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 3jrm_1_F DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.424 177.584 -0.267 0.000 1.274 7 A CA 0.000 51.930 52.037 -0.178 0.000 0.836 7 A CB 0.000 18.920 19.000 -0.134 0.000 0.831 8 Y N -0.031 120.303 120.300 0.056 0.000 2.718 8 Y HA 0.321 4.871 4.550 0.000 0.000 0.322 8 Y C 1.377 177.361 175.900 0.141 0.000 1.122 8 Y CA 0.330 58.495 58.100 0.109 0.000 1.348 8 Y CB 0.411 38.977 38.460 0.177 0.000 1.174 8 Y HN 0.564 nan 8.280 nan 0.000 0.523 9 D N -1.253 119.240 120.400 0.155 0.000 2.486 9 D HA 0.115 4.755 4.640 0.000 0.000 0.243 9 D C 1.649 178.005 176.300 0.092 0.000 1.146 9 D CA 0.393 54.466 54.000 0.122 0.000 0.821 9 D CB 0.648 41.503 40.800 0.092 0.000 1.201 9 D HN -0.055 nan 8.370 nan 0.000 0.525 10 R N 0.096 120.630 120.500 0.058 0.000 2.446 10 R HA 0.555 4.895 4.340 0.000 0.000 0.254 10 R C -0.133 176.180 176.300 0.021 0.000 0.918 10 R CA -0.003 56.125 56.100 0.046 0.000 1.069 10 R CB 1.009 31.322 30.300 0.021 0.000 1.194 10 R HN 0.049 nan 8.270 nan 0.000 0.534 11 A N 0.750 123.572 122.820 0.004 0.000 2.381 11 A HA 0.397 4.717 4.320 0.000 0.000 0.299 11 A C 0.575 178.128 177.584 -0.051 0.000 1.049 11 A CA -0.599 51.426 52.037 -0.020 0.000 0.715 11 A CB 1.062 20.049 19.000 -0.021 0.000 1.222 11 A HN 0.026 nan 8.150 nan 0.000 0.428 12 I N 2.505 123.038 120.570 -0.063 0.000 2.502 12 I HA -0.178 3.992 4.170 0.000 0.000 0.258 12 I C 2.220 178.240 176.117 -0.161 0.000 1.172 12 I CA 2.726 63.965 61.300 -0.101 0.000 1.430 12 I CB 0.114 38.070 38.000 -0.073 0.000 1.086 12 I HN 0.727 nan 8.210 nan 0.000 0.440 13 T N -3.204 111.270 114.554 -0.134 0.000 3.122 13 T HA 0.247 4.597 4.350 0.000 0.000 0.250 13 T C 0.455 175.061 174.700 -0.156 0.000 1.067 13 T CA -0.191 61.811 62.100 -0.163 0.000 0.966 13 T CB -0.551 68.254 68.868 -0.105 0.000 1.002 13 T HN -0.061 nan 8.240 nan 0.000 0.542 14 V N 2.362 122.196 119.914 -0.134 0.000 2.370 14 V HA 0.466 4.586 4.120 0.000 0.000 0.283 14 V C -0.497 175.559 176.094 -0.063 0.000 1.023 14 V CA -1.172 61.114 62.300 -0.024 0.000 0.857 14 V CB 0.474 32.332 31.823 0.058 0.000 0.985 14 V HN 0.331 nan 8.190 nan 0.000 0.443 15 F N 3.165 123.134 119.950 0.031 0.000 2.399 15 F HA 0.374 4.901 4.527 0.000 0.000 0.342 15 F C 1.229 177.046 175.800 0.028 0.000 1.106 15 F CA 0.221 58.212 58.000 -0.015 0.000 1.196 15 F CB 1.408 40.382 39.000 -0.045 0.000 1.163 15 F HN 0.602 nan 8.300 nan 0.000 0.547 16 S N 3.055 118.847 115.700 0.153 0.000 2.608 16 S HA 0.261 4.732 4.470 0.000 0.000 0.261 16 S C -1.921 172.582 174.600 -0.161 0.000 1.314 16 S CA -1.031 57.125 58.200 -0.074 0.000 0.992 16 S CB 1.056 64.286 63.200 0.049 0.000 0.935 16 S HN 0.402 nan 8.310 nan 0.000 0.564 17 P HA -0.007 nan 4.420 nan 0.000 0.225 17 P C 0.162 177.387 177.300 -0.125 0.000 1.148 17 P CA 0.973 63.943 63.100 -0.216 0.000 0.779 17 P CB -0.078 31.471 31.700 -0.252 0.000 0.780 18 D N -1.543 118.798 120.400 -0.098 0.000 2.328 18 D HA 0.140 4.780 4.640 0.000 0.000 0.221 18 D C 1.116 177.371 176.300 -0.075 0.000 1.072 18 D CA 0.480 54.439 54.000 -0.068 0.000 0.850 18 D CB -0.147 40.634 40.800 -0.032 0.000 0.922 18 D HN 0.122 nan 8.370 nan 0.000 0.516 19 G N 1.913 110.674 108.800 -0.065 0.000 2.248 19 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 19 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 19 G C 0.004 174.961 174.900 0.094 0.000 1.082 19 G CA -0.346 44.731 45.100 -0.037 0.000 0.863 19 G HN 0.268 nan 8.290 nan 0.000 0.495 20 R N -1.171 119.323 120.500 -0.011 0.000 2.732 20 R HA 0.730 5.070 4.340 0.000 0.000 0.278 20 R C -0.024 176.050 176.300 -0.376 0.000 0.976 20 R CA -0.930 54.991 56.100 -0.299 0.000 0.963 20 R CB 1.366 31.221 30.300 -0.741 0.000 1.150 20 R HN 0.162 nan 8.270 nan 0.000 0.478 21 L N 3.171 124.124 121.223 -0.450 0.000 2.387 21 L HA 0.284 4.624 4.340 0.000 0.000 0.259 21 L C 0.173 176.807 176.870 -0.393 0.000 1.050 21 L CA -0.273 54.320 54.840 -0.411 0.000 0.922 21 L CB 0.592 42.423 42.059 -0.380 0.000 1.280 21 L HN 0.658 nan 8.230 nan 0.000 0.449 22 F N 0.387 120.181 119.950 -0.259 0.000 2.171 22 F HA -0.198 4.330 4.527 0.000 0.000 0.300 22 F C 2.477 177.810 175.800 -0.778 0.000 1.090 22 F CA 1.105 58.809 58.000 -0.492 0.000 1.293 22 F CB -0.108 38.587 39.000 -0.508 0.000 1.013 22 F HN 0.478 nan 8.300 nan 0.000 0.486 23 Q N 0.386 119.984 119.800 -0.338 0.000 2.135 23 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 23 Q C 2.198 178.136 176.000 -0.102 0.000 0.981 23 Q CA 1.483 57.154 55.803 -0.221 0.000 0.856 23 Q CB -0.471 28.217 28.738 -0.083 0.000 0.902 23 Q HN 0.271 nan 8.270 nan 0.000 0.425 24 V N 0.419 120.263 119.914 -0.116 0.000 2.358 24 V HA -0.234 3.886 4.120 0.000 0.000 0.246 24 V C 1.933 178.027 176.094 -0.001 0.000 1.047 24 V CA 2.103 64.375 62.300 -0.047 0.000 1.035 24 V CB -0.495 31.285 31.823 -0.072 0.000 0.658 24 V HN 0.414 nan 8.190 nan 0.000 0.452 25 E N -1.019 119.158 120.200 -0.037 0.000 2.150 25 E HA -0.184 4.166 4.350 0.000 0.000 0.193 25 E C 2.106 178.852 176.600 0.243 0.000 0.985 25 E CA 1.363 57.806 56.400 0.072 0.000 0.814 25 E CB -0.181 29.562 29.700 0.072 0.000 0.752 25 E HN 0.746 nan 8.360 nan 0.000 0.466 26 Y N 0.072 120.430 120.300 0.097 0.000 2.263 26 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 26 Y C 2.578 178.510 175.900 0.052 0.000 1.130 26 Y CA -0.063 58.081 58.100 0.074 0.000 1.179 26 Y CB -0.042 38.461 38.460 0.071 0.000 0.998 26 Y HN 0.096 nan 8.280 nan 0.000 0.532 27 A N 0.960 123.904 122.820 0.206 0.000 1.917 27 A HA -0.275 4.045 4.320 0.000 0.000 0.219 27 A C 2.071 179.722 177.584 0.112 0.000 1.182 27 A CA 1.903 54.018 52.037 0.130 0.000 0.633 27 A CB -0.671 18.389 19.000 0.098 0.000 0.819 27 A HN 0.388 nan 8.150 nan 0.000 0.448 28 R N -0.531 120.038 120.500 0.114 0.000 2.152 28 R HA -0.089 4.251 4.340 0.000 0.000 0.232 28 R C 1.941 178.292 176.300 0.085 0.000 1.117 28 R CA 1.285 57.440 56.100 0.092 0.000 0.981 28 R CB -0.112 30.241 30.300 0.088 0.000 0.870 28 R HN 0.517 nan 8.270 nan 0.000 0.451 29 E N 0.100 120.363 120.200 0.105 0.000 2.150 29 E HA -0.113 4.237 4.350 0.000 0.000 0.193 29 E C 1.928 178.556 176.600 0.045 0.000 0.985 29 E CA 1.091 57.533 56.400 0.070 0.000 0.814 29 E CB -0.150 29.586 29.700 0.060 0.000 0.752 29 E HN 0.359 nan 8.360 nan 0.000 0.466 30 A N 1.131 123.984 122.820 0.054 0.000 1.940 30 A HA -0.164 4.157 4.320 0.000 0.000 0.219 30 A C 2.572 180.173 177.584 0.029 0.000 1.176 30 A CA 1.496 53.556 52.037 0.038 0.000 0.631 30 A CB -0.645 18.384 19.000 0.048 0.000 0.814 30 A HN 0.147 nan 8.150 nan 0.000 0.446 31 V N 0.046 119.980 119.914 0.034 0.000 2.407 31 V HA -0.262 3.858 4.120 0.000 0.000 0.248 31 V C 2.285 178.384 176.094 0.009 0.000 1.055 31 V CA 2.246 64.558 62.300 0.020 0.000 1.049 31 V CB -0.712 31.125 31.823 0.024 0.000 0.662 31 V HN 0.554 nan 8.190 nan 0.000 0.455 32 K N 0.255 120.664 120.400 0.015 0.000 2.280 32 K HA -0.124 4.196 4.320 0.000 0.000 0.202 32 K C 1.877 178.477 176.600 -0.000 0.000 1.047 32 K CA 0.950 57.241 56.287 0.007 0.000 0.942 32 K CB -0.151 32.358 32.500 0.014 0.000 0.739 32 K HN 0.472 nan 8.250 nan 0.000 0.457 33 K N 0.628 121.029 120.400 0.001 0.000 2.487 33 K HA 0.026 4.346 4.320 0.000 0.000 0.192 33 K C 0.946 177.541 176.600 -0.008 0.000 1.027 33 K CA 0.105 56.390 56.287 -0.004 0.000 1.054 33 K CB 0.411 32.910 32.500 -0.002 0.000 0.824 33 K HN 0.094 nan 8.250 nan 0.000 0.510 34 G N 1.311 110.105 108.800 -0.011 0.000 2.476 34 G HA2 0.175 4.135 3.960 0.000 0.000 0.286 34 G HA3 0.175 4.135 3.960 0.000 0.000 0.286 34 G C -0.159 174.726 174.900 -0.024 0.000 1.177 34 G CA -0.583 44.506 45.100 -0.018 0.000 0.870 34 G HN 0.158 nan 8.290 nan 0.000 0.528 35 S N -0.026 115.657 115.700 -0.029 0.000 2.585 35 S HA 0.369 4.840 4.470 0.000 0.000 0.273 35 S C 0.510 175.084 174.600 -0.044 0.000 1.339 35 S CA -0.381 57.798 58.200 -0.035 0.000 1.028 35 S CB 0.872 64.051 63.200 -0.035 0.000 0.906 35 S HN 