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 2ik9_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TEWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FIS 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.562 174.700 -0.231 0.000 1.109 1 T CA 0.000 61.985 62.100 -0.191 0.000 1.349 1 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 2 Y N 2.576 122.905 120.300 0.048 0.000 2.316 2 Y HA 0.586 5.154 4.550 0.030 0.000 0.331 2 Y C 1.498 177.448 175.900 0.083 0.000 1.083 2 Y CA -0.333 57.802 58.100 0.059 0.000 1.206 2 Y CB 1.102 39.593 38.460 0.051 0.000 1.195 2 Y HN 0.828 nan 8.280 nan 0.000 0.497 3 T N -1.935 112.765 114.554 0.244 0.000 2.773 3 T HA 0.795 5.162 4.350 0.029 0.000 0.278 3 T C -0.279 174.535 174.700 0.190 0.000 1.011 3 T CA -0.961 61.251 62.100 0.188 0.000 1.014 3 T CB 1.604 70.537 68.868 0.109 0.000 1.293 3 T HN 0.520 nan 8.240 nan 0.000 0.554 4 T N -1.280 113.367 114.554 0.155 0.000 2.887 4 T HA 0.678 5.046 4.350 0.029 0.000 0.288 4 T C -0.727 174.037 174.700 0.106 0.000 1.021 4 T CA -1.016 61.170 62.100 0.142 0.000 1.000 4 T CB 1.833 70.800 68.868 0.164 0.000 1.034 4 T HN 0.899 nan 8.240 nan 0.000 0.467 5 R N 1.875 122.446 120.500 0.118 0.000 2.388 5 R HA 0.372 4.729 4.340 0.029 0.000 0.314 5 R C -0.733 175.633 176.300 0.111 0.000 0.959 5 R CA -0.522 55.640 56.100 0.103 0.000 0.851 5 R CB 1.251 31.607 30.300 0.094 0.000 1.168 5 R HN 0.838 nan 8.270 nan 0.000 0.472 6 Q N 4.937 124.780 119.800 0.072 0.000 2.257 6 Q HA 0.368 4.725 4.340 0.029 0.000 0.255 6 Q C -1.001 175.035 176.000 0.061 0.000 0.920 6 Q CA -0.545 55.283 55.803 0.042 0.000 0.927 6 Q CB 1.272 30.061 28.738 0.084 0.000 1.229 6 Q HN 0.623 nan 8.270 nan 0.000 0.433 7 I N 4.071 124.664 120.570 0.039 0.000 2.378 7 I HA 0.550 4.737 4.170 0.029 0.000 0.291 7 I C 0.487 176.663 176.117 0.097 0.000 0.992 7 I CA -0.056 61.286 61.300 0.071 0.000 1.154 7 I CB 1.513 39.571 38.000 0.097 0.000 1.315 7 I HN 0.974 nan 8.210 nan 0.000 0.448 8 G N 4.627 113.497 108.800 0.117 0.000 2.725 8 G HA2 0.015 3.992 3.960 0.029 0.000 0.220 8 G HA3 0.015 3.992 3.960 0.029 0.000 0.220 8 G C -0.597 174.424 174.900 0.201 0.000 1.357 8 G CA -0.303 44.885 45.100 0.148 0.000 0.866 8 G HN 0.994 nan 8.290 nan 0.000 0.548 9 A N -0.113 122.811 122.820 0.173 0.000 2.290 9 A HA 0.716 5.054 4.320 0.029 0.000 0.310 9 A C 0.618 178.237 177.584 0.059 0.000 1.202 9 A CA 0.533 52.642 52.037 0.121 0.000 0.837 9 A CB 0.840 19.880 19.000 0.066 0.000 1.139 9 A HN 1.073 nan 8.150 nan 0.000 0.509 10 K N 1.626 121.948 120.400 -0.129 0.000 2.518 10 K HA -0.022 4.315 4.320 0.029 0.000 0.276 10 K C 0.031 176.442 176.600 -0.315 0.000 0.974 10 K CA 1.201 57.096 56.287 -0.653 0.000 0.986 10 K CB -0.174 32.032 32.500 -0.489 0.000 0.901 10 K HN 0.862 nan 8.250 nan 0.000 0.497 11 N N 0.063 118.560 118.700 -0.337 0.000 2.869 11 N HA -0.204 4.554 4.740 0.029 0.000 0.249 11 N C -1.193 174.338 175.510 0.036 0.000 1.104 11 N CA 0.919 53.949 53.050 -0.034 0.000 0.760 11 N CB -1.349 37.201 38.487 0.105 0.000 1.108 11 N HN 0.791 nan 8.380 nan 0.000 0.555 12 T N -3.411 111.148 114.554 0.009 0.000 2.901 12 T HA 0.620 4.987 4.350 0.029 0.000 0.293 12 T C 0.875 175.627 174.700 0.085 0.000 1.084 12 T CA -1.069 61.071 62.100 0.066 0.000 1.008 12 T CB 1.734 70.648 68.868 0.077 0.000 1.170 12 T HN 0.037 nan 8.240 nan 0.000 0.509 13 L N 0.134 121.402 121.223 0.076 0.000 2.275 13 L HA 0.045 4.402 4.340 0.029 0.000 0.215 13 L C 2.242 179.163 176.870 0.084 0.000 1.119 13 L CA 1.144 56.025 54.840 0.068 0.000 0.790 13 L CB -0.446 41.645 42.059 0.053 0.000 0.919 13 L HN 0.711 nan 8.230 nan 0.000 0.443 14 E N -1.204 119.056 120.200 0.099 0.000 2.435 14 E HA -0.097 4.271 4.350 0.029 0.000 0.195 14 E C 0.092 176.773 176.600 0.134 0.000 1.029 14 E CA -0.014 56.445 56.400 0.099 0.000 0.865 14 E CB -0.074 29.680 29.700 0.089 0.000 0.833 14 E HN 0.289 nan 8.360 nan 0.000 0.510 15 Y N 2.249 122.560 120.300 0.019 0.000 2.526 15 Y HA 0.080 4.647 4.550 0.028 0.000 0.330 15 Y C -0.280 175.618 175.900 -0.004 0.000 1.156 15 Y CA 0.037 58.147 58.100 0.016 0.000 1.419 15 Y CB 0.309 38.775 38.460 0.010 0.000 1.250 15 Y HN -0.268 nan 8.280 nan 0.000 0.540 16 K N 4.848 124.998 120.400 -0.417 0.000 2.502 16 K HA 0.640 4.978 4.320 0.029 0.000 0.257 16 K C -1.829 174.411 176.600 -0.600 0.000 0.938 16 K CA -1.119 54.874 56.287 -0.491 0.000 0.819 16 K CB 2.569 34.925 32.500 -0.241 0.000 1.333 16 K HN 0.370 nan 8.250 nan 0.000 0.434 17 V N 3.125 122.694 119.914 -0.576 0.000 2.409 17 V HA 0.322 4.460 4.120 0.029 0.000 0.290 17 V C -1.292 174.635 176.094 -0.280 0.000 1.017 17 V CA -0.882 61.222 62.300 -0.327 0.000 0.841 17 V CB 0.543 32.209 31.823 -0.263 0.000 1.003 17 V HN 0.595 nan 8.190 nan 0.000 0.426 18 Y N 4.146 124.398 120.300 -0.079 0.000 2.310 18 Y HA 0.555 5.123 4.550 0.029 0.000 0.326 18 Y C 0.555 176.453 175.900 -0.002 0.000 1.151 18 Y CA -0.668 57.411 58.100 -0.034 0.000 1.195 18 Y CB 1.149 39.600 38.460 -0.015 0.000 1.210 18 Y HN 0.443 nan 8.280 nan 0.000 0.483 19 I N 3.219 123.879 120.570 0.150 0.000 2.395 19 I HA 0.186 4.373 4.170 0.029 0.000 0.289 19 I C -0.235 175.994 176.117 0.186 0.000 1.023 19 I CA -0.244 61.134 61.300 0.130 0.000 1.350 19 I CB 0.784 38.802 38.000 0.029 0.000 1.409 19 I HN 0.593 nan 8.210 nan 0.000 0.507 20 E N 5.928 126.250 120.200 0.203 0.000 2.207 20 E HA 0.451 4.818 4.350 0.029 0.000 0.270 20 E C -0.827 175.917 176.600 0.240 0.000 0.927 20 E CA -1.016 55.492 56.400 0.180 0.000 0.799 20 E CB 2.578 32.347 29.700 0.116 0.000 1.172 20 E HN 0.367 nan 8.360 nan 0.000 0.404 21 K N 1.939 122.433 120.400 0.157 0.000 2.324 21 K HA 0.139 4.476 4.320 0.029 0.000 0.253 21 K C -1.058 175.540 176.600 -0.003 0.000 0.932 21 K CA -0.445 55.854 56.287 0.020 0.000 0.799 21 K CB 0.923 33.411 32.500 -0.021 0.000 1.154 21 K HN 0.435 nan 8.250 nan 0.000 0.425 22 D N 2.983 123.358 120.400 -0.042 0.000 2.837 22 D HA -0.192 4.465 4.640 0.029 0.000 0.230 22 D C 0.597 176.895 176.300 -0.002 0.000 1.152 22 D CA 1.634 55.620 54.000 -0.024 0.000 0.736 22 D CB -1.423 39.364 40.800 -0.021 0.000 1.084 22 D HN 1.089 nan 8.370 nan 0.000 0.429 23 G N -0.567 108.240 108.800 0.011 0.000 2.155 23 G HA2 -0.364 3.613 3.960 0.029 0.000 0.257 23 G HA3 -0.364 3.613 3.960 0.029 0.000 0.257 23 G C 0.157 175.065 174.900 0.013 0.000 0.983 23 G CA 0.870 45.979 45.100 0.015 0.000 0.676 23 G HN 0.510 nan 8.290 nan 0.000 0.528 24 K N 0.458 120.871 120.400 0.021 0.000 2.378 24 K HA 0.481 4.818 4.320 0.029 0.000 0.252 24 K C -2.857 173.765 176.600 0.036 0.000 0.931 24 K CA -2.298 53.995 56.287 0.011 0.000 0.794 24 K CB 2.667 35.170 32.500 0.005 0.000 1.181 24 K HN -0.090 nan 8.250 nan 0.000 0.425 25 P HA -0.059 nan 4.420 nan 0.000 0.266 25 P C -0.711 176.642 177.300 0.089 0.000 1.195 25 P CA -0.351 62.781 63.100 0.053 0.000 0.768 25 P CB 0.613 32.275 31.700 -0.063 0.000 0.838 26 V N -0.217 119.784 119.914 0.145 0.000 3.126 26 V HA 0.641 4.779 4.120 0.029 0.000 0.314 26 V C -0.101 176.090 176.094 0.161 0.000 1.138 26 V CA -1.093 61.298 62.300 0.152 0.000 1.034 26 V CB 1.829 33.762 31.823 0.182 0.000 1.075 26 V HN 0.426 nan 8.190 nan 0.000 0.442 27 S N 1.084 116.880 115.700 0.161 0.000 2.488 27 S HA 0.495 4.983 4.470 0.029 0.000 0.278 27 S C 1.301 175.950 174.600 0.081 0.000 1.259 27 S CA 0.092 58.377 58.200 0.142 0.000 1.061 27 S CB 0.677 63.995 63.200 0.196 0.000 0.910 27 S HN 1.714 nan 8.310 nan 0.000 0.491 28 A N 5.380 128.220 122.820 0.032 0.000 2.067 28 A HA 0.072 4.409 4.320 0.029 0.000 0.219 28 A C 1.618 179.186 177.584 -0.025 0.000 1.158 28 A CA 0.836 52.853 52.037 -0.034 0.000 0.661 28 A CB -0.565 18.388 19.000 -0.078 0.000 0.801 28 A HN 0.957 nan 8.150 nan 0.000 0.452 29 F N -1.369 118.426 119.950 -0.258 0.000 2.220 29 F HA -0.048 4.493 4.527 0.023 0.000 0.290 29 F C 2.464 178.083 175.800 -0.302 0.000 1.080 29 F CA 0.926 58.697 58.000 -0.381 0.000 1.318 29 F CB 0.251 38.853 39.000 -0.663 0.000 1.063 29 F HN 0.322 nan 8.300 nan 0.000 0.498 30 H N -1.556 117.666 119.070 0.253 0.000 2.604 30 H HA 0.115 4.687 4.556 0.027 0.000 0.273 30 H C 0.708 176.163 175.328 0.211 0.000 0.971 30 H CA 0.466 56.679 56.048 0.275 0.000 1.249 30 H CB -0.080 29.849 29.762 0.278 0.000 1.449 30 H HN 0.279 nan 8.280 nan 0.000 0.512 31 D N 0.616 121.158 120.400 0.236 0.000 2.389 31 D HA 0.139 4.796 4.640 0.029 0.000 0.206 31 D C 0.542 176.927 176.300 0.141 0.000 1.055 31 D CA 0.111 54.236 54.000 0.209 0.000 0.856 31 D CB 1.138 42.063 40.800 0.209 0.000 0.957 31 D HN 0.248 nan 8.370 nan 0.000 0.509 32 I N 2.862 123.456 120.570 0.040 0.000 2.312 32 I HA 0.166 4.353 4.170 0.029 0.000 0.291 32 I C -2.274 173.816 176.117 -0.045 0.000 1.031 32 I CA -1.949 59.331 61.300 -0.035 0.000 1.293 32 I CB 1.199 39.065 38.000 -0.223 0.000 1.403 32 I HN -0.386 nan 8.210 nan 0.000 0.484 33 P HA -0.044 nan 4.420 nan 0.000 0.268 33 P C 0.591 177.816 177.300 -0.125 0.000 1.204 33 P CA -0.274 62.816 63.100 -0.016 0.000 0.768 33 P CB 0.715 32.450 31.700 0.058 0.000 0.842 34 L N 4.510 125.587 121.223 -0.244 0.000 2.013 34 L HA -0.125 4.232 4.340 0.029 0.000 0.212 34 L C 0.204 176.777 176.870 -0.495 0.000 1.073 34 L CA 1.836 56.403 54.840 -0.456 0.000 0.753 34 L CB -1.039 40.558 42.059 -0.769 0.000 0.890 34 L HN 0.278 nan 8.230 nan 0.000 0.432 35 Y N -1.238 118.927 120.300 -0.226 0.000 2.328 35 Y HA 0.498 5.065 4.550 0.029 0.000 0.337 35 Y C 1.121 176.919 175.900 -0.169 0.000 1.008 35 Y CA -0.213 57.720 58.100 -0.279 0.000 1.129 35 Y CB 1.192 39.465 38.460 -0.312 0.000 1.185 35 Y HN 0.038 nan 8.280 nan 0.000 0.476 36 A N 1.480 124.281 122.820 -0.031 0.000 1.975 36 A HA -0.025 4.313 4.320 0.029 0.000 0.215 36 A C 0.278 177.851 177.584 -0.018 0.000 1.170 36 A CA 1.426 53.461 52.037 -0.004 0.000 0.656 