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 3fbs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFDVIIIGG SYAGLSAALQ LGRARKNILL VDAGERRNRF ASHSHGFLGQ DATA SEQUENCE DGKAPGEIIA EARRQIERYP TIHWVEGRVT DAKGSFGEFI VEIDGGRRET DATA SEQUENCE AGRLILAMGV TDELPEIAGL RERWGSAVFH CPYCHGYELD QGKIGVIAAS DATA SEQUENCE PMAIHHALML PDWGETTFFT NGIVEPDADQ HALLAARGVR VETTRIREIA DATA SEQUENCE GHADVVLADG RSIALAGLFT QPKLRITVDW IEKLGCAVEE GPMGSTIVTD DATA SEQUENCE PMKQTTARGI FACGDVARPA GSVALAVGDG AMAGAAAHRS ILFPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.971 176.300 -0.549 0.000 1.140 1 M CA 0.000 55.103 55.300 -0.329 0.000 0.988 1 M CB 0.000 32.446 32.600 -0.257 0.000 1.302 2 K N 1.260 121.444 120.400 -0.360 0.000 2.349 2 K HA 0.376 4.696 4.320 0.000 0.000 0.289 2 K C -1.447 174.964 176.600 -0.314 0.000 1.064 2 K CA 0.029 56.162 56.287 -0.257 0.000 0.947 2 K CB 0.196 32.622 32.500 -0.124 0.000 1.007 2 K HN 0.292 nan 8.250 nan 0.000 0.478 3 F N 2.748 122.666 119.950 -0.054 0.000 2.450 3 F HA 0.009 4.536 4.527 0.000 0.000 0.339 3 F C 1.546 177.326 175.800 -0.033 0.000 1.146 3 F CA -0.136 57.834 58.000 -0.050 0.000 1.267 3 F CB 0.592 39.560 39.000 -0.053 0.000 1.178 3 F HN 0.655 nan 8.300 nan 0.000 0.585 4 D N 0.671 121.166 120.400 0.158 0.000 2.104 4 D HA -0.076 4.564 4.640 0.000 0.000 0.194 4 D C 0.171 176.524 176.300 0.089 0.000 0.994 4 D CA 1.586 55.638 54.000 0.086 0.000 0.830 4 D CB 0.080 40.916 40.800 0.061 0.000 0.959 4 D HN 0.079 nan 8.370 nan 0.000 0.452 5 V N 0.765 120.736 119.914 0.095 0.000 2.888 5 V HA 0.365 4.485 4.120 0.000 0.000 0.309 5 V C -0.273 175.807 176.094 -0.024 0.000 1.114 5 V CA -0.788 61.531 62.300 0.031 0.000 0.940 5 V CB 2.953 34.763 31.823 -0.022 0.000 1.021 5 V HN -0.105 nan 8.190 nan 0.000 0.426 6 I N 4.368 124.902 120.570 -0.060 0.000 2.404 6 I HA 0.528 4.698 4.170 0.000 0.000 0.293 6 I C -0.790 175.247 176.117 -0.134 0.000 0.992 6 I CA -0.552 60.653 61.300 -0.159 0.000 1.149 6 I CB 1.973 39.881 38.000 -0.155 0.000 1.315 6 I HN 0.436 nan 8.210 nan 0.000 0.446 7 I N 6.965 127.438 120.570 -0.163 0.000 2.355 7 I HA 0.380 4.550 4.170 0.000 0.000 0.288 7 I C -0.325 175.732 176.117 -0.100 0.000 0.999 7 I CA -0.465 60.763 61.300 -0.119 0.000 1.163 7 I CB 1.464 39.374 38.000 -0.150 0.000 1.316 7 I HN 0.354 nan 8.210 nan 0.000 0.454 8 I N 6.152 126.699 120.570 -0.039 0.000 2.306 8 I HA 0.535 4.705 4.170 0.000 0.000 0.288 8 I C 0.504 176.644 176.117 0.037 0.000 1.036 8 I CA -0.228 61.079 61.300 0.012 0.000 1.221 8 I CB 0.997 39.051 38.000 0.090 0.000 1.385 8 I HN 0.834 nan 8.210 nan 0.000 0.472 9 G N 3.730 112.540 108.800 0.016 0.000 3.233 9 G HA2 0.071 4.031 3.960 0.000 0.000 0.686 9 G HA3 0.071 4.031 3.960 0.000 0.000 0.686 9 G C -0.168 174.721 174.900 -0.018 0.000 1.153 9 G CA -0.475 44.633 45.100 0.013 0.000 0.853 9 G HN 0.971 nan 8.290 nan 0.000 0.582 10 G N 0.437 109.227 108.800 -0.016 0.000 4.864 10 G HA2 0.650 4.610 3.960 0.000 0.000 0.280 10 G HA3 0.650 4.610 3.960 0.000 0.000 0.280 10 G C 0.436 175.313 174.900 -0.039 0.000 1.239 10 G CA 1.338 46.425 45.100 -0.022 0.000 0.951 10 G HN 1.272 nan 8.290 nan 0.000 0.583 11 S N -0.882 114.769 115.700 -0.081 0.000 2.626 11 S HA 0.424 4.894 4.470 0.000 0.000 0.243 11 S C 1.523 175.987 174.600 -0.227 0.000 1.116 11 S CA -0.401 57.662 58.200 -0.229 0.000 1.089 11 S CB 0.218 63.296 63.200 -0.204 0.000 1.180 11 S HN 0.213 nan 8.310 nan 0.000 0.523 12 Y N 1.155 121.441 120.300 -0.024 0.000 2.128 12 Y HA -0.022 4.528 4.550 0.000 0.000 0.284 12 Y C 2.730 178.599 175.900 -0.052 0.000 1.154 12 Y CA 1.456 59.518 58.100 -0.063 0.000 1.149 12 Y CB -1.048 37.330 38.460 -0.137 0.000 0.976 12 Y HN 0.547 nan 8.280 nan 0.000 0.505 13 A N 0.242 123.128 122.820 0.110 0.000 1.872 13 A HA -0.007 4.313 4.320 0.000 0.000 0.214 13 A C 2.586 180.180 177.584 0.017 0.000 1.187 13 A CA 1.545 53.616 52.037 0.056 0.000 0.614 13 A CB -1.490 17.543 19.000 0.055 0.000 0.826 13 A HN 0.452 nan 8.150 nan 0.000 0.442 14 G N -0.104 108.696 108.800 -0.001 0.000 2.421 14 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 14 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 14 G C 1.575 176.439 174.900 -0.060 0.000 1.171 14 G CA 1.062 46.140 45.100 -0.037 0.000 0.775 14 G HN 0.401 nan 8.290 nan 0.000 0.543 15 L N 0.562 121.762 121.223 -0.038 0.000 2.083 15 L HA -0.091 4.249 4.340 0.000 0.000 0.209 15 L C 3.131 179.995 176.870 -0.009 0.000 1.083 15 L CA 1.317 56.147 54.840 -0.017 0.000 0.752 15 L CB -0.352 41.724 42.059 0.029 0.000 0.899 15 L HN 0.378 nan 8.230 nan 0.000 0.433 16 S N -0.355 115.349 115.700 0.007 0.000 2.368 16 S HA -0.171 4.299 4.470 0.000 0.000 0.224 16 S C 2.144 176.727 174.600 -0.029 0.000 1.029 16 S CA 1.193 59.401 58.200 0.013 0.000 0.988 16 S CB -0.069 63.151 63.200 0.032 0.000 0.838 16 S HN 0.435 nan 8.310 nan 0.000 0.462 17 A N 1.445 124.239 122.820 -0.045 0.000 1.908 17 A HA 0.130 4.450 4.320 0.000 0.000 0.218 17 A C 2.478 179.991 177.584 -0.119 0.000 1.181 17 A CA 1.977 53.967 52.037 -0.077 0.000 0.627 17 A CB -1.431 17.524 19.000 -0.074 0.000 0.818 17 A HN 0.783 nan 8.150 nan 0.000 0.445 18 A N -0.620 122.120 122.820 -0.134 0.000 1.933 18 A HA -0.040 4.280 4.320 0.000 0.000 0.218 18 A C 2.107 179.577 177.584 -0.190 0.000 1.175 18 A CA 1.733 53.657 52.037 -0.188 0.000 0.628 18 A CB -0.607 18.241 19.000 -0.253 0.000 0.814 18 A HN 0.692 nan 8.150 nan 0.000 0.444 19 L N -0.358 120.779 121.223 -0.143 0.000 2.042 19 L HA -0.203 4.137 4.340 0.000 0.000 0.210 19 L C 2.369 179.078 176.870 -0.269 0.000 1.076 19 L CA 2.249 56.977 54.840 -0.186 0.000 0.749 19 L CB -0.653 41.366 42.059 -0.067 0.000 0.893 19 L HN 0.389 nan 8.230 nan 0.000 0.432 20 Q N -0.547 119.141 119.800 -0.187 0.000 2.083 20 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 20 Q C 2.389 178.239 176.000 -0.250 0.000 0.969 20 Q CA 1.665 57.357 55.803 -0.184 0.000 0.838 20 Q CB -0.595 28.072 28.738 -0.118 0.000 0.900 20 Q HN 0.510 nan 8.270 nan 0.000 0.436 21 L N 0.016 121.093 121.223 -0.243 0.000 2.141 21 L HA -0.054 4.286 4.340 0.000 0.000 0.209 21 L C 2.245 178.948 176.870 -0.278 0.000 1.094 21 L CA 1.131 55.812 54.840 -0.264 0.000 0.763 21 L CB -0.608 41.331 42.059 -0.200 0.000 0.908 21 L HN 0.278 nan 8.230 nan 0.000 0.437 22 G N -0.639 107.969 108.800 -0.319 0.000 2.421 22 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 22 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 22 G C 1.745 176.391 174.900 -0.423 0.000 1.143 22 G CA 0.072 44.977 45.100 -0.326 0.000 0.784 22 G HN 0.244 nan 8.290 nan 0.000 0.541 23 R N 0.300 120.468 120.500 -0.555 0.000 2.148 23 R HA 0.122 4.462 4.340 0.000 0.000 0.223 23 R C 2.560 178.739 176.300 -0.202 0.000 1.088 23 R CA 0.793 56.662 56.100 -0.385 0.000 0.985 23 R CB -0.087 30.006 30.300 -0.345 0.000 0.880 23 R HN 0.322 nan 8.270 nan 0.000 0.451 24 A N 0.768 123.426 122.820 -0.271 0.000 2.238 24 A HA 0.024 4.344 4.320 0.000 0.000 0.208 24 A C 0.323 177.774 177.584 -0.222 0.000 1.177 24 A CA -0.099 51.748 52.037 -0.317 0.000 0.804 24 A CB -0.120 18.412 19.000 -0.780 0.000 0.823 24 A HN 0.274 nan 8.150 nan 0.000 0.482 25 R N -0.726 119.686 120.500 -0.147 0.000 3.416 25 R HA -0.129 4.211 4.340 0.000 0.000 0.263 25 R C -0.719 175.546 176.300 -0.058 0.000 1.053 25 R CA 0.769 56.833 56.100 -0.060 0.000 0.705 25 R CB -1.399 28.898 30.300 -0.006 0.000 1.124 25 R HN 0.320 nan 8.270 nan 0.000 0.444 26 K N 1.021 121.357 120.400 -0.106 0.000 2.154 26 K HA 0.126 4.446 4.320 0.000 0.000 0.264 26 K C 0.388 176.999 176.600 0.017 0.000 1.008 26 K CA -0.797 55.459 56.287 -0.052 0.000 0.937 26 K CB 0.544 32.991 32.500 -0.089 0.000 1.002 26 K HN 0.012 nan 8.250 nan 0.000 0.469 27 N N 2.798 121.543 118.700 0.075 0.000 2.482 27 N HA 0.165 4.905 4.740 0.000 0.000 0.242 27 N C -0.708 174.958 175.510 0.260 0.000 1.100 27 N CA -0.328 52.833 53.050 0.186 0.000 0.946 27 N CB -0.404 38.160 38.487 0.129 0.000 1.227 27 N HN 0.572 nan 8.380 nan 0.000 0.508 28 I N -0.198 120.514 120.570 0.236 0.000 2.785 28 I HA 0.636 4.807 4.170 0.000 0.000 0.302 28 I C -1.462 174.582 176.117 -0.121 0.000 1.069 28 I CA -1.349 59.984 61.300 0.055 0.000 1.045 28 I CB 1.829 39.773 38.000 -0.092 0.000 1.236 28 I HN 0.181 nan 8.210 nan 0.000 0.429 29 L N 5.570 126.478 121.223 -0.526 0.000 2.333 29 L HA 0.610 4.950 4.340 0.000 0.000 0.280 29 L C -1.521 175.060 176.870 -0.482 0.000 1.004 29 L CA -0.613 53.785 54.840 -0.736 0.000 0.820 29 L CB 1.578 42.745 42.059 -1.486 0.000 1.247 29 L HN 0.685 nan 8.230 nan 0.000 0.416 30 L N 6.649 127.600 121.223 -0.454 0.000 2.287 30 L HA 0.612 4.952 4.340 0.000 0.000 0.287 30 L C -1.080 175.656 176.870 -0.223 0.000 1.022 30 L CA -0.340 54.274 54.840 -0.377 0.000 0.814 30 L CB 1.633 43.343 42.059 -0.581 0.000 1.217 30 L HN 0.391 nan 8.230 nan 0.000 0.420 31 V N 4.640 124.465 119.914 -0.148 0.000 2.347 31 V HA 0.487 4.607 4.120 0.000 0.000 0.280 31 V C -0.657 175.429 176.094 -0.014 0.000 1.021 31 V CA -0.566 61.696 62.300 -0.063 0.000 0.847 31 V CB 1.445 33.226 31.823 -0.070 0.000 0.990 31 V HN 0.798 nan 8.190 nan 0.000 0.444 32 D N 3.420 123.836 120.400 0.027 0.000 2.780 32 D HA 0.697 5.337 4.640 0.000 0.000 0.242 32 D C 0.419 176.741 176.300 0.038 0.000 1.135 32 D CA -0.200 53.821 54.000 0.035 0.000 0.859 32 D CB 2.438 43.268 40.800 0.050 0.000 1.530 32 D HN 0.507 nan 8.370 nan 0.000 0.493 33 A N 2.232 125.071 122.820 0.031 0.000 2.308 33 A HA 0.500 4.820 4.320 0.000 0.000 0.217 33 A C 1.559 179.150 177.584 0.012 0.000 1.216 33 A CA 0.525 52.578 52.037 0.027 0.000 0.864 33 A CB -0.480 18.540 19.000 0.033 0.000 0.902 33 A HN 1.208 nan 8.150 nan 0.000 0.499 34 G N -0.101 108.701 108.800 0.004 0.000 2.160 34 G HA2 -0.203 3.757 3.960 0.000 0.000 0.251 34 G HA3 -0.203 3.757 3.960 0.000 0.000 0.251 34 G C -0.308 174.573 174.900 -0.031 0.000 1.008 34 G CA 0.341 45.431 45.100 -0.016 0.000 0.724 34 G HN 0.508 nan 8.290 nan 0.000 0.514 35 E N 0.575 120.763 120.200 -0.021 0.000 2.256 35 E HA 0.294 4.644 4.350 0.000 0.000 0.243 35 E C 0.613 177.203 176.600 -0.016 0.000 0.925 35 E CA -0.472 55.910 56.400 -0.030 0.000 0.748 35 E CB 0.804 30.499 29.700 -0.009 0.000 1.206 35 E HN 0.499 nan 8.360 nan 0.000 0.428 36 R N 1.029 121.508 120.500 -0.036 0.000 2.457 36 R HA 0.286 4.626 4.340 0.000 0.000 0.284 36 R C 1.490 177.815 176.300 0.042 0.000 1.024 36 R CA -0.440 55.667 