115.700 0.117 0.000 2.631 119 S HA 0.381 4.852 4.470 0.000 0.000 0.217 119 S C 1.225 175.872 174.600 0.077 0.000 0.958 119 S CA 0.660 58.947 58.200 0.146 0.000 0.920 119 S CB 0.016 63.413 63.200 0.328 0.000 0.776 119 S HN 1.697 nan 8.310 nan 0.000 0.517 120 G N 1.182 110.018 108.800 0.060 0.000 2.149 120 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 120 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 120 G C -0.126 174.708 174.900 -0.111 0.000 1.018 120 G CA -0.529 44.542 45.100 -0.047 0.000 0.728 120 G HN 0.395 nan 8.290 nan 0.000 0.508 121 F N 0.218 120.096 119.950 -0.121 0.000 2.382 121 F HA 0.678 5.205 4.527 0.001 0.000 0.331 121 F C 1.208 176.826 175.800 -0.305 0.000 1.121 121 F CA -0.653 57.241 58.000 -0.177 0.000 1.183 121 F CB 0.684 39.615 39.000 -0.116 0.000 1.207 121 F HN -0.062 nan 8.300 nan 0.000 0.555 122 M N 2.662 122.036 119.600 -0.378 0.000 2.144 122 M HA 0.316 4.796 4.480 0.000 0.000 0.356 122 M C -0.843 175.177 176.300 -0.467 0.000 1.217 122 M CA -0.399 54.464 55.300 -0.728 0.000 1.087 122 M CB 1.052 32.495 32.600 -1.928 0.000 1.609 122 M HN 0.174 nan 8.290 nan 0.000 0.467 123 V N 5.483 125.234 119.914 -0.273 0.000 2.495 123 V HA 0.487 4.608 4.120 0.000 0.000 0.298 123 V C 0.023 176.098 176.094 -0.032 0.000 1.031 123 V CA -0.639 61.597 62.300 -0.106 0.000 0.871 123 V CB 2.188 33.945 31.823 -0.110 0.000 0.988 123 V HN 0.671 nan 8.190 nan 0.000 0.432 124 I N 4.603 125.212 120.570 0.065 0.000 2.306 124 I HA 0.575 4.746 4.170 0.000 0.000 0.288 124 I C 0.452 176.596 176.117 0.047 0.000 1.036 124 I CA -0.260 61.101 61.300 0.102 0.000 1.221 124 I CB 1.267 39.373 38.000 0.178 0.000 1.385 124 I HN 0.657 nan 8.210 nan 0.000 0.472 125 A N 6.320 129.151 122.820 0.018 0.000 2.260 125 A HA 0.586 4.906 4.320 0.000 0.000 0.314 125 A C -0.476 177.108 177.584 -0.001 0.000 1.257 125 A CA -0.361 51.669 52.037 -0.011 0.000 0.871 125 A CB 0.587 19.554 19.000 -0.055 0.000 1.166 125 A HN 0.777 nan 8.150 nan 0.000 0.522 126 C N 3.602 122.895 119.300 -0.011 0.000 2.319 126 C HA 0.757 5.218 4.460 0.000 0.000 0.335 126 C C 0.347 175.300 174.990 -0.061 0.000 1.274 126 C CA -0.483 58.513 59.018 -0.037 0.000 1.806 126 C CB -0.643 27.063 27.740 -0.056 0.000 2.329 126 C HN 0.760 nan 8.230 nan 0.000 0.524 127 I N 0.662 121.197 120.570 -0.059 0.000 3.074 127 I HA 1.033 5.203 4.170 0.000 0.000 0.310 127 I C -0.172 175.908 176.117 -0.061 0.000 1.153 127 I CA -0.507 60.770 61.300 -0.038 0.000 0.993 127 I CB 2.305 40.310 38.000 0.008 0.000 1.237 127 I HN 0.820 nan 8.210 nan 0.000 0.443 128 G N 2.323 111.112 108.800 -0.017 0.000 2.358 128 G HA2 0.308 4.268 3.960 0.000 0.000 0.303 128 G HA3 0.308 4.268 3.960 0.000 0.000 0.303 128 G C -1.966 172.969 174.900 0.058 0.000 1.537 128 G CA -0.652 44.447 45.100 -0.001 0.000 0.928 128 G HN 1.016 nan 8.290 nan 0.000 0.656 129 E N 0.107 120.422 120.200 0.193 0.000 2.214 129 E HA 0.675 5.025 4.350 0.000 0.000 0.274 129 E C 0.489 177.225 176.600 0.226 0.000 0.977 129 E CA -0.118 56.385 56.400 0.173 0.000 0.827 129 E CB 1.452 31.248 29.700 0.161 0.000 1.130 129 E HN 0.818 nan 8.360 nan 0.000 0.394 130 T N 0.022 114.654 114.554 0.130 0.000 2.788 130 T HA 0.129 4.480 4.350 0.000 0.000 0.280 130 T C 1.322 176.130 174.700 0.181 0.000 0.984 130 T CA -0.604 61.576 62.100 0.132 0.000 0.972 130 T CB 0.606 69.505 68.868 0.053 0.000 1.039 130 T HN 0.410 nan 8.240 nan 0.000 0.530 131 L N 0.481 121.815 121.223 0.184 0.000 2.012 131 L HA -0.074 4.267 4.340 0.000 0.000 0.210 131 L C 2.884 179.782 176.870 0.045 0.000 1.073 131 L CA 1.958 56.892 54.840 0.157 0.000 0.748 131 L CB -1.346 40.793 42.059 0.133 0.000 0.891 131 L HN 0.920 nan 8.230 nan 0.000 0.431 132 Q N -0.737 119.084 119.800 0.035 0.000 2.152 132 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 132 Q C 2.102 178.096 176.000 -0.010 0.000 0.985 132 Q CA 2.300 58.108 55.803 0.008 0.000 0.863 132 Q CB -0.015 28.729 28.738 0.011 0.000 0.904 132 Q HN 0.649 nan 8.270 nan 0.000 0.422 133 E N -0.780 119.418 120.200 -0.003 0.000 2.107 133 E HA -0.185 4.165 4.350 0.000 0.000 0.191 133 E C 1.906 178.468 176.600 -0.064 0.000 0.982 133 E CA 0.869 57.257 56.400 -0.019 0.000 0.809 133 E CB 0.030 29.734 29.700 0.007 0.000 0.756 133 E HN 0.088 nan 8.360 nan 0.000 0.459 134 R N 1.644 122.077 120.500 -0.112 0.000 2.061 134 R HA -0.116 4.224 4.340 0.000 0.000 0.230 134 R C 1.742 177.919 176.300 -0.205 0.000 1.140 134 R CA 1.891 57.829 56.100 -0.269 0.000 0.940 134 R CB -0.469 29.495 30.300 -0.560 0.000 0.839 134 R HN 0.073 nan 8.270 nan 0.000 0.429 135 E N 0.067 120.181 120.200 -0.143 0.000 2.136 135 E HA -0.189 4.161 4.350 0.000 0.000 0.202 135 E C 