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 3l6u_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVGFTIVND KHEFAQRLIN AFKAEAKANK YEALVATSQN SRISEREQIL DATA SEQUENCE EFVHLKVDAI FITTLDDVYI GSAIEEAKKA GIPVFAIDRX IRSDAVVSSI DATA SEQUENCE TSNNQXIGEQ LASYIKNELI KQTGRSTGRI VEITGTANVY TTNERHRGFL DATA SEQUENCE KGIENEPTLS IVDSVSGNYD PVTSERVXRQ VIDSGIPFDA VYCHNDDIAX DATA SEQUENCE GVLEALKKAK ISGKIVVGID GNRAILEAVD XKSXDATVVQ SAEEXXKVAF DATA SEQUENCE SALKLHTKNK KIPDRFYTYS YLYD 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.631 175.510 0.202 0.000 1.280 9 N CA 0.000 53.103 53.050 0.088 0.000 0.885 9 N CB 0.000 38.500 38.487 0.022 0.000 1.341 10 I N 1.625 122.316 120.570 0.201 0.000 2.498 10 I HA 0.643 4.814 4.170 0.002 0.000 0.290 10 I C -1.467 174.657 176.117 0.011 0.000 1.032 10 I CA -0.996 60.370 61.300 0.110 0.000 1.073 10 I CB 1.826 39.859 38.000 0.055 0.000 1.251 10 I HN -0.161 nan 8.210 nan 0.000 0.426 11 V N 6.977 126.846 119.914 -0.075 0.000 2.487 11 V HA 0.788 4.910 4.120 0.002 0.000 0.298 11 V C 0.431 176.406 176.094 -0.199 0.000 1.028 11 V CA -0.485 61.676 62.300 -0.230 0.000 0.860 11 V CB 1.462 33.030 31.823 -0.426 0.000 0.991 11 V HN 0.908 nan 8.190 nan 0.000 0.427 12 G N 3.080 111.552 108.800 -0.547 0.000 2.371 12 G HA2 0.638 4.599 3.960 0.002 0.000 0.326 12 G HA3 0.638 4.599 3.960 0.002 0.000 0.326 12 G C -1.497 172.967 174.900 -0.728 0.000 1.127 12 G CA -0.266 44.141 45.100 -1.155 0.000 0.885 12 G HN 0.449 nan 8.290 nan 0.000 0.477 13 F N 1.683 121.212 119.950 -0.701 0.000 2.536 13 F HA 0.661 5.189 4.527 0.002 0.000 0.322 13 F C -0.338 175.420 175.800 -0.070 0.000 1.144 13 F CA -1.250 56.410 58.000 -0.566 0.000 0.924 13 F CB 2.375 40.471 39.000 -1.508 0.000 1.181 13 F HN 0.455 nan 8.300 nan 0.000 0.438 14 T N 7.922 122.428 114.554 -0.081 0.000 2.807 14 T HA 0.713 5.064 4.350 0.002 0.000 0.279 14 T C -1.198 173.181 174.700 -0.536 0.000 0.993 14 T CA -0.467 61.505 62.100 -0.212 0.000 0.970 14 T CB 0.608 69.506 68.868 0.051 0.000 0.950 14 T HN 0.685 nan 8.240 nan 0.000 0.441 15 I N 5.756 125.976 120.570 -0.583 0.000 2.730 15 I HA 0.412 4.584 4.170 0.002 0.000 0.298 15 I C 1.500 177.499 176.117 -0.197 0.000 1.089 15 I CA -1.002 60.024 61.300 -0.455 0.000 1.041 15 I CB 2.091 39.689 38.000 -0.670 0.000 1.235 15 I HN 0.580 nan 8.210 nan 0.000 0.423 16 V N 2.872 122.735 119.914 -0.085 0.000 2.363 16 V HA -0.185 3.937 4.120 0.002 0.000 0.254 16 V C 0.284 176.374 176.094 -0.007 0.000 1.074 16 V CA 2.232 64.523 62.300 -0.015 0.000 1.069 16 V CB -1.731 30.120 31.823 0.048 0.000 0.659 16 V HN 1.045 nan 8.190 nan 0.000 0.455 17 N N -3.483 115.215 118.700 -0.003 0.000 3.465 17 N HA 0.220 4.962 4.740 0.002 0.000 0.244 17 N C -0.595 174.909 175.510 -0.010 0.000 1.454 17 N CA -0.001 53.041 53.050 -0.013 0.000 0.865 17 N CB 0.139 38.620 38.487 -0.011 0.000 1.439 17 N HN -0.095 nan 8.380 nan 0.000 0.480 18 D N -1.127 119.258 120.400 -0.024 0.000 2.360 18 D HA 0.031 4.672 4.640 0.002 0.000 0.210 18 D C 1.092 177.382 176.300 -0.017 0.000 1.047 18 D CA 0.204 54.195 54.000 -0.014 0.000 0.854 18 D CB 0.245 41.034 40.800 -0.018 0.000 0.936 18 D HN 0.444 nan 8.370 nan 0.000 0.514 19 K N 1.007 121.370 120.400 -0.063 0.000 1.965 19 K HA -0.107 4.215 4.320 0.002 0.000 0.214 19 K C -0.044 176.506 176.600 -0.082 0.000 1.046 19 K CA 0.840 57.056 56.287 -0.119 0.000 0.944 19 K CB -0.689 31.664 32.500 -0.245 0.000 0.726 19 K HN 0.221 nan 8.250 nan 0.000 0.441 20 H N 1.265 120.354 119.070 0.031 0.000 3.115 20 H HA -0.064 4.493 4.556 0.002 0.000 0.324 20 H C 1.198 176.564 175.328 0.064 0.000 1.007 20 H CA 0.872 56.954 56.048 0.057 0.000 1.385 20 H CB 0.761 30.563 29.762 0.066 0.000 1.351 20 H HN 0.411 nan 8.280 nan 0.000 0.592 21 E N 2.768 123.089 120.200 0.201 0.000 2.150 21 E HA -0.187 4.164 4.350 0.002 0.000 0.193 21 E C 1.312 178.018 176.600 0.176 0.000 0.985 21 E CA 0.600 57.089 56.400 0.148 0.000 0.814 21 E CB 0.034 29.811 29.700 0.129 0.000 0.752 21 E HN 0.669 nan 8.360 nan 0.000 0.466 22 F N 0.908 120.906 119.950 0.080 0.000 2.234 22 F HA 0.015 4.544 4.527 0.003 0.000 0.299 22 F C 1.952 177.795 175.800 0.072 0.000 1.087 22 F CA 1.168 59.197 58.000 0.049 0.000 1.340 22 F CB -0.379 38.619 39.000 -0.004 0.000 1.031 22 F HN 0.088 nan 8.300 nan 0.000 0.500 23 A N -0.125 122.722 122.820 0.045 0.000 1.898 23 A HA -0.206 4.116 4.320 0.002 0.000 0.216 23 A C 2.134 179.703 177.584 -0.024 0.000 1.181 23 A CA 1.660 53.694 52.037 -0.005 0.000 0.620 23 A CB -0.723 18.346 19.000 0.116 0.000 0.819 23 A HN 0.545 nan 8.150 nan 0.000 0.442 24 Q N -0.673 119.134 119.800 0.011 0.000 2.124 24 Q HA -0.149 4.193 4.340 0.002 0.000 0.202 24 Q C 2.286 178.283 176.000 -0.005 0.000 0.977 24 Q CA 1.503 57.318 55.803 0.019 0.000 0.850 24 Q CB -0.170 28.589 28.738 0.035 0.000 0.901 24 Q HN 0.617 nan 8.270 nan 0.000 0.429 25 R N 0.256 120.713 120.500 -0.071 0.000 2.115 25 R HA -0.068 4.273 4.340 0.002 0.000 0.230 25 R C 2.220 178.430 176.300 -0.149 0.000 1.111 25 R CA 0.904 56.942 56.100 -0.103 0.000 0.976 25 R CB -0.176 30.053 30.300 -0.118 0.000 0.870 25 R HN 0.220 nan 8.270 nan 0.000 0.445 26 L N 0.184 121.255 121.223 -0.252 0.000 2.056 26 L HA -0.152 4.189 4.340 0.002 0.000 0.207 26 L C 2.293 179.262 176.870 0.164 0.000 1.078 26 L CA 1.190 55.962 54.840 -0.114 0.000 0.749 26 L CB -0.327 41.679 42.059 -0.089 0.000 0.901 26 L HN 0.170 nan 8.230 nan 0.000 0.433 27 I N 0.087 120.796 120.570 0.231 0.000 2.127 27 I HA -0.328 3.844 4.170 0.002 0.000 0.241 27 I C 2.239 178.509 176.117 0.256 0.000 1.075 27 I CA 1.298 62.796 61.300 0.330 0.000 1.334 27 I CB -0.422 37.688 38.000 0.184 0.000 1.040 27 I HN 0.366 nan 8.210 nan 0.000 0.405 28 N N 1.079 119.858 118.700 0.133 0.000 2.166 28 N HA -0.140 4.602 4.740 0.002 0.000 0.186 28 N C 1.850 177.404 175.510 0.074 0.000 1.019 28 N CA 1.616 54.719 53.050 0.089 0.000 0.856 28 N CB -0.435 38.081 38.487 0.049 0.000 0.993 28 N HN 0.376 nan 8.380 nan 0.000 0.426 29 A N 0.504 123.367 122.820 0.071 0.000 1.930 29 A HA -0.110 4.212 4.320 0.002 0.000 0.217 29 A C 2.092 179.721 177.584 0.074 0.000 1.175 29 A CA 0.823 52.891 52.037 0.050 0.000 0.627 29 A CB -0.860 18.161 19.000 0.035 0.000 0.815 29 A HN 0.277 nan 8.150 nan 0.000 0.443 30 F N 0.885 120.829 119.950 -0.010 0.000 2.102 30 F HA -0.147 4.382 4.527 0.003 0.000 0.298 30 F C 2.129 177.930 175.800 0.002 0.000 1.105 30 F CA 2.154 60.150 58.000 -0.007 0.000 1.239 30 F CB -0.265 38.685 39.000 -0.084 0.000 0.991 30 F HN 0.124 nan 8.300 nan 0.000 0.474 31 K N 0.236 120.622 120.400 -0.022 0.000 2.032 31 K HA -0.167 4.154 4.320 0.002 0.000 0.209 31 K C 2.339 178.806 176.600 -0.222 0.000 1.048 31 K CA 1.408 57.611 56.287 -0.140 0.000 0.927 31 K CB -0.672 31.843 32.500 0.025 0.000 0.712 31 K HN 0.366 nan 8.250 nan 0.000 0.441 32 A N 1.716 124.448 122.820 -0.146 0.000 1.858 32 A HA -0.191 4.130 4.320 0.002 0.000 0.216 32 A C 1.995 179.422 177.584 -0.262 0.000 1.190 32 A CA 1.528 53.472 52.037 -0.156 0.000 0.617 32 A CB -0.325 18.622 19.000 -0.087 0.000 0.827 32 A HN 0.167 nan 8.150 nan 0.000 0.443 33 E N -0.037 119.972 120.200 -0.318 0.000 2.150 33 E HA -0.077 4.275 4.350 0.002 0.000 0.193 33 E C 2.323 178.315 176.600 -1.013 0.000 0.985 33 E CA 1.127 57.214 56.400 -0.521 0.000 0.814 33 E CB -0.662 28.836 29.700 -0.338 0.000 0.752 33 E HN 0.566 nan 8.360 nan 0.000 0.466 34 A N 1.759 123.950 122.820 -1.048 0.000 1.865 34 A HA -0.241 4.080 4.320 0.002 0.000 0.217 34 A C 2.191 179.460 177.584 -0.525 0.000 1.191 34 A CA 2.023 53.470 52.037 -0.984 0.000 0.623 34 A CB -0.484 18.057 19.000 -0.765 0.000 0.826 34 A HN 0.195 nan 8.150 nan 0.000 0.444 35 K N -0.341 119.826 120.400 -0.389 0.000 2.032 35 K HA -0.136 4.186 4.320 0.002 0.000 0.209 35 K C 2.069 178.520 176.600 -0.248 0.000 1.048 35 K CA 1.401 57.538 56.287 -0.250 0.000 0.927 35 K CB -0.371 32.016 32.500 -0.189 0.000 0.712 35 K HN 0.365 nan 8.250 nan 0.000 0.441 36 A N 1.080 123.728 122.820 -0.287 0.000 2.076 36 A HA -0.122 4.199 4.320 0.002 0.000 0.220 36 A C 1.393 178.828 177.584 -0.247 0.000 1.160 36 A CA 1.470 53.364 52.037 -0.238 0.000 0.653 36 A CB -0.297 18.565 19.000 -0.230 0.000 0.801 36 A HN 0.429 nan 8.150 nan 0.000 0.455 37 N N -0.617 117.886 118.700 -0.329 0.000 2.214 37 N HA 0.079 4.821 4.740 0.002 0.000 0.214 37 N C -0.636 174.723 175.510 -0.252 0.000 1.132 37 N CA 0.098 53.006 53.050 -0.237 0.000 0.856 37 N CB 0.296 38.642 38.487 -0.237 0.000 1.020 37 N HN 0.398 nan 8.380 nan 0.000 0.509 38 K N 0.089 120.338 120.400 -0.251 0.000 3.117 38 K HA -0.205 4.117 4.320 0.002 0.000 0.269 38 K C -1.208 175.189 176.600 -0.339 0.000 1.098 38 K CA 0.767 56.891 56.287 -0.273 0.000 0.785 38 K CB -1.592 30.739 32.500 -0.282 0.000 1.242 38 K HN 0.256 nan 8.250 nan 0.000 0.491 39 Y N 0.591 120.778 120.300 -0.189 0.000 2.468 39 Y HA 0.268 4.820 4.550 0.003 0.000 0.342 39 Y C 0.619 176.423 