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_A 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 ILFP 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 0.000 175.989 176.300 -0.519 0.000 1.140 1 M CA 0.000 55.100 55.300 -0.334 0.000 0.988 1 M CB 0.000 32.418 32.600 -0.303 0.000 1.302 2 K N 1.349 121.547 120.400 -0.336 0.000 2.402 2 K HA 0.368 4.689 4.320 0.000 0.000 0.285 2 K C -1.204 175.197 176.600 -0.333 0.000 1.054 2 K CA 0.463 56.604 56.287 -0.243 0.000 1.001 2 K CB -0.287 32.140 32.500 -0.123 0.000 0.946 2 K HN 0.306 nan 8.250 nan 0.000 0.473 3 F N 2.949 122.873 119.950 -0.044 0.000 2.410 3 F HA 0.074 4.601 4.527 0.000 0.000 0.334 3 F C 1.459 177.244 175.800 -0.025 0.000 1.134 3 F CA -0.104 57.873 58.000 -0.038 0.000 1.227 3 F CB 0.706 39.683 39.000 -0.038 0.000 1.194 3 F HN 0.651 nan 8.300 nan 0.000 0.571 4 D N 0.680 121.173 120.400 0.155 0.000 2.117 4 D HA -0.064 4.576 4.640 0.000 0.000 0.197 4 D C 0.112 176.466 176.300 0.090 0.000 0.987 4 D CA 1.523 55.574 54.000 0.085 0.000 0.829 4 D CB 0.059 40.894 40.800 0.057 0.000 0.961 4 D HN 0.072 nan 8.370 nan 0.000 0.460 5 V N 0.710 120.686 119.914 0.104 0.000 2.851 5 V HA 0.339 4.459 4.120 0.000 0.000 0.307 5 V C -0.385 175.700 176.094 -0.016 0.000 1.129 5 V CA -0.762 61.563 62.300 0.040 0.000 0.932 5 V CB 2.923 34.737 31.823 -0.015 0.000 1.024 5 V HN -0.117 nan 8.190 nan 0.000 0.426 6 I N 4.772 125.310 120.570 -0.053 0.000 2.354 6 I HA 0.507 4.677 4.170 0.000 0.000 0.292 6 I C -0.714 175.328 176.117 -0.126 0.000 0.989 6 I CA -0.433 60.776 61.300 -0.152 0.000 1.188 6 I CB 1.692 39.605 38.000 -0.144 0.000 1.342 6 I HN 0.443 nan 8.210 nan 0.000 0.457 7 I N 7.249 127.728 120.570 -0.150 0.000 2.339 7 I HA 0.369 4.539 4.170 0.000 0.000 0.290 7 I C -0.211 175.853 176.117 -0.088 0.000 0.994 7 I CA -0.492 60.744 61.300 -0.106 0.000 1.191 7 I CB 1.482 39.401 38.000 -0.135 0.000 1.343 7 I HN 0.373 nan 8.210 nan 0.000 0.458 8 I N 6.241 126.795 120.570 -0.027 0.000 2.310 8 I HA 0.528 4.698 4.170 0.000 0.000 0.287 8 I C 0.450 176.594 176.117 0.045 0.000 1.073 8 I CA -0.229 61.086 61.300 0.026 0.000 1.216 8 I CB 0.729 38.798 38.000 0.114 0.000 1.415 8 I HN 0.843 nan 8.210 nan 0.000 0.480 9 G N 3.536 112.346 108.800 0.017 0.000 3.187 9 G HA2 0.111 4.071 3.960 0.000 0.000 0.682 9 G HA3 0.111 4.071 3.960 0.000 0.000 0.682 9 G C -0.229 174.661 174.900 -0.016 0.000 1.266 9 G CA -0.504 44.604 45.100 0.014 0.000 0.902 9 G HN 0.876 nan 8.290 nan 0.000 0.589 10 G N 0.285 109.075 108.800 -0.016 0.000 4.864 10 G HA2 0.642 4.602 3.960 0.000 0.000 0.280 10 G HA3 0.642 4.602 3.960 0.000 0.000 0.280 10 G C 0.406 175.280 174.900 -0.043 0.000 1.239 10 G CA 1.291 46.378 45.100 -0.022 0.000 0.951 10 G HN 1.244 nan 8.290 nan 0.000 0.583 11 S N -0.953 114.695 115.700 -0.087 0.000 2.638 11 S HA 0.443 4.913 4.470 0.000 0.000 0.256 11 S C 1.509 175.973 174.600 -0.228 0.000 1.089 11 S CA -0.449 57.607 58.200 -0.239 0.000 1.020 11 S CB 0.277 63.350 63.200 -0.212 0.000 1.252 11 S HN 0.206 nan 8.310 nan 0.000 0.542 12 Y N 1.112 121.404 120.300 -0.014 0.000 2.151 12 Y HA -0.073 4.476 4.550 -0.000 0.000 0.284 12 Y C 2.720 178.594 175.900 -0.043 0.000 1.166 12 Y CA 1.544 59.615 58.100 -0.047 0.000 1.163 12 Y CB -1.105 37.283 38.460 -0.120 0.000 0.974 12 Y HN 0.560 nan 8.280 nan 0.000 0.511 13 A N 0.125 123.009 122.820 0.107 0.000 1.872 13 A HA -0.007 4.313 4.320 0.000 0.000 0.214 13 A C 2.580 180.174 177.584 0.017 0.000 1.187 13 A CA 1.599 53.669 52.037 0.056 0.000 0.614 13 A CB -1.438 17.595 19.000 0.054 0.000 0.826 13 A HN 0.453 nan 8.150 nan 0.000 0.442 14 G N -0.455 108.344 108.800 -0.002 0.000 2.421 14 G HA2 -0.053 3.908 3.960 0.000 0.000 0.217 14 G HA3 -0.053 3.908 3.960 0.000 0.000 0.217 14 G C 1.545 176.407 174.900 -0.064 0.000 1.143 14 G CA 0.850 45.928 45.100 -0.036 0.000 0.784 14 G HN 0.394 nan 8.290 nan 0.000 0.541 15 L N 0.568 121.766 121.223 -0.041 0.000 2.056 15 L HA -0.059 4.281 4.340 0.000 0.000 0.207 15 L C 3.092 179.954 176.870 -0.013 0.000 1.078 15 L CA 1.266 56.092 54.840 -0.023 0.000 0.749 15 L CB -0.332 41.743 42.059 0.027 0.000 0.901 15 L HN 0.347 nan 8.230 nan 0.000 0.433 16 S N -0.387 115.318 115.700 0.008 0.000 2.383 16 S HA -0.159 4.312 4.470 0.000 0.000 0.227 16 S C 2.129 176.712 174.600 -0.029 0.000 1.026 16 S CA 1.159 59.367 58.200 0.013 0.000 0.981 16 S CB -0.058 63.165 63.200 0.038 0.000 0.818 16 S HN 0.426 nan 8.310 nan 0.000 0.472 17 A N 1.735 124.528 122.820 -0.044 0.000 1.865 17 A HA 0.105 4.425 4.320 0.000 0.000 0.217 17 A C 2.523 180.034 177.584 -0.121 0.000 1.191 17 A CA 2.077 54.068 52.037 -0.077 0.000 0.623 17 A CB -1.620 17.338 19.000 -0.070 0.000 0.826 17 A HN 0.808 nan 8.150 nan 0.000 0.444 18 A N -0.659 122.075 122.820 -0.143 0.000 1.917 18 A HA -0.136 4.184 4.320 0.000 0.000 0.219 18 A C 2.152 179.614 177.584 -0.203 0.000 1.182 18 A CA 2.000 53.917 52.037 -0.201 0.000 0.633 18 A CB -0.681 18.153 19.000 -0.278 0.000 0.819 18 A HN 0.762 nan 8.150 nan 0.000 0.448 19 L N -0.311 120.816 121.223 -0.159 0.000 2.017 19 L HA -0.194 4.147 4.340 0.000 0.000 0.208 19 L C 2.485 179.185 176.870 -0.283 0.000 1.073 19 L CA 2.423 57.136 54.840 -0.212 0.000 0.745 19 L CB -0.852 41.151 42.059 -0.093 0.000 0.894 19 L HN 0.435 nan 8.230 nan 0.000 0.432 20 Q N -0.263 119.426 119.800 -0.185 0.000 2.050 20 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 20 Q C 2.391 178.252 176.000 -0.231 0.000 0.980 20 Q CA 2.004 57.703 55.803 -0.173 0.000 0.840 20 Q CB -0.834 27.841 28.738 -0.106 0.000 0.898 20 Q HN 0.517 nan 8.270 nan 0.000 0.424 21 L N 0.177 121.262 121.223 -0.230 0.000 2.093 21 L HA -0.083 4.257 4.340 0.000 0.000 0.208 21 L C 2.398 179.108 176.870 -0.268 0.000 1.085 21 L CA 1.259 55.944 54.840 -0.259 0.000 0.755 21 L CB -0.804 41.134 42.059 -0.202 0.000 0.904 21 L HN 0.298 nan 8.230 nan 0.000 0.435 22 G N -0.436 108.188 108.800 -0.293 0.000 2.408 22 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 22 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 22 G C 1.762 176.458 174.900 -0.341 0.000 1.150 22 G CA 0.312 45.240 45.100 -0.288 0.000 0.776 22 G HN 0.271 nan 8.290 nan 0.000 0.542 23 R N 0.377 120.585 120.500 -0.487 0.000 2.148 23 R HA 0.112 4.452 4.340 0.000 0.000 0.223 23 R C 2.690 178.893 176.300 -0.160 0.000 1.088 23 R CA 0.824 56.740 56.100 -0.306 0.000 0.985 23 R CB -0.182 29.940 30.300 -0.297 0.000 0.880 23 R HN 0.326 nan 8.270 nan 0.000 0.451 24 A N 0.787 123.468 122.820 -0.232 0.000 2.235 24 A HA -0.014 4.306 4.320 0.000 0.000 0.208 24 A C 0.416 177.881 177.584 -0.199 0.000 1.172 24 A CA 0.089 51.962 52.037 -0.273 0.000 0.786 24 A CB -0.193 18.381 19.000 -0.711 0.000 0.804 24 A HN 0.308 nan 8.150 nan 0.000 0.479 25 R N -1.342 119.079 120.500 -0.131 0.000 3.525 25 R HA -0.117 4.223 4.340 0.000 0.000 0.276 25 R C -0.786 175.476 176.300 -0.064 0.000 1.116 25 R CA 0.805 56.873 56.100 -0.054 0.000 0.745 25 R CB -1.376 28.919 30.300 -0.009 0.000 1.185 25 R HN 0.318 nan 8.270 nan 0.000 0.454 26 K N 1.007 121.337 120.400 -0.116 0.000 2.144 26 K HA 0.132 4.452 4.320 0.000 0.000 0.270 26 K C 0.293 176.897 176.600 0.006 0.000 1.005 26 K CA -0.797 55.447 56.287 -0.071 0.000 0.932 26 K CB 0.628 33.051 32.500 -0.127 0.000 1.021 26 K HN 0.004 nan 8.250 nan 0.000 0.462 27 N N 3.227 121.972 118.700 0.075 0.000 2.421 27 N HA 0.111 4.851 4.740 0.000 0.000 0.260 27 N C -0.596 175.093 175.510 0.299 0.000 1.173 27 N CA -0.155 53.017 53.050 0.204 0.000 0.960 27 N CB -0.448 38.124 38.487 0.142 0.000 1.273 27 N HN 0.556 nan 8.380 nan 0.000 0.497 28 I N -0.404 120.328 120.570 0.270 0.000 2.892 28 I HA 0.642 4.812 4.170 0.000 0.000 0.306 28 I C -1.477 174.586 176.117 -0.091 0.000 1.078 28 I CA -1.401 59.951 61.300 0.085 0.000 1.032 28 I CB 1.850 39.803 38.000 -0.078 0.000 1.229 28 I HN 0.164 nan 8.210 nan 0.000 0.435 29 L N 4.830 125.784 121.223 -0.448 0.000 2.343 29 L HA 0.574 4.914 4.340 0.000 0.000 0.278 29 L C -1.506 175.095 176.870 -0.448 0.000 0.996 29 L CA -0.559 53.889 54.840 -0.653 0.000 0.831 29 L CB 1.515 42.779 42.059 -1.325 0.000 1.232 29 L HN 0.654 nan 8.230 nan 0.000 0.413 30 L N 6.140 127.098 121.223 -0.442 0.000 2.276 30 L HA 0.584 4.924 4.340 0.000 0.000 0.286 30 L C -0.740 176.013 176.870 -0.195 0.000 1.061 30 L CA -0.054 54.577 54.840 -0.348 0.000 0.807 30 L CB 1.582 43.323 42.059 -0.529 0.000 1.177 30 L HN 0.427 nan 8.230 nan 0.000 0.429 31 V N 4.186 124.022 119.914 -0.130 0.000 2.384 31 V HA 0.514 4.634 4.120 0.000 0.000 0.287 31 V C -0.795 175.292 176.094 -0.011 0.000 1.020 31 V CA -0.648 61.618 62.300 -0.057 0.000 0.850 31 V CB 1.688 33.472 31.823 -0.064 0.000 0.987 31 V HN 0.768 nan 8.190 nan 0.000 0.436 32 D N 3.129 123.544 120.400 0.026 0.000 2.934 32 D HA 0.684 5.324 4.640 0.000 0.000 0.230 32 D C 0.367 176.689 176.300 0.036 0.000 1.204 32 D CA -0.095 53.925 54.000 0.034 0.000 0.873 32 D CB 2.432 43.261 40.800 0.048 0.000 1.645 32 D HN 0.517 nan 8.370 nan 0.000 0.502 33 A N 2.267 125.106 122.820 0.031 0.000 2.195 33 A HA 0.499 4.819 4.320 0.000 0.000 0.210 33 A C 1.583 179.174 177.584 0.012 0.000 1.165 33 A CA 0.641 52.694 52.037 0.026 0.000 0.806 33 A CB -0.444 18.576 19.000 0.033 0.000 0.847 33 A HN 1.304 nan 8.150 nan 0.000 0.482 34 G N -0.278 108.524 108.800 0.004 0.000 2.176 34 G HA2 -0.181 3.779 3.960 0.000 0.000 0.252 34 G HA3 -0.181 3.779 3.960 0.000 0.000 0.252 34 G C -0.386 174.495 174.900 -0.030 0.000 1.024 34 G CA 0.307 45.398 45.100 -0.015 0.000 0.755 34 G HN 0.423 nan 8.290 nan 0.000 0.507 35 E N 0.472 120.658 120.200 -0.023 0.000 2.346 35 E HA 0.284 4.635 4.350 0.000 0.000 0.239 35 E C 0.623 177.208 176.600 -0.025 0.000 0.943 35 E CA -0.433 55.944 56.400 -0.038 0.000 0.751 35 E CB 0.684 30.373 29.700 -0.018 0.000 1.241 35 E HN 0.563 nan 8.360 nan 0.000 0.423 36 R N 0.997 121.471 120.500 -0.043 0.000 2.457 36 R HA 0.340 4.680 4.340 0.000 0.000 0.284 36 R C 1.450 177.772 176.300 0.038 0.000 1.024 36 R CA -0.538 55.566 56.100 0.008 0.000 1.025 36 R CB 1.682 31.987 30.300 0.008 0.000 1.063 36 R HN 0.341 nan 8.270 nan 0.000 0.493 37 R N 1.848 122.422 120.500 0.123 0.000 2.117 37 R HA -0.184 4.156 4.340 0.000 0.000 0.243 37 R C 0.871 177.328 176.300 0.262 0.000 1.143 37 R CA 2.196 58.423 56.100 0.211 0.000 0.968 37 R CB -0.032 30.383 