56.100 0.012 0.000 1.025 36 R CB 1.614 31.919 30.300 0.009 0.000 1.063 36 R HN 0.359 nan 8.270 nan 0.000 0.493 37 R N 1.839 122.417 120.500 0.130 0.000 2.127 37 R HA -0.156 4.184 4.340 0.000 0.000 0.238 37 R C 0.683 177.146 176.300 0.271 0.000 1.134 37 R CA 2.039 58.270 56.100 0.220 0.000 0.975 37 R CB 0.000 30.423 30.300 0.205 0.000 0.865 37 R HN 0.628 nan 8.270 nan 0.000 0.447 38 N N 0.794 119.609 118.700 0.192 0.000 2.276 38 N HA -0.078 4.662 4.740 0.000 0.000 0.212 38 N C 0.959 176.506 175.510 0.061 0.000 1.127 38 N CA 0.054 53.212 53.050 0.179 0.000 0.834 38 N CB -0.242 38.359 38.487 0.190 0.000 1.014 38 N HN 0.409 nan 8.380 nan 0.000 0.491 39 R N -0.473 119.955 120.500 -0.119 0.000 2.189 39 R HA 0.002 4.342 4.340 0.000 0.000 0.223 39 R C 0.420 176.536 176.300 -0.307 0.000 1.092 39 R CA 0.770 56.708 56.100 -0.270 0.000 0.989 39 R CB -0.781 29.264 30.300 -0.425 0.000 0.876 39 R HN 0.098 nan 8.270 nan 0.000 0.457 40 F N 1.681 121.642 119.950 0.018 0.000 2.661 40 F HA 0.236 4.763 4.527 0.000 0.000 0.298 40 F C 1.326 177.083 175.800 -0.072 0.000 1.137 40 F CA 0.284 58.271 58.000 -0.021 0.000 1.454 40 F CB -0.001 38.986 39.000 -0.021 0.000 1.103 40 F HN 0.093 nan 8.300 nan 0.000 0.577 41 A N -0.242 122.617 122.820 0.064 0.000 2.325 41 A HA 0.520 4.840 4.320 0.000 0.000 0.333 41 A C 1.100 178.683 177.584 -0.001 0.000 1.155 41 A CA -0.044 51.998 52.037 0.009 0.000 0.814 41 A CB 0.663 19.655 19.000 -0.012 0.000 1.206 41 A HN 0.154 nan 8.150 nan 0.000 0.482 42 S N 0.631 116.324 115.700 -0.011 0.000 2.470 42 S HA 0.103 4.573 4.470 0.000 0.000 0.225 42 S C 0.533 174.881 174.600 -0.420 0.000 1.006 42 S CA 0.568 58.665 58.200 -0.172 0.000 0.934 42 S CB -0.181 62.941 63.200 -0.130 0.000 0.778 42 S HN 0.747 nan 8.310 nan 0.000 0.517 43 H N 0.465 119.583 119.070 0.081 0.000 2.865 43 H HA 0.534 5.090 4.556 0.000 0.000 0.362 43 H C -1.135 174.156 175.328 -0.061 0.000 1.114 43 H CA -0.638 55.408 56.048 -0.002 0.000 1.208 43 H CB 1.952 31.703 29.762 -0.019 0.000 1.727 43 H HN 0.192 nan 8.280 nan 0.000 0.534 44 S N 2.043 117.709 115.700 -0.055 0.000 2.585 44 S HA 0.337 4.807 4.470 0.000 0.000 0.277 44 S C -0.712 173.598 174.600 -0.484 0.000 1.241 44 S CA -0.423 57.697 58.200 -0.133 0.000 1.041 44 S CB 0.351 63.543 63.200 -0.013 0.000 0.987 44 S HN 0.542 nan 8.310 nan 0.000 0.512 45 H N 0.895 119.960 119.070 -0.008 0.000 2.895 45 H HA 0.469 5.025 4.556 0.000 0.000 0.373 45 H C 0.869 176.186 175.328 -0.019 0.000 1.174 45 H CA 0.053 56.080 56.048 -0.035 0.000 1.144 45 H CB 1.487 31.184 29.762 -0.109 0.000 1.793 45 H HN 0.959 nan 8.280 nan 0.000 0.551 46 G N 1.141 110.023 108.800 0.136 0.000 2.176 46 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 46 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 46 G C -0.288 174.686 174.900 0.123 0.000 0.986 46 G CA 0.083 45.238 45.100 0.091 0.000 0.643 46 G HN 0.460 nan 8.290 nan 0.000 0.522 47 F N 2.481 122.407 119.950 -0.040 0.000 2.411 47 F HA 0.716 5.243 4.527 0.000 0.000 0.352 47 F C 0.441 176.226 175.800 -0.025 0.000 1.123 47 F CA -2.041 55.931 58.000 -0.047 0.000 1.044 47 F CB 0.927 39.881 39.000 -0.077 0.000 1.135 47 F HN 0.221 nan 8.300 nan 0.000 0.461 48 L N 7.462 128.384 121.223 -0.503 0.000 2.601 48 L HA 0.292 4.632 4.340 0.000 0.000 0.277 48 L C 1.109 177.650 176.870 -0.548 0.000 1.219 48 L CA 1.386 55.973 54.840 -0.422 0.000 0.915 48 L CB 0.106 41.985 42.059 -0.299 0.000 1.160 48 L HN 1.044 nan 8.230 nan 0.000 0.494 49 G N 3.136 111.760 108.800 -0.294 0.000 2.225 49 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 49 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 49 G C 0.568 175.378 174.900 -0.149 0.000 0.988 49 G CA 0.377 45.348 45.100 -0.214 0.000 0.625 49 G HN 0.622 nan 8.290 nan 0.000 0.527 50 Q N 0.386 120.096 119.800 -0.151 0.000 2.110 50 Q HA 0.221 4.561 4.340 0.000 0.000 0.232 50 Q C -0.335 175.678 176.000 0.022 0.000 0.810 50 Q CA -0.127 55.675 55.803 -0.001 0.000 1.083 50 Q CB 0.917 29.745 28.738 0.149 0.000 1.193 50 Q HN 0.558 nan 8.270 nan 0.000 0.471 51 D N 0.343 120.739 120.400 -0.007 0.000 2.382 51 D HA 0.281 4.921 4.640 0.000 0.000 0.259 51 D C 1.263 177.580 176.300 0.029 0.000 1.224 51 D CA 1.603 55.622 54.000 0.032 0.000 0.894 51 D CB 0.297 41.117 40.800 0.033 0.000 1.127 51 D HN 0.422 nan 8.370 nan 0.000 0.487 52 G N 3.558 112.317 108.800 -0.067 0.000 2.195 52 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 52 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 52 G C 0.320 175.231 174.900 0.019 0.000 0.984 52 G CA -0.069 44.980 45.100 -0.086 0.000 0.633 52 G HN 0.534 nan 8.290 nan 0.000 0.525 53 K N 1.085 121.515 120.400 0.050 0.000 2.295 53 K HA 0.574 4.894 4.320 0.000 0.000 0.270 53 K C 0.833 177.521 176.600 0.147 0.000 1.011 53 K CA 0.301 56.661 56.287 0.122 0.000 0.953 53 K CB 1.141 33.700 32.500 0.098 0.000 0.956 53 K HN 0.700 nan 8.250 nan 0.000 0.477 54 A N 4.761 127.659 122.820 0.129 0.000 2.524 54 A HA 0.110 4.430 4.320 0.000 0.000 0.250 54 A C -1.233 176.373 177.584 0.036 0.000 1.078 54 A CA -0.946 51.078 52.037 -0.021 0.000 0.761 54 A CB -0.090 18.865 19.000 -0.076 0.000 1.012 54 A HN 0.426 nan 8.150 nan 0.000 0.500 55 P HA -0.141 nan 4.420 nan 0.000 0.218 55 P C 1.550 178.921 177.300 0.118 0.000 1.148 55 P CA 1.919 65.102 63.100 0.139 0.000 0.822 55 P CB -0.022 31.770 31.700 0.152 0.000 0.784 56 G N 0.104 108.924 108.800 0.034 0.000 2.443 56 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 56 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 56 G C 1.490 176.393 174.900 0.005 0.000 1.131 56 G CA 0.340 45.438 45.100 -0.003 0.000 0.775 56 G HN 0.290 nan 8.290 nan 0.000 0.547 57 E N 0.165 120.381 120.200 0.027 0.000 2.047 57 E HA -0.048 4.302 4.350 0.000 0.000 0.191 57 E C 2.486 179.125 176.600 0.066 0.000 0.987 57 E CA 0.531 56.953 56.400 0.037 0.000 0.799 57 E CB -0.151 29.577 29.700 0.047 0.000 0.752 57 E HN 0.447 nan 8.360 nan 0.000 0.449 58 I N 1.394 122.034 120.570 0.117 0.000 2.151 58 I HA -0.311 3.860 4.170 0.000 0.000 0.243 58 I C 2.357 178.545 176.117 0.118 0.000 1.080 58 I CA 0.909 62.318 61.300 0.180 0.000 1.339 58 I CB -0.346 37.846 38.000 0.321 0.000 1.039 58 I HN 0.163 nan 8.210 nan 0.000 0.409 59 I N 0.998 121.588 120.570 0.034 0.000 2.179 59 I HA -0.258 3.912 4.170 0.000 0.000 0.242 59 I C 2.900 179.004 176.117 -0.022 0.000 1.088 59 I CA 1.762 63.022 61.300 -0.068 0.000 1.357 59 I CB -1.564 36.338 38.000 -0.162 0.000 1.051 59 I HN 0.200 nan 8.210 nan 0.000 0.409 60 A N 0.809 123.619 122.820 -0.016 0.000 1.883 60 A HA -0.232 4.088 4.320 0.000 0.000 0.217 60 A C 2.231 179.811 177.584 -0.006 0.000 1.186 60 A CA 1.870 53.893 52.037 -0.024 0.000 0.624 60 A CB -0.706 18.279 19.000 -0.025 0.000 0.822 60 A HN 0.517 nan 8.150 nan 0.000 0.444 61 E N -0.074 120.140 120.200 0.023 0.000 2.051 61 E HA -0.095 4.255 4.350 0.000 0.000 0.192 61 E C 2.331 178.961 176.600 0.051 0.000 0.991 61 E CA 1.058 57.479 56.400 0.035 0.000 0.799 61 E CB -0.383 29.350 29.700 0.056 0.000 0.748 61 E HN 0.606 nan 8.360 nan 0.000 0.449 62 A N 1.592 124.457 122.820 0.075 0.000 1.883 62 A HA -0.247 4.074 4.320 0.000 0.000 0.217 62 A C 2.125 179.772 177.584 0.105 0.000 1.186 62 A CA 1.688 53.786 52.037 0.101 0.000 0.624 62 A CB -0.511 18.556 19.000 0.113 0.000 0.822 62 A HN 0.072 nan 8.150 nan 0.000 0.444 63 R N -1.197 119.345 120.500 0.070 0.000 2.083 63 R HA -0.152 4.188 4.340 0.000 0.000 0.237 63 R C 2.557 178.844 176.300 -0.022 0.000 1.137 63 R CA 1.675 57.804 56.100 0.050 0.000 0.951 63 R CB -0.314 29.928 30.300 -0.096 0.000 0.851 63 R HN 0.594 nan 8.270 nan 0.000 0.434 64 R N 0.874 121.347 120.500 -0.044 0.000 2.103 64 R HA -0.229 4.111 4.340 0.000 0.000 0.242 64 R C 2.119 178.415 176.300 -0.007 0.000 1.142 64 R CA 1.982 58.050 56.100 -0.055 0.000 0.960 64 R CB -0.041 30.235 30.300 -0.040 0.000 0.858 64 R HN 0.338 nan 8.270 nan 0.000 0.439 65 Q N -0.183 119.646 119.800 0.047 0.000 2.079 65 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 65 Q C 2.160 178.254 176.000 0.156 0.000 0.974 65 Q CA 1.611 57.461 55.803 0.079 0.000 0.840 65 Q CB 0.009 28.814 28.738 0.111 0.000 0.898 65 Q HN 0.430 nan 8.270 nan 0.000 0.430 66 I N 0.568 121.285 120.570 0.246 0.000 2.439 66 I HA -0.208 3.962 4.170 0.000 0.000 0.251 66 I C 1.703 178.111 176.117 0.485 0.000 1.139 66 I CA 0.967 62.521 61.300 0.424 0.000 1.438 66 I CB -0.164 38.080 38.000 0.406 0.000 1.085 66 I HN 0.201 nan 8.210 nan 0.000 0.427 67 E N 0.797 121.182 120.200 0.308 0.000 2.333 67 E HA -0.170 4.180 4.350 0.000 0.000 0.198 67 E C 1.934 178.580 176.600 0.076 0.000 1.007 67 E CA 0.553 57.058 56.400 0.174 0.000 0.845 67 E CB -0.001 29.582 29.700 -0.196 0.000 0.766 67 E HN 0.410 nan 8.360 nan 0.000 0.507 68 R N -0.135 120.345 120.500 -0.033 0.000 2.323 68 R HA -0.016 4.324 4.340 0.000 0.000 0.198 68 R C -0.203 175.886 176.300 -0.352 0.000 0.988 68 R CA 0.307 56.276 56.100 -0.217 0.000 1.041 68 R CB 0.137 30.252 30.300 -0.308 0.000 0.926 68 R HN 0.137 nan 8.270 nan 0.000 0.476 69 Y N 1.240 121.574 120.300 0.056 0.000 2.404 69 Y HA 0.185 4.735 4.550 0.000 0.000 0.344 69 Y C -1.346 174.558 175.900 0.007 0.000 0.970 69 Y CA -2.818 55.296 58.100 0.024 0.000 1.180 69 Y CB 1.055 39.523 38.460 0.012 0.000 1.138 69 Y HN -0.061 nan 8.280 nan 0.000 0.510 70 P HA -0.112 nan 4.420 nan 0.000 0.226 70 P C 1.101 178.361 177.300 -0.067 0.000 1.153 70 P CA 1.248 64.353 63.100 0.009 0.000 0.777 70 P CB 0.108 31.817 31.700 0.016 0.000 0.794 71 T N -3.451 111.099 114.554 -0.006 0.000 3.129 71 T HA 0.170 4.520 4.350 0.000 0.000 0.251 71 T C 0.850 175.492 174.700 -0.097 0.000 1.117 71 T CA -0.116 61.983 62.100 -0.001 0.000 1.034 71 T CB -0.664 68.245 68.868 0.069 0.000 0.968 71 T HN -0.011 nan 8.240 nan 0.000 0.526 72 I N 2.392 122.857 120.570 -0.174 0.000 2.342 72 I HA 0.360 4.530 4.170 0.000 0.000 0.291 72 I C -0.330 175.536 176.117 -0.419 0.000 1.010 72 I CA -0.922 60.230 61.300 -0.247 0.000 1.308 72 I CB 0.699 38.578 38.000 -0.203 0.000 1.400 72 I HN 0.209 nan 8.210 nan 0.000 0.488 73 H N 4.150 123.120 119.070 -0.167 0.000 2.529 73 H HA 0.484 5.040 4.556 0.000 0.000 0.348 73 H C -1.417 173.775 175.328 -0.227 0.000 1.152 73 H CA -0.420 55.616 56.048 -0.019 0.000 1.202 73 H CB 1.219 31.035 29.762 0.090 0.000 1.562 73 H HN 0.410 nan 8.280 nan 0.000 0.515 74 W N 1.501 122.837 121.300 0.060 0.000 