36 A CB 0.075 19.072 19.000 -0.006 0.000 0.821 36 A HN 0.651 nan 8.150 nan 0.000 0.449 37 D N -1.458 118.910 120.400 -0.053 0.000 2.337 37 D HA 0.180 4.837 4.640 0.029 0.000 0.238 37 D C 0.429 176.642 176.300 -0.145 0.000 1.331 37 D CA -0.370 53.580 54.000 -0.083 0.000 0.967 37 D CB 0.774 41.527 40.800 -0.077 0.000 1.382 37 D HN 0.123 nan 8.370 nan 0.000 0.549 38 K N 1.824 122.099 120.400 -0.209 0.000 2.097 38 K HA -0.164 4.173 4.320 0.029 0.000 0.206 38 K C 1.074 177.447 176.600 -0.380 0.000 1.049 38 K CA 1.504 57.495 56.287 -0.494 0.000 0.933 38 K CB 0.380 32.499 32.500 -0.636 0.000 0.717 38 K HN 0.138 nan 8.250 nan 0.000 0.442 39 E N 0.682 120.739 120.200 -0.238 0.000 2.085 39 E HA -0.136 4.232 4.350 0.029 0.000 0.194 39 E C 1.016 177.527 176.600 -0.149 0.000 0.994 39 E CA 1.220 57.516 56.400 -0.173 0.000 0.801 39 E CB -0.047 29.581 29.700 -0.120 0.000 0.743 39 E HN 0.332 nan 8.360 nan 0.000 0.453 40 N N 0.694 119.309 118.700 -0.142 0.000 2.235 40 N HA 0.041 4.798 4.740 0.029 0.000 0.209 40 N C -0.586 174.839 175.510 -0.142 0.000 1.122 40 N CA 0.017 53.000 53.050 -0.112 0.000 0.845 40 N CB 0.349 38.786 38.487 -0.083 0.000 1.004 40 N HN 0.081 nan 8.380 nan 0.000 0.499 41 N N 1.002 119.572 118.700 -0.216 0.000 2.727 41 N HA -0.168 4.589 4.740 0.029 0.000 0.249 41 N C -0.808 174.396 175.510 -0.510 0.000 1.048 41 N CA 0.693 53.533 53.050 -0.349 0.000 0.714 41 N CB -0.923 37.467 38.487 -0.163 0.000 0.959 41 N HN 0.277 nan 8.380 nan 0.000 0.544 42 I N 1.023 121.372 120.570 -0.370 0.000 2.325 42 I HA 0.292 4.479 4.170 0.029 0.000 0.291 42 I C 0.845 176.723 176.117 -0.397 0.000 1.019 42 I CA -0.273 60.867 61.300 -0.267 0.000 1.302 42 I CB -0.193 37.739 38.000 -0.113 0.000 1.401 42 I HN -0.103 nan 8.210 nan 0.000 0.485 43 F N 4.466 124.309 119.950 -0.178 0.000 2.432 43 F HA 0.389 4.933 4.527 0.030 0.000 0.329 43 F C 0.964 176.637 175.800 -0.211 0.000 1.076 43 F CA -0.695 57.068 58.000 -0.394 0.000 1.018 43 F CB 0.794 39.303 39.000 -0.819 0.000 1.201 43 F HN 0.349 nan 8.300 nan 0.000 0.489 44 N N 2.794 121.474 118.700 -0.034 0.000 2.422 44 N HA 0.225 4.982 4.740 0.029 0.000 0.264 44 N C -0.782 174.782 175.510 0.090 0.000 1.063 44 N CA -0.155 52.893 53.050 -0.002 0.000 0.959 44 N CB 1.369 39.818 38.487 -0.064 0.000 1.087 44 N HN 0.621 nan 8.380 nan 0.000 0.483 45 M N 2.722 122.381 119.600 0.098 0.000 2.238 45 M HA 0.289 4.787 4.480 0.029 0.000 0.350 45 M C -1.128 175.111 176.300 -0.103 0.000 1.138 45 M CA -0.760 54.575 55.300 0.059 0.000 1.040 45 M CB 1.025 33.616 32.600 -0.015 0.000 1.639 45 M HN 0.027 nan 8.290 nan 0.000 0.451 46 V N 6.113 125.937 119.914 -0.151 0.000 2.385 46 V HA 0.208 4.345 4.120 0.029 0.000 0.269 46 V C -0.106 175.851 176.094 -0.229 0.000 1.043 46 V CA -0.615 61.565 62.300 -0.201 0.000 0.906 46 V CB 0.969 32.674 31.823 -0.196 0.000 0.995 46 V HN 0.663 nan 8.190 nan 0.000 0.467 47 V N 5.586 125.358 119.914 -0.236 0.000 2.488 47 V HA 0.197 4.335 4.120 0.029 0.000 0.277 47 V C 0.906 176.888 176.094 -0.187 0.000 1.046 47 V CA 0.068 62.228 62.300 -0.234 0.000 0.986 47 V CB 1.076 32.740 31.823 -0.264 0.000 0.989 47 V HN 0.980 nan 8.190 nan 0.000 0.475 48 E N 3.880 123.981 120.200 -0.164 0.000 2.175 48 E HA 0.334 4.701 4.350 0.029 0.000 0.195 48 E C -0.118 176.425 176.600 -0.096 0.000 0.934 48 E CA 0.372 56.706 56.400 -0.110 0.000 0.870 48 E CB 0.652 30.299 29.700 -0.088 0.000 0.838 48 E HN 0.580 nan 8.360 nan 0.000 0.474 49 I N 2.419 122.908 120.570 -0.135 0.000 2.439 49 I HA 0.284 4.472 4.170 0.029 0.000 0.285 49 I C -2.625 173.388 176.117 -0.174 0.000 1.021 49 I CA -2.647 58.529 61.300 -0.208 0.000 1.091 49 I CB 2.057 39.749 38.000 -0.514 0.000 1.242 49 I HN -0.229 nan 8.210 nan 0.000 0.439 50 P HA 0.096 nan 4.420 nan 0.000 0.269 50 P C -0.398 176.827 177.300 -0.125 0.000 1.209 50 P CA -0.426 62.620 63.100 -0.091 0.000 0.776 50 P CB 0.532 32.222 31.700 -0.016 0.000 0.876 51 R N 2.762 123.139 120.500 -0.205 0.000 2.583 51 R HA -0.086 4.271 4.340 0.029 0.000 0.274 51 R C -0.044 176.135 176.300 -0.202 0.000 0.998 51 R CA 0.422 56.294 56.100 -0.379 0.000 1.081 51 R CB -0.237 29.621 30.300 -0.736 0.000 0.940 51 R HN 0.545 nan 8.270 nan 0.000 0.413 52 W N 0.698 121.925 121.300 -0.121 0.000 3.105 52 W HA -0.247 4.430 4.660 0.029 0.000 0.308 52 W C -0.005 176.308 176.519 -0.343 0.000 1.182 52 W CA 1.019 58.193 57.345 -0.285 0.000 0.612 52 W CB -2.832 26.492 29.460 -0.226 0.000 2.238 52 W HN 0.711 nan 8.180 nan 0.000 1.307 53 T N -2.598 111.981 114.554 0.041 0.000 2.949 53 T HA 0.686 5.053 4.350 0.029 0.000 0.287 53 T C 0.814 175.629 174.700 0.191 0.000 1.034 53 T CA 0.203 62.344 62.100 0.068 0.000 1.018 53 T CB 2.154 71.056 68.868 0.056 0.000 1.135 53 T HN -0.087 nan 8.240 nan 0.000 0.532 54 N N -0.339 118.509 118.700 0.247 0.000 2.445 54 N HA 0.360 5.117 4.740 0.029 0.000 0.204 54 N C 0.450 176.189 175.510 0.382 0.000 1.098 54 N CA -0.013 53.266 53.050 0.383 0.000 0.859 54 N CB 0.291 39.014 38.487 0.394 0.000 1.249 54 N HN 0.912 nan 8.380 nan 0.000 0.462 55 A N 1.301 124.285 122.820 0.274 0.000 2.548 55 A HA 0.022 4.360 4.320 0.029 0.000 0.247 55 A C 0.300 177.835 177.584 -0.082 0.000 1.067 55 A CA 0.319 52.306 52.037 -0.083 0.000 0.757 55 A CB -0.014 18.915 19.000 -0.120 0.000 0.996 55 A HN 0.169 nan 8.150 nan 0.000 0.504 56 K N 3.938 124.260 120.400 -0.129 0.000 2.187 56 K HA 0.337 4.674 4.320 0.029 0.000 0.242 56 K C -0.827 175.739 176.600 -0.056 0.000 1.179 56 K CA -0.069 56.203 56.287 -0.024 0.000 1.097 56 K CB -0.374 32.160 32.500 0.057 0.000 1.634 56 K HN 0.708 nan 8.250 nan 0.000 0.335 57 L N 3.054 124.241 121.223 -0.060 0.000 2.349 57 L HA 0.312 4.670 4.340 0.029 0.000 0.275 57 L C 0.056 176.912 176.870 -0.023 0.000 1.115 57 L CA -0.083 54.746 54.840 -0.018 0.000 0.820 57 L CB 0.918 42.992 42.059 0.026 0.000 1.135 57 L HN 0.479 nan 8.230 nan 0.000 0.445 58 E N 2.835 123.018 120.200 -0.029 0.000 2.356 58 E HA 0.411 4.779 4.350 0.029 0.000 0.275 58 E C -0.999 175.547 176.600 -0.089 0.000 0.904 58 E CA -0.920 55.453 56.400 -0.045 0.000 0.757 58 E CB 2.842 32.531 29.700 -0.019 0.000 1.232 58 E HN 0.418 nan 8.360 nan 0.000 0.442 59 I N 1.923 122.415 120.570 -0.130 0.000 2.821 59 I HA -0.072 4.116 4.170 0.029 0.000 0.294 59 I C 0.166 176.200 176.117 -0.138 0.000 1.210 59 I CA 1.003 62.204 61.300 -0.166 0.000 1.430 59 I CB 0.078 37.932 38.000 -0.242 0.000 1.356 59 I HN 0.370 nan 8.210 nan 0.000 0.563 60 T N 7.320 121.809 114.554 -0.109 0.000 2.762 60 T HA 0.168 4.535 4.350 0.029 0.000 0.303 60 T C 1.061 175.762 174.700 0.002 0.000 0.977 60 T CA -0.687 61.379 62.100 -0.056 0.000 0.961 60 T CB 0.902 69.734 68.868 -0.060 0.000 0.944 60 T HN 0.521 nan 8.240 nan 0.000 0.481 61 K N 1.946 122.367 120.400 0.036 0.000 2.147 61 K HA -0.106 4.231 4.320 0.029 0.000 0.205 61 K C 1.304 178.007 176.600 0.173 0.000 1.049 61 K CA 1.239 57.628 56.287 0.170 0.000 0.936 61 K CB 0.162 32.784 32.500 0.203 0.000 0.722 61 K HN 0.456 nan 8.250 nan 0.000 0.446 62 E N 0.553 120.815 120.200 0.104 0.000 2.479 62 E HA -0.002 4.365 4.350 0.029 0.000 0.193 62 E C -0.293 176.351 176.600 0.072 0.000 1.049 62 E CA 0.166 56.618 56.400 0.088 0.000 0.870 62 E CB 0.393 30.134 29.700 0.069 0.000 0.944 62 E HN 0.141 nan 8.360 nan 0.000 0.492 63 E N 0.245 120.486 120.200 0.068 0.000 2.191 63 E HA 0.210 4.578 4.350 0.029 0.000 0.274 63 E C -0.798 175.856 176.600 0.089 0.000 0.948 63 E CA -0.646 55.790 56.400 0.060 0.000 0.802 63 E CB 0.929 30.643 29.700 0.022 0.000 1.137 63 E HN -0.186 nan 8.360 nan 0.000 0.397 64 T N 5.695 120.312 114.554 0.104 0.000 2.867 64 T HA 0.119 4.486 4.350 0.029 0.000 0.297 64 T C 0.793 175.602 174.700 0.181 0.000 0.989 64 T CA 0.413 62.588 62.100 0.125 0.000 1.159 64 T CB -0.148 68.781 68.868 0.101 0.000 0.928 64 T HN 0.674 nan 8.240 nan 0.000 0.538 65 L N 1.713 123.042 121.223 0.175 0.000 4.884 65 L HA -0.288 4.070 4.340 0.029 0.000 0.430 65 L C 0.478 177.427 176.870 0.132 0.000 1.087 65 L CA 0.219 55.177 54.840 0.197 0.000 1.033 65 L CB -1.821 40.394 42.059 0.260 0.000 2.030 65 L HN 0.899 nan 8.230 nan 0.000 0.762 66 N N -2.037 116.708 118.700 0.075 0.000 2.714 66 N HA -0.112 4.645 4.740 0.029 0.000 0.253 66 N C -1.895 173.535 175.510 -0.132 0.000 1.024 66 N CA 0.984 54.033 53.050 -0.001 0.000 0.726 66 N CB -1.025 37.495 38.487 0.054 0.000 0.908 66 N HN 0.428 nan 8.380 nan 0.000 0.542 67 P HA 0.129 nan 4.420 nan 0.000 0.271 67 P C 0.676 177.773 177.300 -0.339 0.000 1.233 67 P CA -0.121 62.647 63.100 -0.552 0.000 0.789 67 P CB 0.828 31.816 31.700 -1.186 0.000 0.951 68 I N 1.913 122.294 120.570 -0.315 0.000 2.416 68 I HA 0.234 4.421 4.170 0.029 0.000 0.288 68 I C 0.637 176.617 176.117 -0.227 0.000 1.051 68 I CA 0.073 61.245 61.300 -0.213 0.000 1.375 68 I CB -0.053 37.851 38.000 -0.160 0.000 1.407 68 I HN 0.130 nan 8.210 nan 0.000 0.516 69 I N 5.411 125.907 120.570 -0.124 0.000 2.769 69 I HA 0.234 4.421 4.170 0.029 0.000 0.298 69 I C -0.245 175.880 176.117 0.013 0.000 1.128 69 I CA -0.830 60.436 61.300 -0.056 0.000 1.031 69 I CB 2.185 40.144 38.000 -0.070 0.000 1.235 69 I HN 0.522 nan 8.210 nan 0.000 0.423 70 Q N 3.181 123.024 119.800 0.071 0.000 2.289 70 Q HA 0.030 4.387 4.340 0.029 0.000 0.273 70 Q C -0.626 175.352 176.000 -0.036 0.000 1.029 70 Q CA -0.084 55.714 55.803 -0.008 0.000 0.896 70 Q CB 0.806 29.505 28.738 -0.066 0.000 1.182 70 Q HN 0.429 nan 8.270 nan 0.000 0.385 71 D N 1.656 122.028 120.400 -0.046 0.000 2.368 71 D HA 0.121 4.778 4.640 0.029 0.000 0.240 71 D C -0.698 175.577 176.300 -0.042 0.000 1.169 71 D CA 0.292 54.275 54.000 -0.028 0.000 0.906 71 D CB 0.851 41.647 40.800 -0.007 0.000 1.187 71 D HN 0.594 nan 8.370 nan 0.000 0.435 72 T N -1.047 113.497 114.554 -0.017 0.000 2.916 72 T HA 0.527 4.895 4.350 0.029 0.000 0.292 