30.300 0.192 0.000 0.863 37 R HN 0.648 nan 8.270 nan 0.000 0.444 38 N N 0.775 119.590 118.700 0.192 0.000 2.313 38 N HA -0.081 4.659 4.740 0.000 0.000 0.207 38 N C 0.906 176.457 175.510 0.069 0.000 1.141 38 N CA 0.136 53.296 53.050 0.183 0.000 0.830 38 N CB -0.269 38.336 38.487 0.197 0.000 1.008 38 N HN 0.420 nan 8.380 nan 0.000 0.481 39 R N -0.583 119.850 120.500 -0.112 0.000 2.193 39 R HA -0.015 4.325 4.340 0.000 0.000 0.229 39 R C 0.437 176.568 176.300 -0.282 0.000 1.110 39 R CA 0.837 56.780 56.100 -0.263 0.000 0.988 39 R CB -0.768 29.279 30.300 -0.423 0.000 0.871 39 R HN 0.097 nan 8.270 nan 0.000 0.458 40 F N 1.620 121.573 119.950 0.005 0.000 2.661 40 F HA 0.255 4.782 4.527 0.000 0.000 0.298 40 F C 1.389 177.132 175.800 -0.095 0.000 1.137 40 F CA 0.242 58.217 58.000 -0.042 0.000 1.454 40 F CB -0.015 38.946 39.000 -0.064 0.000 1.103 40 F HN 0.090 nan 8.300 nan 0.000 0.577 41 A N -0.566 122.294 122.820 0.067 0.000 2.303 41 A HA 0.528 4.848 4.320 0.000 0.000 0.317 41 A C 1.122 178.714 177.584 0.013 0.000 1.149 41 A CA -0.286 51.763 52.037 0.020 0.000 0.822 41 A CB 0.659 19.676 19.000 0.028 0.000 1.131 41 A HN 0.106 nan 8.150 nan 0.000 0.493 42 S N -0.041 115.668 115.700 0.014 0.000 2.406 42 S HA 0.065 4.535 4.470 0.000 0.000 0.224 42 S C 0.218 174.567 174.600 -0.420 0.000 1.030 42 S CA 1.117 59.221 58.200 -0.160 0.000 0.958 42 S CB -0.263 62.891 63.200 -0.076 0.000 0.811 42 S HN 0.825 nan 8.310 nan 0.000 0.489 43 H N -0.386 118.761 119.070 0.129 0.000 2.851 43 H HA 0.578 5.134 4.556 -0.000 0.000 0.372 43 H C -0.618 174.672 175.328 -0.064 0.000 1.158 43 H CA -0.502 55.556 56.048 0.017 0.000 1.159 43 H CB 1.602 31.354 29.762 -0.018 0.000 1.757 43 H HN 0.058 nan 8.280 nan 0.000 0.546 44 S N 1.526 117.173 115.700 -0.088 0.000 2.617 44 S HA 0.392 4.862 4.470 0.000 0.000 0.283 44 S C -0.992 173.314 174.600 -0.489 0.000 1.189 44 S CA -0.527 57.594 58.200 -0.131 0.000 1.036 44 S CB 0.345 63.539 63.200 -0.009 0.000 1.014 44 S HN 0.619 nan 8.310 nan 0.000 0.522 45 H N 0.585 119.651 119.070 -0.008 0.000 2.961 45 H HA 0.453 5.009 4.556 0.000 0.000 0.371 45 H C 0.808 176.130 175.328 -0.010 0.000 1.190 45 H CA -0.045 55.985 56.048 -0.030 0.000 1.138 45 H CB 1.425 31.125 29.762 -0.104 0.000 1.816 45 H HN 0.983 nan 8.280 nan 0.000 0.551 46 G N 0.971 109.859 108.800 0.147 0.000 2.175 46 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 46 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 46 G C -0.299 174.684 174.900 0.140 0.000 0.982 46 G CA 0.163 45.326 45.100 0.106 0.000 0.641 46 G HN 0.455 nan 8.290 nan 0.000 0.527 47 F N 2.096 122.025 119.950 -0.034 0.000 2.388 47 F HA 0.759 5.286 4.527 0.000 0.000 0.358 47 F C 0.309 176.094 175.800 -0.026 0.000 1.122 47 F CA -2.500 55.474 58.000 -0.044 0.000 1.056 47 F CB 0.924 39.880 39.000 -0.073 0.000 1.155 47 F HN 0.089 nan 8.300 nan 0.000 0.461 48 L N 7.002 128.068 121.223 -0.262 0.000 2.601 48 L HA 0.296 4.636 4.340 0.000 0.000 0.277 48 L C 1.138 177.713 176.870 -0.493 0.000 1.219 48 L CA 1.774 56.427 54.840 -0.310 0.000 0.915 48 L CB 0.211 42.142 42.059 -0.213 0.000 1.160 48 L HN 0.993 nan 8.230 nan 0.000 0.494 49 G N 2.756 111.388 108.800 -0.281 0.000 2.241 49 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 49 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 49 G C 0.613 175.404 174.900 -0.182 0.000 0.998 49 G CA 0.371 45.330 45.100 -0.235 0.000 0.621 49 G HN 0.569 nan 8.290 nan 0.000 0.519 50 Q N 0.357 120.044 119.800 -0.188 0.000 2.084 50 Q HA 0.221 4.562 4.340 0.000 0.000 0.230 50 Q C -0.434 175.568 176.000 0.003 0.000 0.806 50 Q CA -0.099 55.676 55.803 -0.046 0.000 1.083 50 Q CB 0.946 29.721 28.738 0.061 0.000 1.208 50 Q HN 0.554 nan 8.270 nan 0.000 0.462 51 D N 0.253 120.645 120.400 -0.015 0.000 2.358 51 D HA 0.317 4.957 4.640 0.000 0.000 0.258 51 D C 1.238 177.550 176.300 0.019 0.000 1.223 51 D CA 1.570 55.584 54.000 0.023 0.000 0.886 51 D CB 0.305 41.122 40.800 0.028 0.000 1.120 51 D HN 0.406 nan 8.370 nan 0.000 0.482 52 G N 3.104 111.863 108.800 -0.068 0.000 2.213 52 G HA2 -0.270 3.690 3.960 0.000 0.000 0.226 52 G HA3 -0.270 3.690 3.960 0.000 0.000 0.226 52 G C 0.468 175.377 174.900 0.015 0.000 0.992 52 G CA 0.222 45.281 45.100 -0.068 0.000 0.632 52 G HN 0.659 nan 8.290 nan 0.000 0.511 53 K N 1.560 121.983 120.400 0.038 0.000 2.185 53 K HA 0.741 5.061 4.320 0.000 0.000 0.271 53 K C 0.843 177.522 176.600 0.131 0.000 1.013 53 K CA 0.394 56.748 56.287 0.111 0.000 0.943 53 K CB 0.856 33.407 32.500 0.085 0.000 0.998 53 K HN 0.886 nan 8.250 nan 0.000 0.468 54 A N 5.651 128.546 122.820 0.125 0.000 2.511 54 A HA 0.174 4.494 4.320 0.000 0.000 0.242 54 A C -1.613 176.000 177.584 0.048 0.000 1.069 54 A CA -0.920 51.116 52.037 -0.002 0.000 0.763 54 A CB -0.253 18.711 19.000 -0.060 0.000 1.001 54 A HN 0.767 nan 8.150 nan 0.000 0.498 55 P HA -0.132 nan 4.420 nan 0.000 0.217 55 P C 1.584 178.969 177.300 0.142 0.000 1.150 55 P CA 1.889 65.079 63.100 0.149 0.000 0.832 55 P CB -0.053 31.739 31.700 0.154 0.000 0.787 56 G N 0.414 109.247 108.800 0.054 0.000 2.448 56 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 56 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 56 G C 1.478 176.392 174.900 0.024 0.000 1.127 56 G CA 0.455 45.565 45.100 0.017 0.000 0.766 56 G HN 0.315 nan 8.290 nan 0.000 0.552 57 E N 0.060 120.286 120.200 0.043 0.000 2.112 57 E HA 0.008 4.359 4.350 0.000 0.000 0.190 57 E C 2.468 179.115 176.600 0.079 0.000 0.979 57 E CA 0.290 56.718 56.400 0.048 0.000 0.814 57 E CB -0.095 29.635 29.700 0.049 0.000 0.762 57 E HN 0.463 nan 8.360 nan 0.000 0.460 58 I N 1.420 122.069 120.570 0.132 0.000 2.151 58 I HA -0.293 3.877 4.170 0.000 0.000 0.243 58 I C 2.330 178.539 176.117 0.153 0.000 1.080 58 I CA 0.876 62.294 61.300 0.197 0.000 1.339 58 I CB -0.294 37.911 38.000 0.341 0.000 1.039 58 I HN 0.143 nan 8.210 nan 0.000 0.409 59 I N 1.060 121.679 120.570 0.081 0.000 2.226 59 I HA -0.269 3.901 4.170 0.000 0.000 0.245 59 I C 2.856 178.972 176.117 -0.002 0.000 1.100 59 I CA 1.796 63.075 61.300 -0.035 0.000 1.374 59 I CB -1.478 36.440 38.000 -0.136 0.000 1.057 59 I HN 0.206 nan 8.210 nan 0.000 0.413 60 A N 1.036 123.858 122.820 0.004 0.000 1.902 60 A HA -0.215 4.105 4.320 0.000 0.000 0.217 60 A C 2.273 179.859 177.584 0.003 0.000 1.181 60 A CA 1.760 53.791 52.037 -0.011 0.000 0.623 60 A CB -0.650 18.343 19.000 -0.013 0.000 0.818 60 A HN 0.649 nan 8.150 nan 0.000 0.443 61 E N 0.066 120.285 120.200 0.033 0.000 2.152 61 E HA -0.014 4.336 4.350 0.000 0.000 0.192 61 E C 1.982 178.618 176.600 0.061 0.000 0.983 61 E CA 1.011 57.436 56.400 0.042 0.000 0.818 61 E CB -0.400 29.330 29.700 0.049 0.000 0.758 61 E HN 0.439 nan 8.360 nan 0.000 0.467 62 A N 1.975 124.847 122.820 0.086 0.000 1.877 62 A HA -0.141 4.179 4.320 0.000 0.000 0.216 62 A C 2.325 179.978 177.584 0.115 0.000 1.186 62 A CA 1.481 53.586 52.037 0.113 0.000 0.620 62 A CB -0.522 18.552 19.000 0.125 0.000 0.822 62 A HN 0.176 nan 8.150 nan 0.000 0.443 63 R N -0.845 119.700 120.500 0.076 0.000 2.081 63 R HA -0.086 4.254 4.340 0.000 0.000 0.235 63 R C 2.480 178.764 176.300 -0.026 0.000 1.131 63 R CA 1.481 57.606 56.100 0.042 0.000 0.960 63 R CB -0.278 29.979 30.300 -0.071 0.000 0.856 63 R HN 0.489 nan 8.270 nan 0.000 0.436 64 R N 0.422 120.905 120.500 -0.029 0.000 2.096 64 R HA -0.163 4.177 4.340 0.000 0.000 0.235 64 R C 2.322 178.621 176.300 -0.001 0.000 1.127 64 R CA 1.534 57.607 56.100 -0.045 0.000 0.968 64 R CB -0.122 30.159 30.300 -0.033 0.000 0.861 64 R HN 0.384 nan 8.270 nan 0.000 0.440 65 Q N 0.089 119.922 119.800 0.055 0.000 2.083 65 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 65 Q C 2.096 178.206 176.000 0.183 0.000 0.969 65 Q CA 1.165 57.024 55.803 0.094 0.000 0.838 65 Q CB 0.032 28.844 28.738 0.123 0.000 0.900 65 Q HN 0.354 nan 8.270 nan 0.000 0.436 66 I N 0.724 121.452 120.570 0.263 0.000 2.546 66 I HA -0.182 3.988 4.170 0.000 0.000 0.255 66 I C 1.677 178.101 176.117 0.511 0.000 1.163 66 I CA 0.858 62.426 61.300 0.447 0.000 1.457 66 I CB -0.059 38.191 38.000 0.417 0.000 1.092 66 I HN 0.173 nan 8.210 nan 0.000 0.434 67 E N 0.784 121.155 120.200 0.286 0.000 2.409 67 E HA -0.151 4.199 4.350 0.000 0.000 0.198 67 E C 1.899 178.535 176.600 0.061 0.000 1.024 67 E CA 0.449 56.932 56.400 0.138 0.000 0.861 67 E CB 0.005 29.581 29.700 -0.206 0.000 0.788 67 E HN 0.446 nan 8.360 nan 0.000 0.521 68 R N 0.035 120.513 120.500 -0.037 0.000 2.316 68 R HA -0.023 4.317 4.340 0.000 0.000 0.202 68 R C -0.092 175.998 176.300 -0.349 0.000 1.029 68 R CA 0.339 56.310 56.100 -0.216 0.000 1.018 68 R CB 0.062 30.175 30.300 -0.311 0.000 0.888 68 R HN 0.150 nan 8.270 nan 0.000 0.471 69 Y N 1.522 121.859 120.300 0.061 0.000 2.425 69 Y HA 0.161 4.711 4.550 0.001 0.000 0.347 69 Y C -1.341 174.560 175.900 0.002 0.000 0.976 69 Y CA -2.744 55.371 58.100 0.025 0.000 1.190 69 Y CB 0.804 39.271 38.460 0.011 0.000 1.136 69 Y HN -0.049 nan 8.280 nan 0.000 0.517 70 P HA -0.102 nan 4.420 nan 0.000 0.233 70 P C 1.232 178.483 177.300 -0.083 0.000 1.167 70 P CA 1.187 64.293 63.100 0.011 0.000 0.770 70 P CB 0.111 31.826 31.700 0.025 0.000 0.837 71 T N -3.524 111.004 114.554 -0.042 0.000 3.100 71 T HA 0.134 4.485 4.350 0.000 0.000 0.253 71 T C 0.883 175.429 174.700 -0.257 0.000 1.118 71 T CA -0.069 61.975 62.100 -0.094 0.000 1.058 71 T CB -0.692 68.195 68.868 0.032 0.000 0.953 71 T HN -0.026 nan 8.240 nan 0.000 0.515 72 I N 2.686 123.113 120.570 -0.239 0.000 2.379 72 I HA 0.279 4.449 4.170 0.000 0.000 0.290 72 I C -0.121 175.691 176.117 -0.510 0.000 1.063 72 I CA -0.655 60.455 61.300 -0.316 0.000 1.351 72 I CB 0.360 38.233 38.000 -0.213 0.000 1.410 72 I HN 0.253 nan 8.210 nan 0.000 0.505 73 H N 4.568 123.510 119.070 -0.213 0.000 2.502 73 H HA 0.512 5.068 4.556 0.000 0.000 0.338 73 H C -1.373 173.697 175.328 -0.431 0.000 1.155 73 H CA -0.302 55.679 56.048 -0.112 0.000 1.237 73 H CB 1.200 31.006 29.762 0.073 0.000 1.534 73 H HN 0.411 nan 8.280 nan 0.000 0.523 74 W N 1.153 122.491 121.300 0.063 0.000 2.957 74 W HA 0.581 5.241 4.660 0.001 0.000 0.336 74 W C -1.413 175.105 176.519 -0.001 0.000 1.087 74 W CA -0.693 56.652 57.345 -0.001 0.000 1.235 74 W CB 1.177 30.636 29.460 -0.002 0.000 1.399 74 W HN 0.269 nan 8.180 nan 0.000 0.480 75 V N 2.388 122.403 