1.298 177.855 176.600 -0.072 0.000 1.019 135 E CA 2.018 58.361 56.400 -0.094 0.000 0.819 135 E CB -0.127 29.542 29.700 -0.051 0.000 0.739 135 E HN 0.550 nan 8.360 nan 0.000 0.458 136 S N -0.761 114.903 115.700 -0.059 0.000 2.671 136 S HA 0.234 4.704 4.470 0.000 0.000 0.220 136 S C 1.222 175.793 174.600 -0.048 0.000 0.951 136 S CA 0.167 58.341 58.200 -0.043 0.000 0.932 136 S CB 0.577 63.760 63.200 -0.030 0.000 0.777 136 S HN 0.409 nan 8.310 nan 0.000 0.508 137 G N 2.259 111.018 108.800 -0.069 0.000 2.273 137 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 137 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 137 G C 0.374 175.243 174.900 -0.052 0.000 1.047 137 G CA 0.106 45.166 45.100 -0.067 0.000 0.869 137 G HN 0.596 nan 8.290 nan 0.000 0.502 138 R N -0.571 119.898 120.500 -0.051 0.000 2.552 138 R HA 0.234 4.574 4.340 0.000 0.000 0.314 138 R C 2.075 178.359 176.300 -0.026 0.000 1.041 138 R CA 0.387 56.468 56.100 -0.032 0.000 1.076 138 R CB 0.073 30.360 30.300 -0.022 0.000 1.290 138 R HN 0.291 nan 8.270 nan 0.000 0.563 139 T N 1.442 115.973 114.554 -0.039 0.000 2.607 139 T HA -0.273 4.077 4.350 0.000 0.000 0.267 139 T C 2.103 176.800 174.700 -0.004 0.000 1.049 139 T CA 2.052 64.145 62.100 -0.012 0.000 1.162 139 T CB -0.142 68.707 68.868 -0.031 0.000 0.863 139 T HN 0.448 nan 8.240 nan 0.000 0.424 140 A N 1.207 124.015 122.820 -0.019 0.000 1.865 140 A HA -0.111 4.209 4.320 0.000 0.000 0.217 140 A C 2.627 180.194 177.584 -0.028 0.000 1.191 140 A CA 2.137 54.162 52.037 -0.020 0.000 0.623 140 A CB -1.224 17.771 19.000 -0.008 0.000 0.826 140 A HN 0.386 nan 8.150 nan 0.000 0.444 141 V N -0.521 119.381 119.914 -0.019 0.000 2.231 141 V HA -0.284 3.837 4.120 0.000 0.000 0.248 141 V C 2.434 178.507 176.094 -0.035 0.000 1.054 141 V CA 2.175 64.463 62.300 -0.020 0.000 1.015 141 V CB -1.537 30.279 31.823 -0.012 0.000 0.638 141 V HN 0.313 nan 8.190 nan 0.000 0.444 142 V N 0.979 120.880 119.914 -0.022 0.000 2.255 142 V HA -0.247 3.873 4.120 0.000 0.000 0.247 142 V C 2.688 178.763 176.094 -0.032 0.000 1.051 142 V CA 2.418 64.708 62.300 -0.017 0.000 1.018 142 V CB -0.690 31.136 31.823 0.006 0.000 0.641 142 V HN 0.582 nan 8.190 nan 0.000 0.445 143 V N -1.216 118.687 119.914 -0.019 0.000 2.295 143 V HA -0.239 3.881 4.120 0.000 0.000 0.246 143 V C 2.225 178.225 176.094 -0.157 0.000 1.049 143 V CA 2.064 64.344 62.300 -0.034 0.000 1.024 143 V CB -0.995 30.847 31.823 0.031 0.000 0.648 143 V HN 0.458 nan 8.190 nan 0.000 0.447 144 L N 0.263 121.360 121.223 -0.209 0.000 2.131 144 L HA -0.135 4.205 4.340 0.000 0.000 0.210 144 L C 2.795 179.442 176.870 -0.371 0.000 1.092 144 L CA 2.164 56.759 54.840 -0.407 0.000 0.759 144 L CB -1.358 40.498 42.059 -0.338 0.000 0.903 144 L HN 0.405 nan 8.230 nan 0.000 0.435 145 T N -0.589 113.854 114.554 -0.184 0.000 2.821 145 T HA -0.162 4.188 4.350 0.000 0.000 0.267 145 T C 1.940 176.568 174.700 -0.120 0.000 1.046 145 T CA 1.207 63.238 62.100 -0.115 0.000 1.139 145 T CB -0.034 68.799 68.868 -0.059 0.000 0.871 145 T HN 0.455 nan 8.240 nan 0.000 0.454 146 Q N 0.138 119.861 119.800 -0.129 0.000 2.049 146 Q HA 0.046 4.386 4.340 0.000 0.000 0.198 146 Q C 2.266 178.183 176.000 -0.138 0.000 0.971 146 Q CA 0.801 56.543 55.803 -0.103 0.000 0.833 146 Q CB -0.314 28.381 28.738 -0.072 0.000 0.896 146 Q HN 0.304 nan 8.270 nan 0.000 0.434 147 I N 1.630 122.061 120.570 -0.231 0.000 2.208 147 I HA -0.256 3.914 4.170 0.000 0.000 0.245 147 I C 2.144 178.081 176.117 -0.300 0.000 1.097 147 I CA 1.434 62.559 61.300 -0.292 0.000 1.363 147 I CB -0.808 36.896 38.000 -0.494 0.000 1.051 147 I HN 0.178 nan 8.210 nan 0.000 0.413 148 A N 0.216 122.798 122.820 -0.396 0.000 1.902 148 A HA -0.108 4.212 4.320 0.000 0.000 0.217 148 A C 2.525 180.153 177.584 0.074 0.000 1.181 148 A CA 1.866 53.885 52.037 -0.031 0.000 0.623 148 A CB -1.258 17.771 19.000 0.047 0.000 0.818 148 A HN 0.503 nan 8.150 nan 0.000 0.443 149 A N -0.133 122.686 122.820 -0.001 0.000 1.917 149 A HA -0.161 4.159 4.320 0.000 0.000 0.219 149 A C 2.139 179.732 177.584 0.015 0.000 1.182 149 A CA 1.750 53.793 52.037 0.010 0.000 0.633 149 A CB -0.575 18.416 19.000 -0.016 0.000 0.819 149 A HN 0.526 nan 8.150 nan 0.000 0.448 150 I N -0.780 119.789 120.570 -0.002 0.000 2.233 150 I HA -0.185 3.985 4.170 0.000 0.000 0.243 150 I C 2.920 179.047 176.117 0.017 0.000 1.093 150 I CA 0.904 62.184 61.300 -0.033 0.000 1.380 150 I CB -0.286 37.665 38.000 -0.082 0.000 1.067 150 I HN 0.342 nan 8.210 nan 0.000 0.413 151 A N 0.393 123.324 122.820 0.185 0.000 2.019 151 A HA -0.255 4.065 4.320 0.000 0.000 0.219 151 A C 2.253 179.999 177.584 0.271 0.000 1.164 151 A CA 1.595 53.872 52.037 