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 1huk_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 TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA 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 0.000 174.746 174.700 0.077 0.000 1.109 1 T CA 0.000 62.168 62.100 0.113 0.000 1.349 1 T CB 0.000 68.902 68.868 0.056 0.000 0.612 2 Y N 1.571 121.899 120.300 0.046 0.000 2.972 2 Y HA 0.395 4.948 4.550 0.005 0.000 0.229 2 Y C 1.636 177.584 175.900 0.079 0.000 0.980 2 Y CA 0.999 59.131 58.100 0.054 0.000 1.475 2 Y CB 0.782 39.269 38.460 0.045 0.000 1.459 2 Y HN 0.308 nan 8.280 nan 0.000 0.460 3 T N -2.015 112.710 114.554 0.286 0.000 2.773 3 T HA 0.631 4.984 4.350 0.006 0.000 0.278 3 T C -0.382 174.424 174.700 0.176 0.000 1.011 3 T CA -0.348 61.877 62.100 0.209 0.000 1.014 3 T CB 1.629 70.592 68.868 0.159 0.000 1.293 3 T HN 0.181 nan 8.240 nan 0.000 0.554 4 T N -1.323 113.325 114.554 0.156 0.000 2.916 4 T HA 0.727 5.080 4.350 0.006 0.000 0.292 4 T C -0.789 173.976 174.700 0.109 0.000 1.055 4 T CA -1.059 61.127 62.100 0.143 0.000 1.009 4 T CB 1.979 70.948 68.868 0.167 0.000 1.118 4 T HN 0.913 nan 8.240 nan 0.000 0.497 5 R N 1.175 121.749 120.500 0.123 0.000 2.476 5 R HA 0.385 4.728 4.340 0.006 0.000 0.305 5 R C -0.990 175.385 176.300 0.125 0.000 0.965 5 R CA -0.562 55.602 56.100 0.106 0.000 0.867 5 R CB 1.680 32.031 30.300 0.085 0.000 1.176 5 R HN 0.858 nan 8.270 nan 0.000 0.447 6 Q N 5.785 125.638 119.800 0.089 0.000 2.278 6 Q HA 0.291 4.635 4.340 0.006 0.000 0.257 6 Q C -0.749 175.301 176.000 0.084 0.000 0.928 6 Q CA -0.714 55.127 55.803 0.064 0.000 0.932 6 Q CB 1.061 29.864 28.738 0.110 0.000 1.221 6 Q HN 0.495 nan 8.270 nan 0.000 0.434 7 I N 3.939 124.551 120.570 0.071 0.000 2.336 7 I HA 0.546 4.720 4.170 0.006 0.000 0.292 7 I C 0.838 177.022 176.117 0.112 0.000 0.991 7 I CA 0.541 61.899 61.300 0.097 0.000 1.227 7 I CB 0.159 38.247 38.000 0.147 0.000 1.366 7 I HN 0.928 nan 8.210 nan 0.000 0.466 8 G N 4.852 113.730 108.800 0.130 0.000 2.757 8 G HA2 0.122 4.086 3.960 0.006 0.000 0.638 8 G HA3 0.122 4.086 3.960 0.006 0.000 0.638 8 G C -0.513 174.509 174.900 0.203 0.000 1.344 8 G CA -0.371 44.825 45.100 0.160 0.000 0.855 8 G HN 1.005 nan 8.290 nan 0.000 0.537 9 A N 0.070 122.984 122.820 0.157 0.000 2.327 9 A HA 0.706 5.030 4.320 0.006 0.000 0.283 9 A C 0.708 178.322 177.584 0.050 0.000 1.127 9 A CA 0.476 52.575 52.037 0.103 0.000 0.810 9 A CB 0.782 19.815 19.000 0.055 0.000 1.066 9 A HN 0.984 nan 8.150 nan 0.000 0.492 10 K N 1.608 121.944 120.400 -0.106 0.000 2.355 10 K HA 0.043 4.367 4.320 0.006 0.000 0.270 10 K C -0.331 176.069 176.600 -0.333 0.000 1.003 10 K CA 0.202 56.145 56.287 -0.573 0.000 0.957 10 K CB 0.058 32.288 32.500 -0.450 0.000 0.939 10 K HN 0.804 nan 8.250 nan 0.000 0.482 11 N N 1.119 119.577 118.700 -0.403 0.000 2.771 11 N HA -0.145 4.599 4.740 0.006 0.000 0.249 11 N C -1.364 174.136 175.510 -0.016 0.000 1.069 11 N CA 1.035 54.022 53.050 -0.106 0.000 0.688 11 N CB -1.346 37.153 38.487 0.021 0.000 0.928 11 N HN 0.599 nan 8.380 nan 0.000 0.551 12 T N -0.229 114.313 114.554 -0.019 0.000 2.942 12 T HA 0.370 4.724 4.350 0.006 0.000 0.327 12 T C 1.270 176.019 174.700 0.082 0.000 1.360 12 T CA -0.690 61.439 62.100 0.047 0.000 1.055 12 T CB 1.619 70.521 68.868 0.056 0.000 1.261 12 T HN 0.057 nan 8.240 nan 0.000 0.485 13 L N 1.446 122.712 121.223 0.071 0.000 2.362 13 L HA -0.006 4.338 4.340 0.006 0.000 0.219 13 L C 1.896 178.817 176.870 0.085 0.000 1.134 13 L CA 1.279 56.160 54.840 0.067 0.000 0.807 13 L CB -0.050 42.040 42.059 0.051 0.000 0.927 13 L HN 0.631 nan 8.230 nan 0.000 0.447 14 E N -1.486 118.776 120.200 0.103 0.000 2.442 14 E HA -0.080 4.274 4.350 0.006 0.000 0.195 14 E C 0.006 176.692 176.600 0.143 0.000 1.030 14 E CA -0.057 56.406 56.400 0.104 0.000 0.869 14 E CB 0.049 29.806 29.700 0.095 0.000 0.857 14 E HN 0.273 nan 8.360 nan 0.000 0.505 15 Y N 2.345 122.656 120.300 0.018 0.000 2.544 15 Y HA 0.069 4.622 4.550 0.005 0.000 0.330 15 Y C -0.311 175.585 175.900 -0.006 0.000 1.136 15 Y CA 0.027 58.135 58.100 0.014 0.000 1.417 15 Y CB 0.231 38.694 38.460 0.006 0.000 1.229 15 Y HN -0.258 nan 8.280 nan 0.000 0.532 16 K N 4.988 125.147 120.400 -0.401 0.000 2.502 16 K HA 0.655 4.978 4.320 0.006 0.000 0.257 16 K C -1.858 174.383 176.600 -0.598 0.000 0.938 16 K CA -1.161 54.830 56.287 -0.494 0.000 0.819 16 K CB 2.553 34.897 32.500 -0.260 0.000 1.333 16 K HN 0.345 nan 8.250 nan 0.000 0.434 17 V N 2.763 122.321 119.914 -0.593 0.000 2.531 17 V HA 0.371 4.495 4.120 0.006 0.000 0.301 17 V C -1.408 174.490 176.094 -0.327 0.000 1.034 17 V CA -0.810 61.287 62.300 -0.339 0.000 0.865 17 V CB 0.940 32.609 31.823 -0.257 0.000 0.995 17 V HN 0.589 nan 8.190 nan 0.000 0.424 18 Y N 4.046 124.305 120.300 -0.069 0.000 2.387 18 Y HA 0.585 5.139 4.550 0.006 0.000 0.330 18 Y C 0.466 176.367 175.900 0.003 0.000 1.133 18 Y CA -0.816 57.268 58.100 -0.028 0.000 1.152 18 Y CB 1.418 39.867 38.460 -0.018 0.000 1.215 18 Y HN 0.433 nan 8.280 nan 0.000 0.466 19 I N 3.147 123.810 120.570 0.154 0.000 2.371 19 I HA 0.167 4.341 4.170 0.006 0.000 0.290 19 I C -0.168 176.036 176.117 0.144 0.000 1.028 19 I CA -0.185 61.192 61.300 0.129 0.000 1.345 19 I CB 0.650 38.703 38.000 0.088 0.000 1.407 19 I HN 0.596 nan 8.210 nan 0.000 0.501 20 E N 5.976 126.256 120.200 0.133 0.000 2.222 20 E HA 0.384 4.738 4.350 0.006 0.000 0.272 20 E C -0.553 176.124 176.600 0.128 0.000 0.982 20 E CA -0.951 55.510 56.400 0.102 0.000 0.842 20 E CB 1.999 31.742 29.700 0.071 0.000 1.144 20 E HN 0.344 nan 8.360 nan 0.000 0.397 21 K N 2.498 122.947 120.400 0.080 0.000 2.535 21 K HA 0.083 4.406 4.320 0.006 0.000 0.253 21 K C -1.245 175.285 176.600 -0.117 0.000 0.953 21 K CA -0.373 55.962 56.287 0.081 0.000 0.863 21 K CB 0.594 33.164 32.500 0.116 0.000 1.111 21 K HN 0.482 nan 8.250 nan 0.000 0.431 22 D N 3.586 123.746 120.400 -0.400 0.000 2.689 22 D HA -0.207 4.437 4.640 0.006 0.000 0.237 22 D C 0.711 176.905 176.300 -0.177 0.000 1.148 22 D CA 1.689 55.441 54.000 -0.413 0.000 0.656 22 D CB -1.138 39.447 40.800 -0.358 0.000 1.050 22 D HN 1.103 nan 8.370 nan 0.000 0.426 23 G N -0.732 108.004 108.800 -0.106 0.000 2.268 23 G HA2 -0.347 3.617 3.960 0.006 0.000 0.240 23 G HA3 -0.347 3.617 3.960 0.006 0.000 0.240 23 G C 0.282 175.160 174.900 -0.038 0.000 1.010 23 G CA 0.544 45.611 45.100 -0.055 0.000 0.618 23 G HN 0.477 nan 8.290 nan 0.000 0.516 24 K N 2.202 122.579 120.400 -0.038 0.000 2.185 24 K HA 0.483 4.807 4.320 0.006 0.000 0.269 24 K C -2.590 174.007 176.600 -0.005 0.000 0.987 24 K CA -1.929 54.340 56.287 -0.030 0.000 0.865 24 K CB 2.324 34.805 32.500 -0.031 0.000 1.090 24 K HN 0.081 nan 8.250 nan 0.000 0.450 25 P HA -0.012 nan 4.420 nan 0.000 0.271 25 P C -0.365 176.966 177.300 0.051 0.000 1.220 25 P CA -0.259 62.852 63.100 0.018 0.000 0.768 25 P CB 0.870 32.519 31.700 -0.086 0.000 0.848 26 V N 0.322 120.297 119.914 0.102 0.000 3.158 26 V HA 0.632 4.755 4.120 0.006 0.000 0.315 26 V C 0.189 176.371 176.094 0.148 0.000 1.148 26 V CA -1.228 61.139 62.300 0.111 0.000 1.042 26 V CB 1.426 33.315 31.823 0.111 0.000 1.101 26 V HN 0.507 nan 8.190 nan 0.000 0.448 27 S N 0.613 116.406 115.700 0.156 0.000 2.481 27 S HA 0.505 4.979 4.470 0.006 0.000 0.276 27 S C 1.267 175.936 174.600 0.115 0.000 1.247 27 S CA 0.054 58.350 58.200 0.160 0.000 1.053 27 S CB 0.651 63.990 63.200 0.232 0.000 0.925 27 S HN 1.620 nan 8.310 nan 0.000 0.491 28 A N 5.639 128.502 122.820 0.072 0.000 2.015 28 A HA 0.040 4.364 4.320 0.006 0.000 0.219 28 A C 1.623 179.224 177.584 0.029 0.000 1.163 28 A CA 0.944 52.996 52.037 0.025 0.000 0.646 28 A CB -0.589 18.394 19.000 -0.029 0.000 0.806 28 A HN 0.872 nan 8.150 nan 0.000 0.448 29 F N -0.225 119.592 119.950 -0.221 0.000 2.270 29 F HA 0.060 4.591 4.527 0.006 0.000 0.295 29 F C 1.969 177.583 175.800 -0.311 0.000 1.087 29 F CA 1.496 59.269 58.000 -0.378 0.000 1.365 29 F CB -0.431 38.154 39.000 -0.690 0.000 1.056 29 F HN 0.465 nan 8.300 nan 0.000 0.506 30 H N -2.658 116.570 119.070 0.263 0.000 2.657 30 H HA 0.128 4.688 4.556 0.007 0.000 0.262 30 H C 1.185 176.629 175.328 0.194 0.000 0.965 30 H CA 0.557 56.769 56.048 0.272 0.000 1.184 30 H CB 0.345 30.262 29.762 0.259 0.000 1.443 30 H HN -0.021 nan 8.280 nan 0.000 0.462 31 D N 0.626 121.168 120.400 0.236 0.000 2.346 31 D HA 0.032 4.676 4.640 0.006 0.000 0.206 31 D C 0.216 176.583 176.300 0.111 0.000 1.001 31 D CA 0.386 54.499 54.000 0.188 0.000 0.871 31 D CB 0.654 41.560 40.800 0.176 0.000 0.943 31 D HN 0.233 nan 8.370 nan 0.000 0.518 32 I N 3.229 123.834 120.570 0.058 0.000 2.379 32 I HA 0.177 4.351 4.170 0.006 0.000 0.290 32 I C -2.274 173.810 176.117 -0.055 0.000 1.063 32 I CA -2.339 58.967 61.300 0.010 0.000 1.351 32 I CB 0.073 38.066 38.000 -0.011 0.000 1.410 32 I HN -0.376 nan 8.210 nan 0.000 0.505 33 P HA 0.001 nan 4.420 nan 0.000 0.266 33 P C 0.884 178.079 177.300 -0.175 0.000 1.195 33 P CA -0.279 62.784 63.100 -0.062 0.000 0.768 33 P CB 0.848 32.556 31.700 0.014 0.000 0.838 34 L N 4.078 125.100 121.223 -0.334 0.000 2.042 34 L HA -0.074 4.270 4.340 0.006 0.000 0.210 34 L C 0.212 176.767 176.870 -0.525 0.000 1.076 34 L CA 1.751 56.240 54.840 -0.586 0.000 0.749 34 L CB -0.939 40.466 42.059 -1.090 0.000 0.893 34 L HN 0.272 nan 8.230 nan 0.000 0.432 35 Y N -1.304 118.893 120.300 -0.172 0.000 2.330 35 Y HA 0.506 5.060 4.550 0.006 0.000 0.336 35 Y C 1.099 176.909 175.900 -0.151 0.000 1.036 35 Y CA -0.228 57.756 58.100 -0.194 0.000 1.125 35 Y CB 1.191 39.533 38.460 -0.196 0.000 1.194 35 Y HN 0.003 nan 8.280 nan 0.000 0.469 36 A N 1.401 124.199 122.820 -0.036 0.000 2.021 36 A HA 0.014 4.338 4.320 0.006 0.000 0.216 36 A C 0.132 177.688 177.584 -0.046 