119.914 0.169 0.000 2.638 75 V HA 0.330 4.450 4.120 0.000 0.000 0.306 75 V C -0.429 175.725 176.094 0.100 0.000 1.052 75 V CA -1.239 61.126 62.300 0.108 0.000 0.885 75 V CB 2.021 33.863 31.823 0.033 0.000 0.999 75 V HN 0.482 nan 8.190 nan 0.000 0.424 76 E N 2.830 123.082 120.200 0.086 0.000 2.194 76 E HA 0.651 5.001 4.350 0.000 0.000 0.284 76 E C 0.272 176.897 176.600 0.042 0.000 1.035 76 E CA 0.078 56.515 56.400 0.062 0.000 0.836 76 E CB 1.594 31.322 29.700 0.047 0.000 1.070 76 E HN 0.952 nan 8.360 nan 0.000 0.401 77 G N 2.340 111.162 108.800 0.036 0.000 2.316 77 G HA2 0.207 4.167 3.960 0.000 0.000 0.296 77 G HA3 0.207 4.167 3.960 0.000 0.000 0.296 77 G C -1.668 173.253 174.900 0.036 0.000 1.399 77 G CA -1.065 44.054 45.100 0.031 0.000 0.833 77 G HN 0.409 nan 8.290 nan 0.000 0.565 78 R N 0.188 120.713 120.500 0.042 0.000 2.437 78 R HA 0.619 4.959 4.340 0.000 0.000 0.310 78 R C -0.685 175.661 176.300 0.076 0.000 0.955 78 R CA -0.605 55.534 56.100 0.066 0.000 0.851 78 R CB 1.851 32.193 30.300 0.070 0.000 1.161 78 R HN 0.391 nan 8.270 nan 0.000 0.446 79 V N 4.918 124.896 119.914 0.108 0.000 2.421 79 V HA 0.018 4.138 4.120 0.000 0.000 0.271 79 V C 1.282 177.517 176.094 0.236 0.000 1.031 79 V CA 0.508 62.859 62.300 0.086 0.000 1.032 79 V CB 0.893 32.727 31.823 0.018 0.000 1.009 79 V HN 1.042 nan 8.190 nan 0.000 0.477 80 T N 0.265 114.888 114.554 0.115 0.000 3.037 80 T HA 0.177 4.527 4.350 0.000 0.000 0.251 80 T C 0.244 175.027 174.700 0.138 0.000 1.079 80 T CA 0.144 62.355 62.100 0.185 0.000 1.067 80 T CB 0.266 69.192 68.868 0.096 0.000 0.948 80 T HN 0.605 nan 8.240 nan 0.000 0.496 81 D N -0.401 119.881 120.400 -0.198 0.000 2.654 81 D HA 0.639 5.279 4.640 0.000 0.000 0.231 81 D C -1.901 173.958 176.300 -0.735 0.000 1.239 81 D CA -0.371 53.383 54.000 -0.411 0.000 0.790 81 D CB 1.927 42.656 40.800 -0.119 0.000 1.480 81 D HN 0.339 nan 8.370 nan 0.000 0.442 82 A N 1.771 124.127 122.820 -0.774 0.000 2.488 82 A HA 0.745 5.065 4.320 0.000 0.000 0.295 82 A C -1.237 176.214 177.584 -0.221 0.000 1.045 82 A CA -0.772 50.904 52.037 -0.602 0.000 0.703 82 A CB 1.298 19.654 19.000 -1.073 0.000 1.271 82 A HN 0.595 nan 8.150 nan 0.000 0.400 83 K N 1.089 121.451 120.400 -0.064 0.000 2.507 83 K HA 0.927 5.247 4.320 0.000 0.000 0.284 83 K C 0.207 176.903 176.600 0.159 0.000 1.038 83 K CA -0.443 55.881 56.287 0.063 0.000 0.903 83 K CB 1.382 33.901 32.500 0.031 0.000 1.531 83 K HN 2.438 nan 8.250 nan 0.000 0.430 84 G N -0.117 108.765 108.800 0.137 0.000 2.342 84 G HA2 0.205 4.165 3.960 0.000 0.000 0.220 84 G HA3 0.205 4.165 3.960 0.000 0.000 0.220 84 G C -1.019 173.849 174.900 -0.053 0.000 1.243 84 G CA -0.280 44.826 45.100 0.010 0.000 1.083 84 G HN 1.463 nan 8.290 nan 0.000 0.500 85 S N -1.520 113.914 115.700 -0.445 0.000 2.705 85 S HA 0.710 5.180 4.470 0.000 0.000 0.280 85 S C -0.397 173.641 174.600 -0.936 0.000 1.174 85 S CA -0.024 57.904 58.200 -0.454 0.000 0.823 85 S CB 1.554 64.691 63.200 -0.106 0.000 1.162 85 S HN 1.966 nan 8.310 nan 0.000 0.487 86 F N 2.085 121.748 119.950 -0.478 0.000 2.579 86 F HA 0.329 4.856 4.527 0.000 0.000 0.397 86 F C 1.655 177.282 175.800 -0.289 0.000 1.027 86 F CA 2.056 59.909 58.000 -0.246 0.000 1.217 86 F CB -0.383 38.609 39.000 -0.013 0.000 0.986 86 F HN 1.357 nan 8.300 nan 0.000 0.551 87 G N 3.854 112.263 108.800 -0.653 0.000 2.234 87 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 87 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 87 G C 0.016 174.728 174.900 -0.313 0.000 0.987 87 G CA 0.437 45.270 45.100 -0.445 0.000 0.625 87 G HN 1.017 nan 8.290 nan 0.000 0.532 88 E N -0.529 119.387 120.200 -0.474 0.000 3.074 88 E HA 0.570 4.920 4.350 0.000 0.000 0.287 88 E C -0.902 175.461 176.600 -0.394 0.000 1.194 88 E CA -0.994 55.219 56.400 -0.312 0.000 0.836 88 E CB 0.090 29.674 29.700 -0.194 0.000 1.468 88 E HN 0.138 nan 8.360 nan 0.000 0.383 89 F N 1.521 121.451 119.950 -0.033 0.000 2.397 89 F HA 0.567 5.094 4.527 0.000 0.000 0.331 89 F C 0.457 176.229 175.800 -0.046 0.000 1.090 89 F CA -0.906 57.072 58.000 -0.037 0.000 1.065 89 F CB 1.247 40.222 39.000 -0.040 0.000 1.184 89 F HN 0.285 nan 8.300 nan 0.000 0.499 90 I N 2.583 123.229 120.570 0.126 0.000 2.498 90 I HA 0.465 4.636 4.170 0.000 0.000 0.290 90 I C -1.255 174.834 176.117 -0.046 0.000 1.032 90 I CA -0.917 60.401 61.300 0.029 0.000 1.073 90 I CB 2.076 40.076 38.000 -0.000 0.000 1.251 90 I HN 0.158 nan 8.210 nan 0.000 0.426 91 V N 5.219 125.090 119.914 -0.072 0.000 2.487 91 V HA 0.313 4.433 4.120 0.000 0.000 0.298 91 V C -0.296 175.726 176.094 -0.120 0.000 1.028 91 V CA -0.570 61.633 62.300 -0.162 0.000 0.860 91 V CB 2.083 33.812 31.823 -0.157 0.000 0.991 91 V HN 0.765 nan 8.190 nan 0.000 0.427 92 E N 5.034 125.142 120.200 -0.153 0.000 2.175 92 E HA 0.606 4.956 4.350 0.000 0.000 0.278 92 E C -1.289 175.267 176.600 -0.073 0.000 0.969 92 E CA -0.559 55.788 56.400 -0.088 0.000 0.796 92 E CB 1.390 31.049 29.700 -0.069 0.000 1.104 92 E HN 0.638 nan 8.360 nan 0.000 0.395 93 I N 4.078 124.627 120.570 -0.034 0.000 2.378 93 I HA 0.173 4.343 4.170 0.000 0.000 0.291 93 I C -0.578 175.544 176.117 0.008 0.000 0.992 93 I CA -0.740 60.553 61.300 -0.012 0.000 1.154 93 I CB 1.566 39.559 38.000 -0.012 0.000 1.315 93 I HN 0.682 nan 8.210 nan 0.000 0.448 94 D N 5.137 125.551 120.400 0.023 0.000 2.708 94 D HA -0.197 4.443 4.640 0.000 0.000 0.236 94 D C 1.330 177.644 176.300 0.023 0.000 1.146 94 D CA 1.403 55.419 54.000 0.027 0.000 0.662 94 D CB -1.106 39.708 40.800 0.022 0.000 1.059 94 D HN 1.124 nan 8.370 nan 0.000 0.428 95 G N -1.265 107.550 108.800 0.024 0.000 2.249 95 G HA2 -0.320 3.640 3.960 0.000 0.000 0.273 95 G HA3 -0.320 3.640 3.960 0.000 0.000 0.273 95 G C 0.974 175.881 174.900 0.011 0.000 0.995 95 G CA 1.462 46.573 45.100 0.019 0.000 0.671 95 G HN 0.872 nan 8.290 nan 0.000 0.539 96 G N -0.799 108.006 108.800 0.010 0.000 3.365 96 G HA2 0.534 4.495 3.960 0.000 0.000 0.185 96 G HA3 0.534 4.495 3.960 0.000 0.000 0.185 96 G C 0.388 175.290 174.900 0.004 0.000 1.565 96 G CA 0.231 45.336 45.100 0.008 0.000 0.984 96 G HN 1.090 nan 8.290 nan 0.000 0.604 97 R N -0.121 120.383 120.500 0.007 0.000 3.623 97 R HA -0.189 4.151 4.340 0.000 0.000 0.123 97 R C -0.247 176.054 176.300 0.002 0.000 0.689 97 R CA 0.849 56.955 56.100 0.009 0.000 0.774 97 R CB -0.168 30.140 30.300 0.013 0.000 1.128 97 R HN 0.522 nan 8.270 nan 0.000 0.257 98 R N 2.383 122.887 120.500 0.008 0.000 2.628 98 R HA 0.344 4.684 4.340 0.000 0.000 0.288 98 R C -1.188 175.128 176.300 0.026 0.000 0.980 98 R CA -0.727 55.374 56.100 0.003 0.000 0.891 98 R CB 1.486 31.785 30.300 -0.001 0.000 1.188 98 R HN 0.637 nan 8.270 nan 0.000 0.450 99 E N 1.376 121.595 120.200 0.032 0.000 2.393 99 E HA 0.336 4.686 4.350 0.000 0.000 0.273 99 E C -1.037 175.619 176.600 0.093 0.000 0.918 99 E CA -0.699 55.760 56.400 0.098 0.000 0.773 99 E CB 2.377 32.153 29.700 0.125 0.000 1.275 99 E HN 0.733 nan 8.360 nan 0.000 0.451 100 T N -2.031 112.609 114.554 0.144 0.000 2.916 100 T HA 0.924 5.274 4.350 0.000 0.000 0.292 100 T C -0.561 174.246 174.700 0.179 0.000 1.055 100 T CA -0.861 61.306 62.100 0.112 0.000 1.009 100 T CB 2.031 70.924 68.868 0.042 0.000 1.118 100 T HN 0.553 nan 8.240 nan 0.000 0.497 101 A N 0.226 123.142 122.820 0.159 0.000 2.604 101 A HA 0.805 5.125 4.320 0.000 0.000 0.295 101 A C 0.808 178.499 177.584 0.177 0.000 1.067 101 A CA -0.425 51.722 52.037 0.183 0.000 0.683 101 A CB 0.955 20.066 19.000 0.184 0.000 1.281 101 A HN 1.258 nan 8.150 nan 0.000 0.407 102 G N 0.192 109.055 108.800 0.104 0.000 2.551 102 G HA2 0.305 4.265 3.960 0.000 0.000 0.216 102 G HA3 0.305 4.265 3.960 0.000 0.000 0.216 102 G C 0.570 175.556 174.900 0.143 0.000 1.137 102 G CA 0.395 45.506 45.100 0.018 0.000 0.798 102 G HN 0.581 nan 8.290 nan 0.000 0.536 103 R N -0.802 119.822 120.500 0.207 0.000 2.808 103 R HA 0.616 4.957 4.340 0.000 0.000 0.272 103 R C -1.403 174.921 176.300 0.040 0.000 0.995 103 R CA -0.670 55.556 56.100 0.210 0.000 0.917 103 R CB 1.502 31.924 30.300 0.203 0.000 1.217 103 R HN 0.010 nan 8.270 nan 0.000 0.471 104 L N 2.351 123.491 121.223 -0.139 0.000 2.362 104 L HA 0.634 4.974 4.340 0.000 0.000 0.271 104 L C -0.283 176.605 176.870 0.030 0.000 1.002 104 L CA -0.873 53.859 54.840 -0.180 0.000 0.818 104 L CB 1.999 43.777 42.059 -0.468 0.000 1.298 104 L HN 0.403 nan 8.230 nan 0.000 0.420 105 I N 3.686 124.272 120.570 0.027 0.000 2.436 105 I HA 0.369 4.539 4.170 0.000 0.000 0.289 105 I C -0.678 175.469 176.117 0.049 0.000 1.010 105 I CA -0.502 60.849 61.300 0.085 0.000 1.098 105 I CB 2.057 40.085 38.000 0.047 0.000 1.266 105 I HN 0.346 nan 8.210 nan 0.000 0.434 106 L N 6.293 127.562 121.223 0.075 0.000 2.265 106 L HA 0.620 4.960 4.340 0.000 0.000 0.289 106 L C 0.476 177.385 176.870 0.064 0.000 1.033 106 L CA -0.215 54.676 54.840 0.086 0.000 0.814 106 L CB 1.428 43.544 42.059 0.095 0.000 1.203 106 L HN 0.761 nan 8.230 nan 0.000 0.423 107 A N 3.470 126.323 122.820 0.056 0.000 2.843 107 A HA 0.390 4.710 4.320 0.000 0.000 0.248 107 A C 0.618 178.224 177.584 0.038 0.000 0.904 107 A CA -0.361 51.700 52.037 0.039 0.000 1.091 107 A CB 0.181 19.194 19.000 0.022 0.000 1.208 107 A HN 0.759 nan 8.150 nan 0.000 0.476 108 M N 0.033 119.656 119.600 0.038 0.000 2.595 108 M HA 0.304 4.784 4.480 0.000 0.000 0.248 108 M C 1.381 177.694 176.300 0.021 0.000 1.119 108 M CA 1.425 56.743 55.300 0.030 0.000 1.079 108 M CB -0.160 32.446 32.600 0.009 0.000 1.472 108 M HN 0.941 nan 8.290 nan 0.000 0.501 109 G N 0.491 109.308 108.800 0.028 0.000 2.697 109 G HA2 -0.102 3.858 3.960 0.000 0.000 0.240 109 G HA3 -0.102 3.858 3.960 0.000 0.000 0.240 109 G C -0.430 174.480 174.900 0.018 0.000 1.346 109 G CA -0.353 44.770 45.100 0.039 0.000 0.887 109 G HN 0.901 nan 8.290 nan 0.000 0.569 110 V N -4.574 115.356 119.914 0.028 0.000 3.130 110 V HA 0.956 5.076 4.120 0.000 0.000 0.310 110 V C 0.118 176.228 176.094 0.028 0.000 1.158 110 V CA 0.008 62.313 62.300 0.009 0.000 1.029 110 V CB 1.697 33.522 31.823 0.003 0.000 1.057 110 V HN 1.469 nan 8.190 nan 0.000 0.436 111 T N 1.527 116.084 114.554 0.005 0.000 2.855 111 T HA 0.464 4.814 4.350 0.000 0.000 0.281 111 T C -0.967 173.716 174.700 -0.029 0.000 1.007 111 T CA -0.236 61.873 62.100 0.015 0.000 1.009 111 T CB 1.139 