0.571 nan 8.310 nan 0.000 0.528 36 T N 2.263 116.788 114.554 -0.049 0.000 2.919 36 T HA 0.579 4.929 4.350 0.000 0.000 0.302 36 T C 0.209 174.867 174.700 -0.070 0.000 1.031 36 T CA 0.117 62.181 62.100 -0.059 0.000 1.127 36 T CB 0.649 69.480 68.868 -0.062 0.000 0.952 36 T HN 1.081 nan 8.240 nan 0.000 0.540 37 A N 2.238 125.011 122.820 -0.078 0.000 2.515 37 A HA 0.882 5.202 4.320 0.000 0.000 0.296 37 A C -1.238 176.288 177.584 -0.095 0.000 1.094 37 A CA -0.997 50.987 52.037 -0.087 0.000 0.718 37 A CB 1.253 20.200 19.000 -0.088 0.000 1.307 37 A HN 0.886 nan 8.150 nan 0.000 0.408 38 L N -1.745 119.420 121.223 -0.096 0.000 2.479 38 L HA 1.045 5.385 4.340 0.000 0.000 0.255 38 L C -0.196 176.627 176.870 -0.079 0.000 1.026 38 L CA -0.272 54.508 54.840 -0.099 0.000 0.842 38 L CB 1.700 43.699 42.059 -0.099 0.000 1.444 38 L HN 1.240 nan 8.230 nan 0.000 0.409 39 G N 1.155 109.909 108.800 -0.076 0.000 2.659 39 G HA2 0.765 4.725 3.960 0.000 0.000 0.296 39 G HA3 0.765 4.725 3.960 0.000 0.000 0.296 39 G C -1.331 173.553 174.900 -0.027 0.000 1.369 39 G CA -0.647 44.437 45.100 -0.028 0.000 0.937 39 G HN 1.105 nan 8.290 nan 0.000 0.485 40 M N 0.138 119.764 119.600 0.044 0.000 2.470 40 M HA 0.602 5.082 4.480 0.000 0.000 0.285 40 M C -1.284 175.124 176.300 0.179 0.000 1.213 40 M CA -1.044 54.297 55.300 0.069 0.000 0.901 40 M CB 2.461 35.136 32.600 0.125 0.000 1.718 40 M HN 0.226 nan 8.290 nan 0.000 0.469 41 K N 2.697 123.185 120.400 0.148 0.000 2.270 41 K HA 0.542 4.862 4.320 0.000 0.000 0.276 41 K C -1.004 175.778 176.600 0.304 0.000 1.023 41 K CA 0.016 56.379 56.287 0.127 0.000 0.955 41 K CB 0.682 33.220 32.500 0.064 0.000 0.975 41 K HN 0.640 nan 8.250 nan 0.000 0.471 42 F N -1.084 118.931 119.950 0.108 0.000 2.814 42 F HA 0.634 5.161 4.527 0.000 0.000 0.353 42 F C -0.624 175.206 175.800 0.049 0.000 1.177 42 F CA -1.644 56.406 58.000 0.083 0.000 1.036 42 F CB 0.208 39.249 39.000 0.069 0.000 1.455 42 F HN 0.396 nan 8.300 nan 0.000 0.520 43 A N 1.348 124.358 122.820 0.316 0.000 2.526 43 A HA 0.180 4.500 4.320 0.000 0.000 0.267 43 A C 0.273 177.846 177.584 -0.019 0.000 1.095 43 A CA 0.600 52.721 52.037 0.139 0.000 0.775 43 A CB -1.999 17.117 19.000 0.194 0.000 1.036 43 A HN 0.937 nan 8.150 nan 0.000 0.510 44 N N 0.199 118.828 118.700 -0.118 0.000 2.725 44 N HA -0.176 4.564 4.740 0.000 0.000 0.249 44 N C 0.268 175.579 175.510 -0.332 0.000 1.103 44 N CA 1.359 54.316 53.050 -0.155 0.000 0.707 44 N CB -0.802 37.656 38.487 -0.048 0.000 1.043 44 N HN 1.342 nan 8.380 nan 0.000 0.553 45 G N -2.007 106.386 108.800 -0.679 0.000 2.488 45 G HA2 0.632 4.592 3.960 0.000 0.000 0.301 45 G HA3 0.632 4.592 3.960 0.000 0.000 0.301 45 G C -1.838 172.454 174.900 -1.014 0.000 1.339 45 G CA -0.013 44.504 45.100 -0.972 0.000 0.803 45 G HN 0.453 nan 8.290 nan 0.000 0.482 46 V N -0.421 119.133 119.914 -0.599 0.000 3.120 46 V HA 0.818 4.938 4.120 0.000 0.000 0.303 46 V C -1.585 174.608 176.094 0.165 0.000 1.238 46 V CA -0.461 61.761 62.300 -0.130 0.000 1.008 46 V CB 1.961 33.755 31.823 -0.048 0.000 1.064 46 V HN 1.643 nan 8.190 nan 0.000 0.434 47 L N 3.971 125.350 121.223 0.259 0.000 2.359 47 L HA 0.877 5.218 4.340 0.000 0.000 0.256 47 L C -1.647 175.290 176.870 0.112 0.000 1.026 47 L CA -0.718 54.249 54.840 0.213 0.000 0.828 47 L CB 2.098 44.262 42.059 0.175 0.000 1.406 47 L HN 0.556 nan 8.230 nan 0.000 0.413 48 L N 1.855 123.112 121.223 0.056 0.000 2.408 48 L HA 0.687 5.027 4.340 0.000 0.000 0.268 48 L C -1.078 175.735 176.870 -0.094 0.000 0.986 48 L CA -0.454 54.381 54.840 -0.008 0.000 0.820 48 L CB 2.246 44.310 42.059 0.009 0.000 1.303 48 L HN 0.593 nan 8.230 nan 0.000 0.411 49 I N 1.501 122.005 120.570 -0.109 0.000 2.533 49 I HA 0.399 4.569 4.170 0.000 0.000 0.290 49 I C -0.485 175.565 176.117 -0.112 0.000 1.056 49 I CA -0.344 60.871 61.300 -0.141 0.000 1.057 49 I CB 2.279 40.180 38.000 -0.164 0.000 1.240 49 I HN 0.460 nan 8.210 nan 0.000 0.423 50 S N 3.878 119.516 115.700 -0.104 0.000 2.561 50 S HA 0.324 4.794 4.470 0.000 0.000 0.303 50 S C -0.887 173.667 174.600 -0.077 0.000 1.110 50 S CA -0.642 57.506 58.200 -0.087 0.000 1.034 50 S CB 1.210 64.362 63.200 -0.080 0.000 1.010 50 S HN 0.618 nan 8.310 nan 0.000 0.482 51 D N 2.974 123.331 120.400 -0.072 0.000 2.399 51 D HA 0.231 4.871 4.640 0.000 0.000 0.241 51 D C -0.538 175.733 176.300 -0.049 0.000 1.133 51 D CA 0.364 54.329 54.000 -0.059 0.000 0.890 51 D CB 0.579 41.345 40.800 -0.057 0.000 1.201 51 D HN 0.569 nan 8.370 nan 0.000 0.432 52 K N 1.897 122.273 120.400 -0.039 0.000 2.535 52 K HA 0.254 4.574 4.320 0.000 0.000 0.253 52 K C -0.518 176.067 176.600 -0.026 0.000 0.953 52 K CA -0.977 55.291 56.287 -0.032 0.000 0.863 52 K CB 1.289 33.772 32.500 -0.027 0.000 1.111 52 K HN 0.232 nan 8.250 nan 0.000 0.431 53 K N 1.800 122.185 120.400 -0.025 0.000 2.062 53 K HA 0.054 4.374 4.320 0.000 0.000 0.251 53 K C -0.223 176.367 176.600 -0.016 0.000 1.113 53 K CA -0.418 55.858 56.287 -0.020 0.000 1.096 53 K CB -0.440 32.049 32.500 -0.018 0.000 1.099 53 K HN 0.211 nan 8.250 nan 0.000 0.350 54 V N 3.569 123.475 119.914 -0.014 0.000 2.686 54 V HA 0.127 4.247 4.120 0.000 0.000 0.295 54 V C 0.761 176.850 176.094 -0.009 0.000 1.055 54 V CA -0.504 61.790 62.300 -0.011 0.000 1.050 54 V CB 0.479 32.297 31.823 -0.008 0.000 0.984 54 V HN 0.954 nan 8.190 nan 0.000 0.482 55 R N 1.176 121.672 120.500 -0.007 0.000 2.508 55 R HA 0.546 4.886 4.340 0.000 0.000 0.420 55 R C -0.193 176.104 176.300 -0.005 0.000 0.866 55 R CA 0.175 56.271 56.100 -0.007 0.000 1.103 55 R CB 0.467 30.762 30.300 -0.008 0.000 1.657 55 R HN 0.682 nan 8.270 nan 0.000 0.562 56 S N 0.505 116.202 115.700 -0.004 0.000 2.972 56 S HA 0.015 4.485 4.470 0.000 0.000 0.259 56 S C -0.104 174.494 174.600 -0.003 0.000 0.686 56 S CA -0.507 57.691 58.200 -0.003 0.000 0.797 56 S CB 0.315 63.513 63.200 -0.003 0.000 1.004 56 S HN 0.537 nan 8.310 nan 0.000 0.580 57 R N 3.633 124.132 120.500 -0.002 0.000 2.235 57 R HA 0.173 4.513 4.340 0.000 0.000 0.213 57 R C 1.508 177.808 176.300 -0.001 0.000 1.059 57 R CA 1.175 57.274 56.100 -0.001 0.000 0.997 57 R CB -0.497 29.802 30.300 -0.000 0.000 0.884 57 R HN 0.601 nan 8.270 nan 0.000 0.462 58 L N 0.928 122.150 121.223 -0.001 0.000 2.395 58 L HA 0.117 4.457 4.340 0.000 0.000 0.218 58 L C 1.029 177.898 176.870 -0.001 0.000 1.130 58 L CA 0.109 54.948 54.840 -0.001 0.000 0.826 58 L CB -0.215 41.843 42.059 -0.001 0.000 0.941 58 L HN 0.155 nan 8.230 nan 0.000 0.451 59 I N 0.628 121.197 120.570 -0.002 0.000 2.696 59 I HA -0.005 4.165 4.170 0.000 0.000 0.284 59 I C 0.732 176.848 176.117 -0.002 0.000 1.129 59 I CA 0.207 61.506 61.300 -0.002 0.000 1.410 59 I CB 0.693 38.691 38.000 -0.004 0.000 1.399 59 I HN 0.066 nan 8.210 nan 0.000 0.579 60 E N 5.489 125.687 120.200 -0.002 0.000 2.152 60 E HA 0.025 4.375 4.350 0.000 0.000 0.285 60 E C 0.665 177.264 176.600 -0.002 0.000 1.043 60 E CA -0.185 56.214 56.400 -0.002 0.000 0.839 60 E CB 1.467 31.166 29.700 -0.001 0.000 1.069 60 E HN 0.461 nan 8.360 nan 0.000 0.399 61 Q N 4.446 124.245 119.800 -0.001 0.000 1.994 61 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 61 Q C 1.004 177.002 176.000 -0.002 0.000 0.976 61 Q CA 1.612 57.414 55.803 -0.002 0.000 0.828 61 Q CB 0.017 28.755 28.738 0.000 0.000 0.894 61 Q HN 0.466 nan 8.270 nan 0.000 0.432 62 N N 0.571 119.272 118.700 0.001 0.000 2.334 62 N HA -0.106 4.635 4.740 0.000 0.000 0.187 62 N C 1.274 176.783 175.510 -0.001 0.000 1.016 62 N CA 1.081 54.133 53.050 0.002 0.000 0.879 62 N CB -0.499 37.991 38.487 0.005 0.000 0.965 62 N HN 0.068 nan 8.380 nan 0.000 0.438 63 S N 0.201 115.899 115.700 -0.003 0.000 2.218 63 S HA 0.341 4.811 4.470 0.000 0.000 0.225 63 S C -0.012 174.582 174.600 -0.009 0.000 1.243 63 S CA -0.573 57.624 58.200 -0.006 0.000 1.057 63 S CB -0.242 62.955 63.200 -0.004 0.000 0.985 63 S HN 0.193 nan 8.310 nan 0.000 0.434 64 I N 2.337 122.901 120.570 -0.010 0.000 3.298 64 I HA 0.050 4.220 4.170 0.000 0.000 