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 3c7p_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.444 175.328 0.194 0.000 0.993 3 H CA 0.000 56.120 56.048 0.120 0.000 1.023 3 H CB 0.000 29.788 29.762 0.043 0.000 1.292 4 H N 0.077 119.050 119.070 -0.162 0.000 2.607 4 H HA 0.183 4.712 4.556 -0.045 0.000 0.367 4 H C 0.608 175.816 175.328 -0.200 0.000 1.181 4 H CA -0.785 55.184 56.048 -0.131 0.000 1.402 4 H CB 0.784 30.448 29.762 -0.164 0.000 1.474 4 H HN 0.431 nan 8.280 nan 0.000 0.596 5 W N 1.922 123.186 121.300 -0.060 0.000 2.148 5 W HA 0.464 5.136 4.660 0.019 0.000 0.347 5 W C -0.489 175.894 176.519 -0.227 0.000 1.288 5 W CA -0.022 57.243 57.345 -0.134 0.000 1.252 5 W CB 0.066 29.366 29.460 -0.266 0.000 1.156 5 W HN 0.909 nan 8.180 nan 0.000 0.580 6 G N 1.239 110.099 108.800 0.100 0.000 2.694 6 G HA2 0.380 4.328 3.960 -0.020 0.000 0.246 6 G HA3 0.380 4.328 3.960 -0.020 0.000 0.246 6 G C -1.798 173.052 174.900 -0.083 0.000 1.205 6 G CA -0.726 44.242 45.100 -0.220 0.000 0.891 6 G HN 0.471 nan 8.290 nan 0.000 0.515 7 Y N 0.796 121.040 120.300 -0.094 0.000 2.682 7 Y HA 0.462 4.993 4.550 -0.033 0.000 0.251 7 Y C 1.483 177.294 175.900 -0.147 0.000 1.172 7 Y CA -0.151 57.906 58.100 -0.071 0.000 1.186 7 Y CB 1.067 39.476 38.460 -0.086 0.000 1.216 7 Y HN 0.651 nan 8.280 nan 0.000 0.540 8 G N 0.186 108.953 108.800 -0.055 0.000 2.557 8 G HA2 0.132 4.080 3.960 -0.020 0.000 0.292 8 G HA3 0.132 4.080 3.960 -0.020 0.000 0.292 8 G C 0.838 175.699 174.900 -0.063 0.000 1.237 8 G CA -0.418 44.651 45.100 -0.051 0.000 0.978 8 G HN 0.220 nan 8.290 nan 0.000 0.498 9 K N -1.241 119.095 120.400 -0.107 0.000 2.147 9 K HA -0.118 4.189 4.320 -0.020 0.000 0.205 9 K C 1.621 178.066 176.600 -0.257 0.000 1.049 9 K CA 1.565 57.725 56.287 -0.211 0.000 0.936 9 K CB -0.084 32.207 32.500 -0.348 0.000 0.722 9 K HN 0.561 nan 8.250 nan 0.000 0.446 10 H N -0.974 118.084 119.070 -0.020 0.000 2.575 10 H HA 0.116 4.658 4.556 -0.023 0.000 0.267 10 H C 0.292 175.337 175.328 -0.471 0.000 0.966 10 H CA 0.784 56.710 56.048 -0.204 0.000 1.165 10 H CB 0.493 30.243 29.762 -0.021 0.000 1.433 10 H HN 0.459 nan 8.280 nan 0.000 0.544 11 N N -0.201 118.405 118.700 -0.156 0.000 2.167 11 N HA 0.060 4.788 4.740 -0.020 0.000 0.234 11 N C 0.830 176.420 175.510 0.133 0.000 1.312 11 N CA 0.046 53.043 53.050 -0.088 0.000 0.861 11 N CB -0.087 38.236 38.487 -0.275 0.000 1.217 11 N HN 0.036 nan 8.380 nan 0.000 0.504 12 G N 1.364 110.200 108.800 0.060 0.000 2.570 12 G HA2 0.289 4.237 3.960 -0.020 0.000 0.276 12 G HA3 0.289 4.237 3.960 -0.020 0.000 0.276 12 G C -1.460 172.991 174.900 -0.749 0.000 1.346 12 G CA -1.074 43.925 45.100 -0.168 0.000 1.034 12 G HN -0.073 nan 8.290 nan 0.000 0.512 13 P HA -0.137 nan 4.420 nan 0.000 0.218 13 P C 1.492 178.291 177.300 -0.835 0.000 1.152 13 P CA 1.191 63.202 63.100 -1.815 0.000 0.857 13 P CB 0.231 31.243 31.700 -1.146 0.000 0.787 14 E N -2.114 117.798 120.200 -0.479 0.000 2.478 14 E HA -0.117 4.220 4.350 -0.020 0.000 0.198 14 E C 1.494 177.974 176.600 -0.200 0.000 1.046 14 E CA 0.851 57.079 56.400 -0.287 0.000 0.870 14 E CB -0.600 28.919 29.700 -0.302 0.000 0.818 14 E HN 0.551 nan 8.360 nan 0.000 0.527 15 H N -2.024 117.003 119.070 -0.072 0.000 2.729 15 H HA 0.025 4.570 4.556 -0.019 0.000 0.263 15 H C 1.251 176.668 175.328 0.148 0.000 0.961 15 H CA -0.041 56.041 56.048 0.056 0.000 1.217 15 H CB 0.179 30.007 29.762 0.109 0.000 1.447 15 H HN 0.193 nan 8.280 nan 0.000 0.496 16 W N 2.052 123.436 121.300 0.140 0.000 2.331 16 W HA -0.177 4.471 4.660 -0.020 0.000 0.291 16 W C 2.429 179.026 176.519 0.129 0.000 1.214 16 W CA 1.506 58.929 57.345 0.130 0.000 1.228 16 W CB -1.332 28.138 29.460 0.016 0.000 1.135 16 W HN 0.580 nan 8.180 nan 0.000 0.537 17 H N -0.676 118.569 119.070 0.291 0.000 2.457 17 H HA -0.054 4.490 4.556 -0.020 0.000 0.297 17 H C 1.839 177.236 175.328 0.115 0.000 1.092 17 H CA 1.917 58.071 56.048 0.176 0.000 1.309 17 H CB -0.656 29.162 29.762 0.092 0.000 1.382 17 H HN 0.044 nan 8.280 nan 0.000 0.535 18 K N 0.015 120.128 120.400 -0.478 0.000 2.057 18 K HA -0.111 4.197 4.320 -0.020 0.000 0.206 18 K C 1.289 177.778 176.600 -0.184 0.000 1.050 18 K CA 1.526 57.626 56.287 -0.312 0.000 0.935 18 K CB 0.109 32.446 32.500 -0.272 0.000 0.715 18 K HN 0.348 nan 8.250 nan 0.000 0.439 19 D N -0.819 119.445 120.400 -0.227 0.000 2.271 19 D HA 0.028 4.655 4.640 -0.020 0.000 0.206 19 D C -0.333 175.426 176.300 -0.901 0.000 0.967 19 D CA 0.722 54.379 54.000 -0.571 0.000 0.867 19 D CB 0.409 40.750 40.800 -0.765 0.000 0.960 19 D HN 0.018 nan 8.370 nan 0.000 0.509 20 F N -0.286 119.652 119.950 -0.020 0.000 2.686 20 F HA 0.317 4.831 4.527 -0.022 0.000 0.365 20 F C -1.842 173.979 175.800 0.034 0.000 1.196 20 F CA -2.088 55.894 58.000 -0.029 0.000 1.198 20 F CB 1.937 40.873 39.000 -0.106 0.000 1.454 20 F HN -0.246 nan 8.300 nan 0.000 0.539 21 P HA -0.202 nan 4.420 nan 0.000 0.218 21 P C 1.999 179.378 177.300 0.133 0.000 1.146 21 P CA 1.291 64.471 63.100 0.132 0.000 0.813 21 P CB 0.382 32.126 31.700 0.073 0.000 0.778 22 I N -1.200 119.446 120.570 0.127 0.000 3.010 22 I HA -0.196 3.962 4.170 -0.020 0.000 0.271 22 I C 1.731 177.912 176.117 0.106 0.000 1.293 22 I CA 0.511 61.870 61.300 0.098 0.000 1.452 22 I CB -0.163 37.884 38.000 0.078 0.000 1.082 22 I HN -0.094 nan 8.210 nan 0.000 0.484 23 A N 0.450 123.361 122.820 0.153 0.000 2.076 23 A HA -0.185 4.123 4.320 -0.020 0.000 0.220 23 A C 1.922 179.570 177.584 0.106 0.000 1.160 23 A CA 1.322 53.456 52.037 0.163 0.000 0.653 23 A CB -0.276 18.883 19.000 0.266 0.000 0.801 23 A HN 0.471 nan 8.150 nan 0.000 0.455 24 K N -0.073 120.377 120.400 0.083 0.000 2.576 24 K HA 0.252 4.560 4.320 -0.020 0.000 0.209 24 K C 0.886 177.506 176.600 0.035 0.000 1.049 24 K CA 0.055 56.361 56.287 0.032 0.000 1.140 24 K CB 0.627 33.124 32.500 -0.005 0.000 0.871 24 K HN 0.379 nan 8.250 nan 0.000 0.479 25 G N 0.879 109.711 108.800 0.052 0.000 2.583 25 G HA2 -0.047 3.901 3.960 -0.020 0.000 0.275 25 G HA3 -0.047 3.901 3.960 -0.020 0.000 0.275 25 G C 0.559 175.487 174.900 0.046 0.000 1.342 25 G CA -0.302 44.827 45.100 0.050 0.000 1.030 25 G HN 0.110 nan 8.290 nan 0.000 0.520 26 E N -0.563 119.667 120.200 0.050 0.000 2.442 26 E HA -0.007 4.331 4.350 -0.020 0.000 0.195 26 E C 1.246 177.890 176.600 0.073 0.000 1.030 26 E CA 0.340 56.771 56.400 0.052 0.000 0.869 26 E CB 0.284 30.012 29.700 0.046 0.000 0.857 26 E HN 0.644 nan 8.360 nan 0.000 0.505 27 R N 0.505 121.061 120.500 0.093 0.000 2.638 27 R HA 0.283 4.610 4.340 -0.020 0.000 0.269 27 R C -0.140 176.258 176.300 0.165 0.000 1.393 27 R CA -0.412 55.772 56.100 0.140 0.000 1.531 27 R CB 0.368 30.756 30.300 0.146 0.000 1.327 27 R HN -0.231 nan 8.270 nan 0.000 0.709 28 Q N 0.902 120.781 119.800 0.132 0.000 2.260 28 Q HA 0.414 4.742 4.340 -0.020 0.000 0.242 28 Q C -0.436 175.649 176.000 0.142 0.000 0.932 28 Q CA -0.158 55.721 55.803 0.127 0.000 0.891 28 Q CB 2.146 30.933 28.738 0.082 0.000 1.222 28 Q HN 0.362 nan 8.270 nan 0.000 0.453 29 S N 1.988 117.763 115.700 0.125 0.000 2.599 29 S HA 0.653 5.111 4.470 -0.020 0.000 0.294 29 S C -2.347 172.208 174.600 -0.075 0.000 1.094 29 S CA -1.116 57.091 58.200 0.012 0.000 0.931 29 S CB 2.114 65.310 63.200 -0.007 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.511 nan 4.420 nan 0.000 0.293 30 P C -0.970 176.144 177.300 -0.309 0.000 1.304 30 P CA -0.427 62.307 63.100 -0.611 0.000 0.767 30 P CB 0.577 31.709 31.700 -0.946 0.000 1.247 31 V N -4.421 115.314 119.914 -0.299 0.000 3.159 31 V HA 0.554 4.662 4.120 -0.020 0.000 0.308 31 V C -0.858 175.163 176.094 -0.123 0.000 1.190 31 V CA -1.090 61.086 62.300 -0.205 0.000 1.037 31 V CB 1.457 33.062 31.823 -0.365 0.000 1.060 31 V HN 0.444 nan 8.190 nan 0.000 0.437 32 D N 0.904 121.231 120.400 -0.122 0.000 2.304 32 D HA 0.441 5.069 4.640 -0.020 0.000 0.250 32 D C -0.400 175.803 176.300 -0.161 0.000 1.107 32 D CA -0.137 53.804 54.000 -0.099 0.000 0.885 32 D CB 1.018 41.764 40.800 -0.090 0.000 1.192 32 D HN 0.662 nan 8.370 nan 0.000 0.436 33 I N 3.270 123.725 120.570 -0.191 0.000 2.307 33 I HA 0.116 4.274 4.170 -0.020 0.000 0.287 33 I C -0.093 175.806 176.117 -0.363 0.000 1.054 33 I CA -0.640 60.447 61.300 -0.355 0.000 1.218 33 I CB 1.012 38.671 38.000 -0.569 0.000 1.398 33 I HN 0.363 nan 8.210 nan 0.000 0.475 34 D N 5.369 125.610 120.400 -0.265 0.000 2.374 34 D HA 0.004 4.632 4.640 -0.020 0.000 0.240 34 D C 1.518 177.692 176.300 -0.210 0.000 1.229 34 D CA -0.139 53.756 54.000 -0.175 0.000 0.895 34 D CB 1.141 41.890 40.800 -0.086 0.000 1.046 34 D HN 0.664 nan 8.370 nan 0.000 0.498 35 T N 1.399 115.795 114.554 -0.263 0.000 2.849 35 T HA -0.211 4.127 4.350 -0.020 0.000 0.270 35 T C 1.473 176.078 174.700 -0.158 0.000 1.066 35 T CA 1.090 63.067 62.100 -0.204 0.000 1.130 35 T CB -0.254 68.517 68.868 -0.161 0.000 0.864 35 T HN 0.472 nan 8.240 