70.005 68.868 -0.002 0.000 0.983 111 T HN 0.846 nan 8.240 nan 0.000 0.455 112 D N 2.688 123.059 120.400 -0.048 0.000 2.280 112 D HA 0.146 4.787 4.640 0.000 0.000 0.243 112 D C -0.021 176.112 176.300 -0.277 0.000 1.129 112 D CA -0.079 53.822 54.000 -0.166 0.000 0.848 112 D CB 1.348 42.023 40.800 -0.208 0.000 1.107 112 D HN 0.521 nan 8.370 nan 0.000 0.471 113 E N 3.537 123.598 120.200 -0.232 0.000 2.134 113 E HA 0.315 4.665 4.350 0.000 0.000 0.278 113 E C -0.688 175.744 176.600 -0.279 0.000 0.959 113 E CA -0.548 55.713 56.400 -0.231 0.000 0.783 113 E CB 0.802 30.416 29.700 -0.143 0.000 1.095 113 E HN 0.363 nan 8.360 nan 0.000 0.399 114 L N 4.847 125.862 121.223 -0.347 0.000 2.352 114 L HA 0.516 4.856 4.340 0.000 0.000 0.269 114 L C -1.952 174.792 176.870 -0.210 0.000 1.034 114 L CA -2.377 52.249 54.840 -0.356 0.000 0.806 114 L CB 0.889 42.632 42.059 -0.527 0.000 1.244 114 L HN 0.511 nan 8.230 nan 0.000 0.447 115 P HA 0.009 nan 4.420 nan 0.000 0.267 115 P C -0.939 176.294 177.300 -0.111 0.000 1.200 115 P CA -0.096 62.945 63.100 -0.098 0.000 0.772 115 P CB 0.349 32.014 31.700 -0.057 0.000 0.855 116 E N 1.641 121.789 120.200 -0.087 0.000 1.802 116 E HA 0.223 4.573 4.350 0.000 0.000 0.265 116 E C -0.382 176.173 176.600 -0.075 0.000 1.168 116 E CA 0.059 56.409 56.400 -0.084 0.000 1.033 116 E CB -0.551 29.108 29.700 -0.068 0.000 1.095 116 E HN 0.338 nan 8.360 nan 0.000 0.436 117 I N 2.041 122.560 120.570 -0.086 0.000 2.447 117 I HA 0.308 4.478 4.170 0.000 0.000 0.287 117 I C 0.230 176.296 176.117 -0.085 0.000 1.023 117 I CA -1.047 60.204 61.300 -0.082 0.000 1.083 117 I CB 1.725 39.673 38.000 -0.088 0.000 1.245 117 I HN 0.318 nan 8.210 nan 0.000 0.434 118 A N 4.368 127.144 122.820 -0.073 0.000 2.587 118 A HA 0.378 4.698 4.320 0.000 0.000 0.235 118 A C 1.384 178.922 177.584 -0.076 0.000 1.044 118 A CA 1.081 53.077 52.037 -0.068 0.000 0.754 118 A CB -0.372 18.595 19.000 -0.055 0.000 0.968 118 A HN 1.351 nan 8.150 nan 0.000 0.509 119 G N 1.106 109.860 108.800 -0.075 0.000 2.225 119 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 119 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 119 G C 0.945 175.787 174.900 -0.096 0.000 0.988 119 G CA 0.700 45.753 45.100 -0.079 0.000 0.625 119 G HN 1.279 nan 8.290 nan 0.000 0.527 120 L N -0.062 121.099 121.223 -0.104 0.000 2.023 120 L HA 0.200 4.540 4.340 0.000 0.000 0.205 120 L C 2.811 179.613 176.870 -0.112 0.000 1.073 120 L CA 2.315 57.089 54.840 -0.110 0.000 0.745 120 L CB -0.302 41.688 42.059 -0.114 0.000 0.900 120 L HN 0.284 nan 8.230 nan 0.000 0.435 121 R N 0.787 121.203 120.500 -0.139 0.000 2.091 121 R HA -0.250 4.090 4.340 0.000 0.000 0.238 121 R C 2.200 178.435 176.300 -0.108 0.000 1.136 121 R CA 2.170 58.169 56.100 -0.170 0.000 0.959 121 R CB -0.546 29.649 30.300 -0.176 0.000 0.856 121 R HN 0.705 nan 8.270 nan 0.000 0.437 122 E N -0.326 119.825 120.200 -0.082 0.000 2.265 122 E HA -0.220 4.130 4.350 0.000 0.000 0.196 122 E C 1.453 178.016 176.600 -0.061 0.000 0.996 122 E CA 1.136 57.504 56.400 -0.054 0.000 0.832 122 E CB -0.177 29.496 29.700 -0.044 0.000 0.756 122 E HN 0.343 nan 8.360 nan 0.000 0.491 123 R N -0.134 120.310 120.500 -0.094 0.000 2.334 123 R HA 0.109 4.449 4.340 0.000 0.000 0.216 123 R C 0.280 176.457 176.300 -0.205 0.000 0.905 123 R CA -0.293 55.712 56.100 -0.158 0.000 1.064 123 R CB 0.073 30.249 30.300 -0.206 0.000 1.046 123 R HN 0.287 nan 8.270 nan 0.000 0.508 124 W N 1.475 122.547 121.300 -0.381 0.000 2.308 124 W HA 0.036 4.696 4.660 0.001 0.000 0.324 124 W C 0.486 176.748 176.519 -0.428 0.000 1.387 124 W CA 1.464 58.523 57.345 -0.478 0.000 1.250 124 W CB 0.576 29.702 29.460 -0.556 0.000 1.257 124 W HN 0.481 nan 8.180 nan 0.000 0.554 125 G N 2.323 110.519 108.800 -1.008 0.000 2.199 125 G HA2 -0.381 3.579 3.960 0.000 0.000 0.254 125 G HA3 -0.381 3.579 3.960 0.000 0.000 0.254 125 G C 0.797 175.417 174.900 -0.467 0.000 0.982 125 G CA 0.816 45.479 45.100 -0.729 0.000 0.632 125 G HN 0.892 nan 8.290 nan 0.000 0.529 126 S N -1.714 113.677 115.700 -0.515 0.000 2.665 126 S HA 0.692 5.162 4.470 0.000 0.000 0.240 126 S C 1.828 176.306 174.600 -0.204 0.000 1.081 126 S CA 1.252 59.335 58.200 -0.196 0.000 0.887 126 S CB 0.453 63.607 63.200 -0.077 0.000 0.805 126 S HN 1.740 nan 8.310 nan 0.000 0.486 127 A N 0.392 122.869 122.820 -0.572 0.000 2.530 127 A HA 0.685 5.005 4.320 0.000 0.000 0.214 127 A C -0.033 177.182 177.584 -0.615 0.000 1.352 127 A CA 0.049 51.796 52.037 -0.482 0.000 1.035 127 A CB 0.834 19.350 19.000 -0.805 0.000 1.296 127 A HN 0.342 nan 8.150 nan 0.000 0.563 128 V N 1.193 120.545 119.914 -0.938 0.000 2.487 128 V HA 0.705 4.825 4.120 0.000 0.000 0.298 128 V C -0.934 174.481 176.094 -1.131 0.000 1.028 128 V CA -0.385 61.504 62.300 -0.686 0.000 0.860 128 V CB 0.940 32.638 31.823 -0.208 0.000 0.991 128 V HN 0.322 nan 8.190 nan 0.000 0.427 129 F N 2.262 121.917 119.950 -0.492 0.000 2.706 129 F HA 0.541 5.068 4.527 0.000 0.000 0.328 129 F C 0.959 176.746 175.800 -0.021 0.000 1.123 129 F CA -0.742 56.926 58.000 -0.553 0.000 0.978 129 F CB 1.392 40.023 39.000 -0.616 0.000 1.404 129 F HN 0.658 nan 8.300 nan 0.000 0.497 130 H N -0.869 118.377 119.070 0.293 0.000 3.017 130 H HA 0.221 4.777 4.556 0.000 0.000 0.255 130 H C -0.319 175.338 175.328 0.548 0.000 0.990 130 H CA 0.098 56.450 56.048 0.506 0.000 1.205 130 H CB 0.402 30.439 29.762 0.457 0.000 1.460 130 H HN 0.450 nan 8.280 nan 0.000 0.478 131 C N 4.920 124.173 119.300 -0.079 0.000 2.356 131 C HA 0.409 4.869 4.460 0.000 0.000 0.324 131 C C -1.426 173.484 174.990 -0.133 0.000 1.167 131 C CA -1.936 56.902 59.018 -0.300 0.000 1.420 131 C CB 1.291 28.657 27.740 -0.625 0.000 2.036 131 C HN 0.192 nan 8.230 nan 0.000 0.435 132 P HA -0.135 nan 4.420 nan 0.000 0.218 132 P C 0.846 177.477 177.300 -1.116 0.000 1.148 132 P CA 1.642 63.944 63.100 -1.330 0.000 0.822 132 P CB 0.017 30.433 31.700 -2.140 0.000 0.784 133 Y N -0.268 119.788 120.300 -0.407 0.000 2.242 133 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 133 Y C 2.889 178.712 175.900 -0.129 0.000 1.137 133 Y CA 0.845 58.908 58.100 -0.061 0.000 1.181 133 Y CB -1.637 36.847 38.460 0.041 0.000 0.989 133 Y HN 0.032 nan 8.280 nan 0.000 0.527 134 C N -1.312 117.955 119.300 -0.055 0.000 2.453 134 C HA -0.164 4.296 4.460 0.000 0.000 0.277 134 C C 1.590 176.175 174.990 -0.676 0.000 1.262 134 C CA 1.503 60.367 59.018 -0.255 0.000 1.718 134 C CB -1.094 26.574 27.740 -0.120 0.000 2.031 134 C HN 0.600 nan 8.230 nan 0.000 0.480 135 H N -1.618 117.351 119.070 -0.167 0.000 3.230 135 H HA 0.229 4.785 4.556 0.000 0.000 0.259 135 H C 1.878 177.018 175.328 -0.312 0.000 1.195 135 H CA 0.538 56.353 56.048 -0.388 0.000 1.112 135 H CB -0.047 29.108 29.762 -1.012 0.000 1.638 135 H HN 0.372 nan 8.280 nan 0.000 0.624 136 G N -0.018 108.624 108.800 -0.264 0.000 2.403 136 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 136 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 136 G C 1.345 176.295 174.900 0.082 0.000 1.154 136 G CA 0.460 45.361 45.100 -0.331 0.000 0.784 136 G HN 0.406 nan 8.290 nan 0.000 0.538 137 Y N 1.628 121.968 120.300 0.067 0.000 2.165 137 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 137 Y C 2.531 178.444 175.900 0.022 0.000 1.155 137 Y CA 2.072 60.250 58.100 0.130 0.000 1.164 137 Y CB 0.115 38.585 38.460 0.016 0.000 0.978 137 Y HN 0.239 nan 8.280 nan 0.000 0.513 138 E N 0.110 120.350 120.200 0.067 0.000 2.478 138 E HA -0.029 4.321 4.350 0.000 0.000 0.198 138 E C 1.700 178.297 176.600 -0.006 0.000 1.046 138 E CA 0.466 56.878 56.400 0.021 0.000 0.870 138 E CB -0.291 29.434 29.700 0.042 0.000 0.818 138 E HN 0.530 nan 8.360 nan 0.000 0.527 139 L N 0.321 121.548 121.223 0.007 0.000 2.622 139 L HA -0.029 4.311 4.340 0.000 0.000 0.233 139 L C 0.383 177.243 176.870 -0.016 0.000 1.156 139 L CA 0.183 55.044 54.840 0.035 0.000 0.866 139 L CB -0.389 41.733 42.059 0.105 0.000 0.980 139 L HN 0.125 nan 8.230 nan 0.000 0.448 140 D N 1.501 121.837 120.400 -0.107 0.000 2.708 140 D HA -0.270 4.371 4.640 0.000 0.000 0.236 140 D C 0.535 176.773 176.300 -0.104 0.000 1.146 140 D CA 0.745 54.651 54.000 -0.157 0.000 0.662 140 D CB -0.757 39.980 40.800 -0.104 0.000 1.059 140 D HN 0.589 nan 8.370 nan 0.000 0.428 141 Q N -3.009 116.742 119.800 -0.082 0.000 2.480 141 Q HA -0.234 4.106 4.340 0.000 0.000 0.265 141 Q C 0.939 176.932 176.000 -0.010 0.000 1.072 141 Q CA 0.978 56.755 55.803 -0.044 0.000 1.018 141 Q CB -1.802 26.888 28.738 -0.080 0.000 1.433 141 Q HN 0.643 nan 8.270 nan 0.000 0.513 142 G N 0.857 109.664 108.800 0.011 0.000 2.525 142 G HA2 0.265 4.225 3.960 0.000 0.000 0.276 142 G HA3 0.265 4.225 3.960 0.000 0.000 0.276 142 G C -0.184 174.750 174.900 0.057 0.000 1.388 142 G CA -0.705 44.414 45.100 0.031 0.000 1.050 142 G HN 0.092 nan 8.290 nan 0.000 0.520 143 K N -0.447 119.995 120.400 0.070 0.000 2.322 143 K HA 0.399 4.719 4.320 0.000 0.000 0.283 143 K C -0.503 176.178 176.600 0.134 0.000 1.042 143 K CA 0.342 56.682 56.287 0.089 0.000 0.958 143 K CB 1.135 33.688 32.500 0.088 0.000 0.984 143 K HN 0.205 nan 8.250 nan 0.000 0.473 144 I N 1.299 121.958 120.570 0.147 0.000 2.545 144 I HA 0.317 4.487 4.170 0.000 0.000 0.292 144 I C 0.219 176.477 176.117 0.235 0.000 1.040 144 I CA -0.865 60.561 61.300 0.209 0.000 1.068 144 I CB 2.278 40.396 38.000 0.198 0.000 1.251 144 I HN 0.660 nan 8.210 nan 0.000 0.424 145 G N 4.479 113.471 108.800 0.321 0.000 2.400 145 G HA2 0.649 4.609 3.960 0.000 0.000 0.333 145 G HA3 0.649 4.609 3.960 0.000 0.000 0.333 145 G C -1.183 173.962 174.900 0.408 0.000 1.143 145 G CA -0.399 44.961 45.100 0.434 0.000 0.914 145 G HN 0.318 nan 8.290 nan 0.000 0.480 146 V N 2.833 123.006 119.914 0.433 0.000 2.443 146 V HA 0.352 4.472 4.120 0.000 0.000 0.293 146 V C -0.190 176.232 176.094 0.547 0.000 1.021 146 V CA -0.535 61.995 62.300 0.383 0.000 0.848 146 V CB 1.383 33.315 31.823 0.181 0.000 0.998 146 V HN 0.626 nan 8.190 nan 0.000 0.424 147 I N 4.178 125.004 120.570 0.427 0.000 2.315 147 I HA 0.529 4.699 4.170 0.000 0.000 0.291 147 I C 0.916 177.246 176.117 0.355 0.000 1.006 147 I CA -0.415 61.094 61.300 0.348 0.000 1.265 147 I CB 1.602 39.708 38.000 0.177 0.000 1.387 147 I HN 0.697 nan 8.210 nan 0.000 0.475 148 A N 4.931 127.945 122.820 0.324 0.000 2.524 148 A HA 