0.399 0.000 0.644 151 A CB -0.510 19.026 19.000 0.893 0.000 0.805 151 A HN 0.304 nan 8.150 nan 0.000 0.449 152 K N -0.637 119.874 120.400 0.184 0.000 2.211 152 K HA -0.130 4.190 4.320 0.000 0.000 0.204 152 K C 1.373 178.021 176.600 0.081 0.000 1.047 152 K CA 1.583 57.946 56.287 0.126 0.000 0.935 152 K CB -0.044 32.511 32.500 0.093 0.000 0.728 152 K HN 0.341 nan 8.250 nan 0.000 0.452 153 K N -0.504 119.926 120.400 0.049 0.000 2.358 153 K HA 0.231 4.551 4.320 0.000 0.000 0.197 153 K C -0.377 176.219 176.600 -0.007 0.000 1.025 153 K CA -0.083 56.210 56.287 0.010 0.000 1.104 153 K CB 0.530 33.019 32.500 -0.018 0.000 0.855 153 K HN 0.008 nan 8.250 nan 0.000 0.531 154 L N -0.461 120.769 121.223 0.011 0.000 2.299 154 L HA 0.530 4.870 4.340 0.000 0.000 0.268 154 L C -0.394 176.534 176.870 0.095 0.000 1.012 154 L CA -1.285 53.548 54.840 -0.012 0.000 0.816 154 L CB 1.356 43.297 42.059 -0.198 0.000 1.355 154 L HN -0.267 nan 8.230 nan 0.000 0.457 155 K N -0.500 119.960 120.400 0.101 0.000 2.340 155 K HA 0.322 4.643 4.320 0.000 0.000 0.244 155 K C 0.233 176.983 176.600 0.250 0.000 0.973 155 K CA -0.831 55.542 56.287 0.142 0.000 0.828 155 K CB 2.270 34.816 32.500 0.077 0.000 1.226 155 K HN 0.328 nan 8.250 nan 0.000 0.437 156 K N 0.903 121.436 120.400 0.222 0.000 2.113 156 K HA -0.204 4.116 4.320 0.000 0.000 0.208 156 K C 1.551 178.293 176.600 0.237 0.000 1.047 156 K CA 1.943 58.377 56.287 0.244 0.000 0.928 156 K CB -0.118 32.435 32.500 0.089 0.000 0.716 156 K HN 0.695 nan 8.250 nan 0.000 0.446 157 A N 1.396 124.302 122.820 0.143 0.000 2.015 157 A HA -0.154 4.166 4.320 0.000 0.000 0.219 157 A C 1.429 179.075 177.584 0.103 0.000 1.163 157 A CA 1.723 53.823 52.037 0.106 0.000 0.646 157 A CB -0.294 18.741 19.000 0.060 0.000 0.806 157 A HN 0.354 nan 8.150 nan 0.000 0.448 158 D N -0.774 119.679 120.400 0.089 0.000 2.144 158 D HA -0.180 4.460 4.640 0.000 0.000 0.199 158 D C 1.414 177.708 176.300 -0.010 0.000 0.984 158 D CA 0.927 54.925 54.000 -0.004 0.000 0.834 158 D CB -0.511 40.234 40.800 -0.091 0.000 0.955 158 D HN 0.737 nan 8.370 nan 0.000 0.465 159 W N 1.877 123.181 121.300 0.007 0.000 2.359 159 W HA -0.070 4.590 4.660 0.001 0.000 0.275 159 W C 2.461 178.982 176.519 0.003 0.000 1.217 159 W CA 1.051 58.404 57.345 0.014 0.000 1.196 159 W CB -0.444 29.031 29.460 0.026 0.000 1.129 159 W HN -0.035 nan 8.180 nan 0.000 0.566 160 A N 0.972 123.906 122.820 0.189 0.000 2.076 160 A HA -0.200 4.121 4.320 0.000 0.000 0.220 160 A C 1.819 179.422 177.584 0.032 0.000 1.160 160 A CA 1.826 53.925 52.037 0.103 0.000 0.653 160 A CB -0.620 18.419 19.000 0.066 0.000 0.801 160 A HN 0.456 nan 8.150 nan 0.000 0.455 161 K N -0.956 119.430 120.400 -0.024 0.000 2.537 161 K HA 0.447 4.767 4.320 0.000 0.000 0.206 161 K C -0.769 175.744 176.600 -0.146 0.000 1.041 161 K CA -0.157 56.065 56.287 -0.109 0.000 1.090 161 K CB 0.343 32.759 32.500 -0.141 0.000 0.833 161 K HN 0.085 nan 8.250 nan 0.000 0.493 162 V N 1.765 121.633 119.914 -0.077 0.000 2.459 162 V HA 0.337 4.457 4.120 0.000 0.000 0.295 162 V C -0.500 175.614 176.094 0.034 0.000 1.029 162 V CA -0.828 61.422 62.300 -0.083 0.000 0.874 162 V CB 1.906 33.602 31.823 -0.211 0.000 0.985 162 V HN 0.051 nan 8.190 nan 0.000 0.438 163 V N 5.460 125.398 119.914 0.039 0.000 2.604 163 V HA 0.527 4.647 4.120 0.000 0.000 0.305 163 V C -0.426 175.723 176.094 0.093 0.000 1.043 163 V CA -0.670 61.696 62.300 0.110 0.000 0.888 163 V CB 2.137 34.060 31.823 0.166 0.000 0.995 163 V HN 0.573 nan 8.190 nan 0.000 0.429 164 I N 3.584 124.220 120.570 0.110 0.000 2.321 164 I HA 0.570 4.740 4.170 0.000 0.000 0.291 164 I C 0.493 176.649 176.117 0.066 0.000 0.998 164 I CA -0.212 61.138 61.300 0.083 0.000 1.227 164 I CB 1.416 39.474 38.000 0.098 0.000 1.368 164 I HN 0.735 nan 8.210 nan 0.000 0.466 165 A N 7.106 129.959 122.820 0.056 0.000 2.274 165 A HA 0.364 4.684 4.320 0.000 0.000 0.309 165 A C -0.939 176.665 177.584 0.032 0.000 1.226 165 A CA -0.437 51.632 52.037 0.053 0.000 0.853 165 A CB 0.331 19.362 19.000 0.052 0.000 1.146 165 A HN 0.576 nan 8.150 nan 0.000 0.518 166 Y N 2.275 122.524 120.300 -0.085 0.000 2.404 166 Y HA 0.347 4.898 4.550 0.000 0.000 0.344 166 Y C 0.015 175.872 175.900 -0.072 0.000 0.995 166 Y CA -0.207 57.854 58.100 -0.066 0.000 1.201 166 Y CB 0.561 38.983 38.460 -0.063 0.000 1.151 166 Y HN 0.687 nan 8.280 nan 0.000 0.517 167 E N 8.924 128.643 120.200 -0.801 0.000 2.092 167 E HA 0.227 4.577 4.350 0.000 0.000 0.271 167 E C -2.478 173.515 176.600 -1.011 0.000 0.919 167 E CA -2.275 53.653 56.400 -0.786 0.000 0.760 167 E CB 1.050 30.447 29.700 -0.506 0.000 1.106 167 E HN 0.458 nan 8.360 nan 0.000 0.408 168 P HA 