nan 0.000 0.481 36 H N 0.543 119.628 119.070 0.025 0.000 2.482 36 H HA 0.156 4.700 4.556 -0.020 0.000 0.286 36 H C 2.173 177.512 175.328 0.018 0.000 1.017 36 H CA 1.498 57.566 56.048 0.034 0.000 1.322 36 H CB -0.168 29.605 29.762 0.018 0.000 1.426 36 H HN 0.441 nan 8.280 nan 0.000 0.546 37 T N 0.509 115.115 114.554 0.087 0.000 3.054 37 T HA 0.209 4.547 4.350 -0.020 0.000 0.259 37 T C 1.113 175.828 174.700 0.025 0.000 1.092 37 T CA 0.291 62.417 62.100 0.044 0.000 1.121 37 T CB -0.044 68.831 68.868 0.013 0.000 0.912 37 T HN 0.307 nan 8.240 nan 0.000 0.489 38 A N 2.022 124.849 122.820 0.012 0.000 2.511 38 A HA 0.395 4.703 4.320 -0.020 0.000 0.242 38 A C 0.280 177.895 177.584 0.052 0.000 1.069 38 A CA 0.051 52.111 52.037 0.040 0.000 0.763 38 A CB 0.120 19.170 19.000 0.082 0.000 1.001 38 A HN 0.318 nan 8.150 nan 0.000 0.498 39 K N 2.148 122.571 120.400 0.038 0.000 2.270 39 K HA 0.356 4.664 4.320 -0.020 0.000 0.255 39 K C -0.953 175.638 176.600 -0.014 0.000 0.936 39 K CA -0.634 55.666 56.287 0.022 0.000 0.809 39 K CB 1.020 33.531 32.500 0.018 0.000 1.131 39 K HN 0.722 nan 8.250 nan 0.000 0.427 40 Y N 2.885 123.105 120.300 -0.134 0.000 2.610 40 Y HA -0.022 4.515 4.550 -0.020 0.000 0.332 40 Y C -0.388 175.450 175.900 -0.104 0.000 1.201 40 Y CA 0.391 58.380 58.100 -0.185 0.000 1.465 40 Y CB 0.671 39.030 38.460 -0.170 0.000 1.283 40 Y HN 0.556 nan 8.280 nan 0.000 0.563 41 D N 8.041 127.924 120.400 -0.861 0.000 2.440 41 D HA 0.302 4.930 4.640 -0.020 0.000 0.239 41 D C -2.230 173.533 176.300 -0.895 0.000 1.084 41 D CA -2.589 51.013 54.000 -0.663 0.000 0.843 41 D CB 1.995 42.616 40.800 -0.298 0.000 1.097 41 D HN 0.335 nan 8.370 nan 0.000 0.531 42 P HA -0.071 nan 4.420 nan 0.000 0.223 42 P C 1.209 178.402 177.300 -0.179 0.000 1.151 42 P CA 0.697 63.570 63.100 -0.379 0.000 0.787 42 P CB 0.255 31.874 31.700 -0.134 0.000 0.788 43 S N -1.127 114.477 115.700 -0.161 0.000 2.481 43 S HA -0.025 4.433 4.470 -0.020 0.000 0.231 43 S C 0.835 175.400 174.600 -0.058 0.000 0.996 43 S CA 0.216 58.368 58.200 -0.080 0.000 0.942 43 S CB -1.293 61.871 63.200 -0.060 0.000 0.768 43 S HN 0.042 nan 8.310 nan 0.000 0.520 44 L N 2.354 123.526 121.223 -0.084 0.000 2.462 44 L HA 0.220 4.548 4.340 -0.020 0.000 0.272 44 L C 0.530 177.407 176.870 0.013 0.000 1.166 44 L CA -0.053 54.778 54.840 -0.014 0.000 0.880 44 L CB 0.404 42.460 42.059 -0.005 0.000 1.142 44 L HN 0.178 nan 8.230 nan 0.000 0.473 45 K N 4.037 124.456 120.400 0.031 0.000 2.098 45 K HA 0.384 4.692 4.320 -0.020 0.000 0.244 45 K C -2.288 174.343 176.600 0.052 0.000 1.014 45 K CA -1.762 54.541 56.287 0.027 0.000 0.917 45 K CB 0.313 32.818 32.500 0.009 0.000 1.072 45 K HN 0.266 nan 8.250 nan 0.000 0.477 46 P HA -0.060 nan 4.420 nan 0.000 0.265 46 P C -0.880 176.437 177.300 0.027 0.000 1.193 46 P CA -0.168 62.958 63.100 0.043 0.000 0.765 46 P CB 0.356 32.066 31.700 0.016 0.000 0.823 47 L N 3.251 124.505 121.223 0.052 0.000 2.380 47 L HA 0.391 4.719 4.340 -0.020 0.000 0.273 47 L C 0.118 176.935 176.870 -0.087 0.000 1.138 47 L CA 0.523 55.339 54.840 -0.041 0.000 0.832 47 L CB 0.665 42.697 42.059 -0.045 0.000 1.124 47 L HN 0.226 nan 8.230 nan 0.000 0.454 48 S N 4.226 119.841 115.700 -0.140 0.000 2.707 48 S HA 0.614 5.072 4.470 -0.020 0.000 0.312 48 S C -1.139 173.327 174.600 -0.223 0.000 1.116 48 S CA -0.653 57.458 58.200 -0.148 0.000 1.078 48 S CB 0.698 63.833 63.200 -0.109 0.000 0.997 48 S HN 0.413 nan 8.310 nan 0.000 0.477 49 V N 5.159 124.908 119.914 -0.276 0.000 2.293 49 V HA 0.433 4.541 4.120 -0.020 0.000 0.275 49 V C -0.136 175.705 176.094 -0.421 0.000 1.021 49 V CA -0.575 61.444 62.300 -0.469 0.000 0.815 49 V CB 1.116 32.587 31.823 -0.586 0.000 1.025 49 V HN 0.860 nan 8.190 nan 0.000 0.448 50 S N 4.694 120.218 115.700 -0.293 0.000 2.505 50 S HA 0.448 4.905 4.470 -0.020 0.000 0.280 50 S C 0.180 174.834 174.600 0.091 0.000 1.197 50 S CA -0.434 57.701 58.200 -0.108 0.000 1.138 50 S CB 0.040 63.211 63.200 -0.049 0.000 1.010 50 S HN 0.740 nan 8.310 nan 0.000 0.480 51 Y N 0.848 121.124 120.300 -0.040 0.000 2.555 51 Y HA 0.004 4.544 4.550 -0.018 0.000 0.259 51 Y C 1.731 177.621 175.900 -0.018 0.000 1.179 51 Y CA -0.621 57.457 58.100 -0.037 0.000 1.230 51 Y CB 0.132 38.566 38.460 -0.043 0.000 1.146 51 Y HN 0.616 nan 8.280 nan 0.000 0.526 52 D N 0.352 120.827 120.400 0.125 0.000 2.133 52 D HA -0.262 4.366 4.640 -0.020 0.000 0.195 52 D C 1.210 177.547 176.300 0.063 0.000 0.997 52 D CA 1.514 55.555 54.000 0.069 0.000 0.840 52 D CB -0.265 40.555 40.800 0.034 0.000 0.947 52 D HN 0.285 nan 8.370 nan 0.000 0.452 53 Q N -0.029 119.810 119.800 0.066 0.000 2.222 53 Q HA 0.373 4.701 4.340 -0.020 0.000 0.206 53 Q C -0.219 175.828 176.000 0.078 0.000 0.877 53 Q CA -0.286 55.552 55.803 0.057 0.000 0.958 53 Q CB 0.758 29.522 28.738 0.042 0.000 1.075 53 Q HN 0.392 nan 8.270 nan 0.000 0.483 54 A N 1.105 123.982 122.820 0.094 0.000 2.520 54 A HA 0.161 4.468 4.320 -0.020 0.000 0.245 54 A C 0.164 177.887 177.584 0.233 0.000 1.072 54 A CA 0.484 52.601 52.037 0.134 0.000 0.761 54 A CB 0.425 19.454 19.000 0.049 0.000 1.004 54 A HN 0.083 nan 8.150 nan 0.000 0.499 55 T N 2.170 116.912 114.554 0.312 0.000 2.934 55 T HA 0.493 4.831 4.350 -0.020 0.000 0.328 55 T C 0.171 174.962 174.700 0.151 0.000 1.068 55 T CA -0.009 62.211 62.100 0.200 0.000 1.018 55 T CB -0.379 68.554 68.868 0.109 0.000 1.009 55 T HN 1.167 nan 8.240 nan 0.000 0.471 56 S N 4.550 120.195 115.700 -0.092 0.000 2.603 56 S HA 0.532 4.990 4.470 -0.020 0.000 0.268 56 S C 0.897 175.353 174.600 -0.239 0.000 1.317 56 S CA -0.734 57.121 58.200 -0.575 0.000 1.012 56 S CB 0.997 63.866 63.200 -0.551 0.000 0.926 56 S HN 0.716 nan 8.310 nan 0.000 0.539 57 L N -0.141 120.948 121.223 -0.222 0.000 2.713 57 L HA 0.487 4.815 4.340 -0.020 0.000 0.223 57 L C 1.023 177.872 176.870 -0.036 0.000 1.040 57 L CA -0.078 54.710 54.840 -0.086 0.000 0.894 57 L CB 0.290 42.319 42.059 -0.051 0.000 1.361 57 L HN 0.733 nan 8.230 nan 0.000 0.490 58 R N 0.091 120.563 120.500 -0.048 0.000 2.692 58 R HA 0.541 4.869 4.340 -0.020 0.000 0.269 58 R C -2.104 174.156 176.300 -0.066 0.000 1.030 58 R CA -0.572 55.523 56.100 -0.008 0.000 0.882 58 R CB 2.855 33.142 30.300 -0.022 0.000 1.250 58 R HN -0.009 nan 8.270 nan 0.000 0.465 59 I N 3.475 123.981 120.570 -0.106 0.000 2.509 59 I HA 0.486 4.644 4.170 -0.020 0.000 0.293 59 I C -1.727 174.311 176.117 -0.133 0.000 1.020 59 I CA -1.078 60.083 61.300 -0.232 0.000 1.088 59 I CB 1.755 39.419 38.000 -0.561 0.000 1.267 59 I HN 0.596 nan 8.210 nan 0.000 0.430 60 L N 7.886 129.071 121.223 -0.065 0.000 2.408 60 L HA 0.537 4.865 4.340 -0.020 0.000 0.268 60 L C -1.304 175.594 176.870 0.047 0.000 0.986 60 L CA -0.324 54.507 54.840 -0.016 0.000 0.820 60 L CB 1.811 43.871 42.059 0.001 0.000 1.303 60 L HN 0.600 nan 8.230 nan 0.000 0.411 61 N N 2.645 121.364 118.700 0.031 0.000 2.462 61 N HA 0.160 4.888 4.740 -0.020 0.000 0.242 61 N C -0.306 175.230 175.510 0.044 0.000 1.010 61 N CA -0.251 52.841 53.050 0.069 0.000 0.939 61 N CB 0.674 39.178 38.487 0.029 0.000 1.127 61 N HN 0.793 nan 8.380 nan 0.000 0.509 62 N N 2.910 121.646 118.700 0.061 0.000 2.268 62 N HA 0.152 4.879 4.740 -0.020 0.000 0.204 62 N C 1.043 176.491 175.510 -0.102 0.000 1.124 62 N CA 0.255 53.324 53.050 0.032 0.000 0.838 62 N CB 0.046 38.597 38.487 0.107 0.000 0.994 62 N HN 0.624 nan 8.380 nan 0.000 0.489 63 G N -0.384 108.352 108.800 -0.108 0.000 2.179 63 G HA2 -0.314 3.634 3.960 -0.020 0.000 0.260 63 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.260 63 G C 0.594 175.273 174.900 -0.368 0.000 0.977 63 G CA 0.666 45.613 45.100 -0.254 0.000 0.641 63 G HN 0.567 nan 8.290 nan 0.000 0.533 64 H N -0.875 118.306 119.070 0.185 0.000 3.067 64 H HA 0.639 5.219 4.556 0.040 0.000 0.241 64 H C 1.242 176.706 175.328 0.226 0.000 0.961 64 H CA 1.312 57.535 56.048 0.291 0.000 1.123 64 H CB 0.882 30.790 29.762 0.244 0.000 1.448 64 H HN 1.169 nan 8.280 nan 0.000 0.457 65 A N 0.786 123.735 122.820 0.214 0.000 2.483 65 A HA 0.475 4.783 4.320 -0.020 0.000 0.306 65 A C -1.885 175.815 177.584 0.194 0.000 1.137 65 A CA -0.670 51.435 52.037 0.113 0.000 0.626 65 A CB 0.348 19.322 19.000 -0.043 0.000 1.352 65 A HN 0.096 nan 8.150 nan 0.000 0.508 66 F N 0.124 120.184 119.950 0.184 0.000 2.520 66 F HA 0.762 5.264 4.527 -0.042 0.000 0.322 66 F C -0.619 175.214 175.800 0.055 0.000 1.103 66 F CA -0.976 57.054 58.000 0.049 0.000 0.926 66 F CB 1.210 40.171 39.000 -0.066 0.000 1.154 66 F HN 0.482 nan 8.300 nan 0.000 0.453 67 N N 2.229 121.017 118.700 0.146 0.000 2.372 67 N HA 0.545 5.273 4.740 -0.020 0.000 0.291 67 N C -1.608 173.844 175.510 -0.096 0.000 1.024 67 N CA -0.992 52.075 53.050 0.028 0.000 0.873 67 N CB 2.586 41.094 38.487 0.035 0.000 1.206 67 N HN 0.447 nan 8.380 nan 0.000 0.486 68 V N 2.631 122.330 119.914 -0.360 0.000 2.348 68 V HA 0.149 4.257 4.120 -0.020 0.000 0.270 68 V C -0.048 175.818 176.094 -0.381 0.000 1.037 68 V CA -0.411 61.556 62.300 -0.555 0.000 0.872 68 V CB 0.572 31.689 31.823 -1.176 0.000 1.002 68 V HN 0.660 nan 8.190 nan 0.000 0.464 69 E N 4.341 124.390 120.200 -0.252 0.000 2.277 69 E HA 0.621 4.959 4.350 -0.020 0.000 0.274 69 E C -1.263 175.189 176.600 -0.245 0.000 1.022 69 E CA -0.380 55.962 56.400 -0.098 0.000 0.853 69 E CB 1.568 31.242 29.700 -0.043 0.000 1.086 69 E HN 0.474 nan 8.360 nan 0.000 0.397 70 F N 0.351 120.283 119.950 -0.029 0.000 2.598 70 F HA 0.184 4.699 4.527 -0.020 0.000 0.327 70 F C 0.305 176.109 175.800 0.007 0.000 1.057 70 F CA -1.066 56.933 58.000 -0.001 0.000 0.957 70 F CB 1.218 40.208 39.000 -0.017 0.000 1.278 70 F HN 0.296 nan 8.300 nan 0.000 0.484 71 D N 1.743 122.262 120.400 0.199 0.000 2.352 71 D HA 0.070 4.698 4.640 -0.020 0.000 0.245 71 D C -0.256 176.135 176.300 0.151 0.000 1.224 71 D CA -0.013 54.067 54.000 0.132 0.000 0.879 71 D CB 0.554 41.411 40.800 0.095 0.000 1.057 71 D HN 0.586 nan 8.370 nan 0.000 0.491 72 D N 1.153 121.649 120.400 0.160 0.000 2.559 72 D HA -0.059 4.569 4.640 -0.020 0.000 0.234 72 D C 0.983 177.416 176.300 0.221 0.000 1.226 72 D CA -0.260 53.856 54.000 0.194 0.000 0.830 72 D CB -0.186 40.808 40.800 0.323 0.000 1.028 72 D HN 0.186 nan 8.370 nan 0.000 0.492 73 S N -1.140 114.650 115.700 0.149 0.000 2.561 73 S HA 0.017 4.475 4.470 -0.020 0.000 0.225 73 S C 0.722 175.387 174.600 0.108 0.000 0.977 73 S CA 0.067 58.346 58.200 0.133 0.000 0.926 73 S CB -0.075 63.179 63.200 0.090 0.000 0.769 73 S HN 0.294 nan 8.310 nan 0.000 0.533 74 Q N 0.015 119.866 119.800 0.085 0.000 2.501 74 Q HA 0.366 4.694 4.340 -0.020 0.000 0.288 74 Q C -1.824 174.185 176.000 0.015 0.000 1.051 74 Q CA -0.902 54.930 55.803 0.048 0.000 0.788 74 Q CB 1.262 30.024 28.738 0.039 0.000 1.469 74 Q HN 0.079 nan 8.270 nan 0.000 0.416 75 D N 1.826 122.219 120.400 -0.012 0.000 2.383 75 D HA 0.086 4.714 4.640 -0.020 0.000 0.245 75 D C -0.048 176.241 176.300 -0.018 0.000 1.263 75 D CA 0.390 54.363 54.000 -0.045 0.000 0.936 75 D CB 0.739 41.504 40.800 -0.057 0.000 1.053 75 D HN 0.257 nan 8.370 nan 0.000 0.507 76 K N 0.812 121.206 120.400 -0.010 0.000 3.334 76 K HA 0.276 4.584 4.320 -0.020 0.000 0.249 76 K C 0.215 176.831 176.600 0.028 0.000 1.231 76 K CA -0.201 56.096 56.287 0.017 0.000 1.266 76 K CB -0.657 31.866 32.500 0.039 0.000 2.012 76 K HN 0.186 nan 8.250 nan 0.000 0.440 77 A N 3.215 126.049 122.820 0.023 0.000 2.444 77 A HA 0.391 4.699 4.320 -0.020 0.000 0.287 77 A C 0.232 177.885 177.584 0.115 0.000 1.195 77 A CA -0.246 51.841 52.037 0.083 0.000 0.858 77 A CB -0.740 18.161 19.000 -0.165 0.000 1.117 77 A HN 0.221 nan 8.150 nan 0.000 0.521 78 V N 1.348 121.351 119.914 0.149 0.000 2.823 78 V HA 0.848 4.956 4.120 -0.020 0.000 0.312 78 V C -0.796 175.312 176.094 0.024 0.000 1.072 78 V CA -1.128 61.218 62.300 0.076 0.000 0.937 78 V CB 1.669 33.478 31.823 -0.023 0.000 1.013 78 V HN 0.807 nan 8.190 nan 0.000 0.430 79 L N 4.080 125.265 121.223 -0.063 0.000 2.341 79 L HA 0.888 5.216 4.340 -0.020 0.000 0.278 79 L C -0.296 176.469 176.870 -0.175 0.000 1.005 79 L CA -0.003 54.681 54.840 -0.260 0.000 0.818 79 L CB 1.330 42.991 42.059 -0.663 0.000 1.259 79 L HN 1.105 nan 8.230 nan 0.000 0.418 80 K N 3.167 123.462 120.400 -0.175 0.000 2.507 80 K HA 0.954 5.262 4.320 -0.020 0.000 0.284 80 K C -0.133 176.388 176.600 -0.132 0.000 1.038 80 K CA -0.568 55.654 56.287 -0.108 0.000 0.903 80 K CB 0.988 33.453 32.500 -0.058 0.000 1.531 80 K HN 1.004 nan 8.250 nan 0.000 0.430 81 G N -0.538 108.210 108.800 -0.087 0.000 2.642 81 G HA2 0.178 4.126 3.960 -0.020 0.000 0.231 81 G HA3 0.178 4.126 3.960 -0.020 0.000 0.231 81 G C 0.591 175.437 174.900 -0.091 0.000 1.338 81 G CA 0.325 45.383 45.100 -0.071 0.000 0.883 81 G HN 1.854 nan 8.290 nan 0.000 0.570 82 G N -0.812 107.970 108.800 -0.030 0.000 2.583 82 G HA2 -0.064 3.884 3.960 -0.020 0.000 0.292 82 G HA3 -0.064 3.884 3.960 -0.020 0.000 0.292 82 G C -0.337 174.571 174.900 0.013 0.000 1.203 82 G CA 1.711 46.828 45.100 0.027 0.000 0.987 82 G HN 1.603 nan 8.290 nan 0.000 0.554 83 P HA 0.250 nan 4.420 nan 0.000 0.255 83 P C 0.748 178.015 177.300 -0.056 0.000 1.248 83 P CA 0.217 63.307 63.100 -0.016 0.000 0.807 83 P CB 0.041 31.742 31.700 0.002 0.000 1.150 84 L N 0.796 121.953 121.223 -0.110 0.000 2.371 84 L HA 0.326 4.654 4.340 -0.020 0.000 0.272 84 L C 0.662 177.549 176.870 0.027 0.000 1.124 84 L CA -0.184 54.604 54.840 -0.086 0.000 0.816 84 L CB 0.323 42.246 42.059 -0.227 0.000 1.129 84 L HN -0.131 nan 8.230 nan 0.000 0.448 85 D N 2.245 122.714 120.400 0.117 0.000 2.414 85 D HA 0.517 5.145 4.640 -0.020 0.000 0.232 85 D C 0.227 176.587 176.300 0.099 0.000 1.070 85 D CA 0.586 54.635 54.000 0.082 0.000 0.839 85 D CB 1.467 42.306 40.800 0.065 0.000 1.079 85 D HN 0.726 nan 8.370 nan 0.000 0.521 86 G N 2.901 111.723 108.800 0.037 0.000 2.587 86 G HA2 -0.144 3.804 3.960 -0.020 0.000 0.212 86 G HA3 -0.144 3.804 3.960 -0.020 0.000 0.212 86 G C -0.582 174.324 174.900 0.009 0.000 1.327 86 G CA -0.425 44.659 45.100 -0.026 0.000 0.898 86 G HN 0.543 nan 8.290 nan 0.000 0.551 87 T N 0.674 115.166 114.554 -0.104 0.000 2.794 87 T HA 0.632 4.970 4.350 -0.020 0.000 0.280 87 T C -0.950 173.621 174.700 -0.215 0.000 0.987 87 T CA 0.021 62.069 62.100 -0.087 0.000 0.993 87 T CB 1.200 69.988 68.868 -0.133 0.000 0.939 87 T HN 0.484 nan 8.240 nan 0.000 0.449 88 Y N 1.535 121.710 120.300 -0.208 0.000 2.341 88 Y HA 0.505 5.042 4.550 -0.022 0.000 0.338 88 Y C 0.598 176.352 175.900 -0.243 0.000 0.965 88 Y CA -1.086 56.880 58.100 -0.224 0.000 1.108 88 Y CB 1.529 39.892 38.460 -0.161 0.000 1.180 88 Y HN 0.375 nan 8.280 nan 0.000 0.458 89 R N 3.407 123.672 120.500 -0.393 0.000 2.312 89 R HA 0.399 4.727 4.340 -0.020 0.000 0.311 89 R C -1.128 175.016 176.300 -0.261 0.000 1.004 89 R CA -0.998 54.850 56.100 -0.421 0.000 0.902 89 R CB 0.755 30.550 30.300 -0.842 0.000 1.073 89 R HN 0.706 nan 8.270 nan 0.000 0.457 90 L N 5.816 126.963 121.223 -0.126 0.000 2.462 90 L HA 0.097 4.425 4.340 -0.020 0.000 0.272 90 L C 0.387 177.102 176.870 -0.257 0.000 1.166 90 L CA 0.880 55.484 54.840 -0.394 0.000 0.880 90 L CB 0.682 42.383 42.059 -0.598 0.000 1.142 90 L HN 0.882 nan 8.230 nan 0.000 0.473 91 I N 2.470 122.918 120.570 -0.204 0.000 4.124 91 I HA 0.199 4.357 4.170 -0.020 0.000 0.311 91 I C -0.344 175.808 176.117 0.058 0.000 1.259 91 I CA 0.063 61.327 61.300 -0.059 0.000 1.315 91 I CB 0.245 38.086 38.000 -0.266 0.000 1.223 91 I HN 0.907 nan 8.210 nan 0.000 0.441 92 Q N 0.427 120.249 119.800 0.036 0.000 2.829 92 Q HA 0.378 4.705 4.340 -0.020 0.000 0.296 92 Q C -1.328 174.791 176.000 0.199 0.000 0.893 92 Q CA -0.816 55.101 55.803 0.191 0.000 0.772 92 Q CB 1.195 30.009 28.738 0.127 0.000 1.489 92 Q HN 0.140 nan 8.270 nan 0.000 0.420 93 F N -1.255 118.816 119.950 0.203 0.000 2.613 93 F HA 0.934 5.453 4.527 -0.014 0.000 0.310 93 F C -1.023 174.801 175.800 0.040 0.000 1.085 93 F CA -0.551 57.472 58.000 0.038 0.000 0.945 93 F CB 1.886 40.864 39.000 -0.038 0.000 1.298 93 F HN 0.918 nan 8.300 nan 0.000 0.455 94 H N -0.586 118.579 119.070 0.157 0.000 2.918 94 H HA 0.656 5.204 4.556 -0.014 0.000 0.303 94 H C -2.250 172.897 175.328 -0.301 0.000 1.380 94 H CA -1.120 54.867 56.048 -0.102 0.000 1.134 94 H CB 1.705 31.406 29.762 -0.101 0.000 1.842 94 H HN 0.651 nan 8.280 nan 0.000 0.533 95 F N -0.436 119.438 119.950 -0.127 0.000 2.640 95 F HA 0.520 5.030 4.527 -0.027 0.000 0.324 95 F C 0.055 175.859 175.800 0.006 0.000 1.077 95 F CA -0.675 57.348 58.000 0.038 0.000 0.965 95 F CB 1.807 40.986 39.000 0.298 0.000 1.351 95 F HN 0.418 nan 8.300 nan 0.000 0.487 96 H N -0.118 119.284 119.070 0.555 0.000 2.667 96 H HA 0.367 4.914 4.556 -0.015 0.000 0.353 96 H C -1.563 174.083 175.328 0.529 0.000 1.072 96 H CA -0.900 55.343 56.048 0.326 0.000 1.214 96 H CB 2.149 32.067 29.762 0.261 0.000 1.600 96 H HN 0.805 nan 8.280 nan 0.000 0.527 97 W N 1.601 123.138 121.300 0.396 0.000 3.042 97 W HA 0.692 5.330 4.660 -0.038 0.000 0.342 97 W C -0.734 175.984 176.519 0.331 0.000 1.240 97 W CA -1.308 56.229 57.345 0.319 0.000 1.166 97 W CB 0.496 30.163 29.460 0.344 0.000 1.469 97 W HN 0.687 nan 8.180 nan 0.000 0.579 98 G N -0.235 108.838 108.800 0.454 0.000 2.705 98 G HA2 0.426 4.374 3.960 -0.020 0.000 0.299 98 G HA3 0.426 4.374 3.960 -0.020 0.000 0.299 98 G C 0.219 175.344 174.900 0.376 0.000 1.315 98 G CA -0.409 44.919 45.100 0.380 0.000 1.045 98 G HN 0.932 nan 8.290 nan 0.000 0.517 99 S N -1.575 114.302 115.700 0.295 0.000 2.501 99 S HA 0.313 4.771 4.470 -0.020 0.000 0.220 99 S C 0.630 175.335 174.600 0.174 0.000 0.997 99 S CA 0.021 58.359 58.200 0.230 0.000 0.919 99 S CB -0.279 63.036 63.200 0.192 0.000 0.778 99 S HN 0.305 nan 8.310 nan 0.000 0.523 100 L N 0.598 121.917 121.223 0.161 0.000 2.376 100 L HA 0.497 4.825 4.340 -0.020 