0.327 64 I C 0.220 176.326 176.117 -0.018 0.000 1.247 64 I CA 0.562 61.854 61.300 -0.014 0.000 1.416 64 I CB -1.473 36.520 38.000 -0.011 0.000 1.360 64 I HN 0.492 nan 8.210 nan 0.000 0.507 65 E N 5.057 125.242 120.200 -0.025 0.000 2.375 65 E HA 0.427 4.777 4.350 0.000 0.000 0.280 65 E C -0.669 175.905 176.600 -0.044 0.000 0.972 65 E CA -1.044 55.337 56.400 -0.031 0.000 0.782 65 E CB 1.483 31.167 29.700 -0.028 0.000 1.229 65 E HN 0.434 nan 8.360 nan 0.000 0.439 66 K N 1.145 121.513 120.400 -0.052 0.000 2.243 66 K HA 0.228 4.548 4.320 0.000 0.000 0.201 66 K C 0.812 177.360 176.600 -0.087 0.000 1.051 66 K CA 0.432 56.679 56.287 -0.067 0.000 0.970 66 K CB 0.079 32.539 32.500 -0.067 0.000 0.755 66 K HN 0.513 nan 8.250 nan 0.000 0.465 67 I N 2.848 123.365 120.570 -0.088 0.000 2.441 67 I HA 0.021 4.191 4.170 0.000 0.000 0.287 67 I C -0.004 176.045 176.117 -0.114 0.000 1.049 67 I CA 0.082 61.315 61.300 -0.112 0.000 1.381 67 I CB 0.750 38.686 38.000 -0.106 0.000 1.409 67 I HN 0.028 nan 8.210 nan 0.000 0.523 68 Q N 6.669 126.385 119.800 -0.139 0.000 2.304 68 Q HA 0.486 4.826 4.340 0.000 0.000 0.270 68 Q C -0.847 175.061 176.000 -0.154 0.000 1.035 68 Q CA -0.826 54.905 55.803 -0.120 0.000 0.781 68 Q CB 3.091 31.773 28.738 -0.093 0.000 1.261 68 Q HN 0.576 nan 8.270 nan 0.000 0.444 69 L N 3.264 124.396 121.223 -0.151 0.000 2.410 69 L HA 0.084 4.424 4.340 0.000 0.000 0.273 69 L C 1.274 178.100 176.870 -0.074 0.000 1.152 69 L CA -0.167 54.572 54.840 -0.168 0.000 0.855 69 L CB 0.344 42.318 42.059 -0.143 0.000 1.129 69 L HN 0.570 nan 8.230 nan 0.000 0.463 70 I N 1.025 121.576 120.570 -0.031 0.000 2.628 70 I HA 0.016 4.186 4.170 0.000 0.000 0.255 70 I C 0.767 176.908 176.117 0.041 0.000 1.119 70 I CA 0.983 62.308 61.300 0.042 0.000 1.448 70 I CB -0.867 37.214 38.000 0.136 0.000 1.133 70 I HN 0.718 nan 8.210 nan 0.000 0.438 71 D N -1.219 119.210 120.400 0.049 0.000 3.158 71 D HA 0.077 4.717 4.640 0.000 0.000 0.314 71 D C 0.312 176.616 176.300 0.006 0.000 1.308 71 D CA -0.375 53.653 54.000 0.046 0.000 1.001 71 D CB 0.233 41.095 40.800 0.103 0.000 1.389 71 D HN -0.289 nan 8.370 nan 0.000 0.595 72 D N -1.508 118.853 120.400 -0.065 0.000 2.312 72 D HA -0.022 4.618 4.640 0.000 0.000 0.211 72 D C 0.502 176.614 176.300 -0.313 0.000 0.964 72 D CA 1.081 54.913 54.000 -0.279 0.000 0.877 72 D CB -0.003 40.454 40.800 -0.570 0.000 0.924 72 D HN 0.377 nan 8.370 nan 0.000 0.515 73 Y N -0.717 119.712 120.300 0.215 0.000 2.500 73 Y HA 0.294 4.844 4.550 0.000 0.000 0.246 73 Y C 0.054 176.165 175.900 0.352 0.000 1.146 73 Y CA -0.331 57.918 58.100 0.249 0.000 1.230 73 Y CB 1.181 39.716 38.460 0.125 0.000 1.214 73 Y HN -0.328 nan 8.280 nan 0.000 0.526 74 V N 0.248 120.411 119.914 0.416 0.000 2.777 74 V HA 0.840 4.960 4.120 0.000 0.000 0.306 74 V C -0.568 175.575 176.094 0.082 0.000 1.112 74 V CA -1.168 61.337 62.300 0.341 0.000 0.917 74 V CB 1.465 33.444 31.823 0.260 0.000 1.018 74 V HN 0.088 nan 8.190 nan 0.000 0.426 75 A N 3.029 125.843 122.820 -0.009 0.000 2.479 75 A HA 1.087 5.408 4.320 0.000 0.000 0.296 75 A C -0.583 176.945 177.584 -0.093 0.000 1.121 75 A CA -0.247 51.642 52.037 -0.247 0.000 0.743 75 A CB 2.138 20.684 19.000 -0.757 0.000 1.323 75 A HN 1.849 nan 8.150 nan 0.000 0.415 76 A N -0.141 122.557 122.820 -0.204 0.000 2.475 76 A HA 0.760 5.080 4.320 0.000 0.000 0.301 76 A C -0.659 176.759 177.584 -0.277 0.000 1.059 76 A CA -0.178 51.640 52.037 -0.365 0.000 0.710 76 A CB 1.294 19.901 19.000 -0.655 0.000 1.288 76 A HN 2.081 nan 8.150 nan 0.000 0.408 77 V N -0.446 119.305 119.914 -0.271 0.000 2.815 77 V HA 0.954 5.074 4.120 0.000 0.000 0.314 77 V C 0.067 176.038 176.094 -0.206 0.000 1.064 77 V CA -0.095 62.089 62.300 -0.194 0.000 0.952 77 V CB 1.260 33.000 31.823 -0.139 0.000 1.020 77 V HN 1.389 nan 8.190 nan 0.000 0.439 78 T N -0.624 113.839 114.554 -0.151 0.000 2.901 78 T HA 0.806 5.156 4.350 0.000 0.000 0.293 78 T C -0.482 174.167 174.700 -0.084 0.000 1.084 78 T CA -0.481 61.543 62.100 -0.126 0.000 1.008 78 T CB 1.852 70.652 68.868 -0.114 0.000 1.170 78 T HN 1.314 nan 8.240 nan 0.000 0.509 79 S N -0.065 115.598 115.700 -0.062 0.000 2.572 79 S HA 0.813 5.283 4.470 0.000 0.000 0.274 79 S C 0.032 174.619 174.600 -0.021 0.000 1.150 79 S CA 0.599 58.774 58.200 -0.041 0.000 0.944 79 S CB 0.778 63.953 63.200 -0.042 0.000 1.071 79 S HN 2.129 nan 8.310 nan 0.000 0.479 80 G N 2.950 111.744 108.800 -0.011 0.000 2.225 80 G HA2 0.023 3.983 3.960 0.000 0.000 0.203 80 G HA3 0.023 3.983 3.960 0.000 0.000 0.203 80 G C -1.453 173.452 174.900 0.009 0.000 1.335 80 G CA -0.683 44.420 45.100 0.006 0.000 1.183 80 G HN 0.935 nan 8.290 nan 0.000 0.488 81 L N 2.086 123.324 121.223 0.024 0.000 2.562 81 L HA 0.168 4.509 4.340 0.000 0.000 0.271 81 L C 2.378 179.261 176.870 0.022 0.000 1.167 81 L CA 0.111 54.967 54.840 0.026 0.000 0.917 81 L CB 0.979 43.062 42.059 0.041 0.000 1.187 81 L HN 0.713 nan 8.230 nan 0.000 0.482 82 V N 1.629 121.551 119.914 0.012 0.000 2.295 82 V HA -0.277 3.843 4.120 0.000 0.000 0.246 82 V C 2.324 178.427 176.094 0.016 0.000 1.049 82 V CA 1.753 64.056 62.300 0.006 0.000 1.024 82 V CB -1.102 30.721 31.823 0.000 0.000 0.648 82 V HN 0.913 nan 8.190 nan 0.000 0.447 83 A N 0.723 123.558 122.820 0.025 0.000 1.877 83 A HA -0.249 4.071 4.320 0.000 0.000 0.216 83 A C 1.896 179.514 177.584 0.057 0.000 1.186 83 A CA 2.191 54.248 52.037 0.034 0.000 0.620 83 A CB -0.980 18.040 19.000 0.033 0.000 0.822 83 A HN 0.564 nan 8.150 nan 0.000 0.443 84 D N 0.090 120.537 120.400 0.079 0.000 2.116 84 D HA -0.098 4.542 4.640 0.000 0.000 0.193 84 D C 2.218 178.566 176.300 0.080 0.000 0.998 84 D CA 1.707 55.797 54.000 0.149 0.000 0.836 84 D CB -0.433 40.484 40.800 0.194 0.000 0.951 84 D HN 0.433 nan 8.370 nan 0.000 0.449 85 A N 0.537 123.375 122.820 0.030 0.000 1.908 85 A HA -0.225 4.095 4.320 0.000 0.000 0.218 85 A C 2.164 179.735 177.584 -0.021 0.000 1.181 85 A CA 1.770 53.795 52.037 -0.020 0.000 0.627 85 A CB -0.535 18.447 19.000 -0.029 0.000 0.818 85 A HN 0.146 nan 8.150 nan 0.000 0.445 86 R N -0.448 120.054 120.500 0.003 0.000 2.073 86 R HA -0.100 4.240 4.340 0.000 0.000 0.234 86 R C 1.940 178.252 176.300 0.019 0.000 1.134 86 R CA 1.800 57.904 56.100 0.006 0.000 0.952 86 R CB -0.419 29.890 30.300 0.014 0.000 0.850 86 R HN 0.306 nan 8.270 nan 0.000 0.433 87 V N 1.299 121.235 119.914 0.037 0.000 2.407 87 V HA -0.239 3.881 4.120 0.000 0.000 0.248 87 V C 2.309 178.418 176.094 0.025 0.000 1.055 87 V CA 1.581 63.917 62.300 0.060 0.000 1.049 87 V CB -0.317 31.576 31.823 0.117 0.000 0.662 87 V HN 0.358 nan 8.190 nan 0.000 0.455 88 L N -0.921 120.260 121.223 -0.070 0.000 2.109 88 L HA -0.083 4.258 4.340 0.000 0.000 0.207 88 L C 2.427 179.314 176.870 0.029 0.000 1.086 88 L CA 0.776 55.533 54.840 -0.138 0.000 0.760 88 L CB -0.384 41.502 42.059 -0.289 0.000 0.910 88 L HN 0.181 nan 8.230 nan 0.000 0.437 89 V N -0.100 119.823 119.914 0.016 0.000 2.343 89 V HA -0.290 3.830 4.120 0.000 0.000 0.247 89 V C 2.076 178.213 176.094 0.071 0.000 1.051 89 V CA 1.870 64.193 62.300 0.039 0.000 1.036 89 V CB -0.474 31.341 31.823 -0.013 0.000 0.654 89 V HN 0.442 nan 8.190 nan 0.000 0.451 90 D N -0.534 119.904 120.400 0.064 0.000 2.149 90 D HA -0.204 4.436 4.640 0.000 0.000 0.198 90 D C 1.880 178.232 176.300 0.086 0.000 0.990 90 D CA 1.376 55.414 54.000 0.063 0.000 0.839 90 D CB -0.330 40.505 40.800 0.058 0.000 0.948 90 D HN 0.486 nan 8.370 nan 0.000 0.460 91 F N 1.572 121.508 119.950 -0.022 0.000 2.134 91 F HA -0.136 4.391 4.527 0.000 0.000 0.299 91 F C 2.264 178.055 175.800 -0.014 0.000 1.097 91 F CA 1.482 59.465 58.000 -0.028 0.000 1.264 91 F CB -0.078 38.883 39.000 -0.066 0.000 1.001 91 F HN -0.064 nan 8.300 nan 0.000 0.479 92 A N 0.624 123.587 122.820 0.238 0.000 1.908 92 A HA -0.211 4.109 4.320 0.000 0.000 0.218 92 A C 2.301 179.908 177.584 0.038 0.000 1.181 92 A CA 1.882 54.023 52.037 0.173 0.000 0.627 92 A CB -0.736 18.444 19.000 0.301 0.000 0.818 92 A