175.900 -0.159 0.000 1.021 39 Y CA -1.080 56.934 58.100 -0.142 0.000 1.079 39 Y CB 1.442 39.830 38.460 -0.119 0.000 1.226 39 Y HN 0.059 nan 8.280 nan 0.000 0.460 40 E N 1.827 122.073 120.200 0.076 0.000 2.289 40 E HA 0.569 4.921 4.350 0.002 0.000 0.278 40 E C -1.057 175.549 176.600 0.010 0.000 1.032 40 E CA -0.582 55.827 56.400 0.016 0.000 0.854 40 E CB 0.750 30.468 29.700 0.029 0.000 1.046 40 E HN 0.723 nan 8.360 nan 0.000 0.409 41 A N 5.699 128.506 122.820 -0.021 0.000 2.276 41 A HA 0.362 4.684 4.320 0.002 0.000 0.300 41 A C -0.758 176.938 177.584 0.187 0.000 1.235 41 A CA -0.593 51.473 52.037 0.047 0.000 0.867 41 A CB 0.383 19.330 19.000 -0.089 0.000 1.137 41 A HN 0.712 nan 8.150 nan 0.000 0.527 42 L N 4.617 125.987 121.223 0.246 0.000 2.316 42 L HA 0.590 4.931 4.340 0.002 0.000 0.280 42 L C -1.277 175.739 176.870 0.244 0.000 1.006 42 L CA -0.612 54.348 54.840 0.200 0.000 0.836 42 L CB 1.329 43.477 42.059 0.149 0.000 1.221 42 L HN 0.442 nan 8.230 nan 0.000 0.418 43 V N 4.336 124.393 119.914 0.237 0.000 2.483 43 V HA 0.789 4.910 4.120 0.002 0.000 0.295 43 V C 0.123 176.294 176.094 0.127 0.000 1.035 43 V CA -0.424 61.978 62.300 0.171 0.000 0.896 43 V CB 1.470 33.399 31.823 0.177 0.000 0.986 43 V HN 0.853 nan 8.190 nan 0.000 0.447 44 A N 3.069 125.930 122.820 0.068 0.000 2.393 44 A HA 0.864 5.186 4.320 0.002 0.000 0.306 44 A C -0.163 177.355 177.584 -0.111 0.000 1.050 44 A CA -0.499 51.542 52.037 0.006 0.000 0.724 44 A CB 1.854 20.861 19.000 0.012 0.000 1.248 44 A HN 0.906 nan 8.150 nan 0.000 0.424 45 T N -0.815 113.682 114.554 -0.094 0.000 2.807 45 T HA 0.521 4.872 4.350 0.002 0.000 0.279 45 T C 0.786 175.434 174.700 -0.086 0.000 0.993 45 T CA 0.117 62.151 62.100 -0.111 0.000 0.970 45 T CB 1.390 70.211 68.868 -0.079 0.000 0.950 45 T HN 1.122 nan 8.240 nan 0.000 0.441 46 S N 1.655 117.304 115.700 -0.085 0.000 2.558 46 S HA -0.008 4.464 4.470 0.002 0.000 0.217 46 S C 0.760 175.330 174.600 -0.051 0.000 0.975 46 S CA -0.348 57.813 58.200 -0.065 0.000 0.912 46 S CB -0.551 62.614 63.200 -0.058 0.000 0.776 46 S HN 0.755 nan 8.310 nan 0.000 0.526 47 Q N 1.784 121.555 119.800 -0.048 0.000 2.434 47 Q HA -0.212 4.129 4.340 0.002 0.000 0.299 47 Q C -0.373 175.605 176.000 -0.037 0.000 1.286 47 Q CA 0.863 56.641 55.803 -0.041 0.000 0.872 47 Q CB -2.680 26.034 28.738 -0.040 0.000 1.193 47 Q HN 0.804 nan 8.270 nan 0.000 0.466 48 N N -1.532 117.151 118.700 -0.029 0.000 2.780 48 N HA -0.160 4.582 4.740 0.002 0.000 0.248 48 N C -0.741 174.740 175.510 -0.049 0.000 1.102 48 N CA 1.303 54.338 53.050 -0.025 0.000 0.697 48 N CB -1.041 37.436 38.487 -0.017 0.000 1.028 48 N HN 0.458 nan 8.380 nan 0.000 0.554 49 S N -0.606 115.059 115.700 -0.058 0.000 2.640 49 S HA 0.419 4.890 4.470 0.002 0.000 0.320 49 S C 1.185 175.726 174.600 -0.098 0.000 1.097 49 S CA -0.708 57.444 58.200 -0.081 0.000 1.092 49 S CB 1.245 64.409 63.200 -0.061 0.000 0.988 49 S HN 0.211 nan 8.310 nan 0.000 0.470 50 R N 3.275 123.662 120.500 -0.188 0.000 2.096 50 R HA -0.017 4.324 4.340 0.002 0.000 0.235 50 R C 1.704 177.958 176.300 -0.077 0.000 1.127 50 R CA 1.796 57.740 56.100 -0.261 0.000 0.968 50 R CB -0.317 29.514 30.300 -0.781 0.000 0.861 50 R HN 0.697 nan 8.270 nan 0.000 0.440 51 I N -0.010 120.512 120.570 -0.081 0.000 2.163 51 I HA -0.333 3.839 4.170 0.002 0.000 0.243 51 I C 2.607 178.762 176.117 0.063 0.000 1.085 51 I CA 1.383 62.742 61.300 0.098 0.000 1.347 51 I CB -0.363 37.658 38.000 0.036 0.000 1.044 51 I HN 0.184 nan 8.210 nan 0.000 0.408 52 S N 0.143 115.842 115.700 -0.002 0.000 2.382 52 S HA -0.271 4.201 4.470 0.002 0.000 0.228 52 S C 2.020 176.600 174.600 -0.033 0.000 1.027 52 S CA 1.900 60.084 58.200 -0.026 0.000 0.991 52 S CB -0.276 62.898 63.200 -0.043 0.000 0.823 52 S HN 0.496 nan 8.310 nan 0.000 0.469 53 E N 0.650 120.845 120.200 -0.008 0.000 2.072 53 E HA -0.181 4.171 4.350 0.002 0.000 0.191 53 E C 2.404 179.013 176.600 0.016 0.000 0.985 53 E CA 0.848 57.245 56.400 -0.005 0.000 0.801 53 E CB -0.261 29.455 29.700 0.026 0.000 0.750 53 E HN 0.495 nan 8.360 nan 0.000 0.452 54 R N 0.291 120.846 120.500 0.092 0.000 2.073 54 R HA -0.159 4.182 4.340 0.002 0.000 0.234 54 R C 2.061 178.352 176.300 -0.014 0.000 1.134 54 R CA 1.674 57.813 56.100 0.065 0.000 0.952 54 R CB -0.044 30.325 30.300 0.115 0.000 0.850 54 R HN 0.151 nan 8.270 nan 0.000 0.433 55 E N 0.660 120.845 120.200 -0.024 0.000 2.153 55 E HA -0.202 4.149 4.350 0.002 0.000 0.194 55 E C 2.017 178.526 176.600 -0.151 0.000 0.988 55 E CA 1.188 57.547 56.400 -0.069 0.000 0.811 55 E CB -0.113 29.554 29.700 -0.055 0.000 0.746 55 E HN 0.510 nan 8.360 nan 0.000 0.466 56 Q N 0.110 119.785 119.800 -0.208 0.000 2.079 56 Q HA -0.054 4.287 4.340 0.002 0.000 0.200 56 Q C 2.338 177.967 176.000 -0.618 0.000 0.974 56 Q CA 0.951 56.482 55.803 -0.453 0.000 0.840 56 Q CB -0.060 28.440 28.738 -0.397 0.000 0.898 56 Q HN 0.285 nan 8.270 nan 0.000 0.430 57 I N 0.290 120.711 120.570 -0.249 0.000 2.226 57 I HA -0.287 3.885 4.170 0.002 0.000 0.245 57 I C 2.007 178.115 176.117 -0.016 0.000 1.100 57 I CA 1.042 62.318 61.300 -0.040 0.000 1.374 57 I CB -0.216 37.815 38.000 0.052 0.000 1.057 57 I HN 0.223 nan 8.210 nan 0.000 0.413 58 L N 0.305 121.499 121.223 -0.049 0.000 2.131 58 L HA -0.206 4.135 4.340 0.002 0.000 0.210 58 L C 2.571 179.451 176.870 0.017 0.000 1.092 58 L CA 1.093 55.928 54.840 -0.008 0.000 0.759 58 L CB -0.501 41.539 42.059 -0.031 0.000 0.903 58 L HN 0.249 nan 8.230 nan 0.000 0.435 59 E N 0.433 120.590 120.200 -0.070 0.000 2.072 59 E HA -0.196 4.155 4.350 0.002 0.000 0.191 59 E C 1.976 178.640 176.600 0.107 0.000 0.985 59 E CA 1.445 57.840 56.400 -0.008 0.000 0.801 59 E CB -0.167 29.450 29.700 -0.139 0.000 0.750 59 E HN 0.270 nan 8.360 nan 0.000 0.452 60 F N 0.009 120.002 119.950 0.071 0.000 2.161 60 F HA -0.134 4.394 4.527 0.002 0.000 0.300 60 F C 2.354 178.193 175.800 0.064 0.000 1.089 60 F CA 0.855 58.891 58.000 0.060 0.000 1.282 60 F CB -1.050 37.982 39.000 0.055 0.000 1.010 60 F HN -0.026 nan 8.300 nan 0.000 0.485 61 V N -0.527 119.539 119.914 0.255 0.000 2.307 61 V HA -0.312 3.809 4.120 0.002 0.000 0.245 61 V C 2.412 178.611 176.094 0.174 0.000 1.045 61 V CA 2.266 64.671 62.300 0.175 0.000 1.024 61 V CB -0.940 30.961 31.823 0.129 0.000 0.651 61 V HN 0.326 nan 8.190 nan 0.000 0.449 62 H N 0.394 119.508 119.070 0.073 0.000 2.390 62 H HA -0.135 4.423 4.556 0.002 0.000 0.298 62 H C 1.807 177.176 175.328 0.070 0.000 1.106 62 H CA 1.782 57.862 56.048 0.054 0.000 1.297 62 H CB -0.346 29.436 29.762 0.033 0.000 1.375 62 H HN 0.371 nan 8.280 nan 0.000 0.509 63 L N 0.121 121.349 121.223 0.009 0.000 2.552 63 L HA 0.007 4.349 4.340 0.002 0.000 0.227 63 L C 0.598 177.474 176.870 0.009 0.000 1.146 63 L CA 0.486 55.302 54.840 -0.040 0.000 0.858 63 L CB -0.167 41.939 42.059 0.079 0.000 0.969 63 L HN 0.221 nan 8.230 nan 0.000 0.451 64 K N 0.431 120.860 120.400 0.048 0.000 3.257 64 K HA -0.149 4.172 4.320 0.002 0.000 0.270 64 K C 0.065 176.701 176.600 0.060 0.000 0.984 64 K CA 0.381 56.701 56.287 0.054 0.000 0.739 64 K CB -1.933 30.585 32.500 0.030 0.000 1.351 64 K HN 0.331 nan 8.250 nan 0.000 0.463 65 V N -2.516 117.440 119.914 0.071 0.000 3.237 65 V HA 0.049 4.170 4.120 0.002 0.000 0.305 65 V C 1.303 177.424 176.094 0.045 0.000 1.096 65 V CA 0.104 62.428 62.300 0.040 0.000 1.130 65 V CB 1.066 32.873 31.823 -0.028 0.000 1.048 65 V HN 0.157 nan 8.190 nan 0.000 0.484 66 D N 1.446 121.874 120.400 0.048 0.000 2.224 66 D HA 0.395 5.036 4.640 0.002 0.000 0.205 66 D C 0.604 176.925 176.300 0.034 0.000 0.965 66 D CA 1.893 55.941 54.000 0.081 0.000 0.852 66 D CB 0.200 41.109 40.800 0.182 0.000 0.947 66 D HN 1.128 nan 8.370 nan 0.000 0.494 67 A N -0.598 122.200 122.820 -0.036 0.000 2.597 67 A HA 0.613 4.934 4.320 0.002 0.000 0.292 67 A C -1.662 175.909 177.584 -0.022 0.000 1.057 67 A CA -0.663 51.382 52.037 0.013 0.000 0.674 67 A CB 0.913 19.937 19.000 0.040 0.000 1.278 67 A HN 0.004 nan 8.150 nan 0.000 0.416 68 I N 1.288 121.939 120.570 0.135 0.000 2.436 68 I HA 0.498 4.669 4.170 0.002 0.000 0.289 68 I C -1.351 175.017 176.117 0.418 0.000 1.010 68 I CA -0.366 61.014 61.300 0.134 0.000 1.098 68 I CB 1.610 39.709 38.000 0.165 0.000 1.266 68 I HN 0.483 nan 8.210 nan 0.000 0.434 69 F N 6.449 126.387 119.950 -0.021 0.000 2.450 69 F HA 0.642 5.171 4.527 0.003 0.000 0.332 69 F C 0.128 176.064 175.800 0.227 0.000 1.093 69 F CA -1.250 56.756 58.000 0.010 0.000 1.003 69 F CB 1.458 40.272 39.000 -0.310 0.000 1.151 69 F HN 0.130 nan 8.300 nan 0.000 0.474 70 I N 1.627 122.406 120.570 0.348 0.000 2.656 70 I HA 0.300 4.472 4.170 0.002 0.000 0.292 70 I C -0.773 175.507 176.117 0.272 0.000 1.144 70 I CA -0.460 61.023 61.300 0.305 0.000 1.038 70 I CB 2.583 40.690 38.000 0.179 0.000 1.244 70 I HN 0.363 nan 8.210 nan 0.000 0.420 71 T N 2.995 117.692 114.554 0.239 0.000 3.155 71 T HA 0.189 4.540 4.350 0.002 0.000 0.384 