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 2ik2_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGENDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FI 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 0.000 174.559 174.700 -0.234 0.000 1.109 1 T CA 0.000 61.984 62.100 -0.193 0.000 1.349 1 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 2 Y N 2.513 122.840 120.300 0.045 0.000 2.304 2 Y HA 0.599 5.149 4.550 -0.000 0.000 0.328 2 Y C 1.486 177.433 175.900 0.078 0.000 1.123 2 Y CA -0.352 57.781 58.100 0.055 0.000 1.218 2 Y CB 1.116 39.605 38.460 0.048 0.000 1.207 2 Y HN 0.815 nan 8.280 nan 0.000 0.495 3 T N -2.020 112.678 114.554 0.240 0.000 2.742 3 T HA 0.781 5.131 4.350 -0.000 0.000 0.282 3 T C -0.299 174.513 174.700 0.186 0.000 1.025 3 T CA -1.004 61.206 62.100 0.184 0.000 1.020 3 T CB 1.573 70.507 68.868 0.109 0.000 1.317 3 T HN 0.526 nan 8.240 nan 0.000 0.538 4 T N -1.262 113.385 114.554 0.155 0.000 2.912 4 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 4 T C -0.659 174.106 174.700 0.108 0.000 1.030 4 T CA -1.048 61.138 62.100 0.143 0.000 1.020 4 T CB 1.839 70.804 68.868 0.163 0.000 1.056 4 T HN 0.917 nan 8.240 nan 0.000 0.480 5 R N 1.515 122.087 120.500 0.121 0.000 2.451 5 R HA 0.387 4.727 4.340 -0.000 0.000 0.307 5 R C -0.950 175.423 176.300 0.122 0.000 0.965 5 R CA -0.531 55.633 56.100 0.106 0.000 0.865 5 R CB 1.442 31.796 30.300 0.090 0.000 1.174 5 R HN 0.850 nan 8.270 nan 0.000 0.455 6 Q N 5.357 125.209 119.800 0.087 0.000 2.271 6 Q HA 0.352 4.691 4.340 -0.000 0.000 0.258 6 Q C -0.862 175.189 176.000 0.084 0.000 0.936 6 Q CA -0.780 55.065 55.803 0.068 0.000 0.909 6 Q CB 1.248 30.050 28.738 0.107 0.000 1.253 6 Q HN 0.512 nan 8.270 nan 0.000 0.440 7 I N 4.037 124.648 120.570 0.069 0.000 2.362 7 I HA 0.532 4.702 4.170 -0.000 0.000 0.289 7 I C 0.818 177.009 176.117 0.125 0.000 0.994 7 I CA 0.483 61.837 61.300 0.091 0.000 1.158 7 I CB 0.234 38.299 38.000 0.108 0.000 1.315 7 I HN 0.948 nan 8.210 nan 0.000 0.451 8 G N 5.206 114.086 108.800 0.133 0.000 2.681 8 G HA2 0.055 4.015 3.960 -0.000 0.000 0.220 8 G HA3 0.055 4.015 3.960 -0.000 0.000 0.220 8 G C -0.442 174.578 174.900 0.201 0.000 1.353 8 G CA -0.261 44.932 45.100 0.155 0.000 0.872 8 G HN 1.018 nan 8.290 nan 0.000 0.557 9 A N -0.146 122.771 122.820 0.161 0.000 2.301 9 A HA 0.714 5.033 4.320 -0.000 0.000 0.312 9 A C 0.604 178.175 177.584 -0.021 0.000 1.182 9 A CA 0.492 52.582 52.037 0.087 0.000 0.826 9 A CB 0.878 19.904 19.000 0.043 0.000 1.134 9 A HN 1.015 nan 8.150 nan 0.000 0.501 10 K N 1.912 122.158 120.400 -0.256 0.000 2.485 10 K HA -0.000 4.320 4.320 -0.000 0.000 0.277 10 K C -0.217 176.153 176.600 -0.383 0.000 0.990 10 K CA 0.571 56.366 56.287 -0.821 0.000 0.994 10 K CB 0.028 32.190 32.500 -0.564 0.000 0.906 10 K HN 0.804 nan 8.250 nan 0.000 0.488 11 N N 0.733 119.208 118.700 -0.375 0.000 2.869 11 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 11 N C -0.917 174.604 175.510 0.019 0.000 1.104 11 N CA 1.409 54.426 53.050 -0.055 0.000 0.760 11 N CB -1.833 36.702 38.487 0.079 0.000 1.108 11 N HN 0.838 nan 8.380 nan 0.000 0.555 12 T N -3.395 111.157 114.554 -0.003 0.000 2.901 12 T HA 0.679 5.028 4.350 -0.000 0.000 0.293 12 T C 1.365 176.118 174.700 0.088 0.000 1.084 12 T CA -0.964 61.172 62.100 0.061 0.000 1.008 12 T CB 1.641 70.551 68.868 0.070 0.000 1.170 12 T HN -0.029 nan 8.240 nan 0.000 0.509 13 L N 0.131 121.399 121.223 0.075 0.000 2.275 13 L HA 0.017 4.357 4.340 -0.000 0.000 0.215 13 L C 2.257 179.176 176.870 0.083 0.000 1.119 13 L CA 1.207 56.087 54.840 0.068 0.000 0.790 13 L CB -0.452 41.638 42.059 0.052 0.000 0.919 13 L HN 0.711 nan 8.230 nan 0.000 0.443 14 E N -1.274 118.985 120.200 0.100 0.000 2.371 14 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 14 E C 0.113 176.795 176.600 0.137 0.000 1.012 14 E CA -0.038 56.422 56.400 0.100 0.000 0.860 14 E CB -0.058 29.696 29.700 0.091 0.000 0.811 14 E HN 0.276 nan 8.360 nan 0.000 0.502 15 Y N 2.292 122.603 120.300 0.019 0.000 2.620 15 Y HA 0.057 4.607 4.550 -0.000 0.000 0.330 15 Y C -0.310 175.588 175.900 -0.003 0.000 1.186 15 Y CA 0.060 58.170 58.100 0.016 0.000 1.467 15 Y CB 0.288 38.754 38.460 0.011 0.000 1.262 15 Y HN -0.263 nan 8.280 nan 0.000 0.550 16 K N 4.824 124.973 120.400 -0.419 0.000 2.523 16 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 16 K C -1.862 174.406 176.600 -0.553 0.000 0.932 16 K CA -1.074 54.926 56.287 -0.479 0.000 0.812 16 K CB 2.494 34.851 32.500 -0.240 0.000 1.326 16 K HN 0.357 nan 8.250 nan 0.000 0.433 17 V N 3.141 122.726 119.914 -0.548 0.000 2.407 17 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 17 V C -1.232 174.703 176.094 -0.266 0.000 1.018 17 V CA -0.857 61.263 62.300 -0.301 0.000 0.842 17 V CB 0.560 32.240 31.823 -0.237 0.000 0.996 17 V HN 0.590 nan 8.190 nan 0.000 0.426 18 Y N 4.154 124.408 120.300 -0.076 0.000 2.310 18 Y HA 0.557 5.107 4.550 -0.000 0.000 0.326 18 Y C 0.562 176.460 175.900 -0.003 0.000 1.151 18 Y CA -0.642 57.438 58.100 -0.034 0.000 1.195 18 Y CB 1.180 39.631 38.460 -0.016 0.000 1.210 18 Y HN 0.442 nan 8.280 nan 0.000 0.483 19 I N 3.058 123.719 120.570 0.151 0.000 2.428 19 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 19 I C -0.241 175.988 176.117 0.186 0.000 1.019 19 I CA -0.286 61.092 61.300 0.131 0.000 1.351 19 I CB 0.866 38.883 38.000 0.029 0.000 1.412 19 I HN 0.587 nan 8.210 nan 0.000 0.513 20 E N 5.647 125.969 120.200 0.202 0.000 2.207 20 E HA 0.427 4.777 4.350 -0.000 0.000 0.270 20 E C -0.853 175.887 176.600 0.234 0.000 0.927 20 E CA -0.997 55.509 56.400 0.177 0.000 0.799 20 E CB 2.620 32.388 29.700 0.114 0.000 1.172 20 E HN 0.372 nan 8.360 nan 0.000 0.404 21 K N 2.183 122.675 120.400 0.152 0.000 2.324 21 K HA 0.146 4.465 4.320 -0.000 0.000 0.253 21 K C -0.992 175.602 176.600 -0.010 0.000 0.932 21 K CA -0.415 55.878 56.287 0.009 0.000 0.799 21 K CB 0.910 33.381 32.500 -0.047 0.000 1.154 21 K HN 0.432 nan 8.250 nan 0.000 0.425 22 D N 3.058 123.431 120.400 -0.044 0.000 2.837 22 D HA -0.188 4.452 4.640 -0.000 0.000 0.230 22 D C 0.582 176.880 176.300 -0.004 0.000 1.152 22 D CA 1.643 55.628 54.000 -0.025 0.000 0.736 22 D CB -1.345 39.442 40.800 -0.023 0.000 1.084 22 D HN 1.100 nan 8.370 nan 0.000 0.429 23 G N -0.463 108.342 108.800 0.009 0.000 2.148 23 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 23 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 23 G C 0.167 175.073 174.900 0.011 0.000 0.981 23 G CA 0.857 45.965 45.100 0.014 0.000 0.670 23 G HN 0.488 nan 8.290 nan 0.000 0.528 24 K N 0.477 120.888 120.400 0.019 0.000 2.397 24 K HA 0.467 4.787 4.320 -0.000 0.000 0.253 24 K C -2.839 173.781 176.600 0.034 0.000 0.932 24 K CA -2.292 54.001 56.287 0.009 0.000 0.795 24 K CB 2.652 35.154 32.500 0.003 0.000 1.159 24 K HN -0.097 nan 8.250 nan 0.000 0.424 25 P HA -0.080 nan 4.420 nan 0.000 0.265 25 P C -0.701 176.650 177.300 0.085 0.000 1.193 25 P CA -0.276 62.852 63.100 0.047 0.000 0.765 25 P CB 0.566 32.223 31.700 -0.073 0.000 0.823 26 V N 0.138 120.136 119.914 0.140 0.000 3.126 26 V HA 0.634 4.754 4.120 -0.000 0.000 0.314 26 V C -0.044 176.142 176.094 0.154 0.000 1.138 26 V CA -1.096 61.293 62.300 0.148 0.000 1.034 26 V CB 1.874 33.804 31.823 0.179 0.000 1.075 26 V HN 0.421 nan 8.190 nan 0.000 0.442 27 S N 1.252 117.042 115.700 0.150 0.000 2.488 27 S HA 0.471 4.941 4.470 -0.000 0.000 0.278 27 S C 1.316 175.957 174.600 0.069 0.000 1.259 27 S CA 0.092 58.367 58.200 0.124 0.000 1.061 27 S CB 0.642 63.937 63.200 0.159 0.000 0.910 27 S HN 1.729 nan 8.310 nan 0.000 0.491 28 A N 5.621 128.454 122.820 0.022 0.000 2.121 28 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 28 A C 1.556 179.124 177.584 -0.026 0.000 1.154 28 A CA 0.813 52.826 52.037 -0.040 0.000 0.679 28 A CB -0.511 18.437 19.000 -0.087 0.000 0.795 28 A HN 0.880 nan 8.150 nan 0.000 0.458 29 F N -0.273 119.522 119.950 -0.258 0.000 2.220 29 F HA 0.119 4.646 4.527 -0.000 0.000 0.290 29 F C 1.967 177.606 175.800 -0.268 0.000 1.080 29 F CA 1.435 59.217 58.000 -0.364 0.000 1.318 29 F CB -0.561 38.057 39.000 -0.636 0.000 1.063 29 F HN 0.438 nan 8.300 nan 0.000 0.498 30 H N -2.204 117.011 119.070 0.242 0.000 2.681 30 H HA 0.140 4.695 4.556 -0.000 0.000 0.268 30 H C 0.901 176.351 175.328 0.203 0.000 0.967 30 H CA 0.596 56.798 56.048 0.257 0.000 1.233 30 H CB 0.531 30.441 29.762 0.247 0.000 1.445 30 H HN 0.065 nan 8.280 nan 0.000 0.494 31 D N 0.516 121.055 120.400 0.233 0.000 2.379 31 D HA 0.114 4.754 4.640 -0.000 0.000 0.208 31 D C 0.143 176.525 176.300 0.137 0.000 1.065 31 D CA 0.276 54.398 54.000 0.204 0.000 0.848 31 D CB 0.937 41.859 40.800 0.203 0.000 0.949 31 D HN 0.314 nan 8.370 nan 0.000 0.509 32 I N 2.792 123.384 120.570 0.036 0.000 2.325 32 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 32 I C -2.293 173.794 176.117 -0.050 0.000 1.019 32 I CA -1.994 59.281 61.300 -0.041 0.000 1.302 32 I CB 1.226 39.093 38.000 -0.223 0.000 1.401 32 I HN -0.404 nan 8.210 nan 0.000 0.485 33 P HA -0.049 nan 4.420 nan 0.000 0.264 33 P C 0.587 177.808 177.300 -0.132 0.000 1.193 33 P CA -0.250 62.838 63.100 -0.020 0.000 0.763 33 P CB 0.693 32.425 31.700 0.053 0.000 0.810 34 L N 4.668 125.735 121.223 -0.260 0.000 2.043 34 L HA -0.116 4.223 4.340 -0.000 0.000 0.212 34 L C 0.174 176.744 176.870 -0.500 0.000 1.075 34 L CA 1.818 56.383 54.840 -0.459 0.000 0.752 34 L CB -1.020 40.575 42.059 -0.773 0.000 0.891 34 L HN 0.265 nan 8.230 nan 0.000 0.432 35 Y N -1.053 119.109 120.300 -0.230 0.000 2.328 35 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 35 Y C 1.134 176.922 175.900 -0.186 0.000 1.008 35 Y CA -0.213 57.708 58.100 -0.298 0.000 1.129 35 Y CB 1.170 39.439 38.460 -0.319 0.000 1.185 35 Y HN 0.041 nan 8.280 nan 0.000 0.476 36 A N 1.544 124.333 122.820 -0.052 0.000 1.970 36 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 36 A C 0.281 177.846 177.584 -0.032 