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 2ik7_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPIN VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLXXX DATA SEQUENCE PTYSKAASDA IPPASXKADA PIDKSIDKWF F 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 0.000 174.569 174.700 -0.219 0.000 1.109 1 T CA 0.000 61.975 62.100 -0.208 0.000 1.349 1 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 2 Y N 2.731 123.057 120.300 0.044 0.000 2.326 2 Y HA 0.631 5.253 4.550 0.121 0.000 0.337 2 Y C 1.363 177.309 175.900 0.077 0.000 1.023 2 Y CA -0.493 57.639 58.100 0.054 0.000 1.143 2 Y CB 1.341 39.828 38.460 0.047 0.000 1.183 2 Y HN 0.806 nan 8.280 nan 0.000 0.485 3 T N -1.918 112.785 114.554 0.248 0.000 2.693 3 T HA 0.823 5.242 4.350 0.114 0.000 0.278 3 T C -0.309 174.499 174.700 0.181 0.000 0.994 3 T CA -0.916 61.295 62.100 0.185 0.000 1.033 3 T CB 1.650 70.584 68.868 0.110 0.000 1.342 3 T HN 0.491 nan 8.240 nan 0.000 0.538 4 T N -1.247 113.394 114.554 0.145 0.000 2.893 4 T HA 0.689 5.107 4.350 0.114 0.000 0.291 4 T C -0.828 173.931 174.700 0.097 0.000 1.028 4 T CA -1.005 61.174 62.100 0.132 0.000 0.995 4 T CB 1.925 70.888 68.868 0.157 0.000 1.051 4 T HN 0.930 nan 8.240 nan 0.000 0.470 5 R N 1.847 122.410 120.500 0.105 0.000 2.409 5 R HA 0.386 4.794 4.340 0.114 0.000 0.313 5 R C -0.854 175.498 176.300 0.087 0.000 0.953 5 R CA -0.533 55.622 56.100 0.092 0.000 0.849 5 R CB 1.412 31.770 30.300 0.097 0.000 1.171 5 R HN 0.842 nan 8.270 nan 0.000 0.458 6 Q N 5.571 125.400 119.800 0.048 0.000 2.303 6 Q HA 0.281 4.689 4.340 0.114 0.000 0.257 6 Q C -0.708 175.306 176.000 0.023 0.000 0.941 6 Q CA -0.756 55.047 55.803 -0.000 0.000 0.931 6 Q CB 1.009 29.772 28.738 0.042 0.000 1.215 6 Q HN 0.502 nan 8.270 nan 0.000 0.437 7 I N 3.933 124.499 120.570 -0.007 0.000 2.331 7 I HA 0.529 4.767 4.170 0.114 0.000 0.292 7 I C 0.944 177.086 176.117 0.042 0.000 0.998 7 I CA 0.550 61.870 61.300 0.034 0.000 1.267 7 I CB 0.151 38.192 38.000 0.070 0.000 1.386 7 I HN 0.904 nan 8.210 nan 0.000 0.476 8 G N 4.872 113.722 108.800 0.084 0.000 2.725 8 G HA2 0.116 4.144 3.960 0.114 0.000 0.220 8 G HA3 0.116 4.144 3.960 0.114 0.000 0.220 8 G C -0.488 174.521 174.900 0.182 0.000 1.357 8 G CA -0.329 44.846 45.100 0.124 0.000 0.866 8 G HN 1.038 nan 8.290 nan 0.000 0.548 9 A N -0.074 122.851 122.820 0.175 0.000 2.301 9 A HA 0.713 5.101 4.320 0.114 0.000 0.312 9 A C 0.656 178.333 177.584 0.156 0.000 1.182 9 A CA 0.505 52.633 52.037 0.151 0.000 0.826 9 A CB 0.864 19.917 19.000 0.088 0.000 1.134 9 A HN 1.043 nan 8.150 nan 0.000 0.501 10 K N 1.467 121.893 120.400 0.043 0.000 2.469 10 K HA -0.012 4.376 4.320 0.114 0.000 0.274 10 K C -0.008 176.466 176.600 -0.209 0.000 0.983 10 K CA 1.067 57.126 56.287 -0.380 0.000 0.974 10 K CB -0.138 32.157 32.500 -0.342 0.000 0.913 10 K HN 0.858 nan 8.250 nan 0.000 0.493 11 N N 0.033 118.562 118.700 -0.285 0.000 2.818 11 N HA -0.214 4.594 4.740 0.114 0.000 0.250 11 N C -1.103 174.432 175.510 0.042 0.000 1.108 11 N CA 0.942 53.975 53.050 -0.028 0.000 0.745 11 N CB -1.402 37.163 38.487 0.129 0.000 1.104 11 N HN 0.798 nan 8.380 nan 0.000 0.557 12 T N -3.625 110.940 114.554 0.020 0.000 2.887 12 T HA 0.621 5.039 4.350 0.114 0.000 0.292 12 T C 0.877 175.625 174.700 0.079 0.000 1.087 12 T CA -1.081 61.060 62.100 0.069 0.000 1.009 12 T CB 1.555 70.473 68.868 0.084 0.000 1.203 12 T HN 0.026 nan 8.240 nan 0.000 0.518 13 L N 0.007 121.273 121.223 0.072 0.000 2.275 13 L HA 0.067 4.476 4.340 0.114 0.000 0.215 13 L C 2.210 179.129 176.870 0.083 0.000 1.119 13 L CA 1.141 56.020 54.840 0.065 0.000 0.790 13 L CB -0.482 41.607 42.059 0.050 0.000 0.919 13 L HN 0.706 nan 8.230 nan 0.000 0.443 14 E N -1.291 118.968 120.200 0.099 0.000 2.442 14 E HA -0.071 4.347 4.350 0.114 0.000 0.195 14 E C 0.079 176.748 176.600 0.116 0.000 1.030 14 E CA -0.113 56.343 56.400 0.093 0.000 0.869 14 E CB -0.006 29.744 29.700 0.083 0.000 0.857 14 E HN 0.285 nan 8.360 nan 0.000 0.505 15 Y N 2.429 122.736 120.300 0.012 0.000 2.620 15 Y HA 0.041 4.658 4.550 0.112 0.000 0.330 15 Y C -0.303 175.584 175.900 -0.022 0.000 1.186 15 Y CA 0.160 58.263 58.100 0.005 0.000 1.467 15 Y CB 0.287 38.747 38.460 -0.000 0.000 1.262 15 Y HN -0.261 nan 8.280 nan 0.000 0.550 16 K N 5.031 125.091 120.400 -0.568 0.000 2.523 16 K HA 0.599 4.988 4.320 0.114 0.000 0.257 16 K C -1.873 174.312 176.600 -0.692 0.000 0.932 16 K CA -1.079 54.860 56.287 -0.581 0.000 0.812 16 K CB 2.514 34.819 32.500 -0.325 0.000 1.326 16 K HN 0.363 nan 8.250 nan 0.000 0.433 17 V N 3.022 122.557 119.914 -0.633 0.000 2.444 17 V HA 0.375 4.563 4.120 0.114 0.000 0.294 17 V C -1.314 174.581 176.094 -0.331 0.000 1.022 17 V CA -0.818 61.267 62.300 -0.359 0.000 0.850 17 V CB 0.863 32.543 31.823 -0.239 0.000 0.992 17 V HN 0.591 nan 8.190 nan 0.000 0.426 18 Y N 4.087 124.339 120.300 -0.081 0.000 2.361 18 Y HA 0.580 5.189 4.550 0.099 0.000 0.332 18 Y C 0.463 176.357 175.900 -0.010 0.000 1.101 18 Y CA -0.670 57.406 58.100 -0.040 0.000 1.137 18 Y CB 1.397 39.842 38.460 -0.024 0.000 1.207 18 Y HN 0.449 nan 8.280 nan 0.000 0.463 19 I N 3.015 123.663 120.570 0.132 0.000 2.474 19 I HA 0.143 4.381 4.170 0.114 0.000 0.287 19 I C -0.280 175.940 176.117 0.171 0.000 1.048 19 I CA -0.073 61.296 61.300 0.114 0.000 1.383 19 I CB 0.678 38.687 38.000 0.015 0.000 1.412 19 I HN 0.569 nan 8.210 nan 0.000 0.531 20 E N 5.665 125.978 120.200 0.188 0.000 2.166 20 E HA 0.322 4.740 4.350 0.114 0.000 0.275 20 E C -0.794 175.951 176.600 0.241 0.000 0.941 20 E CA -0.943 55.560 56.400 0.172 0.000 0.784 20 E CB 2.017 31.786 29.700 0.114 0.000 1.115 20 E HN 0.313 nan 8.360 nan 0.000 0.399 21 K N 2.951 123.461 120.400 0.183 0.000 2.240 21 K HA 0.080 4.468 4.320 0.114 0.000 0.271 21 K C -0.860 175.733 176.600 -0.011 0.000 1.018 21 K CA -0.403 55.904 56.287 0.034 0.000 0.874 21 K CB 0.583 33.097 32.500 0.024 0.000 1.098 21 K HN 0.365 nan 8.250 nan 0.000 0.458 22 D N 4.080 124.448 120.400 -0.053 0.000 2.692 22 D HA -0.216 4.493 4.640 0.114 0.000 0.233 22 D C 0.662 176.961 176.300 -0.002 0.000 1.172 22 D CA 1.749 55.731 54.000 -0.030 0.000 0.636 22 D CB -1.287 39.490 40.800 -0.038 0.000 1.028 22 D HN 1.065 nan 8.370 nan 0.000 0.419 23 G N -1.643 107.167 108.800 0.017 0.000 2.179 23 G HA2 -0.347 3.681 3.960 0.114 0.000 0.260 23 G HA3 -0.347 3.681 3.960 0.114 0.000 0.260 23 G C 0.193 175.103 174.900 0.016 0.000 0.977 23 G CA 0.545 45.656 45.100 0.018 0.000 0.641 23 G HN 0.534 nan 8.290 nan 0.000 0.533 24 K N 0.748 121.163 120.400 0.024 0.000 2.450 24 K HA 0.603 4.991 4.320 0.114 0.000 0.257 24 K C -2.571 174.052 176.600 0.038 0.000 0.953 24 K CA -1.485 54.812 56.287 0.017 0.000 0.844 24 K CB 2.225 34.734 32.500 0.015 0.000 1.103 24 K HN 0.168 nan 8.250 nan 0.000 0.429 25 P HA -0.025 nan 4.420 nan 0.000 0.261 25 P C -0.156 177.185 177.300 0.067 0.000 1.183 25 P CA -0.073 63.047 63.100 0.033 0.000 0.761 25 P CB 0.349 31.992 31.700 -0.095 0.000 0.785 26 V N 0.467 120.455 119.914 0.123 0.000 3.113 26 V HA 0.632 4.820 4.120 0.114 0.000 0.316 26 V C 0.027 176.206 176.094 0.142 0.000 1.125 26 V CA -1.118 61.261 62.300 0.131 0.000 1.026 26 V CB 1.909 33.830 31.823 0.163 0.000 1.080 26 V HN 0.395 nan 8.190 nan 0.000 0.444 27 S N 1.108 116.891 115.700 0.140 0.000 2.488 27 S HA 0.484 5.023 4.470 0.114 0.000 0.278 27 S C 1.281 175.924 174.600 0.072 0.000 1.259 27 S CA 0.071 58.346 58.200 0.125 0.000 1.061 27 S CB 0.628 63.926 63.200 0.162 0.000 0.910 27 S HN 1.672 nan 8.310 nan 0.000 0.491 28 A N 5.354 128.191 122.820 0.027 0.000 2.121 28 A HA 0.081 4.469 4.320 0.114 0.000 0.218 28 A C 1.592 179.149 177.584 -0.044 0.000 1.154 28 A CA 0.769 52.782 52.037 -0.040 0.000 0.679 28 A CB -0.559 18.392 19.000 -0.080 0.000 0.795 28 A HN 0.949 nan 8.150 nan 0.000 0.458 29 F N -1.277 118.517 119.950 -0.260 0.000 2.147 29 F HA -0.062 4.532 4.527 0.111 0.000 0.291 29 F C 2.501 178.114 175.800 -0.312 0.000 1.093 29 F CA 1.070 58.836 58.000 -0.390 0.000 1.263 29 F CB 0.254 38.822 39.000 -0.720 0.000 1.036 29 F HN 0.322 nan 8.300 nan 0.000 0.481 30 H N -1.621 117.618 119.070 0.281 0.000 2.681 30 H HA 0.121 4.750 4.556 0.121 0.000 0.268 30 H C 0.703 176.164 175.328 0.220 0.000 0.967 30 H CA 0.459 56.688 56.048 0.302 0.000 1.233 30 H CB -0.108 29.833 29.762 0.298 0.000 1.445 30 H HN 0.280 nan 8.280 nan 0.000 0.494 31 D N 0.709 121.248 120.400 0.232 0.000 2.360 31 D HA 0.135 4.844 4.640 0.114 0.000 0.210 31 D C 0.425 176.805 176.300 0.134 0.000 1.047 31 D CA 0.144 54.262 54.000 0.196 0.000 0.854 31 D CB 1.125 42.040 40.800 0.192 0.000 0.936 31 D HN 0.256 nan 8.370 nan 0.000 0.514 32 I N 3.414 124.008 120.570 0.040 0.000 2.315 32 I HA 0.162 4.400 4.170 0.114 0.000 0.291 32 I C -2.211 173.881 176.117 -0.042 0.000 1.006 32 I CA -2.074 59.217 61.300 -0.015 0.000 1.265 32 I CB 1.454 39.339 38.000 -0.193 0.000 1.387 32 I HN -0.331 nan 8.210 nan 0.000 0.475 33 P HA -0.038 nan 4.420 nan 0.000 0.268 33 P C 0.630 177.843 177.300 -0.146 0.000 1.204 33 P CA -0.289 62.795 63.100 -0.026 0.000 0.768 33 P CB 1.012 32.746 31.700 0.057 0.000 0.842 34 L N 4.288 125.324 121.223 -0.311 0.000 2.043 34 L HA -0.110 4.298 4.340 0.114 0.000 0.212 34 L C 0.364 176.921 176.870 -0.521 0.000 1.075 34 L CA 1.782 56.300 54.840 -0.537 0.000 0.752 34 L CB -1.095 40.376 42.059 -0.981 0.000 0.891 34 L HN 0.235 nan 8.230 nan 0.000 0.432 35 Y N -1.011 119.158 120.300 -0.217 0.000 2.326 35 Y HA 0.506 5.126 4.550 0.117 0.000 