0.000 0.258 100 L C -0.084 176.837 176.870 0.086 0.000 1.013 100 L CA -0.937 53.966 54.840 0.105 0.000 0.822 100 L CB 1.550 43.660 42.059 0.086 0.000 1.388 100 L HN -0.190 nan 8.230 nan 0.000 0.413 101 D N 1.232 121.663 120.400 0.052 0.000 2.218 101 D HA -0.095 4.533 4.640 -0.020 0.000 0.204 101 D C 1.763 178.067 176.300 0.008 0.000 0.976 101 D CA 1.394 55.414 54.000 0.032 0.000 0.853 101 D CB 0.071 40.879 40.800 0.014 0.000 0.939 101 D HN 0.814 nan 8.370 nan 0.000 0.481 102 G N -0.151 108.647 108.800 -0.004 0.000 2.848 102 G HA2 -0.042 3.905 3.960 -0.020 0.000 0.208 102 G HA3 -0.042 3.905 3.960 -0.020 0.000 0.208 102 G C 0.439 175.290 174.900 -0.081 0.000 1.152 102 G CA 0.073 45.146 45.100 -0.044 0.000 0.789 102 G HN 0.376 nan 8.290 nan 0.000 0.531 103 Q N -3.407 116.349 119.800 -0.073 0.000 2.534 103 Q HA 0.595 4.923 4.340 -0.020 0.000 0.290 103 Q C 0.066 175.922 176.000 -0.240 0.000 0.991 103 Q CA -0.499 55.170 55.803 -0.223 0.000 0.783 103 Q CB 1.493 30.158 28.738 -0.122 0.000 1.470 103 Q HN 0.364 nan 8.270 nan 0.000 0.406 104 G N 0.603 108.998 108.800 -0.675 0.000 3.505 104 G HA2 -0.158 3.790 3.960 -0.020 0.000 0.210 104 G HA3 -0.158 3.790 3.960 -0.020 0.000 0.210 104 G C 0.071 174.797 174.900 -0.291 0.000 1.047 104 G CA 0.093 44.949 45.100 -0.408 0.000 0.884 104 G HN 1.133 nan 8.290 nan 0.000 0.434 105 S N 0.519 116.114 115.700 -0.174 0.000 2.593 105 S HA 0.585 5.043 4.470 -0.020 0.000 0.269 105 S C 0.841 175.451 174.600 0.017 0.000 1.334 105 S CA 0.653 58.924 58.200 0.119 0.000 1.015 105 S CB 2.005 65.444 63.200 0.397 0.000 0.912 105 S HN 0.385 nan 8.310 nan 0.000 0.541 106 E N 0.601 120.908 120.200 0.179 0.000 2.079 106 E HA 0.045 4.382 4.350 -0.020 0.000 0.191 106 E C -0.092 176.519 176.600 0.018 0.000 0.961 106 E CA 0.434 56.896 56.400 0.104 0.000 0.823 106 E CB -0.180 29.514 29.700 -0.010 0.000 0.789 106 E HN 0.772 nan 8.360 nan 0.000 0.459 107 H N 0.718 119.912 119.070 0.207 0.000 2.615 107 H HA 0.148 4.692 4.556 -0.021 0.000 0.363 107 H C 0.047 175.557 175.328 0.304 0.000 1.148 107 H CA 0.450 56.629 56.048 0.218 0.000 1.401 107 H CB 0.971 30.893 29.762 0.267 0.000 1.461 107 H HN 0.023 nan 8.280 nan 0.000 0.588 108 T N -1.042 113.653 114.554 0.234 0.000 2.907 108 T HA 0.587 4.925 4.350 -0.020 0.000 0.292 108 T C -0.877 173.811 174.700 -0.020 0.000 1.043 108 T CA -1.030 61.101 62.100 0.051 0.000 1.003 108 T CB 1.235 70.081 68.868 -0.036 0.000 1.084 108 T HN 0.269 nan 8.240 nan 0.000 0.483 109 V N 2.475 122.315 119.914 -0.124 0.000 2.326 109 V HA 0.360 4.468 4.120 -0.020 0.000 0.281 109 V C -0.433 175.569 176.094 -0.154 0.000 1.015 109 V CA -0.570 61.627 62.300 -0.171 0.000 0.823 109 V CB 0.559 32.320 31.823 -0.103 0.000 1.009 109 V HN 1.113 nan 8.190 nan 0.000 0.436 110 D N 4.706 125.014 120.400 -0.154 0.000 2.723 110 D HA -0.171 4.457 4.640 -0.020 0.000 0.236 110 D C 1.047 177.294 176.300 -0.089 0.000 1.138 110 D CA 0.909 54.850 54.000 -0.099 0.000 0.676 110 D CB -0.460 40.300 40.800 -0.068 0.000 1.069 110 D HN 0.798 nan 8.370 nan 0.000 0.430 111 K N -2.645 117.698 120.400 -0.096 0.000 3.547 111 K HA -0.261 4.047 4.320 -0.020 0.000 0.309 111 K C 0.545 177.073 176.600 -0.121 0.000 1.324 111 K CA 1.339 57.574 56.287 -0.088 0.000 0.988 111 K CB -1.390 31.072 32.500 -0.064 0.000 1.261 111 K HN 0.609 nan 8.250 nan 0.000 0.444 112 K N 2.426 122.726 120.400 -0.167 0.000 2.339 112 K HA 0.126 4.434 4.320 -0.020 0.000 0.286 112 K C -0.471 175.941 176.600 -0.313 0.000 1.050 112 K CA 0.087 56.219 56.287 -0.259 0.000 0.956 112 K CB 0.498 32.793 32.500 -0.342 0.000 0.990 112 K HN -0.021 nan 8.250 nan 0.000 0.475 113 K N 3.688 123.905 120.400 -0.304 0.000 2.183 113 K HA 0.182 4.490 4.320 -0.020 0.000 0.274 113 K C -0.884 175.523 176.600 -0.323 0.000 1.009 113 K CA -0.605 55.517 56.287 -0.274 0.000 0.888 113 K CB 0.877 33.205 32.500 -0.287 0.000 1.078 113 K HN 0.392 nan 8.250 nan 0.000 0.459 114 Y N 0.082 120.272 120.300 -0.184 0.000 2.392 114 Y HA 0.162 4.699 4.550 -0.021 0.000 0.323 114 Y C 1.458 177.338 175.900 -0.033 0.000 1.291 114 Y CA -0.101 57.945 58.100 -0.090 0.000 1.345 114 Y CB 1.041 39.493 38.460 -0.013 0.000 1.320 114 Y HN 0.739 nan 8.280 nan 0.000 0.518 115 A N 0.906 123.842 122.820 0.194 0.000 2.015 115 A HA 0.337 4.645 4.320 -0.020 0.000 0.219 115 A C 0.788 178.498 177.584 0.211 0.000 1.163 115 A CA 1.656 53.775 52.037 0.137 0.000 0.646 115 A CB -0.560 18.502 19.000 0.104 0.000 0.806 115 A HN 0.774 nan 8.150 nan 0.000 0.448 116 A N -1.866 121.131 122.820 0.295 0.000 2.540 116 A HA 0.660 4.967 4.320 -0.020 0.000 0.291 116 A C -1.069 176.765 177.584 0.416 0.000 1.083 116 A CA -0.220 52.052 52.037 0.393 0.000 0.650 116 A CB 0.635 19.895 19.000 0.435 0.000 1.292 116 A HN 0.211 nan 8.150 nan 0.000 0.435 117 E N -0.106 120.351 120.200 0.429 0.000 2.304 117 E HA 0.501 4.839 4.350 -0.020 0.000 0.277 117 E C -2.010 174.662 176.600 0.119 0.000 0.898 117 E CA -0.650 55.903 56.400 0.254 0.000 0.764 117 E CB 1.793 31.606 29.700 0.189 0.000 1.216 117 E HN 0.784 nan 8.360 nan 0.000 0.419 118 L N 4.559 125.781 121.223 -0.001 0.000 2.289 118 L HA 0.422 4.750 4.340 -0.020 0.000 0.285 118 L C -1.452 175.311 176.870 -0.179 0.000 1.049 118 L CA -0.030 54.604 54.840 -0.343 0.000 0.804 118 L CB 0.914 42.765 42.059 -0.346 0.000 1.195 118 L HN 0.622 nan 8.230 nan 0.000 0.428 119 H N 5.597 124.465 119.070 -0.335 0.000 2.708 119 H HA 0.453 4.996 4.556 -0.022 0.000 0.320 119 H C -1.053 174.147 175.328 -0.212 0.000 0.991 119 H CA -0.841 55.081 56.048 -0.210 0.000 1.243 119 H CB 1.381 31.008 29.762 -0.225 0.000 1.446 119 H HN 0.505 nan 8.280 nan 0.000 0.502 120 L N 4.667 125.922 121.223 0.052 0.000 2.262 120 L HA 0.263 4.591 4.340 -0.020 0.000 0.288 120 L C -0.377 176.464 176.870 -0.049 0.000 1.035 120 L CA -0.717 54.134 54.840 0.019 0.000 0.820 120 L CB 1.109 43.232 42.059 0.106 0.000 1.204 120 L HN 0.355 nan 8.230 nan 0.000 0.424 121 V N 2.892 122.740 119.914 -0.110 0.000 2.432 121 V HA 0.335 4.443 4.120 -0.020 0.000 0.275 121 V C -0.455 175.493 176.094 -0.242 0.000 1.043 121 V CA -0.573 61.705 62.300 -0.036 0.000 0.925 121 V CB 0.841 32.764 31.823 0.166 0.000 0.985 121 V HN 0.630 nan 8.190 nan 0.000 0.466 122 H N 3.268 122.390 119.070 0.087 0.000 2.768 122 H HA 0.623 5.169 4.556 -0.018 0.000 0.371 122 H C -0.771 174.753 175.328 0.327 0.000 1.151 122 H CA -0.722 55.390 56.048 0.106 0.000 1.165 122 H CB 1.502 31.297 29.762 0.055 0.000 1.722 122 H HN 0.783 nan 8.280 nan 0.000 0.543 123 W N 1.144 122.615 121.300 0.285 0.000 2.666 123 W HA 0.436 5.083 4.660 -0.021 0.000 0.334 123 W C -0.608 175.931 176.519 0.033 0.000 1.051 123 W CA -0.921 56.592 57.345 0.281 0.000 1.224 123 W CB 0.882 30.548 29.460 0.343 0.000 1.405 123 W HN 0.458 nan 8.180 nan 0.000 0.513 124 N N 3.212 121.902 118.700 -0.017 0.000 2.427 124 N HA -0.019 4.709 4.740 -0.020 0.000 0.269 124 N C 0.654 176.033 175.510 -0.219 0.000 1.235 124 N CA 0.586 53.244 53.050 -0.654 0.000 0.934 124 N CB 0.827 38.992 38.487 -0.538 0.000 1.121 124 N HN 0.539 nan 8.380 nan 0.000 0.480 128 Y N 1.669 122.034 120.300 0.108 0.000 2.468 128 Y HA 0.262 4.799 4.550 -0.021 0.000 0.268 128 Y C 1.773 177.752 175.900 0.131 0.000 1.177 128 Y CA 0.181 58.346 58.100 0.108 0.000 1.265 128 Y CB 1.353 39.874 38.460 0.102 0.000 1.103 128 Y HN 0.448 nan 8.280 nan 0.000 0.522 129 G N 1.243 110.226 108.800 0.304 0.000 3.078 129 G HA2 -0.403 3.545 3.960 -0.020 0.000 0.227 129 G HA3 -0.403 3.545 3.960 -0.020 0.000 0.227 129 G C -0.052 174.939 174.900 0.152 0.000 1.306 129 G CA 0.991 46.237 45.100 0.244 0.000 0.841 129 G HN 0.530 nan 8.290 nan 0.000 0.530 130 D N -2.136 118.198 120.400 -0.110 0.000 2.596 130 D HA 0.601 5.229 4.640 -0.020 0.000 0.262 130 D C 0.620 176.487 176.300 -0.722 0.000 1.210 130 D CA -0.578 53.035 54.000 -0.645 0.000 0.873 130 D CB -0.054 40.566 40.800 -0.299 0.000 1.408 130 D HN 0.103 nan 8.370 nan 0.000 0.441 131 F N 0.975 120.208 119.950 -1.195 0.000 2.095 131 F HA 0.078 4.589 4.527 -0.026 0.000 0.298 131 F C 2.209 177.807 175.800 -0.337 0.000 1.104 131 F CA 2.312 59.833 58.000 -0.800 0.000 1.232 131 F CB -0.791 37.815 39.000 -0.656 0.000 0.987 131 F HN 0.580 nan 8.300 nan 0.000 0.475 132 G N -0.650 108.024 108.800 -0.210 0.000 2.418 132 G HA2 -0.337 3.611 3.960 -0.020 0.000 0.217 132 G HA3 -0.337 3.611 3.960 -0.020 0.000 0.217 132 G C 1.705 176.501 174.900 -0.175 0.000 1.158 132 G CA 1.073 46.042 45.100 -0.219 0.000 0.771 132 G HN 0.319 nan 8.290 nan 0.000 0.545 133 K N 1.096 121.422 120.400 -0.124 0.000 2.155 133 K HA 0.247 4.555 4.320 -0.020 0.000 0.203 133 K C 2.620 179.142 176.600 -0.131 0.000 1.052 133 K CA 1.352 57.585 56.287 -0.091 0.000 0.948 133 K CB -0.570 31.924 32.500 -0.010 0.000 0.728 133 K HN 0.153 nan 8.250 nan 0.000 0.448 134 A N 0.460 123.255 122.820 -0.042 0.000 1.902 134 A HA -0.106 4.202 