HN 0.459 nan 8.150 nan 0.000 0.445 93 R N -0.813 119.705 120.500 0.029 0.000 2.066 93 R HA -0.004 4.336 4.340 0.000 0.000 0.232 93 R C 2.049 178.316 176.300 -0.055 0.000 1.131 93 R CA 1.572 57.671 56.100 -0.001 0.000 0.955 93 R CB -0.451 29.852 30.300 0.006 0.000 0.851 93 R HN 0.564 nan 8.270 nan 0.000 0.432 94 I N -0.001 120.505 120.570 -0.108 0.000 2.226 94 I HA -0.293 3.877 4.170 0.000 0.000 0.245 94 I C 2.554 178.549 176.117 -0.204 0.000 1.100 94 I CA 1.137 62.346 61.300 -0.153 0.000 1.374 94 I CB -0.245 37.641 38.000 -0.190 0.000 1.057 94 I HN 0.149 nan 8.210 nan 0.000 0.413 95 S N 0.248 115.763 115.700 -0.309 0.000 2.368 95 S HA -0.189 4.281 4.470 0.000 0.000 0.225 95 S C 2.231 176.751 174.600 -0.134 0.000 1.030 95 S CA 1.398 59.422 58.200 -0.293 0.000 0.999 95 S CB -0.242 62.738 63.200 -0.366 0.000 0.844 95 S HN 0.484 nan 8.310 nan 0.000 0.459 96 A N 1.256 124.024 122.820 -0.086 0.000 1.883 96 A HA -0.149 4.171 4.320 0.000 0.000 0.217 96 A C 2.190 179.764 177.584 -0.017 0.000 1.186 96 A CA 1.634 53.653 52.037 -0.030 0.000 0.624 96 A CB -0.748 18.254 19.000 0.003 0.000 0.822 96 A HN 0.546 nan 8.150 nan 0.000 0.444 97 Q N -0.408 119.373 119.800 -0.031 0.000 2.167 97 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 97 Q C 2.112 178.091 176.000 -0.034 0.000 0.970 97 Q CA 1.578 57.368 55.803 -0.022 0.000 0.855 97 Q CB -0.433 28.289 28.738 -0.027 0.000 0.911 97 Q HN 0.838 nan 8.270 nan 0.000 0.438 98 Q N 0.385 120.149 119.800 -0.060 0.000 2.124 98 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 98 Q C 1.968 177.944 176.000 -0.041 0.000 0.977 98 Q CA 1.327 57.091 55.803 -0.065 0.000 0.850 98 Q CB -0.024 28.659 28.738 -0.091 0.000 0.901 98 Q HN 0.449 nan 8.270 nan 0.000 0.429 99 E N 0.977 121.179 120.200 0.004 0.000 2.106 99 E HA -0.171 4.179 4.350 0.000 0.000 0.192 99 E C 1.665 178.335 176.600 0.116 0.000 0.984 99 E CA 0.818 57.279 56.400 0.101 0.000 0.806 99 E CB 0.211 29.981 29.700 0.116 0.000 0.750 99 E HN 0.166 nan 8.360 nan 0.000 0.458 100 K N -0.000 120.435 120.400 0.060 0.000 2.057 100 K HA -0.101 4.219 4.320 0.000 0.000 0.207 100 K C 2.107 178.720 176.600 0.023 0.000 1.049 100 K CA 1.250 57.571 56.287 0.057 0.000 0.931 100 K CB 0.048 32.575 32.500 0.044 0.000 0.714 100 K HN 0.062 nan 8.250 nan 0.000 0.440 101 V N 1.064 120.968 119.914 -0.017 0.000 2.427 101 V HA -0.203 3.917 4.120 0.000 0.000 0.248 101 V C 2.037 178.070 176.094 -0.103 0.000 1.051 101 V CA 1.895 64.167 62.300 -0.047 0.000 1.048 101 V CB -0.403 31.388 31.823 -0.052 0.000 0.666 101 V HN 0.392 nan 8.190 nan 0.000 0.456 102 T N -0.924 113.518 114.554 -0.185 0.000 2.812 102 T HA -0.118 4.232 4.350 0.000 0.000 0.264 102 T C 1.507 175.923 174.700 -0.474 0.000 1.042 102 T CA 1.711 63.557 62.100 -0.423 0.000 1.140 102 T CB -0.211 68.219 68.868 -0.730 0.000 0.870 102 T HN 0.552 nan 8.240 nan 0.000 0.445 103 Y N -0.426 119.864 120.300 -0.017 0.000 2.430 103 Y HA 0.451 5.002 4.550 0.000 0.000 0.248 103 Y C 2.002 177.894 175.900 -0.014 0.000 1.108 103 Y CA -0.181 57.910 58.100 -0.016 0.000 1.264 103 Y CB 0.338 38.786 38.460 -0.019 0.000 1.172 103 Y HN 0.300 nan 8.280 nan 0.000 0.520 104 G N 0.410 109.275 108.800 0.108 0.000 2.241 104 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 104 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 104 G C 0.362 175.302 174.900 0.067 0.000 0.998 104 G CA 0.398 45.538 45.100 0.068 0.000 0.621 104 G HN 0.692 nan 8.290 nan 0.000 0.519 105 S N -1.609 114.145 115.700 0.090 0.000 2.661 105 S HA 0.706 5.176 4.470 0.000 0.000 0.268 105 S C -1.086 173.543 174.600 0.048 0.000 1.162 105 S CA -0.406 57.823 58.200 0.048 0.000 0.817 105 S CB 1.872 65.075 63.200 0.005 0.000 1.141 105 S HN 1.067 nan 8.310 nan 0.000 0.477 106 L N 2.686 123.916 121.223 0.012 0.000 2.371 106 L HA 0.461 4.801 4.340 0.000 0.000 0.262 106 L C 0.507 177.354 176.870 -0.039 0.000 1.054 106 L CA -0.499 54.339 54.840 -0.002 0.000 0.924 106 L CB 0.780 42.852 42.059 0.022 0.000 1.295 106 L HN 0.758 nan 8.230 nan 0.000 0.441 107 V N 2.127 121.998 119.914 -0.072 0.000 2.343 107 V HA -0.111 4.009 4.120 0.000 0.000 0.247 107 V C 0.912 176.970 176.094 -0.060 0.000 1.051 107 V CA 1.306 63.558 62.300 -0.079 0.000 1.036 107 V CB -0.425 31.331 31.823 -0.112 0.000 0.654 107 V HN 0.724 nan 8.190 nan 0.000 0.451 108 N N -0.612 118.049 118.700 -0.065 0.000 2.576 108 N HA 0.322 5.062 4.740 0.000 0.000 0.269 108 N C 0.428 175.906 175.510 -0.053 0.000 1.058 108 N CA -0.247 52.779 53.050 -0.040 0.000 0.860 108 N CB 1.439 39.896 38.487 -0.050 0.000 1.249 108 N HN 0.151 nan 8.380 nan 0.000 0.525 109 I N 1.481 122.044 120.570 -0.012 0.000 2.381 109 I HA -0.278 3.892 4.170 0.000 0.000 0.255 109 I C 2.121 178.083 176.117 -0.259 0.000 1.140 109 I CA 1.067 62.334 61.300 -0.054 0.000 1.404 109 I CB 0.119 38.175 38.000 0.093 0.000 1.075 109 I HN 0.649 nan 8.210 nan 0.000 0.433 110 E N 1.155 121.198 120.200 -0.262 0.000 2.130 110 E HA -0.271 4.079 4.350 0.000 0.000 0.196 110 E C 1.735 178.083 176.600 -0.419 0.000 0.998 110 E CA 1.853 57.915 56.400 -0.564 0.000 0.806 110 E CB 0.014 29.598 29.700 -0.194 0.000 0.738 110 E HN 0.598 nan 8.360 nan 0.000 0.459 111 N N 0.150 118.704 118.700 -0.244 0.000 2.216 111 N HA -0.129 4.611 4.740 0.000 0.000 0.183 111 N C 1.690 177.083 175.510 -0.195 0.000 1.017 111 N CA 0.717 53.658 53.050 -0.182 0.000 0.861 111 N CB -0.163 38.253 38.487 -0.119 0.000 0.986 111 N HN 0.086 nan 8.380 nan 0.000 0.428 112 L N 0.852 121.943 121.223 -0.219 0.000 2.013 112 L HA -0.146 4.195 4.340 0.000 0.000 0.212 112 L C 1.757 178.405 176.870 -0.370 0.000 1.073 112 L CA 1.537 56.233 54.840 -0.240 0.000 0.753 112 L CB -0.598 41.318 42.059 -0.239 0.000 0.890 112 L HN 0.007 nan 8.230 nan 0.000 0.432 113 V N -0.261 119.309 119.914 -0.572 0.000 2.295 113 V HA -0.310 3.810 4.120 0.000 0.000 0.246 113 V C 2.614 178.491 176.094 -0.362 0.000 1.049 113 V CA 2.138 64.023 62.300 -0.691 0.000 1.024 113 V CB -0.736 30.578 31.823 -0.847 0.000 0.648 113 V HN 0.469 nan 8.190 nan 0.000 0.447 114 K N -0.190 120.034 120.400 -0.293 0.000 2.074 114 K HA -0.206 4.114 4.320 0.000 0.000 0.209 114 K C 2.386 178.937 176.600 -0.082 0.000 1.048 114 K CA 1.608 57.801 56.287 -0.156 0.000 0.926 114 K CB -0.272 32.151 32.500 -0.129 0.000 0.713 114 K HN 0.420 nan 8.250 nan 0.000 0.444 115 R N 0.374 120.838 120.500 -0.060 0.000 2.081 115 R HA -0.097 4.243 4.340 0.000 0.000 0.235 115 R C 2.326 178.690 176.300 0.107 0.000 1.131 115 R CA 1.222 57.355 56.100 0.056 0.000 0.960 115 R CB -0.384 29.968 30.300 0.086 0.000 0.856 115 R HN 0.026 nan 8.270 nan 0.000 0.436 116 V N 0.954 120.894 119.914 0.043 0.000 2.358 116 V HA -0.201 3.919 4.120 0.000 0.000 0.246 116 V C 2.436 178.453 176.094 -0.129 0.000 1.047 116 V CA 1.897 64.175 62.300 -0.036 0.000 1.035 116 V CB -0.648 31.186 31.823 0.019 0.000 0.658 116 V HN 0.383 nan 8.190 nan 0.000 0.452 117 A N -0.207 122.567 122.820 -0.077 0.000 1.972 117 A HA -0.227 4.093 4.320 0.000 0.000 0.219 117 A C 1.953 179.517 177.584 -0.034 0.000 1.169 117 A CA 1.929 53.938 52.037 -0.047 0.000 0.635 117 A CB -0.507 18.475 19.000 -0.030 0.000 0.810 117 A HN 0.535 nan 8.150 nan 0.000 0.446 118 D N -0.990 119.393 120.400 -0.028 0.000 2.123 118 D HA -0.113 4.527 4.640 0.000 0.000 0.200 118 D C 2.072 178.375 176.300 0.006 0.000 0.976 118 D CA 1.559 55.566 54.000 0.011 0.000 0.831 118 D CB -0.366 40.454 40.800 0.033 0.000 0.974 118 D HN 0.509 nan 8.370 nan 0.000 0.469 119 Q N 0.323 120.062 119.800 -0.101 0.000 2.096 119 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 119 Q C 2.014 177.951 176.000 -0.105 0.000 0.982 119 Q CA 1.463 57.136 55.803 -0.216 0.000 0.850 119 Q CB -0.231 28.056 28.738 -0.752 0.000 0.901 119 Q HN 0.286 nan 8.270 nan 0.000 0.422 120 M N -0.547 118.983 119.600 -0.117 0.000 2.156 120 M HA -0.138 4.342 4.480 0.000 0.000 0.264 120 M C 2.281 178.667 176.300 0.144 0.000 1.067 120 M CA 1.553 56.871 55.300 0.030 0.000 