2.736 74 W HA 0.624 5.284 4.660 0.000 0.000 0.335 74 W C -1.154 175.362 176.519 -0.004 0.000 1.059 74 W CA -0.727 56.616 57.345 -0.003 0.000 1.226 74 W CB 1.402 30.856 29.460 -0.010 0.000 1.416 74 W HN 0.258 nan 8.180 nan 0.000 0.505 75 V N 1.889 121.910 119.914 0.177 0.000 2.577 75 V HA 0.263 4.383 4.120 0.000 0.000 0.303 75 V C -0.539 175.615 176.094 0.099 0.000 1.042 75 V CA -1.300 61.065 62.300 0.107 0.000 0.872 75 V CB 1.762 33.605 31.823 0.032 0.000 0.998 75 V HN 0.558 nan 8.190 nan 0.000 0.423 76 E N 3.231 123.482 120.200 0.085 0.000 2.089 76 E HA 0.649 4.999 4.350 0.000 0.000 0.284 76 E C 0.054 176.679 176.600 0.041 0.000 1.023 76 E CA 0.102 56.539 56.400 0.061 0.000 0.819 76 E CB 1.085 30.812 29.700 0.045 0.000 1.076 76 E HN 0.971 nan 8.360 nan 0.000 0.396 77 G N 3.413 112.234 108.800 0.035 0.000 2.320 77 G HA2 0.177 4.137 3.960 0.000 0.000 0.296 77 G HA3 0.177 4.137 3.960 0.000 0.000 0.296 77 G C -1.660 173.261 174.900 0.034 0.000 1.306 77 G CA -1.059 44.059 45.100 0.030 0.000 0.836 77 G HN 0.496 nan 8.290 nan 0.000 0.517 78 R N 0.073 120.597 120.500 0.040 0.000 2.437 78 R HA 0.603 4.943 4.340 0.000 0.000 0.310 78 R C -0.764 175.575 176.300 0.064 0.000 0.955 78 R CA -0.561 55.577 56.100 0.063 0.000 0.851 78 R CB 1.788 32.130 30.300 0.070 0.000 1.161 78 R HN 0.360 nan 8.270 nan 0.000 0.446 79 V N 5.040 125.002 119.914 0.081 0.000 2.421 79 V HA 0.022 4.142 4.120 0.000 0.000 0.271 79 V C 1.194 177.389 176.094 0.168 0.000 1.031 79 V CA 0.564 62.886 62.300 0.036 0.000 1.032 79 V CB 0.866 32.658 31.823 -0.053 0.000 1.009 79 V HN 1.032 nan 8.190 nan 0.000 0.477 80 T N 0.149 114.748 114.554 0.075 0.000 3.040 80 T HA 0.224 4.575 4.350 0.000 0.000 0.250 80 T C 0.169 174.933 174.700 0.106 0.000 1.058 80 T CA 0.012 62.213 62.100 0.169 0.000 0.988 80 T CB 0.232 69.157 68.868 0.096 0.000 0.993 80 T HN 0.614 nan 8.240 nan 0.000 0.519 81 D N -0.364 119.898 120.400 -0.230 0.000 2.654 81 D HA 0.617 5.257 4.640 0.000 0.000 0.231 81 D C -1.884 173.973 176.300 -0.738 0.000 1.239 81 D CA -0.398 53.352 54.000 -0.416 0.000 0.790 81 D CB 1.851 42.586 40.800 -0.109 0.000 1.480 81 D HN 0.320 nan 8.370 nan 0.000 0.442 82 A N 2.132 124.485 122.820 -0.778 0.000 2.488 82 A HA 0.749 5.069 4.320 0.000 0.000 0.295 82 A C -1.242 176.229 177.584 -0.188 0.000 1.045 82 A CA -0.753 50.918 52.037 -0.610 0.000 0.703 82 A CB 1.361 19.674 19.000 -1.144 0.000 1.271 82 A HN 0.606 nan 8.150 nan 0.000 0.400 83 K N 1.254 121.627 120.400 -0.044 0.000 2.571 83 K HA 0.878 5.198 4.320 0.000 0.000 0.289 83 K C 0.169 176.860 176.600 0.152 0.000 1.028 83 K CA -0.358 55.973 56.287 0.073 0.000 0.895 83 K CB 1.255 33.779 32.500 0.040 0.000 1.534 83 K HN 2.474 nan 8.250 nan 0.000 0.421 84 G N 0.002 108.880 108.800 0.130 0.000 2.341 84 G HA2 0.184 4.144 3.960 0.000 0.000 0.196 84 G HA3 0.184 4.144 3.960 0.000 0.000 0.196 84 G C -0.788 174.102 174.900 -0.018 0.000 1.231 84 G CA -0.064 45.051 45.100 0.025 0.000 1.155 84 G HN 1.651 nan 8.290 nan 0.000 0.529 85 S N -1.752 113.693 115.700 -0.426 0.000 2.724 85 S HA 0.656 5.126 4.470 0.000 0.000 0.278 85 S C -0.498 173.502 174.600 -1.000 0.000 1.190 85 S CA 0.189 58.127 58.200 -0.437 0.000 0.860 85 S CB 0.998 64.152 63.200 -0.077 0.000 1.206 85 S HN 2.046 nan 8.310 nan 0.000 0.507 86 F N 2.306 121.991 119.950 -0.441 0.000 2.579 86 F HA 0.368 4.895 4.527 0.000 0.000 0.397 86 F C 1.683 177.303 175.800 -0.300 0.000 1.027 86 F CA 2.042 59.901 58.000 -0.235 0.000 1.217 86 F CB -0.324 38.663 39.000 -0.020 0.000 0.986 86 F HN 1.455 nan 8.300 nan 0.000 0.551 87 G N 4.167 112.499 108.800 -0.781 0.000 2.267 87 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 87 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 87 G C 0.175 174.864 174.900 -0.351 0.000 0.998 87 G CA 0.446 45.261 45.100 -0.474 0.000 0.620 87 G HN 0.686 nan 8.290 nan 0.000 0.529 88 E N -0.072 119.807 120.200 -0.536 0.000 3.666 88 E HA 0.464 4.814 4.350 0.000 0.000 0.230 88 E C -1.053 175.286 176.600 -0.435 0.000 1.235 88 E CA -0.540 55.643 56.400 -0.362 0.000 1.096 88 E CB 0.441 30.002 29.700 -0.233 0.000 1.287 88 E HN 0.239 nan 8.360 nan 0.000 0.406 89 F N 0.944 120.868 119.950 -0.043 0.000 2.404 89 F HA 0.455 4.982 4.527 0.000 0.000 0.339 89 F C 0.233 176.002 175.800 -0.052 0.000 1.105 89 F CA -1.006 56.966 58.000 -0.046 0.000 1.087 89 F CB 0.795 39.764 39.000 -0.051 0.000 1.143 89 F HN 0.100 nan 8.300 nan 0.000 0.491 90 I N 3.090 123.725 120.570 0.108 0.000 2.433 90 I HA 0.486 4.656 4.170 0.000 0.000 0.292 90 I C -0.659 175.432 176.117 -0.043 0.000 1.001 90 I CA -0.612 60.702 61.300 0.023 0.000 1.119 90 I CB 1.750 39.747 38.000 -0.004 0.000 1.289 90 I HN 0.206 nan 8.210 nan 0.000 0.438 91 V N 5.142 125.015 119.914 -0.068 0.000 2.628 91 V HA 0.459 4.579 4.120 0.000 0.000 0.306 91 V C -0.326 175.693 176.094 -0.125 0.000 1.045 91 V CA -0.676 61.528 62.300 -0.161 0.000 0.905 91 V CB 2.083 33.810 31.823 -0.160 0.000 0.997 91 V HN 0.789 nan 8.190 nan 0.000 0.436 92 E N 4.011 124.112 120.200 -0.165 0.000 2.166 92 E HA 0.608 4.958 4.350 0.000 0.000 0.275 92 E C -1.379 175.171 176.600 -0.083 0.000 0.941 92 E CA -0.600 55.743 56.400 -0.096 0.000 0.784 92 E CB 1.511 31.166 29.700 -0.074 0.000 1.115 92 E HN 0.606 nan 8.360 nan 0.000 0.399 93 I N 4.001 124.545 120.570 -0.042 0.000 2.354 93 I HA 0.178 4.348 4.170 0.000 0.000 0.292 93 I C -0.518 175.600 176.117 0.001 0.000 0.989 93 I CA -0.619 60.669 61.300 -0.020 0.000 1.188 93 I CB 1.518 39.509 38.000 -0.014 0.000 1.342 93 I HN 0.647 nan 8.210 nan 0.000 0.457 94 D N 5.367 125.776 120.400 0.015 0.000 2.708 94 D HA -0.204 4.436 4.640 0.000 0.000 0.236 94 D C 1.221 177.533 176.300 0.018 0.000 1.146 94 D CA 1.583 55.596 54.000 0.022 0.000 0.662 94 D CB -1.032 39.780 40.800 0.020 0.000 1.059 94 D HN 1.136 nan 8.370 nan 0.000 0.428 95 G N -1.690 107.121 108.800 0.017 0.000 2.257 95 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 95 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 95 G C 1.034 175.940 174.900 0.009 0.000 0.984 95 G CA 1.047 46.157 45.100 0.016 0.000 0.626 95 G HN 0.935 nan 8.290 nan 0.000 0.540 96 G N -0.527 108.277 108.800 0.006 0.000 2.621 96 G HA2 0.386 4.346 3.960 0.000 0.000 0.209 96 G HA3 0.386 4.346 3.960 0.000 0.000 0.209 96 G C 0.682 175.583 174.900 0.002 0.000 1.379 96 G CA 0.551 45.654 45.100 0.005 0.000 0.766 96 G HN 0.507 nan 8.290 nan 0.000 0.599 97 R N 1.404 121.906 120.500 0.004 0.000 2.640 97 R HA 0.158 4.498 4.340 0.000 0.000 0.270 97 R C -0.540 175.760 176.300 0.000 0.000 1.024 97 R CA 0.020 56.124 56.100 0.007 0.000 1.085 97 R CB 0.358 30.666 30.300 0.013 0.000 0.963 97 R HN 0.321 nan 8.270 nan 0.000 0.426 98 R N 3.205 123.709 120.500 0.007 0.000 2.513 98 R HA 0.238 4.578 4.340 0.000 0.000 0.301 98 R C -1.148 175.168 176.300 0.026 0.000 0.968 98 R CA -0.497 55.604 56.100 0.003 0.000 0.872 98 R CB 1.275 31.574 30.300 -0.003 0.000 1.177 98 R HN 0.624 nan 8.270 nan 0.000 0.444 99 E N 1.764 121.986 120.200 0.036 0.000 2.392 99 E HA 0.368 4.718 4.350 0.000 0.000 0.269 99 E C -0.790 175.862 176.600 0.087 0.000 0.924 99 E CA -0.713 55.748 56.400 0.102 0.000 0.784 99 E CB 2.396 32.199 29.700 0.171 0.000 1.292 99 E HN 0.768 nan 8.360 nan 0.000 0.447 100 T N -2.461 112.172 114.554 0.133 0.000 2.906 100 T HA 0.903 5.253 4.350 0.000 0.000 0.295 100 T C -0.749 174.052 174.700 0.170 0.000 1.075 100 T CA -0.823 61.338 62.100 0.102 0.000 1.005 100 T CB 1.994 70.880 68.868 0.029 0.000 1.136 100 T HN 0.575 nan 8.240 nan 0.000 0.498 101 A N 0.193 123.104 122.820 0.151 0.000 2.604 101 A HA 0.820 5.140 4.320 0.000 0.000 0.295 101 A C 0.871 178.546 177.584 0.151 0.000 1.067 101 A CA -0.407 51.731 52.037 0.169 0.000 0.683 101 A CB 0.918 20.025 19.000 0.178 0.000 1.281 101 A HN 1.330 nan 8.150 nan 0.000 0.407 102 G N 0.085 108.932 108.800 0.078 0.000 2.511 102 G HA2 0.290 4.250 3.960 0.000 0.000 0.217 102 G HA3 0.290 4.250 3.960 0.000 0.000 0.217 102 G C 0.574 175.541 174.900 0.111 0.000 1.133 102 G CA 0.498 45.588 45.100 -0.017 0.000 0.792 102 G HN 0.574 nan 8.290 nan 0.000 0.539 103 R N -0.930 119.690 120.500 0.199 0.000 2.740 103 R HA 0.648 4.988 4.340 0.000 0.000 0.273 103 R C -1.439 174.877 176.300 0.027 0.000 0.998 103 R CA -0.647 55.565 56.100 0.187 0.000 0.900 103 R CB 1.456 31.863 30.300 0.179 0.000 1.223 103 R HN 0.035 nan 8.270 nan 0.000 0.466 104 L N 2.158 123.304 121.223 -0.128 0.000 2.381 104 L HA 0.637 4.977 4.340 0.000 0.000 0.268 104 L C -0.301 176.587 176.870 0.030 0.000 0.997 104 L CA -0.816 53.926 54.840 -0.164 0.000 0.818 104 L CB 2.227 44.040 42.059 -0.409 0.000 1.310 104 L HN 0.391 nan 8.230 nan 0.000 0.416 105 I N 3.432 124.018 120.570 0.028 0.000 2.406 105 I HA 0.372 4.542 4.170 0.000 0.000 0.290 105 I C -0.673 175.472 176.117 0.047 0.000 0.999 105 I CA -0.537 60.813 61.300 0.084 0.000 1.124 105 I CB 1.931 39.955 38.000 0.041 0.000 1.289 105 I HN 0.349 nan 8.210 nan 0.000 0.441 106 L N 6.413 127.681 121.223 0.074 0.000 2.257 106 L HA 0.586 4.926 4.340 0.000 0.000 0.290 106 L C 0.486 177.395 176.870 0.065 0.000 1.044 106 L CA -0.194 54.697 54.840 0.085 0.000 0.810 106 L CB 1.281 43.396 42.059 0.094 0.000 1.193 106 L HN 0.747 nan 8.230 nan 0.000 0.425 107 A N 3.502 126.356 122.820 0.057 0.000 2.843 107 A HA 0.404 4.724 4.320 0.000 0.000 0.248 107 A C 0.634 178.243 177.584 0.042 0.000 0.904 107 A CA -0.367 51.696 52.037 0.042 0.000 1.091 107 A CB 0.194 19.209 19.000 0.025 0.000 1.208 107 A HN 0.752 nan 8.150 nan 0.000 0.476 108 M N 0.058 119.685 119.600 0.045 0.000 2.595 108 M HA 0.298 4.778 4.480 0.000 0.000 0.248 108 M C 1.364 177.683 176.300 0.031 0.000 1.119 108 M CA 1.401 56.725 55.300 0.039 0.000 1.079 108 M CB -0.182 32.433 32.600 0.025 0.000 1.472 108 M HN 0.952 nan 8.290 nan 0.000 0.501 109 G N 0.417 109.239 108.800 0.037 0.000 2.697 109 G HA2 -0.098 3.862 3.960 0.000 0.000 0.240 109 G HA3 -0.098 3.862 3.960 0.000 0.000 0.240 109 G C -0.431 174.485 174.900 0.028 0.000 1.346 109 G CA -0.390 44.739 45.100 0.048 0.000 0.887 109 G HN 0.877 nan 8.290 nan 0.000 0.569 110 V N -4.405 115.533 119.914 0.040 0.000 3.102 110 V HA 0.955 5.075 4.120 0.000 0.000 0.312 110 V C 0.159 176.276 176.094 0.038 0.000 1.135 110 V CA -0.052 62.260 62.300 0.021 0.000 1.022 110 V CB 1.831 33.664 31.823 0.016 0.000 1.056 110 V HN 1.425 nan 8.190 nan 0.000 0.436 111 T N 1.825 116.386 