0.000 1.163 36 A CA 1.328 53.339 52.037 -0.043 0.000 0.676 36 A CB 0.066 19.026 19.000 -0.067 0.000 0.818 36 A HN 0.667 nan 8.150 nan 0.000 0.453 37 D N -1.471 118.888 120.400 -0.070 0.000 2.351 37 D HA 0.164 4.808 4.640 0.006 0.000 0.235 37 D C 0.414 176.620 176.300 -0.157 0.000 1.331 37 D CA -0.398 53.543 54.000 -0.099 0.000 0.959 37 D CB 0.543 41.280 40.800 -0.106 0.000 1.432 37 D HN 0.077 nan 8.370 nan 0.000 0.544 38 K N 1.692 121.958 120.400 -0.222 0.000 2.032 38 K HA -0.191 4.133 4.320 0.006 0.000 0.209 38 K C 1.304 177.674 176.600 -0.383 0.000 1.048 38 K CA 1.222 57.175 56.287 -0.556 0.000 0.927 38 K CB 0.266 32.245 32.500 -0.867 0.000 0.712 38 K HN 0.167 nan 8.250 nan 0.000 0.441 39 E N 0.817 120.864 120.200 -0.254 0.000 2.160 39 E HA -0.145 4.209 4.350 0.006 0.000 0.195 39 E C 1.113 177.621 176.600 -0.154 0.000 0.991 39 E CA 1.250 57.541 56.400 -0.181 0.000 0.810 39 E CB -0.001 29.621 29.700 -0.130 0.000 0.742 39 E HN 0.301 nan 8.360 nan 0.000 0.466 40 N N 0.089 118.692 118.700 -0.162 0.000 2.236 40 N HA 0.032 4.776 4.740 0.006 0.000 0.196 40 N C -0.538 174.857 175.510 -0.191 0.000 1.114 40 N CA 0.120 53.086 53.050 -0.141 0.000 0.859 40 N CB 0.373 38.791 38.487 -0.114 0.000 0.982 40 N HN 0.106 nan 8.380 nan 0.000 0.493 41 N N 0.809 119.342 118.700 -0.279 0.000 2.758 41 N HA -0.174 4.570 4.740 0.006 0.000 0.248 41 N C -0.846 174.218 175.510 -0.743 0.000 1.076 41 N CA 0.525 53.267 53.050 -0.514 0.000 0.696 41 N CB -1.490 36.828 38.487 -0.283 0.000 0.979 41 N HN 0.346 nan 8.380 nan 0.000 0.550 42 I N 1.045 121.302 120.570 -0.520 0.000 2.301 42 I HA 0.278 4.452 4.170 0.006 0.000 0.292 42 I C 0.576 176.407 176.117 -0.476 0.000 1.046 42 I CA -0.335 60.724 61.300 -0.403 0.000 1.282 42 I CB 0.182 38.069 38.000 -0.188 0.000 1.409 42 I HN -0.099 nan 8.210 nan 0.000 0.484 43 F N 4.002 123.833 119.950 -0.197 0.000 2.408 43 F HA 0.392 4.923 4.527 0.006 0.000 0.325 43 F C 0.736 176.399 175.800 -0.229 0.000 1.082 43 F CA -0.846 56.915 58.000 -0.399 0.000 1.032 43 F CB 0.580 39.043 39.000 -0.895 0.000 1.259 43 F HN 0.368 nan 8.300 nan 0.000 0.503 44 N N 2.292 120.966 118.700 -0.042 0.000 2.419 44 N HA 0.222 4.966 4.740 0.006 0.000 0.264 44 N C -0.832 174.744 175.510 0.109 0.000 1.031 44 N CA -0.196 52.853 53.050 -0.001 0.000 0.951 44 N CB 1.427 39.884 38.487 -0.051 0.000 1.101 44 N HN 0.616 nan 8.380 nan 0.000 0.488 45 M N 2.701 122.378 119.600 0.129 0.000 2.209 45 M HA 0.271 4.755 4.480 0.006 0.000 0.355 45 M C -1.085 175.187 176.300 -0.047 0.000 1.171 45 M CA -0.703 54.652 55.300 0.091 0.000 1.069 45 M CB 0.927 33.531 32.600 0.006 0.000 1.622 45 M HN 0.027 nan 8.290 nan 0.000 0.459 46 V N 6.310 126.174 119.914 -0.082 0.000 2.368 46 V HA 0.190 4.314 4.120 0.006 0.000 0.266 46 V C -0.034 175.962 176.094 -0.163 0.000 1.045 46 V CA -0.592 61.636 62.300 -0.119 0.000 0.899 46 V CB 0.843 32.601 31.823 -0.108 0.000 1.006 46 V HN 0.675 nan 8.190 nan 0.000 0.470 47 V N 5.602 125.409 119.914 -0.179 0.000 2.555 47 V HA 0.174 4.298 4.120 0.006 0.000 0.286 47 V C 0.901 176.911 176.094 -0.140 0.000 1.044 47 V CA 0.177 62.367 62.300 -0.184 0.000 1.026 47 V CB 1.122 32.807 31.823 -0.229 0.000 0.981 47 V HN 0.985 nan 8.190 nan 0.000 0.480 48 E N 3.698 123.831 120.200 -0.112 0.000 2.288 48 E HA 0.351 4.705 4.350 0.006 0.000 0.200 48 E C -0.178 176.369 176.600 -0.089 0.000 0.880 48 E CA 0.190 56.542 56.400 -0.080 0.000 0.971 48 E CB 0.702 30.373 29.700 -0.049 0.000 0.954 48 E HN 0.584 nan 8.360 nan 0.000 0.489 49 I N 2.790 123.278 120.570 -0.136 0.000 2.439 49 I HA 0.287 4.461 4.170 0.006 0.000 0.283 49 I C -2.596 173.413 176.117 -0.180 0.000 1.023 49 I CA -2.708 58.449 61.300 -0.239 0.000 1.100 49 I CB 1.833 39.454 38.000 -0.631 0.000 1.238 49 I HN -0.222 nan 8.210 nan 0.000 0.445 50 P HA 0.023 nan 4.420 nan 0.000 0.267 50 P C -0.365 176.870 177.300 -0.109 0.000 1.200 50 P CA -0.300 62.754 63.100 -0.076 0.000 0.772 50 P CB 0.491 32.191 31.700 0.000 0.000 0.855 51 R N 2.978 123.370 120.500 -0.180 0.000 2.585 51 R HA -0.054 4.289 4.340 0.006 0.000 0.275 51 R C -0.082 176.119 176.300 -0.165 0.000 1.018 51 R CA 0.297 56.193 56.100 -0.340 0.000 1.072 51 R CB -0.240 29.645 30.300 -0.692 0.000 0.953 51 R HN 0.535 nan 8.270 nan 0.000 0.419 52 W N 0.812 122.058 121.300 -0.090 0.000 2.525 52 W HA -0.251 4.412 4.660 0.004 0.000 0.288 52 W C 0.054 176.352 176.519 -0.368 0.000 1.125 52 W CA 0.984 58.171 57.345 -0.264 0.000 0.538 52 W CB -2.790 26.579 29.460 -0.153 0.000 2.165 52 W HN 0.726 nan 8.180 nan 0.000 1.258 53 T N -2.536 112.045 114.554 0.045 0.000 2.910 53 T HA 0.676 5.030 4.350 0.006 0.000 0.279 53 T C 0.917 175.742 174.700 0.208 0.000 0.989 53 T CA 0.419 62.560 62.100 0.068 0.000 0.968 53 T CB 2.047 70.957 68.868 0.070 0.000 1.135 53 T HN -0.095 nan 8.240 nan 0.000 0.562 54 N N -0.362 118.497 118.700 0.265 0.000 2.529 54 N HA 0.366 5.110 4.740 0.006 0.000 0.231 54 N C 0.459 176.234 175.510 0.441 0.000 1.072 54 N CA 0.091 53.382 53.050 0.401 0.000 0.854 54 N CB 0.076 38.791 38.487 0.379 0.000 1.465 54 N HN 0.914 nan 8.380 nan 0.000 0.452 55 A N 1.350 124.362 122.820 0.320 0.000 2.566 55 A HA -0.009 4.315 4.320 0.006 0.000 0.245 55 A C 0.284 177.845 177.584 -0.038 0.000 1.056 55 A CA 0.391 52.410 52.037 -0.029 0.000 0.757 55 A CB -0.091 18.856 19.000 -0.088 0.000 0.979 55 A HN 0.208 nan 8.150 nan 0.000 0.508 56 K N 3.923 124.261 120.400 -0.103 0.000 2.150 56 K HA 0.406 4.730 4.320 0.006 0.000 0.261 56 K C -0.827 175.732 176.600 -0.067 0.000 1.127 56 K CA -0.063 56.221 56.287 -0.006 0.000 0.989 56 K CB -0.258 32.269 32.500 0.046 0.000 1.475 56 K HN 0.692 nan 8.250 nan 0.000 0.391 57 L N 3.711 124.882 121.223 -0.088 0.000 2.360 57 L HA 0.488 4.831 4.340 0.006 0.000 0.271 57 L C 0.091 176.935 176.870 -0.044 0.000 1.057 57 L CA -0.649 54.162 54.840 -0.049 0.000 0.803 57 L CB 1.296 43.345 42.059 -0.017 0.000 1.207 57 L HN 0.643 nan 8.230 nan 0.000 0.445 58 E N 2.107 122.284 120.200 -0.039 0.000 2.380 58 E HA 0.301 4.655 4.350 0.006 0.000 0.281 58 E C -1.181 175.371 176.600 -0.081 0.000 0.999 58 E CA -0.818 55.557 56.400 -0.043 0.000 0.800 58 E CB 1.837 31.528 29.700 -0.015 0.000 1.228 58 E HN 0.450 nan 8.360 nan 0.000 0.436 59 I N 2.360 122.863 120.570 -0.112 0.000 2.742 59 I HA -0.040 4.134 4.170 0.006 0.000 0.287 59 I C 0.272 176.324 176.117 -0.109 0.000 1.186 59 I CA 0.734 61.949 61.300 -0.142 0.000 1.417 59 I CB 0.215 38.090 38.000 -0.209 0.000 1.377 59 I HN 0.408 nan 8.210 nan 0.000 0.556 60 T N 6.287 120.792 114.554 -0.082 0.000 2.752 60 T HA 0.123 4.477 4.350 0.006 0.000 0.295 60 T C 1.052 175.768 174.700 0.026 0.000 0.923 60 T CA -0.700 61.383 62.100 -0.030 0.000 1.112 60 T CB 0.909 69.760 68.868 -0.029 0.000 0.884 60 T HN 0.531 nan 8.240 nan 0.000 0.525 61 K N 1.854 122.295 120.400 0.069 0.000 2.288 61 K HA -0.095 4.228 4.320 0.006 0.000 0.201 61 K C 2.044 178.747 176.600 0.172 0.000 1.048 61 K CA 1.063 57.469 56.287 0.200 0.000 0.956 61 K CB 0.161 32.805 32.500 0.241 0.000 0.746 61 K HN 0.813 nan 8.250 nan 0.000 0.461 62 E N 0.721 120.984 120.200 0.105 0.000 2.474 62 E HA 0.060 4.414 4.350 0.006 0.000 0.195 62 E C -0.279 176.365 176.600 0.073 0.000 1.039 62 E CA 0.005 56.456 56.400 0.085 0.000 0.881 62 E CB 0.326 30.066 29.700 0.066 0.000 0.970 62 E HN 0.152 nan 8.360 nan 0.000 0.486 63 E N 1.345 121.588 120.200 0.071 0.000 2.195 63 E HA 0.228 4.582 4.350 0.006 0.000 0.271 63 E C -0.878 175.781 176.600 0.097 0.000 0.923 63 E CA -0.796 55.645 56.400 0.068 0.000 0.790 63 E CB 1.860 31.583 29.700 0.037 0.000 1.155 63 E HN -0.005 nan 8.360 nan 0.000 0.402 64 T N 3.083 117.703 114.554 0.111 0.000 2.888 64 T HA 0.081 4.434 4.350 0.006 0.000 0.301 64 T C 1.123 175.935 174.700 0.187 0.000 1.001 64 T CA 0.004 62.180 62.100 0.127 0.000 1.147 64 T CB 0.056 68.981 68.868 0.094 0.000 0.931 64 T HN 0.558 nan 8.240 nan 0.000 0.541 65 L N 1.306 122.637 121.223 0.181 0.000 4.625 65 L HA -0.281 4.063 4.340 0.006 0.000 0.428 65 L C 0.376 177.340 176.870 0.155 0.000 1.129 65 L CA 0.135 55.100 54.840 0.209 0.000 0.978 65 L CB -1.780 40.439 42.059 0.268 0.000 2.043 65 L HN 0.921 nan 8.230 nan 0.000 0.847 66 N N -1.363 117.398 118.700 0.102 0.000 2.669 66 N HA -0.122 4.621 4.740 0.006 0.000 0.266 66 N C -1.882 173.560 175.510 -0.113 0.000 1.024 66 N CA 0.924 53.989 53.050 0.025 0.000 0.766 66 N CB -0.848 37.691 38.487 0.087 0.000 0.898 66 N HN 0.433 nan 8.380 nan 0.000 0.548 67 P HA 0.147 nan 4.420 nan 0.000 0.272 67 P C 0.519 177.614 177.300 -0.341 0.000 1.230 67 P CA -0.119 62.636 63.100 -0.574 0.000 0.788 67 P CB 0.819 31.847 31.700 -1.120 0.000 0.949 68 I N 2.931 123.305 120.570 -0.326 0.000 2.352 68 I HA 0.183 4.357 4.170 0.006 0.000 0.290 68 I C 0.895 176.863 176.117 -0.248 0.000 1.036 68 I CA -0.282 60.885 61.300 -0.223 0.000 1.336 68 I CB 0.251 38.151 38.000 -0.167 0.000 1.407 68 I HN 0.257 nan 8.210 nan 0.000 0.497 69 I N 3.942 124.426 120.570 -0.144 0.000 3.239 69 I HA 0.445 4.619 4.170 0.006 0.000 0.314 69 I C -0.872 175.251 176.117 0.009 0.000 1.126 69 I CA -1.190 60.066 61.300 -0.074 0.000 0.973 69 I CB 1.670 39.629 38.000 -0.069 0.000 1.252 69 I HN 0.616 nan 8.210 nan 0.000 0.463 70 Q N 1.837 121.674 119.800 0.062 0.000 2.279 70 Q HA 0.161 4.504 4.340 0.006 0.000 0.256 70 Q C -0.652 175.321 176.000 -0.045 0.000 0.937 70 Q CA -0.437 55.359 55.803 -0.013 0.000 0.933 70 Q CB 0.697 29.396 28.738 -0.064 0.000 1.189 70 Q HN 0.579 nan 8.270 nan 0.000 0.417 71 D N 2.444 122.810 120.400 -0.058 0.000 2.648 71 D HA -0.060 4.584 4.640 0.006 0.000 0.229 71 D C -0.628 175.636 176.300 -0.061 0.000 1.119 71 D CA 0.977 54.949 54.000 -0.047 0.000 0.850 71 D CB 0.626 41.404 40.800 -0.036 0.000 1.169 71 D HN 0.610 