72 T C -0.563 174.136 174.700 -0.001 0.000 1.055 72 T CA -1.124 60.969 62.100 -0.011 0.000 1.009 72 T CB 1.539 70.408 68.868 0.002 0.000 1.118 72 T HN 0.321 nan 8.240 nan 0.000 0.497 73 K N 0.979 121.381 120.400 0.005 0.000 2.483 73 K HA 0.363 4.700 4.320 0.029 0.000 0.256 73 K C -0.467 176.139 176.600 0.011 0.000 0.961 73 K CA -0.712 55.579 56.287 0.005 0.000 0.873 73 K CB 0.350 32.852 32.500 0.004 0.000 1.107 73 K HN 0.753 nan 8.250 nan 0.000 0.432 74 K N 2.998 123.404 120.400 0.010 0.000 3.156 74 K HA -0.267 4.070 4.320 0.029 0.000 0.266 74 K C 0.582 177.193 176.600 0.018 0.000 0.966 74 K CA 0.723 57.018 56.287 0.013 0.000 0.719 74 K CB -1.684 30.823 32.500 0.012 0.000 1.333 74 K HN 1.171 nan 8.250 nan 0.000 0.468 75 G N -0.351 108.459 108.800 0.018 0.000 2.179 75 G HA2 -0.368 3.609 3.960 0.029 0.000 0.260 75 G HA3 -0.368 3.609 3.960 0.029 0.000 0.260 75 G C -0.079 174.837 174.900 0.027 0.000 0.977 75 G CA 0.809 45.922 45.100 0.021 0.000 0.641 75 G HN 0.387 nan 8.290 nan 0.000 0.533 76 K N 0.414 120.832 120.400 0.030 0.000 2.172 76 K HA 0.610 4.947 4.320 0.029 0.000 0.276 76 K C 0.792 177.415 176.600 0.037 0.000 1.013 76 K CA -0.832 55.482 56.287 0.045 0.000 0.913 76 K CB 1.470 34.003 32.500 0.055 0.000 1.055 76 K HN 0.196 nan 8.250 nan 0.000 0.461 77 L N 3.399 124.650 121.223 0.047 0.000 2.578 77 L HA -0.025 4.332 4.340 0.029 0.000 0.279 77 L C 0.630 177.469 176.870 -0.051 0.000 1.227 77 L CA 0.453 55.273 54.840 -0.034 0.000 0.900 77 L CB -0.063 41.984 42.059 -0.020 0.000 1.144 77 L HN 0.389 nan 8.230 nan 0.000 0.496 78 R N 3.544 123.941 120.500 -0.171 0.000 2.221 78 R HA 0.458 4.816 4.340 0.029 0.000 0.327 78 R C -1.232 174.899 176.300 -0.282 0.000 1.033 78 R CA -0.340 55.697 56.100 -0.106 0.000 0.887 78 R CB 0.809 31.076 30.300 -0.055 0.000 1.057 78 R HN 0.300 nan 8.270 nan 0.000 0.455 79 F N 1.753 121.741 119.950 0.063 0.000 2.493 79 F HA 0.266 4.811 4.527 0.030 0.000 0.329 79 F C 0.278 176.134 175.800 0.093 0.000 1.126 79 F CA -1.040 57.015 58.000 0.092 0.000 0.937 79 F CB 1.612 40.661 39.000 0.081 0.000 1.146 79 F HN 0.082 nan 8.300 nan 0.000 0.442 80 V N 4.772 124.875 119.914 0.315 0.000 2.637 80 V HA 0.226 4.364 4.120 0.029 0.000 0.296 80 V C 0.453 176.661 176.094 0.189 0.000 1.046 80 V CA -0.615 61.810 62.300 0.208 0.000 1.066 80 V CB 0.353 32.329 31.823 0.255 0.000 0.968 80 V HN 0.559 nan 8.190 nan 0.000 0.483 81 R N 3.003 123.537 120.500 0.056 0.000 2.528 81 R HA 0.325 4.682 4.340 0.029 0.000 0.271 81 R C -0.203 176.195 176.300 0.164 0.000 1.056 81 R CA -0.750 55.407 56.100 0.094 0.000 1.117 81 R CB 0.156 30.377 30.300 -0.131 0.000 1.085 81 R HN 0.602 nan 8.270 nan 0.000 0.530 82 N N 0.673 119.567 118.700 0.324 0.000 2.442 82 N HA 0.074 4.832 4.740 0.029 0.000 0.265 82 N C -0.673 175.147 175.510 0.517 0.000 1.138 82 N CA 0.121 53.416 53.050 0.408 0.000 0.956 82 N CB 0.600 39.275 38.487 0.313 0.000 1.067 82 N HN 0.355 nan 8.380 nan 0.000 0.474 83 C N 3.768 123.299 119.300 0.385 0.000 2.264 83 C HA 0.276 4.753 4.460 0.029 0.000 0.322 83 C C 0.603 175.672 174.990 0.130 0.000 1.210 83 C CA -1.189 57.956 59.018 0.213 0.000 1.539 83 C CB -1.396 26.357 27.740 0.022 0.000 2.167 83 C HN 0.649 nan 8.230 nan 0.000 0.463 84 F N 7.121 126.785 119.950 -0.477 0.000 2.635 84 F HA 0.170 4.715 4.527 0.029 0.000 0.379 84 F C -0.983 174.459 175.800 -0.598 0.000 1.094 84 F CA -0.942 56.446 58.000 -1.020 0.000 1.300 84 F CB 0.860 38.662 39.000 -1.997 0.000 1.035 84 F HN 0.476 nan 8.300 nan 0.000 0.581 85 P HA 0.053 nan 4.420 nan 0.000 0.256 85 P C -0.979 176.070 177.300 -0.419 0.000 1.384 85 P CA 0.297 62.451 63.100 -1.578 0.000 0.879 85 P CB -0.289 30.566 31.700 -1.408 0.000 1.403 86 H N -0.483 118.706 119.070 0.198 0.000 2.482 86 H HA 0.321 4.894 4.556 0.029 0.000 0.344 86 H C 0.070 175.702 175.328 0.506 0.000 1.151 86 H CA -0.355 55.911 56.048 0.364 0.000 1.300 86 H CB 0.897 30.898 29.762 0.398 0.000 1.494 86 H HN 0.084 nan 8.280 nan 0.000 0.542 87 H N 1.603 120.909 119.070 0.394 0.000 2.685 87 H HA 0.334 4.908 4.556 0.029 0.000 0.307 87 H C 0.629 176.180 175.328 0.371 0.000 1.017 87 H CA -0.169 56.004 56.048 0.208 0.000 1.237 87 H CB 0.053 29.773 29.762 -0.070 0.000 1.409 87 H HN 1.020 nan 8.280 nan 0.000 0.488 88 G N 3.202 112.222 108.800 0.366 0.000 2.574 88 G HA2 -0.371 3.606 3.960 0.029 0.000 0.282 88 G HA3 -0.371 3.606 3.960 0.029 0.000 0.282 88 G C -0.794 174.322 174.900 0.361 0.000 1.257 88 G CA 0.174 45.459 45.100 0.307 0.000 0.956 88 G HN 0.632 nan 8.290 nan 0.000 0.560 89 Y N 0.804 121.129 120.300 0.042 0.000 2.425 89 Y HA 0.406 4.972 4.550 0.027 0.000 0.331 89 Y C 1.892 177.458 175.900 -0.557 0.000 1.157 89 Y CA 0.559 58.390 58.100 -0.448 0.000 1.372 89 Y CB 0.767 38.981 38.460 -0.411 0.000 1.253 89 Y HN 0.614 nan 8.280 nan 0.000 0.536 90 I N -0.813 119.214 120.570 -0.905 0.000 3.928 90 I HA 0.309 4.497 4.170 0.029 0.000 0.335 90 I C -0.596 174.921 176.117 -0.999 0.000 1.325 90 I CA -0.052 60.755 61.300 -0.821 0.000 1.107 90 I CB -0.173 37.365 38.000 -0.770 0.000 1.014 90 I HN 0.488 nan 8.210 nan 0.000 0.400 91 H N -0.147 118.668 119.070 -0.424 0.000 2.865 91 H HA 0.453 5.026 4.556 0.029 0.000 0.372 91 H C -0.886 174.295 175.328 -0.246 0.000 1.173 91 H CA -0.888 54.981 56.048 -0.297 0.000 1.147 91 H CB 0.658 30.315 29.762 -0.175 0.000 1.805 91 H HN 0.015 nan 8.280 nan 0.000 0.553 92 N N 0.909 119.544 118.700 -0.108 0.000 2.452 92 N HA 0.071 4.828 4.740 0.029 0.000 0.266 92 N C -1.372 174.098 175.510 -0.067 0.000 1.175 92 N CA -0.029 52.949 53.050 -0.119 0.000 0.945 92 N CB 0.617 39.016 38.487 -0.148 0.000 1.063 92 N HN 0.400 nan 8.380 nan 0.000 0.472 93 Y N 1.839 122.010 120.300 -0.215 0.000 2.393 93 Y HA 0.684 5.251 4.550 0.027 0.000 0.341 93 Y C 0.435 176.192 175.900 -0.237 0.000 0.988 93 Y CA -0.235 57.740 58.100 -0.208 0.000 1.078 93 Y CB 1.211 39.540 38.460 -0.219 0.000 1.203 93 Y HN 0.563 nan 8.280 nan 0.000 0.453 94 G N 2.097 110.436 108.800 -0.768 0.000 2.635 94 G HA2 0.678 4.655 3.960 0.029 0.000 0.194 94 G HA3 0.678 4.655 3.960 0.029 0.000 0.194 94 G C -1.871 172.642 174.900 -0.644 0.000 1.198 94 G CA -0.246 44.526 45.100 -0.546 0.000 0.972 94 G HN 1.094 nan 8.290 nan 0.000 0.520 95 A N -1.388 121.141 122.820 -0.484 0.000 2.609 95 A HA 0.744 5.081 4.320 0.029 0.000 0.291 95 A C -2.013 175.353 177.584 -0.363 0.000 1.096 95 A CA -0.584 51.181 52.037 -0.454 0.000 0.684 95 A CB 1.139 19.948 19.000 -0.318 0.000 1.282 95 A HN 0.764 nan 8.150 nan 0.000 0.412 96 F N 1.766 121.550 119.950 -0.276 0.000 2.408 96 F HA 0.509 5.053 4.527 0.028 0.000 0.344 96 F C -1.749 173.913 175.800 -0.231 0.000 1.112 96 F CA -2.477 55.358 58.000 -0.274 0.000 1.096 96 F CB 1.131 39.929 39.000 -0.336 0.000 1.129 96 F HN 0.276 nan 8.300 nan 0.000 0.486 97 P HA 0.028 nan 4.420 nan 0.000 0.272 97 P C -0.791 176.361 177.300 -0.246 0.000 1.240 97 P CA -0.014 63.022 63.100 -0.106 0.000 0.791 97 P CB 0.625 32.243 31.700 -0.136 0.000 0.978 98 Q N -2.637 116.858 119.800 -0.507 0.000 2.481 98 Q HA -0.152 4.205 4.340 0.029 0.000 0.272 98 Q C -0.080 175.643 176.000 -0.462 0.000 1.157 98 Q CA 1.052 55.992 55.803 -1.438 0.000 0.935 98 Q CB -2.634 25.300 28.738 -1.338 0.000 1.338 98 Q HN 0.800 nan 8.270 nan 0.000 0.494 99 T N -3.472 111.086 114.554 0.006 0.000 2.906 99 T HA 0.716 5.084 4.350 0.029 0.000 0.295 99 T C -1.406 173.669 174.700 0.625 0.000 1.061 99 T CA -0.763 61.537 62.100 0.334 0.000 1.000 99 T CB 2.369 71.358 68.868 0.202 0.000 1.103 99 T HN 0.334 nan 8.240 nan 0.000 0.486 100 W N 1.506 123.027 121.300 0.369 0.000 3.544 100 W HA 0.402 5.069 4.660 0.013 0.000 0.326 100 W C -1.452 175.215 176.519 0.248 0.000 1.137 100 W CA -0.867 56.697 57.345 0.365 0.000 1.252 100 W CB 1.326 31.071 29.460 0.475 0.000 1.302 100 W HN 0.874 nan 8.180 nan 0.000 0.467 101 E N 3.954 124.129 120.200 -0.043 0.000 1.944 101 E HA -0.015 4.352 4.350 0.029 0.000 0.272 101 E C -0.277 175.923 176.600 -0.665 0.000 1.195 101 E CA -0.042 56.240 56.400 -0.196 0.000 0.926 101 E CB 0.593 30.267 29.700 -0.044 0.000 1.051 101 E HN 0.182 nan 8.360 nan 0.000 0.404 102 D N 4.835 124.804 120.400 -0.717 0.000 2.382 102 D HA -0.007 4.650 4.640 0.029 0.000 0.259 102 D C -1.464 174.532 176.300 -0.507 0.000 1.224 102 D CA -1.922 51.431 54.000 -1.079 0.000 0.894 102 D CB 1.085 41.561 40.800 -0.541 0.000 1.127 102 D HN 0.200 nan 8.370 nan 0.000 0.487 103 P HA 0.023 nan 4.420 nan 0.000 0.249 103 P C 0.317 177.579 177.300 -0.063 0.000 1.229 103 P CA 0.203 63.213 63.100 -0.151 0.000 0.788 103 P CB 0.529 32.185 31.700 -0.072 0.000 1.072 104 N N -0.358 118.295 118.700 -0.078 0.000 2.325 104 N HA 0.044 4.802 4.740 0.029 0.000 0.182 104 N C 0.413 175.898 175.510 -0.042 0.000 1.088 104 N CA 0.209 53.248 53.050 -0.018 0.000 0.879 104 N CB 0.428 38.934 38.487 0.031 0.000 0.983 104 N HN 0.052 nan 8.380 nan 0.000 0.471 105 V N 1.765 121.635 119.914 -0.073 0.000 2.555 105 V HA 0.089 4.227 4.120 0.029 0.000 0.286 105 V C 0.597 176.525 176.094 -0.277 0.000 1.044 105 V CA -0.237 61.956 62.300 -0.178 0.000 1.026 105 V CB 1.279 32.975 31.823 -0.213 0.000 0.981 105 V HN 0.041 nan 8.190 nan 0.000 0.480 106 S N 3.438 118.966 115.700 -0.287 0.000 2.513 106 S HA 0.377 4.864 4.470 0.029 0.000 0.276 106 S C -0.299 174.057 174.600 -0.406 0.000 1.254 106 S CA -0.325 57.744 58.200 -0.219 0.000 1.053 106 S CB 0.054 63.190 63.200 -0.107 0.000 0.958 106 S HN 0.816 nan 8.310 nan 0.000 0.491 107 H N 2.790 121.865 119.070 0.009 0.000 2.340 107 H HA 0.249 4.821 4.556 0.026 0.000 0.233 107 H C -1.780 173.558 175.328 0.017 0.000 1.435 107 H CA -1.581 54.479 56.048 0.020 0.000 1.389 107 H CB 0.532 30.312 29.762 0.030 0.000 1.491 107 H HN 0.416 nan 8.280 nan 0.000 0.518 108 P HA -0.149 nan 4.420 nan 0.000 0.221 108 P C 1.460 178.793 