71 T C -0.048 174.697 174.700 0.074 0.000 1.351 71 T CA -0.274 61.928 62.100 0.169 0.000 1.198 71 T CB 0.795 69.782 68.868 0.198 0.000 1.106 71 T HN 0.611 nan 8.240 nan 0.000 0.564 72 T N 2.029 116.634 114.554 0.085 0.000 2.860 72 T HA 0.296 4.647 4.350 0.002 0.000 0.299 72 T C 1.134 175.869 174.700 0.059 0.000 1.045 72 T CA -0.502 61.641 62.100 0.072 0.000 1.071 72 T CB 0.422 69.346 68.868 0.094 0.000 0.985 72 T HN 0.328 nan 8.240 nan 0.000 0.537 73 L N 1.972 123.224 121.223 0.050 0.000 2.354 73 L HA 0.430 4.772 4.340 0.002 0.000 0.212 73 L C 0.128 177.024 176.870 0.043 0.000 1.091 73 L CA 1.089 55.951 54.840 0.037 0.000 0.828 73 L CB 0.278 42.342 42.059 0.007 0.000 0.973 73 L HN 0.709 nan 8.230 nan 0.000 0.461 74 D N -1.323 119.116 120.400 0.065 0.000 2.300 74 D HA 0.011 4.652 4.640 0.002 0.000 0.218 74 D C 0.227 176.598 176.300 0.118 0.000 1.326 74 D CA 0.057 54.103 54.000 0.077 0.000 0.942 74 D CB 0.682 41.517 40.800 0.058 0.000 1.495 74 D HN 0.187 nan 8.370 nan 0.000 0.545 75 D N 1.980 122.448 120.400 0.113 0.000 2.218 75 D HA -0.129 4.512 4.640 0.002 0.000 0.204 75 D C 1.500 177.867 176.300 0.112 0.000 0.976 75 D CA 0.587 54.662 54.000 0.125 0.000 0.853 75 D CB 0.161 41.060 40.800 0.167 0.000 0.939 75 D HN 0.223 nan 8.370 nan 0.000 0.481 76 V N 0.200 120.178 119.914 0.108 0.000 2.379 76 V HA -0.229 3.893 4.120 0.002 0.000 0.245 76 V C 2.362 178.513 176.094 0.095 0.000 1.044 76 V CA 1.312 63.666 62.300 0.089 0.000 1.036 76 V CB -1.041 30.828 31.823 0.076 0.000 0.664 76 V HN 0.119 nan 8.190 nan 0.000 0.453 77 Y N 1.560 121.868 120.300 0.014 0.000 2.256 77 Y HA -0.204 4.347 4.550 0.002 0.000 0.288 77 Y C 2.041 177.945 175.900 0.007 0.000 1.155 77 Y CA 2.027 60.131 58.100 0.007 0.000 1.203 77 Y CB -0.083 38.379 38.460 0.003 0.000 0.980 77 Y HN 0.432 nan 8.280 nan 0.000 0.530 78 I N -2.967 117.635 120.570 0.054 0.000 3.875 78 I HA 0.336 4.507 4.170 0.002 0.000 0.329 78 I C 2.081 178.180 176.117 -0.029 0.000 1.295 78 I CA 0.605 61.901 61.300 -0.007 0.000 1.129 78 I CB -0.726 37.319 38.000 0.075 0.000 1.008 78 I HN 0.091 nan 8.210 nan 0.000 0.413 79 G N 2.468 111.249 108.800 -0.031 0.000 2.529 79 G HA2 -0.381 3.580 3.960 0.002 0.000 0.219 79 G HA3 -0.381 3.580 3.960 0.002 0.000 0.219 79 G C 1.777 176.654 174.900 -0.038 0.000 1.177 79 G CA 1.641 46.727 45.100 -0.022 0.000 0.773 79 G HN 0.595 nan 8.290 nan 0.000 0.573 80 S N 1.055 116.714 115.700 -0.069 0.000 2.402 80 S HA 0.215 4.687 4.470 0.002 0.000 0.229 80 S C 2.584 177.155 174.600 -0.049 0.000 1.021 80 S CA 1.479 59.642 58.200 -0.061 0.000 0.974 80 S CB -0.402 62.748 63.200 -0.083 0.000 0.800 80 S HN 0.685 nan 8.310 nan 0.000 0.484 81 A N 2.213 124.998 122.820 -0.058 0.000 1.898 81 A HA 0.096 4.417 4.320 0.002 0.000 0.216 81 A C 2.192 179.776 177.584 -0.000 0.000 1.181 81 A CA 1.384 53.403 52.037 -0.030 0.000 0.620 81 A CB -0.641 18.340 19.000 -0.032 0.000 0.819 81 A HN 0.513 nan 8.150 nan 0.000 0.442 82 I N 0.262 120.833 120.570 0.001 0.000 2.394 82 I HA -0.169 4.002 4.170 0.002 0.000 0.251 82 I C 2.148 178.264 176.117 -0.001 0.000 1.136 82 I CA 1.249 62.555 61.300 0.010 0.000 1.425 82 I CB -1.645 36.359 38.000 0.006 0.000 1.079 82 I HN 0.461 nan 8.210 nan 0.000 0.425 83 E N 0.420 120.614 120.200 -0.009 0.000 2.204 83 E HA -0.238 4.113 4.350 0.002 0.000 0.194 83 E C 1.941 178.539 176.600 -0.002 0.000 0.989 83 E CA 0.769 57.163 56.400 -0.010 0.000 0.824 83 E CB 0.052 29.743 29.700 -0.014 0.000 0.756 83 E HN 0.318 nan 8.360 nan 0.000 0.477 84 E N 0.758 120.959 120.200 0.002 0.000 2.106 84 E HA -0.109 4.243 4.350 0.002 0.000 0.192 84 E C 1.809 178.424 176.600 0.026 0.000 0.984 84 E CA 1.140 57.547 56.400 0.011 0.000 0.806 84 E CB -0.146 29.559 29.700 0.010 0.000 0.750 84 E HN 0.253 nan 8.360 nan 0.000 0.458 85 A N 0.823 123.661 122.820 0.030 0.000 1.873 85 A HA -0.206 4.115 4.320 0.002 0.000 0.215 85 A C 2.142 179.739 177.584 0.023 0.000 1.186 85 A CA 1.833 53.894 52.037 0.041 0.000 0.616 85 A CB -0.524 18.505 19.000 0.048 0.000 0.823 85 A HN 0.215 nan 8.150 nan 0.000 0.442 86 K N 0.076 120.479 120.400 0.005 0.000 2.032 86 K HA -0.204 4.118 4.320 0.002 0.000 0.209 86 K C 1.985 178.594 176.600 0.014 0.000 1.048 86 K CA 1.833 58.120 56.287 -0.001 0.000 0.927 86 K CB -0.221 32.271 32.500 -0.013 0.000 0.712 86 K HN 0.437 nan 8.250 nan 0.000 0.441 87 K N -0.196 120.213 120.400 0.015 0.000 2.113 87 K HA -0.146 4.175 4.320 0.002 0.000 0.208 87 K C 1.839 178.456 176.600 0.028 0.000 1.047 87 K CA 1.400 57.698 56.287 0.018 0.000 0.928 87 K CB -0.128 32.381 32.500 0.015 0.000 0.716 87 K HN 0.229 nan 8.250 nan 0.000 0.446 88 A N 0.283 123.124 122.820 0.035 0.000 2.238 88 A HA 0.203 4.525 4.320 0.002 0.000 0.208 88 A C 1.262 178.876 177.584 0.050 0.000 1.177 88 A CA 0.696 52.760 52.037 0.045 0.000 0.804 88 A CB -0.292 18.740 19.000 0.054 0.000 0.823 88 A HN 0.415 nan 8.150 nan 0.000 0.482 89 G N -0.665 108.164 108.800 0.048 0.000 2.160 89 G HA2 -0.227 3.734 3.960 0.002 0.000 0.251 89 G HA3 -0.227 3.734 3.960 0.002 0.000 0.251 89 G C 0.003 174.947 174.900 0.073 0.000 1.008 89 G CA 0.359 45.498 45.100 0.066 0.000 0.724 89 G HN 0.502 nan 8.290 nan 0.000 0.514 90 I N 2.579 123.176 120.570 0.045 0.000 2.307 90 I HA 0.273 4.445 4.170 0.002 0.000 0.289 90 I C -1.640 174.456 176.117 -0.036 0.000 1.021 90 I CA -2.355 58.964 61.300 0.031 0.000 1.224 90 I CB 1.526 39.557 38.000 0.051 0.000 1.376 90 I HN -0.068 nan 8.210 nan 0.000 0.470 91 P HA 0.039 nan 4.420 nan 0.000 0.271 91 P C -0.668 176.499 177.300 -0.222 0.000 1.220 91 P CA 0.023 62.925 63.100 -0.329 0.000 0.768 91 P CB 1.870 33.157 31.700 -0.688 0.000 0.848 92 V N 5.101 124.802 119.914 -0.356 0.000 2.555 92 V HA 0.606 4.727 4.120 0.002 0.000 0.302 92 V C -1.423 174.380 176.094 -0.486 0.000 1.038 92 V CA -0.755 61.425 62.300 -0.199 0.000 0.887 92 V CB 0.747 32.523 31.823 -0.079 0.000 0.991 92 V HN 0.251 nan 8.190 nan 0.000 0.434 93 F N 4.973 124.819 119.950 -0.173 0.000 2.507 93 F HA 0.808 5.336 4.527 0.002 0.000 0.325 93 F C 0.570 176.195 175.800 -0.292 0.000 1.116 93 F CA -0.396 57.400 58.000 -0.340 0.000 0.930 93 F CB 2.020 40.569 39.000 -0.751 0.000 1.146 93 F HN 0.722 nan 8.300 nan 0.000 0.447 94 A N 4.731 127.512 122.820 -0.065 0.000 2.328 94 A HA 0.755 5.076 4.320 0.002 0.000 0.284 94 A C -0.653 176.896 177.584 -0.058 0.000 1.160 94 A CA -0.430 51.590 52.037 -0.027 0.000 0.818 94 A CB 0.149 19.141 19.000 -0.014 0.000 1.087 94 A HN 0.579 nan 8.150 nan 0.000 0.504 95 I N 2.253 122.814 120.570 -0.015 0.000 2.433 95 I HA 0.312 4.484 4.170 0.002 0.000 0.292 95 I C 0.660 176.822 176.117 0.075 0.000 1.001 95 I CA 0.201 61.484 61.300 -0.028 0.000 1.119 95 I CB 1.146 39.093 38.000 -0.088 0.000 1.289 95 I HN 1.009 nan 8.210 nan 0.000 0.438 96 D N 3.758 124.211 120.400 0.088 0.000 3.031 96 D HA -0.237 4.404 4.640 0.002 0.000 0.180 96 D C 0.377 176.746 176.300 0.115 0.000 1.571 96 D CA 1.990 56.077 54.000 0.146 0.000 2.057 96 D CB -0.065 40.866 40.800 0.218 0.000 1.356 96 D HN 0.746 nan 8.370 nan 0.000 0.442 100 R N 4.106 124.586 120.500 -0.034 0.000 2.196 100 R HA 0.671 5.012 4.340 0.002 0.000 0.340 100 R C -0.674 175.622 176.300 -0.007 0.000 1.043 100 R CA 0.102 56.164 56.100 -0.063 0.000 0.883 100 R CB 1.127 31.391 30.300 -0.061 0.000 1.078 100 R HN 0.663 nan 8.270 nan 0.000 0.462 101 S N 2.391 118.070 115.700 -0.034 0.000 2.578 101 S HA 0.014 4.485 4.470 0.002 0.000 0.285 101 S C -0.211 174.362 174.600 -0.046 0.000 1.126 101 S CA -0.743 57.442 58.200 -0.025 0.000 0.878 101 S CB 0.952 64.144 63.200 -0.013 0.000 1.091 101 S HN 0.735 nan 8.310 nan 0.000 0.450 102 D N 2.950 123.328 120.400 -0.037 0.000 2.350 102 D HA 0.103 4.744 4.640 0.002 0.000 0.216 102 D C 1.543 177.810 176.300 -0.054 0.000 0.968 102 D CA 1.090 55.064 54.000 -0.043 0.000 0.894 102 D CB -0.141 40.642 40.800 -0.029 0.000 0.909 102 D HN 0.593 nan 8.370 nan 0.000 0.520 103 A N 0.129 122.917 122.820 -0.053 0.000 2.169 103 A HA 0.230 4.551 4.320 0.002 0.000 0.212 103 A C 0.829 178.347 177.584 -0.110 0.000 1.153 103 A CA -0.056 51.944 52.037 -0.062 0.000 0.756 103 A CB 0.120 19.097 19.000 -0.040 0.000 0.813 103 A HN 0.166 nan 8.150 nan 0.000 0.471 104 V N 0.665 120.504 119.914 -0.125 0.000 2.370 104 V HA 0.118 4.240 4.120 0.002 0.000 0.279 104 V C 1.443 177.387 176.094 -0.250 0.000 1.029 104 V CA -0.249 61.934 62.300 -0.196 0.000 0.870 104 V CB 1.340 33.079 31.823 -0.141 0.000 0.984 104 V HN 0.191 nan 8.190 nan 0.000 0.451 105 V N 3.554 123.206 119.914 -0.436 0.000 2.307 105 V HA -0.040 4.081 4.120 0.002 0.000 0.245 105 V C 1.008 176.951 176.094 -0.251 0.000 1.045 105 V CA 1.917 63.978 62.300 -0.399 0.000 1.024 105 V CB 0.165 31.566 31.823 -0.705 0.000 0.651 105 V HN 0.841 nan 8.190 nan 0.000 0.449 106 S N -1.987 113.550 115.700 -0.271 0.000 2.565 106 S HA 0.534 5.005 4.470 0.002 0.000 0.269 106 S C -1.082 173.512 174.600 -0.010 