nan 8.370 nan 0.000 0.489 72 T N 0.146 114.683 114.554 -0.029 0.000 2.906 72 T HA 0.620 4.974 4.350 0.006 0.000 0.295 72 T C -0.485 174.211 174.700 -0.007 0.000 1.075 72 T CA -1.122 60.966 62.100 -0.019 0.000 1.005 72 T CB 2.100 70.965 68.868 -0.004 0.000 1.136 72 T HN 0.299 nan 8.240 nan 0.000 0.498 73 K N 0.941 121.341 120.400 -0.000 0.000 2.613 73 K HA 0.411 4.735 4.320 0.006 0.000 0.248 73 K C -0.770 175.836 176.600 0.009 0.000 0.959 73 K CA -0.724 55.565 56.287 0.002 0.000 0.855 73 K CB 0.559 33.057 32.500 -0.004 0.000 1.143 73 K HN 0.787 nan 8.250 nan 0.000 0.437 74 K N 2.696 123.102 120.400 0.010 0.000 3.161 74 K HA -0.219 4.105 4.320 0.006 0.000 0.270 74 K C 0.458 177.068 176.600 0.018 0.000 1.115 74 K CA 0.660 56.955 56.287 0.013 0.000 0.789 74 K CB -1.679 30.828 32.500 0.011 0.000 1.256 74 K HN 1.172 nan 8.250 nan 0.000 0.492 75 G N -0.248 108.563 108.800 0.019 0.000 2.199 75 G HA2 -0.346 3.618 3.960 0.006 0.000 0.254 75 G HA3 -0.346 3.618 3.960 0.006 0.000 0.254 75 G C -0.095 174.822 174.900 0.029 0.000 0.982 75 G CA 0.787 45.901 45.100 0.023 0.000 0.632 75 G HN 0.337 nan 8.290 nan 0.000 0.529 76 K N 0.330 120.749 120.400 0.031 0.000 2.138 76 K HA 0.685 5.009 4.320 0.006 0.000 0.263 76 K C 0.466 177.088 176.600 0.035 0.000 0.965 76 K CA -0.884 55.431 56.287 0.047 0.000 0.868 76 K CB 1.881 34.416 32.500 0.058 0.000 1.083 76 K HN 0.158 nan 8.250 nan 0.000 0.443 77 L N 2.895 124.147 121.223 0.048 0.000 2.456 77 L HA 0.163 4.507 4.340 0.006 0.000 0.272 77 L C 0.591 177.410 176.870 -0.085 0.000 1.189 77 L CA 0.067 54.880 54.840 -0.045 0.000 0.846 77 L CB 0.207 42.241 42.059 -0.041 0.000 1.111 77 L HN 0.387 nan 8.230 nan 0.000 0.475 78 R N 2.739 123.093 120.500 -0.244 0.000 2.346 78 R HA 0.560 4.903 4.340 0.006 0.000 0.311 78 R C -1.362 174.726 176.300 -0.354 0.000 0.983 78 R CA -0.499 55.509 56.100 -0.154 0.000 0.880 78 R CB 1.305 31.557 30.300 -0.080 0.000 1.100 78 R HN 0.315 nan 8.270 nan 0.000 0.453 79 F N 1.070 121.042 119.950 0.036 0.000 2.551 79 F HA 0.327 4.857 4.527 0.006 0.000 0.316 79 F C 0.067 175.887 175.800 0.034 0.000 1.089 79 F CA -1.033 57.004 58.000 0.061 0.000 0.915 79 F CB 1.792 40.825 39.000 0.054 0.000 1.186 79 F HN 0.045 nan 8.300 nan 0.000 0.456 80 V N 4.422 124.491 119.914 0.258 0.000 2.498 80 V HA 0.381 4.505 4.120 0.006 0.000 0.279 80 V C 0.327 176.482 176.094 0.103 0.000 1.048 80 V CA -0.865 61.490 62.300 0.092 0.000 0.967 80 V CB 0.706 32.538 31.823 0.015 0.000 0.988 80 V HN 0.573 nan 8.190 nan 0.000 0.473 81 R N 3.009 123.493 120.500 -0.025 0.000 2.649 81 R HA 0.309 4.653 4.340 0.006 0.000 0.270 81 R C -0.167 176.215 176.300 0.136 0.000 1.105 81 R CA -0.642 55.467 56.100 0.014 0.000 1.193 81 R CB 0.142 30.253 30.300 -0.316 0.000 1.120 81 R HN 0.587 nan 8.270 nan 0.000 0.561 82 N N 0.339 119.232 118.700 0.321 0.000 2.422 82 N HA 0.108 4.852 4.740 0.006 0.000 0.264 82 N C -0.753 175.101 175.510 0.572 0.000 1.063 82 N CA 0.017 53.323 53.050 0.426 0.000 0.959 82 N CB 0.775 39.438 38.487 0.294 0.000 1.087 82 N HN 0.349 nan 8.380 nan 0.000 0.483 83 C N 3.878 123.445 119.300 0.445 0.000 2.301 83 C HA 0.257 4.721 4.460 0.006 0.000 0.313 83 C C 0.525 175.607 174.990 0.153 0.000 1.121 83 C CA -1.188 57.982 59.018 0.253 0.000 1.507 83 C CB -1.633 26.164 27.740 0.094 0.000 1.975 83 C HN 0.663 nan 8.230 nan 0.000 0.425 84 F N 6.541 126.230 119.950 -0.435 0.000 2.623 84 F HA 0.112 4.643 4.527 0.006 0.000 0.381 84 F C -1.062 174.414 175.800 -0.540 0.000 1.081 84 F CA -0.659 56.762 58.000 -0.965 0.000 1.293 84 F CB 0.844 38.703 39.000 -1.901 0.000 1.006 84 F HN 0.450 nan 8.300 nan 0.000 0.578 85 P HA 0.077 nan 4.420 nan 0.000 0.249 85 P C -1.147 175.871 177.300 -0.469 0.000 1.583 85 P CA 0.167 62.288 63.100 -1.632 0.000 0.988 85 P CB -0.349 30.409 31.700 -1.571 0.000 1.530 86 H N -0.398 118.781 119.070 0.182 0.000 2.487 86 H HA 0.274 4.833 4.556 0.006 0.000 0.333 86 H C 0.139 175.778 175.328 0.518 0.000 1.114 86 H CA -0.287 55.977 56.048 0.360 0.000 1.310 86 H CB 0.825 30.826 29.762 0.397 0.000 1.462 86 H HN 0.125 nan 8.280 nan 0.000 0.516 87 H N 2.502 121.786 119.070 0.357 0.000 2.623 87 H HA 0.298 4.857 4.556 0.006 0.000 0.299 87 H C 0.847 176.377 175.328 0.337 0.000 1.052 87 H CA -0.162 55.988 56.048 0.170 0.000 1.231 87 H CB 0.045 29.752 29.762 -0.091 0.000 1.389 87 H HN 1.011 nan 8.280 nan 0.000 0.469 88 G N 3.634 112.625 108.800 0.319 0.000 2.614 88 G HA2 -0.382 3.582 3.960 0.006 0.000 0.303 88 G HA3 -0.382 3.582 3.960 0.006 0.000 0.303 88 G C -0.632 174.459 174.900 0.318 0.000 1.270 88 G CA 0.452 45.709 45.100 0.261 0.000 0.988 88 G HN 0.664 nan 8.290 nan 0.000 0.551 89 Y N 0.890 121.246 120.300 0.093 0.000 2.346 89 Y HA 0.430 4.984 4.550 0.007 0.000 0.330 89 Y C 1.777 177.414 175.900 -0.439 0.000 1.178 89 Y CA 0.569 58.492 58.100 -0.294 0.000 1.331 89 Y CB 0.839 39.132 38.460 -0.278 0.000 1.253 89 Y HN 0.596 nan 8.280 nan 0.000 0.529 90 I N -1.262 118.852 120.570 -0.761 0.000 3.976 90 I HA 0.356 4.530 4.170 0.006 0.000 0.337 90 I C -0.586 175.011 176.117 -0.867 0.000 1.359 90 I CA -0.119 60.763 61.300 -0.698 0.000 1.098 90 I CB -0.113 37.480 38.000 -0.679 0.000 1.027 90 I HN 0.491 nan 8.210 nan 0.000 0.394 91 H N -0.341 118.496 119.070 -0.389 0.000 2.894 91 H HA 0.480 5.039 4.556 0.006 0.000 0.368 91 H C -0.600 174.584 175.328 -0.239 0.000 1.181 91 H CA -1.073 54.801 56.048 -0.290 0.000 1.146 91 H CB 0.615 30.254 29.762 -0.204 0.000 1.839 91 H HN -0.036 nan 8.280 nan 0.000 0.557 92 N N 1.342 119.985 118.700 -0.096 0.000 2.452 92 N HA -0.009 4.735 4.740 0.006 0.000 0.266 92 N C -1.138 174.332 175.510 -0.067 0.000 1.175 92 N CA 0.242 53.225 53.050 -0.112 0.000 0.945 92 N CB 0.309 38.712 38.487 -0.140 0.000 1.063 92 N HN 0.466 nan 8.380 nan 0.000 0.472 93 Y N 1.211 121.376 120.300 -0.225 0.000 2.341 93 Y HA 0.593 5.146 4.550 0.006 0.000 0.337 93 Y C 0.569 176.326 175.900 -0.238 0.000 1.014 93 Y CA -0.220 57.748 58.100 -0.220 0.000 1.111 93 Y CB 0.999 39.302 38.460 -0.262 0.000 1.194 93 Y HN 0.570 nan 8.280 nan 0.000 0.462 94 G N 2.127 110.662 108.800 -0.441 0.000 2.731 94 G HA2 0.761 4.725 3.960 0.006 0.000 0.309 94 G HA3 0.761 4.725 3.960 0.006 0.000 0.309 94 G C -2.066 172.541 174.900 -0.488 0.000 1.273 94 G CA -0.431 44.458 45.100 -0.351 0.000 0.798 94 G HN 0.940 nan 8.290 nan 0.000 0.509 95 A N -1.188 121.394 122.820 -0.397 0.000 2.572 95 A HA 0.713 5.037 4.320 0.006 0.000 0.295 95 A C -1.893 175.504 177.584 -0.312 0.000 1.072 95 A CA -0.585 51.214 52.037 -0.397 0.000 0.691 95 A CB 1.367 20.200 19.000 -0.279 0.000 1.291 95 A HN 0.641 nan 8.150 nan 0.000 0.404 96 F N 2.641 122.424 119.950 -0.277 0.000 2.424 96 F HA 0.417 4.947 4.527 0.006 0.000 0.356 96 F C -1.664 173.977 175.800 -0.265 0.000 1.110 96 F CA -2.446 55.375 58.000 -0.299 0.000 1.161 96 F CB 0.947 39.714 39.000 -0.387 0.000 1.115 96 F HN 0.293 nan 8.300 nan 0.000 0.507 97 P HA -0.019 nan 4.420 nan 0.000 0.272 97 P C -0.671 176.441 177.300 -0.314 0.000 1.230 97 P CA 0.111 63.136 63.100 -0.125 0.000 0.788 97 P CB 0.643 32.275 31.700 -0.115 0.000 0.949 98 Q N -2.463 117.013 119.800 -0.539 0.000 2.494 98 Q HA -0.152 4.192 4.340 0.006 0.000 0.272 98 Q C 0.000 175.685 176.000 -0.526 0.000 1.145 98 Q CA 1.147 56.071 55.803 -1.464 0.000 0.943 98 Q CB -2.514 25.426 28.738 -1.331 0.000 1.338 98 Q HN 0.822 nan 8.270 nan 0.000 0.492 99 T N -3.436 111.098 114.554 -0.032 0.000 2.916 99 T HA 0.738 5.091 4.350 0.006 0.000 0.292 99 T C -1.331 173.755 174.700 0.643 0.000 1.055 99 T CA -0.744 61.545 62.100 0.315 0.000 1.009 99 T CB 2.514 71.468 68.868 0.143 0.000 1.118 99 T HN 0.345 nan 8.240 nan 0.000 0.497 100 W N 1.013 122.546 121.300 0.389 0.000 3.624 100 W HA 0.434 5.098 4.660 0.006 0.000 0.312 100 W C -1.745 174.928 176.519 0.257 0.000 1.203 100 W CA -0.800 56.782 57.345 0.395 0.000 1.225 100 W CB 1.319 31.093 29.460 0.523 0.000 1.321 100 W HN 0.857 nan 8.180 nan 0.000 0.506 101 E N 4.030 124.155 120.200 -0.126 0.000 1.936 101 E HA 0.017 4.371 4.350 0.006 0.000 0.267 101 E C -0.501 175.675 176.600 -0.706 0.000 1.076 101 E CA -0.392 55.858 56.400 -0.250 0.000 0.870 101 E CB 0.680 30.344 29.700 -0.060 0.000 1.093 101 E HN 0.206 nan 8.360 nan 0.000 0.411 102 D N 4.510 124.391 120.400 -0.865 0.000 2.451 102 D HA -0.040 4.604 4.640 0.006 0.000 0.254 102 D C -1.306 174.695 176.300 -0.499 0.000 1.204 102 D CA -1.733 51.615 54.000 -1.086 0.000 0.896 102 D CB 1.044 41.474 40.800 -0.616 0.000 1.136 102 D HN 0.202 nan 8.370 nan 0.000 0.499 103 P HA -0.085 nan 4.420 nan 0.000 0.221 103 P C 0.299 177.548 177.300 -0.086 0.000 1.150 103 P CA 0.608 63.618 63.100 -0.150 0.000 0.800 103 P CB 0.309 31.975 31.700 -0.057 0.000 0.787 104 N N 0.057 118.707 118.700 -0.084 0.000 2.413 104 N HA 0.112 4.856 4.740 0.006 0.000 0.207 104 N C -0.123 175.370 175.510 -0.029 0.000 1.206 104 N CA 0.287 53.322 53.050 -0.024 0.000 0.832 104 N CB 0.528 39.027 38.487 0.021 0.000 1.037 104 N HN 0.096 nan 8.380 nan 0.000 0.467 105 V N -0.462 119.421 119.914 -0.051 0.000 2.891 105 V HA 0.289 4.413 4.120 0.006 0.000 0.304 105 V C -0.635 175.459 176.094 -0.000 0.000 1.171 105 V CA -0.718 61.568 62.300 -0.022 0.000 0.943 105 V CB 2.528 34.332 31.823 -0.031 0.000 1.037 105 V HN -0.022 nan 8.190 nan 0.000 0.427 106 S N 1.609 117.330 115.700 0.035 0.000 2.600 106 S HA 0.622 5.096 4.470 0.006 0.000 0.300 106 S C -1.255 173.429 174.600 0.141 0.000 1.087 106 S CA -0.504 57.736 58.200 0.066 0.000 0.965 106 S CB 1.430 64.652 63.200 0.038 0.000 1.089 106 S HN 0.827 nan 8.310 nan 0.000 0.496 107 H N 2.682 121.789 119.070 0.061 0.000 2.463 107 H HA 0.367 4.927 4.556 0.007 0.000 0.332 107 H C -1.866 173.510 175.328 0.079 0.000 1.127 107 H CA -2.153 53.962 56.048 0.112 0.000 1.238 107 H CB 2.107 31.985 29.762 0.193 0.000 1.478 107 H HN 0.401 nan 8.280 nan 0.000 0.499 108 P HA -0.062 nan 4.420 nan 0.000 0.216 108 P C 1.109 178.403 177.300 -0.009 0.000 1.154 108 P CA 0.765 63.812 63.100 -0.089 0.000 0.857 108 P CB 0.469 32.101 31.700 -0.113 0.000 0.787 109 E N 0.131 120.306 120.200 -0.042 0.000 2.333 109 E HA -0.060 4.294 4.350 0.006 0.000 0.198 109 E C -0.237 176.585 176.600 0.371 0.000 1.007 109 E CA 0.893 57.451 56.400 0.263 0.000 0.845 109 E CB -0.096 29.903 29.700 0.498 0.000 0.766 109 E HN 0.173 nan 8.360 nan 0.000 0.507 110 T N 0.849 115.716 114.554 0.521 0.000 3.410 110 T HA 0.232 4.586 4.350 0.006 0.000 0.328 110 T C -0.711 174.052 174.700 0.105 0.000 1.567 110 T CA -0.585 61.609 62.100 0.157 0.000 1.626 110 T CB 0.723 69.537 68.868 -0.089 0.000 0.939 110 T HN -0.037 nan 8.240 nan 0.000 0.656 111 K N 2.756 123.185 120.400 0.049 0.000 1.895 111 K HA 0.321 4.645 4.320 0.006 0.000 0.229 111 K C 0.127 176.722 176.600 -0.009 0.000 1.161 111 K CA -0.049 56.252 56.287 0.023 0.000 1.288 111 K CB -0.465 32.036 32.500 0.003 0.000 0.962 111 K HN 0.717 nan 8.250 nan 0.000 0.326 112 A N 0.970 123.795 122.820 0.008 0.000 2.585 112 A HA 0.344 4.667 4.320 0.006 0.000 0.299 112 A C -0.443 177.133 177.584 -0.014 0.000 1.047 112 A CA -1.040 50.975 52.037 -0.037 0.000 0.723 112 A CB 0.566 19.500 19.000 -0.111 0.000 1.275 112 A HN 0.237 nan 8.150 nan 0.000 0.408 113 V N 0.393 120.288 119.914 -0.033 0.000 3.295 113 V HA 0.895 5.019 4.120 0.006 0.000 0.308 113 V C 1.063 177.123 176.094 -0.057 0.000 1.068 113 V CA -0.109 62.173 62.300 -0.030 0.000 1.062 113 V CB 0.728 32.530 31.823 -0.036 0.000 1.162 113 V HN 1.923 nan 8.190 nan 0.000 0.456 114 G N 0.668 109.422 108.800 -0.076 0.000 2.614 114 G HA2 0.283 4.247 3.960 0.006 0.000 0.239 114 G HA3 0.283 4.247 3.960 0.006 0.000 0.239 114 G C 0.118 174.954 174.900 -0.107 0.000 1.240 114 G CA 0.376 45.408 45.100 -0.114 0.000 0.842 114 G HN 1.132 nan 8.290 nan 0.000 0.584 115 D N -1.746 118.603 120.400 -0.084 0.000 2.363 115 D HA -0.024 4.620 4.640 0.006 0.000 0.214 115 D C 0.886 177.197 176.300 0.019 0.000 1.093 115 D CA -0.412 53.567 54.000 -0.035 0.000 0.837 115 D CB -0.384 40.399 40.800 -0.029 0.000 0.948 115 D HN 0.610 nan 8.370 nan 0.000 0.507 116 N N -0.091 118.601 118.700 -0.014 0.000 2.776 116 N HA -0.137 4.607 4.740 0.006 0.000 0.250 116 N C -1.288 174.467 175.510 0.410 0.000 1.112 116 N CA 0.522 53.706 53.050 0.225 0.000 0.733 116 N CB -0.448 38.219 38.487 0.299 0.000 1.097 116 N HN 0.262 nan 8.380 nan 0.000 0.558 117 D N -0.702 119.850 120.400 0.253 0.000 2.531 117 D HA 0.453 5.097 4.640 0.006 0.000 0.244 117 D C -2.507 173.917 176.300 0.207 0.000 1.090 117 D CA -1.248 52.876 54.000 0.206 0.000 0.989 117 D CB 1.718 42.555 40.800 0.061 0.000 1.433 117 D HN -0.069 nan 8.370 nan 0.000 0.492 118 P HA 0.093 nan 4.420 nan 0.000 0.268 118 P C 0.075 177.356 177.300 -0.032 0.000 1.208 118 P CA -0.117 62.966 63.100 -0.027 0.000 0.777 118 P CB 0.665 32.191 31.700 -0.290 0.000 0.875 119 I N 2.406 122.966 120.570 -0.017 0.000 2.618 119 I HA -0.009 4.165 4.170 0.006 0.000 0.284 119 I C 0.249 176.214 176.117 -0.254 0.000 1.146 119 I CA 0.122 61.377 61.300 -0.074 0.000 1.425 119 I CB 0.200 38.178 38.000 -0.038 0.000 1.383 119 I HN 0.231 nan 8.210 nan 0.000 0.562 120 D N 6.841 127.081 120.400 -0.266 0.000 2.350 120 D HA 0.240 4.883 4.640 0.006 0.000 0.249 120 D C -0.606 175.327 176.300 -0.611 0.000 1.119 120 D CA 0.116 53.841 54.000 -0.458 0.000 0.886 120 D CB 1.609 42.172 40.800 -0.394 0.000 1.195 120 D HN 0.111 nan 8.370 nan 0.000 0.437 121 V N 3.164 122.606 119.914 -0.787 0.000 2.531 121 V HA 0.292 4.415 4.120 0.006 0.000 0.301 121 V C 0.054 175.744 176.094 -0.673 0.000 1.034 121 V CA -0.823 61.000 62.300 -0.795 0.000 0.865 121 V CB 1.640 32.846 31.823 -1.029 0.000 0.995 121 V HN 0.306 nan 8.190 nan 0.000 0.424 122 L N 4.148 125.045 121.223 -0.544 0.000 2.264 122 L HA 0.541 4.885 4.340 0.006 0.000 0.287 122 L C 0.290 176.935 176.870 -0.375 0.000 1.039 122 L CA -0.156 54.388 54.840 -0.493 0.000 0.829 122 L CB 1.008 42.656 42.059 -0.686 0.000 1.211 122 L HN 0.591 nan 8.230 nan 0.000 0.427 123 E N 4.804 124.839 120.200 -0.276 0.000 2.167 123 E HA 0.175 4.529 4.350 0.006 0.000 0.284 123 E C 0.402 176.909 176.600 -0.155 0.000 1.016 123 E CA -0.317 55.961 56.400 -0.204 0.000 0.817 123 E CB 1.696 31.291 29.700 -0.174 0.000 1.080 123 E HN 0.717 nan 8.360 nan 0.000 0.397 124 I N 1.563 122.027 120.570 -0.177 0.000 3.976 124 I HA 0.387 4.561 4.170 0.006 0.000 0.337 124 I C 0.872 176.936 176.117 -0.088 0.000 1.359 124 I CA -0.607 60.583 61.300 -0.182 0.000 1.098 124 I CB 0.427 38.178 38.000 -0.414 0.000 1.027 124 I HN 0.298 nan 8.210 nan 0.000 0.394 125 G N 2.134 110.913 108.800 -0.035 0.000 2.647 125 G HA2 0.047 4.011 3.960 0.006 0.000 0.271 125 G HA3 0.047 4.011 3.960 0.006 0.000 0.271 125 G C 0.758 175.701 174.900 0.072 0.000 1.300 125 G CA 0.363 45.510 45.100 0.078 0.000 0.997 125 G HN 0.632 nan 8.290 nan 0.000 0.533 126 E N -1.590 118.658 120.200 0.081 0.000 2.112 126 E HA -0.009 4.345 4.350 0.006 0.000 0.190 126 E C 0.677 177.286 176.600 0.015 0.000 0.979 126 E CA 0.799 57.234 56.400 0.057 0.000 0.814 126 E CB -0.222 29.517 29.700 0.065 0.000 0.762 126 E HN 0.248 nan 8.360 nan 0.000 0.460 127 T N 1.945 116.505 114.554 0.011 0.000 2.884 127 T HA 0.298 4.652 4.350 0.006 0.000 0.298 127 T C 0.240 174.924 174.700 -0.027 0.000 0.998 127 T CA -0.395 61.713 62.100 0.012 0.000 1.124 127 T CB 0.870 69.753 68.868 0.026 0.000 0.931 127 T HN 0.092 nan 8.240 nan 0.000 0.531 128 I N 2.955 123.519 120.570 -0.011 0.000 2.416 128 I HA 0.358 4.532 4.170 0.006 0.000 0.288 128 I C 0.963 177.086 176.117 0.011 0.000 1.051 128 I CA -0.512 60.764 61.300 -0.039 0.000 1.375 128 I CB 0.695 38.701 38.000 0.010 0.000 1.407 128 I HN 0.674 nan 8.210 nan 0.000 0.516 129 A N 6.928 129.729 122.820 -0.032 0.000 2.259 129 A HA 0.567 4.891 4.320 0.006 0.000 0.278 129 A C -0.812 176.804 177.584 0.054 0.000 1.107 129 A CA -0.174 51.842 52.037 -0.036 0.000 0.828 129 A CB 0.465 19.381 19.000 -0.141 0.000 1.111 129 A HN 0.683 nan 8.150 nan 0.000 0.498 130 Y N -2.248 118.043 120.300 -0.015 0.000 2.485 130 Y HA 0.649 5.204 4.550 0.009 0.000 0.345 130 Y C 0.085 175.984 175.900 -0.003 0.000 0.998 130 Y CA -0.993 57.108 58.100 0.002 0.000 1.059 130 Y CB 0.384 38.855 38.460 0.018 0.000 1.234 130 Y HN 0.451 nan 8.280 nan 0.000 0.461 131 T N 2.916 117.571 114.554 0.168 0.000 2.867 131 T HA 0.370 4.724 4.350 0.006 0.000 0.297 131 T C 1.127 175.880 174.700 0.090 0.000 0.989 131 T CA 1.476 63.623 62.100 0.078 0.000 1.159 131 T CB 0.036 68.983 68.868 0.132 0.000 0.928 131 T HN 1.458 nan 8.240 nan 0.000 0.538 132 G N 2.750 111.530 108.800 -0.033 0.000 2.175 132 G HA2 -0.243 3.721 3.960 0.006 0.000 0.244 132 G HA3 -0.243 3.721 3.960 0.006 0.000 0.244 132 G C 0.101 174.944 174.900 -0.095 0.000 0.982 132 G CA 0.184 45.271 45.100 -0.022 0.000 0.641 132 G HN 0.846 nan 8.290 nan 0.000 0.527 133 Q N 0.521 120.101 119.800 -0.368 0.000 2.332 133 Q HA 0.474 4.817 4.340 0.006 0.000 0.263 133 Q C -0.122 175.701 176.000 -0.296 0.000 0.979 133 Q CA -0.199 55.227 55.803 -0.628 0.000 0.885 133 Q CB 0.933 28.912 28.738 -1.265 0.000 1.218 133 Q HN 0.296 nan 8.270 nan 0.000 0.405 134 V N 5.742 125.545 119.914 -0.185 0.000 2.311 134 V HA 0.275 4.398 4.120 0.006 0.000 0.275 134 V C -0.296 175.728 176.094 -0.116 0.000 1.022 134 V CA -0.483 61.748 62.300 -0.115 0.000 0.830 134 V CB 0.600 32.385 31.823 -0.063 0.000 1.012 134 V HN 0.789 nan 8.190 nan 0.000 0.452 135 K N 3.489 123.824 120.400 -0.108 0.000 2.238 135 K HA 0.817 5.141 4.320 0.006 0.000 0.239 135 K C -0.920 175.659 176.600 -0.035 0.000 0.987 135 K CA -1.111 55.128 56.287 -0.080 0.000 0.857 135 K CB 1.666 34.109 32.500 -0.095 0.000 1.154 135 K HN 0.270 nan 8.250 nan 0.000 0.439 136 Q N 1.151 120.933 119.800 -0.030 0.000 2.303 136 Q HA 0.347 4.691 4.340 0.006 0.000 0.257 136 Q C -0.673 175.334 176.000 0.012 0.000 0.941 136 Q CA -0.632 55.164 55.803 -0.012 0.000 0.931 136 Q CB 1.738 30.454 28.738 -0.036 0.000 1.215 136 Q HN 0.568 nan 8.270 nan 0.000 0.437 137 V N -0.739 119.215 119.914 0.068 0.000 3.102 137 V HA 0.817 4.941 4.120 0.006 0.000 0.312 137 V C -1.031 175.149 176.094 0.143 0.000 1.135 137 V CA -1.311 61.047 62.300 0.097 0.000 1.022 137 V CB 2.220 34.121 31.823 0.131 0.000 1.056 137 V HN 0.743 nan 8.190 nan 0.000 0.436 138 K N 2.287 122.758 120.400 0.118 0.000 2.207 138 K HA 0.907 5.231 4.320 0.006 0.000 0.255 138 K C -0.313 176.400 176.600 0.189 0.000 0.941 138 K CA -0.309 56.063 56.287 0.142 0.000 0.825 138 K CB 2.140 34.670 32.500 0.049 0.000 1.119 138 K HN 1.286 nan 8.250 nan 0.000 0.430 139 A N 3.717 126.707 122.820 0.283 0.000 2.409 139 A HA 0.309 4.633 4.320 0.006 0.000 0.262 139 A C 0.374 178.014 177.584 0.093 0.000 1.113 139 A CA -0.694 51.455 52.037 0.187 0.000 0.790 139 A CB -0.081 19.052 19.000 0.222 0.000 1.046 139 A HN 0.900 nan 8.150 nan 0.000 0.496 140 L N 1.956 123.198 121.223 0.031 0.000 2.577 140 L HA 0.421 4.765 4.340 0.006 0.000 0.225 140 L C 1.181 178.054 176.870 0.006 0.000 1.053 140 L CA 0.781 55.628 54.840 0.012 0.000 0.866 140 L CB 0.340 42.385 42.059 -0.023 0.000 1.132 140 L HN 0.878 nan 8.230 nan 0.000 0.486 141 G N -0.412 108.383 108.800 -0.009 0.000 2.430 141 G HA2 0.495 4.459 3.960 0.006 0.000 0.300 141 G HA3 0.495 4.459 3.960 0.006 0.000 0.300 141 G C -2.174 172.719 174.900 -0.013 0.000 1.330 141 G CA -0.338 44.757 45.100 -0.009 0.000 0.813 141 G HN -0.144 nan 8.290 nan 0.000 0.487 142 I N -0.325 120.251 120.570 0.010 0.000 2.722 142 I HA 0.615 4.789 4.170 0.006 