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 3mfi_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPHMSKFTWK ELIQLGSPSK AYESSLACIA HIDMNAFFAQ VEQMRCGLSK DATA SEQUENCE EDPVVCVQWN SIIAVSYAAR KYGISRMDTI QEALKKCSNL IPIHTAVFKK DATA SEQUENCE GEDFWQYHDG CGSWVQDPAK QISVEDHKVS LEPYRRESRK ALAIFKWACD DATA SEQUENCE LVERASIDEV FLDLGRICFN MLMFDNEYEL TGDLKLKDAL SNIREAFIGG DATA SEQUENCE NYDINSHLPL IPEKIKSLKF EGDVFNPEGR DLITDWDDVI LALGSQVCKG DATA SEQUENCE IRDSIKDILG YTTSCGLSST KNVCKLASNY KKPDAQTIVK NDCLLDFLDC DATA SEQUENCE GKFEITSFWT LGGVLGKELI DVLDLPHENS IKHIRETWPD NAGQLKEFLD DATA SEQUENCE AKVKQSDYDX XXSNIDPLKT ADLAEKLFKL SRGRYGLPLS SRPVVKSMMS DATA SEQUENCE NKNLRGKSCN SIVDCISWLE VFCAELTSRI QDLEQEYNKI VIPRTVSISL DATA SEQUENCE KTKSYEVYRK SGPVAYKGIN FQSHELLKVG IKFVTDLDIK GKNKSYYPLT DATA SEQUENCE KLSMTITNFD IIDL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.245 176.300 -0.091 0.000 2.045 -2 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 -2 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 -1 P HA 0.006 nan 4.420 nan 0.000 0.242 -1 P C 0.737 177.888 177.300 -0.247 0.000 1.197 -1 P CA 0.450 63.437 63.100 -0.190 0.000 0.765 -1 P CB 0.140 31.699 31.700 -0.235 0.000 0.936 0 H N -1.371 117.681 119.070 -0.030 0.000 2.547 0 H HA 0.230 4.783 4.556 -0.006 0.000 0.266 0 H C 0.905 176.237 175.328 0.007 0.000 0.988 0 H CA 0.580 56.622 56.048 -0.009 0.000 1.147 0 H CB 0.305 30.065 29.762 -0.003 0.000 1.365 0 H HN 0.175 nan 8.280 nan 0.000 0.589 1 M N -0.609 119.033 119.600 0.069 0.000 2.691 1 M HA 0.195 4.671 4.480 -0.006 0.000 0.293 1 M C 0.632 176.972 176.300 0.067 0.000 1.259 1 M CA -0.908 54.443 55.300 0.085 0.000 0.827 1 M CB 1.952 34.601 32.600 0.082 0.000 1.753 1 M HN -0.176 nan 8.290 nan 0.000 0.465 2 S N 0.282 116.076 115.700 0.157 0.000 2.569 2 S HA 0.071 4.537 4.470 -0.006 0.000 0.274 2 S C 1.005 175.679 174.600 0.123 0.000 1.353 2 S CA 0.276 58.588 58.200 0.188 0.000 1.023 2 S CB 0.497 63.939 63.200 0.404 0.000 0.876 2 S HN 0.608 nan 8.310 nan 0.000 0.540 3 K N 1.528 121.871 120.400 -0.096 0.000 2.362 3 K HA 0.024 4.340 4.320 -0.006 0.000 0.200 3 K C -0.308 176.043 176.600 -0.415 0.000 1.046 3 K CA 0.807 56.884 56.287 -0.349 0.000 0.952 3 K CB -0.079 31.971 32.500 -0.750 0.000 0.753 3 K HN 0.519 nan 8.250 nan 0.000 0.466 4 F N 0.197 120.245 119.950 0.163 0.000 2.523 4 F HA 0.191 4.715 4.527 -0.006 0.000 0.329 4 F C 0.910 176.587 175.800 -0.206 0.000 1.061 4 F CA -1.207 56.778 58.000 -0.026 0.000 0.967 4 F CB 1.349 40.340 39.000 -0.014 0.000 1.218 4 F HN -0.199 nan 8.300 nan 0.000 0.480 5 T N -3.339 111.149 114.554 -0.110 0.000 2.952 5 T HA 0.221 4.567 4.350 -0.006 0.000 0.286 5 T C 0.449 175.056 174.700 -0.155 0.000 1.024 5 T CA -0.698 61.275 62.100 -0.212 0.000 1.029 5 T CB 1.028 69.772 68.868 -0.207 0.000 1.094 5 T HN 0.645 nan 8.240 nan 0.000 0.515 6 W N 0.675 121.904 121.300 -0.119 0.000 2.321 6 W HA -0.021 4.635 4.660 -0.006 0.000 0.306 6 W C 2.745 179.207 176.519 -0.094 0.000 1.217 6 W CA 1.345 58.599 57.345 -0.153 0.000 1.257 6 W CB -0.100 29.284 29.460 -0.127 0.000 1.145 6 W HN 0.805 nan 8.180 nan 0.000 0.509 7 K N 0.851 121.354 120.400 0.172 0.000 2.044 7 K HA -0.266 4.051 4.320 -0.006 0.000 0.210 7 K C 1.701 178.309 176.600 0.013 0.000 1.049 7 K CA 2.148 58.489 56.287 0.090 0.000 0.927 7 K CB -0.300 32.232 32.500 0.054 0.000 0.713 7 K HN 0.165 nan 8.250 nan 0.000 0.443 8 E N 0.284 120.473 120.200 -0.018 0.000 2.110 8 E HA -0.206 4.140 4.350 -0.006 0.000 0.193 8 E C 1.982 178.523 176.600 -0.098 0.000 0.988 8 E CA 1.092 57.461 56.400 -0.051 0.000 0.804 8 E CB -0.071 29.628 29.700 -0.000 0.000 0.745 8 E HN 0.222 nan 8.360 nan 0.000 0.458 9 L N 0.872 122.022 121.223 -0.121 0.000 2.044 9 L HA -0.121 4.215 4.340 -0.006 0.000 0.205 9 L C 1.981 178.817 176.870 -0.058 0.000 1.075 9 L CA 1.366 56.125 54.840 -0.135 0.000 0.747 9 L CB -0.187 41.687 42.059 -0.308 0.000 0.903 9 L HN 0.087 nan 8.230 nan 0.000 0.435 10 I N -0.218 120.334 120.570 -0.031 0.000 2.361 10 I HA -0.284 3.882 4.170 -0.006 0.000 0.251 10 I C 2.483 178.443 176.117 -0.262 0.000 1.133 10 I CA 1.257 62.472 61.300 -0.142 0.000 1.413 10 I CB -1.297 36.748 38.000 0.075 0.000 1.073 10 I HN 0.569 nan 8.210 nan 0.000 0.424 11 Q N 0.910 120.620 119.800 -0.150 0.000 2.297 11 Q HA -0.172 4.164 4.340 -0.006 0.000 0.208 11 Q C 2.300 178.192 176.000 -0.179 0.000 0.981 11 Q CA 0.976 56.692 55.803 -0.145 0.000 0.876 11 Q CB 0.022 28.694 28.738 -0.111 0.000 0.921 11 Q HN 0.515 nan 8.270 nan 0.000 0.446 12 L N -0.664 120.437 121.223 -0.203 0.000 2.187 12 L HA -0.114 4.222 4.340 -0.006 0.000 0.213 12 L C 2.138 178.880 176.870 -0.214 0.000 1.100 12 L CA 0.950 55.694 54.840 -0.160 0.000 0.765 12 L CB -0.519 41.501 42.059 -0.066 0.000 0.904 12 L HN 0.327 nan 8.230 nan 0.000 0.437 13 G N -1.302 107.245 108.800 -0.421 0.000 2.920 13 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.208 13 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.208 13 G C 0.628 175.420 174.900 -0.180 0.000 1.159 13 G CA 0.147 45.028 45.100 -0.366 0.000 0.784 13 G HN 0.242 nan 8.290 nan 0.000 0.535 14 S N 0.437 116.053 115.700 -0.140 0.000 2.448 14 S HA 0.500 4.966 4.470 -0.006 0.000 0.320 14 S C -1.357 173.220 174.600 -0.038 0.000 1.071 14 S CA -1.478 56.677 58.200 -0.075 0.000 1.113 14 S CB 1.951 65.110 63.200 -0.069 0.000 0.972 14 S HN -0.090 nan 8.310 nan 0.000 0.465 15 P HA -0.112 nan 4.420 nan 0.000 0.218 15 P C 1.549 178.869 177.300 0.033 0.000 1.148 15 P CA 1.125 64.226 63.100 0.003 0.000 0.822 15 P CB -0.009 31.689 31.700 -0.002 0.000 0.784 16 S N -0.951 114.768 115.700 0.031 0.000 2.406 16 S HA -0.031 4.435 4.470 -0.006 0.000 0.228 16 S C 1.646 176.331 174.600 0.143 0.000 1.020 16 S CA 0.912 59.152 58.200 0.066 0.000 0.965 16 S CB -0.617 62.606 63.200 0.038 0.000 0.798 16 S HN 0.179 nan 8.310 nan 0.000 0.488 17 K N 0.292 120.726 120.400 0.057 0.000 2.412 17 K HA 0.457 4.773 4.320 -0.006 0.000 0.202 17 K C 2.072 178.587 176.600 -0.143 0.000 1.102 17 K CA 0.470 56.728 56.287 -0.048 0.000 1.027 17 K CB 0.178 32.630 32.500 -0.080 0.000 0.931 17 K HN 0.348 nan 8.250 nan 0.000 0.557 18 A N 1.441 124.237 122.820 -0.041 0.000 1.978 18 A HA -0.218 4.099 4.320 -0.006 0.000 0.220 18 A C 2.069 179.599 177.584 -0.090 0.000 1.170 18 A CA 1.418 53.412 52.037 -0.072 0.000 0.636 18 A CB -0.826 18.154 19.000 -0.034 0.000 0.810 18 A HN 0.550 nan 8.150 nan 0.000 0.448 19 Y N -0.271 119.976 120.300 -0.089 0.000 2.403 19 Y HA -0.026 4.520 4.550 -0.006 0.000 0.291 19 Y C 1.679 177.519 175.900 -0.100 0.000 1.143 19 Y CA 1.317 59.354 58.100 -0.105 0.000 1.257 19 Y CB -0.499 37.882 38.460 -0.132 0.000 0.984 19 Y HN 0.405 nan 8.280 nan 0.000 0.550 20 E N 0.600 120.210 120.200 -0.983 0.000 2.285 20 E HA -0.041 4.305 4.350 -0.006 0.000 0.194 20 E C 0.719 177.128 176.600 -0.318 0.000 0.997 20 E CA 0.497 56.454 56.400 -0.739 0.000 0.845 20 E CB 0.038 29.324 29.700 -0.690 0.000 0.782 20 E HN 0.296 nan 8.360 nan 0.000 0.491 21 S N 0.324 115.879 115.700 -0.242 0.000 2.549 21 S HA 0.027 4.493 4.470 -0.006 0.000 0.279 21 S C 1.134 175.682 174.600 -0.086 0.000 1.321 21 S CA -0.365 57.754 58.200 -0.135 0.000 1.054 21 S CB 1.024 64.144 63.200 -0.134 0.000 0.899 21 S HN 0.033 nan 8.310 nan 0.000 0.497 22 S N 4.355 120.049 115.700 -0.010 0.000 2.440 22 S HA -0.038 4.428 4.470 -0.006 0.000 0.238 22 S C 1.412 175.946 174.600 -0.111 0.000 1.010 22 S CA 0.880 59.111 58.200 0.052 0.000 0.972 22 S CB -0.291 63.100 63.200 0.318 0.000 0.774 22 S HN 0.731 nan 8.310 nan 0.000 0.501 23 L N 1.100 122.178 121.223 -0.242 0.000 2.591 23 L HA 0.243 4.579 4.340 -0.006 0.000 0.228 23 L C 1.088 177.850 176.870 -0.180 0.000 1.133 23 L CA -0.500 54.137 54.840 -0.339 0.000 0.880 23 L CB -0.646 41.187 42.059 -0.377 0.000 1.033 23 L HN 0.171 nan 8.230 nan 0.000 0.450 24 A N -0.166 122.581 122.820 -0.121 0.000 2.587 24 A HA -0.008 4.308 4.320 -0.006 0.000 0.233 24 A C -0.027 177.522 177.584 -0.058 0.000 1.049 24 A CA 0.135 52.126 52.037 -0.077 0.000 0.754 24 A CB 0.025 18.993 19.000 -0.053 0.000 0.977 24 A HN 0.386 nan 8.150 nan 0.000 0.509 25 C N 5.607 124.884 119.300 -0.039 0.000 2.335 25 C HA 0.624 5.080 4.460 -0.006 0.000 0.318 25 C C -0.693 174.294 174.990 -0.005 0.000 1.150 25 C CA -0.833 58.171 59.018 -0.023 0.000 1.466 25 C CB -1.313 26.411 27.740 -0.027 0.000 2.024 25 C HN 0.634 nan 8.230 nan 0.000 0.429 26 I N 4.776 125.350 120.570 0.008 0.000 2.562 26 I HA 0.685 4.851 4.170 -0.006 0.000 0.301 26 I C 0.532 176.680 176.117 0.051 0.000 1.003 26 I CA -0.452 60.868 61.300 0.035 0.000 1.127 26 I CB 1.363 39.387 38.000 0.040 0.000 1.304 26 I HN 0.746 nan 8.210 nan 0.000 0.446 27 A N 5.146 128.005 122.820 0.065 0.000 2.365 27 A HA 0.558 4.874 4.320 -0.006 0.000 0.318 27 A C -0.987 176.633 177.584 0.060 0.000 1.091 27 A CA -0.516 51.546 52.037 0.042 0.000 0.763 27 A CB 1.221 20.214 19.000 -0.011 0.000 1.248 27 A HN 0.840 nan 8.150 nan 0.000 0.442 28 H N 2.593 121.593 119.070 -0.118 0.000 2.481 28 H HA 0.629 5.181 4.556 -0.006 0.000 0.333 28 H C -1.542 173.615 175.328 -0.284 0.000 1.066 28 H CA -0.388 55.443 56.048 -0.362 0.000 1.209 28 H CB 0.885 30.390 29.762 -0.428 0.000 1.445 28 H HN 0.557 nan 8.280 nan 0.000 0.488 29 I N 4.977 125.083 120.570 -0.772 0.000 2.418 29 I HA 0.128 4.294 4.170 -0.006 0.000 0.287 29 I C -0.572 175.175 176.117 -0.616 0.000 1.008 29 I CA -0.552 60.444 61.300 -0.506 0.000 1.104 29 I CB 1.937 39.721 38.000 -0.359 0.000 1.264 29 I HN 0.503 nan 8.210 nan 0.000 0.438 30 D N 8.071 128.248 120.400 -0.370 0.000 2.593 30 D HA 0.292 4.928 4.640 -0.006 0.000 0.251 30 D C -0.451 175.774 176.300 -0.125 0.000 1.140 30 D CA -0.545 53.287 54.000 -0.279 0.000 0.855 30 D CB 1.665 42.360 40.800 -0.175 0.000 1.267 30 D HN 0.245 nan 8.370 nan 0.000 0.532 31 M N 2.391 121.903 119.600 -0.147 0.000 2.248 31 M HA 0.052 4.528 4.480 -0.006 0.000 0.345 31 M C 0.287 176.620 176.300 0.054 0.000 1.243 31 M CA 0.299 55.562 55.300 -0.061 0.000 1.090 31 M CB -0.527 31.923 32.600 -0.251 0.000 1.683 31 M HN 0.211 nan 8.290 nan 0.000 0.450 32 N N 1.804 120.573 118.700 0.115 0.000 2.513 32 N HA 0.307 5.043 4.740 -0.006 0.000 0.268 32 N C 0.367 176.055 175.510 0.296 0.000 1.180 32 N CA 0.045 53.215 53.050 0.200 0.000 0.948 32 N CB 0.508 39.030 38.487 0.057 0.000 1.083 32 N HN 0.823 nan 8.380 nan 0.000 0.455 33 A N 1.658 124.674 122.820 0.328 0.000 2.462 33 A HA -0.257 4.059 4.320 -0.006 0.000 0.294 33 A C 1.002 178.673 177.584 0.144 0.000 1.461 33 A CA 0.351 52.490 52.037 0.170 0.000 0.765 33 A CB -1.826 17.280 19.000 0.178 0.000 1.071 33 A HN 0.764 nan 8.150 nan 0.000 0.401 34 F N 0.556 120.477 119.950 -0.050 0.000 2.043 34 F HA -0.118 4.405 4.527 -0.005 0.000 0.297 34 F C 1.698 177.530 175.800 0.055 0.000 1.121 34 F CA 2.585 60.559 58.000 -0.043 0.000 1.199 34 F CB -0.450 38.527 39.000 -0.039 0.000 0.968 34 F HN 0.466 nan 8.300 nan 0.000 0.478 35 F N 0.548 120.224 119.950 -0.457 0.000 2.216 35 F HA -0.021 4.503 4.527 -0.005 0.000 0.300 35 F C 2.611 178.192 175.800 -0.365 0.000 1.085 35 F CA 0.676 58.217 58.000 -0.765 0.000 1.326 35 F CB -1.927 36.485 39.000 -0.980 0.000 1.027 35 F HN 0.102 nan 8.300 nan 0.000 0.497 36 A N -0.302 122.504 122.820 -0.023 0.000 1.898 36 A HA -0.191 4.125 4.320 -0.006 0.000 0.216 36 A C 2.195 179.808 177.584 0.048 0.000 1.181 36 A CA 1.283 53.326 52.037 0.009 0.000 0.620 36 A CB -0.715 18.285 19.000 0.000 0.000 0.819 36 A HN 0.397 nan 8.150 nan 0.000 0.442 37 Q N -0.415 119.428 119.800 0.071 0.000 2.124 37 Q HA -0.107 4.229 4.340 -0.006 0.000 0.202 37 Q C 2.156 178.286 176.000 0.216 0.000 0.977 37 Q CA 1.533 57.442 55.803 0.176 0.000 0.850 37 Q CB -0.342 28.567 28.738 0.284 0.000 0.901 37 Q HN 0.510 nan 8.270 nan 0.000 0.429 38 V N 1.507 121.427 119.914 0.010 0.000 2.295 38 V HA -0.246 3.871 4.120 -0.006 0.000 0.246 38 V C 2.151 178.312 176.094 0.111 0.000 1.049 38 V CA 1.770 64.114 62.300 0.073 0.000 1.024 38 V CB -0.465 31.298 31.823 -0.101 0.000 0.648 38 V HN 0.319 nan 8.190 nan 0.000 0.447 39 E N -0.158 120.096 120.200 0.091 0.000 2.072 39 E HA -0.244 4.102 4.350 -0.006 0.000 0.191 39 E C 2.179 178.792 176.600 0.022 0.000 0.985 39 E CA 1.227 57.652 56.400 0.043 0.000 0.801 39 E CB -0.408 29.328 29.700 0.061 0.000 0.750 39 E HN 0.696 nan 8.360 nan 0.000 0.452 40 Q N -0.013 119.820 119.800 0.055 0.000 2.030 40 Q HA -0.180 4.156 4.340 -0.006 0.000 0.204 40 Q C 2.001 178.027 176.000 0.043 0.000 0.986 40 Q CA 1.436 57.270 55.803 0.052 0.000 0.843 40 Q CB 0.018 28.805 28.738 0.083 0.000 0.904 40 Q HN 0.164 nan 8.270 nan 0.000 0.420 41 M N 0.051 119.698 119.600 0.078 0.000 2.132 41 M HA -0.122 4.354 4.480 -0.006 0.000 0.263 41 M C 2.219 178.523 176.300 0.006 0.000 1.065 41 M CA 1.450 56.773 55.300 0.039 0.000 1.122 41 M CB -1.105 31.522 32.600 0.044 0.000 1.365 41 M HN 0.250 nan 8.290 nan 0.000 0.411 42 R N -0.451 120.051 120.500 0.003 0.000 2.096 42 R HA -0.137 4.199 4.340 -0.006 0.000 0.235 42 R C 1.585 177.843 176.300 -0.071 0.000 1.127 42 R CA 1.646 57.716 56.100 -0.050 0.000 0.968 42 R CB -0.079 30.151 30.300 -0.117 0.000 0.861 42 R HN 0.381 nan 8.270 nan 0.000 0.440 43 C N 0.199 119.462 119.300 -0.061 0.000 2.673 43 C HA 0.345 4.801 4.460 -0.006 0.000 0.274 43 C C 1.105 176.078 174.990 -0.028 0.000 1.276 43 C CA 0.167 59.153 59.018 -0.054 0.000 1.701 43 C CB -0.471 27.238 27.740 -0.052 0.000 1.836 43 C HN 0.807 nan 8.230 nan 0.000 0.596 44 G N 1.272 110.059 108.800 -0.021 0.000 2.176 44 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.252 44 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.252 44 G C -0.078 174.819 174.900 -0.006 0.000 1.024 44 G CA 0.150 45.241 45.100 -0.015 0.000 0.755 44 G HN 0.544 nan 8.290 nan 0.000 0.507 45 L N 0.147 121.371 121.223 0.001 0.000 2.416 45 L HA 0.763 5.099 4.340 -0.006 0.000 0.263 45 L C 1.199 178.080 176.870 0.018 0.000 1.065 45 L CA -0.338 54.508 54.840 0.010 0.000 0.798 45 L CB 1.525 43.591 42.059 0.012 0.000 1.267 45 L HN 0.399 nan 8.230 nan 0.000 0.467 46 S N -1.181 114.533 115.700 0.024 0.000 2.718 46 S HA 0.279 4.745 4.470 -0.006 0.000 0.300 46 S C 0.573 175.201 174.600 0.047 0.000 1.117 46 S CA -0.770 57.449 58.200 0.030 0.000 1.002 46 S CB 1.654 64.869 63.200 0.026 0.000 1.092 46 S HN 0.627 nan 8.310 nan 0.000 0.542 47 K N 0.088 120.520 120.400 0.052 0.000 2.218 47 K HA -0.138 4.178 4.320 -0.006 0.000 0.205 47 K C 1.056 177.701 176.600 0.074 0.000 1.046 47 K CA 1.695 58.024 56.287 0.070 0.000 0.933 47 K CB -0.171 32.365 32.500 0.059 0.000 0.728 47 K HN 0.652 nan 8.250 nan 0.000 0.454 48 E N 0.702 120.938 120.200 0.060 0.000 2.442 48 E HA 0.011 4.357 4.350 -0.006 0.000 0.195 48 E C -0.545 176.096 176.600 0.069 0.000 1.030 48 E CA 0.345 56.783 56.400 0.065 0.000 0.869 48 E CB 0.224 29.955 29.700 0.051 0.000 0.857 48 E HN 0.248 nan 8.360 nan 0.000 0.505 49 D N 1.740 122.173 120.400 0.055 0.000 2.308 49 D HA 0.059 4.695 4.640 -0.006 0.000 0.251 49 D C -2.145 174.178 176.300 0.038 0.000 1.127 49 D CA -1.663 52.360 54.000 0.039 0.000 0.876 49 D CB 1.074 41.888 40.800 0.024 0.000 1.176 49 D HN -0.015 nan 8.370 nan 0.000 0.446 50 P HA 0.059 nan 4.420 nan 0.000 0.231 50 P C -0.220 177.048 177.300 -0.053 0.000 1.811 50 P CA -0.260 62.838 63.100 -0.003 0.000 1.051 50 P CB 0.162 31.824 31.700 -0.063 0.000 1.951 51 V N 3.878 123.776 119.914 -0.027 0.000 2.583 51 V HA 0.195 4.312 4.120 -0.006 0.000 0.287 51 V C 0.926 176.979 176.094 -0.068 0.000 1.051 51 V CA -0.273 62.000 62.300 -0.046 0.000 1.010 51 V CB 1.560 33.378 31.823 -0.008 0.000 0.988 51 V HN 0.327 nan 8.190 nan 0.000 0.478 52 V N 2.609 122.458 119.914 -0.109 0.000 2.735 52 V HA 0.598 4.714 4.120 -0.006 0.000 0.310 52 V C -0.257 175.776 176.094 -0.103 0.000 1.061 52 V CA -0.926 61.305 62.300 -0.115 0.000 0.913 52 V CB 1.373 33.105 31.823 -0.152 0.000 1.005 52 V HN 0.927 nan 8.190 nan 0.000 0.428 53 C N 4.998 124.254 119.300 -0.073 0.000 2.347 53 C HA 0.784 5.240 4.460 -0.006 0.000 0.353 53 C C 0.115 175.058 174.990 -0.079 0.000 1.273 53 C CA 0.075 59.069 59.018 -0.041 0.000 1.861 53 C CB -0.349 27.388 27.740 -0.004 0.000 2.420 53 C HN 0.874 nan 8.230 nan 0.000 0.542 54 V N 6.905 126.762 119.914 -0.094 0.000 2.513 54 V HA 0.471 4.588 4.120 -0.006 0.000 0.299 54 V C -0.251 175.624 176.094 -0.364 0.000 1.035 54 V CA -0.338 61.889 62.300 -0.122 0.000 0.889 54 V CB 1.565 33.396 31.823 0.014 0.000 0.988 54 V HN 0.864 nan 8.190 nan 0.000 0.440 55 Q N 3.366 122.983 119.800 -0.304 0.000 2.363 55 Q HA 0.380 4.716 4.340 -0.006 0.000 0.265 55 Q C -0.599 175.270 176.000 -0.218 0.000 1.032 55 Q CA -0.315 55.161 55.803 -0.545 0.000 0.746 55 Q CB 0.928 29.462 28.738 -0.339 0.000 1.237 55 Q HN 0.818 nan 8.270 nan 0.000 0.475 56 W N 1.813 123.250 121.300 0.230 0.000 2.415 56 W HA -0.454 4.201 4.660 -0.008 0.000 0.295 56 W C 0.879 177.561 176.519 0.271 0.000 1.773 56 W CA 0.812 58.348 57.345 0.318 0.000 1.863 56 W CB -1.183 28.392 29.460 0.193 0.000 0.927 56 W HN 0.607 nan 8.180 nan 0.000 0.461 57 N N 0.414 119.379 118.700 0.441 0.000 2.203 57 N HA 0.174 4.910 4.740 -0.006 0.000 0.207 57 N C -0.449 175.181 175.510 0.200 0.000 1.130 57 N CA 0.828 54.058 53.050 0.300 0.000 0.861 57 N CB 1.038 39.667 38.487 0.237 0.000 1.005 57 N HN 0.137 nan 8.380 nan 0.000 0.507 58 S N 0.491 116.295 115.700 0.172 0.000 2.472 58 S HA 0.527 4.993 4.470 -0.006 0.000 0.303 58 S C -0.206 174.409 174.600 0.026 0.000 1.099 58 S CA -0.628 57.627 58.200 0.092 0.000 1.077 58 S CB 0.777 64.040 63.200 0.105 0.000 1.031 58 S HN 0.038 nan 8.310 nan 0.000 0.487 59 I N 6.098 126.663 120.570 -0.009 0.000 2.379 59 I HA 0.202 4.368 4.170 -0.006 0.000 0.290 59 I C 1.169 177.246 176.117 -0.068 0.000 1.063 59 I CA -0.098 61.169 61.300 -0.055 0.000 1.351 59 I CB 0.892 38.849 38.000 -0.072 0.000 1.410 59 I HN 0.742 nan 8.210 nan 0.000 0.505 60 I N 3.416 123.934 120.570 -0.087 0.000 3.941 60 I HA 0.521 4.687 4.170 -0.006 0.000 0.321 60 I C 0.688 176.688 176.117 -0.194 0.000 1.284 60 I CA 0.038 61.264 61.300 -0.122 0.000 1.226 60 I CB 0.357 38.295 38.000 -0.102 0.000 1.045 60 I HN 0.468 nan 8.210 nan 0.000 0.420 61 A N 0.886 123.610 122.820 -0.159 0.000 2.517 61 A HA 0.746 5.062 4.320 -0.006 0.000 0.297 61 A C -1.132 176.375 177.584 -0.127 0.000 1.050 61 A CA -0.430 51.505 52.037 -0.171 0.000 0.694 61 A CB 1.824 20.705 19.000 -0.198 0.000 1.277 61 A HN -0.025 nan 8.150 nan 0.000 0.400 62 V N 2.587 122.415 119.914 -0.142 0.000 2.407 62 V HA 0.498 4.614 4.120 -0.006 0.000 0.291 62 V C 0.764 176.760 176.094 -0.164 0.000 1.018 62 V CA -0.268 61.945 62.300 -0.145 0.000 0.842 62 V CB 1.246 32.969 31.823 -0.166 0.000 0.996 62 V HN 1.188 nan 8.190 nan 0.000 0.426 63 S N 3.670 119.322 115.700 -0.079 0.000 2.566 63 S HA 0.114 4.580 4.470 -0.006 0.000 0.280 63 S C 0.779 175.340 174.600 -0.066 0.000 1.343 63 S CA 0.112 58.310 58.200 -0.002 0.000 1.036 63 S CB 0.220 63.451 63.200 0.051 0.000 0.866 63 S HN 0.535 nan 8.310 nan 0.000 0.526 64 Y N 1.504 121.826 120.300 0.037 0.000 2.333 64 Y HA -0.025 4.521 4.550 -0.007 0.000 0.290 64 Y C 2.697 178.625 175.900 0.046 0.000 1.144 64 Y CA 1.313 59.434 58.100 0.036 0.000 1.228 64 Y CB -1.035 37.446 38.460 0.035 0.000 0.985 64 Y HN 0.876 nan 8.280 nan 0.000 0.542 65 A N 0.039 122.958 122.820 0.165 0.000 1.902 65 A HA -0.152 4.165 4.320 -0.006 0.000 0.217 65 A C 2.451 180.144 177.584 0.183 0.000 1.181 65 A CA 1.849 53.974 52.037 0.146 0.000 0.623 65 A CB -1.185 17.894 19.000 0.132 0.000 0.818 65 A HN 0.385 nan 8.150 nan 0.000 0.443 66 A N -0.331 122.561 122.820 0.120 0.000 1.969 66 A HA -0.114 4.202 4.320 -0.006 0.000 0.218 66 A C 2.164 179.823 177.584 0.125 0.000 1.169 66 A CA 1.282 53.396 52.037 0.127 0.000 0.635 66 A CB -0.444 18.549 19.000 -0.012 0.000 0.810 66 A HN 0.551 nan 8.150 nan 0.000 0.445 67 R N 0.041 120.542 120.500 0.001 0.000 2.159 67 R HA -0.116 4.220 4.340 -0.006 0.000 0.237 67 R C 1.733 178.032 176.300 -0.002 0.000 1.131 67 R CA 1.459 57.529 56.100 -0.049 0.000 0.982 67 R CB -0.265 29.927 30.300 -0.181 0.000 0.868 67 R HN 0.514 nan 8.270 nan 0.000 0.453 68 K N -0.302 120.103 120.400 0.008 0.000 2.360 68 K HA -0.141 4.176 4.320 -0.006 0.000 0.201 68 K C 0.779 177.225 176.600 -0.256 0.000 1.046 68 K CA 1.085 57.299 56.287 -0.123 0.000 0.945 68 K CB 0.059 32.448 32.500 -0.185 0.000 0.750 68 K HN 0.306 nan 8.250 nan 0.000 0.464 69 Y N -0.316 119.968 120.300 -0.027 0.000 2.468 69 Y HA 0.162 4.708 4.550 -0.006 0.000 0.268 69 Y C 1.403 177.283 175.900 -0.033 0.000 1.177 69 Y CA 0.172 58.255 58.100 -0.028 0.000 1.265 69 Y CB 0.812 39.253 38.460 -0.031 0.000 1.103 69 Y HN 0.194 nan 8.280 nan 0.000 0.522 70 G N 0.723 109.562 108.800 0.065 0.000 2.141 70 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.242 70 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.242 70 G C 0.097 175.004 174.900 0.012 0.000 0.982 70 G CA -0.113 45.001 45.100 0.023 0.000 0.662 70 G HN 0.299 nan 8.290 nan 0.000 0.527 71 I N 1.708 122.289 120.570 0.019 0.000 2.529 71 I HA 0.411 4.577 4.170 -0.006 0.000 0.284 71 I C 0.611 176.697 176.117 -0.052 0.000 1.082 71 I CA 0.200 61.488 61.300 -0.019 0.000 1.406 71 I CB 1.254 39.237 38.000 -0.029 0.000 1.405 71 I HN 0.122 nan 8.210 nan 0.000 0.548 72 S N 5.391 121.058 115.700 -0.054 0.000 2.599 72 S HA 0.469 4.935 4.470 -0.006 0.000 0.294 72 S C -0.262 174.296 174.600 -0.068 0.000 1.094 72 S CA -0.901 57.259 58.200 -0.066 0.000 0.931 72 S CB 1.908 65.079 63.200 -0.049 0.000 1.093 72 S HN 0.510 nan 8.310 nan 0.000 0.488 73 R N 1.265 121.717 120.500 -0.079 0.000 2.640 73 R HA 0.019 4.355 4.340 -0.006 0.000 0.270 73 R C 0.107 176.376 176.300 -0.051 0.000 1.024 73 R CA 0.580 56.633 56.100 -0.078 0.000 1.085 73 R CB -0.023 30.224 30.300 -0.088 0.000 0.963 73 R HN 0.708 nan 8.270 nan 0.000 0.426 74 M N -0.009 119.566 119.600 -0.041 0.000 2.939 74 M HA -0.230 4.246 4.480 -0.006 0.000 0.194 74 M C -0.708 175.587 176.300 -0.007 0.000 0.617 74 M CA 0.834 56.124 55.300 -0.016 0.000 0.734 74 M CB -2.304 30.291 32.600 -0.009 0.000 2.637 74 M HN 0.598 nan 8.290 nan 0.000 0.316 75 D N 2.124 122.513 120.400 -0.019 0.000 2.449 75 D HA 0.278 4.915 4.640 -0.006 0.000 0.236 75 D C 1.082 177.384 176.300 0.003 0.000 1.149 75 D CA 0.874 54.867 54.000 -0.011 0.000 0.878 75 D CB 0.717 41.502 40.800 -0.025 0.000 1.198 75 D HN 0.472 nan 8.370 nan 0.000 0.446 76 T N -0.774 113.791 114.554 0.019 0.000 2.868 76 T HA 0.097 4.443 4.350 -0.006 0.000 0.292 76 T C 1.412 176.128 174.700 0.027 0.000 1.028 76 T CA -0.787 61.338 62.100 0.042 0.000 1.059 76 T CB 0.776 69.679 68.868 0.058 0.000 0.991 76 T HN 0.221 nan 8.240 nan 0.000 0.531 77 I N 1.081 121.683 120.570 0.053 0.000 2.361 77 I HA -0.123 4.043 4.170 -0.006 0.000 0.251 77 I C 2.352 178.481 176.117 0.020 0.000 1.133 77 I CA 1.486 62.795 61.300 0.015 0.000 1.413 77 I CB -0.747 37.299 38.000 0.077 0.000 1.073 77 I HN 0.619 nan 8.210 nan 0.000 0.424 78 Q N 0.397 120.234 119.800 0.062 0.000 2.079 78 Q HA -0.206 4.130 4.340 -0.006 0.000 0.200 78 Q C 2.181 178.193 176.000 0.022 0.000 0.974 78 Q CA 1.745 57.580 55.803 0.053 0.000 0.840 78 Q CB -0.368 28.411 28.738 0.068 0.000 0.898 78 Q HN 0.642 nan 8.270 nan 0.000 0.430 79 E N 0.689 120.899 120.200 0.017 0.000 2.077 79 E HA -0.149 4.197 4.350 -0.006 0.000 0.193 79 E C 1.912 178.504 176.600 -0.013 0.000 0.989 79 E CA 1.078 57.481 56.400 0.005 0.000 0.800 79 E CB -0.093 29.611 29.700 0.006 0.000 0.746 79 E HN 0.335 nan 8.360 nan 0.000 0.452 80 A N 0.949 123.751 122.820 -0.031 0.000 1.930 80 A HA -0.118 4.199 4.320 -0.006 0.000 0.217 80 A C 2.150 179.685 177.584 -0.081 0.000 1.175 80 A CA 0.873 52.874 52.037 -0.060 0.000 0.627 80 A CB -0.514 18.432 19.000 -0.090 0.000 0.815 80 A HN 0.134 nan 8.150 nan 0.000 0.443 81 L N -0.748 120.430 121.223 -0.074 0.000 2.191 81 L HA -0.157 4.179 4.340 -0.006 0.000 0.212 81 L C 2.294 179.135 176.870 -0.049 0.000 1.103 81 L CA 1.296 56.090 54.840 -0.076 0.000 0.769 81 L CB -0.284 41.749 42.059 -0.042 0.000 0.908 81 L HN 0.338 nan 8.230 nan 0.000 0.438 82 K N -0.108 120.278 120.400 -0.024 0.000 2.439 82 K HA -0.104 4.212 4.320 -0.006 0.000 0.197 82 K C 1.724 178.321 176.600 -0.005 0.000 1.041 82 K CA 0.774 57.056 56.287 -0.009 0.000 0.970 82 K CB 0.129 32.632 32.500 0.004 0.000 0.773 82 K HN 0.285 nan 8.250 nan 0.000 0.479 83 K N -0.711 119.679 120.400 -0.017 0.000 2.352 83 K HA 0.077 4.394 4.320 -0.006 0.000 0.194 83 K C 0.102 176.701 176.600 -0.002 0.000 1.038 83 K CA 0.107 56.405 56.287 0.019 0.000 1.023 83 K CB 0.809 33.329 32.500 0.033 0.000 0.840 83 K HN 0.006 nan 8.250 nan 0.000 0.519 84 C N 1.395 120.609 119.300 -0.145 0.000 2.789 84 C HA 0.189 4.646 4.460 -0.006 0.000 0.367 84 C C 1.490 176.312 174.990 -0.280 0.000 1.062 84 C CA -0.719 58.057 59.018 -0.404 0.000 1.297 84 C CB 0.253 27.569 27.740 -0.706 0.000 1.794 84 C HN 0.531 nan 8.230 nan 0.000 0.474 85 S N 3.006 118.594 115.700 -0.187 0.000 2.423 85 S HA -0.173 4.294 4.470 -0.006 0.000 0.231 85 S C 0.862 175.390 174.600 -0.121 0.000 1.014 85 S CA 1.564 59.699 58.200 -0.108 0.000 0.965 85 S CB -0.582 62.591 63.200 -0.046 0.000 0.785 85 S HN 0.990 nan 8.310 nan 0.000 0.495 86 N N 0.290 118.885 118.700 -0.175 0.000 2.380 86 N HA 0.304 5.040 4.740 -0.006 0.000 0.255 86 N C -0.179 175.226 175.510 -0.176 0.000 1.158 86 N CA -0.646 52.323 53.050 -0.134 0.000 0.878 86 N CB -0.014 38.424 38.487 -0.083 0.000 1.138 86 N HN 0.214 nan 8.380 nan 0.000 0.509 87 L N 1.088 122.176 121.223 -0.224 0.000 2.514 87 L HA 0.180 4.516 4.340 -0.006 0.000 0.280 87 L C -0.291 176.465 176.870 -0.190 0.000 1.223 87 L CA 0.511 55.210 54.840 -0.235 0.000 0.864 87 L CB 0.429 42.334 42.059 -0.257 0.000 1.118 87 L HN 0.282 nan 8.230 nan 0.000 0.494 88 I N 6.898 127.363 120.570 -0.175 0.000 2.503 88 I HA 0.283 4.449 4.170 -0.006 0.000 0.277 88 I C -2.181 173.810 176.117 -0.211 0.000 1.078 88 I CA -1.687 59.525 61.300 -0.146 0.000 1.184 88 I CB 0.794 38.750 38.000 -0.073 0.000 1.353 88 I HN 0.498 nan 8.210 nan 0.000 0.490 89 P HA 0.343 nan 4.420 nan 0.000 0.281 89 P C -0.566 176.570 177.300 -0.275 0.000 1.252 89 P CA -0.015 62.740 63.100 -0.574 0.000 0.778 89 P CB 1.399 32.250 31.700 -1.416 0.000 0.895 90 I N 2.820 123.342 120.570 -0.079 0.000 2.468 90 I HA 0.235 4.401 4.170 -0.006 0.000 0.285 90 I C 0.702 176.971 176.117 0.253 0.000 1.039 90 I CA -0.847 60.550 61.300 0.161 0.000 1.074 90 I CB 1.393 39.448 38.000 0.091 0.000 1.228 90 I HN 0.422 nan 8.210 nan 0.000 0.436 91 H N 4.941 124.240 119.070 0.381 0.000 2.707 91 H HA 0.128 4.681 4.556 -0.005 0.000 0.359 91 H C 0.069 175.536 175.328 0.232 0.000 1.113 91 H CA 0.206 56.429 56.048 0.293 0.000 1.422 91 H CB 1.446 31.370 29.762 0.271 0.000 1.443 91 H HN 0.711 nan 8.280 nan 0.000 0.591 92 T N 1.192 115.693 114.554 -0.089 0.000 2.855 92 T HA 0.306 4.652 4.350 -0.006 0.000 0.322 92 T C 0.591 175.307 174.700 0.026 0.000 1.088 92 T CA -0.364 61.743 62.100 0.012 0.000 1.104 92 T CB 0.449 69.215 68.868 -0.169 0.000 0.996 92 T HN 0.681 nan 8.240 nan 0.000 0.549 93 A N 1.630 124.155 122.820 -0.492 0.000 2.492 93 A HA 0.553 4.869 4.320 -0.006 0.000 0.236 93 A C 0.610 178.046 177.584 -0.246 0.000 1.078 93 A CA -0.090 51.556 52.037 -0.651 0.000 0.773 93 A CB -0.461 17.860 19.000 -1.132 0.000 1.023 93 A HN 1.944 nan 8.150 nan 0.000 0.504 94 V N -2.320 117.538 119.914 -0.094 0.000 3.087 94 V HA 0.772 4.888 4.120 -0.006 0.000 0.306 94 V C -0.876 175.275 176.094 0.094 0.000 1.187 94 V CA -1.059 61.300 62.300 0.098 0.000 0.999 94 V CB 1.497 33.431 31.823 0.185 0.000 1.049 94 V HN 0.671 nan 8.190 nan 0.000 0.431 95 F N 1.453 121.564 119.950 0.268 0.000 2.404 95 F HA 0.637 5.160 4.527 -0.007 0.000 0.339 95 F C 0.522 176.464 175.800 0.237 0.000 1.105 95 F CA -0.312 57.802 58.000 0.190 0.000 1.087 95 F CB 1.668 40.789 39.000 0.203 0.000 1.143 95 F HN 0.589 nan 8.300 nan 0.000 0.491 96 K N 3.426 123.955 120.400 0.216 0.000 2.201 96 K HA 0.213 4.529 4.320 -0.006 0.000 0.278 96 K C -0.226 176.307 176.600 -0.113 0.000 1.027 96 K CA -0.783 55.481 56.287 -0.037 0.000 0.909 96 K CB 0.858 33.289 32.500 -0.113 0.000 1.062 96 K HN 0.585 nan 8.250 nan 0.000 0.465 97 K N 2.348 122.593 120.400 -0.259 0.000 2.511 97 K HA -0.061 4.255 4.320 -0.006 0.000 0.280 97 K C 0.615 177.029 176.600 -0.310 0.000 1.008 97 K CA 1.610 57.637 56.287 -0.433 0.000 1.050 97 K CB 0.058 32.087 32.500 -0.785 0.000 0.889 97 K HN 0.865 nan 8.250 nan 0.000 0.484 98 G N 2.588 111.229 108.800 -0.264 0.000 2.195 98 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.246 98 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.246 98 G C -0.202 174.648 174.900 -0.083 0.000 0.984 98 G CA 0.323 45.322 45.100 -0.167 0.000 0.633 98 G HN 0.640 nan 8.290 nan 0.000 0.525 99 E N -0.018 120.136 120.200 -0.077 0.000 2.264 99 E HA 0.536 4.882 4.350 -0.006 0.000 0.260 99 E C -0.245 176.380 176.600 0.043 0.000 0.961 99 E CA -0.207 56.174 56.400 -0.031 0.000 0.834 99 E CB 1.027 30.599 29.700 -0.213 0.000 1.230 99 E HN 0.207 nan 8.360 nan 0.000 0.412 100 D N -0.057 120.442 120.400 0.165 0.000 2.599 100 D HA 0.125 4.761 4.640 -0.006 0.000 0.249 100 D C -0.417 176.151 176.300 0.447 0.000 1.313 100 D CA -0.304 53.859 54.000 0.272 0.000 0.815 100 D CB -0.319 40.611 40.800 0.216 0.000 1.077 100 D HN 0.268 nan 8.370 nan 0.000 0.492 101 F N -1.187 118.944 119.950 0.302 0.000 2.626 101 F HA 0.724 5.247 4.527 -0.006 0.000 0.311 101 F C -1.077 174.638 175.800 -0.142 0.000 1.088 101 F CA -1.795 56.262 58.000 0.094 0.000 0.949 101 F CB 1.016 39.962 39.000 -0.090 0.000 1.322 101 F HN -0.068 nan 8.300 nan 0.000 0.461 102 W N 2.286 123.278 121.300 -0.513 0.000 2.578 102 W HA 0.794 5.453 4.660 -0.001 0.000 0.353 102 W C -1.690 174.666 176.519 -0.272 0.000 1.088 102 W CA -0.882 55.953 57.345 -0.851 0.000 1.235 102 W CB 1.243 29.895 29.460 -1.347 0.000 1.362 102 W HN 1.033 nan 8.180 nan 0.000 0.592 103 Q N 0.760 120.577 119.800 0.029 0.000 2.575 103 Q HA 0.408 4.744 4.340 -0.006 0.000 0.290 103 Q C -2.284 173.658 176.000 -0.097 0.000 0.963 103 Q CA -0.963 54.832 55.803 -0.012 0.000 0.783 103 Q CB 1.978 30.680 28.738 -0.059 0.000 1.467 103 Q HN 0.533 nan 8.270 nan 0.000 0.402 104 Y N 0.753 121.045 120.300 -0.013 0.000 2.304 104 Y HA 0.267 4.812 4.550 -0.008 0.000 0.328 104 Y C 0.047 175.801 175.900 -0.243 0.000 1.123 104 Y CA -0.114 57.962 58.100 -0.041 0.000 1.218 104 Y CB 1.059 39.537 38.460 0.030 0.000 1.207 104 Y HN 0.494 nan 8.280 nan 0.000 0.495 105 H N 3.086 122.276 119.070 0.200 0.000 2.572 105 H HA 0.151 4.701 4.556 -0.010 0.000 0.248 105 H C -0.857 174.538 175.328 0.112 0.000 1.397 105 H CA -0.630 55.478 56.048 0.101 0.000 1.319 105 H CB 0.105 29.863 29.762 -0.008 0.000 1.452 105 H HN 0.690 nan 8.280 nan 0.000 0.535 106 D N 0.737 121.251 120.400 0.190 0.000 2.382 106 D HA 0.150 4.787 4.640 -0.006 0.000 0.245 106 D C 1.477 177.854 176.300 0.129 0.000 1.120 106 D CA 0.826 54.920 54.000 0.157 0.000 0.890 106 D CB 1.554 42.403 40.800 0.083 0.000 1.201 106 D HN 0.834 nan 8.370 nan 0.000 0.433 107 G N 1.076 109.965 108.800 0.149 0.000 2.179 107 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.260 107 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.260 107 G C 0.253 175.152 174.900 -0.001 0.000 0.977 107 G CA 0.240 45.405 45.100 0.109 0.000 0.641 107 G HN 0.596 nan 8.290 nan 0.000 0.533 108 C N -0.024 119.251 119.300 -0.041 0.000 2.435 108 C HA 1.014 5.470 4.460 -0.006 0.000 0.333 108 C C 0.813 175.486 174.990 -0.528 0.000 1.202 108 C CA 0.417 59.293 59.018 -0.237 0.000 1.830 108 C CB 0.984 28.639 27.740 -0.142 0.000 2.326 108 C HN 1.808 nan 8.230 nan 0.000 0.507 109 G N 0.769 109.092 108.800 -0.794 0.000 2.336 109 G HA2 0.320 4.276 3.960 -0.006 0.000 0.300 109 G HA3 0.320 4.276 3.960 -0.006 0.000 0.300 109 G C 0.346 174.738 174.900 -0.846 0.000 1.375 109 G CA 0.277 44.725 45.100 -1.087 0.000 0.885 109 G HN 1.046 nan 8.290 nan 0.000 0.599 110 S N -1.393 114.094 115.700 -0.356 0.000 2.447 110 S HA -0.095 4.371 4.470 -0.006 0.000 0.233 110 S C 1.873 176.472 174.600 -0.001 0.000 1.006 110 S CA 2.005 60.165 58.200 -0.066 0.000 0.957 110 S CB -0.582 62.703 63.200 0.143 0.000 0.773 110 S HN 1.430 nan 8.310 nan 0.000 0.507 111 W N 1.634 122.973 121.300 0.064 0.000 2.800 111 W HA 0.499 5.157 4.660 -0.004 0.000 0.249 111 W C -0.209 176.331 176.519 0.036 0.000 1.294 111 W CA -0.497 56.875 57.345 0.046 0.000 1.402 111 W CB -0.618 28.868 29.460 0.044 0.000 1.126 111 W HN -0.055 nan 8.180 nan 0.000 0.652 112 V N 2.964 122.624 119.914 -0.423 0.000 2.461 112 V HA 0.269 4.385 4.120 -0.006 0.000 0.275 112 V C 1.606 177.630 176.094 -0.115 0.000 1.047 112 V CA 0.653 62.798 62.300 -0.258 0.000 0.955 112 V CB 0.481 32.067 31.823 -0.394 0.000 0.988 112 V HN 0.341 nan 8.190 nan 0.000 0.471 113 Q N 3.090 122.869 119.800 -0.035 0.000 2.050 113 Q HA -0.166 4.171 4.340 -0.006 0.000 0.202 113 Q C 1.199 177.180 176.000 -0.033 0.000 0.980 113 Q CA 1.715 57.509 55.803 -0.016 0.000 0.840 113 Q CB -0.454 28.288 28.738 0.008 0.000 0.898 113 Q HN 0.844 nan 8.270 nan 0.000 0.424 114 D N 0.501 120.876 120.400 -0.041 0.000 2.502 114 D HA 0.013 4.649 4.640 -0.006 0.000 0.249 114 D C -1.696 174.572 176.300 -0.053 0.000 1.188 114 D CA -1.523 52.453 54.000 -0.040 0.000 0.890 114 D CB 1.378 42.154 40.800 -0.039 0.000 1.140 114 D HN 0.151 nan 8.370 nan 0.000 0.505 115 P HA -0.051 nan 4.420 nan 0.000 0.225 115 P C 0.611 177.886 177.300 -0.042 0.000 1.148 115 P CA 0.779 63.857 63.100 -0.037 0.000 0.779 115 P CB 0.254 31.941 31.700 -0.022 0.000 0.780 116 A N -0.489 122.308 122.820 -0.040 0.000 2.169 116 A HA 0.006 4.322 4.320 -0.006 0.000 0.212 116 A C 1.325 178.874 177.584 -0.057 0.000 1.153 116 A CA 0.736 52.750 52.037 -0.037 0.000 0.756 116 A CB -0.418 18.569 19.000 -0.022 0.000 0.813 116 A HN 0.130 nan 8.150 nan 0.000 0.471 117 K N 0.822 121.173 120.400 -0.082 0.000 3.010 117 K HA 0.213 4.529 4.320 -0.006 0.000 0.211 117 K C -0.655 175.834 176.600 -0.185 0.000 1.146 117 K CA -0.230 55.987 56.287 -0.117 0.000 1.070 117 K CB 0.473 32.911 32.500 -0.103 0.000 0.908 117 K HN 0.296 nan 8.250 nan 0.000 0.463 118 Q N 0.606 120.309 119.800 -0.162 0.000 2.215 118 Q HA 0.441 4.778 4.340 -0.006 0.000 0.256 118 Q C 0.002 175.874 176.000 -0.213 0.000 0.972 118 Q CA -0.442 55.255 55.803 -0.177 0.000 0.889 118 Q CB 1.920 30.600 28.738 -0.097 0.000 1.281 118 Q HN 0.292 nan 8.270 nan 0.000 0.456 119 I N 0.930 121.361 120.570 -0.232 0.000 2.555 119 I HA 0.130 4.296 4.170 -0.006 0.000 0.275 119 I C 0.180 176.301 176.117 0.007 0.000 1.082 119 I CA -0.487 60.628 61.300 -0.309 0.000 1.167 119 I CB 1.406 39.067 38.000 -0.564 0.000 1.312 119 I HN 0.322 nan 8.210 nan 0.000 0.493 120 S N 3.491 119.290 115.700 0.165 0.000 2.533 120 S HA 0.062 4.528 4.470 -0.006 0.000 0.282 120 S C 1.161 175.915 174.600 0.256 0.000 1.304 120 S CA -0.245 58.077 58.200 0.203 0.000 1.063 120 S CB 1.334 64.627 63.200 0.154 0.000 0.881 120 S HN 0.486 nan 8.310 nan 0.000 0.493 121 V N 5.147 125.061 119.914 -0.000 0.000 2.759 121 V HA -0.042 4.074 4.120 -0.006 0.000 0.256 121 V C 2.015 177.990 176.094 -0.198 0.000 1.080 121 V CA 1.818 63.848 62.300 -0.450 0.000 1.101 121 V CB -0.573 30.853 31.823 -0.661 0.000 0.698 121 V HN 0.893 nan 8.190 nan 0.000 0.477 122 E N 0.902 121.093 120.200 -0.014 0.000 2.152 122 E HA -0.111 4.235 4.350 -0.006 0.000 0.192 122 E C 1.158 177.875 176.600 0.195 0.000 0.983 122 E CA 1.403 57.842 56.400 0.065 0.000 0.818 122 E CB -0.143 29.579 29.700 0.037 0.000 0.758 122 E HN 0.953 nan 8.360 nan 0.000 0.467 123 D N -1.114 119.374 120.400 0.146 0.000 2.620 123 D HA 0.071 4.708 4.640 -0.006 0.000 0.260 123 D C -0.330 175.895 176.300 -0.125 0.000 1.367 123 D CA -0.311 53.686 54.000 -0.004 0.000 0.805 123 D CB -0.558 40.129 40.800 -0.189 0.000 1.096 123 D HN 0.010 nan 8.370 nan 0.000 0.488 124 H N -0.204 119.113 119.070 0.413 0.000 2.865 124 H HA 0.573 5.124 4.556 -0.008 0.000 0.372 124 H C -0.347 175.423 175.328 0.735 0.000 1.173 124 H CA -0.967 55.396 56.048 0.525 0.000 1.147 124 H CB 2.115 32.181 29.762 0.507 0.000 1.805 124 H HN 0.017 nan 8.280 nan 0.000 0.553 125 K N 