0.457 4.778 4.320 0.000 0.000 0.250 148 A C 0.828 178.525 177.584 0.188 0.000 1.078 148 A CA 0.403 52.628 52.037 0.313 0.000 0.761 148 A CB 0.288 19.410 19.000 0.203 0.000 1.012 148 A HN 0.962 nan 8.150 nan 0.000 0.500 149 A N 1.948 124.879 122.820 0.185 0.000 2.498 149 A HA 0.551 4.872 4.320 0.000 0.000 0.238 149 A C 0.756 178.394 177.584 0.090 0.000 1.225 149 A CA 0.851 52.952 52.037 0.107 0.000 0.978 149 A CB -0.132 18.920 19.000 0.085 0.000 1.142 149 A HN 1.940 nan 8.150 nan 0.000 0.552 150 S N -1.868 113.903 115.700 0.119 0.000 2.656 150 S HA 0.604 5.074 4.470 0.000 0.000 0.273 150 S C -2.720 171.942 174.600 0.103 0.000 1.168 150 S CA -0.701 57.553 58.200 0.089 0.000 0.817 150 S CB 1.071 64.316 63.200 0.074 0.000 1.146 150 S HN -0.154 nan 8.310 nan 0.000 0.475 151 P HA -0.012 nan 4.420 nan 0.000 0.215 151 P C 1.372 178.727 177.300 0.093 0.000 1.157 151 P CA 1.495 64.639 63.100 0.073 0.000 0.868 151 P CB -0.144 31.583 31.700 0.044 0.000 0.788 152 M N -1.158 118.490 119.600 0.080 0.000 2.771 152 M HA -0.073 4.407 4.480 0.000 0.000 0.246 152 M C 1.709 178.110 176.300 0.168 0.000 1.054 152 M CA 0.615 55.973 55.300 0.096 0.000 1.068 152 M CB -0.556 32.075 32.600 0.052 0.000 1.452 152 M HN -0.066 nan 8.290 nan 0.000 0.549 153 A N 1.008 123.950 122.820 0.202 0.000 1.908 153 A HA -0.178 4.142 4.320 0.000 0.000 0.218 153 A C 1.989 179.627 177.584 0.090 0.000 1.181 153 A CA 1.576 53.781 52.037 0.280 0.000 0.627 153 A CB -0.608 18.665 19.000 0.455 0.000 0.818 153 A HN 0.532 nan 8.150 nan 0.000 0.445 154 I N -1.429 119.183 120.570 0.070 0.000 2.394 154 I HA -0.222 3.948 4.170 0.000 0.000 0.251 154 I C 2.546 178.597 176.117 -0.110 0.000 1.136 154 I CA 1.360 62.577 61.300 -0.139 0.000 1.425 154 I CB -0.496 37.529 38.000 0.041 0.000 1.079 154 I HN 0.556 nan 8.210 nan 0.000 0.425 155 H N 0.684 119.728 119.070 -0.043 0.000 2.321 155 H HA -0.266 4.290 4.556 0.000 0.000 0.300 155 H C 2.185 177.518 175.328 0.009 0.000 1.087 155 H CA 2.116 58.158 56.048 -0.009 0.000 1.319 155 H CB -0.253 29.527 29.762 0.030 0.000 1.379 155 H HN 0.466 nan 8.280 nan 0.000 0.501 156 H N -0.166 118.889 119.070 -0.026 0.000 2.389 156 H HA -0.063 4.493 4.556 0.000 0.000 0.299 156 H C 2.208 177.405 175.328 -0.218 0.000 1.081 156 H CA 0.896 56.897 56.048 -0.078 0.000 1.345 156 H CB 0.237 30.032 29.762 0.057 0.000 1.393 156 H HN 0.485 nan 8.280 nan 0.000 0.520 157 A N 0.955 123.573 122.820 -0.337 0.000 1.902 157 A HA -0.114 4.206 4.320 0.000 0.000 0.217 157 A C 2.414 179.793 177.584 -0.342 0.000 1.181 157 A CA 1.046 52.773 52.037 -0.518 0.000 0.623 157 A CB -0.725 17.522 19.000 -1.254 0.000 0.818 157 A HN 0.416 nan 8.150 nan 0.000 0.443 158 L N -1.018 120.028 121.223 -0.296 0.000 2.456 158 L HA -0.086 4.254 4.340 0.000 0.000 0.224 158 L C 2.538 179.298 176.870 -0.182 0.000 1.148 158 L CA 0.614 55.327 54.840 -0.211 0.000 0.825 158 L CB -0.366 41.586 42.059 -0.178 0.000 0.937 158 L HN 0.435 nan 8.230 nan 0.000 0.450 159 M N -1.401 118.077 119.600 -0.203 0.000 2.287 159 M HA -0.097 4.383 4.480 0.000 0.000 0.266 159 M C 1.887 178.198 176.300 0.019 0.000 1.079 159 M CA 1.010 56.249 55.300 -0.100 0.000 1.146 159 M CB -0.028 32.512 32.600 -0.101 0.000 1.374 159 M HN 0.158 nan 8.290 nan 0.000 0.435 160 L N 0.186 121.352 121.223 -0.095 0.000 2.275 160 L HA -0.048 4.293 4.340 0.000 0.000 0.215 160 L C -0.602 176.304 176.870 0.059 0.000 1.119 160 L CA 1.591 56.404 54.840 -0.043 0.000 0.790 160 L CB -2.323 39.575 42.059 -0.268 0.000 0.919 160 L HN 0.074 nan 8.230 nan 0.000 0.443 161 P HA -0.160 nan 4.420 nan 0.000 0.217 161 P C 0.942 178.207 177.300 -0.059 0.000 1.148 161 P CA 1.183 64.264 63.100 -0.032 0.000 0.828 161 P CB 0.084 31.746 31.700 -0.063 0.000 0.783 162 D N -2.574 117.759 120.400 -0.113 0.000 2.350 162 D HA -0.123 4.517 4.640 0.000 0.000 0.216 162 D C 1.353 177.375 176.300 -0.464 0.000 0.968 162 D CA 0.776 54.566 54.000 -0.349 0.000 0.894 162 D CB -0.358 40.085 40.800 -0.595 0.000 0.909 162 D HN 0.369 nan 8.370 nan 0.000 0.520 163 W N 0.325 121.525 121.300 -0.167 0.000 2.993 163 W HA 0.366 5.026 4.660 -0.000 0.000 0.290 163 W C 0.958 177.406 176.519 -0.119 0.000 1.203 163 W CA 0.357 57.607 57.345 -0.157 0.000 1.582 163 W CB 1.041 30.372 29.460 -0.214 0.000 1.033 163 W HN -0.122 nan 8.180 nan 0.000 0.594 164 G N 0.397 109.252 108.800 0.092 0.000 2.321 164 G HA2 0.061 4.021 3.960 0.000 0.000 0.296 164 G HA3 0.061 4.021 3.960 0.000 0.000 0.296 164 G C -1.477 173.440 174.900 0.027 0.000 1.287 164 G CA -0.813 44.314 45.100 0.045 0.000 0.846 164 G HN -0.269 nan 8.290 nan 0.000 0.508 165 E N 1.082 121.296 120.200 0.024 0.000 2.180 165 E HA 0.454 4.804 4.350 0.000 0.000 0.283 165 E C -0.274 176.344 176.600 0.029 0.000 1.061 165 E CA 0.065 56.473 56.400 0.014 0.000 0.861 165 E CB 1.152 30.858 29.700 0.009 0.000 1.056 165 E HN 0.341 nan 8.360 nan 0.000 0.407 166 T N 2.573 117.135 114.554 0.013 0.000 2.829 166 T HA 0.382 4.732 4.350 0.000 0.000 0.282 166 T C -0.063 174.636 174.700 -0.002 0.000 0.990 166 T CA -0.414 61.697 62.100 0.019 0.000 1.028 166 T CB 1.039 69.900 68.868 -0.010 0.000 0.951 166 T HN 0.183 nan 8.240 nan 0.000 0.460 167 T N 3.700 118.250 114.554 -0.005 0.000 2.792 167 T HA 0.452 4.802 4.350 0.000 0.000 0.280 167 T C -1.025 173.581 174.700 -0.156 0.000 0.990 167 T CA -0.501 61.502 62.100 -0.161 0.000 0.960 167 T CB 0.426 69.096 68.868 -0.330 0.000 0.939 167 T HN 0.427 nan 8.240 nan 0.000 0.439 168 F N 4.521 124.281 119.950 -0.317 0.000 2.385 168 F HA 0.588 5.115 4.527 0.000 0.000 0.360 168 F C -1.353 174.282 175.800 -0.275 0.000 1.122 168 F CA -2.317 55.576 58.000 -0.179 0.000 1.090 168 F CB 0.060 39.015 39.000 -0.076 0.000 1.150 168 F HN 0.449 nan 8.300 nan 0.000 0.472 169 F N 4.979 124.865 119.950 -0.107 0.000 2.335 169 F HA 0.188 4.715 4.527 0.000 0.000 0.365 169 F C 1.638 177.169 175.800 -0.449 0.000 1.122 169 F CA -0.326 57.545 58.000 -0.215 0.000 1.151 169 F CB 0.960 39.930 39.000 -0.051 0.000 1.282 169 F HN 0.582 nan 8.300 nan 0.000 0.513 170 T N -1.674 112.595 114.554 -0.476 0.000 2.995 170 T HA -0.141 4.209 4.350 0.000 0.000 0.269 170 T C 1.251 175.866 174.700 -0.143 0.000 1.091 170 T CA 0.775 62.587 62.100 -0.480 0.000 1.128 170 T CB -0.383 68.253 68.868 -0.386 0.000 0.891 170 T HN 0.534 nan 8.240 nan 0.000 0.492 171 N N 1.160 119.829 118.700 -0.051 0.000 2.696 171 N HA -0.196 4.544 4.740 0.000 0.000 0.249 171 N C 1.030 176.531 175.510 -0.014 0.000 1.090 171 N CA 1.352 54.398 53.050 -0.007 0.000 0.716 171 N CB -1.617 36.876 38.487 0.009 0.000 1.020 171 N HN 1.021 nan 8.380 nan 0.000 0.548 172 G N -1.540 107.247 108.800 -0.023 0.000 2.196 172 G HA2 -0.335 3.626 3.960 0.000 0.000 0.268 172 G HA3 -0.335 3.626 3.960 0.000 0.000 0.268 172 G C 0.918 175.815 174.900 -0.005 0.000 0.975 172 G CA 0.476 45.568 45.100 -0.014 0.000 0.648 172 G HN 0.418 nan 8.290 nan 0.000 0.538 173 I N 0.160 120.729 120.570 -0.002 0.000 2.703 173 I HA 0.216 4.386 4.170 0.000 0.000 0.259 173 I C 1.456 177.594 176.117 0.036 0.000 1.151 173 I CA 1.513 62.827 61.300 0.022 0.000 1.470 173 I CB -0.197 37.830 38.000 0.044 0.000 1.112 173 I HN 0.596 nan 8.210 nan 0.000 0.437 174 V N -1.416 118.516 119.914 0.029 0.000 3.012 174 V HA 0.665 4.785 4.120 0.000 0.000 0.307 174 V C -1.325 174.791 176.094 0.036 0.000 1.166 174 V CA -0.820 61.517 62.300 0.061 0.000 0.974 174 V CB 2.451 34.361 31.823 0.144 0.000 1.040 174 V HN 0.078 nan 8.190 nan 0.000 0.428 175 E N 3.444 123.676 120.200 0.052 0.000 2.279 175 E HA 0.659 5.010 4.350 0.000 0.000 0.252 175 E C -2.819 173.823 176.600 0.070 0.000 0.894 175 E CA -1.359 55.065 56.400 0.041 0.000 0.785 175 E CB 1.582 31.294 29.700 0.020 0.000 1.237 175 E HN 0.768 nan 8.360 nan 0.000 0.418 176 P HA 0.073 nan 4.420 nan 0.000 0.269 176 P C -0.515 176.838 177.300 0.088 0.000 1.215 176 P CA -0.358 62.821 63.100 0.131 0.000 0.780 176 P CB 0.574 32.389 31.700 0.192 0.000 0.898 177 D N 0.034 120.484 120.400 0.083 0.000 2.451 177 D HA 0.353 4.993 4.640 0.000 0.000 0.259 177 D C 1.154 177.499 176.300 0.075 0.000 1.201 177 D CA -0.628 53.405 54.000 0.055 0.000 1.028 177 D CB -0.002 40.826 40.800 0.046 0.000 1.095 177 D HN 0.226 nan 8.370 nan 0.000 0.539 178 A N -0.083 122.766 122.820 0.048 0.000 1.908 178 A HA -0.216 4.105 4.320 0.000 0.000 0.218 178 A C 1.693 179.345 177.584 0.114 0.000 1.181 178 A CA 1.792 53.870 52.037 0.068 0.000 0.627 178 A CB -0.824 18.198 19.000 0.036 0.000 0.818 178 A HN 0.603 nan 8.150 nan 0.000 0.445 179 D N -0.568 119.879 120.400 0.079 0.000 2.117 179 D HA -0.123 4.517 4.640 0.000 0.000 0.198 179 D C 2.228 178.575 176.300 0.079 0.000 0.982 179 D CA 1.369 55.411 54.000 0.070 0.000 0.828 179 D CB -0.380 40.450 40.800 0.050 0.000 0.967 179 D HN 0.630 nan 8.370 nan 0.000 0.464 180 Q N -0.536 119.320 119.800 0.093 0.000 2.124 180 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 180 Q C 2.145 178.219 176.000 0.124 0.000 0.977 180 Q CA 0.909 56.771 55.803 0.098 0.000 0.850 180 Q CB -0.163 28.642 28.738 0.111 0.000 0.901 180 Q HN 0.522 nan 8.270 nan 0.000 0.429 181 H N 0.079 119.177 119.070 0.046 0.000 2.353 181 H HA -0.084 4.472 4.556 0.000 0.000 0.300 181 H C 1.812 177.157 175.328 0.029 0.000 1.090 181 H CA 1.466 57.539 56.048 0.043 0.000 1.327 181 H CB 0.253 30.035 29.762 0.034 0.000 1.383 181 H HN 0.278 nan 8.280 nan 0.000 0.508 182 A N 0.969 123.821 122.820 0.053 0.000 1.929 182 A HA -0.085 4.235 4.320 0.000 0.000 0.216 182 A C 2.457 180.016 177.584 -0.043 0.000 1.176 182 A CA 0.986 53.010 52.037 -0.021 0.000 0.628 182 A CB -0.621 18.404 19.000 0.041 0.000 0.816 182 A HN 0.388 nan 8.150 nan 0.000 0.444 183 L N -0.120 121.095 121.223 -0.013 0.000 2.027 183 L HA -0.056 4.284 4.340 0.000 0.000 0.206 183 L C 2.348 179.192 176.870 -0.044 0.000 1.074 183 L CA 1.523 56.350 54.840 -0.021 0.000 0.745 183 L CB -0.670 41.387 42.059 -0.004 0.000 0.898 183 L HN 0.406 nan 8.230 nan 0.000 0.433 184 L N -0.846 120.352 121.223 -0.041 0.000 2.043 184 L HA -0.268 4.072 4.340 0.000 0.000 0.212 184 L C 2.626 179.449 176.870 -0.077 0.000 1.075 184 L CA 1.411 56.221 54.840 -0.050 0.000 0.752 184 L CB -0.973 41.086 42.059 0.000 0.000 0.891 184 L HN 0.358 nan 8.230 nan 0.000 0.432 185 A N -0.145 122.602 122.820 -0.122 0.000 1.877 185 A HA -0.148 4.172 