4.320 -0.020 0.000 0.217 134 A C 1.891 179.410 177.584 -0.109 0.000 1.181 134 A CA 1.783 53.832 52.037 0.019 0.000 0.623 134 A CB -0.925 18.269 19.000 0.324 0.000 0.818 134 A HN 0.279 nan 8.150 nan 0.000 0.443 135 V N -2.759 117.058 119.914 -0.162 0.000 3.593 135 V HA 0.020 4.128 4.120 -0.020 0.000 0.275 135 V C 0.988 176.985 176.094 -0.161 0.000 1.237 135 V CA 1.319 63.512 62.300 -0.180 0.000 1.194 135 V CB -1.076 30.580 31.823 -0.279 0.000 0.949 135 V HN 0.608 nan 8.190 nan 0.000 0.467 136 Q N -0.216 119.472 119.800 -0.186 0.000 2.171 136 Q HA 0.297 4.625 4.340 -0.020 0.000 0.218 136 Q C -0.191 175.685 176.000 -0.207 0.000 0.822 136 Q CA -0.115 55.588 55.803 -0.167 0.000 0.987 136 Q CB 0.763 29.408 28.738 -0.156 0.000 1.144 136 Q HN 0.664 nan 8.270 nan 0.000 0.494 137 Q N -0.363 119.278 119.800 -0.265 0.000 2.345 137 Q HA 0.281 4.609 4.340 -0.020 0.000 0.268 137 Q C -2.191 173.743 176.000 -0.110 0.000 1.054 137 Q CA -2.237 53.389 55.803 -0.296 0.000 0.835 137 Q CB 1.290 29.575 28.738 -0.755 0.000 1.339 137 Q HN -0.149 nan 8.270 nan 0.000 0.447 138 P HA -0.115 nan 4.420 nan 0.000 0.221 138 P C 0.028 177.371 177.300 0.071 0.000 1.150 138 P CA 1.295 64.409 63.100 0.023 0.000 0.800 138 P CB 0.332 32.055 31.700 0.037 0.000 0.787 139 D N -2.357 118.121 120.400 0.129 0.000 2.788 139 D HA 0.155 4.783 4.640 -0.020 0.000 0.289 139 D C 1.436 177.956 176.300 0.366 0.000 1.340 139 D CA -0.444 53.696 54.000 0.233 0.000 0.831 139 D CB -0.898 40.057 40.800 0.258 0.000 1.103 139 D HN -0.013 nan 8.370 nan 0.000 0.476 140 G N 0.144 109.089 108.800 0.241 0.000 2.464 140 G HA2 0.144 4.092 3.960 -0.020 0.000 0.217 140 G HA3 0.144 4.092 3.960 -0.020 0.000 0.217 140 G C 0.599 175.744 174.900 0.407 0.000 1.138 140 G CA 0.336 45.614 45.100 0.296 0.000 0.793 140 G HN 0.303 nan 8.290 nan 0.000 0.539 141 L N -0.600 120.832 121.223 0.349 0.000 2.333 141 L HA 0.776 5.104 4.340 -0.020 0.000 0.263 141 L C -0.652 176.307 176.870 0.149 0.000 1.014 141 L CA -1.207 53.844 54.840 0.351 0.000 0.820 141 L CB 2.489 44.658 42.059 0.184 0.000 1.352 141 L HN 0.000 nan 8.230 nan 0.000 0.421 142 A N 1.482 124.315 122.820 0.021 0.000 2.402 142 A HA 0.749 5.057 4.320 -0.020 0.000 0.291 142 A C -1.261 176.172 177.584 -0.252 0.000 1.051 142 A CA -0.429 51.386 52.037 -0.371 0.000 0.716 142 A CB 1.625 20.113 19.000 -0.853 0.000 1.223 142 A HN 0.326 nan 8.150 nan 0.000 0.425 143 V N 3.133 122.731 119.914 -0.527 0.000 2.448 143 V HA 0.436 4.544 4.120 -0.020 0.000 0.295 143 V C -0.564 175.326 176.094 -0.340 0.000 1.025 143 V CA -0.549 61.453 62.300 -0.496 0.000 0.859 143 V CB 1.460 32.589 31.823 -1.156 0.000 0.988 143 V HN 0.822 nan 8.190 nan 0.000 0.431 144 L N 5.124 126.306 121.223 -0.069 0.000 2.257 144 L HA 0.799 5.127 4.340 -0.020 0.000 0.290 144 L C 0.550 177.474 176.870 0.089 0.000 1.044 144 L CA 0.398 55.226 54.840 -0.021 0.000 0.810 144 L CB 0.740 42.813 42.059 0.024 0.000 1.193 144 L HN 0.715 nan 8.230 nan 0.000 0.425 145 G N 6.211 115.093 108.800 0.135 0.000 2.356 145 G HA2 0.652 4.600 3.960 -0.020 0.000 0.322 145 G HA3 0.652 4.600 3.960 -0.020 0.000 0.322 145 G C -0.952 173.911 174.900 -0.062 0.000 1.125 145 G CA -0.452 44.769 45.100 0.201 0.000 0.885 145 G HN 0.601 nan 8.290 nan 0.000 0.467 146 I N 1.398 121.907 120.570 -0.102 0.000 2.499 146 I HA 0.295 4.452 4.170 -0.020 0.000 0.288 146 I C -0.843 175.173 176.117 -0.168 0.000 1.048 146 I CA -0.635 60.572 61.300 -0.155 0.000 1.062 146 I CB 2.107 40.084 38.000 -0.039 0.000 1.238 146 I HN 0.250 nan 8.210 nan 0.000 0.426 147 F N 5.848 125.756 119.950 -0.069 0.000 2.418 147 F HA 0.402 4.916 4.527 -0.021 0.000 0.341 147 F C -0.043 175.690 175.800 -0.112 0.000 1.120 147 F CA -0.291 57.579 58.000 -0.217 0.000 1.232 147 F CB 0.589 39.059 39.000 -0.883 0.000 1.175 147 F HN 0.147 nan 8.300 nan 0.000 0.569 148 L N 2.898 124.262 121.223 0.234 0.000 2.362 148 L HA 0.456 4.784 4.340 -0.020 0.000 0.275 148 L C -0.411 176.609 176.870 0.249 0.000 0.998 148 L CA -0.742 54.222 54.840 0.206 0.000 0.820 148 L CB 1.828 44.013 42.059 0.211 0.000 1.270 148 L HN 0.607 nan 8.230 nan 0.000 0.415 149 K N 1.798 122.321 120.400 0.206 0.000 2.340 149 K HA 0.836 5.144 4.320 -0.020 0.000 0.244 149 K C -1.259 175.396 176.600 0.092 0.000 0.973 149 K CA -0.933 55.478 56.287 0.206 0.000 0.828 149 K CB 2.065 34.713 32.500 0.248 0.000 1.226 149 K HN 0.159 nan 8.250 nan 0.000 0.437 150 V N 1.632 121.579 119.914 0.056 0.000 2.406 150 V HA 0.522 4.630 4.120 -0.020 0.000 0.272 150 V C 0.483 176.585 176.094 0.013 0.000 1.043 150 V CA 0.589 62.896 62.300 0.012 0.000 0.915 150 V CB 0.307 32.128 31.823 -0.004 0.000 0.988 150 V HN 1.104 nan 8.190 nan 0.000 0.466 151 G N 3.529 112.331 108.800 0.004 0.000 3.074 151 G HA2 0.211 4.159 3.960 -0.020 0.000 0.127 151 G HA3 0.211 4.159 3.960 -0.020 0.000 0.127 151 G C -0.246 174.654 174.900 -0.000 0.000 1.216 151 G CA -0.143 44.961 45.100 0.006 0.000 1.390 151 G HN 0.531 nan 8.290 nan 0.000 0.676 152 S N 0.790 116.494 115.700 0.006 0.000 2.585 152 S HA 0.587 5.045 4.470 -0.020 0.000 0.273 152 S C 0.712 175.313 174.600 0.000 0.000 1.339 152 S CA 0.223 58.425 58.200 0.004 0.000 1.028 152 S CB 1.206 64.412 63.200 0.009 0.000 0.906 152 S HN 1.152 nan 8.310 nan 0.000 0.528 153 A N 1.774 124.593 122.820 -0.002 0.000 2.386 153 A HA 0.442 4.750 4.320 -0.020 0.000 0.248 153 A C 0.147 177.739 177.584 0.014 0.000 1.082 153 A CA -0.199 51.835 52.037 -0.005 0.000 0.789 153 A CB 0.085 19.082 19.000 -0.005 0.000 1.025 153 A HN 0.552 nan 8.150 nan 0.000 0.490 154 K N 2.304 122.718 120.400 0.022 0.000 2.299 154 K HA 0.448 4.755 4.320 -0.020 0.000 0.268 154 K C -2.303 174.340 176.600 0.071 0.000 1.075 154 K CA -2.297 54.021 56.287 0.052 0.000 0.936 154 K CB 1.003 33.547 32.500 0.073 0.000 1.228 154 K HN 0.273 nan 8.250 nan 0.000 0.454 155 P HA -0.154 nan 4.420 nan 0.000 0.216 155 P C 0.900 178.268 177.300 0.113 0.000 1.154 155 P CA 1.341 64.484 63.100 0.071 0.000 0.865 155 P CB 0.254 31.983 31.700 0.050 0.000 0.789 156 G N -0.911 107.963 108.800 0.124 0.000 2.559 156 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.216 156 G HA3 -0.188 3.760 3.960 -0.020 0.000 0.216 156 G C 1.296 176.412 174.900 0.360 0.000 1.126 156 G CA 0.217 45.422 45.100 0.176 0.000 0.778 156 G HN 0.248 nan 8.290 nan 0.000 0.543 157 L N -0.437 120.967 121.223 0.301 0.000 2.416 157 L HA 0.307 4.635 4.340 -0.020 0.000 0.216 157 L C 2.477 179.509 176.870 0.269 0.000 1.098 157 L CA 0.979 56.026 54.840 0.346 0.000 0.840 157 L CB 0.006 42.204 42.059 0.231 0.000 0.981 157 L HN 0.147 nan 8.230 nan 0.000 0.462 158 Q N 0.150 120.071 119.800 0.201 0.000 2.152 158 Q HA -0.223 4.105 4.340 -0.020 0.000 0.206 158 Q C 2.004 178.109 176.000 0.176 0.000 0.985 158 Q CA 1.687 57.575 55.803 0.142 0.000 0.863 158 Q CB -0.085 28.715 28.738 0.102 0.000 0.904 158 Q HN 0.273 nan 8.270 nan 0.000 0.422 159 K N -0.641 119.930 120.400 0.286 0.000 2.063 159 K HA -0.094 4.214 4.320 -0.020 0.000 0.208 159 K C 2.048 178.851 176.600 0.338 0.000 1.048 159 K CA 1.318 57.809 56.287 0.339 0.000 0.928 159 K CB -0.670 32.126 32.500 0.493 0.000 0.713 159 K HN 0.182 nan 8.250 nan 0.000 0.442 160 V N 0.938 120.999 119.914 0.246 0.000 2.307 160 V HA -0.180 3.928 4.120 -0.020 0.000 0.245 160 V C 2.528 178.508 176.094 -0.189 0.000 1.045 160 V CA 1.232 63.479 62.300 -0.089 0.000 1.024 160 V CB -0.438 31.367 31.823 -0.029 0.000 0.651 160 V HN -0.045 nan 8.190 nan 0.000 0.449 161 V N 0.437 120.333 119.914 -0.031 0.000 2.324 161 V HA -0.291 3.817 4.120 -0.020 0.000 0.250 161 V C 2.205 178.243 176.094 -0.095 0.000 1.060 161 V CA 2.294 64.561 62.300 -0.054 0.000 1.042 161 V CB -0.713 31.116 31.823 0.010 0.000 0.650 161 V HN 0.583 nan 8.190 nan 0.000 0.450 162 D N -0.755 119.626 120.400 -0.031 0.000 2.310 162 D HA -0.080 4.548 4.640 -0.020 0.000 0.212 162 D C 1.845 178.113 176.300 -0.054 0.000 0.965 162 D CA 0.921 54.907 54.000 -0.024 0.000 0.879 162 D CB 0.229 41.046 40.800 0.029 0.000 0.921 162 D HN 0.392 nan 8.370 nan 0.000 0.510 163 V N 0.573 120.423 119.914 -0.106 0.000 3.506 163 V HA 0.023 4.131 4.120 -0.020 0.000 0.263 163 V C 2.033 177.973 176.094 -0.257 0.000 1.203 163 V CA 0.260 62.473 62.300 -0.145 0.000 1.133 163 V CB -0.080 31.650 31.823 -0.156 0.000 0.802 163 V HN 0.116 nan 8.190 nan 0.000 0.459 164 L N 0.946 121.971 121.223 -0.331 0.000 2.191 164 L HA -0.140 4.187 4.340 -0.020 0.000 0.212 164 L C 2.411 179.146 176.870 -0.225 0.000 1.103 164 L CA 1.930 56.542 54.840 -0.379 0.000 0.769 164 L CB -0.780 41.013 42.059 -0.445 0.000 0.908 164 L HN 0.550 nan 8.230 nan 0.000 0.438 165 D N -0.387 119.920 120.400 -0.155 0.000 2.219 165 D HA -0.177 4.451 4.640 -0.020 0.000 0.205 165 D C 1.909 178.156 176.300 -0.089 0.000 0.970 165 D CA 1.482 55.422 54.000 -0.101 0.000 0.851 165 D CB -0.098 40.660 40.800 -0.071 0.000 0.943 165 D HN 