0.337 35 Y C 1.088 176.888 175.900 -0.168 0.000 1.023 35 Y CA -0.257 57.680 58.100 -0.272 0.000 1.143 35 Y CB 1.168 39.463 38.460 -0.274 0.000 1.183 35 Y HN 0.032 nan 8.280 nan 0.000 0.485 36 A N 1.413 124.216 122.820 -0.029 0.000 1.984 36 A HA 0.031 4.420 4.320 0.114 0.000 0.214 36 A C 0.174 177.743 177.584 -0.026 0.000 1.173 36 A CA 1.082 53.115 52.037 -0.005 0.000 0.673 36 A CB 0.158 19.157 19.000 -0.003 0.000 0.830 36 A HN 0.627 nan 8.150 nan 0.000 0.453 37 D N -1.128 119.228 120.400 -0.073 0.000 2.328 37 D HA 0.190 4.898 4.640 0.114 0.000 0.243 37 D C 0.422 176.606 176.300 -0.193 0.000 1.324 37 D CA -0.363 53.573 54.000 -0.107 0.000 0.966 37 D CB 0.848 41.592 40.800 -0.095 0.000 1.324 37 D HN 0.119 nan 8.370 nan 0.000 0.549 38 K N 2.004 122.251 120.400 -0.255 0.000 2.097 38 K HA -0.175 4.214 4.320 0.114 0.000 0.206 38 K C 1.429 177.773 176.600 -0.428 0.000 1.049 38 K CA 1.241 57.189 56.287 -0.565 0.000 0.933 38 K CB 0.316 32.398 32.500 -0.697 0.000 0.717 38 K HN 0.199 nan 8.250 nan 0.000 0.442 39 E N 0.754 120.795 120.200 -0.264 0.000 2.153 39 E HA -0.142 4.276 4.350 0.114 0.000 0.194 39 E C 0.826 177.328 176.600 -0.164 0.000 0.988 39 E CA 1.348 57.634 56.400 -0.190 0.000 0.811 39 E CB 0.083 29.704 29.700 -0.132 0.000 0.746 39 E HN 0.274 nan 8.360 nan 0.000 0.466 40 N N 0.606 119.207 118.700 -0.166 0.000 2.214 40 N HA 0.046 4.854 4.740 0.114 0.000 0.214 40 N C -0.620 174.791 175.510 -0.165 0.000 1.132 40 N CA 0.121 53.093 53.050 -0.130 0.000 0.856 40 N CB 0.329 38.759 38.487 -0.095 0.000 1.020 40 N HN 0.124 nan 8.380 nan 0.000 0.509 41 N N 1.067 119.609 118.700 -0.264 0.000 2.725 41 N HA -0.171 4.638 4.740 0.114 0.000 0.251 41 N C -0.895 174.302 175.510 -0.521 0.000 1.031 41 N CA 0.696 53.500 53.050 -0.409 0.000 0.720 41 N CB -0.921 37.464 38.487 -0.169 0.000 0.930 41 N HN 0.261 nan 8.380 nan 0.000 0.543 42 I N 1.012 121.327 120.570 -0.425 0.000 2.315 42 I HA 0.325 4.564 4.170 0.114 0.000 0.291 42 I C 0.791 176.663 176.117 -0.410 0.000 1.006 42 I CA -0.375 60.756 61.300 -0.282 0.000 1.265 42 I CB -0.116 37.809 38.000 -0.125 0.000 1.387 42 I HN -0.095 nan 8.210 nan 0.000 0.475 43 F N 4.319 124.189 119.950 -0.133 0.000 2.432 43 F HA 0.388 4.979 4.527 0.107 0.000 0.329 43 F C 1.011 176.709 175.800 -0.170 0.000 1.076 43 F CA -0.694 57.105 58.000 -0.336 0.000 1.018 43 F CB 0.792 39.300 39.000 -0.821 0.000 1.201 43 F HN 0.347 nan 8.300 nan 0.000 0.489 44 N N 2.868 121.562 118.700 -0.010 0.000 2.422 44 N HA 0.189 4.997 4.740 0.114 0.000 0.264 44 N C -0.737 174.853 175.510 0.133 0.000 1.063 44 N CA -0.081 52.983 53.050 0.023 0.000 0.959 44 N CB 1.235 39.694 38.487 -0.047 0.000 1.087 44 N HN 0.607 nan 8.380 nan 0.000 0.483 45 M N 2.936 122.613 119.600 0.128 0.000 2.180 45 M HA 0.262 4.810 4.480 0.114 0.000 0.350 45 M C -1.065 175.169 176.300 -0.110 0.000 1.125 45 M CA -0.769 54.567 55.300 0.061 0.000 1.031 45 M CB 0.969 33.554 32.600 -0.025 0.000 1.623 45 M HN 0.029 nan 8.290 nan 0.000 0.451 46 V N 6.203 126.020 119.914 -0.162 0.000 2.389 46 V HA 0.179 4.367 4.120 0.114 0.000 0.264 46 V C -0.021 175.928 176.094 -0.241 0.000 1.049 46 V CA -0.607 61.566 62.300 -0.212 0.000 0.932 46 V CB 0.859 32.558 31.823 -0.208 0.000 1.011 46 V HN 0.640 nan 8.190 nan 0.000 0.475 47 V N 5.731 125.499 119.914 -0.243 0.000 2.488 47 V HA 0.165 4.353 4.120 0.114 0.000 0.277 47 V C 0.978 176.959 176.094 -0.188 0.000 1.046 47 V CA 0.152 62.309 62.300 -0.239 0.000 0.986 47 V CB 0.992 32.651 31.823 -0.272 0.000 0.989 47 V HN 0.987 nan 8.190 nan 0.000 0.475 48 E N 4.170 124.271 120.200 -0.166 0.000 2.175 48 E HA 0.321 4.739 4.350 0.114 0.000 0.195 48 E C -0.105 176.438 176.600 -0.096 0.000 0.934 48 E CA 0.431 56.767 56.400 -0.107 0.000 0.870 48 E CB 0.651 30.303 29.700 -0.080 0.000 0.838 48 E HN 0.569 nan 8.360 nan 0.000 0.474 49 I N 2.291 122.782 120.570 -0.132 0.000 2.468 49 I HA 0.276 4.514 4.170 0.114 0.000 0.285 49 I C -2.645 173.364 176.117 -0.180 0.000 1.039 49 I CA -2.689 58.484 61.300 -0.213 0.000 1.074 49 I CB 2.216 39.898 38.000 -0.529 0.000 1.228 49 I HN -0.222 nan 8.210 nan 0.000 0.436 50 P HA 0.122 nan 4.420 nan 0.000 0.271 50 P C -0.466 176.750 177.300 -0.140 0.000 1.218 50 P CA -0.486 62.553 63.100 -0.103 0.000 0.780 50 P CB 0.544 32.226 31.700 -0.030 0.000 0.901 51 R N 2.839 123.206 120.500 -0.221 0.000 2.537 51 R HA -0.100 4.308 4.340 0.114 0.000 0.281 51 R C -0.080 176.076 176.300 -0.240 0.000 0.988 51 R CA 0.532 56.389 56.100 -0.406 0.000 1.077 51 R CB -0.276 29.574 30.300 -0.750 0.000 0.932 51 R HN 0.548 nan 8.270 nan 0.000 0.409 52 W N 0.769 121.999 121.300 -0.116 0.000 2.780 52 W HA -0.239 4.492 4.660 0.119 0.000 0.302 52 W C -0.065 176.246 176.519 -0.347 0.000 1.172 52 W CA 0.928 58.111 57.345 -0.270 0.000 0.574 52 W CB -2.819 26.530 29.460 -0.186 0.000 2.226 52 W HN 0.701 nan 8.180 nan 0.000 1.255 53 T N -2.720 111.845 114.554 0.017 0.000 2.938 53 T HA 0.633 5.051 4.350 0.114 0.000 0.285 53 T C 0.969 175.768 174.700 0.165 0.000 1.028 53 T CA -0.172 61.954 62.100 0.044 0.000 1.005 53 T CB 2.344 71.237 68.868 0.041 0.000 1.157 53 T HN -0.018 nan 8.240 nan 0.000 0.550 54 N N -0.252 118.578 118.700 0.216 0.000 2.503 54 N HA 0.191 4.999 4.740 0.114 0.000 0.210 54 N C 0.721 176.444 175.510 0.355 0.000 1.077 54 N CA 0.003 53.260 53.050 0.345 0.000 0.855 54 N CB 0.284 38.980 38.487 0.348 0.000 1.323 54 N HN 0.861 nan 8.380 nan 0.000 0.452 55 A N 2.280 125.270 122.820 0.283 0.000 2.545 55 A HA -0.018 4.370 4.320 0.114 0.000 0.253 55 A C 0.687 178.223 177.584 -0.079 0.000 1.074 55 A CA 0.342 52.353 52.037 -0.043 0.000 0.760 55 A CB 0.097 19.048 19.000 -0.081 0.000 1.005 55 A HN -0.062 nan 8.150 nan 0.000 0.506 56 K N 4.314 124.641 120.400 -0.122 0.000 2.155 56 K HA 0.232 4.620 4.320 0.114 0.000 0.240 56 K C -0.572 175.990 176.600 -0.063 0.000 1.193 56 K CA 0.238 56.511 56.287 -0.023 0.000 1.104 56 K CB -0.687 31.846 32.500 0.055 0.000 1.558 56 K HN 0.701 nan 8.250 nan 0.000 0.313 57 L N 3.166 124.345 121.223 -0.072 0.000 2.395 57 L HA 0.327 4.735 4.340 0.114 0.000 0.269 57 L C 0.618 177.478 176.870 -0.016 0.000 1.133 57 L CA -0.175 54.651 54.840 -0.023 0.000 0.812 57 L CB 0.729 42.794 42.059 0.009 0.000 1.125 57 L HN 0.500 nan 8.230 nan 0.000 0.452 58 E N 2.056 122.249 120.200 -0.012 0.000 2.388 58 E HA 0.364 4.783 4.350 0.114 0.000 0.280 58 E C -1.207 175.351 176.600 -0.070 0.000 1.019 58 E CA -0.946 55.435 56.400 -0.031 0.000 0.806 58 E CB 1.413 31.113 29.700 -0.001 0.000 1.246 58 E HN 0.373 nan 8.360 nan 0.000 0.443 59 I N 1.810 122.311 120.570 -0.114 0.000 2.662 59 I HA 0.008 4.246 4.170 0.114 0.000 0.285 59 I C 0.544 176.595 176.117 -0.109 0.000 1.161 59 I CA 0.680 61.892 61.300 -0.147 0.000 1.415 59 I CB 0.603 38.465 38.000 -0.229 0.000 1.385 59 I HN 0.482 nan 8.210 nan 0.000 0.552 60 T N 6.178 120.686 114.554 -0.075 0.000 2.845 60 T HA 0.210 4.628 4.350 0.114 0.000 0.288 60 T C 1.052 175.774 174.700 0.038 0.000 0.980 60 T CA -0.545 61.542 62.100 -0.022 0.000 1.071 60 T CB 0.837 69.693 68.868 -0.021 0.000 0.941 60 T HN 0.592 nan 8.240 nan 0.000 0.487 61 K N 2.046 122.497 120.400 0.086 0.000 2.167 61 K HA 0.003 4.392 4.320 0.114 0.000 0.203 61 K C 1.490 178.187 176.600 0.161 0.000 1.052 61 K CA 0.799 57.203 56.287 0.195 0.000 0.956 61 K CB 0.261 32.893 32.500 0.219 0.000 0.735 61 K HN 0.665 nan 8.250 nan 0.000 0.451 62 E N 1.164 121.427 120.200 0.104 0.000 2.465 62 E HA 0.098 4.516 4.350 0.114 0.000 0.195 62 E C -0.424 176.217 176.600 0.069 0.000 1.028 62 E CA 0.118 56.569 56.400 0.085 0.000 0.899 62 E CB 0.203 29.946 29.700 0.072 0.000 1.032 62 E HN 0.253 nan 8.360 nan 0.000 0.468 63 E N 0.858 121.100 120.200 0.070 0.000 2.244 63 E HA 0.332 4.750 4.350 0.114 0.000 0.266 63 E C -0.786 175.870 176.600 0.094 0.000 0.914 63 E CA -0.832 55.609 56.400 0.069 0.000 0.794 63 E CB 1.535 31.263 29.700 0.047 0.000 1.210 63 E HN -0.133 nan 8.360 nan 0.000 0.414 64 T N 2.657 117.274 114.554 0.106 0.000 2.853 64 T HA 0.102 4.520 4.350 0.114 0.000 0.298 64 T C 1.034 175.842 174.700 0.179 0.000 0.978 64 T CA 0.078 62.248 62.100 0.118 0.000 1.152 64 T CB -0.044 68.873 68.868 0.082 0.000 0.914 64 T HN 0.532 nan 8.240 nan 0.000 0.539 65 L N 2.004 123.324 121.223 0.163 0.000 4.696 65 L HA -0.292 4.116 4.340 0.114 0.000 0.425 65 L C 0.440 177.397 176.870 0.145 0.000 1.115 65 L CA 0.128 55.080 54.840 0.186 0.000 0.996 65 L CB -1.722 40.474 42.059 0.229 0.000 2.077 65 L HN 0.905 nan 8.230 nan 0.000 0.792 66 N N -1.929 116.828 118.700 0.094 0.000 2.714 66 N HA -0.113 4.695 4.740 0.114 0.000 0.253 66 N C -1.913 173.543 175.510 -0.091 0.000 1.024 66 N CA 0.955 54.020 53.050 0.024 0.000 0.726 66 N CB -0.932 37.593 38.487 0.063 0.000 0.908 66 N HN 0.427 nan 8.380 nan 0.000 0.542 67 P HA 0.143 nan 4.420 nan 0.000 0.272 67 P C 0.644 177.750 177.300 -0.323 0.000 1.230 67 P CA -0.134 62.659 63.100 -0.511 0.000 0.788 67 P CB 0.851 31.886 31.700 -1.109 0.000 0.949 68 I N 2.485 122.872 120.570 -0.306 0.000 2.396 68 I HA 0.204 4.442 4.170 0.114 0.000 0.289 68 I C 0.946 176.952 176.117 -0.185 0.000 1.056 68 I CA -0.149 61.039 61.300 -0.186 0.000 1.365 68 I CB -0.055 37.869 38.000 -0.127 0.000 1.407 68 I HN 0.286 nan 8.210 nan 0.000 0.509 69 I N 2.728 123.252 120.570 -0.076 0.000 3.239 69 I HA 0.515 4.753 4.170 0.114 0.000 0.314 69 I C -0.706 175.458 176.117 0.079 0.000 1.126 69 I CA -1.094 60.212 61.300 0.011 0.000 0.973 69 I CB 1.791 39.773 38.000 -0.030 0.000 