0.018 nan 4.420 nan 0.000 0.237 168 P C 0.843 177.641 177.300 -0.838 0.000 1.788 168 P CA 0.017 62.598 63.100 -0.866 0.000 1.061 168 P CB 0.196 31.379 31.700 -0.861 0.000 1.967 169 V N 1.363 121.021 119.914 -0.426 0.000 2.469 169 V HA -0.185 3.935 4.120 0.000 0.000 0.251 169 V C 2.204 178.226 176.094 -0.121 0.000 1.064 169 V CA 1.673 63.823 62.300 -0.250 0.000 1.066 169 V CB -1.335 30.400 31.823 -0.147 0.000 0.667 169 V HN 0.546 nan 8.190 nan 0.000 0.461 170 W N 0.676 121.945 121.300 -0.051 0.000 2.538 170 W HA 0.119 4.780 4.660 0.001 0.000 0.254 170 W C 1.540 178.060 176.519 0.002 0.000 1.249 170 W CA 0.807 58.144 57.345 -0.013 0.000 1.253 170 W CB -0.635 28.835 29.460 0.017 0.000 1.130 170 W HN 0.336 nan 8.180 nan 0.000 0.618 171 A N 0.620 123.204 122.820 -0.392 0.000 2.470 171 A HA 0.371 4.691 4.320 0.000 0.000 0.251 171 A C 0.337 177.767 177.584 -0.256 0.000 1.245 171 A CA -0.305 51.483 52.037 -0.416 0.000 0.932 171 A CB -0.387 18.055 19.000 -0.929 0.000 1.037 171 A HN 0.190 nan 8.150 nan 0.000 0.522 172 I N 0.542 120.994 120.570 -0.197 0.000 2.388 172 I HA 0.424 4.594 4.170 0.000 0.000 0.281 172 I C 1.151 177.230 176.117 -0.064 0.000 1.046 172 I CA 0.055 61.270 61.300 -0.143 0.000 1.187 172 I CB 0.936 38.830 38.000 -0.177 0.000 1.351 172 I HN 0.342 nan 8.210 nan 0.000 0.472 173 G N 3.838 112.616 108.800 -0.036 0.000 2.176 173 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 173 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 173 G C 0.618 175.526 174.900 0.013 0.000 1.024 173 G CA 0.679 45.777 45.100 -0.004 0.000 0.755 173 G HN 0.673 nan 8.290 nan 0.000 0.507 174 T N -3.919 110.647 114.554 0.021 0.000 2.985 174 T HA 0.483 4.833 4.350 0.000 0.000 0.254 174 T C 2.190 176.922 174.700 0.053 0.000 1.021 174 T CA 1.489 63.617 62.100 0.047 0.000 0.957 174 T CB 0.801 69.718 68.868 0.082 0.000 1.047 174 T HN 2.087 nan 8.240 nan 0.000 0.511 175 G N 1.743 110.570 108.800 0.046 0.000 2.176 175 G HA2 -0.181 3.780 3.960 0.000 0.000 0.232 175 G HA3 -0.181 3.780 3.960 0.000 0.000 0.232 175 G C -0.039 174.905 174.900 0.074 0.000 0.986 175 G CA -0.176 44.954 45.100 0.051 0.000 0.643 175 G HN 0.589 nan 8.290 nan 0.000 0.522 176 K N 0.202 120.665 120.400 0.104 0.000 2.098 176 K HA 0.730 5.050 4.320 0.000 0.000 0.258 176 K C -0.283 176.389 176.600 0.120 0.000 0.973 176 K CA -0.663 55.727 56.287 0.170 0.000 0.898 176 K CB 2.635 35.336 32.500 0.334 0.000 1.057 176 K HN 0.122 nan 8.250 nan 0.000 0.447 177 V N 1.140 121.147 119.914 0.155 0.000 2.540 177 V HA 0.438 4.558 4.120 0.000 0.000 0.302 177 V C -0.434 175.753 176.094 0.155 0.000 1.035 177 V CA -0.974 61.384 62.300 0.096 0.000 0.873 177 V CB 1.750 33.622 31.823 0.082 0.000 0.992 177 V HN 0.910 nan 8.190 nan 0.000 0.428 178 A N 3.357 126.209 122.820 0.054 0.000 2.306 178 A HA 0.853 5.173 4.320 0.000 0.000 0.314 178 A C 0.262 177.933 177.584 0.144 0.000 1.164 178 A CA -0.200 51.918 52.037 0.135 0.000 0.822 178 A CB 1.003 19.989 19.000 -0.023 0.000 1.130 178 A HN 0.956 nan 8.150 nan 0.000 0.496 179 T N -0.677 113.980 114.554 0.171 0.000 2.950 179 T HA 0.611 4.961 4.350 0.000 0.000 0.288 179 T C -2.312 172.407 174.700 0.032 0.000 1.035 179 T CA -1.902 60.249 62.100 0.085 0.000 1.028 179 T CB 1.507 70.425 68.868 0.083 0.000 1.109 179 T HN 0.225 nan 8.240 nan 0.000 0.514 180 P HA -0.049 nan 4.420 nan 0.000 0.221 180 P C 1.213 178.470 177.300 -0.072 0.000 1.145 180 P CA 0.960 64.002 63.100 -0.097 0.000 0.795 180 P CB 0.088 31.740 31.700 -0.080 0.000 0.775 181 Q N -0.809 118.981 119.800 -0.017 0.000 2.137 181 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 181 Q C 2.297 178.309 176.000 0.020 0.000 0.960 181 Q CA 1.292 57.090 55.803 -0.008 0.000 0.847 181 Q CB -0.652 28.090 28.738 0.006 0.000 0.915 181 Q HN 0.351 nan 8.270 nan 0.000 0.448 182 Q N -0.179 119.667 119.800 0.078 0.000 2.084 182 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 182 Q C 2.064 178.168 176.000 0.174 0.000 0.978 182 Q CA 1.375 57.274 55.803 0.160 0.000 0.844 182 Q CB -0.265 28.663 28.738 0.316 0.000 0.898 182 Q HN 0.425 nan 8.270 nan 0.000 0.426 183 A N 0.906 123.797 122.820 0.117 0.000 1.883 183 A HA -0.299 4.021 4.320 0.000 0.000 0.217 183 A C 2.058 179.595 177.584 -0.079 0.000 1.186 183 A CA 1.873 53.947 52.037 0.062 0.000 0.624 183 A CB -0.635 18.147 19.000 -0.363 0.000 0.822 183 A HN 0.326 nan 8.150 nan 0.000 0.444 184 Q N -0.113 119.609 119.800 -0.129 0.000 2.224 184 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 184 Q C 1.797 177.779 176.000 -0.030 0.000 0.970 184 Q CA 2.110 57.840 55.803 -0.121 0.000 0.865 184 Q CB -0.308 28.360 28.738 -0.118 0.000 0.922 184 Q HN 0.752 nan 