4.320 0.000 0.000 0.216 185 A C 2.532 180.068 177.584 -0.081 0.000 1.186 185 A CA 1.744 53.706 52.037 -0.125 0.000 0.620 185 A CB -0.786 18.103 19.000 -0.186 0.000 0.822 185 A HN 0.398 nan 8.150 nan 0.000 0.443 186 A N -0.705 122.074 122.820 -0.069 0.000 1.930 186 A HA -0.109 4.211 4.320 0.000 0.000 0.217 186 A C 1.972 179.526 177.584 -0.050 0.000 1.175 186 A CA 1.305 53.312 52.037 -0.051 0.000 0.627 186 A CB -0.354 18.622 19.000 -0.040 0.000 0.815 186 A HN 0.324 nan 8.150 nan 0.000 0.443 187 R N -0.735 119.732 120.500 -0.055 0.000 2.323 187 R HA 0.088 4.428 4.340 0.000 0.000 0.198 187 R C 1.237 177.502 176.300 -0.058 0.000 0.988 187 R CA 0.416 56.480 56.100 -0.059 0.000 1.041 187 R CB -1.331 28.929 30.300 -0.067 0.000 0.926 187 R HN 0.893 nan 8.270 nan 0.000 0.476 188 G N 0.603 109.370 108.800 -0.055 0.000 2.198 188 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 188 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 188 G C -0.019 174.854 174.900 -0.046 0.000 1.042 188 G CA 0.276 45.347 45.100 -0.049 0.000 0.791 188 G HN 0.158 nan 8.290 nan 0.000 0.502 189 V N 1.071 120.956 119.914 -0.048 0.000 2.461 189 V HA 0.372 4.492 4.120 0.000 0.000 0.275 189 V C 1.231 177.309 176.094 -0.027 0.000 1.047 189 V CA -0.710 61.570 62.300 -0.034 0.000 0.955 189 V CB 1.538 33.340 31.823 -0.035 0.000 0.988 189 V HN 0.452 nan 8.190 nan 0.000 0.471 190 R N 3.928 124.408 120.500 -0.034 0.000 2.296 190 R HA 0.315 4.655 4.340 0.000 0.000 0.323 190 R C -1.060 175.208 176.300 -0.054 0.000 1.067 190 R CA -0.264 55.805 56.100 -0.051 0.000 0.946 190 R CB 0.880 31.135 30.300 -0.076 0.000 0.991 190 R HN 0.560 nan 8.270 nan 0.000 0.448 191 V N 4.679 124.577 119.914 -0.028 0.000 2.385 191 V HA 0.101 4.221 4.120 0.000 0.000 0.269 191 V C 0.049 176.072 176.094 -0.117 0.000 1.043 191 V CA -0.390 61.894 62.300 -0.027 0.000 0.906 191 V CB 1.080 32.937 31.823 0.057 0.000 0.995 191 V HN 0.658 nan 8.190 nan 0.000 0.467 192 E N 3.500 123.554 120.200 -0.244 0.000 2.113 192 E HA 0.359 4.709 4.350 0.000 0.000 0.273 192 E C 0.845 177.375 176.600 -0.116 0.000 0.924 192 E CA -0.196 56.089 56.400 -0.191 0.000 0.764 192 E CB 1.603 31.113 29.700 -0.316 0.000 1.104 192 E HN 0.740 nan 8.360 nan 0.000 0.406 193 T N 0.023 114.545 114.554 -0.054 0.000 3.060 193 T HA 0.123 4.473 4.350 0.000 0.000 0.249 193 T C 0.578 175.277 174.700 -0.002 0.000 1.079 193 T CA -0.174 61.899 62.100 -0.044 0.000 1.013 193 T CB -0.103 68.745 68.868 -0.034 0.000 0.975 193 T HN 0.328 nan 8.240 nan 0.000 0.518 194 T N 3.524 118.096 114.554 0.030 0.000 2.916 194 T HA 0.244 4.594 4.350 0.000 0.000 0.303 194 T C 0.452 175.184 174.700 0.053 0.000 1.025 194 T CA -0.325 61.800 62.100 0.041 0.000 1.142 194 T CB 0.561 69.463 68.868 0.056 0.000 0.947 194 T HN 0.343 nan 8.240 nan 0.000 0.544 195 R N 1.878 122.393 120.500 0.025 0.000 2.679 195 R HA 0.228 4.568 4.340 0.000 0.000 0.268 195 R C 0.146 176.446 176.300 0.000 0.000 1.044 195 R CA -0.132 55.974 56.100 0.011 0.000 1.105 195 R CB 0.298 30.596 30.300 -0.003 0.000 0.989 195 R HN 0.571 nan 8.270 nan 0.000 0.447 196 I N 2.678 123.230 120.570 -0.029 0.000 2.342 196 I HA 0.090 4.261 4.170 0.000 0.000 0.291 196 I C 1.666 177.745 176.117 -0.064 0.000 1.010 196 I CA 0.009 61.264 61.300 -0.076 0.000 1.308 196 I CB 1.390 39.307 38.000 -0.139 0.000 1.400 196 I HN 0.642 nan 8.210 nan 0.000 0.488 197 R N 5.555 126.018 120.500 -0.061 0.000 2.064 197 R HA 0.080 4.420 4.340 0.000 0.000 0.221 197 R C 0.037 176.300 176.300 -0.062 0.000 1.136 197 R CA 0.914 56.984 56.100 -0.050 0.000 0.980 197 R CB 0.504 30.782 30.300 -0.036 0.000 0.876 197 R HN 0.841 nan 8.270 nan 0.000 0.437 198 E N -0.376 119.779 120.200 -0.075 0.000 2.429 198 E HA 0.217 4.567 4.350 0.000 0.000 0.280 198 E C -1.273 175.267 176.600 -0.101 0.000 1.068 198 E CA -0.904 55.448 56.400 -0.081 0.000 0.837 198 E CB 1.001 30.664 29.700 -0.061 0.000 1.357 198 E HN -0.103 nan 8.360 nan 0.000 0.455 199 I N 1.226 121.735 120.570 -0.103 0.000 2.336 199 I HA 0.646 4.816 4.170 0.000 0.000 0.292 199 I C 0.110 176.178 176.117 -0.082 0.000 0.991 199 I CA -0.404 60.830 61.300 -0.109 0.000 1.227 199 I CB 0.303 38.227 38.000 -0.126 0.000 1.366 199 I HN 0.762 nan 8.210 nan 0.000 0.466 200 A N 3.882 126.662 122.820 -0.067 0.000 2.437 200 A HA 0.948 5.268 4.320 0.000 0.000 0.292 200 A C 0.427 177.995 177.584 -0.027 0.000 1.173 200 A CA -0.039 51.972 52.037 -0.042 0.000 0.785 200 A CB 1.146 20.129 19.000 -0.028 0.000 1.351 200 A HN 1.154 nan 8.150 nan 0.000 0.431 201 G N -0.307 108.489 108.800 -0.006 0.000 2.564 201 G HA2 -0.307 3.653 3.960 0.000 0.000 0.273 201 G HA3 -0.307 3.653 3.960 0.000 0.000 0.273 201 G C 0.742 175.666 174.900 0.039 0.000 1.242 201 G CA 1.657 46.774 45.100 0.028 0.000 0.951 201 G HN 2.055 nan 8.290 nan 0.000 0.564 202 H N 0.341 119.410 119.070 -0.002 0.000 2.260 202 H HA 0.444 5.000 4.556 0.000 0.000 0.304 202 H C 1.885 177.205 175.328 -0.013 0.000 1.059 202 H CA 3.124 59.172 56.048 -0.001 0.000 1.305 202 H CB -0.188 29.584 29.762 0.016 0.000 1.388 202 H HN 1.355 nan 8.280 nan 0.000 0.496 203 A N 0.726 123.524 122.820 -0.037 0.000 3.292 203 A HA 0.242 4.562 4.320 0.000 0.000 0.231 203 A C -1.265 176.321 177.584 0.004 0.000 0.952 203 A CA -0.575 51.412 52.037 -0.083 0.000 1.044 203 A CB 0.091 19.058 19.000 -0.055 0.000 1.236 203 A HN 0.348 nan 8.150 nan 0.000 0.525 204 D N 0.993 121.390 120.400 -0.005 0.000 2.295 204 D HA 0.355 4.995 4.640 0.000 0.000 0.248 204 D C 0.006 176.273 176.300 -0.055 0.000 1.154 204 D CA 0.222 54.222 54.000 0.000 0.000 0.857 204 D CB 1.898 42.704 40.800 0.011 0.000 1.117 204 D HN 0.115 nan 8.370 nan 0.000 0.468 205 V N 3.176 123.041 119.914 -0.082 0.000 2.432 205 V HA 0.124 4.244 4.120 0.000 0.000 0.271 205 V C 0.438 176.473 176.094 -0.099 0.000 1.046 205 V CA -0.662 61.526 62.300 -0.188 0.000 0.945 205 V CB 1.421 32.972 31.823 -0.454 0.000 0.992 205 V HN 0.236 nan 8.190 nan 0.000 0.471 206 V N 7.310 127.170 119.914 -0.090 0.000 2.385 206 V HA 0.360 4.481 4.120 0.000 0.000 0.269 206 V C 0.204 176.268 176.094 -0.049 0.000 1.043 206 V CA -0.324 61.948 62.300 -0.047 0.000 0.906 206 V CB 1.116 32.916 31.823 -0.038 0.000 0.995 206 V HN 0.613 nan 8.190 nan 0.000 0.467 207 L N 3.531 124.747 121.223 -0.012 0.000 2.399 207 L HA 0.463 4.803 4.340 0.000 0.000 0.265 207 L C 1.734 178.605 176.870 0.001 0.000 1.089 207 L CA -0.358 54.485 54.840 0.004 0.000 0.802 207 L CB 1.082 43.173 42.059 0.054 0.000 1.180 207 L HN 0.702 nan 8.230 nan 0.000 0.454 208 A N 0.822 123.643 122.820 0.001 0.000 2.076 208 A HA -0.189 4.131 4.320 0.000 0.000 0.220 208 A C 1.455 179.042 177.584 0.004 0.000 1.160 208 A CA 1.689 53.725 52.037 -0.002 0.000 0.653 208 A CB -0.611 18.387 19.000 -0.002 0.000 0.801 208 A HN 0.917 nan 8.150 nan 0.000 0.455 209 D N -2.814 117.593 120.400 0.012 0.000 2.339 209 D HA 0.294 4.935 4.640 0.000 0.000 0.217 209 D C 1.155 177.462 176.300 0.012 0.000 1.050 209 D CA 0.976 54.983 54.000 0.012 0.000 0.856 209 D CB -0.328 40.482 40.800 0.017 0.000 0.922 209 D HN 0.700 nan 8.370 nan 0.000 0.518 210 G N 0.112 108.918 108.800 0.011 0.000 2.232 210 G HA2 -0.268 3.692 3.960 0.000 0.000 0.226 210 G HA3 -0.268 3.692 3.960 0.000 0.000 0.226 210 G C 0.344 175.253 174.900 0.015 0.000 0.996 210 G CA -0.250 44.856 45.100 0.010 0.000 0.626 210 G HN 0.417 nan 8.290 nan 0.000 0.509 211 R N 0.749 121.264 120.500 0.024 0.000 2.539 211 R HA 0.551 4.891 4.340 0.000 0.000 0.275 211 R C -0.032 176.289 176.300 0.035 0.000 1.077 211 R CA 0.608 56.728 56.100 0.033 0.000 1.097 211 R CB 1.278 31.606 30.300 0.046 0.000 1.018 211 R HN 0.216 nan 8.270 nan 0.000 0.483 212 S N 2.674 118.396 115.700 0.037 0.000 2.473 212 S HA 0.482 4.953 4.470 0.000 0.000 0.307 212 S C -0.470 174.167 174.600 0.062 0.000 1.094 212 S CA -0.773 57.449 58.200 0.036 0.000 1.070 212 S CB 0.717 63.930 63.200 0.021 0.000 1.019 212 S HN 0.434 nan 8.310 nan 0.000 0.480 213 I N 3.989 124.610 120.570 0.085 0.000 2.355 213 I HA 0.413 4.583 4.170 0.000 0.000 0.288 213 I C 0.322 176.504 176.117 0.108 0.000 0.999 213 I CA -0.818 60.559 61.300 0.128 0.000 1.163 213 I CB 1.464 39.614 38.000 0.251 0.000 1.316 213 I HN 0.744 nan 8.210 nan 0.000 0.454 214 A N 8.416 131.291 122.820 0.092 0.000 2.347 214 A HA 0.698 5.018 4.320 0.000 0.000 0.287 214 A C -0.462 177.187 177.584 0.108 0.000 1.199 214 A CA -0.032 52.056 52.037 0.086 0.000 0.851 214 A CB 0.152 19.192 19.000 0.067 0.000 1.118 214 A HN 0.708 nan 8.150 nan 0.000 0.525 215 L N 1.689 122.986 121.223 0.124 0.000 2.301 215 L HA 0.617 4.957 4.340 0.000 0.000 0.264 215 L C 1.322 178.297 176.870 0.175 0.000 1.016 215 L CA -0.567 54.363 54.840 0.149 0.000 0.821 215 L CB 2.063 44.227 42.059 0.174 0.000 1.346 215 L HN 0.697 nan 8.230 nan 0.000 0.429 216 A N 0.646 123.570 122.820 0.173 0.000 2.021 216 A HA 0.550 4.870 4.320 0.000 0.000 0.216 216 A C 0.781 178.537 177.584 0.287 0.000 1.163 216 A CA 1.011 53.160 52.037 0.187 0.000 0.676 216 A CB -0.118 18.953 19.000 0.118 0.000 0.818 216 A HN 0.816 nan 8.150 nan 0.000 0.453 217 G N -1.939 107.005 108.800 0.240 0.000 2.576 217 G HA2 0.516 4.476 3.960 0.000 0.000 0.290 217 G HA3 0.516 4.476 3.960 0.000 0.000 0.290 217 G C -1.695 173.294 174.900 0.148 0.000 1.442 217 G CA -0.624 44.603 45.100 0.211 0.000 0.792 217 G HN 0.212 nan 8.290 nan 0.000 0.491 218 L N -0.459 120.762 121.223 -0.004 0.000 2.370 218 L HA 0.750 5.090 4.340 0.000 0.000 0.266 218 L C -1.189 175.549 176.870 -0.221 0.000 1.002 218 L CA -0.799 54.050 54.840 0.015 0.000 0.818 218 L CB 2.397 44.443 42.059 -0.022 0.000 1.325 218 L HN 0.486 nan 8.230 nan 0.000 0.418 219 F N 0.112 120.160 119.950 0.163 0.000 2.551 219 F HA 0.718 5.245 4.527 0.000 0.000 0.316 219 F C 0.293 176.258 175.800 0.275 0.000 1.089 219 F CA -0.463 57.661 58.000 0.206 0.000 0.915 219 F CB 2.440 41.450 39.000 0.016 0.000 1.186 219 F HN 0.292 nan 8.300 nan 0.000 0.456 220 T N 1.291 116.175 114.554 0.550 0.000 2.787 220 T HA 0.375 4.725 4.350 0.000 0.000 0.297 220 T C -1.972 173.024 174.700 0.492 0.000 1.221 220 T CA -0.756 61.637 62.100 0.490 0.000 1.006 220 T CB 1.643 70.679 68.868 0.280 0.000 1.328 220 T HN 0.587 nan 8.240 nan 0.000 0.509 221 Q N 2.395 122.381 119.800 0.310 0.000 2.348 221 Q HA 0.504 4.844 4.340 0.000 0.000 