0.407 nan 8.370 nan 0.000 0.488 166 S N 0.475 116.114 115.700 -0.102 0.000 2.558 166 S HA 0.047 4.505 4.470 -0.020 0.000 0.217 166 S C 1.602 176.148 174.600 -0.089 0.000 0.975 166 S CA -0.231 57.921 58.200 -0.080 0.000 0.912 166 S CB -0.725 62.434 63.200 -0.068 0.000 0.776 166 S HN 0.549 nan 8.310 nan 0.000 0.526 167 I N -2.322 118.175 120.570 -0.122 0.000 2.979 167 I HA 0.498 4.656 4.170 -0.020 0.000 0.337 167 I C 0.913 176.973 176.117 -0.094 0.000 1.453 167 I CA -0.764 60.471 61.300 -0.109 0.000 0.891 167 I CB 0.512 38.424 38.000 -0.146 0.000 1.887 167 I HN -0.059 nan 8.210 nan 0.000 0.546 168 K N 1.750 122.105 120.400 -0.075 0.000 2.103 168 K HA -0.061 4.247 4.320 -0.020 0.000 0.207 168 K C 0.740 177.323 176.600 -0.029 0.000 1.048 168 K CA 1.948 58.202 56.287 -0.056 0.000 0.930 168 K CB 0.096 32.571 32.500 -0.043 0.000 0.716 168 K HN 0.712 nan 8.250 nan 0.000 0.444 169 T N -1.461 113.080 114.554 -0.021 0.000 2.940 169 T HA 0.236 4.574 4.350 -0.020 0.000 0.288 169 T C -0.589 174.109 174.700 -0.004 0.000 1.033 169 T CA -1.101 60.996 62.100 -0.005 0.000 1.033 169 T CB 1.908 70.775 68.868 -0.002 0.000 1.079 169 T HN 0.087 nan 8.240 nan 0.000 0.496 170 K N 0.167 120.569 120.400 0.004 0.000 2.511 170 K HA 0.281 4.589 4.320 -0.020 0.000 0.280 170 K C 1.416 178.009 176.600 -0.012 0.000 1.008 170 K CA 1.335 57.617 56.287 -0.009 0.000 1.050 170 K CB -0.666 31.822 32.500 -0.021 0.000 0.889 170 K HN 1.121 nan 8.250 nan 0.000 0.484 171 G N 3.235 112.028 108.800 -0.011 0.000 2.234 171 G HA2 -0.259 3.689 3.960 -0.020 0.000 0.235 171 G HA3 -0.259 3.689 3.960 -0.020 0.000 0.235 171 G C -0.307 174.587 174.900 -0.011 0.000 0.997 171 G CA 0.082 45.177 45.100 -0.009 0.000 0.623 171 G HN 0.605 nan 8.290 nan 0.000 0.514 172 K N 1.430 121.821 120.400 -0.016 0.000 2.298 172 K HA 0.537 4.845 4.320 -0.020 0.000 0.280 172 K C 0.359 176.940 176.600 -0.032 0.000 1.032 172 K CA 0.598 56.870 56.287 -0.025 0.000 0.958 172 K CB 1.287 33.768 32.500 -0.033 0.000 0.978 172 K HN 0.556 nan 8.250 nan 0.000 0.472 173 S N 0.311 115.990 115.700 -0.034 0.000 2.627 173 S HA 0.849 5.307 4.470 -0.020 0.000 0.283 173 S C -1.251 173.323 174.600 -0.043 0.000 1.127 173 S CA -0.984 57.191 58.200 -0.042 0.000 0.863 173 S CB 2.195 65.379 63.200 -0.025 0.000 1.121 173 S HN 0.666 nan 8.310 nan 0.000 0.479 174 A N 0.913 123.704 122.820 -0.048 0.000 2.572 174 A HA 0.672 4.980 4.320 -0.020 0.000 0.295 174 A C -1.378 176.215 177.584 0.016 0.000 1.072 174 A CA -0.844 51.178 52.037 -0.023 0.000 0.691 174 A CB 0.942 19.918 19.000 -0.040 0.000 1.291 174 A HN 0.806 nan 8.150 nan 0.000 0.404 175 D N 0.321 120.743 120.400 0.037 0.000 2.443 175 D HA 0.309 4.937 4.640 -0.020 0.000 0.239 175 D C -1.166 175.230 176.300 0.159 0.000 1.136 175 D CA 1.379 55.414 54.000 0.059 0.000 0.879 175 D CB 0.648 41.467 40.800 0.031 0.000 1.195 175 D HN 0.342 nan 8.370 nan 0.000 0.443 176 F N 1.678 121.577 119.950 -0.084 0.000 2.946 176 F HA 0.063 4.585 4.527 -0.008 0.000 0.375 176 F C -0.146 175.607 175.800 -0.077 0.000 1.320 176 F CA -0.554 57.393 58.000 -0.089 0.000 1.181 176 F CB 0.435 39.343 39.000 -0.153 0.000 2.051 176 F HN 0.097 nan 8.300 nan 0.000 0.622 177 T N -1.276 113.173 114.554 -0.175 0.000 2.902 177 T HA 0.361 4.699 4.350 -0.020 0.000 0.280 177 T C 0.485 175.062 174.700 -0.205 0.000 0.992 177 T CA -0.140 61.867 62.100 -0.156 0.000 1.015 177 T CB 1.259 70.079 68.868 -0.080 0.000 1.044 177 T HN 0.473 nan 8.240 nan 0.000 0.520 178 N N -1.411 117.219 118.700 -0.116 0.000 2.714 178 N HA -0.186 4.542 4.740 -0.020 0.000 0.250 178 N C -0.928 174.528 175.510 -0.090 0.000 1.117 178 N CA 0.588 53.588 53.050 -0.083 0.000 0.719 178 N CB -1.830 36.610 38.487 -0.078 0.000 1.081 178 N HN 0.647 nan 8.380 nan 0.000 0.557 179 F N 1.585 121.393 119.950 -0.236 0.000 2.410 179 F HA 0.324 4.844 4.527 -0.012 0.000 0.348 179 F C 0.305 176.174 175.800 0.115 0.000 1.106 179 F CA -1.029 56.888 58.000 -0.138 0.000 1.163 179 F CB 0.727 39.624 39.000 -0.172 0.000 1.129 179 F HN -0.040 nan 8.300 nan 0.000 0.516 180 D N 8.670 128.628 120.400 -0.738 0.000 2.412 180 D HA 0.248 4.876 4.640 -0.020 0.000 0.224 180 D C -1.720 174.271 176.300 -0.515 0.000 1.093 180 D CA -2.380 51.379 54.000 -0.401 0.000 0.850 180 D CB 1.564 42.212 40.800 -0.252 0.000 1.046 180 D HN 0.315 nan 8.370 nan 0.000 0.507 181 P HA -0.082 nan 4.420 nan 0.000 0.228 181 P C 1.022 178.379 177.300 0.096 0.000 1.151 181 P CA 0.358 63.513 63.100 0.092 0.000 0.770 181 P CB 0.449 32.181 31.700 0.053 0.000 0.786 182 R N -0.135 120.418 120.500 0.088 0.000 2.193 182 R HA -0.012 4.316 4.340 -0.020 0.000 0.229 182 R C 2.414 178.733 176.300 0.032 0.000 1.110 182 R CA 1.267 57.425 56.100 0.098 0.000 0.988 182 R CB -0.930 29.406 30.300 0.060 0.000 0.871 182 R HN 0.237 nan 8.270 nan 0.000 0.458 183 G N 0.140 108.928 108.800 -0.020 0.000 2.848 183 G HA2 -0.057 3.891 3.960 -0.020 0.000 0.208 183 G HA3 -0.057 3.891 3.960 -0.020 0.000 0.208 183 G C 1.052 175.996 174.900 0.074 0.000 1.152 183 G CA 0.069 45.172 45.100 0.006 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N -0.069 121.207 121.223 0.088 0.000 2.766 184 L HA 0.404 4.732 4.340 -0.020 0.000 0.242 184 L C 0.270 177.181 176.870 0.068 0.000 1.136 184 L CA -0.150 54.756 54.840 0.110 0.000 0.933 184 L CB 0.255 42.372 42.059 0.097 0.000 1.241 184 L HN 0.045 nan 8.230 nan 0.000 0.522 185 L N 1.827 123.079 121.223 0.049 0.000 2.334 185 L HA 0.410 4.738 4.340 -0.020 0.000 0.277 185 L C -1.852 175.026 176.870 0.013 0.000 1.075 185 L CA -1.777 53.076 54.840 0.022 0.000 0.804 185 L CB 0.797 42.856 42.059 0.000 0.000 1.174 185 L HN -0.143 nan 8.230 nan 0.000 0.438 186 P HA 0.146 nan 4.420 nan 0.000 0.279 186 P C -0.058 177.232 177.300 -0.018 0.000 1.282 186 P CA -0.424 62.675 63.100 -0.001 0.000 0.788 186 P CB 1.081 32.779 31.700 -0.003 0.000 1.139 187 E N -0.534 119.653 120.200 -0.022 0.000 2.028 187 E HA -0.064 4.274 4.350 -0.020 0.000 0.191 187 E C 0.953 177.526 176.600 -0.045 0.000 0.988 187 E CA 0.999 57.381 56.400 -0.031 0.000 0.799 187 E CB -0.262 29.420 29.700 -0.030 0.000 0.755 187 E HN 0.344 nan 8.360 nan 0.000 0.447 188 S N -0.108 115.556 115.700 -0.058 0.000 2.586 188 S HA 0.208 4.666 4.470 -0.020 0.000 0.274 188 S C 0.474 175.032 174.600 -0.070 0.000 1.281 188 S CA -0.504 57.648 58.200 -0.079 0.000 1.035 188 S CB 0.644 63.770 63.200 -0.124 0.000 0.962 188 S HN 0.160 nan 8.310 nan 0.000 0.512 189 L N 2.546 123.737 121.223 -0.054 0.000 2.769 189 L HA 0.296 4.623 4.340 -0.020 0.000 0.240 189 L C -0.181 176.724 176.870 0.058 0.000 1.163 189 L CA -0.275 54.565 54.840 -0.001 0.000 0.962 189 L CB -0.018 42.047 42.059 0.010 0.000 1.258 189 L HN 0.546 nan 8.230 nan 0.000 0.513 190 D N 1.300 121.642 120.400 -0.097 0.000 2.488 190 D HA 0.163 4.791 4.640 -0.020 0.000 0.238 190 D C -0.454 175.757 176.300 -0.149 0.000 1.138 190 D CA 0.890 54.758 54.000 -0.220 0.000 0.873 190 D CB 0.504 40.926 40.800 -0.631 0.000 1.183 190 D HN 0.133 nan 8.370 nan 0.000 0.458 191 Y N -1.016 119.236 120.300 -0.079 0.000 2.670 191 Y HA 0.620 5.158 4.550 -0.019 0.000 0.334 191 Y C -1.628 174.235 175.900 -0.063 0.000 1.185 191 Y CA -1.467 56.564 58.100 -0.115 0.000 1.053 191 Y CB 0.950 39.394 38.460 -0.027 0.000 1.298 191 Y HN 0.231 nan 8.280 nan 0.000 0.459 192 W N 0.889 122.461 121.300 0.454 0.000 2.689 192 W HA 0.647 5.295 4.660 -0.021 0.000 0.340 192 W C -0.764 176.013 176.519 0.430 0.000 1.060 192 W CA -0.743 56.800 57.345 0.330 0.000 1.218 192 W CB 2.339 31.958 29.460 0.265 0.000 1.410 192 W HN 0.738 nan 8.180 nan 0.000 0.528 193 T N 2.575 117.482 114.554 0.588 0.000 2.916 193 T HA 0.683 5.021 4.350 -0.020 0.000 0.305 193 T C -1.698 173.256 174.700 0.424 0.000 1.119 193 T CA -0.227 62.133 62.100 0.433 0.000 1.008 193 T CB 1.408 70.477 68.868 0.336 0.000 1.129 193 T HN 0.341 nan 8.240 nan 0.000 0.480 194 Y N 1.716 122.145 120.300 0.216 0.000 2.641 194 Y HA 0.734 5.271 4.550 -0.021 0.000 0.333 194 Y C -3.254 172.773 175.900 0.212 0.000 1.174 194 Y CA -2.318 55.890 58.100 0.179 0.000 1.057 194 Y CB 0.785 39.339 38.460 0.156 0.000 1.322 194 Y HN 0.401 nan 8.280 nan 0.000 0.457 195 P HA 0.463 nan 4.420 nan 0.000 0.287 195 P C -0.473 176.926 177.300 0.165 0.000 1.281 195 P CA 0.461 63.607 63.100 0.077 0.000 0.781 195 P CB 1.817 33.592 31.700 0.124 0.000 0.903 196 G N 1.946 110.834 108.800 0.147 0.000 3.107 196 G HA2 0.667 4.614 3.960 -0.020 0.000 0.233 196 G HA3 0.667 4.614 3.960 -0.020 0.000 0.233 196 G C -0.869 174.220 174.900 0.316 0.000 1.168 196 G CA -0.380 44.928 45.100 0.346 0.000 0.801 196 G HN 0.639 nan 8.290 nan 0.000 0.605 197 S N -1.619 114.344 115.700 0.437 0.000 2.794 197 S HA 0.719 5.177 4.470 -0.020 0.000 0.299 197 S C -0.619 174.213 174.600 0.387 0.000 1.179 197 S CA -0.768 57.607 58.200 0.292 0.000 0.838 197 S CB 0.933 64.239 63.200 0.177 0.000 1.206 