0.546 121.461 120.400 0.857 0.000 2.340 125 K HA 0.669 4.985 4.320 -0.006 0.000 0.244 125 K C -1.247 175.734 176.600 0.636 0.000 0.973 125 K CA -0.900 55.840 56.287 0.756 0.000 0.828 125 K CB 1.749 34.613 32.500 0.607 0.000 1.226 125 K HN 0.247 nan 8.250 nan 0.000 0.437 126 V N 1.384 121.570 119.914 0.453 0.000 2.811 126 V HA 0.137 4.253 4.120 -0.006 0.000 0.302 126 V C -0.051 176.174 176.094 0.218 0.000 1.063 126 V CA -0.299 62.106 62.300 0.175 0.000 1.088 126 V CB 1.352 33.192 31.823 0.027 0.000 0.982 126 V HN 0.838 nan 8.190 nan 0.000 0.485 127 S N 3.637 119.322 115.700 -0.024 0.000 2.456 127 S HA 0.518 4.984 4.470 -0.006 0.000 0.316 127 S C 0.242 174.575 174.600 -0.445 0.000 1.089 127 S CA -0.733 57.322 58.200 -0.242 0.000 1.101 127 S CB 0.711 63.442 63.200 -0.781 0.000 0.995 127 S HN 0.593 nan 8.310 nan 0.000 0.468 128 L N 3.827 124.867 121.223 -0.305 0.000 2.628 128 L HA 0.290 4.626 4.340 -0.006 0.000 0.229 128 L C 1.958 178.538 176.870 -0.484 0.000 1.137 128 L CA 0.009 54.675 54.840 -0.290 0.000 0.909 128 L CB -0.125 41.934 42.059 0.001 0.000 1.137 128 L HN 0.581 nan 8.230 nan 0.000 0.470 129 E N 1.433 121.243 120.200 -0.649 0.000 2.153 129 E HA -0.152 4.195 4.350 -0.006 0.000 0.194 129 E C -0.708 175.574 176.600 -0.530 0.000 0.988 129 E CA 1.397 57.483 56.400 -0.524 0.000 0.811 129 E CB -0.693 28.685 29.700 -0.536 0.000 0.746 129 E HN 0.272 nan 8.360 nan 0.000 0.466 130 P HA -0.157 nan 4.420 nan 0.000 0.216 130 P C 0.715 177.703 177.300 -0.519 0.000 1.150 130 P CA 1.404 64.145 63.100 -0.598 0.000 0.837 130 P CB -0.176 31.105 31.700 -0.700 0.000 0.786 131 Y N -0.530 119.556 120.300 -0.357 0.000 2.242 131 Y HA -0.075 4.472 4.550 -0.005 0.000 0.291 131 Y C 2.584 178.494 175.900 0.016 0.000 1.137 131 Y CA 0.632 58.524 58.100 -0.348 0.000 1.181 131 Y CB -0.698 37.278 38.460 -0.807 0.000 0.989 131 Y HN -0.179 nan 8.280 nan 0.000 0.527 132 R N 0.430 120.969 120.500 0.065 0.000 2.075 132 R HA -0.117 4.219 4.340 -0.006 0.000 0.232 132 R C 2.302 178.683 176.300 0.134 0.000 1.126 132 R CA 1.350 57.529 56.100 0.131 0.000 0.963 132 R CB -0.331 30.012 30.300 0.072 0.000 0.858 132 R HN 0.355 nan 8.270 nan 0.000 0.435 133 R N 0.532 121.077 120.500 0.075 0.000 2.091 133 R HA -0.116 4.220 4.340 -0.006 0.000 0.238 133 R C 2.144 178.531 176.300 0.145 0.000 1.136 133 R CA 1.200 57.358 56.100 0.095 0.000 0.959 133 R CB -0.097 30.247 30.300 0.075 0.000 0.856 133 R HN 0.201 nan 8.270 nan 0.000 0.437 134 E N 0.193 120.509 120.200 0.193 0.000 2.106 134 E HA -0.135 4.211 4.350 -0.006 0.000 0.192 134 E C 1.963 178.779 176.600 0.359 0.000 0.984 134 E CA 0.974 57.559 56.400 0.309 0.000 0.806 134 E CB -0.293 29.628 29.700 0.367 0.000 0.750 134 E HN 0.150 nan 8.360 nan 0.000 0.458 135 S N 0.628 116.557 115.700 0.382 0.000 2.370 135 S HA -0.157 4.309 4.470 -0.006 0.000 0.226 135 S C 1.932 176.647 174.600 0.192 0.000 1.033 135 S CA 1.037 59.382 58.200 0.242 0.000 1.011 135 S CB 0.022 63.357 63.200 0.224 0.000 0.852 135 S HN 0.186 nan 8.310 nan 0.000 0.457 136 R N 0.480 121.094 120.500 0.190 0.000 2.115 136 R HA 0.035 4.372 4.340 -0.006 0.000 0.230 136 R C 2.482 178.870 176.300 0.147 0.000 1.111 136 R CA 1.228 57.440 56.100 0.187 0.000 0.976 136 R CB -0.187 30.221 30.300 0.180 0.000 0.870 136 R HN 0.419 nan 8.270 nan 0.000 0.445 137 K N 0.483 120.957 120.400 0.124 0.000 2.057 137 K HA -0.057 4.259 4.320 -0.006 0.000 0.206 137 K C 2.180 178.811 176.600 0.052 0.000 1.050 137 K CA 1.304 57.636 56.287 0.076 0.000 0.935 137 K CB -0.117 32.433 32.500 0.083 0.000 0.715 137 K HN 0.113 nan 8.250 nan 0.000 0.439 138 A N 1.465 124.336 122.820 0.085 0.000 1.902 138 A HA -0.169 4.147 4.320 -0.006 0.000 0.217 138 A C 2.104 179.675 177.584 -0.023 0.000 1.181 138 A CA 1.194 53.208 52.037 -0.039 0.000 0.623 138 A CB -0.583 18.456 19.000 0.064 0.000 0.818 138 A HN 0.227 nan 8.150 nan 0.000 0.443 139 L N -0.125 121.220 121.223 0.205 0.000 2.042 139 L HA -0.133 4.203 4.340 -0.006 0.000 0.210 139 L C 2.694 179.709 176.870 0.241 0.000 1.076 139 L CA 2.234 57.264 54.840 0.316 0.000 0.749 139 L CB -0.771 41.436 42.059 0.247 0.000 0.893 139 L HN 0.364 nan 8.230 nan 0.000 0.432 140 A N -0.569 122.348 122.820 0.162 0.000 1.933 140 A HA -0.185 4.131 4.320 -0.006 0.000 0.218 140 A C 2.262 179.927 177.584 0.136 0.000 1.175 140 A CA 2.095 54.219 52.037 0.145 0.000 0.628 140 A CB -0.823 18.227 19.000 0.084 0.000 0.814 140 A HN 0.526 nan 8.150 nan 0.000 0.444 141 I N -1.856 118.731 120.570 0.028 0.000 2.286 141 I HA -0.208 3.958 4.170 -0.006 0.000 0.245 141 I C 2.238 178.465 176.117 0.184 0.000 1.104 141 I CA 1.192 62.508 61.300 0.027 0.000 1.397 141 I CB -0.388 37.499 38.000 -0.189 0.000 1.072 141 I HN 0.349 nan 8.210 nan 0.000 0.417 142 F N 1.195 121.258 119.950 0.189 0.000 2.126 142 F HA -0.222 4.302 4.527 -0.006 0.000 0.299 142 F C 2.506 178.391 175.800 0.142 0.000 1.096 142 F CA 1.272 59.358 58.000 0.143 0.000 1.255 142 F CB -0.354 38.691 39.000 0.076 0.000 0.997 142 F HN -0.098 nan 8.300 nan 0.000 0.479 143 K N -0.961 119.643 120.400 0.340 0.000 2.217 143 K HA -0.210 4.106 4.320 -0.006 0.000 0.202 143 K C 1.791 178.532 176.600 0.235 0.000 1.051 143 K CA 1.339 57.767 56.287 0.236 0.000 0.952 143 K CB -0.431 32.190 32.500 0.202 0.000 0.736 143 K HN 0.412 nan 8.250 nan 0.000 0.453 144 W N 1.475 122.822 121.300 0.078 0.000 2.388 144 W HA -0.154 4.502 4.660 -0.005 0.000 0.294 144 W C 1.836 178.389 176.519 0.056 0.000 1.212 144 W CA 1.678 59.055 57.345 0.054 0.000 1.271 144 W CB -0.084 29.395 29.460 0.032 0.000 1.126 144 W HN -0.011 nan 8.180 nan 0.000 0.535 145 A N -0.913 121.876 122.820 -0.052 0.000 2.030 145 A HA 0.169 4.485 4.320 -0.006 0.000 0.215 145 A C 0.566 178.062 177.584 -0.146 0.000 1.164 145 A CA 1.021 52.876 52.037 -0.302 0.000 0.697 145 A CB -0.644 18.324 19.000 -0.053 0.000 0.827 145 A HN 0.256 nan 8.150 nan 0.000 0.457 146 C N 0.217 119.508 119.300 -0.015 0.000 2.686 146 C HA 0.517 4.973 4.460 -0.006 0.000 0.318 146 C C 0.213 175.215 174.990 0.021 0.000 1.160 146 C CA -0.237 58.785 59.018 0.005 0.000 1.396 146 C CB 1.347 29.113 27.740 0.044 0.000 1.924 146 C HN 0.598 nan 8.230 nan 0.000 0.471 147 D N 2.638 123.041 120.400 0.005 0.000 2.355 147 D HA 0.109 4.746 4.640 -0.006 0.000 0.218 147 D C 0.056 176.365 176.300 0.015 0.000 1.004 147 D CA 0.407 54.413 54.000 0.011 0.000 0.880 147 D CB 0.114 40.915 40.800 0.002 0.000 0.911 147 D HN 0.322 nan 8.370 nan 0.000 0.528 148 L N 0.776 122.008 121.223 0.014 0.000 2.568 148 L HA 0.410 4.746 4.340 -0.006 0.000 0.262 148 L C -1.743 175.131 176.870 0.007 0.000 0.980 148 L CA -0.835 54.008 54.840 0.006 0.000 0.882 148 L CB 1.971 44.026 42.059 -0.006 0.000 1.198 148 L HN -0.175 nan 8.230 nan 0.000 0.425 149 V N 3.934 123.856 119.914 0.014 0.000 2.531 149 V HA 0.518 4.635 4.120 -0.006 0.000 0.301 149 V C -0.365 175.733 176.094 0.006 0.000 1.034 149 V CA -0.630 61.675 62.300 0.008 0.000 0.865 149 V CB 1.935 33.785 31.823 0.045 0.000 0.995 149 V HN 0.719 nan 8.190 nan 0.000 0.424 150 E N 4.732 124.941 120.200 0.014 0.000 2.113 150 E HA 0.378 4.724 4.350 -0.006 0.000 0.273 150 E C -0.138 176.484 176.600 0.037 0.000 0.924 150 E CA -0.803 55.617 56.400 0.033 0.000 0.764 150 E CB 1.065 30.794 29.700 0.048 0.000 1.104 150 E HN 0.659 nan 8.360 nan 0.000 0.406 151 R N 3.874 124.386 120.500 0.020 0.000 2.288 151 R HA 0.230 4.566 4.340 -0.006 0.000 0.330 151 R C -0.016 176.306 176.300 0.037 0.000 1.069 151 R CA 0.458 56.564 56.100 0.009 0.000 0.941 151 R CB 0.733 31.049 30.300 0.028 0.000 0.998 151 R HN 0.598 nan 8.270 nan 0.000 0.452 152 A N 3.272 126.110 122.820 0.030 0.000 2.115 152 A HA 0.134 4.450 4.320 -0.006 0.000 0.211 152 A C 0.202 177.828 177.584 0.070 0.000 1.169 152 A CA 0.870 52.956 52.037 0.082 0.000 0.787 152 A CB 0.169 19.247 19.000 0.130 0.000 0.858 152 A HN 0.841 nan 8.150 nan 0.000 0.474 153 S N -2.675 113.044 115.700 0.031 0.000 2.669 153 S HA 0.319 4.786 4.470 -0.006 0.000 0.266 153 S C 0.532 175.146 174.600 0.024 0.000 1.149 153 S CA 0.104 58.334 58.200 0.050 0.000 0.842 153 S CB -0.235 63.002 63.200 0.062 0.000 1.160 153 S HN 0.322 nan 8.310 nan 0.000 0.487 154 I N 1.244 121.854 120.570 0.066 0.000 2.335 154 I HA -0.132 4.034 4.170 -0.006 0.000 0.251 154 I C 1.083 177.161 176.117 -0.066 0.000 1.129 154 I CA 2.438 63.799 61.300 0.101 0.000 1.402 154 I CB -0.096 38.068 38.000 0.274 0.000 1.069 154 I HN 0.825 nan 8.210 nan 0.000 0.424 155 D N -0.624 119.670 120.400 -0.176 0.000 2.563 155 D HA 0.114 4.751 4.640 -0.006 0.000 0.237 155 D C -0.116 175.985 176.300 -0.331 0.000 1.282 155 D CA -0.180 53.546 54.000 -0.457 0.000 0.816 155 D CB 0.030 40.453 40.800 -0.628 0.000 1.066 155 D HN 0.323 nan 8.370 nan 0.000 0.501 156 E N 0.083 120.131 120.200 -0.254 0.000 2.248 156 E HA 0.528 4.875 4.350 -0.006 0.000 0.267 156 E C -0.682 175.689 176.600 -0.382 0.000 0.877 156 E CA -1.182 54.995 56.400 -0.371 0.000 0.759 156 E CB 3.020 32.578 29.700 -0.237 0.000 1.182 156 E HN 0.119 nan 8.360 nan 0.000 0.418 157 V N -0.769 118.784 119.914 -0.602 0.000 3.007 157 V HA 0.649 4.765 4.120 -0.006 0.000 0.311 157 V C -1.109 174.621 176.094 -0.606 0.000 1.120 157 V CA -0.973 61.017 62.300 -0.515 0.000 0.980 157 V CB 1.242 32.667 31.823 -0.663 0.000 1.033 157 V HN 0.508 nan 8.190 nan 0.000 0.429 158 F N 2.404 122.224 119.950 -0.217 0.000 2.450 158 F HA 0.784 5.307 4.527 -0.006 0.000 0.332 158 F C 0.011 175.701 175.800 -0.183 0.000 1.093 158 F CA -0.708 57.200 58.000 -0.152 0.000 1.003 158 F CB 1.880 40.819 39.000 -0.102 0.000 1.151 158 F HN 0.338 nan 8.300 nan 0.000 0.474 159 L N 2.192 123.431 121.223 0.027 0.000 2.346 159 L HA 0.403 4.739 4.340 -0.006 0.000 0.276 159 L C -1.046 175.839 176.870 0.024 0.000 1.006 159 L CA -0.948 53.886 54.840 -0.010 0.000 0.817 159 L CB 1.880 43.910 42.059 -0.048 0.000 1.272 159 L HN 0.464 nan 8.230 nan 0.000 0.421 160 D N 3.197 123.603 120.400 0.010 0.000 2.396 160 D HA 0.255 4.891 4.640 -0.006 0.000 0.225 160 D C 0.420 176.721 176.300 0.003 0.000 1.121 160 D CA -0.176 53.828 54.000 0.006 0.000 0.853 160 D CB 1.168 41.969 40.800 0.002 0.000 1.043 160 D HN 0.415 nan 8.370 nan 0.000 0.500 161 L N 3.241 124.465 121.223 0.001 0.000 2.612 161 L HA 0.238 4.574 4.340 -0.006 0.000 0.230 161 L C 2.234 179.101 176.870 -0.005 0.000 1.140 161 L CA -0.059 54.778 54.840 -0.004 0.000 0.896 161 L CB 0.088 42.143 42.059 -0.008 0.000 1.065 161 L HN 0.514 nan 8.230 nan 0.000 0.447 162 G N 0.688 109.485 108.800 -0.005 0.000 2.476 162 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.218 162 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.218 162 G C 1.709 176.625 174.900 0.025 0.000 1.164 162 G CA 0.598 45.695 45.100 -0.005 0.000 0.768 162 G HN 0.239 nan 8.290 nan 0.000 0.560 163 R N 0.170 120.682 120.500 0.020 0.000 2.075 163 R HA 0.129 4.465 4.340 -0.006 0.000 0.232 163 R C 2.630 178.982 176.300 0.087 0.000 1.126 163 R CA 0.768 56.902 56.100 0.057 0.000 0.963 163 R CB -0.637 29.681 30.300 0.030 0.000 0.858 163 R HN 0.499 nan 8.270 nan 0.000 0.435 164 I N -0.673 119.916 120.570 0.033 0.000 2.226 164 I HA -0.344 3.823 4.170 -0.006 0.000 0.245 164 I C 2.006 178.119 176.117 -0.006 0.000 1.100 164 I CA 1.112 62.417 61.300 0.008 0.000 1.374 164 I CB -0.307 37.678 38.000 -0.025 0.000 1.057 164 I HN 0.167 nan 8.210 nan 0.000 0.413 165 C N 0.237 119.530 119.300 -0.013 0.000 2.446 165 C HA -0.186 4.271 4.460 -0.006 0.000 0.277 165 C C 2.749 177.702 174.990 -0.063 0.000 1.275 165 C CA 0.447 59.431 59.018 -0.056 0.000 1.727 165 C CB -1.042 26.666 27.740 -0.052 0.000 2.010 165 C HN 0.525 nan 8.230 nan 0.000 0.486 166 F N 2.643 122.510 119.950 -0.138 0.000 2.102 166 F HA -0.126 4.397 4.527 -0.006 0.000 0.298 166 F C 2.190 177.874 175.800 -0.193 0.000 1.105 166 F CA 1.839 59.721 58.000 -0.195 0.000 1.239 166 F CB -0.485 38.417 39.000 -0.164 0.000 0.991 166 F HN 0.187 nan 8.300 nan 0.000 0.474 167 N N 0.259 119.025 118.700 0.110 0.000 2.166 167 N HA -0.211 4.525 4.740 -0.006 0.000 0.186 167 N C 1.970 177.477 175.510 -0.005 0.000 1.019 167 N CA 1.630 54.793 53.050 0.189 0.000 0.856 167 N CB -0.555 38.102 38.487 0.282 0.000 0.993 167 N HN 0.418 nan 8.380 nan 0.000 0.426 168 M N 0.106 119.653 119.600 -0.088 0.000 2.099 168 M HA -0.098 4.378 4.480 -0.006 0.000 0.262 168 M C 1.985 178.147 176.300 -0.231 0.000 1.067 168 M CA 1.128 56.346 55.300 -0.138 0.000 1.124 168 M CB -0.070 32.422 32.600 -0.181 0.000 1.353 168 M HN 0.089 nan 8.290 nan 0.000 0.410 169 L N 0.317 121.339 121.223 -0.335 0.000 2.043 169 L HA -0.251 4.085 4.340 -0.006 0.000 0.212 169 L C 2.065 178.626 176.870 -0.515 0.000 1.075 169 L CA 1.773 56.373 54.840 -0.402 0.000 0.752 169 L CB -0.241 41.529 42.059 -0.482 0.000 0.891 169 L HN 0.377 nan 8.230 nan 0.000 0.432 170 M N -2.610 116.499 119.600 -0.819 0.000 2.534 170 M HA 0.104 4.581 4.480 -0.006 0.000 0.263 170 M C 1.510 177.363 176.300 -0.745 0.000 1.152 170 M CA 1.177 55.852 55.300 -1.041 0.000 1.145 170 M CB -0.352 31.096 32.600 -1.919 0.000 1.333 170 M HN 0.226 nan 8.290 nan 0.000 0.477 171 F N -1.087 118.788 119.950 -0.126 0.000 2.834 171 F HA 0.195 4.718 4.527 -0.006 0.000 0.332 171 F C 0.664 176.454 175.800 -0.016 0.000 1.056 171 F CA -0.885 57.098 58.000 -0.029 0.000 1.178 171 F CB 0.598 39.599 39.000 0.002 0.000 1.037 171 F HN -0.066 nan 8.300 nan 0.000 0.580 172 D N 1.369 121.831 120.400 0.103 0.000 2.338 172 D HA 0.028 4.664 4.640 -0.006 0.000 0.255 172 D C 0.319 176.671 176.300 0.086 0.000 1.237 172 D CA 0.426 54.477 54.000 0.086 0.000 0.883 172 D CB 0.407 41.230 40.800 0.039 0.000 1.087 172 D HN 0.051 nan 8.370 nan 0.000 0.485 173 N N 2.823 121.578 118.700 0.092 0.000 2.230 173 N HA 0.035 4.771 4.740 -0.006 0.000 0.202 173 N C 0.475 176.027 175.510 0.070 0.000 1.119 173 N CA 0.079 53.176 53.050 0.077 0.000 0.851 173 N CB 0.680 39.211 38.487 0.073 0.000 0.990 173 N HN 0.603 nan 8.380 nan 0.000 0.497 174 E N -0.908 119.342 120.200 0.085 0.000 2.465 174 E HA 0.022 4.368 4.350 -0.006 0.000 0.209 174 E C -0.353 176.291 176.600 0.074 0.000 0.951 174 E CA -0.312 56.127 56.400 0.066 0.000 0.997 174 E CB 0.516 30.249 29.700 0.054 0.000 1.025 174 E HN 0.184 nan 8.360 nan 0.000 0.500 175 Y N 3.210 123.508 120.300 -0.003 0.000 2.632 175 Y HA -0.066 4.480 4.550 -0.006 0.000 0.329 175 Y C 0.057 175.948 175.900 -0.015 0.000 1.174 175 Y CA 0.479 58.572 58.100 -0.012 0.000 1.469 175 Y CB 0.329 38.776 38.460 -0.022 0.000 1.242 175 Y HN -0.140 nan 8.280 nan 0.000 0.540 176 E N 5.862 125.704 120.200 -0.597 0.000 2.175 176 E HA 0.132 4.478 4.350 -0.006 0.000 0.278 176 E C -0.242 176.071 176.600 -0.479 0.000 0.969 176 E CA -0.601 55.566 56.400 -0.388 0.000 0.796 176 E CB 1.556 31.093 29.700 -0.272 0.000 1.104 176 E HN 0.624 nan 8.360 nan 0.000 0.395 177 L N 1.628 122.742 121.223 -0.182 0.000 2.130 177 L HA 0.038 4.374 4.340 -0.006 0.000 0.200 177 L C 1.357 178.173 176.870 -0.090 0.000 1.075 177 L CA 1.418 56.205 54.840 -0.089 0.000 0.768 177 L CB -0.487 41.567 42.059 -0.007 0.000 0.933 177 L HN 0.653 nan 8.230 nan 0.000 0.451 178 T N -5.263 109.246 114.554 -0.076 0.000 2.858 178 T HA 0.510 4.857 4.350 -0.006 0.000 0.285 178 T C 1.041 175.703 174.700 -0.064 0.000 1.052 178 T CA -0.168 61.896 62.100 -0.061 0.000 1.009 178 T CB 1.196 70.042 68.868 -0.038 0.000 1.241 178 T HN 0.079 nan 8.240 nan 0.000 0.542 179 G N -0.463 108.307 108.800 -0.050 0.000 2.498 179 G HA2 0.001 3.957 3.960 -0.006 0.000 0.219 179 G HA3 0.001 3.957 3.960 -0.006 0.000 0.219 179 G C 0.500 175.380 174.900 -0.034 0.000 1.119 179 G CA 0.708 45.782 45.100 -0.043 0.000 0.766 179 G HN 0.835 nan 8.290 nan 0.000 0.552 180 D N -1.407 118.976 120.400 -0.029 0.000 2.398 180 D HA 0.290 4.926 4.640 -0.006 0.000 0.210 180 D C -0.361 175.927 176.300 -0.019 0.000 1.094 180 D CA -0.220 53.768 54.000 -0.021 0.000 0.839 180 D CB 1.038 41.829 40.800 -0.015 0.000 0.963 180 D HN 0.175 nan 8.370 nan 0.000 0.506 181 L N 0.751 121.958 121.223 -0.026 0.000 2.482 181 L HA 0.365 4.701 4.340 -0.006 0.000 0.269 181 L C -1.282 175.574 176.870 -0.024 0.000 0.967 181 L CA -0.607 54.222 54.840 -0.019 0.000 0.851 181 L CB 1.358 43.407 42.059 -0.017 0.000 1.242 181 L HN -0.321 nan 8.230 nan 0.000 0.404 182 K N 3.103 123.498 120.400 -0.009 0.000 2.098 182 K HA 0.259 4.575 4.320 -0.006 0.000 0.261 182 K C 0.731 177.353 176.600 0.036 0.000 0.987 182 K CA -0.738 55.551 56.287 0.003 0.000 0.916 182 K CB 1.886 34.394 32.500 0.013 0.000 1.039 182 K HN 0.625 nan 8.250 nan 0.000 0.455 183 L N 3.846 125.121 121.223 0.086 0.000 2.043 183 L HA -0.252 4.084 4.340 -0.006 0.000 0.212 183 L C 2.231 179.132 176.870 0.053 0.000 1.075 183 L CA 1.989 56.891 54.840 0.103 0.000 0.752 183 L CB -0.464 41.706 42.059 0.185 0.000 0.891 183 L HN 0.674 nan 8.230 nan 0.000 0.432 184 K N -1.842 118.588 120.400 0.050 0.000 2.147 184 K HA -0.165 4.151 4.320 -0.006 0.000 0.205 184 K C 1.383 178.003 176.600 0.034 0.000 1.049 184 K CA 1.731 58.039 56.287 0.036 0.000 0.936 184 K CB -0.488 32.038 32.500 0.044 0.000 0.722 184 K HN 0.357 nan 8.250 nan 0.000 0.446 185 D N 1.220 121.639 120.400 0.032 0.000 2.216 185 D HA 0.026 4.662 4.640 -0.006 0.000 0.208 185 D C 2.091 178.408 176.300 0.028 0.000 0.960 185 D CA 1.173 55.190 54.000 0.029 0.000 0.861 185 D CB -0.067 40.746 40.800 0.021 0.000 0.985 185 D HN 0.361 nan 8.370 nan 0.000 0.493 186 A N 0.991 123.826 122.820 0.025 0.000 1.940 186 A HA -0.101 4.215 4.320 -0.006 0.000 0.219 186 A C 1.942 179.549 177.584 0.039 0.000 1.176 186 A CA 0.944 52.994 52.037 0.021 0.000 0.631 186 A CB -0.564 18.442 19.000 0.011 0.000 0.814 186 A HN 0.221 nan 8.150 nan 0.000 0.446 187 L N 0.818 122.070 121.223 0.049 0.000 2.912 187 L HA 0.066 4.402 4.340 -0.006 0.000 0.240 187 L C 2.028 178.936 176.870 0.064 0.000 1.262 187 L CA 0.434 55.320 54.840 0.076 0.000 1.058 187 L CB -0.057 42.031 42.059 0.047 0.000 1.383 187 L HN 0.537 nan 8.230 nan 0.000 0.512 188 S N -0.733 115.004 115.700 0.061 0.000 2.383 188 S HA -0.238 4.228 4.470 -0.006 0.000 0.229 188 S C 1.762 176.411 174.600 0.080 0.000 