0.000 1.170 36 A CA 1.414 53.439 52.037 -0.019 0.000 0.645 36 A CB 0.085 19.073 19.000 -0.021 0.000 0.816 36 A HN 0.642 nan 8.150 nan 0.000 0.447 37 D N -1.392 118.965 120.400 -0.072 0.000 2.337 37 D HA 0.165 4.805 4.640 -0.000 0.000 0.238 37 D C 0.477 176.671 176.300 -0.176 0.000 1.331 37 D CA -0.385 53.553 54.000 -0.103 0.000 0.967 37 D CB 0.696 41.440 40.800 -0.094 0.000 1.382 37 D HN 0.124 nan 8.370 nan 0.000 0.549 38 K N 0.887 121.143 120.400 -0.241 0.000 2.032 38 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 38 K C 1.374 177.739 176.600 -0.391 0.000 1.048 38 K CA 1.506 57.476 56.287 -0.529 0.000 0.927 38 K CB 0.413 32.560 32.500 -0.589 0.000 0.712 38 K HN 0.210 nan 8.250 nan 0.000 0.441 39 E N 0.482 120.534 120.200 -0.246 0.000 2.160 39 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 39 E C 1.226 177.735 176.600 -0.151 0.000 0.991 39 E CA 1.236 57.530 56.400 -0.177 0.000 0.810 39 E CB -0.353 29.273 29.700 -0.124 0.000 0.742 39 E HN 0.468 nan 8.360 nan 0.000 0.466 40 N N 0.376 118.986 118.700 -0.151 0.000 2.214 40 N HA 0.073 4.813 4.740 -0.000 0.000 0.214 40 N C -0.317 175.105 175.510 -0.148 0.000 1.132 40 N CA -0.006 52.972 53.050 -0.120 0.000 0.856 40 N CB 0.411 38.844 38.487 -0.090 0.000 1.020 40 N HN 0.196 nan 8.380 nan 0.000 0.509 41 N N 1.102 119.666 118.700 -0.226 0.000 2.727 41 N HA -0.165 4.574 4.740 -0.000 0.000 0.249 41 N C -0.807 174.417 175.510 -0.476 0.000 1.048 41 N CA 0.705 53.544 53.050 -0.352 0.000 0.714 41 N CB -0.996 37.408 38.487 -0.138 0.000 0.959 41 N HN 0.283 nan 8.380 nan 0.000 0.544 42 I N 0.890 121.227 120.570 -0.389 0.000 2.325 42 I HA 0.316 4.485 4.170 -0.000 0.000 0.291 42 I C 0.809 176.657 176.117 -0.449 0.000 1.019 42 I CA -0.305 60.816 61.300 -0.298 0.000 1.302 42 I CB -0.160 37.761 38.000 -0.131 0.000 1.401 42 I HN -0.104 nan 8.210 nan 0.000 0.485 43 F N 4.322 124.164 119.950 -0.179 0.000 2.425 43 F HA 0.385 4.912 4.527 -0.000 0.000 0.331 43 F C 0.948 176.627 175.800 -0.202 0.000 1.085 43 F CA -0.702 57.065 58.000 -0.388 0.000 1.028 43 F CB 0.793 39.291 39.000 -0.836 0.000 1.177 43 F HN 0.349 nan 8.300 nan 0.000 0.487 44 N N 3.115 121.796 118.700 -0.031 0.000 2.422 44 N HA 0.203 4.943 4.740 -0.000 0.000 0.264 44 N C -0.708 174.861 175.510 0.100 0.000 1.063 44 N CA -0.124 52.926 53.050 0.000 0.000 0.959 44 N CB 1.264 39.713 38.487 -0.063 0.000 1.087 44 N HN 0.638 nan 8.380 nan 0.000 0.483 45 M N 2.801 122.464 119.600 0.105 0.000 2.238 45 M HA 0.289 4.769 4.480 -0.000 0.000 0.350 45 M C -1.118 175.119 176.300 -0.104 0.000 1.138 45 M CA -0.736 54.598 55.300 0.056 0.000 1.040 45 M CB 0.967 33.555 32.600 -0.021 0.000 1.639 45 M HN 0.018 nan 8.290 nan 0.000 0.451 46 V N 6.130 125.951 119.914 -0.154 0.000 2.385 46 V HA 0.227 4.347 4.120 -0.000 0.000 0.269 46 V C -0.113 175.844 176.094 -0.230 0.000 1.043 46 V CA -0.630 61.549 62.300 -0.202 0.000 0.906 46 V CB 1.025 32.729 31.823 -0.198 0.000 0.995 46 V HN 0.671 nan 8.190 nan 0.000 0.467 47 V N 5.501 125.274 119.914 -0.235 0.000 2.530 47 V HA 0.217 4.337 4.120 -0.000 0.000 0.282 47 V C 0.903 176.888 176.094 -0.182 0.000 1.048 47 V CA 0.009 62.170 62.300 -0.231 0.000 0.997 47 V CB 1.184 32.851 31.823 -0.260 0.000 0.987 47 V HN 0.981 nan 8.190 nan 0.000 0.477 48 E N 3.842 123.947 120.200 -0.158 0.000 2.175 48 E HA 0.325 4.675 4.350 -0.000 0.000 0.195 48 E C -0.126 176.420 176.600 -0.090 0.000 0.934 48 E CA 0.438 56.775 56.400 -0.106 0.000 0.870 48 E CB 0.637 30.289 29.700 -0.079 0.000 0.838 48 E HN 0.569 nan 8.360 nan 0.000 0.474 49 I N 2.322 122.816 120.570 -0.127 0.000 2.468 49 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 49 I C -2.634 173.386 176.117 -0.161 0.000 1.039 49 I CA -2.620 58.561 61.300 -0.199 0.000 1.074 49 I CB 2.137 39.831 38.000 -0.510 0.000 1.228 49 I HN -0.227 nan 8.210 nan 0.000 0.436 50 P HA 0.124 nan 4.420 nan 0.000 0.272 50 P C -0.441 176.793 177.300 -0.110 0.000 1.223 50 P CA -0.489 62.564 63.100 -0.079 0.000 0.784 50 P CB 0.553 32.249 31.700 -0.007 0.000 0.923 51 R N 2.541 122.929 120.500 -0.186 0.000 2.583 51 R HA -0.083 4.256 4.340 -0.000 0.000 0.274 51 R C -0.053 176.136 176.300 -0.185 0.000 0.998 51 R CA 0.405 56.294 56.100 -0.352 0.000 1.081 51 R CB -0.225 29.664 30.300 -0.685 0.000 0.940 51 R HN 0.550 nan 8.270 nan 0.000 0.413 52 W N 0.616 121.853 121.300 -0.105 0.000 3.105 52 W HA -0.248 4.412 4.660 0.001 0.000 0.308 52 W C 0.074 176.380 176.519 -0.356 0.000 1.182 52 W CA 1.032 58.201 57.345 -0.293 0.000 0.612 52 W CB -2.815 26.501 29.460 -0.239 0.000 2.238 52 W HN 0.707 nan 8.180 nan 0.000 1.307 53 T N -2.611 111.972 114.554 0.048 0.000 2.937 53 T HA 0.685 5.034 4.350 -0.000 0.000 0.283 53 T C 0.839 175.667 174.700 0.214 0.000 1.012 53 T CA 0.258 62.408 62.100 0.083 0.000 0.997 53 T CB 2.160 71.072 68.868 0.073 0.000 1.136 53 T HN -0.082 nan 8.240 nan 0.000 0.551 54 N N -0.368 118.491 118.700 0.265 0.000 2.474 54 N HA 0.358 5.098 4.740 -0.000 0.000 0.224 54 N C 0.455 176.206 175.510 0.403 0.000 1.092 54 N CA 0.009 53.296 53.050 0.395 0.000 0.844 54 N CB 0.234 38.957 38.487 0.394 0.000 1.381 54 N HN 0.911 nan 8.380 nan 0.000 0.458 55 A N 1.402 124.413 122.820 0.319 0.000 2.566 55 A HA 0.003 4.323 4.320 -0.000 0.000 0.245 55 A C 0.378 177.932 177.584 -0.050 0.000 1.056 55 A CA 0.385 52.409 52.037 -0.022 0.000 0.757 55 A CB 0.096 19.060 19.000 -0.059 0.000 0.979 55 A HN -0.007 nan 8.150 nan 0.000 0.508 56 K N 4.099 124.437 120.400 -0.104 0.000 2.142 56 K HA 0.251 4.571 4.320 -0.000 0.000 0.250 56 K C -0.754 175.817 176.600 -0.048 0.000 1.148 56 K CA 0.222 56.501 56.287 -0.012 0.000 1.040 56 K CB -0.607 31.925 32.500 0.054 0.000 1.569 56 K HN 0.684 nan 8.250 nan 0.000 0.361 57 L N 2.682 123.873 121.223 -0.053 0.000 2.326 57 L HA 0.348 4.687 4.340 -0.000 0.000 0.278 57 L C 0.361 177.213 176.870 -0.031 0.000 1.092 57 L CA -0.213 54.615 54.840 -0.021 0.000 0.810 57 L CB 0.855 42.929 42.059 0.025 0.000 1.153 57 L HN 0.305 nan 8.230 nan 0.000 0.439 58 E N 3.028 123.204 120.200 -0.040 0.000 2.331 58 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 58 E C -0.962 175.577 176.600 -0.101 0.000 0.895 58 E CA -0.873 55.495 56.400 -0.053 0.000 0.753 58 E CB 2.847 32.531 29.700 -0.026 0.000 1.216 58 E HN 0.427 nan 8.360 nan 0.000 0.434 59 I N 1.933 122.419 120.570 -0.141 0.000 2.906 59 I HA -0.092 4.077 4.170 -0.000 0.000 0.302 59 I C 0.199 176.227 176.117 -0.148 0.000 1.220 59 I CA 1.108 62.301 61.300 -0.178 0.000 1.441 59 I CB 0.045 37.889 38.000 -0.260 0.000 1.336 59 I HN 0.385 nan 8.210 nan 0.000 0.565 60 T N 7.370 121.852 114.554 -0.120 0.000 2.781 60 T HA 0.179 4.528 4.350 -0.000 0.000 0.305 60 T C 1.011 175.707 174.700 -0.007 0.000 1.001 60 T CA -0.681 61.380 62.100 -0.065 0.000 0.950 60 T CB 0.938 69.761 68.868 -0.075 0.000 0.955 60 T HN 0.515 nan 8.240 nan 0.000 0.471 61 K N 1.839 122.257 120.400 0.031 0.000 2.147 61 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 61 K C 1.282 177.975 176.600 0.156 0.000 1.049 61 K CA 1.217 57.600 56.287 0.160 0.000 0.936 61 K CB 0.191 32.807 32.500 0.194 0.000 0.722 61 K HN 0.443 nan 8.250 nan 0.000 0.446 62 E N 0.507 120.762 120.200 0.092 0.000 2.479 62 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 62 E C -0.325 176.313 176.600 0.063 0.000 1.049 62 E CA 0.152 56.599 56.400 0.078 0.000 0.870 62 E CB 0.434 30.171 29.700 0.062 0.000 0.944 62 E HN 0.144 nan 8.360 nan 0.000 0.492 63 E N 0.134 120.368 120.200 0.057 0.000 2.195 63 E HA 0.223 4.573 4.350 -0.000 0.000 0.271 63 E C -0.834 175.812 176.600 0.077 0.000 0.923 63 E CA -0.675 55.755 56.400 0.050 0.000 0.790 63 E CB 0.991 30.698 29.700 0.012 0.000 1.155 63 E HN -0.195 nan 8.360 nan 0.000 0.402 64 T N 5.646 120.258 114.554 0.096 0.000 2.829 64 T HA 0.132 4.482 4.350 -0.000 0.000 0.293 64 T C 0.777 175.581 174.700 0.173 0.000 0.970 64 T CA 0.402 62.572 62.100 0.117 0.000 1.168 64 T CB -0.150 68.775 68.868 0.095 0.000 0.911 64 T HN 0.669 nan 8.240 nan 0.000 0.535 65 L N 1.825 123.144 121.223 0.160 0.000 4.937 65 L HA -0.276 4.063 4.340 -0.000 0.000 0.422 65 L C 0.434 177.370 176.870 0.109 0.000 1.059 65 L CA 0.165 55.112 54.840 0.178 0.000 1.111 65 L CB -1.723 40.489 42.059 0.254 0.000 2.033 65 L HN 0.899 nan 8.230 nan 0.000 0.708 66 N N -1.791 116.940 118.700 0.052 0.000 2.714 66 N HA -0.114 4.625 4.740 -0.000 0.000 0.253 66 N C -1.879 173.542 175.510 -0.148 0.000 1.024 66 N CA 0.990 54.026 53.050 -0.023 0.000 0.726 66 N CB -1.013 37.495 38.487 0.034 0.000 0.908 66 N HN 0.437 nan 8.380 nan 0.000 0.542 67 P HA 0.122 nan 4.420 nan 0.000 0.270 67 P C 0.643 177.732 177.300 -0.353 0.000 1.223 67 P CA -0.134 62.629 63.100 -0.561 0.000 0.785 67 P CB 0.839 31.782 31.700 -1.261 0.000 0.923 68 I N 2.325 122.700 120.570 -0.325 0.000 2.452 68 I HA 0.211 4.380 4.170 -0.000 0.000 0.287 68 I C 0.692 176.653 176.117 -0.260 0.000 1.079 68 I CA 0.128 61.286 61.300 -0.236 0.000 1.387 68 I CB -0.104 37.785 38.000 -0.185 0.000 1.404 68 I HN 0.154 nan 8.210 nan 0.000 0.522 69 I N 5.474 125.949 120.570 -0.159 0.000 2.769 69 I HA 0.231 4.401 4.170 -0.000 0.000 0.298 69 I C -0.215 175.890 176.117 -0.021 0.000 1.128 69 I CA -0.802 60.437 61.300 -0.101 0.000 1.031 69 I CB 2.222 40.164 38.000 -0.097 0.000 1.235 69 I HN 0.528 nan 8.210 nan 0.000 0.423 70 Q N 3.132 122.958 119.800 0.043 0.000 2.313 70 Q HA 0.039 4.379 4.340 -0.000 0.000 0.266 70 Q C -0.652 175.325 176.000 -0.038 0.000 0.989 70 Q CA -0.128 55.670 55.803 -0.008 0.000 0.890 70 Q CB 0.855 29.566 28.738 -0.045 0.000 1.200 70 Q HN 0.428 nan 8.270 nan 0.000 0.396 71 D N 1.584 121.954 120.400 -0.050 0.000 2.368 71 D HA 0.129 4.768 4.640 -0.000 0.000 0.240 71 D C -0.777 175.495 176.300 -0.046 0.000 1.169 71 D CA 0.302 54.283 54.000 -0.032 0.000 0.906 71 D CB 0.849 41.642 40.800 -0.011 0.000 1.187 71 D HN 0.589 nan 8.370 nan 0.000 0.435 72 T N -1.697 112.845 114.554 -0.021 0.000 2.916 72 