1.131 120 M CB -0.325 32.253 32.600 -0.036 0.000 1.368 120 M HN 0.257 nan 8.290 nan 0.000 0.416 121 Q N 0.936 120.796 119.800 0.100 0.000 2.124 121 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 121 Q C 1.836 177.942 176.000 0.177 0.000 0.977 121 Q CA 1.704 57.574 55.803 0.112 0.000 0.850 121 Q CB -0.231 28.554 28.738 0.077 0.000 0.901 121 Q HN 0.587 nan 8.270 nan 0.000 0.429 122 Q N -0.702 119.247 119.800 0.249 0.000 2.112 122 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 122 Q C 1.351 177.594 176.000 0.405 0.000 0.987 122 Q CA 1.493 57.520 55.803 0.374 0.000 0.858 122 Q CB -0.122 28.843 28.738 0.379 0.000 0.905 122 Q HN 0.464 nan 8.270 nan 0.000 0.420 123 Y N -0.304 120.071 120.300 0.124 0.000 2.553 123 Y HA -0.041 4.509 4.550 0.000 0.000 0.303 123 Y C 1.826 177.743 175.900 0.029 0.000 1.194 123 Y CA 1.100 59.238 58.100 0.062 0.000 1.305 123 Y CB -0.001 38.450 38.460 -0.015 0.000 1.045 123 Y HN 0.139 nan 8.280 nan 0.000 0.514 124 T N -4.370 110.273 114.554 0.148 0.000 3.129 124 T HA 0.147 4.497 4.350 0.000 0.000 0.267 124 T C 1.104 175.767 174.700 -0.062 0.000 1.018 124 T CA 0.032 62.147 62.100 0.025 0.000 0.903 124 T CB 0.295 69.170 68.868 0.011 0.000 1.067 124 T HN 0.353 nan 8.240 nan 0.000 0.549 125 Q N -0.483 119.278 119.800 -0.066 0.000 2.279 125 Q HA 0.320 4.660 4.340 0.000 0.000 0.261 125 Q C -0.998 174.736 176.000 -0.443 0.000 0.796 125 Q CA -0.306 55.335 55.803 -0.270 0.000 0.971 125 Q CB 0.844 29.376 28.738 -0.342 0.000 1.179 125 Q HN 0.633 nan 8.270 nan 0.000 0.505 126 Y N 0.103 120.351 120.300 -0.087 0.000 2.331 126 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 126 Y C 0.796 176.624 175.900 -0.120 0.000 0.976 126 Y CA -0.709 57.331 58.100 -0.101 0.000 1.137 126 Y CB 1.557 39.943 38.460 -0.123 0.000 1.172 126 Y HN 0.057 nan 8.280 nan 0.000 0.478 127 G N 0.760 109.567 108.800 0.011 0.000 2.614 127 G HA2 0.369 4.329 3.960 0.000 0.000 0.239 127 G HA3 0.369 4.329 3.960 0.000 0.000 0.239 127 G C 0.905 175.792 174.900 -0.022 0.000 1.240 127 G CA 0.232 45.320 45.100 -0.019 0.000 0.842 127 G HN 1.258 nan 8.290 nan 0.000 0.584 128 G N -1.683 107.090 108.800 -0.044 0.000 2.195 128 G HA2 0.021 3.981 3.960 0.000 0.000 0.224 128 G HA3 0.021 3.981 3.960 0.000 0.000 0.224 128 G C 0.304 175.146 174.900 -0.097 0.000 0.990 128 G CA 0.744 45.809 45.100 -0.059 0.000 0.639 128 G HN 2.138 nan 8.290 nan 0.000 0.514 129 V N -1.802 118.035 119.914 -0.129 0.000 3.040 129 V HA 0.946 5.066 4.120 0.000 0.000 0.312 129 V C -0.002 176.037 176.094 -0.092 0.000 1.115 129 V CA -0.796 61.403 62.300 -0.167 0.000 0.998 129 V CB 1.662 33.222 31.823 -0.438 0.000 1.042 129 V HN 0.910 nan 8.190 nan 0.000 0.433 130 R N 1.540 122.010 120.500 -0.050 0.000 2.643 130 R HA 0.796 5.136 4.340 0.000 0.000 0.272 130 R C -2.809 173.494 176.300 0.006 0.000 0.995 130 R CA -1.800 54.289 56.100 -0.017 0.000 1.032 130 R CB 0.863 31.156 30.300 -0.012 0.000 1.126 130 R HN 0.482 nan 8.270 nan 0.000 0.505 131 P HA -0.010 nan 4.420 nan 0.000 0.271 131 P C -1.128 176.152 177.300 -0.034 0.000 1.233 131 P CA -0.106 63.022 63.100 0.047 0.000 0.789 131 P CB 0.204 31.950 31.700 0.076 0.000 0.951 132 Y N -0.216 120.098 120.300 0.023 0.000 2.465 132 Y HA 0.291 4.842 4.550 0.000 0.000 0.331 132 Y C 1.847 177.749 175.900 0.004 0.000 1.102 132 Y CA 0.272 58.362 58.100 -0.018 0.000 1.358 132 Y CB -0.044 38.364 38.460 -0.087 0.000 1.213 132 Y HN 0.380 nan 8.280 nan 0.000 0.525 133 G N 3.489 112.375 108.800 0.144 0.000 3.458 133 G HA2 0.415 4.375 3.960 0.000 0.000 0.256 133 G HA3 0.415 4.375 3.960 0.000 0.000 0.256 133 G C -0.887 174.062 174.900 0.083 0.000 0.938 133 G CA -0.098 45.062 45.100 0.099 0.000 1.890 133 G HN 0.405 nan 8.290 nan 0.000 0.639 134 V N -0.187 119.777 119.914 0.084 0.000 2.888 134 V HA 0.566 4.686 4.120 0.000 0.000 0.309 134 V C -0.256 175.850 176.094 0.020 0.000 1.114 134 V CA -0.798 61.523 62.300 0.036 0.000 0.940 134 V CB 2.239 34.069 31.823 0.013 0.000 1.021 134 V HN 0.302 nan 8.190 nan 0.000 0.426 135 S N 3.396 119.096 115.700 -0.001 0.000 2.537 135 S HA 0.898 5.368 4.470 0.000 0.000 0.301 135 S C -0.969 173.601 174.600 -0.050 0.000 1.092 135 S CA -0.500 57.696 58.200 -0.006 0.000 1.048 135 S CB 1.522 64.723 63.200 0.000 0.000 1.053 135 S HN 0.461 nan 8.310 nan 0.000 0.501 136 L N 2.318 123.511 121.223 -0.049 0.000 2.381 136 L HA 0.641 4.981 4.340 0.000 0.000 0.268 136 L C -0.813 175.983 176.870 -0.123 0.000 0.997 136 L CA -0.311 54.427 54.840 -0.171 0.000 0.818 136 L CB 1.324 43.201 42.059 -0.304 0.000 1.310 136 L HN 0.540 nan 8.230 nan 0.000 0.416 137 I N 1.875 122.323 120.570 -0.202 0.000 2.377 137 I HA 0.425 4.595 4.170 0.000 0.000 0.293 137 I C -1.013 174.970 176.117 -0.223 0.000 0.987 137 I CA -0.224 61.022 61.300 -0.090 0.000 1.185 137 I CB 1.208 39.167 38.000 -0.068 0.000 1.341 137 I HN 0.329 nan 8.210 nan 0.000 0.455 138 F N 4.632 124.662 119.950 0.133 0.000 2.458 138 F HA 0.742 5.269 4.527 0.000 0.000 0.336 138 F C 0.277 176.201 175.800 0.207 0.000 1.114 138 F CA -0.495 57.597 58.000 0.154 0.000 0.987 138 F CB 1.898 41.001 39.000 0.172 0.000 1.130 138 F HN 0.418 nan 8.300 nan 0.000 0.458 139 A N 2.170 125.204 122.820 0.357 0.000 2.455 139 A HA 0.937 5.257 4.320 0.000 0.000 0.300 139 A C -0.521 177.305 177.584 0.403 0.000 1.040 139 A CA -0.176 52.055 52.037 0.324 0.000 0.697 139 A CB 1.504 20.654 19.000 0.250 0.000 1.265 139 A HN 1.070 nan 8.150 nan 0.000 0.407 140 G N 0.319 109.305 108.800 0.309 0.000 2.488 140 G HA2 0.535 4.495 3.960 0.000 0.000 0.301 140 G HA3 0.535 4.495 3.960 0.000 0.000 0.301 140 G C -1.728 173.262 174.900 0.150 0.000 1.339 140 G CA -0.587 44.693 45.100 0.301 0.000 0.803 140 G HN 0.654 nan 8.290 nan 0.000 0.482 141 I N 1.749 122.400 120.570 0.135 0.000 2.441 141 I HA 0.518 4.688 4.170 0.000 0.000 0.295 141 I C -0.672 175.475 176.117 0.050 0.000 0.994 141 I CA -0.594 60.740 61.300 0.058 0.000 1.144 141 I CB 1.258 39.272 38.000 0.023 0.000 1.314 141 I HN 0.836 nan 8.210 nan 0.000 0.445 142 D N 3.591 124.001 120.400 0.016 0.000 2.837 142 D HA 0.214 4.854 4.640 0.000 0.000 0.294 142 D C 0.234 176.511 176.300 -0.038 0.000 1.158 142 D CA -0.470 53.522 54.000 -0.014 0.000 1.073 142 D CB 0.706 41.517 40.800 0.019 0.000 1.419 142 D HN 0.381 nan 8.370 nan 0.000 0.584 143 Q N -1.007 118.767 119.800 -0.044 0.000 2.369 143 Q HA 0.068 4.408 4.340 0.000 0.000 0.206 143 Q C 1.547 177.529 176.000 -0.030 0.000 0.963 143 Q CA 0.670 56.445 55.803 -0.045 0.000 0.894 143 Q CB -0.098 28.610 28.738 -0.051 0.000 0.965 143 Q HN 0.435 nan 8.270 nan 0.000 0.475 144 I N -0.748 119.813 120.570 -0.015 0.000 2.500 144 I HA -0.025 4.145 4.170 0.000 0.000 0.252 144 I C 1.209 177.318 176.117 -0.014 0.000 1.142 144 I CA 1.143 62.438 61.300 -0.008 0.000 1.451 144 I CB 0.151 38.157 38.000 0.010 0.000 1.093 144 I HN 0.218 nan 8.210 nan 0.000 0.430 145 G N -0.876 107.916 108.800 -0.014 0.000 2.320 145 G HA2 0.066 4.026 3.960 0.000 0.000 0.274 145 G HA3 0.066 4.026 3.960 0.000 0.000 0.274 145 G C -3.059 171.827 174.900 -0.023 0.000 1.324 145 G CA -0.997 44.087 45.100 -0.026 0.000 0.957 145 G HN -0.220 nan 8.290 nan 0.000 0.481 146 P HA 0.523 nan 4.420 nan 0.000 0.281 146 P C -0.658 176.622 177.300 -0.033 0.000 1.252 146 P CA -0.154 62.913 63.100 -0.055 0.000 0.778 146 P CB 0.839 32.459 31.700 -0.133 0.000 0.895 147 R N 2.727 123.237 120.500 0.017 0.000 2.803 147 R HA 0.754 5.094 4.340 0.000 0.000 0.276 147 R C -1.094 175.212 176.300 0.011 0.000 0.978 147 R CA -1.112 54.990 56.100 0.003 0.000 0.939 147 R CB 1.403 31.819 30.300 0.193 0.000 1.179 147 R HN 0.387 nan 8.270 nan 0.000 0.472 148 L N 2.074 123.191 121.223 -0.177 0.000 2.528 148 L HA 0.534 4.874 4.340 0.000 0.000 0.267 148 L C -1.804 174.945 176.870 -0.202 0.000 0.961 148 L CA -0.272 54.542 54.840 -0.043 0.000 0.866 148 L CB 1.158 43.213 42.059 -0.006 0.000 1.248 148 L HN 0.502 nan 8.230 nan 0.000 0.404 149 F N 2.382 122.472 119.950 0.232 0.000 