0.000 0.292 142 I C -0.756 175.463 176.117 0.169 0.000 1.267 142 I CA -0.907 60.437 61.300 0.073 0.000 1.036 142 I CB 1.977 40.025 38.000 0.080 0.000 1.281 142 I HN 0.614 nan 8.210 nan 0.000 0.423 143 M N 5.618 125.354 119.600 0.227 0.000 2.762 143 M HA 0.756 5.240 4.480 0.006 0.000 0.306 143 M C -0.612 175.904 176.300 0.361 0.000 1.223 143 M CA -0.740 54.744 55.300 0.307 0.000 0.896 143 M CB 2.089 34.837 32.600 0.246 0.000 1.684 143 M HN 0.618 nan 8.290 nan 0.000 0.491 144 A N 2.226 125.176 122.820 0.216 0.000 2.410 144 A HA 0.659 4.982 4.320 0.006 0.000 0.289 144 A C -1.359 176.033 177.584 -0.321 0.000 1.200 144 A CA -0.535 51.326 52.037 -0.294 0.000 0.751 144 A CB 0.614 19.146 19.000 -0.780 0.000 1.161 144 A HN 0.691 nan 8.150 nan 0.000 0.459 145 L N 1.809 122.757 121.223 -0.458 0.000 2.439 145 L HA 0.606 4.950 4.340 0.006 0.000 0.259 145 L C -0.133 176.458 176.870 -0.465 0.000 1.129 145 L CA -0.193 54.281 54.840 -0.610 0.000 0.803 145 L CB 1.178 42.845 42.059 -0.652 0.000 1.161 145 L HN 0.636 nan 8.230 nan 0.000 0.462 146 L N 2.852 123.849 121.223 -0.377 0.000 2.783 146 L HA 0.276 4.619 4.340 0.006 0.000 0.265 146 L C -0.802 175.946 176.870 -0.203 0.000 1.398 146 L CA -0.372 54.295 54.840 -0.288 0.000 0.802 146 L CB 0.590 42.499 42.059 -0.251 0.000 1.126 146 L HN 0.511 nan 8.230 nan 0.000 0.529 147 D N 2.767 123.057 120.400 -0.184 0.000 2.356 147 D HA 0.021 4.665 4.640 0.006 0.000 0.272 147 D C 0.287 176.525 176.300 -0.103 0.000 1.337 147 D CA 0.427 54.354 54.000 -0.122 0.000 0.970 147 D CB 0.305 41.051 40.800 -0.091 0.000 1.092 147 D HN 0.383 nan 8.370 nan 0.000 0.516 148 E N 1.671 121.817 120.200 -0.090 0.000 2.246 148 E HA -0.226 4.128 4.350 0.006 0.000 0.173 148 E C 1.070 177.631 176.600 -0.065 0.000 1.532 148 E CA 0.466 56.825 56.400 -0.068 0.000 0.672 148 E CB -1.491 28.177 29.700 -0.053 0.000 1.078 148 E HN 0.788 nan 8.360 nan 0.000 0.338 149 G N 0.269 109.024 108.800 -0.075 0.000 2.225 149 G HA2 -0.378 3.585 3.960 0.006 0.000 0.254 149 G HA3 -0.378 3.585 3.960 0.006 0.000 0.254 149 G C 0.003 174.856 174.900 -0.078 0.000 0.988 149 G CA 0.430 45.491 45.100 -0.065 0.000 0.625 149 G HN 0.690 nan 8.290 nan 0.000 0.527 150 E N 0.867 121.007 120.200 -0.100 0.000 2.210 150 E HA 0.585 4.938 4.350 0.006 0.000 0.266 150 E C -0.834 175.649 176.600 -0.195 0.000 0.883 150 E CA -0.641 55.688 56.400 -0.119 0.000 0.761 150 E CB 1.491 31.138 29.700 -0.090 0.000 1.156 150 E HN 0.027 nan 8.360 nan 0.000 0.412 151 T N 2.750 117.149 114.554 -0.257 0.000 2.779 151 T HA 0.063 4.417 4.350 0.006 0.000 0.296 151 T C -0.532 173.892 174.700 -0.461 0.000 0.938 151 T CA -0.051 61.765 62.100 -0.473 0.000 1.119 151 T CB 0.428 68.884 68.868 -0.686 0.000 0.891 151 T HN 0.390 nan 8.240 nan 0.000 0.526 152 D N 3.282 123.407 120.400 -0.457 0.000 2.485 152 D HA 0.226 4.870 4.640 0.006 0.000 0.229 152 D C -0.715 175.388 176.300 -0.329 0.000 1.101 152 D CA -0.736 53.078 54.000 -0.311 0.000 0.906 152 D CB 0.263 40.920 40.800 -0.238 0.000 1.019 152 D HN 0.462 nan 8.370 nan 0.000 0.516 153 W N 3.442 124.649 121.300 -0.155 0.000 2.190 153 W HA 0.274 4.937 4.660 0.006 0.000 0.330 153 W C 0.800 177.190 176.519 -0.215 0.000 1.299 153 W CA -0.571 56.688 57.345 -0.144 0.000 1.215 153 W CB 0.873 30.272 29.460 -0.102 0.000 1.147 153 W HN -0.054 nan 8.180 nan 0.000 0.563 154 K N 3.405 123.832 120.400 0.044 0.000 2.616 154 K HA 0.288 4.612 4.320 0.006 0.000 0.241 154 K C -0.984 175.541 176.600 -0.124 0.000 0.961 154 K CA -0.820 55.368 56.287 -0.164 0.000 0.942 154 K CB 1.094 33.414 32.500 -0.300 0.000 1.153 154 K HN 0.210 nan 8.250 nan 0.000 0.452 155 V N 4.388 124.178 119.914 -0.207 0.000 2.585 155 V HA 0.124 4.247 4.120 0.006 0.000 0.296 155 V C 0.808 176.752 176.094 -0.250 0.000 1.035 155 V CA -0.161 62.016 62.300 -0.205 0.000 1.084 155 V CB 0.233 31.887 31.823 -0.281 0.000 0.953 155 V HN 0.514 nan 8.190 nan 0.000 0.483 156 I N 4.761 125.228 120.570 -0.171 0.000 2.325 156 I HA 0.626 4.799 4.170 0.006 0.000 0.291 156 I C 0.420 176.443 176.117 -0.158 0.000 1.019 156 I CA 0.343 61.525 61.300 -0.197 0.000 1.302 156 I CB 1.121 39.029 38.000 -0.154 0.000 1.401 156 I HN 0.746 nan 8.210 nan 0.000 0.485 157 A N 7.201 129.908 122.820 -0.187 0.000 2.515 157 A HA 0.860 5.184 4.320 0.006 0.000 0.296 157 A C -1.246 176.265 177.584 -0.123 0.000 1.094 157 A CA -0.562 51.410 52.037 -0.107 0.000 0.718 157 A CB 1.750 20.702 19.000 -0.079 0.000 1.307 157 A HN 0.675 nan 8.150 nan 0.000 0.408 158 I N 0.882 121.415 120.570 -0.062 0.000 2.499 158 I HA 0.261 4.435 4.170 0.006 0.000 0.288 158 I C -0.804 175.303 176.117 -0.018 0.000 1.048 158 I CA -0.566 60.700 61.300 -0.057 0.000 1.062 158 I CB 1.522 39.492 38.000 -0.049 0.000 1.238 158 I HN 0.779 nan 8.210 nan 0.000 0.426 159 D N 5.955 126.340 120.400 -0.025 0.000 2.658 159 D HA -0.103 4.541 4.640 0.006 0.000 0.230 159 D C 1.133 177.428 176.300 -0.008 0.000 1.118 159 D CA 0.534 54.525 54.000 -0.016 0.000 0.848 159 D CB 0.909 41.695 40.800 -0.023 0.000 1.160 159 D HN 0.467 nan 8.370 nan 0.000 0.497 160 I N 4.018 124.583 120.570 -0.008 0.000 2.530 160 I HA -0.234 3.940 4.170 0.006 0.000 0.257 160 I C 1.817 177.926 176.117 -0.014 0.000 1.179 160 I CA 0.900 62.192 61.300 -0.013 0.000 1.440 160 I CB -0.162 37.825 38.000 -0.022 0.000 1.087 160 I HN 0.432 nan 8.210 nan 0.000 0.440 161 N N -0.210 118.483 118.700 -0.012 0.000 2.280 161 N HA -0.027 4.717 4.740 0.006 0.000 0.192 161 N C 0.392 175.901 175.510 -0.003 0.000 1.109 161 N CA 0.112 53.157 53.050 -0.009 0.000 0.855 161 N CB 0.005 38.488 38.487 -0.007 0.000 0.974 161 N HN 0.407 nan 8.380 nan 0.000 0.482 162 D N 1.793 122.194 120.400 0.001 0.000 2.424 162 D HA 0.031 4.675 4.640 0.006 0.000 0.244 162 D C -1.491 174.808 176.300 -0.001 0.000 1.134 162 D CA -1.540 52.466 54.000 0.010 0.000 0.881 162 D CB 2.028 42.846 40.800 0.030 0.000 1.191 162 D HN -0.059 nan 8.370 nan 0.000 0.445 163 P HA -0.151 nan 4.420 nan 0.000 0.216 163 P C 1.232 178.505 177.300 -0.044 0.000 1.150 163 P CA 0.590 63.678 63.100 -0.018 0.000 0.843 163 P CB 0.251 31.943 31.700 -0.014 0.000 0.787 164 L N -1.623 119.569 121.223 -0.051 0.000 2.492 164 L HA 0.181 4.525 4.340 0.006 0.000 0.223 164 L C 2.105 178.910 176.870 -0.108 0.000 1.132 164 L CA 0.546 55.313 54.840 -0.121 0.000 0.850 164 L CB -1.712 40.265 42.059 -0.137 0.000 0.966 164 L HN -0.144 nan 8.230 nan 0.000 0.454 165 A N 0.889 123.683 122.820 -0.044 0.000 1.884 165 A HA -0.184 4.140 4.320 0.006 0.000 0.219 165 A C -0.080 177.475 177.584 -0.048 0.000 1.197 165 A CA 2.112 54.131 52.037 -0.029 0.000 0.637 165 A CB -1.927 17.064 19.000 -0.015 0.000 0.827 165 A HN 0.356 nan 8.150 nan 0.000 0.450 166 P HA -0.122 nan 4.420 nan 0.000 0.219 166 P C 1.051 178.315 177.300 -0.059 0.000 1.146 166 P CA 1.105 64.178 63.100 -0.046 0.000 0.808 166 P CB 0.011 31.687 31.700 -0.039 0.000 0.779 167 K N -1.290 119.032 120.400 -0.129 0.000 2.459 167 K HA 0.114 4.438 4.320 0.006 0.000 0.193 167 K C 0.285 176.814 176.600 -0.119 0.000 1.030 167 K CA 0.382 56.561 56.287 -0.181 0.000 1.026 167 K CB 0.019 32.220 32.500 -0.498 0.000 0.809 167 K HN 0.237 nan 8.250 nan 0.000 0.504 168 L N 0.850 122.031 121.223 -0.070 0.000 2.356 168 L HA 0.282 4.626 4.340 0.006 0.000 0.277 168 L C 0.890 177.778 176.870 0.030 0.000 0.996 168 L CA -0.170 54.683 54.840 0.021 0.000 0.822 168 L CB 1.719 43.804 42.059 0.043 0.000 1.256 168 L HN -0.056 nan 8.230 nan 0.000 0.413 169 N N 0.045 118.777 118.700 0.053 0.000 2.297 169 N HA 0.071 4.815 4.740 0.006 0.000 0.247 169 N C -0.602 174.933 175.510 0.043 0.000 1.138 169 N CA 0.134 53.207 53.050 0.039 0.000 0.813 169 N CB 1.100 39.608 38.487 0.034 0.000 1.496 169 N HN 0.585 nan 8.380 nan 0.000 0.480 170 D N -0.071 120.361 120.400 0.054 0.000 2.566 170 D HA 0.202 4.846 4.640 0.006 0.000 0.254 170 D C 0.825 177.154 176.300 0.047 0.000 1.090 170 D CA -0.633 53.394 54.000 0.044 0.000 1.034 170 D CB 2.045 42.869 40.800 0.040 0.000 1.434 170 D HN -0.075 nan 8.370 nan 0.000 0.509 171 I N 1.339 121.926 120.570 0.029 0.000 2.361 171 I HA -0.185 3.989 4.170 0.006 0.000 0.251 171 I C 1.452 177.593 176.117 0.039 0.000 1.133 171 I CA 1.733 63.044 61.300 0.019 0.000 1.413 171 I CB -0.157 37.841 38.000 -0.003 0.000 1.073 171 I HN 0.340 nan 8.210 nan 0.000 0.424 172 E N 0.413 120.639 120.200 0.044 0.000 2.338 172 E HA -0.165 4.189 4.350 0.006 0.000 0.197 172 E C 1.642 178.293 176.600 0.084 0.000 1.007 172 E CA 1.081 57.510 56.400 0.049 0.000 0.849 172 E CB -0.341 29.380 29.700 0.035 0.000 0.774 172 E HN 0.528 nan 8.360 nan 0.000 0.506 173 D N -0.158 120.322 120.400 0.134 0.000 2.224 173 D HA -0.071 4.573 4.640 0.006 0.000 0.205 173 D C 1.825 178.341 176.300 0.359 0.000 0.965 173 D CA 0.544 54.700 54.000 0.260 0.000 0.852 173 D CB -0.025 40.950 40.800 0.292 0.000 0.947 173 D HN 0.085 nan 8.370 nan 0.000 0.494 174 V N 1.267 121.322 119.914 0.234 0.000 2.407 174 V HA -0.223 3.900 4.120 0.006 0.000 0.248 174 V C 2.234 178.490 176.094 0.270 0.000 1.055 174 V CA 1.570 64.019 62.300 0.247 0.000 1.049 174 V CB -0.512 31.326 31.823 0.025 0.000 0.662 174 V HN 0.147 nan 8.190 nan 0.000 0.455 175 E N -0.127 120.161 120.200 0.146 0.000 2.153 175 E HA -0.235 4.119 4.350 0.006 0.000 0.194 175 E C 2.266 178.896 176.600 0.051 0.000 0.988 175 E CA 1.188 57.644 56.400 0.093 0.000 0.811 175 E CB -0.110 29.617 29.700 0.045 0.000 0.746 175 E HN 0.519 nan 8.360 nan 0.000 0.466 176 K N -0.396 120.008 120.400 0.006 0.000 2.062 176 K HA -0.115 4.209 4.320 0.006 0.000 0.205 176 K C 1.190 177.579 176.600 -0.351 0.000 1.051 176 K CA 1.223 57.367 56.287 -0.239 0.000 0.941 176 K CB 0.125 32.366 32.500 -0.431 0.000 0.719 176 K HN 0.136 nan 8.250 nan 