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 72 T C -0.567 174.132 174.700 -0.001 0.000 1.055 72 T CA -1.044 61.048 62.100 -0.014 0.000 1.009 72 T CB 1.428 70.295 68.868 -0.001 0.000 1.118 72 T HN 0.394 nan 8.240 nan 0.000 0.497 73 K N 0.960 121.364 120.400 0.006 0.000 2.535 73 K HA 0.586 4.906 4.320 -0.000 0.000 0.253 73 K C 0.132 176.740 176.600 0.014 0.000 0.953 73 K CA -1.014 55.278 56.287 0.008 0.000 0.863 73 K CB 0.111 32.615 32.500 0.008 0.000 1.111 73 K HN 0.868 nan 8.250 nan 0.000 0.431 74 K N 0.857 121.265 120.400 0.012 0.000 3.156 74 K HA -0.255 4.065 4.320 -0.000 0.000 0.266 74 K C 1.055 177.667 176.600 0.020 0.000 0.966 74 K CA 1.002 57.297 56.287 0.015 0.000 0.719 74 K CB -1.861 30.647 32.500 0.014 0.000 1.333 74 K HN 2.010 nan 8.250 nan 0.000 0.468 75 G N -0.615 108.197 108.800 0.020 0.000 2.179 75 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 75 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 75 G C -0.081 174.836 174.900 0.029 0.000 0.977 75 G CA 0.655 45.769 45.100 0.023 0.000 0.641 75 G HN 0.235 nan 8.290 nan 0.000 0.533 76 K N 0.343 120.763 120.400 0.033 0.000 2.164 76 K HA 0.563 4.883 4.320 -0.000 0.000 0.258 76 K C 0.874 177.497 176.600 0.039 0.000 0.951 76 K CA -0.915 55.402 56.287 0.049 0.000 0.844 76 K CB 1.741 34.279 32.500 0.065 0.000 1.099 76 K HN 0.233 nan 8.250 nan 0.000 0.435 77 L N 2.431 123.680 121.223 0.044 0.000 2.615 77 L HA -0.014 4.326 4.340 -0.000 0.000 0.284 77 L C 1.034 177.860 176.870 -0.073 0.000 1.237 77 L CA 0.417 55.227 54.840 -0.050 0.000 0.905 77 L CB -0.117 41.919 42.059 -0.037 0.000 1.149 77 L HN 0.358 nan 8.230 nan 0.000 0.499 78 R N 3.416 123.800 120.500 -0.193 0.000 2.254 78 R HA 0.468 4.808 4.340 -0.000 0.000 0.318 78 R C -1.414 174.710 176.300 -0.294 0.000 1.031 78 R CA -0.372 55.658 56.100 -0.117 0.000 0.905 78 R CB 0.559 30.823 30.300 -0.059 0.000 1.050 78 R HN 0.318 nan 8.270 nan 0.000 0.456 79 F N 3.467 123.458 119.950 0.068 0.000 2.529 79 F HA 0.309 4.836 4.527 0.000 0.000 0.320 79 F C -0.066 175.791 175.800 0.095 0.000 1.118 79 F CA -0.981 57.077 58.000 0.096 0.000 0.915 79 F CB 1.904 40.956 39.000 0.087 0.000 1.161 79 F HN 0.105 nan 8.300 nan 0.000 0.445 80 V N 4.644 124.748 119.914 0.318 0.000 2.637 80 V HA 0.251 4.371 4.120 -0.000 0.000 0.296 80 V C 0.429 176.627 176.094 0.173 0.000 1.046 80 V CA -0.652 61.768 62.300 0.201 0.000 1.066 80 V CB 0.368 32.330 31.823 0.233 0.000 0.968 80 V HN 0.557 nan 8.190 nan 0.000 0.483 81 R N 3.040 123.562 120.500 0.038 0.000 2.528 81 R HA 0.313 4.653 4.340 -0.000 0.000 0.271 81 R C -0.175 176.213 176.300 0.146 0.000 1.056 81 R CA -0.747 55.400 56.100 0.079 0.000 1.117 81 R CB 0.148 30.355 30.300 -0.155 0.000 1.085 81 R HN 0.602 nan 8.270 nan 0.000 0.530 82 N N 0.760 119.648 118.700 0.314 0.000 2.420 82 N HA 0.049 4.789 4.740 -0.000 0.000 0.262 82 N C -0.635 175.179 175.510 0.506 0.000 1.144 82 N CA 0.169 53.457 53.050 0.396 0.000 0.952 82 N CB 0.476 39.142 38.487 0.298 0.000 1.081 82 N HN 0.350 nan 8.380 nan 0.000 0.480 83 C N 3.879 123.389 119.300 0.351 0.000 2.239 83 C HA 0.260 4.720 4.460 -0.000 0.000 0.323 83 C C 0.675 175.767 174.990 0.170 0.000 1.205 83 C CA -1.182 57.958 59.018 0.203 0.000 1.584 83 C CB -1.551 26.188 27.740 -0.002 0.000 2.201 83 C HN 0.632 nan 8.230 nan 0.000 0.475 84 F N 7.331 127.037 119.950 -0.405 0.000 2.623 84 F HA 0.171 4.697 4.527 -0.001 0.000 0.386 84 F C -1.029 174.454 175.800 -0.528 0.000 1.068 84 F CA -1.004 56.416 58.000 -0.966 0.000 1.265 84 F CB 0.832 38.671 39.000 -1.935 0.000 1.026 84 F HN 0.473 nan 8.300 nan 0.000 0.568 85 P HA 0.076 nan 4.420 nan 0.000 0.258 85 P C -0.994 176.045 177.300 -0.435 0.000 1.416 85 P CA 0.155 62.304 63.100 -1.585 0.000 0.927 85 P CB -0.270 30.513 31.700 -1.528 0.000 1.444 86 H N -0.384 118.799 119.070 0.189 0.000 2.505 86 H HA 0.302 4.858 4.556 -0.000 0.000 0.351 86 H C 0.115 175.743 175.328 0.502 0.000 1.151 86 H CA -0.182 56.084 56.048 0.363 0.000 1.339 86 H CB 0.691 30.684 29.762 0.385 0.000 1.483 86 H HN 0.101 nan 8.280 nan 0.000 0.558 87 H N 1.551 120.851 119.070 0.384 0.000 2.718 87 H HA 0.347 4.903 4.556 -0.000 0.000 0.295 87 H C 0.634 176.183 175.328 0.370 0.000 1.051 87 H CA -0.170 55.999 56.048 0.202 0.000 1.260 87 H CB -0.053 29.675 29.762 -0.056 0.000 1.403 87 H HN 1.021 nan 8.280 nan 0.000 0.488 88 G N 3.122 112.154 108.800 0.387 0.000 2.564 88 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.273 88 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.273 88 G C -0.827 174.302 174.900 0.381 0.000 1.242 88 G CA 0.107 45.396 45.100 0.315 0.000 0.951 88 G HN 0.622 nan 8.290 nan 0.000 0.564 89 Y N 0.807 121.167 120.300 0.101 0.000 2.425 89 Y HA 0.396 4.946 4.550 -0.001 0.000 0.331 89 Y C 1.904 177.519 175.900 -0.476 0.000 1.157 89 Y CA 0.591 58.485 58.100 -0.343 0.000 1.372 89 Y CB 0.714 38.959 38.460 -0.358 0.000 1.253 89 Y HN 0.619 nan 8.280 nan 0.000 0.536 90 I N -0.865 119.214 120.570 -0.817 0.000 3.875 90 I HA 0.298 4.468 4.170 -0.000 0.000 0.329 90 I C -0.549 174.999 176.117 -0.949 0.000 1.295 90 I CA -0.053 60.806 61.300 -0.736 0.000 1.129 90 I CB -0.223 37.386 38.000 -0.651 0.000 1.008 90 I HN 0.477 nan 8.210 nan 0.000 0.413 91 H N -0.387 118.453 119.070 -0.383 0.000 2.865 91 H HA 0.485 5.041 4.556 -0.000 0.000 0.372 91 H C -0.597 174.596 175.328 -0.225 0.000 1.173 91 H CA -1.076 54.806 56.048 -0.276 0.000 1.147 91 H CB 0.506 30.167 29.762 -0.170 0.000 1.805 91 H HN -0.033 nan 8.280 nan 0.000 0.553 92 N N 1.310 119.955 118.700 -0.092 0.000 2.452 92 N HA 0.006 4.745 4.740 -0.000 0.000 0.266 92 N C -1.161 174.310 175.510 -0.064 0.000 1.175 92 N CA 0.259 53.245 53.050 -0.108 0.000 0.945 92 N CB 0.424 38.827 38.487 -0.141 0.000 1.063 92 N HN 0.500 nan 8.380 nan 0.000 0.472 93 Y N 1.136 121.306 120.300 -0.216 0.000 2.350 93 Y HA 0.614 5.163 4.550 -0.000 0.000 0.338 93 Y C 0.375 176.126 175.900 -0.248 0.000 0.961 93 Y CA -0.320 57.649 58.100 -0.219 0.000 1.100 93 Y CB 1.027 39.343 38.460 -0.241 0.000 1.179 93 Y HN 0.587 nan 8.280 nan 0.000 0.454 94 G N 2.354 110.707 108.800 -0.746 0.000 2.726 94 G HA2 0.719 4.679 3.960 -0.000 0.000 0.198 94 G HA3 0.719 4.679 3.960 -0.000 0.000 0.198 94 G C -1.850 172.658 174.900 -0.654 0.000 1.195 94 G CA -0.280 44.490 45.100 -0.550 0.000 0.951 94 G HN 1.040 nan 8.290 nan 0.000 0.532 95 A N -1.365 121.161 122.820 -0.491 0.000 2.609 95 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 95 A C -1.984 175.371 177.584 -0.382 0.000 1.096 95 A CA -0.584 51.172 52.037 -0.468 0.000 0.684 95 A CB 1.202 20.005 19.000 -0.328 0.000 1.282 95 A HN 0.685 nan 8.150 nan 0.000 0.412 96 F N 1.849 121.635 119.950 -0.274 0.000 2.411 96 F HA 0.484 5.011 4.527 -0.000 0.000 0.350 96 F C -1.720 173.942 175.800 -0.230 0.000 1.114 96 F CA -2.483 55.355 58.000 -0.269 0.000 1.135 96 F CB 1.075 39.877 39.000 -0.330 0.000 1.120 96 F HN 0.278 nan 8.300 nan 0.000 0.495 97 P HA 0.016 nan 4.420 nan 0.000 0.272 97 P C -0.800 176.352 177.300 -0.247 0.000 1.240 97 P CA -0.019 63.018 63.100 -0.107 0.000 0.791 97 P CB 0.603 32.224 31.700 -0.133 0.000 0.978 98 Q N -2.511 116.981 119.800 -0.512 0.000 2.475 98 Q HA -0.151 4.189 4.340 -0.000 0.000 0.280 98 Q C -0.083 175.612 176.000 -0.509 0.000 1.234 98 Q CA 0.995 55.924 55.803 -1.457 0.000 0.873 98 Q CB -2.609 25.323 28.738 -1.345 0.000 1.256 98 Q HN 0.794 nan 8.270 nan 0.000 0.475 99 T N -3.711 110.831 114.554 -0.021 0.000 2.896 99 T HA 0.724 5.073 4.350 -0.000 0.000 0.297 99 T C -1.446 173.625 174.700 0.619 0.000 1.108 99 T CA -0.808 61.491 62.100 0.331 0.000 1.004 99 T CB 2.355 71.353 68.868 0.216 0.000 1.159 99 T HN 0.308 nan 8.240 nan 0.000 0.499 100 W N 1.197 122.715 121.300 0.362 0.000 3.405 100 W HA 0.424 5.084 4.660 -0.000 0.000 0.329 100 W C -1.350 175.331 176.519 0.269 0.000 1.142 100 W CA -0.911 56.646 57.345 0.354 0.000 1.235 100 W CB 1.594 31.303 29.460 0.416 0.000 1.341 100 W HN 0.758 nan 8.180 nan 0.000 0.481 101 E N 3.753 124.012 120.200 0.098 0.000 1.941 101 E HA 0.001 4.350 4.350 -0.000 0.000 0.275 101 E C -0.335 176.014 176.600 -0.419 0.000 1.113 101 E CA -0.086 56.294 56.400 -0.034 0.000 0.878 101 E CB 0.745 30.431 29.700 -0.024 0.000 1.070 101 E HN 0.254 nan 8.360 nan 0.000 0.399 102 D N 4.741 124.949 120.400 -0.320 0.000 2.426 102 D HA -0.027 4.613 4.640 -0.000 0.000 0.261 102 D C -1.493 174.591 176.300 -0.360 0.000 1.245 102 D CA -1.485 52.141 54.000 -0.623 0.000 0.917 102 D CB 1.005 41.672 40.800 -0.222 0.000 1.123 102 D HN 0.170 nan 8.370 nan 0.000 0.508 103 P HA 0.006 nan 4.420 nan 0.000 0.241 103 P C 0.401 177.635 177.300 -0.110 0.000 1.191 103 P CA 0.267 63.242 63.100 -0.209 0.000 0.771 103 P CB 0.480 32.092 31.700 -0.147 0.000 0.929 104 N N 0.102 118.716 118.700 -0.143 0.000 2.336 104 N HA 0.071 4.811 4.740 -0.000 0.000 0.189 104 N C 0.559 176.044 175.510 -0.042 0.000 1.113 104 N CA 0.295 53.313 53.050 -0.053 0.000 0.858 104 N CB 0.865 39.343 38.487 -0.015 0.000 0.970 104 N HN 0.181 nan 8.380 nan 0.000 0.471 105 V N -3.193 116.688 119.914 -0.055 0.000 3.078 105 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 105 V C -0.023 176.062 176.094 -0.015 0.000 1.138 105 V CA -1.077 61.180 62.300 -0.072 0.000 1.007 105 V CB 1.923 33.648 31.823 -0.162 0.000 1.045 105 V HN -0.104 nan 8.190 nan 0.000 0.432 106 S N 0.870 116.562 115.700 -0.013 0.000 2.537 106 S HA 0.572 5.042 4.470 -0.000 0.000 0.275 106 S C -0.594 174.027 174.600 0.035 0.000 1.272 106 S CA -0.254 57.987 58.200 0.067 0.000 1.050 106 S CB -0.063 63.155 63.200 0.030 0.000 0.961 106 S HN 0.921 nan 8.310 nan 0.000 0.496 107 H N 4.994 124.073 119.070 0.014 0.000 2.517 107 H HA 0.317 4.873 4.556 -0.000 0.000 0.317 107 H C -1.439 173.933 175.328 0.074 0.000 1.080 107 H CA -1.736 54.355 56.048 0.072 0.000 1.301 107 H CB 1.215 31.047 29.762 0.116 0.000 1.425 107 H HN 0.447 nan 8.280 nan 0.000 0.471 108 P HA -0.115 nan 4.420 nan 