177.300 0.055 0.000 1.150 108 P CA 1.394 64.523 63.100 0.049 0.000 0.800 108 P CB 0.477 32.191 31.700 0.022 0.000 0.787 109 E N 0.569 120.811 120.200 0.070 0.000 2.076 109 E HA -0.111 4.256 4.350 0.029 0.000 0.190 109 E C 1.923 178.562 176.600 0.064 0.000 0.979 109 E CA 1.978 58.416 56.400 0.063 0.000 0.807 109 E CB -1.851 27.890 29.700 0.069 0.000 0.761 109 E HN 0.479 nan 8.360 nan 0.000 0.454 110 T N -4.004 110.600 114.554 0.083 0.000 3.054 110 T HA 0.318 4.686 4.350 0.029 0.000 0.259 110 T C 1.856 176.574 174.700 0.029 0.000 1.092 110 T CA 2.100 64.234 62.100 0.057 0.000 1.121 110 T CB 0.044 68.949 68.868 0.061 0.000 0.912 110 T HN 1.311 nan 8.240 nan 0.000 0.489 111 K N 0.199 120.632 120.400 0.055 0.000 3.274 111 K HA -0.005 4.332 4.320 0.029 0.000 0.300 111 K C 0.470 177.080 176.600 0.017 0.000 1.230 111 K CA 1.187 57.497 56.287 0.038 0.000 0.884 111 K CB -2.800 29.706 32.500 0.009 0.000 1.242 111 K HN 1.591 nan 8.250 nan 0.000 0.467 112 A N -0.077 122.745 122.820 0.004 0.000 2.440 112 A HA 0.616 4.953 4.320 0.029 0.000 0.251 112 A C 0.459 178.030 177.584 -0.023 0.000 1.089 112 A CA 0.428 52.408 52.037 -0.094 0.000 0.779 112 A CB 0.933 19.796 19.000 -0.227 0.000 1.022 112 A HN 1.272 nan 8.150 nan 0.000 0.492 113 V N 2.716 122.601 119.914 -0.049 0.000 2.487 113 V HA 0.536 4.673 4.120 0.029 0.000 0.298 113 V C 1.052 177.116 176.094 -0.049 0.000 1.028 113 V CA -0.243 62.060 62.300 0.004 0.000 0.860 113 V CB 1.403 33.224 31.823 -0.003 0.000 0.991 113 V HN 1.218 nan 8.190 nan 0.000 0.427 114 G N 2.451 111.236 108.800 -0.025 0.000 2.554 114 G HA2 0.212 4.189 3.960 0.029 0.000 0.238 114 G HA3 0.212 4.189 3.960 0.029 0.000 0.238 114 G C 0.480 175.333 174.900 -0.078 0.000 1.259 114 G CA 0.166 45.227 45.100 -0.065 0.000 0.843 114 G HN 0.943 nan 8.290 nan 0.000 0.582 115 D N -0.688 119.673 120.400 -0.066 0.000 2.328 115 D HA -0.035 4.623 4.640 0.029 0.000 0.221 115 D C 0.861 177.166 176.300 0.008 0.000 1.072 115 D CA -0.607 53.376 54.000 -0.029 0.000 0.850 115 D CB -0.248 40.542 40.800 -0.017 0.000 0.922 115 D HN 0.370 nan 8.370 nan 0.000 0.516 116 N N 0.799 119.473 118.700 -0.042 0.000 2.681 116 N HA -0.164 4.593 4.740 0.029 0.000 0.259 116 N C -1.726 173.952 175.510 0.281 0.000 1.066 116 N CA 0.855 53.992 53.050 0.146 0.000 0.717 116 N CB -1.087 37.534 38.487 0.223 0.000 0.885 116 N HN 0.330 nan 8.380 nan 0.000 0.547 117 D N -0.958 119.595 120.400 0.255 0.000 2.648 117 D HA 0.381 5.038 4.640 0.029 0.000 0.244 117 D C -2.726 173.704 176.300 0.216 0.000 1.244 117 D CA -0.802 53.320 54.000 0.204 0.000 0.772 117 D CB 1.009 41.848 40.800 0.065 0.000 1.379 117 D HN -0.046 nan 8.370 nan 0.000 0.428 118 P HA 0.111 nan 4.420 nan 0.000 0.268 118 P C 0.103 177.398 177.300 -0.009 0.000 1.208 118 P CA -0.237 62.870 63.100 0.012 0.000 0.777 118 P CB 0.629 32.195 31.700 -0.225 0.000 0.875 119 I N 2.351 122.927 120.570 0.010 0.000 2.648 119 I HA -0.006 4.181 4.170 0.029 0.000 0.284 119 I C 0.294 176.276 176.117 -0.225 0.000 1.153 119 I CA 0.142 61.414 61.300 -0.046 0.000 1.426 119 I CB 0.315 38.310 38.000 -0.009 0.000 1.381 119 I HN 0.252 nan 8.210 nan 0.000 0.571 120 D N 6.502 126.763 120.400 -0.232 0.000 2.304 120 D HA 0.319 4.977 4.640 0.029 0.000 0.247 120 D C -0.665 175.289 176.300 -0.577 0.000 1.089 120 D CA 0.011 53.766 54.000 -0.409 0.000 0.910 120 D CB 1.862 42.507 40.800 -0.258 0.000 1.199 120 D HN 0.128 nan 8.370 nan 0.000 0.426 121 V N 2.351 121.800 119.914 -0.775 0.000 2.577 121 V HA 0.295 4.432 4.120 0.029 0.000 0.303 121 V C -0.133 175.579 176.094 -0.636 0.000 1.042 121 V CA -0.810 61.032 62.300 -0.763 0.000 0.872 121 V CB 1.805 33.032 31.823 -0.993 0.000 0.998 121 V HN 0.305 nan 8.190 nan 0.000 0.423 122 L N 4.115 125.058 121.223 -0.468 0.000 2.262 122 L HA 0.601 4.958 4.340 0.029 0.000 0.288 122 L C 0.065 176.755 176.870 -0.299 0.000 1.035 122 L CA -0.220 54.389 54.840 -0.385 0.000 0.820 122 L CB 1.260 42.962 42.059 -0.596 0.000 1.204 122 L HN 0.579 nan 8.230 nan 0.000 0.424 123 E N 4.729 124.802 120.200 -0.212 0.000 2.133 123 E HA 0.209 4.576 4.350 0.029 0.000 0.274 123 E C 0.295 176.810 176.600 -0.142 0.000 0.930 123 E CA -0.429 55.866 56.400 -0.175 0.000 0.770 123 E CB 1.994 31.596 29.700 -0.163 0.000 1.104 123 E HN 0.724 nan 8.360 nan 0.000 0.403 124 I N 1.470 121.928 120.570 -0.186 0.000 3.883 124 I HA 0.399 4.587 4.170 0.029 0.000 0.326 124 I C 0.857 176.855 176.117 -0.198 0.000 1.283 124 I CA -0.535 60.608 61.300 -0.261 0.000 1.161 124 I CB 0.397 38.080 38.000 -0.529 0.000 1.012 124 I HN 0.296 nan 8.210 nan 0.000 0.421 125 G N 2.009 110.759 108.800 -0.084 0.000 2.684 125 G HA2 0.088 4.066 3.960 0.029 0.000 0.255 125 G HA3 0.088 4.066 3.960 0.029 0.000 0.255 125 G C 0.770 175.702 174.900 0.054 0.000 1.219 125 G CA 0.266 45.392 45.100 0.042 0.000 0.901 125 G HN 0.617 nan 8.290 nan 0.000 0.548 126 E N -1.135 119.121 120.200 0.093 0.000 2.107 126 E HA -0.050 4.317 4.350 0.029 0.000 0.191 126 E C 0.641 177.255 176.600 0.024 0.000 0.982 126 E CA 0.921 57.365 56.400 0.074 0.000 0.809 126 E CB -0.287 29.464 29.700 0.085 0.000 0.756 126 E HN 0.260 nan 8.360 nan 0.000 0.459 127 T N 1.990 116.555 114.554 0.018 0.000 2.884 127 T HA 0.304 4.671 4.350 0.029 0.000 0.298 127 T C 0.302 174.989 174.700 -0.021 0.000 0.998 127 T CA -0.438 61.674 62.100 0.020 0.000 1.124 127 T CB 0.890 69.779 68.868 0.035 0.000 0.931 127 T HN 0.088 nan 8.240 nan 0.000 0.531 128 I N 2.913 123.479 120.570 -0.007 0.000 2.471 128 I HA 0.320 4.508 4.170 0.029 0.000 0.286 128 I C 1.022 177.147 176.117 0.014 0.000 1.079 128 I CA -0.426 60.854 61.300 -0.033 0.000 1.398 128 I CB 0.523 38.534 38.000 0.019 0.000 1.403 128 I HN 0.686 nan 8.210 nan 0.000 0.530 129 A N 6.961 129.762 122.820 -0.031 0.000 2.249 129 A HA 0.597 4.934 4.320 0.029 0.000 0.281 129 A C -0.772 176.841 177.584 0.050 0.000 1.127 129 A CA -0.140 51.873 52.037 -0.040 0.000 0.833 129 A CB 0.462 19.374 19.000 -0.147 0.000 1.140 129 A HN 0.694 nan 8.150 nan 0.000 0.502 130 Y N -2.760 117.531 120.300 -0.015 0.000 2.536 130 Y HA 0.653 5.220 4.550 0.029 0.000 0.347 130 Y C 0.037 175.934 175.900 -0.004 0.000 1.000 130 Y CA -1.005 57.096 58.100 0.002 0.000 1.051 130 Y CB 0.444 38.917 38.460 0.021 0.000 1.259 130 Y HN 0.442 nan 8.280 nan 0.000 0.468 131 T N 2.665 117.314 114.554 0.157 0.000 2.867 131 T HA 0.374 4.741 4.350 0.029 0.000 0.297 131 T C 1.135 175.890 174.700 0.092 0.000 0.989 131 T CA 1.536 63.681 62.100 0.075 0.000 1.159 131 T CB 0.099 69.056 68.868 0.148 0.000 0.928 131 T HN 1.453 nan 8.240 nan 0.000 0.538 132 G N 2.792 111.566 108.800 -0.042 0.000 2.195 132 G HA2 -0.255 3.722 3.960 0.029 0.000 0.246 132 G HA3 -0.255 3.722 3.960 0.029 0.000 0.246 132 G C 0.159 174.994 174.900 -0.108 0.000 0.984 132 G CA 0.220 45.300 45.100 -0.034 0.000 0.633 132 G HN 0.822 nan 8.290 nan 0.000 0.525 133 Q N 0.492 120.043 119.800 -0.415 0.000 2.330 133 Q HA 0.414 4.771 4.340 0.029 0.000 0.279 133 Q C -0.070 175.734 176.000 -0.326 0.000 1.024 133 Q CA 0.053 55.451 55.803 -0.675 0.000 0.900 133 Q CB 0.703 28.657 28.738 -1.307 0.000 1.221 133 Q HN 0.289 nan 8.270 nan 0.000 0.396 134 V N 5.827 125.626 119.914 -0.193 0.000 2.328 134 V HA 0.292 4.429 4.120 0.029 0.000 0.278 134 V C -0.333 175.711 176.094 -0.083 0.000 1.021 134 V CA -0.428 61.769 62.300 -0.171 0.000 0.838 134 V CB 0.885 32.545 31.823 -0.272 0.000 0.999 134 V HN 0.778 nan 8.190 nan 0.000 0.447 135 K N 3.904 124.249 120.400 -0.092 0.000 2.281 135 K HA 0.748 5.085 4.320 0.029 0.000 0.242 135 K C -0.849 175.752 176.600 0.001 0.000 0.971 135 K CA -1.008 55.255 56.287 -0.039 0.000 0.834 135 K CB 2.143 34.603 32.500 -0.066 0.000 1.181 135 K HN 0.463 nan 8.250 nan 0.000 0.435 136 Q N 1.259 121.072 119.800 0.022 0.000 2.278 136 Q HA 0.404 4.762 4.340 0.029 0.000 0.257 136 Q C -0.671 175.358 176.000 0.049 0.000 0.928 136 Q CA -1.038 54.788 55.803 0.038 0.000 0.932 136 Q CB 1.965 30.721 28.738 0.029 0.000 1.221 136 Q HN 0.575 nan 8.270 nan 0.000 0.434 137 V N -0.774 119.197 119.914 0.095 0.000 2.962 137 V HA 0.617 4.754 4.120 0.029 0.000 0.313 137 V C -1.130 175.065 176.094 0.169 0.000 1.099 137 V CA -1.195 61.176 62.300 0.118 0.000 0.971 137 V CB 2.128 34.033 31.823 0.137 0.000 1.028 137 V HN 0.602 nan 8.190 nan 0.000 0.430 138 K N 2.433 122.912 120.400 0.132 0.000 2.156 138 K HA 0.807 5.145 4.320 0.029 0.000 0.271 138 K C -0.030 176.682 176.600 0.187 0.000 0.995 138 K CA -0.106 56.274 56.287 0.155 0.000 0.890 138 K CB 1.919 34.468 32.500 0.082 0.000 1.073 138 K HN 1.116 nan 8.250 nan 0.000 0.454 139 A N 3.369 126.351 122.820 0.270 0.000 2.363 139 A HA 0.273 4.611 4.320 0.029 0.000 0.270 139 A C 0.499 178.147 177.584 0.107 0.000 1.121 139 A CA -0.320 51.823 52.037 0.177 0.000 0.800 139 A CB 0.013 19.134 19.000 0.202 0.000 1.052 139 A HN 0.859 nan 8.150 nan 0.000 0.493 140 L N 1.873 123.126 121.223 0.051 0.000 2.609 140 L HA 0.437 4.794 4.340 0.029 0.000 0.230 140 L C 1.158 178.047 176.870 0.031 0.000 1.064 140 L CA 0.672 55.535 54.840 0.038 0.000 0.873 140 L CB 0.242 42.309 42.059 0.013 0.000 1.139 140 L HN 0.885 nan 8.230 nan 0.000 0.490 141 G N -0.242 108.569 108.800 0.018 0.000 2.340 141 G HA2 0.476 4.453 3.960 0.029 0.000 0.299 141 G HA3 0.476 4.453 3.960 0.029 0.000 0.299 141 G C -2.176 172.737 174.900 0.023 0.000 1.291 141 G CA -0.333 44.779 45.100 0.020 0.000 0.841 141 G HN -0.132 nan 8.290 nan 0.000 0.500 142 I N -0.612 119.989 120.570 0.052 0.000 2.842 142 I HA 0.654 4.842 4.170 0.029 0.000 0.297 142 I C -1.145 175.092 176.117 0.200 0.000 1.380 142 I CA -1.061 60.317 61.300 0.130 0.000 1.018 142 I CB 2.127 40.245 38.000 0.197 0.000 1.311 142 I HN 0.637 nan 8.210 nan 0.000 0.439 143 M N 5.446 125.190 119.600 0.240 0.000 2.662 143 M HA 0.717 5.214 4.480 0.029 