8.270 nan 0.000 0.445 185 E N -0.788 119.407 120.200 -0.009 0.000 2.046 185 E HA -0.117 4.233 4.350 0.000 0.000 0.190 185 E C 1.837 178.420 176.600 -0.028 0.000 0.982 185 E CA 0.831 57.227 56.400 -0.008 0.000 0.800 185 E CB -0.200 29.503 29.700 0.004 0.000 0.756 185 E HN 0.494 nan 8.360 nan 0.000 0.449 186 A N 0.937 123.716 122.820 -0.068 0.000 1.883 186 A HA -0.244 4.077 4.320 0.000 0.000 0.217 186 A C 1.869 179.356 177.584 -0.160 0.000 1.186 186 A CA 1.696 53.580 52.037 -0.255 0.000 0.624 186 A CB -1.013 17.549 19.000 -0.729 0.000 0.822 186 A HN 0.387 nan 8.150 nan 0.000 0.444 187 H N -1.004 117.948 119.070 -0.197 0.000 2.387 187 H HA -0.064 4.492 4.556 0.000 0.000 0.299 187 H C 2.477 177.777 175.328 -0.046 0.000 1.090 187 H CA 0.979 56.979 56.048 -0.081 0.000 1.332 187 H CB -0.012 29.741 29.762 -0.014 0.000 1.386 187 H HN 0.576 nan 8.280 nan 0.000 0.516 188 A N 1.074 123.942 122.820 0.081 0.000 2.015 188 A HA -0.104 4.216 4.320 0.000 0.000 0.219 188 A C 2.316 179.918 177.584 0.030 0.000 1.163 188 A CA 0.785 52.847 52.037 0.041 0.000 0.646 188 A CB -0.360 18.649 19.000 0.016 0.000 0.806 188 A HN 0.275 nan 8.150 nan 0.000 0.448 189 L N -0.137 121.093 121.223 0.011 0.000 2.095 189 L HA 0.024 4.365 4.340 0.000 0.000 0.204 189 L C 2.088 178.988 176.870 0.049 0.000 1.080 189 L CA 1.491 56.341 54.840 0.017 0.000 0.759 189 L CB -0.572 41.473 42.059 -0.024 0.000 0.914 189 L HN 0.396 nan 8.230 nan 0.000 0.439 190 I N -0.314 120.265 120.570 0.015 0.000 2.127 190 I HA -0.326 3.844 4.170 0.000 0.000 0.241 190 I C 2.739 178.930 176.117 0.124 0.000 1.075 190 I CA 1.695 63.023 61.300 0.046 0.000 1.334 190 I CB -0.414 37.576 38.000 -0.017 0.000 1.040 190 I HN 0.282 nan 8.210 nan 0.000 0.405 191 R N 0.549 121.095 120.500 0.078 0.000 2.103 191 R HA -0.196 4.144 4.340 0.000 0.000 0.242 191 R C 2.450 178.785 176.300 0.057 0.000 1.142 191 R CA 2.011 58.151 56.100 0.065 0.000 0.960 191 R CB -0.192 30.134 30.300 0.045 0.000 0.858 191 R HN 0.195 nan 8.270 nan 0.000 0.439 192 S N -0.518 115.223 115.700 0.068 0.000 2.355 192 S HA -0.163 4.307 4.470 0.000 0.000 0.222 192 S C 1.226 175.860 174.600 0.056 0.000 1.031 192 S CA 1.189 59.415 58.200 0.044 0.000 0.993 192 S CB -0.391 62.840 63.200 0.053 0.000 0.859 192 S HN 0.577 nan 8.310 nan 0.000 0.453 193 W N 2.178 123.448 121.300 -0.050 0.000 2.317 193 W HA -0.238 4.422 4.660 0.000 0.000 0.318 193 W C 1.915 178.379 176.519 -0.093 0.000 1.227 193 W CA 1.765 59.079 57.345 -0.052 0.000 1.269 193 W CB -0.692 28.752 29.460 -0.026 0.000 1.155 193 W HN 0.027 nan 8.180 nan 0.000 0.484 194 V N 0.045 120.075 119.914 0.194 0.000 2.252 194 V HA -0.387 3.733 4.120 0.000 0.000 0.249 194 V C 2.419 178.316 176.094 -0.328 0.000 1.056 194 V CA 2.288 64.494 62.300 -0.157 0.000 1.022 194 V CB -1.686 30.069 31.823 -0.112 0.000 0.641 194 V HN 0.323 nan 8.190 nan 0.000 0.445 195 S N -0.929 114.651 115.700 -0.199 0.000 2.402 195 S HA -0.218 4.252 4.470 0.000 0.000 0.233 195 S C 2.231 176.692 174.600 -0.231 0.000 1.030 195 S CA 2.003 60.094 58.200 -0.183 0.000 1.003 195 S CB -0.226 62.909 63.200 -0.108 0.000 0.813 195 S HN 0.631 nan 8.310 nan 0.000 0.477 196 S N 0.284 115.813 115.700 -0.286 0.000 2.341 196 S HA 0.125 4.595 4.470 0.000 0.000 0.216 196 S C 1.936 176.296 174.600 -0.400 0.000 1.034 196 S CA 0.489 58.507 58.200 -0.304 0.000 0.964 196 S CB -0.112 62.930 63.200 -0.262 0.000 0.882 196 S HN 0.421 nan 8.310 nan 0.000 0.469 197 K N 0.642 120.641 120.400 -0.669 0.000 2.057 197 K HA 0.025 4.345 4.320 0.000 0.000 0.206 197 K C 1.742 178.047 176.600 -0.492 0.000 1.050 197 K CA 1.018 56.893 56.287 -0.688 0.000 0.935 197 K CB -0.108 31.676 32.500 -1.192 0.000 0.715 197 K HN 0.340 nan 8.250 nan 0.000 0.439 198 I N -1.185 119.071 120.570 -0.523 0.000 2.899 198 I HA 0.161 4.331 4.170 0.000 0.000 0.257 198 I C 1.040 176.967 176.117 -0.316 0.000 1.115 198 I CA 0.566 61.602 61.300 -0.439 0.000 1.451 198 I CB -0.455 37.120 38.000 -0.708 0.000 1.251 198 I HN 0.101 nan 8.210 nan 0.000 0.456 199 G N 0.147 108.768 108.800 -0.298 0.000 2.322 199 G HA2 0.325 4.285 3.960 0.000 0.000 0.289 199 G HA3 0.325 4.285 3.960 0.000 0.000 0.289 199 G C 0.240 175.037 174.900 -0.172 0.000 1.687 199 G CA -0.174 44.805 45.100 -0.201 0.000 0.944 199 G HN 0.220 nan 8.290 nan 0.000 0.718 200 A N 0.852 123.597 122.820 -0.125 0.000 2.070 200 A HA 0.079 4.400 4.320 0.000 0.000 0.220 200 A C 2.077 179.614 177.584 -0.078 0.000 1.159 200 A CA 2.478 54.457 52.037 -0.096 0.000 0.656 200 A CB -0.426 18.530 19.000 -0.073 0.000 0.800 200 A HN 0.929 nan 8.150 nan 0.000 0.453 201 D N 0.393 120.747 120.400 -0.077 0.000 2.078 201 D HA -0.138 4.502 4.640 