0.000 0.223 108 P C 0.461 177.863 177.300 0.169 0.000 1.151 108 P CA 0.925 64.105 63.100 0.133 0.000 0.787 108 P CB 0.617 32.385 31.700 0.112 0.000 0.788 109 E N -0.212 120.150 120.200 0.270 0.000 2.152 109 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 109 E C 1.798 178.402 176.600 0.006 0.000 0.983 109 E CA 1.870 58.461 56.400 0.318 0.000 0.818 109 E CB -0.735 29.384 29.700 0.698 0.000 0.758 109 E HN 0.406 nan 8.360 nan 0.000 0.467 110 T N -3.006 111.518 114.554 -0.050 0.000 2.975 110 T HA 0.145 4.495 4.350 -0.000 0.000 0.257 110 T C 0.260 174.891 174.700 -0.115 0.000 1.003 110 T CA -0.509 61.471 62.100 -0.201 0.000 0.932 110 T CB 0.264 68.945 68.868 -0.310 0.000 1.087 110 T HN -0.157 nan 8.240 nan 0.000 0.512 111 K N 1.130 121.514 120.400 -0.028 0.000 3.077 111 K HA -0.101 4.219 4.320 -0.000 0.000 0.264 111 K C -0.020 176.564 176.600 -0.026 0.000 1.008 111 K CA 0.872 57.151 56.287 -0.012 0.000 0.740 111 K CB -2.667 29.818 32.500 -0.025 0.000 1.273 111 K HN 0.873 nan 8.250 nan 0.000 0.477 112 A N -0.579 122.229 122.820 -0.019 0.000 2.572 112 A HA 0.671 4.991 4.320 -0.000 0.000 0.295 112 A C 0.284 177.878 177.584 0.016 0.000 1.072 112 A CA -0.376 51.638 52.037 -0.039 0.000 0.691 112 A CB 1.563 20.496 19.000 -0.113 0.000 1.291 112 A HN 0.435 nan 8.150 nan 0.000 0.404 113 V N 0.093 120.011 119.914 0.007 0.000 3.287 113 V HA 0.598 4.717 4.120 -0.000 0.000 0.306 113 V C 0.901 176.953 176.094 -0.070 0.000 1.103 113 V CA 0.131 62.456 62.300 0.043 0.000 1.159 113 V CB 0.107 31.930 31.823 0.000 0.000 1.036 113 V HN 1.552 nan 8.190 nan 0.000 0.487 114 G N 0.320 109.088 108.800 -0.054 0.000 2.503 114 G HA2 0.283 4.242 3.960 -0.000 0.000 0.257 114 G HA3 0.283 4.242 3.960 -0.000 0.000 0.257 114 G C 0.384 175.185 174.900 -0.166 0.000 1.214 114 G CA 0.005 44.961 45.100 -0.241 0.000 0.839 114 G HN 1.035 nan 8.290 nan 0.000 0.559 115 E N 0.449 120.554 120.200 -0.159 0.000 2.478 115 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 115 E C 0.674 177.265 176.600 -0.015 0.000 1.046 115 E CA 0.255 56.608 56.400 -0.079 0.000 0.870 115 E CB -0.263 29.399 29.700 -0.065 0.000 0.818 115 E HN 0.726 nan 8.360 nan 0.000 0.527 116 N N 1.082 119.758 118.700 -0.040 0.000 2.688 116 N HA -0.142 4.598 4.740 -0.000 0.000 0.261 116 N C -1.749 173.936 175.510 0.292 0.000 1.116 116 N CA 0.514 53.666 53.050 0.171 0.000 0.689 116 N CB -0.398 38.224 38.487 0.225 0.000 0.882 116 N HN 0.155 nan 8.380 nan 0.000 0.554 117 D N -0.449 120.151 120.400 0.334 0.000 2.798 117 D HA 0.276 4.916 4.640 -0.000 0.000 0.265 117 D C -2.743 173.729 176.300 0.286 0.000 1.223 117 D CA -0.610 53.535 54.000 0.242 0.000 0.743 117 D CB 1.432 42.276 40.800 0.073 0.000 1.276 117 D HN -0.011 nan 8.370 nan 0.000 0.421 118 P HA 0.171 nan 4.420 nan 0.000 0.268 118 P C 0.167 177.474 177.300 0.013 0.000 1.208 118 P CA -0.270 62.861 63.100 0.051 0.000 0.777 118 P CB 0.602 32.176 31.700 -0.209 0.000 0.875 119 I N 1.995 122.583 120.570 0.031 0.000 2.648 119 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 119 I C 0.195 176.178 176.117 -0.223 0.000 1.153 119 I CA 0.136 61.414 61.300 -0.036 0.000 1.426 119 I CB 0.248 38.251 38.000 0.005 0.000 1.381 119 I HN 0.227 nan 8.210 nan 0.000 0.571 120 D N 6.727 126.982 120.400 -0.241 0.000 2.304 120 D HA 0.328 4.968 4.640 -0.000 0.000 0.247 120 D C -0.633 175.313 176.300 -0.590 0.000 1.089 120 D CA 0.001 53.743 54.000 -0.430 0.000 0.910 120 D CB 1.865 42.480 40.800 -0.308 0.000 1.199 120 D HN 0.154 nan 8.370 nan 0.000 0.426 121 V N 2.300 121.737 119.914 -0.794 0.000 2.638 121 V HA 0.322 4.441 4.120 -0.000 0.000 0.306 121 V C -0.100 175.597 176.094 -0.661 0.000 1.052 121 V CA -0.834 60.998 62.300 -0.780 0.000 0.885 121 V CB 1.861 33.065 31.823 -1.032 0.000 0.999 121 V HN 0.309 nan 8.190 nan 0.000 0.424 122 L N 4.036 124.964 121.223 -0.492 0.000 2.276 122 L HA 0.596 4.936 4.340 -0.000 0.000 0.286 122 L C 0.038 176.721 176.870 -0.313 0.000 1.024 122 L CA -0.225 54.370 54.840 -0.408 0.000 0.826 122 L CB 1.346 43.038 42.059 -0.613 0.000 1.211 122 L HN 0.596 nan 8.230 nan 0.000 0.422 123 E N 4.768 124.836 120.200 -0.220 0.000 2.133 123 E HA 0.219 4.569 4.350 -0.000 0.000 0.274 123 E C 0.236 176.751 176.600 -0.142 0.000 0.930 123 E CA -0.427 55.866 56.400 -0.179 0.000 0.770 123 E CB 1.998 31.599 29.700 -0.164 0.000 1.104 123 E HN 0.721 nan 8.360 nan 0.000 0.403 124 I N 1.435 121.896 120.570 -0.182 0.000 3.928 124 I HA 0.414 4.584 4.170 -0.000 0.000 0.335 124 I C 0.822 176.846 176.117 -0.154 0.000 1.325 124 I CA -0.586 60.576 61.300 -0.229 0.000 1.107 124 I CB 0.446 38.154 38.000 -0.486 0.000 1.014 124 I HN 0.294 nan 8.210 nan 0.000 0.400 125 G N 1.994 110.756 108.800 -0.063 0.000 2.684 125 G HA2 0.088 4.048 3.960 -0.000 0.000 0.255 125 G HA3 0.088 4.048 3.960 -0.000 0.000 0.255 125 G C 0.787 175.725 174.900 0.064 0.000 1.219 125 G CA 0.248 45.382 45.100 0.057 0.000 0.901 125 G HN 0.618 nan 8.290 nan 0.000 0.548 126 E N -1.143 119.116 120.200 0.099 0.000 2.150 126 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 126 E C 0.606 177.224 176.600 0.030 0.000 0.985 126 E CA 0.929 57.376 56.400 0.077 0.000 0.814 126 E CB -0.239 29.512 29.700 0.085 0.000 0.752 126 E HN 0.242 nan 8.360 nan 0.000 0.466 127 T N 2.063 116.630 114.554 0.022 0.000 2.832 127 T HA 0.308 4.658 4.350 -0.000 0.000 0.296 127 T C 0.290 174.981 174.700 -0.014 0.000 0.968 127 T CA -0.473 61.641 62.100 0.023 0.000 1.107 127 T CB 0.821 69.711 68.868 0.037 0.000 0.916 127 T HN 0.093 nan 8.240 nan 0.000 0.517 128 I N 3.121 123.689 120.570 -0.003 0.000 2.598 128 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 128 I C 1.088 177.217 176.117 0.020 0.000 1.140 128 I CA -0.350 60.935 61.300 -0.026 0.000 1.420 128 I CB 0.374 38.388 38.000 0.024 0.000 1.387 128 I HN 0.674 nan 8.210 nan 0.000 0.553 129 A N 7.072 129.876 122.820 -0.026 0.000 2.249 129 A HA 0.575 4.895 4.320 -0.000 0.000 0.281 129 A C -0.711 176.907 177.584 0.057 0.000 1.127 129 A CA -0.119 51.895 52.037 -0.037 0.000 0.833 129 A CB 0.438 19.353 19.000 -0.141 0.000 1.140 129 A HN 0.696 nan 8.150 nan 0.000 0.502 130 Y N -2.826 117.467 120.300 -0.012 0.000 2.536 130 Y HA 0.657 5.206 4.550 -0.000 0.000 0.347 130 Y C 0.035 175.932 175.900 -0.004 0.000 1.000 130 Y CA -1.024 57.078 58.100 0.003 0.000 1.051 130 Y CB 0.380 38.853 38.460 0.022 0.000 1.259 130 Y HN 0.442 nan 8.280 nan 0.000 0.468 131 T N 2.571 117.229 114.554 0.173 0.000 2.867 131 T HA 0.372 4.722 4.350 -0.000 0.000 0.297 131 T C 1.126 175.889 174.700 0.106 0.000 0.989 131 T CA 1.591 63.744 62.100 0.088 0.000 1.159 131 T CB -0.006 68.954 68.868 0.152 0.000 0.928 131 T HN 1.472 nan 8.240 nan 0.000 0.538 132 G N 2.900 111.679 108.800 -0.035 0.000 2.176 132 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 132 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 132 G C 0.155 174.998 174.900 -0.096 0.000 0.979 132 G CA 0.229 45.310 45.100 -0.032 0.000 0.641 132 G HN 0.819 nan 8.290 nan 0.000 0.530 133 Q N 0.441 120.013 119.800 -0.380 0.000 2.315 133 Q HA 0.399 4.738 4.340 -0.000 0.000 0.289 133 Q C -0.026 175.786 176.000 -0.313 0.000 1.044 133 Q CA 0.072 55.497 55.803 -0.630 0.000 0.920 133 Q CB 0.662 28.653 28.738 -1.246 0.000 1.214 133 Q HN 0.287 nan 8.270 nan 0.000 0.392 134 V N 5.849 125.649 119.914 -0.190 0.000 2.328 134 V HA 0.299 4.419 4.120 -0.000 0.000 0.278 134 V C -0.291 175.751 176.094 -0.087 0.000 1.021 134 V CA -0.400 61.800 62.300 -0.166 0.000 0.838 134 V CB 0.914 32.587 31.823 -0.248 0.000 0.999 134 V HN 0.782 nan 8.190 nan 0.000 0.447 135 K N 3.722 124.066 120.400 -0.094 0.000 2.295 135 K HA 0.841 5.161 4.320 -0.000 0.000 0.239 135 K C -1.089 175.510 176.600 -0.002 0.000 0.991 135 K CA -1.150 55.111 56.287 -0.042 0.000 0.845 135 K CB 1.886 34.344 32.500 -0.069 0.000 1.197 135 K HN 0.305 nan 8.250 nan 0.000 0.441 136 Q N 1.021 120.831 119.800 0.017 0.000 2.290 136 Q HA 0.400 4.739 4.340 -0.000 0.000 0.259 136 Q C -0.807 175.220 176.000 0.045 0.000 0.941 136 Q CA -0.723 55.100 55.803 0.033 0.000 0.912 136 Q CB 1.943 30.694 28.738 0.022 0.000 1.244 136 Q HN 0.562 nan 8.270 nan 0.000 0.441 137 V N -0.763 119.207 119.914 0.093 0.000 2.962 137 V HA 0.741 4.861 4.120 -0.000 0.000 0.313 137 V C -0.967 175.225 176.094 0.164 0.000 1.099 137 V CA -1.231 61.138 62.300 0.116 0.000 0.971 137 V CB 2.073 33.980 31.823 0.140 0.000 1.028 137 V HN 0.747 nan 8.190 nan 0.000 0.430 138 K N 2.877 123.353 120.400 0.126 0.000 2.159 138 K HA 0.852 5.171 4.320 -0.000 0.000 0.266 138 K C -0.196 176.507 176.600 0.172 0.000 0.975 138 K CA -0.137 56.239 56.287 0.148 0.000 0.865 138 K CB 2.009 34.552 32.500 0.072 0.000 1.087 138 K HN 1.252 nan 8.250 nan 0.000 0.446 139 A N 4.084 127.050 122.820 0.244 0.000 2.401 139 A HA 0.327 4.647 4.320 -0.000 0.000 0.259 139 A C 0.556 178.190 177.584 0.082 0.000 1.103 139 A CA -0.713 51.413 52.037 0.147 0.000 0.789 139 A CB 0.091 19.177 19.000 0.144 0.000 1.035 139 A HN 0.904 nan 8.150 nan 0.000 0.491 140 L N 1.749 122.989 121.223 0.029 0.000 2.609 140 L HA 0.442 4.782 4.340 -0.000 0.000 0.230 140 L C 1.128 178.003 176.870 0.008 0.000 1.064 140 L CA 0.675 55.525 54.840 0.017 0.000 0.873 140 L CB 0.292 42.347 42.059 -0.006 0.000 1.139 140 L HN 0.902 nan 8.230 nan 0.000 0.490 141 G N -0.182 108.613 108.800 -0.008 0.000 2.340 141 G HA2 0.462 4.422 3.960 -0.000 0.000 0.299 141 G HA3 0.462 4.422 3.960 -0.000 0.000 0.299 141 G C -2.181 172.707 174.900 -0.021 0.000 1.291 141 G CA -0.345 44.747 45.100 -0.013 0.000 0.841 141 G HN -0.136 nan 8.290 nan 0.000 0.500 142 I N -0.535 120.034 120.570 -0.002 0.000 2.785 142 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 142 I C -1.166 175.043 176.117 0.153 0.000 1.446 142 I CA -1.038 60.301 61.300 0.065 0.000 1.028 142 I CB 2.074 40.111 38.000 0.062 0.000 1.349 142 I HN 0.625 nan 8.210 nan 0.000 0.438 143 M N 5.868 125.611 119.600 0.238 