0.265 221 Q C -2.852 173.206 176.000 0.096 0.000 0.998 221 Q CA -2.104 53.805 55.803 0.177 0.000 0.831 221 Q CB 1.567 30.342 28.738 0.061 0.000 1.251 221 Q HN 0.414 nan 8.270 nan 0.000 0.456 222 P HA 0.256 nan 4.420 nan 0.000 0.281 222 P C -0.838 176.435 177.300 -0.045 0.000 1.249 222 P CA -0.526 62.537 63.100 -0.061 0.000 0.810 222 P CB 1.497 33.127 31.700 -0.117 0.000 1.008 223 K N 2.356 122.710 120.400 -0.078 0.000 2.201 223 K HA 0.337 4.657 4.320 0.000 0.000 0.278 223 K C -0.457 176.104 176.600 -0.065 0.000 1.027 223 K CA -0.588 55.666 56.287 -0.055 0.000 0.909 223 K CB 0.261 32.727 32.500 -0.057 0.000 1.062 223 K HN 0.451 nan 8.250 nan 0.000 0.465 224 L N 5.521 126.718 121.223 -0.043 0.000 2.265 224 L HA 0.412 4.753 4.340 0.000 0.000 0.288 224 L C 0.390 177.233 176.870 -0.045 0.000 1.058 224 L CA -0.583 54.233 54.840 -0.041 0.000 0.809 224 L CB 0.963 43.009 42.059 -0.022 0.000 1.179 224 L HN 0.506 nan 8.230 nan 0.000 0.429 225 R N 3.951 124.420 120.500 -0.051 0.000 2.532 225 R HA 0.609 4.949 4.340 0.000 0.000 0.295 225 R C -0.764 175.499 176.300 -0.062 0.000 0.968 225 R CA -0.834 55.231 56.100 -0.058 0.000 0.916 225 R CB 2.399 32.661 30.300 -0.063 0.000 1.124 225 R HN 0.549 nan 8.270 nan 0.000 0.463 226 I N 2.233 122.753 120.570 -0.083 0.000 2.304 226 I HA 0.103 4.273 4.170 0.000 0.000 0.291 226 I C 0.871 176.899 176.117 -0.148 0.000 1.018 226 I CA -0.242 60.990 61.300 -0.114 0.000 1.260 226 I CB 1.631 39.549 38.000 -0.137 0.000 1.390 226 I HN 0.642 nan 8.210 nan 0.000 0.475 227 T N 3.417 117.887 114.554 -0.141 0.000 3.218 227 T HA 0.402 4.752 4.350 0.000 0.000 0.241 227 T C -0.091 174.493 174.700 -0.194 0.000 0.929 227 T CA -0.544 61.477 62.100 -0.130 0.000 0.979 227 T CB -0.696 68.130 68.868 -0.069 0.000 1.129 227 T HN 0.350 nan 8.240 nan 0.000 0.559 228 V N -1.493 118.213 119.914 -0.348 0.000 2.914 228 V HA 0.730 4.851 4.120 0.000 0.000 0.314 228 V C -0.123 175.672 176.094 -0.500 0.000 1.084 228 V CA -1.038 60.918 62.300 -0.573 0.000 0.963 228 V CB 2.249 33.275 31.823 -1.328 0.000 1.025 228 V HN 0.312 nan 8.190 nan 0.000 0.432 229 D N 1.205 121.378 120.400 -0.378 0.000 2.402 229 D HA 0.043 4.683 4.640 0.000 0.000 0.216 229 D C 0.782 177.058 176.300 -0.039 0.000 1.128 229 D CA 0.168 54.079 54.000 -0.149 0.000 0.833 229 D CB 0.029 40.818 40.800 -0.019 0.000 0.971 229 D HN 0.890 nan 8.370 nan 0.000 0.503 230 W N -0.112 121.190 121.300 0.004 0.000 2.846 230 W HA 0.347 5.007 4.660 -0.000 0.000 0.391 230 W C 0.300 176.823 176.519 0.007 0.000 1.011 230 W CA -0.580 56.770 57.345 0.008 0.000 1.832 230 W CB -0.251 29.216 29.460 0.011 0.000 1.151 230 W HN -0.219 nan 8.180 nan 0.000 0.582 231 I N 1.921 122.517 120.570 0.044 0.000 2.315 231 I HA -0.203 3.967 4.170 0.000 0.000 0.248 231 I C 2.238 178.428 176.117 0.121 0.000 1.117 231 I CA 1.488 62.838 61.300 0.083 0.000 1.404 231 I CB -1.155 36.795 38.000 -0.085 0.000 1.071 231 I HN 0.109 nan 8.210 nan 0.000 0.419 232 E N 1.084 121.332 120.200 0.080 0.000 2.110 232 E HA -0.238 4.112 4.350 0.000 0.000 0.193 232 E C 2.114 178.775 176.600 0.102 0.000 0.988 232 E CA 1.216 57.658 56.400 0.070 0.000 0.804 232 E CB 0.017 29.744 29.700 0.044 0.000 0.745 232 E HN 0.543 nan 8.360 nan 0.000 0.458 233 K N 0.481 120.967 120.400 0.143 0.000 2.288 233 K HA -0.087 4.233 4.320 0.000 0.000 0.201 233 K C 1.801 178.489 176.600 0.146 0.000 1.048 233 K CA 0.843 57.210 56.287 0.134 0.000 0.956 233 K CB -0.013 32.568 32.500 0.135 0.000 0.746 233 K HN 0.126 nan 8.250 nan 0.000 0.461 234 L N 0.284 121.617 121.223 0.183 0.000 2.313 234 L HA 0.108 4.448 4.340 0.000 0.000 0.214 234 L C 1.233 178.192 176.870 0.148 0.000 1.119 234 L CA 0.863 55.813 54.840 0.182 0.000 0.809 234 L CB -0.153 42.019 42.059 0.189 0.000 0.933 234 L HN 0.700 nan 8.230 nan 0.000 0.449 235 G N -1.014 107.853 108.800 0.113 0.000 2.144 235 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 235 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 235 G C 0.160 175.093 174.900 0.055 0.000 0.988 235 G CA -0.156 44.991 45.100 0.079 0.000 0.659 235 G HN 0.277 nan 8.290 nan 0.000 0.522 236 C N 1.531 120.861 119.300 0.051 0.000 2.527 236 C HA 0.742 5.202 4.460 0.000 0.000 0.396 236 C C 1.382 176.379 174.990 0.013 0.000 1.289 236 C CA -0.066 58.966 59.018 0.023 0.000 2.047 236 C CB 0.285 28.037 27.740 0.020 0.000 2.568 236 C HN 1.118 nan 8.230 nan 0.000 0.573 237 A N 3.211 126.033 122.820 0.003 0.000 2.388 237 A HA 0.587 4.907 4.320 0.000 0.000 0.257 237 A C -0.305 177.275 177.584 -0.006 0.000 1.095 237 A CA -0.109 51.928 52.037 -0.000 0.000 0.791 237 A CB 0.243 19.242 19.000 -0.002 0.000 1.029 237 A HN 0.787 nan 8.150 nan 0.000 0.489 238 V N 2.374 122.282 119.914 -0.009 0.000 2.588 238 V HA 0.332 4.452 4.120 0.000 0.000 0.304 238 V C 0.054 176.139 176.094 -0.014 0.000 1.042 238 V CA -0.657 61.634 62.300 -0.016 0.000 0.877 238 V CB 1.651 33.458 31.823 -0.026 0.000 0.996 238 V HN 1.027 nan 8.190 nan 0.000 0.425 239 E N 4.142 124.335 120.200 -0.012 0.000 2.194 239 E HA 0.314 4.664 4.350 0.000 0.000 0.284 239 E C -0.875 175.717 176.600 -0.014 0.000 1.035 239 E CA -0.440 55.954 56.400 -0.010 0.000 0.836 239 E CB 0.839 30.535 29.700 -0.007 0.000 1.070 239 E HN 0.621 nan 8.360 nan 0.000 0.401 240 E N 3.310 123.502 120.200 -0.013 0.000 2.191 240 E HA 0.449 4.799 4.350 0.000 0.000 0.263 240 E C -0.471 176.122 176.600 -0.012 0.000 0.881 240 E CA -0.658 55.732 56.400 -0.015 0.000 0.757 240 E CB 1.876 31.565 29.700 -0.017 0.000 1.147 240 E HN 0.702 nan 8.360 nan 0.000 0.414 241 G N 2.136 110.929 108.800 -0.012 0.000 2.866 241 G HA2 0.444 4.404 3.960 0.000 0.000 0.289 241 G HA3 0.444 4.404 3.960 0.000 0.000 0.289 241 G C -1.963 172.932 174.900 -0.009 0.000 1.396 241 G CA -0.972 44.123 45.100 -0.008 0.000 0.848 241 G HN 0.163 nan 8.290 nan 0.000 0.515 242 P HA -0.059 nan 4.420 nan 0.000 0.218 242 P C 1.276 178.573 177.300 -0.004 0.000 1.148 242 P CA 1.047 64.146 63.100 -0.002 0.000 0.822 242 P CB 0.193 31.896 31.700 0.005 0.000 0.784 243 M N -0.910 118.688 119.600 -0.003 0.000 2.505 243 M HA 0.300 4.780 4.480 0.000 0.000 0.230 243 M C 1.163 177.456 176.300 -0.011 0.000 1.153 243 M CA 0.095 55.392 55.300 -0.004 0.000 0.997 243 M CB -0.592 32.010 32.600 0.003 0.000 1.606 243 M HN 0.089 nan 8.290 nan 0.000 0.481 244 G N -0.261 108.530 108.800 -0.016 0.000 2.301 244 G HA2 -0.083 3.877 3.960 0.000 0.000 0.194 244 G HA3 -0.083 3.877 3.960 0.000 0.000 0.194 244 G C -1.157 173.730 174.900 -0.023 0.000 1.266 244 G CA -0.640 44.445 45.100 -0.024 0.000 1.210 244 G HN 0.303 nan 8.290 nan 0.000 0.524 245 S N -0.504 115.179 115.700 -0.028 0.000 2.542 245 S HA 0.878 5.348 4.470 0.000 0.000 0.293 245 S C -0.687 173.898 174.600 -0.025 0.000 1.089 245 S CA -0.241 57.941 58.200 -0.029 0.000 0.961 245 S CB 2.097 65.271 63.200 -0.043 0.000 1.062 245 S HN 1.054 nan 8.310 nan 0.000 0.483 246 T N 1.849 116.391 114.554 -0.020 0.000 2.952 246 T HA 0.443 4.793 4.350 0.000 0.000 0.305 246 T C -0.287 174.404 174.700 -0.014 0.000 1.064 246 T CA -0.542 61.550 62.100 -0.013 0.000 1.008 246 T CB 0.804 69.670 68.868 -0.003 0.000 1.078 246 T HN 0.510 nan 8.240 nan 0.000 0.459 247 I N 2.464 123.026 120.570 -0.013 0.000 2.556 247 I HA 0.143 4.314 4.170 0.000 0.000 0.284 247 I C 0.434 176.550 176.117 -0.002 0.000 1.114 247 I CA -0.510 60.784 61.300 -0.011 0.000 1.418 247 I CB 0.759 38.754 38.000 -0.008 0.000 1.394 247 I HN 0.287 nan 8.210 nan 0.000 0.552 248 V N 5.992 125.904 119.914 -0.004 0.000 2.572 248 V HA 0.186 4.306 4.120 0.000 0.000 0.291 248 V C 0.549 176.644 176.094 0.001 0.000 1.039 248 V CA 0.086 62.385 62.300 -0.001 0.000 1.055 248 V CB 0.993 32.813 31.823 -0.004 0.000 0.969 248 V HN 0.942 nan 8.190 nan 0.000 0.482 249 T N 0.571 115.131 114.554 0.010 0.000 2.896 249 T HA 0.594 4.944 4.350 0.000 0.000 0.297 249 T C -0.774 173.938 174.700 0.021 0.000 1.108 249 T CA -0.999 61.111 62.100 0.017 0.000 1.004 249 T CB 2.024 70.915 68.868 0.038 0.000 1.159 249 T HN 0.667 nan 8.240 nan 0.000 0.499 250 D N 0.363 120.779 120.400 0.027 0.000 2.451 250 D HA 0.369 5.009 4.640 0.000 0.000 0.259 250 D C -1.829 174.499 176.300 0.047 0.000 1.201 250 D CA -2.210 51.810 54.000 0.032 0.000 1.028 250 D CB -0.244 40.574 40.800 0.030 0.000 1.095 250 D HN 0.251 nan 8.370 nan 0.000 0.539 251 P HA 0.019 nan 4.420 nan 0.000 0.222 251 P C 1.065 178.402 177.300 0.061 0.000 1.147 251 P CA 1.213 64.340 63.100 0.044 0.000 0.790 251 P CB 0.005 31.725 31.700 0.033 0.000 0.780 252 M N -1.182 118.467 119.600 0.082 0.000 2.563 252 M HA 0.090 4.570 4.480 0.000 0.000 0.231 252 M C 0.033 176.443 176.300 0.183 0.000 1.136 252 M CA 0.444 55.814 55.300 0.116 0.000 1.026 252 M CB -0.171 32.506 32.600 0.128 0.000 1.597 252 M HN -0.237 nan 8.290 nan 0.000 0.495 253 K N -0.275 120.219 120.400 0.158 0.000 3.391 253 K HA -0.196 4.124 4.320 0.000 0.000 0.307 253 K C -0.160 176.598 176.600 0.264 0.000 1.304 253 K CA 0.699 57.099 56.287 0.188 0.000 0.904 253 K CB -1.992 30.618 32.500 0.183 0.000 1.293 253 K HN 0.568 nan 8.250 nan 0.000 0.470 254 Q N 1.453 121.364 119.800 0.185 0.000 2.261 254 Q HA 0.246 4.586 4.340 0.000 0.000 0.252 254 Q C 0.543 176.480 176.000 -0.105 0.000 0.915 254 Q CA 0.030 55.771 55.803 -0.103 0.000 0.915 254 Q CB 0.975 29.614 28.738 -0.165 0.000 1.204 254 Q HN 0.297 nan 8.270 nan 0.000 0.421 255 T N -0.494 113.950 114.554 -0.182 0.000 2.732 255 T HA 0.087 4.437 4.350 0.000 0.000 0.287 255 T C 1.246 175.892 174.700 -0.090 0.000 0.993 255 T CA 0.042 62.083 62.100 -0.098 0.000 0.966 255 T CB 0.733 69.546 68.868 -0.092 0.000 1.047 255 T HN 0.767 nan 8.240 nan 0.000 0.527 256 T N -2.167 112.358 114.554 -0.048 0.000 3.113 256 T HA 0.283 4.633 4.350 0.000 0.000 0.263 256 T C 0.769 175.451 174.700 -0.029 0.000 1.143 256 T CA 0.058 62.137 62.100 -0.034 0.000 1.090 256 T CB -0.542 68.317 68.868 -0.015 0.000 0.922 256 T HN 0.949 nan 8.240 nan 0.000 0.521 257 A N 1.393 124.193 122.820 -0.033 0.000 2.260 257 A HA 0.622 4.942 4.320 0.000 0.000 0.314 257 A C 0.285 177.867 177.584 -0.004 0.000 1.257 257 A CA -0.924 51.119 52.037 0.011 0.000 0.871 257 A CB 0.314 19.348 19.000 0.056 0.000 1.166 257 A HN 0.442 nan 8.150 nan 0.000 0.522 258 R N 1.639 122.163 120.500 0.040 0.000 2.502 258 R HA 0.297 4.637 4.340 0.000 0.000 