0.000 0.310 143 M C -0.800 175.656 176.300 0.260 0.000 1.204 143 M CA -0.729 54.732 55.300 0.268 0.000 0.891 143 M CB 2.202 34.903 32.600 0.168 0.000 1.732 143 M HN 0.584 nan 8.290 nan 0.000 0.467 144 A N 2.432 125.289 122.820 0.063 0.000 2.285 144 A HA 0.711 5.049 4.320 0.029 0.000 0.310 144 A C -1.425 175.909 177.584 -0.416 0.000 1.266 144 A CA -0.555 51.165 52.037 -0.528 0.000 0.832 144 A CB 0.598 18.893 19.000 -1.174 0.000 1.163 144 A HN 0.723 nan 8.150 nan 0.000 0.499 145 L N 2.807 123.702 121.223 -0.547 0.000 2.307 145 L HA 0.678 5.036 4.340 0.029 0.000 0.282 145 L C -0.810 175.742 176.870 -0.530 0.000 1.051 145 L CA -0.612 53.766 54.840 -0.770 0.000 0.804 145 L CB 1.437 43.028 42.059 -0.781 0.000 1.197 145 L HN 0.609 nan 8.230 nan 0.000 0.431 146 L N 5.239 126.187 121.223 -0.459 0.000 2.280 146 L HA 0.521 4.879 4.340 0.029 0.000 0.287 146 L C -1.224 175.504 176.870 -0.238 0.000 1.023 146 L CA 0.162 54.816 54.840 -0.310 0.000 0.819 146 L CB 0.925 42.829 42.059 -0.259 0.000 1.212 146 L HN 0.650 nan 8.230 nan 0.000 0.420 147 D N 4.480 124.771 120.400 -0.181 0.000 2.620 147 D HA 0.181 4.839 4.640 0.029 0.000 0.252 147 D C -0.073 176.167 176.300 -0.101 0.000 1.207 147 D CA -0.168 53.757 54.000 -0.126 0.000 0.884 147 D CB 1.184 41.933 40.800 -0.085 0.000 1.262 147 D HN 0.673 nan 8.370 nan 0.000 0.552 148 E N 2.622 122.766 120.200 -0.093 0.000 2.269 148 E HA -0.258 4.110 4.350 0.029 0.000 0.223 148 E C 0.852 177.411 176.600 -0.068 0.000 1.244 148 E CA 1.181 57.537 56.400 -0.074 0.000 0.713 148 E CB -1.291 28.370 29.700 -0.065 0.000 1.178 148 E HN 0.948 nan 8.360 nan 0.000 0.370 149 G N -0.473 108.279 108.800 -0.080 0.000 2.179 149 G HA2 -0.339 3.638 3.960 0.029 0.000 0.260 149 G HA3 -0.339 3.638 3.960 0.029 0.000 0.260 149 G C -0.031 174.820 174.900 -0.082 0.000 0.977 149 G CA 0.494 45.550 45.100 -0.074 0.000 0.641 149 G HN 0.433 nan 8.290 nan 0.000 0.533 150 E N 0.554 120.697 120.200 -0.095 0.000 2.191 150 E HA 0.517 4.884 4.350 0.029 0.000 0.274 150 E C -0.501 176.002 176.600 -0.162 0.000 0.948 150 E CA -0.489 55.850 56.400 -0.102 0.000 0.802 150 E CB 1.323 30.981 29.700 -0.070 0.000 1.137 150 E HN 0.091 nan 8.360 nan 0.000 0.397 151 T N 2.856 117.294 114.554 -0.193 0.000 2.749 151 T HA 0.156 4.524 4.350 0.029 0.000 0.295 151 T C -0.354 174.178 174.700 -0.280 0.000 0.936 151 T CA -0.331 61.580 62.100 -0.316 0.000 1.060 151 T CB 0.323 68.956 68.868 -0.391 0.000 0.904 151 T HN 0.335 nan 8.240 nan 0.000 0.500 152 E N 2.814 122.820 120.200 -0.322 0.000 2.149 152 E HA 0.177 4.544 4.350 0.029 0.000 0.255 152 E C -0.851 175.602 176.600 -0.245 0.000 0.888 152 E CA -0.554 55.725 56.400 -0.201 0.000 0.742 152 E CB 0.962 30.577 29.700 -0.142 0.000 1.164 152 E HN 0.593 nan 8.360 nan 0.000 0.422 153 W N 3.225 124.463 121.300 -0.104 0.000 2.216 153 W HA 0.125 4.800 4.660 0.026 0.000 0.326 153 W C 0.475 176.902 176.519 -0.154 0.000 1.319 153 W CA -0.384 56.909 57.345 -0.086 0.000 1.213 153 W CB 0.675 30.111 29.460 -0.040 0.000 1.171 153 W HN 0.012 nan 8.180 nan 0.000 0.557 154 K N 3.733 124.180 120.400 0.078 0.000 2.507 154 K HA 0.338 4.675 4.320 0.029 0.000 0.253 154 K C -0.903 175.647 176.600 -0.084 0.000 0.969 154 K CA -0.873 55.343 56.287 -0.118 0.000 0.908 154 K CB 1.053 33.388 32.500 -0.275 0.000 1.127 154 K HN 0.195 nan 8.250 nan 0.000 0.437 155 V N 4.699 124.502 119.914 -0.186 0.000 2.555 155 V HA 0.255 4.392 4.120 0.029 0.000 0.286 155 V C 0.723 176.677 176.094 -0.233 0.000 1.044 155 V CA -0.531 61.654 62.300 -0.191 0.000 1.026 155 V CB 0.545 32.184 31.823 -0.305 0.000 0.981 155 V HN 0.523 nan 8.190 nan 0.000 0.480 156 I N 4.708 125.187 120.570 -0.152 0.000 2.325 156 I HA 0.655 4.842 4.170 0.029 0.000 0.291 156 I C 0.410 176.451 176.117 -0.126 0.000 1.019 156 I CA 0.312 61.513 61.300 -0.166 0.000 1.302 156 I CB 1.128 39.055 38.000 -0.122 0.000 1.401 156 I HN 0.752 nan 8.210 nan 0.000 0.485 157 A N 7.066 129.796 122.820 -0.151 0.000 2.566 157 A HA 0.886 5.224 4.320 0.029 0.000 0.292 157 A C -1.353 176.174 177.584 -0.095 0.000 1.112 157 A CA -0.560 51.428 52.037 -0.081 0.000 0.707 157 A CB 1.804 20.768 19.000 -0.060 0.000 1.302 157 A HN 0.664 nan 8.150 nan 0.000 0.409 158 I N 0.447 120.995 120.570 -0.037 0.000 2.619 158 I HA 0.309 4.497 4.170 0.029 0.000 0.292 158 I C -0.995 175.122 176.117 -0.001 0.000 1.100 158 I CA -0.550 60.727 61.300 -0.039 0.000 1.043 158 I CB 1.776 39.761 38.000 -0.025 0.000 1.239 158 I HN 0.750 nan 8.210 nan 0.000 0.420 159 D N 6.703 127.097 120.400 -0.010 0.000 2.487 159 D HA -0.009 4.648 4.640 0.029 0.000 0.243 159 D C 1.437 177.746 176.300 0.015 0.000 1.154 159 D CA 0.302 54.304 54.000 0.003 0.000 0.876 159 D CB 0.867 41.663 40.800 -0.006 0.000 1.161 159 D HN 0.545 nan 8.370 nan 0.000 0.478 160 I N 1.371 121.953 120.570 0.020 0.000 2.700 160 I HA -0.188 4.000 4.170 0.029 0.000 0.261 160 I C 0.994 177.118 176.117 0.013 0.000 1.219 160 I CA 0.729 62.039 61.300 0.017 0.000 1.463 160 I CB -0.186 37.822 38.000 0.014 0.000 1.092 160 I HN 0.099 nan 8.210 nan 0.000 0.452 161 N N 1.119 119.828 118.700 0.016 0.000 2.412 161 N HA -0.015 4.743 4.740 0.029 0.000 0.184 161 N C 0.308 175.828 175.510 0.017 0.000 1.101 161 N CA 0.366 53.426 53.050 0.017 0.000 0.881 161 N CB -0.352 38.149 38.487 0.022 0.000 0.969 161 N HN 0.527 nan 8.380 nan 0.000 0.459 162 D N 1.360 121.771 120.400 0.019 0.000 2.455 162 D HA 0.008 4.665 4.640 0.029 0.000 0.241 162 D C -1.478 174.830 176.300 0.013 0.000 1.138 162 D CA -1.466 52.550 54.000 0.027 0.000 0.877 162 D CB 1.853 42.681 40.800 0.046 0.000 1.187 162 D HN -0.025 nan 8.370 nan 0.000 0.451 163 P HA -0.121 nan 4.420 nan 0.000 0.217 163 P C 1.307 178.582 177.300 -0.041 0.000 1.148 163 P CA 0.985 64.078 63.100 -0.011 0.000 0.828 163 P CB 0.196 31.891 31.700 -0.009 0.000 0.783 164 L N -2.073 119.121 121.223 -0.048 0.000 2.554 164 L HA 0.082 4.440 4.340 0.029 0.000 0.226 164 L C 2.294 179.108 176.870 -0.094 0.000 1.137 164 L CA 0.348 55.113 54.840 -0.125 0.000 0.863 164 L CB -0.767 41.203 42.059 -0.149 0.000 0.985 164 L HN -0.060 nan 8.230 nan 0.000 0.451 165 A N 1.437 124.240 122.820 -0.028 0.000 1.903 165 A HA -0.175 4.162 4.320 0.029 0.000 0.219 165 A C -0.144 177.424 177.584 -0.027 0.000 1.191 165 A CA 1.844 53.874 52.037 -0.011 0.000 0.638 165 A CB -1.740 17.262 19.000 0.003 0.000 0.823 165 A HN 0.277 nan 8.150 nan 0.000 0.451 166 P HA -0.117 nan 4.420 nan 0.000 0.221 166 P C 0.885 178.161 177.300 -0.040 0.000 1.145 166 P CA 1.372 64.454 63.100 -0.031 0.000 0.795 166 P CB -0.027 31.655 31.700 -0.030 0.000 0.775 167 K N -1.338 119.002 120.400 -0.101 0.000 2.393 167 K HA 0.154 4.492 4.320 0.029 0.000 0.193 167 K C 0.282 176.852 176.600 -0.050 0.000 1.026 167 K CA 0.125 56.338 56.287 -0.123 0.000 1.064 167 K CB 0.122 32.394 32.500 -0.382 0.000 0.833 167 K HN 0.182 nan 8.250 nan 0.000 0.521 168 L N 1.922 123.131 121.223 -0.023 0.000 2.283 168 L HA 0.248 4.605 4.340 0.029 0.000 0.281 168 L C 0.401 177.308 176.870 0.061 0.000 1.033 168 L CA -0.374 54.505 54.840 0.064 0.000 0.848 168 L CB 0.891 42.998 42.059 0.081 0.000 1.226 168 L HN 0.089 nan 8.230 nan 0.000 0.429 169 N N 0.450 119.196 118.700 0.076 0.000 2.297 169 N HA 0.130 4.887 4.740 0.029 0.000 0.208 169 N C -0.338 175.209 175.510 0.062 0.000 1.176 169 N CA 0.094 53.180 53.050 0.060 0.000 0.882 169 N CB 1.357 39.874 38.487 0.051 0.000 1.134 169 N HN 0.494 nan 8.380 nan 0.000 0.489 170 D N -0.499 119.944 120.400 0.070 0.000 2.626 170 D HA 0.212 4.869 4.640 0.029 0.000 0.278 170 D C 0.624 176.961 176.300 0.062 0.000 1.211 170 D CA -0.672 53.363 54.000 0.060 0.000 0.903 170 D CB 1.769 42.600 40.800 0.051 0.000 1.408 170 D HN -0.251 nan 8.370 nan 0.000 0.454 171 I N 1.440 122.036 120.570 0.043 0.000 2.335 171 I HA -0.174 4.013 4.170 0.029 0.000 0.251 171 I C 1.501 177.646 176.117 0.047 0.000 1.129 171 I CA 1.798 63.118 61.300 0.033 0.000 1.402 171 I CB -0.154 37.851 38.000 0.008 0.000 1.069 171 I HN 0.375 nan 8.210 nan 0.000 0.424 172 E N 0.375 120.604 120.200 0.047 0.000 2.204 172 E HA -0.179 4.188 4.350 0.029 0.000 0.194 172 E C 1.742 178.389 176.600 0.079 0.000 0.989 172 E CA 1.174 57.602 56.400 0.047 0.000 0.824 172 E CB -0.319 29.401 29.700 0.033 0.000 0.756 172 E HN 0.512 nan 8.360 nan 0.000 0.477 173 D N -0.176 120.298 120.400 0.124 0.000 2.219 173 D HA -0.086 4.571 4.640 0.029 0.000 0.205 173 D C 1.796 178.282 176.300 0.311 0.000 0.970 173 D CA 0.558 54.692 54.000 0.224 0.000 0.851 173 D CB 0.036 40.998 40.800 0.269 0.000 0.943 173 D HN 0.081 nan 8.370 nan 0.000 0.488 174 V N 0.963 121.015 119.914 0.229 0.000 2.407 174 V HA -0.210 3.927 4.120 0.029 0.000 0.248 174 V C 2.421 178.686 176.094 0.284 0.000 1.055 174 V CA 1.489 63.955 62.300 0.277 0.000 1.049 174 V CB -0.343 31.531 31.823 0.085 0.000 0.662 174 V HN 0.057 nan 8.190 nan 0.000 0.455 175 E N 0.518 120.808 120.200 0.150 0.000 2.152 175 E HA -0.189 4.178 4.350 0.029 0.000 0.192 175 E C 2.167 178.795 176.600 0.047 0.000 0.983 175 E CA 1.266 57.725 56.400 0.098 0.000 0.818 175 E CB -0.226 29.503 29.700 0.048 0.000 0.758 175 E HN 0.573 nan 8.360 nan 0.000 0.467 176 K N -1.143 119.251 120.400 -0.010 0.000 2.025 176 K HA -0.152 4.185 4.320 0.029 0.000 0.207 176 K C 1.316 177.711 176.600 -0.342 0.000 1.049 176 K CA 1.459 57.607 56.287 -0.232 0.000 0.933 176 K CB -0.154 32.104 32.500 -0.404 0.000 0.714 176 K HN 0.199 nan 8.250 nan 0.000 0.438 177 Y N -1.494 118.831 120.300 0.043 0.000 2.497 177 Y HA 0.164 4.731 4.550 0.029 0.000 0.265 177 Y C 0.128 175.793 175.900 -0.390 0.000 1.111 177 Y CA -0.014 57.991 58.100 -0.159 0.000 1.288 177 Y CB 0.659 38.998 38.460 -0.201 0.000 1.082 177 Y HN -0.078 nan 8.280 nan 0.000 0.536 178 F N 1.394 121.426 119.950 0.136 0.000 2.597 178 F HA 0.378 4.923 