1.030 188 S CA 1.537 59.774 58.200 0.061 0.000 1.002 188 S CB -0.314 62.918 63.200 0.053 0.000 0.829 188 S HN 0.631 nan 8.310 nan 0.000 0.467 189 N N 1.661 120.420 118.700 0.099 0.000 2.080 189 N HA -0.077 4.659 4.740 -0.006 0.000 0.189 189 N C 1.883 177.477 175.510 0.141 0.000 1.036 189 N CA 1.697 54.820 53.050 0.121 0.000 0.846 189 N CB -0.386 38.182 38.487 0.135 0.000 1.015 189 N HN 0.575 nan 8.380 nan 0.000 0.423 190 I N 0.919 121.561 120.570 0.120 0.000 2.315 190 I HA -0.173 3.993 4.170 -0.006 0.000 0.248 190 I C 2.428 178.610 176.117 0.109 0.000 1.117 190 I CA 0.774 62.107 61.300 0.054 0.000 1.404 190 I CB -0.030 37.826 38.000 -0.240 0.000 1.071 190 I HN 0.152 nan 8.210 nan 0.000 0.419 191 R N 0.235 120.774 120.500 0.063 0.000 2.092 191 R HA -0.202 4.134 4.340 -0.006 0.000 0.231 191 R C 2.162 178.556 176.300 0.157 0.000 1.119 191 R CA 1.522 57.675 56.100 0.089 0.000 0.970 191 R CB -0.352 29.965 30.300 0.029 0.000 0.864 191 R HN 0.488 nan 8.270 nan 0.000 0.440 192 E N 0.963 121.240 120.200 0.129 0.000 2.058 192 E HA -0.208 4.138 4.350 -0.006 0.000 0.194 192 E C 1.907 178.589 176.600 0.136 0.000 0.997 192 E CA 1.334 57.803 56.400 0.116 0.000 0.801 192 E CB -0.030 29.728 29.700 0.096 0.000 0.746 192 E HN 0.344 nan 8.360 nan 0.000 0.450 193 A N 0.443 123.381 122.820 0.197 0.000 1.898 193 A HA -0.154 4.163 4.320 -0.006 0.000 0.216 193 A C 1.997 179.706 177.584 0.209 0.000 1.181 193 A CA 1.272 53.440 52.037 0.218 0.000 0.620 193 A CB -0.827 18.401 19.000 0.381 0.000 0.819 193 A HN 0.509 nan 8.150 nan 0.000 0.442 194 F N 0.769 120.798 119.950 0.132 0.000 2.113 194 F HA -0.116 4.407 4.527 -0.006 0.000 0.297 194 F C 1.951 177.836 175.800 0.143 0.000 1.103 194 F CA 1.287 59.350 58.000 0.106 0.000 1.248 194 F CB -0.118 38.933 39.000 0.084 0.000 0.999 194 F HN 0.124 nan 8.300 nan 0.000 0.475 195 I N 0.691 121.268 120.570 0.012 0.000 2.252 195 I HA -0.163 4.003 4.170 -0.006 0.000 0.245 195 I C 2.807 178.873 176.117 -0.086 0.000 1.102 195 I CA 1.468 62.725 61.300 -0.072 0.000 1.385 195 I CB -2.314 35.723 38.000 0.061 0.000 1.064 195 I HN 0.292 nan 8.210 nan 0.000 0.414 196 G N 0.311 109.094 108.800 -0.029 0.000 2.450 196 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.220 196 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.220 196 G C 1.481 176.315 174.900 -0.109 0.000 1.130 196 G CA 1.017 46.091 45.100 -0.043 0.000 0.760 196 G HN 0.598 nan 8.290 nan 0.000 0.557 197 G N 0.563 109.278 108.800 -0.142 0.000 2.153 197 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.252 197 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.252 197 G C 0.823 175.440 174.900 -0.471 0.000 0.994 197 G CA 0.786 45.697 45.100 -0.315 0.000 0.698 197 G HN 0.954 nan 8.290 nan 0.000 0.521 198 N N -0.129 118.388 118.700 -0.304 0.000 2.251 198 N HA 0.192 4.928 4.740 -0.006 0.000 0.217 198 N C 0.525 175.864 175.510 -0.284 0.000 1.124 198 N CA -0.040 52.848 53.050 -0.270 0.000 0.843 198 N CB -0.266 38.145 38.487 -0.127 0.000 1.024 198 N HN 0.657 nan 8.380 nan 0.000 0.501 199 Y N -0.897 119.172 120.300 -0.386 0.000 2.316 199 Y HA 0.540 5.086 4.550 -0.006 0.000 0.324 199 Y C 0.122 175.811 175.900 -0.351 0.000 1.267 199 Y CA -1.469 56.320 58.100 -0.519 0.000 1.311 199 Y CB 0.502 38.160 38.460 -1.336 0.000 1.267 199 Y HN -0.190 nan 8.280 nan 0.000 0.516 200 D N 2.114 122.477 120.400 -0.062 0.000 2.232 200 D HA 0.079 4.716 4.640 -0.006 0.000 0.242 200 D C 0.550 176.945 176.300 0.158 0.000 1.093 200 D CA -0.394 53.609 54.000 0.005 0.000 0.845 200 D CB 1.526 42.351 40.800 0.041 0.000 1.124 200 D HN 0.771 nan 8.370 nan 0.000 0.467 201 I N 4.232 124.898 120.570 0.160 0.000 2.423 201 I HA -0.223 3.943 4.170 -0.006 0.000 0.254 201 I C 1.301 177.543 176.117 0.209 0.000 1.151 201 I CA 1.433 62.884 61.300 0.251 0.000 1.421 201 I CB -0.152 37.949 38.000 0.168 0.000 1.079 201 I HN 0.430 nan 8.210 nan 0.000 0.431 202 N N -0.970 117.815 118.700 0.143 0.000 2.398 202 N HA 0.073 4.809 4.740 -0.006 0.000 0.188 202 N C 0.267 175.855 175.510 0.130 0.000 1.122 202 N CA -0.088 53.026 53.050 0.105 0.000 0.866 202 N CB 0.176 38.709 38.487 0.076 0.000 0.970 202 N HN 0.124 nan 8.380 nan 0.000 0.462 203 S N 0.432 116.261 115.700 0.214 0.000 2.580 203 S HA 0.080 4.546 4.470 -0.006 0.000 0.274 203 S C -0.052 174.698 174.600 0.250 0.000 1.329 203 S CA -0.448 57.918 58.200 0.277 0.000 1.036 203 S CB 0.464 63.866 63.200 0.337 0.000 0.919 203 S HN 0.232 nan 8.310 nan 0.000 0.515 204 H N 1.550 120.720 119.070 0.166 0.000 2.790 204 H HA 0.154 4.706 4.556 -0.006 0.000 0.358 204 H C 0.289 175.661 175.328 0.074 0.000 1.103 204 H CA -0.041 56.068 56.048 0.101 0.000 1.426 204 H CB 0.399 30.204 29.762 0.072 0.000 1.424 204 H HN 0.394 nan 8.280 nan 0.000 0.599 205 L N 4.246 125.453 121.223 -0.026 0.000 2.473 205 L HA 0.073 4.410 4.340 -0.006 0.000 0.268 205 L C -1.716 175.236 176.870 0.137 0.000 1.215 205 L CA -1.695 53.025 54.840 -0.201 0.000 0.823 205 L CB -0.027 41.737 42.059 -0.491 0.000 1.099 205 L HN 0.423 nan 8.230 nan 0.000 0.483 206 P HA 0.078 nan 4.420 nan 0.000 0.272 206 P C -0.546 176.949 177.300 0.326 0.000 1.240 206 P CA -0.418 62.831 63.100 0.248 0.000 0.791 206 P CB 0.549 32.390 31.700 0.235 0.000 0.978 207 L N 1.524 122.860 121.223 0.188 0.000 2.514 207 L HA 0.030 4.366 4.340 -0.006 0.000 0.280 207 L C 1.331 178.202 176.870 0.001 0.000 1.223 207 L CA -0.288 54.601 54.840 0.081 0.000 0.864 207 L CB -0.441 41.636 42.059 0.030 0.000 1.118 207 L HN 0.352 nan 8.230 nan 0.000 0.494 208 I N 1.705 122.092 120.570 -0.304 0.000 2.932 208 I HA 0.120 4.286 4.170 -0.006 0.000 0.295 208 I C -1.928 174.031 176.117 -0.263 0.000 1.227 208 I CA -1.435 59.501 61.300 -0.607 0.000 1.429 208 I CB -0.392 37.058 38.000 -0.916 0.000 1.339 208 I HN 0.392 nan 8.210 nan 0.000 0.589 209 P HA 0.125 nan 4.420 nan 0.000 0.275 209 P C 0.015 177.247 177.300 -0.114 0.000 1.228 209 P CA -0.203 62.845 63.100 -0.088 0.000 0.786 209 P CB 0.944 32.629 31.700 -0.024 0.000 0.927 210 E N 2.038 122.196 120.200 -0.070 0.000 2.160 210 E HA -0.178 4.168 4.350 -0.006 0.000 0.195 210 E C 1.481 178.043 176.600 -0.063 0.000 0.991 210 E CA 1.429 57.790 56.400 -0.066 0.000 0.810 210 E CB -0.188 29.488 29.700 -0.040 0.000 0.742 210 E HN 0.558 nan 8.360 nan 0.000 0.466 211 K N 0.275 120.646 120.400 -0.049 0.000 2.209 211 K HA -0.108 4.208 4.320 -0.006 0.000 0.204 211 K C 1.994 178.562 176.600 -0.053 0.000 1.048 211 K CA 0.510 56.774 56.287 -0.038 0.000 0.940 211 K CB -0.128 32.361 32.500 -0.018 0.000 0.729 211 K HN 0.029 nan 8.250 nan 0.000 0.451 212 I N 1.804 122.322 120.570 -0.088 0.000 3.001 212 I HA -0.150 4.017 4.170 -0.006 0.000 0.268 212 I C 1.176 177.222 176.117 -0.118 0.000 1.267 212 I CA 1.185 62.420 61.300 -0.109 0.000 1.472 212 I CB -0.033 37.862 38.000 -0.174 0.000 1.089 212 I HN -0.032 nan 8.210 nan 0.000 0.468 213 K N -0.142 120.195 120.400 -0.105 0.000 2.442 213 K HA -0.047 4.269 4.320 -0.006 0.000 0.198 213 K C 1.866 178.434 176.600 -0.054 0.000 1.042 213 K CA 1.174 57.411 56.287 -0.083 0.000 0.958 213 K CB -0.215 32.244 32.500 -0.068 0.000 0.766 213 K HN 0.470 nan 8.250 nan 0.000 0.474 214 S N 0.499 116.172 115.700 -0.046 0.000 2.603 214 S HA 0.023 4.489 4.470 -0.006 0.000 0.220 214 S C 0.600 175.184 174.600 -0.026 0.000 0.967 214 S CA -0.409 57.774 58.200 -0.029 0.000 0.920 214 S CB -0.232 62.954 63.200 -0.024 0.000 0.773 214 S HN 0.130 nan 8.310 nan 0.000 0.529 215 L N 2.841 124.035 121.223 -0.049 0.000 2.453 215 L HA 0.353 4.689 4.340 -0.006 0.000 0.272 215 L C -0.226 176.587 176.870 -0.095 0.000 1.182 215 L CA 0.316 55.123 54.840 -0.056 0.000 0.858 215 L CB 0.310 42.295 42.059 -0.123 0.000 1.120 215 L HN 0.087 nan 8.230 nan 0.000 0.474 216 K N 4.680 125.048 120.400 -0.053 0.000 2.123 216 K HA 0.394 4.710 4.320 -0.006 0.000 0.259 216 K C -0.895 175.646 176.600 -0.099 0.000 0.960 216 K CA -0.521 55.752 56.287 -0.023 0.000 0.872 216 K CB 1.117 33.645 32.500 0.046 0.000 1.079 216 K HN 0.338 nan 8.250 nan 0.000 0.440 217 F N 1.356 121.313 119.950 0.012 0.000 2.399 217 F HA 0.087 4.610 4.527 -0.006 0.000 0.342 217 F C 0.843 176.654 175.800 0.019 0.000 1.106 217 F CA -0.211 57.792 58.000 0.007 0.000 1.196 217 F CB 0.874 39.871 39.000 -0.004 0.000 1.163 217 F HN 0.430 nan 8.300 nan 0.000 0.547 218 E N 1.953 122.276 120.200 0.205 0.000 2.109 218 E HA 0.582 4.928 4.350 -0.006 0.000 0.278 218 E C 0.048 176.727 176.600 0.130 0.000 0.954 218 E CA -0.007 56.475 56.400 0.136 0.000 0.779 218 E CB 0.713 30.472 29.700 0.098 0.000 1.093 218 E HN 0.790 nan 8.360 nan 0.000 0.401 219 G N 3.864 112.725 108.800 0.102 0.000 2.331 219 G HA2 -0.093 3.863 3.960 -0.006 0.000 0.479 219 G HA3 -0.093 3.863 3.960 -0.006 0.000 0.479 219 G C -1.382 173.550 174.900 0.054 0.000 1.262 219 G CA -0.617 44.527 45.100 0.074 0.000 1.029 219 G HN 0.501 nan 8.290 nan 0.000 0.487 220 D N 0.882 121.306 120.400 0.040 0.000 2.396 220 D HA 0.421 5.057 4.640 -0.006 0.000 0.225 220 D C 0.255 176.538 176.300 -0.027 0.000 1.121 220 D CA -0.040 53.976 54.000 0.027 0.000 0.853 220 D CB 1.775 42.621 40.800 0.077 0.000 1.043 220 D HN 0.326 nan 8.370 nan 0.000 0.500 221 V N 3.914 123.770 119.914 -0.097 0.000 2.427 221 V HA 0.051 4.167 4.120 -0.006 0.000 0.268 221 V C 0.352 176.369 176.094 -0.128 0.000 1.046 221 V CA -0.670 61.502 62.300 -0.212 0.000 0.970 221 V CB 0.292 31.879 31.823 -0.392 0.000 1.001 221 V HN 0.360 nan 8.190 nan 0.000 0.476 222 F N 6.043 125.853 119.950 -0.234 0.000 2.494 222 F HA 0.337 4.860 4.527 -0.006 0.000 0.369 222 F C 0.677 176.397 175.800 -0.134 0.000 1.098 222 F CA 0.380 58.269 58.000 -0.185 0.000 1.154 222 F CB 0.116 38.957 39.000 -0.265 0.000 1.103 222 F HN 0.590 nan 8.300 nan 0.000 0.549 223 N N 7.570 125.931 118.700 -0.565 0.000 2.679 223 N HA 0.212 4.948 4.740 -0.006 0.000 0.240 223 N C -2.084 173.223 175.510 -0.338 0.000 1.537 223 N CA -1.056 51.794 53.050 -0.334 0.000 0.793 223 N CB 0.431 38.800 38.487 -0.197 0.000 1.391 223 N HN 0.246 nan 8.380 nan 0.000 0.524 224 P HA -0.038 nan 4.420 nan 0.000 0.220 224 P C 0.345 177.560 177.300 -0.141 0.000 1.148 224 P CA 1.071 64.001 63.100 -0.284 0.000 0.803 224 P CB 0.541 32.076 31.700 -0.275 0.000 0.782 225 E N -0.607 119.530 120.200 -0.105 0.000 2.489 225 E HA 0.141 4.488 4.350 -0.006 0.000 0.193 225 E C 1.273 177.842 176.600 -0.053 0.000 1.057 225 E CA 0.457 56.824 56.400 -0.055 0.000 0.866 225 E CB -0.710 28.976 29.700 -0.024 0.000 0.916 225 E HN 0.290 nan 8.360 nan 0.000 0.500 226 G N 2.854 111.610 108.800 -0.073 0.000 2.323 226 G HA2 -0.356 3.600 3.960 -0.006 0.000 0.292 226 G HA3 -0.356 3.600 3.960 -0.006 0.000 0.292 226 G C 0.038 174.914 174.900 -0.041 0.000 1.040 226 G CA 0.309 45.374 45.100 -0.058 0.000 0.942 226 G HN 0.189 nan 8.290 nan 0.000 0.506 227 R N -0.063 120.412 120.500 -0.041 0.000 2.694 227 R HA 0.241 4.578 4.340 -0.006 0.000 0.268 227 R C -0.013 176.275 176.300 -0.019 0.000 1.061 227 R CA -0.618 55.467 56.100 -0.024 0.000 1.133 227 R CB 0.441 30.731 30.300 -0.017 0.000 1.020 227 R HN 0.224 nan 8.270 nan 0.000 0.475 228 D N 1.958 122.353 120.400 -0.008 0.000 2.533 228 D HA -0.067 4.569 4.640 -0.006 0.000 0.236 228 D C 1.217 177.531 176.300 0.023 0.000 1.137 228 D CA 0.369 54.370 54.000 0.002 0.000 0.867 228 D CB 0.693 41.491 40.800 -0.003 0.000 1.170 228 D HN 0.384 nan 8.370 nan 0.000 0.474 229 L N 2.102 123.357 121.223 0.053 0.000 2.072 229 L HA 0.033 4.369 4.340 -0.006 0.000 0.205 229 L C 0.985 177.989 176.870 0.224 0.000 1.079 229 L CA 0.901 55.825 54.840 0.140 0.000 0.752 229 L CB -0.017 42.174 42.059 0.221 0.000 0.906 229 L HN 0.336 nan 8.230 nan 0.000 0.436 230 I N -0.257 120.379 120.570 0.110 0.000 2.420 230 I HA 0.111 4.277 4.170 -0.006 0.000 0.282 230 I C 0.495 176.590 176.117 -0.037 0.000 1.019 230 I CA -0.007 61.314 61.300 0.034 0.000 1.130 230 I CB 1.546 39.516 38.000 -0.051 0.000 1.262 230 I HN 0.048 nan 8.210 nan 0.000 0.454 231 T N -0.618 113.915 114.554 -0.034 0.000 2.986 231 T HA 0.260 4.606 4.350 -0.006 0.000 0.264 231 T C 0.159 174.803 174.700 -0.094 0.000 0.964 231 T CA -0.035 62.029 62.100 -0.060 0.000 0.895 231 T CB 0.654 69.510 68.868 -0.020 0.000 1.163 231 T HN 0.429 nan 8.240 nan 0.000 0.517 232 D N -1.504 118.841 120.400 -0.092 0.000 2.692 232 D HA 0.326 4.962 4.640 -0.006 0.000 0.303 232 D C -0.746 175.474 176.300 -0.134 0.000 1.278 232 D CA -0.856 53.089 54.000 -0.093 0.000 0.852 232 D CB 0.512 41.420 40.800 0.180 0.000 1.375 232 D HN 0.039 nan 8.370 nan 0.000 0.453 233 W N 0.621 121.952 121.300 0.053 0.000 2.465 233 W HA -0.071 4.585 4.660 -0.006 0.000 0.268 233 W C 1.905 178.272 176.519 -0.252 0.000 1.242 233 W CA 0.922 58.192 57.345 -0.125 0.000 1.248 233 W CB -0.004 29.353 29.460 -0.172 0.000 1.118 233 W HN 0.441 nan 8.180 nan 0.000 0.587 234 D N -0.048 120.261 120.400 -0.153 0.000 2.117 234 D HA -0.225 4.411 4.640 -0.006 0.000 0.197 234 D C 1.293 177.564 176.300 -0.047 0.000 0.987 234 D CA 1.813 55.669 54.000 -0.240 0.000 0.829 234 D CB -1.062 39.575 40.800 -0.272 0.000 0.961 234 D HN 0.096 nan 8.370 nan 0.000 0.460 235 D N 0.436 120.850 120.400 0.024 0.000 2.144 235 D HA -0.091 4.545 4.640 -0.006 0.000 0.199 235 D C 2.388 178.647 176.300 -0.069 0.000 0.984 235 D CA 0.689 54.749 54.000 0.100 0.000 0.834 235 D CB -0.149 40.728 40.800 0.130 0.000 0.955 235 D HN 0.178 nan 8.370 nan 0.000 0.465 236 V N 1.765 121.611 119.914 -0.113 0.000 2.261 236 V HA -0.223 3.893 4.120 -0.006 0.000 0.246 236 V C 2.547 178.555 176.094 -0.143 0.000 1.047 236 V CA 1.022 63.230 62.300 -0.154 0.000 1.015 236 V CB -0.268 31.518 31.823 -0.062 0.000 0.642 236 V HN 0.166 nan 8.190 nan 0.000 0.446 237 I N -0.461 120.059 120.570 -0.084 0.000 2.163 237 I HA -0.225 3.941 4.170 -0.006 0.000 0.243 237 I C 2.426 178.490 176.117 -0.089 0.000 1.085 237 I CA 1.719 62.961 61.300 -0.098 0.000 1.347 237 I CB -1.074 36.866 38.000 -0.100 0.000 1.044 237 I HN 0.322 nan 8.210 nan 0.000 0.408 238 L N 1.227 122.426 121.223 -0.040 0.000 2.046 238 L HA -0.120 4.217 4.340 -0.006 0.000 0.208 238 L C 2.579 179.467 176.870 0.030 0.000 1.077 238 L CA 2.099 56.975 54.840 0.059 0.000 0.747 238 L CB -0.801 41.384 42.059 0.210 0.000 0.896 238 L HN 0.194 nan 8.230 nan 0.000 0.432 239 A N -0.753 121.900 122.820 -0.279 0.000 1.898 239 A HA -0.149 4.167 4.320 -0.006 0.000 0.216 239 A C 2.246 179.650 177.584 -0.299 0.000 1.181 239 A CA 1.809 53.464 52.037 -0.636 0.000 0.620 239 A CB -0.819 17.456 19.000 -1.208 0.000 0.819 239 A HN 0.467 nan 8.150 nan 0.000 0.442 240 L N -0.635 120.428 121.223 -0.265 0.000 2.042 240 L HA -0.152 4.184 4.340 -0.006 0.000 0.210 240 L C 2.859 179.635 176.870 -0.157 0.000 1.076 240 L CA 1.194 55.885 54.840 -0.247 0.000 0.749 240 L CB -0.944 40.965 42.059 -0.250 0.000 0.893 240 L HN 0.494 nan 8.230 nan 0.000 0.432 241 G N -0.133 108.608 108.800 -0.098 0.000 2.440 241 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.218 241 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.218 241 G C 1.808 176.702 174.900 -0.011 0.000 1.154 241 G CA 1.118 46.191 45.100 -0.045 0.000 0.767 241 G HN 0.515 nan 8.290 nan 0.000 0.552 242 S N 0.036 115.747 115.700 0.018 0.000 2.382 242 S HA -0.149 4.317 4.470 -0.006 0.000 0.228 242 S C 2.196 176.819 174.600 0.039 0.000 1.027 242 S CA 1.638 59.877 58.200 0.065 0.000 0.991 242 S CB -0.306 62.995 63.200 0.169 0.000 0.823 242 S HN 0.375 nan 8.310 nan 0.000 0.469 243 Q N 0.875 120.673 119.800 -0.004 0.000 2.079 243 Q HA 0.039 4.375 4.340 -0.006 0.000 0.200 243 Q C 2.614 178.618 176.000 0.006 0.000 0.974 243 Q CA 1.369 57.176 55.803 0.006 0.000 0.840 243 Q CB -0.896 27.819 28.738 -0.038 0.000 0.898 243 Q HN 0.566 nan 8.270 nan 0.000 0.430 244 V N 0.353 120.252 119.914 -0.025 0.000 2.295 244 V HA -0.271 3.845 4.120 -0.006 0.000 0.246 244 V C 2.535 178.642 176.094 0.021 0.000 1.049 244 V CA 1.499 63.791 62.300 -0.014 0.000 1.024 244 V CB -0.683 31.117 31.823 -0.038 0.000 0.648 244 V HN 0.358 nan 8.190 nan 0.000 0.447 245 C N -0.172 119.145 119.300 0.029 0.000 2.429 245 C HA -0.137 4.319 4.460 -0.006 0.000 0.277 245 C C 2.851 177.883 174.990 0.070 0.000 1.262 245 C CA 1.368 60.418 59.018 0.054 0.000 1.733 245 C CB -0.775 26.991 27.740 0.045 0.000 2.010 245 C HN 0.578 nan 8.230 nan 0.000 0.483 246 K N 1.484 121.921 120.400 0.062 0.000 2.063 246 K HA -0.080 4.236 4.320 -0.006 0.000 0.208 246 K C 1.967 178.611 176.600 0.074 0.000 1.048 246 K CA 2.114 58.441 56.287 0.067 0.000 0.928 246 K CB -0.974 31.564 32.500 0.064 0.000 0.713 246 K HN 0.422 nan 8.250 nan 0.000 0.442 247 G N 0.704 109.547 108.800 0.070 0.000 2.440 247 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.218 247 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.218 247 G C 1.632 176.594 174.900 0.103 0.000 1.154 247 G CA 1.140 46.287 45.100 0.079 0.000 0.767 247 G HN 0.353 nan 8.290 nan 0.000 0.552 248 I N 0.070 120.706 120.570 0.110 0.000 2.202 248 I HA -0.141 4.025 4.170 -0.006 0.000 0.242 248 I C 3.054 179.264 176.117 0.155 0.000 1.091 248 I CA 0.986 62.381 61.300 0.158 0.000 1.368 248 I CB -0.209 37.905 38.000 0.190 0.000 1.058 248 I HN 0.088 nan 8.210 nan 0.000 0.410 249 R N 0.574 121.161 120.500 0.146 0.000 2.096 249 R HA -0.158 4.178 4.340 -0.006 0.000 0.235 249 R C 1.844 178.195 176.300 0.084 0.000 1.127 249 R CA 1.446 57.624 56.100 0.129 0.000 0.968 249 R CB -0.360 30.008 30.300 0.113 0.000 0.861 249 R HN 0.334 nan 8.270 nan 0.000 0.440 250 D N 0.075 120.521 120.400 0.077 0.000 2.178 250 D HA -0.089 4.547 4.640 -0.006 0.000 0.201 250 D C 1.839 178.169 176.300 0.049 0.000 0.980 250 D CA 1.184 55.219 54.000 0.059 0.000 0.842 250 D CB -0.108 40.728 40.800 0.060 0.000 0.948 250 D HN 0.037 nan 8.370 nan 0.000 0.472 251 S N 0.278 116.021 115.700 0.072 0.000 2.368 251 S HA -0.087 4.379 4.470 -0.006 0.000 0.225 251 S C 2.023 176.611 174.600 -0.021 0.000 1.030 251 S CA 0.378 58.612 58.200 0.056 0.000 0.999 251 S CB 0.034 63.337 63.200 0.171 0.000 0.844 251 S HN 0.221 nan 8.310 nan 0.000 0.459 252 I N 1.837 122.385 120.570 -0.036 0.000 2.163 252 I HA -0.179 3.987 4.170 -0.006 0.000 0.243 252 I C 2.418 178.517 176.117 -0.030 0.000 1.085 252 I CA 1.508 62.766 61.300 -0.070 0.000 1.347 252 I CB -1.013 36.950 38.000 -0.062 0.000 1.044 252 I HN 0.312 nan 8.210 nan 0.000 0.408 253 K N 0.789 121.191 120.400 0.003 0.000 2.057 253 K HA -0.188 4.128 4.320 -0.006 0.000 0.206 253 K C 1.667 178.238 176.600 -0.048 0.000 1.050 253 K CA 1.638 57.921 56.287 -0.006 0.000 0.935 253 K CB 0.073 32.587 32.500 0.023 0.000 0.715 253 K HN 0.180 nan 8.250 nan 0.000 0.439 254 D N 0.333 120.710 120.400 -0.038 0.000 2.149 254 D HA -0.068 4.569 4.640 -0.006 0.000 0.201 254 D C 1.887 178.139 176.300 -0.080 0.000 0.972 254 D CA 1.053 55.025 54.000 -0.047 0.000 0.835 254 D CB 0.074 40.859 40.800 -0.025 0.000 0.966 254 D HN 0.287 nan 8.370 nan 0.000 0.476 255 I N -0.117 120.394 120.570 -0.099 0.000 2.339 255 I HA -0.090 4.076 4.170 -0.006 0.000 0.245 255 I C 2.002 178.028 176.117 -0.153 0.000 1.096 255 I CA 0.700 61.925 61.300 -0.125 0.000 1.408 255 I CB 0.140 38.052 38.000 -0.147 0.000 1.092 255 I HN -0.084 nan 8.210 nan 0.000 0.423 256 L N -0.439 120.667 121.223 -0.194 0.000 2.515 256 L HA 0.333 4.670 4.340 -0.006 0.000 0.223 256 L C 1.564 178.065 176.870 -0.614 0.000 1.079 256 L CA 0.682 55.318 54.840 -0.340 0.000 0.857 256 L CB 0.145 42.051 42.059 -0.256 0.000 1.050 256 L HN 0.459 nan 8.230 nan 0.000 0.476 257 G N -0.522 108.032 108.800 -0.410 0.000 2.176 257 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.232 257 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.232 257 G C -0.018 174.744 174.900 -0.230 0.000 0.986 257 G CA -0.392 44.511 45.100 -0.328 0.000 0.643 257 G HN 0.299 nan 8.290 nan 0.000 0.522 258 Y N 1.899 122.239 120.300 0.066 0.000 2.323 258 Y HA 0.524 5.070 4.550 -0.007 0.000 0.331 258 Y C 1.315 177.258 175.900 0.071 0.000 1.092 258 Y CA -0.259 57.902 58.100 0.101 0.000 1.150 258 Y CB 1.356 39.915 38.460 0.165 0.000 1.200 258 Y HN 0.220 nan 8.280 nan 0.000 0.472 259 T N -0.600 114.098 114.554 0.239 0.000 2.913 259 T HA 0.604 4.950 4.350 -0.006 0.000 0.287 259 T C -0.015 174.754 174.700 0.114 0.000 1.008 259 T CA -0.713 61.461 62.100 0.124 0.000 1.067 259 T CB 1.376 70.271 68.868 0.046 0.000 0.996 259 T HN 0.698 nan 8.240 nan 0.000 0.513 260 T N -0.732 113.862 114.554 0.066 0.000 2.906 260 T HA 0.682 5.028 4.350 -0.006 0.000 0.295 260 T C -0.491 174.212 174.700 0.006 0.000 1.075 260 T CA -0.922 61.205 62.100 0.045 0.000 1.005 260 T CB 1.725 70.639 68.868 0.077 0.000 1.136 260 T HN 0.606 nan 8.240 nan 0.000 0.498 261 S N 0.100 115.796 115.700 -0.006 0.000 2.578 261 S HA 0.797 5.263 4.470 -0.006 0.000 0.301 261 S C -0.772 173.825 174.600 -0.005 0.000 1.091 261 S CA -0.729 57.474 58.200 0.005 0.000 1.032 261 S CB 1.217 64.431 63.200 0.023 0.000 1.064 261 S HN 1.083 nan 8.310 nan 0.000 0.508 262 C N 1.824 121.136 119.300 0.019 0.000 2.880 262 C HA 0.868 5.324 4.460 -0.006 0.000 0.320 262 C C -0.050 174.960 174.990 0.034 0.000 1.176 262 C CA -0.233 58.786 59.018 0.002 0.000 1.390 262 C CB 0.578 28.319 27.740 0.002 0.000 1.846 262 C HN 0.972 nan 8.230 nan 0.000 0.478 263 G N 4.247 113.069 108.800 0.037 0.000 2.530 263 G HA2 0.706 4.662 3.960 -0.006 0.000 0.316 263 G HA3 0.706 4.662 3.960 -0.006 0.000 0.316 263 G C -1.693 173.208 174.900 0.001 0.000 1.298 263 G CA -0.421 44.689 45.100 0.015 0.000 0.948 263 G HN 0.848 nan 8.290 nan 0.000 0.486 264 L N 2.214 123.416 121.223 -0.036 0.000 2.356 264 L HA 0.770 5.106 4.340 -0.006 0.000 0.277 264 L C 0.260 177.094 176.870 -0.060 0.000 0.996 264 L CA -0.461 54.367 54.840 -0.020 0.000 0.822 264 L CB 2.215 44.278 42.059 0.008 0.000 1.256 264 L HN 0.833 nan 8.230 nan 0.000 0.413 265 S N -0.265 115.412 115.700 -0.038 0.000 2.683 265 S HA 0.207 4.673 4.470 -0.006 0.000 0.269 265 S C 0.334 174.918 174.600 -0.027 0.000 1.165 265 S CA 0.007 58.174 58.200 -0.055 0.000 0.840 265 S CB 0.999 64.138 63.200 -0.101 0.000 1.169 265 S HN 0.511 nan 8.310 nan 0.000 0.490 266 S N 0.022 115.705 115.700 -0.029 0.000 2.603 266 S HA 0.323 4.789 4.470 -0.006 0.000 0.220 266 S C 0.752 175.339 174.600 -0.022 0.000 0.967 266 S CA 0.659 58.844 58.200 -0.025 0.000 0.920 266 S CB -1.033 62.154 63.200 -0.021 0.000 0.773 266 S HN 1.628 nan 8.310 nan 0.000 0.529 267 T N -2.022 112.519 114.554 -0.022 0.000 2.916 267 T HA 0.510 4.856 4.350 -0.006 0.000 0.305 267 T C 0.188 174.867 174.700 -0.036 0.000 1.119 267 T CA -1.032 61.046 62.100 -0.035 0.000 1.008 267 T CB 1.907 70.757 68.868 -0.031 0.000 1.129 267 T HN -0.081 nan 8.240 nan 0.000 0.480 268 K N 0.842 121.174 120.400 -0.114 0.000 2.063 268 K HA -0.126 4.190 4.320 -0.006 0.000 0.208 268 K C 2.133 178.721 176.600 -0.020 0.000 1.048 268 K CA 1.509 57.698 56.287 -0.164 0.000 0.928 268 K CB -0.157 31.945 32.500 -0.664 0.000 0.713 268 K HN 0.507 nan 8.250 nan 0.000 0.442 269 N N 0.484 119.161 118.700 -0.039 0.000 2.120 269 N HA -0.131 4.606 4.740 -0.006 0.000 0.188 269 N C 1.844 177.393 175.510 0.064 0.000 1.024 269 N CA 1.165 54.239 53.050 0.041 0.000 0.852 269 N CB -0.019 38.504 38.487 0.061 0.000 1.003 269 N HN -0.029 nan 8.380 nan 0.000 0.424 270 V N 1.008 120.944 119.914 0.037 0.000 2.358 270 V HA -0.221 3.895 4.120 -0.006 0.000 0.246 270 V C 2.569 178.660 176.094 -0.004 0.000 1.047 270 V CA 1.054 63.374 62.300 0.035 0.000 1.035 270 V CB -0.566 31.251 31.823 -0.011 0.000 0.658 270 V HN 0.362 nan 8.190 nan 0.000 0.452 271 C N -0.058 119.250 119.300 0.012 0.000 2.401 271 C HA -0.228 4.228 4.460 -0.006 0.000 0.276 271 C C 2.812 177.811 174.990 0.014 0.000 1.233 271 C CA 1.765 60.806 59.018 0.039 0.000 1.753 271 C CB -0.921 26.911 27.740 0.153 0.000 2.029 271 C HN 0.620 nan 8.230 nan 0.000 0.478 272 K N 0.432 120.779 120.400 -0.089 0.000 2.097 272 K HA -0.075 4.241 4.320 -0.006 0.000 0.205 272 K C 1.884 178.450 176.600 -0.058 0.000 1.050 272 K CA 1.238 57.311 56.287 -0.357 0.000 0.938 272 K CB -0.212 32.044 32.500 -0.407 0.000 0.718 272 K HN 0.465 nan 8.250 nan 0.000 0.442 273 L N 0.258 121.499 121.223 0.030 0.000 2.056 273 L HA -0.113 4.224 4.340 -0.006 0.000 0.207 273 L C 2.619 179.684 176.870 0.326 0.000 1.078 273 L CA 1.207 56.111 54.840 0.106 0.000 0.749 273 L CB -0.590 41.374 42.059 -0.158 0.000 0.901 273 L HN 0.286 nan 8.230 nan 0.000 0.433 274 A N 0.224 123.182 122.820 0.229 0.000 1.969 274 A HA -0.184 4.133 4.320 -0.006 0.000 0.218 274 A C 2.503 180.208 177.584 0.201 0.000 1.169 274 A CA 1.749 53.877 52.037 0.152 0.000 0.635 274 A CB -0.584 18.280 19.000 -0.226 0.000 0.810 274 A HN 0.522 nan 8.150 nan 0.000 0.445 275 S N -0.213 115.590 115.700 0.172 0.000 2.447 275 S HA -0.117 4.350 4.470 -0.006 0.000 0.233 275 S C 1.473 176.186 174.600 0.189 0.000 1.006 275 S CA 1.402 59.705 58.200 0.173 0.000 0.957 275 S CB -0.494 62.847 63.200 0.236 0.000 0.773 275 S HN 0.516 nan 8.310 nan 0.000 0.507 276 N N -0.103 118.733 118.700 0.227 0.000 2.412 276 N HA 0.158 4.894 4.740 -0.006 0.000 0.184 276 N C 0.981 176.633 175.510 0.236 0.000 1.101 276 N CA 0.046 53.222 53.050 0.209 0.000 0.881 276 N CB -0.391 38.213 38.487 0.195 0.000 0.969 276 N HN 0.565 nan 8.380 nan 0.000 0.459 277 Y N 0.554 120.976 120.300 0.203 0.000 2.200 277 Y HA 0.086 4.632 4.550 -0.006 0.000 0.290 277 Y C 0.489 176.484 175.900 0.158 0.000 1.137 277 Y CA 1.091 59.324 58.100 0.222 0.000 1.163 277 Y CB 0.296 38.950 38.460 0.324 0.000 0.988 277 Y HN -0.180 nan 8.280 nan 0.000 0.518 278 K N 1.089 121.615 120.400 0.210 0.000 2.541 278 K HA 0.392 4.708 4.320 -0.006 0.000 0.250 278 K C -1.715 174.931 176.600 0.077 0.000 0.950 278 K CA -0.628 55.728 56.287 0.116 0.000 0.805 278 K CB 1.150 33.777 32.500 0.212 0.000 1.166 278 K HN -0.063 nan 8.250 nan 0.000 0.430 279 K N 3.718 124.138 120.400 0.034 0.000 2.527 279 K HA 0.475 4.791 4.320 -0.006 0.000 0.260 279 K C -2.649 173.873 176.600 -0.130 0.000 0.937 279 K CA -1.781 54.480 56.287 -0.043 0.000 0.826 279 K CB 2.129 34.681 32.500 0.086 0.000 1.359 279 K HN 0.462 nan 8.250 nan 0.000 0.434 280 P HA 0.200 nan 4.420 nan 0.000 0.284 280 P C -0.677 176.479 177.300 -0.240 0.000 1.287 280 P CA -0.159 62.584 63.100 -0.595 0.000 0.824 280 P CB 0.475 31.532 31.700 -1.072 0.000 1.180 281 D N -1.732 118.570 120.400 -0.163 0.000 2.705 281 D HA -0.104 4.532 4.640 -0.006 0.000 0.240 281 D C -1.123 175.162 176.300 -0.025 0.000 1.137 281 D CA 1.247 55.207 54.000 -0.066 0.000 0.677 281 D CB -1.470 39.292 40.800 -0.062 0.000 1.049 281 D HN 0.707 nan 8.370 nan 0.000 0.427 282 A N 1.298 124.114 122.820 -0.006 0.000 2.572 282 A HA 0.742 5.058 4.320 -0.006 0.000 0.295 282 A C -0.802 176.809 177.584 0.044 0.000 1.072 282 A CA -0.554 51.500 52.037 0.028 0.000 0.691 282 A CB 1.596 20.622 19.000 0.043 0.000 1.291 282 A HN 0.288 nan 8.150 nan 0.000 0.404 283 Q N 0.581 120.414 119.800 0.054 0.000 2.321 283 Q HA 0.687 5.023 4.340 -0.006 0.000 0.270 283 Q C -1.275 174.758 176.000 0.054 0.000 1.032 283 Q CA -0.584 55.251 55.803 0.052 0.000 0.784 283 Q CB 1.821 30.586 28.738 0.045 0.000 1.264 283 Q HN 0.407 nan 8.270 nan 0.000 0.448 284 T N 4.176 118.759 114.554 0.048 0.000 2.771 284 T HA 0.523 4.869 4.350 -0.006 0.000 0.281 284 T C -0.262 174.390 174.700 -0.080 0.000 0.982 284 T CA -0.397 61.712 62.100 0.016 0.000 0.978 284 T CB 0.362 69.269 68.868 0.066 0.000 0.930 284 T HN 0.492 nan 8.240 nan 0.000 0.447 285 I N 3.172 123.672 120.570 -0.116 0.000 2.378 285 I HA 0.422 4.588 4.170 -0.006 0.000 0.291 285 I C -0.506 175.462 176.117 -0.249 0.000 0.992 285 I CA -0.952 60.252 61.300 -0.161 0.000 1.154 285 I CB 1.824 39.723 38.000 -0.167 0.000 1.315 285 I HN 0.267 nan 8.210 nan 0.000 0.448 286 V N 6.632 126.376 119.914 -0.284 0.000 2.304 286 V HA 0.269 4.385 4.120 -0.006 0.000 0.278 286 V C 0.186 176.173 176.094 -0.179 0.000 1.018 286 V CA -0.962 61.142 62.300 -0.326 0.000 0.814 286 V CB 0.817 32.265 31.823 -0.624 0.000 1.021 286 V HN 0.648 nan 8.190 nan 0.000 0.440 287 K N 2.967 123.284 120.400 -0.138 0.000 2.414 287 K HA 0.127 4.444 4.320 -0.006 0.000 0.272 287 K C 1.060 177.655 176.600 -0.009 0.000 0.993 287 K CA -0.225 56.027 56.287 -0.058 0.000 0.964 287 K CB 0.469 32.932 32.500 -0.062 0.000 0.925 287 K HN 0.468 nan 8.250 nan 0.000 0.487 288 N N 1.977 120.697 118.700 0.033 0.000 2.137 288 N HA -0.169 4.567 4.740 -0.006 0.000 0.190 288 N C 0.577 176.125 175.510 0.063 0.000 1.017 288 N CA 1.372 54.458 53.050 0.060 0.000 0.859 288 N CB -0.129 38.428 38.487 0.116 0.000 1.002 288 N HN 0.514 nan 8.380 nan 0.000 0.428 289 D N -0.545 119.892 120.400 0.062 0.000 2.371 289 D HA 0.006 4.643 4.640 -0.006 0.000 0.221 289 D C 0.850 177.184 176.300 0.056 0.000 0.986 289 D CA 0.388 54.420 54.000 0.054 0.000 0.899 289 D CB -0.094 40.733 40.800 0.045 0.000 0.902 289 D HN 0.290 nan 8.370 nan 0.000 0.530 290 C N -0.117 119.220 119.300 0.062 0.000 2.974 290 C HA 0.296 4.752 4.460 -0.006 0.000 0.282 290 C C 2.420 177.502 174.990 0.154 0.000 1.292 290 C CA -0.529 58.559 59.018 0.117 0.000 1.710 290 C CB -0.947 26.872 27.740 0.132 0.000 2.036 290 C HN 0.311 nan 8.230 nan 0.000 0.629 291 L N 0.465 121.748 121.223 0.100 0.000 2.046 291 L HA -0.142 4.194 4.340 -0.006 0.000 0.208 291 L C 2.422 179.388 176.870 0.160 0.000 1.077 291 L CA 1.666 56.575 54.840 0.114 0.000 0.747 291 L CB -0.378 41.724 42.059 0.072 0.000 0.896 291 L HN 0.389 nan 8.230 nan 0.000 0.432 292 L N -0.983 120.313 121.223 0.123 0.000 2.109 292 L HA -0.149 4.187 4.340 -0.006 0.000 0.207 292 L C 2.204 179.163 176.870 0.148 0.000 1.086 292 L CA 0.705 55.610 54.840 0.109 0.000 0.760 292 L CB -0.799 41.300 42.059 0.066 0.000 0.910 292 L HN 0.274 nan 8.230 nan 0.000 0.437 293 D N 0.402 120.920 120.400 0.197 0.000 2.116 293 D HA -0.245 4.391 4.640 -0.006 0.000 0.193 293 D C 1.930 178.472 176.300 0.403 0.000 0.998 293 D CA 1.508 55.682 54.000 0.290 0.000 0.836 293 D CB -0.270 40.734 40.800 0.340 0.000 0.951 293 D HN 0.225 nan 8.370 nan 0.000 0.449 294 F N 1.335 121.359 119.950 0.123 0.000 2.084 294 F HA -0.043 4.480 4.527 -0.007 0.000 0.296 294 F C 2.275 178.084 175.800 0.015 0.000 1.111 294 F CA 0.942 58.767 58.000 -0.292 0.000 1.224 294 F CB -0.453 38.240 39.000 -0.511 0.000 0.991 294 F HN -0.155 nan 8.300 nan 0.000 0.471 295 L N -0.129 121.113 121.223 0.032 0.000 2.191 295 L HA -0.191 4.145 4.340 -0.006 0.000 0.212 295 L C 1.038 177.964 176.870 0.093 0.000 1.103 295 L CA 1.289 56.144 54.840 0.025 0.000 0.769 295 L CB -0.632 41.492 42.059 0.109 0.000 0.908 295 L HN 0.105 nan 8.230 nan 0.000 0.438 296 D N -1.282 119.164 120.400 0.076 0.000 2.342 296 D HA 0.006 4.642 4.640 -0.006 0.000 0.221 296 D C 1.881 178.203 176.300 0.037 0.000 1.101 296 D CA 0.294 54.326 54.000 0.054 0.000 0.837 296 D CB -0.032 40.803 40.800 0.058 0.000 0.938 296 D HN 0.434 nan 8.370 nan 0.000 0.508 297 C N -0.944 118.374 119.300 0.031 0.000 2.437 297 C HA 0.333 4.789 4.460 -0.006 0.000 0.283 297 C C 1.931 176.891 174.990 -0.050 0.000 1.424 297 C CA 0.540 59.587 59.018 0.048 0.000 1.782 297 C CB -0.824 26.990 27.740 0.124 0.000 1.833 297 C HN 0.404 nan 8.230 nan 0.000 0.532 298 G N 0.209 108.931 108.800 -0.130 0.000 2.231 298 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.206 298 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.206 298 G C 0.864 175.601 174.900 -0.271 0.000 0.996 298 G CA 0.318 45.327 45.100 -0.152 0.000 0.645 298 G HN 0.530 nan 8.290 nan 0.000 0.498 299 K N -0.607 119.479 120.400 -0.523 0.000 2.305 299 K HA 0.301 4.617 4.320 -0.006 0.000 0.199 299 K C 0.201 176.332 176.600 -0.783 0.000 1.047 299 K CA 0.494 56.310 56.287 -0.785 0.000 0.976 299 K CB 0.097 31.839 32.500 -1.264 0.000 0.765 299 K HN 0.424 nan 8.250 nan 0.000 0.474 300 F N 0.770 120.605 119.950 -0.192 0.000 2.522 300 F HA 0.333 4.856 4.527 -0.007 0.000 0.324 300 F C 0.481 176.137 175.800 -0.239 0.000 1.077 300 F CA -1.237 56.614 58.000 -0.249 0.000 0.944 300 F CB 1.690 40.489 39.000 -0.335 0.000 1.175 300 F HN -0.248 nan 8.300 nan 0.000 0.468 301 E N 0.819 120.968 120.200 -0.085 0.000 2.431 301 E HA 0.270 4.616 4.350 -0.006 0.000 0.268 301 E C 0.516 176.940 176.600 -0.294 0.000 0.953 301 E CA -0.749 55.568 56.400 -0.139 0.000 0.810 301 E CB 2.111 31.758 29.700 -0.089 0.000 1.369 301 E HN 0.569 nan 8.360 nan 0.000 0.440 302 I N 1.341 121.812 120.570 -0.166 0.000 2.454 302 I HA -0.224 3.942 4.170 -0.006 0.000 0.254 302 I C 1.983 178.028 176.117 -0.120 0.000 1.156 302 I CA 1.945 63.171 61.300 -0.122 0.000 1.433 302 I CB -0.316 37.737 38.000 0.089 0.000 1.082 302 I HN 0.626 nan 8.210 nan 0.000 0.432 303 T N -3.297 111.200 114.554 -0.095 0.000 3.072 303 T HA -0.024 4.322 4.350 -0.006 0.000 0.266 303 T C 1.836 176.497 174.700 -0.064 0.000 1.127 303 T CA 1.134 63.208 62.100 -0.044 0.000 1.107 303 T CB -0.583 68.272 68.868 -0.023 0.000 0.910 303 T HN 0.259 nan 8.240 nan 0.000 0.513 304 S N 0.721 116.305 115.700 -0.193 0.000 2.481 304 S HA 0.236 4.702 4.470 -0.006 0.000 0.231 304 S C 0.115 174.677 174.600 -0.063 0.000 0.996 304 S CA 0.032 58.143 58.200 -0.148 0.000 0.942 304 S CB -0.359 62.730 63.200 -0.185 0.000 0.768 304 S HN 0.494 nan 8.310 nan 0.000 0.520 305 F N 0.714 120.702 119.950 0.063 0.000 2.399 305 F HA 0.334 4.857 4.527 -0.006 0.000 0.342 305 F C 0.279 176.171 175.800 0.155 0.000 1.106 305 F CA -2.491 55.564 58.000 0.091 0.000 1.196 305 F CB 0.026 39.059 39.000 0.054 0.000 1.163 305 F HN 0.198 nan 8.300 nan 0.000 0.547 306 W N 4.246 125.674 121.300 0.214 0.000 2.385 306 W HA 0.264 4.920 4.660 -0.007 0.000 0.336 306 W C 1.119 177.703 176.519 0.108 0.000 1.351 306 W CA 1.613 59.034 57.345 0.127 0.000 1.295 306 W CB 0.322 29.847 29.460 0.108 0.000 1.239 306 W HN 0.887 nan 8.180 nan 0.000 0.565 307 T N 0.886 115.214 114.554 -0.377 0.000 5.994 307 T HA -0.284 4.062 4.350 -0.006 0.000 0.274 307 T C 0.449 175.059 174.700 -0.150 0.000 2.193 307 T CA 1.022 62.888 62.100 -0.390 0.000 3.720 307 T CB -1.799 66.845 68.868 -0.373 0.000 0.819 307 T HN 0.583 nan 8.240 nan 0.000 0.963 308 L N 0.745 121.949 121.223 -0.032 0.000 2.808 308 L HA 0.562 4.898 4.340 -0.006 0.000 0.246 308 L C 2.323 179.199 176.870 0.010 0.000 1.153 308 L CA 0.328 55.176 54.840 0.013 0.000 0.956 308 L CB 0.229 42.343 42.059 0.092 0.000 1.270 308 L HN 0.446 nan 8.230 nan 0.000 0.528 309 G N -0.133 108.664 108.800 -0.005 0.000 3.088 309 G HA2 0.293 4.250 3.960 -0.006 0.000 0.212 309 G HA3 0.293 4.250 3.960 -0.006 0.000 0.212 309 G C 0.620 175.514 174.900 -0.010 0.000 1.173 309 G CA 0.556 45.657 45.100 0.001 0.000 0.779 309 G HN 0.404 nan 8.290 nan 0.000 0.540 310 G N -0.388 108.399 108.800 -0.022 0.000 3.234 310 G HA2 0.363 4.319 3.960 -0.006 0.000 0.159 310 G HA3 0.363 4.319 3.960 -0.006 0.000 0.159 310 G C 1.282 176.173 174.900 -0.016 0.000 1.175 310 G CA 0.490 45.577 45.100 -0.022 0.000 0.900 310 G HN 0.419 nan 8.290 nan 0.000 0.621 311 V N -1.146 118.757 119.914 -0.018 0.000 2.515 311 V HA -0.026 4.090 4.120 -0.006 0.000 0.250 311 V C 2.585 178.677 176.094 -0.004 0.000 1.058 311 V CA 1.880 64.174 62.300 -0.011 0.000 1.064 311 V CB -0.835 30.980 31.823 -0.014 0.000 0.675 311 V HN 0.399 nan 8.190 nan 0.000 0.461 312 L N 2.748 123.964 121.223 -0.011 0.000 2.017 312 L HA 0.149 4.485 4.340 -0.006 0.000 0.208 312 L C 2.474 179.350 176.870 0.010 0.000 1.073 312 L CA 2.430 57.269 54.840 -0.002 0.000 0.745 312 L CB -1.460 40.587 42.059 -0.020 0.000 0.894 312 L HN 0.313 nan 8.230 nan 0.000 0.432 313 G N -0.573 108.230 108.800 0.005 0.000 2.446 313 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.217 313 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.217 313 G C 1.667 176.583 174.900 0.026 0.000 1.168 313 G CA 0.976 46.087 45.100 0.019 0.000 0.771 313 G HN 0.452 nan 8.290 nan 0.000 0.551 314 K N 0.182 120.593 120.400 0.019 0.000 2.097 314 K HA -0.066 4.251 4.320 -0.006 0.000 0.206 314 K C 2.349 178.971 176.600 0.037 0.000 1.049 314 K CA 1.170 57.471 56.287 0.023 0.000 0.933 314 K CB -0.124 32.384 32.500 0.012 0.000 0.717 314 K HN 0.495 nan 8.250 nan 0.000 0.442 315 E N 1.316 121.540 120.200 0.040 0.000 2.077 315 E HA -0.173 4.173 4.350 -0.006 0.000 0.193 315 E C 1.979 