114.554 0.012 0.000 2.797 111 T HA 0.422 4.772 4.350 0.000 0.000 0.279 111 T C -0.825 173.855 174.700 -0.034 0.000 0.991 111 T CA -0.205 61.905 62.100 0.015 0.000 0.979 111 T CB 0.908 69.774 68.868 -0.003 0.000 0.943 111 T HN 0.834 nan 8.240 nan 0.000 0.444 112 D N 2.997 123.364 120.400 -0.056 0.000 2.317 112 D HA 0.111 4.751 4.640 0.000 0.000 0.252 112 D C 0.122 176.245 176.300 -0.295 0.000 1.174 112 D CA 0.057 53.947 54.000 -0.183 0.000 0.866 112 D CB 1.234 41.895 40.800 -0.232 0.000 1.127 112 D HN 0.542 nan 8.370 nan 0.000 0.467 113 E N 3.617 123.664 120.200 -0.255 0.000 2.133 113 E HA 0.322 4.672 4.350 0.000 0.000 0.274 113 E C -0.771 175.645 176.600 -0.307 0.000 0.930 113 E CA -0.587 55.663 56.400 -0.250 0.000 0.770 113 E CB 0.804 30.408 29.700 -0.159 0.000 1.104 113 E HN 0.355 nan 8.360 nan 0.000 0.403 114 L N 4.862 125.860 121.223 -0.374 0.000 2.352 114 L HA 0.505 4.845 4.340 0.000 0.000 0.269 114 L C -1.959 174.763 176.870 -0.247 0.000 1.034 114 L CA -2.385 52.212 54.840 -0.405 0.000 0.806 114 L CB 0.926 42.644 42.059 -0.568 0.000 1.244 114 L HN 0.520 nan 8.230 nan 0.000 0.447 115 P HA -0.019 nan 4.420 nan 0.000 0.265 115 P C -0.900 176.319 177.300 -0.135 0.000 1.187 115 P CA 0.077 63.099 63.100 -0.131 0.000 0.766 115 P CB 0.321 31.962 31.700 -0.098 0.000 0.820 116 E N 2.289 122.426 120.200 -0.106 0.000 1.892 116 E HA 0.215 4.565 4.350 0.000 0.000 0.271 116 E C -0.287 176.260 176.600 -0.089 0.000 1.146 116 E CA 0.013 56.354 56.400 -0.099 0.000 1.096 116 E CB -0.389 29.262 29.700 -0.081 0.000 1.155 116 E HN 0.364 nan 8.360 nan 0.000 0.458 117 I N 1.844 122.353 120.570 -0.102 0.000 2.439 117 I HA 0.304 4.474 4.170 0.000 0.000 0.285 117 I C 0.318 176.375 176.117 -0.100 0.000 1.021 117 I CA -1.042 60.200 61.300 -0.097 0.000 1.091 117 I CB 1.665 39.601 38.000 -0.107 0.000 1.242 117 I HN 0.279 nan 8.210 nan 0.000 0.439 118 A N 4.264 127.033 122.820 -0.085 0.000 2.587 118 A HA 0.378 4.698 4.320 0.000 0.000 0.233 118 A C 1.406 178.937 177.584 -0.088 0.000 1.049 118 A CA 1.101 53.091 52.037 -0.079 0.000 0.754 118 A CB -0.291 18.671 19.000 -0.064 0.000 0.977 118 A HN 1.356 nan 8.150 nan 0.000 0.509 119 G N 0.916 109.664 108.800 -0.087 0.000 2.267 119 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 119 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 119 G C 0.945 175.778 174.900 -0.112 0.000 0.998 119 G CA 0.778 45.823 45.100 -0.092 0.000 0.620 119 G HN 1.273 nan 8.290 nan 0.000 0.529 120 L N 0.123 121.272 121.223 -0.123 0.000 2.068 120 L HA 0.277 4.617 4.340 0.000 0.000 0.204 120 L C 2.792 179.579 176.870 -0.138 0.000 1.076 120 L CA 1.998 56.756 54.840 -0.136 0.000 0.753 120 L CB -0.358 41.614 42.059 -0.144 0.000 0.910 120 L HN 0.329 nan 8.230 nan 0.000 0.439 121 R N 0.029 120.431 120.500 -0.164 0.000 2.119 121 R HA -0.259 4.081 4.340 0.000 0.000 0.246 121 R C 1.917 178.143 176.300 -0.123 0.000 1.146 121 R CA 2.178 58.163 56.100 -0.192 0.000 0.962 121 R CB -0.107 30.083 30.300 -0.184 0.000 0.863 121 R HN 0.371 nan 8.270 nan 0.000 0.442 122 E N -0.296 119.846 120.200 -0.096 0.000 2.265 122 E HA -0.136 4.214 4.350 0.000 0.000 0.196 122 E C 1.379 177.937 176.600 -0.071 0.000 0.996 122 E CA 1.123 57.483 56.400 -0.066 0.000 0.832 122 E CB 0.067 29.731 29.700 -0.060 0.000 0.756 122 E HN 0.353 nan 8.360 nan 0.000 0.491 123 R N -0.831 119.606 120.500 -0.105 0.000 2.432 123 R HA 0.115 4.455 4.340 0.000 0.000 0.260 123 R C -0.147 176.033 176.300 -0.200 0.000 0.935 123 R CA -0.362 55.635 56.100 -0.173 0.000 1.080 123 R CB 0.300 30.454 30.300 -0.243 0.000 1.155 123 R HN 0.183 nan 8.270 nan 0.000 0.531 124 W N 1.725 122.810 121.300 -0.358 0.000 2.469 124 W HA 0.072 4.732 4.660 0.000 0.000 0.321 124 W C 0.330 176.650 176.519 -0.332 0.000 1.415 124 W CA 1.446 58.541 57.345 -0.417 0.000 1.308 124 W CB 0.527 29.697 29.460 -0.484 0.000 1.368 124 W HN 0.491 nan 8.180 nan 0.000 0.546 125 G N 2.523 110.835 108.800 -0.812 0.000 2.213 125 G HA2 -0.358 3.602 3.960 0.000 0.000 0.236 125 G HA3 -0.358 3.602 3.960 0.000 0.000 0.236 125 G C 0.758 175.504 174.900 -0.257 0.000 0.991 125 G CA 0.605 45.394 45.100 -0.519 0.000 0.629 125 G HN 0.867 nan 8.290 nan 0.000 0.517 126 S N -1.635 113.843 115.700 -0.371 0.000 2.619 126 S HA 0.706 5.176 4.470 0.000 0.000 0.238 126 S C 1.751 176.226 174.600 -0.209 0.000 1.068 126 S CA 1.203 59.330 58.200 -0.123 0.000 0.926 126 S CB 0.614 63.795 63.200 -0.031 0.000 0.864 126 S HN 1.736 nan 8.310 nan 0.000 0.493 127 A N 0.495 122.929 122.820 -0.643 0.000 2.425 127 A HA 0.680 5.000 4.320 0.000 0.000 0.201 127 A C 0.022 177.069 177.584 -0.894 0.000 1.431 127 A CA 0.108 51.758 52.037 -0.645 0.000 1.066 127 A CB 0.801 19.307 19.000 -0.824 0.000 1.318 127 A HN 0.324 nan 8.150 nan 0.000 0.534 128 V N 1.393 120.646 119.914 -1.102 0.000 2.448 128 V HA 0.700 4.820 4.120 0.000 0.000 0.295 128 V C -0.966 174.420 176.094 -1.181 0.000 1.025 128 V CA -0.400 61.413 62.300 -0.811 0.000 0.859 128 V CB 0.915 32.580 31.823 -0.263 0.000 0.988 128 V HN 0.302 nan 8.190 nan 0.000 0.431 129 F N 2.420 122.086 119.950 -0.474 0.000 2.691 129 F HA 0.568 5.095 4.527 0.000 0.000 0.334 129 F C 0.945 176.689 175.800 -0.092 0.000 1.107 129 F CA -0.767 56.902 58.000 -0.551 0.000 0.991 129 F CB 1.333 39.897 39.000 -0.727 0.000 1.400 129 F HN 0.666 nan 8.300 nan 0.000 0.503 130 H N -1.169 118.019 119.070 0.198 0.000 3.255 130 H HA 0.252 4.808 4.556 0.000 0.000 0.256 130 H C -0.414 175.148 175.328 0.390 0.000 1.049 130 H CA -0.006 56.262 56.048 0.367 0.000 1.202 130 H CB 0.339 30.340 29.762 0.397 0.000 1.497 130 H HN 0.443 nan 8.280 nan 0.000 0.503 131 C N 4.446 123.638 119.300 -0.179 0.000 2.356 131 C HA 0.413 4.873 4.460 0.000 0.000 0.324 131 C C -1.570 173.333 174.990 -0.144 0.000 1.167 131 C CA -1.820 57.011 59.018 -0.312 0.000 1.420 131 C CB 1.219 28.569 27.740 -0.649 0.000 2.036 131 C HN 0.148 nan 8.230 nan 0.000 0.435 132 P HA -0.091 nan 4.420 nan 0.000 0.220 132 P C 0.769 177.479 177.300 -0.984 0.000 1.148 132 P CA 1.531 63.933 63.100 -1.163 0.000 0.803 132 P CB -0.005 30.502 31.700 -1.989 0.000 0.782 133 Y N -0.683 119.407 120.300 -0.351 0.000 2.263 133 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 133 Y C 2.762 178.573 175.900 -0.149 0.000 1.130 133 Y CA 0.736 58.793 58.100 -0.071 0.000 1.179 133 Y CB -1.558 36.919 38.460 0.028 0.000 0.998 133 Y HN 0.010 nan 8.280 nan 0.000 0.532 134 C N -1.226 118.005 119.300 -0.116 0.000 2.446 134 C HA -0.160 4.300 4.460 0.000 0.000 0.277 134 C C 1.542 176.065 174.990 -0.779 0.000 1.275 134 C CA 1.549 60.336 59.018 -0.385 0.000 1.727 134 C CB -1.091 26.427 27.740 -0.369 0.000 2.010 134 C HN 0.618 nan 8.230 nan 0.000 0.486 135 H N -1.790 117.155 119.070 -0.209 0.000 3.367 135 H HA 0.218 4.774 4.556 0.000 0.000 0.257 135 H C 1.928 177.048 175.328 -0.348 0.000 1.201 135 H CA 0.515 56.311 56.048 -0.419 0.000 1.102 135 H CB -0.149 28.988 29.762 -1.041 0.000 1.656 135 H HN 0.347 nan 8.280 nan 0.000 0.662 136 G N 0.376 109.037 108.800 -0.232 0.000 2.421 136 G HA2 -0.349 3.611 3.960 0.000 0.000 0.216 136 G HA3 -0.349 3.611 3.960 0.000 0.000 0.216 136 G C 1.375 176.340 174.900 0.108 0.000 1.171 136 G CA 0.844 45.748 45.100 -0.328 0.000 0.775 136 G HN 0.423 nan 8.290 nan 0.000 0.543 137 Y N 1.590 121.955 120.300 0.107 0.000 2.181 137 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 137 Y C 2.526 178.459 175.900 0.056 0.000 1.146 137 Y CA 2.009 60.216 58.100 0.178 0.000 1.164 137 Y CB 0.094 38.587 38.460 0.053 0.000 0.982 137 Y HN 0.242 nan 8.280 nan 0.000 0.515 138 E N 0.197 120.461 120.200 0.107 0.000 2.511 138 E HA -0.014 4.336 4.350 0.000 0.000 0.196 138 E C 1.566 178.182 176.600 0.026 0.000 1.066 138 E CA 0.428 56.856 56.400 0.047 0.000 0.871 138 E CB -0.330 29.417 29.700 0.079 0.000 0.863 138 E HN 0.534 nan 8.360 nan 0.000 0.520 139 L N 0.057 121.308 121.223 0.046 0.000 2.610 139 L HA 0.002 4.342 4.340 0.000 0.000 0.232 139 L C 0.173 177.057 176.870 0.023 0.000 1.149 139 L CA 0.126 55.012 54.840 0.077 0.000 0.872 139 L CB -0.307 41.845 42.059 0.154 0.000 0.992 139 L HN 0.080 nan 8.230 nan 0.000 0.447 140 D N 0.803 121.162 120.400 -0.069 0.000 2.772 140 D HA -0.265 4.375 4.640 0.000 0.000 0.233 140 D C 0.499 176.755 176.300 -0.073 0.000 1.143 140 D CA 0.707 54.636 54.000 -0.118 0.000 0.700 140 D CB -0.625 40.137 40.800 -0.063 0.000 1.076 140 D HN 0.503 nan 8.370 nan 0.000 0.430 141 Q N -3.405 116.370 119.800 -0.042 0.000 2.481 141 Q HA -0.226 4.114 4.340 0.000 0.000 0.258 141 Q C 0.905 176.920 176.000 0.026 0.000 0.961 141 Q CA 0.848 56.648 55.803 -0.006 0.000 1.121 141 Q CB -1.596 27.112 28.738 -0.049 0.000 1.503 141 Q HN 0.618 nan 8.270 nan 0.000 0.544 142 G N 0.669 109.498 108.800 0.048 0.000 2.525 142 G HA2 0.307 4.267 3.960 0.000 0.000 0.276 142 G HA3 0.307 4.267 3.960 0.000 0.000 0.276 142 G C -0.239 174.718 174.900 0.095 0.000 1.388 142 G CA -0.623 44.515 45.100 0.064 0.000 1.050 142 G HN 0.052 nan 8.290 nan 0.000 0.520 143 K N -0.627 119.837 120.400 0.105 0.000 2.249 143 K HA 0.460 4.780 4.320 0.000 0.000 0.280 143 K C -0.522 176.183 176.600 0.175 0.000 1.033 143 K CA 0.172 56.535 56.287 0.126 0.000 0.946 143 K CB 1.354 33.923 32.500 0.116 0.000 1.005 143 K HN 0.207 nan 8.250 nan 0.000 0.469 144 I N 1.465 122.155 120.570 0.200 0.000 2.498 144 I HA 0.323 4.494 4.170 0.000 0.000 0.290 144 I C 0.195 176.494 176.117 0.303 0.000 1.032 144 I CA -0.765 60.699 61.300 0.272 0.000 1.073 144 I CB 2.238 40.402 38.000 0.273 0.000 1.251 144 I HN 0.659 nan 8.210 nan 0.000 0.426 145 G N 4.810 113.836 108.800 0.376 0.000 2.400 145 G HA2 0.659 4.619 3.960 0.000 0.000 0.333 145 G HA3 0.659 4.619 3.960 0.000 0.000 0.333 145 G C -1.105 174.089 174.900 0.489 0.000 1.143 145 G CA -0.385 45.017 45.100 0.503 0.000 0.914 145 G HN 0.326 nan 8.290 nan 0.000 0.480 146 V N 2.322 122.559 119.914 0.539 0.000 2.531 146 V HA 0.416 4.536 4.120 0.000 0.000 0.301 146 V C -0.243 176.201 176.094 0.584 0.000 1.034 146 V CA -0.583 62.024 62.300 0.511 0.000 0.865 146 V CB 1.575 33.665 31.823 0.445 0.000 0.995 146 V HN 0.629 nan 8.190 nan 0.000 0.424 147 I N 3.819 124.631 120.570 0.404 0.000 2.339 147 I HA 0.580 4.750 4.170 0.000 0.000 0.290 147 I C 0.740 177.007 176.117 0.251 0.000 0.994 147 I CA -0.537 60.933 61.300 0.284 0.000 1.191 147 I CB 1.737 39.803 38.000 0.110 0.000 1.343 147 I HN 0.725 nan 8.210 