4.527 0.030 0.000 0.336 178 F C -2.566 173.269 175.800 0.059 0.000 1.432 178 F CA -3.093 54.964 58.000 0.095 0.000 1.120 178 F CB 0.195 39.251 39.000 0.093 0.000 1.253 178 F HN -0.207 nan 8.300 nan 0.000 0.546 179 P HA 0.152 nan 4.420 nan 0.000 0.264 179 P C 1.001 178.363 177.300 0.104 0.000 1.193 179 P CA 1.158 64.313 63.100 0.092 0.000 0.763 179 P CB 1.261 32.982 31.700 0.035 0.000 0.810 180 G N 2.386 111.242 108.800 0.093 0.000 2.217 180 G HA2 -0.333 3.644 3.960 0.029 0.000 0.246 180 G HA3 -0.333 3.644 3.960 0.029 0.000 0.246 180 G C 0.634 175.599 174.900 0.107 0.000 0.990 180 G CA 0.285 45.440 45.100 0.090 0.000 0.627 180 G HN 0.545 nan 8.290 nan 0.000 0.522 181 L N 0.880 122.183 121.223 0.135 0.000 2.056 181 L HA 0.296 4.654 4.340 0.029 0.000 0.207 181 L C 2.694 179.622 176.870 0.095 0.000 1.078 181 L CA 2.505 57.419 54.840 0.125 0.000 0.749 181 L CB -0.469 41.681 42.059 0.151 0.000 0.901 181 L HN 0.409 nan 8.230 nan 0.000 0.433 182 L N -0.867 120.400 121.223 0.073 0.000 2.093 182 L HA -0.176 4.182 4.340 0.029 0.000 0.208 182 L C 2.778 179.661 176.870 0.022 0.000 1.085 182 L CA 1.325 56.187 54.840 0.035 0.000 0.755 182 L CB -0.522 41.541 42.059 0.006 0.000 0.904 182 L HN 0.282 nan 8.230 nan 0.000 0.435 183 R N 0.267 120.789 120.500 0.036 0.000 2.081 183 R HA -0.176 4.181 4.340 0.029 0.000 0.235 183 R C 2.338 178.683 176.300 0.074 0.000 1.131 183 R CA 1.479 57.602 56.100 0.037 0.000 0.960 183 R CB -0.224 30.105 30.300 0.048 0.000 0.856 183 R HN 0.346 nan 8.270 nan 0.000 0.436 184 A N -0.304 122.578 122.820 0.103 0.000 1.930 184 A HA -0.112 4.226 4.320 0.029 0.000 0.217 184 A C 2.108 179.744 177.584 0.087 0.000 1.175 184 A CA 1.885 54.004 52.037 0.137 0.000 0.627 184 A CB -0.704 18.396 19.000 0.166 0.000 0.815 184 A HN 0.425 nan 8.150 nan 0.000 0.443 185 T N 0.434 115.060 114.554 0.120 0.000 2.746 185 T HA -0.176 4.191 4.350 0.029 0.000 0.267 185 T C 2.003 176.899 174.700 0.328 0.000 1.039 185 T CA 1.326 63.581 62.100 0.258 0.000 1.142 185 T CB -0.460 68.577 68.868 0.281 0.000 0.866 185 T HN 0.678 nan 8.240 nan 0.000 0.444 186 N N 1.046 119.807 118.700 0.101 0.000 2.069 186 N HA -0.194 4.563 4.740 0.029 0.000 0.191 186 N C 1.994 177.674 175.510 0.282 0.000 1.031 186 N CA 1.721 54.770 53.050 -0.002 0.000 0.852 186 N CB -0.142 38.230 38.487 -0.191 0.000 1.018 186 N HN 0.571 nan 8.380 nan 0.000 0.423 187 E N -0.499 119.820 120.200 0.199 0.000 2.058 187 E HA -0.216 4.151 4.350 0.029 0.000 0.194 187 E C 1.946 178.660 176.600 0.190 0.000 0.997 187 E CA 1.175 57.696 56.400 0.200 0.000 0.801 187 E CB -0.402 29.421 29.700 0.205 0.000 0.746 187 E HN 0.494 nan 8.360 nan 0.000 0.450 188 W N 0.058 121.308 121.300 -0.085 0.000 2.333 188 W HA -0.212 4.464 4.660 0.027 0.000 0.316 188 W C 1.820 178.181 176.519 -0.265 0.000 1.215 188 W CA 1.829 58.979 57.345 -0.325 0.000 1.278 188 W CB -0.432 28.630 29.460 -0.663 0.000 1.154 188 W HN 0.102 nan 8.180 nan 0.000 0.486 189 F N 0.155 120.319 119.950 0.356 0.000 2.407 189 F HA -0.037 4.507 4.527 0.029 0.000 0.299 189 F C 2.435 178.356 175.800 0.201 0.000 1.097 189 F CA 1.456 59.598 58.000 0.236 0.000 1.422 189 F CB -0.758 38.419 39.000 0.296 0.000 1.067 189 F HN -0.218 nan 8.300 nan 0.000 0.539 190 R N 0.431 121.142 120.500 0.352 0.000 2.066 190 R HA -0.089 4.268 4.340 0.029 0.000 0.232 190 R C 2.105 178.445 176.300 0.067 0.000 1.131 190 R CA 1.886 58.098 56.100 0.188 0.000 0.955 190 R CB -0.453 29.970 30.300 0.205 0.000 0.851 190 R HN 0.417 nan 8.270 nan 0.000 0.432 191 I N -1.984 118.590 120.570 0.006 0.000 3.941 191 I HA 0.042 4.229 4.170 0.029 0.000 0.321 191 I C 1.636 177.623 176.117 -0.217 0.000 1.284 191 I CA -0.035 61.210 61.300 -0.090 0.000 1.226 191 I CB -0.084 37.880 38.000 -0.060 0.000 1.045 191 I HN 0.028 nan 8.210 nan 0.000 0.420 192 Y N 2.068 122.022 120.300 -0.577 0.000 2.497 192 Y HA 0.130 4.696 4.550 0.028 0.000 0.292 192 Y C 1.663 177.249 175.900 -0.524 0.000 1.137 192 Y CA 0.608 58.217 58.100 -0.818 0.000 1.285 192 Y CB -0.827 36.665 38.460 -1.613 0.000 0.991 192 Y HN 0.081 nan 8.280 nan 0.000 0.556 193 K N 0.278 120.239 120.400 -0.731 0.000 2.358 193 K HA 0.254 4.591 4.320 0.029 0.000 0.197 193 K C 1.549 177.926 176.600 -0.372 0.000 1.025 193 K CA 0.217 56.139 56.287 -0.608 0.000 1.104 193 K CB 0.142 32.252 32.500 -0.650 0.000 0.855 193 K HN 0.354 nan 8.250 nan 0.000 0.531 194 I N 1.928 122.315 120.570 -0.305 0.000 2.208 194 I HA -0.206 3.982 4.170 0.029 0.000 0.245 194 I C -0.938 175.029 176.117 -0.251 0.000 1.097 194 I CA 1.289 62.459 61.300 -0.217 0.000 1.363 194 I CB -0.906 37.006 38.000 -0.146 0.000 1.051 194 I HN 0.026 nan 8.210 nan 0.000 0.413 195 P HA -0.119 nan 4.420 nan 0.000 0.225 195 P C 0.567 177.637 177.300 -0.383 0.000 1.148 195 P CA 1.211 63.959 63.100 -0.588 0.000 0.779 195 P CB -0.050 30.899 31.700 -1.251 0.000 0.780 196 D N -1.655 118.567 120.400 -0.296 0.000 2.339 196 D HA 0.135 4.792 4.640 0.029 0.000 0.217 196 D C 1.520 177.736 176.300 -0.141 0.000 1.050 196 D CA 0.704 54.586 54.000 -0.195 0.000 0.856 196 D CB -0.284 40.394 40.800 -0.203 0.000 0.922 196 D HN 0.113 nan 8.370 nan 0.000 0.518 197 G N 0.987 109.704 108.800 -0.138 0.000 2.136 197 G HA2 -0.245 3.732 3.960 0.029 0.000 0.242 197 G HA3 -0.245 3.732 3.960 0.029 0.000 0.242 197 G C 0.306 175.147 174.900 -0.099 0.000 0.989 197 G CA -0.082 44.962 45.100 -0.094 0.000 0.682 197 G HN 0.112 nan 8.290 nan 0.000 0.522 198 K N 0.290 120.609 120.400 -0.135 0.000 2.095 198 K HA 0.620 4.957 4.320 0.029 0.000 0.252 198 K C -2.251 174.274 176.600 -0.125 0.000 0.977 198 K CA -2.136 54.071 56.287 -0.134 0.000 0.900 198 K CB 0.887 33.281 32.500 -0.177 0.000 1.060 198 K HN 0.058 nan 8.250 nan 0.000 0.449 199 P HA 0.072 nan 4.420 nan 0.000 0.272 199 P C -0.410 176.830 177.300 -0.099 0.000 1.240 199 P CA -0.363 62.685 63.100 -0.087 0.000 0.791 199 P CB 0.429 32.086 31.700 -0.072 0.000 0.978 200 E N 1.478 121.634 120.200 -0.072 0.000 2.414 200 E HA -0.018 4.349 4.350 0.029 0.000 0.263 200 E C 0.011 176.576 176.600 -0.058 0.000 1.000 200 E CA -0.141 56.226 56.400 -0.056 0.000 0.914 200 E CB 0.174 29.860 29.700 -0.024 0.000 0.948 200 E HN 0.290 nan 8.360 nan 0.000 0.444 201 N N 2.755 121.422 118.700 -0.055 0.000 2.347 201 N HA 0.143 4.900 4.740 0.029 0.000 0.253 201 N C -0.663 174.802 175.510 -0.075 0.000 1.274 201 N CA -0.003 52.996 53.050 -0.085 0.000 0.941 201 N CB 0.842 39.272 38.487 -0.095 0.000 1.200 201 N HN 0.498 nan 8.380 nan 0.000 0.514 202 Q N -0.310 119.403 119.800 -0.146 0.000 2.413 202 Q HA 0.498 4.855 4.340 0.029 0.000 0.276 202 Q C -1.183 174.673 176.000 -0.240 0.000 1.099 202 Q CA -0.583 55.160 55.803 -0.100 0.000 0.814 202 Q CB 1.930 30.618 28.738 -0.083 0.000 1.379 202 Q HN 0.399 nan 8.270 nan 0.000 0.436 203 F N 0.563 120.454 119.950 -0.099 0.000 2.458 203 F HA 0.624 5.170 4.527 0.032 0.000 0.330 203 F C 0.476 176.122 175.800 -0.256 0.000 1.082 203 F CA -0.696 57.202 58.000 -0.170 0.000 0.995 203 F CB 1.373 40.313 39.000 -0.099 0.000 1.170 203 F HN 0.611 nan 8.300 nan 0.000 0.478 204 A N 1.629 124.287 122.820 -0.270 0.000 2.346 204 A HA 0.453 4.791 4.320 0.029 0.000 0.252 204 A C -0.318 176.982 177.584 -0.473 0.000 1.089 204 A CA -0.325 51.340 52.037 -0.620 0.000 0.797 204 A CB -0.379 17.839 19.000 -1.304 0.000 1.047 204 A HN 0.873 nan 8.150 nan 0.000 0.494 205 F N -0.827 119.126 119.950 0.005 0.000 3.057 205 F HA -0.238 4.307 4.527 0.030 0.000 0.287 205 F C 1.083 176.879 175.800 -0.007 0.000 0.834 205 F CA 0.730 58.725 58.000 -0.009 0.000 1.147 205 F CB -2.766 36.210 39.000 -0.040 0.000 1.245 205 F HN 0.740 nan 8.300 nan 0.000 0.509 206 S N -1.539 114.223 115.700 0.104 0.000 3.521 206 S HA 0.019 4.506 4.470 0.029 0.000 0.362 206 S C 1.675 176.304 174.600 0.048 0.000 1.044 206 S CA 1.281 59.524 58.200 0.072 0.000 1.091 206 S CB -1.497 61.739 63.200 0.060 0.000 0.908 206 S HN 2.383 nan 8.310 nan 0.000 0.473 207 G N -0.542 108.284 108.800 0.043 0.000 2.176 207 G HA2 -0.280 3.698 3.960 0.029 0.000 0.253 207 G HA3 -0.280 3.698 3.960 0.029 0.000 0.253 207 G C -0.230 174.581 174.900 -0.148 0.000 0.979 207 G CA 0.267 45.266 45.100 -0.168 0.000 0.641 207 G HN 0.594 nan 8.290 nan 0.000 0.530 208 E N 0.518 120.727 120.200 0.015 0.000 2.415 208 E HA 0.479 4.846 4.350 0.029 0.000 0.262 208 E C 0.661 177.262 176.600 0.000 0.000 1.038 208 E CA 0.647 57.045 56.400 -0.004 0.000 0.921 208 E CB 0.991 30.693 29.700 0.003 0.000 0.950 208 E HN 0.878 nan 8.360 nan 0.000 0.438 209 A N 4.267 127.057 122.820 -0.050 0.000 2.276 209 A HA 0.231 4.568 4.320 0.029 0.000 0.300 209 A C 0.224 177.752 177.584 -0.094 0.000 1.235 209 A CA -0.679 51.332 52.037 -0.043 0.000 0.867 209 A CB 0.373 19.346 19.000 -0.046 0.000 1.137 209 A HN 0.248 nan 8.150 nan 0.000 0.527 210 K N 1.914 122.218 120.400 -0.161 0.000 2.219 210 K HA 0.095 4.432 4.320 0.029 0.000 0.258 210 K C 0.471 177.010 176.600 -0.102 0.000 1.008 210 K CA -0.264 55.847 56.287 -0.293 0.000 0.928 210 K CB 0.562 32.612 32.500 -0.749 0.000 0.983 210 K HN 0.935 nan 8.250 nan 0.000 0.484 211 N N 0.268 118.936 118.700 -0.054 0.000 0.000 211 N HA -0.001 4.757 4.740 0.029 0.000 0.000 211 N C 0.753 176.303 175.510 0.066 0.000 0.000 211 N CA -0.144 52.915 53.050 0.015 0.000 0.000 211 N CB 0.438 38.936 38.487 0.017 0.000 0.000 211 N HN 0.491 nan 8.380 nan 0.000 0.000 212 K N -0.117 120.321 120.400 0.062 0.000 2.063 212 K HA -0.211 4.127 4.320 0.029 0.000 0.208 212 K C 1.703 178.354 176.600 0.085 0.000 1.048 212 K CA 1.445 57.777 56.287 0.076 0.000 0.928 212 K CB -0.145 32.397 32.500 0.071 0.000 0.713 212 K HN 0.608 nan 8.250 nan 0.000 0.442 213 K N -0.402 120.044 120.400 0.077 0.000 2.032 213 K HA -0.236 4.101 4.320 0.029 0.000 0.209 213 K C 2.179 178.819 176.600 0.067 0.000 1.048 213 K CA 