1.252 69 I HN 0.463 nan 8.210 nan 0.000 0.463 70 Q N 1.844 121.704 119.800 0.101 0.000 2.267 70 Q HA 0.157 4.565 4.340 0.114 0.000 0.255 70 Q C -0.740 175.239 176.000 -0.036 0.000 0.923 70 Q CA -0.447 55.348 55.803 -0.013 0.000 0.925 70 Q CB 1.041 29.718 28.738 -0.103 0.000 1.195 70 Q HN 0.649 nan 8.270 nan 0.000 0.417 71 D N 1.783 122.154 120.400 -0.050 0.000 2.423 71 D HA 0.065 4.773 4.640 0.114 0.000 0.238 71 D C -0.864 175.406 176.300 -0.051 0.000 1.142 71 D CA 0.566 54.547 54.000 -0.032 0.000 0.884 71 D CB 0.788 41.582 40.800 -0.010 0.000 1.199 71 D HN 0.588 nan 8.370 nan 0.000 0.438 72 T N -0.348 114.192 114.554 -0.022 0.000 2.903 72 T HA 0.576 4.994 4.350 0.114 0.000 0.299 72 T C -0.649 174.049 174.700 -0.003 0.000 1.093 72 T CA -1.152 60.938 62.100 -0.016 0.000 1.002 72 T CB 1.685 70.551 68.868 -0.002 0.000 1.127 72 T HN 0.333 nan 8.240 nan 0.000 0.488 73 K N 0.975 121.376 120.400 0.001 0.000 2.502 73 K HA 0.442 4.830 4.320 0.114 0.000 0.254 73 K C -0.557 176.049 176.600 0.010 0.000 0.947 73 K CA -0.728 55.561 56.287 0.004 0.000 0.834 73 K CB 0.579 33.078 32.500 -0.002 0.000 1.112 73 K HN 0.755 nan 8.250 nan 0.000 0.427 74 K N 2.923 123.329 120.400 0.011 0.000 3.096 74 K HA -0.249 4.139 4.320 0.114 0.000 0.266 74 K C 0.469 177.080 176.600 0.018 0.000 1.043 74 K CA 0.745 57.040 56.287 0.013 0.000 0.758 74 K CB -1.667 30.840 32.500 0.011 0.000 1.260 74 K HN 1.167 nan 8.250 nan 0.000 0.481 75 G N -0.716 108.095 108.800 0.019 0.000 2.175 75 G HA2 -0.282 3.746 3.960 0.114 0.000 0.244 75 G HA3 -0.282 3.746 3.960 0.114 0.000 0.244 75 G C -0.203 174.714 174.900 0.028 0.000 0.982 75 G CA 0.409 45.522 45.100 0.023 0.000 0.641 75 G HN 0.138 nan 8.290 nan 0.000 0.527 76 K N 0.542 120.959 120.400 0.028 0.000 2.206 76 K HA 0.616 5.004 4.320 0.114 0.000 0.264 76 K C 0.708 177.326 176.600 0.030 0.000 0.967 76 K CA -0.843 55.469 56.287 0.042 0.000 0.844 76 K CB 1.665 34.195 32.500 0.050 0.000 1.099 76 K HN 0.259 nan 8.250 nan 0.000 0.441 77 L N 2.373 123.618 121.223 0.038 0.000 2.490 77 L HA 0.144 4.552 4.340 0.114 0.000 0.274 77 L C 1.028 177.846 176.870 -0.088 0.000 1.201 77 L CA 0.068 54.874 54.840 -0.057 0.000 0.869 77 L CB 0.140 42.155 42.059 -0.073 0.000 1.123 77 L HN 0.374 nan 8.230 nan 0.000 0.484 78 R N 3.047 123.428 120.500 -0.198 0.000 2.254 78 R HA 0.453 4.862 4.340 0.114 0.000 0.318 78 R C -1.523 174.589 176.300 -0.314 0.000 1.031 78 R CA -0.354 55.670 56.100 -0.126 0.000 0.905 78 R CB 0.571 30.832 30.300 -0.066 0.000 1.050 78 R HN 0.336 nan 8.270 nan 0.000 0.456 79 F N 3.857 123.839 119.950 0.052 0.000 2.477 79 F HA 0.293 4.889 4.527 0.115 0.000 0.335 79 F C -0.049 175.799 175.800 0.080 0.000 1.130 79 F CA -0.998 57.049 58.000 0.077 0.000 0.948 79 F CB 1.948 40.990 39.000 0.070 0.000 1.154 79 F HN 0.130 nan 8.300 nan 0.000 0.439 80 V N 4.814 124.899 119.914 0.286 0.000 2.655 80 V HA 0.172 4.360 4.120 0.114 0.000 0.300 80 V C 0.515 176.715 176.094 0.177 0.000 1.044 80 V CA -0.513 61.903 62.300 0.193 0.000 1.095 80 V CB 0.126 32.090 31.823 0.235 0.000 0.952 80 V HN 0.545 nan 8.190 nan 0.000 0.485 81 R N 3.079 123.610 120.500 0.053 0.000 2.560 81 R HA 0.317 4.726 4.340 0.114 0.000 0.270 81 R C -0.131 176.270 176.300 0.168 0.000 1.074 81 R CA -0.765 55.392 56.100 0.094 0.000 1.140 81 R CB 0.101 30.308 30.300 -0.154 0.000 1.073 81 R HN 0.603 nan 8.270 nan 0.000 0.527 82 N N 0.549 119.449 118.700 0.333 0.000 2.430 82 N HA 0.102 4.910 4.740 0.114 0.000 0.265 82 N C -0.729 175.094 175.510 0.522 0.000 1.100 82 N CA 0.052 53.352 53.050 0.418 0.000 0.961 82 N CB 0.655 39.337 38.487 0.325 0.000 1.075 82 N HN 0.349 nan 8.380 nan 0.000 0.478 83 C N 3.659 123.201 119.300 0.402 0.000 2.264 83 C HA 0.291 4.819 4.460 0.114 0.000 0.322 83 C C 0.577 175.693 174.990 0.210 0.000 1.210 83 C CA -1.228 57.937 59.018 0.244 0.000 1.539 83 C CB -1.336 26.428 27.740 0.041 0.000 2.167 83 C HN 0.660 nan 8.230 nan 0.000 0.463 84 F N 7.077 126.779 119.950 -0.413 0.000 2.629 84 F HA 0.202 4.797 4.527 0.114 0.000 0.377 84 F C -1.010 174.517 175.800 -0.455 0.000 1.101 84 F CA -0.978 56.472 58.000 -0.917 0.000 1.301 84 F CB 0.879 38.765 39.000 -1.857 0.000 1.062 84 F HN 0.477 nan 8.300 nan 0.000 0.583 85 P HA 0.063 nan 4.420 nan 0.000 0.258 85 P C -0.996 176.048 177.300 -0.426 0.000 1.416 85 P CA 0.233 62.442 63.100 -1.484 0.000 0.927 85 P CB -0.266 30.587 31.700 -1.413 0.000 1.444 86 H N -0.323 118.864 119.070 0.194 0.000 2.511 86 H HA 0.366 4.990 4.556 0.114 0.000 0.346 86 H C -0.002 175.632 175.328 0.509 0.000 1.128 86 H CA -0.145 56.119 56.048 0.360 0.000 1.342 86 H CB 0.455 30.456 29.762 0.398 0.000 1.470 86 H HN -0.007 nan 8.280 nan 0.000 0.546 87 H N 1.689 120.981 119.070 0.370 0.000 2.638 87 H HA 0.335 4.961 4.556 0.117 0.000 0.303 87 H C 0.795 176.336 175.328 0.356 0.000 1.034 87 H CA 0.127 56.292 56.048 0.196 0.000 1.225 87 H CB -0.245 29.483 29.762 -0.056 0.000 1.394 87 H HN 0.987 nan 8.280 nan 0.000 0.477 88 G N 3.440 112.434 108.800 0.323 0.000 2.582 88 G HA2 -0.338 3.690 3.960 0.114 0.000 0.288 88 G HA3 -0.338 3.690 3.960 0.114 0.000 0.288 88 G C -0.489 174.601 174.900 0.317 0.000 1.247 88 G CA 0.361 45.623 45.100 0.270 0.000 0.972 88 G HN 0.601 nan 8.290 nan 0.000 0.557 89 Y N 0.910 121.208 120.300 -0.003 0.000 2.425 89 Y HA 0.393 5.018 4.550 0.126 0.000 0.331 89 Y C 1.879 177.439 175.900 -0.567 0.000 1.157 89 Y CA 0.607 58.397 58.100 -0.518 0.000 1.372 89 Y CB 0.751 38.938 38.460 -0.455 0.000 1.253 89 Y HN 0.605 nan 8.280 nan 0.000 0.536 90 I N -0.548 119.507 120.570 -0.859 0.000 3.875 90 I HA 0.300 4.538 4.170 0.114 0.000 0.329 90 I C -0.590 174.973 176.117 -0.923 0.000 1.295 90 I CA -0.033 60.824 61.300 -0.739 0.000 1.129 90 I CB -0.214 37.383 38.000 -0.670 0.000 1.008 90 I HN 0.497 nan 8.210 nan 0.000 0.413 91 H N -0.179 118.656 119.070 -0.392 0.000 2.865 91 H HA 0.456 5.079 4.556 0.111 0.000 0.372 91 H C -0.843 174.340 175.328 -0.242 0.000 1.173 91 H CA -0.900 54.981 56.048 -0.279 0.000 1.147 91 H CB 0.671 30.340 29.762 -0.155 0.000 1.805 91 H HN 0.030 nan 8.280 nan 0.000 0.553 92 N N 0.817 119.455 118.700 -0.102 0.000 2.468 92 N HA 0.077 4.885 4.740 0.114 0.000 0.265 92 N C -1.373 174.103 175.510 -0.057 0.000 1.199 92 N CA 0.034 53.015 53.050 -0.115 0.000 0.928 92 N CB 0.655 39.055 38.487 -0.145 0.000 1.059 92 N HN 0.408 nan 8.380 nan 0.000 0.467 93 Y N 1.472 121.636 120.300 -0.226 0.000 2.409 93 Y HA 0.692 5.309 4.550 0.112 0.000 0.343 93 Y C 0.413 176.162 175.900 -0.253 0.000 0.973 93 Y CA -0.234 57.731 58.100 -0.225 0.000 1.064 93 Y CB 1.297 39.595 38.460 -0.270 0.000 1.207 93 Y HN 0.589 nan 8.280 nan 0.000 0.452 94 G N 2.022 110.342 108.800 -0.800 0.000 2.474 94 G HA2 0.649 4.677 3.960 0.114 0.000 0.234 94 G HA3 0.649 4.677 3.960 0.114 0.000 0.234 94 G C -1.955 172.536 174.900 -0.682 0.000 1.204 94 G CA -0.239 44.506 45.100 -0.592 0.000 0.939 94 G HN 1.099 nan 8.290 nan 0.000 0.491 95 A N -1.353 121.160 122.820 -0.512 0.000 2.609 95 A HA 0.761 5.149 4.320 0.114 0.000 0.291 95 A C -1.963 175.390 177.584 -0.386 0.000 1.096 95 A CA -0.583 51.166 52.037 -0.481 0.000 0.684 95 A CB 1.225 20.015 19.000 -0.349 0.000 1.282 95 A HN 0.810 nan 8.150 nan 0.000 0.412 96 F N 1.787 121.562 119.950 -0.290 0.000 2.404 96 F HA 0.512 5.101 4.527 0.104 0.000 0.345 96 F C -1.757 173.880 175.800 -0.271 0.000 1.110 96 F CA -2.434 55.393 58.000 -0.289 0.000 1.130 96 F CB 1.188 39.984 39.000 -0.340 0.000 1.129 96 F HN 0.276 nan 8.300 nan 0.000 0.500 97 P HA 0.050 nan 4.420 nan 0.000 0.274 97 P C -0.902 176.212 177.300 -0.310 0.000 1.246 97 P CA -0.067 62.938 63.100 -0.158 0.000 0.795 97 P CB 0.665 32.268 31.700 -0.162 0.000 1.006 98 Q N -2.432 117.046 119.800 -0.537 0.000 2.487 98 Q HA -0.140 4.269 4.340 0.114 0.000 0.279 98 Q C -0.109 175.513 176.000 -0.630 0.000 1.228 98 Q CA 0.992 55.898 55.803 -1.495 0.000 0.873 98 Q CB -2.606 25.336 28.738 -1.326 0.000 1.260 98 Q HN 0.813 nan 8.270 nan 0.000 0.471 99 T N -3.764 110.740 114.554 -0.084 0.000 2.883 99 T HA 0.725 5.143 4.350 0.114 0.000 0.296 99 T C -1.574 173.512 174.700 0.643 0.000 1.117 99 T CA -0.799 61.499 62.100 0.330 0.000 1.006 99 T CB 2.358 71.338 68.868 0.186 0.000 1.191 99 T HN 0.308 nan 8.240 nan 0.000 0.508 100 W N 1.435 122.968 121.300 0.389 0.000 3.326 100 W HA 0.419 5.146 4.660 0.112 0.000 0.333 100 W C -1.162 175.531 176.519 0.290 0.000 1.108 100 W CA -0.970 56.602 57.345 0.379 0.000 1.245 100 W CB 1.630 31.361 29.460 0.452 0.000 1.331 100 W HN 0.734 nan 8.180 nan 0.000 0.464 101 E N 3.835 124.101 120.200 0.111 0.000 1.791 101 E HA -0.028 4.390 4.350 0.114 0.000 0.263 101 E C 0.059 176.415 176.600 -0.406 0.000 1.213 101 E CA 0.130 56.537 56.400 0.011 0.000 0.991 101 E CB 0.155 29.877 29.700 0.036 0.000 1.068 101 E HN 0.298 nan 8.360 nan 0.000 0.417 102 D N 4.105 124.219 120.400 -0.477 0.000 2.662 102 D HA -0.090 4.619 4.640 0.114 0.000 0.233 102 D C -1.419 174.604 176.300 -0.461 0.000 1.129 102 D CA -0.951 52.531 54.000 -0.863 0.000 0.851 102 D CB 0.989 41.558 40.800 -0.385 0.000 1.152 102 D HN 0.155 nan 8.370 nan 0.000 0.507 103 P HA 0.026 nan 4.420 nan 0.000 0.251 103 P C 0.332 177.574 177.300 -0.096 0.000 1.223 103 P CA 0.171 63.142 63.100 -0.215 0.000 0.796 103 P CB 0.501 32.129 31.700 -0.120 0.000 1.068 104 N N 0.184 118.825 118.700 -0.098 0.000 2.299 104 N HA 0.073 4.881 4.740 0.114 0.000 0.187 104 N C 0.615 176.126 175.510 0.002 0.000 1.099 104 N CA 0.380 53.420 53.050 -0.016 0.000 0.867 104 N CB 1.006 39.506 38.487 0.023 0.000 0.974 104 N HN 0.176 nan 8.380 nan 0.000 0.477 105 V N -2.764 117.159 119.914 0.014 0.000 2.925 105 V HA 0.520 4.708 4.120 0.114 0.000 0.311 105 V C 0.064 176.244 176.094 0.144 0.000 1.104 105 V CA -1.075 61.250 62.300 0.042 0.000 0.954 105 V CB 1.943 33.764 31.823 -0.004 0.000 1.022 105 V HN -0.137 nan 8.190 nan 0.000 0.427 106 S N 1.620 117.391 115.700 0.119 0.000 2.528 106 S HA 0.439 4.977 4.470 0.114 0.000 0.277 106 S C -0.380 174.370 174.600 0.251 0.000 1.297 106 S CA -0.196 58.104 58.200 0.168 0.000 1.052 106 S CB -0.331 62.913 63.200 0.073 0.000 0.917 106 S HN 0.883 nan 8.310 nan 0.000 0.492 107 H N 5.766 124.846 119.070 0.017 0.000 2.620 107 H HA 0.264 4.888 4.556 0.113 0.000 0.313 107 H C -1.382 173.993 175.328 0.078 0.000 1.075 107 H CA -1.934 54.159 56.048 0.075 0.000 1.397 107 H CB 0.748 30.581 29.762 0.118 0.000 1.446 107 H HN 0.436 nan 8.280 nan 0.000 0.493 108 P HA -0.117 nan 4.420 nan 0.000 0.222 108 P C 0.456 177.867 177.300 0.184 0.000 1.147 108 P CA 0.930 64.119 63.100 0.148 0.000 0.790 108 P CB 0.616 32.390 31.700 0.123 0.000 0.780 109 E N -0.270 120.100 120.200 0.283 0.000 2.216 109 E HA -0.060 4.358 4.350 0.114 0.000 0.192 109 E C 1.607 178.237 176.600 0.050 0.000 0.988 109 E CA 1.724 58.340 56.400 0.359 0.000 0.834 109 E CB -0.632 29.509 29.700 0.735 0.000 0.772 109 E HN 0.407 nan 8.360 nan 0.000 0.479 110 T N -4.671 109.873 114.554 -0.017 0.000 3.058 110 T HA 0.306 4.724 4.350 0.114 0.000 0.278 110 T C 0.947 175.571 174.700 -0.126 0.000 0.974 110 T CA 0.181 62.166 62.100 -0.193 0.000 0.893 110 T CB 0.150 68.822 68.868 -0.327 0.000 1.138 110 T HN 0.091 nan 8.240 nan 0.000 0.529 111 K N -0.044 120.335 120.400 -0.035 0.000 3.077 111 K HA 0.177 4.565 4.320 0.114 0.000 0.264 111 K C 0.240 176.806 176.600 -0.056 0.000 1.008 111 K CA 1.235 57.507 56.287 -0.025 0.000 0.740 111 K CB -2.718 29.760 32.500 -0.036 0.000 1.273 111 K HN 1.921 nan 8.250 nan 0.000 0.477 112 A N -1.013 121.761 122.820 -0.077 0.000 2.572 112 A HA 0.856 5.244 4.320 0.114 0.000 0.295 112 A C 0.385 177.862 177.584 -0.179 0.000 1.072 112 A CA -0.105 51.853 52.037 -0.132 0.000 0.691 112 A CB 1.407 20.290 19.000 -0.196 0.000 1.291 112 A HN 1.763 nan 8.150 nan 0.000 0.404 113 V N 0.427 120.251 119.914 -0.149 0.000 2.963 113 V HA 0.647 4.835 4.120 0.114 0.000 0.306 113 V C 0.906 176.766 176.094 -0.390 0.000 1.077 113 V CA 0.176 62.375 62.300 -0.169 0.000 1.124 113 V CB 0.347 32.120 31.823 -0.082 0.000 0.987 113 V HN 1.630 nan 8.190 nan 0.000 0.487 114 G N 1.939 110.476 108.800 -0.438 0.000 2.636 114 G HA2 0.256 4.284 3.960 0.114 0.000 0.246 114 G HA3 0.256 4.284 3.960 0.114 0.000 0.246 114 G C 0.386 175.159 174.900 -0.212 0.000 1.216 114 G CA 0.289 45.161 45.100 -0.381 0.000 0.854 114 G HN 1.142 nan 8.290 nan 0.000 0.572 115 D N -1.166 119.148 120.400 -0.143 0.000 2.319 115 D HA -0.031 4.677 4.640 0.114 0.000 0.230 115 D C 0.987 177.293 176.300 0.010 0.000 1.094 115 D CA -0.286 53.676 54.000 -0.063 0.000 0.856 115 D CB -0.189 40.587 40.800 -0.041 0.000 0.915 115 D HN 0.398 nan 8.370 nan 0.000 0.517 116 N N -0.267 118.422 118.700 -0.018 0.000 2.925 116 N HA -0.151 4.657 4.740 0.114 0.000 0.244 116 N C -1.408 174.388 175.510 0.476 0.000 1.000 116 N CA 0.971 54.128 53.050 0.179 0.000 0.895 116 N CB -0.955 37.684 38.487 0.253 0.000 1.119 116 N HN 0.311 nan 8.380 nan 0.000 0.569 117 D N -0.918 119.663 120.400 0.301 0.000 2.423 117 D HA 0.479 5.187 4.640 0.114 0.000 0.235 117 D C -2.485 173.959 176.300 0.240 0.000 1.011 117 D CA -1.344 52.795 54.000 0.231 0.000 0.963 117 D CB 1.386 42.232 40.800 0.077 0.000 1.349 117 D HN -0.067 nan 8.370 nan 0.000 0.508 118 P HA 0.080 nan 4.420 nan 0.000 0.267 118 P C 0.205 177.498 177.300 -0.012 0.000 1.200 118 P CA -0.123 62.966 63.100 -0.018 0.000 0.772 118 P CB 0.671 32.178 31.700 -0.322 0.000 0.855 119 I N 2.579 123.168 120.570 0.031 0.000 2.710 119 I HA -0.052 4.187 4.170 0.114 0.000 0.286 119 I C 0.370 176.364 176.117 -0.205 0.000 1.181 119 I CA 0.194 61.486 61.300 -0.014 0.000 1.430 119 I CB 0.162 38.190 38.000 0.047 0.000 1.367 119 I HN 0.379 nan 8.210 nan 0.000 0.577 120 N N 4.997 123.557 118.700 -0.233 0.000 2.515 120 N HA 0.476 5.284 4.740 0.114 0.000 0.279 120 N C -1.368 173.806 175.510 -0.560 0.000 1.164 120 N CA -0.520 52.268 53.050 -0.436 0.000 0.982 120 N CB 1.752 40.032 38.487 -0.345 0.000 1.170 120 N HN 0.244 nan 8.380 nan 0.000 0.474 121 V N 2.076 121.537 119.914 -0.755 0.000 2.638 121 V HA 0.359 4.547 4.120 0.114 0.000 0.306 121 V C -0.713 175.019 176.094 -0.603 0.000 1.052 121 V CA -0.760 61.095 62.300 -0.742 0.000 0.885 121 V CB 1.570 32.789 31.823 -1.007 0.000 0.999 121 V HN 0.455 nan 8.190 nan 0.000 0.424 122 L N 3.806 124.754 121.223 -0.459 0.000 2.295 122 L HA 0.578 4.986 4.340 0.114 0.000 0.281 122 L C 0.068 176.753 176.870 -0.310 0.000 1.018 122 L CA -0.276 54.323 54.840 -0.402 0.000 0.841 122 L CB 1.350 43.015 42.059 -0.657 0.000 1.218 122 L HN 0.573 nan 8.230 nan 0.000 0.424 123 E N 4.649 124.714 120.200 -0.225 0.000 2.115 123 E HA 0.173 4.591 4.350 0.114 0.000 0.282 123 E C 0.440 176.961 176.600 -0.132 0.000 0.987 123 E CA -0.319 55.977 56.400 -0.173 0.000 0.797 123 E CB 1.686 31.289 29.700 -0.161 0.000 1.086 123 E HN 0.733 nan 8.360 nan 0.000 0.397 124 I N 1.592 122.062 120.570 -0.166 0.000 3.928 124 I HA 0.376 4.614 4.170 0.114 0.000 0.335 124 I C 0.880 176.920 176.117 -0.127 0.000 1.325 124 I CA -0.573 60.601 61.300 -0.210 0.000 1.107 124 I CB 0.369 38.082 38.000 -0.479 0.000 1.014 124 I HN 0.289 nan 8.210 nan 0.000 0.400 125 G N 1.317 110.090 108.800 -0.046 0.000 2.699 125 G HA2 0.072 4.101 3.960 0.114 0.000 0.246 125 G HA3 0.072 4.101 3.960 0.114 0.000 0.246 125 G C 0.465 175.403 174.900 0.063 0.000 1.219 125 G CA -0.180 44.957 45.100 0.061 0.000 0.866 125 G HN 0.471 nan 8.290 nan 0.000 0.572 126 E N -0.526 119.732 120.200 0.097 0.000 2.058 126 E HA -0.086 4.332 4.350 0.114 0.000 0.194 126 E C 0.912 177.530 176.600 0.030 0.000 0.997 126 E CA 1.094 57.540 56.400 0.076 0.000 0.801 126 E CB -0.143 29.602 29.700 0.076 0.000 0.746 126 E HN 0.367 nan 8.360 nan 0.000 0.450 127 T N 1.763 116.331 114.554 0.022 0.000 2.851 127 T HA 0.227 4.645 4.350 0.114 0.000 0.298 127 T C 0.394 175.084 174.700 -0.018 0.000 0.977 127 T CA -0.215 61.898 62.100 0.022 0.000 1.126 127 T CB 0.578 69.468 68.868 0.036 0.000 0.916 127 T HN 0.002 nan 8.240 nan 0.000 0.529 128 I N 3.029 123.594 120.570 -0.008 0.000 2.556 128 I HA 0.310 4.548 4.170 0.114 0.000 0.284 128 I C 0.997 177.119 176.117 0.009 0.000 1.114 128 I CA -0.369 60.908 61.300 -0.038 0.000 1.418 128 I CB 0.532 38.538 38.000 0.010 0.000 1.394 128 I HN 0.661 nan 8.210 nan 0.000 0.552 129 A N 6.750 129.550 122.820 -0.033 0.000 2.240 129 A HA 0.618 5.006 4.320 0.114 0.000 0.292 129 A C -0.838 176.774 177.584 0.047 0.000 1.121 129 A CA -0.235 51.779 52.037 -0.038 0.000 0.851 129 A CB 0.534 19.445 19.000 -0.147 0.000 1.167 129 A HN 0.682 nan 8.150 nan 0.000 0.503 130 Y N -2.288 118.000 120.300 -0.020 0.000 2.485 130 Y HA 0.646 5.192 4.550 -0.007 0.000 0.345 130 Y C 0.071 175.964 175.900 -0.011 0.000 0.998 130 Y CA -0.965 57.132 58.100 -0.005 0.000 1.059 130 Y CB 0.425 38.894 38.460 0.014 0.000 1.234 130 Y HN 0.446 nan 8.280 nan 0.000 0.461 131 T N 3.197 117.834 114.554 0.139 0.000 2.871 131 T HA 0.363 4.782 4.350 0.114 0.000 0.296 131 T C 1.132 175.886 174.700 0.090 0.000 0.998 131 T CA 1.704 63.845 62.100 0.068 0.000 1.162 131 T CB -0.039 68.915 68.868 0.143 0.000 0.947 131 T HN 1.446 nan 8.240 nan 0.000 0.536 132 G N 2.860 111.635 108.800 -0.043 0.000 2.195 132 G HA2 -0.238 3.790 3.960 0.114 0.000 0.246 132 G HA3 -0.238 3.790 3.960 0.114 0.000 0.246 132 G C 0.135 174.962 174.900 -0.121 0.000 0.984 132 G CA 0.137 45.215 45.100 -0.038 0.000 0.633 132 G HN 0.801 nan 8.290 nan 0.000 0.525 133 Q N 0.498 120.049 119.800 -0.415 0.000 2.330 133 Q HA 0.441 4.849 4.340 0.114 0.000 0.279 133 Q C -0.119 175.678 176.000 -0.338 0.000 1.024 133 Q CA -0.009 55.390 55.803 -0.673 0.000 0.900 133 Q CB 0.799 28.761 28.738 -1.292 0.000 1.221 133 Q HN 0.264 nan 8.270 nan 0.000 0.396 134 V N 5.736 125.521 119.914 -0.215 0.000 2.328 134 V HA 0.286 4.475 4.120 0.114 0.000 0.278 134 V C -0.333 175.702 176.094 -0.097 0.000 1.021 134 V CA -0.424 61.761 62.300 -0.192 0.000 0.838 134 V CB 0.900 32.534 31.823 -0.316 0.000 0.999 134 V HN 0.766 nan 8.190 nan 0.000 0.447 135 K N 3.714 124.056 120.400 -0.097 0.000 2.281 135 K HA 0.838 5.226 4.320 0.114 0.000 0.242 135 K C -1.052 175.551 176.600 0.005 0.000 0.971 135 K CA -1.111 55.151 56.287 -0.043 0.000 0.834 135 K CB 1.864 34.320 32.500 -0.073 0.000 1.181 135 K HN 0.296 nan 8.250 nan 0.000 0.435 136 Q N 1.050 120.866 119.800 0.026 0.000 2.278 136 Q HA 0.406 4.814 4.340 0.114 0.000 0.257 136 Q C -0.725 175.311 176.000 0.059 0.000 0.928 136 Q CA -0.753 55.078 55.803 0.046 0.000 0.932 136 Q CB 1.896 30.654 28.738 0.033 0.000 1.221 136 Q HN 0.572 nan 8.270 nan 0.000 0.434 137 V N -0.923 119.059 119.914 0.113 0.000 3.040 137 V HA 0.780 4.968 4.120 0.114 0.000 0.312 137 V C -0.991 175.215 176.094 0.186 0.000 1.115 137 V CA -1.218 61.162 62.300 0.134 0.000 0.998 137 V CB 2.167 34.081 31.823 0.151 0.000 1.042 137 V HN 0.757 nan 8.190 nan 0.000 0.433 138 K N 2.743 123.232 120.400 0.148 0.000 2.164 138 K HA 0.880 5.268 4.320 0.114 0.000 0.258 138 K C -0.305 176.410 176.600 0.192 