0.000 0.440 177 Y N -1.921 118.437 120.300 0.097 0.000 2.498 177 Y HA 0.184 4.738 4.550 0.007 0.000 0.259 177 Y C 0.058 175.801 175.900 -0.261 0.000 1.086 177 Y CA -0.196 57.857 58.100 -0.078 0.000 1.287 177 Y CB 0.765 39.163 38.460 -0.103 0.000 1.146 177 Y HN -0.112 nan 8.280 nan 0.000 0.523 178 F N 0.960 120.996 119.950 0.144 0.000 2.542 178 F HA 0.431 4.961 4.527 0.006 0.000 0.323 178 F C -2.703 173.136 175.800 0.065 0.000 1.411 178 F CA -3.207 54.853 58.000 0.101 0.000 1.124 178 F CB 0.205 39.265 39.000 0.099 0.000 1.331 178 F HN -0.225 nan 8.300 nan 0.000 0.560 179 P HA 0.230 nan 4.420 nan 0.000 0.266 179 P C 1.007 178.372 177.300 0.108 0.000 1.215 179 P CA 1.024 64.184 63.100 0.100 0.000 0.763 179 P CB 0.854 32.583 31.700 0.047 0.000 0.806 180 G N 2.795 111.656 108.800 0.103 0.000 2.232 180 G HA2 -0.306 3.658 3.960 0.006 0.000 0.226 180 G HA3 -0.306 3.658 3.960 0.006 0.000 0.226 180 G C 0.690 175.660 174.900 0.117 0.000 0.996 180 G CA 0.196 45.353 45.100 0.096 0.000 0.626 180 G HN 0.535 nan 8.290 nan 0.000 0.509 181 L N 1.069 122.380 121.223 0.148 0.000 2.131 181 L HA 0.297 4.641 4.340 0.006 0.000 0.210 181 L C 2.654 179.593 176.870 0.114 0.000 1.092 181 L CA 2.373 57.300 54.840 0.144 0.000 0.759 181 L CB -0.374 41.797 42.059 0.186 0.000 0.903 181 L HN 0.432 nan 8.230 nan 0.000 0.435 182 L N -0.944 120.332 121.223 0.090 0.000 2.093 182 L HA -0.170 4.174 4.340 0.006 0.000 0.208 182 L C 2.722 179.618 176.870 0.044 0.000 1.085 182 L CA 1.249 56.123 54.840 0.056 0.000 0.755 182 L CB -0.521 41.554 42.059 0.026 0.000 0.904 182 L HN 0.275 nan 8.230 nan 0.000 0.435 183 R N 0.933 121.465 120.500 0.053 0.000 2.075 183 R HA -0.111 4.232 4.340 0.006 0.000 0.232 183 R C 2.203 178.559 176.300 0.093 0.000 1.126 183 R CA 1.685 57.816 56.100 0.052 0.000 0.963 183 R CB -0.624 29.712 30.300 0.059 0.000 0.858 183 R HN 0.262 nan 8.270 nan 0.000 0.435 184 A N -0.370 122.521 122.820 0.118 0.000 1.883 184 A HA -0.150 4.174 4.320 0.006 0.000 0.217 184 A C 2.261 179.882 177.584 0.062 0.000 1.186 184 A CA 2.132 54.254 52.037 0.142 0.000 0.624 184 A CB -1.233 17.858 19.000 0.151 0.000 0.822 184 A HN 0.502 nan 8.150 nan 0.000 0.444 185 T N 0.435 115.056 114.554 0.112 0.000 2.652 185 T HA -0.211 4.143 4.350 0.006 0.000 0.267 185 T C 2.022 176.940 174.700 0.363 0.000 1.039 185 T CA 1.439 63.693 62.100 0.258 0.000 1.153 185 T CB -0.528 68.539 68.868 0.332 0.000 0.863 185 T HN 0.652 nan 8.240 nan 0.000 0.428 186 N N 0.890 119.700 118.700 0.182 0.000 2.036 186 N HA -0.207 4.537 4.740 0.006 0.000 0.195 186 N C 2.001 177.691 175.510 0.300 0.000 1.037 186 N CA 1.892 54.979 53.050 0.061 0.000 0.855 186 N CB -0.209 38.162 38.487 -0.192 0.000 1.033 186 N HN 0.565 nan 8.380 nan 0.000 0.423 187 E N -0.639 119.683 120.200 0.204 0.000 2.058 187 E HA -0.218 4.136 4.350 0.006 0.000 0.194 187 E C 1.951 178.669 176.600 0.196 0.000 0.997 187 E CA 1.235 57.758 56.400 0.206 0.000 0.801 187 E CB -0.374 29.457 29.700 0.219 0.000 0.746 187 E HN 0.518 nan 8.360 nan 0.000 0.450 188 W N -0.169 121.062 121.300 -0.114 0.000 2.358 188 W HA -0.173 4.492 4.660 0.007 0.000 0.303 188 W C 1.771 178.115 176.519 -0.292 0.000 1.208 188 W CA 1.320 58.462 57.345 -0.338 0.000 1.274 188 W CB -0.294 28.753 29.460 -0.687 0.000 1.138 188 W HN 0.083 nan 8.180 nan 0.000 0.515 189 F N 0.282 120.447 119.950 0.358 0.000 2.325 189 F HA -0.001 4.529 4.527 0.006 0.000 0.299 189 F C 2.422 178.352 175.800 0.216 0.000 1.090 189 F CA 1.384 59.501 58.000 0.196 0.000 1.392 189 F CB -0.716 38.422 39.000 0.231 0.000 1.053 189 F HN -0.223 nan 8.300 nan 0.000 0.521 190 R N 0.208 120.922 120.500 0.356 0.000 2.073 190 R HA -0.049 4.295 4.340 0.006 0.000 0.229 190 R C 2.059 178.414 176.300 0.092 0.000 1.120 190 R CA 1.793 58.026 56.100 0.222 0.000 0.967 190 R CB -0.319 30.133 30.300 0.253 0.000 0.862 190 R HN 0.402 nan 8.270 nan 0.000 0.436 191 I N -2.401 118.188 120.570 0.032 0.000 4.035 191 I HA 0.056 4.230 4.170 0.006 0.000 0.321 191 I C 1.601 177.593 176.117 -0.207 0.000 1.289 191 I CA -0.098 61.161 61.300 -0.067 0.000 1.236 191 I CB -0.106 37.876 38.000 -0.029 0.000 1.076 191 I HN 0.007 nan 8.210 nan 0.000 0.418 192 Y N 2.046 121.997 120.300 -0.581 0.000 2.569 192 Y HA 0.105 4.659 4.550 0.006 0.000 0.293 192 Y C 1.790 177.375 175.900 -0.527 0.000 1.144 192 Y CA 0.547 58.151 58.100 -0.826 0.000 1.321 192 Y CB -0.849 36.559 38.460 -1.752 0.000 0.982 192 Y HN 0.081 nan 8.280 nan 0.000 0.558 193 K N 0.278 120.191 120.400 -0.812 0.000 2.352 193 K HA 0.199 4.523 4.320 0.006 0.000 0.194 193 K C 1.788 178.165 176.600 -0.372 0.000 1.038 193 K CA 0.492 56.390 56.287 -0.648 0.000 1.023 193 K CB 0.105 32.254 32.500 -0.586 0.000 0.840 193 K HN 0.381 nan 8.250 nan 0.000 0.519 194 I N 1.828 122.225 120.570 -0.289 0.000 2.208 194 I HA -0.203 3.970 4.170 0.006 0.000 0.245 194 I C -0.923 175.076 176.117 -0.196 0.000 1.097 194 I CA 1.269 62.457 61.300 -0.187 0.000 1.363 194 I CB -1.146 36.785 38.000 -0.116 0.000 1.051 194 I HN 0.007 nan 8.210 nan 0.000 0.413 195 P HA -0.132 nan 4.420 nan 0.000 0.225 195 P C 0.525 177.621 177.300 -0.340 0.000 1.148 195 P CA 1.320 64.166 63.100 -0.423 0.000 0.779 195 P CB -0.061 31.121 31.700 -0.864 0.000 0.780 196 D N -1.363 118.869 120.400 -0.279 0.000 2.395 196 D HA 0.155 4.799 4.640 0.006 0.000 0.226 196 D C 1.345 177.559 176.300 -0.144 0.000 1.146 196 D CA 0.300 54.178 54.000 -0.203 0.000 0.830 196 D CB -0.285 40.386 40.800 -0.215 0.000 0.958 196 D HN 0.072 nan 8.370 nan 0.000 0.501 197 G N 1.443 110.168 108.800 -0.126 0.000 2.168 197 G HA2 -0.284 3.680 3.960 0.006 0.000 0.257 197 G HA3 -0.284 3.680 3.960 0.006 0.000 0.257 197 G C 0.528 175.374 174.900 -0.091 0.000 0.997 197 G CA 0.298 45.348 45.100 -0.084 0.000 0.708 197 G HN 0.165 nan 8.290 nan 0.000 0.520 198 K N 0.510 120.834 120.400 -0.127 0.000 2.106 198 K HA 0.525 4.849 4.320 0.006 0.000 0.246 198 K C -1.906 174.625 176.600 -0.116 0.000 0.987 198 K CA -1.669 54.542 56.287 -0.127 0.000 0.904 198 K CB 1.530 33.924 32.500 -0.176 0.000 1.071 198 K HN 0.162 nan 8.250 nan 0.000 0.453 199 P HA 0.093 nan 4.420 nan 0.000 0.279 199 P C -0.654 176.596 177.300 -0.082 0.000 1.282 199 P CA -0.363 62.692 63.100 -0.074 0.000 0.788 199 P CB 0.567 32.232 31.700 -0.058 0.000 1.139 200 E N 0.755 120.925 120.200 -0.050 0.000 2.338 200 E HA 0.060 4.414 4.350 0.006 0.000 0.272 200 E C -0.120 176.465 176.600 -0.025 0.000 1.029 200 E CA -0.452 55.930 56.400 -0.029 0.000 0.872 200 E CB 0.265 29.967 29.700 0.003 0.000 1.015 200 E HN 0.263 nan 8.360 nan 0.000 0.417 201 N N 2.338 121.033 118.700 -0.009 0.000 2.379 201 N HA 0.107 4.851 4.740 0.006 0.000 0.260 201 N C -0.864 174.626 175.510 -0.034 0.000 1.254 201 N CA -0.210 52.818 53.050 -0.036 0.000 0.958 201 N CB 1.039 39.516 38.487 -0.015 0.000 1.208 201 N HN 0.475 nan 8.380 nan 0.000 0.532 202 Q N 0.855 120.578 119.800 -0.128 0.000 2.275 202 Q HA 0.391 4.735 4.340 0.006 0.000 0.266 202 Q C -1.565 174.332 176.000 -0.172 0.000 1.002 202 Q CA -0.405 55.352 55.803 -0.077 0.000 0.761 202 Q CB 0.133 28.827 28.738 -0.074 0.000 1.255 202 Q HN 0.320 nan 8.270 nan 0.000 0.446 203 F N 1.338 121.253 119.950 -0.058 0.000 2.377 203 F HA 0.738 5.269 4.527 0.006 0.000 0.328 203 F C 0.921 176.607 175.800 -0.190 0.000 1.094 203 F CA -0.200 57.733 58.000 -0.110 0.000 1.093 203 F CB 1.553 40.529 39.000 -0.040 0.000 1.214 203 F HN 0.772 nan 8.300 nan 0.000 0.518 204 A N 1.375 124.108 122.820 -0.144 0.000 2.246 204 A HA 0.583 4.906 4.320 0.006 0.000 0.291 204 A C -0.388 176.997 177.584 -0.331 0.000 1.103 204 A CA -0.584 51.188 52.037 -0.441 0.000 0.844 204 A CB -0.222 18.197 19.000 -0.968 0.000 1.136 204 A HN 0.808 nan 8.150 nan 0.000 0.500 205 F N -0.918 119.051 119.950 0.031 0.000 3.105 205 F HA -0.247 4.283 4.527 0.006 0.000 0.280 205 F C 1.089 176.893 175.800 0.007 0.000 0.894 205 F CA 0.807 58.815 58.000 0.013 0.000 0.992 205 F CB -2.755 36.234 39.000 -0.019 0.000 1.047 205 F HN 0.629 nan 8.300 nan 0.000 0.607 206 S N -1.327 114.439 115.700 0.110 0.000 3.549 206 S HA 0.038 4.512 4.470 0.006 0.000 0.366 206 S C 1.584 176.204 174.600 0.034 0.000 1.012 206 S CA 1.257 59.502 58.200 0.074 0.000 1.141 206 S CB -1.474 61.763 63.200 0.062 0.000 0.910 206 S HN 2.303 nan 8.310 nan 0.000 0.471 207 G N 0.145 108.953 108.800 0.013 0.000 2.176 207 G HA2 -0.319 3.644 3.960 0.006 0.000 0.253 207 G HA3 -0.319 3.644 3.960 0.006 0.000 0.253 207 G C -0.225 174.576 174.900 -0.164 0.000 0.979 207 G CA 0.407 45.347 45.100 -0.267 0.000 0.641 207 G HN 0.869 nan 8.290 nan 0.000 0.530 208 E N 1.087 121.305 120.200 0.030 0.000 2.366 208 E HA 0.503 4.857 4.350 0.006 0.000 0.266 208 E C 0.824 177.456 176.600 0.054 0.000 1.015 208 E CA 0.070 56.488 56.400 0.030 0.000 0.906 208 E CB 0.398 30.124 29.700 0.044 0.000 0.979 208 E HN 0.785 nan 8.360 nan 0.000 0.443 209 A N 6.197 129.009 122.820 -0.014 0.000 2.444 209 A HA 0.124 4.448 4.320 0.006 0.000 0.273 209 A C 0.044 177.569 177.584 -0.097 0.000 1.136 209 A CA -0.302 51.726 52.037 -0.015 0.000 0.799 209 A CB 0.240 19.227 19.000 -0.022 0.000 1.081 209 A HN 0.604 nan 8.150 nan 0.000 0.509 210 K N 2.027 122.306 120.400 -0.202 0.000 2.120 210 K HA 0.115 4.439 4.320 0.006 0.000 0.245 210 K C 0.370 176.885 176.600 -0.141 0.000 1.024 210 K CA -0.537 55.534 56.287 -0.360 0.000 0.906 210 K CB 0.439 32.361 32.500 -0.962 0.000 1.051 210 K HN 0.901 nan 8.250 nan 0.000 0.491 211 N N 0.413 119.071 118.700 -0.070 0.000 2.431 211 N HA -0.014 4.730 4.740 0.006 0.000 0.289 211 N C 0.677 176.217 175.510 0.050 0.000 1.277 211 N CA -0.180 52.873 53.050 0.004 0.000 0.972 211 N CB 0.386 38.881 38.487 0.014 0.000 1.143 211 N HN 0.502 nan 8.380 nan 0.000 0.578 212 K N -0.399 120.027 120.400 0.044 0.000 2.057 212 K HA -0.178 4.146 4.320 0.006 0.000 0.207 212 K C 1.540 178.175 176.600 0.059 0.000 1.049 212 K CA 1.466 57.784 56.287 0.051 0.000 0.931 212 K CB -0.138 32.391 32.500 0.047 0.000 0.714 212 K HN 0.457 nan 8.250 nan 0.000 0.440 213 K N 0.072 120.505 120.400 0.056 0.000 2.097 213 K HA -0.175 4.148 4.320 0.006 0.000 0.205 213 K C 1.982 178.593 176.600 0.019 0.000 1.050 213 K CA 1.309 57.617 56.287 0.035 0.000 0.938 213 K CB -0.610 31.905 32.500 0.025 0.000 0.718 213 K HN 0.184 nan 8.250 nan 0.000 0.442 214 Y N 0.374 120.635 120.300 -0.065 0.000 2.224 214 Y HA -0.123 4.431 4.550 0.006 0.000 0.289 214 Y C 1.942 177.740 175.900 -0.169 0.000 1.146 214 Y CA 1.589 59.624 58.100 -0.109 0.000 1.182 214 Y CB -0.481 37.906 38.460 -0.123 0.000 0.983 214 Y HN 0.165 nan 8.280 nan 0.000 0.524 215 A N -0.386 122.482 122.820 0.079 0.000 1.929 215 A HA -0.098 4.226 4.320 0.006 0.000 0.216 215 A C 2.241 179.772 177.584 -0.088 0.000 1.176 215 A CA 1.471 53.486 52.037 -0.036 0.000 0.628 215 A CB -0.921 18.077 19.000 -0.004 0.000 0.816 215 A HN 0.504 nan 8.150 nan 0.000 0.444 216 L N -0.501 120.708 121.223 -0.023 0.000 2.093 216 L HA -0.159 4.185 4.340 0.006 0.000 0.208 216 L C 2.005 178.847 176.870 -0.046 0.000 1.085 216 L CA 1.237 56.088 54.840 0.018 0.000 0.755 216 L CB -0.690 41.414 42.059 0.075 0.000 0.904 216 L HN 0.303 nan 8.230 nan 0.000 0.435 217 D N 0.420 120.746 120.400 -0.123 0.000 2.104 217 D HA -0.178 4.466 4.640 0.006 0.000 0.194 217 D C 2.255 178.438 176.300 -0.196 0.000 0.994 217 D CA 1.231 55.132 54.000 -0.164 0.000 0.830 217 D CB -0.010 40.627 40.800 -0.271 0.000 0.959 217 D HN 0.174 nan 8.370 nan 0.000 0.452 218 I N 0.963 121.337 120.570 -0.327 0.000 2.252 218 I HA -0.175 3.999 4.170 0.006 0.000 0.245 218 I C 2.551 178.513 176.117 -0.258 0.000 1.102 218 I CA 0.692 61.740 61.300 -0.419 0.000 1.385 218 I CB -0.827 36.645 38.000 -0.881 0.000 1.064 218 I HN 0.026 nan 8.210 nan 0.000 0.414 219 I N 0.831 121.273 120.570 -0.214 0.000 2.179 219 I HA -0.300 3.874 4.170 0.006 0.000 0.242 219 I C 2.410 178.497 176.117 -0.049 0.000 1.088 219 I CA 1.446 62.641 61.300 -0.174 0.000 1.357 219 I CB -0.400 37.395 38.000 -0.343 0.000 1.051 219 I HN 0.102 nan 8.210 nan 0.000 0.409 220 K N 0.678 121.091 120.400 0.023 0.000 2.147 220 K HA -0.164 4.160 4.320 0.006 0.000 0.205 220 K C 1.957 178.638 176.600 0.136 0.000 1.049 220 K CA 1.118 57.492 56.287 0.146 0.000 0.936 220 K CB -0.082 32.506 32.500 0.147 0.000 0.722 220 K HN 0.339 nan 8.250 nan 0.000 0.446 221 E N -0.355 119.877 120.200 0.054 0.000 2.023 221 E HA -0.190 4.164 4.350 0.006 0.000 0.196 221 E C 2.059 178.732 176.600 0.122 0.000 1.003 221 E CA 1.917 58.354 56.400 0.062 0.000 0.809 221 E CB -0.213 29.491 29.700 0.007 0.000 0.755 221 E HN 0.494 nan 8.360 nan 0.000 0.449 222 T N -1.161 113.459 114.554 0.111 0.000 2.962 222 T HA -0.189 4.165 4.350 0.006 0.000 0.270 222 T C 1.792 176.702 174.700 0.350 0.000 1.088 222 T CA 1.471 63.686 62.100 0.191 0.000 1.127 222 T CB -0.263 68.686 68.868 0.135 0.000 0.883 222 T HN 0.146 nan 8.240 nan 0.000 0.493 223 H N 2.053 121.228 119.070 0.175 0.000 2.357 223 H HA 0.018 4.578 4.556 0.007 0.000 0.301 223 H C 1.757 177.297 175.328 0.353 0.000 1.082 223 H CA 1.624 57.821 56.048 0.247 0.000 1.342 223 H CB -0.612 29.239 29.762 0.149 0.000 1.389 223 H HN 0.306 nan 8.280 nan 0.000 0.511 224 D N -0.612 119.925 120.400 0.229 0.000 2.178 224 D HA -0.105 4.539 4.640 0.006 0.000 0.201 224 D C 2.252 178.653 176.300 0.168 0.000 0.980 224 D CA 1.109 55.178 54.000 0.115 0.000 0.842 224 D CB -0.169 40.687 40.800 0.093 0.000 0.948 224 D HN 0.300 nan 8.370 nan 0.000 0.472 225 S N 0.023 115.879 115.700 0.260 0.000 2.368 225 S HA -0.163 4.311 4.470 0.006 0.000 0.225 225 S C 1.623 176.509 174.600 0.476 0.000 1.030 225 S CA 0.858 59.267 58.200 0.348 0.000 0.999 225 S CB -0.316 63.088 63.200 0.340 0.000 0.844 225 S HN 0.497 nan 8.310 nan 0.000 0.459 226 W N 2.435 123.944 121.300 0.349 0.000 2.436 226 W HA 0.012 4.676 4.660 0.007 0.000 0.284 226 W C 1.831 178.391 176.519 0.068 0.000 1.225 226 W CA 0.863 58.367 57.345 0.265 0.000 1.271 226 W CB -0.141 29.528 29.460 0.348 0.000 1.114 226 W HN 0.114 nan 8.180 nan 0.000 0.559 227 K N 0.149 120.526 120.400 -0.037 0.000 2.063 227 K HA -0.304 4.020 4.320 0.006 0.000 0.208 227 K C 2.186 178.585 176.600 -0.335 0.000 1.048 227 K CA 2.351 58.452 56.287 -0.309 0.000 0.928 227 K CB -0.406 32.034 32.500 -0.100 0.000 0.713 227 K HN 0.475 nan 8.250 nan 0.000 0.442 228 Q N 0.697 120.403 119.800 -0.156 0.000 2.172 228 Q HA -0.116 4.228 4.340 0.006 0.000 0.200 228 Q C 2.097 177.976 176.000 -0.202 0.000 0.964 228 Q CA 0.906 56.634 55.803 -0.125 0.000 0.855 228 Q CB -0.268 28.468 28.738 -0.003 0.000 0.918 228 Q HN 0.163 nan 8.270 nan 0.000 0.444 229 L N 0.651 121.711 121.223 -0.271 0.000 1.994 229 L HA -0.099 4.244 4.340 0.006 0.000 0.208 229 L C 2.193 178.696 176.870 -0.611 0.000 1.071 229 L CA 1.549 56.100 54.840 -0.482 0.000 0.745 229 L CB -0.547 41.056 42.059 -0.760 0.000 0.892 229 L HN 0.377 nan 8.230 nan 0.000 0.431 230 I N -0.247 119.798 120.570 -0.875 0.000 2.614 230 I HA -0.088 4.086 4.170 0.006 0.000 0.258 230 I C 2.171 177.971 176.117 -0.528 0.000 1.189 230 I CA 1.268 62.049 61.300 -0.865 0.000 1.462 230 I CB -0.481 36.739 38.000 -1.300 0.000 1.092 230 I HN 0.312 nan 8.210 nan 0.000 0.442 231 A N -0.371 122.190 122.820 -0.433 0.000 2.208 231 A HA 0.399 4.723 4.320 0.006 0.000 0.209 231 A C 1.943 179.401 177.584 -0.209 0.000 1.161 231 A CA 0.662 52.536 52.037 -0.272 0.000 0.782 231 A CB -0.815 18.054 19.000 -0.218 0.000 0.816 231 A HN 0.718 nan 8.150 nan 0.000 0.477 232 G N -0.807 107.854 108.800 -0.231 0.000 2.175 232 G HA2 -0.220 3.744 3.960 0.006 0.000 0.244 232 G HA3 -0.220 3.744 3.960 0.006 0.000 0.244 232 G C 0.764 175.591 174.900 -0.122 0.000 0.982 232 G CA 0.515 45.513 45.100 -0.169 0.000 0.641 232 G HN 0.363 nan 8.290 nan 0.000 0.527 233 K N 0.647 120.975 120.400 -0.119 0.000 2.374 233 K HA 0.259 4.583 4.320 0.006 0.000 0.196 233 K C 1.303 177.889 176.600 -0.025 0.000 1.023 233 K CA 0.563 56.811 56.287 -0.065 0.000 1.103 233 K CB 0.588 33.051 32.500 -0.061 0.000 0.848 233 K HN 0.490 nan 8.250 nan 0.000 0.528 234 S N 1.224 116.906 115.700 -0.030 0.000 2.572 234 S HA 0.026 4.500 4.470 0.006 0.000 0.279 234 S C 1.348 175.989 174.600 0.068 0.000 1.341 234 S CA -0.115 58.123 58.200 0.064 0.000 1.043 234 S CB 0.820 64.041 63.200 0.036 0.000 0.887 234 S HN 0.345 nan 8.310 nan 0.000 0.516 235 S N 2.165 117.934 115.700 0.115 0.000 2.423 235 S HA 0.032 4.506 4.470 0.006 0.000 0.231 235 S C 0.207 174.861 174.600 0.091 0.000 1.014 235 S CA 0.690 58.942 58.200 0.085 0.000 0.965 235 S CB -0.309 62.941 63.200 0.084 0.000 0.785 235 S HN 0.821 nan 8.310 nan 0.000 0.495 236 D N 0.345 120.832 120.400 0.145 0.000 2.300 236 D HA 0.220 4.864 4.640 0.006 0.000 0.218 236 D C -1.092 175.322 176.300 0.189 0.000 1.326 236 D CA -0.278 53.804 54.000 0.138 0.000 0.942 236 D CB 0.999 41.880 40.800 0.136 0.000 1.495 236 D HN 0.086 nan 8.370 nan 0.000 0.545 237 S N 1.770 117.512 115.700 0.071 0.000 2.457 237 S HA 0.264 4.738 4.470 0.006 0.000 0.237 237 S C 0.035 174.654 174.600 0.031 0.000 1.213 237 S CA -0.993 57.209 58.200 0.004 0.000 1.218 237 S CB -0.332 62.767 63.200 -0.169 0.000 0.922 237 S HN 0.281 nan 8.310 nan 0.000 0.488 238 K N 1.370 121.819 120.400 0.081 0.000 2.466 238 K HA 0.487 4.811 4.320 0.006 0.000 0.278 238 K C 1.363 178.009 176.600 0.077 0.000 1.048 238 K CA 0.671 56.999 56.287 0.070 0.000 1.088 238 K CB -0.909 31.639 32.500 0.079 0.000 0.884 238 K HN 0.521 nan 8.250 nan 0.000 0.478 239 G N 2.266 111.098 108.800 0.054 0.000 2.253 239 G HA2 -0.296 3.668 3.960 0.006 0.000 0.251 239 G HA3 -0.296 3.668 3.960 0.006 0.000 0.251 239 G C 0.086 175.027 174.900 0.069 0.000 0.998 239 G CA 0.037 45.174 45.100 0.062 0.000 0.621 239 G HN 0.617 nan 8.290 nan 0.000 0.524 240 I N 2.096 122.701 120.570 0.058 0.000 2.396 240 I HA 0.254 4.428 4.170 0.006 0.000 0.289 240 I C -0.070 176.066 176.117 0.032 0.000 1.056 240 I CA -0.548 60.793 61.300 0.069 0.000 1.365 240 I CB 1.025 39.026 38.000 0.002 0.000 1.407 240 I HN 0.030 nan 8.210 nan 0.000 0.509 241 D N 7.352 127.805 120.400 0.087 0.000 2.325 241 D HA 0.163 4.807 4.640 0.006 0.000 0.251 241 D C 0.397 176.756 176.300 0.099 0.000 1.196 241 D CA 0.020 54.063 54.000 0.070 0.000 0.866 241 D CB 1.186 42.042 40.800 0.094 0.000 1.101 241 D HN 0.453 nan 8.370 nan 0.000 0.476 242 L N 3.026 124.212 121.223 -0.061 0.000 2.653 242 L HA 0.105 4.449 4.340 0.006 0.000 0.231 242 L C 0.776 177.516 176.870 -0.217 0.000 1.153 242 L CA -0.091 54.564 54.840 -0.308 0.000 0.933 242 L CB 0.058 41.867 42.059 -0.415 0.000 1.175 242 L HN 0.245 nan 8.230 nan 0.000 0.473 243 T N 1.950 116.497 114.554 -0.012 0.000 2.902 243 T HA 0.161 4.515 4.350 0.006 0.000 0.301 243 T C 0.077 174.838 174.700 0.102 0.000 1.012 243 T CA 0.138 62.252 62.100 0.023 0.000 1.151 243 T CB 0.235 69.126 68.868 0.038 0.000 0.946 243 T HN 0.512 nan 8.240 nan 0.000 0.542 244 N N -0.298 118.443 118.700 0.067 0.000 2.732 244 N HA 0.530 5.273 4.740 0.006 0.000 0.259 244 N C -0.258 175.283 175.510 0.052 0.000 1.402 244 N CA -1.011 52.117 53.050 0.131 0.000 0.829 244 N CB 1.440 40.036 38.487 0.182 0.000 1.495 244 N HN 0.290 nan 8.380 nan 0.000 0.511 245 V N -4.258 115.702 119.914 0.075 0.000 3.276 245 V HA 0.399 4.523 4.120 0.006 0.000 0.319 245 V C 0.467 176.673 176.094 0.185 0.000 1.476 245 V CA 0.706 62.960 62.300 -0.075 0.000 1.097 245 V CB -0.266 31.506 31.823 -0.085 0.000 0.988 245 V HN 0.965 nan 8.190 nan 0.000 0.473 246 T N -1.919 112.831 114.554 0.327 0.000 2.975 