0.000 1.153 106 S CA -0.481 57.701 58.200 -0.030 0.000 0.835 106 S CB 2.188 65.538 63.200 0.249 0.000 1.122 106 S HN 0.212 nan 8.310 nan 0.000 0.462 107 S N 1.982 117.673 115.700 -0.014 0.000 2.478 107 S HA 0.669 5.140 4.470 0.002 0.000 0.312 107 S C -1.162 173.439 174.600 0.001 0.000 1.094 107 S CA -0.448 57.732 58.200 -0.033 0.000 1.081 107 S CB 0.725 63.875 63.200 -0.083 0.000 1.007 107 S HN 0.514 nan 8.310 nan 0.000 0.475 108 I N 3.483 124.046 120.570 -0.011 0.000 2.382 108 I HA 0.485 4.656 4.170 0.002 0.000 0.285 108 I C 0.495 176.622 176.117 0.016 0.000 1.007 108 I CA -0.012 61.285 61.300 -0.004 0.000 1.142 108 I CB 1.502 39.438 38.000 -0.106 0.000 1.289 108 I HN 0.722 nan 8.210 nan 0.000 0.453 109 T N 0.629 115.227 114.554 0.073 0.000 2.778 109 T HA 0.630 4.982 4.350 0.002 0.000 0.293 109 T C -0.050 174.782 174.700 0.219 0.000 1.144 109 T CA -0.828 61.358 62.100 0.143 0.000 1.010 109 T CB 1.155 70.123 68.868 0.167 0.000 1.325 109 T HN 0.246 nan 8.240 nan 0.000 0.515 110 S N 1.163 116.971 115.700 0.181 0.000 2.624 110 S HA 0.364 4.836 4.470 0.002 0.000 0.263 110 S C 0.378 175.085 174.600 0.178 0.000 1.287 110 S CA -0.664 57.627 58.200 0.153 0.000 0.990 110 S CB 0.087 63.322 63.200 0.058 0.000 0.950 110 S HN 0.767 nan 8.310 nan 0.000 0.561 111 N N 1.962 120.667 118.700 0.007 0.000 2.663 111 N HA 0.111 4.853 4.740 0.002 0.000 0.250 111 N C 0.466 175.869 175.510 -0.178 0.000 1.129 111 N CA -0.087 52.737 53.050 -0.376 0.000 0.995 111 N CB -0.541 37.655 38.487 -0.485 0.000 1.324 111 N HN 0.411 nan 8.380 nan 0.000 0.512 112 N N 1.354 120.005 118.700 -0.081 0.000 2.289 112 N HA -0.150 4.592 4.740 0.002 0.000 0.184 112 N C 0.679 176.174 175.510 -0.025 0.000 1.016 112 N CA 0.722 53.759 53.050 -0.022 0.000 0.872 112 N CB 0.242 38.749 38.487 0.032 0.000 0.973 112 N HN 0.676 nan 8.380 nan 0.000 0.433 116 G N 1.535 110.383 108.800 0.079 0.000 2.446 116 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 116 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 116 G C 1.328 176.258 174.900 0.050 0.000 1.168 116 G CA 1.337 46.523 45.100 0.144 0.000 0.771 116 G HN 0.475 nan 8.290 nan 0.000 0.551 117 E N 0.110 120.299 120.200 -0.019 0.000 2.077 117 E HA -0.166 4.186 4.350 0.002 0.000 0.193 117 E C 2.744 179.298 176.600 -0.076 0.000 0.989 117 E CA 1.128 57.474 56.400 -0.089 0.000 0.800 117 E CB -0.107 29.552 29.700 -0.069 0.000 0.746 117 E HN 0.573 nan 8.360 nan 0.000 0.452 118 Q N 0.005 119.794 119.800 -0.018 0.000 2.084 118 Q HA -0.166 4.176 4.340 0.002 0.000 0.202 118 Q C 2.118 178.149 176.000 0.052 0.000 0.978 118 Q CA 0.829 56.640 55.803 0.014 0.000 0.844 118 Q CB -0.003 28.751 28.738 0.026 0.000 0.898 118 Q HN 0.168 nan 8.270 nan 0.000 0.426 119 L N 0.347 121.607 121.223 0.061 0.000 2.141 119 L HA -0.089 4.252 4.340 0.002 0.000 0.209 119 L C 2.230 179.188 176.870 0.147 0.000 1.094 119 L CA 1.685 56.608 54.840 0.138 0.000 0.763 119 L CB -1.359 40.780 42.059 0.132 0.000 0.908 119 L HN 0.167 nan 8.230 nan 0.000 0.437 120 A N -1.674 121.061 122.820 -0.142 0.000 1.873 120 A HA -0.215 4.107 4.320 0.002 0.000 0.215 120 A C 2.613 180.058 177.584 -0.230 0.000 1.186 120 A CA 1.889 53.588 52.037 -0.564 0.000 0.616 120 A CB -0.856 17.533 19.000 -1.018 0.000 0.823 120 A HN 0.406 nan 8.150 nan 0.000 0.442 121 S N -1.942 113.681 115.700 -0.130 0.000 2.382 121 S HA -0.205 4.266 4.470 0.002 0.000 0.228 121 S C 1.889 176.489 174.600 0.000 0.000 1.027 121 S CA 1.649 59.810 58.200 -0.065 0.000 0.991 121 S CB -0.572 62.608 63.200 -0.035 0.000 0.823 121 S HN 0.637 nan 8.310 nan 0.000 0.469 122 Y N 1.773 122.049 120.300 -0.040 0.000 2.114 122 Y HA -0.071 4.480 4.550 0.002 0.000 0.284 122 Y C 1.961 177.867 175.900 0.008 0.000 1.143 122 Y CA 1.923 60.021 58.100 -0.003 0.000 1.135 122 Y CB -0.483 37.991 38.460 0.024 0.000 0.980 122 Y HN 0.287 nan 8.280 nan 0.000 0.499 123 I N 0.445 121.067 120.570 0.086 0.000 2.226 123 I HA -0.337 3.835 4.170 0.002 0.000 0.245 123 I C 2.571 178.644 176.117 -0.073 0.000 1.100 123 I CA 1.869 63.186 61.300 0.028 0.000 1.374 123 I CB -0.466 37.646 38.000 0.187 0.000 1.057 123 I HN 0.224 nan 8.210 nan 0.000 0.413 124 K N 1.135 121.489 120.400 -0.077 0.000 2.032 124 K HA -0.231 4.090 4.320 0.002 0.000 0.209 124 K C 1.874 178.410 176.600 -0.107 0.000 1.048 124 K CA 1.998 58.234 56.287 -0.085 0.000 0.927 124 K CB -0.039 32.405 32.500 -0.093 0.000 0.712 124 K HN 0.244 nan 8.250 nan 0.000 0.441 125 N N 0.911 119.523 118.700 -0.146 0.000 2.142 125 N HA -0.122 4.620 4.740 0.002 0.000 0.186 125 N C 1.556 176.949 175.510 -0.196 0.000 1.023 125 N CA 1.061 54.017 53.050 -0.157 0.000 0.852 125 N CB -0.227 38.163 38.487 -0.161 0.000 0.998 125 N HN 0.250 nan 8.380 nan 0.000 0.424 126 E N 0.790 120.802 120.200 -0.313 0.000 2.153 126 E HA -0.048 4.303 4.350 0.002 0.000 0.194 126 E C 2.157 178.672 176.600 -0.142 0.000 0.988 126 E CA 0.291 56.520 56.400 -0.285 0.000 0.811 126 E CB -0.235 29.209 29.700 -0.427 0.000 0.746 126 E HN 0.392 nan 8.360 nan 0.000 0.466 127 L N 0.427 121.586 121.223 -0.106 0.000 2.027 127 L HA -0.170 4.171 4.340 0.002 0.000 0.206 127 L C 2.360 179.198 176.870 -0.054 0.000 1.074 127 L CA 0.723 55.529 54.840 -0.057 0.000 0.745 127 L CB -0.339 41.700 42.059 -0.034 0.000 0.898 127 L HN 0.130 nan 8.230 nan 0.000 0.433 128 I N 0.102 120.634 120.570 -0.062 0.000 2.202 128 I HA -0.261 3.910 4.170 0.002 0.000 0.242 128 I C 2.443 178.530 176.117 -0.051 0.000 1.091 128 I CA 1.598 62.868 61.300 -0.051 0.000 1.368 128 I CB -0.993 36.976 38.000 -0.052 0.000 1.058 128 I HN 0.268 nan 8.210 nan 0.000 0.410 129 K N 0.565 120.926 120.400 -0.066 0.000 2.026 129 K HA -0.195 4.126 4.320 0.002 0.000 0.208 129 K C 2.165 178.737 176.600 -0.047 0.000 1.048 129 K CA 1.465 57.718 56.287 -0.058 0.000 0.929 129 K CB -0.154 32.300 32.500 -0.076 0.000 0.713 129 K HN 0.427 nan 8.250 nan 0.000 0.439 130 Q N -0.596 119.173 119.800 -0.051 0.000 2.204 130 Q HA -0.048 4.294 4.340 0.002 0.000 0.198 130 Q C 1.925 177.908 176.000 -0.029 0.000 0.946 130 Q CA 1.579 57.360 55.803 -0.036 0.000 0.859 130 Q CB 0.401 29.119 28.738 -0.034 0.000 0.946 130 Q HN 0.450 nan 8.270 nan 0.000 0.474 131 T N -4.232 110.304 114.554 -0.031 0.000 3.014 131 T HA 0.261 4.612 4.350 0.002 0.000 0.250 131 T C 1.271 175.956 174.700 -0.025 0.000 1.060 131 T CA 0.418 62.502 62.100 -0.027 0.000 1.040 131 T CB 0.637 69.489 68.868 -0.026 0.000 0.971 131 T HN 0.339 nan 8.240 nan 0.000 0.497 132 G N 2.156 110.940 108.800 -0.026 0.000 2.246 132 G HA2 -0.184 3.777 3.960 0.002 0.000 0.273 132 G HA3 -0.184 3.777 3.960 0.002 0.000 0.273 132 G C -0.153 174.735 174.900 -0.021 0.000 1.055 132 G CA -0.141 44.945 45.100 -0.023 0.000 0.851 132 G HN 0.667 nan 8.290 nan 0.000 0.500 133 R N -1.063 119.424 120.500 -0.023 0.000 2.739 133 R HA 0.627 4.968 4.340 0.002 0.000 0.271 133 R C 0.735 177.023 176.300 -0.020 0.000 1.010 133 R CA -0.130 55.958 56.100 -0.019 0.000 0.897 133 R CB 0.999 31.289 30.300 -0.016 0.000 1.236 133 R HN 0.217 nan 8.270 nan 0.000 0.466 134 S N -0.031 115.659 115.700 -0.017 0.000 2.427 134 S HA -0.042 4.430 4.470 0.002 0.000 0.224 134 S C 0.735 175.327 174.600 -0.013 0.000 1.047 134 S CA 0.960 59.149 58.200 -0.019 0.000 0.953 134 S CB 0.113 63.302 63.200 -0.018 0.000 0.824 134 S HN 0.583 nan 8.310 nan 0.000 0.502 135 T N 1.265 115.815 114.554 -0.007 0.000 2.934 135 T HA 0.430 4.782 4.350 0.002 0.000 0.306 135 T C -0.062 174.644 174.700 0.009 0.000 1.042 135 T CA 0.518 62.619 62.100 0.002 0.000 1.145 135 T CB 0.163 69.034 68.868 0.005 0.000 0.982 135 T HN 0.413 nan 8.240 nan 0.000 0.544 136 G N 4.732 113.545 108.800 0.022 0.000 2.723 136 G HA2 0.541 4.503 3.960 0.002 0.000 0.295 136 G HA3 0.541 4.503 3.960 0.002 0.000 0.295 136 G C -1.003 173.940 174.900 0.071 0.000 1.464 136 G CA -0.845 44.280 45.100 0.042 0.000 1.012 136 G HN 0.737 nan 8.290 nan 0.000 0.522 137 R N 2.276 122.832 120.500 0.094 0.000 2.246 137 R HA 0.466 4.808 4.340 0.002 0.000 0.332 137 R C -0.451 175.962 176.300 0.188 0.000 0.974 137 R CA -0.463 55.715 56.100 0.129 0.000 0.837 137 R CB 1.656 32.032 30.300 0.127 0.000 1.145 137 R HN 0.425 nan 8.270 nan 0.000 0.467 138 I N 2.637 123.320 120.570 0.189 0.000 2.412 138 I HA 0.298 4.469 4.170 0.002 0.000 0.296 138 I C -0.263 175.943 176.117 0.147 0.000 0.987 138 I CA -1.095 60.332 61.300 0.212 0.000 1.180 138 I CB 2.065 40.236 38.000 0.285 0.000 1.340 138 I HN 0.229 nan 8.210 nan 0.000 0.455 139 V N 6.368 126.334 119.914 0.087 0.000 2.398 139 V HA 0.422 4.543 4.120 0.002 0.000 0.286 139 V C -0.454 175.610 176.094 -0.050 0.000 1.026 139 V CA -0.163 62.105 62.300 -0.054 0.000 0.868 139 V CB 1.623 33.271 31.823 -0.291 0.000 0.982 139 V HN 0.873 nan 8.190 nan 0.000 0.443 140 E N 6.593 126.750 120.200 -0.072 0.000 2.133 140 E HA 0.390 4.741 4.350 0.002 0.000 0.274 140 E C -1.220 175.218 176.600 -0.271 0.000 0.930 140 E CA -0.811 