0.000 0.951 138 K CA -0.253 56.138 56.287 0.173 0.000 0.844 138 K CB 2.180 34.734 32.500 0.089 0.000 1.099 138 K HN 1.247 nan 8.250 nan 0.000 0.435 139 A N 3.877 126.851 122.820 0.256 0.000 2.328 139 A HA 0.347 4.736 4.320 0.114 0.000 0.284 139 A C 0.596 178.237 177.584 0.094 0.000 1.160 139 A CA -0.813 51.320 52.037 0.160 0.000 0.818 139 A CB 0.074 19.167 19.000 0.156 0.000 1.087 139 A HN 0.880 nan 8.150 nan 0.000 0.504 140 L N 1.988 123.236 121.223 0.041 0.000 2.500 140 L HA 0.427 4.835 4.340 0.114 0.000 0.219 140 L C 1.224 178.107 176.870 0.022 0.000 1.057 140 L CA 0.699 55.557 54.840 0.029 0.000 0.854 140 L CB 0.034 42.096 42.059 0.005 0.000 1.078 140 L HN 0.875 nan 8.230 nan 0.000 0.480 141 G N -0.297 108.507 108.800 0.008 0.000 2.348 141 G HA2 0.461 4.489 3.960 0.114 0.000 0.296 141 G HA3 0.461 4.489 3.960 0.114 0.000 0.296 141 G C -2.131 172.774 174.900 0.009 0.000 1.258 141 G CA -0.322 44.785 45.100 0.011 0.000 0.868 141 G HN -0.123 nan 8.290 nan 0.000 0.488 142 I N -0.648 119.943 120.570 0.035 0.000 2.828 142 I HA 0.668 4.906 4.170 0.114 0.000 0.295 142 I C -1.350 174.879 176.117 0.186 0.000 1.459 142 I CA -1.028 60.336 61.300 0.105 0.000 1.015 142 I CB 2.108 40.185 38.000 0.128 0.000 1.345 142 I HN 0.624 nan 8.210 nan 0.000 0.449 143 M N 5.574 125.331 119.600 0.262 0.000 2.530 143 M HA 0.603 5.151 4.480 0.114 0.000 0.307 143 M C -0.628 175.910 176.300 0.396 0.000 1.161 143 M CA -0.702 54.772 55.300 0.290 0.000 0.903 143 M CB 2.217 34.907 32.600 0.150 0.000 1.711 143 M HN 0.613 nan 8.290 nan 0.000 0.451 144 A N 3.216 126.211 122.820 0.293 0.000 2.736 144 A HA 0.544 4.932 4.320 0.114 0.000 0.335 144 A C -0.967 176.491 177.584 -0.209 0.000 1.446 144 A CA -0.483 51.393 52.037 -0.268 0.000 1.028 144 A CB -0.196 18.482 19.000 -0.537 0.000 1.154 144 A HN 0.713 nan 8.150 nan 0.000 0.507 145 L N 3.463 124.464 121.223 -0.371 0.000 2.319 145 L HA 0.332 4.741 4.340 0.114 0.000 0.280 145 L C -0.485 176.068 176.870 -0.527 0.000 1.099 145 L CA -0.214 54.196 54.840 -0.716 0.000 0.828 145 L CB 0.670 42.308 42.059 -0.701 0.000 1.150 145 L HN 0.468 nan 8.230 nan 0.000 0.442 146 L N 5.251 126.186 121.223 -0.480 0.000 2.282 146 L HA 0.259 4.667 4.340 0.114 0.000 0.287 146 L C -0.254 176.452 176.870 -0.274 0.000 1.075 146 L CA -0.017 54.618 54.840 -0.342 0.000 0.839 146 L CB 0.389 42.280 42.059 -0.279 0.000 1.219 146 L HN 0.619 nan 8.230 nan 0.000 0.434 147 D N 4.819 125.089 120.400 -0.217 0.000 2.380 147 D HA 0.092 4.800 4.640 0.114 0.000 0.230 147 D C 0.395 176.630 176.300 -0.108 0.000 1.154 147 D CA -0.071 53.855 54.000 -0.122 0.000 0.859 147 D CB 0.521 41.287 40.800 -0.057 0.000 1.045 147 D HN 0.535 nan 8.370 nan 0.000 0.495 148 E N 2.339 122.474 120.200 -0.108 0.000 2.238 148 E HA -0.253 4.165 4.350 0.114 0.000 0.219 148 E C 0.826 177.364 176.600 -0.104 0.000 1.275 148 E CA 0.548 56.887 56.400 -0.101 0.000 0.714 148 E CB -1.434 28.214 29.700 -0.088 0.000 1.154 148 E HN 0.869 nan 8.360 nan 0.000 0.363 149 G N 0.008 108.732 108.800 -0.127 0.000 2.143 149 G HA2 -0.327 3.701 3.960 0.114 0.000 0.249 149 G HA3 -0.327 3.701 3.960 0.114 0.000 0.249 149 G C -0.110 174.700 174.900 -0.151 0.000 0.981 149 G CA 0.605 45.626 45.100 -0.131 0.000 0.665 149 G HN 0.409 nan 8.290 nan 0.000 0.528 150 E N 0.069 120.165 120.200 -0.173 0.000 2.256 150 E HA 0.507 4.925 4.350 0.114 0.000 0.267 150 E C -0.393 176.039 176.600 -0.281 0.000 0.892 150 E CA -0.749 55.528 56.400 -0.206 0.000 0.775 150 E CB 1.378 30.984 29.700 -0.157 0.000 1.207 150 E HN 0.070 nan 8.360 nan 0.000 0.420 151 T N 1.737 116.060 114.554 -0.386 0.000 2.817 151 T HA 0.092 4.510 4.350 0.114 0.000 0.295 151 T C -0.357 174.120 174.700 -0.370 0.000 0.958 151 T CA 0.338 62.141 62.100 -0.494 0.000 1.157 151 T CB 0.028 68.480 68.868 -0.694 0.000 0.898 151 T HN 0.379 nan 8.240 nan 0.000 0.536 152 D N 3.034 123.207 120.400 -0.378 0.000 2.846 152 D HA 0.178 4.887 4.640 0.114 0.000 0.279 152 D C -0.785 175.406 176.300 -0.181 0.000 1.222 152 D CA -0.653 53.225 54.000 -0.203 0.000 0.769 152 D CB 0.006 40.704 40.800 -0.171 0.000 1.299 152 D HN 0.485 nan 8.370 nan 0.000 0.537 153 W N 2.374 123.630 121.300 -0.074 0.000 2.314 153 W HA 0.124 4.850 4.660 0.111 0.000 0.339 153 W C 0.831 177.272 176.519 -0.129 0.000 1.293 153 W CA -0.092 57.227 57.345 -0.045 0.000 1.288 153 W CB 0.655 30.126 29.460 0.018 0.000 1.186 153 W HN -0.088 nan 8.180 nan 0.000 0.566 154 K N 3.569 124.037 120.400 0.114 0.000 2.507 154 K HA 0.345 4.734 4.320 0.114 0.000 0.253 154 K C -0.853 175.707 176.600 -0.067 0.000 0.969 154 K CA -0.908 55.322 56.287 -0.096 0.000 0.908 154 K CB 1.093 33.437 32.500 -0.260 0.000 1.127 154 K HN 0.186 nan 8.250 nan 0.000 0.437 155 V N 4.574 124.390 119.914 -0.162 0.000 2.614 155 V HA 0.227 4.415 4.120 0.114 0.000 0.291 155 V C 0.690 176.652 176.094 -0.219 0.000 1.049 155 V CA -0.397 61.801 62.300 -0.170 0.000 1.038 155 V CB 0.520 32.200 31.823 -0.239 0.000 0.980 155 V HN 0.532 nan 8.190 nan 0.000 0.481 156 I N 4.540 125.021 120.570 -0.148 0.000 2.321 156 I HA 0.689 4.927 4.170 0.114 0.000 0.291 156 I C 0.319 176.361 176.117 -0.125 0.000 0.998 156 I CA 0.149 61.349 61.300 -0.168 0.000 1.227 156 I CB 1.298 39.220 38.000 -0.130 0.000 1.368 156 I HN 0.743 nan 8.210 nan 0.000 0.466 157 A N 6.905 129.636 122.820 -0.148 0.000 2.527 157 A HA 0.900 5.289 4.320 0.114 0.000 0.293 157 A C -1.409 176.120 177.584 -0.092 0.000 1.117 157 A CA -0.563 51.427 52.037 -0.078 0.000 0.723 157 A CB 1.855 20.817 19.000 -0.063 0.000 1.313 157 A HN 0.663 nan 8.150 nan 0.000 0.411 158 I N 0.416 120.966 120.570 -0.033 0.000 2.619 158 I HA 0.310 4.548 4.170 0.114 0.000 0.292 158 I C -0.958 175.163 176.117 0.006 0.000 1.100 158 I CA -0.494 60.788 61.300 -0.030 0.000 1.043 158 I CB 1.796 39.788 38.000 -0.013 0.000 1.239 158 I HN 0.744 nan 8.210 nan 0.000 0.420 159 D N 6.892 127.290 120.400 -0.003 0.000 2.520 159 D HA -0.036 4.672 4.640 0.114 0.000 0.243 159 D C 1.483 177.795 176.300 0.019 0.000 1.160 159 D CA 0.390 54.394 54.000 0.008 0.000 0.877 159 D CB 0.805 41.603 40.800 -0.003 0.000 1.150 159 D HN 0.563 nan 8.370 nan 0.000 0.494 160 I N 1.630 122.215 120.570 0.024 0.000 2.700 160 I HA -0.227 4.012 4.170 0.114 0.000 0.261 160 I C 0.953 177.079 176.117 0.015 0.000 1.219 160 I CA 0.814 62.126 61.300 0.020 0.000 1.463 160 I CB -0.185 37.826 38.000 0.018 0.000 1.092 160 I HN 0.106 nan 8.210 nan 0.000 0.452 161 N N 1.131 119.841 118.700 0.017 0.000 2.463 161 N HA -0.039 4.769 4.740 0.114 0.000 0.181 161 N C 0.381 175.902 175.510 0.018 0.000 1.078 161 N CA 0.448 53.508 53.050 0.018 0.000 0.902 161 N CB -0.462 38.038 38.487 0.023 0.000 0.970 161 N HN 0.547 nan 8.380 nan 0.000 0.451 162 D N 1.468 121.880 120.400 0.020 0.000 2.455 162 D HA 0.000 4.709 4.640 0.114 0.000 0.241 162 D C -1.451 174.856 176.300 0.012 0.000 1.138 162 D CA -1.435 52.581 54.000 0.026 0.000 0.877 162 D CB 1.772 42.599 40.800 0.044 0.000 1.187 162 D HN -0.028 nan 8.370 nan 0.000 0.451 163 P HA -0.124 nan 4.420 nan 0.000 0.217 163 P C 1.243 178.519 177.300 -0.040 0.000 1.148 163 P CA 0.974 64.067 63.100 -0.011 0.000 0.834 163 P CB 0.216 31.911 31.700 -0.008 0.000 0.783 164 L N -2.308 118.885 121.223 -0.049 0.000 2.592 164 L HA 0.150 4.558 4.340 0.114 0.000 0.227 164 L C 2.207 179.022 176.870 -0.092 0.000 1.127 164 L CA 0.216 54.982 54.840 -0.123 0.000 0.884 164 L CB -0.604 41.363 42.059 -0.152 0.000 1.065 164 L HN -0.063 nan 8.230 nan 0.000 0.457 165 A N 1.446 124.248 122.820 -0.029 0.000 1.917 165 A HA -0.143 4.245 4.320 0.114 0.000 0.219 165 A C -0.225 177.346 177.584 -0.023 0.000 1.182 165 A CA 1.634 53.666 52.037 -0.009 0.000 0.633 165 A CB -1.623 17.380 19.000 0.005 0.000 0.819 165 A HN 0.275 nan 8.150 nan 0.000 0.448 166 P HA -0.111 nan 4.420 nan 0.000 0.220 166 P C 0.889 178.167 177.300 -0.037 0.000 1.148 166 P CA 1.285 64.369 63.100 -0.027 0.000 0.803 166 P CB -0.027 31.657 31.700 -0.026 0.000 0.782 167 K N -1.195 119.150 120.400 -0.093 0.000 2.426 167 K HA 0.145 4.533 4.320 0.114 0.000 0.193 167 K C 0.241 176.803 176.600 -0.063 0.000 1.028 167 K CA 0.190 56.407 56.287 -0.117 0.000 1.047 167 K CB 0.050 32.346 32.500 -0.341 0.000 0.821 167 K HN 0.196 nan 8.250 nan 0.000 0.513 168 L N 1.697 122.900 121.223 -0.033 0.000 2.295 168 L HA 0.265 4.673 4.340 0.114 0.000 0.281 168 L C 0.414 177.316 176.870 0.052 0.000 1.018 168 L CA -0.382 54.488 54.840 0.049 0.000 0.841 168 L CB 1.081 43.184 42.059 0.074 0.000 1.218 168 L HN 0.047 nan 8.230 nan 0.000 0.424 169 N N 0.357 119.098 118.700 0.068 0.000 2.211 169 N HA 0.142 4.950 4.740 0.114 0.000 0.216 169 N C -0.406 175.139 175.510 0.059 0.000 1.240 169 N CA 0.071 53.154 53.050 0.056 0.000 0.895 169 N CB 1.460 39.974 38.487 0.046 0.000 1.102 169 N HN 0.510 nan 8.380 nan 0.000 0.498 170 D N -0.360 120.081 120.400 0.068 0.000 2.626 170 D HA 0.209 4.917 4.640 0.114 0.000 0.278 170 D C 0.655 176.991 176.300 0.061 0.000 1.211 170 D CA -0.663 53.372 54.000 0.058 0.000 0.903 170 D CB 1.988 42.819 40.800 0.051 0.000 1.408 170 D HN -0.263 nan 8.370 nan 0.000 0.454 171 I N 1.517 122.113 120.570 0.042 0.000 2.335 171 I HA -0.180 4.058 4.170 0.114 0.000 0.251 171 I C 1.557 177.704 176.117 0.050 0.000 1.129 171 I CA 1.777 63.097 61.300 0.033 0.000 1.402 171 I CB -0.193 37.812 38.000 0.008 0.000 1.069 171 I HN 0.368 nan 8.210 nan 0.000 0.424 172 E N 0.505 120.737 120.200 0.052 0.000 2.153 172 E HA -0.202 4.216 4.350 0.114 