2.561 149 F HA 0.663 5.191 4.527 0.000 0.000 0.321 149 F C -0.112 175.866 175.800 0.296 0.000 1.065 149 F CA -0.493 57.670 58.000 0.272 0.000 0.934 149 F CB 1.942 41.069 39.000 0.211 0.000 1.215 149 F HN 0.602 nan 8.300 nan 0.000 0.471 150 D N -0.097 120.615 120.400 0.519 0.000 2.467 150 D HA 0.594 5.234 4.640 0.000 0.000 0.245 150 D C -1.354 175.146 176.300 0.332 0.000 1.038 150 D CA -0.818 53.386 54.000 0.339 0.000 1.038 150 D CB 1.825 42.718 40.800 0.155 0.000 1.278 150 D HN 0.675 nan 8.370 nan 0.000 0.564 151 C N 1.867 121.304 119.300 0.227 0.000 2.989 151 C HA 0.548 5.008 4.460 0.000 0.000 0.397 151 C C -1.820 173.237 174.990 0.111 0.000 1.022 151 C CA -0.441 58.687 59.018 0.184 0.000 1.232 151 C CB 0.279 28.166 27.740 0.246 0.000 1.638 151 C HN 0.815 nan 8.230 nan 0.000 0.534 152 D N 4.906 125.360 120.400 0.090 0.000 2.525 152 D HA 0.566 5.206 4.640 0.000 0.000 0.249 152 D C -2.255 174.081 176.300 0.060 0.000 1.072 152 D CA -1.635 52.406 54.000 0.067 0.000 1.067 152 D CB 0.902 41.744 40.800 0.070 0.000 1.282 152 D HN 0.219 nan 8.370 nan 0.000 0.587 153 P HA 0.012 nan 4.420 nan 0.000 0.223 153 P C 0.873 178.220 177.300 0.080 0.000 1.144 153 P CA 1.864 65.015 63.100 0.085 0.000 0.783 153 P CB 0.018 31.771 31.700 0.087 0.000 0.771 154 A N -1.023 121.832 122.820 0.059 0.000 2.169 154 A HA 0.399 4.719 4.320 0.000 0.000 0.212 154 A C 1.720 179.333 177.584 0.049 0.000 1.153 154 A CA 0.891 52.956 52.037 0.046 0.000 0.756 154 A CB -1.132 17.886 19.000 0.031 0.000 0.813 154 A HN 0.240 nan 8.150 nan 0.000 0.471 155 G N -1.261 107.569 108.800 0.051 0.000 2.141 155 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 155 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 155 G C 0.292 175.218 174.900 0.043 0.000 0.982 155 G CA 0.351 45.475 45.100 0.040 0.000 0.662 155 G HN 0.591 nan 8.290 nan 0.000 0.527 156 T N 0.987 115.574 114.554 0.056 0.000 2.851 156 T HA 0.570 4.920 4.350 0.000 0.000 0.298 156 T C 0.640 175.395 174.700 0.093 0.000 0.977 156 T CA 0.346 62.485 62.100 0.065 0.000 1.126 156 T CB 1.399 70.308 68.868 0.068 0.000 0.916 156 T HN 0.331 nan 8.240 nan 0.000 0.529 157 I N 3.457 124.083 120.570 0.093 0.000 2.530 157 I HA 0.448 4.618 4.170 0.000 0.000 0.297 157 I C -0.067 176.143 176.117 0.155 0.000 1.011 157 I CA -0.825 60.561 61.300 0.143 0.000 1.107 157 I CB 2.042 40.101 38.000 0.097 0.000 1.285 157 I HN 0.617 nan 8.210 nan 0.000 0.436 158 N N 3.011 121.849 118.700 0.229 0.000 2.331 158 N HA 0.277 5.017 4.740 0.000 0.000 0.280 158 N C -1.563 173.936 175.510 -0.019 0.000 1.155 158 N CA -0.833 52.228 53.050 0.018 0.000 0.822 158 N CB 2.369 40.720 38.487 -0.227 0.000 1.619 158 N HN 0.523 nan 8.380 nan 0.000 0.476 159 E N 1.302 121.325 120.200 -0.295 0.000 2.191 159 E HA 0.374 4.725 4.350 0.000 0.000 0.278 159 E C -1.345 174.914 176.600 -0.568 0.000 0.972 159 E CA -0.350 55.735 56.400 -0.524 0.000 0.804 159 E CB 0.886 30.209 29.700 -0.629 0.000 1.110 159 E HN 0.440 nan 8.360 nan 0.000 0.394 160 Y N 1.567 121.717 120.300 -0.251 0.000 2.605 160 Y HA 0.270 4.820 4.550 0.000 0.000 0.343 160 Y C 0.865 176.659 175.900 -0.177 0.000 1.036 160 Y CA -0.800 57.199 58.100 -0.168 0.000 1.065 160 Y CB 1.620 40.001 38.460 -0.133 0.000 1.288 160 Y HN 0.436 nan 8.280 nan 0.000 0.481 161 K N 1.027 121.432 120.400 0.009 0.000 2.166 161 K HA 0.474 4.794 4.320 0.000 0.000 0.201 161 K C -0.227 176.227 176.600 -0.244 0.000 1.052 161 K CA 0.877 57.114 56.287 -0.084 0.000 0.969 161 K CB 0.446 32.907 32.500 -0.066 0.000 0.761 161 K HN 0.583 nan 8.250 nan 0.000 0.459 162 A N 0.059 122.717 122.820 -0.270 0.000 2.589 162 A HA 0.599 4.919 4.320 0.000 0.000 0.296 162 A C -0.921 176.511 177.584 -0.253 0.000 1.062 162 A CA -0.535 51.317 52.037 -0.308 0.000 0.686 162 A CB 2.008 20.657 19.000 -0.585 0.000 1.282 162 A HN -0.050 nan 8.150 nan 0.000 0.404 163 T N -0.845 113.531 114.554 -0.296 0.000 2.718 163 T HA 0.815 5.165 4.350 0.000 0.000 0.306 163 T C -1.280 173.252 174.700 -0.280 0.000 1.485 163 T CA 0.460 62.295 62.100 -0.442 0.000 0.997 163 T CB 1.444 69.695 68.868 -1.029 0.000 1.504 163 T HN 2.408 nan 8.240 nan 0.000 0.497 164 A N 1.200 123.866 122.820 -0.256 0.000 2.569 164 A HA 0.959 5.279 4.320 0.000 0.000 0.290 164 A C -1.296 176.203 177.584 -0.142 0.000 1.136 164 A CA -0.785 51.154 52.037 -0.163 0.000 0.710 164 A CB 1.168 20.098 19.000 -0.116 0.000 1.303 164 A HN 1.274 nan 8.150 nan 0.000 0.413 165 I N -2.734 117.775 120.570 -0.102 0.000 2.994 165 I HA 0.917 5.087 4.170 0.000 0.000 0.306 165 I C 0.187 176.269 176.117 -0.058 0.000 1.195 165 I CA -0.276 60.979 61.300 -0.074 0.000 1.001 165 I CB 2.036 39.993 38.000 -0.071 0.000 1.244 165 I HN 2.097 nan 8.210 nan 0.000 0.437 166 G N 2.850 111.626 108.800 -0.039 0.000 2.549 166 G HA2 -0.147 3.813 3.960 0.000 0.000 0.404 166 G HA3 -0.147 3.813 3.960 0.000 0.000 0.404 166 G C 0.298 175.183 174.900 -0.025 0.000 1.292 166 G CA -0.002 45.079 45.100 -0.032 0.000 0.935 166 G HN 1.350 nan 8.290 nan 0.000 0.512 167 S N -0.760 114.927 115.700 -0.022 0.000 2.359 167 S HA 0.051 4.521 4.470 0.000 0.000 0.224 167 S C 2.384 176.974 174.600 -0.018 0.000 1.035 167 S CA 2.260 60.450 58.200 -0.016 0.000 1.018 167 S CB -0.634 62.556 63.200 -0.016 0.000 0.876 167 S HN 2.194 nan 8.310 nan 0.000 0.448 168 G N 1.244 110.027 108.800 -0.027 0.000 3.210 168 G HA2 0.084 4.044 3.960 0.000 0.000 0.220 168 G HA3 0.084 4.044 3.960 0.000 0.000 0.220 168 G C 1.001 175.883 174.900 -0.030 0.000 1.200 168 G CA -0.041 45.042 45.100 -0.029 0.000 0.834 168 G HN 0.501 nan 8.290 nan 0.000 0.524 169 K N 0.726 121.109 120.400 -0.029 0.000 2.034 169 K HA -0.190 4.130 4.320 0.000 0.000 0.214 169 K C 1.684 178.273 176.600 -0.019 0.000 1.051 169 K CA 1.943 58.210 56.287 -0.034 0.000 0.931 169 K CB -0.035 32.447 32.500 -0.030 0.000 0.715 169 K HN 0.178 nan 8.250 nan 0.000 0.446 170 D N -0.040 120.359 120.400 -0.002 0.000 2.117 170 D HA -0.108 4.532 4.640 0.000 0.000 0.198 170 D C 1.828 178.145 176.300 0.029 0.000 0.982 170 D CA 1.231 55.240 54.000 0.014 0.000 0.828 170 D CB -0.355 40.457 40.800 0.019 0.000 0.967 170 D HN 0.349 nan 8.370 nan 0.000 0.464 171 A N 0.926 123.760 122.820 0.024 0.000 1.859 171 A HA -0.189 4.131 4.320 0.000 0.000 0.217 171 A C 2.545 180.165 177.584 0.061 0.000 1.198 171 A CA 1.789 53.851 52.037 0.042 0.000 0.629 171 A CB -0.957 18.053 19.000 0.016 0.000 0.830 171 A HN 0.155 nan 8.150 nan 0.000 0.446 172 V N -0.436 119.484 119.914 0.009 0.000 2.490 172 V HA -0.203 3.917 4.120 0.000 0.000 0.250 172 V C 2.506 178.634 176.094 0.057 0.000 1.061 172 V CA 1.872 64.169 62.300 -0.006 0.000 1.064 172 V CB -0.637 31.147 31.823 -0.065 0.000 0.670 172 V HN 0.378 nan 8.190 nan 0.000 0.461 173 V N 0.802 120.737 119.914 0.035 0.000 2.407 173 V HA -0.162 3.958 4.120 0.000 0.000 0.245 173 V C 2.616 178.757 176.094 0.077 0.000 1.041 173 V CA 1.986 64.305 62.300 0.032 0.000 1.040 173 V CB -0.486 31.337 31.823 0.001 0.000 0.671 173 V HN 0.745 nan 8.190 nan 0.000 0.455 174 S N 0.197 115.951 115.700 0.090 0.000 2.383 174 S HA -0.200 4.270 4.470 0.000 0.000 0.227 174 S C 1.950 176.624 174.600 0.123 0.000 1.026 174 S CA 1.347 59.600 58.200 0.088 0.000 0.981 174 S CB -0.794 62.449 63.200 0.071 0.000 0.818 174 S HN 0.485 nan 8.310 nan 0.000 0.472 175 F N 2.509 122.468 119.950 0.015 0.000 2.126 175 F HA 0.035 4.562 4.527 0.000 0.000 0.299 175 F C 1.901 177.726 175.800 0.041 0.000 1.096 175 F CA 1.205 59.219 58.000 0.024 0.000 1.255 175 F CB -0.374 38.636 39.000 0.017 0.000 0.997 175 F HN 0.130 nan 8.300 nan 0.000 0.479 176 L N -0.299 121.142 121.223 0.362 0.000 2.156 176 L HA -0.149 4.191 4.340 0.000 0.000 0.208 176 L C 2.358 179.321 176.870 0.155 0.000 1.095 176 L CA 1.299 56.304 54.840 0.276 0.000 0.770 176 L CB -0.645 41.516 42.059 0.170 0.000 0.914 176 L HN 0.121 nan 8.230 nan 0.000 0.439 177 E N -0.062 120.195 120.200 0.095 0.000 2.118 177 E HA -0.219 4.131 4.350 0.000 0.000 0.195 177 E C 2.335 