0.000 0.000 0.193 201 D C 1.763 178.032 176.300 -0.053 0.000 0.990 201 D CA 1.620 55.588 54.000 -0.053 0.000 0.827 201 D CB -1.264 39.510 40.800 -0.044 0.000 0.975 201 D HN 0.202 nan 8.370 nan 0.000 0.451 202 V N 0.850 120.712 119.914 -0.088 0.000 2.287 202 V HA -0.241 3.880 4.120 0.000 0.000 0.248 202 V C 2.784 178.827 176.094 -0.085 0.000 1.053 202 V CA 1.952 64.196 62.300 -0.093 0.000 1.027 202 V CB -0.743 30.947 31.823 -0.223 0.000 0.646 202 V HN 0.222 nan 8.190 nan 0.000 0.447 203 R N 0.686 121.110 120.500 -0.127 0.000 2.096 203 R HA -0.185 4.155 4.340 0.000 0.000 0.240 203 R C 2.261 178.544 176.300 -0.028 0.000 1.139 203 R CA 2.123 58.173 56.100 -0.084 0.000 0.952 203 R CB -0.921 29.318 30.300 -0.102 0.000 0.854 203 R HN 0.550 nan 8.270 nan 0.000 0.436 204 G N -0.272 108.512 108.800 -0.027 0.000 2.509 204 G HA2 -0.200 3.761 3.960 0.000 0.000 0.218 204 G HA3 -0.200 3.761 3.960 0.000 0.000 0.218 204 G C 1.080 175.988 174.900 0.014 0.000 1.124 204 G CA 0.332 45.428 45.100 -0.006 0.000 0.776 204 G HN 0.430 nan 8.290 nan 0.000 0.547 205 E N -1.066 119.147 120.200 0.021 0.000 2.498 205 E HA 0.248 4.598 4.350 0.000 0.000 0.203 205 E C 0.200 176.843 176.600 0.072 0.000 1.013 205 E CA -0.577 55.850 56.400 0.044 0.000 0.927 205 E CB 0.250 29.976 29.700 0.044 0.000 1.012 205 E HN 0.287 nan 8.360 nan 0.000 0.482 206 L N 1.315 122.583 121.223 0.075 0.000 2.349 206 L HA 0.338 4.678 4.340 0.000 0.000 0.275 206 L C -0.615 176.321 176.870 0.110 0.000 1.115 206 L CA -0.211 54.699 54.840 0.117 0.000 0.820 206 L CB 0.710 42.845 42.059 0.126 0.000 1.135 206 L HN -0.219 nan 8.230 nan 0.000 0.445 207 R N 5.266 125.843 120.500 0.129 0.000 2.265 207 R HA 0.605 4.946 4.340 0.000 0.000 0.319 207 R C -1.046 175.326 176.300 0.121 0.000 1.006 207 R CA -0.048 56.125 56.100 0.123 0.000 0.880 207 R CB 0.834 31.215 30.300 0.134 0.000 1.077 207 R HN 0.645 nan 8.270 nan 0.000 0.454 208 I N 4.880 125.517 120.570 0.113 0.000 2.411 208 I HA 0.301 4.471 4.170 0.000 0.000 0.284 208 I C -0.489 175.729 176.117 0.168 0.000 1.012 208 I CA -0.497 60.846 61.300 0.072 0.000 1.119 208 I CB 1.092 39.060 38.000 -0.054 0.000 1.261 208 I HN 0.271 nan 8.210 nan 0.000 0.448 209 L N 5.390 126.709 121.223 0.160 0.000 2.357 209 L HA 0.378 4.718 4.340 0.000 0.000 0.273 209 L C -0.681 176.426 176.870 0.395 0.000 1.080 209 L CA -0.874 54.103 54.840 0.227 0.000 0.803 209 L CB 0.894 43.051 42.059 0.163 0.000 1.174 209 L HN 0.465 nan 8.230 nan 0.000 0.443 210 Y N 0.843 121.350 120.300 0.344 0.000 2.383 210 Y HA 0.412 4.962 4.550 0.000 0.000 0.344 210 Y C 0.776 176.886 175.900 0.350 0.000 0.986 210 Y CA -0.903 57.469 58.100 0.454 0.000 1.175 210 Y CB 1.434 40.148 38.460 0.422 0.000 1.152 210 Y HN 0.588 nan 8.280 nan 0.000 0.511 211 G N 4.048 112.624 108.800 -0.373 0.000 3.707 211 G HA2 0.332 4.292 3.960 0.000 0.000 0.286 211 G HA3 0.332 4.292 3.960 0.000 0.000 0.286 211 G C 0.534 175.112 174.900 -0.537 0.000 1.112 211 G CA 0.161 45.068 45.100 -0.322 0.000 0.861 211 G HN 0.963 nan 8.290 nan 0.000 0.534 212 G N 0.042 108.220 108.800 -1.037 0.000 2.582 212 G HA2 0.367 4.327 3.960 0.000 0.000 0.232 212 G HA3 0.367 4.327 3.960 0.000 0.000 0.232 212 G C 0.077 174.841 174.900 -0.227 0.000 1.458 212 G CA -0.257 44.465 45.100 -0.631 0.000 1.062 212 G HN 0.182 nan 8.290 nan 0.000 0.566 213 S N -0.621 115.049 115.700 -0.049 0.000 2.430 213 S HA 0.370 4.840 4.470 0.000 0.000 0.282 213 S C -0.369 174.285 174.600 0.090 0.000 1.186 213 S CA -0.389 57.822 58.200 0.019 0.000 1.060 213 S CB 0.005 63.210 63.200 0.007 0.000 0.966 213 S HN 0.821 nan 8.310 nan 0.000 0.501 214 V N 6.117 126.050 119.914 0.030 0.000 2.656 214 V HA 0.850 4.970 4.120 0.000 0.000 0.307 214 V C -0.931 175.113 176.094 -0.083 0.000 1.051 214 V CA -0.679 61.582 62.300 -0.065 0.000 0.893 214 V CB 1.994 33.668 31.823 -0.248 0.000 0.999 214 V HN 1.021 nan 8.190 nan 0.000 0.426 215 N N 3.755 122.391 118.700 -0.107 0.000 3.204 215 N HA 0.571 5.311 4.740 0.000 0.000 0.285 215 N C 0.683 176.139 175.510 -0.089 0.000 1.536 215 N CA -0.155 52.858 53.050 -0.061 0.000 0.832 215 N CB 1.117 39.592 38.487 -0.019 0.000 1.645 215 N HN 0.592 nan 8.380 nan 0.000 0.586 216 G N -0.743 108.029 108.800 -0.046 0.000 2.471 216 G HA2 -0.163 3.798 3.960 0.000 0.000 0.219 216 G HA3 -0.163 3.798 3.960 0.000 0.000 0.219 216 G C 0.937 175.812 174.900 -0.041 0.000 1.125 216 G CA 0.740 45.811 45.100 -0.048 0.000 0.775 216 G HN 0.400 nan 8.290 nan 0.000 0.548 217 K N 1.540 121.921 120.400 -0.031 0.000 2.021 217 K HA -0.027 4.293 4.320 0.000 0.000 0.205 217 K C 2.196 178.782 176.600 -0.023 0.000 1.047 217 K CA 1.269 57.544 56.287 -0.020 0.000 0.943 