0.000 0.194 172 E C 1.798 178.454 176.600 0.093 0.000 0.988 172 E CA 1.402 57.836 56.400 0.057 0.000 0.811 172 E CB -0.356 29.370 29.700 0.044 0.000 0.746 172 E HN 0.525 nan 8.360 nan 0.000 0.466 173 D N -0.167 120.317 120.400 0.139 0.000 2.219 173 D HA -0.090 4.618 4.640 0.114 0.000 0.205 173 D C 1.866 178.372 176.300 0.343 0.000 0.970 173 D CA 0.612 54.764 54.000 0.253 0.000 0.851 173 D CB -0.043 40.920 40.800 0.272 0.000 0.943 173 D HN 0.080 nan 8.370 nan 0.000 0.488 174 V N 1.418 121.479 119.914 0.245 0.000 2.343 174 V HA -0.227 3.961 4.120 0.114 0.000 0.247 174 V C 2.267 178.528 176.094 0.280 0.000 1.051 174 V CA 1.578 64.044 62.300 0.278 0.000 1.036 174 V CB -0.489 31.381 31.823 0.079 0.000 0.654 174 V HN 0.183 nan 8.190 nan 0.000 0.451 175 E N -0.215 120.077 120.200 0.154 0.000 2.153 175 E HA -0.209 4.209 4.350 0.114 0.000 0.194 175 E C 2.302 178.935 176.600 0.055 0.000 0.988 175 E CA 0.992 57.451 56.400 0.098 0.000 0.811 175 E CB -0.110 29.620 29.700 0.050 0.000 0.746 175 E HN 0.543 nan 8.360 nan 0.000 0.466 176 K N -0.021 120.386 120.400 0.011 0.000 1.984 176 K HA -0.131 4.257 4.320 0.114 0.000 0.209 176 K C 1.793 178.204 176.600 -0.315 0.000 1.046 176 K CA 1.393 57.543 56.287 -0.228 0.000 0.934 176 K CB -0.064 32.160 32.500 -0.461 0.000 0.717 176 K HN 0.164 nan 8.250 nan 0.000 0.438 177 Y N -1.500 118.829 120.300 0.048 0.000 2.503 177 Y HA 0.079 4.698 4.550 0.115 0.000 0.278 177 Y C 0.471 176.164 175.900 -0.345 0.000 1.111 177 Y CA 0.250 58.257 58.100 -0.156 0.000 1.270 177 Y CB 0.527 38.858 38.460 -0.215 0.000 1.063 177 Y HN -0.071 nan 8.280 nan 0.000 0.548 178 F N 1.197 121.234 119.950 0.144 0.000 2.597 178 F HA 0.370 4.965 4.527 0.114 0.000 0.336 178 F C -2.520 173.320 175.800 0.068 0.000 1.432 178 F CA -3.044 55.019 58.000 0.104 0.000 1.120 178 F CB 0.081 39.144 39.000 0.105 0.000 1.253 178 F HN -0.202 nan 8.300 nan 0.000 0.546 179 P HA 0.162 nan 4.420 nan 0.000 0.264 179 P C 0.992 178.361 177.300 0.116 0.000 1.193 179 P CA 1.200 64.363 63.100 0.105 0.000 0.763 179 P CB 1.333 33.061 31.700 0.046 0.000 0.810 180 G N 2.287 111.149 108.800 0.103 0.000 2.268 180 G HA2 -0.332 3.697 3.960 0.114 0.000 0.240 180 G HA3 -0.332 3.697 3.960 0.114 0.000 0.240 180 G C 0.664 175.636 174.900 0.120 0.000 1.010 180 G CA 0.272 45.433 45.100 0.101 0.000 0.618 180 G HN 0.543 nan 8.290 nan 0.000 0.516 181 L N 1.189 122.499 121.223 0.146 0.000 2.046 181 L HA 0.285 4.694 4.340 0.114 0.000 0.208 181 L C 2.754 179.690 176.870 0.111 0.000 1.077 181 L CA 2.469 57.391 54.840 0.137 0.000 0.747 181 L CB -0.495 41.659 42.059 0.157 0.000 0.896 181 L HN 0.437 nan 8.230 nan 0.000 0.432 182 L N -0.959 120.315 121.223 0.085 0.000 2.046 182 L HA -0.212 4.196 4.340 0.114 0.000 0.208 182 L C 2.752 179.645 176.870 0.038 0.000 1.077 182 L CA 1.284 56.151 54.840 0.046 0.000 0.747 182 L CB -0.563 41.505 42.059 0.015 0.000 0.896 182 L HN 0.269 nan 8.230 nan 0.000 0.432 183 R N 0.761 121.294 120.500 0.054 0.000 2.081 183 R HA -0.126 4.282 4.340 0.114 0.000 0.235 183 R C 2.215 178.572 176.300 0.096 0.000 1.131 183 R CA 1.771 57.905 56.100 0.057 0.000 0.960 183 R CB -0.695 29.646 30.300 0.068 0.000 0.856 183 R HN 0.310 nan 8.270 nan 0.000 0.436 184 A N -0.945 121.950 122.820 0.124 0.000 1.933 184 A HA -0.121 4.267 4.320 0.114 0.000 0.218 184 A C 2.199 179.837 177.584 0.089 0.000 1.175 184 A CA 2.023 54.152 52.037 0.154 0.000 0.628 184 A CB -0.970 18.144 19.000 0.190 0.000 0.814 184 A HN 0.469 nan 8.150 nan 0.000 0.444 185 T N 0.025 114.665 114.554 0.143 0.000 2.708 185 T HA -0.159 4.259 4.350 0.114 0.000 0.266 185 T C 1.913 176.822 174.700 0.348 0.000 1.037 185 T CA 1.644 63.919 62.100 0.291 0.000 1.146 185 T CB -0.460 68.589 68.868 0.302 0.000 0.865 185 T HN 0.732 nan 8.240 nan 0.000 0.435 186 N N 0.950 119.730 118.700 0.133 0.000 2.043 186 N HA -0.173 4.636 4.740 0.114 0.000 0.193 186 N C 1.895 177.589 175.510 0.307 0.000 1.037 186 N CA 1.846 54.931 53.050 0.058 0.000 0.851 186 N CB -0.127 38.275 38.487 -0.141 0.000 1.027 186 N HN 0.516 nan 8.380 nan 0.000 0.422 187 E N -1.033 119.287 120.200 0.200 0.000 2.058 187 E HA -0.249 4.169 4.350 0.114 0.000 0.194 187 E C 1.770 178.458 176.600 0.146 0.000 0.997 187 E CA 1.313 57.819 56.400 0.177 0.000 0.801 187 E CB -0.361 29.442 29.700 0.172 0.000 0.746 187 E HN 0.591 nan 8.360 nan 0.000 0.450 188 W N 0.004 121.227 121.300 -0.129 0.000 2.333 188 W HA -0.208 4.522 4.660 0.117 0.000 0.316 188 W C 1.847 178.201 176.519 -0.275 0.000 1.215 188 W CA 1.791 58.920 57.345 -0.359 0.000 1.278 188 W CB -0.450 28.621 29.460 -0.648 0.000 1.154 188 W HN 0.105 nan 8.180 nan 0.000 0.486 189 F N 0.166 120.325 119.950 0.349 0.000 2.407 189 F HA -0.019 4.574 4.527 0.110 0.000 0.299 189 F C 2.357 178.282 175.800 0.207 0.000 1.097 189 F CA 1.376 59.523 58.000 0.245 0.000 1.422 189 F CB -0.696 38.479 39.000 0.292 0.000 1.067 189 F HN -0.211 nan 8.300 nan 0.000 0.539 190 R N 0.382 121.079 120.500 0.329 0.000 2.062 190 R HA -0.057 4.351 4.340 0.114 0.000 0.229 190 R C 2.129 178.459 176.300 0.050 0.000 1.128 190 R CA 1.832 58.035 56.100 0.173 0.000 0.960 190 R CB -0.384 30.034 30.300 0.196 0.000 0.855 190 R HN 0.408 nan 8.270 nan 0.000 0.432 191 I N -1.657 118.905 120.570 -0.013 0.000 3.941 191 I HA 0.059 4.297 4.170 0.114 0.000 0.321 191 I C 1.572 177.535 176.117 -0.258 0.000 1.284 191 I CA -0.033 61.198 61.300 -0.116 0.000 1.226 191 I CB -0.049 37.904 38.000 -0.079 0.000 1.045 191 I HN 0.063 nan 8.210 nan 0.000 0.420 192 Y N 2.254 122.185 120.300 -0.615 0.000 2.403 192 Y HA 0.064 4.683 4.550 0.114 0.000 0.291 192 Y C 1.576 177.143 175.900 -0.555 0.000 1.143 192 Y CA 0.827 58.402 58.100 -0.876 0.000 1.257 192 Y CB -0.892 36.535 38.460 -1.723 0.000 0.984 192 Y HN 0.099 nan 8.280 nan 0.000 0.550 193 K N 0.239 120.130 120.400 -0.848 0.000 2.358 193 K HA 0.286 4.675 4.320 0.114 0.000 0.197 193 K C 1.511 177.866 176.600 -0.408 0.000 1.025 193 K CA 0.155 56.036 56.287 -0.676 0.000 1.104 193 K CB 0.157 32.220 32.500 -0.729 0.000 0.855 193 K HN 0.331 nan 8.250 nan 0.000 0.531 194 I N 1.841 122.209 120.570 -0.338 0.000 2.208 194 I HA -0.200 4.038 4.170 0.114 0.000 0.245 194 I C -0.917 175.042 176.117 -0.262 0.000 1.097 194 I CA 1.239 62.397 61.300 -0.237 0.000 1.363 194 I CB -0.932 36.969 38.000 -0.165 0.000 1.051 194 I HN 0.047 nan 8.210 nan 0.000 0.413 195 P HA -0.144 nan 4.420 nan 0.000 0.219 195 P C 0.744 177.808 177.300 -0.394 0.000 1.146 195 P CA 1.297 64.051 63.100 -0.578 0.000 0.808 195 P CB -0.094 30.927 31.700 -1.133 0.000 0.779 196 D N -1.601 118.610 120.400 -0.315 0.000 2.348 196 D HA 0.061 4.769 4.640 0.114 0.000 0.216 196 D C 1.578 177.788 176.300 -0.150 0.000 0.970 196 D CA 1.270 55.147 54.000 -0.206 0.000 0.889 196 D CB -0.594 40.083 40.800 -0.205 0.000 0.912 196 D HN 0.189 nan 8.370 nan 0.000 0.524 197 G N 0.520 109.229 108.800 -0.152 0.000 2.131 197 G HA2 -0.277 3.752 3.960 0.114 0.000 0.223 197 G HA3 -0.277 3.752 3.960 0.114 0.000 0.223 197 G C 0.242 175.075 174.900 -0.111 0.000 0.990 197 G CA -0.151 44.885 45.100 -0.106 0.000 0.671 197 G HN 0.315 nan 8.290 nan 0.000 0.521 198 K N 0.519 120.829 120.400 -0.150 0.000 2.106 198 K HA 0.586 4.974 4.320 0.114 0.000 0.246 198 K C -2.228 174.288 176.600 -0.140 0.000 0.987 198 K CA -1.918 54.280 56.287 -0.148 0.000 0.904 198 K CB 1.190 33.575 32.500 -0.192 0.000 1.071 198 K HN 0.035 nan 8.250 nan 0.000 0.453 199 P HA 0.009 nan 4.420 nan 0.000 0.274 199 P C -0.869 176.363 177.300 -0.113 0.000 1.246 199 P CA -0.405 62.636 63.100 -0.099 0.000 0.795 199 P CB 0.436 32.087 31.700 -0.082 0.000 1.006 200 E N 1.056 121.206 120.200 -0.084 0.000 2.452 200 E HA -0.043 4.375 4.350 0.114 0.000 0.261 200 E C -0.265 176.294 176.600 -0.069 0.000 0.987 200 E CA 0.206 56.566 56.400 -0.068 0.000 0.926 200 E CB 0.068 29.748 29.700 -0.033 0.000 0.934 200 E HN 0.354 nan 8.360 nan 0.000 0.452 201 N N 1.186 119.848 118.700 -0.063 0.000 2.379 201 N HA 0.130 4.938 4.740 0.114 0.000 0.260 201 N C -0.929 174.530 175.510 -0.085 0.000 1.254 201 N CA -0.404 52.592 53.050 -0.090 0.000 0.958 201 N CB 1.126 39.560 38.487 -0.088 0.000 1.208 201 N HN 0.266 nan 8.380 nan 0.000 0.532 202 Q N -0.019 119.685 119.800 -0.160 0.000 2.456 202 Q HA 0.511 4.919 4.340 0.114 0.000 0.283 202 Q C -1.566 174.281 176.000 -0.254 0.000 1.084 202 Q CA -0.781 54.959 55.803 -0.105 0.000 0.801 202 Q CB 1.861 30.558 28.738 -0.068 0.000 1.434 202 Q HN 0.418 nan 8.270 nan 0.000 0.419 203 F N 0.571 120.478 119.950 -0.073 0.000 2.480 203 F HA 0.788 5.382 4.527 0.112 0.000 0.329 203 F C 0.783 176.472 175.800 -0.186 0.000 1.091 203 F CA -0.691 57.238 58.000 -0.118 0.000 0.972 203 F CB 1.579 40.549 39.000 -0.049 0.000 1.150 203 F HN 0.804 nan 8.300 nan 0.000 0.467 204 A N 2.035 124.764 122.820 -0.152 0.000 2.327 204 A HA 0.454 4.843 4.320 0.114 0.000 0.255 204 A C 0.014 177.421 177.584 -0.295 0.000 1.099 204 A CA -0.394 51.386 52.037 -0.429 0.000 0.801 204 A CB -0.457 18.011 19.000 -0.887 0.000 1.062 204 A HN 0.919 nan 8.150 nan 0.000 0.496 205 F N -0.726 119.241 119.950 0.030 0.000 3.100 205 F HA -0.276 4.318 4.527 0.112 0.000 0.283 205 F C 1.107 176.912 175.800 0.009 0.000 0.900 205 F CA 0.707 58.716 58.000 0.015 0.000 1.010 205 F CB -2.542 36.454 39.000 -0.007 0.000 1.029 205 F HN 0.725 nan 8.300 nan 0.000 0.637 206 S N -2.256 113.518 115.700 0.123 0.000 3.587 206 S HA -0.082 4.457 4.470 0.114 0.000 0.337 206 S C 1.471 176.103 174.600 0.055 