55.507 56.400 -0.137 0.000 0.770 140 E CB 1.334 31.019 29.700 -0.025 0.000 1.104 140 E HN 0.666 nan 8.360 nan 0.000 0.403 141 I N 4.559 124.909 120.570 -0.367 0.000 2.337 141 I HA 0.115 4.287 4.170 0.002 0.000 0.285 141 I C 0.807 176.528 176.117 -0.659 0.000 1.041 141 I CA -0.279 60.785 61.300 -0.394 0.000 1.199 141 I CB 0.342 38.174 38.000 -0.281 0.000 1.370 141 I HN 0.486 nan 8.210 nan 0.000 0.470 142 T N 4.361 118.458 114.554 -0.762 0.000 2.788 142 T HA 0.576 4.928 4.350 0.002 0.000 0.287 142 T C 0.732 174.963 174.700 -0.781 0.000 1.007 142 T CA -0.126 61.270 62.100 -1.174 0.000 1.005 142 T CB 1.123 69.528 68.868 -0.771 0.000 1.012 142 T HN 0.766 nan 8.240 nan 0.000 0.530 143 G N 0.800 109.189 108.800 -0.685 0.000 2.543 143 G HA2 0.454 4.416 3.960 0.002 0.000 0.290 143 G HA3 0.454 4.416 3.960 0.002 0.000 0.290 143 G C 0.115 174.632 174.900 -0.638 0.000 1.310 143 G CA -0.265 44.114 45.100 -1.201 0.000 1.025 143 G HN 1.008 nan 8.290 nan 0.000 0.502 144 T N -1.565 112.682 114.554 -0.512 0.000 2.908 144 T HA 0.438 4.790 4.350 0.002 0.000 0.301 144 T C 0.627 175.292 174.700 -0.057 0.000 1.019 144 T CA 0.085 62.120 62.100 -0.110 0.000 1.152 144 T CB 0.619 69.554 68.868 0.110 0.000 0.966 144 T HN 1.033 nan 8.240 nan 0.000 0.540 145 A N 3.399 126.171 122.820 -0.080 0.000 2.366 145 A HA 0.484 4.805 4.320 0.002 0.000 0.249 145 A C 1.054 178.607 177.584 -0.052 0.000 1.084 145 A CA -0.469 51.524 52.037 -0.073 0.000 0.794 145 A CB -0.600 18.346 19.000 -0.090 0.000 1.034 145 A HN 1.102 nan 8.150 nan 0.000 0.491 146 N N -2.050 116.601 118.700 -0.080 0.000 2.776 146 N HA -0.133 4.608 4.740 0.002 0.000 0.249 146 N C -0.918 174.522 175.510 -0.117 0.000 1.111 146 N CA 1.231 54.211 53.050 -0.116 0.000 0.711 146 N CB -1.478 36.963 38.487 -0.077 0.000 1.065 146 N HN 0.518 nan 8.380 nan 0.000 0.556 147 V N 0.718 120.587 119.914 -0.074 0.000 2.483 147 V HA 0.234 4.356 4.120 0.002 0.000 0.297 147 V C 0.903 177.004 176.094 0.012 0.000 1.027 147 V CA -0.741 61.565 62.300 0.010 0.000 0.855 147 V CB 1.384 33.292 31.823 0.142 0.000 0.995 147 V HN 0.188 nan 8.190 nan 0.000 0.424 148 Y N 2.354 122.707 120.300 0.089 0.000 2.193 148 Y HA -0.275 4.276 4.550 0.003 0.000 0.285 148 Y C 2.572 178.531 175.900 0.098 0.000 1.166 148 Y CA 2.359 60.512 58.100 0.088 0.000 1.181 148 Y CB -0.259 38.247 38.460 0.076 0.000 0.976 148 Y HN 0.667 nan 8.280 nan 0.000 0.520 149 T N -1.067 113.635 114.554 0.246 0.000 2.759 149 T HA -0.189 4.163 4.350 0.002 0.000 0.269 149 T C 1.848 176.652 174.700 0.174 0.000 1.042 149 T CA 1.855 64.063 62.100 0.179 0.000 1.140 149 T CB -0.443 68.496 68.868 0.118 0.000 0.864 149 T HN 0.400 nan 8.240 nan 0.000 0.455 150 T N 2.290 116.977 114.554 0.222 0.000 2.732 150 T HA -0.075 4.276 4.350 0.002 0.000 0.261 150 T C 2.082 176.881 174.700 0.165 0.000 1.040 150 T CA 0.934 63.159 62.100 0.210 0.000 1.145 150 T CB -0.358 68.615 68.868 0.175 0.000 0.866 150 T HN 0.298 nan 8.240 nan 0.000 0.427 151 N N 1.326 120.111 118.700 0.142 0.000 2.104 151 N HA -0.094 4.647 4.740 0.002 0.000 0.190 151 N C 1.895 177.521 175.510 0.194 0.000 1.024 151 N CA 1.174 54.321 53.050 0.161 0.000 0.853 151 N CB -0.309 38.245 38.487 0.111 0.000 1.008 151 N HN 0.568 nan 8.380 nan 0.000 0.424 152 E N 0.426 120.730 120.200 0.173 0.000 2.072 152 E HA -0.064 4.288 4.350 0.002 0.000 0.191 152 E C 2.054 178.710 176.600 0.093 0.000 0.985 152 E CA 0.719 57.200 56.400 0.135 0.000 0.801 152 E CB -0.023 29.756 29.700 0.131 0.000 0.750 152 E HN 0.321 nan 8.360 nan 0.000 0.452 153 R N -0.331 120.193 120.500 0.039 0.000 2.115 153 R HA -0.132 4.210 4.340 0.002 0.000 0.230 153 R C 2.299 178.660 176.300 0.102 0.000 1.111 153 R CA 1.318 57.400 56.100 -0.031 0.000 0.976 153 R CB -0.263 29.826 30.300 -0.350 0.000 0.870 153 R HN 0.254 nan 8.270 nan 0.000 0.445 154 H N 0.875 119.989 119.070 0.073 0.000 2.307 154 H HA -0.038 4.519 4.556 0.002 0.000 0.303 154 H C 2.185 177.659 175.328 0.243 0.000 1.073 154 H CA 1.864 58.072 56.048 0.267 0.000 1.338 154 H CB 0.058 29.971 29.762 0.251 0.000 1.389 154 H HN -0.026 nan 8.280 nan 0.000 0.503 155 R N -0.078 120.479 120.500 0.095 0.000 2.083 155 R HA -0.104 4.237 4.340 0.002 0.000 0.237 155 R C 2.533 178.835 176.300 0.003 0.000 1.137 155 R CA 1.683 57.795 56.100 0.020 0.000 0.951 155 R CB -0.865 29.490 30.300 0.091 0.000 0.851 155 R HN 0.484 nan 8.270 nan 0.000 0.434 156 G N 0.041 108.867 108.800 0.044 0.000 2.440 156 G HA2 -0.318 3.643 3.960 0.002 0.000 0.218 156 G HA3 -0.318 3.643 3.960 0.002 0.000 0.218 156 G C 1.275 176.178 174.900 0.006 0.000 1.154 156 G CA 0.758 45.869 45.100 0.020 0.000 0.767 156 G HN 0.396 nan 8.290 nan 0.000 0.552 157 F N 0.966 120.851 119.950 -0.108 0.000 2.102 157 F HA 0.070 4.598 4.527 0.001 0.000 0.298 157 F C 2.570 178.274 175.800 -0.160 0.000 1.105 157 F CA 1.085 58.972 58.000 -0.188 0.000 1.239 157 F CB -0.199 38.659 39.000 -0.237 0.000 0.991 157 F HN 0.019 nan 8.300 nan 0.000 0.474 158 L N 0.151 121.360 121.223 -0.022 0.000 2.042 158 L HA -0.281 4.060 4.340 0.002 0.000 0.210 158 L C 2.476 179.274 176.870 -0.121 0.000 1.076 158 L CA 1.884 56.669 54.840 -0.093 0.000 0.749 158 L CB -0.704 41.269 42.059 -0.143 0.000 0.893 158 L HN 0.119 nan 8.230 nan 0.000 0.432 159 K N 0.667 121.005 120.400 -0.104 0.000 2.103 159 K HA -0.140 4.182 4.320 0.002 0.000 0.207 159 K C 1.821 178.339 176.600 -0.138 0.000 1.048 159 K CA 1.649 57.881 56.287 -0.092 0.000 0.930 159 K CB -0.664 31.798 32.500 -0.065 0.000 0.716 159 K HN 0.234 nan 8.250 nan 0.000 0.444 160 G N 0.594 109.263 108.800 -0.218 0.000 2.534 160 G HA2 -0.054 3.907 3.960 0.002 0.000 0.217 160 G HA3 -0.054 3.907 3.960 0.002 0.000 0.217 160 G C 1.338 176.062 174.900 -0.294 0.000 1.128 160 G CA 0.889 45.825 45.100 -0.273 0.000 0.784 160 G HN 0.560 nan 8.290 nan 0.000 0.542 161 I N -1.938 118.456 120.570 -0.294 0.000 4.154 161 I HA 0.322 4.494 4.170 0.002 0.000 0.334 161 I C 1.933 177.978 176.117 -0.119 0.000 1.371 161 I CA 0.377 61.543 61.300 -0.223 0.000 1.110 161 I CB 0.129 37.974 38.000 -0.259 0.000 1.085 161 I HN 0.216 nan 8.210 nan 0.000 0.398 162 E N 1.800 121.940 120.200 -0.100 0.000 2.085 162 E HA -0.202 4.150 4.350 0.002 0.000 0.194 162 E C 0.635 177.207 176.600 -0.046 0.000 0.994 162 E CA 1.422 57.788 56.400 -0.057 0.000 0.801 162 E CB -0.495 29.177 29.700 -0.047 0.000 0.743 162 E HN 0.489 nan 8.360 nan 0.000 0.453 163 N N 1.223 119.890 118.700 -0.055 0.000 2.327 163 N HA 0.058 4.799 4.740 0.002 0.000 0.231 163 N C -0.673 174.809 175.510 -0.047 0.000 1.130 163 N CA 0.254 53.278 53.050 -0.044 0.000 0.845 163 N CB 0.663 39.125 38.487 -0.041 0.000 1.073 163 N HN 0.184 nan 8.380 nan 0.000 0.496 164 E N 0.213 120.382 120.200 -0.053 0.000 2.683 164 E HA 0.232 4.584 4.350 0.002 0.000 0.224 164 E C -1.782 174.798 176.600 -0.034 0.000 1.046 164 E CA -1.696 54.673 56.400 -0.051 0.000 0.811 164 E CB 1.658 31.314 29.700 -0.075 0.000 1.296 164 E HN 0.018 nan 8.360 nan 0.000 0.421 165 P HA -0.179 nan 4.420 nan 0.000 0.217 165 P C 1.357 178.652 177.300 -0.008 0.000 1.148 165 P CA 1.588 64.680 63.100 -0.013 0.000 0.834 165 P CB 0.166 31.859 31.700 -0.011 0.000 0.783 166 T N -4.412 110.134 114.554 -0.013 0.000 3.160 166 T HA 0.094 4.446 4.350 0.002 0.000 0.257 166 T C 0.542 175.241 174.700 -0.002 0.000 1.147 166 T CA 0.373 62.468 62.100 -0.008 0.000 1.064 166 T CB -0.558 68.302 68.868 -0.013 0.000 0.949 166 T HN -0.029 nan 8.240 nan 0.000 0.526 167 L N 1.942 123.161 121.223 -0.007 0.000 2.365 167 L HA 0.686 5.027 4.340 0.002 0.000 0.273 167 L C -0.368 176.514 176.870 0.020 0.000 1.000 167 L CA -0.810 54.032 54.840 0.003 0.000 0.819 167 L CB 2.199 44.239 42.059 -0.032 0.000 1.284 167 L HN 0.313 nan 8.230 nan 0.000 0.418 168 S N 2.404 118.138 115.700 0.057 0.000 2.570 168 S HA 0.649 5.120 4.470 0.002 0.000 0.270 168 S C -0.997 173.677 174.600 0.124 0.000 1.149 168 S CA -0.888 57.358 58.200 0.077 0.000 0.837 168 S CB 1.607 64.843 63.200 0.060 0.000 1.124 168 S HN 0.422 nan 8.310 nan 0.000 0.465 169 I N 2.743 123.397 120.570 0.139 0.000 2.315 169 I HA 0.274 4.445 4.170 0.002 0.000 0.291 169 I C 1.104 177.284 176.117 0.105 0.000 1.006 169 I CA -0.768 60.626 61.300 0.157 0.000 1.265 169 I CB 1.784 39.901 38.000 0.195 0.000 1.387 169 I HN 0.733 nan 8.210 nan 0.000 0.475 170 V N 0.705 120.673 119.914 0.090 0.000 3.660 170 V HA 0.338 4.459 4.120 0.002 0.000 0.276 170 V C -0.058 176.054 176.094 0.031 0.000 1.317 170 V CA 0.480 62.818 62.300 0.065 0.000 1.097 170 V CB -0.020 31.852 31.823 0.081 0.000 0.863 170 V HN 0.821 nan 8.190 nan 0.000 0.438 171 D N -0.721 119.687 120.400 0.012 0.000 2.812 171 D HA 0.476 5.117 4.640 0.002 0.000 0.210 171 D C -1.420 174.850 176.300 -0.050 0.000 1.260 171 D CA 0.143 54.124 54.000 -0.033 0.000 0.817 171 D CB 2.090 42.843 40.800 -0.078 0.000 1.694 171 D HN 0.135 nan 8.370 nan 0.000 0.530 172 S N 2.596 118.259 115.700 -0.062 0.000 2.672 172 S HA 0.766 5.238 4.470 0.002 0.000 0.291 172 S C -1.767 172.750 174.600 -0.139 0.000 1.145 172 S CA -0.524 57.619 58.200 -0.096 0.000 1.013 172 S CB 1.114 64.282 63.200 -0.053 0.000 1.017 172 S HN 0.476 nan 8.310 nan 0.000 0.487 173 V N 3.748 123.549 119.914 -0.188 0.000 3.087 173 V HA 0.730 4.851 4.120 0.002 0.000 0.306 173 V C -0.283 175.666 176.094 -0.242 0.000 1.187 173 V CA -0.556 61.633 62.300 -0.186 0.000 0.999 173 V CB 2.355 34.086 31.823 -0.153 0.000 1.049 173 V HN 0.866 nan 8.190 nan 0.000 0.431 174 S N 3.008 118.575 115.700 -0.221 0.000 2.523 174 S HA 0.517 4.989 4.470 0.002 0.000 0.275 174 S C 0.986 175.451 174.600 -0.226 0.000 1.281 174 S CA 0.374 58.421 58.200 -0.256 0.000 1.050 174 S CB 1.063 64.136 63.200 -0.212 0.000 0.937 174 S HN 1.313 nan 8.310 nan 0.000 0.492 175 G N 2.717 111.353 108.800 -0.272 0.000 3.044 175 G HA2 0.094 4.055 3.960 0.002 0.000 0.223 175 G HA3 0.094 4.055 3.960 0.002 0.000 0.223 175 G C 0.415 175.212 174.900 -0.173 0.000 1.123 175 G CA -0.410 44.570 45.100 -0.201 0.000 0.765 175 G HN 0.856 nan 8.290 nan 0.000 0.546 176 N N 0.197 118.749 118.700 -0.246 0.000 2.716 176 N HA -0.216 4.526 4.740 0.002 0.000 0.250 176 N C -0.404 175.102 175.510 -0.005 0.000 1.033 176 N CA 0.955 53.905 53.050 -0.166 0.000 0.727 176 N CB -1.051 37.401 38.487 -0.058 0.000 0.950 176 N HN 0.452 nan 8.380 nan 0.000 0.541 177 Y N -2.456 117.854 120.300 0.017 0.000 3.515 177 Y HA -0.285 4.266 4.550 0.003 0.000 0.214 177 Y C 0.570 176.560 175.900 0.150 0.000 1.166 177 Y CA 1.337 59.484 58.100 0.078 0.000 1.435 177 Y CB -1.604 36.900 38.460 0.073 0.000 1.414 177 Y HN 0.375 nan 8.280 nan 0.000 0.608 178 D N -0.537 119.955 120.400 0.152 0.000 2.629 178 D HA 0.311 4.953 4.640 0.002 0.000 0.250 178 D C -1.436 174.887 176.300 0.038 0.000 1.126 178 D CA -2.251 51.804 54.000 0.093 0.000 0.852 178 D CB 1.637 42.467 40.800 0.050 0.000 1.335 178 D HN -0.170 nan 8.370 nan 0.000 0.518 179 P HA -0.192 nan 4.420 nan 0.000 0.216 179 P C 1.397 178.696 177.300 -0.001 0.000 1.153 179 P CA 0.804 63.914 63.100 0.018 0.000 0.858 179 P CB 0.332 32.044 31.700 0.020 0.000 0.789 180 V N 0.356 120.266 119.914 -0.006 0.000 2.307 180 V HA -0.190 3.932 4.120 0.002 0.000 0.245 180 V C 2.715 178.796 176.094 -0.022 0.000 1.045 180 V CA 2.649 64.941 62.300 -0.013 0.000 1.024 180 V CB -1.966 29.848 31.823 -0.015 0.000 0.651 180 V HN 0.175 nan 8.190 nan 0.000 0.449 181 T N -0.108 114.430 114.554 -0.026 0.000 2.746 181 T HA -0.183 4.168 4.350 0.002 0.000 0.267 181 T C 2.131 176.799 174.700 -0.054 0.000 1.039 181 T CA 1.895 63.970 62.100 -0.040 0.000 1.142 181 T CB -0.289 68.552 68.868 -0.044 0.000 0.866 181 T HN 0.494 nan 8.240 nan 0.000 0.444 182 S N 0.838 116.506 115.700 -0.053 0.000 2.368 182 S HA -0.120 4.351 4.470 0.002 0.000 0.225 182 S C 2.050 176.615 174.600 -0.058 0.000 1.030 182 S CA 1.054 59.212 58.200 -0.070 0.000 0.999 182 S CB -0.274 62.889 63.200 -0.061 0.000 0.844 182 S HN 0.593 nan 8.310 nan 0.000 0.459 183 E N 1.378 121.556 120.200 -0.036 0.000 2.051 183 E HA -0.207 4.144 4.350 0.002 0.000 0.192 183 E C 2.322 178.902 176.600 -0.033 0.000 0.991 183 E CA 0.941 57.325 56.400 -0.027 0.000 0.799 183 E CB -0.095 29.597 29.700 -0.013 0.000 0.748 183 E HN 0.376 nan 8.360 nan 0.000 0.449 184 R N 0.463 120.942 120.500 -0.035 0.000 2.081 184 R HA -0.060 4.281 4.340 0.002 0.000 0.235 184 R C 1.439 177.710 176.300 -0.049 0.000 1.131 184 R CA 0.935 57.014 56.100 -0.036 0.000 0.960 184 R CB -0.271 30.008 30.300 -0.035 0.000 0.856 184 R HN 0.095 nan 8.270 nan 0.000 0.436 188 Q N 0.943 120.716 119.800 -0.044 0.000 2.061 188 Q HA -0.102 4.239 4.340 0.002 0.000 0.204 188 Q C 1.880 177.851 176.000 -0.049 0.000 0.984 188 Q CA 2.098 57.876 55.803 -0.042 0.000 0.846 188 Q CB 0.019 28.727 28.738 -0.051 0.000 0.902 188 Q HN 0.105 nan 8.270 nan 0.000 0.421 189 V N 1.146 121.008 119.914 -0.086 0.000 2.332 189 V HA -0.286 3.836 4.120 0.002 0.000 0.248 189 V C 2.156 178.214 176.094 -0.060 0.000 1.055 189 V CA 1.693 63.921 62.300 -0.119 0.000 1.038 189 V CB -0.558 31.115 31.823 -0.250 0.000 0.651 189 V HN 0.365 nan 8.190 nan 0.000 0.450 190 I N 0.183 120.737 120.570 -0.026 0.000 2.179 190 I HA -0.231 3.940 4.170 0.002 0.000 0.242 190 I C 2.252 178.409 176.117 0.067 0.000 1.088 190 I CA 1.686 63.035 61.300 0.082 0.000 1.357 190 I CB -0.544 37.511 38.000 0.092 0.000 1.051 190 I HN 0.337 nan 8.210 nan 0.000 0.409 191 D N 0.497 120.914 120.400 0.028 0.000 2.264 191 D HA -0.105 4.537 4.640 0.002 0.000 0.208 191 D C 2.270 178.584 176.300 0.022 0.000 0.966 191 D CA 0.956 54.969 54.000 0.023 0.000 0.864 191 D CB -0.076 40.729 40.800 0.008 0.000 0.933 191 D HN 0.218 nan 8.370 nan 0.000 0.499 192 S N -0.469 115.241 115.700 0.017 0.000 2.442 192 S HA -0.003 4.469 4.470 0.002 0.000 0.236 192 S C 1.909 176.530 174.600 0.035 0.000 1.007 192 S CA 1.026 59.236 58.200 0.015 0.000 0.965 192 S CB -0.014 63.186 63.200 -0.000 0.000 0.773 192 S HN 0.511 nan 8.310 nan 0.000 0.504 193 G N 1.031 109.866 108.800 0.060 0.000 2.234 193 G HA2 -0.284 3.678 3.960 0.002 0.000 0.260 193 G HA3 -0.284 3.678 3.960 0.002 0.000 0.260 193 G C 0.247 175.203 174.900 0.094 0.000 0.987 193 G CA 0.146 45.288 45.100 0.069 0.000 0.625 193 G HN 0.522 nan 8.290 nan 0.000 0.532 194 I N 3.819 124.449 120.570 0.100 0.000 2.821 194 I HA 0.127 4.299 4.170 0.002 0.000 0.294 194 I C -1.067 175.188 176.117 0.231 0.000 1.210 194 I CA -0.883 60.489 61.300 0.121 0.000 1.430 194 I CB 0.476 38.526 38.000 0.084 0.000 1.356 194 I HN 0.062 nan 8.210 nan 0.000 0.563 195 P HA 0.272 nan 4.420 nan 0.000 0.286 195 P C -1.134 176.315 177.300 0.249 0.000 1.269 195 P CA -0.082 63.108 63.100 0.150 0.000 0.787 195 P CB 0.777 32.510 31.700 0.055 0.000 0.920 196 F N 0.128 120.091 119.950 0.021 0.000 2.613 196 F HA 0.520 5.048 4.527 0.002 0.000 0.310 196 F C 0.095 175.913 175.800 0.031 0.000 1.085 196 F CA -1.038 56.980 58.000 0.029 0.000 0.945 196 F CB 0.976 39.995 39.000 0.031 0.000 1.298 196 F HN 0.077 nan 8.300 nan 0.000 0.455 197 D N 0.912 121.373 120.400 0.103 0.000 2.454 197 D HA 0.384 5.025 4.640 0.002 0.000 0.219 197 D C 0.231 176.599 176.300 0.112 0.000 1.081 197 D CA 0.673 54.680 54.000 0.013 0.000 0.867 197 D CB 1.360 42.178 40.800 0.029 0.000 1.054 197 D HN 0.665 nan 8.370 nan 0.000 0.500 198 A N 0.506 123.479 122.820 0.256 0.000 2.587 198 A HA 0.609 4.930 4.320 0.002 0.000 0.293 198 A C -1.327 176.437 177.584 0.299 0.000 1.087 198 A CA -0.540 51.652 52.037 0.259 0.000 0.692 198 A CB 2.052 21.177 19.000 0.209 0.000 1.291 198 A HN -0.101 nan 8.150 nan 0.000 0.407 199 V N 1.554 121.609 119.914 0.235 0.000 2.483 199 V HA 0.368 4.489 4.120 0.002 0.000 0.297 199 V C -1.360 174.827 176.094 0.155 0.000 1.027 199 V CA -0.466 61.921 62.300 0.146 0.000 0.855 199 V CB 1.375 33.259 31.823 0.102 0.000 0.995 199 V HN 0.820 nan 8.190 nan 0.000 0.424 200 Y N 5.096 125.343 120.300 -0.089 0.000 2.404 200 Y HA 0.581 5.132 4.550 0.002 0.000 0.344 200 Y C -0.060 175.768 175.900 -0.120 0.000 0.970 200 Y CA -1.387 56.607 58.100 -0.176 0.000 1.180 200 Y CB 0.790 38.898 38.460 -0.588 0.000 1.138 200 Y HN 0.662 nan 8.280 nan 0.000 0.510 201 C N 6.113 125.338 119.300 -0.125 0.000 2.341 201 C HA 0.253 4.715 4.460 0.002 0.000 0.338 201 C C 1.685 176.515 174.990 -0.266 0.000 1.257 201 C CA -0.409 58.478 59.018 -0.218 0.000 1.883 201 C CB 0.292 27.993 27.740 -0.066 0.000 2.334 201 C HN 0.993 nan 8.230 nan 0.000 0.524 202 H N 1.573 120.366 119.070 -0.462 0.000 2.546 202 H HA -0.015 4.542 4.556 0.002 0.000 0.277 202 H C 0.901 176.218 175.328 -0.019 0.000 1.004 202 H CA 0.749 56.599 56.048 -0.330 0.000 1.231 202 H CB 0.299 29.865 29.762 -0.327 0.000 1.382 202 H HN 0.785 nan 8.280 nan 0.000 0.580 203 N N -0.551 118.224 118.700 0.124 0.000 3.227 203 N HA -0.069 4.672 4.740 0.002 0.000 0.241 203 N C -0.599 174.959 175.510 0.079 0.000 1.480 203 N CA -0.432 52.690 53.050 0.120 0.000 0.886 203 N CB 0.902 39.527 38.487 0.230 0.000 1.406 203 N HN -0.263 nan 8.380 nan 0.000 0.514 204 D N 0.109 120.541 120.400 0.053 0.000 2.219 204 D HA -0.059 4.583 4.640 0.002 0.000 0.205 204 D C 0.648 176.996 176.300 0.080 0.000 0.970 204 D CA 1.020 55.053 54.000 0.055 0.000 0.851 204 D CB 0.049 40.873 40.800 0.040 0.000 0.943 204 D HN 0.475 nan 8.370 nan 0.000 0.488 205 D N 0.313 120.788 120.400 0.125 0.000 2.144 205 D HA -0.062 4.580 4.640 0.002 0.000 0.200 205 D C 2.304 178.657 176.300 0.088 0.000 0.978 205 D CA 0.386 54.465 54.000 0.132 0.000 0.833 205 D CB 0.085 41.021 40.800 0.227 0.000 0.961 205 D HN 0.284 nan 8.370 nan 0.000 0.470 206 I N 1.629 122.248 120.570 0.082 0.000 2.226 206 I HA -0.159 4.013 4.170 0.002 0.000 0.245 206 I C 1.623 177.741 176.117 0.003 0.000 1.100 206 I CA 0.182 61.489 61.300 0.012 0.000 1.374 206 I CB -0.278 37.695 38.000 -0.044 0.000 1.057 206 I HN -0.119 nan 8.210 nan 0.000 