178.631 176.600 0.088 0.000 0.989 315 E CA 0.801 57.240 56.400 0.065 0.000 0.800 315 E CB 0.027 29.768 29.700 0.069 0.000 0.746 315 E HN 0.213 nan 8.360 nan 0.000 0.452 316 L N 0.563 121.828 121.223 0.071 0.000 2.093 316 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 316 L C 2.513 179.438 176.870 0.092 0.000 1.085 316 L CA 0.749 55.636 54.840 0.077 0.000 0.755 316 L CB -0.293 41.798 42.059 0.054 0.000 0.904 316 L HN 0.240 nan 8.230 nan 0.000 0.435 317 I N 0.013 120.628 120.570 0.074 0.000 2.208 317 I HA -0.337 3.829 4.170 -0.006 0.000 0.245 317 I C 2.248 178.416 176.117 0.085 0.000 1.097 317 I CA 1.572 62.913 61.300 0.068 0.000 1.363 317 I CB -0.263 37.763 38.000 0.044 0.000 1.051 317 I HN 0.322 nan 8.210 nan 0.000 0.413 318 D N 0.378 120.833 120.400 0.090 0.000 2.091 318 D HA -0.126 4.511 4.640 -0.006 0.000 0.199 318 D C 2.194 178.587 176.300 0.154 0.000 0.980 318 D CA 1.244 55.306 54.000 0.104 0.000 0.831 318 D CB -0.005 40.849 40.800 0.090 0.000 0.987 318 D HN 0.054 nan 8.370 nan 0.000 0.460 319 V N 0.607 120.627 119.914 0.177 0.000 2.343 319 V HA -0.179 3.937 4.120 -0.006 0.000 0.247 319 V C 2.358 178.655 176.094 0.339 0.000 1.051 319 V CA 1.260 63.693 62.300 0.222 0.000 1.036 319 V CB -0.433 31.498 31.823 0.180 0.000 0.654 319 V HN 0.315 nan 8.190 nan 0.000 0.451 320 L N -0.337 121.063 121.223 0.295 0.000 2.591 320 L HA 0.185 4.521 4.340 -0.006 0.000 0.228 320 L C 0.797 177.853 176.870 0.309 0.000 1.133 320 L CA 0.259 55.309 54.840 0.349 0.000 0.880 320 L CB -0.444 41.756 42.059 0.234 0.000 1.033 320 L HN 0.371 nan 8.230 nan 0.000 0.450 321 D N 1.341 121.879 120.400 0.230 0.000 2.697 321 D HA -0.189 4.447 4.640 -0.006 0.000 0.238 321 D C -0.136 176.172 176.300 0.012 0.000 1.152 321 D CA 0.552 54.635 54.000 0.139 0.000 0.666 321 D CB -0.877 40.029 40.800 0.177 0.000 1.037 321 D HN 0.163 nan 8.370 nan 0.000 0.423 322 L N 0.354 121.571 121.223 -0.010 0.000 2.417 322 L HA 0.445 4.781 4.340 -0.006 0.000 0.268 322 L C -1.122 175.624 176.870 -0.206 0.000 1.158 322 L CA -1.551 53.188 54.840 -0.170 0.000 0.819 322 L CB 0.271 42.316 42.059 -0.023 0.000 1.112 322 L HN 0.080 nan 8.230 nan 0.000 0.458 323 P HA 0.027 nan 4.420 nan 0.000 0.274 323 P C 0.184 177.419 177.300 -0.108 0.000 1.246 323 P CA -0.250 62.732 63.100 -0.195 0.000 0.795 323 P CB 0.431 31.974 31.700 -0.263 0.000 1.006 324 H N 0.218 119.243 119.070 -0.075 0.000 2.495 324 H HA 0.013 4.565 4.556 -0.006 0.000 0.287 324 H C 0.153 175.451 175.328 -0.050 0.000 1.033 324 H CA 0.578 56.595 56.048 -0.052 0.000 1.307 324 H CB 0.379 30.116 29.762 -0.042 0.000 1.401 324 H HN 0.588 nan 8.280 nan 0.000 0.555 325 E N 0.319 120.127 120.200 -0.653 0.000 2.369 325 E HA 0.248 4.594 4.350 -0.006 0.000 0.270 325 E C -0.905 175.541 176.600 -0.257 0.000 0.909 325 E CA -0.962 55.186 56.400 -0.419 0.000 0.775 325 E CB 1.262 30.667 29.700 -0.492 0.000 1.270 325 E HN 0.217 nan 8.360 nan 0.000 0.445 326 N N 0.442 119.052 118.700 -0.150 0.000 2.735 326 N HA -0.270 4.466 4.740 -0.006 0.000 0.248 326 N C 0.635 176.128 175.510 -0.028 0.000 1.083 326 N CA 0.786 53.791 53.050 -0.076 0.000 0.703 326 N CB -1.163 37.283 38.487 -0.067 0.000 1.005 326 N HN 0.640 nan 8.380 nan 0.000 0.550 327 S N -0.532 115.145 115.700 -0.038 0.000 2.402 327 S HA -0.071 4.395 4.470 -0.006 0.000 0.229 327 S C 1.586 176.242 174.600 0.095 0.000 1.021 327 S CA 0.841 59.050 58.200 0.016 0.000 0.974 327 S CB -0.053 63.141 63.200 -0.010 0.000 0.800 327 S HN 0.455 nan 8.310 nan 0.000 0.484 328 I N 1.890 122.499 120.570 0.065 0.000 2.163 328 I HA -0.143 4.023 4.170 -0.006 0.000 0.240 328 I C 2.808 178.981 176.117 0.094 0.000 1.081 328 I CA 1.574 62.940 61.300 0.110 0.000 1.353 328 I CB -0.342 37.723 38.000 0.108 0.000 1.054 328 I HN 0.315 nan 8.210 nan 0.000 0.407 329 K N 0.402 120.839 120.400 0.062 0.000 2.103 329 K HA -0.300 4.016 4.320 -0.006 0.000 0.207 329 K C 2.237 178.852 176.600 0.025 0.000 1.048 329 K CA 1.874 58.180 56.287 0.032 0.000 0.930 329 K CB -0.224 32.287 32.500 0.018 0.000 0.716 329 K HN 0.338 nan 8.250 nan 0.000 0.444 330 H N 0.442 119.492 119.070 -0.034 0.000 2.321 330 H HA -0.076 4.476 4.556 -0.006 0.000 0.300 330 H C 1.892 177.186 175.328 -0.057 0.000 1.087 330 H CA 2.315 58.323 56.048 -0.067 0.000 1.319 330 H CB -0.064 29.663 29.762 -0.059 0.000 1.379 330 H HN 0.180 nan 8.280 nan 0.000 0.501 331 I N -0.011 120.654 120.570 0.158 0.000 2.163 331 I HA -0.292 3.874 4.170 -0.006 0.000 0.243 331 I C 2.830 179.026 176.117 0.131 0.000 1.085 331 I CA 1.467 62.918 61.300 0.252 0.000 1.347 331 I CB -0.354 37.810 38.000 0.273 0.000 1.044 331 I HN 0.283 nan 8.210 nan 0.000 0.408 332 R N 0.914 121.419 120.500 0.009 0.000 2.083 332 R HA -0.200 4.136 4.340 -0.006 0.000 0.237 332 R C 2.047 178.288 176.300 -0.098 0.000 1.137 332 R CA 1.840 57.892 56.100 -0.079 0.000 0.951 332 R CB -0.074 30.174 30.300 -0.087 0.000 0.851 332 R HN 0.444 nan 8.270 nan 0.000 0.434 333 E N -1.379 118.727 120.200 -0.157 0.000 2.230 333 E HA -0.037 4.310 4.350 -0.006 0.000 0.192 333 E C 1.626 178.030 176.600 -0.327 0.000 0.987 333 E CA 1.093 57.374 56.400 -0.199 0.000 0.841 333 E CB 0.316 29.907 29.700 -0.181 0.000 0.783 333 E HN 0.324 nan 8.360 nan 0.000 0.481 334 T N 0.064 114.282 114.554 -0.559 0.000 2.942 334 T HA -0.053 4.293 4.350 -0.006 0.000 0.265 334 T C 0.226 174.337 174.700 -0.983 0.000 1.062 334 T CA 0.665 62.181 62.100 -0.972 0.000 1.139 334 T CB 0.088 67.976 68.868 -1.634 0.000 0.883 334 T HN 0.214 nan 8.240 nan 0.000 0.468 335 W N 2.381 123.624 121.300 -0.094 0.000 2.148 335 W HA 0.311 4.967 4.660 -0.006 0.000 0.288 335 W C -2.461 174.125 176.519 0.113 0.000 0.920 335 W CA -2.332 55.026 57.345 0.023 0.000 1.904 335 W CB 0.415 29.911 29.460 0.060 0.000 2.083 335 W HN 0.135 nan 8.180 nan 0.000 0.398 336 P HA -0.031 nan 4.420 nan 0.000 0.235 336 P C 0.751 178.193 177.300 0.236 0.000 1.177 336 P CA 1.212 64.387 63.100 0.125 0.000 0.785 336 P CB 0.803 32.515 31.700 0.020 0.000 0.885 337 D N -0.058 120.511 120.400 0.281 0.000 2.490 337 D HA 0.036 4.673 4.640 -0.006 0.000 0.244 337 D C 0.579 177.026 176.300 0.246 0.000 0.979 337 D CA 0.944 55.080 54.000 0.228 0.000 0.924 337 D CB 0.176 41.047 40.800 0.119 0.000 1.075 337 D HN 0.394 nan 8.370 nan 0.000 0.488 338 N N -1.680 117.086 118.700 0.111 0.000 2.710 338 N HA 0.378 5.115 4.740 -0.006 0.000 0.257 338 N C -0.036 175.078 175.510 -0.659 0.000 1.327 338 N CA -0.449 52.334 53.050 -0.444 0.000 0.861 338 N CB 1.382 39.732 38.487 -0.228 0.000 1.532 338 N HN -0.170 nan 8.380 nan 0.000 0.499 339 A N 0.293 122.448 122.820 -1.109 0.000 2.070 339 A HA 0.102 4.419 4.320 -0.006 0.000 0.220 339 A C 1.928 179.357 177.584 -0.259 0.000 1.159 339 A CA 1.702 53.372 52.037 -0.611 0.000 0.656 339 A CB -1.516 17.190 19.000 -0.491 0.000 0.800 339 A HN 0.855 nan 8.150 nan 0.000 0.453 340 G N -0.605 108.067 108.800 -0.213 0.000 2.450 340 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.220 340 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.220 340 G C 1.545 176.418 174.900 -0.046 0.000 1.130 340 G CA 1.032 46.068 45.100 -0.107 0.000 0.760 340 G HN 0.668 nan 8.290 nan 0.000 0.557 341 Q N -0.830 118.972 119.800 0.004 0.000 2.050 341 Q HA -0.035 4.301 4.340 -0.006 0.000 0.202 341 Q C 2.468 178.490 176.000 0.036 0.000 0.980 341 Q CA 1.087 56.975 55.803 0.142 0.000 0.840 341 Q CB -0.258 28.668 28.738 0.313 0.000 0.898 341 Q HN 0.431 nan 8.270 nan 0.000 0.424 342 L N 1.245 122.324 121.223 -0.240 0.000 2.109 342 L HA -0.131 4.206 4.340 -0.006 0.000 0.207 342 L C 2.147 178.824 176.870 -0.323 0.000 1.086 342 L CA 1.795 56.207 54.840 -0.714 0.000 0.760 342 L CB -0.434 41.213 42.059 -0.687 0.000 0.910 342 L HN 0.030 nan 8.230 nan 0.000 0.437 343 K N -0.365 119.928 120.400 -0.178 0.000 2.032 343 K HA -0.279 4.037 4.320 -0.006 0.000 0.209 343 K C 2.124 178.688 176.600 -0.060 0.000 1.048 343 K CA 1.911 58.132 56.287 -0.111 0.000 0.927 343 K CB -0.158 32.288 32.500 -0.090 0.000 0.712 343 K HN 0.513 nan 8.250 nan 0.000 0.441 344 E N -0.342 119.847 120.200 -0.018 0.000 2.085 344 E HA -0.230 4.116 4.350 -0.006 0.000 0.194 344 E C 1.855 178.479 176.600 0.040 0.000 0.994 344 E CA 1.382 57.793 56.400 0.018 0.000 0.801 344 E CB -0.242 29.494 29.700 0.060 0.000 0.743 344 E HN 0.386 nan 8.360 nan 0.000 0.453 345 F N 0.801 120.715 119.950 -0.060 0.000 2.102 345 F HA -0.155 4.368 4.527 -0.006 0.000 0.298 345 F C 1.899 177.643 175.800 -0.094 0.000 1.105 345 F CA 1.359 59.346 58.000 -0.022 0.000 1.239 345 F CB -0.062 38.962 39.000 0.040 0.000 0.991 345 F HN 0.017 nan 8.300 nan 0.000 0.474 346 L N -0.108 121.144 121.223 0.048 0.000 2.046 346 L HA -0.230 4.106 4.340 -0.006 0.000 0.208 346 L C 2.144 178.921 176.870 -0.155 0.000 1.077 346 L CA 1.386 56.186 54.840 -0.067 0.000 0.747 346 L CB -0.787 41.223 42.059 -0.082 0.000 0.896 346 L HN 0.081 nan 8.230 nan 0.000 0.432 347 D N 0.098 120.426 120.400 -0.119 0.000 2.117 347 D HA -0.172 4.464 4.640 -0.006 0.000 0.197 347 D C 2.209 178.419 176.300 -0.150 0.000 0.987 347 D CA 1.521 55.450 54.000 -0.119 0.000 0.829 347 D CB -0.035 40.717 40.800 -0.079 0.000 0.961 347 D HN 0.333 nan 8.370 nan 0.000 0.460 348 A N 1.223 123.941 122.820 -0.172 0.000 1.902 348 A HA -0.176 4.140 4.320 -0.006 0.000 0.217 348 A C 2.086 179.527 177.584 -0.239 0.000 1.181 348 A CA 1.236 53.160 52.037 -0.188 0.000 0.623 348 A CB -0.207 18.670 19.000 -0.205 0.000 0.818 348 A HN 0.012 nan 8.150 nan 0.000 0.443 349 K N -0.254 119.945 120.400 -0.334 0.000 2.026 349 K HA -0.071 4.245 4.320 -0.006 0.000 0.208 349 K C 1.945 178.261 176.600 -0.474 0.000 1.048 349 K CA 1.463 57.527 56.287 -0.371 0.000 0.929 349 K CB -0.819 31.447 32.500 -0.390 0.000 0.713 349 K HN 0.351 nan 8.250 nan 0.000 0.439 350 V N 1.862 121.487 119.914 -0.482 0.000 2.667 350 V HA -0.170 3.946 4.120 -0.006 0.000 0.252 350 V C 2.637 178.616 176.094 -0.192 0.000 1.065 350 V CA 2.184 64.199 62.300 -0.474 0.000 1.083 350 V CB -0.702 30.935 31.823 -0.311 0.000 0.692 350 V HN 0.416 nan 8.190 nan 0.000 0.468 351 K N -0.844 119.470 120.400 -0.143 0.000 2.365 351 K HA -0.004 4.313 4.320 -0.006 0.000 0.199 351 K C 1.187 177.766 176.600 -0.036 0.000 1.045 351 K CA 0.536 56.781 56.287 -0.070 0.000 0.962 351 K CB -0.290 32.170 32.500 -0.066 0.000 0.759 351 K HN 0.437 nan 8.250 nan 0.000 0.469 352 Q N 0.947 120.724 119.800 -0.038 0.000 2.300 352 Q HA 0.033 4.369 4.340 -0.006 0.000 0.280 352 Q C 1.473 177.506 176.000 0.055 0.000 1.033 352 Q CA 0.638 56.446 55.803 0.009 0.000 0.903 352 Q CB 1.378 30.128 28.738 0.021 0.000 1.195 352 Q HN 0.617 nan 8.270 nan 0.000 0.386 353 S N 1.946 117.667 115.700 0.035 0.000 2.402 353 S HA -0.162 4.304 4.470 -0.006 0.000 0.233 353 S C 0.515 175.144 174.600 0.049 0.000 1.030 353 S CA 1.430 59.651 58.200 0.036 0.000 1.003 353 S CB 0.147 63.358 63.200 0.018 0.000 0.813 353 S HN 0.506 nan 8.310 nan 0.000 0.477 354 D N 0.208 120.643 120.400 0.057 0.000 2.460 354 D HA 0.254 4.890 4.640 -0.006 0.000 0.229 354 D C -0.831 175.509 176.300 0.067 0.000 1.170 354 D CA -0.185 53.841 54.000 0.043 0.000 0.827 354 D CB -0.343 40.472 40.800 0.024 0.000 0.973 354 D HN 0.538 nan 8.370 nan 0.000 0.496 355 Y N 2.506 122.796 120.300 -0.016 0.000 2.336 355 Y HA 0.112 4.658 4.550 -0.006 0.000 0.335 355 Y C 0.816 176.708 175.900 -0.013 0.000 1.046 355 Y CA -0.659 57.432 58.100 -0.015 0.000 1.198 355 Y CB 0.366 38.814 38.460 -0.020 0.000 1.182 355 Y HN 0.072 nan 8.280 nan 0.000 0.502 361 N N 1.844 120.567 118.700 0.039 0.000 2.203 361 N HA 0.399 5.135 4.740 -0.006 0.000 0.207 361 N C -0.476 175.051 175.510 0.028 0.000 1.130 361 N CA 0.015 53.078 53.050 0.021 0.000 0.861 361 N CB 0.294 38.783 38.487 0.003 0.000 1.005 361 N HN 0.543 nan 8.380 nan 0.000 0.507 362 I N 0.485 121.091 120.570 0.060 0.000 2.342 362 I HA 0.080 4.246 4.170 -0.006 0.000 0.291 362 I C -0.167 175.971 176.117 0.035 0.000 1.010 362 I CA -0.608 60.717 61.300 0.043 0.000 1.308 362 I CB 0.863 38.894 38.000 0.052 0.000 1.400 362 I HN 0.001 nan 8.210 nan 0.000 0.488 363 D N 9.443 129.848 120.400 0.009 0.000 2.339 363 D HA 0.180 4.816 4.640 -0.006 0.000 0.241 363 D C -1.645 174.651 176.300 -0.008 0.000 1.183 363 D CA -2.218 51.785 54.000 0.005 0.000 0.859 363 D CB 1.568 42.367 40.800 -0.001 0.000 1.067 363 D HN 0.206 nan 8.370 nan 0.000 0.484 364 P HA -0.029 nan 4.420 nan 0.000 0.226 364 P C 1.259 178.544 177.300 -0.025 0.000 1.153 364 P CA 0.646 63.731 63.100 -0.024 0.000 0.777 364 P CB 0.269 31.961 31.700 -0.013 0.000 0.794 365 L N -1.360 119.854 121.223 -0.015 0.000 2.591 365 L HA 0.117 4.453 4.340 -0.006 0.000 0.228 365 L C 1.176 178.036 176.870 -0.016 0.000 1.133 365 L CA 0.621 55.452 54.840 -0.015 0.000 0.880 365 L CB -0.213 41.841 42.059 -0.009 0.000 1.033 365 L HN -0.171 nan 8.230 nan 0.000 0.450 366 K N -0.067 120.322 120.400 -0.018 0.000 2.934 366 K HA 0.172 4.489 4.320 -0.006 0.000 0.210 366 K C 1.331 177.915 176.600 -0.028 0.000 1.122 366 K CA 0.196 56.473 56.287 -0.017 0.000 1.033 366 K CB 0.570 33.064 32.500 -0.009 0.000 0.779 366 K HN 0.126 nan 8.250 nan 0.000 0.459 367 T N -2.494 112.037 114.554 -0.039 0.000 2.951 367 T HA -0.042 4.305 4.350 -0.006 0.000 0.268 367 T C 2.000 176.665 174.700 -0.058 0.000 1.073 367 T CA 1.024 63.092 62.100 -0.055 0.000 1.134 367 T CB 0.069 68.897 68.868 -0.067 0.000 0.884 367 T HN 0.106 nan 8.240 nan 0.000 0.479 368 A N 2.549 125.341 122.820 -0.046 0.000 1.883 368 A HA -0.141 4.175 4.320 -0.006 0.000 0.217 368 A C 2.203 179.765 177.584 -0.036 0.000 1.186 368 A CA 1.827 53.836 52.037 -0.047 0.000 0.624 368 A CB -0.896 18.083 19.000 -0.036 0.000 0.822 368 A HN 0.457 nan 8.150 nan 0.000 0.444 369 D N -0.540 119.849 120.400 -0.018 0.000 2.117 369 D HA -0.124 4.512 4.640 -0.006 0.000 0.197 369 D C 1.841 178.130 176.300 -0.018 0.000 0.987 369 D CA 1.323 55.326 54.000 0.004 0.000 0.829 369 D CB -0.401 40.411 40.800 0.021 0.000 0.961 369 D HN 0.356 nan 8.370 nan 0.000 0.460 370 L N 0.858 122.056 121.223 -0.042 0.000 2.056 370 L HA -0.013 4.323 4.340 -0.006 0.000 0.207 370 L C 2.110 178.926 176.870 -0.091 0.000 1.078 370 L CA 1.709 56.507 54.840 -0.069 0.000 0.749 370 L CB -0.826 41.195 42.059 -0.063 0.000 0.901 370 L HN -0.032 nan 8.230 nan 0.000 0.433 371 A N -0.584 122.181 122.820 -0.092 0.000 1.883 371 A HA -0.217 4.100 4.320 -0.006 0.000 0.217 371 A C 2.141 179.695 177.584 -0.050 0.000 1.186 371 A CA 1.871 53.843 52.037 -0.108 0.000 0.624 371 A CB -0.666 18.255 19.000 -0.132 0.000 0.822 371 A HN 0.605 nan 8.150 nan 0.000 0.444 372 E N -0.328 119.848 120.200 -0.040 0.000 2.051 372 E HA -0.242 4.105 4.350 -0.006 0.000 0.192 372 E C 2.098 178.715 176.600 0.029 0.000 0.991 372 E CA 1.483 57.894 56.400 0.017 0.000 0.799 372 E CB -0.285 29.434 29.700 0.032 0.000 0.748 372 E HN 0.741 nan 8.360 nan 0.000 0.449 373 K N 1.214 121.550 120.400 -0.107 0.000 2.032 373 K HA -0.156 4.160 4.320 -0.006 0.000 0.209 373 K C 2.307 178.659 176.600 -0.413 0.000 1.048 373 K CA 1.072 57.070 56.287 -0.482 0.000 0.927 373 K CB -0.115 32.077 32.500 -0.514 0.000 0.712 373 K HN 0.041 nan 8.250 nan 0.000 0.441 374 L N -0.036 121.069 121.223 -0.197 0.000 2.056 374 L HA -0.117 4.220 4.340 -0.006 0.000 0.207 374 L C 2.445 179.299 176.870 -0.026 0.000 1.078 374 L CA 1.003 55.774 54.840 -0.115 0.000 0.749 374 L CB -0.483 41.535 42.059 -0.069 0.000 0.901 374 L HN 0.200 nan 8.230 nan 0.000 0.433 375 F N 1.117 121.007 119.950 -0.098 0.000 2.095 375 F HA -0.260 4.264 4.527 -0.006 0.000 0.298 375 F C 2.508 178.294 175.800 -0.024 0.000 1.104 375 F CA 1.759 59.741 58.000 -0.030 0.000 1.232 375 F CB -0.040 38.946 39.000 -0.022 0.000 0.987 375 F HN -0.132 nan 8.300 nan 0.000 0.475 376 K N 0.095 120.593 120.400 0.163 0.000 2.062 376 K HA -0.090 4.226 4.320 -0.006 0.000 0.205 376 K C 2.122 178.688 176.600 -0.058 0.000 1.051 376 K CA 1.425 57.773 56.287 0.102 0.000 0.941 376 K CB -0.385 32.266 32.500 0.251 0.000 0.719 376 K HN 0.329 nan 8.250 nan 0.000 0.440 377 L N 1.358 122.452 121.223 -0.216 0.000 2.042 377 L HA -0.207 4.129 4.340 -0.006 0.000 0.210 377 L C 2.545 179.211 176.870 -0.340 0.000 1.076 377 L CA 1.527 56.078 54.840 -0.481 0.000 0.749 377 L CB -0.568 40.976 42.059 -0.858 0.000 0.893 377 L HN 0.277 nan 8.230 nan 0.000 0.432 378 S N -0.623 114.994 115.700 -0.139 0.000 2.507 378 S HA -0.126 4.340 4.470 -0.006 0.000 0.235 378 S C 1.808 176.388 174.600 -0.033 0.000 0.988 378 S CA 0.591 58.797 58.200 0.010 0.000 0.944 378 S CB -0.196 63.004 63.200 0.000 0.000 0.762 378 S HN 0.427 nan 8.310 nan 0.000 0.526 379 R N 0.053 120.494 120.500 -0.097 0.000 2.397 379 R HA 0.334 4.670 4.340 -0.006 0.000 0.241 379 R C 1.283 177.577 176.300 -0.010 0.000 0.914 379 R CA 0.363 56.420 56.100 -0.071 0.000 1.071 379 R CB 0.315 30.532 30.300 -0.139 0.000 1.116 379 R HN 0.487 nan 8.270 nan 0.000 0.524 380 G N 1.845 110.637 108.800 -0.012 0.000 2.160 380 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.251 380 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.251 380 G C 0.530 175.441 174.900 0.018 0.000 1.008 380 G CA 0.073 45.179 45.100 0.011 0.000 0.724 380 G HN 0.202 nan 8.290 nan 0.000 0.514 381 R N -0.993 119.525 120.500 0.030 0.000 2.596 381 R HA 0.179 4.515 4.340 -0.006 0.000 0.369 381 R C -0.097 176.267 176.300 0.107 0.000 1.042 381 R CA -0.552 55.585 56.100 0.063 0.000 1.120 381 R CB 0.313 30.660 30.300 0.077 0.000 1.353 381 R HN 0.445 nan 8.270 nan 0.000 0.564 382 Y N 1.340 121.609 120.300 -0.052 0.000 2.535 382 Y HA 0.462 5.008 4.550 -0.006 0.000 0.349 382 Y C 0.241 176.126 175.900 -0.025 0.000 0.992 382 Y CA -1.061 57.014 58.100 -0.041 0.000 1.248 382 Y CB 0.791 39.191 38.460 -0.099 0.000 1.124 382 Y HN 0.096 nan 8.280 nan 0.000 0.520 383 G N 7.670 116.321 108.800 -0.248 0.000 2.329 383 G HA2 0.488 4.444 3.960 -0.006 0.000 0.309 383 G HA3 0.488 4.444 3.960 -0.006 0.000 0.309 383 G C -1.108 173.651 174.900 -0.235 0.000 1.110 383 G CA -0.649 44.353 45.100 -0.165 0.000 0.923 383 G HN 0.655 nan 8.290 nan 0.000 0.430 384 L N 4.181 125.206 121.223 -0.329 0.000 2.334 384 L