nan 0.000 0.458 148 A N 4.881 127.825 122.820 0.207 0.000 2.451 148 A HA 0.530 4.850 4.320 0.000 0.000 0.266 148 A C 0.795 178.450 177.584 0.119 0.000 1.119 148 A CA 0.249 52.423 52.037 0.228 0.000 0.786 148 A CB 0.348 19.428 19.000 0.133 0.000 1.061 148 A HN 0.947 nan 8.150 nan 0.000 0.503 149 A N 2.172 125.059 122.820 0.112 0.000 2.390 149 A HA 0.547 4.867 4.320 0.000 0.000 0.225 149 A C 0.804 178.420 177.584 0.053 0.000 1.232 149 A CA 0.868 52.935 52.037 0.050 0.000 0.964 149 A CB -0.043 18.968 19.000 0.018 0.000 1.064 149 A HN 1.819 nan 8.150 nan 0.000 0.525 150 S N -1.657 114.098 115.700 0.091 0.000 2.596 150 S HA 0.565 5.035 4.470 0.000 0.000 0.270 150 S C -2.719 171.956 174.600 0.124 0.000 1.155 150 S CA -0.575 57.678 58.200 0.088 0.000 0.827 150 S CB 1.464 64.713 63.200 0.082 0.000 1.130 150 S HN -0.085 nan 8.310 nan 0.000 0.467 151 P HA 0.068 nan 4.420 nan 0.000 0.230 151 P C 0.813 178.186 177.300 0.122 0.000 1.158 151 P CA 0.717 63.877 63.100 0.099 0.000 0.769 151 P CB -0.031 31.708 31.700 0.065 0.000 0.807 152 M N -1.000 118.700 119.600 0.168 0.000 2.505 152 M HA 0.189 4.670 4.480 0.000 0.000 0.230 152 M C 1.801 178.298 176.300 0.328 0.000 1.153 152 M CA -0.433 54.984 55.300 0.195 0.000 0.997 152 M CB -1.056 31.664 32.600 0.199 0.000 1.606 152 M HN -0.103 nan 8.290 nan 0.000 0.481 153 A N 1.062 124.069 122.820 0.313 0.000 1.903 153 A HA -0.203 4.117 4.320 0.000 0.000 0.219 153 A C 1.999 179.655 177.584 0.120 0.000 1.191 153 A CA 1.790 54.043 52.037 0.359 0.000 0.638 153 A CB -0.629 18.650 19.000 0.465 0.000 0.823 153 A HN 0.399 nan 8.150 nan 0.000 0.451 154 I N -0.838 119.755 120.570 0.037 0.000 2.264 154 I HA -0.266 3.904 4.170 0.000 0.000 0.248 154 I C 2.456 178.454 176.117 -0.199 0.000 1.111 154 I CA 1.818 62.985 61.300 -0.222 0.000 1.382 154 I CB -0.639 37.314 38.000 -0.079 0.000 1.060 154 I HN 0.541 nan 8.210 nan 0.000 0.418 155 H N 0.214 119.190 119.070 -0.157 0.000 2.357 155 H HA -0.158 4.398 4.556 0.000 0.000 0.301 155 H C 2.316 177.483 175.328 -0.268 0.000 1.082 155 H CA 2.143 58.064 56.048 -0.212 0.000 1.342 155 H CB -0.031 29.587 29.762 -0.240 0.000 1.389 155 H HN 0.444 nan 8.280 nan 0.000 0.511 156 H N -0.014 119.089 119.070 0.056 0.000 2.353 156 H HA 0.008 4.564 4.556 0.000 0.000 0.300 156 H C 2.428 177.668 175.328 -0.146 0.000 1.090 156 H CA 1.376 57.417 56.048 -0.011 0.000 1.327 156 H CB -0.129 29.675 29.762 0.070 0.000 1.383 156 H HN 0.448 nan 8.280 nan 0.000 0.508 157 A N 0.874 123.583 122.820 -0.185 0.000 1.940 157 A HA -0.135 4.185 4.320 0.000 0.000 0.219 157 A C 2.192 179.626 177.584 -0.250 0.000 1.176 157 A CA 1.361 53.183 52.037 -0.360 0.000 0.631 157 A CB -0.714 17.600 19.000 -1.145 0.000 0.814 157 A HN 0.366 nan 8.150 nan 0.000 0.446 158 L N -1.445 119.616 121.223 -0.269 0.000 2.313 158 L HA -0.056 4.284 4.340 0.000 0.000 0.214 158 L C 2.683 179.446 176.870 -0.178 0.000 1.119 158 L CA 0.655 55.363 54.840 -0.221 0.000 0.809 158 L CB -0.346 41.556 42.059 -0.260 0.000 0.933 158 L HN 0.430 nan 8.230 nan 0.000 0.449 159 M N -0.980 118.516 119.600 -0.173 0.000 2.236 159 M HA -0.132 4.348 4.480 0.000 0.000 0.266 159 M C 2.037 178.380 176.300 0.072 0.000 1.070 159 M CA 1.159 56.422 55.300 -0.061 0.000 1.137 159 M CB -0.028 32.539 32.600 -0.056 0.000 1.378 159 M HN 0.189 nan 8.290 nan 0.000 0.426 160 L N 0.169 121.393 121.223 0.002 0.000 2.265 160 L HA -0.101 4.239 4.340 0.000 0.000 0.215 160 L C -0.673 176.282 176.870 0.142 0.000 1.117 160 L CA 1.748 56.621 54.840 0.054 0.000 0.782 160 L CB -2.385 39.624 42.059 -0.083 0.000 0.914 160 L HN 0.105 nan 8.230 nan 0.000 0.441 161 P HA -0.097 nan 4.420 nan 0.000 0.228 161 P C 0.822 178.116 177.300 -0.010 0.000 1.151 161 P CA 0.896 64.013 63.100 0.028 0.000 0.770 161 P CB 0.068 31.759 31.700 -0.015 0.000 0.786 162 D N -2.438 117.926 120.400 -0.059 0.000 2.371 162 D HA -0.086 4.554 4.640 0.000 0.000 0.221 162 D C 1.275 177.307 176.300 -0.447 0.000 0.986 162 D CA 0.717 54.519 54.000 -0.331 0.000 0.899 162 D CB -0.337 40.095 40.800 -0.613 0.000 0.902 162 D HN 0.342 nan 8.370 nan 0.000 0.530 163 W N 0.406 121.639 121.300 -0.112 0.000 2.993 163 W HA 0.396 5.056 4.660 0.000 0.000 0.290 163 W C 0.847 177.329 176.519 -0.062 0.000 1.203 163 W CA 0.241 57.529 57.345 -0.095 0.000 1.582 163 W CB 1.047 30.433 29.460 -0.123 0.000 1.033 163 W HN -0.133 nan 8.180 nan 0.000 0.594 164 G N 0.385 109.279 108.800 0.156 0.000 2.322 164 G HA2 0.055 4.015 3.960 0.000 0.000 0.295 164 G HA3 0.055 4.015 3.960 0.000 0.000 0.295 164 G C -1.526 173.422 174.900 0.080 0.000 1.369 164 G CA -0.956 44.201 45.100 0.095 0.000 0.821 164 G HN -0.156 nan 8.290 nan 0.000 0.536 165 E N 0.202 120.441 120.200 0.065 0.000 2.351 165 E HA 0.373 4.723 4.350 0.000 0.000 0.266 165 E C -0.300 176.348 176.600 0.080 0.000 1.031 165 E CA 0.503 56.936 56.400 0.056 0.000 0.911 165 E CB 0.575 30.302 29.700 0.046 0.000 0.986 165 E HN 0.291 nan 8.360 nan 0.000 0.446 166 T N 2.954 117.550 114.554 0.069 0.000 2.823 166 T HA 0.326 4.676 4.350 0.000 0.000 0.279 166 T C -0.442 174.299 174.700 0.068 0.000 0.998 166 T CA -0.566 61.588 62.100 0.090 0.000 0.994 166 T CB 1.573 70.483 68.868 0.071 0.000 0.960 166 T HN 0.274 nan 8.240 nan 0.000 0.448 167 T N 3.172 117.773 114.554 0.078 0.000 2.829 167 T HA 0.564 4.914 4.350 0.000 0.000 0.280 167 T C -1.272 173.397 174.700 -0.052 0.000 0.999 167 T CA -0.502 61.560 62.100 -0.063 0.000 0.983 167 T CB 0.822 69.572 68.868 -0.197 0.000 0.968 167 T HN 0.417 nan 8.240 nan 0.000 0.446 168 F N 3.749 123.512 119.950 -0.312 0.000 2.402 168 F HA 0.624 5.151 4.527 0.000 0.000 0.355 168 F C -1.643 173.972 175.800 -0.309 0.000 1.123 168 F CA -2.286 55.609 58.000 -0.175 0.000 1.021 168 F CB 0.336 39.310 39.000 -0.044 0.000 1.160 168 F HN 0.443 nan 8.300 nan 0.000 0.451 169 F N 4.768 124.582 119.950 -0.226 0.000 2.350 169 F HA 0.212 4.739 4.527 0.000 0.000 0.365 169 F C 1.626 177.080 175.800 -0.577 0.000 1.122 169 F CA -0.342 57.480 58.000 -0.297 0.000 1.139 169 F CB 1.118 40.060 39.000 -0.098 0.000 1.220 169 F HN 0.585 nan 8.300 nan 0.000 0.499 170 T N -1.486 112.746 114.554 -0.537 0.000 2.951 170 T HA -0.148 4.202 4.350 0.000 0.000 0.268 170 T C 1.250 175.859 174.700 -0.152 0.000 1.073 170 T CA 0.889 62.721 62.100 -0.448 0.000 1.134 170 T CB -0.422 68.257 68.868 -0.315 0.000 0.884 170 T HN 0.530 nan 8.240 nan 0.000 0.479 171 N N 1.368 120.026 118.700 -0.069 0.000 2.708 171 N HA -0.184 4.556 4.740 0.000 0.000 0.251 171 N C 0.948 176.444 175.510 -0.023 0.000 1.017 171 N CA 1.337 54.375 53.050 -0.020 0.000 0.742 171 N CB -1.626 36.856 38.487 -0.008 0.000 0.943 171 N HN 1.074 nan 8.380 nan 0.000 0.539 172 G N -1.484 107.300 108.800 -0.026 0.000 2.166 172 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 172 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 172 G C 0.879 175.775 174.900 -0.007 0.000 0.986 172 G CA 0.470 45.562 45.100 -0.014 0.000 0.683 172 G HN 0.429 nan 8.290 nan 0.000 0.527 173 I N -0.647 119.919 120.570 -0.008 0.000 2.867 173 I HA 0.262 4.432 4.170 0.000 0.000 0.265 173 I C 1.128 177.260 176.117 0.026 0.000 1.162 173 I CA 0.444 61.752 61.300 0.013 0.000 1.471 173 I CB -0.059 37.958 38.000 0.029 0.000 1.123 173 I HN 0.068 nan 8.210 nan 0.000 0.440 174 V N 0.893 120.817 119.914 0.017 0.000 2.851 174 V HA 0.319 4.439 4.120 0.000 0.000 0.307 174 V C -1.117 174.987 176.094 0.016 0.000 1.129 174 V CA -0.866 61.457 62.300 0.039 0.000 0.932 174 V CB 2.542 34.427 31.823 0.104 0.000 1.024 174 V HN 0.147 nan 8.190 nan 0.000 0.426 175 E N 4.859 125.070 120.200 0.019 0.000 2.141 175 E HA 0.547 4.897 4.350 0.000 0.000 0.259 175 E C -2.665 173.922 176.600 -0.022 0.000 0.883 175 E CA -1.640 54.768 56.400 0.014 0.000 0.744 175 E CB 1.365 31.083 29.700 0.030 0.000 1.150 175 E HN 0.487 nan 8.360 nan 0.000 0.420 176 P HA 0.036 nan 4.420 nan 0.000 0.272 176 P C -0.491 176.646 177.300 -0.272 0.000 1.230 176 P CA -0.439 62.528 63.100 -0.220 0.000 0.788 176 P CB 0.619 32.090 31.700 -0.382 0.000 0.949 177 D N -0.155 120.146 120.400 -0.165 0.000 2.425 177 D HA 0.272 4.912 4.640 0.000 0.000 0.274 177 D C 1.094 177.386 176.300 -0.014 0.000 1.242 177 D CA -0.468 53.503 54.000 -0.048 0.000 1.060 177 D CB -0.399 40.393 40.800 -0.014 0.000 1.112 177 D HN 0.259 nan 8.370 nan 0.000 0.561 178 A N -0.707 122.168 122.820 0.093 0.000 2.016 178 A HA -0.090 4.231 4.320 0.000 0.000 0.217 178 A C 1.568 179.211 177.584 0.098 0.000 1.162 178 A CA 1.134 53.264 52.037 0.154 0.000 0.662 178 A CB -0.608 18.457 19.000 0.108 0.000 0.812 178 A HN 0.493 nan 8.150 nan 0.000 0.450 179 D N -0.008 120.420 120.400 0.045 0.000 2.117 179 D HA -0.151 4.489 4.640 0.000 0.000 0.198 179 D C 2.073 178.384 176.300 0.019 0.000 0.982 179 D CA 1.457 55.475 54.000 0.029 0.000 0.828 179 D CB -0.407 40.401 40.800 0.014 0.000 0.967 179 D HN 0.596 nan 8.370 nan 0.000 0.464 180 Q N -0.615 119.174 119.800 -0.018 0.000 2.123 180 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 180 Q C 2.065 178.054 176.000 -0.019 0.000 0.966 180 Q CA 0.744 56.518 55.803 -0.048 0.000 0.845 180 Q CB 0.049 28.729 28.738 -0.097 0.000 0.907 180 Q HN 0.413 nan 8.270 nan 0.000 0.439 181 H N 0.072 119.163 119.070 0.036 0.000 2.321 181 H HA -0.057 4.499 4.556 0.000 0.000 0.300 181 H C 2.047 177.387 175.328 0.020 0.000 1.087 181 H CA 1.562 57.632 56.048 0.036 0.000 1.319 181 H CB -0.271 29.510 29.762 0.031 0.000 1.379 181 H HN 0.324 nan 8.280 nan 0.000 0.501 182 A N 0.940 123.851 122.820 0.152 0.000 1.933 182 A HA -0.133 4.188 4.320 0.000 0.000 0.218 182 A C 2.506 180.118 177.584 0.046 0.000 1.175 182 A CA 1.162 53.245 52.037 0.076 0.000 0.628 182 A CB -0.651 18.381 19.000 0.054 0.000 0.814 182 A HN 0.211 nan 8.150 nan 0.000 0.444 183 L N -0.294 120.949 121.223 0.034 0.000 1.976 183 L HA -0.101 4.239 4.340 0.000 0.000 0.209 183 L C 2.510 179.380 176.870 -0.001 0.000 1.071 183 L CA 1.669 56.511 54.840 0.003 0.000 0.746 183 L CB -1.123 40.927 42.059 -0.014 0.000 0.890 183 L HN 0.417 nan 8.230 nan 0.000 0.432 184 L N -0.951 120.280 121.223 0.014 0.000 2.043 184 L HA -0.266 4.074 4.340 0.000 0.000 0.212 184 L C 2.550 179.438 176.870 0.030 0.000 1.075 184 L CA 1.441 56.291 54.840 0.017 0.000 0.752 184 L CB -0.743 41.361 42.059 0.075 0.000 0.891 184 L HN 0.342 nan 8.230 nan 0.000 0.432 185 A N -0.400 122.449 122.820 0.049 0.000 1.897 185 A HA -0.075 4.245 4.320 0.000 0.000 0.215 185 A C 2.518 180.109 177.584 0.011 0.000 1.181 185 A CA 1.356 53.411 52.037 0.031 0.000 0.620 185 A CB -0.675 18.344 19.000 0.032 0.000 0.821 185 A HN 0.386 nan 8.150 nan 0.000 0.443 186 A N -0.523 122.301 122.820 0.007 0.000 1.978 186 A HA -0.174 4.146 4.320 0.000 0.000 0.220 186 A C 2.186 179.762 177.584 -0.015 0.000 1.170 186 A CA 1.435 53.468 52.037 -0.005 0.000 0.636 186 A CB -0.446 18.550 19.000 -0.007 0.000 0.810 186 A HN 0.406 nan 8.150 nan 0.000 0.448 187 R N -1.499 118.989 120.500 -0.019 0.000 2.236 187 R HA 0.026 4.366 4.340 0.000 0.000 0.208 187 R C 1.294 177.581 176.300 -0.020 0.000 1.036 187 R CA 0.833 56.916 56.100 -0.029 0.000 1.001 187 R CB -0.420 29.853 30.300 -0.045 0.000 0.896 187 R HN 0.842 nan 8.270 nan 0.000 0.464 188 G N 0.966 109.761 108.800 -0.009 0.000 2.149 188 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 188 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 188 G C -0.060 174.843 174.900 0.004 0.000 1.018 188 G CA 0.140 45.239 45.100 -0.003 0.000 0.728 188 G HN 0.139 nan 8.290 nan 0.000 0.508 189 V N 1.311 121.230 119.914 0.009 0.000 2.465 189 V HA 0.545 4.666 4.120 0.000 0.000 0.279 189 V C 0.954 177.070 176.094 0.037 0.000 1.045 189 V CA -0.817 61.496 62.300 0.022 0.000 0.938 189 V CB 1.654 33.484 31.823 0.012 0.000 0.986 189 V HN 0.421 nan 8.190 nan 0.000 0.467 190 R N 3.591 124.106 120.500 0.025 0.000 2.312 190 R HA 0.541 4.881 4.340 0.000 0.000 0.311 190 R C -1.294 175.003 176.300 -0.006 0.000 1.004 190 R CA -0.286 55.817 56.100 0.004 0.000 0.902 190 R CB 1.596 31.883 30.300 -0.022 0.000 1.073 190 R HN 0.524 nan 8.270 nan 0.000 0.457 191 V N 3.646 123.570 119.914 0.017 0.000 2.472 191 V HA 0.270 4.390 4.120 0.000 0.000 0.290 191 V C -0.161 175.877 176.094 -0.093 0.000 1.037 191 V CA -0.619 61.693 62.300 0.019 0.000 0.908 191 V CB 1.569 33.480 31.823 0.147 0.000 0.985 191 V HN 0.710 nan 8.190 nan 0.000 0.454 192 E N 2.365 122.436 120.200 -0.215 0.000 2.224 192 E HA 0.498 4.848 4.350 0.000 0.000 0.265 192 E C 0.312 176.844 176.600 -0.113 0.000 0.878 192 E CA -0.158 56.136 56.400 -0.177 0.000 0.759 192 E CB 2.059 31.580 29.700 -0.299 0.000 1.164 192 E HN 0.716 nan 8.360 nan 0.000 0.414 193 T N -0.279 114.252 114.554 -0.038 0.000 2.985 193 T HA 0.176 4.526 4.350 0.000 0.000 0.254 193 T C 0.544 175.248 174.700 0.007 0.000 1.021 193 T CA -0.107 61.978 62.100 -0.024 0.000 0.957 193 T CB -0.039 68.825 68.868 -0.006 0.000 1.047 193 T HN 0.356 nan 8.240 nan 0.000 0.511 194 T N 3.525 118.097 114.554 0.029 0.000 2.930 194 T HA 0.279 4.629 4.350 0.000 0.000 0.306 194 T C 0.396 175.124 174.700 0.046 0.000 1.045 194 T CA -0.272 61.850 62.100 0.036 0.000 1.134 194 T CB 0.599 69.494 68.868 0.045 0.000 0.961 194 T HN 0.318 nan 8.240 nan 0.000 0.545 195 R N 1.691 122.205 120.500 0.023 0.000 2.594 195 R HA 0.277 4.617 4.340 0.000 0.000 0.272 195 R C 0.195 176.499 176.300 0.007 0.000 1.074 195 R CA -0.339 55.768 56.100 0.012 0.000 1.105 195 R CB 0.346 30.645 30.300 -0.003 0.000 1.008 195 R HN 0.571 nan 8.270 nan 0.000 0.472 196 I N 2.922 123.482 120.570 -0.017 0.000 2.452 196 I HA 0.003 4.173 4.170 0.000 0.000 0.287 196 I C 1.775 177.856 176.117 -0.060 0.000 1.079 196 I CA 0.246 61.508 61.300 -0.063 0.000 1.387 196 I CB 0.944 38.871 38.000 -0.122 0.000 1.404 196 I HN 0.643 nan 8.210 nan 0.000 0.522 197 R N 5.921 126.387 120.500 -0.057 0.000 2.066 197 R HA 0.042 4.382 4.340 0.000 0.000 0.224 197 R C 0.149 176.410 176.300 -0.064 0.000 1.122 197 R CA 0.959 57.029 56.100 -0.050 0.000 0.974 197 R CB 0.471 30.748 30.300 -0.037 0.000 0.871 197 R HN 0.846 nan 8.270 nan 0.000 0.435 198 E N -0.500 119.652 120.200 -0.080 0.000 2.422 198 E HA 0.173 4.523 4.350 0.000 0.000 0.280 198 E C -1.261 175.270 176.600 -0.115 0.000 1.091 198 E CA -0.884 55.462 56.400 -0.090 0.000 0.849 198 E CB 0.863 30.521 29.700 -0.070 0.000 1.353 198 E HN -0.108 nan 8.360 nan 0.000 0.449 199 I N 1.231 121.729 120.570 -0.120 0.000 2.315 199 I HA 0.628 4.798 4.170 0.000 0.000 0.291 199 I C 0.155 176.209 176.117 -0.104 0.000 1.006 199 I CA -0.276 60.943 61.300 -0.134 0.000 1.265 199 I CB 0.264 38.173 38.000 -0.152 0.000 1.387 199 I HN 0.754 nan 8.210 nan 0.000 0.475 200 A N 4.006 126.773 122.820 -0.088 0.000 2.437 200 A HA 0.940 5.260 4.320 0.000 0.000 0.288 200 A C 0.446 178.004 177.584 -0.044 0.000 1.201 200 A CA -0.044 51.957 52.037 -0.060 0.000 0.795 200 A CB 1.083 20.058 19.000 -0.041 0.000 1.359 200 A HN 1.092 nan 8.150 nan 0.000 0.435 201 G N -0.325 108.463 108.800 -0.019 0.000 2.574 201 G HA2 -0.331 3.629 3.960 0.000 0.000 0.286 201 G HA3 -0.331 3.629 3.960 0.000 0.000 0.286 201 G C 0.803 175.718 174.900 0.025 0.000 1.212 201 G CA 1.745 46.855 45.100 0.016 0.000 0.979 201 G HN 1.998 nan 8.290 nan 0.000 0.557 202 H N 0.485 119.547 119.070 -0.013 0.000 2.260 202 H HA 0.443 4.999 4.556 0.000 0.000 0.304 202 H C 2.033 177.341 175.328 -0.034 0.000 1.059 202 H CA 3.171 59.210 56.048 -0.015 0.000 1.305 202 H CB -0.237 29.528 29.762 0.004 0.000 1.388 202 H HN 1.250 nan 8.280 nan 0.000 0.496 203 A N 0.659 123.440 122.820 -0.065 0.000 3.045 203 A HA 0.255 4.575 4.320 0.000 0.000 0.244 203 A C -1.106 176.459 177.584 -0.032 0.000 0.917 203 A CA -0.567 51.400 52.037 -0.117 0.000 1.075 203 A CB 0.116 19.084 19.000 -0.054 0.000 1.202 203 A HN 0.337 nan 8.150 nan 0.000 0.486 204 D N 0.489 120.869 120.400 -0.033 0.000 2.225 204 D HA 0.384 5.025 4.640 0.000 0.000 0.248 204 D C -0.210 176.038 176.300 -0.088 0.000 1.096 204 D CA 0.110 54.096 54.000 -0.022 0.000 0.863 204 D CB 2.094 42.894 40.800 -0.000 0.000 1.156 204 D HN 0.053 nan 8.370 nan 0.000 0.450 205 V N 2.970 122.813 119.914 -0.117 0.000 2.348 205 V HA 0.131 4.251 4.120 0.000 0.000 0.270 205 V C 0.246 176.272 176.094 -0.113 0.000 1.037 205 V CA -0.705 61.455 62.300 -0.233 0.000 0.872 205 V CB 1.425 32.885 31.823 -0.605 0.000 1.002 205 V HN 0.252 nan 8.190 nan 0.000 0.464 206 V N 7.423 127.279 119.914 -0.097 0.000 2.368 206 V HA 0.317 4.437 4.120 0.000 0.000 0.266 206 V C 0.321 176.387 176.094 -0.046 0.000 1.045 206 V CA -0.246 62.025 62.300 -0.049 0.000 0.899 206 V CB 0.892 32.691 31.823 -0.041 0.000 1.006 206 V HN 0.610 nan 8.190 nan 0.000 0.470 207 L N 3.680 124.898 121.223 -0.008 0.000 2.439 207 L HA 0.399 4.739 4.340 0.000 0.000 0.261 207 L C 1.868 178.740 176.870 0.003 0.000 1.153 207 L CA -0.168 54.678 54.840 0.011 0.000 0.808 207 L CB 0.608 42.700 42.059 0.054 0.000 1.126 207 L HN 0.679 nan 8.230 nan 0.000 0.460 208 A N 1.304 124.127 122.820 0.004 0.000 1.917 208 A HA -0.232 4.088 4.320 0.000 0.000 0.219 208 A C 1.635 179.222 177.584 0.004 0.000 1.182 208 A CA 1.966 54.003 52.037 0.000 0.000 0.633 208 A CB -0.675 18.326 19.000 0.000 0.000 0.819 208 A HN 0.959 nan 8.150 nan 0.000 0.448 209 D N -2.164 118.243 120.400 0.011 0.000 2.378 209 D HA 0.241 4.882 4.640 0.000 0.000 0.227 209 D C 1.204 177.510 176.300 0.011 0.000 1.012 209 D CA 1.208 55.214 54.000 0.011 0.000 0.905 209 D CB -0.575 40.233 40.800 0.015 0.000 0.895 209 D HN 0.899 nan 8.370 nan 0.000 0.532 210 G N -0.085 108.721 108.800 0.010 0.000 2.213 210 G HA2 -0.291 3.669 3.960 0.000 0.000 0.226 210 G HA3 -0.291 3.669 3.960 0.000 0.000 0.226 210 G C 0.362 175.270 174.900 0.014 0.000 0.992 210 G CA -0.116 44.988 45.100 0.008 0.000 0.632 210 G HN 0.464 nan 8.290 nan 0.000 0.511 211 R N 0.643 121.156 120.500 0.022 0.000 2.694 211 R HA 0.517 4.857 4.340 0.000 0.000 0.268 211 R C 0.088 176.409 176.300 0.035 0.000 1.061 211 R CA 0.781 56.899 56.100 0.031 0.000 1.133 211 R CB 1.047 31.372 30.300 0.041 0.000 1.020 211 R HN 0.256 nan 8.270 nan 0.000 0.475 212 S N 2.420 118.143 115.700 0.039 0.000 2.561 212 S HA 0.395 4.865 4.470 0.000 0.000 0.303 212 S C -0.634 174.005 174.600 0.066 0.000 1.110 212 S CA -0.868 57.355 58.200 0.038 0.000 1.034 212 S CB 0.710 63.924 63.200 0.022 0.000 1.010 212 S HN 0.347 nan 8.310 nan 0.000 0.482 213 I N 4.282 124.908 120.570 0.094 0.000 2.312 213 I HA 0.404 4.574 4.170 0.000 0.000 0.290 213 I C 0.717 176.905 176.117 0.118 0.000 1.008 213 I CA -0.725 60.661 61.300 0.144 0.000 1.226 213 I CB 0.420 38.599 38.000 0.298 0.000 1.371 213 I HN 0.757 nan 8.210 nan 0.000 0.468 214 A N 8.330 131.211 122.820 0.101 0.000 2.362 214 A HA 0.742 5.062 4.320 0.000 0.000 0.276 214 A C -0.270 177.385 177.584 0.118 0.000 1.153 214 A CA -0.211 51.882 52.037 0.093 0.000 0.813 214 A CB 0.376 19.420 19.000 0.073 0.000 1.081 214 A HN 0.709 nan 8.150 nan 0.000 0.507 215 L N 1.595 122.896 121.223 0.129 0.000 2.350 215 L HA 0.584 4.924 4.340 0.000 0.000 0.260 215 L C 1.281 178.253 176.870 0.169 0.000 1.015 215 L CA -0.672 54.262 54.840 0.156 0.000 0.821 215 L CB 2.092 44.261 42.059 0.182 0.000 1.370 215 L HN 0.727 nan 8.230 nan 0.000 0.416 216 A N 1.047 123.971 122.820 0.173 0.000 2.014 216 A HA 0.473 4.793 4.320 0.000 0.000 0.218 216 A C 0.842 178.589 177.584 0.272 0.000 1.163 216 A CA 1.250 53.403 52.037 0.193 0.000 0.652 216 A CB -0.238 18.850 19.000 0.146 0.000 0.808 216 A HN 0.853 nan 8.150 nan 0.000 0.449 217 G N -2.035 106.911 108.800 0.243 0.000 2.632 217 G HA2 0.513 4.473 3.960 0.000 0.000 0.292 217 G HA3 0.513 4.473 3.960 0.000 0.000 0.292 217 G C -1.585 173.414 174.900 0.165 0.000 1.465 217 G CA -0.670 44.561 45.100 0.218 0.000 0.824 217 G HN 0.215 nan 8.290 nan 0.000 0.509 218 L N -0.181 121.033 121.223 -0.015 0.000 2.381 218 L HA 0.712 5.052 4.340 0.000 0.000 0.268 218 L C -1.200 175.572 176.870 -0.164 0.000 0.997 218 L CA -0.794 54.056 54.840 0.015 0.000 0.818 218 L CB 2.391 44.410 42.059 -0.067 0.000 1.310 218 L HN 0.468 nan 8.230 nan 0.000 0.416 219 F N 0.382 120.426 119.950 0.157 0.000 2.540 219 F HA 0.697 5.224 4.527 0.000 0.000 0.317 219 F C 0.282 176.174 175.800 0.154 0.000 1.104 219 F CA -0.418 57.680 58.000 0.163 0.000 0.913 219 F CB 2.427 41.499 39.000 0.121 0.000 1.170 219 F HN 0.293 nan 8.300 nan 0.000 0.450 220 T N 1.627 116.364 114.554 0.304 0.000 2.792 220 T HA 0.262 4.612 4.350 0.000 0.000 0.303 220 T C -1.898 172.900 174.700 0.163 0.000 1.310 220 T CA -0.580 61.637 62.100 0.196 0.000 1.007 220 T CB 1.912 70.852 68.868 0.121 0.000 1.335 220 T HN 0.591 nan 8.240 nan 0.000 0.504 221 Q N 2.517 122.344 119.800 0.044 0.000 2.347 221 Q HA 0.448 4.788 4.340 0.000 0.000 0.262 221 Q C -2.328 173.669 176.000 -0.005 0.000 0.980 221 Q CA -2.040 53.764 55.803 