0.000 2.528 143 M HA 0.630 5.110 4.480 -0.000 0.000 0.321 143 M C -0.488 176.051 176.300 0.399 0.000 1.153 143 M CA -0.712 54.775 55.300 0.313 0.000 0.951 143 M CB 2.122 34.871 32.600 0.248 0.000 1.705 143 M HN 0.601 nan 8.290 nan 0.000 0.451 144 A N 3.017 126.021 122.820 0.306 0.000 2.540 144 A HA 0.568 4.888 4.320 -0.000 0.000 0.340 144 A C -0.954 176.476 177.584 -0.257 0.000 1.424 144 A CA -0.522 51.358 52.037 -0.262 0.000 0.940 144 A CB -0.061 18.621 19.000 -0.530 0.000 1.149 144 A HN 0.723 nan 8.150 nan 0.000 0.505 145 L N 2.886 123.830 121.223 -0.464 0.000 2.371 145 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 145 L C -0.523 176.001 176.870 -0.578 0.000 1.124 145 L CA -0.205 54.127 54.840 -0.847 0.000 0.816 145 L CB 0.713 42.286 42.059 -0.810 0.000 1.129 145 L HN 0.465 nan 8.230 nan 0.000 0.448 146 L N 4.859 125.776 121.223 -0.510 0.000 2.287 146 L HA 0.291 4.631 4.340 -0.000 0.000 0.280 146 L C -0.588 176.122 176.870 -0.266 0.000 1.055 146 L CA -0.167 54.467 54.840 -0.343 0.000 0.863 146 L CB 0.451 42.346 42.059 -0.272 0.000 1.245 146 L HN 0.619 nan 8.230 nan 0.000 0.432 147 D N 4.328 124.601 120.400 -0.213 0.000 2.396 147 D HA 0.136 4.775 4.640 -0.000 0.000 0.225 147 D C 0.393 176.636 176.300 -0.095 0.000 1.121 147 D CA 0.006 53.938 54.000 -0.114 0.000 0.853 147 D CB 0.565 41.335 40.800 -0.049 0.000 1.043 147 D HN 0.504 nan 8.370 nan 0.000 0.500 148 E N 2.420 122.564 120.200 -0.094 0.000 2.269 148 E HA -0.269 4.081 4.350 -0.000 0.000 0.223 148 E C 0.859 177.406 176.600 -0.089 0.000 1.244 148 E CA 0.535 56.883 56.400 -0.087 0.000 0.713 148 E CB -1.488 28.167 29.700 -0.075 0.000 1.178 148 E HN 0.888 nan 8.360 nan 0.000 0.370 149 G N -0.165 108.569 108.800 -0.109 0.000 2.176 149 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 149 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 149 G C -0.010 174.815 174.900 -0.125 0.000 0.979 149 G CA 0.613 45.648 45.100 -0.109 0.000 0.641 149 G HN 0.404 nan 8.290 nan 0.000 0.530 150 E N 0.446 120.562 120.200 -0.141 0.000 2.207 150 E HA 0.503 4.853 4.350 -0.000 0.000 0.270 150 E C -0.300 176.151 176.600 -0.248 0.000 0.927 150 E CA -0.610 55.691 56.400 -0.164 0.000 0.799 150 E CB 1.121 30.745 29.700 -0.126 0.000 1.172 150 E HN 0.075 nan 8.360 nan 0.000 0.404 151 T N 1.917 116.280 114.554 -0.318 0.000 2.784 151 T HA 0.044 4.394 4.350 -0.000 0.000 0.291 151 T C -0.381 174.070 174.700 -0.416 0.000 0.942 151 T CA 0.381 62.193 62.100 -0.480 0.000 1.161 151 T CB -0.076 68.401 68.868 -0.652 0.000 0.885 151 T HN 0.334 nan 8.240 nan 0.000 0.534 152 D N 3.310 123.451 120.400 -0.431 0.000 2.552 152 D HA 0.215 4.854 4.640 -0.000 0.000 0.285 152 D C -0.697 175.455 176.300 -0.246 0.000 1.206 152 D CA -0.677 53.165 54.000 -0.263 0.000 0.826 152 D CB 0.143 40.819 40.800 -0.206 0.000 1.179 152 D HN 0.478 nan 8.370 nan 0.000 0.508 153 W N 2.568 123.782 121.300 -0.144 0.000 2.209 153 W HA 0.161 4.821 4.660 -0.001 0.000 0.344 153 W C 0.854 177.267 176.519 -0.175 0.000 1.285 153 W CA -0.187 57.095 57.345 -0.106 0.000 1.267 153 W CB 0.706 30.135 29.460 -0.051 0.000 1.167 153 W HN -0.071 nan 8.180 nan 0.000 0.574 154 K N 3.240 123.696 120.400 0.092 0.000 2.507 154 K HA 0.337 4.656 4.320 -0.000 0.000 0.253 154 K C -0.929 175.617 176.600 -0.089 0.000 0.969 154 K CA -0.875 55.341 56.287 -0.118 0.000 0.908 154 K CB 1.085 33.418 32.500 -0.279 0.000 1.127 154 K HN 0.181 nan 8.250 nan 0.000 0.437 155 V N 4.626 124.423 119.914 -0.195 0.000 2.555 155 V HA 0.223 4.343 4.120 -0.000 0.000 0.286 155 V C 0.745 176.693 176.094 -0.242 0.000 1.044 155 V CA -0.448 61.730 62.300 -0.204 0.000 1.026 155 V CB 0.511 32.157 31.823 -0.295 0.000 0.981 155 V HN 0.536 nan 8.190 nan 0.000 0.480 156 I N 4.709 125.179 120.570 -0.165 0.000 2.315 156 I HA 0.645 4.814 4.170 -0.000 0.000 0.291 156 I C 0.407 176.440 176.117 -0.139 0.000 1.006 156 I CA 0.293 61.486 61.300 -0.178 0.000 1.265 156 I CB 1.096 39.014 38.000 -0.137 0.000 1.387 156 I HN 0.754 nan 8.210 nan 0.000 0.475 157 A N 7.232 129.954 122.820 -0.163 0.000 2.527 157 A HA 0.897 5.217 4.320 -0.000 0.000 0.293 157 A C -1.306 176.216 177.584 -0.104 0.000 1.117 157 A CA -0.578 51.405 52.037 -0.090 0.000 0.723 157 A CB 1.931 20.894 19.000 -0.062 0.000 1.313 157 A HN 0.672 nan 8.150 nan 0.000 0.411 158 I N 0.370 120.913 120.570 -0.045 0.000 2.656 158 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 158 I C -1.076 175.039 176.117 -0.004 0.000 1.144 158 I CA -0.569 60.704 61.300 -0.045 0.000 1.038 158 I CB 1.800 39.777 38.000 -0.038 0.000 1.244 158 I HN 0.767 nan 8.210 nan 0.000 0.420 159 D N 6.727 127.120 120.400 -0.012 0.000 2.586 159 D HA -0.042 4.597 4.640 -0.000 0.000 0.234 159 D C 1.443 177.750 176.300 0.012 0.000 1.132 159 D CA 0.427 54.427 54.000 0.000 0.000 0.860 159 D CB 0.815 41.610 40.800 -0.007 0.000 1.159 159 D HN 0.547 nan 8.370 nan 0.000 0.490 160 I N 1.405 121.985 120.570 0.016 0.000 2.700 160 I HA -0.183 3.987 4.170 -0.000 0.000 0.261 160 I C 1.040 177.162 176.117 0.010 0.000 1.219 160 I CA 0.696 62.004 61.300 0.012 0.000 1.463 160 I CB -0.162 37.844 38.000 0.010 0.000 1.092 160 I HN 0.104 nan 8.210 nan 0.000 0.452 161 N N 1.222 119.930 118.700 0.013 0.000 2.412 161 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 161 N C 0.061 175.581 175.510 0.016 0.000 1.101 161 N CA 0.364 53.422 53.050 0.014 0.000 0.881 161 N CB -0.353 38.146 38.487 0.020 0.000 0.969 161 N HN 0.543 nan 8.380 nan 0.000 0.459 162 D N 0.873 121.284 120.400 0.018 0.000 2.472 162 D HA 0.015 4.654 4.640 -0.000 0.000 0.237 162 D C -1.360 174.947 176.300 0.012 0.000 1.141 162 D CA -1.301 52.715 54.000 0.026 0.000 0.875 162 D CB 1.472 42.300 40.800 0.047 0.000 1.192 162 D HN -0.040 nan 8.370 nan 0.000 0.450 163 P HA -0.136 nan 4.420 nan 0.000 0.217 163 P C 0.993 178.269 177.300 -0.039 0.000 1.148 163 P CA 1.030 64.124 63.100 -0.010 0.000 0.828 163 P CB 0.156 31.852 31.700 -0.006 0.000 0.783 164 L N -2.087 119.107 121.223 -0.047 0.000 2.558 164 L HA 0.096 4.436 4.340 -0.000 0.000 0.225 164 L C 2.270 179.078 176.870 -0.104 0.000 1.128 164 L CA 0.310 55.073 54.840 -0.127 0.000 0.868 164 L CB -0.727 41.243 42.059 -0.148 0.000 1.006 164 L HN -0.061 nan 8.230 nan 0.000 0.454 165 A N 1.458 124.256 122.820 -0.036 0.000 1.903 165 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 165 A C -0.165 177.397 177.584 -0.035 0.000 1.191 165 A CA 1.787 53.813 52.037 -0.019 0.000 0.638 165 A CB -1.766 17.234 19.000 -0.001 0.000 0.823 165 A HN 0.269 nan 8.150 nan 0.000 0.451 166 P HA -0.129 nan 4.420 nan 0.000 0.221 166 P C 0.869 178.140 177.300 -0.048 0.000 1.145 166 P CA 1.394 64.472 63.100 -0.037 0.000 0.795 166 P CB -0.030 31.651 31.700 -0.032 0.000 0.775 167 K N -1.586 118.749 120.400 -0.109 0.000 2.374 167 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 167 K C 0.192 176.735 176.600 -0.094 0.000 1.023 167 K CA 0.070 56.273 56.287 -0.140 0.000 1.103 167 K CB 0.378 32.650 32.500 -0.380 0.000 0.848 167 K HN 0.114 nan 8.250 nan 0.000 0.528 168 L N 2.034 123.222 121.223 -0.058 0.000 2.295 168 L HA 0.243 4.583 4.340 -0.000 0.000 0.281 168 L C 0.116 177.008 176.870 0.037 0.000 1.018 168 L CA 0.061 54.917 54.840 0.027 0.000 0.841 168 L CB 1.089 43.177 42.059 0.047 0.000 1.218 168 L HN 0.162 nan 8.230 nan 0.000 0.424 169 N N 0.747 119.480 118.700 0.055 0.000 2.360 169 N HA 0.094 4.834 4.740 -0.000 0.000 0.211 169 N C -0.130 175.409 175.510 0.048 0.000 1.147 169 N CA 0.023 53.099 53.050 0.045 0.000 0.866 169 N CB 1.711 40.221 38.487 0.039 0.000 1.206 169 N HN 0.516 nan 8.380 nan 0.000 0.478 170 D N -0.453 119.982 120.400 0.057 0.000 2.610 170 D HA 0.229 4.868 4.640 -0.000 0.000 0.271 170 D C 0.678 177.010 176.300 0.053 0.000 1.174 170 D CA -0.673 53.356 54.000 0.049 0.000 0.949 170 D CB 2.055 42.880 40.800 0.043 0.000 1.430 170 D HN -0.246 nan 8.370 nan 0.000 0.467 171 I N 1.429 122.020 120.570 0.034 0.000 2.361 171 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 171 I C 1.540 177.684 176.117 0.044 0.000 1.133 171 I CA 1.741 63.057 61.300 0.025 0.000 1.413 171 I CB -0.150 37.850 38.000 -0.000 0.000 1.073 171 I HN 0.364 nan 8.210 nan 0.000 0.424 172 E N 0.563 120.790 120.200 0.046 0.000 2.160 172 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 172 E C 1.773 178.428 176.600 0.092 0.000 0.991 172 E CA 1.403 57.835 56.400 0.053 0.000 0.810 172 E CB -0.400 29.324 29.700 0.041 0.000 0.742 172 E HN 0.530 nan 8.360 nan 0.000 0.466 173 D N -0.196 120.283 120.400 0.132 0.000 2.219 173 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 173 D C 1.849 178.349 176.300 0.333 0.000 0.970 173 D CA 0.576 54.721 54.000 0.242 0.000 0.851 173 D CB -0.020 40.933 40.800 0.256 0.000 0.943 173 D HN 0.085 nan 8.370 nan 0.000 0.488 174 V N 1.037 121.090 119.914 0.231 0.000 2.295 174 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 174 V C 2.466 178.731 176.094 0.286 0.000 1.049 174 V CA 1.549 64.010 62.300 0.267 0.000 1.024 174 V CB -0.392 31.471 31.823 0.066 0.000 0.648 174 V HN 0.055 nan 8.190 nan 0.000 0.447 175 E N 0.542 120.837 120.200 0.158 0.000 2.153 175 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 175 E C 2.169 178.814 176.600 0.074 0.000 0.988 175 E CA 1.546 58.012 56.400 0.111 0.000 0.811 175 E CB -0.266 29.468 29.700 0.057 0.000 0.746 175 E HN 0.591 nan 8.360 nan 0.000 0.466 176 K N -1.287 119.138 120.400 0.042 0.000 2.025 176 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 176 K C 1.438 177.869 176.600 -0.281 0.000 1.049 176 K CA 1.399 57.595 56.287 -0.152 0.000 0.933 176 K CB -0.186 32.175 32.500 -0.230 0.000 0.714 176 K HN 0.192 nan 8.250 nan 0.000 0.438 177 Y N -1.418 118.925 120.300 0.071 0.000 2.497 177 Y HA 0.164 4.714 4.550 -0.001 0.000 0.265 177 Y C 0.099 175.821 175.900 -0.296 0.000 1.111 177 Y CA 0.066 58.102 58.100 -0.106 0.000 1.288 177 Y CB 0.680 39.053 38.460 -0.145 0.000 1.082 177 Y HN -0.070 nan 8.280 nan 0.000 0.536 178 F N 1.079 121.114 119.950 0.143 0.000 2.577 178 F HA 0.365 4.892 4.527 -0.000 0.000 0.342 178 F C -2.554 173.285 175.800 0.066 0.000 1.479 178 F CA -2.907 55.155 58.000 0.102 0.000 1.110 178 F CB 0.253 39.313 39.000 0.101 0.000 1.306 178 F HN -0.206 nan 8.300 nan 0.000 0.554 179 P HA 0.156 nan 4.420 nan 0.000 0.264 179 P C 1.005 178.369 177.300 0.107 0.000 1.193 179 P CA 1.205 64.364 63.100 0.098 0.000 0.763 179 P CB 1.252 32.977 31.700 0.041 0.000 0.810 180 G N 2.421 111.278 108.800 0.096 0.000 2.241 180 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 180 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 180 G C 0.642 175.609 174.900 0.113 0.000 0.998 180 G CA 0.283 45.439 45.100 0.093 0.000 0.621 180 G HN 0.546 nan 8.290 nan 0.000 0.519 181 L N 0.888 122.195 121.223 0.140 0.000 2.093 181 L HA 0.339 4.678 4.340 -0.000 0.000 0.208 181 L C 2.634 179.569 176.870 0.108 0.000 1.085 181 L CA 2.411 57.334 54.840 0.137 0.000 0.755 181 L CB -0.431 41.724 42.059 0.159 0.000 0.904 181 L HN 0.419 nan 8.230 nan 0.000 0.435 182 L N -0.970 120.301 121.223 0.079 0.000 2.072 182 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 182 L C 2.759 179.647 176.870 0.030 0.000 1.079 182 L CA 1.143 56.008 54.840 0.042 0.000 0.752 182 L CB -0.478 41.587 42.059 0.011 0.000 0.906 182 L HN 0.234 nan 8.230 nan 0.000 0.436 183 R N 0.135 120.659 120.500 0.040 0.000 2.096 183 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 183 R C 2.299 178.643 176.300 0.074 0.000 1.127 183 R CA 1.346 57.467 56.100 0.036 0.000 0.968 183 R CB -0.177 30.150 30.300 0.045 0.000 0.861 183 R HN 0.357 nan 8.270 nan 0.000 0.440 184 A N -0.414 122.473 122.820 0.111 0.000 1.969 184 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 184 A C 2.067 179.719 177.584 0.113 0.000 1.169 184 A CA 1.755 53.888 52.037 0.160 0.000 0.635 184 A CB -0.566 18.558 19.000 0.205 0.000 0.810 184 A HN 0.365 nan 8.150 nan 0.000 0.445 185 T N 0.450 115.089 114.554 0.141 0.000 2.708 185 T HA -0.173 4.176 4.350 -0.000 0.000 0.266 185 T C 2.020 176.914 174.700 0.323 0.000 1.037 185 T CA 1.281 63.539 62.100 0.263 0.000 1.146 185 T CB -0.474 68.561 68.868 0.277 0.000 0.865 185 T HN 0.666 nan 8.240 nan 0.000 0.435 186 N N 1.108 119.862 118.700 0.090 0.000 2.036 186 N HA -0.224 4.516 4.740 -0.000 0.000 0.195 186 N C 1.981 177.628 175.510 0.227 0.000 1.037 186 N CA 1.932 54.947 53.050 -0.059 0.000 0.855 186 N CB -0.169 38.166 38.487 -0.253 0.000 1.033 186 N HN 0.591 nan 8.380 nan 0.000 0.423 187 E N -0.620 119.680 120.200 0.168 0.000 2.077 187 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 187 E C 1.989 178.679 176.600 0.151 0.000 0.989 187 E CA 1.066 57.567 56.400 0.169 0.000 0.800 187 E CB -0.422 29.380 29.700 0.170 0.000 0.746 187 E HN 0.499 nan 8.360 nan 0.000 0.452 188 W N 0.105 121.319 121.300 -0.144 0.000 2.333 188 W HA -0.221 4.439 4.660 -0.001 0.000 0.316 188 W C 1.825 178.175 176.519 -0.281 0.000 1.215 188 W CA 1.862 58.976 57.345 -0.386 0.000 1.278 188 W CB -0.428 28.620 29.460 -0.687 0.000 1.154 188 W HN 0.107 nan 8.180 nan 0.000 0.486 189 F N 0.204 120.416 119.950 0.438 0.000 2.407 189 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 189 F C 2.384 178.360 175.800 0.295 0.000 1.097 189 F CA 1.448 59.658 58.000 0.350 0.000 1.422 189 F CB -0.749 38.481 39.000 0.382 0.000 1.067 189 F HN -0.204 nan 8.300 nan 0.000 0.539 190 R N 0.402 121.152 120.500 0.417 0.000 2.075 190 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 190 R C 2.121 178.474 176.300 0.088 0.000 1.126 190 R CA 1.871 58.114 56.100 0.238 0.000 0.963 190 R CB -0.468 29.973 30.300 0.236 0.000 0.858 190 R HN 0.423 nan 8.270 nan 0.000 0.435 191 I N -1.883 118.695 120.570 0.013 0.000 3.941 191 I HA 0.041 4.211 4.170 -0.000 0.000 0.321 191 I C 1.751 177.726 176.117 -0.237 0.000 1.284 191 I CA -0.025 61.216 61.300 -0.099 0.000 1.226 191 I CB -0.082 37.876 38.000 -0.069 0.000 1.045 191 I HN 0.035 nan 8.210 nan 0.000 0.420 192 Y N 2.137 122.088 120.300 -0.582 0.000 2.403 192 Y HA 0.078 4.628 4.550 -0.000 0.000 0.291 192 Y C 1.696 177.285 175.900 -0.519 0.000 1.143 192 Y CA 0.868 58.467 58.100 -0.835 0.000 1.257 192 Y CB -0.809 36.678 38.460 -1.622 0.000 0.984 192 Y HN 0.067 nan 8.280 nan 0.000 0.550 193 K N 0.329 120.231 120.400 -0.830 0.000 2.374 193 K HA 0.249 4.569 4.320 -0.000 0.000 0.196 193 K C 1.597 177.961 176.600 -0.393 0.000 1.023 193 K CA 0.212 56.101 56.287 -0.664 0.000 1.103 193 K CB 0.085 32.164 32.500 -0.701 0.000 0.848 193 K HN 0.363 nan 8.250 nan 0.000 0.528 194 I N 1.797 122.173 120.570 -0.323 0.000 2.208 194 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 194 I C -0.953 175.010 176.117 -0.255 0.000 1.097 194 I CA 1.190 62.355 61.300 -0.225 0.000 1.363 194 I CB -0.863 37.046 38.000 -0.152 0.000 1.051 194 I HN 0.040 nan 8.210 nan 0.000 0.413 195 P HA -0.109 nan 4.420 nan 0.000 0.225 195 P C 0.504 177.569 177.300 -0.390 0.000 1.148 195 P CA 1.157 63.903 63.100 -0.590 0.000 0.779 195 P CB -0.071 30.914 31.700 -1.191 0.000 0.780 196 D N -1.525 118.696 120.400 -0.298 0.000 2.340 196 D HA 0.148 4.788 4.640 -0.000 0.000 0.220 196 D C 1.581 177.796 176.300 -0.141 0.000 1.039 196 D CA 0.702 54.584 54.000 -0.197 0.000 0.866 196 D CB -0.462 40.217 40.800 -0.200 0.000 0.913 196 D HN 0.114 nan 8.370 nan 0.000 0.523 197 G N 0.738 109.456 108.800 -0.137 0.000 2.143 197 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 197 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 197 G C 0.424 175.264 174.900 -0.099 0.000 0.981 197 G CA -0.013 45.031 45.100 -0.094 0.000 0.665 197 G HN 0.169 nan 8.290 nan 0.000 0.528 198 K N 0.438 120.756 120.400 -0.136 0.000 2.090 198 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 198 K C -2.211 174.315 176.600 -0.123 0.000 0.995 198 K CA -1.786 54.421 56.287 -0.133 0.000 0.914 198 K CB 0.739 33.133 32.500 -0.176 0.000 1.057 198 K HN 0.079 nan 8.250 nan 0.000 0.462 199 P HA 0.085 nan 4.420 nan 0.000 0.274 199 P C -0.472 176.772 177.300 -0.094 0.000 1.246 199 P CA -0.408 62.642 63.100 -0.083 0.000 0.795 199 P CB 0.412 32.072 31.700 -0.066 0.000 1.006 200 E N 1.405 121.566 120.200 -0.065 0.000 2.465 200 E HA -0.039 4.310 4.350 -0.000 0.000 0.260 200 E C 0.047 176.623 176.600 -0.041 0.000 0.980 200 E CA 0.005 56.379 56.400 -0.045 0.000 0.927 200 E CB 0.153 29.846 29.700 -0.012 0.000 0.934 200 E HN 0.293 nan 8.360 nan 0.000 0.459 201 N N 2.750 121.433 118.700 -0.028 0.000 2.347 201 N HA 0.155 4.895 4.740 -0.000 0.000 0.253 201 N C -0.600 174.897 175.510 -0.021 0.000 1.274 201 N CA 0.012 53.034 53.050 -0.047 0.000 0.941 201 N CB 0.875 39.332 38.487 -0.049 0.000 1.200 201 N HN 0.494 nan 8.380 nan 0.000 0.514 202 Q N -0.589 119.159 119.800 -0.086 0.000 2.495 202 Q HA 0.527 4.867 4.340 -0.000 0.000 0.287 202 Q C -1.287 174.612 176.000 -0.168 0.000 1.078 202 Q CA -0.599 55.188 55.803 -0.026 0.000 0.793 202 Q CB 1.939 30.656 28.738 -0.035 0.000 1.459 202 Q HN 0.390 nan 8.270 nan 0.000 0.422 203 F N 0.380 120.297 119.950 -0.057 0.000 2.507 203 F HA 0.701 5.227 4.527 -0.000 0.000 0.327 203 F C 0.353 176.052 175.800 -0.167 0.000 1.068 203 F CA -0.708 57.232 58.000 -0.100 0.000 0.965 203 F CB 1.465 40.446 39.000 -0.032 0.000 1.192 203 F HN 0.624 nan 8.300 nan 0.000 0.476 204 A N 1.174 123.915 122.820 -0.132 0.000 2.280 204 A HA 0.517 4.837 4.320 -0.000 0.000 0.268 204 A C -0.313 177.115 177.584 -0.261 0.000 1.111 204 A CA -0.394 51.401 52.037 -0.404 0.000 0.814 204 A CB -0.360 18.111 19.000 -0.881 0.000 1.093 204 A HN 0.853 nan 8.150 nan 0.000 0.498 205 F N -0.936 119.031 119.950 0.027 0.000 3.084 205 F HA -0.247 4.279 4.527 -0.000 0.000 0.286 205 F C 1.130 176.938 175.800 0.013 0.000 0.855 205 F CA 0.931 58.941 58.000 0.016 0.000 1.091 205 F CB -2.638 36.358 39.000 -0.007 0.000 1.177 205 F HN 0.685 nan 8.300 nan 0.000 0.542 206 S N -1.572 114.197 115.700 0.114 0.000 3.533 206 S HA 0.003 4.473 4.470 -0.000 0.000 0.347 206 S C 1.554 176.190 174.600 0.060 0.000 1.101 206 S CA 1.216 59.465 58.200 0.082 0.000 1.009 206 S CB -1.530 61.709 63.200 0.065 0.000 0.916 206 S HN 2.341 nan 8.310 nan 0.000 0.496 207 G N 0.226 109.074 108.800 0.081 0.000 2.148 207 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 207 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 207 G C -0.230 174.599 174.900 -0.118 0.000 0.981 207 G CA 0.521 45.532 45.100 -0.148 0.000 0.670 207 G HN 0.856 nan 8.290 nan 0.000 0.528 208 E N 0.564 120.789 120.200 0.042 0.000 2.442 208 E HA 0.443 4.792 4.350 -0.000 0.000 0.262 208 E C 0.753 177.339 176.600 -0.022 0.000 1.004 208 E CA 0.191 56.592 56.400 0.003 0.000 0.928 208 E CB 0.396 30.102 29.700 0.011 0.000 0.937 208 E HN 0.783 nan 8.360 nan 0.000 0.446 209 A N 5.813 128.596 122.820 -0.063 0.000 2.279 209 A HA 0.198 4.518 4.320 -0.000 0.000 0.306 209 A C -0.213 177.303 177.584 -0.113 0.000 1.300 209 A CA -0.667 51.333 52.037 -0.061 0.000 0.925 209 A CB 0.381 19.350 19.000 -0.053 0.000 1.152 209 A HN 0.454 nan 8.150 nan 0.000 0.544 210 K N 1.825 122.108 120.400 -0.196 0.000 2.230 210 K HA 0.081 4.400 4.320 -0.000 0.000 0.253 210 K C 0.526 177.049 176.600 -0.128 0.000 1.008 210 K CA -0.222 55.879 56.287 -0.310 0.000 0.910 210 K CB 0.489 32.533 32.500 -0.761 0.000 0.994 210 K HN 0.922 nan 8.250 nan 0.000 0.495 211 N N 0.084 118.743 118.700 -0.067 0.000 2.364 211 N HA 0.010 4.750 4.740 -0.000 0.000 0.264 211 N C 0.733 176.268 175.510 0.042 0.000 1.263 211 N CA -0.193 52.858 53.050 0.001 0.000 0.959 211 N CB 0.436 38.930 38.487 0.012 0.000 1.204 211 N HN 0.477 nan 8.380 nan 0.000 0.550 212 K N -0.118 120.307 120.400 0.041 0.000 2.063 212 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 212 K C 1.669 178.305 176.600 0.060 0.000 1.048 212 K CA 1.521 57.839 56.287 0.051 0.000 0.928 212 K CB -0.134 32.396 32.500 0.051 0.000 0.713 212 K HN 0.608 nan 8.250 