HA 0.466 4.802 4.340 -0.006 0.000 0.275 384 L C -1.719 174.818 176.870 -0.556 0.000 1.036 384 L CA -2.101 52.496 54.840 -0.405 0.000 0.807 384 L CB 2.554 44.376 42.059 -0.395 0.000 1.231 384 L HN 0.353 nan 8.230 nan 0.000 0.438 385 P HA 0.183 nan 4.420 nan 0.000 0.274 385 P C -0.989 175.955 177.300 -0.593 0.000 1.237 385 P CA -0.531 61.869 63.100 -1.167 0.000 0.793 385 P CB 0.930 31.925 31.700 -1.174 0.000 0.977 386 L N 1.377 122.338 121.223 -0.437 0.000 2.350 386 L HA 0.293 4.629 4.340 -0.006 0.000 0.275 386 L C 0.783 177.522 176.870 -0.219 0.000 1.099 386 L CA 0.470 55.131 54.840 -0.297 0.000 0.808 386 L CB 0.675 42.625 42.059 -0.182 0.000 1.149 386 L HN 0.410 nan 8.230 nan 0.000 0.442 387 S N 0.216 115.818 115.700 -0.163 0.000 2.449 387 S HA 0.483 4.950 4.470 -0.006 0.000 0.310 387 S C -0.195 174.369 174.600 -0.059 0.000 1.096 387 S CA -0.756 57.383 58.200 -0.102 0.000 1.095 387 S CB 1.456 64.605 63.200 -0.084 0.000 1.007 387 S HN 0.493 nan 8.310 nan 0.000 0.474 388 S N 3.011 118.684 115.700 -0.044 0.000 2.455 388 S HA 0.270 4.736 4.470 -0.006 0.000 0.278 388 S C 0.338 174.923 174.600 -0.026 0.000 1.216 388 S CA -0.736 57.449 58.200 -0.025 0.000 1.055 388 S CB -0.058 63.132 63.200 -0.018 0.000 0.939 388 S HN 0.664 nan 8.310 nan 0.000 0.494 389 R N 4.013 124.500 120.500 -0.022 0.000 2.577 389 R HA 0.419 4.756 4.340 -0.006 0.000 0.269 389 R C -1.886 174.385 176.300 -0.049 0.000 1.084 389 R CA -1.568 54.518 56.100 -0.024 0.000 1.163 389 R CB -0.141 30.154 30.300 -0.008 0.000 1.100 389 R HN 0.555 nan 8.270 nan 0.000 0.547 390 P HA 0.031 nan 4.420 nan 0.000 0.275 390 P C 0.916 178.126 177.300 -0.149 0.000 1.266 390 P CA -0.373 62.675 63.100 -0.087 0.000 0.793 390 P CB 0.566 32.232 31.700 -0.058 0.000 1.074 391 V N -0.330 119.448 119.914 -0.227 0.000 2.324 391 V HA -0.127 3.989 4.120 -0.006 0.000 0.250 391 V C 1.392 177.338 176.094 -0.247 0.000 1.060 391 V CA 1.777 63.857 62.300 -0.366 0.000 1.042 391 V CB -0.334 31.243 31.823 -0.409 0.000 0.650 391 V HN 0.470 nan 8.190 nan 0.000 0.450 392 V N -1.821 117.953 119.914 -0.233 0.000 3.120 392 V HA 0.488 4.605 4.120 -0.006 0.000 0.303 392 V C 0.066 176.058 176.094 -0.170 0.000 1.238 392 V CA -0.268 61.887 62.300 -0.242 0.000 1.008 392 V CB 2.321 33.865 31.823 -0.464 0.000 1.064 392 V HN 0.222 nan 8.190 nan 0.000 0.434 393 K N 2.601 122.978 120.400 -0.039 0.000 2.353 393 K HA 0.505 4.821 4.320 -0.006 0.000 0.206 393 K C 0.354 177.111 176.600 0.262 0.000 1.191 393 K CA 1.065 57.412 56.287 0.099 0.000 0.897 393 K CB 0.599 33.146 32.500 0.078 0.000 1.283 393 K HN 0.956 nan 8.250 nan 0.000 0.477 394 S N -0.636 115.200 115.700 0.227 0.000 2.627 394 S HA 0.671 5.137 4.470 -0.006 0.000 0.283 394 S C -0.735 174.041 174.600 0.294 0.000 1.127 394 S CA -0.988 57.406 58.200 0.323 0.000 0.863 394 S CB 1.611 64.921 63.200 0.183 0.000 1.121 394 S HN 0.064 nan 8.310 nan 0.000 0.479 395 M N 2.241 122.035 119.600 0.324 0.000 2.271 395 M HA 0.438 4.914 4.480 -0.006 0.000 0.285 395 M C -1.300 175.082 176.300 0.136 0.000 1.059 395 M CA -0.307 55.130 55.300 0.228 0.000 0.940 395 M CB 2.406 35.194 32.600 0.313 0.000 1.636 395 M HN 0.899 nan 8.290 nan 0.000 0.460 396 M N 2.208 121.852 119.600 0.073 0.000 2.465 396 M HA 0.605 5.082 4.480 -0.006 0.000 0.316 396 M C -1.390 174.867 176.300 -0.072 0.000 1.121 396 M CA -0.207 55.090 55.300 -0.004 0.000 0.934 396 M CB 2.238 34.836 32.600 -0.003 0.000 1.692 396 M HN 0.622 nan 8.290 nan 0.000 0.444 397 S N 3.447 119.010 115.700 -0.228 0.000 2.605 397 S HA 0.559 5.025 4.470 -0.006 0.000 0.308 397 S C -1.470 172.628 174.600 -0.835 0.000 1.113 397 S CA -0.664 57.274 58.200 -0.436 0.000 1.049 397 S CB 0.945 63.891 63.200 -0.424 0.000 1.001 397 S HN 0.874 nan 8.310 nan 0.000 0.480 398 N N 2.621 121.009 118.700 -0.521 0.000 2.249 398 N HA 0.600 5.337 4.740 -0.006 0.000 0.296 398 N C -1.630 173.799 175.510 -0.135 0.000 1.051 398 N CA -0.599 52.237 53.050 -0.356 0.000 0.815 398 N CB 1.335 39.740 38.487 -0.136 0.000 1.487 398 N HN 0.384 nan 8.380 nan 0.000 0.475 399 K N 2.157 122.523 120.400 -0.056 0.000 2.604 399 K HA 0.454 4.770 4.320 -0.006 0.000 0.247 399 K C -1.539 174.965 176.600 -0.161 0.000 0.956 399 K CA -0.607 55.623 56.287 -0.095 0.000 0.896 399 K CB 0.293 32.600 32.500 -0.321 0.000 1.131 399 K HN 0.548 nan 8.250 nan 0.000 0.440 400 N N 3.309 121.946 118.700 -0.104 0.000 2.520 400 N HA 0.294 5.030 4.740 -0.006 0.000 0.273 400 N C -0.841 174.544 175.510 -0.208 0.000 1.155 400 N CA -0.023 52.956 53.050 -0.118 0.000 0.967 400 N CB 0.533 38.997 38.487 -0.039 0.000 1.092 400 N HN 0.461 nan 8.380 nan 0.000 0.457 401 L N 1.183 122.282 121.223 -0.207 0.000 2.346 401 L HA 0.750 5.086 4.340 -0.006 0.000 0.276 401 L C 0.775 177.554 176.870 -0.152 0.000 1.006 401 L CA -0.830 53.877 54.840 -0.223 0.000 0.817 401 L CB 1.376 43.303 42.059 -0.221 0.000 1.272 401 L HN 0.491 nan 8.230 nan 0.000 0.421 402 R N 1.781 122.201 120.500 -0.133 0.000 2.664 402 R HA 0.830 5.166 4.340 -0.006 0.000 0.286 402 R C 0.640 176.911 176.300 -0.048 0.000 0.967 402 R CA -0.029 56.019 56.100 -0.087 0.000 0.933 402 R CB 0.870 31.107 30.300 -0.105 0.000 1.146 402 R HN 1.005 nan 8.270 nan 0.000 0.468 403 G N 1.371 110.154 108.800 -0.027 0.000 2.634 403 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.309 403 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.309 403 G C 0.594 175.493 174.900 -0.002 0.000 1.265 403 G CA 0.894 45.989 45.100 -0.008 0.000 0.998 403 G HN 0.777 nan 8.290 nan 0.000 0.551 404 K N 1.164 121.569 120.400 0.009 0.000 2.576 404 K HA 0.337 4.654 4.320 -0.006 0.000 0.209 404 K C 2.073 178.694 176.600 0.035 0.000 1.049 404 K CA 0.709 57.007 56.287 0.018 0.000 1.140 404 K CB 0.445 32.952 32.500 0.011 0.000 0.871 404 K HN 0.513 nan 8.250 nan 0.000 0.479 405 S N -0.698 115.035 115.700 0.056 0.000 2.515 405 S HA -0.070 4.397 4.470 -0.006 0.000 0.231 405 S C 0.955 175.699 174.600 0.241 0.000 0.987 405 S CA -0.109 58.173 58.200 0.136 0.000 0.936 405 S CB -0.169 63.135 63.200 0.173 0.000 0.766 405 S HN 0.325 nan 8.310 nan 0.000 0.528 406 C N 2.425 121.815 119.300 0.151 0.000 3.002 406 C HA 0.514 4.970 4.460 -0.006 0.000 0.248 406 C C 0.612 175.662 174.990 0.099 0.000 1.153 406 C CA -0.896 58.223 59.018 0.168 0.000 1.502 406 C CB -1.213 26.623 27.740 0.159 0.000 1.805 406 C HN 0.677 nan 8.230 nan 0.000 0.450 407 N N 1.650 120.332 118.700 -0.030 0.000 2.187 407 N HA 0.135 4.872 4.740 -0.006 0.000 0.212 407 N C 0.086 175.271 175.510 -0.542 0.000 1.152 407 N CA 0.384 53.358 53.050 -0.126 0.000 0.872 407 N CB 0.356 38.806 38.487 -0.061 0.000 1.025 407 N HN 0.789 nan 8.380 nan 0.000 0.514 408 S N -1.199 114.051 115.700 -0.750 0.000 2.636 408 S HA 0.181 4.647 4.470 -0.006 0.000 0.266 408 S C 0.444 174.720 174.600 -0.539 0.000 1.147 408 S CA -0.708 56.917 58.200 -0.958 0.000 0.815 408 S CB 0.491 63.443 63.200 -0.413 0.000 1.119 408 S HN -0.087 nan 8.310 nan 0.000 0.470 409 I N 1.639 122.054 120.570 -0.259 0.000 2.454 409 I HA -0.041 4.125 4.170 -0.006 0.000 0.254 409 I C 2.041 178.145 176.117 -0.022 0.000 1.156 409 I CA 1.432 62.743 61.300 0.020 0.000 1.433 409 I CB -0.417 37.624 38.000 0.068 0.000 1.082 409 I HN 0.603 nan 8.210 nan 0.000 0.432 410 V N 0.541 120.406 119.914 -0.082 0.000 2.343 410 V HA -0.269 3.847 4.120 -0.006 0.000 0.247 410 V C 2.139 178.183 176.094 -0.084 0.000 1.051 410 V CA 2.097 64.350 62.300 -0.079 0.000 1.036 410 V CB -0.881 30.887 31.823 -0.093 0.000 0.654 410 V HN 0.379 nan 8.190 nan 0.000 0.451 411 D N -0.511 119.840 120.400 -0.081 0.000 2.144 411 D HA -0.133 4.503 4.640 -0.006 0.000 0.200 411 D C 2.201 178.545 176.300 0.073 0.000 0.978 411 D CA 1.538 55.514 54.000 -0.041 0.000 0.833 411 D CB -0.475 40.336 40.800 0.019 0.000 0.961 411 D HN 0.443 nan 8.370 nan 0.000 0.470 412 C N 0.739 120.108 119.300 0.116 0.000 2.413 412 C HA -0.112 4.344 4.460 -0.006 0.000 0.276 412 C C 2.873 177.905 174.990 0.070 0.000 1.236 412 C CA 0.217 59.334 59.018 0.167 0.000 1.735 412 C CB -0.994 26.861 27.740 0.191 0.000 2.031 412 C HN 0.339 nan 8.230 nan 0.000 0.474 413 I N 0.387 120.962 120.570 0.008 0.000 2.315 413 I HA -0.169 3.997 4.170 -0.006 0.000 0.248 413 I C 2.691 178.739 176.117 -0.116 0.000 1.117 413 I CA 1.468 62.743 61.300 -0.042 0.000 1.404 413 I CB -0.535 37.443 38.000 -0.037 0.000 1.071 413 I HN 0.319 nan 8.210 nan 0.000 0.419 414 S N 0.223 115.821 115.700 -0.172 0.000 2.370 414 S HA -0.225 4.241 4.470 -0.006 0.000 0.226 414 S C 1.817 176.174 174.600 -0.405 0.000 1.033 414 S CA 1.555 59.573 58.200 -0.304 0.000 1.011 414 S CB -0.366 62.592 63.200 -0.404 0.000 0.852 414 S HN 0.476 nan 8.310 nan 0.000 0.457 415 W N 1.431 122.550 121.300 -0.303 0.000 2.381 415 W HA 0.085 4.743 4.660 -0.003 0.000 0.301 415 W C 2.150 178.104 176.519 -0.941 0.000 1.205 415 W CA 0.319 57.321 57.345 -0.572 0.000 1.285 415 W CB -0.401 28.735 29.460 -0.541 0.000 1.133 415 W HN 0.269 nan 8.180 nan 0.000 0.521 416 L N 0.190 121.171 121.223 -0.404 0.000 2.079 416 L HA -0.231 4.105 4.340 -0.006 0.000 0.210 416 L C 2.213 178.984 176.870 -0.165 0.000 1.081 416 L CA 1.396 56.065 54.840 -0.285 0.000 0.752 416 L CB -0.858 41.167 42.059 -0.056 0.000 0.896 416 L HN 0.099 nan 8.230 nan 0.000 0.433 417 E N -0.263 119.841 120.200 -0.160 0.000 2.110 417 E HA -0.191 4.156 4.350 -0.006 0.000 0.193 417 E C 2.257 178.811 176.600 -0.078 0.000 0.988 417 E CA 1.374 57.716 56.400 -0.097 0.000 0.804 417 E CB -0.044 29.593 29.700 -0.105 0.000 0.745 417 E HN 0.324 nan 8.360 nan 0.000 0.458 418 V N 0.989 120.819 119.914 -0.140 0.000 2.307 418 V HA -0.236 3.880 4.120 -0.006 0.000 0.245 418 V C 2.035 178.115 176.094 -0.025 0.000 1.045 418 V CA 1.497 63.737 62.300 -0.101 0.000 1.024 418 V CB -0.582 31.207 31.823 -0.056 0.000 0.651 418 V HN 0.170 nan 8.190 nan 0.000 0.449 419 F N 0.124 120.042 119.950 -0.053 0.000 2.126 419 F HA -0.182 4.341 4.527 -0.006 0.000 0.299 419 F C 2.632 178.412 175.800 -0.034 0.000 1.096 419 F CA 0.958 58.926 58.000 -0.053 0.000 1.255 419 F CB -1.833 37.181 39.000 0.022 0.000 0.997 419 F HN 0.190 nan 8.300 nan 0.000 0.479 420 C N -0.014 119.393 119.300 0.179 0.000 2.440 420 C HA -0.018 4.438 4.460 -0.006 0.000 0.278 420 C C 3.131 178.189 174.990 0.112 0.000 1.295 420 C CA 0.775 59.868 59.018 0.124 0.000 1.738 420 C CB -1.531 26.257 27.740 0.081 0.000 1.987 420 C HN 0.502 nan 8.230 nan 0.000 0.492 421 A N 0.558 123.431 122.820 0.088 0.000 1.877 421 A HA -0.257 4.059 4.320 -0.006 0.000 0.216 421 A C 2.109 179.794 177.584 0.169 0.000 1.186 421 A CA 2.077 54.189 52.037 0.126 0.000 0.620 421 A CB -0.715 18.366 19.000 0.135 0.000 0.822 421 A HN 0.719 nan 8.150 nan 0.000 0.443 422 E N -0.141 120.094 120.200 0.058 0.000 2.031 422 E HA -0.180 4.166 4.350 -0.006 0.000 0.193 422 E C 1.957 178.679 176.600 0.203 0.000 0.994 422 E CA 1.329 57.799 56.400 0.116 0.000 0.800 422 E CB -0.260 29.305 29.700 -0.224 0.000 0.752 422 E HN 0.603 nan 8.360 nan 0.000 0.447 423 L N 0.402 121.717 121.223 0.154 0.000 2.046 423 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 423 L C 2.689 179.682 176.870 0.204 0.000 1.077 423 L CA 1.573 56.520 54.840 0.179 0.000 0.747 423 L CB -0.529 41.627 42.059 0.162 0.000 0.896 423 L HN 0.230 nan 8.230 nan 0.000 0.432 424 T N -1.432 113.235 114.554 0.188 0.000 2.746 424 T HA -0.206 4.140 4.350 -0.006 0.000 0.267 424 T C 2.158 176.971 174.700 0.189 0.000 1.039 424 T CA 1.694 63.905 62.100 0.184 0.000 1.142 424 T CB -0.150 68.811 68.868 0.156 0.000 0.866 424 T HN 0.286 nan 8.240 nan 0.000 0.444 425 S N 0.631 116.459 115.700 0.214 0.000 2.383 425 S HA -0.083 4.384 4.470 -0.006 0.000 0.227 425 S C 2.188 176.921 174.600 0.222 0.000 1.026 425 S CA 0.939 59.274 58.200 0.225 0.000 0.981 425 S CB -0.144 63.240 63.200 0.306 0.000 0.818 425 S HN 0.416 nan 8.310 nan 0.000 0.472 426 R N 0.172 120.813 120.500 0.234 0.000 2.081 426 R HA 0.037 4.373 4.340 -0.006 0.000 0.235 426 R C 2.283 178.683 176.300 0.167 0.000 1.131 426 R CA 1.723 57.943 56.100 0.200 0.000 0.960 426 R CB -0.486 29.927 30.300 0.189 0.000 0.856 426 R HN 0.462 nan 8.270 nan 0.000 0.436 427 I N 0.701 121.382 120.570 0.185 0.000 2.179 427 I HA -0.321 3.845 4.170 -0.006 0.000 0.242 427 I C 2.820 179.029 176.117 0.154 0.000 1.088 427 I CA 1.359 62.766 61.300 0.178 0.000 1.357 427 I CB -0.299 37.849 38.000 0.248 0.000 1.051 427 I HN 0.255 nan 8.210 nan 0.000 0.409 428 Q N 0.906 120.797 119.800 0.152 0.000 2.061 428 Q HA -0.266 4.070 4.340 -0.006 0.000 0.204 428 Q C 1.729 177.791 176.000 0.103 0.000 0.984 428 Q CA 2.094 57.971 55.803 0.124 0.000 0.846 428 Q CB 0.032 28.837 28.738 0.112 0.000 0.902 428 Q HN 0.434 nan 8.270 nan 0.000 0.421 429 D N 0.404 120.870 120.400 0.110 0.000 2.123 429 D HA -0.171 4.465 4.640 -0.006 0.000 0.196 429 D C 1.990 178.332 176.300 0.071 0.000 0.992 429 D CA 1.099 55.151 54.000 0.087 0.000 0.833 429 D CB -0.241 40.626 40.800 0.112 0.000 0.954 429 D HN 0.328 nan 8.370 nan 0.000 0.455 430 L N 0.784 122.074 121.223 0.112 0.000 2.046 430 L HA -0.147 4.190 4.340 -0.006 0.000 0.208 430 L C 2.385 179.360 176.870 0.175 0.000 1.077 430 L CA 1.131 56.075 54.840 0.174 0.000 0.747 430 L CB -0.439 41.721 42.059 0.168 0.000 0.896 430 L HN 0.031 nan 8.230 nan 0.000 0.432 431 E N -0.308 119.970 120.200 0.129 0.000 2.085 431 E HA -0.254 4.092 4.350 -0.006 0.000 0.194 431 E C 2.308 178.961 176.600 0.088 0.000 0.994 431 E CA 1.146 57.617 56.400 0.118 0.000 0.801 431 E CB -0.029 29.739 29.700 0.113 0.000 0.743 431 E HN 0.479 nan 8.360 nan 0.000 0.453 432 Q N 0.326 120.159 119.800 0.056 0.000 2.083 432 Q HA -0.148 4.188 4.340 -0.006 0.000 0.198 432 Q C 1.967 177.950 176.000 -0.029 0.000 0.969 432 Q CA 1.042 56.857 55.803 0.020 0.000 0.838 432 Q CB -0.183 28.562 28.738 0.013 0.000 0.900 432 Q HN 0.380 nan 8.270 nan 0.000 0.436 433 E N -0.519 119.622 120.200 -0.099 0.000 2.106 433 E HA -0.147 4.200 4.350 -0.006 0.000 0.192 433 E C 0.712 177.100 176.600 -0.355 0.000 0.984 433 E CA 0.840 57.061 56.400 -0.298 0.000 0.806 433 E CB 0.157 29.550 29.700 -0.511 0.000 0.750 433 E HN 0.407 nan 8.360 nan 0.000 0.458 434 Y N -0.878 119.439 120.300 0.029 0.000 2.481 434 Y HA 0.207 4.754 4.550 -0.006 0.000 0.247 434 Y C 0.270 176.186 175.900 0.027 0.000 1.151 434 Y CA -0.206 57.910 58.100 0.026 0.000 1.238 434 Y CB 0.718 39.190 38.460 0.019 0.000 1.179 434 Y HN -0.034 nan 8.280 nan 0.000 0.524 435 N N 1.618 120.400 118.700 0.137 0.000 2.708 435 N HA -0.184 4.552 4.740 -0.006 0.000 0.255 435 N C -1.422 174.149 175.510 0.102 0.000 1.046 435 N CA 0.506 53.615 53.050 0.098 0.000 0.715 435 N CB -0.620 37.914 38.487 0.079 0.000 0.895 435 N HN 0.132 nan 8.380 nan 0.000 0.545 436 K N 0.381 120.847 120.400 0.110 0.000 2.444 436 K HA 0.540 4.856 4.320 -0.006 0.000 0.252 436 K C 0.161 176.812 176.600 0.086 0.000 0.993 436 K CA -0.726 55.613 56.287 0.087 0.000 0.847 436 K CB 1.346 33.893 32.500 0.078 0.000 1.340 436 K HN 0.190 nan 8.250 nan 0.000 0.446 437 I N 1.318 121.931 120.570 0.071 0.000 2.336 437 I HA 0.268 4.435 4.170 -0.006 0.000 0.292 437 I C -0.347 175.799 176.117 0.048 0.000 0.991 437 I CA -1.122 60.224 61.300 0.076 0.000 1.227 437 I CB 1.502 39.542 38.000 0.068 0.000 1.366 437 I HN -0.029 nan 8.210 nan 0.000 0.466 438 V N 7.888 127.848 119.914 0.078 0.000 2.376 438 V HA 0.432 4.548 4.120 -0.006 0.000 0.287 438 V C -0.080 176.109 176.094 0.159 0.000 1.015 438 V CA -0.321 62.041 62.300 0.103 0.000 0.834 438 V CB 1.589 33.457 31.823 0.076 0.000 1.001 438 V HN 0.505 nan 8.190 nan 0.000 0.428 439 I N 7.294 127.930 120.570 0.110 0.000 2.390 439 I HA 0.369 4.535 4.170 -0.006 0.000 0.283 439 I C -2.541 173.581 176.117 0.008 0.000 1.016 439 I CA -2.083 59.138 61.300 -0.132 0.000 1.151 439 I CB 2.379 40.075 38.000 -0.507 0.000 1.293 439 I HN 0.383 nan 8.210 nan 0.000 0.458 440 P HA 0.170 nan 4.420 nan 0.000 0.267 440 P C -0.021 177.175 177.300 -0.172 0.000 1.205 440 P CA -0.112 62.779 63.100 -0.347 0.000 0.765 440 P CB 1.024 32.584 31.700 -0.234 0.000 0.828 441 R N 0.767 121.145 120.500 -0.202 0.000 2.225 441 R HA 0.263 4.599 4.340 -0.006 0.000 0.194 441 R C 0.087 176.353 176.300 -0.056 0.000 0.949 441 R CA 1.018 57.069 56.100 -0.082 0.000 1.088 441 R CB 0.179 30.447 30.300 -0.054 0.000 1.106 441 R HN 0.395 nan 8.270 nan 0.000 0.566 442 T N -0.019 114.480 114.554 -0.091 0.000 2.886 442 T HA 0.603 4.949 4.350 -0.006 0.000 0.292 442 T C -1.253 173.428 174.700 -0.032 0.000 1.012 442 T CA -0.578 61.508 62.100 -0.024 0.000 0.982 442 T CB 2.518 71.387 68.868 0.001 0.000 1.018 442 T HN -0.250 nan 8.240 nan 0.000 0.451 443 V N 1.950 121.895 119.914 0.052 0.000 2.769 443 V HA 0.817 4.933 4.120 -0.006 0.000 0.312 443 V C -0.255 175.967 176.094 0.212 0.000 1.061 443 V CA -0.768 61.579 62.300 0.079 0.000 0.931 443 V CB 2.170 34.014 31.823 0.035 0.000 1.010 443 V HN 0.886 nan 8.190 nan 0.000 0.433 444 S N 4.122 119.926 115.700 0.173 0.000 2.532 444 S HA 0.697 5.163 4.470 -0.006 0.000 0.299 444 S C -1.057 173.664 174.600 0.202 0.000 1.105 444 S CA -0.593 57.720 58.200 0.189 0.000 1.018 444 S CB 0.835 64.092 63.200 0.095 0.000 1.021 444 S HN 0.476 nan 8.310 nan 0.000 0.483 445 I N 3.646 124.376 120.570 0.267 0.000 2.359 445 I HA 0.463 4.629 4.170 -0.006 0.000 0.294 445 I C 0.305 176.506 176.117 0.140 0.000 0.987 445 I CA -0.275 61.162 61.300 0.228 0.000 1.225 445 I CB 1.372 39.565 38.000 0.322 0.000 1.366 445 I HN 0.629 nan 8.210 nan 0.000 0.466 446 S N 7.102 122.869 115.700 0.110 0.000 2.538 446 S HA 0.871 5.337 4.470 -0.006 0.000 0.288 446 S C -0.911 173.730 174.600 0.069 0.000 1.108 446 S CA -0.496 57.750 58.200 0.077 0.000 0.971 446 S CB 1.260 64.488 63.200 0.047 0.000 1.041 446 S HN 0.446 nan 8.310 nan 0.000 0.483 447 L N 1.552 122.811 121.223 0.060 0.000 2.479 447 L HA 0.871 5.207 4.340 -0.006 0.000 0.255 447 L C -1.191 175.667 176.870 -0.021 0.000 1.026 447 L CA -0.863 53.980 54.840 0.004 0.000 0.842 447 L CB 1.674 43.720 42.059 -0.023 0.000 1.444 447 L HN 0.532 nan 8.230 nan 0.000 0.409 448 K N 0.024 120.359 120.400 -0.110 0.000 2.378 448 K HA 