178.956 176.600 0.034 0.000 0.992 177 E CA 1.177 57.617 56.400 0.066 0.000 0.804 177 E CB 0.174 29.903 29.700 0.049 0.000 0.741 177 E HN 0.324 nan 8.360 nan 0.000 0.458 178 R N -0.006 120.476 120.500 -0.030 0.000 2.056 178 R HA -0.048 4.292 4.340 0.000 0.000 0.227 178 R C 1.933 178.168 176.300 -0.108 0.000 1.149 178 R CA 1.198 57.238 56.100 -0.099 0.000 0.937 178 R CB -0.052 30.126 30.300 -0.204 0.000 0.835 178 R HN 0.098 nan 8.270 nan 0.000 0.430 179 E N -0.033 120.059 120.200 -0.180 0.000 2.447 179 E HA -0.045 4.306 4.350 0.000 0.000 0.195 179 E C -0.052 176.565 176.600 0.028 0.000 1.028 179 E CA 0.022 56.334 56.400 -0.145 0.000 0.876 179 E CB -0.117 29.398 29.700 -0.307 0.000 0.885 179 E HN 0.232 nan 8.360 nan 0.000 0.500 180 Y N 2.295 122.596 120.300 0.002 0.000 2.425 180 Y HA 0.124 4.675 4.550 0.000 0.000 0.331 180 Y C -0.031 175.889 175.900 0.032 0.000 1.157 180 Y CA 0.247 58.375 58.100 0.047 0.000 1.372 180 Y CB 0.475 38.975 38.460 0.067 0.000 1.253 180 Y HN -0.323 nan 8.280 nan 0.000 0.536 181 K N 5.108 125.059 120.400 -0.747 0.000 2.371 181 K HA 0.256 4.576 4.320 0.000 0.000 0.251 181 K C -0.966 175.090 176.600 -0.906 0.000 0.934 181 K CA -0.912 54.988 56.287 -0.645 0.000 0.798 181 K CB 1.781 34.114 32.500 -0.279 0.000 1.204 181 K HN 0.708 nan 8.250 nan 0.000 0.427 182 E N 1.817 121.732 120.200 -0.475 0.000 2.390 182 E HA 0.025 4.375 4.350 0.000 0.000 0.261 182 E C -0.226 176.319 176.600 -0.093 0.000 1.076 182 E CA -0.174 56.111 56.400 -0.191 0.000 0.905 182 E CB 0.299 29.996 29.700 -0.005 0.000 0.984 182 E HN 0.528 nan 8.360 nan 0.000 0.427 183 N N 0.338 119.047 118.700 0.014 0.000 2.776 183 N HA -0.195 4.546 4.740 0.000 0.000 0.250 183 N C -0.473 175.077 175.510 0.067 0.000 1.112 183 N CA 0.617 53.700 53.050 0.054 0.000 0.733 183 N CB -1.641 36.861 38.487 0.025 0.000 1.097 183 N HN 0.438 nan 8.380 nan 0.000 0.558 184 L N 0.828 122.087 121.223 0.059 0.000 2.483 184 L HA 0.139 4.479 4.340 0.000 0.000 0.275 184 L C -1.387 175.554 176.870 0.117 0.000 1.220 184 L CA -0.982 53.890 54.840 0.053 0.000 0.833 184 L CB -0.119 41.948 42.059 0.014 0.000 1.102 184 L HN -0.112 nan 8.230 nan 0.000 0.490 185 P HA -0.000 nan 4.420 nan 0.000 0.272 185 P C 0.331 177.550 177.300 -0.136 0.000 1.240 185 P CA -0.316 62.810 63.100 0.044 0.000 0.791 185 P CB 0.577 32.294 31.700 0.028 0.000 0.978 186 E N 1.358 121.390 120.200 -0.280 0.000 2.038 186 E HA -0.254 4.096 4.350 0.000 0.000 0.195 186 E C 1.420 177.820 176.600 -0.333 0.000 1.000 186 E CA 1.528 57.487 56.400 -0.734 0.000 0.803 186 E CB -0.140 29.276 29.700 -0.472 0.000 0.750 186 E HN 0.298 nan 8.360 nan 0.000 0.448 187 K N 0.163 120.526 120.400 -0.062 0.000 2.103 187 K HA -0.188 4.132 4.320 0.000 0.000 0.207 187 K C 2.177 178.857 176.600 0.133 0.000 1.048 187 K CA 1.604 57.979 56.287 0.147 0.000 0.930 187 K CB -0.113 32.495 32.500 0.179 0.000 0.716 187 K HN 0.264 nan 8.250 nan 0.000 0.444 188 E N 0.475 120.696 120.200 0.034 0.000 2.106 188 E HA -0.139 4.212 4.350 0.000 0.000 0.192 188 E C 2.053 178.657 176.600 0.006 0.000 0.984 188 E CA 0.834 57.257 56.400 0.038 0.000 0.806 188 E CB -0.058 29.653 29.700 0.019 0.000 0.750 188 E HN 0.310 nan 8.360 nan 0.000 0.458 189 A N 0.901 123.674 122.820 -0.079 0.000 1.883 189 A HA -0.183 4.137 4.320 0.000 0.000 0.217 189 A C 2.496 180.020 177.584 -0.099 0.000 1.186 189 A CA 1.431 53.422 52.037 -0.077 0.000 0.624 189 A CB -0.821 18.057 19.000 -0.203 0.000 0.822 189 A HN 0.131 nan 8.150 nan 0.000 0.444 190 V N -0.272 119.517 119.914 -0.207 0.000 2.332 190 V HA -0.243 3.877 4.120 0.000 0.000 0.248 190 V C 2.727 178.686 176.094 -0.225 0.000 1.055 190 V CA 2.488 64.580 62.300 -0.347 0.000 1.038 190 V CB -1.338 30.064 31.823 -0.701 0.000 0.651 190 V HN 0.621 nan 8.190 nan 0.000 0.450 191 T N 0.403 114.953 114.554 -0.006 0.000 2.708 191 T HA -0.175 4.175 4.350 0.000 0.000 0.266 191 T C 1.912 176.653 174.700 0.068 0.000 1.037 191 T CA 1.764 63.942 62.100 0.129 0.000 1.146 191 T CB -0.368 68.623 68.868 0.205 0.000 0.865 191 T HN 0.294 nan 8.240 nan 0.000 0.435 192 L N 1.497 122.766 121.223 0.077 0.000 2.042 192 L HA 0.022 4.362 4.340 0.000 0.000 0.210 192 L C 2.496 179.406 176.870 0.066 0.000 1.076 192 L CA 2.103 57.025 54.840 0.137 0.000 0.749 192 L CB -1.265 40.894 42.059 0.166 0.000 0.893 192 L HN 0.299 nan 8.230 nan 0.000 0.432 193 G N -0.227 108.569 108.800 -0.007 0.000 2.421 193 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 193 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 193 G C 1.540 176.356 174.900 -0.140 0.000 1.171 193 G CA 0.888 45.943 45.100 -0.075 0.000 0.775 193 G HN 0.367 nan 8.290 nan 0.000 0.543 194 I N 0.922 121.417 120.570 -0.125 0.000 2.226 194 I HA -0.115 4.055 4.170 0.000 0.000 0.245 194 I C 2.627 178.659 176.117 -0.142 0.000 1.100 194 I CA 1.204 62.436 61.300 -0.113 0.000 1.374 194 I CB -0.835 37.139 38.000 -0.044 0.000 1.057 194 I HN 0.211 nan 8.210 nan 0.000 0.413 195 K N 0.794 121.111 120.400 -0.138 0.000 2.009 195 K HA -0.167 4.153 4.320 0.000 0.000 0.210 195 K C 2.227 178.422 176.600 -0.676 0.000 1.049 195 K CA 1.727 57.877 56.287 -0.228 0.000 0.929 195 K CB -0.170 32.329 32.500 -0.002 0.000 0.714 195 K HN 0.291 nan 8.250 nan 0.000 0.440 196 A N 1.380 123.653 122.820 -0.913 0.000 1.908 196 A HA -0.187 4.133 4.320 0.000 0.000 0.218 196 A C 2.083 179.323 177.584 -0.574 0.000 1.181 196 A CA 1.280 52.590 52.037 -1.211 0.000 0.627 196 A CB -0.580 18.090 19.000 -0.550 0.000 0.818 196 A HN 0.231 nan 8.150 nan 0.000 0.445 197 L N -0.170 120.846 121.223 -0.344 0.000 2.017 197 L HA -0.140 4.200 4.340 0.000 0.000 0.208 197 L C 2.280 179.038 176.870 -0.186 0.000 1.073 197 L CA 2.260 56.974 54.840 -0.211 0.000 0.745 197 L CB -0.613 41.353 42.059 -0.156 0.000 0.894 197 L HN 0.358 nan 8.230 nan 0.000 0.432 198 K N -0.756 119.530 120.400 -0.190 0.000 2.103 198 K HA -0.177 4.144 4.320 0.000 0.000 0.207 198 K C 2.085 178.611 176.600 -0.122 0.000 1.048 198 K CA 1.616 57.826 56.287 -0.128 0.000 0.930 198 K CB -0.361 32.080 32.500 -0.099 0.000 0.716 198 K HN 0.562 nan 8.250 nan 0.000 0.444 199 S N 0.345 115.923 115.700 -0.203 0.000 2.537 199 S HA -0.099 4.371 4.470 0.000 0.000 0.240 199 S C 1.724 176.293 174.600 -0.053 0.000 0.981 199 S CA 1.427 59.563 58.200 -0.107 0.000 0.948 199 S CB -0.190 62.932 63.200 -0.129 0.000 0.759 199 S HN 0.299 nan 8.310 nan 0.000 0.531 200 S N 0.162 115.814 115.700 -0.080 0.000 2.511 200 S HA 0.370 4.840 4.470 0.000 0.000 0.214 200 S C 0.450 175.030 174.600 -0.033 0.000 0.997 200 S CA -0.690 57.483 58.200 -0.046 0.000 0.908 200 S CB -0.503 62.662 63.200 -0.059 0.000 0.803 200 S HN 0.478 nan 8.310 nan 0.000 0.504 201 L N 2.672 123.872 121.223 -0.038 0.000 2.436 201 L HA 0.312 4.653 4.340 0.000 0.000 0.265 201 L C 0.207 177.069 176.870 -0.013 0.000 1.168 201 L CA -0.648 54.177 54.840 -0.026 0.000 0.815 201 L CB 0.380 42.422 42.059 -0.029 0.000 1.109 201 L HN 0.198 nan 8.230 nan 0.000 0.462 202 E N 2.215 122.409 120.200 -0.009 0.000 2.493 202 E HA 0.005 4.355 4.350 0.000 0.000 0.255 202 E C -0.237 176.362 176.600 -0.002 0.000 0.999 202 E CA -0.189 56.209 56.400 -0.004 0.000 0.934 202 E CB -0.000 29.698 29.700 -0.004 0.000 0.940 202 E HN 0.407 nan 8.360 nan 0.000 0.473 203 E N 0.979 121.180 120.200 0.002 0.000 2.438 203 E HA 0.267 4.617 4.350 0.000 0.000 0.261 203 E C 0.910 177.511 176.600 0.002 0.000 1.103 203 E CA -0.016 56.386 56.400 0.004 0.000 0.959 203 E CB 0.148 29.853 29.700 0.009 0.000 0.958 203 E HN 0.607 nan 8.360 nan 0.000 0.447 204 G N 0.460 109.261 108.800 0.003 0.000 2.295 204 G HA2 -0.334 3.626 3.960 0.000 0.000 0.287 204 G HA3 -0.334 3.626 3.960 0.000 0.000 0.287 204 G C -0.337 174.562 174.900 -0.001 0.000 1.055 204 G CA 0.533 45.634 45.100 0.001 0.000 0.922 204 G HN 0.682 nan 8.290 nan 0.000 0.503 205 E N -0.529 119.670 120.200 -0.003 0.000 2.287 205 E HA 0.382 4.732 4.350 0.000 0.000 0.274 205 E C -0.602 175.994 176.600 -0.008 0.000 0.896 