0.413 210 V N 2.118 122.030 119.914 -0.002 0.000 2.332 210 V HA -0.104 4.018 4.120 0.002 0.000 0.248 210 V C 2.859 178.970 176.094 0.029 0.000 1.055 210 V CA 2.147 64.447 62.300 0.001 0.000 1.038 210 V CB -0.584 31.238 31.823 -0.002 0.000 0.651 210 V HN 0.370 nan 8.190 nan 0.000 0.450 211 L N -0.405 120.839 121.223 0.036 0.000 2.083 211 L HA -0.190 4.151 4.340 0.002 0.000 0.209 211 L C 2.606 179.499 176.870 0.038 0.000 1.083 211 L CA 1.562 56.429 54.840 0.045 0.000 0.752 211 L CB -0.529 41.557 42.059 0.045 0.000 0.899 211 L HN 0.343 nan 8.230 nan 0.000 0.433 212 E N 0.472 120.689 120.200 0.028 0.000 2.047 212 E HA -0.182 4.170 4.350 0.002 0.000 0.191 212 E C 2.186 178.801 176.600 0.024 0.000 0.987 212 E CA 1.490 57.904 56.400 0.023 0.000 0.799 212 E CB -0.149 29.561 29.700 0.015 0.000 0.752 212 E HN 0.363 nan 8.360 nan 0.000 0.449 213 A N -0.006 122.827 122.820 0.021 0.000 1.902 213 A HA -0.155 4.167 4.320 0.002 0.000 0.217 213 A C 2.054 179.665 177.584 0.045 0.000 1.181 213 A CA 1.446 53.496 52.037 0.023 0.000 0.623 213 A CB -0.619 18.386 19.000 0.008 0.000 0.818 213 A HN 0.289 nan 8.150 nan 0.000 0.443 214 L N -0.229 121.031 121.223 0.061 0.000 2.056 214 L HA -0.080 4.262 4.340 0.002 0.000 0.207 214 L C 2.391 179.295 176.870 0.057 0.000 1.078 214 L CA 2.278 57.167 54.840 0.083 0.000 0.749 214 L CB -0.692 41.428 42.059 0.101 0.000 0.901 214 L HN 0.510 nan 8.230 nan 0.000 0.433 215 K N -0.170 120.257 120.400 0.045 0.000 2.057 215 K HA -0.171 4.151 4.320 0.002 0.000 0.206 215 K C 2.098 178.715 176.600 0.029 0.000 1.050 215 K CA 1.317 57.624 56.287 0.035 0.000 0.935 215 K CB 0.058 32.577 32.500 0.031 0.000 0.715 215 K HN 0.163 nan 8.250 nan 0.000 0.439 216 K N -0.280 120.137 120.400 0.028 0.000 2.155 216 K HA -0.029 4.292 4.320 0.002 0.000 0.203 216 K C 1.725 178.339 176.600 0.024 0.000 1.052 216 K CA 1.061 57.362 56.287 0.022 0.000 0.948 216 K CB 0.059 32.570 32.500 0.018 0.000 0.728 216 K HN 0.176 nan 8.250 nan 0.000 0.448 217 A N 1.176 124.016 122.820 0.033 0.000 2.251 217 A HA 0.013 4.334 4.320 0.002 0.000 0.209 217 A C -0.255 177.349 177.584 0.034 0.000 1.187 217 A CA 0.097 52.156 52.037 0.037 0.000 0.823 217 A CB -0.275 18.757 19.000 0.053 0.000 0.846 217 A HN 0.253 nan 8.150 nan 0.000 0.486 218 K N -0.591 119.826 120.400 0.029 0.000 3.419 218 K HA -0.159 4.162 4.320 0.002 0.000 0.272 218 K C -0.981 175.631 176.600 0.020 0.000 0.973 218 K CA 0.852 57.152 56.287 0.022 0.000 0.749 218 K CB -1.679 30.830 32.500 0.016 0.000 1.403 218 K HN 0.584 nan 8.250 nan 0.000 0.456 219 I N 1.160 121.747 120.570 0.029 0.000 2.468 219 I HA 0.168 4.339 4.170 0.002 0.000 0.285 219 I C 0.422 176.548 176.117 0.016 0.000 1.039 219 I CA -0.525 60.786 61.300 0.018 0.000 1.074 219 I CB 1.828 39.856 38.000 0.047 0.000 1.228 219 I HN 0.344 nan 8.210 nan 0.000 0.436 220 S N 3.114 118.810 115.700 -0.007 0.000 2.745 220 S HA 0.864 5.336 4.470 0.002 0.000 0.306 220 S C 0.699 175.285 174.600 -0.024 0.000 1.137 220 S CA -0.038 58.161 58.200 -0.001 0.000 0.900 220 S CB 1.911 65.114 63.200 0.005 0.000 1.176 220 S HN 1.120 nan 8.310 nan 0.000 0.520 221 G N 0.072 108.866 108.800 -0.009 0.000 2.179 221 G HA2 -0.182 3.779 3.960 0.002 0.000 0.260 221 G HA3 -0.182 3.779 3.960 0.002 0.000 0.260 221 G C -0.227 174.660 174.900 -0.021 0.000 0.977 221 G CA 0.202 45.290 45.100 -0.019 0.000 0.641 221 G HN 0.673 nan 8.290 nan 0.000 0.533 222 K N 0.442 120.839 120.400 -0.006 0.000 2.143 222 K HA 0.544 4.866 4.320 0.002 0.000 0.272 222 K C 0.658 177.305 176.600 0.077 0.000 1.001 222 K CA -0.777 55.522 56.287 0.021 0.000 0.915 222 K CB 1.454 33.989 32.500 0.058 0.000 1.047 222 K HN 0.299 nan 8.250 nan 0.000 0.458 223 I N 2.835 123.463 120.570 0.096 0.000 2.379 223 I HA 0.048 4.219 4.170 0.002 0.000 0.290 223 I C -0.188 176.031 176.117 0.170 0.000 1.063 223 I CA -0.501 60.876 61.300 0.127 0.000 1.351 223 I CB 0.620 38.691 38.000 0.118 0.000 1.410 223 I HN 0.012 nan 8.210 nan 0.000 0.505 224 V N 7.691 127.704 119.914 0.165 0.000 2.540 224 V HA 0.506 4.628 4.120 0.002 0.000 0.302 224 V C -0.077 176.113 176.094 0.160 0.000 1.035 224 V CA -0.606 61.789 62.300 0.158 0.000 0.873 224 V CB 2.170 34.068 31.823 0.125 0.000 0.992 224 V HN 0.399 nan 8.190 nan 0.000 0.428 225 V N 2.987 123.002 119.914 0.167 0.000 2.876 225 V HA 0.977 5.098 4.120 0.002 0.000 0.312 225 V C 0.477 176.646 176.094 0.124 0.000 1.085 225 V CA -0.061 62.325 62.300 0.144 0.000 0.945 225 V CB 2.054 33.989 31.823 0.188 0.000 1.017 225 V HN 1.005 nan 8.190 nan 0.000 0.428 226 G N 2.005 110.851 108.800 0.077 0.000 3.176 226 G HA2 0.883 4.844 3.960 0.002 0.000 0.272 226 G HA3 0.883 4.844 3.960 0.002 0.000 0.272 226 G C -1.561 173.357 174.900 0.031 0.000 1.349 226 G CA -0.666 44.467 45.100 0.055 0.000 0.953 226 G HN 0.580 nan 8.290 nan 0.000 0.559 227 I N -0.702 119.867 120.570 -0.001 0.000 2.692 227 I HA 0.486 4.657 4.170 0.002 0.000 0.293 227 I C -0.704 175.340 176.117 -0.121 0.000 1.200 227 I CA -0.523 60.742 61.300 -0.058 0.000 1.036 227 I CB 2.690 40.663 38.000 -0.046 0.000 1.258 227 I HN 0.600 nan 8.210 nan 0.000 0.421 228 D N 3.001 123.278 120.400 -0.205 0.000 1.576 228 D HA -0.069 4.572 4.640 0.002 0.000 0.261 228 D C 0.917 177.114 176.300 -0.172 0.000 0.548 228 D CA 1.419 55.247 54.000 -0.288 0.000 1.130 228 D CB -0.814 39.876 40.800 -0.183 0.000 1.454 228 D HN 1.063 nan 8.370 nan 0.000 0.804 229 G N 1.089 109.819 108.800 -0.117 0.000 2.140 229 G HA2 -0.236 3.726 3.960 0.002 0.000 0.211 229 G HA3 -0.236 3.726 3.960 0.002 0.000 0.211 229 G C -0.180 174.692 174.900 -0.047 0.000 1.013 229 G CA 0.225 45.250 45.100 -0.125 0.000 0.705 229 G HN 0.314 nan 8.290 nan 0.000 0.508 230 N N -0.218 118.484 118.700 0.003 0.000 2.479 230 N HA 0.329 5.070 4.740 0.002 0.000 0.257 230 N C 1.449 176.969 175.510 0.018 0.000 1.232 230 N CA -0.211 52.864 53.050 0.041 0.000 0.920 230 N CB 0.690 39.218 38.487 0.069 0.000 1.105 230 N HN 0.307 nan 8.380 nan 0.000 0.444 231 R N 2.598 123.113 120.500 0.024 0.000 2.136 231 R HA -0.218 4.123 4.340 0.002 0.000 0.242 231 R C 1.670 177.986 176.300 0.027 0.000 1.131 231 R CA 2.363 58.473 56.100 0.016 0.000 0.937 231 R CB -1.000 29.315 30.300 0.025 0.000 0.863 231 R HN 0.744 nan 8.270 nan 0.000 0.435 232 A N 0.050 122.892 122.820 0.036 0.000 1.978 232 A HA -0.111 4.210 4.320 0.002 0.000 0.220 232 A C 2.048 179.661 177.584 0.049 0.000 1.170 232 A CA 1.622 53.684 52.037 0.042 0.000 0.636 232 A CB -0.471 18.553 19.000 0.041 0.000 0.810 232 A HN 0.334 nan 8.150 nan 0.000 0.448 233 I N -0.344 120.255 120.570 0.047 0.000 2.406 233 I HA -0.103 4.068 4.170 0.002 0.000 0.249 233 I C 2.359 178.528 176.117 0.086 0.000 1.122 233 I CA 0.759 62.094 61.300 0.059 0.000 1.431 233 I CB -1.357 36.671 38.000 0.047 0.000 1.087 233 I HN 0.282 nan 8.210 nan 0.000 0.424 234 L N 0.476 121.735 121.223 0.060 0.000 2.079 234 L HA -0.196 4.145 4.340 0.002 0.000 0.210 234 L C 2.453 179.427 176.870 0.174 0.000 1.081 234 L CA 1.416 56.314 54.840 0.096 0.000 0.752 234 L CB -0.528 41.471 42.059 -0.100 0.000 0.896 234 L HN 0.298 nan 8.230 nan 0.000 0.433 235 E N 0.092 120.354 120.200 0.103 0.000 2.152 235 E HA -0.129 4.223 4.350 0.002 0.000 0.192 235 E C 2.317 178.975 176.600 0.097 0.000 0.983 235 E CA 0.920 57.380 56.400 0.100 0.000 0.818 235 E CB -0.066 29.675 29.700 0.067 0.000 0.758 235 E HN 0.488 nan 8.360 nan 0.000 0.467 236 A N 1.706 124.579 122.820 0.089 0.000 1.902 236 A HA -0.158 4.163 4.320 0.002 0.000 0.217 236 A C 2.592 180.228 177.584 0.087 0.000 1.181 236 A CA 1.718 53.802 52.037 0.078 0.000 0.623 236 A CB -0.850 18.192 19.000 0.071 0.000 0.818 236 A HN 0.226 nan 8.150 nan 0.000 0.443 237 V N -1.780 118.204 119.914 0.116 0.000 2.453 237 V HA -0.066 4.056 4.120 0.002 0.000 0.247 237 V C 0.810 176.953 176.094 0.081 0.000 1.048 237 V CA 1.080 63.440 62.300 0.101 0.000 1.049 237 V CB -1.027 30.873 31.823 0.128 0.000 0.672 237 V HN 0.337 nan 8.190 nan 0.000 0.457 244 A N -0.282 122.557 122.820 0.031 0.000 2.586 244 A HA 0.720 5.041 4.320 0.002 0.000 0.291 244 A C -1.592 175.955 177.584 -0.062 0.000 1.062 244 A CA -0.208 51.772 52.037 -0.095 0.000 0.666 244 A CB 1.955 20.704 19.000 -0.419 0.000 1.281 244 A HN -0.012 nan 8.150 nan 0.000 0.421 245 T N -0.127 114.405 114.554 -0.038 0.000 2.933 245 T HA 0.553 4.904 4.350 0.002 0.000 0.305 245 T C -1.484 173.162 174.700 -0.089 0.000 1.092 245 T CA -0.260 61.819 62.100 -0.035 0.000 1.008 245 T CB 1.258 70.126 68.868 0.000 0.000 1.102 245 T HN 1.162 nan 8.240 nan 0.000 0.469 246 V N 5.181 125.032 119.914 -0.106 0.000 2.385 246 V HA 0.339 4.461 4.120 0.002 0.000 0.269 246 V C 0.375 176.339 176.094 -0.217 0.000 1.043 246 V CA -0.604 61.608 62.300 -0.146 0.000 0.906 246 V CB 1.206 32.981 31.823 -0.080 0.000 0.995 246 V HN 0.758 nan 8.190 nan 0.000 0.467 247 V N 6.552 126.236 119.914 -0.384 0.000 2.455 247 V HA 0.183 4.304 4.120 0.002 