1.689 58.014 56.287 0.063 0.000 0.927 213 K CB -0.336 32.194 32.500 0.051 0.000 0.712 213 K HN 0.211 nan 8.250 nan 0.000 0.441 214 Y N 0.830 121.108 120.300 -0.035 0.000 2.145 214 Y HA -0.176 4.391 4.550 0.028 0.000 0.286 214 Y C 2.068 177.910 175.900 -0.097 0.000 1.145 214 Y CA 1.549 59.611 58.100 -0.064 0.000 1.148 214 Y CB -0.532 37.885 38.460 -0.072 0.000 0.981 214 Y HN 0.193 nan 8.280 nan 0.000 0.507 215 A N 0.272 123.203 122.820 0.185 0.000 1.908 215 A HA -0.195 4.142 4.320 0.029 0.000 0.218 215 A C 2.301 179.870 177.584 -0.026 0.000 1.181 215 A CA 1.969 54.043 52.037 0.062 0.000 0.627 215 A CB -1.208 17.830 19.000 0.064 0.000 0.818 215 A HN 0.550 nan 8.150 nan 0.000 0.445 216 L N -0.624 120.614 121.223 0.025 0.000 2.083 216 L HA -0.192 4.165 4.340 0.029 0.000 0.209 216 L C 1.932 178.797 176.870 -0.009 0.000 1.083 216 L CA 1.411 56.287 54.840 0.060 0.000 0.752 216 L CB -0.665 41.459 42.059 0.108 0.000 0.899 216 L HN 0.304 nan 8.230 nan 0.000 0.433 217 D N -0.066 120.279 120.400 -0.091 0.000 2.183 217 D HA -0.114 4.544 4.640 0.029 0.000 0.203 217 D C 2.243 178.424 176.300 -0.199 0.000 0.969 217 D CA 0.898 54.815 54.000 -0.139 0.000 0.842 217 D CB 0.095 40.768 40.800 -0.212 0.000 0.957 217 D HN 0.155 nan 8.370 nan 0.000 0.484 218 I N 0.782 121.162 120.570 -0.316 0.000 2.252 218 I HA -0.156 4.031 4.170 0.029 0.000 0.245 218 I C 2.440 178.397 176.117 -0.267 0.000 1.102 218 I CA 0.685 61.719 61.300 -0.444 0.000 1.385 218 I CB -0.856 36.636 38.000 -0.847 0.000 1.064 218 I HN 0.021 nan 8.210 nan 0.000 0.414 219 I N 0.584 121.047 120.570 -0.178 0.000 2.208 219 I HA -0.303 3.884 4.170 0.029 0.000 0.245 219 I C 2.673 178.797 176.117 0.011 0.000 1.097 219 I CA 1.264 62.506 61.300 -0.097 0.000 1.363 219 I CB -0.473 37.426 38.000 -0.168 0.000 1.051 219 I HN 0.190 nan 8.210 nan 0.000 0.413 220 K N 1.264 121.692 120.400 0.047 0.000 2.063 220 K HA -0.277 4.061 4.320 0.029 0.000 0.208 220 K C 1.996 178.679 176.600 0.138 0.000 1.048 220 K CA 1.991 58.361 56.287 0.139 0.000 0.928 220 K CB -0.211 32.355 32.500 0.109 0.000 0.713 220 K HN 0.400 nan 8.250 nan 0.000 0.442 221 E N -0.063 120.166 120.200 0.048 0.000 2.077 221 E HA -0.167 4.201 4.350 0.029 0.000 0.193 221 E C 1.683 178.351 176.600 0.114 0.000 0.989 221 E CA 2.111 58.544 56.400 0.055 0.000 0.800 221 E CB -0.092 29.600 29.700 -0.013 0.000 0.746 221 E HN 0.515 nan 8.360 nan 0.000 0.452 222 T N -2.052 112.567 114.554 0.107 0.000 2.951 222 T HA -0.180 4.187 4.350 0.029 0.000 0.268 222 T C 1.819 176.717 174.700 0.329 0.000 1.073 222 T CA 1.424 63.637 62.100 0.189 0.000 1.134 222 T CB -0.453 68.498 68.868 0.139 0.000 0.884 222 T HN 0.277 nan 8.240 nan 0.000 0.479 223 H N 1.833 121.018 119.070 0.191 0.000 2.357 223 H HA 0.019 4.593 4.556 0.029 0.000 0.301 223 H C 1.771 177.311 175.328 0.353 0.000 1.082 223 H CA 1.769 57.976 56.048 0.264 0.000 1.342 223 H CB -0.552 29.316 29.762 0.176 0.000 1.389 223 H HN 0.290 nan 8.280 nan 0.000 0.511 224 D N -0.551 119.973 120.400 0.208 0.000 2.123 224 D HA -0.132 4.526 4.640 0.029 0.000 0.196 224 D C 2.307 178.692 176.300 0.143 0.000 0.992 224 D CA 1.410 55.478 54.000 0.114 0.000 0.833 224 D CB -0.326 40.539 40.800 0.108 0.000 0.954 224 D HN 0.312 nan 8.370 nan 0.000 0.455 225 S N -0.058 115.778 115.700 0.227 0.000 2.368 225 S HA -0.168 4.320 4.470 0.029 0.000 0.225 225 S C 1.647 176.497 174.600 0.417 0.000 1.030 225 S CA 0.929 59.313 58.200 0.307 0.000 0.999 225 S CB -0.395 62.995 63.200 0.316 0.000 0.844 225 S HN 0.472 nan 8.310 nan 0.000 0.459 226 W N 2.674 124.135 121.300 0.268 0.000 2.363 226 W HA -0.099 4.577 4.660 0.028 0.000 0.296 226 W C 1.873 178.376 176.519 -0.028 0.000 1.212 226 W CA 1.227 58.672 57.345 0.166 0.000 1.260 226 W CB -0.197 29.389 29.460 0.210 0.000 1.131 226 W HN 0.137 nan 8.180 nan 0.000 0.530 227 K N -0.098 120.240 120.400 -0.104 0.000 2.103 227 K HA -0.292 4.045 4.320 0.029 0.000 0.207 227 K C 2.118 178.496 176.600 -0.371 0.000 1.048 227 K CA 1.918 57.971 56.287 -0.390 0.000 0.930 227 K CB -0.501 31.903 32.500 -0.159 0.000 0.716 227 K HN 0.365 nan 8.250 nan 0.000 0.444 228 Q N 1.022 120.714 119.800 -0.180 0.000 2.046 228 Q HA -0.172 4.185 4.340 0.029 0.000 0.200 228 Q C 2.221 178.088 176.000 -0.221 0.000 0.975 228 Q CA 1.067 56.789 55.803 -0.134 0.000 0.836 228 Q CB -0.057 28.680 28.738 -0.001 0.000 0.896 228 Q HN 0.200 nan 8.270 nan 0.000 0.428 229 L N 0.568 121.633 121.223 -0.263 0.000 1.990 229 L HA -0.194 4.163 4.340 0.029 0.000 0.213 229 L C 2.158 178.668 176.870 -0.599 0.000 1.072 229 L CA 1.735 56.299 54.840 -0.461 0.000 0.755 229 L CB -0.633 40.992 42.059 -0.722 0.000 0.889 229 L HN 0.403 nan 8.230 nan 0.000 0.432 230 I N -0.274 119.777 120.570 -0.864 0.000 2.676 230 I HA -0.036 4.151 4.170 0.029 0.000 0.259 230 I C 2.198 177.980 176.117 -0.559 0.000 1.194 230 I CA 1.163 61.929 61.300 -0.890 0.000 1.473 230 I CB -0.550 36.633 38.000 -1.362 0.000 1.096 230 I HN 0.314 nan 8.210 nan 0.000 0.443 231 A N 0.045 122.592 122.820 -0.455 0.000 2.209 231 A HA 0.316 4.654 4.320 0.029 0.000 0.212 231 A C 1.926 179.377 177.584 -0.222 0.000 1.158 231 A CA 0.692 52.557 52.037 -0.287 0.000 0.742 231 A CB -1.085 17.777 19.000 -0.230 0.000 0.790 231 A HN 0.765 nan 8.150 nan 0.000 0.472 232 G N -0.779 107.873 108.800 -0.246 0.000 2.136 232 G HA2 -0.268 3.710 3.960 0.029 0.000 0.242 232 G HA3 -0.268 3.710 3.960 0.029 0.000 0.242 232 G C 0.583 175.406 174.900 -0.128 0.000 0.989 232 G CA 0.693 45.685 45.100 -0.180 0.000 0.682 232 G HN 0.558 nan 8.290 nan 0.000 0.522 233 K N 0.026 120.350 120.400 -0.127 0.000 2.373 233 K HA 0.303 4.641 4.320 0.029 0.000 0.202 233 K C 1.251 177.832 176.600 -0.031 0.000 1.025 233 K CA 0.450 56.693 56.287 -0.074 0.000 1.115 233 K CB 0.776 33.232 32.500 -0.074 0.000 0.858 233 K HN 0.294 nan 8.250 nan 0.000 0.525 234 S N 0.933 116.617 115.700 -0.026 0.000 2.564 234 S HA 0.009 4.496 4.470 0.029 0.000 0.278 234 S C 1.342 175.978 174.600 0.060 0.000 1.333 234 S CA -0.406 57.836 58.200 0.071 0.000 1.048 234 S CB 0.968 64.246 63.200 0.129 0.000 0.900 234 S HN 0.357 nan 8.310 nan 0.000 0.505 235 S N 2.207 117.958 115.700 0.085 0.000 2.474 235 S HA 0.021 4.509 4.470 0.029 0.000 0.235 235 S C 0.189 174.833 174.600 0.073 0.000 0.997 235 S CA 0.618 58.854 58.200 0.059 0.000 0.949 235 S CB -0.204 63.026 63.200 0.049 0.000 0.766 235 S HN 0.781 nan 8.310 nan 0.000 0.517 236 D N 0.636 121.111 120.400 0.124 0.000 2.333 236 D HA 0.200 4.857 4.640 0.029 0.000 0.225 236 D C 0.127 176.544 176.300 0.196 0.000 1.345 236 D CA -0.093 53.984 54.000 0.128 0.000 0.971 236 D CB 1.282 42.155 40.800 0.121 0.000 1.451 236 D HN 0.108 nan 8.370 nan 0.000 0.561 237 S N 2.437 118.191 115.700 0.090 0.000 2.650 237 S HA 0.004 4.491 4.470 0.029 0.000 0.219 237 S C 0.699 175.341 174.600 0.071 0.000 0.960 237 S CA -0.272 57.934 58.200 0.010 0.000 0.925 237 S CB -0.128 62.993 63.200 -0.131 0.000 0.775 237 S HN 0.446 nan 8.310 nan 0.000 0.525 238 K N 0.560 121.038 120.400 0.130 0.000 3.016 238 K HA -0.192 4.146 4.320 0.029 0.000 0.262 238 K C 0.957 177.618 176.600 0.100 0.000 1.043 238 K CA 0.705 57.078 56.287 0.143 0.000 0.761 238 K CB -2.652 29.991 32.500 0.238 0.000 1.230 238 K HN 1.200 nan 8.250 nan 0.000 0.485 239 G N 0.218 109.054 108.800 0.060 0.000 2.187 239 G HA2 -0.337 3.640 3.960 0.029 0.000 0.261 239 G HA3 -0.337 3.640 3.960 0.029 0.000 0.261 239 G C 0.382 175.315 174.900 0.055 0.000 1.000 239 G CA 0.512 45.641 45.100 0.048 0.000 0.718 239 G HN 0.487 nan 8.290 nan 0.000 0.519 240 I N 0.894 121.494 120.570 0.050 0.000 2.618 240 I HA 0.084 4.272 4.170 0.029 0.000 0.284 240 I C 0.513 176.653 176.117 0.038 0.000 1.146 240 I CA -0.208 61.134 61.300 0.071 0.000 1.425 240 I CB 0.590 38.607 38.000 0.028 0.000 1.383 240 I HN 0.027 nan 8.210 nan 0.000 0.562 241 D N 7.160 127.618 120.400 0.097 0.000 2.325 241 D HA 0.154 4.811 4.640 0.029 0.000 0.251 241 D C 0.424 176.795 176.300 0.119 0.000 1.196 241 D CA 0.021 54.072 54.000 0.084 0.000 0.866 241 D CB 1.074 41.936 40.800 0.103 0.000 1.101 241 D HN 0.409 nan 8.370 nan 0.000 0.476 242 L N 2.878 124.078 121.223 -0.038 0.000 2.667 242 L HA 0.100 4.457 4.340 0.029 0.000 0.232 242 L C 0.878 177.654 176.870 -0.157 0.000 1.138 242 L CA -0.102 54.583 54.840 -0.259 0.000 0.921 242 L CB 0.081 41.917 42.059 -0.371 0.000 1.180 242 L HN 0.221 nan 8.230 nan 0.000 0.487 243 T N 2.147 116.707 114.554 0.010 0.000 2.908 243 T HA 0.153 4.521 4.350 0.029 0.000 0.301 243 T C 0.077 174.848 174.700 0.117 0.000 1.019 243 T CA 0.182 62.306 62.100 0.041 0.000 1.152 243 T CB 0.152 69.052 68.868 0.053 0.000 0.966 243 T HN 0.506 nan 8.240 nan 0.000 0.540 244 N N -0.312 118.444 118.700 0.093 0.000 2.610 244 N HA 0.480 5.238 4.740 0.029 0.000 0.264 244 N C -0.038 175.546 175.510 0.124 0.000 1.348 244 N CA -1.034 52.114 53.050 0.164 0.000 0.819 244 N CB 1.432 40.040 38.487 0.201 0.000 1.521 244 N HN 0.283 nan 8.380 nan 0.000 0.497 245 V N -3.542 116.462 119.914 0.151 0.000 3.477 245 V HA 0.370 4.507 4.120 0.029 0.000 0.297 245 V C 0.671 176.926 176.094 0.267 0.000 1.433 245 V CA 0.981 63.330 62.300 0.082 0.000 1.052 245 V CB -0.298 31.547 31.823 0.037 0.000 0.895 245 V HN 0.974 nan 8.190 nan 0.000 0.438 246 T N -2.016 112.746 114.554 0.347 0.000 3.058 246 T HA 0.442 4.809 4.350 0.029 0.000 0.278 246 T C 0.303 175.128 174.700 0.210 0.000 0.974 246 T CA 0.054 62.336 62.100 0.304 0.000 0.893 246 T CB -0.108 68.888 68.868 0.213 0.000 1.138 246 T HN 0.355 nan 8.240 nan 0.000 0.529 247 L N 2.694 124.040 121.223 0.205 0.000 2.506 247 L HA 0.425 4.783 4.340 0.029 0.000 0.247 247 L C -1.825 174.843 176.870 -0.336 0.000 1.141 247 L CA -2.306 52.531 54.840 -0.005 0.000 0.973 247 L CB 1.377 43.486 42.059 0.083 0.000 1.319 247 L HN -0.078 nan 