0.000 1.119 206 S CA 1.113 59.363 58.200 0.084 0.000 0.976 206 S CB -1.720 61.523 63.200 0.072 0.000 0.922 206 S HN 2.286 nan 8.310 nan 0.000 0.503 207 G N 0.334 109.167 108.800 0.054 0.000 2.179 207 G HA2 -0.349 3.679 3.960 0.114 0.000 0.260 207 G HA3 -0.349 3.679 3.960 0.114 0.000 0.260 207 G C -0.213 174.588 174.900 -0.166 0.000 0.977 207 G CA 0.554 45.550 45.100 -0.173 0.000 0.641 207 G HN 1.023 nan 8.290 nan 0.000 0.533 208 E N 0.776 120.980 120.200 0.008 0.000 2.452 208 E HA 0.434 4.852 4.350 0.114 0.000 0.261 208 E C 0.766 177.353 176.600 -0.021 0.000 0.987 208 E CA 0.138 56.535 56.400 -0.004 0.000 0.926 208 E CB 0.360 30.073 29.700 0.021 0.000 0.934 208 E HN 0.861 nan 8.360 nan 0.000 0.452 209 A N 6.049 128.834 122.820 -0.059 0.000 2.310 209 A HA 0.174 4.562 4.320 0.114 0.000 0.300 209 A C -0.226 177.310 177.584 -0.080 0.000 1.269 209 A CA -0.637 51.370 52.037 -0.049 0.000 0.909 209 A CB 0.341 19.312 19.000 -0.049 0.000 1.144 209 A HN 0.491 nan 8.150 nan 0.000 0.540 210 K N 2.025 122.347 120.400 -0.129 0.000 2.276 210 K HA 0.069 4.457 4.320 0.114 0.000 0.259 210 K C 0.575 177.121 176.600 -0.090 0.000 1.001 210 K CA -0.211 55.929 56.287 -0.246 0.000 0.927 210 K CB 0.538 32.656 32.500 -0.637 0.000 0.969 210 K HN 0.929 nan 8.250 nan 0.000 0.490 211 N N 0.346 119.016 118.700 -0.051 0.000 2.322 211 N HA -0.025 4.783 4.740 0.114 0.000 0.270 211 N C 0.773 176.317 175.510 0.056 0.000 1.286 211 N CA -0.035 53.022 53.050 0.011 0.000 0.948 211 N CB 0.404 38.901 38.487 0.015 0.000 1.164 211 N HN 0.519 nan 8.380 nan 0.000 0.551 212 K N -0.913 119.520 120.400 0.055 0.000 2.057 212 K HA -0.207 4.181 4.320 0.114 0.000 0.207 212 K C 2.123 178.768 176.600 0.076 0.000 1.049 212 K CA 2.145 58.472 56.287 0.066 0.000 0.931 212 K CB -0.515 32.023 32.500 0.063 0.000 0.714 212 K HN 0.565 nan 8.250 nan 0.000 0.440 213 K N 0.520 120.962 120.400 0.071 0.000 2.026 213 K HA -0.213 4.175 4.320 0.114 0.000 0.208 213 K C 1.970 178.602 176.600 0.054 0.000 1.048 213 K CA 1.776 58.095 56.287 0.054 0.000 0.929 213 K CB -1.452 31.074 32.500 0.043 0.000 0.713 213 K HN 0.430 nan 8.250 nan 0.000 0.439 214 Y N 1.066 121.338 120.300 -0.046 0.000 2.128 214 Y HA -0.126 4.492 4.550 0.112 0.000 0.284 214 Y C 2.835 178.658 175.900 -0.128 0.000 1.154 214 Y CA 1.596 59.647 58.100 -0.082 0.000 1.149 214 Y CB -0.533 37.877 38.460 -0.083 0.000 0.976 214 Y HN 0.322 nan 8.280 nan 0.000 0.505 215 A N -0.007 122.896 122.820 0.137 0.000 1.877 215 A HA -0.181 4.207 4.320 0.114 0.000 0.216 215 A C 2.289 179.841 177.584 -0.054 0.000 1.186 215 A CA 1.881 53.925 52.037 0.012 0.000 0.620 215 A CB -1.178 17.837 19.000 0.026 0.000 0.822 215 A HN 0.536 nan 8.150 nan 0.000 0.443 216 L N -0.481 120.748 121.223 0.011 0.000 2.079 216 L HA -0.211 4.197 4.340 0.114 0.000 0.210 216 L C 2.073 178.938 176.870 -0.009 0.000 1.081 216 L CA 1.421 56.294 54.840 0.055 0.000 0.752 216 L CB -0.723 41.402 42.059 0.109 0.000 0.896 216 L HN 0.317 nan 8.230 nan 0.000 0.433 217 D N 0.149 120.494 120.400 -0.092 0.000 2.097 217 D HA -0.150 4.558 4.640 0.114 0.000 0.197 217 D C 2.276 178.457 176.300 -0.198 0.000 0.984 217 D CA 1.109 55.019 54.000 -0.150 0.000 0.826 217 D CB 0.001 40.649 40.800 -0.254 0.000 0.973 217 D HN 0.145 nan 8.370 nan 0.000 0.460 218 I N 0.989 121.368 120.570 -0.318 0.000 2.179 218 I HA -0.190 4.048 4.170 0.114 0.000 0.242 218 I C 2.549 178.520 176.117 -0.243 0.000 1.088 218 I CA 0.745 61.789 61.300 -0.426 0.000 1.357 218 I CB -0.950 36.543 38.000 -0.844 0.000 1.051 218 I HN 0.021 nan 8.210 nan 0.000 0.409 219 I N 0.633 121.095 120.570 -0.180 0.000 2.208 219 I HA -0.326 3.913 4.170 0.114 0.000 0.245 219 I C 2.673 178.793 176.117 0.005 0.000 1.097 219 I CA 1.316 62.550 61.300 -0.110 0.000 1.363 219 I CB -0.479 37.383 38.000 -0.231 0.000 1.051 219 I HN 0.053 nan 8.210 nan 0.000 0.413 220 K N -0.029 120.401 120.400 0.051 0.000 2.097 220 K HA -0.208 4.180 4.320 0.114 0.000 0.206 220 K C 1.931 178.615 176.600 0.140 0.000 1.049 220 K CA 1.460 57.843 56.287 0.160 0.000 0.933 220 K CB -0.561 32.027 32.500 0.148 0.000 0.717 220 K HN 0.572 nan 8.250 nan 0.000 0.442 221 E N 0.419 120.646 120.200 0.045 0.000 2.077 221 E HA -0.211 4.208 4.350 0.114 0.000 0.193 221 E C 2.074 178.730 176.600 0.094 0.000 0.989 221 E CA 1.897 58.316 56.400 0.031 0.000 0.800 221 E CB -0.185 29.485 29.700 -0.051 0.000 0.746 221 E HN 0.650 nan 8.360 nan 0.000 0.452 222 T N -1.937 112.688 114.554 0.118 0.000 2.951 222 T HA -0.178 4.241 4.350 0.114 0.000 0.268 222 T C 1.839 176.749 174.700 0.351 0.000 1.073 222 T CA 1.397 63.630 62.100 0.221 0.000 1.134 222 T CB -0.450 68.535 68.868 0.195 0.000 0.884 222 T HN 0.255 nan 8.240 nan 0.000 0.479 223 H N 1.868 121.050 119.070 0.185 0.000 2.423 223 H HA 0.042 4.667 4.556 0.115 0.000 0.297 223 H C 1.676 177.204 175.328 0.335 0.000 1.075 223 H CA 1.511 57.703 56.048 0.241 0.000 1.342 223 H CB -0.490 29.345 29.762 0.122 0.000 1.395 223 H HN 0.335 nan 8.280 nan 0.000 0.530 224 D N -0.763 119.742 120.400 0.175 0.000 2.149 224 D HA -0.087 4.621 4.640 0.114 0.000 0.201 224 D C 2.239 178.630 176.300 0.151 0.000 0.972 224 D CA 1.083 55.137 54.000 0.090 0.000 0.835 224 D CB -0.202 40.638 40.800 0.067 0.000 0.966 224 D HN 0.279 nan 8.370 nan 0.000 0.476 225 S N 0.273 116.109 115.700 0.227 0.000 2.383 225 S HA -0.181 4.357 4.470 0.114 0.000 0.229 225 S C 1.594 176.476 174.600 0.470 0.000 1.030 225 S CA 0.876 59.264 58.200 0.314 0.000 1.002 225 S CB -0.285 63.098 63.200 0.305 0.000 0.829 225 S HN 0.449 nan 8.310 nan 0.000 0.467 226 W N 2.261 123.732 121.300 0.286 0.000 2.381 226 W HA -0.025 4.708 4.660 0.123 0.000 0.301 226 W C 1.951 178.480 176.519 0.017 0.000 1.205 226 W CA 1.042 58.506 57.345 0.199 0.000 1.285 226 W CB -0.228 29.382 29.460 0.250 0.000 1.133 226 W HN 0.123 nan 8.180 nan 0.000 0.521 227 K N -0.111 120.248 120.400 -0.067 0.000 2.097 227 K HA -0.272 4.116 4.320 0.114 0.000 0.206 227 K C 2.126 178.551 176.600 -0.292 0.000 1.049 227 K CA 1.844 57.938 56.287 -0.321 0.000 0.933 227 K CB -0.422 31.993 32.500 -0.141 0.000 0.717 227 K HN 0.312 nan 8.250 nan 0.000 0.442 228 Q N 1.401 121.125 119.800 -0.125 0.000 2.079 228 Q HA -0.164 4.244 4.340 0.114 0.000 0.200 228 Q C 2.149 178.051 176.000 -0.163 0.000 0.974 228 Q CA 1.211 56.961 55.803 -0.088 0.000 0.840 228 Q CB -0.121 28.635 28.738 0.030 0.000 0.898 228 Q HN 0.390 nan 8.270 nan 0.000 0.430 229 L N -0.009 121.087 121.223 -0.211 0.000 1.970 229 L HA -0.191 4.217 4.340 0.114 0.000 0.212 229 L C 2.304 178.838 176.870 -0.561 0.000 1.071 229 L CA 1.657 56.235 54.840 -0.437 0.000 0.751 229 L CB -0.384 41.229 42.059 -0.743 0.000 0.889 229 L HN 0.401 nan 8.230 nan 0.000 0.432 230 I N 0.429 120.529 120.570 -0.784 0.000 2.676 230 I HA -0.064 4.175 4.170 0.114 0.000 0.259 230 I C 2.327 178.133 176.117 -0.519 0.000 1.194 230 I CA 1.207 62.013 61.300 -0.823 0.000 1.473 230 I CB -0.338 36.891 38.000 -1.285 0.000 1.096 230 I HN 0.335 nan 8.210 nan 0.000 0.443 231 A N 0.218 122.788 122.820 -0.416 0.000 2.209 231 A HA 0.243 4.631 4.320 0.114 0.000 0.212 231 A C 1.949 179.411 177.584 -0.203 0.000 1.158 231 A CA 0.702 52.581 52.037 -0.263 0.000 0.742 231 A CB -1.296 17.579 19.000 -0.208 0.000 0.790 231 A HN 0.760 nan 8.150 nan 0.000 0.472 232 G N -1.350 107.314 108.800 -0.227 0.000 2.179 232 G HA2 -0.276 3.753 3.960 0.114 0.000 0.257 232 G HA3 -0.276 3.753 3.960 0.114 0.000 0.257 232 G C 0.491 175.327 174.900 -0.108 0.000 1.010 232 G CA 0.694 45.696 45.100 -0.163 0.000 0.736 232 G HN 0.561 nan 8.290 nan 0.000 0.513 233 K N 0.274 120.612 120.400 -0.104 0.000 2.684 233 K HA 0.473 4.861 4.320 0.114 0.000 0.215 233 K C 1.039 177.632 176.600 -0.012 0.000 1.073 233 K CA 0.414 56.668 56.287 -0.055 0.000 1.197 233 K CB 0.261 32.726 32.500 -0.058 0.000 0.955 233 K HN 1.118 nan 8.250 nan 0.000 0.473 234 S N -0.099 115.597 115.700 -0.007 0.000 2.499 234 S HA 0.143 4.682 4.470 0.114 0.000 0.279 234 S C 1.423 176.061 174.600 0.064 0.000 1.219 234 S CA -0.215 58.022 58.200 0.062 0.000 1.062 234 S CB 1.642 64.869 63.200 0.045 0.000 0.978 234 S HN 0.352 nan 8.310 nan 0.000 0.489 235 S N 0.556 116.309 115.700 0.087 0.000 2.423 235 S HA -0.039 4.499 4.470 0.114 0.000 0.231 235 S C 0.225 174.875 174.600 0.083 0.000 1.014 235 S CA 0.879 59.120 58.200 0.068 0.000 0.965 235 S CB -0.369 62.867 63.200 0.060 0.000 0.785 235 S HN 0.827 nan 8.310 nan 0.000 0.495 236 D N 0.222 120.703 120.400 0.135 0.000 2.300 236 D HA 0.184 4.892 4.640 0.114 0.000 0.218 236 D C 0.218 176.664 176.300 0.244 0.000 1.326 236 D CA 0.146 54.235 54.000 0.148 0.000 0.942 236 D CB 1.282 42.160 40.800 0.130 0.000 1.495 236 D HN 0.171 nan 8.370 nan 0.000 0.545 237 S N 0.846 116.631 115.700 0.141 0.000 2.603 237 S HA -0.041 4.498 4.470 0.114 0.000 0.220 237 S C 0.827 175.505 174.600 0.131 0.000 0.967 237 S CA 0.077 58.321 58.200 0.074 0.000 0.920 237 S CB -0.094 63.053 63.200 -0.088 0.000 0.773 237 S HN 0.352 nan 8.310 nan 0.000 0.529 238 K N 0.288 120.787 120.400 0.166 0.000 3.035 238 K HA -0.143 4.245 4.320 0.114 0.000 0.262 238 K C 1.151 177.829 176.600 0.131 0.000 1.024 238 K CA 0.982 57.372 56.287 0.172 0.000 0.748 238 K CB -2.730 29.930 32.500 0.267 0.000 1.247 238 K HN 1.899 nan 8.250 nan 0.000 0.482 239 G N -1.138 107.711 108.800 0.081 0.000 2.155 239 G HA2 -0.326 3.702 3.960 0.114 0.000 0.257 239 G HA3 -0.326 3.702 3.960 0.114 0.000 0.257 239 G C 0.281 175.221 174.900 0.067 0.000 0.983 