205 E CA -0.648 55.748 56.400 -0.006 0.000 0.788 205 E CB 1.164 30.859 29.700 -0.008 0.000 1.244 205 E HN 0.332 nan 8.360 nan 0.000 0.408 206 E N 3.555 123.751 120.200 -0.007 0.000 2.249 206 E HA 0.228 4.578 4.350 0.000 0.000 0.280 206 E C -0.830 175.764 176.600 -0.010 0.000 1.016 206 E CA -0.777 55.619 56.400 -0.006 0.000 0.830 206 E CB 0.901 30.600 29.700 -0.002 0.000 1.081 206 E HN 0.347 nan 8.360 nan 0.000 0.395 207 L N 4.689 125.904 121.223 -0.013 0.000 2.369 207 L HA 0.186 4.526 4.340 0.000 0.000 0.279 207 L C -0.292 176.572 176.870 -0.009 0.000 1.108 207 L CA 0.506 55.335 54.840 -0.018 0.000 0.852 207 L CB 0.123 42.166 42.059 -0.027 0.000 1.169 207 L HN 0.486 nan 8.230 nan 0.000 0.452 208 K N 3.553 123.947 120.400 -0.010 0.000 2.140 208 K HA 0.554 4.874 4.320 0.000 0.000 0.237 208 K C -0.021 176.577 176.600 -0.002 0.000 1.045 208 K CA -0.316 55.969 56.287 -0.004 0.000 0.896 208 K CB 0.501 32.998 32.500 -0.005 0.000 1.122 208 K HN 0.782 nan 8.250 nan 0.000 0.503 209 A N 3.065 125.889 122.820 0.006 0.000 2.526 209 A HA 0.117 4.437 4.320 0.000 0.000 0.267 209 A C -2.003 175.577 177.584 -0.006 0.000 1.095 209 A CA -0.761 51.283 52.037 0.011 0.000 0.775 209 A CB -0.751 18.263 19.000 0.024 0.000 1.036 209 A HN 0.347 nan 8.150 nan 0.000 0.510 210 P HA 0.314 nan 4.420 nan 0.000 0.281 210 P C -0.516 176.755 177.300 -0.047 0.000 1.281 210 P CA -0.581 62.492 63.100 -0.044 0.000 0.811 210 P CB 0.814 32.472 31.700 -0.071 0.000 1.154 211 E N 0.034 120.196 120.200 -0.063 0.000 2.301 211 E HA 0.493 4.843 4.350 0.000 0.000 0.275 211 E C -0.356 176.167 176.600 -0.127 0.000 1.030 211 E CA -0.413 55.947 56.400 -0.067 0.000 0.852 211 E CB 0.723 30.387 29.700 -0.059 0.000 1.060 211 E HN 0.343 nan 8.360 nan 0.000 0.401 212 I N 1.527 121.999 120.570 -0.162 0.000 2.569 212 I HA 0.539 4.710 4.170 0.000 0.000 0.290 212 I C -0.795 175.173 176.117 -0.249 0.000 1.088 212 I CA -0.817 60.275 61.300 -0.346 0.000 1.047 212 I CB 1.999 39.543 38.000 -0.761 0.000 1.237 212 I HN 0.495 nan 8.210 nan 0.000 0.421 213 A N 4.112 126.850 122.820 -0.137 0.000 2.449 213 A HA 0.915 5.235 4.320 0.000 0.000 0.302 213 A C -0.650 177.060 177.584 0.211 0.000 1.048 213 A CA -0.496 51.614 52.037 0.121 0.000 0.708 213 A CB 1.995 21.095 19.000 0.166 0.000 1.274 213 A HN 0.743 nan 8.150 nan 0.000 0.410 214 S N 0.944 116.833 115.700 0.315 0.000 2.588 214 S HA 0.849 5.319 4.470 0.000 0.000 0.275 214 S C -0.928 173.624 174.600 -0.080 0.000 1.130 214 S CA -0.564 57.757 58.200 0.201 0.000 0.855 214 S CB 1.458 64.847 63.200 0.316 0.000 1.116 214 S HN 1.496 nan 8.310 nan 0.000 0.472 215 I N 1.725 122.137 120.570 -0.264 0.000 2.692 215 I HA 0.631 4.802 4.170 0.000 0.000 0.293 215 I C -1.203 174.814 176.117 -0.167 0.000 1.200 215 I CA -0.284 60.788 61.300 -0.379 0.000 1.036 215 I CB 2.299 39.745 38.000 -0.923 0.000 1.258 215 I HN 1.084 nan 8.210 nan 0.000 0.421 216 T N 3.395 117.907 114.554 -0.070 0.000 2.908 216 T HA 0.570 4.920 4.350 0.000 0.000 0.290 216 T C -0.269 174.407 174.700 -0.039 0.000 1.034 216 T CA -0.753 61.312 62.100 -0.059 0.000 1.010 216 T CB 1.720 70.621 68.868 0.055 0.000 1.068 216 T HN 0.303 nan 8.240 nan 0.000 0.481 217 V N 2.000 121.881 119.914 -0.054 0.000 2.752 217 V HA 0.321 4.441 4.120 0.000 0.000 0.306 217 V C 1.831 177.930 176.094 0.008 0.000 1.099 217 V CA 1.472 63.756 62.300 -0.026 0.000 1.240 217 V CB -0.264 31.537 31.823 -0.036 0.000 0.887 217 V HN 1.585 nan 8.190 nan 0.000 0.499 218 G N 3.326 112.139 108.800 0.021 0.000 2.153 218 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 218 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 218 G C 0.058 175.011 174.900 0.088 0.000 0.994 218 G CA 0.340 45.465 45.100 0.042 0.000 0.698 218 G HN 0.715 nan 8.290 nan 0.000 0.521 219 N N -0.856 117.916 118.700 0.119 0.000 2.697 219 N HA 0.434 5.174 4.740 0.000 0.000 0.272 219 N C -0.344 175.269 175.510 0.171 0.000 1.381 219 N CA -0.804 52.322 53.050 0.127 0.000 0.797 219 N CB 1.355 39.881 38.487 0.064 0.000 1.523 219 N HN 0.167 nan 8.380 nan 0.000 0.518 220 K N 0.198 120.633 120.400 0.058 0.000 2.109 220 K HA 0.302 4.622 4.320 0.000 0.000 0.243 220 K C -0.546 176.046 176.600 -0.014 0.000 1.006 220 K CA -0.435 55.798 56.287 -0.089 0.000 0.917 220 K CB 0.717 33.118 32.500 -0.164 0.000 1.081 220 K HN 0.392 nan 8.250 nan 0.000 0.468 221 Y N 1.525 121.788 120.300 -0.062 0.000 2.578 221 Y HA -0.061 4.489 4.550 0.000 0.000 0.339 221 Y C 0.691 176.608 175.900 0.028 0.000 1.231 221 Y CA 0.509 58.616 58.100 0.013 0.000 1.461 221 Y CB 0.585 39.045 38.460 0.001 0.000 1.323 221 Y HN 0.453 nan 8.280 nan 0.000 0.590 222 R N 4.019 124.682 120.500 0.271 0.000 2.621 222 R HA 0.558 4.898 4.340 0.000 0.000 0.292 222 R C -1.949 174.529 176.300 0.295 0.000 0.969 222 R CA -0.829 55.402 56.100 0.218 0.000 0.887 222 R CB 1.180 31.565 30.300 0.141 0.000 1.180 222 R HN 0.438 nan 8.270 nan 0.000 0.450 223 I N 3.949 124.648 120.570 0.215 0.000 2.315 223 I HA 0.210 4.380 4.170 0.000 0.000 0.291 223 I C -0.208 176.073 176.117 0.273 0.000 1.006 223 I CA -0.958 60.471 61.300 0.214 0.000 1.265 223 I CB 0.326 38.390 38.000 0.108 0.000 1.387 223 I HN 0.582 nan 8.210 nan 0.000 0.475 224 Y N 5.069 125.394 120.300 0.042 0.000 2.511 224 Y HA 0.012 4.562 4.550 0.000 0.000 0.332 224 Y C 1.247 177.167 175.900 0.032 0.000 1.177 224 Y CA -0.598 57.525 58.100 0.039 0.000 1.422 224 Y CB 0.058 38.534 38.460 0.027 0.000 1.271 224 Y HN 0.548 nan 8.280 nan 0.000 0.550 225 D N 2.070 122.560 120.400 0.150 0.000 2.312 225 D HA 0.059 4.699 4.640 0.000 0.000 0.248 225 D C 0.240 176.606 176.300 0.109 0.000 1.086 225 D CA -0.405 53.654 54.000 0.099 0.000 0.948 225 D CB 1.158 41.990 40.800 0.054 0.000 1.162 225 D HN 0.512 nan 8.370 nan 0.000 0.446 226 Q N 1.320 121.167 119.800 0.079 0.000 2.118 226 Q HA -0.270 4.070 4.340 0.000 0.000 0.211 226 Q C 1.828 177.879 176.000 0.085 0.000 0.998 226 Q CA 2.200 58.047 55.803 0.074 0.000 0.872 226 Q CB -0.494 28.271 28.738 0.046 0.000 0.925 226 Q HN 0.660 nan 8.270 nan 0.000 0.414 227 E N 0.344 120.583 120.200 0.065 0.000 2.106 227 E HA -0.183 4.168 4.350 0.000 0.000 0.192 227 E C 1.933 178.580 176.600 0.078 0.000 0.984 227 E CA 0.980 57.413 56.400 0.056 0.000 0.806 227 E CB -0.030 29.689 29.700 0.030 0.000 0.750 227 E HN 0.473 nan 8.360 nan 0.000 0.458 228 E N -0.078 120.180 120.200 0.097 0.000 2.153 228 E HA -0.164 4.186 4.350 0.000 0.000 0.194 228 E C 1.830 178.632 176.600 0.336 0.000 0.988 228 E CA 0.924 57.408 56.400 0.139 0.000 0.811 228 E CB 0.257 29.986 29.700 0.048 0.000 0.746 228 E HN 0.090 nan 8.360 nan 0.000 0.466 229 V N 1.322 121.427 119.914 0.319 0.000 2.379 229 V HA -0.218 3.902 4.120 0.000 0.000 0.245 229 V C 2.194 178.482 176.094 0.323 0.000 1.044 229 V CA 1.662 64.172 62.300 0.350 0.000 1.036 229 V CB -0.374 31.556 31.823 0.179 0.000 0.664 229 V HN 0.206 nan 8.190 nan 0.000 0.453 230 K N 0.343 120.853 120.400 0.184 0.000 2.103 230 K HA -0.230 4.090 4.320 0.000 0.000 0.207 230 K C 2.089 178.746 176.600 0.094 0.000 1.048 230 K CA 1.406 57.763 56.287 0.116 0.000 0.930 230 K CB -0.284 32.254 32.500 0.065 0.000 0.716 230 K HN 0.332 nan 8.250 nan 0.000 0.444 231 K N -0.189 120.243 120.400 0.055 0.000 2.520 231 K HA -0.135 4.185 4.320 0.000 0.000 0.197 231 K C 1.070 177.516 176.600 -0.256 0.000 1.044 231 K CA 1.108 57.325 56.287 -0.118 0.000 0.938 231 K CB -0.046 32.324 32.500 -0.217 0.000 0.767 231 K HN 0.109 nan 8.250 nan 0.000 0.481 232 F N -0.603 119.364 119.950 0.029 0.000 2.706 232 F HA 0.207 4.734 4.527 0.000 0.000 0.308 232 F C 0.707 176.511 175.800 0.007 0.000 1.095 232 F CA -0.466 57.546 58.000 0.020 0.000 1.244 232 F CB 0.327 39.343 39.000 0.027 0.000 1.063 232 F HN -0.173 nan 8.300 nan 0.000 0.582 233 L N 0.000 121.318 121.223 0.158 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.895 54.840 0.091 0.000 0.813 233 L CB 0.000 42.100 42.059 0.069 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502