nan 0.000 0.442 213 K N -0.457 119.978 120.400 0.058 0.000 2.026 213 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 213 K C 2.146 178.769 176.600 0.038 0.000 1.048 213 K CA 1.631 57.944 56.287 0.042 0.000 0.929 213 K CB -0.339 32.182 32.500 0.035 0.000 0.713 213 K HN 0.181 nan 8.250 nan 0.000 0.439 214 Y N 0.732 120.995 120.300 -0.061 0.000 2.145 214 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 214 Y C 2.070 177.881 175.900 -0.148 0.000 1.145 214 Y CA 1.550 59.590 58.100 -0.100 0.000 1.148 214 Y CB -0.553 37.839 38.460 -0.113 0.000 0.981 214 Y HN 0.198 nan 8.280 nan 0.000 0.507 215 A N 0.142 123.032 122.820 0.116 0.000 1.883 215 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 215 A C 2.301 179.850 177.584 -0.058 0.000 1.186 215 A CA 1.985 54.018 52.037 -0.007 0.000 0.624 215 A CB -1.204 17.797 19.000 0.002 0.000 0.822 215 A HN 0.539 nan 8.150 nan 0.000 0.444 216 L N -0.831 120.392 121.223 0.000 0.000 2.083 216 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 216 L C 2.364 179.228 176.870 -0.011 0.000 1.083 216 L CA 1.579 56.444 54.840 0.042 0.000 0.752 216 L CB -0.610 41.504 42.059 0.091 0.000 0.899 216 L HN 0.375 nan 8.230 nan 0.000 0.433 217 D N 0.356 120.704 120.400 -0.085 0.000 2.097 217 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 217 D C 2.148 178.347 176.300 -0.168 0.000 0.989 217 D CA 1.168 55.086 54.000 -0.138 0.000 0.827 217 D CB 0.144 40.791 40.800 -0.254 0.000 0.966 217 D HN 0.057 nan 8.370 nan 0.000 0.456 218 I N 0.600 121.004 120.570 -0.277 0.000 2.252 218 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 218 I C 2.473 178.463 176.117 -0.211 0.000 1.102 218 I CA 0.748 61.827 61.300 -0.369 0.000 1.385 218 I CB -0.952 36.565 38.000 -0.805 0.000 1.064 218 I HN 0.152 nan 8.210 nan 0.000 0.414 219 I N 0.855 121.329 120.570 -0.160 0.000 2.226 219 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 219 I C 2.643 178.774 176.117 0.023 0.000 1.100 219 I CA 1.349 62.592 61.300 -0.095 0.000 1.374 219 I CB -0.389 37.489 38.000 -0.204 0.000 1.057 219 I HN 0.215 nan 8.210 nan 0.000 0.413 220 K N 1.300 121.736 120.400 0.060 0.000 2.032 220 K HA -0.294 4.026 4.320 -0.000 0.000 0.209 220 K C 2.116 178.808 176.600 0.155 0.000 1.048 220 K CA 2.067 58.444 56.287 0.150 0.000 0.927 220 K CB -0.190 32.378 32.500 0.114 0.000 0.712 220 K HN 0.328 nan 8.250 nan 0.000 0.441 221 E N -0.063 120.182 120.200 0.076 0.000 2.058 221 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 221 E C 1.765 178.456 176.600 0.152 0.000 0.997 221 E CA 2.135 58.586 56.400 0.084 0.000 0.801 221 E CB -0.203 29.517 29.700 0.034 0.000 0.746 221 E HN 0.587 nan 8.360 nan 0.000 0.450 222 T N -1.978 112.674 114.554 0.164 0.000 2.915 222 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 222 T C 1.838 176.750 174.700 0.354 0.000 1.071 222 T CA 1.441 63.691 62.100 0.250 0.000 1.132 222 T CB -0.474 68.521 68.868 0.211 0.000 0.878 222 T HN 0.283 nan 8.240 nan 0.000 0.479 223 H N 1.886 121.076 119.070 0.201 0.000 2.357 223 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 223 H C 1.736 177.270 175.328 0.343 0.000 1.082 223 H CA 1.715 57.916 56.048 0.255 0.000 1.342 223 H CB -0.567 29.297 29.762 0.171 0.000 1.389 223 H HN 0.302 nan 8.280 nan 0.000 0.511 224 D N -0.630 119.891 120.400 0.201 0.000 2.144 224 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 224 D C 2.293 178.676 176.300 0.139 0.000 0.984 224 D CA 1.280 55.343 54.000 0.105 0.000 0.834 224 D CB -0.278 40.583 40.800 0.102 0.000 0.955 224 D HN 0.300 nan 8.370 nan 0.000 0.465 225 S N 0.003 115.841 115.700 0.229 0.000 2.368 225 S HA -0.166 4.303 4.470 -0.000 0.000 0.225 225 S C 1.642 176.479 174.600 0.395 0.000 1.030 225 S CA 0.922 59.307 58.200 0.309 0.000 0.999 225 S CB -0.376 63.044 63.200 0.366 0.000 0.844 225 S HN 0.475 nan 8.310 nan 0.000 0.459 226 W N 2.566 124.010 121.300 0.240 0.000 2.358 226 W HA -0.105 4.555 4.660 -0.000 0.000 0.303 226 W C 1.899 178.390 176.519 -0.047 0.000 1.208 226 W CA 1.261 58.683 57.345 0.128 0.000 1.274 226 W CB -0.236 29.332 29.460 0.180 0.000 1.138 226 W HN 0.141 nan 8.180 nan 0.000 0.515 227 K N -0.085 120.251 120.400 -0.108 0.000 2.063 227 K HA -0.305 4.015 4.320 -0.000 0.000 0.208 227 K C 2.185 178.568 176.600 -0.362 0.000 1.048 227 K CA 2.018 58.077 56.287 -0.379 0.000 0.928 227 K CB -0.547 31.858 32.500 -0.159 0.000 0.713 227 K HN 0.334 nan 8.250 nan 0.000 0.442 228 Q N 0.911 120.606 119.800 -0.175 0.000 2.050 228 Q HA -0.196 4.143 4.340 -0.000 0.000 0.202 228 Q C 2.216 178.095 176.000 -0.202 0.000 0.980 228 Q CA 1.348 57.076 55.803 -0.126 0.000 0.840 228 Q CB -0.089 28.647 28.738 -0.003 0.000 0.898 228 Q HN 0.228 nan 8.270 nan 0.000 0.424 229 L N 0.443 121.525 121.223 -0.235 0.000 2.012 229 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 229 L C 2.133 178.671 176.870 -0.553 0.000 1.073 229 L CA 1.673 56.282 54.840 -0.384 0.000 0.748 229 L CB -0.550 41.161 42.059 -0.579 0.000 0.891 229 L HN 0.385 nan 8.230 nan 0.000 0.431 230 I N -0.327 119.753 120.570 -0.816 0.000 2.928 230 I HA 0.019 4.189 4.170 -0.000 0.000 0.266 230 I C 2.135 177.928 176.117 -0.540 0.000 1.234 230 I CA 1.076 61.857 61.300 -0.865 0.000 1.483 230 I CB -0.425 36.758 38.000 -1.361 0.000 1.097 230 I HN 0.298 nan 8.210 nan 0.000 0.455 231 A N -0.010 122.550 122.820 -0.434 0.000 2.235 231 A HA 0.372 4.692 4.320 -0.000 0.000 0.208 231 A C 1.889 179.349 177.584 -0.207 0.000 1.172 231 A CA 0.581 52.453 52.037 -0.274 0.000 0.786 231 A CB -1.071 17.796 19.000 -0.221 0.000 0.804 231 A HN 0.711 nan 8.150 nan 0.000 0.479 232 G N -0.525 108.139 108.800 -0.227 0.000 2.143 232 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.248 232 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.248 232 G C 0.657 175.490 174.900 -0.113 0.000 0.991 232 G CA 0.680 45.684 45.100 -0.161 0.000 0.689 232 G HN 0.535 nan 8.290 nan 0.000 0.522 233 K N -0.004 120.329 120.400 -0.111 0.000 2.358 233 K HA 0.263 4.583 4.320 -0.000 0.000 0.200 233 K C 1.288 177.876 176.600 -0.020 0.000 1.030 233 K CA 0.361 56.610 56.287 -0.063 0.000 1.097 233 K CB 0.801 33.262 32.500 -0.065 0.000 0.862 233 K HN 0.322 nan 8.250 nan 0.000 0.534 234 S N 1.275 116.971 115.700 -0.008 0.000 2.573 234 S HA -0.014 4.455 4.470 -0.000 0.000 0.277 234 S C 1.395 176.040 174.600 0.075 0.000 1.346 234 S CA -0.158 58.095 58.200 0.088 0.000 1.034 234 S CB 0.891 64.183 63.200 0.154 0.000 0.879 234 S HN 0.381 nan 8.310 nan 0.000 0.528 235 S N 1.753 117.512 115.700 0.097 0.000 2.481 235 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 235 S C 0.142 174.792 174.600 0.083 0.000 0.996 235 S CA 0.497 58.738 58.200 0.068 0.000 0.942 235 S CB -0.156 63.077 63.200 0.054 0.000 0.768 235 S HN 0.774 nan 8.310 nan 0.000 0.520 236 D N 0.633 121.116 120.400 0.138 0.000 2.419 236 D HA 0.190 4.830 4.640 -0.000 0.000 0.219 236 D C 0.075 176.516 176.300 0.236 0.000 1.349 236 D CA -0.069 54.019 54.000 0.146 0.000 0.964 236 D CB 1.393 42.273 40.800 0.134 0.000 1.463 236 D HN 0.106 nan 8.370 nan 0.000 0.573 237 S N 2.482 118.260 115.700 0.130 0.000 2.631 237 S HA 0.003 4.473 4.470 -0.000 0.000 0.217 237 S C 0.720 175.385 174.600 0.108 0.000 0.958 237 S CA -0.256 57.979 58.200 0.059 0.000 0.920 237 S CB -0.104 63.046 63.200 -0.083 0.000 0.776 237 S HN 0.450 nan 8.310 nan 0.000 0.517 238 K N 0.689 121.194 120.400 0.175 0.000 2.975 238 K HA -0.204 4.116 4.320 -0.000 0.000 0.257 238 K C 0.991 177.665 176.600 0.122 0.000 1.005 238 K CA 0.760 57.153 56.287 0.177 0.000 0.738 238 K CB -2.635 30.040 32.500 0.291 0.000 1.236 238 K HN 1.221 nan 8.250 nan 0.000 0.483 239 G N 0.017 108.862 108.800 0.076 0.000 2.166 239 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 239 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 239 G C 0.344 175.282 174.900 0.062 0.000 0.986 239 G CA 0.404 45.539 45.100 0.059 0.000 0.683 239 G HN 0.462 nan 8.290 nan 0.000 0.527 240 I N 1.104 121.708 120.570 0.056 0.000 2.618 240 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 240 I C 0.555 176.696 176.117 0.040 0.000 1.146 240 I CA -0.270 61.074 61.300 0.072 0.000 1.425 240 I CB 0.592 38.606 38.000 0.024 0.000 1.383 240 I HN 0.029 nan 8.210 nan 0.000 0.562 241 D N 7.325 127.778 120.400 0.089 0.000 2.346 241 D HA 0.096 4.735 4.640 -0.000 0.000 0.260 241 D C 0.493 176.868 176.300 0.125 0.000 1.252 241 D CA 0.145 54.193 54.000 0.081 0.000 0.895 241 D CB 0.932 41.790 40.800 0.097 0.000 1.097 241 D HN 0.421 nan 8.370 nan 0.000 0.489 242 L N 3.059 124.273 121.223 -0.015 0.000 2.653 242 L HA 0.084 4.423 4.340 -0.000 0.000 0.231 242 L C 0.928 177.728 176.870 -0.116 0.000 1.153 242 L CA -0.079 54.637 54.840 -0.206 0.000 0.933 242 L CB 0.009 41.863 42.059 -0.341 0.000 1.175 242 L HN 0.211 nan 8.230 nan 0.000 0.473 243 T N 2.077 116.653 114.554 0.036 0.000 2.902 243 T HA 0.169 4.519 4.350 -0.000 0.000 0.301 243 T C 0.075 174.855 174.700 0.134 0.000 1.012 243 T CA 0.160 62.292 62.100 0.054 0.000 1.151 243 T CB 0.224 69.125 68.868 0.056 0.000 0.946 243 T HN 0.509 nan 8.240 nan 0.000 0.542 244 N N -0.260 118.500 118.700 0.099 0.000 2.494 244 N HA 0.452 5.192 4.740 -0.000 0.000 0.270 244 N C -0.088 175.491 175.510 0.114 0.000 1.285 244 N CA -1.026 52.123 53.050 0.163 0.000 0.812 244 N CB 1.358 39.971 38.487 0.210 0.000 1.557 244 N HN 0.269 nan 8.380 nan 0.000 0.487 245 V N -3.235 116.762 119.914 0.138 0.000 3.477 245 V HA 0.370 4.490 4.120 -0.000 0.000 0.297 245 V C 0.676 176.929 176.094 0.265 0.000 1.433 245 V CA 0.978 63.315 62.300 0.062 0.000 1.052 245 V CB -0.346 31.490 31.823 0.022 0.000 0.895 245 V HN 0.970 nan 8.190 nan 0.000 0.438 246 T N -2.238 112.531 114.554 0.359 0.000 3.016 246 T HA 0.432 4.782 4.350 -0.000 0.000 0.271 246 T C 0.365 175.196 174.700 0.218 0.000 0.968 246 T CA 0.069 62.358 62.100 0.316 0.000 0.891 246 T CB -0.082 68.916 68.868 0.216 0.000 1.149 246 T HN 0.344 nan 