239 G CA 0.291 45.429 45.100 0.063 0.000 0.676 239 G HN 0.742 nan 8.290 nan 0.000 0.528 240 I N 0.946 121.555 120.570 0.065 0.000 2.692 240 I HA 0.127 4.365 4.170 0.114 0.000 0.284 240 I C 0.472 176.612 176.117 0.038 0.000 1.159 240 I CA -0.181 61.167 61.300 0.079 0.000 1.423 240 I CB 0.594 38.610 38.000 0.026 0.000 1.380 240 I HN 0.032 nan 8.210 nan 0.000 0.580 241 D N 6.357 126.812 120.400 0.092 0.000 2.316 241 D HA 0.126 4.834 4.640 0.114 0.000 0.245 241 D C 0.183 176.550 176.300 0.111 0.000 1.171 241 D CA -0.269 53.777 54.000 0.077 0.000 0.856 241 D CB 1.310 42.169 40.800 0.098 0.000 1.090 241 D HN 0.226 nan 8.370 nan 0.000 0.476 242 L N 3.401 124.599 121.223 -0.042 0.000 2.628 242 L HA 0.117 4.526 4.340 0.114 0.000 0.229 242 L C 0.795 177.568 176.870 -0.162 0.000 1.137 242 L CA 0.212 54.895 54.840 -0.261 0.000 0.909 242 L CB -0.751 41.087 42.059 -0.367 0.000 1.137 242 L HN 0.316 nan 8.230 nan 0.000 0.470 243 T N 1.814 116.371 114.554 0.004 0.000 2.946 243 T HA 0.273 4.691 4.350 0.114 0.000 0.311 243 T C 0.415 175.181 174.700 0.110 0.000 1.063 243 T CA 0.104 62.221 62.100 0.028 0.000 1.139 243 T CB 0.343 69.230 68.868 0.031 0.000 0.994 243 T HN 0.505 nan 8.240 nan 0.000 0.547 244 N N -0.512 118.227 118.700 0.066 0.000 2.708 244 N HA 0.482 5.290 4.740 0.114 0.000 0.257 244 N C -0.251 175.277 175.510 0.029 0.000 1.373 244 N CA -0.812 52.315 53.050 0.128 0.000 0.843 244 N CB 1.319 39.933 38.487 0.211 0.000 1.503 244 N HN 0.340 nan 8.380 nan 0.000 0.504 245 V N -3.767 116.199 119.914 0.088 0.000 3.382 245 V HA 0.371 4.560 4.120 0.114 0.000 0.296 245 V C 0.577 176.796 176.094 0.209 0.000 1.529 245 V CA 0.871 63.185 62.300 0.024 0.000 1.048 245 V CB -0.158 31.662 31.823 -0.004 0.000 0.878 245 V HN 0.939 nan 8.190 nan 0.000 0.442 246 T N -2.414 112.301 114.554 0.269 0.000 3.040 246 T HA 0.475 4.894 4.350 0.114 0.000 0.266 246 T C 0.233 175.065 174.700 0.218 0.000 1.005 246 T CA -0.005 62.234 62.100 0.231 0.000 0.906 246 T CB 0.570 69.544 68.868 0.177 0.000 1.082 246 T HN 0.236 nan 8.240 nan 0.000 0.531 252 T N -1.447 113.091 114.554 -0.028 0.000 3.202 252 T HA -0.048 4.370 4.350 0.114 0.000 0.267 252 T C 0.721 175.433 174.700 0.020 0.000 1.183 252 T CA 0.121 62.202 62.100 -0.032 0.000 1.055 252 T CB -1.176 67.633 68.868 -0.098 0.000 0.898 252 T HN 0.337 nan 8.240 nan 0.000 0.555 253 Y N 2.004 122.269 120.300 -0.059 0.000 2.702 253 Y HA 0.348 4.965 4.550 0.112 0.000 0.336 253 Y C 0.389 176.280 175.900 -0.015 0.000 1.235 253 Y CA 0.299 58.382 58.100 -0.028 0.000 1.492 253 Y CB 0.062 38.508 38.460 -0.024 0.000 1.308 253 Y HN 0.337 nan 8.280 nan 0.000 0.589 254 S N 5.984 121.282 115.700 -0.671 0.000 2.441 254 S HA 0.159 4.697 4.470 0.114 0.000 0.187 254 S C 0.541 174.811 174.600 -0.551 0.000 0.917 254 S CA -0.537 57.382 58.200 -0.468 0.000 1.078 254 S CB 0.224 63.309 63.200 -0.192 0.000 1.379 254 S HN 0.786 nan 8.310 nan 0.000 0.399 255 K N 1.121 121.115 120.400 -0.677 0.000 2.283 255 K HA 0.071 4.460 4.320 0.114 0.000 0.202 255 K C 1.795 178.284 176.600 -0.185 0.000 1.048 255 K CA 1.497 57.544 56.287 -0.400 0.000 0.948 255 K CB -0.168 32.192 32.500 -0.234 0.000 0.742 255 K HN 0.705 nan 8.250 nan 0.000 0.458 256 A N 1.195 123.921 122.820 -0.156 0.000 2.019 256 A HA -0.060 4.329 4.320 0.114 0.000 0.219 256 A C 2.298 179.830 177.584 -0.086 0.000 1.164 256 A CA 1.500 53.480 52.037 -0.094 0.000 0.644 256 A CB -0.595 18.360 19.000 -0.074 0.000 0.805 256 A HN 0.469 nan 8.150 nan 0.000 0.449 257 A N -0.412 122.348 122.820 -0.101 0.000 1.917 257 A HA -0.197 4.191 4.320 0.114 0.000 0.219 257 A C 2.472 180.013 177.584 -0.072 0.000 1.182 257 A CA 2.304 54.298 52.037 -0.072 0.000 0.633 257 A CB -1.010 17.954 19.000 -0.059 0.000 0.819 257 A HN 0.619 nan 8.150 nan 0.000 0.448 258 S N -0.391 115.267 115.700 -0.070 0.000 2.382 258 S HA -0.178 4.360 4.470 0.114 0.000 0.228 258 S C 1.526 176.075 174.600 -0.084 0.000 1.027 258 S CA 1.673 59.832 58.200 -0.068 0.000 0.991 258 S CB -0.509 62.669 63.200 -0.038 0.000 0.823 258 S HN 0.599 nan 8.310 nan 0.000 0.469 259 D N 1.193 121.551 120.400 -0.070 0.000 2.234 259 D HA 0.120 4.828 4.640 0.114 0.000 0.205 259 D C 2.030 178.284 176.300 -0.076 0.000 0.962 259 D CA 1.013 54.974 54.000 -0.065 0.000 0.855 259 D CB -0.465 40.307 40.800 -0.047 0.000 0.951 259 D HN 0.511 nan 8.370 nan 0.000 0.500 260 A N 0.801 123.573 122.820 -0.080 0.000 2.119 260 A HA -0.039 4.349 4.320 0.114 0.000 0.217 260 A C 1.019 178.536 177.584 -0.112 0.000 1.153 260 A CA 0.123 52.114 52.037 -0.076 0.000 0.692 260 A CB -0.231 18.734 19.000 -0.059 0.000 0.799 260 A HN 0.046 nan 8.150 nan 0.000 0.458 261 I N 1.146 121.606 120.570 -0.183 0.000 2.683 261 I HA 0.123 4.361 4.170 0.114 0.000 0.286 261 I C -2.051 173.936 176.117 -0.217 0.000 1.175 261 I CA -2.705 58.403 61.300 -0.320 0.000 1.429 261 I CB -0.465 37.192 38.000 -0.573 0.000 1.371 261 I HN 0.034 nan 8.210 nan 0.000 0.569 262 P HA 0.153 nan 4.420 nan 0.000 0.271 262 P C -2.401 174.847 177.300 -0.087 0.000 1.238 262 P CA -0.692 62.355 63.100 -0.088 0.000 0.794 262 P CB -0.366 31.313 31.700 -0.035 0.000 0.959 263 P HA 0.151 nan 4.420 nan 0.000 0.276 263 P C -0.808 176.487 177.300 -0.008 0.000 1.252 263 P CA -0.329 62.753 63.100 -0.030 0.000 0.802 263 P CB 0.394 32.084 31.700 -0.017 0.000 1.035 264 A N 1.354 124.176 122.820 0.003 0.000 2.531 264 A HA 0.375 4.763 4.320 0.114 0.000 0.236 264 A C 0.808 178.408 177.584 0.026 0.000 1.062 264 A CA 0.445 52.496 52.037 0.022 0.000 0.760 264 A CB -0.693 18.321 19.000 0.023 0.000 0.995 264 A HN 0.675 nan 8.150 nan 0.000 0.501 268 A N 1.314 124.165 122.820 0.050 0.000 2.425 268 A HA 0.169 4.557 4.320 0.114 0.000 0.242 268 A C -0.507 177.104 177.584 0.045 0.000 1.077 268 A CA 0.126 52.189 52.037 0.044 0.000 0.781 268 A CB -0.069 18.951 19.000 0.033 0.000 1.020 268 A HN 0.583 nan 8.150 nan 0.000 0.494 269 D N 0.944 121.365 120.400 0.036 0.000 2.533 269 D HA 0.349 5.057 4.640 0.114 0.000 0.236 269 D C 0.728 177.043 176.300 0.024 0.000 1.137 269 D CA 1.384 55.396 54.000 0.021 0.000 0.867 269 D CB 0.488 41.296 40.800 0.013 0.000 1.170 269 D HN 0.748 nan 8.370 nan 0.000 0.474 270 A N 4.006 126.841 122.820 0.025 0.000 2.366 270 A HA 0.442 4.831 4.320 0.114 0.000 0.249 270 A C -2.089 175.512 177.584 0.028 0.000 1.084 270 A CA -1.044 51.012 52.037 0.032 0.000 0.794 270 A CB -0.170 18.857 19.000 0.044 0.000 1.034 270 A HN 0.371 nan 8.150 nan 0.000 0.491 271 P HA 0.278 nan 4.420 nan 0.000 0.269 271 P C -0.795 176.502 177.300 -0.004 0.000 1.209 271 P CA 0.290 63.393 63.100 0.005 0.000 0.776 271 P CB 0.321 32.021 31.700 0.000 0.000 0.876 272 I N 1.381 121.921 120.570 -0.050 0.000 2.359 272 I HA 0.195 4.434 4.170 0.114 0.000 0.294 272 I C 0.733 176.748 176.117 -0.170 0.000 0.987 272 I CA -0.788 60.416 61.300 -0.159 0.000 1.225 272 I CB 1.021 38.868 38.000 -0.254 0.000 1.366 272 I HN 0.317 nan 8.210 nan 0.000 0.466 273 D N 3.752 124.035 120.400 -0.196 0.000 2.525 273 D HA -0.100 4.608 4.640 0.114 0.000 0.235 273 D C 1.432 177.650 176.300 -0.136 0.000 1.137 273 D CA 0.261 54.183 54.000 -0.130 0.000 0.868 273 D CB 1.022 41.761 40.800 -0.103 0.000 1.180 273 D HN 0.476 nan 8.370 nan 0.000 0.465 274 K N 1.154 121.506 120.400 -0.079 0.000 2.281 274 K HA -0.191 4.197 4.320 0.114 0.000 0.203 274 K C 1.969 178.536 176.600 -0.055 0.000 1.046 274 K CA 1.407 57.656 56.287 -0.064 0.000 0.938 274 K CB -1.425 31.049 32.500 -0.043 0.000 0.737 274 K HN 0.568 nan 8.250 nan 0.000 0.458 275 S N 1.356 117.028 115.700 -0.046 0.000 2.400 275 S HA -0.117 4.422 4.470 0.114 0.000 0.232 275 S C 1.935 176.541 174.600 0.010 0.000 1.025 275 S CA 1.296 59.492 58.200 -0.008 0.000 0.993 275 S CB -0.614 62.597 63.200 0.018 0.000 0.808 275 S HN 0.423 nan 8.310 nan 0.000 0.478 276 I N 3.141 123.673 120.570 -0.063 0.000 2.567 276 I HA -0.089 4.149 4.170 0.114 0.000 0.257 276 I C 1.562 177.689 176.117 0.016 0.000 1.184 276 I CA 0.669 61.939 61.300 -0.051 0.000 1.451 276 I CB -1.594 36.241 38.000 -0.274 0.000 1.089 276 I HN 0.225 nan 8.210 nan 0.000 0.441 277 D N 0.991 121.380 120.400 -0.018 0.000 2.218 277 D HA -0.148 4.560 4.640 0.114 0.000 0.204 277 D C 1.351 177.641 176.300 -0.018 0.000 0.976 277 D CA 0.649 54.629 54.000 -0.033 0.000 0.853 277 D CB -0.146 40.618 40.800 -0.061 0.000 0.939 277 D HN 0.328 nan 8.370 nan 0.000 0.481 278 K N 0.384 120.798 120.400 0.023 0.000 2.489 278 K HA -0.079 4.310 4.320 0.114 0.000 0.278 278 K C -0.589 176.070 176.600 0.098 0.000 1.000 278 K CA -0.205 56.075 56.287 -0.011 0.000 1.012 278 K CB 0.432 32.845 32.500 -0.146 0.000 0.903 278 K HN -0.093 nan 8.250 nan 0.000 0.485 279 W N 5.986 127.224 121.300 -0.103 0.000 2.335 279 W HA 0.289 5.018 4.660 0.115 0.000 0.307 279 W C -1.195 175.198 176.519 -0.210 0.000 1.117 279 W CA -1.190 56.108 57.345 -0.078 0.000 1.228 279 W CB 0.131 29.547 29.460 -0.073 0.000 1.240 279 W HN 0.430 nan 8.180 nan 0.000 0.468 280 F N 5.484 125.496 119.950 0.104 0.000 2.404 280 F HA 0.409 5.004 4.527 0.113 0.000 0.339 280 F C 0.094 175.753 175.800 -0.236 0.000 1.105 280 F CA -0.319 57.694 58.000 0.020 0.000 1.087 280 F CB 0.609 39.635 39.000 0.045 0.000 1.143 280 F HN 0.014 nan 8.300 nan 0.000 0.491 281 F N 0.000 120.006 119.950 0.093 0.000 2.286 281 F HA 0.000 4.596 4.527 0.115 0.000 0.279 281 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 281 F CB 0.000 38.880 39.000 -0.200 0.000 1.145 281 F HN 0.000 nan 8.300 nan 0.000 0.574