197 S HN 0.586 nan 8.310 nan 0.000 0.523 198 L N 1.452 122.786 121.223 0.186 0.000 2.439 198 L HA 0.308 4.636 4.340 -0.020 0.000 0.269 198 L C 1.668 178.643 176.870 0.174 0.000 1.179 198 L CA 0.005 54.948 54.840 0.172 0.000 0.828 198 L CB 0.836 42.891 42.059 -0.005 0.000 1.106 198 L HN 1.090 nan 8.230 nan 0.000 0.467 199 T N -3.544 111.156 114.554 0.242 0.000 3.086 199 T HA 0.072 4.410 4.350 -0.020 0.000 0.250 199 T C 0.510 175.266 174.700 0.094 0.000 1.074 199 T CA 0.151 62.366 62.100 0.191 0.000 0.988 199 T CB -0.249 68.748 68.868 0.215 0.000 0.988 199 T HN 0.737 nan 8.240 nan 0.000 0.530 200 T N -1.219 113.218 114.554 -0.195 0.000 2.906 200 T HA 0.644 4.981 4.350 -0.020 0.000 0.295 200 T C -3.394 170.587 174.700 -1.198 0.000 1.075 200 T CA -2.380 59.210 62.100 -0.851 0.000 1.005 200 T CB 1.794 70.267 68.868 -0.659 0.000 1.136 200 T HN -0.240 nan 8.240 nan 0.000 0.498 201 P HA 0.139 nan 4.420 nan 0.000 0.266 201 P C -1.723 174.819 177.300 -1.263 0.000 1.193 201 P CA -1.036 60.853 63.100 -2.018 0.000 0.770 201 P CB 0.135 30.046 31.700 -2.983 0.000 0.836 202 P HA 0.042 nan 4.420 nan 0.000 0.249 202 P C 0.167 177.148 177.300 -0.532 0.000 1.241 202 P CA 0.314 62.881 63.100 -0.888 0.000 0.781 202 P CB -0.145 31.348 31.700 -0.345 0.000 1.088 203 L N -2.486 118.444 121.223 -0.489 0.000 3.839 203 L HA -0.208 4.120 4.340 -0.020 0.000 0.416 203 L C 0.379 177.193 176.870 -0.093 0.000 1.195 203 L CA 0.077 54.779 54.840 -0.230 0.000 0.946 203 L CB -2.258 39.698 42.059 -0.171 0.000 1.891 203 L HN 0.100 nan 8.230 nan 0.000 0.963 204 L N 0.761 121.921 121.223 -0.105 0.000 2.490 204 L HA 0.011 4.339 4.340 -0.020 0.000 0.274 204 L C 1.245 178.115 176.870 -0.001 0.000 1.201 204 L CA 0.426 55.234 54.840 -0.052 0.000 0.869 204 L CB 0.160 42.169 42.059 -0.085 0.000 1.123 204 L HN 0.181 nan 8.230 nan 0.000 0.484 205 E N 2.787 122.998 120.200 0.018 0.000 2.028 205 E HA 0.130 4.468 4.350 -0.020 0.000 0.275 205 E C -0.216 176.404 176.600 0.034 0.000 1.171 205 E CA -0.248 56.183 56.400 0.051 0.000 1.186 205 E CB 0.118 29.855 29.700 0.061 0.000 1.256 205 E HN 0.630 nan 8.360 nan 0.000 0.474 206 C N 0.773 120.086 119.300 0.022 0.000 3.386 206 C HA 0.238 4.686 4.460 -0.020 0.000 0.279 206 C C 0.562 175.562 174.990 0.017 0.000 1.508 206 C CA -0.558 58.468 59.018 0.014 0.000 1.801 206 C CB -0.504 27.227 27.740 -0.015 0.000 2.798 206 C HN 0.264 nan 8.230 nan 0.000 0.605 207 V N 1.497 121.403 119.914 -0.013 0.000 2.435 207 V HA 0.430 4.538 4.120 -0.020 0.000 0.290 207 V C 0.122 176.098 176.094 -0.197 0.000 1.030 207 V CA 0.287 62.494 62.300 -0.155 0.000 0.881 207 V CB 1.716 33.330 31.823 -0.348 0.000 0.983 207 V HN 0.342 nan 8.190 nan 0.000 0.445 208 T N 4.491 118.879 114.554 -0.277 0.000 2.753 208 T HA 0.333 4.671 4.350 -0.020 0.000 0.297 208 T C -0.619 173.833 174.700 -0.414 0.000 0.981 208 T CA -0.067 61.877 62.100 -0.261 0.000 0.956 208 T CB 0.150 68.873 68.868 -0.242 0.000 0.936 208 T HN 0.566 nan 8.240 nan 0.000 0.463 209 W N 3.672 124.733 121.300 -0.399 0.000 2.315 209 W HA 0.586 5.232 4.660 -0.024 0.000 0.316 209 W C -0.010 176.348 176.519 -0.267 0.000 1.211 209 W CA -0.751 56.361 57.345 -0.388 0.000 1.201 209 W CB 0.597 29.685 29.460 -0.620 0.000 1.184 209 W HN 0.437 nan 8.180 nan 0.000 0.544 210 I N 4.560 125.130 120.570 -0.000 0.000 2.448 210 I HA 0.206 4.364 4.170 -0.020 0.000 0.281 210 I C -0.871 175.280 176.117 0.056 0.000 1.027 210 I CA -0.873 60.386 61.300 -0.070 0.000 1.111 210 I CB 0.957 38.728 38.000 -0.383 0.000 1.236 210 I HN -0.081 nan 8.210 nan 0.000 0.452 211 V N 6.969 127.002 119.914 0.198 0.000 2.347 211 V HA 0.371 4.479 4.120 -0.020 0.000 0.280 211 V C 0.381 176.614 176.094 0.231 0.000 1.021 211 V CA -0.599 61.788 62.300 0.145 0.000 0.847 211 V CB 1.627 33.513 31.823 0.106 0.000 0.990 211 V HN 0.498 nan 8.190 nan 0.000 0.444 212 L N 4.309 125.579 121.223 0.078 0.000 2.456 212 L HA 0.246 4.574 4.340 -0.020 0.000 0.272 212 L C 1.659 178.582 176.870 0.088 0.000 1.189 212 L CA 0.037 54.911 54.840 0.057 0.000 0.846 212 L CB 0.477 42.535 42.059 -0.003 0.000 1.111 212 L HN 0.707 nan 8.230 nan 0.000 0.475 213 K N 2.267 122.585 120.400 -0.137 0.000 2.062 213 K HA -0.069 4.239 4.320 -0.020 0.000 0.205 213 K C 0.706 177.321 176.600 0.025 0.000 1.051 213 K CA 0.742 56.908 56.287 -0.201 0.000 0.941 213 K CB 0.232 32.270 32.500 -0.771 0.000 0.719 213 K HN 0.630 nan 8.250 nan 0.000 0.440 214 E N 2.675 122.844 120.200 -0.052 0.000 2.223 214 E HA 0.122 4.460 4.350 -0.020 0.000 0.282 214 E C -2.349 174.276 176.600 0.040 0.000 1.046 214 E CA -2.402 53.993 56.400 -0.008 0.000 0.857 214 E CB 0.916 30.585 29.700 -0.052 0.000 1.055 214 E HN 0.156 nan 8.360 nan 0.000 0.409 215 P HA 0.190 nan 4.420 nan 0.000 0.278 215 P C -0.277 177.058 177.300 0.058 0.000 1.258 215 P CA -0.405 62.722 63.100 0.045 0.000 0.811 215 P CB 0.961 32.648 31.700 -0.021 0.000 1.063 216 I N -2.217 118.395 120.570 0.070 0.000 2.577 216 I HA 0.518 4.676 4.170 -0.020 0.000 0.305 216 I C -0.163 176.002 176.117 0.080 0.000 0.986 216 I CA -0.719 60.624 61.300 0.070 0.000 1.189 216 I CB 1.491 39.539 38.000 0.081 0.000 1.355 216 I HN 0.070 nan 8.210 nan 0.000 0.476 217 S N 3.532 119.269 115.700 0.062 0.000 2.508 217 S HA 0.655 5.113 4.470 -0.020 0.000 0.284 217 S C -0.227 174.392 174.600 0.031 0.000 1.192 217 S CA -0.668 57.563 58.200 0.051 0.000 1.070 217 S CB 1.603 64.826 63.200 0.040 0.000 1.004 217 S HN 0.631 nan 8.310 nan 0.000 0.493 218 V N 0.794 120.711 119.914 0.005 0.000 2.914 218 V HA 0.879 4.987 4.120 -0.020 0.000 0.314 218 V C 0.069 176.127 176.094 -0.060 0.000 1.084 218 V CA -1.118 61.155 62.300 -0.044 0.000 0.963 218 V CB 1.605 33.358 31.823 -0.118 0.000 1.025 218 V HN 0.840 nan 8.190 nan 0.000 0.432 219 S N 1.531 117.185 115.700 -0.076 0.000 2.632 219 S HA 0.303 4.761 4.470 -0.020 0.000 0.267 219 S C 1.379 175.921 174.600 -0.096 0.000 1.276 219 S CA 0.148 58.308 58.200 -0.066 0.000 0.998 219 S CB 1.196 64.365 63.200 -0.051 0.000 0.953 219 S HN 1.837 nan 8.310 nan 0.000 0.547 220 S N 1.038 116.698 115.700 -0.068 0.000 2.382 220 S HA -0.176 4.282 4.470 -0.020 0.000 0.228 220 S C 1.366 175.912 174.600 -0.089 0.000 1.027 220 S CA 1.319 59.477 58.200 -0.070 0.000 0.991 220 S CB -0.875 62.301 63.200 -0.040 0.000 0.823 220 S HN 0.792 nan 8.310 nan 0.000 0.469 221 E N 1.787 121.940 120.200 -0.077 0.000 2.077 221 E HA -0.096 4.242 4.350 -0.020 0.000 0.193 221 E C 2.395 178.925 176.600 -0.117 0.000 0.989 221 E CA 1.458 57.813 56.400 -0.075 0.000 0.800 221 E CB -0.415 29.254 29.700 -0.052 0.000 0.746 221 E HN 0.702 nan 8.360 nan 0.000 0.452 222 Q N -0.111 119.594 119.800 -0.157 0.000 2.050 222 Q HA -0.098 4.230 4.340 -0.020 0.000 0.202 222 Q C 2.338 178.070 176.000 -0.447 0.000 0.980 222 Q CA 1.384 57.043 55.803 -0.241 0.000 0.840 222 Q CB -0.260 28.332 28.738 -0.244 0.000 0.898 222 Q HN 0.207 nan 8.270 nan 0.000 0.424 223 V N 0.920 120.541 119.914 -0.488 0.000 2.626 223 V HA -0.179 3.929 4.120 -0.020 0.000 0.252 223 V C 1.943 177.846 176.094 -0.319 0.000 1.067 223 V CA 1.139 63.061 62.300 -0.630 0.000 1.081 223 V CB -0.227 31.357 31.823 -0.399 0.000 0.686 223 V HN 0.335 nan 8.190 nan 0.000 0.468 224 L N -0.420 120.697 121.223 -0.177 0.000 2.131 224 L HA -0.182 4.145 4.340 -0.020 0.000 0.210 224 L C 2.587 179.423 176.870 -0.057 0.000 1.092 224 L CA 1.775 56.569 54.840 -0.077 0.000 0.759 224 L CB -0.478 41.550 42.059 -0.052 0.000 0.903 224 L HN 0.295 nan 8.230 nan 0.000 0.435 225 K N -0.997 119.356 120.400 -0.078 0.000 2.217 225 K HA -0.099 4.208 4.320 -0.020 0.000 0.202 225 K C 2.019 178.615 176.600 -0.006 0.000 1.051 225 K CA 0.863 57.127 56.287 -0.039 0.000 0.952 225 K CB -0.066 32.407 32.500 -0.045 0.000 0.736 225 K HN 0.070 nan 8.250 nan 0.000 0.453 226 F N 1.772 121.485 119.950 -0.396 0.000 2.134 226 F HA -0.111 4.413 4.527 -0.005 0.000 0.299 226 F C 1.950 177.540 175.800 -0.350 0.000 1.097 226 F CA 1.226 58.815 58.000 -0.685 0.000 1.264 226 F CB -0.385 37.815 39.000 -1.332 0.000 1.001 226 F HN -0.079 nan 8.300 nan 0.000 0.479 227 R N 0.049 120.582 120.500 0.056 0.000 2.339 227 R HA -0.061 4.267 4.340 -0.020 0.000 0.199 227 R C 1.580 177.955 176.300 0.125 0.000 1.018 227 R CA 0.492 56.727 56.100 0.226 0.000 1.036 227 R CB -0.215 30.199 30.300 0.190 0.000 0.899 227 R HN 0.283 nan 8.270 nan 0.000 0.473 228 K N 0.267 120.699 120.400 0.054 0.000 2.379 228 K HA 0.129 4.437 4.320 -0.020 0.000 0.194 228 K C 0.443 177.048 176.600 0.008 0.000 1.031 228 K CA 0.047 56.346 56.287 0.021 0.000 1.037 228 K CB 0.311 32.806 32.500 -0.008 0.000 0.824 228 K HN 0.076 nan 8.250 nan 0.000 0.516 229 L N 1.415 122.652 121.223 0.022 0.000 2.476 229 L HA 0.016 4.344 4.340 -0.020 0.000 0.264 229 L C 0.141 176.996 176.870 -0.025 0.000 1.224 229 L CA 0.159 55.004 54.840 0.007 0.000 0.821 229 L CB 0.267 42.373 42.059 0.078 0.000 