0.001 0.000 0.867 221 Q CB 1.817 30.484 28.738 -0.118 0.000 1.242 221 Q HN 0.461 nan 8.270 nan 0.000 0.453 222 P HA 0.229 nan 4.420 nan 0.000 0.278 222 P C -1.217 176.034 177.300 -0.081 0.000 1.266 222 P CA -0.520 62.503 63.100 -0.127 0.000 0.807 222 P CB 1.230 32.818 31.700 -0.185 0.000 1.094 223 K N 1.134 121.468 120.400 -0.110 0.000 2.235 223 K HA 0.421 4.741 4.320 0.000 0.000 0.266 223 K C -0.533 176.022 176.600 -0.075 0.000 0.980 223 K CA -0.621 55.623 56.287 -0.071 0.000 0.849 223 K CB 0.317 32.774 32.500 -0.071 0.000 1.098 223 K HN 0.378 nan 8.250 nan 0.000 0.445 224 L N 5.040 126.236 121.223 -0.044 0.000 2.290 224 L HA 0.451 4.791 4.340 0.000 0.000 0.284 224 L C 0.332 177.177 176.870 -0.042 0.000 1.078 224 L CA -0.555 54.262 54.840 -0.038 0.000 0.815 224 L CB 0.972 43.024 42.059 -0.012 0.000 1.162 224 L HN 0.522 nan 8.230 nan 0.000 0.435 225 R N 3.775 124.246 120.500 -0.049 0.000 2.637 225 R HA 0.617 4.957 4.340 0.000 0.000 0.291 225 R C -0.874 175.391 176.300 -0.057 0.000 0.963 225 R CA -0.852 55.214 56.100 -0.056 0.000 0.901 225 R CB 2.559 32.821 30.300 -0.063 0.000 1.160 225 R HN 0.551 nan 8.270 nan 0.000 0.457 226 I N 2.294 122.818 120.570 -0.077 0.000 2.307 226 I HA 0.113 4.284 4.170 0.000 0.000 0.289 226 I C 0.776 176.811 176.117 -0.136 0.000 1.021 226 I CA -0.226 61.010 61.300 -0.106 0.000 1.224 226 I CB 1.609 39.533 38.000 -0.126 0.000 1.376 226 I HN 0.638 nan 8.210 nan 0.000 0.470 227 T N 3.639 118.117 114.554 -0.126 0.000 3.218 227 T HA 0.423 4.773 4.350 0.000 0.000 0.236 227 T C -0.120 174.472 174.700 -0.180 0.000 1.005 227 T CA -0.563 61.464 62.100 -0.122 0.000 1.055 227 T CB -0.596 68.233 68.868 -0.065 0.000 1.136 227 T HN 0.323 nan 8.240 nan 0.000 0.577 228 V N -1.188 118.525 119.914 -0.335 0.000 2.960 228 V HA 0.721 4.841 4.120 0.000 0.000 0.315 228 V C 0.143 175.934 176.094 -0.504 0.000 1.087 228 V CA -1.081 60.896 62.300 -0.538 0.000 0.982 228 V CB 2.038 33.130 31.823 -1.218 0.000 1.039 228 V HN 0.365 nan 8.190 nan 0.000 0.437 229 D N 0.780 120.940 120.400 -0.399 0.000 2.342 229 D HA 0.033 4.673 4.640 0.000 0.000 0.221 229 D C 0.799 177.050 176.300 -0.081 0.000 1.101 229 D CA 0.223 54.115 54.000 -0.179 0.000 0.837 229 D CB 0.008 40.796 40.800 -0.021 0.000 0.938 229 D HN 0.856 nan 8.370 nan 0.000 0.508 230 W N -0.165 121.137 121.300 0.003 0.000 2.846 230 W HA 0.361 5.021 4.660 0.000 0.000 0.391 230 W C 0.292 176.814 176.519 0.006 0.000 1.011 230 W CA -0.600 56.749 57.345 0.007 0.000 1.832 230 W CB -0.295 29.171 29.460 0.009 0.000 1.151 230 W HN -0.191 nan 8.180 nan 0.000 0.582 231 I N 2.012 122.567 120.570 -0.025 0.000 2.226 231 I HA -0.232 3.938 4.170 0.000 0.000 0.245 231 I C 2.263 178.436 176.117 0.093 0.000 1.100 231 I CA 1.559 62.876 61.300 0.028 0.000 1.374 231 I CB -1.252 36.679 38.000 -0.114 0.000 1.057 231 I HN 0.092 nan 8.210 nan 0.000 0.413 232 E N 1.088 121.323 120.200 0.058 0.000 2.097 232 E HA -0.264 4.086 4.350 0.000 0.000 0.196 232 E C 2.002 178.658 176.600 0.093 0.000 1.000 232 E CA 1.793 58.229 56.400 0.060 0.000 0.804 232 E CB -0.056 29.669 29.700 0.042 0.000 0.740 232 E HN 0.566 nan 8.360 nan 0.000 0.454 233 K N 0.232 120.713 120.400 0.135 0.000 2.459 233 K HA -0.006 4.314 4.320 0.000 0.000 0.193 233 K C 1.604 178.296 176.600 0.153 0.000 1.030 233 K CA 0.474 56.840 56.287 0.132 0.000 1.026 233 K CB 0.162 32.743 32.500 0.135 0.000 0.809 233 K HN 0.122 nan 8.250 nan 0.000 0.504 234 L N 0.483 121.818 121.223 0.186 0.000 2.418 234 L HA 0.161 4.501 4.340 0.000 0.000 0.218 234 L C 1.165 178.119 176.870 0.140 0.000 1.125 234 L CA 0.710 55.658 54.840 0.181 0.000 0.835 234 L CB -0.162 42.010 42.059 0.187 0.000 0.953 234 L HN 0.648 nan 8.230 nan 0.000 0.454 235 G N -0.510 108.354 108.800 0.107 0.000 2.143 235 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 235 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 235 G C 0.239 175.171 174.900 0.053 0.000 0.981 235 G CA -0.021 45.124 45.100 0.075 0.000 0.665 235 G HN 0.324 nan 8.290 nan 0.000 0.528 236 C N 1.473 120.802 119.300 0.048 0.000 2.585 236 C HA 0.703 5.163 4.460 0.000 0.000 0.406 236 C C 1.445 176.442 174.990 0.012 0.000 1.312 236 C CA -0.329 58.703 59.018 0.022 0.000 1.924 236 C CB -0.003 27.746 27.740 0.016 0.000 2.578 236 C HN 1.167 nan 8.230 nan 0.000 0.580 237 A N 3.416 126.239 122.820 0.006 0.000 2.425 237 A HA 0.548 4.868 4.320 0.000 0.000 0.249 237 A C -0.179 177.403 177.584 -0.004 0.000 1.084 237 A CA -0.061 51.977 52.037 0.002 0.000 0.781 237 A CB 0.205 19.206 19.000 0.002 0.000 1.019 237 A HN 0.804 nan 8.150 nan 0.000 0.490 238 V N 2.189 122.098 119.914 -0.007 0.000 2.656 238 V HA 0.313 4.433 4.120 0.000 0.000 0.307 238 V C 0.073 176.162 176.094 -0.009 0.000 1.051 238 V CA -0.654 61.639 62.300 -0.012 0.000 0.893 238 V CB 1.717 33.526 31.823 -0.024 0.000 0.999 238 V HN 1.020 nan 8.190 nan 0.000 0.426 239 E N 3.743 123.939 120.200 -0.006 0.000 2.194 239 E HA 0.289 4.639 4.350 0.000 0.000 0.284 239 E C -0.805 175.791 176.600 -0.006 0.000 1.035 239 E CA -0.372 56.027 56.400 -0.003 0.000 0.836 239 E CB 0.686 30.388 29.700 0.002 0.000 1.070 239 E HN 0.635 nan 8.360 nan 0.000 0.401 240 E N 3.120 123.316 120.200 -0.006 0.000 2.165 240 E HA 0.485 4.835 4.350 0.000 0.000 0.266 240 E C -0.333 176.265 176.600 -0.004 0.000 0.889 240 E CA -0.745 55.650 56.400 -0.009 0.000 0.756 240 E CB 1.988 31.680 29.700 -0.012 0.000 1.131 240 E HN 0.630 nan 8.360 nan 0.000 0.411 241 G N 2.090 110.888 108.800 -0.003 0.000 2.866 241 G HA2 0.429 4.389 3.960 0.000 0.000 0.289 241 G HA3 0.429 4.389 3.960 0.000 0.000 0.289 241 G C -2.060 172.841 174.900 0.002 0.000 1.396 241 G CA -0.994 44.107 45.100 0.002 0.000 0.848 241 G HN 0.156 nan 8.290 nan 0.000 0.515 242 P HA -0.065 nan 4.420 nan 0.000 0.216 242 P C 1.320 178.623 177.300 0.005 0.000 1.150 242 P CA 1.210 64.314 63.100 0.007 0.000 0.837 242 P CB 0.158 31.868 31.700 0.017 0.000 0.786 243 M N -0.882 118.726 119.600 0.014 0.000 2.530 243 M HA 0.335 4.815 4.480 0.000 0.000 0.231 243 M C 1.097 177.400 176.300 0.004 0.000 1.180 243 M CA 0.079 55.387 55.300 0.014 0.000 0.985 243 M CB -0.551 32.073 32.600 0.039 0.000 1.623 243 M HN 0.069 nan 8.290 nan 0.000 0.475 244 G N 0.002 108.799 108.800 -0.005 0.000 2.297 244 G HA2 -0.073 3.887 3.960 0.000 0.000 0.209 244 G HA3 -0.073 3.887 3.960 0.000 0.000 0.209 244 G C -1.254 173.639 174.900 -0.012 0.000 1.267 244 G CA -0.844 44.247 45.100 -0.015 0.000 1.127 244 G HN 0.277 nan 8.290 nan 0.000 0.498 245 S N -0.377 115.312 115.700 -0.018 0.000 2.500 245 S HA 0.844 5.314 4.470 0.000 0.000 0.301 245 S C -0.591 174.000 174.600 -0.015 0.000 1.092 245 S CA -0.327 57.861 58.200 -0.021 0.000 1.030 245 S CB 2.026 65.204 63.200 -0.037 0.000 1.031 245 S HN 0.959 nan 8.310 nan 0.000 0.483 246 T N 2.413 116.961 114.554 -0.010 0.000 2.928 246 T HA 0.433 4.783 4.350 0.000 0.000 0.296 246 T C -0.004 174.693 174.700 -0.006 0.000 1.000 246 T CA -0.525 61.574 62.100 -0.002 0.000 0.989 246 T CB 0.677 69.551 68.868 0.010 0.000 1.005 246 T HN 0.505 nan 8.240 nan 0.000 0.442 247 I N 2.816 123.381 120.570 -0.007 0.000 2.683 247 I HA 0.050 4.220 4.170 0.000 0.000 0.286 247 I C 0.549 176.668 176.117 0.005 0.000 1.175 247 I CA -0.291 61.006 61.300 -0.005 0.000 1.429 247 I CB 0.488 38.486 38.000 -0.004 0.000 1.371 247 I HN 0.284 nan 8.210 nan 0.000 0.569 248 V N 6.175 126.091 119.914 0.002 0.000 2.572 248 V HA 0.182 4.302 4.120 0.000 0.000 0.291 248 V C 0.573 176.671 176.094 0.008 0.000 1.039 248 V CA 0.115 62.418 62.300 0.006 0.000 1.055 248 V CB 0.756 32.580 31.823 0.003 0.000 0.969 248 V HN 0.955 nan 8.190 nan 0.000 0.482 249 T N 0.476 115.040 114.554 0.017 0.000 2.883 249 T HA 0.607 4.957 4.350 0.000 0.000 0.301 249 T C -0.785 173.933 174.700 0.029 0.000 1.158 249 T CA -0.998 61.116 62.100 0.024 0.000 1.007 249 T CB 2.065 70.960 68.868 0.046 0.000 1.186 249 T HN 0.662 nan 8.240 nan 0.000 0.499 250 D N 0.275 120.697 120.400 0.036 0.000 2.478 250 D HA 0.416 5.057 4.640 0.000 0.000 0.274 250 D C -1.895 174.437 176.300 0.055 0.000 1.234 250 D CA -2.105 51.919 54.000 0.040 0.000 1.069 250 D CB -0.364 40.459 40.800 0.039 0.000 1.113 250 D HN 0.291 nan 8.370 nan 0.000 0.571 251 P HA 0.076 nan 4.420 nan 0.000 0.233 251 P C 0.525 177.867 177.300 0.070 0.000 1.167 251 P CA 0.785 63.916 63.100 0.052 0.000 0.770 251 P CB -0.003 31.720 31.700 0.039 0.000 0.837 252 M N -0.870 118.785 119.600 0.093 0.000 2.530 252 M HA 0.170 4.650 4.480 0.000 0.000 0.231 252 M C 0.328 176.746 176.300 0.198 0.000 1.180 252 M CA 0.230 55.607 55.300 0.128 0.000 0.985 252 M CB -0.480 32.209 32.600 0.149 0.000 1.623 252 M HN -0.292 nan 8.290 nan 0.000 0.475 253 K N -0.888 119.613 120.400 0.168 0.000 3.274 253 K HA -0.239 4.081 4.320 0.000 0.000 0.300 253 K C 0.036 176.810 176.600 0.290 0.000 1.230 253 K CA 0.639 57.050 56.287 0.206 0.000 0.884 253 K CB -2.009 30.609 32.500 0.197 0.000 1.242 253 K HN 0.619 nan 8.250 nan 0.000 0.467 254 Q N 1.436 121.359 119.800 0.206 0.000 2.288 254 Q HA 0.219 4.559 4.340 0.000 0.000 0.254 254 Q C 0.581 176.522 176.000 -0.098 0.000 0.932 254 Q CA 0.078 55.818 55.803 -0.105 0.000 0.902 254 Q CB 0.950 29.592 28.738 -0.161 0.000 1.203 254 Q HN 0.305 nan 8.270 nan 0.000 0.415 255 T N -0.574 113.876 114.554 -0.174 0.000 2.729 255 T HA 0.075 4.425 4.350 0.000 0.000 0.298 255 T C 1.261 175.915 174.700 -0.076 0.000 1.013 255 T CA 0.056 62.104 62.100 -0.087 0.000 0.957 255 T CB 0.597 69.418 68.868 -0.080 0.000 1.130 255 T HN 0.771 nan 8.240 nan 0.000 0.526 256 T N -2.359 112.172 114.554 -0.037 0.000 3.163 256 T HA 0.291 4.641 4.350 0.000 0.000 0.260 256 T C 0.722 175.413 174.700 -0.016 0.000 1.156 256 T CA 0.031 62.117 62.100 -0.022 0.000 1.072 256 T CB -0.562 68.302 68.868 -0.006 0.000 0.937 256 T HN 0.944 nan 8.240 nan 0.000 0.528 257 A N 1.435 124.242 122.820 -0.021 0.000 2.258 257 A HA 0.632 4.952 4.320 0.000 0.000 0.316 257 A C 0.265 177.860 177.584 0.018 0.000 1.279 257 A CA -0.953 51.099 52.037 0.024 0.000 0.876 257 A CB 0.335 19.373 19.000 0.064 0.000 1.170 257 A HN 0.461 nan 8.150 nan 0.000 0.520 258 R N 1.901 122.440 120.500 0.066 0.000 2.504 258 R HA 0.262 4.602 4.340 0.000 0.000 0.291 258 R C 1.354 177.868 176.300 0.356 0.000 0.974 258 R CA 1.945 58.113 56.100 0.114 0.000 1.077 258 R CB -0.014 30.304 30.300 0.030 0.000 0.926 258 R HN 1.747 nan 8.270 nan 0.000 