246 T HA 0.451 4.805 4.350 0.006 0.000 0.261 246 T C 0.369 175.223 174.700 0.258 0.000 0.984 246 T CA 0.132 62.410 62.100 0.296 0.000 0.911 246 T CB -0.043 68.941 68.868 0.193 0.000 1.127 246 T HN 0.351 nan 8.240 nan 0.000 0.514 247 L N 2.192 123.581 121.223 0.277 0.000 2.360 247 L HA 0.448 4.791 4.340 0.006 0.000 0.265 247 L C -2.262 174.478 176.870 -0.217 0.000 1.066 247 L CA -2.227 52.657 54.840 0.075 0.000 0.929 247 L CB 1.449 43.584 42.059 0.126 0.000 1.306 247 L HN -0.100 nan 8.230 nan 0.000 0.434 248 P HA -0.051 nan 4.420 nan 0.000 0.233 248 P C 0.644 177.563 177.300 -0.636 0.000 1.167 248 P CA 0.722 63.137 63.100 -1.141 0.000 0.770 248 P CB 0.362 31.645 31.700 -0.695 0.000 0.837 249 D N -1.493 118.716 120.400 -0.320 0.000 2.398 249 D HA 0.011 4.655 4.640 0.006 0.000 0.210 249 D C 0.269 176.488 176.300 -0.136 0.000 1.094 249 D CA 0.355 54.241 54.000 -0.189 0.000 0.839 249 D CB 0.040 40.760 40.800 -0.133 0.000 0.963 249 D HN 0.120 nan 8.370 nan 0.000 0.506 250 T N -1.344 113.134 114.554 -0.127 0.000 2.900 250 T HA 0.148 4.502 4.350 0.006 0.000 0.307 250 T C -1.604 173.055 174.700 -0.067 0.000 1.065 250 T CA -1.121 60.916 62.100 -0.105 0.000 1.105 250 T CB 1.377 70.180 68.868 -0.107 0.000 0.979 250 T HN -0.214 nan 8.240 nan 0.000 0.544 251 P HA -0.043 nan 4.420 nan 0.000 0.218 251 P C 1.145 178.424 177.300 -0.035 0.000 1.146 251 P CA 1.091 64.152 63.100 -0.066 0.000 0.813 251 P CB -0.106 31.536 31.700 -0.095 0.000 0.778 252 T N -7.096 107.434 114.554 -0.040 0.000 3.132 252 T HA 0.120 4.474 4.350 0.006 0.000 0.274 252 T C 0.252 174.974 174.700 0.036 0.000 1.011 252 T CA -0.555 61.525 62.100 -0.033 0.000 0.899 252 T CB -0.945 67.857 68.868 -0.111 0.000 1.089 252 T HN -0.096 nan 8.240 nan 0.000 0.543 253 Y N 2.786 123.048 120.300 -0.064 0.000 2.903 253 Y HA 0.305 4.859 4.550 0.006 0.000 0.338 253 Y C 0.436 176.324 175.900 -0.020 0.000 1.265 253 Y CA 0.444 58.526 58.100 -0.031 0.000 1.532 253 Y CB 0.297 38.741 38.460 -0.026 0.000 1.293 253 Y HN 0.258 nan 8.280 nan 0.000 0.609 254 S N 5.085 120.519 115.700 -0.443 0.000 2.465 254 S HA 0.195 4.669 4.470 0.006 0.000 0.186 254 S C 0.186 174.548 174.600 -0.396 0.000 0.839 254 S CA -0.731 57.263 58.200 -0.343 0.000 1.037 254 S CB 0.042 63.160 63.200 -0.136 0.000 1.407 254 S HN 0.820 nan 8.310 nan 0.000 0.396 255 K N 1.790 121.873 120.400 -0.527 0.000 2.160 255 K HA -0.070 4.253 4.320 0.006 0.000 0.206 255 K C 2.183 178.679 176.600 -0.173 0.000 1.047 255 K CA 1.735 57.822 56.287 -0.332 0.000 0.930 255 K CB -0.132 32.220 32.500 -0.247 0.000 0.720 255 K HN 0.616 nan 8.250 nan 0.000 0.450 256 A N 1.168 123.903 122.820 -0.142 0.000 2.067 256 A HA -0.037 4.287 4.320 0.006 0.000 0.219 256 A C 2.316 179.852 177.584 -0.081 0.000 1.158 256 A CA 1.469 53.452 52.037 -0.090 0.000 0.661 256 A CB -0.643 18.316 19.000 -0.069 0.000 0.801 256 A HN 0.313 nan 8.150 nan 0.000 0.452 257 A N -0.312 122.456 122.820 -0.087 0.000 1.903 257 A HA -0.225 4.099 4.320 0.006 0.000 0.219 257 A C 2.465 180.010 177.584 -0.066 0.000 1.191 257 A CA 2.364 54.365 52.037 -0.060 0.000 0.638 257 A CB -1.158 17.815 19.000 -0.045 0.000 0.823 257 A HN 0.593 nan 8.150 nan 0.000 0.451 258 S N -0.046 115.610 115.700 -0.073 0.000 2.365 258 S HA -0.256 4.218 4.470 0.006 0.000 0.225 258 S C 1.509 176.052 174.600 -0.094 0.000 1.039 258 S CA 2.159 60.314 58.200 -0.075 0.000 1.033 258 S CB -0.619 62.543 63.200 -0.064 0.000 0.887 258 S HN 0.651 nan 8.310 nan 0.000 0.447 259 D N 0.721 121.073 120.400 -0.081 0.000 2.312 259 D HA 0.172 4.816 4.640 0.006 0.000 0.211 259 D C 1.813 178.065 176.300 -0.079 0.000 0.964 259 D CA 0.865 54.820 54.000 -0.074 0.000 0.877 259 D CB -0.161 40.603 40.800 -0.060 0.000 0.924 259 D HN 0.472 nan 8.370 nan 0.000 0.515 260 A N 0.370 123.140 122.820 -0.083 0.000 2.208 260 A HA 0.056 4.380 4.320 0.006 0.000 0.209 260 A C 0.625 178.143 177.584 -0.110 0.000 1.161 260 A CA 0.046 52.037 52.037 -0.076 0.000 0.782 260 A CB -0.102 18.864 19.000 -0.055 0.000 0.816 260 A HN 0.056 nan 8.150 nan 0.000 0.477 261 I N 1.470 121.934 120.570 -0.176 0.000 2.471 261 I HA 0.205 4.379 4.170 0.006 0.000 0.286 261 I C -2.188 173.805 176.117 -0.205 0.000 1.079 261 I CA -2.838 58.286 61.300 -0.293 0.000 1.398 261 I CB -0.140 37.526 38.000 -0.558 0.000 1.403 261 I HN 0.009 nan 8.210 nan 0.000 0.530 262 P HA 0.123 nan 4.420 nan 0.000 0.269 262 P C -2.440 174.808 177.300 -0.087 0.000 1.211 262 P CA -0.604 62.444 63.100 -0.086 0.000 0.781 262 P CB -0.367 31.308 31.700 -0.042 0.000 0.877 263 P HA 0.120 nan 4.420 nan 0.000 0.272 263 P C -0.723 176.571 177.300 -0.009 0.000 1.230 263 P CA -0.200 62.881 63.100 -0.032 0.000 0.788 263 P CB 0.219 31.909 31.700 -0.017 0.000 0.949 264 A N 2.180 125.001 122.820 0.002 0.000 2.561 264 A HA 0.118 4.442 4.320 0.006 0.000 0.251 264 A C 0.638 178.242 177.584 0.033 0.000 1.062 264 A CA 0.569 52.622 52.037 0.027 0.000 0.761 264 A CB -0.830 18.186 19.000 0.027 0.000 0.986 264 A HN 0.462 nan 8.150 nan 0.000 0.510 265 S N 0.991 116.722 115.700 0.050 0.000 2.585 265 S HA 0.342 4.816 4.470 0.006 0.000 0.273 265 S C 0.544 175.175 174.600 0.051 0.000 1.339 265 S CA -0.268 57.964 58.200 0.053 0.000 1.028 265 S CB 0.389 63.632 63.200 0.071 0.000 0.906 265 S HN 0.547 nan 8.310 nan 0.000 0.528 266 L N 2.768 124.016 121.223 0.042 0.000 3.064 266 L HA 0.338 4.682 4.340 0.006 0.000 0.233 266 L C -0.031 176.863 176.870 0.040 0.000 1.333 266 L CA -0.145 54.717 54.840 0.037 0.000 1.140 266 L CB -0.473 41.602 42.059 0.027 0.000 1.519 266 L HN 0.199 nan 8.230 nan 0.000 0.493 267 K N 1.016 121.448 120.400 0.052 0.000 2.292 267 K HA 0.729 5.053 4.320 0.006 0.000 0.257 267 K C -0.090 176.539 176.600 0.049 0.000 0.940 267 K CA -0.470 55.847 56.287 0.050 0.000 0.811 267 K CB 2.514 35.050 32.500 0.060 0.000 1.120 267 K HN 0.087 nan 8.250 nan 0.000 0.428 268 A N 2.292 125.133 122.820 0.035 0.000 2.366 268 A HA 0.144 4.467 4.320 0.006 0.000 0.249 268 A C -0.391 177.206 177.584 0.022 0.000 1.084 268 A CA -0.292 51.761 52.037 0.028 0.000 0.794 268 A CB -0.042 18.970 19.000 0.021 0.000 1.034 268 A HN 0.652 nan 8.150 nan 0.000 0.491 269 D N 0.982 121.388 120.400 0.010 0.000 2.493 269 D HA 0.378 5.022 4.640 0.006 0.000 0.240 269 D C 0.678 176.975 176.300 -0.005 0.000 1.142 269 D CA 1.202 55.195 54.000 -0.013 0.000 0.872 269 D CB 0.533 41.322 40.800 -0.018 0.000 1.173 269 D HN 0.738 nan 8.370 nan 0.000 0.467 270 A N 4.212 127.025 122.820 -0.011 0.000 2.483 270 A HA 0.338 4.662 4.320 0.006 0.000 0.238 270 A C -1.941 175.649 177.584 0.010 0.000 1.070 270 A CA -0.943 51.098 52.037 0.007 0.000 0.770 270 A CB -0.224 18.785 19.000 0.015 0.000 1.008 270 A HN 0.407 nan 8.150 nan 0.000 0.497 271 P HA 0.280 nan 4.420 nan 0.000 0.272 271 P C -0.722 176.585 177.300 0.012 0.000 1.223 271 P CA 0.236 63.342 63.100 0.009 0.000 0.784 271 P CB 0.551 32.253 31.700 0.004 0.000 0.923 272 I N 0.988 121.553 120.570 -0.008 0.000 2.412 272 I HA 0.204 4.378 4.170 0.006 0.000 0.296 272 I C 0.753 176.811 176.117 -0.098 0.000 0.987 272 I CA -0.784 60.482 61.300 -0.056 0.000 1.180 272 I CB 1.266 39.216 38.000 -0.083 0.000 1.340 272 I HN 0.282 nan 8.210 nan 0.000 0.455 273 D N 4.285 124.602 120.400 -0.138 0.000 2.472 273 D HA -0.042 4.602 4.640 0.006 0.000 0.237 273 D C 1.253 177.486 176.300 -0.111 0.000 1.141 273 D CA 0.129 54.067 54.000 -0.103 0.000 0.875 273 D CB 0.964 41.708 40.800 -0.093 0.000 1.192 273 D HN 0.570 nan 8.370 nan 0.000 0.450 274 K N 0.976 121.338 120.400 -0.064 0.000 2.442 274 K HA -0.142 4.182 4.320 0.006 0.000 0.198 274 K C 1.512 178.086 176.600 -0.043 0.000 1.044 274 K CA 1.161 57.417 56.287 -0.051 0.000 0.948 274 K CB -0.156 32.325 32.500 -0.033 0.000 0.762 274 K HN 0.339 nan 8.250 nan 0.000 0.472 275 S N 1.427 117.102 115.700 -0.043 0.000 2.400 275 S HA -0.112 4.362 4.470 0.006 0.000 0.232 275 S C 1.858 176.464 174.600 0.009 0.000 1.025 275 S CA 0.781 58.977 58.200 -0.007 0.000 0.993 275 S CB -0.373 62.830 63.200 0.005 0.000 0.808 275 S HN 0.243 nan 8.310 nan 0.000 0.478 276 I N 2.864 123.388 120.570 -0.078 0.000 3.001 276 I HA -0.026 4.148 4.170 0.006 0.000 0.268 276 I C 1.456 177.576 176.117 0.005 0.000 1.267 276 I CA 0.415 61.664 61.300 -0.084 0.000 1.472 276 I CB -1.516 36.287 38.000 -0.328 0.000 1.089 276 I HN 0.190 nan 8.210 nan 0.000 0.468 277 D N 1.230 121.624 120.400 -0.010 0.000 2.144 277 D HA -0.162 4.481 4.640 0.006 0.000 0.199 277 D C 1.361 177.664 176.300 0.005 0.000 0.984 277 D CA 0.744 54.732 54.000 -0.020 0.000 0.834 277 D CB -0.126 40.649 40.800 -0.042 0.000 0.955 277 D HN 0.288 nan 8.370 nan 0.000 0.465 278 K N 0.429 120.863 120.400 0.056 0.000 2.530 278 K HA -0.114 4.210 4.320 0.006 0.000 0.280 278 K C -0.524 176.180 176.600 0.174 0.000 1.004 278 K CA -0.075 56.240 56.287 0.046 0.000 1.071 278 K CB 0.361 32.821 32.500 -0.067 0.000 0.876 278 K HN -0.069 nan 8.250 nan 0.000 0.487 279 W N 5.859 127.148 121.300 -0.020 0.000 2.338 279 W HA 0.284 4.949 4.660 0.008 0.000 0.307 279 W C -1.118 175.330 176.519 -0.119 0.000 1.167 279 W CA -1.084 56.270 57.345 0.015 0.000 1.208 279 W CB 0.202 29.690 29.460 0.047 0.000 1.228 279 W HN 0.423 nan 8.180 nan 0.000 0.499 280 F N 5.638 125.701 119.950 0.188 0.000 2.415 280 F HA 0.375 4.905 4.527 0.006 0.000 0.348 280 F C -0.013 175.659 175.800 -0.214 0.000 1.119 280 F CA -0.445 57.599 58.000 0.074 0.000 1.069 280 F CB 0.575 39.619 39.000 0.074 0.000 1.124 280 F HN -0.013 nan 8.300 nan 0.000 0.472 281 F N 0.000 119.993 119.950 0.071 0.000 2.286 281 F HA 0.000 4.531 4.527 0.006 0.000 0.279 281 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 281 F CB 0.000 38.887 39.000 -0.188 0.000 1.145 281 F HN 0.000 nan 8.300 nan 0.000 0.574