0.292 258 R C 1.363 177.873 176.300 0.350 0.000 0.998 258 R CA 1.893 58.037 56.100 0.074 0.000 1.056 258 R CB 0.051 30.314 30.300 -0.062 0.000 0.939 258 R HN 1.648 nan 8.270 nan 0.000 0.411 259 G N 3.578 112.549 108.800 0.285 0.000 2.175 259 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 259 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 259 G C 0.094 175.023 174.900 0.048 0.000 0.982 259 G CA -0.028 45.335 45.100 0.439 0.000 0.641 259 G HN 0.541 nan 8.290 nan 0.000 0.527 260 I N 0.751 121.134 120.570 -0.312 0.000 2.389 260 I HA 0.614 4.784 4.170 0.000 0.000 0.288 260 I C -0.217 175.549 176.117 -0.585 0.000 0.999 260 I CA -0.926 60.176 61.300 -0.330 0.000 1.129 260 I CB 1.109 38.964 38.000 -0.242 0.000 1.288 260 I HN -0.045 nan 8.210 nan 0.000 0.444 261 F N 4.071 124.014 119.950 -0.011 0.000 2.541 261 F HA 0.849 5.376 4.527 0.000 0.000 0.331 261 F C 0.357 176.157 175.800 0.001 0.000 1.057 261 F CA -0.753 57.254 58.000 0.010 0.000 0.975 261 F CB 1.825 40.836 39.000 0.017 0.000 1.246 261 F HN 0.424 nan 8.300 nan 0.000 0.484 262 A N 0.456 123.382 122.820 0.176 0.000 2.515 262 A HA 0.866 5.186 4.320 0.000 0.000 0.298 262 A C -1.343 176.299 177.584 0.096 0.000 1.059 262 A CA -0.759 51.340 52.037 0.102 0.000 0.698 262 A CB 1.150 20.183 19.000 0.055 0.000 1.289 262 A HN 1.228 nan 8.150 nan 0.000 0.404 263 C N -0.615 118.727 119.300 0.070 0.000 3.239 263 C HA 1.003 5.463 4.460 0.000 0.000 0.329 263 C C 0.585 175.603 174.990 0.046 0.000 1.252 263 C CA -0.056 58.997 59.018 0.057 0.000 1.323 263 C CB 0.910 28.683 27.740 0.055 0.000 1.663 263 C HN 3.057 nan 8.230 nan 0.000 0.487 264 G N 1.732 110.557 108.800 0.041 0.000 2.660 264 G HA2 -0.032 3.928 3.960 0.000 0.000 0.215 264 G HA3 -0.032 3.928 3.960 0.000 0.000 0.215 264 G C -0.094 174.831 174.900 0.041 0.000 1.345 264 G CA 0.651 45.777 45.100 0.043 0.000 0.877 264 G HN 0.932 nan 8.290 nan 0.000 0.549 265 D N -0.720 119.709 120.400 0.048 0.000 2.182 265 D HA -0.063 4.577 4.640 0.000 0.000 0.201 265 D C 2.551 178.869 176.300 0.030 0.000 0.986 265 D CA 1.330 55.357 54.000 0.045 0.000 0.847 265 D CB -0.262 40.572 40.800 0.056 0.000 0.942 265 D HN 0.476 nan 8.370 nan 0.000 0.467 266 V N 0.229 120.158 119.914 0.024 0.000 2.660 266 V HA -0.206 3.914 4.120 0.000 0.000 0.257 266 V C 1.606 177.705 176.094 0.009 0.000 1.088 266 V CA 2.007 64.311 62.300 0.007 0.000 1.106 266 V CB -0.170 31.654 31.823 0.002 0.000 0.686 266 V HN 0.281 nan 8.190 nan 0.000 0.481 267 A N -0.898 121.934 122.820 0.021 0.000 2.585 267 A HA 0.445 4.765 4.320 0.000 0.000 0.266 267 A C 0.872 178.470 177.584 0.024 0.000 1.178 267 A CA -0.310 51.740 52.037 0.022 0.000 0.966 267 A CB 0.222 19.241 19.000 0.032 0.000 1.170 267 A HN 0.395 nan 8.150 nan 0.000 0.558 268 R N 0.880 121.396 120.500 0.026 0.000 2.531 268 R HA 0.299 4.639 4.340 0.000 0.000 0.293 268 R C -2.470 173.850 176.300 0.034 0.000 1.124 268 R CA -1.361 54.756 56.100 0.029 0.000 0.945 268 R CB 1.806 32.125 30.300 0.032 0.000 1.195 268 R HN 0.029 nan 8.270 nan 0.000 0.433 269 P HA -0.033 nan 4.420 nan 0.000 0.226 269 P C 0.140 177.478 177.300 0.063 0.000 1.153 269 P CA 0.683 63.805 63.100 0.036 0.000 0.777 269 P CB 0.442 32.155 31.700 0.022 0.000 0.794 270 A N 0.276 123.138 122.820 0.070 0.000 3.218 270 A HA 0.590 4.911 4.320 0.000 0.000 0.321 270 A C 0.752 178.397 177.584 0.103 0.000 1.012 270 A CA -0.472 51.629 52.037 0.106 0.000 0.948 270 A CB -0.311 18.742 19.000 0.088 0.000 1.050 270 A HN 0.196 nan 8.150 nan 0.000 0.492 271 G N 0.399 109.264 108.800 0.109 0.000 2.547 271 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 271 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 271 G C 0.129 175.080 174.900 0.084 0.000 1.211 271 G CA 0.346 45.491 45.100 0.075 0.000 0.950 271 G HN 1.289 nan 8.290 nan 0.000 0.504 272 S N -2.174 113.537 115.700 0.019 0.000 2.656 272 S HA 0.384 4.854 4.470 0.000 0.000 0.273 272 S C 0.659 175.170 174.600 -0.149 0.000 1.168 272 S CA -0.198 57.984 58.200 -0.029 0.000 0.817 272 S CB 1.330 64.509 63.200 -0.034 0.000 1.146 272 S HN 0.430 nan 8.310 nan 0.000 0.475 273 V N 1.309 121.047 119.914 -0.294 0.000 2.358 273 V HA -0.055 4.066 4.120 0.000 0.000 0.246 273 V C 3.041 178.771 176.094 -0.608 0.000 1.047 273 V CA 2.431 64.362 62.300 -0.614 0.000 1.035 273 V CB -1.617 29.655 31.823 -0.918 0.000 0.658 273 V HN 1.017 nan 8.190 nan 0.000 0.452 274 A N -0.138 122.451 122.820 -0.384 0.000 1.917 274 A HA -0.206 4.114 4.320 0.000 0.000 0.219 274 A C 2.208 179.738 177.584 -0.091 0.000 1.182 274 A CA 2.031 53.984 52.037 -0.140 0.000 0.633 274 A CB -0.565 18.506 19.000 0.119 0.000 0.819 274 A HN 0.518 nan 8.150 nan 0.000 0.448 275 L N -1.177 119.998 121.223 -0.080 0.000 2.156 275 L HA -0.084 4.256 4.340 0.000 0.000 0.208 275 L C 3.045 179.894 176.870 -0.036 0.000 1.095 275 L CA 0.729 55.548 54.840 -0.035 0.000 0.770 275 L CB -0.463 41.586 42.059 -0.016 0.000 0.914 275 L HN 0.431 nan 8.230 nan 0.000 0.439 276 A N -0.111 122.667 122.820 -0.070 0.000 1.902 276 A HA -0.150 4.170 4.320 0.000 0.000 0.217 276 A C 2.324 179.897 177.584 -0.019 0.000 1.181 276 A CA 1.810 53.830 52.037 -0.027 0.000 0.623 276 A CB -0.782 18.212 19.000 -0.009 0.000 0.818 276 A HN 0.173 nan 8.150 nan 0.000 0.443 277 V N -0.063 119.805 119.914 -0.076 0.000 2.295 277 V HA -0.170 3.950 4.120 0.000 0.000 0.246 277 V C 2.840 178.948 176.094 0.023 0.000 1.049 277 V CA 1.967 64.253 62.300 -0.023 0.000 1.024 277 V CB -1.548 30.242 31.823 -0.055 0.000 0.648 277 V HN 0.606 nan 8.190 nan 0.000 0.447 278 G N -0.342 108.472 108.800 0.023 0.000 2.446 278 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 278 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 278 G C 1.257 176.173 174.900 0.027 0.000 1.168 278 G CA 1.138 46.260 45.100 0.035 0.000 0.771 278 G HN 0.497 nan 8.290 nan 0.000 0.551 279 D N 0.429 120.842 120.400 0.022 0.000 2.149 279 D HA -0.012 4.628 4.640 0.000 0.000 0.201 279 D C 2.674 178.990 176.300 0.028 0.000 0.972 279 D CA 1.122 55.139 54.000 0.029 0.000 0.835 279 D CB -0.731 40.087 40.800 0.031 0.000 0.966 279 D HN 0.287 nan 8.370 nan 0.000 0.476 280 G N 0.846 109.660 108.800 0.022 0.000 2.418 280 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 280 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 280 G C 1.715 176.613 174.900 -0.003 0.000 1.158 280 G CA 1.255 46.362 45.100 0.012 0.000 0.771 280 G HN 0.384 nan 8.290 nan 0.000 0.545 281 A N 0.298 123.122 122.820 0.006 0.000 1.902 281 A HA -0.039 4.282 4.320 0.000 0.000 0.217 281 A C 2.335 179.914 177.584 -0.009 0.000 1.181 281 A CA 2.335 54.370 52.037 -0.002 0.000 0.623 281 A CB -0.390 18.620 19.000 0.017 0.000 0.818 281 A HN 0.403 nan 8.150 nan 0.000 0.443 282 M N 0.204 119.807 119.600 0.006 0.000 2.117 282 M HA -0.019 4.461 4.480 0.000 0.000 0.262 282 M C 2.130 178.421 176.300 -0.014 0.000 1.065 282 M CA 1.791 57.096 55.300 0.009 0.000 1.114 282 M CB -0.603 32.015 32.600 0.030 0.000 1.361 282 M HN 0.366 nan 8.290 nan 0.000 0.408 283 A N -0.585 122.228 122.820 -0.012 0.000 1.898 283 A HA 0.068 4.388 4.320 0.000 0.000 0.216 283 A C 2.341 179.812 177.584 -0.189 0.000 1.181 283 A CA 1.680 53.686 52.037 -0.051 0.000 0.620 283 A CB -1.751 17.270 19.000 0.036 0.000 0.819 283 A HN 0.607 nan 8.150 nan 0.000 0.442 284 G N -0.444 108.280 108.800 -0.126 0.000 2.421 284 G HA2 0.006 3.966 3.960 0.000 0.000 0.216 284 G HA3 0.006 3.966 3.960 0.000 0.000 0.216 284 G C 1.774 176.595 174.900 -0.132 0.000 1.171 284 G CA 1.469 46.482 45.100 -0.145 0.000 0.775 284 G HN 0.788 nan 8.290 nan 0.000 0.543 285 A N 1.163 123.937 122.820 -0.076 0.000 1.902 285 A HA 0.234 4.554 4.320 0.000 0.000 0.217 285 A C 2.807 180.352 177.584 -0.065 0.000 1.181 285 A CA 2.366 54.394 52.037 -0.014 0.000 0.623 285 A CB -0.786 18.220 19.000 0.010 0.000 0.818 285 A HN 0.809 nan 8.150 nan 0.000 0.443 286 A N -0.285 122.436 122.820 -0.165 0.000 1.930 286 A HA 0.208 4.528 4.320 0.000 0.000 0.217 286 A C 2.482 179.764 177.584 -0.504 0.000 1.175 286 A CA 1.929 53.836 52.037 -0.217 0.000 0.627 286 A CB -0.928 17.993 19.000 -0.132 0.000 0.815 286 A HN 1.029 nan 8.150 nan 0.000 0.443 287 A N -1.135 121.156 122.820 -0.882 0.000 1.902 287 A HA -0.202 4.118 4.320 0.000 0.000 0.217 287 A C 2.075 179.549 177.584 -0.183 0.000 1.181 287 A CA 1.724 53.268 52.037 -0.822 0.000 0.623 287 A CB -1.009 17.606 19.000 -0.642 0.000 0.818 287 A HN 0.804 nan 8.150 nan 0.000 0.443 288 H N -0.482 118.461 119.070 -0.211 0.000 2.319 288 H HA -0.102 4.455 4.556 0.000 0.000 0.299 288 H C 2.334 177.639 175.328 -0.039 0.000 1.092 288 H CA 1.499 57.486 56.048 -0.102 0.000 1.302 288 H CB -0.024 29.684 29.762 -0.089 0.000 1.373 288 H HN 0.408 nan 8.280 nan 0.000 0.497 289 R N 0.327 120.781 120.500 -0.078 0.000 2.127 289 R HA -0.106 4.234 4.340 0.000 0.000 0.238 289 R C 2.718 179.101 176.300 0.138 0.000 1.134 289 R CA 1.359 57.468 56.100 0.015 0.000 0.975 289 R CB -0.172 30.212 30.300 0.140 0.000 0.865 289 R HN 0.426 nan 8.270 nan 0.000 0.447 290 S N 0.360 116.155 115.700 0.158 0.000 2.447 290 S HA -0.053 4.418 4.470 0.000 0.000 0.233 290 S C 1.912 176.648 174.600 0.227 0.000 1.006 290 S CA 0.729 59.109 58.200 0.300 0.000 0.957 290 S CB -0.214 63.301 63.200 0.525 0.000 0.773 290 S HN 0.226 nan 8.310 nan 0.000 0.507 291 I N 0.818 121.449 120.570 0.101 0.000 2.400 291 I HA 0.002 4.172 4.170 0.000 0.000 0.248 291 I C 2.323 178.408 176.117 -0.053 0.000 1.109 291 I CA 0.723 62.050 61.300 0.044 0.000 1.425 291 I CB -0.266 37.766 38.000 0.054 0.000 1.094 291 I HN 0.244 nan 8.210 nan 0.000 0.425 292 L N -0.224 120.871 121.223 -0.213 0.000 2.056 292 L HA -0.090 4.250 4.340 0.000 0.000 0.207 292 L C 0.193 176.683 176.870 -0.632 0.000 1.078 292 L CA 1.300 55.814 54.840 -0.543 0.000 0.749 292 L CB -0.152 41.328 42.059 -0.965 0.000 0.901 292 L HN 0.113 nan 8.230 nan 0.000 0.433 293 F N 0.329 120.291 119.950 0.020 0.000 2.453 293 F HA 0.373 4.900 4.527 0.000 0.000 0.358 293 F C -1.887 173.969 175.800 0.093 0.000 1.129 293 F CA -2.280 55.745 58.000 0.042 0.000 1.200 293 F CB -0.312 38.701 39.000 0.021 0.000 1.431 293 F HN -0.099 nan 8.300 nan 0.000 0.503 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.277 63.100 0.294 0.000 0.800 294 P CB 0.000 31.894 31.700 0.323 0.000 0.726