0.000 0.273 247 V C 0.477 176.452 176.094 -0.197 0.000 1.045 247 V CA -0.217 61.839 62.300 -0.408 0.000 0.976 247 V CB 0.653 31.951 31.823 -0.876 0.000 0.993 247 V HN 0.894 nan 8.190 nan 0.000 0.475 248 Q N 2.160 121.871 119.800 -0.149 0.000 2.212 248 Q HA 0.467 4.809 4.340 0.002 0.000 0.238 248 Q C -0.034 176.076 176.000 0.183 0.000 0.955 248 Q CA -0.427 55.348 55.803 -0.046 0.000 0.906 248 Q CB 1.512 30.044 28.738 -0.343 0.000 1.215 248 Q HN 0.680 nan 8.270 nan 0.000 0.478 249 S N -0.244 115.619 115.700 0.272 0.000 2.577 249 S HA 0.411 4.883 4.470 0.002 0.000 0.294 249 S C 0.394 175.168 174.600 0.290 0.000 1.161 249 S CA -0.217 58.168 58.200 0.307 0.000 1.143 249 S CB 0.629 64.027 63.200 0.330 0.000 0.991 249 S HN 0.686 nan 8.310 nan 0.000 0.475 250 A N 3.652 126.651 122.820 0.298 0.000 1.902 250 A HA -0.078 4.243 4.320 0.002 0.000 0.217 250 A C 1.928 179.550 177.584 0.063 0.000 1.181 250 A CA 1.719 53.803 52.037 0.078 0.000 0.623 250 A CB -0.661 18.233 19.000 -0.178 0.000 0.818 250 A HN 0.878 nan 8.150 nan 0.000 0.443 251 E N 0.179 120.433 120.200 0.090 0.000 2.058 251 E HA -0.203 4.149 4.350 0.002 0.000 0.194 251 E C 1.086 177.722 176.600 0.060 0.000 0.997 251 E CA 1.112 57.555 56.400 0.072 0.000 0.801 251 E CB -0.115 29.637 29.700 0.086 0.000 0.746 251 E HN 0.594 nan 8.360 nan 0.000 0.450 256 V N 2.256 122.076 119.914 -0.156 0.000 2.343 256 V HA -0.222 3.899 4.120 0.002 0.000 0.247 256 V C 2.360 178.174 176.094 -0.467 0.000 1.051 256 V CA 2.492 64.588 62.300 -0.340 0.000 1.036 256 V CB -0.597 30.992 31.823 -0.390 0.000 0.654 256 V HN 0.469 nan 8.190 nan 0.000 0.451 257 A N -0.423 122.158 122.820 -0.397 0.000 1.883 257 A HA -0.211 4.111 4.320 0.002 0.000 0.217 257 A C 2.027 179.251 177.584 -0.600 0.000 1.186 257 A CA 1.922 53.592 52.037 -0.612 0.000 0.624 257 A CB -0.759 17.806 19.000 -0.725 0.000 0.822 257 A HN 0.469 nan 8.150 nan 0.000 0.444 258 F N 0.507 120.324 119.950 -0.221 0.000 2.293 258 F HA -0.075 4.454 4.527 0.003 0.000 0.300 258 F C 2.706 178.400 175.800 -0.178 0.000 1.086 258 F CA 1.412 59.317 58.000 -0.157 0.000 1.375 258 F CB -0.135 38.804 39.000 -0.100 0.000 1.045 258 F HN 0.137 nan 8.300 nan 0.000 0.516 259 S N -0.428 115.231 115.700 -0.068 0.000 2.406 259 S HA -0.074 4.398 4.470 0.002 0.000 0.228 259 S C 2.337 176.867 174.600 -0.117 0.000 1.020 259 S CA 0.839 58.990 58.200 -0.081 0.000 0.965 259 S CB -0.423 62.699 63.200 -0.130 0.000 0.798 259 S HN 0.351 nan 8.310 nan 0.000 0.488 260 A N 1.378 124.037 122.820 -0.269 0.000 1.930 260 A HA 0.009 4.330 4.320 0.002 0.000 0.217 260 A C 2.050 179.639 177.584 0.007 0.000 1.175 260 A CA 1.064 53.034 52.037 -0.112 0.000 0.627 260 A CB -0.633 18.284 19.000 -0.138 0.000 0.815 260 A HN 0.423 nan 8.150 nan 0.000 0.443 261 L N 0.115 121.155 121.223 -0.304 0.000 2.046 261 L HA -0.135 4.206 4.340 0.002 0.000 0.208 261 L C 2.184 179.144 176.870 0.150 0.000 1.077 261 L CA 2.573 57.330 54.840 -0.137 0.000 0.747 261 L CB -0.725 41.124 42.059 -0.350 0.000 0.896 261 L HN 0.442 nan 8.230 nan 0.000 0.432 262 K N -0.741 119.728 120.400 0.116 0.000 2.026 262 K HA -0.172 4.150 4.320 0.002 0.000 0.208 262 K C 2.156 178.842 176.600 0.144 0.000 1.048 262 K CA 1.773 58.149 56.287 0.148 0.000 0.929 262 K CB -0.247 32.318 32.500 0.109 0.000 0.713 262 K HN 0.400 nan 8.250 nan 0.000 0.439 263 L N 0.210 121.515 121.223 0.137 0.000 2.043 263 L HA -0.273 4.069 4.340 0.002 0.000 0.212 263 L C 2.810 179.774 176.870 0.157 0.000 1.075 263 L CA 1.563 56.485 54.840 0.137 0.000 0.752 263 L CB -0.793 41.362 42.059 0.160 0.000 0.891 263 L HN 0.471 nan 8.230 nan 0.000 0.432 264 H N 0.302 119.463 119.070 0.153 0.000 2.387 264 H HA -0.156 4.402 4.556 0.002 0.000 0.299 264 H C 2.184 177.586 175.328 0.125 0.000 1.090 264 H CA 2.028 58.171 56.048 0.158 0.000 1.332 264 H CB 0.151 30.066 29.762 0.256 0.000 1.386 264 H HN 0.443 nan 8.280 nan 0.000 0.516 265 T N -1.631 113.049 114.554 0.211 0.000 3.035 265 T HA -0.013 4.339 4.350 0.002 0.000 0.268 265 T C 1.532 176.261 174.700 0.048 0.000 1.109 265 T CA 0.508 62.696 62.100 0.145 0.000 1.119 265 T CB 0.038 69.014 68.868 0.181 0.000 0.900 265 T HN 0.134 nan 8.240 nan 0.000 0.503 266 K N 1.064 121.485 120.400 0.035 0.000 2.374 266 K HA 0.184 4.505 4.320 0.002 0.000 0.196 266 K C 0.222 176.811 176.600 -0.019 0.000 1.023 266 K CA -0.134 56.162 56.287 0.015 0.000 1.103 266 K CB 0.060 32.581 32.500 0.034 0.000 0.848 266 K HN 0.296 nan 8.250 nan 0.000 0.528 267 N N 1.749 120.404 118.700 -0.076 0.000 2.735 267 N HA -0.180 4.561 4.740 0.002 0.000 0.248 267 N C -0.686 174.797 175.510 -0.046 0.000 1.083 267 N CA 1.035 54.023 53.050 -0.103 0.000 0.703 267 N CB -1.102 37.340 38.487 -0.074 0.000 1.005 267 N HN 0.362 nan 8.380 nan 0.000 0.550 268 K N 0.755 121.148 120.400 -0.012 0.000 2.106 268 K HA 0.299 4.621 4.320 0.002 0.000 0.246 268 K C 0.674 177.292 176.600 0.031 0.000 0.987 268 K CA -0.719 55.579 56.287 0.017 0.000 0.904 268 K CB 1.583 34.107 32.500 0.040 0.000 1.071 268 K HN 0.066 nan 8.250 nan 0.000 0.453 269 K N 2.195 122.612 120.400 0.029 0.000 2.412 269 K HA 0.105 4.427 4.320 0.002 0.000 0.281 269 K C -0.887 175.747 176.600 0.057 0.000 1.027 269 K CA 0.150 56.454 56.287 0.028 0.000 0.989 269 K CB 0.251 32.758 32.500 0.010 0.000 0.935 269 K HN 0.419 nan 8.250 nan 0.000 0.475 270 I N 6.570 127.178 120.570 0.064 0.000 2.436 270 I HA 0.278 4.450 4.170 0.002 0.000 0.289 270 I C -2.029 174.086 176.117 -0.003 0.000 1.010 270 I CA -2.770 58.596 61.300 0.109 0.000 1.098 270 I CB 1.787 39.910 38.000 0.205 0.000 1.266 270 I HN 0.605 nan 8.210 nan 0.000 0.434 271 P HA -0.016 nan 4.420 nan 0.000 0.265 271 P C 0.211 177.318 177.300 -0.322 0.000 1.187 271 P CA 0.069 62.950 63.100 -0.365 0.000 0.766 271 P CB 0.709 31.918 31.700 -0.819 0.000 0.820 272 D N 1.855 122.100 120.400 -0.259 0.000 2.178 272 D HA -0.123 4.518 4.640 0.002 0.000 0.201 272 D C 0.430 176.588 176.300 -0.237 0.000 0.980 272 D CA 1.220 55.103 54.000 -0.195 0.000 0.842 272 D CB 0.268 40.970 40.800 -0.163 0.000 0.948 272 D HN 0.461 nan 8.370 nan 0.000 0.472 273 R N -2.081 118.181 120.500 -0.397 0.000 2.680 273 R HA 0.506 4.847 4.340 0.002 0.000 0.269 273 R C -1.559 174.340 176.300 -0.669 0.000 1.026 273 R CA -0.856 54.993 56.100 -0.418 0.000 0.889 273 R CB 0.498 30.542 30.300 -0.427 0.000 1.241 273 R HN -0.140 nan 8.270 nan 0.000 0.463 274 F N 0.740 120.445 119.950 -0.408 0.000 2.551 274 F HA 0.502 5.030 4.527 0.003 0.000 0.316 274 F C -0.971 174.582 175.800 -0.413 0.000 1.089 274 F CA -0.850 56.945 58.000 -0.342 0.000 0.915 274 F CB 2.038 40.931 39.000 -0.178 0.000 1.186 274 F HN 0.347 nan 8.300 nan 0.000 0.456 275 Y N 0.513 120.895 120.300 0.137 0.000 2.352 275 Y HA 0.487 5.039 4.550 0.002 0.000 0.339 275 Y C 0.361 176.268 175.900 0.012 0.000 0.992 275 Y CA -1.523 56.614 58.100 0.061 0.000 1.100 275 Y CB 1.821 40.306 38.460 0.041 0.000 1.192 275 Y HN 0.557 nan 8.280 nan 0.000 0.458 276 T N 0.224 114.862 114.554 0.140 0.000 2.907 276 T HA 0.495 4.846 4.350 0.002 0.000 0.284 276 T C -0.482 174.219 174.700 0.002 0.000 1.004 276 T CA -0.819 61.233 62.100 -0.081 0.000 1.063 276 T CB 0.558 69.365 68.868 -0.102 0.000 0.992 276 T HN 0.366 nan 8.240 nan 0.000 0.483 277 Y N 0.558 120.935 120.300 0.127 0.000 2.426 277 Y HA 0.648 5.199 4.550 0.002 0.000 0.344 277 Y C 0.199 176.167 175.900 0.113 0.000 1.256 277 Y CA -1.640 56.527 58.100 0.111 0.000 1.451 277 Y CB -0.177 38.346 38.460 0.105 0.000 1.342 277 Y HN 0.714 nan 8.280 nan 0.000 0.600 278 S N 0.675 116.581 115.700 0.344 0.000 2.704 278 S HA 0.695 5.167 4.470 0.002 0.000 0.296 278 S C -1.777 172.973 174.600 0.250 0.000 1.138 278 S CA -0.791 57.547 58.200 0.230 0.000 0.875 278 S CB 1.718 64.975 63.200 0.096 0.000 1.151 278 S HN 0.782 nan 8.310 nan 0.000 0.500 279 Y N 0.238 120.575 120.300 0.062 0.000 2.358 279 Y HA 0.559 5.111 4.550 0.003 0.000 0.324 279 Y C -1.375 174.556 175.900 0.052 0.000 1.123 279 Y CA -1.160 56.966 58.100 0.043 0.000 1.067 279 Y CB 0.415 38.890 38.460 0.024 0.000 1.230 279 Y HN 0.527 nan 8.280 nan 0.000 0.429 280 L N 6.632 127.940 121.223 0.142 0.000 2.433 280 L HA 0.223 4.564 4.340 0.002 0.000 0.275 280 L C -1.334 175.623 176.870 0.146 0.000 1.128 280 L CA 0.206 55.063 54.840 0.027 0.000 0.875 280 L CB -0.190 41.854 42.059 -0.024 0.000 1.171 280 L HN 0.952 nan 8.230 nan 0.000 0.463 281 Y N 6.011 126.255 120.300 -0.094 0.000 2.353 281 Y HA 0.368 4.919 4.550 0.002 0.000 0.340 281 Y C -0.040 175.846 175.900 -0.024 0.000 0.972 281 Y CA -0.811 57.297 58.100 0.014 0.000 1.157 281 Y CB 0.748 39.180 38.460 -0.047 0.000 1.157 281 Y HN 0.744 nan 8.280 nan 0.000 0.495 282 D N 0.000 120.156 120.400 -0.406 0.000 6.856 282 D HA 0.000 4.641 4.640 0.002 0.000 0.175 282 D CA 0.000 53.823 54.000 -0.295 0.000 0.868 282 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 282 D HN 0.000 nan 8.370 nan 0.000 0.683