0.739 5.056 4.320 -0.006 0.000 0.252 448 K C -0.375 176.055 176.600 -0.283 0.000 0.931 448 K CA -0.078 56.125 56.287 -0.140 0.000 0.794 448 K CB 1.855 34.266 32.500 -0.150 0.000 1.181 448 K HN 1.022 nan 8.250 nan 0.000 0.425 449 T N 0.003 114.394 114.554 -0.271 0.000 2.770 449 T HA 0.272 4.619 4.350 -0.006 0.000 0.281 449 T C 1.543 176.052 174.700 -0.320 0.000 0.981 449 T CA 0.147 62.026 62.100 -0.369 0.000 0.955 449 T CB 1.013 69.728 68.868 -0.255 0.000 1.060 449 T HN 0.586 nan 8.240 nan 0.000 0.531 450 K N 0.261 120.522 120.400 -0.231 0.000 2.218 450 K HA -0.065 4.251 4.320 -0.006 0.000 0.205 450 K C 2.306 178.876 176.600 -0.050 0.000 1.046 450 K CA 2.056 58.255 56.287 -0.148 0.000 0.933 450 K CB -1.410 31.063 32.500 -0.044 0.000 0.728 450 K HN 0.915 nan 8.250 nan 0.000 0.454 451 S N -2.216 113.490 115.700 0.010 0.000 2.597 451 S HA 0.234 4.701 4.470 -0.006 0.000 0.224 451 S C 0.379 175.135 174.600 0.260 0.000 0.955 451 S CA 0.195 58.485 58.200 0.151 0.000 0.933 451 S CB -0.561 62.702 63.200 0.104 0.000 0.788 451 S HN 0.639 nan 8.310 nan 0.000 0.488 452 Y N 0.123 120.416 120.300 -0.010 0.000 4.668 452 Y HA -0.225 4.321 4.550 -0.006 0.000 0.234 452 Y C 0.432 176.332 175.900 0.001 0.000 1.056 452 Y CA 0.746 58.840 58.100 -0.010 0.000 2.025 452 Y CB -2.215 36.239 38.460 -0.010 0.000 1.613 452 Y HN 0.620 nan 8.280 nan 0.000 0.653 453 E N 0.830 121.093 120.200 0.104 0.000 2.344 453 E HA 0.415 4.761 4.350 -0.006 0.000 0.270 453 E C -0.323 176.327 176.600 0.084 0.000 1.021 453 E CA -0.268 56.181 56.400 0.082 0.000 0.887 453 E CB 0.727 30.499 29.700 0.119 0.000 0.997 453 E HN 0.104 nan 8.360 nan 0.000 0.429 454 V N 5.440 125.360 119.914 0.011 0.000 2.465 454 V HA 0.163 4.279 4.120 -0.006 0.000 0.279 454 V C -0.779 175.285 176.094 -0.050 0.000 1.045 454 V CA -0.232 62.080 62.300 0.020 0.000 0.938 454 V CB 0.331 32.150 31.823 -0.007 0.000 0.986 454 V HN 0.565 nan 8.190 nan 0.000 0.467 455 Y N 4.624 124.910 120.300 -0.024 0.000 2.376 455 Y HA 0.740 5.286 4.550 -0.006 0.000 0.340 455 Y C 0.421 176.319 175.900 -0.002 0.000 0.965 455 Y CA -0.882 57.220 58.100 0.004 0.000 1.078 455 Y CB 1.837 40.330 38.460 0.054 0.000 1.193 455 Y HN 0.661 nan 8.280 nan 0.000 0.452 456 R N 1.467 122.022 120.500 0.093 0.000 2.771 456 R HA 0.867 5.203 4.340 -0.006 0.000 0.274 456 R C -1.803 174.475 176.300 -0.036 0.000 0.987 456 R CA -1.361 54.762 56.100 0.039 0.000 0.908 456 R CB 2.676 32.980 30.300 0.007 0.000 1.213 456 R HN 0.550 nan 8.270 nan 0.000 0.468 457 K N 1.046 121.381 120.400 -0.108 0.000 2.525 457 K HA 0.377 4.694 4.320 -0.006 0.000 0.254 457 K C -1.645 174.707 176.600 -0.413 0.000 0.934 457 K CA -0.475 55.590 56.287 -0.370 0.000 0.802 457 K CB 2.280 34.392 32.500 -0.646 0.000 1.295 457 K HN 0.901 nan 8.250 nan 0.000 0.433 458 S N 1.188 116.665 115.700 -0.372 0.000 2.599 458 S HA 0.983 5.449 4.470 -0.006 0.000 0.287 458 S C -0.337 174.265 174.600 0.003 0.000 1.105 458 S CA -0.373 57.790 58.200 -0.061 0.000 0.899 458 S CB 2.037 65.248 63.200 0.018 0.000 1.100 458 S HN 0.934 nan 8.310 nan 0.000 0.482 459 G N 0.345 109.330 108.800 0.308 0.000 2.342 459 G HA2 0.584 4.540 3.960 -0.006 0.000 0.297 459 G HA3 0.584 4.540 3.960 -0.006 0.000 0.297 459 G C -3.611 171.427 174.900 0.230 0.000 1.313 459 G CA -0.842 44.435 45.100 0.295 0.000 0.830 459 G HN 0.650 nan 8.290 nan 0.000 0.506 460 P HA 0.424 nan 4.420 nan 0.000 0.272 460 P C -0.451 176.874 177.300 0.043 0.000 1.223 460 P CA -0.218 62.928 63.100 0.078 0.000 0.784 460 P CB 1.853 33.592 31.700 0.064 0.000 0.923 461 V N 1.662 121.586 119.914 0.017 0.000 2.555 461 V HA 0.676 4.793 4.120 -0.006 0.000 0.302 461 V C -0.230 175.891 176.094 0.045 0.000 1.038 461 V CA -0.930 61.372 62.300 0.004 0.000 0.887 461 V CB 1.459 33.274 31.823 -0.013 0.000 0.991 461 V HN 0.782 nan 8.190 nan 0.000 0.434 462 A N 5.488 128.340 122.820 0.053 0.000 2.332 462 A HA 0.617 4.933 4.320 -0.006 0.000 0.258 462 A C -1.104 176.574 177.584 0.156 0.000 1.087 462 A CA -0.168 51.920 52.037 0.084 0.000 0.802 462 A CB 0.390 19.419 19.000 0.048 0.000 1.042 462 A HN 1.219 nan 8.150 nan 0.000 0.489 463 Y N 0.100 120.416 120.300 0.026 0.000 2.376 463 Y HA 0.531 5.077 4.550 -0.006 0.000 0.340 463 Y C 0.274 176.197 175.900 0.038 0.000 0.965 463 Y CA -0.666 57.462 58.100 0.047 0.000 1.078 463 Y CB 1.787 40.278 38.460 0.051 0.000 1.193 463 Y HN 0.660 nan 8.280 nan 0.000 0.452 464 K N 4.454 124.502 120.400 -0.586 0.000 2.644 464 K HA 0.447 4.763 4.320 -0.006 0.000 0.198 464 K C -0.234 176.077 176.600 -0.481 0.000 1.113 464 K CA 0.186 56.180 56.287 -0.488 0.000 1.073 464 K CB 0.893 33.183 32.500 -0.351 0.000 0.811 464 K HN 0.949 nan 8.250 nan 0.000 0.508 465 G N 1.332 109.486 108.800 -1.077 0.000 2.662 465 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.686 465 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.686 465 G C 0.158 175.030 174.900 -0.046 0.000 1.271 465 G CA -0.626 44.232 45.100 -0.403 0.000 0.816 465 G HN 0.057 nan 8.290 nan 0.000 0.608 466 I N 0.697 121.332 120.570 0.108 0.000 2.361 466 I HA -0.072 4.094 4.170 -0.006 0.000 0.251 466 I C 2.183 178.320 176.117 0.034 0.000 1.133 466 I CA 1.976 63.354 61.300 0.130 0.000 1.413 466 I CB -0.235 37.846 38.000 0.136 0.000 1.073 466 I HN 0.525 nan 8.210 nan 0.000 0.424 467 N N -0.222 118.439 118.700 -0.065 0.000 2.459 467 N HA -0.085 4.651 4.740 -0.006 0.000 0.181 467 N C 0.931 176.110 175.510 -0.551 0.000 1.046 467 N CA 1.083 53.940 53.050 -0.321 0.000 0.904 467 N CB -0.209 37.979 38.487 -0.499 0.000 0.964 467 N HN 0.389 nan 8.380 nan 0.000 0.444 468 F N -0.592 119.339 119.950 -0.032 0.000 2.688 468 F HA 0.277 4.801 4.527 -0.004 0.000 0.310 468 F C 1.966 177.789 175.800 0.039 0.000 1.098 468 F CA -0.441 57.545 58.000 -0.024 0.000 1.228 468 F CB 0.276 39.224 39.000 -0.086 0.000 1.042 468 F HN -0.159 nan 8.300 nan 0.000 0.557 469 Q N 0.537 120.438 119.800 0.168 0.000 2.079 469 Q HA -0.144 4.192 4.340 -0.006 0.000 0.200 469 Q C 2.451 178.550 176.000 0.165 0.000 0.974 469 Q CA 2.120 58.030 55.803 0.179 0.000 0.840 469 Q CB -0.350 28.505 28.738 0.195 0.000 0.898 469 Q HN 0.212 nan 8.270 nan 0.000 0.430 470 S N -1.198 114.590 115.700 0.146 0.000 2.368 470 S HA -0.216 4.250 4.470 -0.006 0.000 0.224 470 S C 1.850 176.529 174.600 0.132 0.000 1.029 470 S CA 1.457 59.734 58.200 0.128 0.000 0.988 470 S CB -0.500 62.766 63.200 0.110 0.000 0.838 470 S HN 0.721 nan 8.310 nan 0.000 0.462 471 H N 0.957 120.069 119.070 0.070 0.000 2.319 471 H HA -0.015 4.537 4.556 -0.007 0.000 0.299 471 H C 2.181 177.542 175.328 0.054 0.000 1.092 471 H CA 2.128 58.217 56.048 0.068 0.000 1.302 471 H CB -0.042 29.786 29.762 0.110 0.000 1.373 471 H HN 0.317 nan 8.280 nan 0.000 0.497 472 E N 0.392 120.709 120.200 0.195 0.000 2.106 472 E HA -0.131 4.215 4.350 -0.006 0.000 0.192 472 E C 2.568 179.177 176.600 0.014 0.000 0.984 472 E CA 0.792 57.252 56.400 0.101 0.000 0.806 472 E CB -0.264 29.511 29.700 0.125 0.000 0.750 472 E HN 0.541 nan 8.360 nan 0.000 0.458 473 L N 0.215 121.457 121.223 0.033 0.000 2.017 473 L HA -0.190 4.146 4.340 -0.006 0.000 0.208 473 L C 2.536 179.376 176.870 -0.050 0.000 1.073 473 L CA 0.665 55.505 54.840 -0.000 0.000 0.745 473 L CB -0.421 41.667 42.059 0.049 0.000 0.894 473 L HN 0.143 nan 8.230 nan 0.000 0.432 474 L N -0.129 121.060 121.223 -0.057 0.000 2.093 474 L HA -0.180 4.156 4.340 -0.006 0.000 0.208 474 L C 2.499 179.280 176.870 -0.149 0.000 1.085 474 L CA 1.706 56.490 54.840 -0.093 0.000 0.755 474 L CB -0.547 41.448 42.059 -0.106 0.000 0.904 474 L HN 0.085 nan 8.230 nan 0.000 0.435 475 K N -1.115 119.167 120.400 -0.196 0.000 2.044 475 K HA -0.185 4.131 4.320 -0.006 0.000 0.210 475 K C 1.908 178.395 176.600 -0.189 0.000 1.049 475 K CA 1.953 58.129 56.287 -0.185 0.000 0.927 475 K CB -0.373 32.039 32.500 -0.147 0.000 0.713 475 K HN 0.276 nan 8.250 nan 0.000 0.443 476 V N 0.285 120.051 119.914 -0.247 0.000 2.379 476 V HA -0.134 3.982 4.120 -0.006 0.000 0.245 476 V C 2.378 178.122 176.094 -0.585 0.000 1.044 476 V CA 2.031 64.039 62.300 -0.486 0.000 1.036 476 V CB -0.828 30.679 31.823 -0.527 0.000 0.664 476 V HN 0.489 nan 8.190 nan 0.000 0.453 477 G N 0.250 108.872 108.800 -0.298 0.000 2.446 477 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.217 477 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.217 477 G C 1.592 176.471 174.900 -0.034 0.000 1.168 477 G CA 1.225 46.257 45.100 -0.112 0.000 0.771 477 G HN 0.474 nan 8.290 nan 0.000 0.551 478 I N 0.551 121.085 120.570 -0.059 0.000 2.179 478 I HA -0.171 3.996 4.170 -0.006 0.000 0.242 478 I C 2.707 178.839 176.117 0.024 0.000 1.088 478 I CA 1.587 62.879 61.300 -0.013 0.000 1.357 478 I CB -0.161 37.814 38.000 -0.042 0.000 1.051 478 I HN 0.133 nan 8.210 nan 0.000 0.409 479 K N 1.371 121.760 120.400 -0.019 0.000 2.032 479 K HA -0.202 4.114 4.320 -0.006 0.000 0.209 479 K C 1.911 178.665 176.600 0.256 0.000 1.048 479 K CA 2.018 58.345 56.287 0.066 0.000 0.927 479 K CB -0.532 31.970 32.500 0.002 0.000 0.712 479 K HN 0.093 nan 8.250 nan 0.000 0.441 480 F N 0.635 120.611 119.950 0.043 0.000 2.146 480 F HA -0.073 4.450 4.527 -0.006 0.000 0.298 480 F C 2.355 178.197 175.800 0.070 0.000 1.096 480 F CA 1.198 59.232 58.000 0.057 0.000 1.275 480 F CB -1.335 37.703 39.000 0.064 0.000 1.008 480 F HN 0.070 nan 8.300 nan 0.000 0.480 481 V N -1.548 118.529 119.914 0.271 0.000 2.515 481 V HA -0.179 3.937 4.120 -0.006 0.000 0.250 481 V C 2.181 178.369 176.094 0.157 0.000 1.058 481 V CA 2.045 64.467 62.300 0.204 0.000 1.064 481 V CB -1.809 30.125 31.823 0.185 0.000 0.675 481 V HN 0.423 nan 8.190 nan 0.000 0.461 482 T N -2.071 112.560 114.554 0.129 0.000 2.857 482 T HA -0.236 4.110 4.350 -0.006 0.000 0.266 482 T C 1.878 176.614 174.700 0.061 0.000 1.048 482 T CA 1.436 63.586 62.100 0.083 0.000 1.139 482 T CB -0.685 68.221 68.868 0.063 0.000 0.874 482 T HN 0.619 nan 8.240 nan 0.000 0.455 483 D N 1.701 122.159 120.400 0.097 0.000 2.104 483 D HA -0.126 4.510 4.640 -0.006 0.000 0.194 483 D C 2.098 178.420 176.300 0.037 0.000 0.994 483 D CA 1.195 55.239 54.000 0.072 0.000 0.830 483 D CB -0.257 40.606 40.800 0.106 0.000 0.959 483 D HN 0.443 nan 8.370 nan 0.000 0.452 484 L N 0.373 121.635 121.223 0.065 0.000 2.093 484 L HA -0.125 4.211 4.340 -0.006 0.000 0.208 484 L C 2.487 179.251 176.870 -0.176 0.000 1.085 484 L CA 0.934 55.806 54.840 0.054 0.000 0.755 484 L CB -0.524 41.627 42.059 0.154 0.000 0.904 484 L HN 0.045 nan 8.230 nan 0.000 0.435 485 D N 0.908 121.192 120.400 -0.193 0.000 2.123 485 D HA -0.190 4.446 4.640 -0.006 0.000 0.196 485 D C 2.201 178.239 176.300 -0.435 0.000 0.992 485 D CA 1.371 55.077 54.000 -0.490 0.000 0.833 485 D CB 0.058 40.780 40.800 -0.129 0.000 0.954 485 D HN 0.287 nan 8.370 nan 0.000 0.455 486 I N 0.285 120.736 120.570 -0.198 0.000 2.226 486 I HA -0.235 3.931 4.170 -0.006 0.000 0.245 486 I C 2.428 178.468 176.117 -0.128 0.000 1.100 486 I CA 0.987 62.209 61.300 -0.132 0.000 1.374 486 I CB -0.092 37.876 38.000 -0.054 0.000 1.057 486 I HN -0.058 nan 8.210 nan 0.000 0.413 487 K N 0.545 120.892 120.400 -0.088 0.000 2.209 487 K HA -0.093 4.223 4.320 -0.006 0.000 0.204 487 K C 1.864 178.479 176.600 0.025 0.000 1.048 487 K CA 1.272 57.575 56.287 0.027 0.000 0.940 487 K CB -0.330 32.273 32.500 0.172 0.000 0.729 487 K HN 0.415 nan 8.250 nan 0.000 0.451 488 G N 0.918 109.533 108.800 -0.309 0.000 3.026 488 G HA2 -0.060 3.897 3.960 -0.006 0.000 0.208 488 G HA3 -0.060 3.897 3.960 -0.006 0.000 0.208 488 G C 0.370 175.086 174.900 -0.306 0.000 1.169 488 G CA -0.105 44.737 45.100 -0.429 0.000 0.788 488 G HN 0.257 nan 8.290 nan 0.000 0.533 489 K N 1.080 121.348 120.400 -0.220 0.000 2.472 489 K HA 0.217 4.533 4.320 -0.006 0.000 0.280 489 K C 1.033 177.600 176.600 -0.055 0.000 1.028 489 K CA 0.165 56.372 56.287 -0.133 0.000 1.045 489 K CB -0.415 32.031 32.500 -0.089 0.000 0.902 489 K HN 0.332 nan 8.250 nan 0.000 0.478 490 N N -0.108 118.571 118.700 -0.034 0.000 2.850 490 N HA -0.147 4.590 4.740 -0.006 0.000 0.249 490 N C -0.661 174.862 175.510 0.022 0.000 1.060 490 N CA 1.666 54.716 53.050 -0.000 0.000 0.825 490 N CB -1.070 37.418 38.487 0.002 0.000 1.132 490 N HN 0.838 nan 8.380 nan 0.000 0.564 491 K N -0.199 120.219 120.400 0.031 0.000 2.400 491 K HA 0.412 4.728 4.320 -0.006 0.000 0.246 491 K C -0.037 176.618 176.600 0.090 0.000 0.995 491 K CA -0.587 55.744 56.287 0.073 0.000 0.840 491 K CB 1.836 34.410 32.500 0.123 0.000 1.293 491 K HN 0.001 nan 8.250 nan 0.000 0.445 492 S N 1.045 116.804 115.700 0.099 0.000 2.509 492 S HA -0.014 4.452 4.470 -0.006 0.000 0.287 492 S C -0.455 174.209 174.600 0.107 0.000 1.248 492 S CA 0.398 58.652 58.200 0.090 0.000 1.089 492 S CB -0.125 63.120 63.200 0.074 0.000 0.900 492 S HN 0.624 nan 8.310 nan 0.000 0.496 493 Y N 4.769 125.001 120.300 -0.113 0.000 3.062 493 Y HA 0.386 4.932 4.550 -0.007 0.000 0.137 493 Y C -0.562 175.168 175.900 -0.284 0.000 0.889 493 Y CA -0.366 57.558 58.100 -0.294 0.000 1.890 493 Y CB -0.012 38.174 38.460 -0.457 0.000 1.291 493 Y HN 0.668 nan 8.280 nan 0.000 0.281 494 Y N 3.512 123.882 120.300 0.117 0.000 2.326 494 Y HA 0.317 4.864 4.550 -0.006 0.000 0.333 494 Y C -1.955 173.942 175.900 -0.005 0.000 1.240 494 Y CA -2.211 55.899 58.100 0.017 0.000 1.365 494 Y CB -0.112 38.397 38.460 0.082 0.000 1.289 494 Y HN 0.107 nan 8.280 nan 0.000 0.548 495 P HA 0.170 nan 4.420 nan 0.000 0.279 495 P C -0.790 176.512 177.300 0.004 0.000 1.239 495 P CA -0.295 62.889 63.100 0.139 0.000 0.789 495 P CB 0.881 32.619 31.700 0.063 0.000 0.933 496 L N 1.828 123.054 121.223 0.005 0.000 2.464 496 L HA 0.174 4.510 4.340 -0.006 0.000 0.264 496 L C 1.779 178.536 176.870 -0.189 0.000 1.199 496 L CA 0.080 54.818 54.840 -0.171 0.000 0.818 496 L CB 0.120 42.086 42.059 -0.154 0.000 1.102 496 L HN 0.505 nan 8.230 nan 0.000 0.473 497 T N -2.469 111.912 114.554 -0.287 0.000 3.023 497 T HA 0.157 4.503 4.350 -0.006 0.000 0.253 497 T C 0.234 174.796 174.700 -0.230 0.000 1.038 497 T CA -0.189 61.725 62.100 -0.310 0.000 0.962 497 T CB 0.253 68.761 68.868 -0.601 0.000 1.018 497 T HN 0.558 nan 8.240 nan 0.000 0.521 498 K N 0.068 120.351 120.400 -0.194 0.000 2.572 498 K HA 0.572 4.888 4.320 -0.006 0.000 0.263 498 K C -2.592 173.956 176.600 -0.087 0.000 0.932 498 K CA -0.951 55.259 56.287 -0.129 0.000 0.838 498 K CB 2.232 34.679 32.500 -0.088 0.000 1.366 498 K HN 0.105 nan 8.250 nan 0.000 0.425 499 L N 2.498 123.699 121.223 -0.036 0.000 2.464 499 L HA 0.620 4.956 4.340 -0.006 0.000 0.266 499 L C -1.651 175.309 176.870 0.151 0.000 0.965 499 L CA 0.104 54.997 54.840 0.088 0.000 0.833 499 L CB 2.119 44.255 42.059 0.129 0.000 1.296 499 L HN 0.767 nan 8.230 nan 0.000 0.405 500 S N 4.497 120.266 115.700 0.115 0.000 2.564 500 S HA 0.786 5.253 4.470 -0.006 0.000 0.274 500 S C -0.916 173.692 174.600 0.014 0.000 1.124 500 S CA -0.810 57.335 58.200 -0.092 0.000 0.869 500 S CB 1.673 64.800 63.200 -0.122 0.000 1.105 500 S HN 0.855 nan 8.310 nan 0.000 0.472 501 M N 2.375 121.893 119.600 -0.137 0.000 2.253 501 M HA 0.565 5.041 4.480 -0.006 0.000 0.314 501 M C -1.684 174.600 176.300 -0.026 0.000 1.019 501 M CA -0.018 55.303 55.300 0.035 0.000 0.932 501 M CB 1.916 34.628 32.600 0.187 0.000 1.606 501 M HN 0.835 nan 8.290 nan 0.000 0.430 502 T N 5.879 120.452 114.554 0.031 0.000 2.841 502 T HA 0.520 4.866 4.350 -0.006 0.000 0.285 502 T C -0.377 174.344 174.700 0.035 0.000 0.991 502 T CA -0.467 61.653 62.100 0.033 0.000 0.966 502 T CB 1.140 70.031 68.868 0.037 0.000 0.962 502 T HN 0.612 nan 8.240 nan 0.000 0.438 503 I N 3.603 124.187 120.570 0.023 0.000 2.322 503 I HA 0.159 4.325 4.170 -0.006 0.000 0.292 503 I C 1.774 177.858 176.117 -0.054 0.000 1.060 503 I CA -0.249 60.990 61.300 -0.101 0.000 1.309 503 I CB 0.977 38.805 38.000 -0.287 0.000 1.415 503 I HN 0.813 nan 8.210 nan 0.000 0.492 504 T N 1.180 115.704 114.554 -0.050 0.000 3.057 504 T HA 0.192 4.539 4.350 -0.006 0.000 0.254 504 T C 0.704 175.424 174.700 0.034 0.000 1.094 504 T CA 0.091 62.207 62.100 0.027 0.000 1.088 504 T CB 0.046 68.933 68.868 0.033 0.000 0.934 504 T HN 0.474 nan 8.240 nan 0.000 0.497 505 N N 0.246 118.906 118.700 -0.066 0.000 2.336 505 N HA 0.502 5.238 4.740 -0.006 0.000 0.290 505 N C -2.063 173.357 175.510 -0.150 0.000 1.058 505 N CA -0.439 52.604 53.050 -0.013 0.000 0.865 505 N CB 2.195 40.678 38.487 -0.006 0.000 1.581 505 N HN 0.135 nan 8.380 nan 0.000 0.480 506 F N 0.182 120.141 119.950 0.016 0.000 2.563 506 F HA 0.327 4.850 4.527 -0.007 0.000 0.316 506 F C 0.061 175.851 175.800 -0.017 0.000 1.076 506 F CA -0.733 57.268 58.000 0.001 0.000 0.921 506 F CB 1.755 40.759 39.000 0.006 0.000 1.209 506 F HN 0.182 nan 8.300 nan 0.000 0.462 507 D N 2.648 123.136 120.400 0.147 0.000 2.177 507 D HA 0.496 5.132 4.640 -0.006 0.000 0.247 507 D C -0.539 175.801 176.300 0.066 0.000 1.063 507 D CA 0.089 54.129 54.000 0.067 0.000 0.867 507 D CB 1.677 42.471 40.800 -0.011 0.000 1.168 507 D HN 0.262 nan 8.370 nan 0.000 0.445 508 I N 3.323 123.915 120.570 0.038 0.000 2.382 508 I HA 0.233 4.399 4.170 -0.006 0.000 0.286 508 I C -0.474 175.647 176.117 0.007 0.000 1.002 508 I CA -0.733 60.575 61.300 0.014 0.000 1.135 508 I CB 1.363 39.356 38.000 -0.013 0.000 1.288 508 I HN 0.056 nan 8.210 nan 0.000 0.448 509 I N 4.978 125.554 120.570 0.009 0.000 2.321 509 I HA 0.267 4.433 4.170 -0.006 0.000 0.291 509 I C 0.025 176.158 176.117 0.027 0.000 0.998 509 I CA -0.582 60.728 61.300 0.016 0.000 1.227 509 I CB 0.765 38.776 38.000 0.019 0.000 1.368 509 I HN 0.449 nan 8.210 nan 0.000 0.466 510 D N 6.919 127.334 120.400 0.026 0.000 2.345 510 D HA 0.457 5.093 4.640 -0.006 0.000 0.247 510 D C 0.266 176.589 176.300 0.039 0.000 1.108 510 D CA 0.003 54.022 54.000 0.032 0.000 0.894 510 D CB 1.892 42.708 40.800 0.026 0.000 1.203 510 D HN 0.302 nan 8.370 nan 0.000 0.430 511 L N 0.000 121.251 121.223 0.047 0.000 2.949 511 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 511 L CA 0.000 54.868 54.840 0.047 0.000 0.813 511 L CB 0.000 42.091 42.059 0.054 0.000 0.961 511 L HN 0.000 nan 8.230 nan 0.000 0.502