0.407 259 G N 3.733 112.686 108.800 0.255 0.000 2.176 259 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 259 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 259 G C 0.077 174.981 174.900 0.007 0.000 0.979 259 G CA 0.144 45.446 45.100 0.336 0.000 0.641 259 G HN 0.555 nan 8.290 nan 0.000 0.530 260 I N 0.435 120.822 120.570 -0.306 0.000 2.406 260 I HA 0.635 4.805 4.170 0.000 0.000 0.290 260 I C -0.204 175.570 176.117 -0.571 0.000 0.999 260 I CA -1.015 60.084 61.300 -0.336 0.000 1.124 260 I CB 1.173 39.025 38.000 -0.248 0.000 1.289 260 I HN -0.045 nan 8.210 nan 0.000 0.441 261 F N 4.040 123.981 119.950 -0.015 0.000 2.575 261 F HA 0.857 5.384 4.527 0.000 0.000 0.330 261 F C 0.291 176.091 175.800 0.001 0.000 1.056 261 F CA -0.788 57.217 58.000 0.008 0.000 0.964 261 F CB 1.898 40.907 39.000 0.015 0.000 1.258 261 F HN 0.415 nan 8.300 nan 0.000 0.484 262 A N 0.638 123.572 122.820 0.190 0.000 2.520 262 A HA 0.850 5.170 4.320 0.000 0.000 0.298 262 A C -1.286 176.356 177.584 0.098 0.000 1.051 262 A CA -0.757 51.344 52.037 0.106 0.000 0.690 262 A CB 0.994 20.029 19.000 0.058 0.000 1.281 262 A HN 1.198 nan 8.150 nan 0.000 0.402 263 C N -0.425 118.918 119.300 0.072 0.000 3.311 263 C HA 1.012 5.472 4.460 0.000 0.000 0.325 263 C C 0.703 175.724 174.990 0.050 0.000 1.352 263 C CA -0.067 58.987 59.018 0.060 0.000 1.308 263 C CB 0.933 28.706 27.740 0.056 0.000 1.619 263 C HN 3.044 nan 8.230 nan 0.000 0.469 264 G N 1.372 110.200 108.800 0.047 0.000 2.632 264 G HA2 -0.077 3.883 3.960 0.000 0.000 0.224 264 G HA3 -0.077 3.883 3.960 0.000 0.000 0.224 264 G C -0.034 174.895 174.900 0.049 0.000 1.341 264 G CA 0.791 45.922 45.100 0.050 0.000 0.880 264 G HN 0.962 nan 8.290 nan 0.000 0.566 265 D N -0.772 119.662 120.400 0.057 0.000 2.182 265 D HA -0.047 4.593 4.640 0.000 0.000 0.201 265 D C 2.513 178.837 176.300 0.041 0.000 0.986 265 D CA 1.378 55.412 54.000 0.056 0.000 0.847 265 D CB -0.203 40.638 40.800 0.069 0.000 0.942 265 D HN 0.479 nan 8.370 nan 0.000 0.467 266 V N 0.058 119.992 119.914 0.034 0.000 2.720 266 V HA -0.132 3.988 4.120 0.000 0.000 0.256 266 V C 1.623 177.727 176.094 0.017 0.000 1.082 266 V CA 1.901 64.210 62.300 0.015 0.000 1.101 266 V CB -0.111 31.717 31.823 0.008 0.000 0.693 266 V HN 0.251 nan 8.190 nan 0.000 0.479 267 A N -0.570 122.268 122.820 0.029 0.000 2.508 267 A HA 0.435 4.755 4.320 0.000 0.000 0.257 267 A C 0.942 178.546 177.584 0.034 0.000 1.226 267 A CA -0.282 51.773 52.037 0.031 0.000 0.947 267 A CB 0.120 19.145 19.000 0.041 0.000 1.079 267 A HN 0.417 nan 8.150 nan 0.000 0.531 268 R N 0.685 121.207 120.500 0.037 0.000 2.569 268 R HA 0.277 4.617 4.340 0.000 0.000 0.293 268 R C -2.534 173.797 176.300 0.050 0.000 1.186 268 R CA -1.242 54.883 56.100 0.042 0.000 0.956 268 R CB 1.723 32.049 30.300 0.044 0.000 1.196 268 R HN 0.025 nan 8.270 nan 0.000 0.444 269 P HA -0.038 nan 4.420 nan 0.000 0.221 269 P C 0.195 177.548 177.300 0.088 0.000 1.150 269 P CA 0.752 63.887 63.100 0.058 0.000 0.800 269 P CB 0.389 32.119 31.700 0.049 0.000 0.787 270 A N 0.528 123.405 122.820 0.094 0.000 2.937 270 A HA 0.594 4.914 4.320 0.000 0.000 0.338 270 A C 0.651 178.304 177.584 0.114 0.000 1.273 270 A CA -0.463 51.651 52.037 0.129 0.000 0.937 270 A CB -0.315 18.760 19.000 0.125 0.000 1.133 270 A HN 0.192 nan 8.150 nan 0.000 0.491 271 G N 0.499 109.371 108.800 0.120 0.000 2.502 271 G HA2 0.618 4.578 3.960 0.000 0.000 0.305 271 G HA3 0.618 4.578 3.960 0.000 0.000 0.305 271 G C 0.033 174.987 174.900 0.091 0.000 1.190 271 G CA 0.255 45.407 45.100 0.086 0.000 0.933 271 G HN 1.316 nan 8.290 nan 0.000 0.503 272 S N -1.608 114.107 115.700 0.026 0.000 2.656 272 S HA 0.396 4.866 4.470 0.000 0.000 0.273 272 S C 0.722 175.237 174.600 -0.141 0.000 1.168 272 S CA -0.207 57.979 58.200 -0.022 0.000 0.817 272 S CB 1.286 64.477 63.200 -0.016 0.000 1.146 272 S HN 0.445 nan 8.310 nan 0.000 0.475 273 V N 1.362 121.104 119.914 -0.286 0.000 2.295 273 V HA -0.081 4.039 4.120 0.000 0.000 0.246 273 V C 3.066 178.825 176.094 -0.559 0.000 1.049 273 V CA 2.517 64.451 62.300 -0.611 0.000 1.024 273 V CB -1.678 29.582 31.823 -0.938 0.000 0.648 273 V HN 1.017 nan 8.190 nan 0.000 0.447 274 A N -0.128 122.504 122.820 -0.315 0.000 1.892 274 A HA -0.200 4.120 4.320 0.000 0.000 0.218 274 A C 2.200 179.752 177.584 -0.052 0.000 1.188 274 A CA 2.087 54.092 52.037 -0.053 0.000 0.631 274 A CB -0.568 18.525 19.000 0.156 0.000 0.822 274 A HN 0.522 nan 8.150 nan 0.000 0.447 275 L N -1.175 120.016 121.223 -0.053 0.000 2.179 275 L HA -0.042 4.298 4.340 0.000 0.000 0.208 275 L C 3.012 179.868 176.870 -0.024 0.000 1.096 275 L CA 0.676 55.505 54.840 -0.017 0.000 0.779 275 L CB -0.460 41.599 42.059 0.001 0.000 0.922 275 L HN 0.414 nan 8.230 nan 0.000 0.443 276 A N -0.029 122.756 122.820 -0.058 0.000 1.908 276 A HA -0.157 4.163 4.320 0.000 0.000 0.218 276 A C 2.348 179.924 177.584 -0.014 0.000 1.181 276 A CA 1.840 53.864 52.037 -0.021 0.000 0.627 276 A CB -0.789 18.212 19.000 0.002 0.000 0.818 276 A HN 0.175 nan 8.150 nan 0.000 0.445 277 V N -0.158 119.714 119.914 -0.071 0.000 2.295 277 V HA -0.175 3.945 4.120 0.000 0.000 0.246 277 V C 2.824 178.933 176.094 0.026 0.000 1.049 277 V CA 1.989 64.275 62.300 -0.023 0.000 1.024 277 V CB -1.462 30.319 31.823 -0.071 0.000 0.648 277 V HN 0.614 nan 8.190 nan 0.000 0.447 278 G N -0.269 108.549 108.800 0.029 0.000 2.433 278 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 278 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 278 G C 1.237 176.156 174.900 0.031 0.000 1.186 278 G CA 1.079 46.204 45.100 0.040 0.000 0.779 278 G HN 0.500 nan 8.290 nan 0.000 0.543 279 D N 0.600 121.016 120.400 0.027 0.000 2.144 279 D HA -0.047 4.593 4.640 0.000 0.000 0.199 279 D C 2.635 178.952 176.300 0.029 0.000 0.984 279 D CA 1.218 55.238 54.000 0.033 0.000 0.834 279 D CB -0.731 40.091 40.800 0.037 0.000 0.955 279 D HN 0.320 nan 8.370 nan 0.000 0.465 280 G N 0.691 109.505 108.800 0.023 0.000 2.408 280 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 280 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 280 G C 1.713 176.609 174.900 -0.005 0.000 1.150 280 G CA 1.074 46.181 45.100 0.012 0.000 0.776 280 G HN 0.388 nan 8.290 nan 0.000 0.542 281 A N 0.482 123.304 122.820 0.004 0.000 1.902 281 A HA 0.060 4.380 4.320 0.000 0.000 0.217 281 A C 2.431 180.008 177.584 -0.012 0.000 1.181 281 A CA 1.745 53.779 52.037 -0.005 0.000 0.623 281 A CB -0.347 18.662 19.000 0.015 0.000 0.818 281 A HN 0.373 nan 8.150 nan 0.000 0.443 282 M N -0.672 118.930 119.600 0.003 0.000 2.117 282 M HA -0.146 4.334 4.480 0.000 0.000 0.262 282 M C 2.478 178.764 176.300 -0.023 0.000 1.065 282 M CA 1.451 56.754 55.300 0.005 0.000 1.114 282 M CB -0.282 32.336 32.600 0.030 0.000 1.361 282 M HN 0.492 nan 8.290 nan 0.000 0.408 283 A N -0.017 122.790 122.820 -0.022 0.000 1.930 283 A HA -0.028 4.292 4.320 0.000 0.000 0.217 283 A C 2.273 179.731 177.584 -0.210 0.000 1.175 283 A CA 1.774 53.771 52.037 -0.067 0.000 0.627 283 A CB -1.421 17.594 19.000 0.024 0.000 0.815 283 A HN 0.552 nan 8.150 nan 0.000 0.443 284 G N -0.504 108.213 108.800 -0.137 0.000 2.402 284 G HA2 0.040 4.001 3.960 0.000 0.000 0.216 284 G HA3 0.040 4.001 3.960 0.000 0.000 0.216 284 G C 1.719 176.534 174.900 -0.141 0.000 1.162 284 G CA 1.293 46.300 45.100 -0.155 0.000 0.777 284 G HN 0.762 nan 8.290 nan 0.000 0.539 285 A N 1.061 123.828 122.820 -0.088 0.000 1.933 285 A HA 0.316 4.636 4.320 0.000 0.000 0.218 285 A C 2.757 180.302 177.584 -0.066 0.000 1.175 285 A CA 2.105 54.127 52.037 -0.025 0.000 0.628 285 A CB -0.613 18.390 19.000 0.006 0.000 0.814 285 A HN 0.712 nan 8.150 nan 0.000 0.444 286 A N -0.231 122.478 122.820 -0.184 0.000 1.929 286 A HA 0.251 4.571 4.320 0.000 0.000 0.216 286 A C 2.462 179.739 177.584 -0.513 0.000 1.176 286 A CA 1.762 53.654 52.037 -0.242 0.000 0.628 286 A CB -0.866 18.033 19.000 -0.168 0.000 0.816 286 A HN 0.950 nan 8.150 nan 0.000 0.444 287 A N -1.101 121.206 122.820 -0.856 0.000 1.877 287 A HA -0.200 4.120 4.320 0.000 0.000 0.216 287 A C 2.075 179.569 177.584 -0.151 0.000 1.186 287 A CA 1.707 53.329 52.037 -0.692 0.000 0.620 287 A CB -1.058 17.608 19.000 -0.557 0.000 0.822 287 A HN 0.775 nan 8.150 nan 0.000 0.443 288 H N -0.603 118.348 119.070 -0.199 0.000 2.289 288 H HA -0.125 4.431 4.556 0.000 0.000 0.296 288 H C 2.399 177.691 175.328 -0.061 0.000 1.091 288 H CA 1.618 57.601 56.048 -0.109 0.000 1.274 288 H CB -0.003 29.701 29.762 -0.096 0.000 1.364 288 H HN 0.390 nan 8.280 nan 0.000 0.490 289 R N 0.193 120.643 120.500 -0.082 0.000 2.120 289 R HA -0.102 4.238 4.340 0.000 0.000 0.234 289 R C 2.718 179.069 176.300 0.086 0.000 1.123 289 R CA 1.340 57.428 56.100 -0.021 0.000 0.975 289 R CB -0.134 30.253 30.300 0.145 0.000 0.866 289 R HN 0.408 nan 8.270 nan 0.000 0.446 290 S N 0.176 115.956 115.700 0.135 0.000 2.453 290 S HA -0.032 4.438 4.470 0.000 0.000 0.231 290 S C 1.909 176.632 174.600 0.206 0.000 1.005 290 S CA 0.618 58.983 58.200 0.275 0.000 0.949 290 S CB -0.192 63.301 63.200 0.489 0.000 0.774 290 S HN 0.220 nan 8.310 nan 0.000 0.510 291 I N 0.821 121.436 120.570 0.074 0.000 2.333 291 I HA -0.017 4.154 4.170 0.000 0.000 0.246 291 I C 2.361 178.424 176.117 -0.090 0.000 1.106 291 I CA 0.832 62.145 61.300 0.022 0.000 1.411 291 I CB -0.296 37.723 38.000 0.031 0.000 1.082 291 I HN 0.260 nan 8.210 nan 0.000 0.420 292 L N -0.221 120.828 121.223 -0.290 0.000 2.093 292 L HA -0.108 4.232 4.340 0.000 0.000 0.208 292 L C 0.240 176.701 176.870 -0.681 0.000 1.085 292 L CA 1.290 55.755 54.840 -0.625 0.000 0.755 292 L CB -0.069 41.325 42.059 -1.107 0.000 0.904 292 L HN 0.137 nan 8.230 nan 0.000 0.435 293 F N 0.090 120.048 119.950 0.013 0.000 2.531 293 F HA 0.320 4.847 4.527 0.000 0.000 0.333 293 F C -2.167 173.682 175.800 0.082 0.000 1.292 293 F CA -2.857 55.164 58.000 0.034 0.000 1.184 293 F CB -0.112 38.896 39.000 0.014 0.000 1.426 293 F HN -0.151 nan 8.300 nan 0.000 0.559 294 P HA 0.137 nan 4.420 nan 0.000 0.276 294 P C 0.207 177.589 177.300 0.136 0.000 1.253 294 P CA 0.272 63.535 63.100 0.270 0.000 0.766 294 P CB 1.389 33.275 31.700 0.310 0.000 0.845 295 E N 0.000 120.217 120.200 0.029 0.000 2.725 295 E HA 0.000 4.350 4.350 0.000 0.000 0.291 295 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 295 E CB 0.000 29.615 29.700 -0.142 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440