1.101 229 L HN 0.149 nan 8.230 nan 0.000 0.488 230 N N -0.120 118.559 118.700 -0.036 0.000 2.319 230 N HA 0.289 5.017 4.740 -0.020 0.000 0.305 230 N C 0.101 175.599 175.510 -0.020 0.000 1.103 230 N CA -0.631 52.395 53.050 -0.039 0.000 0.815 230 N CB 1.702 40.196 38.487 0.012 0.000 1.288 230 N HN 0.426 nan 8.380 nan 0.000 0.493 231 F N 0.310 120.266 119.950 0.010 0.000 2.335 231 F HA -0.030 4.462 4.527 -0.059 0.000 0.296 231 F C 1.630 177.388 175.800 -0.069 0.000 1.091 231 F CA 0.001 57.972 58.000 -0.047 0.000 1.399 231 F CB 0.189 39.164 39.000 -0.043 0.000 1.067 231 F HN 0.520 nan 8.300 nan 0.000 0.520 232 N N 1.153 119.953 118.700 0.166 0.000 2.381 232 N HA 0.153 4.881 4.740 -0.020 0.000 0.254 232 N C 0.187 175.724 175.510 0.045 0.000 1.264 232 N CA 0.170 53.270 53.050 0.084 0.000 0.942 232 N CB 0.627 39.159 38.487 0.075 0.000 1.190 232 N HN 0.035 nan 8.380 nan 0.000 0.495 233 G N -0.922 107.895 108.800 0.029 0.000 2.502 233 G HA2 0.151 4.099 3.960 -0.020 0.000 0.305 233 G HA3 0.151 4.099 3.960 -0.020 0.000 0.305 233 G C -0.494 174.413 174.900 0.011 0.000 1.190 233 G CA -0.603 44.505 45.100 0.012 0.000 0.933 233 G HN 0.752 nan 8.290 nan 0.000 0.503 234 E N -0.696 119.506 120.200 0.003 0.000 2.414 234 E HA 0.330 4.668 4.350 -0.020 0.000 0.263 234 E C 1.300 177.902 176.600 0.004 0.000 1.000 234 E CA 0.856 57.257 56.400 0.002 0.000 0.914 234 E CB 0.086 29.784 29.700 -0.004 0.000 0.948 234 E HN 1.100 nan 8.360 nan 0.000 0.444 235 G N 3.359 112.162 108.800 0.005 0.000 2.159 235 G HA2 -0.279 3.669 3.960 -0.020 0.000 0.256 235 G HA3 -0.279 3.669 3.960 -0.020 0.000 0.256 235 G C -0.128 174.779 174.900 0.010 0.000 0.977 235 G CA 0.526 45.630 45.100 0.006 0.000 0.652 235 G HN 0.598 nan 8.290 nan 0.000 0.531 236 E N 0.268 120.477 120.200 0.015 0.000 2.249 236 E HA 0.503 4.841 4.350 -0.020 0.000 0.263 236 E C -2.580 174.036 176.600 0.027 0.000 0.950 236 E CA -2.297 54.116 56.400 0.021 0.000 0.827 236 E CB 1.092 30.807 29.700 0.025 0.000 1.220 236 E HN 0.065 nan 8.360 nan 0.000 0.411 237 P HA -0.069 nan 4.420 nan 0.000 0.264 237 P C -0.796 176.532 177.300 0.047 0.000 1.183 237 P CA 0.367 63.489 63.100 0.036 0.000 0.763 237 P CB 0.384 32.107 31.700 0.038 0.000 0.807 238 E N 2.283 122.510 120.200 0.045 0.000 2.290 238 E HA 0.063 4.401 4.350 -0.020 0.000 0.277 238 E C -0.507 176.137 176.600 0.073 0.000 1.035 238 E CA -0.199 56.233 56.400 0.052 0.000 0.873 238 E CB 0.385 30.108 29.700 0.039 0.000 1.029 238 E HN 0.218 nan 8.360 nan 0.000 0.419 239 E N 5.048 125.308 120.200 0.100 0.000 2.235 239 E HA 0.216 4.554 4.350 -0.020 0.000 0.252 239 E C -1.106 175.571 176.600 0.128 0.000 0.886 239 E CA -0.523 55.968 56.400 0.152 0.000 0.767 239 E CB 0.660 30.493 29.700 0.221 0.000 1.205 239 E HN 0.513 nan 8.360 nan 0.000 0.421 240 L N 3.928 125.196 121.223 0.075 0.000 2.525 240 L HA 0.111 4.439 4.340 -0.020 0.000 0.278 240 L C 0.999 177.729 176.870 -0.234 0.000 1.218 240 L CA 0.378 55.211 54.840 -0.013 0.000 0.878 240 L CB 0.333 42.417 42.059 0.042 0.000 1.127 240 L HN 0.595 nan 8.230 nan 0.000 0.492 241 M N 6.074 125.405 119.600 -0.449 0.000 2.557 241 M HA 0.330 4.798 4.480 -0.020 0.000 0.328 241 M C -0.770 175.272 176.300 -0.430 0.000 1.423 241 M CA -0.332 54.296 55.300 -1.121 0.000 1.418 241 M CB -0.123 32.086 32.600 -0.653 0.000 1.381 241 M HN 0.448 nan 8.290 nan 0.000 0.467 242 V N 0.792 120.485 119.914 -0.367 0.000 3.114 242 V HA 0.567 4.675 4.120 -0.020 0.000 0.308 242 V C -0.395 175.690 176.094 -0.014 0.000 1.168 242 V CA -0.954 61.308 62.300 -0.063 0.000 1.015 242 V CB 1.933 33.851 31.823 0.159 0.000 1.050 242 V HN 0.727 nan 8.190 nan 0.000 0.433 243 D N 2.276 122.712 120.400 0.059 0.000 2.689 243 D HA -0.153 4.475 4.640 -0.020 0.000 0.237 243 D C 0.245 176.413 176.300 -0.221 0.000 1.148 243 D CA 1.381 55.484 54.000 0.172 0.000 0.656 243 D CB -0.882 40.009 40.800 0.152 0.000 1.050 243 D HN 1.066 nan 8.370 nan 0.000 0.426 244 N N 0.324 118.806 118.700 -0.363 0.000 2.758 244 N HA 0.066 4.794 4.740 -0.020 0.000 0.293 244 N C -0.092 175.099 175.510 -0.531 0.000 1.273 244 N CA -0.583 51.843 53.050 -1.041 0.000 1.022 244 N CB -0.398 37.657 38.487 -0.720 0.000 1.334 244 N HN 0.429 nan 8.380 nan 0.000 0.519 245 W N -0.495 120.686 121.300 -0.199 0.000 2.761 245 W HA 0.555 5.201 4.660 -0.022 0.000 0.340 245 W C -0.502 176.177 176.519 0.266 0.000 1.072 245 W CA -1.085 56.333 57.345 0.121 0.000 1.215 245 W CB 0.752 30.264 29.460 0.088 0.000 1.420 245 W HN -0.139 nan 8.180 nan 0.000 0.519 246 R N 3.862 124.612 120.500 0.417 0.000 2.368 246 R HA 0.425 4.753 4.340 -0.020 0.000 0.302 246 R C -2.143 174.312 176.300 0.258 0.000 1.002 246 R CA -1.516 54.702 56.100 0.196 0.000 0.929 246 R CB 1.653 32.093 30.300 0.233 0.000 1.073 246 R HN 0.195 nan 8.270 nan 0.000 0.464 247 P HA 0.090 nan 4.420 nan 0.000 0.274 247 P C -0.973 176.380 177.300 0.088 0.000 1.256 247 P CA -0.353 62.891 63.100 0.241 0.000 0.795 247 P CB 0.646 32.423 31.700 0.128 0.000 1.038 248 A N 1.790 124.649 122.820 0.065 0.000 2.540 248 A HA 0.102 4.410 4.320 -0.020 0.000 0.239 248 A C 0.502 178.066 177.584 -0.033 0.000 1.061 248 A CA 0.266 52.290 52.037 -0.022 0.000 0.758 248 A CB -0.469 18.514 19.000 -0.028 0.000 0.991 248 A HN 0.439 nan 8.150 nan 0.000 0.502 249 Q N 0.933 120.701 119.800 -0.054 0.000 2.241 249 Q HA 0.464 4.792 4.340 -0.020 0.000 0.262 249 Q C -2.525 173.448 176.000 -0.045 0.000 1.014 249 Q CA -2.121 53.659 55.803 -0.038 0.000 0.885 249 Q CB 0.256 28.984 28.738 -0.017 0.000 1.311 249 Q HN 0.472 nan 8.270 nan 0.000 0.461 250 P HA -0.046 nan 4.420 nan 0.000 0.264 250 P C 0.546 177.826 177.300 -0.033 0.000 1.193 250 P CA -0.010 63.071 63.100 -0.033 0.000 0.763 250 P CB 0.447 32.133 31.700 -0.023 0.000 0.810 251 L N 4.381 125.573 121.223 -0.050 0.000 2.141 251 L HA -0.113 4.215 4.340 -0.020 0.000 0.209 251 L C 1.081 177.943 176.870 -0.014 0.000 1.094 251 L CA 1.592 56.397 54.840 -0.058 0.000 0.763 251 L CB -0.760 41.251 42.059 -0.080 0.000 0.908 251 L HN 0.416 nan 8.230 nan 0.000 0.437 252 K N -1.127 119.268 120.400 -0.009 0.000 1.939 252 K HA -0.368 3.940 4.320 -0.020 0.000 0.165 252 K C 0.405 177.013 176.600 0.013 0.000 1.508 252 K CA 1.608 57.899 56.287 0.006 0.000 0.525 252 K CB -1.366 31.145 32.500 0.018 0.000 0.615 252 K HN 0.325 nan 8.250 nan 0.000 0.888 253 N N 2.355 121.070 118.700 0.026 0.000 3.254 253 N HA 0.074 4.802 4.740 -0.020 0.000 0.308 253 N C -1.044 174.494 175.510 0.046 0.000 1.281 253 N CA 0.287 53.356 53.050 0.031 0.000 1.212 253 N CB -0.001 38.505 38.487 0.031 0.000 1.478 253 N HN 0.217 nan 8.380 nan 0.000 0.548 254 R N 0.231 120.757 120.500 0.044 0.000 2.808 254 R HA 0.407 4.735 4.340 -0.020 0.000 0.272 254 R C -0.886 175.443 176.300 0.047 0.000 0.995 254 R CA -0.789 55.352 56.100 0.068 0.000 0.917 254 R CB 1.918 32.283 30.300 0.108 0.000 1.217 254 R HN 0.302 nan 8.270 nan 0.000 0.471 255 Q N 1.489 121.332 119.800 0.071 0.000 2.356 255 Q HA 0.475 4.803 4.340 -0.020 0.000 0.270 255 Q C -0.811 175.245 176.000 0.093 0.000 1.058 255 Q CA -0.689 55.146 55.803 0.054 0.000 0.802 255 Q CB 2.895 31.661 28.738 0.048 0.000 1.303 255 Q HN 0.413 nan 8.270 nan 0.000 0.444 256 I N 2.758 123.366 120.570 0.064 0.000 2.331 256 I HA 0.270 4.428 4.170 -0.020 0.000 0.292 256 I C -0.123 176.079 176.117 0.141 0.000 0.998 256 I CA -0.647 60.727 61.300 0.124 0.000 1.267 256 I CB 0.640 38.651 38.000 0.018 0.000 1.386 256 I HN 0.224 nan 8.210 nan 0.000 0.476 257 K N 5.127 125.641 120.400 0.190 0.000 2.138 257 K HA 0.725 5.032 4.320 -0.020 0.000 0.263 257 K C -0.575 176.108 176.600 0.139 0.000 0.965 257 K CA -0.587 55.768 56.287 0.114 0.000 0.868 257 K CB 2.183 34.721 32.500 0.064 0.000 1.083 257 K HN 0.647 nan 8.250 nan 0.000 0.443 258 A N 0.810 123.608 122.820 -0.036 0.000 2.324 258 A HA 0.344 4.652 4.320 -0.020 0.000 0.330 258 A C 0.863 178.197 177.584 -0.416 0.000 1.165 258 A CA -0.407 51.440 52.037 -0.316 0.000 0.813 258 A CB 0.660 19.252 19.000 -0.681 0.000 1.197 258 A HN 0.726 nan 8.150 nan 0.000 0.484 259 S N 0.579 115.935 115.700 -0.572 0.000 2.558 259 S HA 0.257 4.715 4.470 -0.020 0.000 0.217 259 S C 0.128 174.735 174.600 0.012 0.000 0.975 259 S CA 0.142 58.063 58.200 -0.465 0.000 0.912 259 S CB -0.701 61.793 63.200 -1.176 0.000 0.776 259 S HN 0.954 nan 8.310 nan 0.000 0.526 260 F N 0.213 120.133 119.950 -0.050 0.000 2.561 260 F HA 0.814 5.329 4.527 -0.021 0.000 0.321 260 F C -0.128 175.599 175.800 -0.121 0.000 1.065 260 F CA -1.809 56.142 58.000 -0.082 0.000 0.934 260 F CB 1.000 39.888 39.000 -0.187 0.000 1.215 260 F HN -0.301 nan 8.300 nan 0.000 0.471 261 K N 0.000 120.210 120.400 -0.317 0.000 2.780 261 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 261 K CA 0.000 56.023 56.287 -0.441 0.000 0.838 261 K CB 0.000 32.189 32.500 -0.518 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543