217 K CB -0.569 31.925 32.500 -0.010 0.000 0.725 217 K HN 0.490 nan 8.250 nan 0.000 0.439 218 N N 0.662 119.342 118.700 -0.034 0.000 2.463 218 N HA 0.047 4.787 4.740 0.000 0.000 0.181 218 N C 1.427 176.910 175.510 -0.044 0.000 1.078 218 N CA 0.960 53.992 53.050 -0.030 0.000 0.902 218 N CB -0.253 38.222 38.487 -0.020 0.000 0.970 218 N HN 0.049 nan 8.380 nan 0.000 0.451 219 A N 1.369 124.127 122.820 -0.104 0.000 1.917 219 A HA -0.199 4.121 4.320 0.000 0.000 0.219 219 A C 2.359 180.011 177.584 0.113 0.000 1.182 219 A CA 1.899 53.837 52.037 -0.164 0.000 0.633 219 A CB -0.675 18.140 19.000 -0.308 0.000 0.819 219 A HN 0.342 nan 8.150 nan 0.000 0.448 220 R N -0.450 120.097 120.500 0.078 0.000 2.075 220 R HA -0.062 4.278 4.340 0.000 0.000 0.232 220 R C 2.138 178.522 176.300 0.140 0.000 1.126 220 R CA 2.384 58.562 56.100 0.130 0.000 0.963 220 R CB -1.274 29.060 30.300 0.056 0.000 0.858 220 R HN 0.471 nan 8.270 nan 0.000 0.435 221 T N 1.206 115.805 114.554 0.074 0.000 2.746 221 T HA -0.110 4.240 4.350 0.000 0.000 0.267 221 T C 1.771 176.489 174.700 0.030 0.000 1.039 221 T CA 1.554 63.676 62.100 0.038 0.000 1.142 221 T CB -0.241 68.634 68.868 0.011 0.000 0.866 221 T HN 0.132 nan 8.240 nan 0.000 0.444 222 L N -0.485 120.776 121.223 0.064 0.000 2.012 222 L HA -0.124 4.216 4.340 0.000 0.000 0.210 222 L C 2.402 179.310 176.870 0.062 0.000 1.073 222 L CA 1.623 56.486 54.840 0.038 0.000 0.748 222 L CB -0.549 41.591 42.059 0.135 0.000 0.891 222 L HN 0.253 nan 8.230 nan 0.000 0.431 223 Y N 0.715 121.103 120.300 0.146 0.000 2.274 223 Y HA -0.296 4.254 4.550 0.001 0.000 0.290 223 Y C 2.619 178.504 175.900 -0.025 0.000 1.145 223 Y CA 1.571 59.694 58.100 0.039 0.000 1.203 223 Y CB -0.159 38.366 38.460 0.109 0.000 0.984 223 Y HN 0.217 nan 8.280 nan 0.000 0.533 224 Q N -0.070 119.692 119.800 -0.062 0.000 2.364 224 Q HA -0.144 4.196 4.340 0.000 0.000 0.207 224 Q C 0.269 176.171 176.000 -0.164 0.000 0.970 224 Q CA 0.404 56.149 55.803 -0.097 0.000 0.888 224 Q CB -0.003 28.726 28.738 -0.015 0.000 0.951 224 Q HN 0.402 nan 8.270 nan 0.000 0.469 225 Q N 0.343 120.027 119.800 -0.193 0.000 2.337 225 Q HA -0.059 4.281 4.340 0.000 0.000 0.270 225 Q C 0.733 176.597 176.000 -0.227 0.000 1.002 225 Q CA 0.391 56.077 55.803 -0.195 0.000 0.888 225 Q CB 0.534 29.142 28.738 -0.217 0.000 1.222 225 Q HN 0.304 nan 8.270 nan 0.000 0.400 226 R N 2.542 122.948 120.500 -0.157 0.000 2.117 226 R HA -0.172 4.168 4.340 0.000 0.000 0.243 226 R C -0.062 176.167 176.300 -0.118 0.000 1.143 226 R CA 1.769 57.793 56.100 -0.126 0.000 0.968 226 R CB 0.348 30.601 30.300 -0.079 0.000 0.863 226 R HN 0.552 nan 8.270 nan 0.000 0.444 227 D N 0.236 120.574 120.400 -0.103 0.000 2.431 227 D HA 0.101 4.742 4.640 0.000 0.000 0.213 227 D C -0.621 175.708 176.300 0.048 0.000 1.130 227 D CA 0.015 54.006 54.000 -0.015 0.000 0.834 227 D CB 1.094 41.926 40.800 0.054 0.000 0.985 227 D HN -0.005 nan 8.370 nan 0.000 0.504 228 V N 1.908 121.739 119.914 -0.139 0.000 2.385 228 V HA 0.129 4.249 4.120 0.000 0.000 0.269 228 V C 0.617 176.608 176.094 -0.172 0.000 1.043 228 V CA -0.225 61.980 62.300 -0.157 0.000 0.906 228 V CB 0.904 32.515 31.823 -0.353 0.000 0.995 228 V HN 0.030 nan 8.190 nan 0.000 0.467 229 N N 3.844 122.557 118.700 0.021 0.000 2.279 229 N HA 0.507 5.247 4.740 0.000 0.000 0.226 229 N C 0.524 176.096 175.510 0.102 0.000 1.126 229 N CA 0.315 53.407 53.050 0.070 0.000 0.846 229 N CB 0.857 39.401 38.487 0.096 0.000 1.050 229 N HN 0.913 nan 8.380 nan 0.000 0.502 230 G N 0.130 108.870 108.800 -0.100 0.000 2.315 230 G HA2 0.078 4.039 3.960 0.000 0.000 0.296 230 G HA3 0.078 4.039 3.960 0.000 0.000 0.296 230 G C -1.912 172.582 174.900 -0.676 0.000 1.289 230 G CA -1.059 43.800 45.100 -0.401 0.000 0.996 230 G HN 0.043 nan 8.290 nan 0.000 0.487 231 F N -0.934 119.144 119.950 0.213 0.000 2.588 231 F HA 0.722 5.249 4.527 -0.000 0.000 0.310 231 F C -0.155 175.738 175.800 0.155 0.000 1.082 231 F CA -0.853 57.276 58.000 0.215 0.000 0.929 231 F CB 2.248 41.372 39.000 0.206 0.000 1.254 231 F HN 0.481 nan 8.300 nan 0.000 0.455 232 L N 3.723 125.140 121.223 0.323 0.000 2.283 232 L HA 0.693 5.033 4.340 0.000 0.000 0.281 232 L C -1.198 175.781 176.870 0.181 0.000 1.033 232 L CA -0.382 54.576 54.840 0.196 0.000 0.848 232 L CB 0.642 42.777 42.059 0.127 0.000 1.226 232 L HN 0.399 nan 8.230 nan 0.000 0.429 233 V N 5.442 125.471 119.914 0.191 0.000 2.439 233 V HA 0.612 4.732 4.120 0.000 0.000 0.282 233 V C 0.953 177.101 176.094 0.090 0.000 1.039 233 V CA 0.157 62.555 62.300 0.164 0.000 0.913 233 V CB 0.734 32.726 31.823 0.281 0.000 0.983 233 V HN 0.840 nan 8.190 nan 0.000 0.460 234 G N 3.199 112.047 108.800 