8.230 nan 0.000 0.455 248 P HA -0.150 nan 4.420 nan 0.000 0.220 248 P C 0.504 177.520 177.300 -0.473 0.000 1.148 248 P CA 1.073 63.467 63.100 -1.176 0.000 0.803 248 P CB 0.396 31.580 31.700 -0.859 0.000 0.782 249 D N -0.177 120.058 120.400 -0.274 0.000 2.363 249 D HA -0.017 4.641 4.640 0.029 0.000 0.226 249 D C 0.934 177.153 176.300 -0.135 0.000 1.020 249 D CA 0.720 54.622 54.000 -0.164 0.000 0.892 249 D CB -0.337 40.390 40.800 -0.122 0.000 0.900 249 D HN 0.320 nan 8.370 nan 0.000 0.531 250 T N -1.952 112.521 114.554 -0.134 0.000 2.909 250 T HA 0.321 4.688 4.350 0.029 0.000 0.286 250 T C -1.810 172.856 174.700 -0.056 0.000 1.002 250 T CA -1.647 60.383 62.100 -0.117 0.000 1.074 250 T CB 2.376 71.156 68.868 -0.146 0.000 0.984 250 T HN -0.265 nan 8.240 nan 0.000 0.495 251 P HA 0.019 nan 4.420 nan 0.000 0.226 251 P C 1.097 178.387 177.300 -0.016 0.000 1.153 251 P CA 0.816 63.891 63.100 -0.042 0.000 0.777 251 P CB -0.225 31.435 31.700 -0.066 0.000 0.794 252 T N -5.938 108.599 114.554 -0.029 0.000 3.176 252 T HA 0.095 4.462 4.350 0.029 0.000 0.263 252 T C 0.241 174.965 174.700 0.039 0.000 1.021 252 T CA -0.677 61.410 62.100 -0.022 0.000 0.905 252 T CB -1.055 67.763 68.868 -0.084 0.000 1.057 252 T HN -0.094 nan 8.240 nan 0.000 0.558 253 Y N 2.603 122.869 120.300 -0.056 0.000 2.620 253 Y HA 0.405 4.972 4.550 0.028 0.000 0.330 253 Y C 0.196 176.088 175.900 -0.012 0.000 1.186 253 Y CA -0.329 57.756 58.100 -0.026 0.000 1.467 253 Y CB 0.395 38.841 38.460 -0.024 0.000 1.262 253 Y HN 0.241 nan 8.280 nan 0.000 0.550 254 S N 6.304 121.713 115.700 -0.486 0.000 2.382 254 S HA 0.241 4.729 4.470 0.029 0.000 0.228 254 S C 0.274 174.611 174.600 -0.439 0.000 0.996 254 S CA -0.839 57.085 58.200 -0.460 0.000 1.094 254 S CB 0.346 63.434 63.200 -0.188 0.000 1.209 254 S HN 0.895 nan 8.310 nan 0.000 0.420 255 K N 2.151 122.211 120.400 -0.568 0.000 2.113 255 K HA -0.134 4.204 4.320 0.029 0.000 0.208 255 K C 2.126 178.637 176.600 -0.150 0.000 1.047 255 K CA 1.653 57.772 56.287 -0.281 0.000 0.928 255 K CB -0.203 32.184 32.500 -0.187 0.000 0.716 255 K HN 0.672 nan 8.250 nan 0.000 0.446 256 A N 1.221 123.955 122.820 -0.143 0.000 2.121 256 A HA -0.040 4.297 4.320 0.029 0.000 0.218 256 A C 2.244 179.785 177.584 -0.072 0.000 1.154 256 A CA 1.430 53.414 52.037 -0.088 0.000 0.679 256 A CB -0.503 18.451 19.000 -0.076 0.000 0.795 256 A HN 0.341 nan 8.150 nan 0.000 0.458 257 A N -0.515 122.259 122.820 -0.077 0.000 1.978 257 A HA -0.137 4.200 4.320 0.029 0.000 0.220 257 A C 2.400 179.959 177.584 -0.042 0.000 1.170 257 A CA 2.020 54.029 52.037 -0.046 0.000 0.636 257 A CB -0.822 18.161 19.000 -0.029 0.000 0.810 257 A HN 0.547 nan 8.150 nan 0.000 0.448 258 S N -0.216 115.458 115.700 -0.044 0.000 2.368 258 S HA -0.180 4.308 4.470 0.029 0.000 0.225 258 S C 1.546 176.103 174.600 -0.072 0.000 1.030 258 S CA 1.648 59.819 58.200 -0.049 0.000 0.999 258 S CB -0.487 62.697 63.200 -0.027 0.000 0.844 258 S HN 0.595 nan 8.310 nan 0.000 0.459 259 D N 1.250 121.615 120.400 -0.059 0.000 2.264 259 D HA 0.055 4.712 4.640 0.029 0.000 0.208 259 D C 1.897 178.158 176.300 -0.064 0.000 0.966 259 D CA 1.026 54.992 54.000 -0.058 0.000 0.864 259 D CB -0.419 40.353 40.800 -0.045 0.000 0.933 259 D HN 0.498 nan 8.370 nan 0.000 0.499 260 A N 0.434 123.215 122.820 -0.065 0.000 2.167 260 A HA -0.008 4.329 4.320 0.029 0.000 0.214 260 A C 0.947 178.478 177.584 -0.088 0.000 1.151 260 A CA 0.065 52.066 52.037 -0.059 0.000 0.735 260 A CB -0.132 18.844 19.000 -0.040 0.000 0.802 260 A HN 0.044 nan 8.150 nan 0.000 0.467 261 I N 1.183 121.664 120.570 -0.150 0.000 2.556 261 I HA 0.186 4.374 4.170 0.029 0.000 0.284 261 I C -2.185 173.813 176.117 -0.198 0.000 1.114 261 I CA -2.713 58.429 61.300 -0.264 0.000 1.418 261 I CB -0.192 37.492 38.000 -0.527 0.000 1.394 261 I HN 0.007 nan 8.210 nan 0.000 0.552 262 P HA 0.168 nan 4.420 nan 0.000 0.271 262 P C -2.422 174.820 177.300 -0.096 0.000 1.233 262 P CA -0.702 62.344 63.100 -0.090 0.000 0.789 262 P CB -0.396 31.279 31.700 -0.042 0.000 0.951 263 P HA 0.118 nan 4.420 nan 0.000 0.272 263 P C -0.652 176.638 177.300 -0.017 0.000 1.240 263 P CA -0.266 62.812 63.100 -0.037 0.000 0.791 263 P CB 0.156 31.844 31.700 -0.020 0.000 0.978 264 A N 1.675 124.493 122.820 -0.003 0.000 2.561 264 A HA 0.320 4.657 4.320 0.029 0.000 0.234 264 A C 0.589 178.189 177.584 0.027 0.000 1.055 264 A CA 0.663 52.713 52.037 0.022 0.000 0.756 264 A CB -0.782 18.234 19.000 0.026 0.000 0.986 264 A HN 0.566 nan 8.150 nan 0.000 0.505 265 S N 2.013 117.738 115.700 0.042 0.000 2.407 265 S HA 0.348 4.836 4.470 0.029 0.000 0.166 265 S C -0.575 174.061 174.600 0.061 0.000 1.445 265 S CA -0.568 57.659 58.200 0.044 0.000 1.260 265 S CB -0.030 63.196 63.200 0.043 0.000 1.401 265 S HN 1.049 nan 8.310 nan 0.000 0.379 266 L N 2.434 123.693 121.223 0.060 0.000 2.410 266 L HA 0.539 4.896 4.340 0.029 0.000 0.273 266 L C -0.274 176.637 176.870 0.069 0.000 1.144 266 L CA 0.638 55.524 54.840 0.077 0.000 0.863 266 L CB -0.077 42.023 42.059 0.069 0.000 1.140 266 L HN 0.462 nan 8.230 nan 0.000 0.463 267 K N 4.033 124.482 120.400 0.082 0.000 2.281 267 K HA 0.794 5.131 4.320 0.029 0.000 0.242 267 K C -0.463 176.174 176.600 0.061 0.000 0.971 267 K CA -0.848 55.477 56.287 0.064 0.000 0.834 267 K CB 1.465 34.004 32.500 0.065 0.000 1.181 267 K HN 0.783 nan 8.250 nan 0.000 0.435 268 A N 1.421 124.267 122.820 0.043 0.000 2.483 268 A HA 0.030 4.368 4.320 0.029 0.000 0.238 268 A C -0.528 177.073 177.584 0.029 0.000 1.070 268 A CA -0.101 51.957 52.037 0.034 0.000 0.770 268 A CB -0.129 18.886 19.000 0.026 0.000 1.008 268 A HN 0.672 nan 8.150 nan 0.000 0.497 269 D N 0.928 121.339 120.400 0.018 0.000 2.533 269 D HA 0.345 5.002 4.640 0.029 0.000 0.236 269 D C 0.684 176.987 176.300 0.005 0.000 1.137 269 D CA 1.421 55.419 54.000 -0.003 0.000 0.867 269 D CB 0.511 41.308 40.800 -0.005 0.000 1.170 269 D HN 0.748 nan 8.370 nan 0.000 0.474 270 A N 4.046 126.868 122.820 0.002 0.000 2.386 270 A HA 0.455 4.792 4.320 0.029 0.000 0.248 270 A C -2.090 175.505 177.584 0.017 0.000 1.082 270 A CA -1.085 50.963 52.037 0.017 0.000 0.789 270 A CB -0.060 18.957 19.000 0.029 0.000 1.025 270 A HN 0.358 nan 8.150 nan 0.000 0.490 271 P HA 0.275 nan 4.420 nan 0.000 0.269 271 P C -0.773 176.523 177.300 -0.006 0.000 1.215 271 P CA 0.274 63.375 63.100 0.001 0.000 0.780 271 P CB 0.340 32.038 31.700 -0.003 0.000 0.898 272 I N 1.082 121.624 120.570 -0.047 0.000 2.412 272 I HA 0.210 4.397 4.170 0.029 0.000 0.296 272 I C 0.672 176.692 176.117 -0.161 0.000 0.987 272 I CA -0.803 60.410 61.300 -0.145 0.000 1.180 272 I CB 1.183 39.047 38.000 -0.227 0.000 1.340 272 I HN 0.311 nan 8.210 nan 0.000 0.455 273 D N 4.382 124.667 120.400 -0.192 0.000 2.525 273 D HA -0.079 4.579 4.640 0.029 0.000 0.235 273 D C 1.341 177.562 176.300 -0.131 0.000 1.137 273 D CA 0.275 54.198 54.000 -0.129 0.000 0.868 273 D CB 0.923 41.658 40.800 -0.108 0.000 1.180 273 D HN 0.596 nan 8.370 nan 0.000 0.465 274 K N 1.127 121.481 120.400 -0.077 0.000 2.281 274 K HA -0.193 4.144 4.320 0.029 0.000 0.203 274 K C 1.671 178.239 176.600 -0.054 0.000 1.046 274 K CA 1.398 57.648 56.287 -0.062 0.000 0.938 274 K CB -0.202 32.273 32.500 -0.042 0.000 0.737 274 K HN 0.367 nan 8.250 nan 0.000 0.458 275 S N 1.437 117.110 115.700 -0.046 0.000 2.400 275 S HA -0.128 4.359 4.470 0.029 0.000 0.232 275 S C 1.913 176.518 174.600 0.008 0.000 1.025 275 S CA 0.958 59.153 58.200 -0.009 0.000 0.993 275 S CB -0.453 62.756 63.200 0.014 0.000 0.808 275 S HN 0.262 nan 8.310 nan 0.000 0.478 276 I N 2.932 123.464 120.570 -0.064 0.000 2.756 276 I HA -0.066 4.122 4.170 0.029 0.000 0.262 276 I C 1.465 177.591 176.117 0.015 0.000 1.225 276 I CA 0.701 61.971 61.300 -0.050 0.000 1.472 276 I CB -1.532 36.306 38.000 -0.270 0.000 1.094 276 I HN 0.218 nan 8.210 nan 0.000 0.454 277 D N 1.157 121.546 120.400 -0.018 0.000 2.178 277 D HA -0.161 4.496 4.640 0.029 0.000 0.201 277 D C 1.355 177.649 176.300 -0.011 0.000 0.980 277 D CA 0.730 54.711 54.000 -0.032 0.000 0.842 277 D CB -0.145 40.620 40.800 -0.059 0.000 0.948 277 D HN 0.324 nan 8.370 nan 0.000 0.472 278 K N 0.313 120.735 120.400 0.036 0.000 2.489 278 K HA -0.081 4.257 4.320 0.029 0.000 0.278 278 K C -0.587 176.095 176.600 0.136 0.000 1.000 278 K CA -0.199 56.096 56.287 0.013 0.000 1.012 278 K CB 0.431 32.862 32.500 -0.116 0.000 0.903 278 K HN -0.090 nan 8.250 nan 0.000 0.485 279 W N 5.901 127.164 121.300 -0.060 0.000 2.335 279 W HA 0.282 4.959 4.660 0.028 0.000 0.307 279 W C -1.164 175.284 176.519 -0.119 0.000 1.117 279 W CA -1.197 56.136 57.345 -0.021 0.000 1.228 279 W CB 0.110 29.567 29.460 -0.004 0.000 1.240 279 W HN 0.430 nan 8.180 nan 0.000 0.468 280 F N 5.180 125.227 119.950 0.162 0.000 2.404 280 F HA 0.328 4.873 4.527 0.031 0.000 0.345 280 F C -0.159 175.520 175.800 -0.202 0.000 1.110 280 F CA -0.411 57.624 58.000 0.058 0.000 1.130 280 F CB 0.496 39.529 39.000 0.056 0.000 1.129 280 F HN -0.014 nan 8.300 nan 0.000 0.500 281 F N 4.747 124.739 119.950 0.069 0.000 2.332 281 F HA 0.282 4.827 4.527 0.029 0.000 0.368 281 F C 0.986 176.805 175.800 0.032 0.000 1.110 281 F CA -0.607 57.374 58.000 -0.031 0.000 1.087 281 F CB 0.608 39.489 39.000 -0.199 0.000 1.235 281 F HN 0.344 nan 8.300 nan 0.000 0.470 282 I N 0.269 120.925 120.570 0.143 0.000 2.353 282 I HA -0.139 4.049 4.170 0.029 0.000 0.248 282 I C 1.694 177.864 176.117 0.087 0.000 1.119 282 I CA 0.801 62.162 61.300 0.102 0.000 1.417 282 I CB -1.037 36.994 38.000 0.052 0.000 1.078 282 I HN 0.372 nan 8.210 nan 0.000 0.421 283 S N 0.000 115.755 115.700 0.092 0.000 2.498 283 S HA 0.000 4.487 4.470 0.029 0.000 0.327 283 S CA 0.000 58.239 58.200 0.065 0.000 1.107 283 S CB 0.000 63.238 63.200 0.063 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517