8.240 nan 0.000 0.524 247 L N 2.941 124.294 121.223 0.217 0.000 2.504 247 L HA 0.415 4.755 4.340 -0.000 0.000 0.249 247 L C -1.739 174.950 176.870 -0.301 0.000 1.120 247 L CA -2.301 52.545 54.840 0.010 0.000 0.997 247 L CB 1.285 43.396 42.059 0.088 0.000 1.349 247 L HN -0.052 nan 8.230 nan 0.000 0.439 248 P HA -0.167 nan 4.420 nan 0.000 0.219 248 P C 0.473 177.484 177.300 -0.481 0.000 1.146 248 P CA 1.137 63.546 63.100 -1.152 0.000 0.808 248 P CB 0.415 31.629 31.700 -0.811 0.000 0.779 249 D N -0.268 119.969 120.400 -0.272 0.000 2.349 249 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 249 D C 0.864 177.084 176.300 -0.133 0.000 1.029 249 D CA 0.611 54.513 54.000 -0.164 0.000 0.879 249 D CB -0.219 40.507 40.800 -0.123 0.000 0.906 249 D HN 0.316 nan 8.370 nan 0.000 0.528 250 T N -1.886 112.591 114.554 -0.129 0.000 2.909 250 T HA 0.327 4.677 4.350 -0.000 0.000 0.286 250 T C -1.789 172.880 174.700 -0.052 0.000 1.002 250 T CA -1.612 60.421 62.100 -0.112 0.000 1.074 250 T CB 2.293 71.077 68.868 -0.140 0.000 0.984 250 T HN -0.261 nan 8.240 nan 0.000 0.495 251 P HA 0.024 nan 4.420 nan 0.000 0.226 251 P C 1.047 178.338 177.300 -0.016 0.000 1.153 251 P CA 0.770 63.846 63.100 -0.041 0.000 0.777 251 P CB -0.236 31.425 31.700 -0.065 0.000 0.794 252 T N -5.717 108.820 114.554 -0.027 0.000 3.176 252 T HA 0.107 4.457 4.350 -0.000 0.000 0.263 252 T C 0.180 174.907 174.700 0.045 0.000 1.021 252 T CA -0.684 61.406 62.100 -0.016 0.000 0.905 252 T CB -1.039 67.784 68.868 -0.075 0.000 1.057 252 T HN -0.091 nan 8.240 nan 0.000 0.558 253 Y N 2.579 122.848 120.300 -0.051 0.000 2.511 253 Y HA 0.431 4.981 4.550 -0.000 0.000 0.332 253 Y C 0.214 176.108 175.900 -0.010 0.000 1.177 253 Y CA -0.399 57.687 58.100 -0.023 0.000 1.422 253 Y CB 0.542 38.989 38.460 -0.022 0.000 1.271 253 Y HN 0.251 nan 8.280 nan 0.000 0.550 254 S N 6.255 121.631 115.700 -0.541 0.000 2.382 254 S HA 0.219 4.689 4.470 -0.000 0.000 0.228 254 S C 0.228 174.548 174.600 -0.467 0.000 0.996 254 S CA -0.831 57.085 58.200 -0.473 0.000 1.094 254 S CB 0.369 63.455 63.200 -0.191 0.000 1.209 254 S HN 0.917 nan 8.310 nan 0.000 0.420 255 K N 2.215 122.257 120.400 -0.597 0.000 2.113 255 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 255 K C 2.289 178.795 176.600 -0.157 0.000 1.047 255 K CA 1.624 57.732 56.287 -0.298 0.000 0.928 255 K CB -0.279 32.100 32.500 -0.202 0.000 0.716 255 K HN 0.732 nan 8.250 nan 0.000 0.446 256 A N 1.470 124.202 122.820 -0.146 0.000 1.948 256 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 256 A C 2.330 179.870 177.584 -0.072 0.000 1.177 256 A CA 2.024 54.006 52.037 -0.091 0.000 0.636 256 A CB -0.770 18.181 19.000 -0.081 0.000 0.815 256 A HN 0.395 nan 8.150 nan 0.000 0.449 257 A N -0.777 121.997 122.820 -0.077 0.000 1.997 257 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 257 A C 2.440 179.999 177.584 -0.042 0.000 1.172 257 A CA 2.392 54.401 52.037 -0.046 0.000 0.645 257 A CB -0.976 18.005 19.000 -0.031 0.000 0.813 257 A HN 0.606 nan 8.150 nan 0.000 0.454 258 S N -0.522 115.150 115.700 -0.046 0.000 2.368 258 S HA -0.166 4.303 4.470 -0.000 0.000 0.224 258 S C 1.600 176.158 174.600 -0.070 0.000 1.029 258 S CA 1.550 59.721 58.200 -0.048 0.000 0.988 258 S CB -0.488 62.694 63.200 -0.029 0.000 0.838 258 S HN 0.595 nan 8.310 nan 0.000 0.462 259 D N 1.371 121.736 120.400 -0.059 0.000 2.218 259 D HA 0.024 4.663 4.640 -0.000 0.000 0.204 259 D C 1.848 178.110 176.300 -0.063 0.000 0.976 259 D CA 1.112 55.078 54.000 -0.056 0.000 0.853 259 D CB -0.410 40.363 40.800 -0.044 0.000 0.939 259 D HN 0.485 nan 8.370 nan 0.000 0.481 260 A N 0.269 123.051 122.820 -0.063 0.000 2.206 260 A HA 0.020 4.339 4.320 -0.000 0.000 0.211 260 A C 0.836 178.371 177.584 -0.083 0.000 1.158 260 A CA 0.017 52.020 52.037 -0.057 0.000 0.761 260 A CB -0.143 18.834 19.000 -0.038 0.000 0.801 260 A HN 0.043 nan 8.150 nan 0.000 0.473 261 I N 1.270 121.756 120.570 -0.141 0.000 2.496 261 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 261 I C -2.201 173.802 176.117 -0.190 0.000 1.080 261 I CA -2.668 58.484 61.300 -0.247 0.000 1.404 261 I CB -0.017 37.685 38.000 -0.496 0.000 1.403 261 I HN 0.004 nan 8.210 nan 0.000 0.539 262 P HA 0.182 nan 4.420 nan 0.000 0.271 262 P C -2.427 174.815 177.300 -0.096 0.000 1.233 262 P CA -0.793 62.255 63.100 -0.087 0.000 0.789 262 P CB -0.478 31.198 31.700 -0.039 0.000 0.951 263 P HA 0.089 nan 4.420 nan 0.000 0.272 263 P C -0.612 176.679 177.300 -0.016 0.000 1.230 263 P CA -0.225 62.852 63.100 -0.037 0.000 0.788 263 P CB 0.225 31.913 31.700 -0.020 0.000 0.949 264 A N 1.966 124.785 122.820 -0.002 0.000 2.587 264 A HA 0.251 4.570 4.320 -0.000 0.000 0.235 264 A C 0.787 178.389 177.584 0.030 0.000 1.044 264 A CA 0.646 52.698 52.037 0.025 0.000 0.754 264 A CB -0.831 18.186 19.000 0.028 0.000 0.968 264 A HN 0.559 nan 8.150 nan 0.000 0.509 265 S N 2.370 118.098 115.700 0.047 0.000 2.399 265 S HA 0.348 4.817 4.470 -0.000 0.000 0.198 265 S C -0.394 174.245 174.600 0.064 0.000 1.294 265 S CA -0.451 57.778 58.200 0.048 0.000 1.237 265 S CB -0.392 62.836 63.200 0.047 0.000 1.286 265 S HN 0.839 nan 8.310 nan 0.000 0.404 266 L N 2.337 123.598 121.223 0.063 0.000 2.462 266 L HA 0.416 4.755 4.340 -0.000 0.000 0.272 266 L C -0.279 176.630 176.870 0.066 0.000 1.166 266 L CA 0.319 55.206 54.840 0.078 0.000 0.880 266 L CB 0.408 42.508 42.059 0.069 0.000 1.142 266 L HN 0.397 nan 8.230 nan 0.000 0.473 267 K N 4.150 124.597 120.400 0.077 0.000 2.281 267 K HA 0.677 4.996 4.320 -0.000 0.000 0.242 267 K C -0.483 176.147 176.600 0.050 0.000 0.971 267 K CA -0.911 55.410 56.287 0.058 0.000 0.834 267 K CB 1.661 34.196 32.500 0.058 0.000 1.181 267 K HN 0.700 nan 8.250 nan 0.000 0.435 268 A N 1.454 124.294 122.820 0.034 0.000 2.520 268 A HA 0.025 4.345 4.320 -0.000 0.000 0.235 268 A C -0.545 177.048 177.584 0.015 0.000 1.065 268 A CA -0.076 51.975 52.037 0.024 0.000 0.764 268 A CB -0.154 18.857 19.000 0.018 0.000 1.002 268 A HN 0.670 nan 8.150 nan 0.000 0.502 269 D N 0.998 121.399 120.400 0.001 0.000 2.583 269 D HA 0.333 4.973 4.640 -0.000 0.000 0.232 269 D C 0.692 176.986 176.300 -0.010 0.000 1.128 269 D CA 1.475 55.461 54.000 -0.023 0.000 0.859 269 D CB 0.455 41.243 40.800 -0.020 0.000 1.169 269 D HN 0.753 nan 8.370 nan 0.000 0.481 270 A N 4.132 126.943 122.820 -0.014 0.000 2.386 270 A HA 0.456 4.776 4.320 -0.000 0.000 0.248 270 A C -2.072 175.518 177.584 0.010 0.000 1.082 270 A CA -1.072 50.968 52.037 0.006 0.000 0.789 270 A CB -0.036 18.974 19.000 0.017 0.000 1.025 270 A HN 0.356 nan 8.150 nan 0.000 0.490 271 P HA 0.312 nan 4.420 nan 0.000 0.269 271 P C -0.784 176.515 177.300 -0.000 0.000 1.215 271 P CA 0.176 63.276 63.100 0.001 0.000 0.780 271 P CB 0.376 32.075 31.700 -0.002 0.000 0.898 272 I N 0.812 121.360 120.570 -0.037 0.000 2.412 272 I HA 0.219 4.389 4.170 -0.000 0.000 0.296 272 I C 0.608 176.638 176.117 -0.145 0.000 0.987 272 I CA -0.789 60.438 61.300 -0.120 0.000 1.180 272 I CB 1.273 39.151 38.000 -0.204 0.000 1.340 272 I HN 0.313 nan 8.210 nan 0.000 0.455 273 D N 4.795 125.094 120.400 -0.169 0.000 2.525 273 D HA -0.059 4.581 4.640 -0.000 0.000 0.235 273 D C 1.001 177.225 176.300 -0.127 0.000 1.137 273 D CA 0.250 54.180 54.000 -0.117 0.000 0.868 273 D CB 0.915 41.656 40.800 -0.099 0.000 1.180 273 D HN 0.306 nan 8.370 nan 0.000 0.465 274 K N 1.656 122.011 120.400 -0.075 0.000 2.360 274 K HA -0.104 4.215 4.320 -0.000 0.000 0.201 274 K C 2.008 178.576 176.600 -0.055 0.000 1.046 274 K CA 0.740 56.989 56.287 -0.063 0.000 0.945 274 K CB -0.538 31.936 32.500 -0.043 0.000 0.750 274 K HN 0.563 nan 8.250 nan 0.000 0.464 275 S N 1.097 116.770 115.700 -0.046 0.000 2.400 275 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 275 S C 1.838 176.440 174.600 0.004 0.000 1.025 275 S CA 0.808 59.002 58.200 -0.009 0.000 0.993 275 S CB -0.285 62.925 63.200 0.017 0.000 0.808 275 S HN 0.078 nan 8.310 nan 0.000 0.478 276 I N 2.947 123.472 120.570 -0.074 0.000 2.756 276 I HA -0.066 4.104 4.170 -0.000 0.000 0.262 276 I C 1.503 177.622 176.117 0.004 0.000 1.225 276 I CA 0.693 61.952 61.300 -0.068 0.000 1.472 276 I CB -1.538 36.272 38.000 -0.317 0.000 1.094 276 I HN 0.211 nan 8.210 nan 0.000 0.454 277 D N 1.141 121.525 120.400 -0.027 0.000 2.182 277 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 277 D C 1.356 177.647 176.300 -0.015 0.000 0.986 277 D CA 0.750 54.727 54.000 -0.037 0.000 0.847 277 D CB -0.173 40.590 40.800 -0.062 0.000 0.942 277 D HN 0.306 nan 8.370 nan 0.000 0.467 278 K N 0.465 120.884 120.400 0.031 0.000 2.484 278 K HA -0.093 4.227 4.320 -0.000 0.000 0.280 278 K C -0.514 176.161 176.600 0.126 0.000 1.013 278 K CA -0.233 56.058 56.287 0.006 0.000 1.029 278 K CB 0.377 32.802 32.500 -0.126 0.000 0.902 278 K HN -0.080 nan 8.250 nan 0.000 0.481 279 W N 6.116 127.382 121.300 -0.057 0.000 2.358 279 W HA 0.227 4.887 4.660 -0.001 0.000 0.307 279 W C -1.003 175.438 176.519 -0.129 0.000 1.203 279 W CA -1.070 56.258 57.345 -0.028 0.000 1.279 279 W CB -0.094 29.363 29.460 -0.005 0.000 1.264 279 W HN 0.427 nan 8.180 nan 0.000 0.474 280 F N 5.395 125.447 119.950 0.171 0.000 2.411 280 F HA 0.274 4.801 4.527 -0.000 0.000 0.350 280 F C -0.137 175.538 175.800 -0.208 0.000 1.114 280 F CA -0.361 57.674 58.000 0.059 0.000 1.135 280 F CB 0.303 39.336 39.000 0.056 0.000 1.120 280 F HN -0.030 nan 8.300 nan 0.000 0.495 281 F N 4.625 124.616 119.950 0.069 0.000 2.361 281 F HA 0.480 5.006 4.527 -0.001 0.000 0.364 281 F C 0.277 176.103 175.800 0.044 0.000 1.120 281 F CA -0.631 57.355 58.000 -0.024 0.000 1.102 281 F CB 0.451 39.332 39.000 -0.198 0.000 1.183 281 F HN 0.254 nan 8.300 nan 0.000 0.476 282 I N 0.000 120.663 120.570 0.155 0.000 2.984 282 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 282 I CA 0.000 61.367 61.300 0.112 0.000 1.566 282 I CB 0.000 38.038 38.000 0.064 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494