0.079 0.000 2.964 234 G HA2 0.278 4.239 3.960 0.000 0.000 0.191 234 G HA3 0.278 4.239 3.960 0.000 0.000 0.191 234 G C 1.348 176.297 174.900 0.082 0.000 1.978 234 G CA 0.530 45.669 45.100 0.066 0.000 0.861 234 G HN 0.882 nan 8.290 nan 0.000 0.584 235 G N 0.662 109.501 108.800 0.065 0.000 2.422 235 G HA2 0.102 4.062 3.960 0.000 0.000 0.218 235 G HA3 0.102 4.062 3.960 0.000 0.000 0.218 235 G C 1.947 176.894 174.900 0.078 0.000 1.146 235 G CA 1.618 46.754 45.100 0.060 0.000 0.769 235 G HN 0.791 nan 8.290 nan 0.000 0.547 236 A N 1.136 124.014 122.820 0.096 0.000 2.125 236 A HA 0.039 4.359 4.320 0.000 0.000 0.219 236 A C 2.580 180.293 177.584 0.214 0.000 1.156 236 A CA 2.135 54.252 52.037 0.133 0.000 0.671 236 A CB -0.485 18.593 19.000 0.130 0.000 0.794 236 A HN 0.720 nan 8.150 nan 0.000 0.459 237 S N -1.309 114.503 115.700 0.188 0.000 2.522 237 S HA 0.084 4.554 4.470 0.000 0.000 0.227 237 S C 1.101 175.875 174.600 0.290 0.000 0.986 237 S CA 0.500 58.771 58.200 0.118 0.000 0.929 237 S CB -0.129 63.013 63.200 -0.096 0.000 0.769 237 S HN 0.194 nan 8.310 nan 0.000 0.529 238 L N 0.940 122.253 121.223 0.150 0.000 2.653 238 L HA 0.528 4.868 4.340 0.000 0.000 0.231 238 L C 0.212 177.069 176.870 -0.023 0.000 1.153 238 L CA 0.563 55.363 54.840 -0.067 0.000 0.933 238 L CB -1.048 40.921 42.059 -0.150 0.000 1.175 238 L HN 0.288 nan 8.230 nan 0.000 0.473 239 K N -0.897 119.569 120.400 0.111 0.000 2.400 239 K HA 0.425 4.745 4.320 0.000 0.000 0.246 239 K C -1.725 174.989 176.600 0.191 0.000 0.995 239 K CA -1.625 54.721 56.287 0.098 0.000 0.840 239 K CB 1.523 34.075 32.500 0.088 0.000 1.293 239 K HN -0.395 nan 8.250 nan 0.000 0.445 240 P HA -0.194 nan 4.420 nan 0.000 0.225 240 P C 0.568 177.993 177.300 0.209 0.000 1.148 240 P CA 1.044 64.248 63.100 0.173 0.000 0.779 240 P CB 0.151 31.907 31.700 0.093 0.000 0.780 241 E N -1.030 119.273 120.200 0.171 0.000 2.409 241 E HA -0.196 4.154 4.350 0.000 0.000 0.198 241 E C 1.571 178.273 176.600 0.171 0.000 1.024 241 E CA 0.353 56.834 56.400 0.136 0.000 0.861 241 E CB -1.015 28.735 29.700 0.085 0.000 0.788 241 E HN 0.163 nan 8.360 nan 0.000 0.521 242 F N 1.507 121.539 119.950 0.137 0.000 2.269 242 F HA -0.153 4.374 4.527 -0.000 0.000 0.301 242 F C 1.861 177.703 175.800 0.070 0.000 1.082 242 F CA 1.005 59.076 58.000 0.118 0.000 1.360 242 F CB -0.026 39.108 39.000 0.222 0.000 1.041 242 F HN -0.104 nan 8.300 nan 0.000 0.512 243 V N 0.519 120.497 119.914 0.107 0.000 2.287 243 V HA -0.332 3.789 4.120 0.000 0.000 0.248 243 V C 2.161 178.181 176.094 -0.123 0.000 1.053 243 V CA 2.258 64.542 62.300 -0.026 0.000 1.027 243 V CB -0.708 31.184 31.823 0.115 0.000 0.646 243 V HN 0.288 nan 8.190 nan 0.000 0.447 244 D N 0.066 120.428 120.400 -0.063 0.000 2.133 244 D HA -0.180 4.460 4.640 0.000 0.000 0.195 244 D C 2.064 178.279 176.300 -0.142 0.000 0.997 244 D CA 1.616 55.571 54.000 -0.076 0.000 0.840 244 D CB -0.229 40.551 40.800 -0.034 0.000 0.947 244 D HN 0.428 nan 8.370 nan 0.000 0.452 245 I N 0.933 121.369 120.570 -0.223 0.000 2.163 245 I HA -0.261 3.909 4.170 0.000 0.000 0.243 245 I C 2.509 178.458 176.117 -0.281 0.000 1.085 245 I CA 0.749 61.882 61.300 -0.279 0.000 1.347 245 I CB -0.270 37.537 38.000 -0.322 0.000 1.044 245 I HN -0.049 nan 8.210 nan 0.000 0.408 246 I N 0.851 121.117 120.570 -0.506 0.000 2.087 246 I HA -0.372 3.798 4.170 0.000 0.000 0.240 246 I C 2.516 178.557 176.117 -0.126 0.000 1.054 246 I CA 1.498 62.576 61.300 -0.371 0.000 1.311 246 I CB -0.615 37.104 38.000 -0.468 0.000 1.024 246 I HN 0.217 nan 8.210 nan 0.000 0.402 247 K N 1.093 121.430 120.400 -0.105 0.000 2.160 247 K HA -0.134 4.186 4.320 0.000 0.000 0.206 247 K C 2.048 178.555 176.600 -0.155 0.000 1.047 247 K CA 1.588 57.831 56.287 -0.073 0.000 0.930 247 K CB -0.783 31.679 32.500 -0.063 0.000 0.720 247 K HN 0.427 nan 8.250 nan 0.000 0.450 248 A N 1.603 124.350 122.820 -0.123 0.000 2.172 248 A HA -0.086 4.234 4.320 0.000 0.000 0.216 248 A C 1.919 179.347 177.584 -0.259 0.000 1.154 248 A CA 1.684 53.666 52.037 -0.091 0.000 0.701 248 A CB -0.771 18.248 19.000 0.031 0.000 0.789 248 A HN 0.484 nan 8.150 nan 0.000 0.465 249 T N -1.413 112.882 114.554 -0.431 0.000 3.188 249 T HA 0.189 4.539 4.350 0.000 0.000 0.250 249 T C 0.703 174.959 174.700 -0.741 0.000 1.077 249 T CA -0.008 61.512 62.100 -0.967 0.000 0.967 249 T CB -0.442 68.063 68.868 -0.604 0.000 1.006 249 T HN 0.727 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.376 119.800 -0.706 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 250 Q CA 0.000 55.401 55.803 -0.670 0.000 1.022 250 Q CB 0.000 28.274 28.738 -0.774 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481